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 2v7v_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.301 176.300 0.001 0.000 0.893 8 R CA 0.000 56.103 56.100 0.004 0.000 0.921 8 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 P HA 0.287 nan 4.420 nan 0.000 0.271 9 P C -0.039 177.242 177.300 -0.031 0.000 1.218 9 P CA 0.114 63.194 63.100 -0.033 0.000 0.780 9 P CB 1.069 32.738 31.700 -0.052 0.000 0.901 10 I N 2.004 122.546 120.570 -0.046 0.000 2.509 10 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 10 I C 0.053 176.079 176.117 -0.152 0.000 1.020 10 I CA -0.946 60.328 61.300 -0.043 0.000 1.088 10 I CB 1.904 39.942 38.000 0.063 0.000 1.267 10 I HN 0.159 nan 8.210 nan 0.000 0.430 11 I N 4.967 125.442 120.570 -0.157 0.000 2.389 11 I HA 0.525 4.695 4.170 -0.000 0.000 0.288 11 I C 0.011 176.038 176.117 -0.151 0.000 0.999 11 I CA -0.474 60.696 61.300 -0.218 0.000 1.129 11 I CB 1.841 39.709 38.000 -0.220 0.000 1.288 11 I HN 0.583 nan 8.210 nan 0.000 0.444 12 A N 6.773 129.435 122.820 -0.264 0.000 2.276 12 A HA 0.648 4.967 4.320 -0.000 0.000 0.316 12 A C -1.101 176.564 177.584 0.135 0.000 1.229 12 A CA -0.246 51.730 52.037 -0.101 0.000 0.851 12 A CB 0.511 19.273 19.000 -0.396 0.000 1.165 12 A HN 0.519 nan 8.150 nan 0.000 0.513 13 F N 4.343 124.308 119.950 0.024 0.000 2.427 13 F HA 0.636 5.162 4.527 -0.000 0.000 0.348 13 F C -0.605 175.210 175.800 0.024 0.000 1.125 13 F CA -1.739 56.309 58.000 0.080 0.000 0.989 13 F CB 1.763 40.850 39.000 0.146 0.000 1.165 13 F HN 0.479 nan 8.300 nan 0.000 0.442 14 M N 6.742 126.394 119.600 0.086 0.000 2.197 14 M HA 0.467 4.947 4.480 -0.000 0.000 0.301 14 M C -1.286 174.954 176.300 -0.101 0.000 0.987 14 M CA 0.018 55.220 55.300 -0.163 0.000 0.921 14 M CB 1.298 33.922 32.600 0.040 0.000 1.569 14 M HN 0.771 nan 8.290 nan 0.000 0.431 15 S N 2.759 118.340 115.700 -0.199 0.000 2.720 15 S HA 0.633 5.103 4.470 -0.000 0.000 0.287 15 S C -0.392 174.243 174.600 0.058 0.000 1.168 15 S CA -0.525 57.696 58.200 0.035 0.000 0.832 15 S CB 1.739 64.965 63.200 0.044 0.000 1.166 15 S HN 0.669 nan 8.310 nan 0.000 0.493 16 D N 0.070 120.518 120.400 0.079 0.000 2.427 16 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 16 D C 1.038 177.335 176.300 -0.006 0.000 1.157 16 D CA -0.265 53.738 54.000 0.005 0.000 0.828 16 D CB -0.516 40.244 40.800 -0.068 0.000 0.974 16 D HN 0.474 nan 8.370 nan 0.000 0.498 17 L N -0.006 121.244 121.223 0.044 0.000 2.478 17 L HA 0.237 4.576 4.340 -0.000 0.000 0.223 17 L C 1.401 178.249 176.870 -0.037 0.000 1.140 17 L CA 0.448 55.295 54.840 0.012 0.000 0.842 17 L CB -0.666 41.426 42.059 0.055 0.000 0.953 17 L HN 0.325 nan 8.230 nan 0.000 0.452 18 G N 0.566 109.353 108.800 -0.021 0.000 2.855 18 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.352 18 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.352 18 G C 0.322 175.192 174.900 -0.050 0.000 1.415 18 G CA -0.058 45.023 45.100 -0.032 0.000 0.871 18 G HN 0.261 nan 8.290 nan 0.000 0.543 19 T N -3.863 110.666 114.554 -0.042 0.000 3.296 19 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 19 T C 1.501 176.178 174.700 -0.039 0.000 1.014 19 T CA 1.117 63.190 62.100 -0.046 0.000 0.920 19 T CB 0.182 69.037 68.868 -0.021 0.000 1.143 19 T HN 1.652 nan 8.240 nan 0.000 0.522 20 T N -1.516 113.014 114.554 -0.041 0.000 3.022 20 T HA 0.226 4.576 4.350 -0.000 0.000 0.250 20 T C 0.406 175.088 174.700 -0.029 0.000 1.060 20 T CA 0.221 62.300 62.100 -0.035 0.000 1.013 20 T CB 0.070 68.914 68.868 -0.041 0.000 0.982 20 T HN 0.575 nan 8.240 nan 0.000 0.508 21 D N 0.878 121.261 120.400 -0.028 0.000 2.837 21 D HA 0.160 4.800 4.640 -0.000 0.000 0.294 21 D C -0.190 176.110 176.300 -0.001 0.000 1.158 21 D CA -0.451 53.539 54.000 -0.016 0.000 1.073 21 D CB 0.296 41.082 40.800 -0.023 0.000 1.419 21 D HN 0.050 nan 8.370 nan 0.000 0.584 22 D N -0.737 119.674 120.400 0.017 0.000 2.328 22 D HA 0.009 4.649 4.640 -0.000 0.000 0.226 22 D C 0.870 177.226 176.300 0.094 0.000 1.066 22 D CA -0.017 54.010 54.000 0.046 0.000 0.861 22 D CB -0.004 40.826 40.800 0.050 0.000 0.912 22 D HN 0.170 nan 8.370 nan 0.000 0.521 23 S N 0.196 115.951 115.700 0.090 0.000 2.353 23 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 23 S C 2.181 176.955 174.600 0.289 0.000 1.035 23 S CA 0.994 59.326 58.200 0.220 0.000 1.025 23 S CB -0.292 62.956 63.200 0.080 0.000 0.902 23 S HN 0.220 nan 8.310 nan 0.000 0.440 24 V N 1.922 121.907 119.914 0.118 0.000 2.407 24 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 24 V C 2.611 178.803 176.094 0.164 0.000 1.055 24 V CA 1.610 63.969 62.300 0.099 0.000 1.049 24 V CB -1.181 30.490 31.823 -0.254 0.000 0.662 24 V HN 0.544 nan 8.190 nan 0.000 0.455 25 A N -0.887 121.998 122.820 0.109 0.000 1.933 25 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 25 A C 2.168 179.818 177.584 0.110 0.000 1.175 25 A CA 1.854 53.956 52.037 0.108 0.000 0.628 25 A CB -0.444 18.601 19.000 0.075 0.000 0.814 25 A HN 0.625 nan 8.150 nan 0.000 0.444 26 Q N -0.971 118.903 119.800 0.122 0.000 2.084 26 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 26 Q C 2.339 178.352 176.000 0.021 0.000 0.978 26 Q CA 1.731 57.587 55.803 0.088 0.000 0.844 26 Q CB -0.479 28.345 28.738 0.143 0.000 0.898 26 Q HN 0.771 nan 8.270 nan 0.000 0.426 27 C N 0.745 120.064 119.300 0.032 0.000 2.432 27 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 27 C C 2.462 177.394 174.990 -0.096 0.000 1.249 27 C CA 0.712 59.685 59.018 -0.075 0.000 1.725 27 C CB -0.656 27.098 27.740 0.023 0.000 2.028 27 C HN 0.468 nan 8.230 nan 0.000 0.477 28 K N 0.542 120.958 120.400 0.028 0.000 2.026 28 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 28 K C 2.268 178.947 176.600 0.131 0.000 1.048 28 K CA 1.641 57.960 56.287 0.053 0.000 0.929 28 K CB -0.599 32.035 32.500 0.223 0.000 0.713 28 K HN 0.587 nan 8.250 nan 0.000 0.439 29 G N 1.595 110.477 108.800 0.137 0.000 2.469 29 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 29 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 29 G C 1.480 176.416 174.900 0.060 0.000 1.150 29 G CA 0.798 45.978 45.100 0.133 0.000 0.763 29 G HN 0.115 nan 8.290 nan 0.000 0.561 30 L N -0.383 120.823 121.223 -0.028 0.000 2.093 30 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 30 L C 3.083 179.864 176.870 -0.148 0.000 1.085 30 L CA 0.783 55.569 54.840 -0.090 0.000 0.755 30 L CB -0.298 41.684 42.059 -0.129 0.000 0.904 30 L HN 0.242 nan 8.230 nan 0.000 0.435 31 M N -1.560 117.916 119.600 -0.206 0.000 2.086 31 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 31 M C 2.297 178.406 176.300 -0.318 0.000 1.067 31 M CA 2.008 57.111 55.300 -0.329 0.000 1.116 31 M CB -0.471 31.855 32.600 -0.457 0.000 1.348 31 M HN 0.099 nan 8.290 nan 0.000 0.407 32 Y N -0.172 120.073 120.300 -0.092 0.000 2.293 32 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 32 Y C 2.775 178.630 175.900 -0.075 0.000 1.137 32 Y CA 1.300 59.359 58.100 -0.069 0.000 1.202 32 Y CB -0.838 37.597 38.460 -0.042 0.000 0.990 32 Y HN 0.211 nan 8.280 nan 0.000 0.537 33 S N 0.176 115.905 115.700 0.050 0.000 2.356 33 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 33 S C 2.043 176.605 174.600 -0.064 0.000 1.032 33 S CA 1.601 59.798 58.200 -0.006 0.000 1.005 33 S CB -0.496 62.688 63.200 -0.026 0.000 0.867 33 S HN 0.370 nan 8.310 nan 0.000 0.449 34 I N -0.269 120.214 120.570 -0.146 0.000 2.286 34 I HA -0.043 4.127 4.170 -0.000 0.000 0.245 34 I C 1.011 177.018 176.117 -0.184 0.000 1.104 34 I CA 0.586 61.740 61.300 -0.243 0.000 1.397 34 I CB 0.082 37.794 38.000 -0.480 0.000 1.072 34 I HN 0.279 nan 8.210 nan 0.000 0.417 35 C N 2.122 121.329 119.300 -0.154 0.000 2.816 35 C HA 0.374 4.834 4.460 -0.000 0.000 0.255 35 C C -1.232 173.733 174.990 -0.042 0.000 1.141 35 C CA -1.688 57.266 59.018 -0.107 0.000 1.554 35 C CB -0.394 27.258 27.740 -0.148 0.000 1.778 35 C HN 0.118 nan 8.230 nan 0.000 0.429 36 P HA -0.105 nan 4.420 nan 0.000 0.217 36 P C 0.788 178.136 177.300 0.080 0.000 1.148 36 P CA 1.599 64.730 63.100 0.051 0.000 0.828 36 P CB 0.178 31.894 31.700 0.026 0.000 0.783 37 D N -1.453 118.972 120.400 0.041 0.000 2.349 37 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 37 D C 0.622 176.954 176.300 0.054 0.000 1.029 37 D CA 0.132 54.160 54.000 0.046 0.000 0.879 37 D CB -0.309 40.501 40.800 0.018 0.000 0.906 37 D HN 0.033 nan 8.370 nan 0.000 0.528 38 V N 0.625 120.559 119.914 0.033 0.000 2.924 38 V HA 0.118 4.238 4.120 -0.000 0.000 0.305 38 V C 0.176 176.299 176.094 0.049 0.000 1.073 38 V CA 0.311 62.590 62.300 -0.035 0.000 1.098 38 V CB 1.493 33.200 31.823 -0.193 0.000 1.000 38 V HN 0.007 nan 8.190 nan 0.000 0.484 39 T N 5.421 119.990 114.554 0.026 0.000 2.770 39 T HA 0.472 4.822 4.350 -0.000 0.000 0.283 39 T C -0.591 174.123 174.700 0.023 0.000 0.988 39 T CA -0.254 61.904 62.100 0.097 0.000 0.957 39 T CB 1.305 70.240 68.868 0.112 0.000 0.930 39 T HN 0.499 nan 8.240 nan 0.000 0.443 40 V N 4.673 124.613 119.914 0.043 0.000 2.383 40 V HA 0.373 4.493 4.120 -0.000 0.000 0.275 40 V C 0.032 176.221 176.094 0.159 0.000 1.036 40 V CA -0.666 61.649 62.300 0.024 0.000 0.889 40 V CB 1.358 33.146 31.823 -0.059 0.000 0.985 40 V HN 0.669 nan 8.190 nan 0.000 0.459 41 V N 4.358 124.377 119.914 0.176 0.000 2.398 41 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 41 V C -0.050 176.191 176.094 0.244 0.000 1.026 41 V CA -0.824 61.617 62.300 0.235 0.000 0.868 41 V CB 1.636 33.664 31.823 0.341 0.000 0.982 41 V HN 0.780 nan 8.190 nan 0.000 0.443 42 D N 3.333 123.872 120.400 0.232 0.000 2.390 42 D HA 0.222 4.862 4.640 -0.000 0.000 0.249 42 D C 0.740 177.087 176.300 0.078 0.000 1.144 42 D CA -0.003 54.108 54.000 0.185 0.000 0.880 42 D CB 2.472 43.398 40.800 0.209 0.000 1.182 42 D HN 0.234 nan 8.370 nan 0.000 0.451 43 V N 1.578 121.464 119.914 -0.047 0.000 2.339 43 V HA 0.028 4.148 4.120 -0.000 0.000 0.234 43 V C 0.874 176.852 176.094 -0.193 0.000 1.053 43 V CA 0.864 63.137 62.300 -0.045 0.000 1.042 43 V CB -0.031 31.788 31.823 -0.007 0.000 0.678 43 V HN 0.898 nan 8.190 nan 0.000 0.475 44 C N -1.743 117.314 119.300 -0.406 0.000 3.303 44 C HA 0.574 5.034 4.460 -0.000 0.000 0.340 44 C C -0.031 174.546 174.990 -0.689 0.000 1.274 44 C