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 1o0y_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHMIEYRI EEAVAKYREF YEFKPVRESA GIEDVKSAIE HTNLKPFATP DATA SEQUENCE DDIKKLCLEA RENRFHGVCV NPCYVKLARE ELEGTDVKVV TVVGFPLGAN DATA SEQUENCE ETRTKAHEAI FAVESGADEI DMVINVGMLK AKEWEYVYED IRSVVESVKG DATA SEQUENCE KVVKVIIETC YLDTEEKIAA CVISKLAGAH FVKTSTGFGT GGATAEDVHL DATA SEQUENCE MKWIVGDEMG VKASGGIRTF EDAVKMIMYG ADRIGTSSGV KIVQGGEERY DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.416 175.328 0.147 0.000 0.993 -3 H CA 0.000 56.115 56.048 0.111 0.000 1.023 -3 H CB 0.000 29.808 29.762 0.077 0.000 1.292 -2 H N 0.372 119.550 119.070 0.180 0.000 2.421 -2 H HA -0.074 4.482 4.556 -0.001 0.000 0.298 -2 H C 2.174 177.534 175.328 0.053 0.000 1.087 -2 H CA 2.512 58.579 56.048 0.032 0.000 1.330 -2 H CB -0.073 29.675 29.762 -0.023 0.000 1.388 -2 H HN 0.489 nan 8.280 nan 0.000 0.526 -1 H N -1.062 118.069 119.070 0.101 0.000 2.319 -1 H HA -0.192 4.363 4.556 -0.001 0.000 0.297 -1 H C 2.465 177.866 175.328 0.121 0.000 1.097 -1 H CA 2.237 58.365 56.048 0.134 0.000 1.285 -1 H CB -0.363 29.507 29.762 0.180 0.000 1.368 -1 H HN 0.556 nan 8.280 nan 0.000 0.495 0 H N -0.289 118.837 119.070 0.093 0.000 2.319 0 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 0 H C 2.211 177.333 175.328 -0.344 0.000 1.092 0 H CA 1.692 57.671 56.048 -0.115 0.000 1.302 0 H CB 0.037 29.702 29.762 -0.161 0.000 1.373 0 H HN 0.421 nan 8.280 nan 0.000 0.497 1 M N 0.030 119.438 119.600 -0.320 0.000 2.117 1 M HA -0.180 4.300 4.480 -0.001 0.000 0.262 1 M C 2.494 178.565 176.300 -0.382 0.000 1.065 1 M CA 1.409 56.472 55.300 -0.395 0.000 1.114 1 M CB -0.231 32.186 32.600 -0.306 0.000 1.361 1 M HN 0.269 nan 8.290 nan 0.000 0.408 2 I N 0.014 120.316 120.570 -0.446 0.000 2.315 2 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 2 I C 2.507 178.367 176.117 -0.428 0.000 1.117 2 I CA 1.174 62.208 61.300 -0.443 0.000 1.404 2 I CB -0.410 37.318 38.000 -0.452 0.000 1.071 2 I HN 0.273 nan 8.210 nan 0.000 0.419 3 E N 0.853 120.848 120.200 -0.342 0.000 2.085 3 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 3 E C 2.036 178.620 176.600 -0.027 0.000 0.994 3 E CA 1.878 58.160 56.400 -0.198 0.000 0.801 3 E CB -0.269 29.500 29.700 0.115 0.000 0.743 3 E HN 0.436 nan 8.360 nan 0.000 0.453 4 Y N 0.281 120.413 120.300 -0.281 0.000 2.263 4 Y HA 0.067 4.616 4.550 -0.001 0.000 0.292 4 Y C 2.338 178.119 175.900 -0.198 0.000 1.130 4 Y CA 0.866 58.828 58.100 -0.230 0.000 1.179 4 Y CB -0.336 37.966 38.460 -0.263 0.000 0.998 4 Y HN 0.024 nan 8.280 nan 0.000 0.532 5 R N 0.404 120.864 120.500 -0.067 0.000 2.096 5 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 5 R C 2.252 178.469 176.300 -0.138 0.000 1.127 5 R CA 1.061 57.098 56.100 -0.106 0.000 0.968 5 R CB -0.894 29.319 30.300 -0.144 0.000 0.861 5 R HN 0.391 nan 8.270 nan 0.000 0.440 6 I N 0.639 121.072 120.570 -0.228 0.000 2.179 6 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 6 I C 2.067 178.095 176.117 -0.148 0.000 1.088 6 I CA 1.449 62.590 61.300 -0.265 0.000 1.357 6 I CB -0.301 37.397 38.000 -0.504 0.000 1.051 6 I HN 0.199 nan 8.210 nan 0.000 0.409 7 E N 0.653 120.784 120.200 -0.115 0.000 2.110 7 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 7 E C 2.060 178.629 176.600 -0.052 0.000 0.988 7 E CA 1.263 57.619 56.400 -0.074 0.000 0.804 7 E CB -0.072 29.570 29.700 -0.097 0.000 0.745 7 E HN 0.529 nan 8.360 nan 0.000 0.458 8 E N 0.646 120.814 120.200 -0.053 0.000 2.077 8 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 8 E C 2.040 178.664 176.600 0.041 0.000 0.989 8 E CA 1.106 57.498 56.400 -0.013 0.000 0.800 8 E CB -0.123 29.567 29.700 -0.018 0.000 0.746 8 E HN 0.244 nan 8.360 nan 0.000 0.452 9 A N 0.741 123.578 122.820 0.028 0.000 1.969 9 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 9 A C 2.437 180.116 177.584 0.159 0.000 1.169 9 A CA 0.893 52.989 52.037 0.097 0.000 0.635 9 A CB -0.371 18.651 19.000 0.037 0.000 0.810 9 A HN 0.121 nan 8.150 nan 0.000 0.445 10 V N -0.291 119.667 119.914 0.073 0.000 2.453 10 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 10 V C 2.993 179.185 176.094 0.164 0.000 1.048 10 V CA 1.634 63.994 62.300 0.100 0.000 1.049 10 V CB -0.991 30.845 31.823 0.020 0.000 0.672 10 V HN 0.593 nan 8.190 nan 0.000 0.457 11 A N 0.079 122.959 122.820 0.100 0.000 1.902 11 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 11 A C 2.284 179.930 177.584 0.104 0.000 1.181 11 A CA 1.881 53.959 52.037 0.067 0.000 0.623 11 A CB -0.383 18.634 19.000 0.027 0.000 0.818 11 A HN 0.536 nan 8.150 nan 0.000 0.443 12 K N -1.608 118.927 120.400 0.225 0.000 2.057 12 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 12 K C 1.980 178.873 176.600 0.488 0.000 1.049 12 K CA 1.626 58.162 56.287 0.415 0.000 0.931 12 K CB -0.428 32.359 32.500 0.479 0.000 0.714 12 K HN 0.634 nan 8.250 nan 0.000 0.440 13 Y N 2.117 122.596 120.300 0.299 0.000 2.128 13 Y HA -0.263 4.286 4.550 -0.001 0.000 0.284 13 Y C 2.116 178.007 175.900 -0.015 0.000 1.154 13 Y CA 1.543 59.671 58.100 0.047 0.000 1.149 13 Y CB -0.128 38.287 38.460 -0.074 0.000 0.976 13 Y HN -0.110 nan 8.280 nan 0.000 0.505 14 R N 0.286 120.734 120.500 -0.087 0.000 2.083 14 R HA -0.177 4.163 4.340 -0.001 0.000 0.237 14 R C 2.186 178.317 176.300 -0.282 0.000 1.137 14 R CA 2.220 58.186 56.100 -0.222 0.000 0.951 14 R CB -0.282 29.981 30.300 -0.061 0.000 0.851 14 R HN 0.601 nan 8.270 nan 0.000 0.434 15 E N -1.119 118.884 120.200 -0.328 0.000 2.158 15 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 15 E C 0.787 176.997 176.600 -0.651 0.000 0.982 15 E CA 0.840 56.852 56.400 -0.647 0.000 0.823 15 E CB 0.185 29.190 29.700 -1.158 0.000 0.766 15 E HN 0.304 nan 8.360 nan 0.000 0.468 16 F N -1.288 118.701 119.950 0.065 0.000 2.831 16 F HA 0.189 4.715 4.527 -0.000 0.000 0.334 16 F C 0.398 176.248 175.800 0.083 0.000 1.071 16 F CA -1.032 57.051 58.000 0.139 0.000 1.172 16 F CB -0.032 39.155 39.000 0.312 0.000 1.054 16 F HN -0.089 nan 8.300 nan 0.000 0.572 17 Y N 2.976 123.142 120.300 -0.224 0.000 2.597 17 Y HA 0.283 4.832 4.550 -0.001 0.000 0.336 17 Y C 0.250 175.963 175.900 -0.311 0.000 1.216 17 Y CA -0.024 57.676 58.100 -0.666 0.000 1.463 17 Y CB 0.333 38.134 38.460 -1.097 0.000 1.303 17 Y HN 0.110 nan 8.280 nan 0.000 0.576 18 E N 5.931 125.412 120.200 -1.198 0.000 2.321 18 E HA 0.161 4.510 4.350 -0.001 0.000 0.278 18 E C -2.059 173.993 176.600 -0.914 0.000 0.902 18 E CA -0.940 54.988 56.400 -0.786 0.000 0.758 18 E CB 1.137 30.668 29.700 -0.282 0.000 1.213 18 E HN 0.546 nan 8.360 nan 0.000 0.426 19 F N 5.701 125.261 119.950 -0.649 0.000 2.438 19 F HA 0.329 4.856 4.527 -0.001 0.000 0.360 19 F C -0.365 175.247 175.800 -0.314 0.000 1.118 19 F CA 0.105 57.859 58.000 -0.409 0.000 1.164 19 F CB 0.001 38.945 39.000 -0.094 0.000 1.131 19 F HN 0.394 nan 8.300 nan 0.000 0.527 20 K N 6.142 126.007 120.400 -0.891 0.000 2.579 20 K HA 0.613 4.932 4.320 -0.001 0.000 0.284 20 K C -3.446 172.798 176.600 -0.595 0.000 0.990 20 K CA -2.149 53.792 56.287 -0.576 0.000 0.880 20 K CB 1.643 33.959 32.500 -0.307 0.000 1.488 20 K HN 0.140 nan 8.250 nan 0.000 0.425 21 P HA -0.022 nan 4.420 nan 0.000 0.268 21 P C 0.407 177.514 177.300 -0.321 0.000 1.205 21 P CA -0.524 62.080 63.100 -0.828 0.000 0.771 21 P CB 0.873 32.177 31.700 -0.661 0.000 0.858 22 V N 2.762 122.557 119.914 -0.198 0.000 2.788 22 V HA -0.035 4.084 4.120 -0.001 0.000 0.251 22 V C 1.183 177.228 176.094 -0.083 0.000 1.068 22 V CA 1.529 63.813 62.300 -0.027 0.000 1.090 22 V CB -0.691 31.168 31.823 0.060 0.000 0.710 22 V HN 0.708 nan 8.190 nan 0.000 0.467 23 R N -0.503 119.905 120.500 -0.154 0.000 2.728 23 R HA 0.446 4.786 4.340 -0.001 0.000 0.274 23 R C -1.484 174.728 176.300 -0.148 0.000 1.030 23 R CA -0.861 55.168 56.100 -0.118 0.000 0.876 23 R CB 1.183 31.439 30.300 -0.073 0.000 1.259 23 R HN 0.061 nan 8.270 nan 0.000 0.468 24 E N 1.227 121.365 120.200 -0.103 0.000 2.331 24 E HA 0.244 4.594 4.350 -0.001 0.000 0.272 24 E C -0.444 176.110 176.600 -0.077 0.000 1.036 24 E CA -0.450 55.895 56.400 -0.092 0.000 0.864 24 E CB 1.188 30.851 29.700 -0.062 0.000 1.035 24 E HN 0.567 nan 8.360 nan 0.000 0.408 25 S N 0.907 116.560 115.700 -0.078 0.000 2.688 25 S HA -0.036 4.434 4.470 -0.001 0.000 0.324 25 S C 0.001 174.569 174.600 -0.053 0.000 1.240 25 S CA 0.387 58.542 58.200 -0.075 0.000 1.011 25 S CB -0.059 63.112 63.200 -0.048 0.000 0.676 25 S HN 0.662 nan 8.310 nan 0.000 0.454 26 A N 1.610 124.388 122.820 -0.069 0.000 2.350 26 A HA 0.774 5.093 4.320 -0.001 0.000 0.324 26 A C 0.529 178.140 177.584 0.046 0.000 1.118 26 A CA -0.192 51.827 52.037 -0.030 0.000 0.783 26 A CB 1.193 20.155 19.000 -0.063 0.000 1.236 26 A HN 1.103 nan 8.150 nan 0.000 0.457 27 G N -0.069 108.792 108.800 0.101 0.000 2.557 27 G HA2 0.434 4.394 3.960 -0.001 0.000 0.292 27 G HA3 0.434 4.394 3.960 -0.001 0.000 0.292 27 G C 0.735 175.790 174.900 0.258 0.000 1.237 27 G CA -0.362 44.851 45.100 0.188 0.000 0.978 27 G HN 