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 3i8f_1_V DATA FIRST_RESID 1 DATA SEQUENCE MEYRLKAYYR EGEKPSALRR AGKLPGVMYN RHLNRKVYVD LVEFDKVFRQ DATA SEQUENCE ASIHHVIVLE LPDGQSLPTL VRQVNLDKRR RRPEHVDFFV LSDEPVEMYV DATA SEQUENCE PLRFVGTPAG VRAGGVLQEI HRDILVKVSP RNIPEFIEVD VSGLEIGDSL DATA SEQUENCE HASDLKLPPG VELAVSPEET IAAVVPPEDV EKLAEEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.083 176.300 -0.362 0.000 1.140 1 M CA 0.000 55.135 55.300 -0.275 0.000 0.988 1 M CB 0.000 32.416 32.600 -0.307 0.000 1.302 2 E N 2.379 122.349 120.200 -0.383 0.000 3.466 2 E HA 0.681 5.031 4.350 0.000 0.000 0.265 2 E C -1.483 174.714 176.600 -0.671 0.000 1.291 2 E CA -0.478 55.732 56.400 -0.316 0.000 1.226 2 E CB 0.826 30.436 29.700 -0.150 0.000 1.404 2 E HN 0.541 nan 8.360 nan 0.000 0.697 3 Y N -1.100 119.196 120.300 -0.007 0.000 2.313 3 Y HA 0.318 4.868 4.550 0.000 0.000 0.320 3 Y C -0.782 175.102 175.900 -0.026 0.000 1.171 3 Y CA -1.192 56.900 58.100 -0.012 0.000 1.093 3 Y CB 1.636 40.093 38.460 -0.005 0.000 1.224 3 Y HN 0.200 nan 8.280 nan 0.000 0.421 4 R N 3.827 124.388 120.500 0.102 0.000 2.404 4 R HA 0.543 4.883 4.340 0.000 0.000 0.291 4 R C -0.923 175.408 176.300 0.052 0.000 1.025 4 R CA -0.765 55.362 56.100 0.046 0.000 0.991 4 R CB 1.832 32.145 30.300 0.022 0.000 1.053 4 R HN 0.701 nan 8.270 nan 0.000 0.479 5 L N 3.791 125.018 121.223 0.007 0.000 2.409 5 L HA 0.139 4.479 4.340 0.000 0.000 0.262 5 L C 0.140 176.990 176.870 -0.032 0.000 1.346 5 L CA -0.045 54.796 54.840 0.001 0.000 0.848 5 L CB 0.147 42.200 42.059 -0.009 0.000 1.006 5 L HN 0.690 nan 8.230 nan 0.000 0.505 6 K N 2.450 122.860 120.400 0.016 0.000 2.211 6 K HA -0.236 4.084 4.320 0.000 0.000 0.101 6 K C 0.529 177.106 176.600 -0.038 0.000 1.073 6 K CA 2.090 58.419 56.287 0.070 0.000 0.606 6 K CB -0.617 31.958 32.500 0.125 0.000 0.470 6 K HN 1.246 nan 8.250 nan 0.000 1.032 7 A N -0.680 121.983 122.820 -0.261 0.000 2.435 7 A HA -0.021 4.299 4.320 0.000 0.000 0.686 7 A C -1.076 176.447 177.584 -0.102 0.000 0.138 7 A CA 0.054 51.874 52.037 -0.361 0.000 0.025 7 A CB -1.929 16.947 19.000 -0.206 0.000 3.974 7 A HN 0.454 nan 8.150 nan 0.000 0.548 8 Y N 1.588 121.581 120.300 -0.511 0.000 2.429 8 Y HA 0.600 5.150 4.550 0.000 0.000 0.342 8 Y C 0.995 176.861 175.900 -0.056 0.000 1.004 8 Y CA -1.321 56.551 58.100 -0.380 0.000 1.075 8 Y CB 1.243 39.410 38.460 -0.490 0.000 1.214 8 Y HN 0.676 nan 8.280 nan 0.000 0.455 9 Y N 2.086 122.460 120.300 0.124 0.000 2.641 9 Y HA 0.076 4.626 4.550 0.000 0.000 0.351 9 Y C 0.720 176.763 175.900 0.240 0.000 1.269 9 Y CA -0.169 58.016 58.100 0.141 0.000 1.485 9 Y CB 0.537 39.062 38.460 0.108 0.000 1.364 9 Y HN 0.423 nan 8.280 nan 0.000 0.651 10 R N 1.365 122.073 120.500 0.347 0.000 2.594 10 R HA 0.135 4.475 4.340 0.000 0.000 0.265 10 R C -0.897 175.493 176.300 0.151 0.000 1.070 10 R CA -0.361 55.900 56.100 0.268 0.000 0.909 10 R CB 2.135 32.609 30.300 0.289 0.000 1.243 10 R HN 0.798 nan 8.270 nan 0.000 0.455 11 E N 2.189 122.460 120.200 0.118 0.000 4.168 11 E HA 0.417 4.767 4.350 0.000 0.000 0.270 11 E C 0.711 177.345 176.600 0.057 0.000 0.941 11 E CA 0.714 57.159 56.400 0.075 0.000 1.248 11 E CB -0.451 29.289 29.700 0.068 0.000 2.362 11 E HN 0.630 nan 8.360 nan 0.000 0.486 12 G N -0.011 108.815 108.800 0.043 0.000 2.355 12 G HA2 0.105 4.065 3.960 0.000 0.000 0.175 12 G HA3 0.105 4.065 3.960 0.000 0.000 0.175 12 G C -0.915 173.997 174.900 0.020 0.000 1.624 12 G CA 0.803 45.919 45.100 0.028 0.000 1.021 12 G HN 0.590 nan 8.290 nan 0.000 0.465 13 E N -0.962 119.243 120.200 0.008 0.000 7.490 13 E HA -0.121 4.229 4.350 0.000 0.000 0.427 13 E C -0.809 175.780 176.600 -0.018 0.000 0.456 13 E CA 0.015 56.409 56.400 -0.009 0.000 0.812 13 E CB -0.465 29.225 29.700 -0.017 0.000 0.952 13 E HN 0.344 nan 8.360 nan 0.000 0.270 14 K N 3.110 123.497 120.400 -0.022 0.000 2.448 14 K HA 0.090 4.410 4.320 0.000 0.000 0.278 14 K C -1.827 174.752 176.600 -0.035 0.000 1.009 14 K CA -1.743 54.530 56.287 -0.023 0.000 0.995 14 K CB 0.156 32.643 32.500 -0.022 0.000 0.917 14 K HN 0.209 nan 8.250 nan 0.000 0.481 15 P HA -0.169 nan 4.420 nan 0.000 0.216 15 P C 1.247 178.524 177.300 -0.039 0.000 1.153 15 P CA 1.476 64.561 63.100 -0.025 0.000 0.848 15 P CB 0.137 31.836 31.700 -0.001 0.000 0.787 16 S N -1.019 114.661 115.700 -0.033 0.000 2.469 16 S HA -0.067 4.403 4.470 0.000 0.000 0.238 16 S C 1.909 176.484 174.600 -0.041 0.000 0.998 16 S CA 1.000 59.180 58.200 -0.034 0.000 0.957 16 S CB -1.155 62.029 63.200 -0.027 0.000 0.764 16 S HN 0.090 nan 8.310 nan 0.000 0.514 17 A N 2.076 124.866 122.820 -0.049 0.000 1.832 17 A HA 0.232 4.552 4.320 0.000 0.000 0.214 17 A C 2.089 179.624 177.584 -0.081 0.000 1.204 17 A CA 1.248 53.252 52.037 -0.056 0.000 0.606 17 A CB -0.875 18.091 19.000 -0.057 0.000 0.849 17 A HN 0.464 nan 8.150 nan 0.000 0.445 18 L N -0.528 120.623 121.223 -0.120 0.000 2.201 18 L HA 0.001 4.341 4.340 0.000 0.000 0.212 18 L C 2.449 179.247 176.870 -0.119 0.000 1.105 18 L CA 1.544 56.276 54.840 -0.181 0.000 0.775 18 L CB -0.761 41.111 42.059 -0.310 0.000 0.913 18 L HN 0.314 nan 8.230 nan 0.000 0.440 19 R N -0.290 120.160 120.500 -0.083 0.000 2.075 19 R HA -0.054 4.286 4.340 0.000 0.000 0.232 19 R C 2.379 178.651 176.300 -0.047 0.000 1.126 19 R CA 1.231 57.295 56.100 -0.061 0.000 0.963 19 R CB -0.096 30.175 30.300 -0.049 0.000 0.858 19 R HN 0.235 nan 8.270 nan 0.000 0.435 20 R N -0.754 119.721 120.500 -0.043 0.000 2.148 20 R HA 0.059 4.399 4.340 0.000 0.000 0.223 20 R C 1.080 177.365 176.300 -0.025 0.000 1.088 20 R CA 1.013 57.096 56.100 -0.030 0.000 0.985 20 R CB 0.047 30.331 30.300 -0.026 0.000 0.880 20 R HN 0.104 nan 8.270 nan 0.000 0.451 21 A N 0.716 123.513 122.820 -0.038 0.000 2.503 21 A HA 0.304 4.624 4.320 0.000 0.000 0.263 21 A C 1.207 178.785 177.584 -0.010 0.000 1.360 21 A CA 0.369 52.390 52.037 -0.026 0.000 0.969 21 A CB -0.557 18.414 19.000 -0.049 0.000 1.000 21 A HN 0.406 nan 8.150 nan 0.000 0.530 22 G N -0.017 108.778 108.800 -0.008 0.000 2.219 22 G HA2 -0.298 3.662 3.960 0.000 0.000 0.271 22 G HA3 -0.298 3.662 3.960 0.000 0.000 0.271 22 G C 0.252 175.161 174.900 0.015 0.000 0.991 22 G CA 0.862 45.967 45.100 0.008 0.000 0.685 22 G HN 0.447 nan 8.290 nan 0.000 0.531 23 K N 0.329 120.724 120.400 -0.009 0.000 2.300 23 K HA 0.379 4.699 4.320 0.000 0.000 0.264 23 K C 0.291 176.877 176.600 -0.024 0.000 1.083 23 K CA -1.079 55.220 56.287 