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 3oh5_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 K N 1.441 121.863 120.400 0.037 0.000 3.569 2 K HA -0.207 4.113 4.320 -0.000 0.000 0.382 2 K C -0.278 176.353 176.600 0.051 0.000 0.865 2 K CA 1.807 58.117 56.287 0.039 0.000 0.865 2 K CB -0.694 31.828 32.500 0.036 0.000 1.719 2 K HN 0.905 nan 8.250 nan 0.000 0.338 3 E N 0.355 120.586 120.200 0.051 0.000 2.798 3 E HA 0.078 4.428 4.350 -0.000 0.000 0.170 3 E C -0.813 175.822 176.600 0.058 0.000 0.912 3 E CA -0.581 55.860 56.400 0.070 0.000 1.349 3 E CB 0.554 30.301 29.700 0.078 0.000 1.023 3 E HN 0.242 nan 8.360 nan 0.000 0.475 4 V N 2.259 122.194 119.914 0.035 0.000 2.322 4 V HA 0.461 4.581 4.120 -0.000 0.000 0.258 4 V C 0.774 176.865 176.094 -0.005 0.000 1.074 4 V CA 0.069 62.377 62.300 0.012 0.000 0.909 4 V CB 0.168 31.997 31.823 0.010 0.000 1.090 4 V HN 0.458 nan 8.190 nan 0.000 0.486 5 A N 5.305 128.102 122.820 -0.038 0.000 2.267 5 A HA 0.670 4.990 4.320 -0.000 0.000 0.276 5 A C 0.024 177.557 177.584 -0.084 0.000 1.336 5 A CA -0.237 51.752 52.037 -0.081 0.000 0.815 5 A CB 0.530 19.412 19.000 -0.197 0.000 1.256 5 A HN 0.716 nan 8.150 nan 0.000 0.512 6 V N -0.121 119.734 119.914 -0.098 0.000 2.538 6 V HA 0.180 4.300 4.120 -0.000 0.000 0.265 6 V C -0.669 175.435 176.094 0.017 0.000 0.977 6 V CA -0.637 61.645 62.300 -0.031 0.000 0.852 6 V CB 0.206 32.021 31.823 -0.014 0.000 1.058 6 V HN 0.716 nan 8.190 nan 0.000 0.462 7 Y N 3.181 123.407 120.300 -0.125 0.000 3.012 7 Y HA 0.086 4.636 4.550 -0.000 0.000 0.348 7 Y C 0.443 176.297 175.900 -0.075 0.000 1.280 7 Y CA 0.728 58.765 58.100 -0.105 0.000 1.492 7 Y CB 0.507 38.916 38.460 -0.085 0.000 1.315 7 Y HN 0.817 nan 8.280 nan 0.000 0.651 8 Q N 4.972 124.914 119.800 0.237 0.000 2.397 8 Q HA 0.365 4.705 4.340 -0.000 0.000 0.260 8 Q C -0.740 175.128 176.000 -0.220 0.000 1.002 8 Q CA -0.435 55.344 55.803 -0.040 0.000 0.716 8 Q CB -0.163 28.598 28.738 0.039 0.000 1.258 8 Q HN 0.612 nan 8.270 nan 0.000 0.477 9 I N 6.985 127.333 120.570 -0.370 0.000 2.739 9 I HA -0.294 3.876 4.170 -0.000 0.000 0.131 9 I C -1.257 174.740 176.117 -0.199 0.000 0.885 9 I CA -0.080 61.020 61.300 -0.333 0.000 2.776 9 I CB -0.019 37.861 38.000 -0.201 0.000 0.559 9 I HN 0.647 nan 8.210 nan 0.000 0.352 10 P HA -0.136 nan 4.420 nan 0.000 0.208 10 P C 1.142 178.429 177.300 -0.021 0.000 1.195 10 P CA 1.509 64.590 63.100 -0.032 0.000 0.927 10 P CB 0.376 32.098 31.700 0.036 0.000 0.778 11 V N -1.063 118.831 119.914 -0.033 0.000 6.522 11 V HA 0.135 4.255 4.120 -0.000 0.000 0.165 11 V C 2.470 178.539 176.094 -0.043 0.000 1.400 11 V CA -0.348 61.941 62.300 -0.019 0.000 1.067 11 V CB -1.137 30.686 31.823 -0.000 0.000 2.145 11 V HN -0.147 nan 8.190 nan 0.000 0.311 12 L N 1.434 122.637 121.223 -0.034 0.000 2.201 12 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 12 L C 1.295 178.128 176.870 -0.061 0.000 1.105 12 L CA 0.797 55.613 54.840 -0.040 0.000 0.775 12 L CB -0.401 41.643 42.059 -0.025 0.000 0.913 12 L HN 0.607 nan 8.230 nan 0.000 0.440 13 S N -0.537 115.119 115.700 -0.074 0.000 2.549 13 S HA 0.232 4.702 4.470 -0.000 0.000 0.283 13 S C -2.134 172.367 174.600 -0.165 0.000 1.320 13 S CA -1.348 56.792 58.200 -0.100 0.000 1.058 13 S CB 0.631 63.779 63.200 -0.087 0.000 0.882 13 S HN -0.104 nan 8.310 nan 0.000 0.498 14 P HA 0.161 nan 4.420 nan 0.000 0.310 14 P C -0.535 176.600 177.300 -0.275 0.000 1.309 14 P CA -0.463 62.538 63.100 -0.166 0.000 0.753 14 P CB 0.172 31.808 31.700 -0.107 0.000 1.491 15 S N -0.627 114.946 115.700 -0.212 0.000 2.474 15 S HA 0.529 4.999 4.470 -0.000 0.000 0.320 15 S C 0.609 175.149 174.600 -0.100 0.000 1.067 15 S CA -0.683 57.377 58.200 -0.234 0.000 1.127 15 S CB 0.398 63.517 63.200 -0.134 0.000 0.971 15 S HN 0.564 nan 8.310 nan 0.000 0.472 16 G N 2.048 110.832 108.800 -0.028 0.000 2.418 16 G HA2 0.422 4.382 3.960 -0.000 0.000 0.276 16 G HA3 0.422 4.382 3.960 -0.000 0.000 0.276 16 G C -0.258 174.740 174.900 0.164 0.000 1.442 16 G CA -0.585 44.657 45.100 0.236 0.000 1.066 16 G HN 0.630 nan 8.290 nan 0.000 0.553 17 R N -0.967 119.598 120.500 0.109 0.000 2.867 17 R HA 0.195 4.535 4.340 -0.000 0.000 0.288 17 R C 0.085 176.366 176.300 -0.031 0.000 1.360 17 R CA -0.571 55.542 56.100 0.021 0.000 1.042 17 R CB 1.559 31.868 30.300 0.014 0.000 1.287 17 R HN 0.591 nan 8.270 nan 0.000 0.404 18 R N 1.656 122.089 120.500 -0.112 0.000 2.611 18 R HA 0.302 4.642 4.340 -0.000 0.000 0.243 18 R C -0.399 175.858 176.300 -0.071 0.000 1.260 18 R CA 0.013 56.037 56.100 -0.127 0.000 1.095 18 R CB 0.784 30.934 30.300 -0.249 0.000 1.259 18 R HN 0.692 nan 8.270 nan 0.000 0.575 19 E N -0.374 119.817 120.200 -0.014 0.000 2.429 19 E HA 0.378 4.728 4.350 -0.000 0.000 0.280 19 E C -1.486 175.212 176.600 0.163 0.000 1.068 19 E CA -0.882 55.553 56.400 0.058 0.000 0.837 19 E CB 1.387 31.114 29.700 0.047 0.000 1.357 19 E HN 0.331 nan 8.360 nan 0.000 0.455 20 L N 1.122 122.458 121.223 0.188 0.000 2.434 20 L HA 0.474 4.814 4.340 -0.000 0.000 0.255 20 L C -0.370 176.579 176.870 0.130 0.000 1.248 20 L CA 0.596 55.554 54.840 0.197 0.000 0.870 20 L CB 0.758 43.020 42.059 0.340 0.000 1.029 20 L HN 1.059 nan 8.230 nan 0.000 0.514 21 A N 1.460 124.332 122.820 0.086 0.000 6.069 21 A HA -0.180 4.140 4.320 -0.000 0.000 0.278 21 A C 1.448 179.072 177.584 0.066 0.000 2.017 21 A CA 1.139 53.211 52.037 0.058 0.000 0.717 21 A CB -1.416 17.604 19.000 0.033 0.000 1.159 21 A HN 1.655 nan 8.150 nan 0.000 0.378 22 A N -1.127 121.723 122.820 0.049 0.000 2.259 22 A HA 0.102 4.422 4.320 -0.000 0.000 0.212 22 A C 1.158 178.787 177.584 0.074 0.000 1.178 22 A CA 1.942 54.012 52.037 0.055 0.000 0.734 22 A CB -0.746 18.276 19.000 0.038 0.000 0.774 22 A HN 0.723 nan 8.150 nan 0.000 0.481 23 D N -0.733 119.715 120.400 0.079 0.000 2.340 23 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 23 D C 0.601 177.026 176.300 0.209 0.000 1.039 23 D CA 0.232 54.297 54.000 0.109 0.000 0.866 23 D CB 0.347 41.157 40.800 0.015 0.000 0.913 23 D HN 0.263 nan 8.370 nan 0.000 0.523 24 L N 0.167 121.493 121.223 0.172 0.000 2.216 24 L HA 0.345 4.685 4.340 -0.000 0.000 0.260 24 L C -2.262 174.680 176.870 0.119 0.000 1.036 24 L CA -2.191 52.752 54.840 0.172 0.000 0.914 24 L CB 0.862 43.016 42.059 0.158 0.000 1.501 24 L HN -0.384 nan 8.230 nan 0.000 0.485 25 P HA -0.055 nan 4.420 nan 0.000 0.238 25 P C -0.439 176.901 177.300 0.067 0.000 1.090 25 P CA 0.606 63.752 63.100 0.077 0.000 0.944 25 P CB 0.016 31.754 31.700 0.063 0.000 0.881 26 A N 4.613 127.473 122.820 0.068 0.000 3.152 26 A HA 0.348 4.668 4.320 -0.000 0.000 0.206 26 A C -0.036 177.578 177.584 0.049 0.000 2.224 26 A CA 0.224 52.295 52.037 0.057 0.000 1.378 26 A CB 0.385 19.421 19.000 0.060 0.000 1.222 26 A HN 0.394 nan 8.150 nan 0.000 0.419 27 E N 0.177 120.407 120.200 0.050 0.000 2.302 27 E HA 0.417 4.767 4.350 -0.000 0.000 0.263 27 E C -1.741 174.893 176.600 0.056 0.000 0.897 27 E CA -0.592 55.837 56.400 0.048 0.000 0.809 27 E CB 1.715 31.439 29.700 0.040 0.000 1.270 27 E HN 0.505 nan 8.360 nan 0.000 0.410 28 I N 0.374 120.980 120.570 0.060 0.000 2.441 28 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 28 I C 0.160 176.321 176.117 0.074 0.000 1.049 28 I CA -0.492 60.849 61.300 0.070 0.000 