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 3mf0_1_A DATA FIRST_RESID 102 DATA SEQUENCE SASEFDRPLR PIVVKDSEGT VSFLSDXXXX XXXXXXXXXX XXXXGDQSSR DATA SEQUENCE LLELVKDISS HLDVTALCHK IFLHIHGLIS ADRYSLFLVC EDSSNDKFLI DATA SEQUENCE SRLFDVAEGS TLEEVSNNCI RLEWNKGIVG HVAALGEPLN IKDAYEDPRF DATA SEQUENCE NAEVDQITGY KTQSILCMPI KNHREEVVGV AQAINKKSGN GGTFTEKDEK DATA SEQUENCE DFAAYLAFCG IVLHNAQLYE TSLLENKRNQ VLLDLASLIF EEQQSLEVIL DATA SEQUENCE KKIAATIISF MQVQKCTIFI VDEDCSDSFS SVFHMECEEL EKSXXXXXXX DATA SEQUENCE XXXXXINYMY AQYVKNTMEP LNIPDVSKDK RFPWXXXXXX XXXXQCIRSL DATA SEQUENCE LCTPIKNGKK NKVIGVCQLV NKMEENTGKV KPFNRNDEQF LEAFVIFCGL DATA SEQUENCE GIQNTQMYEA VERAMAKR 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 102 S HA 0.000 nan 4.470 nan 0.000 0.327 102 S C 0.000 174.372 174.600 -0.379 0.000 1.055 102 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 102 S CB 0.000 63.116 63.200 -0.139 0.000 0.593 103 A N 1.317 123.514 122.820 -1.039 0.000 2.209 103 A HA 0.215 4.536 4.320 0.000 0.000 0.212 103 A C 1.898 179.340 177.584 -0.236 0.000 1.158 103 A CA 1.491 52.981 52.037 -0.912 0.000 0.742 103 A CB -0.996 17.254 19.000 -1.250 0.000 0.790 103 A HN 1.720 nan 8.150 nan 0.000 0.472 104 S N -1.563 113.983 115.700 -0.256 0.000 2.556 104 S HA 0.119 4.590 4.470 0.000 0.000 0.216 104 S C 1.195 175.692 174.600 -0.171 0.000 0.970 104 S CA 0.386 58.488 58.200 -0.162 0.000 0.912 104 S CB 0.088 63.200 63.200 -0.147 0.000 0.790 104 S HN 0.499 nan 8.310 nan 0.000 0.504 105 E N 0.408 120.418 120.200 -0.316 0.000 2.479 105 E HA 0.193 4.543 4.350 0.000 0.000 0.193 105 E C -0.321 176.000 176.600 -0.465 0.000 1.049 105 E CA 0.019 56.188 56.400 -0.384 0.000 0.870 105 E CB 0.026 29.462 29.700 -0.441 0.000 0.944 105 E HN 0.713 nan 8.360 nan 0.000 0.492 106 F N 0.331 120.277 119.950 -0.007 0.000 2.693 106 F HA 0.062 4.589 4.527 0.000 0.000 0.303 106 F C 1.020 176.833 175.800 0.021 0.000 1.143 106 F CA -0.072 57.945 58.000 0.028 0.000 1.389 106 F CB 0.399 39.446 39.000 0.079 0.000 1.060 106 F HN -0.147 nan 8.300 nan 0.000 0.535 107 D N 1.400 121.857 120.400 0.094 0.000 3.071 107 D HA 0.052 4.692 4.640 0.000 0.000 0.259 107 D C 0.635 176.978 176.300 0.072 0.000 1.331 107 D CA -0.258 53.792 54.000 0.083 0.000 0.861 107 D CB 0.082 40.911 40.800 0.048 0.000 1.059 107 D HN 0.206 nan 8.370 nan 0.000 0.486 108 R N -0.630 119.913 120.500 0.072 0.000 2.843 108 R HA 0.632 4.972 4.340 0.000 0.000 0.232 108 R C -2.651 173.683 176.300 0.056 0.000 1.305 108 R CA -1.824 54.303 56.100 0.045 0.000 1.096 108 R CB -0.611 29.705 30.300 0.027 0.000 1.455 108 R HN -0.080 nan 8.270 nan 0.000 0.520 109 P HA 0.244 nan 4.420 nan 0.000 0.281 109 P C -0.865 176.460 177.300 0.041 0.000 1.286 109 P CA -0.054 63.066 63.100 0.032 0.000 0.772 109 P CB 0.768 32.474 31.700 0.009 0.000 0.862 110 L N 3.123 124.376 121.223 0.051 0.000 2.309 110 L HA 0.590 4.931 4.340 0.000 0.000 0.261 110 L C 1.029 177.919 176.870 0.033 0.000 1.021 110 L CA -1.484 53.385 54.840 0.048 0.000 0.823 110 L CB 1.473 43.573 42.059 0.068 0.000 1.366 110 L HN 0.182 nan 8.230 nan 0.000 0.423 111 R N 0.463 120.978 120.500 0.025 0.000 2.784 111 R HA 0.214 4.554 4.340 0.000 0.000 0.266 111 R C -2.286 174.016 176.300 0.003 0.000 1.044 111 R CA -1.510 54.597 56.100 0.012 0.000 1.151 111 R CB -0.445 29.861 30.300 0.009 0.000 1.037 111 R HN 0.287 nan 8.270 nan 0.000 0.478 112 P HA -0.045 nan 4.420 nan 0.000 0.267 112 P C 0.405 177.672 177.300 -0.054 0.000 1.201 112 P CA 0.382 63.460 63.100 -0.036 0.000 0.775 112 P CB 0.410 32.077 31.700 -0.054 0.000 0.854 113 I N 0.573 121.093 120.570 -0.082 0.000 2.876 113 I HA -0.003 4.168 4.170 0.000 0.000 0.264 113 I C 1.067 177.052 176.117 -0.220 0.000 1.204 113 I CA 0.867 62.108 61.300 -0.098 0.000 1.485 113 I CB 0.273 38.213 38.000 -0.101 0.000 1.103 113 I HN 0.128 nan 8.210 nan 0.000 0.446 114 V N 0.164 119.911 119.914 -0.278 0.000 3.049 114 V HA 0.571 4.692 4.120 0.000 0.000 0.309 114 V C -1.371 174.573 176.094 -0.249 0.000 1.148 114 V CA -0.526 61.516 62.300 -0.431 0.000 0.990 114 V CB 2.814 34.276 31.823 -0.602 0.000 1.039 114 V HN -0.267 nan 8.190 nan 0.000 0.430 115 V N 5.491 125.269 119.914 -0.227 0.000 2.668 115 V HA 0.503 4.623 4.120 0.000 0.000 0.304 115 V C -0.296 175.733 176.094 -0.108 0.000 1.071 115 V CA -0.866 61.356 62.300 -0.129 0.000 0.894 115 V CB 2.113 33.883 31.823 -0.088 0.000 1.008 115 V HN 0.945 nan 8.190 nan 0.000 0.425 116 K N 2.173 122.524 120.400 -0.080 0.000 2.098 116 K HA 0.609 4.929 4.320 0.000 0.000 0.261 116 K C -1.144 175.432 176.600 -0.040 0.000 0.987 116 K CA -0.488 55.764 56.287 -0.060 0.000 0.916 116 K CB 1.224 33.694 32.500 -0.051 0.000 1.039 116 K HN 0.743 nan 8.250 nan 0.000 0.455 117 D N -0.237 120.144 120.400 -0.031 0.000 2.936 117 D HA 0.205 4.845 4.640 0.000 0.000 0.238 117 D C -1.624 174.666 176.300 -0.016 0.000 1.248 117 D CA -0.022 53.966 54.000 -0.021 0.000 0.903 117 D CB 1.193 41.984 40.800 -0.016 0.000 1.544 117 D HN 0.411 nan 8.370 nan 0.000 0.543 118 S N 2.537 118.229 115.700 -0.013 0.000 3.598 118 S HA -0.170 4.300 4.470 0.000 0.000 0.602 118 S C -0.437 174.157 174.600 -0.009 0.000 0.614 118 S CA 0.398 58.592 58.200 -0.009 0.000 1.417 118 S CB -0.820 62.376 63.200 -0.007 0.000 0.922 118 S HN 0.734 nan 8.310 nan 0.000 0.924 119 E N 0.234 120.429 120.200 -0.009 0.000 1.580 119 E HA -0.176 4.174 4.350 0.000 0.000 0.174 119 E C 1.000 177.592 176.600 -0.014 0.000 1.177 119 E CA 0.633 57.028 56.400 -0.010 0.000 0.512 119 E CB -1.174 28.522 29.700 -0.007 0.000 1.034 119 E HN 0.971 nan 8.360 nan 0.000 0.266 120 G N 3.502 112.291 108.800 -0.018 0.000 2.815 120 G HA2 -0.166 3.794 3.960 0.000 0.000 0.304 120 G HA3 -0.166 3.794 3.960 0.000 0.000 0.304 120 G C 0.554 175.437 174.900 -0.027 0.000 0.392 120 G CA 0.495 45.580 45.100 -0.026 0.000 1.202 120 G HN 0.453 nan 8.290 nan 0.000 0.200 121 T N -0.362 114.178 114.554 -0.023 0.000 2.867 121 T HA 0.283 4.633 4.350 0.000 0.000 0.297 121 T C 0.403 175.081 174.700 -0.036 0.000 0.989 121 T CA -0.778 61.308 62.100 -0.024 0.000 1.159 121 T CB 1.903 70.763 68.868 -0.013 0.000 0.928 121 T HN 0.364 nan 8.240 nan 0.000 0.538 122 V N 3.258 123.143 119.914 -0.049 0.000 2.481 122 V HA 0.680 4.801 4.120 0.000 0.000 0.286 122 V C 0.239 176.280 176.094 -0.089 0.000 1.042 122 V CA 0.007 62.255 62.300 -0.087 0.000 0.928 122 V CB 1.622 33.377 31.823 -0.114 0.000 0.986 122 V HN 1.272 nan 8.190 nan 0.000 0.462 123 S N 4.416 120.036 115.700 -0.133 0.000 2.651 123 S HA 0.564 5.035 4.470 0.000 0.000 0.279 123 S C -0.130 174.350 174.600 -0.201 0.000 1.148 123 S CA -0.431 57.730 58.200 -0.066 0.000 0.837 123 S CB 1.597 64.788 63.200 -0.015 0.000 1.138 123 S HN 0.431 nan 8.310 nan 0.000 0.478 124 F N 0.499 120.425 119.950 -0.040 0.000 2.622 124 F HA 0.463 4.990 4.527 0.000 0.000 0.288 124 F C 0.543 176.330 175.800 -0.020 0.000 1.120 124 F CA -0.109 57.870 58.000 -0.035 0.000 1.423 124 F CB 0.414 39.405 39.000 -0.015 0.000 1.127 124 F HN 0.402 nan 8.300 nan 0.000 0.588 125 L N -0.556 120.745 121.223 0.130 0.000 2.257 125 L HA 0.391 4.731 4.340 0.000 0.000 0.290 125 L C 0.645 177.539 176.870 0.040 0.000 1.044 125 L CA 0.326 55.221 54.840 0.092 0.000 0.810 125 L CB 0.973 43.083 42.059 0.084 0.000 1.193 125 L HN -0.095 nan 8.230 nan 0.000 0.425 126 S N 2.322 118.041 115.700 0.032 0.000 2.440 126 S HA 0.340 4.811 4.470 0.000 0.000 0.194 126 S C -0.355 174.251 174.600 0.010 0.000 0.952 126 S CA 0.363 58.569 58.200 0.011 0.000 0.898 126 S CB -0.019 63.188 63.200 0.011 0.000 0.875 126 S HN 0.935 nan 8.310 nan 0.000 0.581 147 D N 0.163 120.570 120.400 0.012 0.000 2.491 147 D HA 0.433 5.073 4.640 0.000 0.000 0.228 147 D C 1.493 177.800 176.300 0.011 0.000 1.183 147 D CA 0.213 54.218 54.000 0.008 0.000 0.827 147 D CB 0.488 41.293 40.800 0.007 0.000 0.989 147 D HN 0.322 nan 8.370 nan 0.000 0.494 148 Q N -1.480 118.330 119.800 0.017 0.000 2.618 148 Q HA 0.077 4.417 4.340 0.000 0.000 0.209 148 Q C 1.798 177.813 176.000 0.025 0.000 0.797 148 Q CA -0.097 55.720 55.803 0.023 0.000 0.888 148 Q CB 0.168 28.926 28.738 0.034 0.000 1.244 148 Q HN 0.052 nan 8.270 nan 0.000 0.626 149 S N 0.988 116.707 115.700 0.033 0.000 2.490 149 S HA -0.346 4.125 4.470 0.000 0.000 0.291 149 S C 1.904 176.506 174.600 0.004 0.000 1.182 149 S CA 2.179 60.396 58.200 0.027 0.000 1.215 149 S CB -0.684 62.533 63.200 0.028 0.000 1.176 149 S HN 0.571 nan 8.310 nan 0.000 0.440 150 S N 1.097 116.797 115.700 0.001 0.000 2.365 150 S HA -0.250 4.221 4.470 0.000 0.000 0.225 150 S C 1.826 176.412 174.600 -0.023 0.000 1.039 150 S CA 2.019 60.212 58.200 -0.012 0.000 1.033 150 S CB -0.434 62.761 63.200 -0.007 0.000 0.887 150 S HN 0.610 nan 8.310 nan 0.000 0.447 151 R N 0.833 121.324 120.500 -0.015 0.000 2.056 151 R HA 0.158 4.498 4.340 0.000 0.000 0.227 151 R C 2.436 178.715 176.300 -0.035 0.000 1.149 151 R CA 1.378 57.463 56.100 -0.025 0.000 0.937 151 R CB -1.129 29.161 30.300 -0.015 0.000 0.835 151 R HN 0.462 nan 8.270 nan 0.000 0.430 152 L N 0.485 121.705 121.223 -0.004 0.000 2.244 152 L HA -0.414 3.926 4.340 0.000 0.000 0.239 152 L C 2.262 179.065 176.870 -0.112 0.000 1.131 152 L CA 2.488 57.327 54.840 -0.001 0.000 0.854 152 L CB -0.800 41.278 42.059 0.032 0.000 0.951 152 L HN 0.460 nan 8.230 nan 0.000 0.449 153 L N -0.754 120.393 121.223 -0.128 0.000 1.956 153 L HA -0.322 4.018 4.340 0.000 0.000 0.216 153 L C 2.525 179.312 176.870 -0.138 0.000 1.073 153 L CA 2.113 56.851 54.840 -0.169 0.000 0.762 153 L CB -0.792 41.200 42.059 -0.111 0.000 0.889 153 L HN 0.424 nan 8.230 nan 0.000 0.433 154 E N 0.186 120.331 120.200 -0.091 0.000 2.187 154 E HA -0.263 4.087 4.350 0.000 0.000 0.199 154 E C 2.234 178.781 176.600 -0.089 0.000 1.004 154 E CA 1.232 57.587 56.400 -0.074 0.000 0.813 154 E CB -0.029 29.637 29.700 -0.056 0.000 0.736 154 E HN 0.426 nan 8.360 nan 0.000 0.468 155 L N -0.488 120.665 121.223 -0.117 0.000 2.034 155 L HA -0.145 4.195 4.340 0.000 0.000 0.203 155 L C 2.491 179.317 176.870 -0.073 0.000 1.074 155 L CA 0.674 55.425 54.840 -0.148 0.000 0.748 155 L CB -0.348 41.666 42.059 -0.075 0.000 0.905 155 L HN 0.047 nan 8.230 nan 0.000 0.439 156 V N 0.275 120.082 119.914 -0.178 0.000 2.439 156 V HA -0.381 3.739 4.120 0.000 0.000 0.253 156 V C 2.526 178.542 176.094 -0.130 0.000 1.074 156 V CA 1.954 64.099 62.300 -0.258 0.000 1.076 156 V CB -0.653 30.790 31.823 -0.634 0.000 0.664 156 V HN 0.429 nan 8.190 nan 0.000 0.461 157 K N -0.225 120.113 120.400 -0.102 0.000 2.057 157 K HA -0.232 4.088 4.320 0.000 0.000 0.206 157 K C 1.980 178.580 176.600 -0.000 0.000 1.050 157 K CA 1.804 58.057 56.287 -0.057 0.000 0.935 157 K CB -0.212 32.256 32.500 -0.053 0.000 0.715 157 K HN 0.452 nan 8.250 nan 0.000 0.439 158 D N 0.641 121.072 120.400 0.051 0.000 2.144 158 D HA -0.128 4.513 4.640 0.000 0.000 0.200 158 D C 1.809 178.262 176.300 0.255 0.000 0.978 158 D CA 1.281 55.373 54.000 0.152 0.000 0.833 158 D CB 0.009 40.948 40.800 0.232 0.000 0.961 158 D HN 0.421 nan 8.370 nan 0.000 0.470 159 I N -1.962 118.771 120.570 0.271 0.000 2.546 159 I HA -0.024 4.146 4.170 0.000 0.000 0.255 159 I C 2.177 178.410 176.117 0.194 0.000 1.163 159 I CA 0.591 62.073 61.300 0.303 0.000 1.457 159 I CB -0.360 37.783 38.000 0.238 0.000 1.092 159 I HN -0.210 nan 8.210 nan 0.000 0.434 160 S N 0.828 116.570 115.700 0.070 0.000 2.481 160 S HA -0.092 4.378 4.470 0.000 0.000 0.231 160 S C 2.080 176.668 174.600 -0.020 0.000 0.996 160 S CA 1.323 59.535 58.200 0.020 0.000 0.942 160 S CB -0.340 62.850 63.200 -0.017 0.000 0.768 160 S HN 0.763 nan 8.310 nan 0.000 0.520 161 S N 0.432 116.085 115.700 -0.079 0.000 2.548 161 S HA 0.083 4.554 4.470 0.000 0.000 0.215 161 S C 0.281 174.735 174.600 -0.242 0.000 0.976 161 S CA -0.268 57.825 58.200 -0.178 0.000 0.908 161 S CB -0.200 62.851 63.200 -0.247 0.000 0.781 161 S HN 0.454 nan 8.310 nan 0.000 0.519 162 H N 1.627 120.691 119.070 -0.011 0.000 2.723 162 H HA 0.309 4.866 4.556 0.000 0.000 0.294 162 H C 0.597 175.915 175.328 -0.017 0.000 1.079 162 H CA -0.225 55.818 56.048 -0.008 0.000 1.411 162 H CB 1.188 30.957 29.762 0.012 0.000 1.439 162 H HN 0.265 nan 8.280 nan 0.000 0.474 163 L N 2.015 123.275 121.223 0.061 0.000 2.607 163 L HA 0.026 4.366 4.340 0.000 0.000 0.228 163 L C 0.256 177.218 176.870 0.153 0.000 1.123 163 L CA 0.291 55.156 54.840 0.041 0.000 0.890 163 L CB 0.230 42.183 42.059 -0.176 0.000 1.103 163 L HN 0.472 nan 8.230 nan 0.000 0.468 164 D N -0.692 119.799 120.400 0.152 0.000 2.359 164 D HA 0.118 4.758 4.640 0.000 0.000 0.230 164 D C 1.083 177.422 176.300 0.065 0.000 1.118 164 D CA -0.151 53.922 54.000 0.121 0.000 0.844 164 D CB 1.704 42.564 40.800 0.101 0.000 1.059 164 D HN -0.208 nan 8.370 nan 0.000 0.493 165 V N 3.480 123.427 119.914 0.055 0.000 2.233 165 V HA -0.275 3.846 4.120 0.000 0.000 0.247 165 V C 2.347 178.448 176.094 0.012 0.000 1.050 165 V CA 2.163 64.483 62.300 0.034 0.000 1.010 165 V CB -0.847 30.991 31.823 0.026 0.000 0.637 165 V HN 0.701 nan 8.190 nan 0.000 0.444 166 T N 0.307 114.860 114.554 -0.002 0.000 2.592 166 T HA -0.345 4.005 4.350 0.000 0.000 0.267 166 T C 1.992 176.660 174.700 -0.055 0.000 1.060 166 T CA 2.354 64.447 62.100 -0.012 0.000 1.167 166 T CB -0.589 