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 2i22_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYQDLIRNEL NEAAETLANF LKDDANIHAI QRAAVLLADS FKAGGKVLSC DATA SEQUENCE GNGGSHCDAM HFAEELTGRY RENRPGYPAI AISXXXXXXX XXXXXXXNDI DATA SEQUENCE FSRYVEAVGR EGDVLLGIST SGNSANVIKA IAAAREKGMK VITLTGKDGG DATA SEQUENCE KMAGTADIEI RVPHFGYADR IQEIHIKVIH ILIQLIEKEM VK 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 0.000 176.084 176.300 -0.359 0.000 1.140 1 M CA 0.000 55.144 55.300 -0.259 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 2 Y N 0.824 121.128 120.300 0.007 0.000 2.756 2 Y HA 0.243 4.796 4.550 0.004 0.000 0.300 2 Y C 1.749 177.654 175.900 0.009 0.000 1.113 2 Y CA -0.470 57.635 58.100 0.009 0.000 1.291 2 Y CB 0.072 38.538 38.460 0.010 0.000 1.175 2 Y HN 0.626 nan 8.280 nan 0.000 0.534 3 Q N 0.401 120.259 119.800 0.096 0.000 2.124 3 Q HA -0.176 4.167 4.340 0.004 0.000 0.202 3 Q C 1.072 177.109 176.000 0.062 0.000 0.977 3 Q CA 1.479 57.324 55.803 0.070 0.000 0.850 3 Q CB 0.060 28.819 28.738 0.034 0.000 0.901 3 Q HN 0.566 nan 8.270 nan 0.000 0.429 4 D N 0.583 121.016 120.400 0.054 0.000 2.091 4 D HA -0.065 4.577 4.640 0.004 0.000 0.199 4 D C 2.048 178.385 176.300 0.063 0.000 0.980 4 D CA 0.311 54.339 54.000 0.046 0.000 0.831 4 D CB -0.195 40.624 40.800 0.032 0.000 0.987 4 D HN 0.112 nan 8.370 nan 0.000 0.460 5 L N 0.549 121.827 121.223 0.092 0.000 1.990 5 L HA -0.258 4.084 4.340 0.004 0.000 0.213 5 L C 2.209 179.126 176.870 0.079 0.000 1.072 5 L CA 1.180 56.081 54.840 0.101 0.000 0.755 5 L CB -0.218 41.941 42.059 0.166 0.000 0.889 5 L HN -0.019 nan 8.230 nan 0.000 0.432 6 I N 0.061 120.681 120.570 0.083 0.000 2.087 6 I HA -0.372 3.800 4.170 0.004 0.000 0.240 6 I C 2.715 178.854 176.117 0.037 0.000 1.054 6 I CA 1.724 63.055 61.300 0.051 0.000 1.311 6 I CB -0.811 37.221 38.000 0.052 0.000 1.024 6 I HN 0.207 nan 8.210 nan 0.000 0.402 7 R N 0.020 120.543 120.500 0.039 0.000 2.120 7 R HA -0.174 4.169 4.340 0.004 0.000 0.234 7 R C 2.121 178.439 176.300 0.030 0.000 1.123 7 R CA 1.572 57.690 56.100 0.030 0.000 0.975 7 R CB -0.690 29.627 30.300 0.029 0.000 0.866 7 R HN 0.431 nan 8.270 nan 0.000 0.446 8 N N 0.650 119.373 118.700 0.038 0.000 2.043 8 N HA -0.172 4.570 4.740 0.004 0.000 0.193 8 N C 1.636 177.167 175.510 0.035 0.000 1.037 8 N CA 1.402 54.476 53.050 0.040 0.000 0.851 8 N CB -0.081 38.435 38.487 0.048 0.000 1.027 8 N HN 0.185 nan 8.380 nan 0.000 0.422 9 E N 0.478 120.697 120.200 0.032 0.000 2.077 9 E HA -0.128 4.224 4.350 0.004 0.000 0.193 9 E C 2.177 178.777 176.600 0.000 0.000 0.989 9 E CA 0.635 57.046 56.400 0.018 0.000 0.800 9 E CB -0.399 29.310 29.700 0.014 0.000 0.746 9 E HN 0.434 nan 8.360 nan 0.000 0.452 10 L N 0.957 122.182 121.223 0.005 0.000 2.079 10 L HA -0.225 4.118 4.340 0.004 0.000 0.210 10 L C 2.096 178.968 176.870 0.003 0.000 1.081 10 L CA 1.238 56.078 54.840 -0.001 0.000 0.752 10 L CB -0.530 41.532 42.059 0.005 0.000 0.896 10 L HN 0.157 nan 8.230 nan 0.000 0.433 11 N N -0.334 118.374 118.700 0.014 0.000 2.058 11 N HA -0.242 4.500 4.740 0.004 0.000 0.191 11 N C 1.788 177.310 175.510 0.020 0.000 1.037 11 N CA 1.193 54.255 53.050 0.020 0.000 0.848 11 N CB -0.084 38.419 38.487 0.027 0.000 1.021 11 N HN 0.288 nan 8.380 nan 0.000 0.422 12 E N 0.597 120.810 120.200 0.022 0.000 2.086 12 E HA -0.298 4.055 4.350 0.004 0.000 0.200 12 E C 1.923 178.510 176.600 -0.023 0.000 1.012 12 E CA 1.320 57.732 56.400 0.020 0.000 0.812 12 E CB -0.076 29.639 29.700 0.024 0.000 0.743 12 E HN 0.424 nan 8.360 nan 0.000 0.453 13 A N 1.165 123.960 122.820 -0.043 0.000 1.851 13 A HA -0.186 4.136 4.320 0.004 0.000 0.216 13 A C 2.465 180.035 177.584 -0.023 0.000 1.195 13 A CA 2.261 54.263 52.037 -0.060 0.000 0.622 13 A CB -1.183 17.782 19.000 -0.059 0.000 0.831 13 A HN 0.435 nan 8.150 nan 0.000 0.444 14 A N -0.350 122.469 122.820 -0.001 0.000 1.915 14 A HA -0.317 4.005 4.320 0.004 0.000 0.220 14 A C 1.898 179.501 177.584 0.031 0.000 1.198 14 A CA 2.308 54.355 52.037 0.017 0.000 0.647 14 A CB -0.827 18.184 19.000 0.019 0.000 0.825 14 A HN 0.675 nan 8.150 nan 0.000 0.456 15 E N -1.024 119.197 120.200 0.035 0.000 2.023 15 E HA -0.161 4.191 4.350 0.004 0.000 0.196 15 E C 2.215 178.858 176.600 0.071 0.000 1.003 15 E CA 2.010 58.443 56.400 0.055 0.000 0.809 15 E CB -0.436 29.305 29.700 0.068 0.000 0.755 15 E HN 0.724 nan 8.360 nan 0.000 0.449 16 T N 1.451 116.039 114.554 0.057 0.000 2.737 16 T HA -0.210 4.143 4.350 0.004 0.000 0.269 16 T C 1.790 176.554 174.700 0.108 0.000 1.040 16 T CA 1.213 63.353 62.100 0.067 0.000 1.142 16 T CB -0.238 68.601 68.868 -0.048 0.000 0.861 16 T HN 0.033 nan 8.240 nan 0.000 0.456 17 L N 1.510 122.780 121.223 0.077 0.000 2.068 17 L HA 0.331 4.673 4.340 0.004 0.000 0.204 17 L C 2.663 179.618 176.870 0.142 0.000 1.076 17 L CA 1.657 56.567 54.840 0.116 0.000 0.753 17 L CB -1.447 40.651 42.059 0.066 0.000 0.910 17 L HN 0.213 nan 8.230 nan 0.000 0.439 18 A N 0.397 123.272 122.820 0.091 0.000 1.859 18 A HA -0.287 4.035 4.320 0.004 0.000 0.218 18 A C 2.035 179.666 177.584 0.078 0.000 1.209 18 A CA 2.287 54.367 52.037 0.071 0.000 0.639 18 A CB -1.070 17.964 19.000 0.056 0.000 0.835 18 A HN 0.665 nan 8.150 nan 0.000 0.450 19 N N -1.371 117.389 118.700 0.100 0.000 2.381 19 N HA -0.097 4.645 4.740 0.004 0.000 0.182 19 N C 1.385 176.957 175.510 0.104 0.000 1.025 19 N CA 1.328 54.437 53.050 0.097 0.000 0.888 19 N CB -0.504 38.054 38.487 0.119 0.000 0.965 19 N HN 0.575 nan 8.380 nan 0.000 0.438 20 F N 1.949 121.918 119.950 0.032 0.000 2.128 20 F HA -0.035 4.495 4.527 0.004 0.000 0.295 20 F C 2.074 177.891 175.800 0.028 0.000 1.100 20 F CA 0.490 58.507 58.000 0.028 0.000 1.260 20 F CB -0.419 38.590 39.000 0.016 0.000 1.009 20 F HN -0.079 nan 8.300 nan 0.000 0.476 21 L N 1.972 123.161 121.223 -0.056 0.000 2.017 21 L HA -0.180 4.162 4.340 0.004 0.000 0.208 21 L C 2.505 179.310 176.870 -0.108 0.000 1.073 21 L CA 2.566 57.352 54.840 -0.090 0.000 0.745 21 L CB -1.438 40.642 42.059 0.035 0.000 0.894 21 L HN 0.367 nan 8.230 nan 0.000 0.432 22 K N -0.379 119.987 120.400 -0.057 0.000 1.991 22 K HA -0.233 4.089 4.320 0.004 0.000 0.212 22 K C 0.648 177.206 176.600 -0.070 