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 1k66_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVGNATQPLL VVEDSDEDFS TFQRLLQREG VVNPIYRCIT GDQALDFLYQ DATA SEQUENCE TGSYCNPDIA PRPAVILLDL NLPGTDGREV LQEIKQDEVL KKIPVVIMTT DATA SEQUENCE SSNPKDIEIC YSYSISSYIV KPLEIDRLTE TVQTFIKYWL DIVVLPEMG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 V N 0.384 120.303 119.914 0.008 0.000 3.049 2 V HA 0.893 5.013 4.120 -0.000 0.000 0.309 2 V C 0.383 176.490 176.094 0.022 0.000 1.148 2 V CA 1.383 63.690 62.300 0.013 0.000 0.990 2 V CB 1.666 33.499 31.823 0.015 0.000 1.039 2 V HN 3.089 nan 8.190 nan 0.000 0.430 3 G N 3.700 112.514 108.800 0.024 0.000 2.610 3 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.304 3 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.304 3 G C -1.043 173.877 174.900 0.032 0.000 1.309 3 G CA 0.018 45.139 45.100 0.035 0.000 0.906 3 G HN 1.325 nan 8.290 nan 0.000 0.521 4 N N 0.248 118.974 118.700 0.043 0.000 2.399 4 N HA 0.572 5.311 4.740 -0.000 0.000 0.284 4 N C 1.037 176.579 175.510 0.053 0.000 1.025 4 N CA 0.395 53.469 53.050 0.041 0.000 0.885 4 N CB 1.684 40.195 38.487 0.039 0.000 1.339 4 N HN 1.335 nan 8.380 nan 0.000 0.487 5 A N 2.139 124.987 122.820 0.046 0.000 2.178 5 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 5 A C 1.593 179.218 177.584 0.068 0.000 1.157 5 A CA 1.923 53.993 52.037 0.054 0.000 0.689 5 A CB -0.500 18.525 19.000 0.042 0.000 0.787 5 A HN 0.761 nan 8.150 nan 0.000 0.465 6 T N -3.368 111.223 114.554 0.061 0.000 3.086 6 T HA 0.197 4.546 4.350 -0.000 0.000 0.250 6 T C 0.505 175.248 174.700 0.073 0.000 1.074 6 T CA -0.039 62.100 62.100 0.064 0.000 0.988 6 T CB -0.066 68.829 68.868 0.045 0.000 0.988 6 T HN 0.475 nan 8.240 nan 0.000 0.530 7 Q N 2.537 122.386 119.800 0.081 0.000 2.506 7 Q HA 0.365 4.705 4.340 -0.000 0.000 0.242 7 Q C -2.845 173.229 176.000 0.122 0.000 1.060 7 Q CA -2.292 53.563 55.803 0.087 0.000 0.826 7 Q CB 1.531 30.313 28.738 0.074 0.000 1.169 7 Q HN 0.294 nan 8.270 nan 0.000 0.521 8 P HA -0.000 nan 4.420 nan 0.000 0.271 8 P C -1.089 176.325 177.300 0.190 0.000 1.218 8 P CA -0.423 62.813 63.100 0.228 0.000 0.780 8 P CB 0.553 32.404 31.700 0.252 0.000 0.901 9 L N 4.120 125.483 121.223 0.233 0.000 2.298 9 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 9 L C -1.320 175.657 176.870 0.179 0.000 1.013 9 L CA -0.785 54.169 54.840 0.191 0.000 0.824 9 L CB 0.941 43.145 42.059 0.242 0.000 1.221 9 L HN 0.126 nan 8.230 nan 0.000 0.418 10 L N 6.719 127.977 121.223 0.058 0.000 2.264 10 L HA 0.598 4.938 4.340 -0.000 0.000 0.289 10 L C -1.038 175.783 176.870 -0.082 0.000 1.044 10 L CA -0.037 54.763 54.840 -0.066 0.000 0.807 10 L CB 1.393 43.309 42.059 -0.237 0.000 1.192 10 L HN 0.430 nan 8.230 nan 0.000 0.425 11 V N 6.293 126.172 119.914 -0.057 0.000 2.357 11 V HA 0.368 4.488 4.120 -0.000 0.000 0.284 11 V C -0.251 175.747 176.094 -0.159 0.000 1.018 11 V CA -0.680 61.573 62.300 -0.078 0.000 0.841 11 V CB 1.576 33.462 31.823 0.106 0.000 0.991 11 V HN 0.504 nan 8.190 nan 0.000 0.437 12 V N 4.529 124.327 119.914 -0.193 0.000 2.288 12 V HA 0.525 4.644 4.120 -0.000 0.000 0.266 12 V C -0.163 175.823 176.094 -0.179 0.000 1.048 12 V CA -0.266 61.914 62.300 -0.200 0.000 0.842 12 V CB 0.912 32.618 31.823 -0.194 0.000 1.064 12 V HN 0.957 nan 8.190 nan 0.000 0.472 13 E N 3.303 123.402 120.200 -0.170 0.000 2.274 13 E HA 0.311 4.661 4.350 -0.000 0.000 0.269 13 E C 0.242 176.767 176.600 -0.125 0.000 0.891 13 E CA -0.514 55.810 56.400 -0.126 0.000 0.784 13 E CB 1.713 31.383 29.700 -0.050 0.000 1.225 13 E HN 0.566 nan 8.360 nan 0.000 0.412 14 D N 2.116 122.457 120.400 -0.098 0.000 2.346 14 D HA -0.024 4.616 4.640 -0.000 0.000 0.206 14 D C 0.205 176.474 176.300 -0.052 0.000 1.001 14 D CA -0.063 53.885 54.000 -0.086 0.000 0.871 14 D CB 0.305 41.058 40.800 -0.078 0.000 0.943 14 D HN 0.183 nan 8.370 nan 0.000 0.518 15 S N 0.725 116.409 115.700 -0.028 0.000 2.448 15 S HA 0.073 4.542 4.470 -0.000 0.000 0.279 15 S C 0.620 175.249 174.600 0.048 0.000 1.195 15 S CA -0.562 57.639 58.200 0.002 0.000 1.051 15 S CB 0.968 64.169 63.200 0.001 0.000 0.948 15 S HN -0.097 nan 8.310 nan 0.000 0.493 16 D N 3.758 124.185 120.400 0.044 0.000 2.117 16 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 16 D C 1.729 178.101 176.300 0.120 0.000 0.987 16 D CA 1.206 55.260 54.000 0.090 0.000 0.829 16 D CB 0.096 40.929 40.800 0.054 0.000 0.961 16 D HN 0.641 nan 8.370 nan 0.000 0.460 17 E N 0.809 121.050 120.200 0.069 0.000 2.072 17 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 17 E C 1.695 178.329 176.600 0.057 0.000 0.985 17 E CA 0.696 57.128 56.400 0.053 0.000 0.801 17 E CB -0.272 29.446 29.700 0.029 0.000 0.750 17 E HN 0.310 nan 8.360 nan 0.000 0.452 18 D N 0.121 120.556 120.400 0.058 0.000 2.097 18 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 18 D C 1.771 178.122 176.300 0.084 0.000 0.989 18 D CA 0.643 54.671 54.000 0.046 0.000 0.827 18 D CB -0.403 40.405 40.800 0.013 0.000 0.966 18 D HN 0.113 nan 8.370 nan 0.000 0.456 19 F N 1.105 121.052 119.950 -0.004 0.000 2.134 19 F HA -0.180 4.348 4.527 0.001 0.000 0.299 19 F C 2.565 178.419 175.800 0.091 0.000 1.097 19 F CA 1.535 59.556 58.000 0.035 