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 2ivg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE GPTKPF 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 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.558 125.133 120.570 0.008 0.000 2.815 2 I HA 0.158 4.330 4.170 0.004 0.000 0.291 2 I C -0.638 175.483 176.117 0.008 0.000 1.209 2 I CA 0.599 61.904 61.300 0.009 0.000 1.431 2 I CB 0.306 38.312 38.000 0.010 0.000 1.351 2 I HN 0.613 nan 8.210 nan 0.000 0.585 3 Q N 5.982 125.787 119.800 0.008 0.000 2.372 3 Q HA 0.487 4.830 4.340 0.004 0.000 0.273 3 Q C -1.103 174.900 176.000 0.006 0.000 1.078 3 Q CA -0.725 55.082 55.803 0.006 0.000 0.806 3 Q CB 2.159 30.901 28.738 0.006 0.000 1.332 3 Q HN 0.756 nan 8.270 nan 0.000 0.435 4 S N 0.890 116.591 115.700 0.003 0.000 2.595 4 S HA 0.653 5.125 4.470 0.004 0.000 0.281 4 S C -0.565 174.034 174.600 -0.002 0.000 1.117 4 S CA -0.866 57.334 58.200 0.001 0.000 0.873 4 S CB 2.402 65.602 63.200 0.001 0.000 1.108 4 S HN 0.354 nan 8.310 nan 0.000 0.477 5 Q N 0.760 120.557 119.800 -0.004 0.000 2.215 5 Q HA 0.526 4.868 4.340 0.004 0.000 0.256 5 Q C 0.586 176.582 176.000 -0.007 0.000 0.972 5 Q CA -0.543 55.257 55.803 -0.006 0.000 0.889 5 Q CB 1.741 30.474 28.738 -0.008 0.000 1.281 5 Q HN 0.932 nan 8.270 nan 0.000 0.456 6 I N -2.398 118.168 120.570 -0.007 0.000 4.439 6 I HA 0.363 4.535 4.170 0.004 0.000 0.331 6 I C 0.051 176.163 176.117 -0.008 0.000 1.345 6 I CA -0.243 61.053 61.300 -0.007 0.000 1.193 6 I CB 0.716 38.712 38.000 -0.006 0.000 1.221 6 I HN 0.262 nan 8.210 nan 0.000 0.429 7 N N 2.091 120.786 118.700 -0.008 0.000 2.461 7 N HA 0.278 5.020 4.740 0.004 0.000 0.284 7 N C 0.815 176.319 175.510 -0.010 0.000 1.049 7 N CA -0.830 52.215 53.050 -0.008 0.000 0.889 7 N CB 1.531 40.014 38.487 -0.007 0.000 1.365 7 N HN 0.270 nan 8.380 nan 0.000 0.499 8 R N 2.685 123.178 120.500 -0.012 0.000 2.193 8 R HA -0.025 4.317 4.340 0.004 0.000 0.229 8 R C 0.151 176.443 176.300 -0.012 0.000 1.110 8 R CA 0.894 56.985 56.100 -0.015 0.000 0.988 8 R CB -0.291 29.999 30.300 -0.018 0.000 0.871 8 R HN 0.364 nan 8.270 nan 0.000 0.458 9 N N 1.241 119.935 118.700 -0.010 0.000 2.309 9 N HA -0.080 4.663 4.740 0.004 0.000 0.182 9 N C 1.663 177.170 175.510 -0.006 0.000 1.018 9 N CA 0.969 54.014 53.050 -0.007 0.000 0.876 9 N CB -0.081 38.403 38.487 -0.006 0.000 0.972 9 N HN 0.235 nan 8.380 nan 0.000 0.434 10 I N 1.164 121.730 120.570 -0.006 0.000 2.142 10 I HA -0.165 4.008 4.170 0.004 0.000 0.240 10 I C 2.125 178.239 176.117 -0.005 0.000 1.078 10 I CA 1.108 62.405 61.300 -0.005 0.000 1.343 10 I CB -0.701 37.296 38.000 -0.005 0.000 1.046 10 I HN 0.107 nan 8.210 nan 0.000 0.405 11 R N 0.484 120.979 120.500 -0.008 0.000 2.148 11 R HA 0.008 4.350 4.340 0.004 0.000 0.223 11 R C 2.266 178.561 176.300 -0.009 0.000 1.088 11 R CA 0.694 56.788 56.100 -0.010 0.000 0.985 11 R CB -0.435 29.855 30.300 -0.016 0.000 0.880 11 R HN 0.402 nan 8.270 nan 0.000 0.451 12 L N 0.505 121.723 121.223 -0.009 0.000 2.109 12 L HA -0.145 4.198 4.340 0.004 0.000 0.207 12 L C 1.729 178.599 176.870 -0.000 0.000 1.086 12 L CA 1.017 55.853 54.840 -0.007 0.000 0.760 12 L CB -0.380 41.674 42.059 -0.009 0.000 0.910 12 L HN 0.025 nan 8.230 nan 0.000 0.437 13 D N 0.188 120.587 120.400 -0.001 0.000 2.117 13 D HA -0.189 4.453 4.640 0.004 0.000 0.197 13 D C 2.060 178.363 176.300 0.004 0.000 0.987 13 D CA 1.045 55.046 54.000 0.002 0.000 0.829 13 D CB -0.153 40.648 40.800 0.000 0.000 0.961 13 D HN 0.104 nan 8.370 nan 0.000 0.460 14 L N 1.148 122.373 121.223 0.003 0.000 2.012 14 L HA -0.157 4.185 4.340 0.004 0.000 0.210 14 L C 2.150 179.027 176.870 0.011 0.000 1.073 14 L CA 2.015 56.858 54.840 0.005 0.000 0.748 14 L CB -0.958 41.103 42.059 0.003 0.000 0.891 14 L HN -0.004 nan 8.230 nan 0.000 0.431 15 A N -0.665 122.162 122.820 0.012 0.000 1.903 15 A HA -0.292 4.031 4.320 0.004 0.000 0.219 15 A C 2.030 179.633 177.584 0.031 0.000 1.191 15 A CA 2.185 54.237 52.037 0.024 0.000 0.638 15 A CB -1.024 17.986 19.000 0.017 0.000 0.823 15 A HN 0.586 nan 8.150 nan 0.000 0.451 16 D N -0.146 120.266 120.400 0.021 0.000 2.117 16 D HA -0.067 4.575 4.640 0.004 0.000 0.197 16 D C 2.269 178.579 176.300 0.017 0.000 0.987 16 D CA 1.605 55.617 54.000 0.020 0.000 0.829 16 D CB -0.522 40.286 40.800 0.013 0.000 0.961 16 D HN 0.450 nan 8.370 nan 0.000 0.460 17 A N 0.811 123.638 122.820 0.012 0.000 1.902 17 A HA -0.141 4.182 4.320 0.004 0.000 0.217 17 A C 2.413 180.001 177.584 0.007 0.000 1.181 17 A CA 0.883 52.925 52.037 0.007 0.000 0.623 17 A CB -0.765 18.238 19.000 0.005 0.000 0.818 17 A HN 0.187 nan 8.150 nan 0.000 0.443 18 I N -0.248 120.330 120.570 0.013 0.000 2.151 18 I HA -0.303 3.869 4.170 0.004 0.000 0.243 18 I C 2.381 178.501 176.117 0.006 0.000 1.080 18 I CA 1.373 62.682 61.300 0.015 0.000 1.339 18 I CB -0.313 37.708 38.000 0.035 0.000 1.039 18 I HN 0.314 nan 8.210 nan 0.000 0.409 19 L N -0.384 120.853 121.223 0.024 0.000 2.141 19 L HA -0.210 4.132 4.340 0.004 0.000 0.209 19 L C 2.516 179.380 176.870 -0.009 0.000 1.094 19 L CA 0.750 55.601 54.840 0.017 0.000 0.763 19 L CB -0.441 41.651 42.059 0.056 0.000 0.908 19 L HN 0.300 nan 8.230 nan 0.000 0.437 20 L N -0.628 120.593 121.223 -0.003 0.000 2.027 20 L HA -0.187 4.156 4.340 0.004 0.000 0.206 20 L C 2.768 179.626 176.870 -0.020 0.000 1.074 20 L CA 1.986 56.821 54.840 -0.009 0.000 0.745 20 L CB -0.589 41.468 42.059 -0.003 0.000 0.898 20 L HN 0.170 nan 8.230 nan 0.000 0.433 21 S N -0.686 115.002 115.700 -0.021 0.000 2.356 21 S HA -0.295 4.177 4.470 0.004 0.000 0.223 21 S C 2.240 176.813 174.600 -0.045 0.000 1.032 21 S CA 1.802 59.986 58.200 -0.027 0.000 1.005 21 S CB -0.415 62.773 63.200 -0.020 0.000 0.867 21 S HN 0.531 nan 8.310 nan 0.000 0.449 22 K N 0.594 120.955 120.400 -0.065 0.000 2.044 22 K HA -0.114 4.209 4.320 0.004 0.000 0.210 22 K C 2.183 178.721 176.600 -0.103 0.000 1.049 22 K CA 1.441 57.660 56.287 -0.113 0.000 0.927 22 K CB -0.629 31.757 32.500 -0.190 0.000 0.713 22 K HN 0.428 nan 8.250 nan 0.000 0.443 23 A N 1.264 124.038 122.820 -0.076 0.000 1.902 23 A HA -0.167 4.156 4.320 0.004 0.000 0.217 23 A C 1.929 179.488 177.584 -0.042 0.000 1.181 23 A CA 1.735 53.738 52.037 -0.056 0.000 0.623 23 A CB -0.383 18.597 19.000 -0.033 0.000 0.818 23 A HN 0.341 nan 8.150 nan 0.000 0.443 24 K N -0.284 120.095 120.400 -0.035 0.000 2.097 24 K HA -0.112 4.210 4.320 0.004 0.000 0.206 24 K C 1.581 178.163 176.600 -0.030 0.000 1.049 24 K CA 1.608 57.879 56.287 -0.027 0.000 0.933 24 K CB -0.111 32.377 32.500 -0.021 0.000 0.717 24 K HN 0.418 nan 8.250 nan 0.000 0.442 25 K N 0.306 120.682 120.400 -0.039 0.000 2.404 25 K HA -0.026 4.297 4.320 0.004 0.000 0.194 25 K C -0.245 176.328 176.600 -0.045 0.000 1.023 25 K CA 0.199 56.463 56.287 -0.038 0.000 1.094 25 K CB 0.382 32.857 32.500 -0.040 0.000 0.841 25 K HN 0.004 nan 8.250 nan 0.000 0.523 26 D N 1.227 121.596 120.400 -0.053 0.000 2.723 26 D HA -0.164 4.478 4.640 0.004 0.000 0.236 26 D C -0.955 175.303 176.300 -0.070 0.000 1.138 26 D CA 0.543 54.510 54.000 -0.055 0.000 0.676 26 D CB -1.124 39.654 40.800 -0.036 0.000 1.069 26 D HN 0.153 nan 8.370 nan 0.000 0.430 27 L N 0.012 121.174 121.223 -0.101 0.000 2.399 27 L HA 0.463 4.806 4.340 0.004 0.000 0.266 27 L C 1.250 178.007 176.870 -0.187 0.000 1.114 27 L CA -0.474 54.293 54.840 -0.123 0.000 0.804 27 L CB 1.425 43.405 42.059 -0.132 0.000 1.146 27 L HN 0.198 nan 8.230 nan 0.000 0.451 28 S N -0.060 115.549 115.700 -0.153 0.000 2.690 28 S HA 0.418 4.891 4.470 0.004 0.000 0.291 28 S C 0.689 175.176 174.600 -0.188 0.000 1.138 28 S CA -0.667 57.437 58.200 -0.160 0.000 1.013 28 S CB 0.944 64.125 63.200 -0.031 0.000 1.053 28 S HN 0.438 nan 8.310 nan 0.000 0.539 29 F N 0.826 120.782 119.950 0.009 0.000 2.186 29 F HA 0.034 4.564 4.527 0.004 0.000 0.299 29 F C 2.841 178.649 175.800 0.013 0.000 1.090 29 F CA 1.232 59.237 58.000 0.009 0.000 1.307 29 F CB -0.705 38.300 39.000 0.007 0.000 1.019 29 F HN 0.781 nan 8.300 nan 0.000 0.489 30 A N 0.711 123.637 122.820 0.178 0.000 1.908 30 A HA -0.272 4.050 4.320 0.004 0.000 0.218 30 A C 2.160 179.784 177.584 0.067 0.000 1.181 30 A CA 2.101 54.201 52.037 0.104 0.000 0.627 30 A CB -0.930 18.116 19.000 0.077 0.000 0.818 30 A HN 0.582 nan 8.150 nan 0.000 0.445 31 E N -0.266 119.957 120.200 0.038 0.000 2.158 31 E HA -0.089 4.264 4.350 0.004 0.000 0.191 31 E C 1.858 178.471 176.600 0.022 0.000 0.982 31 E CA 1.026 57.437 56.400 0.019 0.000 0.823 31 E CB -0.439 29.260 29.700 -0.002 0.000 0.766 31 E HN 0.618 nan 8.360 nan 0.000 0.468 32 I N 1.757 122.341 120.570 0.024 0.000 2.286 32 I HA -0.220 3.952 4.170 0.004 0.000 0.248 32 I C 2.604 178.759 176.117 0.063 0.000 1.115 32 I CA 1.247 62.568 61.300 0.035 0.000 1.392 32 I CB -0.257 37.765 38.000 0.035 0.000 1.065 32 I HN 0.233 nan 8.210 nan 0.000 0.418 33 A N -0.344 122.528 122.820 0.086 0.000 2.067 33 A HA -0.125 4.197 4.320 0.004 0.000 0.217 33 A C 0.929 178.550 177.584 0.062 0.000 1.156 33 A CA 0.249 52.339 52.037 0.088 0.000 0.683 33 A CB -0.537 18.526 19.000 0.105 0.000 0.808 33 A HN 0.392 nan 8.150 nan 0.000 0.455 34 D N -0.861 119.568 120.400 0.048 0.000 2.487 34 D HA 0.350 4.993 4.640 0.004 0.000 0.243 34 D C 1.208 177.525 176.300 0.029 0.000 1.154 34 D CA 1.733 55.753 54.000 0.034 0.000 0.876 34 D CB 0.066 40.881 40.800 0.026 0.000 1.161 34 D HN 0.525 nan 8.370 nan 0.000 0.478 35 G N 2.437 111.251 108.800 0.024 0.000 2.195 35 G HA2 -0.307 3.655 3.960 0.004 0.000 0.224 35 G HA3 -0.307 3.655 3.960 0.004 0.000 0.224 35 G C 1.083 175.996 174.900 0.022 0.000 0.990 35 G CA 0.657 45.768 45.100 0.020 0.000 0.639 35 G HN 0.756 nan 8.290 nan 0.000 0.514 36 T N -1.915 112.657 114.554 0.031 0.000 3.051 36 T HA 0.419 4.772 4.350 0.004 0.000 0.255 36 T C 2.511 177.224 174.700 0.022 0.000 1.085 36 T CA 1.757 63.879 62.100 0.036 0.000 1.109 36 T CB 0.244 69.149 68.868 0.062 0.000 0.921 36 T HN 2.178 nan 8.240 nan 0.000 0.488 37 G N 1.180 109.988 108.800 0.014 0.000 2.184 37 G HA2 -0.203 3.760 3.960 0.004 0.000 0.264 37 G HA3 -0.203 3.760 3.960 0.004 0.000 0.264 37 G C -0.128 174.761 174.900 -0.018 0.000 0.975 37 G CA 0.388 45.485 45.100 -0.004 0.000 0.642 37 G HN 0.644 nan 8.290 nan 0.000 0.536 38 L N 0.167 121.394 121.223 0.007 0.000 2.342 38 L HA 0.823 5.166 4.340 0.004 0.000 0.271 38 L C 0.924 177.825 176.870 0.051 0.000 1.008 38 L CA -0.799 54.041 54.840 0.000 0.000 0.818 38 L CB 1.912 44.001 42.059 0.049 0.000 1.296 38 L HN 0.262 nan 8.230 nan 0.000 0.427 39 A N 0.996 123.842 122.820 0.043 0.000 2.498 39 A HA 0.046 4.368 4.320 0.004 0.000 0.239 39 A C 1.185 178.833 177.584 0.108 0.000 1.068 39 A CA 0.034 52.107 52.037 0.060 0.000 0.766 39 A CB 0.213 19.235 19.000 0.038 0.000 1.003 