CA -0.668 58.075 59.018 -0.458 0.000 1.234 44 C CB 0.823 28.317 27.740 -0.410 0.000 1.532 44 C HN 0.563 nan 8.230 nan 0.000 0.483 45 H N 0.528 119.501 119.070 -0.162 0.000 2.916 45 H HA 0.201 4.757 4.556 -0.000 0.000 0.262 45 H C 1.342 176.597 175.328 -0.121 0.000 1.178 45 H CA 0.862 56.814 56.048 -0.159 0.000 1.090 45 H CB 0.673 30.329 29.762 -0.177 0.000 1.657 45 H HN 0.871 nan 8.280 nan 0.000 0.601 46 S N 0.213 115.875 115.700 -0.065 0.000 2.539 46 S HA 0.070 4.540 4.470 -0.000 0.000 0.221 46 S C 1.079 175.657 174.600 -0.038 0.000 0.987 46 S CA -0.598 57.561 58.200 -0.068 0.000 0.929 46 S CB -0.187 62.951 63.200 -0.104 0.000 0.832 46 S HN 0.308 nan 8.310 nan 0.000 0.492 47 M N 1.514 121.131 119.600 0.029 0.000 2.247 47 M HA 0.186 4.666 4.480 -0.000 0.000 0.318 47 M C -0.380 175.913 176.300 -0.012 0.000 1.054 47 M CA 0.331 55.717 55.300 0.144 0.000 1.117 47 M CB -0.657 32.080 32.600 0.227 0.000 1.515 47 M HN -0.078 nan 8.290 nan 0.000 0.442 48 T N 3.587 118.128 114.554 -0.021 0.000 2.831 48 T HA 0.186 4.536 4.350 -0.000 0.000 0.291 48 T C -2.271 172.291 174.700 -0.231 0.000 0.981 48 T CA -0.475 61.553 62.100 -0.120 0.000 1.174 48 T CB -0.539 68.286 68.868 -0.072 0.000 0.929 48 T HN 0.516 nan 8.240 nan 0.000 0.532 49 P HA -0.065 nan 4.420 nan 0.000 0.262 49 P C 0.310 177.187 177.300 -0.705 0.000 1.182 49 P CA 0.207 62.769 63.100 -0.897 0.000 0.761 49 P CB 0.118 30.794 31.700 -1.706 0.000 0.795 50 W N 0.007 121.326 121.300 0.032 0.000 1.828 50 W HA -0.164 4.496 4.660 -0.000 0.000 0.253 50 W C -0.079 176.434 176.519 -0.010 0.000 1.019 50 W CA 0.189 57.545 57.345 0.019 0.000 0.447 50 W CB -2.242 27.229 29.460 0.018 0.000 2.033 50 W HN 0.355 nan 8.180 nan 0.000 1.268 51 D N 2.133 122.576 120.400 0.072 0.000 2.453 51 D HA 0.339 4.979 4.640 -0.000 0.000 0.223 51 D C 1.436 177.706 176.300 -0.050 0.000 1.183 51 D CA 0.707 54.704 54.000 -0.004 0.000 0.933 51 D CB 0.755 41.526 40.800 -0.049 0.000 1.038 51 D HN -0.013 nan 8.370 nan 0.000 0.513 52 V N 1.956 121.842 119.914 -0.047 0.000 2.427 52 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 52 V C 1.709 177.713 176.094 -0.149 0.000 1.051 52 V CA 1.242 63.526 62.300 -0.027 0.000 1.048 52 V CB -0.568 31.299 31.823 0.073 0.000 0.666 52 V HN 0.205 nan 8.190 nan 0.000 0.456 53 E N 0.806 120.741 120.200 -0.443 0.000 2.110 53 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 53 E C 2.234 178.641 176.600 -0.322 0.000 0.988 53 E CA 1.679 57.697 56.400 -0.636 0.000 0.804 53 E CB -0.310 28.952 29.700 -0.729 0.000 0.745 53 E HN 0.859 nan 8.360 nan 0.000 0.458 54 E N -0.027 120.000 120.200 -0.288 0.000 2.047 54 E HA -0.131 4.218 4.350 -0.000 0.000 0.191 54 E C 2.207 178.480 176.600 -0.545 0.000 0.987 54 E CA 1.096 57.266 56.400 -0.384 0.000 0.799 54 E CB -0.294 29.246 29.700 -0.266 0.000 0.752 54 E HN 0.303 nan 8.360 nan 0.000 0.449 55 G N 0.845 109.493 108.800 -0.253 0.000 2.469 55 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 55 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 55 G C 1.649 176.512 174.900 -0.063 0.000 1.136 55 G CA 1.086 46.129 45.100 -0.095 0.000 0.759 55 G HN 0.424 nan 8.290 nan 0.000 0.562 56 A N 0.763 123.566 122.820 -0.028 0.000 1.933 56 A HA -0.035 4.284 4.320 -0.000 0.000 0.218 56 A C 2.435 180.027 177.584 0.013 0.000 1.175 56 A CA 1.648 53.726 52.037 0.069 0.000 0.628 56 A CB -0.385 18.771 19.000 0.260 0.000 0.814 56 A HN 0.380 nan 8.150 nan 0.000 0.444 57 R N -1.765 118.662 120.500 -0.122 0.000 2.148 57 R HA -0.105 4.235 4.340 -0.000 0.000 0.227 57 R C 1.386 177.718 176.300 0.053 0.000 1.103 57 R CA 1.338 57.388 56.100 -0.083 0.000 0.983 57 R CB -0.316 29.887 30.300 -0.162 0.000 0.874 57 R HN 0.661 nan 8.270 nan 0.000 0.451 58 Y N 0.059 120.412 120.300 0.087 0.000 2.546 58 Y HA 0.042 4.592 4.550 -0.000 0.000 0.287 58 Y C 1.860 177.807 175.900 0.079 0.000 1.158 58 Y CA -0.010 58.137 58.100 0.078 0.000 1.307 58 Y CB -0.154 38.329 38.460 0.040 0.000 1.036 58 Y HN 0.146 nan 8.280 nan 0.000 0.532 59 I N -5.603 115.092 120.570 0.208 0.000 4.456 59 I HA 0.159 4.329 4.170 -0.000 0.000 0.329 59 I C 1.662 177.867 176.117 0.146 0.000 1.313 59 I CA 0.274 61.673 61.300 0.164 0.000 1.205 59 I CB -0.368 37.777 38.000 0.241 0.000 1.179 59 I HN -0.176 nan 8.210 nan 0.000 0.419 60 V N 2.472 122.471 119.914 0.142 0.000 2.490 60 V HA -0.195 3.924 4.120 -0.000 0.000 0.250 60 V C 1.581 177.838 176.094 0.272 0.000 1.061 60 V CA 2.561 64.954 62.300 0.155 0.000 1.064 60 V CB -0.434 31.447 31.823 0.097 0.000 0.670 60 V HN 0.471 nan 8.190 nan 0.000 0.461 61 D N -0.914 119.628 120.400 0.236 0.000 2.369 61 D HA 0.151 4.791 4.640 -0.000 0.000 0.211 61 D C 1.896 178.417 176.300 0.368 0.000 1.077 61 D CA 0.159 54.344 54.000 0.308 0.000 0.842 61 D CB 0.407 41.401 40.800 0.324 0.000 0.947 61 D HN 0.419 nan 8.370 nan 0.000 0.509 62 L N 0.936 122.271 121.223 0.186 0.000 2.056 62 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 62 L C -0.464 176.557 176.870 0.250 0.000 1.078 62 L CA 1.260 56.231 54.840 0.218 0.000 0.749 62 L CB -1.597 40.290 42.059 -0.287 0.000 0.901 62 L HN -0.012 nan 8.230 nan 0.000 0.433 63 P HA -0.223 nan 4.420 nan 0.000 0.216 63 P C 1.273 178.431 177.300 -0.237 0.000 1.153 63 P CA 1.488 64.298 63.100 -0.483 0.000 0.858 63 P CB -0.187 31.042 31.700 -0.785 0.000 0.789 64 R N -1.297 119.154 120.500 -0.081 0.000 2.237 64 R HA -0.033 4.306 4.340 -0.000 0.000 0.219 64 R C 1.475 177.712 176.300 -0.104 0.000 1.080 64 R CA 1.273 57.359 56.100 -0.023 0.000 0.995 64 R CB -1.291 28.950 30.300 -0.099 0.000 0.875 64 R HN 0.158 nan 8.270 nan 0.000 0.462 65 F N 0.166 120.276 119.950 0.267 0.000 2.615 65 F HA 0.250 4.777 4.527 -0.000 0.000 0.297 65 F C 0.520 176.360 175.800 0.067 0.000 1.124 65 F CA 0.149 58.248 58.000 0.165 0.000 1.451 65 F CB 0.045 39.099 39.000 0.091 0.000 1.103 65 F HN -0.163 nan 8.300 nan 0.000 0.569 66 F N 0.104 120.292 119.950 0.398 0.000 2.470 66 F HA 0.447 4.973 4.527 -0.000 0.000 0.329 66 F C -2.033 174.009 175.800 0.404 0.000 1.072 66 F CA -2.991 55.243 58.000 0.390 0.000 0.989 66 F CB 0.502 39.752 39.000 0.417 0.000 1.193 66 F HN -0.391 nan 8.300 nan 0.000 0.481 67 P HA 0.002 nan 4.420 nan 0.000 0.267 67 P C -0.901 176.529 177.300 0.216 0.000 1.200 67 P CA -0.017 63.228 63.100 0.243 0.000 0.772 67 P CB 0.358 32.138 31.700 0.134 0.000 0.855 68 E N 1.194 121.407 120.200 0.021 0.000 2.442 68 E HA 0.203 4.553 4.350 -0.000 0.000 0.262 68 E C 1.245 177.693 176.600 -0.253 0.000 1.004 68 E CA 1.041 57.262 56.400 -0.297 0.000 0.928 68 E CB -0.239 29.332 29.700 -0.216 0.000 0.937 68 E HN 0.787 nan 8.360 nan 0.000 0.446 69 G N 2.697 111.259 108.800 -0.396 0.000 2.194 69 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 69 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 69 G C 0.458 175.258 174.900 -0.167 0.000 0.987 69 G CA 0.115 45.087 45.100 -0.214 0.000 0.635 69 G HN 0.534 nan 8.290 nan 0.000 0.520 70 T N 1.035 115.501 114.554 -0.146 0.000 2.940 70 T HA 0.424 4.773 4.350 -0.000 0.000 0.309 70 T C 0.537 175.000 174.700 -0.394 0.000 1.056 70 T CA 0.404 62.367 62.100 -0.228 0.000 1.137 70 T CB 2.043 70.782 68.868 -0.214 0.000 0.976 70 T HN 0.526 nan 8.240 nan 0.000 0.547 71 V N 4.083 123.715 119.914 -0.470 0.000 2.435 71 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 71 V C -0.550 175.154 176.094 -0.649 0.000 1.030 71 V CA -0.768 61.286 62.300 -0.411 0.000 0.881 71 V CB 0.932 32.634 31.823 -0.201 0.000 0.983 71 V HN 0.706 nan 8.190 nan 0.000 0.445 72 F N 3.204 122.979 119.950 -0.293 0.000 2.361 72 F HA 0.653 5.180 4.527 -0.000 0.000 0.364 72 F C 0.646 176.368 175.800 -0.130 0.000 1.120 72 F CA -0.580 57.196 58.000 -0.373 0.000 1.102 72 F CB 1.308 39.749 39.000 -0.931 0.000 1.183 72 F HN 0.518 nan 8.300 nan 0.000 0.476 73 A N 2.810 125.704 122.820 0.123 0.000 2.294 73 A HA 0.624 4.944 4.320 -0.000 0.000 0.316 73 A C -0.067 177.737 177.584 0.366 0.000 1.359 73 A CA -0.419 51.732 52.037 0.190 0.000 0.956 73 A CB -0.236 18.784 19.000 0.033 0.000 1.155 73 A HN 0.693 nan 8.150 nan 0.000 0.544 74 T N -0.547 114.202 114.554 0.325 0.000 2.881 74 T HA 0.691 5.041 4.350 -0.000 0.000 0.291 74 T C -0.601 174.260 174.700 0.269 0.000 0.990 74 T CA -0.523 61.761 62.100 0.306 0.000 0.976 74 T CB 1.539 70.592 68.868 0.308 0.000 0.970 74 T HN 0.755 nan 8.240 nan 0.000 0.438 75 T N 1.753 116.466 114.554 0.265 0.000 3.237 75 T HA 0.562 4.911 4.350 -0.000 0.000 0.319 75 T C -1.270 173.565 174.700 0.225 0.000 1.037 75 T CA -0.344 61.911 62.100 0.258 0.000 1.048 75 T CB 1.762 70.870 68.868 0.399 0.000 1.081 75 T HN 0.933 nan 8.240 nan 0.000 0.455 76 T N 4.224 118.880 114.554 0.170 0.000 2.824 76 T HA 0.596 4.945 4.350 -0.000 0.000 0.282 76 T C -1.407 173.430 174.700 0.229 0.000 0.993 76 T CA -0.371 61.853 62.100 0.205 0.000 0.967 76 T CB 0.912 69.866 68.868 0.144 0.000 0.960 76 T HN 0.667 nan 8.240 nan 0.000 0.441 77 Y N 6.648 127.116 120.300 0.281 0.000 2.495 77 Y HA 0.308 4.858 4.550 -0.000 0.000 0.362 77 Y C -1.525 174.509 175.900 0.222 0.000 0.956 77 Y CA -2.130 56.122 58.100 0.253 0.000 1.127 77 Y CB 1.466 40.093 38.460 0.278 0.000 1.173 77 Y HN 0.590 nan 8.280 nan 0.000 0.639 78 P HA -0.151 nan 4.420 nan 0.000 0.225 78 P C 0.933 178.279 177.300 0.076 0.000 1.148 78 P CA 1.144 64.328 63.100 0.140 0.000 0.779 78 P CB 0.323 32.006 31.700 -0.028 0.000 0.780 79 A N -0.471 122.467 122.820 0.198 0.000 2.370 79 A HA 0.121 4.441 4.320 -0.000 0.000 0.238 79 A C 1.020 178.643 177.584 0.065 0.000 1.289 79 A CA -0.009 52.111 52.037 0.138 0.000 0.885 79 A CB -1.277 17.827 19.000 0.174 0.000 0.961 79 A HN 0.154 nan 8.150 nan 0.000 0.499 80 T N -0.267 114.286 114.554 -0.001 0.000 2.933 80 T HA 0.340 4.690 4.350 -0.000 0.000 0.306 80 T C 1.477 175.701 174.700 -0.794 0.000 1.045 80 T CA 1.713 63.470 62.100 -0.572 0.000 1.143 80 T CB 0.006 68.715 68.868 -0.265 0.000 1.003 80 T HN 1.681 nan 8.240 nan 0.000 0.540 81 G N 3.149 110.929 108.800 -1.699 0.000 2.179 81 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 81 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 81 G C 0.366 175.074 174.900 -0.320 0.000 0.977 81 G CA 0.839 45.465 45.100 -0.790 0.000 0.641 81 G HN 1.314 nan 8.290 nan 0.000 