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 3h81_1_B DATA FIRST_RESID 23 DATA SEQUENCE TYETILVERD QRVGIITLNR PQALNALNSQ VMNEVTSAAT ELDDDPDIGA DATA SEQUENCE IIITGSAKAF AAGADIKEMA DLTFADAFTA DFFATWGKLA AVRTPTIAAV DATA SEQUENCE AGYALGGGCE LAMMCDVLIA ADTAKFGQPE IKLGVLPGMG GSQRLTRAIG DATA SEQUENCE KAKAMDLILT GRTMDAAEAE RSGLVSRVVP ADDLLTEARA TATTISQMSA DATA SEQUENCE SAARMAKEAV NRAFESSLSE GLLYERRLFH SAFATEDQSE GMAAFIEKRA DATA SEQUENCE PQFTH 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.458 174.700 -0.403 0.000 1.109 23 T CA 0.000 61.945 62.100 -0.258 0.000 1.349 23 T CB 0.000 68.761 68.868 -0.178 0.000 0.612 24 Y N 0.933 121.223 120.300 -0.016 0.000 2.446 24 Y HA 0.490 5.040 4.550 0.000 0.000 0.338 24 Y C 1.545 177.435 175.900 -0.016 0.000 1.055 24 Y CA -0.944 57.144 58.100 -0.019 0.000 1.101 24 Y CB 1.572 40.020 38.460 -0.020 0.000 1.221 24 Y HN 0.433 nan 8.280 nan 0.000 0.460 25 E N -0.087 120.202 120.200 0.149 0.000 2.276 25 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 25 E C 1.163 177.802 176.600 0.064 0.000 0.983 25 E CA 1.335 57.781 56.400 0.076 0.000 0.861 25 E CB 0.272 30.000 29.700 0.046 0.000 0.817 25 E HN 0.792 nan 8.360 nan 0.000 0.485 26 T N -1.368 113.226 114.554 0.066 0.000 3.003 26 T HA 0.251 4.601 4.350 -0.000 0.000 0.261 26 T C 0.767 175.467 174.700 -0.000 0.000 1.003 26 T CA -0.427 61.689 62.100 0.026 0.000 0.917 26 T CB -0.190 68.687 68.868 0.015 0.000 1.084 26 T HN 0.137 nan 8.240 nan 0.000 0.522 27 I N -1.579 118.990 120.570 -0.001 0.000 3.145 27 I HA 0.774 4.944 4.170 -0.000 0.000 0.313 27 I C -1.743 174.371 176.117 -0.005 0.000 1.122 27 I CA -2.153 59.113 61.300 -0.056 0.000 0.987 27 I CB 2.230 40.120 38.000 -0.184 0.000 1.236 27 I HN -0.121 nan 8.210 nan 0.000 0.453 28 L N 3.182 124.391 121.223 -0.024 0.000 2.365 28 L HA 0.709 5.049 4.340 -0.000 0.000 0.273 28 L C -0.997 175.869 176.870 -0.007 0.000 1.000 28 L CA -1.023 53.827 54.840 0.017 0.000 0.819 28 L CB 2.149 44.218 42.059 0.017 0.000 1.284 28 L HN 0.385 nan 8.230 nan 0.000 0.418 29 V N 1.979 121.916 119.914 0.037 0.000 2.487 29 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 29 V C -0.497 175.622 176.094 0.042 0.000 1.028 29 V CA -0.607 61.708 62.300 0.025 0.000 0.860 29 V CB 1.807 33.662 31.823 0.052 0.000 0.991 29 V HN 0.865 nan 8.190 nan 0.000 0.427 30 E N 4.361 124.576 120.200 0.025 0.000 2.288 30 E HA 0.786 5.136 4.350 -0.000 0.000 0.268 30 E C -1.190 175.422 176.600 0.021 0.000 0.885 30 E CA -1.247 55.169 56.400 0.026 0.000 0.767 30 E CB 2.670 32.382 29.700 0.021 0.000 1.220 30 E HN 0.517 nan 8.360 nan 0.000 0.427 31 R N 1.119 121.632 120.500 0.021 0.000 2.494 31 R HA 0.385 4.725 4.340 -0.000 0.000 0.305 31 R C -1.492 174.818 176.300 0.016 0.000 0.959 31 R CA -0.839 55.272 56.100 0.017 0.000 0.864 31 R CB 1.449 31.759 30.300 0.017 0.000 1.159 31 R HN 0.604 nan 8.270 nan 0.000 0.446 32 D N 2.931 123.340 120.400 0.014 0.000 2.476 32 D HA 0.136 4.776 4.640 -0.000 0.000 0.251 32 D C -0.090 176.219 176.300 0.015 0.000 1.291 32 D CA -0.077 53.932 54.000 0.015 0.000 0.939 32 D CB 0.581 41.391 40.800 0.016 0.000 1.221 32 D HN 0.494 nan 8.370 nan 0.000 0.567 33 Q N 2.021 121.830 119.800 0.015 0.000 1.659 33 Q HA -0.306 4.034 4.340 -0.000 0.000 0.347 33 Q C 0.270 176.276 176.000 0.009 0.000 0.831 33 Q CA 1.125 56.938 55.803 0.017 0.000 0.873 33 Q CB -1.051 27.701 28.738 0.022 0.000 3.305 33 Q HN 0.668 nan 8.270 nan 0.000 0.659 34 R N 0.545 121.048 120.500 0.005 0.000 2.426 34 R HA 0.368 4.708 4.340 -0.000 0.000 0.263 34 R C -0.335 175.958 176.300 -0.013 0.000 0.961 34 R CA -0.066 56.024 56.100 -0.017 0.000 1.086 34 R CB 0.631 30.908 30.300 -0.039 0.000 1.186 34 R HN 0.075 nan 8.270 nan 0.000 0.537 35 V N 0.427 120.341 119.914 0.001 0.000 2.417 35 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 35 V C 0.470 176.568 176.094 0.007 0.000 1.024 35 V CA -0.932 61.370 62.300 0.005 0.000 0.861 35 V CB 1.671 33.501 31.823 0.012 0.000 0.985 35 V HN 0.256 nan 8.190 nan 0.000 0.436 36 G N 4.646 113.449 108.800 0.006 0.000 2.371 36 G HA2 0.757 4.717 3.960 -0.000 0.000 0.326 36 G HA3 0.757 4.717 3.960 -0.000 0.000 0.326 36 G C -0.897 174.010 174.900 0.010 0.000 1.127 36 G CA -0.498 44.607 45.100 0.008 0.000 0.885 36 G HN 0.625 nan 8.290 nan 0.000 0.477 37 I N 2.064 122.640 120.570 0.010 0.000 2.439 37 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 37 I C -0.586 175.528 176.117 -0.004 0.000 1.021 37 I CA -0.546 60.761 61.300 0.010 0.000 1.091 37 I CB 2.157 40.166 38.000 0.016 0.000 1.242 37 I HN 0.211 nan 8.210 nan 0.000 0.439 38 I N 5.547 126.110 120.570 -0.012 0.000 2.312 38 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 38 I C -0.173 175.920 176.117 -0.040 0.000 1.008 38 I CA -0.086 61.187 61.300 -0.045 0.000 1.226 38 I CB 1.495 39.457 38.000 -0.064 0.000 1.371 38 I HN 0.506 nan 8.210 nan 0.000 0.468 39 T N 7.135 121.659 114.554 -0.049 0.000 2.770 39 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 39 T C 0.095 174.750 174.700 -0.075 0.000 0.988 39 T CA -0.590 61.481 62.100 -0.049 0.000 0.957 39 T CB 0.914 69.769 68.868 -0.022 0.000 0.930 39 T HN 0.276 nan 8.240 nan 0.000 0.443 40 L N 3.508 124.663 121.223 -0.114 0.000 2.453 40 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 40 L C 0.778 177.608 176.870 -0.067 0.000 1.182 40 L CA -0.212 54.561 54.840 -0.111 0.000 0.858 40 L CB 0.123 42.076 42.059 -0.176 0.000 1.120 40 L HN 0.601 nan 8.230 nan 0.000 0.474 41 N N 2.623 121.299 118.700 -0.041 0.000 2.703 41 N HA 0.201 4.941 4.740 -0.000 0.000 0.283 41 N C -0.827 174.679 175.510 -0.007 0.000 1.851 41 N CA -0.341 52.698 53.050 -0.018 0.000 0.826 41 N CB 0.436 38.920 38.487 -0.005 0.000 1.239 41 N HN 0.458 nan 8.380 nan 0.000 0.495 42 R N 1.035 121.529 120.500 -0.010 0.000 2.748 42 R HA 0.278 4.618 4.340 -0.000 0.000 0.283 42 R C -1.810 174.492 176.300 0.004 0.000 1.507 42 R CA -1.301 54.800 56.100 0.001 0.000 1.666 42 R CB 1.229 31.532 30.300 0.005 0.000 1.237 42 R HN 0.247 nan 8.270 nan 0.000 0.633 43 P HA -0.208 nan 4.420 nan 0.000 0.217 43 P C 1.492 178.801 177.300 0.016 0.000 1.150 43 P CA 1.389 64.496 63.100 0.011 0.000 0.832 43 P CB 0.410 32.116 31.700 0.010 0.000 0.787 44 Q N 0.244 120.052 119.800 0.014 0.000 2.224 44 Q HA 0.092 4.432 4.340 -0.000 0.000 0.203 44 Q C 2.063 178.071 176.000 0.013 0.000 0.970 44 Q CA 1.786 57.597 55.803 0.014 0.000 0.865 44 Q CB -1.406 27.339 28.738 0.012 0.000 0.922 44 Q HN 0.407 nan 8.270 nan 0.000 0.445 45 A N -0.670 122.158 122.820 0.013 0.000 2.460 45 A HA 0.552 4.872 4.320 -0.000 0.000 0.258 45 A C 0.904 178.494 177.584 0.011 0.000 1.300 45 A CA 0.173 52.217 52.037 0.011 0.000 0.913 45 A CB -0.192 18.817 19.000 0.015 0.000 1.031 45 A HN 0.847 nan 8.150 nan 0.000 0.512 46 L N -0.547 120.688 121.223 0.020 0.000 3.737 46 L HA -0.298 4.042 4.340 -0.000 0.000 0.418 46 L C 0.042 176.927 176.870 0.024 0.000 1.216 46 L CA 0.317 55.179 54.840 0.038 0.000 0.915 46 L CB -2.003 40.080 42.059 0.040 0.000 1.834 46 L HN 0.642 nan 8.230 nan 0.000 0.943 47 N N -2.419 116.283 118.700 0.004 0.000 2.725 47 N HA -0.186 4.553 4.740 -0.000 0.000 0.249 47 N C 0.633 176.132 175.510 -0.020 0.000 1.103 47 N CA 1.307 54.343 53.050 -0.025 0.000 0.707 47 N CB -0.673 37.773 38.487 -0.068 0.000 1.043 47 N HN 0.734 nan 8.380 nan 0.000 0.553 48 A N 0.220 123.043 122.820 0.005 0.000 2.540 48 A HA 0.309 4.629 4.320 -0.000 0.000 0.239 48 A C 0.867 178.479 177.584 0.047 0.000 1.061 48 A CA 0.064 52.114 52.037 0.022 0.000 0.758 48 A CB 0.276 19.293 19.000 0.028 0.000 0.991 48 A HN 0.332 nan 8.150 nan 0.000 0.502 49 L N 2.775 124.042 121.223 0.074 0.000 2.371 49 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 49 L C 0.407 177.392 176.870 0.190 0.000 1.124 49 L CA -0.565 54.364 54.840 0.148 0.000 0.816 49 L CB 0.506 42.673 42.059 0.179 0.000 1.129 49 L HN 0.999 nan 8.230 nan 0.000 0.448 50 N N -0.328 118.484 118.700 0.187 0.000 3.102 50 N HA 0.282 5.021 4.740 -0.000 0.000 0.299 50 N C 0.113 175.702 175.510 0.132 0.000 1.482 50 N CA -0.879 52.273 53.050 0.170 0.000 0.785 50 N CB 0.858 39.409 38.487 0.106 0.000 1.680 50 N HN 0.271 nan 8.380 nan 0.000 0.594 51 S N -0.771 114.965 115.700 0.060 0.000 2.382 51 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 51 S C 1.461 176.012 174.600 -0.082 0.000 1.027 51 S CA 1.325 59.493 58.200 -0.054 0.000 0.991 51 S CB -0.434 62.720 63.200 -0.077 0.000 0.823 51 S HN 0.689 nan 8.310 nan 0.000 0.469 52 Q N 0.759 120.541 119.800 -0.031 0.000 2.084 52 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 52 Q C 2.053 178.021 176.000 -0.053 0.000 0.978 52 Q CA 1.435 57.217 55.803 -0.035 0.000 0.844 52 Q CB -0.145 28.592 28.738 -0.001 0.000 0.898 52 Q HN 0.377 nan 8.270 nan 0.000 0.426 53 V N 1.200 121.102 119.914 -0.020 0.000 2.343 53 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 53 V C 2.399 178.409 176.094 -0.141 0.000 1.051 53 V CA 2.082 64.374 62.300 -0.014 0.000 1.036 53 V CB -0.662 31.212 31.823 0.086 0.000 0.654 53 V HN 0.554 nan 8.190 nan 0.000 0.451 54 M N 0.348 119.782 119.600 -0.277 0.000 2.065 54 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 54 M C 2.158 178.019 176.300 -0.731 0.000 1.069 