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 2iv1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYQFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.824 125.398 120.570 0.008 0.000 2.815 2 I HA 0.147 4.319 4.170 0.004 0.000 0.291 2 I C -0.618 175.504 176.117 0.009 0.000 1.209 2 I CA 0.626 61.932 61.300 0.010 0.000 1.431 2 I CB 0.293 38.299 38.000 0.011 0.000 1.351 2 I HN 0.608 nan 8.210 nan 0.000 0.585 3 Q N 6.093 125.899 119.800 0.010 0.000 2.375 3 Q HA 0.499 4.841 4.340 0.004 0.000 0.271 3 Q C -1.099 174.905 176.000 0.007 0.000 1.074 3 Q CA -0.737 55.070 55.803 0.007 0.000 0.808 3 Q CB 2.173 30.915 28.738 0.007 0.000 1.327 3 Q HN 0.746 nan 8.270 nan 0.000 0.441 4 S N 0.846 116.548 115.700 0.004 0.000 2.569 4 S HA 0.632 5.104 4.470 0.004 0.000 0.280 4 S C -0.556 174.044 174.600 0.000 0.000 1.111 4 S CA -0.893 57.308 58.200 0.003 0.000 0.887 4 S CB 2.389 65.591 63.200 0.003 0.000 1.095 4 S HN 0.360 nan 8.310 nan 0.000 0.476 5 Q N 0.790 120.588 119.800 -0.002 0.000 2.205 5 Q HA 0.527 4.869 4.340 0.004 0.000 0.249 5 Q C 0.577 176.574 176.000 -0.005 0.000 0.948 5 Q CA -0.531 55.270 55.803 -0.004 0.000 0.895 5 Q CB 1.724 30.458 28.738 -0.006 0.000 1.249 5 Q HN 0.933 nan 8.270 nan 0.000 0.458 6 I N -2.481 118.086 120.570 -0.005 0.000 4.439 6 I HA 0.359 4.531 4.170 0.004 0.000 0.331 6 I C 0.034 176.147 176.117 -0.006 0.000 1.345 6 I CA -0.273 61.024 61.300 -0.006 0.000 1.193 6 I CB 0.718 38.716 38.000 -0.004 0.000 1.221 6 I HN 0.236 nan 8.210 nan 0.000 0.429 7 N N 2.246 120.942 118.700 -0.006 0.000 2.448 7 N HA 0.286 5.029 4.740 0.004 0.000 0.279 7 N C 0.860 176.365 175.510 -0.008 0.000 1.025 7 N CA -0.813 52.233 53.050 -0.007 0.000 0.898 7 N CB 1.522 40.006 38.487 -0.005 0.000 1.303 7 N HN 0.291 nan 8.380 nan 0.000 0.495 8 R N 2.679 123.173 120.500 -0.010 0.000 2.193 8 R HA -0.015 4.327 4.340 0.004 0.000 0.229 8 R C 0.255 176.548 176.300 -0.011 0.000 1.110 8 R CA 0.850 56.943 56.100 -0.012 0.000 0.988 8 R CB -0.286 30.005 30.300 -0.015 0.000 0.871 8 R HN 0.350 nan 8.270 nan 0.000 0.458 9 N N 1.195 119.890 118.700 -0.008 0.000 2.289 9 N HA -0.084 4.659 4.740 0.004 0.000 0.184 9 N C 1.621 177.128 175.510 -0.005 0.000 1.016 9 N CA 0.928 53.974 53.050 -0.006 0.000 0.872 9 N CB -0.080 38.404 38.487 -0.005 0.000 0.973 9 N HN 0.232 nan 8.380 nan 0.000 0.433 10 I N 1.149 121.715 120.570 -0.005 0.000 2.142 10 I HA -0.180 3.992 4.170 0.004 0.000 0.240 10 I C 2.142 178.256 176.117 -0.005 0.000 1.078 10 I CA 1.141 62.439 61.300 -0.004 0.000 1.343 10 I CB -0.750 37.248 38.000 -0.004 0.000 1.046 10 I HN 0.103 nan 8.210 nan 0.000 0.405 11 R N 0.527 121.023 120.500 -0.008 0.000 2.148 11 R HA -0.017 4.325 4.340 0.004 0.000 0.227 11 R C 2.267 178.561 176.300 -0.009 0.000 1.103 11 R CA 0.777 56.872 56.100 -0.010 0.000 0.983 11 R CB -0.557 29.734 30.300 -0.016 0.000 0.874 11 R HN 0.410 nan 8.270 nan 0.000 0.451 12 L N 0.428 121.646 121.223 -0.009 0.000 2.109 12 L HA -0.137 4.206 4.340 0.004 0.000 0.207 12 L C 1.733 178.602 176.870 -0.000 0.000 1.086 12 L CA 1.006 55.843 54.840 -0.006 0.000 0.760 12 L CB -0.401 41.653 42.059 -0.008 0.000 0.910 12 L HN 0.011 nan 8.230 nan 0.000 0.437 13 D N 0.223 120.622 120.400 -0.001 0.000 2.117 13 D HA -0.184 4.458 4.640 0.004 0.000 0.197 13 D C 2.061 178.363 176.300 0.004 0.000 0.987 13 D CA 1.027 55.028 54.000 0.002 0.000 0.829 13 D CB -0.142 40.658 40.800 0.001 0.000 0.961 13 D HN 0.098 nan 8.370 nan 0.000 0.460 14 L N 1.068 122.293 121.223 0.003 0.000 2.012 14 L HA -0.120 4.223 4.340 0.004 0.000 0.210 14 L C 2.121 178.997 176.870 0.010 0.000 1.073 14 L CA 1.875 56.718 54.840 0.005 0.000 0.748 14 L CB -0.964 41.096 42.059 0.003 0.000 0.891 14 L HN -0.010 nan 8.230 nan 0.000 0.431 15 A N -0.734 122.092 122.820 0.011 0.000 1.908 15 A HA -0.253 4.070 4.320 0.004 0.000 0.218 15 A C 2.002 179.604 177.584 0.029 0.000 1.181 15 A CA 2.034 54.084 52.037 0.022 0.000 0.627 15 A CB -0.906 18.102 19.000 0.014 0.000 0.818 15 A HN 0.567 nan 8.150 nan 0.000 0.445 16 D N -0.003 120.409 120.400 0.020 0.000 2.117 16 D HA -0.050 4.592 4.640 0.004 0.000 0.197 16 D C 2.227 178.537 176.300 0.016 0.000 0.987 16 D CA 1.531 55.543 54.000 0.020 0.000 0.829 16 D CB -0.482 40.326 40.800 0.013 0.000 0.961 16 D HN 0.446 nan 8.370 nan 0.000 0.460 17 A N 0.756 123.584 122.820 0.012 0.000 1.898 17 A HA -0.115 4.207 4.320 0.004 0.000 0.216 17 A C 2.383 179.971 177.584 0.007 0.000 1.181 17 A CA 0.746 52.788 52.037 0.007 0.000 0.620 17 A CB -0.688 18.316 19.000 0.005 0.000 0.819 17 A HN 0.172 nan 8.150 nan 0.000 0.442 18 I N -0.193 120.385 120.570 0.014 0.000 2.163 18 I HA -0.286 3.886 4.170 0.004 0.000 0.243 18 I C 2.333 178.455 176.117 0.008 0.000 1.085 18 I CA 1.264 62.573 61.300 0.015 0.000 1.347 18 I CB -0.303 37.717 38.000 0.033 0.000 1.044 18 I HN 0.305 nan 8.210 nan 0.000 0.408 19 L N -0.315 120.923 121.223 0.025 0.000 2.131 19 L HA -0.213 4.129 4.340 0.004 0.000 0.210 19 L C 2.523 179.389 176.870 -0.007 0.000 1.092 19 L CA 0.798 55.649 54.840 0.019 0.000 0.759 19 L CB -0.471 41.621 42.059 0.055 0.000 0.903 19 L HN 0.305 nan 8.230 nan 0.000 0.435 20 L N -0.693 120.529 121.223 -0.002 0.000 2.027 20 L HA -0.169 4.173 4.340 0.004 0.000 0.206 20 L C 2.757 179.616 176.870 -0.019 0.000 1.074 20 L CA 1.887 56.722 54.840 -0.008 0.000 0.745 20 L CB -0.580 41.477 