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 1a6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.054 176.094 -0.067 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 4.114 125.255 121.223 -0.136 0.000 2.397 2 L HA 0.566 4.907 4.340 0.002 0.000 0.271 2 L C 1.058 177.828 176.870 -0.166 0.000 1.148 2 L CA 0.819 55.437 54.840 -0.371 0.000 0.825 2 L CB 1.565 42.941 42.059 -1.139 0.000 1.117 2 L HN 0.902 nan 8.230 nan 0.000 0.456 3 S N 0.795 116.408 115.700 -0.145 0.000 2.624 3 S HA 0.136 4.608 4.470 0.002 0.000 0.263 3 S C 0.998 175.647 174.600 0.082 0.000 1.287 3 S CA -0.217 57.978 58.200 -0.009 0.000 0.990 3 S CB 0.842 64.030 63.200 -0.020 0.000 0.950 3 S HN 0.636 nan 8.310 nan 0.000 0.561 4 E N 1.398 121.692 120.200 0.156 0.000 2.110 4 E HA -0.038 4.314 4.350 0.002 0.000 0.193 4 E C 1.997 178.691 176.600 0.156 0.000 0.988 4 E CA 1.958 58.486 56.400 0.215 0.000 0.804 4 E CB -1.201 28.582 29.700 0.138 0.000 0.745 4 E HN 0.832 nan 8.360 nan 0.000 0.458 5 G N 0.207 109.050 108.800 0.073 0.000 2.418 5 G HA2 -0.290 3.672 3.960 0.002 0.000 0.217 5 G HA3 -0.290 3.672 3.960 0.002 0.000 0.217 5 G C 1.469 176.384 174.900 0.026 0.000 1.158 5 G CA 0.860 45.985 45.100 0.042 0.000 0.771 5 G HN 0.388 nan 8.290 nan 0.000 0.545 6 E N -0.388 119.789 120.200 -0.039 0.000 2.072 6 E HA -0.128 4.224 4.350 0.002 0.000 0.191 6 E C 2.209 178.759 176.600 -0.082 0.000 0.985 6 E CA 0.814 57.139 56.400 -0.124 0.000 0.801 6 E CB -0.215 29.327 29.700 -0.263 0.000 0.750 6 E HN 0.715 nan 8.360 nan 0.000 0.452 7 W N 1.421 122.742 121.300 0.036 0.000 2.363 7 W HA -0.178 4.487 4.660 0.009 0.000 0.296 7 W C 2.566 179.122 176.519 0.061 0.000 1.212 7 W CA 0.768 58.139 57.345 0.043 0.000 1.260 7 W CB -0.044 29.437 29.460 0.035 0.000 1.131 7 W HN 0.165 nan 8.180 nan 0.000 0.530 8 Q N 0.522 120.486 119.800 0.273 0.000 2.084 8 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 8 Q C 2.104 178.222 176.000 0.197 0.000 0.978 8 Q CA 1.668 57.590 55.803 0.199 0.000 0.844 8 Q CB -0.410 28.403 28.738 0.126 0.000 0.898 8 Q HN 0.361 nan 8.270 nan 0.000 0.426 9 L N -0.560 120.753 121.223 0.151 0.000 2.046 9 L HA -0.188 4.154 4.340 0.002 0.000 0.208 9 L C 2.360 179.374 176.870 0.240 0.000 1.077 9 L CA 0.719 55.654 54.840 0.158 0.000 0.747 9 L CB -0.423 41.684 42.059 0.081 0.000 0.896 9 L HN 0.133 nan 8.230 nan 0.000 0.432 10 V N 0.133 120.185 119.914 0.230 0.000 2.295 10 V HA -0.282 3.840 4.120 0.002 0.000 0.246 10 V C 2.292 178.576 176.094 0.317 0.000 1.049 10 V CA 1.733 64.200 62.300 0.278 0.000 1.024 10 V CB -0.328 31.655 31.823 0.268 0.000 0.648 10 V HN 0.356 nan 8.190 nan 0.000 0.447 11 L N -0.950 120.455 121.223 0.304 0.000 2.313 11 L HA -0.098 4.244 4.340 0.002 0.000 0.214 11 L C 2.463 179.472 176.870 0.233 0.000 1.119 11 L CA 1.150 56.151 54.840 0.268 0.000 0.809 11 L CB -0.691 41.493 42.059 0.209 0.000 0.933 11 L HN 0.453 nan 8.230 nan 0.000 0.449 12 H N -0.307 118.852 119.070 0.147 0.000 2.321 12 H HA -0.178 4.379 4.556 0.002 0.000 0.300 12 H C 2.169 177.532 175.328 0.058 0.000 1.087 12 H CA 2.089 58.193 56.048 0.093 0.000 1.319 12 H CB 0.005 29.819 29.762 0.086 0.000 1.379 12 H HN 0.030 nan 8.280 nan 0.000 0.501 13 V N 0.346 120.318 119.914 0.098 0.000 2.548 13 V HA -0.165 3.957 4.120 0.002 0.000 0.249 13 V C 2.116 178.117 176.094 -0.155 0.000 1.055 13 V CA 1.686 63.957 62.300 -0.047 0.000 1.065 13 V CB -0.557 31.355 31.823 0.150 0.000 0.681 13 V HN 0.694 nan 8.190 nan 0.000 0.462 14 W N 0.523 121.743 121.300 -0.133 0.000 2.363 14 W HA -0.172 4.489 4.660 0.001 0.000 0.296 14 W C 2.253 178.643 176.519 -0.214 0.000 1.212 14 W CA 1.681 58.929 57.345 -0.162 0.000 1.260 14 W CB -0.259 29.162 29.460 -0.066 0.000 1.131 14 W HN 0.410 nan 8.180 nan 0.000 0.530 15 A N 0.712 123.464 122.820 -0.113 0.000 2.019 15 A HA -0.194 4.127 4.320 0.002 0.000 0.219 15 A C 1.938 179.319 177.584 -0.337 0.000 1.164 15 A CA 1.388 53.310 52.037 -0.191 0.000 0.644 15 A CB -0.502 18.422 19.000 -0.127 0.000 0.805 15 A HN 0.092 nan 8.150 nan 0.000 0.449 16 K N -0.202 119.917 120.400 -0.468 0.000 2.103 16 K HA -0.014 4.307 4.320 0.002 0.000 0.204 16 K C 1.913 178.135 176.600 -0.631 0.000 1.052 16 K CA 1.184 57.139 56.287 -0.554 0.000 0.945 16 K CB -0.938 31.063 32.500 -0.831 0.000 0.722 16 K HN 0.358 nan 8.250 nan 0.000 0.443 17 V N 1.942 121.317 119.914 -0.898 0.000 2.343 17 V HA -0.189 3.933 4.120 0.002 0.000 0.247 17 V C 1.925 177.477 176.094 -0.903 0.000 1.051 17 V CA 1.629 63.166 62.300 -1.270 0.000 1.036 17 V CB -0.453 30.315 31.823 -1.758 0.000 0.654 17 V HN 0.366 nan 8.190 nan 0.000 0.451 18 E N 0.019 119.798 120.200 -0.701 0.000 2.472 18 E HA -0.044 4.307 4.350 0.002 0.000 0.200 18 E C 2.059 178.522 176.600 -0.227 0.000 1.046 18 E CA 0.706 56.871 56.400 -0.392 0.000 0.871 18 E CB -0.140 29.406 29.700 -0.257 0.000 0.806 18 E HN 0.617 nan 8.360 nan 0.000 0.533 19 A N 1.198 123.891 122.820 -0.213 0.000 2.167 19 A HA -0.093 4.228 4.320 0.002 0.000 0.214 19 A C 0.910 178.462 177.584 -0.053 0.000 1.151 19 A CA 0.803 52.777 52.037 -0.105 0.000 0.735 19 A CB 0.349 19.301 19.000 -0.080 0.000 0.802 19 A HN 0.087 nan 8.150 nan 0.000 0.467 20 D N -1.313 119.066 120.400 -0.036 0.000 2.978 20 D HA 0.246 4.887 4.640 0.002 0.000 