0.653 nan 8.290 nan 0.000 0.498 28 I N -0.389 120.339 120.570 0.262 0.000 2.264 28 I HA -0.107 4.062 4.170 -0.001 0.000 0.248 28 I C 2.528 178.762 176.117 0.194 0.000 1.111 28 I CA 1.308 62.772 61.300 0.274 0.000 1.382 28 I CB 0.087 38.159 38.000 0.119 0.000 1.060 28 I HN 0.424 nan 8.210 nan 0.000 0.418 29 E N 0.439 120.717 120.200 0.130 0.000 2.072 29 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 29 E C 1.876 178.540 176.600 0.108 0.000 0.985 29 E CA 1.262 57.724 56.400 0.102 0.000 0.801 29 E CB -0.520 29.223 29.700 0.071 0.000 0.750 29 E HN 0.540 nan 8.360 nan 0.000 0.452 30 D N 0.478 120.938 120.400 0.098 0.000 2.117 30 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 30 D C 2.144 178.495 176.300 0.084 0.000 0.987 30 D CA 0.781 54.827 54.000 0.076 0.000 0.829 30 D CB -0.228 40.602 40.800 0.049 0.000 0.961 30 D HN 0.023 nan 8.370 nan 0.000 0.460 31 V N 1.232 121.211 119.914 0.108 0.000 2.343 31 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 31 V C 2.338 178.527 176.094 0.159 0.000 1.051 31 V CA 1.568 63.928 62.300 0.101 0.000 1.036 31 V CB -0.358 31.545 31.823 0.132 0.000 0.654 31 V HN 0.167 nan 8.190 nan 0.000 0.451 32 K N -0.079 120.453 120.400 0.219 0.000 2.097 32 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 32 K C 2.319 179.088 176.600 0.282 0.000 1.049 32 K CA 1.607 58.086 56.287 0.321 0.000 0.933 32 K CB -0.285 32.356 32.500 0.235 0.000 0.717 32 K HN 0.336 nan 8.250 nan 0.000 0.442 33 S N 0.524 116.334 115.700 0.184 0.000 2.453 33 S HA -0.048 4.422 4.470 -0.001 0.000 0.231 33 S C 1.832 176.514 174.600 0.137 0.000 1.005 33 S CA 0.931 59.236 58.200 0.175 0.000 0.949 33 S CB 0.042 63.317 63.200 0.125 0.000 0.774 33 S HN 0.400 nan 8.310 nan 0.000 0.510 34 A N 0.565 123.438 122.820 0.088 0.000 2.081 34 A HA 0.327 4.646 4.320 -0.001 0.000 0.214 34 A C 0.796 178.379 177.584 -0.002 0.000 1.158 34 A CA 0.089 52.133 52.037 0.012 0.000 0.724 34 A CB -0.144 18.862 19.000 0.010 0.000 0.826 34 A HN 0.414 nan 8.150 nan 0.000 0.463 35 I N 1.325 121.915 120.570 0.033 0.000 2.441 35 I HA 0.076 4.246 4.170 -0.001 0.000 0.287 35 I C -0.316 175.779 176.117 -0.038 0.000 1.049 35 I CA 0.063 61.306 61.300 -0.096 0.000 1.381 35 I CB 1.010 38.788 38.000 -0.371 0.000 1.409 35 I HN 0.268 nan 8.210 nan 0.000 0.523 36 E N 5.105 125.273 120.200 -0.054 0.000 2.035 36 E HA 0.151 4.501 4.350 -0.001 0.000 0.271 36 E C -0.818 175.759 176.600 -0.039 0.000 0.953 36 E CA -0.656 55.746 56.400 0.002 0.000 0.777 36 E CB 0.670 30.369 29.700 -0.002 0.000 1.104 36 E HN 0.372 nan 8.360 nan 0.000 0.408 37 H N 2.275 121.246 119.070 -0.165 0.000 2.955 37 H HA 0.141 4.696 4.556 -0.001 0.000 0.290 37 H C -0.784 174.501 175.328 -0.072 0.000 1.047 37 H CA 0.249 56.186 56.048 -0.185 0.000 1.484 37 H CB 0.357 30.060 29.762 -0.097 0.000 1.501 37 H HN 0.229 nan 8.280 nan 0.000 0.521 38 T N 5.456 119.871 114.554 -0.231 0.000 2.863 38 T HA 0.255 4.604 4.350 -0.001 0.000 0.285 38 T C -0.435 174.136 174.700 -0.215 0.000 1.009 38 T CA -0.973 61.017 62.100 -0.182 0.000 0.989 38 T CB 0.737 69.543 68.868 -0.102 0.000 1.004 38 T HN 0.570 nan 8.240 nan 0.000 0.455 39 N N 2.867 121.472 118.700 -0.158 0.000 2.607 39 N HA 0.301 5.040 4.740 -0.001 0.000 0.271 39 N C -0.532 174.943 175.510 -0.059 0.000 1.142 39 N CA -0.396 52.583 53.050 -0.117 0.000 0.810 39 N CB 0.782 39.188 38.487 -0.134 0.000 1.306 39 N HN 0.520 nan 8.380 nan 0.000 0.536 40 L N 1.694 122.914 121.223 -0.006 0.000 2.857 40 L HA 0.293 4.633 4.340 -0.001 0.000 0.249 40 L C 0.457 177.411 176.870 0.141 0.000 1.172 40 L CA -0.259 54.627 54.840 0.077 0.000 0.980 40 L CB 0.167 42.324 42.059 0.164 0.000 1.299 40 L HN 0.111 nan 8.230 nan 0.000 0.535 41 K N 1.527 121.897 120.400 -0.049 0.000 2.448 41 K HA 0.081 4.400 4.320 -0.001 0.000 0.278 41 K C -1.426 174.981 176.600 -0.322 0.000 1.009 41 K CA -1.319 54.776 56.287 -0.320 0.000 0.995 41 K CB 0.543 32.447 32.500 -0.994 0.000 0.917 41 K HN -0.157 nan 8.250 nan 0.000 0.481 42 P HA -0.123 nan 4.420 nan 0.000 0.222 42 P C 0.722 178.016 177.300 -0.011 0.000 1.147 42 P CA 1.234 64.294 63.100 -0.066 0.000 0.790 42 P CB -0.077 31.649 31.700 0.043 0.000 0.780 43 F N -1.696 118.328 119.950 0.124 0.000 2.693 43 F HA 0.608 5.134 4.527 -0.001 0.000 0.303 43 F C 0.837 176.698 175.800 0.102 0.000 1.097 43 F CA -1.752 56.309 58.000 0.101 0.000 1.330 43 F CB -1.344 37.703 39.000 0.078 0.000 1.067 43 F HN -0.199 nan 8.300 nan 0.000 0.565 44 A N 1.774 124.604 122.820 0.016 0.000 2.520 44 A HA 0.443 4.763 4.320 -0.001 0.000 0.245 44 A C 0.714 178.366 177.584 0.114 0.000 1.072 44 A CA 0.398 52.467 52.037 0.054 0.000 0.761 44 A CB -0.390 18.588 19.000 -0.036 0.000 1.004 44 A HN 0.503 nan 8.150 nan 0.000 0.499 45 T N 0.521 115.092 114.554 0.029 0.000 2.952 45 T HA 0.577 4.927 4.350 -0.001 0.000 0.286 45 T C -2.046 172.521 174.700 -0.222 0.000 1.024 45 T CA -1.810 60.300 62.100 0.017 0.000 1.029 45 T CB 1.274 70.174 68.868 0.054 0.000 1.094 45 T HN 0.252 nan 8.240 nan 0.000 0.515 46 P HA -0.122 nan 4.420 nan 0.000 0.216 46 P C 0.951 178.152 177.300 -0.165 0.000 1.154 46 P CA 1.186 64.154 63.100 -0.219 0.000 0.865 46 P CB -0.036 31.658 31.700 -0.011 0.000 0.789 47 D N -1.239 119.112 120.400 -0.081 0.000 2.219 47 D HA -0.129 4.511 4.640 -0.001 0.000 0.205 47 D C 1.519 177.780 176.300 -0.066 0.000 0.970 47 D CA 0.946 54.915 54.000 -0.053 0.000 0.851 47 D CB -0.672 40.118 40.800 -0.016 0.000 0.943 47 D HN 0.165 nan 8.370 nan 0.000 0.488 48 D N 0.079 120.425 120.400 -0.090 0.000 2.117 48 D HA -0.104 4.536 4.640 -0.001 0.000 0.198 48 D C 2.075 178.299 176.300 -0.126 0.000 0.982 48 D CA 0.411 54.362 54.000 -0.081 0.000 0.828 48 D CB 0.019 40.777 40.800 -0.069 0.000 0.967 48 D HN 0.176 nan 8.370 nan 0.000 0.464 49 I N 1.166 121.598 120.570 -0.231 0.000 2.315 49 I HA -0.159 4.010 4.170 -0.001 0.000 0.248 49 I C 2.103 178.151 176.117 -0.115 0.000 1.117 49 I CA 0.954 62.117 61.300 -0.229 0.000 1.404 49 I CB -0.761 36.996 38.000 -0.405 0.000 1.071 49 I HN -0.010 nan 8.210 nan 0.000 0.419 50 K N 0.599 120.942 120.400 -0.095 0.000 2.097 50 K HA -0.228 4.091 4.320 -0.001 0.000 0.206 50 K C 2.120 178.713 176.600 -0.011 0.000 1.049 50 K CA 1.296 57.559 56.287 -0.041 0.000 0.933 50 K CB -0.091 32.390 32.500 -0.033 0.000 0.717 50 K HN 0.003 nan 8.250 nan 0.000 0.442 51 K N 1.502 121.896 120.400 -0.010 0.000 2.057 51 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 51 K C 1.901 178.539 176.600 0.065 0.000 1.050 51 K CA 0.909 57.211 56.287 0.025 0.000 0.935 51 K CB -0.463 32.052 32.500 0.025 0.000 0.715 51 K HN 0.013 nan 8.250 nan 0.000 0.439 52 L N 0.382 121.625 121.223 0.033 0.000 2.013 52 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 52 L C 2.073 179.046 176.870 0.173 0.000 1.073 52 L CA 1.916 56.795 54.840 0.064 0.000 0.753 52 L CB -0.776 41.231 42.059 -0.086 0.000 0.890 52 L HN 0.311 nan 8.230 nan 0.000 0.432 53 C N -1.233 118.117 119.300 0.082 0.000 2.446 53 C HA -0.101 4.359 4.460 -0.001 0.000 0.277 53 C C 2.664 177.699 174.990 0.076 0.000 1.275 53 C CA 0.722 59.788 59.018 0.080 0.000 1.727 53 C CB -1.073 26.685 27.740 0.030 0.000 2.010 53 C HN 0.689 nan 8.230 nan 0.000 0.486 54 L N 1.552 122.809 121.223 0.056 0.000 2.017 54 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 54 L C 2.364 179.251 176.870 0.029 0.000 1.073 54 L CA 1.974 56.833 54.840 0.032 0.000 0.745 54 L CB -0.882 41.191 42.059 0.023 0.000 0.894 54 L HN 0.370 nan 8.230 nan 0.000 0.432 55 E N -0.336 119.915 120.200 0.085 0.000 2.085 55 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 55 E C 2.179 178.751 176.600 -0.048 0.000 0.994 55 E CA 1.261 57.697 56.400 0.060 0.000 0.801 55 E CB -0.358 29.490 29.700 0.247 0.000 0.743 55 E HN 0.691 nan 8.360 nan 0.000 0.453 56 A N 1.402 124.303 122.820 0.135 0.000 1.902 56 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 56 A C 2.027 179.555 177.584 -0.093 0.000 1.181 56 A CA 1.212 53.322 52.037 0.121 0.000 0.623 56 A CB -0.336 18.834 19.000 0.283 0.000 0.818 56 A HN 0.079 nan 8.150 nan 0.000 0.443 57 R N -0.220 120.250 120.500 -0.049 0.000 2.082 57 R HA -0.168 4.172 4.340 -0.001 0.000 0.234 57 R C 2.113 178.335 176.300 -0.130 0.000 1.136 57 R CA 1.729 57.787 56.100 -0.070 0.000 0.935 57 R CB -0.568 29.710 30.300 -0.035 0.000 0.842 57 R HN 0.678 nan 8.270 nan 0.000 0.430 58 E N 0.336 120.452 120.200 -0.140 0.000 2.118 58 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 58 E C 1.395 177.842 176.600 -0.255 0.000 0.992 58 E CA 0.978 57.284 56.400 -0.158 0.000 0.804 58 E CB -0.074 29.553 29.700 -0.122 0.000 0.741 58 E HN 0.381 nan 8.360 nan 0.000 0.458 59 N N 0.053 118.471 118.700 -0.470 0.000 2.236 59 N HA 0.095 4.835 4.740 -0.001 0.000 0.196 59 N C -0.355 174.794 175.510 -0.603 0.000 1.114 59 N CA 0.021 52.655 53.050 -0.693 0.000 0.859 59 N CB 0.603 38.215 38.487 -1.458 0.000 0.982 59 N HN 0.012 nan 8.380 nan 0.000 0.493 60 R N 0.264 120.535 120.500 -0.381 0.000 3.422 60 R HA -0.149 4.190 4.340 -0.001 