1.381 28 I CB 0.340 38.383 38.000 0.071 0.000 1.409 28 I HN 0.273 nan 8.210 nan 0.000 0.523 29 N N 7.494 126.247 118.700 0.088 0.000 2.500 29 N HA 0.333 5.073 4.740 -0.000 0.000 0.236 29 N C -1.951 173.642 175.510 0.138 0.000 1.022 29 N CA -2.158 50.956 53.050 0.107 0.000 0.935 29 N CB 1.180 39.736 38.487 0.115 0.000 1.147 29 N HN 0.330 nan 8.380 nan 0.000 0.512 30 P HA -0.209 nan 4.420 nan 0.000 0.216 30 P C 0.987 178.409 177.300 0.203 0.000 1.167 30 P CA 1.559 64.741 63.100 0.137 0.000 0.914 30 P CB 0.051 31.813 31.700 0.104 0.000 0.793 31 H N -0.846 118.295 119.070 0.118 0.000 2.251 31 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 31 H C 1.983 177.492 175.328 0.302 0.000 1.078 31 H CA 1.943 58.100 56.048 0.182 0.000 1.246 31 H CB -1.084 28.745 29.762 0.111 0.000 1.358 31 H HN -0.079 nan 8.280 nan 0.000 0.488 32 L N -0.539 120.877 121.223 0.322 0.000 2.043 32 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 32 L C 2.001 178.961 176.870 0.151 0.000 1.075 32 L CA 1.135 56.106 54.840 0.219 0.000 0.752 32 L CB -0.396 41.768 42.059 0.175 0.000 0.891 32 L HN 0.306 nan 8.230 nan 0.000 0.432 33 L N -0.925 120.395 121.223 0.162 0.000 1.989 33 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 33 L C 2.230 179.193 176.870 0.155 0.000 1.071 33 L CA 2.224 57.151 54.840 0.144 0.000 0.749 33 L CB -1.713 40.432 42.059 0.144 0.000 0.890 33 L HN 0.635 nan 8.230 nan 0.000 0.431 34 W N 0.849 122.145 121.300 -0.008 0.000 2.342 34 W HA -0.249 4.410 4.660 -0.000 0.000 0.297 34 W C 2.547 179.047 176.519 -0.031 0.000 1.213 34 W CA 1.953 59.281 57.345 -0.029 0.000 1.251 34 W CB -0.102 29.295 29.460 -0.105 0.000 1.136 34 W HN 0.311 nan 8.180 nan 0.000 0.526 35 E N -0.475 119.652 120.200 -0.120 0.000 2.208 35 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 35 E C 1.968 178.454 176.600 -0.191 0.000 0.988 35 E CA 1.467 57.658 56.400 -0.348 0.000 0.828 35 E CB -0.124 29.572 29.700 -0.006 0.000 0.763 35 E HN 0.195 nan 8.360 nan 0.000 0.478 36 V N -0.282 119.603 119.914 -0.048 0.000 2.407 36 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 36 V C 2.185 178.361 176.094 0.135 0.000 1.041 36 V CA 1.002 63.358 62.300 0.095 0.000 1.040 36 V CB 0.139 32.025 31.823 0.106 0.000 0.671 36 V HN 0.184 nan 8.190 nan 0.000 0.455 37 V N 1.052 120.971 119.914 0.008 0.000 2.343 37 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 37 V C 2.648 178.644 176.094 -0.163 0.000 1.051 37 V CA 2.528 64.821 62.300 -0.011 0.000 1.036 37 V CB -0.829 31.038 31.823 0.072 0.000 0.654 37 V HN 0.677 nan 8.190 nan 0.000 0.451 38 R N -0.454 119.834 120.500 -0.354 0.000 2.120 38 R HA -0.247 4.093 4.340 -0.000 0.000 0.234 38 R C 2.044 178.282 176.300 -0.104 0.000 1.123 38 R CA 2.182 58.069 56.100 -0.355 0.000 0.975 38 R CB -0.756 29.073 30.300 -0.785 0.000 0.866 38 R HN 0.613 nan 8.270 nan 0.000 0.446 39 W N 1.469 122.637 121.300 -0.221 0.000 2.381 39 W HA -0.074 4.586 4.660 -0.000 0.000 0.301 39 W C 1.772 178.090 176.519 -0.334 0.000 1.205 39 W CA 1.670 58.833 57.345 -0.304 0.000 1.285 39 W CB -0.127 29.178 29.460 -0.258 0.000 1.133 39 W HN 0.183 nan 8.180 nan 0.000 0.521 40 Q N 0.228 119.781 119.800 -0.411 0.000 2.046 40 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 40 Q C 2.298 177.966 176.000 -0.553 0.000 0.975 40 Q CA 2.008 57.420 55.803 -0.652 0.000 0.836 40 Q CB -0.732 27.792 28.738 -0.357 0.000 0.896 40 Q HN 0.374 nan 8.270 nan 0.000 0.428 41 L N 0.201 121.158 121.223 -0.444 0.000 2.275 41 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 41 L C 2.392 179.075 176.870 -0.312 0.000 1.119 41 L CA 0.617 55.215 54.840 -0.403 0.000 0.790 41 L CB -0.523 41.323 42.059 -0.354 0.000 0.919 41 L HN 0.199 nan 8.230 nan 0.000 0.443 42 A N 1.534 124.182 122.820 -0.288 0.000 1.872 42 A HA -0.175 4.145 4.320 -0.000 0.000 0.214 42 A C 2.318 179.766 177.584 -0.227 0.000 1.187 42 A CA 1.499 53.430 52.037 -0.177 0.000 0.614 42 A CB -0.267 18.720 19.000 -0.022 0.000 0.826 42 A HN 0.480 nan 8.150 nan 0.000 0.442 43 K N 0.519 120.663 120.400 -0.427 0.000 2.211 43 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 43 K C 1.822 178.251 176.600 -0.284 0.000 1.050 43 K CA 1.289 57.341 56.287 -0.392 0.000 0.945 43 K CB -0.315 31.800 32.500 -0.642 0.000 0.732 43 K HN 0.585 nan 8.250 nan 0.000 0.451 44 R N 1.471 121.786 120.500 -0.308 0.000 2.276 44 R HA 0.068 4.408 4.340 -0.000 0.000 0.203 44 R C 0.323 176.514 176.300 -0.182 0.000 1.017 44 R CA -0.100 55.855 56.100 -0.241 0.000 1.010 44 R CB -0.201 29.941 30.300 -0.264 0.000 0.900 44 R HN 0.038 nan 8.270 nan 0.000 0.469 45 R N 1.026 121.417 120.500 -0.182 0.000 2.784 45 R HA 0.086 4.426 4.340 -0.000 0.000 0.266 45 R C 0.939 177.183 176.300 -0.094 0.000 1.044 45 R CA 0.044 56.039 56.100 -0.176 0.000 1.151 45 R CB 0.529 30.652 30.300 -0.294 0.000 1.037 45 R HN 0.220 nan 8.270 nan 0.000 0.478 46 R N 0.669 121.118 120.500 -0.085 0.000 2.146 46 R HA 0.076 4.416 4.340 -0.000 0.000 0.206 46 R C 0.535 176.850 176.300 0.025 0.000 1.049 46 R CA 0.632 56.713 56.100 -0.032 0.000 1.029 46 R CB 0.287 30.562 30.300 -0.042 0.000 0.949 46 R HN 0.975 nan 8.270 nan 0.000 0.471 47 G N 2.068 110.892 108.800 0.039 0.000 2.374 47 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.289 47 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.289 47 G C 0.365 175.322 174.900 0.096 0.000 1.004 47 G CA 0.779 45.978 45.100 0.164 0.000 1.292 47 G HN 0.452 nan 8.290 nan 0.000 0.502 48 T N -3.213 111.374 114.554 0.054 0.000 3.091 48 T HA 0.640 4.990 4.350 -0.000 0.000 0.277 48 T C 1.001 175.721 174.700 0.033 0.000 0.996 48 T CA 0.891 63.011 62.100 0.033 0.000 0.897 48 T CB 1.010 69.884 68.868 0.011 0.000 1.109 48 T HN 1.698 nan 8.240 nan 0.000 0.534 49 A N 1.899 124.749 122.820 0.049 0.000 2.376 49 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 49 A C 0.485 178.098 177.584 0.049 0.000 1.271 49 A CA -0.479 51.585 52.037 0.044 0.000 0.926 49 A CB -0.002 19.029 19.000 0.051 0.000 1.141 49 A HN 0.477 nan 8.150 nan 0.000 0.539 50 S N 2.297 118.018 115.700 0.035 0.000 2.638 50 S HA 0.913 5.383 4.470 -0.000 0.000 0.302 50 S C -0.037 174.581 174.600 0.030 0.000 1.096 50 S CA 0.289 58.509 58.200 0.033 0.000 0.953 50 S CB 1.717 64.931 63.200 0.025 0.000 1.107 50 S HN 1.525 nan 8.310 nan 0.000 0.503 51 T N 0.123 114.695 114.554 0.030 0.000 2.762 51 T HA 0.628 4.978 4.350 -0.000 0.000 0.301 51 T C -1.619 173.094 174.700 0.021 0.000 1.299 51 T CA -0.959 61.157 62.100 0.027 0.000 1.005 51 T CB 1.202 70.090 68.868 0.033 0.000 1.377 51 T HN 0.548 nan 8.240 nan 0.000 0.504 52 K N 1.276 121.687 120.400 0.018 0.000 2.367 52 K HA 0.593 4.913 4.320 -0.000 0.000 0.263 52 K C 0.050 176.657 176.600 0.011 0.000 1.000 52 K CA -0.344 55.951 56.287 0.014 0.000 0.891 52 K CB 1.345 33.854 32.500 0.014 0.000 1.117 52 K HN 0.739 nan 8.250 nan 0.000 0.443 53 T N 1.739 116.295 114.554 0.004 0.000 2.785 53 T HA -0.079 4.271 4.350 -0.000 0.000 0.341 53 T C 1.464 176.164 174.700 0.001 0.000 1.093 53 T CA 0.269 62.363 62.100 -0.009 0.000 1.103 53 T CB 0.324 69.187 68.868 -0.007 0.000 1.011 53 T HN 0.673 nan 8.240 nan 0.000 0.549 54 R N 1.271 121.765 120.500 -0.010 0.000 2.249 54 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 54 R C 2.133 178.446 176.300 0.021 0.000 