42.059 -0.003 0.000 0.898 20 L HN 0.135 nan 8.230 nan 0.000 0.433 21 S N -0.623 115.066 115.700 -0.018 0.000 2.370 21 S HA -0.309 4.164 4.470 0.004 0.000 0.226 21 S C 2.234 176.808 174.600 -0.043 0.000 1.033 21 S CA 1.907 60.092 58.200 -0.025 0.000 1.011 21 S CB -0.403 62.786 63.200 -0.018 0.000 0.852 21 S HN 0.533 nan 8.310 nan 0.000 0.457 22 K N 0.452 120.815 120.400 -0.061 0.000 2.063 22 K HA -0.086 4.237 4.320 0.004 0.000 0.208 22 K C 2.146 178.686 176.600 -0.100 0.000 1.048 22 K CA 1.389 57.611 56.287 -0.108 0.000 0.928 22 K CB -0.547 31.844 32.500 -0.181 0.000 0.713 22 K HN 0.416 nan 8.250 nan 0.000 0.442 23 A N 1.161 123.938 122.820 -0.072 0.000 1.897 23 A HA -0.122 4.201 4.320 0.004 0.000 0.215 23 A C 1.885 179.444 177.584 -0.041 0.000 1.181 23 A CA 1.491 53.495 52.037 -0.055 0.000 0.620 23 A CB -0.303 18.677 19.000 -0.033 0.000 0.821 23 A HN 0.311 nan 8.150 nan 0.000 0.443 24 K N -0.029 120.350 120.400 -0.034 0.000 2.097 24 K HA -0.116 4.206 4.320 0.004 0.000 0.206 24 K C 1.572 178.155 176.600 -0.029 0.000 1.049 24 K CA 1.615 57.887 56.287 -0.026 0.000 0.933 24 K CB -0.113 32.375 32.500 -0.020 0.000 0.717 24 K HN 0.417 nan 8.250 nan 0.000 0.442 25 K N 0.470 120.848 120.400 -0.038 0.000 2.444 25 K HA -0.040 4.282 4.320 0.004 0.000 0.193 25 K C -0.190 176.384 176.600 -0.044 0.000 1.024 25 K CA 0.297 56.561 56.287 -0.038 0.000 1.077 25 K CB 0.235 32.711 32.500 -0.040 0.000 0.833 25 K HN 0.030 nan 8.250 nan 0.000 0.517 26 D N 0.985 121.354 120.400 -0.051 0.000 2.689 26 D HA -0.161 4.482 4.640 0.004 0.000 0.237 26 D C -1.146 175.113 176.300 -0.069 0.000 1.148 26 D CA 0.379 54.346 54.000 -0.054 0.000 0.656 26 D CB -0.716 40.063 40.800 -0.035 0.000 1.050 26 D HN -0.064 nan 8.370 nan 0.000 0.426 27 L N 0.421 121.584 121.223 -0.101 0.000 2.399 27 L HA 0.557 4.900 4.340 0.004 0.000 0.265 27 L C 1.050 177.809 176.870 -0.186 0.000 1.089 27 L CA -0.523 54.244 54.840 -0.121 0.000 0.802 27 L CB 1.408 43.391 42.059 -0.127 0.000 1.180 27 L HN 0.281 nan 8.230 nan 0.000 0.454 28 S N 0.161 115.767 115.700 -0.156 0.000 2.651 28 S HA 0.439 4.911 4.470 0.004 0.000 0.291 28 S C 1.068 175.543 174.600 -0.207 0.000 1.141 28 S CA -0.494 57.606 58.200 -0.167 0.000 1.027 28 S CB 0.519 63.696 63.200 -0.038 0.000 1.043 28 S HN 0.369 nan 8.310 nan 0.000 0.530 29 F N 1.123 121.077 119.950 0.007 0.000 2.161 29 F HA -0.031 4.498 4.527 0.004 0.000 0.300 29 F C 2.857 178.663 175.800 0.011 0.000 1.089 29 F CA 1.446 59.450 58.000 0.007 0.000 1.282 29 F CB -0.791 38.212 39.000 0.005 0.000 1.010 29 F HN 0.789 nan 8.300 nan 0.000 0.485 30 A N 0.636 123.557 122.820 0.167 0.000 1.883 30 A HA -0.272 4.050 4.320 0.004 0.000 0.217 30 A C 2.180 179.802 177.584 0.064 0.000 1.186 30 A CA 2.116 54.213 52.037 0.100 0.000 0.624 30 A CB -0.941 18.102 19.000 0.072 0.000 0.822 30 A HN 0.583 nan 8.150 nan 0.000 0.444 31 E N -0.333 119.888 120.200 0.035 0.000 2.216 31 E HA -0.062 4.291 4.350 0.004 0.000 0.192 31 E C 1.852 178.463 176.600 0.018 0.000 0.988 31 E CA 0.914 57.324 56.400 0.016 0.000 0.834 31 E CB -0.389 29.308 29.700 -0.003 0.000 0.772 31 E HN 0.631 nan 8.360 nan 0.000 0.479 32 I N 1.832 122.413 120.570 0.020 0.000 2.226 32 I HA -0.203 3.970 4.170 0.004 0.000 0.245 32 I C 2.596 178.750 176.117 0.061 0.000 1.100 32 I CA 1.269 62.588 61.300 0.032 0.000 1.374 32 I CB -0.235 37.783 38.000 0.031 0.000 1.057 32 I HN 0.207 nan 8.210 nan 0.000 0.413 33 A N -0.395 122.475 122.820 0.084 0.000 2.119 33 A HA -0.118 4.205 4.320 0.004 0.000 0.216 33 A C 0.874 178.494 177.584 0.060 0.000 1.152 33 A CA 0.222 52.309 52.037 0.085 0.000 0.708 33 A CB -0.594 18.467 19.000 0.102 0.000 0.805 33 A HN 0.387 nan 8.150 nan 0.000 0.460 34 D N -1.169 119.259 120.400 0.047 0.000 2.493 34 D HA 0.356 4.998 4.640 0.004 0.000 0.240 34 D C 1.296 177.613 176.300 0.028 0.000 1.142 34 D CA 1.740 55.760 54.000 0.033 0.000 0.872 34 D CB 0.184 40.999 40.800 0.025 0.000 1.173 34 D HN 0.490 nan 8.370 nan 0.000 0.467 35 G N 2.448 111.262 108.800 0.024 0.000 2.195 35 G HA2 -0.308 3.654 3.960 0.004 0.000 0.246 35 G HA3 -0.308 3.654 3.960 0.004 0.000 0.246 35 G C 1.225 176.139 174.900 0.022 0.000 0.984 35 G CA 0.478 45.590 45.100 0.019 0.000 0.633 35 G HN 0.588 nan 8.290 nan 0.000 0.525 36 T N -0.061 114.511 114.554 0.031 0.000 3.054 36 T HA 0.394 4.747 4.350 0.004 0.000 0.259 36 T C 2.168 176.884 174.700 0.027 0.000 1.092 36 T CA 2.176 64.299 62.100 0.038 0.000 1.121 36 T CB -0.458 68.446 68.868 0.059 0.000 0.912 36 T HN 2.034 nan 8.240 nan 0.000 0.489 37 G N 1.115 109.927 108.800 0.019 0.000 2.168 37 G HA2 -0.219 3.743 3.960 0.004 0.000 0.263 37 G HA3 -0.219 3.743 3.960 0.004 0.000 0.263 37 G C 0.009 174.906 174.900 -0.004 0.000 0.977 37 G CA 0.436 45.538 45.100 0.004 0.000 0.659 37 G HN 0.533 nan 8.290 nan 0.000 0.533 38 L N -0.086 121.149 121.223 0.020 0.000 2.333 38 L HA 0.811 5.154 4.340 0.004 0.000 0.269 38 L C 0.966 177.870 176.870 0.058 0.000 1.010 38 L CA -0.859 53.993 54.840 0.021 0.000 0.818 38 L CB 1.849 43.955 42.059 0.078 0.000 1.306 38 L HN 0.240 nan 8.230 nan 0.000 0.430 39 A N 0.789 123.642 122.820 0.055 0.000 2.498 39 A HA 0.038 4.361 4.320 0.004 0.000 0.239 39 A C 1.133 178.782 177.584 0.107 0.000 1.068 39 A CA 0.018 52.094 52.037 0.065 0.000 0.766 39 A CB 0.240 19.269 19.000 0.049 0.000 1.003 39 A HN 0.963 nan 8.150 