54 M CA 2.186 56.883 55.300 -1.006 0.000 1.110 54 M CB -0.387 31.611 32.600 -1.003 0.000 1.328 54 M HN 0.375 nan 8.290 nan 0.000 0.405 55 N N 0.458 118.917 118.700 -0.402 0.000 2.142 55 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 55 N C 1.548 176.952 175.510 -0.177 0.000 1.023 55 N CA 1.667 54.560 53.050 -0.262 0.000 0.852 55 N CB -0.363 38.027 38.487 -0.162 0.000 0.998 55 N HN 0.579 nan 8.380 nan 0.000 0.424 56 E N 0.379 120.494 120.200 -0.142 0.000 2.046 56 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 56 E C 2.068 178.506 176.600 -0.269 0.000 0.982 56 E CA 0.611 56.942 56.400 -0.116 0.000 0.800 56 E CB 0.059 29.721 29.700 -0.065 0.000 0.756 56 E HN 0.031 nan 8.360 nan 0.000 0.449 57 V N 1.801 121.572 119.914 -0.238 0.000 2.287 57 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 57 V C 2.779 178.786 176.094 -0.145 0.000 1.053 57 V CA 2.359 64.555 62.300 -0.173 0.000 1.027 57 V CB -1.059 30.761 31.823 -0.006 0.000 0.646 57 V HN 0.512 nan 8.190 nan 0.000 0.447 58 T N -2.750 111.681 114.554 -0.206 0.000 2.821 58 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 58 T C 2.048 176.694 174.700 -0.090 0.000 1.046 58 T CA 1.738 63.753 62.100 -0.141 0.000 1.139 58 T CB -0.493 68.245 68.868 -0.217 0.000 0.871 58 T HN 0.402 nan 8.240 nan 0.000 0.454 59 S N 1.547 117.195 115.700 -0.087 0.000 2.356 59 S HA 0.021 4.491 4.470 -0.000 0.000 0.223 59 S C 2.475 177.084 174.600 0.015 0.000 1.032 59 S CA 1.311 59.506 58.200 -0.008 0.000 1.005 59 S CB -0.966 62.278 63.200 0.073 0.000 0.867 59 S HN 0.735 nan 8.310 nan 0.000 0.449 60 A N 1.420 124.203 122.820 -0.062 0.000 1.873 60 A HA 0.230 4.550 4.320 -0.000 0.000 0.215 60 A C 2.491 180.055 177.584 -0.034 0.000 1.186 60 A CA 1.861 53.857 52.037 -0.068 0.000 0.616 60 A CB -1.454 17.358 19.000 -0.314 0.000 0.823 60 A HN 0.779 nan 8.150 nan 0.000 0.442 61 A N -0.984 121.809 122.820 -0.045 0.000 1.908 61 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 61 A C 2.301 179.885 177.584 -0.000 0.000 1.181 61 A CA 2.372 54.401 52.037 -0.013 0.000 0.627 61 A CB -1.251 17.752 19.000 0.005 0.000 0.818 61 A HN 0.437 nan 8.150 nan 0.000 0.445 62 T N -0.761 113.791 114.554 -0.002 0.000 2.777 62 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 62 T C 1.858 176.564 174.700 0.010 0.000 1.040 62 T CA 1.411 63.513 62.100 0.003 0.000 1.141 62 T CB -0.181 68.685 68.868 -0.002 0.000 0.868 62 T HN 0.694 nan 8.240 nan 0.000 0.444 63 E N 0.718 120.930 120.200 0.020 0.000 2.051 63 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 63 E C 2.136 178.748 176.600 0.020 0.000 0.991 63 E CA 0.921 57.337 56.400 0.028 0.000 0.799 63 E CB -0.210 29.522 29.700 0.054 0.000 0.748 63 E HN 0.417 nan 8.360 nan 0.000 0.449 64 L N 0.763 121.996 121.223 0.017 0.000 2.083 64 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 64 L C 2.391 179.262 176.870 0.003 0.000 1.083 64 L CA 1.371 56.216 54.840 0.009 0.000 0.752 64 L CB -0.385 41.677 42.059 0.006 0.000 0.899 64 L HN 0.211 nan 8.230 nan 0.000 0.433 65 D N 0.005 120.407 120.400 0.004 0.000 2.178 65 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 65 D C 1.499 177.799 176.300 0.001 0.000 0.980 65 D CA 1.100 55.102 54.000 0.002 0.000 0.842 65 D CB 0.056 40.859 40.800 0.006 0.000 0.948 65 D HN 0.215 nan 8.370 nan 0.000 0.472 66 D N -0.165 120.237 120.400 0.004 0.000 2.340 66 D HA -0.021 4.619 4.640 -0.000 0.000 0.220 66 D C -0.126 176.176 176.300 0.003 0.000 1.039 66 D CA 0.196 54.198 54.000 0.004 0.000 0.866 66 D CB -0.121 40.683 40.800 0.006 0.000 0.913 66 D HN 0.211 nan 8.370 nan 0.000 0.523 67 D N 1.170 121.571 120.400 0.000 0.000 2.339 67 D HA 0.057 4.697 4.640 -0.000 0.000 0.241 67 D C -1.456 174.837 176.300 -0.012 0.000 1.183 67 D CA -1.996 52.003 54.000 -0.002 0.000 0.859 67 D CB 1.797 42.598 40.800 0.001 0.000 1.067 67 D HN -0.039 nan 8.370 nan 0.000 0.484 68 P HA -0.058 nan 4.420 nan 0.000 0.228 68 P C 0.117 177.392 177.300 -0.041 0.000 1.151 68 P CA 0.571 63.661 63.100 -0.017 0.000 0.770 68 P CB 0.515 32.219 31.700 0.007 0.000 0.786 69 D N -0.532 119.850 120.400 -0.030 0.000 2.328 69 D HA 0.110 4.750 4.640 -0.000 0.000 0.221 69 D C 0.520 176.788 176.300 -0.054 0.000 1.072 69 D CA 0.321 54.299 54.000 -0.038 0.000 0.850 69 D CB 0.475 41.270 40.800 -0.008 0.000 0.922 69 D HN 0.201 nan 8.370 nan 0.000 0.516 70 I N 0.259 120.792 120.570 -0.061 0.000 2.436 70 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 70 I C 1.281 177.351 176.117 -0.079 0.000 1.010 70 I CA -0.422 60.846 61.300 -0.053 0.000 1.098 70 I CB 1.874 39.859 38.000 -0.025 0.000 1.266 70 I HN -0.155 nan 8.210 nan 0.000 0.434 71 G N 4.246 112.997 108.800 -0.082 0.000 3.228 71 G HA2 0.576 4.536 3.960 -0.000 0.000 0.245 71 G HA3 0.576 4.536 3.960 -0.000 0.000 0.245 71 G C 0.236 175.113 174.900 -0.038 0.000 1.051 71 G CA 0.273 45.321 45.100 -0.086 0.000 0.809 71 G HN 0.702 nan 8.290 nan 0.000 0.531 72 A N 0.010 122.817 122.820 -0.021 0.000 2.566 72 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 72 A C -1.723 175.863 177.584 0.002 0.000 1.059 72 A CA -0.490 51.544 52.037 -0.004 0.000 0.691 72 A CB 1.075 20.077 19.000 0.004 0.000 1.282 72 A HN 0.133 nan 8.150 nan 0.000 0.401 73 I N 2.478 123.054 120.570 0.010 0.000 2.436 73 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 73 I C -0.753 175.380 176.117 0.027 0.000 1.010 73 I CA -0.384 60.925 61.300 0.015 0.000 1.098 73 I CB 1.781 39.790 38.000 0.015 0.000 1.266 73 I HN 0.525 nan 8.210 nan 0.000 0.434 74 I N 6.753 127.341 120.570 0.030 0.000 2.392 74 I HA 0.447 4.617 4.170 -0.000 0.000 0.295 74 I C -0.351 175.801 176.117 0.059 0.000 0.985 74 I CA -0.552 60.776 61.300 0.047 0.000 1.221 74 I CB 1.626 39.652 38.000 0.044 0.000 1.366 74 I HN 0.356 nan 8.210 nan 0.000 0.467 75 I N 4.881 125.512 120.570 0.103 0.000 2.406 75 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 75 I C -0.078 176.181 176.117 0.237 0.000 0.999 75 I CA -0.164 61.212 61.300 0.126 0.000 1.124 75 I CB 2.075 40.165 38.000 0.151 0.000 1.289 75 I HN 0.521 nan 8.210 nan 0.000 0.441 76 T N 3.036 117.664 114.554 0.124 0.000 2.816 76 T HA 0.714 5.064 4.350 -0.000 0.000 0.299 76 T C -0.167 174.505 174.700 -0.046 0.000 1.230 76 T CA -0.232 61.977 62.100 0.182 0.000 1.007 76 T CB 1.926 70.880 68.868 0.144 0.000 1.289 76 T HN 0.776 nan 8.240 nan 0.000 0.508 77 G N 1.058 109.863 108.800 0.009 0.000 3.356 77 G HA2 0.663 4.623 3.960 -0.000 0.000 0.178 77 G HA3 0.663 4.623 3.960 -0.000 0.000 0.178 77 G C -0.015 174.889 174.900 0.006 0.000 1.175 77 G CA 0.236 45.290 45.100 -0.077 0.000 0.840 77 G HN 1.115 nan 8.290 nan 0.000 0.658 78 S N -1.293 114.415 115.700 0.015 0.000 2.767 78 S HA 0.624 5.094 4.470 -0.000 0.000 0.300 78 S C 1.412 176.023 174.600 0.018 0.000 1.123 78 S CA 0.536 58.746 58.200 0.016 0.000 0.992 78 S CB 1.510 64.717 63.200 0.011 0.000 1.138 78 S HN 1.293 nan 8.310 nan 0.000 0.550 79 A N 0.555 123.376 122.820 0.002 0.000 2.015 79 A HA 0.172 4.492 4.320 -0.000 0.000 0.219 79 A C 2.245 179.799 177.584 -0.051 0.000 1.163 79 A CA 1.735 53.760 52.037 -0.020 0.000 0.646 79 A CB -1.571 17.417 19.000 -0.020 0.000 0.806 79 A HN 1.174 nan 8.150 nan 0.000 0.448 80 K N -0.953 119.428 120.400 -0.033 0.000 2.186 80 K HA 0.601 4.921 4.320 -0.000 0.000 0.202 80 K C 0.708 177.278 176.600 -0.050 0.000 1.052 80 K CA 1.405 57.659 56.287 -0.056 0.000 0.965 80 K CB -0.534 31.979 32.500 0.021 0.000 0.746 80 K HN 1.521 nan 8.250 nan 0.000 0.457 81 A N -0.870 121.972 122.820 0.036 0.000 2.485 81 A HA 0.583 4.903 4.320 -0.000 0.000 0.285 81 A C 0.100 177.749 177.584 0.109 0.000 1.045 81 A CA -0.560 51.548 52.037 0.118 0.000 0.792 81 A CB 0.288 19.416 19.000 0.214 0.000 1.307 81 A HN 0.342 nan 8.150 nan 0.000 0.406 82 F N 3.030 122.962 119.950 -0.030 0.000 2.075 82 F HA 0.336 4.863 4.527 0.000 0.000 0.297 82 F C 0.965 176.760 175.800 -0.009 0.000 1.113 82 F CA 2.064 60.045 58.000 -0.032 0.000 1.218 82 F CB 0.223 39.185 39.000 -0.063 0.000 0.984 82 F HN 1.073 nan 8.300 nan 0.000 0.472 83 A N -0.496 122.372 122.820 0.079 0.000 2.512 83 A HA 0.648 4.968 4.320 -0.000 0.000 0.290 83 A C -1.071 176.557 177.584 0.073 0.000 1.041 83 A CA -0.161 51.864 52.037 -0.020 0.000 0.911 83 A CB -0.210 18.701 19.000 -0.148 0.000 1.407 83 A HN 0.674 nan 8.150 nan 0.000 0.398 84 A N 2.361 125.210 122.820 0.049 0.000 2.774 84 A HA 0.716 5.035 4.320 -0.000 0.000 0.326 84 A C 1.261 178.836 177.584 -0.015 0.000 1.478 84 A CA 0.872 52.917 52.037 0.013 0.000 1.099 84 A CB -0.849 18.122 19.000 -0.048 0.000 1.148 84 A HN 2.914 nan 8.150 nan 0.000 0.519 85 G N 0.986 109.784 108.800 -0.003 0.000 2.562 85 G HA2 0.348 4.308 3.960 -0.000 0.000 0.250 85 G HA3 0.348 4.308 3.960 -0.000 0.000 0.250 85 G C 0.205 175.124 174.900 0.032 0.000 1.269 85 G CA -0.145 44.958 45.100 0.005 0.000 0.919 85 G HN 2.364 nan 8.290 nan 0.000 0.574 86 A N -1.147 121.710 122.820 0.062 0.000 2.566 86 A HA 0.656 4.976 4.320 -0.000 0.000 0.292 86 A C -0.744 176.905 177.584 0.109 0.000 1.112 86 A CA 0.616 52.723 52.037 0.117 0.000 0.707 86 A CB 1.775 20.893 19.000 0.198 0.000 1.302 86 A HN 1.212 nan 8.150 nan 0.000 0.409 87 D N 1.289 121.769 120.400 0.133 0.000 2.342 87 D HA 0.157 4.797 