REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3glm_1_D DATA FIRST_RESID 3 DATA SEQUENCE MYSMPGYFQN MPTIGKELVN PNPENEQEIK AVESDIHESI KKALDAGITS DATA SEQUENCE EEKLNERGQL SAMQRINALI DPGTWCPLNS LFNPENNKFG TTNIVNGLGR DATA SEQUENCE VDGKWVYIVA SDNKKMAGAW VPGQAENLIR CSDAAKMMHL PLIYLLNCSG DATA SEQUENCE VEFPNQDKVY PNRRGGGTPF FRNSELNQLG IPVIVGIYGT NPAGGGYHSI DATA SEQUENCE SPTILIAHQD ANMAVGGAGX XXXXXXXXXX XXXXAEQIIA AQIENSKLKV DATA SEQUENCE PAPGSVPIHY DETGFFREVY QNDLGVIDGI KKYISYLPAY NLEFFRVDTP DATA SEQUENCE KAPQLPAEDL YSIIPMNQKR PYDIYEVIAR LFDNSEFSEY KKGYGPEMVT DATA SEQUENCE GLAKVNGLLV GVIANVQGLL MNYPEYKQNS VGIGGKLYRQ GLIKMNEFVT DATA SEQUENCE LCARDRIPLI WLQDTTGIDV GDEAEKAELL GLGQSLIYSI ENSKLPSLEI DATA SEQUENCE TIRKASAAAH YVLGGPQGNN TNVFSIGTGA CEYYVMPGET AANAMYSRKL DATA SEQUENCE VKAXXXXXXX QPIIGKMNDM IQMYTDKSRP KYCTEKGMVD EIVDMTEVRP DATA SEQUENCE YIQAFTEAAY QNPQSICPMH QMLTPRSTRE FETF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 175.881 176.300 -0.698 0.000 1.140 3 M CA 0.000 55.015 55.300 -0.475 0.000 0.988 3 M CB 0.000 32.248 32.600 -0.586 0.000 1.302 4 Y N 0.122 120.422 120.300 0.001 0.000 2.536 4 Y HA 0.635 5.216 4.550 0.051 0.000 0.347 4 Y C 0.777 176.704 175.900 0.044 0.000 1.000 4 Y CA -0.989 57.115 58.100 0.007 0.000 1.051 4 Y CB 1.498 39.974 38.460 0.026 0.000 1.259 4 Y HN -0.143 nan 8.280 nan 0.000 0.468 5 S N 2.808 118.646 115.700 0.230 0.000 2.549 5 S HA 0.193 4.694 4.470 0.052 0.000 0.279 5 S C 0.026 174.835 174.600 0.348 0.000 1.321 5 S CA -0.320 58.015 58.200 0.225 0.000 1.054 5 S CB -0.139 63.193 63.200 0.221 0.000 0.899 5 S HN 0.740 nan 8.310 nan 0.000 0.497 6 M N 1.742 121.500 119.600 0.262 0.000 2.350 6 M HA -0.139 4.372 4.480 0.052 0.000 0.190 6 M C -2.189 174.251 176.300 0.232 0.000 0.710 6 M CA -0.190 55.258 55.300 0.246 0.000 0.495 6 M CB -1.391 31.356 32.600 0.246 0.000 1.136 6 M HN 0.409 nan 8.290 nan 0.000 0.901 7 P HA -0.078 nan 4.420 nan 0.000 0.220 7 P C 1.554 178.895 177.300 0.068 0.000 1.148 7 P CA 1.784 64.979 63.100 0.158 0.000 0.803 7 P CB 0.047 31.823 31.700 0.128 0.000 0.782 8 G N -1.970 106.837 108.800 0.011 0.000 2.448 8 G HA2 -0.248 3.743 3.960 0.052 0.000 0.219 8 G HA3 -0.248 3.743 3.960 0.052 0.000 0.219 8 G C 1.132 175.888 174.900 -0.240 0.000 1.127 8 G CA 0.614 45.648 45.100 -0.109 0.000 0.766 8 G HN 0.273 nan 8.290 nan 0.000 0.552 9 Y N -1.611 118.538 120.300 -0.251 0.000 2.396 9 Y HA 0.328 4.909 4.550 0.052 0.000 0.292 9 Y C 2.033 177.700 175.900 -0.388 0.000 1.128 9 Y CA 0.403 58.230 58.100 -0.455 0.000 1.194 9 Y CB 0.290 38.193 38.460 -0.930 0.000 1.124 9 Y HN 0.182 nan 8.280 nan 0.000 0.543 10 F N -0.859 119.192 119.950 0.169 0.000 2.717 10 F HA 0.176 4.735 4.527 0.053 0.000 0.295 10 F C 0.679 176.497 175.800 0.029 0.000 1.117 10 F CA -0.075 57.972 58.000 0.078 0.000 1.361 10 F CB 0.371 39.401 39.000 0.049 0.000 1.112 10 F HN -0.171 nan 8.300 nan 0.000 0.594 11 Q N 0.074 119.980 119.800 0.177 0.000 2.248 11 Q HA 0.277 4.648 4.340 0.052 0.000 0.263 11 Q C -0.345 175.695 176.000 0.066 0.000 1.007 11 Q CA -0.727 55.139 55.803 0.105 0.000 0.877 11 Q CB 1.332 30.128 28.738 0.097 0.000 1.315 11 Q HN 0.170 nan 8.270 nan 0.000 0.454 12 N N 0.443 119.177 118.700 0.057 0.000 2.725 12 N HA -0.215 4.556 4.740 0.052 0.000 0.251 12 N C -0.884 174.648 175.510 0.037 0.000 1.031 12 N CA 0.260 53.335 53.050 0.042 0.000 0.720 12 N CB -1.135 37.368 38.487 0.028 0.000 0.930 12 N HN 0.465 nan 8.380 nan 0.000 0.543 13 M N 0.184 119.817 119.600 0.055 0.000 2.207 13 M HA 0.165 4.676 4.480 0.052 0.000 0.311 13 M C -1.668 174.666 176.300 0.057 0.000 1.127 13 M CA -1.071 54.260 55.300 0.052 0.000 1.181 13 M CB 0.054 32.696 32.600 0.071 0.000 1.409 13 M HN -0.128 nan 8.290 nan 0.000 0.461 14 P HA -0.024 nan 4.420 nan 0.000 0.263 14 P C -0.757 176.599 177.300 0.095 0.000 1.175 14 P CA 0.189 63.325 63.100 0.061 0.000 0.761 14 P CB 0.094 31.832 31.700 0.062 0.000 0.794 15 T N 1.202 115.800 114.554 0.072 0.000 2.922 15 T HA 0.733 5.114 4.350 0.052 0.000 0.285 15 T C 0.324 175.064 174.700 0.067 0.000 1.005 15 T CA -0.699 61.451 62.100 0.084 0.000 1.061 15 T CB 0.499 69.405 68.868 0.063 0.000 1.007 15 T HN 0.357 nan 8.240 nan 0.000 0.502 16 I N -2.327 118.292 120.570 0.082 0.000 3.074 16 I HA 0.881 5.082 4.170 0.052 0.000 0.310 16 I C 0.114 176.263 176.117 0.053 0.000 1.153 16 I CA -1.119 60.207 61.300 0.043 0.000 0.993 16 I CB 1.789 39.831 38.000 0.070 0.000 1.237 16 I HN 1.195 nan 8.210 nan 0.000 0.443 17 G N 2.002 110.824 108.800 0.036 0.000 2.712 17 G HA2 -0.044 3.947 3.960 0.052 0.000 0.686 17 G HA3 -0.044 3.947 3.960 0.052 0.000 0.686 17 G C -1.319 173.601 174.900 0.033 0.000 1.181 17 G CA -0.904 44.227 45.100 0.051 0.000 0.762 17 G HN 0.868 nan 8.290 nan 0.000 0.641 18 K N 0.516 120.936 120.400 0.034 0.000 2.166 18 K HA 0.512 4.864 4.320 0.052 0.000 0.245 18 K C 0.366 176.985 176.600 0.031 0.000 0.967 18 K CA -0.845 55.458 56.287 0.027 0.000 0.863 18 K CB 2.033 34.547 32.500 0.024 0.000 1.107 18 K HN 0.660 nan 8.250 nan 0.000 0.436 19 E N 1.558 121.774 120.200 0.027 0.000 2.414 19 E HA -0.047 4.335 4.350 0.052 0.000 0.263 19 E C -0.825 175.792 176.600 0.028 0.000 1.000 19 E CA -0.357 56.060 56.400 0.028 0.000 0.914 19 E CB 0.462 30.176 29.700 0.024 0.000 0.948 19 E HN 0.255 nan 8.360 nan 0.000 0.444 20 L N 6.527 127.768 121.223 0.031 0.000 2.456 20 L HA 0.009 4.381 4.340 0.052 0.000 0.277 20 L C 0.624 177.511 176.870 0.028 0.000 1.124 20 L CA 0.219 55.078 54.840 0.032 0.000 0.880 20 L CB 0.892 42.973 42.059 0.036 0.000 1.192 20 L HN 0.584 nan 8.230 nan 0.000 0.463 21 V N 1.423 121.353 119.914 0.027 0.000 2.725 21 V HA 0.194 4.346 4.120 0.052 0.000 0.247 21 V C 0.553 176.660 176.094 0.022 0.000 1.058 21 V CA 0.777 63.091 62.300 0.023 0.000 1.080 21 V CB -0.821 31.014 31.823 0.020 0.000 0.713 21 V HN 0.924 nan 8.190 nan 0.000 0.465 22 N N 1.473 120.188 118.700 0.025 0.000 2.776 22 N HA 0.414 5.185 4.740 0.052 0.000 0.245 22 N C -2.844 172.682 175.510 0.028 0.000 1.121 22 N CA -1.907 51.157 53.050 0.024 0.000 0.852 22 N CB 0.544 39.046 38.487 0.023 0.000 1.142 22 N HN 0.313 nan 8.380 nan 0.000 0.514 23 P HA 0.111 nan 4.420 nan 0.000 0.269 23 P C -0.650 176.667 177.300 0.029 0.000 1.215 23 P CA -0.170 62.949 63.100 0.032 0.000 0.780 23 P CB 0.816 32.533 31.700 0.028 0.000 0.898 24 N N 2.024 120.745 118.700 0.034 0.000 2.746 24 N HA 0.216 4.988 4.740 0.052 0.000 0.250 24 N C -2.032 173.494 175.510 0.027 0.000 1.146 24 N CA -2.122 50.946 53.050 0.030 0.000 0.828 24 N CB 0.932 39.439 38.487 0.033 0.000 1.158 24 N HN 0.057 nan 8.380 nan 0.000 0.519 25 P HA -0.081 nan 4.420 nan 0.000 0.217 25 P C 1.033 178.333 177.300 -0.000 0.000 1.150 25 P CA 0.980 64.081 63.100 0.002 0.000 0.832 25 P CB 0.692 32.391 31.700 -0.002 0.000 0.787 26 E N -0.708 119.496 120.200 0.007 0.000 2.072 26 E HA -0.176 4.205 4.350 0.052 0.000 0.190 26 E C 2.109 178.719 176.600 0.016 0.000 0.982 26 E CA 0.622 57.027 56.400 0.008 0.000 0.803 26 E CB -0.379 29.327 29.700 0.011 0.000 0.755 26 E HN 0.146 nan 8.360 nan 0.000 0.453 27 N N 0.711 119.426 118.700 0.024 0.000 2.043 27 N HA -0.255 4.516 4.740 0.052 0.000 0.193 27 N C 1.940 177.484 175.510 0.055 0.000 1.037 27 N CA 1.502 54.574 53.050 0.036 0.000 0.851 27 N CB -0.063 38.447 38.487 0.037 0.000 1.027 27 N HN 0.215 nan 8.380 nan 0.000 0.422 28 E N 0.814 121.048 120.200 0.057 0.000 2.049 28 E HA -0.303 4.078 4.350 0.052 0.000 0.198 28 E C 2.102 178.685 176.600 -0.027 0.000 1.007 28 E CA 1.644 58.071 56.400 0.043 0.000 0.809 28 E CB -0.227 29.460 29.700 -0.022 0.000 0.749 28 E HN 0.412 nan 8.360 nan 0.000 0.450 29 Q N 0.134 119.917 119.800 -0.029 0.000 2.096 29 Q HA -0.246 4.125 4.340 0.052 0.000 0.204 29 Q C 1.965 177.964 176.000 -0.002 0.000 0.982 29 Q CA 2.006 57.791 55.803 -0.030 0.000 0.850 29 Q CB 0.026 28.752 28.738 -0.020 0.000 0.901 29 Q HN 0.397 nan 8.270 nan 0.000 0.422 30 E N 0.001 120.212 120.200 0.018 0.000 2.047 30 E HA -0.171 4.210 4.350 0.052 0.000 0.191 30 E C 2.020 178.649 176.600 0.047 0.000 0.987 30 E CA 1.348 57.766 56.400 0.030 0.000 0.799 30 E CB -0.080 29.638 29.700 0.030 0.000 0.752 30 E HN 0.438 nan 8.360 nan 0.000 0.449 31 I N 1.222 121.839 120.570 0.079 0.000 2.179 31 I HA -0.297 3.904 4.170 0.052 0.000 0.242 31 I C 2.275 178.471 176.117 0.132 0.000 1.088 31 I CA 1.274 62.650 61.300 0.126 0.000 1.357 31 I CB -0.217 37.925 38.000 0.237 0.000 1.051 31 I HN -0.003 nan 8.210 nan 0.000 0.409 32 K N 0.843 121.293 120.400 0.083 0.000 2.209 32 K HA -0.109 4.242 4.320 0.052 0.000 0.204 32 K C 2.244 178.868 176.600 0.040 0.000 1.048 32 K CA 1.257 57.562 56.287 0.029 0.000 0.940 32 K CB -0.216 32.207 32.500 -0.128 0.000 0.729 32 K HN 0.333 nan 8.250 nan 0.000 0.451 33 A N 1.154 123.992 122.820 0.030 0.000 1.877 33 A HA -0.134 4.218 4.320 0.052 0.000 0.216 33 A C 2.376 179.985 177.584 0.041 0.000 1.186 33 A CA 1.449 53.505 52.037 0.031 0.000 0.620 33 A CB -0.650 18.364 19.000 0.024 0.000 0.822 33 A HN 0.059 nan 8.150 nan 0.000 0.443 34 V N 0.123 120.064 119.914 0.045 0.000 2.295 34 V HA -0.289 3.862 4.120 0.052 0.000 0.246 34 V C 2.414 178.526 176.094 0.031 0.000 1.049 34 V CA 2.337 64.659 62.300 0.037 0.000 1.024 34 V CB -0.980 30.865 31.823 0.036 0.000 0.648 34 V HN 0.641 nan 8.190 nan 0.000 0.447 35 E N 0.239 120.472 120.200 0.056 0.000 2.058 35 E HA -0.201 4.181 4.350 0.052 0.000 0.194 35 E C 2.428 179.089 176.600 0.102 0.000 0.997 35 E CA 1.691 58.126 56.400 0.058 0.000 0.801 35 E CB -0.263 29.533 29.700 0.159 0.000 0.746 35 E HN 0.516 nan 8.360 nan 0.000 0.450 36 S N 0.879 116.657 115.700 0.130 0.000 2.370 36 S HA -0.205 4.296 4.470 0.052 0.000 0.226 36 S C 1.702 176.364 174.600 0.103 0.000 1.033 36 S CA 1.530 59.816 58.200 0.142 0.000 1.011 36 S CB -0.281 62.968 63.200 0.082 0.000 0.852 36 S HN 0.302 nan 8.310 nan 0.000 0.457 37 D N 1.220 121.655 120.400 0.057 0.000 2.144 37 D HA -0.083 4.589 4.640 0.052 0.000 0.199 37 D C 1.795 178.107 176.300 0.021 0.000 0.984 37 D CA 0.827 54.851 54.000 0.039 0.000 0.834 37 D CB -0.161 40.658 40.800 0.031 0.000 0.955 37 D HN 0.193 nan 8.370 nan 0.000 0.465 38 I N 0.741 121.296 120.570 -0.025 0.000 2.142 38 I HA -0.242 3.960 4.170 0.052 0.000 0.240 38 I C 2.276 178.343 176.117 -0.082 0.000 1.078 38 I CA 1.380 62.625 61.300 -0.092 0.000 1.343 38 I CB -1.483 36.400 38.000 -0.194 0.000 1.046 38 I HN 0.308 nan 8.210 nan 0.000 0.405 39 H N 1.004 120.095 119.070 0.036 0.000 2.352 39 H HA -0.152 4.435 4.556 0.052 0.000 0.299 39 H C 2.203 177.553 175.328 0.036 0.000 1.097 39 H CA 1.585 57.656 56.048 0.040 0.000 1.311 39 H CB -0.142 29.644 29.762 0.041 0.000 1.377 39 H HN 0.472 nan 8.280 nan 0.000 0.504 40 E N 0.290 120.576 120.200 0.145 0.000 2.077 40 E HA -0.100 4.281 4.350 0.052 0.000 0.193 40 E C 2.468 179.109 176.600 0.068 0.000 0.989 40 E CA 1.271 57.725 56.400 0.090 0.000 0.800 40 E CB 0.100 29.841 29.700 0.068 0.000 0.746 40 E HN 0.253 nan 8.360 nan 0.000 0.452 41 S N 0.733 116.466 115.700 0.054 0.000 2.368 41 S HA -0.118 4.383 4.470 0.052 0.000 0.224 41 S C 2.054 176.682 174.600 0.047 0.000 1.029 41 S CA 0.795 59.020 58.200 0.042 0.000 0.988 41 S CB -0.181 63.036 63.200 0.027 0.000 0.838 41 S HN 0.187 nan 8.310 nan 0.000 0.462 42 I N 1.528 122.129 120.570 0.053 0.000 2.226 42 I HA -0.219 3.983 4.170 0.052 0.000 0.245 42 I C 2.606 178.769 176.117 0.076 0.000 1.100 42 I CA 1.220 62.560 61.300 0.068 0.000 1.374 42 I CB -0.274 37.776 38.000 0.084 0.000 1.057 42 I HN 0.241 nan 8.210 nan 0.000 0.413 43 K N 1.353 121.803 120.400 0.083 0.000 2.002 43 K HA -0.246 4.105 4.320 0.052 0.000 0.209 43 K C 2.256 178.882 176.600 0.043 0.000 1.048 43 K CA 1.608 57.934 56.287 0.064 0.000 0.930 43 K CB -0.083 32.455 32.500 0.065 0.000 0.714 43 K HN 0.126 nan 8.250 nan 0.000 0.438 44 K N -0.116 120.310 120.400 0.044 0.000 2.097 44 K HA -0.132 4.220 4.320 0.052 0.000 0.206 44 K C 1.947 178.569 176.600 0.037 0.000 1.049 44 K CA 1.191 57.501 56.287 0.038 0.000 0.933 44 K CB -0.070 32.456 32.500 0.043 0.000 0.717 44 K HN 0.237 nan 8.250 nan 0.000 0.442 45 A N 0.990 123.836 122.820 0.044 0.000 1.897 45 A HA -0.078 4.274 4.320 0.052 0.000 0.215 45 A C 2.028 179.625 177.584 0.022 0.000 1.181 45 A CA 0.917 52.983 52.037 0.048 0.000 0.620 45 A CB -0.457 18.578 19.000 0.057 0.000 0.821 45 A HN 0.245 nan 8.150 nan 0.000 0.443 46 L N -0.473 120.764 121.223 0.022 0.000 2.191 46 L HA -0.151 4.220 4.340 0.052 0.000 0.212 46 L C 1.373 178.221 176.870 -0.036 0.000 1.103 46 L CA 1.176 56.016 54.840 0.001 0.000 0.769 46 L CB -0.377 41.694 42.059 0.020 0.000 0.908 46 L HN 0.306 nan 8.230 nan 0.000 0.438 47 D N -0.068 120.313 120.400 -0.031 0.000 2.346 47 D HA 0.113 4.784 4.640 0.052 0.000 0.206 47 D C 1.027 177.274 176.300 -0.088 0.000 1.001 47 D CA 0.300 54.270 54.000 -0.051 0.000 0.871 47 D CB 0.143 40.928 40.800 -0.025 0.000 0.943 47 D HN 0.183 nan 8.370 nan 0.000 0.518 48 A N 0.267 123.029 122.820 -0.097 0.000 2.448 48 A HA 0.537 4.888 4.320 0.052 0.000 0.239 48 A C 0.945 178.241 177.584 -0.480 0.000 1.080 48 A CA 0.764 52.696 52.037 -0.175 0.000 0.779 48 A CB 0.135 19.114 19.000 -0.035 0.000 1.026 48 A HN 0.293 nan 8.150 nan 0.000 0.499 49 G N -0.675 107.637 108.800 -0.812 0.000 2.428 49 G HA2 0.183 4.174 3.960 0.052 0.000 0.681 49 G HA3 0.183 4.174 3.960 0.052 0.000 0.681 49 G C 0.117 174.781 174.900 -0.393 0.000 1.340 49 G CA -0.074 44.390 45.100 -1.061 0.000 0.915 49 G HN 1.137 nan 8.290 nan 0.000 0.645 50 I N 0.353 120.801 120.570 -0.202 0.000 2.353 50 I HA 0.134 4.335 4.170 0.052 0.000 0.248 50 I C 1.678 177.766 176.117 -0.047 0.000 1.119 50 I CA 1.888 63.172 61.300 -0.026 0.000 1.417 50 I CB 0.053 38.095 38.000 0.070 0.000 1.078 50 I HN 0.584 nan 8.210 nan 0.000 0.421 51 T N 1.729 116.238 114.554 -0.075 0.000 2.743 51 T HA 0.361 4.743 4.350 0.052 0.000 0.292 51 T C 0.232 174.882 174.700 -0.083 0.000 0.972 51 T CA -0.470 61.593 62.100 -0.061 0.000 0.967 51 T CB 0.721 69.561 68.868 -0.048 0.000 0.926 51 T HN 0.325 nan 8.240 nan 0.000 0.459 52 S N 2.192 117.853 115.700 -0.064 0.000 2.624 52 S HA 0.209 4.711 4.470 0.052 0.000 0.263 52 S C 1.307 175.868 174.600 -0.065 0.000 1.287 52 S CA -0.777 57.383 58.200 -0.066 0.000 0.990 52 S CB 1.023 64.194 63.200 -0.047 0.000 0.950 52 S HN 0.785 nan 8.310 nan 0.000 0.561 53 E N 0.432 120.593 120.200 -0.065 0.000 2.085 53 E HA -0.254 4.127 4.350 0.052 0.000 0.194 53 E C 1.917 178.486 176.600 -0.052 0.000 0.994 53 E CA 1.544 57.906 56.400 -0.065 0.000 0.801 53 E CB -0.208 29.454 29.700 -0.063 0.000 0.743 53 E HN 0.878 nan 8.360 nan 0.000 0.453 54 E N 0.534 120.709 120.200 -0.042 0.000 2.038 54 E HA -0.245 4.136 4.350 0.052 0.000 0.195 54 E C 1.972 178.554 176.600 -0.030 0.000 1.000 54 E CA 1.521 57.902 56.400 -0.033 0.000 0.803 54 E CB 0.092 29.776 29.700 -0.026 0.000 0.750 54 E HN 0.108 nan 8.360 nan 0.000 0.448 55 K N -0.201 120.180 120.400 -0.032 0.000 2.097 55 K HA -0.130 4.221 4.320 0.052 0.000 0.205 55 K C 2.158 178.739 176.600 -0.031 0.000 1.050 55 K CA 0.658 56.928 56.287 -0.027 0.000 0.938 55 K CB -0.074 32.411 32.500 -0.025 0.000 0.718 55 K HN 0.113 nan 8.250 nan 0.000 0.442 56 L N 2.056 123.252 121.223 -0.044 0.000 1.989 56 L HA -0.237 4.134 4.340 0.052 0.000 0.211 56 L C 1.769 178.611 176.870 -0.046 0.000 1.071 56 L CA 1.743 56.551 54.840 -0.053 0.000 0.749 56 L CB -0.983 41.032 42.059 -0.073 0.000 0.890 56 L HN 0.202 nan 8.230 nan 0.000 0.431 57 N N -0.345 118.329 118.700 -0.044 0.000 2.104 57 N HA -0.204 4.567 4.740 0.052 0.000 0.190 57 N C 1.805 177.304 175.510 -0.019 0.000 1.024 57 N CA 1.230 54.260 53.050 -0.033 0.000 0.853 57 N CB -0.209 38.258 38.487 -0.034 0.000 1.008 57 N HN 0.440 nan 8.380 nan 0.000 0.424 58 E N 0.207 120.396 120.200 -0.018 0.000 2.097 58 E HA -0.185 4.197 4.350 0.052 0.000 0.196 58 E C 1.063 177.661 176.600 -0.004 0.000 1.000 58 E CA 1.255 57.649 56.400 -0.010 0.000 0.804 58 E CB 0.020 29.714 29.700 -0.010 0.000 0.740 58 E HN 0.480 nan 8.360 nan 0.000 0.454 59 R N -1.022 119.474 120.500 -0.007 0.000 2.480 59 R HA 0.328 4.699 4.340 0.052 0.000 0.277 59 R C 0.745 177.048 176.300 0.004 0.000 1.008 59 R CA 0.509 56.609 56.100 -0.000 0.000 1.090 59 R CB 0.157 30.456 30.300 -0.003 0.000 1.234 59 R HN 0.098 nan 8.270 nan 0.000 0.549 60 G N -0.118 108.686 108.800 0.005 0.000 2.130 60 G HA2 -0.269 3.722 3.960 0.052 0.000 0.216 60 G HA3 -0.269 3.722 3.960 0.052 0.000 0.216 60 G C -0.405 174.506 174.900 0.017 0.000 0.999 60 G CA -0.222 44.895 45.100 0.028 0.000 0.686 60 G HN 0.435 nan 8.290 nan 0.000 0.515 61 Q N -0.810 118.972 119.800 -0.029 0.000 2.377 61 Q HA 0.726 5.097 4.340 0.052 0.000 0.271 61 Q C 0.001 175.944 176.000 -0.096 0.000 1.077 61 Q CA -0.871 54.886 55.803 -0.076 0.000 0.820 61 Q CB 2.095 30.770 28.738 -0.106 0.000 1.347 61 Q HN 0.301 nan 8.270 nan 0.000 0.444 62 L N 1.191 122.325 121.223 -0.149 0.000 2.343 62 L HA 0.420 4.791 4.340 0.052 0.000 0.275 62 L C 0.559 177.307 176.870 -0.204 0.000 1.056 62 L CA -0.612 54.129 54.840 -0.165 0.000 0.804 62 L CB 1.511 43.465 42.059 -0.174 0.000 1.203 62 L HN 0.714 nan 8.230 nan 0.000 0.440 63 S N 1.204 116.807 115.700 -0.162 0.000 2.600 63 S HA 0.240 4.741 4.470 0.052 0.000 0.265 63 S C 1.200 175.685 174.600 -0.191 0.000 1.325 63 S CA -0.076 58.029 58.200 -0.158 0.000 1.002 63 S CB 1.372 64.499 63.200 -0.123 0.000 0.921 63 S HN 0.722 nan 8.310 nan 0.000 0.554 64 A N 1.736 124.456 122.820 -0.168 0.000 1.892 64 A HA -0.132 4.220 4.320 0.052 0.000 0.218 64 A C 2.260 179.721 177.584 -0.204 0.000 1.188 64 A CA 1.893 53.828 52.037 -0.170 0.000 0.631 64 A CB -0.858 18.078 19.000 -0.108 0.000 0.822 64 A HN 0.789 nan 8.150 nan 0.000 0.447 65 M N -0.790 118.698 119.600 -0.186 0.000 2.254 65 M HA -0.094 4.417 4.480 0.052 0.000 0.265 65 M C 2.209 178.368 176.300 -0.235 0.000 1.066 65 M CA 1.287 56.448 55.300 -0.232 0.000 1.123 65 M CB -1.314 31.189 32.600 -0.161 0.000 1.388 65 M HN 0.553 nan 8.290 nan 0.000 0.425 66 Q N -0.582 119.107 119.800 -0.185 0.000 2.119 66 Q HA -0.138 4.233 4.340 0.052 0.000 0.201 66 Q C 2.169 178.060 176.000 -0.182 0.000 0.972 66 Q CA 1.259 56.964 55.803 -0.165 0.000 0.847 66 Q CB -0.056 28.601 28.738 -0.136 0.000 0.903 66 Q HN 0.476 nan 8.270 nan 0.000 0.433 67 R N 0.055 120.429 120.500 -0.210 0.000 2.075 67 R HA -0.060 4.312 4.340 0.052 0.000 0.232 67 R C 2.191 178.371 176.300 -0.200 0.000 1.126 67 R CA 1.026 57.008 56.100 -0.197 0.000 0.963 67 R CB -0.157 29.992 30.300 -0.252 0.000 0.858 67 R HN 0.232 nan 8.270 nan 0.000 0.435 68 I N 1.124 121.522 120.570 -0.287 0.000 2.163 68 I HA -0.289 3.912 4.170 0.052 0.000 0.240 68 I C 1.779 177.680 176.117 -0.359 0.000 1.081 68 I CA 1.155 62.214 61.300 -0.402 0.000 1.353 68 I CB -0.340 37.224 38.000 -0.727 0.000 1.054 68 I HN 0.143 nan 8.210 nan 0.000 0.407 69 N N 1.089 119.586 118.700 -0.339 0.000 2.149 69 N HA -0.167 4.604 4.740 0.052 0.000 0.188 69 N C 1.836 177.245 175.510 -0.167 0.000 1.019 69 N CA 1.641 54.545 53.050 -0.242 0.000 0.857 69 N CB -0.409 37.959 38.487 -0.197 0.000 0.997 69 N HN 0.394 nan 8.380 nan 0.000 0.426 70 A N 0.621 123.350 122.820 -0.153 0.000 1.930 70 A HA -0.069 4.282 4.320 0.052 0.000 0.217 70 A C 2.212 179.731 177.584 -0.110 0.000 1.175 70 A CA 0.869 52.838 52.037 -0.113 0.000 0.627 70 A CB -0.488 18.454 19.000 -0.096 0.000 0.815 70 A HN 0.242 nan 8.150 nan 0.000 0.443 71 L N -0.090 121.057 121.223 -0.127 0.000 2.131 71 L HA 0.224 4.595 4.340 0.052 0.000 0.206 71 L C 0.945 177.749 176.870 -0.110 