nan 0.000 0.497 40 E N 1.747 121.990 120.200 0.072 0.000 2.118 40 E HA -0.223 4.129 4.350 0.004 0.000 0.195 40 E C 2.029 178.653 176.600 0.041 0.000 0.992 40 E CA 1.466 57.908 56.400 0.071 0.000 0.804 40 E CB -0.126 29.609 29.700 0.059 0.000 0.741 40 E HN 0.823 nan 8.360 nan 0.000 0.458 41 A N 0.415 123.253 122.820 0.031 0.000 1.933 41 A HA -0.170 4.152 4.320 0.004 0.000 0.218 41 A C 1.948 179.542 177.584 0.017 0.000 1.175 41 A CA 1.168 53.201 52.037 -0.007 0.000 0.628 41 A CB -0.776 18.220 19.000 -0.007 0.000 0.814 41 A HN 0.473 nan 8.150 nan 0.000 0.444 42 F N 0.570 120.499 119.950 -0.035 0.000 2.084 42 F HA -0.135 4.395 4.527 0.005 0.000 0.296 42 F C 2.278 178.070 175.800 -0.013 0.000 1.111 42 F CA 2.000 59.987 58.000 -0.020 0.000 1.224 42 F CB -0.220 38.773 39.000 -0.013 0.000 0.991 42 F HN 0.028 nan 8.300 nan 0.000 0.471 43 V N -0.215 119.770 119.914 0.119 0.000 2.343 43 V HA -0.317 3.805 4.120 0.004 0.000 0.247 43 V C 2.289 178.355 176.094 -0.047 0.000 1.051 43 V CA 2.383 64.715 62.300 0.053 0.000 1.036 43 V CB -1.195 30.705 31.823 0.129 0.000 0.654 43 V HN 0.428 nan 8.190 nan 0.000 0.451 44 T N 0.491 115.008 114.554 -0.062 0.000 2.708 44 T HA -0.165 4.187 4.350 0.004 0.000 0.266 44 T C 2.120 176.698 174.700 -0.204 0.000 1.037 44 T CA 1.636 63.642 62.100 -0.158 0.000 1.146 44 T CB -0.515 68.129 68.868 -0.374 0.000 0.865 44 T HN 0.571 nan 8.240 nan 0.000 0.435 45 A N 1.652 124.333 122.820 -0.232 0.000 1.917 45 A HA -0.015 4.307 4.320 0.004 0.000 0.219 45 A C 2.653 180.089 177.584 -0.246 0.000 1.182 45 A CA 2.161 54.053 52.037 -0.243 0.000 0.633 45 A CB -1.230 17.605 19.000 -0.275 0.000 0.819 45 A HN 0.534 nan 8.150 nan 0.000 0.448 46 A N -0.209 122.421 122.820 -0.317 0.000 1.883 46 A HA -0.084 4.239 4.320 0.004 0.000 0.217 46 A C 2.170 179.690 177.584 -0.107 0.000 1.186 46 A CA 1.574 53.469 52.037 -0.237 0.000 0.624 46 A CB -0.714 18.138 19.000 -0.246 0.000 0.822 46 A HN 0.506 nan 8.150 nan 0.000 0.444 47 L N -0.742 120.448 121.223 -0.056 0.000 2.043 47 L HA -0.177 4.166 4.340 0.004 0.000 0.212 47 L C 1.867 178.736 176.870 -0.001 0.000 1.075 47 L CA 1.057 55.904 54.840 0.011 0.000 0.752 47 L CB -0.556 41.566 42.059 0.104 0.000 0.891 47 L HN 0.355 nan 8.230 nan 0.000 0.432 48 L N -0.283 120.916 121.223 -0.040 0.000 2.627 48 L HA 0.197 4.539 4.340 0.004 0.000 0.232 48 L C 1.293 178.131 176.870 -0.054 0.000 1.150 48 L CA 0.414 55.229 54.840 -0.042 0.000 0.917 48 L CB -0.415 41.598 42.059 -0.076 0.000 1.104 48 L HN 0.486 nan 8.230 nan 0.000 0.445 49 G N -0.106 108.657 108.800 -0.061 0.000 2.141 49 G HA2 -0.232 3.730 3.960 0.004 0.000 0.242 49 G HA3 -0.232 3.730 3.960 0.004 0.000 0.242 49 G C 0.714 175.570 174.900 -0.072 0.000 0.982 49 G CA -0.009 45.057 45.100 -0.056 0.000 0.662 49 G HN 0.372 nan 8.290 nan 0.000 0.527 50 Q N -0.830 118.906 119.800 -0.107 0.000 2.217 50 Q HA 0.264 4.607 4.340 0.004 0.000 0.217 50 Q C 0.761 176.673 176.000 -0.147 0.000 0.844 50 Q CA 0.665 56.402 55.803 -0.111 0.000 0.957 50 Q CB 0.885 29.558 28.738 -0.110 0.000 1.127 50 Q HN 0.659 nan 8.270 nan 0.000 0.503 51 Q N -0.566 119.111 119.800 -0.205 0.000 2.534 51 Q HA 0.703 5.045 4.340 0.004 0.000 0.290 51 Q C -1.371 174.524 176.000 -0.175 0.000 0.991 51 Q CA -0.616 55.025 55.803 -0.269 0.000 0.783 51 Q CB 2.019 30.294 28.738 -0.773 0.000 1.470 51 Q HN 0.058 nan 8.270 nan 0.000 0.406 52 A N 1.335 124.121 122.820 -0.057 0.000 2.305 52 A HA 0.725 5.047 4.320 0.004 0.000 0.322 52 A C -0.581 177.066 177.584 0.106 0.000 1.187 52 A CA -0.506 51.545 52.037 0.023 0.000 0.825 52 A CB 0.475 19.514 19.000 0.065 0.000 1.164 52 A HN 0.557 nan 8.150 nan 0.000 0.498 53 L N 3.238 124.511 121.223 0.084 0.000 2.312 53 L HA 0.347 4.689 4.340 0.004 0.000 0.281 53 L C -1.992 174.947 176.870 0.117 0.000 1.070 53 L CA -1.890 53.037 54.840 0.145 0.000 0.805 53 L CB 1.319 43.433 42.059 0.091 0.000 1.174 53 L HN 0.479 nan 8.230 nan 0.000 0.434 54 P HA 0.010 nan 4.420 nan 0.000 0.269 54 P C 0.147 177.478 177.300 0.052 0.000 1.217 54 P CA -0.131 63.010 63.100 0.068 0.000 0.783 54 P CB 0.722 32.451 31.700 0.049 0.000 0.898 55 A N 1.702 124.543 122.820 0.035 0.000 1.908 55 A HA -0.223 4.100 4.320 0.004 0.000 0.218 55 A C 1.736 179.336 177.584 0.027 0.000 1.181 55 A CA 1.986 54.040 52.037 0.028 0.000 0.627 55 A CB -1.288 17.724 19.000 0.020 0.000 0.818 55 A HN 0.494 nan 8.150 nan 0.000 0.445 56 D N -0.044 120.371 120.400 0.025 0.000 2.117 56 D HA -0.043 4.599 4.640 0.004 0.000 0.197 56 D C 2.216 178.534 176.300 0.029 0.000 0.987 56 D CA 1.536 55.550 54.000 0.022 0.000 0.829 56 D CB -0.404 40.406 40.800 0.017 0.000 0.961 56 D HN 0.436 nan 8.370 nan 0.000 0.460 57 A N 0.949 123.793 122.820 0.040 0.000 1.930 57 A HA 0.036 4.359 4.320 0.004 0.000 0.217 57 A C 2.310 179.923 177.584 0.049 0.000 1.175 57 A CA 1.903 53.971 52.037 0.052 0.000 0.627 57 A CB -0.653 18.394 19.000 0.078 0.000 0.815 57 A HN 0.215 nan 8.150 nan 0.000 0.443 58 A N 0.018 122.866 122.820 0.046 0.000 1.908 58 A HA -0.209 4.114 4.320 0.004 0.000 0.218 58 A C 2.269 179.869 177.584 0.027 0.000 1.181 58 A CA 1.694 53.752 52.037 0.036 0.000 0.627 58 A CB -0.477 18.543 19.000 0.033 0.000 0.818 58 A HN 0.550 nan 8.150 nan 0.000 0.445 59 R N -1.446 119.068 120.500 0.024 0.000 2.090 59 R HA -0.020 4.323 4.340 0.004 0.000 0.228 59 R C 2.149 178.460 176.300 