0.000 1.264 19 F CB -0.435 38.563 39.000 -0.003 0.000 1.001 19 F HN -0.151 nan 8.300 nan 0.000 0.479 20 S N -0.807 114.907 115.700 0.024 0.000 2.356 20 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 20 S C 2.071 176.603 174.600 -0.114 0.000 1.032 20 S CA 2.078 60.238 58.200 -0.067 0.000 1.005 20 S CB -0.739 62.484 63.200 0.039 0.000 0.867 20 S HN 0.534 nan 8.310 nan 0.000 0.449 21 T N 1.401 115.928 114.554 -0.045 0.000 2.746 21 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 21 T C 1.350 176.013 174.700 -0.062 0.000 1.039 21 T CA 1.539 63.616 62.100 -0.039 0.000 1.142 21 T CB -0.553 68.315 68.868 -0.000 0.000 0.866 21 T HN 0.530 nan 8.240 nan 0.000 0.444 22 F N 1.745 121.564 119.950 -0.218 0.000 2.102 22 F HA -0.120 4.408 4.527 0.000 0.000 0.298 22 F C 2.661 178.277 175.800 -0.306 0.000 1.105 22 F CA 1.696 59.544 58.000 -0.252 0.000 1.239 22 F CB -0.505 38.325 39.000 -0.284 0.000 0.991 22 F HN 0.098 nan 8.300 nan 0.000 0.474 23 Q N 0.230 119.749 119.800 -0.469 0.000 2.096 23 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 23 Q C 2.390 178.172 176.000 -0.363 0.000 0.982 23 Q CA 1.924 57.407 55.803 -0.535 0.000 0.850 23 Q CB -0.174 28.187 28.738 -0.628 0.000 0.901 23 Q HN 0.430 nan 8.270 nan 0.000 0.422 24 R N -0.151 120.193 120.500 -0.261 0.000 2.096 24 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 24 R C 2.417 178.607 176.300 -0.183 0.000 1.127 24 R CA 1.250 57.245 56.100 -0.175 0.000 0.968 24 R CB -0.227 30.004 30.300 -0.116 0.000 0.861 24 R HN 0.320 nan 8.270 nan 0.000 0.440 25 L N 0.164 121.250 121.223 -0.228 0.000 2.083 25 L HA -0.197 4.142 4.340 -0.000 0.000 0.209 25 L C 2.061 178.787 176.870 -0.239 0.000 1.083 25 L CA 0.846 55.563 54.840 -0.206 0.000 0.752 25 L CB -0.286 41.652 42.059 -0.202 0.000 0.899 25 L HN 0.156 nan 8.230 nan 0.000 0.433 26 L N -0.674 120.325 121.223 -0.373 0.000 2.093 26 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 26 L C 2.588 179.356 176.870 -0.171 0.000 1.085 26 L CA 1.617 56.278 54.840 -0.299 0.000 0.755 26 L CB -0.553 41.263 42.059 -0.406 0.000 0.904 26 L HN 0.240 nan 8.230 nan 0.000 0.435 27 Q N -1.254 118.446 119.800 -0.167 0.000 2.167 27 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 27 Q C 2.156 178.109 176.000 -0.078 0.000 0.970 27 Q CA 0.801 56.541 55.803 -0.105 0.000 0.855 27 Q CB -0.047 28.631 28.738 -0.100 0.000 0.911 27 Q HN 0.303 nan 8.270 nan 0.000 0.438 28 R N 0.604 121.053 120.500 -0.085 0.000 2.189 28 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 28 R C 1.223 177.495 176.300 -0.046 0.000 1.092 28 R CA 0.831 56.895 56.100 -0.059 0.000 0.989 28 R CB 0.075 30.340 30.300 -0.058 0.000 0.876 28 R HN 0.277 nan 8.270 nan 0.000 0.457 29 E N -0.635 119.533 120.200 -0.052 0.000 2.479 29 E HA 0.095 4.445 4.350 -0.000 0.000 0.193 29 E C 0.810 177.396 176.600 -0.023 0.000 1.049 29 E CA 0.411 56.793 56.400 -0.031 0.000 0.870 29 E CB 0.276 29.962 29.700 -0.024 0.000 0.944 29 E HN 0.421 nan 8.360 nan 0.000 0.492 30 G N 1.397 110.178 108.800 -0.031 0.000 2.176 30 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.252 30 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.252 30 G C 0.425 175.317 174.900 -0.014 0.000 1.024 30 G CA 0.365 45.452 45.100 -0.021 0.000 0.755 30 G HN 0.172 nan 8.290 nan 0.000 0.507 31 V N 0.634 120.536 119.914 -0.019 0.000 2.599 31 V HA 0.215 4.335 4.120 -0.000 0.000 0.300 31 V C 1.906 178.002 176.094 0.004 0.000 1.034 31 V CA 0.677 62.977 62.300 -0.001 0.000 1.115 31 V CB 1.389 33.209 31.823 -0.004 0.000 0.934 31 V HN 0.996 nan 8.190 nan 0.000 0.485 32 V N 1.433 121.359 119.914 0.019 0.000 3.660 32 V HA 0.240 4.360 4.120 -0.000 0.000 0.276 32 V C 0.776 176.894 176.094 0.040 0.000 1.317 32 V CA -0.270 62.044 62.300 0.022 0.000 1.097 32 V CB -0.799 31.037 31.823 0.022 0.000 0.863 32 V HN 0.803 nan 8.190 nan 0.000 0.438 33 N N 3.760 122.494 118.700 0.058 0.000 2.454 33 N HA 0.245 4.985 4.740 -0.000 0.000 0.260 33 N C -2.502 173.060 175.510 0.087 0.000 1.218 33 N CA -0.669 52.434 53.050 0.088 0.000 0.904 33 N CB 0.094 38.650 38.487 0.116 0.000 1.065 33 N HN 0.383 nan 8.380 nan 0.000 0.462 34 P HA 0.134 nan 4.420 nan 0.000 0.276 34 P C -0.577 176.775 177.300 0.087 0.000 1.235 34 P CA 0.113 63.250 63.100 0.061 0.000 0.772 34 P CB 0.706 32.476 31.700 0.117 0.000 0.871 35 I N 4.118 124.678 120.570 -0.017 0.000 2.336 35 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 35 I C -0.124 175.948 176.117 -0.075 0.000 0.991 35 I CA -0.789 60.557 61.300 0.078 0.000 1.227 35 I CB 0.556 38.643 38.000 0.146 0.000 1.366 35 I HN 0.279 nan 8.210 nan 0.000 0.466 36 Y N 5.371 125.734 120.300 0.106 0.000 2.352 36 Y HA 0.538 5.087 4.550 -0.000 0.000 0.339 36 Y C 0.115 175.958 175.900 -0.094 0.000 0.992 36 Y CA -0.649 57.471 58.100 0.034 0.000 1.100 36 Y CB 1.648 40.136 38.460 0.046 0.000 1.192 36 Y HN 0.463 nan 8.280 nan 0.000 0.458 37 R N 2.662 123.130 120.500 -0.053 0.000 2.562 37 R HA 0.769 5.109 4.340 -0.000 0.000 0.298 37 R C -1.768 174.376 176.300 -0.261 0.000 0.961 37 R CA -0.334 55.599 56.100 -0.278 0.000 0.881 37 R CB 1.000 30.857 30.300 -0.739 0.000 1.159 37 R HN 0.821 nan 8.270 nan 0.000 0.450 38 C N 4.698 123.828 119.300 -0.284 0.000 