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 3dip_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPRITALRTI RLPERPKLIW VEVETEDGLT GLGETFRGAQ AVEAVLHEQT DATA SEQUENCE APAIIGRAAE NITSISSELL NPYVGFGSSS AEVRAASAVD IALWDLAGQR DATA SEQUENCE AGVPLHVALG GAARDRVPVY ATCAGYDFXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXDAGV LAESLVAEGY AAMKIWPFDD FASITPHHIS LTDLKDGLEP DATA SEQUENCE FRKIRAAVGQ RIEIMCELHS LWGTHAAARI CNALADYGVL WVEDPIAKMD DATA SEQUENCE NIPAVADLRR QTRAPICGGE NLAGTRRFHE MLCADAIDFV MLDLTWCGGL DATA SEQUENCE SEGRKIAALA ETHARPLAPH XXTGPVALMA GLHLALHAPT AIFQEVVRAS DATA SEQUENCE LATWYADLVD HLPVIQEGIA LAPTRPGLGT ALLPHVRKIA GAVVRESGKP DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.855 176.870 -0.024 0.000 1.165 1 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 1 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 2 P HA 0.473 nan 4.420 nan 0.000 0.266 2 P C -0.552 176.730 177.300 -0.030 0.000 1.215 2 P CA 0.214 63.298 63.100 -0.026 0.000 0.763 2 P CB 0.254 31.937 31.700 -0.029 0.000 0.806 3 R N 2.598 123.084 120.500 -0.023 0.000 2.536 3 R HA 0.483 4.823 4.340 0.000 0.000 0.279 3 R C 0.297 176.584 176.300 -0.021 0.000 1.001 3 R CA -1.083 55.003 56.100 -0.023 0.000 1.027 3 R CB 0.975 31.265 30.300 -0.017 0.000 1.096 3 R HN 0.429 nan 8.270 nan 0.000 0.502 4 I N 1.675 122.232 120.570 -0.022 0.000 2.533 4 I HA -0.057 4.113 4.170 0.000 0.000 0.284 4 I C 1.496 177.609 176.117 -0.006 0.000 1.109 4 I CA 0.494 61.784 61.300 -0.016 0.000 1.412 4 I CB 1.133 39.121 38.000 -0.019 0.000 1.396 4 I HN 0.830 nan 8.210 nan 0.000 0.543 5 T N 1.833 116.387 114.554 -0.000 0.000 2.978 5 T HA 0.547 4.897 4.350 0.000 0.000 0.248 5 T C 0.407 175.116 174.700 0.015 0.000 1.018 5 T CA 0.143 62.247 62.100 0.006 0.000 1.026 5 T CB 0.526 69.397 68.868 0.005 0.000 1.032 5 T HN 0.641 nan 8.240 nan 0.000 0.485 6 A N 0.386 123.217 122.820 0.019 0.000 2.609 6 A HA 0.798 5.118 4.320 0.000 0.000 0.291 6 A C -2.128 175.478 177.584 0.037 0.000 1.096 6 A CA -0.903 51.154 52.037 0.034 0.000 0.684 6 A CB 1.389 20.411 19.000 0.037 0.000 1.282 6 A HN 0.467 nan 8.150 nan 0.000 0.412 7 L N 0.733 121.992 121.223 0.061 0.000 2.470 7 L HA 0.766 5.106 4.340 0.000 0.000 0.268 7 L C -0.671 176.275 176.870 0.125 0.000 0.964 7 L CA -0.479 54.394 54.840 0.054 0.000 0.839 7 L CB 1.634 43.693 42.059 0.001 0.000 1.276 7 L HN 0.913 nan 8.230 nan 0.000 0.403 8 R N 2.434 123.000 120.500 0.111 0.000 2.599 8 R HA 0.731 5.071 4.340 0.000 0.000 0.295 8 R C -1.196 175.201 176.300 0.163 0.000 0.963 8 R CA -0.258 55.942 56.100 0.167 0.000 0.883 8 R CB 1.999 32.367 30.300 0.114 0.000 1.171 8 R HN 0.691 nan 8.270 nan 0.000 0.450 9 T N 1.535 116.236 114.554 0.245 0.000 2.856 9 T HA 0.602 4.952 4.350 0.000 0.000 0.283 9 T C -0.045 174.779 174.700 0.207 0.000 1.008 9 T CA -0.759 61.471 62.100 0.217 0.000 0.997 9 T CB 1.248 70.257 68.868 0.236 0.000 0.992 9 T HN 0.430 nan 8.240 nan 0.000 0.454 10 I N 1.807 122.519 120.570 0.238 0.000 2.498 10 I HA 0.532 4.702 4.170 0.000 0.000 0.290 10 I C 0.055 176.360 176.117 0.314 0.000 1.032 10 I CA -0.965 60.482 61.300 0.245 0.000 1.073 10 I CB 2.112 40.249 38.000 0.230 0.000 1.251 10 I HN 0.465 nan 8.210 nan 0.000 0.426 11 R N 6.333 126.969 120.500 0.226 0.000 2.621 11 R HA 0.743 5.083 4.340 0.000 0.000 0.292 11 R C -1.504 174.909 176.300 0.188 0.000 0.969 11 R CA -0.935 55.291 56.100 0.209 0.000 0.887 11 R CB 2.584 32.950 30.300 0.110 0.000 1.180 11 R HN 0.486 nan 8.270 nan 0.000 0.450 12 L N 3.669 125.022 121.223 0.217 0.000 2.341 12 L HA 0.425 4.765 4.340 0.000 0.000 0.278 12 L C -1.469 175.450 176.870 0.081 0.000 1.005 12 L CA -2.026 52.902 54.840 0.146 0.000 0.818 12 L CB 2.180 44.343 42.059 0.174 0.000 