68.239 68.868 -0.065 0.000 0.863 166 T HN 0.621 nan 8.240 nan 0.000 0.431 167 A N 0.833 123.580 122.820 -0.121 0.000 1.883 167 A HA -0.057 4.264 4.320 0.000 0.000 0.217 167 A C 2.287 179.714 177.584 -0.262 0.000 1.186 167 A CA 1.872 53.779 52.037 -0.216 0.000 0.624 167 A CB -0.823 18.098 19.000 -0.131 0.000 0.822 167 A HN 0.483 nan 8.150 nan 0.000 0.444 168 L N -0.563 120.558 121.223 -0.169 0.000 2.056 168 L HA -0.115 4.225 4.340 0.000 0.000 0.207 168 L C 2.407 179.240 176.870 -0.062 0.000 1.078 168 L CA 2.127 56.873 54.840 -0.156 0.000 0.749 168 L CB -0.944 41.121 42.059 0.010 0.000 0.901 168 L HN 0.414 nan 8.230 nan 0.000 0.433 169 C N -0.043 119.260 119.300 0.005 0.000 2.413 169 C HA -0.201 4.259 4.460 0.000 0.000 0.276 169 C C 2.604 177.612 174.990 0.030 0.000 1.236 169 C CA 1.160 60.194 59.018 0.025 0.000 1.735 169 C CB -1.398 26.349 27.740 0.011 0.000 2.031 169 C HN 0.701 nan 8.230 nan 0.000 0.474 170 H N 0.668 119.660 119.070 -0.129 0.000 2.319 170 H HA -0.159 4.397 4.556 0.000 0.000 0.297 170 H C 2.156 177.411 175.328 -0.121 0.000 1.097 170 H CA 2.116 58.101 56.048 -0.106 0.000 1.285 170 H CB -0.283 29.406 29.762 -0.122 0.000 1.368 170 H HN 0.361 nan 8.280 nan 0.000 0.495 171 K N 0.570 120.910 120.400 -0.100 0.000 2.148 171 K HA -0.021 4.299 4.320 0.000 0.000 0.204 171 K C 1.931 178.299 176.600 -0.387 0.000 1.050 171 K CA 0.866 56.973 56.287 -0.300 0.000 0.942 171 K CB -0.230 32.066 32.500 -0.340 0.000 0.724 171 K HN 0.282 nan 8.250 nan 0.000 0.446 172 I N -0.248 120.270 120.570 -0.087 0.000 2.193 172 I HA -0.206 3.964 4.170 0.000 0.000 0.240 172 I C 1.953 178.106 176.117 0.059 0.000 1.084 172 I CA 0.896 62.253 61.300 0.095 0.000 1.365 172 I CB -0.363 37.767 38.000 0.216 0.000 1.064 172 I HN 0.117 nan 8.210 nan 0.000 0.410 173 F N 1.601 121.474 119.950 -0.128 0.000 2.087 173 F HA -0.300 4.227 4.527 0.000 0.000 0.299 173 F C 2.281 177.891 175.800 -0.317 0.000 1.100 173 F CA 1.605 59.503 58.000 -0.171 0.000 1.226 173 F CB -0.524 38.339 39.000 -0.228 0.000 0.983 173 F HN -0.047 nan 8.300 nan 0.000 0.479 174 L N 0.354 121.381 121.223 -0.325 0.000 2.042 174 L HA -0.265 4.075 4.340 0.000 0.000 0.210 174 L C 2.378 179.033 176.870 -0.358 0.000 1.076 174 L CA 2.277 56.818 54.840 -0.500 0.000 0.749 174 L CB -1.572 40.305 42.059 -0.304 0.000 0.893 174 L HN 0.363 nan 8.230 nan 0.000 0.432 175 H N -0.556 118.375 119.070 -0.232 0.000 2.333 175 H HA -0.079 4.477 4.556 0.000 0.000 0.302 175 H C 2.274 177.366 175.328 -0.393 0.000 1.075 175 H CA 1.325 57.218 56.048 -0.259 0.000 1.348 175 H CB 0.035 29.684 29.762 -0.188 0.000 1.393 175 H HN 0.441 nan 8.280 nan 0.000 0.509 176 I N -0.821 119.584 120.570 -0.275 0.000 2.315 176 I HA -0.305 3.865 4.170 0.000 0.000 0.251 176 I C 1.846 177.629 176.117 -0.558 0.000 1.125 176 I CA 1.617 62.721 61.300 -0.327 0.000 1.392 176 I CB -0.786 37.158 38.000 -0.093 0.000 1.065 176 I HN 0.380 nan 8.210 nan 0.000 0.424 177 H N 1.758 120.328 119.070 -0.833 0.000 2.287 177 H HA -0.150 4.406 4.556 0.000 0.000 0.292 177 H C 2.297 177.310 175.328 -0.526 0.000 1.068 177 H CA 1.459 56.891 56.048 -1.027 0.000 1.192 177 H CB -0.352 29.030 29.762 -0.632 0.000 1.360 177 H HN 0.513 nan 8.280 nan 0.000 0.516 178 G N 0.976 109.690 108.800 -0.143 0.000 2.882 178 G HA2 -0.091 3.869 3.960 0.000 0.000 0.206 178 G HA3 -0.091 3.869 3.960 0.000 0.000 0.206 178 G C 1.593 176.429 174.900 -0.107 0.000 1.155 178 G CA -0.153 44.896 45.100 -0.085 0.000 0.800 178 G HN 0.201 nan 8.290 nan 0.000 0.524 179 L N 0.334 121.447 121.223 -0.184 0.000 1.976 179 L HA 0.251 4.591 4.340 0.000 0.000 0.209 179 L C 1.225 178.034 176.870 -0.102 0.000 1.071 179 L CA 1.638 56.382 54.840 -0.159 0.000 0.746 179 L CB -0.230 41.692 42.059 -0.228 0.000 0.890 179 L HN 0.378 nan 8.230 nan 0.000 0.432 180 I N -4.620 115.868 120.570 -0.136 0.000 2.913 180 I HA 0.264 4.434 4.170 0.000 0.000 0.302 180 I C -0.364 175.789 176.117 0.061 0.000 1.246 180 I CA -0.652 60.615 61.300 -0.054 0.000 1.010 180 I CB 2.075 40.001 38.000 -0.124 0.000 1.259 180 I HN -0.318 nan 8.210 nan 0.000 0.434 181 S N 3.136 118.900 115.700 0.106 0.000 2.405 181 S HA 0.814 5.284 4.470 0.000 0.000 0.291 181 S C -0.143 174.553 174.600 0.160 0.000 1.137 181 S CA 0.261 58.541 58.200 0.133 0.000 1.061 181 S CB -0.299 62.949 63.200 0.080 0.000 1.001 181 S HN 0.926 nan 8.310 nan 0.000 0.507 182 A N 3.584 126.448 122.820 0.073 0.000 2.594 182 A HA 0.587 4.907 4.320 0.000 0.000 0.307 182 A C 0.169 177.572 177.584 -0.301 0.000 1.203 182 A CA -0.450 51.541 52.037 -0.077 0.000 0.644 182 A CB 0.230 19.276 19.000 0.076 0.000 1.349 182 A HN 0.604 nan 8.150 nan 0.000 0.510 183 D N -0.939 119.290 120.400 -0.285 0.000 2.338 183 D HA 0.182 4.822 4.640 0.000 0.000 0.224 183 D C 0.413 176.523 176.300 -0.317 0.000 0.967 183 D CA 0.921 54.808 54.000 -0.189 0.000 0.896 183 D CB 0.279 41.086 40.800 0.013 0.000 1.028 183 D HN 0.421 nan 8.370 nan 0.000 0.493 184 R N -0.302 119.953 120.500 -0.408 0.000 2.575 184 R HA 0.413 4.753 4.340 0.000 0.000 0.293 184 R C -1.339 174.720 176.300 -0.402 0.000 0.983 184 R CA -0.704 55.190 56.100 -0.343 0.000 0.887 184 R CB 1.735 31.901 30.300 -0.223 0.000 1.184 184 R HN 0.042 nan 8.270 nan 0.000 0.445 185 Y N -0.118 120.186 120.300 0.007 0.000 2.528 185 Y HA 0.586 5.136 4.550 0.000 0.000 0.335 185 Y C 0.442 176.539 175.900 0.327 0.000 1.093 185 Y CA -0.797 57.370 58.100 0.111 0.000 1.134 185 Y CB 2.403 40.863 38.460 0.000 0.000 1.253 185 Y HN 0.390 nan 8.280 nan 0.000 0.478 186 S N 1.736 117.754 115.700 0.531 0.000 2.572 186 S HA 0.587 5.057 4.470 0.000 0.000 0.274 186 S C -2.199 172.605 174.600 0.339 0.000 1.150 186 S CA -0.512 57.921 58.200 0.388 0.000 0.944 186 S CB 0.840 64.254 63.200 0.358 0.000 1.071 186 S HN 0.526 nan 8.310 nan 0.000 0.479 187 L N 4.638 125.902 121.223 0.068 0.000 2.334 187 L HA 0.808 5.148 4.340 0.000 0.000 0.276 187 L C -1.730 174.957 176.870 -0.304 0.000 1.014 187 L CA -0.366 54.490 54.840 0.026 0.000 0.815 187 L CB 1.016 43.096 42.059 0.035 0.000 1.268 187 L HN 0.695 nan 8.230 nan 0.000 0.428 188 F N 4.789 124.771 119.950 0.054 0.000 2.551 188 F HA 0.548 5.076 4.527 0.000 0.000 0.316 188 F C -0.649 175.169 175.800 0.029 0.000 1.089 188 F CA -0.768 57.251 58.000 0.031 0.000 0.915 188 F CB 1.908 40.937 39.000 0.048 0.000 1.186 188 F HN 0.228 nan 8.300 nan 0.000 0.456 189 L N 4.501 125.824 121.223 0.167 0.000 2.294 189 L HA 0.576 4.916 4.340 0.000 0.000 0.283 189 L C -0.568 176.354 176.870 0.086 0.000 1.015 189 L CA -0.880 54.017 54.840 0.096 0.000 0.831 189 L CB 0.915 42.986 42.059 0.020 0.000 1.217 189 L HN 0.361 nan 8.230 nan 0.000 0.420 190 V N 4.615 124.581 119.914 0.087 0.000 2.928 190 V HA 0.089 4.210 4.120 0.000 0.000 0.307 190 V C 0.629 176.625 176.094 -0.163 0.000 1.105 190 V CA 0.161 62.479 62.300 0.030 0.000 1.223 190 V CB 0.622 32.493 31.823 0.079 0.000 0.930 190 V HN 0.969 nan 8.190 nan 0.000 0.499 191 C N 2.612 121.658 119.300 -0.424 0.000 3.318 191 C HA 0.813 5.273 4.460 0.000 0.000 0.329 191 C C -0.209 174.419 174.990 -0.604 0.000 1.449 191 C CA -0.747 57.907 59.018 -0.606 0.000 1.397 191 C CB 1.885 29.008 27.740 -1.029 0.000 1.810 191 C HN 1.012 nan 8.230 nan 0.000 0.449 192 E N 0.911 120.858 120.200 -0.421 0.000 2.531 192 E HA 0.326 4.676 4.350 0.000 0.000 0.323 192 E C -1.470 175.096 176.600 -0.058 0.000 0.908 192 E CA -0.140 56.135 56.400 -0.208 0.000 0.792 192 E CB 0.786 30.382 29.700 -0.174 0.000 1.360 192 E HN 0.790 nan 8.360 nan 0.000 0.394 193 D N 1.865 122.308 120.400 0.072 0.000 2.398 193 D HA 0.037 4.677 4.640 0.000 0.000 0.264 193 D C 1.064 177.393 176.300 0.049 0.000 1.263 193 D CA 0.240 54.301 54.000 0.100 0.000 1.037 193 D CB 0.610 41.504 40.800 0.157 0.000 1.101 193 D HN 0.269 nan 8.370 nan 0.000 0.551 194 S N -1.918 113.815 115.700 0.056 0.000 2.593 194 S HA 0.028 4.499 4.470 0.000 0.000 0.217 194 S C 1.182 175.804 174.600 0.037 0.000 0.966 194 S CA 0.022 58.251 58.200 0.049 0.000 0.914 194 S CB -0.376 62.864 63.200 0.067 0.000 0.776 194 S HN 0.312 nan 8.310 nan 0.000 0.523 195 S N 1.424 117.145 115.700 0.034 0.000 2.554 195 S HA 0.323 4.794 4.470 0.000 0.000 0.226 195 S C 0.174 174.777 174.600 0.005 0.000 0.980 195 S CA -0.157 58.058 58.200 0.025 0.000 0.939 195 S CB -0.410 62.809 63.200 0.030 0.000 0.832 195 S HN 0.758 nan 8.310 nan 0.000 0.486 196 N N 0.920 119.616 118.700 -0.007 0.000 2.965 196 N HA -0.131 4.609 4.740 0.000 0.000 0.232 196 N C -1.299 174.168 175.510 -0.071 0.000 0.913 196 N CA 0.860 53.881 53.050 -0.048 0.000 0.981 196 N CB -0.958 37.500 38.487 -0.047 0.000 1.077 196 N HN 0.299 nan 8.380 nan 0.000 0.589 197 D N 1.632 122.023 120.400 -0.016 0.000 2.417 197 D HA 0.120 4.760 4.640 0.000 0.000 0.250 197 D C 0.596 176.924 176.300 0.048 0.000 1.166 197 D CA 0.707 54.713 54.000 0.009 0.000 0.881 197 D CB 0.741 41.578 40.800 0.060 0.000 1.164 197 D HN 0.192 nan 8.370 nan 0.000 0.467 198 K N 1.402 121.773 120.400 -0.049 0.000 2.267 198 K HA 0.740 5.060 4.320 0.000 0.000 0.236 198 K C -0.151 176.646 176.600 0.329 0.000 1.030 198 K CA -0.805 55.403 56.287 -0.132 0.000 0.930 198 K CB 1.571 33.638 32.500 -0.720 0.000 1.182 198 K HN 0.508 nan 8.250 nan 0.000 0.474 199 F N -2.203 117.810 119.950 0.104 0.000 2.885 199 F HA 0.256 4.783 4.527 0.000 0.000 0.331 199 F C -1.985 173.957 175.800 0.237 0.000 1.135 199 F CA -1.472 56.675 58.000 0.246 0.000 0.911 199 F CB 0.250 39.336 39.000 0.142 0.000 1.316 199 F HN 0.076 nan 8.300 nan 0.000 0.454 200 L N 3.987 125.482 121.223 0.453 0.000 2.344 200 L HA 0.796 5.136 4.340 0.000 0.000 0.272 200 L C 0.166 177.316 176.870 0.467 0.000 1.035 200 L CA -0.990 54.057 54.840 0.346 0.000 0.807 200 L CB 1.525 43.745 42.059 0.269 0.000 1.237 200 L HN 0.901 nan 8.230 nan 0.000 0.442 201 I N -1.029 119.777 120.570 0.394 0.000 2.969 201 I HA 0.785 4.955 4.170 0.000 0.000 0.307 201 I C -0.752 175.454 176.117 0.148 0.000 1.149 201 I CA -0.554 60.940 61.300 0.322 0.000 1.008 201 I CB 2.413 40.552 38.000 0.232 0.000 1.232 201 I HN 0.603 nan 8.210 nan 0.000 0.435 202 S N 2.689 118.342 115.700 -0.078 0.000 2.546 202 S HA 0.535 5.005 4.470 0.000 0.000 0.272 202 S C -0.234 174.128 174.600 -0.398 0.000 1.140 202 S CA -0.755 57.178 58.200 -0.445 0.000 0.920 202 S CB 2.180 64.685 63.200 -1.159 0.000 1.083 202 S HN 0.865 nan 8.310 nan 0.000 0.476 203 R N 2.335 122.528 120.500 -0.511 0.000 2.397 203 R HA 0.312 4.652 4.340 0.000 0.000 0.241 203 R C -0.713 174.895 176.300 -1.154 0.000 0.914 203 R CA 0.101 55.770 56.100 -0.718 0.000 1.071 203 R CB 0.133 30.137 30.300 -0.494 0.000 1.116 203 R HN 0.462 nan 8.270 nan 0.000 0.524 204 L N 2.414 123.049 121.223 -0.980 0.000 2.337 204 L HA 0.374 4.714 4.340 0.000 0.000 0.269 204 L C -1.156 175.245 176.870 -0.783 0.000 1.018 204 L CA -0.669 53.462 54.840 -1.182 0.000 0.876 204 L CB 0.887 42.071 42.059 -1.459 0.000 1.236 204 L HN -0.071 nan 8.230 nan 0.000 0.436 205 F N -0.710 119.034 119.950 -0.343 0.000 2.671 205 F HA 0.526 5.053 4.527 0.000 0.000 0.332 205 F C -0.412 175.442 175.800 0.090 0.000 1.189 205 F CA -2.525 55.422 58.000 -0.090 0.000 0.988 205 F CB 0.249 39.179 39.000 -0.117 0.000 1.258 205 F HN 0.146 nan 8.300 nan 0.000 0.471 206 D N 3.365 124.040 120.400 0.458 0.000 2.417 206 D HA 0.391 5.031 4.640 0.000 0.000 0.250 206 D C 0.406 176.705 176.300 -0.000 0.000 1.166 206 D CA 0.550 54.712 54.000 0.270 0.000 0.881 206 D CB 1.858 42.769 40.800 0.184 0.000 1.164 206 D HN 0.599 nan 8.370 nan 0.000 0.467 207 V N -0.613 119.250 119.914 -0.085 0.000 3.181 207 V HA 0.852 4.973 4.120 0.000 0.000 0.314 207 V C 0.228 176.242 176.094 -0.132 0.000 1.173 207 V CA -1.203 60.972 62.300 -0.208 0.000 1.052 207 V CB 0.909 32.520 31.823 -0.353 0.000 1.123 207 V HN 0.625 nan 8.190 nan 0.000 0.454 208 A N 0.428 123.174 122.820 -0.124 0.000 2.592 208 A HA -0.062 4.259 4.320 0.000 0.000 0.234 208 A C 1.156 178.728 177.584 -0.021 0.000 1.049 208 A CA 1.299 53.309 52.037 -0.045 0.000 0.874 208 A CB -0.306 18.671 19.000 -0.038 0.000 0.896 208 A HN 1.187 nan 8.150 nan 0.000 0.466 209 E N 1.536 121.743 120.200 0.012 0.000 2.290 209 E HA 0.065 4.415 4.350 0.000 0.000 0.197 209 E C 0.969 177.588 176.600 0.031 0.000 0.948 209 E CA 1.021 57.437 56.400 0.027 0.000 0.895 209 E CB 0.329 30.053 29.700 0.041 0.000 0.865 209 E HN 0.894 nan 8.360 nan 0.000 0.486 210 G N 0.838 109.653 108.800 0.025 0.000 4.956 210 G HA2 0.287 4.247 3.960 0.000 0.000 0.290 210 G HA3 0.287 4.247 3.960 0.000 0.000 0.290 210 G C -0.749 174.163 174.900 0.020 0.000 1.352 210 G CA 0.028 45.144 45.100 0.026 0.000 0.983 210 G HN 0.059 nan 8.290 nan 0.000 0.581 211 S N -0.003 115.707 115.700 0.016 0.000 2.612 211 S HA 0.530 5.000 4.470 0.000 0.000 0.167 211 S C -1.141 173.459 174.600 -0.000 0.000 0.961 211 S CA -0.268 57.936 58.200 0.006 0.000 1.085 211 S CB 0.925 64.124 63.200 -0.001 0.000 1.477 211 S HN 0.348 nan 8.310 nan 0.000 0.413 212 T N 3.992 118.552 114.554 0.011 0.000 3.295 212 T HA 0.371 4.721 4.350 0.000 0.000 0.331 212 T C 0.688 175.403 174.700 0.025 0.000 1.142 212 T CA -0.380 61.731 62.100 0.017 0.000 1.078 212 T CB 1.363 70.255 68.868 0.039 0.000 1.150 212 T HN 0.547 nan 8.240 nan 0.000 0.465 213 L N 4.336 125.574 121.223 0.024 0.000 