0.018 0.000 1.110 59 R CA 1.246 57.357 56.100 0.018 0.000 0.973 59 R CB -0.467 29.842 30.300 0.015 0.000 0.869 59 R HN 0.494 nan 8.270 nan 0.000 0.440 60 L N 0.866 122.102 121.223 0.022 0.000 2.005 60 L HA -0.156 4.186 4.340 0.004 0.000 0.207 60 L C 2.369 179.252 176.870 0.021 0.000 1.072 60 L CA 1.482 56.334 54.840 0.020 0.000 0.744 60 L CB -0.369 41.705 42.059 0.024 0.000 0.895 60 L HN 0.062 nan 8.230 nan 0.000 0.433 61 V N -2.489 117.442 119.914 0.028 0.000 2.490 61 V HA -0.070 4.052 4.120 0.004 0.000 0.250 61 V C 2.290 178.394 176.094 0.018 0.000 1.061 61 V CA 1.710 64.026 62.300 0.027 0.000 1.064 61 V CB -1.967 29.880 31.823 0.040 0.000 0.670 61 V HN 0.442 nan 8.190 nan 0.000 0.461 62 G N -0.044 108.766 108.800 0.017 0.000 2.422 62 G HA2 -0.113 3.849 3.960 0.004 0.000 0.218 62 G HA3 -0.113 3.849 3.960 0.004 0.000 0.218 62 G C 1.734 176.638 174.900 0.007 0.000 1.146 62 G CA 1.215 46.322 45.100 0.011 0.000 0.769 62 G HN 0.893 nan 8.290 nan 0.000 0.547 63 A N 1.021 123.845 122.820 0.007 0.000 1.877 63 A HA -0.014 4.309 4.320 0.004 0.000 0.216 63 A C 2.299 179.883 177.584 0.001 0.000 1.186 63 A CA 1.929 53.968 52.037 0.004 0.000 0.620 63 A CB -0.379 18.624 19.000 0.005 0.000 0.822 63 A HN 0.359 nan 8.150 nan 0.000 0.443 64 K N -0.707 119.694 120.400 0.001 0.000 2.147 64 K HA -0.013 4.310 4.320 0.004 0.000 0.205 64 K C 1.333 177.927 176.600 -0.011 0.000 1.049 64 K CA 1.240 57.524 56.287 -0.005 0.000 0.936 64 K CB -0.256 32.242 32.500 -0.004 0.000 0.722 64 K HN 0.454 nan 8.250 nan 0.000 0.446 65 L N 0.431 121.649 121.223 -0.008 0.000 2.607 65 L HA 0.052 4.394 4.340 0.004 0.000 0.228 65 L C -0.491 176.374 176.870 -0.009 0.000 1.123 65 L CA -0.106 54.726 54.840 -0.012 0.000 0.890 65 L CB 0.157 42.211 42.059 -0.009 0.000 1.103 65 L HN 0.127 nan 8.230 nan 0.000 0.468 66 D N 1.066 121.463 120.400 -0.005 0.000 2.723 66 D HA -0.164 4.478 4.640 0.004 0.000 0.236 66 D C -0.164 176.135 176.300 -0.002 0.000 1.138 66 D CA 0.840 54.838 54.000 -0.004 0.000 0.676 66 D CB -1.100 39.697 40.800 -0.006 0.000 1.069 66 D HN 0.198 nan 8.370 nan 0.000 0.430 67 L N 0.673 121.897 121.223 0.001 0.000 2.395 67 L HA 0.232 4.574 4.340 0.004 0.000 0.269 67 L C 1.339 178.211 176.870 0.003 0.000 1.133 67 L CA -0.795 54.047 54.840 0.002 0.000 0.812 67 L CB 0.642 42.704 42.059 0.005 0.000 1.125 67 L HN 0.023 nan 8.230 nan 0.000 0.452 68 D N 0.966 121.367 120.400 0.003 0.000 2.384 68 D HA -0.019 4.623 4.640 0.004 0.000 0.244 68 D C 0.664 176.966 176.300 0.004 0.000 1.251 68 D CA -0.358 53.644 54.000 0.003 0.000 0.961 68 D CB 0.714 41.515 40.800 0.002 0.000 1.116 68 D HN 0.346 nan 8.370 nan 0.000 0.484 69 E N -0.289 119.913 120.200 0.004 0.000 2.106 69 E HA -0.126 4.227 4.350 0.004 0.000 0.192 69 E C 1.373 177.976 176.600 0.005 0.000 0.984 69 E CA 0.947 57.349 56.400 0.005 0.000 0.806 69 E CB -0.240 29.462 29.700 0.004 0.000 0.750 69 E HN 0.497 nan 8.360 nan 0.000 0.458 70 D N 0.232 120.635 120.400 0.004 0.000 2.117 70 D HA -0.072 4.570 4.640 0.004 0.000 0.197 70 D C 2.008 178.311 176.300 0.004 0.000 0.987 70 D CA 0.953 54.955 54.000 0.004 0.000 0.829 70 D CB -0.213 40.588 40.800 0.003 0.000 0.961 70 D HN -0.011 nan 8.370 nan 0.000 0.460 71 S N 0.168 115.871 115.700 0.005 0.000 2.368 71 S HA -0.075 4.398 4.470 0.004 0.000 0.225 71 S C 2.178 176.782 174.600 0.007 0.000 1.030 71 S CA 0.459 58.662 58.200 0.005 0.000 0.999 71 S CB -0.136 63.067 63.200 0.005 0.000 0.844 71 S HN 0.262 nan 8.310 nan 0.000 0.459 72 I N 0.927 121.502 120.570 0.008 0.000 2.286 72 I HA -0.177 3.995 4.170 0.004 0.000 0.248 72 I C 2.268 178.392 176.117 0.012 0.000 1.115 72 I CA 0.759 62.066 61.300 0.011 0.000 1.392 72 I CB -0.251 37.755 38.000 0.011 0.000 1.065 72 I HN 0.223 nan 8.210 nan 0.000 0.418 73 L N 0.615 121.844 121.223 0.009 0.000 2.027 73 L HA -0.170 4.172 4.340 0.004 0.000 0.206 73 L C 2.326 179.202 176.870 0.009 0.000 1.074 73 L CA 1.777 56.622 54.840 0.009 0.000 0.745 73 L CB -0.511 41.552 42.059 0.007 0.000 0.898 73 L HN 0.118 nan 8.230 nan 0.000 0.433 74 L N -1.062 120.165 121.223 0.006 0.000 2.089 74 L HA -0.297 4.046 4.340 0.004 0.000 0.213 74 L C 2.478 179.350 176.870 0.003 0.000 1.079 74 L CA 1.397 56.239 54.840 0.004 0.000 0.758 74 L CB -0.632 41.428 42.059 0.002 0.000 0.891 74 L HN 0.323 nan 8.230 nan 0.000 0.433 75 L N -0.918 120.309 121.223 0.006 0.000 2.265 75 L HA -0.211 4.131 4.340 0.004 0.000 0.215 75 L C 2.351 179.227 176.870 0.011 0.000 1.117 75 L CA 0.965 55.809 54.840 0.005 0.000 0.782 75 L CB -0.291 41.775 42.059 0.011 0.000 0.914 75 L HN 0.372 nan 8.230 nan 0.000 0.441 76 Q N -1.042 118.768 119.800 0.017 0.000 2.424 76 Q HA 0.114 4.457 4.340 0.004 0.000 0.204 76 Q C 0.504 176.517 176.000 0.022 0.000 0.933 76 Q CA 0.064 55.882 55.803 0.025 0.000 0.929 76 Q CB 0.294 29.047 28.738 0.024 0.000 1.037 76 Q HN 0.452 nan 8.270 nan 0.000 0.511 77 M N 1.263 120.870 119.600 0.013 0.000 2.238 77 M HA 0.100 4.582 4.480 0.004 0.000 0.347 77 M C -0.090 176.216 176.300 0.009 0.000 1.173 77 M CA -0.240 55.066 55.300 0.010 0.000 1.147 77 M CB 0.692 33.295 32.600 0.004 0.000 1.547 77 M HN -0.011 nan 8.290 nan 0.000 0.455 78 I N 5.137 125.714 120.570 0.011 0.000 2.587 78 I HA 0.122 4.295 4.170 0.004 0.000 0.284 78 I C -1.815 174.302 176.117 -0.001 0.000 1.134 78 I CA -2.164 59.142 61.300 0.010 0.000 1.410 