0.020 0.000 0.958 23 K CB 1.258 33.725 32.500 -0.055 0.000 1.318 23 K HN 0.339 nan 8.250 nan 0.000 0.448 24 L N 4.591 125.792 121.223 -0.037 0.000 2.597 24 L HA 0.166 4.506 4.340 0.000 0.000 0.271 24 L C -2.470 174.329 176.870 -0.118 0.000 1.157 24 L CA -0.948 53.812 54.840 -0.133 0.000 0.928 24 L CB -0.129 41.763 42.059 -0.278 0.000 1.216 24 L HN 0.264 nan 8.230 nan 0.000 0.481 25 P HA 0.493 nan 4.420 nan 0.000 0.271 25 P C -0.201 176.886 177.300 -0.355 0.000 1.233 25 P CA -0.172 62.877 63.100 -0.085 0.000 0.789 25 P CB 0.856 32.559 31.700 0.006 0.000 0.951 26 G N -1.506 107.074 108.800 -0.367 0.000 2.489 26 G HA2 0.496 4.456 3.960 0.000 0.000 0.305 26 G HA3 0.496 4.456 3.960 0.000 0.000 0.305 26 G C -2.035 172.728 174.900 -0.228 0.000 1.311 26 G CA -0.339 44.353 45.100 -0.680 0.000 0.813 26 G HN 0.568 nan 8.290 nan 0.000 0.480 27 V N -0.126 119.709 119.914 -0.132 0.000 2.969 27 V HA 0.776 4.896 4.120 0.000 0.000 0.304 27 V C -1.075 175.002 176.094 -0.028 0.000 1.192 27 V CA -0.811 61.512 62.300 0.039 0.000 0.962 27 V CB 1.931 33.860 31.823 0.176 0.000 1.045 27 V HN 0.822 nan 8.190 nan 0.000 0.428 28 M N 7.527 127.147 119.600 0.033 0.000 2.227 28 M HA 0.667 5.147 4.480 0.000 0.000 0.335 28 M C -1.368 174.971 176.300 0.066 0.000 1.053 28 M CA -0.555 54.753 55.300 0.013 0.000 0.973 28 M CB 1.727 34.388 32.600 0.101 0.000 1.623 28 M HN 0.812 nan 8.290 nan 0.000 0.434 29 Y N 0.933 121.361 120.300 0.213 0.000 2.670 29 Y HA 0.819 5.369 4.550 0.000 0.000 0.334 29 Y C -1.258 174.831 175.900 0.315 0.000 1.185 29 Y CA -2.027 56.178 58.100 0.176 0.000 1.053 29 Y CB 1.171 39.673 38.460 0.070 0.000 1.298 29 Y HN 0.788 nan 8.280 nan 0.000 0.459 30 N N -0.069 118.962 118.700 0.551 0.000 4.107 30 N HA 0.092 4.832 4.740 0.000 0.000 0.213 30 N C -0.104 175.522 175.510 0.193 0.000 1.216 30 N CA -0.561 52.841 53.050 0.587 0.000 0.925 30 N CB 1.414 40.261 38.487 0.600 0.000 1.541 30 N HN 0.941 nan 8.380 nan 0.000 0.524 31 R N -0.234 120.282 120.500 0.027 0.000 2.338 31 R HA -0.269 4.071 4.340 0.000 0.000 0.272 31 R C 0.547 176.640 176.300 -0.344 0.000 1.180 31 R CA 2.470 58.420 56.100 -0.251 0.000 1.020 31 R CB -0.325 29.725 30.300 -0.415 0.000 0.885 31 R HN 0.643 nan 8.270 nan 0.000 0.488 32 H N -1.677 117.463 119.070 0.118 0.000 2.338 32 H HA 0.072 4.628 4.556 0.000 0.000 0.291 32 H C 0.726 176.107 175.328 0.088 0.000 0.989 32 H CA 0.034 56.133 56.048 0.086 0.000 1.281 32 H CB -0.555 29.253 29.762 0.077 0.000 1.484 32 H HN 0.108 nan 8.280 nan 0.000 0.576 33 L N 1.619 122.993 121.223 0.252 0.000 2.479 33 L HA 0.305 4.645 4.340 0.000 0.000 0.249 33 L C 0.148 177.126 176.870 0.179 0.000 1.178 33 L CA -0.053 54.896 54.840 0.182 0.000 0.811 33 L CB 0.719 42.884 42.059 0.176 0.000 1.187 33 L HN 0.340 nan 8.230 nan 0.000 0.480 34 N N 1.579 120.364 118.700 0.142 0.000 4.193 34 N HA 0.121 4.861 4.740 0.000 0.000 0.161 34 N C -1.717 173.843 175.510 0.084 0.000 1.406 34 N CA -0.382 52.764 53.050 0.160 0.000 0.884 34 N CB 0.375 38.948 38.487 0.143 0.000 1.738 34 N HN 0.737 nan 8.380 nan 0.000 0.780 35 R N 1.616 122.148 120.500 0.053 0.000 2.686 35 R HA 0.413 4.753 4.340 0.000 0.000 0.283 35 R C -0.324 175.983 176.300 0.012 0.000 0.978 35 R CA -0.845 55.239 56.100 -0.025 0.000 0.897 35 R CB 2.209 32.396 30.300 -0.188 0.000 1.192 35 R HN 0.191 nan 8.270 nan 0.000 0.457 36 K N 1.833 122.248 120.400 0.025 0.000 2.451 36 K HA 0.099 4.419 4.320 0.000 0.000 0.280 36 K C 0.526 177.189 176.600 0.105 0.000 1.020 36 K CA -0.073 56.263 56.287 0.082 0.000 1.008 36 K CB 0.513 33.067 32.500 0.090 0.000 0.917 36 K HN 0.394 nan 8.250 nan 0.000 0.478 37 V N 0.781 120.778 119.914 0.138 0.000 4.114 37 V HA 0.724 4.844 4.120 0.000 0.000 0.293 37 V C -1.322 174.915 176.094 0.238 0.000 1.371 37 V CA -0.754 61.654 62.300 0.181 0.000 0.929 37 V CB 1.215 33.130 31.823 0.154 0.000 1.281 37 V HN 0.879 nan 8.190 nan 0.000 0.468 38 Y N -0.380 119.933 120.300 0.022 0.000 2.267 38 Y HA 0.593 5.143 4.550 0.000 0.000 0.323 38 Y C -1.475 174.326 175.900 -0.165 0.000 1.398 38 Y CA -0.777 57.283 58.100 -0.068 0.000 1.410 38 Y CB -0.194 38.235 38.460 -0.052 0.000 1.276 38 Y HN 1.503 nan 8.280 nan 0.000 0.437 39 V N 0.769 120.656 119.914 -0.045 0.000 3.019 39 V HA 0.649 4.769 4.120 0.000 0.000 0.317 39 V C -0.376 175.699 176.094 -0.031 0.000 1.094 39 V CA -0.478 61.707 62.300 -0.191 0.000 1.000 39 V CB 2.046 33.910 31.823 0.069 0.000 1.060 39 V HN 1.007 nan 8.190 nan 0.000 0.443 40 D N 1.594 121.953 120.400 -0.068 0.000 2.339 40 D HA 0.098 4.738 4.640 0.000 0.000 0.256 40 D C 1.035 177.395 176.300 0.100 0.000 1.214 40 D CA 0.008 54.036 54.000 0.046 0.000 0.877 40 D CB 1.514 42.346 40.800 0.054 0.000 1.111 40 D HN 0.782 nan 8.370 nan 0.000 0.478 41 L N 4.602 125.869 121.223 0.073 0.000 1.957 41 L HA -0.324 4.016 4.340 0.000 0.000 0.228 41 L C 2.232 179.189 176.870 0.145 0.000 1.086 41 L CA 1.767 56.652 54.840 0.075 0.000 0.796 41 L CB -0.455 41.619 42.059 0.025 0.000 0.900 41 L HN 0.385 nan 8.230 nan 0.000 0.439 42 V N 0.272 120.248 119.914 0.104 0.000 2.233 42 V HA -0.432 3.688 4.120 0.000 0.000 0.256 42 V C 2.587 178.757 176.094 0.126 0.000 1.069 42 V CA 2.481 64.842 62.300 0.102 0.000 1.054 42 V CB -0.935 30.936 31.823 0.079 0.000 0.664 42 V HN 0.571 nan 8.190 nan 0.000 0.453 43 E N -0.606 119.669 120.200 0.125 0.000 2.013 43 E HA -0.283 4.067 4.350 0.000 0.000 0.202 43 E C 2.037 178.733 176.600 0.159 0.000 1.018 43 E CA 2.020 58.494 56.400 0.123 0.000 0.834 43 E CB -0.646 29.119 29.700 0.107 0.000 0.770 43 E HN 0.609 nan 8.360 nan 0.000 0.459 44 F N 2.753 122.740 119.950 0.061 0.000 2.085 44 F HA -0.318 4.209 4.527 0.000 0.000 0.299 44 F C 2.108 177.981 175.800 0.122 0.000 1.096 44 F CA 2.275 60.335 58.000 0.100 0.000 1.227 44 F CB -0.320 38.731 39.000 0.085 0.000 0.983 44 F HN 0.048 nan 8.300 nan 0.000 0.482 45 D N 0.448 121.060 120.400 0.354 0.000 2.156 45 D HA -0.261 4.379 4.640 0.000 0.000 0.190 45 D C 2.144 178.503 176.300 0.098 0.000 0.998 45 D CA 2.264 56.411 54.000 0.245 0.000 0.842 45 D CB -0.296 40.619 40.800 0.191 0.000 0.974 45 D HN 0.373 nan 8.370 nan 0.000 0.447 46 K N -0.022 120.425 120.400 0.078 0.000 2.077 46 K HA -0.188 4.132 4.320 0.000 0.000 0.213 46 K C 2.290 178.883 176.600 -0.012 0.000 1.051 46 K CA 1.540 57.853 56.287 0.044 0.000 0.929 46 K CB -0.324 32.209 32.500 0.056 0.000 0.715 46 K HN 0.130 nan 8.250 nan 0.000 0.451 47 V N 0.828 120.710 