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 1a4c_1_D DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYDLKEM VVDKScKQFT VHLKHVGKMA KSAMGHNWVL DATA SEQUENCE TKEADKEGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM HKGTLKLSN 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 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 Q N -1.133 118.658 119.800 -0.014 0.000 2.280 2 Q HA -0.368 nan 4.340 nan 0.000 0.375 2 Q C -0.107 175.903 176.000 0.017 0.000 1.768 2 Q CA 2.377 58.181 55.803 0.002 0.000 0.872 2 Q CB -0.553 28.178 28.738 -0.012 0.000 1.534 2 Q HN 0.393 8.661 8.270 -0.004 0.000 0.866 3 c N 1.006 119.572 118.600 -0.057 0.000 2.534 3 c HA 0.357 nan 4.570 nan 0.000 0.285 3 c C -1.991 171.753 174.090 -0.577 0.000 1.505 3 c CA -1.951 54.326 56.329 -0.087 0.000 1.715 3 c CB -0.863 41.632 42.510 -0.025 0.000 2.935 3 c HN 0.080 8.254 8.230 -0.093 0.000 0.540 4 E N -1.457 118.322 120.200 -0.702 0.000 2.392 4 E HA 0.561 nan 4.350 nan 0.000 0.279 4 E C -1.822 174.366 176.600 -0.687 0.000 0.964 4 E CA -0.832 55.014 56.400 -0.924 0.000 0.777 4 E CB 2.591 32.020 29.700 -0.453 0.000 1.249 4 E HN -0.701 7.422 8.360 -0.395 0.000 0.449 5 A N 0.333 122.745 122.820 -0.680 0.000 2.549 5 A HA 0.361 nan 4.320 nan 0.000 0.297 5 A C -2.212 175.212 177.584 -0.266 0.000 1.061 5 A CA -0.668 51.187 52.037 -0.304 0.000 0.690 5 A CB 4.005 22.937 19.000 -0.113 0.000 1.287 5 A HN 0.748 8.358 8.150 -0.901 0.000 0.402 6 T N 2.166 116.652 114.554 -0.113 0.000 2.794 6 T HA 0.572 nan 4.350 nan 0.000 0.280 6 T C -1.071 173.567 174.700 -0.103 0.000 0.987 6 T CA -0.258 61.801 62.100 -0.068 0.000 0.993 6 T CB 0.775 69.643 68.868 0.001 0.000 0.939 6 T HN 0.188 8.382 8.240 -0.077 0.000 0.449 7 I N 6.144 126.633 120.570 -0.135 0.000 2.498 7 I HA 0.370 nan 4.170 nan 0.000 0.290 7 I C -2.530 173.603 176.117 0.026 0.000 1.032 7 I CA -1.814 59.426 61.300 -0.100 0.000 1.073 7 I CB 3.498 41.311 38.000 -0.312 0.000 1.251 7 I HN 0.869 8.997 8.210 -0.137 0.000 0.426 8 E N 7.858 128.116 120.200 0.097 0.000 2.195 8 E HA 0.650 nan 4.350 nan 0.000 0.271 8 E C -1.578 175.102 176.600 0.134 0.000 0.923 8 E CA -1.674 54.793 56.400 0.112 0.000 0.790 8 E CB 3.146 32.892 29.700 0.076 0.000 1.155 8 E HN 0.502 9.272 8.360 0.098 -0.351 0.402 9 S N 2.436 118.163 115.700 0.045 0.000 2.532 9 S HA 0.644 nan 4.470 nan 0.000 0.299 9 S C -1.494 173.046 174.600 -0.100 0.000 1.105 9 S CA -1.092 56.993 58.200 -0.193 0.000 1.018 9 S CB 1.849 64.741 63.200 -0.513 0.000 1.021 9 S HN 0.744 9.103 8.310 0.082 0.000 0.483 10 N N 4.138 122.789 118.700 -0.081 0.000 2.929 10 N HA 0.098 nan 4.740 nan 0.000 0.301 10 N C -0.023 175.577 175.510 0.150 0.000 1.344 10 N CA -0.408 52.688 53.050 0.076 0.000 0.726 10 N CB 1.124 39.635 38.487 0.040 0.000 1.192 10 N HN -0.238 8.035 8.380 -0.179 0.000 0.444 11 D N -0.678 119.793 120.400 0.117 0.000 2.462 11 D HA 0.109 nan 4.640 nan 0.000 0.221 11 D C -1.225 175.091 176.300 0.026 0.000 1.173 11 D CA -0.101 53.963 54.000 0.107 0.000 0.831 11 D CB -0.066 40.784 40.800 0.084 0.000 1.001 11 D HN -0.029 8.386 8.370 0.075 0.000 0.499 12 A N -0.852 121.963 122.820 -0.007 0.000 2.365 12 A HA 0.387 nan 4.320 nan 0.000 0.318 12 A C -1.182 176.319 177.584 -0.138 0.000 1.091 12 A CA -1.178 50.821 52.037 -0.064 0.000 0.763 12 A CB 2.190 21.160 19.000 -0.050 0.000 1.248 12 A HN -0.234 8.122 8.150 -0.003 -0.207 0.442 13 M N 1.515 120.992 119.600 -0.206 0.000 3.436 13 M HA -0.052 nan 4.480 nan 0.000 0.240 13 M C -1.358 174.779 176.300 -0.272 0.000 1.469 13 M CA -0.271 54.831 55.300 -0.330 0.000 1.622 13 M CB -1.499 30.851 32.600 -0.417 0.000 1.098 13 M HN 0.479 8.663 8.290 -0.176 0.000 0.568 14 Q N -1.157 118.432 119.800 -0.351 0.000 2.284 14 Q HA 0.333 nan 4.340 nan 0.000 0.269 14 Q C -1.981 173.849 176.000 -0.283 0.000 1.026 14 Q CA -1.195 54.434 55.803 -0.289 0.000 0.831 14 Q CB 3.303 31.988 28.738 -0.088 0.000 1.322 14 Q HN -0.144 7.851 8.270 -0.386 0.043 0.419 15 Y N 2.213 122.422 120.300 -0.153 0.000 2.326 15 Y HA -0.028 nan 4.550 nan 0.000 0.333 15 Y C 0.662 176.563 175.900 0.001 0.000 1.240 15 Y CA -0.193 57.872 58.100 -0.059 0.000 1.365 15 Y CB 1.050 39.540 38.460 0.051 0.000 1.289 15 Y HN 0.343 8.481 8.280 -0.238 0.000 0.548 16 D N -0.650 119.866 120.400 0.194 0.000 2.363 16 D HA -0.189 nan 4.640 nan 0.000 0.226 16 D C -0.785 175.592 176.300 0.129 0.000 1.020 16 D CA 1.312 55.385 54.000 0.121 0.000 0.892 16 D CB -0.095 40.754 40.800 0.082 0.000 0.900 16 D HN 0.024 8.514 