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 1nwo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcKVTVDST DQMSFNTKDI AIDKScKTFT VELTHSGSLP KNVMGHNLVI DATA SEQUENCE SKEADMQPIA TDGLSAGIDK QYLKDGDARV IAHTKVIGAG EKDSVTFDVS DATA SEQUENCE KLAAGEKYGF FCSFPGHISM MKGTVTLK 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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 E N 0.528 120.737 120.200 0.015 0.000 2.001 2 E HA 0.484 4.834 4.350 -0.001 0.000 0.279 2 E C -0.892 175.723 176.600 0.025 0.000 1.045 2 E CA -0.006 56.396 56.400 0.003 0.000 0.833 2 E CB 0.710 30.418 29.700 0.014 0.000 1.077 2 E HN 0.510 nan 8.360 nan 0.000 0.397 3 c N 4.504 123.061 118.600 -0.071 0.000 2.513 3 c HA 0.396 4.965 4.570 -0.001 0.000 0.281 3 c C 0.224 173.916 174.090 -0.663 0.000 1.501 3 c CA -0.612 55.629 56.329 -0.148 0.000 1.749 3 c CB -1.485 40.976 42.510 -0.081 0.000 2.955 3 c HN 0.623 nan 8.230 nan 0.000 0.532 4 K N 0.216 120.204 120.400 -0.687 0.000 2.587 4 K HA 0.707 5.027 4.320 -0.001 0.000 0.276 4 K C -2.065 174.275 176.600 -0.433 0.000 0.956 4 K CA -0.350 55.491 56.287 -0.743 0.000 0.857 4 K CB 2.039 34.309 32.500 -0.382 0.000 1.431 4 K HN -0.041 nan 8.250 nan 0.000 0.420 5 V N 1.277 120.994 119.914 -0.328 0.000 3.087 5 V HA 0.617 4.736 4.120 -0.001 0.000 0.306 5 V C -1.673 174.362 176.094 -0.097 0.000 1.187 5 V CA -0.274 61.964 62.300 -0.103 0.000 0.999 5 V CB 2.627 34.481 31.823 0.052 0.000 1.049 5 V HN 0.886 nan 8.190 nan 0.000 0.431 6 T N 4.147 118.663 114.554 -0.063 0.000 2.786 6 T HA 0.654 5.004 4.350 -0.001 0.000 0.283 6 T C -0.868 173.804 174.700 -0.047 0.000 0.992 6 T CA -0.306 61.763 62.100 -0.052 0.000 0.954 6 T CB 1.375 70.222 68.868 -0.034 0.000 0.934 6 T HN 0.542 nan 8.240 nan 0.000 0.440 7 V N 3.098 122.977 119.914 -0.058 0.000 2.495 7 V HA 0.461 4.580 4.120 -0.001 0.000 0.298 7 V C -0.224 175.888 176.094 0.029 0.000 1.031 7 V CA -0.862 61.405 62.300 -0.055 0.000 0.871 7 V CB 2.029 33.729 31.823 -0.204 0.000 0.988 7 V HN 0.827 nan 8.190 nan 0.000 0.432 8 D N 2.582 123.022 120.400 0.067 0.000 2.193 8 D HA 0.664 5.304 4.640 -0.001 0.000 0.249 8 D C -0.202 176.165 176.300 0.111 0.000 1.034 8 D CA 0.002 54.052 54.000 0.082 0.000 0.902 8 D CB 1.795 42.628 40.800 0.055 0.000 1.182 8 D HN 0.715 nan 8.370 nan 0.000 0.436 9 S N 0.553 116.265 115.700 0.019 0.000 2.568 9 S HA 0.817 5.286 4.470 -0.001 0.000 0.293 9 S C -0.355 174.042 174.600 -0.338 0.000 1.089 9 S CA -0.765 57.306 58.200 -0.214 0.000 0.945 9 S CB 1.567 64.576 63.200 -0.319 0.000 1.077 9 S HN 0.537 nan 8.310 nan 0.000 0.485 10 T N -1.500 112.826 114.554 -0.381 0.000 2.907 10 T HA 0.528 4.877 4.350 -0.001 0.000 0.290 10 T C -0.304 174.364 174.700 -0.053 0.000 1.066 10 T CA -0.688 61.308 62.100 -0.174 0.000 1.012 10 T CB 1.172 69.978 68.868 -0.103 0.000 1.184 10 T HN 0.374 nan 8.240 nan 0.000 0.522 11 D N 0.192 120.629 120.400 0.062 0.000 2.312 11 D HA 0.010 4.649 4.640 -0.001 0.000 0.211 11 D C 1.304 177.606 176.300 0.004 0.000 0.964 11 D CA 0.916 54.965 54.000 0.082 0.000 0.877 11 D CB -0.007 40.843 40.800 0.082 0.000 0.924 11 D HN 0.526 nan 8.370 nan 0.000 0.515 12 Q N -0.291 119.488 119.800 -0.035 0.000 2.247 12 Q HA 0.273 4.613 4.340 -0.001 0.000 0.205 12 Q C 0.241 176.169 176.000 -0.121 0.000 0.896 12 Q CA -0.228 55.538 55.803 -0.062 0.000 0.950 12 Q CB -0.004 28.705 28.738 -0.049 0.000 1.054 12 Q HN 0.112 nan 8.270 nan 0.000 0.482 13 M N 0.804 120.305 119.600 -0.164 0.000 2.573 13 M HA -0.243 4.236 4.480 -0.001 0.000 0.184 13 M C -1.254 174.834 176.300 -0.354 0.000 0.953 13 M CA 0.505 55.622 55.300 -0.304 0.000 0.592 13 M CB -1.099 31.313 32.600 -0.313 0.000 1.151 13 M HN 0.310 nan 8.290 nan 0.000 0.850 14 S N 0.090 115.537 115.700 -0.421 0.000 2.541 14 S HA 0.846 5.316 4.470 -0.001 0.000 0.271 14 S C -0.612 173.750 174.600 -0.397 0.000 1.133 14 S CA -1.128 56.877 58.200 -0.326 0.000 0.876 14 S CB 1.563 64.678 63.200 -0.142 0.000 1.105 14 S HN 0.281 nan 8.310 nan 0.000 0.470 15 F N 2.529 122.423 119.950 -0.094 0.000 2.370 15 F HA 0.409 4.936 4.527 -0.000 0.000 0.319 15 F C 1.846 177.647 175.800 0.002 0.000 1.129 15 F CA -1.030 56.954 58.000 -0.026 0.000 1.109 15 F CB 0.754 39.843 39.000 0.148 0.000 1.262 15 F HN 0.818 nan 8.300 nan 0.000 0.534 16 N N -0.741 118.093 118.700 0.224 0.000 2.268 16 N HA 0.006 4.746 4.740 -0.001 0.000 0.204 16 N C -0.150 175.434 175.510 0.124 0.000 1.124 16 N CA 0.229 53.354 53.050 0.124 0.000 0.838 16 N CB 0.328 38.859 38.487 