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 1v9q_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TGLGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGDFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 0 M CB 0.000 32.606 32.600 0.010 0.000 1.302 1 V N 5.732 125.641 119.914 -0.010 0.000 2.777 1 V HA 0.847 -0.347 4.120 -8.855 0.000 0.306 1 V C -2.088 173.970 176.094 -0.060 0.000 1.112 1 V CA -0.532 61.773 62.300 0.007 0.000 0.917 1 V CB 2.226 34.063 31.823 0.022 0.000 1.018 1 V HN 0.899 nan 8.190 nan 0.000 0.426 2 L N 5.228 126.393 121.223 -0.098 0.000 2.334 2 L HA 0.722 -0.251 4.340 -8.855 0.000 0.273 2 L C 0.587 177.395 176.870 -0.103 0.000 1.013 2 L CA 0.180 54.837 54.840 -0.305 0.000 0.816 2 L CB 2.218 43.675 42.059 -1.003 0.000 1.278 2 L HN 0.876 nan 8.230 nan 0.000 0.431 3 S N 0.052 115.699 115.700 -0.089 0.000 2.614 3 S HA 0.177 -0.666 4.470 -8.855 0.000 0.265 3 S C 0.950 175.620 174.600 0.117 0.000 1.303 3 S CA -0.240 57.977 58.200 0.028 0.000 1.000 3 S CB 1.032 64.232 63.200 0.000 0.000 0.935 3 S HN 0.651 nan 8.310 nan 0.000 0.551 4 E N 1.736 122.039 120.200 0.170 0.000 2.118 4 E HA -0.035 -0.998 4.350 -8.855 0.000 0.195 4 E C 1.983 178.683 176.600 0.167 0.000 0.992 4 E CA 1.916 58.450 56.400 0.222 0.000 0.804 4 E CB -1.154 28.627 29.700 0.136 0.000 0.741 4 E HN 0.849 nan 8.360 nan 0.000 0.458 5 G N 0.321 109.172 108.800 0.085 0.000 2.418 5 G HA2 -0.294 -1.647 3.960 -8.855 0.000 0.217 5 G HA3 -0.294 -1.647 3.960 -8.855 0.000 0.217 5 G C 1.472 176.396 174.900 0.040 0.000 1.158 5 G CA 0.854 45.985 45.100 0.050 0.000 0.771 5 G HN 0.375 nan 8.290 nan 0.000 0.545 6 E N -0.476 119.716 120.200 -0.012 0.000 2.077 6 E HA -0.131 -1.094 4.350 -8.855 0.000 0.193 6 E C 2.199 178.761 176.600 -0.062 0.000 0.989 6 E CA 0.692 57.036 56.400 -0.093 0.000 0.800 6 E CB -0.205 29.360 29.700 -0.224 0.000 0.746 6 E HN 0.709 nan 8.360 nan 0.000 0.452 7 W N 1.190 122.510 121.300 0.034 0.000 2.363 7 W HA -0.177 -0.832 4.660 -8.859 0.000 0.296 7 W C 2.510 179.061 176.519 0.054 0.000 1.212 7 W CA 0.287 57.655 57.345 0.039 0.000 1.260 7 W CB 0.124 29.602 29.460 0.030 0.000 1.131 7 W HN 0.060 nan 8.180 nan 0.000 0.530 8 Q N 0.154 120.119 119.800 0.274 0.000 2.167 8 Q HA -0.111 -1.084 4.340 -8.855 0.000 0.202 8 Q C 2.190 178.302 176.000 0.188 0.000 0.970 8 Q CA 1.174 57.095 55.803 0.196 0.000 0.855 8 Q CB -0.830 27.982 28.738 0.123 0.000 0.911 8 Q HN 0.457 nan 8.270 nan 0.000 0.438 9 L N -0.509 120.801 121.223 0.145 0.000 2.056 9 L HA -0.146 -1.119 4.340 -8.855 0.000 0.207 9 L C 2.363 179.379 176.870 0.244 0.000 1.078 9 L CA 0.740 55.672 54.840 0.154 0.000 0.749 9 L CB -0.541 41.563 42.059 0.074 0.000 0.901 9 L HN 0.023 nan 8.230 nan 0.000 0.433 10 V N 0.270 120.321 119.914 0.228 0.000 2.295 10 V HA -0.286 -1.479 4.120 -8.855 0.000 0.246 10 V C 2.371 178.653 176.094 0.313 0.000 1.049 10 V CA 1.669 64.136 62.300 0.278 0.000 1.024 10 V CB -0.349 31.627 31.823 0.256 0.000 0.648 10 V HN 0.353 nan 8.190 nan 0.000 0.447 11 L N -0.812 120.585 121.223 0.291 0.000 2.141 11 L HA -0.160 -1.134 4.340 -8.855 0.000 0.209 11 L C 2.529 179.544 176.870 0.242 0.000 1.094 11 L CA 1.599 56.592 54.840 0.255 0.000 0.763 11 L CB -0.759 41.417 42.059 0.195 0.000 0.908 11 L HN 0.446 nan 8.230 nan 0.000 0.437 12 H N -0.430 118.724 119.070 0.140 0.000 2.326 12 H HA -0.159 -0.915 4.556 -8.855 0.000 0.301 12 H C 2.146 177.501 175.328 0.045 0.000 1.081 12 H CA 1.904 58.003 56.048 0.085 0.000 1.334 12 H CB 0.007 29.816 29.762 0.079 0.000 1.385 12 H HN 0.024 nan 8.280 nan 0.000 0.504 13 V N 0.167 120.147 119.914 0.111 0.000 2.548 13 V HA -0.156 -1.349 4.120 -8.855 0.000 0.249 13 V C 2.034 178.018 176.094 -0.184 0.000 1.055 13 V CA 1.465 63.713 62.300 -0.087 0.000 1.065 13 V CB -0.528 31.329 31.823 0.056 0.000 0.681 13 V HN 0.666 nan 8.190 nan 0.000 0.462 14 W N 0.285 121.499 121.300 -0.143 0.000 2.402 14 W HA -0.135 -0.794 4.660 -8.865 0.000 0.286 14 W C 2.300 178.701 176.519 -0.198 0.000 1.221 14 W CA 1.415 58.661 57.345 -0.165 0.000 1.257 14 W CB -0.203 29.210 29.460 -0.078 0.000 1.120 14 W HN 0.421 nan 8.180 nan 0.000 0.551 15 A N 0.698 123.468 122.820 -0.084 0.000 1.933 15 A HA -0.231 -1.224 4.320 -8.855 0.000 0.218 15 A C 1.961 179.378 177.584 -0.277 0.000 1.175 15 A CA 1.843 53.794 52.037 -0.143 0.000 0.628 15 A CB -0.614 18.306 19.000 -0.134 0.000 0.814 15 A HN 0.291 nan 8.150 nan 0.000 0.444 16 K N -0.537 119.624 120.400 -0.399 0.000 2.103 16 K HA -0.002 -0.996 4.320 -8.855 0.000 0.204 16 K C 1.826 178.130 176.600 -0.494 0.000 1.052 16 K CA 1.150 57.178 56.287 -0.433 0.000 0.945 16 K CB -0.290 31.797 32.500 -0.689 0.000 0.722 16 K HN 0.293 nan 8.250 nan 0.000 0.443 17 V N 2.149 121.572 119.914 -0.819 0.000 2.343 17 V HA -0.237 -1.431 4.120 -8.855 0.000 0.247 17 V C 1.820 177.443 176.094 -0.786 0.000 1.051 17 V CA 1.795 63.318 62.300 -1.295 0.000 1.036 17 V CB -0.420 30.367 31.823 -1.725 0.000 0.654 17 V HN 0.337 nan 8.190 nan 0.000 0.451 18 E N 0.044 119.907 120.200 -0.563 0.000 2.401 18 E HA -0.122 -1.085 4.350 -8.855 0.000 0.199 18 E C 2.112 178.612 176.600 -0.167 0.000 1.023 18 E CA 0.914 57.144 56.400 -0.284 0.000 0.859 18 E CB -0.209 29.398 29.700 -0.154 0.000 0.780 18 E HN 0.632 nan 8.360 nan 0.000 0.523 19 A N 1.088 123.811 122.820 -0.161 0.000 2.119 19 A HA -0.088 -1.081 4.320 -8.855 0.000 0.216 19 A C 0.933 178.501 177.584 -0.027 0.000 1.152 19 A CA 0.821 52.814 52.037 -0.073 0.000 0.708 19 A CB 0.403 19.371 19.000 -0.054 0.000 0.805 19 A HN 0.088 nan 8.150 nan 0.000 0.460 20 D N -1.304 119.094 120.400 -0.004 0.000 2.978 20 D HA 0.249 -0.424 4.640 -8.855 0.000 0.268 20 D C 0.707 177.069 176.300 0.103 0.000 1.252 20 D CA -0.186 53.852 54.000 0.063 0.000 0.771 20 D CB 0.089 40.947 40.800 0.097 0.000 1.361 20 D HN -0.122 nan 8.370 nan 0.000 0.558 21 V N 1.265 121.165 119.914 -0.023 0.000 2.287 21 V HA -0.223 -1.416 4.120 -8.855 0.000 0.248 21 V C 2.654 178.744 176.094 -0.006 0.000 1.053 21 V CA 2.351 64.617 62.300 -0.057 0.000 1.027 21 V CB -0.768 31.019 31.823 -0.060 0.000 0.646 21 V HN 0.540 nan 8.190 nan 0.000 0.447 22 A N 0.477 123.292 122.820 -0.008 0.000 1.908 22 A HA -0.117 -1.110 4.320 -8.855 0.000 0.218 22 A C 2.420 179.989 177.584 -0.025 0.000 1.181 22 A CA 2.089 54.114 52.037 -0.019 0.000 0.627 22 A CB -1.267 17.718 19.000 -0.025 0.000 0.818 22 A HN 0.548 nan 8.150 nan 0.000 0.445 23 G N -1.556 107.229 108.800 -0.025 0.000 2.402 23 G HA2 -0.224 -1.577 3.960 -8.855 0.000 0.216 23 G HA3 -0.224 -1.577 3.960 -8.855 0.000 0.216 23 G C 1.516 176.348 174.900 -0.114 0.000 1.162 23 G CA 1.006 46.057 45.100 -0.082 0.000 0.777 23 G HN 0.712 nan 8.290 nan 0.000 0.539 24 H N 0.534 119.534 119.070 -0.116 0.000 2.357 24 H HA -0.069 -0.828 4.556 -8.858 0.000 0.301 24 H C 2.930 178.192 175.328 -0.110 0.000 1.082 24 H CA 1.180 57.148 56.048 -0.132 0.000 1.342 24 H CB -0.353 29.292 29.762 -0.196 0.000 1.389 24 H HN 0.401 nan 8.280 nan 0.000 0.511 25 G N 0.579 109.394 108.800 0.024 0.000 2.418 25 G HA2 -0.250 -1.603 3.960 -8.855 0.000 0.217 25 G HA3 -0.250 -1.603 3.960 -8.855 0.000 0.217 25 G C 1.630 176.501 174.900 -0.049 0.000 1.158 25 G CA 0.461 45.550 45.100 -0.019 0.000 0.771 25 G HN 0.408 nan 8.290 nan 0.000 0.545 26 Q N 0.031 119.796 119.800 -0.058 0.000 2.050 26 Q HA -0.092 -1.066 4.340 -8.855 0.000 0.202 26 Q C 2.281 178.237 176.000 -0.072 0.000 0.980 26 Q CA 1.384 57.144 55.803 -0.071 0.000 0.840 26 Q CB -0.101 28.594 28.738 -0.071 0.000 0.898 26 Q HN 0.311 nan 8.270 nan 0.000 0.424 27 D N 0.583 120.937 120.400 -0.076 0.000 2.117 27 D HA -0.135 -0.808 4.640 -8.855 0.000 0.197 27 D C 1.815 178.082 176.300 -0.054 0.000 0.987 27 D CA 1.002 54.960 54.000 -0.069 0.000 0.829 27 D CB -0.139 40.602 40.800 -0.098 0.000 0.961 27 D HN 0.230 nan 8.370 nan 0.000 0.460 28 I N 0.343 120.885 120.570 -0.047 0.000 2.202 28 I HA -0.220 -1.363 4.170 -8.855 0.000 0.242 28 I C 2.366 178.403 176.117 -0.132 0.000 1.091 28 I CA 0.713 61.989 61.300 -0.039 0.000 1.368 28 I CB -0.130 37.870 38.000 0.001 0.000 1.058 28 I HN -0.015 nan 8.210 nan 0.000 0.410 29 L N 0.240 121.344 121.223 -0.198 0.000 2.093 29 L HA -0.194 -1.167 4.340 -8.855 0.000 0.208 29 L C 2.505 179.042 176.870 -0.554 0.000 1.085 29 L CA 1.342 55.892 54.840 -0.485 0.000 0.755 29 L CB -0.417 41.421 42.059 -0.368 0.000 0.904 29 L HN 0.238 nan 8.230 nan 0.000 0.435 30 I N -0.298 120.160 120.570 -0.188 0.000 2.226 30 I HA -0.285 -1.428 4.170 -8.855 0.000 0.245 30 I C 2.812 178.891 176.117 -0.064 0.000 1.100 30 I CA 0.949 62.228 61.300 -0.034 0.000 1.374 30 I CB -0.222 37.776 38.000 -0.003 0.000 1.057 30 I HN 0.227 nan 8.210 nan 0.000 0.413 31 R N 1.455 121.894 120.500 -0.102 0.000 2.073 31 R HA -0.209 -1.182 4.340 -8.855 0.000 0.234 31 R C 2.183 178.418 176.300 -0.109 0.000 1.134 31 R CA 1.668 57.704 56.100 -0.106 0.000 0.952 31 R CB -0.802 29.444 30.300 -0.091 0.000 0.850 31 R HN 0.261 nan 8.270 nan 0.000 0.433 32 L N -0.255 120.874 121.223 -0.156 0.000 2.017 32 L HA -0.062 -1.035 4.340 -8.855 0.000 0.208 32 L C 1.784 178.643 176.870 -0.018 0.000 1.073 32 L CA 1.819 56.591 54.840 -0.113 0.000 0.745 32 L CB -0.654 41.259 42.059 -0.243 0.000 0.894 32 L HN 0.173 nan 8.230 nan 0.000 0.432 33 F N -0.141 119.835 119.950 0.043 0.000 2.293 33 F HA -0.070 -0.957 4.527 -9.024 0.000 0.300 33 F C 2.327 178.110 175.800 -0.029 0.000 1.086 33 F CA 0.768 58.785 58.000 0.028 0.000 1.375 33 F CB -0.940 38.095 39.000 0.059 0.000 1.045 33 F HN 0.074 nan 8.300 nan 0.000 0.516 34 K N -0.197 120.266 120.400 0.105 0.000 2.116 34 K HA 0.056 -0.937 4.320 -8.855 0.000 0.203 34 K C 2.182 178.714 176.600 -0.113 0.000 1.052 34 K CA 0.836 57.124 56.287 0.001 0.000 0.952 34 K CB -0.602 31.884 32.500 -0.023 0.000 0.729 34 K HN 0.136 nan 8.250 nan 0.000 0.446 35 S N 0.079 115.664 115.700 -0.193 0.000 2.395 35 S HA -0.038 -0.881 4.470 -8.855 0.000 0.225 35 S C 0.462 174.557 174.600 -0.841 0.000 1.027 35 S CA 0.716 58.634 58.200 -0.469 0.000 0.965 35 S CB -0.015 62.918 63.200 -0.446 0.000 0.812 35 S HN 0.316 nan 8.310 nan 0.000 0.482 36 H N -0.395 118.555 119.070 -0.201 0.000 2.488 36 H HA 0.252 -0.509 4.556 -8.861 0.000 0.237 36 H C -2.402 172.875 175.328 -0.083 0.000 1.395 36 H CA -1.616 54.269 56.048 -0.272 0.000 1.491 36 H CB 0.902 30.283 29.762 -0.634 0.000 1.567 36 H HN 0.117 nan 8.280 nan 0.000 0.508 37 P HA -0.250 nan 4.420 nan 0.000 0.217 37 P C 1.805 179.136 177.300 0.052 0.000 1.148 37 P CA 1.408 64.538 63.100 0.051 0.000 0.834 37 P CB 0.412 32.118 31.700 0.011 0.000 0.783 38 E N -0.284 119.950 120.200 0.057 0.000 2.204 38 E HA -0.187 -1.150 4.350 -8.855 0.000 0.195 38 E C 1.489 178.126 176.600 0.061 0.000 0.990 38 E CA 2.097 58.545 56.400 0.080 0.000 0.821 38 E CB -1.696 28.100 29.700 0.160 0.000 0.750 38 E HN 