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_C 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 PQFTHR 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 0.000 174.520 174.700 -0.300 0.000 1.109 23 T CA 0.000 61.961 62.100 -0.232 0.000 1.349 23 T CB 0.000 68.786 68.868 -0.137 0.000 0.612 24 Y N 1.221 121.511 120.300 -0.017 0.000 2.354 24 Y HA 0.569 5.120 4.550 0.002 0.000 0.322 24 Y C 1.792 177.682 175.900 -0.017 0.000 1.253 24 Y CA -0.780 57.308 58.100 -0.020 0.000 1.272 24 Y CB 1.167 39.613 38.460 -0.023 0.000 1.255 24 Y HN 0.557 nan 8.280 nan 0.000 0.500 25 E N -0.159 120.133 120.200 0.153 0.000 2.140 25 E HA -0.083 4.268 4.350 0.002 0.000 0.191 25 E C 1.339 177.977 176.600 0.064 0.000 0.973 25 E CA 1.421 57.868 56.400 0.077 0.000 0.829 25 E CB 0.226 29.955 29.700 0.049 0.000 0.781 25 E HN 0.825 nan 8.360 nan 0.000 0.466 26 T N -1.388 113.202 114.554 0.061 0.000 3.023 26 T HA 0.237 4.588 4.350 0.002 0.000 0.253 26 T C 0.776 175.475 174.700 -0.003 0.000 1.038 26 T CA -0.409 61.704 62.100 0.022 0.000 0.962 26 T CB -0.203 68.671 68.868 0.009 0.000 1.018 26 T HN 0.124 nan 8.240 nan 0.000 0.521 27 I N -1.691 118.880 120.570 0.003 0.000 3.074 27 I HA 0.748 4.919 4.170 0.002 0.000 0.310 27 I C -1.697 174.432 176.117 0.021 0.000 1.153 27 I CA -2.108 59.168 61.300 -0.041 0.000 0.993 27 I CB 2.239 40.139 38.000 -0.167 0.000 1.237 27 I HN -0.134 nan 8.210 nan 0.000 0.443 28 L N 3.704 124.929 121.223 0.004 0.000 2.346 28 L HA 0.741 5.083 4.340 0.002 0.000 0.274 28 L C -0.872 176.014 176.870 0.027 0.000 1.007 28 L CA -1.071 53.795 54.840 0.043 0.000 0.818 28 L CB 2.094 44.171 42.059 0.029 0.000 1.284 28 L HN 0.390 nan 8.230 nan 0.000 0.424 29 V N 1.957 121.914 119.914 0.073 0.000 2.588 29 V HA 0.483 4.604 4.120 0.002 0.000 0.304 29 V C -0.645 175.483 176.094 0.056 0.000 1.042 29 V CA -0.607 61.727 62.300 0.057 0.000 0.877 29 V CB 2.029 33.913 31.823 0.102 0.000 0.996 29 V HN 0.743 nan 8.190 nan 0.000 0.425 30 E N 3.104 123.326 120.200 0.037 0.000 2.317 30 E HA 0.715 5.067 4.350 0.002 0.000 0.270 30 E C -1.057 175.559 176.600 0.027 0.000 0.885 30 E CA -0.902 55.517 56.400 0.031 0.000 0.760 30 E CB 2.818 32.533 29.700 0.025 0.000 1.227 30 E HN 0.534 nan 8.360 nan 0.000 0.434 31 R N 1.351 121.866 120.500 0.025 0.000 2.561 31 R HA 0.461 4.802 4.340 0.002 0.000 0.297 31 R C -1.535 174.777 176.300 0.019 0.000 0.969 31 R CA -0.783 55.330 56.100 0.021 0.000 0.879 31 R CB 1.592 31.905 30.300 0.021 0.000 1.178 31 R HN 0.438 nan 8.270 nan 0.000 0.445 32 D N 2.137 122.547 120.400 0.018 0.000 2.855 32 D HA 0.159 4.801 4.640 0.002 0.000 0.241 32 D C -0.150 176.160 176.300 0.018 0.000 1.277 32 D CA -0.044 53.967 54.000 0.018 0.000 0.918 32 D CB 0.837 41.648 40.800 0.018 0.000 1.462 32 D HN 0.440 nan 8.370 nan 0.000 0.559 33 Q N 1.907 121.719 119.800 0.020 0.000 1.802 33 Q HA -0.316 4.026 4.340 0.002 0.000 0.387 33 Q C 0.213 176.223 176.000 0.017 0.000 0.822 33 Q CA 1.280 57.097 55.803 0.023 0.000 0.840 33 Q CB -0.947 27.807 28.738 0.027 0.000 3.553 33 Q HN 0.697 nan 8.270 nan 0.000 0.735 34 R N 0.447 120.956 120.500 0.016 0.000 2.515 34 R HA 0.370 4.711 4.340 0.002 0.000 0.294 34 R C -0.374 175.923 176.300 -0.005 0.000 1.021 34 R CA -0.089 56.010 56.100 -0.002 0.000 1.081 34 R CB 0.619 30.913 30.300 -0.011 0.000 1.263 34 R HN 0.072 nan 8.270 nan 0.000 0.557 35 V N 0.417 120.334 119.914 0.006 0.000 2.448 35 V HA 0.490 4.611 4.120 0.002 0.000 0.295 35 V C 0.434 176.534 176.094 0.010 0.000 1.025 35 V CA -0.944 61.361 62.300 0.008 0.000 0.859 35 V CB 1.697 33.529 31.823 0.014 0.000 0.988 35 V HN 0.271 nan 8.190 nan 0.000 0.431 36 G N 4.753 113.558 108.800 0.009 0.000 2.371 36 G HA2 0.758 4.720 3.960 0.002 0.000 0.326 36 G HA3 0.758 4.720 3.960 0.002 0.000 0.326 36 G C -0.873 174.036 174.900 0.015 0.000 1.127 36 G CA -0.503 44.604 45.100 0.013 0.000 0.885 36 G HN 0.614 nan 8.290 nan 0.000 0.477 37 I N 2.233 122.813 120.570 0.016 0.000 2.439 37 I HA 0.314 4.485 4.170 0.002 0.000 0.285 37 I C -0.597 175.524 176.117 0.006 0.000 1.021 37 I CA -0.558 60.752 61.300 0.017 0.000 1.091 37 I CB 2.131 40.144 38.000 0.021 0.000 1.242 37 I HN 0.204 nan 8.210 nan 0.000 0.439 38 I N 5.511 126.079 120.570 -0.002 0.000 2.321 38 I HA 0.282 4.454 4.170 0.002 0.000 0.291 38 I C -0.133 175.966 176.117 -0.029 0.000 0.998 38 I CA -0.089 61.191 61.300 -0.033 0.000 1.227 38 I CB 1.591 39.558 38.000 -0.054 0.000 1.368 38 I HN 0.499 nan 8.210 nan 0.000 0.466 39 T N 7.255 121.787 114.554 -0.037 0.000 2.772 39 T HA 0.457 4.808 4.350 0.002 0.000 0.288 39 T C 0.091 174.752 174.700 -0.065 0.000 0.994 39 T CA -0.563 61.514 62.100 -0.038 0.000 0.951 39 T CB 0.806 69.666 68.868 -0.012 0.000 0.933 39 T HN 0.280 nan 8.240 nan 0.000 0.447 40 L N 3.645 124.803 121.223 -0.108 0.000 2.490 40 L HA 0.278 4.619 4.340 0.002 0.000 0.274 40 L C 0.776 177.606 176.870 -0.068 0.000 1.201 40 L CA -0.144 54.628 54.840 -0.114 0.000 0.869 40 L CB 0.098 42.038 42.059 -0.198 0.000 1.123 40 L HN 0.604 nan 8.230 nan 0.000 0.484 41 N N 2.642 121.317 118.700 -0.042 0.000 2.687 41 N HA 0.193 4.935 4.740 0.002 0.000 0.275 41 N C -0.846 174.660 175.510 -0.007 0.000 1.789 41 N CA -0.361 52.679 53.050 -0.017 0.000 0.806 41 N CB 0.490 38.975 38.487 -0.003 0.000 1.256 41 N HN 0.440 nan 8.380 nan 0.000 0.500 42 R N 1.211 121.705 120.500 -0.010 0.000 2.868 42 R HA 0.286 4.628 4.340 0.002 0.000 0.289 42 R C -1.777 174.525 176.300 0.004 0.000 1.443 42 R CA -1.399 54.702 56.100 0.001 0.000 1.651 42 R CB 1.115 31.418 30.300 0.005 0.000 1.242 42 R HN 0.279 nan 8.270 nan 0.000 0.621 43 P HA -0.246 nan 4.420 nan 0.000 0.220 43 P C 1.176 178.484 177.300 0.013 0.000 1.148 43 P CA 1.179 64.285 63.100 0.010 0.000 0.803 43 P CB 0.330 32.036 31.700 0.010 0.000 0.782 44 Q N 0.494 120.301 119.800 0.012 0.000 2.364 44 Q HA -0.054 4.287 4.340 0.002 0.000 0.207 44 Q C 1.196 177.203 176.000 0.012 0.000 0.970 44 Q CA 1.879 57.689 55.803 0.012 0.000 0.888 44 Q CB -0.797 27.948 28.738 0.011 0.000 0.951 44 Q HN 0.220 nan 8.270 nan 0.000 0.469 45 A N 0.477 123.304 122.820 0.012 0.000 2.610 45 A HA 0.439 4.760 4.320 0.002 0.000 0.291 45 A C 0.449 178.039 177.584 0.010 0.000 1.116 45 A CA -0.479 51.564 52.037 0.010 0.000 0.963 45 A CB 0.114 19.123 19.000 0.014 0.000 1.220 45 A HN 0.312 nan 8.150 nan 0.000 0.530 46 L N -0.105 121.129 121.223 0.017 0.000 3.742 46 L HA -0.311 4.030 4.340 0.002 0.000 0.431 46 L C 0.086 176.967 176.870 0.019 0.000 1.220 46 L CA 0.476 55.335 54.840 0.032 0.000 0.863 46 L CB -1.707 40.379 42.059 0.046 0.000 1.751 46 L HN 0.680 nan 8.230 nan 0.000 0.922 47 N N -2.664 116.036 118.700 0.000 0.000 2.741 47 N HA -0.181 4.561 4.740 0.002 0.000 0.250 47 N C 0.613 176.111 175.510 -0.020 0.000 1.115 47 N CA 1.287 54.322 53.050 -0.026 0.000 0.724 47 N CB -0.778 37.667 38.487 -0.070 0.000 1.090 47 N HN 0.721 nan 8.380 nan 0.000 0.558 48 A N 0.295 123.118 122.820 0.005 0.000 2.565 48 A HA 0.270 4.591 4.320 0.002 0.000 0.237 48 A C 0.898 178.509 177.584 0.045 0.000 1.053 48 A CA 0.119 52.169 52.037 0.022 0.000 0.755 48 A CB 0.244 19.261 19.000 0.029 0.000 0.980 48 A HN 0.334 nan 8.150 nan 0.000 0.506 49 L N 2.894 124.160 121.223 0.071 0.000 2.380 49 L HA 0.304 4.645 4.340 0.002 0.000 0.273 49 L C 0.425 177.407 176.870 0.187 0.000 1.138 49 L CA -0.514 54.412 54.840 0.143 0.000 0.832 49 L CB 0.370 42.531 42.059 0.170 0.000 1.124 49 L HN 1.008 nan 8.230 nan 0.000 0.454 50 N N -0.159 118.651 118.700 0.182 0.000 3.102 50 N HA 0.271 5.013 4.740 0.002 0.000 0.299 50 N C 0.140 175.724 175.510 0.123 0.000 1.482 50 N CA -0.870 52.281 53.050 0.169 0.000 0.785 50 N CB 0.836 39.388 38.487 0.107 0.000 1.680 50 N HN 0.267 nan 8.380 nan 0.000 0.594 51 S N -0.717 115.015 115.700 0.053 0.000 2.383 51 S HA -0.213 4.258 4.470 0.002 0.000 0.229 51 S C 1.472 176.014 174.600 -0.097 0.000 1.030 51 S CA 1.462 59.621 58.200 -0.067 0.000 1.002 51 S CB -0.435 62.717 63.200 -0.079 0.000 0.829 51 S HN 0.701 nan 8.310 nan 0.000 0.467 52 Q N 0.747 120.521 119.800 -0.043 0.000 2.079 52 Q HA -0.097 4.244 4.340 0.002 0.000 0.200 52 Q C 2.039 177.996 176.000 -0.073 0.000 0.974 52 Q CA 1.368 57.142 55.803 -0.048 0.000 0.840 52 Q CB -0.142 28.591 28.738 -0.009 0.000 0.898 52 Q HN 0.376 nan 8.270 nan 0.000 0.430 53 V N 1.242 121.133 119.914 -0.038 0.000 2.332 53 V HA -0.333 3.789 4.120 0.002 0.000 0.248 53 V C 2.406 178.387 176.094 -0.189 0.000 1.055 53 V CA 2.124 64.401 62.300 -0.039 0.000 1.038 53 V CB -0.686 31.182 31.823 0.075 0.000 0.651 53 V HN 0.561 nan 8.190 nan 0.000 0.450 54 M N 0.334 119.729 119.600 -0.342 0.000 2.080 54 M HA -0.220 4.262 4.480 0.002 0.000 0.260 54 M C 2.165 178.013 176.300 -0.753 0.000 1.068 54 M CA 2.134 56.784 55.300 -1.083 0.000 1.109 54 M CB -0.383 31.568 32.600 -1.080 0.000 1.342 54 M HN 0.383 nan 8.290 nan 0.000 0.405 55 N N 0.524 118.972 118.700 -0.421 0.000 2.142 55 N HA -0.154 4.588 4.740 0.002 0.000 0.186 55 N C 1.533 176.920 175.510 -0.206 