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 1tsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRKL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.348 55.300 0.081 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 L N 2.580 123.880 121.223 0.130 0.000 2.043 2 L HA -0.165 4.175 4.340 0.001 0.000 0.212 2 L C 1.956 178.999 176.870 0.288 0.000 1.075 2 L CA 2.813 57.767 54.840 0.191 0.000 0.752 2 L CB -0.467 41.700 42.059 0.180 0.000 0.891 2 L HN 0.836 nan 8.230 nan 0.000 0.432 3 E N -1.873 118.473 120.200 0.244 0.000 2.489 3 E HA -0.195 4.156 4.350 0.001 0.000 0.193 3 E C 1.789 178.568 176.600 0.300 0.000 1.057 3 E CA 0.214 56.805 56.400 0.318 0.000 0.866 3 E CB -0.207 29.615 29.700 0.204 0.000 0.916 3 E HN 0.487 nan 8.360 nan 0.000 0.500 4 Q N 1.668 121.584 119.800 0.192 0.000 2.152 4 Q HA -0.104 4.236 4.340 0.001 0.000 0.206 4 Q C -0.763 175.305 176.000 0.114 0.000 0.985 4 Q CA 1.932 57.810 55.803 0.126 0.000 0.863 4 Q CB -0.953 27.827 28.738 0.070 0.000 0.904 4 Q HN 0.326 nan 8.270 nan 0.000 0.422 5 P HA -0.173 nan 4.420 nan 0.000 0.216 5 P C 0.619 178.007 177.300 0.147 0.000 1.150 5 P CA 1.168 64.298 63.100 0.051 0.000 0.837 5 P CB -0.248 31.349 31.700 -0.172 0.000 0.786 6 Y N 0.477 120.894 120.300 0.194 0.000 2.114 6 Y HA -0.183 4.367 4.550 0.001 0.000 0.284 6 Y C 2.008 177.950 175.900 0.070 0.000 1.143 6 Y CA 1.509 59.712 58.100 0.172 0.000 1.135 6 Y CB -1.156 37.433 38.460 0.215 0.000 0.980 6 Y HN -0.223 nan 8.280 nan 0.000 0.499 7 L N -0.008 121.213 121.223 -0.004 0.000 2.079 7 L HA -0.250 4.090 4.340 0.001 0.000 0.210 7 L C 2.011 178.788 176.870 -0.155 0.000 1.081 7 L CA 1.619 56.397 54.840 -0.103 0.000 0.752 7 L CB -0.665 41.413 42.059 0.031 0.000 0.896 7 L HN 0.176 nan 8.230 nan 0.000 0.433 8 D N -0.121 120.225 120.400 -0.090 0.000 2.178 8 D HA -0.164 4.477 4.640 0.001 0.000 0.201 8 D C 2.217 178.416 176.300 -0.168 0.000 0.980 8 D CA 0.900 54.847 54.000 -0.088 0.000 0.842 8 D CB -0.036 40.750 40.800 -0.024 0.000 0.948 8 D HN 0.253 nan 8.370 nan 0.000 0.472 9 L N 0.261 121.325 121.223 -0.265 0.000 2.072 9 L HA -0.082 4.259 4.340 0.001 0.000 0.205 9 L C 2.155 178.776 176.870 -0.415 0.000 1.079 9 L CA 1.051 55.626 54.840 -0.442 0.000 0.752 9 L CB -0.204 41.556 42.059 -0.499 0.000 0.906 9 L HN -0.023 nan 8.230 nan 0.000 0.436 10 A N 0.091 122.648 122.820 -0.437 0.000 1.902 10 A HA -0.264 4.056 4.320 0.001 0.000 0.217 10 A C 2.261 179.709 177.584 -0.227 0.000 1.181 10 A CA 1.904 53.736 52.037 -0.342 0.000 0.623 10 A CB -0.388 18.404 19.000 -0.347 0.000 0.818 10 A HN 0.380 nan 8.150 nan 0.000 0.443 11 K N -0.500 119.784 120.400 -0.193 0.000 2.002 11 K HA -0.167 4.154 4.320 0.001 0.000 0.209 11 K C 2.262 178.781 176.600 -0.135 0.000 1.048 11 K CA 1.763 57.968 56.287 -0.137 0.000 0.930 11 K CB -0.183 32.256 32.500 -0.102 0.000 0.714 11 K HN 0.479 nan 8.250 nan 0.000 0.438 12 K N 0.817 121.126 120.400 -0.153 0.000 2.074 12 K HA -0.163 4.157 4.320 0.001 0.000 0.209 12 K C 1.796 178.308 176.600 -0.146 0.000 1.048 12 K CA 1.440 57.645 56.287 -0.137 0.000 0.926 12 K CB 0.022 32.429 32.500 -0.155 0.000 0.713 12 K HN -0.048 nan 8.250 nan 0.000 0.444 13 V N 1.454 121.255 119.914 -0.189 0.000 2.626 13 V HA -0.200 3.920 4.120 0.001 0.000 0.252 13 V C 2.171 178.195 176.094 -0.116 0.000 1.067 13 V CA 1.291 63.496 62.300 -0.159 0.000 1.081 13 V CB -0.298 31.414 31.823 -0.185 0.000 0.686 13 V HN 0.330 nan 8.190 nan 0.000 0.468 14 L N -0.450 120.689 121.223 -0.140 0.000 2.095 14 L HA -0.095 4.245 4.340 0.001 0.000 0.204 14 L C 2.290 179.096 176.870 -0.105 0.000 1.080 14 L CA 1.411 56.155 54.840 -0.159 0.000 0.759 14 L CB -0.549 41.417 42.059 -0.154 0.000 0.914 14 L HN 0.316 nan 8.230 nan 0.000 0.439 15 D N 0.119 120.471 120.400 -0.079 0.000 2.103 15 D HA -0.153 4.488 4.640 0.001 0.000 0.199 15 D C 1.503 177.792 176.300 -0.018 0.000 0.978 15 D CA 1.312 55.285 54.000 -0.046 0.000 0.829 15 D CB 0.129 40.902 40.800 -0.044 0.000 0.981 15 D HN 0.515 nan 8.370 nan 0.000 0.464 16 E N -0.367 119.817 120.200 -0.028 0.000 2.758 16 E HA 0.261 4.612 4.350 0.001 0.000 0.215 16 E C 0.556 177.128 176.600 -0.047 0.000 0.985 16 E CA -0.367 56.026 56.400 -0.012 0.000 1.102 16 E CB 0.437 30.130 29.700 -0.013 0.000 1.042 16 E HN -0.012 nan 8.360 nan 0.000 0.480 17 G N 2.472 111.247 108.800 -0.043 0.000 2.364 17 G HA2 0.105 4.066 3.960 0.001 0.000 0.267 17 G HA3 0.105 4.066 3.960 0.001 0.000 0.267 17 G C 0.056 174.963 174.900 0.012 0.000 1.233 17 G CA -0.397 44.637 45.100 -0.109 0.000 0.885 17 G HN 0.353 nan 8.290 nan 0.000 0.490 18 H N 1.452 120.563 119.070 0.068 0.000 2.525 18 H HA 0.264 4.820 4.556 0.001 0.000 0.339 18 H C -0.547 174.744 175.328 -0.062 0.000 1.109 18 H CA -0.927 55.149 56.048 0.046 0.000 1.352 18 H CB 1.314 31.092 29.762 0.028 0.000 1.461 18 H HN 0.312 nan 8.280 nan 0.000 0.533 19 F N 2.404 122.288 119.950 -0.110 0.000 2.572 19 F HA 0.132 4.659 4.527 0.001 0.000 0.370 19 F C 0.234 175.933 175.800 -0.168 0.000 1.103 19 F CA 0.418 58.186 58.000 -0.387 0.000 1.286 19 F CB 0.455 39.215 39.000 -0.400 0.000 1.105 19 F HN 0.597 nan 8.300 nan 0.000 0.583 20 K N 8.546 128.563 120.400 -0.638 0.000 2.581 20 K HA 0.410 4.731 4.320 0.001 0.000 0.249 20 K C -2.986 173.325 176.600 -0.482 0.000 0.966 20 K CA -2.061 54.040 56.287 -0.310 0.000 0.811 20 K CB 1.879 34.276 32.500 -0.171 0.000 1.223 20 K HN 0.255 nan 8.250 nan 0.000 0.438 21 P HA 0.072 nan 4.420 nan 0.000 0.275 21 P C -1.317 175.894 177.300 -0.147 0.000 1.228 21 P CA 0.075 63.117 63.100 -0.097 0.000 0.786 21 P CB 0.930 32.680 31.700 0.084 0.000 0.927 22 D N 1.686 122.006 120.400 -0.132 0.000 2.493 22 D HA 0.178 4.818 4.640 0.001 0.000 0.239 22 D C 0.893 177.095 176.300 -0.163 0.000 1.049 22 D CA -0.838 53.079 54.000 -0.138 0.000 1.008 22 D CB 1.356 42.072 40.800 -0.139 0.000 1.398 22 D HN 0.126 nan 8.370 nan 0.000 0.513 23 R N -0.523 119.883 120.500 -0.157 0.000 2.154 23 R HA -0.134 4.207 4.340 0.001 0.000 0.248 23 R C 1.787 177.850 176.300 -0.396 0.000 1.155 23 R CA 2.233 58.188 56.100 -0.242 0.000 0.979 23 R CB -1.697 28.545 30.300 -0.097 0.000 0.869 23 R HN 0.596 nan 8.270 nan 0.000 0.452 24 T N -2.546 111.896 114.554 -0.186 0.000 3.194 24 T HA 0.015 4.365 4.350 0.001 0.000 0.251 24 T C 0.134 174.814 174.700 -0.033 0.000 1.132 24 T CA 0.117 62.161 62.100 -0.092 0.000 1.028 24 T CB -0.561 68.299 68.868 -0.013 0.000 0.976 24 T HN 0.503 nan 8.240 nan 0.000 0.535 25 H N -0.412 118.672 119.070 0.024 0.000 3.141 25 H HA -0.185 4.372 4.556 0.001 0.000 0.260 25 H C 1.212 176.561 175.328 0.035 0.000 1.132 25 H CA 1.349 57.410 56.048 0.020 0.000 1.171 25 H CB -2.412 27.343 29.762 -0.011 0.000 1.274 25 H HN 0.503 nan 8.280 nan 0.000 0.329 26 T N -0.403 114.221 114.554 0.118 0.000 2.732 26 T HA 0.267 4.617 4.350 0.001 0.000 0.261 26 T C 1.363 176.154 174.700 0.153 0.000 1.040 26 T CA 1.495 63.662 62.100 0.110 0.000 1.145 26 T CB 0.008 68.914 68.868 0.064 0.000 0.866 26 T HN 0.922 nan 8.240 nan 0.000 0.427 27 G N 1.017 109.887 108.800 0.117 0.000 2.885 27 G HA2 0.287 4.247 3.960 0.001 0.000 0.685 27 G HA3 0.287 4.247 3.960 0.001 0.000 0.685 27 G C -0.373 174.407 174.900 -0.201 0.000 1.216 27 G CA -0.578 44.490 45.100 -0.054 0.000 0.790 27 G HN 0.723 nan 8.290 nan 0.000 0.631 28 T N -1.086 113.063 114.554 -0.676 0.000 2.812 28 T HA 0.773 5.124 4.350 0.001 0.000 0.294 28 T C -1.273 172.981 174.700 -0.743 0.000 1.159 28 T CA -0.973 60.821 62.100 -0.509 0.000 1.008 28 T CB 2.158 70.724 68.868 -0.505 0.000 1.289 28 T HN 1.121 nan 8.240 nan 0.000 0.514 29 Y N 1.160 121.274 120.300 -0.310 0.000 2.326 29 Y HA 0.644 5.194 4.550 0.001 0.000 0.331 29 Y C 0.540 176.330 175.900 -0.183 0.000 0.962 29 Y CA -0.421 57.560 58.100 -0.198 0.000 1.167 29 Y CB 2.056 40.451 38.460 -0.109 0.000 1.148 29 Y HN 1.086 nan 8.280 nan 0.000 0.463 30 S N 3.969 119.605 115.700 -0.107 0.000 2.667 30 S HA 0.923 5.394 4.470 0.001 0.000 0.292 30 S C -0.921 173.506 174.600 -0.289 0.000 1.126 30 S CA -0.854 57.274 58.200 -0.120 0.000 0.881 30 S CB 2.099 65.266 63.200 -0.054 0.000 1.132 30 S HN 0.648 nan 8.310 nan 0.000 0.492 31 I N -1.755 118.719 120.570 -0.160 0.000 2.722 31 I HA 0.761 4.931 4.170 0.001 0.000 0.295 31 I C -1.842 174.338 176.117 0.106 0.000 1.161 31 I CA -1.066 60.154 61.300 -0.133 0.000 1.032 31 I CB 1.957 39.868 38.000 -0.148 0.000 1.244 31 I HN 0.635 nan 8.210 nan 0.000 0.421 32 F N 4.929 124.888 119.950 0.016 0.000 2.411 32 F HA 0.788 5.315 4.527 0.001 0.000 0.352 32 F C 0.499 176.345 175.800 0.077 0.000 1.123 32 F CA -0.123 57.916 58.000 0.065 0.000 1.044 32 F CB 1.119 40.177 39.000 0.096 0.000 1.135 32 F HN 0.969 nan 8.300 nan 0.000 0.461 33 G N 4.214 112.777 108.800 -0.395 0.000 3.445 33 G HA2 0.034 3.994 3.960 0.001 0.000 0.680 33 G HA3 0.034 3.994 3.960 0.001 0.000 0.680 33 G C -1.517 173.362 174.900 -0.036 0.000 0.972 33 G CA -0.200 44.701 45.100 -0.331 0.000 0.798 33 G HN 1.298 nan 8.290 nan 0.000 0.461 34 H N 0.631 119.659 119.070 -0.070 0.000 3.064 34 H HA 0.760 5.317 4.556 0.001 0.000 0.352 34 H C -0.774 174.586 175.328 0.054 0.000 1.260 34 H CA -0.229 55.815 56.048 -0.006 0.000 1.160 34 H CB 1.962 31.713 29.762 -0.018 0.000 1.879 34 H HN 0.808 nan 8.280 nan 0.000 0.544 35 Q N 4.381 123.957 119.800 -0.373 0.000 2.309 35 Q HA 0.531 4.872 4.340 0.001 0.000 0.273 35 Q C -1.758 174.117 176.000 -0.209 0.000 1.040 35 Q CA -0.972 54.722 55.803 -0.182 0.000 0.834 35 Q CB 1.926 30.540 28.738 -0.205 0.000 1.345 35 Q HN 0.722 nan 8.270 nan 0.000 0.414 36 M N 1.463 121.008 119.600 -0.093 0.000 2.550 36 M HA 0.718 5.198 4.480 0.001 0.000 0.292 36 M C -1.409 174.718 176.300 -0.289 0.000 1.221 36 M CA -1.029 54.171 55.300 -0.166 0.000 0.873 36 M CB 2.730 35.298 32.600 -0.053 0.000 1.727 36 M HN 0.630 nan 8.290 nan 0.000 0.459 37 R N 0.856 121.102 120.500 -0.423 0.000 2.807 37 R HA 0.876 5.216 4.340 0.001 0.000 0.276 37 R C -2.001 173.966 176.300 -0.554 0.000 0.979 37 R CA -0.682 55.203 56.100 -0.358 0.000 0.928 37 R CB 1.708 31.890 30.300 -0.196 0.000 1.191 37 R HN 0.646 nan 8.270 nan 0.000 0.471 38 F N 0.214 120.202 119.950 0.064 0.000 2.518 38 F HA 0.225 4.752 4.527 0.001 0.000 0.323 38 F C -0.265 175.588 175.800 0.088 0.000 1.129 38 F CA -0.983 57.078 58.000 0.102 0.000 0.920 38 F CB 2.090 41.187 39.000 0.162 0.000 1.160 38 F HN 0.528 nan 8.300 nan 0.000 0.440 39 D N 4.177 124.702 120.400 0.208 0.000 2.402 39 D HA 0.162 4.803 4.640 0.001 0.000 0.235 39 D C 1.005 177.409 176.300 0.172 0.000 1.226 39 D CA 0.184 54.274 54.000 0.150 0.000 0.918 39 D CB 0.743 41.603 40.800 0.100 0.000 1.043 39 D HN 0.597 nan 8.370 nan 0.000 0.506 40 L N 2.635 123.957 121.223 0.166 0.000 2.450 40 L HA -0.163 4.177 4.340 0.001 0.000 0.224 40 L C 2.186 179.151 176.870 0.158 0.000 1.149 40 L CA 0.824 55.760 54.840 0.160 0.000 0.816 40 L CB -0.404 41.695 42.059 0.067 0.000 0.932 40 L HN 0.359 nan 8.230 nan 0.000 0.449 41 S N -1.526 114.247 115.700 0.122 