0.334 nan 8.360 nan 0.000 0.477 39 T N -0.264 114.279 114.554 -0.018 0.000 2.915 39 T HA -0.112 -1.075 4.350 -8.855 0.000 0.269 39 T C 1.946 176.782 174.700 0.226 0.000 1.071 39 T CA 0.957 63.049 62.100 -0.013 0.000 1.132 39 T CB -0.356 68.531 68.868 0.031 0.000 0.878 39 T HN 0.125 nan 8.240 nan 0.000 0.479 40 L N 1.670 122.945 121.223 0.087 0.000 2.201 40 L HA 0.087 -0.886 4.340 -8.855 0.000 0.212 40 L C 2.288 179.058 176.870 -0.167 0.000 1.105 40 L CA 1.486 56.165 54.840 -0.269 0.000 0.775 40 L CB -0.750 41.009 42.059 -0.500 0.000 0.913 40 L HN 0.319 nan 8.230 nan 0.000 0.440 41 E N -0.760 119.384 120.200 -0.094 0.000 2.333 41 E HA -0.185 -1.148 4.350 -8.855 0.000 0.198 41 E C 1.433 177.931 176.600 -0.170 0.000 1.007 41 E CA 0.484 56.812 56.400 -0.120 0.000 0.845 41 E CB -0.047 29.629 29.700 -0.040 0.000 0.766 41 E HN 0.367 nan 8.360 nan 0.000 0.507 42 K N 0.181 120.452 120.400 -0.214 0.000 2.486 42 K HA 0.024 -0.969 4.320 -8.855 0.000 0.194 42 K C -0.163 175.962 176.600 -0.792 0.000 1.033 42 K CA 0.400 56.418 56.287 -0.448 0.000 1.004 42 K CB 0.151 32.353 32.500 -0.497 0.000 0.798 42 K HN 0.075 nan 8.250 nan 0.000 0.495 43 F N 1.245 120.935 119.950 -0.434 0.000 2.359 43 F HA 0.192 4.718 4.527 -0.001 0.000 0.370 43 F C 0.842 176.279 175.800 -0.605 0.000 1.077 43 F CA -0.914 56.673 58.000 -0.688 0.000 1.136 43 F CB 1.078 39.205 39.000 -1.455 0.000 1.387 43 F HN -0.168 nan 8.300 nan 0.000 0.468 44 D N 1.013 121.270 120.400 -0.239 0.000 2.309 44 D HA -0.111 -0.784 4.640 -8.855 0.000 0.212 44 D C 1.981 178.230 176.300 -0.084 0.000 0.968 44 D CA 1.054 54.960 54.000 -0.156 0.000 0.882 44 D CB 0.118 40.865 40.800 -0.088 0.000 0.918 44 D HN 0.507 nan 8.370 nan 0.000 0.503 45 R N -0.358 120.104 120.500 -0.064 0.000 2.200 45 R HA 0.000 -0.973 4.340 -8.855 0.000 0.208 45 R C 0.786 177.214 176.300 0.213 0.000 1.033 45 R CA 0.584 56.748 56.100 0.105 0.000 1.000 45 R CB 0.136 30.574 30.300 0.230 0.000 0.906 45 R HN 0.296 nan 8.270 nan 0.000 0.462 46 F N -1.578 118.383 119.950 0.018 0.000 2.875 46 F HA 0.295 -0.476 4.527 -8.829 0.000 0.334 46 F C 0.751 176.490 175.800 -0.101 0.000 1.228 46 F CA -1.021 56.964 58.000 -0.025 0.000 1.094 46 F CB -0.177 38.790 39.000 -0.055 0.000 1.239 46 F HN -0.263 nan 8.300 nan 0.000 0.509 47 K N -0.458 119.765 120.400 -0.296 0.000 2.442 47 K HA -0.056 -1.049 4.320 -8.855 0.000 0.198 47 K C 0.531 176.951 176.600 -0.301 0.000 1.042 47 K CA 1.316 57.385 56.287 -0.364 0.000 0.958 47 K CB -0.573 31.676 32.500 -0.418 0.000 0.766 47 K HN 0.446 nan 8.250 nan 0.000 0.474 48 H N 0.825 119.877 119.070 -0.030 0.000 2.539 48 H HA 0.198 -0.551 4.556 -8.841 0.000 0.267 48 H C 0.267 175.598 175.328 0.006 0.000 0.982 48 H CA -0.023 56.019 56.048 -0.010 0.000 1.146 48 H CB 0.026 29.789 29.762 0.002 0.000 1.382 48 H HN 0.120 nan 8.280 nan 0.000 0.577 49 L N 1.189 122.471 121.223 0.098 0.000 2.416 49 L HA 0.029 -0.944 4.340 -8.855 0.000 0.272 49 L C 1.158 178.054 176.870 0.044 0.000 1.161 49 L CA 0.357 55.244 54.840 0.080 0.000 0.845 49 L CB 1.035 43.149 42.059 0.092 0.000 1.119 49 L HN 0.087 nan 8.230 nan 0.000 0.464 50 K N 0.532 120.959 120.400 0.044 0.000 2.363 50 K HA 0.124 -0.869 4.320 -8.855 0.000 0.215 50 K C 0.620 177.239 176.600 0.032 0.000 1.179 50 K CA 0.199 56.506 56.287 0.033 0.000 0.856 50 K CB 0.225 32.743 32.500 0.031 0.000 1.371 50 K HN 0.753 nan 8.250 nan 0.000 0.455 51 T N -0.248 114.322 114.554 0.028 0.000 2.868 51 T HA 0.089 -0.874 4.350 -8.855 0.000 0.292 51 T C 1.055 175.771 174.700 0.026 0.000 1.028 51 T CA -0.419 61.694 62.100 0.022 0.000 1.059 51 T CB 1.768 70.645 68.868 0.014 0.000 0.991 51 T HN 0.245 nan 8.240 nan 0.000 0.531 52 E N 0.669 120.881 120.200 0.020 0.000 2.150 52 E HA -0.095 -1.058 4.350 -8.855 0.000 0.193 52 E C 2.254 178.859 176.600 0.009 0.000 0.985 52 E CA 0.931 57.342 56.400 0.018 0.000 0.814 52 E CB -0.506 29.198 29.700 0.007 0.000 0.752 52 E HN 0.819 nan 8.360 nan 0.000 0.466 53 A N 1.242 124.064 122.820 0.005 0.000 1.877 53 A HA -0.236 -1.229 4.320 -8.855 0.000 0.216 53 A C 1.923 179.507 177.584 -0.000 0.000 1.186 53 A CA 1.700 53.736 52.037 -0.001 0.000 0.620 53 A CB -0.487 18.512 19.000 -0.001 0.000 0.822 53 A HN 0.317 nan 8.150 nan 0.000 0.443 54 E N -0.641 119.564 120.200 0.008 0.000 2.072 54 E HA -0.165 -1.128 4.350 -8.855 0.000 0.191 54 E C 2.115 178.718 176.600 0.005 0.000 0.985 54 E CA 1.393 57.799 56.400 0.011 0.000 0.801 54 E CB -0.287 29.427 29.700 0.025 0.000 0.750 54 E HN 0.657 nan 8.360 nan 0.000 0.452 55 M N 0.604 120.213 119.600 0.015 0.000 2.159 55 M HA -0.163 -0.996 4.480 -8.855 0.000 0.263 55 M C 2.070 178.355 176.300 -0.026 0.000 1.063 55 M CA 1.442 56.749 55.300 0.011 0.000 1.110 55 M CB -0.167 32.473 32.600 0.067 0.000 1.374 55 M HN -0.060 nan 8.290 nan 0.000 0.411 56 K N 0.112 120.500 120.400 -0.020 0.000 2.211 56 K HA -0.009 -1.002 4.320 -8.855 0.000 0.203 56 K C 1.803 178.378 176.600 -0.041 0.000 1.050 56 K CA 1.157 57.424 56.287 -0.034 0.000 0.945 56 K CB -0.064 32.419 32.500 -0.029 0.000 0.732 56 K HN 0.278 nan 8.250 nan 0.000 0.451 57 A N 0.807 123.607 122.820 -0.034 0.000 2.195 57 A HA 0.032 -0.961 4.320 -8.855 0.000 0.210 57 A C 0.955 178.513 177.584 -0.043 0.000 1.165 57 A CA -0.046 51.972 52.037 -0.032 0.000 0.806 57 A CB 0.203 19.191 19.000 -0.019 0.000 0.847 57 A HN 0.126 nan 8.150 nan 0.000 0.482 58 S N 0.151 115.812 115.700 -0.065 0.000 2.488 58 S HA 0.159 -0.684 4.470 -8.855 0.000 0.278 58 S C 1.014 175.540 174.600 -0.124 0.000 1.259 58 S CA -0.037 58.105 58.200 -0.097 0.000 1.061 58 S CB 0.773 63.877 63.200 -0.159 0.000 0.910 58 S HN 0.441 nan 8.310 nan 0.000 0.491 59 E N 3.862 124.012 120.200 -0.083 0.000 2.107 59 E HA -0.099 -1.062 4.350 -8.855 0.000 0.191 59 E C 1.175 177.714 176.600 -0.101 0.000 0.982 59 E CA 1.652 58.010 56.400 -0.069 0.000 0.809 59 E CB -0.081 29.602 29.700 -0.027 0.000 0.756 59 E HN 0.772 nan 8.360 nan 0.000 0.459 60 D N 0.123 120.447 120.400 -0.126 0.000 2.117 60 D HA -0.160 -0.833 4.640 -8.855 0.000 0.197 60 D C 2.088 178.112 176.300 -0.460 0.000 0.987 60 D CA 0.904 54.817 54.000 -0.145 0.000 0.829 60 D CB -0.213 40.613 40.800 0.043 0.000 0.961 60 D HN 0.250 nan 8.370 nan 0.000 0.460 61 L N 1.029 121.759 121.223 -0.822 0.000 2.046 61 L HA -0.176 -1.149 4.340 -8.855 0.000 0.208 61 L C 2.413 179.084 176.870 -0.331 0.000 1.077 61 L CA 1.455 55.752 54.840 -0.906 0.000 0.747 61 L CB -0.111 41.525 42.059 -0.705 0.000 0.896 61 L HN -0.112 nan 8.230 nan 0.000 0.432 62 K N -0.031 120.239 120.400 -0.217 0.000 2.032 62 K HA -0.241 -1.234 4.320 -8.855 0.000 0.209 62 K C 2.128 178.689 176.600 -0.065 0.000 1.048 62 K CA 1.767 57.987 56.287 -0.112 0.000 0.927 62 K CB -0.034 32.414 32.500 -0.085 0.000 0.712 62 K HN 0.295 nan 8.250 nan 0.000 0.441 63 K N -0.719 119.653 120.400 -0.046 0.000 2.097 63 K HA -0.211 -1.204 4.320 -8.855 0.000 0.206 63 K C 2.219 178.850 176.600 0.052 0.000 1.049 63 K CA 1.697 57.991 56.287 0.012 0.000 0.933 63 K CB -0.306 32.218 32.500 0.039 0.000 0.717 63 K HN 0.306 nan 8.250 nan 0.000 0.442 64 H N 0.236 119.289 119.070 -0.029 0.000 2.389 64 H HA -0.031 -0.687 4.556 -8.687 0.000 0.299 64 H C 1.984 177.332 175.328 0.033 0.000 1.081 64 H CA 1.734 57.806 56.048 0.039 0.000 1.345 64 H CB -0.396 29.394 29.762 0.048 0.000 1.393 64 H HN 0.248 nan 8.280 nan 0.000 0.520 65 G N -0.333 108.428 108.800 -0.066 0.000 2.422 65 G HA2 -0.212 -1.565 3.960 -8.855 0.000 0.218 65 G HA3 -0.212 -1.565 3.960 -8.855 0.000 0.218 65 G C 1.796 176.651 174.900 -0.074 0.000 1.146 65 G CA 1.095 46.142 45.100 -0.087 0.000 0.769 65 G HN 0.379 nan 8.290 nan 0.000 0.547 66 V N 0.774 120.659 119.914 -0.048 0.000 2.358 66 V HA -0.153 -1.346 4.120 -8.855 0.000 0.246 66 V C 3.119 179.204 176.094 -0.016 0.000 1.047 66 V CA 2.249 64.537 62.300 -0.021 0.000 1.035 66 V CB -0.805 31.014 31.823 -0.006 0.000 0.658 66 V HN 0.363 nan 8.190 nan 0.000 0.452 67 T N 0.123 114.652 114.554 -0.042 0.000 2.708 67 T HA -0.171 -1.134 4.350 -8.855 0.000 0.266 67 T C 1.969 176.646 174.700 -0.038 0.000 1.037 67 T CA 1.746 63.831 62.100 -0.025 0.000 1.146 67 T CB -0.218 68.643 68.868 -0.012 0.000 0.865 67 T HN 0.271 nan 8.240 nan 0.000 0.435 68 V N 1.578 121.411 119.914 -0.136 0.000 2.261 68 V HA -0.124 -1.317 4.120 -8.855 0.000 0.246 68 V C 2.497 178.617 176.094 0.043 0.000 1.047 68 V CA 1.578 63.847 62.300 -0.052 0.000 1.015 68 V CB -0.664 31.105 31.823 -0.089 0.000 0.642 68 V HN 0.445 nan 8.190 nan 0.000 0.446 69 L N -0.530 120.736 121.223 0.072 0.000 2.141 69 L HA -0.130 -1.103 4.340 -8.855 0.000 0.209 69 L C 2.590 179.600 176.870 0.233 0.000 1.094 69 L CA 1.637 56.605 54.840 0.214 0.000 0.763 69 L CB -0.986 41.149 42.059 0.127 0.000 0.908 69 L HN 0.368 nan 8.230 nan 0.000 0.437 70 T N -0.185 114.440 114.554 0.119 0.000 2.737 70 T HA -0.114 -1.077 4.350 -8.855 0.000 0.265 70 T C 1.862 176.604 174.700 0.070 0.000 1.038 70 T CA 1.421 63.582 62.100 0.103 0.000 1.144 70 T CB -0.455 68.451 68.868 0.063 0.000 0.866 70 T HN 0.543 nan 8.240 nan 0.000 0.434 71 G N 1.324 110.154 108.800 0.050 0.000 2.404 71 G HA2 -0.128 -1.481 3.960 -8.855 0.000 0.215 71 G HA3 -0.128 -1.481 3.960 -8.855 0.000 0.215 71 G C 1.519 176.385 174.900 -0.058 0.000 1.174 71 G CA 0.623 45.737 45.100 0.023 0.000 0.780 71 G HN 0.391 nan 8.290 nan 0.000 0.537 72 L N 1.688 122.851 121.223 -0.101 0.000 2.046 72 L HA 0.161 -0.812 4.340 -8.855 0.000 0.208 72 L C 2.790 179.373 176.870 -0.479 0.000 1.077 72 L CA 2.201 56.844 54.840 -0.327 0.000 0.747 72 L CB -1.011 40.861 42.059 -0.311 0.000 0.896 72 L HN 0.172 nan 8.230 nan 0.000 0.432 73 G N -1.022 107.587 108.800 -0.318 0.000 2.440 73 G HA2 -0.285 -1.638 3.960 -8.855 0.000 0.218 73 G HA3 -0.285 -1.638 3.960 -8.855 0.000 0.218 73 G C 1.615 176.334 174.900 -0.303 0.000 1.154 73 G CA 0.869 45.683 45.100 -0.476 0.000 0.767 73 G HN 0.630 nan 8.290 nan 0.000 0.552 74 A N 0.603 123.339 122.820 -0.140 0.000 1.902 74 A HA 0.043 -0.950 4.320 -8.855 0.000 0.217 74 A C 2.413 179.931 177.584 -0.110 0.000 1.181 74 A CA 1.324 53.308 52.037 -0.088 0.000 0.623 74 A CB -0.320 18.661 19.000 -0.032 0.000 0.818 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 I N -0.494 119.988 120.570 -0.147 0.000 2.202 75 I HA -0.222 -1.365 4.170 -8.855 0.000 0.242 75 I C 2.343 178.396 176.117 -0.106 0.000 1.091 75 I CA 1.006 62.245 61.300 -0.101 0.000 1.368 75 I CB -0.319 37.579 38.000 -0.169 0.000 1.058 75 I HN 0.279 nan 8.210 nan 0.000 0.410 76 L N 0.528 121.595 121.223 -0.259 0.000 2.083 76 L HA -0.222 -1.195 4.340 -8.855 0.000 0.209 76 L C 2.374 179.123 176.870 -0.201 0.000 1.083 76 L CA 1.479 56.196 54.840 -0.205 0.000 0.752 76 L CB -0.564 41.227 42.059 -0.446 0.000 0.899 76 L HN 0.193 nan 8.230 nan 0.000 0.433 77 K N -0.230 120.041 120.400 -0.215 0.000 2.362 