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 3nl9_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQPNYYQDVK QFHQTFHHPG ADQPTAIPLD RGVKRATWTA EEAVVEFLHQ DATA SEQUENCE SSQNETEFLA AIETFKAGLD QAVKKSLKET YPVTEVERLV GQGDALTDAL DATA SEQUENCE YFIXGSFVEA GLEPGPLFEI VQQANXAKLG PDGQPIFRES DQKVXKPDGW DATA SEQUENCE LPPEPQLEAE VVRQXKEKA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.556 176.600 -0.073 0.000 0.988 2 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 2 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 3 Q N 2.304 122.048 119.800 -0.093 0.000 2.313 3 Q HA 0.360 4.688 4.340 -0.021 0.000 0.266 3 Q C -2.170 173.665 176.000 -0.275 0.000 0.989 3 Q CA -1.707 53.998 55.803 -0.163 0.000 0.890 3 Q CB 0.851 29.517 28.738 -0.120 0.000 1.200 3 Q HN 0.419 nan 8.270 nan 0.000 0.396 4 P HA 0.042 nan 4.420 nan 0.000 0.272 4 P C -0.758 176.154 177.300 -0.646 0.000 1.223 4 P CA -0.315 62.478 63.100 -0.511 0.000 0.784 4 P CB 0.474 31.847 31.700 -0.545 0.000 0.923 5 N N 1.515 120.024 118.700 -0.319 0.000 2.605 5 N HA 0.009 4.736 4.740 -0.021 0.000 0.258 5 N C 0.588 176.006 175.510 -0.154 0.000 1.156 5 N CA 0.098 53.034 53.050 -0.189 0.000 1.008 5 N CB -0.377 38.090 38.487 -0.033 0.000 1.354 5 N HN 0.271 nan 8.380 nan 0.000 0.509 6 Y N 1.701 121.880 120.300 -0.202 0.000 2.081 6 Y HA -0.300 4.237 4.550 -0.021 0.000 0.280 6 Y C 1.976 177.878 175.900 0.004 0.000 1.163 6 Y CA 1.766 59.636 58.100 -0.383 0.000 1.135 6 Y CB -0.797 37.347 38.460 -0.528 0.000 0.970 6 Y HN 0.571 nan 8.280 nan 0.000 0.498 7 Y N 0.774 121.145 120.300 0.118 0.000 2.200 7 Y HA -0.237 4.301 4.550 -0.021 0.000 0.290 7 Y C 2.316 178.282 175.900 0.111 0.000 1.137 7 Y CA 1.610 59.773 58.100 0.105 0.000 1.163 7 Y CB -0.382 38.116 38.460 0.064 0.000 0.988 7 Y HN 0.072 nan 8.280 nan 0.000 0.518 8 Q N 0.254 120.097 119.800 0.071 0.000 2.170 8 Q HA -0.168 4.160 4.340 -0.021 0.000 0.203 8 Q C 1.720 177.739 176.000 0.032 0.000 0.976 8 Q CA 1.622 57.423 55.803 -0.004 0.000 0.858 8 Q CB -0.389 28.393 28.738 0.074 0.000 0.907 8 Q HN 0.575 nan 8.270 nan 0.000 0.433 9 D N -0.101 120.376 120.400 0.129 0.000 2.097 9 D HA -0.093 4.534 4.640 -0.021 0.000 0.197 9 D C 2.075 178.519 176.300 0.239 0.000 0.984 9 D CA 0.796 54.927 54.000 0.219 0.000 0.826 9 D CB -0.021 41.011 40.800 0.388 0.000 0.973 9 D HN 0.028 nan 8.370 nan 0.000 0.460 10 V N 0.910 120.972 119.914 0.246 0.000 2.427 10 V HA -0.198 3.909 4.120 -0.021 0.000 0.248 10 V C 2.402 178.572 176.094 0.127 0.000 1.051 10 V CA 1.361 63.800 62.300 0.230 0.000 1.048 10 V CB -0.411 31.522 31.823 0.184 0.000 0.666 10 V HN 0.160 nan 8.190 nan 0.000 0.456 11 K N 0.211 120.541 120.400 -0.118 0.000 2.063 11 K HA -0.313 3.994 4.320 -0.021 0.000 0.208 11 K C 2.289 178.931 176.600 0.070 0.000 1.048 11 K CA 2.127 58.315 56.287 -0.165 0.000 0.928 11 K CB -0.137 32.137 32.500 -0.377 0.000 0.713 11 K HN 0.456 nan 8.250 nan 0.000 0.442 12 Q N 0.174 120.040 119.800 0.109 0.000 2.061 12 Q HA -0.213 4.114 4.340 -0.021 0.000 0.204 12 Q C 1.831 178.003 176.000 0.285 0.000 0.984 12 Q CA 2.064 57.968 55.803 0.170 0.000 0.846 12 Q CB -0.531 28.305 28.738 0.164 0.000 0.902 12 Q HN 0.397 nan 8.270 nan 0.000 0.421 13 F N 0.522 120.614 119.950 0.237 0.000 2.095 13 F HA -0.265 4.249 4.527 -0.022 0.000 0.298 13 F C 2.051 178.135 175.800 0.474 0.000 1.104 13 F CA 2.348 60.557 58.000 0.348 0.000 1.232 13 F CB -0.587 38.550 39.000 0.229 0.000 0.987 13 F HN 0.293 nan 8.300 nan 0.000 0.475 14 H N -0.430 118.771 119.070 0.217 0.000 2.319 14 H HA -0.189 4.353 4.556 -0.022 0.000 0.299 14 H C 2.228 177.629 175.328 0.122 0.000 1.092 14 H CA 1.765 57.925 56.048 0.186 0.000 1.302 14 H CB -0.227 29.655 29.762 0.201 0.000 1.373 14 H HN 0.464 nan 8.280 nan 0.000 0.497 15 Q N -0.152 119.782 119.800 0.222 0.000 2.050 15 Q HA -0.108 4.219 4.340 -0.021 0.000 0.202 15 Q C 2.371 178.429 176.000 0.096 0.000 0.980 15 Q CA 1.826 57.711 55.803 0.136 0.000 0.840 15 Q CB -0.069 28.728 28.738 0.098 0.000 0.898 15 Q HN 0.348 nan 8.270 nan 0.000 0.424 16 T N 0.275 114.851 114.554 0.037 0.000 2.788 16 T HA -0.110 4.227 4.350 -0.021 0.000 0.268 16 T C 0.829 175.215 174.700 -0.524 0.000 1.044 16 T CA 1.142 63.132 62.100 -0.182 0.000 1.139 16 T CB -0.118 68.666 68.868 -0.140 0.000 0.867 16 T HN 0.157 nan 8.240 nan 0.000 0.454 17 F N 0.019 119.798 119.950 -0.285 0.000 2.639 17 F HA 0.326 4.838 4.527 -0.024 0.000 0.302 17 F C 0.521 176.085 175.800 -0.393 0.000 1.097 17 F CA -0.648 57.091 58.000 -0.434 0.000 1.294 17 F CB -0.519 38.067 39.000 -0.691 0.000 1.027 17 F HN 0.311 nan 8.300 nan 0.000 0.550 18 H N -0.851 118.123 119.070 -0.160 0.000 2.770 18 H HA -0.185 4.359 4.556 -0.020 0.000 0.309 18 H C 0.010 175.145 175.328 -0.320 0.000 1.206 18 H CA -0.125 55.806 56.048 -0.193 0.000 1.147 18 H CB -1.900 27.730 29.762 -0.219 0.000 1.422 18 H HN 0.353 nan 8.280 nan 0.000 0.420 19 H N -0.036 119.033 119.070 -0.003 0.000 2.488 19 H HA 0.198 4.740 4.556 -0.022 0.000 0.347 19 H C -1.832 173.546 175.328 0.083 0.000 1.174 19 H CA -2.074 53.920 56.048 -0.090 0.000 1.307 19 H CB 0.668 30.107 29.762 -0.538 0.000 1.517 19 H HN 0.160 nan 8.280 nan 0.000 0.554 20 P HA 0.172 nan 4.420 nan 0.000 0.268 20 P C -0.184 177.329 177.300 0.356 0.000 1.205 20 P CA 0.035 63.289 63.100 0.257 0.000 0.771 20 P CB 0.614 32.448 31.700 0.223 0.000 0.858 21 G N 0.564 109.494 108.800 0.217 0.000 2.753 21 