0.268 20 D C 0.687 177.031 176.300 0.073 0.000 1.252 20 D CA -0.199 53.830 54.000 0.049 0.000 0.771 20 D CB 0.060 40.926 40.800 0.111 0.000 1.361 20 D HN -0.127 nan 8.370 nan 0.000 0.558 21 V N 1.192 121.075 119.914 -0.051 0.000 2.287 21 V HA -0.207 3.915 4.120 0.002 0.000 0.248 21 V C 2.624 178.717 176.094 -0.002 0.000 1.053 21 V CA 2.310 64.561 62.300 -0.082 0.000 1.027 21 V CB -0.705 31.072 31.823 -0.078 0.000 0.646 21 V HN 0.541 nan 8.190 nan 0.000 0.447 22 A N 0.435 123.257 122.820 0.003 0.000 1.902 22 A HA -0.084 4.237 4.320 0.002 0.000 0.217 22 A C 2.410 179.987 177.584 -0.012 0.000 1.181 22 A CA 1.962 53.996 52.037 -0.004 0.000 0.623 22 A CB -1.169 17.827 19.000 -0.007 0.000 0.818 22 A HN 0.537 nan 8.150 nan 0.000 0.443 23 G N -1.319 107.476 108.800 -0.007 0.000 2.402 23 G HA2 -0.182 3.780 3.960 0.002 0.000 0.216 23 G HA3 -0.182 3.780 3.960 0.002 0.000 0.216 23 G C 1.368 176.204 174.900 -0.107 0.000 1.162 23 G CA 1.218 46.276 45.100 -0.069 0.000 0.777 23 G HN 0.676 nan 8.290 nan 0.000 0.539 24 H N 0.192 119.196 119.070 -0.110 0.000 2.353 24 H HA 0.038 4.595 4.556 0.002 0.000 0.300 24 H C 2.819 178.082 175.328 -0.109 0.000 1.090 24 H CA 1.314 57.289 56.048 -0.121 0.000 1.327 24 H CB -0.350 29.312 29.762 -0.166 0.000 1.383 24 H HN 0.351 nan 8.280 nan 0.000 0.508 25 G N 0.010 108.824 108.800 0.023 0.000 2.422 25 G HA2 -0.305 3.656 3.960 0.002 0.000 0.218 25 G HA3 -0.305 3.656 3.960 0.002 0.000 0.218 25 G C 1.566 176.407 174.900 -0.098 0.000 1.146 25 G CA 0.777 45.855 45.100 -0.037 0.000 0.769 25 G HN 0.443 nan 8.290 nan 0.000 0.547 26 Q N 0.298 120.038 119.800 -0.100 0.000 2.046 26 Q HA -0.138 4.203 4.340 0.002 0.000 0.200 26 Q C 1.941 177.854 176.000 -0.145 0.000 0.975 26 Q CA 1.716 57.439 55.803 -0.133 0.000 0.836 26 Q CB -0.201 28.474 28.738 -0.104 0.000 0.896 26 Q HN 0.328 nan 8.270 nan 0.000 0.428 27 D N 0.634 120.959 120.400 -0.124 0.000 2.104 27 D HA -0.150 4.491 4.640 0.002 0.000 0.194 27 D C 1.987 178.219 176.300 -0.114 0.000 0.994 27 D CA 1.270 55.200 54.000 -0.116 0.000 0.830 27 D CB -0.233 40.495 40.800 -0.121 0.000 0.959 27 D HN 0.361 nan 8.370 nan 0.000 0.452 28 I N 0.317 120.826 120.570 -0.102 0.000 2.233 28 I HA -0.191 3.980 4.170 0.002 0.000 0.243 28 I C 2.399 178.390 176.117 -0.209 0.000 1.093 28 I CA 0.581 61.824 61.300 -0.094 0.000 1.380 28 I CB -0.096 37.886 38.000 -0.031 0.000 1.067 28 I HN -0.043 nan 8.210 nan 0.000 0.413 29 L N 0.307 121.337 121.223 -0.322 0.000 2.046 29 L HA -0.216 4.126 4.340 0.002 0.000 0.208 29 L C 2.503 178.875 176.870 -0.830 0.000 1.077 29 L CA 1.471 55.902 54.840 -0.682 0.000 0.747 29 L CB -0.455 41.158 42.059 -0.744 0.000 0.896 29 L HN 0.233 nan 8.230 nan 0.000 0.432 30 I N -0.514 119.805 120.570 -0.418 0.000 2.252 30 I HA -0.287 3.884 4.170 0.002 0.000 0.245 30 I C 2.842 178.864 176.117 -0.159 0.000 1.102 30 I CA 1.085 62.255 61.300 -0.218 0.000 1.385 30 I CB -0.299 37.627 38.000 -0.124 0.000 1.064 30 I HN 0.238 nan 8.210 nan 0.000 0.414 31 R N 1.066 121.468 120.500 -0.164 0.000 2.073 31 R HA -0.225 4.117 4.340 0.002 0.000 0.234 31 R C 2.389 178.628 176.300 -0.101 0.000 1.134 31 R CA 1.577 57.598 56.100 -0.131 0.000 0.952 31 R CB -0.341 29.883 30.300 -0.127 0.000 0.850 31 R HN 0.206 nan 8.270 nan 0.000 0.433 32 L N 0.311 121.461 121.223 -0.122 0.000 1.990 32 L HA -0.181 4.160 4.340 0.002 0.000 0.213 32 L C 1.889 178.823 176.870 0.106 0.000 1.072 32 L CA 1.877 56.711 54.840 -0.010 0.000 0.755 32 L CB -0.608 41.391 42.059 -0.100 0.000 0.889 32 L HN 0.144 nan 8.230 nan 0.000 0.432 33 F N 0.019 119.966 119.950 -0.005 0.000 2.234 33 F HA -0.082 4.446 4.527 0.002 0.000 0.299 33 F C 2.374 178.135 175.800 -0.064 0.000 1.087 33 F CA 0.985 58.973 58.000 -0.020 0.000 1.340 33 F CB -1.010 37.960 39.000 -0.050 0.000 1.031 33 F HN 0.139 nan 8.300 nan 0.000 0.500 34 K N -0.336 120.114 120.400 0.082 0.000 2.031 34 K HA -0.054 4.267 4.320 0.002 0.000 0.205 34 K C 2.208 178.729 176.600 -0.132 0.000 1.049 34 K CA 1.483 57.753 56.287 -0.028 0.000 0.939 34 K CB -0.373 32.093 32.500 -0.057 0.000 0.717 34 K HN 0.033 nan 8.250 nan 0.000 0.438 35 S N -0.135 115.439 115.700 -0.209 0.000 2.428 35 S HA -0.037 4.435 4.470 0.002 0.000 0.230 35 S C 0.343 174.433 174.600 -0.850 0.000 1.014 35 S CA 0.686 58.591 58.200 -0.493 0.000 0.957 35 S CB 0.001 62.884 63.200 -0.528 0.000 0.784 35 S HN 0.308 nan 8.310 nan 0.000 0.499 36 H N -0.563 118.388 119.070 -0.198 0.000 2.429 36 H HA 0.238 4.794 4.556 0.001 0.000 0.231 36 H C -2.470 172.788 175.328 -0.117 0.000 1.416 36 H CA -1.518 54.361 56.048 -0.282 0.000 1.443 36 H CB 0.849 30.272 29.762 -0.565 0.000 1.591 36 H HN 0.131 nan 8.280 nan 0.000 0.507 37 P HA -0.201 nan 4.420 nan 0.000 0.221 37 P C 1.807 179.126 177.300 0.031 0.000 1.145 37 P CA 1.108 64.217 63.100 0.015 0.000 0.795 37 P CB 0.401 32.092 31.700 -0.015 0.000 0.775 38 E N -0.068 120.145 120.200 0.022 0.000 2.209 38 E HA -0.201 4.151 4.350 0.002 0.000 0.196 38 E C 1.464 178.097 176.600 0.055 0.000 0.993 38 E CA 2.131 58.561 56.400 0.050 0.000 0.819 38 E CB -1.672 28.074 29.700 0.075 0.000 0.745 38 E HN 0.333 nan 8.360 nan 0.000 0.477 39 T N -0.206 114.355 114.554 0.011 0.000 2.821 39 T HA -0.119 4.233 4.350 0.002 0.000 0.267 39 T C 2.039 