1.121 54 R CA 1.544 57.651 56.100 0.012 0.000 0.997 54 R CB -0.572 29.726 30.300 -0.004 0.000 0.867 54 R HN 0.620 nan 8.270 nan 0.000 0.465 55 G N 1.059 109.865 108.800 0.009 0.000 2.441 55 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.212 55 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.212 55 G C 1.102 176.009 174.900 0.010 0.000 1.164 55 G CA 0.039 45.145 45.100 0.010 0.000 0.811 55 G HN 0.310 nan 8.290 nan 0.000 0.535 56 E N -0.467 119.738 120.200 0.007 0.000 2.463 56 E HA 0.061 4.411 4.350 -0.000 0.000 0.201 56 E C 0.664 177.262 176.600 -0.003 0.000 1.045 56 E CA -0.218 56.183 56.400 0.002 0.000 0.872 56 E CB 0.084 29.786 29.700 0.004 0.000 0.797 56 E HN 0.172 nan 8.360 nan 0.000 0.538 57 V N -0.247 119.675 119.914 0.013 0.000 2.785 57 V HA 0.219 4.339 4.120 -0.000 0.000 0.300 57 V C 1.035 177.099 176.094 -0.050 0.000 1.062 57 V CA 0.337 62.646 62.300 0.014 0.000 1.029 57 V CB 1.637 33.533 31.823 0.122 0.000 1.024 57 V HN 0.204 nan 8.190 nan 0.000 0.477 58 A N 3.370 126.065 122.820 -0.208 0.000 2.209 58 A HA 0.053 4.373 4.320 -0.000 0.000 0.212 58 A C 0.619 177.986 177.584 -0.361 0.000 1.158 58 A CA 0.682 52.528 52.037 -0.319 0.000 0.742 58 A CB -0.469 18.284 19.000 -0.412 0.000 0.790 58 A HN 0.736 nan 8.150 nan 0.000 0.472 59 Y N -0.808 119.462 120.300 -0.051 0.000 2.286 59 Y HA 0.411 4.961 4.550 -0.000 0.000 0.347 59 Y C 1.484 177.350 175.900 -0.057 0.000 1.351 59 Y CA 0.155 58.216 58.100 -0.065 0.000 1.640 59 Y CB 0.141 38.545 38.460 -0.095 0.000 1.560 59 Y HN 0.088 nan 8.280 nan 0.000 0.574 60 S N -0.995 114.788 115.700 0.139 0.000 2.598 60 S HA 0.479 4.949 4.470 -0.000 0.000 0.267 60 S C 0.954 175.571 174.600 0.028 0.000 1.189 60 S CA -0.029 58.200 58.200 0.049 0.000 1.010 60 S CB 0.322 63.538 63.200 0.026 0.000 1.084 60 S HN 0.864 nan 8.310 nan 0.000 0.541 61 G N -0.082 108.720 108.800 0.003 0.000 3.443 61 G HA2 0.190 4.150 3.960 -0.000 0.000 0.252 61 G HA3 0.190 4.150 3.960 -0.000 0.000 0.252 61 G C 0.224 175.112 174.900 -0.021 0.000 1.015 61 G CA -0.431 44.664 45.100 -0.008 0.000 0.891 61 G HN 0.669 nan 8.290 nan 0.000 0.510 62 R N 1.431 121.917 120.500 -0.023 0.000 2.638 62 R HA 0.063 4.403 4.340 -0.000 0.000 0.268 62 R C -0.021 176.250 176.300 -0.048 0.000 1.006 62 R CA 0.137 56.222 56.100 -0.024 0.000 1.088 62 R CB 0.405 30.692 30.300 -0.021 0.000 0.950 62 R HN 0.116 nan 8.270 nan 0.000 0.419 63 K N 5.591 125.971 120.400 -0.034 0.000 2.276 63 K HA 0.069 4.389 4.320 -0.000 0.000 0.285 63 K C 1.464 178.023 176.600 -0.068 0.000 1.062 63 K CA -0.323 55.932 56.287 -0.052 0.000 0.918 63 K CB 0.613 33.105 32.500 -0.015 0.000 1.055 63 K HN 0.706 nan 8.250 nan 0.000 0.477 64 I N 1.360 121.814 120.570 -0.192 0.000 2.394 64 I HA 0.028 4.198 4.170 -0.000 0.000 0.251 64 I C -0.072 176.041 176.117 -0.007 0.000 1.136 64 I CA 0.300 61.453 61.300 -0.245 0.000 1.425 64 I CB -0.082 37.578 38.000 -0.565 0.000 1.079 64 I HN 0.347 nan 8.210 nan 0.000 0.425 65 W N 0.223 121.568 121.300 0.075 0.000 3.033 65 W HA 0.409 5.069 4.660 -0.000 0.000 0.336 65 W C -1.978 174.572 176.519 0.051 0.000 1.173 65 W CA -2.613 54.770 57.345 0.064 0.000 1.185 65 W CB -0.403 29.105 29.460 0.080 0.000 1.425 65 W HN -0.351 nan 8.180 nan 0.000 0.536 66 P HA -0.355 nan 4.420 nan 0.000 0.223 66 P C 1.181 178.575 177.300 0.156 0.000 1.153 66 P CA 3.579 66.790 63.100 0.185 0.000 0.853 66 P CB 0.295 32.093 31.700 0.164 0.000 0.777 67 Q N -3.192 116.728 119.800 0.199 0.000 2.411 67 Q HA -0.332 4.008 4.340 -0.000 0.000 0.149 67 Q C 1.124 177.144 176.000 0.034 0.000 0.722 67 Q CA 2.287 58.158 55.803 0.113 0.000 1.279 67 Q CB -1.910 26.864 28.738 0.061 0.000 1.189 67 Q HN 0.282 nan 8.270 nan 0.000 1.014 68 K N -1.783 118.623 120.400 0.011 0.000 2.511 68 K HA 0.281 4.600 4.320 -0.000 0.000 0.209 68 K C 0.076 176.391 176.600 -0.475 0.000 1.301 68 K CA 0.742 56.916 56.287 -0.190 0.000 0.967 68 K CB 0.576 32.976 32.500 -0.166 0.000 1.109 68 K HN 0.503 nan 8.250 nan 0.000 0.561 69 H N -1.027 118.058 119.070 0.026 0.000 2.865 69 H HA 0.227 4.783 4.556 -0.000 0.000 0.247 69 H C 0.422 175.735 175.328 -0.024 0.000 1.181 69 H CA 0.041 56.089 56.048 0.000 0.000 0.975 69 H CB 1.102 30.863 29.762 -0.001 0.000 1.899 69 H HN 0.004 nan 8.280 nan 0.000 0.651 70 T N -0.863 113.705 114.554 0.023 0.000 2.737 70 T HA -0.015 4.335 4.350 -0.000 0.000 0.265 70 T C 2.106 176.746 174.700 -0.100 0.000 1.038 70 T CA 1.579 63.631 62.100 -0.079 0.000 1.144 70 T CB -0.321 68.436 68.868 -0.185 0.000 0.866 70 T HN 0.680 nan 8.240 nan 0.000 0.434 71 G N 1.124 109.874 108.800 -0.082 0.000 2.159 71 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.227 71 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.227 71 G C 0.256 175.088 174.900 -0.112 0.000 0.986 71 G CA -0.297 44.758 45.100 -0.076 0.000 0.651 71 G HN 0.388 nan 8.290 nan 0.000 0.523 72 R N 0.148 120.542 120.500 -0.176 0.000 2.700 72 R HA 0.787 5.127 4.340 -0.000 0.000 0.253 72 R C 0.765 177.081 176.300 0.026 0.000 1.091 72 R CA 0.043 56.034 56.100 -0.183 0.000 1.104 72 R CB 0.956 30.843 30.300 -0.688 0.000 1.202 72 R HN 0.544 nan 8.270 nan 0.000 0.532 73 A N 1.678 124.586 122.820 0.148 0.000 2.406 73 A HA 0.146 4.466 4.320 -0.000 0.000 0.243 73 A C 0.364 177.883 177.584 -0.109 0.000 1.082 73 A CA -0.266 51.766 52.037 -0.010 0.000 0.786 73 A CB 0.235 19.171 19.000 -0.107 0.000 1.029 73 A HN 0.679 nan 8.150 nan 0.000 0.495 74 R N 2.098 122.446 120.500 -0.253 0.000 2.389 74 R HA 0.333 4.673 4.340 -0.000 0.000 0.295 74 R C -1.345 174.691 176.300 -0.439 0.000 1.075 74 R CA 0.260 56.246 56.100 -0.190 0.000 1.005 74 R CB 0.215 30.454 30.300 -0.100 0.000 0.987 74 R HN 0.788 nan 8.270 nan 0.000 0.452 75 H N 1.141 120.170 119.070 -0.069 0.000 2.961 75 H HA 0.393 4.949 4.556 -0.000 0.000 0.371 75 H C 0.013 175.253 175.328 -0.147 0.000 1.190 75 H CA -0.171 55.763 56.048 -0.189 0.000 1.138 75 H CB 2.105 31.607 29.762 -0.432 0.000 1.816 75 H HN 0.824 nan 8.280 nan 0.000 0.551 76 G N 0.276 109.114 108.800 0.064 0.000 3.434 76 G HA2 0.082 4.042 3.960 -0.000 0.000 0.192 76 G HA3 0.082 4.042 3.960 -0.000 0.000 0.192 76 G C -0.084 174.790 174.900 -0.043 0.000 1.704 76 G CA -0.299 44.803 45.100 0.004 0.000 0.936 76 G HN 0.703 nan 8.290 nan 0.000 0.623 77 D N 0.176 120.553 120.400 -0.039 0.000 2.387 77 D HA 0.089 4.729 4.640 -0.000 0.000 0.251 77 D C 1.309 177.508 176.300 -0.167 0.000 1.141 77 D CA -0.556 53.377 54.000 -0.111 0.000 0.987 77 D CB 1.737 42.496 40.800 -0.068 0.000 1.116 77 D HN 0.357 nan 8.370 nan 0.000 0.491 78 I N -1.993 118.316 120.570 -0.434 0.000 3.735 78 I HA 0.159 4.329 4.170 -0.000 0.000 0.310 78 I C 1.327 177.150 176.117 -0.490 0.000 1.270 78 I CA 0.056 60.831 61.300 -0.874 0.000 1.207 78 I CB -0.896 36.325 38.000 -1.298 0.000 1.013 78 I HN 0.478 nan 8.210 nan 0.000 0.452 79 G N 1.487 110.170 108.800 -0.195 0.000 2.403 79 G HA2 0.067 4.027 3.960 -0.000 0.000 0.216 79 G HA3 0.067 4.027 3.960 -0.000 0.000 0.216 79 G C 1.000 175.920 174.900 0.034 0.000 1.154 79 G CA 0.476 45.555 45.100 -0.036 0.000 0.784 79 G HN 0.634 nan 8.290 nan 0.000 0.538 80 A N 1.588 124.454 122.820 0.076 0.000 2.598 80 A HA 0.301 4.620 4.320 -0.000 0.000 0.239 80 A C -0.264 177.357 177.584 0.062 0.000 1.032 80 A CA -0.047 52.029 