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 2xem_1_A DATA FIRST_RESID 4 DATA SEQUENCE HHHMPDSYVH RHVVTFDETN LVGNVYFAHY LHWQGHCREH FLADHAPGVM DATA SEQUENCE AALADGLALV TVDCHADFYA EGSAFDEVEV RMMLDRLDGH RIAMSFDYVR DATA SEQUENCE VAPGPPTLLA QGRQTVACMR RAGHGLEPVE VPAELRRALS RYAVV 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.221 175.328 -0.179 0.000 0.993 4 H CA 0.000 55.960 56.048 -0.147 0.000 1.023 4 H CB 0.000 29.613 29.762 -0.248 0.000 1.292 5 H N 1.984 121.225 119.070 0.285 0.000 2.473 5 H HA 0.170 5.550 4.556 1.373 0.000 0.327 5 H C 1.193 176.631 175.328 0.184 0.000 1.105 5 H CA 0.079 56.253 56.048 0.210 0.000 1.280 5 H CB 1.294 31.152 29.762 0.159 0.000 1.450 5 H HN 0.502 nan 8.280 nan 0.000 0.492 6 H N 2.368 121.559 119.070 0.201 0.000 2.289 6 H HA -0.075 5.310 4.556 1.382 0.000 0.296 6 H C 0.267 175.656 175.328 0.102 0.000 1.091 6 H CA 0.966 57.084 56.048 0.117 0.000 1.274 6 H CB 0.443 30.258 29.762 0.089 0.000 1.364 6 H HN 0.341 nan 8.280 nan 0.000 0.490 7 M N 2.839 122.568 119.600 0.214 0.000 2.194 7 M HA 0.139 5.444 4.480 1.376 0.000 0.347 7 M C -2.045 174.309 176.300 0.091 0.000 1.439 7 M CA -2.036 53.327 55.300 0.105 0.000 1.131 7 M CB 0.406 33.049 32.600 0.071 0.000 1.733 7 M HN 0.180 nan 8.290 nan 0.000 0.467 8 P HA 0.240 nan 4.420 nan 0.000 0.276 8 P C -0.548 176.777 177.300 0.043 0.000 1.252 8 P CA -0.158 62.974 63.100 0.053 0.000 0.802 8 P CB 1.492 33.206 31.700 0.024 0.000 1.035 9 D N -0.999 119.427 120.400 0.043 0.000 2.469 9 D HA 0.082 5.548 4.640 1.376 0.000 0.215 9 D C 0.342 176.667 176.300 0.042 0.000 1.154 9 D CA 0.290 54.310 54.000 0.033 0.000 0.832 9 D CB 0.679 41.490 40.800 0.019 0.000 1.008 9 D HN 0.394 nan 8.370 nan 0.000 0.506 10 S N -0.547 115.187 115.700 0.056 0.000 2.709 10 S HA 0.382 5.678 4.470 1.376 0.000 0.302 10 S C -0.655 174.026 174.600 0.135 0.000 1.127 10 S CA -0.894 57.350 58.200 0.073 0.000 0.905 10 S CB 1.689 64.912 63.200 0.039 0.000 1.151 10 S HN 0.087 nan 8.310 nan 0.000 0.510 11 Y N 1.213 121.564 120.300 0.085 0.000 2.442 11 Y HA 0.482 5.211 4.550 0.298 0.000 0.330 11 Y C -0.742 175.235 175.900 0.128 0.000 1.129 11 Y CA -0.304 57.894 58.100 0.164 0.000 1.365 11 Y CB 0.404 39.029 38.460 0.276 0.000 1.233 11 Y HN 0.486 nan 8.280 nan 0.000 0.529 12 V N 7.450 126.970 119.914 -0.657 0.000 2.357 12 V HA 0.148 5.093 4.120 1.376 0.000 0.284 12 V C -0.375 175.386 176.094 -0.554 0.000 1.018 12 V CA -0.792 61.259 62.300 -0.417 0.000 0.841 12 V CB 0.867 32.554 31.823 -0.227 0.000 0.991 12 V HN 0.803 nan 8.190 nan 0.000 0.437 13 H N 6.287 125.216 119.070 -0.234 0.000 2.519 13 H HA 0.487 5.849 4.556 1.344 0.000 0.316 13 H C -0.265 175.083 175.328 0.034 0.000 1.065 13 H CA -0.813 55.253 56.048 0.030 0.000 1.264 13 H CB 0.882 30.819 29.762 0.291 0.000 1.413 13 H HN 0.568 nan 8.280 nan 0.000 0.465 14 R N 3.104 123.352 120.500 -0.420 0.000 2.308 14 R HA 0.154 5.319 4.340 1.376 0.000 0.305 14 R C -0.907 175.076 176.300 -0.529 0.000 1.053 14 R CA -0.499 55.379 56.100 -0.369 0.000 0.957 14 R CB 0.688 30.855 30.300 -0.222 0.000 1.022 14 R HN 0.589 nan 8.270 nan 0.000 0.461 15 H N 1.455 120.214 119.070 -0.519 0.000 2.782 15 H HA 0.299 5.678 4.556 1.370 0.000 0.347 15 H C -1.357 173.690 175.328 -0.468 0.000 1.038 15 H CA -0.587 55.132 56.048 -0.548 0.000 1.255 15 H CB 1.200 30.507 29.762 -0.758 0.000 1.623 15 H HN 0.252 nan 8.280 nan 0.000 0.525 16 V N 6.293 125.639 119.914 -0.947 0.000 2.406 16 V HA 0.149 5.095 4.120 1.376 0.000 0.272 16 V C 0.070 175.539 176.094 -1.041 0.000 1.043 16 V CA -0.765 61.046 62.300 -0.815 0.000 0.915 16 V CB 1.219 32.673 31.823 -0.615 0.000 0.988 16 V HN 0.631 nan 8.190 nan 0.000 0.466 17 V N 5.711 125.223 119.914 -0.669 0.000 2.529 17 V HA 0.166 5.111 4.120 1.376 0.000 0.292 17 V C 0.918 176.764 176.094 -0.414 0.000 1.028 17 V CA 0.124 62.233 62.300 -0.317 0.000 1.074 17 V CB 0.847 32.641 31.823 -0.048 0.000 0.958 17 V HN 1.076 nan 8.190 nan 0.000 0.481 18 T N 1.713 116.185 114.554 -0.136 0.000 2.944 18 T HA 0.467 5.643 4.350 1.376 0.000 0.284 18 T C 0.809 175.675 174.700 0.276 0.000 1.010 18 T CA -0.520 61.618 62.100 0.064 0.000 1.025 18 T CB 0.898 69.799 68.868 0.056 0.000 1.079 18 T HN 0.195 nan 8.240 nan 0.000 0.516 19 F N 1.756 121.790 119.950 0.140 0.000 2.161 19 F HA -0.037 5.315 4.527 1.374 0.000 0.300 19 F C 2.324 178.147 175.800 0.039 0.000 1.089 19 F CA 1.673 59.735 58.000 0.104 0.000 1.282 19 F CB -0.646 38.416 39.000 0.105 0.000 1.010 19 F HN 0.759 nan 8.300 nan 0.000 0.485 20 D N -0.310 120.205 120.400 0.191 0.000 2.378 20 D HA -0.165 5.300 4.640 1.376 0.000 0.222 20 D C 1.227 177.481 176.300 -0.077 0.000 0.980 20 D CA 0.930 54.965 54.000 0.057 0.000 0.907 20 D CB -0.823 39.998 40.800 0.033 0.000 0.899 20 D HN 0.398 nan 8.370 nan 0.000 0.527 21 E N -0.163 119.961 120.200 -0.125 0.000 2.472 21 E HA 0.046 5.222 4.350 1.376 0.000 0.196 21 E C 0.764 177.347 176.600 -0.027 0.000 1.033 21 E CA 0.239 56.401 56.400 -0.398 0.000 0.886 21 E CB 0.429 29.962 29.700 -0.279 0.000 0.944 21 E HN 0.458 nan 8.360 nan 0.000 0.492 22 T N -0.186 114.388 114.554 0.033 0.000 2.814 22 T HA 0.347 5.523 4.350 1.376 0.000 0.284 22 T C 0.073 174.828 174.700 0.092 0.000 0.998 22 T CA -0.727 61.411 62.100 0.063 0.000 0.935 22 T CB 1.174 70.019 68.868 -0.037 0.000 1.167 22 T HN 0.181 nan 8.240 nan 0.000 0.545 23 N N -1.307 117.443 118.700 0.084 0.000 3.039 23 N HA 0.369 5.934 4.740 1.376 0.000 0.257 23 N C 0.781 176.318 175.510 0.045 0.000 1.497 23 N CA -0.708 52.386 53.050 0.074 0.000 0.861 23 N CB 0.593 39.171 38.487 0.153 0.000 1.479 23 N HN 0.620 nan 8.380 nan 0.000 0.547 24 L N -1.379 119.866 121.223 0.037 0.000 2.187 24 L HA 0.068 5.233 4.340 1.376 0.000 0.213 24 L C 1.268 178.152 176.870 0.025 0.000 1.100 24 L CA 1.145 55.999 54.840 0.024 0.000 0.765 24 L CB -0.822 41.250 42.059 0.020 0.000 0.904 24 L HN 0.480 nan 8.230 nan 0.000 0.437 25 V N 1.055 120.993 119.914 0.040 0.000 2.568 25 V HA -0.017 4.928 4.120 1.376 0.000 0.253 25 V C 2.142 178.248 176.094 0.020 0.000 1.072 25 V CA 1.638 63.957 62.300 0.031 0.000 1.084 25 V CB -1.223 30.622 31.823 0.037 0.000 0.676 25 V HN 0.905 nan 8.190 nan 0.000 0.469 26 G N 0.675 109.486 108.800 0.018 0.000 2.195 26 G HA2 -0.227 4.558 3.960 1.376 0.000 0.224 26 G HA3 -0.227 4.558 3.960 1.376 0.000 0.224 26 G C -0.013 174.891 174.900 0.007 0.000 0.990 26 G CA 0.175 45.272 45.100 -0.005 0.000 0.639 26 G HN 0.782 nan 8.290 nan 0.000 0.514 27 N N -0.199 118.526 118.700 0.040 0.000 2.530 27 N HA 0.597 6.162 4.740 1.376 0.000 0.283 27 N C 0.052 175.627 175.510 0.110 0.000 1.238 27 N CA -0.534 52.559 53.050 0.071 0.000 0.971 27 N CB 0.854 39.381 38.487 0.067 0.000 1.195 27 N HN 0.261 nan 8.380 nan 0.000 0.583 28 V N 1.122 121.131 119.914 0.160 0.000 2.485 28 V HA -0.024 4.922 4.120 1.376 0.000 0.287 28 V C -0.093 176.133 176.094 0.219 0.000 1.022 28 V CA -0.266 62.154 62.300 0.201 0.000 1.067 28 V CB -1.085 30.853 31.823 0.192 0.000 0.967 28 V HN 0.609 nan 8.190 nan 0.000 0.479 29 Y N 6.145 126.527 120.300 0.138 0.000 2.717 29 Y HA -0.009 5.366 4.550 1.375 0.000 0.330 29 Y C 1.231 177.067 175.900 -0.106 0.000 1.217 29 Y CA -0.004 58.116 58.100 0.033 0.000 1.506 29 Y CB 0.439 38.897 38.460 -0.004 0.000 1.268 29 Y HN 0.708 nan 8.280 nan 0.000 0.561 30 F N 3.636 123.066 119.950 -0.868 0.000 2.154 30 F HA -0.194 5.158 4.527 1.376 0.000 0.301 30 F C 1.853 177.437 175.800 -0.360 0.000 1.087 30 F CA 1.320 58.842 58.000 -0.796 0.000 1.274 30 F CB -1.026 37.232 39.000 -1.236 0.000 1.009 30 F HN 0.443 nan 8.300 nan 0.000 0.485 31 A N 0.449 122.350 122.820 -1.531 0.000 2.019 31 A HA -0.176 4.969 4.320 1.376 0.000 0.219 31 A C 1.973 179.268 177.584 -0.481 0.000 1.164 31 A CA 1.508 52.960 52.037 -0.974 0.000 0.644 31 A CB -1.302 17.164 19.000 -0.890 0.000 0.805 31 A HN 0.675 nan 8.150 nan 0.000 0.449 32 H N -1.664 117.213 119.070 -0.321 0.000 2.422 32 H HA -0.185 5.196 4.556 1.374 0.000 0.298 32 H C 1.761 176.385 175.328 -1.174 0.000 1.098 32 H CA 1.786 57.468 56.048 -0.610 0.000 1.315 32 H CB -0.502 28.862 29.762 -0.664 0.000 1.382 32 H HN 0.744 nan 8.280 nan 0.000 0.523 33 Y N 0.318 120.048 120.300 -0.951 0.000 2.256 33 Y HA -0.181 5.194 4.550 1.375 0.000 0.288 33 Y C 2.501 178.208 175.900 -0.320 0.000 1.155 33 Y CA 0.290 57.923 58.100 -0.779 0.000 1.203 33 Y CB -0.042 38.089 38.460 -0.549 0.000 0.980 33 Y HN 0.098 nan 8.280 nan 0.000 0.530 34 L N -0.894 120.240 121.223 -0.149 0.000 2.109 34 L HA -0.195 4.971 4.340 1.376 0.000 0.207 34 L C 2.276 178.992 176.870 -0.255 0.000 1.086 34 L CA 1.728 56.464 54.840 -0.173 0.000 0.760 34 L CB -1.577 40.370 42.059 -0.187 0.000 0.910 34 L HN 0.415 nan 8.230 nan 0.000 0.437 35 H N -1.514 117.362 119.070 -0.323 0.000 2.352 35 H HA -0.233 5.147 4.556 1.373 0.000 0.299 35 H C 2.100 177.071 175.328 -0.595 0.000 1.097 35 H CA 1.828 57.643 56.048 -0.388 0.000 1.311 35 H CB -0.033 29.561 29.762 -0.280 0.000 1.377 35 H HN 0.373 nan 8.280 nan 0.000 0.504 36 W N 1.828 122.899 121.300 -0.381 0.000 2.392 36 W HA -0.094 5.394 4.660 1.380 0.000 0.279 36 W C 2.354 178.716 176.519 -0.262 0.000 1.225 36 W CA 0.293 57.443 57.345 -0.324 0.000 1.233 36 W CB -0.826 28.610 29.460 -0.041 0.000 1.122 36 W HN 0.343 nan 8.180 nan 0.000 0.561 37 Q N -0.554 119.145 119.800 -0.169 0.000 2.050 37 Q HA -0.116 5.049 4.340 1.376 0.000 0.202 37 Q C 2.563 178.459 176.000 -0.173 0.000 0.980 37 Q CA 1.755 57.240 55.803 -0.530 0.000 0.840 37 Q CB -0.879 27.401 28.738 -0.763 0.000 0.898 37 Q HN 0.314 nan 8.270 nan 0.000 0.424 38 G N 0.183 108.900 108.800 -0.139 0.000 2.421 38 G HA2 -0.264 4.522 3.960 1.376 0.000 0.216 38 G HA3 -0.264 4.522 3.960 1.376 0.000 0.216 38 G C 0.866 175.817 174.900 0.085 0.000 1.171 38 G CA 1.088 46.177 45.100 -0.019 0.000 0.775 38 G HN 0.454 nan 8.290 nan 0.000 0.543 39 H N -0.903 118.177 119.070 0.017 0.000 2.352 39 H HA -0.142 5.235 4.556 1.368 0.000 0.299 39 H C 2.747 177.890 175.328 -0.308 0.000 1.097 39 H CA 0.942 56.925 56.048 -0.107 0.000 1.311 39 H CB -0.230 29.482 29.762 -0.083 0.000 1.377 39 H HN 0.431 nan 8.280 nan 0.000 0.504 40 C N 2.061 121.269 119.300 -0.154 0.000 2.436 40 C HA -0.159 5.126 4.460 1.376 0.000 0.277 40 C C 3.020 178.166 174.990 0.259 0.000 1.241 40 C CA 1.515 60.559 59.018 0.044 0.000 1.721 40 C CB -0.788 27.138 27.740 0.310 0.000 2.043 40 C HN 0.641 nan 8.230 nan 0.000 0.472 41 R N 0.815 121.450 120.500 0.225 0.000 2.120 41 R HA -0.095 5.070 4.340 1.376 0.000 0.234 41 R C 1.834 178.252 176.300 0.197 0.000 1.123 41 R CA 2.114 58.333 56.100 0.199 0.000 0.975 41 R CB -0.710 29.690 30.300 0.166 0.000 0.866 41 R HN 0.622 nan 8.270 nan 0.000 0.446 42 E N 0.267 120.567 120.200 0.167 0.000 2.072 42 E HA -0.200 4.976 4.350 1.376 0.000 0.191 42 E C 1.970 178.681 176.600 0.185 0.000 0.985 42 E CA 1.262 57.751 56.400 0.148 0.000 0.801 42 E CB -0.261 29.513 29.700 0.122 0.000 0.750 42 E HN 0.571 nan 8.360 nan 0.000 0.452 43 H N -0.602 118.527 119.070 0.098 0.000 2.352 43 H HA -0.183 5.298 4.556 1.543 0.000 0.299 43 H C 2.044 177.437 175.328 0.108 0.000 1.097 43 H CA 1.153 57.296 56.048 0.158 0.000 1.311 43 H CB 0.007 29.950 29.762 0.302 0.000 1.377 43 H HN 0.154 nan 8.280 nan 0.000 0.504 44 F N 1.304 121.183 119.950 -0.118 0.000 2.095 44 F HA -0.251 5.002 4.527 1.211 0.000 0.298 44 F C 2.168 177.808 175.800 -0.266 0.000 1.104 44 F CA 1.472 59.110 58.000 -0.604 0.000 1.232 44 F CB -0.494 38.105 39.000 -0.670 0.000 0.987 44 F HN 0.073 nan 8.300 nan 0.000 0.475 45 L N -0.008 121.194 121.223 -0.036 0.000 2.012 45 L HA -0.259 4.907 4.340 1.376 0.000 0.210 45 L C 2.811 179.602 176.870 -0.132 0.000 1.073 45 L CA 1.378 56.180 54.840 -0.064 0.000 0.748 45 L CB -1.402 40.691 42.059 0.057 0.000 0.891 45 L HN 0.270 nan 8.230 nan 0.000 0.431 46 A N -0.395 122.385 122.820 -0.066 0.000 1.930 46 A HA -0.206 4.939 4.320 1.376 0.000 0.217 46 A C 1.935 179.420 177.584 -0.165 0.000 1.175 46 A CA 1.914 53.918 52.037 -0.054 0.000 0.627 46 A CB -0.422 18.606 19.000 0.048 0.000 0.815 46 A HN 0.363 nan 8.150 nan 0.000 0.443 47 D N -1.577 118.626 120.400 -0.327 0.000 2.123 47 D HA -0.048 5.418 4.640 1.376 0.000 0.200 47 D C 1.276 177.056 176.300 -0.866 0.000 0.976 47 D CA 1.214 54.827 54.000 -0.645 0.000 0.831 47 D CB -0.113 40.137 40.800 -0.918 0.000 0.974 47 D HN 0.610 nan 8.370 nan 0.000 0.469 48 H N -1.720 116.999 119.070 -0.584 0.000 3.643 48 H HA 0.505 5.684 4.556 1.039 0.000 0.256 48 H C -0.002 175.094 175.328 -0.387 0.000 1.107 48 H CA 0.190 55.854 56.048 -0.640 0.000 1.175 48 H CB 1.156 30.238 29.762 -1.134 0.000 1.519 48 H HN -0.006 nan 8.280 nan 0.000 0.565 49 A N 2.322 125.001 122.820 -0.235 0.000 3.308 49 A HA 0.312 5.457 4.320 1.376 0.000 0.275 49 A C -1.849 175.699 177.584 -0.059 0.000 0.950 49 A CA -0.909 51.077 52.037 -0.085 0.000 0.987 49 A CB 0.554 19.544 19.000 -0.017 0.000 1.146 49 A HN -0.050 nan 8.150 nan 0.000 0.488 50 P HA -0.127 nan 4.420 nan 0.000 0.220 50 P C 1.641 178.932 177.300 -0.016 0.000 1.148 50 P CA 1.837 64.911 63.100 -0.043 0.000 0.803 50 P CB 0.085 31.756 31.700 -0.049 0.000 0.782 51 G N 0.447 109.243 108.800 -0.007 0.000 2.422 51 G HA2 -0.183 4.602 3.960 1.376 0.000 0.218 51 G HA3 -0.183 4.602 3.960 1.376 0.000 0.218 51 G C 1.679 176.586 174.900 0.013 0.000 1.146 51 G CA 0.620 45.722 45.100 0.005 0.000 0.769 51 G HN 0.176 nan 8.290 nan 0.000 0.547 52 V N 1.245 121.169 119.914 0.017 0.000 2.358 52 V HA -0.220 4.726 4.120 1.376 0.000 0.246 52 V C 2.679 178.790 176.094 0.027 0.000 1.047 52 V CA 2.101 64.418 62.300 0.029 0.000 1.035 52 V CB -0.507 31.343 31.823 0.045 0.000 0.658 52 V HN 0.521 nan 8.190 nan 0.000 0.452 53 M N 0.709 120.320 119.600 0.019 0.000 2.082 53 M HA -0.250 5.056 4.480 1.376 0.000 0.258 53 M C 2.091 178.401 176.300 0.018 0.000 1.069 53 M CA 2.609 57.920 55.300 0.019 0.000 1.102 53 M CB -0.332 32.272 32.600 0.006 0.000 1.336 53 M HN 0.320 nan 8.290 nan 0.000 0.404 54 A N 0.100 122.928 122.820 0.013 0.000 1.930 54 A HA 0.034 5.179 4.320 1.376 0.000 0.217 54 A C 2.321 179.915 177.584 0.017 0.000 1.175 54 A CA 1.703 53.748 52.037 0.013 0.000 0.627 54 A CB -1.145 17.860 19.000 0.009 0.000 0.815 54 A HN 0.709 nan 8.150 nan 0.000 0.443 55 A N -0.201 122.630 122.820 0.020 0.000 2.019 55 A HA 0.006 5.152 4.320 1.376 0.000 0.219 55 A C 1.947 179.546 177.584 0.026 0.000 1.164 55 A CA 1.272 53.323 52.037 0.022 0.000 0.644 55 A CB -0.599 18.416 19.000 0.025 0.000 0.805 55 A HN 0.487 nan 8.150 nan 0.000 0.449 56 L N -1.302 119.938 121.223 0.028 0.000 2.549 56 L HA -0.075 5.090 4.340 1.376 0.000 0.229 56 L C 2.368 179.255 176.870 0.027 0.000 1.158 56 L CA 0.685 55.543 54.840 0.031 0.000 0.842 56 L CB -0.228 41.853 42.059 0.036 0.000 0.952 56 L HN 0.426 nan 8.230 nan 0.000 0.452 57 A N -1.631 121.202 122.820 0.022 0.000 2.390 57 A HA 0.026 5.172 4.320 1.376 0.000 0.232 57 A C 0.957 178.551 177.584 0.018 0.000 1.233 57 A CA 0.184 52.232 52.037 0.019 0.000 0.907 57 A CB 0.039 19.049 19.000 0.016 0.000 0.967 57 A HN 0.265 nan 8.150 nan 0.000 0.512 58 D N -1.986 