0.074 0.000 0.994 16 N HN 0.560 nan 8.380 nan 0.000 0.489 17 T N -0.858 113.806 114.554 0.182 0.000 2.864 17 T HA 0.428 4.778 4.350 -0.001 0.000 0.299 17 T C -0.422 174.470 174.700 0.319 0.000 1.166 17 T CA -0.615 61.589 62.100 0.173 0.000 1.007 17 T CB 1.721 70.637 68.868 0.081 0.000 1.219 17 T HN 0.009 nan 8.240 nan 0.000 0.506 18 K N 0.805 121.364 120.400 0.264 0.000 2.402 18 K HA 0.293 4.612 4.320 -0.001 0.000 0.204 18 K C -0.864 175.902 176.600 0.277 0.000 1.056 18 K CA -0.095 56.339 56.287 0.244 0.000 1.069 18 K CB 0.602 33.170 32.500 0.113 0.000 0.888 18 K HN 0.599 nan 8.250 nan 0.000 0.546 19 D N 0.173 120.774 120.400 0.334 0.000 2.927 19 D HA 0.261 4.901 4.640 -0.001 0.000 0.219 19 D C -1.406 175.010 176.300 0.194 0.000 1.248 19 D CA -0.489 53.690 54.000 0.300 0.000 0.861 19 D CB 1.323 42.211 40.800 0.147 0.000 1.677 19 D HN -0.098 nan 8.370 nan 0.000 0.511 20 I N 2.760 123.423 120.570 0.156 0.000 2.330 20 I HA 0.541 4.711 4.170 -0.001 0.000 0.286 20 I C 0.152 176.252 176.117 -0.028 0.000 1.025 20 I CA -0.832 60.463 61.300 -0.009 0.000 1.197 20 I CB 1.527 39.451 38.000 -0.127 0.000 1.358 20 I HN 0.476 nan 8.210 nan 0.000 0.467 21 A N 8.274 131.082 122.820 -0.020 0.000 2.362 21 A HA 0.692 5.012 4.320 -0.001 0.000 0.276 21 A C -0.306 177.182 177.584 -0.159 0.000 1.153 21 A CA -0.194 51.813 52.037 -0.050 0.000 0.813 21 A CB 0.214 19.216 19.000 0.003 0.000 1.081 21 A HN 0.704 nan 8.150 nan 0.000 0.507 22 I N 2.511 122.929 120.570 -0.253 0.000 2.389 22 I HA 0.187 4.357 4.170 -0.001 0.000 0.288 22 I C -0.437 175.581 176.117 -0.166 0.000 0.999 22 I CA -0.618 60.423 61.300 -0.433 0.000 1.129 22 I CB 1.765 39.367 38.000 -0.662 0.000 1.288 22 I HN 0.633 nan 8.210 nan 0.000 0.444 23 D N 6.394 126.763 120.400 -0.052 0.000 2.348 23 D HA 0.051 4.691 4.640 -0.001 0.000 0.253 23 D C 0.907 177.194 176.300 -0.021 0.000 1.161 23 D CA 0.043 54.038 54.000 -0.008 0.000 0.876 23 D CB 1.396 42.218 40.800 0.037 0.000 1.160 23 D HN 0.485 nan 8.370 nan 0.000 0.459 24 K N 1.266 121.652 120.400 -0.023 0.000 2.281 24 K HA -0.133 4.186 4.320 -0.001 0.000 0.203 24 K C 1.863 178.454 176.600 -0.014 0.000 1.046 24 K CA 0.942 57.216 56.287 -0.023 0.000 0.938 24 K CB 0.124 32.616 32.500 -0.013 0.000 0.737 24 K HN 0.425 nan 8.250 nan 0.000 0.458 25 S N -0.057 115.639 115.700 -0.005 0.000 2.447 25 S HA -0.077 4.392 4.470 -0.001 0.000 0.233 25 S C 1.037 175.634 174.600 -0.005 0.000 1.006 25 S CA 0.235 58.433 58.200 -0.004 0.000 0.957 25 S CB -0.521 62.679 63.200 0.000 0.000 0.773 25 S HN 0.171 nan 8.310 nan 0.000 0.507 26 c N 4.041 122.643 118.600 0.003 0.000 2.663 26 c HA 0.306 4.875 4.570 -0.001 0.000 0.398 26 c C 1.815 175.888 174.090 -0.028 0.000 1.356 26 c CA -0.514 55.819 56.329 0.006 0.000 1.629 26 c CB -0.553 42.005 42.510 0.081 0.000 2.402 26 c HN 0.741 nan 8.230 nan 0.000 0.598 27 K N 1.607 121.985 120.400 -0.037 0.000 2.366 27 K HA 0.041 4.361 4.320 -0.001 0.000 0.198 27 K C 0.588 177.141 176.600 -0.078 0.000 1.044 27 K CA 0.885 57.143 56.287 -0.048 0.000 0.973 27 K CB 0.118 32.597 32.500 -0.035 0.000 0.767 27 K HN 0.539 nan 8.250 nan 0.000 0.475 28 T N -0.476 114.020 114.554 -0.097 0.000 2.923 28 T HA 0.495 4.845 4.350 -0.001 0.000 0.311 28 T C -2.160 172.438 174.700 -0.170 0.000 1.183 28 T CA -0.732 61.270 62.100 -0.163 0.000 1.020 28 T CB 0.814 69.608 68.868 -0.123 0.000 1.165 28 T HN 0.150 nan 8.240 nan 0.000 0.482 29 F N 1.610 121.222 119.950 -0.564 0.000 2.551 29 F HA 0.680 5.206 4.527 -0.001 0.000 0.316 29 F C -0.310 175.283 175.800 -0.345 0.000 1.089 29 F CA -0.327 57.370 58.000 -0.505 0.000 0.915 29 F CB 2.315 40.906 39.000 -0.683 0.000 1.186 29 F HN 0.406 nan 8.300 nan 0.000 0.456 30 T N 4.683 118.807 114.554 -0.718 0.000 2.809 30 T HA 0.530 4.880 4.350 -0.001 0.000 0.284 30 T C -1.215 173.265 174.700 -0.366 0.000 0.992 30 T CA -0.521 61.357 62.100 -0.369 0.000 0.957 30 T CB 1.369 70.052 68.868 -0.308 0.000 0.942 30 T HN 0.303 nan 8.240 nan 0.000 0.439 31 V N 3.677 123.557 119.914 -0.057 0.000 2.357 31 V HA 0.403 4.522 4.120 -0.001 0.000 0.284 31 V C 0.227 176.293 176.094 -0.047 0.000 1.018 31 V CA -0.762 61.526 62.300 -0.019 0.000 0.841 31 V CB 1.467 33.344 31.823 0.091 0.000 0.991 31 V HN 0.820 nan 8.190 nan 0.000 0.437 32 E N 4.010 124.168 120.200 -0.070 0.000 2.197 32 E HA 0.540 4.890 4.350 -0.001 0.000 0.281 32 E C -1.552 175.032 176.600 -0.026 0.000 0.995 32 E CA -0.756 55.618 56.400 -0.044 0.000 0.808 32 E CB 1.863 31.534 29.700 -0.050 0.000 1.093 32 E HN 0.531 nan 8.360 nan 0.000 0.394 33 L N 4.028 125.256 121.223 0.008 0.000 2.341 33 L HA 0.466 4.805 4.340 -0.001 0.000 0.278 33 L C -0.596 176.322 176.870 0.080 0.000 1.005 33 L CA -0.126 54.743 54.840 0.048 0.000 0.818 33 L CB 1.858 43.968 42.059 0.085 0.000 1.259 33 L HN 0.643 nan 8.230 nan 0.000 0.418 34 T N 0.247 114.859 114.554 0.096 0.000 2.930 34 T HA 0.514 4.863 4.350 -0.001 0.000 0.290 34 T C -0.983 173.828 174.700 0.185 0.000 1.052 34 T CA -0.645 61.527 62.100 0.119 0.000 1.017 34 T CB 1.429 70.346 68.868 0.080 0.000 1.137 34 T HN 0.630 nan 8.240 nan 0.000 0.511 35 H N 1.184 120.301 119.070 0.079 0.000 2.727 35 H HA 0.564 5.120 4.556 -0.001 0.000 0.330 35 H C -0.290 175.073 175.328 0.058 0.000 0.986 35 H CA -0.588 55.516 56.048 0.093 0.000 1.251 35 H CB 1.551 31.369 29.762 0.095 0.000 1.493 35 H HN 0.941 nan 8.280 nan 0.000 0.515 36 S N 2.790 118.696 115.700 0.343 0.000 2.730 36 S HA 0.805 5.275 4.470 -0.001 0.000 0.284 36 S C 0.644 175.413 174.600 0.281 0.000 1.153 36 S CA 0.040 58.375 58.200 0.225 0.000 0.995 36 S CB 1.714 64.982 63.200 0.113 0.000 1.058 36 S HN 1.135 nan 8.310 nan 0.000 0.552 37 G N 0.442 109.325 108.800 0.138 0.000 2.681 37 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.220 37 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.220 37 G C 0.183 175.112 174.900 0.048 0.000 1.353 37 G CA -0.031 45.134 45.100 0.108 0.000 0.872 37 G HN 1.852 nan 8.290 nan 0.000 0.557 38 S N -1.190 114.523 115.700 0.021 0.000 2.733 38 S HA 0.460 4.929 4.470 -0.001 0.000 0.247 38 S C 0.210 174.776 174.600 -0.057 0.000 1.043 38 S CA -0.116 58.068 58.200 -0.028 0.000 1.066 38 S CB 0.707 63.901 63.200 -0.009 0.000 1.045 38 S HN 0.715 nan 8.310 nan 0.000 0.586 39 L N 4.824 126.016 121.223 -0.052 0.000 2.360 39 L HA 0.456 4.795 4.340 -0.001 0.000 0.276 39 L C -2.067 174.714 176.870 -0.149 0.000 1.121 39 L CA -1.925 52.877 54.840 -0.064 0.000 0.845 39 L CB -0.074 41.978 42.059 -0.011 0.000 1.143 39 L HN 0.060 nan 8.230 nan 0.000 0.452 40 P HA 0.057 nan 4.420 nan 0.000 0.273 40 P C 0.034 177.267 177.300 -0.112 0.000 1.250 40 P CA -0.430 62.608 63.100 -0.104 0.000 0.793 40 P CB 0.495 32.169 31.700 -0.044 0.000 1.011 41 K N 1.400 121.751 120.400 -0.083 0.000 2.283 41 K HA -0.122 4.197 4.320 -0.001 0.000 0.202 41 K C 0.982 177.603 176.600 0.036 0.000 1.048 41 K CA 1.430 57.677 56.287 -0.066 0.000 0.948 41 K CB -0.636 31.870 32.500 0.009 0.000 0.742 41 K HN 0.317 nan 8.250 nan 0.000 0.458 42 N N 1.666 120.426 118.700 0.100 0.000 2.467 42 N HA -0.094 4.645 4.740 -0.001 0.000 0.184 42 N C 1.630 177.282 175.510 0.238 0.000 1.106 42 N CA 1.050 54.236 53.050 0.227 0.000 0.892 42 N CB 0.464 39.041 38.487 0.149 0.000 0.969 42 N HN 0.304 nan 8.380 nan 0.000 0.454 43 V N -2.826 117.143 119.914 0.091 0.000 3.307 43 V HA 0.395 4.514 4.120 -0.001 0.000 0.244 43 V C 0.802 176.873 176.094 -0.038 0.000 1.196 43 V CA 0.316 62.666 62.300 0.082 0.000 1.132 43 V CB 0.013 31.863 31.823 0.045 0.000 0.875 43 V HN 0.115 nan 8.190 nan 0.000 0.468 44 M N 2.167 121.624 119.600 -0.239 0.000 3.731 44 M HA 0.649 5.128 4.480 -0.001 0.000 0.442 44 M C 0.180 176.044 176.300 -0.727 0.000 1.776 44 M CA -0.239 54.824 55.300 -0.394 0.000 0.646 44 M CB 0.124 32.640 32.600 -0.140 0.000 1.439 44 M HN 0.382 nan 8.290 nan 0.000 0.523 45 G N 0.412 108.532 108.800 -1.134 0.000 2.503 45 G HA2 0.486 4.446 3.960 -0.001 0.000 0.257 45 G HA3 0.486 4.446 3.960 -0.001 0.000 0.257 45 G C -0.914 173.446 174.900 -0.901 0.000 1.214 45 G CA -0.118 44.497 45.100 -0.807 0.000 0.839 45 G HN 0.606 nan 8.290 nan 0.000 0.559 46 H N 0.159 119.216 119.070 -0.021 0.000 2.806 46 H HA 0.351 4.906 4.556 -0.001 0.000 0.367 46 H C -0.259 175.174 175.328 0.174 0.000 1.136 46 H CA -0.799 55.286 56.048 0.062 0.000 1.178 46 H CB 2.350 32.105 29.762 -0.012 0.000 1.718 46 H HN 0.691 nan 8.280 nan 0.000 0.540 47 N N 1.642 120.556 118.700 0.357 0.000 2.577 47 N HA 0.461 5.201 4.740 -0.001 0.000 0.285 47 N C -1.286 174.419 175.510 0.325 0.000 1.309 47 N CA -0.920 52.306 53.050 0.294 0.000 0.798 47 N CB 1.854 40.486 38.487 0.242 0.000 1.463 47 N HN 0.538 nan 8.380 nan 0.000 0.518 48 L N 0.179 121.521 121.223 0.198 0.000 2.381 48 L HA 0.678 5.017 4.340 -0.001 0.000 0.274 48 L C -1.572 175.284 176.870 -0.023 0.000 0.988 48 L CA -0.796 54.104 54.840 0.100 0.000 0.824 48 L CB 1.455 43.489 42.059 -0.041 0.000 1.263 48 L HN 0.397 nan 8.230 nan 0.000 0.410 49 V N 5.949 125.752 119.914 -0.186 0.000 2.540 49 V HA 0.483 4.603 4.120 -0.001 0.000 0.302 49 V C -0.052 175.955 176.094 -0.145 0.000 1.035 49 V CA -0.468 61.646 62.300 -0.310 0.000 0.873 49 V CB 1.911 33.194 31.823 -0.900 0.000 0.992 49 V HN 0.565 nan 8.190 nan 0.000 0.428 50 I N 4.499 125.039 120.570 -0.050 0.000 2.354 50 I HA 0.695 4.864 4.170 -0.001 0.000 0.292 50 I C 0.206 176.399 176.117 0.128 0.000 0.989 50 I CA 0.142 61.464 61.300 0.038 0.000 1.188 50 I CB 1.821 39.707 38.000 -0.190 0.000 1.342 50 I HN 0.852 nan 8.210 nan 0.000 0.457 51 S N 4.615 120.489 115.700 0.289 0.000 2.643 51 S HA 0.507 4.977 4.470 -0.001 0.000 0.270 51 S C -0.909 173.896 174.600 0.342 0.000 1.166 51 S CA -1.229 57.156 58.200 0.307 0.000 0.815 51 S CB 1.442 64.832 63.200 0.317 0.000 1.139 51 S HN 0.462 nan 8.310 nan 0.000 0.472 52 K N 0.937 121.456 120.400 0.199 0.000 2.414 52 K HA 0.121 4.440 4.320 -0.001 0.000 0.272 52 K C 1.129 177.693 176.600 -0.061 0.000 0.993 52 K CA 0.045 56.263 56.287 -0.115 0.000 0.964 52 K CB 0.290 32.669 32.500 -0.201 0.000 0.925 52 K HN 0.761 nan 8.250 nan 0.000 0.487 53 E N 1.892 122.022 120.200 -0.116 0.000 2.118 53 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 53 E C 1.702 178.234 176.600 -0.113 0.000 0.992 53 E CA 1.445 57.789 56.400 -0.093 0.000 0.804 53 E CB 0.033 29.677 29.700 -0.093 0.000 0.741 53 E HN 0.720 nan 8.360 nan 0.000 0.458 54 A N 0.805 123.559 122.820 -0.110 0.000 2.019 54 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 54 A C 1.426 178.954 177.584 -0.094 0.000 1.164 54 A CA 1.693 53.673 52.037 -0.096 0.000 0.644 54 A CB -0.107 18.843 19.000 -0.084 0.000 0.805 54 A HN 0.186 nan 8.150 nan 0.000 0.449 55 D N -1.195 119.154 120.400 -0.085 0.000 2.360 55 D HA 0.118 4.758 4.640 -0.001 0.000 0.210 55 D C 1.857 178.076 176.300 -0.134 0.000 1.047 55 D CA 0.240 54.202 54.000 -0.063 0.000 0.854 55 D CB -0.116 40.686 40.800 0.004 0.000 0.936 55 D HN 0.456 nan 8.370 nan 0.000 0.514 56 M N 0.076 119.509 119.600 -0.279 0.000 2.065 56 M HA -0.221 4.258 4.480 -0.001 0.000 0.259 56 M C 2.202 178.102 176.300 -0.667 0.000 1.069 56 M CA 1.517 56.360 55.300 -0.761 0.000 1.110 56 M CB -0.214 31.894 32.600 -0.820 0.000 1.328 56 M HN -0.092 nan 8.290 nan 0.000 0.405 57 Q N 0.452 120.035 119.800 -0.362 0.000 2.079 57 Q HA -0.068 4.271 4.340 -0.001 0.000 0.200 57 Q C -0.855 175.072 176.000 -0.121 0.000 0.974 57 Q CA 1.776 57.450 55.803 -0.217 0.000 0.840 57 Q CB -1.257 27.395 28.738 -0.143 0.000 0.898 57 Q HN 0.227 nan 8.270 nan 0.000 0.430 58 P HA -0.095 nan 4.420 nan 0.000 0.217 58 P C 0.888 178.187 177.300 -0.001 0.000 1.150 58 P CA 1.172 64.249 63.100 -0.039 0.000 0.832 58 P CB -0.054 31.627 31.700 -0.032 0.000 0.787 59 I N -0.402 120.178 120.570 0.016 0.000 2.127 59 I HA -0.291 3.878 4.170 -0.001 0.000 0.241 59 I C 2.351 178.560 176.117 0.154 0.000 1.075 59 I CA 1.696 63.068 61.300 0.120 0.000 1.334 59 I CB -0.932 37.238 38.000 0.282 0.000 1.040 59 I HN -0.082 nan 8.210 nan 0.000 0.405 60 A N 0.266 123.178 122.820 0.154 0.000 1.908 60 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 60 A C 2.376 180.010 177.584 0.083 0.000 1.181 60 A CA 2.600 54.745 52.037 0.181 0.000 0.627 60 A CB -1.191 17.888 19.000 0.131 0.000 0.818 60 A HN 0.412 nan 8.150 nan 0.000 0.445 61 T N 0.032 114.607 114.554 0.035 0.000 2.788 61 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 61 T C 1.465 176.183 174.700 0.030 0.000 1.044 61 T CA 1.584 63.695 62.100 0.019 0.000 1.139 61 T CB -0.379 68.489 68.868 0.000 0.000 0.867 61 T HN 0.452 nan 8.240 nan 0.000 0.454 62 D N 0.637 121.060 120.400 0.039 0.000 2.183 62 D HA 0.028 4.668 4.640 -0.001 0.000 0.203 62 D C 2.342 178.672 176.300 0.051 0.000 0.969 62 D CA 0.843 54.866 54.000 0.037 0.000 0.842 62 D CB -0.640 40.180 40.800 0.033 0.000 0.957 62 D HN 0.466 nan 8.370 nan 0.000 0.484 63 G N 0.931 109.780 108.800 0.082 0.000 2.422 63 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.218 63 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.218 63 G C 1.786 176.788 174.900 0.170 0.000 1.146 63 G CA 0.210 45.380 45.100 0.117 0.000 0.769 63 G HN 0.253 nan 8.290 nan 0.000 0.547 64 L N 0.883 122.180 121.223 0.122 0.000 2.034 64 L HA -0.199 4.140 4.340 -0.001 0.000 0.217 64 L C 3.074 180.019 176.870 0.124 0.000 1.077 64 L CA 1.747 56.655 54.840 0.113 0.000 0.769 64 L CB -0.442 41.634 42.059 0.028 0.000 0.890 64 L HN 0.216 nan 8.230 nan 0.000 0.435 65 S N -0.695 115.040 115.700 0.059 0.000 2.461 65 S HA 0.020 