176.954 174.700 0.359 0.000 1.046 39 T CA 1.037 63.250 62.100 0.189 0.000 1.139 39 T CB -0.458 68.592 68.868 0.303 0.000 0.871 39 T HN 0.141 nan 8.240 nan 0.000 0.454 40 L N 1.734 123.043 121.223 0.142 0.000 2.042 40 L HA 0.039 4.380 4.340 0.002 0.000 0.210 40 L C 2.505 179.380 176.870 0.008 0.000 1.076 40 L CA 2.013 56.714 54.840 -0.232 0.000 0.749 40 L CB -1.011 40.780 42.059 -0.446 0.000 0.893 40 L HN 0.241 nan 8.230 nan 0.000 0.432 41 E N -0.412 119.824 120.200 0.060 0.000 2.265 41 E HA -0.191 4.160 4.350 0.002 0.000 0.196 41 E C 1.854 178.511 176.600 0.095 0.000 0.996 41 E CA 0.916 57.360 56.400 0.072 0.000 0.832 41 E CB -0.073 29.670 29.700 0.072 0.000 0.756 41 E HN 0.321 nan 8.360 nan 0.000 0.491 42 K N -0.440 120.039 120.400 0.132 0.000 2.439 42 K HA -0.033 4.288 4.320 0.002 0.000 0.197 42 K C -0.261 176.247 176.600 -0.154 0.000 1.041 42 K CA 0.326 56.621 56.287 0.013 0.000 0.970 42 K CB -0.024 32.482 32.500 0.010 0.000 0.773 42 K HN 0.139 nan 8.250 nan 0.000 0.479 43 F N 1.670 121.624 119.950 0.007 0.000 2.293 43 F HA 0.131 4.659 4.527 0.001 0.000 0.370 43 F C 1.028 176.744 175.800 -0.139 0.000 1.090 43 F CA -0.727 57.227 58.000 -0.076 0.000 1.133 43 F CB 1.081 40.101 39.000 0.034 0.000 1.360 43 F HN -0.144 nan 8.300 nan 0.000 0.489 44 D N 1.509 121.903 120.400 -0.010 0.000 2.158 44 D HA -0.184 4.457 4.640 0.002 0.000 0.197 44 D C 2.135 178.382 176.300 -0.089 0.000 0.995 44 D CA 1.423 55.401 54.000 -0.036 0.000 0.846 44 D CB 0.015 40.785 40.800 -0.049 0.000 0.941 44 D HN 0.503 nan 8.370 nan 0.000 0.456 45 R N -0.914 119.420 120.500 -0.276 0.000 2.152 45 R HA -0.079 4.262 4.340 0.002 0.000 0.232 45 R C 1.203 177.243 176.300 -0.433 0.000 1.117 45 R CA 0.889 56.673 56.100 -0.527 0.000 0.981 45 R CB -0.014 29.582 30.300 -1.173 0.000 0.870 45 R HN 0.222 nan 8.270 nan 0.000 0.451 46 F N -0.318 119.663 119.950 0.050 0.000 2.767 46 F HA 0.167 4.695 4.527 0.002 0.000 0.323 46 F C 1.380 177.018 175.800 -0.270 0.000 1.091 46 F CA -0.328 57.573 58.000 -0.165 0.000 1.192 46 F CB 0.141 38.956 39.000 -0.309 0.000 1.056 46 F HN -0.121 nan 8.300 nan 0.000 0.571 47 K N 0.890 121.297 120.400 0.012 0.000 2.442 47 K HA -0.148 4.173 4.320 0.002 0.000 0.198 47 K C 1.591 178.182 176.600 -0.015 0.000 1.042 47 K CA 1.567 57.835 56.287 -0.031 0.000 0.958 47 K CB -0.859 31.650 32.500 0.015 0.000 0.766 47 K HN 0.430 nan 8.250 nan 0.000 0.474 48 H N 1.218 120.293 119.070 0.009 0.000 2.521 48 H HA 0.057 4.615 4.556 0.003 0.000 0.286 48 H C 0.369 175.704 175.328 0.013 0.000 1.034 48 H CA 0.050 56.104 56.048 0.011 0.000 1.278 48 H CB -0.490 29.281 29.762 0.015 0.000 1.386 48 H HN 0.119 nan 8.280 nan 0.000 0.567 49 L N 2.070 123.022 121.223 -0.452 0.000 2.360 49 L HA 0.089 4.430 4.340 0.002 0.000 0.276 49 L C 0.795 177.588 176.870 -0.129 0.000 1.121 49 L CA -0.167 54.495 54.840 -0.298 0.000 0.845 49 L CB 0.831 42.692 42.059 -0.329 0.000 1.143 49 L HN 0.012 nan 8.230 nan 0.000 0.452 50 K N 0.813 121.176 120.400 -0.060 0.000 2.412 50 K HA 0.188 4.509 4.320 0.002 0.000 0.202 50 K C 0.462 177.047 176.600 -0.026 0.000 1.102 50 K CA 0.249 56.516 56.287 -0.033 0.000 1.027 50 K CB 0.895 33.390 32.500 -0.008 0.000 0.931 50 K HN 0.750 nan 8.250 nan 0.000 0.557 51 T N -2.990 111.549 114.554 -0.025 0.000 2.896 51 T HA 0.311 4.662 4.350 0.002 0.000 0.297 51 T C 0.931 175.619 174.700 -0.020 0.000 1.108 51 T CA -0.733 61.356 62.100 -0.019 0.000 1.004 51 T CB 2.650 71.510 68.868 -0.012 0.000 1.159 51 T HN 0.012 nan 8.240 nan 0.000 0.499 52 E N 0.776 120.965 120.200 -0.019 0.000 2.077 52 E HA -0.111 4.240 4.350 0.002 0.000 0.193 52 E C 2.222 178.809 176.600 -0.022 0.000 0.989 52 E CA 1.407 57.794 56.400 -0.021 0.000 0.800 52 E CB -0.503 29.182 29.700 -0.026 0.000 0.746 52 E HN 0.781 nan 8.360 nan 0.000 0.452 53 A N 1.032 123.841 122.820 -0.018 0.000 1.902 53 A HA -0.243 4.079 4.320 0.002 0.000 0.217 53 A C 1.928 179.506 177.584 -0.010 0.000 1.181 53 A CA 1.751 53.780 52.037 -0.015 0.000 0.623 53 A CB -0.538 18.456 19.000 -0.010 0.000 0.818 53 A HN 0.353 nan 8.150 nan 0.000 0.443 54 E N -0.624 119.572 120.200 -0.008 0.000 2.077 54 E HA -0.196 4.156 4.350 0.002 0.000 0.193 54 E C 2.103 178.695 176.600 -0.014 0.000 0.989 54 E CA 1.552 57.952 56.400 -0.000 0.000 0.800 54 E CB -0.295 29.404 29.700 -0.001 0.000 0.746 54 E HN 0.683 nan 8.360 nan 0.000 0.452 55 M N 0.640 120.221 119.600 -0.032 0.000 2.117 55 M HA -0.171 4.311 4.480 0.002 0.000 0.262 55 M C 2.096 178.367 176.300 -0.047 0.000 1.065 55 M CA 1.329 56.602 55.300 -0.044 0.000 1.114 55 M CB -0.152 32.435 32.600 -0.020 0.000 1.361 55 M HN -0.086 nan 8.290 nan 0.000 0.408 56 K N 0.263 120.640 120.400 -0.038 0.000 2.211 56 K HA -0.032 4.289 4.320 0.002 0.000 0.203 56 K C 1.849 178.433 176.600 -0.025 0.000 1.050 56 K CA 1.429 57.692 56.287 -0.041 0.000 0.945 56 K CB -0.254 32.224 32.500 -0.037 0.000 0.732 56 K HN 0.330 nan 8.250 nan 0.000 0.451 57 A N 1.064 123.879 122.820 -0.009 0.000 2.218 57 A HA -0.000 4.321 4.320 0.002 0.000 0.209 57 A C 1.104 178.703 177.584 0.025 0.000 1.168 57 A CA 0.095 52.137 52.037 0.008 0.000 0.804 57 A CB 0.086 19.096 19.000 0.016 0.000 0.834 57 A HN 0.123 nan 8.150 nan 0.000 0.482 58 S N -0.017 115.698 115.700 0.024 0.000 2.416 