78 I CB -0.603 37.406 38.000 0.014 0.000 1.392 78 I HN 0.332 nan 8.210 nan 0.000 0.545 79 P HA 0.115 nan 4.420 nan 0.000 0.276 79 P C -0.496 176.794 177.300 -0.015 0.000 1.252 79 P CA -0.730 62.359 63.100 -0.018 0.000 0.802 79 P CB 1.425 33.106 31.700 -0.033 0.000 1.035 80 L N 3.023 124.236 121.223 -0.016 0.000 2.312 80 L HA 0.231 4.573 4.340 0.004 0.000 0.287 80 L C 0.498 177.355 176.870 -0.021 0.000 1.091 80 L CA -0.182 54.649 54.840 -0.016 0.000 0.846 80 L CB -0.806 41.245 42.059 -0.013 0.000 1.219 80 L HN 0.407 nan 8.230 nan 0.000 0.439 81 R N 3.241 123.726 120.500 -0.024 0.000 2.560 81 R HA 0.631 4.973 4.340 0.004 0.000 0.270 81 R C 0.072 176.354 176.300 -0.030 0.000 1.074 81 R CA 0.020 56.101 56.100 -0.032 0.000 1.140 81 R CB 0.921 31.200 30.300 -0.035 0.000 1.073 81 R HN 0.852 nan 8.270 nan 0.000 0.527 82 G N 0.321 109.100 108.800 -0.034 0.000 2.486 82 G HA2 -0.105 3.858 3.960 0.004 0.000 0.220 82 G HA3 -0.105 3.858 3.960 0.004 0.000 0.220 82 G C 0.151 175.033 174.900 -0.030 0.000 1.313 82 G CA -0.444 44.637 45.100 -0.031 0.000 1.187 82 G HN 0.843 nan 8.290 nan 0.000 0.599 83 C N 1.206 120.486 119.300 -0.035 0.000 2.594 83 C HA 0.570 5.032 4.460 0.004 0.000 0.265 83 C C 1.284 176.259 174.990 -0.024 0.000 1.351 83 C CA -0.447 58.552 59.018 -0.033 0.000 1.744 83 C CB -1.229 26.485 27.740 -0.044 0.000 1.890 83 C HN 0.575 nan 8.230 nan 0.000 0.551 84 I N 2.711 123.268 120.570 -0.022 0.000 2.371 84 I HA 0.173 4.345 4.170 0.004 0.000 0.290 84 I C 1.335 177.440 176.117 -0.020 0.000 1.028 84 I CA 0.252 61.540 61.300 -0.020 0.000 1.345 84 I CB 0.855 38.840 38.000 -0.026 0.000 1.407 84 I HN 0.173 nan 8.210 nan 0.000 0.501 85 D N 3.871 124.261 120.400 -0.016 0.000 2.092 85 D HA -0.229 4.414 4.640 0.004 0.000 0.193 85 D C 0.616 176.904 176.300 -0.019 0.000 0.994 85 D CA 1.655 55.646 54.000 -0.015 0.000 0.828 85 D CB 0.260 41.053 40.800 -0.011 0.000 0.963 85 D HN 0.582 nan 8.370 nan 0.000 0.450 86 D N -1.741 118.643 120.400 -0.025 0.000 2.846 86 D HA 0.244 4.886 4.640 0.004 0.000 0.279 86 D C 0.061 176.336 176.300 -0.042 0.000 1.222 86 D CA -0.294 53.690 54.000 -0.027 0.000 0.769 86 D CB -0.204 40.583 40.800 -0.023 0.000 1.299 86 D HN 0.186 nan 8.370 nan 0.000 0.537 87 R N -0.241 120.233 120.500 -0.045 0.000 2.299 87 R HA -0.204 4.138 4.340 0.004 0.000 0.153 87 R C 0.056 176.275 176.300 -0.134 0.000 0.885 87 R CA 1.645 57.709 56.100 -0.060 0.000 1.883 87 R CB -1.210 29.067 30.300 -0.038 0.000 0.864 87 R HN 0.302 nan 8.270 nan 0.000 0.666 88 I N 2.331 122.797 120.570 -0.174 0.000 2.362 88 I HA 0.326 4.499 4.170 0.004 0.000 0.289 88 I C -2.149 173.876 176.117 -0.153 0.000 0.994 88 I CA -3.085 58.016 61.300 -0.333 0.000 1.158 88 I CB 0.842 38.661 38.000 -0.301 0.000 1.315 88 I HN -0.088 nan 8.210 nan 0.000 0.451 89 P HA 0.116 nan 4.420 nan 0.000 0.268 89 P C 1.033 178.386 177.300 0.088 0.000 1.205 89 P CA 0.060 63.180 63.100 0.034 0.000 0.771 89 P CB 0.566 32.329 31.700 0.105 0.000 0.858 90 T N -1.857 112.721 114.554 0.041 0.000 3.035 90 T HA -0.004 4.349 4.350 0.004 0.000 0.259 90 T C 0.526 175.247 174.700 0.034 0.000 1.078 90 T CA 0.222 62.328 62.100 0.011 0.000 1.132 90 T CB -0.534 68.328 68.868 -0.011 0.000 0.900 90 T HN 0.309 nan 8.240 nan 0.000 0.480 91 D N 2.812 123.255 120.400 0.071 0.000 2.383 91 D HA 0.245 4.887 4.640 0.004 0.000 0.252 91 D C -1.610 174.766 176.300 0.127 0.000 1.166 91 D CA -2.156 51.891 54.000 0.079 0.000 0.879 91 D CB 1.515 42.362 40.800 0.078 0.000 1.164 91 D HN -0.015 nan 8.370 nan 0.000 0.462 92 P HA -0.153 nan 4.420 nan 0.000 0.216 92 P C 1.091 178.483 177.300 0.154 0.000 1.153 92 P CA 1.344 64.520 63.100 0.126 0.000 0.858 92 P CB 0.144 31.884 31.700 0.067 0.000 0.789 93 T N -1.005 113.629 114.554 0.132 0.000 2.684 93 T HA -0.152 4.200 4.350 0.004 0.000 0.267 93 T C 1.790 176.644 174.700 0.258 0.000 1.036 93 T CA 1.539 63.733 62.100 0.157 0.000 1.148 93 T CB -0.748 68.208 68.868 0.147 0.000 0.863 93 T HN 0.121 nan 8.240 nan 0.000 0.436 94 M N -0.494 119.253 119.600 0.245 0.000 2.200 94 M HA 0.040 4.522 4.480 0.004 0.000 0.265 94 M C 2.188 178.666 176.300 0.297 0.000 1.066 94 M CA 1.268 56.745 55.300 0.294 0.000 1.127 94 M CB -0.413 32.288 32.600 0.167 0.000 1.379 94 M HN 0.203 nan 8.290 nan 0.000 0.420 95 Y N 1.673 122.062 120.300 0.149 0.000 2.207 95 Y HA -0.280 4.268 4.550 -0.003 0.000 0.287 95 Y C 2.538 178.530 175.900 0.153 0.000 1.156 95 Y CA 1.681 59.868 58.100 0.145 0.000 1.182 95 Y CB -0.154 38.355 38.460 0.081 0.000 0.979 95 Y HN 0.205 nan 8.280 nan 0.000 0.521 96 Q N -0.467 119.371 119.800 0.064 0.000 2.152 96 Q HA -0.224 4.118 4.340 0.004 0.000 0.206 96 Q C 2.156 177.992 176.000 -0.273 0.000 0.985 96 Q CA 1.993 57.712 55.803 -0.141 0.000 0.863 96 Q CB -0.784 27.809 28.738 -0.242 0.000 0.904 96 Q HN 0.592 nan 8.270 nan 0.000 0.422 97 F N -0.986 118.949 119.950 -0.024 0.000 2.186 97 F HA -0.206 4.322 4.527 0.001 0.000 0.299 97 F C 2.304 178.065 175.800 -0.065 0.000 1.090 97 F CA 1.005 58.991 58.000 -0.025 0.000 1.307 97 F CB -0.622 38.382 39.000 0.006 0.000 1.019 97 F HN 0.095 nan 8.300 nan 0.000 0.489 98 Y N 1.170 121.412 120.300 -0.097 0.000 2.224 98 Y HA -0.256 4.298 4.550 0.007 0.000 0.289 98 Y C 2.444 178.153 175.900 -0.319 0.000 1.146 98 Y CA 1.970 59.925 58.100 -0.241 0.000 1.182 98 Y CB -0.525 37.707 38.460 -0.380 