8.370 0.200 0.000 0.531 17 L N -1.579 119.749 121.223 0.175 0.000 2.381 17 L HA 0.260 nan 4.340 nan 0.000 0.268 17 L C -0.155 176.878 176.870 0.272 0.000 0.997 17 L CA -0.773 54.167 54.840 0.167 0.000 0.818 17 L CB 2.888 45.010 42.059 0.105 0.000 1.310 17 L HN -0.583 7.722 8.230 0.245 0.072 0.416 18 K N 0.443 120.988 120.400 0.241 0.000 2.402 18 K HA 0.088 nan 4.320 nan 0.000 0.204 18 K C -1.408 175.343 176.600 0.251 0.000 1.056 18 K CA 0.530 56.961 56.287 0.240 0.000 1.069 18 K CB 0.860 33.444 32.500 0.140 0.000 0.888 18 K HN 0.421 8.780 8.250 0.182 0.000 0.546 19 E N -2.668 117.703 120.200 0.284 0.000 2.304 19 E HA 0.420 nan 4.350 nan 0.000 0.277 19 E C -1.227 175.525 176.600 0.253 0.000 0.898 19 E CA -0.694 55.864 56.400 0.262 0.000 0.764 19 E CB 3.323 33.115 29.700 0.153 0.000 1.216 19 E HN -0.487 8.029 8.360 0.261 0.000 0.419 20 M N 4.739 124.504 119.600 0.275 0.000 2.190 20 M HA 0.266 nan 4.480 nan 0.000 0.312 20 M C -1.917 174.437 176.300 0.089 0.000 0.990 20 M CA -0.650 54.742 55.300 0.153 0.000 0.927 20 M CB 3.186 35.851 32.600 0.109 0.000 1.571 20 M HN 0.577 9.082 8.290 0.358 0.000 0.427 21 V N 3.641 123.583 119.914 0.046 0.000 2.398 21 V HA 0.551 nan 4.120 nan 0.000 0.286 21 V C -0.787 175.223 176.094 -0.140 0.000 1.026 21 V CA -1.216 61.076 62.300 -0.012 0.000 0.868 21 V CB 0.703 32.545 31.823 0.032 0.000 0.982 21 V HN 0.167 8.406 8.190 0.082 0.000 0.443 22 V N 7.546 127.294 119.914 -0.276 0.000 2.383 22 V HA 0.191 nan 4.120 nan 0.000 0.275 22 V C -1.069 174.940 176.094 -0.142 0.000 1.036 22 V CA -1.222 60.798 62.300 -0.467 0.000 0.889 22 V CB 1.260 32.718 31.823 -0.608 0.000 0.985 22 V HN 0.905 8.994 8.190 -0.168 0.000 0.459 23 D N 5.848 126.227 120.400 -0.035 0.000 2.345 23 D HA 0.015 nan 4.640 nan 0.000 0.247 23 D C 0.923 177.224 176.300 0.002 0.000 1.108 23 D CA 0.125 54.130 54.000 0.008 0.000 0.894 23 D CB 1.451 42.278 40.800 0.044 0.000 1.203 23 D HN 0.382 8.768 8.370 0.028 0.000 0.430 24 K N 6.569 126.973 120.400 0.007 0.000 2.281 24 K HA -0.245 nan 4.320 nan 0.000 0.203 24 K C 0.877 177.484 176.600 0.011 0.000 1.046 24 K CA 2.400 58.692 56.287 0.009 0.000 0.938 24 K CB 0.119 32.627 32.500 0.014 0.000 0.737 24 K HN 0.258 8.514 8.250 0.010 0.000 0.458 25 S N -2.878 112.830 115.700 0.013 0.000 2.631 25 S HA -0.003 nan 4.470 nan 0.000 0.217 25 S C 0.447 175.053 174.600 0.010 0.000 0.958 25 S CA 0.091 58.298 58.200 0.011 0.000 0.920 25 S CB 0.413 63.619 63.200 0.011 0.000 0.776 25 S HN -0.580 7.963 8.310 0.016 -0.224 0.517 26 c N 3.172 121.781 118.600 0.015 0.000 2.435 26 c HA 0.096 nan 4.570 nan 0.000 0.375 26 c C 0.388 174.478 174.090 -0.001 0.000 1.281 26 c CA 0.530 56.868 56.329 0.015 0.000 1.963 26 c CB 0.761 43.305 42.510 0.056 0.000 2.490 26 c HN -0.095 8.081 8.230 0.017 0.065 0.557 27 K N 2.142 122.535 120.400 -0.012 0.000 2.211 27 K HA -0.164 nan 4.320 nan 0.000 0.201 27 K C -0.946 175.635 176.600 -0.032 0.000 1.052 27 K CA 2.098 58.377 56.287 -0.014 0.000 0.973 27 K CB 0.720 33.213 32.500 -0.012 0.000 0.766 27 K HN 0.432 8.673 8.250 -0.016 0.000 0.466 28 Q N -3.314 116.452 119.800 -0.058 0.000 2.397 28 Q HA 0.544 nan 4.340 nan 0.000 0.275 28 Q C -1.529 174.380 176.000 -0.151 0.000 1.090 28 Q CA -1.278 54.453 55.803 -0.120 0.000 0.809 28 Q CB 3.993 32.664 28.738 -0.112 0.000 1.362 28 Q HN -0.876 7.365 8.270 -0.048 0.000 0.431 29 F N 2.613 122.212 119.950 -0.584 0.000 2.563 29 F HA 0.607 nan 4.527 nan 0.000 0.316 29 F C -2.291 173.101 175.800 -0.680 0.000 1.076 29 F CA -1.116 56.494 58.000 -0.650 0.000 0.921 29 F CB 4.776 43.275 39.000 -0.835 0.000 1.209 29 F HN 0.745 8.733 8.300 -0.520 0.000 0.462 30 T N 6.485 120.458 114.554 -0.968 0.000 2.861 30 T HA 0.612 nan 4.350 nan 0.000 0.287 30 T C -2.115 172.002 174.700 -0.972 0.000 1.003 30 T CA -0.785 60.856 62.100 -0.765 0.000 0.977 30 T CB 2.025 70.515 68.868 -0.629 0.000 0.996 30 T HN 0.147 7.531 8.240 -1.426 0.000 0.448 31 V N 4.119 123.584 119.914 -0.749 0.000 2.555 31 V HA 0.617 nan 4.120 nan 0.000 0.302 31 V C -1.219 174.438 176.094 -0.727 0.000 1.038 31 V CA -1.467 60.348 62.300 -0.809 0.000 0.887 31 V CB 2.254 33.432 31.823 -1.075 0.000 0.991 31 V HN 0.769 8.634 8.190 -0.543 0.000 0.434 32 H N 5.271 124.127 119.070 -0.356 0.000 2.762 32 H HA 0.587 nan 4.556 nan 0.000 0.310 32 H C -1.617 173.598 175.328 -0.188 0.000 1.004 32 H CA -1.858 54.055 56.048 -0.224 0.000 1.267 32 H CB 0.951 30.608 29.762 -0.175 0.000 1.437 32 H HN 0.479 8.483 8.280 -0.460 0.000 0.498 33 L N 5.831 