0.000 1.049 22 K CA 1.441 57.703 56.287 -0.043 0.000 0.932 22 K CB -1.184 31.308 32.500 -0.012 0.000 0.717 22 K HN 0.393 nan 8.250 nan 0.000 0.441 23 D N 2.265 122.608 120.400 -0.095 0.000 2.402 23 D HA -0.064 4.578 4.640 0.004 0.000 0.268 23 D C -0.101 176.126 176.300 -0.121 0.000 1.294 23 D CA 0.247 54.189 54.000 -0.096 0.000 0.945 23 D CB 0.570 41.317 40.800 -0.088 0.000 1.112 23 D HN 0.133 nan 8.370 nan 0.000 0.517 24 D N 3.246 123.612 120.400 -0.057 0.000 2.221 24 D HA -0.144 4.498 4.640 0.004 0.000 0.204 24 D C 1.798 178.120 176.300 0.036 0.000 0.982 24 D CA 1.187 55.183 54.000 -0.005 0.000 0.857 24 D CB -0.019 40.809 40.800 0.047 0.000 0.934 24 D HN 0.562 nan 8.370 nan 0.000 0.475 25 A N 0.901 123.713 122.820 -0.014 0.000 1.877 25 A HA -0.239 4.083 4.320 0.004 0.000 0.216 25 A C 1.943 179.521 177.584 -0.010 0.000 1.186 25 A CA 1.609 53.641 52.037 -0.009 0.000 0.620 25 A CB -0.866 18.118 19.000 -0.028 0.000 0.822 25 A HN 0.294 nan 8.150 nan 0.000 0.443 26 N N -0.166 118.464 118.700 -0.117 0.000 2.091 26 N HA -0.192 4.551 4.740 0.004 0.000 0.193 26 N C 1.392 176.828 175.510 -0.123 0.000 1.021 26 N CA 1.537 54.456 53.050 -0.218 0.000 0.862 26 N CB -0.278 37.739 38.487 -0.783 0.000 1.018 26 N HN 0.354 nan 8.380 nan 0.000 0.429 27 I N 0.434 120.935 120.570 -0.116 0.000 2.617 27 I HA -0.150 4.022 4.170 0.004 0.000 0.256 27 I C 1.956 178.067 176.117 -0.010 0.000 1.167 27 I CA 1.288 62.546 61.300 -0.070 0.000 1.469 27 I CB -1.186 36.762 38.000 -0.087 0.000 1.098 27 I HN 0.304 nan 8.210 nan 0.000 0.436 28 H N 0.324 119.369 119.070 -0.042 0.000 2.448 28 H HA 0.120 4.678 4.556 0.004 0.000 0.292 28 H C 2.160 177.482 175.328 -0.010 0.000 1.035 28 H CA 1.108 57.142 56.048 -0.023 0.000 1.349 28 H CB 0.571 30.319 29.762 -0.024 0.000 1.425 28 H HN 0.227 nan 8.280 nan 0.000 0.539 29 A N 1.668 124.566 122.820 0.130 0.000 1.873 29 A HA -0.174 4.149 4.320 0.004 0.000 0.218 29 A C 2.522 180.142 177.584 0.059 0.000 1.193 29 A CA 1.443 53.528 52.037 0.080 0.000 0.629 29 A CB -0.923 18.122 19.000 0.075 0.000 0.826 29 A HN 0.300 nan 8.150 nan 0.000 0.447 30 I N -0.391 120.221 120.570 0.070 0.000 2.113 30 I HA -0.412 3.761 4.170 0.004 0.000 0.242 30 I C 2.904 179.036 176.117 0.026 0.000 1.064 30 I CA 2.349 63.684 61.300 0.057 0.000 1.320 30 I CB -0.647 37.402 38.000 0.081 0.000 1.028 30 I HN 0.661 nan 8.210 nan 0.000 0.406 31 Q N 1.327 121.130 119.800 0.006 0.000 2.050 31 Q HA -0.220 4.122 4.340 0.004 0.000 0.202 31 Q C 2.383 178.381 176.000 -0.003 0.000 0.980 31 Q CA 1.649 57.442 55.803 -0.017 0.000 0.840 31 Q CB -0.085 28.608 28.738 -0.076 0.000 0.898 31 Q HN 0.416 nan 8.270 nan 0.000 0.424 32 R N 0.288 120.800 120.500 0.020 0.000 2.081 32 R HA -0.123 4.219 4.340 0.004 0.000 0.235 32 R C 2.439 178.734 176.300 -0.008 0.000 1.131 32 R CA 1.113 57.223 56.100 0.016 0.000 0.960 32 R CB -0.733 29.589 30.300 0.036 0.000 0.856 32 R HN 0.389 nan 8.270 nan 0.000 0.436 33 A N 2.007 124.823 122.820 -0.007 0.000 1.849 33 A HA -0.195 4.127 4.320 0.004 0.000 0.217 33 A C 2.528 180.093 177.584 -0.032 0.000 1.202 33 A CA 2.121 54.144 52.037 -0.024 0.000 0.629 33 A CB -0.961 18.023 19.000 -0.026 0.000 0.834 33 A HN 0.411 nan 8.150 nan 0.000 0.447 34 A N -0.906 121.906 122.820 -0.012 0.000 1.948 34 A HA -0.040 4.282 4.320 0.004 0.000 0.220 34 A C 2.242 179.789 177.584 -0.061 0.000 1.177 34 A CA 1.968 53.997 52.037 -0.014 0.000 0.636 34 A CB -0.999 18.010 19.000 0.015 0.000 0.815 34 A HN 0.464 nan 8.150 nan 0.000 0.449 35 V N -0.439 119.445 119.914 -0.051 0.000 2.295 35 V HA -0.234 3.888 4.120 0.004 0.000 0.246 35 V C 2.475 178.507 176.094 -0.103 0.000 1.049 35 V CA 1.982 64.243 62.300 -0.066 0.000 1.024 35 V CB -0.740 31.060 31.823 -0.039 0.000 0.648 35 V HN 0.617 nan 8.190 nan 0.000 0.447 36 L N -0.490 120.676 121.223 -0.095 0.000 2.056 36 L HA -0.111 4.231 4.340 0.004 0.000 0.207 36 L C 2.168 178.915 176.870 -0.206 0.000 1.078 36 L CA 1.777 56.549 54.840 -0.113 0.000 0.749 36 L CB -0.577 41.437 42.059 -0.074 0.000 0.901 36 L HN 0.188 nan 8.230 nan 0.000 0.433 37 L N -0.545 120.528 121.223 -0.251 0.000 1.970 37 L HA -0.223 4.119 4.340 0.004 0.000 0.212 37 L C 2.685 179.026 176.870 -0.881 0.000 1.071 37 L CA 1.487 56.028 54.840 -0.498 0.000 0.751 37 L CB -1.023 40.846 42.059 -0.317 0.000 0.889 37 L HN 0.378 nan 8.230 nan 0.000 0.432 38 A N -0.315 122.173 122.820 -0.554 0.000 1.940 38 A HA -0.241 4.082 4.320 0.004 0.000 0.219 38 A C 1.857 179.253 177.584 -0.314 0.000 1.176 38 A CA 2.088 53.854 52.037 -0.452 0.000 0.631 38 A CB -0.557 18.314 19.000 -0.216 0.000 0.814 38 A HN 0.399 nan 8.150 nan 0.000 0.446 39 D N -0.128 120.132 120.400 -0.233 0.000 2.178 39 D HA -0.056 4.587 4.640 0.004 0.000 0.202 39 D C 2.231 178.455 176.300 -0.126 0.000 0.974 39 D CA 1.456 55.374 54.000 -0.137 0.000 0.841 39 D CB -0.249 40.495 40.800 -0.094 0.000 0.953 39 D HN 0.433 nan 8.370 nan 0.000 0.478 40 S N 0.339 115.914 115.700 -0.208 0.000 2.387 40 S HA -0.077 4.396 4.470 0.004 0.000 0.226 40 S C 1.677 176.310 174.600 0.055 0.000 1.026 40 S CA 0.426 58.574 58.200 -0.087 0.000 0.972 40 S CB -0.262 62.893 63.200 -0.075 0.000 0.814 40 S HN 0.151 nan 8.310 nan 0.000 0.477 41 F N 2.288 122.199 119.950 -0.064 0.000 2.102 41 F HA 0.009 4.539 4.527 0.005 0.000 0.298 41 F C 2.163 177.919 175.800 -0.073 0.000 1.105 41 F CA 0.392 58.339 58.000 -0.088 0.000 1.239 41 F CB -1.141 37.754 39.000 -0.175 0.000 0.991 41 F HN 0.146 nan 8.300 nan 0.000 0.474 42 K N 0.282 120.736 120.400 0.090 0.000 2.074 42 K HA -0.125 4.197 4.320 0.004 0.000 0.209 42 K C 1.967 178.589 176.600 0.037 0.000 1.048 42 K CA 1.503 57.813 56.287 0.037 0.000 0.926 42 K CB -0.575 31.924 32.500 -0.001 0.000 0.713 42 K HN 0.215 nan 8.250 nan 0.000 0.444 43 A N 0.417 123.257 122.820 0.034 0.000 2.252 43 A HA 0.211 4.533 4.320 0.004 0.000 0.207 43 A C 1.292 178.902 177.584 0.043 0.000 1.194 43 A CA 0.733 52.787 52.037 0.028 0.000 0.809 43 A CB -0.446 18.562 19.000 0.014 0.000 0.814 43 A HN 0.461 nan 8.150 nan 0.000 0.482 44 G N -2.064 106.775 108.800 0.065 0.000 2.132 44 G HA2 -0.021 3.942 3.960 0.004 0.000 0.234 44 G HA3 -0.021 3.942 3.960 0.004 0.000 0.234 44 G C 0.599 