0.000 1.087 71 L CA 0.978 55.754 54.840 -0.107 0.000 0.767 71 L CB -0.323 41.677 42.059 -0.099 0.000 0.917 71 L HN 0.514 nan 8.230 nan 0.000 0.441 72 I N -2.459 118.033 120.570 -0.130 0.000 2.566 72 I HA 0.348 4.550 4.170 0.052 0.000 0.303 72 I C -0.647 175.403 176.117 -0.111 0.000 0.983 72 I CA -1.010 60.219 61.300 -0.119 0.000 1.235 72 I CB 0.507 38.451 38.000 -0.094 0.000 1.386 72 I HN -0.135 nan 8.210 nan 0.000 0.494 73 D N 5.886 126.207 120.400 -0.132 0.000 2.450 73 D HA 0.148 4.819 4.640 0.052 0.000 0.247 73 D C -2.211 174.042 176.300 -0.078 0.000 1.162 73 D CA -0.898 53.032 54.000 -0.117 0.000 0.879 73 D CB 0.192 40.894 40.800 -0.164 0.000 1.163 73 D HN 0.409 nan 8.370 nan 0.000 0.472 74 P HA 0.036 nan 4.420 nan 0.000 0.264 74 P C 0.933 178.237 177.300 0.007 0.000 1.183 74 P CA 0.259 63.346 63.100 -0.022 0.000 0.763 74 P CB 0.562 32.249 31.700 -0.021 0.000 0.807 75 G N 2.583 111.410 108.800 0.044 0.000 2.148 75 G HA2 -0.267 3.725 3.960 0.052 0.000 0.254 75 G HA3 -0.267 3.725 3.960 0.052 0.000 0.254 75 G C 0.562 175.526 174.900 0.108 0.000 0.981 75 G CA 0.587 45.735 45.100 0.079 0.000 0.670 75 G HN 0.749 nan 8.290 nan 0.000 0.528 76 T N -3.706 110.908 114.554 0.101 0.000 3.134 76 T HA 0.285 4.667 4.350 0.052 0.000 0.260 76 T C 0.722 175.574 174.700 0.253 0.000 1.027 76 T CA -0.007 62.170 62.100 0.129 0.000 0.913 76 T CB 0.022 68.800 68.868 -0.151 0.000 1.046 76 T HN 0.573 nan 8.240 nan 0.000 0.553 77 W N 1.971 123.271 121.300 -0.000 0.000 2.419 77 W HA 0.448 5.140 4.660 0.052 0.000 0.312 77 W C -1.276 175.206 176.519 -0.061 0.000 1.323 77 W CA -1.169 56.161 57.345 -0.025 0.000 1.293 77 W CB 0.508 29.951 29.460 -0.027 0.000 1.324 77 W HN 0.129 nan 8.180 nan 0.000 0.512 78 C N 9.527 128.369 119.300 -0.763 0.000 2.357 78 C HA 0.270 4.761 4.460 0.052 0.000 0.300 78 C C -1.752 172.454 174.990 -1.308 0.000 1.074 78 C CA -1.451 56.930 59.018 -1.061 0.000 1.566 78 C CB -0.246 26.736 27.740 -1.264 0.000 1.791 78 C HN 0.395 nan 8.230 nan 0.000 0.415 79 P HA 0.320 nan 4.420 nan 0.000 0.271 79 P C -0.910 176.141 177.300 -0.415 0.000 1.218 79 P CA 0.368 62.908 63.100 -0.934 0.000 0.780 79 P CB 1.119 32.602 31.700 -0.362 0.000 0.901 80 L N 2.507 123.516 121.223 -0.356 0.000 2.388 80 L HA 0.348 4.719 4.340 0.052 0.000 0.264 80 L C 0.571 177.366 176.870 -0.123 0.000 0.998 80 L CA -0.712 53.980 54.840 -0.246 0.000 0.817 80 L CB 1.363 43.199 42.059 -0.371 0.000 1.338 80 L HN 0.390 nan 8.230 nan 0.000 0.414 81 N N -0.187 118.458 118.700 -0.093 0.000 2.741 81 N HA -0.221 4.550 4.740 0.052 0.000 0.250 81 N C 0.816 176.371 175.510 0.074 0.000 1.115 81 N CA 0.755 53.797 53.050 -0.014 0.000 0.724 81 N CB -0.958 37.475 38.487 -0.089 0.000 1.090 81 N HN 0.637 nan 8.380 nan 0.000 0.558 82 S N -0.076 115.646 115.700 0.037 0.000 2.365 82 S HA -0.097 4.404 4.470 0.052 0.000 0.225 82 S C 1.392 176.038 174.600 0.076 0.000 1.039 82 S CA 1.028 59.267 58.200 0.065 0.000 1.033 82 S CB 0.034 63.262 63.200 0.047 0.000 0.887 82 S HN 0.419 nan 8.310 nan 0.000 0.447 83 L N 0.293 121.553 121.223 0.062 0.000 2.667 83 L HA 0.338 4.710 4.340 0.052 0.000 0.232 83 L C 0.017 176.924 176.870 0.062 0.000 1.138 83 L CA -0.409 54.459 54.840 0.045 0.000 0.921 83 L CB -0.102 41.963 42.059 0.009 0.000 1.180 83 L HN 0.200 nan 8.230 nan 0.000 0.487 84 F N 2.281 122.202 119.950 -0.049 0.000 2.557 84 F HA 0.052 4.610 4.527 0.052 0.000 0.384 84 F C 0.640 176.410 175.800 -0.050 0.000 1.057 84 F CA 0.209 58.171 58.000 -0.064 0.000 1.169 84 F CB 0.139 39.107 39.000 -0.054 0.000 1.070 84 F HN -0.002 nan 8.300 nan 0.000 0.554 85 N N 7.657 126.016 118.700 -0.569 0.000 2.679 85 N HA 0.230 5.001 4.740 0.052 0.000 0.240 85 N C -2.239 172.965 175.510 -0.510 0.000 1.537 85 N CA -1.190 51.586 53.050 -0.456 0.000 0.793 85 N CB 0.533 38.897 38.487 -0.206 0.000 1.391 85 N HN 0.198 nan 8.380 nan 0.000 0.524 86 P HA -0.080 nan 4.420 nan 0.000 0.219 86 P C 0.307 177.438 177.300 -0.283 0.000 1.146 86 P CA 1.247 64.054 63.100 -0.489 0.000 0.808 86 P CB 0.510 31.918 31.700 -0.488 0.000 0.779 87 E N -0.675 119.378 120.200 -0.245 0.000 2.474 87 E HA 0.047 4.428 4.350 0.052 0.000 0.195 87 E C -0.015 176.516 176.600 -0.114 0.000 1.039 87 E CA -0.180 56.134 56.400 -0.142 0.000 0.881 87 E CB -0.568 29.068 29.700 -0.107 0.000 0.970 87 E HN 0.208 nan 8.360 nan 0.000 0.486 88 N N 2.380 120.999 118.700 -0.134 0.000 2.708 88 N HA -0.142 4.630 4.740 0.052 0.000 0.255 88 N C -0.763 174.699 175.510 -0.080 0.000 1.046 88 N CA 0.411 53.404 53.050 -0.096 0.000 0.715 88 N CB -1.682 36.765 38.487 -0.066 0.000 0.895 88 N HN 0.208 nan 8.380 nan 0.000 0.545 89 N N 1.360 120.010 118.700 -0.082 0.000 2.492 89 N HA 0.004 4.776 4.740 0.052 0.000 0.260 89 N C 1.689 177.149 175.510 -0.082 0.000 1.215 89 N CA 0.011 53.013 53.050 -0.079 0.000 0.923 89 N CB 0.766 39.227 38.487 -0.044 0.000 1.092 89 N HN 0.481 nan 8.380 nan 0.000 0.448 90 K N 0.691 120.993 120.400 -0.164 0.000 2.044 90 K HA -0.151 4.200 4.320 0.052 0.000 0.210 90 K C 0.906 177.479 176.600 -0.044 0.000 1.049 90 K CA 1.468 57.652 56.287 -0.171 0.000 0.927 90 K CB -0.331 31.980 32.500 -0.315 0.000 0.713 90 K HN 0.252 nan 8.250 nan 0.000 0.443 91 F N 1.188 121.140 119.950 0.003 0.000 2.546 91 F HA 0.134 4.693 4.527 0.053 0.000 0.298 91 F C 1.861 177.663 175.800 0.002 0.000 1.120 91 F CA 0.837 58.841 58.000 0.007 0.000 1.456 91 F CB -0.452 38.556 39.000 0.013 0.000 1.088 91 F HN 0.516 nan 8.300 nan 0.000 0.572 92 G N -0.041 108.846 108.800 0.145 0.000 2.176 92 G HA2 -0.261 3.731 3.960 0.052 0.000 0.253 92 G HA3 -0.261 3.731 3.960 0.052 0.000 0.253 92 G C 0.488 175.419 174.900 0.052 0.000 0.979 92 G CA 0.610 45.752 45.100 0.070 0.000 0.641 92 G HN 0.645 nan 8.290 nan 0.000 0.530 93 T N -3.948 110.656 114.554 0.084 0.000 2.716 93 T HA 0.671 5.052 4.350 0.052 0.000 0.286 93 T C 0.987 175.727 174.700 0.066 0.000 1.052 93 T CA 0.960 63.103 62.100 0.072 0.000 1.024 93 T CB 1.423 70.349 68.868 0.096 0.000 1.349 93 T HN 0.938 nan 8.240 nan 0.000 0.525 94 T N -1.193 113.414 114.554 0.087 0.000 3.145 94 T HA 0.260 4.641 4.350 0.052 0.000 0.255 94 T C 0.507 175.277 174.700 0.116 0.000 1.039 94 T CA -0.145 62.012 62.100 0.095 0.000 0.928 94 T CB -0.878 68.077 68.868 0.146 0.000 1.029 94 T HN 0.759 nan 8.240 nan 0.000 0.554 95 N N 0.683 119.455 118.700 0.120 0.000 2.800 95 N HA -0.135 4.636 4.740 0.052 0.000 0.250 95 N C -0.332 175.238 175.510 0.100 0.000 1.078 95 N CA 1.354 54.474 53.050 0.116 0.000 0.804 95 N CB -1.679 36.897 38.487 0.147 0.000 1.135 95 N HN 0.946 nan 8.380 nan 0.000 0.565 96 I N -4.486 116.142 120.570 0.097 0.000 2.730 96 I HA 0.740 4.942 4.170 0.052 0.000 0.298 96 I C -0.331 175.841 176.117 0.091 0.000 1.089 96 I CA -1.205 60.145 61.300 0.084 0.000 1.041 96 I CB 2.278 40.325 38.000 0.079 0.000 1.235 96 I HN -0.260 nan 8.210 nan 0.000 0.423 97 V N 5.296 125.261 119.914 0.085 0.000 2.435 97 V HA 0.554 4.706 4.120 0.052 0.000 0.290 97 V C -0.415 175.785 176.094 0.177 0.000 1.030 97 V CA -0.393 61.987 62.300 0.133 0.000 0.881 97 V CB 1.341 33.228 31.823 0.107 0.000 0.983 97 V HN 0.984 nan 8.190 nan 0.000 0.445 98 N N 3.072 121.902 118.700 0.218 0.000 2.416 98 N HA 0.841 5.612 4.740 0.052 0.000 0.276 98 N C -0.437 175.047 175.510 -0.044 0.000 1.261 98 N CA -0.034 53.122 53.050 0.176 0.000 0.790 98 N CB 2.918 41.514 38.487 0.180 0.000 1.554 98 N HN 0.904 nan 8.380 nan 0.000 0.481 99 G N -0.260 108.290 108.800 -0.417 0.000 2.344 99 G HA2 0.233 4.224 3.960 0.052 0.000 0.282 99 G HA3 0.233 4.224 3.960 0.052 0.000 0.282 99 G C -1.953 172.310 174.900 -1.061 0.000 1.281 99 G CA -0.924 43.591 45.100 -0.975 0.000 0.877 99 G HN 0.472 nan 8.290 nan 0.000 0.494 100 L N 0.953 121.680 121.223 -0.826 0.000 2.289 100 L HA 0.692 5.064 4.340 0.052 0.000 0.285 100 L C 0.841 177.765 176.870 0.090 0.000 1.049 100 L CA -0.328 54.332 54.840 -0.299 0.000 0.804 100 L CB 1.421 43.372 42.059 -0.180 0.000 1.195 100 L HN 0.871 nan 8.230 nan 0.000 0.428 101 G N 2.400 111.400 108.800 0.334 0.000 2.574 101 G HA2 0.608 4.599 3.960 0.052 0.000 0.299 101 G HA3 0.608 4.599 3.960 0.052 0.000 0.299 101 G C -1.609 173.276 174.900 -0.024 0.000 1.298 101 G CA -0.665 44.619 45.100 0.308 0.000 0.952 101 G HN 0.485 nan 8.290 nan 0.000 0.477 102 R N 0.111 120.324 120.500 -0.478 0.000 2.460 102 R HA 0.625 4.996 4.340 0.052 0.000 0.303 102 R C -1.305 174.764 176.300 -0.384 0.000 0.968 102 R CA -0.480 55.127 56.100 -0.820 0.000 0.889 102 R CB 1.883 31.296 30.300 -1.479 0.000 1.123 102 R HN 0.277 nan 8.270 nan 0.000 0.455 103 V N 4.409 124.156 119.914 -0.278 0.000 2.409 103 V HA 0.113 4.265 4.120 0.052 0.000 0.290 103 V C -0.339 175.673 176.094 -0.137 0.000 1.017 103 V CA -0.569 61.635 62.300 -0.160 0.000 0.841 103 V CB 1.282 33.051 31.823 -0.091 0.000 1.003 103 V HN 0.984 nan 8.190 nan 0.000 0.426 104 D N 4.366 124.690 120.400 -0.125 0.000 2.692 104 D HA -0.191 4.480 4.640 0.052 0.000 0.233 104 D C 1.337 177.583 176.300 -0.090 0.000 1.172 104 D CA 2.241 56.187 54.000 -0.091 0.000 0.636 104 D CB -0.982 39.780 40.800 -0.062 0.000 1.028 104 D HN 1.425 nan 8.370 nan 0.000 0.419 105 G N -0.496 108.214 108.800 -0.150 0.000 2.241 105 G HA2 -0.361 3.631 3.960 0.052 0.000 0.244 105 G HA3 -0.361 3.631 3.960 0.052 0.000 0.244 105 G C 0.456 175.268 174.900 -0.147 0.000 0.998 105 G CA 0.420 45.441 45.100 -0.133 0.000 0.621 105 G HN 0.582 nan 8.290 nan 0.000 0.519 106 K N 0.341 120.665 120.400 -0.127 0.000 2.285 106 K HA 0.384 4.736 4.320 0.052 0.000 0.286 106 K C -0.319 176.214 176.600 -0.112 0.000 1.072 106 K CA -0.783 55.481 56.287 -0.039 0.000 0.913 106 K CB 0.419 32.934 32.500 0.025 0.000 1.067 106 K HN 0.268 nan 8.250 nan 0.000 0.479 107 W N 3.804 125.146 121.300 0.070 0.000 2.216 107 W HA 0.198 4.893 4.660 0.058 0.000 0.326 107 W C 0.174 176.738 176.519 0.076 0.000 1.319 107 W CA -0.366 57.017 57.345 0.064 0.000 1.213 107 W CB 0.668 30.164 29.460 0.061 0.000 1.171 107 W HN 0.205 nan 8.180 nan 0.000 0.557 108 V N 1.231 121.329 119.914 0.308 0.000 3.007 108 V HA 0.465 4.616 4.120 0.052 0.000 0.311 108 V C -1.414 174.823 176.094 0.237 0.000 1.120 108 V CA -1.784 60.658 62.300 0.237 0.000 0.980 108 V CB 1.384 33.297 31.823 0.151 0.000 1.033 108 V HN 0.445 nan 8.190 nan 0.000 0.429 109 Y N 2.583 122.968 120.300 0.141 0.000 2.335 109 Y HA 0.723 5.304 4.550 0.051 0.000 0.331 109 Y C -0.031 175.913 175.900 0.073 0.000 1.094 109 Y CA -0.107 58.053 58.100 0.100 0.000 1.253 109 Y CB 1.157 39.650 38.460 0.055 0.000 1.203 109 Y HN 0.659 nan 8.280 nan 0.000 0.508 110 I N 6.118 126.675 120.570 -0.021 0.000 2.433 110 I HA 0.380 4.581 4.170 0.052 0.000 0.292 110 I C -1.263 174.910 176.117 0.093 0.000 1.001 110 I CA -0.889 60.461 61.300 0.083 0.000 1.119 110 I CB 1.724 39.799 38.000 0.124 0.000 1.289 110 I HN 0.232 nan 8.210 nan 0.000 0.438 111 V N 5.363 125.264 119.914 -0.022 0.000 2.483 111 V HA 0.741 4.892 4.120 0.052 0.000 0.297 111 V C -0.142 175.919 176.094 -0.054 0.000 1.027 111 V CA -0.539 61.702 62.300 -0.099 0.000 0.855 111 V CB 1.558 33.102 31.823 -0.465 0.000 0.995 111 V HN 0.800 nan 8.190 nan 0.000 0.424 112 A N 3.272 126.095 122.820 0.006 0.000 2.330 112 A HA 0.766 5.118 4.320 0.052 0.000 0.313 112 A C 0.117 177.719 177.584 0.031 0.000 1.124 112 A CA -0.491 51.554 52.037 0.013 0.000 0.774 112 A CB 1.186 20.154 19.000 -0.054 0.000 1.198 112 A HN 0.725 nan 8.150 nan 0.000 0.465 113 S N 1.753 117.488 115.700 0.057 0.000 2.537 113 S HA 0.087 4.589 4.470 0.052 0.000 0.286 113 S C -0.007 174.600 174.600 0.013 0.000 1.299 113 S CA -0.077 58.158 58.200 0.059 0.000 1.067 113 S CB 0.498 63.748 63.200 0.083 0.000 0.864 113 S HN 0.689 nan 8.310 nan 0.000 0.494 114 D N 2.405 122.820 120.400 0.024 0.000 2.435 114 D HA 0.045 4.716 4.640 0.052 0.000 0.230 114 D C 0.861 177.150 176.300 -0.018 0.000 1.215 114 D CA -0.391 53.603 54.000 -0.009 0.000 0.947 114 D CB -0.017 40.785 40.800 0.003 0.000 1.048 114 D HN 0.544 nan 8.370 nan 0.000 0.512 115 N N 3.002 121.674 118.700 -0.047 0.000 2.571 115 N HA -0.126 4.645 4.740 0.052 0.000 0.189 115 N C 0.960 176.432 175.510 -0.064 0.000 1.154 115 N CA 0.375 53.397 53.050 -0.046 0.000 0.907 115 N CB -0.050 38.397 38.487 -0.067 0.000 0.977 115 N HN 0.328 nan 8.380 nan 0.000 0.449 116 K N 0.110 120.454 120.400 -0.092 0.000 2.217 116 K HA 0.041 4.392 4.320 0.052 0.000 0.202 116 K C -0.047 176.449 176.600 -0.174 0.000 1.051 116 K CA 0.802 57.009 56.287 -0.133 0.000 0.952 116 K CB 0.110 32.513 32.500 -0.162 0.000 0.736 116 K HN 0.274 nan 8.250 nan 0.000 0.453 117 K N 0.805 121.124 120.400 -0.135 0.000 2.449 117 K HA 0.280 4.631 4.320 0.052 0.000 0.257 117 K C -0.515 176.130 176.600 0.075 0.000 0.989 117 K CA -0.254 55.964 56.287 -0.115 0.000 0.916 117 K CB 1.290 33.733 32.500 -0.095 0.000 1.136 117 K HN -0.032 nan 8.250 nan 0.000 0.439 118 M N 2.059 121.736 119.600 0.127 0.000 2.210 118 M HA -0.338 4.173 4.480 0.052 0.000 0.198 118 M C 0.235 176.586 176.300 0.085 0.000 0.319 118 M CA 0.940 56.320 55.300 0.133 0.000 0.399 118 M CB -1.585 31.120 32.600 0.176 0.000 1.227 118 M HN 0.971 nan 8.290 nan 0.000 0.931 119 A N -1.147 121.704 122.820 0.052 0.000 2.783 119 A HA 0.047 4.399 4.320 0.052 0.000 0.292 119 A C 1.525 179.139 177.584 0.050 0.000 1.495 119 A CA 1.376 53.436 52.037 0.038 0.000 0.787 119 A CB -2.182 16.842 19.000 0.040 0.000 1.017 119 A HN 2.351 nan 8.150 nan 0.000 0.516 120 G N -2.923 105.914 108.800 0.062 0.000 2.176 120 G HA2 0.174 4.166 3.960 0.052 0.000 0.252 120 G HA3 0.174 4.166 3.960 0.052 0.000 0.252 120 G C 0.828 175.813 174.900 0.143 0.000 1.024 120 G CA 1.048 46.204 45.100 0.093 0.000 0.755 120 G HN 2.534 nan 8.290 nan 0.000 0.507 121 A N -0.598 122.298 122.820 0.127 0.000 2.466 121 A HA 0.460 4.811 4.320 0.052 0.000 0.238 121 A C 0.567 178.327 177.584 0.293 0.000 1.074 121 A CA 0.036 52.150 52.037 0.128 0.000 0.774 121 A CB 0.236 19.275 19.000 0.064 0.000 1.015 121 A HN 0.711 nan 8.150 nan 0.000 0.498 122 W N 2.015 123.343 121.300 0.047 0.000 2.469 122 W HA 0.402 5.093 4.660 0.051 0.000 0.321 122 W C 0.298 176.843 176.519 0.045 0.000 1.415 122 W CA -0.258 57.126 57.345 0.065 0.000 1.308 122 W CB -0.445 29.064 29.460 0.081 0.000 1.368 122 W HN 0.597 nan 8.180 nan 0.000 0.546 123 V N 2.401 122.459 119.914 0.241 0.000 2.919 123 V HA 0.661 4.813 4.120 0.052 0.000 0.316 123 V C -2.443 173.704 176.094 0.088 0.000 1.077 123 V CA -3.713 58.673 62.300 0.143 0.000 0.977 123 V CB 1.470 33.363 31.823 0.116 0.000 1.039 123 V HN 0.182 nan 8.190 nan 0.000 0.441 124 P HA 0.275 nan 4.420 nan 0.000 0.264 124 P C 1.017 178.300 177.300 -0.027 0.000 1.183 124 P CA 2.053 65.159 63.100 0.011 0.000 0.763 124 P CB 0.617 32.311 31.700 -0.009 0.000 0.807 125 G N 2.264 111.046 108.800 -0.030 0.000 2.268 125 G HA2 -0.350 3.642 3.960 0.052 0.000 0.240 125 G HA3 -0.350 3.642 3.960 0.052 0.000 0.240 125 G C 1.237 176.188 174.900 0.085 0.000 1.010 125 G CA 0.466 45.546 45.100 -0.033 0.000 0.618 125 G HN 0.558 nan 8.290 nan 0.000 0.516 126 Q N 0.558 120.384 119.800 0.044 0.000 2.084 126 Q HA 0.108 4.479 4.340 0.052 0.000 0.202 126 Q C 2.944 178.928 176.000 -0.026 0.000 0.978 126 Q CA 2.413 58.240 55.803 0.040 0.000 0.844 126 Q CB -0.360 28.385 28.738 0.011 0.000 0.898 126 Q HN 1.036 nan 8.270 nan 0.000 0.426 127 A N 0.809 123.564 122.820 -0.108 0.000 1.883 127 A HA -0.280 4.071 4.320 0.052 0.000 0.217 127 A C 1.897 179.423 177.584 -0.096 0.000 1.186 127 A CA 1.949 53.875 52.037 -0.185 0.000 0.624 127 A CB -0.818 18.050 19.000 -0.220 0.000 0.822 127 A HN 0.545 nan 8.150 nan 0.000 0.444 128 E N 0.514 120.709 120.200 -0.009 0.000 2.051 128 E HA -0.216 4.166 4.350 0.052 0.000 0.192 128 E C 1.957 178.539 176.600 -0.029 0.000 0.991 128 E CA 1.672 58.083 56.400 0.018 0.000 0.799 128 E CB -0.396 29.393 29.700 0.148 0.000 0.748 128 E HN 0.541 nan 8.360 nan 0.000 0.449 129 N N 0.247 118.990 118.700 0.071 0.000 2.061 129 N HA -0.164 4.608 4.740 0.052 0.000 0.193 129 N C 1.893 177.357 175.510 -0.076 0.000 1.030 129 N CA 1.508 54.530 53.050 -0.047 0.000 0.856 129 N CB -0.354 38.234 38.487 0.168 0.000 1.023 129 N HN 0.296 nan 8.380 nan 0.000 0.424 130 L N 0.307 121.506 121.223 -0.039 0.000 2.083 130 L HA -0.102 4.270 4.340 0.052 0.000 0.209 130 L C 2.335 179.160 176.870 -0.074 0.000 1.083 130 L CA 0.699 55.521 54.840 -0.030 0.000 0.752 130 L CB -0.288 41.784 42.059 0.021 0.000 0.899 130 L HN 0.167 nan 8.230 nan 0.000 0.433 131 I N -0.570 119.941 120.570 -0.099 0.000 2.226 131 I HA -0.289 3.913 4.170 0.052 0.000 0.245 131 I C 2.666 178.699 176.117 -0.139 0.000 1.100 131 I CA 1.213 62.446 61.300 -0.112 0.000 1.374 131 I CB -0.338 37.595 38.000 -0.111 0.000 1.057 131 I HN 0.189 nan 8.210 nan 0.000 0.413 132 R N -0.012 120.391 120.500 -0.161 0.000 2.127 132 R HA -0.181 4.191 4.340 0.052 0.000 0.238 132 R C 2.367 178.519 176.300 -0.248 0.000 1.134 132 R CA 1.653 57.647 56.100 -0.176 0.000 0.975 132 R CB -0.753 29.420 30.300 -0.213 0.000 0.865 132 R HN 0.460 nan 8.270 nan 0.000 0.447 133 C N 0.043 119.156 119.300 -0.312 0.000 2.462 133 C HA -0.079 4.412 4.460 0.052 0.000 0.278 133 C C 3.147 177.764 174.990 -0.622 0.000 1.253 133 C CA 1.224 59.838 59.018 -0.673 0.000 1.713 133 C CB -0.870 26.660 27.740 -0.350 0.000 2.049 133 C HN 0.601 nan 8.230 nan 0.000 0.477 134 S N 1.139 116.668 115.700 -0.285 0.000 2.402 134 S HA -0.166 4.336 4.470 0.052 0.000 0.229 134 S C 1.255 175.762 174.600 -0.156 0.000 1.021 134 S CA 1.762 59.863 58.200 -0.166 0.000 0.974 134 S CB -0.549 62.624 63.200 -0.045 0.000 0.800 134 S HN 0.511 nan 8.310 nan 0.000 0.484 135 D N 2.629 122.936 120.400 -0.156 0.000 2.092 135 D HA 0.009 4.680 4.640 0.052 0.000 0.193 135 D C 2.359 178.602 176.300 -0.095 0.000 0.994 135 D CA 1.638 55.573 54.000 -0.109 0.000 0.828 135 D CB -0.842 39.901 40.800 -0.096 0.000 0.963 135 D HN 0.509 nan 8.370 nan 0.000 0.450 136 A N 1.074 123.813 122.820 -0.136 0.000 1.873 136 A HA -0.163 4.188 4.320 0.052 0.000 0.218 136 A C 2.343 179.920 177.584 -0.012 0.000 1.193 136 A CA 2.914 54.941 52.037 -0.017 0.000 0.629 136 A CB -1.044 17.966 19.000 0.015 0.000 0.826 136 A HN 0.257 nan 8.150 nan 0.000 0.447 137 A N -0.267 122.474 122.820 -0.132 0.000 1.908 137 A HA -0.230 4.121 4.320 0.052 0.000 0.218 137 A C 2.158 179.726 177.584 -0.027 0.000 1.181 137 A CA 2.288 54.307 52.037 -0.031 0.000 0.627 137 A CB -0.535 18.430 19.000 -0.058 0.000 0.818 137 A HN 0.632 nan 8.150 nan 0.000 0.445 138 K N -0.904 119.465 120.400 -0.051 0.000 2.026 138 K HA -0.122 4.229 4.320 0.052 0.000 0.208 138 K C 2.067 178.667 176.600 0.000 0.000 1.048 138 K CA 1.883 58.147 56.287 -0.040 0.000 0.929 138 K CB -0.270 32.206 32.500 -0.039 0.000 0.713 138 K HN 0.483 nan 8.250 nan 0.000 0.439 139 M N -0.106 119.496 119.600 0.003 0.000 2.254 139 M HA -0.066 4.445 4.480 0.052 0.000 0.265 139 M C 1.953 178.267 176.300 0.023 0.000 1.066 139 M CA 1.386 56.693 55.300 0.012 0.000 1.123 139 M CB 0.090 32.693 32.600 0.004 0.000 1.388 139 M HN 0.218 nan 8.290 nan 0.000 0.425 140 M N -2.153 117.470 119.600 0.038 0.000 2.502 140 M HA 0.029 4.540 4.480 0.052 0.000 0.243 140 M C 0.031 176.388 176.300 0.094 0.000 1.130 140 M CA 0.299 55.611 55.300 0.019 0.000 1.055 140 M CB -0.189 32.429 32.600 0.029 0.000 1.457 140 M HN 0.242 nan 8.290 nan 0.000 0.488 141 H N 0.508 119.576 119.070 -0.003 0.000 2.756 141 H HA -0.133 4.454 4.556 0.051 0.000 0.315 141 H C -1.199 174.161 175.328 0.053 0.000 1.210 141 H CA 0.077 56.136 56.048 0.019 0.000 1.150 141 H CB -1.031 28.733 29.762 0.005 0.000 1.463 141 H HN 0.216 nan 8.280 nan 0.000 0.427 142 L N 1.455 122.718 121.223 0.067 0.000 2.329 142 L HA 0.533 4.904 4.340 0.052 0.000 0.279 142 L C -2.130 174.800 176.870 0.100 0.000 1.014 142 L CA -1.927 52.988 54.840 0.124 0.000 0.814 142 L CB 1.182 43.346 42.059 0.175 0.000 1.257 142 L HN -0.049 nan 8.230 nan 0.000 0.424 143 P HA 0.079 nan 4.420 nan 0.000 0.265 143 P C -1.291 176.100 177.300 0.151 0.000 1.193 143 P CA -0.126 63.043 63.100 0.116 0.000 0.765 143 P CB 0.491 32.268 31.700 0.129 0.000 0.823 144 L N 5.223 126.528 121.223 0.138 0.000 2.296 144 L HA 0.442 4.814 4.340 0.052 0.000 0.286 144 L C -1.013 175.963 176.870 0.177 0.000 1.023 144 L CA -0.228 54.711 54.840 0.165 0.000 0.812 144 L CB 0.427 42.565 42.059 0.131 0.000 1.223 144 L HN 0.169 nan 8.230 nan 0.000 0.421 145 I N 5.837 126.497 120.570 0.151 0.000 2.362 145 I HA 0.252 4.454 4.170 0.052 0.000 0.289 145 I C -0.917 175.263 176.117 0.104 0.000 0.994 145 I CA -0.458 60.929 61.300 0.146 0.000 1.158 145 I CB 1.057 39.121 38.000 0.108 0.000 1.315 145 I HN 0.527 nan 8.210 nan 0.000 0.451 146 Y N 5.882 126.252 120.300 0.117 0.000 2.331 146 Y HA 0.421 5.001 4.550 0.050 0.000 0.338 146 Y C 0.190 176.160 175.900 0.117 0.000 0.976 146 Y CA -0.433 57.740 58.100 0.121 0.000 1.137 146 Y CB 1.605 40.144 38.460 0.133 0.000 1.172 146 Y HN 0.354 nan 8.280 nan 0.000 0.478 147 L N 6.337 127.702 121.223 0.237 0.000 2.352 147 L HA 0.283 4.654 4.340 0.052 0.000 0.272 147 L C -0.756 176.284 176.870 0.284 0.000 1.109 147 L CA -0.408 54.591 54.840 0.266 0.000 0.952 147 L CB 0.148 42.279 42.059 0.119 0.000 1.314 147 L HN 0.430 nan 8.230 nan 0.000 0.427 148 L N 3.550 124.987 121.223 0.356 0.000 2.292 148 L HA 0.418 4.789 4.340 0.052 0.000 0.284 148 L C -0.016 177.025 176.870 0.285 0.000 1.065 148 L CA 0.441 55.449 54.840 0.279 0.000 0.806 148 L CB 0.738 42.924 42.059 0.211 0.000 1.175 148 L HN 0.414 nan 8.230 nan 0.000 0.431 149 N N 4.173 122.979 118.700 0.177 0.000 2.751 149 N HA 0.146 4.917 4.740 0.052 0.000 0.234 149 N C -1.987 173.584 175.510 0.100 0.000 1.403 149 N CA -0.265 52.863 53.050 0.130 0.000 0.747 149 N CB 0.807 39.323 38.487 0.049 0.000 1.326 149 N HN 0.583 nan 8.380 nan 0.000 0.532 150 C N 2.352 121.719 119.300 0.113 0.000 2.346 150 C HA 0.495 4.987 4.460 0.052 0.000 0.326 150 C C 1.578 176.604 174.990 0.060 0.000 1.224 150 C CA -0.397 58.691 59.018 0.118 0.000 1.408 150 C CB -0.241 27.609 27.740 0.184 0.000 2.089 150 C HN 0.621 nan 8.230 nan 0.000 0.456 151 S N 4.170 119.880 115.700 0.017 0.000 2.631 151 S HA 0.466 4.967 4.470 0.052 0.000 0.217 151 S C 1.065 175.544 174.600 -0.201 0.000 0.958 151 S CA 0.621 58.794 58.200 -0.044 0.000 0.920 151 S CB -0.494 62.701 63.200 -0.010 0.000 0.776 151 S HN 2.263 nan 8.310 nan 0.000 0.517 152 G N 1.028 109.620 108.800 -0.348 0.000 2.593 152 G HA2 -0.231 3.760 3.960 0.052 0.000 0.237 152 G HA3 -0.231 3.760 3.960 0.052 0.000 0.237 152 G C -0.338 174.027 174.900 -0.891 0.000 1.312 152 G CA -0.565 43.993 45.100 -0.904 0.000 0.896 152 G HN 0.895 nan 8.290 nan 0.000 0.574 153 V N 1.710 121.072 119.914 -0.919 0.000 2.583 153 V HA 0.129 4.280 4.120 0.052 0.000 0.302 153 V C 1.311 177.108 176.094 -0.495 0.000 1.033 153 V CA 1.362 63.405 62.300 -0.428 0.000 1.194 153 V CB 1.037 32.683 31.823 -0.295 0.000 0.879 153 V HN 0.718 nan 8.190 nan 0.000 0.482 154 E N 4.561 124.659 120.200 -0.169 0.000 2.238 154 E HA 0.022 4.403 4.350 0.052 0.000 0.264 154 E C 0.351 176.887 176.600 -0.106 0.000 1.136 154 E CA -0.306 56.016 56.400 -0.132 0.000 0.929 154 E CB 0.223 29.946 29.700 0.037 0.000 1.010 154 E HN 0.561 nan 8.360 nan 0.000 0.440 155 F N 5.425 125.396 119.950 0.035 0.000 2.063 155 F HA -0.199 4.360 4.527 0.053 0.000 0.298 155 F C -0.511 175.304 175.800 0.025 0.000 1.109 155 F CA 1.159 59.169 58.000 0.018 0.000 1.212 155 F CB -1.702 37.298 39.000 0.001 0.000 0.973 155 F HN 0.578 nan 8.300 nan 0.000 0.480 156 P HA -0.121 nan 4.420 nan 0.000 0.219 156 P C 0.556 177.909 177.300 0.089 0.000 1.146 156 P CA 1.421 64.591 63.100 0.117 0.000 0.808 156 P CB 0.010 31.761 31.700 0.085 0.000 0.779 157 N N -0.830 117.922 118.700 0.088 0.000 2.275 157 N HA 0.016 4.787 4.740 0.052 0.000 0.236 157 N C 1.355 176.929 175.510 0.107 0.000 1.154 157 N CA 0.071 53.169 53.050 0.080 0.000 0.866 157 N CB 0.161 38.688 38.487 0.067 0.000 1.093 157 N HN 0.244 nan 8.380 nan 0.000 0.515 158 Q N 1.182 121.051 119.800 0.115 0.000 2.112 158 Q HA -0.201 4.170 4.340 0.052 0.000 0.206 158 Q C 1.150 177.267 176.000 0.196 0.000 0.987 158 Q CA 1.983 57.875 55.803 0.148 0.000 0.858 158 Q CB -0.594 28.205 28.738 0.102 0.000 0.905 158 Q HN 0.307 nan 8.270 nan 0.000 0.420 159 D N 0.697 121.183 120.400 0.144 0.000 2.265 159 D HA -0.209 4.462 4.640 0.052 0.000 0.208 159 D C 1.180 177.552 176.300 0.121 0.000 0.977 159 D CA 1.248 55.331 54.000 0.138 0.000 0.871 159 D CB -0.107 40.748 40.800 0.092 0.000 0.925 159 D HN 0.479 nan 8.370 nan 0.000 0.485 160 K N 0.041 120.506 120.400 0.109 0.000 2.353 160 K HA 0.101 4.452 4.320 0.052 0.000 0.195 160 K C 1.762 178.414 176.600 0.087 0.000 1.031 160 K CA 0.382 56.714 56.287 0.076 0.000 1.079 160 K CB 1.392 33.922 32.500 0.050 0.000 0.857 160 K HN 0.196 nan 8.250 nan 0.000 0.535 161 V N -2.934 117.076 119.914 0.159 0.000 3.497 161 V HA 0.114 4.265 4.120 0.052 0.000 0.272 161 V C 1.541 177.821 176.094 0.310 0.000 1.474 161 V CA -0.228 62.194 62.300 0.203 0.000 1.025 161 V CB -0.392 31.610 31.823 0.299 0.000 0.820 161 V HN 0.154 nan 8.190 nan 0.000 0.437 162 Y N 3.253 123.680 120.300 0.213 0.000 2.266 162 Y HA 0.535 5.116 4.550 0.052 0.000 0.294 162 Y C -1.024 174.966 175.900 0.149 0.000 1.127 162 Y CA 0.550 58.803 58.100 0.254 0.000 1.140 162 Y CB -0.608 37.966 38.460 0.189 0.000 1.071 162 Y HN 0.365 nan 8.280 nan 0.000 0.525 163 P HA 0.218 nan 4.420 nan 0.000 0.310 163 P C -1.004 176.190 177.300 -0.178 0.000 1.309 163 P CA -0.309 62.616 63.100 -0.292 0.000 0.769 163 P CB 1.098 32.804 31.700 0.011 0.000 1.327 164 N N -1.663 116.949 118.700 -0.147 0.000 5.702 164 N HA -0.116 4.655 4.740 0.052 0.000 0.387 164 N C 1.164 176.588 175.510 -0.143 0.000 1.421 164 N CA 0.152 53.136 53.050 -0.111 0.000 2.374 164 N CB -0.370 38.072 38.487 -0.076 0.000 0.610 164 N HN 0.420 nan 8.380 nan 0.000 0.619 165 R N 1.199 121.623 120.500 -0.127 0.000 2.127 165 R HA -0.059 4.312 4.340 0.052 0.000 0.238 165 R C 0.540 176.745 176.300 -0.159 0.000 1.134 165 R CA 1.419 57.430 56.100 -0.148 0.000 0.975 165 R CB -0.042 30.183 30.300 -0.125 0.000 0.865 165 R HN 0.340 nan 8.270 nan 0.000 0.447 166 R N 0.572 120.989 120.500 -0.138 0.000 2.903 166 R HA 0.211 4.582 4.340 0.052 0.000 0.363 166 R C 0.062 176.268 176.300 -0.156 0.000 1.161 166 R CA -0.392 55.622 56.100 -0.143 0.000 1.109 166 R CB 1.560 31.795 30.300 -0.109 0.000 1.399 166 R HN 0.130 nan 8.270 nan 0.000 0.587 167 G N -1.055 107.632 108.800 -0.189 0.000 2.641 167 G HA2 0.280 4.271 3.960 0.052 0.000 0.239 167 G HA3 0.280 4.271 3.960 0.052 0.000 0.239 167 G C 0.927 175.613 174.900 -0.356 0.000 1.402 167 G CA -0.225 44.748 45.100 -0.212 0.000 1.046 167 G HN 0.215 nan 8.290 nan 0.000 0.565 168 G N -0.769 107.762 108.800 -0.448 0.000 2.509 168 G HA2 0.132 4.123 3.960 0.052 0.000 0.218 168 G HA3 0.132 4.123 3.960 0.052 0.000 0.218 168 G C 1.475 175.841 174.900 -0.889 0.000 1.124 168 G CA 1.355 45.849 45.100 -1.009 0.000 0.776 168 G HN 0.881 nan 8.290 nan 0.000 0.547 169 G N 0.021 108.554 108.800 -0.445 0.000 2.623 169 G HA2 -0.002 3.989 3.960 0.052 0.000 0.214 169 G HA3 -0.002 3.989 3.960 0.052 0.000 0.214 169 G C 1.706 176.348 174.900 -0.428 0.000 1.138 169 G CA 1.349 46.242 45.100 -0.344 0.000 0.794 169 G HN 0.347 nan 8.290 nan 0.000 0.535 170 T N 2.183 116.504 114.554 -0.389 0.000 2.708 170 T HA -0.079 4.302 4.350 0.052 0.000 0.266 170 T C 0.123 174.684 174.700 -0.232 0.000 1.037 170 T CA 1.335 63.307 62.100 -0.214 0.000 1.146 170 T CB -0.986 67.751 68.868 -0.218 0.000 0.865 170 T HN 0.216 nan 8.240 nan 0.000 0.435 171 P HA -0.083 nan 4.420 nan 0.000 0.217 171 P C 0.888 178.080 177.300 -0.180 0.000 1.148 171 P CA 0.999 63.916 63.100 -0.306 0.000 0.828 171 P CB -0.287 31.193 31.700 -0.367 0.000 0.783 172 F N -2.546 117.339 119.950 -0.108 0.000 2.186 172 F HA -0.029 4.529 4.527 0.052 0.000 0.299 172 F C 2.114 177.819 175.800 -0.159 0.000 1.090 172 F CA 0.598 58.507 58.000 -0.152 0.000 1.307 172 F CB -1.894 36.998 39.000 -0.179 0.000 1.019 172 F HN -0.121 nan 8.300 nan 0.000 0.489 173 F N 0.510 120.485 119.950 0.042 0.000 2.113 173 F HA -0.108 4.451 4.527 0.053 0.000 0.297 173 F C 2.426 178.221 175.800 -0.009 0.000 1.103 173 F CA 0.978 58.983 58.000 0.007 0.000 1.248 173 F CB -0.416 38.562 39.000 -0.036 0.000 0.999 173 F HN -0.251 nan 8.300 nan 0.000 0.475 174 R N 0.605 121.190 120.500 0.141 0.000 2.105 174 R HA -0.165 4.206 4.340 0.052 0.000 0.239 174 R C 1.679 178.016 176.300 0.062 0.000 1.135 174 R CA 1.490 57.629 56.100 0.066 0.000 0.967 174 R CB -1.713 28.597 30.300 0.017 0.000 0.861 174 R HN 0.459 nan 8.270 nan 0.000 0.442 175 N N 0.146 118.890 118.700 0.074 0.000 2.223 175 N HA -0.091 4.680 4.740 0.052 0.000 0.185 175 N C 1.506 177.039 175.510 0.038 0.000 1.016 175 N CA 1.169 54.262 53.050 0.073 0.000 0.863 175 N CB -0.019 38.517 38.487 0.080 0.000 0.983 175 N HN 0.094 nan 8.380 nan 0.000 0.429 176 S N 0.501 116.216 115.700 0.026 0.000 2.406 176 S HA -0.116 4.385 4.470 0.052 0.000 0.228 176 S C 1.750 176.367 174.600 0.028 0.000 1.020 176 S CA 0.637 58.841 58.200 0.008 0.000 0.965 176 S CB -0.028 63.160 63.200 -0.021 0.000 0.798 176 S HN 0.381 nan 8.310 nan 0.000 0.488 177 E N 1.299 121.527 120.200 0.046 0.000 2.072 177 E HA -0.076 4.305 4.350 0.052 0.000 0.190 177 E C 1.939 178.548 176.600 0.015 0.000 0.982 177 E CA 0.684 57.107 56.400 0.038 0.000 0.803 177 E CB -0.143 29.584 29.700 0.043 0.000 0.755 177 E HN 0.397 nan 8.360 nan 0.000 0.453 178 L N 0.801 122.029 121.223 0.008 0.000 1.990 178 L HA -0.252 4.119 4.340 0.052 0.000 0.213 178 L C 2.324 179.181 176.870 -0.022 0.000 1.072 178 L CA 1.832 56.660 54.840 -0.020 0.000 0.755 178 L CB -0.679 41.376 42.059 -0.006 0.000 0.889 178 L HN 0.211 nan 8.230 nan 0.000 0.432 179 N N -0.628 118.073 118.700 0.001 0.000 2.069 179 N HA -0.241 4.530 4.740 0.052 0.000 0.191 179 N C 1.886 177.404 175.510 0.013 0.000 1.031 179 N CA 1.313 54.367 53.050 0.006 0.000 0.852 179 N CB -0.072 38.418 38.487 0.005 0.000 1.018 179 N HN 0.348 nan 8.380 nan 0.000 0.423 180 Q N -0.034 119.776 119.800 0.017 0.000 2.224 180 Q HA 0.017 4.389 4.340 0.052 0.000 0.203 180 Q C 1.502 177.524 176.000 0.036 0.000 0.970 180 Q CA 0.678 56.496 55.803 0.025 0.000 0.865 180 Q CB 0.097 28.851 28.738 0.027 0.000 0.922 180 Q HN 0.429 nan 8.270 nan 0.000 0.445 181 L N -1.020 120.221 121.223 0.031 0.000 2.610 181 L HA 0.075 4.447 4.340 0.052 0.000 0.232 181 L C 1.085 178.022 176.870 0.113 0.000 1.149 181 L CA 0.524 55.401 54.840 0.062 0.000 0.872 181 L CB -0.012 42.068 42.059 0.035 0.000 0.992 181 L HN 0.448 nan 8.230 nan 0.000 0.447 182 G N 0.617 109.452 108.800 0.058 0.000 2.157 182 G HA2 -0.257 3.734 3.960 0.052 0.000 0.239 182 G HA3 -0.257 3.734 3.960 0.052 0.000 0.239 182 G C 0.105 175.011 174.900 0.009 0.000 0.982 182 G CA -0.371 44.786 45.100 0.095 0.000 0.650 182 G HN 0.259 nan 8.290 nan 0.000 0.527 183 I N 3.069 123.549 120.570 -0.149 0.000 2.304 183 I HA 0.348 4.549 4.170 0.052 0.000 0.291 183 I C -1.801 174.286 176.117 -0.050 0.000 1.018 183 I CA -2.436 58.734 61.300 -0.216 0.000 1.260 183 I CB 1.704 39.502 38.000 -0.335 0.000 1.390 183 I HN -0.096 nan 8.210 nan 0.000 0.475 184 P HA 0.207 nan 4.420 nan 0.000 0.278 184 P C -0.827 176.514 177.300 0.068 0.000 1.238 184 P CA -0.259 62.871 63.100 0.049 0.000 0.794 184 P CB 1.561 33.310 31.700 0.082 0.000 0.955 185 V N 4.412 124.372 119.914 0.077 0.000 2.448 185 V HA 0.420 4.571 4.120 0.052 0.000 0.295 185 V C 0.391 176.547 176.094 0.104 0.000 1.025 185 V CA -0.532 61.842 62.300 0.123 0.000 0.859 185 V CB 1.437 33.345 31.823 0.143 0.000 0.988 185 V HN 0.392 nan 8.190 nan 0.000 0.431 186 I N 4.613 125.262 120.570 0.132 0.000 2.406 186 I HA 0.547 4.748 4.170 0.052 0.000 0.290 186 I C -0.622 175.570 176.117 0.126 0.000 0.999 186 I CA -0.790 60.559 61.300 0.081 0.000 1.124 186 I CB 2.109 40.149 38.000 0.067 0.000 1.289 186 I HN 0.401 nan 8.210 nan 0.000 0.441 187 V N 5.820 125.773 119.914 0.065 0.000 2.448 187 V HA 0.720 4.871 4.120 0.052 0.000 0.295 187 V C 0.191 176.282 176.094 -0.004 0.000 1.025 187 V CA -0.249 62.105 62.300 0.089 0.000 0.859 187 V CB 1.707 33.567 31.823 0.061 0.000 0.988 187 V HN 0.817 nan 8.190 nan 0.000 0.431 188 G N 6.962 115.770 108.800 0.013 0.000 2.338 188 G HA2 0.529 4.520 3.960 0.052 0.000 0.295 188 G HA3 0.529 4.520 3.960 0.052 0.000 0.295 188 G C -0.473 174.279 174.900 -0.246 0.000 1.132 188 G CA -0.462 44.537 45.100 -0.170 0.000 0.922 188 G HN 0.751 nan 8.290 nan 0.000 0.427 189 I N 2.509 122.856 120.570 -0.372 0.000 2.312 189 I HA 0.277 4.478 4.170 0.052 0.000 0.291 189 I C -0.640 175.243 176.117 -0.389 0.000 1.031 189 I CA -0.463 60.679 61.300 -0.263 0.000 1.293 189 I CB 0.604 38.460 38.000 -0.239 0.000 1.403 189 I HN 0.376 nan 8.210 nan 0.000 0.484 190 Y N 3.895 124.181 120.300 -0.024 0.000 2.485 190 Y HA 0.664 5.246 4.550 0.053 0.000 0.345 190 Y C 1.007 176.873 175.900 -0.057 0.000 0.998 190 Y CA -0.369 57.694 58.100 -0.061 0.000 1.059 190 Y CB 1.699 40.111 38.460 -0.079 0.000 1.234 190 Y HN 0.801 nan 8.280 nan 0.000 0.461 191 G N 0.917 109.751 108.800 0.056 0.000 2.581 191 G HA2 -0.256 3.736 3.960 0.052 0.000 0.291 191 G HA3 -0.256 3.736 3.960 0.052 0.000 0.291 191 G C -0.458 174.483 174.900 0.068 0.000 1.277 191 G CA -0.019 45.099 45.100 0.031 0.000 0.959 191 G HN 0.646 nan 8.290 nan 0.000 0.554 192 T N 1.598 116.191 114.554 0.065 0.000 2.744 192 T HA 0.540 4.921 4.350 0.052 0.000 0.291 192 T C 0.088 174.834 174.700 0.078 0.000 0.957 192 T CA -0.005 62.140 62.100 0.075 0.000 1.002 192 T CB 0.657 69.561 68.868 0.061 0.000 0.919 192 T HN 0.595 nan 8.240 nan 0.000 0.468 193 N N 4.517 123.273 118.700 0.094 0.000 2.804 193 N HA 0.318 5.089 4.740 0.052 0.000 0.251 193 N C -2.839 172.711 175.510 0.068 0.000 1.250 193 N CA -1.235 51.867 53.050 0.087 0.000 0.820 193 N CB 1.649 40.204 38.487 0.113 0.000 1.156 193 N HN 0.342 nan 8.380 nan 0.000 0.512 194 P HA 0.397 nan 4.420 nan 0.000 0.293 194 P C 0.352 177.649 177.300 -0.005 0.000 1.291 194 P CA -0.066 63.051 63.100 0.027 0.000 0.867 194 P CB 1.901 33.620 31.700 0.031 0.000 1.074 195 A N 3.136 125.972 122.820 0.027 0.000 5.110 195 A HA -0.323 4.029 4.320 0.052 0.000 0.349 195 A C 2.045 179.679 177.584 0.083 0.000 1.690 195 A CA 2.670 54.743 52.037 0.060 0.000 0.696 195 A CB -2.789 16.214 19.000 0.006 0.000 1.479 195 A HN 0.625 nan 8.150 nan 0.000 0.403 196 G N -1.497 107.241 108.800 -0.103 0.000 2.440 196 G HA2 0.104 4.095 3.960 0.052 0.000 0.218 196 G HA3 0.104 4.095 3.960 0.052 0.000 0.218 196 G C 1.801 176.889 174.900 0.313 0.000 1.154 196 G CA 2.050 47.101 45.100 -0.081 0.000 0.767 196 G HN 1.872 nan 8.290 nan 0.000 0.552 197 G N 0.739 109.594 108.800 0.091 0.000 2.402 197 G HA2 0.076 4.067 3.960 0.052 0.000 0.216 197 G HA3 0.076 4.067 3.960 0.052 0.000 0.216 197 G C 1.788 176.784 174.900 0.159 0.000 1.162 197 G CA 1.317 46.543 45.100 0.210 0.000 0.777 197 G HN 0.589 nan 8.290 nan 0.000 0.539 198 G N -0.187 108.644 108.800 0.052 0.000 2.440 198 G HA2 -0.231 3.760 3.960 0.052 0.000 0.218 198 G HA3 -0.231 3.760 3.960 0.052 0.000 0.218 198 G C 1.626 176.378 174.900 -0.248 0.000 1.154 198 G CA 0.902 45.961 45.100 -0.069 0.000 0.767 198 G HN 0.453 nan 8.290 nan 0.000 0.552 199 Y N -0.245 119.850 120.300 -0.342 0.000 2.263 199 Y HA 0.026 4.608 4.550 0.053 0.000 0.292 199 Y C 2.766 178.260 175.900 -0.676 0.000 1.130 199 Y CA 1.420 59.042 58.100 -0.796 0.000 1.179 199 Y CB -0.195 37.272 38.460 -1.654 0.000 0.998 199 Y HN 0.331 nan 8.280 nan 0.000 0.532 200 H N -1.668 117.350 119.070 -0.086 0.000 2.421 200 H HA -0.141 4.446 4.556 0.052 0.000 0.298 200 H C 2.255 177.508 175.328 -0.125 0.000 1.087 200 H CA 1.602 57.694 56.048 0.074 0.000 1.330 200 H CB 0.148 30.047 29.762 0.228 0.000 1.388 200 H HN 0.153 nan 8.280 nan 0.000 0.526 201 S N -0.351 115.360 115.700 0.018 0.000 2.414 201 S HA -0.057 4.444 4.470 0.052 0.000 0.227 201 S C 1.854 176.392 174.600 -0.104 0.000 1.022 201 S CA 0.788 58.977 58.200 -0.019 0.000 0.958 201 S CB 0.114 63.334 63.200 0.034 0.000 0.797 201 S HN 0.266 nan 8.310 nan 0.000 0.493 202 I N 1.630 122.062 120.570 -0.229 0.000 3.228 202 I HA 0.029 4.230 4.170 0.052 0.000 0.279 202 I C 2.061 178.016 176.117 -0.271 0.000 1.221 202 I CA 0.441 61.546 61.300 -0.325 0.000 1.458 202 I CB -0.206 37.481 38.000 -0.521 0.000 1.105 202 I HN 0.237 nan 8.210 nan 0.000 0.445 203 S N 0.441 116.021 115.700 -0.201 0.000 2.406 203 S HA 0.160 4.662 4.470 0.052 0.000 0.228 203 S C -1.339 173.215 174.600 -0.077 0.000 1.020 203 S CA -0.222 57.909 58.200 -0.115 0.000 0.965 203 S CB -1.967 61.227 63.200 -0.009 0.000 0.798 203 S HN 0.242 nan 8.310 nan 0.000 0.488 204 P HA 0.214 nan 4.420 nan 0.000 0.271 204 P C 0.677 177.952 177.300 -0.041 0.000 1.244 204 P CA 0.130 63.216 63.100 -0.024 0.000 0.793 204 P CB 0.269 31.966 31.700 -0.005 0.000 0.984 205 T N -0.840 113.707 114.554 -0.013 0.000 2.809 205 T HA 0.066 4.448 4.350 0.052 0.000 0.260 205 T C 0.859 175.531 174.700 -0.047 0.000 1.039 205 T CA 1.108 63.196 62.100 -0.020 0.000 1.141 205 T CB -0.110 68.766 68.868 0.014 0.000 0.869 205 T HN 0.218 nan 8.240 nan 0.000 0.437 206 I N 1.972 122.500 120.570 -0.069 0.000 2.406 206 I HA 0.430 4.632 4.170 0.052 0.000 0.290 206 I C -1.136 174.900 176.117 -0.135 0.000 0.999 206 I CA -1.367 59.832 61.300 -0.168 0.000 1.124 206 I CB 1.461 39.259 38.000 -0.337 0.000 1.289 206 I HN 0.070 nan 8.210 nan 0.000 0.441 207 L N 7.010 128.171 121.223 -0.104 0.000 2.298 207 L HA 0.488 4.859 4.340 0.052 0.000 0.284 207 L C -0.276 176.548 176.870 -0.076 0.000 1.013 207 L CA -0.148 54.669 54.840 -0.038 0.000 0.824 207 L CB 1.202 43.326 42.059 0.109 0.000 1.221 207 L HN 0.250 nan 8.230 nan 0.000 0.418 208 I N 3.117 123.604 120.570 -0.139 0.000 2.362 208 I HA 0.660 4.861 4.170 0.052 0.000 0.289 208 I C 0.246 176.176 176.117 -0.313 0.000 0.994 208 I CA -0.661 60.555 61.300 -0.140 0.000 1.158 208 I CB 1.415 39.373 38.000 -0.070 0.000 1.315 208 I HN 0.615 nan 8.210 nan 0.000 0.451 209 A N 6.131 128.689 122.820 -0.438 0.000 2.337 209 A HA 0.461 4.813 4.320 0.052 0.000 0.329 209 A C -0.331 177.029 177.584 -0.374 0.000 1.146 209 A CA -0.548 51.082 52.037 -0.678 0.000 0.800 209 A CB 0.906 19.002 19.000 -1.507 0.000 1.220 209 A HN 0.780 nan 8.150 nan 0.000 0.472 210 H N 1.471 120.293 119.070 -0.414 0.000 2.707 210 H HA 0.044 4.632 4.556 0.054 0.000 0.359 210 H C 1.335 176.568 175.328 -0.159 0.000 1.113 210 H CA 0.906 56.825 56.048 -0.215 0.000 1.422 210 H CB 1.188 30.867 29.762 -0.139 0.000 1.443 210 H HN 0.880 nan 8.280 nan 0.000 0.591 211 Q N 2.619 122.226 119.800 -0.322 0.000 2.234 211 Q HA -0.133 4.238 4.340 0.052 0.000 0.206 211 Q C 0.066 176.115 176.000 0.081 0.000 0.980 211 Q CA 1.739 57.462 55.803 -0.133 0.000 0.869 211 Q CB 0.228 28.852 28.738 -0.190 0.000 0.912 211 Q HN 0.551 nan 8.270 nan 0.000 0.436 212 D N 0.691 121.290 120.400 0.331 0.000 2.349 212 D HA 0.239 4.911 4.640 0.052 0.000 0.214 212 D C 0.216 176.631 176.300 0.191 0.000 1.063 212 