G HA2 0.586 4.534 3.960 -0.021 0.000 0.297 21 G HA3 0.586 4.534 3.960 -0.021 0.000 0.297 21 G C -1.650 173.319 174.900 0.115 0.000 1.430 21 G CA -0.513 44.687 45.100 0.167 0.000 1.040 21 G HN 0.533 nan 8.290 nan 0.000 0.530 22 A N 1.429 124.314 122.820 0.108 0.000 2.292 22 A HA 0.641 4.949 4.320 -0.021 0.000 0.319 22 A C 0.504 178.143 177.584 0.091 0.000 1.206 22 A CA -0.568 51.523 52.037 0.090 0.000 0.835 22 A CB 0.902 19.953 19.000 0.086 0.000 1.164 22 A HN 0.509 nan 8.150 nan 0.000 0.505 23 D N 0.873 121.317 120.400 0.073 0.000 2.249 23 D HA -0.002 4.625 4.640 -0.021 0.000 0.205 23 D C 0.289 176.628 176.300 0.065 0.000 0.962 23 D CA 1.288 55.330 54.000 0.070 0.000 0.860 23 D CB 0.310 41.142 40.800 0.053 0.000 0.955 23 D HN 0.690 nan 8.370 nan 0.000 0.505 24 Q N 0.597 120.431 119.800 0.057 0.000 2.309 24 Q HA 0.395 4.723 4.340 -0.021 0.000 0.264 24 Q C -2.528 173.503 176.000 0.051 0.000 1.008 24 Q CA -2.098 53.734 55.803 0.048 0.000 0.853 24 Q CB 1.938 30.698 28.738 0.037 0.000 1.314 24 Q HN -0.140 nan 8.270 nan 0.000 0.448 25 P HA -0.055 nan 4.420 nan 0.000 0.258 25 P C -1.135 176.190 177.300 0.040 0.000 1.172 25 P CA 0.673 63.798 63.100 0.041 0.000 0.762 25 P CB 0.392 32.108 31.700 0.026 0.000 0.764 26 T N 2.123 116.705 114.554 0.047 0.000 2.991 26 T HA 0.544 4.881 4.350 -0.021 0.000 0.303 26 T C -0.352 174.376 174.700 0.047 0.000 1.015 26 T CA -0.499 61.628 62.100 0.045 0.000 1.007 26 T CB 1.454 70.352 68.868 0.049 0.000 1.034 26 T HN 0.353 nan 8.240 nan 0.000 0.446 27 A N 3.555 126.399 122.820 0.039 0.000 2.540 27 A HA 0.434 4.741 4.320 -0.021 0.000 0.239 27 A C 0.340 177.951 177.584 0.044 0.000 1.061 27 A CA -0.040 52.020 52.037 0.040 0.000 0.758 27 A CB -0.430 18.590 19.000 0.033 0.000 0.991 27 A HN 0.859 nan 8.150 nan 0.000 0.502 28 I N 4.237 124.836 120.570 0.048 0.000 2.452 28 I HA 0.138 4.295 4.170 -0.021 0.000 0.287 28 I C -1.809 174.330 176.117 0.036 0.000 1.079 28 I CA -1.517 59.813 61.300 0.051 0.000 1.387 28 I CB 0.740 38.775 38.000 0.059 0.000 1.404 28 I HN 0.462 nan 8.210 nan 0.000 0.522 29 P HA -0.079 nan 4.420 nan 0.000 0.266 29 P C 0.564 177.869 177.300 0.008 0.000 1.193 29 P CA -0.293 62.818 63.100 0.019 0.000 0.770 29 P CB 0.624 32.335 31.700 0.019 0.000 0.836 30 L N 2.886 124.109 121.223 0.000 0.000 2.042 30 L HA -0.201 4.126 4.340 -0.021 0.000 0.210 30 L C 1.461 178.317 176.870 -0.024 0.000 1.076 30 L CA 2.110 56.944 54.840 -0.009 0.000 0.749 30 L CB -1.034 41.017 42.059 -0.013 0.000 0.893 30 L HN 0.279 nan 8.230 nan 0.000 0.432 31 D N -0.868 119.518 120.400 -0.024 0.000 2.144 31 D HA -0.190 4.437 4.640 -0.021 0.000 0.199 31 D C 2.287 178.554 176.300 -0.056 0.000 0.984 31 D CA 0.978 54.956 54.000 -0.037 0.000 0.834 31 D CB -0.042 40.744 40.800 -0.024 0.000 0.955 31 D HN 0.222 nan 8.370 nan 0.000 0.465 32 R N 0.804 121.283 120.500 -0.036 0.000 2.075 32 R HA -0.010 4.317 4.340 -0.021 0.000 0.232 32 R C 2.205 178.458 176.300 -0.079 0.000 1.126 32 R CA 1.644 57.718 56.100 -0.043 0.000 0.963 32 R CB -0.963 29.347 30.300 0.017 0.000 0.858 32 R HN 0.164 nan 8.270 nan 0.000 0.435 33 G N -0.414 108.360 108.800 -0.044 0.000 2.442 33 G HA2 -0.211 3.736 3.960 -0.021 0.000 0.219 33 G HA3 -0.211 3.736 3.960 -0.021 0.000 0.219 33 G C 1.414 176.257 174.900 -0.095 0.000 1.141 33 G CA 1.024 46.098 45.100 -0.044 0.000 0.763 33 G HN 0.244 nan 8.290 nan 0.000 0.554 34 V N 0.647 120.496 119.914 -0.109 0.000 2.343 34 V HA -0.196 3.911 4.120 -0.021 0.000 0.247 34 V C 2.823 178.762 176.094 -0.259 0.000 1.051 34 V CA 2.270 64.490 62.300 -0.133 0.000 1.036 34 V CB -0.382 31.380 31.823 -0.102 0.000 0.654 34 V HN 0.385 nan 8.190 nan 0.000 0.451 35 K N -0.274 119.891 120.400 -0.390 0.000 2.002 35 K HA -0.150 4.157 4.320 -0.021 0.000 0.209 35 K C 2.398 178.342 176.600 -1.092 0.000 1.048 35 K CA 1.427 57.214 56.287 -0.832 0.000 0.930 35 K CB -0.278 31.674 32.500 -0.914 0.000 0.714 35 K HN 0.391 nan 8.250 nan 0.000 0.438 36 R N 0.459 120.601 120.500 -0.597 0.000 2.081 36 R HA -0.086 4.241 4.340 -0.021 0.000 0.235 36 R C 2.455 178.711 176.300 -0.073 0.000 1.131 36 R CA 1.224 57.205 56.100 -0.199 0.000 0.960 36 R CB -0.456 29.855 30.300 0.020 0.000 0.856 36 R HN 0.201 nan 8.270 nan 0.000 0.436 37 A N 0.757 123.519 122.820 -0.097 0.000 1.908 37 A HA -0.177 4.130 4.320 -0.021 0.000 0.218 37 A C 2.240 179.811 177.584 -0.022 0.000 1.181 37 A CA 2.101 54.123 52.037 -0.025 0.000 0.627 37 A CB -0.880 18.106 19.000 -0.023 0.000 0.818 37 A HN 0.296 nan 8.150 nan 0.000 0.445 38 T N -1.116 113.366 114.554 -0.120 0.000 2.674 38 T HA -0.177 4.160 4.350 -0.021 0.000 0.265 38 T C 1.639 176.373 174.700 0.056 0.000 1.039 38 T CA 1.349 63.401 62.100 -0.079 0.000 1.150 38 T CB -0.359 68.401 68.868 -0.179 0.000 0.864 38 T HN 0.679 nan 8.240 nan 0.000 0.427 39 W N 1.772 123.094 121.300 0.037 0.000 2.363 39 W HA -0.063 4.585 4.660 -0.019 0.000 0.296 39 W C 2.621 179.157 176.519 0.027 0.000 1.212 39 W CA 0.819 58.181 57.345 0.029 0.000 1.260 39 W CB -1.862 27.616 29.460 0.030 0.000 1.131 39 W HN 0.297 nan 8.180 nan 0.000 0.530 40 T N 0.634 115.338 114.554 0.250 0.000 2.737 40 T HA -0.082 4.255 4.350 -0.021 0.000 0.265 40 T C 2.082 176.843 174.700 0.101 0.000 1.038 40 T CA 2.166 64.361 62.100 0.159 0.000 1.144 40 T CB -0.679 68.267 68.868 0.130 0.000 0.866 40 T HN 0.121 nan 8.240 nan 0.000 0.434 41 A N 1.385 124.255 122.820 0.082 0.000 2.015 41 