0.000 0.267 60 R C -0.813 175.451 176.300 -0.059 0.000 1.074 60 R CA 0.241 56.239 56.100 -0.169 0.000 0.718 60 R CB -1.978 28.265 30.300 -0.096 0.000 1.157 60 R HN 0.040 nan 8.270 nan 0.000 0.440 61 F N -0.190 119.758 119.950 -0.002 0.000 2.490 61 F HA 0.018 4.545 4.527 -0.001 0.000 0.336 61 F C 2.468 178.301 175.800 0.055 0.000 1.178 61 F CA -0.022 57.996 58.000 0.030 0.000 1.301 61 F CB 0.212 39.219 39.000 0.013 0.000 1.175 61 F HN 0.058 nan 8.300 nan 0.000 0.593 62 H N 0.269 119.479 119.070 0.232 0.000 2.353 62 H HA 0.055 4.610 4.556 -0.001 0.000 0.300 62 H C 0.567 175.951 175.328 0.094 0.000 1.090 62 H CA 1.368 57.487 56.048 0.119 0.000 1.327 62 H CB 0.056 29.863 29.762 0.076 0.000 1.383 62 H HN 0.605 nan 8.280 nan 0.000 0.508 63 G N -0.477 108.402 108.800 0.131 0.000 2.649 63 G HA2 0.426 4.385 3.960 -0.001 0.000 0.290 63 G HA3 0.426 4.385 3.960 -0.001 0.000 0.290 63 G C -1.209 173.761 174.900 0.118 0.000 1.426 63 G CA -0.115 45.014 45.100 0.048 0.000 0.794 63 G HN 0.334 nan 8.290 nan 0.000 0.483 64 V N -3.001 116.955 119.914 0.070 0.000 2.881 64 V HA 0.838 4.958 4.120 -0.001 0.000 0.316 64 V C -0.323 175.771 176.094 0.000 0.000 1.070 64 V CA -1.177 61.158 62.300 0.059 0.000 0.976 64 V CB 1.299 33.154 31.823 0.054 0.000 1.038 64 V HN 1.220 nan 8.190 nan 0.000 0.446 65 C N 4.649 123.927 119.300 -0.037 0.000 2.381 65 C HA 0.854 5.313 4.460 -0.001 0.000 0.328 65 C C -0.343 174.596 174.990 -0.085 0.000 1.190 65 C CA 0.352 59.327 59.018 -0.072 0.000 1.369 65 C CB -0.207 27.476 27.740 -0.096 0.000 2.029 65 C HN 1.443 nan 8.230 nan 0.000 0.448 66 V N 4.793 124.669 119.914 -0.063 0.000 3.074 66 V HA 0.694 4.813 4.120 -0.001 0.000 0.314 66 V C -0.349 175.727 176.094 -0.031 0.000 1.117 66 V CA -0.687 61.601 62.300 -0.020 0.000 1.014 66 V CB 1.724 33.574 31.823 0.045 0.000 1.057 66 V HN 0.818 nan 8.190 nan 0.000 0.438 67 N N 1.932 120.647 118.700 0.025 0.000 2.444 67 N HA 0.319 5.059 4.740 -0.001 0.000 0.255 67 N C -1.919 173.578 175.510 -0.022 0.000 1.255 67 N CA -1.258 51.777 53.050 -0.026 0.000 0.933 67 N CB 1.348 39.828 38.487 -0.012 0.000 1.143 67 N HN 0.514 nan 8.380 nan 0.000 0.453 68 P HA -0.109 nan 4.420 nan 0.000 0.218 68 P C 1.235 178.495 177.300 -0.066 0.000 1.148 68 P CA 1.148 64.229 63.100 -0.031 0.000 0.822 68 P CB 0.025 31.720 31.700 -0.007 0.000 0.784 69 C N -4.060 115.135 119.300 -0.175 0.000 2.437 69 C HA -0.018 4.442 4.460 -0.001 0.000 0.283 69 C C 1.770 176.577 174.990 -0.305 0.000 1.424 69 C CA 0.114 58.956 59.018 -0.293 0.000 1.782 69 C CB -2.412 25.046 27.740 -0.470 0.000 1.833 69 C HN 0.142 nan 8.230 nan 0.000 0.532 70 Y N 0.268 120.558 120.300 -0.015 0.000 2.555 70 Y HA 0.328 4.877 4.550 -0.001 0.000 0.259 70 Y C 2.192 178.082 175.900 -0.016 0.000 1.179 70 Y CA -0.500 57.590 58.100 -0.016 0.000 1.230 70 Y CB -0.473 37.974 38.460 -0.022 0.000 1.146 70 Y HN 0.140 nan 8.280 nan 0.000 0.526 71 V N 0.426 120.399 119.914 0.097 0.000 2.295 71 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 71 V C 2.646 178.772 176.094 0.053 0.000 1.049 71 V CA 2.029 64.365 62.300 0.059 0.000 1.024 71 V CB -0.230 31.612 31.823 0.031 0.000 0.648 71 V HN 0.288 nan 8.190 nan 0.000 0.447 72 K N 0.032 120.462 120.400 0.050 0.000 2.057 72 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 72 K C 2.216 178.845 176.600 0.049 0.000 1.049 72 K CA 1.764 58.075 56.287 0.039 0.000 0.931 72 K CB -0.454 32.062 32.500 0.027 0.000 0.714 72 K HN 0.359 nan 8.250 nan 0.000 0.440 73 L N 1.332 122.604 121.223 0.081 0.000 1.989 73 L HA -0.148 4.191 4.340 -0.001 0.000 0.211 73 L C 2.378 179.273 176.870 0.041 0.000 1.071 73 L CA 2.363 57.246 54.840 0.072 0.000 0.749 73 L CB -0.895 41.236 42.059 0.119 0.000 0.890 73 L HN 0.229 nan 8.230 nan 0.000 0.431 74 A N -0.718 122.129 122.820 0.045 0.000 1.933 74 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 74 A C 2.397 179.991 177.584 0.017 0.000 1.175 74 A CA 1.651 53.701 52.037 0.022 0.000 0.628 74 A CB -0.618 18.396 19.000 0.023 0.000 0.814 74 A HN 0.472 nan 8.150 nan 0.000 0.444 75 R N 0.622 121.133 120.500 0.019 0.000 2.080 75 R HA -0.173 4.167 4.340 -0.001 0.000 0.236 75 R C 2.152 178.457 176.300 0.009 0.000 1.137 75 R CA 2.169 58.275 56.100 0.011 0.000 0.943 75 R CB -0.680 29.627 30.300 0.011 0.000 0.846 75 R HN 0.640 nan 8.270 nan 0.000 0.431 76 E N 0.458 120.665 120.200 0.013 0.000 2.058 76 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 76 E C 1.369 177.973 176.600 0.007 0.000 0.997 76 E CA 1.531 57.937 56.400 0.010 0.000 0.801 76 E CB -0.079 29.629 29.700 0.013 0.000 0.746 76 E HN 0.376 nan 8.360 nan 0.000 0.450 77 E N 0.267 120.472 120.200 0.007 0.000 2.204 77 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 77 E C 2.029 178.631 176.600 0.004 0.000 0.990 77 E CA 0.709 57.111 56.400 0.004 0.000 0.821 77 E CB -0.067 29.635 29.700 0.002 0.000 0.750 77 E HN 0.392 nan 8.360 nan 0.000 0.477 78 L N 0.597 121.823 121.223 0.004 0.000 2.728 78 L HA 0.162 4.502 4.340 -0.001 0.000 0.238 78 L C 0.362 177.230 176.870 -0.004 0.000 1.143 78 L CA -0.278 54.563 54.840 0.001 0.000 0.937 78 L CB 0.284 42.344 42.059 0.002 0.000 1.225 78 L HN -0.164 nan 8.230 nan 0.000 0.507 79 E N 0.587 120.785 120.200 -0.002 0.000 2.465 79 E HA 0.173 4.522 4.350 -0.001 0.000 0.260 79 E C 1.168 177.765 176.600 -0.005 0.000 0.980 79 E CA 1.253 57.651 56.400 -0.003 0.000 0.927 79 E CB 0.365 30.064 29.700 -0.001 0.000 0.934 79 E HN 0.311 nan 8.360 nan 0.000 0.459 80 G N 2.592 111.388 108.800 -0.007 0.000 2.176 80 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.253 80 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.253 80 G C 0.353 175.246 174.900 -0.011 0.000 0.979 80 G CA 0.392 45.487 45.100 -0.008 0.000 0.641 80 G HN 0.727 nan 8.290 nan 0.000 0.530 81 T N -3.151 111.395 114.554 -0.013 0.000 2.950 81 T HA 0.656 5.006 4.350 -0.001 0.000 0.288 81 T C 0.291 174.977 174.700 -0.024 0.000 1.035 81 T CA 0.039 62.128 62.100 -0.018 0.000 1.028 81 T CB 2.255 71.112 68.868 -0.018 0.000 1.109 81 T HN -0.145 nan 8.240 nan 0.000 0.514 82 D N 0.394 120.776 120.400 -0.030 0.000 2.340 82 D HA 0.107 4.747 4.640 -0.001 0.000 0.220 82 D C 0.319 176.572 176.300 -0.079 0.000 1.039 82 D CA 0.158 54.131 54.000 -0.044 0.000 0.866 82 D CB 0.219 40.998 40.800 -0.035 0.000 0.913 82 D HN 0.343 nan 8.370 nan 0.000 0.523 83 V N 3.197 123.073 119.914 -0.063 0.000 2.458 83 V HA -0.072 4.047 4.120 -0.001 0.000 0.287 83 V C 0.842 176.879 176.094 -0.094 0.000 1.009 83 V CA 0.046 62.301 62.300 -0.076 0.000 1.091 83 V CB 0.436 32.248 31.823 -0.018 0.000 0.960 83 V HN -0.071 nan 8.190 nan 0.000 0.476 84 K N 3.907 124.203 120.400 -0.173 0.000 2.295 84 K HA 0.371 4.691 4.320 -0.001 0.000 0.270 84 K C -0.431 176.133 176.600 -0.061 0.000 1.011 84 K CA -0.357 55.851 56.287 -0.132 0.000 0.953 84 K CB 1.442 33.826 32.500 -0.193 0.000 0.956 84 K HN 0.400 nan 8.250 nan 0.000 0.477 85 V N 3.188 123.079 119.914 -0.038 0.000 2.328 85 V HA 0.170 4.290 4.120 -0.001 0.000 0.278 85 V C -0.149 175.930 176.094 -0.024 0.000 1.021 85 V CA -0.840 61.448 62.300 -0.020 0.000 0.838 85 V CB 1.509 33.326 31.823 -0.009 0.000 0.999 85 V HN 0.386 nan 8.190 nan 0.000 0.447 86 V N 4.305 124.202 119.914 -0.028 0.000 2.483 86 V HA 0.666 4.786 4.120 -0.001 0.000 0.295 86 V C 0.291 176.349 176.094 -0.060 0.000 1.035 86 V CA -0.136 62.136 62.300 -0.046 0.000 0.896 86 V CB 1.809 33.598 31.823 -0.058 0.000 0.986 86 V HN 0.890 nan 8.190 nan 0.000 0.447 87 T N 2.469 116.983 114.554 -0.067 0.000 2.742 87 T HA 0.760 5.109 4.350 -0.001 0.000 0.282 87 T C -1.057 173.568 174.700 -0.126 0.000 1.025 87 T CA -0.258 61.788 62.100 -0.089 0.000 1.020 87 T CB 1.939 70.778 68.868 -0.048 0.000 1.317 87 T HN 0.838 nan 8.240 nan 0.000 0.538 88 V N -0.101 119.717 119.914 -0.161 0.000 2.769 88 V HA 0.945 5.064 4.120 -0.001 0.000 0.312 88 V C -0.947 175.130 176.094 -0.027 0.000 1.061 88 V CA -0.720 61.475 62.300 -0.176 0.000 0.931 88 V CB 1.471 32.956 31.823 -0.563 0.000 1.010 88 V HN 0.613 nan 8.190 nan 0.000 0.433 89 V N 3.113 123.057 119.914 0.049 0.000 2.540 89 V HA 0.769 4.889 4.120 -0.001 0.000 0.302 89 V C 1.070 177.236 176.094 0.119 0.000 1.035 89 V CA 0.397 62.739 62.300 0.069 0.000 0.873 89 V CB 1.199 33.043 31.823 0.036 0.000 0.992 89 V HN 1.749 nan 8.190 nan 0.000 0.428 90 G N 4.162 113.021 108.800 0.100 0.000 2.356 90 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.296 90 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.296 90 G C -0.378 174.593 174.900 0.118 0.000 1.022 90 G CA 0.904 46.057 45.100 0.088 0.000 0.961 90 G HN 0.763 nan 8.290 nan 0.000 0.510 91 F N 0.762 120.694 119.950 -0.029 0.000 2.425 91 F HA 0.695 5.221 4.527 -0.001 0.000 0.331 91 F C -0.868 174.858 175.800 -0.122 0.000 1.085 91 F CA -2.190 55.779 58.000 -0.050 0.000 1.028 91 F CB 1.736 40.711 39.000 -0.043 0.000 1.177 91 F HN -0.055 nan 8.300 nan 0.000 0.487 92 P HA 0.124 nan 4.420 nan 0.000 0.261 92 P C 0.821 177.880 177.300 -0.403 0.000 1.268 92 P CA 