52.037 0.065 0.000 0.760 80 A CB 0.338 19.380 19.000 0.070 0.000 0.946 80 A HN 0.262 nan 8.150 nan 0.000 0.512 81 P HA -0.142 nan 4.420 nan 0.000 0.231 81 P C 0.894 178.167 177.300 -0.045 0.000 1.158 81 P CA 0.992 64.082 63.100 -0.016 0.000 0.763 81 P CB -0.355 31.313 31.700 -0.053 0.000 0.805 82 I N -6.824 113.678 120.570 -0.114 0.000 3.528 82 I HA 0.089 4.259 4.170 -0.000 0.000 0.298 82 I C 1.280 177.249 176.117 -0.246 0.000 1.281 82 I CA 0.541 61.722 61.300 -0.199 0.000 1.269 82 I CB -1.176 36.650 38.000 -0.289 0.000 1.013 82 I HN -0.215 nan 8.210 nan 0.000 0.512 83 F N 0.051 119.935 119.950 -0.109 0.000 2.727 83 F HA 0.143 4.670 4.527 -0.000 0.000 0.302 83 F C 1.560 177.285 175.800 -0.124 0.000 1.107 83 F CA 0.075 57.982 58.000 -0.156 0.000 1.277 83 F CB 0.873 39.731 39.000 -0.236 0.000 1.079 83 F HN -0.037 nan 8.300 nan 0.000 0.594 84 V N -0.144 119.837 119.914 0.111 0.000 0.621 84 V HA -0.411 3.709 4.120 -0.000 0.000 0.092 84 V C 2.167 178.287 176.094 0.044 0.000 1.583 84 V CA 1.226 63.565 62.300 0.066 0.000 3.311 84 V CB -2.167 29.695 31.823 0.065 0.000 0.582 84 V HN 0.327 nan 8.190 nan 0.000 0.594 85 G N 2.059 110.851 108.800 -0.013 0.000 2.656 85 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.223 85 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.223 85 G C 0.925 175.823 174.900 -0.004 0.000 1.130 85 G CA 1.816 46.859 45.100 -0.095 0.000 0.758 85 G HN 1.850 nan 8.290 nan 0.000 0.608 86 G N -0.251 108.546 108.800 -0.005 0.000 2.902 86 G HA2 0.425 4.385 3.960 -0.000 0.000 0.240 86 G HA3 0.425 4.385 3.960 -0.000 0.000 0.240 86 G C 0.601 175.546 174.900 0.076 0.000 1.244 86 G CA 0.202 45.329 45.100 0.046 0.000 0.862 86 G HN 0.697 nan 8.290 nan 0.000 0.603 87 G N -1.884 106.951 108.800 0.059 0.000 2.451 87 G HA2 0.467 4.427 3.960 -0.000 0.000 0.303 87 G HA3 0.467 4.427 3.960 -0.000 0.000 0.303 87 G C -0.282 174.624 174.900 0.009 0.000 1.166 87 G CA -0.457 44.669 45.100 0.042 0.000 0.884 87 G HN 0.702 nan 8.290 nan 0.000 0.514 88 V N 0.801 120.716 119.914 0.002 0.000 2.881 88 V HA 0.180 4.300 4.120 -0.000 0.000 0.303 88 V C 1.106 177.164 176.094 -0.060 0.000 1.070 88 V CA -0.200 62.093 62.300 -0.011 0.000 1.074 88 V CB 1.521 33.348 31.823 0.007 0.000 1.012 88 V HN 0.530 nan 8.190 nan 0.000 0.482 89 V N 4.614 124.474 119.914 -0.090 0.000 2.503 89 V HA 0.116 4.236 4.120 -0.000 0.000 0.163 89 V C 0.465 176.417 176.094 -0.236 0.000 1.062 89 V CA 0.278 62.435 62.300 -0.237 0.000 1.362 89 V CB -0.237 31.425 31.823 -0.268 0.000 0.864 89 V HN 0.731 nan 8.190 nan 0.000 0.451 90 F N 1.968 121.927 119.950 0.015 0.000 2.651 90 F HA 0.411 4.938 4.527 0.000 0.000 0.369 90 F C 1.137 176.949 175.800 0.019 0.000 1.187 90 F CA -0.367 57.642 58.000 0.015 0.000 1.335 90 F CB -1.120 37.888 39.000 0.013 0.000 1.707 90 F HN 0.282 nan 8.300 nan 0.000 0.637 91 G N 2.086 110.959 108.800 0.122 0.000 2.664 91 G HA2 0.275 4.234 3.960 -0.000 0.000 0.242 91 G HA3 0.275 4.234 3.960 -0.000 0.000 0.242 91 G C -2.285 172.676 174.900 0.103 0.000 1.225 91 G CA -1.014 44.141 45.100 0.093 0.000 0.849 91 G HN 0.171 nan 8.290 nan 0.000 0.581 92 P HA 0.251 nan 4.420 nan 0.000 0.271 92 P C -0.642 176.699 177.300 0.069 0.000 1.218 92 P CA -0.086 63.063 63.100 0.082 0.000 0.780 92 P CB 1.215 32.965 31.700 0.082 0.000 0.901 93 K N 1.975 122.413 120.400 0.062 0.000 2.295 93 K HA 0.487 4.807 4.320 -0.000 0.000 0.239 93 K C -2.399 174.230 176.600 0.048 0.000 0.991 93 K CA -2.325 53.991 56.287 0.048 0.000 0.845 93 K CB 0.758 33.282 32.500 0.039 0.000 1.197 93 K HN 0.331 nan 8.250 nan 0.000 0.441 94 P HA 0.068 nan 4.420 nan 0.000 0.264 94 P C -0.569 176.750 177.300 0.031 0.000 1.193 94 P CA 0.208 63.336 63.100 0.046 0.000 0.763 94 P CB 0.391 32.110 31.700 0.031 0.000 0.810 95 R N 0.658 121.186 120.500 0.047 0.000 2.764 95 R HA 0.585 4.925 4.340 -0.000 0.000 0.270 95 R C -1.469 174.826 176.300 -0.009 0.000 1.014 95 R CA -0.960 55.121 56.100 -0.033 0.000 0.904 95 R CB 0.911 31.119 30.300 -0.153 0.000 1.236 95 R HN 0.146 nan 8.270 nan 0.000 0.466 96 D N 1.180 121.532 120.400 -0.079 0.000 2.454 96 D HA 0.194 4.834 4.640 -0.000 0.000 0.225 96 D C -0.565 175.717 176.300 -0.031 0.000 1.081 96 D CA -0.497 53.505 54.000 0.002 0.000 0.864 96 D CB 0.559 41.358 40.800 -0.002 0.000 1.040 96 D HN 0.628 nan 8.370 nan 0.000 0.517 97 Y N 1.483 121.785 120.300 0.004 0.000 2.529 97 Y HA 0.002 4.551 4.550 -0.000 0.000 0.290 97 Y C 1.556 177.487 175.900 0.052 0.000 1.177 97 Y CA -0.171 57.949 58.100 0.032 0.000 1.305 97 Y CB 0.181 38.643 38.460 0.004 0.000 1.047 97 Y HN 0.274 nan 8.280 nan 0.000 0.522 98 S N 0.451 116.219 115.700 0.113 0.000 2.603 98 S HA 0.429 4.899 4.470 -0.000 0.000 0.268 98 S C -0.762 173.929 174.600 0.152 0.000 1.317 98 S CA -0.460 57.742 58.200 0.004 0.000 1.012 98 S CB 0.521 63.694 63.200 -0.045 0.000 0.926 98 S HN 0.330 nan 8.310 nan 0.000 0.539 99 Y N -2.629 117.764 120.300 0.155 0.000 2.592 99 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 99 Y C -0.816 175.271 175.900 0.311 0.000 1.136 99 Y CA -1.220 56.990 58.100 0.184 0.000 1.042 99 Y CB 0.555 39.103 38.460 0.146 0.000 1.325 99 Y HN 0.512 nan 8.280 nan 0.000 0.457 100 T N 4.630 119.386 114.554 0.337 0.000 3.185 100 T HA 0.223 4.573 4.350 -0.000 0.000 0.287 100 T C -0.376 174.355 174.700 0.052 0.000 1.051 100 T CA -0.213 62.003 62.100 0.193 0.000 1.051 100 T CB -0.397 68.536 68.868 0.108 0.000 1.034 100 T HN 0.602 nan 8.240 nan 0.000 0.685 101 L N 6.148 127.193 121.223 -0.296 0.000 2.433 101 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 101 L C -2.256 174.347 176.870 -0.445 0.000 1.128 101 L CA -2.157 52.377 54.840 -0.510 0.000 0.875 101 L CB -0.132 41.182 42.059 -1.242 0.000 1.171 101 L HN 0.226 nan 8.230 nan 0.000 0.463 102 P HA -0.155 nan 4.420 nan 0.000 0.252 102 P C 0.262 177.445 177.300 -0.195 0.000 1.126 102 P CA 0.664 63.671 63.100 -0.155 0.000 0.777 102 P CB 0.180 31.823 31.700 -0.095 0.000 0.711 103 K N 3.325 123.631 120.400 -0.157 0.000 2.071 103 K HA -0.290 4.030 4.320 -0.000 0.000 0.217 103 K C 1.802 178.336 176.600 -0.111 0.000 1.054 103 K CA 2.043 58.250 56.287 -0.134 0.000 0.937 103 K CB -0.233 32.223 32.500 -0.075 0.000 0.719 103 K HN 0.346 nan 8.250 nan 0.000 0.454 104 K N 0.502 120.854 120.400 -0.080 0.000 2.059 104 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 104 K C 2.036 178.600 176.600 -0.060 0.000 1.050 104 K CA 1.858 58.111 56.287 -0.057 0.000 0.927 104 K CB -0.218 32.258 32.500 -0.040 0.000 0.714 104 K HN -0.022 nan 8.250 nan 0.000 0.447 105 V N 1.699 121.564 119.914 -0.081 0.000 2.332 105 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 105 V C 2.205 178.248 176.094 -0.086 0.000 1.055 105 V CA 1.832 64.090 62.300 -0.071 0.000 1.038 105 V CB -0.619 31.152 31.823 -0.086 0.000 0.651 105 V HN 0.345 nan 8.190 nan 0.000 0.450 106 R N 0.411 120.813 120.500 -0.163 0.000 2.097 106 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 106 R C 2.334 178.617 176.300 -0.028 0.000 1.135 106 R CA 1.458 57.481 56.100 -0.130 0.000 0.934 106 R CB -0.784 29.393 30.300 -0.204 0.000 0.846 106 R HN 0.403 nan 8.270 nan 0.000 0.431 107 K N 1.300 121.682 120.400 -0.030 0.000 2.000 107 K HA -0.145 4.175 4.320 -0.000 0.000 0.218 107 K C 1.966 178.578 176.600 0.020 