A HA -0.069 4.238 4.320 -0.021 0.000 0.219 41 A C 2.153 179.751 177.584 0.022 0.000 1.163 41 A CA 1.341 53.397 52.037 0.032 0.000 0.646 41 A CB -0.520 18.506 19.000 0.043 0.000 0.806 41 A HN 0.555 nan 8.150 nan 0.000 0.448 42 E N -0.319 119.927 120.200 0.078 0.000 2.118 42 E HA -0.199 4.139 4.350 -0.021 0.000 0.195 42 E C 1.885 178.523 176.600 0.064 0.000 0.992 42 E CA 1.399 57.847 56.400 0.080 0.000 0.804 42 E CB -0.008 29.771 29.700 0.132 0.000 0.741 42 E HN 0.601 nan 8.360 nan 0.000 0.458 43 E N -0.077 120.165 120.200 0.070 0.000 2.057 43 E HA -0.004 4.334 4.350 -0.021 0.000 0.190 43 E C 2.057 178.691 176.600 0.057 0.000 0.969 43 E CA 0.802 57.240 56.400 0.064 0.000 0.812 43 E CB -0.231 29.507 29.700 0.062 0.000 0.777 43 E HN 0.181 nan 8.360 nan 0.000 0.455 44 A N 1.073 123.898 122.820 0.008 0.000 2.015 44 A HA -0.048 4.259 4.320 -0.021 0.000 0.219 44 A C 2.322 179.853 177.584 -0.089 0.000 1.163 44 A CA 1.159 53.143 52.037 -0.089 0.000 0.646 44 A CB -0.107 18.833 19.000 -0.100 0.000 0.806 44 A HN 0.103 nan 8.150 nan 0.000 0.448 45 V N -1.746 118.125 119.914 -0.073 0.000 2.735 45 V HA -0.034 4.073 4.120 -0.021 0.000 0.234 45 V C 2.369 178.451 176.094 -0.021 0.000 1.121 45 V CA 1.130 63.320 62.300 -0.184 0.000 1.160 45 V CB -0.583 30.869 31.823 -0.618 0.000 0.908 45 V HN 0.230 nan 8.190 nan 0.000 0.495 46 V N 0.215 120.127 119.914 -0.004 0.000 2.255 46 V HA -0.134 3.973 4.120 -0.021 0.000 0.243 46 V C 2.589 178.782 176.094 0.165 0.000 1.038 46 V CA 1.843 64.213 62.300 0.116 0.000 1.008 46 V CB -0.646 31.236 31.823 0.099 0.000 0.645 46 V HN 0.513 nan 8.190 nan 0.000 0.449 47 E N -0.221 120.038 120.200 0.099 0.000 2.077 47 E HA -0.220 4.117 4.350 -0.021 0.000 0.193 47 E C 2.050 178.713 176.600 0.106 0.000 0.989 47 E CA 1.423 57.860 56.400 0.062 0.000 0.800 47 E CB -0.426 29.298 29.700 0.040 0.000 0.746 47 E HN 0.611 nan 8.360 nan 0.000 0.452 48 F N 1.664 121.612 119.950 -0.003 0.000 2.095 48 F HA -0.183 4.331 4.527 -0.023 0.000 0.298 48 F C 2.150 177.960 175.800 0.017 0.000 1.104 48 F CA 1.290 59.281 58.000 -0.014 0.000 1.232 48 F CB -0.212 38.763 39.000 -0.041 0.000 0.987 48 F HN -0.091 nan 8.300 nan 0.000 0.475 49 L N -0.772 120.498 121.223 0.078 0.000 2.109 49 L HA -0.205 4.122 4.340 -0.021 0.000 0.207 49 L C 2.684 179.592 176.870 0.064 0.000 1.086 49 L CA 1.356 56.237 54.840 0.069 0.000 0.760 49 L CB -1.084 41.128 42.059 0.256 0.000 0.910 49 L HN 0.313 nan 8.230 nan 0.000 0.437 50 H N 0.492 119.475 119.070 -0.144 0.000 2.326 50 H HA -0.133 4.410 4.556 -0.022 0.000 0.301 50 H C 1.902 177.002 175.328 -0.379 0.000 1.081 50 H CA 1.312 56.965 56.048 -0.659 0.000 1.334 50 H CB 0.336 29.634 29.762 -0.773 0.000 1.385 50 H HN 0.312 nan 8.280 nan 0.000 0.504 51 Q N 0.319 120.051 119.800 -0.113 0.000 2.436 51 Q HA -0.008 4.319 4.340 -0.021 0.000 0.209 51 Q C 1.990 177.843 176.000 -0.245 0.000 0.965 51 Q CA 0.580 56.297 55.803 -0.144 0.000 0.910 51 Q CB 0.149 28.836 28.738 -0.085 0.000 0.980 51 Q HN 0.379 nan 8.270 nan 0.000 0.491 52 S N -0.059 115.451 115.700 -0.316 0.000 2.548 52 S HA 0.098 4.555 4.470 -0.021 0.000 0.215 52 S C 0.700 175.182 174.600 -0.197 0.000 0.976 52 S CA -0.163 57.855 58.200 -0.305 0.000 0.908 52 S CB 0.449 63.391 63.200 -0.429 0.000 0.781 52 S HN 0.083 nan 8.310 nan 0.000 0.519 53 S N 1.293 116.864 115.700 -0.215 0.000 2.608 53 S HA 0.337 4.794 4.470 -0.021 0.000 0.291 53 S C 0.617 175.099 174.600 -0.198 0.000 1.146 53 S CA -0.668 57.432 58.200 -0.166 0.000 1.043 53 S CB 1.563 64.684 63.200 -0.132 0.000 1.037 53 S HN 0.295 nan 8.310 nan 0.000 0.520 54 Q N 0.618 120.343 119.800 -0.123 0.000 2.352 54 Q HA 0.181 4.508 4.340 -0.021 0.000 0.212 54 Q C -0.351 175.591 176.000 -0.096 0.000 0.888 54 Q CA 0.141 55.878 55.803 -0.109 0.000 0.934 54 Q CB 0.240 28.936 28.738 -0.070 0.000 1.093 54 Q HN 0.799 nan 8.270 nan 0.000 0.523 55 N N -2.180 116.473 118.700 -0.078 0.000 3.116 55 N HA -0.009 4.718 4.740 -0.021 0.000 0.244 55 N C -0.168 175.351 175.510 0.015 0.000 1.485 55 N CA -0.680 52.345 53.050 -0.041 0.000 0.884 55 N CB 0.464 38.941 38.487 -0.016 0.000 1.415 55 N HN -0.118 nan 8.380 nan 0.000 0.524 56 E N -0.575 119.654 120.200 0.048 0.000 2.110 56 E HA -0.166 4.171 4.350 -0.021 0.000 0.193 56 E C 0.630 177.299 176.600 0.114 0.000 0.988 56 E CA 2.041 58.518 56.400 0.127 0.000 0.804 56 E CB -0.188 29.572 29.700 0.100 0.000 0.745 56 E HN 0.660 nan 8.360 nan 0.000 0.458 57 T N 0.941 115.531 114.554 0.060 0.000 2.708 57 T HA -0.167 4.170 4.350 -0.021 0.000 0.266 57 T C 1.568 176.291 174.700 0.038 0.000 1.037 57 T CA 1.478 63.600 62.100 0.037 0.000 1.146 57 T CB -0.251 68.629 68.868 0.020 0.000 0.865 57 T HN 0.279 nan 8.240 nan 0.000 0.435 58 E N 0.085 120.313 120.200 0.047 0.000 2.058 58 E HA -0.142 4.196 4.350 -0.021 0.000 0.194 58 E C 1.962 178.616 176.600 0.091 0.000 0.997 58 E CA 1.189 57.618 56.400 0.049 0.000 0.801 58 E CB -0.272 29.448 29.700 0.033 0.000 0.746 58 E HN 0.447 nan 8.360 nan 0.000 0.450 59 F N 1.489 121.411 119.950 -0.046 0.000 2.113 59 F HA -0.116 4.399 4.527 -0.020 0.000 0.297 59 F C 1.973 177.774 175.800 0.001 0.000 1.103 59 F CA 1.144 59.121 58.000 -0.039 0.000 1.248 59 F CB -0.357 38.606 39.000 -0.061 0.000 0.999 59 F HN -0.092 nan 8.300 nan 0.000 0.475 60 L N -0.048 121.060 121.223 -0.192 0.000 2.083 60 L HA -0.183 4.144 4.340 -0.021 0.000 0.209 60 L C 2.765 179.542 176.870 -0.155 