0.000 1.023 55 N CA 1.711 54.596 53.050 -0.276 0.000 0.852 55 N CB -0.373 38.012 38.487 -0.171 0.000 0.998 55 N HN 0.584 nan 8.380 nan 0.000 0.424 56 E N 0.358 120.447 120.200 -0.185 0.000 2.072 56 E HA -0.039 4.313 4.350 0.002 0.000 0.190 56 E C 2.065 178.454 176.600 -0.352 0.000 0.982 56 E CA 0.541 56.820 56.400 -0.200 0.000 0.803 56 E CB 0.090 29.701 29.700 -0.148 0.000 0.755 56 E HN 0.036 nan 8.360 nan 0.000 0.453 57 V N 1.808 121.548 119.914 -0.290 0.000 2.295 57 V HA -0.279 3.842 4.120 0.002 0.000 0.246 57 V C 2.782 178.771 176.094 -0.175 0.000 1.049 57 V CA 2.322 64.496 62.300 -0.210 0.000 1.024 57 V CB -1.025 30.775 31.823 -0.039 0.000 0.648 57 V HN 0.509 nan 8.190 nan 0.000 0.447 58 T N -2.758 111.659 114.554 -0.229 0.000 2.777 58 T HA -0.216 4.136 4.350 0.002 0.000 0.266 58 T C 2.063 176.700 174.700 -0.104 0.000 1.040 58 T CA 1.787 63.794 62.100 -0.154 0.000 1.141 58 T CB -0.520 68.218 68.868 -0.217 0.000 0.868 58 T HN 0.392 nan 8.240 nan 0.000 0.444 59 S N 1.495 117.130 115.700 -0.109 0.000 2.356 59 S HA 0.023 4.494 4.470 0.002 0.000 0.223 59 S C 2.478 177.076 174.600 -0.003 0.000 1.032 59 S CA 1.320 59.504 58.200 -0.027 0.000 1.005 59 S CB -0.984 62.245 63.200 0.048 0.000 0.867 59 S HN 0.741 nan 8.310 nan 0.000 0.449 60 A N 1.334 124.096 122.820 -0.097 0.000 1.902 60 A HA 0.210 4.532 4.320 0.002 0.000 0.217 60 A C 2.470 180.030 177.584 -0.040 0.000 1.181 60 A CA 1.872 53.857 52.037 -0.087 0.000 0.623 60 A CB -1.394 17.400 19.000 -0.344 0.000 0.818 60 A HN 0.761 nan 8.150 nan 0.000 0.443 61 A N -1.092 121.696 122.820 -0.054 0.000 1.902 61 A HA -0.079 4.243 4.320 0.002 0.000 0.217 61 A C 2.293 179.875 177.584 -0.004 0.000 1.181 61 A CA 2.268 54.294 52.037 -0.018 0.000 0.623 61 A CB -1.240 17.759 19.000 -0.002 0.000 0.818 61 A HN 0.422 nan 8.150 nan 0.000 0.443 62 T N -0.620 113.930 114.554 -0.007 0.000 2.788 62 T HA -0.137 4.214 4.350 0.002 0.000 0.268 62 T C 1.853 176.557 174.700 0.008 0.000 1.044 62 T CA 1.566 63.666 62.100 -0.000 0.000 1.139 62 T CB -0.171 68.693 68.868 -0.006 0.000 0.867 62 T HN 0.720 nan 8.240 nan 0.000 0.454 63 E N 0.626 120.837 120.200 0.018 0.000 2.051 63 E HA -0.079 4.273 4.350 0.002 0.000 0.192 63 E C 2.112 178.724 176.600 0.019 0.000 0.991 63 E CA 0.817 57.233 56.400 0.027 0.000 0.799 63 E CB -0.205 29.528 29.700 0.055 0.000 0.748 63 E HN 0.418 nan 8.360 nan 0.000 0.449 64 L N 0.817 122.050 121.223 0.017 0.000 2.083 64 L HA -0.186 4.155 4.340 0.002 0.000 0.209 64 L C 2.355 179.225 176.870 0.000 0.000 1.083 64 L CA 1.304 56.149 54.840 0.009 0.000 0.752 64 L CB -0.365 41.698 42.059 0.007 0.000 0.899 64 L HN 0.216 nan 8.230 nan 0.000 0.433 65 D N 0.065 120.466 120.400 0.001 0.000 2.144 65 D HA -0.193 4.449 4.640 0.002 0.000 0.199 65 D C 1.513 177.810 176.300 -0.004 0.000 0.984 65 D CA 1.115 55.113 54.000 -0.002 0.000 0.834 65 D CB 0.048 40.850 40.800 0.002 0.000 0.955 65 D HN 0.215 nan 8.370 nan 0.000 0.465 66 D N -0.121 120.279 120.400 0.000 0.000 2.340 66 D HA -0.027 4.614 4.640 0.002 0.000 0.220 66 D C -0.111 176.189 176.300 -0.001 0.000 1.039 66 D CA 0.218 54.219 54.000 0.001 0.000 0.866 66 D CB -0.110 40.693 40.800 0.005 0.000 0.913 66 D HN 0.224 nan 8.370 nan 0.000 0.523 67 D N 1.118 121.515 120.400 -0.004 0.000 2.313 67 D HA 0.064 4.705 4.640 0.002 0.000 0.239 67 D C -1.481 174.808 176.300 -0.018 0.000 1.142 67 D CA -2.028 51.969 54.000 -0.005 0.000 0.847 67 D CB 1.909 42.709 40.800 -0.001 0.000 1.082 67 D HN -0.047 nan 8.370 nan 0.000 0.480 68 P HA -0.039 nan 4.420 nan 0.000 0.230 68 P C 0.132 177.402 177.300 -0.050 0.000 1.158 68 P CA 0.530 63.613 63.100 -0.028 0.000 0.769 68 P CB 0.543 32.245 31.700 0.002 0.000 0.807 69 D N -0.459 119.923 120.400 -0.029 0.000 2.328 69 D HA 0.108 4.750 4.640 0.002 0.000 0.221 69 D C 0.456 176.732 176.300 -0.041 0.000 1.072 69 D CA 0.302 54.286 54.000 -0.027 0.000 0.850 69 D CB 0.503 41.303 40.800 0.001 0.000 0.922 69 D HN 0.189 nan 8.370 nan 0.000 0.516 70 I N 0.328 120.865 120.570 -0.056 0.000 2.406 70 I HA 0.255 4.427 4.170 0.002 0.000 0.290 70 I C 1.337 177.404 176.117 -0.084 0.000 0.999 70 I CA -0.430 60.840 61.300 -0.051 0.000 1.124 70 I CB 1.776 39.761 38.000 -0.025 0.000 1.289 70 I HN -0.156 nan 8.210 nan 0.000 0.441 71 G N 4.288 113.038 108.800 -0.083 0.000 3.228 71 G HA2 0.576 4.537 3.960 0.002 0.000 0.245 71 G HA3 0.576 4.537 3.960 0.002 0.000 0.245 71 G C 0.250 175.121 174.900 -0.048 0.000 1.051 71 G CA 0.304 45.346 45.100 -0.096 0.000 0.809 71 G HN 0.704 nan 8.290 nan 0.000 0.531 72 A N -0.069 122.735 122.820 -0.027 0.000 2.589 72 A HA 0.726 5.048 4.320 0.002 0.000 0.296 72 A C -1.778 175.806 177.584 -0.000 0.000 1.062 72 A CA -0.503 51.528 52.037 -0.009 0.000 0.686 72 A CB 1.079 20.078 19.000 -0.002 0.000 1.282 72 A HN 0.142 nan 8.150 nan 0.000 0.404 73 I N 2.242 122.817 120.570 0.008 0.000 2.447 73 I HA 0.415 4.587 4.170 0.002 0.000 0.287 73 I C -0.747 175.387 176.117 0.027 0.000 1.023 73 I CA -0.332 60.977 61.300 0.015 0.000 1.083 73 I CB 1.816 39.825 38.000 0.015 0.000 1.245 73 I HN 0.530 nan 8.210 nan 0.000 0.434 74 I N 6.707 127.296 120.570 0.032 0.000 2.385 74 I HA 0.443 4.614 4.170 0.002 0.000 0.294 74 I C -0.362 175.792 176.117 0.062 0.000 0.988 74 I CA -0.519 60.811 61.300 0.049 0.000 1.265 74 I CB 1.499 39.526 38.000 0.046 0.000 1.388 74 I HN 0.358 nan 8.210 nan 0.000 0.480 75 I N 4.900 125.534 120.570 0.106 0.000 2.433 75 I HA 0.458 4.629 4.170 0.002 0.000 0.292 75 I C -0.093 176.171 176.117 0.246 0.000 1.001 75 I CA -0.172 61.206 61.300 0.130 0.000 1.119 75 I CB 2.087 40.178 38.000 0.153 0.000 1.289 75 I HN 0.518 nan 8.210 nan 0.000 0.438 76 T N 2.996 117.632 114.554 0.136 0.000 2.792 76 T HA 0.716 5.068 4.350 0.002 0.000 0.303 76 T C -0.213 174.470 174.700 -0.028 0.000 1.310 76 T CA -0.228 61.991 62.100 0.200 0.000 1.007 76 T CB 1.913 70.873 68.868 0.153 0.000 1.335 76 T HN 0.774 nan 8.240 nan 0.000 0.504 77 G N 1.014 109.829 108.800 0.026 0.000 3.286 77 G HA2 0.657 4.618 3.960 0.002 0.000 0.166 77 G HA3 0.657 4.618 3.960 0.002 0.000 0.166 77 G C 0.027 174.934 174.900 0.012 0.000 1.155 77 G CA 0.204 45.267 45.100 -0.063 0.000 0.871 77 G HN 1.120 nan 8.290 nan 0.000 0.637 78 S N -1.166 114.544 115.700 0.016 0.000 2.745 78 S HA 0.597 5.069 4.470 0.002 0.000 0.292 78 S C 1.473 176.087 174.600 0.024 0.000 1.133 78 S CA 0.526 58.737 58.200 0.019 0.000 0.998 78 S CB 1.479 64.687 63.200 0.014 0.000 1.087 78 S HN 1.312 nan 8.310 nan 0.000 0.551 79 A N 0.474 123.300 122.820 0.009 0.000 2.067 79 A HA 0.156 4.478 4.320 0.002 0.000 0.219 79 A C 2.223 179.789 177.584 -0.030 0.000 1.158 79 A CA 1.730 53.762 52.037 -0.009 0.000 0.661 79 A CB -1.551 17.442 19.000 -0.011 0.000 0.801 79 A HN 1.156 nan 8.150 nan 0.000 0.452 80 K N -0.986 119.407 120.400 -0.012 0.000 2.186 80 K HA 0.614 4.935 4.320 0.002 0.000 0.202 80 K C 0.694 177.295 176.600 0.003 0.000 1.052 80 K CA 1.413 57.691 56.287 -0.015 0.000 0.965 80 K CB -0.504 32.017 32.500 0.035 0.000 0.746 80 K HN 1.548 nan 8.250 nan 0.000 0.457 81 A N -1.016 121.833 122.820 0.048 0.000 2.512 81 A HA 0.583 4.905 4.320 0.002 0.000 0.294 81 A C 0.086 177.734 177.584 0.107 0.000 1.054 81 A CA -0.558 51.545 52.037 0.109 0.000 0.756 81 A CB 0.296 19.401 19.000 0.175 0.000 1.293 81 A HN 0.309 nan 8.150 nan 0.000 0.395 82 F N 2.855 122.787 119.950 -0.029 0.000 2.031 82 F HA 0.347 4.875 4.527 0.001 0.000 0.295 82 F C 1.003 176.799 175.800 -0.007 0.000 1.133 82 F CA 2.138 60.121 58.000 -0.028 0.000 1.188 82 F CB 0.181 39.147 39.000 -0.056 0.000 0.974 82 F HN 1.098 nan 8.300 nan 0.000 0.473 83 A N -0.731 122.140 122.820 0.086 0.000 2.511 83 A HA 0.661 4.982 4.320 0.002 0.000 0.292 83 A C -1.070 176.557 177.584 0.071 0.000 1.045 83 A CA -0.170 51.860 52.037 -0.013 0.000 0.870 83 A CB 0.024 18.943 19.000 -0.135 0.000 1.361 83 A HN 0.677 nan 8.150 nan 0.000 0.396 84 A N 2.349 125.196 122.820 0.044 0.000 2.910 84 A HA 0.684 5.005 4.320 0.002 0.000 0.316 84 A C 1.267 178.841 177.584 -0.016 0.000 1.493 84 A CA 0.881 52.923 52.037 0.008 0.000 1.150 84 A CB -0.996 17.974 19.000 -0.049 0.000 1.159 84 A HN 2.914 nan 8.150 nan 0.000 0.526 85 G N 0.749 109.548 108.800 -0.001 0.000 2.525 85 G HA2 0.334 4.296 3.960 0.002 0.000 0.248 85 G HA3 0.334 4.296 3.960 0.002 0.000 0.248 85 G C 0.218 175.138 174.900 0.033 0.000 1.238 85 G CA -0.182 44.922 45.100 0.007 0.000 0.926 85 G HN 2.271 nan 8.290 nan 0.000 0.574 86 A N -0.986 121.873 122.820 0.064 0.000 2.527 86 A HA 0.676 4.997 4.320 0.002 0.000 0.293 86 A C -0.498 177.152 177.584 0.111 0.000 1.117 86 A CA 0.563 52.672 52.037 0.121 0.000 0.723 86 A CB 1.696 20.820 19.000 0.207 0.000 1.313 86 A HN 1.090 nan 8.150 nan 0.000 0.411 87 D N 1.479 121.960 120.400 0.134 0.000 2.344 87 D HA 0.128 4.769 4.640 0.002 0.000 0.253 87 D C 0.543 176.911 176.300 0.114 0.000 1.255 87 D CA -0.306 53.757 54.000 0.106 0.000 0.894 87 D CB 0.419 41.282 40.800 0.104 0.000 1.067 87 D HN 0.295 nan 8.370 nan 0.000 0.492 88 I