0.000 0.983 98 Y HN 0.188 nan 8.280 nan 0.000 0.524 99 E N -0.243 119.693 120.200 -0.440 0.000 2.106 99 E HA -0.231 4.122 4.350 0.004 0.000 0.192 99 E C 2.100 178.584 176.600 -0.193 0.000 0.984 99 E CA 1.413 57.620 56.400 -0.322 0.000 0.806 99 E CB -0.214 29.398 29.700 -0.147 0.000 0.750 99 E HN 0.566 nan 8.360 nan 0.000 0.458 100 M N 0.298 119.826 119.600 -0.120 0.000 2.144 100 M HA -0.210 4.272 4.480 0.004 0.000 0.260 100 M C 2.183 178.484 176.300 0.002 0.000 1.067 100 M CA 1.387 56.692 55.300 0.008 0.000 1.095 100 M CB -0.161 32.459 32.600 0.032 0.000 1.365 100 M HN 0.229 nan 8.290 nan 0.000 0.406 101 L N -0.907 120.238 121.223 -0.130 0.000 2.109 101 L HA -0.158 4.184 4.340 0.004 0.000 0.207 101 L C 2.646 179.371 176.870 -0.241 0.000 1.086 101 L CA 0.755 55.496 54.840 -0.165 0.000 0.760 101 L CB -0.786 41.141 42.059 -0.220 0.000 0.910 101 L HN 0.334 nan 8.230 nan 0.000 0.437 102 Q N -0.148 119.423 119.800 -0.381 0.000 2.170 102 Q HA -0.131 4.211 4.340 0.004 0.000 0.203 102 Q C 2.309 178.197 176.000 -0.187 0.000 0.976 102 Q CA 1.317 56.944 55.803 -0.293 0.000 0.858 102 Q CB -0.079 28.486 28.738 -0.289 0.000 0.907 102 Q HN 0.412 nan 8.270 nan 0.000 0.433 103 V N -1.279 118.524 119.914 -0.186 0.000 2.426 103 V HA -0.141 3.982 4.120 0.004 0.000 0.242 103 V C 1.207 177.065 176.094 -0.393 0.000 1.036 103 V CA 1.282 63.407 62.300 -0.293 0.000 1.044 103 V CB -0.347 31.273 31.823 -0.339 0.000 0.688 103 V HN 0.255 nan 8.190 nan 0.000 0.462 104 Y N 0.464 120.720 120.300 -0.073 0.000 2.467 104 Y HA 0.362 4.915 4.550 0.004 0.000 0.250 104 Y C 2.218 178.083 175.900 -0.058 0.000 1.155 104 Y CA 0.309 58.377 58.100 -0.054 0.000 1.249 104 Y CB 0.073 38.508 38.460 -0.042 0.000 1.146 104 Y HN 0.220 nan 8.280 nan 0.000 0.524 105 G N 0.409 109.225 108.800 0.025 0.000 2.469 105 G HA2 -0.335 3.627 3.960 0.004 0.000 0.219 105 G HA3 -0.335 3.627 3.960 0.004 0.000 0.219 105 G C 1.789 176.689 174.900 -0.001 0.000 1.150 105 G CA 1.934 47.031 45.100 -0.005 0.000 0.763 105 G HN 0.427 nan 8.290 nan 0.000 0.561 106 T N -2.152 112.398 114.554 -0.006 0.000 2.985 106 T HA -0.024 4.328 4.350 0.004 0.000 0.266 106 T C 2.296 177.006 174.700 0.017 0.000 1.076 106 T CA 1.813 63.913 62.100 0.000 0.000 1.135 106 T CB -0.454 68.410 68.868 -0.006 0.000 0.890 106 T HN 0.152 nan 8.240 nan 0.000 0.480 107 T N 2.462 117.044 114.554 0.048 0.000 2.777 107 T HA 0.139 4.491 4.350 0.004 0.000 0.266 107 T C 1.882 176.614 174.700 0.054 0.000 1.040 107 T CA 1.015 63.164 62.100 0.082 0.000 1.141 107 T CB -0.509 68.476 68.868 0.195 0.000 0.868 107 T HN 0.274 nan 8.240 nan 0.000 0.444 108 L N 0.873 122.126 121.223 0.049 0.000 2.012 108 L HA -0.177 4.165 4.340 0.004 0.000 0.210 108 L C 2.706 179.535 176.870 -0.068 0.000 1.073 108 L CA 1.608 56.448 54.840 -0.001 0.000 0.748 108 L CB -0.515 41.545 42.059 0.001 0.000 0.891 108 L HN 0.229 nan 8.230 nan 0.000 0.431 109 K N 0.190 120.536 120.400 -0.090 0.000 2.020 109 K HA -0.248 4.074 4.320 0.004 0.000 0.212 109 K C 2.125 178.561 176.600 -0.274 0.000 1.050 109 K CA 1.675 57.831 56.287 -0.218 0.000 0.929 109 K CB -0.176 32.267 32.500 -0.095 0.000 0.714 109 K HN 0.284 nan 8.250 nan 0.000 0.443 110 A N 1.295 124.072 122.820 -0.071 0.000 1.877 110 A HA -0.130 4.193 4.320 0.004 0.000 0.216 110 A C 2.172 179.761 177.584 0.010 0.000 1.186 110 A CA 1.470 53.514 52.037 0.011 0.000 0.620 110 A CB -0.634 18.390 19.000 0.039 0.000 0.822 110 A HN 0.355 nan 8.150 nan 0.000 0.443 111 L N -0.566 120.658 121.223 0.002 0.000 2.156 111 L HA -0.109 4.233 4.340 0.004 0.000 0.208 111 L C 2.501 179.408 176.870 0.062 0.000 1.095 111 L CA 0.693 55.551 54.840 0.029 0.000 0.770 111 L CB -0.538 41.541 42.059 0.033 0.000 0.914 111 L HN 0.241 nan 8.230 nan 0.000 0.439 112 V N -0.520 119.403 119.914 0.015 0.000 2.295 112 V HA -0.308 3.814 4.120 0.004 0.000 0.246 112 V C 2.558 178.722 176.094 0.116 0.000 1.049 112 V CA 1.723 64.066 62.300 0.072 0.000 1.024 112 V CB -0.767 30.979 31.823 -0.128 0.000 0.648 112 V HN 0.447 nan 8.190 nan 0.000 0.447 113 H N -0.126 119.004 119.070 0.101 0.000 2.353 113 H HA -0.161 4.396 4.556 0.003 0.000 0.300 113 H C 2.320 177.675 175.328 0.045 0.000 1.090 113 H CA 1.922 58.017 56.048 0.079 0.000 1.327 113 H CB -0.227 29.575 29.762 0.067 0.000 1.383 113 H HN 0.595 nan 8.280 nan 0.000 0.508 114 E N 1.107 121.388 120.200 0.135 0.000 2.047 114 E HA -0.126 4.226 4.350 0.004 0.000 0.191 114 E C 1.818 178.399 176.600 -0.031 0.000 0.987 114 E CA 0.984 57.413 56.400 0.049 0.000 0.799 114 E CB 0.204 29.922 29.700 0.030 0.000 0.752 114 E HN 0.353 nan 8.360 nan 0.000 0.449 115 K N -1.139 119.219 120.400 -0.070 0.000 2.167 115 K HA -0.025 4.297 4.320 0.004 0.000 0.203 115 K C 1.428 177.694 176.600 -0.557 0.000 1.052 115 K CA 1.062 57.158 56.287 -0.318 0.000 0.956 115 K CB 0.155 32.404 32.500 -0.418 0.000 0.735 115 K HN 0.161 nan 8.250 nan 0.000 0.451 116 F N -0.923 118.855 119.950 -0.286 0.000 2.537 116 F HA 0.293 4.823 4.527 0.005 0.000 0.275 116 F C 1.108 176.614 175.800 -0.489 0.000 0.947 116 F CA 0.220 57.838 58.000 -0.637 0.000 1.238 116 F CB 0.865 39.095 39.000 -1.283 0.000 1.071 116 F HN 0.086 nan 8.300 nan 0.000 0.749 117 G N -0.099 108.703 108.800 0.004 0.000 2.325 117 G HA2 0.016 3.979 3.960 0.004 0.000 0.285 117 G HA3 0.016 3.979 3.960 0.004 0.000 0.285 117 G C -1.930 