118.425 120.400 0.019 0.000 2.650 58 D HA 0.389 5.855 4.640 1.376 0.000 0.265 58 D C 1.025 177.336 176.300 0.019 0.000 1.339 58 D CA 0.902 54.913 54.000 0.017 0.000 0.816 58 D CB 0.105 40.915 40.800 0.016 0.000 1.091 58 D HN 0.363 nan 8.370 nan 0.000 0.483 59 G N 0.368 109.181 108.800 0.021 0.000 2.259 59 G HA2 -0.236 4.549 3.960 1.376 0.000 0.217 59 G HA3 -0.236 4.549 3.960 1.376 0.000 0.217 59 G C 0.104 175.020 174.900 0.026 0.000 1.001 59 G CA -0.039 45.075 45.100 0.022 0.000 0.627 59 G HN 0.330 nan 8.290 nan 0.000 0.501 60 L N 2.010 123.250 121.223 0.028 0.000 2.416 60 L HA 0.700 5.866 4.340 1.376 0.000 0.272 60 L C 0.438 177.331 176.870 0.037 0.000 1.161 60 L CA 0.708 55.569 54.840 0.034 0.000 0.845 60 L CB 0.965 43.046 42.059 0.035 0.000 1.119 60 L HN 1.073 nan 8.230 nan 0.000 0.464 61 A N 6.004 128.849 122.820 0.042 0.000 2.393 61 A HA 0.672 5.818 4.320 1.376 0.000 0.306 61 A C -1.261 176.353 177.584 0.051 0.000 1.050 61 A CA -0.659 51.404 52.037 0.044 0.000 0.724 61 A CB 1.025 20.049 19.000 0.041 0.000 1.248 61 A HN 0.669 nan 8.150 nan 0.000 0.424 62 L N 2.755 124.009 121.223 0.050 0.000 2.255 62 L HA 0.435 5.601 4.340 1.376 0.000 0.289 62 L C -0.784 176.113 176.870 0.046 0.000 1.046 62 L CA -0.703 54.167 54.840 0.051 0.000 0.816 62 L CB 1.255 43.347 42.059 0.054 0.000 1.197 62 L HN 0.430 nan 8.230 nan 0.000 0.427 63 V N 2.236 122.178 119.914 0.047 0.000 2.370 63 V HA 0.226 5.171 4.120 1.376 0.000 0.283 63 V C 0.463 176.577 176.094 0.033 0.000 1.023 63 V CA -0.541 61.785 62.300 0.042 0.000 0.857 63 V CB 1.647 33.502 31.823 0.052 0.000 0.985 63 V HN 0.696 nan 8.190 nan 0.000 0.443 64 T N 4.799 119.368 114.554 0.024 0.000 2.799 64 T HA 0.179 5.355 4.350 1.376 0.000 0.296 64 T C 1.148 175.860 174.700 0.020 0.000 0.947 64 T CA -0.176 61.936 62.100 0.019 0.000 1.141 64 T CB 1.421 70.294 68.868 0.008 0.000 0.891 64 T HN 0.412 nan 8.240 nan 0.000 0.533 65 V N 2.527 122.451 119.914 0.017 0.000 2.500 65 V HA 0.125 5.071 4.120 1.376 0.000 0.243 65 V C 0.652 176.759 176.094 0.020 0.000 1.039 65 V CA 0.987 63.297 62.300 0.017 0.000 1.053 65 V CB -0.328 31.496 31.823 0.003 0.000 0.695 65 V HN 1.056 nan 8.190 nan 0.000 0.463 66 D N -1.651 118.764 120.400 0.025 0.000 2.622 66 D HA 0.527 5.993 4.640 1.376 0.000 0.255 66 D C -0.894 175.437 176.300 0.052 0.000 1.246 66 D CA -0.285 53.736 54.000 0.036 0.000 0.795 66 D CB 1.665 42.487 40.800 0.038 0.000 1.369 66 D HN 0.330 nan 8.370 nan 0.000 0.425 67 C N -1.243 118.097 119.300 0.065 0.000 3.288 67 C HA 0.935 6.221 4.460 1.376 0.000 0.318 67 C C -1.426 173.640 174.990 0.127 0.000 1.356 67 C CA -0.487 58.582 59.018 0.085 0.000 1.359 67 C CB 1.534 29.293 27.740 0.031 0.000 1.688 67 C HN 0.939 nan 8.230 nan 0.000 0.467 68 H N 0.355 119.434 119.070 0.016 0.000 3.079 68 H HA 0.702 6.082 4.556 1.374 0.000 0.356 68 H C -1.320 173.975 175.328 -0.055 0.000 1.221 68 H CA 0.675 56.716 56.048 -0.011 0.000 1.185 68 H CB 2.032 31.793 29.762 -0.003 0.000 1.882 68 H HN 1.397 nan 8.280 nan 0.000 0.543 69 A N 3.882 126.384 122.820 -0.531 0.000 2.486 69 A HA 0.430 5.576 4.320 1.376 0.000 0.300 69 A C -1.401 175.666 177.584 -0.861 0.000 1.048 69 A CA -0.791 50.886 52.037 -0.600 0.000 0.696 69 A CB 1.689 20.213 19.000 -0.793 0.000 1.278 69 A HN 0.646 nan 8.150 nan 0.000 0.405 70 D N 1.286 121.213 120.400 -0.788 0.000 2.375 70 D HA 0.557 6.022 4.640 1.376 0.000 0.247 70 D C -1.405 174.131 176.300 -1.272 0.000 1.061 70 D CA 0.317 53.857 54.000 -0.767 0.000 0.834 70 D CB 1.528 42.111 40.800 -0.361 0.000 1.247 70 D HN 0.323 nan 8.370 nan 0.000 0.489 71 F N 1.655 121.194 119.950 -0.684 0.000 2.427 71 F HA 0.258 5.611 4.527 1.377 0.000 0.346 71 F C 0.485 176.002 175.800 -0.471 0.000 1.120 71 F CA -0.664 56.942 58.000 -0.656 0.000 1.033 71 F CB 0.929 39.617 39.000 -0.521 0.000 1.126 71 F HN 0.338 nan 8.300 nan 0.000 0.462 72 Y N 1.251 121.590 120.300 0.066 0.000 2.638 72 Y HA 0.622 5.996 4.550 1.373 0.000 0.275 72 Y C 0.747 176.686 175.900 0.066 0.000 1.122 72 Y CA -0.483 57.652 58.100 0.058 0.000 1.266 72 Y CB 0.081 38.574 38.460 0.056 0.000 1.317 72 Y HN 0.517 nan 8.280 nan 0.000 0.501 73 A N 0.781 123.736 122.820 0.224 0.000 2.549 73 A HA 0.533 5.678 4.320 1.376 0.000 0.297 73 A C -0.840 176.840 177.584 0.161 0.000 1.061 73 A CA -0.917 51.222 52.037 0.169 0.000 0.690 73 A CB 0.910 20.013 19.000 0.173 0.000 1.287 73 A HN 0.212 nan 8.150 nan 0.000 0.402 74 E N 1.436 121.712 120.200 0.127 0.000 2.373 74 E HA 0.462 5.637 4.350 1.376 0.000 0.267 74 E C 0.414 177.127 176.600 0.187 0.000 1.032 74 E CA -0.110 56.373 56.400 0.139 0.000 0.889 74 E CB 0.942 30.694 29.700 0.086 0.000 0.984 74 E HN 0.719 nan 8.360 nan 0.000 0.425 75 G N 1.684 110.638 108.800 0.256 0.000 2.451 75 G HA2 0.439 5.224 3.960 1.376 0.000 0.303 75 G HA3 0.439 5.224 3.960 1.376 0.000 0.303 75 G C -0.800 174.198 174.900 0.164 0.000 1.166 75 G CA -0.632 44.616 45.100 0.247 0.000 0.884 75 G HN 0.470 nan 8.290 nan 0.000 0.514 76 S N -0.904 114.869 115.700 0.123 0.000 