N 4.114 124.730 120.570 0.077 0.000 2.500 88 I HA -0.156 4.015 4.170 0.002 0.000 0.252 88 I C 2.177 178.317 176.117 0.038 0.000 1.142 88 I CA 0.671 62.008 61.300 0.061 0.000 1.451 88 I CB -0.593 37.432 38.000 0.041 0.000 1.093 88 I HN 0.398 nan 8.210 nan 0.000 0.430 89 K N 0.943 121.364 120.400 0.035 0.000 2.152 89 K HA -0.194 4.127 4.320 0.002 0.000 0.206 89 K C 1.828 178.439 176.600 0.020 0.000 1.048 89 K CA 1.272 57.572 56.287 0.021 0.000 0.933 89 K CB -0.099 32.414 32.500 0.022 0.000 0.721 89 K HN 0.400 nan 8.250 nan 0.000 0.447 90 E N -0.109 120.121 120.200 0.049 0.000 2.268 90 E HA -0.105 4.247 4.350 0.002 0.000 0.195 90 E C 1.675 178.262 176.600 -0.021 0.000 0.995 90 E CA 0.874 57.311 56.400 0.062 0.000 0.836 90 E CB 0.127 29.921 29.700 0.158 0.000 0.763 90 E HN 0.344 nan 8.360 nan 0.000 0.491 91 M N -1.045 118.520 119.600 -0.059 0.000 2.571 91 M HA 0.173 4.655 4.480 0.002 0.000 0.259 91 M C 2.248 178.465 176.300 -0.137 0.000 1.205 91 M CA 0.157 55.337 55.300 -0.200 0.000 1.138 91 M CB 0.414 32.923 32.600 -0.151 0.000 1.329 91 M HN 0.043 nan 8.290 nan 0.000 0.503 92 A N 0.960 123.741 122.820 -0.065 0.000 1.917 92 A HA -0.192 4.130 4.320 0.002 0.000 0.219 92 A C 1.450 179.003 177.584 -0.052 0.000 1.182 92 A CA 2.005 54.015 52.037 -0.044 0.000 0.633 92 A CB -0.512 18.475 19.000 -0.021 0.000 0.819 92 A HN 0.405 nan 8.150 nan 0.000 0.448 93 D N -0.755 119.609 120.400 -0.060 0.000 2.340 93 D HA 0.225 4.867 4.640 0.002 0.000 0.217 93 D C 0.124 176.383 176.300 -0.069 0.000 1.081 93 D CA -0.058 53.912 54.000 -0.051 0.000 0.842 93 D CB 0.012 40.790 40.800 -0.037 0.000 0.934 93 D HN 0.372 nan 8.370 nan 0.000 0.511 94 L N 1.494 122.649 121.223 -0.113 0.000 2.426 94 L HA 0.118 4.460 4.340 0.002 0.000 0.271 94 L C 1.318 178.140 176.870 -0.081 0.000 1.169 94 L CA -0.029 54.727 54.840 -0.139 0.000 0.836 94 L CB 0.667 42.562 42.059 -0.272 0.000 1.112 94 L HN -0.030 nan 8.230 nan 0.000 0.465 95 T N -1.275 113.248 114.554 -0.052 0.000 2.881 95 T HA 0.161 4.513 4.350 0.002 0.000 0.278 95 T C 0.846 175.562 174.700 0.027 0.000 0.982 95 T CA -0.557 61.547 62.100 0.006 0.000 0.989 95 T CB 0.918 69.799 68.868 0.022 0.000 1.058 95 T HN 0.453 nan 8.240 nan 0.000 0.529 96 F N 1.606 121.541 119.950 -0.025 0.000 2.095 96 F HA -0.017 4.512 4.527 0.002 0.000 0.298 96 F C 2.536 178.366 175.800 0.050 0.000 1.104 96 F CA 1.931 59.931 58.000 -0.001 0.000 1.232 96 F CB -1.115 37.870 39.000 -0.025 0.000 0.987 96 F HN 0.733 nan 8.300 nan 0.000 0.475 97 A N 0.345 123.075 122.820 -0.150 0.000 1.892 97 A HA -0.250 4.071 4.320 0.002 0.000 0.218 97 A C 2.044 179.541 177.584 -0.146 0.000 1.188 97 A CA 2.149 54.078 52.037 -0.180 0.000 0.631 97 A CB -1.222 17.781 19.000 0.004 0.000 0.822 97 A HN 0.514 nan 8.150 nan 0.000 0.447 98 D N -0.032 120.306 120.400 -0.103 0.000 2.116 98 D HA -0.117 4.524 4.640 0.002 0.000 0.193 98 D C 2.249 178.482 176.300 -0.112 0.000 0.998 98 D CA 1.799 55.744 54.000 -0.091 0.000 0.836 98 D CB -0.499 40.244 40.800 -0.095 0.000 0.951 98 D HN 0.453 nan 8.370 nan 0.000 0.449 99 A N 0.199 122.922 122.820 -0.162 0.000 1.897 99 A HA -0.120 4.201 4.320 0.002 0.000 0.215 99 A C 2.112 179.649 177.584 -0.079 0.000 1.181 99 A CA 0.840 52.801 52.037 -0.126 0.000 0.620 99 A CB -0.917 18.003 19.000 -0.133 0.000 0.821 99 A HN 0.224 nan 8.150 nan 0.000 0.443 100 F N 1.465 121.162 119.950 -0.422 0.000 2.102 100 F HA -0.139 4.389 4.527 0.002 0.000 0.298 100 F C 2.461 178.137 175.800 -0.206 0.000 1.105 100 F CA 2.263 60.022 58.000 -0.402 0.000 1.239 100 F CB -0.664 37.820 39.000 -0.860 0.000 0.991 100 F HN 0.202 nan 8.300 nan 0.000 0.474 101 T N 0.423 114.868 114.554 -0.182 0.000 2.708 101 T HA -0.138 4.214 4.350 0.002 0.000 0.266 101 T C 2.150 176.750 174.700 -0.166 0.000 1.037 101 T CA 1.425 63.415 62.100 -0.183 0.000 1.146 101 T CB -0.808 68.020 68.868 -0.068 0.000 0.865 101 T HN 0.339 nan 8.240 nan 0.000 0.435 102 A N 0.910 123.675 122.820 -0.092 0.000 2.121 102 A HA 0.024 4.345 4.320 0.002 0.000 0.218 102 A C 1.033 178.578 177.584 -0.065 0.000 1.154 102 A CA 0.844 52.857 52.037 -0.040 0.000 0.679 102 A CB -0.536 18.513 19.000 0.080 0.000 0.795 102 A HN 0.454 nan 8.150 nan 0.000 0.458 103 D N -2.014 118.320 120.400 -0.111 0.000 2.740 103 D HA -0.200 4.441 4.640 0.002 0.000 0.231 103 D C -0.415 175.900 176.300 0.025 0.000 1.194 103 D CA 0.333 54.287 54.000 -0.076 0.000 0.673 103 D CB -1.726 39.003 40.800 -0.118 0.000 0.995 103 D HN 0.344 nan 8.370 nan 0.000 0.411 104 F N 1.271 121.156 119.950 -0.108 0.000 2.612 104 F HA 0.116 4.644 4.527 0.002 0.000 0.389 104 F C 1.109 176.882 175.800 -0.045 0.000 1.055 104 F CA 0.676 58.566 58.000 -0.184 0.000 1.232 104 F CB -0.030 38.783 39.000 -0.313 0.000 1.044 104 F HN 0.205 nan 8.300 nan 0.000 0.560 105 F N 1.315 121.109 119.950 -0.259 0.000 2.517 105 F HA -0.335 4.193 4.527 0.002 0.000 0.434 105 F C 1.619 177.458 175.800 0.066 0.000 0.564 105 F CA 0.445 58.432 58.000 -0.020 0.000 1.414 105 F CB -2.100 37.002 39.000 0.169 0.000 2.009 105 F HN 0.489 nan 8.300 nan 0.000 0.274 106 A N -0.355 122.561 122.820 0.160 0.000 1.972 106 A HA -0.161 4.161 4.320 0.002 0.000 0.219 106 A C 2.063 179.686 177.584 0.065 0.000 1.169 106 A CA 2.464 54.565 52.037 0.108 0.000 0.635 106 A CB -0.915 18.108 19.000 0.038 0.000 0.810 106 A HN 0.482 nan 8.150 nan 0.000 0.446 107 T N -1.364 113.175 114.554 -0.025 0.000 2.849 107 T HA -0.224 4.128 4.350 0.002 0.000 0.270 107 T C 1.323 175.967 174.700 -0.094 0.000 1.066 107 T CA 1.389 63.423 62.100 -0.111 0.000 1.130 107 T CB -0.447 68.283 68.868 -0.229 0.000 0.864 107 T HN 0.740 nan 8.240 nan 0.000 0.481 108 W N 1.257 122.548 121.300 -0.015 0.000 2.387 108 W HA 0.015 4.676 4.660 0.002 0.000 0.272 108 W C 2.550 179.051 176.519 -0.029 0.000 1.224 108 W CA 0.305 57.631 57.345 -0.032 0.000 1.210 108 W CB -0.572 28.853 29.460 -0.059 0.000 1.125 108 W HN 0.303 nan 8.180 nan 0.000 0.572 109 G N 0.563 109.475 108.800 0.186 0.000 2.485 109 G HA2 -0.284 3.677 3.960 0.002 0.000 0.221 109 G HA3 -0.284 3.677 3.960 0.002 0.000 0.221 109 G C 1.422 176.366 174.900 0.073 0.000 1.115 109 G CA 0.889 46.052 45.100 0.106 0.000 0.751 109 G HN 0.258 nan 8.290 nan 0.000 0.567 110 K N -0.616 119.814 120.400 0.050 0.000 2.147 110 K HA -0.004 4.318 4.320 0.002 0.000 0.205 110 K C 2.269 178.896 176.600 0.044 0.000 1.049 110 K CA 0.747 57.047 56.287 0.023 0.000 0.936 110 K CB -0.174 32.313 32.500 -0.021 0.000 0.722 110 K HN 0.317 nan 8.250 nan 0.000 0.446 111 L N 0.949 122.228 121.223 0.094 0.000 2.072 111 L HA -0.018 4.323 4.340 0.002 0.000 0.205 111 L C 2.166 179.082 176.870 0.076 0.000 1.079 111 L CA 1.532 56.437 54.840 0.108 0.000 0.752 111 L CB -0.611 41.576 42.059 0.213 0.000 0.906 111 L HN 0.074 nan 8.230 nan 0.000 0.436 112 A N -0.435 122.429 122.820 0.073 0.000 1.972 112 A HA -0.048 4.274 4.320 0.002 0.000 0.219 112 A C 2.305 179.909 177.584 0.033 0.000 1.169 112 A CA 1.487 53.549 52.037 0.041 0.000 0.635 112 A CB -0.980 18.039 19.000 0.032 0.000 0.810 112 A HN 0.539 nan 8.150 nan 0.000 0.446 113 A N -0.632 122.209 122.820 0.035 0.000 2.206 113 A HA 0.380 4.702 4.320 0.002 0.000 0.211 113 A C 0.863 178.461 177.584 0.023 0.000 1.158 113 A CA 0.160 52.213 52.037 0.026 0.000 0.761 113 A CB -0.511 18.503 19.000 0.023 0.000 0.801 113 A HN 0.243 nan 8.150 nan 0.000 0.473 114 V N 1.085 121.014 119.914 0.025 0.000 2.599 114 V HA -0.035 4.086 4.120 0.002 0.000 0.300 114 V C 1.425 177.530 176.094 0.018 0.000 1.034 114 V CA 0.407 62.719 62.300 0.020 0.000 1.115 114 V CB 0.445 32.282 31.823 0.023 0.000 0.934 114 V HN 0.581 nan 8.190 nan 0.000 0.485 115 R N 1.912 122.420 120.500 0.014 0.000 2.140 115 R HA 0.039 4.381 4.340 0.002 0.000 0.213 115 R C 0.789 177.093 176.300 0.006 0.000 1.059 115 R CA 0.372 56.480 56.100 0.013 0.000 1.000 115 R CB -0.105 30.203 30.300 0.013 0.000 0.910 115 R HN 0.677 nan 8.270 nan 0.000 0.455 116 T N 3.603 118.156 114.554 -0.001 0.000 2.930 116 T HA 0.100 4.452 4.350 0.002 0.000 0.306 116 T C -2.394 172.306 174.700 -0.001 0.000 1.045 116 T CA -0.977 61.117 62.100 -0.009 0.000 1.134 116 T CB 1.037 69.896 68.868 -0.015 0.000 0.961 116 T HN -0.084 nan 8.240 nan 0.000 0.545 117 P HA 0.129 nan 4.420 nan 0.000 0.265 117 P C -0.208 177.097 177.300 0.008 0.000 1.193 117 P CA -0.125 62.976 63.100 0.002 0.000 0.765 117 P CB 0.258 31.956 31.700 -0.003 0.000 0.823 118 T N 0.872 115.435 114.554 0.015 0.000 2.856 118 T HA 0.753 5.104 4.350 0.002 0.000 0.283 118 T C -0.287 174.426 174.700 0.022 0.000 1.008 118 T CA -0.774 61.340 62.100 0.023 0.000 0.997 118 T CB 0.708 69.596 68.868 0.032 0.000 0.992 118 T HN 0.114 nan 8.240 nan 0.000 0.454 119 I N 2.026 122.615 120.570 0.031 0.000 2.447 119 I HA 0.561 4.732 4.170 0.002 0.000 0.287 119 I C 0.188 176.335 176.117 0.049 0.000 1.023 119 I CA -1.240 60.076 61.300 0.027 0.000 1.083 119 I CB 1.768 39.782 38.000 0.024 0.000 1.245 119 I HN 0.923 nan 8.210 nan 0.000 0.434 120 A N 5.178 128.014 122.820 