0.000 1.053 107 K CA 1.333 57.619 56.287 -0.002 0.000 0.946 107 K CB -0.420 32.066 32.500 -0.023 0.000 0.723 107 K HN 0.097 nan 8.250 nan 0.000 0.446 108 K N 0.042 120.447 120.400 0.009 0.000 2.052 108 K HA -0.160 4.160 4.320 -0.000 0.000 0.215 108 K C 2.288 178.920 176.600 0.054 0.000 1.053 108 K CA 1.809 58.113 56.287 0.029 0.000 0.934 108 K CB -1.181 31.334 32.500 0.025 0.000 0.717 108 K HN 0.442 nan 8.250 nan 0.000 0.450 109 G N 1.488 110.318 108.800 0.049 0.000 2.459 109 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 109 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 109 G C 1.716 176.670 174.900 0.089 0.000 1.183 109 G CA 0.859 46.001 45.100 0.070 0.000 0.776 109 G HN 0.271 nan 8.290 nan 0.000 0.552 110 L N 0.543 121.825 121.223 0.098 0.000 2.012 110 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 110 L C 3.328 180.306 176.870 0.181 0.000 1.073 110 L CA 1.623 56.540 54.840 0.129 0.000 0.748 110 L CB -0.389 41.765 42.059 0.158 0.000 0.891 110 L HN 0.317 nan 8.230 nan 0.000 0.431 111 A N -0.318 122.622 122.820 0.199 0.000 1.849 111 A HA -0.354 3.966 4.320 -0.000 0.000 0.217 111 A C 2.263 179.946 177.584 0.165 0.000 1.202 111 A CA 2.433 54.602 52.037 0.219 0.000 0.629 111 A CB -0.851 18.217 19.000 0.115 0.000 0.834 111 A HN 0.500 nan 8.150 nan 0.000 0.447 112 M N -0.696 118.973 119.600 0.115 0.000 2.116 112 M HA -0.296 4.184 4.480 -0.000 0.000 0.255 112 M C 2.313 178.670 176.300 0.095 0.000 1.075 112 M CA 1.910 57.269 55.300 0.099 0.000 1.087 112 M CB -0.327 32.326 32.600 0.088 0.000 1.340 112 M HN 0.549 nan 8.290 nan 0.000 0.402 113 A N -0.852 122.022 122.820 0.089 0.000 1.832 113 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 113 A C 2.058 179.672 177.584 0.051 0.000 1.200 113 A CA 1.864 53.940 52.037 0.065 0.000 0.610 113 A CB -1.153 17.878 19.000 0.051 0.000 0.842 113 A HN 0.314 nan 8.150 nan 0.000 0.444 114 V N 0.182 120.115 119.914 0.033 0.000 2.252 114 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 114 V C 3.059 179.213 176.094 0.100 0.000 1.056 114 V CA 2.237 64.542 62.300 0.009 0.000 1.022 114 V CB -1.592 30.174 31.823 -0.096 0.000 0.641 114 V HN 0.684 nan 8.190 nan 0.000 0.445 115 A N 0.416 123.325 122.820 0.147 0.000 1.873 115 A HA -0.451 3.869 4.320 -0.000 0.000 0.219 115 A C 2.049 179.693 177.584 0.101 0.000 1.269 115 A CA 2.930 55.051 52.037 0.140 0.000 0.671 115 A CB -1.229 17.847 19.000 0.127 0.000 0.842 115 A HN 0.654 nan 8.150 nan 0.000 0.460 116 D N -1.196 119.255 120.400 0.084 0.000 2.177 116 D HA -0.247 4.393 4.640 -0.000 0.000 0.189 116 D C 2.046 178.383 176.300 0.061 0.000 1.002 116 D CA 2.112 56.153 54.000 0.067 0.000 0.845 116 D CB -0.277 40.560 40.800 0.062 0.000 0.960 116 D HN 0.254 nan 8.370 nan 0.000 0.447 117 R N 0.074 120.608 120.500 0.057 0.000 2.139 117 R HA -0.045 4.295 4.340 -0.000 0.000 0.243 117 R C 2.028 178.363 176.300 0.057 0.000 1.145 117 R CA 1.729 57.859 56.100 0.050 0.000 0.976 117 R CB -0.952 29.372 30.300 0.041 0.000 0.866 117 R HN 0.303 nan 8.270 nan 0.000 0.449 118 A N -0.330 122.534 122.820 0.074 0.000 1.898 118 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 118 A C 2.091 179.713 177.584 0.064 0.000 1.183 118 A CA 1.091 53.176 52.037 0.079 0.000 0.622 118 A CB -0.451 18.621 19.000 0.119 0.000 0.824 118 A HN 0.329 nan 8.150 nan 0.000 0.444 119 R N 0.012 120.551 120.500 0.065 0.000 2.341 119 R HA -0.094 4.246 4.340 -0.000 0.000 0.213 119 R C 1.192 177.517 176.300 0.042 0.000 1.082 119 R CA 1.358 57.490 56.100 0.053 0.000 1.017 119 R CB -0.126 30.207 30.300 0.054 0.000 0.860 119 R HN 0.672 nan 8.270 nan 0.000 0.473 120 E N -1.419 118.806 120.200 0.041 0.000 2.364 120 E HA 0.093 4.443 4.350 -0.000 0.000 0.196 120 E C 0.597 177.213 176.600 0.028 0.000 0.990 120 E CA 0.491 56.911 56.400 0.033 0.000 0.886 120 E CB 0.757 30.477 29.700 0.034 0.000 0.866 120 E HN 0.505 nan 8.360 nan 0.000 0.493 121 G N 1.891 110.709 108.800 0.031 0.000 2.140 121 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.211 121 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.211 121 G C 0.693 175.609 174.900 0.027 0.000 1.013 121 G CA 0.181 45.295 45.100 0.024 0.000 0.705 121 G HN -0.015 nan 8.290 nan 0.000 0.508 122 K N -0.935 119.486 120.400 0.036 0.000 2.373 122 K HA 0.335 4.655 4.320 -0.000 0.000 0.200 122 K C 0.892 177.523 176.600 0.052 0.000 1.054 122 K CA -0.301 56.012 56.287 0.043 0.000 1.065 122 K CB 0.420 32.946 32.500 0.043 0.000 0.886 122 K HN 0.514 nan 8.250 nan 0.000 0.546 123 L N 2.183 123.435 121.223 0.049 0.000 2.319 123 L HA 0.365 4.705 4.340 -0.000 0.000 0.280 123 L C -0.840 176.050 176.870 0.034 0.000 1.099 123 L CA -0.631 54.240 54.840 0.052 0.000 0.828 123 L CB 0.417 42.515 42.059 0.065 0.000 1.150 123 L HN -0.045 nan 8.230 nan 0.000 0.442 124 L N 6.257 127.508 121.223 0.047 0.000 2.409 124 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 124 L C -1.509 175.380 176.870 0.033 0.000 0.980 124 L CA -0.423 54.439 54.840 0.037 0.000 0.826 124 L CB 1.779 43.882 42.059 0.074 0.000 1.268 124 L HN 0.532 nan 8.230 nan 0.000 0.407 125 L N 6.439 127.641 121.223 -0.036 0.000 2.261 125 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 125 L C 0.416 177.306 176.870 0.034 0.000 1.059 125 L CA -0.861 53.947 54.840 -0.053 0.000 0.816 125 L CB 1.107 43.019 42.059 -0.245 0.000 1.191 125 L HN 0.589 nan 8.230 nan 0.000 0.431 126 V N 0.166 120.111 119.914 0.052 0.000 3.513 126 V HA 0.579 4.699 4.120 -0.000 0.000 0.297 126 V C 0.190 176.236 176.094 -0.079 0.000 1.058 126 V CA -0.039 62.274 62.300 0.022 0.000 1.003 126 V CB 1.976 33.809 31.823 0.017 0.000 1.236 126 V HN 0.801 nan 8.190 nan 0.000 0.436 127 E N -0.039 120.063 120.200 -0.162 0.000 2.768 127 E HA 0.292 4.642 4.350 -0.000 0.000 0.267 127 E C 0.775 177.256 176.600 -0.198 0.000 1.138 127 E CA 0.448 56.773 56.400 -0.125 0.000 1.914 127 E CB -0.449 29.316 29.700 0.108 0.000 2.770 127 E HN 1.242 nan 8.360 nan 0.000 1.037 128 A N 1.985 124.784 122.820 -0.035 0.000 2.500 128 A HA 0.339 4.659 4.320 -0.000 0.000 0.285 128 A C -0.853 176.850 177.584 0.198 0.000 1.183 128 A CA 0.243 52.354 52.037 0.123 0.000 0.851 128 A CB -0.944 18.188 19.000 0.220 0.000 1.091 128 A HN 0.148 nan 8.150 nan 0.000 0.521 129 F N 2.502 122.501 119.950 0.080 0.000 2.359 129 F HA 0.437 4.964 4.527 -0.000 0.000 0.370 129 F C 1.198 176.962 175.800 -0.060 0.000 1.077 129 F CA -1.053 56.808 58.000 -0.232 0.000 1.136 129 F CB 0.885 39.700 39.000 -0.308 0.000 1.387 129 F HN 0.679 nan 8.300 nan 0.000 0.468 130 A N 2.133 125.130 122.820 0.295 0.000 2.216 130 A HA 0.185 4.505 4.320 -0.000 0.000 0.214 130 A C 1.555 179.218 177.584 0.132 0.000 1.160 130 A CA 0.699 52.871 52.037 0.225 0.000 0.725 130 A CB -0.823 18.347 19.000 0.283 0.000 0.784 130 A HN 0.654 nan 8.150 nan 0.000 0.472 131 G N -0.522 108.301 108.800 0.039 0.000 2.361 131 G HA2 0.453 4.413 3.960 -0.000 0.000 0.260 131 G HA3 0.453 4.413 3.960 -0.000 0.000 0.260 131 G C -0.514 174.372 174.900 -0.024 0.000 1.261 131 G CA 0.346 45.437 45.100 -0.016 0.000 0.897 131 G HN 0.583 nan 8.290 nan 0.000 0.499 132 V N 2.986 122.899 119.914 -0.001 0.000 3.160 132 V HA 0.497 4.617 4.120 -0.000 0.000 0.310 132 V C 0.844 176.930 176.094 -0.013 0.000 1.181 132 V CA -0.765 61.533 62.300 -0.004 0.000 1.047 132 V CB 1.865 33.700 31.823 0.020 0.000 1.068 132 V HN 0.921 nan 8.190 nan 0.000 0.441 133 N N 1.944 120.636 118.700 -0.014 0.000 2.672 133 N HA -0.210 4.529 4.740 -0.000 0.000 0.247 133 N C 0.805 176.296 175.510 -0.032 0.000 1.137 133 N CA 1.705 54.744 53.050 -0.018 0.000 0.825 133 N CB -0.873 37.610 38.487 -0.007 0.000 1.165 133 N HN 1.919 nan 8.380 nan 0.000 0.578 134 G N 0.472 109.243 108.800 -0.048 0.000 2.381 134 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.281 134 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.281 134 G C -0.338 174.533 174.900 -0.049 0.000 0.984 134 G CA 0.764 45.822 45.100 -0.070 0.000 1.339 134 G HN 0.464 nan 8.290 nan 0.000 0.485 135 K N 0.699 121.085 120.400 -0.025 0.000 2.376 135 K HA 0.695 5.015 4.320 -0.000 0.000 0.257 135 K C 1.523 178.136 176.600 0.022 0.000 0.939 135 K CA -0.104 56.182 56.287 -0.003 0.000 0.809 135 K CB 0.889 33.397 32.500 0.012 0.000 1.121 135 K HN 0.072 nan 8.250 nan 0.000 0.425 136 T N 2.602 117.164 114.554 0.013 0.000 2.708 136 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 136 T C 1.118 175.882 174.700 0.105 0.000 1.037 136 T CA 1.411 63.535 62.100 0.040 0.000 1.146 136 T CB -0.073 68.797 68.868 0.003 0.000 0.865 136 T HN 0.549 nan 8.240 nan 0.000 0.435 137 K N 0.846 121.294 120.400 0.080 0.000 2.071 137 K HA -0.252 4.068 4.320 -0.000 0.000 0.217 137 K C 2.377 179.047 176.600 0.116 0.000 1.054 137 K CA 2.069 58.410 56.287 0.090 0.000 0.937 137 K CB -0.203 32.335 32.500 0.063 0.000 0.719 137 K HN 0.554 nan 8.250 nan 0.000 0.454 138 E N -0.143 120.122 120.200 0.109 0.000 2.028 138 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 138 E C 2.014 178.716 176.600 0.169 0.000 0.988 138 E CA 1.193 57.664 56.400 0.119 0.000 0.799 138 E CB -0.329 29.422 29.700 0.085 0.000 0.755 138 E HN 0.295 nan 8.360 nan 0.000 0.447 139 F N 2.027 121.995 119.950 0.030 0.000 2.161 139 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 139 F C 2.031 177.959 175.800 0.213 0.000 1.089 139 F CA 0.868 58.890 58.000 0.037 0.000 1.282 139 F CB -0.021 38.906 39.000 -0.121 0.000 1.010 139 F HN -0.036 nan 8.300 nan 0.000 0.485 140 L N 0.897 122.286 121.223 0.277 0.000 1.943 140 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 140 L C 2.828 179.772 176.870 0.124 0.000 1.074 140 L CA 2.249 57.234 54.840 0.242 0.000 0.759 140 L CB -1.976 40.225 42.059 0.237 0.000 0.888 140 L HN 0.291 nan 8.230 nan 0.000 0.433 141 A N -1.081 121.808 122.820 0.115 0.000 1.915 141 A HA -0.348 3.972 4.320 -0.000 0.000 0.220 141 A C 2.163 179.776 177.584 0.048 0.000 1.198 141 A CA 2.479 54.561 52.037 0.075 0.000 0.647 141 A CB -1.584 17.466 19.000 0.082 0.000 0.825 141 A HN 0.717 nan 8.150 nan 0.000 0.456 142 W N 0.347 121.576 121.300 -0.119 0.000 2.333 142 W HA -0.140 4.520 4.660 -0.000 0.000 0.316 142 W C 2.453 178.849 176.519 -0.205 0.000 1.215 142 W CA 2.529 59.786 57.345 -0.147 0.000 1.278 142 W CB -0.306 29.057 29.460 -0.161 0.000 1.154 142 W HN 0.367 nan 8.180 nan 0.000 0.486 143 A N 0.404 123.208 122.820 -0.027 0.000 2.076 143 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 143 A C 1.937 179.414 177.584 -0.179 0.000 1.160 143 A CA 1.970 53.924 52.037 -0.137 0.000 0.653 143 A CB -0.900 18.112 19.000 0.020 0.000 0.801 143 A HN 0.481 nan 8.150 nan 0.000 0.455 144 K N 0.176 120.496 120.400 -0.133 0.000 1.963 144 K HA -0.148 4.172 4.320 -0.000 0.000 0.216 144 K C 1.172 177.651 176.600 -0.202 0.000 1.045 144 K CA 1.713 57.930 56.287 -0.117 0.000 0.954 144 K CB -0.244 32.217 32.500 -0.066 0.000 0.732 144 K HN 0.449 nan 8.250 nan 0.000 0.442 145 E N -0.435 119.616 120.200 -0.249 0.000 2.357 145 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 145 E C 0.366 176.725 176.600 -0.402 0.000 1.177 145 E CA 0.040 56.281 56.400 -0.265 0.000 0.998 145 E CB 0.346 29.919 29.700 -0.212 0.000 1.106 145 E HN 0.414 nan 8.360 nan 0.000 0.470 146 A N -0.776 121.745 122.820 -0.497 0.000 2.259 146 A HA 0.441 4.761 4.320 -0.000 0.000 0.213 146 A C 1.712 179.127 177.584 -0.282 0.000 1.209 146 A CA 0.537 52.227 52.037 -0.579 0.000 0.910 146 A CB 0.422 18.750 19.000 -1.120 0.000 0.946 146 A HN 0.351 nan 8.150 nan 0.000 0.497 147 G N -0.630 108.049 108.800 -0.201 0.000 2.259 147 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 147 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 147 G C 0.192 175.050 174.900 -0.071 0.000 1.001 147 G CA -0.037 44.995 45.100 -0.114 0.000 0.627 147 G HN 0.463 nan 8.290 nan 0.000 0.501 148 L N 3.006 124.209 121.223 -0.033 0.000 2.462 148 L HA 0.308 4.648 4.340 -0.000 0.000 0.283 148 L C 1.370 178.216 176.870 -0.041 0.000 1.166 148 L CA 0.122 55.000 54.840 0.063 0.000 0.964 148 L CB 0.431 42.671 42.059 0.302 0.000 1.294 148 L HN 0.390 nan 8.230 nan 0.000 0.449 149 D N 1.184 121.472 120.400 -0.188 0.000 2.305 149 D HA 0.010 4.650 4.640 -0.000 0.000 0.206 149 D C 1.340 177.257 176.300 -0.637 0.000 0.974 149 D CA 0.914 54.748 54.000 -0.276 0.000 0.871 149 D CB 0.621 41.304 40.800 -0.195 0.000 0.947 149 D HN 0.595 nan 8.370 nan 0.000 0.516 150 G N 0.155 108.385 108.800 -0.950 0.000 2.229 150 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.189 150 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.189 150 G C 0.984 175.413 174.900 -0.784 0.000 1.000 150 G CA 0.493 44.548 45.100 -1.741 0.000 0.663 150 G HN 0.544 nan 8.290 nan 0.000 0.493 151 S N -0.289 115.157 115.700 -0.422 0.000 2.607 151 S HA 0.402 4.872 4.470 -0.000 0.000 0.224 151 S C 0.409 174.933 174.600 -0.126 0.000 0.969 151 S CA 0.902 58.970 58.200 -0.220 0.000 0.927 151 S CB 0.328 63.436 63.200 -0.153 0.000 0.772 151 S HN 0.611 nan 8.310 nan 0.000 0.533 152 E N 1.565 121.697 120.200 -0.113 0.000 2.290 152 E HA 0.317 4.667 4.350 -0.000 0.000 0.274 152 E C -1.182 175.505 176.600 0.145 0.000 0.889 152 E CA -0.555 55.855 56.400 0.016 0.000 0.760 152 E CB 2.160 31.873 29.700 0.022 0.000 1.206 152 E HN 0.364 nan 8.360 nan 0.000 0.419 153 S N 0.944 116.739 115.700 0.158 0.000 2.533 153 S HA 0.317 4.787 4.470 -0.000 0.000 0.282 153 S C 0.102 174.827 174.600 0.209 0.000 1.304 153 S CA -0.684 57.648 58.200 0.220 0.000 1.063 153 S CB 0.622 63.898 63.200 0.126 0.000 0.881 153 S HN 0.227 nan 8.310 nan 0.000 0.493 154 V N 4.038 124.107 119.914 0.258 0.000 2.540 154 V HA 0.393 4.513 4.120 -0.000 0.000 0.302 154 V C -0.371 175.784 176.094 0.102 0.000 1.035 154 V CA -0.938 61.485 62.300 0.205 0.000 0.873 154 V CB 1.553 33.567 31.823 0.318 0.000 0.992 154 V HN 0.886 nan 8.190 nan 0.000 0.428 155 L N 6.386 127.655 121.223 0.077 0.000 2.302 155 L HA 0.513 4.853 4.340 -0.000 0.000 0.285 155 L C -0.581 176.324 176.870 0.059 0.000 1.090 155 L CA -0.135 54.726 54.840 0.034 0.000 0.866 155 L CB 0.630 42.697 42.059 0.014 0.000 1.244 155 L HN 0.620 nan 8.230 nan 0.000 0.435 156 L N 6.541 127.785 121.223 0.034 0.000 2.278 156 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 156 L C -0.720 176.171 176.870 0.034 0.000 1.072 156 L CA 0.171 55.050 54.840 0.064 0.000 0.819 156 L CB 1.074 43.125 42.059 -0.014 0.000 1.176 156 L HN 0.389 nan 8.230 nan 0.000 0.435 157 V N 4.912 124.878 119.914 0.088 0.000 2.313 157 V HA 0.620 4.740 4.120 -0.000 0.000 0.278 157 V C 0.189 176.353 176.094 0.118 0.000 1.017 