0.582 63.019 63.100 -1.106 0.000 0.833 92 P CB 0.409 31.299 31.700 -1.350 0.000 1.231 93 L N -1.219 119.877 121.223 -0.213 0.000 2.416 93 L HA 0.245 4.585 4.340 -0.001 0.000 0.216 93 L C 1.639 178.490 176.870 -0.032 0.000 1.098 93 L CA 0.814 55.597 54.840 -0.094 0.000 0.840 93 L CB -0.916 41.095 42.059 -0.080 0.000 0.981 93 L HN 0.089 nan 8.230 nan 0.000 0.462 94 G N 0.592 109.386 108.800 -0.010 0.000 2.153 94 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.252 94 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.252 94 G C 0.668 175.599 174.900 0.052 0.000 0.994 94 G CA 0.424 45.547 45.100 0.038 0.000 0.698 94 G HN 0.491 nan 8.290 nan 0.000 0.521 95 A N -0.669 122.167 122.820 0.027 0.000 2.500 95 A HA 0.577 4.897 4.320 -0.001 0.000 0.267 95 A C 0.818 178.424 177.584 0.038 0.000 1.290 95 A CA 0.389 52.443 52.037 0.028 0.000 0.928 95 A CB 0.001 18.996 19.000 -0.009 0.000 1.066 95 A HN 0.525 nan 8.150 nan 0.000 0.516 96 N N 0.870 119.597 118.700 0.046 0.000 2.424 96 N HA 0.283 5.023 4.740 -0.001 0.000 0.257 96 N C -0.124 175.430 175.510 0.072 0.000 1.250 96 N CA -0.235 52.841 53.050 0.043 0.000 0.946 96 N CB 0.371 38.879 38.487 0.034 0.000 1.175 96 N HN 0.346 nan 8.380 nan 0.000 0.477 97 E N -0.274 119.960 120.200 0.055 0.000 2.418 97 E HA -0.044 4.306 4.350 -0.001 0.000 0.261 97 E C 0.575 177.205 176.600 0.048 0.000 1.070 97 E CA 0.153 56.596 56.400 0.072 0.000 0.931 97 E CB 0.445 30.169 29.700 0.039 0.000 0.954 97 E HN 0.526 nan 8.360 nan 0.000 0.439 98 T N 2.549 117.122 114.554 0.031 0.000 2.684 98 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 98 T C 1.777 176.470 174.700 -0.012 0.000 1.036 98 T CA 1.805 63.882 62.100 -0.037 0.000 1.148 98 T CB -0.151 68.635 68.868 -0.137 0.000 0.863 98 T HN 0.546 nan 8.240 nan 0.000 0.436 99 R N 0.960 121.464 120.500 0.006 0.000 2.152 99 R HA -0.045 4.295 4.340 -0.001 0.000 0.232 99 R C 2.095 178.430 176.300 0.058 0.000 1.117 99 R CA 1.522 57.653 56.100 0.051 0.000 0.981 99 R CB -1.082 29.240 30.300 0.036 0.000 0.870 99 R HN 0.217 nan 8.270 nan 0.000 0.451 100 T N 1.473 116.026 114.554 -0.002 0.000 2.737 100 T HA -0.056 4.293 4.350 -0.001 0.000 0.265 100 T C 1.558 176.263 174.700 0.008 0.000 1.038 100 T CA 1.520 63.612 62.100 -0.012 0.000 1.144 100 T CB -0.047 68.818 68.868 -0.006 0.000 0.866 100 T HN 0.354 nan 8.240 nan 0.000 0.434 101 K N 1.261 121.666 120.400 0.008 0.000 2.063 101 K HA -0.050 4.270 4.320 -0.001 0.000 0.208 101 K C 2.663 179.244 176.600 -0.032 0.000 1.048 101 K CA 1.366 57.652 56.287 -0.001 0.000 0.928 101 K CB -0.330 32.170 32.500 0.001 0.000 0.713 101 K HN 0.300 nan 8.250 nan 0.000 0.442 102 A N 1.051 123.851 122.820 -0.034 0.000 1.898 102 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 102 A C 1.770 179.231 177.584 -0.204 0.000 1.181 102 A CA 1.481 53.463 52.037 -0.092 0.000 0.620 102 A CB -0.675 18.278 19.000 -0.079 0.000 0.819 102 A HN 0.284 nan 8.150 nan 0.000 0.442 103 H N -0.784 118.099 119.070 -0.312 0.000 2.357 103 H HA -0.071 4.485 4.556 -0.001 0.000 0.301 103 H C 2.047 176.901 175.328 -0.791 0.000 1.082 103 H CA 1.692 57.343 56.048 -0.661 0.000 1.342 103 H CB -0.062 29.334 29.762 -0.610 0.000 1.389 103 H HN 0.708 nan 8.280 nan 0.000 0.511 104 E N 0.243 120.309 120.200 -0.224 0.000 2.110 104 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 104 E C 2.298 178.868 176.600 -0.051 0.000 0.988 104 E CA 0.918 57.281 56.400 -0.062 0.000 0.804 104 E CB -0.086 29.628 29.700 0.023 0.000 0.745 104 E HN 0.485 nan 8.360 nan 0.000 0.458 105 A N 0.880 123.646 122.820 -0.090 0.000 1.877 105 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 105 A C 2.168 179.713 177.584 -0.066 0.000 1.186 105 A CA 1.462 53.462 52.037 -0.060 0.000 0.620 105 A CB -0.631 18.330 19.000 -0.064 0.000 0.822 105 A HN 0.341 nan 8.150 nan 0.000 0.443 106 I N -1.384 119.089 120.570 -0.161 0.000 2.179 106 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 106 I C 2.221 178.371 176.117 0.056 0.000 1.088 106 I CA 1.161 62.390 61.300 -0.118 0.000 1.357 106 I CB -0.417 37.431 38.000 -0.253 0.000 1.051 106 I HN 0.263 nan 8.210 nan 0.000 0.409 107 F N 1.169 121.111 119.950 -0.015 0.000 2.161 107 F HA -0.236 4.291 4.527 -0.001 0.000 0.300 107 F C 2.628 178.423 175.800 -0.009 0.000 1.089 107 F CA 1.060 59.058 58.000 -0.003 0.000 1.282 107 F CB -1.569 37.440 39.000 0.015 0.000 1.010 107 F HN 0.057 nan 8.300 nan 0.000 0.485 108 A N -0.308 122.613 122.820 0.168 0.000 1.930 108 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 108 A C 2.452 180.068 177.584 0.054 0.000 1.175 108 A CA 1.582 53.670 52.037 0.086 0.000 0.627 108 A CB -1.076 17.952 19.000 0.046 0.000 0.815 108 A HN 0.175 nan 8.150 nan 0.000 0.443 109 V N 0.020 119.961 119.914 0.045 0.000 2.453 109 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 109 V C 2.317 178.432 176.094 0.035 0.000 1.048 109 V CA 2.026 64.341 62.300 0.024 0.000 1.049 109 V CB -0.734 31.093 31.823 0.007 0.000 0.672 109 V HN 0.619 nan 8.190 nan 0.000 0.457 110 E N 0.116 120.353 120.200 0.061 0.000 2.118 110 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 110 E C 2.260 178.883 176.600 0.039 0.000 0.992 110 E CA 1.614 58.049 56.400 0.058 0.000 0.804 110 E CB -0.149 29.608 29.700 0.095 0.000 0.741 110 E HN 0.481 nan 8.360 nan 0.000 0.458 111 S N -1.402 114.324 115.700 0.043 0.000 2.527 111 S HA 0.087 4.557 4.470 -0.001 0.000 0.222 111 S C 1.202 175.813 174.600 0.019 0.000 0.985 111 S CA 0.649 58.864 58.200 0.025 0.000 0.921 111 S CB 0.862 64.077 63.200 0.026 0.000 0.772 111 S HN 0.505 nan 8.310 nan 0.000 0.529 112 G N 0.517 109.328 108.800 0.018 0.000 2.234 112 G HA2 0.021 3.981 3.960 -0.001 0.000 0.153 112 G HA3 0.021 3.981 3.960 -0.001 0.000 0.153 112 G C 0.043 174.946 174.900 0.006 0.000 1.013 112 G CA -0.318 44.788 45.100 0.011 0.000 0.712 112 G HN 0.660 nan 8.290 nan 0.000 0.491 113 A N 0.376 123.200 122.820 0.007 0.000 2.440 113 A HA 0.579 4.898 4.320 -0.001 0.000 0.251 113 A C 1.059 178.637 177.584 -0.011 0.000 1.089 113 A CA 0.718 52.753 52.037 -0.003 0.000 0.779 113 A CB 0.398 19.397 19.000 -0.003 0.000 1.022 113 A HN 0.142 nan 8.150 nan 0.000 0.492 114 D N 0.821 121.209 120.400 -0.019 0.000 2.216 114 D HA 0.042 4.682 4.640 -0.001 0.000 0.208 114 D C 0.221 176.502 176.300 -0.031 0.000 0.960 114 D CA 1.173 55.158 54.000 -0.024 0.000 0.861 114 D CB 0.415 41.198 40.800 -0.028 0.000 0.985 114 D HN 0.804 nan 8.370 nan 0.000 0.493 115 E N 0.165 120.344 120.200 -0.035 0.000 2.393 115 E HA 0.473 4.822 4.350 -0.001 0.000 0.273 115 E C -0.680 175.893 176.600 -0.045 0.000 0.918 115 E CA -0.774 55.598 56.400 -0.047 0.000 0.773 115 E CB 2.797 32.458 29.700 -0.064 0.000 1.275 115 E HN -0.162 nan 8.360 nan 0.000 0.451 116 I N 1.926 122.472 120.570 -0.040 0.000 2.418 116 I HA 0.261 4.430 4.170 -0.001 0.000 0.287 116 I C -1.040 175.064 176.117 -0.021 0.000 1.008 116 I CA -0.799 60.485 61.300 -0.027 0.000 1.104 116 I CB 1.393 39.388 38.000 -0.009 0.000 1.264 116 I HN 0.449 nan 8.210 nan 0.000 0.438 117 D N 7.715 128.096 120.400 -0.032 0.000 2.454 117 D HA 0.414 5.054 4.640 -0.001 0.000 0.225 117 D C 0.317 176.649 176.300 0.053 0.000 1.081 117 D CA -0.195 53.804 54.000 -0.002 0.000 0.864 117 D CB 1.096 41.873 40.800 -0.038 0.000 1.040 117 D HN 0.467 nan 8.370 nan 0.000 0.517 118 M N -0.360 119.288 119.600 0.080 0.000 2.444 118 M HA 0.666 5.145 4.480 -0.001 0.000 0.319 118 M C -0.865 175.519 176.300 0.141 0.000 1.183 118 M CA -0.808 54.554 55.300 0.103 0.000 1.032 118 M CB 1.365 34.006 32.600 0.068 0.000 1.569 118 M HN -0.146 nan 8.290 nan 0.000 0.468 119 V N 2.923 122.925 119.914 0.147 0.000 2.435 119 V HA 0.415 4.534 4.120 -0.001 0.000 0.290 119 V C 0.213 176.369 176.094 0.103 0.000 1.030 119 V CA -0.827 61.552 62.300 0.132 0.000 0.881 119 V CB 1.428 33.315 31.823 0.107 0.000 0.983 119 V HN 0.903 nan 8.190 nan 0.000 0.445 120 I N 3.333 123.966 120.570 0.106 0.000 2.993 120 I HA 0.053 4.223 4.170 -0.001 0.000 0.286 120 I C 0.953 177.141 176.117 0.118 0.000 1.215 120 I CA 0.184 61.550 61.300 0.112 0.000 1.393 120 I CB 0.472 38.544 38.000 0.121 0.000 1.371 120 I HN 0.709 nan 8.210 nan 0.000 0.602 121 N N 5.149 123.938 118.700 0.148 0.000 2.448 121 N HA 0.050 4.789 4.740 -0.001 0.000 0.250 121 N C 0.718 176.299 175.510 0.118 0.000 1.136 121 N CA -0.091 53.049 53.050 0.150 0.000 0.953 121 N CB 0.999 39.642 38.487 0.260 0.000 1.251 121 N HN 0.482 nan 8.380 nan 0.000 0.502 122 V N 3.634 123.598 119.914 0.083 0.000 2.287 122 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 122 V C 2.436 178.549 176.094 0.032 0.000 1.053 122 V CA 2.273 64.618 62.300 0.076 0.000 1.027 122 V CB -0.961 30.908 31.823 0.077 0.000 0.646 122 V HN 0.708 nan 8.190 nan 0.000 0.447 123 G N -0.509 108.281 108.800 -0.018 0.000 2.440 123 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 123 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 123 G C 1.515 176.379 174.900 -0.060 0.000 1.154 123 G CA 1.068 46.134 45.100 -0.057 