39 A HN 0.979 nan 8.150 nan 0.000 0.497 40 E N 1.729 121.973 120.200 0.074 0.000 2.086 40 E HA -0.284 4.068 4.350 0.004 0.000 0.200 40 E C 2.085 178.714 176.600 0.049 0.000 1.012 40 E CA 1.820 58.264 56.400 0.073 0.000 0.812 40 E CB -0.163 29.572 29.700 0.058 0.000 0.743 40 E HN 0.840 nan 8.360 nan 0.000 0.453 41 A N 0.171 123.013 122.820 0.036 0.000 1.933 41 A HA -0.178 4.144 4.320 0.004 0.000 0.218 41 A C 1.959 179.559 177.584 0.027 0.000 1.175 41 A CA 1.266 53.301 52.037 -0.002 0.000 0.628 41 A CB -0.763 18.236 19.000 -0.002 0.000 0.814 41 A HN 0.479 nan 8.150 nan 0.000 0.444 42 F N 0.486 120.418 119.950 -0.030 0.000 2.084 42 F HA -0.132 4.397 4.527 0.005 0.000 0.296 42 F C 2.281 178.075 175.800 -0.010 0.000 1.111 42 F CA 2.017 60.008 58.000 -0.015 0.000 1.224 42 F CB -0.187 38.809 39.000 -0.008 0.000 0.991 42 F HN 0.029 nan 8.300 nan 0.000 0.471 43 V N -0.237 119.768 119.914 0.151 0.000 2.343 43 V HA -0.307 3.815 4.120 0.004 0.000 0.247 43 V C 2.281 178.363 176.094 -0.020 0.000 1.051 43 V CA 2.358 64.705 62.300 0.078 0.000 1.036 43 V CB -1.177 30.732 31.823 0.144 0.000 0.654 43 V HN 0.426 nan 8.190 nan 0.000 0.451 44 T N 0.577 115.107 114.554 -0.041 0.000 2.708 44 T HA -0.181 4.171 4.350 0.004 0.000 0.266 44 T C 2.104 176.689 174.700 -0.193 0.000 1.037 44 T CA 1.670 63.681 62.100 -0.149 0.000 1.146 44 T CB -0.497 68.146 68.868 -0.375 0.000 0.865 44 T HN 0.574 nan 8.240 nan 0.000 0.435 45 A N 1.510 124.199 122.820 -0.220 0.000 1.940 45 A HA 0.050 4.373 4.320 0.004 0.000 0.219 45 A C 2.634 180.074 177.584 -0.241 0.000 1.176 45 A CA 2.010 53.905 52.037 -0.236 0.000 0.631 45 A CB -1.134 17.709 19.000 -0.261 0.000 0.814 45 A HN 0.528 nan 8.150 nan 0.000 0.446 46 A N -0.108 122.535 122.820 -0.296 0.000 1.858 46 A HA -0.063 4.259 4.320 0.004 0.000 0.216 46 A C 2.153 179.677 177.584 -0.100 0.000 1.190 46 A CA 1.502 53.403 52.037 -0.227 0.000 0.617 46 A CB -0.711 18.155 19.000 -0.222 0.000 0.827 46 A HN 0.483 nan 8.150 nan 0.000 0.443 47 L N -0.667 120.528 121.223 -0.047 0.000 2.081 47 L HA -0.182 4.160 4.340 0.004 0.000 0.212 47 L C 1.880 178.754 176.870 0.006 0.000 1.080 47 L CA 1.068 55.920 54.840 0.020 0.000 0.754 47 L CB -0.547 41.582 42.059 0.117 0.000 0.893 47 L HN 0.365 nan 8.230 nan 0.000 0.433 48 L N -0.366 120.835 121.223 -0.035 0.000 2.627 48 L HA 0.185 4.528 4.340 0.004 0.000 0.232 48 L C 1.298 178.136 176.870 -0.054 0.000 1.150 48 L CA 0.406 55.222 54.840 -0.041 0.000 0.917 48 L CB -0.397 41.617 42.059 -0.076 0.000 1.104 48 L HN 0.481 nan 8.230 nan 0.000 0.445 49 G N -0.012 108.751 108.800 -0.061 0.000 2.136 49 G HA2 -0.238 3.724 3.960 0.004 0.000 0.242 49 G HA3 -0.238 3.724 3.960 0.004 0.000 0.242 49 G C 0.727 175.581 174.900 -0.076 0.000 0.989 49 G CA 0.041 45.106 45.100 -0.058 0.000 0.682 49 G HN 0.377 nan 8.290 nan 0.000 0.522 50 Q N -0.890 118.843 119.800 -0.111 0.000 2.247 50 Q HA 0.247 4.590 4.340 0.004 0.000 0.211 50 Q C 0.855 176.760 176.000 -0.158 0.000 0.861 50 Q CA 0.715 56.447 55.803 -0.119 0.000 0.949 50 Q CB 0.806 29.473 28.738 -0.118 0.000 1.115 50 Q HN 0.673 nan 8.270 nan 0.000 0.507 51 Q N -0.579 119.091 119.800 -0.217 0.000 2.565 51 Q HA 0.724 5.066 4.340 0.004 0.000 0.294 51 Q C -1.329 174.562 176.000 -0.182 0.000 1.005 51 Q CA -0.667 54.961 55.803 -0.291 0.000 0.771 51 Q CB 2.072 30.336 28.738 -0.790 0.000 1.486 51 Q HN 0.049 nan 8.270 nan 0.000 0.422 52 A N 1.240 124.015 122.820 -0.075 0.000 2.324 52 A HA 0.756 5.078 4.320 0.004 0.000 0.330 52 A C -0.683 176.958 177.584 0.095 0.000 1.165 52 A CA -0.522 51.523 52.037 0.013 0.000 0.813 52 A CB 0.586 19.617 19.000 0.053 0.000 1.197 52 A HN 0.548 nan 8.150 nan 0.000 0.484 53 L N 2.901 124.173 121.223 0.082 0.000 2.325 53 L HA 0.395 4.738 4.340 0.004 0.000 0.279 53 L C -2.066 174.869 176.870 0.107 0.000 1.054 53 L CA -2.008 52.916 54.840 0.141 0.000 0.804 53 L CB 1.587 43.702 42.059 0.094 0.000 1.200 53 L HN 0.472 nan 8.230 nan 0.000 0.436 54 P HA 0.045 nan 4.420 nan 0.000 0.270 54 P C 0.181 177.510 177.300 0.049 0.000 1.223 54 P CA -0.200 62.937 63.100 0.063 0.000 0.785 54 P CB 0.747 32.475 31.700 0.047 0.000 0.923 55 A N 1.755 124.596 122.820 0.034 0.000 1.917 55 A HA -0.246 4.077 4.320 0.004 0.000 0.219 55 A C 1.741 179.340 177.584 0.026 0.000 1.182 55 A CA 2.133 54.186 52.037 0.027 0.000 0.633 55 A CB -1.327 17.685 19.000 0.020 0.000 0.819 55 A HN 0.500 nan 8.150 nan 0.000 0.448 56 D N -0.177 120.238 120.400 0.025 0.000 2.097 56 D HA -0.016 4.626 4.640 0.004 0.000 0.197 56 D C 2.299 178.617 176.300 0.029 0.000 0.984 56 D CA 1.526 55.539 54.000 0.022 0.000 0.826 56 D CB -0.535 40.275 40.800 0.017 0.000 0.973 56 D HN 0.417 nan 8.370 nan 0.000 0.460 57 A N 1.163 124.007 122.820 0.039 0.000 1.883 57 A HA -0.116 4.206 4.320 0.004 0.000 0.217 57 A C 2.331 179.944 177.584 0.048 0.000 1.186 57 A CA 2.526 54.594 52.037 0.052 0.000 0.624 57 A CB -0.871 18.176 19.000 0.078 0.000 0.822 57 A HN 0.241 nan 8.150 nan 0.000 0.444 58 A N -0.477 122.370 122.820 0.045 0.000 1.908 58 A HA -0.188 4.134 4.320 0.004 0.000 0.218 58 A C 2.270 179.870 177.584 0.027 0.000 1.181 58 A CA 1.647 53.706 52.037 0.036 0.000 0.627 58 A CB -0.474 18.545 19.000 0.032 0.000 0.818 58 A HN 0.560 nan 8.150 nan 0.000 0.445 59 R N -0.964 119.551 120.500 0.024 0.000 2.066 59 R HA -0.036 4.307 4.340 0.004 0.000 0.232 59 R C 2.198 178.509 