2.507 38 C HA 0.472 4.932 4.460 -0.000 0.000 0.319 38 C C 1.519 176.379 174.990 -0.217 0.000 1.208 38 C CA -0.588 58.295 59.018 -0.224 0.000 1.619 38 C CB 1.275 28.870 27.740 -0.241 0.000 2.230 38 C HN 0.944 nan 8.230 nan 0.000 0.492 39 I N 1.286 121.751 120.570 -0.174 0.000 2.927 39 I HA 0.030 4.199 4.170 -0.000 0.000 0.268 39 I C 1.368 177.405 176.117 -0.134 0.000 1.153 39 I CA 0.785 61.991 61.300 -0.157 0.000 1.459 39 I CB 0.072 37.992 38.000 -0.133 0.000 1.149 39 I HN 0.797 nan 8.210 nan 0.000 0.443 40 T N -2.277 112.197 114.554 -0.133 0.000 2.952 40 T HA 0.441 4.790 4.350 -0.000 0.000 0.286 40 T C 1.066 175.681 174.700 -0.142 0.000 1.024 40 T CA -0.235 61.783 62.100 -0.136 0.000 1.029 40 T CB 1.856 70.629 68.868 -0.158 0.000 1.094 40 T HN 0.172 nan 8.240 nan 0.000 0.515 41 G N 0.196 108.917 108.800 -0.132 0.000 2.422 41 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.218 41 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.218 41 G C 1.067 175.893 174.900 -0.123 0.000 1.140 41 G CA 0.425 45.455 45.100 -0.116 0.000 0.775 41 G HN 0.837 nan 8.290 nan 0.000 0.545 42 D N 0.543 120.829 120.400 -0.190 0.000 2.144 42 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 42 D C 2.537 178.684 176.300 -0.256 0.000 0.984 42 D CA 0.939 54.765 54.000 -0.289 0.000 0.834 42 D CB -0.069 40.394 40.800 -0.562 0.000 0.955 42 D HN 0.395 nan 8.370 nan 0.000 0.465 43 Q N 0.656 120.327 119.800 -0.215 0.000 2.079 43 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 43 Q C 2.322 178.339 176.000 0.027 0.000 0.974 43 Q CA 1.248 57.015 55.803 -0.060 0.000 0.840 43 Q CB -0.105 28.599 28.738 -0.057 0.000 0.898 43 Q HN 0.195 nan 8.270 nan 0.000 0.430 44 A N 0.931 123.720 122.820 -0.051 0.000 1.883 44 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 44 A C 2.068 179.672 177.584 0.032 0.000 1.186 44 A CA 1.277 53.277 52.037 -0.062 0.000 0.624 44 A CB -0.761 18.168 19.000 -0.119 0.000 0.822 44 A HN 0.297 nan 8.150 nan 0.000 0.444 45 L N -0.995 120.260 121.223 0.052 0.000 2.056 45 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 45 L C 2.398 179.422 176.870 0.256 0.000 1.078 45 L CA 1.819 56.752 54.840 0.155 0.000 0.749 45 L CB -0.604 41.561 42.059 0.176 0.000 0.901 45 L HN 0.469 nan 8.230 nan 0.000 0.433 46 D N -0.346 120.193 120.400 0.231 0.000 2.117 46 D HA -0.264 4.376 4.640 -0.000 0.000 0.197 46 D C 1.999 178.435 176.300 0.227 0.000 0.987 46 D CA 1.104 55.261 54.000 0.263 0.000 0.829 46 D CB 0.004 41.006 40.800 0.336 0.000 0.961 46 D HN 0.179 nan 8.370 nan 0.000 0.460 47 F N 0.593 120.572 119.950 0.048 0.000 2.102 47 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 47 F C 1.857 177.628 175.800 -0.047 0.000 1.105 47 F CA 1.257 59.253 58.000 -0.008 0.000 1.239 47 F CB -0.285 38.695 39.000 -0.033 0.000 0.991 47 F HN -0.004 nan 8.300 nan 0.000 0.474 48 L N -1.472 119.911 121.223 0.266 0.000 2.093 48 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 48 L C 1.949 178.754 176.870 -0.108 0.000 1.085 48 L CA 1.108 55.968 54.840 0.034 0.000 0.755 48 L CB -0.766 41.207 42.059 -0.142 0.000 0.904 48 L HN 0.121 nan 8.230 nan 0.000 0.435 49 Y N -0.067 120.260 120.300 0.046 0.000 2.511 49 Y HA 0.010 4.560 4.550 -0.000 0.000 0.279 49 Y C 0.921 176.814 175.900 -0.011 0.000 1.157 49 Y CA -0.379 57.730 58.100 0.015 0.000 1.300 49 Y CB -0.219 38.254 38.460 0.022 0.000 1.052 49 Y HN 0.197 nan 8.280 nan 0.000 0.529 50 Q N -0.787 119.066 119.800 0.089 0.000 2.457 50 Q HA -0.273 4.067 4.340 -0.000 0.000 0.283 50 Q C 0.981 177.000 176.000 0.032 0.000 1.234 50 Q CA 0.808 56.610 55.803 -0.002 0.000 0.877 50 Q CB -2.161 26.552 28.738 -0.042 0.000 1.250 50 Q HN 0.415 nan 8.270 nan 0.000 0.481 51 T N -1.157 113.445 114.554 0.080 0.000 2.821 51 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 51 T C 1.472 176.175 174.700 0.006 0.000 1.046 51 T CA 1.429 63.558 62.100 0.049 0.000 1.139 51 T CB -0.118 68.796 68.868 0.077 0.000 0.871 51 T HN 0.848 nan 8.240 nan 0.000 0.454 52 G N 0.491 109.296 108.800 0.009 0.000 2.159 52 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 52 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 52 G C 1.133 175.998 174.900 -0.059 0.000 0.977 52 G CA 0.652 45.739 45.100 -0.022 0.000 0.652 52 G HN 0.520 nan 8.290 nan 0.000 0.531 53 S N -1.320 114.321 115.700 -0.098 0.000 2.458 53 S HA 0.226 4.696 4.470 -0.000 0.000 0.223 53 S C 1.546 175.881 174.600 -0.442 0.000 1.019 53 S CA 1.426 59.449 58.200 -0.296 0.000 0.937 53 S CB -0.078 62.868 63.200 -0.424 0.000 0.788 53 S HN 0.591 nan 8.310 nan 0.000 0.511 54 Y N -0.452 119.858 120.300 0.017 0.000 2.452 54 Y HA 0.394 4.943 4.550 -0.000 0.000 0.262 54 Y C 0.519 176.438 175.900 0.032 0.000 1.089 54 Y CA -0.910 57.205 58.100 0.024 0.000 1.262 54 Y CB 0.535 39.014 38.460 0.032 0.000 1.236 54 Y HN 0.145 nan 8.280 nan 0.000 0.512 55 C N 0.925 120.324 119.300 0.165 0.000 2.609 55 C HA 0.316 4.776 4.460 -0.000 0.000 0.313 55 C C -0.277 174.727 174.990 0.023 0.000 1.175 55 C CA -1.609 57.475 59.018 0.109 0.000 1.434 55 C CB 1.125 28.961 27.740 0.160 0.000 2.005 55 C HN 0.299 nan 8.230 nan 0.000 0.471 56 N N 3.657 122.359 118.700 0.003 0.000 2.438 56 N HA 0.073 4.813 4.740 -0.000 0.000 0.267 