127.031 121.223 -0.039 0.000 2.331 33 L HA 0.321 nan 4.340 nan 0.000 0.278 33 L C -2.016 174.906 176.870 0.087 0.000 1.106 33 L CA -0.789 54.066 54.840 0.024 0.000 0.824 33 L CB 1.414 43.537 42.059 0.107 0.000 1.142 33 L HN 0.856 9.065 8.230 -0.036 0.000 0.443 34 K N 6.176 126.636 120.400 0.101 0.000 2.345 34 K HA 0.508 nan 4.320 nan 0.000 0.255 34 K C -2.045 174.669 176.600 0.190 0.000 0.934 34 K CA -1.415 54.943 56.287 0.118 0.000 0.801 34 K CB 2.284 34.829 32.500 0.074 0.000 1.137 34 K HN 0.576 8.882 8.250 0.093 0.000 0.424 35 H N 5.811 124.942 119.070 0.101 0.000 2.724 35 H HA 0.398 nan 4.556 nan 0.000 0.278 35 H C -0.620 174.757 175.328 0.082 0.000 1.159 35 H CA -1.469 54.656 56.048 0.128 0.000 1.254 35 H CB 0.379 30.226 29.762 0.142 0.000 1.412 35 H HN 0.730 9.162 8.280 0.254 0.000 0.488 36 V N 2.339 122.430 119.914 0.296 0.000 3.350 36 V HA 0.405 nan 4.120 nan 0.000 0.354 36 V C -0.873 175.334 176.094 0.188 0.000 1.257 36 V CA -1.758 60.645 62.300 0.172 0.000 1.323 36 V CB -2.580 29.305 31.823 0.105 0.000 1.201 36 V HN -0.139 8.201 8.190 0.249 0.000 0.447 37 G N 0.401 109.388 108.800 0.312 0.000 2.552 37 G HA2 0.485 nan 3.960 nan 0.000 0.324 37 G HA3 0.485 nan 3.960 nan 0.000 0.324 37 G C -2.042 172.837 174.900 -0.036 0.000 1.217 37 G CA -0.944 44.271 45.100 0.191 0.000 0.989 37 G HN -0.547 7.835 8.290 0.319 0.100 0.490 38 K N -1.302 119.081 120.400 -0.028 0.000 2.374 38 K HA 0.210 nan 4.320 nan 0.000 0.202 38 K C -0.236 176.317 176.600 -0.078 0.000 1.040 38 K CA -1.067 55.183 56.287 -0.062 0.000 1.085 38 K CB 0.932 33.419 32.500 -0.021 0.000 0.873 38 K HN 0.083 8.646 8.250 0.023 -0.300 0.539 39 M N 0.491 120.043 119.600 -0.080 0.000 2.288 39 M HA -0.039 nan 4.480 nan 0.000 0.334 39 M C -0.466 175.771 176.300 -0.106 0.000 1.150 39 M CA -0.282 54.982 55.300 -0.061 0.000 1.118 39 M CB 1.882 34.471 32.600 -0.019 0.000 1.501 39 M HN -0.869 7.665 8.290 -0.063 -0.282 0.462 40 A N 0.257 123.047 122.820 -0.050 0.000 2.386 40 A HA -0.003 nan 4.320 nan 0.000 0.246 40 A C 0.911 178.493 177.584 -0.005 0.000 1.089 40 A CA -0.103 51.915 52.037 -0.032 0.000 0.790 40 A CB 0.467 19.469 19.000 0.005 0.000 1.042 40 A HN 0.282 8.417 8.150 -0.025 0.000 0.497 41 K N -0.318 120.104 120.400 0.035 0.000 2.211 41 K HA -0.351 nan 4.320 nan 0.000 0.203 41 K C 1.158 177.880 176.600 0.203 0.000 1.050 41 K CA 3.018 59.366 56.287 0.103 0.000 0.945 41 K CB -0.405 32.186 32.500 0.152 0.000 0.732 41 K HN 0.363 8.629 8.250 0.028 0.000 0.451 42 S N -0.522 115.282 115.700 0.173 0.000 2.399 42 S HA -0.214 nan 4.470 nan 0.000 0.231 42 S C 0.843 175.591 174.600 0.246 0.000 1.022 42 S CA 2.454 60.783 58.200 0.214 0.000 0.983 42 S CB -0.552 62.724 63.200 0.126 0.000 0.803 42 S HN 0.026 8.387 8.310 0.116 0.018 0.480 43 A N 0.666 123.573 122.820 0.145 0.000 1.924 43 A HA 0.059 nan 4.320 nan 0.000 0.211 43 A C -0.580 177.023 177.584 0.031 0.000 1.198 43 A CA 1.223 53.325 52.037 0.109 0.000 0.657 43 A CB 1.243 20.275 19.000 0.053 0.000 0.852 43 A HN -0.583 7.494 8.150 0.097 0.131 0.454 44 M N -1.756 117.773 119.600 -0.119 0.000 3.951 44 M HA 0.220 nan 4.480 nan 0.000 0.444 44 M C -2.040 173.913 176.300 -0.578 0.000 1.957 44 M CA -1.227 53.854 55.300 -0.366 0.000 0.521 44 M CB 1.962 34.460 32.600 -0.170 0.000 1.436 44 M HN -0.156 8.098 8.290 -0.059 0.000 0.525 45 G N 0.136 108.480 108.800 -0.761 0.000 2.527 45 G HA2 0.087 nan 3.960 nan 0.000 0.248 45 G HA3 0.087 nan 3.960 nan 0.000 0.248 45 G C -1.249 173.362 174.900 -0.482 0.000 1.231 45 G CA 0.000 44.901 45.100 -0.332 0.000 0.838 45 G HN -0.176 7.603 8.290 -0.851 0.000 0.570 46 H N 0.315 119.433 119.070 0.079 0.000 2.980 46 H HA 0.574 nan 4.556 nan 0.000 0.367 46 H C -1.648 173.825 175.328 0.243 0.000 1.206 46 H CA -1.453 54.650 56.048 0.092 0.000 1.126 46 H CB 4.304 33.996 29.762 -0.117 0.000 1.838 46 H HN -0.067 8.352 8.280 0.232 0.000 0.552 47 N N -1.586 117.377 118.700 0.438 0.000 3.243 47 N HA 0.422 nan 4.740 nan 0.000 0.280 47 N C -2.788 173.019 175.510 0.495 0.000 1.545 47 N CA -0.678 52.622 53.050 0.416 0.000 0.854 47 N CB 2.518 41.231 38.487 0.376 0.000 1.612 47 N HN -0.086 8.562 8.380 0.447 0.000 0.577 48 W N -1.240 120.187 121.300 0.212 0.000 2.781 48 W HA 0.356 nan 4.660 nan 0.000 0.333 48 W C -2.424 174.105 176.519 0.016 0.000 1.047 48 W CA -0.937 56.497 57.345 0.149 0.000 1.236 48 W CB 2.426 31.924 29.460 0.063 0.000 1.394 48 W HN 0.112 8.593 8.180 0.501 0.000 0.466 49 V N 7.975 127.516 119.914 -0.622 0.000 2.604 49 V HA 