77 K HA -0.111 -1.104 4.320 -8.855 0.000 0.200 77 K C 1.728 178.200 176.600 -0.214 0.000 1.046 77 K CA 0.609 56.793 56.287 -0.172 0.000 0.952 77 K CB 0.077 32.509 32.500 -0.114 0.000 0.753 77 K HN 0.126 nan 8.250 nan 0.000 0.466 78 K N 0.875 121.152 120.400 -0.205 0.000 2.486 78 K HA 0.009 -0.984 4.320 -8.855 0.000 0.194 78 K C -0.006 176.373 176.600 -0.368 0.000 1.033 78 K CA 0.344 56.513 56.287 -0.197 0.000 1.004 78 K CB 0.141 32.606 32.500 -0.059 0.000 0.798 78 K HN 0.095 nan 8.250 nan 0.000 0.495 79 K N 0.035 119.989 120.400 -0.744 0.000 3.156 79 K HA -0.263 -1.257 4.320 -8.855 0.000 0.266 79 K C 0.710 176.718 176.600 -0.987 0.000 0.966 79 K CA 0.310 55.549 56.287 -1.746 0.000 0.719 79 K CB -1.858 29.712 32.500 -1.550 0.000 1.333 79 K HN 0.523 nan 8.250 nan 0.000 0.468 80 G N -0.245 108.255 108.800 -0.500 0.000 2.284 80 G HA2 -0.295 -1.649 3.960 -8.855 0.000 0.230 80 G HA3 -0.295 -1.649 3.960 -8.855 0.000 0.230 80 G C -0.115 174.323 174.900 -0.771 0.000 1.021 80 G CA 0.264 45.113 45.100 -0.418 0.000 0.619 80 G HN 0.524 nan 8.290 nan 0.000 0.510 81 H N 1.571 120.380 119.070 -0.435 0.000 2.640 81 H HA 0.459 -0.298 4.556 -8.855 0.000 0.220 81 H C 1.246 176.455 175.328 -0.198 0.000 1.852 81 H CA 0.428 56.300 56.048 -0.293 0.000 1.275 81 H CB -0.704 28.942 29.762 -0.193 0.000 1.675 81 H HN 0.783 nan 8.280 nan 0.000 0.523 82 H N -0.908 118.169 119.070 0.013 0.000 2.486 82 H HA 0.183 -0.571 4.556 -8.850 0.000 0.284 82 H C 1.091 176.431 175.328 0.020 0.000 1.103 82 H CA -0.159 55.896 56.048 0.011 0.000 1.089 82 H CB 0.737 30.507 29.762 0.015 0.000 1.603 82 H HN 0.311 nan 8.280 nan 0.000 0.557 83 E N 2.330 122.645 120.200 0.192 0.000 2.070 83 E HA -0.180 -1.144 4.350 -8.855 0.000 0.197 83 E C 2.182 178.842 176.600 0.101 0.000 1.004 83 E CA 1.522 58.009 56.400 0.144 0.000 0.805 83 E CB -0.021 29.722 29.700 0.072 0.000 0.744 83 E HN 0.629 nan 8.360 nan 0.000 0.451 84 A N 0.751 123.619 122.820 0.080 0.000 1.902 84 A HA -0.202 -1.196 4.320 -8.855 0.000 0.217 84 A C 1.983 179.603 177.584 0.060 0.000 1.181 84 A CA 1.931 54.003 52.037 0.058 0.000 0.623 84 A CB -0.397 18.630 19.000 0.043 0.000 0.818 84 A HN 0.203 nan 8.150 nan 0.000 0.443 85 E N -0.998 119.246 120.200 0.073 0.000 2.230 85 E HA 0.035 -0.928 4.350 -8.855 0.000 0.192 85 E C 1.729 178.363 176.600 0.058 0.000 0.987 85 E CA 0.384 56.820 56.400 0.061 0.000 0.841 85 E CB -0.153 29.580 29.700 0.054 0.000 0.783 85 E HN 0.450 nan 8.360 nan 0.000 0.481 86 L N 0.981 122.237 121.223 0.055 0.000 2.131 86 L HA 0.013 -0.960 4.340 -8.855 0.000 0.206 86 L C 2.006 178.886 176.870 0.017 0.000 1.087 86 L CA 1.591 56.435 54.840 0.008 0.000 0.767 86 L CB -0.255 41.773 42.059 -0.051 0.000 0.917 86 L HN -0.055 nan 8.230 nan 0.000 0.441 87 K N 0.097 120.521 120.400 0.040 0.000 2.020 87 K HA -0.163 -1.156 4.320 -8.855 0.000 0.212 87 K C -0.586 176.046 176.600 0.054 0.000 1.050 87 K CA 2.087 58.399 56.287 0.042 0.000 0.929 87 K CB -1.126 31.400 32.500 0.043 0.000 0.714 87 K HN 0.282 nan 8.250 nan 0.000 0.443 88 P HA -0.199 nan 4.420 nan 0.000 0.217 88 P C 1.763 179.135 177.300 0.119 0.000 1.150 88 P CA 1.254 64.401 63.100 0.077 0.000 0.832 88 P CB -0.108 31.636 31.700 0.074 0.000 0.787 89 L N -0.445 120.853 121.223 0.125 0.000 2.017 89 L HA -0.125 -1.098 4.340 -8.855 0.000 0.208 89 L C 2.534 179.520 176.870 0.193 0.000 1.073 89 L CA 2.053 57.003 54.840 0.184 0.000 0.745 89 L CB -0.913 41.209 42.059 0.104 0.000 0.894 89 L HN -0.090 nan 8.230 nan 0.000 0.432 90 A N -0.715 122.152 122.820 0.079 0.000 1.877 90 A HA -0.276 -1.269 4.320 -8.855 0.000 0.216 90 A C 2.257 179.993 177.584 0.254 0.000 1.186 90 A CA 1.792 53.907 52.037 0.130 0.000 0.620 90 A CB -0.850 18.163 19.000 0.022 0.000 0.822 90 A HN 0.613 nan 8.150 nan 0.000 0.443 91 Q N 0.270 120.154 119.800 0.140 0.000 2.084 91 Q HA -0.172 -1.145 4.340 -8.855 0.000 0.202 91 Q C 2.367 178.373 176.000 0.010 0.000 0.978 91 Q CA 2.233 58.075 55.803 0.067 0.000 0.844 91 Q CB -0.571 28.188 28.738 0.035 0.000 0.898 91 Q HN 0.582 nan 8.270 nan 0.000 0.426 92 S N -0.694 115.040 115.700 0.057 0.000 2.356 92 S HA -0.185 -1.028 4.470 -8.855 0.000 0.223 92 S C 1.732 176.236 174.600 -0.160 0.000 1.032 92 S CA 1.527 59.687 58.200 -0.066 0.000 1.005 92 S CB -0.289 62.960 63.200 0.082 0.000 0.867 92 S HN 0.564 nan 8.310 nan 0.000 0.449 93 H N 0.754 119.854 119.070 0.049 0.000 2.423 93 H HA 0.244 -0.506 4.556 -8.844 0.000 0.297 93 H C 2.264 177.474 175.328 -0.196 0.000 1.075 93 H CA 1.326 57.454 56.048 0.134 0.000 1.342 93 H CB -0.443 29.525 29.762 0.343 0.000 1.395 93 H HN 0.492 nan 8.280 nan 0.000 0.530 94 A N -0.473 122.184 122.820 -0.272 0.000 1.855 94 A HA -0.102 -1.095 4.320 -8.855 0.000 0.213 94 A C 2.338 179.346 177.584 -0.961 0.000 1.195 94 A CA 1.863 53.272 52.037 -1.048 0.000 0.610 94 A CB -0.639 17.919 19.000 -0.736 0.000 0.837 94 A HN 0.405 nan 8.150 nan 0.000 0.444 95 T N -0.773 113.473 114.554 -0.513 0.000 2.852 95 T HA -0.002 -0.965 4.350 -8.855 0.000 0.256 95 T C 2.023 176.511 174.700 -0.353 0.000 1.038 95 T CA 1.419 63.286 62.100 -0.388 0.000 1.141 95 T CB -0.057 68.666 68.868 -0.242 0.000 0.869 95 T HN 0.502 nan 8.240 nan 0.000 0.439 96 K N 0.093 120.251 120.400 -0.402 0.000 2.044 96 K HA -0.063 -1.056 4.320 -8.855 0.000 0.204 96 K C 2.173 178.522 176.600 -0.418 0.000 1.045 96 K CA 0.967 56.986 56.287 -0.447 0.000 0.951 96 K CB 