4.640 -0.000 0.000 0.260 87 D C 0.777 177.146 176.300 0.115 0.000 1.278 87 D CA -0.260 53.804 54.000 0.107 0.000 0.910 87 D CB 0.342 41.205 40.800 0.106 0.000 1.079 87 D HN 0.276 nan 8.370 nan 0.000 0.496 88 I N 3.852 124.469 120.570 0.078 0.000 2.617 88 I HA -0.123 4.047 4.170 -0.000 0.000 0.256 88 I C 2.063 178.206 176.117 0.042 0.000 1.167 88 I CA 0.600 61.938 61.300 0.064 0.000 1.469 88 I CB -0.485 37.541 38.000 0.043 0.000 1.098 88 I HN 0.394 nan 8.210 nan 0.000 0.436 89 K N 0.938 121.361 120.400 0.039 0.000 2.209 89 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 89 K C 1.711 178.325 176.600 0.024 0.000 1.048 89 K CA 1.060 57.362 56.287 0.025 0.000 0.940 89 K CB -0.037 32.477 32.500 0.024 0.000 0.729 89 K HN 0.401 nan 8.250 nan 0.000 0.451 90 E N -0.173 120.059 120.200 0.054 0.000 2.418 90 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 90 E C 1.544 178.143 176.600 -0.003 0.000 1.026 90 E CA 0.713 57.155 56.400 0.070 0.000 0.862 90 E CB 0.169 29.963 29.700 0.156 0.000 0.799 90 E HN 0.346 nan 8.360 nan 0.000 0.518 91 M N -1.035 118.537 119.600 -0.046 0.000 2.538 91 M HA 0.193 4.673 4.480 -0.000 0.000 0.259 91 M C 2.245 178.468 176.300 -0.129 0.000 1.217 91 M CA 0.149 55.338 55.300 -0.185 0.000 1.131 91 M CB 0.402 32.922 32.600 -0.133 0.000 1.382 91 M HN 0.043 nan 8.290 nan 0.000 0.520 92 A N 1.065 123.849 122.820 -0.059 0.000 1.917 92 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 92 A C 1.438 178.992 177.584 -0.049 0.000 1.182 92 A CA 2.035 54.048 52.037 -0.040 0.000 0.633 92 A CB -0.536 18.454 19.000 -0.018 0.000 0.819 92 A HN 0.430 nan 8.150 nan 0.000 0.448 93 D N -0.744 119.622 120.400 -0.056 0.000 2.340 93 D HA 0.223 4.863 4.640 -0.000 0.000 0.217 93 D C 0.107 176.367 176.300 -0.067 0.000 1.081 93 D CA -0.078 53.893 54.000 -0.048 0.000 0.842 93 D CB 0.008 40.787 40.800 -0.034 0.000 0.934 93 D HN 0.375 nan 8.370 nan 0.000 0.511 94 L N 1.621 122.777 121.223 -0.112 0.000 2.453 94 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 94 L C 1.297 178.120 176.870 -0.079 0.000 1.182 94 L CA 0.058 54.814 54.840 -0.139 0.000 0.858 94 L CB 0.584 42.476 42.059 -0.278 0.000 1.120 94 L HN -0.028 nan 8.230 nan 0.000 0.474 95 T N -1.211 113.312 114.554 -0.052 0.000 2.881 95 T HA 0.173 4.523 4.350 -0.000 0.000 0.278 95 T C 0.845 175.562 174.700 0.029 0.000 0.982 95 T CA -0.602 61.502 62.100 0.007 0.000 0.989 95 T CB 0.987 69.867 68.868 0.020 0.000 1.058 95 T HN 0.451 nan 8.240 nan 0.000 0.529 96 F N 1.682 121.618 119.950 -0.023 0.000 2.091 96 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 96 F C 2.527 178.357 175.800 0.051 0.000 1.103 96 F CA 2.003 60.003 58.000 0.000 0.000 1.228 96 F CB -1.117 37.870 39.000 -0.021 0.000 0.984 96 F HN 0.736 nan 8.300 nan 0.000 0.477 97 A N 0.249 122.959 122.820 -0.183 0.000 1.917 97 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 97 A C 2.043 179.534 177.584 -0.155 0.000 1.182 97 A CA 2.108 54.021 52.037 -0.207 0.000 0.633 97 A CB -1.187 17.803 19.000 -0.016 0.000 0.819 97 A HN 0.515 nan 8.150 nan 0.000 0.448 98 D N 0.003 120.338 120.400 -0.108 0.000 2.092 98 D HA -0.112 4.528 4.640 -0.000 0.000 0.193 98 D C 2.265 178.500 176.300 -0.108 0.000 0.994 98 D CA 1.805 55.750 54.000 -0.091 0.000 0.828 98 D CB -0.518 40.227 40.800 -0.092 0.000 0.963 98 D HN 0.442 nan 8.370 nan 0.000 0.450 99 A N 0.165 122.893 122.820 -0.153 0.000 1.898 99 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 99 A C 2.100 179.647 177.584 -0.061 0.000 1.181 99 A CA 0.896 52.866 52.037 -0.112 0.000 0.620 99 A CB -0.879 18.049 19.000 -0.120 0.000 0.819 99 A HN 0.248 nan 8.150 nan 0.000 0.442 100 F N 1.306 121.020 119.950 -0.393 0.000 2.146 100 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 100 F C 2.382 178.064 175.800 -0.197 0.000 1.096 100 F CA 2.142 59.919 58.000 -0.371 0.000 1.275 100 F CB -0.545 37.972 39.000 -0.805 0.000 1.008 100 F HN 0.188 nan 8.300 nan 0.000 0.480 101 T N 0.404 114.843 114.554 -0.192 0.000 2.777 101 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 101 T C 2.185 176.780 174.700 -0.176 0.000 1.040 101 T CA 1.304 63.285 62.100 -0.200 0.000 1.141 101 T CB -0.737 68.085 68.868 -0.076 0.000 0.868 101 T HN 0.326 nan 8.240 nan 0.000 0.444 102 A N 0.971 123.733 122.820 -0.097 0.000 2.067 102 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 102 A C 1.061 178.605 177.584 -0.067 0.000 1.158 102 A CA 0.926 52.936 52.037 -0.045 0.000 0.661 102 A CB -0.526 18.517 19.000 0.072 0.000 0.801 102 A HN 0.449 nan 8.150 nan 0.000 0.452 103 D N -2.170 118.168 120.400 -0.103 0.000 2.735 103 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 103 D C -0.397 175.924 176.300 0.035 0.000 1.175 103 D CA 0.308 54.272 54.000 -0.062 0.000 0.683 103 D CB -1.812 38.922 40.800 -0.110 0.000 1.008 103 D HN 0.338 nan 8.370 nan 0.000 0.416 104 F N 1.220 121.113 119.950 -0.094 0.000 2.612 104 F HA 0.115 4.642 4.527 -0.000 0.000 0.389 104 F C 1.110 176.894 175.800 -0.026 0.000 1.055 104 F CA 0.736 58.636 58.000 -0.167 0.000 1.232 104 F CB -0.033 38.800 39.000 -0.279 0.000 1.044 104 F HN 0.203 nan 8.300 nan 0.000 0.560 105 F N 1.354 121.141 119.950 -0.272 0.000 2.517 105 F HA -0.348 4.179 4.527 -0.000 0.000 0.434 105 F C 1.642 177.482 175.800 0.067 0.000 0.564 105 F CA 0.470 58.459 58.000 -0.018 0.000 1.414 105 F CB -2.108 36.999 39.000 0.178 0.000 2.009 105 F HN 0.500 nan 8.300 nan 0.000 0.274 106 A N -0.451 122.466 122.820 0.162 0.000 1.978 106 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 106 A C 2.081 179.705 177.584 0.067 0.000 1.170 106 A CA 2.474 54.576 52.037 0.109 0.000 0.636 106 A CB -0.884 18.140 19.000 0.040 0.000 0.810 106 A HN 0.484 nan 8.150 nan 0.000 0.448 107 T N -1.500 113.041 114.554 -0.022 0.000 2.881 107 T HA -0.198 4.152 4.350 -0.000 0.000 0.270 107 T C 1.326 175.967 174.700 -0.097 0.000 1.068 107 T CA 1.260 63.294 62.100 -0.110 0.000 1.131 107 T CB -0.413 68.317 68.868 -0.229 0.000 0.871 107 T HN 0.737 nan 8.240 nan 0.000 0.479 108 W N 1.270 122.566 121.300 -0.007 0.000 2.364 108 W HA -0.011 4.649 4.660 0.000 0.000 0.281 108 W C 2.561 179.066 176.519 -0.024 0.000 1.219 108 W CA 0.360 57.690 57.345 -0.025 0.000 1.220 108 W CB -0.562 28.867 29.460 -0.052 0.000 1.127 108 W HN 0.297 nan 8.180 nan 0.000 0.556 109 G N 0.522 109.439 108.800 0.194 0.000 2.485 109 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.221 109 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.221 109 G C 1.386 176.332 174.900 0.076 0.000 1.115 109 G CA 0.978 46.145 45.100 0.110 0.000 0.751 109 G HN 0.258 nan 8.290 nan 0.000 0.567 110 K N -0.670 119.762 120.400 0.054 0.000 2.147 110 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 110 K C 2.275 178.905 176.600 0.050 0.000 1.049 110 K CA 0.804 57.107 56.287 0.027 0.000 0.936 110 K CB -0.204 32.285 32.500 -0.019 0.000 0.722 110 K HN 0.294 nan 8.250 nan 0.000 0.446 111 L N 1.021 122.306 121.223 0.104 0.000 2.027 111 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 111 L C 2.147 179.065 176.870 0.079 0.000 1.074 111 L CA 1.774 56.685 54.840 0.118 0.000 0.745 111 L CB -0.793 41.402 42.059 0.227 0.000 0.898 111 L HN 0.104 nan 8.230 nan 0.000 0.433 112 A N -0.700 122.164 122.820 0.073 0.000 2.070 112 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 112 A C 2.296 179.899 177.584 0.032 0.000 1.159 112 A CA 1.403 53.463 52.037 0.039 0.000 0.656 112 A CB -0.934 18.082 19.000 0.026 0.000 0.800 112 A HN 0.547 nan 8.150 nan 0.000 0.453 113 A N -0.611 122.230 122.820 0.035 0.000 2.167 113 A HA 0.361 4.681 4.320 -0.000 0.000 0.214 113 A C 0.912 178.511 177.584 0.024 0.000 1.151 113 A CA 0.206 52.259 52.037 0.027 0.000 0.735 113 A CB -0.470 18.544 19.000 0.024 0.000 0.802 113 A HN 0.240 nan 8.150 nan 0.000 0.467 114 V N 1.073 121.003 119.914 0.027 0.000 2.599 114 V HA -0.033 4.087 4.120 -0.000 0.000 0.300 114 V C 1.417 177.522 176.094 0.019 0.000 1.034 114 V CA 0.420 62.733 62.300 0.022 0.000 1.115 114 V CB 0.489 32.327 31.823 0.025 0.000 0.934 114 V HN 0.573 nan 8.190 nan 0.000 0.485 115 R N 1.864 122.373 120.500 0.016 0.000 2.140 115 R HA 0.050 4.390 4.340 -0.000 0.000 0.213 115 R C 0.778 177.084 176.300 0.010 0.000 1.059 115 R CA 0.320 56.429 56.100 0.015 0.000 1.000 115 R CB -0.065 30.244 30.300 0.015 0.000 0.910 115 R HN 0.674 nan 8.270 nan 0.000 0.455 116 T N 3.437 117.994 114.554 0.006 0.000 2.930 116 T HA 0.120 4.470 4.350 -0.000 0.000 0.306 116 T C -2.415 172.288 174.700 0.005 0.000 1.045 116 T CA -1.075 61.024 62.100 -0.000 0.000 1.134 116 T CB 1.113 69.977 68.868 -0.006 0.000 0.961 116 T HN -0.102 nan 8.240 nan 0.000 0.545 117 P HA 0.108 nan 4.420 nan 0.000 0.262 117 P C -0.256 177.051 177.300 0.012 0.000 1.182 117 P CA -0.052 63.053 63.100 0.008 0.000 0.761 117 P CB 0.206 31.909 31.700 0.005 0.000 0.795 118 T N 0.894 115.458 114.554 0.017 0.000 2.856 118 T HA 0.744 5.094 4.350 -0.000 0.000 0.283 118 T C -0.373 174.341 174.700 0.024 0.000 1.008 118 T CA -0.729 61.386 62.100 0.025 0.000 0.997 118 T CB 0.642 69.530 68.868 0.033 0.000 0.992 118 T HN 0.011 nan 8.240 nan 0.000 0.454 119 I N 2.254 122.843 120.570 0.032 0.000 2.418 119 I HA 0.575 4.745 4.170 -0.000 0.000 0.287 119 