1.915 213 L HA 0.121 4.461 4.340 0.000 0.000 0.225 213 L C 1.092 177.987 176.870 0.042 0.000 1.084 213 L CA 1.900 56.758 54.840 0.030 0.000 0.788 213 L CB -0.091 41.986 42.059 0.030 0.000 0.892 213 L HN 0.863 nan 8.230 nan 0.000 0.434 214 E N -2.434 117.801 120.200 0.058 0.000 2.447 214 E HA 0.274 4.624 4.350 0.000 0.000 0.258 214 E C 0.264 176.934 176.600 0.118 0.000 0.916 214 E CA -0.661 55.782 56.400 0.072 0.000 0.846 214 E CB 1.168 30.902 29.700 0.057 0.000 1.517 214 E HN 0.208 nan 8.360 nan 0.000 0.418 215 E N 0.192 120.465 120.200 0.122 0.000 2.081 215 E HA 0.058 4.408 4.350 0.000 0.000 0.213 215 E C 0.206 176.956 176.600 0.250 0.000 0.921 215 E CA 0.193 56.700 56.400 0.178 0.000 0.936 215 E CB -0.073 29.698 29.700 0.118 0.000 0.981 215 E HN 0.267 nan 8.360 nan 0.000 0.502 216 V N 2.455 122.362 119.914 -0.012 0.000 2.691 216 V HA -0.114 4.006 4.120 0.000 0.000 0.262 216 V C 0.604 176.707 176.094 0.015 0.000 0.954 216 V CA 0.995 63.189 62.300 -0.176 0.000 1.171 216 V CB -0.502 31.215 31.823 -0.178 0.000 0.957 216 V HN 0.267 nan 8.190 nan 0.000 0.466 217 S N 4.881 120.682 115.700 0.169 0.000 2.667 217 S HA 0.137 4.607 4.470 0.000 0.000 0.251 217 S C 1.202 175.862 174.600 0.100 0.000 1.075 217 S CA -0.234 58.074 58.200 0.181 0.000 1.130 217 S CB -1.003 62.350 63.200 0.257 0.000 0.795 217 S HN 0.909 nan 8.310 nan 0.000 0.462 218 N N 1.824 120.553 118.700 0.048 0.000 2.741 218 N HA -0.183 4.557 4.740 0.000 0.000 0.251 218 N C -0.798 174.729 175.510 0.029 0.000 1.112 218 N CA 0.911 53.977 53.050 0.026 0.000 0.750 218 N CB -1.685 36.818 38.487 0.026 0.000 1.119 218 N HN 0.715 nan 8.380 nan 0.000 0.561 219 N N -0.593 118.130 118.700 0.038 0.000 2.503 219 N HA 0.394 5.134 4.740 0.000 0.000 0.287 219 N C -1.820 173.748 175.510 0.097 0.000 1.096 219 N CA -0.384 52.725 53.050 0.099 0.000 0.936 219 N CB 1.387 39.985 38.487 0.186 0.000 1.570 219 N HN 0.190 nan 8.380 nan 0.000 0.504 220 C N 6.338 125.682 119.300 0.073 0.000 2.571 220 C HA 0.456 4.916 4.460 0.000 0.000 0.343 220 C C -0.240 174.791 174.990 0.068 0.000 1.082 220 C CA -0.577 58.451 59.018 0.016 0.000 1.339 220 C CB -0.813 26.919 27.740 -0.013 0.000 1.893 220 C HN 0.644 nan 8.230 nan 0.000 0.445 221 I N 4.981 125.611 120.570 0.101 0.000 2.752 221 I HA 0.218 4.388 4.170 0.000 0.000 0.287 221 I C 0.544 176.767 176.117 0.177 0.000 1.188 221 I CA 0.787 62.181 61.300 0.158 0.000 1.427 221 I CB 0.420 38.563 38.000 0.239 0.000 1.365 221 I HN 0.670 nan 8.210 nan 0.000 0.585 222 R N 7.013 127.611 120.500 0.165 0.000 2.518 222 R HA 0.495 4.835 4.340 0.000 0.000 0.296 222 R C -1.975 174.410 176.300 0.142 0.000 1.080 222 R CA -0.661 55.549 56.100 0.184 0.000 0.922 222 R CB 0.922 31.277 30.300 0.091 0.000 1.184 222 R HN 0.586 nan 8.270 nan 0.000 0.445 223 L N 3.892 125.220 121.223 0.175 0.000 2.292 223 L HA 0.378 4.718 4.340 0.000 0.000 0.284 223 L C 0.651 177.612 176.870 0.150 0.000 1.065 223 L CA -0.821 54.073 54.840 0.089 0.000 0.806 223 L CB 1.170 43.217 42.059 -0.020 0.000 1.175 223 L HN 0.537 nan 8.230 nan 0.000 0.431 224 E N 1.304 121.569 120.200 0.109 0.000 2.605 224 E HA 0.024 4.374 4.350 0.000 0.000 0.255 224 E C -0.731 176.009 176.600 0.234 0.000 1.369 224 E CA -0.340 56.172 56.400 0.188 0.000 1.017 224 E CB 0.621 30.390 29.700 0.115 0.000 1.086 224 E HN 0.575 nan 8.360 nan 0.000 0.605 225 W N 1.571 122.914 121.300 0.072 0.000 2.331 225 W HA 0.044 4.704 4.660 0.000 0.000 0.306 225 W C 0.314 176.858 176.519 0.042 0.000 1.162 225 W CA -0.117 57.264 57.345 0.060 0.000 1.232 225 W CB 0.431 29.931 29.460 0.067 0.000 1.235 225 W HN 0.591 nan 8.180 nan 0.000 0.479 226 N N 2.612 121.070 118.700 -0.403 0.000 2.994 226 N HA -0.195 4.546 4.740 0.000 0.000 0.221 226 N C -0.881 174.569 175.510 -0.100 0.000 0.900 226 N CA 1.243 54.139 53.050 -0.257 0.000 1.008 226 N CB -0.933 37.487 38.487 -0.113 0.000 1.053 226 N HN 0.280 nan 8.380 nan 0.000 0.580 227 K N 1.190 121.541 120.400 -0.082 0.000 2.118 227 K HA 0.742 5.062 4.320 0.000 0.000 0.267 227 K C 0.933 177.465 176.600 -0.112 0.000 0.991 227 K CA 0.503 56.747 56.287 -0.072 0.000 0.916 227 K CB 0.622 33.102 32.500 -0.034 0.000 1.041 227 K HN 0.500 nan 8.250 nan 0.000 0.455 228 G N 1.292 110.020 108.800 -0.121 0.000 2.699 228 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 228 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 228 G C 0.863 175.668 174.900 -0.158 0.000 1.301 228 G CA -0.436 44.572 45.100 -0.154 0.000 0.816 228 G HN 0.487 nan 8.290 nan 0.000 0.595 229 I N 0.583 121.047 120.570 -0.176 0.000 2.113 229 I HA -0.275 3.895 4.170 0.000 0.000 0.242 229 I C 3.066 179.101 176.117 -0.137 0.000 1.064 229 I CA 2.803 64.024 61.300 -0.132 0.000 1.320 229 I CB -0.657 37.260 38.000 -0.138 0.000 1.028 229 I HN 0.853 nan 8.210 nan 0.000 0.406 230 V N 0.225 119.996 119.914 -0.238 0.000 2.244 230 V HA -0.092 4.028 4.120 0.000 0.000 0.244 230 V C 2.392 178.295 176.094 -0.318 0.000 1.042 230 V CA 1.937 64.049 62.300 -0.313 0.000 1.006 230 V CB -1.645 29.844 31.823 -0.558 0.000 0.641 230 V HN 0.474 nan 8.190 nan 0.000 0.446 231 G N -0.386 108.225 108.800 -0.314 0.000 2.803 231 G HA2 -0.493 3.467 3.960 0.000 0.000 0.227 231 G HA3 -0.493 3.467 3.960 0.000 0.000 0.227 231 G C 1.523 176.196 174.900 -0.377 0.000 1.129 231 G CA 2.221 47.136 45.100 -0.309 0.000 0.755 231 G HN 0.835 nan 8.290 nan 0.000 0.634 232 H N -0.399 118.466 119.070 -0.342 0.000 2.370 232 H HA 0.175 4.732 4.556 0.000 0.000 0.304 232 H C 2.675 177.834 175.328 -0.282 0.000 1.055 232 H CA 1.047 56.916 56.048 -0.300 0.000 1.373 232 H CB -0.274 29.375 29.762 -0.189 0.000 1.423 232 H HN 0.104 nan 8.280 nan 0.000 0.533 233 V N 1.687 121.481 119.914 -0.199 0.000 2.223 233 V HA -0.411 3.710 4.120 0.000 0.000 0.253 233 V C 2.660 178.579 176.094 -0.292 0.000 1.061 233 V CA 2.401 64.568 62.300 -0.222 0.000 1.035 233 V CB -1.667 30.073 31.823 -0.139 0.000 0.653 233 V HN 0.719 nan 8.190 nan 0.000 0.454 234 A N 0.329 122.946 122.820 -0.339 0.000 1.906 234 A HA -0.405 3.915 4.320 0.000 0.000 0.236 234 A C 2.221 179.484 177.584 -0.536 0.000 1.793 234 A CA 3.804 55.546 52.037 -0.491 0.000 0.813 234 A CB -1.465 16.991 19.000 -0.907 0.000 0.841 234 A HN 1.083 nan 8.150 nan 0.000 0.491 235 A N -2.344 120.001 122.820 -0.792 0.000 2.235 235 A HA 0.435 4.755 4.320 0.000 0.000 0.208 235 A C 1.727 179.157 177.584 -0.256 0.000 1.172 235 A CA 1.168 52.840 52.037 -0.608 0.000 0.786 235 A CB -0.230 18.299 19.000 -0.784 0.000 0.804 235 A HN 0.515 nan 8.150 nan 0.000 0.479 236 L N -2.568 118.461 121.223 -0.324 0.000 2.902 236 L HA 0.211 4.552 4.340 0.000 0.000 0.254 236 L C 1.467 178.241 176.870 -0.160 0.000 1.115 236 L CA 0.856 55.543 54.840 -0.255 0.000 0.947 236 L CB -0.186 41.613 42.059 -0.434 0.000 1.369 236 L HN 0.532 nan 8.230 nan 0.000 0.538 237 G N 2.188 110.889 108.800 -0.165 0.000 2.356 237 G HA2 -0.236 3.725 3.960 0.000 0.000 0.296 237 G HA3 -0.236 3.725 3.960 0.000 0.000 0.296 237 G C 0.005 174.848 174.900 -0.094 0.000 1.022 237 G CA 0.373 45.410 45.100 -0.106 0.000 0.961 237 G HN 0.344 nan 8.290 nan 0.000 0.510 238 E N 0.222 120.355 120.200 -0.111 0.000 2.212 238 E HA 0.444 4.794 4.350 0.000 0.000 0.268 238 E C -2.073 174.491 176.600 -0.061 0.000 0.902 238 E CA -1.893 54.462 56.400 -0.075 0.000 0.779 238 E CB 2.218 31.881 29.700 -0.062 0.000 1.172 238 E HN 0.215 nan 8.360 nan 0.000 0.409 239 P HA 0.192 nan 4.420 nan 0.000 0.271 239 P C -0.461 176.845 177.300 0.010 0.000 1.244 239 P CA -0.191 62.900 63.100 -0.016 0.000 0.793 239 P CB 0.868 32.565 31.700 -0.004 0.000 0.984 240 L N 1.324 122.569 121.223 0.037 0.000 2.439 240 L HA 0.372 4.712 4.340 0.000 0.000 0.270 240 L C 0.136 177.065 176.870 0.099 0.000 0.972 240 L CA -0.267 54.611 54.840 0.062 0.000 0.836 240 L CB 1.833 43.927 42.059 0.059 0.000 1.255 240 L HN 0.382 nan 8.230 nan 0.000 0.404 241 N N 4.834 123.600 118.700 0.110 0.000 2.936 241 N HA 0.358 5.099 4.740 0.000 0.000 0.243 241 N C -0.484 175.117 175.510 0.152 0.000 1.149 241 N CA -0.571 52.574 53.050 0.158 0.000 0.914 241 N CB 0.554 39.130 38.487 0.149 0.000 1.179 241 N HN 0.399 nan 8.380 nan 0.000 0.502 242 I N 0.453 121.121 120.570 0.163 0.000 2.575 242 I HA 0.081 4.251 4.170 0.000 0.000 0.285 242 I C 0.992 177.186 176.117 0.127 0.000 1.085 242 I CA -0.090 61.291 61.300 0.135 0.000 1.403 242 I CB 1.453 39.533 38.000 0.134 0.000 1.409 242 I HN 0.402 nan 8.210 nan 0.000 0.557 243 K N 1.454 121.905 120.400 0.085 0.000 2.313 243 K HA 0.040 4.361 4.320 0.000 0.000 0.197 243 K C -0.228 176.397 176.600 0.042 0.000 1.061 243 K CA 0.417 56.733 56.287 0.048 0.000 0.980 243 K CB 0.413 32.933 32.500 0.033 0.000 0.888 243 K HN 0.706 nan 8.250 nan 0.000 0.502 244 D N -0.759 119.679 120.400 0.064 0.000 2.476 244 D HA 0.272 4.912 4.640 0.000 0.000 0.251 244 D C 0.207 176.566 176.300 0.097 0.000 1.291 244 D CA -0.255 53.793 54.000 0.079 0.000 0.939 244 D CB 1.646 42.486 40.800 0.066 0.000 1.221 244 D HN 0.079 nan 8.370 nan 0.000 0.567 245 A N 3.174 126.051 122.820 0.094 0.000 1.986 245 A HA -0.226 4.094 4.320 0.000 0.000 0.220 245 A C 1.435 178.957 177.584 -0.102 0.000 1.171 245 A CA 1.375 53.467 52.037 0.090 0.000 0.640 245 A CB -0.775 18.295 19.000 0.117 0.000 0.811 245 A HN 0.715 nan 8.150 nan 0.000 0.451 246 Y N -0.212 119.995 120.300 -0.155 0.000 2.373 246 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 246 Y C 2.308 178.171 175.900 -0.061 0.000 1.129 246 Y CA 1.182 59.165 58.100 -0.195 0.000 1.226 246 Y CB 0.099 38.430 38.460 -0.215 0.000 1.000 246 Y HN 0.247 nan 8.280 nan 0.000 0.549 247 E N 0.140 120.402 120.200 0.104 0.000 2.265 247 E HA -0.137 4.213 4.350 0.000 0.000 0.196 247 E C 0.050 176.688 176.600 0.063 0.000 0.996 247 E CA 0.675 57.118 56.400 0.071 0.000 0.832 247 E CB -0.338 29.397 29.700 0.059 0.000 0.756 247 E HN 0.386 nan 8.360 nan 0.000 0.491 248 D N 0.995 121.441 120.400 0.077 0.000 2.312 248 D HA 0.027 4.667 4.640 0.000 0.000 0.252 248 D C -1.617 174.727 176.300 0.074 0.000 1.150 248 D CA -1.614 52.433 54.000 0.078 0.000 0.870 248 D CB 1.505 42.371 40.800 0.111 0.000 1.153 248 D HN -0.061 nan 8.370 nan 0.000 0.457 249 P HA 0.012 nan 4.420 nan 0.000 0.242 249 P C 0.789 178.088 177.300 -0.001 0.000 1.197 249 P CA 0.472 63.581 63.100 0.016 0.000 0.765 249 P CB 0.579 32.271 31.700 -0.012 0.000 0.936 250 R N -2.474 118.024 120.500 -0.003 0.000 2.513 250 R HA 0.172 4.512 4.340 0.000 0.000 0.245 250 R C 0.345 176.607 176.300 -0.062 0.000 0.908 250 R CA -0.569 55.499 56.100 -0.053 0.000 1.023 250 R CB 0.006 30.234 30.300 -0.119 0.000 1.338 250 R HN 0.009 nan 8.270 nan 0.000 0.575 251 F N 3.640 123.536 119.950 -0.091 0.000 2.548 251 F HA -0.134 4.393 4.527 0.000 0.000 0.403 251 F C 0.425 176.160 175.800 -0.108 0.000 1.004 251 F CA 0.410 58.339 58.000 -0.119 0.000 1.177 251 F CB 0.114 38.996 39.000 -0.196 0.000 0.974 251 F HN -0.005 nan 8.300 nan 0.000 0.541 252 N N 5.424 123.988 118.700 -0.227 0.000 2.469 252 N HA 0.394 5.134 4.740 0.000 0.000 0.253 252 N C -0.157 175.550 175.510 0.328 0.000 0.970 252 N CA 0.029 53.126 53.050 0.079 0.000 0.940 252 N CB 1.520 39.979 38.487 -0.047 0.000 1.128 252 N HN 0.717 nan 8.380 nan 0.000 0.503 253 A N 3.466 126.572 122.820 0.476 0.000 2.275 253 A HA 0.071 4.391 4.320 0.000 0.000 0.212 253 A C 1.613 179.355 177.584 0.263 0.000 1.201 253 A CA 0.067 52.374 52.037 0.450 0.000 0.843 253 A CB -0.116 18.931 19.000 0.078 0.000 0.873 253 A HN 0.845 nan 8.150 nan 0.000 0.492 254 E N -0.166 120.144 120.200 0.184 0.000 2.085 254 E HA -0.165 4.185 4.350 0.000 0.000 0.194 254 E C 1.796 178.463 176.600 0.112 0.000 0.994 254 E CA 1.585 58.055 56.400 0.116 0.000 0.801 254 E CB -0.126 29.619 29.700 0.075 0.000 0.743 254 E HN 0.452 nan 8.360 nan 0.000 0.453 255 V N 1.371 121.357 119.914 0.120 0.000 2.323 255 V HA -0.210 3.910 4.120 0.000 0.000 0.244 255 V C 2.034 178.213 176.094 0.141 0.000 1.041 255 V CA 1.785 64.143 62.300 0.098 0.000 1.025 255 V CB -0.411 31.452 31.823 0.067 0.000 0.656 255 V HN 0.182 nan 8.190 nan 0.000 0.451 256 D N -0.299 120.234 120.400 0.222 0.000 2.123 256 D HA -0.189 4.451 4.640 0.000 0.000 0.196 256 D C 2.322 178.735 176.300 0.188 0.000 0.992 256 D CA 1.506 55.663 54.000 0.261 0.000 0.833 256 D CB -0.026 40.959 40.800 0.308 0.000 0.954 256 D HN 0.535 nan 8.370 nan 0.000 0.455 257 Q N -0.178 119.716 119.800 0.157 0.000 1.965 257 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 257 Q C 2.558 178.607 176.000 0.081 0.000 0.981 257 Q CA 0.909 56.777 55.803 0.108 0.000 0.834 257 Q CB -0.078 28.718 28.738 0.097 0.000 0.900 257 Q HN 0.326 nan 8.270 nan 0.000 0.426 258 I N 0.470 121.085 120.570 0.074 0.000 2.248 258 I HA -0.271 3.900 4.170 0.000 0.000 0.248 258 I C 2.347 178.495 176.117 0.051 0.000 1.107 258 I CA 1.729 63.061 61.300 0.053 0.000 1.373 258 I CB -0.455 37.571 38.000 0.043 0.000 1.055 258 I HN 0.379 nan 8.210 nan 0.000 0.418 259 T N -1.521 113.075 114.554 0.071 0.000 3.054 259 T HA 0.244 4.595 4.350 0.000 0.000 0.255 259 T C 1.237 175.992 174.700 0.093 0.000 1.035 259 T CA 0.473 62.615 62.100 0.070 0.000 0.941 259 T CB 0.107 69.010 68.868 0.059 0.000 1.026 259 T HN 0.532 nan 8.240 nan 0.000 0.533 260 G N 1.422 110.277 108.800 0.093 0.000 2.356 