D CA 0.452 54.606 54.000 0.257 0.000 0.847 212 D CB 0.315 41.271 40.800 0.261 0.000 0.933 212 D HN 0.393 nan 8.370 nan 0.000 0.513 213 A N 1.233 124.166 122.820 0.189 0.000 2.296 213 A HA 0.510 4.862 4.320 0.052 0.000 0.264 213 A C 0.333 178.041 177.584 0.207 0.000 1.097 213 A CA -0.396 51.712 52.037 0.119 0.000 0.811 213 A CB 0.263 19.263 19.000 -0.001 0.000 1.072 213 A HN 0.292 nan 8.150 nan 0.000 0.495 214 N N -1.557 117.281 118.700 0.231 0.000 2.484 214 N HA 0.591 5.362 4.740 0.052 0.000 0.269 214 N C -0.960 174.742 175.510 0.321 0.000 1.237 214 N CA -0.644 52.604 53.050 0.329 0.000 0.838 214 N CB 1.325 39.931 38.487 0.197 0.000 1.593 214 N HN 0.807 nan 8.380 nan 0.000 0.485 215 M N -0.224 119.600 119.600 0.373 0.000 2.393 215 M HA 0.961 5.472 4.480 0.052 0.000 0.299 215 M C -1.769 174.638 176.300 0.179 0.000 1.103 215 M CA -0.787 54.638 55.300 0.207 0.000 0.910 215 M CB 2.399 35.089 32.600 0.150 0.000 1.659 215 M HN 0.810 nan 8.290 nan 0.000 0.445 216 A N 2.393 125.265 122.820 0.087 0.000 2.605 216 A HA 0.600 4.951 4.320 0.052 0.000 0.294 216 A C 0.098 177.697 177.584 0.025 0.000 1.062 216 A CA -0.740 51.348 52.037 0.085 0.000 0.682 216 A CB 1.291 20.341 19.000 0.083 0.000 1.278 216 A HN 0.756 nan 8.150 nan 0.000 0.410 217 V N 0.744 120.673 119.914 0.026 0.000 2.332 217 V HA 0.124 4.276 4.120 0.052 0.000 0.248 217 V C 1.384 177.520 176.094 0.070 0.000 1.055 217 V CA 2.318 64.649 62.300 0.052 0.000 1.038 217 V CB -0.607 31.254 31.823 0.063 0.000 0.651 217 V HN 1.353 nan 8.190 nan 0.000 0.450 218 G N -1.731 107.101 108.800 0.054 0.000 2.719 218 G HA2 0.601 4.592 3.960 0.052 0.000 0.298 218 G HA3 0.601 4.592 3.960 0.052 0.000 0.298 218 G C -0.348 174.579 174.900 0.046 0.000 1.411 218 G CA 0.064 45.195 45.100 0.051 0.000 0.991 218 G HN 0.382 nan 8.290 nan 0.000 0.509 219 G N -0.365 108.465 108.800 0.051 0.000 2.543 219 G HA2 0.569 4.560 3.960 0.052 0.000 0.267 219 G HA3 0.569 4.560 3.960 0.052 0.000 0.267 219 G C 1.401 176.326 174.900 0.040 0.000 1.406 219 G CA 0.565 45.694 45.100 0.049 0.000 1.048 219 G HN 1.279 nan 8.290 nan 0.000 0.548 220 A N -0.762 122.081 122.820 0.038 0.000 1.972 220 A HA 0.252 4.603 4.320 0.052 0.000 0.219 220 A C 1.893 179.491 177.584 0.024 0.000 1.169 220 A CA 1.627 53.681 52.037 0.027 0.000 0.635 220 A CB -1.195 17.820 19.000 0.026 0.000 0.810 220 A HN 1.236 nan 8.150 nan 0.000 0.446 238 E N 0.246 120.439 120.200 -0.011 0.000 2.158 238 E HA -0.120 4.262 4.350 0.052 0.000 0.191 238 E C 1.875 178.469 176.600 -0.010 0.000 0.982 238 E CA 1.648 58.042 56.400 -0.010 0.000 0.823 238 E CB -0.718 28.978 29.700 -0.007 0.000 0.766 238 E HN 0.711 nan 8.360 nan 0.000 0.468 239 Q N -0.858 118.935 119.800 -0.011 0.000 2.170 239 Q HA -0.114 4.258 4.340 0.052 0.000 0.203 239 Q C 2.080 178.072 176.000 -0.013 0.000 0.976 239 Q CA 1.474 57.270 55.803 -0.011 0.000 0.858 239 Q CB -0.245 28.487 28.738 -0.011 0.000 0.907 239 Q HN 0.537 nan 8.270 nan 0.000 0.433 240 I N 0.561 121.121 120.570 -0.016 0.000 2.226 240 I HA -0.261 3.941 4.170 0.052 0.000 0.245 240 I C 2.566 178.672 176.117 -0.018 0.000 1.100 240 I CA 1.459 62.747 61.300 -0.020 0.000 1.374 240 I CB -0.644 37.341 38.000 -0.026 0.000 1.057 240 I HN 0.378 nan 8.210 nan 0.000 0.413 241 I N -0.379 120.182 120.570 -0.015 0.000 2.315 241 I HA -0.064 4.137 4.170 0.052 0.000 0.248 241 I C 2.676 178.787 176.117 -0.009 0.000 1.117 241 I CA 1.921 63.214 61.300 -0.012 0.000 1.404 241 I CB -1.777 36.217 38.000 -0.010 0.000 1.071 241 I HN 0.298 nan 8.210 nan 0.000 0.419 242 A N 0.530 123.345 122.820 -0.009 0.000 1.855 242 A HA 0.126 4.477 4.320 0.052 0.000 0.215 242 A C 2.761 180.340 177.584 -0.008 0.000 1.191 242 A CA 2.131 54.164 52.037 -0.007 0.000 0.613 242 A CB -1.220 17.776 19.000 -0.007 0.000 0.829 242 A HN 1.404 nan 8.150 nan 0.000 0.442 243 A N -1.074 121.740 122.820 -0.009 0.000 2.024 243 A HA -0.214 4.137 4.320 0.052 0.000 0.220 243 A C 2.114 179.692 177.584 -0.009 0.000 1.164 243 A CA 2.205 54.236 52.037 -0.010 0.000 0.643 243 A CB -0.466 18.527 19.000 -0.012 0.000 0.806 243 A HN 0.579 nan 8.150 nan 0.000 0.451 244 Q N 0.492 120.286 119.800 -0.010 0.000 2.016 244 Q HA -0.115 4.256 4.340 0.052 0.000 0.200 244 Q C 1.880 177.877 176.000 -0.005 0.000 0.978 244 Q CA 2.170 57.968 55.803 -0.008 0.000 0.833 244 Q CB -0.511 28.221 28.738 -0.010 0.000 0.895 244 Q HN 0.785 nan 8.270 nan 0.000 0.427 245 I N -1.929 118.638 120.570 -0.004 0.000 2.394 245 I HA -0.015 4.187 4.170 0.052 0.000 0.251 245 I C 2.147 178.263 176.117 -0.002 0.000 1.136 245 I CA 1.572 62.871 61.300 -0.002 0.000 1.425 245 I CB -1.222 36.777 38.000 -0.002 0.000 1.079 245 I HN 0.222 nan 8.210 nan 0.000 0.425 246 E N 1.883 122.081 120.200 -0.003 0.000 2.274 246 E HA -0.108 4.273 4.350 0.052 0.000 0.194 246 E C 1.889 178.487 176.600 -0.004 0.000 0.996 246 E CA 1.332 57.730 56.400 -0.004 0.000 0.840 246 E CB -1.494 28.204 29.700 -0.004 0.000 0.772 246 E HN 0.814 nan 8.360 nan 0.000 0.491 247 N N -0.319 118.378 118.700 -0.004 0.000 2.236 247 N HA 0.191 4.962 4.740 0.052 0.000 0.196 247 N C 1.772 177.281 175.510 -0.001 0.000 1.114 247 N CA 1.019 54.067 53.050 -0.003 0.000 0.859 247 N CB 0.261 38.745 38.487 -0.005 0.000 0.982 247 N HN 0.350 nan 8.380 nan 0.000 0.493 248 S N -0.945 114.755 115.700 -0.000 0.000 2.506 248 S HA 0.161 4.663 4.470 0.052 0.000 0.219 248 S C 2.292 176.893 174.600 0.002 0.000 1.031 248 S CA 1.242 59.443 58.200 0.002 0.000 0.911 248 S CB -0.066 63.136 63.200 0.003 0.000 0.812 248 S HN 0.727 nan 8.310 nan 0.000 0.497 249 K N 1.553 121.954 120.400 0.001 0.000 2.211 249 K HA 0.211 4.563 4.320 0.052 0.000 0.203 249 K C 1.704 178.305 176.600 0.001 0.000 1.050 249 K CA 1.173 57.460 56.287 0.001 0.000 0.945 249 K CB -1.082 31.418 32.500 -0.000 0.000 0.732 249 K HN 0.372 nan 8.250 nan 0.000 0.451 250 L N -0.081 121.142 121.223 -0.000 0.000 2.353 250 L HA -0.025 4.346 4.340 0.052 0.000 0.220 250 L C 2.130 179.000 176.870 0.000 0.000 1.133 250 L CA 2.035 56.875 54.840 -0.001 0.000 0.798 250 L CB -1.720 40.338 42.059 -0.003 0.000 0.922 250 L HN 0.696 nan 8.230 nan 0.000 0.445 251 K N -0.483 119.919 120.400 0.002 0.000 3.012 251 K HA -0.206 4.146 4.320 0.052 0.000 0.259 251 K C 0.554 177.156 176.600 0.004 0.000 0.989 251 K CA 0.931 57.221 56.287 0.005 0.000 0.728 251 K CB -2.993 29.511 32.500 0.006 0.000 1.260 251 K HN 0.234 nan 8.250 nan 0.000 0.480 252 V N 1.552 121.467 119.914 0.002 0.000 2.557 252 V HA 0.354 4.505 4.120 0.052 0.000 0.301 252 V C -1.026 175.070 176.094 0.004 0.000 1.026 252 V CA -0.794 61.506 62.300 -0.000 0.000 1.137 252 V CB 0.640 32.461 31.823 -0.003 0.000 0.917 252 V HN 0.671 nan 8.190 nan 0.000 0.484 253 P HA 0.316 nan 4.420 nan 0.000 0.275 253 P C -0.425 176.882 177.300 0.011 0.000 1.228 253 P CA -0.283 62.822 63.100 0.009 0.000 0.786 253 P CB 0.945 32.648 31.700 0.004 0.000 0.927 254 A N 4.967 127.802 122.820 0.025 0.000 2.566 254 A HA 0.211 4.562 4.320 0.052 0.000 0.245 254 A C -1.903 175.697 177.584 0.027 0.000 1.056 254 A CA -0.661 51.395 52.037 0.033 0.000 0.757 254 A CB -1.504 17.526 19.000 0.050 0.000 0.979 254 A HN 0.416 nan 8.150 nan 0.000 0.508 255 P HA 0.232 nan 4.420 nan 0.000 0.266 255 P C 0.951 178.256 177.300 0.009 0.000 1.195 255 P CA 1.670 64.770 63.100 -0.001 0.000 0.768 255 P CB 0.465 32.171 31.700 0.010 0.000 0.838 256 G N 1.510 110.265 108.800 -0.075 0.000 2.221 256 G HA2 -0.235 3.756 3.960 0.052 0.000 0.265 256 G HA3 -0.235 3.756 3.960 0.052 0.000 0.265 256 G C 0.395 175.307 174.900 0.019 0.000 1.041 256 G CA 0.041 45.056 45.100 -0.142 0.000 0.807 256 G HN 0.551 nan 8.290 nan 0.000 0.502 257 S N -1.590 114.120 115.700 0.017 0.000 2.634 257 S HA 0.391 4.892 4.470 0.052 0.000 0.261 257 S C 1.983 176.672 174.600 0.149 0.000 1.271 257 S CA -0.269 58.011 58.200 0.134 0.000 0.985 257 S CB 1.516 64.770 63.200 0.090 0.000 0.968 257 S HN 0.504 nan 8.310 nan 0.000 0.568 258 V N 3.174 123.261 119.914 0.289 0.000 2.277 258 V HA -0.183 3.968 4.120 0.052 0.000 0.253 258 V C -1.056 175.148 176.094 0.182 0.000 1.067 258 V CA 2.009 64.509 62.300 0.334 0.000 1.047 258 V CB -1.801 30.165 31.823 0.239 0.000 0.649 258 V HN 0.701 nan 8.190 nan 0.000 0.447 259 P HA -0.124 nan 4.420 nan 0.000 0.221 259 P C 1.522 178.787 177.300 -0.060 0.000 1.145 259 P CA 1.327 64.444 63.100 0.029 0.000 0.795 259 P CB 0.010 31.712 31.700 0.003 0.000 0.775 260 I N -1.989 118.496 120.570 -0.142 0.000 2.499 260 I HA -0.071 4.131 4.170 0.052 0.000 0.243 260 I C 2.001 177.866 176.117 -0.420 0.000 1.085 260 I CA 1.439 62.542 61.300 -0.329 0.000 1.422 260 I CB -1.600 36.110 38.000 -0.485 0.000 1.165 260 I HN 0.073 nan 8.210 nan 0.000 0.440 261 H N -1.288 117.570 119.070 -0.353 0.000 2.548 261 H HA 0.005 4.592 4.556 0.052 0.000 0.265 261 H C 1.524 176.645 175.328 -0.346 0.000 0.969 261 H CA 0.549 56.212 56.048 -0.642 0.000 1.155 261 H CB 0.404 29.365 29.762 -1.335 0.000 1.394 261 H HN 0.284 nan 8.280 nan 0.000 0.570 262 Y N 1.035 121.285 120.300 -0.083 0.000 2.333 262 Y HA 0.046 4.625 4.550 0.048 0.000 0.287 262 Y C 1.904 177.786 175.900 -0.030 0.000 1.149 262 Y CA 0.525 58.657 58.100 0.054 0.000 1.193 262 Y CB 0.211 38.770 38.460 0.165 0.000 1.175 262 Y HN -0.047 nan 8.280 nan 0.000 0.518 263 D N -0.075 120.294 120.400 -0.051 0.000 2.178 263 D HA -0.119 4.552 4.640 0.052 0.000 0.202 263 D C 1.489 177.678 176.300 -0.185 0.000 0.974 263 D CA 1.264 55.164 54.000 -0.166 0.000 0.841 263 D CB 0.361 41.125 40.800 -0.060 0.000 0.953 263 D HN 0.464 nan 8.370 nan 0.000 0.478 264 E N -0.166 119.917 120.200 -0.193 0.000 2.121 264 E HA -0.024 4.358 4.350 0.052 0.000 0.194 264 E C 2.316 178.753 176.600 -0.273 0.000 0.940 264 E CA 0.887 57.157 56.400 -0.217 0.000 0.884 264 E CB -0.578 28.988 29.700 -0.223 0.000 0.874 264 E HN 0.270 nan 8.360 nan 0.000 0.471 265 T N -1.874 112.449 114.554 -0.385 0.000 3.014 265 T HA 0.136 4.517 4.350 0.052 0.000 0.263 265 T C 1.570 175.991 174.700 -0.464 0.000 1.078 265 T CA 1.019 62.740 62.100 -0.631 0.000 1.135 265 T CB -0.124 68.003 68.868 -1.235 0.000 0.895 265 T HN 0.330 nan 8.240 nan 0.000 0.480 266 G N 0.926 109.578 108.800 -0.245 0.000 2.225 266 G HA2 -0.247 3.745 3.960 0.052 0.000 0.267 266 G HA3 -0.247 3.745 3.960 0.052 0.000 0.267 266 G C 0.445 175.446 174.900 0.168 0.000 1.024 266 G CA 0.357 45.431 45.100 -0.044 0.000 0.784 266 G HN 0.437 nan 8.290 nan 0.000 0.507 267 F N -0.250 119.689 119.950 -0.019 0.000 2.163 267 F HA 0.314 4.871 4.527 0.050 0.000 0.297 267 F C 1.676 177.533 175.800 0.094 0.000 1.094 267 F CA -0.409 57.552 58.000 -0.066 0.000 1.290 267 F CB -0.703 38.126 39.000 -0.286 0.000 1.017 267 F HN 0.155 nan 8.300 nan 0.000 0.483 268 F N 1.506 121.607 119.950 0.252 0.000 2.502 268 F HA 0.170 4.729 4.527 0.052 0.000 0.371 268 F C 1.745 177.684 175.800 0.233 0.000 1.083 268 F CA -0.619 57.486 58.000 0.176 0.000 1.174 268 F CB -0.029 39.075 39.000 0.174 0.000 1.096 268 F HN -0.072 nan 8.300 nan 0.000 0.545 269 R N 1.505 122.195 120.500 0.315 0.000 2.093 269 R HA 0.051 4.423 4.340 0.052 0.000 0.224 269 R C -0.148 176.325 176.300 0.289 0.000 1.101 269 R CA 1.073 57.330 56.100 0.262 0.000 0.979 269 R CB 0.388 30.760 30.300 0.121 0.000 0.877 269 R HN 0.711 nan 8.270 nan 0.000 0.441 270 E N -0.599 119.682 120.200 0.133 0.000 2.367 270 E HA 0.374 4.755 4.350 0.052 0.000 0.273 270 E C -1.718 174.705 176.600 -0.295 0.000 0.903 270 E CA -0.953 55.418 56.400 -0.049 0.000 0.764 270 E CB 3.084 32.854 29.700 0.117 0.000 1.252 270 E HN -0.145 nan 8.360 nan 0.000 0.446 271 V N 2.218 121.762 119.914 -0.616 0.000 2.638 271 V HA 0.431 4.583 4.120 0.052 0.000 0.306 271 V C -1.438 174.261 176.094 -0.658 0.000 1.052 271 V CA -0.749 61.202 62.300 -0.581 0.000 0.885 271 V CB 1.031 32.422 31.823 -0.720 0.000 0.999 271 V HN 0.583 nan 8.190 nan 0.000 0.424 272 Y N 1.656 121.785 120.300 -0.284 0.000 2.598 272 Y HA 0.379 4.948 4.550 0.032 0.000 0.340 272 Y C 1.270 176.983 175.900 -0.313 0.000 1.038 272 Y CA -0.694 57.267 58.100 -0.233 0.000 1.100 272 Y CB 2.110 40.466 38.460 -0.173 0.000 1.281 272 Y HN 0.560 nan 8.280 nan 0.000 0.488 273 Q N 0.763 120.513 119.800 -0.083 0.000 2.123 273 Q HA -0.054 4.318 4.340 0.052 0.000 0.199 273 Q C -0.319 175.506 176.000 -0.291 0.000 0.966 273 Q CA 1.162 56.856 55.803 -0.181 0.000 0.845 273 Q CB 0.055 28.749 28.738 -0.073 0.000 0.907 273 Q HN 0.707 nan 8.270 nan 0.000 0.439 274 N N -1.493 117.130 118.700 -0.130 0.000 2.697 274 N HA 0.094 4.865 4.740 0.052 0.000 0.272 274 N C -0.640 174.976 175.510 0.177 0.000 1.381 274 N CA -0.550 52.517 53.050 0.029 0.000 0.797 274 N CB 0.454 38.985 38.487 0.074 0.000 1.523 274 N HN -0.345 nan 8.380 nan 0.000 0.518 275 D N -0.102 120.498 120.400 0.334 0.000 2.133 275 D HA -0.096 4.576 4.640 0.052 0.000 0.195 275 D C 1.474 177.891 176.300 0.196 0.000 0.997 275 D CA 1.402 55.639 54.000 0.395 0.000 0.840 275 D CB -0.107 40.813 40.800 0.201 0.000 0.947 275 D HN 0.507 nan 8.370 nan 0.000 0.452 276 L N -0.080 121.187 121.223 0.072 0.000 2.217 276 L HA 0.021 4.393 4.340 0.052 0.000 0.211 276 L C 2.491 179.309 176.870 -0.087 0.000 1.107 276 L CA 0.957 55.791 54.840 -0.009 0.000 0.783 276 L CB -0.608 41.440 42.059 -0.019 0.000 0.919 276 L HN 0.095 nan 8.230 nan 0.000 0.442 277 G N 0.092 108.840 108.800 -0.087 0.000 2.480 277 G HA2 -0.228 3.764 3.960 0.052 0.000 0.216 277 G HA3 -0.228 3.764 3.960 0.052 0.000 0.216 277 G C 1.588 176.079 174.900 -0.681 0.000 1.200 277 G CA 1.012 45.958 45.100 -0.257 0.000 0.782 277 G HN 0.155 nan 8.290 nan 0.000 0.554 278 V N 1.803 121.512 119.914 -0.343 0.000 2.278 278 V HA -0.235 3.916 4.120 0.052 0.000 0.251 278 V C 2.849 178.775 176.094 -0.280 0.000 1.062 278 V CA 1.591 63.691 62.300 -0.333 0.000 1.038 278 V CB -0.465 31.203 31.823 -0.259 0.000 0.646 278 V HN 0.315 nan 8.190 nan 0.000 0.447 279 I N 0.254 120.748 120.570 -0.127 0.000 2.208 279 I HA -0.227 3.975 4.170 0.052 0.000 0.245 279 I C 2.286 178.300 176.117 -0.172 0.000 1.097 279 I CA 1.815 63.059 61.300 -0.092 0.000 1.363 279 I CB -1.338 36.633 38.000 -0.048 0.000 1.051 279 I HN 0.377 nan 8.210 nan 0.000 0.413 280 D N 0.872 121.113 120.400 -0.265 0.000 2.117 280 D HA -0.096 4.576 4.640 0.052 0.000 0.198 280 D C 2.290 178.410 176.300 -0.299 0.000 0.982 280 D CA 1.467 55.308 54.000 -0.264 0.000 0.828 280 D CB -0.474 40.171 40.800 -0.258 0.000 0.967 280 D HN 0.360 nan 8.370 nan 0.000 0.464 281 G N 1.029 109.514 108.800 -0.526 0.000 2.446 281 G HA2 -0.233 3.759 3.960 0.052 0.000 0.217 281 G HA3 -0.233 3.759 3.960 0.052 0.000 0.217 281 G C 1.807 176.717 174.900 0.016 0.000 1.168 281 G CA 0.429 45.390 45.100 -0.231 0.000 0.771 281 G HN 0.269 nan 8.290 nan 0.000 0.551 282 I N 0.303 120.839 120.570 -0.056 0.000 2.226 282 I HA -0.164 4.038 4.170 0.052 0.000 0.245 282 I C 2.830 178.939 176.117 -0.013 0.000 1.100 282 I CA 1.256 62.564 61.300 0.012 0.000 1.374 282 I CB -0.173 37.821 38.000 -0.010 0.000 1.057 282 I HN 0.117 nan 8.210 nan 0.000 0.413 283 K N 0.689 121.041 120.400 -0.081 0.000 2.103 283 K HA -0.251 4.100 4.320 0.052 0.000 0.207 283 K C 2.184 178.683 176.600 -0.169 0.000 1.048 283 K CA 1.427 57.651 56.287 -0.104 0.000 0.930 283 K CB -0.160 32.274 32.500 -0.111 0.000 0.716 283 K HN 0.225 nan 8.250 nan 0.000 0.444 284 K N 0.228 120.484 120.400 -0.241 0.000 2.026 284 K HA -0.176 4.175 4.320 0.052 0.000 0.208 284 K C 1.983 178.054 176.600 -0.881 0.000 1.048 284 K CA 1.536 57.528 56.287 -0.491 0.000 0.929 284 K CB -0.130 32.080 32.500 -0.483 0.000 0.713 284 K HN 0.109 nan 8.250 nan 0.000 0.439 285 Y N 0.954 120.935 120.300 -0.531 0.000 2.200 285 Y HA -0.142 4.474 4.550 0.110 0.000 0.290 285 Y C 2.128 177.903 175.900 -0.208 0.000 1.137 285 Y CA 1.281 59.116 58.100 -0.443 0.000 1.163 285 Y CB -0.106 38.274 38.460 -0.133 0.000 0.988 285 Y HN 0.027 nan 8.280 nan 0.000 0.518 286 I N -0.331 120.237 120.570 -0.004 0.000 2.248 286 I HA -0.380 3.822 4.170 0.052 0.000 0.248 286 I C 2.517 178.632 176.117 -0.004 0.000 1.107 286 I CA 1.836 63.147 61.300 0.018 0.000 1.373 286 I CB -0.601 37.402 38.000 0.006 0.000 1.055 286 I HN 0.273 nan 8.210 nan 0.000 0.418 287 S N 0.200 115.842 115.700 -0.097 0.000 2.447 287 S HA -0.181 4.320 4.470 0.052 0.000 0.233 287 S C 1.959 176.626 174.600 0.111 0.000 1.006 287 S CA 0.826 59.005 58.200 -0.035 0.000 0.957 287 S CB -0.545 62.604 63.200 -0.085 0.000 0.773 287 S HN 0.391 nan 8.310 nan 0.000 0.507 288 Y N 1.884 122.185 120.300 0.003 0.000 2.373 288 Y HA 0.379 4.908 4.550 -0.036 0.000 0.293 288 Y C 1.208 177.134 175.900 0.042 0.000 1.129 288 Y CA -1.116 56.991 58.100 0.013 0.000 1.226 288 Y CB -0.963 37.511 38.460 0.022 0.000 1.000 288 Y HN 0.257 nan 8.280 nan 0.000 0.549 289 L N 3.605 124.955 121.223 0.211 0.000 2.456 289 L HA 0.112 4.483 4.340 0.052 0.000 0.272 289 L C -1.907 175.032 176.870 0.116 0.000 1.189 289 L CA -1.751 53.183 54.840 0.158 0.000 0.846 289 L CB -0.033 42.111 42.059 0.142 0.000 1.111 289 L HN -0.076 nan 8.230 nan 0.000 0.475 290 P HA 0.295 nan 4.420 nan 0.000 0.276 290 P C -1.174 176.169 177.300 0.071 0.000 1.235 290 P CA -0.242 62.888 63.100 0.051 0.000 0.772 290 P CB 1.422 33.143 31.700 0.036 0.000 0.871 291 A N 3.400 126.245 122.820 0.041 0.000 2.513 291 A HA 0.450 4.801 4.320 0.052 0.000 0.296 291 A C -1.236 176.401 177.584 0.088 0.000 1.052 291 A CA -0.638 51.468 52.037 0.115 0.000 0.714 291 A CB 0.560 19.647 19.000 0.145 0.000 1.279 291 A HN 0.362 nan 8.150 nan 0.000 0.397 292 Y N 1.801 122.167 120.300 0.110 0.000 2.578 292 Y HA 0.079 4.662 4.550 0.055 0.000 0.339 292 Y C 1.320 177.301 175.900 0.135 0.000 1.231 292 Y CA 1.038 59.199 58.100 0.103 0.000 1.461 292 Y CB 0.610 39.205 38.460 0.225 0.000 1.323 292 Y HN 0.745 nan 8.280 nan 0.000 0.590 293 N N 3.363 122.224 118.700 0.268 0.000 2.431 293 N HA -0.021 4.750 4.740 0.052 0.000 0.265 293 N C 0.588 176.295 175.510 0.329 0.000 1.184 293 N CA 0.365 53.562 53.050 0.244 0.000 0.943 293 N CB 0.521 39.115 38.487 0.178 0.000 1.080 293 N HN 0.779 nan 8.380 nan 0.000 0.477 294 L N 2.373 123.775 121.223 0.299 0.000 2.263 294 L HA -0.187 4.185 4.340 0.052 0.000 0.216 294 L C 1.989 179.006 176.870 0.245 0.000 1.111 294 L CA 0.886 55.906 54.840 0.300 0.000 0.773 294 L CB -0.263 41.932 42.059 0.228 0.000 0.906 294 L HN 0.576 nan 8.230 nan 0.000 0.439 295 E N 0.550 120.880 120.200 0.217 0.000 2.147 295 E HA -0.308 4.074 4.350 0.052 0.000 0.199 295 E C 1.912 178.612 176.600 0.167 0.000 1.005 295 E CA 1.531 58.047 56.400 0.193 0.000 0.810 295 E CB -0.382 29.412 29.700 0.158 0.000 0.736 295 E HN 0.430 nan 8.360 nan 0.000 0.460 296 F N -0.725 119.231 119.950 0.009 0.000 2.120 296 F HA -0.192 4.367 4.527 0.054 0.000 0.300 296 F C 1.445 177.031 175.800 -0.357 0.000 1.095 296 F CA 1.612 59.505 58.000 -0.180 0.000 1.249 296 F CB -0.139 38.732 39.000 -0.215 0.000 0.995 296 F HN 0.063 nan 8.300 nan 0.000 0.480 297 F N -0.103 119.917 119.950 0.116 0.000 2.727 297 F HA 0.230 4.788 4.527 0.051 0.000 0.302 297 F C 1.026 176.666 175.800 -0.267 0.000 1.097 297 F CA -0.301 57.628 58.000 -0.117 0.000 1.330 297 F CB -0.162 38.693 39.000 -0.241 0.000 1.084 297 F HN -0.412 nan 8.300 nan 0.000 0.578 298 R N 0.508 121.000 120.500 -0.013 0.000 2.539 298 R HA 0.249 4.620 4.340 0.052 0.000 0.275 298 R C 0.958 177.163 176.300 -0.158 0.000 1.077 298 R CA 0.118 56.151 56.100 -0.111 0.000 1.097 298 R CB 1.380 31.669 30.300 -0.019 0.000 1.018 298 R HN 0.099 nan 8.270 nan 0.000 0.483 299 V N -2.799 116.884 119.914 -0.384 0.000 3.477 