56 N C -1.000 174.455 175.510 -0.093 0.000 1.222 56 N CA -1.002 52.029 53.050 -0.032 0.000 0.930 56 N CB 1.259 39.737 38.487 -0.016 0.000 1.083 56 N HN 0.477 nan 8.380 nan 0.000 0.476 57 P HA -0.094 nan 4.420 nan 0.000 0.220 57 P C 0.303 177.498 177.300 -0.174 0.000 1.148 57 P CA 0.934 63.931 63.100 -0.171 0.000 0.803 57 P CB 0.466 32.099 31.700 -0.112 0.000 0.782 58 D N 0.646 120.981 120.400 -0.107 0.000 2.218 58 D HA -0.088 4.552 4.640 -0.000 0.000 0.204 58 D C 1.645 177.896 176.300 -0.081 0.000 0.976 58 D CA 1.011 54.962 54.000 -0.081 0.000 0.853 58 D CB -0.252 40.522 40.800 -0.045 0.000 0.939 58 D HN 0.438 nan 8.370 nan 0.000 0.481 59 I N -2.949 117.567 120.570 -0.090 0.000 3.816 59 I HA 0.495 4.664 4.170 -0.000 0.000 0.334 59 I C 0.061 176.089 176.117 -0.149 0.000 1.551 59 I CA -0.546 60.733 61.300 -0.036 0.000 1.153 59 I CB 0.527 38.561 38.000 0.056 0.000 1.197 59 I HN -0.251 nan 8.210 nan 0.000 0.439 60 A N 3.293 125.864 122.820 -0.416 0.000 2.978 60 A HA 0.625 4.945 4.320 -0.000 0.000 0.341 60 A C -2.606 174.503 177.584 -0.793 0.000 1.105 60 A CA -1.191 50.237 52.037 -1.015 0.000 0.819 60 A CB -0.022 18.093 19.000 -1.475 0.000 1.080 60 A HN 0.182 nan 8.150 nan 0.000 0.476 61 P HA 0.136 nan 4.420 nan 0.000 0.272 61 P C -0.221 176.967 177.300 -0.186 0.000 1.230 61 P CA -0.416 62.509 63.100 -0.292 0.000 0.788 61 P CB 0.728 32.312 31.700 -0.193 0.000 0.949 62 R N 2.941 123.385 120.500 -0.093 0.000 2.449 62 R HA 0.192 4.532 4.340 -0.000 0.000 0.296 62 R C -1.835 174.474 176.300 0.015 0.000 1.047 62 R CA -1.283 54.805 56.100 -0.020 0.000 1.018 62 R CB -0.083 30.200 30.300 -0.029 0.000 0.962 62 R HN 0.394 nan 8.270 nan 0.000 0.428 63 P HA 0.083 nan 4.420 nan 0.000 0.277 63 P C -0.703 176.612 177.300 0.025 0.000 1.240 63 P CA -0.133 62.995 63.100 0.045 0.000 0.798 63 P CB 1.656 33.373 31.700 0.029 0.000 0.979 64 A N 2.276 125.120 122.820 0.040 0.000 2.030 64 A HA 0.239 4.559 4.320 -0.000 0.000 0.215 64 A C 0.778 178.368 177.584 0.008 0.000 1.164 64 A CA 1.056 53.114 52.037 0.034 0.000 0.697 64 A CB -0.085 18.950 19.000 0.057 0.000 0.827 64 A HN 0.424 nan 8.150 nan 0.000 0.457 65 V N -0.160 119.749 119.914 -0.009 0.000 3.012 65 V HA 0.433 4.553 4.120 -0.000 0.000 0.307 65 V C -1.227 174.818 176.094 -0.082 0.000 1.166 65 V CA -0.489 61.755 62.300 -0.094 0.000 0.974 65 V CB 2.041 33.785 31.823 -0.132 0.000 1.040 65 V HN 0.284 nan 8.190 nan 0.000 0.428 66 I N 3.999 124.480 120.570 -0.149 0.000 2.436 66 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 66 I C -1.191 174.828 176.117 -0.163 0.000 1.010 66 I CA -0.720 60.497 61.300 -0.138 0.000 1.098 66 I CB 1.942 39.853 38.000 -0.148 0.000 1.266 66 I HN 0.364 nan 8.210 nan 0.000 0.434 67 L N 7.838 128.968 121.223 -0.156 0.000 2.276 67 L HA 0.579 4.919 4.340 -0.000 0.000 0.286 67 L C -1.228 175.500 176.870 -0.236 0.000 1.024 67 L CA -0.418 54.289 54.840 -0.221 0.000 0.826 67 L CB 1.276 43.140 42.059 -0.325 0.000 1.211 67 L HN 0.494 nan 8.230 nan 0.000 0.422 68 L N 4.793 125.875 121.223 -0.235 0.000 2.356 68 L HA 0.579 4.919 4.340 -0.000 0.000 0.277 68 L C -0.902 175.829 176.870 -0.233 0.000 0.996 68 L CA -0.188 54.520 54.840 -0.219 0.000 0.822 68 L CB 1.593 43.536 42.059 -0.194 0.000 1.256 68 L HN 0.562 nan 8.230 nan 0.000 0.413 69 D N 3.523 123.799 120.400 -0.207 0.000 2.256 69 D HA 0.228 4.868 4.640 -0.000 0.000 0.250 69 D C 0.994 177.198 176.300 -0.161 0.000 1.093 69 D CA -0.098 53.787 54.000 -0.192 0.000 0.882 69 D CB 1.450 42.154 40.800 -0.160 0.000 1.185 69 D HN 0.674 nan 8.370 nan 0.000 0.437 70 L N 2.403 123.535 121.223 -0.152 0.000 2.156 70 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 70 L C 0.618 177.441 176.870 -0.078 0.000 1.095 70 L CA 0.579 55.356 54.840 -0.106 0.000 0.770 70 L CB -0.223 41.794 42.059 -0.071 0.000 0.914 70 L HN 0.259 nan 8.230 nan 0.000 0.439 71 N N 1.531 120.186 118.700 -0.076 0.000 2.420 71 N HA 0.497 5.237 4.740 -0.000 0.000 0.249 71 N C -0.808 174.659 175.510 -0.071 0.000 1.033 71 N CA 0.221 53.235 53.050 -0.059 0.000 0.944 71 N CB 1.613 40.072 38.487 -0.045 0.000 1.113 71 N HN 0.083 nan 8.380 nan 0.000 0.502 72 L N 2.446 123.627 121.223 -0.070 0.000 2.424 72 L HA 0.573 4.912 4.340 -0.000 0.000 0.258 72 L C -2.316 174.512 176.870 -0.070 0.000 0.995 72 L CA -1.881 52.912 54.840 -0.078 0.000 0.821 72 L CB 2.939 44.941 42.059 -0.095 0.000 1.383 72 L HN 0.232 nan 8.230 nan 0.000 0.410 73 P HA 0.278 nan 4.420 nan 0.000 0.274 73 P C 0.295 177.549 177.300 -0.078 0.000 1.231 73 P CA 0.518 63.579 63.100 -0.065 0.000 0.790 73 P CB 1.366 33.029 31.700 -0.063 0.000 0.951 74 G N 1.899 110.658 108.800 -0.069 0.000 2.527 74 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.268 74 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.268 74 G C -0.358 174.499 174.900 -0.071 0.000 1.175 74 G CA 0.032 45.084 45.100 -0.079 0.000 0.962 74 G HN 0.672 nan 8.290 nan 0.000 0.560 75 T N 2.962 117.467 114.554 -0.083 0.000 2.853 75 T HA 0.434 4.784 4.350 -0.000 0.000 0.298 75 T C 0.589 175.247 174.700 -0.070 0.000 0.978 75 T CA 0.854 62.915 62.100 -0.066 0.000 1.152 75 T CB 0.761 69.590 68.868 -0.064 0.000 0.914 75 T HN 0.868 nan 8.240 nan 0.000 0.539 76 D N 2.193 