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 2p7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSXXXXFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR Y 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 I N 1.352 121.903 120.570 -0.033 0.000 2.471 2 I HA 0.137 4.307 4.170 -0.001 0.000 0.286 2 I C 1.124 177.219 176.117 -0.037 0.000 1.079 2 I CA 0.573 61.849 61.300 -0.039 0.000 1.398 2 I CB 1.029 39.002 38.000 -0.045 0.000 1.403 2 I HN 0.760 nan 8.210 nan 0.000 0.530 3 S N 4.151 119.827 115.700 -0.039 0.000 2.387 3 S HA 0.169 4.638 4.470 -0.001 0.000 0.226 3 S C 0.966 175.545 174.600 -0.035 0.000 1.026 3 S CA 0.876 59.055 58.200 -0.035 0.000 0.972 3 S CB 0.163 63.340 63.200 -0.039 0.000 0.814 3 S HN 0.993 nan 8.310 nan 0.000 0.477 4 G N 0.226 109.000 108.800 -0.044 0.000 2.368 4 G HA2 0.293 4.252 3.960 -0.001 0.000 0.269 4 G HA3 0.293 4.252 3.960 -0.001 0.000 0.269 4 G C -1.967 172.899 174.900 -0.056 0.000 1.291 4 G CA -0.940 44.135 45.100 -0.042 0.000 0.903 4 G HN 0.193 nan 8.290 nan 0.000 0.483 5 L N 1.278 122.471 121.223 -0.049 0.000 2.367 5 L HA 0.684 5.023 4.340 -0.001 0.000 0.275 5 L C 1.606 178.440 176.870 -0.061 0.000 1.129 5 L CA 1.150 55.953 54.840 -0.062 0.000 0.839 5 L CB 1.486 43.519 42.059 -0.042 0.000 1.133 5 L HN 0.772 nan 8.230 nan 0.000 0.453 6 S N 3.899 119.536 115.700 -0.106 0.000 2.384 6 S HA 0.182 4.651 4.470 -0.001 0.000 0.217 6 S C 0.159 174.774 174.600 0.025 0.000 1.041 6 S CA 0.681 58.831 58.200 -0.083 0.000 0.948 6 S CB -0.094 63.042 63.200 -0.106 0.000 0.872 6 S HN 0.896 nan 8.310 nan 0.000 0.512 7 H N -1.602 117.425 119.070 -0.072 0.000 2.904 7 H HA 0.421 4.977 4.556 -0.001 0.000 0.290 7 H C -1.739 173.577 175.328 -0.020 0.000 1.437 7 H CA -0.927 55.115 56.048 -0.009 0.000 1.147 7 H CB 0.024 29.758 29.762 -0.046 0.000 1.824 7 H HN 0.273 nan 8.280 nan 0.000 0.505 8 I N 1.416 122.056 120.570 0.116 0.000 2.465 8 I HA 0.320 4.489 4.170 -0.001 0.000 0.291 8 I C -0.381 175.813 176.117 0.128 0.000 1.014 8 I CA -0.524 60.799 61.300 0.038 0.000 1.093 8 I CB 2.239 40.253 38.000 0.023 0.000 1.267 8 I HN 0.497 nan 8.210 nan 0.000 0.431 9 T N 7.053 121.660 114.554 0.088 0.000 2.779 9 T HA 0.625 4.974 4.350 -0.001 0.000 0.280 9 T C -0.359 174.381 174.700 0.067 0.000 0.987 9 T CA -0.456 61.716 62.100 0.120 0.000 0.966 9 T CB 0.948 69.898 68.868 0.137 0.000 0.933 9 T HN 0.263 nan 8.240 nan 0.000 0.442 10 L N 4.000 125.265 121.223 0.069 0.000 2.365 10 L HA 0.609 4.949 4.340 -0.001 0.000 0.273 10 L C -0.568 176.387 176.870 0.141 0.000 1.000 10 L CA -1.258 53.580 54.840 -0.004 0.000 0.819 10 L CB 1.718 43.621 42.059 -0.259 0.000 1.284 10 L HN 0.380 nan 8.230 nan 0.000 0.418 11 I N 3.984 124.694 120.570 0.233 0.000 2.359 11 I HA 0.496 4.665 4.170 -0.001 0.000 0.294 11 I C 0.028 176.322 176.117 0.295 0.000 0.987 11 I CA -0.562 60.875 61.300 0.228 0.000 1.225 11 I CB 1.739 39.845 38.000 0.177 0.000 1.366 11 I HN 0.315 nan 8.210 nan 0.000 0.466 12 V N 4.005 124.061 119.914 0.237 0.000 2.925 12 V HA 0.514 4.633 4.120 -0.001 0.000 0.311 12 V C 0.707 176.898 176.094 0.160 0.000 1.104 12 V CA -0.931 61.507 62.300 0.230 0.000 0.954 12 V CB 2.006 33.989 31.823 0.266 0.000 1.022 12 V HN 0.823 nan 8.190 nan 0.000 0.427 13 K N 0.609 121.087 120.400 0.130 0.000 2.288 13 K HA 0.090 4.410 4.320 -0.001 0.000 0.201 13 K C 0.120 176.770 176.600 0.083 0.000 1.048 13 K CA 1.168 57.509 56.287 0.091 0.000 0.956 13 K CB 0.205 32.744 32.500 0.064 0.000 0.746 13 K HN 0.703 nan 8.250 nan 0.000 0.461 14 D N 0.846 121.306 120.400 0.100 0.000 2.421 14 D HA 0.079 4.718 4.640 -0.001 0.000 0.254 14 D C 0.220 176.594 176.300 0.123 0.000 1.238 14 D CA -0.500 53.548 54.000 0.079 0.000 0.919 14 D CB 1.677 42.491 40.800 0.024 0.000 1.152 14 D HN 0.004 nan 8.370 nan 0.000 0.552 15 L N 4.804 126.103 121.223 0.127 0.000 2.046 15 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 15 L C 1.556 178.528 176.870 0.171 0.000 1.077 15 L CA 1.694 56.633 54.840 0.165 0.000 0.747 15 L CB -0.380 41.770 42.059 0.150 0.000 0.896 15 L HN 0.351 nan 8.230 nan 0.000 0.432 16 N N -0.179 118.594 118.700 0.123 0.000 2.142 16 N HA -0.216 4.524 4.740 -0.001 0.000 0.186 16 N C 1.821 177.406 175.510 0.124 0.000 1.023 16 N CA 1.328 54.447 53.050 0.116 0.000 0.852 16 N CB -0.257 38.272 38.487 0.070 0.000 0.998 16 N HN 0.428 nan 8.380 nan 0.000 0.424 17 