299 V HA 0.319 4.470 4.120 0.052 0.000 0.297 299 V C -0.096 175.644 176.094 -0.589 0.000 1.433 299 V CA 0.077 62.166 62.300 -0.352 0.000 1.052 299 V CB 0.397 31.945 31.823 -0.458 0.000 0.895 299 V HN 0.593 nan 8.190 nan 0.000 0.438 300 D N -0.504 119.299 120.400 -0.995 0.000 2.648 300 D HA 0.283 4.954 4.640 0.052 0.000 0.244 300 D C -0.756 175.076 176.300 -0.780 0.000 1.244 300 D CA 0.053 53.512 54.000 -0.901 0.000 0.772 300 D CB 2.381 42.997 40.800 -0.306 0.000 1.379 300 D HN 0.117 nan 8.370 nan 0.000 0.428 301 T N 1.269 115.610 114.554 -0.356 0.000 2.919 301 T HA 0.463 4.845 4.350 0.052 0.000 0.302 301 T C -2.349 172.335 174.700 -0.027 0.000 1.031 301 T CA -0.973 61.110 62.100 -0.028 0.000 1.127 301 T CB 0.696 69.646 68.868 0.136 0.000 0.952 301 T HN 0.045 nan 8.240 nan 0.000 0.540 302 P HA 0.207 nan 4.420 nan 0.000 0.263 302 P C -0.871 176.454 177.300 0.043 0.000 1.195 302 P CA 0.215 63.333 63.100 0.030 0.000 0.762 302 P CB 0.248 31.982 31.700 0.057 0.000 0.799 303 K N 2.182 122.609 120.400 0.046 0.000 2.427 303 K HA 0.661 5.012 4.320 0.052 0.000 0.252 303 K C -0.296 176.342 176.600 0.063 0.000 0.931 303 K CA -0.948 55.371 56.287 0.054 0.000 0.793 303 K CB 2.490 35.021 32.500 0.052 0.000 1.211 303 K HN 0.388 nan 8.250 nan 0.000 0.426 304 A N 3.554 126.409 122.820 0.058 0.000 2.448 304 A HA 0.268 4.620 4.320 0.052 0.000 0.239 304 A C -2.254 175.367 177.584 0.062 0.000 1.080 304 A CA -0.717 51.354 52.037 0.056 0.000 0.779 304 A CB -0.517 18.512 19.000 0.050 0.000 1.026 304 A HN 0.372 nan 8.150 nan 0.000 0.499 305 P HA 0.096 nan 4.420 nan 0.000 0.270 305 P C 0.133 177.468 177.300 0.058 0.000 1.223 305 P CA -0.032 63.108 63.100 0.066 0.000 0.785 305 P CB 0.387 32.115 31.700 0.047 0.000 0.923 306 Q N 0.060 119.898 119.800 0.063 0.000 2.432 306 Q HA 0.076 4.448 4.340 0.052 0.000 0.205 306 Q C -0.268 175.759 176.000 0.046 0.000 0.945 306 Q CA 0.605 56.440 55.803 0.053 0.000 0.924 306 Q CB 0.073 28.843 28.738 0.055 0.000 1.016 306 Q HN 0.310 nan 8.270 nan 0.000 0.503 307 L N 1.686 122.936 121.223 0.045 0.000 2.365 307 L HA 0.446 4.818 4.340 0.052 0.000 0.273 307 L C -2.336 174.553 176.870 0.032 0.000 1.000 307 L CA -2.591 52.272 54.840 0.038 0.000 0.819 307 L CB 1.213 43.295 42.059 0.039 0.000 1.284 307 L HN -0.124 nan 8.230 nan 0.000 0.418 308 P HA 0.120 nan 4.420 nan 0.000 0.271 308 P C 0.179 177.491 177.300 0.020 0.000 1.216 308 P CA -0.285 62.834 63.100 0.032 0.000 0.776 308 P CB 1.060 32.784 31.700 0.041 0.000 0.881 309 A N 3.704 126.531 122.820 0.011 0.000 2.015 309 A HA -0.165 4.186 4.320 0.052 0.000 0.219 309 A C 1.853 179.423 177.584 -0.024 0.000 1.163 309 A CA 1.075 53.097 52.037 -0.026 0.000 0.646 309 A CB -0.845 18.135 19.000 -0.034 0.000 0.806 309 A HN 0.575 nan 8.150 nan 0.000 0.448 310 E N 0.994 121.236 120.200 0.071 0.000 2.171 310 E HA -0.234 4.148 4.350 0.052 0.000 0.197 310 E C 1.004 177.718 176.600 0.190 0.000 0.997 310 E CA 1.366 57.894 56.400 0.213 0.000 0.810 310 E CB -0.635 29.181 29.700 0.194 0.000 0.738 310 E HN 0.571 nan 8.360 nan 0.000 0.467 311 D N 1.149 121.597 120.400 0.081 0.000 2.228 311 D HA -0.134 4.538 4.640 0.052 0.000 0.203 311 D C 2.113 178.419 176.300 0.010 0.000 0.988 311 D CA 0.528 54.561 54.000 0.056 0.000 0.864 311 D CB -0.368 40.452 40.800 0.033 0.000 0.928 311 D HN 0.210 nan 8.370 nan 0.000 0.469 312 L N -0.310 120.864 121.223 -0.082 0.000 2.129 312 L HA -0.230 4.141 4.340 0.052 0.000 0.212 312 L C 2.063 178.819 176.870 -0.190 0.000 1.087 312 L CA 0.984 55.713 54.840 -0.186 0.000 0.757 312 L CB -0.533 41.351 42.059 -0.291 0.000 0.896 312 L HN 0.110 nan 8.230 nan 0.000 0.434 313 Y N -0.781 119.497 120.300 -0.037 0.000 2.483 313 Y HA -0.175 4.406 4.550 0.052 0.000 0.291 313 Y C 2.662 178.543 175.900 -0.032 0.000 1.143 313 Y CA 1.148 59.228 58.100 -0.033 0.000 1.289 313 Y CB -0.258 38.193 38.460 -0.016 0.000 0.983 313 Y HN 0.129 nan 8.280 nan 0.000 0.556 314 S N -1.028 114.735 115.700 0.105 0.000 2.502 314 S HA 0.083 4.584 4.470 0.052 0.000 0.228 314 S C 1.891 176.500 174.600 0.014 0.000 1.061 314 S CA 0.154 58.389 58.200 0.058 0.000 0.935 314 S CB 0.022 63.257 63.200 0.058 0.000 0.809 314 S HN 0.281 nan 8.310 nan 0.000 0.510 315 I N 1.653 122.214 120.570 -0.015 0.000 2.163 315 I HA -0.025 4.176 4.170 0.052 0.000 0.240 315 I C 0.288 176.325 176.117 -0.133 0.000 1.081 315 I CA 1.082 62.363 61.300 -0.031 0.000 1.353 315 I CB -0.122 37.864 38.000 -0.024 0.000 1.054 315 I HN 0.133 nan 8.210 nan 0.000 0.407 316 I N 3.001 123.416 120.570 -0.258 0.000 2.347 316 I HA 0.124 4.326 4.170 0.052 0.000 0.294 316 I C -2.294 173.674 176.117 -0.249 0.000 1.090 316 I CA -1.705 59.309 61.300 -0.478 0.000 1.314 316 I CB 0.139 37.856 38.000 -0.471 0.000 1.423 316 I HN -0.133 nan 8.210 nan 0.000 0.503 317 P HA 0.189 nan 4.420 nan 0.000 0.286 317 P C 0.486 177.768 177.300 -0.030 0.000 1.269 317 P CA -0.486 62.587 63.100 -0.045 0.000 0.787 317 P CB 0.887 32.605 31.700 0.029 0.000 0.920 318 M N 0.808 120.405 119.600 -0.006 0.000 2.394 318 M HA -0.050 4.461 4.480 0.052 0.000 0.264 318 M C 0.640 176.955 176.300 0.026 0.000 1.073 318 M CA 0.950 56.256 55.300 0.010 0.000 1.111 318 M CB -1.182 31.430 32.600 0.020 0.000 1.401 318 M HN 0.371 nan 8.290 nan 0.000 0.448 319 N N 2.219 120.937 118.700 0.029 0.000 2.400 319 N HA -0.027 4.745 4.740 0.052 0.000 0.267 319 N C 0.734 176.274 175.510 0.051 0.000 1.208 319 N CA 0.307 53.379 53.050 0.037 0.000 0.951 319 N CB 0.551 39.059 38.487 0.034 0.000 1.227 319 N HN 0.113 nan 8.380 nan 0.000 0.488 320 Q N 2.632 122.465 119.800 0.055 0.000 2.437 320 Q HA -0.086 4.285 4.340 0.052 0.000 0.210 320 Q C 0.606 176.650 176.000 0.073 0.000 0.972 320 Q CA 0.981 56.827 55.803 0.073 0.000 0.903 320 Q CB 0.131 28.920 28.738 0.085 0.000 0.967 320 Q HN 0.684 nan 8.270 nan 0.000 0.486 321 K N 0.030 120.464 120.400 0.057 0.000 2.365 321 K HA 0.063 4.414 4.320 0.052 0.000 0.197 321 K C 0.642 177.274 176.600 0.055 0.000 1.042 321 K CA 0.073 56.389 56.287 0.049 0.000 0.987 321 K CB 0.405 32.925 32.500 0.034 0.000 0.779 321 K HN -0.009 nan 8.250 nan 0.000 0.484 322 R N 2.151 122.693 120.500 0.069 0.000 2.308 322 R HA 0.189 4.561 4.340 0.052 0.000 0.305 322 R C -2.239 174.135 176.300 0.123 0.000 1.053 322 R CA -1.572 54.576 56.100 0.081 0.000 0.957 322 R CB 0.741 31.089 30.300 0.079 0.000 1.022 322 R HN 0.058 nan 8.270 nan 0.000 0.461 323 P HA 0.220 nan 4.420 nan 0.000 0.289 323 P C -1.293 176.114 177.300 0.178 0.000 1.299 323 P CA -0.094 63.044 63.100 0.063 0.000 0.766 323 P CB 0.555 32.243 31.700 -0.020 0.000 1.226 324 Y N -4.511 115.790 120.300 0.001 0.000 2.662 324 Y HA 0.428 5.010 4.550 0.052 0.000 0.334 324 Y C -1.493 174.408 175.900 0.001 0.000 1.185 324 Y CA -1.326 56.775 58.100 0.001 0.000 1.074 324 Y CB -0.037 38.420 38.460 -0.005 0.000 1.330 324 Y HN 0.094 nan 8.280 nan 0.000 0.458 325 D N 2.190 122.659 120.400 0.115 0.000 2.339 325 D HA 0.124 4.795 4.640 0.052 0.000 0.241 325 D C 0.706 177.063 176.300 0.095 0.000 1.183 325 D CA -0.068 53.962 54.000 0.050 0.000 0.859 325 D CB 1.251 42.120 40.800 0.115 0.000 1.067 325 D HN 0.722 nan 8.370 nan 0.000 0.484 326 I N 4.885 125.388 120.570 -0.113 0.000 2.248 326 I HA -0.284 3.917 4.170 0.052 0.000 0.248 326 I C 1.296 177.348 176.117 -0.108 0.000 1.107 326 I CA 1.583 62.829 61.300 -0.091 0.000 1.373 326 I CB -0.358 37.471 38.000 -0.285 0.000 1.055 326 I HN 0.515 nan 8.210 nan 0.000 0.418 327 Y N 0.784 121.045 120.300 -0.066 0.000 2.241 327 Y HA -0.248 4.334 4.550 0.052 0.000 0.286 327 Y C 2.461 178.336 175.900 -0.041 0.000 1.166 327 Y CA 1.451 59.492 58.100 -0.098 0.000 1.203 327 Y CB -0.380 38.030 38.460 -0.083 0.000 0.977 327 Y HN 0.229 nan 8.280 nan 0.000 0.529 328 E N -0.420 119.870 120.200 0.150 0.000 2.150 328 E HA -0.124 4.258 4.350 0.052 0.000 0.193 328 E C 2.358 178.997 176.600 0.065 0.000 0.985 328 E CA 0.970 57.432 56.400 0.103 0.000 0.814 328 E CB -0.385 29.377 29.700 0.102 0.000 0.752 328 E HN 0.348 nan 8.360 nan 0.000 0.466 329 V N 1.567 121.518 119.914 0.061 0.000 2.283 329 V HA -0.189 3.962 4.120 0.052 0.000 0.243 329 V C 2.417 178.523 176.094 0.020 0.000 1.039 329 V CA 1.255 63.566 62.300 0.018 0.000 1.016 329 V CB -0.435 31.408 31.823 0.034 0.000 0.650 329 V HN 0.175 nan 8.190 nan 0.000 0.449 330 I N 0.882 121.469 120.570 0.028 0.000 2.361 330 I HA -0.214 3.987 4.170 0.052 0.000 0.251 330 I C 2.552 178.777 176.117 0.180 0.000 1.133 330 I CA 1.407 62.773 61.300 0.110 0.000 1.413 330 I CB -0.555 37.334 38.000 -0.186 0.000 1.073 330 I HN 0.288 nan 8.210 nan 0.000 0.424 331 A N 0.649 123.530 122.820 0.103 0.000 2.121 331 A HA -0.096 4.255 4.320 0.052 0.000 0.218 331 A C 2.263 179.900 177.584 0.087 0.000 1.154 331 A CA 1.152 53.258 52.037 0.115 0.000 0.679 331 A CB -0.378 18.677 19.000 0.092 0.000 0.795 331 A HN 0.366 nan 8.150 nan 0.000 0.458 332 R N -1.209 119.316 120.500 0.041 0.000 2.334 332 R HA 0.379 4.750 4.340 0.052 0.000 0.212 332 R C 1.034 177.291 176.300 -0.072 0.000 0.897 332 R CA 0.061 56.157 56.100 -0.005 0.000 1.056 332 R CB 0.155 30.442 30.300 -0.022 0.000 1.046 332 R HN 0.430 nan 8.270 nan 0.000 0.513 333 L N -0.860 120.274 121.223 -0.148 0.000 2.575 333 L HA 0.328 4.699 4.340 0.052 0.000 0.228 333 L C -0.148 176.344 176.870 -0.631 0.000 1.075 333 L CA 0.225 54.792 54.840 -0.455 0.000 0.867 333 L CB 0.401 42.034 42.059 -0.710 0.000 1.097 333 L HN -0.025 nan 8.230 nan 0.000 0.485 334 F N -0.688 119.298 119.950 0.061 0.000 2.579 334 F HA 0.309 4.867 4.527 0.052 0.000 0.324 334 F C 0.100 175.949 175.800 0.081 0.000 1.058 334 F CA -1.319 56.733 58.000 0.086 0.000 0.944 334 F CB 0.903 39.980 39.000 0.128 0.000 1.245 334 F HN -0.229 nan 8.300 nan 0.000 0.477 335 D N 1.402 121.970 120.400 0.280 0.000 2.531 335 D HA -0.010 4.661 4.640 0.052 0.000 0.239 335 D C 0.625 177.018 176.300 0.154 0.000 1.144 335 D CA 1.181 55.281 54.000 0.166 0.000 0.869 335 D CB 0.013 40.889 40.800 0.127 0.000 1.160 335 D HN 0.594 nan 8.370 nan 0.000 0.484 336 N N 1.247 120.015 118.700 0.114 0.000 2.778 336 N HA -0.313 4.459 4.740 0.052 0.000 0.249 336 N C -0.431 175.147 175.510 0.114 0.000 1.069 336 N CA 1.211 54.320 53.050 0.099 0.000 0.831 336 N CB -0.859 37.680 38.487 0.086 0.000 1.142 336 N HN 0.377 nan 8.380 nan 0.000 0.573 337 S N -1.903 113.883 115.700 0.144 0.000 3.473 337 S HA -0.273 4.228 4.470 0.052 0.000 0.339 337 S C -0.032 174.676 174.600 0.180 0.000 1.148 337 S CA 1.418 59.713 58.200 0.158 0.000 0.969 337 S CB -1.201 62.066 63.200 0.111 0.000 0.936 337 S HN 0.637 nan 8.310 nan 0.000 0.530 338 E N -0.312 120.007 120.200 0.198 0.000 2.313 338 E HA 0.687 5.069 4.350 0.052 0.000 0.272 338 E C -0.556 176.228 176.600 0.306 0.000 1.038 338 E CA -0.382 56.138 56.400 0.200 0.000 0.863 338 E CB 0.754 30.541 29.700 0.145 0.000 1.060 338 E HN 0.265 nan 8.360 nan 0.000 0.402 339 F N 0.849 120.838 119.950 0.065 0.000 2.622 339 F HA 0.194 4.752 4.527 0.052 0.000 0.318 339 F C -1.041 174.792 175.800 0.055 0.000 1.135 339 F CA -0.543 57.485 58.000 0.046 0.000 1.015 339 F CB 2.014 41.058 39.000 0.073 0.000 1.275 339 F HN 0.264 nan 8.300 nan 0.000 0.457 340 S N 4.454 119.832 115.700 -0.537 0.000 2.516 340 S HA 0.259 4.761 4.470 0.052 0.000 0.268 340 S C -0.662 173.636 174.600 -0.504 0.000 1.251 340 S CA -0.480 57.525 58.200 -0.324 0.000 1.153 340 S CB 0.028 63.150 63.200 -0.131 0.000 1.009 340 S HN 0.726 nan 8.310 nan 0.000 0.479 341 E N 3.303 123.327 120.200 -0.293 0.000 2.344 341 E HA 0.091 4.472 4.350 0.052 0.000 0.270 341 E C -0.981 175.584 176.600 -0.058 0.000 1.021 341 E CA -0.369 55.941 56.400 -0.150 0.000 0.887 341 E CB 0.447 30.259 29.700 0.186 0.000 0.997 341 E HN 0.652 nan 8.360 nan 0.000 0.429 342 Y N 5.092 125.240 120.300 -0.253 0.000 2.365 342 Y HA 0.138 4.720 4.550 0.053 0.000 0.340 342 Y C -0.138 175.617 175.900 -0.242 0.000 1.016 342 Y CA -0.356 57.623 58.100 -0.202 0.000 1.196 342 Y CB 0.471 38.800 38.460 -0.219 0.000 1.167 342 Y HN 0.669 nan 8.280 nan 0.000 0.509 343 K N 3.154 123.057 120.400 -0.828 0.000 3.148 343 K HA -0.281 4.070 4.320 0.052 0.000 0.267 343 K C -0.291 176.103 176.600 -0.344 0.000 0.996 343 K CA 0.848 56.441 56.287 -1.157 0.000 0.737 343 K CB -0.841 30.734 32.500 -1.541 0.000 1.308 343 K HN 0.609 nan 8.250 nan 0.000 0.470 344 K N 0.699 121.067 120.400 -0.053 0.000 2.491 344 K HA 0.053 4.404 4.320 0.052 0.000 0.279 344 K C 1.298 177.994 176.600 0.160 0.000 1.026 344 K CA 1.682 58.019 56.287 0.083 0.000 1.070 344 K CB 0.260 32.831 32.500 0.118 0.000 0.887 344 K HN 0.469 nan 8.250 nan 0.000 0.481 345 G N 2.877 111.739 108.800 0.103 0.000 2.279 345 G HA2 -0.300 3.691 3.960 0.052 0.000 0.223 345 G HA3 -0.300 3.691 3.960 0.052 0.000 0.223 345 G C -0.562 174.421 174.900 0.139 0.000 1.015 345 G CA 0.198 45.363 45.100 0.108 0.000 0.621 345 G HN 0.658 nan 8.290 nan 0.000 0.506 346 Y N 1.876 122.203 120.300 0.045 0.000 2.313 346 Y HA 0.444 5.026 4.550 0.052 0.000 0.332 346 Y C 1.042 176.927 175.900 -0.024 0.000 1.071 346 Y CA 0.212 58.329 58.100 0.028 0.000 1.169 346 Y CB 1.302 39.749 38.460 -0.021 0.000 1.192 346 Y HN 1.508 nan 8.280 nan 0.000 0.487 347 G N 7.639 116.127 108.800 -0.519 0.000 2.359 347 G HA2 -0.207 3.785 3.960 0.052 0.000 0.298 347 G HA3 -0.207 3.785 3.960 0.052 0.000 0.298 347 G C -1.810 172.966 174.900 -0.206 0.000 1.030 347 G CA -0.071 44.846 45.100 -0.305 0.000 1.149 347 G HN 0.632 nan 8.290 nan 0.000 0.512 348 P HA -0.074 nan 4.420 nan 0.000 0.234 348 P C 1.561 178.725 177.300 -0.226 0.000 1.167 348 P CA 1.330 64.244 63.100 -0.309 0.000 0.763 348 P CB 0.294 31.703 31.700 -0.485 0.000 0.835 349 E N -1.141 118.965 120.200 -0.157 0.000 2.358 349 E HA -0.023 4.359 4.350 0.052 0.000 0.195 349 E C 0.487 177.079 176.600 -0.015 0.000 1.010 349 E CA 0.632 57.031 56.400 -0.002 0.000 0.856 349 E CB -0.191 29.660 29.700 0.252 0.000 0.795 349 E HN 0.189 nan 8.360 nan 0.000 0.504 350 M N 1.179 120.757 119.600 -0.036 0.000 2.535 350 M HA 0.385 4.897 4.480 0.052 0.000 0.314 350 M C -0.853 175.393 176.300 -0.091 0.000 1.153 350 M CA -1.293 53.979 55.300 -0.047 0.000 0.924 350 M CB 2.256 34.856 32.600 0.001 0.000 1.710 350 M HN -0.253 nan 8.290 nan 0.000 0.451 351 V N 2.032 121.864 119.914 -0.137 0.000 2.398 351 V HA 0.656 4.808 4.120 0.052 0.000 0.286 351 V C -0.043 175.973 176.094 -0.130 0.000 1.026 351 V CA -0.494 61.723 62.300 -0.137 0.000 0.868 351 V CB 1.602 33.233 31.823 -0.321 0.000 0.982 351 V HN 0.966 nan 8.190 nan 0.000 0.443 352 T N 1.381 115.826 114.554 -0.182 0.000 2.879 352 T HA 0.884 5.265 4.350 0.052 0.000 0.290 352 T C -0.198 174.069 174.700 -0.722 0.000 0.993 352 T CA -0.322 61.429 62.100 -0.581 0.000 0.975 352 T CB 1.698 70.072 68.868 -0.824 0.000 0.981 352 T HN 1.141 nan 8.240 nan 0.000 0.439 353 G N 1.946 110.308 108.800 -0.730 0.000 2.506 353 G HA2 0.544 4.535 3.960 0.052 0.000 0.292 353 G HA3 0.544 4.535 3.960 0.052 0.000 0.292 353 G C -1.726 172.934 174.900 -0.401 0.000 1.425 353 G CA -1.124 43.557 45.100 -0.698 0.000 0.788 353 G HN 0.870 nan 8.290 nan 0.000 0.490 354 L N 0.505 121.508 121.223 -0.367 0.000 2.312 354 L HA 0.721 5.093 4.340 0.052 0.000 0.281 354 L C 0.721 177.404 176.870 -0.312 0.000 1.070 354 L CA -0.455 54.288 54.840 -0.162 0.000 0.805 354 L CB 1.410 43.468 42.059 -0.001 0.000 1.174 354 L HN 0.850 nan 8.230 nan 0.000 0.434 355 A N 3.594 126.307 122.820 -0.179 0.000 2.524 355 A HA 0.823 5.175 4.320 0.052 0.000 0.286 355 A C -1.301 176.266 177.584 -0.028 0.000 1.203 355 A CA -0.768 51.191 52.037 -0.129 0.000 0.736 355 A CB 1.719 20.465 19.000 -0.422 0.000 1.322 355 A HN 0.653 nan 8.150 nan 0.000 0.424 356 K N -0.095 120.358 120.400 0.088 0.000 2.378 356 K HA 0.644 4.996 4.320 0.052 0.000 0.252 356 K C -1.756 174.991 176.600 0.246 0.000 0.931 356 K CA -0.629 55.723 56.287 0.109 0.000 0.794 356 K CB 2.495 35.027 32.500 0.053 0.000 1.181 356 K HN 0.312 nan 8.250 nan 0.000 0.425 357 V N 3.470 123.497 119.914 0.189 0.000 2.380 357 V HA 0.150 4.301 4.120 0.052 0.000 0.286 357 V C -0.495 175.653 176.094 0.091 0.000 1.015 357 V CA -1.033 61.386 62.300 0.199 0.000 0.834 357 V CB 1.060 33.030 31.823 0.245 0.000 1.009 357 V HN 0.850 nan 8.190 nan 0.000 0.428 358 N N 4.110 122.858 118.700 0.080 0.000 2.714 358 N HA -0.220 4.551 4.740 0.052 0.000 0.252 358 N C 1.243 176.755 175.510 0.004 0.000 1.014 358 N CA 1.736 54.819 53.050 0.056 0.000 0.735 358 N CB -1.069 37.468 38.487 0.084 0.000 0.924 358 N HN 1.519 nan 8.380 nan 0.000 0.540 359 G N -2.277 106.505 108.800 -0.031 0.000 2.199 359 G HA2 -0.319 3.673 3.960 0.052 0.000 0.254 359 G HA3 -0.319 3.673 3.960 0.052 0.000 0.254 359 G C -0.016 174.772 174.900 -0.188 0.000 0.982 359 G CA 0.479 45.503 45.100 -0.127 0.000 0.632 359 G HN 0.438 nan 8.290 nan 0.000 0.529 360 L N 1.024 122.146 121.223 -0.167 0.000 2.309 360 L HA 0.577 4.948 4.340 0.052 0.000 0.282 360 L C 1.020 177.770 176.870 -0.200 0.000 1.036 360 L CA -1.102 53.541 54.840 -0.328 0.000 0.806 360 L CB 1.503 43.273 42.059 -0.482 0.000 1.220 360 L HN 0.006 nan 8.230 nan 0.000 0.429 361 L N 4.208 125.285 121.223 -0.244 0.000 2.462 361 L HA 0.217 4.589 4.340 0.052 0.000 0.272 361 L C 0.016 176.930 176.870 0.073 0.000 1.166 361 L CA -0.089 54.696 54.840 -0.092 0.000 0.880 361 L CB 0.601 42.567 42.059 -0.154 0.000 1.142 361 L HN 0.444 nan 8.230 nan 0.000 0.473 362 V N 0.426 120.374 119.914 0.057 0.000 2.962 362 V HA 0.880 5.031 4.120 0.052 0.000 0.313 362 V C 0.086 176.180 176.094 0.000 0.000 1.099 362 V CA -0.642 61.706 62.300 0.080 0.000 0.971 362 V CB 1.727 33.657 31.823 0.178 0.000 1.028 362 V HN 0.697 nan 8.190 nan 0.000 0.430 363 G N 1.612 110.405 108.800 -0.012 0.000 2.322 363 G HA2 0.586 4.577 3.960 0.052 0.000 0.309 363 G HA3 0.586 4.577 3.960 0.052 0.000 0.309 363 G C -0.840 174.091 174.900 0.052 0.000 1.121 363 G CA -0.540 44.594 45.100 0.058 0.000 0.886 363 G HN 1.024 nan 8.290 nan 0.000 0.447 364 V N 3.776 123.745 119.914 0.091 0.000 2.459 364 V HA 0.496 4.647 4.120 0.052 0.000 0.295 364 V C -0.066 175.979 176.094 -0.081 0.000 1.029 364 V CA -0.570 61.720 62.300 -0.016 0.000 0.874 364 V CB 1.489 33.301 31.823 -0.018 0.000 0.985 364 V HN 0.618 nan 8.190 nan 0.000 0.438 365 I N 4.003 124.449 120.570 -0.208 0.000 2.478 365 I HA 0.806 5.007 4.170 0.052 0.000 0.287 365 I C -0.137 175.935 176.117 -0.074 0.000 1.042 365 I CA -0.489 60.662 61.300 -0.249 0.000 1.067 365 I CB 1.889 39.522 38.000 -0.612 0.000 1.233 365 I HN 0.708 nan 8.210 nan 0.000 0.431 366 A N 5.683 128.466 122.820 -0.063 0.000 2.520 366 A HA 0.553 4.904 4.320 0.052 0.000 0.298 366 A C -0.936 176.610 177.584 -0.064 0.000 1.051 366 A CA -0.820 51.193 52.037 -0.040 0.000 0.690 366 A CB 1.360 20.301 19.000 -0.098 0.000 1.281 366 A HN 0.683 nan 8.150 nan 0.000 0.402 367 N N 0.726 119.407 118.700 -0.031 0.000 2.492 367 N HA 0.248 5.019 4.740 0.052 0.000 0.262 367 N C -0.372 175.050 175.510 -0.148 0.000 1.202 367 N CA 0.173 53.188 53.050 -0.058 0.000 0.926 367 N CB 1.373 39.841 38.487 -0.031 0.000 1.078 367 N HN 0.371 nan 8.380 nan 0.000 0.454 368 V N 2.734 122.556 119.914 -0.152 0.000 2.509 368 V HA 0.129 4.280 4.120 0.052 0.000 0.284 368 V C 0.417 176.391 176.094 -0.201 0.000 1.047 368 V CA -0.547 61.628 62.300 -0.208 0.000 0.952 368 V CB 1.503 33.230 31.823 -0.161 0.000 0.988 368 V HN 0.522 nan 8.190 nan 0.000 0.469 369 Q N 2.040 121.658 119.800 -0.304 0.000 2.204 369 Q HA 0.775 5.147 4.340 0.052 0.000 0.254 369 Q C 0.397 176.296 176.000 -0.167 0.000 0.981 369 Q CA 