4.490 4.470 -0.001 0.000 0.228 65 S C 2.028 176.619 174.600 -0.015 0.000 1.005 65 S CA 0.761 58.973 58.200 0.020 0.000 0.942 65 S CB -0.003 63.203 63.200 0.009 0.000 0.776 65 S HN 0.485 nan 8.310 nan 0.000 0.514 66 A N 1.200 124.006 122.820 -0.024 0.000 2.014 66 A HA 0.474 4.794 4.320 -0.001 0.000 0.218 66 A C 1.341 178.801 177.584 -0.206 0.000 1.163 66 A CA 0.859 52.843 52.037 -0.088 0.000 0.652 66 A CB -0.960 17.997 19.000 -0.072 0.000 0.808 66 A HN 0.901 nan 8.150 nan 0.000 0.449 67 G N -1.562 107.026 108.800 -0.353 0.000 2.758 67 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.686 67 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.686 67 G C 0.497 174.763 174.900 -1.056 0.000 1.389 67 G CA -0.174 44.547 45.100 -0.631 0.000 0.845 67 G HN 0.788 nan 8.290 nan 0.000 0.572 68 I N -0.124 119.821 120.570 -1.042 0.000 2.614 68 I HA -0.071 4.099 4.170 -0.001 0.000 0.258 68 I C 1.910 177.857 176.117 -0.283 0.000 1.189 68 I CA 1.707 62.597 61.300 -0.684 0.000 1.462 68 I CB -0.065 37.822 38.000 -0.189 0.000 1.092 68 I HN 0.553 nan 8.210 nan 0.000 0.442 69 D N 1.116 121.376 120.400 -0.233 0.000 2.219 69 D HA -0.111 4.528 4.640 -0.001 0.000 0.205 69 D C 1.469 177.708 176.300 -0.102 0.000 0.970 69 D CA 0.975 54.903 54.000 -0.120 0.000 0.851 69 D CB 0.014 40.757 40.800 -0.095 0.000 0.943 69 D HN 0.340 nan 8.370 nan 0.000 0.488 70 K N 0.780 121.084 120.400 -0.159 0.000 2.446 70 K HA 0.057 4.376 4.320 -0.001 0.000 0.203 70 K C 0.015 176.556 176.600 -0.099 0.000 1.027 70 K CA -0.005 56.217 56.287 -0.110 0.000 1.166 70 K CB 0.803 33.231 32.500 -0.120 0.000 0.869 70 K HN -0.060 nan 8.250 nan 0.000 0.504 71 Q N -0.687 119.062 119.800 -0.086 0.000 2.481 71 Q HA -0.231 4.109 4.340 -0.001 0.000 0.272 71 Q C -0.776 175.253 176.000 0.048 0.000 1.157 71 Q CA 0.669 56.482 55.803 0.017 0.000 0.935 71 Q CB -2.957 25.840 28.738 0.097 0.000 1.338 71 Q HN 0.511 nan 8.270 nan 0.000 0.494 72 Y N -2.695 117.579 120.300 -0.044 0.000 3.305 72 Y HA -0.161 4.389 4.550 0.000 0.000 0.212 72 Y C -0.150 175.710 175.900 -0.066 0.000 1.248 72 Y CA 0.762 58.820 58.100 -0.071 0.000 1.359 72 Y CB -0.915 37.489 38.460 -0.093 0.000 1.407 72 Y HN 0.335 nan 8.280 nan 0.000 0.572 73 L N 0.294 121.502 121.223 -0.024 0.000 2.470 73 L HA 0.369 4.709 4.340 -0.001 0.000 0.268 73 L C 0.012 176.845 176.870 -0.061 0.000 0.964 73 L CA -1.594 53.208 54.840 -0.064 0.000 0.839 73 L CB 1.772 43.686 42.059 -0.242 0.000 1.276 73 L HN 0.147 nan 8.230 nan 0.000 0.403 74 K N 1.915 122.302 120.400 -0.022 0.000 2.484 74 K HA -0.019 4.300 4.320 -0.001 0.000 0.280 74 K C -0.206 176.378 176.600 -0.026 0.000 1.013 74 K CA 0.011 56.288 56.287 -0.017 0.000 1.029 74 K CB 0.374 32.877 32.500 0.004 0.000 0.902 74 K HN 0.667 nan 8.250 nan 0.000 0.481 75 D N 3.103 123.489 120.400 -0.023 0.000 2.458 75 D HA 0.103 4.743 4.640 -0.001 0.000 0.243 75 D C 0.785 177.087 176.300 0.003 0.000 1.146 75 D CA 1.536 55.528 54.000 -0.013 0.000 0.877 75 D CB 0.347 41.142 40.800 -0.008 0.000 1.176 75 D HN 0.732 nan 8.370 nan 0.000 0.461 76 G N 3.476 112.285 108.800 0.015 0.000 2.179 76 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.257 76 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.257 76 G C 0.160 175.075 174.900 0.026 0.000 1.010 76 G CA 0.168 45.284 45.100 0.026 0.000 0.736 76 G HN 0.785 nan 8.290 nan 0.000 0.513 77 D N 0.279 120.690 120.400 0.019 0.000 2.472 77 D HA 0.397 5.036 4.640 -0.001 0.000 0.248 77 D C 1.555 177.879 176.300 0.040 0.000 1.174 77 D CA 0.659 54.674 54.000 0.026 0.000 0.883 77 D CB 0.735 41.549 40.800 0.022 0.000 1.149 77 D HN 0.446 nan 8.370 nan 0.000 0.488 78 A N 5.090 127.934 122.820 0.040 0.000 2.119 78 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 78 A C 1.981 179.600 177.584 0.058 0.000 1.153 78 A CA 0.779 52.843 52.037 0.046 0.000 0.692 78 A CB -0.003 19.020 19.000 0.038 0.000 0.799 78 A HN 0.639 nan 8.150 nan 0.000 0.458 79 R N -0.808 119.730 120.500 0.063 0.000 2.275 79 R HA 0.121 4.461 4.340 -0.001 0.000 0.199 79 R C -0.352 176.011 176.300 0.106 0.000 0.989 79 R CA 0.108 56.256 56.100 0.081 0.000 1.016 79 R CB 0.073 30.418 30.300 0.075 0.000 0.918 79 R HN 0.281 nan 8.270 nan 0.000 0.473 80 V N 2.249 122.218 119.914 0.091 0.000 2.385 80 V HA 0.026 4.146 4.120 -0.001 0.000 0.269 80 V C 1.416 177.546 176.094 0.059 0.000 1.043 80 V CA -0.104 62.250 62.300 0.091 0.000 0.906 80 V CB 1.212 33.077 31.823 0.070 0.000 0.995 80 V HN 0.150 nan 8.190 nan 0.000 0.467 