0.752 nan 4.120 nan 0.000 0.305 49 V C -2.430 172.985 176.094 -1.133 0.000 1.043 49 V CA -1.809 60.038 62.300 -0.755 0.000 0.888 49 V CB 3.061 34.325 31.823 -0.932 0.000 0.995 49 V HN 0.978 8.707 8.190 -0.768 0.000 0.429 50 L N 7.509 128.229 121.223 -0.837 0.000 2.341 50 L HA 0.864 nan 4.340 nan 0.000 0.278 50 L C -2.053 174.671 176.870 -0.244 0.000 1.005 50 L CA -1.239 53.223 54.840 -0.631 0.000 0.818 50 L CB 3.456 45.108 42.059 -0.679 0.000 1.259 50 L HN 0.600 8.488 8.230 -0.571 0.000 0.418 51 T N 1.256 115.813 114.554 0.005 0.000 2.812 51 T HA 0.583 nan 4.350 nan 0.000 0.294 51 T C -1.071 173.766 174.700 0.229 0.000 1.159 51 T CA -1.873 60.298 62.100 0.119 0.000 1.008 51 T CB 3.284 72.276 68.868 0.206 0.000 1.289 51 T HN 0.927 9.207 8.240 0.066 0.000 0.514 52 K N 0.320 120.842 120.400 0.204 0.000 2.326 52 K HA 0.006 nan 4.320 nan 0.000 0.275 52 K C 1.371 177.982 176.600 0.019 0.000 1.018 52 K CA 0.433 56.797 56.287 0.127 0.000 0.962 52 K CB 0.400 32.929 32.500 0.049 0.000 0.953 52 K HN 0.490 8.824 8.250 0.140 0.000 0.475 53 E N 5.556 125.718 120.200 -0.063 0.000 2.171 53 E HA -0.412 nan 4.350 nan 0.000 0.197 53 E C 1.536 178.092 176.600 -0.073 0.000 0.997 53 E CA 3.642 60.005 56.400 -0.062 0.000 0.810 53 E CB -0.286 29.359 29.700 -0.092 0.000 0.738 53 E HN 0.120 8.384 8.360 -0.160 0.000 0.467 54 A N -2.172 120.605 122.820 -0.072 0.000 2.016 54 A HA -0.051 nan 4.320 nan 0.000 0.217 54 A C 1.319 178.854 177.584 -0.082 0.000 1.162 54 A CA 1.981 53.975 52.037 -0.072 0.000 0.662 54 A CB -0.511 18.453 19.000 -0.061 0.000 0.812 54 A HN 0.088 8.172 8.150 -0.075 0.021 0.450 55 D N -2.059 118.303 120.400 -0.064 0.000 2.363 55 D HA -0.006 nan 4.640 nan 0.000 0.220 55 D C 1.171 177.392 176.300 -0.132 0.000 0.994 55 D CA 1.637 55.595 54.000 -0.070 0.000 0.890 55 D CB 0.021 40.810 40.800 -0.018 0.000 0.906 55 D HN -0.186 8.021 8.370 -0.041 0.139 0.530 56 K N 0.259 120.542 120.400 -0.196 0.000 2.020 56 K HA -0.436 nan 4.320 nan 0.000 0.212 56 K C 1.445 177.636 176.600 -0.682 0.000 1.050 56 K CA 3.754 59.748 56.287 -0.489 0.000 0.929 56 K CB -0.178 32.018 32.500 -0.507 0.000 0.714 56 K HN -0.596 7.510 8.250 -0.142 0.059 0.443 57 E N -1.558 118.331 120.200 -0.517 0.000 2.072 57 E HA -0.266 nan 4.350 nan 0.000 0.191 57 E C 2.407 178.696 176.600 -0.519 0.000 0.985 57 E CA 2.692 58.697 56.400 -0.658 0.000 0.801 57 E CB -0.608 28.889 29.700 -0.339 0.000 0.750 57 E HN 0.033 8.185 8.360 -0.346 0.000 0.452 58 G N -0.242 108.377 108.800 -0.301 0.000 2.476 58 G HA2 -0.378 nan 3.960 nan 0.000 0.218 58 G HA3 -0.378 nan 3.960 nan 0.000 0.218 58 G C 1.189 175.964 174.900 -0.208 0.000 1.164 58 G CA 2.308 47.283 45.100 -0.207 0.000 0.768 58 G HN 0.119 8.260 8.290 -0.249 0.000 0.560 59 V N 2.455 122.253 119.914 -0.193 0.000 2.427 59 V HA -0.340 nan 4.120 nan 0.000 0.248 59 V C 2.356 178.367 176.094 -0.138 0.000 1.051 59 V CA 3.482 65.726 62.300 -0.093 0.000 1.048 59 V CB -0.894 30.965 31.823 0.059 0.000 0.666 59 V HN -0.107 7.959 8.190 -0.206 0.000 0.456 60 A N -1.490 121.097 122.820 -0.388 0.000 1.898 60 A HA -0.309 nan 4.320 nan 0.000 0.216 60 A C 1.869 179.160 177.584 -0.487 0.000 1.181 60 A CA 3.599 55.288 52.037 -0.579 0.000 0.620 60 A CB -0.743 17.276 19.000 -1.635 0.000 0.819 60 A HN 0.236 7.976 8.150 -0.563 0.072 0.442 61 T N 1.889 116.171 114.554 -0.453 0.000 2.674 61 T HA -0.387 nan 4.350 nan 0.000 0.265 61 T C 2.062 176.696 174.700 -0.111 0.000 1.039 61 T CA 5.403 67.371 62.100 -0.220 0.000 1.150 61 T CB -0.621 68.138 68.868 -0.181 0.000 0.864 61 T HN 0.214 8.130 8.240 -0.538 0.000 0.427 62 D N 1.012 121.347 120.400 -0.107 0.000 2.263 62 D HA -0.172 nan 4.640 nan 0.000 0.208 62 D C 2.408 178.691 176.300 -0.027 0.000 0.971 62 D CA 2.888 56.853 54.000 -0.057 0.000 0.867 62 D CB -0.755 40.010 40.800 -0.059 0.000 0.929 62 D HN -0.198 8.087 8.370 -0.142 0.000 0.492 63 G N -0.289 108.492 108.800 -0.032 0.000 2.464 63 G HA2 -0.309 nan 3.960 nan 0.000 0.214 63 G HA3 -0.309 nan 3.960 nan 0.000 0.214 63 G C 0.663 175.651 174.900 0.147 0.000 1.218 63 G CA 1.616 46.741 45.100 0.042 0.000 0.794 63 G HN -0.253 7.853 8.290 -0.084 0.133 0.542 64 M N 1.267 120.910 119.600 0.072 0.000 2.144 64 M HA -0.423 nan 4.480 nan 0.000 0.260 64 M C 1.138 177.517 176.300 0.131 0.000 1.067 64 M CA 3.325 58.674 55.300 0.082 0.000 1.095 64 M CB 0.086 32.683 32.600 -0.006 0.000 1.365 64 M HN -0.108 8.172 8.290 -0.016 0.000 0.406 65 N N -2.967 115.770 118.700 0.062 0.000 2.459 65 N HA -0.061 nan 4.740 