0.000 2.527 41 S HA -0.015 4.455 4.470 0.001 0.000 0.222 41 S C 1.704 176.373 174.600 0.116 0.000 0.985 41 S CA 0.110 58.378 58.200 0.114 0.000 0.921 41 S CB 0.055 63.306 63.200 0.086 0.000 0.772 41 S HN 0.239 nan 8.310 nan 0.000 0.529 42 K N 1.314 121.789 120.400 0.124 0.000 2.379 42 K HA 0.439 4.759 4.320 0.001 0.000 0.194 42 K C 1.092 177.767 176.600 0.125 0.000 1.031 42 K CA 0.637 56.992 56.287 0.113 0.000 1.037 42 K CB 0.245 32.810 32.500 0.108 0.000 0.824 42 K HN 0.554 nan 8.250 nan 0.000 0.516 43 G N 0.494 109.387 108.800 0.155 0.000 2.369 43 G HA2 0.072 4.032 3.960 0.001 0.000 0.293 43 G HA3 0.072 4.032 3.960 0.001 0.000 0.293 43 G C -1.947 173.078 174.900 0.209 0.000 1.301 43 G CA -1.080 44.118 45.100 0.162 0.000 0.913 43 G HN -0.030 nan 8.290 nan 0.000 0.540 44 F N 2.859 122.807 119.950 -0.003 0.000 2.410 44 F HA 0.628 5.155 4.527 0.001 0.000 0.349 44 F C -1.423 174.317 175.800 -0.100 0.000 1.117 44 F CA -2.550 55.408 58.000 -0.069 0.000 1.104 44 F CB 2.036 40.905 39.000 -0.218 0.000 1.122 44 F HN 0.167 nan 8.300 nan 0.000 0.483 45 P HA 0.038 nan 4.420 nan 0.000 0.238 45 P C -0.724 176.224 177.300 -0.587 0.000 1.714 45 P CA 0.143 62.907 63.100 -0.560 0.000 0.908 45 P CB -0.018 31.194 31.700 -0.814 0.000 1.893 46 L N 1.398 122.394 121.223 -0.379 0.000 2.272 46 L HA 0.258 4.598 4.340 0.001 0.000 0.289 46 L C 0.197 177.015 176.870 -0.087 0.000 1.032 46 L CA -0.895 53.767 54.840 -0.296 0.000 0.810 46 L CB 0.711 42.548 42.059 -0.370 0.000 1.205 46 L HN 0.007 nan 8.230 nan 0.000 0.422 47 L N 4.251 125.423 121.223 -0.085 0.000 2.559 47 L HA 0.047 4.387 4.340 0.001 0.000 0.282 47 L C 1.362 178.355 176.870 0.206 0.000 1.232 47 L CA 0.636 55.489 54.840 0.021 0.000 0.885 47 L CB 0.306 42.315 42.059 -0.083 0.000 1.131 47 L HN 0.865 nan 8.230 nan 0.000 0.498 48 T N -4.145 110.499 114.554 0.151 0.000 3.000 48 T HA -0.069 4.281 4.350 0.001 0.000 0.248 48 T C 1.467 176.226 174.700 0.098 0.000 1.034 48 T CA 0.448 62.623 62.100 0.124 0.000 1.060 48 T CB -0.123 68.814 68.868 0.115 0.000 0.983 48 T HN 0.720 nan 8.240 nan 0.000 0.482 49 T N -0.112 114.436 114.554 -0.010 0.000 3.227 49 T HA 0.180 4.530 4.350 0.001 0.000 0.257 49 T C 0.314 174.949 174.700 -0.108 0.000 1.162 49 T CA 0.005 61.960 62.100 -0.240 0.000 1.051 49 T CB -0.587 68.164 68.868 -0.195 0.000 0.953 49 T HN 0.700 nan 8.240 nan 0.000 0.535 50 K N 0.155 120.578 120.400 0.039 0.000 2.600 50 K HA 0.219 4.540 4.320 0.001 0.000 0.262 50 K C -1.703 174.955 176.600 0.096 0.000 0.935 50 K CA -0.785 55.549 56.287 0.078 0.000 0.866 50 K CB 1.426 33.959 32.500 0.057 0.000 1.354 50 K HN 0.036 nan 8.250 nan 0.000 0.419 51 K N 3.434 123.894 120.400 0.101 0.000 2.379 51 K HA 0.238 4.558 4.320 0.001 0.000 0.284 51 K C -1.086 175.583 176.600 0.114 0.000 1.044 51 K CA -0.374 55.992 56.287 0.132 0.000 0.974 51 K CB 0.879 33.435 32.500 0.093 0.000 0.962 51 K HN 0.363 nan 8.250 nan 0.000 0.474 52 V N 7.141 127.138 119.914 0.140 0.000 2.540 52 V HA 0.310 4.430 4.120 0.001 0.000 0.302 52 V C -2.118 173.927 176.094 -0.083 0.000 1.035 52 V CA -1.806 60.440 62.300 -0.090 0.000 0.873 52 V CB 1.575 33.217 31.823 -0.301 0.000 0.992 52 V HN 0.843 nan 8.190 nan 0.000 0.428 53 P HA 0.079 nan 4.420 nan 0.000 0.268 53 P C 0.520 177.797 177.300 -0.038 0.000 1.485 53 P CA -0.069 63.029 63.100 -0.004 0.000 1.102 53 P CB 0.257 32.006 31.700 0.081 0.000 1.501 54 F N 4.023 123.855 119.950 -0.197 0.000 2.269 54 F HA -0.055 4.472 4.527 0.001 0.000 0.301 54 F C 2.119 177.843 175.800 -0.127 0.000 1.082 54 F CA 1.876 59.751 58.000 -0.209 0.000 1.360 54 F CB -0.682 38.166 39.000 -0.253 0.000 1.041 54 F HN 0.287 nan 8.300 nan 0.000 0.512 55 G N 0.591 109.347 108.800 -0.073 0.000 2.418 55 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 55 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 55 G C 1.780 176.588 174.900 -0.154 0.000 1.158 55 G CA 0.949 45.964 45.100 -0.142 0.000 0.771 55 G HN 0.414 nan 8.290 nan 0.000 0.545 56 L N -0.100 121.089 121.223 -0.055 0.000 2.201 56 L HA 0.031 4.371 4.340 0.001 0.000 0.212 56 L C 2.777 179.633 176.870 -0.023 0.000 1.105 56 L CA 0.554 55.400 54.840 0.011 0.000 0.775 56 L CB -0.371 41.795 42.059 0.178 0.000 0.913 56 L HN 0.247 nan 8.230 nan 0.000 0.440 57 I N 0.292 120.795 120.570 -0.112 0.000 2.235 57 I HA -0.262 3.908 4.170 0.001 0.000 0.241 57 I C 2.687 178.627 176.117 -0.296 0.000 1.085 57 I CA 1.143 62.356 61.300 -0.146 0.000 1.378 57 I CB -0.243 37.673 38.000 -0.138 0.000 1.076 57 I HN 0.272 nan 8.210 nan 0.000 0.415 58 K N 1.186 121.260 120.400 -0.543 0.000 2.057 58 K HA -0.129 4.191 4.320 0.001 0.000 0.207 58 K C 2.170 178.606 176.600 -0.275 0.000 1.049 58 K CA 1.903 57.902 56.287 -0.479 0.000 0.931 58 K CB -0.713 31.401 32.500 -0.644 0.000 0.714 58 K HN 0.366 nan 8.250 nan 0.000 0.440 59 S N 1.533 117.078 115.700 -0.258 0.000 2.348 59 S HA -0.230 4.240 4.470 0.001 0.000 0.221 59 S C 2.166 176.697 174.600 -0.114 0.000 1.033 59 S CA 1.270 59.332 58.200 -0.231 0.000 1.010 59 S CB -0.503 62.503 63.200 -0.323 0.000 0.891 59 S HN 0.496 nan 8.310 nan 0.000 0.442 60 E N 0.660 120.766 120.200 -0.157 0.000 2.085 60 E HA -0.174 4.176 4.350 0.001 0.000 0.194 60 E C 2.069 178.395 176.600 -0.455 0.000 0.994 60 E CA 1.266 57.528 56.400 -0.230 0.000 0.801 60 E CB -0.211 29.409 29.700 -0.133 0.000 0.743 60 E HN 0.478 nan 8.360 nan 0.000 0.453 61 L N 0.974 122.019 121.223 -0.296 0.000 2.017 61 L HA -0.168 4.173 4.340 0.001 0.000 0.208 61 L C 2.258 179.073 176.870 -0.092 0.000 1.073 61 L CA 1.490 56.222 54.840 -0.180 0.000 0.745 61 L CB -0.431 41.580 42.059 -0.081 0.000 0.894 61 L HN 0.199 nan 8.230 nan 0.000 0.432 62 L N -2.093 119.056 121.223 -0.123 0.000 2.042 62 L HA -0.261 4.080 4.340 0.001 0.000 0.210 62 L C 2.423 178.973 176.870 -0.533 0.000 1.076 62 L CA 1.663 56.362 54.840 -0.235 0.000 0.749 62 L CB -0.951 41.001 42.059 -0.179 0.000 0.893 62 L HN 0.512 nan 8.230 nan 0.000 0.432 63 W N 1.013 121.953 121.300 -0.601 0.000 2.318 63 W HA -0.273 4.387 4.660 0.001 0.000 0.313 63 W C 2.373 178.678 176.519 -0.356 0.000 1.221 63 W CA 1.536 58.464 57.345 -0.696 0.000 1.266 63 W CB -0.495 28.739 29.460 -0.377 0.000 1.150 63 W HN -0.004 nan 8.180 nan 0.000 0.496 64 F N 0.196 120.025 119.950 -0.203 0.000 2.069 64 F HA -0.217 4.311 4.527 0.001 0.000 0.298 64 F C 2.461 178.185 175.800 -0.126 0.000 1.113 64 F CA 1.466 59.244 58.000 -0.371 0.000 1.214 64 F CB -1.664 37.044 39.000 -0.486 0.000 0.978 64 F HN -0.153 nan 8.300 nan 0.000 0.474 65 L N -0.811 120.584 121.223 0.286 0.000 2.129 65 L HA -0.286 4.055 4.340 0.001 0.000 0.212 65 L C 2.290 179.351 176.870 0.318 0.000 1.087 65 L CA 1.609 56.706 54.840 0.428 0.000 0.757 65 L CB -0.854 41.475 42.059 0.449 0.000 0.896 65 L HN 0.338 nan 8.230 nan 0.000 0.434 66 H N -0.890 118.170 119.070 -0.017 0.000 2.547 66 H HA 0.012 4.569 4.556 0.001 0.000 0.272 66 H C 1.650 176.851 175.328 -0.211 0.000 0.989 66 H CA 0.136 56.103 56.048 -0.135 0.000 1.214 66 H CB 0.160 29.777 29.762 -0.242 0.000 1.389 66 H HN 0.528 nan 8.280 nan 0.000 0.577 67 G N 1.533 110.271 108.800 -0.103 0.000 2.143 67 G HA2 -0.273 3.688 3.960 0.001 0.000 0.248 67 G HA3 -0.273 3.688 3.960 0.001 0.000 0.248 67 G C -0.133 174.597 174.900 -0.284 0.000 0.991 67 G CA 0.327 45.322 45.100 -0.175 0.000 0.689 67 G HN 0.414 nan 8.290 nan 0.000 0.522 68 D N 0.061 120.206 120.400 -0.424 0.000 2.372 68 D HA 0.514 5.155 4.640 0.001 0.000 0.243 68 D C 1.651 177.432 176.300 -0.865 0.000 1.121 68 D CA 0.996 54.671 54.000 -0.542 0.000 0.898 68 D CB 0.916 41.359 40.800 -0.595 0.000 1.202 68 D HN 0.382 nan 8.370 nan 0.000 0.428 69 T N -0.947 113.315 114.554 -0.487 0.000 3.130 69 T HA 0.119 4.470 4.350 0.001 0.000 0.288 69 T C 0.420 175.173 174.700 0.090 0.000 0.936 69 T CA -0.606 61.251 62.100 -0.404 0.000 0.897 69 T CB 0.082 68.795 68.868 -0.259 0.000 1.178 69 T HN 0.223 nan 8.240 nan 0.000 0.543 70 N N 1.499 120.356 118.700 0.261 0.000 2.425 70 N HA 0.399 5.140 4.740 0.001 0.000 0.268 70 N C 0.947 176.783 175.510 0.543 0.000 0.991 70 N CA -0.356 52.906 53.050 0.353 0.000 0.931 70 N CB 1.199 39.807 38.487 0.203 0.000 1.130 70 N HN 0.135 nan 8.380 nan 0.000 0.493 71 I N 2.876 123.665 120.570 0.365 0.000 2.315 71 I HA -0.311 3.859 4.170 0.001 0.000 0.251 71 I C 2.528 178.687 176.117 0.070 0.000 1.125 71 I CA 0.917 62.302 61.300 0.143 0.000 1.392 71 I CB -0.053 38.063 38.000 0.194 0.000 1.065 71 I HN 0.627 nan 8.210 nan 0.000 0.424 72 R N 0.590 121.162 120.500 0.119 0.000 2.165 72 R HA -0.302 4.038 4.340 0.001 0.000 0.254 72 R C 2.366 178.719 176.300 0.089 0.000 1.153 72 R CA 2.436 58.575 56.100 0.065 0.000 0.971 72 R CB -0.592 29.758 30.300 0.083 0.000 0.878 72 R HN 0.335 nan 8.270 nan 0.000 0.449 73 F N 0.997 120.984 119.950 0.061 0.000 2.095 73 F HA -0.206 4.321 4.527 0.001 0.000 0.298 73 F C 1.872 177.682 175.800 0.018 0.000 1.104 73 F CA 1.682 59.745 58.000 0.104 0.000 1.232 73 F CB -0.345 38.812 39.000 0.261 0.000 0.987 73 F HN 0.002 nan 8.300 nan 0.000 0.475 74 L N -0.023 121.098 121.223 -0.171 0.000 1.989 74 L HA -0.269 4.072 4.340 0.001 0.000 0.211 74 L C 2.551 179.237 176.870 -0.306 0.000 1.071 74 L CA 1.577 56.201 54.840 -0.360 0.000 0.749 74 L CB -1.002 40.753 42.059 -0.507 0.000 0.890 74 L HN 0.226 nan 8.230 nan 0.000 0.431 75 L N -0.704 120.355 121.223 -0.274 0.000 2.127 75 L HA -0.268 4.073 4.340 0.001 0.000 0.211 75 L C 2.625 179.337 176.870 -0.263 0.000 1.089 75 L CA 1.235 55.890 54.840 -0.309 0.000 0.757 75 L CB -0.599 41.342 42.059 -0.197 0.000 0.899 75 L HN 0.381 nan 8.230 nan 0.000 0.434 76 Q N -0.793 118.853 119.800 -0.256 0.000 2.291 76 Q HA -0.190 4.151 4.340 0.001 0.000 0.206 76 Q C 1.013 176.698 176.000 -0.524 0.000 0.976 76 Q CA 1.196 56.794 55.803 -0.342 0.000 0.875 76 Q CB 0.005 28.534 28.738 -0.348 0.000 0.927 76 Q HN 0.636 nan 8.270 nan 0.000 0.450 77 H N -1.209 117.641 119.070 -0.367 0.000 2.592 77 H HA 0.292 4.848 4.556 0.001 0.000 0.279 77 H C -0.228 174.961 175.328 -0.232 0.000 1.089 77 H CA -0.171 55.688 56.048 -0.317 0.000 1.150 77 H CB 0.559 30.069 29.762 -0.421 0.000 1.575 77 H HN 0.081 nan 8.280 nan 0.000 0.547 78 R N -0.395 120.002 120.500 -0.172 0.000 3.953 78 R HA -0.187 4.153 4.340 0.001 0.000 0.340 78 R C -0.250 175.944 176.300 -0.176 0.000 1.195 78 R CA 0.582 56.608 56.100 -0.123 0.000 0.929 78 R CB -1.850 28.454 30.300 0.007 0.000 1.402 78 R HN 0.226 nan 8.270 nan 0.000 0.540 79 N N 0.967 119.510 118.700 -0.262 0.000 2.406 79 N HA 0.069 4.810 4.740 0.001 0.000 0.251 79 N C -0.072 175.255 175.510 -0.305 0.000 1.069 79 N CA 0.083 53.023 53.050 -0.183 0.000 0.947 79 N CB 0.559 38.953 38.487 -0.154 0.000 1.111 79 N HN 0.232 nan 8.380 nan 0.000 0.497 80 H N 3.180 122.251 119.070 0.003 0.000 2.520 80 H HA 0.320 4.877 4.556 0.001 0.000 0.284 80 H C 1.453 176.796 175.328 0.025 0.000 1.037 80 H CA -0.142 55.918 56.048 0.020 0.000 1.168 80 H CB 0.320 30.084 29.762 0.003 0.000 1.497 80 H HN 