119.914 -0.053 0.000 2.237 47 V HA -0.241 3.879 4.120 0.000 0.000 0.245 47 V C 2.018 177.905 176.094 -0.344 0.000 1.046 47 V CA 1.899 64.103 62.300 -0.160 0.000 1.007 47 V CB -0.546 31.191 31.823 -0.144 0.000 0.638 47 V HN 0.228 nan 8.190 nan 0.000 0.445 48 F N 0.885 120.504 119.950 -0.553 0.000 2.234 48 F HA -0.108 4.419 4.527 0.000 0.000 0.299 48 F C 2.604 178.241 175.800 -0.271 0.000 1.087 48 F CA 1.307 58.983 58.000 -0.540 0.000 1.340 48 F CB -0.217 38.289 39.000 -0.823 0.000 1.031 48 F HN -0.064 nan 8.300 nan 0.000 0.500 49 R N 0.279 120.749 120.500 -0.051 0.000 2.103 49 R HA -0.183 4.157 4.340 0.000 0.000 0.242 49 R C 2.063 178.270 176.300 -0.155 0.000 1.142 49 R CA 1.624 57.704 56.100 -0.032 0.000 0.960 49 R CB -0.886 29.429 30.300 0.025 0.000 0.858 49 R HN 0.433 nan 8.270 nan 0.000 0.439 50 Q N -0.464 119.211 119.800 -0.208 0.000 2.089 50 Q HA 0.110 4.450 4.340 0.000 0.000 0.195 50 Q C 2.139 177.978 176.000 -0.267 0.000 0.963 50 Q CA 1.200 56.904 55.803 -0.165 0.000 0.834 50 Q CB -0.451 28.243 28.738 -0.074 0.000 0.906 50 Q HN 0.243 nan 8.270 nan 0.000 0.452 51 A N 1.414 123.849 122.820 -0.641 0.000 1.824 51 A HA -0.096 4.224 4.320 0.000 0.000 0.215 51 A C 1.193 178.463 177.584 -0.525 0.000 1.209 51 A CA 1.697 53.377 52.037 -0.595 0.000 0.614 51 A CB -0.871 17.688 19.000 -0.734 0.000 0.852 51 A HN 0.414 nan 8.150 nan 0.000 0.447 52 S N -1.384 113.687 115.700 -1.048 0.000 3.477 52 S HA -0.124 4.346 4.470 0.000 0.000 0.426 52 S C 0.576 174.766 174.600 -0.683 0.000 0.874 52 S CA 1.211 58.688 58.200 -1.205 0.000 1.341 52 S CB -2.248 60.508 63.200 -0.741 0.000 0.917 52 S HN 2.159 nan 8.310 nan 0.000 0.607 53 I N -0.878 119.474 120.570 -0.364 0.000 3.342 53 I HA -0.340 3.830 4.170 0.000 0.000 0.283 53 I C 0.739 176.722 176.117 -0.223 0.000 0.751 53 I CA 2.388 63.595 61.300 -0.155 0.000 1.597 53 I CB -2.153 35.824 38.000 -0.039 0.000 1.234 53 I HN 0.746 nan 8.210 nan 0.000 0.436 54 H N 0.216 119.137 119.070 -0.248 0.000 2.337 54 H HA 0.318 4.874 4.556 0.000 0.000 0.311 54 H C 0.661 175.743 175.328 -0.410 0.000 1.054 54 H CA 1.565 57.367 56.048 -0.410 0.000 1.385 54 H CB -0.020 29.262 29.762 -0.800 0.000 1.437 54 H HN 0.590 nan 8.280 nan 0.000 0.553 55 H N 0.196 119.383 119.070 0.195 0.000 2.529 55 H HA 0.281 4.837 4.556 0.000 0.000 0.348 55 H C 0.174 175.606 175.328 0.173 0.000 1.152 55 H CA -0.773 55.391 56.048 0.193 0.000 1.202 55 H CB 1.702 31.642 29.762 0.297 0.000 1.562 55 H HN -0.131 nan 8.280 nan 0.000 0.515 56 V N 2.840 122.914 119.914 0.267 0.000 3.096 56 V HA -0.012 4.108 4.120 0.000 0.000 0.306 56 V C 0.654 176.891 176.094 0.238 0.000 1.088 56 V CA 0.068 62.482 62.300 0.190 0.000 1.129 56 V CB 0.296 32.186 31.823 0.112 0.000 1.014 56 V HN 0.432 nan 8.190 nan 0.000 0.486 57 I N 1.904 122.571 120.570 0.162 0.000 2.910 57 I HA 0.413 4.583 4.170 0.000 0.000 0.310 57 I C 0.659 176.805 176.117 0.048 0.000 1.043 57 I CA 0.086 61.466 61.300 0.133 0.000 1.053 57 I CB 1.793 39.836 38.000 0.071 0.000 1.242 57 I HN 0.304 nan 8.210 nan 0.000 0.452 58 V N 1.770 121.694 119.914 0.017 0.000 2.908 58 V HA 0.172 4.292 4.120 0.000 0.000 0.240 58 V C 1.502 177.558 176.094 -0.063 0.000 1.117 58 V CA 0.331 62.621 62.300 -0.017 0.000 1.133 58 V CB -0.283 31.535 31.823 -0.008 0.000 0.857 58 V HN 0.791 nan 8.190 nan 0.000 0.478 59 L N -0.489 120.681 121.223 -0.089 0.000 4.596 59 L HA -0.527 3.813 4.340 0.000 0.000 0.380 59 L C 1.832 178.661 176.870 -0.069 0.000 0.745 59 L CA 1.989 56.745 54.840 -0.140 0.000 2.543 59 L CB -1.365 40.538 42.059 -0.259 0.000 0.940 59 L HN 0.716 nan 8.230 nan 0.000 0.663 60 E N -1.070 119.101 120.200 -0.048 0.000 4.807 60 E HA -0.360 3.990 4.350 0.000 0.000 0.171 60 E C 0.768 177.349 176.600 -0.032 0.000 1.266 60 E CA 1.915 58.296 56.400 -0.031 0.000 2.327 60 E CB -0.801 28.886 29.700 -0.023 0.000 1.829 60 E HN 0.505 nan 8.360 nan 0.000 0.414 61 L N -2.645 118.559 121.223 -0.031 0.000 8.116 61 L HA -0.155 4.185 4.340 0.000 0.000 0.056 61 L C -2.216 174.603 176.870 -0.085 0.000 1.281 61 L CA 0.576 55.392 54.840 -0.039 0.000 1.310 61 L CB -1.973 40.064 42.059 -0.036 0.000 3.010 61 L HN 0.504 nan 8.230 nan 0.000 1.243 62 P HA 0.133 nan 4.420 nan 0.000 0.297 62 P C -1.193 175.986 177.300 -0.202 0.000 1.136 62 P CA 0.736 63.701 63.100 -0.224 0.000 0.704 62 P CB 0.127 31.631 31.700 -0.327 0.000 1.779 63 D N 0.244 120.510 120.400 -0.223 0.000 2.916 63 D HA -0.162 4.478 4.640 0.000 0.000 0.209 63 D C 1.136 177.382 176.300 -0.090 0.000 1.255 63 D CA 1.675 55.583 54.000 -0.153 0.000 0.627 63 D CB -1.581 39.105 40.800 -0.191 0.000 0.959 63 D HN 0.743 nan 8.370 nan 0.000 0.393 64 G N -0.162 108.591 108.800 -0.078 0.000 2.366 64 G HA2 -0.467 3.493 3.960 0.000 0.000 0.263 64 G HA3 -0.467 3.493 3.960 0.000 0.000 0.263 64 G C 0.637 175.514 174.900 -0.038 0.000 0.986 64 G CA 0.987 46.057 45.100 -0.049 0.000 0.632 64 G HN 0.685 nan 8.290 nan 0.000 0.555 65 Q N 0.029 119.805 119.800 -0.041 0.000 2.861 65 Q HA 0.455 4.795 4.340 0.000 0.000 0.240 65 Q C 0.319 176.309 176.000 -0.017 0.000 1.162 65 Q CA 1.188 56.983 55.803 -0.014 0.000 1.078 65 Q CB 0.275 29.014 28.738 0.003 0.000 1.349 65 Q HN 0.570 nan 8.270 nan 0.000 0.595 66 S N -0.012 115.688 115.700 -0.001 0.000 2.484 66 S HA 0.322 4.792 4.470 0.000 0.000 0.330 66 S C -1.452 173.149 174.600 0.001 0.000 0.882 66 S CA -0.601 57.594 58.200 -0.008 0.000 0.851 66 S CB 0.309 63.501 63.200 -0.013 0.000 1.146 66 S HN 0.418 nan 8.310 nan 0.000 0.466 67 L N 5.344 126.566 121.223 -0.003 0.000 2.439 67 L HA 0.573 4.913 4.340 0.000 0.000 0.270 67 L C -2.402 174.462 176.870 -0.011 0.000 0.972 67 L CA -2.137 52.706 54.840 0.005 0.000 0.836 67 L CB 2.661 44.738 42.059 0.030 0.000 1.255 67 L HN 0.314 nan 8.230 nan 0.000 0.404 68 P HA 0.159 nan 4.420 nan 0.000 0.276 68 P C -1.049 176.249 177.300 -0.003 0.000 1.253 68 P CA -0.002 63.095 63.100 -0.005 0.000 0.766 68 P CB 0.875 32.570 31.700 -0.008 0.000 0.845 69 T N 1.318 115.884 114.554 0.020 0.000 2.933 69 T HA 0.502 4.852 4.350 0.000 0.000 0.305 69 T C -0.745 174.041 174.700 0.142 0.000 1.092 69 T CA -0.887 61.256 62.100 0.071 0.000 1.008 69 T CB 1.478 70.416 68.868 0.115 0.000 1.102 69 T HN 0.297 nan 8.240 nan 0.000 0.469 70 L N 3.649 124.970 121.223 0.163 0.000 2.294 70 L HA 0.577 4.917 4.340 0.000 0.000 0.283 70 L C 0.337 177.378 176.870 0.285 0.000 1.015 70 L CA -1.141 53.815 54.840 0.193 0.000 0.831 70 L CB 1.155 