0.000 0.767 123 G HN 0.347 nan 8.290 nan 0.000 0.552 124 M N -0.182 119.388 119.600 -0.049 0.000 2.319 124 M HA 0.146 4.625 4.480 -0.001 0.000 0.265 124 M C 2.439 178.721 176.300 -0.030 0.000 1.068 124 M CA 0.594 55.846 55.300 -0.080 0.000 1.118 124 M CB -0.719 31.808 32.600 -0.122 0.000 1.395 124 M HN 0.305 nan 8.290 nan 0.000 0.435 125 L N 0.861 122.121 121.223 0.061 0.000 2.027 125 L HA -0.132 4.207 4.340 -0.001 0.000 0.206 125 L C 2.257 179.151 176.870 0.039 0.000 1.074 125 L CA 1.829 56.749 54.840 0.132 0.000 0.745 125 L CB -0.432 41.764 42.059 0.229 0.000 0.898 125 L HN 0.125 nan 8.230 nan 0.000 0.433 126 K N -0.364 120.051 120.400 0.026 0.000 2.211 126 K HA -0.069 4.251 4.320 -0.001 0.000 0.204 126 K C 1.662 178.216 176.600 -0.077 0.000 1.047 126 K CA 1.089 57.376 56.287 0.001 0.000 0.935 126 K CB -0.252 32.248 32.500 -0.001 0.000 0.728 126 K HN 0.489 nan 8.250 nan 0.000 0.452 127 A N 0.834 123.574 122.820 -0.134 0.000 2.278 127 A HA 0.037 4.357 4.320 -0.001 0.000 0.212 127 A C 0.016 177.408 177.584 -0.321 0.000 1.213 127 A CA 0.099 52.029 52.037 -0.178 0.000 0.840 127 A CB -0.151 18.756 19.000 -0.154 0.000 0.866 127 A HN 0.274 nan 8.150 nan 0.000 0.489 128 K N 0.046 120.101 120.400 -0.575 0.000 3.129 128 K HA -0.115 4.205 4.320 -0.001 0.000 0.273 128 K C -0.818 175.094 176.600 -1.148 0.000 1.123 128 K CA 0.915 56.401 56.287 -1.335 0.000 0.800 128 K CB -1.121 30.918 32.500 -0.769 0.000 1.238 128 K HN 0.584 nan 8.250 nan 0.000 0.492 129 E N 0.059 119.917 120.200 -0.569 0.000 2.122 129 E HA 0.001 4.351 4.350 -0.001 0.000 0.288 129 E C 0.501 177.163 176.600 0.104 0.000 1.260 129 E CA -0.060 56.249 56.400 -0.150 0.000 1.344 129 E CB -0.263 29.398 29.700 -0.066 0.000 1.337 129 E HN 0.362 nan 8.360 nan 0.000 0.484 130 W N 0.670 122.111 121.300 0.235 0.000 2.342 130 W HA -0.222 4.438 4.660 -0.000 0.000 0.297 130 W C 2.211 178.858 176.519 0.213 0.000 1.213 130 W CA 0.500 57.906 57.345 0.102 0.000 1.251 130 W CB 0.100 29.450 29.460 -0.183 0.000 1.136 130 W HN 0.318 nan 8.180 nan 0.000 0.526 131 E N 0.078 120.591 120.200 0.522 0.000 2.107 131 E HA -0.244 4.105 4.350 -0.001 0.000 0.191 131 E C 1.818 178.660 176.600 0.404 0.000 0.982 131 E CA 1.372 58.044 56.400 0.454 0.000 0.809 131 E CB -0.810 29.139 29.700 0.414 0.000 0.756 131 E HN 0.416 nan 8.360 nan 0.000 0.459 132 Y N 0.094 120.536 120.300 0.237 0.000 2.089 132 Y HA -0.227 4.323 4.550 -0.001 0.000 0.282 132 Y C 2.115 178.124 175.900 0.182 0.000 1.139 132 Y CA 2.088 60.286 58.100 0.164 0.000 1.123 132 Y CB -0.478 38.039 38.460 0.095 0.000 0.980 132 Y HN -0.054 nan 8.280 nan 0.000 0.493 133 V N 0.015 120.170 119.914 0.402 0.000 2.332 133 V HA -0.353 3.767 4.120 -0.001 0.000 0.248 133 V C 2.105 178.315 176.094 0.194 0.000 1.055 133 V CA 2.287 64.766 62.300 0.298 0.000 1.038 133 V CB -1.234 30.807 31.823 0.364 0.000 0.651 133 V HN 0.664 nan 8.190 nan 0.000 0.450 134 Y N 1.250 121.642 120.300 0.153 0.000 2.128 134 Y HA -0.272 4.278 4.550 -0.001 0.000 0.284 134 Y C 2.573 178.500 175.900 0.045 0.000 1.154 134 Y CA 2.302 60.471 58.100 0.115 0.000 1.149 134 Y CB -0.161 38.408 38.460 0.181 0.000 0.976 134 Y HN 0.335 nan 8.280 nan 0.000 0.505 135 E N -0.449 119.752 120.200 0.000 0.000 2.150 135 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 135 E C 1.694 178.145 176.600 -0.248 0.000 0.985 135 E CA 1.203 57.511 56.400 -0.154 0.000 0.814 135 E CB -0.215 29.462 29.700 -0.039 0.000 0.752 135 E HN 0.577 nan 8.360 nan 0.000 0.466 136 D N 0.711 120.943 120.400 -0.281 0.000 2.117 136 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 136 D C 1.793 178.001 176.300 -0.153 0.000 0.987 136 D CA 1.009 54.854 54.000 -0.259 0.000 0.829 136 D CB 0.058 40.691 40.800 -0.278 0.000 0.961 136 D HN 0.088 nan 8.370 nan 0.000 0.460 137 I N -0.601 119.883 120.570 -0.143 0.000 2.277 137 I HA -0.105 4.065 4.170 -0.001 0.000 0.243 137 I C 2.421 178.438 176.117 -0.168 0.000 1.094 137 I CA 0.409 61.642 61.300 -0.112 0.000 1.393 137 I CB -0.179 37.776 38.000 -0.075 0.000 1.078 137 I HN -0.063 nan 8.210 nan 0.000 0.417 138 R N 0.858 121.170 120.500 -0.313 0.000 2.103 138 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 138 R C 2.406 178.594 176.300 -0.186 0.000 1.142 138 R CA 2.103 58.006 56.100 -0.329 0.000 0.960 138 R CB -0.803 29.155 30.300 -0.570 0.000 0.858 138 R HN 0.170 nan 8.270 nan 0.000 0.439 139 S N -1.056 114.545 115.700 -0.166 0.000 2.383 139 S HA -0.082 4.388 4.470 -0.001 0.000 0.229 139 S C 1.770 176.315 174.600 -0.092 0.000 1.030 139 S CA 1.341 59.472 58.200 -0.115 0.000 1.002 139 S CB -0.200 62.936 63.200 -0.107 0.000 0.829 139 S HN 0.224 nan 8.310 nan 0.000 0.467 140 V N 1.088 120.953 119.914 -0.083 0.000 2.323 140 V HA -0.098 4.022 4.120 -0.001 0.000 0.244 140 V C 2.386 178.457 176.094 -0.039 0.000 1.041 140 V CA 1.575 63.841 62.300 -0.057 0.000 1.025 140 V CB -0.745 31.057 31.823 -0.034 0.000 0.656 140 V HN 0.369 nan 8.190 nan 0.000 0.451 141 V N -0.125 119.771 119.914 -0.030 0.000 2.282 141 V HA -0.326 3.794 4.120 -0.001 0.000 0.249 141 V C 2.509 178.603 176.094 -0.000 0.000 1.057 141 V CA 2.280 64.585 62.300 0.008 0.000 1.032 141 V CB -0.649 31.170 31.823 -0.006 0.000 0.645 141 V HN 0.601 nan 8.190 nan 0.000 0.447 142 E N 0.004 120.182 120.200 -0.036 0.000 2.077 142 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 142 E C 2.392 178.968 176.600 -0.040 0.000 0.989 142 E CA 1.632 58.009 56.400 -0.037 0.000 0.800 142 E CB -0.128 29.538 29.700 -0.056 0.000 0.746 142 E HN 0.604 nan 8.360 nan 0.000 0.452 143 S N 0.114 115.778 115.700 -0.059 0.000 2.453 143 S HA -0.089 4.381 4.470 -0.001 0.000 0.231 143 S C 1.446 176.009 174.600 -0.062 0.000 1.005 143 S CA 0.976 59.128 58.200 -0.081 0.000 0.949 143 S CB 0.313 63.442 63.200 -0.119 0.000 0.774 143 S HN 0.240 nan 8.310 nan 0.000 0.510 144 V N 0.259 120.151 119.914 -0.037 0.000 2.778 144 V HA 0.365 4.485 4.120 -0.001 0.000 0.356 144 V C -0.085 176.008 176.094 -0.002 0.000 1.283 144 V CA -1.049 61.237 62.300 -0.023 0.000 1.247 144 V CB -0.457 31.352 31.823 -0.024 0.000 1.408 144 V HN 0.307 nan 8.190 nan 0.000 0.620 145 K N 0.941 121.344 120.400 0.004 0.000 2.484 145 K HA 0.458 4.777 4.320 -0.001 0.000 0.280 145 K C 1.060 177.672 176.600 0.021 0.000 1.013 145 K CA 1.062 57.367 56.287 0.030 0.000 1.029 145 K CB 0.582 33.096 32.500 0.024 0.000 0.902 145 K HN 1.159 nan 8.250 nan 0.000 0.481 146 G N 2.154 110.973 108.800 0.032 0.000 2.258 146 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.233 146 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.233 146 G C -0.354 174.517 174.900 -0.049 0.000 1.006 146 G CA -0.104 44.998 45.100 0.004 0.000 0.620 146 G HN 0.587 nan 8.290 nan 0.000 0.511 147 K N 0.781 121.143 120.400 -0.062 0.000 2.138 147 K HA 0.634 4.954 4.320 -0.001 0.000 0.263 147 K C 0.315 176.792 176.600 -0.204 0.000 0.965 147 K CA -0.718 55.508 56.287 -0.101 0.000 0.868 147 K CB 2.461 34.930 32.500 -0.052 0.000 1.083 147 K HN 0.086 nan 8.250 nan 0.000 0.443 148 V N 2.901 122.667 119.914 -0.247 0.000 2.529 148 V HA 0.027 4.146 4.120 -0.001 0.000 0.292 148 V C 0.047 176.103 176.094 -0.063 0.000 1.028 148 V CA -0.179 61.937 62.300 -0.307 0.000 1.074 148 V CB 0.959 32.708 31.823 -0.123 0.000 0.958 148 V HN 0.346 nan 8.190 nan 0.000 0.481 149 V N 6.847 126.828 119.914 0.112 0.000 2.417 149 V HA 0.434 4.553 4.120 -0.001 0.000 0.291 149 V C 0.004 176.233 176.094 0.225 0.000 1.024 149 V CA -0.979 61.416 62.300 0.158 0.000 0.861 149 V CB 1.642 33.564 31.823 0.164 0.000 0.985 149 V HN 0.829 nan 8.190 nan 0.000 0.436 150 K N 3.858 124.338 120.400 0.134 0.000 2.206 150 K HA 0.691 5.011 4.320 -0.001 0.000 0.264 150 K C -1.180 175.497 176.600 0.129 0.000 0.967 150 K CA -0.764 55.622 56.287 0.164 0.000 0.844 150 K CB 2.458 34.984 32.500 0.043 0.000 1.099 150 K HN 0.394 nan 8.250 nan 0.000 0.441 151 V N 4.867 124.867 119.914 0.143 0.000 2.350 151 V HA 0.248 4.368 4.120 -0.001 0.000 0.276 151 V C 0.139 176.305 176.094 0.121 0.000 1.028 151 V CA -0.769 61.600 62.300 0.116 0.000 0.860 151 V CB 0.609 32.491 31.823 0.098 0.000 0.990 151 V HN 0.645 nan 8.190 nan 0.000 0.453 152 I N 6.296 126.942 120.570 0.127 0.000 2.452 152 I HA 0.175 4.345 4.170 -0.001 0.000 0.287 152 I C 1.336 177.521 176.117 0.114 0.000 1.079 152 I CA 0.168 61.546 61.300 0.131 0.000 1.387 152 I CB 0.881 38.984 38.000 0.172 0.000 1.404 152 I HN 0.716 nan 8.210 nan 0.000 0.522 153 I N 1.888 122.518 120.570 0.099 0.000 3.783 153 I HA 0.256 4.426 4.170 -0.001 0.000 0.310 153 I C 0.545 176.716 176.117 0.090 0.000 1.274 153 I CA -0.005 61.350 61.300 0.093 0.000 1.294 153 I CB 0.008 38.054 38.000 0.076 0.000 1.051 153 I HN 0.632 nan 8.210 nan 0.000 0.435 154 E N 2.557 122.799 120.200 0.071 0.000 2.302 154 E HA -0.207 4.143 4.350 -0.001 0.000 0.186 154 E C 1.029 177.628 176.600 -0.001 0.000 1.444 154 E CA 0.769 57.190 56.400 0.034 0.000 0.671 154 E CB -1.424 28.337 29.700 0.101 0.000 1.122 154 E HN 0.777 nan 8.360 nan 0.000 0.366 