0.000 1.083 60 L CA 1.193 55.881 54.840 -0.253 0.000 0.752 60 L CB -1.214 40.786 42.059 -0.099 0.000 0.899 60 L HN 0.259 nan 8.230 nan 0.000 0.433 61 A N -0.059 122.718 122.820 -0.072 0.000 1.933 61 A HA -0.133 4.175 4.320 -0.021 0.000 0.218 61 A C 2.503 180.068 177.584 -0.031 0.000 1.175 61 A CA 1.644 53.659 52.037 -0.037 0.000 0.628 61 A CB -0.528 18.466 19.000 -0.010 0.000 0.814 61 A HN 0.410 nan 8.150 nan 0.000 0.444 62 A N -0.173 122.626 122.820 -0.036 0.000 1.897 62 A HA 0.020 4.328 4.320 -0.021 0.000 0.215 62 A C 2.024 179.610 177.584 0.003 0.000 1.181 62 A CA 1.388 53.429 52.037 0.006 0.000 0.620 62 A CB -0.404 18.624 19.000 0.046 0.000 0.821 62 A HN 0.383 nan 8.150 nan 0.000 0.443 63 I N 0.264 120.753 120.570 -0.135 0.000 2.179 63 I HA -0.163 3.994 4.170 -0.021 0.000 0.242 63 I C 2.348 178.483 176.117 0.030 0.000 1.088 63 I CA 1.323 62.560 61.300 -0.105 0.000 1.357 63 I CB -1.231 36.556 38.000 -0.356 0.000 1.051 63 I HN 0.355 nan 8.210 nan 0.000 0.409 64 E N 0.405 120.589 120.200 -0.026 0.000 2.110 64 E HA -0.156 4.181 4.350 -0.021 0.000 0.193 64 E C 2.155 178.764 176.600 0.015 0.000 0.988 64 E CA 1.469 57.867 56.400 -0.003 0.000 0.804 64 E CB -0.420 29.266 29.700 -0.024 0.000 0.745 64 E HN 0.443 nan 8.360 nan 0.000 0.458 65 T N 1.302 115.872 114.554 0.028 0.000 2.746 65 T HA -0.139 4.198 4.350 -0.021 0.000 0.267 65 T C 1.590 176.311 174.700 0.035 0.000 1.039 65 T CA 1.118 63.233 62.100 0.026 0.000 1.142 65 T CB -0.427 68.462 68.868 0.036 0.000 0.866 65 T HN 0.172 nan 8.240 nan 0.000 0.444 66 F N 2.198 122.132 119.950 -0.027 0.000 2.069 66 F HA -0.113 4.402 4.527 -0.020 0.000 0.298 66 F C 2.133 177.918 175.800 -0.025 0.000 1.113 66 F CA 1.416 59.404 58.000 -0.020 0.000 1.214 66 F CB -0.235 38.760 39.000 -0.008 0.000 0.978 66 F HN -0.029 nan 8.300 nan 0.000 0.474 67 K N 0.227 120.596 120.400 -0.051 0.000 2.152 67 K HA -0.134 4.174 4.320 -0.021 0.000 0.206 67 K C 2.276 178.760 176.600 -0.193 0.000 1.048 67 K CA 1.226 57.430 56.287 -0.139 0.000 0.933 67 K CB -0.526 31.985 32.500 0.017 0.000 0.721 67 K HN 0.397 nan 8.250 nan 0.000 0.447 68 A N 0.856 123.593 122.820 -0.139 0.000 1.898 68 A HA -0.045 4.262 4.320 -0.021 0.000 0.216 68 A C 2.403 179.892 177.584 -0.158 0.000 1.181 68 A CA 1.740 53.707 52.037 -0.115 0.000 0.620 68 A CB -1.038 17.920 19.000 -0.070 0.000 0.819 68 A HN 0.411 nan 8.150 nan 0.000 0.442 69 G N -0.190 108.480 108.800 -0.217 0.000 2.408 69 G HA2 -0.114 3.833 3.960 -0.021 0.000 0.217 69 G HA3 -0.114 3.833 3.960 -0.021 0.000 0.217 69 G C 1.508 176.227 174.900 -0.302 0.000 1.150 69 G CA 1.111 46.070 45.100 -0.234 0.000 0.776 69 G HN 0.466 nan 8.290 nan 0.000 0.542 70 L N 0.826 121.755 121.223 -0.489 0.000 2.012 70 L HA -0.058 4.269 4.340 -0.021 0.000 0.210 70 L C 2.196 178.937 176.870 -0.215 0.000 1.073 70 L CA 2.368 56.956 54.840 -0.420 0.000 0.748 70 L CB -0.456 41.273 42.059 -0.549 0.000 0.891 70 L HN 0.083 nan 8.230 nan 0.000 0.431 71 D N -1.140 119.153 120.400 -0.178 0.000 2.144 71 D HA -0.213 4.414 4.640 -0.021 0.000 0.199 71 D C 2.182 178.430 176.300 -0.086 0.000 0.984 71 D CA 1.059 54.997 54.000 -0.104 0.000 0.834 71 D CB -0.038 40.714 40.800 -0.080 0.000 0.955 71 D HN 0.379 nan 8.370 nan 0.000 0.465 72 Q N 0.152 119.893 119.800 -0.098 0.000 2.124 72 Q HA -0.035 4.292 4.340 -0.021 0.000 0.202 72 Q C 1.855 177.813 176.000 -0.070 0.000 0.977 72 Q CA 1.673 57.431 55.803 -0.075 0.000 0.850 72 Q CB -0.275 28.418 28.738 -0.074 0.000 0.901 72 Q HN 0.240 nan 8.270 nan 0.000 0.429 73 A N -0.947 121.820 122.820 -0.088 0.000 1.897 73 A HA -0.082 4.225 4.320 -0.021 0.000 0.215 73 A C 2.210 179.762 177.584 -0.053 0.000 1.181 73 A CA 1.360 53.353 52.037 -0.073 0.000 0.620 73 A CB -0.682 18.265 19.000 -0.089 0.000 0.821 73 A HN 0.252 nan 8.150 nan 0.000 0.443 74 V N 0.447 120.329 119.914 -0.052 0.000 2.343 74 V HA -0.300 3.807 4.120 -0.021 0.000 0.247 74 V C 2.436 178.517 176.094 -0.021 0.000 1.051 74 V CA 2.403 64.686 62.300 -0.027 0.000 1.036 74 V CB -0.737 31.072 31.823 -0.023 0.000 0.654 74 V HN 0.544 nan 8.190 nan 0.000 0.451 75 K N 0.042 120.425 120.400 -0.030 0.000 2.057 75 K HA -0.178 4.129 4.320 -0.021 0.000 0.207 75 K C 2.246 178.829 176.600 -0.028 0.000 1.049 75 K CA 1.399 57.672 56.287 -0.024 0.000 0.931 75 K CB -0.237 32.246 32.500 -0.027 0.000 0.714 75 K HN 0.446 nan 8.250 nan 0.000 0.440 76 K N 0.488 120.866 120.400 -0.036 0.000 2.026 76 K HA -0.079 4.228 4.320 -0.021 0.000 0.208 76 K C 2.298 178.868 176.600 -0.050 0.000 1.048 76 K CA 1.493 57.756 56.287 -0.040 0.000 0.929 76 K CB -0.117 32.359 32.500 -0.040 0.000 0.713 76 K HN -0.015 nan 8.250 nan 0.000 0.439 77 S N 1.520 117.191 115.700 -0.049 0.000 2.423 77 S HA -0.026 4.431 4.470 -0.021 0.000 0.231 77 S C 1.862 176.403 174.600 -0.098 0.000 1.014 77 S CA 0.763 58.921 58.200 -0.071 0.000 0.965 77 S CB -0.167 63.007 63.200 -0.044 0.000 0.785 77 S HN 0.200 nan 8.310 nan 0.000 0.495 78 L N 0.816 122.015 121.223 -0.040 0.000 2.265 78 L HA -0.090 4.237 4.340 -0.021 0.000 0.215 78 L C 1.865 178.707 176.870 -0.047 0.000 1.117 78 L CA 1.121 55.960 54.840 -0.002 0.000 0.782 78 L CB -0.318 41.760 42.059 0.032 0.000 0.914 78 L HN 0.239 nan 8.230 nan 0.000 0.441 79 K N -0.780 119.579 120.400 -0.068 0.000 2.404 79 K HA 0.071 4.378 4.320 -0.021 0.000 0.194 79 K C 0.047 176.582 176.600 -0.109 0.000 1.023 79 K CA 0.068 56.316 56.287 -0.066 0.000 