81 I N 3.452 124.031 120.570 0.016 0.000 2.286 81 I HA 0.133 4.302 4.170 -0.001 0.000 0.245 81 I C 1.055 177.079 176.117 -0.155 0.000 1.104 81 I CA 1.363 62.614 61.300 -0.083 0.000 1.397 81 I CB -0.429 37.447 38.000 -0.206 0.000 1.072 81 I HN 0.740 nan 8.210 nan 0.000 0.417 82 A N -0.237 122.480 122.820 -0.172 0.000 2.597 82 A HA 0.625 4.944 4.320 -0.001 0.000 0.292 82 A C -1.173 176.393 177.584 -0.030 0.000 1.057 82 A CA -0.493 51.448 52.037 -0.160 0.000 0.674 82 A CB 1.096 19.835 19.000 -0.436 0.000 1.278 82 A HN 0.559 nan 8.150 nan 0.000 0.416 83 H N -1.479 117.541 119.070 -0.083 0.000 3.064 83 H HA 0.773 5.328 4.556 -0.001 0.000 0.352 83 H C -0.301 175.017 175.328 -0.016 0.000 1.260 83 H CA -0.095 55.914 56.048 -0.065 0.000 1.160 83 H CB 0.968 30.693 29.762 -0.061 0.000 1.879 83 H HN 1.008 nan 8.280 nan 0.000 0.544 84 T N -0.580 113.980 114.554 0.011 0.000 2.862 84 T HA 0.409 4.758 4.350 -0.001 0.000 0.276 84 T C 0.192 174.986 174.700 0.156 0.000 0.974 84 T CA -1.160 60.939 62.100 -0.002 0.000 0.966 84 T CB 0.994 69.895 68.868 0.054 0.000 1.072 84 T HN 0.672 nan 8.240 nan 0.000 0.538 85 K N 0.250 120.714 120.400 0.107 0.000 2.286 85 K HA 0.323 4.643 4.320 -0.001 0.000 0.256 85 K C -0.370 176.341 176.600 0.185 0.000 0.999 85 K CA -0.555 55.827 56.287 0.159 0.000 0.908 85 K CB 0.310 32.870 32.500 0.100 0.000 0.981 85 K HN 0.372 nan 8.250 nan 0.000 0.500 86 V N 4.097 124.131 119.914 0.199 0.000 2.470 86 V HA 0.117 4.236 4.120 -0.001 0.000 0.276 86 V C 0.258 176.450 176.094 0.163 0.000 1.040 86 V CA -0.076 62.359 62.300 0.226 0.000 1.008 86 V CB -0.416 31.598 31.823 0.318 0.000 0.990 86 V HN 0.512 nan 8.190 nan 0.000 0.477 87 I N 2.462 123.127 120.570 0.159 0.000 2.603 87 I HA 0.992 5.161 4.170 -0.001 0.000 0.300 87 I C 0.449 176.618 176.117 0.086 0.000 1.017 87 I CA -0.523 60.847 61.300 0.117 0.000 1.098 87 I CB 2.077 40.159 38.000 0.137 0.000 1.279 87 I HN 0.551 nan 8.210 nan 0.000 0.437 88 G N 2.373 111.150 108.800 -0.038 0.000 2.753 88 G HA2 0.665 4.624 3.960 -0.001 0.000 0.285 88 G HA3 0.665 4.624 3.960 -0.001 0.000 0.285 88 G C -0.496 174.101 174.900 -0.505 0.000 1.344 88 G CA -0.786 44.157 45.100 -0.261 0.000 1.050 88 G HN 1.040 nan 8.290 nan 0.000 0.532 89 A N -1.417 120.920 122.820 -0.805 0.000 2.580 89 A HA 0.470 4.789 4.320 -0.001 0.000 0.244 89 A C 1.619 179.071 177.584 -0.219 0.000 1.045 89 A CA 1.575 53.254 52.037 -0.597 0.000 0.761 89 A CB -0.689 18.090 19.000 -0.369 0.000 0.962 89 A HN 2.593 nan 8.150 nan 0.000 0.512 90 G N 1.932 110.673 108.800 -0.098 0.000 2.241 90 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.244 90 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.244 90 G C 0.113 175.009 174.900 -0.007 0.000 0.998 90 G CA 0.544 45.625 45.100 -0.032 0.000 0.621 90 G HN 0.866 nan 8.290 nan 0.000 0.519 91 E N 0.279 120.475 120.200 -0.007 0.000 2.280 91 E HA 0.722 5.072 4.350 -0.001 0.000 0.261 91 E C 0.050 176.683 176.600 0.055 0.000 1.088 91 E CA -0.352 56.059 56.400 0.020 0.000 0.915 91 E CB 0.937 30.647 29.700 0.016 0.000 1.141 91 E HN 0.287 nan 8.360 nan 0.000 0.433 92 K N 0.653 121.082 120.400 0.047 0.000 2.508 92 K HA 0.434 4.753 4.320 -0.001 0.000 0.260 92 K C -1.537 175.088 176.600 0.042 0.000 0.949 92 K CA -0.776 55.542 56.287 0.051 0.000 0.834 92 K CB 2.063 34.583 32.500 0.033 0.000 1.365 92 K HN 0.348 nan 8.250 nan 0.000 0.437 93 D N 0.071 120.497 120.400 0.043 0.000 2.602 93 D HA 0.456 5.096 4.640 -0.001 0.000 0.236 93 D C -1.694 174.613 176.300 0.011 0.000 1.209 93 D CA -0.194 53.822 54.000 0.027 0.000 0.831 93 D CB 2.009 42.833 40.800 0.040 0.000 1.478 93 D HN 0.463 nan 8.370 nan 0.000 0.438 94 S N 0.199 115.895 115.700 -0.006 0.000 2.564 94 S HA 0.778 5.247 4.470 -0.001 0.000 0.274 94 S C -1.646 172.941 174.600 -0.021 0.000 1.124 94 S CA -0.768 57.422 58.200 -0.018 0.000 0.869 94 S CB 1.722 64.903 63.200 -0.032 0.000 1.105 94 S HN 0.566 nan 8.310 nan 0.000 0.472 95 V N 1.697 121.608 119.914 -0.005 0.000 2.668 95 V HA 0.698 4.818 4.120 -0.001 0.000 0.304 95 V C -0.964 175.187 176.094 0.094 0.000 1.071 95 V CA -0.016 62.294 62.300 0.018 0.000 0.894 95 V CB 1.927 33.743 31.823 -0.012 0.000 1.008 95 V HN 1.148 nan 8.190 nan 0.000 0.425 96 T N 8.065 122.666 114.554 0.078 0.000 2.867 96 T HA 0.789 5.139 4.350 -0.001 0.000 0.282 96 T C -0.766 174.051 174.700 0.194 0.000 1.000 96 T CA -0.065 62.080 62.100 0.074 0.000 1.042 96 T CB 0.992 69.845 68.868 -0.024 0.000 0.973 96 T HN 0.792 nan 8.240 