157 V CA -0.329 62.014 62.300 0.072 0.000 0.823 157 V CB 0.885 32.748 31.823 0.066 0.000 1.010 157 V HN 0.883 nan 8.190 nan 0.000 0.443 158 T N 2.705 117.310 114.554 0.085 0.000 2.816 158 T HA 0.589 4.939 4.350 -0.000 0.000 0.299 158 T C 0.971 175.709 174.700 0.062 0.000 1.230 158 T CA 0.375 62.546 62.100 0.119 0.000 1.007 158 T CB 2.014 71.010 68.868 0.214 0.000 1.289 158 T HN 0.669 nan 8.240 nan 0.000 0.508 159 G N 1.003 109.846 108.800 0.072 0.000 2.985 159 G HA2 0.082 4.042 3.960 -0.000 0.000 0.209 159 G HA3 0.082 4.042 3.960 -0.000 0.000 0.209 159 G C 0.522 175.436 174.900 0.025 0.000 1.165 159 G CA -0.218 44.906 45.100 0.041 0.000 0.776 159 G HN 0.734 nan 8.290 nan 0.000 0.541 160 N N 0.949 119.669 118.700 0.034 0.000 2.434 160 N HA 0.062 4.801 4.740 -0.000 0.000 0.273 160 N C 1.346 176.827 175.510 -0.047 0.000 1.210 160 N CA -0.131 52.925 53.050 0.009 0.000 0.992 160 N CB 0.225 38.738 38.487 0.043 0.000 1.355 160 N HN 0.210 nan 8.380 nan 0.000 0.495 161 E N 1.829 122.006 120.200 -0.039 0.000 2.169 161 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 161 E C 1.196 177.745 176.600 -0.085 0.000 1.016 161 E CA 1.129 57.495 56.400 -0.057 0.000 0.817 161 E CB 0.081 29.757 29.700 -0.039 0.000 0.736 161 E HN 0.627 nan 8.360 nan 0.000 0.462 162 L N -0.149 121.025 121.223 -0.082 0.000 2.072 162 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 162 L C 2.358 179.127 176.870 -0.169 0.000 1.079 162 L CA 1.052 55.831 54.840 -0.101 0.000 0.752 162 L CB -0.814 41.203 42.059 -0.070 0.000 0.906 162 L HN -0.007 nan 8.230 nan 0.000 0.436 163 V N -0.972 118.805 119.914 -0.228 0.000 2.515 163 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 163 V C 2.668 178.520 176.094 -0.403 0.000 1.058 163 V CA 1.070 63.126 62.300 -0.407 0.000 1.064 163 V CB -0.551 30.853 31.823 -0.698 0.000 0.675 163 V HN 0.313 nan 8.190 nan 0.000 0.461 164 R N 0.649 120.979 120.500 -0.283 0.000 2.148 164 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 164 R C 2.550 178.689 176.300 -0.268 0.000 1.120 164 R CA 2.051 57.997 56.100 -0.256 0.000 0.902 164 R CB -0.583 29.619 30.300 -0.163 0.000 0.839 164 R HN 0.433 nan 8.270 nan 0.000 0.431 165 R N -0.141 120.242 120.500 -0.196 0.000 2.134 165 R HA -0.241 4.099 4.340 -0.000 0.000 0.248 165 R C 2.232 178.410 176.300 -0.204 0.000 1.143 165 R CA 1.762 57.761 56.100 -0.168 0.000 0.957 165 R CB -0.972 29.258 30.300 -0.117 0.000 0.867 165 R HN 0.362 nan 8.270 nan 0.000 0.441 166 A N 1.562 124.246 122.820 -0.226 0.000 1.851 166 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 166 A C 2.456 179.818 177.584 -0.370 0.000 1.195 166 A CA 1.995 53.905 52.037 -0.211 0.000 0.622 166 A CB -0.702 18.214 19.000 -0.140 0.000 0.831 166 A HN 0.447 nan 8.150 nan 0.000 0.444 167 A N -1.238 121.158 122.820 -0.708 0.000 2.119 167 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 167 A C 2.017 179.194 177.584 -0.677 0.000 1.152 167 A CA 1.262 52.600 52.037 -1.165 0.000 0.708 167 A CB -0.414 17.504 19.000 -1.804 0.000 0.805 167 A HN 0.529 nan 8.150 nan 0.000 0.460 168 R N 0.534 120.765 120.500 -0.448 0.000 2.171 168 R HA -0.225 4.115 4.340 -0.000 0.000 0.232 168 R C 2.098 178.241 176.300 -0.262 0.000 1.116 168 R CA 2.278 58.196 56.100 -0.303 0.000 0.901 168 R CB -0.490 29.678 30.300 -0.219 0.000 0.850 168 R HN 0.683 nan 8.270 nan 0.000 0.431 169 N N 0.123 118.693 118.700 -0.216 0.000 2.573 169 N HA -0.114 4.626 4.740 -0.000 0.000 0.187 169 N C -0.566 174.836 175.510 -0.181 0.000 1.107 169 N CA -0.071 52.884 53.050 -0.159 0.000 0.918 169 N CB 0.079 38.500 38.487 -0.110 0.000 0.966 169 N HN -0.001 nan 8.380 nan 0.000 0.448 170 L N 2.528 123.576 121.223 -0.290 0.000 2.477 170 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 170 L C -1.081 175.581 176.870 -0.347 0.000 1.157 170 L CA -1.032 53.575 54.840 -0.389 0.000 0.889 170 L CB 0.897 42.506 42.059 -0.749 0.000 1.158 170 L HN 0.065 nan 8.230 nan 0.000 0.473 171 P HA -0.194 nan 4.420 nan 0.000 0.218 171 P C 0.864 178.180 177.300 0.027 0.000 1.148 171 P CA 1.559 64.644 63.100 -0.025 0.000 0.822 171 P CB -0.140 31.618 31.700 0.097 0.000 0.784 172 W N -0.760 120.548 121.300 0.015 0.000 3.388 172 W HA 0.487 5.147 4.660 -0.000 0.000 0.324 172 W C -0.732 175.802 176.519 0.025 0.000 1.250 172 W CA -0.368 56.991 57.345 0.024 0.000 1.809 172 W CB -0.503 28.982 29.460 0.041 0.000 1.083 172 W HN -0.329 nan 8.180 nan 0.000 0.685 173 V N 1.906 121.655 119.914 -0.275 0.000 2.656 173 V HA 0.359 4.479 4.120 -0.000 0.000 0.307 173 V C -0.361 175.620 176.094 -0.189 0.000 1.051 173 V CA -0.813 61.326 62.300 -0.268 0.000 0.893 173 V CB 2.461 33.953 31.823 -0.552 0.000 0.999 173 V HN -0.194 nan 8.190 nan 0.000 0.426 174 V N 3.430 123.275 119.914 -0.115 0.000 2.266 174 V HA 0.302 4.422 4.120 -0.000 0.000 0.271 174 V C 0.378 176.410 176.094 -0.104 0.000 1.032 174 V CA -0.340 61.903 62.300 -0.096 0.000 0.806 174 V CB 1.248 33.040 31.823 -0.051 0.000 1.052 174 V HN 0.926 nan 8.190 nan 0.000 0.449 175 T N 4.842 119.306 114.554 -0.149 0.000 2.913 175 T HA 0.628 4.978 4.350 -0.000 0.000 0.297 175 T C -0.781 173.862 174.700 -0.095 0.000 1.029 175 T CA 0.138 62.146 62.100 -0.153 0.000 1.104 175 T CB 0.660 69.400 68.868 -0.213 0.000 0.964 175 T HN 0.467 nan 8.240 nan 0.000 0.532 176 L N 3.610 124.790 121.223 -0.072 0.000 2.611 176 L HA 0.683 5.023 4.340 -0.000 0.000 0.260 176 L C -0.338 176.519 176.870 -0.022 0.000 0.924 176 L CA -0.365 54.452 54.840 -0.040 0.000 0.901 176 L CB 1.232 43.279 42.059 -0.021 0.000 1.369 176 L HN 0.803 nan 8.230 nan 0.000 0.415 177 A N 6.124 128.933 122.820 -0.018 0.000 2.386 177 A HA 0.552 4.872 4.320 -0.000 0.000 0.246 177 A C -1.845 175.750 177.584 0.019 0.000 1.089 177 A CA -0.255 51.782 52.037 -0.000 0.000 0.790 177 A CB -0.371 18.626 19.000 -0.004 0.000 1.042 177 A HN 0.721 nan 8.150 nan 0.000 0.497 178 P HA -0.080 nan 4.420 nan 0.000 0.220 178 P C 0.449 177.777 177.300 0.048 0.000 1.152 178 P CA 1.156 64.288 63.100 0.053 0.000 0.812 178 P CB 0.102 31.843 31.700 0.069 0.000 0.792 179 E N -0.185 120.036 120.200 0.036 0.000 2.516 179 E HA 0.039 4.389 4.350 -0.000 0.000 0.199 179 E C 1.944 178.562 176.600 0.030 0.000 1.069 179 E CA 0.796 57.216 56.400 0.033 0.000 0.876 179 E CB -1.141 28.572 29.700 0.022 0.000 0.843 179 E HN 0.330 nan 8.360 nan 0.000 0.530 180 G N -0.106 108.709 108.800 0.025 0.000 3.020 180 G HA2 0.031 3.991 3.960 -0.000 0.000 0.217 180 G HA3 0.031 3.991 3.960 -0.000 0.000 0.217 180 G C 0.303 175.219 174.900 0.026 0.000 1.144 180 G CA -0.479 44.632 45.100 0.019 0.000 0.760 180 G HN 0.148 nan 8.290 nan 0.000 0.548 181 L N 2.503 123.745 121.223 0.031 0.000 2.615 181 L HA 0.212 4.552 4.340 -0.000 0.000 0.284 181 L C 0.047 176.943 176.870 0.044 0.000 1.237 181 L CA 0.255 55.108 54.840 0.022 0.000 0.905 181 L CB -0.125 41.943 42.059 0.016 0.000 1.149 181 L HN 0.590 nan 8.230 nan 0.000 0.499 182 N N 1.044 119.770 118.700 0.043 0.000 2.859 182 N HA 0.335 5.075 4.740 -0.000 0.000 0.250 182 N C 0.149 175.708 175.510 0.082 0.000 1.341 182 N CA -0.418 52.681 53.050 0.081 0.000 0.881 182 N CB 0.981 39.522 38.487 0.090 0.000 1.516 182 N HN 0.203 nan 8.380 nan 0.000 0.503 183 V N -1.014 118.970 119.914 0.115 0.000 2.453 183 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 