1.094 79 K CB 0.350 32.822 32.500 -0.045 0.000 0.841 79 K HN 0.117 nan 8.250 nan 0.000 0.523 80 E N 1.589 121.679 120.200 -0.184 0.000 2.191 80 E HA 0.071 4.408 4.350 -0.021 0.000 0.278 80 E C -0.211 176.170 176.600 -0.365 0.000 0.972 80 E CA -0.300 55.970 56.400 -0.217 0.000 0.804 80 E CB 1.617 31.199 29.700 -0.197 0.000 1.110 80 E HN 0.136 nan 8.360 nan 0.000 0.394 81 T N 0.102 114.509 114.554 -0.244 0.000 2.926 81 T HA 0.202 4.539 4.350 -0.021 0.000 0.307 81 T C 0.147 174.676 174.700 -0.286 0.000 1.059 81 T CA -0.164 61.810 62.100 -0.211 0.000 1.122 81 T CB 0.122 68.949 68.868 -0.067 0.000 0.972 81 T HN 0.191 nan 8.240 nan 0.000 0.545 82 Y N 1.711 122.009 120.300 -0.002 0.000 2.307 82 Y HA 0.434 4.971 4.550 -0.022 0.000 0.324 82 Y C -1.668 174.232 175.900 -0.000 0.000 1.238 82 Y CA -2.307 55.792 58.100 -0.001 0.000 1.280 82 Y CB 0.008 38.467 38.460 -0.002 0.000 1.248 82 Y HN 0.544 nan 8.280 nan 0.000 0.508 83 P HA -0.044 nan 4.420 nan 0.000 0.265 83 P C 0.350 177.702 177.300 0.086 0.000 1.187 83 P CA 0.250 63.402 63.100 0.086 0.000 0.766 83 P CB 0.563 32.308 31.700 0.075 0.000 0.820 84 V N -0.865 119.082 119.914 0.055 0.000 3.605 84 V HA 0.223 4.330 4.120 -0.021 0.000 0.284 84 V C 0.490 176.601 176.094 0.030 0.000 1.386 84 V CA 0.730 63.056 62.300 0.043 0.000 1.053 84 V CB -0.368 31.477 31.823 0.036 0.000 0.857 84 V HN 0.653 nan 8.190 nan 0.000 0.436 85 T N -3.912 110.659 114.554 0.028 0.000 2.901 85 T HA 0.466 4.803 4.350 -0.021 0.000 0.293 85 T C 0.622 175.336 174.700 0.024 0.000 1.084 85 T CA 0.208 62.321 62.100 0.022 0.000 1.008 85 T CB 2.543 71.422 68.868 0.018 0.000 1.170 85 T HN 0.166 nan 8.240 nan 0.000 0.509 86 E N 0.056 120.268 120.200 0.020 0.000 2.106 86 E HA -0.090 4.247 4.350 -0.021 0.000 0.192 86 E C 1.888 178.501 176.600 0.022 0.000 0.984 86 E CA 0.984 57.397 56.400 0.022 0.000 0.806 86 E CB -0.114 29.597 29.700 0.019 0.000 0.750 86 E HN 0.525 nan 8.360 nan 0.000 0.458 87 V N 1.418 121.343 119.914 0.019 0.000 2.343 87 V HA -0.261 3.847 4.120 -0.021 0.000 0.247 87 V C 2.061 178.166 176.094 0.018 0.000 1.051 87 V CA 2.059 64.369 62.300 0.017 0.000 1.036 87 V CB -0.488 31.343 31.823 0.014 0.000 0.654 87 V HN 0.302 nan 8.190 nan 0.000 0.451 88 E N -0.197 120.015 120.200 0.019 0.000 2.085 88 E HA -0.257 4.080 4.350 -0.021 0.000 0.194 88 E C 2.489 179.105 176.600 0.026 0.000 0.994 88 E CA 1.348 57.760 56.400 0.021 0.000 0.801 88 E CB -0.223 29.491 29.700 0.024 0.000 0.743 88 E HN 0.524 nan 8.360 nan 0.000 0.453 89 R N 0.318 120.837 120.500 0.032 0.000 2.083 89 R HA -0.180 4.147 4.340 -0.021 0.000 0.237 89 R C 2.542 178.861 176.300 0.032 0.000 1.137 89 R CA 1.181 57.303 56.100 0.036 0.000 0.951 89 R CB -0.510 29.811 30.300 0.036 0.000 0.851 89 R HN 0.137 nan 8.270 nan 0.000 0.434 90 L N 0.813 122.053 121.223 0.029 0.000 2.046 90 L HA -0.150 4.177 4.340 -0.021 0.000 0.208 90 L C 2.128 179.011 176.870 0.023 0.000 1.077 90 L CA 1.565 56.422 54.840 0.028 0.000 0.747 90 L CB -0.343 41.731 42.059 0.026 0.000 0.896 90 L HN -0.078 nan 8.230 nan 0.000 0.432 91 V N 0.015 119.940 119.914 0.018 0.000 2.295 91 V HA -0.206 3.902 4.120 -0.021 0.000 0.246 91 V C 2.593 178.695 176.094 0.013 0.000 1.049 91 V CA 1.825 64.132 62.300 0.012 0.000 1.024 91 V CB -1.588 30.240 31.823 0.008 0.000 0.648 91 V HN 0.630 nan 8.190 nan 0.000 0.447 92 G N -1.400 107.411 108.800 0.017 0.000 2.408 92 G HA2 -0.237 3.710 3.960 -0.021 0.000 0.217 92 G HA3 -0.237 3.710 3.960 -0.021 0.000 0.217 92 G C 1.501 176.416 174.900 0.026 0.000 1.150 92 G CA 0.656 45.767 45.100 0.019 0.000 0.776 92 G HN 0.533 nan 8.290 nan 0.000 0.542 93 Q N -0.041 119.778 119.800 0.031 0.000 2.050 93 Q HA -0.023 4.304 4.340 -0.021 0.000 0.202 93 Q C 2.880 178.902 176.000 0.037 0.000 0.980 93 Q CA 1.197 57.023 55.803 0.038 0.000 0.840 93 Q CB -0.441 28.322 28.738 0.042 0.000 0.898 93 Q HN 0.438 nan 8.270 nan 0.000 0.424 94 G N 1.064 109.881 108.800 0.028 0.000 2.440 94 G HA2 -0.333 3.614 3.960 -0.021 0.000 0.218 94 G HA3 -0.333 3.614 3.960 -0.021 0.000 0.218 94 G C 1.142 176.052 174.900 0.017 0.000 1.154 94 G CA 1.129 46.242 45.100 0.020 0.000 0.767 94 G HN 0.306 nan 8.290 nan 0.000 0.552 95 D N 1.104 121.512 120.400 0.013 0.000 2.104 95 D HA -0.078 4.549 4.640 -0.021 0.000 0.194 95 D C 2.784 179.098 176.300 0.023 0.000 0.994 95 D CA 1.445 55.450 54.000 0.008 0.000 0.830 95 D CB -0.405 40.397 40.800 0.003 0.000 0.959 95 D HN 0.240 nan 8.370 nan 0.000 0.452 96 A N 0.543 123.385 122.820 0.036 0.000 1.898 96 A HA -0.077 4.230 4.320 -0.021 0.000 0.216 96 A C 2.658 180.285 177.584 0.072 0.000 1.181 96 A CA 0.920 52.991 52.037 0.056 0.000 0.620 96 A CB -0.772 18.260 19.000 0.053 0.000 0.819 96 A HN 0.353 nan 8.150 nan 0.000 0.442 97 L N -0.668 120.592 121.223 0.062 0.000 2.141 97 L HA -0.148 4.180 4.340 -0.021 0.000 0.209 97 L C 2.731 179.642 176.870 0.069 0.000 1.094 97 L CA 1.669 56.552 54.840 0.071 0.000 0.763 97 L CB -0.722 41.377 42.059 0.066 0.000 0.908 97 L HN 0.366 nan 8.230 nan 0.000 0.437 98 T N -1.225 113.359 114.554 0.050 0.000 2.770 98 T HA -0.147 4.190 4.350 -0.021 0.000 0.263 98 T C 1.437 176.176 174.700 0.064 0.000 1.039 98 T CA 1.267 63.394 62.100 0.044 0.000 1.142 98 T CB -0.190 68.688 68.868 0.016 0.000 0.868 98 T HN 0.275 nan 8.240 nan 0.000 0.435 99 D N 1.487 121.916 120.400 0.047 0.000 2.123 99 D HA -0.029 4.598 4.640 -0.021 0.000 0.196 99 D C 2.358 