nan 0.000 0.465 97 F N -0.692 119.271 119.950 0.022 0.000 2.643 97 F HA 0.629 5.155 4.527 -0.001 0.000 0.314 97 F C -0.980 174.839 175.800 0.031 0.000 1.096 97 F CA -1.567 56.445 58.000 0.020 0.000 0.953 97 F CB 0.806 39.817 39.000 0.018 0.000 1.345 97 F HN 0.219 nan 8.300 nan 0.000 0.468 98 D N 1.764 122.200 120.400 0.060 0.000 2.348 98 D HA 0.203 4.842 4.640 -0.001 0.000 0.253 98 D C 1.199 177.481 176.300 -0.030 0.000 1.161 98 D CA 0.013 53.996 54.000 -0.029 0.000 0.876 98 D CB 2.218 43.040 40.800 0.037 0.000 1.160 98 D HN 0.495 nan 8.370 nan 0.000 0.459 99 V N 2.398 122.221 119.914 -0.152 0.000 2.970 99 V HA -0.205 3.914 4.120 -0.001 0.000 0.260 99 V C 2.308 178.390 176.094 -0.020 0.000 1.100 99 V CA 1.543 63.775 62.300 -0.113 0.000 1.122 99 V CB -0.625 31.109 31.823 -0.147 0.000 0.721 99 V HN 0.570 nan 8.190 nan 0.000 0.483 100 S N 0.339 116.037 115.700 -0.004 0.000 2.419 100 S HA -0.231 4.238 4.470 -0.001 0.000 0.235 100 S C 1.827 176.447 174.600 0.034 0.000 1.019 100 S CA 1.174 59.382 58.200 0.014 0.000 0.982 100 S CB -0.421 62.789 63.200 0.017 0.000 0.789 100 S HN 0.636 nan 8.310 nan 0.000 0.490 101 K N 0.716 121.153 120.400 0.061 0.000 2.283 101 K HA 0.139 4.459 4.320 -0.001 0.000 0.202 101 K C 0.139 176.744 176.600 0.008 0.000 1.048 101 K CA 0.416 56.741 56.287 0.064 0.000 0.948 101 K CB -0.333 32.232 32.500 0.108 0.000 0.742 101 K HN 0.442 nan 8.250 nan 0.000 0.458 102 L N 2.180 123.365 121.223 -0.063 0.000 2.342 102 L HA 0.162 4.502 4.340 -0.001 0.000 0.285 102 L C 0.080 176.959 176.870 0.015 0.000 1.095 102 L CA -0.753 53.932 54.840 -0.259 0.000 0.843 102 L CB 0.695 42.523 42.059 -0.383 0.000 1.201 102 L HN 0.012 nan 8.230 nan 0.000 0.445 103 A N 3.639 126.596 122.820 0.229 0.000 2.491 103 A HA 0.495 4.814 4.320 -0.001 0.000 0.261 103 A C 0.795 178.513 177.584 0.224 0.000 1.101 103 A CA -0.268 51.901 52.037 0.220 0.000 0.772 103 A CB 0.277 19.409 19.000 0.219 0.000 1.043 103 A HN 0.809 nan 8.150 nan 0.000 0.501 104 A N 2.305 125.200 122.820 0.125 0.000 2.546 104 A HA 0.469 4.789 4.320 -0.001 0.000 0.243 104 A C 1.687 179.321 177.584 0.084 0.000 1.063 104 A CA 0.862 52.956 52.037 0.096 0.000 0.757 104 A CB -0.577 18.457 19.000 0.058 0.000 0.991 104 A HN 2.729 nan 8.150 nan 0.000 0.503 105 G N 1.370 110.214 108.800 0.075 0.000 2.241 105 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.244 105 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.244 105 G C 0.261 175.169 174.900 0.014 0.000 0.998 105 G CA 0.630 45.754 45.100 0.039 0.000 0.621 105 G HN 0.981 nan 8.290 nan 0.000 0.519 106 E N 0.870 121.083 120.200 0.022 0.000 2.349 106 E HA 0.673 5.022 4.350 -0.001 0.000 0.262 106 E C 0.301 176.777 176.600 -0.208 0.000 1.088 106 E CA -0.266 56.052 56.400 -0.136 0.000 0.899 106 E CB 0.489 30.045 29.700 -0.239 0.000 1.044 106 E HN 0.312 nan 8.360 nan 0.000 0.420 107 K N 2.004 122.200 120.400 -0.340 0.000 2.185 107 K HA 0.357 4.677 4.320 -0.001 0.000 0.269 107 K C -1.192 175.132 176.600 -0.460 0.000 0.987 107 K CA -0.490 55.650 56.287 -0.245 0.000 0.865 107 K CB 0.884 33.302 32.500 -0.135 0.000 1.090 107 K HN 0.404 nan 8.250 nan 0.000 0.450 108 Y N -0.427 119.886 120.300 0.021 0.000 2.602 108 Y HA 0.676 5.226 4.550 -0.001 0.000 0.342 108 Y C 0.574 176.505 175.900 0.051 0.000 1.029 108 Y CA -0.740 57.383 58.100 0.038 0.000 1.080 108 Y CB 2.619 41.105 38.460 0.043 0.000 1.284 108 Y HN 0.689 nan 8.280 nan 0.000 0.485 109 G N 0.465 109.419 108.800 0.257 0.000 2.692 109 G HA2 0.580 4.539 3.960 -0.001 0.000 0.291 109 G HA3 0.580 4.539 3.960 -0.001 0.000 0.291 109 G C -2.144 172.946 174.900 0.317 0.000 1.423 109 G CA -0.879 44.331 45.100 0.183 0.000 0.843 109 G HN 0.522 nan 8.290 nan 0.000 0.486 110 F N -0.157 119.895 119.950 0.171 0.000 2.546 110 F HA 0.915 5.442 4.527 -0.001 0.000 0.320 110 F C -0.905 175.092 175.800 0.329 0.000 1.076 110 F CA -1.866 56.228 58.000 0.156 0.000 0.928 110 F CB 1.857 40.821 39.000 -0.061 0.000 1.189 110 F HN 0.620 nan 8.300 nan 0.000 0.465 111 F N 0.868 120.981 119.950 0.273 0.000 2.745 111 F HA 0.678 5.204 4.527 -0.002 0.000 0.316 111 F C -1.601 174.482 175.800 0.472 0.000 1.155 111 F CA -2.171 56.017 58.000 0.313 0.000 0.937 111 F CB 0.679 39.771 39.000 0.153 0.000 1.361 111 F HN 0.862 nan 8.300 nan 0.000 0.472 112 C N 1.778 121.427 119.300 0.582 0.000 2.319 112 C HA 0.652 5.112 4.460 -0.001 0.000 0.335 112 C C 1.256 176.466 174.990 0.367 0.000 1.274 112 C CA 0.408 59.659 59.018 0.387 0.000 1.806 