58 S HA 0.259 4.730 4.470 0.002 0.000 0.287 58 S C 0.889 175.521 174.600 0.053 0.000 1.139 58 S CA -0.266 57.971 58.200 0.062 0.000 1.058 58 S CB 0.829 64.072 63.200 0.072 0.000 0.967 58 S HN 0.430 nan 8.310 nan 0.000 0.495 59 E N 3.871 124.114 120.200 0.072 0.000 2.150 59 E HA -0.113 4.239 4.350 0.002 0.000 0.193 59 E C 1.274 177.937 176.600 0.104 0.000 0.985 59 E CA 1.572 58.012 56.400 0.066 0.000 0.814 59 E CB -0.121 29.615 29.700 0.060 0.000 0.752 59 E HN 0.818 nan 8.360 nan 0.000 0.466 60 D N -0.532 119.969 120.400 0.168 0.000 2.144 60 D HA -0.147 4.495 4.640 0.002 0.000 0.199 60 D C 1.963 178.464 176.300 0.335 0.000 0.984 60 D CA 0.917 55.079 54.000 0.270 0.000 0.834 60 D CB -0.133 40.865 40.800 0.331 0.000 0.955 60 D HN 0.293 nan 8.370 nan 0.000 0.465 61 L N 0.273 121.583 121.223 0.144 0.000 2.046 61 L HA -0.161 4.181 4.340 0.002 0.000 0.208 61 L C 2.290 179.086 176.870 -0.123 0.000 1.077 61 L CA 1.500 56.151 54.840 -0.314 0.000 0.747 61 L CB -0.272 41.515 42.059 -0.453 0.000 0.896 61 L HN -0.048 nan 8.230 nan 0.000 0.432 62 K N 0.005 120.381 120.400 -0.040 0.000 2.057 62 K HA -0.289 4.032 4.320 0.002 0.000 0.207 62 K C 2.268 178.882 176.600 0.024 0.000 1.049 62 K CA 1.907 58.181 56.287 -0.022 0.000 0.931 62 K CB -0.074 32.420 32.500 -0.009 0.000 0.714 62 K HN 0.219 nan 8.250 nan 0.000 0.440 63 K N -0.400 120.049 120.400 0.082 0.000 2.026 63 K HA -0.244 4.077 4.320 0.002 0.000 0.208 63 K C 2.160 178.845 176.600 0.141 0.000 1.048 63 K CA 1.938 58.291 56.287 0.111 0.000 0.929 63 K CB -0.249 32.336 32.500 0.141 0.000 0.713 63 K HN 0.245 nan 8.250 nan 0.000 0.439 64 H N -0.538 118.608 119.070 0.126 0.000 2.423 64 H HA 0.018 4.575 4.556 0.002 0.000 0.297 64 H C 1.776 177.151 175.328 0.078 0.000 1.075 64 H CA 1.913 58.058 56.048 0.162 0.000 1.342 64 H CB -0.437 29.521 29.762 0.328 0.000 1.395 64 H HN 0.377 nan 8.280 nan 0.000 0.530 65 G N -0.347 108.420 108.800 -0.055 0.000 2.422 65 G HA2 -0.220 3.741 3.960 0.002 0.000 0.218 65 G HA3 -0.220 3.741 3.960 0.002 0.000 0.218 65 G C 1.829 176.681 174.900 -0.078 0.000 1.146 65 G CA 1.077 46.112 45.100 -0.108 0.000 0.769 65 G HN 0.377 nan 8.290 nan 0.000 0.547 66 V N 0.875 120.766 119.914 -0.037 0.000 2.343 66 V HA -0.180 3.941 4.120 0.002 0.000 0.247 66 V C 3.147 179.229 176.094 -0.019 0.000 1.051 66 V CA 2.323 64.615 62.300 -0.014 0.000 1.036 66 V CB -0.882 30.947 31.823 0.010 0.000 0.654 66 V HN 0.380 nan 8.190 nan 0.000 0.451 67 T N 0.081 114.608 114.554 -0.044 0.000 2.684 67 T HA -0.193 4.158 4.350 0.002 0.000 0.267 67 T C 1.946 176.602 174.700 -0.073 0.000 1.036 67 T CA 1.822 63.898 62.100 -0.041 0.000 1.148 67 T CB -0.275 68.581 68.868 -0.021 0.000 0.863 67 T HN 0.281 nan 8.240 nan 0.000 0.436 68 V N 1.458 121.266 119.914 -0.176 0.000 2.295 68 V HA -0.118 4.003 4.120 0.002 0.000 0.246 68 V C 2.476 178.562 176.094 -0.012 0.000 1.049 68 V CA 1.570 63.812 62.300 -0.097 0.000 1.024 68 V CB -0.630 31.124 31.823 -0.114 0.000 0.648 68 V HN 0.451 nan 8.190 nan 0.000 0.447 69 L N -0.610 120.631 121.223 0.030 0.000 2.217 69 L HA -0.105 4.237 4.340 0.002 0.000 0.211 69 L C 2.561 179.544 176.870 0.188 0.000 1.107 69 L CA 1.427 56.365 54.840 0.163 0.000 0.783 69 L CB -0.906 41.247 42.059 0.157 0.000 0.919 69 L HN 0.365 nan 8.230 nan 0.000 0.442 70 T N 0.174 114.784 114.554 0.093 0.000 2.777 70 T HA -0.137 4.214 4.350 0.002 0.000 0.266 70 T C 2.076 176.805 174.700 0.047 0.000 1.040 70 T CA 1.349 63.499 62.100 0.084 0.000 1.141 70 T CB -0.129 68.770 68.868 0.051 0.000 0.868 70 T HN 0.434 nan 8.240 nan 0.000 0.444 71 A N 1.324 124.155 122.820 0.017 0.000 1.877 71 A HA -0.022 4.299 4.320 0.002 0.000 0.216 71 A C 2.241 179.773 177.584 -0.087 0.000 1.186 71 A CA 1.335 53.363 52.037 -0.015 0.000 0.620 71 A CB -0.848 18.153 19.000 0.001 0.000 0.822 71 A HN 0.402 nan 8.150 nan 0.000 0.443 72 L N 0.162 121.306 121.223 -0.131 0.000 2.046 72 L HA -0.008 4.333 4.340 0.002 0.000 0.208 72 L C 2.392 179.003 176.870 -0.431 0.000 1.077 72 L CA 2.301 56.951 54.840 -0.316 0.000 0.747 72 L CB -1.108 40.748 42.059 -0.339 0.000 0.896 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 G N -1.016 107.613 108.800 -0.285 0.000 2.440 73 G HA2 -0.278 3.683 3.960 0.002 0.000 0.218 73 G HA3 -0.278 3.683 3.960 0.002 0.000 0.218 73 G C 1.608 176.375 174.900 -0.222 0.000 1.154 73 G CA 0.844 45.735 45.100 -0.349 0.000 0.767 73 G HN 0.635 nan 8.290 nan 0.000 0.552 74 A N 0.543 123.302 122.820 -0.101 0.000 1.933 74 A HA 0.057 4.379 4.320 0.002 0.000 0.218 74 A C 2.400 179.931 177.584 -0.089 0.000 1.175 74 A CA 1.276 53.273 52.037 -0.067 0.000 0.628 74 A CB -0.320 18.665 19.000 -0.025 0.000 0.814 74 A HN 0.390 nan 8.150 nan 0.000 0.444 75 I N -0.389 120.110 120.570 -0.120 0.000 2.163 75 I HA -0.253 3.918 4.170 0.002 0.000 0.240 75 I C 2.368 178.434 176.117 -0.084 0.000 1.081 75 I CA 1.150 62.406 61.300 -0.074 0.000 1.353 75 I CB -0.310 37.613 38.000 -0.128 0.000 1.054 75 I HN 0.286 nan 8.210 nan 0.000 0.407 76 L N 0.354 121.447 121.223 -0.216 0.000 2.079 76 L HA -0.232 4.110 4.340 0.002 0.000 0.210 76 L C 2.329 179.061 176.870 -0.230 0.000 1.081 76 L CA 1.525 56.252 54.840 -0.189 0.000 0.752 76 L CB -0.582 41.247 42.059 -0.384 0.000 0.896 76 L HN 0.183 nan 