176.300 0.018 0.000 1.131 59 R CA 1.182 57.292 56.100 0.018 0.000 0.955 59 R CB -0.488 29.821 30.300 0.015 0.000 0.851 59 R HN 0.481 nan 8.270 nan 0.000 0.432 60 L N 1.334 122.569 121.223 0.021 0.000 1.970 60 L HA -0.169 4.173 4.340 0.004 0.000 0.212 60 L C 2.453 179.335 176.870 0.021 0.000 1.071 60 L CA 2.148 57.000 54.840 0.021 0.000 0.751 60 L CB -0.854 41.220 42.059 0.025 0.000 0.889 60 L HN 0.164 nan 8.230 nan 0.000 0.432 61 V N -2.085 117.845 119.914 0.028 0.000 2.490 61 V HA -0.068 4.055 4.120 0.004 0.000 0.250 61 V C 2.452 178.557 176.094 0.018 0.000 1.061 61 V CA 1.578 63.894 62.300 0.027 0.000 1.064 61 V CB -1.774 30.074 31.823 0.042 0.000 0.670 61 V HN 0.451 nan 8.190 nan 0.000 0.461 62 G N 0.057 108.867 108.800 0.017 0.000 2.418 62 G HA2 -0.130 3.832 3.960 0.004 0.000 0.217 62 G HA3 -0.130 3.832 3.960 0.004 0.000 0.217 62 G C 1.763 176.667 174.900 0.007 0.000 1.158 62 G CA 1.284 46.392 45.100 0.012 0.000 0.771 62 G HN 0.895 nan 8.290 nan 0.000 0.545 63 A N 1.123 123.947 122.820 0.007 0.000 1.883 63 A HA -0.091 4.231 4.320 0.004 0.000 0.217 63 A C 2.303 179.888 177.584 0.000 0.000 1.186 63 A CA 2.114 54.154 52.037 0.004 0.000 0.624 63 A CB -0.445 18.558 19.000 0.005 0.000 0.822 63 A HN 0.390 nan 8.150 nan 0.000 0.444 64 K N -0.744 119.657 120.400 0.001 0.000 2.147 64 K HA -0.013 4.309 4.320 0.004 0.000 0.205 64 K C 1.315 177.908 176.600 -0.012 0.000 1.049 64 K CA 1.286 57.570 56.287 -0.005 0.000 0.936 64 K CB -0.259 32.239 32.500 -0.004 0.000 0.722 64 K HN 0.471 nan 8.250 nan 0.000 0.446 65 L N 0.239 121.456 121.223 -0.009 0.000 2.640 65 L HA 0.071 4.413 4.340 0.004 0.000 0.230 65 L C -0.136 176.729 176.870 -0.009 0.000 1.123 65 L CA -0.183 54.649 54.840 -0.014 0.000 0.900 65 L CB 0.046 42.099 42.059 -0.011 0.000 1.146 65 L HN 0.178 nan 8.230 nan 0.000 0.484 66 D N 1.103 121.499 120.400 -0.006 0.000 2.723 66 D HA -0.197 4.445 4.640 0.004 0.000 0.236 66 D C -0.228 176.071 176.300 -0.002 0.000 1.138 66 D CA 0.585 54.582 54.000 -0.004 0.000 0.676 66 D CB -0.959 39.838 40.800 -0.006 0.000 1.069 66 D HN 0.163 nan 8.370 nan 0.000 0.430 67 L N 0.699 121.922 121.223 0.000 0.000 2.371 67 L HA 0.300 4.642 4.340 0.004 0.000 0.272 67 L C 1.346 178.218 176.870 0.003 0.000 1.124 67 L CA -0.771 54.070 54.840 0.002 0.000 0.816 67 L CB 0.608 42.670 42.059 0.005 0.000 1.129 67 L HN 0.165 nan 8.230 nan 0.000 0.448 68 D N 1.111 121.513 120.400 0.002 0.000 2.393 68 D HA -0.028 4.615 4.640 0.004 0.000 0.246 68 D C 0.665 176.967 176.300 0.004 0.000 1.275 68 D CA -0.325 53.677 54.000 0.003 0.000 0.979 68 D CB 0.679 41.480 40.800 0.002 0.000 1.101 68 D HN 0.358 nan 8.370 nan 0.000 0.505 69 E N -0.393 119.809 120.200 0.004 0.000 2.107 69 E HA -0.116 4.236 4.350 0.004 0.000 0.191 69 E C 1.372 177.975 176.600 0.005 0.000 0.982 69 E CA 0.879 57.282 56.400 0.005 0.000 0.809 69 E CB -0.246 29.456 29.700 0.004 0.000 0.756 69 E HN 0.491 nan 8.360 nan 0.000 0.459 70 D N 0.292 120.695 120.400 0.004 0.000 2.144 70 D HA -0.061 4.581 4.640 0.004 0.000 0.199 70 D C 1.982 178.285 176.300 0.004 0.000 0.984 70 D CA 0.893 54.895 54.000 0.004 0.000 0.834 70 D CB -0.145 40.657 40.800 0.003 0.000 0.955 70 D HN -0.017 nan 8.370 nan 0.000 0.465 71 S N 0.108 115.810 115.700 0.004 0.000 2.368 71 S HA -0.053 4.419 4.470 0.004 0.000 0.224 71 S C 2.176 176.780 174.600 0.007 0.000 1.029 71 S CA 0.422 58.625 58.200 0.005 0.000 0.988 71 S CB -0.090 63.114 63.200 0.005 0.000 0.838 71 S HN 0.263 nan 8.310 nan 0.000 0.462 72 I N 1.053 121.628 120.570 0.008 0.000 2.226 72 I HA -0.176 3.996 4.170 0.004 0.000 0.245 72 I C 2.286 178.410 176.117 0.011 0.000 1.100 72 I CA 0.828 62.135 61.300 0.011 0.000 1.374 72 I CB -0.270 37.737 38.000 0.011 0.000 1.057 72 I HN 0.232 nan 8.210 nan 0.000 0.413 73 L N 0.579 121.807 121.223 0.009 0.000 2.056 73 L HA -0.139 4.203 4.340 0.004 0.000 0.207 73 L C 2.261 179.136 176.870 0.008 0.000 1.078 73 L CA 1.705 56.551 54.840 0.009 0.000 0.749 73 L CB -0.413 41.650 42.059 0.007 0.000 0.901 73 L HN 0.121 nan 8.230 nan 0.000 0.433 74 L N -1.111 120.116 121.223 0.006 0.000 2.079 74 L HA -0.245 4.097 4.340 0.004 0.000 0.210 74 L C 2.440 179.312 176.870 0.003 0.000 1.081 74 L CA 1.158 56.000 54.840 0.003 0.000 0.752 74 L CB -0.494 41.566 42.059 0.002 0.000 0.896 74 L HN 0.309 nan 8.230 nan 0.000 0.433 75 L N -0.814 120.412 121.223 0.006 0.000 2.265 75 L HA -0.222 4.120 4.340 0.004 0.000 0.215 75 L C 2.268 179.145 176.870 0.012 0.000 1.117 75 L CA 1.047 55.891 54.840 0.006 0.000 0.782 75 L CB -0.279 41.787 42.059 0.012 0.000 0.914 75 L HN 0.389 nan 8.230 nan 0.000 0.441 76 Q N -1.090 118.720 119.800 0.016 0.000 2.408 76 Q HA 0.121 4.464 4.340 0.004 0.000 0.205 76 Q C 0.481 176.493 176.000 0.019 0.000 0.919 76 Q CA -0.001 55.816 55.803 0.024 0.000 0.932 76 Q CB 0.288 29.040 28.738 0.023 0.000 1.058 76 Q HN 0.453 nan 8.270 nan 0.000 0.517 77 M N 1.258 120.864 119.600 0.011 0.000 2.238 77 M HA 0.085 4.567 4.480 0.004 0.000 0.347 77 M C -0.099 176.204 176.300 0.006 0.000 1.173 77 M CA -0.174 55.130 55.300 0.007 0.000 1.147 77 M CB 0.594 33.195 32.600 0.002 0.000 1.547 77 M HN -0.011 nan 8.290 nan 0.000 0.455 78 I N 5.115 125.690 120.570 0.008 0.000 2.517 78 I HA 0.157 4.329 4.170 0.004 0.000 0.285 78 I C -1.806 174.308 176.117 -0.005 0.000 1.106 78 I CA -2.528 58.776 61.300 0.006 0.000 1.402 78 I CB -0.571 