0.555 nan 8.280 nan 0.000 0.547 81 I N -0.799 119.816 120.570 0.075 0.000 2.399 81 I HA -0.290 3.880 4.170 0.001 0.000 0.254 81 I C 0.893 176.940 176.117 -0.118 0.000 1.146 81 I CA 1.564 62.833 61.300 -0.052 0.000 1.412 81 I CB -0.059 37.879 38.000 -0.103 0.000 1.076 81 I HN 0.447 nan 8.210 nan 0.000 0.432 82 W N 0.012 121.409 121.300 0.162 0.000 3.008 82 W HA 0.134 4.794 4.660 0.001 0.000 0.355 82 W C 1.657 178.377 176.519 0.335 0.000 1.095 82 W CA -0.456 57.125 57.345 0.393 0.000 1.738 82 W CB -0.206 29.433 29.460 0.298 0.000 1.091 82 W HN -0.025 nan 8.180 nan 0.000 0.574 83 D N 1.144 121.753 120.400 0.347 0.000 2.126 83 D HA -0.250 4.391 4.640 0.001 0.000 0.190 83 D C 1.866 178.289 176.300 0.205 0.000 1.001 83 D CA 1.863 56.044 54.000 0.301 0.000 0.841 83 D CB -0.353 40.587 40.800 0.233 0.000 0.949 83 D HN 0.131 nan 8.370 nan 0.000 0.446 84 E N -0.334 119.867 120.200 0.001 0.000 2.169 84 E HA -0.226 4.125 4.350 0.001 0.000 0.202 84 E C 2.251 178.845 176.600 -0.011 0.000 1.016 84 E CA 1.139 57.481 56.400 -0.097 0.000 0.817 84 E CB -0.419 29.048 29.700 -0.388 0.000 0.736 84 E HN 0.590 nan 8.360 nan 0.000 0.462 85 W N 0.672 122.160 121.300 0.314 0.000 2.409 85 W HA -0.026 4.634 4.660 0.001 0.000 0.299 85 W C 2.691 179.382 176.519 0.285 0.000 1.203 85 W CA 0.641 58.176 57.345 0.316 0.000 1.298 85 W CB -0.414 29.285 29.460 0.399 0.000 1.127 85 W HN 0.049 nan 8.180 nan 0.000 0.528 86 A N -0.089 123.033 122.820 0.505 0.000 1.897 86 A HA -0.150 4.170 4.320 0.001 0.000 0.215 86 A C 1.771 179.421 177.584 0.110 0.000 1.181 86 A CA 1.191 53.482 52.037 0.423 0.000 0.620 86 A CB -1.282 18.080 19.000 0.603 0.000 0.821 86 A HN 0.339 nan 8.150 nan 0.000 0.443 87 F N 1.103 120.829 119.950 -0.375 0.000 2.161 87 F HA -0.214 4.314 4.527 0.001 0.000 0.300 87 F C 2.097 177.675 175.800 -0.369 0.000 1.089 87 F CA 2.183 59.652 58.000 -0.886 0.000 1.282 87 F CB -0.179 38.385 39.000 -0.727 0.000 1.010 87 F HN 0.432 nan 8.300 nan 0.000 0.485 88 E N 0.447 120.674 120.200 0.044 0.000 2.058 88 E HA -0.246 4.104 4.350 0.001 0.000 0.194 88 E C 2.164 178.752 176.600 -0.019 0.000 0.997 88 E CA 1.888 58.372 56.400 0.139 0.000 0.801 88 E CB -0.123 29.773 29.700 0.327 0.000 0.746 88 E HN 0.434 nan 8.360 nan 0.000 0.450 89 K N 0.186 120.635 120.400 0.081 0.000 2.009 89 K HA -0.210 4.110 4.320 0.001 0.000 0.210 89 K C 2.127 178.796 176.600 0.115 0.000 1.049 89 K CA 1.627 58.007 56.287 0.155 0.000 0.929 89 K CB -0.703 31.971 32.500 0.289 0.000 0.714 89 K HN 0.445 nan 8.250 nan 0.000 0.440 90 W N 1.943 123.086 121.300 -0.261 0.000 2.301 90 W HA -0.309 4.351 4.660 0.001 0.000 0.325 90 W C 1.686 177.856 176.519 -0.582 0.000 1.250 90 W CA 1.333 58.342 57.345 -0.561 0.000 1.261 90 W CB -0.334 28.748 29.460 -0.630 0.000 1.157 90 W HN -0.159 nan 8.180 nan 0.000 0.473 91 V N 1.644 120.907 119.914 -1.085 0.000 2.324 91 V HA -0.322 3.798 4.120 0.001 0.000 0.250 91 V C 1.896 177.613 176.094 -0.628 0.000 1.060 91 V CA 2.407 63.863 62.300 -1.407 0.000 1.042 91 V CB -0.824 30.375 31.823 -1.040 0.000 0.650 91 V HN 0.191 nan 8.190 nan 0.000 0.450 92 K N 0.590 120.811 120.400 -0.297 0.000 2.437 92 K HA 0.129 4.450 4.320 0.001 0.000 0.198 92 K C 0.781 177.362 176.600 -0.033 0.000 1.024 92 K CA 0.123 56.353 56.287 -0.096 0.000 1.148 92 K CB 0.155 32.645 32.500 -0.018 0.000 0.860 92 K HN 0.609 nan 8.250 nan 0.000 0.515 93 S N -0.022 115.638 115.700 -0.067 0.000 2.632 93 S HA 0.133 4.603 4.470 0.001 0.000 0.271 93 S C 0.444 175.032 174.600 -0.021 0.000 1.260 93 S CA -0.751 57.488 58.200 0.066 0.000 1.010 93 S CB 1.312 64.691 63.200 0.297 0.000 0.965 93 S HN -0.010 nan 8.310 nan 0.000 0.534 94 D N 0.800 121.226 120.400 0.044 0.000 2.312 94 D HA 0.013 4.654 4.640 0.001 0.000 0.211 94 D C 1.370 177.581 176.300 -0.147 0.000 0.964 94 D CA 0.913 54.915 54.000 0.005 0.000 0.877 94 D CB -0.103 40.746 40.800 0.081 0.000 0.924 94 D HN 0.778 nan 8.370 nan 0.000 0.515 95 E N -0.554 119.609 120.200 -0.061 0.000 2.299 95 E HA -0.091 4.260 4.350 0.001 0.000 0.193 95 E C 0.164 176.506 176.600 -0.431 0.000 0.998 95 E CA -0.111 56.261 56.400 -0.047 0.000 0.851 95 E CB 0.076 30.036 29.700 0.433 0.000 0.795 95 E HN 0.257 nan 8.360 nan 0.000 0.492 96 Y N 1.958 121.731 120.300 -0.879 0.000 2.587 96 Y HA 0.026 4.577 4.550 0.001 0.000 0.344 96 Y C -0.882 174.536 175.900 -0.803 0.000 1.061 96 Y CA 0.056 57.406 58.100 -1.251 0.000 1.370 96 Y CB -0.108 37.453 38.460 -1.499 0.000 1.163 96 Y HN -0.063 nan 8.280 nan 0.000 0.527 97 H N 4.620 123.176 119.070 -0.857 0.000 2.854 97 H HA 0.589 5.145 4.556 0.001 0.000 0.275 97 H C 0.186 175.105 175.328 -0.682 0.000 1.198 97 H CA -0.328 55.330 56.048 -0.649 0.000 1.489 97 H CB 0.757 30.356 29.762 -0.271 0.000 1.519 97 H HN 0.873 nan 8.280 nan 0.000 0.503 98 G N 1.753 110.044 108.800 -0.849 0.000 2.634 98 G HA2 0.255 4.216 3.960 0.001 0.000 0.309 98 G HA3 0.255 4.216 3.960 0.001 0.000 0.309 98 G C -2.707 172.068 174.900 -0.208 0.000 1.299 98 G CA -1.255 43.589 45.100 -0.428 0.000 0.798 98 G HN 0.209 nan 8.290 nan 0.000 0.490 99 P HA 0.149 nan 4.420 nan 0.000 0.262 99 P C -0.703 176.712 177.300 0.192 0.000 1.182 99 P CA 0.241 63.392 63.100 0.084 0.000 0.761 99 P CB 0.687 32.424 31.700 0.061 0.000 0.795 100 D N 3.575 124.077 120.400 0.169 0.000 2.451 100 D HA -0.039 4.601 4.640 0.001 0.000 0.254 100 D C 0.699 177.175 176.300 0.293 0.000 1.204 100 D CA 0.323 54.453 54.000 0.217 0.000 0.896 100 D CB 0.270 41.170 40.800 0.166 0.000 1.136 100 D HN 0.128 nan 8.370 nan 0.000 0.499 101 M N 2.886 122.671 119.600 0.309 0.000 2.549 101 M HA 0.064 4.544 4.480 0.001 0.000 0.273 101 M C 0.141 176.733 176.300 0.487 0.000 1.213 101 M CA -0.119 55.453 55.300 0.452 0.000 0.976 101 M CB -0.673 32.142 32.600 0.358 0.000 1.457 101 M HN 0.288 nan 8.290 nan 0.000 0.485 102 T N 2.242 116.962 114.554 0.277 0.000 2.891 102 T HA -0.072 4.278 4.350 0.001 0.000 0.296 102 T C 0.681 175.365 174.700 -0.027 0.000 1.025 102 T CA 0.542 62.708 62.100 0.109 0.000 1.149 102 T CB 0.106 69.013 68.868 0.065 0.000 1.007 102 T HN 0.380 nan 8.240 nan 0.000 0.528 103 D N 0.906 121.168 120.400 -0.232 0.000 2.792 103 D HA -0.211 4.430 4.640 0.001 0.000 0.231 103 D C 0.975 176.883 176.300 -0.652 0.000 1.160 103 D CA 0.873 54.557 54.000 -0.527 0.000 0.697 103 D CB -1.195 39.416 40.800 -0.315 0.000 1.070 103 D HN 0.734 nan 8.370 nan 0.000 0.426 104 F N -1.163 118.637 119.950 -0.250 0.000 2.147 104 F HA -0.152 4.375 4.527 0.001 0.000 0.301 104 F C 2.261 177.727 175.800 -0.557 0.000 1.084 104 F CA 1.488 59.306 58.000 -0.304 0.000 1.268 104 F CB -1.266 37.583 39.000 -0.251 0.000 1.009 104 F HN 0.024 nan 8.300 nan 0.000 0.486 105 G N 0.920 109.341 108.800 -0.632 0.000 2.514 105 G HA2 -0.349 3.611 3.960 0.001 0.000 0.217 105 G HA3 -0.349 3.611 3.960 0.001 0.000 0.217 105 G C 1.222 175.963 174.900 -0.266 0.000 1.198 105 G CA 1.591 46.468 45.100 -0.372 0.000 0.780 105 G HN 0.706 nan 8.290 nan 0.000 0.565 106 H N -1.484 117.455 119.070 -0.218 0.000 2.648 106 H HA 0.365 4.922 4.556 0.001 0.000 0.265 106 H C 2.112 177.309 175.328 -0.218 0.000 0.961 106 H CA 0.460 56.406 56.048 -0.170 0.000 1.185 106 H CB -0.156 29.520 29.762 -0.142 0.000 1.449 106 H HN 0.294 nan 8.280 nan 0.000 0.523 107 R N 1.755 122.146 120.500 -0.182 0.000 2.115 107 R HA -0.086 4.255 4.340 0.001 0.000 0.230 107 R C 1.974 178.005 176.300 -0.449 0.000 1.111 107 R CA 1.660 57.502 56.100 -0.429 0.000 0.976 107 R CB -0.639 29.114 30.300 -0.911 0.000 0.870 107 R HN 0.484 nan 8.270 nan 0.000 0.445 108 S N -0.371 115.203 115.700 -0.210 0.000 2.406 108 S HA -0.119 4.352 4.470 0.001 0.000 0.228 108 S C 1.781 176.423 174.600 0.070 0.000 1.020 108 S CA 0.672 58.952 58.200 0.133 0.000 0.965 108 S CB -0.256 63.040 63.200 0.161 0.000 0.798 108 S HN 0.448 nan 8.310 nan 0.000 0.488 109 Q N 1.424 121.232 119.800 0.014 0.000 2.291 109 Q HA -0.048 4.293 4.340 0.001 0.000 0.205 109 Q C 1.158 177.166 176.000 0.013 0.000 0.970 109 Q CA 1.204 57.023 55.803 0.027 0.000 0.876 109 Q CB -0.218 28.539 28.738 0.032 0.000 0.935 109 Q HN 0.882 nan 8.270 nan 0.000 0.455 110 K N -0.440 119.952 120.400 -0.014 0.000 2.726 110 K HA 0.246 4.567 4.320 0.001 0.000 0.209 110 K C -0.822 175.773 176.600 -0.008 0.000 1.082 110 K CA -0.221 56.053 56.287 -0.023 0.000 1.081 110 K CB 0.749 33.216 32.500 -0.055 0.000 0.830 110 K HN -0.231 nan 8.250 nan 0.000 0.470 111 D N 0.481 120.905 120.400 0.039 0.000 2.251 111 D HA 0.131 4.771 4.640 0.001 0.000 0.210 111 D C -2.425 173.963 176.300 0.148 0.000 1.304 111 D CA -1.482 52.573 54.000 0.093 0.000 0.912 111 D CB 1.951 42.821 40.800 0.116 0.000 1.553 111 D HN -0.163 nan 8.370 nan 0.000 0.526 112 P HA -0.090 nan 4.420 nan 0.000 0.218 112 P C 0.956 178.328 177.300 0.119 0.000 1.148 112 P CA 0.974 64.134 63.100 0.101 0.000 0.822 112 P CB 0.563 32.304 31.700 0.068 0.000 0.784 113 E N -1.923 118.356 120.200 0.132 0.000 2.190 113 E HA -0.023 4.327 4.350 0.001 0.000 0.191 113 E C 1.724 178.418 176.600 0.158 0.000 0.978 113 E CA 0.443 56.916 56.400 0.122 0.000 0.839 113 E CB -0.922 28.838 29.700 0.099 0.000 0.787 113 E HN 0.290 nan 8.360 nan 0.000 0.473 114 F N 1.999 121.994 119.950 0.076 0.000 2.146 114 F HA -0.083 4.444 4.527 0.001 0.000 0.298 114 F C 2.141 178.030 175.800 0.148 0.000 1.096 114 F CA 1.463 59.520 58.000 0.095 0.000 1.275 114 F CB -0.190 38.849 39.000 0.064 0.000 1.008 114 F HN -0.010 nan 8.300 nan 0.000 0.480 115 A N 0.238 123.280 122.820 0.371 0.000 2.076 115 A HA -0.034 4.286 4.320 0.001 0.000 0.220 115 A C 2.307 180.015 177.584 0.206 0.000 1.160 115 A CA 1.555 53.791 52.037 0.331 0.000 0.653 115 A CB -1.386 17.766 19.000 0.253 0.000 0.801 115 A HN 0.526 nan 8.150 nan 0.000 0.455 116 A N -0.863 122.032 122.820 0.124 0.000 1.855 116 A HA 0.055 4.376 4.320 0.001 0.000 0.213 116 A C 2.266 179.865 177.584 0.025 0.000 1.195 116 A CA 1.490 53.577 52.037 0.084 0.000 0.610 116 A CB -1.066 17.973 19.000 0.064 0.000 0.837 116 A HN 0.764 nan 8.150 nan 0.000 0.444 117 V N -1.148 118.744 119.914 -0.037 0.000 2.515 117 V HA -0.199 3.921 4.120 0.001 0.000 0.250 117 V C 2.177 178.213 176.094 -0.097 0.000 1.058 117 V CA 2.405 64.656 62.300 -0.081 0.000 1.064 117 V CB -0.694 31.057 31.823 -0.120 0.000 0.675 117 V HN 0.666 nan 8.190 nan 0.000 0.461 118 Y N 1.003 121.124 120.300 -0.298 0.000 2.163 118 Y HA -0.215 4.336 4.550 0.001 0.000 0.288 118 Y C 2.504 178.301 175.900 -0.172 0.000 1.136 118 Y CA 2.402 60.337 58.100 -0.275 0.000 1.147 118 Y CB -0.775 37.515 38.460 -0.283 0.000 0.987 118 Y HN 0.616 nan 8.280 nan 0.000 0.509 119 H N 0.285 119.164 119.070 -0.318 0.000 2.521 119 H HA -0.041 4.515 4.556 0.001 0.000 0.286 119 H C 2.066 177.237 175.328 -0.262 0.000 1.034 119 H CA 1.669 57.490 56.048 -0.379 0.000 1.278 119 H CB -0.149 29.504 29.762 -0.182 0.000 1.386 119 H HN 0.621 nan 8.280 nan 0.000 0.567 120 E N -0.034 119.980 120.200 -0.310 0.000 2.021 120 E HA -0.130 4.220 4.350 0.001 0.000 0.189 