43.289 42.059 0.126 0.000 1.217 70 L HN 0.839 nan 8.230 nan 0.000 0.420 71 V N 5.906 126.022 119.914 0.336 0.000 2.726 71 V HA -0.138 3.982 4.120 0.000 0.000 0.304 71 V C 1.126 177.350 176.094 0.218 0.000 1.115 71 V CA 1.017 63.482 62.300 0.275 0.000 1.264 71 V CB 0.882 32.901 31.823 0.327 0.000 0.867 71 V HN 1.010 nan 8.190 nan 0.000 0.498 72 R N 3.431 124.028 120.500 0.161 0.000 2.373 72 R HA 0.354 4.694 4.340 0.000 0.000 0.221 72 R C 0.395 176.776 176.300 0.135 0.000 0.893 72 R CA 0.289 56.503 56.100 0.190 0.000 1.049 72 R CB 0.275 30.722 30.300 0.246 0.000 1.119 72 R HN 0.865 nan 8.270 nan 0.000 0.535 73 Q N 0.199 120.038 119.800 0.065 0.000 2.520 73 Q HA 0.180 4.520 4.340 0.000 0.000 0.237 73 Q C -2.012 173.961 176.000 -0.046 0.000 0.875 73 Q CA -0.427 55.398 55.803 0.038 0.000 1.028 73 Q CB 2.043 30.821 28.738 0.067 0.000 1.534 73 Q HN 0.008 nan 8.270 nan 0.000 0.471 74 V N 4.485 124.359 119.914 -0.066 0.000 2.313 74 V HA 0.340 4.460 4.120 0.000 0.000 0.278 74 V C -0.262 175.763 176.094 -0.115 0.000 1.017 74 V CA -0.505 61.693 62.300 -0.171 0.000 0.823 74 V CB 1.295 32.935 31.823 -0.306 0.000 1.010 74 V HN 0.691 nan 8.190 nan 0.000 0.443 75 N N 5.763 124.409 118.700 -0.090 0.000 2.415 75 N HA 0.423 5.163 4.740 0.000 0.000 0.246 75 N C -0.348 175.113 175.510 -0.081 0.000 1.078 75 N CA -0.397 52.616 53.050 -0.061 0.000 0.942 75 N CB 0.936 39.403 38.487 -0.034 0.000 1.140 75 N HN 0.659 nan 8.380 nan 0.000 0.501 76 L N -0.050 121.127 121.223 -0.076 0.000 2.360 76 L HA 0.607 4.947 4.340 0.000 0.000 0.271 76 L C 0.033 176.873 176.870 -0.051 0.000 1.057 76 L CA -1.091 53.705 54.840 -0.074 0.000 0.803 76 L CB 1.046 43.067 42.059 -0.064 0.000 1.207 76 L HN 0.298 nan 8.230 nan 0.000 0.445 77 D N 1.608 121.980 120.400 -0.047 0.000 2.389 77 D HA 0.125 4.765 4.640 0.000 0.000 0.247 77 D C 0.678 176.960 176.300 -0.028 0.000 1.128 77 D CA -0.319 53.659 54.000 -0.036 0.000 0.884 77 D CB 1.166 41.945 40.800 -0.035 0.000 1.194 77 D HN 0.522 nan 8.370 nan 0.000 0.441 78 K N 3.526 123.911 120.400 -0.025 0.000 1.968 78 K HA -0.201 4.119 4.320 0.000 0.000 0.222 78 K C 1.928 178.518 176.600 -0.017 0.000 1.043 78 K CA 0.980 57.255 56.287 -0.020 0.000 0.991 78 K CB -0.710 31.779 32.500 -0.019 0.000 0.744 78 K HN 0.542 nan 8.250 nan 0.000 0.445 79 R N 1.059 121.550 120.500 -0.016 0.000 2.179 79 R HA -0.217 4.123 4.340 0.000 0.000 0.238 79 R C 2.373 178.665 176.300 -0.012 0.000 1.119 79 R CA 2.370 58.462 56.100 -0.013 0.000 0.915 79 R CB -0.174 30.118 30.300 -0.014 0.000 0.870 79 R HN 0.227 nan 8.270 nan 0.000 0.432 80 R N 0.159 120.650 120.500 -0.014 0.000 2.276 80 R HA -0.023 4.317 4.340 0.000 0.000 0.203 80 R C 0.008 176.301 176.300 -0.011 0.000 1.017 80 R CA 0.717 56.809 56.100 -0.012 0.000 1.010 80 R CB -0.200 30.092 30.300 -0.014 0.000 0.900 80 R HN 0.383 nan 8.270 nan 0.000 0.469 81 R N 0.558 121.049 120.500 -0.014 0.000 2.992 81 R HA -0.212 4.128 4.340 0.000 0.000 0.263 81 R C -1.142 175.150 176.300 -0.014 0.000 0.902 81 R CA 0.639 56.731 56.100 -0.013 0.000 0.667 81 R CB -1.671 28.625 30.300 -0.006 0.000 1.504 81 R HN 0.191 nan 8.270 nan 0.000 0.489 82 R N 1.942 122.427 120.500 -0.026 0.000 2.626 82 R HA 0.574 4.914 4.340 0.000 0.000 0.274 82 R C -2.809 173.453 176.300 -0.063 0.000 1.031 82 R CA -2.288 53.792 56.100 -0.034 0.000 0.898 82 R CB 1.815 32.097 30.300 -0.029 0.000 1.222 82 R HN 0.233 nan 8.270 nan 0.000 0.455 83 P HA 0.078 nan 4.420 nan 0.000 0.268 83 P C -0.681 176.527 177.300 -0.153 0.000 1.205 83 P CA 0.260 63.262 63.100 -0.163 0.000 0.771 83 P CB 0.694 32.241 31.700 -0.256 0.000 0.858 84 E N 1.029 121.148 120.200 -0.136 0.000 2.606 84 E HA 0.082 4.432 4.350 0.000 0.000 0.224 84 E C -0.279 176.301 176.600 -0.034 0.000 0.930 84 E CA -0.120 56.229 56.400 -0.086 0.000 1.125 84 E CB 0.554 30.224 29.700 -0.050 0.000 1.123 84 E HN 0.441 nan 8.360 nan 0.000 0.522 85 H N 0.138 119.071 119.070 -0.227 0.000 3.163 85 H HA 0.230 4.786 4.556 0.000 0.000 0.298 85 H C -2.072 173.072 175.328 -0.307 0.000 1.187 85 H CA -0.344 55.567 56.048 -0.228 0.000 1.525 85 H CB 1.552 31.228 29.762 -0.142 0.000 2.172 85 H HN -0.011 nan 8.280 nan 0.000 0.397 86 V N 4.997 124.534 119.914 -0.629 0.000 2.555 86 V HA 0.248 4.368 4.120 0.000 0.000 0.302 86 V C -0.543 175.108 176.094 -0.739 0.000 1.038 86 V CA -0.663 61.243 62.300 -0.656 0.000 0.887 86 V CB 1.885 33.141 31.823 -0.945 0.000 0.991 86 V HN 0.783 nan 8.190 nan 0.000 0.434 87 D N 2.535 122.615 120.400 -0.533 0.000 2.408 87 D HA 0.602 5.242 4.640 0.000 0.000 0.243 87 D C -1.015 174.985 176.300 -0.501 0.000 1.075 87 D CA -0.405 53.317 54.000 -0.463 0.000 0.832 87 D CB 1.212 41.916 40.800 -0.160 0.000 1.162 87 D HN 0.227 nan 8.370 nan 0.000 0.515 88 F N 1.525 121.376 119.950 -0.165 0.000 2.408 88 F HA 0.323 4.850 4.527 0.000 0.000 0.344 88 F C 0.145 175.883 175.800 -0.103 0.000 1.112 88 F CA -1.315 56.658 58.000 -0.045 0.000 1.096 88 F CB 1.010 40.027 39.000 0.027 0.000 1.129 88 F HN 0.313 nan 8.300 nan 0.000 0.486 89 F N 3.422 123.395 119.950 0.040 0.000 2.410 89 F HA 0.494 5.021 4.527 0.000 0.000 0.348 89 F C -0.264 175.606 175.800 0.117 0.000 1.106 89 F CA -1.054 56.987 58.000 0.069 0.000 1.163 89 F CB 0.779 39.890 39.000 0.184 0.000 1.129 89 F HN 0.080 nan 8.300 nan 0.000 0.516 90 V N 7.523 127.663 119.914 0.378 0.000 2.439 90 V HA 0.008 4.128 4.120 0.000 0.000 0.271 90 V C 0.475 176.420 176.094 -0.248 0.000 1.040 90 V CA -0.455 61.888 62.300 0.072 0.000 1.002 90 V CB 0.527 32.456 31.823 0.176 0.000 1.000 90 V HN 0.510 nan 8.190 nan 0.000 0.477 91 L N 5.041 126.127 121.223 -0.229 0.000 2.452 91 L HA 0.527 4.867 4.340 0.000 0.000 0.267 91 L C 0.450 177.246 176.870 -0.123 0.000 1.188 91 L CA 0.735 55.419 54.840 -0.261 0.000 0.821 91 L CB 1.356 43.324 42.059 -0.152 0.000 1.102 91 L HN 0.956 nan 8.230 nan 0.000 0.470 92 S N -0.867 114.772 115.700 -0.102 0.000 2.558 92 S HA 0.187 4.657 4.470 0.000 0.000 0.277 92 S C -1.154 173.437 174.600 -0.015 0.000 1.143 92 S CA -1.212 56.974 58.200 -0.024 0.000 0.865 92 S CB 1.094 64.319 63.200 0.042 0.000 1.102 92 S HN 0.621 nan 8.310 nan 0.000 0.454 93 D N 1.313 121.711 120.400 -0.003 0.000 2.668 93 D HA 0.213 4.853 4.640 0.000 0.000 0.285 93 D C 0.246 176.555 176.300 0.016 0.000 1.492 93 D CA 0.899 54.900 54.000 0.001 0.000 1.237 93 D CB -0.450 40.352 40.800 0.003 0.000 1.153 93 D HN 0.630 nan 8.370 nan 0.000 0.571 94 E N 1.079 121.284 