37.435 38.000 0.010 0.000 1.399 78 I HN 0.336 nan 8.210 nan 0.000 0.535 79 P HA 0.109 nan 4.420 nan 0.000 0.276 79 P C -0.459 176.829 177.300 -0.020 0.000 1.244 79 P CA -0.727 62.360 63.100 -0.022 0.000 0.801 79 P CB 1.440 33.118 31.700 -0.037 0.000 1.006 80 L N 3.268 124.479 121.223 -0.020 0.000 2.334 80 L HA 0.206 4.549 4.340 0.004 0.000 0.286 80 L C 0.594 177.449 176.870 -0.026 0.000 1.108 80 L CA -0.104 54.724 54.840 -0.020 0.000 0.875 80 L CB -0.898 41.152 42.059 -0.016 0.000 1.246 80 L HN 0.409 nan 8.230 nan 0.000 0.439 81 R N 3.112 123.594 120.500 -0.030 0.000 2.615 81 R HA 0.600 4.942 4.340 0.004 0.000 0.270 81 R C 0.130 176.408 176.300 -0.037 0.000 1.081 81 R CA 0.091 56.168 56.100 -0.039 0.000 1.154 81 R CB 0.773 31.046 30.300 -0.044 0.000 1.063 81 R HN 0.841 nan 8.270 nan 0.000 0.519 82 G N 0.217 108.992 108.800 -0.042 0.000 2.492 82 G HA2 -0.117 3.845 3.960 0.004 0.000 0.283 82 G HA3 -0.117 3.845 3.960 0.004 0.000 0.283 82 G C 0.197 175.075 174.900 -0.036 0.000 1.274 82 G CA -0.420 44.657 45.100 -0.038 0.000 1.215 82 G HN 0.842 nan 8.290 nan 0.000 0.598 83 C N 1.089 120.364 119.300 -0.041 0.000 2.563 83 C HA 0.557 5.019 4.460 0.004 0.000 0.268 83 C C 1.339 176.312 174.990 -0.029 0.000 1.365 83 C CA -0.367 58.628 59.018 -0.038 0.000 1.754 83 C CB -1.158 26.552 27.740 -0.050 0.000 1.932 83 C HN 0.582 nan 8.230 nan 0.000 0.536 84 I N 2.744 123.297 120.570 -0.028 0.000 2.371 84 I HA 0.171 4.343 4.170 0.004 0.000 0.290 84 I C 1.350 177.452 176.117 -0.024 0.000 1.028 84 I CA 0.255 61.540 61.300 -0.025 0.000 1.345 84 I CB 0.829 38.810 38.000 -0.032 0.000 1.407 84 I HN 0.175 nan 8.210 nan 0.000 0.501 85 D N 3.906 124.295 120.400 -0.019 0.000 2.092 85 D HA -0.234 4.408 4.640 0.004 0.000 0.193 85 D C 0.608 176.895 176.300 -0.021 0.000 0.994 85 D CA 1.694 55.684 54.000 -0.017 0.000 0.828 85 D CB 0.256 41.049 40.800 -0.012 0.000 0.963 85 D HN 0.575 nan 8.370 nan 0.000 0.450 86 D N -1.547 118.837 120.400 -0.027 0.000 2.846 86 D HA 0.234 4.876 4.640 0.004 0.000 0.279 86 D C 0.026 176.299 176.300 -0.044 0.000 1.222 86 D CA -0.304 53.679 54.000 -0.029 0.000 0.769 86 D CB -0.104 40.682 40.800 -0.024 0.000 1.299 86 D HN 0.168 nan 8.370 nan 0.000 0.537 87 R N -0.181 120.290 120.500 -0.048 0.000 2.299 87 R HA -0.205 4.137 4.340 0.004 0.000 0.153 87 R C 0.028 176.246 176.300 -0.138 0.000 0.885 87 R CA 1.387 57.449 56.100 -0.063 0.000 1.883 87 R CB -1.340 28.934 30.300 -0.043 0.000 0.864 87 R HN 0.311 nan 8.270 nan 0.000 0.666 88 I N 2.871 123.336 120.570 -0.175 0.000 2.389 88 I HA 0.329 4.501 4.170 0.004 0.000 0.288 88 I C -2.114 173.908 176.117 -0.158 0.000 0.999 88 I CA -3.068 58.031 61.300 -0.335 0.000 1.129 88 I CB 0.897 38.705 38.000 -0.320 0.000 1.288 88 I HN -0.068 nan 8.210 nan 0.000 0.444 89 P HA 0.153 nan 4.420 nan 0.000 0.268 89 P C 0.963 178.320 177.300 0.095 0.000 1.205 89 P CA -0.017 63.099 63.100 0.027 0.000 0.771 89 P CB 0.530 32.280 31.700 0.084 0.000 0.858 90 T N -1.833 112.750 114.554 0.048 0.000 3.009 90 T HA -0.016 4.337 4.350 0.004 0.000 0.258 90 T C 0.532 175.258 174.700 0.044 0.000 1.063 90 T CA 0.237 62.350 62.100 0.022 0.000 1.139 90 T CB -0.621 68.245 68.868 -0.003 0.000 0.890 90 T HN 0.328 nan 8.240 nan 0.000 0.471 91 D N 2.966 123.410 120.400 0.073 0.000 2.417 91 D HA 0.205 4.847 4.640 0.004 0.000 0.250 91 D C -1.584 174.794 176.300 0.130 0.000 1.166 91 D CA -1.982 52.066 54.000 0.081 0.000 0.881 91 D CB 1.391 42.238 40.800 0.077 0.000 1.164 91 D HN -0.010 nan 8.370 nan 0.000 0.467 92 P HA -0.148 nan 4.420 nan 0.000 0.215 92 P C 1.105 178.499 177.300 0.157 0.000 1.153 92 P CA 1.334 64.509 63.100 0.125 0.000 0.853 92 P CB 0.138 31.877 31.700 0.065 0.000 0.788 93 T N -0.887 113.748 114.554 0.134 0.000 2.674 93 T HA -0.150 4.202 4.350 0.004 0.000 0.265 93 T C 1.824 176.678 174.700 0.257 0.000 1.039 93 T CA 1.519 63.714 62.100 0.157 0.000 1.150 93 T CB -0.807 68.148 68.868 0.144 0.000 0.864 93 T HN 0.096 nan 8.240 nan 0.000 0.427 94 M N -0.278 119.467 119.600 0.240 0.000 2.117 94 M HA -0.050 4.433 4.480 0.004 0.000 0.262 94 M C 2.221 178.693 176.300 0.286 0.000 1.065 94 M CA 1.572 57.040 55.300 0.279 0.000 1.114 94 M CB -0.492 32.202 32.600 0.158 0.000 1.361 94 M HN 0.234 nan 8.290 nan 0.000 0.408 95 Y N 1.362 121.750 120.300 0.146 0.000 2.207 95 Y HA -0.246 4.303 4.550 -0.003 0.000 0.287 95 Y C 2.378 178.365 175.900 0.145 0.000 1.156 95 Y CA 1.612 59.795 58.100 0.139 0.000 1.182 95 Y CB -0.091 38.416 38.460 0.079 0.000 0.979 95 Y HN 0.057 nan 8.280 nan 0.000 0.521 96 R N -0.268 120.262 120.500 0.049 0.000 2.105 96 R HA -0.200 4.142 4.340 0.004 0.000 0.239 96 R C 2.120 178.249 176.300 -0.286 0.000 1.135 96 R CA 1.756 57.764 56.100 -0.153 0.000 0.967 96 R CB -1.545 28.584 30.300 -0.285 0.000 0.861 96 R HN 0.448 nan 8.270 nan 0.000 0.442 97 F N -0.712 119.220 119.950 -0.029 0.000 2.146 97 F HA -0.191 4.336 4.527 0.001 0.000 0.298 97 F C 2.404 178.165 175.800 -0.066 0.000 1.096 97 F CA 1.091 59.073 58.000 -0.029 0.000 1.275 97 F CB -0.730 38.270 39.000 -0.000 0.000 1.008 97 F HN 0.005 nan 8.300 nan 0.000 0.480 98 Y N 1.157 121.401 120.300 -0.093 0.000 2.181 98 Y HA -0.265 4.288 4.550 0.007 0.000 0.288 98 Y C 2.471 178.187 175.900 -0.307 0.000 1.146 98 Y CA 2.011 59.967 58.100 -0.239 0.000 1.164 98 Y CB -0.547 37.688 38.460 -0.375 0.000 0.982 98 Y HN 0.178 nan 