155 T N -2.337 112.205 114.554 -0.021 0.000 2.822 155 T HA -0.324 4.026 4.350 -0.001 0.000 0.270 155 T C 2.159 176.811 174.700 -0.080 0.000 1.064 155 T CA 1.446 63.527 62.100 -0.032 0.000 1.131 155 T CB -1.207 67.639 68.868 -0.035 0.000 0.858 155 T HN 0.829 nan 8.240 nan 0.000 0.483 156 C N -0.273 118.911 119.300 -0.192 0.000 2.409 156 C HA 0.034 4.494 4.460 -0.001 0.000 0.284 156 C C 1.910 176.758 174.990 -0.238 0.000 1.354 156 C CA -0.401 58.447 59.018 -0.283 0.000 1.787 156 C CB -2.090 25.372 27.740 -0.463 0.000 1.900 156 C HN 0.526 nan 8.230 nan 0.000 0.520 157 Y N 0.861 121.162 120.300 0.002 0.000 2.485 157 Y HA 0.557 5.106 4.550 -0.001 0.000 0.260 157 Y C 0.985 176.888 175.900 0.004 0.000 1.173 157 Y CA -0.619 57.483 58.100 0.002 0.000 1.252 157 Y CB -0.287 38.176 38.460 0.005 0.000 1.123 157 Y HN 0.285 nan 8.280 nan 0.000 0.524 158 L N 0.767 122.057 121.223 0.113 0.000 2.334 158 L HA 0.368 4.708 4.340 -0.001 0.000 0.273 158 L C -0.256 176.631 176.870 0.028 0.000 1.013 158 L CA -1.186 53.698 54.840 0.073 0.000 0.816 158 L CB 1.647 43.739 42.059 0.054 0.000 1.278 158 L HN 0.054 nan 8.230 nan 0.000 0.431 159 D N -0.470 119.944 120.400 0.023 0.000 2.478 159 D HA 0.150 4.790 4.640 -0.001 0.000 0.269 159 D C 0.786 177.058 176.300 -0.048 0.000 1.232 159 D CA -0.493 53.502 54.000 -0.008 0.000 1.059 159 D CB 0.501 41.303 40.800 0.003 0.000 1.104 159 D HN 0.416 nan 8.370 nan 0.000 0.566 160 T N -0.554 113.949 114.554 -0.084 0.000 2.737 160 T HA -0.129 4.221 4.350 -0.001 0.000 0.265 160 T C 1.451 176.027 174.700 -0.205 0.000 1.038 160 T CA 1.387 63.379 62.100 -0.180 0.000 1.144 160 T CB -0.293 68.445 68.868 -0.217 0.000 0.866 160 T HN 0.455 nan 8.240 nan 0.000 0.434 161 E N 1.082 121.205 120.200 -0.127 0.000 2.118 161 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 161 E C 2.239 178.812 176.600 -0.045 0.000 0.992 161 E CA 1.092 57.438 56.400 -0.090 0.000 0.804 161 E CB -0.154 29.541 29.700 -0.009 0.000 0.741 161 E HN 0.626 nan 8.360 nan 0.000 0.458 162 E N 0.894 121.098 120.200 0.006 0.000 2.107 162 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 162 E C 1.957 178.567 176.600 0.017 0.000 0.982 162 E CA 0.652 57.091 56.400 0.066 0.000 0.809 162 E CB 0.072 29.831 29.700 0.098 0.000 0.756 162 E HN 0.128 nan 8.360 nan 0.000 0.459 163 K N 0.628 121.006 120.400 -0.037 0.000 2.057 163 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 163 K C 2.068 178.621 176.600 -0.078 0.000 1.049 163 K CA 1.098 57.353 56.287 -0.053 0.000 0.931 163 K CB -0.083 32.362 32.500 -0.092 0.000 0.714 163 K HN 0.112 nan 8.250 nan 0.000 0.440 164 I N 0.828 121.316 120.570 -0.137 0.000 2.252 164 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 164 I C 2.491 178.530 176.117 -0.129 0.000 1.102 164 I CA 0.963 62.176 61.300 -0.145 0.000 1.385 164 I CB -0.360 37.513 38.000 -0.212 0.000 1.064 164 I HN 0.165 nan 8.210 nan 0.000 0.414 165 A N 0.857 123.586 122.820 -0.152 0.000 1.883 165 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 165 A C 2.547 180.052 177.584 -0.133 0.000 1.186 165 A CA 2.063 53.949 52.037 -0.252 0.000 0.624 165 A CB -0.921 17.888 19.000 -0.318 0.000 0.822 165 A HN 0.438 nan 8.150 nan 0.000 0.444 166 A N -1.055 121.754 122.820 -0.020 0.000 1.902 166 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 166 A C 2.333 179.928 177.584 0.018 0.000 1.181 166 A CA 1.762 53.823 52.037 0.040 0.000 0.623 166 A CB -1.296 17.744 19.000 0.067 0.000 0.818 166 A HN 0.619 nan 8.150 nan 0.000 0.443 167 C N -1.343 117.952 119.300 -0.008 0.000 2.446 167 C HA -0.044 4.416 4.460 -0.001 0.000 0.277 167 C C 2.754 177.731 174.990 -0.021 0.000 1.275 167 C CA 0.980 59.995 59.018 -0.005 0.000 1.727 167 C CB -1.240 26.495 27.740 -0.008 0.000 2.010 167 C HN 0.462 nan 8.230 nan 0.000 0.486 168 V N 1.096 120.975 119.914 -0.057 0.000 2.295 168 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 168 V C 2.131 178.196 176.094 -0.049 0.000 1.049 168 V CA 2.173 64.426 62.300 -0.077 0.000 1.024 168 V CB -0.539 31.197 31.823 -0.145 0.000 0.648 168 V HN 0.525 nan 8.190 nan 0.000 0.447 169 I N -0.256 120.290 120.570 -0.039 0.000 2.394 169 I HA -0.174 3.995 4.170 -0.001 0.000 0.251 169 I C 2.529 178.708 176.117 0.104 0.000 1.136 169 I CA 1.222 62.558 61.300 0.060 0.000 1.425 169 I CB -0.317 37.745 38.000 0.104 0.000 1.079 169 I HN 0.228 nan 8.210 nan 0.000 0.425 170 S N 0.512 116.246 115.700 0.058 0.000 2.368 170 S HA -0.232 4.237 4.470 -0.001 0.000 0.225 170 S C 2.012 176.627 174.600 0.024 0.000 1.030 170 S CA 1.429 59.657 58.200 0.046 0.000 0.999 170 S CB -0.203 63.026 63.200 0.048 0.000 0.844 170 S HN 0.354 nan 8.310 nan 0.000 0.459 171 K N 1.082 121.488 120.400 0.010 0.000 2.057 171 K HA 0.006 4.325 4.320 -0.001 0.000 0.207 171 K C 2.010 178.615 176.600 0.009 0.000 1.049 171 K CA 1.003 57.280 56.287 -0.016 0.000 0.931 171 K CB -0.251 32.231 32.500 -0.031 0.000 0.714 171 K HN 0.261 nan 8.250 nan 0.000 0.440 172 L N 0.303 121.561 121.223 0.058 0.000 2.083 172 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 172 L C 2.261 179.281 176.870 0.249 0.000 1.083 172 L CA 1.199 56.119 54.840 0.134 0.000 0.752 172 L CB -0.404 41.740 42.059 0.142 0.000 0.899 172 L HN 0.301 nan 8.230 nan 0.000 0.433 173 A N -0.826 122.110 122.820 0.193 0.000 2.238 173 A HA 0.276 4.595 4.320 -0.001 0.000 0.208 173 A C 1.654 179.209 177.584 -0.048 0.000 1.177 173 A CA 0.768 52.808 52.037 0.005 0.000 0.804 173 A CB -0.351 18.495 19.000 -0.257 0.000 0.823 173 A HN 0.553 nan 8.150 nan 0.000 0.482 174 G N -2.052 106.721 108.800 -0.043 0.000 2.157 174 G HA2 0.098 4.058 3.960 -0.001 0.000 0.239 174 G HA3 0.098 4.058 3.960 -0.001 0.000 0.239 174 G C 0.470 175.235 174.900 -0.226 0.000 0.982 174 G CA 0.227 45.251 45.100 -0.127 0.000 0.650 174 G HN 1.562 nan 8.290 nan 0.000 0.527 175 A N -0.572 122.178 122.820 -0.117 0.000 2.425 175 A HA 0.607 4.927 4.320 -0.001 0.000 0.242 175 A C 0.941 178.437 177.584 -0.147 0.000 1.077 175 A CA 1.150 53.165 52.037 -0.036 0.000 0.781 175 A CB 0.199 19.234 19.000 0.057 0.000 1.020 175 A HN 0.589 nan 8.150 nan 0.000 0.494 176 H N -0.180 118.953 119.070 0.105 0.000 2.520 176 H HA 0.351 4.907 4.556 -0.001 0.000 0.279 176 H C -0.669 174.701 175.328 0.069 0.000 0.990 176 H CA 0.811 56.919 56.048 0.100 0.000 1.288 176 H CB 0.168 30.041 29.762 0.184 0.000 1.446 176 H HN 0.511 nan 8.280 nan 0.000 0.538 177 F N -0.045 119.977 119.950 0.120 0.000 2.613 177 F HA 0.439 4.966 4.527 -0.001 0.000 0.314 177 F C -0.433 175.400 175.800 0.054 0.000 1.075 177 F CA -1.632 56.411 58.000 0.071 0.000 0.945 177 F CB 1.819 40.858 39.000 0.065 0.000 1.310 177 F HN -0.217 nan 8.300 nan 0.000 0.467 178 V N 0.087 120.143 119.914 0.237 0.000 2.769 178 V HA 0.760 4.880 4.120 -0.001 0.000 0.312 178 V C -1.005 175.209 176.094 0.200 0.000 1.058 178 V CA -0.958 61.446 62.300 0.174 0.000 0.952 178 V CB 1.709 33.593 31.823 0.100 0.000 1.019 178 V HN 0.800 nan 8.190 nan 0.000 0.445 179 K N 1.143 121.633 120.400 0.149 0.000 2.464 179 K HA 0.497 4.816 4.320 -0.001 0.000 0.253 179 K C 0.932 177.592 176.600 0.100 0.000 0.933 179 K CA 0.093 56.457 56.287 0.129 0.000 0.801 179 K CB 2.428 34.995 32.500 0.112 0.000 1.271 179 K HN 0.967 nan 8.250 nan 0.000 0.430 180 T N -0.637 113.967 114.554 0.083 0.000 2.737 180 T HA 0.019 4.369 4.350 -0.001 0.000 0.265 180 T C 0.481 175.211 174.700 0.050 0.000 1.038 180 T CA 0.720 62.855 62.100 0.057 0.000 1.144 180 T CB -0.137 68.756 68.868 0.041 0.000 0.866 180 T HN 0.384 nan 8.240 nan 0.000 0.434 181 S N -0.180 115.560 115.700 0.067 0.000 2.596 181 S HA 0.497 4.967 4.470 -0.001 0.000 0.270 181 S C 0.820 175.504 174.600 0.140 0.000 1.155 181 S CA -0.289 57.948 58.200 0.061 0.000 0.827 181 S CB 1.951 65.160 63.200 0.015 0.000 1.130 181 S HN 0.551 nan 8.310 nan 0.000 0.467 182 T N -1.753 112.888 114.554 0.145 0.000 3.051 182 T HA 0.395 4.745 4.350 -0.001 0.000 0.255 182 T C 1.471 176.380 174.700 0.348 0.000 1.085 182 T CA 0.847 63.126 62.100 0.299 0.000 1.109 182 T CB -0.195 68.626 68.868 -0.079 0.000 0.921 182 T HN 1.759 nan 8.240 nan 0.000 0.488 183 G N 0.804 109.670 108.800 0.111 0.000 2.175 183 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.244 183 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.244 183 G C 0.323 175.045 174.900 -0.296 0.000 0.982 183 G CA 0.153 45.207 45.100 -0.078 0.000 0.641 183 G HN 0.560 nan 8.290 nan 0.000 0.527 184 F N 1.055 120.987 119.950 -0.029 0.000 2.729 184 F HA 0.499 5.026 4.527 -0.001 0.000 0.315 184 F C 1.722 177.497 175.800 -0.040 0.000 1.102 184 F CA 0.091 58.064 58.000 -0.045 0.000 1.204 184 F CB 0.808 39.741 39.000 -0.112 0.000 1.052 184 F HN 0.372 nan 8.300 nan 0.000 0.551 185 G N -0.054 108.775 108.800 0.048 0.000 2.782 185 G HA2 0.325 4.284 3.960 -0.001 0.000 0.201 185 G HA3 0.325 4.284 3.960 -0.001 0.000 0.201 185 G C 0.806 175.655 174.900 -0.086 0.000 1.374 185 G CA 0.322 45.395 45.100 -0.046 0.000 1.039 185 G HN 0.080 nan 8.290 nan 0.000 0.576 186 T N -3.003 