I C 0.254 176.401 176.117 0.051 0.000 1.008 119 I CA -0.883 60.434 61.300 0.029 0.000 1.104 119 I CB 1.739 39.754 38.000 0.025 0.000 1.264 119 I HN 0.964 nan 8.210 nan 0.000 0.438 120 A N 5.132 127.970 122.820 0.031 0.000 2.309 120 A HA 0.812 5.132 4.320 -0.000 0.000 0.290 120 A C 0.145 177.720 177.584 -0.015 0.000 1.206 120 A CA -0.405 51.655 52.037 0.039 0.000 0.850 120 A CB 0.323 19.277 19.000 -0.077 0.000 1.118 120 A HN 0.792 nan 8.150 nan 0.000 0.523 121 A N 3.269 126.132 122.820 0.071 0.000 2.322 121 A HA 0.570 4.890 4.320 -0.000 0.000 0.327 121 A C -0.487 177.116 177.584 0.032 0.000 1.394 121 A CA -0.356 51.705 52.037 0.040 0.000 0.921 121 A CB 0.194 19.239 19.000 0.075 0.000 1.153 121 A HN 0.869 nan 8.150 nan 0.000 0.523 122 V N 2.663 122.501 119.914 -0.127 0.000 2.328 122 V HA 0.631 4.751 4.120 -0.000 0.000 0.278 122 V C 0.497 176.517 176.094 -0.123 0.000 1.021 122 V CA -0.146 61.999 62.300 -0.258 0.000 0.838 122 V CB 0.932 32.465 31.823 -0.483 0.000 0.999 122 V HN 1.030 nan 8.190 nan 0.000 0.447 123 A N 3.915 126.716 122.820 -0.032 0.000 2.340 123 A HA 0.953 5.273 4.320 -0.000 0.000 0.331 123 A C 0.760 178.276 177.584 -0.115 0.000 1.140 123 A CA 0.213 52.206 52.037 -0.072 0.000 0.801 123 A CB 1.198 20.182 19.000 -0.026 0.000 1.234 123 A HN 1.814 nan 8.150 nan 0.000 0.469 124 G N 0.271 108.944 108.800 -0.212 0.000 2.574 124 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.286 124 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.286 124 G C -0.238 174.452 174.900 -0.348 0.000 1.212 124 G CA 0.602 45.494 45.100 -0.347 0.000 0.979 124 G HN 1.183 nan 8.290 nan 0.000 0.557 125 Y N 1.406 121.651 120.300 -0.092 0.000 2.465 125 Y HA 0.464 5.014 4.550 -0.000 0.000 0.331 125 Y C 1.031 176.885 175.900 -0.076 0.000 1.102 125 Y CA 0.260 58.300 58.100 -0.101 0.000 1.358 125 Y CB 1.072 39.505 38.460 -0.046 0.000 1.213 125 Y HN 1.028 nan 8.280 nan 0.000 0.525 126 A N 6.190 129.003 122.820 -0.012 0.000 2.763 126 A HA 0.654 4.974 4.320 -0.000 0.000 0.325 126 A C -1.093 176.528 177.584 0.062 0.000 1.209 126 A CA -0.543 51.517 52.037 0.038 0.000 0.764 126 A CB -0.221 18.666 19.000 -0.187 0.000 1.120 126 A HN 0.746 nan 8.150 nan 0.000 0.463 127 L N 1.546 122.819 121.223 0.083 0.000 2.362 127 L HA 0.728 5.068 4.340 -0.000 0.000 0.271 127 L C 1.300 178.185 176.870 0.025 0.000 1.002 127 L CA -0.088 54.783 54.840 0.051 0.000 0.818 127 L CB 1.809 43.878 42.059 0.017 0.000 1.298 127 L HN 0.963 nan 8.230 nan 0.000 0.420 128 G N 2.143 110.952 108.800 0.014 0.000 2.629 128 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.313 128 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.313 128 G C 0.942 175.805 174.900 -0.061 0.000 1.217 128 G CA 0.540 45.632 45.100 -0.014 0.000 0.994 128 G HN 0.980 nan 8.290 nan 0.000 0.549 129 G N 0.437 109.176 108.800 -0.101 0.000 2.475 129 G HA2 0.150 4.110 3.960 -0.000 0.000 0.220 129 G HA3 0.150 4.110 3.960 -0.000 0.000 0.220 129 G C 1.859 176.636 174.900 -0.205 0.000 1.125 129 G CA 2.076 47.036 45.100 -0.232 0.000 0.755 129 G HN 1.762 nan 8.290 nan 0.000 0.565 130 G N -0.256 108.507 108.800 -0.062 0.000 2.408 130 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 130 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 130 G C 1.920 176.915 174.900 0.159 0.000 1.150 130 G CA 1.231 46.374 45.100 0.072 0.000 0.776 130 G HN 0.480 nan 8.290 nan 0.000 0.542 131 C N 0.528 119.879 119.300 0.084 0.000 2.429 131 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 131 C C 2.814 177.804 174.990 0.001 0.000 1.262 131 C CA 1.529 60.610 59.018 0.106 0.000 1.733 131 C CB -0.835 26.972 27.740 0.110 0.000 2.010 131 C HN 0.619 nan 8.230 nan 0.000 0.483 132 E N -0.023 120.121 120.200 -0.093 0.000 2.106 132 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 132 E C 1.931 178.400 176.600 -0.219 0.000 0.984 132 E CA 1.251 57.541 56.400 -0.183 0.000 0.806 132 E CB -0.309 29.228 29.700 -0.272 0.000 0.750 132 E HN 0.603 nan 8.360 nan 0.000 0.458 133 L N 1.037 122.117 121.223 -0.239 0.000 2.046 133 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 133 L C 2.197 179.077 176.870 0.018 0.000 1.077 133 L CA 2.026 56.739 54.840 -0.213 0.000 0.747 133 L CB -0.619 41.306 42.059 -0.223 0.000 0.896 133 L HN 0.039 nan 8.230 nan 0.000 0.432 134 A N -0.593 122.282 122.820 0.091 0.000 1.902 134 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 134 A C 2.280 179.817 177.584 -0.078 0.000 1.181 134 A CA 2.207 54.209 52.037 -0.058 0.000 0.623 134 A CB -0.609 18.252 19.000 -0.232 0.000 0.818 134 A HN 0.557 nan 8.150 nan 0.000 0.443 135 M N -1.314 118.230 119.600 -0.094 0.000 2.374 135 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 135 M C 2.122 178.350 176.300 -0.120 0.000 1.067 135 M CA 1.054 56.277 55.300 -0.128 0.000 1.103 135 M CB -0.340 32.171 32.600 -0.149 0.000 1.402 135 M HN 0.419 nan 8.290 nan 0.000 0.444 136 M N -0.705 118.836 119.600 -0.099 0.000 2.296 136 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 136 M C 0.901 177.179 176.300 -0.037 0.000 1.064 136 M CA 0.372 55.628 55.300 -0.074 0.000 1.109 136 M CB -0.351 32.213 32.600 -0.060 0.000 1.396 136 M HN 0.274 nan 8.290 nan 0.000 0.430 137 C N 1.052 120.338 119.300 -0.023 0.000 2.563 137 C HA 0.033 4.493 4.460 -0.000 0.000 0.358 137 C C 1.726 176.704 174.990 -0.020 0.000 1.336 137 C CA -0.960 58.057 59.018 -0.002 0.000 2.454 137 C CB 0.450 28.201 27.740 0.019 0.000 2.448 137 C HN 0.495 nan 8.230 nan 0.000 0.670 138 D N 0.049 120.446 120.400 -0.004 0.000 2.120 138 D HA 0.009 4.649 4.640 -0.000 0.000 0.202 138 D C 0.331 176.626 176.300 -0.009 0.000 0.972 138 D CA 1.365 55.364 54.000 -0.002 0.000 0.837 138 D CB -0.009 40.797 40.800 0.011 0.000 0.989 138 D HN 0.289 nan 8.370 nan 0.000 0.469 139 V N 1.461 121.370 119.914 -0.008 0.000 2.581 139 V HA 0.379 4.499 4.120 -0.000 0.000 0.303 139 V C -0.182 175.896 176.094 -0.027 0.000 1.041 139 V CA -0.729 61.562 62.300 -0.014 0.000 0.907 139 V CB 2.630 34.452 31.823 -0.003 0.000 0.994 139 V HN 0.038 nan 8.190 nan 0.000 0.442 140 L N 5.805 127.003 121.223 -0.041 0.000 2.377 140 L HA 0.613 4.953 4.340 -0.000 0.000 0.270 140 L C -1.072 175.775 176.870 -0.038 0.000 0.991 140 L CA -0.313 54.492 54.840 -0.058 0.000 0.851 140 L CB 1.101 43.103 42.059 -0.094 0.000 1.218 140 L HN 0.574 nan 8.230 nan 0.000 0.420 141 I N 4.662 125.216 120.570 -0.027 0.000 2.321 141 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 141 I C 0.285 176.397 176.117 -0.009 0.000 0.998 141 I CA -0.196 61.097 61.300 -0.011 0.000 1.227 141 I CB 1.734 39.732 38.000 -0.003 0.000 1.368 141 I HN 0.614 nan 8.210 nan 0.000 0.466 142 A N 5.303 128.133 122.820 0.016 0.000 2.317 142 A HA 0.852 5.172 4.320 -0.000 0.000 0.327 142 A C 0.081 177.668 177.584 0.005 0.000 1.178 142 A CA -0.553 51.504 52.037 0.033 0.000 0.817 142 A CB 1.089 20.175 19.000 0.143 0.000 1.189 142 A HN 0.783 nan 8.150 nan 0.000 0.489 143 A N 1.545 124.351 122.820 -0.024 0.000 2.366 143 A HA 0.420 4.740 4.320 -0.000 0.000 0.249 143 A C 0.907 178.473 177.584 -0.030 0.000 1.084 143 A CA 0.277 52.296 52.037 -0.029 0.000 0.794 143 A CB 0.040 19.013 19.000 -0.046 0.000 1.034 143 A HN 0.968 nan 8.150 nan 0.000 0.491 144 D N 0.131 120.517 120.400 -0.025 0.000 2.351 144 D HA -0.152 4.488 4.640 -0.000 0.000 0.216 144 D C 1.299 177.572 176.300 -0.046 0.000 0.968 144 D CA 1.656 55.643 54.000 -0.022 0.000 0.899 144 D CB -0.838 39.952 40.800 -0.017 0.000 0.907 144 D HN 0.536 nan 8.370 nan 0.000 0.514 145 T N -3.376 111.133 114.554 -0.076 0.000 3.100 145 T HA 0.372 4.722 4.350 -0.000 0.000 0.253 145 T C 1.062 175.652 174.700 -0.183 0.000 1.118 145 T CA -0.062 61.965 62.100 -0.120 0.000 1.058 145 T CB -0.365 68.424 68.868 -0.132 0.000 0.953 145 T HN 0.297 nan 8.240 nan 0.000 0.515 146 A N 1.280 123.990 122.820 -0.183 0.000 2.546 146 A HA 0.535 4.854 4.320 -0.000 0.000 0.243 146 A C 0.527 177.894 177.584 -0.361 0.000 1.063 146 A CA 0.006 51.835 52.037 -0.347 0.000 0.757 146 A CB -0.438 18.349 19.000 -0.354 0.000 0.991 146 A HN 0.853 nan 8.150 nan 0.000 0.503 147 K N 2.728 122.845 120.400 -0.471 0.000 2.502 147 K HA 0.651 4.971 4.320 -0.000 0.000 0.254 147 K C -1.087 175.304 176.600 -0.348 0.000 0.947 147 K CA -0.485 55.649 56.287 -0.255 0.000 0.834 147 K CB 0.842 33.292 32.500 -0.084 0.000 1.112 147 K HN 0.575 nan 8.250 nan 0.000 0.427 148 F N 0.793 120.749 119.950 0.011 0.000 2.425 148 F HA 0.820 5.347 4.527 -0.000 0.000 0.331 148 F C 1.150 176.957 175.800 0.012 0.000 1.085 148 F CA -0.471 57.529 58.000 -0.000 0.000 1.028 148 F CB 2.849 41.827 39.000 -0.038 0.000 1.177 148 F HN 0.768 nan 8.300 nan 0.000 0.487 149 G N 1.149 110.062 108.800 0.188 0.000 2.601 149 G HA2 0.473 4.433 3.960 -0.000 0.000 0.291 149 G HA3 0.473 4.433 3.960 -0.000 0.000 0.291 149 G C -2.034 172.907 174.900 0.068 0.000 1.456 149 G CA -0.766 44.397 45.100 0.104 0.000 0.804 149 G HN 0.314 nan 8.290 nan 0.000 0.499 150 Q N 0.758 120.581 119.800 0.040 0.000 3.064 150 Q HA 0.252 4.592 4.340 -0.000 0.000 0.258 150 Q C -2.164 173.846 176.000 0.017 0.000 0.972 150 Q CA -1.433 54.382 55.803 0.019 0.000 0.761 150 Q CB 2.673 31.416 28.738 0.008 0.000 1.281 150 Q HN 0.491 nan 8.270 nan 