8.280 nan 0.000 0.515 99 E N -0.209 119.731 120.200 -0.434 0.000 2.110 99 E HA -0.250 4.102 4.350 0.004 0.000 0.193 99 E C 2.105 178.597 176.600 -0.179 0.000 0.988 99 E CA 1.530 57.746 56.400 -0.305 0.000 0.804 99 E CB -0.228 29.403 29.700 -0.116 0.000 0.745 99 E HN 0.573 nan 8.360 nan 0.000 0.458 100 M N 0.304 119.840 119.600 -0.107 0.000 2.144 100 M HA -0.214 4.268 4.480 0.004 0.000 0.260 100 M C 2.192 178.503 176.300 0.019 0.000 1.067 100 M CA 1.361 56.674 55.300 0.022 0.000 1.095 100 M CB -0.166 32.456 32.600 0.037 0.000 1.365 100 M HN 0.223 nan 8.290 nan 0.000 0.406 101 L N -0.882 120.271 121.223 -0.116 0.000 2.109 101 L HA -0.172 4.170 4.340 0.004 0.000 0.207 101 L C 2.652 179.382 176.870 -0.233 0.000 1.086 101 L CA 0.866 55.608 54.840 -0.162 0.000 0.760 101 L CB -0.828 41.101 42.059 -0.217 0.000 0.910 101 L HN 0.342 nan 8.230 nan 0.000 0.437 102 Q N -0.203 119.374 119.800 -0.370 0.000 2.170 102 Q HA -0.121 4.221 4.340 0.004 0.000 0.203 102 Q C 2.309 178.202 176.000 -0.179 0.000 0.976 102 Q CA 1.269 56.903 55.803 -0.283 0.000 0.858 102 Q CB -0.031 28.538 28.738 -0.282 0.000 0.907 102 Q HN 0.416 nan 8.270 nan 0.000 0.433 103 V N -1.261 118.548 119.914 -0.175 0.000 2.426 103 V HA -0.137 3.985 4.120 0.004 0.000 0.242 103 V C 1.168 177.028 176.094 -0.391 0.000 1.036 103 V CA 1.291 63.420 62.300 -0.285 0.000 1.044 103 V CB -0.313 31.311 31.823 -0.332 0.000 0.688 103 V HN 0.253 nan 8.190 nan 0.000 0.462 104 Y N 0.338 120.597 120.300 -0.069 0.000 2.481 104 Y HA 0.368 4.920 4.550 0.004 0.000 0.247 104 Y C 2.229 178.098 175.900 -0.052 0.000 1.151 104 Y CA 0.313 58.384 58.100 -0.049 0.000 1.238 104 Y CB 0.077 38.514 38.460 -0.038 0.000 1.179 104 Y HN 0.212 nan 8.280 nan 0.000 0.524 105 G N 0.533 109.352 108.800 0.033 0.000 2.476 105 G HA2 -0.353 3.610 3.960 0.004 0.000 0.218 105 G HA3 -0.353 3.610 3.960 0.004 0.000 0.218 105 G C 1.789 176.692 174.900 0.005 0.000 1.164 105 G CA 2.013 47.112 45.100 -0.000 0.000 0.768 105 G HN 0.423 nan 8.290 nan 0.000 0.560 106 T N -1.855 112.698 114.554 -0.002 0.000 2.904 106 T HA -0.056 4.297 4.350 0.004 0.000 0.267 106 T C 2.304 177.019 174.700 0.025 0.000 1.059 106 T CA 1.904 64.008 62.100 0.007 0.000 1.137 106 T CB -0.581 68.287 68.868 -0.000 0.000 0.879 106 T HN 0.178 nan 8.240 nan 0.000 0.467 107 T N 2.460 117.044 114.554 0.049 0.000 2.777 107 T HA 0.128 4.480 4.350 0.004 0.000 0.266 107 T C 1.891 176.628 174.700 0.062 0.000 1.040 107 T CA 1.027 63.176 62.100 0.082 0.000 1.141 107 T CB -0.508 68.467 68.868 0.178 0.000 0.868 107 T HN 0.283 nan 8.240 nan 0.000 0.444 108 L N 0.805 122.063 121.223 0.057 0.000 2.042 108 L HA -0.138 4.204 4.340 0.004 0.000 0.210 108 L C 2.699 179.538 176.870 -0.051 0.000 1.076 108 L CA 1.460 56.307 54.840 0.011 0.000 0.749 108 L CB -0.481 41.583 42.059 0.009 0.000 0.893 108 L HN 0.237 nan 8.230 nan 0.000 0.432 109 K N 0.395 120.756 120.400 -0.066 0.000 2.002 109 K HA -0.213 4.110 4.320 0.004 0.000 0.209 109 K C 2.174 178.653 176.600 -0.202 0.000 1.048 109 K CA 1.500 57.684 56.287 -0.172 0.000 0.930 109 K CB -0.168 32.296 32.500 -0.060 0.000 0.714 109 K HN 0.239 nan 8.250 nan 0.000 0.438 110 A N 1.471 124.279 122.820 -0.019 0.000 1.883 110 A HA -0.157 4.165 4.320 0.004 0.000 0.217 110 A C 2.184 179.796 177.584 0.046 0.000 1.186 110 A CA 1.632 53.702 52.037 0.056 0.000 0.624 110 A CB -0.697 18.339 19.000 0.060 0.000 0.822 110 A HN 0.370 nan 8.150 nan 0.000 0.444 111 L N -0.760 120.478 121.223 0.025 0.000 2.109 111 L HA -0.102 4.241 4.340 0.004 0.000 0.207 111 L C 2.504 179.419 176.870 0.076 0.000 1.086 111 L CA 0.639 55.505 54.840 0.044 0.000 0.760 111 L CB -0.563 41.523 42.059 0.044 0.000 0.910 111 L HN 0.235 nan 8.230 nan 0.000 0.437 112 V N -0.333 119.599 119.914 0.031 0.000 2.255 112 V HA -0.334 3.788 4.120 0.004 0.000 0.247 112 V C 2.589 178.756 176.094 0.123 0.000 1.051 112 V CA 1.843 64.187 62.300 0.075 0.000 1.018 112 V CB -0.773 30.968 31.823 -0.137 0.000 0.641 112 V HN 0.459 nan 8.190 nan 0.000 0.445 113 H N -0.306 118.833 119.070 0.115 0.000 2.353 113 H HA -0.150 4.408 4.556 0.003 0.000 0.300 113 H C 2.336 177.697 175.328 0.055 0.000 1.090 113 H CA 1.886 57.990 56.048 0.092 0.000 1.327 113 H CB -0.191 29.616 29.762 0.075 0.000 1.383 113 H HN 0.597 nan 8.280 nan 0.000 0.508 114 E N 1.116 121.407 120.200 0.151 0.000 2.072 114 E HA -0.124 4.228 4.350 0.004 0.000 0.191 114 E C 1.817 178.403 176.600 -0.023 0.000 0.985 114 E CA 0.981 57.416 56.400 0.057 0.000 0.801 114 E CB 0.226 29.948 29.700 0.037 0.000 0.750 114 E HN 0.349 nan 8.360 nan 0.000 0.452 115 K N -1.124 119.238 120.400 -0.063 0.000 2.186 115 K HA -0.007 4.315 4.320 0.004 0.000 0.202 115 K C 1.512 177.781 176.600 -0.552 0.000 1.052 115 K CA 0.978 57.075 56.287 -0.317 0.000 0.965 115 K CB 0.152 32.397 32.500 -0.424 0.000 0.746 115 K HN 0.140 nan 8.250 nan 0.000 0.457 116 F N -0.619 119.168 119.950 -0.271 0.000 2.532 116 F HA 0.283 4.813 4.527 0.005 0.000 0.278 116 F C 1.141 176.691 175.800 -0.416 0.000 0.975 116 F CA 0.362 57.997 58.000 -0.609 0.000 1.292 116 F CB 0.766 39.028 39.000 -1.230 0.000 1.112 116 F HN 0.096 nan 8.300 nan 0.000 0.703 117 G N -0.175 108.665 108.800 0.067 0.000 2.346 117 G HA2 0.014 3.977 3.960 0.004 0.000 0.294 117 G HA3 0.014 3.977 3.960 0.004 0.000 0.294 117 G C -1.941 173.213 174.900 0.423 0.000 1.294 117 G CA -0.987 