173.193 174.900 0.371 0.000 1.303 117 G CA -0.979 44.239 45.100 0.198 0.000 0.970 117 G HN -0.026 nan 8.290 nan 0.000 0.490 118 D N 0.507 121.050 120.400 0.237 0.000 2.443 118 D HA 0.558 5.201 4.640 0.004 0.000 0.239 118 D C 0.995 177.490 176.300 0.325 0.000 1.136 118 D CA 2.454 56.531 54.000 0.128 0.000 0.879 118 D CB 0.824 41.613 40.800 -0.018 0.000 1.195 118 D HN 1.847 nan 8.370 nan 0.000 0.443 119 G N 1.517 110.504 108.800 0.312 0.000 2.236 119 G HA2 0.109 4.071 3.960 0.004 0.000 0.231 119 G HA3 0.109 4.071 3.960 0.004 0.000 0.231 119 G C -0.860 174.194 174.900 0.257 0.000 1.334 119 G CA -0.181 45.050 45.100 0.218 0.000 1.137 119 G HN 0.901 nan 8.290 nan 0.000 0.482 120 I N -2.335 118.322 120.570 0.145 0.000 2.969 120 I HA 0.795 4.967 4.170 0.004 0.000 0.307 120 I C -0.781 175.365 176.117 0.049 0.000 1.149 120 I CA -1.595 59.750 61.300 0.075 0.000 1.008 120 I CB 2.135 40.141 38.000 0.010 0.000 1.232 120 I HN 0.436 nan 8.210 nan 0.000 0.435 121 I N 2.751 123.300 120.570 -0.035 0.000 2.325 121 I HA 0.232 4.404 4.170 0.004 0.000 0.291 121 I C 0.665 176.750 176.117 -0.054 0.000 1.019 121 I CA 0.081 61.334 61.300 -0.078 0.000 1.302 121 I CB 0.948 38.868 38.000 -0.134 0.000 1.401 121 I HN 0.709 nan 8.210 nan 0.000 0.485 122 S N 4.677 120.360 115.700 -0.029 0.000 2.531 122 S HA 0.358 4.830 4.470 0.004 0.000 0.279 122 S C 1.117 175.670 174.600 -0.078 0.000 1.305 122 S CA -0.230 57.947 58.200 -0.038 0.000 1.058 122 S CB 0.806 64.002 63.200 -0.007 0.000 0.899 122 S HN 0.725 nan 8.310 nan 0.000 0.493 123 A N 5.561 128.243 122.820 -0.230 0.000 2.238 123 A HA 0.210 4.533 4.320 0.004 0.000 0.208 123 A C 1.403 178.847 177.584 -0.234 0.000 1.177 123 A CA 0.220 51.937 52.037 -0.533 0.000 0.804 123 A CB -0.267 18.445 19.000 -0.479 0.000 0.823 123 A HN 0.811 nan 8.150 nan 0.000 0.482 124 I N -0.990 119.560 120.570 -0.033 0.000 3.132 124 I HA 0.047 4.220 4.170 0.004 0.000 0.255 124 I C 0.486 176.675 176.117 0.120 0.000 1.118 124 I CA 0.486 61.813 61.300 0.044 0.000 1.463 124 I CB -0.939 37.066 38.000 0.009 0.000 1.356 124 I HN 0.253 nan 8.210 nan 0.000 0.463 125 N N 2.065 120.825 118.700 0.101 0.000 2.739 125 N HA 0.079 4.821 4.740 0.004 0.000 0.266 125 N C -1.487 174.136 175.510 0.188 0.000 1.168 125 N CA 0.161 53.273 53.050 0.104 0.000 1.055 125 N CB -0.477 38.041 38.487 0.052 0.000 1.393 125 N HN 0.042 nan 8.380 nan 0.000 0.514 126 F N 2.169 122.116 119.950 -0.005 0.000 2.672 126 F HA 0.388 4.918 4.527 0.006 0.000 0.311 126 F C -1.542 174.263 175.800 0.007 0.000 1.113 126 F CA -0.852 57.146 58.000 -0.003 0.000 0.996 126 F CB 1.089 40.086 39.000 -0.005 0.000 1.286 126 F HN 0.271 nan 8.300 nan 0.000 0.441 127 K N 4.754 124.659 120.400 -0.825 0.000 2.512 127 K HA 0.852 5.175 4.320 0.004 0.000 0.263 127 K C -2.231 173.736 176.600 -1.054 0.000 0.966 127 K CA -1.051 54.805 56.287 -0.718 0.000 0.851 127 K CB 2.762 35.078 32.500 -0.306 0.000 1.395 127 K HN 0.698 nan 8.250 nan 0.000 0.440 128 L N -1.308 119.576 121.223 -0.564 0.000 2.376 128 L HA 0.715 5.057 4.340 0.004 0.000 0.258 128 L C -1.648 175.129 176.870 -0.155 0.000 1.013 128 L CA -0.348 54.290 54.840 -0.336 0.000 0.822 128 L CB 2.156 44.113 42.059 -0.171 0.000 1.388 128 L HN 0.903 nan 8.230 nan 0.000 0.413 129 D N 0.449 120.787 120.400 -0.103 0.000 2.602 129 D HA 0.533 5.176 4.640 0.004 0.000 0.236 129 D C -1.522 174.760 176.300 -0.030 0.000 1.209 129 D CA -0.465 53.501 54.000 -0.057 0.000 0.831 129 D CB 2.439 43.209 40.800 -0.051 0.000 1.478 129 D HN 0.500 nan 8.370 nan 0.000 0.438 130 V N 1.014 120.920 119.914 -0.014 0.000 2.409 130 V HA 0.399 4.521 4.120 0.004 0.000 0.291 130 V C -0.102 176.001 176.094 0.014 0.000 1.020 130 V CA -0.648 61.657 62.300 0.008 0.000 0.848 130 V CB 1.446 33.276 31.823 0.011 0.000 0.990 130 V HN 0.413 nan 8.190 nan 0.000 0.430 131 K N 3.638 124.050 120.400 0.020 0.000 2.270 131 K HA 0.511 4.833 4.320 0.004 0.000 0.255 131 K C -0.665 175.950 176.600 0.025 0.000 0.936 131 K CA -0.880 55.418 56.287 0.019 0.000 0.809 131 K CB 2.873 35.379 32.500 0.011 0.000 1.131 131 K HN 0.540 nan 8.250 nan 0.000 0.427 132 K N 2.837 123.252 120.400 0.025 0.000 2.201 132 K HA 0.336 4.658 4.320 0.004 0.000 0.278 132 K C -1.083 175.529 176.600 0.019 0.000 1.027 132 K CA -0.450 55.853 56.287 0.025 0.000 0.909 132 K CB 0.975 33.492 32.500 0.027 0.000 1.062 132 K HN 0.313 nan 8.250 nan 0.000 0.465 133 V N 2.628 122.552 119.914 0.017 0.000 2.709 133 V HA 0.421 4.544 4.120 0.004 0.000 0.308 133 V C -0.276 175.826 176.094 0.012 0.000 1.062 133 V CA -1.273 61.035 62.300 0.013 0.000 0.901 133 V CB 1.547 33.376 31.823 0.011 0.000 1.003 133 V HN 0.978 nan 8.190 nan 0.000 0.425 134 A N 2.166 124.992 122.820 0.010 0.000 2.511 134 A HA 0.313 4.635 4.320 0.004 0.000 0.242 134 A C 0.095 177.684 177.584 0.008 0.000 1.069 134 A CA 0.127 52.170 52.037 0.009 0.000 0.763 134 A CB 0.036 19.041 19.000 0.008 0.000 1.001 134 A HN 0.858 nan 8.150 nan 0.000 0.498 135 D N 3.250 123.655 120.400 0.008 0.000 2.295 135 D HA 0.239 4.881 4.640 0.004 0.000 0.248 135 D C -1.307 174.997 176.300 0.006 0.000 1.154 135 D CA -1.761 52.243 54.000 0.006 0.000 0.857 135 D CB 1.260 42.064 40.800 0.007 0.000 1.117 135 D HN 0.247 nan 8.370 nan 0.000 0.468 136 P HA -0.124 nan 4.420 nan 0.000 0.221 136 P C 0.495 177.797 177.300 0.004 0.000 1.145 136 P CA 