260 G HA2 -0.287 3.673 3.960 0.000 0.000 0.296 260 G HA3 -0.287 3.673 3.960 0.000 0.000 0.296 260 G C -0.268 174.688 174.900 0.094 0.000 1.022 260 G CA 0.460 45.602 45.100 0.070 0.000 0.961 260 G HN 0.760 nan 8.290 nan 0.000 0.510 261 Y N -0.053 120.269 120.300 0.036 0.000 2.320 261 Y HA 0.615 5.165 4.550 0.000 0.000 0.324 261 Y C 0.424 176.361 175.900 0.062 0.000 1.190 261 Y CA -1.205 56.919 58.100 0.040 0.000 1.215 261 Y CB 1.166 39.653 38.460 0.045 0.000 1.221 261 Y HN -0.025 nan 8.280 nan 0.000 0.486 262 K N 4.499 124.560 120.400 -0.564 0.000 2.354 262 K HA 0.209 4.529 4.320 0.000 0.000 0.257 262 K C -1.058 175.420 176.600 -0.203 0.000 1.062 262 K CA -0.263 55.868 56.287 -0.261 0.000 0.971 262 K CB 0.254 32.619 32.500 -0.225 0.000 1.305 262 K HN 0.758 nan 8.250 nan 0.000 0.449 263 T N 3.978 118.639 114.554 0.179 0.000 2.775 263 T HA -0.000 4.350 4.350 0.000 0.000 0.281 263 T C 1.106 175.914 174.700 0.180 0.000 0.908 263 T CA 0.140 62.429 62.100 0.316 0.000 1.123 263 T CB 0.858 69.995 68.868 0.449 0.000 0.879 263 T HN 0.446 nan 8.240 nan 0.000 0.547 264 Q N 3.541 123.409 119.800 0.113 0.000 1.994 264 Q HA 0.099 4.439 4.340 0.000 0.000 0.197 264 Q C 0.804 176.847 176.000 0.072 0.000 0.981 264 Q CA 0.788 56.627 55.803 0.059 0.000 0.838 264 Q CB 0.238 28.960 28.738 -0.026 0.000 0.904 264 Q HN 0.673 nan 8.270 nan 0.000 0.460 265 S N -0.450 115.267 115.700 0.028 0.000 2.537 265 S HA 0.705 5.176 4.470 0.000 0.000 0.301 265 S C -0.436 174.269 174.600 0.176 0.000 1.092 265 S CA -0.877 57.333 58.200 0.018 0.000 1.048 265 S CB 1.527 64.586 63.200 -0.235 0.000 1.053 265 S HN 0.324 nan 8.310 nan 0.000 0.501 266 I N 2.227 122.974 120.570 0.295 0.000 2.512 266 I HA 0.290 4.461 4.170 0.000 0.000 0.287 266 I C -1.524 174.824 176.117 0.385 0.000 1.069 266 I CA -0.771 60.742 61.300 0.355 0.000 1.056 266 I CB 1.992 40.126 38.000 0.224 0.000 1.229 266 I HN 0.449 nan 8.210 nan 0.000 0.429 267 L N 7.392 128.787 121.223 0.287 0.000 2.262 267 L HA 0.452 4.792 4.340 0.000 0.000 0.288 267 L C -0.780 176.179 176.870 0.148 0.000 1.035 267 L CA -0.315 54.543 54.840 0.030 0.000 0.820 267 L CB 0.969 42.680 42.059 -0.580 0.000 1.204 267 L HN 0.719 nan 8.230 nan 0.000 0.424 268 C N 7.540 126.925 119.300 0.141 0.000 2.534 268 C HA 0.642 5.103 4.460 0.000 0.000 0.309 268 C C -0.510 174.516 174.990 0.059 0.000 1.072 268 C CA -0.829 58.263 59.018 0.123 0.000 1.441 268 C CB -0.106 27.675 27.740 0.069 0.000 1.906 268 C HN 0.760 nan 8.230 nan 0.000 0.429 269 M N 7.524 127.140 119.600 0.027 0.000 2.364 269 M HA 0.463 4.943 4.480 0.000 0.000 0.334 269 M C -2.434 173.806 176.300 -0.099 0.000 1.107 269 M CA -1.817 53.434 55.300 -0.081 0.000 0.988 269 M CB 1.854 34.317 32.600 -0.228 0.000 1.673 269 M HN 0.386 nan 8.290 nan 0.000 0.441 270 P HA 0.375 nan 4.420 nan 0.000 0.274 270 P C -0.959 176.293 177.300 -0.080 0.000 1.231 270 P CA -0.091 62.968 63.100 -0.069 0.000 0.790 270 P CB 0.823 32.481 31.700 -0.068 0.000 0.951 271 I N 2.194 122.740 120.570 -0.040 0.000 2.418 271 I HA 0.313 4.484 4.170 0.000 0.000 0.287 271 I C 0.478 176.583 176.117 -0.020 0.000 1.008 271 I CA -0.584 60.696 61.300 -0.034 0.000 1.104 271 I CB 1.304 39.309 38.000 0.008 0.000 1.264 271 I HN 0.189 nan 8.210 nan 0.000 0.438 272 K N 4.404 124.779 120.400 -0.043 0.000 2.318 272 K HA 0.540 4.861 4.320 0.000 0.000 0.249 272 K C -0.987 175.579 176.600 -0.057 0.000 0.942 272 K CA -1.005 55.251 56.287 -0.052 0.000 0.808 272 K CB 1.778 34.236 32.500 -0.069 0.000 1.189 272 K HN 0.481 nan 8.250 nan 0.000 0.428 273 N N -0.045 118.603 118.700 -0.087 0.000 2.347 273 N HA -0.048 4.693 4.740 0.000 0.000 0.253 273 N C 0.988 176.436 175.510 -0.103 0.000 1.274 273 N CA 0.045 53.054 53.050 -0.069 0.000 0.941 273 N CB -0.114 38.236 38.487 -0.228 0.000 1.200 273 N HN 0.784 nan 8.380 nan 0.000 0.514 274 H N -1.795 117.215 119.070 -0.100 0.000 2.457 274 H HA 0.047 4.603 4.556 0.000 0.000 0.297 274 H C 0.987 176.266 175.328 -0.082 0.000 1.092 274 H CA 1.029 57.029 56.048 -0.079 0.000 1.309 274 H CB 0.047 29.785 29.762 -0.041 0.000 1.382 274 H HN 0.398 nan 8.280 nan 0.000 0.535 275 R N 0.384 120.453 120.500 -0.718 0.000 2.310 275 R HA 0.022 4.363 4.340 0.000 0.000 0.202 275 R C 0.116 176.257 176.300 -0.266 0.000 0.933 275 R CA 0.713 56.513 56.100 -0.500 0.000 1.054 275 R CB 0.132 30.101 30.300 -0.552 0.000 0.985 275 R HN 0.578 nan 8.270 nan 0.000 0.489 276 E N -0.336 119.733 120.200 -0.218 0.000 4.155 276 E HA -0.190 4.160 4.350 0.000 0.000 0.367 276 E C -0.834 175.698 176.600 -0.113 0.000 0.631 276 E CA 0.643 56.962 56.400 -0.135 0.000 1.351 276 E CB -0.831 28.806 29.700 -0.104 0.000 1.759 276 E HN 0.413 nan 8.360 nan 0.000 0.401 277 E N 0.876 120.989 120.200 -0.145 0.000 2.975 277 E HA -0.052 4.299 4.350 0.000 0.000 0.269 277 E C -0.412 176.147 176.600 -0.068 0.000 0.905 277 E CA 0.749 57.080 56.400 -0.115 0.000 0.967 277 E CB 0.496 30.082 29.700 -0.190 0.000 0.925 277 E HN 0.011 nan 8.360 nan 0.000 0.507 278 V N 4.624 124.543 119.914 0.007 0.000 2.406 278 V HA 0.051 4.172 4.120 0.000 0.000 0.272 278 V C 1.058 177.195 176.094 0.072 0.000 1.043 278 V CA -0.186 62.144 62.300 0.050 0.000 0.915 278 V CB 1.018 32.915 31.823 0.123 0.000 0.988 278 V HN 0.668 nan 8.190 nan 0.000 0.466 279 V N 1.285 121.229 119.914 0.051 0.000 3.661 279 V HA 0.738 4.858 4.120 0.000 0.000 0.271 279 V C 0.705 176.852 176.094 0.089 0.000 1.315 279 V CA 0.694 63.032 62.300 0.065 0.000 1.072 279 V CB 0.151 32.013 31.823 0.066 0.000 0.830 279 V HN 0.978 nan 8.190 nan 0.000 0.443 280 G N -0.529 108.328 108.800 0.095 0.000 2.702 280 G HA2 0.581 4.541 3.960 0.000 0.000 0.296 280 G HA3 0.581 4.541 3.960 0.000 0.000 0.296 280 G C -1.800 173.161 174.900 0.101 0.000 1.463 280 G CA -0.230 44.937 45.100 0.113 0.000 0.890 280 G HN 0.336 nan 8.290 nan 0.000 0.534 281 V N -0.113 119.896 119.914 0.159 0.000 2.789 281 V HA 0.921 5.041 4.120 0.000 0.000 0.311 281 V C 0.126 176.366 176.094 0.244 0.000 1.073 281 V CA -0.515 61.863 62.300 0.130 0.000 0.921 281 V CB 1.657 33.514 31.823 0.056 0.000 1.009 281 V HN 1.648 nan 8.190 nan 0.000 0.426 282 A N 3.794 126.726 122.820 0.186 0.000 2.398 282 A HA 0.856 5.176 4.320 0.000 0.000 0.301 282 A C -0.877 176.951 177.584 0.407 0.000 1.041 282 A CA -0.576 51.653 52.037 0.320 0.000 0.711 282 A CB 1.930 21.099 19.000 0.280 0.000 1.240 282 A HN 0.898 nan 8.150 nan 0.000 0.420 283 Q N 1.453 121.536 119.800 0.473 0.000 2.456 283 Q HA 0.826 5.166 4.340 0.000 0.000 0.283 283 Q C -1.205 174.978 176.000 0.305 0.000 1.084 283 Q CA -0.810 55.234 55.803 0.402 0.000 0.801 283 Q CB 2.369 31.264 28.738 0.262 0.000 1.434 283 Q HN 1.336 nan 8.270 nan 0.000 0.419 284 A N 2.499 125.387 122.820 0.113 0.000 2.331 284 A HA 0.701 5.021 4.320 0.000 0.000 0.320 284 A C -1.123 176.548 177.584 0.145 0.000 1.138 284 A CA -0.745 51.274 52.037 -0.031 0.000 0.790 284 A CB 0.901 19.717 19.000 -0.307 0.000 1.206 284 A HN 0.658 nan 8.150 nan 0.000 0.470 285 I N 2.193 122.802 120.570 0.065 0.000 2.378 285 I HA 0.344 4.514 4.170 0.000 0.000 0.291 285 I C -0.524 175.661 176.117 0.113 0.000 0.992 285 I CA -0.123 61.273 61.300 0.160 0.000 1.154 285 I CB 1.290 39.353 38.000 0.104 0.000 1.315 285 I HN 0.673 nan 8.210 nan 0.000 0.448 286 N N 4.105 122.848 118.700 0.072 0.000 2.522 286 N HA -0.195 4.546 4.740 0.000 0.000 0.281 286 N C -0.258 175.148 175.510 -0.174 0.000 1.267 286 N CA 0.338 53.347 53.050 -0.068 0.000 0.675 286 N CB -0.484 38.038 38.487 0.058 0.000 0.890 286 N HN 0.645 nan 8.380 nan 0.000 0.542 287 K N 1.894 121.995 120.400 -0.499 0.000 2.437 287 K HA -0.049 4.271 4.320 0.000 0.000 0.277 287 K C 0.239 176.732 176.600 -0.177 0.000 1.073 287 K CA 0.239 56.289 56.287 -0.394 0.000 1.105 287 K CB 0.441 32.516 32.500 -0.709 0.000 0.881 287 K HN 0.192 nan 8.250 nan 0.000 0.475 288 K N 2.278 122.631 120.400 -0.078 0.000 2.559 288 K HA -0.057 4.263 4.320 0.000 0.000 0.279 288 K C -0.555 176.015 176.600 -0.050 0.000 0.967 288 K CA 0.796 57.053 56.287 -0.050 0.000 1.000 288 K CB 0.435 32.924 32.500 -0.018 0.000 0.890 288 K HN 0.654 nan 8.250 nan 0.000 0.501 289 S N -0.317 115.357 115.700 -0.044 0.000 2.744 289 S HA 0.247 4.717 4.470 0.000 0.000 0.310 289 S C -0.319 174.257 174.600 -0.040 0.000 0.896 289 S CA -0.267 57.905 58.200 -0.047 0.000 0.807 289 S CB 0.643 63.798 63.200 -0.075 0.000 1.007 289 S HN 0.765 nan 8.310 nan 0.000 0.483 290 G N 2.264 111.046 108.800 -0.030 0.000 3.690 290 G HA2 0.248 4.208 3.960 0.000 0.000 0.283 290 G HA3 0.248 4.208 3.960 0.000 0.000 0.283 290 G C 0.218 175.101 174.900 -0.028 0.000 1.057 290 G CA -0.071 45.012 45.100 -0.028 0.000 0.821 290 G HN 0.832 nan 8.290 nan 0.000 0.526 291 N N -1.020 117.660 118.700 -0.032 0.000 2.480 291 N HA 0.330 5.070 4.740 0.000 0.000 0.281 291 N C 0.945 176.430 175.510 -0.043 0.000 1.381 291 N CA -0.317 52.713 53.050 -0.032 0.000 0.903 291 N CB 0.822 39.295 38.487 -0.024 0.000 1.274 291 N HN 0.053 nan 8.380 nan 0.000 0.505 292 G N -0.019 108.749 108.800 -0.053 0.000 2.306 292 G HA2 -0.119 3.841 3.960 0.000 0.000 0.274 292 G HA3 -0.119 3.841 3.960 0.000 0.000 0.274 292 G C 0.351 175.207 174.900 -0.073 0.000 0.890 292 G CA 0.189 45.250 45.100 -0.065 0.000 1.298 292 G HN 0.705 nan 8.290 nan 0.000 0.445 293 G N -0.803 107.939 108.800 -0.096 0.000 2.887 293 G HA2 0.849 4.809 3.960 0.000 0.000 0.277 293 G HA3 0.849 4.809 3.960 0.000 0.000 0.277 293 G C -0.128 174.681 174.900 -0.151 0.000 1.346 293 G CA 0.289 45.329 45.100 -0.099 0.000 1.058 293 G HN 0.566 nan 8.290 nan 0.000 0.535 294 T N -1.102 113.370 114.554 -0.137 0.000 2.762 294 T HA 0.573 4.923 4.350 0.000 0.000 0.272 294 T C -1.358 173.232 174.700 -0.184 0.000 0.982 294 T CA -0.251 61.742 62.100 -0.178 0.000 1.013 294 T CB 0.919 69.754 68.868 -0.055 0.000 1.309 294 T HN 0.125 nan 8.240 nan 0.000 0.572 295 F N 2.344 122.309 119.950 0.026 0.000 2.405 295 F HA 0.364 4.892 4.527 0.000 0.000 0.355 295 F C 1.240 177.063 175.800 0.039 0.000 1.121 295 F CA -0.814 57.205 58.000 0.031 0.000 1.112 295 F CB 0.537 39.563 39.000 0.044 0.000 1.126 295 F HN 0.371 nan 8.300 nan 0.000 0.481 296 T N 2.565 117.273 114.554 0.257 0.000 2.903 296 T HA -0.016 4.335 4.350 0.000 0.000 0.314 296 T C 1.489 176.269 174.700 0.134 0.000 1.078 296 T CA -0.424 61.767 62.100 0.151 0.000 1.114 296 T CB 0.777 69.717 68.868 0.120 0.000 0.987 296 T HN 0.691 nan 8.240 nan 0.000 0.548 297 E N 1.009 121.268 120.200 0.099 0.000 2.049 297 E HA -0.249 4.102 4.350 0.000 0.000 0.198 297 E C 2.243 178.892 176.600 0.082 0.000 1.007 297 E CA 1.254 57.704 56.400 0.083 0.000 0.809 297 E CB -0.047 29.691 29.700 0.063 0.000 0.749 297 E HN 0.526 nan 8.360 nan 0.000 0.450 298 K N 0.800 121.247 120.400 0.078 0.000 2.089 298 K HA -0.243 4.077 4.320 0.000 0.000 0.210 298 K C 1.619 178.274 176.600 0.091 0.000 1.048 298 K CA 1.881 58.214 56.287 0.077 0.000 0.926 298 K CB -0.226 32.315 32.500 0.068 0.000 0.714 298 K HN 0.089 nan 8.250 nan 0.000 0.448 299 D N 0.800 121.263 120.400 0.105 0.000 2.097 299 D HA -0.112 4.528 4.640 0.000 0.000 0.197 299 D C 1.795 178.155 176.300 0.101 0.000 0.984 299 D CA 0.919 54.980 54.000 0.103 0.000 0.826 299 D CB -0.049 40.843 40.800 0.154 0.000 0.973 299 D HN 0.318 nan 8.370 nan 0.000 0.460 300 E N 0.652 120.918 120.200 0.110 0.000 2.082 300 E HA -0.267 4.083 4.350 0.000 0.000 0.215 300 E C 2.055 178.742 176.600 0.145 0.000 1.048 300 E CA 1.601 58.079 56.400 0.130 0.000 0.869 300 E CB 0.048 29.806 29.700 0.096 0.000 0.773 300 E HN 0.213 nan 8.360 nan 0.000 0.466 301 K N 0.364 120.830 120.400 0.110 0.000 1.980 301 K HA -0.226 4.094 4.320 0.000 0.000 0.223 301 K C 1.917 178.597 176.600 0.133 0.000 1.052 301 K CA 1.974 58.321 56.287 0.100 0.000 0.974 301 K CB -0.413 32.135 32.500 0.080 0.000 0.734 301 K HN 0.111 nan 8.250 nan 0.000 0.447 302 D N 0.169 120.652 120.400 0.138 0.000 2.191 302 D HA -0.239 4.401 4.640 0.000 0.000 0.190 302 D C 1.609 178.065 176.300 0.259 0.000 1.007 302 D CA 1.418 55.518 54.000 0.166 0.000 0.865 302 D CB -0.506 40.368 40.800 0.124 0.000 0.929 302 D HN 0.261 nan 8.370 nan 0.000 0.447 303 F N 0.395 120.376 119.950 0.052 0.000 2.186 303 F HA -0.107 4.420 4.527 0.000 0.000 0.299 303 F C 2.220 178.086 175.800 0.110 0.000 1.090 303 F CA 0.966 58.998 58.000 0.052 0.000 1.307 303 F CB 0.225 39.216 39.000 -0.015 0.000 1.019 303 F HN -0.016 nan 8.300 nan 0.000 0.489 304 A N 0.007 122.900 122.820 0.121 0.000 2.021 304 A HA 0.124 4.445 4.320 0.000 0.000 0.216 304 A C 2.168 179.766 177.584 0.024 0.000 1.163 304 A CA 0.941 52.960 52.037 -0.029 0.000 0.676 304 A CB -0.994 17.995 19.000 -0.018 0.000 0.818 304 A HN 0.444 nan 8.150 nan 0.000 0.453 305 A N -0.515 122.367 122.820 0.104 0.000 1.829 305 A HA -0.170 4.151 4.320 0.000 0.000 0.216 305 A C 2.054 179.757 177.584 0.198 0.000 1.207 305 A CA 1.684 53.797 52.037 0.127 0.000 0.622 305 A CB -1.359 17.747 19.000 0.177 0.000 0.846 305 A HN 0.777 nan 8.150 nan 0.000 0.447 306 Y N 0.772 121.181 120.300 0.182 0.000 2.132 306 Y HA -0.308 4.242 4.550 0.000 0.000 0.280 306 Y C 2.005 178.003 175.900 0.164 0.000 1.193 306 Y CA 2.231 60.465 58.100 0.222 0.000 1.157 306 Y CB -0.357 38.216 38.460 0.188 0.000 0.966 306 Y HN 0.265 nan 8.280 nan 0.000 0.511 