44.256 45.100 0.238 0.000 0.962 117 G HN -0.023 nan 8.290 nan 0.000 0.508 118 D N 0.504 121.076 120.400 0.287 0.000 2.424 118 D HA 0.570 5.212 4.640 0.004 0.000 0.244 118 D C 0.924 177.435 176.300 0.351 0.000 1.134 118 D CA 2.319 56.434 54.000 0.192 0.000 0.881 118 D CB 0.819 41.635 40.800 0.026 0.000 1.191 118 D HN 1.810 nan 8.370 nan 0.000 0.445 119 G N 1.553 110.574 108.800 0.368 0.000 2.260 119 G HA2 0.275 4.238 3.960 0.004 0.000 0.250 119 G HA3 0.275 4.238 3.960 0.004 0.000 0.250 119 G C -1.209 173.839 174.900 0.246 0.000 1.340 119 G CA -0.167 45.067 45.100 0.224 0.000 1.056 119 G HN 0.825 nan 8.290 nan 0.000 0.471 120 I N -2.073 118.566 120.570 0.114 0.000 3.074 120 I HA 0.836 5.009 4.170 0.004 0.000 0.310 120 I C -0.725 175.411 176.117 0.031 0.000 1.153 120 I CA -1.609 59.723 61.300 0.053 0.000 0.993 120 I CB 1.930 39.930 38.000 -0.000 0.000 1.237 120 I HN 0.525 nan 8.210 nan 0.000 0.443 121 I N 2.507 123.054 120.570 -0.037 0.000 2.315 121 I HA 0.324 4.497 4.170 0.004 0.000 0.291 121 I C 0.595 176.686 176.117 -0.043 0.000 1.006 121 I CA -0.173 61.086 61.300 -0.069 0.000 1.265 121 I CB 0.876 38.803 38.000 -0.121 0.000 1.387 121 I HN 0.779 nan 8.210 nan 0.000 0.475 122 S N 4.331 120.023 115.700 -0.013 0.000 2.549 122 S HA 0.350 4.822 4.470 0.004 0.000 0.283 122 S C 1.031 175.606 174.600 -0.041 0.000 1.320 122 S CA -0.093 58.098 58.200 -0.014 0.000 1.058 122 S CB 0.797 64.009 63.200 0.021 0.000 0.882 122 S HN 0.742 nan 8.310 nan 0.000 0.498 123 A N 5.184 127.895 122.820 -0.181 0.000 2.308 123 A HA 0.269 4.591 4.320 0.004 0.000 0.217 123 A C 1.316 178.788 177.584 -0.187 0.000 1.216 123 A CA -0.004 51.764 52.037 -0.447 0.000 0.864 123 A CB -0.151 18.599 19.000 -0.417 0.000 0.902 123 A HN 0.776 nan 8.150 nan 0.000 0.499 124 I N -0.952 119.614 120.570 -0.006 0.000 3.136 124 I HA 0.066 4.238 4.170 0.004 0.000 0.262 124 I C 0.434 176.632 176.117 0.135 0.000 1.132 124 I CA 0.527 61.864 61.300 0.062 0.000 1.450 124 I CB -0.945 37.068 38.000 0.021 0.000 1.315 124 I HN 0.262 nan 8.210 nan 0.000 0.460 125 N N 2.127 120.896 118.700 0.114 0.000 2.807 125 N HA 0.107 4.850 4.740 0.004 0.000 0.259 125 N C -1.463 174.158 175.510 0.186 0.000 1.149 125 N CA 0.099 53.216 53.050 0.111 0.000 1.042 125 N CB -0.429 38.092 38.487 0.057 0.000 1.367 125 N HN 0.055 nan 8.380 nan 0.000 0.516 126 F N 2.118 122.068 119.950 -0.000 0.000 2.672 126 F HA 0.395 4.926 4.527 0.007 0.000 0.311 126 F C -1.642 174.164 175.800 0.011 0.000 1.113 126 F CA -0.851 57.149 58.000 -0.001 0.000 0.996 126 F CB 1.016 40.014 39.000 -0.004 0.000 1.286 126 F HN 0.278 nan 8.300 nan 0.000 0.441 127 K N 5.358 125.204 120.400 -0.923 0.000 2.509 127 K HA 0.835 5.158 4.320 0.004 0.000 0.266 127 K C -2.443 173.555 176.600 -1.005 0.000 0.987 127 K CA -1.094 54.761 56.287 -0.721 0.000 0.868 127 K CB 2.986 35.303 32.500 -0.304 0.000 1.421 127 K HN 0.828 nan 8.250 nan 0.000 0.444 128 L N 1.385 122.318 121.223 -0.482 0.000 2.401 128 L HA 0.576 4.918 4.340 0.004 0.000 0.266 128 L C -1.953 174.834 176.870 -0.138 0.000 0.991 128 L CA -0.180 54.489 54.840 -0.285 0.000 0.818 128 L CB 1.952 43.968 42.059 -0.071 0.000 1.321 128 L HN 1.007 nan 8.230 nan 0.000 0.413 129 D N 3.136 123.478 120.400 -0.097 0.000 2.596 129 D HA 0.440 5.082 4.640 0.004 0.000 0.234 129 D C -1.655 174.629 176.300 -0.027 0.000 1.181 129 D CA -0.449 53.520 54.000 -0.053 0.000 0.856 129 D CB 2.508 43.279 40.800 -0.048 0.000 1.498 129 D HN 0.334 nan 8.370 nan 0.000 0.446 130 V N 0.905 120.812 119.914 -0.012 0.000 2.444 130 V HA 0.420 4.542 4.120 0.004 0.000 0.294 130 V C -0.137 175.966 176.094 0.015 0.000 1.022 130 V CA -0.678 61.628 62.300 0.010 0.000 0.850 130 V CB 1.538 33.368 31.823 0.013 0.000 0.992 130 V HN 0.431 nan 8.190 nan 0.000 0.426 131 K N 3.398 123.810 120.400 0.020 0.000 2.324 131 K HA 0.504 4.826 4.320 0.004 0.000 0.253 131 K C -0.691 175.924 176.600 0.025 0.000 0.932 131 K CA -0.877 55.421 56.287 0.018 0.000 0.799 131 K CB 2.836 35.343 32.500 0.011 0.000 1.154 131 K HN 0.566 nan 8.250 nan 0.000 0.425 132 K N 2.836 123.251 120.400 0.024 0.000 2.201 132 K HA 0.324 4.646 4.320 0.004 0.000 0.278 132 K C -1.146 175.465 176.600 0.019 0.000 1.027 132 K CA -0.440 55.862 56.287 0.025 0.000 0.909 132 K CB 0.977 33.493 32.500 0.027 0.000 1.062 132 K HN 0.280 nan 8.250 nan 0.000 0.465 133 V N 3.123 123.048 119.914 0.017 0.000 2.577 133 V HA 0.368 4.490 4.120 0.004 0.000 0.303 133 V C -0.281 175.821 176.094 0.012 0.000 1.042 133 V CA -1.202 61.106 62.300 0.013 0.000 0.872 133 V CB 1.482 33.311 31.823 0.011 0.000 0.998 133 V HN 0.994 nan 8.190 nan 0.000 0.423 134 A N 2.825 125.651 122.820 0.010 0.000 2.540 134 A HA 0.249 4.571 4.320 0.004 0.000 0.239 134 A C 0.180 177.769 177.584 0.008 0.000 1.061 134 A CA 0.213 52.256 52.037 0.010 0.000 0.758 134 A CB 0.014 19.019 19.000 0.008 0.000 0.991 134 A HN 0.852 nan 8.150 nan 0.000 0.502 135 D N 3.475 123.880 120.400 0.008 0.000 2.295 135 D HA 0.229 4.871 4.640 0.004 0.000 0.248 135 D C -1.240 175.063 176.300 0.006 0.000 1.154 135 D CA -1.756 52.248 54.000 0.007 0.000 0.857 135 D CB 1.251 42.055 40.800 0.007 0.000 1.117 135 D HN 0.259 nan 8.370 nan 0.000 0.468 136 P HA -0.134 nan 4.420 nan 0.000 0.219 136 P C 0.410 177.712 177.300 0.004 0.000 1.146 136 P CA 1.005 64.108 63.100 0.004 0.000 0.808 136 P CB 0.376 32.078 31.700 0.003 