0.533 82 T N -2.970 111.426 114.554 -0.264 0.000 2.880 82 T HA 0.586 4.936 4.350 -0.000 0.000 0.279 82 T C 1.779 176.551 174.700 0.120 0.000 0.990 82 T CA 1.023 63.109 62.100 -0.023 0.000 0.938 82 T CB 1.059 69.929 68.868 0.003 0.000 1.206 82 T HN 0.896 nan 8.240 nan 0.000 0.573 83 T N -2.363 112.257 114.554 0.109 0.000 3.113 83 T HA 0.087 4.437 4.350 -0.000 0.000 0.263 83 T C 1.080 175.876 174.700 0.160 0.000 1.143 83 T CA 0.525 62.702 62.100 0.128 0.000 1.090 83 T CB -0.801 68.115 68.868 0.082 0.000 0.922 83 T HN 0.748 nan 8.240 nan 0.000 0.521 84 T N 2.273 116.944 114.554 0.196 0.000 2.906 84 T HA 0.260 4.610 4.350 -0.000 0.000 0.320 84 T C -0.138 174.725 174.700 0.272 0.000 1.088 84 T CA -0.227 62.006 62.100 0.221 0.000 1.120 84 T CB 0.136 69.159 68.868 0.258 0.000 1.000 84 T HN 0.224 nan 8.240 nan 0.000 0.550 85 R N 2.529 123.153 120.500 0.207 0.000 2.744 85 R HA 0.450 4.790 4.340 -0.000 0.000 0.279 85 R C -0.077 176.336 176.300 0.189 0.000 0.977 85 R CA -0.711 55.494 56.100 0.176 0.000 0.906 85 R CB 1.793 32.147 30.300 0.090 0.000 1.197 85 R HN 0.689 nan 8.270 nan 0.000 0.463 86 S N 0.158 115.982 115.700 0.207 0.000 2.580 86 S HA 0.130 4.600 4.470 -0.000 0.000 0.266 86 S C -0.102 174.559 174.600 0.101 0.000 1.354 86 S CA -0.451 57.854 58.200 0.175 0.000 1.008 86 S CB 0.855 64.174 63.200 0.198 0.000 0.898 86 S HN 0.361 nan 8.310 nan 0.000 0.555 87 V N 1.063 121.021 119.914 0.074 0.000 2.513 87 V HA 0.793 4.913 4.120 -0.000 0.000 0.299 87 V C -0.403 175.743 176.094 0.087 0.000 1.035 87 V CA -0.617 61.716 62.300 0.054 0.000 0.889 87 V CB 1.169 32.983 31.823 -0.015 0.000 0.988 87 V HN 0.959 nan 8.190 nan 0.000 0.440 88 A N 6.381 129.276 122.820 0.124 0.000 2.318 88 A HA 0.857 5.177 4.320 -0.000 0.000 0.317 88 A C -0.737 176.956 177.584 0.181 0.000 1.159 88 A CA -0.314 51.822 52.037 0.165 0.000 0.799 88 A CB 1.524 20.633 19.000 0.181 0.000 1.194 88 A HN 1.769 nan 8.150 nan 0.000 0.479 89 V N 0.145 120.162 119.914 0.173 0.000 2.789 89 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 89 V C -0.248 175.993 176.094 0.246 0.000 1.073 89 V CA -1.019 61.367 62.300 0.144 0.000 0.921 89 V CB 1.614 33.416 31.823 -0.035 0.000 1.009 89 V HN 0.951 nan 8.190 nan 0.000 0.426 90 R N 3.746 124.406 120.500 0.266 0.000 2.229 90 R HA 0.656 4.996 4.340 -0.000 0.000 0.328 90 R C 0.012 176.492 176.300 0.299 0.000 1.009 90 R CA -0.613 55.652 56.100 0.275 0.000 0.864 90 R CB 1.081 31.521 30.300 0.233 0.000 1.085 90 R HN 0.975 nan 8.270 nan 0.000 0.453 91 I N 0.900 121.669 120.570 0.332 0.000 3.021 91 I HA 0.224 4.394 4.170 -0.000 0.000 0.303 91 I C 0.736 177.019 176.117 0.277 0.000 1.044 91 I CA -0.533 60.958 61.300 0.318 0.000 1.266 91 I CB 1.235 39.419 38.000 0.306 0.000 1.447 91 I HN 0.651 nan 8.210 nan 0.000 0.593 92 K N 1.427 121.976 120.400 0.249 0.000 2.107 92 K HA 0.133 4.453 4.320 -0.000 0.000 0.211 92 K C 0.659 177.399 176.600 0.232 0.000 1.024 92 K CA 0.165 56.569 56.287 0.195 0.000 0.953 92 K CB 0.099 32.677 32.500 0.129 0.000 0.831 92 K HN 0.754 nan 8.250 nan 0.000 0.454 93 Q N -0.393 119.557 119.800 0.250 0.000 2.257 93 Q HA 0.298 4.637 4.340 -0.000 0.000 0.255 93 Q C -0.046 176.170 176.000 0.360 0.000 0.920 93 Q CA -0.330 55.642 55.803 0.281 0.000 0.927 93 Q CB 1.862 30.724 28.738 0.206 0.000 1.229 93 Q HN 0.492 nan 8.270 nan 0.000 0.433 94 A N 3.116 126.177 122.820 0.402 0.000 1.970 94 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 94 A C 0.942 178.689 177.584 0.273 0.000 1.170 94 A CA 1.636 53.870 52.037 0.329 0.000 0.645 94 A CB -0.049 19.257 19.000 0.510 0.000 0.816 94 A HN 0.781 nan 8.150 nan 0.000 0.447 95 A N -1.821 121.074 122.820 0.125 0.000 2.522 95 A HA 0.504 4.824 4.320 -0.000 0.000 0.204 95 A C 1.376 178.849 177.584 -0.186 0.000 1.826 95 A CA 0.932 52.836 52.037 -0.221 0.000 1.652 95 A CB -0.571 17.842 19.000 -0.979 0.000 1.452 95 A HN 0.170 nan 8.150 nan 0.000 0.477 96 K N -1.387 118.816 120.400 -0.329 0.000 2.946 96 K HA -0.374 3.946 4.320 -0.000 0.000 0.223 96 K C 1.623 178.125 176.600 -0.164 0.000 0.755 96 K CA 3.136 59.291 56.287 -0.219 0.000 1.073 96 K CB -1.512 30.925 32.500 -0.106 0.000 1.272 96 K HN 0.694 nan 8.250 nan 0.000 0.624 97 G N -1.059 107.663 108.800 -0.129 0.000 2.433 97 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 97 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 97 G C 1.148 175.937 174.900 -0.185 0.000 1.186 97 G CA 1.137 46.146 45.100 -0.151 0.000 0.779 97 G HN 0.575 nan 8.290 nan 0.000 0.543 98 G N 0.229 108.909 108.800 -0.200 0.000 3.562 98 G HA2 0.465 4.425 3.960 -0.000 0.000 0.279 98 G HA3 0.465 4.425 3.960 -0.000 0.000 0.279 98 G C 1.267 176.089 174.900 -0.130 0.000 1.314 98 G CA 0.964 45.971 45.100 -0.155 0.000 1.189 98 G HN 0.536 nan 8.290 nan 0.000 0.562 99 A N 1.455 124.157 122.820 -0.197 0.000 1.834 99 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 99 A C 1.729 179.193 177.584 -0.199 0.000 1.203 99 A CA 0.774 52.636 52.037 -0.292 0.000 0.621 99 A CB -0.216 18.609 19.000 -0.291 0.000 0.841 99 A HN 0.389 nan 8.150 nan 0.000 0.446 100 R N -1.178 119.252 120.500 -0.117 0.000 2.873 100 R HA -0.161 4.179 4.340 -0.000 0.000 0.281 100 R C 0.942 177.203 176.300 -0.065 0.000 0.933 100 R CA 1.372 57.440 56.100 -0.054 0.000 0.712 100 R CB -2.350 27.960 30.300 0.016 0.000 1.780 100 R HN 2.190 nan 8.270 nan 0.000 0.488 101 G N -0.344 108.409 108.800 -0.078 0.000 3.594 101 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.285 101 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.285 101 G C 0.172 174.993 174.900 -0.131 0.000 1.551 101 G CA 1.403 46.458 45.100 -0.076 0.000 1.061 101 G HN 0.754 nan 8.290 nan 0.000 0.624 102 Q N -1.526 118.169 119.800 -0.175 0.000 2.387 102 Q HA 0.465 4.804 4.340 -0.000 0.000 0.401 102 Q C -1.231 174.516 176.000 -0.423 0.000 0.676 102 Q CA 0.042 55.638 55.803 -0.345 0.000 0.871 102 Q CB -0.337 28.261 28.738 -0.233 0.000 2.098 102 Q HN 0.703 nan 8.270 nan 0.000 0.242 103 W N 1.766 123.021 121.300 -0.075 0.000 2.313 103 W HA 0.758 5.418 4.660 -0.000 0.000 0.328 103 W C 0.083 176.479 176.519 -0.204 0.000 1.197 103 W CA -0.351 56.922 57.345 -0.119 0.000 1.235 103 W CB 1.013 30.436 29.460 -0.062 0.000 1.158 103 W HN 0.483 nan 8.180 nan 0.000 0.578 104 A N 2.311 125.110 122.820 -0.036 0.000 2.302 104 A HA 0.872 5.192 4.320 -0.000 0.000 0.285 104 A C 0.469 177.783 177.584 -0.449 0.000 1.105 104 A CA 0.463 52.382 52.037 -0.197 0.000 0.816 104 A CB 0.269 19.024 19.000 -0.408 0.000 1.067 104 A HN 1.347 nan 8.150 nan 0.000 0.489 105 G N -0.344 108.186 108.800 -0.449 0.000 2.434 105 G HA2 0.386 4.346 3.960 -0.000 0.000 0.671 105 G HA3 0.386 4.346 3.960 -0.000 0.000 0.671 105 G C -0.057 174.547 174.900 -0.493 0.000 1.280 105 G CA -0.128 44.444 45.100 -0.880 0.000 0.975 105 G HN 2.039 nan 8.290 nan 0.000 0.510 106 S N -0.059 115.453 115.700 -0.313 0.000 2.608 106 S HA 0.705 5.175 4.470 -0.000 0.000 0.261 106 S C 1.787 176.374 174.600 -0.021 0.000 1.314 106 S CA 0.959 59.136 58.200 -0.037 0.000 0.992 106 S CB 0.982 64.255 63.200 0.122 0.000 0.935 106 S HN 2.866 nan 8.310 nan 0.000 0.564 107 G N 1.316 110.132 108.800 0.028 0.000 2.622 107 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.307 107 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.307 107 G C 0.843 175.754 174.900 0.018 0.000 1.226 107 G CA 0.734 45.858 45.100 0.040 0.000 0.997 107 G HN 1.954 nan 8.290 nan 0.000 0.551 108 A N 0.882 123.728 122.820 0.043 0.000 2.302 108 A HA 0.628 4.948 4.320 -0.000 0.000 0.219 108 A C 1.965 179.584 177.584 0.059 0.000 1.243 108 A CA 1.612 53.682 52.037 0.055 0.000 0.856 108 A CB -1.034 18.015 19.000 0.081 0.000 0.893 108 A HN 2.882 nan 8.150 nan 0.000 0.491 109 G N -1.234 107.534 108.800 -0.053 0.000 2.757 109 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.638 109 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.638 109 G C -0.653 174.219 174.900 -0.046 0.000 1.344 109 G CA -0.495 44.480 45.100 -0.208 0.000 0.855 109 G HN 0.479 nan 8.290 nan 0.000 0.537 110 F N 1.034 121.021 119.950 0.061 0.000 2.332 110 F HA 0.533 5.060 4.527 -0.000 0.000 0.368 110 F C 0.737 176.305 175.800 -0.388 0.000 1.110 110 F CA -1.376 56.567 58.000 -0.095 0.000 1.087 110 F CB 1.554 40.536 39.000 -0.031 0.000 1.235 110 F HN 0.676 nan 8.300 nan 0.000 0.470 111 E N 3.830 123.692 120.200 -0.565 0.000 2.376 111 E HA 0.202 4.552 4.350 -0.000 0.000 0.266 111 E C -0.352 175.718 176.600 -0.884 0.000 1.009 111 E CA -0.513 55.009 56.400 -1.462 0.000 0.902 111 E CB 0.596 29.753 29.700 -0.906 0.000 0.972 111 E HN 0.359 nan 8.360 nan 0.000 0.439 112 R N 2.434 122.281 120.500 -1.088 0.000 2.445 112 R HA 0.406 4.746 4.340 -0.000 0.000 0.308 112 R C -0.470 175.770 176.300 -0.100 0.000 0.961 112 R CA -0.728 55.218 56.100 -0.257 0.000 0.862 112 R CB 1.474 31.896 30.300 0.203 0.000 1.144 112 R HN 0.561 nan 8.270 nan 0.000 0.447 113 A N 2.755 125.549 122.820 -0.044 0.000 2.466 113 A HA 0.080 4.400 4.320 -0.000 0.000 0.238 113 A C 0.247 177.890 177.584 0.097 0.000 1.074 113 A CA -0.112 51.929 52.037 0.008 0.000 0.774 113 A CB 0.153 19.140 19.000 -0.022 0.000 1.015 113 A HN 0.675 nan 8.150 nan 0.000 0.498 114 E N -0.036 120.232 120.200 0.114 0.000 2.404 114 E HA 0.340 4.690 4.350 -0.000 0.000 0.261 114 E C 1.080 177.749 176.600 0.114 0.000 1.074 114 E CA 0.879 57.368 56.400 0.148 0.000 0.917 114 E CB 0.275 30.053 29.700 0.130 0.000 0.965 114 E HN 1.331 nan 8.360 nan 0.000 0.433 115 G N 1.792 110.681 108.800 0.149 0.000 2.249 115 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.273 115 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.273 115 G C 0.571 175.511 174.900 0.067 0.000 1.036 115 G CA 0.612 45.788 45.100 0.126 0.000 0.824 115 G HN 0.399 nan 8.290 nan 0.000 0.504 116 S N -1.263 114.452 115.700 0.026 0.000 2.540 116 S HA 0.426 4.896 4.470 -0.000 0.000 0.218 116 S C -0.024 174.240 174.600 -0.559 0.000 0.977 116 S CA 0.117 58.150 58.200 -0.280 0.000 0.918 116 S CB 0.305 63.239 63.200 -0.443 0.000 0.806 116 S HN 0.527 nan 8.310 nan 0.000 0.496 117 Y N 0.085 120.477 120.300 0.153 0.000 2.492 117 Y HA 0.586 5.136 4.550 -0.000 0.000 0.346 117 Y C -0.413 175.613 175.900 0.210 0.000 0.997 117 