nan 0.000 0.181 65 N C 0.712 176.239 175.510 0.030 0.000 1.046 65 N CA 1.507 54.580 53.050 0.037 0.000 0.904 65 N CB 0.180 38.672 38.487 0.008 0.000 0.964 65 N HN -0.331 8.055 8.380 0.031 0.012 0.444 66 A N -2.147 120.694 122.820 0.035 0.000 2.016 66 A HA 0.002 nan 4.320 nan 0.000 0.217 66 A C 0.218 177.763 177.584 -0.065 0.000 1.162 66 A CA 0.522 52.552 52.037 -0.011 0.000 0.662 66 A CB 0.587 19.574 19.000 -0.020 0.000 0.812 66 A HN -0.297 7.747 8.150 0.058 0.141 0.450 67 G N -3.454 105.304 108.800 -0.070 0.000 2.712 67 G HA2 -0.253 nan 3.960 nan 0.000 0.686 67 G HA3 -0.253 nan 3.960 nan 0.000 0.686 67 G C 0.081 174.473 174.900 -0.847 0.000 1.321 67 G CA -0.734 44.187 45.100 -0.298 0.000 0.813 67 G HN -0.654 7.703 8.290 0.112 0.000 0.599 68 L N 1.699 122.263 121.223 -1.099 0.000 2.051 68 L HA -0.342 nan 4.340 nan 0.000 0.214 68 L C 1.418 178.029 176.870 -0.431 0.000 1.076 68 L CA 3.218 57.480 54.840 -0.965 0.000 0.758 68 L CB -0.276 41.545 42.059 -0.396 0.000 0.890 68 L HN 0.722 8.499 8.230 -0.755 0.000 0.433 69 A N -4.146 118.516 122.820 -0.265 0.000 2.070 69 A HA -0.211 nan 4.320 nan 0.000 0.220 69 A C 0.964 178.482 177.584 -0.111 0.000 1.159 69 A CA 2.376 54.333 52.037 -0.133 0.000 0.656 69 A CB -0.851 18.096 19.000 -0.089 0.000 0.800 69 A HN 0.124 8.117 8.150 -0.262 0.000 0.453 70 Q N -3.652 116.052 119.800 -0.160 0.000 2.204 70 Q HA 0.141 nan 4.340 nan 0.000 0.209 70 Q C -0.864 175.089 176.000 -0.078 0.000 0.861 70 Q CA -0.818 54.930 55.803 -0.092 0.000 0.971 70 Q CB 0.161 28.846 28.738 -0.088 0.000 1.095 70 Q HN -0.425 7.542 8.270 -0.251 0.152 0.486 71 D N -1.098 119.241 120.400 -0.101 0.000 2.882 71 D HA -0.417 nan 4.640 nan 0.000 0.229 71 D C -0.662 175.686 176.300 0.080 0.000 1.167 71 D CA 1.775 55.785 54.000 0.016 0.000 0.759 71 D CB -1.841 39.057 40.800 0.163 0.000 1.088 71 D HN 0.262 8.343 8.370 -0.151 0.198 0.425 72 Y N -8.170 112.130 120.300 -0.001 0.000 3.225 72 Y HA -0.588 nan 4.550 nan 0.000 0.211 72 Y C -1.580 174.279 175.900 -0.068 0.000 1.223 72 Y CA 1.434 59.513 58.100 -0.035 0.000 1.284 72 Y CB -2.702 35.748 38.460 -0.017 0.000 1.367 72 Y HN -0.435 7.571 8.280 -0.383 0.044 0.566 73 V N -2.322 117.578 119.914 -0.024 0.000 2.760 73 V HA 0.158 nan 4.120 nan 0.000 0.309 73 V C -1.600 174.428 176.094 -0.110 0.000 1.077 73 V CA -2.552 59.661 62.300 -0.145 0.000 0.910 73 V CB 3.449 34.977 31.823 -0.492 0.000 1.008 73 V HN -0.325 7.820 8.190 -0.053 0.013 0.424 74 K N 5.494 125.845 120.400 -0.082 0.000 2.378 74 K HA -0.052 nan 4.320 nan 0.000 0.288 74 K C -0.384 176.183 176.600 -0.055 0.000 1.057 74 K CA -0.131 56.123 56.287 -0.054 0.000 0.971 74 K CB 0.953 33.428 32.500 -0.041 0.000 0.975 74 K HN 0.480 8.681 8.250 -0.082 0.000 0.475 75 A N 5.103 127.904 122.820 -0.031 0.000 2.566 75 A HA -0.088 nan 4.320 nan 0.000 0.245 75 A C 0.577 178.165 177.584 0.007 0.000 1.056 75 A CA 1.242 53.278 52.037 -0.001 0.000 0.757 75 A CB -0.399 18.606 19.000 0.009 0.000 0.979 75 A HN 0.255 8.386 8.150 -0.031 0.000 0.508 76 G N 3.592 112.408 108.800 0.027 0.000 2.198 76 G HA2 -0.352 nan 3.960 nan 0.000 0.260 76 G HA3 -0.352 nan 3.960 nan 0.000 0.260 76 G C -0.497 174.409 174.900 0.010 0.000 1.025 76 G CA 0.082 45.197 45.100 0.025 0.000 0.769 76 G HN 0.390 8.711 8.290 0.051 0.000 0.507 77 D N 0.810 121.209 120.400 -0.002 0.000 2.358 77 D HA 0.029 nan 4.640 nan 0.000 0.258 77 D C 1.416 177.715 176.300 -0.001 0.000 1.223 77 D CA -0.436 53.557 54.000 -0.011 0.000 0.886 77 D CB 0.998 41.779 40.800 -0.032 0.000 1.120 77 D HN -0.591 7.752 8.370 -0.007 0.022 0.482 78 T N 2.828 117.383 114.554 0.002 0.000 2.946 78 T HA -0.156 nan 4.350 nan 0.000 0.271 78 T C 1.293 175.997 174.700 0.006 0.000 1.104 78 T CA 1.939 64.043 62.100 0.007 0.000 1.114 78 T CB -0.414 68.457 68.868 0.006 0.000 0.867 78 T HN 0.402 8.641 8.240 -0.001 0.000 0.513 79 R N -0.593 119.907 120.500 0.001 0.000 2.297 79 R HA 0.084 nan 4.340 nan 0.000 0.197 79 R C -0.350 175.954 176.300 0.006 0.000 0.943 79 R CA 0.530 56.633 56.100 0.006 0.000 1.038 79 R CB 0.646 30.946 30.300 -0.000 0.000 0.957 79 R HN -0.627 7.836 8.270 -0.005 -0.196 0.484 80 V N 0.770 120.682 119.914 -0.005 0.000 2.368 80 V HA 0.023 nan 4.120 nan 0.000 0.266 80 V C -0.330 175.747 176.094 -0.029 0.000 1.045 80 V CA 0.609 62.897 62.300 -0.021 0.000 0.899 80 V CB -0.567 31.245 31.823 -0.018 0.000 1.006 80 V HN -0.468 7.560 8.190 -0.001 0.161 0.470 81 I N 7.890 128.404 120.570 -0.093 0.000 2.439 81 I HA -0.137 nan 4.170 nan 0.000 