175.547 174.900 0.081 0.000 0.989 44 G CA 0.236 45.371 45.100 0.059 0.000 0.676 44 G HN 1.367 nan 8.290 nan 0.000 0.522 45 G N -0.381 108.498 108.800 0.133 0.000 2.462 45 G HA2 0.742 4.704 3.960 0.004 0.000 0.319 45 G HA3 0.742 4.704 3.960 0.004 0.000 0.319 45 G C 0.054 175.097 174.900 0.238 0.000 1.171 45 G CA -0.100 45.089 45.100 0.149 0.000 0.920 45 G HN 0.827 nan 8.290 nan 0.000 0.499 46 K N -1.512 119.005 120.400 0.195 0.000 2.306 46 K HA 0.762 5.085 4.320 0.004 0.000 0.236 46 K C -1.293 175.478 176.600 0.285 0.000 1.013 46 K CA -0.955 55.462 56.287 0.216 0.000 0.857 46 K CB 2.305 34.873 32.500 0.115 0.000 1.214 46 K HN 0.405 nan 8.250 nan 0.000 0.449 47 V N 2.225 122.329 119.914 0.318 0.000 2.555 47 V HA 0.471 4.593 4.120 0.004 0.000 0.302 47 V C -1.340 174.874 176.094 0.200 0.000 1.038 47 V CA -0.939 61.535 62.300 0.291 0.000 0.887 47 V CB 1.162 33.244 31.823 0.431 0.000 0.991 47 V HN 0.668 nan 8.190 nan 0.000 0.434 48 L N 6.670 127.993 121.223 0.167 0.000 2.307 48 L HA 0.748 5.091 4.340 0.004 0.000 0.284 48 L C 0.133 177.057 176.870 0.089 0.000 1.023 48 L CA -0.214 54.703 54.840 0.128 0.000 0.810 48 L CB 1.868 44.016 42.059 0.148 0.000 1.231 48 L HN 0.822 nan 8.230 nan 0.000 0.423 49 S N 2.025 117.754 115.700 0.049 0.000 2.638 49 S HA 0.913 5.386 4.470 0.004 0.000 0.302 49 S C -0.591 173.906 174.600 -0.171 0.000 1.096 49 S CA -0.618 57.580 58.200 -0.003 0.000 0.953 49 S CB 2.215 65.520 63.200 0.175 0.000 1.107 49 S HN 0.937 nan 8.310 nan 0.000 0.503 50 C N -1.015 118.114 119.300 -0.286 0.000 3.289 50 C HA 0.965 5.428 4.460 0.004 0.000 0.354 50 C C -0.214 174.513 174.990 -0.437 0.000 1.201 50 C CA 0.028 58.681 59.018 -0.610 0.000 1.199 50 C CB 0.612 27.531 27.740 -1.369 0.000 1.511 50 C HN 1.797 nan 8.230 nan 0.000 0.506 51 G N 1.885 110.492 108.800 -0.322 0.000 2.655 51 G HA2 0.577 4.540 3.960 0.004 0.000 0.296 51 G HA3 0.577 4.540 3.960 0.004 0.000 0.296 51 G C -1.917 173.117 174.900 0.224 0.000 1.485 51 G CA -0.551 44.545 45.100 -0.007 0.000 0.869 51 G HN 0.962 nan 8.290 nan 0.000 0.540 52 N N -0.266 118.569 118.700 0.225 0.000 2.476 52 N HA 0.602 5.344 4.740 0.004 0.000 0.276 52 N C 1.303 176.897 175.510 0.141 0.000 1.204 52 N CA 0.379 53.555 53.050 0.210 0.000 0.974 52 N CB 1.668 40.251 38.487 0.160 0.000 1.204 52 N HN 1.189 nan 8.380 nan 0.000 0.543 53 G N 0.735 109.597 108.800 0.103 0.000 2.648 53 G HA2 -0.401 3.561 3.960 0.004 0.000 0.357 53 G HA3 -0.401 3.561 3.960 0.004 0.000 0.357 53 G C 1.128 176.079 174.900 0.085 0.000 1.342 53 G CA 0.948 46.095 45.100 0.079 0.000 0.978 53 G HN 0.709 nan 8.290 nan 0.000 0.532 54 G N -1.032 107.794 108.800 0.042 0.000 2.532 54 G HA2 -0.015 3.948 3.960 0.004 0.000 0.222 54 G HA3 -0.015 3.948 3.960 0.004 0.000 0.222 54 G C 1.973 176.890 174.900 0.028 0.000 1.102 54 G CA 1.935 47.044 45.100 0.015 0.000 0.742 54 G HN 0.969 nan 8.290 nan 0.000 0.577 55 S N -0.734 115.000 115.700 0.056 0.000 2.527 55 S HA 0.045 4.517 4.470 0.004 0.000 0.222 55 S C 1.793 176.428 174.600 0.058 0.000 0.985 55 S CA 0.511 58.738 58.200 0.046 0.000 0.921 55 S CB -0.122 63.114 63.200 0.060 0.000 0.772 55 S HN 0.695 nan 8.310 nan 0.000 0.529 56 H N 0.758 119.831 119.070 0.005 0.000 2.389 56 H HA 0.008 4.566 4.556 0.004 0.000 0.299 56 H C 2.074 177.399 175.328 -0.006 0.000 1.081 56 H CA 1.519 57.567 56.048 -0.001 0.000 1.345 56 H CB -0.710 29.075 29.762 0.039 0.000 1.393 56 H HN 0.308 nan 8.280 nan 0.000 0.520 57 C N 0.878 120.138 119.300 -0.068 0.000 2.386 57 C HA -0.195 4.268 4.460 0.004 0.000 0.279 57 C C 2.399 177.327 174.990 -0.104 0.000 1.208 57 C CA 1.500 60.447 59.018 -0.119 0.000 1.747 57 C CB -0.765 26.946 27.740 -0.048 0.000 2.046 57 C HN 0.706 nan 8.230 nan 0.000 0.453 58 D N 0.734 121.092 120.400 -0.068 0.000 2.218 58 D HA -0.182 4.460 4.640 0.004 0.000 0.194 58 D C 2.073 178.346 176.300 -0.046 0.000 1.007 58 D CA 2.029 55.994 54.000 -0.059 0.000 0.879 58 D CB -0.537 40.213 40.800 -0.083 0.000 0.918 58 D HN 0.605 nan 8.370 nan 0.000 0.449 59 A N -0.344 122.411 122.820 -0.109 0.000 2.021 59 A HA 0.026 4.348 4.320 0.004 0.000 0.216 59 A C 2.209 179.762 177.584 -0.051 0.000 1.163 59 A CA 0.546 52.536 52.037 -0.079 0.000 0.676 59 A CB -0.231 18.691 19.000 -0.129 0.000 0.818 59 A HN 0.119 nan 8.150 nan 0.000 0.453 60 M N -1.686 117.810 119.600 -0.173 0.000 2.160 60 M HA -0.060 4.422 4.480 0.004 0.000 0.264 60 M C 2.086 178.412 176.300 0.043 0.000 1.073 60 M CA 1.239 56.469 55.300 -0.116 0.000 1.142 60 M CB -0.658 31.832 32.600 -0.183 0.000 1.358 60 M HN 0.539 nan 8.290 nan 0.000 0.422 61 H N -0.899 118.139 119.070 -0.055 0.000 2.390 61 H HA -0.214 4.345 4.556 0.004 0.000 0.298 61 H C 2.036 177.407 175.328 0.072 0.000 1.106 61 H CA 1.658 57.712 56.048 0.009 0.000 1.297 61 H CB -0.041 29.737 29.762 0.027 0.000 1.375 61 H HN 0.277 nan 8.280 nan 0.000 0.509 62 F N 1.292 121.227 119.950 -0.025 0.000 2.051 62 F HA -0.182 4.348 4.527 0.004 0.000 0.296 62 F C 2.568 178.336 175.800 -0.055 0.000 1.122 62 F CA 1.418 59.397 58.000 -0.035 0.000 1.201 62 F CB -0.611 38.360 39.000 -0.047 0.000 0.978 62 F HN 0.046 nan 8.300 nan 0.000 0.472 63 A N -0.184 122.553 122.820 -0.139 0.000 1.897 63 A HA -0.127 4.195 4.320 0.004 0.000 0.215 63 A C 2.145 179.566 177.584 -0.271 0.000 1.181 63 A CA 1.564 53.436 52.037 -0.275 0.000 0.620 63 A CB -0.906 18.009 19.000 -0.143 0.000 0.821 63 A HN 0.538 nan 8.150 nan 0.000 0.443 64 E N -0.232 119.822 120.200 -0.244 0.000 2.077 64 E HA -0.185 4.167 4.350 0.004 0.000 0.193 64 E C 1.986 178.393 176.600 -0.322 0.000 0.989 64 E CA 1.170 57.404 56.400 -0.278 0.000 0.800 64 E CB -0.108 29.415 29.700 -0.295 0.000 0.746 64 E HN 0.517 nan 8.360 nan 0.000 0.452 65 E N 0.458 120.432 120.200 -0.378 0.000 2.118 65 E HA -0.194 4.158 4.350 0.004 0.000 0.195 65 E C 2.195 178.671 176.600 -0.207 0.000 0.992 65 E CA 0.947 57.183 56.400 -0.273 0.000 0.804 65 E CB -0.103 29.485 29.700 -0.186 0.000 0.741 65 E HN 0.366 nan 8.360 nan 0.000 0.458 66 L N 0.014 121.106 121.223 -0.219 0.000 2.209 66 L HA -0.028 4.315 4.340 0.004 0.000 0.207 66 L C 2.407 179.204 176.870 -0.121 0.000 1.094 66 L CA 0.904 55.674 54.840 -0.116 0.000 0.790 66 L CB -0.384 41.573 