111.413 114.554 -0.231 0.000 3.122 186 T HA 0.520 4.869 4.350 -0.001 0.000 0.250 186 T C 0.678 175.300 174.700 -0.130 0.000 1.067 186 T CA 0.545 62.577 62.100 -0.113 0.000 0.966 186 T CB 0.167 69.007 68.868 -0.047 0.000 1.002 186 T HN 1.251 nan 8.240 nan 0.000 0.542 187 G N -1.229 107.469 108.800 -0.171 0.000 2.547 187 G HA2 0.599 4.559 3.960 -0.001 0.000 0.291 187 G HA3 0.599 4.559 3.960 -0.001 0.000 0.291 187 G C -0.622 174.211 174.900 -0.112 0.000 1.471 187 G CA -0.258 44.767 45.100 -0.125 0.000 0.798 187 G HN 0.437 nan 8.290 nan 0.000 0.504 188 G N -1.034 107.721 108.800 -0.075 0.000 3.262 188 G HA2 0.832 4.792 3.960 -0.001 0.000 0.229 188 G HA3 0.832 4.792 3.960 -0.001 0.000 0.229 188 G C 0.155 175.033 174.900 -0.037 0.000 1.280 188 G CA 0.297 45.366 45.100 -0.052 0.000 0.951 188 G HN 1.671 nan 8.290 nan 0.000 0.589 189 A N -0.138 122.672 122.820 -0.015 0.000 2.498 189 A HA 0.572 4.892 4.320 -0.001 0.000 0.239 189 A C 0.706 178.285 177.584 -0.010 0.000 1.068 189 A CA 0.908 52.944 52.037 -0.001 0.000 0.766 189 A CB -0.372 18.639 19.000 0.018 0.000 1.003 189 A HN 1.573 nan 8.150 nan 0.000 0.497 190 T N -1.555 112.992 114.554 -0.011 0.000 2.906 190 T HA 0.638 4.988 4.350 -0.001 0.000 0.295 190 T C 0.897 175.594 174.700 -0.006 0.000 1.075 190 T CA -0.091 61.993 62.100 -0.027 0.000 1.005 190 T CB 1.597 70.426 68.868 -0.066 0.000 1.136 190 T HN 1.276 nan 8.240 nan 0.000 0.498 191 A N 0.820 123.625 122.820 -0.026 0.000 1.933 191 A HA -0.020 4.300 4.320 -0.001 0.000 0.218 191 A C 2.012 179.643 177.584 0.077 0.000 1.175 191 A CA 1.761 53.792 52.037 -0.010 0.000 0.628 191 A CB -1.047 17.814 19.000 -0.232 0.000 0.814 191 A HN 0.924 nan 8.150 nan 0.000 0.444 192 E N 0.390 120.495 120.200 -0.159 0.000 2.077 192 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 192 E C 1.532 178.127 176.600 -0.009 0.000 0.989 192 E CA 1.507 57.711 56.400 -0.327 0.000 0.800 192 E CB -0.170 29.215 29.700 -0.525 0.000 0.746 192 E HN 0.563 nan 8.360 nan 0.000 0.452 193 D N -0.551 119.839 120.400 -0.016 0.000 2.123 193 D HA -0.070 4.570 4.640 -0.001 0.000 0.200 193 D C 2.016 178.369 176.300 0.087 0.000 0.976 193 D CA 0.628 54.631 54.000 0.005 0.000 0.831 193 D CB -0.211 40.577 40.800 -0.020 0.000 0.974 193 D HN 0.004 nan 8.370 nan 0.000 0.469 194 V N 1.124 121.117 119.914 0.131 0.000 2.287 194 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 194 V C 2.433 178.682 176.094 0.257 0.000 1.053 194 V CA 1.700 64.106 62.300 0.177 0.000 1.027 194 V CB -0.592 31.347 31.823 0.193 0.000 0.646 194 V HN 0.398 nan 8.190 nan 0.000 0.447 195 H N -0.516 118.736 119.070 0.304 0.000 2.357 195 H HA -0.146 4.410 4.556 -0.001 0.000 0.301 195 H C 2.268 177.851 175.328 0.425 0.000 1.082 195 H CA 2.114 58.422 56.048 0.433 0.000 1.342 195 H CB 0.106 30.259 29.762 0.652 0.000 1.389 195 H HN 0.350 nan 8.280 nan 0.000 0.511 196 L N 0.898 122.309 121.223 0.313 0.000 2.012 196 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 196 L C 2.622 179.552 176.870 0.099 0.000 1.073 196 L CA 1.643 56.524 54.840 0.068 0.000 0.748 196 L CB -0.652 41.299 42.059 -0.181 0.000 0.891 196 L HN 0.249 nan 8.230 nan 0.000 0.431 197 M N -0.705 118.941 119.600 0.076 0.000 2.073 197 M HA -0.264 4.216 4.480 -0.001 0.000 0.258 197 M C 2.334 178.683 176.300 0.081 0.000 1.070 197 M CA 2.218 57.557 55.300 0.066 0.000 1.103 197 M CB -0.445 32.193 32.600 0.063 0.000 1.321 197 M HN 0.117 nan 8.290 nan 0.000 0.405 198 K N -0.354 120.095 120.400 0.082 0.000 2.097 198 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 198 K C 1.612 178.245 176.600 0.055 0.000 1.049 198 K CA 1.531 57.844 56.287 0.043 0.000 0.933 198 K CB -0.555 31.967 32.500 0.036 0.000 0.717 198 K HN 0.454 nan 8.250 nan 0.000 0.442 199 W N 0.420 121.647 121.300 -0.122 0.000 2.338 199 W HA -0.166 4.494 4.660 0.000 0.000 0.304 199 W C 1.393 177.920 176.519 0.013 0.000 1.212 199 W CA 1.236 58.558 57.345 -0.039 0.000 1.264 199 W CB 0.047 29.566 29.460 0.099 0.000 1.142 199 W HN 0.013 nan 8.180 nan 0.000 0.512 200 I N 0.478 121.236 120.570 0.314 0.000 2.233 200 I HA -0.190 3.979 4.170 -0.001 0.000 0.243 200 I C 2.375 178.490 176.117 -0.004 0.000 1.093 200 I CA 1.860 63.261 61.300 0.168 0.000 1.380 200 I CB -1.778 36.309 38.000 0.144 0.000 1.067 200 I HN 0.096 nan 8.210 nan 0.000 0.413 201 V N -1.029 118.878 119.914 -0.011 0.000 3.129 201 V HA 0.445 4.564 4.120 -0.001 0.000 0.259 201 V C 1.092 177.131 176.094 -0.091 0.000 1.116 201 V CA 0.434 62.702 62.300 -0.053 0.000 1.127 201 V CB -0.925 30.870 31.823 -0.046 0.000 0.742 201 V HN 0.541 nan 8.190 nan 0.000 0.474 202 G N 0.701 109.436 108.800 -0.107 0.000 2.760 202 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.246 202 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.246 202 G C -0.227 174.607 174.900 -0.110 0.000 1.359 202 G CA 0.127 45.149 45.100 -0.130 0.000 0.861 202 G HN 0.341 nan 8.290 nan 0.000 0.541 203 D N 0.425 120.762 120.400 -0.106 0.000 2.264 203 D HA 0.092 4.731 4.640 -0.001 0.000 0.208 203 D C 2.254 178.493 176.300 -0.102 0.000 0.966 203 D CA 1.629 55.574 54.000 -0.092 0.000 0.864 203 D CB -0.045 40.709 40.800 -0.077 0.000 0.933 203 D HN 0.625 nan 8.370 nan 0.000 0.499 204 E N -0.551 119.587 120.200 -0.103 0.000 2.427 204 E HA 0.081 4.431 4.350 -0.001 0.000 0.196 204 E C 0.579 177.100 176.600 -0.132 0.000 1.028 204 E CA 0.373 56.713 56.400 -0.099 0.000 0.864 204 E CB 0.206 29.855 29.700 -0.086 0.000 0.813 204 E HN 0.241 nan 8.360 nan 0.000 0.514 205 M N 0.130 119.629 119.600 -0.168 0.000 2.464 205 M HA 0.482 4.961 4.480 -0.001 0.000 0.308 205 M C -0.208 175.876 176.300 -0.360 0.000 1.127 205 M CA -0.718 54.440 55.300 -0.237 0.000 0.913 205 M CB 2.180 34.684 32.600 -0.160 0.000 1.689 205 M HN 0.106 nan 8.290 nan 0.000 0.445 206 G N 1.576 109.930 108.800 -0.744 0.000 2.448 206 G HA2 0.581 4.541 3.960 -0.001 0.000 0.285 206 G HA3 0.581 4.541 3.960 -0.001 0.000 0.285 206 G C -1.251 173.394 174.900 -0.425 0.000 1.176 206 G CA -0.416 44.056 45.100 -1.046 0.000 0.852 206 G HN 0.528 nan 8.290 nan 0.000 0.530 207 V N 1.245 121.135 119.914 -0.041 0.000 2.444 207 V HA 0.398 4.517 4.120 -0.001 0.000 0.294 207 V C 0.034 176.311 176.094 0.304 0.000 1.022 207 V CA -0.889 61.513 62.300 0.170 0.000 0.850 207 V CB 1.500 33.383 31.823 0.100 0.000 0.992 207 V HN 0.797 nan 8.190 nan 0.000 0.426 208 K N 4.020 124.617 120.400 0.327 0.000 2.240 208 K HA 0.772 5.091 4.320 -0.001 0.000 0.271 208 K C -0.214 176.452 176.600 0.109 0.000 1.018 208 K CA -0.359 56.036 56.287 0.180 0.000 0.874 208 K CB 1.379 33.912 32.500 0.055 0.000 1.098 208 K HN 0.812 nan 8.250 nan 0.000 0.458 209 A N 3.067 125.935 122.820 0.081 0.000 2.301 209 A HA 0.563 4.882 4.320 -0.001 0.000 0.298 209 A C -0.648 176.958 177.584 0.036 0.000 1.185 209 A CA -0.329 51.745 52.037 0.061 0.000 0.830 209 A CB 0.615 19.652 19.000 0.062 0.000 1.112 209 A HN 0.857 nan 8.150 nan 0.000 0.508 210 S N 0.806 116.527 115.700 0.034 0.000 2.615 210 S HA 0.807 5.277 4.470 -0.001 0.000 0.269 210 S C -0.248 174.364 174.600 0.020 0.000 1.161 210 S CA 0.005 58.220 58.200 0.025 0.000 0.817 210 S CB 0.884 64.109 63.200 0.041 0.000 1.131 210 S HN 2.666 nan 8.310 nan 0.000 0.467 211 G N -0.358 108.447 108.800 0.008 0.000 3.405 211 G HA2 0.426 4.386 3.960 -0.001 0.000 0.676 211 G HA3 0.426 4.386 3.960 -0.001 0.000 0.676 211 G C 1.124 176.011 174.900 -0.022 0.000 1.039 211 G CA 0.459 45.550 45.100 -0.015 0.000 0.855 211 G HN 2.638 nan 8.290 nan 0.000 0.443 212 G N 0.545 109.327 108.800 -0.030 0.000 2.148 212 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.254 212 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.254 212 G C 0.534 175.429 174.900 -0.008 0.000 0.981 212 G CA 0.532 45.619 45.100 -0.022 0.000 0.670 212 G HN 1.740 nan 8.290 nan 0.000 0.528 213 I N 0.704 121.270 120.570 -0.007 0.000 2.294 213 I HA 0.303 4.472 4.170 -0.001 0.000 0.295 213 I C 1.435 177.558 176.117 0.009 0.000 1.098 213 I CA -0.657 60.643 61.300 -0.000 0.000 1.277 213 I CB 0.713 38.709 38.000 -0.007 0.000 1.434 213 I HN -0.043 nan 8.210 nan 0.000 0.498 214 R N 2.849 123.362 120.500 0.023 0.000 2.287 214 R HA 0.169 4.508 4.340 -0.001 0.000 0.197 214 R C 0.736 177.076 176.300 0.066 0.000 0.900 214 R CA 0.482 56.606 56.100 0.039 0.000 1.052 214 R CB 0.346 30.668 30.300 0.036 0.000 1.117 214 R HN 0.666 nan 8.270 nan 0.000 0.568 215 T N -3.537 111.061 114.554 0.073 0.000 2.916 215 T HA 0.293 4.643 4.350 -0.001 0.000 0.292 215 T C 0.786 175.571 174.700 0.142 0.000 1.064 215 T CA -0.772 61.403 62.100 0.125 0.000 1.011 215 T CB 1.401 70.348 68.868 0.132 0.000 1.152 215 T HN -0.059 nan 8.240 nan 0.000 0.510 216 F N 1.440 121.433 119.950 0.071 0.000 2.120 216 F HA -0.046 4.480 4.527 -0.001 0.000 0.300 216 F C 2.143 177.945 175.800 0.003 0.000 1.095 216 F CA 1.939 59.971 58.000 0.053 0.000 1.249 216 F CB -0.388 38.676 39.000 0.107 0.000 0.995 216 F HN 0.742 nan 8.300 nan 0.000 0.480 217 E N 0.502 120.755 120.200 0.087 0.000 