0.251 81 I C -0.704 175.310 176.117 -0.172 0.000 1.139 81 I CA 2.083 63.291 61.300 -0.154 0.000 1.438 81 I CB 0.773 38.608 38.000 -0.275 0.000 1.085 81 I HN 0.117 8.260 8.210 -0.110 0.000 0.427 82 A N -5.250 117.476 122.820 -0.157 0.000 2.590 82 A HA 0.320 nan 4.320 nan 0.000 0.296 82 A C -3.055 174.593 177.584 0.108 0.000 1.050 82 A CA 0.236 52.257 52.037 -0.026 0.000 0.697 82 A CB 1.916 20.845 19.000 -0.120 0.000 1.277 82 A HN -0.862 7.179 8.150 -0.181 0.000 0.411 83 H N -1.368 117.767 119.070 0.109 0.000 3.037 83 H HA 0.830 nan 4.556 nan 0.000 0.355 83 H C -1.178 174.281 175.328 0.218 0.000 1.263 83 H CA -1.490 54.645 56.048 0.145 0.000 1.129 83 H CB 3.111 32.884 29.762 0.019 0.000 1.861 83 H HN -0.157 8.125 8.280 0.004 0.000 0.546 84 T N -3.439 111.296 114.554 0.302 0.000 2.888 84 T HA 0.307 nan 4.350 nan 0.000 0.283 84 T C -0.366 174.470 174.700 0.225 0.000 1.013 84 T CA -1.806 60.399 62.100 0.176 0.000 0.938 84 T CB 1.886 70.888 68.868 0.224 0.000 1.298 84 T HN 0.326 8.836 8.240 0.451 0.000 0.580 85 K N -1.001 119.505 120.400 0.176 0.000 2.090 85 K HA 0.259 nan 4.320 nan 0.000 0.250 85 K C -0.519 176.228 176.600 0.244 0.000 1.004 85 K CA -0.481 55.925 56.287 0.198 0.000 0.919 85 K CB 1.360 33.938 32.500 0.130 0.000 1.045 85 K HN -0.070 8.584 8.250 0.136 -0.322 0.471 86 V N 1.314 121.377 119.914 0.248 0.000 2.439 86 V HA 0.058 nan 4.120 nan 0.000 0.271 86 V C -0.181 176.057 176.094 0.239 0.000 1.040 86 V CA 0.757 63.237 62.300 0.299 0.000 1.002 86 V CB -1.016 31.016 31.823 0.347 0.000 1.000 86 V HN -0.275 8.303 8.190 0.209 -0.262 0.477 87 I N 2.673 123.396 120.570 0.254 0.000 2.863 87 I HA 0.814 nan 4.170 nan 0.000 0.311 87 I C -1.405 174.857 176.117 0.243 0.000 1.026 87 I CA -2.706 58.721 61.300 0.212 0.000 1.077 87 I CB 3.212 41.334 38.000 0.202 0.000 1.262 87 I HN 0.616 9.003 8.210 0.296 0.000 0.461 88 G N -1.479 107.392 108.800 0.118 0.000 2.820 88 G HA2 0.586 nan 3.960 nan 0.000 0.291 88 G HA3 0.586 nan 3.960 nan 0.000 0.291 88 G C -1.336 173.363 174.900 -0.335 0.000 1.323 88 G CA -2.134 42.942 45.100 -0.039 0.000 1.055 88 G HN -0.132 8.513 8.290 0.086 -0.303 0.520 89 G N -1.025 107.417 108.800 -0.597 0.000 2.353 89 G HA2 -0.286 nan 3.960 nan 0.000 0.239 89 G HA3 -0.286 nan 3.960 nan 0.000 0.239 89 G C 0.393 175.143 174.900 -0.250 0.000 1.295 89 G CA 0.480 45.197 45.100 -0.639 0.000 0.884 89 G HN -0.403 7.643 8.290 -0.405 0.000 0.537 90 G N 6.668 115.377 108.800 -0.151 0.000 2.153 90 G HA2 -0.405 nan 3.960 nan 0.000 0.252 90 G HA3 -0.405 nan 3.960 nan 0.000 0.252 90 G C -0.372 174.519 174.900 -0.016 0.000 0.994 90 G CA 0.374 45.445 45.100 -0.049 0.000 0.698 90 G HN 0.149 8.345 8.290 -0.155 0.000 0.521 91 E N -1.472 118.732 120.200 0.008 0.000 2.299 91 E HA 0.440 nan 4.350 nan 0.000 0.260 91 E C -1.968 174.680 176.600 0.081 0.000 0.944 91 E CA -1.639 54.785 56.400 0.041 0.000 0.815 91 E CB 2.827 32.557 29.700 0.049 0.000 1.252 91 E HN -0.583 7.738 8.360 -0.002 0.037 0.418 92 S N 0.090 115.830 115.700 0.066 0.000 2.588 92 S HA 0.773 nan 4.470 nan 0.000 0.275 92 S C -1.516 173.126 174.600 0.070 0.000 1.130 92 S CA -1.202 57.040 58.200 0.071 0.000 0.855 92 S CB 2.756 65.975 63.200 0.032 0.000 1.116 92 S HN -0.056 8.285 8.310 0.052 0.000 0.472 93 D N -0.273 120.174 120.400 0.078 0.000 2.736 93 D HA 0.325 nan 4.640 nan 0.000 0.223 93 D C -2.254 174.078 176.300 0.052 0.000 1.231 93 D CA -0.181 53.860 54.000 0.068 0.000 0.818 93 D CB 3.359 44.212 40.800 0.088 0.000 1.587 93 D HN 0.280 8.699 8.370 0.083 0.000 0.463 94 S N 1.808 117.531 115.700 0.037 0.000 2.542 94 S HA 0.866 nan 4.470 nan 0.000 0.293 94 S C -2.117 172.459 174.600 -0.040 0.000 1.089 94 S CA -1.227 56.965 58.200 -0.012 0.000 0.961 94 S CB 3.166 66.420 63.200 0.090 0.000 1.062 94 S HN -0.014 8.319 8.310 0.037 0.000 0.483 95 V N 2.331 122.193 119.914 -0.087 0.000 2.789 95 V HA 0.448 nan 4.120 nan 0.000 0.311 95 V C -2.536 173.556 176.094 -0.002 0.000 1.073 95 V CA -1.267 61.032 62.300 -0.002 0.000 0.921 95 V CB 4.113 35.993 31.823 0.094 0.000 1.009 95 V HN 0.013 8.090 8.190 -0.189 0.000 0.426 96 T N 7.989 122.567 114.554 0.040 0.000 2.841 96 T HA 0.868 nan 4.350 nan 0.000 0.283 96 T C -0.953 173.831 174.700 0.140 0.000 1.000 96 T CA -0.852 61.234 62.100 -0.023 0.000 0.977 96 T CB 1.176 69.996 68.868 -0.080 0.000 0.979 96 T HN 0.090 8.364 8.240 0.057 0.000 0.446 97 F N 2.207 122.174 119.950 0.028 0.000 2.626 97 F HA 0.413 nan 4.527 nan 0.000 0.311 97 F C -2.151 173.675 175.800 0.043 