42.059 -0.171 0.000 0.932 66 L HN 0.026 nan 8.230 nan 0.000 0.447 67 T N -0.024 114.429 114.554 -0.167 0.000 2.942 67 T HA -0.042 4.310 4.350 0.004 0.000 0.265 67 T C 1.910 176.549 174.700 -0.102 0.000 1.062 67 T CA 1.133 63.171 62.100 -0.102 0.000 1.139 67 T CB -0.228 68.581 68.868 -0.098 0.000 0.883 67 T HN 0.517 nan 8.240 nan 0.000 0.468 68 G N 1.563 110.273 108.800 -0.150 0.000 2.440 68 G HA2 -0.238 3.724 3.960 0.004 0.000 0.218 68 G HA3 -0.238 3.724 3.960 0.004 0.000 0.218 68 G C 1.735 176.507 174.900 -0.213 0.000 1.154 68 G CA 0.552 45.559 45.100 -0.154 0.000 0.767 68 G HN 0.419 nan 8.290 nan 0.000 0.552 69 R N -1.391 118.901 120.500 -0.346 0.000 2.112 69 R HA 0.156 4.498 4.340 0.004 0.000 0.216 69 R C 1.572 177.417 176.300 -0.757 0.000 1.080 69 R CA 0.703 56.429 56.100 -0.623 0.000 0.996 69 R CB -0.056 29.659 30.300 -0.974 0.000 0.902 69 R HN 0.515 nan 8.270 nan 0.000 0.449 70 Y N 0.394 120.634 120.300 -0.101 0.000 2.467 70 Y HA 0.183 4.735 4.550 0.004 0.000 0.250 70 Y C 1.801 177.637 175.900 -0.106 0.000 1.155 70 Y CA -0.608 57.428 58.100 -0.106 0.000 1.249 70 Y CB 0.174 38.542 38.460 -0.154 0.000 1.146 70 Y HN -0.011 nan 8.280 nan 0.000 0.524 71 R N 1.002 121.488 120.500 -0.023 0.000 2.097 71 R HA -0.148 4.194 4.340 0.004 0.000 0.236 71 R C 0.413 176.692 176.300 -0.034 0.000 1.135 71 R CA 1.253 57.336 56.100 -0.027 0.000 0.934 71 R CB -0.836 29.453 30.300 -0.019 0.000 0.846 71 R HN 0.211 nan 8.270 nan 0.000 0.431 72 E N 2.234 122.411 120.200 -0.037 0.000 2.966 72 E HA -0.160 4.193 4.350 0.004 0.000 0.254 72 E C -0.420 176.172 176.600 -0.013 0.000 0.923 72 E CA 0.507 56.889 56.400 -0.030 0.000 0.960 72 E CB 0.048 29.727 29.700 -0.035 0.000 0.901 72 E HN 0.394 nan 8.360 nan 0.000 0.525 73 N N 2.638 121.324 118.700 -0.022 0.000 2.710 73 N HA -0.249 4.493 4.740 0.004 0.000 0.249 73 N C -0.606 174.896 175.510 -0.014 0.000 1.059 73 N CA 1.103 54.143 53.050 -0.017 0.000 0.720 73 N CB -0.592 37.891 38.487 -0.006 0.000 0.983 73 N HN 0.474 nan 8.380 nan 0.000 0.544 74 R N 0.092 120.576 120.500 -0.027 0.000 2.686 74 R HA 0.436 4.778 4.340 0.004 0.000 0.283 74 R C -2.294 173.967 176.300 -0.065 0.000 0.978 74 R CA -1.313 54.768 56.100 -0.032 0.000 0.897 74 R CB 1.876 32.164 30.300 -0.020 0.000 1.192 74 R HN -0.104 nan 8.270 nan 0.000 0.457 75 P HA 0.219 nan 4.420 nan 0.000 0.274 75 P C 0.411 177.636 177.300 -0.126 0.000 1.256 75 P CA 0.053 63.098 63.100 -0.092 0.000 0.795 75 P CB 0.565 32.227 31.700 -0.063 0.000 1.038 76 G N -0.225 108.460 108.800 -0.192 0.000 2.582 76 G HA2 -0.227 3.736 3.960 0.004 0.000 0.288 76 G HA3 -0.227 3.736 3.960 0.004 0.000 0.288 76 G C -1.045 173.641 174.900 -0.356 0.000 1.247 76 G CA -0.045 44.909 45.100 -0.243 0.000 0.972 76 G HN 0.547 nan 8.290 nan 0.000 0.557 77 Y N 0.011 120.278 120.300 -0.054 0.000 2.512 77 Y HA 0.502 5.053 4.550 0.002 0.000 0.348 77 Y C -1.465 174.348 175.900 -0.146 0.000 0.990 77 Y CA -1.415 56.633 58.100 -0.087 0.000 1.033 77 Y CB 2.539 40.964 38.460 -0.058 0.000 1.259 77 Y HN 0.303 nan 8.280 nan 0.000 0.461 78 P HA 0.102 nan 4.420 nan 0.000 0.222 78 P C -0.751 176.355 177.300 -0.324 0.000 1.157 78 P CA 0.635 63.487 63.100 -0.414 0.000 0.816 78 P CB 0.694 31.965 31.700 -0.714 0.000 0.813 79 A N -0.004 122.703 122.820 -0.189 0.000 2.359 79 A HA 0.670 4.993 4.320 0.004 0.000 0.303 79 A C -0.967 176.552 177.584 -0.109 0.000 1.066 79 A CA -0.512 51.443 52.037 -0.138 0.000 0.730 79 A CB 0.749 19.586 19.000 -0.273 0.000 1.211 79 A HN -0.074 nan 8.150 nan 0.000 0.439 80 I N 2.087 122.637 120.570 -0.034 0.000 2.436 80 I HA 0.536 4.708 4.170 0.004 0.000 0.289 80 I C 0.536 176.624 176.117 -0.048 0.000 1.010 80 I CA -0.653 60.610 61.300 -0.061 0.000 1.098 80 I CB 2.100 40.116 38.000 0.027 0.000 1.266 80 I HN 0.709 nan 8.210 nan 0.000 0.434 81 A N 7.557 130.321 122.820 -0.094 0.000 2.354 81 A HA 0.559 4.881 4.320 0.004 0.000 0.281 81 A C -0.026 177.468 177.584 -0.150 0.000 1.174 81 A CA -0.360 51.619 52.037 -0.098 0.000 0.828 81 A CB -0.036 18.899 19.000 -0.108 0.000 1.099 81 A HN 0.718 nan 8.150 nan 0.000 0.516 82 I N 3.217 123.658 120.570 -0.216 0.000 2.483 82 I HA 0.098 4.270 4.170 0.004 0.000 0.291 82 I C 1.081 177.132 176.117 -0.111 0.000 1.112 82 I CA 0.524 61.596 61.300 -0.381 0.000 1.350 82 I CB -0.552 37.254 38.000 -0.323 0.000 1.419 82 I HN 0.933 nan 8.210 nan 0.000 0.523 99 D N 1.000 121.353 120.400 -0.079 0.000 2.368 99 D HA 0.149 4.791 4.640 0.004 0.000 0.218 99 D C 1.482 177.769 176.300 -0.021 0.000 1.112 99 D CA -0.200 53.783 54.000 -0.029 0.000 0.834 99 D CB -0.121 40.677 40.800 -0.004 0.000 0.953 99 D HN 0.463 nan 8.370 nan 0.000 0.505 100 I N -0.606 119.892 120.570 -0.119 0.000 2.264 100 I HA -0.221 3.952 4.170 0.004 0.000 0.248 100 I C 1.325 177.470 176.117 0.046 0.000 1.111 100 I CA 1.230 62.458 61.300 -0.121 0.000 1.382 100 I CB 0.027 37.849 38.000 -0.296 0.000 1.060 100 I HN -0.067 nan 8.210 nan 0.000 0.418 101 F N -0.207 119.766 119.950 0.039 0.000 2.317 101 F HA -0.120 4.408 4.527 0.003 0.000 0.290 101 F C 2.800 178.661 175.800 0.102 0.000 1.075 101 F CA 0.581 58.615 58.000 0.057 0.000 1.380 101 F CB -0.253 38.767 39.000 0.034 0.000 1.093 101 F HN 0.106 nan 8.300 nan 0.000 0.524 102 S N 0.719 116.559 115.700 0.234 0.000 2.368 102 S HA -0.158 4.315 4.470 0.004 0.000 0.224 102 S C 1.830 176.517 174.600 0.146 0.000 1.029 102 S CA 0.695 58.994 58.200 0.165 0.000 0.988 102 S CB -0.598 62.664 63.200 0.102 0.000 0.838 102 S HN 0.300 nan 8.310 nan 0.000 0.462 103 R N -0.295 120.287 120.500 0.136 0.000 2.081 103 R HA -0.023 4.319 4.340 0.004 0.000 0.235 103 R C 2.263 178.635 176.300 0.122 0.000 1.131 103 R CA 1.565 57.727 56.100 0.103 0.000 0.960 103 R CB -0.589 29.763 30.300 0.086 0.000 0.856 103 R HN 0.488 nan 8.270 nan 0.000 0.436 104 Y N 0.968 121.315 120.300 0.079 0.000 2.081 104 Y HA -0.310 4.242 4.550 0.003 0.000 0.280 104 Y C 2.210 178.154 175.900 0.072 0.000 1.163 104 Y CA 1.763 59.912 58.100 0.081 0.000 1.135 104 Y CB -0.248 38.278 38.460 0.111 0.000 0.970 104 Y HN -0.199 nan 8.280 nan 0.000 0.498 105 V N 0.139 120.192 119.914 0.231 0.000 2.392 105 V HA -0.317 3.806 4.120 0.004 0.000 0.249 105 V C 1.934 