120.200 0.008 0.000 2.425 94 E HA 0.312 4.662 4.350 0.000 0.000 0.272 94 E C -2.610 173.998 176.600 0.014 0.000 1.061 94 E CA -1.844 54.570 56.400 0.023 0.000 0.877 94 E CB 1.056 30.782 29.700 0.043 0.000 1.590 94 E HN 0.143 nan 8.360 nan 0.000 0.462 95 P HA 0.282 nan 4.420 nan 0.000 0.333 95 P C -0.990 176.326 177.300 0.028 0.000 1.343 95 P CA -0.332 62.782 63.100 0.024 0.000 0.761 95 P CB 0.481 32.199 31.700 0.030 0.000 1.701 96 V N -1.656 118.281 119.914 0.039 0.000 2.635 96 V HA -0.022 4.098 4.120 0.000 0.000 0.239 96 V C -1.278 174.836 176.094 0.034 0.000 1.919 96 V CA -0.477 61.860 62.300 0.063 0.000 0.727 96 V CB 0.673 32.504 31.823 0.014 0.000 1.269 96 V HN 0.415 nan 8.190 nan 0.000 0.550 97 E N 5.289 125.511 120.200 0.037 0.000 2.301 97 E HA 0.856 5.206 4.350 0.000 0.000 0.275 97 E C -0.021 176.528 176.600 -0.085 0.000 1.030 97 E CA -0.188 56.182 56.400 -0.050 0.000 0.852 97 E CB 1.511 31.161 29.700 -0.083 0.000 1.060 97 E HN 0.713 nan 8.360 nan 0.000 0.401 98 M N -0.137 119.354 119.600 -0.181 0.000 2.732 98 M HA 0.471 4.951 4.480 0.000 0.000 0.272 98 M C -1.730 174.414 176.300 -0.261 0.000 1.203 98 M CA -0.895 54.295 55.300 -0.183 0.000 0.841 98 M CB 1.420 34.015 32.600 -0.009 0.000 1.685 98 M HN 0.269 nan 8.290 nan 0.000 0.492 99 Y N 1.088 121.423 120.300 0.058 0.000 2.434 99 Y HA 0.610 5.160 4.550 0.000 0.000 0.341 99 Y C -0.455 175.531 175.900 0.143 0.000 0.965 99 Y CA -0.756 57.390 58.100 0.075 0.000 1.205 99 Y CB 1.314 39.800 38.460 0.044 0.000 1.121 99 Y HN 0.457 nan 8.280 nan 0.000 0.507 100 V N 6.692 126.764 119.914 0.263 0.000 2.407 100 V HA 0.316 4.436 4.120 0.000 0.000 0.278 100 V C -1.977 174.268 176.094 0.251 0.000 1.037 100 V CA -2.371 60.081 62.300 0.254 0.000 0.900 100 V CB 1.360 33.286 31.823 0.173 0.000 0.983 100 V HN 0.559 nan 8.190 nan 0.000 0.459 101 P HA 0.092 nan 4.420 nan 0.000 0.266 101 P C -0.771 176.620 177.300 0.152 0.000 1.195 101 P CA 0.069 63.180 63.100 0.019 0.000 0.768 101 P CB 0.831 32.306 31.700 -0.375 0.000 0.838 102 L N 2.975 124.310 121.223 0.186 0.000 2.312 102 L HA 0.311 4.651 4.340 0.000 0.000 0.281 102 L C 1.968 178.996 176.870 0.263 0.000 1.070 102 L CA -0.695 54.312 54.840 0.278 0.000 0.805 102 L CB 1.028 43.359 42.059 0.453 0.000 1.174 102 L HN 0.365 nan 8.230 nan 0.000 0.434 103 R N 3.331 123.942 120.500 0.186 0.000 2.065 103 R HA 0.113 4.454 4.340 0.000 0.000 0.224 103 R C -0.265 176.205 176.300 0.283 0.000 1.161 103 R CA 0.700 56.809 56.100 0.016 0.000 0.923 103 R CB -0.278 29.941 30.300 -0.136 0.000 0.822 103 R HN 0.477 nan 8.270 nan 0.000 0.437 104 F N -2.898 117.020 119.950 -0.052 0.000 2.183 104 F HA -0.104 4.423 4.527 0.000 0.000 0.321 104 F C -0.197 175.572 175.800 -0.052 0.000 1.291 104 F CA 0.887 58.867 58.000 -0.033 0.000 0.923 104 F CB -0.747 38.232 39.000 -0.035 0.000 4.122 104 F HN 0.311 nan 8.300 nan 0.000 0.155 105 V N 0.141 120.141 119.914 0.144 0.000 3.087 105 V HA 0.724 4.844 4.120 0.000 0.000 0.268 105 V C -0.318 175.807 176.094 0.051 0.000 1.914 105 V CA 0.186 62.528 62.300 0.071 0.000 0.945 105 V CB 1.140 32.980 31.823 0.029 0.000 1.353 105 V HN 2.338 nan 8.190 nan 0.000 0.445 106 G N 0.488 109.308 108.800 0.034 0.000 3.826 106 G HA2 0.360 4.320 3.960 0.000 0.000 0.194 106 G HA3 0.360 4.320 3.960 0.000 0.000 0.194 106 G C 0.797 175.709 174.900 0.021 0.000 2.087 106 G CA 1.479 46.594 45.100 0.025 0.000 1.230 106 G HN 2.277 nan 8.290 nan 0.000 0.393 107 T N 0.240 114.809 114.554 0.025 0.000 7.497 107 T HA -0.142 4.208 4.350 0.000 0.000 0.296 107 T C -0.940 173.773 174.700 0.021 0.000 2.115 107 T CA 0.964 63.075 62.100 0.019 0.000 3.589 107 T CB -2.336 66.541 68.868 0.014 0.000 1.197 107 T HN 0.776 nan 8.240 nan 0.000 0.522 108 P HA 0.108 nan 4.420 nan 0.000 0.298 108 P C 0.548 177.860 177.300 0.020 0.000 1.956 108 P CA 2.118 65.230 63.100 0.019 0.000 1.748 108 P CB -0.300 31.411 31.700 0.018 0.000 0.302 109 A N -3.072 119.760 122.820 0.019 0.000 3.256 109 A HA 0.138 4.458 4.320 0.000 0.000 0.244 109 A C 1.258 178.851 177.584 0.014 0.000 1.350 109 A CA 1.213 53.262 52.037 0.019 0.000 0.831 109 A CB -2.199 16.815 19.000 0.024 0.000 1.046 109 A HN 1.215 nan 8.150 nan 0.000 0.602 110 G N -1.297 107.510 108.800 0.012 0.000 2.699 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.347 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.347 110 G C 1.382 176.288 174.900 0.009 0.000 1.225 110 G CA 1.539 46.645 45.100 0.010 0.000 0.973 110 G HN 2.136 nan 8.290 nan 0.000 0.551 111 V N 4.751 124.671 119.914 0.009 0.000 1.973 111 V HA 0.255 4.375 4.120 0.000 0.000 0.255 111 V C 2.355 178.454 176.094 0.008 0.000 1.605 111 V CA 1.140 63.444 62.300 0.007 0.000 1.542 111 V CB -0.649 31.178 31.823 0.006 0.000 1.504 111 V HN 0.794 nan 8.190 nan 0.000 0.505 112 R N 3.291 123.797 120.500 0.010 0.000 2.323 112 R HA -0.241 4.099 4.340 0.000 0.000 0.259 112 R C 1.020 177.325 176.300 0.008 0.000 1.104 112 R CA 1.923 58.029 56.100 0.011 0.000 0.961 112 R CB -1.678 28.628 30.300 0.011 0.000 0.929 112 R HN 0.833 nan 8.270 nan 0.000 0.457 113 A N 1.934 124.757 122.820 0.006 0.000 2.567 113 A HA 0.385 4.705 4.320 0.000 0.000 0.240 113 A C 1.317 178.904 177.584 0.004 0.000 1.053 113 A CA 0.885 52.925 52.037 0.004 0.000 0.755 113 A CB -0.404 18.598 19.000 0.003 0.000 0.978 113 A HN 0.944 nan 8.150 nan 0.000 0.507 114 G N 2.256 111.058 108.800 0.003 0.000 2.514 114 G HA2 0.151 4.111 3.960 0.000 0.000 0.265 114 G HA3 0.151 4.111 3.960 0.000 0.000 0.265 114 G C 1.201 176.103 174.900 0.004 0.000 1.150 114 G CA 0.460 45.561 45.100 0.003 0.000 0.959 114 G HN 2.505 nan 8.290 nan 0.000 0.556 115 G N 0.309 109.112 108.800 0.005 0.000 2.759 115 G HA2 0.311 4.271 3.960 0.000 0.000 0.325 115 G HA3 0.311 4.271 3.960 0.000 0.000 0.325 115 G C 0.671 175.576 174.900 0.010 0.000 0.312 115 G CA 0.890 45.994 45.100 0.007 0.000 1.249 115 G HN 1.570 nan 8.290 nan 0.000 0.331 116 V N 3.403 123.321 119.914 0.008 0.000 3.489 116 V HA 0.230 4.350 4.120 0.000 0.000 0.297 116 V C 1.680 177.786 176.094 0.020 0.000 1.071 116 V CA -1.149 61.158 62.300 0.011 0.000 1.074 116 V CB 0.818 32.643 31.823 0.003 0.000 1.188 116 V HN 0.486 nan 8.190 nan 0.000 0.458 117 L N 0.882 122.122 121.223 0.029 0.000 2.356 117 L HA 0.109 4.449 4.340 0.000 0.000 0.241 117 L C -0.030 176.866 176.870 0.044 0.000 1.242 117 L CA 0.877 55.751 54.840 0.057 0.000 0.820 117 L CB 0.209 42.303 42.059 0.058 