0.272 55.910 55.803 -0.275 0.000 0.897 369 Q CB 1.857 30.289 28.738 -0.510 0.000 1.273 369 Q HN 1.151 nan 8.270 nan 0.000 0.464 370 G N -0.362 108.378 108.800 -0.100 0.000 2.603 370 G HA2 -0.140 3.851 3.960 0.052 0.000 0.686 370 G HA3 -0.140 3.851 3.960 0.052 0.000 0.686 370 G C -1.240 173.642 174.900 -0.030 0.000 1.286 370 G CA -0.965 44.102 45.100 -0.055 0.000 0.871 370 G HN 0.353 nan 8.290 nan 0.000 0.568 371 L N -0.418 120.793 121.223 -0.020 0.000 2.397 371 L HA 0.599 4.971 4.340 0.052 0.000 0.271 371 L C 0.655 177.507 176.870 -0.031 0.000 1.148 371 L CA -0.273 54.560 54.840 -0.012 0.000 0.825 371 L CB 0.894 42.949 42.059 -0.007 0.000 1.117 371 L HN 0.461 nan 8.230 nan 0.000 0.456 372 L N 3.778 124.981 121.223 -0.033 0.000 2.337 372 L HA 0.381 4.753 4.340 0.052 0.000 0.269 372 L C -0.089 176.755 176.870 -0.043 0.000 1.018 372 L CA -0.558 54.238 54.840 -0.074 0.000 0.876 372 L CB 1.231 43.209 42.059 -0.135 0.000 1.236 372 L HN 0.556 nan 8.230 nan 0.000 0.436 373 M N 3.643 123.217 119.600 -0.042 0.000 2.251 373 M HA 0.046 4.557 4.480 0.052 0.000 0.343 373 M C 0.752 177.045 176.300 -0.011 0.000 1.245 373 M CA 0.547 55.831 55.300 -0.026 0.000 1.061 373 M CB -0.448 32.136 32.600 -0.026 0.000 1.723 373 M HN 0.608 nan 8.290 nan 0.000 0.449 374 N N 3.288 121.982 118.700 -0.011 0.000 2.727 374 N HA -0.252 4.519 4.740 0.052 0.000 0.251 374 N C -2.218 173.312 175.510 0.034 0.000 1.040 374 N CA 1.095 54.140 53.050 -0.008 0.000 0.712 374 N CB -1.233 37.251 38.487 -0.006 0.000 0.912 374 N HN 0.720 nan 8.380 nan 0.000 0.545 375 Y N -0.961 119.213 120.300 -0.209 0.000 2.604 375 Y HA 0.523 5.104 4.550 0.052 0.000 0.331 375 Y C -2.696 172.928 175.900 -0.459 0.000 1.158 375 Y CA -1.458 56.451 58.100 -0.318 0.000 1.056 375 Y CB 1.630 39.905 38.460 -0.309 0.000 1.330 375 Y HN 0.007 nan 8.280 nan 0.000 0.457 376 P HA 0.083 nan 4.420 nan 0.000 0.276 376 P C -0.011 176.689 177.300 -1.000 0.000 1.252 376 P CA 0.097 62.095 63.100 -1.837 0.000 0.802 376 P CB 0.981 31.563 31.700 -1.863 0.000 1.035 377 E N 1.856 121.640 120.200 -0.693 0.000 2.333 377 E HA -0.198 4.183 4.350 0.052 0.000 0.198 377 E C 1.046 177.545 176.600 -0.168 0.000 1.007 377 E CA 1.553 57.798 56.400 -0.258 0.000 0.845 377 E CB -1.175 28.493 29.700 -0.053 0.000 0.766 377 E HN 0.657 nan 8.360 nan 0.000 0.507 378 Y N 0.300 120.511 120.300 -0.148 0.000 2.466 378 Y HA 0.474 5.055 4.550 0.052 0.000 0.272 378 Y C 0.284 176.143 175.900 -0.070 0.000 1.169 378 Y CA -0.775 57.277 58.100 -0.080 0.000 1.285 378 Y CB 0.046 38.472 38.460 -0.057 0.000 1.078 378 Y HN -0.252 nan 8.280 nan 0.000 0.523 379 K N 1.423 121.663 120.400 -0.266 0.000 2.316 379 K HA 0.288 4.640 4.320 0.052 0.000 0.251 379 K C -0.564 175.962 176.600 -0.123 0.000 0.934 379 K CA -0.910 55.283 56.287 -0.157 0.000 0.802 379 K CB 1.613 33.972 32.500 -0.234 0.000 1.171 379 K HN 0.012 nan 8.250 nan 0.000 0.426 380 Q N 1.606 121.371 119.800 -0.059 0.000 2.288 380 Q HA 0.100 4.471 4.340 0.052 0.000 0.254 380 Q C -0.539 175.430 176.000 -0.052 0.000 0.932 380 Q CA 0.025 55.801 55.803 -0.046 0.000 0.902 380 Q CB 0.563 29.288 28.738 -0.020 0.000 1.203 380 Q HN 0.622 nan 8.270 nan 0.000 0.415 381 N N 0.475 119.146 118.700 -0.048 0.000 2.669 381 N HA -0.185 4.586 4.740 0.052 0.000 0.266 381 N C -0.975 174.505 175.510 -0.051 0.000 1.024 381 N CA 0.616 53.641 53.050 -0.041 0.000 0.766 381 N CB -0.410 38.061 38.487 -0.026 0.000 0.898 381 N HN 0.397 nan 8.380 nan 0.000 0.548 382 S N -0.163 115.491 115.700 -0.077 0.000 2.566 382 S HA 0.749 5.251 4.470 0.052 0.000 0.298 382 S C -0.529 174.020 174.600 -0.084 0.000 1.083 382 S CA -0.688 57.456 58.200 -0.094 0.000 0.978 382 S CB 1.588 64.689 63.200 -0.165 0.000 1.073 382 S HN 0.093 nan 8.310 nan 0.000 0.491 383 V N 2.943 122.818 119.914 -0.066 0.000 2.444 383 V HA 0.598 4.750 4.120 0.052 0.000 0.294 383 V C 0.833 176.900 176.094 -0.046 0.000 1.022 383 V CA -0.613 61.660 62.300 -0.045 0.000 0.850 383 V CB 1.237 33.048 31.823 -0.019 0.000 0.992 383 V HN 0.996 nan 8.190 nan 0.000 0.426 384 G N 5.208 113.969 108.800 -0.065 0.000 2.403 384 G HA2 0.508 4.500 3.960 0.052 0.000 0.259 384 G HA3 0.508 4.500 3.960 0.052 0.000 0.259 384 G C -0.349 174.602 174.900 0.085 0.000 1.244 384 G CA -0.438 44.619 45.100 -0.072 0.000 0.849 384 G HN 0.495 nan 8.290 nan 0.000 0.532 385 I N 2.256 122.969 120.570 0.238 0.000 2.312 385 I HA 0.231 4.433 4.170 0.052 0.000 0.291 385 I C 1.297 177.528 176.117 0.191 0.000 1.031 385 I CA -0.844 60.559 61.300 0.172 0.000 1.293 385 I CB 0.319 38.405 38.000 0.144 0.000 1.403 385 I HN 0.489 nan 8.210 nan 0.000 0.484 386 G N 3.720 112.571 108.800 0.084 0.000 2.414 386 G HA2 0.364 4.355 3.960 0.052 0.000 0.236 386 G HA3 0.364 4.355 3.960 0.052 0.000 0.236 386 G C 0.939 175.852 174.900 0.021 0.000 1.293 386 G CA 0.390 45.511 45.100 0.035 0.000 0.869 386 G HN 1.195 nan 8.290 nan 0.000 0.556 387 G N 0.746 109.548 108.800 0.004 0.000 2.234 387 G HA2 -0.236 3.756 3.960 0.052 0.000 0.235 387 G HA3 -0.236 3.756 3.960 0.052 0.000 0.235 387 G C 0.584 175.477 174.900 -0.012 0.000 0.997 387 G CA 0.674 45.768 45.100 -0.009 0.000 0.623 387 G HN 0.808 nan 8.290 nan 0.000 0.514 388 K N -0.122 120.279 120.400 0.002 0.000 2.132 388 K HA 0.781 5.133 4.320 0.052 0.000 0.241 388 K C -0.105 176.371 176.600 -0.208 0.000 1.000 388 K CA -0.636 55.571 56.287 -0.133 0.000 0.911 388 K CB 1.242 33.614 32.500 -0.214 0.000 1.093 388 K HN 0.163 nan 8.250 nan 0.000 0.460 389 L N 2.100 123.095 121.223 -0.380 0.000 2.341 389 L HA 0.469 4.841 4.340 0.052 0.000 0.278 389 L C -0.960 175.654 176.870 -0.426 0.000 1.005 389 L CA -0.847 53.848 54.840 -0.242 0.000 0.818 389 L CB 0.679 42.687 42.059 -0.086 0.000 1.259 389 L HN 0.565 nan 8.230 nan 0.000 0.418 390 Y N 0.295 120.669 120.300 0.124 0.000 2.753 390 Y HA 0.419 5.001 4.550 0.052 0.000 0.324 390 Y C 1.186 177.165 175.900 0.132 0.000 1.147 390 Y CA -0.891 57.303 58.100 0.156 0.000 1.173 390 Y CB 0.971 39.507 38.460 0.126 0.000 1.361 390 Y HN 0.426 nan 8.280 nan 0.000 0.545 391 R N 0.137 120.849 120.500 0.353 0.000 2.080 391 R HA -0.201 4.170 4.340 0.052 0.000 0.236 391 R C 1.517 177.902 176.300 0.141 0.000 1.137 391 R CA 2.436 58.649 56.100 0.187 0.000 0.943 391 R CB -0.201 30.203 30.300 0.172 0.000 0.846 391 R HN 0.833 nan 8.270 nan 0.000 0.431 392 Q N -0.863 118.984 119.800 0.079 0.000 2.079 392 Q HA -0.060 4.312 4.340 0.052 0.000 0.200 392 Q C 2.173 178.075 176.000 -0.164 0.000 0.974 392 Q CA 1.283 56.927 55.803 -0.266 0.000 0.840 392 Q CB -0.212 28.137 28.738 -0.649 0.000 0.898 392 Q HN 0.561 nan 8.270 nan 0.000 0.430 393 G N 1.490 110.306 108.800 0.027 0.000 2.491 393 G HA2 -0.265 3.726 3.960 0.052 0.000 0.218 393 G HA3 -0.265 3.726 3.960 0.052 0.000 0.218 393 G C 1.439 176.410 174.900 0.118 0.000 1.180 393 G CA 0.851 45.997 45.100 0.077 0.000 0.774 393 G HN 0.161 nan 8.290 nan 0.000 0.562 394 L N 0.090 121.391 121.223 0.131 0.000 2.017 394 L HA 0.006 4.377 4.340 0.052 0.000 0.208 394 L C 2.887 179.858 176.870 0.168 0.000 1.073 394 L CA 0.748 55.671 54.840 0.138 0.000 0.745 394 L CB -0.327 41.795 42.059 0.104 0.000 0.894 394 L HN 0.198 nan 8.230 nan 0.000 0.432 395 I N -0.273 120.409 120.570 0.185 0.000 2.226 395 I HA -0.320 3.882 4.170 0.052 0.000 0.245 395 I C 2.687 178.985 176.117 0.301 0.000 1.100 395 I CA 1.331 62.774 61.300 0.238 0.000 1.374 395 I CB -0.321 37.853 38.000 0.291 0.000 1.057 395 I HN 0.264 nan 8.210 nan 0.000 0.413 396 K N 1.262 121.870 120.400 0.348 0.000 2.009 396 K HA -0.205 4.147 4.320 0.052 0.000 0.210 396 K C 2.258 179.058 176.600 0.334 0.000 1.049 396 K CA 1.652 58.179 56.287 0.399 0.000 0.929 396 K CB -0.087 32.603 32.500 0.317 0.000 0.714 396 K HN 0.159 nan 8.250 nan 0.000 0.440 397 M N 0.918 120.666 119.600 0.247 0.000 2.080 397 M HA -0.221 4.290 4.480 0.052 0.000 0.260 397 M C 2.050 178.499 176.300 0.249 0.000 1.068 397 M CA 1.556 57.002 55.300 0.244 0.000 1.109 397 M CB -0.638 32.118 32.600 0.259 0.000 1.342 397 M HN 0.260 nan 8.290 nan 0.000 0.405 398 N N 0.498 119.332 118.700 0.224 0.000 2.037 398 N HA -0.209 4.562 4.740 0.052 0.000 0.196 398 N C 1.553 177.150 175.510 0.145 0.000 1.034 398 N CA 1.856 55.016 53.050 0.184 0.000 0.861 398 N CB -0.331 38.255 38.487 0.165 0.000 1.039 398 N HN 0.507 nan 8.380 nan 0.000 0.427 399 E N -0.233 120.070 120.200 0.171 0.000 2.051 399 E HA -0.169 4.213 4.350 0.052 0.000 0.192 399 E C 1.815 178.400 176.600 -0.024 0.000 0.991 399 E CA 0.760 57.232 56.400 0.120 0.000 0.799 399 E CB -0.253 29.595 29.700 0.248 0.000 0.748 399 E HN 0.279 nan 8.360 nan 0.000 0.449 400 F N 1.270 121.096 119.950 -0.206 0.000 2.134 400 F HA -0.188 4.370 4.527 0.052 0.000 0.299 400 F C 2.092 177.735 175.800 -0.262 0.000 1.097 400 F CA 0.936 58.677 58.000 -0.432 0.000 1.264 400 F CB -0.182 38.610 39.000 -0.346 0.000 1.001 400 F HN -0.203 nan 8.300 nan 0.000 0.479 401 V N -0.636 119.195 119.914 -0.139 0.000 2.358 401 V HA -0.287 3.864 4.120 0.052 0.000 0.246 401 V C 2.304 178.295 176.094 -0.172 0.000 1.047 401 V CA 2.347 64.558 62.300 -0.149 0.000 1.035 401 V CB -1.048 30.833 31.823 0.096 0.000 0.658 401 V HN 0.370 nan 8.190 nan 0.000 0.452 402 T N 0.234 114.724 114.554 -0.107 0.000 2.777 402 T HA -0.068 4.314 4.350 0.052 0.000 0.266 402 T C 1.889 176.499 174.700 -0.151 0.000 1.040 402 T CA 1.309 63.360 62.100 -0.082 0.000 1.141 402 T CB -0.219 68.641 68.868 -0.013 0.000 0.868 402 T HN 0.269 nan 8.240 nan 0.000 0.444 403 L N 0.305 121.385 121.223 -0.238 0.000 2.027 403 L HA -0.106 4.265 4.340 0.052 0.000 0.206 403 L C 2.836 179.510 176.870 -0.327 0.000 1.074 403 L CA 1.018 55.691 54.840 -0.278 0.000 0.745 403 L CB -0.569 41.272 42.059 -0.363 0.000 0.898 403 L HN 0.370 nan 8.230 nan 0.000 0.433 404 C N -0.543 118.465 119.300 -0.488 0.000 2.440 404 C HA -0.091 4.401 4.460 0.052 0.000 0.278 404 C C 3.103 177.934 174.990 -0.266 0.000 1.295 404 C CA 0.509 59.260 59.018 -0.445 0.000 1.738 404 C CB -0.985 26.376 27.740 -0.632 0.000 1.987 404 C HN 0.610 nan 8.230 nan 0.000 0.492 405 A N 0.731 123.422 122.820 -0.216 0.000 1.865 405 A HA -0.242 4.110 4.320 0.052 0.000 0.217 405 A C 2.311 179.820 177.584 -0.125 0.000 1.191 405 A CA 1.875 53.826 52.037 -0.144 0.000 0.623 405 A CB -0.743 18.193 19.000 -0.106 0.000 0.826 405 A HN 0.619 nan 8.150 nan 0.000 0.444 406 R N -0.416 120.013 120.500 -0.118 0.000 2.096 406 R HA -0.207 4.164 4.340 0.052 0.000 0.240 406 R C 0.805 177.048 176.300 -0.096 0.000 1.139 406 R CA 2.099 58.143 56.100 -0.094 0.000 0.952 406 R CB -0.432 29.817 30.300 -0.086 0.000 0.854 406 R HN 0.436 nan 8.270 nan 0.000 0.436 407 D N -0.049 120.279 120.400 -0.120 0.000 2.349 407 D HA -0.010 4.661 4.640 0.052 0.000 0.224 407 D C 0.058 176.298 176.300 -0.100 0.000 1.029 407 D CA 0.303 54.240 54.000 -0.104 0.000 0.879 407 D CB 0.087 40.818 40.800 -0.116 0.000 0.906 407 D HN 0.081 nan 8.370 nan 0.000 0.528 408 R N -0.466 119.959 120.500 -0.125 0.000 3.531 408 R HA -0.154 4.218 4.340 0.052 0.000 0.280 408 R C -0.724 175.467 176.300 -0.183 0.000 1.130 408 R CA 0.252 56.261 56.100 -0.152 0.000 0.757 408 R CB -2.452 27.769 30.300 -0.132 0.000 1.218 408 R HN 0.265 nan 8.270 nan 0.000 0.454 409 I N 1.124 121.593 120.570 -0.167 0.000 2.330 409 I HA 0.306 4.507 4.170 0.052 0.000 0.289 409 I C -1.865 174.160 176.117 -0.153 0.000 1.001 409 I CA -2.400 58.818 61.300 -0.136 0.000 1.193 409 I CB 1.573 39.494 38.000 -0.132 0.000 1.345 409 I HN -0.161 nan 8.210 nan 0.000 0.461 410 P HA 0.158 nan 4.420 nan 0.000 0.269 410 P C -0.888 176.434 177.300 0.036 0.000 1.209 410 P CA -0.049 63.029 63.100 -0.036 0.000 0.776 410 P CB 0.555 32.235 31.700 -0.034 0.000 0.876 411 L N 3.401 124.653 121.223 0.049 0.000 2.307 411 L HA 0.500 4.872 4.340 0.052 0.000 0.284 411 L C 0.133 176.976 176.870 -0.046 0.000 1.023 411 L CA -0.497 54.297 54.840 -0.077 0.000 0.810 411 L CB 0.920 42.879 42.059 -0.167 0.000 1.231 411 L HN 0.218 nan 8.230 nan 0.000 0.423 412 I N 1.641 122.148 120.570 -0.105 0.000 2.389 412 I HA 0.253 4.455 4.170 0.052 0.000 0.288 412 I C -1.177 174.892 176.117 -0.080 0.000 0.999 412 I CA -0.328 60.953 61.300 -0.033 0.000 1.129 412 I CB 1.288 39.361 38.000 0.121 0.000 1.288 412 I HN 0.473 nan 8.210 nan 0.000 0.444 413 W N 7.189 128.474 121.300 -0.025 0.000 2.391 413 W HA 0.535 5.226 4.660 0.052 0.000 0.311 413 W C -0.670 175.847 176.519 -0.002 0.000 1.087 413 W CA -0.477 56.867 57.345 -0.001 0.000 1.209 413 W CB 0.755 30.200 29.460 -0.025 0.000 1.273 413 W HN 0.172 nan 8.180 nan 0.000 0.482 414 L N 4.277 125.621 121.223 0.200 0.000 2.264 414 L HA 0.354 4.725 4.340 0.052 0.000 0.287 414 L C 0.168 177.111 176.870 0.121 0.000 1.039 414 L CA -0.695 54.221 54.840 0.126 0.000 0.829 414 L CB 0.404 42.515 42.059 0.086 0.000 1.211 414 L HN 0.370 nan 8.230 nan 0.000 0.427 415 Q N 2.839 122.698 119.800 0.099 0.000 2.274 415 Q HA 0.267 4.638 4.340 0.052 0.000 0.256 415 Q C -0.875 175.131 176.000 0.010 0.000 0.927 415 Q CA -0.233 55.606 55.803 0.059 0.000 0.939 415 Q CB 2.072 30.834 28.738 0.041 0.000 1.201 415 Q HN 0.354 nan 8.270 nan 0.000 0.426 416 D N 2.083 122.489 120.400 0.011 0.000 2.472 416 D HA 0.174 4.845 4.640 0.052 0.000 0.248 416 D C -1.601 174.686 176.300 -0.021 0.000 1.271 416 D CA 0.016 54.017 54.000 0.003 0.000 0.888 416 D CB 1.099 41.963 40.800 0.107 0.000 1.337 416 D HN 0.393 nan 8.370 nan 0.000 0.526 417 T N 0.151 114.665 114.554 -0.066 0.000 2.900 417 T HA 0.546 4.928 4.350 0.052 0.000 0.295 417 T C 0.637 175.295 174.700 -0.071 0.000 1.044 417 T CA -0.353 61.711 62.100 -0.060 0.000 0.995 417 T CB 1.361 70.195 68.868 -0.056 0.000 1.072 417 T HN 0.174 nan 8.240 nan 0.000 0.473 418 T N -0.073 114.456 114.554 -0.042 0.000 3.145 418 T HA 0.617 4.998 4.350 0.052 0.000 0.281 418 T C 0.855 175.533 174.700 -0.038 0.000 1.003 418 T CA 0.316 62.406 62.100 -0.016 0.000 0.901 418 T CB -0.245 68.636 68.868 0.021 0.000 1.112 418 T HN 1.433 nan 8.240 nan 0.000 0.535 419 G N 1.214 109.970 108.800 -0.072 0.000 2.497 419 G HA2 0.100 4.092 3.960 0.052 0.000 0.686 419 G HA3 0.100 4.092 3.960 0.052 0.000 0.686 419 G C -0.916 173.906 174.900 -0.131 0.000 1.288 419 G CA -0.924 44.121 45.100 -0.092 0.000 0.899 419 G HN 0.467 nan 8.290 nan 0.000 0.608 420 I N 0.621 121.115 120.570 -0.127 0.000 2.638 420 I HA 0.187 4.388 4.170 0.052 0.000 0.286 420 I C 0.832 176.841 176.117 -0.179 0.000 1.088 420 I CA -0.178 61.023 61.300 -0.165 0.000 1.397 420 I CB 0.839 38.779 38.000 -0.100 0.000 1.414 420 I HN 0.613 nan 8.210 nan 0.000 0.566 421 D N 4.308 124.544 120.400 -0.273 0.000 2.488 421 D HA 0.182 4.853 4.640 0.052 0.000 0.238 421 D C -0.449 175.834 176.300 -0.029 0.000 1.138 421 D CA 0.022 53.934 54.000 -0.147 0.000 0.873 421 D CB 0.822 41.585 40.800 -0.062 0.000 1.183 421 D HN 0.262 nan 8.370 nan 0.000 0.458 422 V N 0.438 120.357 119.914 0.009 0.000 3.093 422 V HA 1.020 5.172 4.120 0.052 0.000 0.320 422 V C 0.460 176.577 176.094 0.039 0.000 1.093 422 V CA -0.035 62.272 62.300 0.012 0.000 1.016 422 V CB 0.951 32.776 31.823 0.003 0.000 1.096 422 V HN 0.964 nan 8.190 nan 0.000 0.452 423 G N 1.033 109.846 108.800 0.023 0.000 2.629 423 G HA2 -0.092 3.900 3.960 0.052 0.000 0.686 423 G HA3 -0.092 3.900 3.960 0.052 0.000 0.686 423 G C -0.311 174.600 174.900 0.018 0.000 1.232 423 G CA 0.073 45.191 45.100 0.030 0.000 0.803 423 G HN 0.902 nan 8.290 nan 0.000 0.638 424 D N 0.142 120.550 120.400 0.013 0.000 2.218 424 D HA -0.045 4.626 4.640 0.052 0.000 0.204 424 D C 2.244 178.541 176.300 -0.006 0.000 0.976 424 D CA 1.585 55.584 54.000 -0.001 0.000 0.853 424 D CB 0.119 40.921 40.800 0.003 0.000 0.939 424 D HN 0.699 nan 8.370 nan 0.000 0.481 425 E N 0.382 120.602 120.200 0.034 0.000 2.051 425 E HA -0.139 4.243 4.350 0.052 0.000 0.192 425 E C 2.114 178.668 176.600 -0.077 0.000 0.991 425 E CA 1.072 57.509 56.400 0.063 0.000 0.799 425 E CB -0.039 29.773 29.700 0.188 0.000 0.748 425 E HN 0.196 nan 8.360 nan 0.000 0.449 426 A N 1.504 124.302 122.820 -0.037 0.000 1.902 426 A HA -0.223 4.128 4.320 0.052 0.000 0.217 426 A C 1.986 179.422 177.584 -0.247 0.000 1.181 426 A CA 1.330 53.232 52.037 -0.225 0.000 0.623 426 A CB -0.333 18.677 19.000 0.016 0.000 0.818 426 A HN 0.090 nan 8.150 nan 0.000 0.443 427 E N 0.298 120.423 120.200 -0.124 0.000 2.077 427 E HA -0.172 4.209 4.350 0.052 0.000 0.193 427 E C 1.901 178.432 176.600 -0.116 0.000 0.989 427 E CA 1.309 57.650 56.400 -0.098 0.000 0.800 427 E CB -0.357 29.311 29.700 -0.053 0.000 0.746 427 E HN 0.655 nan 8.360 nan 0.000 0.452 428 K N 0.491 120.820 120.400 -0.119 0.000 2.209 428 K HA -0.022 4.330 4.320 0.052 0.000 0.204 428 K C 1.809 178.313 176.600 -0.159 0.000 1.048 428 K CA 0.916 57.139 56.287 -0.106 0.000 0.940 428 K CB -0.021 32.438 32.500 -0.068 0.000 0.729 428 K HN 0.006 nan 8.250 nan 0.000 0.451 429 A N 0.949 123.582 122.820 -0.311 0.000 2.252 429 A HA -0.056 4.296 4.320 0.052 0.000 0.207 429 A C 0.051 177.500 177.584 -0.225 0.000 1.194 429 A CA 0.516 52.319 52.037 -0.390 0.000 0.809 429 A CB -0.292 18.093 19.000 -1.025 0.000 0.814 429 A HN 0.410 nan 8.150 nan 0.000 0.482 430 E N -2.971 117.135 120.200 -0.156 0.000 3.763 430 E HA -0.235 4.146 4.350 0.052 0.000 0.319 430 E C 0.581 177.137 176.600 -0.073 0.000 0.804 430 E CA 0.534 56.883 56.400 -0.086 0.000 1.196 430 E CB -1.869 27.803 29.700 -0.048 0.000 1.607 430 E HN 0.464 nan 8.360 nan 0.000 0.431 431 L N 0.238 121.398 121.223 -0.106 0.000 2.043 431 L HA -0.180 4.192 4.340 0.052 0.000 0.212 431 L C 2.265 179.113 176.870 -0.037 0.000 1.075 431 L CA 2.090 56.888 54.840 -0.070 0.000 0.752 431 L CB -0.539 41.466 42.059 -0.090 0.000 0.891 431 L HN 0.336 nan 8.230 nan 0.000 0.432 432 L N -0.516 120.684 121.223 -0.038 0.000 2.017 432 L HA -0.086 4.286 4.340 0.052 0.000 0.208 432 L C 2.363 179.228 176.870 -0.008 0.000 1.073 432 L CA 2.169 56.998 54.840 -0.019 0.000 0.745 432 L CB -1.367 40.681 42.059 -0.019 0.000 0.894 432 L HN 0.266 nan 8.230 nan 0.000 0.432 433 G N -0.878 107.913 108.800 -0.015 0.000 2.432 433 G HA2 -0.202 3.789 3.960 0.052 0.000 0.219 433 G HA3 -0.202 3.789 3.960 0.052 0.000 0.219 433 G C 1.587 176.490 174.900 0.005 0.000 1.135 433 G CA 0.985 46.079 45.100 -0.010 0.000 0.767 433 G HN 0.429 nan 8.290 nan 0.000 0.550 434 L N 0.530 121.759 121.223 0.010 0.000 2.179 434 L HA 0.109 4.480 4.340 0.052 0.000 0.208 434 L C 3.124 180.024 176.870 0.049 0.000 1.096 434 L CA 0.750 55.611 54.840 0.035 0.000 0.779 434 L CB -0.525 41.558 42.059 0.041 0.000 0.922 434 L HN 0.307 nan 8.230 nan 0.000 0.443 435 G N -0.523 108.296 108.800 0.033 0.000 2.421 435 G HA2 -0.329 3.662 3.960 0.052 0.000 0.216 435 G HA3 -0.329 3.662 3.960 0.052 0.000 0.216 435 G C 1.509 176.436 174.900 0.045 0.000 1.171 435 G CA 0.641 45.762 45.100 0.036 0.000 0.775 435 G HN 0.251 nan 8.290 nan 0.000 0.543 436 Q N 0.938 120.763 119.800 0.040 0.000 2.124 436 Q HA -0.024 4.348 4.340 0.052 0.000 0.202 436 Q C 2.672 178.721 176.000 0.081 0.000 0.977 436 Q CA 1.792 57.626 55.803 0.051 0.000 0.850 436 Q CB -0.522 28.237 28.738 0.036 0.000 0.901 436 Q HN 0.363 nan 8.270 nan 0.000 0.429 437 S N 0.023 115.764 115.700 0.068 0.000 2.400 437 S HA -0.135 4.367 4.470 0.052 0.000 0.232 437 S C 1.548 176.238 174.600 0.150 0.000 1.025 437 S CA 1.127 59.380 58.200 0.090 0.000 0.993 437 S CB -0.365 62.867 63.200 0.054 0.000 0.808 437 S HN 0.421 nan 8.310 nan 0.000 0.478 438 L N 1.741 123.038 121.223 0.122 0.000 2.072 438 L HA 0.119 4.490 4.340 0.052 0.000 0.205 438 L C 1.847 178.780 176.870 