178.053 176.094 0.042 0.000 1.059 105 V CA 2.321 64.699 62.300 0.129 0.000 1.051 105 V CB -0.651 31.249 31.823 0.129 0.000 0.658 105 V HN 0.420 nan 8.190 nan 0.000 0.455 106 E N 0.376 120.599 120.200 0.038 0.000 2.150 106 E HA -0.082 4.271 4.350 0.004 0.000 0.193 106 E C 2.263 178.842 176.600 -0.035 0.000 0.985 106 E CA 1.181 57.586 56.400 0.008 0.000 0.814 106 E CB -0.362 29.349 29.700 0.017 0.000 0.752 106 E HN 0.614 nan 8.360 nan 0.000 0.466 107 A N 0.630 123.397 122.820 -0.089 0.000 1.929 107 A HA -0.069 4.253 4.320 0.004 0.000 0.216 107 A C 2.278 179.760 177.584 -0.170 0.000 1.176 107 A CA 1.569 53.519 52.037 -0.144 0.000 0.628 107 A CB -0.096 18.770 19.000 -0.223 0.000 0.816 107 A HN 0.258 nan 8.150 nan 0.000 0.444 108 V N -3.610 116.178 119.914 -0.210 0.000 3.485 108 V HA 0.463 4.585 4.120 0.004 0.000 0.280 108 V C 0.997 177.061 176.094 -0.048 0.000 1.495 108 V CA 0.519 62.727 62.300 -0.153 0.000 1.018 108 V CB -0.535 31.137 31.823 -0.253 0.000 0.818 108 V HN 0.466 nan 8.190 nan 0.000 0.436 109 G N 1.189 109.978 108.800 -0.018 0.000 2.441 109 G HA2 0.528 4.491 3.960 0.004 0.000 0.243 109 G HA3 0.528 4.491 3.960 0.004 0.000 0.243 109 G C -0.335 174.577 174.900 0.020 0.000 1.281 109 G CA -0.370 44.745 45.100 0.026 0.000 0.854 109 G HN 0.564 nan 8.290 nan 0.000 0.560 110 R N 0.367 120.886 120.500 0.032 0.000 2.750 110 R HA 0.242 4.584 4.340 0.004 0.000 0.281 110 R C -0.264 176.055 176.300 0.031 0.000 0.972 110 R CA -0.855 55.261 56.100 0.026 0.000 0.912 110 R CB 2.281 32.597 30.300 0.027 0.000 1.187 110 R HN 0.747 nan 8.270 nan 0.000 0.464 111 E N 0.541 120.755 120.200 0.023 0.000 2.558 111 E HA -0.015 4.337 4.350 0.004 0.000 0.255 111 E C 0.525 177.140 176.600 0.026 0.000 0.968 111 E CA 1.510 57.923 56.400 0.022 0.000 0.939 111 E CB 0.207 29.917 29.700 0.016 0.000 0.921 111 E HN 0.785 nan 8.360 nan 0.000 0.477 112 G N 3.929 112.745 108.800 0.027 0.000 2.238 112 G HA2 -0.198 3.765 3.960 0.004 0.000 0.217 112 G HA3 -0.198 3.765 3.960 0.004 0.000 0.217 112 G C -0.030 174.895 174.900 0.042 0.000 0.996 112 G CA 0.052 45.169 45.100 0.028 0.000 0.632 112 G HN 0.623 nan 8.290 nan 0.000 0.503 113 D N -0.091 120.342 120.400 0.056 0.000 2.411 113 D HA 0.640 5.283 4.640 0.004 0.000 0.251 113 D C 0.535 176.878 176.300 0.073 0.000 1.201 113 D CA 0.065 54.115 54.000 0.084 0.000 0.996 113 D CB 1.707 42.559 40.800 0.086 0.000 1.101 113 D HN 0.284 nan 8.370 nan 0.000 0.504 114 V N 0.453 120.424 119.914 0.094 0.000 3.040 114 V HA 0.477 4.600 4.120 0.004 0.000 0.312 114 V C -0.785 175.359 176.094 0.083 0.000 1.115 114 V CA -0.939 61.403 62.300 0.070 0.000 0.998 114 V CB 2.258 34.116 31.823 0.059 0.000 1.042 114 V HN 0.323 nan 8.190 nan 0.000 0.433 115 L N 3.366 124.619 121.223 0.050 0.000 2.365 115 L HA 0.810 5.152 4.340 0.004 0.000 0.273 115 L C -1.214 175.659 176.870 0.004 0.000 1.000 115 L CA -0.398 54.466 54.840 0.040 0.000 0.819 115 L CB 1.661 43.741 42.059 0.035 0.000 1.284 115 L HN 0.650 nan 8.230 nan 0.000 0.418 116 L N 4.769 125.978 121.223 -0.023 0.000 2.388 116 L HA 0.861 5.203 4.340 0.004 0.000 0.267 116 L C -0.304 176.481 176.870 -0.141 0.000 0.995 116 L CA 0.078 54.856 54.840 -0.104 0.000 0.864 116 L CB 1.266 43.224 42.059 -0.168 0.000 1.216 116 L HN 0.711 nan 8.230 nan 0.000 0.430 117 G N 5.742 114.467 108.800 -0.126 0.000 2.343 117 G HA2 0.624 4.586 3.960 0.004 0.000 0.319 117 G HA3 0.624 4.586 3.960 0.004 0.000 0.319 117 G C -0.802 174.014 174.900 -0.140 0.000 1.126 117 G CA -0.512 44.514 45.100 -0.123 0.000 0.889 117 G HN 0.580 nan 8.290 nan 0.000 0.457 118 I N 1.250 121.737 120.570 -0.138 0.000 2.378 118 I HA 0.479 4.651 4.170 0.004 0.000 0.291 118 I C -0.034 176.079 176.117 -0.006 0.000 0.992 118 I CA -0.553 60.668 61.300 -0.131 0.000 1.154 118 I CB 2.210 40.105 38.000 -0.176 0.000 1.315 118 I HN 0.414 nan 8.210 nan 0.000 0.448 119 S N 2.578 118.309 115.700 0.051 0.000 2.706 119 S HA 0.181 4.653 4.470 0.004 0.000 0.270 119 S C 0.720 175.384 174.600 0.106 0.000 1.163 119 S CA -0.505 57.745 58.200 0.083 0.000 1.042 119 S CB 1.035 64.273 63.200 0.063 0.000 1.079 119 S HN 0.831 nan 8.310 nan 0.000 0.474 120 T N 1.018 115.618 114.554 0.076 0.000 3.007 120 T HA -0.079 4.273 4.350 0.004 0.000 0.270 120 T C 1.823 176.508 174.700 -0.024 0.000 1.107 120 T CA 1.591 63.681 62.100 -0.015 0.000 1.118 120 T CB -0.210 68.603 68.868 -0.093 0.000 0.889 120 T HN 0.582 nan 8.240 nan 0.000 0.506 121 S N 0.505 116.214 115.700 0.014 0.000 2.460 121 S HA 0.469 4.942 4.470 0.004 0.000 0.226 121 S C 2.035 176.640 174.600 0.008 0.000 1.057 121 S CA 0.835 59.039 58.200 0.008 0.000 0.948 121 S CB -0.386 62.834 63.200 0.033 0.000 0.822 121 S HN 1.225 nan 8.310 nan 0.000 0.512 122 G N 1.260 110.075 108.800 0.025 0.000 2.184 122 G HA2 -0.165 3.797 3.960 0.004 0.000 0.206 122 G HA3 -0.165 3.797 3.960 0.004 0.000 0.206 122 G C 0.394 175.314 174.900 0.032 0.000 0.995 122 G CA 0.222 45.337 45.100 0.025 0.000 0.651 122 G HN 0.509 nan 8.290 nan 0.000 0.511 123 N N 0.643 119.364 118.700 0.035 0.000 2.177 123 N HA 0.197 4.940 4.740 0.004 0.000 0.218 123 N C 0.467 176.000 175.510 0.039 0.000 1.182 123 N CA 0.337 53.408 53.050 0.036 0.000 0.882 123 N CB 0.742 39.248 38.487 0.032 0.000 1.052 123 N HN 0.275 nan 8.380 nan 0.000 0.519 124 S N 1.193 116.923 115.700 0.050 0.000 2.673 124 S HA 0.048 4.520 4.470 0.004 0.000 0.308 124 S C 1.520 176.151 174.600 0.051 0.000 1.246 124 S CA 0.034 58.269 58.200 0.058 0.000 1.077 124 S CB 0.934 64.190 63.200 0.094 0.000 0.814 124 S HN 0.422 nan 8.310 nan 0.000 0.503 125 A N 4.847 127.684 122.820 0.028 0.000 1.873 125 A HA -0.191 4.131 4.320 0.004 0.000 0.215 125 A C 2.055 179.655 177.584 0.026 0.000 1.186 125 A CA 1.665 53.713 52.037 0.019 0.000 0.616 125 A CB -0.776 18.222 19.000 -0.002 0.000 0.823 125 A HN 0.877 nan 8.150 nan 0.000 0.442 126 N N 0.945 119.644 118.700 -0.002 0.000 2.061 126 N HA -0.164 4.579 4.740 0.004 0.000 0.193 126 N C 1.297 176.931 175.510 0.208 0.000 1.030 126 N CA 2.334 55.385 53.050 0.002 0.000 0.856 126 N CB -1.392 36.907 38.487 -0.313 0.000 1.023 126 N HN 0.271 nan 8.380 nan 0.000 0.424 127 V N 0.508 120.581 119.914 0.265 0.000 2.407 127 V