K N 0.599 121.054 120.400 0.091 0.000 2.057 17 K HA -0.036 4.283 4.320 -0.001 0.000 0.206 17 K C 1.651 178.417 176.600 0.277 0.000 1.050 17 K CA 1.294 57.619 56.287 0.064 0.000 0.935 17 K CB 0.018 32.432 32.500 -0.143 0.000 0.715 17 K HN 0.042 nan 8.250 nan 0.000 0.439 18 T N 0.255 115.002 114.554 0.321 0.000 2.777 18 T HA -0.096 4.254 4.350 -0.001 0.000 0.266 18 T C 1.725 176.614 174.700 0.314 0.000 1.040 18 T CA 1.707 64.057 62.100 0.418 0.000 1.141 18 T CB -0.335 68.727 68.868 0.322 0.000 0.868 18 T HN 0.327 nan 8.240 nan 0.000 0.444 19 T N 2.045 116.732 114.554 0.221 0.000 2.699 19 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 19 T C 2.353 177.120 174.700 0.113 0.000 1.036 19 T CA 1.315 63.497 62.100 0.136 0.000 1.147 19 T CB -0.546 68.508 68.868 0.311 0.000 0.862 19 T HN 0.446 nan 8.240 nan 0.000 0.446 20 A N 0.923 123.854 122.820 0.185 0.000 1.902 20 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 20 A C 2.008 179.700 177.584 0.181 0.000 1.181 20 A CA 1.505 53.639 52.037 0.162 0.000 0.623 20 A CB -0.994 18.105 19.000 0.164 0.000 0.818 20 A HN 0.502 nan 8.150 nan 0.000 0.443 21 F N 0.768 120.808 119.950 0.150 0.000 2.069 21 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 21 F C 1.936 177.746 175.800 0.018 0.000 1.113 21 F CA 2.009 60.082 58.000 0.123 0.000 1.214 21 F CB -0.382 38.732 39.000 0.190 0.000 0.978 21 F HN 0.149 nan 8.300 nan 0.000 0.474 22 L N -0.148 121.081 121.223 0.010 0.000 2.046 22 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 22 L C 2.533 179.320 176.870 -0.139 0.000 1.077 22 L CA 1.597 56.366 54.840 -0.117 0.000 0.747 22 L CB -0.909 40.936 42.059 -0.356 0.000 0.896 22 L HN 0.267 nan 8.230 nan 0.000 0.432 23 Q N -0.415 119.315 119.800 -0.116 0.000 2.119 23 Q HA -0.160 4.180 4.340 -0.001 0.000 0.201 23 Q C 1.996 177.944 176.000 -0.086 0.000 0.972 23 Q CA 1.208 56.981 55.803 -0.051 0.000 0.847 23 Q CB -0.082 28.670 28.738 0.024 0.000 0.903 23 Q HN 0.494 nan 8.270 nan 0.000 0.433 24 N N 0.593 119.217 118.700 -0.127 0.000 2.092 24 N HA -0.059 4.681 4.740 -0.001 0.000 0.189 24 N C 1.826 177.170 175.510 -0.278 0.000 1.040 24 N CA 1.123 54.072 53.050 -0.167 0.000 0.845 24 N CB -0.089 38.315 38.487 -0.139 0.000 1.017 24 N HN 0.206 nan 8.380 nan 0.000 0.426 25 I N -0.664 119.620 120.570 -0.477 0.000 2.333 25 I HA -0.118 4.052 4.170 -0.001 0.000 0.246 25 I C 0.847 176.580 176.117 -0.640 0.000 1.106 25 I CA 0.968 61.855 61.300 -0.688 0.000 1.411 25 I CB -0.110 37.169 38.000 -1.202 0.000 1.082 25 I HN -0.028 nan 8.210 nan 0.000 0.420 26 F N 0.427 120.172 119.950 -0.342 0.000 2.664 26 F HA 0.249 4.775 4.527 -0.001 0.000 0.303 26 F C 0.683 176.359 175.800 -0.206 0.000 1.092 26 F CA -0.149 57.666 58.000 -0.308 0.000 1.305 26 F CB -0.546 38.176 39.000 -0.465 0.000 1.054 26 F HN 0.054 nan 8.300 nan 0.000 0.565 27 N N 0.708 119.387 118.700 -0.034 0.000 2.721 27 N HA -0.199 4.540 4.740 -0.001 0.000 0.249 27 N C 0.139 175.654 175.510 0.008 0.000 1.072 27 N CA -0.099 52.938 53.050 -0.022 0.000 0.710 27 N CB -0.666 37.811 38.487 -0.017 0.000 0.993 27 N HN 0.295 nan 8.380 nan 0.000 0.547 28 A N 1.141 123.967 122.820 0.010 0.000 2.511 28 A HA 0.118 4.437 4.320 -0.001 0.000 0.242 28 A C 0.597 178.266 177.584 0.142 0.000 1.069 28 A CA 0.271 52.333 52.037 0.041 0.000 0.763 28 A CB 0.384 19.336 19.000 -0.081 0.000 1.001 28 A HN 0.409 nan 8.150 nan 0.000 0.498 29 E N 2.367 122.654 120.200 0.146 0.000 2.092 29 E HA 0.237 4.587 4.350 -0.001 0.000 0.271 29 E C -0.262 176.405 176.600 0.111 0.000 0.919 29 E CA -0.366 56.097 56.400 0.106 0.000 0.760 29 E CB 0.542 30.247 29.700 0.007 0.000 1.106 29 E HN 0.733 nan 8.360 nan 0.000 0.408 30 E N 4.571 124.831 120.200 0.099 0.000 2.376 30 E HA 0.030 4.379 4.350 -0.001 0.000 0.266 30 E C 0.247 176.726 176.600 -0.201 0.000 1.009 30 E CA 0.202 56.444 56.400 -0.262 0.000 0.902 30 E CB 0.631 30.172 29.700 -0.266 0.000 0.972 30 E HN 0.687 nan 8.360 nan 0.000 0.439 31 I N 4.317 124.748 120.570 -0.233 0.000 4.240 31 I HA 0.168 4.338 4.170 -0.001 0.000 0.331 31 I C -0.741 175.379 176.117 0.005 0.000 1.381 31 I CA -0.317 60.914 61.300 -0.115 0.000 1.136 31 I CB 0.535 38.422 38.000 -0.189 0.000 1.137 31 I HN 0.492 nan 8.210 nan 0.000 0.411 32 Y N 0.346 120.495 120.300 -0.251 0.000 2.565 32 Y HA 0.574 5.123 4.550 -0.001 0.000 0.330 32 Y C -1.358 174.289 175.900 -0.420 0.000 