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 1t6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQEQRQQLLR SLEALIFSSE EPVNLQTLSQ ITAHKFTPSE LQEAVDELNR DATA SEQUENCE DYEATGRTFR IHAIAGGYRF LTEPEFADLV RQLLAPVIQR RLSRSMLEVL DATA SEQUENCE AVVAWHQPVT KGEIQQIRGA SPDYSIDRLL ARGLIEVRGR ADSPGRPLQY DATA SEQUENCE GTTEVFLDLF HL 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 Q N 0.973 120.764 119.800 -0.015 0.000 2.016 2 Q HA -0.150 4.196 4.340 0.010 0.000 0.200 2 Q C 1.306 177.295 176.000 -0.018 0.000 0.978 2 Q CA 1.652 57.445 55.803 -0.016 0.000 0.833 2 Q CB -0.073 28.657 28.738 -0.012 0.000 0.895 2 Q HN 0.372 nan 8.270 nan 0.000 0.427 3 E N 1.168 121.358 120.200 -0.016 0.000 2.085 3 E HA -0.236 4.120 4.350 0.010 0.000 0.194 3 E C 1.922 178.510 176.600 -0.021 0.000 0.994 3 E CA 1.393 57.784 56.400 -0.015 0.000 0.801 3 E CB -0.086 29.607 29.700 -0.012 0.000 0.743 3 E HN 0.333 nan 8.360 nan 0.000 0.453 4 Q N 0.108 119.893 119.800 -0.025 0.000 2.084 4 Q HA -0.206 4.140 4.340 0.010 0.000 0.202 4 Q C 2.285 178.253 176.000 -0.054 0.000 0.978 4 Q CA 1.272 57.054 55.803 -0.035 0.000 0.844 4 Q CB 0.023 28.741 28.738 -0.034 0.000 0.898 4 Q HN 0.029 nan 8.270 nan 0.000 0.426 5 R N -0.148 120.321 120.500 -0.052 0.000 2.073 5 R HA -0.148 4.198 4.340 0.010 0.000 0.234 5 R C 2.056 178.330 176.300 -0.042 0.000 1.134 5 R CA 1.704 57.768 56.100 -0.061 0.000 0.952 5 R CB -0.143 30.131 30.300 -0.044 0.000 0.850 5 R HN 0.410 nan 8.270 nan 0.000 0.433 6 Q N 0.351 120.134 119.800 -0.028 0.000 2.124 6 Q HA -0.193 4.153 4.340 0.010 0.000 0.202 6 Q C 1.950 177.942 176.000 -0.013 0.000 0.977 6 Q CA 1.471 57.263 55.803 -0.018 0.000 0.850 6 Q CB -0.406 28.323 28.738 -0.014 0.000 0.901 6 Q HN 0.331 nan 8.270 nan 0.000 0.429 7 Q N 0.677 120.467 119.800 -0.017 0.000 2.119 7 Q HA -0.013 4.333 4.340 0.010 0.000 0.201 7 Q C 1.966 177.962 176.000 -0.007 0.000 0.972 7 Q CA 0.885 56.682 55.803 -0.010 0.000 0.847 7 Q CB -0.317 28.414 28.738 -0.012 0.000 0.903 7 Q HN 0.379 nan 8.270 nan 0.000 0.433 8 L N -0.450 120.756 121.223 -0.027 0.000 2.083 8 L HA -0.159 4.187 4.340 0.010 0.000 0.209 8 L C 1.907 178.792 176.870 0.025 0.000 1.083 8 L CA 0.759 55.585 54.840 -0.023 0.000 0.752 8 L CB -0.216 41.768 42.059 -0.125 0.000 0.899 8 L HN 0.343 nan 8.230 nan 0.000 0.433 9 L N -0.195 121.033 121.223 0.010 0.000 2.056 9 L HA -0.192 4.154 4.340 0.010 0.000 0.207 9 L C 2.656 179.543 176.870 0.027 0.000 1.078 9 L CA 1.686 56.534 54.840 0.014 0.000 0.749 9 L CB -0.506 41.549 42.059 -0.007 0.000 0.901 9 L HN 0.106 nan 8.230 nan 0.000 0.433 10 R N -1.502 119.013 120.500 0.025 0.000 2.096 10 R HA -0.118 4.228 4.340 0.010 0.000 0.235 10 R C 2.284 178.610 176.300 0.043 0.000 1.127 10 R CA 1.461 57.582 56.100 0.035 0.000 0.968 10 R CB -0.328 29.983 30.300 0.018 0.000 0.861 10 R HN 0.324 nan 8.270 nan 0.000 0.440 11 S N 0.990 116.714 115.700 0.041 0.000 2.368 11 S HA -0.080 4.396 4.470 0.010 0.000 0.224 11 S C 1.923 176.562 174.600 0.065 0.000 1.029 11 S CA 0.958 59.189 58.200 0.051 0.000 0.988 11 S CB -0.161 63.072 63.200 0.054 0.000 0.838 11 S HN 0.202 nan 8.310 nan 0.000 0.462 12 L N 1.315 122.572 121.223 0.056 0.000 2.017 12 L HA -0.165 4.181 4.340 0.010 0.000 0.208 12 L C 2.757 179.676 176.870 0.081 0.000 1.073 12 L CA 1.586 56.440 54.840 0.023 0.000 0.745 12 L CB -0.562 41.461 42.059 -0.060 0.000 0.894 12 L HN 0.408 nan 8.230 nan 0.000 0.432 13 E N 0.474 120.749 120.200 0.126 0.000 2.058 13 E HA -0.285 4.071 4.350 0.010 0.000 0.194 13 E C 2.198 178.954 176.600 0.259 0.000 0.997 13 E CA 1.449 58.005 56.400 0.261 0.000 0.801 13 E CB -0.054 29.799 29.700 0.256 0.000 0.746 13 E HN 0.447 nan 8.360 nan 0.000 0.450 14 A N 0.916 123.816 122.820 0.133 0.000 1.908 14 A HA -0.158 4.168 4.320 0.010 0.000 0.218 14 A C 2.233 179.914 177.584 0.163 0.000 1.181 14 A CA 1.358 53.455 52.037 0.101 0.000 0.627 14 A CB -0.639 18.387 19.000 0.042 0.000 0.818 14 A HN 0.330 nan 8.150 nan 0.000 0.445 15 L N -0.687 120.618 121.223 0.138 0.000 2.005 15 L HA -0.137 4.209 4.340 0.010 0.000 0.207 15 L C 2.502 179.469 176.870 0.162 0.000 1.072 15 L CA 1.297 56.211 54.840 0.123 0.000 0.744 15 L CB -0.505 41.605 42.059 0.085 0.000 0.895 15 L HN 0.358 nan 8.230 nan 0.000 0.433 16 I N -0.965 119.727 120.570 0.202 0.000 2.286 16 I HA -0.334 3.842 4.170 0.010 0.000 0.248 16 I C 2.479 178.831 176.117 0.391 0.000 1.115 16 I CA 1.500 62.952 61.300 0.252 0.000 1.392 16 I CB -0.307 37.817 38.000 0.207 0.000 1.065 16 I HN 0.159 nan 8.210 nan 0.000 0.418 17 F N 1.418 121.538 119.950 0.282 0.000 2.146 17 F HA -0.203 4.331 4.527 0.011 0.000 0.298 17 F C 2.611 178.378 175.800 -0.055 0.000 1.096 17 F CA 1.664 59.659 58.000 -0.009 0.000 1.275 17 F CB -0.061 38.784 39.000 -0.258 0.000 1.008 17 F HN -0.094 nan 8.300 nan 0.000 0.480 18 S N -0.114 115.717 115.700 0.218 0.000 2.428 18 S HA -0.078 4.398 4.470 0.010 0.000 0.230 18 S C 0.927 175.533 174.600 0.010 0.000 1.014 18 S CA 0.562 58.823 58.200 0.102 0.000 0.957 18 S CB -0.793 62.480 63.200 0.122 0.000 0.784 18 S HN 0.479 nan 8.310 nan 0.000 0.499 19 S N 2.075 117.794 115.700 0.033 0.000 2.558 19 S HA 0.014 4.490 4.470 0.010 0.000 0.293 19 S C 0.302 174.889 174.600 -0.022 0.000 1.292 19 S CA -0.219 57.993 58.200 0.020 0.000 1.063 19 S CB 0.289 63.520 63.200 0.052 0.000 0.831 19 S HN 0.445 nan 8.310 nan 0.000 0.499 20 E N 1.488 121.678 120.200 -0.017 0.000 2.465 20 E HA 0.199 4.555 4.350 0.010 0.000 0.195 20 E C -0.199 176.389 176.600 -0.021 0.000 1.028 20 E CA 0.031 56.412 56.400 -0.032 0.000 0.899 20 E CB 0.277 29.960 29.700 -0.029 0.000 1.032 