HA -0.144 3.978 4.120 0.004 0.000 0.248 127 V C 2.412 178.582 176.094 0.127 0.000 1.055 127 V CA 1.218 63.654 62.300 0.226 0.000 1.049 127 V CB -0.724 31.192 31.823 0.154 0.000 0.662 127 V HN 0.197 nan 8.190 nan 0.000 0.455 128 I N -0.242 120.384 120.570 0.093 0.000 2.179 128 I HA -0.238 3.934 4.170 0.004 0.000 0.242 128 I C 2.580 178.736 176.117 0.064 0.000 1.088 128 I CA 1.748 63.087 61.300 0.064 0.000 1.357 128 I CB -0.299 37.729 38.000 0.047 0.000 1.051 128 I HN 0.223 nan 8.210 nan 0.000 0.409 129 K N 0.355 120.797 120.400 0.069 0.000 2.057 129 K HA -0.132 4.190 4.320 0.004 0.000 0.207 129 K C 2.244 178.895 176.600 0.084 0.000 1.049 129 K CA 1.394 57.720 56.287 0.064 0.000 0.931 129 K CB -0.372 32.160 32.500 0.053 0.000 0.714 129 K HN 0.330 nan 8.250 nan 0.000 0.440 130 A N 1.930 124.826 122.820 0.126 0.000 1.892 130 A HA -0.201 4.121 4.320 0.004 0.000 0.218 130 A C 2.149 179.787 177.584 0.090 0.000 1.188 130 A CA 1.552 53.673 52.037 0.140 0.000 0.631 130 A CB -0.753 18.367 19.000 0.200 0.000 0.822 130 A HN 0.211 nan 8.150 nan 0.000 0.447 131 I N -0.458 120.155 120.570 0.072 0.000 2.361 131 I HA -0.278 3.894 4.170 0.004 0.000 0.251 131 I C 2.894 179.038 176.117 0.044 0.000 1.133 131 I CA 0.971 62.300 61.300 0.048 0.000 1.413 131 I CB -0.326 37.697 38.000 0.038 0.000 1.073 131 I HN 0.385 nan 8.210 nan 0.000 0.424 132 A N 0.792 123.640 122.820 0.047 0.000 1.872 132 A HA -0.077 4.245 4.320 0.004 0.000 0.214 132 A C 2.601 180.210 177.584 0.041 0.000 1.187 132 A CA 1.511 53.572 52.037 0.039 0.000 0.614 132 A CB -0.808 18.213 19.000 0.036 0.000 0.826 132 A HN 0.389 nan 8.150 nan 0.000 0.442 133 A N 0.201 123.052 122.820 0.052 0.000 1.903 133 A HA 0.004 4.327 4.320 0.004 0.000 0.219 133 A C 2.529 180.141 177.584 0.047 0.000 1.191 133 A CA 2.608 54.677 52.037 0.052 0.000 0.638 133 A CB -1.196 17.846 19.000 0.070 0.000 0.823 133 A HN 1.161 nan 8.150 nan 0.000 0.451 134 A N -0.512 122.338 122.820 0.051 0.000 1.892 134 A HA -0.222 4.100 4.320 0.004 0.000 0.218 134 A C 2.223 179.827 177.584 0.034 0.000 1.188 134 A CA 1.806 53.870 52.037 0.045 0.000 0.631 134 A CB -0.513 18.513 19.000 0.043 0.000 0.822 134 A HN 0.449 nan 8.150 nan 0.000 0.447 135 R N -0.460 120.058 120.500 0.030 0.000 2.083 135 R HA -0.162 4.180 4.340 0.004 0.000 0.237 135 R C 2.041 178.354 176.300 0.022 0.000 1.137 135 R CA 1.740 57.854 56.100 0.023 0.000 0.951 135 R CB -0.991 29.321 30.300 0.021 0.000 0.851 135 R HN 0.711 nan 8.270 nan 0.000 0.434 136 E N 1.052 121.266 120.200 0.024 0.000 2.118 136 E HA -0.144 4.209 4.350 0.004 0.000 0.195 136 E C 1.228 177.840 176.600 0.019 0.000 0.992 136 E CA 1.356 57.768 56.400 0.021 0.000 0.804 136 E CB 0.089 29.803 29.700 0.022 0.000 0.741 136 E HN -0.015 nan 8.360 nan 0.000 0.458 137 K N -0.810 119.604 120.400 0.023 0.000 2.458 137 K HA 0.143 4.465 4.320 0.004 0.000 0.194 137 K C 0.539 177.152 176.600 0.020 0.000 1.024 137 K CA 0.658 56.958 56.287 0.021 0.000 1.108 137 K CB 0.389 32.904 32.500 0.025 0.000 0.846 137 K HN 0.284 nan 8.250 nan 0.000 0.518 138 G N 2.033 110.845 108.800 0.019 0.000 2.212 138 G HA2 -0.270 3.693 3.960 0.004 0.000 0.255 138 G HA3 -0.270 3.693 3.960 0.004 0.000 0.255 138 G C -0.038 174.873 174.900 0.019 0.000 1.062 138 G CA 0.176 45.286 45.100 0.017 0.000 0.815 138 G HN 0.217 nan 8.290 nan 0.000 0.497 139 M N -0.243 119.370 119.600 0.023 0.000 2.508 139 M HA 0.478 4.960 4.480 0.004 0.000 0.327 139 M C 0.308 176.621 176.300 0.021 0.000 1.160 139 M CA -0.907 54.409 55.300 0.027 0.000 0.980 139 M CB 1.561 34.184 32.600 0.038 0.000 1.693 139 M HN -0.079 nan 8.290 nan 0.000 0.452 140 K N 1.602 122.012 120.400 0.017 0.000 2.098 140 K HA 0.672 4.994 4.320 0.004 0.000 0.257 140 K C -1.022 175.583 176.600 0.008 0.000 0.999 140 K CA -0.483 55.809 56.287 0.007 0.000 0.924 140 K CB 1.598 34.096 32.500 -0.003 0.000 1.028 140 K HN 0.442 nan 8.250 nan 0.000 0.466 141 V N 2.854 122.768 119.914 0.001 0.000 2.656 141 V HA 0.521 4.644 4.120 0.004 0.000 0.307 141 V C -0.248 175.835 176.094 -0.019 0.000 1.051 141 V CA -0.863 61.435 62.300 -0.004 0.000 0.893 141 V CB 1.875 33.699 31.823 0.002 0.000 0.999 141 V HN 0.600 nan 8.190 nan 0.000 0.426 142 I N 3.375 123.923 120.570 -0.037 0.000 2.533 142 I HA 0.631 4.803 4.170 0.004 0.000 0.290 142 I C -0.212 175.852 176.117 -0.089 0.000 1.056 142 I CA -0.180 61.084 61.300 -0.060 0.000 1.057 142 I CB 2.746 40.698 38.000 -0.080 0.000 1.240 142 I HN 0.815 nan 8.210 nan 0.000 0.423 143 T N 4.477 118.978 114.554 -0.088 0.000 2.907 143 T HA 0.731 5.084 4.350 0.004 0.000 0.292 143 T C -0.736 173.873 174.700 -0.151 0.000 1.043 143 T CA -0.878 61.156 62.100 -0.110 0.000 1.003 143 T CB 1.814 70.649 68.868 -0.055 0.000 1.084 143 T HN 0.314 nan 8.240 nan 0.000 0.483 144 L N 2.787 123.863 121.223 -0.243 0.000 2.345 144 L HA 0.586 4.929 4.340 0.004 0.000 0.274 144 L C 0.393 177.164 176.870 -0.165 0.000 0.999 144 L CA -0.815 53.797 54.840 -0.381 0.000 0.849 144 L CB 1.349 42.861 42.059 -0.913 0.000 1.220 144 L HN 1.042 nan 8.230 nan 0.000 0.422 145 T N -0.674 113.955 114.554 0.125 0.000 2.762 145 T HA 0.944 5.296 4.350 0.004 0.000 0.272 145 T C 0.029 174.813 174.700 0.139 0.000 0.982 145 T CA -0.655 61.539 62.100 0.157 0.000 1.013 145 T CB 2.567 71.465 68.868 0.049 0.000 1.309 145 T HN 0.607 nan 8.240 nan 0.000 0.572 146 G N -1.293 107.490 108.800 -0.028 0.000 2.645 146 G HA2 0.606 4.569 3.960 0.004 0.000 0.292 146 G HA3 0.606 4.569 3.960 0.004 0.000 0.292 146 G C -0.974 173.774 174.900 -0.253 0.000 1.415 146 G CA -0.740 44.267 45.100 -0.155 0.000 0.785 146 G HN 0.886 nan 8.290 nan 0.000 0.483 147 K N -1.475 118.617 120.400 -0.513 0.000 1.882 147 K HA -0.265 4.057 4.320 0.004 0.000 0.199 147 K C 1.096 177.264 176.600 -0.720 0.000 1.562 147 K CA 1.899 57.547 56.287 -1.065 0.000 0.515 147 K CB -0.972 31.207 32.500 -0.535 0.000 0.682 147 K HN 0.698 nan 8.250 nan 0.000 0.843 148 D N 0.381 120.623 120.400 -0.263 0.000 2.323 148 D HA 0.127 4.769 4.640 0.004 0.000 0.209 148 D C 1.181 177.494 176.300 0.022 0.000 0.973 148 D CA 1.249 55.286 54.000 0.062 0.000 0.874 148 D CB 0.292 41.219 40.800 0.211 0.000 0.930 148 D HN 0.911 nan 8.370 nan 0.000 