1.259 12 L HN 0.389 nan 8.230 nan 0.000 0.418 13 P HA -0.127 nan 4.420 nan 0.000 0.222 13 P C 0.788 178.085 177.300 -0.006 0.000 1.147 13 P CA 1.160 64.270 63.100 0.016 0.000 0.790 13 P CB 0.473 32.181 31.700 0.012 0.000 0.780 14 E N -0.501 119.692 120.200 -0.012 0.000 2.299 14 E HA -0.004 4.346 4.350 0.000 0.000 0.193 14 E C 0.472 177.003 176.600 -0.115 0.000 0.998 14 E CA 0.402 56.767 56.400 -0.059 0.000 0.851 14 E CB 0.175 29.838 29.700 -0.062 0.000 0.795 14 E HN 0.129 nan 8.360 nan 0.000 0.492 15 R N 1.038 121.492 120.500 -0.077 0.000 2.587 15 R HA 0.160 4.501 4.340 0.000 0.000 0.283 15 R C -2.119 174.164 176.300 -0.029 0.000 1.472 15 R CA -1.706 54.336 56.100 -0.098 0.000 1.578 15 R CB 0.519 30.770 30.300 -0.082 0.000 1.130 15 R HN 0.084 nan 8.270 nan 0.000 0.602 16 P HA -0.038 nan 4.420 nan 0.000 0.229 16 P C 0.498 177.730 177.300 -0.114 0.000 1.160 16 P CA 0.788 63.852 63.100 -0.060 0.000 0.777 16 P CB 0.498 32.161 31.700 -0.061 0.000 0.814 17 K N -0.983 119.313 120.400 -0.174 0.000 2.361 17 K HA 0.133 4.453 4.320 0.000 0.000 0.196 17 K C 0.965 177.361 176.600 -0.339 0.000 1.039 17 K CA 0.085 56.142 56.287 -0.382 0.000 1.001 17 K CB -0.038 32.003 32.500 -0.765 0.000 0.795 17 K HN 0.181 nan 8.250 nan 0.000 0.495 18 L N 1.136 122.267 121.223 -0.153 0.000 2.399 18 L HA 0.416 4.756 4.340 0.000 0.000 0.266 18 L C -0.310 176.358 176.870 -0.337 0.000 1.114 18 L CA -0.526 54.175 54.840 -0.231 0.000 0.804 18 L CB 1.095 42.950 42.059 -0.339 0.000 1.146 18 L HN 0.038 nan 8.230 nan 0.000 0.451 19 I N 0.831 121.103 120.570 -0.497 0.000 2.644 19 I HA 0.334 4.504 4.170 0.000 0.000 0.291 19 I C -1.556 174.281 176.117 -0.466 0.000 1.180 19 I CA -0.399 60.716 61.300 -0.309 0.000 1.040 19 I CB 1.667 39.611 38.000 -0.093 0.000 1.255 19 I HN 0.493 nan 8.210 nan 0.000 0.422 20 W N 6.899 128.243 121.300 0.074 0.000 2.551 20 W HA 0.587 5.247 4.660 -0.000 0.000 0.330 20 W C -0.801 175.747 176.519 0.047 0.000 1.063 20 W CA -0.744 56.635 57.345 0.058 0.000 1.222 20 W CB 1.946 31.434 29.460 0.047 0.000 1.349 20 W HN 0.171 nan 8.180 nan 0.000 0.536 21 V N 3.481 123.530 119.914 0.224 0.000 2.540 21 V HA 0.383 4.504 4.120 0.000 0.000 0.302 21 V C -0.652 175.520 176.094 0.130 0.000 1.035 21 V CA -0.516 61.865 62.300 0.135 0.000 0.873 21 V CB 1.846 33.703 31.823 0.057 0.000 0.992 21 V HN 0.534 nan 8.190 nan 0.000 0.428 22 E N 4.382 124.643 120.200 0.103 0.000 2.187 22 E HA 0.604 4.954 4.350 0.000 0.000 0.268 22 E C -1.527 175.105 176.600 0.052 0.000 0.896 22 E CA -0.632 55.815 56.400 0.078 0.000 0.766 22 E CB 2.526 32.270 29.700 0.073 0.000 1.142 22 E HN 0.504 nan 8.360 nan 0.000 0.408 23 V N 3.285 123.222 119.914 0.038 0.000 2.444 23 V HA 0.222 4.342 4.120 0.000 0.000 0.294 23 V C -0.300 175.803 176.094 0.016 0.000 1.022 23 V CA -0.683 61.630 62.300 0.022 0.000 0.850 23 V CB 1.593 33.421 31.823 0.009 0.000 0.992 23 V HN 0.647 nan 8.190 nan 0.000 0.426 24 E N 2.571 122.780 120.200 0.015 0.000 2.216 24 E HA 0.609 4.959 4.350 0.000 0.000 0.279 24 E C -0.328 176.273 176.600 0.002 0.000 0.997 24 E CA -0.401 56.005 56.400 0.011 0.000 0.817 24 E CB 1.870 31.580 29.700 0.016 0.000 1.096 24 E HN 0.824 nan 8.360 nan 0.000 0.393 25 T N -0.678 113.874 114.554 -0.003 0.000 2.932 25 T HA 0.235 4.585 4.350 0.000 0.000 0.289 25 T C 0.862 175.558 174.700 -0.006 0.000 1.039 25 T CA -0.913 61.181 62.100 -0.009 0.000 1.024 25 T CB 1.487 70.345 68.868 -0.018 0.000 1.090 25 T HN 0.398 nan 8.240 nan 0.000 0.496 26 E N 0.695 120.890 120.200 -0.008 0.000 2.284 26 E HA -0.204 4.146 4.350 0.000 0.000 0.200 26 E C 0.969 177.566 176.600 -0.006 0.000 1.008 26 E CA 1.501 57.897 56.400 -0.006 0.000 0.829 26 E CB -0.083 29.612 29.700 -0.008 0.000 0.744 26 E