0.026 0.000 2.289 120 A HA 0.790 5.112 4.320 0.002 0.000 0.298 120 A C 0.100 177.671 177.584 -0.021 0.000 1.208 120 A CA -0.396 51.659 52.037 0.030 0.000 0.845 120 A CB 0.585 19.526 19.000 -0.098 0.000 1.125 120 A HN 0.797 nan 8.150 nan 0.000 0.517 121 A N 3.263 126.120 122.820 0.062 0.000 2.322 121 A HA 0.570 4.891 4.320 0.002 0.000 0.327 121 A C -0.514 177.090 177.584 0.034 0.000 1.394 121 A CA -0.358 51.702 52.037 0.039 0.000 0.921 121 A CB 0.173 19.219 19.000 0.077 0.000 1.153 121 A HN 0.849 nan 8.150 nan 0.000 0.523 122 V N 2.483 122.325 119.914 -0.119 0.000 2.347 122 V HA 0.647 4.769 4.120 0.002 0.000 0.280 122 V C 0.525 176.558 176.094 -0.102 0.000 1.021 122 V CA -0.100 62.065 62.300 -0.226 0.000 0.847 122 V CB 0.978 32.542 31.823 -0.433 0.000 0.990 122 V HN 1.019 nan 8.190 nan 0.000 0.444 123 A N 3.920 126.726 122.820 -0.023 0.000 2.355 123 A HA 0.954 5.276 4.320 0.002 0.000 0.324 123 A C 0.729 178.247 177.584 -0.110 0.000 1.117 123 A CA 0.174 52.171 52.037 -0.066 0.000 0.785 123 A CB 1.222 20.209 19.000 -0.022 0.000 1.254 123 A HN 1.821 nan 8.150 nan 0.000 0.453 124 G N 0.150 108.826 108.800 -0.206 0.000 2.596 124 G HA2 -0.225 3.736 3.960 0.002 0.000 0.295 124 G HA3 -0.225 3.736 3.960 0.002 0.000 0.295 124 G C -0.243 174.444 174.900 -0.354 0.000 1.240 124 G CA 0.653 45.551 45.100 -0.338 0.000 0.985 124 G HN 1.175 nan 8.290 nan 0.000 0.555 125 Y N 1.416 121.660 120.300 -0.094 0.000 2.465 125 Y HA 0.468 5.019 4.550 0.001 0.000 0.331 125 Y C 1.030 176.883 175.900 -0.078 0.000 1.102 125 Y CA 0.296 58.333 58.100 -0.106 0.000 1.358 125 Y CB 1.104 39.534 38.460 -0.050 0.000 1.213 125 Y HN 0.969 nan 8.280 nan 0.000 0.525 126 A N 6.328 129.135 122.820 -0.021 0.000 2.709 126 A HA 0.666 4.988 4.320 0.002 0.000 0.332 126 A C -1.074 176.550 177.584 0.067 0.000 1.241 126 A CA -0.562 51.501 52.037 0.042 0.000 0.782 126 A CB -0.221 18.682 19.000 -0.161 0.000 1.109 126 A HN 0.758 nan 8.150 nan 0.000 0.472 127 L N 1.881 123.157 121.223 0.087 0.000 2.365 127 L HA 0.726 5.068 4.340 0.002 0.000 0.273 127 L C 1.208 178.095 176.870 0.029 0.000 1.000 127 L CA -0.043 54.830 54.840 0.055 0.000 0.819 127 L CB 1.797 43.865 42.059 0.016 0.000 1.284 127 L HN 1.007 nan 8.230 nan 0.000 0.418 128 G N 2.218 111.029 108.800 0.018 0.000 2.591 128 G HA2 -0.342 3.620 3.960 0.002 0.000 0.298 128 G HA3 -0.342 3.620 3.960 0.002 0.000 0.298 128 G C 0.917 175.781 174.900 -0.059 0.000 1.195 128 G CA 0.422 45.515 45.100 -0.011 0.000 0.989 128 G HN 0.980 nan 8.290 nan 0.000 0.551 129 G N 0.428 109.167 108.800 -0.102 0.000 2.503 129 G HA2 0.095 4.056 3.960 0.002 0.000 0.221 129 G HA3 0.095 4.056 3.960 0.002 0.000 0.221 129 G C 1.924 176.707 174.900 -0.195 0.000 1.131 129 G CA 2.303 47.265 45.100 -0.231 0.000 0.756 129 G HN 1.855 nan 8.290 nan 0.000 0.572 130 G N -0.275 108.493 108.800 -0.053 0.000 2.418 130 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 130 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 130 G C 1.953 176.960 174.900 0.177 0.000 1.158 130 G CA 1.311 46.462 45.100 0.085 0.000 0.771 130 G HN 0.505 nan 8.290 nan 0.000 0.545 131 C N 0.555 119.913 119.300 0.098 0.000 2.429 131 C HA 0.005 4.467 4.460 0.002 0.000 0.277 131 C C 2.827 177.815 174.990 -0.003 0.000 1.262 131 C CA 1.573 60.658 59.018 0.112 0.000 1.733 131 C CB -0.889 26.924 27.740 0.122 0.000 2.010 131 C HN 0.622 nan 8.230 nan 0.000 0.483 132 E N 0.008 120.151 120.200 -0.095 0.000 2.110 132 E HA -0.221 4.131 4.350 0.002 0.000 0.193 132 E C 1.942 178.406 176.600 -0.227 0.000 0.988 132 E CA 1.303 57.591 56.400 -0.187 0.000 0.804 132 E CB -0.329 29.207 29.700 -0.274 0.000 0.745 132 E HN 0.596 nan 8.360 nan 0.000 0.458 133 L N 1.153 122.226 121.223 -0.250 0.000 2.017 133 L HA -0.140 4.202 4.340 0.002 0.000 0.208 133 L C 2.221 179.100 176.870 0.016 0.000 1.073 133 L CA 2.129 56.835 54.840 -0.223 0.000 0.745 133 L CB -0.766 41.155 42.059 -0.229 0.000 0.894 133 L HN 0.046 nan 8.230 nan 0.000 0.432 134 A N -0.600 122.279 122.820 0.100 0.000 1.908 134 A HA -0.254 4.067 4.320 0.002 0.000 0.218 134 A C 2.283 179.812 177.584 -0.091 0.000 1.181 134 A CA 2.293 54.281 52.037 -0.081 0.000 0.627 134 A CB -0.632 18.200 19.000 -0.281 0.000 0.818 134 A HN 0.574 nan 8.150 nan 0.000 0.445 135 M N -1.310 118.228 119.600 -0.104 0.000 2.394 135 M HA -0.028 4.453 4.480 0.002 0.000 0.264 135 M C 2.102 178.328 176.300 -0.123 0.000 1.073 135 M CA 1.044 56.263 55.300 -0.135 0.000 1.111 135 M CB -0.351 32.156 32.600 -0.156 0.000 1.401 135 M HN 0.422 nan 8.290 nan 0.000 0.448 136 M N -0.723 118.815 119.600 -0.104 0.000 2.374 136 M HA -0.087 4.394 4.480 0.002 0.000 0.264 136 M C 0.901 177.180 176.300 -0.036 0.000 1.067 136 M CA 0.355 55.610 55.300 -0.076 0.000 1.103 136 M CB -0.400 32.162 32.600 -0.064 0.000 1.402 136 M HN 0.267 nan 8.290 nan 0.000 0.444 137 C N 1.162 120.448 119.300 -0.024 0.000 2.580 137 C HA 0.031 4.493 4.460 0.002 0.000 0.371 137 C C 1.724 176.703 174.990 -0.018 0.000 1.308 137 C CA -0.931 58.086 59.018 -0.002 0.000 2.428 137 C CB 0.503 28.253 27.740 0.017 0.000 2.529 137 C HN 0.495 nan 8.230 nan 0.000 0.657 138 D N 0.134 120.532 120.400 -0.003 0.000 2.120 138 D HA 0.005 4.646 4.640 0.002 0.000 0.202 138 D C 0.354 176.649 176.300 -0.008 0.000 0.972 138 D CA 1.370 55.370 54.000 0.001 0.000 0.837 138 D CB -0.020 40.787 40.800 0.011 0.000 0.989 138 D HN 0.292 nan 8.370 nan 0.000 0.469 139 V N 1.372 121.280 119.914 -0.010 0.000 2.581 139 V HA 0.390 4.512 4.120 0.002 0.000 0.303 139 V C -0.207 175.868 176.094 -0.031 0.000 1.041 139 V CA -0.752 61.538 62.300 -0.017 0.000 0.907 139 V CB 2.664 34.483 31.823 -0.007 0.000 0.994 139 V HN 0.033 nan 8.190 nan 0.000 0.442 140 L N 5.715 126.909 121.223 -0.048 0.000 2.377 140 L HA 0.618 4.960 4.340 0.002 0.000 0.270 140 L C -1.130 175.712 176.870 -0.046 0.000 0.991 140 L CA -0.305 54.495 54.840 -0.067 0.000 0.851 140 L CB 1.150 43.145 42.059 -0.108 0.000 1.218 140 L HN 0.576 nan 8.230 nan 0.000 0.420 141 I N 4.641 125.192 120.570 -0.033 0.000 2.321 141 I HA 0.518 4.689 4.170 0.002 0.000 0.291 141 I C 0.224 176.336 176.117 -0.009 0.000 0.998 141 I CA -0.239 61.053 61.300 -0.014 0.000 1.227 141 I CB 1.789 39.786 38.000 -0.005 0.000 1.368 141 I HN 0.616 nan 8.210 nan 0.000 0.466 142 A N 5.260 128.090 122.820 0.017 0.000 2.330 142 A HA 0.850 5.172 4.320 0.002 0.000 0.327 142 A C 0.084 177.674 177.584 0.010 0.000 1.155 142 A CA -0.571 51.490 52.037 0.040 0.000 0.803 142 A CB 1.104 20.199 19.000 0.158 0.000 1.208 142 A HN 0.788 nan 8.150 nan 0.000 0.477 143 A N 1.673 124.482 122.820 -0.019 0.000 2.425 143 A HA 0.394 4.716 4.320 0.002 0.000 0.242 143 A C 0.975 178.543 177.584 -0.027 0.000 1.077 143 A CA 0.317 52.338 52.037 -0.028 0.000 0.781 143 A CB 0.058 19.030 19.000 -0.047 0.000 1.020 143 A HN 0.976 nan 8.150 nan 0.000 0.494 144 D N 0.517 120.904 120.400 -0.023 0.000 2.309 144 D HA -0.164 4.478 4.640 0.002 0.000 0.212 144 D C 1.350 177.624 176.300 -0.045 0.000 0.968 144 D CA 1.700 55.688 54.000 -0.021 0.000 0.882 144 D CB -0.926 39.864 40.800 -0.016 0.000 0.918 144 D HN 0.560 nan 8.370 nan 0.000 0.503 145 T N -3.256 111.254 114.554 -0.073 0.000 3.113 145 T HA 0.362 4.714 4.350 0.002 0.000 0.256 145 T C 1.028 175.617 174.700 -0.185 0.000 1.131 145 T CA -0.030 61.998 62.100 -0.119 0.000 1.074 145 T CB -0.362 68.429 68.868 -0.128 0.000 0.944 145 T HN 0.300 nan 8.240 nan 0.000 0.516 146 A N 1.773 124.485 122.820 -0.180 0.000 2.477 146 A HA 0.475 4.796 4.320 0.002 0.000 0.246 146 A C 0.236 177.597 177.584 -0.371 0.000 1.078 146 A CA -0.241 51.592 52.037 -0.340 0.000 0.770 146 A CB 0.208 18.999 19.000 -0.348 0.000 1.011 146 A HN 0.458 nan 8.150 nan 0.000 0.494 147 K N 2.190 122.285 120.400 -0.508 0.000 2.545 147 K HA 0.443 4.764 4.320 0.002 0.000 0.252 147 K C -1.732 174.650 176.600 -0.363 0.000 0.948 147 K CA -0.055 56.059 56.287 -0.290 0.000 0.827 147 K CB 1.610 34.036 32.500 -0.124 0.000 1.128 147 K HN 0.578 nan 8.250 nan 0.000 0.429 148 F N 0.428 120.386 119.950 0.013 0.000 2.458 148 F HA 0.679 5.208 4.527 0.004 0.000 0.330 148 F C 0.965 176.774 175.800 0.016 0.000 1.082 148 F CA -0.407 57.595 58.000 0.003 0.000 0.995 148 F CB 2.240 41.218 39.000 -0.037 0.000 1.170 148 F HN 0.596 nan 8.300 nan 0.000 0.478 149 G N 1.166 110.080 108.800 0.190 0.000 2.601 149 G HA2 0.463 4.424 3.960 0.002 0.000 0.291 149 G HA3 0.463 4.424 3.960 0.002 0.000 0.291 149 G C -2.075 172.867 174.900 0.069 0.000 1.456 149 G CA -0.778 44.387 45.100 0.107 0.000 0.804 149 G HN 0.305 nan 8.290 nan 0.000 0.499 150 Q N 0.808 120.632 119.800 0.041 0.000 2.798 150 Q HA 0.274 4.615 4.340 0.002 0.000 0.250 150 Q C -2.212 173.799 176.000 0.018 0.000 1.006 150 Q CA -1.533 54.282 55.803 0.020 0.000 0.759 150 Q CB 2.778 31.520 28.738 0.007 0.000 1.201 150 Q HN 0.456 nan 8.270 nan 0.000 0.486 151 P HA 0.108 nan 4.420 nan 0.000 0.262 151 P C 0.419 177.728 177.300 0.015 0.000 1.304 151 P CA 0.091 63.198 63.100 0.013 0.000 0.859 