0.521 149 G N -0.659 108.126 108.800 -0.026 0.000 2.192 149 G HA2 -0.043 3.919 3.960 0.004 0.000 0.193 149 G HA3 -0.043 3.919 3.960 0.004 0.000 0.193 149 G C 0.921 175.830 174.900 0.015 0.000 0.999 149 G CA 0.286 45.387 45.100 0.002 0.000 0.659 149 G HN 0.790 nan 8.290 nan 0.000 0.503 150 G N 1.041 109.853 108.800 0.020 0.000 2.431 150 G HA2 -0.256 3.706 3.960 0.004 0.000 0.940 150 G HA3 -0.256 3.706 3.960 0.004 0.000 0.940 150 G C 1.177 176.096 174.900 0.030 0.000 1.407 150 G CA 1.288 46.407 45.100 0.030 0.000 0.878 150 G HN 1.352 nan 8.290 nan 0.000 0.500 151 K N -0.587 119.831 120.400 0.030 0.000 2.444 151 K HA -0.088 4.234 4.320 0.004 0.000 0.200 151 K C 2.514 179.130 176.600 0.026 0.000 1.045 151 K CA 1.816 58.120 56.287 0.027 0.000 0.934 151 K CB -0.178 32.337 32.500 0.026 0.000 0.756 151 K HN 0.479 nan 8.250 nan 0.000 0.477 152 M N 1.232 120.848 119.600 0.026 0.000 2.288 152 M HA 0.029 4.511 4.480 0.004 0.000 0.266 152 M C 0.832 177.145 176.300 0.021 0.000 1.072 152 M CA 0.194 55.509 55.300 0.024 0.000 1.132 152 M CB -0.098 32.517 32.600 0.024 0.000 1.386 152 M HN 0.131 nan 8.290 nan 0.000 0.432 153 A N 1.132 123.966 122.820 0.023 0.000 2.608 153 A HA 0.204 4.527 4.320 0.004 0.000 0.246 153 A C 1.437 179.034 177.584 0.021 0.000 0.998 153 A CA 0.985 53.036 52.037 0.024 0.000 0.796 153 A CB -0.968 18.049 19.000 0.030 0.000 0.895 153 A HN 0.891 nan 8.150 nan 0.000 0.508 154 G N 1.753 110.564 108.800 0.018 0.000 2.184 154 G HA2 -0.319 3.644 3.960 0.004 0.000 0.264 154 G HA3 -0.319 3.644 3.960 0.004 0.000 0.264 154 G C 0.961 175.869 174.900 0.013 0.000 0.975 154 G CA 1.398 46.508 45.100 0.015 0.000 0.642 154 G HN 2.012 nan 8.290 nan 0.000 0.536 155 T N -1.820 112.742 114.554 0.014 0.000 3.067 155 T HA 0.619 4.972 4.350 0.004 0.000 0.257 155 T C 1.405 176.111 174.700 0.010 0.000 1.105 155 T CA 1.378 63.486 62.100 0.013 0.000 1.104 155 T CB 0.348 69.226 68.868 0.017 0.000 0.925 155 T HN 1.596 nan 8.240 nan 0.000 0.498 156 A N 1.813 124.637 122.820 0.006 0.000 2.371 156 A HA 0.304 4.627 4.320 0.004 0.000 0.257 156 A C 1.055 178.639 177.584 -0.000 0.000 1.089 156 A CA -0.442 51.595 52.037 -0.000 0.000 0.794 156 A CB 0.198 19.194 19.000 -0.007 0.000 1.029 156 A HN 0.310 nan 8.150 nan 0.000 0.488 157 D N 0.276 120.675 120.400 -0.003 0.000 2.264 157 D HA 0.011 4.653 4.640 0.004 0.000 0.208 157 D C -0.104 176.193 176.300 -0.006 0.000 0.966 157 D CA 1.530 55.528 54.000 -0.004 0.000 0.864 157 D CB 0.089 40.885 40.800 -0.006 0.000 0.933 157 D HN 0.501 nan 8.370 nan 0.000 0.499 158 I N 0.839 121.403 120.570 -0.010 0.000 2.599 158 I HA 0.092 4.264 4.170 0.004 0.000 0.285 158 I C -0.584 175.527 176.117 -0.010 0.000 1.168 158 I CA -0.528 60.769 61.300 -0.007 0.000 1.060 158 I CB 2.645 40.639 38.000 -0.010 0.000 1.249 158 I HN -0.249 nan 8.210 nan 0.000 0.442 159 E N 7.436 127.638 120.200 0.004 0.000 2.175 159 E HA 0.571 4.924 4.350 0.004 0.000 0.278 159 E C -1.248 175.373 176.600 0.034 0.000 0.969 159 E CA -0.608 55.796 56.400 0.007 0.000 0.796 159 E CB 1.630 31.338 29.700 0.014 0.000 1.104 159 E HN 0.551 nan 8.360 nan 0.000 0.395 160 I N 5.282 125.874 120.570 0.037 0.000 2.371 160 I HA 0.310 4.483 4.170 0.004 0.000 0.282 160 I C 0.029 176.230 176.117 0.139 0.000 1.031 160 I CA -0.538 60.829 61.300 0.111 0.000 1.180 160 I CB 1.093 39.140 38.000 0.079 0.000 1.336 160 I HN 0.385 nan 8.210 nan 0.000 0.467 161 R N 5.748 126.358 120.500 0.183 0.000 2.294 161 R HA 0.599 4.941 4.340 0.004 0.000 0.319 161 R C -1.282 175.148 176.300 0.218 0.000 0.984 161 R CA -0.517 55.670 56.100 0.145 0.000 0.861 161 R CB 1.648 31.999 30.300 0.085 0.000 1.104 161 R HN 0.358 nan 8.270 nan 0.000 0.451 162 V N 7.225 127.193 119.914 0.090 0.000 2.383 162 V HA 0.283 4.405 4.120 0.004 0.000 0.275 162 V C -1.781 174.322 176.094 0.014 0.000 1.036 162 V CA -1.614 60.719 62.300 0.055 0.000 0.889 162 V CB 1.568 33.268 31.823 -0.206 0.000 0.985 162 V HN 0.802 nan 8.190 nan 0.000 0.459 163 P HA 0.127 nan 4.420 nan 0.000 0.218 163 P C -0.237 177.146 177.300 0.139 0.000 1.793 163 P CA 0.288 63.447 63.100 0.099 0.000 0.941 163 P CB -0.241 31.581 31.700 0.203 0.000 1.919 164 H N 0.339 119.323 119.070 -0.142 0.000 2.529 164 H HA 0.317 4.875 4.556 0.004 0.000 0.348 164 H C -0.501 174.659 175.328 -0.280 0.000 1.152 164 H CA -0.658 55.351 56.048 -0.066 0.000 1.202 164 H CB 1.320 31.040 29.762 -0.071 0.000 1.562 164 H HN 0.012 nan 8.280 nan 0.000 0.515 165 F N 1.383 121.050 119.950 -0.471 0.000 2.729 165 F HA 0.239 4.768 4.527 0.004 0.000 0.315 165 F C 1.268 176.908 175.800 -0.266 0.000 1.102 165 F CA 0.024 57.868 58.000 -0.261 0.000 1.204 165 F CB 1.176 40.075 39.000 -0.169 0.000 1.052 165 F HN 0.539 nan 8.300 nan 0.000 0.551 166 G N -0.925 107.664 108.800 -0.352 0.000 3.075 166 G HA2 0.084 4.047 3.960 0.004 0.000 0.156 166 G HA3 0.084 4.047 3.960 0.004 0.000 0.156 166 G C -0.842 174.225 174.900 0.279 0.000 1.403 166 G CA -0.416 44.707 45.100 0.039 0.000 1.033 166 G HN 0.144 nan 8.290 nan 0.000 0.589 167 Y N 0.882 121.284 120.300 0.170 0.000 2.550 167 Y HA 0.263 4.816 4.550 0.004 0.000 0.343 167 Y C 1.819 177.764 175.900 0.075 0.000 1.245 167 Y CA -0.246 57.909 58.100 0.092 0.000 1.462 167 Y CB 1.202 39.701 38.460 0.064 0.000 1.340 167 Y HN 0.434 nan 8.280 nan 0.000 0.604 168 A N 3.301 126.094 122.820 -0.044 0.000 1.986 168 A HA -0.267 4.055 4.320 0.004 0.000 0.220 168 A C 1.663 178.987 177.584 -0.433 0.000 1.171 168 A CA 2.016 53.893 52.037 -0.266 0.000 0.640 168 A CB -0.708 18.177 19.000 -0.191 0.000 0.811 168 A HN 0.997 nan 8.150 nan 0.000 0.451 169 D N -0.268 119.715 120.400 -0.695 0.000 2.268 169 D HA -0.229 4.414 4.640 0.004 0.000 0.189 169 D C 1.993 178.084 176.300 -0.350 0.000 1.010 169 D CA 1.762 55.472 54.000 -0.483 0.000 0.862 169 D CB -0.273 40.273 40.800 -0.423 0.000 0.943 169 D HN 0.335 nan 8.370 nan 0.000 0.451 170 R N -0.149 120.124 120.500 -0.377 0.000 2.189 170 R HA 0.040 4.382 4.340 0.004 0.000 0.223 170 R C 2.440 178.505 176.300 -0.390 0.000 1.092 170 R CA 0.383 56.219 56.100 -0.440 0.000 0.989 170 R CB -0.316 29.483 30.300 -0.836 0.000 0.876 170 R HN 0.409 nan 8.270 nan 0.000 0.457 171 I N 0.321 120.664 