0.000 0.455 151 P HA 0.065 nan 4.420 nan 0.000 0.255 151 P C 0.427 177.735 177.300 0.014 0.000 1.248 151 P CA 0.229 63.336 63.100 0.012 0.000 0.807 151 P CB 0.696 32.398 31.700 0.003 0.000 1.150 152 E N -0.022 120.191 120.200 0.020 0.000 2.511 152 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 152 E C 1.760 178.378 176.600 0.029 0.000 1.066 152 E CA -0.037 56.381 56.400 0.029 0.000 0.871 152 E CB -0.522 29.206 29.700 0.048 0.000 0.863 152 E HN 0.379 nan 8.360 nan 0.000 0.520 153 I N 1.235 121.819 120.570 0.023 0.000 2.315 153 I HA -0.321 3.849 4.170 -0.000 0.000 0.251 153 I C 1.724 177.850 176.117 0.015 0.000 1.125 153 I CA 1.321 62.633 61.300 0.019 0.000 1.392 153 I CB 0.132 38.141 38.000 0.015 0.000 1.065 153 I HN -0.019 nan 8.210 nan 0.000 0.424 154 K N -0.003 120.405 120.400 0.013 0.000 2.280 154 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 154 K C 1.218 177.824 176.600 0.010 0.000 1.047 154 K CA 0.907 57.199 56.287 0.009 0.000 0.942 154 K CB 0.016 32.519 32.500 0.005 0.000 0.739 154 K HN 0.248 nan 8.250 nan 0.000 0.457 155 L N -0.476 120.756 121.223 0.015 0.000 2.653 155 L HA 0.208 4.548 4.340 -0.000 0.000 0.231 155 L C 0.912 177.792 176.870 0.018 0.000 1.153 155 L CA 0.481 55.331 54.840 0.017 0.000 0.933 155 L CB 0.364 42.437 42.059 0.024 0.000 1.175 155 L HN 0.332 nan 8.230 nan 0.000 0.473 156 G N -0.272 108.538 108.800 0.017 0.000 2.136 156 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 156 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 156 G C 0.210 175.124 174.900 0.022 0.000 0.989 156 G CA 0.328 45.438 45.100 0.016 0.000 0.682 156 G HN 0.394 nan 8.290 nan 0.000 0.522 157 V N -2.438 117.495 119.914 0.032 0.000 3.158 157 V HA 0.934 5.054 4.120 -0.000 0.000 0.311 157 V C 0.508 176.631 176.094 0.048 0.000 1.181 157 V CA -0.829 61.498 62.300 0.046 0.000 1.054 157 V CB 1.914 33.775 31.823 0.064 0.000 1.085 157 V HN 1.087 nan 8.190 nan 0.000 0.446 158 L N -1.678 119.580 121.223 0.058 0.000 2.347 158 L HA 0.897 5.237 4.340 -0.000 0.000 0.268 158 L C -2.479 174.430 176.870 0.065 0.000 1.019 158 L CA -2.077 52.794 54.840 0.051 0.000 0.806 158 L CB 0.298 42.384 42.059 0.045 0.000 1.339 158 L HN 0.410 nan 8.230 nan 0.000 0.463 159 P HA 0.183 nan 4.420 nan 0.000 0.266 159 P C 0.124 177.464 177.300 0.068 0.000 1.195 159 P CA 0.086 63.206 63.100 0.032 0.000 0.768 159 P CB 0.856 32.554 31.700 -0.004 0.000 0.838 160 G N 0.937 109.785 108.800 0.080 0.000 3.342 160 G HA2 0.116 4.076 3.960 -0.000 0.000 0.252 160 G HA3 0.116 4.076 3.960 -0.000 0.000 0.252 160 G C 0.504 175.439 174.900 0.057 0.000 1.011 160 G CA -0.034 45.180 45.100 0.189 0.000 0.869 160 G HN 0.395 nan 8.290 nan 0.000 0.514 161 M N 0.774 120.269 119.600 -0.174 0.000 2.685 161 M HA 0.331 4.811 4.480 -0.000 0.000 0.355 161 M C 1.331 177.519 176.300 -0.186 0.000 1.197 161 M CA 0.494 55.615 55.300 -0.298 0.000 0.947 161 M CB 1.324 33.536 32.600 -0.647 0.000 1.346 161 M HN 0.255 nan 8.290 nan 0.000 0.516 162 G N -0.504 108.239 108.800 -0.095 0.000 2.176 162 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 162 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 162 G C 0.822 175.668 174.900 -0.090 0.000 0.986 162 G CA 0.024 45.076 45.100 -0.079 0.000 0.643 162 G HN 0.549 nan 8.290 nan 0.000 0.522 163 G N 1.258 110.002 108.800 -0.093 0.000 2.440 163 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.218 163 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.218 163 G C 2.159 177.022 174.900 -0.062 0.000 1.154 163 G CA 2.376 47.427 45.100 -0.082 0.000 0.767 163 G HN 1.696 nan 8.290 nan 0.000 0.552 164 S N -0.423 115.253 115.700 -0.040 0.000 2.442 164 S HA -0.064 4.405 4.470 -0.000 0.000 0.236 164 S C 2.119 176.696 174.600 -0.037 0.000 1.007 164 S CA 1.489 59.673 58.200 -0.028 0.000 0.965 164 S CB -0.089 63.106 63.200 -0.007 0.000 0.773 164 S HN 0.360 nan 8.310 nan 0.000 0.504 165 Q N 1.123 120.891 119.800 -0.052 0.000 2.200 165 Q HA 0.259 4.599 4.340 -0.000 0.000 0.197 165 Q C 2.413 178.347 176.000 -0.111 0.000 0.953 165 Q CA 0.817 56.581 55.803 -0.065 0.000 0.851 165 Q CB -0.344 28.358 28.738 -0.060 0.000 0.938 165 Q HN 0.597 nan 8.270 nan 0.000 0.488 166 R N 0.172 120.588 120.500 -0.140 0.000 2.093 166 R HA 0.022 4.362 4.340 -0.000 0.000 0.224 166 R C 2.291 178.491 176.300 -0.166 0.000 1.101 166 R CA 0.413 56.394 56.100 -0.199 0.000 0.979 166 R CB -0.267 29.910 30.300 -0.206 0.000 0.877 166 R HN 0.075 nan 8.270 nan 0.000 0.441 167 L N 0.931 122.079 121.223 -0.126 0.000 2.017 167 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 167 L C 1.950 178.767 176.870 -0.089 0.000 1.073 167 L CA 1.957 56.730 54.840 -0.111 0.000 0.745 167 L CB -0.640 41.369 42.059 -0.084 0.000 0.894 167 L HN 0.086 nan 8.230 nan 0.000 0.432 168 T N -0.661 113.851 114.554 -0.069 0.000 2.746 168 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 168 T C 2.004 176.682 174.700 -0.037 0.000 1.039 168 T CA 1.651 63.724 62.100 -0.045 0.000 1.142 168 T CB -0.255 68.594 68.868 -0.031 0.000 0.866 168 T HN 0.326 nan 8.240 nan 0.000 0.444 169 R N 0.709 121.178 120.500 -0.052 0.000 2.115 169 R HA 0.096 4.436 4.340 -0.000 0.000 0.230 169 R C 2.719 179.016 176.300 -0.005 0.000 1.111 169 R CA 1.097 57.190 56.100 -0.012 0.000 0.976 169 R CB -0.312 29.945 30.300 -0.072 0.000 0.870 169 R HN 0.376 nan 8.270 nan 0.000 0.445 170 A N 1.285 124.064 122.820 -0.069 0.000 1.855 170 A HA -0.050 4.270 4.320 -0.000 0.000 0.213 170 A C 2.003 179.553 177.584 -0.056 0.000 1.195 170 A CA 1.169 53.164 52.037 -0.069 0.000 0.610 170 A CB -0.204 18.718 19.000 -0.131 0.000 0.837 170 A HN 0.421 nan 8.150 nan 0.000 0.444 171 I N -4.728 115.803 120.570 -0.065 0.000 4.082 171 I HA 0.543 4.713 4.170 -0.000 0.000 0.337 171 I C 0.769 176.865 176.117 -0.036 0.000 1.352 171 I CA 0.234 61.499 61.300 -0.058 0.000 1.097 171 I CB 0.053 38.006 38.000 -0.078 0.000 1.048 171 I HN 0.486 nan 8.210 nan 0.000 0.393 172 G N 2.435 111.220 108.800 -0.026 0.000 2.730 172 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.686 172 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.686 172 G C 0.126 175.016 174.900 -0.016 0.000 1.343 172 G CA 0.103 45.194 45.100 -0.015 0.000 0.826 172 G HN 0.367 nan 8.290 nan 0.000 0.582 173 K N 0.261 120.655 120.400 -0.010 0.000 2.026 173 K HA 0.065 4.385 4.320 -0.000 0.000 0.208 173 K C 3.008 179.602 176.600 -0.010 0.000 1.048 173 K CA 2.280 58.561 56.287 -0.009 0.000 0.929 173 K CB -0.401 32.096 32.500 -0.005 0.000 0.713 173 K HN 1.063 nan 8.250 nan 0.000 0.439 174 A N 1.508 124.322 122.820 -0.009 0.000 1.883 174 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 174 A C 1.954 179.533 177.584 -0.009 0.000 1.186 174 A CA 1.869 53.901 52.037 -0.007 0.000 0.624 174 A CB -0.389 18.607 19.000 -0.007 0.000 0.822 174 A HN 0.312 nan 8.150 nan 0.000 0.444 175 K N -0.740 119.652 120.400 -0.013 0.000 2.116 175 K HA 0.099 4.418 4.320 -0.000 0.000 0.203 175 K C 2.340 178.930 176.600 -0.016 0.000 1.052 175 K CA 0.810 57.088 56.287 -0.015 0.000 0.952 175 K CB -0.244 32.243 32.500 -0.021 0.000 0.729 175 K HN 0.430 nan 8.250 nan 0.000 0.446 176 A N 1.537 124.344 122.820 -0.021 0.000 1.902 176 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 176 A C 2.140 179.717 177.584 -0.013 0.000 1.181 176 A CA 1.373 53.397 52.037 -0.022 0.000 0.623 176 A CB -0.343 18.641 19.000 -0.028 0.000 0.818 176 A HN 0.120 nan 8.150 nan 0.000 0.443 177 M N -0.361 119.234 119.600 -0.009 0.000 2.117 177 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 177 M C 1.864 178.163 176.300 -0.002 0.000 1.065 177 M CA 1.886 57.183 55.300 -0.004 0.000 1.114 177 M CB -1.339 31.259 32.600 -0.003 0.000 1.361 177 M HN 0.532 nan 8.290 nan 0.000 0.408 178 D N 0.574 120.973 120.400 -0.002 0.000 2.092 178 D HA -0.150 4.489 4.640 -0.000 0.000 0.193 178 D C 1.971 178.274 176.300 0.005 0.000 0.994 178 D CA 1.381 55.382 54.000 0.002 0.000 0.828 178 D CB -0.050 40.750 40.800 0.001 0.000 0.963 178 D HN 0.132 nan 8.370 nan 0.000 0.450 179 L N 0.407 121.633 121.223 0.004 0.000 2.017 179 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 179 L C 2.582 179.457 176.870 0.009 0.000 1.073 179 L CA 1.191 56.037 54.840 0.010 0.000 0.745 179 L CB -0.563 41.502 42.059 0.010 0.000 0.894 179 L HN 0.184 nan 8.230 nan 0.000 0.432 180 I N -1.476 119.097 120.570 0.004 0.000 2.439 180 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 180 I C 2.078 178.199 176.117 0.007 0.000 1.139 180 I CA 0.938 62.241 61.300 0.005 0.000 1.438 180 I CB -0.093 37.907 38.000 0.000 0.000 1.085 180 I HN 0.189 nan 8.210 nan 0.000 0.427 181 L N -0.204 121.023 121.223 0.006 0.000 2.270 181 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 181 L C 2.472 179.346 176.870 0.007 0.000 1.104 181 L CA 1.395 56.238 54.840 0.006 0.000 0.804 181 L CB -0.531 41.531 42.059 0.004 0.000 0.937 181 L HN 0.369 nan 8.230 nan 0.000 0.450 182 T N -4.905 109.653 114.554 0.008 0.000 3.015 182 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 182 T C 1.530 176.236 174.700 0.011 0.000 1.057 182 T CA 0.553 62.658 62.100 0.009 0.000 1.066 182 T CB 0.677 69.550 68.868 0.009 0.000 0.959 182 T HN 0.336 nan 8.240 nan 0.000 0.488 183 G N 