120 E C 1.760 178.255 176.600 -0.175 0.000 0.980 120 E CA 0.720 56.965 56.400 -0.259 0.000 0.803 120 E CB 0.176 29.807 29.700 -0.115 0.000 0.766 120 E HN 0.460 nan 8.360 nan 0.000 0.449 121 E N 0.533 120.689 120.200 -0.073 0.000 2.118 121 E HA -0.233 4.117 4.350 0.001 0.000 0.195 121 E C 1.974 178.673 176.600 0.164 0.000 0.992 121 E CA 1.198 57.676 56.400 0.129 0.000 0.804 121 E CB -0.334 29.532 29.700 0.276 0.000 0.741 121 E HN 0.304 nan 8.360 nan 0.000 0.458 122 M N 0.849 120.328 119.600 -0.201 0.000 2.086 122 M HA -0.080 4.400 4.480 0.001 0.000 0.261 122 M C 2.113 178.366 176.300 -0.079 0.000 1.067 122 M CA 1.912 57.010 55.300 -0.336 0.000 1.116 122 M CB -0.339 31.747 32.600 -0.857 0.000 1.348 122 M HN 0.047 nan 8.290 nan 0.000 0.407 123 A N -0.258 122.426 122.820 -0.225 0.000 1.972 123 A HA -0.203 4.118 4.320 0.001 0.000 0.219 123 A C 2.261 179.817 177.584 -0.048 0.000 1.169 123 A CA 1.991 53.922 52.037 -0.176 0.000 0.635 123 A CB -0.812 17.978 19.000 -0.350 0.000 0.810 123 A HN 0.618 nan 8.150 nan 0.000 0.446 124 K N -1.411 118.987 120.400 -0.002 0.000 2.007 124 K HA -0.110 4.210 4.320 0.001 0.000 0.206 124 K C 1.856 178.475 176.600 0.032 0.000 1.047 124 K CA 1.386 57.685 56.287 0.020 0.000 0.937 124 K CB -0.366 32.172 32.500 0.063 0.000 0.718 124 K HN 0.379 nan 8.250 nan 0.000 0.438 125 F N 2.823 122.777 119.950 0.006 0.000 2.087 125 F HA -0.289 4.238 4.527 0.001 0.000 0.299 125 F C 1.602 177.426 175.800 0.040 0.000 1.100 125 F CA 2.086 60.086 58.000 -0.000 0.000 1.226 125 F CB -0.290 38.838 39.000 0.213 0.000 0.983 125 F HN 0.159 nan 8.300 nan 0.000 0.479 126 D N -0.015 120.441 120.400 0.094 0.000 2.218 126 D HA -0.172 4.469 4.640 0.001 0.000 0.204 126 D C 1.800 178.031 176.300 -0.116 0.000 0.976 126 D CA 1.540 55.535 54.000 -0.009 0.000 0.853 126 D CB -0.536 40.347 40.800 0.139 0.000 0.939 126 D HN 0.467 nan 8.370 nan 0.000 0.481 127 D N -0.182 120.167 120.400 -0.085 0.000 2.103 127 D HA -0.079 4.561 4.640 0.001 0.000 0.199 127 D C 2.005 178.250 176.300 -0.092 0.000 0.978 127 D CA 0.735 54.707 54.000 -0.047 0.000 0.829 127 D CB 0.319 41.137 40.800 0.028 0.000 0.981 127 D HN -0.143 nan 8.370 nan 0.000 0.464 128 R N 0.222 120.592 120.500 -0.217 0.000 2.083 128 R HA -0.078 4.263 4.340 0.001 0.000 0.237 128 R C 2.417 178.642 176.300 -0.125 0.000 1.137 128 R CA 0.723 56.634 56.100 -0.315 0.000 0.951 128 R CB -1.137 28.606 30.300 -0.929 0.000 0.851 128 R HN 0.232 nan 8.270 nan 0.000 0.434 129 V N 1.692 121.518 119.914 -0.147 0.000 2.392 129 V HA -0.208 3.912 4.120 0.001 0.000 0.249 129 V C 2.492 178.502 176.094 -0.140 0.000 1.059 129 V CA 1.473 63.703 62.300 -0.115 0.000 1.051 129 V CB -0.473 31.175 31.823 -0.293 0.000 0.658 129 V HN 0.225 nan 8.190 nan 0.000 0.455 130 L N -1.104 119.963 121.223 -0.260 0.000 2.156 130 L HA -0.091 4.250 4.340 0.001 0.000 0.208 130 L C 2.425 178.990 176.870 -0.508 0.000 1.095 130 L CA 1.213 55.798 54.840 -0.425 0.000 0.770 130 L CB -0.401 41.269 42.059 -0.649 0.000 0.914 130 L HN 0.493 nan 8.230 nan 0.000 0.439 131 H N -2.974 116.065 119.070 -0.052 0.000 2.521 131 H HA 0.128 4.684 4.556 0.001 0.000 0.267 131 H C 0.245 175.554 175.328 -0.031 0.000 0.963 131 H CA -0.120 55.901 56.048 -0.044 0.000 1.175 131 H CB 0.426 30.151 29.762 -0.062 0.000 1.450 131 H HN 0.042 nan 8.280 nan 0.000 0.472 132 D N 2.830 123.272 120.400 0.071 0.000 2.435 132 D HA 0.008 4.648 4.640 0.001 0.000 0.230 132 D C 0.670 177.024 176.300 0.089 0.000 1.215 132 D CA -0.053 53.981 54.000 0.058 0.000 0.947 132 D CB 0.271 41.071 40.800 0.001 0.000 1.048 132 D HN 0.146 nan 8.370 nan 0.000 0.512 133 D N 2.543 122.982 120.400 0.065 0.000 2.149 133 D HA -0.232 4.409 4.640 0.001 0.000 0.194 133 D C 1.553 177.890 176.300 0.062 0.000 1.001 133 D CA 1.290 55.323 54.000 0.054 0.000 0.849 133 D CB 0.333 41.158 40.800 0.041 0.000 0.939 133 D HN 0.537 nan 8.370 nan 0.000 0.449 134 A N 0.417 123.283 122.820 0.078 0.000 1.930 134 A HA -0.142 4.179 4.320 0.001 0.000 0.217 134 A C 1.969 179.618 177.584 0.108 0.000 1.175 134 A CA 0.706 52.788 52.037 0.075 0.000 0.627 134 A CB -0.724 18.323 19.000 0.078 0.000 0.815 134 A HN 0.219 nan 8.150 nan 0.000 0.443 135 F N 0.911 120.859 119.950 -0.005 0.000 2.146 135 F HA 0.030 4.557 4.527 0.001 0.000 0.298 135 F C 2.512 178.325 175.800 0.021 0.000 1.096 135 F CA 0.963 58.981 58.000 0.030 0.000 1.275 135 F CB -0.452 38.515 39.000 -0.055 0.000 1.008 135 F HN 0.243 nan 8.300 nan 0.000 0.480 136 A N 0.587 123.446 122.820 0.065 0.000 1.883 136 A HA -0.129 4.192 4.320 0.001 0.000 0.217 136 A C 2.410 179.955 177.584 -0.064 0.000 1.186 136 A CA 1.972 53.989 52.037 -0.033 0.000 0.624 136 A CB -1.652 17.357 19.000 0.015 0.000 0.822 136 A HN 0.490 nan 8.150 nan 0.000 0.444 137 A N -0.977 121.817 122.820 -0.044 0.000 2.024 137 A HA -0.175 4.146 4.320 0.001 0.000 0.220 137 A C 2.128 179.632 177.584 -0.135 0.000 1.164 137 A CA 2.027 54.029 52.037 -0.059 0.000 0.643 137 A CB -0.335 18.643 19.000 -0.036 0.000 0.806 137 A HN 0.554 nan 8.150 nan 0.000 0.451 138 K N -2.522 117.730 120.400 -0.246 0.000 2.168 138 K HA 0.044 4.364 4.320 0.001 0.000 0.201 138 K C 1.087 177.301 176.600 -0.642 0.000 1.049 138 K CA 0.927 56.923 56.287 -0.485 0.000 0.974 138 K CB 0.086 32.181 32.500 -0.676 0.000 0.792 138 K HN 0.554 nan 8.250 nan 0.000 0.463 139 Y N -1.640 118.474 120.300 -0.310 0.000 2.483 139 Y HA 0.255 4.805 4.550 0.001 0.000 0.258 139 Y C 1.897 177.787 175.900 -0.017 0.000 1.083 139 Y CA 0.186 58.165 58.100 -0.202 0.000 1.283 139 Y CB 0.454 38.647 38.460 -0.444 0.000 1.178 139 Y HN 0.071 nan 8.280 nan 0.000 0.515 140 G N -0.680 108.139 108.800 0.032 0.000 2.712 140 G HA2 -0.111 3.849 3.960 0.001 0.000 0.212 140 G HA3 -0.111 3.849 3.960 0.001 0.000 0.212 140 G C -0.269 174.724 174.900 0.155 0.000 1.142 140 G CA 0.220 45.385 45.100 0.110 0.000 0.789 140 G HN 0.163 nan 8.290 nan 0.000 0.535 141 D N 0.315 120.772 120.400 0.094 0.000 2.359 141 D HA 0.273 4.913 4.640 0.001 0.000 0.230 141 D C 1.583 177.938 176.300 0.091 0.000 1.118 141 D CA -0.477 53.574 54.000 0.084 0.000 0.844 141 D CB 0.884 41.692 40.800 0.013 0.000 1.059 141 D HN -0.014 nan 8.370 nan 0.000 0.493 142 L N 3.357 124.656 121.223 0.126 0.000 2.275 142 L HA 0.093 4.434 4.340 0.001 0.000 0.215 142 L C 2.032 178.898 176.870 -0.006 0.000 1.119 142 L CA 0.746 55.648 54.840 0.104 0.000 0.790 142 L CB -0.739 41.400 42.059 0.133 0.000 0.919 142 L HN 0.780 nan 8.230 nan 0.000 0.443 143 G N 0.552 109.320 108.800 -0.054 0.000 4.026 143 G HA2 -0.341 3.619 3.960 0.001 0.000 0.309 143 G HA3 -0.341 3.619 3.960 0.001 0.000 0.309 143 G C 0.256 175.064 174.900 -0.154 0.000 1.411 143 G CA 0.005 45.046 45.100 -0.098 0.000 1.037 143 G HN 0.131 nan 8.290 nan 0.000 0.687 144 L N 1.545 122.665 121.223 -0.171 0.000 2.375 144 L HA 0.640 4.980 4.340 0.001 0.000 0.276 144 L C 0.390 177.081 176.870 -0.297 0.000 1.162 144 L CA -0.389 54.313 54.840 -0.229 0.000 0.991 144 L CB 0.648 42.568 42.059 -0.232 0.000 1.315 144 L HN 0.503 nan 8.230 nan 0.000 0.431 145 V N 1.576 121.269 119.914 -0.368 0.000 3.130 145 V HA 0.282 4.403 4.120 0.001 0.000 0.310 145 V C 0.640 176.369 176.094 -0.608 0.000 1.158 145 V CA -0.420 61.558 62.300 -0.537 0.000 1.029 145 V CB 2.021 33.519 31.823 -0.541 0.000 1.057 145 V HN 0.497 nan 8.190 nan 0.000 0.436 146 Y N 3.111 123.008 120.300 -0.672 0.000 2.073 146 Y HA -0.258 4.292 4.550 0.001 0.000 0.270 146 Y C 2.419 177.714 175.900 -1.008 0.000 1.226 146 Y CA 2.871 60.312 58.100 -1.098 0.000 1.117 146 Y CB -1.343 35.848 38.460 -2.115 0.000 0.939 146 Y HN 0.827 nan 8.280 nan 0.000 0.504 147 G N -0.861 107.524 108.800 -0.692 0.000 2.469 147 G HA2 -0.322 3.639 3.960 0.001 0.000 0.219 147 G HA3 -0.322 3.639 3.960 0.001 0.000 0.219 147 G C 1.822 176.580 174.900 -0.237 0.000 1.150 147 G CA 1.884 46.720 45.100 -0.440 0.000 0.763 147 G HN 0.534 nan 8.290 nan 0.000 0.561 148 S N -0.127 115.424 115.700 -0.249 0.000 2.414 148 S HA -0.025 4.446 4.470 0.001 0.000 0.227 148 S C 2.164 176.763 174.600 -0.001 0.000 1.022 148 S CA 1.204 59.332 58.200 -0.120 0.000 0.958 148 S CB -0.243 62.883 63.200 -0.122 0.000 0.797 148 S HN 0.551 nan 8.310 nan 0.000 0.493 149 Q N -0.223 119.579 119.800 0.004 0.000 2.119 149 Q HA -0.014 4.326 4.340 0.001 0.000 0.201 149 Q C 1.695 178.008 176.000 0.521 0.000 0.972 149 Q CA 1.350 57.298 55.803 0.242 0.000 0.847 149 Q CB -0.190 28.665 28.738 0.196 0.000 0.903 149 Q HN 0.636 nan 8.270 nan 0.000 0.433 150 W N 0.556 121.950 121.300 0.157 0.000 2.443 150 W HA 0.028 4.689 4.660 0.001 0.000 0.296 150 W C 1.702 178.278 176.519 0.094 0.000 1.202 150 W CA 0.541 57.981 57.345 0.158 0.000 1.312 150 W CB 0.024 29.582 29.460 0.163 0.000 1.120 150 W HN 0.035 nan 8.180 nan 0.000 0.536 151 R N -0.679 119.981 120.500 0.267 0.000 2.437 151 R HA 0.438 4.779 4.340 0.001 0.000 0.257 151 R C 0.208 176.517 176.300 0.015 0.000 0.927 151 R CA 0.522 56.672 56.100 0.084 0.000 1.078 151 R CB 0.505 30.794 30.300 -0.018 0.000 1.161 151 R HN -0.019 nan 8.270 nan 0.000 0.529 152 A N 0.528 123.375 122.820 0.045 0.000 3.426 152 A HA 0.077 4.398 4.320 0.001 0.000 0.222 152 A C -1.175 176.374 177.584 -0.058 0.000 1.090 152 A CA -0.644 51.357 52.037 -0.060 0.000 1.026 152 A CB -0.151 18.767 19.000 -0.138 0.000 1.342 152 A HN 0.338 nan 8.150 nan 0.000 0.695 153 W N 3.792 125.023 121.300 -0.116 0.000 2.469 153 W HA 0.166 4.827 4.660 0.001 0.000 0.321 153 W C -0.711 175.733 176.519 -0.125 0.000 1.415 153 W CA 0.845 58.153 57.345 -0.061 0.000 1.308 153 W CB 0.103 29.559 29.460 -0.006 0.000 1.368 153 W HN 0.493 nan 8.180 nan 0.000 0.546 154 H N 4.464 123.490 119.070 -0.073 0.000 2.848 154 H HA 0.032 4.589 4.556 0.001 0.000 0.317 154 H C 0.773 176.136 175.328 0.058 0.000 1.046 154 H CA 0.767 56.794 56.048 -0.035 0.000 1.470 154 H CB 0.775 30.461 29.762 -0.127 0.000 1.483 154 H HN 0.229 nan 8.280 nan 0.000 0.548 155 T N -0.173 114.493 114.554 0.187 0.000 2.934 155 T HA 0.161 4.511 4.350 0.001 0.000 0.283 155 T C 1.446 176.216 174.700 0.116 0.000 1.005 155 T CA -0.870 61.338 62.100 0.181 0.000 1.041 155 T CB 1.468 70.420 68.868 0.140 0.000 1.042 155 T HN 0.423 nan 8.240 nan 0.000 0.505 156 S N 0.682 116.441 115.700 0.098 0.000 2.382 156 S HA -0.079 4.392 4.470 0.001 0.000 0.228 156 S C 1.883 176.513 174.600 0.050 0.000 1.027 156 S CA 0.744 58.981 58.200 0.062 0.000 0.991 156 S CB -0.264 62.969 63.200 0.055 0.000 0.823 156 S HN 0.648 nan 8.310 nan 0.000 0.469 157 K N 0.665 121.097 120.400 0.053 0.000 2.585 157 K HA 0.028 4.348 4.320 0.001 0.000 0.194 157 K C 1.504 178.128 176.600 0.040 0.000 1.037 157 K CA 0.776 57.087 56.287 0.039 0.000 0.964 157 K CB -0.603 31.918 32.500 0.035 0.000 0.787 157 K HN 0.541 nan 8.250 nan 0.000 0.488 158 G N 1.134 109.966 108.800 0.054 0.000 2.195 158 G HA2 -0.228 3.732 3.960 0.001 0.000 0.246 158 G HA3 -0.228 3.732 3.960 0.001 0.000 0.246 158 G C 0.183 175.123 174.900 0.067 0.000 0.984 158 G CA 0.291 