0.000 0.779 137 E N -0.428 119.775 120.200 0.005 0.000 2.502 137 E HA 0.321 4.673 4.350 0.004 0.000 0.194 137 E C 0.612 177.216 176.600 0.005 0.000 1.062 137 E CA 0.069 56.472 56.400 0.005 0.000 0.867 137 E CB -0.198 29.505 29.700 0.005 0.000 0.888 137 E HN 0.247 nan 8.360 nan 0.000 0.510 138 G N -0.399 108.405 108.800 0.006 0.000 2.742 138 G HA2 0.270 4.233 3.960 0.004 0.000 0.686 138 G HA3 0.270 4.233 3.960 0.004 0.000 0.686 138 G C 0.167 175.071 174.900 0.007 0.000 1.220 138 G CA -0.669 44.435 45.100 0.006 0.000 0.783 138 G HN 0.571 nan 8.290 nan 0.000 0.646 139 G N 0.667 109.472 108.800 0.009 0.000 2.615 139 G HA2 0.320 4.282 3.960 0.004 0.000 0.218 139 G HA3 0.320 4.282 3.960 0.004 0.000 0.218 139 G C -0.332 174.574 174.900 0.011 0.000 1.339 139 G CA 0.546 45.652 45.100 0.010 0.000 0.884 139 G HN 1.609 nan 8.290 nan 0.000 0.559 140 E N -0.190 120.018 120.200 0.013 0.000 2.317 140 E HA 0.669 5.021 4.350 0.004 0.000 0.270 140 E C -0.164 176.445 176.600 0.016 0.000 0.885 140 E CA -0.903 55.506 56.400 0.015 0.000 0.760 140 E CB 2.090 31.801 29.700 0.019 0.000 1.227 140 E HN 0.608 nan 8.360 nan 0.000 0.434 141 R N 0.575 121.084 120.500 0.016 0.000 2.803 141 R HA 0.720 5.062 4.340 0.004 0.000 0.276 141 R C -1.037 175.279 176.300 0.025 0.000 0.978 141 R CA -1.059 55.051 56.100 0.017 0.000 0.939 141 R CB 1.924 32.231 30.300 0.012 0.000 1.179 141 R HN 0.495 nan 8.270 nan 0.000 0.472 142 A N 1.898 124.738 122.820 0.033 0.000 2.276 142 A HA 0.470 4.793 4.320 0.004 0.000 0.316 142 A C -0.418 177.194 177.584 0.046 0.000 1.229 142 A CA -0.600 51.467 52.037 0.050 0.000 0.851 142 A CB 0.950 19.998 19.000 0.081 0.000 1.165 142 A HN 0.405 nan 8.150 nan 0.000 0.513 143 V N 4.997 124.934 119.914 0.039 0.000 2.311 143 V HA 0.291 4.414 4.120 0.004 0.000 0.275 143 V C -0.288 175.829 176.094 0.038 0.000 1.022 143 V CA 0.036 62.354 62.300 0.031 0.000 0.830 143 V CB 0.476 32.309 31.823 0.015 0.000 1.012 143 V HN 0.728 nan 8.190 nan 0.000 0.452 144 I N 4.108 124.712 120.570 0.057 0.000 2.339 144 I HA 0.400 4.572 4.170 0.004 0.000 0.290 144 I C 0.244 176.382 176.117 0.035 0.000 0.994 144 I CA 0.006 61.341 61.300 0.059 0.000 1.191 144 I CB 1.859 39.933 38.000 0.123 0.000 1.343 144 I HN 0.450 nan 8.210 nan 0.000 0.458 145 T N 7.491 122.045 114.554 0.001 0.000 2.770 145 T HA 0.535 4.887 4.350 0.004 0.000 0.283 145 T C -0.189 174.477 174.700 -0.056 0.000 0.988 145 T CA -0.467 61.620 62.100 -0.021 0.000 0.957 145 T CB 0.685 69.530 68.868 -0.039 0.000 0.930 145 T HN 0.270 nan 8.240 nan 0.000 0.443 146 L N 3.724 124.941 121.223 -0.010 0.000 2.265 146 L HA 0.532 4.875 4.340 0.004 0.000 0.289 146 L C -0.134 176.709 176.870 -0.044 0.000 1.033 146 L CA -0.782 54.072 54.840 0.024 0.000 0.814 146 L CB 0.914 43.118 42.059 0.243 0.000 1.203 146 L HN 0.526 nan 8.230 nan 0.000 0.423 147 D N 3.132 123.354 120.400 -0.297 0.000 2.440 147 D HA 0.530 5.173 4.640 0.004 0.000 0.252 147 D C -0.384 175.853 176.300 -0.105 0.000 1.180 147 D CA -0.160 53.740 54.000 -0.167 0.000 0.894 147 D CB 1.803 42.489 40.800 -0.191 0.000 1.111 147 D HN 0.585 nan 8.370 nan 0.000 0.544 148 G N 2.174 111.036 108.800 0.103 0.000 2.524 148 G HA2 0.450 4.412 3.960 0.004 0.000 0.310 148 G HA3 0.450 4.412 3.960 0.004 0.000 0.310 148 G C -0.681 174.265 174.900 0.076 0.000 1.279 148 G CA -0.886 44.333 45.100 0.199 0.000 0.974 148 G HN 0.355 nan 8.290 nan 0.000 0.484 149 K N 0.502 120.947 120.400 0.075 0.000 2.350 149 K HA 0.249 4.572 4.320 0.004 0.000 0.279 149 K C -0.551 176.068 176.600 0.033 0.000 1.027 149 K CA -0.520 55.799 56.287 0.054 0.000 0.969 149 K CB 0.335 32.861 32.500 0.043 0.000 0.954 149 K HN 0.444 nan 8.250 nan 0.000 0.474 150 Y N 2.547 122.787 120.300 -0.100 0.000 2.465 150 Y HA 0.369 4.921 4.550 0.003 0.000 0.331 150 Y C 0.173 176.054 175.900 -0.032 0.000 1.102 150 Y CA -0.106 57.908 58.100 -0.144 0.000 1.358 150 Y CB 0.703 39.090 38.460 -0.121 0.000 1.213 150 Y HN 0.641 nan 8.280 nan 0.000 0.525 151 G N 8.515 116.991 108.800 -0.541 0.000 2.660 151 G HA2 0.429 4.391 3.960 0.004 0.000 0.305 151 G HA3 0.429 4.391 3.960 0.004 0.000 0.305 151 G C -3.149 171.323 174.900 -0.714 0.000 1.329 151 G CA -1.680 43.120 45.100 -0.499 0.000 1.000 151 G HN 0.522 nan 8.290 nan 0.000 0.514 152 P HA 0.233 nan 4.420 nan 0.000 0.275 152 P C -0.106 177.111 177.300 -0.137 0.000 1.228 152 P CA -0.036 62.789 63.100 -0.458 0.000 0.786 152 P CB 1.480 33.043 31.700 -0.228 0.000 0.927 153 T N 3.924 118.472 114.554 -0.009 0.000 2.738 153 T HA 0.270 4.622 4.350 0.004 0.000 0.298 153 T C 0.075 174.812 174.700 0.062 0.000 0.962 153 T CA -0.376 61.746 62.100 0.038 0.000 0.972 153 T CB 0.086 68.989 68.868 0.059 0.000 0.928 153 T HN 0.258 nan 8.240 nan 0.000 0.474 154 K N 3.524 123.966 120.400 0.071 0.000 2.259 154 K HA 0.576 4.899 4.320 0.004 0.000 0.249 154 K C -2.361 174.306 176.600 0.113 0.000 0.942 154 K CA -1.982 54.353 56.287 0.081 0.000 0.816 154 K CB 0.911 33.455 32.500 0.073 0.000 1.155 154 K HN 0.303 nan 8.250 nan 0.000 0.428 155 P HA 0.012 nan 4.420 nan 0.000 0.269 155 P C -0.953 176.415 177.300 0.114 0.000 1.211 155 P CA -0.025 63.082 63.100 0.012 0.000 0.781 155 P CB 0.230 31.907 31.700 -0.038 0.000 0.877 156 F N 0.000 119.950 119.950 -0.001 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 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574