Y CA -1.052 57.154 58.100 0.175 0.000 1.025 117 Y CB 1.139 39.790 38.460 0.319 0.000 1.263 117 Y HN -0.071 nan 8.280 nan 0.000 0.454 118 I N 2.904 123.643 120.570 0.281 0.000 2.474 118 I HA 0.379 4.549 4.170 -0.000 0.000 0.294 118 I C -1.231 175.059 176.117 0.288 0.000 1.005 118 I CA -0.866 60.596 61.300 0.270 0.000 1.113 118 I CB 1.638 39.728 38.000 0.151 0.000 1.289 118 I HN 0.554 nan 8.210 nan 0.000 0.436 119 Y N 5.902 126.339 120.300 0.229 0.000 2.409 119 Y HA 0.619 5.169 4.550 -0.000 0.000 0.339 119 Y C -0.212 175.773 175.900 0.141 0.000 1.033 119 Y CA -0.727 57.502 58.100 0.215 0.000 1.094 119 Y CB 2.240 40.799 38.460 0.165 0.000 1.210 119 Y HN 0.383 nan 8.280 nan 0.000 0.456 120 I N 2.610 123.345 120.570 0.275 0.000 2.498 120 I HA 0.875 5.045 4.170 -0.000 0.000 0.290 120 I C -1.336 174.902 176.117 0.201 0.000 1.032 120 I CA -0.346 61.071 61.300 0.195 0.000 1.073 120 I CB 1.057 39.135 38.000 0.130 0.000 1.251 120 I HN 0.717 nan 8.210 nan 0.000 0.426 121 A N 7.640 130.555 122.820 0.159 0.000 2.610 121 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 121 A C -3.005 174.601 177.584 0.037 0.000 1.086 121 A CA -1.243 50.868 52.037 0.123 0.000 0.677 121 A CB 1.510 20.573 19.000 0.106 0.000 1.278 121 A HN 0.423 nan 8.150 nan 0.000 0.414 122 P HA 0.020 nan 4.420 nan 0.000 0.267 122 P C -0.596 176.604 177.300 -0.166 0.000 1.200 122 P CA 0.073 62.915 63.100 -0.431 0.000 0.772 122 P CB 0.388 31.471 31.700 -1.028 0.000 0.855 123 N N 2.768 121.416 118.700 -0.087 0.000 3.245 123 N HA -0.013 4.727 4.740 -0.000 0.000 0.296 123 N C 0.128 175.612 175.510 -0.043 0.000 1.254 123 N CA -0.183 52.840 53.050 -0.045 0.000 1.190 123 N CB -1.212 37.270 38.487 -0.008 0.000 1.460 123 N HN 0.281 nan 8.380 nan 0.000 0.538 124 N N 0.293 118.960 118.700 -0.055 0.000 2.241 124 N HA 0.195 4.935 4.740 -0.000 0.000 0.238 124 N C 0.891 176.426 175.510 0.040 0.000 1.244 124 N CA 0.124 53.167 53.050 -0.012 0.000 0.880 124 N CB 0.158 38.625 38.487 -0.033 0.000 1.179 124 N HN 0.221 nan 8.380 nan 0.000 0.513 125 G N 0.472 109.281 108.800 0.014 0.000 2.175 125 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 125 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 125 G C 0.670 175.621 174.900 0.085 0.000 0.982 125 G CA 0.313 45.429 45.100 0.027 0.000 0.641 125 G HN 0.333 nan 8.290 nan 0.000 0.527 126 L N 0.627 121.905 121.223 0.093 0.000 2.129 126 L HA 0.151 4.491 4.340 -0.000 0.000 0.212 126 L C 2.301 179.202 176.870 0.051 0.000 1.087 126 L CA 2.384 57.299 54.840 0.125 0.000 0.757 126 L CB -0.260 41.845 42.059 0.077 0.000 0.896 126 L HN 0.440 nan 8.230 nan 0.000 0.434 127 L N -1.401 119.786 121.223 -0.061 0.000 2.627 127 L HA 0.013 4.352 4.340 -0.000 0.000 0.232 127 L C 1.887 178.613 176.870 -0.240 0.000 1.150 127 L CA 0.096 54.838 54.840 -0.164 0.000 0.917 127 L CB -0.838 41.106 42.059 -0.190 0.000 1.104 127 L HN 0.182 nan 8.230 nan 0.000 0.445 128 T N -0.274 114.078 114.554 -0.335 0.000 2.635 128 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 128 T C 2.042 176.519 174.700 -0.372 0.000 1.040 128 T CA 2.401 64.189 62.100 -0.520 0.000 1.156 128 T CB -0.254 67.867 68.868 -1.245 0.000 0.863 128 T HN 0.573 nan 8.240 nan 0.000 0.430 129 T N 0.221 114.601 114.554 -0.291 0.000 2.942 129 T HA 0.036 4.386 4.350 -0.000 0.000 0.265 129 T C 2.053 176.671 174.700 -0.136 0.000 1.062 129 T CA 0.578 62.584 62.100 -0.157 0.000 1.139 129 T CB -0.758 68.092 68.868 -0.030 0.000 0.883 129 T HN 0.177 nan 8.240 nan 0.000 0.468 130 V N 1.922 121.749 119.914 -0.146 0.000 2.287 130 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 130 V C 2.739 178.801 176.094 -0.052 0.000 1.053 130 V CA 1.740 63.971 62.300 -0.115 0.000 1.027 130 V CB -0.708 30.814 31.823 -0.501 0.000 0.646 130 V HN 0.484 nan 8.190 nan 0.000 0.447 131 L N -0.796 120.358 121.223 -0.116 0.000 2.109 131 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 131 L C 2.554 179.423 176.870 -0.002 0.000 1.086 131 L CA 1.416 56.248 54.840 -0.014 0.000 0.760 131 L CB -0.653 41.370 42.059 -0.060 0.000 0.910 131 L HN 0.361 nan 8.230 nan 0.000 0.437 132 E N 0.304 120.453 120.200 -0.085 0.000 2.051 132 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 132 E C 2.069 178.592 176.600 -0.130 0.000 0.991 132 E CA 1.381 57.723 56.400 -0.097 0.000 0.799 132 E CB 0.061 29.686 29.700 -0.125 0.000 0.748 132 E HN 0.545 nan 8.360 nan 0.000 0.449 133 E N -0.619 119.447 120.200 -0.223 0.000 2.170 133 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 133 E C 1.789 178.124 176.600 -0.441 0.000 0.981 133 E CA 0.642 56.810 56.400 -0.386 0.000 0.830 133 E CB 0.137 29.507 29.700 -0.549 0.000 0.775 133 E HN 0.391 nan 8.360 nan 0.000 0.470 134 H N -0.668 118.396 119.070 -0.010 0.000 2.750 134 H HA 0.223 4.779 4.556 -0.000 0.000 0.263 134 H C 1.159 176.526 175.328 0.064 0.000 0.964 134 H CA 0.764 56.833 56.048 0.035 0.000 1.205 134 H CB 0.957 30.754 29.762 0.058 0.000 1.454 134 H HN 0.157 nan 8.280 nan 0.000 0.503 135 G N 1.284 110.173 108.800 0.148 0.000 2.877 135 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.279 135 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.279 135 G C -0.795 174.258 174.900 0.254 0.000 1.431 135 G CA -0.045 45.136 45.100 0.135 0.000 0.883 135 G HN 0.570 nan 8.290 nan 0.000 0.547 136 Y N -3.027 117.302 120.300 0.049 0.000 2.581 136 Y HA 0.740 5.290 4.550 -0.000 0.000 0.337 136 Y C 0.498 176.427 175.900 0.047 0.000 1.108 136 Y CA -1.253 56.883 58.100 0.060 0.000 1.033 136 Y CB 0.877 39.359 38.460 0.037 0.000 1.318 136 Y HN 0.459 nan 8.280 nan 0.000 0.459 137 L N 1.002 122.312 121.223 0.145 0.000 2.470 137 L HA 0.319 4.659 4.340 -0.000 0.000 0.219 137 L C -0.181 176.745 176.870 0.092 0.000 1.071 137 L CA 0.515 55.386 54.840 0.052 0.000 0.850 137 L CB 0.311 42.427 42.059 0.095 0.000 1.040 137 L HN 0.844 nan 8.230 nan 0.000 0.475 138 E N -0.546 119.797 120.200 0.239 0.000 2.380 138 E HA 0.710 5.060 4.350 -0.000 0.000 0.281 138 E C -1.457 175.187 176.600 0.073 0.000 0.999 138 E CA -0.984 55.489 56.400 0.122 0.000 0.800 138 E CB 2.162 31.951 29.700 0.148 0.000 1.228 138 E HN -0.093 nan 8.360 nan 0.000 0.436 139 A N 1.746 124.385 122.820 -0.301 0.000 2.488 139 A HA 0.711 5.030 4.320 -0.000 0.000 0.298 139 A C -2.027 175.206 177.584 -0.586 0.000 1.044 139 A CA -0.641 51.221 52.037 -0.292 0.000 0.693 139 A CB 1.027 19.872 19.000 -0.258 0.000 1.272 139 A HN 0.530 nan 8.150 nan 0.000 0.402 140 Y N 0.048 120.370 120.300 0.037 0.000 2.524 140 Y HA 0.501 5.051 4.550 -0.000 0.000 0.347 140 Y C 0.225 176.141 175.900 0.027 0.000 1.005 140 Y CA -0.631 57.493 58.100 0.040 0.000 1.025 140 Y CB 1.874 40.370 38.460 0.059 0.000 1.275 140 Y HN 0.788 nan 8.280 nan 0.000 0.460 141 E N 1.407 121.711 120.200 0.174 0.000 2.338 141 E HA 0.357 4.706 4.350 -0.000 0.000 0.272 141 E C -1.200 175.469 176.600 0.115 0.000 1.029 141 E CA -0.360 56.106 56.400 0.110 0.000 0.872 141 E CB 0.912 30.659 29.700 0.077 0.000 1.015 141 E HN 0.462 nan 8.360 nan 0.000 0.417 142 V N 5.238 125.201 119.914 0.083 0.000 2.322 142 V HA 0.098 4.218 4.120 -0.000 0.000 0.258 142 V C 0.969 177.065 176.094 0.005 0.000 1.074 142 V CA 0.272 62.598 62.300 0.044 0.000 0.909 142 V CB 0.429 32.275 31.823 0.038 0.000 1.090 142 V HN 0.914 nan 8.190 nan 0.000 0.486 143 T N -0.703 113.848 114.554 -0.004 0.000 2.993 143 T HA 0.115 4.465 4.350 -0.000 0.000 0.260 143 T C 0.930 175.601 174.700 -0.047 0.000 0.939 143 T CA 0.372 62.461 62.100 -0.020 0.000 0.886 143 T CB 0.403 69.277 68.868 0.011 0.000 1.209 143 T HN 0.481 nan 8.240 nan 0.000 0.518 144 S N 3.831 119.495 115.700 -0.060 0.000 2.516 144 S HA 0.247 4.717 4.470 -0.000 0.000 0.282 144 S C -1.234 173.280 174.600 -0.144 0.000 1.286 144 S CA -1.278 56.876 58.200 -0.076 0.000 1.066 144 S CB 0.957 64.130 63.200 -0.045 0.000 0.884 144 S HN 0.155 nan 8.310 nan 0.000 0.491 145 P HA -0.069 nan 4.420 nan 0.000 0.231 145 P C 0.697 177.885 177.300 -0.187 0.000 1.158 145 P CA 0.638 63.662 63.100 -0.127 0.000 0.763 145 P CB 0.130 31.785 31.700 -0.076 0.000 0.805 146 K N 0.150 120.408 120.400 -0.237 0.000 2.283 146 K HA -0.015 4.304 4.320 -0.000 0.000 0.202 146 K C 1.820 177.935 176.600 -0.809 0.000 1.048 146 K CA 1.178 57.237 56.287 -0.380 0.000 0.948 146 K CB -0.644 31.699 32.500 -0.261 0.000 0.742 146 K HN 0.291 nan 8.250 nan 0.000 0.458 147 V N -2.276 117.205 119.914 -0.723 0.000 3.451 147 V HA 0.336 4.456 4.120 -0.000 0.000 0.288 147 V C 0.606 176.510 176.094 -0.317 0.000 1.502 147 V CA -0.516 61.314 62.300 -0.783 0.000 1.026 147 V CB -0.348 31.005 31.823 -0.783 0.000 0.840 147 V HN 0.108 nan 8.190 nan 0.000 0.437 148 I N -2.777 117.644 120.570 -0.250 0.000 3.042 148 I HA 0.827 4.996 4.170 -0.000 0.000 0.310 148 I C -3.027 173.002 176.117 -0.145 0.000 1.117 148 I CA -2.775 58.420 61.300 -0.175 0.000 1.003 148 I CB 1.831 39.722 38.000 -0.182 0.000 1.228 148 I HN -0.193 nan 8.210 nan 0.000 0.443 149 P HA 0.206 nan 4.420 nan 0.000 0.271 149 P C -0.199 177.050 177.300 -0.086 0.000 1.218 149 P CA -0.070 62.973 63.100 -0.095 0.000 0.780 149 P CB 0.727 32.375 31.700 -0.087 0.000 0.901 150 E N 0.552 120.715 120.200 -0.061 0.000 2.204 150 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 150 E C 0.222 176.804 176.600 -0.029 0.000 0.989 150 E CA 1.064 57.437 56.400 -0.044 0.000 0.824 150 E CB 0.075 29.756 29.700 -0.032 0.000 0.756 150 E HN 0.528 nan 8.360 nan 0.000 0.477 151 Q N 1.099 120.885 119.800 -0.024 0.000 2.907 151 Q HA 0.247 4.586 4.340 -0.000 0.000 0.262 151 Q C -2.478 173.523 176.000 0.001 0.000 0.997 151 Q CA -1.623 54.178 55.803 -0.003 0.000 0.797 151 Q CB 1.373 30.114 28.738 0.005 0.000 1.228 151 Q HN 0.061 nan 8.270 nan 0.000 0.466 152 P HA 0.033 nan 4.420 nan 0.000 0.271 152 P C -0.221 177.142 177.300 0.104 0.000 1.216 152 P CA -0.287 62.811 63.100 -0.003 0.000 0.776 152 P CB 0.870 32.495 31.700 -0.125 0.000 0.881 153 E N 4.533 124.804 120.200 0.117 0.000 2.406 153 E HA 0.019 4.369 4.350 -0.000 0.000 0.258 153 E C -1.457 175.282 176.600 0.233 0.000 1.043 153 E CA -1.522 54.976 56.400 0.162 0.000 0.929 153 E CB 0.133 29.948 29.700 0.192 0.000 0.969 153 E HN 0.267 nan 8.360 nan 0.000 0.462 154 P HA -0.163 nan 4.420 nan 0.000 