0.035 32.165 32.500 -0.617 0.000 0.738 96 K HN 0.349 nan 8.250 nan 0.000 0.443 97 H N 0.623 119.560 119.070 -0.222 0.000 2.547 97 H HA 0.165 -0.558 4.556 -8.798 0.000 0.272 97 H C -0.062 175.128 175.328 -0.229 0.000 0.971 97 H CA 0.486 56.391 56.048 -0.238 0.000 1.245 97 H CB 0.258 29.836 29.762 -0.307 0.000 1.440 97 H HN 0.136 nan 8.280 nan 0.000 0.540 98 K N 0.931 121.194 120.400 -0.229 0.000 3.619 98 K HA -0.119 -1.112 4.320 -8.855 0.000 0.275 98 K C -0.891 175.679 176.600 -0.050 0.000 0.993 98 K CA 0.130 56.252 56.287 -0.276 0.000 0.787 98 K CB -1.232 31.160 32.500 -0.180 0.000 1.431 98 K HN 0.160 nan 8.250 nan 0.000 0.451 99 I N 2.264 122.867 120.570 0.054 0.000 2.307 99 I HA 0.206 -0.937 4.170 -8.855 0.000 0.289 99 I C -1.397 174.861 176.117 0.234 0.000 1.021 99 I CA -2.655 58.743 61.300 0.163 0.000 1.224 99 I CB 0.373 38.599 38.000 0.376 0.000 1.376 99 I HN 0.068 nan 8.210 nan 0.000 0.470 100 P HA 0.220 nan 4.420 nan 0.000 0.272 100 P C 1.247 178.563 177.300 0.027 0.000 1.223 100 P CA -0.231 62.818 63.100 -0.085 0.000 0.784 100 P CB 1.597 33.078 31.700 -0.364 0.000 0.923 101 I N 1.665 122.264 120.570 0.048 0.000 2.248 101 I HA -0.327 -1.470 4.170 -8.855 0.000 0.248 101 I C 2.446 178.495 176.117 -0.115 0.000 1.107 101 I CA 1.980 63.266 61.300 -0.025 0.000 1.373 101 I CB -0.606 37.351 38.000 -0.071 0.000 1.055 101 I HN 0.492 nan 8.210 nan 0.000 0.418 102 K N 0.237 120.521 120.400 -0.193 0.000 2.152 102 K HA -0.232 -1.225 4.320 -8.855 0.000 0.206 102 K C 1.987 178.180 176.600 -0.678 0.000 1.048 102 K CA 1.618 57.652 56.287 -0.423 0.000 0.933 102 K CB -0.586 31.686 32.500 -0.379 0.000 0.721 102 K HN 0.200 nan 8.250 nan 0.000 0.447 103 Y N 1.611 121.637 120.300 -0.457 0.000 2.242 103 Y HA 0.015 -0.771 4.550 -8.892 0.000 0.291 103 Y C 2.128 178.000 175.900 -0.048 0.000 1.137 103 Y CA 0.193 58.168 58.100 -0.209 0.000 1.181 103 Y CB -0.470 38.049 38.460 0.099 0.000 0.989 103 Y HN -0.038 nan 8.280 nan 0.000 0.527 104 L N -0.444 120.861 121.223 0.137 0.000 2.141 104 L HA -0.183 -1.156 4.340 -8.855 0.000 0.209 104 L C 2.120 179.048 176.870 0.097 0.000 1.094 104 L CA 1.276 56.203 54.840 0.145 0.000 0.763 104 L CB -0.428 41.661 42.059 0.052 0.000 0.908 104 L HN 0.212 nan 8.230 nan 0.000 0.437 105 E N -0.287 119.889 120.200 -0.040 0.000 2.072 105 E HA -0.174 -1.138 4.350 -8.855 0.000 0.191 105 E C 2.153 178.824 176.600 0.118 0.000 0.985 105 E CA 1.013 57.406 56.400 -0.011 0.000 0.801 105 E CB -0.076 29.553 29.700 -0.118 0.000 0.750 105 E HN 0.312 nan 8.360 nan 0.000 0.452 106 F N 0.858 120.820 119.950 0.021 0.000 2.102 106 F HA -0.138 -0.938 4.527 -8.878 0.000 0.298 106 F C 2.296 178.138 175.800 0.070 0.000 1.105 106 F CA 0.592 58.565 58.000 -0.044 0.000 1.239 106 F CB -0.747 38.104 39.000 -0.247 0.000 0.991 106 F HN 0.017 nan 8.300 nan 0.000 0.474 107 I N -0.966 119.780 120.570 0.294 0.000 2.546 107 I HA -0.238 -1.381 4.170 -8.855 0.000 0.255 107 I C 2.201 178.438 176.117 0.200 0.000 1.163 107 I CA 0.802 62.235 61.300 0.222 0.000 1.457 107 I CB -0.193 37.945 38.000 0.230 0.000 1.092 107 I HN -0.003 nan 8.210 nan 0.000 0.434 108 S N 0.513 116.337 115.700 0.206 0.000 2.368 108 S HA -0.208 -1.051 4.470 -8.855 0.000 0.225 108 S C 1.916 176.631 174.600 0.192 0.000 1.030 108 S CA 1.300 59.613 58.200 0.188 0.000 0.999 108 S CB -0.301 63.006 63.200 0.178 0.000 0.844 108 S HN 0.503 nan 8.310 nan 0.000 0.459 109 E N 1.866 122.190 120.200 0.205 0.000 2.077 109 E HA -0.118 -1.081 4.350 -8.855 0.000 0.193 109 E C 2.129 178.853 176.600 0.207 0.000 0.989 109 E CA 1.295 57.819 56.400 0.208 0.000 0.800 109 E CB -0.340 29.497 29.700 0.228 0.000 0.746 109 E HN 0.416 nan 8.360 nan 0.000 0.452 110 A N 1.064 123.993 122.820 0.180 0.000 1.902 110 A HA -0.130 -1.123 4.320 -8.855 0.000 0.217 110 A C 2.437 180.120 177.584 0.166 0.000 1.181 110 A CA 1.349 53.471 52.037 0.142 0.000 0.623 110 A CB -0.634 18.415 19.000 0.081 0.000 0.818 110 A HN 0.305 nan 8.150 nan 0.000 0.443 111 I N -0.019 120.648 120.570 0.162 0.000 2.179 111 I HA -0.242 -1.385 4.170 -8.855 0.000 0.242 111 I C 2.224 178.439 176.117 0.163 0.000 1.088 111 I CA 0.965 62.357 61.300 0.154 0.000 1.357 111 I CB -0.264 37.843 38.000 0.177 0.000 1.051 111 I HN 0.254 nan 8.210 nan 0.000 0.409 112 I N 0.195 120.901 120.570 0.227 0.000 2.179 112 I HA -0.343 -1.486 4.170 -8.855 0.000 0.242 112 I C 2.635 178.940 176.117 0.314 0.000 1.088 112 I CA 1.812 63.302 61.300 0.317 0.000 1.357 112 I CB -1.632 36.553 38.000 0.309 0.000 1.051 112 I HN 0.431 nan 8.210 nan 0.000 0.409 113 H N 1.213 120.393 119.070 0.184 0.000 2.321 113 H HA -0.106 -0.863 4.556 -8.854 0.000 0.300 113 H C 2.266 177.677 175.328 0.137 0.000 1.087 113 H CA 1.945 58.094 56.048 0.169 0.000 1.319 113 H CB 0.070 29.898 29.762 0.111 0.000 1.379 113 H HN 0.093 nan 8.280 nan 0.000 0.501 114 V N 1.041 121.067 119.914 0.187 0.000 2.427 114 V HA -0.226 -1.419 4.120 -8.855 0.000 0.248 114 V C 2.836 178.895 176.094 -0.059 0.000 1.051 114 V CA 1.177 63.512 62.300 0.059 0.000 1.048 114 V CB -0.549 31.313 31.823 0.065 0.000 0.666 114 V HN 0.212 nan 8.190 nan 0.000 0.456 115 L N -0.373 120.798 121.223 -0.087 0.000 2.093 115 L HA -0.144 -1.117 4.340 -8.855 0.000 0.208 115 L C 2.403 179.161 176.870 -0.187 0.000 1.085 115 L CA 2.053 56.722 54.840 -0.286 0.000 0.755 115 L CB -1.128 40.396 42.059 -0.892 0.000 0.904 115 L HN 0.512 nan 8.230 