151 P CB 0.762 32.465 31.700 0.005 0.000 1.310 152 E N 0.684 120.897 120.200 0.022 0.000 2.136 152 E HA -0.219 4.133 4.350 0.002 0.000 0.202 152 E C 1.834 178.451 176.600 0.029 0.000 1.019 152 E CA 1.266 57.686 56.400 0.033 0.000 0.819 152 E CB -1.118 28.608 29.700 0.043 0.000 0.739 152 E HN 0.265 nan 8.360 nan 0.000 0.458 153 I N 0.748 121.331 120.570 0.023 0.000 2.315 153 I HA -0.372 3.799 4.170 0.002 0.000 0.251 153 I C 1.509 177.636 176.117 0.015 0.000 1.125 153 I CA 1.496 62.808 61.300 0.019 0.000 1.392 153 I CB 0.033 38.042 38.000 0.015 0.000 1.065 153 I HN 0.069 nan 8.210 nan 0.000 0.424 154 K N -0.043 120.365 120.400 0.013 0.000 2.362 154 K HA -0.109 4.212 4.320 0.002 0.000 0.200 154 K C 1.251 177.857 176.600 0.010 0.000 1.046 154 K CA 0.862 57.154 56.287 0.009 0.000 0.952 154 K CB 0.005 32.508 32.500 0.005 0.000 0.753 154 K HN 0.266 nan 8.250 nan 0.000 0.466 155 L N -0.517 120.715 121.223 0.015 0.000 2.667 155 L HA 0.201 4.543 4.340 0.002 0.000 0.232 155 L C 0.959 177.840 176.870 0.018 0.000 1.138 155 L CA 0.520 55.370 54.840 0.017 0.000 0.921 155 L CB 0.392 42.465 42.059 0.024 0.000 1.180 155 L HN 0.344 nan 8.230 nan 0.000 0.487 156 G N -0.267 108.543 108.800 0.017 0.000 2.132 156 G HA2 -0.179 3.783 3.960 0.002 0.000 0.234 156 G HA3 -0.179 3.783 3.960 0.002 0.000 0.234 156 G C 0.185 175.099 174.900 0.023 0.000 0.989 156 G CA 0.270 45.380 45.100 0.016 0.000 0.676 156 G HN 0.393 nan 8.290 nan 0.000 0.522 157 V N -2.366 117.568 119.914 0.033 0.000 3.158 157 V HA 0.933 5.054 4.120 0.002 0.000 0.311 157 V C 0.488 176.612 176.094 0.050 0.000 1.181 157 V CA -0.824 61.504 62.300 0.047 0.000 1.054 157 V CB 1.916 33.778 31.823 0.065 0.000 1.085 157 V HN 1.105 nan 8.190 nan 0.000 0.446 158 L N -1.769 119.490 121.223 0.061 0.000 2.397 158 L HA 0.886 5.228 4.340 0.002 0.000 0.266 158 L C -2.545 174.366 176.870 0.068 0.000 1.040 158 L CA -2.204 52.667 54.840 0.053 0.000 0.800 158 L CB 0.537 42.625 42.059 0.047 0.000 1.324 158 L HN 0.377 nan 8.230 nan 0.000 0.469 159 P HA 0.140 nan 4.420 nan 0.000 0.266 159 P C 0.105 177.449 177.300 0.074 0.000 1.195 159 P CA 0.202 63.323 63.100 0.036 0.000 0.768 159 P CB 0.808 32.506 31.700 -0.003 0.000 0.838 160 G N 1.167 110.022 108.800 0.092 0.000 3.342 160 G HA2 0.116 4.078 3.960 0.002 0.000 0.252 160 G HA3 0.116 4.078 3.960 0.002 0.000 0.252 160 G C 0.513 175.455 174.900 0.070 0.000 1.011 160 G CA -0.002 45.225 45.100 0.211 0.000 0.869 160 G HN 0.387 nan 8.290 nan 0.000 0.514 161 M N 0.775 120.267 119.600 -0.179 0.000 2.692 161 M HA 0.330 4.811 4.480 0.002 0.000 0.372 161 M C 1.285 177.468 176.300 -0.196 0.000 1.192 161 M CA 0.438 55.553 55.300 -0.309 0.000 0.928 161 M CB 1.345 33.545 32.600 -0.667 0.000 1.366 161 M HN 0.250 nan 8.290 nan 0.000 0.517 162 G N -0.395 108.345 108.800 -0.100 0.000 2.176 162 G HA2 -0.221 3.740 3.960 0.002 0.000 0.232 162 G HA3 -0.221 3.740 3.960 0.002 0.000 0.232 162 G C 0.795 175.637 174.900 -0.096 0.000 0.986 162 G CA 0.013 45.063 45.100 -0.084 0.000 0.643 162 G HN 0.555 nan 8.290 nan 0.000 0.522 163 G N 1.220 109.963 108.800 -0.095 0.000 2.440 163 G HA2 0.007 3.968 3.960 0.002 0.000 0.218 163 G HA3 0.007 3.968 3.960 0.002 0.000 0.218 163 G C 2.148 177.009 174.900 -0.065 0.000 1.154 163 G CA 2.263 47.312 45.100 -0.085 0.000 0.767 163 G HN 1.669 nan 8.290 nan 0.000 0.552 164 S N -0.339 115.335 115.700 -0.042 0.000 2.442 164 S HA -0.076 4.395 4.470 0.002 0.000 0.236 164 S C 2.110 176.685 174.600 -0.041 0.000 1.007 164 S CA 1.492 59.673 58.200 -0.030 0.000 0.965 164 S CB -0.095 63.099 63.200 -0.009 0.000 0.773 164 S HN 0.358 nan 8.310 nan 0.000 0.504 165 Q N 1.117 120.882 119.800 -0.058 0.000 2.287 165 Q HA 0.262 4.604 4.340 0.002 0.000 0.201 165 Q C 2.407 178.333 176.000 -0.122 0.000 0.946 165 Q CA 0.806 56.565 55.803 -0.073 0.000 0.868 165 Q CB -0.345 28.354 28.738 -0.066 0.000 0.967 165 Q HN 0.596 nan 8.270 nan 0.000 0.516 166 R N 0.173 120.583 120.500 -0.151 0.000 2.093 166 R HA 0.027 4.369 4.340 0.002 0.000 0.224 166 R C 2.266 178.460 176.300 -0.176 0.000 1.101 166 R CA 0.379 56.352 56.100 -0.213 0.000 0.979 166 R CB -0.221 29.948 30.300 -0.218 0.000 0.877 166 R HN 0.072 nan 8.270 nan 0.000 0.441 167 L N 0.899 122.043 121.223 -0.132 0.000 2.017 167 L HA -0.133 4.209 4.340 0.002 0.000 0.208 167 L C 1.922 178.736 176.870 -0.093 0.000 1.073 167 L CA 1.968 56.739 54.840 -0.114 0.000 0.745 167 L CB -0.670 41.338 42.059 -0.085 0.000 0.894 167 L HN 0.067 nan 8.230 nan 0.000 0.432 168 T N -0.558 113.951 114.554 -0.074 0.000 2.746 168 T HA -0.194 4.158 4.350 0.002 0.000 0.267 168 T C 2.000 176.674 174.700 -0.043 0.000 1.039 168 T CA 1.637 63.707 62.100 -0.050 0.000 1.142 168 T CB -0.250 68.597 68.868 -0.035 0.000 0.866 168 T HN 0.335 nan 8.240 nan 0.000 0.444 169 R N 0.709 121.170 120.500 -0.064 0.000 2.115 169 R HA 0.113 4.454 4.340 0.002 0.000 0.230 169 R C 2.739 179.028 176.300 -0.019 0.000 1.111 169 R CA 1.103 57.185 56.100 -0.030 0.000 0.976 169 R CB -0.307 29.931 30.300 -0.103 0.000 0.870 169 R HN 0.373 nan 8.270 nan 0.000 0.445 170 A N 1.314 124.088 122.820 -0.077 0.000 1.874 170 A HA -0.047 4.275 4.320 0.002 0.000 0.214 170 A C 2.021 179.571 177.584 -0.057 0.000 1.189 170 A CA 1.152 53.146 52.037 -0.072 0.000 0.615 170 A CB -0.209 18.713 19.000 -0.130 0.000 0.830 170 A HN 0.422 nan 8.150 nan 0.000 0.443 171 I N -4.889 115.642 120.570 -0.065 0.000 4.139 171 I HA 0.540 4.711 4.170 0.002 0.000 0.335 171 I C 0.774 176.869 176.117 -0.036 0.000 1.327 171 I CA 0.299 61.564 61.300 -0.057 0.000 1.112 171 I CB 0.133 38.088 38.000 -0.075 0.000 1.058 171 I HN 0.484 nan 8.210 nan 0.000 0.396 172 G N 2.444 111.227 108.800 -0.027 0.000 2.699 172 G HA2 -0.236 3.726 3.960 0.002 0.000 0.686 172 G HA3 -0.236 3.726 3.960 0.002 0.000 0.686 172 G C 0.097 174.987 174.900 -0.017 0.000 1.301 172 G CA 0.076 45.166 45.100 -0.016 0.000 0.816 172 G HN 0.345 nan 8.290 nan 0.000 0.595 173 K N 0.236 120.630 120.400 -0.011 0.000 2.026 173 K HA 0.052 4.374 4.320 0.002 0.000 0.208 173 K C 2.991 179.585 176.600 -0.010 0.000 1.048 173 K CA 2.334 58.615 56.287 -0.010 0.000 0.929 173 K CB -0.393 32.104 32.500 -0.005 0.000 0.713 173 K HN 1.063 nan 8.250 nan 0.000 0.439 174 A N 1.485 124.300 122.820 -0.009 0.000 1.883 174 A HA -0.198 4.123 4.320 0.002 0.000 0.217 174 A C 1.953 179.532 177.584 -0.009 0.000 1.186 174 A CA 1.799 53.831 52.037 -0.008 0.000 0.624 174 A CB -0.377 18.619 19.000 -0.007 0.000 0.822 174 A HN 0.307 nan 8.150 nan 0.000 0.444 175 K N -0.667 119.725 120.400 -0.013 0.000 2.103 175 K HA 0.061 4.382 4.320 0.002 0.000 0.204 175 K C 2.351 178.941 176.600 -0.016 0.000 1.052 175 K CA 0.870 57.149 56.287 -0.015 0.000 0.945 175 K CB -0.263 32.224 32.500 -0.022 0.000 0.722 175 K HN 0.432 nan 8.250 nan 0.000 0.443 176 A N 1.545 124.352 122.820 -0.021 0.000 1.902 176 A HA -0.165 4.157 4.320 0.002 0.000 0.217 176 A C 2.148 179.724 177.584 -0.013 0.000 1.181 176 A CA 1.362 53.385 52.037 -0.023 0.000 0.623 176 A CB -0.349 18.633 19.000 -0.029 0.000 0.818 176 A HN 0.123 nan 8.150 nan 0.000 0.443 177 M N -0.430 119.164 119.600 -0.010 0.000 2.117 177 M HA -0.146 4.335 4.480 0.002 0.000 0.262 177 M C 1.831 178.130 176.300 -0.002 0.000 1.065 177 M CA 1.907 57.204 55.300 -0.005 0.000 1.114 177 M CB -1.331 31.267 32.600 -0.004 0.000 1.361 177 M HN 0.512 nan 8.290 nan 0.000 0.408 178 D N 0.527 120.925 120.400 -0.002 0.000 2.087 178 D HA -0.145 4.497 4.640 0.002 0.000 0.192 178 D C 1.967 178.270 176.300 0.004 0.000 0.993 178 D CA 1.308 55.309 54.000 0.001 0.000 0.828 178 D CB -0.053 40.747 40.800 0.001 0.000 0.968 178 D HN 0.110 nan 8.370 nan 0.000 0.448 179 L N 0.390 121.615 121.223 0.003 0.000 2.012 179 L HA -0.101 4.241 4.340 0.002 0.000 0.210 179 L C 2.531 179.407 176.870 0.009 0.000 1.073 179 L CA 1.295 56.140 54.840 0.009 0.000 0.748 179 L CB -0.530 41.534 42.059 0.009 0.000 0.891 179 L HN 0.213 nan 8.230 nan 0.000 0.431 180 I N -1.590 118.983 120.570 0.004 0.000 2.439 180 I HA -0.248 3.923 4.170 0.002 0.000 0.251 180 I C 2.063 178.185 176.117 0.007 0.000 1.139 180 I CA 0.902 62.205 61.300 0.005 0.000 1.438 180 I CB -0.080 37.920 38.000 -0.000 0.000 1.085 180 I HN 0.190 nan 8.210 nan 0.000 0.427 181 L N -0.158 121.069 121.223 0.006 0.000 2.307 181 L HA -0.053 4.289 4.340 0.002 0.000 0.211 181 L C 2.487 179.361 176.870 0.007 0.000 1.099 181 L CA 1.345 56.188 54.840 0.006 0.000 0.816 181 L CB -0.509 41.553 42.059 0.004 0.000 0.952 181 L HN 0.361 nan 8.230 nan 0.000 0.455 182 T N -4.802 109.757 114.554 0.008 0.000 3.015 182 T HA 0.208 4.559 4.350 0.002 0.000 0.250 182 T C 1.523 176.230 174.700 0.011 0.000 1.057 182 T CA 0.566 62.672 62.100 0.009 0.000 1.066 182 T CB 0.665 69.538 68.868 0.009 0.000 0.959 182 T HN 0.340 nan 8.240 nan 0.000 0.488 183 G N 2.749 111.556 108.800 0.013 0.000 2.148 183 G HA2 -0.318 3.644 3.960 0.002 0.000 0.254 183 G HA3 -0.318 3.644 3.960 0.002 0.000 0.254 183 G C 0.159 175.072 174.900 0.021 0.000 