307 L N -0.310 121.084 121.223 0.284 0.000 2.042 307 L HA -0.263 4.077 4.340 0.000 0.000 0.210 307 L C 2.878 179.717 176.870 -0.052 0.000 1.076 307 L CA 1.147 56.035 54.840 0.080 0.000 0.749 307 L CB -1.164 40.833 42.059 -0.104 0.000 0.893 307 L HN 0.375 nan 8.230 nan 0.000 0.432 308 A N -0.008 122.749 122.820 -0.105 0.000 1.948 308 A HA -0.227 4.093 4.320 0.000 0.000 0.220 308 A C 2.053 179.446 177.584 -0.319 0.000 1.177 308 A CA 1.619 53.528 52.037 -0.213 0.000 0.636 308 A CB -0.809 18.026 19.000 -0.273 0.000 0.815 308 A HN 0.296 nan 8.150 nan 0.000 0.449 309 F N -0.220 119.650 119.950 -0.133 0.000 2.051 309 F HA -0.263 4.264 4.527 0.001 0.000 0.296 309 F C 2.813 178.527 175.800 -0.142 0.000 1.122 309 F CA 1.551 59.456 58.000 -0.159 0.000 1.201 309 F CB -1.019 37.832 39.000 -0.249 0.000 0.978 309 F HN 0.266 nan 8.300 nan 0.000 0.472 310 C N 0.353 119.622 119.300 -0.051 0.000 2.369 310 C HA -0.283 4.177 4.460 0.000 0.000 0.273 310 C C 3.090 178.106 174.990 0.045 0.000 1.172 310 C CA 1.337 60.359 59.018 0.006 0.000 1.791 310 C CB -1.885 25.890 27.740 0.058 0.000 2.086 310 C HN 0.729 nan 8.230 nan 0.000 0.459 311 G N -0.481 108.329 108.800 0.016 0.000 2.432 311 G HA2 -0.151 3.810 3.960 0.000 0.000 0.219 311 G HA3 -0.151 3.810 3.960 0.000 0.000 0.219 311 G C 1.431 176.379 174.900 0.080 0.000 1.135 311 G CA 0.857 45.977 45.100 0.033 0.000 0.767 311 G HN 0.574 nan 8.290 nan 0.000 0.550 312 I N -0.014 120.595 120.570 0.066 0.000 2.130 312 I HA -0.108 4.062 4.170 0.000 0.000 0.234 312 I C 2.794 178.988 176.117 0.128 0.000 1.067 312 I CA 0.480 61.849 61.300 0.113 0.000 1.339 312 I CB -0.347 37.689 38.000 0.059 0.000 1.073 312 I HN 0.012 nan 8.210 nan 0.000 0.405 313 V N 1.118 121.092 119.914 0.101 0.000 2.277 313 V HA -0.356 3.764 4.120 0.000 0.000 0.253 313 V C 2.389 178.539 176.094 0.093 0.000 1.067 313 V CA 1.999 64.353 62.300 0.089 0.000 1.047 313 V CB -0.696 31.182 31.823 0.091 0.000 0.649 313 V HN 0.385 nan 8.190 nan 0.000 0.447 314 L N -0.800 120.487 121.223 0.106 0.000 2.017 314 L HA -0.239 4.102 4.340 0.000 0.000 0.208 314 L C 2.658 179.602 176.870 0.124 0.000 1.073 314 L CA 2.103 57.007 54.840 0.106 0.000 0.745 314 L CB -0.666 41.456 42.059 0.105 0.000 0.894 314 L HN 0.504 nan 8.230 nan 0.000 0.432 315 H N -0.342 118.763 119.070 0.058 0.000 2.421 315 H HA -0.160 4.396 4.556 0.000 0.000 0.298 315 H C 1.801 177.171 175.328 0.069 0.000 1.087 315 H CA 1.435 57.521 56.048 0.063 0.000 1.330 315 H CB 0.346 30.158 29.762 0.082 0.000 1.388 315 H HN 0.385 nan 8.280 nan 0.000 0.526 316 N N 0.679 119.353 118.700 -0.044 0.000 2.216 316 N HA -0.076 4.665 4.740 0.000 0.000 0.183 316 N C 2.099 177.594 175.510 -0.025 0.000 1.017 316 N CA 1.140 54.139 53.050 -0.085 0.000 0.861 316 N CB -0.494 37.978 38.487 -0.024 0.000 0.986 316 N HN 0.414 nan 8.380 nan 0.000 0.428 317 A N 1.203 124.039 122.820 0.026 0.000 1.908 317 A HA -0.205 4.115 4.320 0.000 0.000 0.218 317 A C 2.136 179.762 177.584 0.070 0.000 1.181 317 A CA 1.545 53.631 52.037 0.081 0.000 0.627 317 A CB -0.619 18.430 19.000 0.082 0.000 0.818 317 A HN 0.336 nan 8.150 nan 0.000 0.445 318 Q N -0.114 119.693 119.800 0.012 0.000 2.079 318 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 318 Q C 1.995 177.980 176.000 -0.025 0.000 0.974 318 Q CA 1.655 57.457 55.803 -0.001 0.000 0.840 318 Q CB -0.256 28.492 28.738 0.016 0.000 0.898 318 Q HN 0.658 nan 8.270 nan 0.000 0.430 319 L N -0.120 121.047 121.223 -0.093 0.000 2.141 319 L HA -0.146 4.194 4.340 0.000 0.000 0.209 319 L C 2.480 179.369 176.870 0.033 0.000 1.094 319 L CA 1.096 55.892 54.840 -0.073 0.000 0.763 319 L CB -0.593 41.367 42.059 -0.164 0.000 0.908 319 L HN 0.229 nan 8.230 nan 0.000 0.437 320 Y N 0.930 121.194 120.300 -0.059 0.000 2.242 320 Y HA -0.198 4.352 4.550 0.000 0.000 0.291 320 Y C 2.380 178.276 175.900 -0.006 0.000 1.137 320 Y CA 1.501 59.585 58.100 -0.026 0.000 1.181 320 Y CB -0.039 38.408 38.460 -0.021 0.000 0.989 320 Y HN 0.171 nan 8.280 nan 0.000 0.527 321 E N -1.220 118.932 120.200 -0.081 0.000 2.285 321 E HA -0.102 4.248 4.350 0.000 0.000 0.194 321 E C 1.897 178.441 176.600 -0.093 0.000 0.997 321 E CA 1.149 57.462 56.400 -0.146 0.000 0.845 321 E CB 0.071 29.743 29.700 -0.047 0.000 0.782 321 E HN 0.411 nan 8.360 nan 0.000 0.491 322 T N 0.123 114.648 114.554 -0.048 0.000 2.821 322 T HA -0.132 4.218 4.350 0.000 0.000 0.267 322 T C 2.055 176.743 174.700 -0.020 0.000 1.046 322 T CA 1.428 63.521 62.100 -0.013 0.000 1.139 322 T CB -0.079 68.792 68.868 0.005 0.000 0.871 322 T HN 0.203 nan 8.240 nan 0.000 0.454 323 S N 2.158 117.818 115.700 -0.066 0.000 2.362 323 S HA 0.070 4.540 4.470 0.000 0.000 0.221 323 S C 2.093 176.639 174.600 -0.090 0.000 1.032 323 S CA 0.527 58.693 58.200 -0.057 0.000 0.973 323 S CB -0.822 62.352 63.200 -0.042 0.000 0.849 323 S HN 0.354 nan 8.310 nan 0.000 0.465 324 L N 1.097 122.188 121.223 -0.219 0.000 2.034 324 L HA -0.194 4.147 4.340 0.000 0.000 0.217 324 L C 2.590 179.450 176.870 -0.018 0.000 1.077 324 L CA 1.486 56.220 54.840 -0.176 0.000 0.769 324 L CB -0.872 41.010 42.059 -0.295 0.000 0.890 324 L HN 0.282 nan 8.230 nan 0.000 0.435 325 L N -0.749 120.493 121.223 0.032 0.000 2.027 325 L HA -0.200 4.140 4.340 0.000 0.000 0.206 325 L C 2.554 179.547 176.870 0.206 0.000 1.074 325 L CA 1.207 56.173 54.840 0.209 0.000 0.745 325 L CB -0.419 41.779 42.059 0.231 0.000 0.898 325 L HN 0.223 nan 8.230 nan 0.000 0.433 326 E N 0.045 120.302 120.200 0.096 0.000 2.160 326 E HA -0.240 4.110 4.350 0.000 0.000 0.195 326 E C 1.812 178.428 176.600 0.027 0.000 0.991 326 E CA 1.408 57.838 56.400 0.050 0.000 0.810 326 E CB 0.025 29.744 29.700 0.033 0.000 0.742 326 E HN 0.417 nan 8.360 nan 0.000 0.466 327 N N 0.191 118.911 118.700 0.034 0.000 2.022 327 N HA -0.199 4.541 4.740 0.000 0.000 0.194 327 N C 1.637 177.173 175.510 0.043 0.000 1.057 327 N CA 1.496 54.564 53.050 0.030 0.000 0.849 327 N CB -0.045 38.454 38.487 0.020 0.000 1.044 327 N HN -0.095 nan 8.380 nan 0.000 0.424 328 K N 1.066 121.527 120.400 0.103 0.000 2.097 328 K HA -0.255 4.065 4.320 0.000 0.000 0.214 328 K C 2.012 178.661 176.600 0.083 0.000 1.052 328 K CA 1.532 57.924 56.287 0.175 0.000 0.932 328 K CB -0.153 32.564 32.500 0.362 0.000 0.716 328 K HN 0.096 nan 8.250 nan 0.000 0.455 329 R N 0.029 120.448 120.500 -0.135 0.000 2.091 329 R HA -0.146 4.194 4.340 0.000 0.000 0.238 329 R C 1.717 177.930 176.300 -0.145 0.000 1.136 329 R CA 1.950 57.769 56.100 -0.469 0.000 0.959 329 R CB -0.226 29.703 30.300 -0.618 0.000 0.856 329 R HN 0.259 nan 8.270 nan 0.000 0.437 330 N N 0.575 119.237 118.700 -0.063 0.000 2.216 330 N HA -0.131 4.609 4.740 0.000 0.000 0.183 330 N C 1.674 177.171 175.510 -0.022 0.000 1.017 330 N CA 1.241 54.279 53.050 -0.020 0.000 0.861 330 N CB -0.149 38.346 38.487 0.013 0.000 0.986 330 N HN 0.412 nan 8.380 nan 0.000 0.428 331 Q N 0.354 120.148 119.800 -0.011 0.000 2.045 331 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 331 Q C 2.066 178.052 176.000 -0.023 0.000 0.991 331 Q CA 1.473 57.270 55.803 -0.010 0.000 0.851 331 Q CB -0.328 28.419 28.738 0.015 0.000 0.911 331 Q HN 0.130 nan 8.270 nan 0.000 0.418 332 V N 1.551 121.453 119.914 -0.020 0.000 2.250 332 V HA -0.313 3.807 4.120 0.000 0.000 0.250 332 V C 2.271 178.327 176.094 -0.064 0.000 1.060 332 V CA 1.884 64.147 62.300 -0.061 0.000 1.030 332 V CB -0.691 31.044 31.823 -0.146 0.000 0.643 332 V HN 0.388 nan 8.190 nan 0.000 0.445 333 L N -1.061 120.132 121.223 -0.049 0.000 2.079 333 L HA -0.203 4.137 4.340 0.000 0.000 0.210 333 L C 2.380 179.214 176.870 -0.059 0.000 1.081 333 L CA 1.619 56.427 54.840 -0.054 0.000 0.752 333 L CB -0.214 41.806 42.059 -0.066 0.000 0.896 333 L HN 0.335 nan 8.230 nan 0.000 0.433 334 L N -0.750 120.424 121.223 -0.083 0.000 2.056 334 L HA -0.254 4.086 4.340 0.000 0.000 0.207 334 L C 2.135 178.928 176.870 -0.129 0.000 1.078 334 L CA 1.208 55.966 54.840 -0.137 0.000 0.749 334 L CB -0.523 41.474 42.059 -0.103 0.000 0.901 334 L HN 0.233 nan 8.230 nan 0.000 0.433 335 D N -0.162 120.188 120.400 -0.083 0.000 2.097 335 D HA -0.154 4.486 4.640 0.000 0.000 0.195 335 D C 2.337 178.593 176.300 -0.072 0.000 0.989 335 D CA 1.103 55.062 54.000 -0.068 0.000 0.827 335 D CB -0.091 40.681 40.800 -0.048 0.000 0.966 335 D HN 0.173 nan 8.370 nan 0.000 0.456 336 L N 0.282 121.470 121.223 -0.057 0.000 2.141 336 L HA -0.083 4.257 4.340 0.000 0.000 0.209 336 L C 2.405 179.230 176.870 -0.075 0.000 1.094 336 L CA 0.901 55.741 54.840 0.000 0.000 0.763 336 L CB -0.730 41.393 42.059 0.106 0.000 0.908 336 L HN -0.004 nan 8.230 nan 0.000 0.437 337 A N 0.955 123.651 122.820 -0.206 0.000 1.841 337 A HA -0.233 4.087 4.320 0.000 0.000 0.216 337 A C 2.561 180.002 177.584 -0.239 0.000 1.199 337 A CA 2.366 54.123 52.037 -0.466 0.000 0.621 337 A CB -0.849 17.716 19.000 -0.725 0.000 0.835 337 A HN 0.475 nan 8.150 nan 0.000 0.445 338 S N 0.200 115.830 115.700 -0.115 0.000 2.368 338 S HA -0.258 4.213 4.470 0.000 0.000 0.226 338 S C 1.854 176.433 174.600 -0.034 0.000 1.044 338 S CA 1.622 59.804 58.200 -0.029 0.000 1.062 338 S CB -0.909 62.264 63.200 -0.045 0.000 0.931 338 S HN 0.423 nan 8.310 nan 0.000 0.440 339 L N 2.032 123.215 121.223 -0.066 0.000 1.941 339 L HA -0.189 4.151 4.340 0.000 0.000 0.224 339 L C 2.542 179.362 176.870 -0.083 0.000 1.081 339 L CA 2.260 57.066 54.840 -0.057 0.000 0.784 339 L CB -0.537 41.496 42.059 -0.044 0.000 0.894 339 L HN 0.523 nan 8.230 nan 0.000 0.436 340 I N -3.916 116.554 120.570 -0.167 0.000 2.423 340 I HA -0.283 3.887 4.170 0.000 0.000 0.254 340 I C 1.957 177.951 176.117 -0.205 0.000 1.151 340 I CA 1.441 62.601 61.300 -0.233 0.000 1.421 340 I CB -0.569 37.196 38.000 -0.391 0.000 1.079 340 I HN 0.104 nan 8.210 nan 0.000 0.431 341 F N 1.822 121.713 119.950 -0.098 0.000 2.748 341 F HA 0.042 4.569 4.527 0.000 0.000 0.299 341 F C 2.391 178.138 175.800 -0.088 0.000 1.154 341 F CA 0.793 58.732 58.000 -0.101 0.000 1.446 341 F CB -0.720 38.201 39.000 -0.132 0.000 1.112 341 F HN 0.281 nan 8.300 nan 0.000 0.584 342 E N 0.557 120.801 120.200 0.073 0.000 2.077 342 E HA -0.162 4.188 4.350 0.000 0.000 0.193 342 E C 0.259 176.859 176.600 -0.001 0.000 0.989 342 E CA 1.134 57.548 56.400 0.023 0.000 0.800 342 E CB 0.085 29.781 29.700 -0.006 0.000 0.746 342 E HN 0.324 nan 8.360 nan 0.000 0.452 343 E N 0.248 120.441 120.200 -0.012 0.000 3.108 343 E HA 0.112 4.462 4.350 0.000 0.000 0.228 343 E C -1.210 175.354 176.600 -0.060 0.000 1.176 343 E CA -0.096 56.274 56.400 -0.050 0.000 0.881 343 E CB 1.236 30.903 29.700 -0.054 0.000 1.354 343 E HN 0.170 nan 8.360 nan 0.000 0.400 344 Q N 1.287 121.054 119.800 -0.055 0.000 2.642 344 Q HA 0.067 4.407 4.340 0.000 0.000 0.319 344 Q C 0.407 176.343 176.000 -0.106 0.000 1.030 344 Q CA 0.210 55.994 55.803 -0.032 0.000 0.943 344 Q CB 0.323 29.082 28.738 0.036 0.000 1.323 344 Q HN 0.285 nan 8.270 nan 0.000 0.419 345 Q N -0.841 118.853 119.800 -0.177 0.000 2.245 345 Q HA 0.194 4.534 4.340 0.000 0.000 0.250 345 Q C -0.119 175.864 176.000 -0.029 0.000 0.830 345 Q CA 0.170 55.769 55.803 -0.341 0.000 0.950 345 Q CB 1.520 29.863 28.738 -0.657 0.000 1.124 345 Q HN 0.037 nan 8.270 nan 0.000 0.502 346 S N 0.401 116.097 115.700 -0.007 0.000 2.746 346 S HA 0.227 4.697 4.470 0.000 0.000 0.273 346 S C 0.383 174.999 174.600 0.028 0.000 1.172 346 S CA -0.377 57.850 58.200 0.045 0.000 1.116 346 S CB 0.414 63.636 63.200 0.036 0.000 1.057 346 S HN 0.180 nan 8.310 nan 0.000 0.483 347 L N 4.146 125.396 121.223 0.044 0.000 2.107 347 L HA -0.227 4.114 4.340 0.000 0.000 0.240 347 L C 2.357 179.232 176.870 0.007 0.000 1.115 347 L CA 2.682 57.536 54.840 0.024 0.000 0.840 347 L CB -1.264 40.825 42.059 0.049 0.000 0.935 347 L HN 0.880 nan 8.230 nan 0.000 0.449 348 E N -1.253 118.983 120.200 0.060 0.000 2.048 348 E HA -0.225 4.125 4.350 0.000 0.000 0.202 348 E C 2.182 178.807 176.600 0.040 0.000 1.021 348 E CA 2.156 58.623 56.400 0.112 0.000 0.825 348 E CB -0.450 29.337 29.700 0.145 0.000 0.756 348 E HN 0.284 nan 8.360 nan 0.000 0.454 349 V N 0.694 120.622 119.914 0.023 0.000 2.236 349 V HA -0.343 3.777 4.120 0.000 0.000 0.255 349 V C 2.396 178.448 176.094 -0.070 0.000 1.068 349 V CA 2.357 64.651 62.300 -0.010 0.000 1.044 349 V CB -0.481 31.333 31.823 -0.015 0.000 0.653 349 V HN 0.477 nan 8.190 nan 0.000 0.448 350 I N -0.993 119.521 120.570 -0.093 0.000 2.286 350 I HA -0.204 3.966 4.170 0.000 0.000 0.245 350 I C 2.159 178.143 176.117 -0.222 0.000 1.104 350 I CA 1.399 62.622 61.300 -0.129 0.000 1.397 350 I CB -0.020 37.920 38.000 -0.101 0.000 1.072 350 I HN 0.282 nan 8.210 nan 0.000 0.417 351 L N 0.677 121.703 121.223 -0.329 0.000 2.081 351 L HA -0.285 4.055 4.340 0.000 0.000 0.212 351 L C 2.559 178.942 176.870 -0.812 0.000 1.080 351 L CA 1.674 56.147 54.840 -0.611 0.000 0.754 351 L CB -0.962 40.589 42.059 -0.847 0.000 0.893 351 L HN 0.259 nan 8.230 nan 0.000 0.433 352 K N 0.799 120.797 120.400 -0.670 0.000 2.103 352 K HA -0.209 4.111 4.320 0.000 0.000 0.207 352 K C 2.078 178.590 176.600 -0.147 0.000 1.048 352 K CA 1.553 57.660 56.287 -0.299 0.000 0.930 352 K CB 0.094 32.603 32.500 0.015 0.000 0.716 352 K HN 0.259 nan 8.250 nan 0.000 0.444 353 K N -0.160 120.158 120.400 -0.137 0.000 2.137 353 K HA 