120.570 -0.378 0.000 2.585 171 I HA -0.134 4.039 4.170 0.004 0.000 0.254 171 I C 2.736 178.517 176.117 -0.559 0.000 1.129 171 I CA 0.544 61.559 61.300 -0.475 0.000 1.455 171 I CB -0.335 37.387 38.000 -0.463 0.000 1.111 171 I HN 0.048 nan 8.210 nan 0.000 0.433 172 Q N 1.988 121.551 119.800 -0.394 0.000 2.084 172 Q HA -0.237 4.106 4.340 0.004 0.000 0.202 172 Q C 1.830 177.711 176.000 -0.197 0.000 0.978 172 Q CA 1.765 57.406 55.803 -0.270 0.000 0.844 172 Q CB -0.052 28.574 28.738 -0.186 0.000 0.898 172 Q HN 0.542 nan 8.270 nan 0.000 0.426 173 E N 0.010 120.083 120.200 -0.212 0.000 2.208 173 E HA -0.209 4.143 4.350 0.004 0.000 0.202 173 E C 1.937 178.435 176.600 -0.170 0.000 1.014 173 E CA 1.284 57.584 56.400 -0.167 0.000 0.819 173 E CB 0.003 29.603 29.700 -0.166 0.000 0.735 173 E HN 0.373 nan 8.360 nan 0.000 0.469 174 I N -0.217 120.208 120.570 -0.240 0.000 2.731 174 I HA -0.111 4.061 4.170 0.004 0.000 0.260 174 I C 2.060 178.049 176.117 -0.213 0.000 1.138 174 I CA 1.089 62.225 61.300 -0.275 0.000 1.461 174 I CB -1.150 36.564 38.000 -0.477 0.000 1.128 174 I HN 0.207 nan 8.210 nan 0.000 0.438 175 H N 0.162 119.048 119.070 -0.306 0.000 2.319 175 H HA -0.242 4.317 4.556 0.004 0.000 0.297 175 H C 2.211 177.387 175.328 -0.253 0.000 1.097 175 H CA 1.523 57.406 56.048 -0.276 0.000 1.285 175 H CB 0.219 29.844 29.762 -0.228 0.000 1.368 175 H HN 0.113 nan 8.280 nan 0.000 0.495 176 I N 1.709 122.207 120.570 -0.121 0.000 2.163 176 I HA -0.263 3.910 4.170 0.004 0.000 0.243 176 I C 1.844 177.741 176.117 -0.367 0.000 1.085 176 I CA 1.599 62.740 61.300 -0.264 0.000 1.347 176 I CB -0.282 37.581 38.000 -0.228 0.000 1.044 176 I HN 0.120 nan 8.210 nan 0.000 0.408 177 K N -0.498 119.801 120.400 -0.168 0.000 2.063 177 K HA -0.141 4.181 4.320 0.004 0.000 0.208 177 K C 1.967 178.556 176.600 -0.019 0.000 1.048 177 K CA 1.752 58.027 56.287 -0.020 0.000 0.928 177 K CB -0.545 31.973 32.500 0.030 0.000 0.713 177 K HN 0.255 nan 8.250 nan 0.000 0.442 178 V N 2.064 121.932 119.914 -0.076 0.000 2.490 178 V HA -0.222 3.900 4.120 0.004 0.000 0.250 178 V C 2.120 178.191 176.094 -0.038 0.000 1.061 178 V CA 1.472 63.750 62.300 -0.038 0.000 1.064 178 V CB -0.568 31.202 31.823 -0.088 0.000 0.670 178 V HN 0.307 nan 8.190 nan 0.000 0.461 179 I N -0.568 119.934 120.570 -0.113 0.000 2.333 179 I HA -0.146 4.026 4.170 0.004 0.000 0.246 179 I C 2.412 178.590 176.117 0.101 0.000 1.106 179 I CA 1.474 62.740 61.300 -0.056 0.000 1.411 179 I CB -1.144 36.792 38.000 -0.107 0.000 1.082 179 I HN 0.389 nan 8.210 nan 0.000 0.420 180 H N 1.363 120.480 119.070 0.079 0.000 2.292 180 H HA -0.213 4.346 4.556 0.004 0.000 0.292 180 H C 2.414 177.788 175.328 0.077 0.000 1.100 180 H CA 1.780 57.874 56.048 0.077 0.000 1.238 180 H CB -0.093 29.702 29.762 0.055 0.000 1.355 180 H HN 0.267 nan 8.280 nan 0.000 0.484 181 I N 0.333 121.019 120.570 0.192 0.000 2.439 181 I HA -0.221 3.952 4.170 0.004 0.000 0.251 181 I C 2.142 178.331 176.117 0.121 0.000 1.139 181 I CA 0.730 62.110 61.300 0.133 0.000 1.438 181 I CB -0.089 37.978 38.000 0.111 0.000 1.085 181 I HN 0.236 nan 8.210 nan 0.000 0.427 182 L N 0.236 121.538 121.223 0.131 0.000 2.093 182 L HA -0.186 4.156 4.340 0.004 0.000 0.208 182 L C 2.479 179.456 176.870 0.179 0.000 1.085 182 L CA 1.351 56.275 54.840 0.141 0.000 0.755 182 L CB -0.246 41.905 42.059 0.154 0.000 0.904 182 L HN 0.211 nan 8.230 nan 0.000 0.435 183 I N -0.846 119.846 120.570 0.205 0.000 2.163 183 I HA -0.296 3.877 4.170 0.004 0.000 0.240 183 I C 2.702 178.908 176.117 0.149 0.000 1.081 183 I CA 1.062 62.475 61.300 0.189 0.000 1.353 183 I CB -0.301 37.805 38.000 0.176 0.000 1.054 183 I HN 0.301 nan 8.210 nan 0.000 0.407 184 Q N 0.586 120.458 119.800 0.121 0.000 2.029 184 Q HA -0.251 4.091 4.340 0.004 0.000 0.209 184 Q C 2.389 178.439 176.000 0.083 0.000 0.999 184 Q CA 1.850 57.707 55.803 0.089 0.000 0.857 184 Q CB -0.781 28.001 28.738 0.073 0.000 0.926 184 Q HN 0.549 nan 8.270 nan 0.000 0.415 185 L N 0.143 121.412 121.223 0.076 0.000 2.042 185 L HA -0.183 4.160 4.340 0.004 0.000 0.210 185 L C 2.592 179.495 176.870 0.055 0.000 1.076 185 L CA 1.034 55.906 54.840 0.053 0.000 0.749 185 L CB -0.738 41.344 42.059 0.039 0.000 0.893 185 L HN 0.187 nan 8.230 nan 0.000 0.432 186 I N 0.323 120.941 120.570 0.080 0.000 2.264 186 I HA -0.308 3.864 4.170 0.004 0.000 0.248 186 I C 2.677 178.857 176.117 0.106 0.000 1.111 186 I CA 1.577 62.920 61.300 0.071 0.000 1.382 186 I CB -0.267 37.807 38.000 0.123 0.000 1.060 186 I HN 0.385 nan 8.210 nan 0.000 0.418 187 E N 1.923 122.216 120.200 0.156 0.000 2.031 187 E HA -0.239 4.113 4.350 0.004 0.000 0.193 187 E C 2.077 178.748 176.600 0.119 0.000 0.994 187 E CA 1.566 58.078 56.400 0.186 0.000 0.800 187 E CB -0.001 29.782 29.700 0.139 0.000 0.752 187 E HN 0.340 nan 8.360 nan 0.000 0.447 188 K N 0.110 120.554 120.400 0.075 0.000 2.283 188 K HA -0.101 4.221 4.320 0.004 0.000 0.202 188 K C 1.912 178.533 176.600 0.036 0.000 1.048 188 K CA 0.941 57.257 56.287 0.049 0.000 0.948 188 K CB 0.028 32.548 32.500 0.033 0.000 0.742 188 K HN 0.235 nan 8.250 nan 0.000 0.458 189 E N 0.182 120.399 120.200 0.029 0.000 2.299 189 E HA 0.029 4.382 4.350 0.004 0.000 0.193 189 E C 1.873 178.473 176.600 -0.001 0.000 0.998 189 E CA 0.524 56.925 56.400 0.001 0.000 0.851 189 E CB 0.208 29.895 29.700 -0.023 0.000 0.795 189 E HN 0.227 nan 8.360 nan 0.000 0.492 190 M N 0.240 119.852 119.600 0.020 0.000 2.248 190 M HA -0.048 4.434 4.480 0.004 0.000 0.265 190 M C 2.060 178.391 176.300 0.051 0.000 1.079 190 M CA 0.727 56.033 55.300 0.010 0.000 1.150 190 M CB -0.710 31.878 32.600 -0.019 0.000 1.366 190 M HN -0.054 nan 8.290 nan 0.000 0.433 191 V N -0.718 119.241 119.914 0.074 0.000 3.413 191 V HA 0.151 4.273 4.120 0.004 0.000 0.344 191 V C 0.499 176.616 176.094 0.038 0.000 1.225 191 V CA 0.073 62.411 62.300 0.063 0.000 1.324 191 V CB -1.416 30.447 31.823 0.067 0.000 1.161 191 V HN 0.277 nan 8.190 nan 0.000 0.432 192 K N 0.000 120.416 120.400 0.027 0.000 2.780 192 K HA 0.000 4.322 4.320 0.004 0.000 0.191 192 K CA 0.000 56.297 56.287 0.016 0.000 0.838 192 K CB 0.000 32.506 32.500 0.011 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543