122.558 120.400 -0.059 0.000 2.383 76 D HA 0.181 4.821 4.640 -0.000 0.000 0.248 76 D C 1.565 177.821 176.300 -0.074 0.000 1.170 76 D CA -0.540 53.422 54.000 -0.064 0.000 0.977 76 D CB 0.584 41.355 40.800 -0.049 0.000 1.120 76 D HN 0.475 nan 8.370 nan 0.000 0.481 77 G N 0.362 109.112 108.800 -0.084 0.000 2.462 77 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 77 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 77 G C 1.580 176.421 174.900 -0.097 0.000 1.121 77 G CA 0.510 45.550 45.100 -0.101 0.000 0.758 77 G HN 0.536 nan 8.290 nan 0.000 0.559 78 R N 0.188 120.643 120.500 -0.074 0.000 2.081 78 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 78 R C 2.447 178.687 176.300 -0.099 0.000 1.131 78 R CA 1.397 57.456 56.100 -0.068 0.000 0.960 78 R CB -0.292 29.992 30.300 -0.027 0.000 0.856 78 R HN 0.418 nan 8.270 nan 0.000 0.436 79 E N 0.238 120.391 120.200 -0.078 0.000 2.107 79 E HA -0.114 4.235 4.350 -0.000 0.000 0.191 79 E C 2.052 178.598 176.600 -0.090 0.000 0.982 79 E CA 0.965 57.318 56.400 -0.078 0.000 0.809 79 E CB 0.131 29.802 29.700 -0.049 0.000 0.756 79 E HN 0.087 nan 8.360 nan 0.000 0.459 80 V N 1.470 121.332 119.914 -0.088 0.000 2.295 80 V HA -0.260 3.859 4.120 -0.000 0.000 0.246 80 V C 2.332 178.357 176.094 -0.116 0.000 1.049 80 V CA 1.518 63.769 62.300 -0.083 0.000 1.024 80 V CB -0.420 31.347 31.823 -0.093 0.000 0.648 80 V HN 0.255 nan 8.190 nan 0.000 0.447 81 L N 0.025 121.155 121.223 -0.155 0.000 2.012 81 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 81 L C 2.497 179.185 176.870 -0.303 0.000 1.073 81 L CA 2.016 56.736 54.840 -0.201 0.000 0.748 81 L CB -0.718 41.221 42.059 -0.200 0.000 0.891 81 L HN 0.345 nan 8.230 nan 0.000 0.431 82 Q N -0.808 118.753 119.800 -0.399 0.000 2.084 82 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 82 Q C 2.104 177.967 176.000 -0.229 0.000 0.978 82 Q CA 1.673 57.155 55.803 -0.535 0.000 0.844 82 Q CB -0.175 28.305 28.738 -0.429 0.000 0.898 82 Q HN 0.568 nan 8.270 nan 0.000 0.426 83 E N 0.466 120.600 120.200 -0.110 0.000 2.047 83 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 83 E C 2.083 178.705 176.600 0.037 0.000 0.987 83 E CA 0.737 57.144 56.400 0.012 0.000 0.799 83 E CB -0.097 29.652 29.700 0.081 0.000 0.752 83 E HN 0.317 nan 8.360 nan 0.000 0.449 84 I N 1.475 122.022 120.570 -0.038 0.000 2.163 84 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 84 I C 1.879 177.973 176.117 -0.038 0.000 1.085 84 I CA 1.250 62.505 61.300 -0.074 0.000 1.347 84 I CB -0.923 37.009 38.000 -0.114 0.000 1.044 84 I HN 0.001 nan 8.210 nan 0.000 0.408 85 K N 0.739 121.114 120.400 -0.042 0.000 2.555 85 K HA -0.062 4.257 4.320 -0.000 0.000 0.193 85 K C 1.649 178.288 176.600 0.065 0.000 1.032 85 K CA 0.491 56.792 56.287 0.022 0.000 1.004 85 K CB -0.033 32.504 32.500 0.063 0.000 0.804 85 K HN 0.447 nan 8.250 nan 0.000 0.496 86 Q N -0.078 119.756 119.800 0.056 0.000 2.384 86 Q HA 0.042 4.382 4.340 -0.000 0.000 0.207 86 Q C -0.178 175.874 176.000 0.085 0.000 0.904 86 Q CA 0.202 56.052 55.803 0.079 0.000 0.933 86 Q CB 0.230 29.014 28.738 0.076 0.000 1.077 86 Q HN 0.285 nan 8.270 nan 0.000 0.522 87 D N 0.349 120.802 120.400 0.088 0.000 2.249 87 D HA 0.042 4.682 4.640 -0.000 0.000 0.246 87 D C 0.893 177.228 176.300 0.058 0.000 1.114 87 D CA -0.058 54.002 54.000 0.100 0.000 0.854 87 D CB 1.182 42.055 40.800 0.121 0.000 1.132 87 D HN -0.207 nan 8.370 nan 0.000 0.461 88 E N 2.230 122.465 120.200 0.059 0.000 2.160 88 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 88 E C 1.343 177.961 176.600 0.030 0.000 0.991 88 E CA 1.110 57.536 56.400 0.043 0.000 0.810 88 E CB 0.136 29.861 29.700 0.041 0.000 0.742 88 E HN 0.447 nan 8.360 nan 0.000 0.466 89 V N -0.342 119.587 119.914 0.025 0.000 2.436 89 V HA -0.081 4.039 4.120 -0.000 0.000 0.240 89 V C 2.240 178.324 176.094 -0.018 0.000 1.040 89 V CA 1.025 63.328 62.300 0.006 0.000 1.052 89 V CB -0.391 31.435 31.823 0.005 0.000 0.707 89 V HN 0.230 nan 8.190 nan 0.000 0.469 90 L N 1.168 122.362 121.223 -0.049 0.000 2.191 90 L HA -0.161 4.178 4.340 -0.000 0.000 0.212 90 L C 2.563 179.401 176.870 -0.053 0.000 1.103 90 L CA 1.689 56.475 54.840 -0.090 0.000 0.769 90 L CB -0.780 41.160 42.059 -0.199 0.000 0.908 90 L HN 0.490 nan 8.230 nan 0.000 0.438 91 K N 0.732 121.121 120.400 -0.019 0.000 2.360 91 K HA -0.177 4.143 4.320 -0.000 0.000 0.201 91 K C 1.647 178.256 176.600 0.015 0.000 1.046 91 K CA 1.208 57.498 56.287 0.005 0.000 0.945 91 K CB -0.130 32.390 32.500 0.033 0.000 0.750 91 K HN 0.274 nan 8.250 nan 0.000 0.464 92 K N 0.784 121.190 120.400 0.010 0.000 2.365 92 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 92 K C 0.368 176.978 176.600 0.017 0.000 1.042 92 K CA 0.154 56.454 56.287 0.022 0.000 0.987 92 K CB 0.087 32.600 32.500 0.021 0.000 0.779 92 K HN 0.159 nan 8.250 nan 0.000 0.484 93 I N 3.438 124.003 120.570 -0.009 0.000 2.517 93 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 93 I C -2.275 173.819 176.117 -0.039 0.000 1.106 93 I CA -2.221 59.065 61.300 -0.023 0.000 1.402 93 I CB 0.324 38.294 38.000 -0.048 0.000 1.399 93 I HN -0.248 nan 8.210 nan 0.000 0.535 94 P HA 0.020 nan 4.420 nan 0.000 0.263 94 P C -0.771 176.399 177.300 -0.216 0.000 