0.026 4.346 4.320 0.000 0.000 0.202 353 K C 2.030 178.620 176.600 -0.017 0.000 1.052 353 K CA 0.942 57.194 56.287 -0.058 0.000 0.961 353 K CB 0.022 32.488 32.500 -0.057 0.000 0.741 353 K HN 0.076 nan 8.250 nan 0.000 0.452 354 I N 1.420 121.962 120.570 -0.046 0.000 2.142 354 I HA -0.307 3.863 4.170 0.000 0.000 0.240 354 I C 2.493 178.649 176.117 0.064 0.000 1.078 354 I CA 1.447 62.797 61.300 0.083 0.000 1.343 354 I CB -0.356 37.628 38.000 -0.027 0.000 1.046 354 I HN 0.126 nan 8.210 nan 0.000 0.405 355 A N 0.525 123.304 122.820 -0.069 0.000 1.877 355 A HA -0.159 4.161 4.320 0.000 0.000 0.216 355 A C 2.533 180.130 177.584 0.021 0.000 1.186 355 A CA 1.956 53.984 52.037 -0.015 0.000 0.620 355 A CB -1.093 17.912 19.000 0.007 0.000 0.822 355 A HN 0.422 nan 8.150 nan 0.000 0.443 356 A N -1.577 121.254 122.820 0.018 0.000 1.902 356 A HA -0.117 4.204 4.320 0.000 0.000 0.217 356 A C 2.347 179.936 177.584 0.009 0.000 1.181 356 A CA 2.391 54.441 52.037 0.022 0.000 0.623 356 A CB -1.272 17.741 19.000 0.021 0.000 0.818 356 A HN 0.416 nan 8.150 nan 0.000 0.443 357 T N -0.396 114.161 114.554 0.005 0.000 2.821 357 T HA -0.009 4.342 4.350 0.000 0.000 0.267 357 T C 1.745 176.412 174.700 -0.055 0.000 1.046 357 T CA 1.377 63.464 62.100 -0.022 0.000 1.139 357 T CB -0.349 68.512 68.868 -0.012 0.000 0.871 357 T HN 0.393 nan 8.240 nan 0.000 0.454 358 I N 0.367 120.907 120.570 -0.049 0.000 2.141 358 I HA -0.055 4.115 4.170 0.000 0.000 0.236 358 I C 2.111 178.220 176.117 -0.012 0.000 1.071 358 I CA 1.062 62.329 61.300 -0.054 0.000 1.345 358 I CB -0.281 37.723 38.000 0.006 0.000 1.066 358 I HN 0.167 nan 8.210 nan 0.000 0.406 359 I N 0.068 120.637 120.570 -0.003 0.000 2.227 359 I HA -0.423 3.747 4.170 0.000 0.000 0.250 359 I C 2.679 178.789 176.117 -0.012 0.000 1.087 359 I CA 1.461 62.759 61.300 -0.004 0.000 1.352 359 I CB -0.488 37.509 38.000 -0.005 0.000 1.043 359 I HN 0.240 nan 8.210 nan 0.000 0.425 360 S N 0.156 115.855 115.700 -0.002 0.000 2.335 360 S HA -0.196 4.275 4.470 0.000 0.000 0.216 360 S C 1.913 176.515 174.600 0.003 0.000 1.032 360 S CA 1.537 59.739 58.200 0.004 0.000 1.000 360 S CB -0.325 62.886 63.200 0.019 0.000 0.928 360 S HN 0.478 nan 8.310 nan 0.000 0.434 361 F N 1.676 121.533 119.950 -0.154 0.000 2.206 361 F HA 0.170 4.697 4.527 0.000 0.000 0.298 361 F C 1.943 177.614 175.800 -0.214 0.000 1.090 361 F CA 1.208 59.080 58.000 -0.213 0.000 1.323 361 F CB -0.234 38.551 39.000 -0.357 0.000 1.028 361 F HN 0.164 nan 8.300 nan 0.000 0.492 362 M N 0.347 119.805 119.600 -0.237 0.000 2.659 362 M HA -0.040 4.440 4.480 0.000 0.000 0.243 362 M C 0.000 176.207 176.300 -0.155 0.000 1.111 362 M CA 0.540 55.685 55.300 -0.258 0.000 1.070 362 M CB -1.214 31.332 32.600 -0.090 0.000 1.525 362 M HN 0.184 nan 8.290 nan 0.000 0.517 363 Q N 0.726 120.439 119.800 -0.145 0.000 2.402 363 Q HA -0.151 4.189 4.340 0.000 0.000 0.370 363 Q C -0.134 175.861 176.000 -0.008 0.000 1.334 363 Q CA 0.335 56.093 55.803 -0.075 0.000 1.151 363 Q CB -1.796 26.883 28.738 -0.097 0.000 1.324 363 Q HN 0.534 nan 8.270 nan 0.000 0.332 364 V N -3.379 116.552 119.914 0.028 0.000 3.284 364 V HA 0.355 4.475 4.120 0.000 0.000 0.309 364 V C 0.891 177.002 176.094 0.028 0.000 1.190 364 V CA -0.484 61.860 62.300 0.074 0.000 1.038 364 V CB 1.857 33.787 31.823 0.178 0.000 1.198 364 V HN 0.378 nan 8.190 nan 0.000 0.465 365 Q N -0.592 119.227 119.800 0.032 0.000 2.462 365 Q HA 0.364 4.704 4.340 0.000 0.000 0.224 365 Q C -0.149 175.849 176.000 -0.004 0.000 0.911 365 Q CA 0.457 56.266 55.803 0.010 0.000 0.925 365 Q CB 0.721 29.465 28.738 0.011 0.000 1.063 365 Q HN 0.737 nan 8.270 nan 0.000 0.572 366 K N -0.254 120.145 120.400 -0.002 0.000 2.435 366 K HA 0.523 4.844 4.320 0.000 0.000 0.251 366 K C -1.396 175.157 176.600 -0.079 0.000 0.954 366 K CA -0.631 55.600 56.287 -0.092 0.000 0.820 366 K CB 2.691 35.172 32.500 -0.032 0.000 1.292 366 K HN 0.016 nan 8.250 nan 0.000 0.436 367 C N 0.650 119.847 119.300 -0.171 0.000 2.626 367 C HA 0.725 5.185 4.460 0.000 0.000 0.310 367 C C -1.085 173.845 174.990 -0.099 0.000 1.191 367 C CA 0.012 58.986 59.018 -0.074 0.000 1.517 367 C CB 1.286 29.013 27.740 -0.021 0.000 2.102 367 C HN 0.825 nan 8.230 nan 0.000 0.479 368 T N 5.947 120.501 114.554 -0.001 0.000 3.170 368 T HA 0.419 4.769 4.350 0.000 0.000 0.315 368 T C -0.867 173.780 174.700 -0.088 0.000 0.967 368 T CA 0.008 62.083 62.100 -0.042 0.000 1.024 368 T CB 0.581 69.467 68.868 0.030 0.000 1.018 368 T HN 0.591 nan 8.240 nan 0.000 0.449 369 I N 3.775 124.258 120.570 -0.146 0.000 2.353 369 I HA 0.513 4.683 4.170 0.000 0.000 0.293 369 I C -0.810 175.127 176.117 -0.300 0.000 0.992 369 I CA -0.550 60.693 61.300 -0.095 0.000 1.268 369 I CB 0.817 38.777 38.000 -0.067 0.000 1.387 369 I HN 0.468 nan 8.210 nan 0.000 0.478 370 F N 6.358 126.121 119.950 -0.313 0.000 2.458 370 F HA 0.489 5.016 4.527 0.000 0.000 0.336 370 F C 0.059 175.596 175.800 -0.439 0.000 1.114 370 F CA -0.923 56.702 58.000 -0.626 0.000 0.987 370 F CB 1.122 39.294 39.000 -1.380 0.000 1.130 370 F HN 0.111 nan 8.300 nan 0.000 0.458 371 I N 4.041 124.573 120.570 -0.064 0.000 2.307 371 I HA 0.201 4.372 4.170 0.000 0.000 0.287 371 I C 0.020 176.405 176.117 0.446 0.000 1.054 371 I CA -0.720 60.669 61.300 0.148 0.000 1.218 371 I CB 0.498 38.565 38.000 0.112 0.000 1.398 371 I HN 0.224 nan 8.210 nan 0.000 0.475 372 V N 5.227 125.523 119.914 0.637 0.000 2.839 372 V HA -0.201 3.920 4.120 0.000 0.000 0.296 372 V C 0.975 177.237 176.094 0.280 0.000 1.239 372 V CA 0.947 63.537 62.300 0.484 0.000 1.349 372 V CB -0.050 31.945 31.823 0.286 0.000 0.852 372 V HN 0.757 nan 8.190 nan 0.000 0.504 373 D N 3.845 124.368 120.400 0.205 0.000 2.350 373 D HA 0.099 4.739 4.640 0.000 0.000 0.249 373 D C 0.931 177.286 176.300 0.091 0.000 1.119 373 D CA -0.265 53.819 54.000 0.140 0.000 0.886 373 D CB 1.435 42.305 40.800 0.117 0.000 1.195 373 D HN 0.658 nan 8.370 nan 0.000 0.437 374 E N 1.687 121.934 120.200 0.079 0.000 2.208 374 E HA -0.091 4.259 4.350 0.000 0.000 0.193 374 E C 0.680 177.305 176.600 0.042 0.000 0.988 374 E CA 0.895 57.331 56.400 0.059 0.000 0.828 374 E CB 0.413 30.145 29.700 0.054 0.000 0.763 374 E HN 0.484 nan 8.360 nan 0.000 0.478 375 D N 0.093 120.517 120.400 0.040 0.000 2.394 375 D HA -0.060 4.580 4.640 0.000 0.000 0.237 375 D C 0.863 177.176 176.300 0.021 0.000 1.028 375 D CA 0.359 54.376 54.000 0.027 0.000 0.937 375 D CB -0.805 40.011 40.800 0.026 0.000 1.072 375 D HN 0.165 nan 8.370 nan 0.000 0.457 376 C N 3.213 122.527 119.300 0.023 0.000 2.669 376 C HA 0.224 4.684 4.460 0.000 0.000 0.380 376 C C 2.189 177.181 174.990 0.004 0.000 1.145 376 C CA -0.052 58.972 59.018 0.011 0.000 1.349 376 C CB -1.919 25.828 27.740 0.011 0.000 1.941 376 C HN 0.268 nan 8.230 nan 0.000 0.559 377 S N 2.174 117.874 115.700 -0.001 0.000 2.584 377 S HA -0.164 4.307 4.470 0.000 0.000 0.240 377 S C 1.217 175.796 174.600 -0.034 0.000 0.975 377 S CA 1.679 59.877 58.200 -0.003 0.000 0.949 377 S CB -0.392 62.809 63.200 0.001 0.000 0.761 377 S HN 0.958 nan 8.310 nan 0.000 0.536 378 D N 2.099 122.467 120.400 -0.054 0.000 2.096 378 D HA -0.004 4.636 4.640 0.000 0.000 0.214 378 D C 1.293 177.474 176.300 -0.198 0.000 0.974 378 D CA 1.402 55.338 54.000 -0.106 0.000 0.890 378 D CB -0.260 40.487 40.800 -0.088 0.000 1.016 378 D HN 0.490 nan 8.370 nan 0.000 0.447 379 S N -1.744 113.860 115.700 -0.160 0.000 2.690 379 S HA 0.427 4.897 4.470 0.000 0.000 0.285 379 S C -0.388 174.163 174.600 -0.082 0.000 1.135 379 S CA -0.895 57.164 58.200 -0.234 0.000 1.020 379 S CB 0.407 63.560 63.200 -0.078 0.000 1.159 379 S HN 0.210 nan 8.310 nan 0.000 0.534 380 F N 1.271 121.342 119.950 0.202 0.000 2.388 380 F HA 0.310 4.837 4.527 0.000 0.000 0.358 380 F C 1.607 177.523 175.800 0.193 0.000 1.122 380 F CA -0.852 57.284 58.000 0.227 0.000 1.056 380 F CB 1.846 41.051 39.000 0.343 0.000 1.155 380 F HN 0.772 nan 8.300 nan 0.000 0.461 381 S N 0.861 116.767 115.700 0.342 0.000 2.357 381 S HA -0.041 4.429 4.470 0.000 0.000 0.221 381 S C 0.596 175.303 174.600 0.178 0.000 1.031 381 S CA 0.349 58.677 58.200 0.213 0.000 0.982 381 S CB -0.184 63.110 63.200 0.156 0.000 0.853 381 S HN 0.495 nan 8.310 nan 0.000 0.458 382 S N 0.158 115.952 115.700 0.157 0.000 2.648 382 S HA 0.820 5.290 4.470 0.000 0.000 0.305 382 S C -0.896 173.708 174.600 0.008 0.000 1.094 382 S CA -0.828 57.424 58.200 0.087 0.000 0.983 382 S CB 2.079 65.325 63.200 0.076 0.000 1.101 382 S HN 0.145 nan 8.310 nan 0.000 0.514 383 V N 1.466 121.346 119.914 -0.056 0.000 2.817 383 V HA 0.522 4.642 4.120 0.000 0.000 0.303 383 V C -1.836 174.183 176.094 -0.124 0.000 1.151 383 V CA -0.616 61.540 62.300 -0.240 0.000 0.929 383 V CB 1.891 33.483 31.823 -0.384 0.000 1.030 383 V HN 0.937 nan 8.190 nan 0.000 0.427 384 F N 4.193 123.968 119.950 -0.292 0.000 2.507 384 F HA 0.735 5.263 4.527 0.000 0.000 0.328 384 F C -0.381 175.335 175.800 -0.139 0.000 1.136 384 F CA -0.267 57.636 58.000 -0.162 0.000 0.930 384 F CB 1.278 40.207 39.000 -0.118 0.000 1.166 384 F HN 0.735 nan 8.300 nan 0.000 0.436 385 H N 5.418 124.271 119.070 -0.361 0.000 2.630 385 H HA 0.764 5.320 4.556 0.000 0.000 0.343 385 H C -1.145 174.092 175.328 -0.153 0.000 1.232 385 H CA -0.677 55.256 56.048 -0.191 0.000 1.294 385 H CB 1.637 31.270 29.762 -0.215 0.000 1.746 385 H HN 0.684 nan 8.280 nan 0.000 0.593 386 M N 2.602 121.826 119.600 -0.625 0.000 2.362 386 M HA 0.111 4.591 4.480 0.000 0.000 0.242 386 M C -1.601 174.514 176.300 -0.310 0.000 0.995 386 M CA -0.544 54.599 55.300 -0.262 0.000 0.904 386 M CB 1.640 34.237 32.600 -0.005 0.000 2.202 386 M HN 0.691 nan 8.290 nan 0.000 0.464 387 E N 1.385 121.517 120.200 -0.112 0.000 2.312 387 E HA 0.280 4.630 4.350 0.000 0.000 0.259 387 E C 0.708 177.290 176.600 -0.030 0.000 1.122 387 E CA -0.143 56.232 56.400 -0.042 0.000 0.922 387 E CB 1.453 31.174 29.700 0.035 0.000 1.109 387 E HN 0.941 nan 8.360 nan 0.000 0.442 388 C N -1.347 117.944 119.300 -0.015 0.000 2.906 388 C HA 0.219 4.679 4.460 0.000 0.000 0.274 388 C C 0.395 175.382 174.990 -0.005 0.000 1.257 388 C CA -0.616 58.395 59.018 -0.012 0.000 1.695 388 C CB -0.738 26.995 27.740 -0.011 0.000 1.958 388 C HN 0.510 nan 8.230 nan 0.000 0.619 389 E N 1.852 122.051 120.200 -0.001 0.000 2.081 389 E HA 0.254 4.604 4.350 0.000 0.000 0.281 389 E C -0.889 175.713 176.600 0.003 0.000 0.986 389 E CA -0.066 56.335 56.400 0.001 0.000 0.796 389 E CB 0.723 30.424 29.700 0.002 0.000 1.085 389 E HN 0.423 nan 8.360 nan 0.000 0.398 390 E N 4.267 124.469 120.200 0.004 0.000 2.271 390 E HA 0.156 4.506 4.350 0.000 0.000 0.255 390 E C -0.125 176.479 176.600 0.008 0.000 1.177 390 E CA 0.286 56.691 56.400 0.009 0.000 0.946 390 E CB 0.169 29.877 29.700 0.014 0.000 1.009 390 E HN 0.460 nan 8.360 nan 0.000 0.451 391 L N 1.927 123.151 121.223 0.003 0.000 2.415 391 L HA 0.330 4.671 4.340 0.000 0.000 0.256 391 L C 0.186 177.039 176.870 -0.028 0.000 1.010 391 L CA -0.607 54.229 54.840 -0.006 0.000 0.826 391 L CB 2.207 44.260 42.059 -0.009 0.000 1.405 391 L HN 0.360 nan 8.230 nan 0.000 0.410 392 E N 1.544 121.705 120.200 -0.066 0.000 3.711 392 E HA 0.203 4.553 4.350 0.000 0.000 0.267 392 E C -1.468 174.937 176.600 -0.324 0.000 1.198 392 E CA -0.531 55.791 56.400 -0.131 0.000 1.150 392 E CB 0.821 30.550 29.700 0.049 0.000 1.297 392 E HN 0.691 nan 8.360 nan 0.000 0.399 393 K N -0.275 119.890 120.400 -0.392 0.000 2.270 393 K HA 0.705 5.025 4.320 0.000 0.000 0.248 393 K C -0.061 176.255 176.600 -0.472 0.000 1.076 393 K CA -0.810 55.267 56.287 -0.349 0.000 0.957 393 K CB 1.005 33.403 32.500 -0.171 0.000 1.400 393 K HN -0.003 nan 8.250 nan 0.000 0.573 408 N N 0.124 119.081 118.700 0.429 0.000 2.704 408 N HA 0.050 4.791 4.740 0.000 0.000 0.226 408 N C 0.047 175.805 175.510 0.413 0.000 1.368 408 N CA -0.431 52.838 53.050 0.366 0.000 1.385 408 N CB -0.499 38.133 38.487 0.242 0.000 1.500 408 N HN 0.258 nan 8.380 nan 0.000 0.580 409 Y N 1.721 122.140 120.300 0.199 0.000 2.821 409 Y HA -0.197 4.353 4.550 0.000 0.000 0.300 409 Y C 2.575 178.510 175.900 0.059 0.000 1.162 409 Y CA 0.724 58.933 58.100 0.182 0.000 1.424 409 Y CB -0.534 38.081 38.460 0.258 0.000 0.972 409 Y HN 0.388 nan 8.280 nan 0.000 0.561 410 M N -2.161 117.512 119.600 0.122 0.000 2.117 410 M HA -0.189 4.291 4.480 0.000 0.000 0.262 410 M C 1.185 177.455 176.300 -0.050 0.000 1.065 410 M CA 1.833 57.118 55.300 -0.025 0.000 1.114 410 M CB -1.052 31.445 32.600 -0.172 0.000 1.361 410 M HN 0.121 nan 8.290 nan 0.000 0.408 411 Y N 1.256 121.530 120.300 -0.044 0.000 2.220 411 Y HA 0.154 4.705 4.550 0.000 0.000 0.291 411 Y C 2.983 178.844 175.900 -0.065 0.000 1.129 411 Y CA 0.956 58.967 58.100 -0.148 0.000 1.161 411 Y CB -1.064 37.217 38.460 -0.298 0.000 0.997 411 Y HN 0.302 nan 8.280 nan 0.000 0.522 412 A N 0.161 122.941 122.820 -0.066 0.000 1.917 412 A HA -0.346 3.974 4.320 0.000 0.000 0.219 412 A C 2.141 179.830 177.584 0.175 0.000 1.182 412 A CA 2.393 54.306 52.037 -0.207 0.000 0.633 412 A CB -0.786 17.645 19.000 -0.947 0.000 0.819 412 A HN 0.462 nan 8.150 nan 0.000 0.448 413 Q N -1.964 117.959 119.800 0.206 0.000 2.137 413 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 413 Q C 1.780 177.887 176.000 0.178 0.000 0.960 413 Q CA 1.613 