1.150 32 Y CA -0.945 56.972 58.100 -0.306 0.000 1.055 32 Y CB 1.832 40.068 38.460 -0.372 0.000 1.337 32 Y HN -0.196 nan 8.280 nan 0.000 0.457 33 S N 3.459 118.363 115.700 -1.327 0.000 2.572 33 S HA 0.595 5.065 4.470 -0.001 0.000 0.274 33 S C -0.947 173.004 174.600 -1.082 0.000 1.150 33 S CA -0.177 57.453 58.200 -0.949 0.000 0.944 33 S CB 0.661 63.572 63.200 -0.481 0.000 1.071 33 S HN 1.115 nan 8.310 nan 0.000 0.479 40 S N 1.952 117.666 115.700 0.023 0.000 2.503 40 S HA 0.760 5.229 4.470 -0.001 0.000 0.301 40 S C 0.699 175.325 174.600 0.043 0.000 1.087 40 S CA -0.372 57.854 58.200 0.043 0.000 1.042 40 S CB 1.586 64.809 63.200 0.038 0.000 1.043 40 S HN 0.943 nan 8.310 nan 0.000 0.489 41 L N 2.999 124.255 121.223 0.055 0.000 2.610 41 L HA 0.336 4.676 4.340 -0.001 0.000 0.232 41 L C 1.007 177.913 176.870 0.059 0.000 1.149 41 L CA 0.473 55.343 54.840 0.051 0.000 0.872 41 L CB -0.874 41.216 42.059 0.052 0.000 0.992 41 L HN 0.794 nan 8.230 nan 0.000 0.447 42 S N -0.017 115.723 115.700 0.067 0.000 2.586 42 S HA 0.474 4.943 4.470 -0.001 0.000 0.277 42 S C -0.774 173.871 174.600 0.075 0.000 1.131 42 S CA -0.788 57.457 58.200 0.075 0.000 0.848 42 S CB 0.992 64.250 63.200 0.096 0.000 1.091 42 S HN -0.110 nan 8.310 nan 0.000 0.453 43 K N 2.326 122.769 120.400 0.071 0.000 2.338 43 K HA 0.491 4.810 4.320 -0.001 0.000 0.290 43 K C -0.153 176.506 176.600 0.099 0.000 1.069 43 K CA 0.204 56.528 56.287 0.061 0.000 0.941 43 K CB -0.296 32.238 32.500 0.057 0.000 1.023 43 K HN 0.737 nan 8.250 nan 0.000 0.477 44 E N 2.402 122.655 120.200 0.087 0.000 2.430 44 E HA 0.496 4.845 4.350 -0.001 0.000 0.279 44 E C -1.194 175.441 176.600 0.058 0.000 1.003 44 E CA -1.197 55.299 56.400 0.160 0.000 0.801 44 E CB 1.539 31.405 29.700 0.276 0.000 1.313 44 E HN 0.268 nan 8.360 nan 0.000 0.459 45 K N 1.133 121.637 120.400 0.172 0.000 2.498 45 K HA 0.440 4.760 4.320 -0.001 0.000 0.254 45 K C -1.454 175.322 176.600 0.292 0.000 0.933 45 K CA -0.638 55.632 56.287 -0.028 0.000 0.806 45 K CB 2.082 34.514 32.500 -0.114 0.000 1.301 45 K HN 0.412 nan 8.250 nan 0.000 0.432 46 F N 2.522 122.403 119.950 -0.115 0.000 2.444 46 F HA 0.499 5.025 4.527 -0.001 0.000 0.342 46 F C -0.271 175.308 175.800 -0.367 0.000 1.121 46 F CA -1.115 56.870 58.000 -0.026 0.000 0.997 46 F CB 0.989 40.083 39.000 0.158 0.000 1.130 46 F HN 0.268 nan 8.300 nan 0.000 0.454 47 F N 2.608 122.655 119.950 0.162 0.000 2.579 47 F HA 0.537 5.063 4.527 -0.001 0.000 0.324 47 F C -0.673 175.024 175.800 -0.172 0.000 1.058 47 F CA -1.181 56.811 58.000 -0.013 0.000 0.944 47 F CB 1.634 40.641 39.000 0.011 0.000 1.245 47 F HN 0.164 nan 8.300 nan 0.000 0.477 48 L N 3.476 124.664 121.223 -0.059 0.000 2.280 48 L HA 0.586 4.925 4.340 -0.001 0.000 0.287 48 L C -1.010 175.824 176.870 -0.061 0.000 1.023 48 L CA -0.166 54.543 54.840 -0.219 0.000 0.819 48 L CB 0.476 42.335 42.059 -0.333 0.000 1.212 48 L HN 0.440 nan 8.230 nan 0.000 0.420 49 I N 6.217 126.764 120.570 -0.038 0.000 2.420 49 I HA 0.434 4.603 4.170 -0.001 0.000 0.282 49 I C 0.729 176.852 176.117 0.011 0.000 1.019 49 I CA -0.825 60.441 61.300 -0.057 0.000 1.130 49 I CB 1.482 39.360 38.000 -0.203 0.000 1.262 49 I HN 0.824 nan 8.210 nan 0.000 0.454 50 A N 4.713 127.542 122.820 0.015 0.000 2.687 50 A HA -0.097 4.222 4.320 -0.001 0.000 0.299 50 A C 1.464 179.103 177.584 0.092 0.000 1.497 50 A CA 0.977 53.053 52.037 0.064 0.000 0.751 50 A CB -1.783 17.282 19.000 0.108 0.000 1.048 50 A HN 1.773 nan 8.150 nan 0.000 0.464 51 G N -2.683 106.155 108.800 0.063 0.000 2.212 51 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.266 51 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.266 51 G C 0.168 175.160 174.900 0.154 0.000 0.978 51 G CA 0.648 45.805 45.100 0.094 0.000 0.632 51 G HN 1.549 nan 8.290 nan 0.000 0.537 52 L N -0.524 120.790 121.223 0.151 0.000 2.307 52 L HA 0.618 4.957 4.340 -0.001 0.000 0.282 52 L C 0.122 177.119 176.870 0.211 0.000 1.051 52 L CA -1.164 53.809 54.840 0.222 0.000 0.804 52 L CB 0.823 43.015 42.059 0.222 0.000 1.197 52 L HN 0.087 nan 8.230 nan 0.000 0.431 53 W N 4.195 125.544 121.300 0.082 0.000 2.335 53 W HA 0.414 5.074 4.660 -0.001 0.000 0.306 53 W C -0.319 176.258 176.519 0.097 0.000 1.216 53 W CA -0.260 57.131 57.345 0.076 0.000 1.237 53 W CB 0.663 30.133 29.460 0.017 0.000 1.243 53 W HN 0.106 nan 8.180 nan 0.000 0.493 54 I N 4.415 