178.771 176.300 0.188 0.000 0.992 99 D CA 1.240 55.265 54.000 0.043 0.000 0.833 99 D CB -0.518 40.318 40.800 0.060 0.000 0.954 99 D HN 0.382 nan 8.370 nan 0.000 0.455 100 A N 0.963 123.913 122.820 0.216 0.000 1.883 100 A HA -0.181 4.126 4.320 -0.021 0.000 0.217 100 A C 2.179 179.880 177.584 0.196 0.000 1.186 100 A CA 1.346 53.531 52.037 0.246 0.000 0.624 100 A CB -0.900 18.193 19.000 0.155 0.000 0.822 100 A HN 0.266 nan 8.150 nan 0.000 0.444 101 L N -1.684 119.613 121.223 0.123 0.000 2.043 101 L HA -0.212 4.115 4.340 -0.021 0.000 0.212 101 L C 2.274 179.177 176.870 0.055 0.000 1.075 101 L CA 2.447 57.326 54.840 0.065 0.000 0.752 101 L CB -0.976 41.099 42.059 0.026 0.000 0.891 101 L HN 0.500 nan 8.230 nan 0.000 0.432 102 Y N -1.200 119.066 120.300 -0.057 0.000 2.181 102 Y HA -0.277 4.261 4.550 -0.020 0.000 0.288 102 Y C 2.208 178.034 175.900 -0.123 0.000 1.146 102 Y CA 2.043 60.056 58.100 -0.145 0.000 1.164 102 Y CB -0.305 37.983 38.460 -0.286 0.000 0.982 102 Y HN 0.218 nan 8.280 nan 0.000 0.515 103 F N -0.320 119.732 119.950 0.171 0.000 2.186 103 F HA -0.164 4.350 4.527 -0.022 0.000 0.299 103 F C 1.483 177.282 175.800 -0.001 0.000 1.090 103 F CA 0.507 58.558 58.000 0.085 0.000 1.307 103 F CB -0.539 38.498 39.000 0.062 0.000 1.019 103 F HN -0.138 nan 8.300 nan 0.000 0.489 107 S N 1.152 116.874 115.700 0.036 0.000 2.368 107 S HA 0.030 4.487 4.470 -0.021 0.000 0.225 107 S C 1.908 176.468 174.600 -0.066 0.000 1.030 107 S CA 1.359 59.529 58.200 -0.050 0.000 0.999 107 S CB -0.415 62.648 63.200 -0.228 0.000 0.844 107 S HN 0.278 nan 8.310 nan 0.000 0.459 108 F N 1.623 121.577 119.950 0.006 0.000 2.095 108 F HA -0.143 4.371 4.527 -0.022 0.000 0.298 108 F C 2.457 178.267 175.800 0.018 0.000 1.104 108 F CA 0.834 58.843 58.000 0.016 0.000 1.232 108 F CB -1.001 37.995 39.000 -0.007 0.000 0.987 108 F HN -0.000 nan 8.300 nan 0.000 0.475 109 V N -0.092 119.925 119.914 0.172 0.000 2.332 109 V HA -0.278 3.829 4.120 -0.021 0.000 0.248 109 V C 2.139 178.283 176.094 0.083 0.000 1.055 109 V CA 2.055 64.415 62.300 0.099 0.000 1.038 109 V CB -0.571 31.284 31.823 0.053 0.000 0.651 109 V HN 0.364 nan 8.190 nan 0.000 0.450 110 E N 0.072 120.319 120.200 0.077 0.000 2.208 110 E HA -0.101 4.236 4.350 -0.021 0.000 0.193 110 E C 2.191 178.831 176.600 0.068 0.000 0.988 110 E CA 1.133 57.575 56.400 0.070 0.000 0.828 110 E CB -0.195 29.551 29.700 0.076 0.000 0.763 110 E HN 0.606 nan 8.360 nan 0.000 0.478 111 A N 0.541 123.404 122.820 0.071 0.000 2.123 111 A HA 0.172 4.480 4.320 -0.021 0.000 0.214 111 A C 1.791 179.422 177.584 0.079 0.000 1.152 111 A CA 0.866 52.944 52.037 0.068 0.000 0.728 111 A CB -0.315 18.716 19.000 0.053 0.000 0.814 111 A HN 0.305 nan 8.150 nan 0.000 0.464 112 G N -1.063 107.792 108.800 0.091 0.000 2.221 112 G HA2 -0.218 3.729 3.960 -0.021 0.000 0.265 112 G HA3 -0.218 3.729 3.960 -0.021 0.000 0.265 112 G C -0.079 174.885 174.900 0.107 0.000 1.041 112 G CA 0.543 45.695 45.100 0.086 0.000 0.807 112 G HN 0.472 nan 8.290 nan 0.000 0.502 113 L N -0.059 121.267 121.223 0.172 0.000 2.322 113 L HA 0.464 4.792 4.340 -0.021 0.000 0.281 113 L C 0.464 177.461 176.870 0.211 0.000 1.014 113 L CA -0.805 54.163 54.840 0.214 0.000 0.815 113 L CB 1.526 43.772 42.059 0.313 0.000 1.247 113 L HN 0.169 nan 8.230 nan 0.000 0.421 114 E N 4.984 125.242 120.200 0.096 0.000 2.223 114 E HA 0.108 4.445 4.350 -0.021 0.000 0.282 114 E C -1.552 174.996 176.600 -0.086 0.000 1.046 114 E CA -1.557 54.842 56.400 -0.002 0.000 0.857 114 E CB 1.231 30.933 29.700 0.003 0.000 1.055 114 E HN 0.371 nan 8.360 nan 0.000 0.409 115 P HA -0.081 nan 4.420 nan 0.000 0.224 115 P C 1.295 178.523 177.300 -0.120 0.000 1.157 115 P CA 0.611 63.349 63.100 -0.603 0.000 0.799 115 P CB 0.337 31.250 31.700 -1.312 0.000 0.809 116 G N 1.893 110.682 108.800 -0.018 0.000 2.491 116 G HA2 -0.214 3.733 3.960 -0.021 0.000 0.218 116 G HA3 -0.214 3.733 3.960 -0.021 0.000 0.218 116 G C -0.721 174.234 174.900 0.092 0.000 1.180 116 G CA 1.149 46.287 45.100 0.064 0.000 0.774 116 G HN 0.288 nan 8.290 nan 0.000 0.562 117 P HA 0.037 nan 4.420 nan 0.000 0.219 117 P C 2.014 179.359 177.300 0.074 0.000 1.150 117 P CA 0.579 63.710 63.100 0.052 0.000 0.814 117 P CB -0.058 31.660 31.700 0.030 0.000 0.787 118 L N -2.336 118.944 121.223 0.095 0.000 2.027 118 L HA -0.120 4.207 4.340 -0.021 0.000 0.206 118 L C 2.394 179.343 176.870 0.131 0.000 1.074 118 L CA 1.270 56.176 54.840 0.110 0.000 0.745 118 L CB -1.014 41.140 42.059 0.158 0.000 0.898 118 L HN -0.078 nan 8.230 nan 0.000 0.433 119 F N 1.212 121.193 119.950 0.051 0.000 2.126 119 F HA -0.278 4.236 4.527 -0.021 0.000 0.299 119 F C 2.558 178.379 175.800 0.036 0.000 1.096 119 F CA 2.020 60.070 58.000 0.082 0.000 1.255 119 F CB -0.178 38.958 39.000 0.227 0.000 0.997 119 F HN 0.112 nan 8.300 nan 0.000 0.479 120 E N 0.441 120.767 120.200 0.211 0.000 2.085 120 E HA -0.249 4.088 4.350 -0.021 0.000 0.194 120 E C 2.263 178.835 176.600 -0.046 0.000 0.994 120 E CA 1.959 58.404 56.400 0.076 0.000 0.801 120 E CB -0.347 29.399 29.700 0.077 0.000 0.743 120 E HN 0.596 nan 8.360 nan 0.000 0.453 121 I N 0.110 120.655 120.570 -0.042 0.000 2.226 121 I HA -0.252 3.905 4.170 -0.021 0.000 0.245 121 I C 2.346 178.390 176.117 -0.122 0.000 1.100 121 I CA 0.645 61.903 61.300 -0.070 0.000 1.374 121 I CB -0.106 37.867 38.000 -0.046 0.000 1.057 121 I HN 0.064 nan 8.210 nan 0.000 0.413 122 