0.103 0.000 1.079 438 L CA 1.398 56.319 54.840 0.136 0.000 0.752 438 L CB -0.617 41.522 42.059 0.133 0.000 0.906 438 L HN 0.264 nan 8.230 nan 0.000 0.436 439 I N -1.495 119.115 120.570 0.068 0.000 2.163 439 I HA -0.387 3.814 4.170 0.052 0.000 0.243 439 I C 2.381 178.529 176.117 0.052 0.000 1.085 439 I CA 1.859 63.173 61.300 0.024 0.000 1.347 439 I CB -0.483 37.525 38.000 0.014 0.000 1.044 439 I HN 0.322 nan 8.210 nan 0.000 0.408 440 Y N 1.536 121.832 120.300 -0.006 0.000 2.128 440 Y HA -0.336 4.246 4.550 0.053 0.000 0.284 440 Y C 2.860 178.763 175.900 0.005 0.000 1.154 440 Y CA 2.163 60.261 58.100 -0.004 0.000 1.149 440 Y CB -0.232 38.230 38.460 0.002 0.000 0.976 440 Y HN 0.086 nan 8.280 nan 0.000 0.505 441 S N 0.424 116.238 115.700 0.189 0.000 2.359 441 S HA -0.223 4.278 4.470 0.052 0.000 0.224 441 S C 2.009 176.627 174.600 0.030 0.000 1.035 441 S CA 1.780 60.051 58.200 0.118 0.000 1.018 441 S CB -0.573 62.720 63.200 0.155 0.000 0.876 441 S HN 0.477 nan 8.310 nan 0.000 0.448 442 I N 1.200 121.796 120.570 0.043 0.000 2.179 442 I HA -0.189 4.012 4.170 0.052 0.000 0.242 442 I C 2.708 178.790 176.117 -0.058 0.000 1.088 442 I CA 1.372 62.688 61.300 0.028 0.000 1.357 442 I CB -0.347 37.646 38.000 -0.011 0.000 1.051 442 I HN 0.227 nan 8.210 nan 0.000 0.409 443 E N 1.364 121.490 120.200 -0.124 0.000 2.110 443 E HA -0.264 4.117 4.350 0.052 0.000 0.193 443 E C 1.822 178.295 176.600 -0.211 0.000 0.988 443 E CA 1.510 57.803 56.400 -0.178 0.000 0.804 443 E CB -0.260 29.304 29.700 -0.227 0.000 0.745 443 E HN 0.322 nan 8.360 nan 0.000 0.458 444 N N -0.488 118.047 118.700 -0.275 0.000 2.289 444 N HA -0.149 4.622 4.740 0.052 0.000 0.184 444 N C 1.520 176.961 175.510 -0.115 0.000 1.016 444 N CA 1.429 54.347 53.050 -0.219 0.000 0.872 444 N CB -0.236 38.129 38.487 -0.203 0.000 0.973 444 N HN 0.236 nan 8.380 nan 0.000 0.433 445 S N -0.302 115.347 115.700 -0.084 0.000 2.383 445 S HA -0.099 4.402 4.470 0.052 0.000 0.227 445 S C 1.153 175.711 174.600 -0.070 0.000 1.026 445 S CA 1.244 59.406 58.200 -0.063 0.000 0.981 445 S CB -0.255 62.927 63.200 -0.030 0.000 0.818 445 S HN 0.404 nan 8.310 nan 0.000 0.472 446 K N -0.616 119.741 120.400 -0.070 0.000 3.548 446 K HA -0.160 4.191 4.320 0.052 0.000 0.310 446 K C -0.386 176.177 176.600 -0.062 0.000 1.282 446 K CA 1.264 57.510 56.287 -0.067 0.000 1.008 446 K CB -1.842 30.617 32.500 -0.069 0.000 1.265 446 K HN 0.479 nan 8.250 nan 0.000 0.430 447 L N 1.674 122.860 121.223 -0.062 0.000 2.421 447 L HA 0.354 4.726 4.340 0.052 0.000 0.263 447 L C -1.837 175.020 176.870 -0.023 0.000 1.122 447 L CA -2.207 52.591 54.840 -0.071 0.000 0.804 447 L CB 0.220 42.218 42.059 -0.102 0.000 1.150 447 L HN -0.147 nan 8.230 nan 0.000 0.457 448 P HA 0.056 nan 4.420 nan 0.000 0.271 448 P C -0.897 176.548 177.300 0.242 0.000 1.216 448 P CA -0.155 62.992 63.100 0.078 0.000 0.776 448 P CB 1.484 33.202 31.700 0.029 0.000 0.881 449 S N 1.956 117.768 115.700 0.186 0.000 2.541 449 S HA 0.581 5.082 4.470 0.052 0.000 0.280 449 S C -1.376 172.983 174.600 -0.402 0.000 1.112 449 S CA -0.701 57.538 58.200 0.065 0.000 0.925 449 S CB 0.724 64.016 63.200 0.152 0.000 1.067 449 S HN 0.324 nan 8.310 nan 0.000 0.479 450 L N 3.465 124.226 121.223 -0.770 0.000 2.317 450 L HA 0.700 5.072 4.340 0.052 0.000 0.281 450 L C -0.454 176.253 176.870 -0.271 0.000 1.024 450 L CA -0.018 54.291 54.840 -0.885 0.000 0.810 450 L CB 1.556 42.787 42.059 -1.380 0.000 1.240 450 L HN 0.724 nan 8.230 nan 0.000 0.427 451 E N 5.598 125.681 120.200 -0.195 0.000 2.176 451 E HA 0.385 4.767 4.350 0.052 0.000 0.267 451 E C -1.570 175.033 176.600 0.005 0.000 0.893 451 E CA -0.479 55.911 56.400 -0.016 0.000 0.761 451 E CB 1.277 30.948 29.700 -0.049 0.000 1.133 451 E HN 0.665 nan 8.360 nan 0.000 0.409 452 I N 3.217 123.815 120.570 0.046 0.000 2.382 452 I HA 0.181 4.382 4.170 0.052 0.000 0.286 452 I C -0.028 176.113 176.117 0.040 0.000 1.002 452 I CA -0.618 60.698 61.300 0.028 0.000 1.135 452 I CB 1.959 39.960 38.000 0.002 0.000 1.288 452 I HN 0.251 nan 8.210 nan 0.000 0.448 453 T N 6.696 121.271 114.554 0.036 0.000 2.739 453 T HA 0.259 4.641 4.350 0.052 0.000 0.298 453 T C 1.539 176.218 174.700 -0.036 0.000 0.929 453 T CA -0.352 61.740 62.100 -0.014 0.000 1.014 453 T CB 0.759 69.602 68.868 -0.043 0.000 0.914 453 T HN 0.324 nan 8.240 nan 0.000 0.509 454 I N 2.307 122.857 120.570 -0.033 0.000 2.193 454 I HA 0.001 4.203 4.170 0.052 0.000 0.240 454 I C 2.008 178.082 176.117 -0.072 0.000 1.084 454 I CA 1.523 62.794 61.300 -0.049 0.000 1.365 454 I CB -0.396 37.604 38.000 -0.000 0.000 1.064 454 I HN 0.582 nan 8.210 nan 0.000 0.410 455 R N -0.299 120.167 120.500 -0.056 0.000 3.953 455 R HA 0.249 4.620 4.340 0.052 0.000 0.120 455 R C 0.131 176.340 176.300 -0.152 0.000 1.633 455 R CA -0.494 55.565 56.100 -0.068 0.000 1.197 455 R CB 0.403 30.699 30.300 -0.006 0.000 1.240 455 R HN 0.035 nan 8.270 nan 0.000 0.431 456 K N 1.903 122.214 120.400 -0.148 0.000 2.285 456 K HA 0.406 4.757 4.320 0.052 0.000 0.286 456 K C -0.956 175.385 176.600 -0.432 0.000 1.072 456 K CA -0.138 55.975 56.287 -0.289 0.000 0.913 456 K CB 1.720 34.128 32.500 -0.154 0.000 1.067 456 K HN 0.269 nan 8.250 nan 0.000 0.479 457 A N 2.677 125.030 122.820 -0.778 0.000 2.412 457 A HA 0.380 4.731 4.320 0.052 0.000 0.334 457 A C -0.300 176.791 177.584 -0.822 0.000 1.419 457 A CA -0.488 50.987 52.037 -0.937 0.000 0.930 457 A CB 0.169 18.044 19.000 -1.875 0.000 1.149 457 A HN 0.687 nan 8.150 nan 0.000 0.515 458 S N 1.399 116.816 115.700 -0.471 0.000 2.618 458 S HA 0.924 5.425 4.470 0.052 0.000 0.277 458 S C 0.096 174.579 174.600 -0.195 0.000 1.138 458 S CA 0.115 58.121 58.200 -0.323 0.000 0.844 458 S CB 1.074 64.137 63.200 -0.229 0.000 1.127 458 S HN 2.601 nan 8.310 nan 0.000 0.474 459 A N 0.783 123.512 122.820 -0.152 0.000 6.641 459 A HA 0.208 4.559 4.320 0.052 0.000 0.244 459 A C 1.340 178.691 177.584 -0.388 0.000 2.164 459 A CA 0.518 52.448 52.037 -0.178 0.000 0.704 459 A CB -1.899 17.038 19.000 -0.106 0.000 0.982 459 A HN 2.534 nan 8.150 nan 0.000 0.376 460 A N -1.453 121.159 122.820 -0.348 0.000 2.125 460 A HA 0.303 4.655 4.320 0.052 0.000 0.219 460 A C 2.560 179.963 177.584 -0.301 0.000 1.156 460 A CA 2.334 54.105 52.037 -0.442 0.000 0.671 460 A CB -1.178 17.767 19.000 -0.091 0.000 0.794 460 A HN 2.545 nan 8.150 nan 0.000 0.459 461 A N -0.442 122.255 122.820 -0.205 0.000 1.940 461 A HA -0.232 4.120 4.320 0.052 0.000 0.219 461 A C 1.966 179.472 177.584 -0.130 0.000 1.176 461 A CA 2.147 54.106 52.037 -0.129 0.000 0.631 461 A CB -0.869 18.072 19.000 -0.098 0.000 0.814 461 A HN 0.771 nan 8.150 nan 0.000 0.446 462 H N -1.290 117.606 119.070 -0.291 0.000 2.390 462 H HA -0.207 4.380 4.556 0.052 0.000 0.298 462 H C 1.652 176.911 175.328 -0.115 0.000 1.106 462 H CA 2.344 58.244 56.048 -0.245 0.000 1.297 462 H CB -0.342 29.243 29.762 -0.295 0.000 1.375 462 H HN 0.550 nan 8.280 nan 0.000 0.509 463 Y N -0.248 119.887 120.300 -0.275 0.000 2.163 463 Y HA -0.116 4.466 4.550 0.052 0.000 0.288 463 Y C 3.028 178.727 175.900 -0.335 0.000 1.136 463 Y CA 1.281 59.182 58.100 -0.331 0.000 1.147 463 Y CB -1.280 37.075 38.460 -0.175 0.000 0.987 463 Y HN 0.310 nan 8.280 nan 0.000 0.509 464 V N -1.277 118.585 119.914 -0.086 0.000 2.871 464 V HA -0.046 4.106 4.120 0.052 0.000 0.256 464 V C 1.195 177.088 176.094 -0.336 0.000 1.082 464 V CA 0.926 63.141 62.300 -0.142 0.000 1.105 464 V CB -0.922 30.879 31.823 -0.037 0.000 0.713 464 V HN 0.283 nan 8.190 nan 0.000 0.473 465 L N 2.739 123.744 121.223 -0.363 0.000 2.821 465 L HA 0.466 4.838 4.340 0.052 0.000 0.239 465 L C 1.500 177.584 176.870 -1.310 0.000 1.391 465 L CA 0.399 54.942 54.840 -0.496 0.000 1.231 465 L CB -0.918 41.121 42.059 -0.032 0.000 1.598 465 L HN 0.602 nan 8.230 nan 0.000 0.428 466 G N 0.598 108.178 108.800 -2.035 0.000 2.323 466 G HA2 -0.242 3.749 3.960 0.052 0.000 0.292 466 G HA3 -0.242 3.749 3.960 0.052 0.000 0.292 466 G C 0.659 174.993 174.900 -0.943 0.000 1.040 466 G CA 0.087 43.998 45.100 -1.981 0.000 0.942 466 G HN 0.650 nan 8.290 nan 0.000 0.506 467 G N -0.168 108.240 108.800 -0.653 0.000 2.667 467 G HA2 0.511 4.503 3.960 0.052 0.000 0.250 467 G HA3 0.511 4.503 3.960 0.052 0.000 0.250 467 G C -0.292 174.401 174.900 -0.344 0.000 1.212 467 G CA -0.237 44.556 45.100 -0.510 0.000 0.874 467 G HN 0.194 nan 8.290 nan 0.000 0.561 468 P HA -0.031 nan 4.420 nan 0.000 0.239 468 P C 0.825 178.040 177.300 -0.141 0.000 1.184 468 P CA 0.673 63.694 63.100 -0.131 0.000 0.760 468 P CB 0.371 32.056 31.700 -0.025 0.000 0.884 469 Q N 0.008 119.694 119.800 -0.190 0.000 2.472 469 Q HA 0.113 4.485 4.340 0.052 0.000 0.208 469 Q C 1.552 177.434 176.000 -0.196 0.000 0.958 469 Q CA 0.650 56.326 55.803 -0.212 0.000 0.932 469 Q CB -0.821 27.717 28.738 -0.334 0.000 1.007 469 Q HN 0.195 nan 8.270 nan 0.000 0.508 470 G N 0.642 109.326 108.800 -0.193 0.000 3.064 470 G HA2 0.039 4.031 3.960 0.052 0.000 0.286 470 G HA3 0.039 4.031 3.960 0.052 0.000 0.286 470 G C 0.082 174.901 174.900 -0.134 0.000 0.834 470 G CA -0.520 44.480 45.100 -0.167 0.000 1.856 470 G HN 0.103 nan 8.290 nan 0.000 0.559 471 N N 1.416 120.044 118.700 -0.120 0.000 2.519 471 N HA -0.090 4.682 4.740 0.052 0.000 0.186 471 N C 1.503 176.963 175.510 -0.083 0.000 1.062 471 N CA 0.456 53.447 53.050 -0.098 0.000 0.910 471 N CB 0.223 38.653 38.487 -0.095 0.000 0.958 471 N HN 0.345 nan 8.380 nan 0.000 0.445 472 N N -0.790 117.859 118.700 -0.085 0.000 2.373 472 N HA 0.030 4.801 4.740 0.052 0.000 0.181 472 N C 1.260 176.733 175.510 -0.061 0.000 1.082 472 N CA 0.776 53.784 53.050 -0.071 0.000 0.885 472 N CB 0.420 38.861 38.487 -0.075 0.000 0.977 472 N HN 0.427 nan 8.380 nan 0.000 0.462 473 T N -3.547 110.966 114.554 -0.069 0.000 3.075 473 T HA 0.081 4.463 4.350 0.052 0.000 0.251 473 T C 0.627 175.296 174.700 -0.052 0.000 0.979 473 T CA -0.307 61.764 62.100 -0.049 0.000 1.033 473 T CB 0.181 69.023 68.868 -0.044 0.000 1.104 473 T HN -0.055 nan 8.240 nan 0.000 0.473 474 N N 2.742 121.386 118.700 -0.094 0.000 2.420 474 N HA 0.110 4.881 4.740 0.052 0.000 0.262 474 N C 1.573 177.017 175.510 -0.110 0.000 1.144 474 N CA 0.179 53.152 53.050 -0.128 0.000 0.952 474 N CB 1.857 40.249 38.487 -0.158 0.000 1.081 474 N HN 0.298 nan 8.380 nan 0.000 0.480 475 V N 2.908 122.725 119.914 -0.161 0.000 2.379 475 V HA 0.125 4.277 4.120 0.052 0.000 0.245 475 V C 0.444 176.555 176.094 0.028 0.000 1.044 475 V CA 1.162 63.406 62.300 -0.093 0.000 1.036 475 V CB -1.098 30.655 31.823 -0.117 0.000 0.664 475 V HN 0.594 nan 8.190 nan 0.000 0.453 476 F N -1.499 118.444 119.950 -0.013 0.000 2.978 476 F HA 0.768 5.326 4.527 0.051 0.000 0.324 476 F C -0.867 174.905 175.800 -0.047 0.000 1.157 476 F CA -0.682 57.300 58.000 -0.030 0.000 0.879 476 F CB 0.703 39.709 39.000 0.009 0.000 1.364 476 F HN 0.082 nan 8.300 nan 0.000 0.465 477 S N 0.768 116.625 115.700 0.263 0.000 2.541 477 S HA 0.898 5.400 4.470 0.052 0.000 0.280 477 S C -1.084 173.616 174.600 0.167 0.000 1.112 477 S CA -0.563 57.723 58.200 0.143 0.000 0.925 477 S CB 1.782 65.047 63.200 0.108 0.000 1.067 477 S HN 1.250 nan 8.310 nan 0.000 0.479 478 I N -0.902 119.727 120.570 0.099 0.000 2.892 478 I HA 1.010 5.211 4.170 0.052 0.000 0.306 478 I C 0.011 176.123 176.117 -0.008 0.000 1.078 478 I CA -1.144 60.152 61.300 -0.007 0.000 1.032 478 I CB 2.001 39.913 38.000 -0.147 0.000 1.229 478 I HN 0.864 nan 8.210 nan 0.000 0.435 479 G N 1.098 109.872 108.800 -0.043 0.000 2.612 479 G HA2 0.618 4.610 3.960 0.052 0.000 0.298 479 G HA3 0.618 4.610 3.960 0.052 0.000 0.298 479 G C -0.638 174.221 174.900 -0.068 0.000 1.336 479 G CA -0.462 44.634 45.100 -0.007 0.000 0.953 479 G HN 0.893 nan 8.290 nan 0.000 0.482 480 T N -1.784 112.731 114.554 -0.066 0.000 2.788 480 T HA 0.470 4.852 4.350 0.052 0.000 0.280 480 T C 1.749 176.420 174.700 -0.049 0.000 0.984 480 T CA 0.464 62.512 62.100 -0.086 0.000 0.972 480 T CB 1.350 70.150 68.868 -0.113 0.000 1.039 480 T HN 0.909 nan 8.240 nan 0.000 0.530 481 G N -0.584 108.193 108.800 -0.039 0.000 2.509 481 G HA2 0.170 4.161 3.960 0.052 0.000 0.218 481 G HA3 0.170 4.161 3.960 0.052 0.000 0.218 481 G C 1.345 176.246 174.900 0.002 0.000 1.124 481 G CA 0.344 45.442 45.100 -0.004 0.000 0.776 481 G HN 1.089 nan 8.290 nan 0.000 0.547 482 A N -0.304 122.501 122.820 -0.025 0.000 2.278 482 A HA 0.356 4.707 4.320 0.052 0.000 0.212 482 A C 1.399 178.971 177.584 -0.020 0.000 1.213 482 A CA 0.474 52.495 52.037 -0.027 0.000 0.840 482 A CB -0.946 18.010 19.000 -0.074 0.000 0.866 482 A HN 0.639 nan 8.150 nan 0.000 0.489 483 C N 0.268 119.564 119.300 -0.007 0.000 2.362 483 C HA 0.796 5.287 4.460 0.052 0.000 0.363 483 C C -0.317 174.692 174.990 0.032 0.000 1.220 483 C CA -0.591 58.421 59.018 -0.010 0.000 2.379 483 C CB 0.687 28.443 27.740 0.027 0.000 2.351 483 C HN 0.662 nan 8.230 nan 0.000 0.582 484 E N 0.724 120.900 120.200 -0.041 0.000 2.378 484 E HA 0.460 4.841 4.350 0.052 0.000 0.283 484 E C -2.317 174.108 176.600 -0.292 0.000 0.979 484 E CA -0.602 55.803 56.400 0.008 0.000 0.795 484 E CB 0.926 30.693 29.700 0.112 0.000 1.221 484 E HN 0.692 nan 8.360 nan 0.000 0.428 485 Y N 1.159 121.283 120.300 -0.295 0.000 2.350 485 Y HA 0.535 5.116 4.550 0.052 0.000 0.338 485 Y C -0.934 174.789 175.900 -0.296 0.000 0.961 485 Y CA -0.491 57.360 58.100 -0.415 0.000 1.100 485 Y CB 1.574 39.885 38.460 -0.248 0.000 1.179 485 Y HN 0.565 nan 8.280 nan 0.000 0.454 486 Y N -0.976 119.315 120.300 -0.016 0.000 2.641 486 Y HA 0.416 4.997 4.550 0.053 0.000 0.333 486 Y C 0.034 175.910 175.900 -0.040 0.000 1.174 486 Y CA -1.385 56.687 58.100 -0.047 0.000 1.057 486 Y CB 0.337 38.792 38.460 -0.008 0.000 1.322 486 Y HN 0.273 nan 8.280 nan 0.000 0.457 487 V N 2.138 122.162 119.914 0.184 0.000 2.287 487 V HA -0.150 4.001 4.120 0.052 0.000 0.248 487 V C 0.426 176.652 176.094 0.221 0.000 1.053 487 V CA 2.747 65.135 62.300 0.147 0.000 1.027 487 V CB -0.336 31.570 31.823 0.138 0.000 0.646 487 V HN 0.823 nan 8.190 nan 0.000 0.447 488 M N -2.973 116.855 119.600 0.381 0.000 2.833 488 M HA 0.554 5.065 4.480 0.052 0.000 0.270 488 M C -3.197 173.178 176.300 0.126 0.000 1.209 488 M CA -1.748 53.727 55.300 0.292 0.000 0.826 488 M CB 1.435 34.117 32.600 0.136 0.000 1.657 488 M HN -0.297 nan 8.290 nan 0.000 0.492 489 P HA 0.148 nan 4.420 nan 0.000 0.268 489 P C 0.811 177.950 177.300 -0.269 0.000 1.205 489 P CA 0.419 63.278 63.100 -0.403 0.000 0.771 489 P CB 0.577 32.129 31.700 -0.247 0.000 0.858 490 G N 2.212 110.824 108.800 -0.312 0.000 2.505 490 G HA2 -0.326 3.665 3.960 0.052 0.000 0.220 490 G HA3 -0.326 3.665 3.960 0.052 0.000 0.220 490 G C 1.395 176.052 174.900 -0.406 0.000 1.145 490 G CA 0.804 45.573 45.100 -0.552 0.000 0.761 490 G HN 0.581 nan 8.290 nan 0.000 0.571 491 E N -0.368 119.690 120.200 -0.237 0.000 2.047 491 E HA -0.106 4.276 4.350 0.052 0.000 0.191 491 E C 2.708 179.226 176.600 -0.136 0.000 0.987 491 E CA 1.507 57.813 56.400 -0.157 0.000 0.799 491 E CB -0.085 29.551 29.700 -0.106 0.000 0.752 491 E HN 0.400 nan 8.360 nan 0.000 0.449 492 T N 0.504 114.981 114.554 -0.128 0.000 2.746 492 T HA -0.158 4.223 4.350 0.052 0.000 0.267 492 T C 1.864 176.501 174.700 -0.106 0.000 1.039 492 T CA 1.234 63.281 62.100 -0.088 0.000 1.142 492 T CB -0.299 68.536 68.868 -0.056 0.000 0.866 492 T HN 0.301 nan 8.240 nan 0.000 0.444 493 A N 1.392 124.104 122.820 -0.181 0.000 1.930 493 A HA 0.244 4.595 4.320 0.052 0.000 0.217 493 A C 2.657 180.123 177.584 -0.196 0.000 1.175 493 A CA 1.655 53.569 52.037 -0.206 0.000 0.627 493 A CB -1.059 17.703 19.000 -0.397 0.000 0.815 493 A HN 0.503 nan 8.150 nan 0.000 0.443 494 A N 0.586 123.288 122.820 -0.196 0.000 1.877 494 A HA -0.217 4.134 4.320 0.052 0.000 0.216 494 A C 1.945 179.544 177.584 0.024 0.000 1.186 494 A CA 1.914 53.928 52.037 -0.038 0.000 0.620 494 A CB -0.675 18.296 19.000 -0.048 0.000 0.822 494 A HN 0.539 nan 8.150 nan 0.000 0.443 495 N N 0.607 119.293 118.700 -0.023 0.000 2.043 495 N HA -0.138 4.633 4.740 0.052 0.000 0.193 495 N C 1.922 177.417 175.510 -0.025 0.000 1.037 495 N CA 1.869 54.913 53.050 -0.008 0.000 0.851 495 N CB -0.823 37.651 38.487 -0.021 0.000 1.027 495 N HN 0.457 nan 8.380 nan 0.000 0.422 496 A N 0.706 123.495 122.820 -0.052 0.000 1.948 496 A HA -0.172 4.179 4.320 0.052 0.000 0.220 496 A C 2.270 179.791 177.584 -0.106 0.000 1.177 496 A CA 1.943 53.943 52.037 -0.061 0.000 0.636 496 A CB -0.513 18.456 19.000 -0.052 0.000 0.815 496 A HN 0.295 nan 8.150 nan 0.000 0.449 497 M N -2.251 117.240 119.600 -0.182 0.000 2.193 497 M HA 0.045 4.556 4.480 0.052 0.000 0.265 497 M C 1.227 177.242 176.300 -0.474 0.000 1.071 497 M CA 1.659 56.718 55.300 -0.401 0.000 1.140 497 M CB -0.251 31.970 32.600 -0.633 0.000 1.369 497 M HN 0.401 nan 8.290 nan 0.000 0.423 498 Y N -1.032 119.251 120.300 -0.030 0.000 2.500 498 Y HA 0.240 4.822 4.550 0.052 0.000 0.246 498 Y C 2.322 178.208 175.900 -0.023 0.000 1.146 498 Y CA 0.207 58.291 58.100 -0.025 0.000 1.230 498 Y CB -0.138 38.302 38.460 -0.032 0.000 1.214 498 Y HN 0.377 nan 8.280 nan 0.000 0.526 499 S N 0.843 116.594 115.700 0.084 0.000 2.353 499 S HA -0.256 4.246 4.470 0.052 0.000 0.222 499 S C 1.913 176.537 174.600 0.040 0.000 1.035 499 S CA 1.361 59.591 58.200 0.050 0.000 1.025 499 S CB -0.322 62.889 63.200 0.019 0.000 0.902 499 S HN 0.411 nan 8.310 nan 0.000 0.440 500 R N 1.504 122.020 120.500 0.027 0.000 2.115 500 R HA 0.050 4.421 4.340 0.052 0.000 0.230 500 R C 2.801 179.121 176.300 0.034 0.000 1.111 500 R CA 1.546 57.658 56.100 0.021 0.000 0.976 500 R CB -0.567 29.737 30.300 0.006 0.000 0.870 500 R HN 0.667 nan 8.270 nan 0.000 0.445 501 K N 0.772 121.207 120.400 0.060 0.000 2.365 501 K HA -0.011 4.340 4.320 0.052 0.000 0.199 501 K C 1.788 178.424 176.600 0.061 0.000 1.045 501 K CA 0.931 57.264 56.287 0.076 0.000 0.962 501 K CB -0.509 32.075 32.500 0.140 0.000 0.759 501 K HN 0.142 nan 8.250 nan 0.000 0.469 502 L N -0.370 120.886 121.223 0.056 0.000 2.068 502 L HA -0.088 4.283 4.340 0.052 0.000 0.204 502 L C 2.510 179.391 176.870 0.019 0.000 1.076 502 L CA 0.634 55.492 54.840 0.031 0.000 0.753 502 L CB -0.308 41.767 42.059 0.027 0.000 0.910 502 L HN 0.162 nan 8.230 nan 0.000 0.439 503 V N 0.519 120.445 119.914 0.020 0.000 2.255 503 V HA -0.315 3.837 4.120 0.052 0.000 0.247 503 V C 2.209 178.310 176.094 0.012 0.000 1.051 503 V CA 2.301 64.609 62.300 0.013 0.000 1.018 503 V CB -1.003 30.827 31.823 0.011 0.000 0.641 503 V HN 0.534 nan 8.190 nan 0.000 0.445 504 K N -0.319 120.091 120.400 0.016 0.000 3.245 504 K HA 0.640 4.991 4.320 0.052 0.000 0.285 504 K C -0.005 176.603 176.600 0.013 0.000 1.156 504 K CA 0.754 57.050 56.287 0.014 0.000 1.162 504 K CB -0.827 31.683 32.500 0.016 0.000 1.365 504 K HN 0.839 nan 8.250 nan 0.000 0.316 514 P HA 0.002 nan 4.420 nan 0.000 0.222 514 P C 1.000 178.216 177.300 -0.140 0.000 1.147 514 P CA 1.016 64.066 63.100 -0.083 0.000 0.790 514 P CB 0.228 31.894 31.700 -0.058 0.000 0.780 515 I N 0.217 120.697 120.570 -0.150 0.000 2.584 515 I HA -0.112 4.089 4.170 0.052 0.000 0.255 515 I C 2.458 178.392 176.117 -0.304 0.000 1.145 515 I CA 0.735 61.883 61.300 -0.253 0.000 1.462 515 I CB -0.407 37.508 38.000 -0.143 0.000 1.102 515 I HN -0.149 nan 8.210 nan 0.000 0.433 516 I N -1.574 118.890 120.570 -0.178 0.000 2.761 516 I HA 0.067 4.268 4.170 0.052 0.000 0.261 516 I C 2.397 178.424 176.117 -0.151 0.000 1.198 516 I CA 1.077 62.287 61.300 -0.150 0.000 1.482 516 I CB -1.292 36.655 38.000 -0.088 0.000 1.100 516 I HN 0.102 nan 