2.632 76 S HA 0.709 6.005 4.470 1.376 0.000 0.289 76 S C 0.290 174.926 174.600 0.059 0.000 1.115 76 S CA -0.259 57.984 58.200 0.072 0.000 0.889 76 S CB 1.793 65.029 63.200 0.059 0.000 1.116 76 S HN 1.189 nan 8.310 nan 0.000 0.486 77 A N 0.511 123.341 122.820 0.015 0.000 2.567 77 A HA 0.459 5.604 4.320 1.376 0.000 0.240 77 A C 0.103 177.827 177.584 0.233 0.000 1.053 77 A CA 0.429 52.514 52.037 0.080 0.000 0.755 77 A CB -1.090 17.842 19.000 -0.114 0.000 0.978 77 A HN 1.097 nan 8.150 nan 0.000 0.507 78 F N -0.745 119.243 119.950 0.063 0.000 2.794 78 F HA -0.183 5.173 4.527 1.380 0.000 0.335 78 F C 0.306 176.110 175.800 0.007 0.000 0.653 78 F CA 1.205 59.229 58.000 0.040 0.000 1.266 78 F CB -1.873 37.176 39.000 0.082 0.000 1.666 78 F HN 0.674 nan 8.300 nan 0.000 0.314 79 D N 1.646 122.038 120.400 -0.013 0.000 2.488 79 D HA 0.140 5.605 4.640 1.376 0.000 0.238 79 D C 0.519 176.745 176.300 -0.123 0.000 1.138 79 D CA 0.337 54.324 54.000 -0.020 0.000 0.873 79 D CB 0.606 41.423 40.800 0.028 0.000 1.183 79 D HN 0.417 nan 8.370 nan 0.000 0.458 80 E N 1.605 121.752 120.200 -0.087 0.000 2.089 80 E HA 0.325 5.501 4.350 1.376 0.000 0.284 80 E C -1.260 175.280 176.600 -0.101 0.000 1.023 80 E CA -0.631 55.686 56.400 -0.137 0.000 0.819 80 E CB 0.599 30.238 29.700 -0.102 0.000 1.076 80 E HN 0.057 nan 8.360 nan 0.000 0.396 81 V N 5.000 124.824 119.914 -0.150 0.000 2.398 81 V HA 0.227 5.173 4.120 1.376 0.000 0.286 81 V C -0.136 175.905 176.094 -0.087 0.000 1.026 81 V CA -0.744 61.509 62.300 -0.078 0.000 0.868 81 V CB 1.569 33.326 31.823 -0.110 0.000 0.982 81 V HN 0.734 nan 8.190 nan 0.000 0.443 82 E N 3.131 123.322 120.200 -0.014 0.000 2.130 82 E HA 0.344 5.520 4.350 1.376 0.000 0.284 82 E C -0.986 175.649 176.600 0.057 0.000 1.018 82 E CA -0.447 55.944 56.400 -0.016 0.000 0.817 82 E CB 1.914 31.601 29.700 -0.021 0.000 1.078 82 E HN 0.479 nan 8.360 nan 0.000 0.396 83 V N 5.291 125.246 119.914 0.068 0.000 2.339 83 V HA 0.175 5.120 4.120 1.376 0.000 0.261 83 V C 0.203 176.373 176.094 0.127 0.000 1.058 83 V CA -0.370 61.992 62.300 0.105 0.000 0.897 83 V CB -0.014 31.946 31.823 0.229 0.000 1.052 83 V HN 0.523 nan 8.190 nan 0.000 0.480 84 R N 4.892 125.438 120.500 0.076 0.000 2.207 84 R HA 0.563 5.729 4.340 1.376 0.000 0.334 84 R C -0.360 175.968 176.300 0.046 0.000 1.013 84 R CA -0.321 55.817 56.100 0.064 0.000 0.858 84 R CB 1.451 31.779 30.300 0.047 0.000 1.094 84 R HN 0.617 nan 8.270 nan 0.000 0.457 85 M N 4.114 123.744 119.600 0.050 0.000 2.336 85 M HA 0.425 5.730 4.480 1.376 0.000 0.342 85 M C -1.292 174.896 176.300 -0.188 0.000 1.128 85 M CA -0.371 54.821 55.300 -0.179 0.000 1.016 85 M CB 1.271 33.827 32.600 -0.073 0.000 1.665 85 M HN 0.533 nan 8.290 nan 0.000 0.445 86 M N 4.448 123.853 119.600 -0.325 0.000 2.457 86 M HA 0.402 5.708 4.480 1.376 0.000 0.300 86 M C -1.254 174.878 176.300 -0.279 0.000 1.141 86 M CA -0.832 54.332 55.300 -0.226 0.000 0.901 86 M CB 2.235 34.747 32.600 -0.148 0.000 1.687 86 M HN 0.605 nan 8.290 nan 0.000 0.449 87 L N 2.748 123.841 121.223 -0.217 0.000 2.418 87 L HA 0.195 5.361 4.340 1.376 0.000 0.274 87 L C 0.162 176.948 176.870 -0.141 0.000 1.135 87 L CA 0.837 55.563 54.840 -0.191 0.000 0.870 87 L CB 0.225 42.191 42.059 -0.154 0.000 1.154 87 L HN 0.673 nan 8.230 nan 0.000 0.462 88 D N 3.860 124.179 120.400 -0.134 0.000 2.197 88 D HA 0.113 5.579 4.640 1.376 0.000 0.212 88 D C 0.311 176.565 176.300 -0.076 0.000 0.963 88 D CA 0.833 54.775 54.000 -0.096 0.000 0.864 88 D CB 0.246 40.994 40.800 -0.087 0.000 1.009 88 D HN 0.470 nan 8.370 nan 0.000 0.479 89 R N -0.239 120.214 120.500 -0.078 0.000 2.579 89 R HA 0.420 5.586 4.340 1.376 0.000 0.260 89 R C -2.103 174.158 176.300 -0.065 0.000 1.103 89 R CA -0.574 55.488 56.100 -0.063 0.000 0.942 89 R CB 1.251 31.518 30.300 -0.055 0.000 1.251 89 R HN -0.019 nan 8.270 nan 0.000 0.450 90 L N 3.087 124.279 121.223 -0.053 0.000 2.356 90 L HA 0.491 5.656 4.340 1.376 0.000 0.277 90 L C -1.402 175.445 176.870 -0.038 0.000 0.996 90 L CA -0.193 54.618 54.840 -0.048 0.000 0.822 90 L CB 1.742 43.779 42.059 -0.037 0.000 1.256 90 L HN 0.537 nan 8.230 nan 0.000 0.413 91 D N 3.511 123.884 120.400 -0.045 0.000 2.330 91 D HA 0.437 5.903 4.640 1.376 0.000 0.249 91 D C 0.689 176.982 176.300 -0.012 0.000 1.306 91 D CA 0.790 54.772 54.000 -0.030 0.000 0.956 91 D CB 1.440 42.215 40.800 -0.040 0.000 1.261 91 D HN 0.719 nan 8.370 nan 0.000 0.544 92 G N 3.958 112.774 108.800 0.026 0.000 4.011 92 G HA2 -0.429 4.356 3.960 1.376 0.000 0.348 92 G HA3 -0.429 4.356 3.960 1.376 0.000 0.348 92 G C 0.919 175.886 174.900 0.113 0.000 1.310 92 G CA 1.384 46.530 45.100 0.077 0.000 1.056 92 G HN 0.745 nan 8.290 nan 0.000 0.728 93 H N 0.107 119.176 119.070 -0.001 0.000 2.827 93 H HA 0.668 6.050 4.556 1.377 0.000 0.269 93 H C 1.320 176.650 175.328 0.004 0.000 1.031 93 H CA 0.123 56.172 56.048 0.003 0.000 1.202 93 H CB 0.314 30.078 29.762 0.003 0.000 1.511 93 H HN 0.530 nan 8.280 nan 0.000 0.517 94 R N 0.934 121.204 120.500 -0.382 