0.000 1.088 97 F CA -2.019 56.006 58.000 0.042 0.000 0.949 97 F CB 2.864 41.904 39.000 0.067 0.000 1.322 97 F HN 0.797 8.808 8.300 -0.483 0.000 0.461 98 D N 1.029 121.551 120.400 0.203 0.000 2.358 98 D HA -0.005 nan 4.640 nan 0.000 0.258 98 D C 1.337 177.733 176.300 0.159 0.000 1.223 98 D CA 0.044 54.110 54.000 0.111 0.000 0.886 98 D CB 0.110 40.970 40.800 0.099 0.000 1.120 98 D HN 0.205 8.737 8.370 0.270 0.000 0.482 99 V N 6.356 126.305 119.914 0.059 0.000 2.913 99 V HA -0.263 nan 4.120 nan 0.000 0.260 99 V C 1.336 177.464 176.094 0.057 0.000 1.098 99 V CA 2.497 64.833 62.300 0.060 0.000 1.121 99 V CB -0.796 31.021 31.823 -0.011 0.000 0.714 99 V HN 0.246 8.438 8.190 0.004 0.000 0.487 100 S N -0.163 115.567 115.700 0.050 0.000 2.469 100 S HA -0.269 nan 4.470 nan 0.000 0.238 100 S C 1.263 175.890 174.600 0.045 0.000 0.998 100 S CA 2.558 60.783 58.200 0.043 0.000 0.957 100 S CB -0.393 62.829 63.200 0.037 0.000 0.764 100 S HN -0.340 8.145 8.310 0.049 -0.146 0.514 101 K N 0.263 120.695 120.400 0.053 0.000 2.504 101 K HA -0.123 nan 4.320 nan 0.000 0.195 101 K C -0.413 176.170 176.600 -0.029 0.000 1.036 101 K CA 1.071 57.372 56.287 0.023 0.000 0.984 101 K CB 0.265 32.779 32.500 0.022 0.000 0.788 101 K HN -0.613 7.643 8.250 0.082 0.043 0.488 102 L N -2.352 118.853 121.223 -0.030 0.000 2.334 102 L HA 0.214 nan 4.340 nan 0.000 0.275 102 L C 0.048 176.986 176.870 0.113 0.000 1.036 102 L CA -1.043 53.758 54.840 -0.064 0.000 0.807 102 L CB 1.417 43.403 42.059 -0.121 0.000 1.231 102 L HN -0.379 7.677 8.230 0.014 0.182 0.438 103 T N 4.224 118.942 114.554 0.273 0.000 2.771 103 T HA 0.425 nan 4.350 nan 0.000 0.281 103 T C -2.013 172.788 174.700 0.168 0.000 0.982 103 T CA -2.212 60.001 62.100 0.189 0.000 0.978 103 T CB 0.434 69.407 68.868 0.175 0.000 0.930 103 T HN 0.337 8.895 8.240 0.530 0.000 0.447 104 P HA -0.421 nan 4.420 nan 0.000 0.261 104 P C 0.612 177.948 177.300 0.061 0.000 1.158 104 P CA 1.018 64.161 63.100 0.073 0.000 0.758 104 P CB -0.029 31.700 31.700 0.048 0.000 0.763 105 G N 4.884 113.716 108.800 0.054 0.000 2.328 105 G HA2 -0.543 nan 3.960 nan 0.000 0.256 105 G HA3 -0.543 nan 3.960 nan 0.000 0.256 105 G C -0.539 174.361 174.900 -0.001 0.000 1.014 105 G CA 0.252 45.368 45.100 0.027 0.000 0.620 105 G HN 0.347 8.673 8.290 0.060 0.000 0.530 106 E N 1.941 122.135 120.200 -0.011 0.000 2.373 106 E HA -0.024 nan 4.350 nan 0.000 0.267 106 E C -1.774 174.675 176.600 -0.251 0.000 1.032 106 E CA -0.237 56.062 56.400 -0.168 0.000 0.889 106 E CB 1.370 30.913 29.700 -0.262 0.000 0.984 106 E HN -0.509 7.784 8.360 0.051 0.098 0.425 107 A N 3.459 126.090 122.820 -0.315 0.000 2.292 107 A HA 0.524 nan 4.320 nan 0.000 0.319 107 A C -1.390 175.939 177.584 -0.425 0.000 1.206 107 A CA -0.940 50.964 52.037 -0.223 0.000 0.835 107 A CB 1.487 20.426 19.000 -0.101 0.000 1.164 107 A HN 0.152 8.127 8.150 -0.291 0.000 0.505 108 Y N 1.904 122.221 120.300 0.027 0.000 2.528 108 Y HA 0.538 nan 4.550 nan 0.000 0.335 108 Y C -1.259 174.660 175.900 0.032 0.000 1.093 108 Y CA -1.793 56.321 58.100 0.024 0.000 1.134 108 Y CB 3.872 42.347 38.460 0.024 0.000 1.253 108 Y HN 0.525 8.899 8.280 0.156 0.000 0.478 109 A N -0.316 122.608 122.820 0.173 0.000 2.317 109 A HA 0.711 nan 4.320 nan 0.000 0.327 109 A C -2.482 175.210 177.584 0.180 0.000 1.178 109 A CA -1.930 50.180 52.037 0.122 0.000 0.817 109 A CB 1.807 20.872 19.000 0.108 0.000 1.189 109 A HN 0.869 9.039 8.150 0.210 0.106 0.489 110 Y N 0.013 120.365 120.300 0.086 0.000 2.429 110 Y HA 1.000 nan 4.550 nan 0.000 0.342 110 Y C -2.514 173.458 175.900 0.120 0.000 1.004 110 Y CA -3.265 54.686 58.100 -0.249 0.000 1.075 110 Y CB 1.866 40.022 38.460 -0.506 0.000 1.214 110 Y HN -0.056 8.061 8.280 -0.272 0.000 0.455 111 F N -3.455 116.559 119.950 0.107 0.000 2.773 111 F HA 0.442 nan 4.527 nan 0.000 0.314 111 F C -2.656 173.442 175.800 0.497 0.000 1.160 111 F CA -2.417 55.864 58.000 0.467 0.000 0.920 111 F CB 2.325 41.501 39.000 0.292 0.000 1.323 111 F HN 0.298 8.242 8.300 -0.593 0.000 0.457 112 C N 1.040 120.833 119.300 0.822 0.000 2.307 112 C HA 0.498 nan 4.460 nan 0.000 0.340 112 C C 0.324 175.677 174.990 0.604 0.000 1.275 112 C CA -2.170 57.188 59.018 0.567 0.000 1.811 112 C CB 0.628 28.698 27.740 0.550 0.000 2.372 112 C HN 0.163 9.154 8.230 1.268 0.000 0.531 113 S N 6.752 122.696 115.700 0.408 0.000 2.575 113 S HA -0.036 nan 4.470 nan 0.000 0.215 113 S C -0.108 174.586 174.600 0.157 0.000 0.966 113 S CA -0.337 58.089 58.200 0.376 0.000 0.911 113 