2.828 111.635 108.800 0.013 0.000 2.155 183 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 183 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 183 G C 0.182 175.094 174.900 0.020 0.000 0.983 183 G CA 0.325 45.434 45.100 0.015 0.000 0.676 183 G HN 1.076 nan 8.290 nan 0.000 0.528 184 R N 0.061 120.574 120.500 0.022 0.000 2.738 184 R HA 0.538 4.878 4.340 -0.000 0.000 0.268 184 R C 0.661 176.986 176.300 0.041 0.000 1.062 184 R CA 0.330 56.446 56.100 0.028 0.000 1.158 184 R CB 0.187 30.502 30.300 0.024 0.000 1.046 184 R HN 0.422 nan 8.270 nan 0.000 0.493 185 T N 0.023 114.607 114.554 0.050 0.000 2.922 185 T HA 0.389 4.739 4.350 -0.000 0.000 0.285 185 T C 0.120 174.866 174.700 0.077 0.000 1.005 185 T CA -1.037 61.107 62.100 0.073 0.000 1.061 185 T CB 1.148 70.064 68.868 0.079 0.000 1.007 185 T HN 0.707 nan 8.240 nan 0.000 0.502 186 M N 3.239 122.908 119.600 0.115 0.000 2.190 186 M HA 0.380 4.860 4.480 -0.000 0.000 0.312 186 M C -1.035 175.366 176.300 0.168 0.000 0.990 186 M CA -0.745 54.627 55.300 0.120 0.000 0.927 186 M CB 1.318 33.985 32.600 0.111 0.000 1.571 186 M HN 0.897 nan 8.290 nan 0.000 0.427 187 D N 4.122 124.587 120.400 0.108 0.000 2.414 187 D HA 0.322 4.962 4.640 -0.000 0.000 0.251 187 D C 0.939 177.327 176.300 0.147 0.000 1.252 187 D CA -0.021 54.036 54.000 0.095 0.000 0.999 187 D CB 0.612 41.437 40.800 0.042 0.000 1.093 187 D HN 0.648 nan 8.370 nan 0.000 0.515 188 A N 0.209 123.099 122.820 0.116 0.000 1.902 188 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 188 A C 2.200 179.831 177.584 0.079 0.000 1.181 188 A CA 2.461 54.585 52.037 0.145 0.000 0.623 188 A CB -1.368 17.679 19.000 0.079 0.000 0.818 188 A HN 0.709 nan 8.150 nan 0.000 0.443 189 A N -0.369 122.477 122.820 0.044 0.000 1.877 189 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 189 A C 2.060 179.651 177.584 0.012 0.000 1.186 189 A CA 1.861 53.911 52.037 0.021 0.000 0.620 189 A CB -0.571 18.438 19.000 0.014 0.000 0.822 189 A HN 0.675 nan 8.150 nan 0.000 0.443 190 E N -0.212 120.000 120.200 0.020 0.000 2.077 190 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 190 E C 2.145 178.732 176.600 -0.022 0.000 0.989 190 E CA 0.997 57.400 56.400 0.004 0.000 0.800 190 E CB -0.265 29.445 29.700 0.015 0.000 0.746 190 E HN 0.523 nan 8.360 nan 0.000 0.452 191 A N 1.428 124.235 122.820 -0.022 0.000 1.908 191 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 191 A C 2.150 179.661 177.584 -0.122 0.000 1.181 191 A CA 1.645 53.605 52.037 -0.129 0.000 0.627 191 A CB -0.546 18.314 19.000 -0.233 0.000 0.818 191 A HN 0.325 nan 8.150 nan 0.000 0.445 192 E N 0.572 120.737 120.200 -0.059 0.000 2.107 192 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 192 E C 2.155 178.729 176.600 -0.045 0.000 0.982 192 E CA 1.379 57.749 56.400 -0.050 0.000 0.809 192 E CB -0.187 29.501 29.700 -0.021 0.000 0.756 192 E HN 0.802 nan 8.360 nan 0.000 0.459 193 R N -0.502 119.978 120.500 -0.034 0.000 2.299 193 R HA 0.165 4.505 4.340 -0.000 0.000 0.197 193 R C 1.748 178.026 176.300 -0.035 0.000 0.971 193 R CA 0.931 57.014 56.100 -0.028 0.000 1.030 193 R CB 0.056 30.345 30.300 -0.018 0.000 0.932 193 R HN -0.117 nan 8.270 nan 0.000 0.477 194 S N -0.419 115.250 115.700 -0.051 0.000 2.502 194 S HA 0.259 4.729 4.470 -0.000 0.000 0.215 194 S C 1.134 175.694 174.600 -0.066 0.000 1.009 194 S CA 0.292 58.459 58.200 -0.055 0.000 0.908 194 S CB 1.209 64.371 63.200 -0.063 0.000 0.801 194 S HN 0.712 nan 8.310 nan 0.000 0.505 195 G N 0.912 109.664 108.800 -0.080 0.000 2.205 195 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.180 195 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.180 195 G C 0.582 175.412 174.900 -0.116 0.000 1.004 195 G CA 0.179 45.233 45.100 -0.076 0.000 0.670 195 G HN 0.342 nan 8.290 nan 0.000 0.496 196 L N 1.140 122.253 121.223 -0.183 0.000 2.179 196 L HA 0.554 4.894 4.340 -0.000 0.000 0.208 196 L C 1.379 178.080 176.870 -0.281 0.000 1.096 196 L CA 1.804 56.474 54.840 -0.282 0.000 0.779 196 L CB 0.352 42.134 42.059 -0.461 0.000 0.922 196 L HN 0.827 nan 8.230 nan 0.000 0.443 197 V N -4.612 115.172 119.914 -0.216 0.000 2.864 197 V HA 0.513 4.633 4.120 -0.000 0.000 0.314 197 V C 0.923 176.967 176.094 -0.082 0.000 1.073 197 V CA -0.105 62.104 62.300 -0.151 0.000 0.956 197 V CB 1.492 33.244 31.823 -0.118 0.000 1.023 197 V HN 0.061 nan 8.190 nan 0.000 0.435 198 S N 2.597 118.263 115.700 -0.057 0.000 2.357 198 S HA 0.219 4.689 4.470 -0.000 0.000 0.221 198 S C 0.628 175.214 174.600 -0.023 0.000 1.031 198 S CA 0.916 59.096 58.200 -0.034 0.000 0.982 198 S CB -0.244 62.942 63.200 -0.024 0.000 0.853 198 S HN 0.855 nan 8.310 nan 0.000 0.458 199 R N -0.260 120.229 120.500 -0.018 0.000 2.643 199 R HA 0.595 4.935 4.340 -0.000 0.000 0.269 199 R C -1.918 174.382 176.300 -0.001 0.000 1.037 199 R CA -0.520 55.575 56.100 -0.008 0.000 0.894 199 R CB 2.015 32.312 30.300 -0.004 0.000 1.238 199 R HN -0.055 nan 8.270 nan 0.000 0.459 200 V N 2.614 122.530 119.914 0.003 0.000 2.459 200 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 200 V C -0.044 176.053 176.094 0.004 0.000 1.029 200 V CA -0.652 61.653 62.300 0.009 0.000 0.874 200 V CB 1.633 33.464 31.823 0.013 0.000 0.985 200 V HN 0.616 nan 8.190 nan 0.000 0.438 201 V N 3.025 122.940 119.914 0.002 0.000 3.102 201 V HA 0.771 4.891 4.120 -0.000 0.000 0.312 201 V C -2.911 173.180 176.094 -0.004 0.000 1.135 201 V CA -3.053 59.247 62.300 -0.000 0.000 1.022 201 V CB 2.041 33.864 31.823 0.001 0.000 1.056 201 V HN 0.632 nan 8.190 nan 0.000 0.436 202 P HA 0.257 nan 4.420 nan 0.000 0.268 202 P C 0.798 178.091 177.300 -0.012 0.000 1.205 202 P CA 0.674 63.769 63.100 -0.009 0.000 0.771 202 P CB 0.986 32.682 31.700 -0.006 0.000 0.858 203 A N 3.308 126.117 122.820 -0.019 0.000 1.927 203 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 203 A C 1.650 179.225 177.584 -0.015 0.000 1.185 203 A CA 2.137 54.161 52.037 -0.023 0.000 0.639 203 A CB -1.331 17.648 19.000 -0.034 0.000 0.820 203 A HN 0.488 nan 8.150 nan 0.000 0.451 204 D N 0.005 120.398 120.400 -0.011 0.000 2.263 204 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 204 D C 0.605 176.903 176.300 -0.002 0.000 0.971 204 D CA 1.185 55.181 54.000 -0.006 0.000 0.867 204 D CB -0.213 40.584 40.800 -0.005 0.000 0.929 204 D HN 0.469 nan 8.370 nan 0.000 0.492 205 D N -0.474 119.925 120.400 -0.002 0.000 2.369 205 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 205 D C 1.955 178.258 176.300 0.004 0.000 1.077 205 D CA -0.243 53.758 54.000 0.002 0.000 0.842 205 D CB 0.260 41.061 40.800 0.002 0.000 0.947 205 D HN 0.091 nan 8.370 nan 0.000 0.509 206 L N 0.814 122.038 121.223 0.002 0.000 1.971 206 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 206 L C 1.918 178.796 176.870 0.013 0.000 1.072 206 L CA 1.780 56.623 54.840 0.005 0.000 0.758 206 L CB -0.703 41.358 42.059 0.003 0.000 0.889 206 L HN 0.003 nan 8.230 nan 0.000 0.433 207 L N -1.401 119.831 121.223 0.015 0.000 2.093 207 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 207 L C 2.340 179.220 176.870 0.017 0.000 1.085 207 L CA 1.607 56.459 54.840 0.020 0.000 0.755 207 L CB -0.997 41.074 42.059 0.020 0.000 0.904 207 L HN 0.318 nan 8.230 nan 0.000 0.435 208 T N -0.875 113.688 114.554 0.014 0.000 2.708 208 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 208 T C 1.800 176.508 174.700 0.014 0.000 1.037 208 T CA 1.195 63.303 62.100 0.013 0.000 1.146 208 T CB -0.103 68.771 68.868 0.011 0.000 0.865 208 T HN 0.288 nan 8.240 nan 0.000 0.435 209 E N 1.111 121.318 120.200 0.013 0.000 2.072 209 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 209 E C 2.595 179.204 176.600 0.015 0.000 0.985 209 E CA 1.070 57.478 56.400 0.012 0.000 0.801 209 E CB -0.473 29.233 29.700 0.009 0.000 0.750 209 E HN 0.499 nan 8.360 nan 0.000 0.452 210 A N 1.589 124.419 122.820 0.017 0.000 1.877 210 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 210 A C 2.209 179.806 177.584 0.022 0.000 1.186 210 A CA 1.490 53.539 52.037 0.020 0.000 0.620 210 A CB -0.472 18.544 19.000 0.027 0.000 0.822 210 A HN 0.104 nan 8.150 nan 0.000 0.443 211 R N -0.583 119.930 120.500 0.022 0.000 2.081 211 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 211 R C 2.482 178.795 176.300 0.021 0.000 1.131 211 R CA 1.201 57.314 56.100 0.021 0.000 0.960 211 R CB -0.465 29.847 30.300 0.020 0.000 0.856 211 R HN 0.531 nan 8.270 nan 0.000 0.436 212 A N 0.300 123.132 122.820 0.020 0.000 1.877 212 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 212 A C 2.169 179.767 177.584 0.024 0.000 1.186 212 A CA 2.020 54.070 52.037 0.022 0.000 0.620 212 A CB -0.848 18.163 19.000 0.019 0.000 0.822 212 A HN 0.285 nan 8.150 nan 0.000 0.443 213 T N 0.282 114.849 114.554 0.021 0.000 2.746 213 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 213 T C 2.225 176.938 174.700 0.023 0.000 1.039 213 T CA 1.547 63.660 62.100 0.021 0.000 1.142 213 T CB -0.469 68.409 68.868 0.017 0.000 0.866 213 T HN 0.597 nan 8.240 nan 0.000 0.444 214 A N 1.346 124.179 122.820 0.022 0.000 1.933 214 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 214 A C 2.548 180.147 177.584 0.024 0.000 1.175 214 A CA 2.070 54.120 52.037 0.021 0.000 0.628 214 A CB -1.256 