125.150 120.570 0.275 0.000 2.406 54 I HA 0.189 4.358 4.170 -0.001 0.000 0.290 54 I C -0.318 175.982 176.117 0.305 0.000 0.999 54 I CA -1.214 60.240 61.300 0.256 0.000 1.124 54 I CB 1.015 39.137 38.000 0.204 0.000 1.289 54 I HN 0.328 nan 8.210 nan 0.000 0.441 55 C N 8.105 127.543 119.300 0.230 0.000 2.303 55 C HA 0.668 5.128 4.460 -0.001 0.000 0.326 55 C C -0.256 174.926 174.990 0.320 0.000 1.285 55 C CA -0.395 58.773 59.018 0.250 0.000 1.675 55 C CB -0.129 27.592 27.740 -0.033 0.000 2.289 55 C HN 0.559 nan 8.230 nan 0.000 0.512 56 I N 6.914 127.746 120.570 0.438 0.000 2.404 56 I HA 0.490 4.660 4.170 -0.001 0.000 0.293 56 I C -0.040 176.273 176.117 0.326 0.000 0.992 56 I CA -0.497 61.016 61.300 0.354 0.000 1.149 56 I CB 1.443 39.689 38.000 0.410 0.000 1.315 56 I HN 0.700 nan 8.210 nan 0.000 0.446 57 M N 4.271 124.023 119.600 0.253 0.000 2.327 57 M HA 0.348 4.828 4.480 -0.001 0.000 0.298 57 M C -0.209 176.200 176.300 0.182 0.000 1.065 57 M CA -0.588 54.842 55.300 0.216 0.000 0.916 57 M CB 2.900 35.618 32.600 0.196 0.000 1.630 57 M HN 0.470 nan 8.290 nan 0.000 0.442 58 E N 1.274 121.567 120.200 0.155 0.000 2.338 58 E HA 0.586 4.935 4.350 -0.001 0.000 0.272 58 E C -0.375 176.291 176.600 0.111 0.000 1.029 58 E CA 0.007 56.485 56.400 0.130 0.000 0.872 58 E CB 0.932 30.696 29.700 0.107 0.000 1.015 58 E HN 0.832 nan 8.360 nan 0.000 0.417 59 G N 3.015 111.877 108.800 0.103 0.000 2.489 59 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.291 59 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.291 59 G C -0.354 174.590 174.900 0.073 0.000 1.487 59 G CA -0.271 44.879 45.100 0.084 0.000 0.795 59 G HN 0.603 nan 8.290 nan 0.000 0.513 60 D N -0.093 120.341 120.400 0.056 0.000 2.194 60 D HA 0.012 4.651 4.640 -0.001 0.000 0.204 60 D C 1.431 177.755 176.300 0.040 0.000 0.964 60 D CA 1.089 55.115 54.000 0.043 0.000 0.846 60 D CB 0.096 40.916 40.800 0.033 0.000 0.962 60 D HN 0.383 nan 8.370 nan 0.000 0.490 61 S N 0.049 115.777 115.700 0.046 0.000 2.642 61 S HA 0.104 4.574 4.470 -0.001 0.000 0.308 61 S C -0.237 174.381 174.600 0.030 0.000 1.255 61 S CA -0.084 58.140 58.200 0.040 0.000 1.057 61 S CB 0.467 63.699 63.200 0.053 0.000 0.785 61 S HN 0.357 nan 8.310 nan 0.000 0.500 62 L N 4.012 125.239 121.223 0.008 0.000 2.446 62 L HA 0.456 4.796 4.340 -0.001 0.000 0.268 62 L C -0.616 176.235 176.870 -0.033 0.000 0.975 62 L CA -0.446 54.380 54.840 -0.024 0.000 0.848 62 L CB 1.838 43.882 42.059 -0.025 0.000 1.225 62 L HN 0.618 nan 8.230 nan 0.000 0.410 63 Q N 3.082 122.851 119.800 -0.052 0.000 2.327 63 Q HA 0.293 4.633 4.340 -0.001 0.000 0.254 63 Q C -0.282 175.688 176.000 -0.050 0.000 0.952 63 Q CA -0.101 55.679 55.803 -0.037 0.000 0.884 63 Q CB 0.922 29.644 28.738 -0.026 0.000 1.224 63 Q HN 0.626 nan 8.270 nan 0.000 0.422 64 E N 3.792 123.976 120.200 -0.028 0.000 2.404 64 E HA 0.041 4.390 4.350 -0.001 0.000 0.261 64 E C -0.787 175.804 176.600 -0.015 0.000 1.074 64 E CA -0.100 56.285 56.400 -0.027 0.000 0.917 64 E CB 0.482 30.173 29.700 -0.014 0.000 0.965 64 E HN 0.567 nan 8.360 nan 0.000 0.433 65 R N 0.824 121.316 120.500 -0.013 0.000 2.489 65 R HA 0.177 4.517 4.340 -0.001 0.000 0.287 65 R C 0.243 176.586 176.300 0.072 0.000 1.053 65 R CA 0.730 56.856 56.100 0.043 0.000 1.036 65 R CB 0.341 30.654 30.300 0.023 0.000 0.966 65 R HN 0.838 nan 8.270 nan 0.000 0.432 66 T N -1.588 113.030 114.554 0.107 0.000 2.731 66 T HA 0.097 4.446 4.350 -0.001 0.000 0.300 66 T C -0.292 174.508 174.700 0.168 0.000 1.283 66 T CA -0.761 61.407 62.100 0.112 0.000 1.005 66 T CB 0.609 69.522 68.868 0.076 0.000 1.420 66 T HN 0.515 nan 8.240 nan 0.000 0.503 67 Y N 1.075 121.386 120.300 0.018 0.000 2.490 67 Y HA 0.364 4.914 4.550 -0.001 0.000 0.281 67 Y C 0.765 176.779 175.900 0.189 0.000 1.174 67 Y CA -1.011 57.115 58.100 0.043 0.000 1.295 67 Y CB -0.461 38.007 38.460 0.013 0.000 1.062 67 Y HN 0.522 nan 8.280 nan 0.000 0.522 68 N N 2.864 121.609 118.700 0.075 0.000 2.452 68 N HA 0.031 4.770 4.740 -0.001 0.000 0.266 68 N C -0.507 174.984 175.510 -0.033 0.000 1.209 68 N CA 0.793 53.826 53.050 -0.028 0.000 0.929 68 N CB 0.144 38.618 38.487 -0.020 0.000 1.063 68 N HN 0.504 nan 8.380 nan 0.000 0.472 69 H N 0.101 118.996 119.070 -0.292 0.000 2.917 69 H HA 0.385 4.940 4.556 -0.001 0.000 0.299 69 H C -1.328 173.812 175.328 -0.313 0.000 1.418 69 H CA -0.704 55.151 56.048 -0.321 