20 E HN 0.767 nan 8.360 nan 0.000 0.468 21 E N 0.631 120.828 120.200 -0.005 0.000 2.390 21 E HA 0.252 4.608 4.350 0.010 0.000 0.280 21 E C -2.829 173.782 176.600 0.017 0.000 0.992 21 E CA -2.318 54.082 56.400 0.001 0.000 0.790 21 E CB 2.148 31.849 29.700 0.002 0.000 1.248 21 E HN -0.143 nan 8.360 nan 0.000 0.447 22 P HA -0.030 nan 4.420 nan 0.000 0.264 22 P C -1.012 176.315 177.300 0.044 0.000 1.183 22 P CA 0.072 63.189 63.100 0.030 0.000 0.763 22 P CB 0.378 32.079 31.700 0.001 0.000 0.807 23 V N 2.849 122.812 119.914 0.082 0.000 2.435 23 V HA 0.367 4.493 4.120 0.010 0.000 0.290 23 V C 0.435 176.604 176.094 0.125 0.000 1.030 23 V CA -0.813 61.541 62.300 0.089 0.000 0.881 23 V CB 1.221 33.098 31.823 0.091 0.000 0.983 23 V HN 0.566 nan 8.190 nan 0.000 0.445 24 N N 3.518 122.271 118.700 0.088 0.000 2.448 24 N HA 0.355 5.101 4.740 0.010 0.000 0.274 24 N C 0.680 176.251 175.510 0.101 0.000 1.239 24 N CA -0.893 52.215 53.050 0.097 0.000 0.982 24 N CB 0.775 39.290 38.487 0.047 0.000 1.199 24 N HN 0.489 nan 8.380 nan 0.000 0.576 25 L N -0.753 120.533 121.223 0.104 0.000 2.042 25 L HA -0.169 4.177 4.340 0.010 0.000 0.210 25 L C 1.884 178.801 176.870 0.078 0.000 1.076 25 L CA 1.938 56.824 54.840 0.077 0.000 0.749 25 L CB -0.773 41.340 42.059 0.091 0.000 0.893 25 L HN 0.592 nan 8.230 nan 0.000 0.432 26 Q N -0.543 119.299 119.800 0.070 0.000 2.050 26 Q HA -0.159 4.187 4.340 0.010 0.000 0.202 26 Q C 2.150 178.192 176.000 0.070 0.000 0.980 26 Q CA 2.638 58.481 55.803 0.067 0.000 0.840 26 Q CB -0.815 27.952 28.738 0.049 0.000 0.898 26 Q HN 0.544 nan 8.270 nan 0.000 0.424 27 T N 0.742 115.333 114.554 0.061 0.000 2.737 27 T HA -0.067 4.289 4.350 0.010 0.000 0.265 27 T C 1.776 176.519 174.700 0.072 0.000 1.038 27 T CA 0.965 63.100 62.100 0.060 0.000 1.144 27 T CB -0.288 68.611 68.868 0.052 0.000 0.866 27 T HN 0.134 nan 8.240 nan 0.000 0.434 28 L N 0.945 122.207 121.223 0.064 0.000 2.083 28 L HA -0.096 4.250 4.340 0.010 0.000 0.209 28 L C 2.807 179.778 176.870 0.168 0.000 1.083 28 L CA 0.991 55.870 54.840 0.064 0.000 0.752 28 L CB -0.559 41.467 42.059 -0.055 0.000 0.899 28 L HN 0.246 nan 8.230 nan 0.000 0.433 29 S N -0.949 114.876 115.700 0.209 0.000 2.387 29 S HA -0.215 4.261 4.470 0.010 0.000 0.226 29 S C 1.875 176.579 174.600 0.174 0.000 1.026 29 S CA 0.994 59.373 58.200 0.297 0.000 0.972 29 S CB -0.151 63.201 63.200 0.253 0.000 0.814 29 S HN 0.442 nan 8.310 nan 0.000 0.477 30 Q N 0.807 120.677 119.800 0.118 0.000 2.079 30 Q HA -0.036 4.310 4.340 0.010 0.000 0.200 30 Q C 2.013 178.062 176.000 0.080 0.000 0.974 30 Q CA 1.217 57.069 55.803 0.082 0.000 0.840 30 Q CB -0.165 28.609 28.738 0.061 0.000 0.898 30 Q HN 0.525 nan 8.270 nan 0.000 0.430 31 I N 0.642 121.265 120.570 0.088 0.000 2.353 31 I HA -0.174 4.002 4.170 0.010 0.000 0.248 31 I C 2.237 178.408 176.117 0.090 0.000 1.119 31 I CA 1.511 62.858 61.300 0.078 0.000 1.417 31 I CB -0.253 37.789 38.000 0.071 0.000 1.078 31 I HN 0.320 nan 8.210 nan 0.000 0.421 32 T N -1.047 113.585 114.554 0.130 0.000 3.148 32 T HA 0.338 4.694 4.350 0.010 0.000 0.253 32 T C 1.219 175.995 174.700 0.127 0.000 1.134 32 T CA 0.306 62.489 62.100 0.140 0.000 1.051 32 T CB 0.043 69.044 68.868 0.221 0.000 0.959 32 T HN 0.407 nan 8.240 nan 0.000 0.525 33 A N 0.632 123.519 122.820 0.111 0.000 2.783 33 A HA -0.224 4.102 4.320 0.010 0.000 0.292 33 A C 0.207 177.839 177.584 0.081 0.000 1.495 33 A CA 1.308 53.390 52.037 0.075 0.000 0.787 33 A CB -2.830 16.200 19.000 0.050 0.000 1.017 33 A HN 0.985 nan 8.150 nan 0.000 0.516 34 H N -0.764 118.297 119.070 -0.015 0.000 2.547 34 H HA 0.575 5.137 4.556 0.010 0.000 0.342 34 H C 0.186 175.444 175.328 -0.117 0.000 1.048 34 H CA -0.689 55.269 56.048 -0.150 0.000 1.204 34 H CB 0.821 30.365 29.762 -0.363 0.000 1.493 34 H HN 0.255 nan 8.280 nan 0.000 0.511 35 K N 5.783 125.845 120.400 -0.564 0.000 2.449 35 K HA 0.076 4.402 4.320 0.010 0.000 0.237 35 K C -0.583 175.840 176.600 -0.294 0.000 1.265 35 K CA -0.141 55.961 56.287 -0.310 0.000 1.193 35 K CB -0.382 31.972 32.500 -0.243 0.000 1.515 35 K HN 0.398 nan 8.250 nan 0.000 0.259 36 F N 1.476 121.388 119.950 -0.062 0.000 2.572 36 F HA -0.085 4.448 4.527 0.010 0.000 0.370 36 F C 1.704 177.519 175.800 0.026 0.000 1.103 36 F CA 0.267 58.308 58.000 0.068 0.000 1.286 36 F CB 0.488 39.567 39.000 0.132 0.000 1.105 36 F HN 0.282 nan 8.300 nan 0.000 0.583 37 T N 1.961 116.675 114.554 0.267 0.000 2.922 37 T HA 0.262 4.618 4.350 0.010 0.000 0.285 37 T C -1.689 173.118 174.700 0.178 0.000 1.005 37 T CA -1.961 60.234 62.100 0.159 0.000 1.061 37 T CB 1.678 70.607 68.868 0.102 0.000 1.007 37 T HN 0.332 nan 8.240 nan 0.000 0.502 38 P HA -0.107 nan 4.420 nan 0.000 0.218 38 P C 1.616 178.976 177.300 0.101 0.000 1.148 38 P CA 0.907 64.069 63.100 0.104 0.000 0.822 38 P CB 0.083 31.828 31.700 0.076 0.000 0.784 39 S N -0.510 115.247 115.700 0.094 0.000 2.377 39 S HA -0.124 4.352 4.470 0.010 0.000 0.223 39 S C 2.118 176.777 174.600 0.099 0.000 1.030 39 S CA 0.847 59.096 58.200 0.081 0.000 0.970 39 S CB -0.639 62.599 63.200 0.064 0.000 0.830 39 S HN 0.173 nan 8.310 nan 0.000 0.473 40 E N 0.480 120.770 120.200 0.150 0.000 2.110 40 E HA -0.117 4.239 4.350 0.010 0.000 0.193 40 E C 2.143 178.884 176.600 0.235 0.000 0.988 40 E CA 0.946 57.475 56.400 0.215 0.000 0.804 40 E CB -0.252 29.627 29.700 0.297 0.000 0.745 40 E HN 0.489 nan 8.360 nan 0.000 0.458 41 L N 0.706 122.024 121.223 0.160 0.000 2.056 41 L HA -0.207 4.139 4.340 0.010 0.000 0.207 41 L C 2.677 179.427 176.870 -0.200 0.000 1.078 41 L CA 1.608 56.315 54.840 -0.222 0.000 0.749 41 