57.508 55.803 0.153 0.000 0.847 413 Q CB -0.510 28.291 28.738 0.104 0.000 0.915 413 Q HN 0.750 nan 8.270 nan 0.000 0.448 414 Y N -0.655 119.720 120.300 0.126 0.000 2.014 414 Y HA -0.316 4.234 4.550 0.000 0.000 0.272 414 Y C 1.898 177.873 175.900 0.125 0.000 1.164 414 Y CA 1.823 60.023 58.100 0.167 0.000 1.114 414 Y CB -0.122 38.540 38.460 0.337 0.000 0.961 414 Y HN -0.001 nan 8.280 nan 0.000 0.489 415 V N 0.745 120.934 119.914 0.459 0.000 2.667 415 V HA -0.242 3.878 4.120 0.000 0.000 0.252 415 V C 2.243 178.464 176.094 0.211 0.000 1.065 415 V CA 1.997 64.472 62.300 0.291 0.000 1.083 415 V CB -0.511 31.392 31.823 0.134 0.000 0.692 415 V HN 0.359 nan 8.190 nan 0.000 0.468 416 K N 0.325 120.842 120.400 0.196 0.000 2.001 416 K HA -0.169 4.151 4.320 0.000 0.000 0.208 416 K C 1.988 178.645 176.600 0.095 0.000 1.048 416 K CA 1.633 58.006 56.287 0.142 0.000 0.932 416 K CB -0.122 32.454 32.500 0.126 0.000 0.715 416 K HN 0.383 nan 8.250 nan 0.000 0.437 417 N N 0.009 118.755 118.700 0.076 0.000 2.331 417 N HA -0.095 4.646 4.740 0.000 0.000 0.180 417 N C 1.556 177.087 175.510 0.035 0.000 1.019 417 N CA 1.168 54.231 53.050 0.021 0.000 0.881 417 N CB -0.190 38.275 38.487 -0.037 0.000 0.972 417 N HN 0.198 nan 8.380 nan 0.000 0.435 418 T N 0.078 114.702 114.554 0.116 0.000 3.009 418 T HA 0.172 4.522 4.350 0.000 0.000 0.258 418 T C 0.982 175.765 174.700 0.139 0.000 1.063 418 T CA 0.295 62.493 62.100 0.162 0.000 1.139 418 T CB 0.177 69.298 68.868 0.422 0.000 0.890 418 T HN 0.180 nan 8.240 nan 0.000 0.471 419 M N 0.240 119.921 119.600 0.135 0.000 2.976 419 M HA -0.170 4.310 4.480 0.000 0.000 0.206 419 M C -0.767 175.580 176.300 0.079 0.000 0.591 419 M CA 0.807 56.161 55.300 0.090 0.000 0.777 419 M CB -1.347 31.290 32.600 0.061 0.000 2.782 419 M HN 0.372 nan 8.290 nan 0.000 0.331 420 E N -0.980 119.281 120.200 0.101 0.000 2.369 420 E HA 0.638 4.989 4.350 0.000 0.000 0.270 420 E C -2.577 174.056 176.600 0.055 0.000 0.909 420 E CA -2.187 54.254 56.400 0.069 0.000 0.775 420 E CB 1.200 30.945 29.700 0.074 0.000 1.270 420 E HN -0.109 nan 8.360 nan 0.000 0.445 421 P HA 0.117 nan 4.420 nan 0.000 0.272 421 P C -1.076 176.210 177.300 -0.024 0.000 1.240 421 P CA -0.328 62.771 63.100 -0.000 0.000 0.791 421 P CB 0.504 32.201 31.700 -0.005 0.000 0.978 422 L N 2.244 123.439 121.223 -0.047 0.000 2.406 422 L HA 0.460 4.800 4.340 0.000 0.000 0.270 422 L C -0.777 176.077 176.870 -0.027 0.000 0.982 422 L CA -0.418 54.376 54.840 -0.076 0.000 0.843 422 L CB 1.065 43.035 42.059 -0.150 0.000 1.225 422 L HN 0.222 nan 8.230 nan 0.000 0.412 423 N N 5.928 124.635 118.700 0.012 0.000 2.443 423 N HA 0.531 5.271 4.740 0.000 0.000 0.269 423 N C -1.394 174.156 175.510 0.066 0.000 0.985 423 N CA -0.273 52.815 53.050 0.064 0.000 0.921 423 N CB 1.409 39.944 38.487 0.079 0.000 1.195 423 N HN 0.487 nan 8.380 nan 0.000 0.492 424 I N 4.923 125.537 120.570 0.072 0.000 2.439 424 I HA 0.317 4.488 4.170 0.000 0.000 0.283 424 I C -1.576 174.563 176.117 0.036 0.000 1.023 424 I CA -2.038 59.298 61.300 0.060 0.000 1.100 424 I CB 2.375 40.409 38.000 0.057 0.000 1.238 424 I HN 0.263 nan 8.210 nan 0.000 0.445 425 P HA -0.120 nan 4.420 nan 0.000 0.219 425 P C -0.340 176.945 177.300 -0.026 0.000 1.146 425 P CA 1.420 64.513 63.100 -0.011 0.000 0.808 425 P CB -0.028 31.673 31.700 0.002 0.000 0.779 426 D N -3.624 116.783 120.400 0.012 0.000 2.738 426 D HA 0.010 4.650 4.640 0.000 0.000 0.229 426 D C 0.243 176.593 176.300 0.083 0.000 1.200 426 D CA -0.566 53.450 54.000 0.026 0.000 0.746 426 D CB 0.359 41.165 40.800 0.009 0.000 1.597 426 D HN -0.266 nan 8.370 nan 0.000 0.471 427 V N 1.533 121.526 119.914 0.131 0.000 2.878 427 V HA 0.017 4.137 4.120 0.000 0.000 0.250 427 V C 1.978 178.249 176.094 0.296 0.000 1.075 427 V CA 1.093 63.531 62.300 0.230 0.000 1.096 427 V CB -0.718 31.267 31.823 0.270 0.000 0.724 427 V HN 0.715 nan 8.190 nan 0.000 0.467 428 S N 0.167 116.006 115.700 0.232 0.000 2.981 428 S HA 0.058 4.528 4.470 0.000 0.000 0.235 428 S C 0.818 175.412 174.600 -0.010 0.000 0.983 428 S CA 0.504 58.717 58.200 0.022 0.000 1.051 428 S CB -0.529 62.577 63.200 -0.157 0.000 0.814 428 S HN 0.730 nan 8.310 nan 0.000 0.518 429 K N 0.000 120.444 120.400 0.072 0.000 2.646 429 K HA 0.145 4.465 4.320 0.000 0.000 0.177 429 K C -1.178 175.478 176.600 0.094 0.000 1.222 429 K CA -0.151 56.167 56.287 0.053 0.000 1.138 429 K CB 0.554 33.069 32.500 0.026 0.000 0.955 429 K HN 0.242 nan 8.250 nan 0.000 0.524 430 D N 1.571 122.063 120.400 0.154 0.000 2.381 430 D HA 0.152 4.792 4.640 0.000 0.000 0.235 430 D C 0.059 176.477 176.300 0.195 0.000 1.068 430 D CA -0.250 53.862 54.000 0.186 0.000 0.832 430 D CB 1.186 42.139 40.800 0.255 0.000 1.101 430 D HN -0.180 nan 8.370 nan 0.000 0.515 431 K N 3.052 123.532 120.400 0.132 0.000 2.665 431 K HA 0.097 4.417 4.320 0.000 0.000 0.214 431 K C 1.096 177.728 176.600 0.054 0.000 1.032 431 K CA -0.011 56.331 56.287 0.092 0.000 1.198 431 K CB 0.543 33.078 32.500 0.058 0.000 0.941 431 K HN 0.348 nan 8.250 nan 0.000 0.491 432 R N -0.723 119.820 120.500 0.072 0.000 2.344 432 R HA 0.191 4.531 4.340 0.000 0.000 0.209 432 R C -0.450 175.587 176.300 -0.439 0.000 0.886 432 R CA 0.228 56.222 56.100 -0.176 0.000 1.040 432 R CB 0.741 30.957 30.300 -0.140 0.000 1.114 432 R HN -0.022 nan 8.270 nan 0.000 0.547 433 F N 2.111 122.126 119.950 0.108 0.000 2.941 433 F HA 0.291 4.818 4.527 0.000 0.000 0.359 433 F C -2.100 173.754 175.800 0.089 0.000 1.231 433 F CA -2.192 55.848 58.000 0.066 0.000 1.089 433 F CB 1.606 40.634 39.000 0.047 0.000 1.407 433 F HN -0.141 nan 8.300 nan 0.000 0.538 434 P HA -0.199 nan 4.420 nan 0.000 0.255 434 P C 0.112 177.537 177.300 0.208 0.000 1.161 434 P CA 0.276 63.480 63.100 0.172 0.000 0.768 434 P CB 0.447 32.205 31.700 0.098 0.000 0.746 447 C N -0.624 118.701 119.300 0.042 0.000 3.275 447 C HA 0.581 5.041 4.460 0.000 0.000 0.345 447 C C -0.656 174.371 174.990 0.061 0.000 1.257 447 C CA -1.200 57.852 59.018 0.057 0.000 1.203 447 C CB 0.101 27.889 27.740 0.081 0.000 1.492 447 C HN 0.373 nan 8.230 nan 0.000 0.484 448 I N 1.256 121.870 120.570 0.073 0.000 2.224 448 I HA 0.361 4.531 4.170 0.000 0.000 0.293 448 I C 1.410 177.562 176.117 0.057 0.000 1.155 448 I CA -0.197 61.132 61.300 0.047 0.000 1.297 448 I CB -0.231 37.788 38.000 0.033 0.000 1.487 448 I HN 0.862 nan 8.210 nan 0.000 0.564 449 R N 4.103 124.617 120.500 0.024 0.000 2.052 449 R HA 0.038 4.379 4.340 0.000 0.000 0.224 449 R C 0.778 177.058 176.300 -0.034 0.000 1.165 449 R CA 1.219 57.325 56.100 0.010 0.000 0.939 449 R CB 0.115 30.405 30.300 -0.017 0.000 0.834 449 R HN 0.674 nan 8.270 nan 0.000 0.435 450 S N 0.109 115.744 115.700 -0.107 0.000 2.473 450 S HA 0.530 5.000 4.470 0.000 0.000 0.307 450 S C -0.784 173.741 174.600 -0.125 0.000 1.094 450 S CA -0.955 57.143 58.200 -0.171 0.000 1.070 450 S CB 1.839 64.833 63.200 -0.344 0.000 1.019 450 S HN 0.260 nan 8.310 nan 0.000 0.480 451 L N 3.703 124.928 121.223 0.003 0.000 2.409 451 L HA 0.672 5.012 4.340 0.000 0.000 0.272 451 L C -1.504 175.536 176.870 0.284 0.000 0.980 451 L CA -0.738 54.167 54.840 0.110 0.000 0.826 451 L CB 1.687 43.629 42.059 -0.196 0.000 1.268 451 L HN 0.890 nan 8.230 nan 0.000 0.407 452 L N 6.223 127.641 121.223 0.325 0.000 2.415 452 L HA 0.515 4.855 4.340 0.000 0.000 0.268 452 L C -1.666 175.112 176.870 -0.153 0.000 0.984 452 L CA -0.374 54.451 54.840 -0.025 0.000 0.853 452 L CB 1.425 43.101 42.059 -0.639 0.000 1.215 452 L HN 0.842 nan 8.230 nan 0.000 0.419 453 C N 4.213 123.457 119.300 -0.092 0.000 2.455 453 C HA 0.670 5.130 4.460 0.000 0.000 0.321 453 C C 0.332 175.296 174.990 -0.043 0.000 1.102 453 C CA -0.031 58.943 59.018 -0.073 0.000 1.413 453 C CB 0.708 28.395 27.740 -0.088 0.000 1.952 453 C HN 0.901 nan 8.230 nan 0.000 0.428 454 T N 7.236 121.773 114.554 -0.028 0.000 2.897 454 T HA 0.729 5.079 4.350 0.000 0.000 0.278 454 T C -2.723 171.987 174.700 0.017 0.000 0.981 454 T CA -0.656 61.440 62.100 -0.008 0.000 0.973 454 T CB 1.820 70.682 68.868 -0.010 0.000 1.092 454 T HN 0.680 nan 8.240 nan 0.000 0.543 455 P HA 0.550 nan 4.420 nan 0.000 0.309 455 P C -1.258 176.055 177.300 0.022 0.000 1.438 455 P CA -0.760 62.364 63.100 0.040 0.000 1.059 455 P CB 1.099 32.834 31.700 0.058 0.000 1.231 456 I N 2.881 123.467 120.570 0.027 0.000 2.322 456 I HA 0.229 4.400 4.170 0.000 0.000 0.292 456 I C 0.960 177.088 176.117 0.018 0.000 1.060 456 I CA -0.048 61.254 61.300 0.003 0.000 1.309 456 I CB 0.148 38.145 38.000 -0.004 0.000 1.415 456 I HN 0.087 nan 8.210 nan 0.000 0.492 457 K N 4.743 125.144 120.400 0.002 0.000 2.109 457 K HA 0.351 4.671 4.320 0.000 0.000 0.243 457 K C 0.264 176.868 176.600 0.007 0.000 1.006 457 K CA -0.569 55.724 56.287 0.010 0.000 0.917 457 K CB 0.810 33.310 32.500 -0.001 0.000 1.081 457 K HN 0.680 nan 8.250 nan 0.000 0.468 458 N N -1.498 117.211 118.700 0.015 0.000 2.592 458 N HA 0.227 4.967 4.740 0.000 0.000 0.290 458 N C 1.063 176.581 175.510 0.013 0.000 1.364 458 N CA -0.298 52.764 53.050 0.019 0.000 0.878 458 N CB -0.282 38.221 38.487 0.027 0.000 1.104 458 N HN 0.355 nan 8.380 nan 0.000 0.485 459 G N -0.234 108.577 108.800 0.018 0.000 2.751 459 G HA2 -0.082 3.878 3.960 0.000 0.000 0.187 459 G HA3 -0.082 3.878 3.960 0.000 0.000 0.187 459 G C -0.365 174.540 174.900 0.008 0.000 1.733 459 G CA -0.226 44.885 45.100 0.017 0.000 0.898 459 G HN 0.732 nan 8.290 nan 0.000 0.408 460 K N 1.007 121.412 120.400 0.008 0.000 2.378 460 K HA -0.137 4.183 4.320 0.000 0.000 0.250 460 K C -0.051 176.552 176.600 0.005 0.000 1.125 460 K CA 0.632 56.923 56.287 0.005 0.000 1.192 460 K CB 0.102 32.606 32.500 0.007 0.000 0.751 460 K HN 0.141 nan 8.250 nan 0.000 0.502 461 K N 5.023 125.423 120.400 0.001 0.000 3.016 461 K HA 0.081 4.402 4.320 0.000 0.000 0.226 461 K C -0.301 176.299 176.600 0.000 0.000 1.245 461 K CA -0.154 56.131 56.287 -0.003 0.000 1.174 461 K CB 0.022 32.514 32.500 -0.013 0.000 1.572 461 K HN 0.709 nan 8.250 nan 0.000 0.462 462 N N -0.505 118.199 118.700 0.007 0.000 2.804 462 N HA -0.021 4.719 4.740 0.000 0.000 0.250 462 N C 0.214 175.734 175.510 0.017 0.000 1.024 462 N CA -0.471 52.585 53.050 0.010 0.000 0.995 462 N CB 0.448 38.940 38.487 0.009 0.000 1.690 462 N HN -0.029 nan 8.380 nan 0.000 0.515 463 K N 2.611 123.024 120.400 0.021 0.000 2.412 463 K HA 0.183 4.503 4.320 0.000 0.000 0.284 463 K C -0.555 176.067 176.600 0.038 0.000 1.046 463 K CA -0.047 56.258 56.287 0.029 0.000 0.999 463 K CB 0.869 33.388 32.500 0.031 0.000 0.941 463 K HN -0.103 nan 8.250 nan 0.000 0.474 464 V N 7.465 127.408 119.914 0.049 0.000 2.479 464 V HA -0.037 4.083 4.120 0.000 0.000 0.281 464 V C 1.356 177.504 176.094 0.090 0.000 1.031 464 V CA 0.351 62.692 62.300 0.068 0.000 1.038 464 V CB 0.451 32.324 31.823 0.084 0.000 0.981 464 V HN 0.752 nan 8.190 nan 0.000 0.478 465 I N 2.456 123.080 120.570 0.089 0.000 4.035 465 I HA 0.620 4.791 4.170 0.000 0.000 0.321 465 I C 0.772 176.972 176.117 0.138 0.000 1.289 465 I CA 0.529 61.891 61.300 0.104 0.000 1.236 465 I CB 0.605 38.648 38.000 0.071 0.000 1.076 465 I HN 0.614 nan 8.210 nan 0.000 0.418 466 G N 0.569 109.446 108.800 0.129 0.000 2.606 466 G HA2 0.599 4.559 3.960 0.000 0.000 0.300 466 G HA3 0.599 4.559 3.960 0.000 0.000 0.300 466 G C -1.755 173.215 174.900 0.116 0.000 1.360 466 G CA -0.392 44.792 45.100 0.141 0.000 0.783 466 G HN -0.070 nan 8.290 nan 0.000 0.484 467 V N -1.084 118.881 119.914 0.085 0.000 3.078 467 V HA 0.695 4.815 4.120 0.000 0.000 0.311 467 V C -0.842 175.323 176.094 0.118 0.000 1.138 467 V CA -0.739 61.607 62.300 0.076 0.000 1.007 467 V CB 1.978 33.807 31.823 0.011 0.000 1.045 467 V HN 1.117 nan 8.190 nan 0.000 0.432 468 C N 3.022 122.376 119.300 0.091 0.000 2.397 468 C HA 0.611 5.072 4.460 0.000 0.000 0.325 468 C C -0.588 174.450 174.990 0.080 0.000 1.201 468 C CA -0.279 58.797 59.018 0.096 0.000 1.377 468 C CB 0.753 28.527 27.740 0.056 0.000 2.038 468 C HN 0.991 nan 8.230 nan 0.000 0.457 469 Q N 4.974 124.853 119.800 0.131 0.000 2.413 469 Q HA 0.485 4.826 4.340 0.000 0.000 0.258 469 Q C -1.192 174.838 176.000 0.050 0.000 1.037 469 Q CA -0.626 55.231 55.803 0.090 0.000 0.764 469 Q CB 0.880 29.747 28.738 0.215 0.000 1.217 469 Q HN 0.699 nan 8.270 nan 0.000 0.490 470 L N 3.011 124.224 121.223 -0.015 0.000 2.395 470 L HA 0.424 4.765 4.340 0.000 0.000 0.269 470 L C -0.355 176.612 176.870 0.162 0.000 1.133 470 L CA -0.175 54.672 54.840 0.012 0.000 0.812 470 L CB 1.605 43.536 42.059 -0.214 0.000 1.125 470 L HN 0.342 nan 8.230 nan 0.000 0.452 471 V N 3.388 123.429 119.914 0.211 0.000 2.524 471 V HA 0.441 4.561 4.120 0.000 0.000 0.297 471 V C -0.777 175.391 176.094 0.124 0.000 1.035 471 V CA -0.845 61.555 62.300 0.166 0.000 0.867 471 V CB 1.568 33.430 31.823 0.065 0.000 1.004 471 V HN 0.835 nan 8.190 nan 0.000 0.426 472 N N 2.686 121.376 118.700 -0.015 0.000 2.792 472 N HA -0.136 4.604 4.740 0.000 0.000 0.258 472 N C -0.119 175.294 175.510 -0.162 0.000 1.118 472 N CA 0.564 53.521 53.050 -0.155 0.000 0.672 472 N CB -0.398 38.051 38.487 -0.063 0.000 0.913 472 N HN 0.836 nan 8.380 nan 0.000 0.562 473 K N 0.461 120.617 120.400 -0.407 0.000 2.550 473 K HA 0.046 4.366 4.320 0.000 0.000 0.280 473 K C 0.114 176.612 176.600 -0.169 0.000 