0.216 154 P C 0.687 177.956 177.300 -0.051 0.000 1.150 154 P CA 1.512 64.643 63.100 0.052 0.000 0.837 154 P CB 0.009 31.712 31.700 0.006 0.000 0.786 155 T N -6.136 108.442 114.554 0.039 0.000 3.163 155 T HA 0.172 4.521 4.350 -0.000 0.000 0.252 155 T C 0.253 175.034 174.700 0.135 0.000 1.056 155 T CA -0.217 61.896 62.100 0.021 0.000 0.947 155 T CB -0.720 68.146 68.868 -0.002 0.000 1.016 155 T HN -0.157 nan 8.240 nan 0.000 0.554 156 F N 1.377 121.370 119.950 0.071 0.000 2.688 156 F HA 0.452 4.979 4.527 -0.000 0.000 0.376 156 F C -0.084 175.806 175.800 0.150 0.000 1.428 156 F CA -2.738 55.325 58.000 0.105 0.000 1.156 156 F CB -0.054 38.997 39.000 0.085 0.000 1.141 156 F HN 0.024 nan 8.300 nan 0.000 0.521 157 Y N -0.245 120.061 120.300 0.011 0.000 2.403 157 Y HA -0.138 4.411 4.550 -0.000 0.000 0.291 157 Y C 2.497 178.279 175.900 -0.196 0.000 1.143 157 Y CA 1.102 58.990 58.100 -0.353 0.000 1.257 157 Y CB -0.857 36.966 38.460 -1.061 0.000 0.984 157 Y HN 0.097 nan 8.280 nan 0.000 0.550 158 S N -0.548 115.348 115.700 0.326 0.000 2.400 158 S HA -0.203 4.267 4.470 -0.000 0.000 0.232 158 S C 2.183 176.881 174.600 0.164 0.000 1.025 158 S CA 1.322 59.782 58.200 0.434 0.000 0.993 158 S CB -0.088 63.462 63.200 0.582 0.000 0.808 158 S HN 0.456 nan 8.310 nan 0.000 0.478 159 R N 0.864 121.242 120.500 -0.203 0.000 2.057 159 R HA 0.007 4.347 4.340 -0.000 0.000 0.224 159 R C 1.911 178.025 176.300 -0.309 0.000 1.136 159 R CA 1.002 56.789 56.100 -0.522 0.000 0.968 159 R CB -0.039 29.441 30.300 -1.367 0.000 0.863 159 R HN 0.224 nan 8.270 nan 0.000 0.433 160 E N 0.119 120.158 120.200 -0.268 0.000 2.107 160 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 160 E C 1.573 178.027 176.600 -0.245 0.000 0.982 160 E CA 1.018 57.271 56.400 -0.246 0.000 0.809 160 E CB 0.152 29.697 29.700 -0.258 0.000 0.756 160 E HN 0.355 nan 8.360 nan 0.000 0.459 161 M N -0.268 119.191 119.600 -0.235 0.000 2.313 161 M HA 0.148 4.628 4.480 -0.000 0.000 0.273 161 M C 1.356 177.683 176.300 0.046 0.000 1.049 161 M CA 0.047 55.251 55.300 -0.160 0.000 1.004 161 M CB 0.982 33.413 32.600 -0.282 0.000 1.461 161 M HN -0.108 nan 8.290 nan 0.000 0.514 162 V N -1.156 118.788 119.914 0.050 0.000 3.442 162 V HA 0.293 4.413 4.120 -0.000 0.000 0.205 162 V C 2.197 178.270 176.094 -0.034 0.000 1.320 162 V CA 0.960 63.319 62.300 0.098 0.000 1.306 162 V CB -0.693 31.283 31.823 0.256 0.000 1.267 162 V HN 0.255 nan 8.190 nan 0.000 0.538 163 A N 0.590 123.341 122.820 -0.115 0.000 1.865 163 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 163 A C 2.101 179.535 177.584 -0.250 0.000 1.191 163 A CA 2.355 54.208 52.037 -0.306 0.000 0.623 163 A CB -0.652 18.121 19.000 -0.379 0.000 0.826 163 A HN 0.476 nan 8.150 nan 0.000 0.444 164 I N 0.405 120.858 120.570 -0.194 0.000 2.099 164 I HA -0.179 3.991 4.170 -0.000 0.000 0.239 164 I C -0.374 175.699 176.117 -0.072 0.000 1.066 164 I CA 1.843 63.053 61.300 -0.150 0.000 1.324 164 I CB -1.117 36.810 38.000 -0.122 0.000 1.037 164 I HN 0.279 nan 8.210 nan 0.000 0.401 165 P HA -0.144 nan 4.420 nan 0.000 0.220 165 P C 1.686 178.967 177.300 -0.031 0.000 1.148 165 P CA 1.856 64.945 63.100 -0.019 0.000 0.803 165 P CB -0.197 31.467 31.700 -0.060 0.000 0.782 166 S N 0.258 115.914 115.700 -0.074 0.000 2.382 166 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 166 S C 2.211 176.734 174.600 -0.129 0.000 1.027 166 S CA 1.182 59.328 58.200 -0.091 0.000 0.991 166 S CB -1.312 61.810 63.200 -0.130 0.000 0.823 166 S HN 0.142 nan 8.310 nan 0.000 0.469 167 A N 1.787 124.493 122.820 -0.191 0.000 1.929 167 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 167 A C 2.159 179.609 177.584 -0.224 0.000 1.176 167 A CA 1.240 53.129 52.037 -0.247 0.000 0.628 167 A CB -1.040 17.762 19.000 -0.330 0.000 0.816 167 A HN 0.694 nan 8.150 nan 0.000 0.444 168 H N -0.060 118.931 119.070 -0.132 0.000 2.353 168 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 168 H C 2.075 177.406 175.328 0.004 0.000 1.090 168 H CA 1.755 57.742 56.048 -0.102 0.000 1.327 168 H CB -0.283 29.315 29.762 -0.273 0.000 1.383 168 H HN 0.417 nan 8.280 nan 0.000 0.508 169 L N 0.123 121.407 121.223 0.102 0.000 2.046 169 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 169 L C 2.934 179.822 176.870 0.030 0.000 1.077 169 L CA 0.966 55.864 54.840 0.097 0.000 0.747 169 L CB -0.493 41.603 42.059 0.061 0.000 0.896 169 L HN 0.197 nan 8.230 nan 0.000 0.432 170 A N 0.031 122.830 122.820 -0.034 0.000 1.933 170 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 170 A C 2.382 179.942 177.584 -0.041 0.000 1.175 170 A CA 1.593 53.590 52.037 -0.066 0.000 0.628 170 A CB -0.633 18.296 19.000 -0.120 0.000 0.814 170 A HN 0.398 nan 8.150 nan 0.000 0.444 171 A N -1.934 120.870 122.820 -0.027 0.000 2.239 171 A HA 0.384 4.704 4.320 -0.000 0.000 0.209 171 A C 1.763 179.372 177.584 0.042 0.000 1.171 171 A CA 1.337 53.372 52.037 -0.003 0.000 0.768 171 A CB -0.875 18.115 19.000 -0.017 0.000 0.790 171 A HN 1.890 nan 8.150 nan 0.000 0.478 172 G N -2.130 106.705 108.800 0.058 0.000 2.163 172 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.213 172 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.213 172 G C 0.060 175.002 174.900 0.070 0.000 0.991 172 G CA -0.079 45.047 45.100 0.044 0.000 0.653 172 G HN 0.687 nan 8.290 nan 0.000 0.518 173 F N 2.914 122.864 119.950 -0.000 0.000 2.578 173 F HA 0.490 5.017 4.527 -0.000 0.000 0.381 173 F C -1.442 174.334 175.800 -0.040 0.000 1.069 173 F CA -1.440 56.553 58.000 -0.010 0.000 1.231 173 F CB 0.646 39.655 39.000 0.015 0.000 1.086 173 F HN -0.010 nan 8.300 nan 0.000 0.564 174 P HA -0.059 nan 4.420 nan 0.000 0.263 174 P C 0.529 177.714 177.300 -0.192 0.000 1.195 174 P CA -0.022 62.880 63.100 -0.331 0.000 0.762 174 P CB 0.762 32.206 31.700 -0.427 0.000 0.799 175 L N 4.516 125.684 121.223 -0.090 0.000 2.042 175 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 175 L C 1.947 178.559 176.870 -0.429 0.000 1.076 175 L CA 2.520 57.309 54.840 -0.085 0.000 0.749 175 L CB -1.326 40.740 42.059 0.012 0.000 0.893 175 L HN 0.394 nan 8.230 nan 0.000 0.432 176 S N -1.910 113.434 115.700 -0.593 0.000 2.547 176 S HA -0.093 4.376 4.470 -0.000 0.000 0.235 176 S C 1.510 175.801 174.600 -0.516 0.000 0.980 176 S CA 0.871 58.471 58.200 -0.999 0.000 0.941 176 S CB -0.610 62.323 63.200 -0.445 0.000 0.763 176 S HN 0.670 nan 8.310 nan 0.000 0.532 177 E N 0.973 121.000 120.200 -0.289 0.000 2.479 177 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 177 E C 1.814 178.527 176.600 0.187 0.000 1.049 177 E CA 0.479 56.822 56.400 -0.095 0.000 0.870 177 E CB 0.266 29.769 29.700 -0.328 0.000 0.944 177 E HN 0.636 nan 8.360 nan 0.000 0.492 178 V N -2.169 117.828 119.914 0.138 0.000 2.809 178 V HA 0.181 4.301 4.120 -0.000 0.000 0.256 178 V C 0.872 177.002 176.094 0.059 0.000 1.080 178 V CA 1.052 63.420 62.300 0.113 0.000 1.102 178 V CB -0.287 31.576 31.823 0.066 0.000 0.705 178 V HN 0.186 nan 8.190 nan 0.000 0.475 179 G N 0.575 109.413 108.800 0.063 0.000 2.343 179 G HA2 0.292 4.252 3.960 -0.000 0.000 0.289 179 G HA3 0.292 4.252 3.960 -0.000 0.000 0.289 179 G C -0.598 174.402 174.900 0.168 0.000 1.295 179 G CA -0.693 44.463 45.100 0.094 0.000 0.869 179 G HN 0.810 nan 8.290 nan 0.000 0.522 180 R N -0.055 120.540 120.500 0.158 0.000 2.641 180 R HA 0.534 4.874 4.340 -0.000 0.000 0.269 180 R C -2.521 173.924 176.300 0.242 0.000 1.074 180 R CA -0.894 55.312 56.100 0.178 0.000 1.133 180 R CB 0.245 30.605 30.300 0.100 0.000 1.029 180 R HN 0.257 nan 8.270 nan 0.000 0.488 181 P HA 0.024 nan 4.420 nan 0.000 0.268 181 P C -0.826 176.445 177.300 -0.050 0.000 1.205 181 P CA -0.004 63.078 63.100 -0.031 0.000 0.771 181 P CB 0.517 32.192 31.700 -0.042 0.000 0.858 182 L N 2.544 123.694 121.223 -0.123 0.000 2.295 182 L HA 0.303 4.643 4.340 -0.000 0.000 0.285 182 L C 0.993 177.814 176.870 -0.083 0.000 1.035 182 L CA -0.540 54.242 54.840 -0.096 0.000 0.806 182 L CB 0.794 42.789 42.059 -0.107 0.000 1.214 182 L HN 0.323 nan 8.230 nan 0.000 0.426 183 E N 1.007 121.153 120.200 -0.090 0.000 2.390 183 E HA -0.061 4.289 4.350 -0.000 0.000 0.261 183 E C 0.123 176.694 176.600 -0.049 0.000 1.076 183 E CA -0.206 56.174 56.400 -0.033 0.000 0.905 183 E CB 1.096 30.817 29.700 0.035 0.000 0.984 183 E HN 0.556 nan 8.360 nan 0.000 0.427 184 D N 0.991 121.445 120.400 0.090 0.000 2.133 184 D HA -0.237 4.403 4.640 -0.000 0.000 0.195 184 D C 1.733 178.066 176.300 0.055 0.000 0.997 184 D CA 1.935 56.013 54.000 0.130 0.000 0.840 184 D CB 0.024 40.933 40.800 0.181 0.000 0.947 184 D HN 0.654 nan 8.370 nan 0.000 0.452 185 H N -0.874 118.211 119.070 0.025 0.000 2.518 185 H HA 0.107 4.663 4.556 -0.000 0.000 0.289 185 H C 1.350 176.679 175.328 0.002 0.000 1.051 185 H CA 1.183 57.237 56.048 0.010 0.000 1.280 185 H CB -0.288 29.480 29.762 0.010 0.000 1.380 185 H HN 0.278 nan 8.280 nan 0.000 0.566 186 E N 0.779 120.692 120.200 -0.479 0.000 2.478 186 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 186 E C -0.106 176.400 176.600 -0.157 0.000 1.045 186 E CA -0.045 56.160 56.400 -0.325 0.000 0.868 186 E CB 0.368 29.863 29.700 -0.343 0.000 0.885 186 E HN 0.590 nan 8.360 nan 0.000 0.505 187 I N 2.367 122.857 120.570 -0.134 0.000 2.291 187 I HA 0.061 4.231 4.170 -0.000 0.000 0.292 187 I C 0.065 176.128 176.117 -0.090 0.000 1.064 187 I CA -0.643 60.583 61.300 -0.124 0.000 1.269 187 I CB 1.003 38.891 38.000 -0.185 0.000 1.418 187 I HN -0.224 nan 8.210 nan 0.000 0.485 188 V N 7.398 127.270 119.914 -0.070 0.000 2.673 188 V HA 0.055 4.175 4.120 -0.000 0.000 0.303 188 V C 0.532 176.581 176.094 -0.075 0.000 1.046 188 V CA 0.288 62.562 62.300 -0.044 0.000 1.126 188 V CB 0.197 32.011 31.823 -0.015 0.000 0.934 188 V HN 0.699 nan 8.190 nan 0.000 0.487 189 R N 3.403 123.862 120.500 -0.068 0.000 2.750 189 R HA 0.621 4.960 4.340 -0.000 0.000 0.281 189 R C -0.729 175.536 176.300 -0.057 0.000 0.972 189 R CA -0.600 55.411 56.100 -0.149 0.000 0.912 189 R CB 1.967 32.165 30.300 -0.170 0.000 1.187 189 R HN 0.659 nan 8.270 nan 0.000 0.464 190 F N -0.327 119.611 119.950 -0.020 0.000 2.378 190 F HA 0.511 5.037 4.527 -0.000 0.000 0.325 190 F C -0.087 175.705 175.800 -0.013 0.000 1.097 190 F CA -1.249 56.742 58.000 -0.014 0.000 1.079 190 F CB 0.546 39.537 39.000 -0.016 0.000 1.240 190 F HN 0.175 nan 8.300 nan 0.000 0.519 191 N N 2.013 120.894 118.700 0.302 0.000 2.488 191 N HA 0.244 4.984 4.740 -0.000 0.000 0.274 191 N C -0.695 174.987 175.510 0.286 0.000 1.111 191 N CA -0.328 52.838 53.050 0.195 0.000 0.974 191 N CB 0.783 39.338 38.487 0.113 0.000 1.089 191 N HN 0.555 nan 8.380 nan 0.000 0.465 192 R N 2.329 122.949 120.500 0.199 0.000 2.229 192 R HA 0.337 4.677 4.340 -0.000 0.000 0.332 192 R C -2.027 174.329 176.300 0.094 0.000 0.989 192 R CA -1.440 54.769 56.100 0.182 0.000 0.842 192 R CB 0.446 30.837 30.300 0.152 0.000 1.119 192 R HN 0.333 nan 8.270 nan 0.000 0.456 193 P HA 0.003 nan 4.420 nan 0.000 0.263 193 P C -0.666 176.660 177.300 0.044 0.000 1.195 193 P CA 0.011 63.139 63.100 0.046 0.000 0.762 193 P CB 0.772 32.491 31.700 0.032 0.000 0.799 194 A N 3.364 126.205 122.820 0.035 0.000 2.351 194 A HA 0.287 4.607 4.320 -0.000 0.000 0.257 194 A C 0.106 177.710 177.584 0.032 0.000 1.087 194 A CA -0.548 51.507 52.037 0.031 0.000 0.798 194 A CB 0.295 19.308 19.000 0.020 0.000 1.033 194 A HN 0.416 nan 8.150 nan 0.000 0.488 195 V N 2.799 122.735 119.914 0.036 0.000 2.521 195 V HA 0.084 4.204 4.120 -0.000 0.000 0.286 195 V C 0.541 176.647 176.094 0.021 0.000 1.034 195 V CA 0.357 62.677 62.300 0.034 0.000 1.045 195 V CB 0.175 32.023 31.823 0.041 0.000 0.974 195 V HN 0.965 nan 8.190 nan 0.000 0.480 196 E N 3.612 123.822 120.200 0.018 0.000 2.232 196 E HA 0.488 4.838 4.350 -0.000 0.000 0.265 196 E C -0.809 175.796 176.600 0.008 0.000 1.001 196 E CA -0.752 55.655 56.400 0.012 0.000 0.870 196 E CB 1.528 31.235 29.700 0.012 0.000 1.175 196 E HN 0.646 nan 8.360 nan 0.000 0.407 197 Q N 1.212 121.015 119.800 0.005 0.000 2.316 197 Q HA 0.360 4.700 4.340 -0.000 0.000 0.264 197 Q C -1.365 174.636 176.000 0.002 0.000 0.987 197 Q CA -0.421 55.384 55.803 0.002 0.000 0.852 197 Q CB 1.697 30.434 28.738 -0.002 0.000 1.287 197 Q HN 0.366 nan 8.270 nan 0.000 0.448 198 D N 1.069 121.471 120.400 0.002 0.000 2.445 198 D HA 0.262 4.902 4.640 -0.000 0.000 0.236 198 D C 0.094 176.395 176.300 0.001 0.000 1.315 198 D CA -0.111 53.891 54.000 0.002 0.000 0.924 198 D CB 0.455 41.258 40.800 0.004 0.000 1.447 198 D HN 0.628 nan 8.370 nan 0.000 0.532 199 G N 1.754 110.554 108.800 -0.000 0.000 2.608 199 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.210 199 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.210 199 G C 1.027 175.925 174.900 -0.003 0.000 1.139 199 G CA -0.015 45.084 45.100 -0.002 0.000 0.812 199 G HN 0.431 nan 8.290 nan 0.000 0.529 200 E N -0.186 120.012 120.200 -0.003 0.000 2.476 200 E HA 0.478 4.828 4.350 -0.000 0.000 0.199 200 E C 1.053 177.650 176.600 -0.005 0.000 1.021 200 E CA -0.181 56.216 56.400 -0.005 0.000 0.907 200 E CB 0.408 30.105 29.700 -0.005 0.000 0.974 200 E HN 0.331 nan 8.360 nan 0.000 0.489 201 A N 0.659 123.478 122.820 -0.001 0.000 2.282 201 A HA 0.589 4.908 4.320 -0.000 0.000 0.319 201 A C -0.704 176.881 177.584 0.002 0.000 1.121 201 A CA -0.525 51.513 52.037 0.001 0.000 0.836 201 A CB 0.640 19.643 19.000 0.005 0.000 1.146 201 A HN 0.229 nan 8.150 nan 0.000 0.494 202 L N 1.445 122.670 121.223 0.004 0.000 2.296 202 L HA 0.522 4.862 4.340 -0.000 0.000 0.286 202 L C -0.966 175.913 176.870 0.014 0.000 1.023 202 L CA -0.755 54.089 54.840 0.006 0.000 0.812 202 L CB 1.805 43.865 42.059 0.002 0.000 1.223 202 L HN 0.398 nan 8.230 nan 0.000 0.421 203 V N 2.575 122.499 119.914 0.017 0.000 2.378 203 V HA 0.797 4.917 4.120 -0.000 0.000 0.288 203 V C 0.409 176.519 176.094 0.027 0.000 1.016 203 V CA -0.227 62.085 62.300 0.021 0.000 0.840 203 V CB 1.079 32.912 31.823 0.017 0.000 0.994 203 V HN 0.956 nan 8.190 nan 0.000 0.431 204 G N 2.914 111.734 108.800 0.032 0.000 3.195 204 G HA2 0.740 4.700 3.960 -0.000 0.000 0.217 204 G HA3 0.740 4.700 3.960 -0.000 0.000 0.217 204 G C -1.353 173.568 174.900 0.034 0.000 1.166 204 G CA -0.492 44.630 45.100 0.037 0.000 0.812 204 G HN 0.644 nan 8.290 nan 0.000 0.617 205 V N -0.758 119.176 119.914 0.034 0.000 3.114 205 V HA 0.560 4.679 4.120 -0.000 0.000 0.308 205 V C -0.626 175.486 176.094 0.031 0.000 1.168 205 V CA -0.728 61.589 62.300 0.028 0.000 1.015 205 V CB 2.199 34.031 31.823 0.016 0.000 1.050 205 V HN 0.598 nan 8.190 nan 0.000 0.433 206 V N 5.072 125.005 119.914 0.032 0.000 2.450 206 V HA 0.130 4.250 4.120 -0.000 0.000 0.281 206 V C 1.543 177.645 176.094 0.013 0.000 1.019 206 V CA 1.097 63.416 62.300 0.032 0.000 1.062 206 V CB 0.655 32.496 31.823 0.030 0.000 0.979 206 V HN 1.127 nan 8.190 nan 0.000 0.477 207 S N 3.775 119.484 115.700 0.016 0.000 2.425 207 S HA 0.368 4.838 4.470 -0.000 0.000 0.225 207 S C 0.702 175.293 174.600 -0.015 0.000 1.024 207 S CA 0.431 58.621 58.200 -0.017 0.000 0.951 207 S CB 0.232 63.394 63.200 -0.063 0.000 0.796 207 S HN 1.311 nan 8.310 nan 0.000 0.498 208 A N 0.489 123.311 122.820 0.003 0.000 2.594 208 A HA 0.617 4.937 4.320 -0.000 0.000 0.296 208 A C -1.197 176.259 177.584 -0.213 0.000 1.061 208 A CA -0.828 51.155 52.037 -0.090 0.000 0.689 208 A CB 0.740 19.689 19.000 -0.085 0.000 1.280 208 A HN 0.206 nan 8.150 nan 0.000 0.406 209 I N 1.989 122.374 120.570 -0.308 0.000 2.352 209 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 209 I C -0.037 175.587 176.117 -0.821 0.000 1.036 209 I CA -0.112 60.896 61.300 -0.486 0.000 1.336 209 I CB 1.007 38.778 38.000 -0.382 0.000 1.407 209 I HN 0.747 nan 8.210 nan 0.000 0.497 210 D N 6.971 126.863 120.400 -0.846 0.000 2.435 210 D HA 0.063 4.703 4.640 -0.000 0.000 0.230 210 D C 0.171 176.181 176.300 -0.483 0.000 1.215 210 D CA -0.065 53.403 54.000 -0.887 0.000 0.947 210 D CB 0.127 40.285 40.800 -1.070 0.000 1.048 210 D HN 0.264 nan 8.370 nan 0.000 0.512 211 H N 3.623 122.563 119.070 -0.217 0.000 2.629 211 H HA 0.172 4.728 4.556 -0.000 0.000 0.357 211 H C -1.393 173.697 175.328 -0.396 0.000 1.121 211 H CA -1.508 54.441 56.048 -0.164 0.000 1.406 211 H CB 0.801 30.493 29.762 -0.118 0.000 1.456 211 H HN 0.442 nan 8.280 nan 0.000 0.579 212 P HA 0.051 nan 4.420 nan 0.000 0.257 212 P C 0.491 177.672 177.300 -0.198 0.000 1.325 212 P CA 0.291 63.204 63.100 -0.311 0.000 0.850 212 P CB 0.061 31.509 31.700 -0.419 0.000 1.324 213 F N 0.357 120.334 119.950 0.046 0.000 2.473 213 F HA 0.324 4.851 4.527 -0.000 0.000 0.294 213 F C 1.957 177.603 175.800 -0.257 0.000 1.103 213 F CA 0.730 58.683 58.000 -0.078 0.000 1.442 213 F CB -1.121 37.784 39.000 -0.157 0.000 1.097 213 F HN 0.077 nan 8.300 nan 0.000 0.547 214 G N 0.822 109.415 108.800 -0.344 0.000 2.160 214 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 214 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 214 G C -0.025 174.618 174.900 -0.428 0.000 1.022 214 G CA -0.158 44.375 45.100 -0.946 0.000 0.741 214 G HN 0.280 nan 8.290 nan 0.000 0.508 215 N N -0.631 117.955 118.700 -0.190 0.000 2.482 215 N HA 0.428 5.168 4.740 -0.000 0.000 0.260 215 N C 0.222 175.659 175.510 -0.123 0.000 1.236 215 N CA -0.047 52.991 53.050 -0.021 0.000 0.938 215 N CB 1.546 40.183 38.487 0.251 0.000 1.128 215 N HN 0.120 nan 8.380 nan 0.000 0.448 216 V N 2.067 121.997 119.914 0.028 0.000 2.357 216 V HA 0.290 4.410 4.120 -0.000 0.000 0.284 216 V C -0.709 175.511 176.094 0.210 0.000 1.018 216 V CA -0.751 61.552 62.300 0.006 0.000 0.841 216 V CB 0.606 32.417 31.823 -0.020 0.000 0.991 216 V HN 0.507 nan 8.190 nan 0.000 0.437 217 W N 3.173 124.440 121.300 -0.056 0.000 2.478 217 W HA 0.663 5.323 4.660 -0.000 0.000 0.318 217 W C 0.618 177.089 176.519 -0.080 0.000 1.062 217 W CA -0.992 56.309 57.345 -0.074 0.000 1.210 217 W CB 1.636 31.058 29.460 -0.063 0.000 1.325 217 W HN 0.654 nan 8.180 nan 0.000 0.496 218 T N -0.744 113.890 114.554 0.133 0.000 2.937 218 T HA 0.246 4.595 4.350 -0.000 0.000 0.283 218 T C 0.707 175.436 174.700 0.048 0.000 1.012 218 T CA -0.725 61.419 62.100 0.074 0.000 0.997 218 T CB 1.322 70.228 68.868 0.063 0.000 1.136 218 T HN 0.365 nan 8.240 nan 0.000 0.551 219 N N 0.137 118.869 118.700 0.053 0.000 2.313 219 N HA 0.091 4.831 4.740 -0.000 0.000 0.207 219 N C -0.288 175.407 175.510 0.309 0.000 1.141 219 N CA -0.323 52.787 53.050 0.100 0.000 0.830 219 N CB -0.638 37.873 38.487 0.039 0.000 1.008 219 N HN 0.686 nan 8.380 nan 0.000 0.481 220 I N 1.539 122.259 120.570 0.250 0.000 2.301 220 I HA 0.077 4.247 4.170 -0.000 0.000 0.292 220 I C 0.709 176.904 176.117 0.131 0.000 1.046 220 I CA -0.510 60.885 61.300 0.157 0.000 1.282 220 I CB 0.365 38.399 38.000 0.057 0.000 1.409 220 I HN 0.145 nan 8.210 nan 0.000 0.484 221 H N 6.347 125.360 119.070 -0.095 0.000 2.505 221 H HA 0.248 4.804 4.556 -0.000 0.000 0.355 221 H C 1.121 176.270 175.328 -0.299 0.000 1.179 221 H CA -0.362 55.435 56.048 -0.418 0.000 1.343 221 H CB 1.373 30.788 29.762 -0.579 0.000 1.501 221 H HN 0.614 nan 8.280 nan 0.000 0.569 222 R N 0.735 120.634 120.500 -1.002 0.000 2.119 222 R HA -0.182 4.158 4.340 -0.000 0.000 0.246 222 R C 1.930 178.052 176.300 -0.296 0.000 1.146 222 R CA 2.476 58.209 56.100 -0.613 0.000 0.962 222 R CB -0.513 29.374 30.300 -0.688 0.000 0.863 222 R HN 0.815 nan 8.270 nan 0.000 0.442 223 T N -1.209 113.296 114.554 -0.083 0.000 2.759 223 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 223 T C 1.409 176.087 174.700 -0.036 0.000 1.042 223 T CA 1.612 63.715 62.100 0.005 0.000 1.140 223 T CB -0.357 68.557 68.868 0.076 0.000 0.864 223 T HN 0.279 nan 8.240 nan 0.000 0.455 224 D N 1.463 121.845 120.400 -0.030 0.000 2.117 224 D HA 0.028 4.668 4.640 -0.000 0.000 0.198 224 D C 2.268 178.530 176.300 -0.063 0.000 0.982 224 D CA 0.875 54.853 54.000 -0.035 0.000 0.828 224 D CB -0.230 40.563 40.800 -0.012 0.000 0.967 224 D HN 0.392 nan 8.370 nan 0.000 0.464 225 L N 1.272 122.432 121.223 -0.103 0.000 2.017 225 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 225 L C 2.600 179.404 176.870 -0.111 0.000 1.073 225 L CA 1.276 56.046 54.840 -0.117 0.000 0.745 225 L CB -0.590 41.367 42.059 -0.170 0.000 0.894 225 L HN 0.120 nan 8.230 nan 0.000 0.432 226 E N 0.945 121.071 120.200 -0.123 0.000 2.274 226 E HA -0.265 4.084 4.350 -0.000 0.000 0.194 226 E C 2.018 178.574 176.600 -0.073 0.000 0.996 226 E CA 0.891 57.227 56.400 -0.106 0.000 0.840 226 E CB -0.214 29.415 