8.230 nan 0.000 0.433 77 K N -0.312 119.963 120.400 -0.208 0.000 2.442 77 K HA -0.085 4.237 4.320 0.002 0.000 0.198 77 K C 1.692 178.165 176.600 -0.212 0.000 1.042 77 K CA 0.483 56.666 56.287 -0.174 0.000 0.958 77 K CB 0.120 32.562 32.500 -0.097 0.000 0.766 77 K HN 0.096 nan 8.250 nan 0.000 0.474 78 K N 0.874 121.152 120.400 -0.202 0.000 2.459 78 K HA 0.013 4.335 4.320 0.002 0.000 0.193 78 K C -0.070 176.321 176.600 -0.349 0.000 1.030 78 K CA 0.347 56.527 56.287 -0.178 0.000 1.026 78 K CB 0.119 32.593 32.500 -0.042 0.000 0.809 78 K HN 0.069 nan 8.250 nan 0.000 0.504 79 K N 0.091 120.028 120.400 -0.772 0.000 3.278 79 K HA -0.262 4.060 4.320 0.002 0.000 0.270 79 K C 0.719 176.771 176.600 -0.912 0.000 0.955 79 K CA 0.260 55.494 56.287 -1.755 0.000 0.723 79 K CB -1.867 29.747 32.500 -1.476 0.000 1.382 79 K HN 0.503 nan 8.250 nan 0.000 0.461 80 G N -0.097 108.396 108.800 -0.511 0.000 2.336 80 G HA2 -0.317 3.645 3.960 0.002 0.000 0.233 80 G HA3 -0.317 3.645 3.960 0.002 0.000 0.233 80 G C 0.002 174.440 174.900 -0.771 0.000 1.053 80 G CA 0.220 45.033 45.100 -0.479 0.000 0.625 80 G HN 0.598 nan 8.290 nan 0.000 0.511 81 H N 1.847 120.693 119.070 -0.375 0.000 2.768 81 H HA 0.219 4.777 4.556 0.003 0.000 0.219 81 H C 1.198 176.445 175.328 -0.134 0.000 1.898 81 H CA 0.811 56.720 56.048 -0.233 0.000 1.313 81 H CB -0.791 28.876 29.762 -0.158 0.000 1.701 81 H HN 0.864 nan 8.280 nan 0.000 0.534 82 H N -0.742 118.347 119.070 0.032 0.000 2.486 82 H HA 0.136 4.693 4.556 0.001 0.000 0.284 82 H C 0.324 175.672 175.328 0.033 0.000 1.103 82 H CA -0.270 55.794 56.048 0.026 0.000 1.089 82 H CB 0.496 30.273 29.762 0.025 0.000 1.603 82 H HN 0.190 nan 8.280 nan 0.000 0.557 83 E N 2.236 122.572 120.200 0.226 0.000 2.070 83 E HA -0.179 4.173 4.350 0.002 0.000 0.197 83 E C 2.424 179.087 176.600 0.106 0.000 1.004 83 E CA 1.680 58.177 56.400 0.161 0.000 0.805 83 E CB -0.216 29.540 29.700 0.094 0.000 0.744 83 E HN 0.613 nan 8.360 nan 0.000 0.451 84 A N 0.774 123.646 122.820 0.086 0.000 1.969 84 A HA -0.175 4.147 4.320 0.002 0.000 0.218 84 A C 1.879 179.497 177.584 0.056 0.000 1.169 84 A CA 1.538 53.610 52.037 0.058 0.000 0.635 84 A CB -0.359 18.668 19.000 0.044 0.000 0.810 84 A HN 0.128 nan 8.150 nan 0.000 0.445 85 E N 0.016 120.257 120.200 0.069 0.000 2.158 85 E HA 0.016 4.367 4.350 0.002 0.000 0.191 85 E C 1.823 178.449 176.600 0.043 0.000 0.982 85 E CA 0.601 57.032 56.400 0.051 0.000 0.823 85 E CB -0.223 29.507 29.700 0.049 0.000 0.766 85 E HN 0.619 nan 8.360 nan 0.000 0.468 86 L N 0.249 121.496 121.223 0.039 0.000 2.179 86 L HA -0.034 4.307 4.340 0.002 0.000 0.208 86 L C 2.258 179.141 176.870 0.022 0.000 1.096 86 L CA 0.702 55.548 54.840 0.011 0.000 0.779 86 L CB -0.270 41.763 42.059 -0.043 0.000 0.922 86 L HN 0.074 nan 8.230 nan 0.000 0.443 87 K N 0.461 120.880 120.400 0.031 0.000 2.015 87 K HA -0.199 4.123 4.320 0.002 0.000 0.216 87 K C -0.446 176.168 176.600 0.024 0.000 1.052 87 K CA 2.169 58.471 56.287 0.025 0.000 0.937 87 K CB -0.836 31.679 32.500 0.025 0.000 0.719 87 K HN 0.225 nan 8.250 nan 0.000 0.446 88 P HA -0.160 nan 4.420 nan 0.000 0.217 88 P C 1.465 178.808 177.300 0.073 0.000 1.151 88 P CA 1.026 64.151 63.100 0.042 0.000 0.828 88 P CB 0.018 31.749 31.700 0.051 0.000 0.788 89 L N 0.317 121.590 121.223 0.083 0.000 2.017 89 L HA -0.077 4.265 4.340 0.002 0.000 0.208 89 L C 2.551 179.498 176.870 0.127 0.000 1.073 89 L CA 2.184 57.091 54.840 0.112 0.000 0.745 89 L CB -1.494 40.590 42.059 0.043 0.000 0.894 89 L HN -0.098 nan 8.230 nan 0.000 0.432 90 A N -1.419 121.441 122.820 0.067 0.000 1.902 90 A HA -0.214 4.107 4.320 0.002 0.000 0.217 90 A C 2.210 179.781 177.584 -0.021 0.000 1.181 90 A CA 1.559 53.656 52.037 0.099 0.000 0.623 90 A CB -0.559 18.485 19.000 0.074 0.000 0.818 90 A HN 0.591 nan 8.150 nan 0.000 0.443 91 Q N 0.203 119.974 119.800 -0.049 0.000 2.050 91 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 91 Q C 2.638 178.520 176.000 -0.197 0.000 0.980 91 Q CA 2.092 57.808 55.803 -0.146 0.000 0.840 91 Q CB -0.524 28.161 28.738 -0.089 0.000 0.898 91 Q HN 0.838 nan 8.270 nan 0.000 0.424 92 S N -0.476 115.174 115.700 -0.082 0.000 2.383 92 S HA -0.161 4.310 4.470 0.002 0.000 0.227 92 S C 1.688 176.076 174.600 -0.352 0.000 1.026 92 S CA 1.288 59.348 58.200 -0.233 0.000 0.981 92 S CB -0.449 62.689 63.200 -0.105 0.000 0.818 92 S HN 0.391 nan 8.310 nan 0.000 0.472 93 H N 1.794 120.797 119.070 -0.113 0.000 2.395 93 H HA 0.405 4.962 4.556 0.003 0.000 0.299 93 H C 2.466 177.653 175.328 -0.235 0.000 1.070 93 H CA 1.146 57.213 56.048 0.032 0.000 1.356 93 H CB -0.599 29.303 29.762 0.233 0.000 1.401 93 H HN 0.576 nan 8.280 nan 0.000 0.524 94 A N -0.106 122.392 122.820 -0.536 0.000 1.872 94 A HA -0.132 4.189 4.320 0.002 0.000 0.214 94 A C 2.427 179.330 177.584 -1.135 0.000 1.187 94 A CA 2.059 53.373 52.037 -1.205 0.000 0.614 94 A CB -0.777 17.230 19.000 -1.656 0.000 0.826 94 A HN 0.550 nan 8.150 nan 0.000 0.442 95 T N -3.313 110.712 114.554 -0.882 0.000 3.040 95 T HA 0.132 4.484 4.350 0.002 0.000 0.252 95 T C 1.715 176.215 174.700 -0.333 0.000 1.064 95 T CA 1.288 62.998 62.100 -0.650 0.000 1.110 95 T CB 0.097 68.697 68.868 -0.446 0.000 0.921 95 T HN 0.439 nan 8.240 nan 0.000 0.480 96 K N -0.344 