45.427 45.100 0.060 0.000 0.633 158 G HN 0.357 nan 8.290 nan 0.000 0.525 159 D N 0.597 121.027 120.400 0.050 0.000 2.469 159 D HA 0.640 5.280 4.640 0.001 0.000 0.278 159 D C 0.760 177.046 176.300 -0.024 0.000 1.231 159 D CA 1.159 55.170 54.000 0.018 0.000 1.075 159 D CB 0.989 41.797 40.800 0.014 0.000 1.121 159 D HN 0.507 nan 8.370 nan 0.000 0.571 160 T N -1.374 113.138 114.554 -0.070 0.000 2.971 160 T HA 0.622 4.973 4.350 0.001 0.000 0.304 160 T C -0.176 174.497 174.700 -0.044 0.000 1.038 160 T CA -0.759 61.252 62.100 -0.147 0.000 1.007 160 T CB 0.701 69.396 68.868 -0.288 0.000 1.055 160 T HN 0.205 nan 8.240 nan 0.000 0.451 161 I N 2.341 122.928 120.570 0.029 0.000 2.377 161 I HA 0.331 4.502 4.170 0.001 0.000 0.293 161 I C -0.283 175.856 176.117 0.038 0.000 0.987 161 I CA -0.730 60.588 61.300 0.030 0.000 1.185 161 I CB 1.609 39.621 38.000 0.020 0.000 1.341 161 I HN 0.682 nan 8.210 nan 0.000 0.455 162 D N 6.015 126.418 120.400 0.004 0.000 2.522 162 D HA 0.112 4.752 4.640 0.001 0.000 0.218 162 D C 0.993 177.305 176.300 0.021 0.000 1.149 162 D CA 0.021 54.025 54.000 0.008 0.000 0.981 162 D CB 0.657 41.440 40.800 -0.028 0.000 1.041 162 D HN 0.498 nan 8.370 nan 0.000 0.518 163 Q N 1.131 120.951 119.800 0.034 0.000 2.014 163 Q HA -0.213 4.128 4.340 0.001 0.000 0.207 163 Q C 1.756 177.767 176.000 0.018 0.000 0.993 163 Q CA 1.233 57.027 55.803 -0.015 0.000 0.850 163 Q CB 0.056 28.765 28.738 -0.048 0.000 0.916 163 Q HN 0.418 nan 8.270 nan 0.000 0.417 164 L N 0.384 121.656 121.223 0.081 0.000 2.042 164 L HA -0.096 4.245 4.340 0.001 0.000 0.210 164 L C 2.123 179.116 176.870 0.205 0.000 1.076 164 L CA 2.236 57.166 54.840 0.148 0.000 0.749 164 L CB -0.934 41.282 42.059 0.261 0.000 0.893 164 L HN 0.234 nan 8.230 nan 0.000 0.432 165 G N -1.486 107.434 108.800 0.200 0.000 2.408 165 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 165 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 165 G C 1.234 176.200 174.900 0.110 0.000 1.150 165 G CA 0.827 46.065 45.100 0.230 0.000 0.776 165 G HN 0.399 nan 8.290 nan 0.000 0.542 166 D N 0.219 120.651 120.400 0.052 0.000 2.123 166 D HA -0.059 4.582 4.640 0.001 0.000 0.200 166 D C 2.805 179.105 176.300 -0.001 0.000 0.976 166 D CA 0.591 54.600 54.000 0.016 0.000 0.831 166 D CB -0.396 40.399 40.800 -0.008 0.000 0.974 166 D HN 0.200 nan 8.370 nan 0.000 0.469 167 V N 1.240 121.150 119.914 -0.007 0.000 2.343 167 V HA -0.197 3.924 4.120 0.001 0.000 0.247 167 V C 2.491 178.524 176.094 -0.102 0.000 1.051 167 V CA 1.032 63.311 62.300 -0.035 0.000 1.036 167 V CB -0.397 31.429 31.823 0.005 0.000 0.654 167 V HN 0.180 nan 8.190 nan 0.000 0.451 168 I N -0.218 120.288 120.570 -0.107 0.000 2.335 168 I HA -0.188 3.982 4.170 0.001 0.000 0.251 168 I C 2.637 178.685 176.117 -0.115 0.000 1.129 168 I CA 1.211 62.408 61.300 -0.171 0.000 1.402 168 I CB -0.319 37.596 38.000 -0.141 0.000 1.069 168 I HN 0.309 nan 8.210 nan 0.000 0.424 169 E N 0.415 120.584 120.200 -0.051 0.000 2.072 169 E HA -0.187 4.163 4.350 0.001 0.000 0.191 169 E C 2.191 178.776 176.600 -0.026 0.000 0.985 169 E CA 0.914 57.294 56.400 -0.033 0.000 0.801 169 E CB -0.288 29.411 29.700 -0.002 0.000 0.750 169 E HN 0.481 nan 8.360 nan 0.000 0.452 170 Q N 0.279 120.075 119.800 -0.007 0.000 2.124 170 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 170 Q C 2.389 178.390 176.000 0.000 0.000 0.977 170 Q CA 0.757 56.590 55.803 0.049 0.000 0.850 170 Q CB -0.193 28.560 28.738 0.026 0.000 0.901 170 Q HN 0.388 nan 8.270 nan 0.000 0.429 171 I N 0.377 120.894 120.570 -0.089 0.000 2.394 171 I HA -0.255 3.916 4.170 0.001 0.000 0.251 171 I C 1.939 177.969 176.117 -0.146 0.000 1.136 171 I CA 1.109 62.321 61.300 -0.145 0.000 1.425 171 I CB -0.093 37.761 38.000 -0.245 0.000 1.079 171 I HN 0.097 nan 8.210 nan 0.000 0.425 172 K N 0.003 120.327 120.400 -0.126 0.000 2.305 172 K HA -0.024 4.297 4.320 0.001 0.000 0.199 172 K C 1.763 178.279 176.600 -0.140 0.000 1.047 172 K CA 1.563 57.773 56.287 -0.128 0.000 0.976 172 K CB 0.080 32.516 32.500 -0.108 0.000 0.765 172 K HN 0.432 nan 8.250 nan 0.000 0.474 173 T N -3.028 111.437 114.554 -0.149 0.000 2.971 173 T HA 0.103 4.454 4.350 0.001 0.000 0.252 173 T C 0.506 174.876 174.700 -0.550 0.000 1.022 173 T CA -0.161 61.757 62.100 -0.303 0.000 0.980 173 T CB 0.216 68.916 68.868 -0.280 0.000 1.044 173 T HN 0.047 nan 8.240 nan 0.000 0.501 174 H N 1.256 120.287 119.070 -0.064 0.000 2.600 174 H HA 0.252 4.808 4.556 0.001 0.000 0.224 174 H C -2.313 172.956 175.328 -0.098 0.000 1.413 174 H CA -1.299 54.722 56.048 -0.044 0.000 1.401 174 H CB 1.323 31.072 29.762 -0.022 0.000 1.772 174 H HN 0.193 nan 8.280 nan 0.000 0.528 175 P HA -0.179 nan 4.420 nan 0.000 0.219 175 P C 0.666 177.741 177.300 -0.375 0.000 1.146 175 P CA 1.195 64.109 63.100 -0.310 0.000 0.808 175 P CB 0.092 31.496 31.700 -0.494 0.000 0.779 176 Y N -0.041 120.228 120.300 -0.050 0.000 2.496 176 Y HA 0.209 4.759 4.550 0.001 0.000 0.313 176 Y C 1.448 177.324 175.900 -0.039 0.000 1.184 176 Y CA -0.237 57.814 58.100 -0.081 0.000 1.275 176 Y CB -0.729 37.694 38.460 -0.060 0.000 1.103 176 Y HN -0.094 nan 8.280 nan 0.000 0.513 177 S N 0.719 116.461 115.700 0.070 0.000 2.528 177 S HA 0.175 4.645 4.470 0.001 0.000 0.277 177 S C 1.103 175.737 174.600 0.058 0.000 1.297 177 S CA -0.584 57.650 58.200 0.055 0.000 1.052 177 S CB 0.531 63.746 63.200 0.026 0.000 0.917 177 S HN 0.505 nan 8.310 nan 0.000 0.492 178 R N 2.675 123.212 120.500 0.062 0.000 2.363 178 R HA 0.118 4.458 4.340 0.001 0.000 0.236 178 R C 0.394 176.727 176.300 0.056 0.000 0.966 178 R CA 0.221 56.372 56.100 0.085 0.000 1.100 178 R CB -0.059 30.288 30.300 0.078 0.000 1.125 178 R HN 0.607 nan 8.270 nan 0.000 0.514 179 K N -0.030 120.390 120.400 0.034 0.000 3.165 179 K HA 0.168 4.489 4.320 0.001 0.000 0.206 179 K C -0.506 176.101 176.600 0.013 0.000 1.123 179 K CA -0.265 56.027 56.287 0.009 0.000 0.978 179 K CB 0.353 32.840 32.500 -0.023 0.000 0.749 179 K HN 0.037 nan 8.250 nan 0.000 0.454 180 L N 2.396 123.658 121.223 0.065 0.000 2.384 180 L HA 0.375 4.715 4.340 0.001 0.000 0.258 180 L C -0.324 176.616 176.870 0.116 0.000 1.266 180 L CA -0.180 54.729 54.840 0.115 0.000 1.162 180 L CB -0.399 41.780 42.059 0.199 0.000 1.375 180 L HN 0.297 nan 8.230 nan 0.000 0.420 181 I N 1.208 121.774 120.570 -0.007 0.000 2.474 181 I HA 0.432 4.603 4.170 0.001 0.000 0.294 181 I C -0.480 175.503 176.117 -0.224 0.000 1.005 181 I CA -0.767 60.463 61.300 -0.117 0.000 1.113 181 I CB 2.589 40.523 38.000 -0.111 0.000 1.289 181 I HN -0.029 nan 8.210 nan 0.000 0.436 182 V N 4.745 124.391 119.914 -0.446 0.000 2.487 182 V HA 0.367 4.487 4.120 0.001 0.000 0.298 182 V C -0.209 175.623 176.094 -0.436 0.000 1.028 182 V CA -0.428 61.544 62.300 -0.547 0.000 0.860 182 V CB 1.838 33.072 31.823 -0.981 0.000 0.991 182 V HN 0.755 nan 8.190 nan 0.000 0.427 183 S N 3.017 118.602 115.700 -0.192 0.000 2.549 183 S HA 0.766 5.236 4.470 0.001 0.000 0.297 183 S C 0.617 175.441 174.600 0.372 0.000 1.115 183 S CA 0.266 58.496 58.200 0.049 0.000 1.059 183 S CB 1.839 65.039 63.200 -0.000 0.000 1.046 183 S HN 0.987 nan 8.310 nan 0.000 0.506 184 A N 3.921 127.076 122.820 0.558 0.000 2.469 184 A HA 0.299 4.619 4.320 0.001 0.000 0.245 184 A C -0.071 177.874 177.584 0.602 0.000 1.221 184 A CA -0.487 51.956 52.037 0.677 0.000 0.946 184 A CB 0.164 19.630 19.000 0.777 0.000 1.049 184 A HN 0.800 nan 8.150 nan 0.000 0.529 185 W N 1.668 123.204 121.300 0.393 0.000 2.314 185 W HA 0.464 5.124 4.660 0.001 0.000 0.310 185 W C -1.202 175.532 176.519 0.359 0.000 1.075 185 W CA -0.593 56.921 57.345 0.282 0.000 1.253 185 W CB 0.984 30.571 29.460 0.213 0.000 1.238 185 W HN 0.210 nan 8.180 nan 0.000 0.440 186 N N 7.531 126.170 118.700 -0.101 0.000 2.531 186 N HA 0.257 4.998 4.740 0.001 0.000 0.268 186 N C -1.967 173.411 175.510 -0.219 0.000 1.023 186 N CA -2.037 50.973 53.050 -0.066 0.000 0.896 186 N CB 2.026 40.241 38.487 -0.452 0.000 1.233 186 N HN 0.057 nan 8.380 nan 0.000 0.512 187 P HA -0.165 nan 4.420 nan 0.000 0.218 187 P C 0.936 178.190 177.300 -0.077 0.000 1.146 187 P CA 1.126 64.215 63.100 -0.020 0.000 0.820 187 P CB 0.539 32.311 31.700 0.120 0.000 0.778 188 E N -0.605 119.547 120.200 -0.080 0.000 2.072 188 E HA -0.182 4.168 4.350 0.001 0.000 0.191 188 E C 1.221 177.730 176.600 -0.151 0.000 0.985 188 E CA 1.164 57.507 56.400 -0.094 0.000 0.801 188 E CB -0.161 29.488 29.700 -0.085 0.000 0.750 188 E HN 0.192 nan 8.360 nan 0.000 0.452 189 D N -0.225 120.038 120.400 -0.229 0.000 2.216 189 D HA -0.068 4.572 4.640 0.001 0.000 0.208 189 D C 2.114 178.246 176.300 -0.279 0.000 0.960 189 D CA 0.419 54.265 54.000 -0.256 0.000 0.861 189 D CB -0.055 40.554 40.800 -0.318 0.000 0.985 189 D HN 0.064 nan 8.370 nan 0.000 0.493 190 V N 2.232 121.914 119.914 -0.387 0.000 2.313 190 V HA -0.240 3.880 4.120 0.001 0.000 0.253 190 V C -0.521 175.425 176.094 -0.248 0.000 1.070 190 V CA 1.973 63.995 62.300 -0.463 0.000 1.057 190 V CB -1.577 29.781 31.823 -0.776 0.000 0.653 190 V HN 0.174 nan 8.190 nan 0.000 0.450 191 P HA -0.112 nan 4.420 nan 0.000 0.217 191 P C 1.710 178.969 177.300 -0.069 0.000 1.150 191 P CA 2.012 65.064 63.100 -0.080 0.000 0.832 191 P CB -0.235 31.433 31.700 -0.054 0.000 0.787 192 T N -5.471 109.031 114.554 -0.087 0.000 3.107 192 T HA 0.223 4.573 4.350 0.001 0.000 0.249 192 T C 0.734 175.395 174.700 -0.065 0.000 1.096 192 T CA 0.043 62.104 62.100 -0.065 0.000 1.012 192 T CB -0.674 68.155 68.868 -0.066 0.000 0.977 192 T HN -0.076 nan 8.240 nan 0.000 0.527 193 M N 0.848 120.390 119.600 -0.097 0.000 2.255 193 M HA 0.559 5.040 4.480 0.001 0.000 0.336 193 M C 1.736 178.012 176.300 -0.041 0.000 1.135 193 M CA -0.421 54.823 55.300 -0.094 0.000 1.145 193 M CB 0.989 33.491 32.600 -0.163 0.000 1.473 193 M HN 0.177 nan 8.290 nan 0.000 0.462 194 A N 2.232 125.046 122.820 -0.010 0.000 1.854 194 A HA 0.070 4.390 4.320 0.001 0.000 0.214 194 A C 0.592 178.204 177.584 0.047 0.000 1.192 194 A CA 1.220 53.297 52.037 0.066 0.000 0.611 194 A CB 0.043 19.147 19.000 0.174 0.000 0.832 194 A HN 0.594 nan 8.150 nan 0.000 0.442 195 L N 0.703 121.891 121.223 -0.060 0.000 2.442 195 L HA 0.521 4.862 4.340 0.001 0.000 0.261 195 L C -2.870 173.944 176.870 -0.093 0.000 1.000 195 L CA -2.240 52.565 54.840 -0.058 0.000 0.882 195 L CB 1.351 43.325 42.059 -0.141 0.000 1.207 195 L HN -0.047 nan 8.230 nan 0.000 0.443 196 P HA 0.239 nan 4.420 nan 0.000 0.269 196 P C -2.535 174.823 177.300 0.097 0.000 1.209 196 P CA -0.908 62.139 63.100 -0.089 0.000 0.776 196 P CB -0.182 31.444 31.700 -0.124 0.000 0.876 197 P HA -0.119 nan 4.420 nan 0.000 0.259 197 P C 0.403 177.968 177.300 0.443 0.000 1.155 197 P CA 0.562 63.836 63.100 0.290 0.000 0.759 197 P CB 0.009 31.972 31.700 0.438 0.000 0.753 198 C N 1.933 121.410 119.300 0.295 0.000 2.485 198 C HA -0.043 4.417 4.460 0.001 0.000 0.278 198 C C 1.086 176.162 174.990 0.143 0.000 1.356 198 C CA 0.550 59.659 59.018 0.151 