0.981 183 G CA 0.236 45.345 45.100 0.015 0.000 0.670 183 G HN 1.063 nan 8.290 nan 0.000 0.528 184 R N -0.157 120.357 120.500 0.022 0.000 2.679 184 R HA 0.581 4.923 4.340 0.002 0.000 0.269 184 R C -0.069 176.257 176.300 0.042 0.000 1.076 184 R CA 0.306 56.423 56.100 0.028 0.000 1.160 184 R CB 0.384 30.698 30.300 0.024 0.000 1.054 184 R HN 0.061 nan 8.270 nan 0.000 0.507 185 T N 2.625 117.210 114.554 0.052 0.000 2.922 185 T HA 0.315 4.666 4.350 0.002 0.000 0.285 185 T C -0.142 174.605 174.700 0.078 0.000 1.005 185 T CA -0.609 61.536 62.100 0.075 0.000 1.061 185 T CB 0.953 69.871 68.868 0.082 0.000 1.007 185 T HN 0.625 nan 8.240 nan 0.000 0.502 186 M N 3.612 123.281 119.600 0.115 0.000 2.253 186 M HA 0.368 4.850 4.480 0.002 0.000 0.314 186 M C -0.996 175.402 176.300 0.164 0.000 1.019 186 M CA -0.897 54.473 55.300 0.118 0.000 0.932 186 M CB 1.200 33.866 32.600 0.109 0.000 1.606 186 M HN 0.686 nan 8.290 nan 0.000 0.430 187 D N 3.947 124.411 120.400 0.107 0.000 2.383 187 D HA 0.352 4.993 4.640 0.002 0.000 0.248 187 D C 0.881 177.267 176.300 0.143 0.000 1.170 187 D CA -0.158 53.898 54.000 0.093 0.000 0.977 187 D CB 0.753 41.577 40.800 0.039 0.000 1.120 187 D HN 0.652 nan 8.370 nan 0.000 0.481 188 A N 0.571 123.464 122.820 0.122 0.000 1.902 188 A HA 0.009 4.331 4.320 0.002 0.000 0.217 188 A C 2.183 179.813 177.584 0.076 0.000 1.181 188 A CA 2.478 54.608 52.037 0.154 0.000 0.623 188 A CB -1.334 17.721 19.000 0.093 0.000 0.818 188 A HN 0.723 nan 8.150 nan 0.000 0.443 189 A N -0.383 122.462 122.820 0.042 0.000 1.877 189 A HA -0.215 4.106 4.320 0.002 0.000 0.216 189 A C 2.069 179.659 177.584 0.010 0.000 1.186 189 A CA 1.877 53.925 52.037 0.019 0.000 0.620 189 A CB -0.581 18.426 19.000 0.012 0.000 0.822 189 A HN 0.674 nan 8.150 nan 0.000 0.443 190 E N -0.264 119.946 120.200 0.017 0.000 2.072 190 E HA -0.100 4.251 4.350 0.002 0.000 0.191 190 E C 2.141 178.727 176.600 -0.023 0.000 0.985 190 E CA 0.941 57.343 56.400 0.002 0.000 0.801 190 E CB -0.249 29.459 29.700 0.013 0.000 0.750 190 E HN 0.531 nan 8.360 nan 0.000 0.452 191 A N 1.469 124.274 122.820 -0.025 0.000 1.902 191 A HA -0.218 4.103 4.320 0.002 0.000 0.217 191 A C 2.149 179.655 177.584 -0.129 0.000 1.181 191 A CA 1.610 53.567 52.037 -0.132 0.000 0.623 191 A CB -0.531 18.323 19.000 -0.242 0.000 0.818 191 A HN 0.307 nan 8.150 nan 0.000 0.443 192 E N 0.607 120.766 120.200 -0.068 0.000 2.072 192 E HA -0.201 4.150 4.350 0.002 0.000 0.191 192 E C 2.177 178.747 176.600 -0.049 0.000 0.985 192 E CA 1.427 57.792 56.400 -0.058 0.000 0.801 192 E CB -0.208 29.476 29.700 -0.027 0.000 0.750 192 E HN 0.792 nan 8.360 nan 0.000 0.452 193 R N -0.435 120.043 120.500 -0.037 0.000 2.276 193 R HA 0.153 4.494 4.340 0.002 0.000 0.203 193 R C 1.772 178.050 176.300 -0.037 0.000 1.017 193 R CA 1.016 57.097 56.100 -0.030 0.000 1.010 193 R CB 0.011 30.299 30.300 -0.020 0.000 0.900 193 R HN -0.114 nan 8.270 nan 0.000 0.469 194 S N -0.387 115.282 115.700 -0.052 0.000 2.503 194 S HA 0.248 4.719 4.470 0.002 0.000 0.215 194 S C 1.166 175.726 174.600 -0.067 0.000 1.003 194 S CA 0.338 58.504 58.200 -0.056 0.000 0.910 194 S CB 1.120 64.282 63.200 -0.064 0.000 0.790 194 S HN 0.724 nan 8.310 nan 0.000 0.514 195 G N 0.831 109.583 108.800 -0.080 0.000 2.205 195 G HA2 -0.177 3.784 3.960 0.002 0.000 0.180 195 G HA3 -0.177 3.784 3.960 0.002 0.000 0.180 195 G C 0.589 175.419 174.900 -0.117 0.000 1.004 195 G CA 0.167 45.221 45.100 -0.077 0.000 0.670 195 G HN 0.348 nan 8.290 nan 0.000 0.496 196 L N 0.759 121.873 121.223 -0.182 0.000 2.270 196 L HA 0.537 4.878 4.340 0.002 0.000 0.210 196 L C 1.002 177.704 176.870 -0.282 0.000 1.104 196 L CA 1.112 55.786 54.840 -0.276 0.000 0.804 196 L CB 0.377 42.173 42.059 -0.438 0.000 0.937 196 L HN 0.140 nan 8.230 nan 0.000 0.450 197 V N -1.119 118.663 119.914 -0.220 0.000 2.628 197 V HA 0.281 4.402 4.120 0.002 0.000 0.306 197 V C 1.055 177.095 176.094 -0.090 0.000 1.045 197 V CA -0.201 62.001 62.300 -0.163 0.000 0.905 197 V CB 1.745 33.487 31.823 -0.135 0.000 0.997 197 V HN 0.117 nan 8.190 nan 0.000 0.436 198 S N 3.363 119.024 115.700 -0.065 0.000 2.345 198 S HA 0.137 4.609 4.470 0.002 0.000 0.219 198 S C 0.605 175.188 174.600 -0.028 0.000 1.031 198 S CA 0.909 59.085 58.200 -0.040 0.000 0.984 198 S CB 0.011 63.194 63.200 -0.030 0.000 0.874 198 S HN 0.728 nan 8.310 nan 0.000 0.451 199 R N -0.234 120.253 120.500 -0.022 0.000 2.668 199 R HA 0.592 4.934 4.340 0.002 0.000 0.272 199 R C -1.884 174.413 176.300 -0.004 0.000 1.019 199 R CA -0.502 55.590 56.100 -0.012 0.000 0.894 199 R CB 2.063 32.358 30.300 -0.007 0.000 1.228 199 R HN -0.047 nan 8.270 nan 0.000 0.460 200 V N 2.696 122.610 119.914 -0.000 0.000 2.435 200 V HA 0.565 4.687 4.120 0.002 0.000 0.290 200 V C -0.059 176.037 176.094 0.003 0.000 1.030 200 V CA -0.660 61.644 62.300 0.007 0.000 0.881 200 V CB 1.643 33.473 31.823 0.012 0.000 0.983 200 V HN 0.612 nan 8.190 nan 0.000 0.445 201 V N 2.916 122.831 119.914 0.002 0.000 3.040 201 V HA 0.758 4.880 4.120 0.002 0.000 0.312 201 V C -2.897 173.195 176.094 -0.004 0.000 1.115 201 V CA -3.084 59.215 62.300 -0.001 0.000 0.998 201 V CB 1.980 33.804 31.823 0.000 0.000 1.042 201 V HN 0.636 nan 8.190 nan 0.000 0.433 202 P HA 0.206 nan 4.420 nan 0.000 0.266 202 P C 0.807 178.101 177.300 -0.011 0.000 1.195 202 P CA 0.765 63.860 63.100 -0.009 0.000 0.768 202 P CB 0.899 32.596 31.700 -0.006 0.000 0.838 203 A N 3.511 126.321 122.820 -0.018 0.000 1.917 203 A HA -0.241 4.081 4.320 0.002 0.000 0.219 203 A C 1.671 179.247 177.584 -0.013 0.000 1.182 203 A CA 1.966 53.990 52.037 -0.022 0.000 0.633 203 A CB -1.174 17.806 19.000 -0.033 0.000 0.819 203 A HN 0.487 nan 8.150 nan 0.000 0.448 204 D N 0.033 120.427 120.400 -0.010 0.000 2.264 204 D HA -0.074 4.567 4.640 0.002 0.000 0.208 204 D C 0.552 176.851 176.300 -0.001 0.000 0.966 204 D CA 1.090 55.087 54.000 -0.005 0.000 0.864 204 D CB -0.223 40.574 40.800 -0.005 0.000 0.933 204 D HN 0.443 nan 8.370 nan 0.000 0.499 205 D N -0.268 120.132 120.400 -0.001 0.000 2.369 205 D HA 0.009 4.651 4.640 0.002 0.000 0.211 205 D C 1.999 178.302 176.300 0.005 0.000 1.077 205 D CA -0.219 53.782 54.000 0.002 0.000 0.842 205 D CB 0.320 41.121 40.800 0.002 0.000 0.947 205 D HN 0.110 nan 8.370 nan 0.000 0.509 206 L N 0.697 121.922 121.223 0.003 0.000 1.970 206 L HA -0.152 4.189 4.340 0.002 0.000 0.212 206 L C 1.972 178.850 176.870 0.014 0.000 1.071 206 L CA 1.720 56.564 54.840 0.007 0.000 0.751 206 L CB -0.568 41.493 42.059 0.005 0.000 0.889 206 L HN -0.011 nan 8.230 nan 0.000 0.432 207 L N -0.951 120.282 121.223 0.017 0.000 2.093 207 L HA -0.181 4.160 4.340 0.002 0.000 0.208 207 L C 2.494 179.375 176.870 0.018 0.000 1.085 207 L CA 1.626 56.479 54.840 0.021 0.000 0.755 207 L CB -1.086 40.986 42.059 0.022 0.000 0.904 207 L HN 0.547 nan 8.230 nan 0.000 0.435 208 T N -3.762 110.800 114.554 0.014 0.000 2.821 208 T HA -0.117 4.234 4.350 0.002 0.000 0.267 208 T C 1.708 176.416 174.700 0.014 0.000 1.046 208 T CA 0.705 62.813 62.100 0.014 0.000 1.139 208 T CB -0.155 68.720 68.868 0.011 0.000 0.871 208 T HN 0.206 nan 8.240 nan 0.000 0.454 209 E N 1.799 122.007 120.200 0.012 0.000 2.072 209 E HA 0.047 4.399 4.350 0.002 0.000 0.191 209 E C 2.680 179.288 176.600 0.014 0.000 0.985 209 E CA 1.263 57.670 56.400 0.012 0.000 0.801 209 E CB -0.701 29.004 29.700 0.008 0.000 0.750 209 E HN 0.667 nan 8.360 nan 0.000 0.452 210 A N 1.653 124.483 122.820 0.016 0.000 1.902 210 A HA -0.196 4.126 4.320 0.002 0.000 0.217 210 A C 2.196 179.792 177.584 0.021 0.000 1.181 210 A CA 1.494 53.543 52.037 0.019 0.000 0.623 210 A CB -0.457 18.560 19.000 0.027 0.000 0.818 210 A HN 0.110 nan 8.150 nan 0.000 0.443 211 R N -0.609 119.904 120.500 0.021 0.000 2.092 211 R HA -0.018 4.323 4.340 0.002 0.000 0.231 211 R C 2.452 178.764 176.300 0.020 0.000 1.119 211 R CA 1.061 57.174 56.100 0.021 0.000 0.970 211 R CB -0.418 29.894 30.300 0.020 0.000 0.864 211 R HN 0.517 nan 8.270 nan 0.000 0.440 212 A N 0.432 123.263 122.820 0.019 0.000 1.898 212 A HA -0.136 4.185 4.320 0.002 0.000 0.216 212 A C 2.141 179.737 177.584 0.020 0.000 1.181 212 A CA 1.819 53.868 52.037 0.020 0.000 0.620 212 A CB -0.742 18.269 19.000 0.018 0.000 0.819 212 A HN 0.235 nan 8.150 nan 0.000 0.442 213 T N 0.296 114.861 114.554 0.017 0.000 2.708 213 T HA -0.010 4.342 4.350 0.002 0.000 0.266 213 T C 2.237 176.948 174.700 0.017 0.000 1.037 213 T CA 1.588 63.698 62.100 0.016 0.000 1.146 213 T CB -0.454 68.421 68.868 0.012 0.000 0.865 213 T HN 0.586 nan 8.240 nan 0.000 0.435 214 A N 1.286 124.117 122.820 0.018 0.000 1.902 214 A HA -0.129 4.193 4.320 0.002 0.000 0.217 214 A C 2.555 180.150 177.584 0.019 0.000 1.181 214 A CA 2.092 54.139 52.037 0.017 0.000 0.623 214 A CB -1.273 17.738 19.000 0.018 0.000 0.818 214 A HN 0.470 nan 8.150 nan 0.000 0.443 215 T N -0.195 114.373 114.554 0.023 0.000 2.684 215 T HA -0.137 4.214 4.350 0.002 0.000 0.267 215 T C 2.038 176.759 174.700 0.036 0.000 1.036 215 T CA 