112 C CB 0.311 28.262 27.740 0.352 0.000 2.329 112 C HN 1.021 nan 8.230 nan 0.000 0.524 113 S N 4.249 120.071 115.700 0.204 0.000 2.556 113 S HA 0.162 4.632 4.470 -0.001 0.000 0.216 113 S C 0.181 174.826 174.600 0.075 0.000 0.970 113 S CA -0.278 58.066 58.200 0.239 0.000 0.912 113 S CB -0.351 62.957 63.200 0.179 0.000 0.790 113 S HN 0.773 nan 8.310 nan 0.000 0.504 114 F N 3.973 123.826 119.950 -0.163 0.000 2.578 114 F HA 0.310 4.836 4.527 -0.001 0.000 0.376 114 F C -2.394 173.013 175.800 -0.655 0.000 1.085 114 F CA -1.946 55.705 58.000 -0.582 0.000 1.260 114 F CB 0.170 38.749 39.000 -0.703 0.000 1.095 114 F HN 0.039 nan 8.300 nan 0.000 0.573 115 P HA 0.047 nan 4.420 nan 0.000 0.255 115 P C 0.414 177.630 177.300 -0.140 0.000 1.161 115 P CA 1.844 64.638 63.100 -0.510 0.000 0.768 115 P CB 0.071 31.384 31.700 -0.645 0.000 0.746 116 G N 2.476 111.274 108.800 -0.004 0.000 2.199 116 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.254 116 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.254 116 G C 1.027 176.075 174.900 0.248 0.000 0.982 116 G CA 0.152 45.321 45.100 0.114 0.000 0.632 116 G HN 0.663 nan 8.290 nan 0.000 0.529 117 H N -0.462 118.665 119.070 0.095 0.000 2.482 117 H HA 0.245 4.801 4.556 0.001 0.000 0.286 117 H C 2.644 178.016 175.328 0.074 0.000 1.017 117 H CA 0.562 56.669 56.048 0.097 0.000 1.322 117 H CB 0.337 30.194 29.762 0.158 0.000 1.426 117 H HN 0.466 nan 8.280 nan 0.000 0.546 118 I N 1.571 122.282 120.570 0.236 0.000 2.248 118 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 118 I C 2.381 178.550 176.117 0.087 0.000 1.107 118 I CA 1.513 62.928 61.300 0.191 0.000 1.373 118 I CB -0.047 38.033 38.000 0.134 0.000 1.055 118 I HN 0.235 nan 8.210 nan 0.000 0.418 119 S N 0.678 116.409 115.700 0.051 0.000 2.399 119 S HA -0.176 4.294 4.470 -0.001 0.000 0.231 119 S C 1.820 176.420 174.600 0.000 0.000 1.022 119 S CA 1.319 59.526 58.200 0.011 0.000 0.983 119 S CB -0.336 62.867 63.200 0.006 0.000 0.803 119 S HN 0.474 nan 8.310 nan 0.000 0.480 120 M N 0.115 119.713 119.600 -0.004 0.000 2.516 120 M HA 0.369 4.848 4.480 -0.001 0.000 0.259 120 M C 0.454 176.718 176.300 -0.059 0.000 1.146 120 M CA 0.694 55.965 55.300 -0.048 0.000 1.122 120 M CB -0.425 32.116 32.600 -0.099 0.000 1.341 120 M HN 0.353 nan 8.290 nan 0.000 0.478 121 M N 2.106 121.696 119.600 -0.017 0.000 2.389 121 M HA 0.307 4.786 4.480 -0.001 0.000 0.206 121 M C -0.764 175.709 176.300 0.289 0.000 0.976 121 M CA -0.194 55.097 55.300 -0.015 0.000 0.648 121 M CB 0.747 33.144 32.600 -0.340 0.000 1.474 121 M HN 0.024 nan 8.290 nan 0.000 0.398 122 K N -0.251 120.240 120.400 0.151 0.000 2.536 122 K HA 0.960 5.279 4.320 -0.001 0.000 0.269 122 K C -0.901 175.425 176.600 -0.458 0.000 0.965 122 K CA -0.961 55.279 56.287 -0.079 0.000 0.860 122 K CB 2.586 35.063 32.500 -0.038 0.000 1.423 122 K HN 0.334 nan 8.250 nan 0.000 0.438 123 G N 0.149 108.280 108.800 -1.115 0.000 2.749 123 G HA2 0.588 4.548 3.960 -0.001 0.000 0.300 123 G HA3 0.588 4.548 3.960 -0.001 0.000 0.300 123 G C -1.278 173.271 174.900 -0.585 0.000 1.352 123 G CA -0.656 43.856 45.100 -0.979 0.000 0.789 123 G HN 0.783 nan 8.290 nan 0.000 0.509 124 T N -2.183 112.304 114.554 -0.113 0.000 2.925 124 T HA 0.663 5.013 4.350 -0.001 0.000 0.285 124 T C -0.295 174.568 174.700 0.270 0.000 1.021 124 T CA -0.551 61.594 62.100 0.074 0.000 1.042 124 T CB 1.655 70.555 68.868 0.054 0.000 1.037 124 T HN 1.671 nan 8.240 nan 0.000 0.481 125 V N 0.908 120.963 119.914 0.236 0.000 2.384 125 V HA 0.680 4.800 4.120 -0.001 0.000 0.287 125 V C -0.547 175.611 176.094 0.108 0.000 1.020 125 V CA -0.297 62.105 62.300 0.169 0.000 0.850 125 V CB 1.280 33.181 31.823 0.129 0.000 0.987 125 V HN 1.075 nan 8.190 nan 0.000 0.436 126 T N 8.205 122.788 114.554 0.049 0.000 2.743 126 T HA 0.482 4.832 4.350 -0.001 0.000 0.292 126 T C -0.475 174.218 174.700 -0.013 0.000 0.972 126 T CA -0.123 61.997 62.100 0.034 0.000 0.967 126 T CB 0.984 69.870 68.868 0.030 0.000 0.926 126 T HN 0.684 nan 8.240 nan 0.000 0.459 127 L N 6.038 127.265 121.223 0.006 0.000 2.283 127 L HA 0.462 4.801 4.340 -0.001 0.000 0.287 127 L C 0.085 176.948 176.870 -0.011 0.000 1.073 127 L CA 0.133 54.959 54.840 -0.024 0.000 0.822 127 L CB -0.428 41.634 42.059 0.004 0.000 1.186 127 L HN 0.655 nan 8.230 nan 0.000 0.436 128 K N 0.000 120.384 120.400 -0.026 0.000 2.780 128 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 128 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543