0.000 1.747 198 C CB -1.504 26.211 27.740 -0.042 0.000 2.001 198 C HN 0.648 nan 8.230 nan 0.000 0.501 199 H N 0.457 119.831 119.070 0.507 0.000 2.788 199 H HA 0.144 4.701 4.556 0.001 0.000 0.254 199 H C 1.265 176.887 175.328 0.491 0.000 1.541 199 H CA -0.249 56.020 56.048 0.368 0.000 1.295 199 H CB 0.318 30.236 29.762 0.261 0.000 1.592 199 H HN 0.209 nan 8.280 nan 0.000 0.545 200 T N 1.716 116.566 114.554 0.492 0.000 2.720 200 T HA -0.117 4.234 4.350 0.001 0.000 0.268 200 T C 0.664 175.604 174.700 0.399 0.000 1.037 200 T CA 0.970 63.343 62.100 0.456 0.000 1.144 200 T CB 0.205 69.211 68.868 0.230 0.000 0.864 200 T HN 0.416 nan 8.240 nan 0.000 0.444 201 L N -0.010 121.416 121.223 0.339 0.000 2.724 201 L HA 0.534 4.874 4.340 0.001 0.000 0.258 201 L C -2.167 174.828 176.870 0.207 0.000 0.967 201 L CA -1.363 53.598 54.840 0.201 0.000 0.891 201 L CB 1.588 43.685 42.059 0.064 0.000 1.456 201 L HN 0.304 nan 8.230 nan 0.000 0.416 202 Y N 1.204 121.479 120.300 -0.042 0.000 2.562 202 Y HA 0.747 5.298 4.550 0.001 0.000 0.345 202 Y C -1.213 174.555 175.900 -0.220 0.000 1.045 202 Y CA -0.854 57.148 58.100 -0.163 0.000 1.028 202 Y CB 1.489 39.814 38.460 -0.224 0.000 1.297 202 Y HN 0.759 nan 8.280 nan 0.000 0.463 203 Q N 2.277 122.015 119.800 -0.103 0.000 2.331 203 Q HA 0.552 4.893 4.340 0.001 0.000 0.272 203 Q C -2.151 173.762 176.000 -0.144 0.000 1.062 203 Q CA -0.647 55.081 55.803 -0.124 0.000 0.806 203 Q CB 1.807 30.522 28.738 -0.038 0.000 1.312 203 Q HN 0.717 nan 8.270 nan 0.000 0.431 204 F N 2.179 122.194 119.950 0.108 0.000 2.380 204 F HA 0.561 5.088 4.527 0.001 0.000 0.321 204 F C -0.487 175.417 175.800 0.174 0.000 1.103 204 F CA -0.239 57.836 58.000 0.124 0.000 1.067 204 F CB 1.032 40.075 39.000 0.071 0.000 1.265 204 F HN 0.545 nan 8.300 nan 0.000 0.517 205 Y N 0.298 120.733 120.300 0.226 0.000 2.480 205 Y HA 0.611 5.161 4.550 0.001 0.000 0.329 205 Y C -2.080 173.865 175.900 0.074 0.000 1.127 205 Y CA -1.014 57.153 58.100 0.112 0.000 1.037 205 Y CB 1.317 39.824 38.460 0.078 0.000 1.320 205 Y HN 0.354 nan 8.280 nan 0.000 0.446 206 V N 6.736 126.368 119.914 -0.470 0.000 2.588 206 V HA 0.566 4.686 4.120 0.001 0.000 0.304 206 V C -0.991 174.790 176.094 -0.522 0.000 1.042 206 V CA -0.789 61.271 62.300 -0.399 0.000 0.877 206 V CB 1.892 33.484 31.823 -0.386 0.000 0.996 206 V HN 0.839 nan 8.190 nan 0.000 0.425 207 N N 2.609 121.171 118.700 -0.229 0.000 2.555 207 N HA 0.180 4.920 4.740 0.001 0.000 0.265 207 N C -1.101 174.442 175.510 0.054 0.000 1.135 207 N CA -0.382 52.664 53.050 -0.006 0.000 0.925 207 N CB 2.096 40.617 38.487 0.057 0.000 1.662 207 N HN 0.779 nan 8.380 nan 0.000 0.489 208 D N 1.962 122.424 120.400 0.103 0.000 2.911 208 D HA -0.168 4.472 4.640 0.001 0.000 0.227 208 D C 0.737 177.059 176.300 0.036 0.000 1.164 208 D CA 1.685 55.730 54.000 0.074 0.000 0.782 208 D CB -1.311 39.533 40.800 0.073 0.000 1.094 208 D HN 1.068 nan 8.370 nan 0.000 0.425 209 G N -0.126 108.672 108.800 -0.003 0.000 2.160 209 G HA2 -0.354 3.606 3.960 0.001 0.000 0.251 209 G HA3 -0.354 3.606 3.960 0.001 0.000 0.251 209 G C 0.139 175.027 174.900 -0.020 0.000 1.008 209 G CA 0.941 46.023 45.100 -0.030 0.000 0.724 209 G HN 0.464 nan 8.290 nan 0.000 0.514 210 K N -0.805 119.590 120.400 -0.008 0.000 2.316 210 K HA 0.695 5.015 4.320 0.001 0.000 0.251 210 K C -0.634 175.981 176.600 0.026 0.000 0.934 210 K CA -1.055 55.244 56.287 0.020 0.000 0.802 210 K CB 2.334 34.867 32.500 0.055 0.000 1.171 210 K HN 0.103 nan 8.250 nan 0.000 0.426 211 L N 1.523 122.770 121.223 0.041 0.000 2.282 211 L HA 0.408 4.749 4.340 0.001 0.000 0.288 211 L C -0.932 176.033 176.870 0.157 0.000 1.033 211 L CA 0.329 55.221 54.840 0.087 0.000 0.807 211 L CB 1.560 43.656 42.059 0.061 0.000 1.209 211 L HN 0.534 nan 8.230 nan 0.000 0.423 212 S N 5.079 120.924 115.700 0.241 0.000 2.600 212 S HA 0.760 5.231 4.470 0.001 0.000 0.300 212 S C -1.229 173.519 174.600 0.246 0.000 1.087 212 S CA -0.631 57.705 58.200 0.228 0.000 0.965 212 S CB 1.856 65.187 63.200 0.218 0.000 1.089 212 S HN 0.692 nan 8.310 nan 0.000 0.496 213 L N 2.150 123.471 121.223 0.163 0.000 2.464 213 L HA 0.545 4.885 4.340 0.001 0.000 0.266 213 L C -1.208 175.655 176.870 -0.013 0.000 0.965 213 L CA -0.349 54.520 54.840 0.048 0.000 0.833 213 L CB 1.882 43.961 42.059 0.033 0.000 1.296 213 L HN 0.718 nan 8.230 nan 0.000 0.405 214 Q N 4.629 124.371 119.800 -0.096 0.000 2.316 214 Q HA 0.543 4.884 4.340 0.001 0.000 0.264 214 Q C -1.948 173.966 176.000 -0.145 0.000 0.987 214 Q CA -0.640 55.059 55.803 -0.173 0.000 0.852 214 Q CB 2.204 30.859 28.738 -0.138 0.000 1.287 214 Q HN 0.737 nan 8.270 nan 0.000 0.448 215 L N 4.773 125.845 121.223 -0.252 0.000 2.346 215 L HA 0.469 4.809 4.340 0.001 0.000 0.276 215 L C -1.772 175.007 176.870 -0.153 0.000 1.006 215 L CA -0.904 53.798 54.840 -0.231 0.000 0.817 215 L CB 1.393 43.152 42.059 -0.500 0.000 1.272 215 L HN 0.848 nan 8.230 nan 0.000 0.421 216 Y N 4.395 124.624 120.300 -0.118 0.000 2.417 216 Y HA 0.281 4.832 4.550 0.001 0.000 0.336 216 Y C -0.186 175.717 175.900 0.006 0.000 0.961 216 Y CA -0.280 57.777 58.100 -0.071 0.000 1.215 216 Y CB 0.991 39.419 38.460 -0.053 0.000 1.120 216 Y HN 0.586 nan 8.280 nan 0.000 0.499 217 Q N 6.473 126.091 119.800 -0.303 0.000 2.372 217 Q HA 0.247 4.588 4.340 0.001 0.000 0.259 217 Q C 0.885 176.821 176.000 -0.107 0.000 0.993 217 Q CA -0.661 55.134 55.803 -0.013 0.000 0.854 217 Q CB 0.836 29.680 28.738 0.177 0.000 1.231 217 Q HN 0.962 nan 8.270 nan 0.000 0.462 218 R N 1.444 121.987 120.500 0.072 0.000 2.120 218 R HA 0.036 4.376 4.340 0.001 0.000 0.234 218 R C 0.405 176.827 176.300 0.203 0.000 1.123 218 R CA 0.862 57.050 56.100 0.147 0.000 0.975 218 R CB 0.164 30.582 30.300 0.197 0.000 0.866 218 R HN 0.295 nan 8.270 nan 0.000 0.446 219 S N -0.824 115.019 115.700 0.239 0.000 2.540 219 S HA 0.733 5.203 4.470 0.001 0.000 0.275 219 S C -1.780 173.012 174.600 0.320 0.000 1.123 219 S CA -0.297 58.083 58.200 0.300 0.000 0.907 219 S CB 2.052 65.428 63.200 0.293 0.000 1.081 219 S HN 0.464 nan 8.310 nan 0.000 0.476 220 A N 2.705 125.689 122.820 0.272 0.000 2.517 220 A HA 0.583 4.904 4.320 0.001 0.000 0.297 220 A C -1.623 175.713 177.584 -0.412 0.000 1.050 220 A CA -0.606 51.497 52.037 0.109 0.000 0.694 220 A CB 1.582 20.755 19.000 0.289 0.000 1.277 220 A HN 0.702 nan 8.150 nan 0.000 0.400 221 D N 3.393 123.658 120.400 -0.225 0.000 2.428 221 D HA 0.239 4.879 4.640 0.001 0.000 0.221 221 D C 1.111 177.414 176.300 0.005 0.000 1.123 221 D CA -0.485 53.375 54.000 -0.234 0.000 0.869 221 D CB 0.418 41.308 40.800 0.150 0.000 1.032 221 D HN 0.321 nan 8.370 nan 0.000 0.506 222 I N 3.666 124.203 120.570 -0.055 0.000 2.151 222 I HA -0.272 3.898 4.170 0.001 0.000 0.243 222 I C 1.977 178.308 176.117 0.357 0.000 1.080 222 I CA 1.060 62.416 61.300 0.094 0.000 1.339 222 I CB -1.103 36.868 38.000 -0.049 0.000 1.039 222 I HN 0.401 nan 8.210 nan 0.000 0.409 223 F N 1.373 121.455 119.950 0.219 0.000 2.074 223 F HA -0.107 4.421 4.527 0.001 0.000 0.293 223 F C 2.362 178.279 175.800 0.195 0.000 1.116 223 F CA 1.667 59.813 58.000 0.243 0.000 1.212 223 F CB -0.368 38.758 39.000 0.210 0.000 0.998 223 F HN -0.130 nan 8.300 nan 0.000 0.471 224 L N -1.121 120.134 121.223 0.052 0.000 2.298 224 L HA 0.163 4.504 4.340 0.001 0.000 0.209 224 L C 2.541 179.427 176.870 0.026 0.000 1.084 224 L CA 0.786 55.580 54.840 -0.077 0.000 0.816 224 L CB -1.216 40.858 42.059 0.026 0.000 0.967 224 L HN 0.284 nan 8.230 nan 0.000 0.460 225 G N 0.082 108.961 108.800 0.133 0.000 2.456 225 G HA2 -0.126 3.834 3.960 0.001 0.000 0.213 225 G HA3 -0.126 3.834 3.960 0.001 0.000 0.213 225 G C 1.540 176.613 174.900 0.288 0.000 1.215 225 G CA 0.680 45.890 45.100 0.183 0.000 0.805 225 G HN 0.054 nan 8.290 nan 0.000 0.537 226 V N 2.421 122.518 119.914 0.305 0.000 2.317 226 V HA -0.168 3.952 4.120 0.001 0.000 0.251 226 V C 0.310 176.531 176.094 0.211 0.000 1.065 226 V CA 2.435 64.955 62.300 0.366 0.000 1.049 226 V CB -1.391 30.701 31.823 0.449 0.000 0.651 226 V HN 0.293 nan 8.190 nan 0.000 0.450 227 P HA -0.147 nan 4.420 nan 0.000 0.216 227 P C 1.523 178.811 177.300 -0.020 0.000 1.150 227 P CA 1.608 64.615 63.100 -0.154 0.000 0.843 227 P CB -0.100 31.488 31.700 -0.187 0.000 0.787 228 F N -0.340 119.606 119.950 -0.007 0.000 2.118 228 F HA -0.063 4.465 4.527 0.001 0.000 0.293 228 F C 2.111 177.961 175.800 0.083 0.000 1.102 228 F CA 1.406 59.432 58.000 0.045 0.000 1.247 228 F CB -1.591 37.459 39.000 0.084 0.000 1.017 228 F HN -0.101 nan 8.300 nan 0.000 0.475 229 N N 0.556 119.493 118.700 0.396 0.000 2.132 229 N HA -0.237 4.503 4.740 0.001 0.000 0.191 229 N C 1.866 177.491 175.510 0.191 0.000 1.015 229 N CA 1.558 54.817 53.050 0.348 0.000 0.864 229 N CB -0.344 38.458 38.487 0.526 0.000 1.006 229 N HN 0.232 nan 8.380 nan 0.000 0.430 230 I N 0.973 121.626 120.570 0.139 0.000 2.202 230 I HA -0.228 3.942 4.170 0.001 0.000 0.242 230 I C 2.548 178.421 176.117 -0.408 0.000 1.091 230 I CA 0.834 62.068 61.300 -0.109 0.000 1.368 230 I CB -0.395 37.510 38.000 -0.157 0.000 1.058 230 I HN 0.179 nan 8.210 nan 0.000 0.410 231 A N 0.294 122.955 122.820 -0.264 0.000 1.902 231 A HA -0.177 4.144 4.320 0.001 0.000 0.217 231 A C 2.495 180.050 177.584 -0.048 0.000 1.181 231 A CA 2.093 54.012 52.037 -0.197 0.000 0.623 231 A CB -0.706 18.287 19.000 -0.012 0.000 0.818 231 A HN 0.390 nan 8.150 nan 0.000 0.443 232 S N -1.039 114.621 115.700 -0.067 0.000 2.359 232 S HA -0.184 4.287 4.470 0.001 0.000 0.224 232 S C 1.794 176.166 174.600 -0.380 0.000 1.035 232 S CA 1.803 59.906 58.200 -0.161 0.000 1.018 232 S CB -0.607 62.492 63.200 -0.169 0.000 0.876 232 S HN 0.688 nan 8.310 nan 0.000 0.448 233 Y N 1.235 121.293 120.300 -0.403 0.000 2.457 233 Y HA 0.210 4.760 4.550 0.001 0.000 0.292 233 Y C 2.486 177.986 175.900 -0.667 0.000 1.125 233 Y CA 0.342 58.095 58.100 -0.579 0.000 1.254 233 Y CB -0.483 37.562 38.460 -0.692 0.000 1.012 233 Y HN 0.269 nan 8.280 nan 0.000 0.555 234 A N -0.383 122.049 122.820 -0.647 0.000 1.968 234 A HA -0.102 4.219 4.320 0.001 0.000 0.217 234 A C 2.059 179.743 177.584 0.166 0.000 1.169 234 A CA 1.155 52.964 52.037 -0.381 0.000 0.638 234 A CB -0.746 17.888 19.000 -0.610 0.000 0.812 234 A HN 0.401 nan 8.150 nan 0.000 0.446 235 L N -0.687 120.673 121.223 0.229 0.000 2.072 235 L HA -0.034 4.307 4.340 0.001 0.000 0.205 235 L C 2.163 179.110 176.870 0.127 0.000 1.079 235 L CA 1.808 56.828 54.840 0.299 0.000 0.752 235 L CB -0.656 41.539 42.059 0.226 0.000 0.906 235 L HN 0.323 nan 8.230 nan 0.000 0.436 236 L N -0.787 120.432 121.223 -0.006 0.000 2.083 236 L HA -0.177 4.164 4.340 0.001 0.000 0.209 236 L C 2.275 179.190 176.870 0.074 0.000 1.083 236 L CA 2.424 57.251 54.840 -0.021 0.000 0.752 236 L CB -1.180 40.779 42.059 -0.167 0.000 0.899 236 L HN 0.341 nan 8.230 nan 0.000 0.433 237 T N -1.257 113.353 114.554 0.092 0.000 2.746 237 T HA -0.194 4.157 4.350 0.001 0.000 0.267 237 T C 1.786 176.545 