183 V C 1.843 178.000 176.094 0.104 0.000 1.048 183 V CA 1.474 63.833 62.300 0.099 0.000 1.049 183 V CB -1.222 30.667 31.823 0.110 0.000 0.672 183 V HN 0.750 nan 8.190 nan 0.000 0.457 184 Y N 2.498 122.810 120.300 0.020 0.000 2.030 184 Y HA -0.245 4.305 4.550 -0.000 0.000 0.274 184 Y C 2.371 178.272 175.900 0.003 0.000 1.153 184 Y CA 2.474 60.576 58.100 0.003 0.000 1.115 184 Y CB -0.767 37.678 38.460 -0.024 0.000 0.969 184 Y HN 0.330 nan 8.280 nan 0.000 0.488 185 D N 0.280 120.687 120.400 0.010 0.000 2.116 185 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 185 D C 2.356 178.597 176.300 -0.098 0.000 0.998 185 D CA 1.831 55.781 54.000 -0.084 0.000 0.836 185 D CB -0.363 40.444 40.800 0.013 0.000 0.951 185 D HN 0.352 nan 8.370 nan 0.000 0.449 186 I N 0.928 121.471 120.570 -0.044 0.000 2.151 186 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 186 I C 2.561 178.648 176.117 -0.050 0.000 1.080 186 I CA 0.933 62.212 61.300 -0.036 0.000 1.339 186 I CB -1.147 36.842 38.000 -0.019 0.000 1.039 186 I HN -0.054 nan 8.210 nan 0.000 0.409 187 V N 0.621 120.493 119.914 -0.070 0.000 2.379 187 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 187 V C 2.552 178.572 176.094 -0.123 0.000 1.044 187 V CA 1.179 63.437 62.300 -0.069 0.000 1.036 187 V CB -0.835 30.966 31.823 -0.036 0.000 0.664 187 V HN 0.325 nan 8.190 nan 0.000 0.453 188 R N 1.044 121.387 120.500 -0.261 0.000 2.165 188 R HA -0.163 4.177 4.340 -0.000 0.000 0.254 188 R C 1.095 177.325 176.300 -0.117 0.000 1.153 188 R CA 1.820 57.761 56.100 -0.266 0.000 0.971 188 R CB -0.789 29.291 30.300 -0.366 0.000 0.878 188 R HN 0.714 nan 8.270 nan 0.000 0.449 189 T N -2.030 112.478 114.554 -0.076 0.000 2.895 189 T HA 0.238 4.588 4.350 -0.000 0.000 0.283 189 T C 0.643 175.350 174.700 0.011 0.000 1.014 189 T CA -0.967 61.125 62.100 -0.013 0.000 1.037 189 T CB 2.338 71.208 68.868 0.004 0.000 1.006 189 T HN 0.073 nan 8.240 nan 0.000 0.468 190 E N 1.012 121.234 120.200 0.038 0.000 2.046 190 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 190 E C 0.612 177.243 176.600 0.053 0.000 0.982 190 E CA 0.738 57.163 56.400 0.042 0.000 0.800 190 E CB 0.193 29.920 29.700 0.046 0.000 0.756 190 E HN 0.474 nan 8.360 nan 0.000 0.449 191 R N 0.614 121.161 120.500 0.078 0.000 2.711 191 R HA 0.480 4.820 4.340 -0.000 0.000 0.284 191 R C -0.767 175.591 176.300 0.097 0.000 0.968 191 R CA -0.547 55.608 56.100 0.090 0.000 0.924 191 R CB 1.985 32.357 30.300 0.120 0.000 1.162 191 R HN 0.036 nan 8.270 nan 0.000 0.465 192 L N 3.076 124.352 121.223 0.089 0.000 2.325 192 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 192 L C -1.336 175.604 176.870 0.116 0.000 1.004 192 L CA -0.836 54.055 54.840 0.085 0.000 0.823 192 L CB 1.815 43.905 42.059 0.051 0.000 1.236 192 L HN 0.340 nan 8.230 nan 0.000 0.415 193 V N 6.206 126.210 119.914 0.149 0.000 2.409 193 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 193 V C -0.191 176.026 176.094 0.206 0.000 1.017 193 V CA -0.390 62.031 62.300 0.201 0.000 0.841 193 V CB 1.670 33.674 31.823 0.301 0.000 1.003 193 V HN 0.775 nan 8.190 nan 0.000 0.426 194 M N 2.062 121.773 119.600 0.186 0.000 2.457 194 M HA 0.663 5.143 4.480 -0.000 0.000 0.300 194 M C -0.988 175.411 176.300 0.166 0.000 1.141 194 M CA -0.793 54.627 55.300 0.200 0.000 0.901 194 M CB 2.065 34.801 32.600 0.225 0.000 1.687 194 M HN 0.463 nan 8.290 nan 0.000 0.449 195 D N 2.059 122.556 120.400 0.163 0.000 2.389 195 D HA 0.197 4.837 4.640 -0.000 0.000 0.247 195 D C 0.911 177.292 176.300 0.135 0.000 1.128 195 D CA -0.131 53.916 54.000 0.078 0.000 0.884 195 D CB 0.984 41.848 40.800 0.108 0.000 1.194 195 D HN 0.767 nan 8.370 nan 0.000 0.441 196 L N 2.478 123.755 121.223 0.091 0.000 2.051 196 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 196 L C 2.099 179.084 176.870 0.191 0.000 1.076 196 L CA 1.550 56.480 54.840 0.152 0.000 0.758 196 L CB -0.739 41.346 42.059 0.043 0.000 0.890 196 L HN 0.633 nan 8.230 nan 0.000 0.433 197 D N 0.775 121.250 120.400 0.125 0.000 2.303 197 D HA -0.324 4.316 4.640 -0.000 0.000 0.190 197 D C 1.983 178.366 176.300 0.139 0.000 1.011 197 D CA 2.569 56.637 54.000 0.113 0.000 0.860 197 D CB 0.221 41.080 40.800 0.097 0.000 0.961 197 D HN 0.368 nan 8.370 nan 0.000 0.453 198 A N -0.509 122.411 122.820 0.167 0.000 1.929 198 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 198 A C 2.127 179.857 177.584 0.245 0.000 1.176 198 A CA 1.293 53.434 52.037 0.173 0.000 0.628 198 A CB -1.356 17.741 19.000 0.161 0.000 0.816 198 A HN 0.562 nan 8.150 nan 0.000 0.444 199 W N 0.956 122.333 121.300 0.129 0.000 2.421 199 W HA -0.114 4.545 4.660 -0.000 0.000 0.270 199 W C 2.007 178.639 176.519 0.189 0.000 1.233 199 W CA 1.635 59.106 57.345 0.210 0.000 1.226 199 W CB 0.131 29.680 29.460 0.148 0.000 1.121 199 W HN 0.569 nan 8.180 nan 0.000 0.579 200 E N -0.696 119.628 120.200 0.206 0.000 2.033 200 E HA -0.191 4.159 4.350 -0.000 0.000 0.189 200 E C 2.144 178.714 176.600 -0.051 0.000 0.979 200 E CA 1.477 57.903 56.400 0.043 0.000 0.802 200 E CB -0.629 29.119 29.700 0.080 0.000 0.763 200 E HN 0.007 nan 8.360 nan 0.000 0.449 201 V N 0.675 120.601 119.914 0.019 0.000 2.469 201 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 201 V C 1.919 178.003 176.094 -0.016 0.000 1.064 201 V CA 2.022 64.324 62.300 0.003 0.000 1.066 201 V CB -0.608 31.240 31.823 0.041 0.000 0.667 201 V HN 0.488 nan 8.190 nan 0.000 0.461 202 F N 0.796 120.646 119.950 -0.167 0.000 2.098 202 F HA -0.085 4.442 4.527 -0.000 0.000 0.294 202 F C 2.287 177.887 175.800 -0.334 0.000 1.107 202 F CA 1.869 59.728 58.000 -0.236 0.000 1.234 202 F CB -0.774 38.048 39.000 -0.297 0.000 1.002 202 F HN 0.105 nan 8.300 nan 0.000 0.472 203 Q N 0.684 119.884 119.800 -1.000 0.000 2.576 203 Q HA -0.185 4.155 4.340 -0.000 0.000 0.218 203 Q C 1.245 176.911 176.000 -0.557 0.000 0.983 203 Q CA 0.892 56.078 55.803 -1.028 0.000 0.920 203 Q CB -0.704 27.531 28.738 -0.838 0.000 0.973 203 Q HN 0.609 nan 8.270 nan 0.000 0.528 204 N N -0.664 117.808 118.700 -0.380 0.000 2.210 204 N HA 0.037 4.777 4.740 -0.000 0.000 0.203 204 N C 1.198 176.605 175.510 -0.170 0.000 1.175 204 N CA -0.040 52.881 53.050 -0.215 0.000 0.894 204 N CB 0.552 38.962 38.487 -0.128 0.000 1.041 204 N HN 0.019 nan 8.380 nan 0.000 0.506 205 R N 0.361 120.749 120.500 -0.186 0.000 2.148 205 R HA 0.171 4.511 4.340 -0.000 0.000 0.223 205 R C -0.025 176.187 176.300 -0.147 0.000 1.088 205 R CA 1.063 57.098 56.100 -0.108 0.000 0.985 205 R CB 0.219 30.505 30.300 -0.022 0.000 0.880 205 R HN 0.195 nan 8.270 nan 0.000 0.451 206 I N -3.989 116.419 120.570 -0.271 0.000 2.752 206 I HA 0.383 4.553 4.170 -0.000 0.000 0.295 206 I C 0.712 176.641 176.117 -0.312 0.000 1.219 206 I CA -0.878 60.274 61.300 -0.247 0.000 1.030 206 I CB 2.313 40.171 38.000 -0.237 0.000 1.259 206 I HN -0.148 nan 8.210 nan 0.000 0.423 207 G N 2.490 111.165 108.800 -0.208 0.000 2.595 207 G HA2 0.608 4.568 3.960 -0.000 0.000 0.213 207 G HA3 0.608 4.568 3.960 -0.000 0.000 0.213 207 G C 0.432 175.233 174.900 -0.166 0.000 1.141 207 G CA 0.492 45.479 45.100 -0.189 0.000 0.806 207 G HN 1.100 nan 8.290 nan 0.000 0.530 208 G N 0.000 108.718 108.800 -0.137 0.000 5.446 208 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925