29.700 -0.118 0.000 0.772 226 E HN 0.460 nan 8.360 nan 0.000 0.491 227 K N 1.206 121.569 120.400 -0.063 0.000 2.148 227 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 227 K C 1.754 178.330 176.600 -0.041 0.000 1.050 227 K CA 1.140 57.400 56.287 -0.046 0.000 0.942 227 K CB -0.074 32.403 32.500 -0.038 0.000 0.724 227 K HN 0.164 nan 8.250 nan 0.000 0.446 228 A N 0.109 122.901 122.820 -0.046 0.000 2.307 228 A HA 0.280 4.600 4.320 -0.000 0.000 0.218 228 A C 1.130 178.690 177.584 -0.040 0.000 1.228 228 A CA 0.485 52.499 52.037 -0.039 0.000 0.857 228 A CB -0.216 18.762 19.000 -0.037 0.000 0.897 228 A HN 0.523 nan 8.150 nan 0.000 0.495 229 G N -0.556 108.216 108.800 -0.047 0.000 2.153 229 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 229 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 229 G C 0.047 174.915 174.900 -0.053 0.000 0.994 229 G CA 0.436 45.508 45.100 -0.045 0.000 0.698 229 G HN 0.494 nan 8.290 nan 0.000 0.521 230 I N 1.263 121.792 120.570 -0.070 0.000 2.315 230 I HA 0.603 4.773 4.170 -0.000 0.000 0.291 230 I C 1.031 177.071 176.117 -0.128 0.000 1.006 230 I CA 0.267 61.517 61.300 -0.083 0.000 1.265 230 I CB 1.355 39.307 38.000 -0.080 0.000 1.387 230 I HN 0.200 nan 8.210 nan 0.000 0.475 231 G N 4.358 113.086 108.800 -0.120 0.000 2.949 231 G HA2 0.469 4.429 3.960 -0.000 0.000 0.285 231 G HA3 0.469 4.429 3.960 -0.000 0.000 0.285 231 G C -1.397 173.422 174.900 -0.135 0.000 1.395 231 G CA -0.588 44.401 45.100 -0.185 0.000 0.901 231 G HN 0.226 nan 8.290 nan 0.000 0.519 232 Y N 0.265 120.538 120.300 -0.046 0.000 2.712 232 Y HA 0.313 4.863 4.550 -0.000 0.000 0.333 232 Y C 1.679 177.563 175.900 -0.027 0.000 1.225 232 Y CA 1.632 59.709 58.100 -0.038 0.000 1.499 232 Y CB 0.869 39.304 38.460 -0.040 0.000 1.288 232 Y HN 1.202 nan 8.280 nan 0.000 0.575 233 G N 0.933 109.830 108.800 0.162 0.000 2.232 233 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.226 233 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.226 233 G C 0.305 175.235 174.900 0.050 0.000 0.996 233 G CA -0.302 44.846 45.100 0.081 0.000 0.626 233 G HN 1.066 nan 8.290 nan 0.000 0.509 234 A N 0.937 123.781 122.820 0.038 0.000 2.492 234 A HA 0.620 4.940 4.320 -0.000 0.000 0.254 234 A C 0.789 178.388 177.584 0.025 0.000 1.091 234 A CA 0.192 52.239 52.037 0.017 0.000 0.768 234 A CB 0.067 19.063 19.000 -0.006 0.000 1.028 234 A HN 0.508 nan 8.150 nan 0.000 0.498 235 R N 1.948 122.462 120.500 0.022 0.000 2.351 235 R HA 0.365 4.705 4.340 -0.000 0.000 0.318 235 R C -0.780 175.535 176.300 0.024 0.000 1.055 235 R CA 0.272 56.388 56.100 0.027 0.000 0.968 235 R CB 0.151 30.465 30.300 0.023 0.000 0.974 235 R HN 0.656 nan 8.270 nan 0.000 0.439 236 L N 2.693 123.937 121.223 0.034 0.000 2.342 236 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 236 L C 0.125 177.023 176.870 0.047 0.000 1.008 236 L CA -0.965 53.894 54.840 0.032 0.000 0.818 236 L CB 2.002 44.078 42.059 0.028 0.000 1.296 236 L HN 0.448 nan 8.230 nan 0.000 0.427 237 R N 2.401 122.927 120.500 0.043 0.000 2.343 237 R HA 0.551 4.891 4.340 -0.000 0.000 0.320 237 R C -1.643 174.698 176.300 0.068 0.000 0.956 237 R CA -0.736 55.397 56.100 0.055 0.000 0.836 237 R CB 1.385 31.705 30.300 0.033 0.000 1.151 237 R HN 0.411 nan 8.270 nan 0.000 0.450 238 L N 4.254 125.546 121.223 0.115 0.000 2.316 238 L HA 0.434 4.774 4.340 -0.000 0.000 0.280 238 L C -1.179 175.806 176.870 0.192 0.000 1.006 238 L CA 0.002 54.922 54.840 0.132 0.000 0.836 238 L CB 1.937 44.071 42.059 0.123 0.000 1.221 238 L HN 0.563 nan 8.230 nan 0.000 0.418 239 T N 6.342 120.968 114.554 0.119 0.000 2.744 239 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 239 T C 0.005 174.775 174.700 0.117 0.000 0.957 239 T CA -0.306 61.849 62.100 0.092 0.000 1.002 239 T CB 0.589 69.477 68.868 0.032 0.000 0.919 239 T HN 0.440 nan 8.240 nan 0.000 0.468 240 L N 2.514 123.833 121.223 0.161 0.000 2.331 240 L HA 0.462 4.802 4.340 -0.000 0.000 0.275 240 L C 0.699 177.624 176.870 0.092 0.000 1.022 240 L CA -0.801 54.130 54.840 0.152 0.000 0.812 240 L CB 1.092 43.297 42.059 0.245 0.000 1.257 240 L HN 0.608 nan 8.230 nan 0.000 0.435 241 D N 1.740 122.184 120.400 0.073 0.000 2.983 241 D HA -0.205 4.435 4.640 -0.000 0.000 0.225 241 D C 1.172 177.489 176.300 0.028 0.000 1.174 241 D CA 1.508 55.539 54.000 0.051 0.000 0.831 241 D CB -0.640 40.194 40.800 0.057 0.000 1.104 241 D HN 1.054 nan 8.370 nan 0.000 0.421 242 G N -2.042 106.773 108.800 0.025 0.000 2.302 242 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.263 242 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.263 242 G C 1.126 176.021 174.900 -0.009 0.000 0.995 242 G CA 1.728 46.834 45.100 0.010 0.000 0.622 242 G HN 1.418 nan 8.290 nan 0.000 0.538 243 V N -3.290 116.612 119.914 -0.020 0.000 3.305 243 V HA 0.536 4.656 4.120 -0.000 0.000 0.247 243 V C 1.244 177.275 176.094 -0.105 0.000 1.426 243 V CA 0.279 62.548 62.300 -0.052 0.000 1.162 243 V CB 0.130 31.927 31.823 -0.044 0.000 0.961 243 V HN 0.250 nan 8.190 nan 0.000 0.449 244 L N 4.435 125.592 121.223 -0.110 0.000 2.385 244 L HA 0.424 4.764 4.340 -0.000 0.000 0.285 244 L C -2.389 174.262 176.870 -0.365 0.000 1.125 244 L CA -0.989 53.701 54.840 -0.250 0.000 0.890 244 L CB 0.901 42.878 42.059 -0.137 0.000 1.251 244 L HN 0.305 nan 8.230 nan 0.000 0.445 245 P HA 0.573 nan 4.420 nan 0.000 0.285 245 P C -1.172 175.670 177.300 -0.762 0.000 1.285 245 P CA -0.563 62.312 63.100 -0.377 0.000 0.854 245 P CB 1.449 33.037 31.700 -0.187 0.000 1.180 246 F N -1.192 118.756 119.950 -0.003 0.000 2.619 246 F HA 0.445 4.972 4.527 -0.000 0.000 0.308 246 F C 0.080 175.891 175.800 0.018 0.000 1.097 246 F CA -0.460 57.547 58.000 0.012 0.000 0.953 246 F CB 2.417 41.435 39.000 0.029 0.000 1.287 246 F HN 0.164 nan 8.300 nan 0.000 0.446 247 E N 1.603 121.926 120.200 0.206 0.000 2.241 247 E HA 0.814 5.164 4.350 -0.000 0.000 0.263 247 E C -1.309 175.363 176.600 0.119 0.000 0.882 247 E CA -0.822 55.653 56.400 0.124 0.000 0.769 247 E CB 2.333 32.075 29.700 0.070 0.000 1.185 247 E HN 0.730 nan 8.360 nan 0.000 0.415 248 A N 3.643 126.523 122.820 0.100 0.000 2.610 248 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 248 A C -2.841 174.784 177.584 0.069 0.000 1.086 248 A CA -1.373 50.715 52.037 0.085 0.000 0.677 248 A CB 1.440 20.499 19.000 0.098 0.000 1.278 248 A HN 0.360 nan 8.150 nan 0.000 0.414 249 P HA 0.332 nan 4.420 nan 0.000 0.275 249 P C -0.466 176.881 177.300 0.079 0.000 1.228 249 P CA -0.230 62.906 63.100 0.060 0.000 0.786 249 P CB 0.630 32.361 31.700 0.052 0.000 0.927 250 L N 3.401 124.675 121.223 0.085 0.000 2.500 250 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 250 L C 0.334 177.347 176.870 0.238 0.000 1.149 250 L CA 1.030 55.948 54.840 0.131 0.000 0.897 250 L CB -0.561 41.537 42.059 0.065 0.000 1.178 250 L HN 0.544 nan 8.230 nan 0.000 0.473 251 T N 2.163 116.845 114.554 0.214 0.000 2.924 251 T HA 0.584 4.934 4.350 -0.000 0.000 0.291 251 T C -2.146 172.546 174.700 -0.014 0.000 1.045 251 T CA -1.792 60.349 62.100 0.068 0.000 1.015 251 T CB 1.700 70.555 68.868 -0.021 0.000 1.103 251 T HN 0.337 nan 8.240 nan 0.000 0.496 252 P HA 0.110 nan 4.420 nan 0.000 0.218 252 P C 0.561 177.699 177.300 -0.269 0.000 1.149 252 P CA 0.923 63.743 63.100 -0.467 0.000 0.817 252 P CB 0.186 31.512 31.700 -0.622 0.000 0.785 253 T N -3.771 110.587 114.554 -0.328 0.000 2.754 253 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 253 T C 0.109 174.490 174.700 -0.531 0.000 1.205 253 T CA -0.611 61.162 62.100 -0.545 0.000 1.009 253 T CB 0.107 68.764 68.868 -0.352 0.000 1.368 253 T HN -0.341 nan 8.240 nan 0.000 0.509 254 F N 1.180 120.949 119.950 -0.301 0.000 2.102 254 F HA 0.135 4.662 4.527 -0.000 0.000 0.298 254 F C 2.747 178.459 175.800 -0.147 0.000 1.105 254 F CA 1.244 59.087 58.000 -0.261 0.000 1.239 254 F CB -0.937 37.890 39.000 -0.288 0.000 0.991 254 F HN 0.622 nan 8.300 nan 0.000 0.474 255 A N -0.242 122.609 122.820 0.051 0.000 2.121 255 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 255 A C 1.680 179.257 177.584 -0.012 0.000 1.154 255 A CA 1.481 53.529 52.037 0.018 0.000 0.679 255 A CB -0.765 18.237 19.000 0.004 0.000 0.795 255 A HN 0.280 nan 8.150 nan 0.000 0.458 256 D N 0.294 120.670 120.400 -0.041 0.000 2.310 256 D HA -0.011 4.628 4.640 -0.000 0.000 0.212 256 D C 1.880 178.174 176.300 -0.010 0.000 0.965 256 D CA 1.098 55.073 54.000 -0.042 0.000 0.879 256 D CB -0.164 40.591 40.800 -0.074 0.000 0.921 256 D HN 0.487 nan 8.370 nan 0.000 0.510 257 A N 0.133 122.957 122.820 0.008 0.000 2.168 257 A HA 0.336 4.656 4.320 -0.000 0.000 0.215 257 A C 1.658 179.257 177.584 0.025 0.000 1.152 257 A CA 1.412 53.466 52.037 0.029 0.000 0.716 257 A CB -0.232 18.797 19.000 0.049 0.000 0.794 257 A HN 0.320 nan 8.150 nan 0.000 0.465 258 G N -0.540 108.269 108.800 0.015 0.000 2.650 258 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 258 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 258 G C -0.241 174.668 174.900 0.014 0.000 1.263 258 G CA -0.016 45.092 45.100 0.012 0.000 0.960 258 G HN 0.406 nan 8.290 nan 0.000 0.548 259 E N 1.159 121.369 120.200 0.018 0.000 2.415 259 E HA 0.303 4.653 4.350 -0.000 0.000 0.262 259 E C 1.123 177.733 176.600 0.017 0.000 1.038 259 E CA -0.169 56.241 56.400 0.016 0.000 0.921 259 E CB 0.322 30.034 29.700 0.020 0.000 0.950 259 E HN 0.483 nan 8.360 nan 0.000 0.438 260 I N 1.290 121.866 120.570 0.010 0.000 2.826 260 I HA -0.120 4.050 4.170 -0.000 0.000 0.295 260 I C 1.575 177.700 176.117 0.014 0.000 1.213 260 I CA 1.457 62.760 61.300 0.005 0.000 1.436 260 I CB -0.098 37.901 38.000 -0.002 0.000 1.348 260 I HN 0.815 nan 8.210 nan 0.000 0.570 261 G N 4.197 113.005 108.800 0.013 0.000 2.234 261 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.235 261 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.235 261 G C 0.280 175.211 174.900 0.052 0.000 0.997 261 G CA -0.420 44.696 45.100 0.027 0.000 0.623 261 G HN 0.575 nan 8.290 nan 0.000 0.514 262 N N 1.051 119.782 118.700 0.051 0.000 2.453 262 N HA 0.376 5.116 4.740 -0.000 0.000 0.253 262 N C 0.778 176.335 175.510 0.079 0.000 1.252 262 N CA -0.219 52.872 53.050 0.068 0.000 0.917 262 N CB 0.430 38.950 38.487 0.056 0.000 1.117 