174.700 0.098 0.000 1.039 237 T CA 1.620 63.808 62.100 0.146 0.000 1.142 237 T CB -0.447 68.482 68.868 0.102 0.000 0.866 237 T HN 0.489 nan 8.240 nan 0.000 0.444 238 H N 0.787 119.911 119.070 0.090 0.000 2.293 238 H HA 0.056 4.613 4.556 0.001 0.000 0.300 238 H C 2.443 177.784 175.328 0.021 0.000 1.082 238 H CA 1.204 57.295 56.048 0.072 0.000 1.308 238 H CB -0.458 29.347 29.762 0.071 0.000 1.375 238 H HN 0.273 nan 8.280 nan 0.000 0.495 239 L N 0.110 121.386 121.223 0.089 0.000 1.990 239 L HA -0.197 4.144 4.340 0.001 0.000 0.213 239 L C 2.780 179.603 176.870 -0.078 0.000 1.072 239 L CA 1.044 55.831 54.840 -0.089 0.000 0.755 239 L CB -0.575 41.370 42.059 -0.190 0.000 0.889 239 L HN 0.068 nan 8.230 nan 0.000 0.432 240 V N 0.010 119.889 119.914 -0.057 0.000 2.407 240 V HA -0.300 3.820 4.120 0.001 0.000 0.248 240 V C 2.738 178.778 176.094 -0.090 0.000 1.055 240 V CA 1.771 63.998 62.300 -0.122 0.000 1.049 240 V CB -0.945 30.789 31.823 -0.148 0.000 0.662 240 V HN 0.498 nan 8.190 nan 0.000 0.455 241 A N -0.323 122.491 122.820 -0.009 0.000 1.877 241 A HA -0.308 4.013 4.320 0.001 0.000 0.216 241 A C 2.112 179.719 177.584 0.039 0.000 1.186 241 A CA 2.335 54.374 52.037 0.003 0.000 0.620 241 A CB -0.883 18.133 19.000 0.025 0.000 0.822 241 A HN 0.742 nan 8.150 nan 0.000 0.443 242 H N 0.063 119.124 119.070 -0.014 0.000 2.319 242 H HA -0.192 4.365 4.556 0.001 0.000 0.299 242 H C 2.017 177.372 175.328 0.045 0.000 1.092 242 H CA 2.320 58.380 56.048 0.018 0.000 1.302 242 H CB -0.179 29.569 29.762 -0.024 0.000 1.373 242 H HN 0.606 nan 8.280 nan 0.000 0.497 243 E N -0.477 119.722 120.200 -0.003 0.000 2.153 243 E HA -0.122 4.229 4.350 0.001 0.000 0.194 243 E C 1.400 177.939 176.600 -0.102 0.000 0.988 243 E CA 1.600 57.956 56.400 -0.074 0.000 0.811 243 E CB -0.505 29.097 29.700 -0.164 0.000 0.746 243 E HN 0.543 nan 8.360 nan 0.000 0.466 244 C N 0.244 119.478 119.300 -0.111 0.000 2.697 244 C HA 0.479 4.939 4.460 0.001 0.000 0.267 244 C C 1.457 176.383 174.990 -0.106 0.000 1.278 244 C CA 0.146 59.090 59.018 -0.123 0.000 1.708 244 C CB -0.947 26.703 27.740 -0.150 0.000 1.860 244 C HN 0.709 nan 8.230 nan 0.000 0.589 245 G N 1.287 110.034 108.800 -0.087 0.000 2.221 245 G HA2 -0.247 3.713 3.960 0.001 0.000 0.265 245 G HA3 -0.247 3.713 3.960 0.001 0.000 0.265 245 G C -0.201 174.670 174.900 -0.049 0.000 1.041 245 G CA 0.225 45.282 45.100 -0.072 0.000 0.807 245 G HN 0.541 nan 8.290 nan 0.000 0.502 246 L N -0.717 120.483 121.223 -0.039 0.000 2.304 246 L HA 0.643 4.983 4.340 0.001 0.000 0.268 246 L C 0.754 177.626 176.870 0.003 0.000 1.010 246 L CA -1.273 53.548 54.840 -0.032 0.000 0.813 246 L CB 0.967 42.993 42.059 -0.056 0.000 1.315 246 L HN 0.026 nan 8.230 nan 0.000 0.445 247 E N 0.120 120.325 120.200 0.008 0.000 2.342 247 E HA 0.266 4.617 4.350 0.001 0.000 0.257 247 E C -0.977 175.633 176.600 0.017 0.000 1.150 247 E CA -0.441 55.975 56.400 0.027 0.000 0.926 247 E CB 2.100 31.818 29.700 0.031 0.000 1.074 247 E HN 0.144 nan 8.360 nan 0.000 0.449 248 V N 0.754 120.674 119.914 0.010 0.000 2.481 248 V HA 0.460 4.580 4.120 0.001 0.000 0.286 248 V C 0.628 176.730 176.094 0.013 0.000 1.042 248 V CA 0.360 62.639 62.300 -0.036 0.000 0.928 248 V CB 1.426 33.143 31.823 -0.176 0.000 0.986 248 V HN 0.781 nan 8.190 nan 0.000 0.462 249 G N 4.652 113.476 108.800 0.039 0.000 3.374 249 G HA2 0.441 4.402 3.960 0.001 0.000 0.200 249 G HA3 0.441 4.402 3.960 0.001 0.000 0.200 249 G C -0.204 174.751 174.900 0.091 0.000 1.801 249 G CA 0.059 45.205 45.100 0.077 0.000 0.842 249 G HN 0.747 nan 8.290 nan 0.000 0.688 250 E N -1.177 119.092 120.200 0.115 0.000 2.343 250 E HA 0.521 4.872 4.350 0.001 0.000 0.270 250 E C -1.923 174.794 176.600 0.196 0.000 0.895 250 E CA -0.957 55.531 56.400 0.147 0.000 0.767 250 E CB 2.512 32.272 29.700 0.101 0.000 1.248 250 E HN 0.184 nan 8.360 nan 0.000 0.440 251 F N 2.707 122.723 119.950 0.111 0.000 2.371 251 F HA 0.437 4.964 4.527 0.001 0.000 0.363 251 F C -1.208 174.680 175.800 0.147 0.000 1.122 251 F CA -1.106 56.957 58.000 0.105 0.000 1.129 251 F CB 0.412 39.475 39.000 0.106 0.000 1.173 251 F HN 0.398 nan 8.300 nan 0.000 0.489 252 I N 6.449 126.719 120.570 -0.500 0.000 2.315 252 I HA 0.201 4.371 4.170 0.001 0.000 0.291 252 I C -0.458 175.169 176.117 -0.817 0.000 1.006 252 I CA -0.191 60.809 61.300 -0.499 0.000 1.265 252 I CB 0.971 38.800 38.000 -0.285 0.000 1.387 252 I HN 0.578 nan 8.210 nan 0.000 0.475 253 H N 4.857 123.457 119.070 -0.782 0.000 2.581 253 H HA 0.430 4.986 4.556 0.001 0.000 0.308 253 H C -0.788 174.207 175.328 -0.555 0.000 1.040 253 H CA -0.542 55.067 56.048 -0.731 0.000 1.231 253 H CB 0.749 30.245 29.762 -0.443 0.000 1.396 253 H HN 0.559 nan 8.280 nan 0.000 0.467 254 T N 5.437 119.803 114.554 -0.313 0.000 2.867 254 T HA 0.264 4.615 4.350 0.001 0.000 0.282 254 T C -0.754 173.606 174.700 -0.567 0.000 1.000 254 T CA -0.306 61.598 62.100 -0.326 0.000 1.042 254 T CB 0.530 69.289 68.868 -0.182 0.000 0.973 254 T HN 0.267 nan 8.240 nan 0.000 0.465 255 F N 0.361 120.152 119.950 -0.264 0.000 2.538 255 F HA 0.646 5.173 4.527 0.001 0.000 0.325 255 F C 1.086 176.643 175.800 -0.405 0.000 1.066 255 F CA -0.703 57.116 58.000 -0.302 0.000 0.946 255 F CB 1.765 40.672 39.000 -0.154 0.000 1.199 255 F HN 0.689 nan 8.300 nan 0.000 0.473 256 G N 0.110 108.852 108.800 -0.097 0.000 2.543 256 G HA2 0.030 3.991 3.960 0.001 0.000 0.221 256 G HA3 0.030 3.991 3.960 0.001 0.000 0.221 256 G C -0.804 174.255 174.900 0.264 0.000 1.902 256 G CA 0.030 45.127 45.100 -0.006 0.000 0.838 256 G HN 0.552 nan 8.290 nan 0.000 0.650 257 D N 1.036 121.645 120.400 0.349 0.000 2.479 257 D HA 0.543 5.183 4.640 0.001 0.000 0.218 257 D C 0.207 176.644 176.300 0.228 0.000 1.131 257 D CA -0.392 53.798 54.000 0.318 0.000 0.916 257 D CB 0.672 41.615 40.800 0.239 0.000 1.022 257 D HN 0.350 nan 8.370 nan 0.000 0.515 258 A N 4.607 127.458 122.820 0.051 0.000 2.362 258 A HA 0.489 4.810 4.320 0.001 0.000 0.276 258 A C -0.343 177.194 177.584 -0.079 0.000 1.153 258 A CA -0.391 51.529 52.037 -0.196 0.000 0.813 258 A CB 0.235 18.908 19.000 -0.545 0.000 1.081 258 A HN 0.777 nan 8.150 nan 0.000 0.507 259 H N 0.799 119.747 119.070 -0.203 0.000 2.961 259 H HA 0.671 5.227 4.556 0.001 0.000 0.371 259 H C -2.172 173.026 175.328 -0.216 0.000 1.190 259 H CA -1.174 54.735 56.048 -0.232 0.000 1.138 259 H CB 1.256 30.831 29.762 -0.311 0.000 1.816 259 H HN 0.501 nan 8.280 nan 0.000 0.551 260 L N 2.697 123.871 121.223 -0.081 0.000 2.333 260 L HA 0.314 4.655 4.340 0.001 0.000 0.280 260 L C -1.036 175.800 176.870 -0.057 0.000 1.004 260 L CA -0.967 53.851 54.840 -0.036 0.000 0.820 260 L CB 1.160 43.222 42.059 0.005 0.000 1.247 260 L HN 0.524 nan 8.230 nan 0.000 0.416 261 Y N 2.665 122.961 120.300 -0.007 0.000 2.346 261 Y HA 0.040 4.590 4.550 0.001 0.000 0.330 261 Y C 1.346 177.188 175.900 -0.096 0.000 1.178 261 Y CA -0.130 57.899 58.100 -0.118 0.000 1.331 261 Y CB 1.257 39.508 38.460 -0.348 0.000 1.253 261 Y HN 0.470 nan 8.280 nan 0.000 0.529 262 V N -0.167 119.859 119.914 0.187 0.000 2.546 262 V HA -0.334 3.787 4.120 0.001 0.000 0.254 262 V C 1.294 177.455 176.094 0.112 0.000 1.076 262 V CA 2.108 64.546 62.300 0.230 0.000 1.087 262 V CB -0.600 31.414 31.823 0.318 0.000 0.674 262 V HN 0.920 nan 8.190 nan 0.000 0.470 263 N N -0.195 118.532 118.700 0.044 0.000 2.362 263 N HA -0.029 4.712 4.740 0.001 0.000 0.211 263 N C 0.872 176.497 175.510 0.193 0.000 1.170 263 N CA 0.641 53.734 53.050 0.071 0.000 0.828 263 N CB -0.892 37.637 38.487 0.070 0.000 1.034 263 N HN 0.828 nan 8.380 nan 0.000 0.475 264 H N -0.772 118.293 119.070 -0.009 0.000 3.233 264 H HA 0.301 4.858 4.556 0.001 0.000 0.263 264 H C 1.425 176.590 175.328 -0.272 0.000 1.168 264 H CA -0.406 55.526 56.048 -0.194 0.000 1.159 264 H CB 0.880 30.539 29.762 -0.171 0.000 1.593 264 H HN -0.004 nan 8.280 nan 0.000 0.580 265 L N 0.722 121.920 121.223 -0.043 0.000 2.042 265 L HA -0.186 4.154 4.340 0.001 0.000 0.210 265 L C 1.736 178.535 176.870 -0.118 0.000 1.076 265 L CA 1.328 56.105 54.840 -0.106 0.000 0.749 265 L CB -0.234 41.757 42.059 -0.113 0.000 0.893 265 L HN 0.362 nan 8.230 nan 0.000 0.432 266 D N -0.340 120.006 120.400 -0.090 0.000 2.178 266 D HA -0.170 4.470 4.640 0.001 0.000 0.202 266 D C 2.279 178.513 176.300 -0.111 0.000 0.974 266 D CA 1.149 55.102 54.000 -0.078 0.000 0.841 266 D CB 0.006 40.780 40.800 -0.044 0.000 0.953 266 D HN 0.377 nan 8.370 nan 0.000 0.478 267 Q N 0.379 120.061 119.800 -0.198 0.000 2.083 267 Q HA -0.060 4.280 4.340 0.001 0.000 0.198 267 Q C 2.122 177.957 176.000 -0.275 0.000 0.969 267 Q CA 0.437 56.073 55.803 -0.278 0.000 0.838 267 Q CB -0.173 28.228 28.738 -0.563 0.000 0.900 267 Q HN 0.202 nan 8.270 nan 0.000 0.436 268 I N 0.781 121.138 120.570 -0.355 0.000 2.252 268 I HA -0.249 3.921 4.170 0.001 0.000 0.245 268 I C 1.448 177.524 176.117 -0.068 0.000 1.102 268 I CA 1.590 62.797 61.300 -0.154 0.000 1.385 268 I CB -0.065 37.863 38.000 -0.121 0.000 1.064 268 I HN 0.039 nan 8.210 nan 0.000 0.414 269 K N -0.002 120.345 120.400 -0.089 0.000 2.097 269 K HA -0.210 4.111 4.320 0.001 0.000 0.206 269 K C 2.169 178.748 176.600 -0.035 0.000 1.049 269 K CA 1.403 57.653 56.287 -0.062 0.000 0.933 269 K CB -0.276 32.185 32.500 -0.065 0.000 0.717 269 K HN 0.337 nan 8.250 nan 0.000 0.442 270 E N 1.395 121.578 120.200 -0.030 0.000 2.051 270 E HA -0.256 4.094 4.350 0.001 0.000 0.192 270 E C 2.069 178.673 176.600 0.006 0.000 0.991 270 E CA 1.399 57.797 56.400 -0.004 0.000 0.799 270 E CB 0.049 29.754 29.700 0.008 0.000 0.748 270 E HN 0.312 nan 8.360 nan 0.000 0.449 271 Q N 0.230 120.047 119.800 0.029 0.000 2.135 271 Q HA -0.142 4.198 4.340 0.001 0.000 0.204 271 Q C 2.472 178.466 176.000 -0.009 0.000 0.981 271 Q CA 1.307 57.131 55.803 0.035 0.000 0.856 271 Q CB -0.138 28.690 28.738 0.151 0.000 0.902 271 Q HN 0.312 nan 8.270 nan 0.000 0.425 272 L N 0.670 121.891 121.223 -0.002 0.000 2.353 272 L HA -0.127 4.213 4.340 0.001 0.000 0.220 272 L C 2.215 179.069 176.870 -0.027 0.000 1.133 272 L CA 1.111 55.940 54.840 -0.019 0.000 0.798 272 L CB -0.309 41.731 42.059 -0.031 0.000 0.922 272 L HN 0.301 nan 8.230 nan 0.000 0.445 273 S N -1.360 114.325 115.700 -0.025 0.000 2.575 273 S HA 0.109 4.579 4.470 0.001 0.000 0.215 273 S C 0.840 175.426 174.600 -0.022 0.000 0.966 273 S CA -0.465 57.726 58.200 -0.014 0.000 0.911 273 S CB 0.027 63.228 63.200 0.002 0.000 0.780 273 S HN 0.300 nan 8.310 nan 0.000 0.514 274 R N 1.158 121.603 120.500 -0.091 0.000 2.536 274 R HA 0.511 4.852 4.340 0.001 0.000 0.279 274 R C -0.751 175.454 176.300 -0.158 0.000 1.001 274 R CA -0.298 55.673 56.100 -0.215 0.000 1.027 274 R CB 0.972 30.896 30.300 -0.626 0.000 1.096 274 R HN 0.117 nan 8.270 nan 0.000 0.502 275 T N 3.605 118.117 114.554 -0.071 0.000 2.756 275 T HA 0.263 4.613 4.350 0.001 0.000 0.290 275 T C -2.341 172.386 174.700 0.045 0.000 0.985 275 T CA -1.722 60.390 62.100 0.020 0.000 0.955 275 T CB 1.407 70.328 