L CB -0.250 41.599 42.059 -0.349 0.000 0.901 41 L HN 0.264 nan 8.230 nan 0.000 0.433 42 Q N 0.355 120.137 119.800 -0.030 0.000 2.124 42 Q HA -0.274 4.072 4.340 0.010 0.000 0.202 42 Q C 1.921 177.907 176.000 -0.024 0.000 0.977 42 Q CA 1.891 57.704 55.803 0.016 0.000 0.850 42 Q CB -0.075 28.722 28.738 0.098 0.000 0.901 42 Q HN 0.469 nan 8.270 nan 0.000 0.429 43 E N -1.185 119.015 120.200 0.000 0.000 2.106 43 E HA -0.136 4.220 4.350 0.010 0.000 0.192 43 E C 1.644 178.228 176.600 -0.027 0.000 0.984 43 E CA 0.911 57.312 56.400 0.001 0.000 0.806 43 E CB -0.141 29.579 29.700 0.034 0.000 0.750 43 E HN 0.478 nan 8.360 nan 0.000 0.458 44 A N 0.110 122.908 122.820 -0.036 0.000 1.897 44 A HA -0.094 4.232 4.320 0.010 0.000 0.215 44 A C 2.340 179.842 177.584 -0.137 0.000 1.181 44 A CA 0.972 52.975 52.037 -0.057 0.000 0.620 44 A CB -0.433 18.555 19.000 -0.020 0.000 0.821 44 A HN 0.185 nan 8.150 nan 0.000 0.443 45 V N 0.793 120.581 119.914 -0.209 0.000 2.343 45 V HA -0.235 3.891 4.120 0.010 0.000 0.247 45 V C 2.111 178.109 176.094 -0.159 0.000 1.051 45 V CA 2.256 64.412 62.300 -0.240 0.000 1.036 45 V CB -0.785 30.829 31.823 -0.348 0.000 0.654 45 V HN 0.494 nan 8.190 nan 0.000 0.451 46 D N -0.256 120.080 120.400 -0.107 0.000 2.123 46 D HA -0.209 4.437 4.640 0.010 0.000 0.196 46 D C 2.138 178.369 176.300 -0.114 0.000 0.992 46 D CA 1.607 55.556 54.000 -0.086 0.000 0.833 46 D CB -0.142 40.630 40.800 -0.047 0.000 0.954 46 D HN 0.630 nan 8.370 nan 0.000 0.455 47 E N 0.406 120.538 120.200 -0.113 0.000 2.051 47 E HA -0.147 4.209 4.350 0.010 0.000 0.192 47 E C 2.316 178.792 176.600 -0.208 0.000 0.991 47 E CA 0.610 56.937 56.400 -0.122 0.000 0.799 47 E CB -0.108 29.540 29.700 -0.087 0.000 0.748 47 E HN 0.199 nan 8.360 nan 0.000 0.449 48 L N 0.901 121.963 121.223 -0.269 0.000 2.012 48 L HA -0.216 4.130 4.340 0.010 0.000 0.210 48 L C 2.422 178.762 176.870 -0.884 0.000 1.073 48 L CA 1.110 55.642 54.840 -0.512 0.000 0.748 48 L CB -0.611 41.226 42.059 -0.370 0.000 0.891 48 L HN 0.214 nan 8.230 nan 0.000 0.431 49 N N 0.046 118.444 118.700 -0.503 0.000 2.205 49 N HA -0.169 4.577 4.740 0.010 0.000 0.186 49 N C 1.927 177.324 175.510 -0.188 0.000 1.015 49 N CA 1.122 54.010 53.050 -0.270 0.000 0.862 49 N CB -0.192 38.243 38.487 -0.086 0.000 0.986 49 N HN 0.298 nan 8.380 nan 0.000 0.429 50 R N 0.523 120.912 120.500 -0.185 0.000 2.075 50 R HA -0.047 4.299 4.340 0.010 0.000 0.232 50 R C 1.144 177.381 176.300 -0.104 0.000 1.126 50 R CA 1.015 57.052 56.100 -0.105 0.000 0.963 50 R CB -0.009 30.241 30.300 -0.084 0.000 0.858 50 R HN 0.233 nan 8.270 nan 0.000 0.435 51 D N -0.325 119.962 120.400 -0.188 0.000 2.178 51 D HA -0.163 4.483 4.640 0.010 0.000 0.202 51 D C 1.738 178.042 176.300 0.008 0.000 0.974 51 D CA 1.252 55.184 54.000 -0.114 0.000 0.841 51 D CB -0.178 40.534 40.800 -0.146 0.000 0.953 51 D HN 0.390 nan 8.370 nan 0.000 0.478 52 Y N 0.794 121.110 120.300 0.026 0.000 2.200 52 Y HA -0.185 4.371 4.550 0.011 0.000 0.290 52 Y C 2.610 178.485 175.900 -0.041 0.000 1.137 52 Y CA 0.638 58.733 58.100 -0.009 0.000 1.163 52 Y CB 0.056 38.538 38.460 0.037 0.000 0.988 52 Y HN -0.055 nan 8.280 nan 0.000 0.518 53 E N 1.105 121.377 120.200 0.119 0.000 2.077 53 E HA -0.196 4.160 4.350 0.010 0.000 0.193 53 E C 2.165 178.788 176.600 0.038 0.000 0.989 53 E CA 1.419 57.857 56.400 0.062 0.000 0.800 53 E CB -0.326 29.397 29.700 0.037 0.000 0.746 53 E HN 0.310 nan 8.360 nan 0.000 0.452 54 A N -0.141 122.696 122.820 0.027 0.000 1.902 54 A HA -0.156 4.170 4.320 0.010 0.000 0.217 54 A C 2.431 180.028 177.584 0.022 0.000 1.181 54 A CA 2.360 54.407 52.037 0.017 0.000 0.623 54 A CB -1.161 17.842 19.000 0.005 0.000 0.818 54 A HN 0.487 nan 8.150 nan 0.000 0.443 55 T N -4.289 110.286 114.554 0.035 0.000 3.107 55 T HA 0.407 4.763 4.350 0.010 0.000 0.249 55 T C 1.203 175.907 174.700 0.007 0.000 1.096 55 T CA 1.002 63.118 62.100 0.027 0.000 1.012 55 T CB -0.013 68.882 68.868 0.046 0.000 0.977 55 T HN 1.770 nan 8.240 nan 0.000 0.527 56 G N 2.128 110.931 108.800 0.005 0.000 2.212 56 G HA2 -0.213 3.753 3.960 0.010 0.000 0.255 56 G HA3 -0.213 3.753 3.960 0.010 0.000 0.255 56 G C 0.014 174.866 174.900 -0.080 0.000 1.062 56 G CA -0.584 44.509 45.100 -0.013 0.000 0.815 56 G HN 0.542 nan 8.290 nan 0.000 0.497 57 R N -0.103 120.301 120.500 -0.159 0.000 2.582 57 R HA 0.444 4.790 4.340 0.010 0.000 0.271 57 R C 1.673 177.700 176.300 -0.455 0.000 1.078 57 R CA 0.476 56.294 56.100 -0.470 0.000 1.127 57 R CB 0.488 30.306 30.300 -0.804 0.000 1.038 57 R HN 0.502 nan 8.270 nan 0.000 0.500 58 T N -1.681 112.510 114.554 -0.605 0.000 3.163 58 T HA 0.206 4.562 4.350 0.010 0.000 0.252 58 T C 0.289 174.921 174.700 -0.112 0.000 1.056 58 T CA -0.234 61.684 62.100 -0.304 0.000 0.947 58 T CB -0.425 68.120 68.868 -0.537 0.000 1.016 58 T HN 0.443 nan 8.240 nan 0.000 0.554 59 F N -0.895 119.082 119.950 0.045 0.000 2.629 59 F HA 0.924 5.457 4.527 0.011 0.000 0.316 59 F C -0.582 175.327 175.800 0.183 0.000 1.081 59 F CA -1.814 56.264 58.000 0.130 0.000 0.954 59 F CB 1.247 40.322 39.000 0.125 0.000 1.337 59 F HN -0.298 nan 8.300 nan 0.000 0.474 60 R N 1.019 121.845 120.500 0.542 0.000 2.707 60 R HA 0.546 4.892 4.340 0.010 0.000 0.272 60 R C -1.561 174.815 176.300 0.127 0.000 1.011 60 R CA -0.839 55.468 56.100 0.346 0.000 0.893 60 R CB 2.636 33.012 30.300 0.126 0.000 1.233 60 R HN 0.833 nan 8.270 nan 0.000 0.464 61 I N 2.951 123.455 120.570 -0.109 0.000 2.342 61 I HA 0.240 4.416 4.170 0.010 0.000 0.291 61 I C 0.253 176.258 176.117 -0.186 0.000 1.010 61 I CA -0.156 60.973 61.300 -0.284 0.000 1.308 61 I CB 