0.000 2.474 94 R HA 0.552 5.718 4.340 1.376 0.000 0.295 94 R C -1.063 175.149 176.300 -0.145 0.000 0.980 94 R CA -0.640 55.268 56.100 -0.320 0.000 0.934 94 R CB 1.750 31.842 30.300 -0.347 0.000 1.101 94 R HN 0.223 nan 8.270 nan 0.000 0.469 95 I N 1.812 122.318 120.570 -0.108 0.000 2.418 95 I HA 0.405 5.401 4.170 1.376 0.000 0.287 95 I C -0.476 175.597 176.117 -0.072 0.000 1.008 95 I CA -0.674 60.579 61.300 -0.079 0.000 1.104 95 I CB 2.157 40.119 38.000 -0.064 0.000 1.264 95 I HN 0.590 nan 8.210 nan 0.000 0.438 96 A N 7.900 130.674 122.820 -0.077 0.000 2.260 96 A HA 0.886 6.031 4.320 1.376 0.000 0.314 96 A C -0.508 177.012 177.584 -0.107 0.000 1.257 96 A CA -0.407 51.590 52.037 -0.067 0.000 0.871 96 A CB 0.683 19.648 19.000 -0.059 0.000 1.166 96 A HN 0.743 nan 8.150 nan 0.000 0.522 97 M N 2.174 121.701 119.600 -0.121 0.000 2.465 97 M HA 0.461 5.766 4.480 1.376 0.000 0.316 97 M C 0.127 176.232 176.300 -0.325 0.000 1.121 97 M CA -0.290 54.838 55.300 -0.286 0.000 0.934 97 M CB 2.615 34.986 32.600 -0.382 0.000 1.692 97 M HN 0.796 nan 8.290 nan 0.000 0.444 98 S N 1.153 116.579 115.700 -0.457 0.000 2.607 98 S HA 0.882 6.177 4.470 1.376 0.000 0.303 98 S C -1.101 173.125 174.600 -0.624 0.000 1.086 98 S CA -0.741 57.262 58.200 -0.329 0.000 0.995 98 S CB 1.272 64.399 63.200 -0.122 0.000 1.084 98 S HN 0.478 nan 8.310 nan 0.000 0.507 99 F N 0.095 120.022 119.950 -0.037 0.000 2.561 99 F HA 0.458 5.804 4.527 1.364 0.000 0.313 99 F C -0.622 175.122 175.800 -0.094 0.000 1.126 99 F CA -0.775 57.143 58.000 -0.136 0.000 0.918 99 F CB 1.989 40.804 39.000 -0.309 0.000 1.199 99 F HN 0.445 nan 8.300 nan 0.000 0.444 100 D N 1.903 122.348 120.400 0.076 0.000 2.217 100 D HA 0.277 5.743 4.640 1.376 0.000 0.243 100 D C -1.153 175.217 176.300 0.117 0.000 1.054 100 D CA -0.224 53.869 54.000 0.156 0.000 0.838 100 D CB 1.298 42.187 40.800 0.147 0.000 1.162 100 D HN 0.357 nan 8.370 nan 0.000 0.472 101 Y N 0.712 121.181 120.300 0.281 0.000 2.402 101 Y HA 0.419 5.804 4.550 1.392 0.000 0.332 101 Y C -0.040 176.015 175.900 0.258 0.000 0.960 101 Y CA -0.935 57.351 58.100 0.309 0.000 1.228 101 Y CB 1.242 39.977 38.460 0.458 0.000 1.120 101 Y HN -0.015 nan 8.280 nan 0.000 0.491 102 V N 4.633 124.730 119.914 0.305 0.000 2.378 102 V HA 0.357 5.302 4.120 1.376 0.000 0.288 102 V C 0.026 176.217 176.094 0.162 0.000 1.016 102 V CA -1.142 61.287 62.300 0.216 0.000 0.840 102 V CB 1.362 33.277 31.823 0.153 0.000 0.994 102 V HN 0.693 nan 8.190 nan 0.000 0.431 103 R N 3.548 124.147 120.500 0.165 0.000 2.421 103 R HA 0.229 5.394 4.340 1.376 0.000 0.305 103 R C 0.763 177.107 176.300 0.074 0.000 1.039 103 R CA 0.136 56.302 56.100 0.109 0.000 1.003 103 R CB 0.995 31.369 30.300 0.123 0.000 0.959 103 R HN 0.719 nan 8.270 nan 0.000 0.427 104 V N 1.245 121.176 119.914 0.028 0.000 3.661 104 V HA 0.494 5.440 4.120 1.376 0.000 0.271 104 V C 0.310 176.420 176.094 0.027 0.000 1.315 104 V CA 0.590 62.891 62.300 0.002 0.000 1.072 104 V CB 0.131 31.895 31.823 -0.099 0.000 0.830 104 V HN 0.697 nan 8.190 nan 0.000 0.443 105 A N 0.921 123.757 122.820 0.027 0.000 2.577 105 A HA 0.816 5.962 4.320 1.376 0.000 0.297 105 A C -3.257 174.354 177.584 0.045 0.000 1.060 105 A CA -1.237 50.826 52.037 0.043 0.000 0.697 105 A CB 1.287 20.307 19.000 0.034 0.000 1.281 105 A HN 0.098 nan 8.150 nan 0.000 0.402 106 P HA 0.518 nan 4.420 nan 0.000 0.275 106 P C 0.756 178.094 177.300 0.063 0.000 1.266 106 P CA 1.368 64.505 63.100 0.062 0.000 0.793 106 P CB 0.714 32.452 31.700 0.063 0.000 1.074 107 G N -0.030 108.805 108.800 0.060 0.000 2.750 107 G HA2 -0.114 4.672 3.960 1.376 0.000 0.228 107 G HA3 -0.114 4.672 3.960 1.376 0.000 0.228 107 G C -2.640 172.299 174.900 0.064 0.000 1.367 107 G CA -0.469 44.665 45.100 0.056 0.000 0.871 107 G HN 0.692 nan 8.290 nan 0.000 0.560 108 P HA 0.416 nan 4.420 nan 0.000 0.274 108 P C -2.612 174.733 177.300 0.075 0.000 1.231 108 P CA -1.134 62.002 63.100 0.059 0.000 0.790 108 P CB -0.062 31.656 31.700 0.029 0.000 0.951 109 P HA 0.103 nan 4.420 nan 0.000 0.263 109 P C -0.610 176.734 177.300 0.074 0.000 1.195 109 P CA 0.753 63.913 63.100 0.101 0.000 0.762 109 P CB -0.032 31.749 31.700 0.134 0.000 0.799 110 T N 4.012 118.625 114.554 0.097 0.000 2.881 110 T HA 0.282 5.458 4.350 1.376 0.000 0.291 110 T C -0.432 174.365 174.700 0.160 0.000 0.990 110 T CA -0.550 61.615 62.100 0.108 0.000 0.976 110 T CB 0.769 69.702 68.868 0.107 0.000 0.970 110 T HN 0.133 nan 8.240 nan 0.000 0.438 111 L N 4.950 126.275 121.223 0.171 0.000 2.485 111 L HA 0.282 5.448 4.340 1.376 0.000 0.279 111 L C 0.896 177.961 176.870 0.325 0.000 1.124 111 L CA 0.254 55.246 54.840 0.254 0.000 0.888 111 L CB -0.342 41.855 42.059 0.230 0.000 1.217 111 L HN 0.740 nan 8.230 nan 0.000 0.464 112 L N 4.815 126.250 121.223 0.353 0.000 2.131 112 L HA 0.284 5.450 4.340 1.376 0.000 0.206 112 L C 0.889 177.905 176.870 0.244 0.000 1.087 112 L CA 0.747 55.791 54.840 0.339 0.000 0.767 112 L CB -0.378 41.941 42.059 0.434 0.000 0.917 112 L HN 0.811 