1.195 94 P CA 0.135 63.175 63.100 -0.100 0.000 0.762 94 P CB 0.485 32.105 31.700 -0.132 0.000 0.799 95 V N 5.623 125.436 119.914 -0.168 0.000 2.409 95 V HA 0.247 4.367 4.120 -0.000 0.000 0.291 95 V C 0.082 176.062 176.094 -0.191 0.000 1.020 95 V CA -0.573 61.618 62.300 -0.182 0.000 0.848 95 V CB 2.102 33.850 31.823 -0.125 0.000 0.990 95 V HN 0.186 nan 8.190 nan 0.000 0.430 96 V N 6.130 125.906 119.914 -0.230 0.000 2.384 96 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 96 V C -0.014 175.970 176.094 -0.184 0.000 1.020 96 V CA -0.601 61.609 62.300 -0.151 0.000 0.850 96 V CB 1.648 33.422 31.823 -0.081 0.000 0.987 96 V HN 0.574 nan 8.190 nan 0.000 0.436 97 I N 5.707 126.139 120.570 -0.231 0.000 2.416 97 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 97 I C -0.011 175.862 176.117 -0.407 0.000 1.051 97 I CA 0.174 61.244 61.300 -0.383 0.000 1.375 97 I CB 0.983 38.615 38.000 -0.613 0.000 1.407 97 I HN 0.659 nan 8.210 nan 0.000 0.516 98 M N 6.516 125.898 119.600 -0.363 0.000 2.090 98 M HA 0.370 4.850 4.480 -0.000 0.000 0.277 98 M C -0.797 175.338 176.300 -0.275 0.000 0.935 98 M CA 0.074 55.192 55.300 -0.303 0.000 0.966 98 M CB 1.493 33.911 32.600 -0.304 0.000 1.635 98 M HN 0.732 nan 8.290 nan 0.000 0.446 99 T N 0.295 114.702 114.554 -0.244 0.000 2.787 99 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 99 T C 0.806 175.469 174.700 -0.061 0.000 1.221 99 T CA 0.150 62.155 62.100 -0.159 0.000 1.006 99 T CB 1.517 70.275 68.868 -0.183 0.000 1.328 99 T HN 0.700 nan 8.240 nan 0.000 0.509 100 T N -0.659 113.878 114.554 -0.029 0.000 3.067 100 T HA 0.207 4.556 4.350 -0.000 0.000 0.257 100 T C 1.156 175.885 174.700 0.048 0.000 1.105 100 T CA 0.500 62.605 62.100 0.008 0.000 1.104 100 T CB -0.136 68.731 68.868 -0.001 0.000 0.925 100 T HN 0.483 nan 8.240 nan 0.000 0.498 101 S N 2.121 117.860 115.700 0.065 0.000 2.516 101 S HA 0.273 4.743 4.470 -0.000 0.000 0.282 101 S C 1.059 175.774 174.600 0.192 0.000 1.286 101 S CA -0.168 58.099 58.200 0.112 0.000 1.066 101 S CB 0.240 63.512 63.200 0.120 0.000 0.884 101 S HN 0.590 nan 8.310 nan 0.000 0.491 102 S N 3.342 119.109 115.700 0.112 0.000 2.650 102 S HA 0.161 4.631 4.470 -0.000 0.000 0.240 102 S C 0.102 174.710 174.600 0.013 0.000 1.007 102 S CA -0.674 57.570 58.200 0.073 0.000 0.984 102 S CB -0.490 62.742 63.200 0.053 0.000 0.910 102 S HN 0.778 nan 8.310 nan 0.000 0.509 103 N N 3.308 122.027 118.700 0.032 0.000 2.411 103 N HA 0.179 4.919 4.740 -0.000 0.000 0.261 103 N C -1.740 173.755 175.510 -0.024 0.000 1.248 103 N CA -1.263 51.794 53.050 0.011 0.000 0.885 103 N CB 0.714 39.219 38.487 0.031 0.000 1.062 103 N HN -0.051 nan 8.380 nan 0.000 0.471 104 P HA -0.188 nan 4.420 nan 0.000 0.216 104 P C 0.923 178.209 177.300 -0.024 0.000 1.150 104 P CA 1.246 64.322 63.100 -0.040 0.000 0.843 104 P CB 0.189 31.875 31.700 -0.024 0.000 0.787 105 K N 0.110 120.509 120.400 -0.000 0.000 2.057 105 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 105 K C 1.672 178.295 176.600 0.037 0.000 1.049 105 K CA 1.711 58.009 56.287 0.019 0.000 0.931 105 K CB -1.171 31.344 32.500 0.025 0.000 0.714 105 K HN -0.025 nan 8.250 nan 0.000 0.440 106 D N 0.185 120.612 120.400 0.045 0.000 2.117 106 D HA -0.121 4.518 4.640 -0.000 0.000 0.197 106 D C 2.002 178.354 176.300 0.088 0.000 0.987 106 D CA 1.320 55.381 54.000 0.101 0.000 0.829 106 D CB -0.104 40.795 40.800 0.164 0.000 0.961 106 D HN 0.265 nan 8.370 nan 0.000 0.460 107 I N 1.124 121.633 120.570 -0.102 0.000 2.179 107 I HA -0.251 3.918 4.170 -0.000 0.000 0.242 107 I C 2.282 178.435 176.117 0.060 0.000 1.088 107 I CA 1.029 62.174 61.300 -0.258 0.000 1.357 107 I CB -0.123 37.645 38.000 -0.387 0.000 1.051 107 I HN -0.127 nan 8.210 nan 0.000 0.409 108 E N 1.003 121.236 120.200 0.055 0.000 2.038 108 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 108 E C 2.187 178.854 176.600 0.113 0.000 1.000 108 E CA 1.411 57.865 56.400 0.091 0.000 0.803 108 E CB -0.509 29.214 29.700 0.039 0.000 0.750 108 E HN 0.483 nan 8.360 nan 0.000 0.448 109 I N 0.285 120.916 120.570 0.101 0.000 2.163 109 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 109 I C 2.371 178.612 176.117 0.208 0.000 1.085 109 I CA 0.919 62.297 61.300 0.130 0.000 1.347 109 I CB -0.351 37.744 38.000 0.159 0.000 1.044 109 I HN 0.132 nan 8.210 nan 0.000 0.408 110 C N 0.044 119.457 119.300 0.188 0.000 2.413 110 C HA -0.230 4.230 4.460 -0.000 0.000 0.277 110 C C 2.746 177.793 174.990 0.096 0.000 1.228 110 C CA 0.752 59.861 59.018 0.151 0.000 1.731 110 C CB -1.148 26.658 27.740 0.110 0.000 2.042 110 C HN 0.441 nan 8.230 nan 0.000 0.468 111 Y N 1.171 121.559 120.300 0.147 0.000 2.333 111 Y HA -0.139 4.410 4.550 -0.001 0.000 0.290 111 Y C 2.758 178.692 175.900 0.057 0.000 1.144 111 Y CA 1.468 59.630 58.100 0.102 0.000 1.228 111 Y CB -0.617 37.879 38.460 0.060 0.000 0.985 111 Y HN 0.279 nan 8.280 nan 0.000 0.542 112 S N -1.440 114.344 115.700 0.140 0.000 2.423 112 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 112 S C 0.996 175.516 174.600 -0.132 0.000 1.014 112 S CA 0.929 59.108 58.200 -0.036 0.000 0.965 112 S CB -0.388 62.718 63.200 -0.157 0.000 0.785 112 S HN 0.473 nan 8.310 nan 0.000 0.495 113 Y N 1.387 121.728 