0.628 38.417 38.000 -0.351 0.000 1.400 61 I HN 0.164 nan 8.210 nan 0.000 0.488 62 H N 4.941 124.017 119.070 0.010 0.000 2.495 62 H HA 0.490 5.052 4.556 0.010 0.000 0.348 62 H C -0.523 174.787 175.328 -0.029 0.000 1.113 62 H CA -0.871 55.191 56.048 0.023 0.000 1.195 62 H CB 2.125 31.892 29.762 0.008 0.000 1.521 62 H HN 0.632 nan 8.280 nan 0.000 0.509 63 A N 5.018 127.826 122.820 -0.020 0.000 2.391 63 A HA 0.344 4.670 4.320 0.010 0.000 0.316 63 A C -0.237 177.228 177.584 -0.199 0.000 1.381 63 A CA -0.473 51.340 52.037 -0.374 0.000 0.998 63 A CB -0.485 18.261 19.000 -0.424 0.000 1.147 63 A HN 0.407 nan 8.150 nan 0.000 0.545 64 I N 2.070 122.528 120.570 -0.185 0.000 2.382 64 I HA 0.428 4.604 4.170 0.010 0.000 0.285 64 I C 1.017 177.061 176.117 -0.122 0.000 1.007 64 I CA -0.055 61.181 61.300 -0.107 0.000 1.142 64 I CB 0.208 38.172 38.000 -0.061 0.000 1.289 64 I HN 0.996 nan 8.210 nan 0.000 0.453 65 A N 5.006 127.764 122.820 -0.103 0.000 2.640 65 A HA -0.065 4.261 4.320 0.010 0.000 0.300 65 A C 1.481 179.003 177.584 -0.103 0.000 1.499 65 A CA 1.234 53.221 52.037 -0.084 0.000 0.759 65 A CB -1.857 17.109 19.000 -0.056 0.000 1.048 65 A HN 2.067 nan 8.150 nan 0.000 0.450 66 G N -2.789 105.916 108.800 -0.159 0.000 2.184 66 G HA2 0.171 4.137 3.960 0.010 0.000 0.264 66 G HA3 0.171 4.137 3.960 0.010 0.000 0.264 66 G C 1.284 176.078 174.900 -0.178 0.000 0.975 66 G CA 1.008 46.012 45.100 -0.160 0.000 0.642 66 G HN 2.714 nan 8.290 nan 0.000 0.536 67 G N -0.631 108.045 108.800 -0.206 0.000 2.544 67 G HA2 0.621 4.587 3.960 0.010 0.000 0.313 67 G HA3 0.621 4.587 3.960 0.010 0.000 0.313 67 G C -0.726 174.062 174.900 -0.188 0.000 1.316 67 G CA -0.857 44.167 45.100 -0.127 0.000 0.944 67 G HN 0.235 nan 8.290 nan 0.000 0.489 68 Y N 2.357 122.641 120.300 -0.026 0.000 2.310 68 Y HA 0.676 5.232 4.550 0.009 0.000 0.326 68 Y C 0.893 176.777 175.900 -0.026 0.000 1.151 68 Y CA -0.454 57.623 58.100 -0.038 0.000 1.195 68 Y CB 1.515 39.930 38.460 -0.075 0.000 1.210 68 Y HN 0.623 nan 8.280 nan 0.000 0.483 69 R N 2.056 122.629 120.500 0.122 0.000 2.663 69 R HA 0.391 4.737 4.340 0.010 0.000 0.267 69 R C -2.086 174.255 176.300 0.069 0.000 1.038 69 R CA -0.987 55.169 56.100 0.094 0.000 0.886 69 R CB 0.309 30.652 30.300 0.072 0.000 1.249 69 R HN 0.540 nan 8.270 nan 0.000 0.463 70 F N 0.977 120.962 119.950 0.058 0.000 2.389 70 F HA 0.530 5.062 4.527 0.010 0.000 0.337 70 F C 0.168 176.013 175.800 0.076 0.000 1.112 70 F CA -0.138 57.904 58.000 0.069 0.000 1.192 70 F CB 0.939 39.864 39.000 -0.125 0.000 1.185 70 F HN 0.302 nan 8.300 nan 0.000 0.552 71 L N 1.530 122.975 121.223 0.370 0.000 2.445 71 L HA 0.412 4.758 4.340 0.010 0.000 0.262 71 L C -0.348 176.702 176.870 0.300 0.000 0.974 71 L CA -0.618 54.355 54.840 0.222 0.000 0.822 71 L CB 2.335 44.411 42.059 0.027 0.000 1.339 71 L HN 0.676 nan 8.230 nan 0.000 0.409 72 T N -1.003 113.679 114.554 0.214 0.000 2.899 72 T HA 0.433 4.789 4.350 0.010 0.000 0.295 72 T C 0.151 175.007 174.700 0.261 0.000 1.033 72 T CA -0.855 61.394 62.100 0.248 0.000 1.084 72 T CB 0.783 69.753 68.868 0.170 0.000 0.979 72 T HN 0.406 nan 8.240 nan 0.000 0.532 73 E N 2.817 123.210 120.200 0.321 0.000 2.413 73 E HA 0.071 4.427 4.350 0.010 0.000 0.263 73 E C -1.173 175.583 176.600 0.260 0.000 1.015 73 E CA -1.881 54.705 56.400 0.310 0.000 0.916 73 E CB 0.713 30.624 29.700 0.352 0.000 0.947 73 E HN 0.525 nan 8.360 nan 0.000 0.440 74 P HA -0.196 nan 4.420 nan 0.000 0.223 74 P C 1.079 178.371 177.300 -0.014 0.000 1.144 74 P CA 1.133 64.272 63.100 0.064 0.000 0.783 74 P CB 0.304 32.028 31.700 0.039 0.000 0.771 75 E N -0.314 119.825 120.200 -0.103 0.000 2.265 75 E HA -0.145 4.211 4.350 0.010 0.000 0.196 75 E C 0.494 176.712 176.600 -0.638 0.000 0.996 75 E CA 0.807 56.952 56.400 -0.424 0.000 0.832 75 E CB -0.345 28.958 29.700 -0.661 0.000 0.756 75 E HN 0.269 nan 8.360 nan 0.000 0.491 76 F N -0.921 119.046 119.950 0.028 0.000 2.708 76 F HA 0.428 4.961 4.527 0.010 0.000 0.300 76 F C 1.523 177.337 175.800 0.023 0.000 1.118 76 F CA 0.018 58.033 58.000 0.026 0.000 1.307 76 F CB 0.301 39.320 39.000 0.033 0.000 0.986 76 F HN 0.010 nan 8.300 nan 0.000 0.522 77 A N 0.328 123.213 122.820 0.108 0.000 1.908 77 A HA -0.290 4.036 4.320 0.010 0.000 0.218 77 A C 1.982 179.603 177.584 0.061 0.000 1.181 77 A CA 2.459 54.543 52.037 0.078 0.000 0.627 77 A CB -0.773 18.249 19.000 0.037 0.000 0.818 77 A HN 0.427 nan 8.150 nan 0.000 0.445 78 D N -0.507 119.919 120.400 0.043 0.000 2.117 78 D HA -0.100 4.546 4.640 0.010 0.000 0.198 78 D C 1.857 178.189 176.300 0.054 0.000 0.982 78 D CA 1.160 55.182 54.000 0.035 0.000 0.828 78 D CB -0.142 40.669 40.800 0.018 0.000 0.967 78 D HN 0.441 nan 8.370 nan 0.000 0.464 79 L N -0.219 121.056 121.223 0.087 0.000 2.056 79 L HA -0.121 4.225 4.340 0.010 0.000 0.207 79 L C 2.522 179.437 176.870 0.076 0.000 1.078 79 L CA 0.557 55.454 54.840 0.094 0.000 0.749 79 L CB -0.435 41.715 42.059 0.150 0.000 0.901 79 L HN 0.071 nan 8.230 nan 0.000 0.433 80 V N -0.227 119.741 119.914 0.090 0.000 2.407 80 V HA -0.280 3.846 4.120 0.010 0.000 0.248 80 V C 2.653 178.771 176.094 0.040 0.000 1.055 80 V CA 1.656 63.994 62.300 0.063 0.000 1.049 80 V CB -0.671 31.196 31.823 0.073 0.000 0.662 80 V HN 0.413 nan 8.190 nan 0.000 0.455 81 R N -0.187 120.337 120.500 0.039 0.000 2.081 81 R HA -0.188 4.158 4.340 0.010 0.000 0.235 81 R C 2.420 178.733 176.300 0.022 0.000 1.131 81 R CA 1.701 57.816 56.100 0.026 0.000 0.960 81 R CB -0.185 30.129 30.300 0.023 0.000 0.856 81 R HN 0.605 nan 8.270 nan 0.000 0.436 82 Q N -0.080 119.736 119.800 0.026 0.000 