nan 8.230 nan 0.000 0.441 113 A N -1.001 121.970 122.820 0.251 0.000 2.586 113 A HA 0.639 5.784 4.320 1.376 0.000 0.291 113 A C -1.518 176.215 177.584 0.249 0.000 1.062 113 A CA -0.581 51.370 52.037 -0.142 0.000 0.666 113 A CB 1.373 20.052 19.000 -0.534 0.000 1.281 113 A HN 0.069 nan 8.150 nan 0.000 0.421 114 Q N -0.768 119.050 119.800 0.029 0.000 2.484 114 Q HA 0.717 5.882 4.340 1.376 0.000 0.285 114 Q C -0.182 175.962 176.000 0.241 0.000 1.097 114 Q CA -0.644 55.340 55.803 0.301 0.000 0.802 114 Q CB 2.760 31.677 28.738 0.298 0.000 1.444 114 Q HN 1.350 nan 8.270 nan 0.000 0.429 115 G N 0.414 109.439 108.800 0.374 0.000 2.684 115 G HA2 0.757 5.542 3.960 1.376 0.000 0.290 115 G HA3 0.757 5.542 3.960 1.376 0.000 0.290 115 G C -1.530 173.617 174.900 0.411 0.000 1.425 115 G CA -0.577 44.735 45.100 0.355 0.000 0.822 115 G HN 0.383 nan 8.290 nan 0.000 0.482 116 R N -0.625 120.096 120.500 0.368 0.000 2.739 116 R HA 0.648 5.813 4.340 1.376 0.000 0.271 116 R C -1.401 175.079 176.300 0.301 0.000 1.010 116 R CA -0.862 55.423 56.100 0.309 0.000 0.897 116 R CB 2.723 33.109 30.300 0.143 0.000 1.236 116 R HN 0.588 nan 8.270 nan 0.000 0.466 117 Q N 0.919 120.882 119.800 0.271 0.000 2.386 117 Q HA 0.338 5.504 4.340 1.376 0.000 0.274 117 Q C -1.691 174.371 176.000 0.104 0.000 1.011 117 Q CA -0.478 55.443 55.803 0.195 0.000 0.867 117 Q CB 2.849 31.753 28.738 0.277 0.000 1.409 117 Q HN 0.630 nan 8.270 nan 0.000 0.395 118 T N 1.845 116.433 114.554 0.055 0.000 2.794 118 T HA 0.536 5.712 4.350 1.376 0.000 0.280 118 T C -1.066 173.638 174.700 0.007 0.000 0.987 118 T CA -0.482 61.624 62.100 0.010 0.000 0.993 118 T CB 1.525 70.385 68.868 -0.014 0.000 0.939 118 T HN 0.342 nan 8.240 nan 0.000 0.449 119 V N 2.104 122.011 119.914 -0.011 0.000 2.680 119 V HA 0.850 5.795 4.120 1.376 0.000 0.309 119 V C -0.755 175.312 176.094 -0.044 0.000 1.052 119 V CA -0.770 61.527 62.300 -0.006 0.000 0.908 119 V CB 1.724 33.560 31.823 0.022 0.000 1.001 119 V HN 1.106 nan 8.190 nan 0.000 0.431 120 A N 4.598 127.407 122.820 -0.018 0.000 2.330 120 A HA 0.623 5.769 4.320 1.376 0.000 0.327 120 A C -0.307 177.326 177.584 0.082 0.000 1.155 120 A CA -0.414 51.616 52.037 -0.011 0.000 0.803 120 A CB 0.810 19.852 19.000 0.071 0.000 1.208 120 A HN 0.913 nan 8.150 nan 0.000 0.477 121 C N 3.415 122.785 119.300 0.117 0.000 2.482 121 C HA 0.595 5.881 4.460 1.376 0.000 0.378 121 C C 0.446 175.520 174.990 0.141 0.000 1.284 121 C CA -0.162 58.924 59.018 0.114 0.000 1.826 121 C CB -1.647 26.149 27.740 0.093 0.000 2.473 121 C HN 0.784 nan 8.230 nan 0.000 0.562 122 M N 2.808 122.462 119.600 0.091 0.000 2.593 122 M HA 0.552 5.858 4.480 1.376 0.000 0.290 122 M C -0.420 175.906 176.300 0.043 0.000 1.244 122 M CA -0.599 54.740 55.300 0.065 0.000 0.857 122 M CB 2.383 35.024 32.600 0.068 0.000 1.738 122 M HN 0.622 nan 8.290 nan 0.000 0.461 123 R N 0.955 121.472 120.500 0.029 0.000 2.561 123 R HA 0.518 5.684 4.340 1.376 0.000 0.297 123 R C -1.069 175.246 176.300 0.025 0.000 0.969 123 R CA -0.798 55.317 56.100 0.025 0.000 0.879 123 R CB 2.113 32.424 30.300 0.018 0.000 1.178 123 R HN 0.637 nan 8.270 nan 0.000 0.445 124 R N 2.127 122.644 120.500 0.027 0.000 2.370 124 R HA 0.317 5.482 4.340 1.376 0.000 0.309 124 R C -1.032 175.285 176.300 0.029 0.000 1.059 124 R CA 0.455 56.572 56.100 0.028 0.000 0.981 124 R CB 0.882 31.198 30.300 0.026 0.000 0.972 124 R HN 0.686 nan 8.270 nan 0.000 0.437 125 A N 2.253 125.096 122.820 0.038 0.000 2.475 125 A HA 0.583 5.728 4.320 1.376 0.000 0.281 125 A C 0.455 178.071 177.584 0.054 0.000 1.263 125 A CA -0.493 51.572 52.037 0.046 0.000 0.776 125 A CB 1.208 20.239 19.000 0.052 0.000 1.347 125 A HN 0.726 nan 8.150 nan 0.000 0.443 126 G N -1.537 107.299 108.800 0.061 0.000 3.340 126 G HA2 0.330 5.116 3.960 1.376 0.000 0.240 126 G HA3 0.330 5.116 3.960 1.376 0.000 0.240 126 G C 0.273 175.195 174.900 0.037 0.000 1.327 126 G CA 0.672 45.795 45.100 0.040 0.000 1.170 126 G HN 0.786 nan 8.290 nan 0.000 0.520 127 H N -1.941 117.128 119.070 -0.002 0.000 3.480 127 H HA 0.365 5.746 4.556 1.376 0.000 0.257 127 H C 1.430 176.757 175.328 -0.001 0.000 1.196 127 H CA 0.550 56.597 56.048 -0.003 0.000 1.100 127 H CB 1.029 30.787 29.762 -0.007 0.000 1.683 127 H HN 0.488 nan 8.280 nan 0.000 0.702 128 G N 0.651 109.501 108.800 0.084 0.000 2.669 128 G HA2 -0.265 4.521 3.960 1.376 0.000 0.250 128 G HA3 -0.265 4.521 3.960 1.376 0.000 0.250 128 G C -0.756 174.180 174.900 0.060 0.000 1.247 128 G CA -0.207 44.929 45.100 0.059 0.000 0.958 128 G HN 0.134 nan 8.290 nan 0.000 0.559 129 L N 2.193 123.448 121.223 0.053 0.000 2.309 129 L HA 0.629 5.794 4.340 1.376 0.000 0.282 129 L C 0.433 177.317 176.870 0.023 0.000 1.036 129 L CA -0.524 54.339 54.840 0.039 0.000 0.806 129 L CB 1.624 43.706 42.059 0.039 0.000 1.220 129 L HN 0.847 nan 8.230 nan 0.000 0.429 130 E N 3.631 123.833 120.200 0.004 0.000 2.222 130 E HA 0.548 5.723 4.350 1.376 0.000 0.267 130 E C -2.763 173.796 176.600 -0.068 0.000 0.884 130 E CA -2.449 53.926 