S CB 0.320 63.669 63.200 0.249 0.000 0.780 113 S HN 0.233 9.013 8.310 0.282 -0.300 0.514 114 F N 5.758 125.662 119.950 -0.076 0.000 2.608 114 F HA -0.054 nan 4.527 nan 0.000 0.380 114 F C -2.182 173.321 175.800 -0.495 0.000 1.083 114 F CA -0.874 56.776 58.000 -0.583 0.000 1.266 114 F CB 0.835 39.488 39.000 -0.578 0.000 1.076 114 F HN -1.016 7.431 8.300 0.365 0.072 0.574 115 P HA -0.200 nan 4.420 nan 0.000 0.257 115 P C -0.163 177.166 177.300 0.048 0.000 1.162 115 P CA 1.384 64.361 63.100 -0.205 0.000 0.762 115 P CB -0.302 31.193 31.700 -0.343 0.000 0.753 116 G N 3.899 112.713 108.800 0.024 0.000 2.396 116 G HA2 -0.461 nan 3.960 nan 0.000 0.242 116 G HA3 -0.461 nan 3.960 nan 0.000 0.242 116 G C 0.712 175.567 174.900 -0.074 0.000 1.069 116 G CA 1.194 46.221 45.100 -0.122 0.000 0.633 116 G HN 0.449 8.806 8.290 0.112 0.000 0.517 117 H N 2.289 121.377 119.070 0.030 0.000 2.353 117 H HA -0.265 nan 4.556 nan 0.000 0.300 117 H C 2.392 177.634 175.328 -0.144 0.000 1.090 117 H CA 2.145 58.241 56.048 0.080 0.000 1.327 117 H CB 0.008 29.959 29.762 0.315 0.000 1.383 117 H HN -0.274 8.154 8.280 0.389 0.085 0.508 118 W N -2.460 118.852 121.300 0.021 0.000 2.325 118 W HA -0.386 nan 4.660 nan 0.000 0.299 118 W C 0.178 176.468 176.519 -0.380 0.000 1.215 118 W CA 2.152 59.377 57.345 -0.199 0.000 1.244 118 W CB -1.520 27.918 29.460 -0.037 0.000 1.140 118 W HN -0.439 8.038 8.180 0.496 0.000 0.523 119 A N -0.778 121.500 122.820 -0.904 0.000 2.167 119 A HA -0.149 nan 4.320 nan 0.000 0.214 119 A C 1.649 178.974 177.584 -0.431 0.000 1.151 119 A CA 1.880 53.468 52.037 -0.749 0.000 0.735 119 A CB -0.736 17.613 19.000 -1.085 0.000 0.802 119 A HN -0.546 6.733 8.150 -1.452 0.000 0.467 120 M N -4.159 115.202 119.600 -0.399 0.000 2.349 120 M HA -0.098 nan 4.480 nan 0.000 0.266 120 M C -0.027 176.226 176.300 -0.077 0.000 1.076 120 M CA 0.778 55.958 55.300 -0.201 0.000 1.126 120 M CB 0.299 32.833 32.600 -0.111 0.000 1.392 120 M HN -0.506 7.316 8.290 -0.488 0.174 0.440 121 H N -4.197 114.864 119.070 -0.015 0.000 2.865 121 H HA 0.306 nan 4.556 nan 0.000 0.372 121 H C -2.309 173.047 175.328 0.046 0.000 1.173 121 H CA -1.574 54.490 56.048 0.028 0.000 1.147 121 H CB 2.229 32.028 29.762 0.062 0.000 1.805 121 H HN -0.787 7.132 8.280 -0.525 0.046 0.553 122 K N 0.592 121.095 120.400 0.173 0.000 2.371 122 K HA 0.277 nan 4.320 nan 0.000 0.251 122 K C -1.601 174.992 176.600 -0.012 0.000 0.934 122 K CA -0.876 55.451 56.287 0.068 0.000 0.798 122 K CB 2.249 34.756 32.500 0.011 0.000 1.204 122 K HN 0.197 8.552 8.250 0.175 0.000 0.427 123 G N 2.173 110.819 108.800 -0.257 0.000 2.731 123 G HA2 0.282 nan 3.960 nan 0.000 0.298 123 G HA3 0.282 nan 3.960 nan 0.000 0.298 123 G C -1.937 172.598 174.900 -0.608 0.000 1.424 123 G CA 0.118 44.778 45.100 -0.734 0.000 1.029 123 G HN -0.071 8.093 8.290 -0.210 0.000 0.518 124 T N 5.272 119.700 114.554 -0.211 0.000 2.829 124 T HA 0.645 nan 4.350 nan 0.000 0.280 124 T C -1.954 172.919 174.700 0.288 0.000 0.999 124 T CA -0.305 61.816 62.100 0.036 0.000 0.983 124 T CB 2.184 71.077 68.868 0.041 0.000 0.968 124 T HN 0.130 8.325 8.240 -0.076 0.000 0.446 125 L N 5.477 126.907 121.223 0.344 0.000 2.346 125 L HA 0.871 nan 4.340 nan 0.000 0.276 125 L C -2.590 174.453 176.870 0.288 0.000 1.006 125 L CA -1.209 53.839 54.840 0.346 0.000 0.817 125 L CB 2.841 45.135 42.059 0.393 0.000 1.272 125 L HN 0.410 8.812 8.230 0.288 0.000 0.421 126 K N 2.869 123.383 120.400 0.190 0.000 2.482 126 K HA 0.680 nan 4.320 nan 0.000 0.257 126 K C -2.246 174.410 176.600 0.092 0.000 0.969 126 K CA -1.777 54.613 56.287 0.173 0.000 0.842 126 K CB 4.511 37.074 32.500 0.105 0.000 1.359 126 K HN 0.178 8.506 8.250 0.131 0.000 0.441 127 L N 0.684 121.966 121.223 0.099 0.000 2.307 127 L HA 0.384 nan 4.340 nan 0.000 0.282 127 L C -0.565 176.325 176.870 0.034 0.000 1.051 127 L CA -1.868 52.994 54.840 0.037 0.000 0.804 127 L CB 1.811 43.907 42.059 0.062 0.000 1.197 127 L HN 0.526 8.848 8.230 0.154 0.000 0.431 128 S N 7.026 122.735 115.700 0.014 0.000 4.039 128 S HA -0.457 nan 4.470 nan 0.000 0.484 128 S C -1.386 173.230 174.600 0.026 0.000 1.094 128 S CA 1.944 60.156 58.200 0.020 0.000 0.867 128 S CB 0.254 63.465 63.200 0.017 0.000 0.695 128 S HN 0.200 8.507 8.310 -0.004 0.000 0.468 129 N N 0.000 118.716 118.700 0.027 0.000 1.763 129 N HA 0.000 nan 4.740 nan 0.000 0.220 129 N CA 0.000 53.065 53.050 0.025 0.000 0.885 129 N CB 0.000 38.503 38.487 0.026 0.000 1.341 129 N HN 0.000 8.397 8.380 0.028 0.000 0.667