68.868 0.089 0.000 0.930 275 T HN 0.295 nan 8.240 nan 0.000 0.451 276 P HA 0.096 nan 4.420 nan 0.000 0.264 276 P C 0.140 177.506 177.300 0.111 0.000 1.179 276 P CA 0.023 63.161 63.100 0.062 0.000 0.763 276 P CB 0.640 32.380 31.700 0.067 0.000 0.806 277 R N 3.196 123.774 120.500 0.129 0.000 2.797 277 R HA 0.536 4.876 4.340 0.001 0.000 0.251 277 R C -2.257 174.096 176.300 0.089 0.000 1.107 277 R CA -2.045 54.122 56.100 0.111 0.000 1.084 277 R CB -0.263 30.104 30.300 0.111 0.000 1.205 277 R HN 0.299 nan 8.270 nan 0.000 0.515 278 P HA -0.008 nan 4.420 nan 0.000 0.267 278 P C -1.033 176.319 177.300 0.087 0.000 1.200 278 P CA 0.228 63.371 63.100 0.072 0.000 0.772 278 P CB 0.560 32.293 31.700 0.055 0.000 0.855 279 A N 4.497 127.375 122.820 0.096 0.000 2.322 279 A HA 0.505 4.826 4.320 0.001 0.000 0.269 279 A C -1.970 175.681 177.584 0.113 0.000 1.094 279 A CA -1.214 50.892 52.037 0.116 0.000 0.807 279 A CB -0.763 18.302 19.000 0.109 0.000 1.047 279 A HN 0.432 nan 8.150 nan 0.000 0.487 280 P HA 0.248 nan 4.420 nan 0.000 0.272 280 P C -0.405 176.921 177.300 0.044 0.000 1.240 280 P CA 0.038 63.191 63.100 0.089 0.000 0.791 280 P CB 0.649 32.396 31.700 0.077 0.000 0.978 281 T N 1.288 115.830 114.554 -0.021 0.000 2.829 281 T HA 0.417 4.767 4.350 0.001 0.000 0.280 281 T C -0.265 174.331 174.700 -0.173 0.000 0.999 281 T CA -0.340 61.735 62.100 -0.043 0.000 0.983 281 T CB 0.683 69.544 68.868 -0.011 0.000 0.968 281 T HN 0.226 nan 8.240 nan 0.000 0.446 282 L N 3.344 124.414 121.223 -0.256 0.000 2.325 282 L HA 0.614 4.954 4.340 0.001 0.000 0.279 282 L C -0.304 176.409 176.870 -0.261 0.000 1.054 282 L CA -0.108 54.473 54.840 -0.432 0.000 0.804 282 L CB 1.374 42.967 42.059 -0.777 0.000 1.200 282 L HN 0.629 nan 8.230 nan 0.000 0.436 283 Q N 3.970 123.639 119.800 -0.218 0.000 2.274 283 Q HA 0.563 4.903 4.340 0.001 0.000 0.268 283 Q C -1.912 174.015 176.000 -0.123 0.000 1.015 283 Q CA -0.500 55.226 55.803 -0.128 0.000 0.775 283 Q CB 1.470 30.156 28.738 -0.088 0.000 1.256 283 Q HN 0.706 nan 8.270 nan 0.000 0.442 284 L N 2.151 123.303 121.223 -0.119 0.000 2.334 284 L HA 0.492 4.833 4.340 0.001 0.000 0.272 284 L C 0.250 177.035 176.870 -0.141 0.000 1.020 284 L CA -1.191 53.561 54.840 -0.147 0.000 0.812 284 L CB 1.150 43.028 42.059 -0.301 0.000 1.264 284 L HN 0.604 nan 8.230 nan 0.000 0.439 285 N N 3.312 121.909 118.700 -0.170 0.000 2.417 285 N HA 0.009 4.749 4.740 0.001 0.000 0.272 285 N C -1.611 173.874 175.510 -0.040 0.000 1.304 285 N CA -1.243 51.714 53.050 -0.155 0.000 0.906 285 N CB 0.981 39.279 38.487 -0.315 0.000 1.135 285 N HN 0.369 nan 8.380 nan 0.000 0.483 286 P HA -0.088 nan 4.420 nan 0.000 0.217 286 P C 0.298 177.632 177.300 0.057 0.000 1.151 286 P CA 1.025 64.179 63.100 0.090 0.000 0.828 286 P CB 0.538 32.289 31.700 0.085 0.000 0.788 287 D N 0.315 120.744 120.400 0.048 0.000 2.103 287 D HA -0.080 4.560 4.640 0.001 0.000 0.199 287 D C 1.114 177.498 176.300 0.139 0.000 0.978 287 D CA 1.063 55.121 54.000 0.097 0.000 0.829 287 D CB -0.233 40.595 40.800 0.047 0.000 0.981 287 D HN 0.264 nan 8.370 nan 0.000 0.464 288 K N 0.528 120.958 120.400 0.049 0.000 2.234 288 K HA 0.068 4.389 4.320 0.001 0.000 0.282 288 K C 0.490 177.235 176.600 0.242 0.000 1.039 288 K CA -0.062 56.302 56.287 0.127 0.000 0.928 288 K CB 0.761 33.245 32.500 -0.025 0.000 1.039 288 K HN 0.042 nan 8.250 nan 0.000 0.470 289 H N 1.209 120.468 119.070 0.316 0.000 3.255 289 H HA 0.012 4.568 4.556 0.001 0.000 0.256 289 H C -0.434 174.995 175.328 0.169 0.000 1.049 289 H CA -0.201 55.990 56.048 0.237 0.000 1.202 289 H CB 0.835 30.578 29.762 -0.032 0.000 1.497 289 H HN 0.636 nan 8.280 nan 0.000 0.503 290 D N 2.587 123.160 120.400 0.288 0.000 2.416 290 D HA 0.004 4.644 4.640 0.001 0.000 0.240 290 D C 1.648 178.020 176.300 0.119 0.000 1.250 290 D CA -0.261 53.826 54.000 0.145 0.000 0.967 290 D CB 0.182 41.081 40.800 0.165 0.000 1.059 290 D HN 0.406 nan 8.370 nan 0.000 0.512 291 I N -0.045 120.383 120.570 -0.236 0.000 2.657 291 I HA -0.204 3.966 4.170 0.001 0.000 0.261 291 I C 1.059 177.077 176.117 -0.165 0.000 1.212 291 I CA 0.957 61.917 61.300 -0.567 0.000 1.453 291 I CB -0.359 37.216 38.000 -0.708 0.000 1.092 291 I HN 0.045 nan 8.210 nan 0.000 0.452 292 F N 1.508 121.505 119.950 0.078 0.000 2.558 292 F HA 0.018 4.545 4.527 0.001 0.000 0.298 292 F C 1.454 177.337 175.800 0.138 0.000 1.119 292 F CA 0.615 58.692 58.000 0.128 0.000 1.451 292 F CB -0.522 38.525 39.000 0.078 0.000 1.091 292 F HN 0.170 nan 8.300 nan 0.000 0.563 293 D N -0.778 119.828 120.400 0.342 0.000 2.491 293 D HA 0.052 4.693 4.640 0.001 0.000 0.228 293 D C -0.058 176.456 176.300 0.357 0.000 1.183 293 D CA 0.125 54.273 54.000 0.247 0.000 0.827 293 D CB -0.107 40.805 40.800 0.187 0.000 0.989 293 D HN -0.010 nan 8.370 nan 0.000 0.494 294 F N 1.130 121.180 119.950 0.166 0.000 2.370 294 F HA 0.336 4.863 4.527 0.001 0.000 0.324 294 F C 0.747 176.666 175.800 0.199 0.000 1.116 294 F CA -0.791 57.289 58.000 0.134 0.000 1.123 294 F CB 1.176 40.227 39.000 0.084 0.000 1.238 294 F HN -0.216 nan 8.300 nan 0.000 0.536 295 D N 0.468 120.976 120.400 0.179 0.000 2.596 295 D HA 0.283 4.923 4.640 0.001 0.000 0.234 295 D C 0.877 177.208 176.300 0.052 0.000 1.181 295 D CA -0.464 53.632 54.000 0.160 0.000 0.856 295 D CB 1.239 42.117 40.800 0.130 0.000 1.498 295 D HN 0.243 nan 8.370 nan 0.000 0.446 296 M N 1.657 121.284 119.600 0.045 0.000 2.345 296 M HA -0.290 4.190 4.480 0.001 0.000 0.253 296 M C 1.784 178.060 176.300 -0.040 0.000 1.068 296 M CA 2.287 57.578 55.300 -0.015 0.000 1.069 296 M CB -1.833 30.771 32.600 0.007 0.000 1.292 296 M HN 0.668 nan 8.290 nan 0.000 0.430 297 K N -0.401 119.974 120.400 -0.042 0.000 2.286 297 K HA -0.162 4.158 4.320 0.001 0.000 0.203 297 K C 0.991 177.517 176.600 -0.124 0.000 1.045 297 K CA 1.732 57.977 56.287 -0.070 0.000 0.935 297 K CB -0.489 31.974 32.500 -0.062 0.000 0.737 297 K HN 0.371 nan 8.250 nan 0.000 0.460 298 D N 0.671 120.954 120.400 -0.194 0.000 2.363 298 D HA 0.089 4.729 4.640 0.001 0.000 0.220 298 D C 0.212 176.415 176.300 -0.162 0.000 0.994 298 D CA 0.667 54.460 54.000 -0.346 0.000 0.890 298 D CB 0.144 40.388 40.800 -0.928 0.000 0.906 298 D HN 0.333 nan 8.370 nan 0.000 0.530 299 I N 1.553 122.083 120.570 -0.067 0.000 2.478 299 I HA 0.186 4.356 4.170 0.001 0.000 0.287 299 I C -0.363 175.741 176.117 -0.022 0.000 1.042 299 I CA -0.878 60.405 61.300 -0.029 0.000 1.067 299 I CB 1.929 39.927 38.000 -0.003 0.000 1.233 299 I HN -0.301 nan 8.210 nan 0.000 0.431 300 K N 6.313 126.687 120.400 -0.043 0.000 2.378 300 K HA 0.606 4.926 4.320 0.001 0.000 0.252 300 K C -1.795 174.747 176.600 -0.096 0.000 0.931 300 K CA -0.866 55.405 56.287 -0.027 0.000 0.794 300 K CB 3.082 35.557 32.500 -0.042 0.000 1.181 300 K HN 0.436 nan 8.250 nan 0.000 0.425 301 L N 3.663 124.823 121.223 -0.106 0.000 2.289 301 L HA 0.441 4.781 4.340 0.001 0.000 0.285 301 L C -1.030 175.751 176.870 -0.150 0.000 1.049 301 L CA -0.505 54.156 54.840 -0.297 0.000 0.804 301 L CB 0.782 42.503 42.059 -0.564 0.000 1.195 301 L HN 0.675 nan 8.230 nan 0.000 0.428 302 L N 4.709 125.852 121.223 -0.133 0.000 2.333 302 L HA 0.539 4.880 4.340 0.001 0.000 0.269 302 L C 0.322 177.186 176.870 -0.011 0.000 1.010 302 L CA -1.115 53.693 54.840 -0.053 0.000 0.818 302 L CB 1.420 43.450 42.059 -0.047 0.000 1.306 302 L HN 0.637 nan 8.230 nan 0.000 0.430 303 N N 0.313 119.022 118.700 0.015 0.000 2.721 303 N HA -0.290 4.451 4.740 0.001 0.000 0.249 303 N C -0.811 174.746 175.510 0.078 0.000 1.072 303 N CA 0.811 53.880 53.050 0.031 0.000 0.710 303 N CB -1.417 37.083 38.487 0.022 0.000 0.993 303 N HN 0.549 nan 8.380 nan 0.000 0.547 304 Y N 1.686 121.950 120.300 -0.060 0.000 2.404 304 Y HA 0.366 4.917 4.550 0.001 0.000 0.344 304 Y C -0.143 175.739 175.900 -0.031 0.000 0.995 304 Y CA -1.129 56.936 58.100 -0.058 0.000 1.201 304 Y CB 0.678 39.078 38.460 -0.100 0.000 1.151 304 Y HN -0.012 nan 8.280 nan 0.000 0.517 305 D N 9.195 129.361 120.400 -0.389 0.000 2.400 305 D HA 0.300 4.941 4.640 0.001 0.000 0.272 305 D C -2.934 173.119 176.300 -0.412 0.000 1.220 305 D CA -1.863 51.928 54.000 -0.349 0.000 0.897 305 D CB 1.177 41.883 40.800 -0.156 0.000 1.134 305 D HN 0.305 nan 8.370 nan 0.000 0.507 306 P HA 0.251 nan 4.420 nan 0.000 0.282 306 P C -0.383 176.881 177.300 -0.059 0.000 1.287 306 P CA -0.436 62.472 63.100 -0.320 0.000 0.792 306 P CB 1.172 32.606 31.700 -0.443 0.000 1.163 307 Y N -0.318 119.917 120.300 -0.109 0.000 2.340 307 Y HA 0.286 4.836 4.550 0.001 0.000 0.327 307 Y C -1.323 174.556 175.900 -0.034 0.000 1.321 307 Y CA -1.913 56.157 58.100 -0.050 0.000 1.433 307 Y CB -0.675 37.780 38.460 -0.008 0.000 1.373 307 Y HN 0.292 nan 8.280 nan 0.000 0.538 308 P HA 0.103 nan 4.420 nan 0.000 0.270 308 P C -1.001 176.366 177.300 0.113 0.000 1.223 308 P CA -0.207 62.947 63.100 0.089 0.000 0.785 308 P CB 0.512 32.256 31.700 0.072 0.000 0.923 309 A N 2.233 125.106 122.820 0.088 0.000 2.386 309 A HA 0.376 4.696 4.320 0.001 0.000 0.246 309 A C 0.324 177.974 177.584 0.110 0.000 1.089 309 A CA -0.244 51.848 52.037 0.093 0.000 0.790 309 A CB -0.357 18.691 19.000 0.080 0.000 1.042 309 A HN 0.498 nan 8.150 nan 0.000 0.497 310 I N 1.044 121.693 120.570 0.132 0.000 2.410 310 I HA 0.253 4.423 4.170 0.001 0.000 0.286 310 I C -0.118 176.119 176.117 0.200 0.000 1.009 310 I CA -0.768 60.646 61.300 0.189 0.000 1.111 310 I CB 1.755 39.943 38.000 0.314 0.000 1.262 310 I HN 0.605 nan 8.210 nan 0.000 0.443 311 K N 5.629 126.117 120.400 0.147 0.000 2.218 311 K HA 0.802 5.122 4.320 0.001 0.000 0.276 311 K C -0.940 175.744 176.600 0.140 0.000 1.022 311 K CA -0.163 56.198 56.287 0.123 0.000 0.946 311 K CB 1.328 33.875 32.500 0.079 0.000 1.000 311 K HN 0.720 nan 8.250 nan 0.000 0.468 312 A N 4.503 127.402 122.820 0.131 0.000 2.594 312 A HA 0.498 4.819 4.320 0.001 0.000 0.296 312 A C -2.822 174.818 177.584 0.093 0.000 1.061 312 A CA -1.327 50.767 52.037 0.094 0.000 0.689 312 A CB 1.161 20.197 19.000 0.059 0.000 1.280 312 A HN 0.666 nan 8.150 nan 0.000 0.406 313 P HA 0.257 nan 4.420 nan 0.000 0.276 313 P C 0.088 177.528 177.300 0.232 0.000 1.243 313 P CA 0.156 63.344 63.100 0.147 0.000 0.768 313 P CB 1.239 33.015 31.700 0.126 0.000 0.856 314 V N 3.630 123.621 119.914 0.128 0.000 2.715 314 V HA 0.294 4.415 4.120 0.001 0.000 0.299 314 V C 0.412 176.506 176.094 -0.001 0.000 1.054 314 V CA -0.268 62.090 62.300 0.097 0.000 1.077 314 V CB 0.533 32.372 31.823 0.028 0.000 0.972 314 V HN 0.732 nan 8.190 nan 0.000 0.484 315 A N 7.120 129.847 122.820 -0.156 0.000 2.437 315 A HA 0.607 4.928 4.320 0.001 0.000 0.303 315 A C -0.272 177.194 177.584 -0.197 0.000 1.324 315 A CA -0.225 51.596 52.037 -0.359 0.000 0.983 315 A CB -0.144 18.187 19.000 -1.114 0.000 1.142 315 A HN 0.859 nan 8.150 nan 0.000 0.541 316 V N 0.000 119.865 119.914 -0.082 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 316 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556