120.300 0.069 0.000 2.468 113 Y HA 0.284 4.834 4.550 -0.001 0.000 0.268 113 Y C 1.072 177.004 175.900 0.053 0.000 1.177 113 Y CA -0.696 57.432 58.100 0.047 0.000 1.265 113 Y CB -0.275 38.200 38.460 0.025 0.000 1.103 113 Y HN -0.007 nan 8.280 nan 0.000 0.522 114 S N 0.912 116.726 115.700 0.190 0.000 3.706 114 S HA -0.194 4.276 4.470 -0.000 0.000 0.363 114 S C 0.363 175.051 174.600 0.147 0.000 0.999 114 S CA 0.479 58.786 58.200 0.179 0.000 1.143 114 S CB -2.393 60.894 63.200 0.145 0.000 0.902 114 S HN 0.559 nan 8.310 nan 0.000 0.476 115 I N -1.500 119.124 120.570 0.090 0.000 3.112 115 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 115 I C 1.579 177.750 176.117 0.091 0.000 1.227 115 I CA -0.214 61.094 61.300 0.014 0.000 1.369 115 I CB 0.358 38.286 38.000 -0.120 0.000 1.376 115 I HN 0.063 nan 8.210 nan 0.000 0.608 116 S N 1.439 117.204 115.700 0.108 0.000 2.387 116 S HA -0.008 4.462 4.470 -0.000 0.000 0.226 116 S C 0.504 175.313 174.600 0.348 0.000 1.026 116 S CA 1.006 59.370 58.200 0.272 0.000 0.972 116 S CB -0.369 63.032 63.200 0.335 0.000 0.814 116 S HN 0.931 nan 8.310 nan 0.000 0.477 117 S N -0.869 114.968 115.700 0.229 0.000 2.597 117 S HA 0.513 4.983 4.470 -0.000 0.000 0.274 117 S C -1.745 172.932 174.600 0.128 0.000 1.132 117 S CA -0.948 57.424 58.200 0.288 0.000 0.835 117 S CB 0.989 64.417 63.200 0.381 0.000 1.092 117 S HN 0.176 nan 8.310 nan 0.000 0.457 118 Y N 1.049 121.386 120.300 0.062 0.000 2.341 118 Y HA 0.773 5.323 4.550 -0.001 0.000 0.338 118 Y C -1.016 174.932 175.900 0.080 0.000 0.965 118 Y CA -1.038 57.058 58.100 -0.006 0.000 1.108 118 Y CB 1.040 39.471 38.460 -0.049 0.000 1.180 118 Y HN 0.782 nan 8.280 nan 0.000 0.458 119 I N 6.591 127.205 120.570 0.073 0.000 2.466 119 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 119 I C -1.048 175.108 176.117 0.065 0.000 1.026 119 I CA -1.138 60.234 61.300 0.120 0.000 1.078 119 I CB 1.872 39.911 38.000 0.065 0.000 1.249 119 I HN 0.243 nan 8.210 nan 0.000 0.429 120 V N 6.470 126.482 119.914 0.163 0.000 2.461 120 V HA 0.171 4.291 4.120 -0.000 0.000 0.275 120 V C 0.410 176.533 176.094 0.050 0.000 1.047 120 V CA -0.774 61.601 62.300 0.124 0.000 0.955 120 V CB 1.084 32.999 31.823 0.153 0.000 0.988 120 V HN 0.629 nan 8.190 nan 0.000 0.471 121 K N 7.106 127.511 120.400 0.007 0.000 2.419 121 K HA 0.164 4.483 4.320 -0.000 0.000 0.282 121 K C -2.171 174.438 176.600 0.014 0.000 1.056 121 K CA -0.789 55.493 56.287 -0.008 0.000 1.035 121 K CB 0.248 32.728 32.500 -0.033 0.000 0.921 121 K HN 0.500 nan 8.250 nan 0.000 0.472 122 P HA 0.073 nan 4.420 nan 0.000 0.284 122 P C 0.268 177.578 177.300 0.017 0.000 1.253 122 P CA -0.339 62.776 63.100 0.024 0.000 0.800 122 P CB 1.096 32.815 31.700 0.031 0.000 0.961 123 L N 0.693 121.926 121.223 0.016 0.000 2.072 123 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 123 L C 0.825 177.702 176.870 0.012 0.000 1.079 123 L CA 1.154 56.001 54.840 0.012 0.000 0.752 123 L CB -0.484 41.582 42.059 0.011 0.000 0.906 123 L HN 0.396 nan 8.230 nan 0.000 0.436 124 E N 0.531 120.739 120.200 0.014 0.000 2.415 124 E HA -0.059 4.290 4.350 -0.000 0.000 0.263 124 E C 1.151 177.760 176.600 0.014 0.000 0.995 124 E CA -0.021 56.387 56.400 0.013 0.000 0.915 124 E CB 0.500 30.208 29.700 0.014 0.000 0.951 124 E HN 0.059 nan 8.360 nan 0.000 0.449 125 I N 2.198 122.774 120.570 0.011 0.000 2.226 125 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 125 I C 1.736 177.860 176.117 0.012 0.000 1.100 125 I CA 1.512 62.818 61.300 0.009 0.000 1.374 125 I CB -0.722 37.281 38.000 0.005 0.000 1.057 125 I HN 0.660 nan 8.210 nan 0.000 0.413 126 D N 0.524 120.931 120.400 0.012 0.000 2.117 126 D HA -0.245 4.395 4.640 -0.000 0.000 0.197 126 D C 2.328 178.640 176.300 0.020 0.000 0.987 126 D CA 1.150 55.158 54.000 0.013 0.000 0.829 126 D CB 0.112 40.919 40.800 0.012 0.000 0.961 126 D HN -0.047 nan 8.370 nan 0.000 0.460 127 R N -0.088 120.425 120.500 0.022 0.000 2.092 127 R HA -0.021 4.318 4.340 -0.000 0.000 0.231 127 R C 2.097 178.418 176.300 0.036 0.000 1.119 127 R CA 0.827 56.944 56.100 0.029 0.000 0.970 127 R CB -0.917 29.399 30.300 0.028 0.000 0.864 127 R HN 0.314 nan 8.270 nan 0.000 0.440 128 L N 0.015 121.258 121.223 0.032 0.000 2.093 128 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 128 L C 1.726 178.623 176.870 0.045 0.000 1.085 128 L CA 2.100 56.964 54.840 0.040 0.000 0.755 128 L CB -0.839 41.239 42.059 0.031 0.000 0.904 128 L HN 0.206 nan 8.230 nan 0.000 0.435 129 T N -0.847 113.725 114.554 0.030 0.000 2.708 129 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 129 T C 1.731 176.455 174.700 0.041 0.000 1.037 129 T CA 1.576 63.690 62.100 0.024 0.000 1.146 129 T CB -0.168 68.707 68.868 0.011 0.000 0.865 129 T HN 0.354 nan 8.240 nan 0.000 0.435 130 E N 0.748 120.974 120.200 0.043 0.000 2.077 130 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 130 E C 2.294 178.942 176.600 0.080 0.000 0.989 130 E CA 1.490 57.922 56.400 0.052 0.000 0.800 130 E CB -0.530 29.195 29.700 0.042 0.000 0.746 130 E HN 0.363 nan 8.360 nan 0.000 0.452 131 T N -0.330 114.276 114.554 0.087 0.000 2.674 131 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 131 T C 1.857 176.668 174.700 