HN 0.777 nan 8.360 nan 0.000 0.491 27 D N -1.216 119.180 120.400 -0.008 0.000 2.325 27 D HA 0.049 4.689 4.640 0.000 0.000 0.225 27 D C 1.193 177.491 176.300 -0.004 0.000 1.096 27 D CA 0.618 54.614 54.000 -0.007 0.000 0.844 27 D CB 0.307 41.100 40.800 -0.011 0.000 0.925 27 D HN 0.182 nan 8.370 nan 0.000 0.513 28 G N -0.085 108.714 108.800 -0.002 0.000 2.175 28 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 28 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 28 G C 0.036 174.938 174.900 0.003 0.000 0.982 28 G CA 0.226 45.327 45.100 0.001 0.000 0.641 28 G HN 0.400 nan 8.290 nan 0.000 0.527 29 L N 1.133 122.356 121.223 0.000 0.000 2.379 29 L HA 0.710 5.050 4.340 0.000 0.000 0.269 29 L C 0.806 177.679 176.870 0.005 0.000 1.084 29 L CA -0.046 54.795 54.840 0.002 0.000 0.802 29 L CB 1.785 43.843 42.059 -0.002 0.000 1.175 29 L HN 0.294 nan 8.230 nan 0.000 0.448 30 T N -0.182 114.378 114.554 0.010 0.000 2.824 30 T HA 0.644 4.994 4.350 0.000 0.000 0.282 30 T C -0.160 174.552 174.700 0.020 0.000 0.993 30 T CA -0.583 61.526 62.100 0.015 0.000 0.967 30 T CB 1.543 70.423 68.868 0.020 0.000 0.960 30 T HN 0.712 nan 8.240 nan 0.000 0.441 31 G N 3.025 111.838 108.800 0.022 0.000 2.367 31 G HA2 0.597 4.557 3.960 0.000 0.000 0.314 31 G HA3 0.597 4.557 3.960 0.000 0.000 0.314 31 G C -1.122 173.809 174.900 0.051 0.000 1.130 31 G CA -0.700 44.419 45.100 0.031 0.000 0.864 31 G HN 0.823 nan 8.290 nan 0.000 0.486 32 L N 2.053 123.316 121.223 0.067 0.000 2.317 32 L HA 0.895 5.235 4.340 0.000 0.000 0.281 32 L C 0.413 177.352 176.870 0.115 0.000 1.024 32 L CA -0.111 54.789 54.840 0.099 0.000 0.810 32 L CB 1.760 43.879 42.059 0.100 0.000 1.240 32 L HN 0.719 nan 8.230 nan 0.000 0.427 33 G N 3.009 111.892 108.800 0.138 0.000 2.766 33 G HA2 0.647 4.607 3.960 0.000 0.000 0.288 33 G HA3 0.647 4.607 3.960 0.000 0.000 0.288 33 G C -1.881 173.095 174.900 0.127 0.000 1.408 33 G CA -0.396 44.774 45.100 0.116 0.000 0.852 33 G HN 0.738 nan 8.290 nan 0.000 0.487 34 E N -1.541 118.679 120.200 0.034 0.000 2.388 34 E HA 0.552 4.902 4.350 0.000 0.000 0.281 34 E C -1.675 174.873 176.600 -0.087 0.000 1.046 34 E CA -0.553 55.775 56.400 -0.120 0.000 0.825 34 E CB 2.301 31.901 29.700 -0.167 0.000 1.243 34 E HN 0.652 nan 8.360 nan 0.000 0.438 35 T N 1.286 115.772 114.554 -0.114 0.000 2.671 35 T HA 0.667 5.017 4.350 0.000 0.000 0.300 35 T C -2.073 172.696 174.700 0.116 0.000 1.238 35 T CA -0.460 61.660 62.100 0.033 0.000 1.020 35 T CB 0.983 69.929 68.868 0.130 0.000 1.503 35 T HN 0.346 nan 8.240 nan 0.000 0.497 36 F N 1.690 121.704 119.950 0.107 0.000 2.608 36 F HA 0.778 5.305 4.527 0.000 0.000 0.309 36 F C -0.840 175.155 175.800 0.326 0.000 1.103 36 F CA -0.441 57.654 58.000 0.158 0.000 0.954 36 F CB 1.366 40.431 39.000 0.109 0.000 1.267 36 F HN 0.901 nan 8.300 nan 0.000 0.444 37 R N 2.739 122.954 120.500 -0.475 0.000 1.041 37 R HA 0.005 4.345 4.340 0.000 0.000 0.426 37 R C 0.371 176.583 176.300 -0.147 0.000 1.363 37 R CA 0.603 56.510 56.100 -0.323 0.000 1.277 37 R CB -1.428 28.771 30.300 -0.167 0.000 3.597 37 R HN 1.854 nan 8.270 nan 0.000 0.505 38 G N 0.758 109.467 108.800 -0.151 0.000 2.371 38 G HA2 -0.141 3.820 3.960 0.000 0.000 0.299 38 G HA3 -0.141 3.820 3.960 0.000 0.000 0.299 38 G C 0.993 175.850 174.900 -0.072 0.000 1.014 38 G CA 0.804 45.845 45.100 -0.098 0.000 1.097 38 G HN 1.181 nan 8.290 nan 0.000 0.512 39 A N -0.699 122.068 122.820 -0.088 0.000 1.972 39 A HA -0.043 4.277 4.320 0.000 0.000 0.219 39 A C 2.271 179.841 177.584 -0.024 0.000 1.169 39 A CA 2.158 54.158 52.037 -0.062 0.000 0.635 39 A CB -0.207 18.744 19.000 -0.082 0.000 0.810 39 A HN 0.652 nan 8.150 nan 0.000 0.446 40 Q N -0.752 119.034 119.800 -0.023 0.000 2.083 40 Q HA -0.041 4.299 4.340 0.000 0.000 0.198 40 Q C 2.487 178.490 176.000 0.006 0.000 0.969 40 Q CA 1.153 56.956 55.803 -0.000 0.000 0.838 40 Q CB -0.370 28.364 28.738 -0.006 0.000 0.900 40 Q HN 0.675 nan 8.270 nan 0.000 0.436 41 A N 0.451 123.265 122.820 -0.010 0.000 1.892 41 A HA -0.191 4.129 4.320 0.000 0.000 0.218 41 A C 2.330 179.916 177.584 0.004 0.000 1.188 41 A CA 1.693 53.727 52.037 -0.006 0.000 0.631 41 A CB -0.931 18.056 19.000 -0.022 0.000 0.822 41 A HN 0.226 nan 8.150 nan 0.000 0.447 42 V N -0.050 119.863 119.914 -0.001 0.000 2.295 42 V HA -0.286 3.834 4.120 0.000 0.000 0.246 42 V C 2.529 178.629 176.094 0.009 0.000 1.049 42 V CA 2.336 64.638 62.300 0.005 0.000 1.024 42 V CB -0.778 31.048 31.823 0.006 0.000 0.648 42 V HN 0.752 nan 8.190 nan 0.000 0.447 43 E N 0.161 120.379 120.200 0.030 0.000 2.049 43 E HA -0.302 4.048 4.350 0.000 0.000 0.198 43 E C 2.267 178.935 176.600 0.114 0.000 1.007 43 E CA 1.700 58.151 56.400 0.085 0.000 0.809 43 E CB -0.246 29.525 29.700 0.118 0.000 0.749 43 E HN 0.565 nan 8.360 nan 0.000 0.450 44 A N 0.483 123.352 122.820 0.082 0.000 1.883 44 A HA -0.182 4.138 4.320 0.000 0.000 0.217 44 A C 2.447 180.066 177.584 0.058 0.000 1.186 44 A CA 1.766 53.850 52.037 0.079 0.000 0.624 44 A CB -0.852 18.176 19.000 0.047 0.000 0.822 44 A HN 0.237 nan 8.150 nan 0.000 0.444 45 V N 0.055 119.985 119.914 0.027 0.000 2.287 45 V HA -0.303 3.817 4.120 0.000 0.000 0.248 45 V C 2.589 178.676 176.094 -0.013 0.000 1.053 45 V CA 2.144 64.453 62.300 0.014 0.000 1.027 45 V CB -0.884 30.945 31.823 0.010 0.000 0.646 45 V HN 0.576 nan 8.190 nan 0.000 0.447 46 L N -0.952 120.232 121.223 -0.065 0.000 2.042 46 L HA -0.206 4.134 4.340 0.000 0.000 0.210 46 L C 2.629 179.357 176.870 -0.237 0.000 1.076 46 L CA 1.658 56.390 54.840 -0.180 0.000 0.749 46 L CB -0.720 41.166 42.059 -0.288 0.000 0.893 46 L HN 0.456 nan 8.230 nan 0.000 0.432 47 H N -1.358 117.726 119.070 0.023 0.000 2.399 47 H HA -0.058 4.498 4.556 0.000 0.000 0.300 47 H C 2.027 177.365 175.328 0.017 0.000 1.048 47 H CA 1.300 57.360 56.048 0.020 0.000 1.370 47 H CB 0.173 29.947 29.762 0.019 0.000 1.428 47 H HN 0.395 nan 8.280 nan 0.000 0.534 48 E N 0.893 121.166 120.200 0.123 0.000 2.107 48 E HA -0.138 4.212 4.350 0.000 0.000 0.191 48 E C 1.428 178.056 176.600 0.047 0.000 0.982 48 E CA 1.060 57.503 56.400 0.072 0.000 0.809 48 E CB 0.361 30.095 29.700 0.056 0.000 0.756 48 E HN 0.485 nan 8.360 nan 0.000 0.459 49 Q N -1.075 118.746 119.800 0.035 0.000 2.580 49 Q HA 0.104 4.444 4.340 0.000 0.000 0.239 49 Q C 2.027 178.036 176.000 0.016 0.000 0.873 49 Q CA 0.936 56.755 55.803 0.026 0.000 0.951 49 Q CB 0.671 29.427 28.738 0.029 0.000 1.172 49 Q HN 0.124 nan 8.270 nan 0.000 0.616 50 T N 1.397 115.951 114.554 -0.001 0.000 2.809 50 T HA -0.036 4.314 4.350 0.000 0.000 0.260 50 T C 2.007 176.701 174.700 -0.011 0.000 1.039 50 T CA 1.108 63.202 62.100 -0.010 0.000 1.141 50 T CB -0.388 68.461 68.868 -0.032 0.000 0.869 50 T HN 0.321 nan 8.240 nan 0.000 0.437 51 A N 2.889 125.698 122.820 -0.018 0.000 1.869 51 A HA -0.118 4.202 4.320 0.000 0.000 0.218 51 A C 0.339 177.934 177.584 0.017 0.000 1.203 51 A CA 1.780 53.819 52.037 0.004 0.000 0.638 51 A CB -1.811 17.213 19.000 0.041 0.000 0.831 51 A HN 0.407 nan 8.150 nan 0.000 0.450 52 P HA -0.141 nan 4.420 nan 0.000 0.218 52 P C 1.382 178.689 177.300 0.011 0.000 1.146 52 P CA 1.976 65.088 63.100 0.019 0.000 0.813 52 P CB -0.187 31.526 31.700 0.021 0.000 0.778 53 A N -0.225 122.600 122.820 0.009 0.000 2.021 53 A HA -0.013 4.307 4.320 0.000 0.000 0.216 53 A C 2.127 179.711 177.584 0.000 0.000 1.163 53 A CA 1.100 53.140 52.037 0.006 0.000 0.676 53 A CB -1.083 17.923 19.000 0.010 0.000 0.818 53 A HN 0.357 nan 8.150 nan 