2.085 217 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 217 E C 1.932 178.477 176.600 -0.092 0.000 0.994 217 E CA 1.755 58.134 56.400 -0.035 0.000 0.801 217 E CB -0.472 29.285 29.700 0.094 0.000 0.743 217 E HN 0.459 nan 8.360 nan 0.000 0.453 218 D N 0.051 120.431 120.400 -0.035 0.000 2.117 218 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 218 D C 1.870 178.126 176.300 -0.073 0.000 0.987 218 D CA 1.442 55.424 54.000 -0.031 0.000 0.829 218 D CB -0.443 40.356 40.800 -0.001 0.000 0.961 218 D HN 0.216 nan 8.370 nan 0.000 0.460 219 A N 1.009 123.752 122.820 -0.127 0.000 1.865 219 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 219 A C 2.606 180.063 177.584 -0.211 0.000 1.191 219 A CA 1.540 53.483 52.037 -0.155 0.000 0.623 219 A CB -0.940 17.955 19.000 -0.175 0.000 0.826 219 A HN 0.139 nan 8.150 nan 0.000 0.444 220 V N 0.438 120.117 119.914 -0.391 0.000 2.287 220 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 220 V C 2.606 178.608 176.094 -0.154 0.000 1.053 220 V CA 2.603 64.687 62.300 -0.359 0.000 1.027 220 V CB -0.717 30.773 31.823 -0.556 0.000 0.646 220 V HN 0.769 nan 8.190 nan 0.000 0.447 221 K N -0.711 119.638 120.400 -0.084 0.000 2.057 221 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 221 K C 2.168 178.863 176.600 0.158 0.000 1.049 221 K CA 1.683 58.009 56.287 0.065 0.000 0.931 221 K CB -0.154 32.395 32.500 0.082 0.000 0.714 221 K HN 0.219 nan 8.250 nan 0.000 0.440 222 M N 0.669 120.318 119.600 0.082 0.000 2.132 222 M HA -0.066 4.414 4.480 -0.001 0.000 0.263 222 M C 2.174 178.545 176.300 0.120 0.000 1.065 222 M CA 1.355 56.730 55.300 0.124 0.000 1.122 222 M CB -0.652 31.988 32.600 0.067 0.000 1.365 222 M HN 0.208 nan 8.290 nan 0.000 0.411 223 I N -0.287 120.304 120.570 0.035 0.000 2.226 223 I HA -0.315 3.855 4.170 -0.001 0.000 0.245 223 I C 2.441 178.562 176.117 0.007 0.000 1.100 223 I CA 1.149 62.458 61.300 0.014 0.000 1.374 223 I CB -0.291 37.687 38.000 -0.037 0.000 1.057 223 I HN 0.254 nan 8.210 nan 0.000 0.413 224 M N -1.013 118.570 119.600 -0.029 0.000 2.279 224 M HA -0.218 4.261 4.480 -0.001 0.000 0.264 224 M C 1.341 177.498 176.300 -0.238 0.000 1.062 224 M CA 1.845 57.053 55.300 -0.154 0.000 1.099 224 M CB -0.146 32.314 32.600 -0.235 0.000 1.394 224 M HN 0.193 nan 8.290 nan 0.000 0.426 225 Y N -0.944 119.383 120.300 0.045 0.000 2.485 225 Y HA 0.282 4.832 4.550 -0.001 0.000 0.260 225 Y C 1.406 177.437 175.900 0.219 0.000 1.173 225 Y CA 0.471 58.650 58.100 0.131 0.000 1.252 225 Y CB 0.618 39.170 38.460 0.155 0.000 1.123 225 Y HN 0.347 nan 8.280 nan 0.000 0.524 226 G N -0.853 108.076 108.800 0.216 0.000 2.273 226 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.162 226 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.162 226 G C 0.133 175.100 174.900 0.112 0.000 1.006 226 G CA -0.396 44.798 45.100 0.157 0.000 0.704 226 G HN 0.437 nan 8.290 nan 0.000 0.487 227 A N 0.715 123.606 122.820 0.117 0.000 2.454 227 A HA 0.564 4.884 4.320 -0.001 0.000 0.260 227 A C 0.983 178.614 177.584 0.080 0.000 1.106 227 A CA 0.682 52.780 52.037 0.102 0.000 0.780 227 A CB 0.291 19.347 19.000 0.094 0.000 1.044 227 A HN 0.201 nan 8.150 nan 0.000 0.498 228 D N 1.327 121.792 120.400 0.108 0.000 2.327 228 D HA 0.059 4.698 4.640 -0.001 0.000 0.205 228 D C 0.300 176.673 176.300 0.122 0.000 0.989 228 D CA 0.767 54.833 54.000 0.110 0.000 0.873 228 D CB 0.430 41.294 40.800 0.106 0.000 0.955 228 D HN 0.476 nan 8.370 nan 0.000 0.515 229 R N 0.398 120.980 120.500 0.136 0.000 2.739 229 R HA 0.476 4.815 4.340 -0.001 0.000 0.271 229 R C -0.973 175.337 176.300 0.017 0.000 1.010 229 R CA -0.701 55.417 56.100 0.030 0.000 0.897 229 R CB 2.298 32.560 30.300 -0.064 0.000 1.236 229 R HN -0.126 nan 8.270 nan 0.000 0.466 230 I N 0.898 121.453 120.570 -0.025 0.000 2.447 230 I HA 0.340 4.510 4.170 -0.001 0.000 0.287 230 I C 0.454 176.543 176.117 -0.047 0.000 1.023 230 I CA -0.573 60.712 61.300 -0.026 0.000 1.083 230 I CB 1.617 39.594 38.000 -0.037 0.000 1.245 230 I HN 0.672 nan 8.210 nan 0.000 0.434 231 G N 3.427 112.209 108.800 -0.031 0.000 2.329 231 G HA2 0.555 4.515 3.960 -0.001 0.000 0.309 231 G HA3 0.555 4.515 3.960 -0.001 0.000 0.309 231 G C -0.443 174.437 174.900 -0.033 0.000 1.110 231 G CA -0.218 44.861 45.100 -0.035 0.000 0.923 231 G HN 0.589 nan 8.290 nan 0.000 0.430 232 T N -0.405 114.119 114.554 -0.049 0.000 2.886 232 T HA 0.417 4.767 4.350 -0.001 0.000 0.330 232 T C 0.959 175.637 174.700 -0.038 0.000 1.488 232 T CA 0.186 62.263 62.100 -0.038 0.000 1.054 232 T CB 1.238 70.084 68.868 -0.036 0.000 1.348 232 T HN 0.762 nan 8.240 nan 0.000 0.489 233 S N 1.170 116.852 115.700 -0.030 0.000 2.556 233 S HA 0.190 4.660 4.470 -0.001 0.000 0.216 233 S C 1.166 175.800 174.600 0.056 0.000 0.970 233 S CA -0.021 58.152 58.200 -0.045 0.000 0.912 233 S CB 0.189 63.351 63.200 -0.063 0.000 0.790 233 S HN 0.456 nan 8.310 nan 0.000 0.504 234 S N 1.302 117.042 115.700 0.067 0.000 2.614 234 S HA 0.327 4.796 4.470 -0.001 0.000 0.230 234 S C 1.801 176.466 174.600 0.108 0.000 0.952 234 S CA 0.099 58.355 58.200 0.094 0.000 0.949 234 S CB 0.025 63.261 63.200 0.061 0.000 0.786 234 S HN 0.690 nan 8.310 nan 0.000 0.478 235 G N 1.741 110.599 108.800 0.096 0.000 2.469 235 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 235 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 235 G C 1.331 176.346 174.900 0.192 0.000 1.136 235 G CA 1.104 46.142 45.100 -0.104 0.000 0.759 235 G HN 0.457 nan 8.290 nan 0.000 0.562 236 V N 0.368 120.412 119.914 0.216 0.000 2.358 236 V HA -0.097 4.022 4.120 -0.001 0.000 0.246 236 V C 2.746 178.932 176.094 0.154 0.000 1.047 236 V CA 1.940 64.359 62.300 0.198 0.000 1.035 236 V CB -0.259 31.662 31.823 0.164 0.000 0.658 236 V HN 0.291 nan 8.190 nan 0.000 0.452 237 K N -0.546 119.937 120.400 0.139 0.000 2.228 237 K HA 0.086 4.406 4.320 -0.001 0.000 0.202 237 K C 2.037 178.721 176.600 0.140 0.000 1.051 237 K CA 0.853 57.209 56.287 0.116 0.000 0.960 237 K CB -0.116 32.444 32.500 0.099 0.000 0.743 237 K HN 0.415 nan 8.250 nan 0.000 0.458 238 I N 0.744 121.412 120.570 0.163 0.000 2.179 238 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 238 I C 2.174 178.454 176.117 0.271 0.000 1.088 238 I CA 1.117 62.551 61.300 0.222 0.000 1.357 238 I CB -0.275 37.832 38.000 0.178 0.000 1.051 238 I HN -0.121 nan 8.210 nan 0.000 0.409 239 V N 0.475 120.529 119.914 0.234 0.000 2.343 239 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 239 V C 2.376 178.509 176.094 0.065 0.000 1.051 239 V CA 1.823 64.228 62.300 0.176 0.000 1.036 239 V CB -0.827 31.092 31.823 0.159 0.000 0.654 239 V HN 0.495 nan 8.190 nan 0.000 0.451 240 Q N 0.245 120.085 119.800 0.067 0.000 2.079 240 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 240 Q C 2.439 178.440 176.000 0.000 0.000 0.974 240 Q CA 1.578 57.395 55.803 0.024 0.000 0.840 240 Q CB -0.552 28.208 28.738 0.036 0.000 0.898 240 Q HN 0.701 nan 8.270 nan 0.000 0.430 241 G N 0.698 109.525 108.800 0.044 0.000 2.418 241 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 241 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 241 G C 1.360 176.223 174.900 -0.061 0.000 1.158 241 G CA 0.767 45.898 45.100 0.052 0.000 0.771 241 G HN 0.460 nan 8.290 nan 0.000 0.545 242 G N 0.560 109.194 108.800 -0.277 0.000 2.421 242 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.216 242 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.216 242 G C 1.607 176.241 174.900 -0.444 0.000 1.171 242 G CA 1.035 45.543 45.100 -0.986 0.000 0.775 242 G HN 0.512 nan 8.290 nan 0.000 0.543 243 E N -0.002 120.058 120.200 -0.234 0.000 2.204 243 E HA -0.044 4.306 4.350 -0.001 0.000 0.194 243 E C 2.344 178.871 176.600 -0.122 0.000 0.989 243 E CA 0.600 56.918 56.400 -0.136 0.000 0.824 243 E CB 0.029 29.683 29.700 -0.078 0.000 0.756 243 E HN 0.547 nan 8.360 nan 0.000 0.477 244 E N 0.411 120.537 120.200 -0.123 0.000 2.008 244 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 244 E C 2.043 178.531 176.600 -0.186 0.000 0.986 244 E CA 0.824 57.155 56.400 -0.115 0.000 0.807 244 E CB 0.133 29.787 29.700 -0.078 0.000 0.766 244 E HN 0.109 nan 8.360 nan 0.000 0.450 245 R N -0.910 119.416 120.500 -0.289 0.000 2.254 245 R HA 0.027 4.366 4.340 -0.001 0.000 0.195 245 R C 0.617 176.389 176.300 -0.879 0.000 0.957 245 R CA 0.498 56.239 56.100 -0.597 0.000 1.024 245 R CB 0.391 30.215 30.300 -0.793 0.000 0.952 245 R HN 0.248 nan 8.270 nan 0.000 0.484 246 Y N -0.552 119.653 120.300 -0.159 0.000 2.738 246 Y HA 0.345 4.894 4.550 -0.001 0.000 0.249 246 Y C 1.023 176.846 175.900 -0.130 0.000 1.153 246 Y CA -0.706 57.321 58.100 -0.122 0.000 1.165 246 Y CB 0.695 39.093 38.460 -0.104 0.000 1.235 246 Y HN -0.028 nan 8.280 nan 0.000 0.559 247 G N 0.000 108.763 108.800 -0.062 0.000 5.446 247 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 247 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 247 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 247 G HN 0.000 nan 8.290 nan 0.000 0.925