nan 0.000 0.435 116 H N -1.710 117.360 119.070 -0.000 0.000 2.363 116 H HA -0.094 -0.852 4.556 -8.857 0.000 0.301 116 H C 2.502 177.820 175.328 -0.016 0.000 1.074 116 H CA 1.646 57.829 56.048 0.225 0.000 1.354 116 H CB 0.112 29.997 29.762 0.205 0.000 1.397 116 H HN 0.250 nan 8.280 nan 0.000 0.516 117 S N -0.276 115.272 115.700 -0.254 0.000 2.383 117 S HA -0.086 -0.929 4.470 -8.855 0.000 0.227 117 S C 2.043 176.451 174.600 -0.320 0.000 1.026 117 S CA 1.199 59.206 58.200 -0.321 0.000 0.981 117 S CB -0.083 62.962 63.200 -0.257 0.000 0.818 117 S HN 0.537 nan 8.310 nan 0.000 0.472 118 R N -0.732 119.541 120.500 -0.379 0.000 2.210 118 R HA 0.153 -0.820 4.340 -8.855 0.000 0.203 118 R C 0.221 176.040 176.300 -0.803 0.000 1.010 118 R CA 0.630 56.366 56.100 -0.607 0.000 1.008 118 R CB 0.087 29.914 30.300 -0.789 0.000 0.923 118 R HN 0.484 nan 8.270 nan 0.000 0.469 119 H N -0.145 118.862 119.070 -0.104 0.000 2.624 119 H HA 0.168 -0.590 4.556 -8.857 0.000 0.233 119 H C -1.972 173.361 175.328 0.008 0.000 1.376 119 H CA -1.693 54.334 56.048 -0.035 0.000 1.137 119 H CB 0.964 30.718 29.762 -0.013 0.000 1.867 119 H HN 0.069 nan 8.280 nan 0.000 0.547 120 P HA -0.104 nan 4.420 nan 0.000 0.218 120 P C 1.712 179.036 177.300 0.041 0.000 1.149 120 P CA 1.156 64.192 63.100 -0.107 0.000 0.817 120 P CB 0.043 31.594 31.700 -0.248 0.000 0.785 121 G N 0.501 109.335 108.800 0.056 0.000 2.471 121 G HA2 -0.191 -1.544 3.960 -8.855 0.000 0.219 121 G HA3 -0.191 -1.544 3.960 -8.855 0.000 0.219 121 G C 0.808 175.772 174.900 0.107 0.000 1.125 121 G CA 1.129 46.271 45.100 0.070 0.000 0.775 121 G HN 0.452 nan 8.290 nan 0.000 0.548 122 D N -2.481 118.018 120.400 0.166 0.000 2.448 122 D HA 0.117 -0.556 4.640 -8.855 0.000 0.256 122 D C 0.580 177.034 176.300 0.258 0.000 1.108 122 D CA -0.680 53.434 54.000 0.191 0.000 0.848 122 D CB -0.219 40.709 40.800 0.214 0.000 1.281 122 D HN 0.072 nan 8.370 nan 0.000 0.509 123 F N 2.389 122.418 119.950 0.131 0.000 2.573 123 F HA 0.594 -0.191 4.527 -8.854 0.000 0.349 123 F C 0.834 176.734 175.800 0.166 0.000 1.213 123 F CA -0.938 57.150 58.000 0.148 0.000 1.300 123 F CB 0.036 39.145 39.000 0.181 0.000 1.661 123 F HN 0.011 nan 8.300 nan 0.000 0.616 124 G N 1.388 110.159 108.800 -0.048 0.000 2.531 124 G HA2 0.390 -0.963 3.960 -8.855 0.000 0.253 124 G HA3 0.390 -0.963 3.960 -8.855 0.000 0.253 124 G C 1.021 175.786 174.900 -0.224 0.000 1.439 124 G CA -0.063 44.992 45.100 -0.074 0.000 1.056 124 G HN 0.582 nan 8.290 nan 0.000 0.555 125 A N -0.551 122.183 122.820 -0.144 0.000 1.908 125 A HA -0.076 -1.069 4.320 -8.855 0.000 0.218 125 A C 2.002 179.481 177.584 -0.174 0.000 1.181 125 A CA 2.450 54.394 52.037 -0.156 0.000 0.627 125 A CB -0.613 18.330 19.000 -0.095 0.000 0.818 125 A HN 0.489 nan 8.150 nan 0.000 0.445 126 D N 0.002 120.317 120.400 -0.142 0.000 2.097 126 D HA -0.018 -0.691 4.640 -8.855 0.000 0.195 126 D C 2.245 178.446 176.300 -0.164 0.000 0.989 126 D CA 1.687 55.612 54.000 -0.124 0.000 0.827 126 D CB -0.504 40.247 40.800 -0.081 0.000 0.966 126 D HN 0.418 nan 8.370 nan 0.000 0.456 127 A N 0.559 123.248 122.820 -0.218 0.000 1.930 127 A HA -0.209 -1.202 4.320 -8.855 0.000 0.217 127 A C 2.094 179.398 177.584 -0.467 0.000 1.175 127 A CA 1.375 53.265 52.037 -0.245 0.000 0.627 127 A CB -0.579 18.318 19.000 -0.171 0.000 0.815 127 A HN 0.212 nan 8.150 nan 0.000 0.443 128 Q N -0.731 118.610 119.800 -0.765 0.000 2.079 128 Q HA -0.091 -1.064 4.340 -8.855 0.000 0.200 128 Q C 2.205 178.085 176.000 -0.200 0.000 0.974 128 Q CA 1.205 56.650 55.803 -0.598 0.000 0.840 128 Q CB -0.431 28.015 28.738 -0.487 0.000 0.898 128 Q HN 0.671 nan 8.270 nan 0.000 0.430 129 G N 0.703 109.393 108.800 -0.182 0.000 2.422 129 G HA2 -0.208 -1.561 3.960 -8.855 0.000 0.218 129 G HA3 -0.208 -1.561 3.960 -8.855 0.000 0.218 129 G C 1.482 176.319 174.900 -0.106 0.000 1.146 129 G CA 0.822 45.855 45.100 -0.112 0.000 0.769 129 G HN 0.408 nan 8.290 nan 0.000 0.547 130 A N 0.314 123.060 122.820 -0.124 0.000 1.873 130 A HA 0.059 -0.934 4.320 -8.855 0.000 0.215 130 A C 2.302 179.817 177.584 -0.116 0.000 1.186 130 A CA 2.142 54.087 52.037 -0.154 0.000 0.616 130 A CB -0.355 18.561 19.000 -0.140 0.000 0.823 130 A HN 0.373 nan 8.150 nan 0.000 0.442 131 M N 0.626 120.234 119.600 0.013 0.000 2.159 131 M HA -0.119 -0.952 4.480 -8.855 0.000 0.263 131 M C 1.665 178.009 176.300 0.074 0.000 1.063 131 M CA 2.104 57.475 55.300 0.118 0.000 1.110 131 M CB -0.828 31.993 32.600 0.369 0.000 1.374 131 M HN 0.522 nan 8.290 nan 0.000 0.411 132 N N -0.012 118.718 118.700 0.049 0.000 2.084 132 N HA -0.171 -0.744 4.740 -8.855 0.000 0.190 132 N C 1.461 176.977 175.510 0.011 0.000 1.030 132 N CA 1.883 54.960 53.050 0.044 0.000 0.849 132 N CB -0.087 38.413 38.487 0.022 0.000 1.012 132 N HN 0.467 nan 8.380 nan 0.000 0.423 133 K N -0.207 120.165 120.400 -0.048 0.000 2.057 133 K HA -0.020 -1.013 4.320 -8.855 0.000 0.207 133 K C 2.104 178.665 176.600 -0.065 0.000 1.049 133 K CA 1.246 57.488 56.287 -0.076 0.000 0.931 133 K CB -0.267 32.141 32.500 -0.153 0.000 0.714 133 K HN 0.273 nan 8.250 nan 0.000 0.440 134 A N 1.509 124.260 122.820 -0.115 0.000 1.902 134 A HA -0.134 -1.127 4.320 -8.855 0.000 0.217 134 A C 2.126 179.777 177.584 0.112 0.000 1.181 134 A CA 1.318 53.334 52.037 -0.036 0.000 0.623 134 A CB -0.645 18.314 19.000 -0.068 0.000 0.818 134 A HN 0.161 nan 8.150 nan 0.000 0.443 135 L N -1.033 120.244 121.223 0.091 0.000 2.156 135 L HA -0.131 -1.105 4.340 -8.855 0.000 0.208 135 L C 2.582 179.576 176.870 0.207 0.000 1.095 135 L CA 1.487 56.425 54.840 0.163 0.000 0.770 135 L CB -0.432 41.707 42.059 0.135 0.000 0.914 135 L HN 0.583 nan 8.230 nan 0.000 0.439 136 E N 0.616 120.885 120.200 0.116 0.000 2.106 136 E HA -0.255 -1.218 4.350 -8.855 0.000 0.192 136 E C 2.210 178.859 176.600 0.081 0.000 0.984 136 E CA 0.932 57.379 56.400 0.077 0.000 0.806 136 E CB 0.062 29.785 29.700 0.037 0.000 0.750 136 E HN 0.281 nan 8.360 nan 0.000 0.458 137 L N 0.579 121.874 121.223 0.121 0.000 2.017 137 L HA -0.129 -1.102 4.340 -8.855 0.000 0.208 137 L C 2.108 179.093 176.870 0.191 0.000 1.073 137 L CA 1.718 56.651 54.840 0.156 0.000 0.745 137 L CB -0.867 41.327 42.059 0.225 0.000 0.894 137 L HN 0.248 nan 8.230 nan 0.000 0.432 138 F N 0.702 120.680 119.950 0.046 0.000 2.065 138 F HA -0.256 -1.050 4.527 -8.869 0.000 0.298 138 F C 2.544 178.272 175.800 -0.119 0.000 1.112 138 F CA 2.013 59.962 58.000 -0.085 0.000 1.212 138 F CB -0.416 38.529 39.000 -0.092 0.000 0.975 138 F HN 0.044 nan 8.300 nan 0.000 0.476 139 R N 0.266 120.650 120.500 -0.193 0.000 2.092 139 R HA -0.157 -1.130 4.340 -8.855 0.000 0.231 139 R C 2.390 178.518 176.300 -0.286 0.000 1.119 139 R CA 1.532 57.422 56.100 -0.350 0.000 0.970 139 R CB -0.521 29.697 30.300 -0.138 0.000 0.864 139 R HN 0.338 nan 8.270 nan 0.000 0.440 140 K N 1.017 121.332 120.400 -0.142 0.000 2.026 140 K HA -0.178 -1.171 4.320 -8.855 0.000 0.208 140 K C 1.241 177.763 176.600 -0.130 0.000 1.048 140 K CA 1.970 58.194 56.287 -0.107 0.000 0.929 140 K CB 0.032 32.510 32.500 -0.036 0.000 0.713 140 K HN 0.001 nan 8.250 nan 0.000 0.439 141 D N 0.664 120.998 120.400 -0.110 0.000 2.178 141 D HA -0.106 -0.779 4.640 -8.855 0.000 0.202 141 D C 1.913 178.085 176.300 -0.215 0.000 0.974 141 D CA 0.945 54.891 54.000 -0.090 0.000 0.841 141 D CB -0.037 40.795 40.800 0.054 0.000 0.953 141 D HN 0.312 nan 8.370 nan 0.000 0.478 142 I N 0.963 121.286 120.570 -0.412 0.000 2.252 142 I HA -0.215 -1.358 4.170 -8.855 0.000 0.245 142 I C 2.417 178.161 176.117 -0.621 0.000 1.102 142 I CA 0.827 61.781 61.300 -0.577 0.000 1.385 142 I CB -0.178 37.297 38.000 -0.875 0.000 1.064 142 I HN -0.078 nan 8.210 nan 0.000 0.414 143 A N 0.837 123.351 122.820 -0.510 0.000 1.940 143 A HA -0.193 -1.186 4.320 -8.855 0.000 0.219 143 A C 2.532 180.044 177.584 -0.120 0.000 1.176 143 A CA 1.910 53.749 52.037 -0.330 0.000 0.631 143 A CB -0.754 18.121 19.000 -0.209 0.000 0.814 143 A HN 0.443 nan 8.150 nan 0.000 0.446 144 A N -0.425 122.329 122.820 -0.110 0.000 1.902 144 A HA -0.129 -1.122 4.320 -8.855 0.000 0.217 144 A C 2.101 179.690 177.584 0.008 0.000 1.181 144 A CA 1.724 53.739 52.037 -0.037 0.000 0.623 144 A CB -0.320 18.658 19.000 -0.036 0.000 0.818 144 A HN 0.347 nan 8.150 nan 0.000 0.443 145 K N -1.017 119.381 120.400 -0.003 0.000 2.097 145 K HA -0.094 -1.087 4.320 -8.855 0.000 0.205 145 K C 1.845 178.565 176.600 0.200 0.000 1.050 145 K CA 1.078 57.406 56.287 0.069 0.000 0.938 145 K CB -0.604 31.924 32.500 0.047 0.000 0.718 145 K HN 0.577 nan 8.250 nan 0.000 0.442 146 Y N 2.062 122.378 120.300 0.027 0.000 2.097 146 Y HA -0.196 -0.965 4.550 -8.866 0.000 0.282 146 Y C 2.219 178.156 175.900 0.061 0.000 1.152 146 Y CA 1.031 59.188 58.100 0.096 0.000 1.136 146 Y CB -0.500 38.017 38.460 0.095 0.000 0.975 146 Y HN -0.041 nan 8.280 nan 0.000 0.498 147 K N 0.390 120.903 120.400 0.189 0.000 2.074 147 K HA -0.242 -1.236 4.320 -8.855 0.000 0.209 147 K C 2.027 178.667 176.600 0.068 0.000 1.048 147 K CA 1.563 57.902 56.287 0.086 0.000 0.926 147 K CB -0.649 31.876 32.500 0.042 0.000 0.713 147 K HN 0.530 nan 8.250 nan 0.000 0.444 148 E N 0.784 121.026 120.200 0.070 0.000 2.118 148 E HA -0.155 -1.118 4.350 -8.855 0.000 0.195 148 E C 1.720 178.350 176.600 0.050 0.000 0.992 148 E CA 0.839 57.269 56.400 0.049 0.000 0.804 148 E CB 0.031 29.759 29.700 0.046 0.000 0.741 148 E HN 0.233 nan 8.360 nan 0.000 0.458 149 L N -0.878 120.388 121.223 0.072 0.000 2.558 149 L HA 0.194 -0.779 4.340 -8.855 0.000 0.225 149 L C 1.583 178.484 176.870 0.051 0.000 1.128 149 L CA 0.441 55.313 54.840 0.053 0.000 0.868 149 L CB 0.206 42.296 42.059 0.052 0.000 1.006 149 L HN 0.450 nan 8.230 nan 0.000 0.454 150 G N -0.484 108.353 108.800 0.061 0.000 2.176 150 G HA2 -0.369 -1.722 3.960 -8.855 0.000 0.253 150 G HA3 -0.369 -1.722 3.960 -8.855 0.000 0.253 150 G C 0.177 175.115 174.900 0.062 0.000 0.979 150 G CA -0.100 45.026 45.100 0.043 0.000 0.641 150 G HN 0.407 nan 8.290 nan 0.000 0.530 151 Y N 1.793 122.046 120.300 -0.078 0.000 2.436 151 Y HA 0.459 -0.308 4.550 -8.861 0.000 0.336 151 Y C 1.064 176.901 175.900 -0.105 0.000 1.049 151 Y CA -0.499 57.508 58.100 -0.155 0.000 1.294 151 Y CB 0.709 38.969 38.460 -0.333 0.000 1.179 151 Y HN 0.130 nan 8.280 nan 0.000 0.520 152 Q N 5.478 124.973 119.800 -0.509 0.000 2.217 152 Q HA 0.194 -0.779 4.340 -8.855 0.000 0.226 152 Q C 0.738 176.329 176.000 -0.682 0.000 0.875 152 Q CA 0.119 55.655 55.803 -0.445 0.000 0.974 152 Q CB 0.418 29.016 28.738 -0.232 0.000 1.079 152 Q HN 0.960 nan 8.270 nan 0.000 0.463 153 G N 0.000 107.894 108.800 -1.510 0.000 5.446 153 G HA2 0.000 -1.353 3.960 -8.855 0.000 0.244 153 G HA3 0.000 -1.353 3.960 -8.855 0.000 0.244 153 G CA 0.000 44.447 45.100 -1.088 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925