0.000 0.453 54 I N -4.052 116.516 120.570 -0.003 0.000 3.790 54 I HA 0.362 4.532 4.170 0.000 0.000 0.305 54 I C 0.297 176.409 176.117 -0.009 0.000 1.253 54 I CA -0.248 61.046 61.300 -0.010 0.000 1.355 54 I CB 0.056 38.048 38.000 -0.015 0.000 1.137 54 I HN -0.066 nan 8.210 nan 0.000 0.435 55 I N 3.662 124.231 120.570 -0.002 0.000 2.598 55 I HA 0.173 4.343 4.170 0.000 0.000 0.284 55 I C 1.407 177.523 176.117 -0.002 0.000 1.140 55 I CA 1.376 62.676 61.300 0.001 0.000 1.420 55 I CB 0.515 38.521 38.000 0.011 0.000 1.387 55 I HN 0.614 nan 8.210 nan 0.000 0.553 56 G N 5.382 114.179 108.800 -0.005 0.000 2.258 56 G HA2 -0.223 3.737 3.960 0.000 0.000 0.233 56 G HA3 -0.223 3.737 3.960 0.000 0.000 0.233 56 G C 0.498 175.390 174.900 -0.013 0.000 1.006 56 G CA -0.552 44.543 45.100 -0.007 0.000 0.620 56 G HN 0.547 nan 8.290 nan 0.000 0.511 57 R N 1.113 121.603 120.500 -0.017 0.000 2.594 57 R HA 0.567 4.907 4.340 0.000 0.000 0.272 57 R C 0.833 177.113 176.300 -0.032 0.000 1.074 57 R CA 0.227 56.313 56.100 -0.024 0.000 1.105 57 R CB 0.738 31.021 30.300 -0.027 0.000 1.008 57 R HN 0.571 nan 8.270 nan 0.000 0.472 58 A N 1.960 124.758 122.820 -0.037 0.000 2.524 58 A HA 0.220 4.540 4.320 0.000 0.000 0.250 58 A C 1.233 178.779 177.584 -0.064 0.000 1.078 58 A CA 0.408 52.417 52.037 -0.045 0.000 0.761 58 A CB 0.415 19.388 19.000 -0.044 0.000 1.012 58 A HN 0.940 nan 8.150 nan 0.000 0.500 59 A N 2.032 124.810 122.820 -0.069 0.000 2.070 59 A HA -0.112 4.208 4.320 0.000 0.000 0.220 59 A C 1.780 179.280 177.584 -0.140 0.000 1.159 59 A CA 1.509 53.490 52.037 -0.094 0.000 0.656 59 A CB -0.423 18.529 19.000 -0.080 0.000 0.800 59 A HN 0.980 nan 8.150 nan 0.000 0.453 60 E N -0.299 119.825 120.200 -0.127 0.000 2.427 60 E HA -0.075 4.275 4.350 0.000 0.000 0.196 60 E C -0.297 176.195 176.600 -0.180 0.000 1.028 60 E CA 0.315 56.619 56.400 -0.160 0.000 0.864 60 E CB -0.305 29.328 29.700 -0.112 0.000 0.813 60 E HN 0.388 nan 8.360 nan 0.000 0.514 61 N N 1.602 120.216 118.700 -0.144 0.000 3.303 61 N HA 0.165 4.905 4.740 0.000 0.000 0.304 61 N C 0.819 176.233 175.510 -0.159 0.000 1.302 61 N CA 0.029 53.003 53.050 -0.127 0.000 1.213 61 N CB 0.252 38.691 38.487 -0.079 0.000 1.481 61 N HN 0.315 nan 8.380 nan 0.000 0.546 62 I N 0.086 120.494 120.570 -0.269 0.000 2.127 62 I HA -0.292 3.878 4.170 0.000 0.000 0.241 62 I C 2.382 178.397 176.117 -0.170 0.000 1.075 62 I CA 1.404 62.497 61.300 -0.344 0.000 1.334 62 I CB -0.454 37.057 38.000 -0.815 0.000 1.040 62 I HN 0.320 nan 8.210 nan 0.000 0.405 63 T N -2.697 111.795 114.554 -0.102 0.000 2.904 63 T HA -0.130 4.220 4.350 0.000 0.000 0.267 63 T C 1.986 176.687 174.700 0.002 0.000 1.059 63 T CA 1.270 63.376 62.100 0.010 0.000 1.137 63 T CB -0.340 68.566 68.868 0.062 0.000 0.879 63 T HN 0.302 nan 8.240 nan 0.000 0.467 64 S N 1.203 116.889 115.700 -0.025 0.000 2.355 64 S HA -0.004 4.466 4.470 0.000 0.000 0.222 64 S C 2.048 176.638 174.600 -0.016 0.000 1.031 64 S CA 0.862 59.052 58.200 -0.017 0.000 0.993 64 S CB -0.672 62.512 63.200 -0.027 0.000 0.859 64 S HN 0.577 nan 8.310 nan 0.000 0.453 65 I N 1.307 121.858 120.570 -0.033 0.000 2.163 65 I HA -0.169 4.001 4.170 0.000 0.000 0.243 65 I C 2.845 178.961 176.117 -0.002 0.000 1.085 65 I CA 1.506 62.791 61.300 -0.025 0.000 1.347 65 I CB -0.582 37.390 38.000 -0.047 0.000 1.044 65 I HN 0.394 nan 8.210 nan 0.000 0.408 66 S N 0.001 115.704 115.700 0.006 0.000 2.356 66 S HA -0.208 4.262 4.470 0.000 0.000 0.223 66 S C 2.263 176.888 174.600 0.043 0.000 1.032 66 S CA 2.073 60.297 58.200 0.039 0.000 1.005 66 S CB -0.230 63.012 63.200 0.070 0.000 0.867 66 S HN 0.396 nan 8.310 nan 0.000 0.449 67 S N 0.793 116.513 115.700 0.033 0.000 2.370 67 S HA -0.151 4.319 4.470 0.000 0.000 