0.948 64.051 63.100 0.004 0.000 0.795 136 P CB 0.417 32.119 31.700 0.003 0.000 0.775 137 E N -0.508 119.694 120.200 0.004 0.000 2.502 137 E HA 0.288 4.640 4.350 0.004 0.000 0.194 137 E C 0.622 177.225 176.600 0.005 0.000 1.062 137 E CA 0.124 56.526 56.400 0.004 0.000 0.867 137 E CB -0.086 29.617 29.700 0.004 0.000 0.888 137 E HN 0.233 nan 8.360 nan 0.000 0.510 138 G N -0.302 108.502 108.800 0.006 0.000 2.841 138 G HA2 0.277 4.239 3.960 0.004 0.000 0.684 138 G HA3 0.277 4.239 3.960 0.004 0.000 0.684 138 G C 0.116 175.020 174.900 0.007 0.000 1.273 138 G CA -0.655 44.449 45.100 0.006 0.000 0.811 138 G HN 0.514 nan 8.290 nan 0.000 0.631 139 G N 0.741 109.546 108.800 0.008 0.000 2.545 139 G HA2 0.318 4.280 3.960 0.004 0.000 0.216 139 G HA3 0.318 4.280 3.960 0.004 0.000 0.216 139 G C -0.343 174.564 174.900 0.011 0.000 1.314 139 G CA 0.541 45.647 45.100 0.010 0.000 0.906 139 G HN 1.536 nan 8.290 nan 0.000 0.563 140 E N -0.217 119.991 120.200 0.013 0.000 2.343 140 E HA 0.660 5.012 4.350 0.004 0.000 0.270 140 E C -0.177 176.432 176.600 0.015 0.000 0.895 140 E CA -0.880 55.529 56.400 0.015 0.000 0.767 140 E CB 2.025 31.736 29.700 0.019 0.000 1.248 140 E HN 0.596 nan 8.360 nan 0.000 0.440 141 R N 0.575 121.084 120.500 0.016 0.000 2.803 141 R HA 0.750 5.093 4.340 0.004 0.000 0.276 141 R C -1.083 175.232 176.300 0.025 0.000 0.978 141 R CA -1.073 55.037 56.100 0.016 0.000 0.939 141 R CB 1.947 32.254 30.300 0.011 0.000 1.179 141 R HN 0.471 nan 8.270 nan 0.000 0.472 142 A N 1.778 124.617 122.820 0.033 0.000 2.292 142 A HA 0.499 4.822 4.320 0.004 0.000 0.319 142 A C -0.459 177.153 177.584 0.047 0.000 1.206 142 A CA -0.623 51.444 52.037 0.050 0.000 0.835 142 A CB 1.105 20.154 19.000 0.082 0.000 1.164 142 A HN 0.398 nan 8.150 nan 0.000 0.505 143 V N 4.528 124.466 119.914 0.040 0.000 2.311 143 V HA 0.282 4.404 4.120 0.004 0.000 0.275 143 V C -0.447 175.671 176.094 0.041 0.000 1.022 143 V CA 0.026 62.345 62.300 0.033 0.000 0.830 143 V CB 0.527 32.359 31.823 0.016 0.000 1.012 143 V HN 0.711 nan 8.190 nan 0.000 0.452 144 I N 4.168 124.775 120.570 0.062 0.000 2.312 144 I HA 0.340 4.513 4.170 0.004 0.000 0.290 144 I C 0.481 176.621 176.117 0.038 0.000 1.008 144 I CA 0.263 61.602 61.300 0.064 0.000 1.226 144 I CB 1.648 39.729 38.000 0.135 0.000 1.371 144 I HN 0.470 nan 8.210 nan 0.000 0.468 145 T N 7.576 122.131 114.554 0.001 0.000 2.749 145 T HA 0.534 4.886 4.350 0.004 0.000 0.287 145 T C -0.089 174.581 174.700 -0.049 0.000 0.970 145 T CA -0.453 61.635 62.100 -0.019 0.000 0.980 145 T CB 0.442 69.288 68.868 -0.036 0.000 0.924 145 T HN 0.255 nan 8.240 nan 0.000 0.456 146 L N 3.698 124.921 121.223 -0.000 0.000 2.272 146 L HA 0.529 4.872 4.340 0.004 0.000 0.289 146 L C -0.018 176.840 176.870 -0.021 0.000 1.032 146 L CA -0.762 54.099 54.840 0.036 0.000 0.810 146 L CB 0.924 43.127 42.059 0.240 0.000 1.205 146 L HN 0.523 nan 8.230 nan 0.000 0.422 147 D N 3.036 123.305 120.400 -0.218 0.000 2.440 147 D HA 0.520 5.162 4.640 0.004 0.000 0.252 147 D C -0.421 175.849 176.300 -0.049 0.000 1.180 147 D CA -0.155 53.772 54.000 -0.120 0.000 0.894 147 D CB 1.735 42.435 40.800 -0.166 0.000 1.111 147 D HN 0.597 nan 8.370 nan 0.000 0.544 148 G N 2.133 111.006 108.800 0.121 0.000 2.524 148 G HA2 0.444 4.406 3.960 0.004 0.000 0.310 148 G HA3 0.444 4.406 3.960 0.004 0.000 0.310 148 G C -0.658 174.287 174.900 0.076 0.000 1.279 148 G CA -0.877 44.346 45.100 0.205 0.000 0.974 148 G HN 0.331 nan 8.290 nan 0.000 0.484 149 K N 0.505 120.949 120.400 0.074 0.000 2.401 149 K HA 0.219 4.542 4.320 0.004 0.000 0.278 149 K C -0.567 176.046 176.600 0.022 0.000 1.018 149 K CA -0.483 55.833 56.287 0.049 0.000 0.981 149 K CB 0.298 32.820 32.500 0.037 0.000 0.933 149 K HN 0.450 nan 8.250 nan 0.000 0.477 150 Y N 5.666 125.900 120.300 -0.111 0.000 2.436 150 Y HA 0.253 4.805 4.550 0.003 0.000 0.336 150 Y C -1.080 174.799 175.900 -0.035 0.000 1.049 150 Y CA -0.422 57.586 58.100 -0.153 0.000 1.294 150 Y CB 0.247 38.620 38.460 -0.146 0.000 1.179 150 Y HN 0.409 nan 8.280 nan 0.000 0.520 151 L N 10.153 131.088 121.223 -0.481 0.000 2.294 151 L HA 0.436 4.778 4.340 0.004 0.000 0.283 151 L C -2.328 174.130 176.870 -0.686 0.000 1.015 151 L CA -2.207 52.342 54.840 -0.485 0.000 0.831 151 L CB 1.447 43.380 42.059 -0.209 0.000 1.217 151 L HN 0.530 nan 8.230 nan 0.000 0.420 152 P HA 0.102 nan 4.420 nan 0.000 0.275 152 P C -0.463 176.760 177.300 -0.128 0.000 1.227 152 P CA -0.207 62.630 63.100 -0.438 0.000 0.781 152 P CB 1.070 32.630 31.700 -0.233 0.000 0.906 153 T N 3.802 118.355 114.554 -0.002 0.000 2.738 153 T HA 0.296 4.648 4.350 0.004 0.000 0.298 153 T C 0.064 174.802 174.700 0.063 0.000 0.962 153 T CA -0.226 61.897 62.100 0.039 0.000 0.972 153 T CB 0.136 69.036 68.868 0.054 0.000 0.928 153 T HN 0.262 nan 8.240 nan 0.000 0.474 154 K N 3.489 123.936 120.400 0.077 0.000 2.259 154 K HA 0.610 4.932 4.320 0.004 0.000 0.249 154 K C -2.280 174.404 176.600 0.139 0.000 0.942 154 K CA -1.852 54.491 56.287 0.092 0.000 0.816 154 K CB 0.902 33.451 32.500 0.082 0.000 1.155 154 K HN 0.305 nan 8.250 nan 0.000 0.428 155 P HA 0.171 nan 4.420 nan 0.000 0.271 155 P C -1.024 176.360 177.300 0.141 0.000 1.233 155 P CA -0.283 62.837 63.100 0.033 0.000 0.789 155 P CB 0.266 31.949 31.700 -0.028 0.000 0.951 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574