119.816 120.400 -0.399 0.000 2.266 96 K HA 0.117 4.438 4.320 0.002 0.000 0.209 96 K C 2.234 178.649 176.600 -0.307 0.000 1.065 96 K CA 0.162 56.224 56.287 -0.376 0.000 0.946 96 K CB 0.147 32.319 32.500 -0.547 0.000 1.069 96 K HN 0.258 nan 8.250 nan 0.000 0.472 97 H N 1.288 120.224 119.070 -0.225 0.000 2.512 97 H HA 0.166 4.723 4.556 0.002 0.000 0.279 97 H C -0.154 175.069 175.328 -0.175 0.000 0.999 97 H CA 0.707 56.606 56.048 -0.248 0.000 1.283 97 H CB 0.145 29.657 29.762 -0.415 0.000 1.421 97 H HN 0.169 nan 8.280 nan 0.000 0.554 98 K N 0.722 121.081 120.400 -0.068 0.000 3.585 98 K HA -0.116 4.205 4.320 0.002 0.000 0.275 98 K C -0.976 175.615 176.600 -0.015 0.000 1.026 98 K CA 0.093 56.359 56.287 -0.035 0.000 0.800 98 K CB -1.213 31.286 32.500 -0.001 0.000 1.401 98 K HN 0.139 nan 8.250 nan 0.000 0.453 99 I N 1.314 121.913 120.570 0.048 0.000 2.306 99 I HA 0.222 4.394 4.170 0.002 0.000 0.288 99 I C -1.972 174.168 176.117 0.037 0.000 1.036 99 I CA -2.841 58.491 61.300 0.053 0.000 1.221 99 I CB 0.447 38.600 38.000 0.254 0.000 1.385 99 I HN -0.036 nan 8.210 nan 0.000 0.472 100 P HA 0.127 nan 4.420 nan 0.000 0.268 100 P C 1.430 178.602 177.300 -0.213 0.000 1.208 100 P CA -0.239 62.724 63.100 -0.229 0.000 0.777 100 P CB 1.044 32.449 31.700 -0.491 0.000 0.875 101 I N 1.719 122.124 120.570 -0.275 0.000 2.248 101 I HA -0.248 3.923 4.170 0.002 0.000 0.248 101 I C 2.014 177.987 176.117 -0.241 0.000 1.107 101 I CA 1.885 62.980 61.300 -0.340 0.000 1.373 101 I CB -1.101 36.674 38.000 -0.374 0.000 1.055 101 I HN 0.474 nan 8.210 nan 0.000 0.418 102 K N 0.797 121.053 120.400 -0.240 0.000 2.152 102 K HA -0.211 4.110 4.320 0.002 0.000 0.206 102 K C 2.043 178.284 176.600 -0.598 0.000 1.048 102 K CA 1.508 57.565 56.287 -0.384 0.000 0.933 102 K CB -0.309 32.009 32.500 -0.304 0.000 0.721 102 K HN 0.177 nan 8.250 nan 0.000 0.447 103 Y N 0.518 120.535 120.300 -0.472 0.000 2.352 103 Y HA -0.035 4.516 4.550 0.001 0.000 0.292 103 Y C 1.769 177.617 175.900 -0.086 0.000 1.136 103 Y CA 0.543 58.492 58.100 -0.251 0.000 1.227 103 Y CB -0.481 38.020 38.460 0.070 0.000 0.991 103 Y HN 0.001 nan 8.280 nan 0.000 0.545 104 L N -0.309 120.957 121.223 0.071 0.000 2.093 104 L HA -0.186 4.155 4.340 0.002 0.000 0.208 104 L C 2.441 179.350 176.870 0.065 0.000 1.085 104 L CA 1.637 56.542 54.840 0.109 0.000 0.755 104 L CB -0.501 41.600 42.059 0.070 0.000 0.904 104 L HN 0.195 nan 8.230 nan 0.000 0.435 105 E N 0.400 120.556 120.200 -0.074 0.000 2.077 105 E HA -0.216 4.135 4.350 0.002 0.000 0.193 105 E C 2.212 178.850 176.600 0.064 0.000 0.989 105 E CA 1.258 57.632 56.400 -0.042 0.000 0.800 105 E CB 0.023 29.638 29.700 -0.141 0.000 0.746 105 E HN 0.315 nan 8.360 nan 0.000 0.452 106 F N 0.979 120.900 119.950 -0.049 0.000 2.102 106 F HA -0.126 4.400 4.527 -0.002 0.000 0.298 106 F C 2.387 178.181 175.800 -0.010 0.000 1.105 106 F CA 0.694 58.585 58.000 -0.181 0.000 1.239 106 F CB -0.815 37.884 39.000 -0.502 0.000 0.991 106 F HN 0.110 nan 8.300 nan 0.000 0.474 107 I N -0.880 119.830 120.570 0.233 0.000 2.394 107 I HA -0.254 3.918 4.170 0.002 0.000 0.251 107 I C 2.214 178.418 176.117 0.145 0.000 1.136 107 I CA 0.878 62.283 61.300 0.176 0.000 1.425 107 I CB -0.197 37.909 38.000 0.176 0.000 1.079 107 I HN 0.005 nan 8.210 nan 0.000 0.425 108 S N 0.649 116.437 115.700 0.147 0.000 2.368 108 S HA -0.215 4.256 4.470 0.002 0.000 0.225 108 S C 1.684 176.378 174.600 0.156 0.000 1.030 108 S CA 1.508 59.789 58.200 0.135 0.000 0.999 108 S CB -0.277 63.003 63.200 0.134 0.000 0.844 108 S HN 0.535 nan 8.310 nan 0.000 0.459 109 E N 1.456 121.760 120.200 0.174 0.000 2.077 109 E HA -0.106 4.246 4.350 0.002 0.000 0.193 109 E C 2.373 179.085 176.600 0.186 0.000 0.989 109 E CA 1.045 57.557 56.400 0.187 0.000 0.800 109 E CB -0.284 29.539 29.700 0.206 0.000 0.746 109 E HN 0.516 nan 8.360 nan 0.000 0.452 110 A N 1.198 124.112 122.820 0.157 0.000 1.902 110 A HA -0.183 4.139 4.320 0.002 0.000 0.217 110 A C 2.196 179.863 177.584 0.137 0.000 1.181 110 A CA 1.140 53.246 52.037 0.116 0.000 0.623 110 A CB -0.610 18.428 19.000 0.063 0.000 0.818 110 A HN 0.136 nan 8.150 nan 0.000 0.443 111 I N -0.381 120.270 120.570 0.135 0.000 2.142 111 I HA -0.281 3.891 4.170 0.002 0.000 0.240 111 I C 2.332 178.540 176.117 0.151 0.000 1.078 111 I CA 1.538 62.922 61.300 0.139 0.000 1.343 111 I CB -0.354 37.736 38.000 0.150 0.000 1.046 111 I HN 0.300 nan 8.210 nan 0.000 0.405 112 I N -0.266 120.429 120.570 0.208 0.000 2.208 112 I HA -0.359 3.812 4.170 0.002 0.000 0.245 112 I C 2.724 179.012 176.117 0.286 0.000 1.097 112 I CA 1.431 62.908 61.300 0.296 0.000 1.363 112 I CB -0.686 37.515 38.000 0.334 0.000 1.051 112 I HN 0.373 nan 8.210 nan 0.000 0.413 113 H N 0.803 119.961 119.070 0.148 0.000 2.321 113 H HA -0.131 4.425 4.556 0.000 0.000 0.300 113 H C 2.323 177.706 175.328 0.092 0.000 1.087 113 H CA 2.053 58.173 56.048 0.120 0.000 1.319 113 H CB 0.114 29.918 29.762 0.070 0.000 1.379 113 H HN 0.122 nan 8.280 nan 0.000 0.501 114 V N 1.414 121.441 119.914 0.188 0.000 2.427 114 V HA -0.238 3.884 4.120 0.002 0.000 0.248 114 V C 3.008 179.066 176.094 -0.059 0.000 1.051 114 V CA 1.289 63.621 62.300 0.053 0.000 1.048 114 V CB -0.561 31.287 31.823 0.042 0.000 0.666 114 V HN 0.316 