0.226 67 S C 1.880 176.497 174.600 0.027 0.000 1.033 67 S CA 1.611 59.830 58.200 0.030 0.000 1.011 67 S CB -0.509 62.702 63.200 0.019 0.000 0.852 67 S HN 0.710 nan 8.310 nan 0.000 0.457 68 E N 0.708 120.920 120.200 0.021 0.000 2.028 68 E HA -0.101 4.249 4.350 0.000 0.000 0.191 68 E C 1.984 178.606 176.600 0.037 0.000 0.988 68 E CA 0.940 57.354 56.400 0.023 0.000 0.799 68 E CB -0.148 29.561 29.700 0.015 0.000 0.755 68 E HN 0.417 nan 8.360 nan 0.000 0.447 69 L N 0.671 121.917 121.223 0.038 0.000 2.201 69 L HA -0.137 4.203 4.340 0.000 0.000 0.212 69 L C 2.344 179.253 176.870 0.066 0.000 1.105 69 L CA 0.578 55.446 54.840 0.047 0.000 0.775 69 L CB -0.204 41.878 42.059 0.038 0.000 0.913 69 L HN 0.269 nan 8.230 nan 0.000 0.440 70 L N -0.692 120.573 121.223 0.069 0.000 2.554 70 L HA -0.015 4.325 4.340 0.000 0.000 0.226 70 L C 0.813 177.746 176.870 0.105 0.000 1.137 70 L CA 0.352 55.246 54.840 0.090 0.000 0.863 70 L CB -0.185 41.927 42.059 0.088 0.000 0.985 70 L HN 0.277 nan 8.230 nan 0.000 0.451 71 N N 0.514 119.260 118.700 0.077 0.000 2.699 71 N HA 0.220 4.960 4.740 0.000 0.000 0.317 71 N C -2.260 173.300 175.510 0.082 0.000 1.661 71 N CA -0.834 52.248 53.050 0.055 0.000 0.979 71 N CB 0.752 39.236 38.487 -0.005 0.000 1.329 71 N HN 0.135 nan 8.380 nan 0.000 0.497 72 P HA 0.008 nan 4.420 nan 0.000 0.274 72 P C 0.835 178.274 177.300 0.232 0.000 1.246 72 P CA -0.316 62.884 63.100 0.168 0.000 0.795 72 P CB 1.312 33.105 31.700 0.155 0.000 1.006 73 Y N 1.477 121.845 120.300 0.114 0.000 2.207 73 Y HA -0.107 4.443 4.550 0.000 0.000 0.287 73 Y C 0.953 177.011 175.900 0.264 0.000 1.156 73 Y CA 1.407 59.583 58.100 0.127 0.000 1.182 73 Y CB 0.047 38.551 38.460 0.072 0.000 0.979 73 Y HN 0.153 nan 8.280 nan 0.000 0.521 74 V N -3.402 116.685 119.914 0.289 0.000 2.735 74 V HA 0.805 4.925 4.120 0.000 0.000 0.310 74 V C 0.616 176.756 176.094 0.077 0.000 1.061 74 V CA -0.559 61.839 62.300 0.163 0.000 0.913 74 V CB 1.030 32.926 31.823 0.121 0.000 1.005 74 V HN 0.384 nan 8.190 nan 0.000 0.428 75 G N 2.353 111.065 108.800 -0.147 0.000 2.163 75 G HA2 -0.178 3.782 3.960 0.000 0.000 0.213 75 G HA3 -0.178 3.782 3.960 0.000 0.000 0.213 75 G C -0.234 174.571 174.900 -0.159 0.000 0.991 75 G CA 0.065 45.070 45.100 -0.159 0.000 0.653 75 G HN 1.792 nan 8.290 nan 0.000 0.518 76 F N -0.576 119.361 119.950 -0.021 0.000 2.403 76 F HA 0.583 5.110 4.527 0.000 0.000 0.320 76 F C 1.435 177.231 175.800 -0.007 0.000 1.176 76 F CA -0.737 57.257 58.000 -0.010 0.000 1.206 76 F CB 0.503 39.489 39.000 -0.024 0.000 1.235 76 F HN 1.165 nan 8.300 nan 0.000 0.565 77 G N 0.501 109.421 108.800 0.201 0.000 2.198 77 G HA2 -0.070 3.890 3.960 0.000 0.000 0.260 77 G HA3 -0.070 3.890 3.960 0.000 0.000 0.260 77 G C -0.099 174.807 174.900 0.010 0.000 1.025 77 G CA 0.388 45.566 45.100 0.130 0.000 0.769 77 G HN 1.024 nan 8.290 nan 0.000 0.507 78 S N -1.956 113.741 115.700 -0.006 0.000 2.595 78 S HA 0.592 5.062 4.470 0.000 0.000 0.270 78 S C 0.484 175.068 174.600 -0.028 0.000 1.145 78 S CA 0.429 58.603 58.200 -0.043 0.000 0.825 78 S CB 0.833 63.964 63.200 -0.114 0.000 1.107 78 S HN 1.475 nan 8.310 nan 0.000 0.461 79 S N 1.670 117.331 115.700 -0.065 0.000 3.122 79 S HA 0.267 4.738 4.470 0.000 0.000 0.249 79 S C 0.613 175.130 174.600 -0.139 0.000 1.334 79 S CA -0.145 58.001 58.200 -0.090 0.000 1.251 79 S CB -1.083 61.998 63.200 -0.198 0.000 1.034 79 S HN 0.876 nan 8.310 nan 0.000 0.478 80 S N 0.794 116.440 115.700 -0.090 0.000 2.572 80 S HA 0.462 4.932 4.470 0.000 0.000 0.267 80 S C 1.549 176.118 174.600 -0.051 0.000 1.361 80 S CA -0.317 57.832 58.200 -0.084 0.000 1.009 80 S CB 0.408 63.566 63.200 -0.070 0.000 0.888 80 S HN 0.675 nan 8.310 nan 0.000 0.553 81 A N 0.823 123.614 