262 N HN 0.202 nan 8.380 nan 0.000 0.442 263 I N 1.116 121.746 120.570 0.100 0.000 2.556 263 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 263 I C 0.542 176.718 176.117 0.098 0.000 1.114 263 I CA -0.427 60.934 61.300 0.101 0.000 1.418 263 I CB -0.272 37.811 38.000 0.139 0.000 1.394 263 I HN 0.404 nan 8.210 nan 0.000 0.552 264 A N 8.164 131.054 122.820 0.117 0.000 2.318 264 A HA 0.766 5.086 4.320 -0.000 0.000 0.317 264 A C -0.490 177.230 177.584 0.227 0.000 1.159 264 A CA -0.537 51.586 52.037 0.144 0.000 0.799 264 A CB 0.877 19.948 19.000 0.118 0.000 1.194 264 A HN 0.621 nan 8.150 nan 0.000 0.479 265 I N 3.347 124.032 120.570 0.191 0.000 2.378 265 I HA 0.559 4.729 4.170 -0.000 0.000 0.291 265 I C -0.479 175.768 176.117 0.216 0.000 0.992 265 I CA -0.527 60.875 61.300 0.170 0.000 1.154 265 I CB 1.131 39.181 38.000 0.083 0.000 1.315 265 I HN 0.833 nan 8.210 nan 0.000 0.448 266 Y N 4.396 124.688 120.300 -0.013 0.000 2.705 266 Y HA 0.727 5.277 4.550 -0.000 0.000 0.332 266 Y C -1.843 174.029 175.900 -0.046 0.000 1.221 266 Y CA -1.485 56.599 58.100 -0.028 0.000 1.059 266 Y CB 1.126 39.489 38.460 -0.161 0.000 1.298 266 Y HN 0.203 nan 8.280 nan 0.000 0.459 267 L N 3.606 124.823 121.223 -0.011 0.000 2.272 267 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 267 L C -0.415 176.401 176.870 -0.090 0.000 1.032 267 L CA -0.849 53.882 54.840 -0.181 0.000 0.810 267 L CB 1.101 43.067 42.059 -0.155 0.000 1.205 267 L HN 0.807 nan 8.230 nan 0.000 0.422 268 N N 0.748 119.278 118.700 -0.284 0.000 2.327 268 N HA -0.001 4.739 4.740 -0.000 0.000 0.257 268 N C 0.924 176.361 175.510 -0.122 0.000 1.281 268 N CA -0.121 52.834 53.050 -0.159 0.000 0.942 268 N CB 0.371 38.478 38.487 -0.633 0.000 1.199 268 N HN 0.535 nan 8.380 nan 0.000 0.532 269 S N -1.982 113.673 115.700 -0.075 0.000 2.555 269 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 269 S C 1.349 175.944 174.600 -0.009 0.000 0.978 269 S CA 0.178 58.375 58.200 -0.004 0.000 0.934 269 S CB -0.276 62.965 63.200 0.069 0.000 0.766 269 S HN 0.554 nan 8.310 nan 0.000 0.533 270 R N 0.664 121.113 120.500 -0.086 0.000 2.334 270 R HA 0.193 4.533 4.340 -0.000 0.000 0.216 270 R C 1.274 177.607 176.300 0.055 0.000 0.905 270 R CA 0.631 56.757 56.100 0.043 0.000 1.064 270 R CB -0.270 30.067 30.300 0.062 0.000 1.046 270 R HN 0.642 nan 8.270 nan 0.000 0.508 271 G N 0.503 109.233 108.800 -0.116 0.000 2.132 271 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.234 271 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.234 271 G C -0.419 174.087 174.900 -0.655 0.000 0.989 271 G CA 0.007 44.886 45.100 -0.368 0.000 0.676 271 G HN 0.311 nan 8.290 nan 0.000 0.522 272 Y N -1.072 119.019 120.300 -0.350 0.000 2.387 272 Y HA 0.613 5.163 4.550 -0.000 0.000 0.336 272 Y C 0.698 176.382 175.900 -0.360 0.000 1.067 272 Y CA -1.208 56.712 58.100 -0.300 0.000 1.114 272 Y CB 1.489 39.825 38.460 -0.206 0.000 1.208 272 Y HN 0.200 nan 8.280 nan 0.000 0.458 273 L N 3.002 124.142 121.223 -0.138 0.000 2.601 273 L HA 0.136 4.476 4.340 -0.000 0.000 0.277 273 L C -0.376 176.369 176.870 -0.208 0.000 1.219 273 L CA 1.006 55.732 54.840 -0.190 0.000 0.915 273 L CB -0.346 41.648 42.059 -0.109 0.000 1.160 273 L HN 0.618 nan 8.230 nan 0.000 0.494 274 S N 5.339 120.790 115.700 -0.416 0.000 2.627 274 S HA 0.727 5.196 4.470 -0.000 0.000 0.283 274 S C -1.006 173.392 174.600 -0.336 0.000 1.127 274 S CA -0.617 57.326 58.200 -0.428 0.000 0.863 274 S CB 1.833 64.530 63.200 -0.838 0.000 1.121 274 S HN 0.702 nan 8.310 nan 0.000 0.479 275 I N 0.742 121.296 120.570 -0.026 0.000 2.722 275 I HA 0.831 5.001 4.170 -0.000 0.000 0.295 275 I C -1.200 175.047 176.117 0.217 0.000 1.161 275 I CA -0.441 60.911 61.300 0.088 0.000 1.032 275 I CB 1.623 39.562 38.000 -0.100 0.000 1.244 275 I HN 0.882 nan 8.210 nan 0.000 0.421 276 A N 6.588 129.557 122.820 0.248 0.000 2.588 276 A HA 0.760 5.079 4.320 -0.000 0.000 0.290 276 A C -1.476 176.160 177.584 0.088 0.000 1.136 276 A CA -0.836 51.316 52.037 0.191 0.000 0.681 276 A CB 1.760 20.990 19.000 0.384 0.000 1.282 276 A HN 0.677 nan 8.150 nan 0.000 0.421 277 R N 0.486 121.005 120.500 0.030 0.000 2.668 277 R HA 0.362 4.702 4.340 -0.000 0.000 0.279 277 R C -0.806 175.494 176.300 0.000 0.000 0.976 277 R CA -0.949 55.168 56.100 0.028 0.000 0.978 277 R CB 1.124 31.432 30.300 0.014 0.000 1.133 277 R HN 0.728 nan 8.270 nan 0.000 0.484 278 N N 1.278 119.992 118.700 0.022 0.000 2.416 278 N HA 0.034 4.774 4.740 -0.000 0.000 0.265 278 N C -0.005 175.468 175.510 -0.061 0.000 1.195 278 N CA 0.785 53.836 53.050 0.000 0.000 0.943 278 N CB 0.439 38.945 38.487 0.033 0.000 1.115 278 N HN 0.757 nan 8.380 nan 0.000 0.481 279 A N 1.875 124.602 122.820 -0.155 0.000 2.745 279 A HA 0.060 4.380 4.320 -0.000 0.000 0.296 279 A C 0.158 177.692 177.584 -0.084 0.000 1.500 279 A CA 1.231 53.182 52.037 -0.144 0.000 0.766 279 A CB -1.975 16.968 19.000 -0.094 0.000 1.030 279 A HN 1.219 nan 8.150 nan 0.000 0.489 280 A N -1.000 121.768 122.820 -0.087 0.000 2.606 280 A HA 0.836 5.156 4.320 -0.000 0.000 0.293 280 A C 0.006 177.547 177.584 -0.071 0.000 1.082 280 A CA 0.486 52.492 52.037 -0.052 0.000 0.685 280 A CB 0.639 19.622 19.000 -0.030 0.000 1.284 280 A HN 1.755 nan 8.150 nan 0.000 0.408 281 S N 0.171 115.833 115.700 -0.063 0.000 2.489 281 S HA 0.369 4.839 4.470 -0.000 0.000 0.277 281 S C 0.755 175.256 174.600 -0.166 0.000 1.230 281 S CA -0.413 57.704 58.200 -0.138 0.000 1.053 281 S CB 0.451 63.596 63.200 -0.091 0.000 0.955 281 S HN 1.262 nan 8.310 nan 0.000 0.488 282 L N 6.514 127.624 121.223 -0.188 0.000 2.145 282 L HA 0.382 4.722 4.340 -0.000 0.000 0.201 282 L C 2.321 179.125 176.870 -0.111 0.000 1.075 282 L CA 2.151 56.928 54.840 -0.104 0.000 0.773 282 L CB -1.278 40.730 42.059 -0.085 0.000 0.936 282 L HN 0.791 nan 8.230 nan 0.000 0.451 283 A N -1.206 121.454 122.820 -0.266 0.000 1.929 283 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 283 A C 2.059 179.586 177.584 -0.095 0.000 1.176 283 A CA 1.559 53.487 52.037 -0.182 0.000 0.628 283 A CB -0.894 17.931 19.000 -0.291 0.000 0.816 283 A HN 0.537 nan 8.150 nan 0.000 0.444 284 Y N 0.054 120.295 120.300 -0.100 0.000 2.163 284 Y HA -0.017 4.533 4.550 -0.000 0.000 0.288 284 Y C -0.183 175.556 175.900 -0.268 0.000 1.136 284 Y CA 0.949 58.930 58.100 -0.198 0.000 1.147 284 Y CB -2.119 36.246 38.460 -0.159 0.000 0.987 284 Y HN 0.291 nan 8.280 nan 0.000 0.509 285 P HA -0.142 nan 4.420 nan 0.000 0.218 285 P C 0.581 177.829 177.300 -0.087 0.000 1.149 285 P CA 1.678 64.653 63.100 -0.207 0.000 0.817 285 P CB -0.160 31.252 31.700 -0.480 0.000 0.785 286 Y N -2.876 117.529 120.300 0.175 0.000 2.485 286 Y HA 0.185 4.735 4.550 -0.000 0.000 0.260 286 Y C 0.621 176.695 175.900 0.289 0.000 1.173 286 Y CA -0.691 57.542 58.100 0.222 0.000 1.252 286 Y CB -1.298 37.271 38.460 0.182 0.000 1.123 286 Y HN 0.121 nan 8.280 nan 0.000 0.524 287 H N -0.187 119.004 119.070 0.202 0.000 2.692 287 H HA -0.165 4.391 4.556 -0.000 0.000 0.316 287 H C -0.159 175.265 175.328 0.159 0.000 1.176 287 H CA 0.343 56.491 56.048 0.166 0.000 1.142 287 H CB -1.559 28.278 29.762 0.125 0.000 1.475 287 H HN 0.269 nan 8.280 nan 0.000 0.423 288 L N 0.813 122.169 121.223 0.222 0.000 2.417 288 L HA 0.266 4.606 4.340 -0.000 0.000 0.268 288 L C 0.838 177.779 176.870 0.117 0.000 1.158 288 L CA 0.481 55.419 54.840 0.164 0.000 0.819 288 L CB 0.700 42.846 42.059 0.145 0.000 1.112 288 L HN 0.039 nan 8.230 nan 0.000 0.458 289 K N 1.843 122.299 120.400 0.094 0.000 2.477 289 K HA 0.265 4.585 4.320 -0.000 0.000 0.255 289 K C -0.873 175.753 176.600 0.044 0.000 0.952 289 K CA -0.815 55.518 56.287 0.076 0.000 0.826 289 K CB 2.299 34.851 32.500 0.087 0.000 1.331 289 K HN 0.563 nan 8.250 nan 0.000 0.437 290 E N -0.046 120.170 120.200 0.026 0.000 2.413 290 E HA 0.148 4.498 4.350 -0.000 0.000 0.263 290 E C 0.538 177.146 176.600 0.014 0.000 1.015 290 E CA 1.298 57.703 56.400 0.008 0.000 0.916 290 E CB 0.233 29.928 29.700 -0.008 0.000 0.947 290 E HN 0.737 nan 8.360 nan 0.000 0.440 291 G N 3.622 112.427 108.800 0.009 0.000 2.234 291 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.235 291 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.235 291 G C 0.384 175.297 174.900 0.022 0.000 0.997 291 G CA 0.223 45.330 45.100 0.011 0.000 0.623 291 G HN 0.525 nan 8.290 nan 0.000 0.514 292 M N 2.383 122.003 119.600 0.033 0.000 2.245 292 M HA 0.383 4.863 4.480 -0.000 0.000 0.344 292 M C 1.448 177.772 176.300 0.040 0.000 1.170 292 M CA 0.498 55.823 55.300 0.042 0.000 1.135 292 M CB 0.859 33.494 32.600 0.059 0.000 1.574 292 M HN 0.599 nan 8.290 nan 0.000 0.452 293 S N 1.899 117.623 115.700 0.039 0.000 2.573 293 S HA 0.555 5.025 4.470 -0.000 0.000 0.277 293 S C -0.318 174.311 174.600 0.048 0.000 1.346 293 S CA -0.739 57.483 58.200 0.037 0.000 1.034 293 S CB 0.830 64.048 63.200 0.031 0.000 0.879 293 S HN 0.792 nan 8.310 nan 0.000 0.528 294 A N 2.340 125.187 122.820 0.046 0.000 2.402 294 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 294 A C -0.302 177.310 177.584 0.045 0.000 1.051 294 A CA -0.870 51.200 52.037 0.055 0.000 0.716 294 A CB 1.158 20.190 19.000 0.054 0.000 1.223 294 A HN 0.946 nan 8.150 nan 0.000 0.425 295 R N 2.199 122.728 120.500 0.048 0.000 2.534 295 R HA 0.727 5.067 4.340 -0.000 0.000 0.301 295 R C -2.045 174.278 176.300 0.038 0.000 0.961 295 R CA -0.379 55.743 56.100 0.036 0.000 0.871 295 R CB 1.948 32.266 30.300 0.029 0.000 1.170 295 R HN 0.627 nan 8.270 nan 0.000 0.446 296 V N 4.578 124.507 119.914 0.026 0.000 2.656 296 V HA 0.522 4.642 4.120 -0.000 0.000 0.307 296 V C -1.299 174.801 176.094 0.011 0.000 1.051 296 V CA -0.288 62.025 62.300 0.021 0.000 0.893 296 V CB 1.910 33.740 31.823 0.010 0.000 0.999 296 V HN 1.005 nan 8.190 nan 0.000 0.426 297 E N 5.419 125.626 120.200 0.012 0.000 2.390 297 E HA 0.805 5.155 4.350 -0.000 0.000 0.277 297 E C -0.832 175.771 176.600 0.005 0.000 0.939 297 E CA -0.916 55.487 56.400 0.005 0.000 0.769 297 E CB 2.270 31.974 29.700 0.006 0.000 1.251 297 E HN 0.798 nan 8.360 nan 0.000 0.450 298 A N 0.000 122.819 122.820 -0.001 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 298 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486