nan 8.190 nan 0.000 0.456 115 L N -0.544 120.620 121.223 -0.098 0.000 2.083 115 L HA -0.222 4.120 4.340 0.002 0.000 0.209 115 L C 2.556 179.252 176.870 -0.290 0.000 1.083 115 L CA 2.061 56.721 54.840 -0.301 0.000 0.752 115 L CB -0.732 40.800 42.059 -0.879 0.000 0.899 115 L HN 0.457 nan 8.230 nan 0.000 0.433 116 H N -0.939 118.042 119.070 -0.149 0.000 2.357 116 H HA -0.166 4.394 4.556 0.006 0.000 0.301 116 H C 2.551 177.842 175.328 -0.062 0.000 1.082 116 H CA 1.762 57.873 56.048 0.105 0.000 1.342 116 H CB 0.148 30.005 29.762 0.159 0.000 1.389 116 H HN 0.151 nan 8.280 nan 0.000 0.511 117 S N -0.246 115.396 115.700 -0.097 0.000 2.368 117 S HA -0.123 4.349 4.470 0.002 0.000 0.225 117 S C 2.092 176.533 174.600 -0.266 0.000 1.030 117 S CA 1.262 59.363 58.200 -0.166 0.000 0.999 117 S CB -0.088 63.038 63.200 -0.124 0.000 0.844 117 S HN 0.479 nan 8.310 nan 0.000 0.459 118 R N -0.616 119.653 120.500 -0.385 0.000 2.161 118 R HA 0.108 4.449 4.340 0.002 0.000 0.213 118 R C 0.268 176.083 176.300 -0.809 0.000 1.055 118 R CA 0.765 56.467 56.100 -0.662 0.000 0.996 118 R CB -0.102 29.689 30.300 -0.850 0.000 0.901 118 R HN 0.543 nan 8.270 nan 0.000 0.456 119 H N -0.297 118.709 119.070 -0.107 0.000 2.779 119 H HA 0.193 4.750 4.556 0.002 0.000 0.230 119 H C -1.902 173.414 175.328 -0.020 0.000 1.365 119 H CA -1.695 54.317 56.048 -0.059 0.000 1.086 119 H CB 0.840 30.567 29.762 -0.057 0.000 2.038 119 H HN 0.049 nan 8.280 nan 0.000 0.558 120 P HA -0.127 nan 4.420 nan 0.000 0.216 120 P C 1.784 179.106 177.300 0.037 0.000 1.150 120 P CA 1.389 64.425 63.100 -0.107 0.000 0.837 120 P CB -0.059 31.506 31.700 -0.226 0.000 0.786 121 G N -0.297 108.537 108.800 0.057 0.000 2.509 121 G HA2 -0.145 3.817 3.960 0.002 0.000 0.218 121 G HA3 -0.145 3.817 3.960 0.002 0.000 0.218 121 G C 1.008 175.985 174.900 0.129 0.000 1.124 121 G CA 0.512 45.658 45.100 0.076 0.000 0.776 121 G HN 0.248 nan 8.290 nan 0.000 0.547 122 D N -1.071 119.446 120.400 0.195 0.000 2.479 122 D HA 0.160 4.801 4.640 0.002 0.000 0.218 122 D C -0.594 175.933 176.300 0.378 0.000 1.177 122 D CA -0.314 53.848 54.000 0.271 0.000 0.830 122 D CB 0.588 41.549 40.800 0.268 0.000 1.014 122 D HN 0.239 nan 8.370 nan 0.000 0.503 123 F N 1.135 121.145 119.950 0.100 0.000 2.556 123 F HA 0.325 4.855 4.527 0.005 0.000 0.384 123 F C 0.746 176.615 175.800 0.116 0.000 1.493 123 F CA -0.697 57.373 58.000 0.116 0.000 1.119 123 F CB 0.544 39.627 39.000 0.138 0.000 1.280 123 F HN -0.202 nan 8.300 nan 0.000 0.525 124 G N 0.372 109.195 108.800 0.039 0.000 2.570 124 G HA2 0.356 4.317 3.960 0.002 0.000 0.276 124 G HA3 0.356 4.317 3.960 0.002 0.000 0.276 124 G C 1.117 175.934 174.900 -0.138 0.000 1.346 124 G CA 0.029 45.120 45.100 -0.014 0.000 1.034 124 G HN 0.450 nan 8.290 nan 0.000 0.512 125 A N -0.697 122.069 122.820 -0.089 0.000 1.933 125 A HA -0.076 4.245 4.320 0.002 0.000 0.218 125 A C 2.014 179.512 177.584 -0.144 0.000 1.175 125 A CA 2.241 54.204 52.037 -0.123 0.000 0.628 125 A CB -0.481 18.477 19.000 -0.069 0.000 0.814 125 A HN 0.541 nan 8.150 nan 0.000 0.444 126 D N 0.177 120.514 120.400 -0.105 0.000 2.117 126 D HA -0.082 4.560 4.640 0.002 0.000 0.197 126 D C 2.198 178.425 176.300 -0.121 0.000 0.987 126 D CA 1.659 55.603 54.000 -0.093 0.000 0.829 126 D CB -0.464 40.302 40.800 -0.057 0.000 0.961 126 D HN 0.443 nan 8.370 nan 0.000 0.460 127 A N 0.612 123.343 122.820 -0.148 0.000 1.968 127 A HA -0.183 4.138 4.320 0.002 0.000 0.217 127 A C 2.118 179.470 177.584 -0.387 0.000 1.169 127 A CA 1.369 53.317 52.037 -0.149 0.000 0.638 127 A CB -0.554 18.439 19.000 -0.012 0.000 0.812 127 A HN 0.212 nan 8.150 nan 0.000 0.446 128 Q N -0.450 118.918 119.800 -0.720 0.000 2.084 128 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 128 Q C 2.057 177.909 176.000 -0.246 0.000 0.978 128 Q CA 1.632 56.986 55.803 -0.750 0.000 0.844 128 Q CB -0.473 27.897 28.738 -0.614 0.000 0.898 128 Q HN 0.586 nan 8.270 nan 0.000 0.426 129 G N 0.204 108.893 108.800 -0.184 0.000 2.418 129 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 129 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 129 G C 1.440 176.286 174.900 -0.090 0.000 1.158 129 G CA 0.867 45.905 45.100 -0.105 0.000 0.771 129 G HN 0.489 nan 8.290 nan 0.000 0.545 130 A N 0.275 123.036 122.820 -0.097 0.000 1.898 130 A HA 0.028 4.350 4.320 0.002 0.000 0.216 130 A C 2.313 179.854 177.584 -0.072 0.000 1.181 130 A CA 2.198 54.171 52.037 -0.108 0.000 0.620 130 A CB -0.357 18.590 19.000 -0.089 0.000 0.819 130 A HN 0.387 nan 8.150 nan 0.000 0.442 131 M N 0.496 120.121 119.600 0.041 0.000 2.159 131 M HA -0.117 4.365 4.480 0.002 0.000 0.263 131 M C 1.681 178.035 176.300 0.091 0.000 1.063 131 M CA 2.130 57.516 55.300 0.144 0.000 1.110 131 M CB -0.821 32.025 32.600 0.409 0.000 1.374 131 M HN 0.503 nan 8.290 nan 0.000 0.411 132 N N 0.092 118.830 118.700 0.063 0.000 2.069 132 N HA -0.231 4.510 4.740 0.002 0.000 0.191 132 N C 1.718 177.234 175.510 0.010 0.000 1.031 132 N CA 1.908 54.987 53.050 0.047 0.000 0.852 132 N CB -0.214 38.288 38.487 0.025 0.000 1.018 132 N HN 0.478 nan 8.380 nan 0.000 0.423 133 K N -0.464 119.908 120.400 -0.046 0.000 2.057 133 K HA -0.058 4.263 4.320 0.002 0.000 0.207 133 K C 1.870 178.416 176.600 -0.089 0.000 