2.291 82 Q HA -0.167 4.179 4.340 0.010 0.000 0.206 82 Q C 1.859 177.870 176.000 0.017 0.000 0.976 82 Q CA 0.936 56.752 55.803 0.021 0.000 0.875 82 Q CB 0.039 28.791 28.738 0.024 0.000 0.927 82 Q HN 0.248 nan 8.270 nan 0.000 0.450 83 L N -0.577 120.657 121.223 0.019 0.000 2.130 83 L HA -0.026 4.320 4.340 0.010 0.000 0.200 83 L C 1.564 178.438 176.870 0.006 0.000 1.075 83 L CA 1.300 56.147 54.840 0.012 0.000 0.768 83 L CB -0.101 41.965 42.059 0.012 0.000 0.933 83 L HN 0.072 nan 8.230 nan 0.000 0.451 84 L N 0.197 121.425 121.223 0.007 0.000 2.240 84 L HA 0.240 4.586 4.340 0.010 0.000 0.211 84 L C 1.182 178.054 176.870 0.003 0.000 1.106 84 L CA 1.158 55.999 54.840 0.002 0.000 0.793 84 L CB -0.914 41.145 42.059 0.000 0.000 0.927 84 L HN 0.344 nan 8.230 nan 0.000 0.446 85 A N -0.401 122.423 122.820 0.007 0.000 3.410 85 A HA 0.496 4.822 4.320 0.010 0.000 0.276 85 A C -2.543 175.047 177.584 0.009 0.000 0.995 85 A CA -0.837 51.204 52.037 0.007 0.000 0.934 85 A CB -0.325 18.679 19.000 0.007 0.000 1.191 85 A HN -0.085 nan 8.150 nan 0.000 0.511 86 P HA 0.130 nan 4.420 nan 0.000 0.270 86 P C 1.339 178.644 177.300 0.009 0.000 1.223 86 P CA -0.011 63.095 63.100 0.010 0.000 0.785 86 P CB 0.981 32.687 31.700 0.009 0.000 0.923 87 V N 2.413 122.332 119.914 0.009 0.000 2.250 87 V HA -0.271 3.855 4.120 0.010 0.000 0.250 87 V C 2.488 178.587 176.094 0.009 0.000 1.060 87 V CA 1.951 64.256 62.300 0.008 0.000 1.030 87 V CB -1.259 30.569 31.823 0.008 0.000 0.643 87 V HN 0.460 nan 8.190 nan 0.000 0.445 88 I N 0.020 120.595 120.570 0.010 0.000 2.226 88 I HA -0.276 3.900 4.170 0.010 0.000 0.245 88 I C 2.584 178.708 176.117 0.012 0.000 1.100 88 I CA 1.900 63.207 61.300 0.011 0.000 1.374 88 I CB -1.428 36.578 38.000 0.010 0.000 1.057 88 I HN 0.507 nan 8.210 nan 0.000 0.413 89 Q N 1.069 120.875 119.800 0.010 0.000 2.084 89 Q HA -0.203 4.143 4.340 0.010 0.000 0.202 89 Q C 2.408 178.415 176.000 0.012 0.000 0.978 89 Q CA 1.543 57.353 55.803 0.011 0.000 0.844 89 Q CB 0.070 28.813 28.738 0.009 0.000 0.898 89 Q HN 0.402 nan 8.270 nan 0.000 0.426 90 R N -0.266 120.241 120.500 0.011 0.000 2.081 90 R HA -0.087 4.259 4.340 0.010 0.000 0.235 90 R C 2.468 178.776 176.300 0.012 0.000 1.131 90 R CA 1.599 57.706 56.100 0.012 0.000 0.960 90 R CB -0.085 30.220 30.300 0.009 0.000 0.856 90 R HN 0.212 nan 8.270 nan 0.000 0.436 91 R N 0.372 120.879 120.500 0.012 0.000 2.073 91 R HA -0.113 4.233 4.340 0.010 0.000 0.234 91 R C 2.312 178.621 176.300 0.015 0.000 1.134 91 R CA 1.416 57.523 56.100 0.012 0.000 0.952 91 R CB -0.487 29.821 30.300 0.012 0.000 0.850 91 R HN 0.174 nan 8.270 nan 0.000 0.433 92 L N 0.030 121.264 121.223 0.018 0.000 1.994 92 L HA -0.212 4.134 4.340 0.010 0.000 0.208 92 L C 2.497 179.380 176.870 0.021 0.000 1.071 92 L CA 1.337 56.190 54.840 0.021 0.000 0.745 92 L CB -0.484 41.587 42.059 0.021 0.000 0.892 92 L HN 0.154 nan 8.230 nan 0.000 0.431 93 S N -0.608 115.105 115.700 0.021 0.000 2.359 93 S HA -0.251 4.225 4.470 0.010 0.000 0.224 93 S C 2.057 176.672 174.600 0.026 0.000 1.035 93 S CA 1.613 59.829 58.200 0.027 0.000 1.018 93 S CB -0.343 62.873 63.200 0.027 0.000 0.876 93 S HN 0.329 nan 8.310 nan 0.000 0.448 94 R N 1.220 121.731 120.500 0.018 0.000 2.073 94 R HA -0.128 4.217 4.340 0.010 0.000 0.234 94 R C 2.557 178.861 176.300 0.007 0.000 1.134 94 R CA 1.914 58.022 56.100 0.013 0.000 0.952 94 R CB -0.495 29.810 30.300 0.009 0.000 0.850 94 R HN 0.542 nan 8.270 nan 0.000 0.433 95 S N 0.419 116.122 115.700 0.005 0.000 2.359 95 S HA -0.206 4.270 4.470 0.010 0.000 0.224 95 S C 2.162 176.757 174.600 -0.008 0.000 1.035 95 S CA 1.497 59.695 58.200 -0.003 0.000 1.018 95 S CB -0.400 62.800 63.200 -0.000 0.000 0.876 95 S HN 0.344 nan 8.310 nan 0.000 0.448 96 M N 0.912 120.513 119.600 0.002 0.000 2.117 96 M HA -0.004 4.482 4.480 0.010 0.000 0.262 96 M C 2.309 178.601 176.300 -0.013 0.000 1.065 96 M CA 1.458 56.756 55.300 -0.004 0.000 1.114 96 M CB -0.630 31.979 32.600 0.015 0.000 1.361 96 M HN 0.347 nan 8.290 nan 0.000 0.408 97 L N -0.488 120.738 121.223 0.006 0.000 2.056 97 L HA -0.210 4.136 4.340 0.010 0.000 0.207 97 L C 2.279 179.137 176.870 -0.021 0.000 1.078 97 L CA 1.385 56.228 54.840 0.005 0.000 0.749 97 L CB -0.653 41.428 42.059 0.036 0.000 0.901 97 L HN 0.347 nan 8.230 nan 0.000 0.433 98 E N -0.366 119.825 120.200 -0.015 0.000 2.077 98 E HA -0.192 4.164 4.350 0.010 0.000 0.193 98 E C 2.269 178.853 176.600 -0.026 0.000 0.989 98 E CA 1.305 57.694 56.400 -0.017 0.000 0.800 98 E CB -0.056 29.636 29.700 -0.014 0.000 0.746 98 E HN 0.253 nan 8.360 nan 0.000 0.452 99 V N 1.689 121.579 119.914 -0.040 0.000 2.358 99 V HA -0.243 3.883 4.120 0.010 0.000 0.246 99 V C 2.356 178.404 176.094 -0.076 0.000 1.047 99 V CA 1.292 63.559 62.300 -0.054 0.000 1.035 99 V CB -0.392 31.389 31.823 -0.071 0.000 0.658 99 V HN 0.313 nan 8.190 nan 0.000 0.452 100 L N -0.100 121.058 121.223 -0.107 0.000 2.042 100 L HA -0.230 4.116 4.340 0.010 0.000 0.210 100 L C 2.606 179.364 176.870 -0.187 0.000 1.076 100 L CA 1.851 56.574 54.840 -0.196 0.000 0.749 100 L CB -0.519 41.395 42.059 -0.241 0.000 0.893 100 L HN 0.403 nan 8.230 nan 0.000 0.432 101 A N -0.921 121.838 122.820 -0.101 0.000 1.902 101 A HA -0.161 4.165 4.320 0.010 0.000 0.217 101 A C 2.174 179.792 177.584 0.057 0.000 1.181 101 A CA 1.749 53.763 52.037 -0.038 0.000 0.623 101 A CB -0.767 18.223 19.000 -0.017 0.000 0.818 101 A HN 0.284 nan 8.150 nan 0.000 0.443 102 V N -0.308 119.651 119.914 0.075 0.000 2.343 102 V HA -0.221 3.905 4.120 0.010 0.000 0.247 102 V C 2.567 178.786 176.094 0.209 0.000 1.051 102 V CA 1.952 