0.184 0.000 1.039 131 T CA 1.569 63.743 62.100 0.123 0.000 1.150 131 T CB -0.357 68.571 68.868 0.100 0.000 0.864 131 T HN 0.020 nan 8.240 nan 0.000 0.427 132 V N 1.399 121.406 119.914 0.155 0.000 2.358 132 V HA -0.180 3.939 4.120 -0.000 0.000 0.246 132 V C 2.590 178.811 176.094 0.210 0.000 1.047 132 V CA 1.586 63.999 62.300 0.189 0.000 1.035 132 V CB -0.694 31.175 31.823 0.076 0.000 0.658 132 V HN 0.494 nan 8.190 nan 0.000 0.452 133 Q N -0.332 119.547 119.800 0.130 0.000 2.124 133 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 133 Q C 2.350 178.441 176.000 0.152 0.000 0.977 133 Q CA 2.092 57.962 55.803 0.112 0.000 0.850 133 Q CB -0.311 28.465 28.738 0.064 0.000 0.901 133 Q HN 0.637 nan 8.270 nan 0.000 0.429 134 T N 0.587 115.242 114.554 0.168 0.000 2.857 134 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 134 T C 1.327 176.174 174.700 0.244 0.000 1.048 134 T CA 0.884 63.081 62.100 0.160 0.000 1.139 134 T CB -0.333 68.606 68.868 0.119 0.000 0.874 134 T HN 0.294 nan 8.240 nan 0.000 0.455 135 F N 1.898 121.968 119.950 0.199 0.000 2.126 135 F HA -0.083 4.443 4.527 -0.001 0.000 0.299 135 F C 1.881 177.895 175.800 0.357 0.000 1.096 135 F CA 1.043 59.252 58.000 0.348 0.000 1.255 135 F CB -0.485 38.723 39.000 0.347 0.000 0.997 135 F HN 0.079 nan 8.300 nan 0.000 0.479 136 I N 0.450 121.279 120.570 0.431 0.000 2.142 136 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 136 I C 2.426 178.601 176.117 0.097 0.000 1.078 136 I CA 1.678 63.129 61.300 0.252 0.000 1.343 136 I CB -0.548 37.575 38.000 0.206 0.000 1.046 136 I HN 0.102 nan 8.210 nan 0.000 0.405 137 K N -0.261 120.194 120.400 0.092 0.000 2.057 137 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 137 K C 2.219 178.808 176.600 -0.019 0.000 1.049 137 K CA 1.727 58.037 56.287 0.038 0.000 0.931 137 K CB -0.356 32.174 32.500 0.050 0.000 0.714 137 K HN 0.224 nan 8.250 nan 0.000 0.440 138 Y N -0.192 120.008 120.300 -0.168 0.000 2.109 138 Y HA -0.239 4.310 4.550 -0.001 0.000 0.285 138 Y C 1.818 177.428 175.900 -0.483 0.000 1.131 138 Y CA 1.587 59.469 58.100 -0.362 0.000 1.121 138 Y CB -0.305 37.860 38.460 -0.492 0.000 0.987 138 Y HN 0.089 nan 8.280 nan 0.000 0.495 139 W N -0.405 120.746 121.300 -0.249 0.000 2.453 139 W HA 0.018 4.677 4.660 -0.000 0.000 0.289 139 W C 1.868 178.243 176.519 -0.240 0.000 1.215 139 W CA 0.781 57.922 57.345 -0.341 0.000 1.297 139 W CB -0.140 28.978 29.460 -0.570 0.000 1.113 139 W HN -0.040 nan 8.180 nan 0.000 0.551 140 L N -0.598 120.641 121.223 0.027 0.000 2.567 140 L HA 0.128 4.468 4.340 -0.000 0.000 0.225 140 L C 1.275 178.143 176.870 -0.004 0.000 1.119 140 L CA 0.815 55.680 54.840 0.041 0.000 0.871 140 L CB -0.163 41.944 42.059 0.080 0.000 1.036 140 L HN -0.042 nan 8.230 nan 0.000 0.459 141 D N -0.399 119.968 120.400 -0.055 0.000 2.680 141 D HA 0.076 4.716 4.640 -0.000 0.000 0.295 141 D C 2.041 178.274 176.300 -0.112 0.000 1.097 141 D CA 0.174 54.137 54.000 -0.061 0.000 0.952 141 D CB 0.403 41.180 40.800 -0.038 0.000 1.491 141 D HN 0.026 nan 8.370 nan 0.000 0.486 142 I N 0.685 121.139 120.570 -0.194 0.000 2.270 142 I HA 0.019 4.189 4.170 -0.000 0.000 0.239 142 I C 0.600 176.532 176.117 -0.309 0.000 1.080 142 I CA 0.246 61.397 61.300 -0.249 0.000 1.383 142 I CB 0.077 37.893 38.000 -0.308 0.000 1.097 142 I HN -0.135 nan 8.210 nan 0.000 0.420 143 V N 2.316 121.937 119.914 -0.489 0.000 2.872 143 V HA -0.038 4.081 4.120 -0.000 0.000 0.307 143 V C 0.166 176.149 176.094 -0.185 0.000 1.072 143 V CA -0.023 62.020 62.300 -0.428 0.000 1.148 143 V CB 1.172 32.619 31.823 -0.626 0.000 0.954 143 V HN -0.011 nan 8.190 nan 0.000 0.490 144 V N 6.329 126.170 119.914 -0.121 0.000 2.348 144 V HA 0.333 4.453 4.120 -0.000 0.000 0.270 144 V C 0.102 176.196 176.094 -0.000 0.000 1.037 144 V CA -0.278 61.993 62.300 -0.048 0.000 0.872 144 V CB 0.948 32.748 31.823 -0.038 0.000 1.002 144 V HN 0.563 nan 8.190 nan 0.000 0.464 145 L N 7.606 128.848 121.223 0.031 0.000 2.399 145 L HA 0.503 4.843 4.340 -0.000 0.000 0.266 145 L C -1.671 175.228 176.870 0.048 0.000 1.114 145 L CA -1.677 53.205 54.840 0.071 0.000 0.804 145 L CB 0.966 43.078 42.059 0.088 0.000 1.146 145 L HN 0.443 nan 8.230 nan 0.000 0.451 146 P HA -0.032 nan 4.420 nan 0.000 0.272 146 P C -0.510 176.807 177.300 0.029 0.000 1.223 146 P CA -0.414 62.708 63.100 0.036 0.000 0.784 146 P CB 0.538 32.260 31.700 0.037 0.000 0.923 147 E N 2.670 122.883 120.200 0.022 0.000 2.126 147 E HA -0.082 4.268 4.350 -0.000 0.000 0.261 147 E C 0.289 176.899 176.600 0.017 0.000 1.180 147 E CA 0.131 56.542 56.400 0.019 0.000 1.055 147 E CB -0.726 28.983 29.700 0.014 0.000 1.088 147 E HN 0.260 nan 8.360 nan 0.000 0.444 148 M N -0.327 119.286 119.600 0.022 0.000 2.909 148 M HA -0.236 4.244 4.480 -0.000 0.000 0.182 148 M C 0.665 176.971 176.300 0.010 0.000 0.642 148 M CA 1.518 56.828 55.300 0.018 0.000 0.695 148 M CB -2.801 29.806 32.600 0.012 0.000 2.505 148 M HN 0.689 nan 8.290 nan 0.000 0.282 149 G N 0.000 108.807 108.800 0.012 0.000 5.446 149 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 149 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 149 G CA 0.000 45.104 45.100 0.006 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925