0.000 1.124 117 L HN 0.723 nan 8.230 nan 0.000 0.584 118 Q N -0.459 119.387 119.800 0.076 0.000 2.418 118 Q HA 0.129 4.469 4.340 0.000 0.000 0.240 118 Q C -0.741 175.313 176.000 0.090 0.000 0.859 118 Q CA -0.347 55.483 55.803 0.045 0.000 0.916 118 Q CB 1.452 30.208 28.738 0.030 0.000 1.448 118 Q HN 0.612 nan 8.270 nan 0.000 0.439 119 E N 2.086 122.289 120.200 0.004 0.000 2.452 119 E HA 0.162 4.512 4.350 0.000 0.000 0.293 119 E C 0.145 176.743 176.600 -0.004 0.000 1.535 119 E CA -0.232 56.154 56.400 -0.023 0.000 1.816 119 E CB 0.033 29.632 29.700 -0.169 0.000 1.494 119 E HN 0.295 nan 8.360 nan 0.000 0.464 120 I N 3.755 124.335 120.570 0.017 0.000 2.593 120 I HA -0.006 4.164 4.170 0.000 0.000 0.304 120 I C -0.224 175.838 176.117 -0.093 0.000 1.176 120 I CA 0.518 61.727 61.300 -0.152 0.000 1.533 120 I CB -2.026 35.916 38.000 -0.097 0.000 1.492 120 I HN 0.467 nan 8.210 nan 0.000 0.704 121 H N 4.317 123.444 119.070 0.095 0.000 4.019 121 H HA -0.099 4.457 4.556 0.000 0.000 0.361 121 H C 0.836 176.269 175.328 0.174 0.000 0.961 121 H CA 0.108 56.223 56.048 0.112 0.000 1.100 121 H CB -0.458 29.374 29.762 0.117 0.000 1.332 121 H HN 0.646 nan 8.280 nan 0.000 0.364 122 R N 0.375 120.998 120.500 0.205 0.000 2.334 122 R HA 0.272 4.612 4.340 0.000 0.000 0.220 122 R C -0.318 176.110 176.300 0.213 0.000 0.917 122 R CA 0.320 56.515 56.100 0.159 0.000 1.073 122 R CB 0.611 30.901 30.300 -0.018 0.000 1.056 122 R HN 0.180 nan 8.270 nan 0.000 0.506 123 D N -0.339 120.210 120.400 0.249 0.000 2.614 123 D HA 0.481 5.121 4.640 0.000 0.000 0.264 123 D C -1.299 175.150 176.300 0.248 0.000 1.092 123 D CA -0.763 53.393 54.000 0.260 0.000 1.071 123 D CB 1.767 42.721 40.800 0.256 0.000 1.443 123 D HN -0.000 nan 8.370 nan 0.000 0.528 124 I N 1.337 122.063 120.570 0.259 0.000 2.686 124 I HA 0.207 4.377 4.170 0.000 0.000 0.280 124 I C -1.906 174.303 176.117 0.152 0.000 1.322 124 I CA -0.586 60.822 61.300 0.179 0.000 1.107 124 I CB 1.005 39.079 38.000 0.123 0.000 1.366 124 I HN 0.268 nan 8.210 nan 0.000 0.443 125 L N 8.986 130.286 121.223 0.128 0.000 2.543 125 L HA 0.580 4.920 4.340 0.000 0.000 0.285 125 L C -0.639 176.180 176.870 -0.086 0.000 1.236 125 L CA 0.725 55.459 54.840 -0.176 0.000 0.871 125 L CB 0.651 42.519 42.059 -0.318 0.000 1.121 125 L HN 0.585 nan 8.230 nan 0.000 0.501 126 V N 1.609 121.459 119.914 -0.106 0.000 3.077 126 V HA 0.515 4.635 4.120 0.000 0.000 0.299 126 V C -0.741 175.325 176.094 -0.047 0.000 1.276 126 V CA -1.216 61.056 62.300 -0.045 0.000 0.993 126 V CB 1.390 33.211 31.823 -0.003 0.000 1.076 126 V HN 0.884 nan 8.190 nan 0.000 0.434 127 K N 1.663 122.047 120.400 -0.027 0.000 2.172 127 K HA 0.881 5.201 4.320 0.000 0.000 0.276 127 K C -1.176 175.421 176.600 -0.005 0.000 1.013 127 K CA -0.452 55.826 56.287 -0.015 0.000 0.913 127 K CB 1.798 34.292 32.500 -0.009 0.000 1.055 127 K HN 1.020 nan 8.250 nan 0.000 0.461 128 V N 1.964 121.878 119.914 -0.001 0.000 3.300 128 V HA 0.333 4.453 4.120 0.000 0.000 0.289 128 V C -1.570 174.523 176.094 -0.001 0.000 1.533 128 V CA -0.591 61.710 62.300 0.000 0.000 1.059 128 V CB 2.301 34.125 31.823 0.002 0.000 1.161 128 V HN 1.009 nan 8.190 nan 0.000 0.462 129 S N 3.088 118.786 115.700 -0.003 0.000 2.617 129 S HA 0.610 5.080 4.470 0.000 0.000 0.283 129 S C -2.190 172.402 174.600 -0.014 0.000 1.189 129 S CA -1.096 57.099 58.200 -0.008 0.000 1.036 129 S CB 1.484 64.681 63.200 -0.004 0.000 1.014 129 S HN 0.642 nan 8.310 nan 0.000 0.522 130 P HA -0.091 nan 4.420 nan 0.000 0.222 130 P C 0.949 178.238 177.300 -0.018 0.000 1.142 130 P CA 0.975 64.058 63.100 -0.028 0.000 0.788 130 P CB 0.076 31.750 31.700 -0.043 0.000 0.767 131 R N 0.133 120.624 120.500 -0.015 0.000 2.065 131 R HA -0.046 4.294 4.340 0.000 0.000 0.224 131 R C 0.724 177.014 176.300 -0.016 0.000 1.161 131 R CA 1.322 57.413 56.100 -0.015 0.000 0.923 131 R CB -1.305 28.987 30.300 -0.013 0.000 0.822 131 R HN 0.303 nan 8.270 nan 0.000 0.437 132 N N 0.978 119.669 118.700 -0.015 0.000 2.469 132 N HA 0.248 4.988 4.740 0.000 0.000 0.239 132 N C -1.307 174.196 175.510 -0.012 0.000 1.053 132 N CA -0.124 52.915 53.050 -0.018 0.000 0.937 132 N CB 0.805 39.280 38.487 -0.019 0.000 1.163 132 N HN 0.056 nan 8.380 nan 0.000 0.509 133 I N 2.255 122.820 120.570 -0.009 0.000 2.668 133 I HA 0.274 4.444 4.170 0.000 0.000 0.276 133 I C -2.028 174.095 176.117 0.009 0.000 1.139 133 I CA -2.145 59.161 61.300 0.011 0.000 1.133 133 I CB 0.695 38.714 38.000 0.031 0.000 1.327 133 I HN 0.483 nan 8.210 nan 0.000 0.520 134 P HA -0.118 nan 4.420 nan 0.000 0.266 134 P C 0.481 177.767 177.300 -0.022 0.000 1.162 134 P CA 0.326 63.384 63.100 -0.070 0.000 0.758 134 P CB 0.666 32.336 31.700 -0.049 0.000 0.774 135 E N 2.353 122.460 120.200 -0.155 0.000 2.489 135 E HA 0.158 4.508 4.350 0.000 0.000 0.193 135 E C 0.255 176.980 176.600 0.207 0.000 1.057 135 E CA -0.231 56.171 56.400 0.003 0.000 0.866 135 E CB -0.370 29.211 29.700 -0.198 0.000 0.916 135 E HN 0.490 nan 8.360 nan 0.000 0.500 136 F N -1.651 118.373 119.950 0.123 0.000 3.457 136 F HA 0.429 4.956 4.527 0.000 0.000 0.325 136 F C -2.045 173.797 175.800 0.070 0.000 1.011 136 F CA -1.609 56.451 58.000 0.099 0.000 0.819 136 F CB 0.428 39.479 39.000 0.084 0.000 1.712 136 F HN -0.233 nan 8.300 nan 0.000 0.438 137 I N 0.671 121.574 120.570 0.555 0.000 2.865 137 I HA 0.426 4.596 4.170 0.000 0.000 0.302 137 I C -1.216 175.097 176.117 0.326 0.000 1.140 137 I CA -0.800 60.706 61.300 0.343 0.000 1.021 137 I CB 2.411 40.518 38.000 0.179 0.000 1.233 137 I HN 0.588 nan 8.210 nan 0.000 0.427 138 E N 3.436 123.765 120.200 0.215 0.000 2.151 138 E HA 0.446 4.796 4.350 0.000 0.000 0.275 138 E C -1.271 175.335 176.600 0.010 0.000 0.936 138 E CA -0.555 55.916 56.400 0.118 0.000 0.777 138 E CB 2.500 32.277 29.700 0.128 0.000 1.108 138 E HN 0.211 nan 8.360 nan 0.000 0.401 139 V N 4.589 124.455 119.914 -0.081 0.000 2.276 139 V HA 0.077 4.197 4.120 0.000 0.000 0.268 139 V C 0.325 176.299 176.094 -0.200 0.000 1.032 139 V CA -0.499 61.658 62.300 -0.238 0.000 0.810 139 V CB 0.712 32.160 31.823 -0.625 0.000 1.060 139 V HN 0.712 nan 8.190 nan 0.000 0.446 140 D N 1.628 121.974 120.400 -0.091 0.000 1.905 140 D HA 0.339 4.979 4.640 0.000 0.000 0.296 140 D C 0.154 176.419 176.300 -0.058 0.000 1.073 140 D CA 0.755 54.729 54.000 -0.045 0.000 0.957 140 D CB 0.940 41.731 40.800 -0.014 0.000 1.165 140 D HN 0.365 nan 8.370 nan 0.000 0.422 141 V N 0.248 