0.000 1.138 69 H CB 0.563 30.104 29.762 -0.368 0.000 1.830 69 H HN 0.205 nan 8.280 nan 0.000 0.514 70 I N 1.268 121.667 120.570 -0.286 0.000 2.412 70 I HA 0.579 4.748 4.170 -0.001 0.000 0.296 70 I C 0.012 175.974 176.117 -0.259 0.000 0.987 70 I CA -0.776 60.306 61.300 -0.364 0.000 1.180 70 I CB 1.705 39.497 38.000 -0.347 0.000 1.340 70 I HN 0.722 nan 8.210 nan 0.000 0.455 71 A N 6.519 129.117 122.820 -0.368 0.000 2.318 71 A HA 0.777 5.097 4.320 -0.001 0.000 0.317 71 A C -1.024 176.392 177.584 -0.281 0.000 1.159 71 A CA -0.341 51.585 52.037 -0.184 0.000 0.799 71 A CB 0.447 19.376 19.000 -0.119 0.000 1.194 71 A HN 0.517 nan 8.150 nan 0.000 0.479 72 F N 0.317 120.298 119.950 0.052 0.000 2.403 72 F HA 0.556 5.082 4.527 -0.001 0.000 0.326 72 F C 0.716 176.530 175.800 0.024 0.000 1.081 72 F CA -0.282 57.741 58.000 0.039 0.000 1.041 72 F CB 1.577 40.616 39.000 0.066 0.000 1.234 72 F HN 0.624 nan 8.300 nan 0.000 0.503 73 Q N 2.921 122.847 119.800 0.210 0.000 2.257 73 Q HA 0.649 4.988 4.340 -0.001 0.000 0.255 73 Q C -1.010 175.022 176.000 0.054 0.000 0.920 73 Q CA -0.328 55.535 55.803 0.099 0.000 0.927 73 Q CB 1.013 29.793 28.738 0.069 0.000 1.229 73 Q HN 0.560 nan 8.270 nan 0.000 0.433 74 I N -0.763 119.805 120.570 -0.003 0.000 3.174 74 I HA 0.567 4.736 4.170 -0.001 0.000 0.313 74 I C -0.887 175.225 176.117 -0.008 0.000 1.155 74 I CA -1.398 59.894 61.300 -0.014 0.000 0.977 74 I CB 2.027 39.973 38.000 -0.090 0.000 1.248 74 I HN 0.366 nan 8.210 nan 0.000 0.453 75 Q N 1.346 121.161 119.800 0.025 0.000 2.221 75 Q HA 0.288 4.627 4.340 -0.001 0.000 0.242 75 Q C 0.906 176.913 176.000 0.011 0.000 0.940 75 Q CA -0.383 55.426 55.803 0.009 0.000 0.896 75 Q CB 1.643 30.394 28.738 0.022 0.000 1.226 75 Q HN 0.862 nan 8.270 nan 0.000 0.463 76 S N 1.433 117.130 115.700 -0.006 0.000 2.365 76 S HA -0.225 4.244 4.470 -0.001 0.000 0.225 76 S C 1.065 175.677 174.600 0.020 0.000 1.039 76 S CA 2.057 60.257 58.200 0.001 0.000 1.033 76 S CB 0.140 63.337 63.200 -0.005 0.000 0.887 76 S HN 0.590 nan 8.310 nan 0.000 0.447 77 E N 1.207 121.418 120.200 0.020 0.000 2.267 77 E HA -0.108 4.241 4.350 -0.001 0.000 0.197 77 E C 1.754 178.372 176.600 0.031 0.000 0.998 77 E CA 1.293 57.705 56.400 0.020 0.000 0.830 77 E CB -0.263 29.444 29.700 0.012 0.000 0.751 77 E HN 0.724 nan 8.360 nan 0.000 0.491 78 E N 0.172 120.409 120.200 0.062 0.000 2.478 78 E HA 0.007 4.356 4.350 -0.001 0.000 0.194 78 E C 1.628 178.325 176.600 0.161 0.000 1.045 78 E CA 0.093 56.560 56.400 0.111 0.000 0.868 78 E CB 0.263 30.096 29.700 0.221 0.000 0.885 78 E HN 0.069 nan 8.360 nan 0.000 0.505 79 V N 2.149 122.127 119.914 0.107 0.000 2.252 79 V HA -0.309 3.810 4.120 -0.001 0.000 0.249 79 V C 1.725 177.869 176.094 0.084 0.000 1.056 79 V CA 2.210 64.571 62.300 0.101 0.000 1.022 79 V CB -0.400 31.461 31.823 0.062 0.000 0.641 79 V HN 0.224 nan 8.190 nan 0.000 0.445 80 D N -0.354 120.072 120.400 0.043 0.000 2.104 80 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 80 D C 2.274 178.564 176.300 -0.016 0.000 0.994 80 D CA 1.305 55.313 54.000 0.014 0.000 0.830 80 D CB -0.289 40.512 40.800 0.001 0.000 0.959 80 D HN 0.556 nan 8.370 nan 0.000 0.452 81 E N -0.344 119.830 120.200 -0.045 0.000 2.058 81 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 81 E C 2.188 178.660 176.600 -0.214 0.000 0.997 81 E CA 0.843 57.156 56.400 -0.146 0.000 0.801 81 E CB -0.294 29.279 29.700 -0.211 0.000 0.746 81 E HN 0.463 nan 8.360 nan 0.000 0.450 82 Y N 1.104 121.337 120.300 -0.111 0.000 2.293 82 Y HA -0.154 4.395 4.550 -0.001 0.000 0.291 82 Y C 2.759 178.548 175.900 -0.186 0.000 1.137 82 Y CA 1.400 59.397 58.100 -0.172 0.000 1.202 82 Y CB -0.173 38.194 38.460 -0.154 0.000 0.990 82 Y HN 0.007 nan 8.280 nan 0.000 0.537 83 T N -0.335 114.233 114.554 0.024 0.000 2.746 83 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 83 T C 1.681 176.346 174.700 -0.058 0.000 1.039 83 T CA 1.498 63.591 62.100 -0.012 0.000 1.142 83 T CB -0.143 68.736 68.868 0.019 0.000 0.866 83 T HN 0.305 nan 8.240 nan 0.000 0.444 84 E N 1.115 121.273 120.200 -0.071 0.000 2.077 84 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 84 E C 2.519 179.049 176.600 -0.118 0.000 0.989 84 E CA 0.828 57.178 56.400 -0.083 0.000 0.800 84 E CB -0.196 29.451 29.700 -0.088 0.000 0.746 84 E HN 0.433 nan 8.360 nan 0.000 0.452 85 R N 0.256 120.653 120.500 -0.172 