122.820 -0.047 0.000 1.978 81 A HA -0.096 4.224 4.320 0.000 0.000 0.220 81 A C 2.027 179.615 177.584 0.007 0.000 1.170 81 A CA 1.834 53.859 52.037 -0.020 0.000 0.636 81 A CB -1.129 17.856 19.000 -0.025 0.000 0.810 81 A HN 0.906 nan 8.150 nan 0.000 0.448 82 E N -0.470 119.735 120.200 0.009 0.000 2.038 82 E HA -0.133 4.217 4.350 0.000 0.000 0.195 82 E C 1.934 178.562 176.600 0.047 0.000 1.000 82 E CA 1.514 57.932 56.400 0.030 0.000 0.803 82 E CB -0.416 29.307 29.700 0.038 0.000 0.750 82 E HN 0.335 nan 8.360 nan 0.000 0.448 83 V N 0.708 120.652 119.914 0.050 0.000 2.591 83 V HA -0.155 3.965 4.120 0.000 0.000 0.249 83 V C 2.091 178.246 176.094 0.102 0.000 1.053 83 V CA 1.405 63.751 62.300 0.077 0.000 1.068 83 V CB -0.362 31.509 31.823 0.080 0.000 0.689 83 V HN 0.191 nan 8.190 nan 0.000 0.462 84 R N 0.399 120.960 120.500 0.100 0.000 2.081 84 R HA -0.128 4.212 4.340 0.000 0.000 0.235 84 R C 2.431 178.798 176.300 0.112 0.000 1.131 84 R CA 1.522 57.715 56.100 0.156 0.000 0.960 84 R CB -0.566 29.834 30.300 0.165 0.000 0.856 84 R HN 0.527 nan 8.270 nan 0.000 0.436 85 A N 1.389 124.250 122.820 0.068 0.000 1.898 85 A HA -0.072 4.248 4.320 0.000 0.000 0.216 85 A C 2.412 180.022 177.584 0.044 0.000 1.181 85 A CA 1.550 53.611 52.037 0.040 0.000 0.620 85 A CB -0.590 18.420 19.000 0.018 0.000 0.819 85 A HN 0.379 nan 8.150 nan 0.000 0.442 86 A N -0.212 122.641 122.820 0.056 0.000 1.908 86 A HA -0.113 4.207 4.320 0.000 0.000 0.218 86 A C 2.443 180.072 177.584 0.075 0.000 1.181 86 A CA 2.235 54.308 52.037 0.060 0.000 0.627 86 A CB -0.941 18.100 19.000 0.069 0.000 0.818 86 A HN 0.484 nan 8.150 nan 0.000 0.445 87 S N 0.100 115.858 115.700 0.097 0.000 2.368 87 S HA -0.046 4.424 4.470 0.000 0.000 0.225 87 S C 2.302 176.957 174.600 0.093 0.000 1.030 87 S CA 1.194 59.459 58.200 0.109 0.000 0.999 87 S CB -0.557 62.727 63.200 0.140 0.000 0.844 87 S HN 0.826 nan 8.310 nan 0.000 0.459 88 A N 1.278 124.145 122.820 0.077 0.000 1.908 88 A HA -0.066 4.254 4.320 0.000 0.000 0.218 88 A C 2.367 179.986 177.584 0.059 0.000 1.181 88 A CA 1.656 53.728 52.037 0.059 0.000 0.627 88 A CB -0.943 18.080 19.000 0.038 0.000 0.818 88 A HN 0.349 nan 8.150 nan 0.000 0.445 89 V N 0.219 120.161 119.914 0.047 0.000 2.358 89 V HA -0.251 3.869 4.120 0.000 0.000 0.246 89 V C 2.281 178.401 176.094 0.043 0.000 1.047 89 V CA 2.429 64.749 62.300 0.033 0.000 1.035 89 V CB -0.834 30.996 31.823 0.013 0.000 0.658 89 V HN 0.754 nan 8.190 nan 0.000 0.452 90 D N -0.029 120.412 120.400 0.069 0.000 2.123 90 D HA -0.193 4.448 4.640 0.000 0.000 0.196 90 D C 1.965 178.376 176.300 0.186 0.000 0.992 90 D CA 1.539 55.605 54.000 0.110 0.000 0.833 90 D CB -0.130 40.765 40.800 0.157 0.000 0.954 90 D HN 0.457 nan 8.370 nan 0.000 0.455 91 I N 0.479 121.144 120.570 0.159 0.000 2.179 91 I HA -0.255 3.915 4.170 0.000 0.000 0.242 91 I C 2.528 178.725 176.117 0.134 0.000 1.088 91 I CA 1.095 62.492 61.300 0.161 0.000 1.357 91 I CB -0.391 37.673 38.000 0.107 0.000 1.051 91 I HN 0.075 nan 8.210 nan 0.000 0.409 92 A N 0.929 123.803 122.820 0.090 0.000 1.908 92 A HA -0.176 4.145 4.320 0.000 0.000 0.218 92 A C 2.313 179.916 177.584 0.032 0.000 1.181 92 A CA 1.537 53.611 52.037 0.062 0.000 0.627 92 A CB -0.878 18.151 19.000 0.048 0.000 0.818 92 A HN 0.401 nan 8.150 nan 0.000 0.445 93 L N -2.895 118.327 121.223 -0.002 0.000 2.056 93 L HA -0.198 4.142 4.340 0.000 0.000 0.207 93 L C 2.613 179.395 176.870 -0.147 0.000 1.078 93 L CA 1.308 56.084 54.840 -0.107 0.000 0.749 93 L CB -0.540 41.407 42.059 -0.187 0.000 0.901 93 L HN 0.602 nan 8.230 nan 0.000 0.433 94 W N 0.602 121.877 121.300 -0.043 0.000 2.388 94 W HA -0.214 4.446 4.660 0.000 0.000 0.294 94 W C 2.451 178.915 176.519 -0.091 0.000 1.212 