120.145 119.914 -0.029 0.000 2.757 141 V HA -0.107 4.013 4.120 0.000 0.000 0.398 141 V C 0.086 176.178 176.094 -0.002 0.000 0.763 141 V CA -0.072 62.215 62.300 -0.021 0.000 1.912 141 V CB -0.468 31.335 31.823 -0.034 0.000 2.422 141 V HN 0.578 nan 8.190 nan 0.000 0.480 142 S N 4.495 120.195 115.700 0.001 0.000 2.534 142 S HA 0.359 4.829 4.470 0.000 0.000 0.241 142 S C 1.324 175.930 174.600 0.009 0.000 1.334 142 S CA 0.087 58.290 58.200 0.006 0.000 0.978 142 S CB 0.100 63.304 63.200 0.006 0.000 0.925 142 S HN 2.262 nan 8.310 nan 0.000 0.522 143 G N 0.598 109.403 108.800 0.009 0.000 2.686 143 G HA2 0.217 4.177 3.960 0.000 0.000 0.280 143 G HA3 0.217 4.177 3.960 0.000 0.000 0.280 143 G C 0.123 175.029 174.900 0.011 0.000 0.666 143 G CA -0.118 44.988 45.100 0.010 0.000 2.114 143 G HN 0.483 nan 8.290 nan 0.000 0.553 144 L N 1.236 122.467 121.223 0.012 0.000 2.848 144 L HA 0.392 4.732 4.340 0.000 0.000 0.240 144 L C 1.521 178.400 176.870 0.014 0.000 1.232 144 L CA -0.229 54.619 54.840 0.013 0.000 1.031 144 L CB 0.468 42.533 42.059 0.010 0.000 1.338 144 L HN 0.294 nan 8.230 nan 0.000 0.509 145 E N 0.599 120.808 120.200 0.014 0.000 2.445 145 E HA 0.059 4.409 4.350 0.000 0.000 0.204 145 E C -0.161 176.446 176.600 0.012 0.000 1.194 145 E CA 0.407 56.815 56.400 0.013 0.000 0.950 145 E CB -0.469 29.238 29.700 0.011 0.000 0.976 145 E HN 0.400 nan 8.360 nan 0.000 0.519 146 I N -3.052 117.525 120.570 0.013 0.000 2.529 146 I HA 0.252 4.422 4.170 0.000 0.000 0.313 146 I C 1.170 177.297 176.117 0.018 0.000 2.227 146 I CA -0.005 61.303 61.300 0.014 0.000 0.966 146 I CB 0.384 38.391 38.000 0.013 0.000 1.615 146 I HN -0.000 nan 8.210 nan 0.000 0.641 147 G N 1.242 110.055 108.800 0.021 0.000 2.238 147 G HA2 -0.256 3.704 3.960 0.000 0.000 0.270 147 G HA3 -0.256 3.704 3.960 0.000 0.000 0.270 147 G C 0.226 175.147 174.900 0.035 0.000 0.977 147 G CA 0.783 45.901 45.100 0.030 0.000 0.639 147 G HN 0.740 nan 8.290 nan 0.000 0.544 148 D N 0.287 120.700 120.400 0.021 0.000 7.547 148 D HA 0.151 4.791 4.640 0.000 0.000 0.125 148 D C 0.725 177.027 176.300 0.004 0.000 1.148 148 D CA 2.301 56.307 54.000 0.010 0.000 0.811 148 D CB -0.821 39.982 40.800 0.006 0.000 1.599 148 D HN 1.857 nan 8.370 nan 0.000 0.920 149 S N 1.223 116.909 115.700 -0.024 0.000 3.338 149 S HA -0.072 4.398 4.470 0.000 0.000 0.247 149 S C -0.758 173.808 174.600 -0.058 0.000 0.636 149 S CA -0.839 57.290 58.200 -0.119 0.000 0.713 149 S CB -1.181 61.973 63.200 -0.076 0.000 0.902 149 S HN 0.494 nan 8.310 nan 0.000 0.674 150 L N 4.287 125.459 121.223 -0.085 0.000 2.314 150 L HA 0.567 4.907 4.340 0.000 0.000 0.275 150 L C 0.130 176.996 176.870 -0.006 0.000 1.068 150 L CA -0.488 54.357 54.840 0.008 0.000 0.894 150 L CB 0.020 42.056 42.059 -0.039 0.000 1.275 150 L HN 0.811 nan 8.230 nan 0.000 0.432 151 H N 2.166 121.237 119.070 0.002 0.000 2.730 151 H HA 0.139 4.695 4.556 0.000 0.000 0.376 151 H C 1.231 176.564 175.328 0.008 0.000 1.299 151 H CA 0.307 56.364 56.048 0.014 0.000 1.447 151 H CB 0.776 30.547 29.762 0.014 0.000 1.493 151 H HN 0.648 nan 8.280 nan 0.000 0.619 152 A N 0.702 123.610 122.820 0.147 0.000 1.972 152 A HA -0.217 4.103 4.320 0.000 0.000 0.219 152 A C 2.315 179.939 177.584 0.067 0.000 1.169 152 A CA 1.866 53.952 52.037 0.081 0.000 0.635 152 A CB -1.139 17.898 19.000 0.063 0.000 0.810 152 A HN 0.742 nan 8.150 nan 0.000 0.446 153 S N 0.652 116.400 115.700 0.081 0.000 2.348 153 S HA -0.213 4.257 4.470 0.000 0.000 0.221 153 S C 1.485 176.103 174.600 0.030 0.000 1.033 153 S CA 1.363 59.586 58.200 0.038 0.000 1.010 153 S CB -0.700 62.505 63.200 0.008 0.000 0.891 153 S HN 0.500 nan 8.310 nan 0.000 0.442 154 D N 2.511 122.940 120.400 0.048 0.000 2.154 154 D HA -0.066 4.574 4.640 0.000 0.000 0.190 154 D C 1.023 177.332 176.300 0.016 0.000 1.003 154 D CA 0.845 54.865 54.000 0.033 0.000 0.849 154 D CB -1.102 39.734 40.800 0.060 0.000 0.942 154 D HN 0.428 nan 8.370 nan 0.000 0.446 155 L N 0.120 121.350 121.223 0.012 0.000 2.594 155 L HA -0.217 4.123 4.340 0.000 0.000 0.323 155 L C 1.677 178.550 176.870 0.006 0.000 1.306 155 L CA 0.202 55.042 54.840 -0.000 0.000 0.841 155 L CB 0.080 42.143 42.059 0.006 0.000 1.055 155 L HN -0.098 nan 8.230 nan 0.000 0.565 156 K N 0.806 121.211 120.400 0.008 0.000 2.167 156 K HA 0.111 4.431 4.320 0.000 0.000 0.203 156 K C 0.317 176.925 176.600 0.013 0.000 1.052 156 K CA 0.362 56.656 56.287 0.012 0.000 0.956 156 K CB -0.264 32.246 32.500 0.017 0.000 0.735 156 K HN 0.447 nan 8.250 nan 0.000 0.451 157 L N -0.067 121.167 121.223 0.019 0.000 3.795 157 L HA -0.178 4.162 4.340 0.000 0.000 0.489 157 L C -2.301 174.577 176.870 0.013 0.000 1.259 157 L CA -0.485 54.366 54.840 0.018 0.000 0.765 157 L CB -2.149 39.918 42.059 0.014 0.000 1.519 157 L HN 0.044 nan 8.230 nan 0.000 0.842 158 P HA -0.072 nan 4.420 nan 0.000 0.270 158 P C -1.983 175.315 177.300 -0.003 0.000 1.167 158 P CA -0.405 62.697 63.100 0.003 0.000 0.759 158 P CB -0.097 31.601 31.700 -0.003 0.000 0.777 159 P HA 0.023 nan 4.420 nan 0.000 0.255 159 P C 0.317 177.611 177.300 -0.009 0.000 1.151 159 P CA 2.060 65.155 63.100 -0.008 0.000 0.767 159 P CB -0.374 31.318 31.700 -0.012 0.000 0.736 160 G N 1.779 110.576 108.800 -0.005 0.000 3.110 160 G HA2 0.154 4.114 3.960 0.000 0.000 0.506 160 G HA3 0.154 4.114 3.960 0.000 0.000 0.506 160 G C -0.650 174.250 174.900 -0.001 0.000 1.077 160 G CA -0.415 44.683 45.100 -0.004 0.000 0.960 160 G HN 0.524 nan 8.290 nan 0.000 0.434 161 V N 0.195 120.110 119.914 0.002 0.000 3.279 161 V HA 0.905 5.025 4.120 0.000 0.000 0.296 161 V C -0.664 175.431 176.094 0.003 0.000 1.470 161 V CA -1.189 61.114 62.300 0.005 0.000 1.065 161 V CB 2.169 33.998 31.823 0.009 0.000 1.124 161 V HN 0.722 nan 8.190 nan 0.000 0.461 162 E N 2.153 122.354 120.200 0.002 0.000 2.850 162 E HA 0.313 4.663 4.350 0.000 0.000 0.368 162 E C -0.815 175.783 176.600 -0.003 0.000 1.116 162 E CA -0.350 56.049 56.400 -0.000 0.000 0.787 162 E CB 1.184 30.883 29.700 -0.002 0.000 1.561 162 E HN 0.784 nan 8.360 nan 0.000 0.381 163 L N 0.679 121.903 121.223 0.002 0.000 2.987 163 L HA -0.128 4.212 4.340 0.000 0.000 0.308 163 L C 0.730 177.597 176.870 -0.005 0.000 1.140 163 L CA 0.597 55.439 54.840 0.003 0.000 0.889 163 L CB -0.485 41.579 42.059 0.008 0.000 1.285 163 L HN 0.369 nan 8.230 nan 0.000 0.500 164 A N 5.216 128.028 122.820 -0.014 0.000 2.985 164 A HA 0.650 4.970 4.320 0.000 0.000 0.303 164 A