0.987 473 K CA 0.654 56.817 56.287 -0.207 0.000 1.048 473 K CB 0.318 32.629 32.500 -0.315 0.000 0.879 473 K HN 0.292 nan 8.250 nan 0.000 0.491 474 M N 3.599 123.144 119.600 -0.091 0.000 2.181 474 M HA 0.138 4.618 4.480 0.000 0.000 0.323 474 M C -0.434 175.820 176.300 -0.077 0.000 1.004 474 M CA -0.438 54.813 55.300 -0.083 0.000 0.941 474 M CB 1.818 34.383 32.600 -0.059 0.000 1.579 474 M HN 0.591 nan 8.290 nan 0.000 0.427 475 E N 2.285 122.438 120.200 -0.079 0.000 2.696 475 E HA -0.176 4.174 4.350 0.000 0.000 0.270 475 E C 0.632 177.194 176.600 -0.063 0.000 0.958 475 E CA 0.608 56.966 56.400 -0.070 0.000 0.964 475 E CB 0.687 30.348 29.700 -0.066 0.000 0.948 475 E HN 0.736 nan 8.360 nan 0.000 0.472 476 E N 2.728 122.890 120.200 -0.064 0.000 2.013 476 E HA -0.271 4.079 4.350 0.000 0.000 0.202 476 E C 1.017 177.585 176.600 -0.053 0.000 1.018 476 E CA 2.301 58.663 56.400 -0.064 0.000 0.834 476 E CB 0.046 29.706 29.700 -0.067 0.000 0.770 476 E HN 0.600 nan 8.360 nan 0.000 0.459 477 N N -1.518 117.154 118.700 -0.046 0.000 2.407 477 N HA 0.031 4.771 4.740 0.000 0.000 0.182 477 N C 1.359 176.849 175.510 -0.033 0.000 1.079 477 N CA 0.425 53.452 53.050 -0.038 0.000 0.882 477 N CB 0.428 38.894 38.487 -0.034 0.000 1.106 477 N HN -0.014 nan 8.380 nan 0.000 0.461 478 T N -0.123 114.409 114.554 -0.036 0.000 2.364 478 T HA -0.224 4.126 4.350 0.000 0.000 0.234 478 T C 1.693 176.373 174.700 -0.033 0.000 1.421 478 T CA 2.315 64.394 62.100 -0.035 0.000 1.176 478 T CB -0.872 67.972 68.868 -0.040 0.000 0.859 478 T HN 0.542 nan 8.240 nan 0.000 0.407 479 G N 0.887 109.664 108.800 -0.039 0.000 2.213 479 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 479 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 479 G C 0.278 175.153 174.900 -0.041 0.000 0.992 479 G CA 0.654 45.732 45.100 -0.037 0.000 0.632 479 G HN 0.745 nan 8.290 nan 0.000 0.511 480 K N -0.009 120.366 120.400 -0.042 0.000 2.448 480 K HA 0.179 4.499 4.320 0.000 0.000 0.267 480 K C -0.096 176.467 176.600 -0.062 0.000 0.974 480 K CA 1.116 57.374 56.287 -0.048 0.000 0.900 480 K CB 0.108 32.578 32.500 -0.050 0.000 0.936 480 K HN 0.329 nan 8.250 nan 0.000 0.531 481 V N 3.924 123.796 119.914 -0.071 0.000 2.385 481 V HA 0.183 4.303 4.120 0.000 0.000 0.277 481 V C -0.494 175.526 176.094 -0.124 0.000 1.012 481 V CA -0.745 61.495 62.300 -0.100 0.000 0.832 481 V CB 1.181 32.950 31.823 -0.091 0.000 1.028 481 V HN 0.724 nan 8.190 nan 0.000 0.436 482 K N 5.433 125.745 120.400 -0.147 0.000 2.098 482 K HA 0.565 4.886 4.320 0.000 0.000 0.244 482 K C -2.615 173.833 176.600 -0.254 0.000 1.014 482 K CA -1.720 54.474 56.287 -0.155 0.000 0.917 482 K CB 0.801 33.231 32.500 -0.118 0.000 1.072 482 K HN 0.297 nan 8.250 nan 0.000 0.477 483 P HA 0.165 nan 4.420 nan 0.000 0.282 483 P C -0.768 176.407 177.300 -0.207 0.000 1.249 483 P CA -0.427 62.519 63.100 -0.256 0.000 0.806 483 P CB 0.330 31.966 31.700 -0.105 0.000 0.984 484 F N 1.707 121.646 119.950 -0.019 0.000 2.578 484 F HA 0.051 4.578 4.527 0.000 0.000 0.381 484 F C 1.787 177.585 175.800 -0.003 0.000 1.069 484 F CA 0.107 58.098 58.000 -0.015 0.000 1.231 484 F CB -0.028 38.965 39.000 -0.012 0.000 1.086 484 F HN 0.376 nan 8.300 nan 0.000 0.564 485 N N 2.634 121.443 118.700 0.181 0.000 2.681 485 N HA 0.381 5.121 4.740 0.000 0.000 0.311 485 N C 0.950 176.525 175.510 0.108 0.000 1.303 485 N CA -1.001 52.116 53.050 0.111 0.000 0.926 485 N CB 0.938 39.470 38.487 0.074 0.000 1.136 485 N HN 0.512 nan 8.380 nan 0.000 0.592 486 R N 0.154 120.702 120.500 0.080 0.000 2.066 486 R HA -0.108 4.232 4.340 0.000 0.000 0.232 486 R C 1.824 178.173 176.300 0.082 0.000 1.131 486 R CA 0.993 57.135 56.100 0.069 0.000 0.955 486 R CB -0.838 29.493 30.300 0.051 0.000 0.851 486 R HN 0.662 nan 8.270 nan 0.000 0.432 487 N N 0.638 119.394 118.700 0.094 0.000 2.184 487 N HA -0.264 4.476 4.740 0.000 0.000 0.188 487 N C 1.117 176.713 175.510 0.144 0.000 0.923 487 N CA 2.515 55.640 53.050 0.124 0.000 0.897 487 N CB -0.292 38.269 38.487 0.122 0.000 1.060 487 N HN 0.299 nan 8.380 nan 0.000 0.763 488 D N 0.341 120.811 120.400 0.117 0.000 2.144 488 D HA -0.122 4.518 4.640 0.000 0.000 0.200 488 D C 1.685 178.023 176.300 0.064 0.000 0.978 488 D CA 0.755 54.809 54.000 0.090 0.000 0.833 488 D CB -0.457 40.403 40.800 0.099 0.000 0.961 488 D HN 0.497 nan 8.370 nan 0.000 0.470 489 E N 0.397 120.629 120.200 0.054 0.000 2.160 489 E HA -0.218 4.133 4.350 0.000 0.000 0.195 489 E C 2.025 178.655 176.600 0.050 0.000 0.991 489 E CA 0.973 57.390 56.400 0.029 0.000 0.810 489 E CB 0.154 29.876 29.700 0.036 0.000 0.742 489 E HN 0.229 nan 8.360 nan 0.000 0.466 490 Q N -0.994 118.858 119.800 0.086 0.000 2.165 490 Q HA -0.057 4.284 4.340 0.000 0.000 0.197 490 Q C 1.788 177.839 176.000 0.084 0.000 0.952 490 Q CA 0.545 56.385 55.803 0.062 0.000 0.848 490 Q CB -0.052 28.727 28.738 0.068 0.000 0.931 490 Q HN 0.257 nan 8.270 nan 0.000 0.470 491 F N 0.525 120.495 119.950 0.034 0.000 2.069 491 F HA -0.266 4.261 4.527 0.000 0.000 0.298 491 F C 1.757 177.607 175.800 0.083 0.000 1.113 491 F CA 1.261 59.298 58.000 0.061 0.000 1.214 491 F CB -0.216 38.870 39.000 0.144 0.000 0.978 491 F HN 0.109 nan 8.300 nan 0.000 0.474 492 L N 0.786 122.206 121.223 0.328 0.000 1.997 492 L HA -0.301 4.039 4.340 0.000 0.000 0.216 492 L C 2.495 179.423 176.870 0.096 0.000 1.074 492 L CA 2.214 57.194 54.840 0.234 0.000 0.763 492 L CB -0.924 41.201 42.059 0.111 0.000 0.890 492 L HN 0.251 nan 8.230 nan 0.000 0.434 493 E N -1.014 119.197 120.200 0.019 0.000 2.086 493 E HA -0.338 4.013 4.350 0.000 0.000 0.200 493 E C 2.066 178.602 176.600 -0.107 0.000 1.012 493 E CA 1.551 57.922 56.400 -0.048 0.000 0.812 493 E CB -0.145 29.516 29.700 -0.066 0.000 0.743 493 E HN 0.594 nan 8.360 nan 0.000 0.453 494 A N 0.563 123.297 122.820 -0.144 0.000 1.873 494 A HA -0.173 4.147 4.320 0.000 0.000 0.215 494 A C 1.965 179.477 177.584 -0.121 0.000 1.186 494 A CA 1.197 53.121 52.037 -0.188 0.000 0.616 494 A CB -0.861 18.024 19.000 -0.192 0.000 0.823 494 A HN 0.406 nan 8.150 nan 0.000 0.442 495 F N 1.470 121.251 119.950 -0.283 0.000 2.043 495 F HA -0.246 4.281 4.527 0.000 0.000 0.297 495 F C 2.352 178.112 175.800 -0.065 0.000 1.121 495 F CA 2.424 60.334 58.000 -0.152 0.000 1.199 495 F CB -0.626 38.312 39.000 -0.103 0.000 0.968 495 F HN 0.145 nan 8.300 nan 0.000 0.478 496 V N -0.797 119.027 119.914 -0.151 0.000 3.186 496 V HA -0.194 3.927 4.120 0.000 0.000 0.270 496 V C 2.155 178.115 176.094 -0.222 0.000 1.149 496 V CA 1.497 63.655 62.300 -0.237 0.000 1.160 496 V CB -1.356 30.409 31.823 -0.097 0.000 0.758 496 V HN 0.488 nan 8.190 nan 0.000 0.516 497 I N -0.221 120.191 120.570 -0.263 0.000 2.179 497 I HA -0.168 4.002 4.170 0.000 0.000 0.242 497 I C 2.494 178.463 176.117 -0.247 0.000 1.088 497 I CA 2.185 63.310 61.300 -0.291 0.000 1.357 497 I CB -0.460 37.295 38.000 -0.409 0.000 1.051 497 I HN 0.295 nan 8.210 nan 0.000 0.409 498 F N 0.106 119.981 119.950 -0.125 0.000 2.163 498 F HA -0.176 4.351 4.527 0.000 0.000 0.297 498 F C 2.827 178.399 175.800 -0.380 0.000 1.094 498 F CA 0.620 58.511 58.000 -0.182 0.000 1.290 498 F CB -1.067 37.752 39.000 -0.302 0.000 1.017 498 F HN 0.125 nan 8.300 nan 0.000 0.483 499 C N 0.929 119.991 119.300 -0.397 0.000 2.375 499 C HA -0.245 4.216 4.460 0.000 0.000 0.274 499 C C 3.101 177.990 174.990 -0.167 0.000 1.190 499 C CA 1.275 60.059 59.018 -0.390 0.000 1.775 499 C CB -1.791 25.673 27.740 -0.459 0.000 2.067 499 C HN 0.714 nan 8.230 nan 0.000 0.463 500 G N 0.336 109.073 108.800 -0.105 0.000 2.604 500 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 500 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 500 G C 1.424 176.349 174.900 0.041 0.000 1.265 500 G CA 0.982 46.066 45.100 -0.027 0.000 0.804 500 G HN 0.531 nan 8.290 nan 0.000 0.579 501 L N 0.934 122.224 121.223 0.112 0.000 2.054 501 L HA -0.224 4.116 4.340 0.000 0.000 0.220 501 L C 3.104 180.121 176.870 0.245 0.000 1.081 501 L CA 1.689 56.653 54.840 0.207 0.000 0.780 501 L CB -0.988 41.293 42.059 0.369 0.000 0.893 501 L HN 0.401 nan 8.230 nan 0.000 0.438 502 G N -0.155 108.806 108.800 0.269 0.000 2.424 502 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 502 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 502 G C 1.551 176.504 174.900 0.089 0.000 1.202 502 G CA 0.682 45.925 45.100 0.238 0.000 0.793 502 G HN 0.266 nan 8.290 nan 0.000 0.534 503 I N 0.589 121.166 120.570 0.012 0.000 2.145 503 I HA -0.339 3.831 4.170 0.000 0.000 0.244 503 I C 2.924 179.068 176.117 0.045 0.000 1.075 503 I CA 1.927 63.233 61.300 0.010 0.000 1.332 503 I CB -0.250 37.740 38.000 -0.016 0.000 1.033 503 I HN 0.290 nan 8.210 nan 0.000 0.410 504 Q N 0.871 120.704 119.800 0.054 0.000 2.112 504 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 504 Q C 1.810 177.851 176.000 0.068 0.000 0.987 504 Q CA 2.437 58.276 55.803 0.059 0.000 0.858 504 Q CB -0.069 28.702 28.738 0.056 0.000 0.905 504 Q HN 0.563 nan 8.270 nan 0.000 0.420 505 N N -1.002 117.748 118.700 0.082 0.000 2.300 505 N HA -0.049 4.691 4.740 0.000 0.000 0.179 505 N C 1.485 177.056 175.510 0.102 0.000 1.016 505 N CA 1.438 54.538 53.050 0.083 0.000 0.876 505 N CB 0.036 38.568 38.487 0.075 0.000 0.979 505 N HN 0.157 nan 8.380 nan 0.000 0.432 506 T N 0.549 115.159 114.554 0.094 0.000 2.778 506 T HA -0.186 4.164 4.350 0.000 0.000 0.269 506 T C 1.663 176.443 174.700 0.133 0.000 1.050 506 T CA 1.252 63.413 62.100 0.101 0.000 1.137 506 T CB -0.156 68.747 68.868 0.059 0.000 0.860 506 T HN 0.337 nan 8.240 nan 0.000 0.468 507 Q N -0.266 119.593 119.800 0.098 0.000 2.061 507 Q HA 0.039 4.379 4.340 0.000 0.000 0.195 507 Q C 2.481 178.528 176.000 0.078 0.000 0.967 507 Q CA 0.726 56.579 55.803 0.084 0.000 0.829 507 Q CB -0.164 28.613 28.738 0.066 0.000 0.900 507 Q HN 0.350 nan 8.270 nan 0.000 0.450 508 M N -0.093 119.551 119.600 0.073 0.000 2.345 508 M HA -0.328 4.153 4.480 0.000 0.000 0.253 508 M C 2.117 178.459 176.300 0.069 0.000 1.068 508 M CA 1.950 57.289 55.300 0.064 0.000 1.069 508 M CB -1.427 31.215 32.600 0.070 0.000 1.292 508 M HN 0.301 nan 8.290 nan 0.000 0.430 509 Y N 1.231 121.541 120.300 0.017 0.000 2.070 509 Y HA -0.223 4.327 4.550 0.000 0.000 0.279 509 Y C 2.376 178.286 175.900 0.016 0.000 1.134 509 Y CA 2.262 60.370 58.100 0.014 0.000 1.113 509 Y CB -0.513 37.955 38.460 0.015 0.000 0.981 509 Y HN 0.364 nan 8.280 nan 0.000 0.487 510 E N 0.466 120.735 120.200 0.115 0.000 2.187 510 E HA -0.332 4.018 4.350 0.000 0.000 0.199 510 E C 2.228 178.788 176.600 -0.067 0.000 1.004 510 E CA 0.916 57.329 56.400 0.021 0.000 0.813 510 E CB -0.508 29.243 29.700 0.084 0.000 0.736 510 E HN 0.603 nan 8.360 nan 0.000 0.468 511 A N 1.551 124.343 122.820 -0.047 0.000 1.827 511 A HA -0.200 4.120 4.320 0.000 0.000 0.215 511 A C 2.578 180.104 177.584 -0.097 0.000 1.212 511 A CA 1.857 53.865 52.037 -0.049 0.000 0.624 511 A CB -1.152 17.836 19.000 -0.020 0.000 0.853 511 A HN 0.120 nan 8.150 nan 0.000 0.450 512 V N 0.316 120.154 119.914 -0.126 0.000 2.409 512 V HA -0.361 3.759 4.120 0.000 0.000 0.261 512 V C 2.485 178.453 176.094 -0.210 0.000 1.099 512 V CA 2.801 65.002 62.300 -0.164 0.000 1.100 512 V CB -1.044 30.665 31.823 -0.189 0.000 0.677 512 V HN 0.759 nan 8.190 nan 0.000 0.460 513 E N -0.365 119.664 120.200 -0.286 0.000 2.158 513 E HA -0.107 4.244 4.350 0.000 0.000 0.191 513 E C 2.369 178.901 176.600 -0.115 0.000 0.982 513 E CA 0.784 57.039 56.400 -0.241 0.000 0.823 513 E CB -0.096 29.440 29.700 -0.274 0.000 0.766 513 E HN 0.499 nan 8.360 nan 0.000 0.468 514 R N -0.504 119.944 120.500 -0.087 0.000 2.153 514 R HA 0.088 4.428 4.340 0.000 0.000 0.218 514 R C 2.137 178.413 176.300 -0.040 0.000 1.072 514 R CA 0.688 56.760 56.100 -0.046 0.000 0.990 514 R CB -0.077 30.207 30.300 -0.027 0.000 0.889 514 R HN 0.158 nan 8.270 nan 0.000 0.452 515 A N 1.341 124.130 122.820 -0.051 0.000 1.841 515 A HA -0.240 4.080 4.320 0.000 0.000 0.216 515 A C 2.120 179.682 177.584 -0.037 0.000 1.199 515 A CA 1.431 53.444 52.037 -0.041 0.000 0.621 515 A CB -0.576 18.397 19.000 -0.046 0.000 0.835 515 A HN 0.237 nan 8.150 nan 0.000 0.445 516 M N -0.541 119.029 119.600 -0.049 0.000 2.144 516 M HA -0.204 4.276 4.480 0.000 0.000 0.260 516 M C 1.604 177.888 176.300 -0.026 0.000 1.067 516 M CA 1.607 56.884 55.300 -0.039 0.000 1.095 516 M CB -0.275 32.296 32.600 -0.049 0.000 1.365 516 M HN 0.430 nan 8.290 nan 0.000 0.406 517 A N -0.558 122.246 122.820 -0.026 0.000 2.734 517 A HA 0.080 4.400 4.320 0.000 0.000 0.279 517 A C 1.333 178.910 177.584 -0.011 0.000 1.386 517 A CA 0.034 52.062 52.037 -0.015 0.000 0.987 517 A CB -0.355 18.638 19.000 -0.012 0.000 1.041 517 A HN 0.408 nan 8.150 nan 0.000 0.569 518 K N -0.783 119.610 120.400 -0.012 0.000 2.391 518 K HA 0.155 4.475 4.320 0.000 0.000 0.197 518 K C 0.930 177.526 176.600 -0.007 0.000 1.087 518 K CA 0.093 56.375 56.287 -0.009 0.000 1.012 518 K CB 0.620 33.114 32.500 -0.010 0.000 0.925 518 K HN 0.552 nan 8.250 nan 0.000 0.547 519 R N 0.000 120.495 120.500 -0.008 0.000 2.786 519 R HA 0.000 4.340 4.340 0.000 0.000 0.208 519 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 519 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 519 R HN 0.000 nan 8.270 nan 0.000 0.535