17.756 19.000 0.021 0.000 0.814 214 A HN 0.472 nan 8.150 nan 0.000 0.444 215 T N -0.224 114.346 114.554 0.028 0.000 2.708 215 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 215 T C 2.045 176.772 174.700 0.046 0.000 1.037 215 T CA 1.962 64.083 62.100 0.034 0.000 1.146 215 T CB -0.627 68.261 68.868 0.033 0.000 0.865 215 T HN 0.557 nan 8.240 nan 0.000 0.435 216 T N 2.207 116.788 114.554 0.044 0.000 2.665 216 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 216 T C 1.972 176.707 174.700 0.058 0.000 1.035 216 T CA 1.203 63.336 62.100 0.054 0.000 1.151 216 T CB -0.475 68.420 68.868 0.044 0.000 0.862 216 T HN 0.328 nan 8.240 nan 0.000 0.438 217 I N 1.626 122.221 120.570 0.041 0.000 2.315 217 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 217 I C 2.759 178.896 176.117 0.034 0.000 1.117 217 I CA 1.320 62.639 61.300 0.032 0.000 1.404 217 I CB -0.429 37.582 38.000 0.018 0.000 1.071 217 I HN 0.318 nan 8.210 nan 0.000 0.419 218 S N 0.206 115.925 115.700 0.032 0.000 2.447 218 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 218 S C 1.750 176.390 174.600 0.067 0.000 1.006 218 S CA 0.823 59.034 58.200 0.017 0.000 0.957 218 S CB -0.357 62.846 63.200 0.005 0.000 0.773 218 S HN 0.535 nan 8.310 nan 0.000 0.507 219 Q N 0.065 119.939 119.800 0.122 0.000 2.360 219 Q HA 0.281 4.621 4.340 -0.000 0.000 0.202 219 Q C 0.012 176.206 176.000 0.324 0.000 0.915 219 Q CA -0.097 55.840 55.803 0.223 0.000 0.943 219 Q CB 0.064 28.902 28.738 0.168 0.000 1.064 219 Q HN 0.516 nan 8.270 nan 0.000 0.511 220 M N 0.277 119.993 119.600 0.193 0.000 2.198 220 M HA 0.071 4.551 4.480 -0.000 0.000 0.315 220 M C 0.628 176.898 176.300 -0.049 0.000 1.134 220 M CA -0.021 55.317 55.300 0.064 0.000 1.171 220 M CB 0.410 32.995 32.600 -0.026 0.000 1.413 220 M HN -0.081 nan 8.290 nan 0.000 0.467 221 S N 0.864 116.175 115.700 -0.649 0.000 2.575 221 S HA 0.184 4.654 4.470 -0.000 0.000 0.295 221 S C 1.224 175.771 174.600 -0.087 0.000 1.267 221 S CA 0.165 58.070 58.200 -0.492 0.000 1.074 221 S CB 0.327 63.056 63.200 -0.785 0.000 0.829 221 S HN 0.657 nan 8.310 nan 0.000 0.497 222 A N 4.834 127.742 122.820 0.146 0.000 1.883 222 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 222 A C 2.497 180.071 177.584 -0.016 0.000 1.186 222 A CA 2.164 54.222 52.037 0.035 0.000 0.624 222 A CB -1.415 17.602 19.000 0.029 0.000 0.822 222 A HN 1.290 nan 8.150 nan 0.000 0.444 223 S N 0.036 115.721 115.700 -0.026 0.000 2.368 223 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 223 S C 2.125 176.681 174.600 -0.073 0.000 1.029 223 S CA 1.283 59.456 58.200 -0.044 0.000 0.988 223 S CB -0.700 62.473 63.200 -0.045 0.000 0.838 223 S HN 0.893 nan 8.310 nan 0.000 0.462 224 A N 2.314 125.059 122.820 -0.126 0.000 1.877 224 A HA 0.309 4.629 4.320 -0.000 0.000 0.216 224 A C 2.565 180.096 177.584 -0.088 0.000 1.186 224 A CA 1.801 53.755 52.037 -0.137 0.000 0.620 224 A CB -1.534 17.336 19.000 -0.217 0.000 0.822 224 A HN 0.878 nan 8.150 nan 0.000 0.443 225 A N -0.382 122.389 122.820 -0.082 0.000 1.933 225 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 225 A C 2.249 179.819 177.584 -0.023 0.000 1.175 225 A CA 1.515 53.525 52.037 -0.045 0.000 0.628 225 A CB -0.446 18.532 19.000 -0.037 0.000 0.814 225 A HN 0.545 nan 8.150 nan 0.000 0.444 226 R N -1.195 119.292 120.500 -0.021 0.000 2.075 226 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 226 R C 2.238 178.545 176.300 0.011 0.000 1.126 226 R CA 1.694 57.793 56.100 -0.003 0.000 0.963 226 R CB -0.342 29.957 30.300 -0.001 0.000 0.858 226 R HN 0.548 nan 8.270 nan 0.000 0.435 227 M N -0.286 119.315 119.600 0.002 0.000 2.175 227 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 227 M C 2.468 178.790 176.300 0.036 0.000 1.063 227 M CA 1.531 56.845 55.300 0.023 0.000 1.119 227 M CB -0.182 32.414 32.600 -0.007 0.000 1.377 227 M HN 0.224 nan 8.290 nan 0.000 0.415 228 A N 0.762 123.588 122.820 0.010 0.000 1.877 228 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 228 A C 2.113 179.709 177.584 0.021 0.000 1.186 228 A CA 2.074 54.119 52.037 0.013 0.000 0.620 228 A CB -0.685 18.312 19.000 -0.005 0.000 0.822 228 A HN 0.477 nan 8.150 nan 0.000 0.443 229 K N -0.054 120.357 120.400 0.018 0.000 2.032 229 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 229 K C 2.024 178.643 176.600 0.032 0.000 1.048 229 K CA 1.917 58.218 56.287 0.024 0.000 0.927 229 K CB -0.250 32.262 32.500 0.020 0.000 0.712 229 K HN 0.586 nan 8.250 nan 0.000 0.441 230 E N -0.156 120.069 120.200 0.042 0.000 2.085 230 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 230 E C 1.829 178.447 176.600 0.031 0.000 0.994 230 E CA 1.192 57.621 56.400 0.048 0.000 0.801 230 E CB -0.194 29.566 29.700 0.100 0.000 0.743 230 E HN 0.477 nan 8.360 nan 0.000 0.453 231 A N 0.399 123.264 122.820 0.076 0.000 1.877 231 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 231 A C 2.427 180.002 177.584 -0.014 0.000 1.186 231 A CA 1.604 53.682 52.037 0.069 0.000 0.620 231 A CB -0.784 18.272 19.000 0.092 0.000 0.822 231 A HN 0.234 nan 8.150 nan 0.000 0.443 232 V N 1.007 120.917 119.914 -0.006 0.000 2.343 232 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 232 V C 2.268 178.354 176.094 -0.014 0.000 1.051 232 V CA 2.139 64.425 62.300 -0.023 0.000 1.036 232 V CB -0.998 30.835 31.823 0.016 0.000 0.654 232 V HN 0.549 nan 8.190 nan 0.000 0.451 233 N N 0.256 118.980 118.700 0.040 0.000 2.272 233 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 233 N C 1.845 177.375 175.510 0.032 0.000 1.014 233 N CA 0.926 54.041 53.050 0.109 0.000 0.870 233 N CB -0.337 38.187 38.487 0.061 0.000 0.975 233 N HN 0.422 nan 8.380 nan 0.000 0.433 234 R N 0.696 121.128 120.500 -0.112 0.000 2.193 234 R HA 0.045 4.385 4.340 -0.000 0.000 0.229 234 R C 1.767 177.954 176.300 -0.187 0.000 1.110 234 R CA 0.657 56.638 56.100 -0.199 0.000 0.988 234 R CB -0.598 29.498 30.300 -0.339 0.000 0.871 234 R HN 0.183 nan 8.270 nan 0.000 0.458 235 A N 0.246 122.897 122.820 -0.281 0.000 2.121 235 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 235 A C 1.205 178.423 177.584 -0.609 0.000 1.154 235 A CA 0.908 52.663 52.037 -0.469 0.000 0.679 235 A CB -0.375 18.250 19.000 -0.625 0.000 0.795 235 A HN 0.198 nan 8.150 nan 0.000 0.458 236 F N -0.708 119.208 119.950 -0.057 0.000 2.695 236 F HA 0.227 4.754 4.527 -0.000 0.000 0.303 236 F C 1.508 177.280 175.800 -0.047 0.000 1.091 236 F CA 0.127 58.099 58.000 -0.047 0.000 1.300 236 F CB 0.524 39.497 39.000 -0.045 0.000 1.071 236 F HN 0.143 nan 8.300 nan 0.000 0.578 237 E N -0.274 119.955 120.200 0.047 0.000 2.539 237 E HA 0.208 4.558 4.350 -0.000 0.000 0.215 237 E C 0.478 177.070 176.600 -0.014 0.000 0.965 237 E CA 0.380 56.790 56.400 0.017 0.000 1.019 237 E CB 0.567 30.257 29.700 -0.016 0.000 1.059 237 E HN 0.317 nan 8.360 nan 0.000 0.496 238 S N -0.398 115.281 115.700 -0.034 0.000 2.661 238 S HA 0.372 4.842 4.470 -0.000 0.000 0.268 238 S C -0.145 174.433 174.600 -0.036 0.000 1.162 238 S CA -0.629 57.552 58.200 -0.030 0.000 0.817 238 S CB 1.283 64.461 63.200 -0.037 0.000 1.141 238 S HN 0.007 nan 8.310 nan 0.000 0.477 239 S N 0.374 116.060 115.700 -0.024 0.000 2.576 239 S HA 0.244 4.714 4.470 -0.000 0.000 0.272 239 S C 1.187 175.764 174.600 -0.038 0.000 1.352 239 S CA -0.231 57.954 58.200 -0.026 0.000 1.021 239 S CB 0.266 63.458 63.200 -0.014 0.000 0.887 239 S HN 1.294 nan 8.310 nan 0.000 0.542 240 L N 2.414 123.611 121.223 -0.043 0.000 2.043 240 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 240 L C 2.462 179.313 176.870 -0.031 0.000 1.075 240 L CA 2.186 56.996 54.840 -0.050 0.000 0.752 240 L CB -1.453 40.577 42.059 -0.049 0.000 0.891 240 L HN 0.866 nan 8.230 nan 0.000 0.432 241 S N -0.419 115.270 115.700 -0.019 0.000 2.365 241 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 241 S C 1.818 176.420 174.600 0.004 0.000 1.039 241 S CA 1.552 59.748 58.200 -0.008 0.000 1.033 241 S CB -0.347 62.852 63.200 -0.003 0.000 0.887 241 S HN 0.546 nan 8.310 nan 0.000 0.447 242 E N 0.604 120.807 120.200 0.006 0.000 2.107 242 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 242 E C 2.359 178.984 176.600 0.042 0.000 0.982 242 E CA 0.921 57.337 56.400 0.027 0.000 0.809 242 E CB -0.804 28.908 29.700 0.020 0.000 0.756 242 E HN 0.542 nan 8.360 nan 0.000 0.459 243 G N 1.345 110.146 108.800 0.001 0.000 2.422 243 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 243 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 243 G C 1.752 176.672 174.900 0.034 0.000 1.146 243 G CA 0.498 45.594 45.100 -0.005 0.000 0.769 243 G HN 0.164 nan 8.290 nan 0.000 0.547 244 L N -0.449 120.778 121.223 0.007 0.000 2.046 244 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 244 L C 2.675 179.553 176.870 0.013 0.000 1.077 244 L CA 0.486 55.324 54.840 -0.003 0.000 0.747 244 L CB -0.404 41.643 42.059 -0.019 0.000 0.896 244 L HN 0.230 nan 8.230 nan 0.000 0.432 245 L N -0.998 120.245 121.223 0.033 0.000 2.017 245 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 245 L C 2.453 179.348 176.870 0.041 0.000 1.073 245 L CA 1.776 56.635 54.840 0.031 0.000 0.745 245 L CB -0.760 41.324 42.059 0.042 0.000 0.894 245 L HN 0.147 nan 8.230 nan 0.000 0.432 246 Y N 