C 0.097 177.668 177.584 -0.022 0.000 1.048 164 A CA 0.148 52.169 52.037 -0.028 0.000 1.016 164 A CB 0.320 19.283 19.000 -0.062 0.000 1.118 164 A HN 0.748 nan 8.150 nan 0.000 0.529 165 V N -4.157 115.751 119.914 -0.009 0.000 3.187 165 V HA 0.688 4.808 4.120 0.000 0.000 0.303 165 V C -0.018 176.079 176.094 0.004 0.000 1.529 165 V CA -0.454 61.841 62.300 -0.008 0.000 1.042 165 V CB 1.002 32.804 31.823 -0.034 0.000 1.089 165 V HN 0.409 nan 8.190 nan 0.000 0.471 166 S N 1.155 116.861 115.700 0.010 0.000 2.430 166 S HA 0.405 4.875 4.470 0.000 0.000 0.282 166 S C -1.392 173.233 174.600 0.042 0.000 1.186 166 S CA -0.593 57.623 58.200 0.027 0.000 1.060 166 S CB 0.615 63.836 63.200 0.035 0.000 0.966 166 S HN 0.699 nan 8.310 nan 0.000 0.501 167 P HA -0.100 nan 4.420 nan 0.000 0.219 167 P C 0.613 177.976 177.300 0.106 0.000 1.144 167 P CA 1.014 64.149 63.100 0.058 0.000 0.806 167 P CB 0.160 31.879 31.700 0.032 0.000 0.771 168 E N -1.152 119.111 120.200 0.104 0.000 2.482 168 E HA -0.035 4.315 4.350 0.000 0.000 0.196 168 E C 0.725 177.424 176.600 0.164 0.000 1.047 168 E CA 0.224 56.720 56.400 0.161 0.000 0.869 168 E CB -0.402 29.360 29.700 0.104 0.000 0.836 168 E HN 0.287 nan 8.360 nan 0.000 0.520 169 E N 0.336 120.604 120.200 0.113 0.000 2.485 169 E HA -0.071 4.279 4.350 0.000 0.000 0.266 169 E C 0.750 177.379 176.600 0.048 0.000 1.137 169 E CA 0.503 56.959 56.400 0.095 0.000 1.010 169 E CB 0.791 30.537 29.700 0.078 0.000 0.986 169 E HN 0.108 nan 8.360 nan 0.000 0.460 170 T N 1.917 116.503 114.554 0.053 0.000 3.160 170 T HA 0.032 4.382 4.350 0.000 0.000 0.210 170 T C 1.215 175.911 174.700 -0.006 0.000 0.940 170 T CA 0.468 62.538 62.100 -0.050 0.000 1.985 170 T CB 0.094 68.950 68.868 -0.021 0.000 1.524 170 T HN 0.558 nan 8.240 nan 0.000 0.428 171 I N -0.985 119.638 120.570 0.088 0.000 3.386 171 I HA -0.154 4.016 4.170 0.000 0.000 0.198 171 I C 0.169 176.333 176.117 0.078 0.000 0.436 171 I CA 0.970 62.345 61.300 0.125 0.000 0.966 171 I CB -1.990 36.058 38.000 0.081 0.000 3.499 171 I HN 0.578 nan 8.210 nan 0.000 0.600 172 A N 0.337 123.157 122.820 0.001 0.000 2.547 172 A HA 0.964 5.284 4.320 0.000 0.000 0.297 172 A C -0.534 177.038 177.584 -0.020 0.000 1.056 172 A CA 0.510 52.552 52.037 0.008 0.000 0.688 172 A CB 2.066 21.039 19.000 -0.045 0.000 1.282 172 A HN 1.503 nan 8.150 nan 0.000 0.400 173 A N 0.287 123.113 122.820 0.009 0.000 2.557 173 A HA 0.850 5.170 4.320 0.000 0.000 0.292 173 A C -1.654 175.938 177.584 0.015 0.000 1.139 173 A CA -0.369 51.667 52.037 -0.003 0.000 0.665 173 A CB 1.071 20.063 19.000 -0.012 0.000 1.285 173 A HN 1.880 nan 8.150 nan 0.000 0.433 174 V N -0.070 119.850 119.914 0.009 0.000 2.655 174 V HA 0.557 4.677 4.120 0.000 0.000 0.301 174 V C -0.419 175.680 176.094 0.007 0.000 1.082 174 V CA -0.523 61.784 62.300 0.013 0.000 0.899 174 V CB 0.902 32.733 31.823 0.015 0.000 1.014 174 V HN 0.867 nan 8.190 nan 0.000 0.429 175 V N 5.853 125.771 119.914 0.006 0.000 3.267 175 V HA 0.436 4.556 4.120 0.000 0.000 0.317 175 V C -1.466 174.630 176.094 0.003 0.000 1.131 175 V CA -1.826 60.475 62.300 0.003 0.000 1.031 175 V CB 2.729 34.551 31.823 -0.000 0.000 1.159 175 V HN 0.679 nan 8.190 nan 0.000 0.454 176 P HA -0.092 nan 4.420 nan 0.000 0.216 176 P C -1.775 175.525 177.300 0.001 0.000 1.154 176 P CA 1.930 65.031 63.100 0.002 0.000 0.865 176 P CB -0.607 31.093 31.700 0.001 0.000 0.789 177 P HA -0.278 nan 4.420 nan 0.000 0.249 177 P C -0.336 176.964 177.300 -0.001 0.000 0.698 177 P CA 2.837 65.937 63.100 -0.001 0.000 1.095 177 P CB -1.702 29.998 31.700 0.001 0.000 0.704 178 E N -1.107 119.093 120.200 0.000 0.000 2.273 178 E HA -0.212 4.138 4.350 0.000 0.000 0.177 178 E C 0.104 176.703 176.600 -0.001 0.000 1.511 178 E CA 1.241 57.641 56.400 0.000 0.000 0.675 178 E CB -2.778 26.922 29.700 0.000 0.000 1.094 178 E HN 0.673 nan 8.360 nan 0.000 0.348 179 D N 0.069 120.469 120.400 -0.000 0.000 2.844 179 D HA -0.281 4.359 4.640 0.000 0.000 0.227 179 D C -0.213 176.086 176.300 -0.002 0.000 1.169 179 D CA 1.293 55.292 54.000 -0.001 0.000 0.680 179 D CB -0.550 40.249 40.800 -0.001 0.000 1.062 179 D HN 1.173 nan 8.370 nan 0.000 0.421 180 V N -2.067 117.845 119.914 -0.003 0.000 3.605 180 V HA -0.261 3.859 4.120 0.000 0.000 0.515 180 V C 0.781 176.873 176.094 -0.003 0.000 0.682 180 V CA 1.134 63.432 62.300 -0.004 0.000 2.069 180 V CB -1.237 30.582 31.823 -0.005 0.000 2.488 180 V HN 0.913 nan 8.190 nan 0.000 0.512 181 E N 1.369 121.567 120.200 -0.003 0.000 9.198 181 E HA -0.226 4.124 4.350 0.000 0.000 0.446 181 E C 0.117 176.716 176.600 -0.002 0.000 1.403 181 E CA 1.191 57.590 56.400 -0.003 0.000 2.436 181 E CB 0.018 29.716 29.700 -0.003 0.000 1.041 181 E HN 0.890 nan 8.360 nan 0.000 0.405 182 K N 1.476 121.875 120.400 -0.002 0.000 2.473 182 K HA 0.006 4.326 4.320 0.000 0.000 0.277 182 K C -0.224 176.375 176.600 -0.001 0.000 1.052 182 K CA 0.616 56.902 56.287 -0.001 0.000 1.114 182 K CB -0.740 31.759 32.500 -0.001 0.000 0.869 182 K HN 0.406 nan 8.250 nan 0.000 0.481 183 L N 1.750 122.973 121.223 -0.001 0.000 2.450 183 L HA 0.277 4.617 4.340 0.000 0.000 0.256 183 L C 0.343 177.213 176.870 -0.001 0.000 1.374 183 L CA 0.078 54.917 54.840 -0.001 0.000 1.210 183 L CB -0.635 41.424 42.059 -0.000 0.000 1.394 183 L HN 0.568 nan 8.230 nan 0.000 0.438 184 A N 0.748 123.568 122.820 -0.001 0.000 2.111 184 A HA -0.033 4.287 4.320 0.000 0.000 0.230 184 A C 0.727 178.310 177.584 -0.001 0.000 2.725 184 A CA -0.489 51.547 52.037 -0.001 0.000 2.096 184 A CB -1.323 17.676 19.000 -0.001 0.000 0.237 184 A HN 0.605 nan 8.150 nan 0.000 0.930 185 E N 0.231 120.430 120.200 -0.002 0.000 2.492 185 E HA -0.150 4.200 4.350 0.000 0.000 0.204 185 E C 1.172 177.771 176.600 -0.001 0.000 1.073 185 E CA 1.343 57.742 56.400 -0.002 0.000 0.887 185 E CB 0.052 29.751 29.700 -0.002 0.000 0.813 185 E HN 0.690 nan 8.360 nan 0.000 0.562 186 E N -2.214 117.985 120.200 -0.001 0.000 3.663 186 E HA -0.129 4.221 4.350 0.000 0.000 0.164 186 E C -0.360 176.239 176.600 -0.001 0.000 0.965 186 E CA 1.579 57.979 56.400 -0.001 0.000 2.690 186 E CB -1.348 28.352 29.700 -0.001 0.000 1.537 186 E HN 0.290 nan 8.360 nan 0.000 0.597 187 A N 0.000 122.819 122.820 -0.001 0.000 2.254 187 A HA 0.000 4.320 4.320 0.000 0.000 0.244 187 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 187 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 187 A HN 0.000 nan 8.150 nan 0.000 0.486