0.000 2.081 85 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 85 R C 2.383 178.551 176.300 -0.220 0.000 1.131 85 R CA 0.893 56.864 56.100 -0.215 0.000 0.960 85 R CB -0.220 29.899 30.300 -0.303 0.000 0.856 85 R HN 0.177 nan 8.270 nan 0.000 0.436 86 I N 1.191 121.608 120.570 -0.255 0.000 2.202 86 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 86 I C 2.446 178.489 176.117 -0.124 0.000 1.091 86 I CA 1.272 62.397 61.300 -0.292 0.000 1.368 86 I CB -1.029 36.728 38.000 -0.404 0.000 1.058 86 I HN 0.174 nan 8.210 nan 0.000 0.410 87 K N 1.502 121.853 120.400 -0.082 0.000 2.063 87 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 87 K C 2.182 178.769 176.600 -0.022 0.000 1.048 87 K CA 1.803 58.073 56.287 -0.028 0.000 0.928 87 K CB -0.054 32.432 32.500 -0.023 0.000 0.713 87 K HN 0.236 nan 8.250 nan 0.000 0.442 88 A N 1.118 123.909 122.820 -0.047 0.000 1.978 88 A HA -0.099 4.221 4.320 -0.001 0.000 0.220 88 A C 1.938 179.516 177.584 -0.011 0.000 1.170 88 A CA 1.268 53.283 52.037 -0.036 0.000 0.636 88 A CB -0.433 18.530 19.000 -0.061 0.000 0.810 88 A HN 0.367 nan 8.150 nan 0.000 0.448 89 L N -1.192 120.024 121.223 -0.011 0.000 2.591 89 L HA 0.191 4.531 4.340 -0.001 0.000 0.228 89 L C 1.682 178.615 176.870 0.106 0.000 1.133 89 L CA 0.412 55.282 54.840 0.049 0.000 0.880 89 L CB -0.367 41.720 42.059 0.047 0.000 1.033 89 L HN 0.559 nan 8.230 nan 0.000 0.450 90 G N 0.920 109.767 108.800 0.077 0.000 2.166 90 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 90 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 90 G C 0.379 175.366 174.900 0.146 0.000 0.986 90 G CA 0.527 45.688 45.100 0.101 0.000 0.683 90 G HN 0.280 nan 8.290 nan 0.000 0.527 91 V N 0.019 120.027 119.914 0.157 0.000 2.715 91 V HA 0.541 4.660 4.120 -0.001 0.000 0.299 91 V C 0.829 177.052 176.094 0.213 0.000 1.054 91 V CA 0.033 62.459 62.300 0.210 0.000 1.077 91 V CB 1.554 33.539 31.823 0.270 0.000 0.972 91 V HN 0.457 nan 8.190 nan 0.000 0.484 92 E N 6.018 126.373 120.200 0.258 0.000 2.366 92 E HA 0.225 4.574 4.350 -0.001 0.000 0.266 92 E C -0.468 176.355 176.600 0.372 0.000 1.015 92 E CA -0.072 56.496 56.400 0.280 0.000 0.906 92 E CB 0.535 30.399 29.700 0.274 0.000 0.979 92 E HN 0.799 nan 8.360 nan 0.000 0.443 93 M N 3.687 123.458 119.600 0.284 0.000 2.528 93 M HA 0.344 4.823 4.480 -0.001 0.000 0.321 93 M C -0.291 176.152 176.300 0.239 0.000 1.153 93 M CA -1.037 54.435 55.300 0.287 0.000 0.951 93 M CB 1.878 34.605 32.600 0.212 0.000 1.705 93 M HN 0.253 nan 8.290 nan 0.000 0.451 94 K N 2.546 123.085 120.400 0.231 0.000 2.118 94 K HA 0.544 4.863 4.320 -0.001 0.000 0.264 94 K C -2.208 174.476 176.600 0.139 0.000 1.000 94 K CA -1.308 55.073 56.287 0.156 0.000 0.929 94 K CB 0.369 32.911 32.500 0.071 0.000 1.021 94 K HN 0.445 nan 8.250 nan 0.000 0.463 95 P HA 0.101 nan 4.420 nan 0.000 0.279 95 P C -0.470 176.878 177.300 0.079 0.000 1.282 95 P CA -0.474 62.671 63.100 0.075 0.000 0.788 95 P CB 0.546 32.273 31.700 0.044 0.000 1.139 96 E N 0.522 120.769 120.200 0.079 0.000 2.465 96 E HA -0.053 4.297 4.350 -0.001 0.000 0.260 96 E C 0.066 176.696 176.600 0.050 0.000 0.980 96 E CA 0.032 56.487 56.400 0.091 0.000 0.927 96 E CB 0.410 30.154 29.700 0.073 0.000 0.934 96 E HN 0.231 nan 8.360 nan 0.000 0.459 97 R N 4.819 125.360 120.500 0.069 0.000 2.404 97 R HA 0.315 4.655 4.340 -0.001 0.000 0.291 97 R C -2.283 174.030 176.300 0.023 0.000 1.025 97 R CA -1.773 54.320 56.100 -0.012 0.000 0.991 97 R CB 0.762 31.019 30.300 -0.073 0.000 1.053 97 R HN 0.358 nan 8.270 nan 0.000 0.479 98 P HA 0.091 nan 4.420 nan 0.000 0.268 98 P C -1.020 176.296 177.300 0.026 0.000 1.205 98 P CA 0.197 63.300 63.100 0.005 0.000 0.771 98 P CB 0.672 32.361 31.700 -0.018 0.000 0.858 99 R N 0.714 121.239 120.500 0.042 0.000 2.837 99 R HA 0.636 4.976 4.340 -0.001 0.000 0.271 99 R C -0.603 175.725 176.300 0.047 0.000 0.993 99 R CA -1.206 54.928 56.100 0.057 0.000 0.931 99 R CB 1.811 32.161 30.300 0.084 0.000 1.206 99 R HN 0.286 nan 8.270 nan 0.000 0.474 100 V N -1.090 118.855 119.914 0.052 0.000 3.096 100 V HA 0.409 4.529 4.120 -0.001 0.000 0.319 100 V C -0.150 175.977 176.094 0.055 0.000 1.082 100 V CA -1.208 61.120 62.300 0.047 0.000 1.022 100 V CB 1.546 33.396 31.823 0.044 0.000 1.103 100 V HN 0.499 nan 8.190 nan 0.000 0.455 101 Q N 1.021 120.851 119.800 0.050 0.000 2.330 101 Q HA 0.366 4.705 4.340 -0.001 0.000 0.279 101 Q C 1.199 177.235 176.000 0.060 0.000 1.024 101 Q CA 1.122 56.955 55.803 0.051 0.000 0.900 101 Q CB 0.580 29.343 28.738 0.043 0.000 1.221 101 Q HN 1.650 nan 8.270 nan 0.000 0.396 102 G N 2.369 111.206 108.800 0.062 0.000 2.194 102 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.236 102 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.236 102 G C 0.102 175.055 174.900 0.087 0.000 0.987 102 G CA 0.269 45.410 45.100 0.068 0.000 0.635 102 G HN 0.556 nan 8.290 nan 0.000 0.520 103 E N 1.051 121.310 120.200 0.097 0.000 2.046 103 E HA 0.528 4.878 4.350 -0.001 0.000 0.279 103 E C 1.197 177.896 176.600 0.166 0.000 0.989 103 E CA -0.044 56.441 56.400 0.141 0.000 0.798 103 E CB 0.109 29.878 29.700 0.116 0.000 1.086 103 E HN 0.431 nan 8.360 nan 0.000 0.399 104 G N 3.801 112.730 108.800 0.214 0.000 2.716 104 G HA2 0.037 3.996 3.960 -0.001 0.000 0.251 104 G HA3 0.037 3.996 3.960 -0.001 0.000 0.251 104 G C -0.085 174.924 174.900 0.183 0.000 1.224 104 G CA -0.535 44.640 45.100 0.124 0.000 0.891 104 G HN 0.589 nan 8.290 nan 0.000 0.561 105 R N -0.608 119.951 120.500 0.099 0.000 2.641 105 R HA 0.458 4.797 4.340 -0.001 0.000 0.269 105 R C -0.279 176.114 176.300 0.154 0.000 1.074 105 R CA 0.173 56.345 56.100 0.120 0.000 1.133 105 R CB 0.788 31.130 30.300 0.071 0.000 1.029 105 R HN 0.405 nan 8.270 nan 0.000 0.488 106 S N 1.009 116.792 115.700 0.138 0.000 2.579 106 S HA 0.531 5.000 4.470 -0.001 0.000 0.272 106 S C -0.786 173.779 174.600 -0.058 0.000 1.141 106 S CA -0.738 57.467 58.200 0.009 0.000 0.843 106 S CB 1.624 64.753 63.200 -0.119 0.000 1.122 106 S HN 0.372 nan 8.310 nan 0.000 0.468 107 I N 1.882 122.354 120.570 -0.163 0.000 2.530 107 I HA 0.532 4.702 4.170 -0.001 0.000 0.297 107 I C -1.559 174.480 176.117 -0.130 0.000 1.011 107 I CA -0.696 60.607 61.300 0.005 0.000 1.107 107 I CB 1.510 39.581 38.000 0.117 0.000 1.285 107 I HN 0.570 nan 8.210 nan 0.000 0.436 108 Y N 5.463 125.878 120.300 0.192 0.000 2.442 108 Y HA 0.663 5.212 4.550 -0.001 0.000 0.344 108 Y C -0.455 175.552 175.900 0.179 0.000 0.976 108 Y CA -0.917 57.226 58.100 0.072 0.000 1.040 108 Y CB 1.846 40.275 38.460 -0.052 0.000 1.228 108 Y HN 0.443 nan 8.280 nan 0.000 0.451 109 F N -0.659 119.356 119.950 0.109 0.000 2.713 109 F HA 0.765 5.292 4.527 -0.001 0.000 0.311 109 F C -2.123 173.720 175.800 0.072 0.000 1.141 109 F CA -1.940 56.122 58.000 0.103 0.000 0.939 109 F CB 1.235 40.339 39.000 0.174 0.000 1.325 109 F HN 0.296 nan 8.300 nan 0.000 0.453 110 Y N 0.844 121.361 120.300 0.362 0.000 2.534 110 Y HA 0.426 4.975 4.550 -0.001 0.000 0.329 110 Y C 0.249 176.250 175.900 0.169 0.000 1.154 110 Y CA -0.458 57.773 58.100 0.218 0.000 1.192 110 Y CB 1.080 39.595 38.460 0.091 0.000 1.275 110 Y HN 0.765 nan 8.280 nan 0.000 0.491 111 D N -0.403 120.085 120.400 0.147 0.000 2.481 111 D HA 0.121 4.761 4.640 -0.001 0.000 0.283 111 D C -0.149 175.800 176.300 -0.587 0.000 1.192 111 D CA -0.312 53.252 54.000 -0.727 0.000 1.100 111 D CB -0.037 40.528 40.800 -0.392 0.000 1.166 111 D HN 0.433 nan 8.370 nan 0.000 0.584 112 F N -1.023 118.825 119.950 -0.171 0.000 2.660 112 F HA 0.303 4.829 4.527 -0.001 0.000 0.302 112 F C 0.487 176.268 175.800 -0.033 0.000 1.103 112 F CA -0.396 57.560 58.000 -0.072 0.000 1.340 112 F CB 0.321 39.280 39.000 -0.068 0.000 1.048 112 F HN -0.058 nan 8.300 nan 0.000 0.551 113 D N 0.409 120.855 120.400 0.078 0.000 2.952 113 D HA 0.068 4.708 4.640 -0.001 0.000 0.373 113 D C -0.239 175.880 176.300 -0.302 0.000 1.360 113 D CA -0.010 53.961 54.000 -0.047 0.000 0.788 113 D CB 0.018 40.844 40.800 0.043 0.000 1.192 113 D HN -0.008 nan 8.370 nan 0.000 0.462 114 N N 0.819 119.427 118.700 -0.153 0.000 2.708 114 N HA -0.201 4.538 4.740 -0.001 0.000 0.251 114 N C -0.655 174.823 175.510 -0.054 0.000 1.123 114 N CA 0.954 53.932 53.050 -0.120 0.000 0.739 114 N CB -1.907 36.482 38.487 -0.163 0.000 1.113 114 N HN 0.605 nan 8.380 nan 0.000 0.561 115 H N -0.137 118.998 119.070 0.107 0.000 2.652 115 H HA 0.401 4.956 4.556 -0.001 0.000 0.298 115 H C 0.361 175.560 175.328 -0.216 0.000 1.076 115 H CA -0.816 55.168 56.048 -0.107 0.000 1.360 115 H CB 0.917 30.547 29.762 -0.220 0.000 1.421 115 H HN 0.088 nan 8.280 nan 0.000 0.464 116 L N 4.436 125.529 121.223 -0.216 0.000 2.305 116 L HA 0.334 4.673 4.340 -0.001 0.000 0.281 116 L C -1.384 175.154 176.870 -0.555 0.000 