1.996 64.113 62.100 0.029 0.000 1.148 215 T CB -0.627 68.258 68.868 0.030 0.000 0.863 215 T HN 0.556 nan 8.240 nan 0.000 0.436 216 T N 2.142 116.716 114.554 0.033 0.000 2.684 216 T HA -0.042 4.309 4.350 0.002 0.000 0.267 216 T C 1.972 176.694 174.700 0.036 0.000 1.036 216 T CA 1.159 63.282 62.100 0.039 0.000 1.148 216 T CB -0.465 68.423 68.868 0.032 0.000 0.863 216 T HN 0.331 nan 8.240 nan 0.000 0.436 217 I N 1.642 122.226 120.570 0.022 0.000 2.252 217 I HA -0.159 4.013 4.170 0.002 0.000 0.245 217 I C 2.729 178.851 176.117 0.008 0.000 1.102 217 I CA 1.363 62.670 61.300 0.010 0.000 1.385 217 I CB -0.433 37.569 38.000 0.003 0.000 1.064 217 I HN 0.317 nan 8.210 nan 0.000 0.414 218 S N 0.058 115.766 115.700 0.013 0.000 2.474 218 S HA -0.168 4.303 4.470 0.002 0.000 0.235 218 S C 1.752 176.378 174.600 0.045 0.000 0.997 218 S CA 0.769 58.971 58.200 0.004 0.000 0.949 218 S CB -0.288 62.914 63.200 0.003 0.000 0.766 218 S HN 0.530 nan 8.310 nan 0.000 0.517 219 Q N -0.111 119.737 119.800 0.080 0.000 2.392 219 Q HA 0.279 4.620 4.340 0.002 0.000 0.203 219 Q C 0.067 176.185 176.000 0.197 0.000 0.917 219 Q CA -0.042 55.853 55.803 0.153 0.000 0.939 219 Q CB 0.089 28.906 28.738 0.131 0.000 1.063 219 Q HN 0.506 nan 8.270 nan 0.000 0.516 220 M N 0.426 120.074 119.600 0.080 0.000 2.198 220 M HA 0.049 4.530 4.480 0.002 0.000 0.315 220 M C 0.610 176.802 176.300 -0.180 0.000 1.134 220 M CA 0.056 55.314 55.300 -0.070 0.000 1.171 220 M CB 0.360 32.904 32.600 -0.092 0.000 1.413 220 M HN -0.068 nan 8.290 nan 0.000 0.467 221 S N 1.020 116.287 115.700 -0.723 0.000 2.575 221 S HA 0.148 4.619 4.470 0.002 0.000 0.295 221 S C 1.201 175.739 174.600 -0.103 0.000 1.267 221 S CA 0.187 58.071 58.200 -0.527 0.000 1.074 221 S CB 0.282 63.018 63.200 -0.773 0.000 0.829 221 S HN 0.667 nan 8.310 nan 0.000 0.497 222 A N 4.745 127.665 122.820 0.167 0.000 1.930 222 A HA -0.007 4.315 4.320 0.002 0.000 0.217 222 A C 2.515 180.086 177.584 -0.022 0.000 1.175 222 A CA 1.845 53.876 52.037 -0.009 0.000 0.627 222 A CB -1.177 17.750 19.000 -0.122 0.000 0.815 222 A HN 0.879 nan 8.150 nan 0.000 0.443 223 S N -0.547 115.148 115.700 -0.008 0.000 2.355 223 S HA 0.008 4.479 4.470 0.002 0.000 0.222 223 S C 2.227 176.792 174.600 -0.060 0.000 1.031 223 S CA 1.433 59.615 58.200 -0.030 0.000 0.993 223 S CB -0.451 62.732 63.200 -0.028 0.000 0.859 223 S HN 0.779 nan 8.310 nan 0.000 0.453 224 A N 1.339 124.094 122.820 -0.109 0.000 1.902 224 A HA 0.147 4.468 4.320 0.002 0.000 0.217 224 A C 2.419 179.958 177.584 -0.074 0.000 1.181 224 A CA 1.925 53.894 52.037 -0.114 0.000 0.623 224 A CB -1.323 17.566 19.000 -0.185 0.000 0.818 224 A HN 0.709 nan 8.150 nan 0.000 0.443 225 A N -0.437 122.335 122.820 -0.079 0.000 1.930 225 A HA -0.132 4.189 4.320 0.002 0.000 0.217 225 A C 2.249 179.819 177.584 -0.024 0.000 1.175 225 A CA 1.429 53.436 52.037 -0.049 0.000 0.627 225 A CB -0.442 18.526 19.000 -0.053 0.000 0.815 225 A HN 0.540 nan 8.150 nan 0.000 0.443 226 R N -1.107 119.381 120.500 -0.022 0.000 2.081 226 R HA -0.063 4.279 4.340 0.002 0.000 0.235 226 R C 2.274 178.584 176.300 0.017 0.000 1.131 226 R CA 1.735 57.835 56.100 -0.002 0.000 0.960 226 R CB -0.377 29.923 30.300 -0.001 0.000 0.856 226 R HN 0.545 nan 8.270 nan 0.000 0.436 227 M N -0.201 119.407 119.600 0.013 0.000 2.117 227 M HA -0.120 4.362 4.480 0.002 0.000 0.262 227 M C 2.526 178.857 176.300 0.051 0.000 1.065 227 M CA 1.685 57.009 55.300 0.039 0.000 1.114 227 M CB -0.286 32.325 32.600 0.019 0.000 1.361 227 M HN 0.234 nan 8.290 nan 0.000 0.408 228 A N 0.582 123.416 122.820 0.025 0.000 1.877 228 A HA -0.220 4.101 4.320 0.002 0.000 0.216 228 A C 2.137 179.736 177.584 0.025 0.000 1.186 228 A CA 2.078 54.129 52.037 0.023 0.000 0.620 228 A CB -0.704 18.297 19.000 0.003 0.000 0.822 228 A HN 0.479 nan 8.150 nan 0.000 0.443 229 K N -0.149 120.264 120.400 0.021 0.000 2.026 229 K HA -0.227 4.095 4.320 0.002 0.000 0.208 229 K C 2.054 178.674 176.600 0.033 0.000 1.048 229 K CA 1.818 58.120 56.287 0.024 0.000 0.929 229 K CB -0.228 32.284 32.500 0.019 0.000 0.713 229 K HN 0.600 nan 8.250 nan 0.000 0.439 230 E N -0.128 120.099 120.200 0.045 0.000 2.077 230 E HA -0.198 4.154 4.350 0.002 0.000 0.193 230 E C 1.790 178.410 176.600 0.033 0.000 0.989 230 E CA 1.098 57.529 56.400 0.051 0.000 0.800 230 E CB -0.152 29.611 29.700 0.105 0.000 0.746 230 E HN 0.457 nan 8.360 nan 0.000 0.452 231 A N 0.445 123.313 122.820 0.081 0.000 1.877 231 A HA -0.143 4.178 4.320 0.002 0.000 0.216 231 A C 2.418 179.989 177.584 -0.021 0.000 1.186 231 A CA 1.496 53.577 52.037 0.072 0.000 0.620 231 A CB -0.747 18.314 19.000 0.102 0.000 0.822 231 A HN 0.229 nan 8.150 nan 0.000 0.443 232 V N 1.103 121.008 119.914 -0.015 0.000 2.332 232 V HA -0.276 3.846 4.120 0.002 0.000 0.248 232 V C 2.259 178.324 176.094 -0.047 0.000 1.055 232 V CA 2.160 64.436 62.300 -0.041 0.000 1.038 232 V CB -0.986 30.839 31.823 0.003 0.000 0.651 232 V HN 0.552 nan 8.190 nan 0.000 0.450 233 N N 0.188 118.899 118.700 0.019 0.000 2.289 233 N HA -0.130 4.611 4.740 0.002 0.000 0.184 233 N C 1.855 177.367 175.510 0.002 0.000 1.016 233 N CA 0.902 54.005 53.050 0.089 0.000 0.872 233 N CB -0.323 38.199 38.487 0.059 0.000 0.973 233 N HN 0.431 nan 8.380 nan 0.000 0.433 234 R N 0.774 121.191 120.500 -0.138 0.000 2.189 234 R HA 0.065 4.406 4.340 0.002 0.000 0.223 234 R C 1.812 177.987 176.300 -0.208 0.000 1.092 234 R CA 0.627 56.595 56.100 -0.219 0.000 0.989 234 R CB -0.634 29.450 30.300 -0.360 0.000 0.876 234 R HN 0.171 nan 8.270 nan 0.000 0.457 235 A N 0.415 123.046 122.820 -0.314 0.000 2.131 235 A HA -0.109 4.213 4.320 0.002 0.000 0.220 235 A C 1.170 178.395 177.584 -0.597 0.000 1.158 235 A CA 1.054 52.795 52.037 -0.494 0.000 0.665 235 A CB -0.439 18.155 19.000 -0.675 0.000 0.795 235 A HN 0.214 nan 8.150 nan 0.000 0.460 236 F N -0.875 119.040 119.950 -0.058 0.000 2.678 236 F HA 0.242 4.770 4.527 0.003 0.000 0.305 236 F C 1.496 177.268 175.800 -0.047 0.000 1.090 236 F CA 0.043 58.014 58.000 -0.048 0.000 1.272 236 F CB 0.528 39.501 39.000 -0.045 0.000 1.060 236 F HN 0.142 nan 8.300 nan 0.000 0.576 237 E N -0.309 119.917 120.200 0.043 0.000 2.539 237 E HA 0.208 4.560 4.350 0.002 0.000 0.215 237 E C 0.506 177.099 176.600 -0.012 0.000 0.965 237 E CA 0.404 56.814 56.400 0.016 0.000 1.019 237 E CB 0.627 30.316 29.700 -0.019 0.000 1.059 237 E HN 0.315 nan 8.360 nan 0.000 0.496 238 S N -0.328 115.353 115.700 -0.031 0.000 2.672 238 S HA 0.377 4.848 4.470 0.002 0.000 0.271 238 S C -0.133 174.448 174.600 -0.031 0.000 1.171 238 S CA -0.615 57.570 58.200 -0.026 0.000 0.817 238 S CB 1.313 64.494 63.200 -0.032 0.000 1.150 238 S HN 0.008 nan 8.310 nan 0.000 0.478 239 S N 0.391 116.079 115.700 -0.019 0.000 2.573 239 S HA 0.223 4.694 4.470 0.002 0.000 0.277 239 S C 1.188 175.768 174.600 -0.033 0.000 1.346 239 S CA -0.260 57.928 58.200 -0.021 0.000 1.034 239 S CB 0.230 63.424 63.200 -0.010 0.000 0.879 239 S HN 1.263 nan 8.310 nan 0.000 0.528 240 L N 2.527 123.727 121.223 -0.039 0.000 2.043 240 L HA -0.097 4.244 4.340 0.002 0.000 0.212 240 L C 2.466 179.319 176.870 -0.029 0.000 1.075 240 L CA 2.218 57.030 54.840 -0.046 0.000 0.752 240 L CB -1.540 40.492 42.059 -0.045 0.000 0.891 240 L HN 0.875 nan 8.230 nan 0.000 0.432 241 S N -0.421 115.269 115.700 -0.017 0.000 2.365 241 S HA -0.188 4.283 4.470 0.002 0.000 0.225 241 S C 1.807 176.410 174.600 0.004 0.000 1.039 241 S CA 1.526 59.722 58.200 -0.007 0.000 1.033 241 S CB -0.357 62.842 63.200 -0.002 0.000 0.887 241 S HN 0.542 nan 8.310 nan 0.000 0.447 242 E N 0.694 120.899 120.200 0.007 0.000 2.072 242 E HA -0.033 4.318 4.350 0.002 0.000 0.191 242 E C 2.376 179.002 176.600 0.044 0.000 0.985 242 E CA 0.974 57.391 56.400 0.028 0.000 0.801 242 E CB -0.835 28.878 29.700 0.022 0.000 0.750 242 E HN 0.542 nan 8.360 nan 0.000 0.452 243 G N 1.409 110.212 108.800 0.005 0.000 2.440 243 G HA2 -0.227 3.735 3.960 0.002 0.000 0.218 243 G HA3 -0.227 3.735 3.960 0.002 0.000 0.218 243 G C 1.764 176.686 174.900 0.036 0.000 1.154 243 G CA 0.584 45.683 45.100 -0.002 0.000 0.767 243 G HN 0.167 nan 8.290 nan 0.000 0.552 244 L N -0.417 120.810 121.223 0.007 0.000 2.046 244 L HA -0.036 4.306 4.340 0.002 0.000 0.208 244 L C 2.692 179.568 176.870 0.010 0.000 1.077 244 L CA 0.613 55.450 54.840 -0.004 0.000 0.747 244 L CB -0.425 41.622 42.059 -0.020 0.000 0.896 244 L HN 0.243 nan 8.230 nan 0.000 0.432 245 L N -1.058 120.182 121.223 0.029 0.000 2.046 245 L HA -0.263 4.079 4.340 0.002 0.000 0.208 245 L C 2.458 179.348 176.870 0.032 0.000 1.077 245 L CA 1.736 56.591 54.840 0.025 0.000 0.747 245 L CB -0.723 41.357 42.059 0.036 0.000 0.896 245 L HN 0.151 nan 8.230 nan 0.000 0.432 246 Y N 0.468 120.751 120.300 -0.027 0.000 2.097 246 Y HA -0.312 4.240 4.550 0.002 0.000 0.282 246 Y C 2.719 178.603 175.900 -0.025 0.000 1.152 246 Y CA 2.370 60.458 58.100 -0.020 0.000 1.136 246 Y CB -0.170 38.280 38.460 -0.016 0.000 0.975 246 Y HN 0.447 nan 8.280 nan 0.000 0.498 247 E N 