V N 0.362 120.174 119.914 -0.171 0.000 2.307 122 V HA -0.309 3.798 4.120 -0.021 0.000 0.245 122 V C 2.469 178.376 176.094 -0.313 0.000 1.045 122 V CA 2.041 64.202 62.300 -0.232 0.000 1.024 122 V CB -0.649 31.014 31.823 -0.268 0.000 0.651 122 V HN 0.436 nan 8.190 nan 0.000 0.449 123 Q N 0.291 119.825 119.800 -0.443 0.000 2.077 123 Q HA -0.261 4.066 4.340 -0.021 0.000 0.206 123 Q C 2.201 178.116 176.000 -0.141 0.000 0.989 123 Q CA 2.131 57.715 55.803 -0.364 0.000 0.853 123 Q CB -0.379 28.152 28.738 -0.344 0.000 0.907 123 Q HN 0.696 nan 8.270 nan 0.000 0.418 124 Q N -0.898 118.848 119.800 -0.091 0.000 2.079 124 Q HA -0.060 4.267 4.340 -0.021 0.000 0.200 124 Q C 2.077 178.089 176.000 0.021 0.000 0.974 124 Q CA 1.207 57.001 55.803 -0.016 0.000 0.840 124 Q CB -0.236 28.487 28.738 -0.025 0.000 0.898 124 Q HN 0.521 nan 8.270 nan 0.000 0.430 125 A N 1.356 124.169 122.820 -0.012 0.000 1.902 125 A HA -0.127 4.180 4.320 -0.021 0.000 0.217 125 A C 1.148 178.919 177.584 0.312 0.000 1.181 125 A CA 0.676 52.765 52.037 0.087 0.000 0.623 125 A CB -0.384 18.596 19.000 -0.034 0.000 0.818 125 A HN 0.252 nan 8.150 nan 0.000 0.443 129 K N 0.475 121.056 120.400 0.302 0.000 2.525 129 K HA 0.224 4.532 4.320 -0.021 0.000 0.192 129 K C 0.041 176.743 176.600 0.169 0.000 1.029 129 K CA 0.175 56.504 56.287 0.069 0.000 1.029 129 K CB -0.134 32.259 32.500 -0.180 0.000 0.814 129 K HN 0.532 nan 8.250 nan 0.000 0.503 130 L N 1.067 122.425 121.223 0.225 0.000 2.456 130 L HA 0.040 4.368 4.340 -0.021 0.000 0.272 130 L C 1.221 178.095 176.870 0.006 0.000 1.189 130 L CA -0.408 54.453 54.840 0.035 0.000 0.846 130 L CB 0.352 42.400 42.059 -0.019 0.000 1.111 130 L HN 0.116 nan 8.230 nan 0.000 0.475 131 G N 2.223 110.988 108.800 -0.058 0.000 2.611 131 G HA2 0.204 4.152 3.960 -0.021 0.000 0.273 131 G HA3 0.204 4.152 3.960 -0.021 0.000 0.273 131 G C -1.651 173.233 174.900 -0.025 0.000 1.305 131 G CA -0.677 44.397 45.100 -0.043 0.000 1.010 131 G HN 0.595 nan 8.290 nan 0.000 0.509 132 P HA 0.047 nan 4.420 nan 0.000 0.245 132 P C 0.285 177.575 177.300 -0.017 0.000 1.212 132 P CA 0.740 63.835 63.100 -0.008 0.000 0.774 132 P CB 0.308 32.006 31.700 -0.003 0.000 0.999 133 D N -1.413 118.969 120.400 -0.030 0.000 2.349 133 D HA 0.114 4.741 4.640 -0.021 0.000 0.214 133 D C 1.375 177.650 176.300 -0.042 0.000 1.063 133 D CA 0.210 54.190 54.000 -0.032 0.000 0.847 133 D CB -0.741 40.037 40.800 -0.036 0.000 0.933 133 D HN 0.166 nan 8.370 nan 0.000 0.513 134 G N 0.088 108.859 108.800 -0.049 0.000 2.143 134 G HA2 -0.244 3.703 3.960 -0.021 0.000 0.249 134 G HA3 -0.244 3.703 3.960 -0.021 0.000 0.249 134 G C -0.089 174.742 174.900 -0.115 0.000 0.981 134 G CA -0.048 45.014 45.100 -0.063 0.000 0.665 134 G HN 0.372 nan 8.290 nan 0.000 0.528 135 Q N -0.093 119.625 119.800 -0.138 0.000 2.345 135 Q HA 0.521 4.848 4.340 -0.021 0.000 0.268 135 Q C -2.532 173.276 176.000 -0.320 0.000 1.054 135 Q CA -1.945 53.733 55.803 -0.209 0.000 0.835 135 Q CB 2.269 30.924 28.738 -0.139 0.000 1.339 135 Q HN 0.188 nan 8.270 nan 0.000 0.447 136 P HA 0.203 nan 4.420 nan 0.000 0.272 136 P C -0.425 176.437 177.300 -0.730 0.000 1.223 136 P CA 0.004 62.676 63.100 -0.713 0.000 0.784 136 P CB 0.523 31.514 31.700 -1.182 0.000 0.923 137 I N 2.028 122.241 120.570 -0.594 0.000 2.330 137 I HA 0.313 4.470 4.170 -0.021 0.000 0.289 137 I C -0.355 175.473 176.117 -0.482 0.000 1.001 137 I CA -0.466 60.577 61.300 -0.429 0.000 1.193 137 I CB 0.187 38.057 38.000 -0.218 0.000 1.345 137 I HN 0.100 nan 8.210 nan 0.000 0.461 138 F N 5.135 125.046 119.950 -0.065 0.000 2.427 138 F HA 0.471 4.987 4.527 -0.019 0.000 0.346 138 F C 0.638 176.412 175.800 -0.043 0.000 1.120 138 F CA -0.740 57.224 58.000 -0.059 0.000 1.033 138 F CB 1.079 40.040 39.000 -0.064 0.000 1.126 138 F HN 0.404 nan 8.300 nan 0.000 0.462 139 R N 1.860 122.444 120.500 0.139 0.000 2.438 139 R HA 0.271 4.598 4.340 -0.021 0.000 0.287 139 R C 1.133 177.475 176.300 0.070 0.000 1.077 139 R CA 0.719 56.861 56.100 0.069 0.000 1.034 139 R CB 1.199 31.521 30.300 0.036 0.000 0.993 139 R HN 0.973 nan 8.270 nan 0.000 0.459 140 E N 2.919 123.148 120.200 0.047 0.000 2.118 140 E HA -0.152 4.185 4.350 -0.021 0.000 0.195 140 E C 1.011 177.626 176.600 0.025 0.000 0.992 140 E CA 1.830 58.250 56.400 0.033 0.000 0.804 140 E CB -0.559 29.155 29.700 0.023 0.000 0.741 140 E HN 0.886 nan 8.360 nan 0.000 0.458 141 S N 0.111 115.826 115.700 0.025 0.000 2.423 141 S HA 0.438 4.895 4.470 -0.021 0.000 0.302 141 S C 1.024 175.642 174.600 0.030 0.000 1.143 141 S CA 1.291 59.505 58.200 0.023 0.000 1.080 141 S CB -1.319 61.894 63.200 0.020 0.000 1.081 141 S HN 1.467 nan 8.310 nan 0.000 0.522 142 D N 1.140 121.557 120.400 0.028 0.000 2.981 142 D HA -0.155 4.472 4.640 -0.021 0.000 0.203 142 D C 0.719 177.041 176.300 0.036 0.000 1.049 142 D CA 0.802 54.824 54.000 0.037 0.000 1.003 142 D CB -2.351 38.478 40.800 0.048 0.000 1.085 142 D HN 0.953 nan 8.370 nan 0.000 0.432 143 Q N -1.493 118.324 119.800 0.028 0.000 2.436 143 Q HA -0.210 4.117 4.340 -0.021 0.000 0.264 143 Q C 0.389 176.455 176.000 0.111 0.000 1.093 143 Q CA 1.802 57.621 55.803 0.027 0.000 0.994 143 Q CB -1.882 26.790 28.738 -0.110 0.000 1.434 143 Q HN 0.998 nan 8.270 nan 0.000 0.520 144 K N 0.419 120.878 120.400 0.098 0.000 2.448 144 K HA 0.254 4.562 4.320 -0.021 0.000 0.278 144 K C 0.464 177.140 176.600 0.126 0.000 1.009 144 K CA -0.180 