0.446 120.731 120.300 -0.025 0.000 2.128 246 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 246 Y C 2.715 178.599 175.900 -0.026 0.000 1.154 246 Y CA 2.325 60.413 58.100 -0.019 0.000 1.149 246 Y CB -0.125 38.325 38.460 -0.017 0.000 0.976 246 Y HN 0.448 nan 8.280 nan 0.000 0.505 247 E N 0.141 120.446 120.200 0.175 0.000 2.085 247 E HA -0.311 4.038 4.350 -0.000 0.000 0.194 247 E C 2.453 179.047 176.600 -0.010 0.000 0.994 247 E CA 1.381 57.833 56.400 0.088 0.000 0.801 247 E CB -0.254 29.468 29.700 0.036 0.000 0.743 247 E HN 0.459 nan 8.360 nan 0.000 0.453 248 R N -0.025 120.433 120.500 -0.071 0.000 2.081 248 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 248 R C 2.506 178.604 176.300 -0.336 0.000 1.131 248 R CA 1.151 57.145 56.100 -0.178 0.000 0.960 248 R CB 0.017 30.207 30.300 -0.182 0.000 0.856 248 R HN 0.042 nan 8.270 nan 0.000 0.436 249 R N 0.362 120.722 120.500 -0.233 0.000 2.096 249 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 249 R C 2.194 178.407 176.300 -0.145 0.000 1.127 249 R CA 0.815 56.807 56.100 -0.181 0.000 0.968 249 R CB -0.789 29.409 30.300 -0.170 0.000 0.861 249 R HN 0.232 nan 8.270 nan 0.000 0.440 250 L N 0.303 121.417 121.223 -0.181 0.000 2.017 250 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 250 L C 2.172 179.032 176.870 -0.016 0.000 1.073 250 L CA 1.448 56.218 54.840 -0.116 0.000 0.745 250 L CB -0.848 41.164 42.059 -0.080 0.000 0.894 250 L HN 0.040 nan 8.230 nan 0.000 0.432 251 F N -0.047 119.827 119.950 -0.126 0.000 2.095 251 F HA -0.282 4.246 4.527 0.000 0.000 0.298 251 F C 2.515 178.383 175.800 0.114 0.000 1.104 251 F CA 2.109 60.073 58.000 -0.061 0.000 1.232 251 F CB -0.612 38.355 39.000 -0.055 0.000 0.987 251 F HN 0.323 nan 8.300 nan 0.000 0.475 252 H N -1.198 117.878 119.070 0.009 0.000 2.352 252 H HA -0.138 4.418 4.556 0.000 0.000 0.299 252 H C 2.390 177.709 175.328 -0.016 0.000 1.097 252 H CA 1.098 57.145 56.048 -0.002 0.000 1.311 252 H CB -0.250 29.541 29.762 0.048 0.000 1.377 252 H HN 0.238 nan 8.280 nan 0.000 0.504 253 S N 0.446 116.179 115.700 0.054 0.000 2.423 253 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 253 S C 2.372 176.912 174.600 -0.099 0.000 1.014 253 S CA 0.600 58.791 58.200 -0.015 0.000 0.965 253 S CB -0.118 63.059 63.200 -0.038 0.000 0.785 253 S HN 0.517 nan 8.310 nan 0.000 0.495 254 A N 0.612 123.291 122.820 -0.236 0.000 2.076 254 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 254 A C 1.373 178.661 177.584 -0.494 0.000 1.160 254 A CA 1.055 52.855 52.037 -0.394 0.000 0.653 254 A CB -0.699 17.981 19.000 -0.534 0.000 0.801 254 A HN 0.502 nan 8.150 nan 0.000 0.455 255 F N -0.901 118.950 119.950 -0.165 0.000 2.797 255 F HA 0.309 4.836 4.527 -0.000 0.000 0.302 255 F C 2.019 177.768 175.800 -0.085 0.000 1.130 255 F CA 0.321 58.240 58.000 -0.135 0.000 1.387 255 F CB 0.028 38.918 39.000 -0.183 0.000 1.107 255 F HN 0.215 nan 8.300 nan 0.000 0.577 256 A N -0.237 122.607 122.820 0.039 0.000 2.337 256 A HA 0.201 4.521 4.320 -0.000 0.000 0.227 256 A C 0.993 178.575 177.584 -0.003 0.000 1.259 256 A CA 0.408 52.456 52.037 0.019 0.000 0.870 256 A CB -0.988 18.017 19.000 0.007 0.000 0.927 256 A HN 0.204 nan 8.150 nan 0.000 0.497 257 T N -5.509 109.031 114.554 -0.024 0.000 2.912 257 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 257 T C 0.755 175.453 174.700 -0.004 0.000 1.030 257 T CA 0.328 62.411 62.100 -0.029 0.000 1.020 257 T CB 1.698 70.524 68.868 -0.070 0.000 1.056 257 T HN 0.279 nan 8.240 nan 0.000 0.480 258 E N 0.932 121.137 120.200 0.009 0.000 2.112 258 E HA -0.061 4.288 4.350 -0.000 0.000 0.190 258 E C 1.541 178.177 176.600 0.059 0.000 0.979 258 E CA 1.168 57.587 56.400 0.032 0.000 0.814 258 E CB -1.047 28.671 29.700 0.030 0.000 0.762 258 E HN 0.829 nan 8.360 nan 0.000 0.460 259 D N -0.098 120.336 120.400 0.057 0.000 2.221 259 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 259 D C 2.471 178.873 176.300 0.171 0.000 0.982 259 D CA 1.890 55.982 54.000 0.153 0.000 0.857 259 D CB -0.431 40.359 40.800 -0.017 0.000 0.934 259 D HN 0.616 nan 8.370 nan 0.000 0.475 260 Q N 0.600 120.425 119.800 0.041 0.000 2.050 260 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 260 Q C 2.244 178.316 176.000 0.120 0.000 0.980 260 Q CA 2.152 57.975 55.803 0.035 0.000 0.840 260 Q CB -1.186 27.507 28.738 -0.074 0.000 0.898 260 Q HN 0.352 nan 8.270 nan 0.000 0.424 261 S N 0.182 115.948 115.700 0.110 0.000 2.368 261 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 261 S C 2.089 176.748 174.600 0.098 0.000 1.030 261 S CA 1.890 60.152 58.200 0.104 0.000 0.999 261 S CB -0.236 63.010 63.200 0.078 0.000 0.844 261 S HN 0.708 nan 8.310 nan 0.000 0.459 262 E N 1.080 121.342 120.200 0.103 0.000 2.077 262 E HA 0.016 4.366 4.350 -0.000 0.000 0.193 262 E C 2.105 178.738 176.600 0.055 0.000 0.989 262 E CA 1.758 58.190 56.400 0.053 0.000 0.800 262 E CB -1.315 28.399 29.700 0.023 0.000 0.746 262 E HN 0.531 nan 8.360 nan 0.000 0.452 263 G N 0.287 109.224 108.800 0.227 0.000 2.440 263 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 263 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 263 G C 1.665 176.676 174.900 0.186 0.000 1.154 263 G CA 1.229 46.493 45.100 0.274 0.000 0.767 263 G HN 0.305 nan 8.290 nan 0.000 0.552 264 M N 0.559 120.261 119.600 0.169 0.000 2.200 264 M HA 0.154 4.634 4.480 -0.000 0.000 0.265 264 M C 2.981 179.391 176.300 0.182 0.000 1.066 264 M CA 1.112 56.523 55.300 0.185 0.000 1.127 264 M CB -0.047 32.648 32.600 0.158 0.000 1.379 264 M HN 0.298 nan 8.290 nan 0.000 0.420 265 A N 0.447 123.334 122.820 0.111 0.000 1.883 265 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 265 A C 2.351 179.965 177.584 0.051 0.000 1.186 265 A CA 2.051 54.127 52.037 0.066 0.000 0.624 265 A CB -1.134 17.884 19.000 0.029 0.000 0.822 265 A HN 0.485 nan 8.150 nan 0.000 0.444 266 A N -1.195 121.648 122.820 0.038 0.000 1.908 266 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 266 A C 2.078 179.703 177.584 0.068 0.000 1.181 266 A CA 1.777 53.821 52.037 0.011 0.000 0.627 266 A CB -0.766 18.203 19.000 -0.052 0.000 0.818 266 A HN 0.766 nan 8.150 nan 0.000 0.445 267 F N 0.605 120.557 119.950 0.004 0.000 2.102 267 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 267 F C 1.943 177.751 175.800 0.015 0.000 1.105 267 F CA 1.707 59.718 58.000 0.019 0.000 1.239 267 F CB -0.286 38.740 39.000 0.042 0.000 0.991 267 F HN 0.182 nan 8.300 nan 0.000 0.474 268 I N 0.343 120.878 120.570 -0.058 0.000 2.226 268 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 268 I C 1.787 177.804 176.117 -0.166 0.000 1.100 268 I CA 1.738 62.948 61.300 -0.150 0.000 1.374 268 I CB -0.510 37.496 38.000 0.011 0.000 1.057 268 I HN 0.198 nan 8.210 nan 0.000 0.413 269 E N 0.728 120.869 120.200 -0.098 0.000 2.502 269 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 269 E C -0.058 176.482 176.600 -0.099 0.000 1.062 269 E CA -0.036 56.315 56.400 -0.082 0.000 0.867 269 E CB 0.107 29.778 29.700 -0.048 0.000 0.888 269 E HN 0.264 nan 8.360 nan 0.000 0.510 270 K N 0.908 121.220 120.400 -0.148 0.000 3.148 270 K HA -0.256 4.064 4.320 -0.000 0.000 0.267 270 K C -0.281 176.280 176.600 -0.065 0.000 0.996 270 K CA 0.682 56.891 56.287 -0.130 0.000 0.737 270 K CB -1.445 30.975 32.500 -0.133 0.000 1.308 270 K HN 0.293 nan 8.250 nan 0.000 0.470 271 R N -1.443 119.028 120.500 -0.047 0.000 2.930 271 R HA 0.793 5.133 4.340 -0.000 0.000 0.257 271 R C -0.713 175.570 176.300 -0.028 0.000 1.107 271 R CA -0.715 55.364 56.100 -0.035 0.000 0.999 271 R CB 1.326 31.600 30.300 -0.043 0.000 1.209 271 R HN 0.042 nan 8.270 nan 0.000 0.486 272 A N 1.912 124.709 122.820 -0.037 0.000 2.401 272 A HA 0.411 4.731 4.320 -0.000 0.000 0.259 272 A C -1.985 175.521 177.584 -0.130 0.000 1.103 272 A CA -1.447 50.558 52.037 -0.052 0.000 0.789 272 A CB -0.276 18.702 19.000 -0.036 0.000 1.035 272 A HN 0.630 nan 8.150 nan 0.000 0.491 273 P HA 0.446 nan 4.420 nan 0.000 0.275 273 P C -0.614 176.360 177.300 -0.544 0.000 1.228 273 P CA 0.044 62.837 63.100 -0.512 0.000 0.786 273 P CB 0.915 32.033 31.700 -0.969 0.000 0.927 274 Q N 2.667 122.169 119.800 -0.498 0.000 2.644 274 Q HA 0.409 4.749 4.340 -0.000 0.000 0.245 274 Q C -0.633 175.172 176.000 -0.325 0.000 1.064 274 Q CA -0.695 54.921 55.803 -0.313 0.000 0.860 274 Q CB -0.539 28.102 28.738 -0.160 0.000 1.145 274 Q HN 0.358 nan 8.270 nan 0.000 0.515 275 F N 0.780 120.630 119.950 -0.166 0.000 2.459 275 F HA 0.287 4.814 4.527 -0.000 0.000 0.346 275 F C 1.920 177.421 175.800 -0.500 0.000 1.128 275 F CA 0.742 58.555 58.000 -0.313 0.000 1.268 275 F CB 1.690 40.464 39.000 -0.376 0.000 1.161 275 F HN 0.465 nan 8.300 nan 0.000 0.583 276 T N -1.819 112.637 114.554 -0.163 0.000 3.040 276 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 276 T C 0.058 174.714 174.700 -0.074 0.000 1.058 276 T CA 0.112 62.135 62.100 -0.129 0.000 0.988 276 T CB -0.519 68.342 68.868 -0.012 0.000 0.993 276 T HN 0.617 nan 8.240 nan 0.000 0.519 277 H N 0.000 119.126 119.070 0.093 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 277 H CA 0.000 56.064 56.048 0.027 0.000 1.023 277 H CB 0.000 29.781 29.762 0.032 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496