0.230 120.543 120.200 0.189 0.000 2.058 247 E HA -0.322 4.030 4.350 0.002 0.000 0.194 247 E C 2.463 179.055 176.600 -0.013 0.000 0.997 247 E CA 1.476 57.935 56.400 0.099 0.000 0.801 247 E CB -0.296 29.431 29.700 0.045 0.000 0.746 247 E HN 0.477 nan 8.360 nan 0.000 0.450 248 R N -0.032 120.419 120.500 -0.082 0.000 2.081 248 R HA -0.097 4.244 4.340 0.002 0.000 0.235 248 R C 2.475 178.539 176.300 -0.394 0.000 1.131 248 R CA 1.148 57.126 56.100 -0.204 0.000 0.960 248 R CB 0.015 30.195 30.300 -0.200 0.000 0.856 248 R HN 0.038 nan 8.270 nan 0.000 0.436 249 R N 0.351 120.690 120.500 -0.270 0.000 2.092 249 R HA -0.095 4.247 4.340 0.002 0.000 0.231 249 R C 2.191 178.405 176.300 -0.143 0.000 1.119 249 R CA 0.758 56.733 56.100 -0.208 0.000 0.970 249 R CB -0.751 29.454 30.300 -0.158 0.000 0.864 249 R HN 0.244 nan 8.270 nan 0.000 0.440 250 L N 0.279 121.392 121.223 -0.184 0.000 2.056 250 L HA -0.104 4.238 4.340 0.002 0.000 0.207 250 L C 2.107 178.994 176.870 0.029 0.000 1.078 250 L CA 1.377 56.151 54.840 -0.109 0.000 0.749 250 L CB -0.704 41.291 42.059 -0.108 0.000 0.901 250 L HN 0.016 nan 8.230 nan 0.000 0.433 251 F N -0.011 119.892 119.950 -0.079 0.000 2.095 251 F HA -0.280 4.248 4.527 0.002 0.000 0.298 251 F C 2.475 178.417 175.800 0.237 0.000 1.104 251 F CA 2.152 60.164 58.000 0.020 0.000 1.232 251 F CB -0.537 38.466 39.000 0.005 0.000 0.987 251 F HN 0.314 nan 8.300 nan 0.000 0.475 252 H N -1.101 118.066 119.070 0.161 0.000 2.352 252 H HA -0.163 4.394 4.556 0.002 0.000 0.299 252 H C 2.546 177.930 175.328 0.094 0.000 1.097 252 H CA 1.293 57.411 56.048 0.117 0.000 1.311 252 H CB -0.316 29.490 29.762 0.074 0.000 1.377 252 H HN 0.377 nan 8.280 nan 0.000 0.504 253 S N 0.765 116.546 115.700 0.135 0.000 2.447 253 S HA -0.052 4.419 4.470 0.002 0.000 0.233 253 S C 2.321 176.907 174.600 -0.023 0.000 1.006 253 S CA 0.517 58.746 58.200 0.048 0.000 0.957 253 S CB -0.162 63.041 63.200 0.004 0.000 0.773 253 S HN 0.459 nan 8.310 nan 0.000 0.507 254 A N 0.975 123.724 122.820 -0.119 0.000 2.024 254 A HA 0.098 4.420 4.320 0.002 0.000 0.220 254 A C 1.662 179.008 177.584 -0.398 0.000 1.164 254 A CA 1.127 52.987 52.037 -0.295 0.000 0.643 254 A CB -1.069 17.657 19.000 -0.457 0.000 0.806 254 A HN 0.596 nan 8.150 nan 0.000 0.451 255 F N -0.376 119.468 119.950 -0.177 0.000 2.699 255 F HA 0.112 4.641 4.527 0.003 0.000 0.298 255 F C 2.281 178.034 175.800 -0.079 0.000 1.154 255 F CA 0.637 58.553 58.000 -0.139 0.000 1.457 255 F CB -0.033 38.867 39.000 -0.167 0.000 1.106 255 F HN 0.253 nan 8.300 nan 0.000 0.585 256 A N -0.509 122.337 122.820 0.044 0.000 2.251 256 A HA 0.092 4.414 4.320 0.002 0.000 0.209 256 A C 1.124 178.704 177.584 -0.007 0.000 1.187 256 A CA 0.522 52.572 52.037 0.022 0.000 0.823 256 A CB -0.987 18.023 19.000 0.018 0.000 0.846 256 A HN 0.217 nan 8.150 nan 0.000 0.486 257 T N -3.368 111.160 114.554 -0.044 0.000 2.907 257 T HA 0.424 4.775 4.350 0.002 0.000 0.284 257 T C 0.511 175.196 174.700 -0.024 0.000 1.004 257 T CA -0.345 61.731 62.100 -0.041 0.000 1.063 257 T CB 1.483 70.309 68.868 -0.070 0.000 0.992 257 T HN 0.326 nan 8.240 nan 0.000 0.483 258 E N 0.979 121.178 120.200 -0.001 0.000 2.110 258 E HA -0.158 4.194 4.350 0.002 0.000 0.193 258 E C 1.207 177.832 176.600 0.042 0.000 0.988 258 E CA 1.221 57.631 56.400 0.017 0.000 0.804 258 E CB 0.006 29.717 29.700 0.019 0.000 0.745 258 E HN 0.666 nan 8.360 nan 0.000 0.458 259 D N 0.254 120.687 120.400 0.055 0.000 2.219 259 D HA -0.156 4.485 4.640 0.002 0.000 0.205 259 D C 1.880 178.251 176.300 0.118 0.000 0.970 259 D CA 0.651 54.747 54.000 0.161 0.000 0.851 259 D CB -0.151 40.680 40.800 0.052 0.000 0.943 259 D HN 0.120 nan 8.370 nan 0.000 0.488 260 Q N 0.674 120.454 119.800 -0.034 0.000 2.079 260 Q HA -0.129 4.212 4.340 0.002 0.000 0.200 260 Q C 2.020 178.006 176.000 -0.023 0.000 0.974 260 Q CA 1.307 57.037 55.803 -0.121 0.000 0.840 260 Q CB -0.250 28.273 28.738 -0.359 0.000 0.898 260 Q HN 0.157 nan 8.270 nan 0.000 0.430 261 S N 0.269 115.975 115.700 0.009 0.000 2.356 261 S HA -0.199 4.272 4.470 0.002 0.000 0.223 261 S C 1.839 176.469 174.600 0.050 0.000 1.032 261 S CA 1.712 59.937 58.200 0.042 0.000 1.005 261 S CB -0.261 62.960 63.200 0.036 0.000 0.867 261 S HN 0.503 nan 8.310 nan 0.000 0.449 262 E N 0.712 120.942 120.200 0.051 0.000 2.072 262 E HA 0.023 4.374 4.350 0.002 0.000 0.191 262 E C 2.062 178.671 176.600 0.014 0.000 0.985 262 E CA 1.733 58.139 56.400 0.009 0.000 0.801 262 E CB -1.229 28.452 29.700 -0.032 0.000 0.750 262 E HN 0.487 nan 8.360 nan 0.000 0.452 263 G N 0.486 109.380 108.800 0.157 0.000 2.446 263 G HA2 -0.279 3.683 3.960 0.002 0.000 0.217 263 G HA3 -0.279 3.683 3.960 0.002 0.000 0.217 263 G C 1.669 176.662 174.900 0.155 0.000 1.168 263 G CA 1.294 46.531 45.100 0.228 0.000 0.771 263 G HN 0.288 nan 8.290 nan 0.000 0.551 264 M N 0.539 120.215 119.600 0.128 0.000 2.200 264 M HA 0.121 4.602 4.480 0.002 0.000 0.265 264 M C 3.064 179.469 176.300 0.174 0.000 1.066 264 M CA 1.073 56.465 55.300 0.153 0.000 1.127 264 M CB -0.148 32.527 32.600 0.126 0.000 1.379 264 M HN 0.310 nan 8.290 nan 0.000 0.420 265 A N 0.746 123.629 122.820 0.106 0.000 1.902 265 A HA -0.074 4.248 4.320 0.002 0.000 0.217 265 A C 2.384 180.001 177.584 0.056 0.000 1.181 265 A CA 1.987 54.066 52.037 0.070 0.000 0.623 265 A CB -0.920 18.100 19.000 0.034 0.000 0.818 265 A HN 0.480 nan 8.150 nan 0.000 0.443 266 A N -1.256 121.590 122.820 0.042 0.000 1.902 266 A HA -0.050 4.272 4.320 0.002 0.000 0.217 266 A C 2.056 179.680 177.584 0.066 0.000 1.181 266 A CA 1.638 53.682 52.037 0.013 0.000 0.623 266 A CB -0.711 18.257 19.000 -0.054 0.000 0.818 266 A HN 0.694 nan 8.150 nan 0.000 0.443 267 F N 0.593 120.542 119.950 -0.001 0.000 2.102 267 F HA -0.137 4.391 4.527 0.002 0.000 0.298 267 F C 1.942 177.751 175.800 0.014 0.000 1.105 267 F CA 1.772 59.782 58.000 0.016 0.000 1.239 267 F CB -0.251 38.772 39.000 0.038 0.000 0.991 267 F HN 0.171 nan 8.300 nan 0.000 0.474 268 I N 0.204 120.807 120.570 0.056 0.000 2.286 268 I HA -0.256 3.915 4.170 0.002 0.000 0.248 268 I C 1.703 177.756 176.117 -0.106 0.000 1.115 268 I CA 1.623 62.896 61.300 -0.046 0.000 1.392 268 I CB -0.456 37.587 38.000 0.073 0.000 1.065 268 I HN 0.187 nan 8.210 nan 0.000 0.418 269 E N 0.831 120.991 120.200 -0.066 0.000 2.489 269 E HA -0.010 4.341 4.350 0.002 0.000 0.193 269 E C -0.278 176.270 176.600 -0.087 0.000 1.057 269 E CA -0.078 56.284 56.400 -0.063 0.000 0.866 269 E CB 0.300 29.979 29.700 -0.035 0.000 0.916 269 E HN 0.155 nan 8.360 nan 0.000 0.500 270 K N 0.733 121.052 120.400 -0.135 0.000 3.150 270 K HA -0.221 4.101 4.320 0.002 0.000 0.267 270 K C -0.321 176.233 176.600 -0.076 0.000 1.028 270 K CA 0.904 57.112 56.287 -0.132 0.000 0.753 270 K CB -2.077 30.349 32.500 -0.122 0.000 1.288 270 K HN 0.443 nan 8.250 nan 0.000 0.473 271 R N -2.142 118.323 120.500 -0.059 0.000 2.855 271 R HA 0.780 5.121 4.340 0.002 0.000 0.266 271 R C -0.683 175.591 176.300 -0.044 0.000 1.034 271 R CA -0.645 55.427 56.100 -0.047 0.000 0.944 271 R CB 1.273 31.543 30.300 -0.050 0.000 1.219 271 R HN 0.034 nan 8.270 nan 0.000 0.474 272 A N 2.133 124.921 122.820 -0.052 0.000 2.409 272 A HA 0.403 4.725 4.320 0.002 0.000 0.262 272 A C -2.008 175.488 177.584 -0.147 0.000 1.113 272 A CA -1.485 50.510 52.037 -0.069 0.000 0.790 272 A CB -0.234 18.733 19.000 -0.054 0.000 1.046 272 A HN 0.589 nan 8.150 nan 0.000 0.496 273 P HA 0.149 nan 4.420 nan 0.000 0.271 273 P C -1.090 175.870 177.300 -0.566 0.000 1.216 273 P CA -0.038 62.750 63.100 -0.519 0.000 0.776 273 P CB 0.726 31.859 31.700 -0.945 0.000 0.881 274 Q N 2.445 121.947 119.800 -0.498 0.000 2.560 274 Q HA 0.329 4.671 4.340 0.002 0.000 0.238 274 Q C -0.532 175.264 176.000 -0.341 0.000 1.079 274 Q CA -0.422 55.184 55.803 -0.328 0.000 0.866 274 Q CB 0.026 28.660 28.738 -0.173 0.000 1.153 274 Q HN 0.369 nan 8.270 nan 0.000 0.530 275 F N 1.014 120.880 119.950 -0.139 0.000 2.429 275 F HA 0.114 4.642 4.527 0.002 0.000 0.348 275 F C 1.844 177.389 175.800 -0.425 0.000 1.109 275 F CA -0.039 57.803 58.000 -0.262 0.000 1.232 275 F CB 0.872 39.697 39.000 -0.292 0.000 1.157 275 F HN 0.313 nan 8.300 nan 0.000 0.564 276 T N -2.662 111.791 114.554 -0.168 0.000 3.010 276 T HA 0.106 4.457 4.350 0.002 0.000 0.257 276 T C -0.042 174.565 174.700 -0.155 0.000 1.020 276 T CA 0.128 62.122 62.100 -0.177 0.000 0.938 276 T CB -0.374 68.471 68.868 -0.038 0.000 1.049 276 T HN 0.668 nan 8.240 nan 0.000 0.522 277 H N 1.915 121.037 119.070 0.086 0.000 2.944 277 H HA -0.111 4.446 4.556 0.003 0.000 0.313 277 H C 0.261 175.595 175.328 0.010 0.000 1.293 277 H CA 1.202 57.263 56.048 0.022 0.000 1.173 277 H CB -1.933 27.840 29.762 0.019 0.000 1.420 277 H HN 0.835 nan 8.280 nan 0.000 0.432 278 R N 0.000 120.537 120.500 0.062 0.000 2.786 278 R HA 0.000 4.341 4.340 0.002 0.000 0.208 278 R CA 0.000 56.122 56.100 0.037 0.000 0.921 278 R CB 0.000 30.323 30.300 0.038 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535