56.158 56.287 0.084 0.000 0.995 144 K CB 0.654 33.169 32.500 0.025 0.000 0.917 144 K HN -0.026 nan 8.250 nan 0.000 0.481 148 P HA 0.187 nan 4.420 nan 0.000 0.278 148 P C -0.915 176.420 177.300 0.058 0.000 1.258 148 P CA -0.401 62.682 63.100 -0.028 0.000 0.811 148 P CB 0.487 32.190 31.700 0.005 0.000 1.063 149 D N 0.328 120.753 120.400 0.042 0.000 2.520 149 D HA 0.235 4.862 4.640 -0.021 0.000 0.243 149 D C 1.534 177.886 176.300 0.086 0.000 1.160 149 D CA 1.750 55.785 54.000 0.057 0.000 0.877 149 D CB -0.130 40.688 40.800 0.030 0.000 1.150 149 D HN 0.744 nan 8.370 nan 0.000 0.494 150 G N 2.432 111.294 108.800 0.104 0.000 2.175 150 G HA2 -0.275 3.672 3.960 -0.021 0.000 0.244 150 G HA3 -0.275 3.672 3.960 -0.021 0.000 0.244 150 G C 0.088 175.065 174.900 0.129 0.000 0.982 150 G CA -0.182 44.972 45.100 0.090 0.000 0.641 150 G HN 0.525 nan 8.290 nan 0.000 0.527 151 W N 2.194 123.485 121.300 -0.015 0.000 2.264 151 W HA 0.557 5.216 4.660 -0.002 0.000 0.331 151 W C 0.415 176.921 176.519 -0.022 0.000 1.364 151 W CA -0.267 57.067 57.345 -0.018 0.000 1.253 151 W CB 0.238 29.685 29.460 -0.022 0.000 1.215 151 W HN 0.188 nan 8.180 nan 0.000 0.561 152 L N 10.349 131.215 121.223 -0.594 0.000 2.260 152 L HA 0.313 4.640 4.340 -0.021 0.000 0.289 152 L C -1.479 174.665 176.870 -1.211 0.000 1.057 152 L CA -2.122 52.337 54.840 -0.636 0.000 0.811 152 L CB 0.483 42.309 42.059 -0.387 0.000 1.184 152 L HN 0.289 nan 8.230 nan 0.000 0.429 153 P HA 0.177 nan 4.420 nan 0.000 0.275 153 P C -2.257 174.720 177.300 -0.539 0.000 1.228 153 P CA -1.596 60.899 63.100 -1.008 0.000 0.786 153 P CB 0.609 32.099 31.700 -0.351 0.000 0.927 154 P HA -0.075 nan 4.420 nan 0.000 0.225 154 P C 1.058 178.284 177.300 -0.123 0.000 1.156 154 P CA 1.129 64.107 63.100 -0.204 0.000 0.787 154 P CB 0.290 31.921 31.700 -0.116 0.000 0.802 155 E N 0.701 120.845 120.200 -0.094 0.000 2.058 155 E HA -0.146 4.191 4.350 -0.021 0.000 0.194 155 E C -0.551 176.018 176.600 -0.052 0.000 0.997 155 E CA 2.014 58.384 56.400 -0.050 0.000 0.801 155 E CB -2.066 27.615 29.700 -0.030 0.000 0.746 155 E HN 0.393 nan 8.360 nan 0.000 0.450 156 P HA -0.113 nan 4.420 nan 0.000 0.219 156 P C 0.823 178.090 177.300 -0.055 0.000 1.150 156 P CA 1.268 64.333 63.100 -0.058 0.000 0.814 156 P CB 0.089 31.748 31.700 -0.068 0.000 0.787 157 Q N -0.756 119.001 119.800 -0.072 0.000 2.123 157 Q HA -0.037 4.290 4.340 -0.021 0.000 0.199 157 Q C 2.158 178.137 176.000 -0.034 0.000 0.966 157 Q CA 0.975 56.742 55.803 -0.060 0.000 0.845 157 Q CB -0.680 28.008 28.738 -0.084 0.000 0.907 157 Q HN 0.275 nan 8.270 nan 0.000 0.439 158 L N 0.842 122.046 121.223 -0.031 0.000 2.046 158 L HA -0.223 4.104 4.340 -0.021 0.000 0.208 158 L C 2.565 179.440 176.870 0.008 0.000 1.077 158 L CA 1.424 56.263 54.840 -0.001 0.000 0.747 158 L CB -0.410 41.653 42.059 0.007 0.000 0.896 158 L HN 0.323 nan 8.230 nan 0.000 0.432 159 E N 0.374 120.571 120.200 -0.004 0.000 2.077 159 E HA -0.247 4.090 4.350 -0.021 0.000 0.193 159 E C 2.216 178.816 176.600 -0.001 0.000 0.989 159 E CA 1.191 57.590 56.400 -0.001 0.000 0.800 159 E CB -0.020 29.674 29.700 -0.010 0.000 0.746 159 E HN 0.447 nan 8.360 nan 0.000 0.452 160 A N 0.959 123.773 122.820 -0.010 0.000 1.972 160 A HA -0.226 4.081 4.320 -0.021 0.000 0.219 160 A C 2.027 179.611 177.584 -0.000 0.000 1.169 160 A CA 1.808 53.839 52.037 -0.009 0.000 0.635 160 A CB -0.547 18.442 19.000 -0.019 0.000 0.810 160 A HN 0.331 nan 8.150 nan 0.000 0.446 161 E N 0.131 120.334 120.200 0.005 0.000 2.072 161 E HA -0.100 4.237 4.350 -0.021 0.000 0.191 161 E C 1.807 178.423 176.600 0.028 0.000 0.985 161 E CA 1.521 57.931 56.400 0.016 0.000 0.801 161 E CB -0.504 29.209 29.700 0.022 0.000 0.750 161 E HN 0.253 nan 8.360 nan 0.000 0.452 162 V N -0.007 119.927 119.914 0.033 0.000 2.255 162 V HA -0.263 3.844 4.120 -0.021 0.000 0.247 162 V C 2.483 178.593 176.094 0.027 0.000 1.051 162 V CA 1.720 64.044 62.300 0.040 0.000 1.018 162 V CB -0.617 31.231 31.823 0.041 0.000 0.641 162 V HN 0.188 nan 8.190 nan 0.000 0.445 163 V N 0.061 119.985 119.914 0.016 0.000 2.332 163 V HA -0.310 3.797 4.120 -0.021 0.000 0.248 163 V C 2.574 178.674 176.094 0.011 0.000 1.055 163 V CA 2.482 64.788 62.300 0.010 0.000 1.038 163 V CB -0.874 30.950 31.823 0.003 0.000 0.651 163 V HN 0.505 nan 8.190 nan 0.000 0.450 164 R N -0.114 120.392 120.500 0.010 0.000 2.083 164 R HA -0.146 4.181 4.340 -0.021 0.000 0.237 164 R C 1.534 177.843 176.300 0.014 0.000 1.137 164 R CA 1.198 57.304 56.100 0.010 0.000 0.951 164 R CB -0.133 30.171 30.300 0.008 0.000 0.851 164 R HN 0.611 nan 8.270 nan 0.000 0.434 168 E N 1.869 122.075 120.200 0.010 0.000 2.118 168 E HA -0.162 4.175 4.350 -0.021 0.000 0.195 168 E C 1.125 177.732 176.600 0.011 0.000 0.992 168 E CA 1.242 57.647 56.400 0.010 0.000 0.804 168 E CB 0.334 30.041 29.700 0.011 0.000 0.741 168 E HN 0.001 nan 8.360 nan 0.000 0.458 169 K N 0.075 120.483 120.400 0.014 0.000 2.379 169 K HA 0.191 4.498 4.320 -0.021 0.000 0.194 169 K C 0.719 177.326 176.600 0.012 0.000 1.031 169 K CA 0.454 56.750 56.287 0.015 0.000 1.037 169 K CB 0.202 32.714 32.500 0.020 0.000 0.824 169 K HN 0.126 nan 8.250 nan 0.000 0.516 170 A N 0.000 122.826 122.820 0.011 0.000 2.254 170 A HA 0.000 4.307 4.320 -0.021 0.000 0.244 170 A CA 0.000 52.042 52.037 0.009 0.000 0.836 170 A CB 0.000 19.004 19.000 0.007 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486