1.049 133 K CA 1.246 57.481 56.287 -0.086 0.000 0.931 133 K CB -0.270 32.135 32.500 -0.158 0.000 0.714 133 K HN 0.279 nan 8.250 nan 0.000 0.440 134 A N 0.948 123.695 122.820 -0.122 0.000 1.902 134 A HA -0.118 4.204 4.320 0.002 0.000 0.217 134 A C 2.034 179.674 177.584 0.093 0.000 1.181 134 A CA 1.252 53.252 52.037 -0.060 0.000 0.623 134 A CB -0.502 18.474 19.000 -0.040 0.000 0.818 134 A HN 0.297 nan 8.150 nan 0.000 0.443 135 L N -0.900 120.372 121.223 0.081 0.000 2.179 135 L HA -0.110 4.231 4.340 0.002 0.000 0.208 135 L C 2.497 179.476 176.870 0.181 0.000 1.096 135 L CA 0.976 55.897 54.840 0.135 0.000 0.779 135 L CB -0.527 41.592 42.059 0.099 0.000 0.922 135 L HN 0.454 nan 8.230 nan 0.000 0.443 136 E N 0.255 120.514 120.200 0.099 0.000 2.077 136 E HA -0.258 4.094 4.350 0.002 0.000 0.193 136 E C 2.130 178.773 176.600 0.072 0.000 0.989 136 E CA 1.128 57.566 56.400 0.064 0.000 0.800 136 E CB -0.151 29.563 29.700 0.023 0.000 0.746 136 E HN 0.251 nan 8.360 nan 0.000 0.452 137 L N 0.907 122.191 121.223 0.103 0.000 2.042 137 L HA -0.182 4.159 4.340 0.002 0.000 0.210 137 L C 2.173 179.156 176.870 0.187 0.000 1.076 137 L CA 1.539 56.466 54.840 0.146 0.000 0.749 137 L CB -0.648 41.529 42.059 0.196 0.000 0.893 137 L HN 0.078 nan 8.230 nan 0.000 0.432 138 F N 0.577 120.559 119.950 0.053 0.000 2.065 138 F HA -0.260 4.267 4.527 0.000 0.000 0.298 138 F C 2.560 178.311 175.800 -0.083 0.000 1.112 138 F CA 1.999 59.959 58.000 -0.067 0.000 1.212 138 F CB -0.448 38.502 39.000 -0.083 0.000 0.975 138 F HN 0.025 nan 8.300 nan 0.000 0.476 139 R N 0.395 120.759 120.500 -0.228 0.000 2.081 139 R HA -0.184 4.157 4.340 0.002 0.000 0.235 139 R C 2.433 178.558 176.300 -0.291 0.000 1.131 139 R CA 1.674 57.552 56.100 -0.370 0.000 0.960 139 R CB -0.589 29.638 30.300 -0.122 0.000 0.856 139 R HN 0.359 nan 8.270 nan 0.000 0.436 140 K N 0.904 121.217 120.400 -0.145 0.000 2.032 140 K HA -0.188 4.134 4.320 0.002 0.000 0.209 140 K C 1.235 177.769 176.600 -0.111 0.000 1.048 140 K CA 2.055 58.283 56.287 -0.098 0.000 0.927 140 K CB 0.009 32.491 32.500 -0.031 0.000 0.712 140 K HN 0.024 nan 8.250 nan 0.000 0.441 141 D N 0.570 120.909 120.400 -0.101 0.000 2.183 141 D HA -0.071 4.570 4.640 0.002 0.000 0.203 141 D C 1.951 178.161 176.300 -0.150 0.000 0.969 141 D CA 0.888 54.849 54.000 -0.065 0.000 0.842 141 D CB -0.052 40.790 40.800 0.071 0.000 0.957 141 D HN 0.311 nan 8.370 nan 0.000 0.484 142 I N 1.136 121.508 120.570 -0.330 0.000 2.226 142 I HA -0.229 3.942 4.170 0.002 0.000 0.245 142 I C 2.447 178.429 176.117 -0.225 0.000 1.100 142 I CA 0.929 62.034 61.300 -0.325 0.000 1.374 142 I CB -0.242 37.387 38.000 -0.618 0.000 1.057 142 I HN -0.081 nan 8.210 nan 0.000 0.413 143 A N 0.874 123.518 122.820 -0.294 0.000 1.940 143 A HA -0.181 4.141 4.320 0.002 0.000 0.219 143 A C 2.537 180.095 177.584 -0.044 0.000 1.176 143 A CA 1.929 53.834 52.037 -0.220 0.000 0.631 143 A CB -0.772 18.107 19.000 -0.203 0.000 0.814 143 A HN 0.444 nan 8.150 nan 0.000 0.446 144 A N -0.544 122.254 122.820 -0.037 0.000 1.930 144 A HA -0.100 4.221 4.320 0.002 0.000 0.217 144 A C 2.080 179.692 177.584 0.046 0.000 1.175 144 A CA 1.647 53.688 52.037 0.007 0.000 0.627 144 A CB -0.275 18.724 19.000 -0.002 0.000 0.815 144 A HN 0.348 nan 8.150 nan 0.000 0.443 145 K N -0.926 119.508 120.400 0.057 0.000 2.057 145 K HA -0.101 4.220 4.320 0.002 0.000 0.206 145 K C 1.769 178.457 176.600 0.146 0.000 1.050 145 K CA 1.223 57.559 56.287 0.082 0.000 0.935 145 K CB -0.702 31.836 32.500 0.064 0.000 0.715 145 K HN 0.577 nan 8.250 nan 0.000 0.439 146 Y N 1.821 122.103 120.300 -0.030 0.000 2.151 146 Y HA -0.220 4.333 4.550 0.005 0.000 0.284 146 Y C 2.556 178.497 175.900 0.068 0.000 1.166 146 Y CA 1.401 59.513 58.100 0.020 0.000 1.163 146 Y CB -0.452 38.011 38.460 0.006 0.000 0.974 146 Y HN 0.102 nan 8.280 nan 0.000 0.511 147 K N 0.470 120.984 120.400 0.189 0.000 2.025 147 K HA -0.236 4.086 4.320 0.002 0.000 0.207 147 K C 2.184 178.834 176.600 0.083 0.000 1.049 147 K CA 1.619 57.972 56.287 0.109 0.000 0.933 147 K CB -0.235 32.302 32.500 0.063 0.000 0.714 147 K HN 0.389 nan 8.250 nan 0.000 0.438 148 E N 0.688 120.932 120.200 0.073 0.000 2.070 148 E HA -0.219 4.133 4.350 0.002 0.000 0.197 148 E C 1.786 178.424 176.600 0.064 0.000 1.004 148 E CA 1.389 57.821 56.400 0.052 0.000 0.805 148 E CB -0.080 29.645 29.700 0.042 0.000 0.744 148 E HN 0.385 nan 8.360 nan 0.000 0.451 149 L N -0.599 120.685 121.223 0.102 0.000 2.552 149 L HA 0.110 4.452 4.340 0.002 0.000 0.227 149 L C 1.447 178.441 176.870 0.207 0.000 1.146 149 L CA 0.479 55.421 54.840 0.170 0.000 0.858 149 L CB 0.071 42.226 42.059 0.160 0.000 0.969 149 L HN 0.487 nan 8.230 nan 0.000 0.451 150 G N -1.284 107.580 108.800 0.107 0.000 2.136 150 G HA2 -0.301 3.661 3.960 0.002 0.000 0.242 150 G HA3 -0.301 3.661 3.960 0.002 0.000 0.242 150 G C -0.100 174.675 174.900 -0.208 0.000 0.989 150 G CA -0.222 44.843 45.100 -0.057 0.000 0.682 150 G HN 0.251 nan 8.290 nan 0.000 0.522 151 Y N 0.000 120.276 120.300 -0.041 0.000 2.660 151 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 151 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 151 Y CB 0.000 38.318 38.460 -0.237 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758