64.373 62.300 0.201 0.000 1.036 102 V CB -0.764 31.114 31.823 0.093 0.000 0.654 102 V HN 0.376 nan 8.190 nan 0.000 0.451 103 V N 0.396 120.347 119.914 0.061 0.000 2.307 103 V HA -0.237 3.889 4.120 0.010 0.000 0.245 103 V C 2.747 178.851 176.094 0.016 0.000 1.045 103 V CA 1.931 64.249 62.300 0.031 0.000 1.024 103 V CB -1.221 30.574 31.823 -0.046 0.000 0.651 103 V HN 0.548 nan 8.190 nan 0.000 0.449 104 A N -0.700 122.098 122.820 -0.036 0.000 1.917 104 A HA -0.287 4.039 4.320 0.010 0.000 0.219 104 A C 2.171 179.813 177.584 0.096 0.000 1.182 104 A CA 2.165 54.192 52.037 -0.018 0.000 0.633 104 A CB -0.741 18.230 19.000 -0.049 0.000 0.819 104 A HN 0.786 nan 8.150 nan 0.000 0.448 105 W N -0.784 120.474 121.300 -0.070 0.000 2.481 105 W HA -0.035 4.630 4.660 0.008 0.000 0.293 105 W C 1.537 177.911 176.519 -0.242 0.000 1.201 105 W CA 1.439 58.690 57.345 -0.158 0.000 1.328 105 W CB -0.159 29.170 29.460 -0.217 0.000 1.112 105 W HN 0.509 nan 8.180 nan 0.000 0.546 106 H N 1.034 120.086 119.070 -0.030 0.000 2.551 106 H HA 0.034 4.596 4.556 0.009 0.000 0.271 106 H C 0.725 175.991 175.328 -0.104 0.000 0.984 106 H CA 0.403 56.382 56.048 -0.114 0.000 1.164 106 H CB 0.053 29.827 29.762 0.019 0.000 1.437 106 H HN 0.299 nan 8.280 nan 0.000 0.550 107 Q N 2.866 122.669 119.800 0.005 0.000 2.333 107 Q HA 0.099 4.445 4.340 0.010 0.000 0.299 107 Q C -2.264 173.708 176.000 -0.046 0.000 1.067 107 Q CA -1.194 54.606 55.803 -0.005 0.000 0.943 107 Q CB -0.068 28.664 28.738 -0.010 0.000 1.233 107 Q HN 0.070 nan 8.270 nan 0.000 0.401 108 P HA 0.162 nan 4.420 nan 0.000 0.281 108 P C -1.222 176.087 177.300 0.015 0.000 1.252 108 P CA -0.360 62.735 63.100 -0.008 0.000 0.778 108 P CB 1.400 33.081 31.700 -0.033 0.000 0.895 109 V N 2.905 122.851 119.914 0.054 0.000 2.925 109 V HA 0.516 4.642 4.120 0.010 0.000 0.311 109 V C 0.050 176.217 176.094 0.121 0.000 1.104 109 V CA -0.375 61.968 62.300 0.071 0.000 0.954 109 V CB 2.406 34.280 31.823 0.085 0.000 1.022 109 V HN 0.853 nan 8.190 nan 0.000 0.427 110 T N 2.413 117.018 114.554 0.085 0.000 2.881 110 T HA 0.413 4.769 4.350 0.010 0.000 0.278 110 T C 0.949 175.721 174.700 0.120 0.000 0.982 110 T CA -0.309 61.864 62.100 0.122 0.000 0.989 110 T CB 1.238 70.137 68.868 0.051 0.000 1.058 110 T HN 0.719 nan 8.240 nan 0.000 0.529 111 K N 0.692 121.176 120.400 0.140 0.000 2.057 111 K HA -0.035 4.291 4.320 0.010 0.000 0.207 111 K C 2.492 179.097 176.600 0.008 0.000 1.049 111 K CA 1.412 57.729 56.287 0.050 0.000 0.931 111 K CB -0.858 31.668 32.500 0.043 0.000 0.714 111 K HN 0.808 nan 8.250 nan 0.000 0.440 112 G N 1.525 110.333 108.800 0.014 0.000 2.440 112 G HA2 -0.275 3.690 3.960 0.010 0.000 0.218 112 G HA3 -0.275 3.690 3.960 0.010 0.000 0.218 112 G C 1.239 176.127 174.900 -0.020 0.000 1.154 112 G CA 0.806 45.902 45.100 -0.007 0.000 0.767 112 G HN 0.333 nan 8.290 nan 0.000 0.552 113 E N -0.069 120.121 120.200 -0.016 0.000 2.072 113 E HA -0.048 4.308 4.350 0.010 0.000 0.191 113 E C 2.521 179.079 176.600 -0.070 0.000 0.985 113 E CA 0.568 56.944 56.400 -0.040 0.000 0.801 113 E CB -0.146 29.536 29.700 -0.030 0.000 0.750 113 E HN 0.484 nan 8.360 nan 0.000 0.452 114 I N 1.171 121.710 120.570 -0.052 0.000 2.208 114 I HA -0.338 3.837 4.170 0.010 0.000 0.245 114 I C 2.802 178.879 176.117 -0.067 0.000 1.097 114 I CA 1.273 62.533 61.300 -0.067 0.000 1.363 114 I CB -0.257 37.715 38.000 -0.046 0.000 1.051 114 I HN 0.177 nan 8.210 nan 0.000 0.413 115 Q N 0.560 120.328 119.800 -0.054 0.000 2.061 115 Q HA -0.271 4.075 4.340 0.010 0.000 0.204 115 Q C 2.313 178.282 176.000 -0.051 0.000 0.984 115 Q CA 1.610 57.382 55.803 -0.052 0.000 0.846 115 Q CB 0.010 28.720 28.738 -0.047 0.000 0.902 115 Q HN 0.468 nan 8.270 nan 0.000 0.421 116 Q N 0.229 119.998 119.800 -0.052 0.000 2.061 116 Q HA -0.186 4.160 4.340 0.010 0.000 0.204 116 Q C 2.229 178.194 176.000 -0.057 0.000 0.984 116 Q CA 1.573 57.347 55.803 -0.049 0.000 0.846 116 Q CB -0.371 28.338 28.738 -0.048 0.000 0.902 116 Q HN 0.529 nan 8.270 nan 0.000 0.421 117 I N 0.192 120.709 120.570 -0.088 0.000 2.226 117 I HA -0.282 3.894 4.170 0.010 0.000 0.245 117 I C 2.579 178.662 176.117 -0.056 0.000 1.100 117 I CA 1.284 62.525 61.300 -0.099 0.000 1.374 117 I CB -0.177 37.697 38.000 -0.211 0.000 1.057 117 I HN 0.136 nan 8.210 nan 0.000 0.413 118 R N 0.416 120.885 120.500 -0.053 0.000 2.080 118 R HA 0.116 4.462 4.340 0.010 0.000 0.222 118 R C 1.062 177.343 176.300 -0.032 0.000 1.107 118 R CA 0.764 56.842 56.100 -0.036 0.000 0.980 118 R CB -0.166 30.111 30.300 -0.039 0.000 0.879 118 R HN 0.438 nan 8.270 nan 0.000 0.439 119 G N 0.877 109.656 108.800 -0.035 0.000 2.368 119 G HA2 -0.198 3.768 3.960 0.010 0.000 0.290 119 G HA3 -0.198 3.768 3.960 0.010 0.000 0.290 119 G C -0.013 174.868 174.900 -0.031 0.000 1.098 119 G CA 0.185 45.266 45.100 -0.031 0.000 1.073 119 G HN 0.518 nan 8.290 nan 0.000 0.511 120 A N -0.045 122.752 122.820 -0.038 0.000 3.369 120 A HA 0.999 5.325 4.320 0.010 0.000 0.186 120 A C 2.046 179.603 177.584 -0.045 0.000 1.849 120 A CA 0.976 52.988 52.037 -0.041 0.000 0.881 120 A CB -0.359 18.612 19.000 -0.049 0.000 1.850 120 A HN 1.705 nan 8.150 nan 0.000 0.656 121 S N -0.574 115.092 115.700 -0.056 0.000 2.371 121 S HA 0.320 4.796 4.470 0.010 0.000 0.219 121 S C 0.105 174.661 174.600 -0.073 0.000 1.040 121 S CA 1.005 59.169 58.200 -0.060 0.000 0.958 121 S CB -1.187 61.974 63.200 -0.065 0.000 0.860 121 S HN 0.726 nan 8.310 nan 0.000 0.487 122 P HA 0.515 nan 4.420 nan 0.000 0.328 122 P C -1.248 175.944 177.300 -0.181 0.000 1.305 122 P CA -0.072 62.956 63.100 -0.121 0.000 0.745 