56.400 -0.041 0.000 0.764 130 E CB 1.886 31.557 29.700 -0.049 0.000 1.169 130 E HN 0.193 nan 8.360 nan 0.000 0.413 131 P HA 0.007 nan 4.420 nan 0.000 0.268 131 P C -1.008 176.213 177.300 -0.132 0.000 1.204 131 P CA -0.329 62.609 63.100 -0.269 0.000 0.768 131 P CB 0.950 32.199 31.700 -0.752 0.000 0.842 132 V N 2.691 122.591 119.914 -0.023 0.000 2.735 132 V HA 0.245 5.190 4.120 1.376 0.000 0.310 132 V C -0.016 176.119 176.094 0.067 0.000 1.061 132 V CA -1.040 61.268 62.300 0.013 0.000 0.913 132 V CB 1.759 33.596 31.823 0.023 0.000 1.005 132 V HN 0.509 nan 8.190 nan 0.000 0.428 133 E N 2.992 123.222 120.200 0.051 0.000 2.442 133 E HA 0.153 5.329 4.350 1.376 0.000 0.262 133 E C -0.524 176.115 176.600 0.065 0.000 1.004 133 E CA -0.265 56.175 56.400 0.067 0.000 0.928 133 E CB 1.133 30.857 29.700 0.040 0.000 0.937 133 E HN 0.604 nan 8.360 nan 0.000 0.446 134 V N 6.685 126.638 119.914 0.064 0.000 2.539 134 V HA -0.039 4.907 4.120 1.376 0.000 0.300 134 V C -1.968 174.152 176.094 0.044 0.000 1.019 134 V CA -0.736 61.594 62.300 0.050 0.000 1.160 134 V CB 0.046 31.889 31.823 0.034 0.000 0.901 134 V HN 0.729 nan 8.190 nan 0.000 0.481 135 P HA 0.067 nan 4.420 nan 0.000 0.266 135 P C 0.678 178.003 177.300 0.041 0.000 1.195 135 P CA 0.354 63.478 63.100 0.041 0.000 0.768 135 P CB 0.683 32.409 31.700 0.043 0.000 0.838 136 A N 3.400 126.240 122.820 0.034 0.000 1.917 136 A HA -0.271 4.874 4.320 1.376 0.000 0.219 136 A C 2.131 179.739 177.584 0.040 0.000 1.182 136 A CA 1.978 54.034 52.037 0.032 0.000 0.633 136 A CB -1.201 17.813 19.000 0.024 0.000 0.819 136 A HN 0.677 nan 8.150 nan 0.000 0.448 137 E N -0.810 119.416 120.200 0.043 0.000 2.085 137 E HA -0.218 4.957 4.350 1.376 0.000 0.194 137 E C 1.897 178.544 176.600 0.078 0.000 0.994 137 E CA 1.478 57.909 56.400 0.052 0.000 0.801 137 E CB -0.183 29.541 29.700 0.040 0.000 0.743 137 E HN 0.466 nan 8.360 nan 0.000 0.453 138 L N 1.309 122.584 121.223 0.087 0.000 2.072 138 L HA -0.088 5.077 4.340 1.376 0.000 0.205 138 L C 2.480 179.427 176.870 0.128 0.000 1.079 138 L CA 1.728 56.648 54.840 0.135 0.000 0.752 138 L CB -0.587 41.541 42.059 0.115 0.000 0.906 138 L HN 0.013 nan 8.230 nan 0.000 0.436 139 R N -0.679 119.866 120.500 0.076 0.000 2.091 139 R HA -0.181 4.985 4.340 1.376 0.000 0.238 139 R C 2.422 178.754 176.300 0.053 0.000 1.136 139 R CA 1.769 57.898 56.100 0.049 0.000 0.959 139 R CB -0.127 30.191 30.300 0.030 0.000 0.856 139 R HN 0.322 nan 8.270 nan 0.000 0.437 140 R N -0.305 120.229 120.500 0.057 0.000 2.075 140 R HA -0.033 5.132 4.340 1.376 0.000 0.232 140 R C 2.354 178.699 176.300 0.074 0.000 1.126 140 R CA 1.337 57.463 56.100 0.043 0.000 0.963 140 R CB -0.313 30.008 30.300 0.034 0.000 0.858 140 R HN 0.262 nan 8.270 nan 0.000 0.435 141 A N 1.085 124.002 122.820 0.161 0.000 1.902 141 A HA -0.140 5.006 4.320 1.376 0.000 0.217 141 A C 2.141 180.001 177.584 0.460 0.000 1.181 141 A CA 1.240 53.463 52.037 0.310 0.000 0.623 141 A CB -0.551 18.596 19.000 0.245 0.000 0.818 141 A HN 0.185 nan 8.150 nan 0.000 0.443 142 L N 0.406 121.833 121.223 0.339 0.000 2.093 142 L HA -0.168 4.998 4.340 1.376 0.000 0.208 142 L C 3.004 179.890 176.870 0.027 0.000 1.085 142 L CA 1.523 56.436 54.840 0.122 0.000 0.755 142 L CB -0.418 41.619 42.059 -0.037 0.000 0.904 142 L HN 0.606 nan 8.230 nan 0.000 0.435 143 S N -0.571 115.134 115.700 0.008 0.000 2.402 143 S HA -0.205 5.090 4.470 1.376 0.000 0.229 143 S C 2.107 176.649 174.600 -0.096 0.000 1.021 143 S CA 0.765 58.939 58.200 -0.044 0.000 0.974 143 S CB -0.289 62.887 63.200 -0.041 0.000 0.800 143 S HN 0.377 nan 8.310 nan 0.000 0.484 144 R N -0.733 119.669 120.500 -0.164 0.000 2.112 144 R HA 0.149 5.314 4.340 1.376 0.000 0.216 144 R C 1.064 177.036 176.300 -0.546 0.000 1.080 144 R CA 0.833 56.679 56.100 -0.423 0.000 0.996 144 R CB 0.024 29.932 30.300 -0.655 0.000 0.902 144 R HN 0.544 nan 8.270 nan 0.000 0.449 145 Y N -2.047 118.247 120.300 -0.011 0.000 2.444 145 Y HA 0.389 5.810 4.550 1.452 0.000 0.252 145 Y C 1.254 177.219 175.900 0.109 0.000 1.091 145 Y CA 0.213 58.316 58.100 0.005 0.000 1.276 145 Y CB 0.971 39.303 38.460 -0.213 0.000 1.170 145 Y HN 0.070 nan 8.280 nan 0.000 0.517 146 A N -0.403 122.502 122.820 0.142 0.000 2.571 146 A HA 0.483 5.628 4.320 1.376 0.000 0.274 146 A C -0.246 177.310 177.584 -0.046 0.000 1.196 146 A CA 0.008 52.048 52.037 0.004 0.000 0.957 146 A CB -0.094 18.768 19.000 -0.229 0.000 1.150 146 A HN -0.014 nan 8.150 nan 0.000 0.539 147 V N 0.821 120.715 119.914 -0.033 0.000 2.481 147 V HA 0.518 5.463 4.120 1.376 0.000 0.286 147 V C 0.397 176.473 176.094 -0.031 0.000 1.042 147 V CA 0.060 62.331 62.300 -0.047 0.000 0.928 147 V CB 0.991 32.780 31.823 -0.056 0.000 0.986 147 V HN 0.534 nan 8.190 nan 0.000 0.462 148 V N 0.000 119.895 119.914 -0.032 0.000 2.409 148 V HA 0.000 4.945 4.120 1.376 0.000 0.244 148 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 148 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 148 V HN 0.000 nan 8.190 nan 0.000 0.556