8.210 nan 0.000 0.445 517 G N 2.135 110.847 108.800 -0.146 0.000 2.480 517 G HA2 -0.251 3.741 3.960 0.052 0.000 0.216 517 G HA3 -0.251 3.741 3.960 0.052 0.000 0.216 517 G C 1.712 176.516 174.900 -0.160 0.000 1.200 517 G CA 0.843 45.868 45.100 -0.123 0.000 0.782 517 G HN 0.345 nan 8.290 nan 0.000 0.554 518 K N -0.477 119.770 120.400 -0.256 0.000 2.113 518 K HA -0.054 4.297 4.320 0.052 0.000 0.208 518 K C 2.666 179.093 176.600 -0.288 0.000 1.047 518 K CA 1.453 57.543 56.287 -0.328 0.000 0.928 518 K CB -0.211 31.916 32.500 -0.621 0.000 0.716 518 K HN 0.317 nan 8.250 nan 0.000 0.446 519 M N 0.026 119.430 119.600 -0.327 0.000 2.132 519 M HA -0.167 4.345 4.480 0.052 0.000 0.263 519 M C 1.490 177.744 176.300 -0.076 0.000 1.065 519 M CA 1.701 56.926 55.300 -0.125 0.000 1.122 519 M CB -0.251 32.289 32.600 -0.099 0.000 1.365 519 M HN 0.210 nan 8.290 nan 0.000 0.411 520 N N 0.051 118.699 118.700 -0.086 0.000 2.270 520 N HA -0.137 4.635 4.740 0.052 0.000 0.181 520 N C 1.176 176.660 175.510 -0.042 0.000 1.016 520 N CA 0.854 53.868 53.050 -0.061 0.000 0.870 520 N CB -0.022 38.432 38.487 -0.056 0.000 0.979 520 N HN 0.244 nan 8.380 nan 0.000 0.431 521 D N 0.984 121.360 120.400 -0.041 0.000 2.133 521 D HA -0.207 4.464 4.640 0.052 0.000 0.195 521 D C 1.833 178.148 176.300 0.024 0.000 0.997 521 D CA 1.037 55.031 54.000 -0.009 0.000 0.840 521 D CB -0.116 40.679 40.800 -0.008 0.000 0.947 521 D HN 0.321 nan 8.370 nan 0.000 0.452 522 M N 0.159 119.774 119.600 0.024 0.000 2.099 522 M HA -0.111 4.400 4.480 0.052 0.000 0.262 522 M C 2.165 178.434 176.300 -0.051 0.000 1.067 522 M CA 1.219 56.537 55.300 0.030 0.000 1.124 522 M CB 0.003 32.608 32.600 0.009 0.000 1.353 522 M HN -0.106 nan 8.290 nan 0.000 0.410 523 I N 0.237 120.744 120.570 -0.105 0.000 2.208 523 I HA -0.324 3.878 4.170 0.052 0.000 0.245 523 I C 2.542 178.645 176.117 -0.023 0.000 1.097 523 I CA 1.377 62.610 61.300 -0.112 0.000 1.363 523 I CB -0.581 37.360 38.000 -0.099 0.000 1.051 523 I HN 0.436 nan 8.210 nan 0.000 0.413 524 Q N 0.843 120.639 119.800 -0.006 0.000 2.046 524 Q HA -0.191 4.181 4.340 0.052 0.000 0.200 524 Q C 2.225 178.244 176.000 0.031 0.000 0.975 524 Q CA 1.847 57.653 55.803 0.006 0.000 0.836 524 Q CB -0.303 28.433 28.738 -0.003 0.000 0.896 524 Q HN 0.406 nan 8.270 nan 0.000 0.428 525 M N -1.188 118.453 119.600 0.068 0.000 2.213 525 M HA -0.184 4.328 4.480 0.052 0.000 0.263 525 M C 1.215 177.576 176.300 0.102 0.000 1.062 525 M CA 1.335 56.679 55.300 0.073 0.000 1.105 525 M CB -0.082 32.586 32.600 0.112 0.000 1.385 525 M HN 0.281 nan 8.290 nan 0.000 0.417 526 Y N 0.044 120.306 120.300 -0.063 0.000 2.242 526 Y HA -0.155 4.427 4.550 0.053 0.000 0.291 526 Y C 2.567 178.428 175.900 -0.065 0.000 1.137 526 Y CA 1.663 59.726 58.100 -0.062 0.000 1.181 526 Y CB -1.127 37.277 38.460 -0.092 0.000 0.989 526 Y HN 0.251 nan 8.280 nan 0.000 0.527 527 T N -0.340 114.264 114.554 0.083 0.000 2.674 527 T HA -0.167 4.215 4.350 0.052 0.000 0.265 527 T C 1.398 176.089 174.700 -0.014 0.000 1.039 527 T CA 1.665 63.782 62.100 0.029 0.000 1.150 527 T CB -0.383 68.491 68.868 0.010 0.000 0.864 527 T HN 0.244 nan 8.240 nan 0.000 0.427 528 D N 1.334 121.698 120.400 -0.060 0.000 2.123 528 D HA -0.052 4.619 4.640 0.052 0.000 0.196 528 D C 1.723 177.826 176.300 -0.328 0.000 0.992 528 D CA 1.128 55.044 54.000 -0.140 0.000 0.833 528 D CB -0.140 40.575 40.800 -0.141 0.000 0.954 528 D HN 0.371 nan 8.370 nan 0.000 0.455 529 K N 0.093 120.238 120.400 -0.426 0.000 2.469 529 K HA 0.119 4.470 4.320 0.052 0.000 0.201 529 K C 0.896 177.333 176.600 -0.270 0.000 1.028 529 K CA 0.068 55.858 56.287 -0.828 0.000 1.170 529 K CB 0.471 32.577 32.500 -0.657 0.000 0.874 529 K HN 0.038 nan 8.250 nan 0.000 0.507 530 S N -0.417 115.250 115.700 -0.055 0.000 2.819 530 S HA 0.225 4.726 4.470 0.052 0.000 0.249 530 S C 0.230 174.924 174.600 0.157 0.000 1.030 530 S CA -0.755 57.531 58.200 0.143 0.000 1.052 530 S CB 0.386 63.778 63.200 0.320 0.000 1.017 530 S HN -0.011 nan 8.310 nan 0.000 0.576 531 R N 2.324 122.888 120.500 0.107 0.000 2.490 531 R HA 0.354 4.726 4.340 0.052 0.000 0.280 531 R C -1.962 174.415 176.300 0.128 0.000 1.077 531 R CA -2.356 53.809 56.100 0.108 0.000 1.065 531 R CB -0.329 30.018 30.300 0.078 0.000 1.003 531 R HN 0.085 nan 8.270 nan 0.000 0.470 532 P HA -0.256 nan 4.420 nan 0.000 0.217 532 P C 1.115 178.443 177.300 0.047 0.000 1.158 532 P CA 1.673 64.816 63.100 0.070 0.000 0.887 532 P CB 0.248 31.974 31.700 0.043 0.000 0.792 533 K N -1.686 118.748 120.400 0.057 0.000 2.026 533 K HA -0.213 4.138 4.320 0.052 0.000 0.208 533 K C 2.303 178.934 176.600 0.051 0.000 1.048 533 K CA 1.307 57.618 56.287 0.040 0.000 0.929 533 K CB -0.781 31.745 32.500 0.044 0.000 0.713 533 K HN 0.017 nan 8.250 nan 0.000 0.439 534 Y N 1.081 121.369 120.300 -0.020 0.000 2.128 534 Y HA -0.356 4.226 4.550 0.053 0.000 0.284 534 Y C 2.278 178.145 175.900 -0.054 0.000 1.154 534 Y CA 1.826 59.909 58.100 -0.028 0.000 1.149 534 Y CB -0.444 38.007 38.460 -0.015 0.000 0.976 534 Y HN 0.198 nan 8.280 nan 0.000 0.505 535 C N -0.969 118.388 119.300 0.094 0.000 2.398 535 C HA -0.235 4.256 4.460 0.052 0.000 0.276 535 C C 2.851 177.728 174.990 -0.190 0.000 1.222 535 C CA 1.964 60.925 59.018 -0.094 0.000 1.746 535 C CB -1.493 26.149 27.740 -0.163 0.000 2.039 535 C HN 0.675 nan 8.230 nan 0.000 0.470 536 T N -0.404 114.076 114.554 -0.124 0.000 2.942 536 T HA -0.090 4.291 4.350 0.052 0.000 0.265 536 T C 1.638 176.326 174.700 -0.021 0.000 1.062 536 T CA 1.237 63.290 62.100 -0.078 0.000 1.139 536 T CB -0.236 68.596 68.868 -0.060 0.000 0.883 536 T HN 0.617 nan 8.240 nan 0.000 0.468 537 E N 0.285 120.423 120.200 -0.104 0.000 2.085 537 E HA -0.116 4.266 4.350 0.052 0.000 0.194 537 E C 2.082 178.534 176.600 -0.246 0.000 0.994 537 E CA 0.915 57.212 56.400 -0.171 0.000 0.801 537 E CB 0.096 29.646 29.700 -0.251 0.000 0.743 537 E HN 0.213 nan 8.360 nan 0.000 0.453 538 K N -0.828 119.399 120.400 -0.288 0.000 2.418 538 K HA 0.040 4.391 4.320 0.052 0.000 0.195 538 K C 1.208 177.861 176.600 0.087 0.000 1.035 538 K CA 0.808 56.960 56.287 -0.225 0.000 1.003 538 K CB 0.589 32.905 32.500 -0.307 0.000 0.793 538 K HN 0.300 nan 8.250 nan 0.000 0.494 539 G N 1.594 110.503 108.800 0.181 0.000 2.143 539 G HA2 -0.329 3.663 3.960 0.052 0.000 0.249 539 G HA3 -0.329 3.663 3.960 0.052 0.000 0.249 539 G C 0.892 175.764 174.900 -0.048 0.000 0.981 539 G CA 0.683 45.893 45.100 0.184 0.000 0.665 539 G HN 0.283 nan 8.290 nan 0.000 0.528 540 M N -1.058 118.447 119.600 -0.158 0.000 2.202 540 M HA 0.118 4.629 4.480 0.052 0.000 0.262 540 M C 1.294 177.344 176.300 -0.415 0.000 1.063 540 M CA 1.636 56.755 55.300 -0.301 0.000 1.097 540 M CB 0.040 32.324 32.600 -0.527 0.000 1.382 540 M HN 0.317 nan 8.290 nan 0.000 0.413 541 V N 0.152 119.818 119.914 -0.413 0.000 2.735 541 V HA 0.163 4.315 4.120 0.052 0.000 0.310 541 V C -0.212 175.808 176.094 -0.123 0.000 1.061 541 V CA -0.589 61.575 62.300 -0.227 0.000 0.913 541 V CB 1.987 33.666 31.823 -0.240 0.000 1.005 541 V HN 0.127 nan 8.190 nan 0.000 0.428 542 D N 3.065 123.429 120.400 -0.059 0.000 2.194 542 D HA 0.057 4.728 4.640 0.052 0.000 0.204 542 D C 0.266 176.514 176.300 -0.088 0.000 0.964 542 D CA 1.111 55.061 54.000 -0.083 0.000 0.846 542 D CB 0.703 41.471 40.800 -0.052 0.000 0.962 542 D HN 0.627 nan 8.370 nan 0.000 0.490 543 E N -0.162 119.984 120.200 -0.091 0.000 2.321 543 E HA 0.219 4.600 4.350 0.052 0.000 0.281 543 E C -1.487 175.025 176.600 -0.148 0.000 0.910 543 E CA -0.518 55.806 56.400 -0.126 0.000 0.770 543 E CB 1.580 31.179 29.700 -0.168 0.000 1.225 543 E HN -0.257 nan 8.360 nan 0.000 0.417 544 I N 4.780 125.269 120.570 -0.134 0.000 2.352 544 I HA 0.257 4.459 4.170 0.052 0.000 0.290 544 I C 0.201 176.200 176.117 -0.197 0.000 1.036 544 I CA -0.551 60.667 61.300 -0.138 0.000 1.336 544 I CB 0.300 38.241 38.000 -0.098 0.000 1.407 544 I HN 0.428 nan 8.210 nan 0.000 0.497 545 V N 3.767 123.543 119.914 -0.230 0.000 2.715 545 V HA 0.609 4.760 4.120 0.052 0.000 0.310 545 V C -0.093 175.922 176.094 -0.131 0.000 1.054 545 V CA -0.936 61.215 62.300 -0.250 0.000 0.928 545 V CB 2.097 33.608 31.823 -0.521 0.000 1.007 545 V HN 0.537 nan 8.190 nan 0.000 0.437 546 D N 3.663 124.047 120.400 -0.027 0.000 2.400 546 D HA 0.173 4.845 4.640 0.052 0.000 0.238 546 D C 1.263 177.531 176.300 -0.054 0.000 1.157 546 D CA -0.220 53.811 54.000 0.052 0.000 0.889 546 D CB 0.770 41.688 40.800 0.198 0.000 1.199 546 D HN 0.528 nan 8.370 nan 0.000 0.436 547 M N 0.669 120.166 119.600 -0.171 0.000 2.202 547 M HA -0.135 4.376 4.480 0.052 0.000 0.262 547 M C 1.784 177.957 176.300 -0.212 0.000 1.063 547 M CA 1.423 56.509 55.300 -0.357 0.000 1.097 547 M CB -1.328 30.725 32.600 -0.911 0.000 1.382 547 M HN 0.465 nan 8.290 nan 0.000 0.413 548 T N -3.216 111.291 114.554 -0.077 0.000 3.129 548 T HA 0.081 4.463 4.350 0.052 0.000 0.251 548 T C 1.289 176.016 174.700 0.045 0.000 1.117 548 T CA 0.399 62.505 62.100 0.011 0.000 1.034 548 T CB 0.114 69.044 68.868 0.104 0.000 0.968 548 T HN 0.168 nan 8.240 nan 0.000 0.526 549 E N 0.721 120.947 120.200 0.043 0.000 2.460 549 E HA 0.220 4.601 4.350 0.052 0.000 0.200 549 E C 2.112 178.772 176.600 0.100 0.000 1.011 549 E CA 0.063 56.531 56.400 0.113 0.000 0.912 549 E CB 0.202 29.991 29.700 0.148 0.000 0.953 549 E HN 0.382 nan 8.360 nan 0.000 0.494 550 V N 1.446 121.345 119.914 -0.025 0.000 2.255 550 V HA -0.275 3.877 4.120 0.052 0.000 0.247 550 V C 2.634 178.725 176.094 -0.005 0.000 1.051 550 V CA 2.266 64.530 62.300 -0.059 0.000 1.018 550 V CB -0.482 31.268 31.823 -0.121 0.000 0.641 550 V HN 0.201 nan 8.190 nan 0.000 0.445 551 R N 0.486 120.958 120.500 -0.046 0.000 2.080 551 R HA -0.160 4.212 4.340 0.052 0.000 0.236 551 R C 0.044 176.362 176.300 0.030 0.000 1.137 551 R CA 2.109 58.169 56.100 -0.067 0.000 0.943 551 R CB -1.498 28.747 30.300 -0.092 0.000 0.846 551 R HN 0.402 nan 8.270 nan 0.000 0.431 552 P HA -0.208 nan 4.420 nan 0.000 0.218 552 P C 0.606 177.956 177.300 0.083 0.000 1.154 552 P CA 1.581 64.746 63.100 0.108 0.000 0.872 552 P CB -0.180 31.609 31.700 0.149 0.000 0.790 553 Y N -1.233 119.060 120.300 -0.013 0.000 2.200 553 Y HA -0.106 4.477 4.550 0.054 0.000 0.290 553 Y C 2.400 178.318 175.900 0.029 0.000 1.137 553 Y CA 0.913 59.014 58.100 0.002 0.000 1.163 553 Y CB -1.181 37.294 38.460 0.026 0.000 0.988 553 Y HN -0.115 nan 8.280 nan 0.000 0.518 554 I N -0.133 120.536 120.570 0.166 0.000 2.151 554 I HA -0.414 3.788 4.170 0.052 0.000 0.243 554 I C 2.263 178.455 176.117 0.125 0.000 1.080 554 I CA 1.666 63.046 61.300 0.133 0.000 1.339 554 I CB -0.476 37.524 38.000 -0.000 0.000 1.039 554 I HN 0.325 nan 8.210 nan 0.000 0.409 555 Q N 0.410 120.233 119.800 0.038 0.000 2.084 555 Q HA -0.188 4.183 4.340 0.052 0.000 0.202 555 Q C 2.485 178.355 176.000 -0.216 0.000 0.978 555 Q CA 1.698 57.498 55.803 -0.005 0.000 0.844 555 Q CB -0.326 28.443 28.738 0.051 0.000 0.898 555 Q HN 0.601 nan 8.270 nan 0.000 0.426 556 A N 0.917 123.487 122.820 -0.417 0.000 1.877 556 A HA -0.207 4.145 4.320 0.052 0.000 0.216 556 A C 1.909 179.044 177.584 -0.749 0.000 1.186 556 A CA 1.359 52.701 52.037 -1.158 0.000 0.620 556 A CB -0.867 17.532 19.000 -1.001 0.000 0.822 556 A HN 0.469 nan 8.150 nan 0.000 0.443 557 F N 1.499 121.240 119.950 -0.348 0.000 2.069 557 F HA -0.178 4.381 4.527 0.054 0.000 0.298 557 F C 2.414 178.107 175.800 -0.177 0.000 1.113 557 F CA 2.524 60.413 58.000 -0.184 0.000 1.214 557 F CB -0.849 38.092 39.000 -0.098 0.000 0.978 557 F HN 0.203 nan 8.300 nan 0.000 0.474 558 T N 0.256 114.679 114.554 -0.219 0.000 2.746 558 T HA -0.196 4.186 4.350 0.052 0.000 0.267 558 T C 1.732 176.341 174.700 -0.152 0.000 1.039 558 T CA 1.844 63.816 62.100 -0.213 0.000 1.142 558 T CB -0.399 68.539 68.868 0.116 0.000 0.866 558 T HN 0.432 nan 8.240 nan 0.000 0.444 559 E N 0.878 120.969 120.200 -0.182 0.000 2.152 559 E HA 0.030 4.411 4.350 0.052 0.000 0.192 559 E C 2.571 179.125 176.600 -0.077 0.000 0.983 559 E CA 0.758 57.124 56.400 -0.057 0.000 0.818 559 E CB -0.166 29.552 29.700 0.030 0.000 0.758 559 E HN 0.485 nan 8.360 nan 0.000 0.467 560 A N 1.563 124.185 122.820 -0.330 0.000 1.898 560 A HA -0.067 4.284 4.320 0.052 0.000 0.216 560 A C 2.386 179.865 177.584 -0.175 0.000 1.181 560 A CA 1.534 53.486 52.037 -0.143 0.000 0.620 560 A CB -0.493 18.412 19.000 -0.158 0.000 0.819 560 A HN 0.275 nan 8.150 nan 0.000 0.442 561 A N -2.072 120.494 122.820 -0.424 0.000 2.015 561 A HA -0.030 4.321 4.320 0.052 0.000 0.219 561 A C 1.819 179.086 177.584 -0.528 0.000 1.163 561 A CA 1.284 52.990 52.037 -0.551 0.000 0.646 561 A CB -0.594 17.835 19.000 -0.951 0.000 0.806 561 A HN 0.615 nan 8.150 nan 0.000 0.448 562 Y N -1.065 119.038 120.300 -0.328 0.000 2.457 562 Y HA 0.116 4.696 4.550 0.051 0.000 0.263 562 Y C 2.319 178.113 175.900 -0.177 0.000 1.164 562 Y CA 0.519 58.376 58.100 -0.405 0.000 1.274 562 Y CB 0.154 38.403 38.460 -0.352 0.000 1.097 562 Y HN 0.457 nan 8.280 nan 0.000 0.523 563 Q N 0.619 120.486 119.800 0.112 0.000 2.079 563 Q HA -0.145 4.226 4.340 0.052 0.000 0.200 563 Q C 0.372 176.585 176.000 0.354 0.000 0.974 563 Q CA 1.357 57.315 55.803 0.260 0.000 0.840 563 Q CB 0.266 29.148 28.738 0.239 0.000 0.898 563 Q HN 0.183 nan 8.270 nan 0.000 0.430 564 N N -0.023 118.811 118.700 0.222 0.000 2.639 564 N HA 0.209 4.981 4.740 0.052 0.000 0.265 564 N C -2.914 172.633 175.510 0.061 0.000 1.689 564 N CA -1.309 51.897 53.050 0.260 0.000 0.813 564 N CB 1.108 39.742 38.487 0.245 0.000 1.353 564 N HN 0.064 nan 8.380 nan 0.000 0.510 565 P HA 0.154 nan 4.420 nan 0.000 0.272 565 P C 0.196 177.404 177.300 -0.153 0.000 1.223 565 P CA -0.003 62.969 63.100 -0.213 0.000 0.784 565 P CB 1.151 32.585 31.700 -0.443 0.000 0.923 566 Q N -0.341 119.340 119.800 -0.198 0.000 2.403 566 Q HA 0.151 4.522 4.340 0.052 0.000 0.203 566 Q C 0.455 176.393 176.000 -0.103 0.000 0.932 566 Q CA 0.609 56.296 55.803 -0.193 0.000 0.945 566 Q CB 0.281 28.889 28.738 -0.217 0.000 1.045 566 Q HN 0.412 nan 8.270 nan 0.000 0.511 567 S N -0.416 115.228 115.700 -0.094 0.000 2.537 567 S HA 0.671 5.173 4.470 0.052 0.000 0.270 567 S C -1.460 173.117 174.600 -0.039 0.000 1.142 567 S CA -0.610 57.557 58.200 -0.055 0.000 0.870 567 S CB 0.937 64.094 63.200 -0.072 0.000 1.112 567 S HN 0.094 nan 8.310 nan 0.000 0.466 568 I N 2.299 122.886 120.570 0.030 0.000 2.545 568 I HA 0.495 4.696 4.170 0.052 0.000 0.292 568 I C -0.667 175.485 176.117 0.058 0.000 1.040 568 I CA -0.663 60.699 61.300 0.103 0.000 1.068 568 I CB 2.003 40.146 38.000 0.239 0.000 1.251 568 I HN 0.647 nan 8.210 nan 0.000 0.424 569 C N 7.919 127.249 119.300 0.049 0.000 2.293 569 C HA 0.560 5.051 4.460 0.052 0.000 0.323 569 C C -2.333 172.653 174.990 -0.007 0.000 1.240 569 C CA -1.915 57.103 59.018 -0.001 0.000 1.497 569 C CB 0.437 28.154 27.740 -0.038 0.000 2.171 569 C HN 0.474 nan 8.230 nan 0.000 0.465 570 P HA 0.028 nan 4.420 nan 0.000 0.265 570 P C 1.122 178.274 177.300 -0.246 0.000 1.187 570 P CA 0.343 63.323 63.100 -0.201 0.000 0.766 570 P CB 0.410 31.833 31.700 -0.461 0.000 0.820 571 M N 2.378 121.921 119.600 -0.095 0.000 2.108 571 M HA -0.180 4.331 4.480 0.052 0.000 0.261 571 M C 1.785 178.128 176.300 0.071 0.000 1.066 571 M CA 2.055 57.385 55.300 0.051 0.000 1.107 571 M CB -1.950 30.748 32.600 0.164 0.000 1.356 571 M HN 0.533 nan 8.290 nan 0.000 0.406 572 H N -0.002 119.108 119.070 0.067 0.000 2.561 572 H HA 0.054 4.641 4.556 0.052 0.000 0.278 572 H C 0.695 176.025 175.328 0.003 0.000 1.014 572 H CA 0.723 56.790 56.048 0.031 0.000 1.211 572 H CB -0.701 29.080 29.762 0.031 0.000 1.365 572 H HN 0.583 nan 8.280 nan 0.000 0.594 573 Q N 0.392 120.045 119.800 -0.244 0.000 2.194 573 Q HA 0.291 4.662 4.340 0.052 0.000 0.214 573 Q C 0.012 175.953 176.000 -0.100 0.000 0.838 573 Q CA -0.304 55.407 55.803 -0.153 0.000 0.972 573 Q CB 0.821 29.440 28.738 -0.199 0.000 1.131 573 Q HN 0.346 nan 8.270 nan 0.000 0.498 574 M N 0.817 120.369 119.600 -0.081 0.000 2.211 574 M HA 0.051 4.563 4.480 0.052 0.000 0.356 574 M C 0.590 176.842 176.300 -0.080 0.000 1.216 574 M CA -0.084 55.181 55.300 -0.059 0.000 1.134 574 M CB 1.067 33.672 32.600 0.009 0.000 1.564 574 M HN 0.160 nan 8.290 nan 0.000 0.463 575 L N 2.790 123.969 121.223 -0.073 0.000 2.253 575 L HA 0.029 4.400 4.340 0.052 0.000 0.205 575 L C 2.091 178.930 176.870 -0.052 0.000 1.078 575 L CA 1.951 56.753 54.840 -0.063 0.000 0.805 575 L CB -0.419 41.610 42.059 -0.051 0.000 0.963 575 L HN 0.787 nan 8.230 nan 0.000 0.459 576 T N 1.219 115.729 114.554 -0.073 0.000 2.624 576 T HA -0.159 4.222 4.350 0.052 0.000 0.268 576 T C -0.584 174.137 174.700 0.036 0.000 1.041 576 T CA 2.311 64.378 62.100 -0.054 0.000 1.159 576 T CB -1.396 67.396 68.868 -0.127 0.000 0.863 576 T HN 0.308 nan 8.240 nan 0.000 0.434 577 P HA 0.016 nan 4.420 nan 0.000 0.217 577 P C 1.414 178.723 177.300 0.016 0.000 1.150 577 P CA 1.000 64.067 63.100 -0.055 0.000 0.832 577 P CB 0.026 31.469 31.700 -0.428 0.000 0.787 578 R N -0.547 119.903 120.500 -0.083 0.000 2.066 578 R HA 0.010 4.382 4.340 0.052 0.000 0.232 578 R C 2.500 178.881 176.300 0.135 0.000 1.131 578 R CA 1.645 57.775 56.100 0.049 0.000 0.955 578 R CB -1.572 28.717 30.300 -0.019 0.000 0.851 578 R HN 0.093 nan 8.270 nan 0.000 0.432 579 S N -0.344 115.435 115.700 0.130 0.000 2.382 579 S HA -0.116 4.385 4.470 0.052 0.000 0.228 579 S C 1.786 176.549 174.600 0.272 0.000 1.027 579 S CA 1.699 60.017 58.200 0.197 0.000 0.991 579 S CB -0.296 63.044 63.200 0.232 0.000 0.823 579 S HN 0.413 nan 8.310 nan 0.000 0.469 580 T N 1.928 116.664 114.554 0.304 0.000 2.622 580 T HA -0.150 4.231 4.350 0.052 0.000 0.266 580 T C 1.933 176.767 174.700 0.223 0.000 1.047 580 T CA 1.699 63.970 62.100 0.284 0.000 1.159 580 T CB -0.321 68.710 68.868 0.272 0.000 0.863 580 T HN 0.259 nan 8.240 nan 0.000 0.422 581 R N 1.486 122.116 120.500 0.218 0.000 2.112 581 R HA -0.143 4.229 4.340 0.052 0.000 0.242 581 R C 2.287 178.674 176.300 0.144 0.000 1.137 581 R CA 1.772 57.969 56.100 0.161 0.000 0.944 581 R CB -0.592 29.826 30.300 0.195 0.000 0.857 581 R HN 0.328 nan 8.270 nan 0.000 0.435 582 E N -0.452 119.845 120.200 0.161 0.000 2.077 582 E HA -0.208 4.173 4.350 0.052 0.000 0.193 582 E C 1.908 178.618 176.600 0.184 0.000 0.989 582 E CA 1.266 57.751 56.400 0.141 0.000 0.800 582 E CB -0.512 29.244 29.700 0.093 0.000 0.746 582 E HN 0.406 nan 8.360 nan 0.000 0.452 583 F N 2.044 122.027 119.950 0.054 0.000 2.216 583 F HA -0.157 4.401 4.527 0.052 0.000 0.300 583 F C 2.085 177.896 175.800 0.019 0.000 1.085 583 F CA 1.431 59.443 58.000 0.020 0.000 1.326 583 F CB 0.160 39.101 39.000 -0.099 0.000 1.027 583 F HN -0.007 nan 8.300 nan 0.000 0.497 584 E N -0.830 119.460 120.200 0.150 0.000 2.072 584 E HA -0.175 4.206 4.350 0.052 0.000 0.191 584 E C 2.169 178.755 176.600 -0.024 0.000 0.985 584 E CA 1.879 58.312 56.400 0.055 0.000 0.801 584 E CB -0.196 29.550 29.700 0.077 0.000 0.750 584 E HN 0.536 nan 8.360 nan 0.000 0.452 585 T N -1.292 113.271 114.554 0.016 0.000 2.983 585 T HA -0.003 4.378 4.350 0.052 0.000 0.250 585 T C 0.797 175.509 174.700 0.019 0.000 1.037 585 T CA -0.252 61.855 62.100 0.011 0.000 1.142 585 T CB -0.300 68.591 68.868 0.037 0.000 0.876 585 T HN 0.019 nan 8.240 nan 0.000 0.455 586 F N 0.000 119.888 119.950 -0.104 0.000 2.286 586 F HA 0.000 4.558 4.527 0.052 0.000 0.279 586 F CA 0.000 57.938 58.000 -0.104 0.000 1.383 586 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 586 F HN 0.000 nan 8.300 nan 0.000 0.574