122 P CB 0.715 32.343 31.700 -0.120 0.000 1.462 123 D N -2.350 117.923 120.400 -0.211 0.000 2.989 123 D HA 0.141 4.787 4.640 0.010 0.000 0.284 123 D C -0.492 175.574 176.300 -0.390 0.000 1.212 123 D CA -0.440 53.384 54.000 -0.293 0.000 1.055 123 D CB -0.294 40.441 40.800 -0.109 0.000 1.351 123 D HN 0.338 nan 8.370 nan 0.000 0.611 124 Y N -0.163 120.115 120.300 -0.036 0.000 2.658 124 Y HA 0.341 4.899 4.550 0.014 0.000 0.276 124 Y C 1.902 177.767 175.900 -0.058 0.000 1.167 124 Y CA -0.355 57.719 58.100 -0.043 0.000 1.230 124 Y CB 0.629 39.072 38.460 -0.030 0.000 1.144 124 Y HN 0.122 nan 8.280 nan 0.000 0.529 125 S N 0.334 116.051 115.700 0.028 0.000 2.370 125 S HA -0.180 4.296 4.470 0.010 0.000 0.226 125 S C 1.951 176.515 174.600 -0.061 0.000 1.033 125 S CA 1.520 59.712 58.200 -0.012 0.000 1.011 125 S CB -0.184 62.990 63.200 -0.042 0.000 0.852 125 S HN 0.394 nan 8.310 nan 0.000 0.457 126 I N 2.146 122.646 120.570 -0.118 0.000 2.179 126 I HA -0.170 4.006 4.170 0.010 0.000 0.242 126 I C 2.021 178.050 176.117 -0.147 0.000 1.088 126 I CA 1.325 62.484 61.300 -0.235 0.000 1.357 126 I CB -0.515 37.247 38.000 -0.397 0.000 1.051 126 I HN 0.136 nan 8.210 nan 0.000 0.409 127 D N 0.281 120.657 120.400 -0.040 0.000 2.117 127 D HA -0.143 4.503 4.640 0.010 0.000 0.197 127 D C 2.409 178.710 176.300 0.001 0.000 0.987 127 D CA 1.042 55.047 54.000 0.008 0.000 0.829 127 D CB -0.210 40.636 40.800 0.076 0.000 0.961 127 D HN 0.325 nan 8.370 nan 0.000 0.460 128 R N 0.140 120.646 120.500 0.010 0.000 2.081 128 R HA -0.020 4.326 4.340 0.010 0.000 0.235 128 R C 2.565 178.863 176.300 -0.003 0.000 1.131 128 R CA 0.592 56.696 56.100 0.006 0.000 0.960 128 R CB -0.363 29.947 30.300 0.017 0.000 0.856 128 R HN 0.242 nan 8.270 nan 0.000 0.436 129 L N 0.559 121.766 121.223 -0.027 0.000 2.141 129 L HA -0.139 4.207 4.340 0.010 0.000 0.209 129 L C 2.343 179.205 176.870 -0.013 0.000 1.094 129 L CA 0.914 55.735 54.840 -0.031 0.000 0.763 129 L CB -0.312 41.699 42.059 -0.080 0.000 0.908 129 L HN 0.177 nan 8.230 nan 0.000 0.437 130 L N -0.365 120.846 121.223 -0.020 0.000 2.056 130 L HA -0.132 4.213 4.340 0.010 0.000 0.207 130 L C 2.804 179.692 176.870 0.030 0.000 1.078 130 L CA 1.071 55.922 54.840 0.018 0.000 0.749 130 L CB -0.604 41.473 42.059 0.030 0.000 0.901 130 L HN 0.205 nan 8.230 nan 0.000 0.433 131 A N -0.068 122.764 122.820 0.020 0.000 2.070 131 A HA -0.156 4.170 4.320 0.010 0.000 0.220 131 A C 2.195 179.796 177.584 0.029 0.000 1.159 131 A CA 1.282 53.332 52.037 0.021 0.000 0.656 131 A CB -0.398 18.608 19.000 0.010 0.000 0.800 131 A HN 0.371 nan 8.150 nan 0.000 0.453 132 R N -1.635 118.886 120.500 0.035 0.000 2.334 132 R HA 0.255 4.600 4.340 0.010 0.000 0.216 132 R C 1.225 177.565 176.300 0.067 0.000 0.905 132 R CA 0.491 56.620 56.100 0.050 0.000 1.064 132 R CB 0.090 30.424 30.300 0.057 0.000 1.046 132 R HN 0.583 nan 8.270 nan 0.000 0.508 133 G N 1.188 110.025 108.800 0.061 0.000 2.168 133 G HA2 -0.288 3.678 3.960 0.010 0.000 0.257 133 G HA3 -0.288 3.678 3.960 0.010 0.000 0.257 133 G C 0.656 175.616 174.900 0.099 0.000 0.997 133 G CA 0.291 45.436 45.100 0.075 0.000 0.708 133 G HN 0.305 nan 8.290 nan 0.000 0.520 134 L N -0.354 120.923 121.223 0.091 0.000 2.341 134 L HA 0.353 4.699 4.340 0.010 0.000 0.214 134 L C 1.708 178.595 176.870 0.028 0.000 1.115 134 L CA 1.080 55.984 54.840 0.105 0.000 0.820 134 L CB -0.253 41.851 42.059 0.075 0.000 0.944 134 L HN 0.635 nan 8.230 nan 0.000 0.452 135 I N -2.619 117.964 120.570 0.022 0.000 3.145 135 I HA 0.616 4.792 4.170 0.010 0.000 0.313 135 I C -0.992 175.185 176.117 0.099 0.000 1.122 135 I CA -0.769 60.550 61.300 0.032 0.000 0.987 135 I CB 2.367 40.363 38.000 -0.007 0.000 1.236 135 I HN -0.034 nan 8.210 nan 0.000 0.453 136 E N 1.414 121.702 120.200 0.147 0.000 2.437 136 E HA 0.530 4.886 4.350 0.010 0.000 0.280 136 E C -1.728 174.954 176.600 0.138 0.000 1.044 136 E CA -1.054 55.434 56.400 0.146 0.000 0.826 136 E CB 2.252 32.000 29.700 0.081 0.000 1.358 136 E HN 0.408 nan 8.360 nan 0.000 0.459 137 V N 1.854 121.787 119.914 0.032 0.000 2.614 137 V HA 0.163 4.289 4.120 0.010 0.000 0.291 137 V C 1.072 177.104 176.094 -0.103 0.000 1.049 137 V CA -0.190 62.014 62.300 -0.159 0.000 1.038 137 V CB 0.863 32.583 31.823 -0.171 0.000 0.980 137 V HN 0.662 nan 8.190 nan 0.000 0.481 138 R N 2.355 122.772 120.500 -0.138 0.000 2.335 138 R HA 0.397 4.743 4.340 0.010 0.000 0.210 138 R C 0.674 176.921 176.300 -0.088 0.000 0.892 138 R CA 0.727 56.778 56.100 -0.081 0.000 1.048 138 R CB 1.192 31.456 30.300 -0.061 0.000 1.067 138 R HN 0.977 nan 8.270 nan 0.000 0.524 139 G N 0.491 109.214 108.800 -0.127 0.000 2.356 139 G HA2 0.085 4.051 3.960 0.010 0.000 0.266 139 G HA3 0.085 4.051 3.960 0.010 0.000 0.266 139 G C -1.545 173.280 174.900 -0.126 0.000 1.312 139 G CA -0.977 44.061 45.100 -0.103 0.000 0.922 139 G HN 0.033 nan 8.290 nan 0.000 0.480 140 R N -0.098 120.349 120.500 -0.089 0.000 2.621 140 R HA 0.707 5.053 4.340 0.010 0.000 0.292 140 R C 0.247 176.511 176.300 -0.059 0.000 0.969 140 R CA -0.141 55.910 56.100 -0.081 0.000 0.887 140 R CB 2.044 32.307 30.300 -0.061 0.000 1.180 140 R HN 0.980 nan 8.270 nan 0.000 0.450 141 A N 1.625 124.413 122.820 -0.054 0.000 2.386 141 A HA 0.073 4.399 4.320 0.010 0.000 0.248 141 A C -0.155 177.412 177.584 -0.028 0.000 1.082 141 A CA -0.163 51.852 52.037 -0.037 0.000 0.789 141 A CB 0.255 19.238 19.000 -0.028 0.000 1.025 141 A HN 0.686 nan 8.150 nan 0.000 0.490 142 D N 1.470 121.857 120.400 -0.023 0.000 2.558 142 D HA 0.327 4.973 4.640 0.010 0.000 0.221 142 D C -0.137 176.154 176.300 -0.015 0.000 1.143 142 D CA 0.613 54.602 54.000 -0.018 0.000 1.010 142 D CB -0.032 40.758 40.800 -0.017 0.000 1.068 142 D HN 0.595 nan 8.370 nan 0.000 0.511 143 S N 0.159 115.851 115.700 -0.014 0.000 2.625 143 S HA 0.576 5.052 4.470 0.010 0.000 0.271 143 S C -3.028 171.566 174.600 -0.010 0.000 1.161 143 S CA -1.577 56.617 58.200 -0.011 0.000 0.820 143 S CB 1.790 64.984 63.200 -0.010 0.000 1.137 143 S HN -0.143 nan 8.310 nan 0.000 0.470 144 P HA 0.257 nan 4.420 nan 0.000 0.255 144 P C 1.056 178.352 177.300 -0.007 0.000 1.161 144 P CA 2.046 65.142 63.100 -0.007 0.000 0.768 144 P CB -0.290 31.407 31.700 -0.006 0.000 0.746 145 G N 3.312 112.108 108.800 -0.007 0.000 2.199 145 G HA2 -0.313 3.653 3.960 0.010 0.000 0.254 145 G HA3 -0.313 3.653 3.960 0.010 0.000 0.254 145 G C 0.431 175.325 174.900 -0.010 0.000 0.982 145 G CA -0.202 44.894 45.100 -0.006 0.000 0.632 145 G HN 0.582 nan 8.290 nan 0.000 0.529 146 R N -0.891 119.601 120.500 -0.013 0.000 3.205 146 R HA -0.135 4.211 4.340 0.010 0.000 0.249 146 R C -2.110 174.176 176.300 -0.025 0.000 0.937 146 R CA 1.302 57.390 56.100 -0.020 0.000 0.641 146 R CB -1.917 28.370 30.300 -0.021 0.000 1.114 146 R HN 0.614 nan 8.270 nan 0.000 0.451 147 P HA 0.036 nan 4.420 nan 0.000 0.271 147 P C 0.674 177.940 177.300 -0.056 0.000 1.218 147 P CA -0.299 62.789 63.100 -0.019 0.000 0.780 147 P CB 0.649 32.350 31.700 0.002 0.000 0.901 148 L N 2.010 123.183 121.223 -0.084 0.000 2.485 148 L HA 0.066 4.412 4.340 0.010 0.000 0.275 148 L C 1.204 177.874 176.870 -0.333 0.000 1.207 148 L CA 0.370 55.068 54.840 -0.237 0.000 0.855 148 L CB -0.344 41.523 42.059 -0.320 0.000 1.114 148 L HN 0.349 nan 8.230 nan 0.000 0.485 149 Q N 2.078 121.640 119.800 -0.396 0.000 2.274 149 Q HA 0.499 4.845 4.340 0.010 0.000 0.260 149 Q C -1.593 174.113 176.000 -0.491 0.000 0.974 149 Q CA -0.633 54.999 55.803 -0.286 0.000 0.876 149 Q CB 2.187 30.843 28.738 -0.137 0.000 1.297 149 Q HN 0.346 nan 8.270 nan 0.000 0.446 150 Y N -0.623 119.667 120.300 -0.016 0.000 2.549 150 Y HA 0.803 5.360 4.550 0.011 0.000 0.339 150 Y C 0.549 176.433 175.900 -0.026 0.000 1.053 150 Y CA -0.800 57.288 58.100 -0.020 0.000 1.105 150 Y CB 2.316 40.763 38.460 -0.023 0.000 1.258 150 Y HN 0.708 nan 8.280 nan 0.000 0.478 151 G N -0.385 108.493 108.800 0.130 0.000 2.695 151 G HA2 0.519 4.485 3.960 0.010 0.000 0.290 151 G HA3 0.519 4.485 3.960 0.010 0.000 0.290 151 G C -0.977 173.943 174.900 0.034 0.000 1.410 151 G CA -0.989 44.143 45.100 0.052 0.000 0.844 151 G HN 0.614 nan 8.290 nan 0.000 0.478 152 T N -1.626 112.923 114.554 -0.008 0.000 2.788 152 T HA 0.597 4.953 4.350 0.010 0.000 0.287 152 T C 0.745 175.494 174.700 0.082 0.000 1.007 152 T CA 0.318 62.401 62.100 -0.028 0.000 1.005 152 T CB 1.245 70.057 68.868 -0.093 0.000 1.012 152 T HN 1.055 nan 8.240 nan 0.000 0.530 153 T N -1.958 112.687 114.554 0.151 0.000 2.950 153 T HA 0.460 4.816 4.350 0.010 0.000 0.288 153 T C 0.817 175.631 174.700 0.189 0.000 1.035 153 T CA -0.796 61.395 62.100 0.152 0.000 1.028 153 T CB 1.754 70.702 68.868 0.134 0.000 1.109 153 T HN 0.588 nan 8.240 nan 0.000 0.514 154 E N 0.276 120.551 120.200 0.125 0.000 2.268 154 E HA -0.047 4.309 4.350 0.010 0.000 0.195 154 E C 1.793 178.457 176.600 0.106 0.000 0.995 154 E CA 0.870 57.331 56.400 0.102 0.000 0.836 154 E CB -0.699 29.042 29.700 0.068 0.000 0.763 154 E HN 0.555 nan 8.360 nan 0.000 0.491 155 V N 0.545 120.535 119.914 0.127 0.000 2.343 155 V HA -0.215 3.911 4.120 0.010 0.000 0.247 155 V C 2.046 178.245 176.094 0.176 0.000 1.051 155 V CA 1.886 64.263 62.300 0.130 0.000 1.036 155 V CB -0.707 31.193 31.823 0.128 0.000 0.654 155 V HN 0.369 nan 8.190 nan 0.000 0.451 156 F N 0.726 120.731 119.950 0.092 0.000 2.113 156 F HA -0.135 4.393 4.527 0.002 0.000 0.297 156 F C 2.038 177.932 175.800 0.156 0.000 1.103 156 F CA 1.630 59.699 58.000 0.114 0.000 1.248 156 F CB -0.465 38.545 39.000 0.016 0.000 0.999 156 F HN 0.021 nan 8.300 nan 0.000 0.475 157 L N 0.173 121.300 121.223 -0.160 0.000 2.012 157 L HA -0.238 4.108 4.340 0.010 0.000 0.210 157 L C 2.278 179.081 176.870 -0.112 0.000 1.073 157 L CA 1.619 56.310 54.840 -0.248 0.000 0.748 157 L CB -0.963 41.091 42.059 -0.009 0.000 0.891 157 L HN 0.124 nan 8.230 nan 0.000 0.431 158 D N -0.047 120.350 120.400 -0.006 0.000 2.097 158 D HA -0.173 4.473 4.640 0.010 0.000 0.195 158 D C 2.101 178.457 176.300 0.092 0.000 0.989 158 D CA 1.029 55.060 54.000 0.052 0.000 0.827 158 D CB -0.181 40.652 40.800 0.055 0.000 0.966 158 D HN 0.092 nan 8.370 nan 0.000 0.456 159 L N -0.227 121.023 121.223 0.045 0.000 2.012 159 L HA -0.119 4.227 4.340 0.010 0.000 0.210 159 L C 1.637 178.383 176.870 -0.206 0.000 1.073 159 L CA 1.522 56.356 54.840 -0.011 0.000 0.748 159 L CB -0.574 41.524 42.059 0.064 0.000 0.891 159 L HN -0.071 nan 8.230 nan 0.000 0.431 160 F N -0.369 119.362 119.950 -0.366 0.000 2.773 160 F HA 0.108 4.636 4.527 0.003 0.000 0.304 160 F C 0.876 176.525 175.800 -0.252 0.000 1.129 160 F CA 0.255 58.010 58.000 -0.409 0.000 1.378 160 F CB -0.880 37.798 39.000 -0.537 0.000 1.095 160 F HN 0.302 nan 8.300 nan 0.000 0.565 161 H N -1.198 117.846 119.070 -0.043 0.000 2.791 161 H HA -0.175 4.388 4.556 0.011 0.000 0.302 161 H C 0.770 176.085 175.328 -0.022 0.000 1.198 161 H CA -0.507 55.519 56.048 -0.036 0.000 1.145 161 H CB -1.295 28.445 29.762 -0.037 0.000 1.385 161 H HN 0.052 nan 8.280 nan 0.000 0.409 162 L N 0.000 121.260 121.223 0.061 0.000 2.949 162 L HA 0.000 4.346 4.340 0.010 0.000 0.249 162 L CA 0.000 54.859 54.840 0.032 0.000 0.813 162 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502