1.085 116 L CA 0.125 54.676 54.840 -0.481 0.000 0.813 116 L CB -0.164 41.621 42.059 -0.458 0.000 1.157 116 L HN 0.433 nan 8.230 nan 0.000 0.436 117 F N 3.244 122.954 119.950 -0.400 0.000 2.522 117 F HA 0.541 5.068 4.527 -0.001 0.000 0.324 117 F C 0.102 175.672 175.800 -0.382 0.000 1.077 117 F CA -0.562 57.241 58.000 -0.328 0.000 0.944 117 F CB 1.729 40.480 39.000 -0.414 0.000 1.175 117 F HN 0.465 nan 8.300 nan 0.000 0.468 118 E N 3.063 123.314 120.200 0.084 0.000 2.248 118 E HA 0.540 4.889 4.350 -0.001 0.000 0.267 118 E C -1.794 174.848 176.600 0.070 0.000 0.877 118 E CA -0.635 55.705 56.400 -0.100 0.000 0.759 118 E CB 1.632 31.276 29.700 -0.094 0.000 1.182 118 E HN 0.613 nan 8.360 nan 0.000 0.418 119 L N 4.758 125.974 121.223 -0.012 0.000 2.318 119 L HA 0.351 4.690 4.340 -0.001 0.000 0.277 119 L C -0.202 176.676 176.870 0.013 0.000 1.008 119 L CA -0.628 54.238 54.840 0.043 0.000 0.846 119 L CB 1.255 43.285 42.059 -0.047 0.000 1.220 119 L HN 0.508 nan 8.230 nan 0.000 0.423 120 H N 2.624 121.661 119.070 -0.055 0.000 2.467 120 H HA 0.385 4.940 4.556 -0.001 0.000 0.326 120 H C 0.108 175.426 175.328 -0.016 0.000 1.094 120 H CA -0.355 55.664 56.048 -0.049 0.000 1.253 120 H CB 2.213 31.957 29.762 -0.030 0.000 1.439 120 H HN 0.756 nan 8.280 nan 0.000 0.479 121 A N 4.044 126.691 122.820 -0.289 0.000 2.267 121 A HA 0.227 4.546 4.320 -0.001 0.000 0.213 121 A C 1.241 178.562 177.584 -0.438 0.000 1.192 121 A CA 0.391 52.267 52.037 -0.268 0.000 0.851 121 A CB 0.074 19.013 19.000 -0.102 0.000 0.881 121 A HN 0.734 nan 8.150 nan 0.000 0.494 122 G N -0.561 107.630 108.800 -1.015 0.000 2.510 122 G HA2 0.475 4.435 3.960 -0.001 0.000 0.280 122 G HA3 0.475 4.435 3.960 -0.001 0.000 0.280 122 G C 0.069 174.758 174.900 -0.352 0.000 1.386 122 G CA 0.467 45.215 45.100 -0.587 0.000 1.047 122 G HN 0.654 nan 8.290 nan 0.000 0.527 123 T N -2.952 111.572 114.554 -0.048 0.000 2.883 123 T HA 0.408 4.758 4.350 -0.001 0.000 0.296 123 T C 0.842 175.599 174.700 0.095 0.000 1.117 123 T CA -0.562 61.554 62.100 0.027 0.000 1.006 123 T CB 1.659 70.532 68.868 0.008 0.000 1.191 123 T HN 0.453 nan 8.240 nan 0.000 0.508 124 L N 0.698 121.965 121.223 0.074 0.000 2.072 124 L HA 0.214 4.553 4.340 -0.001 0.000 0.205 124 L C 2.503 179.405 176.870 0.053 0.000 1.079 124 L CA 1.847 56.722 54.840 0.058 0.000 0.752 124 L CB -0.965 41.113 42.059 0.032 0.000 0.906 124 L HN 0.964 nan 8.230 nan 0.000 0.436 125 E N -0.568 119.661 120.200 0.048 0.000 2.058 125 E HA -0.317 4.033 4.350 -0.001 0.000 0.194 125 E C 2.049 178.686 176.600 0.060 0.000 0.997 125 E CA 1.443 57.874 56.400 0.051 0.000 0.801 125 E CB -0.006 29.717 29.700 0.038 0.000 0.746 125 E HN 0.565 nan 8.360 nan 0.000 0.450 126 E N 0.695 120.928 120.200 0.055 0.000 2.085 126 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 126 E C 2.025 178.670 176.600 0.075 0.000 0.994 126 E CA 1.420 57.855 56.400 0.057 0.000 0.801 126 E CB -0.189 29.540 29.700 0.048 0.000 0.743 126 E HN -0.002 nan 8.360 nan 0.000 0.453 127 R N 0.083 120.632 120.500 0.081 0.000 2.081 127 R HA -0.003 4.336 4.340 -0.001 0.000 0.235 127 R C 2.216 178.577 176.300 0.101 0.000 1.131 127 R CA 1.563 57.712 56.100 0.081 0.000 0.960 127 R CB -0.597 29.742 30.300 0.065 0.000 0.856 127 R HN 0.350 nan 8.270 nan 0.000 0.436 128 L N 0.185 121.477 121.223 0.115 0.000 2.270 128 L HA 0.022 4.361 4.340 -0.001 0.000 0.210 128 L C 2.487 179.523 176.870 0.276 0.000 1.104 128 L CA 0.779 55.763 54.840 0.240 0.000 0.804 128 L CB -0.510 41.669 42.059 0.200 0.000 0.937 128 L HN 0.187 nan 8.230 nan 0.000 0.450 129 K N 1.019 121.506 120.400 0.145 0.000 2.001 129 K HA -0.269 4.051 4.320 -0.001 0.000 0.214 129 K C 2.336 178.979 176.600 0.071 0.000 1.050 129 K CA 1.825 58.166 56.287 0.089 0.000 0.934 129 K CB -0.108 32.428 32.500 0.060 0.000 0.718 129 K HN 0.158 nan 8.250 nan 0.000 0.443 130 R N -0.057 120.496 120.500 0.088 0.000 2.070 130 R HA -0.177 4.162 4.340 -0.001 0.000 0.233 130 R C 1.183 177.530 176.300 0.078 0.000 1.137 130 R CA 1.179 57.320 56.100 0.069 0.000 0.945 130 R CB -0.710 29.636 30.300 0.077 0.000 0.845 130 R HN 0.228 nan 8.270 nan 0.000 0.430 131 Y N 0.000 120.309 120.300 0.016 0.000 2.660 131 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 131 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 131 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758