94 W CA 1.106 58.408 57.345 -0.073 0.000 1.271 94 W CB -0.259 29.149 29.460 -0.087 0.000 1.126 94 W HN 0.236 nan 8.180 nan 0.000 0.535 95 D N 0.522 121.009 120.400 0.145 0.000 2.126 95 D HA -0.228 4.412 4.640 0.000 0.000 0.190 95 D C 1.980 178.297 176.300 0.028 0.000 1.001 95 D CA 1.829 55.864 54.000 0.058 0.000 0.841 95 D CB -0.575 40.259 40.800 0.057 0.000 0.949 95 D HN 0.110 nan 8.370 nan 0.000 0.446 96 L N 0.027 121.254 121.223 0.007 0.000 2.042 96 L HA -0.164 4.176 4.340 0.000 0.000 0.210 96 L C 2.722 179.573 176.870 -0.033 0.000 1.076 96 L CA 1.299 56.126 54.840 -0.021 0.000 0.749 96 L CB -0.541 41.493 42.059 -0.042 0.000 0.893 96 L HN 0.073 nan 8.230 nan 0.000 0.432 97 A N 0.269 123.060 122.820 -0.049 0.000 1.877 97 A HA -0.137 4.183 4.320 0.000 0.000 0.216 97 A C 2.420 180.011 177.584 0.013 0.000 1.186 97 A CA 1.770 53.779 52.037 -0.047 0.000 0.620 97 A CB -1.329 17.611 19.000 -0.099 0.000 0.822 97 A HN 0.444 nan 8.150 nan 0.000 0.443 98 G N -0.815 108.010 108.800 0.042 0.000 2.446 98 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 98 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 98 G C 1.606 176.500 174.900 -0.011 0.000 1.168 98 G CA 1.058 46.160 45.100 0.003 0.000 0.771 98 G HN 0.639 nan 8.290 nan 0.000 0.551 99 Q N -0.143 119.653 119.800 -0.007 0.000 2.077 99 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 99 Q C 2.839 178.833 176.000 -0.010 0.000 0.989 99 Q CA 1.294 57.093 55.803 -0.007 0.000 0.853 99 Q CB -0.217 28.520 28.738 -0.002 0.000 0.907 99 Q HN 0.420 nan 8.270 nan 0.000 0.418 100 R N -0.105 120.386 120.500 -0.014 0.000 2.096 100 R HA -0.062 4.278 4.340 0.000 0.000 0.235 100 R C 1.951 178.243 176.300 -0.013 0.000 1.127 100 R CA 1.162 57.252 56.100 -0.017 0.000 0.968 100 R CB -0.142 30.142 30.300 -0.026 0.000 0.861 100 R HN 0.174 nan 8.270 nan 0.000 0.440 101 A N 0.015 122.829 122.820 -0.011 0.000 2.238 101 A HA 0.228 4.548 4.320 0.000 0.000 0.210 101 A C 1.226 178.803 177.584 -0.011 0.000 1.179 101 A CA 0.564 52.595 52.037 -0.009 0.000 0.827 101 A CB 0.124 19.123 19.000 -0.002 0.000 0.856 101 A HN 0.396 nan 8.150 nan 0.000 0.488 102 G N -0.290 108.502 108.800 -0.013 0.000 2.295 102 G HA2 -0.038 3.922 3.960 0.000 0.000 0.287 102 G HA3 -0.038 3.922 3.960 0.000 0.000 0.287 102 G C 0.140 175.026 174.900 -0.024 0.000 1.055 102 G CA 0.714 45.804 45.100 -0.015 0.000 0.922 102 G HN 1.806 nan 8.290 nan 0.000 0.503 103 V N -3.825 116.067 119.914 -0.036 0.000 2.962 103 V HA 0.925 5.045 4.120 0.000 0.000 0.313 103 V C -2.369 173.665 176.094 -0.101 0.000 1.099 103 V CA -3.085 59.177 62.300 -0.064 0.000 0.971 103 V CB 2.375 34.157 31.823 -0.068 0.000 1.028 103 V HN 0.041 nan 8.190 nan 0.000 0.430 104 P HA 0.188 nan 4.420 nan 0.000 0.268 104 P C 1.020 178.118 177.300 -0.338 0.000 1.208 104 P CA -0.055 62.934 63.100 -0.186 0.000 0.777 104 P CB 0.720 32.285 31.700 -0.226 0.000 0.875 105 L N 2.623 123.569 121.223 -0.462 0.000 2.043 105 L HA -0.260 4.080 4.340 0.000 0.000 0.212 105 L C 2.438 179.054 176.870 -0.424 0.000 1.075 105 L CA 1.667 56.181 54.840 -0.544 0.000 0.752 105 L CB -0.660 40.830 42.059 -0.948 0.000 0.891 105 L HN 0.575 nan 8.230 nan 0.000 0.432 106 H N -2.592 116.389 119.070 -0.148 0.000 2.491 106 H HA -0.057 4.499 4.556 0.000 0.000 0.290 106 H C 2.046 177.319 175.328 -0.092 0.000 1.050 106 H CA 1.398 57.404 56.048 -0.070 0.000 1.309 106 H CB -0.635 29.218 29.762 0.151 0.000 1.392 106 H HN 0.327 nan 8.280 nan 0.000 0.554 107 V N 1.696 121.372 119.914 -0.396 0.000 2.407 107 V HA -0.117 4.004 4.120 0.000 0.000 0.245 107 V C 3.148 179.173 176.094 -0.115 0.000 1.041 107 V CA 1.277 63.473 62.300 -0.173 0.000 1.040 107 V CB -0.889 30.819 31.823 -0.192 0.000 0.671 107 V HN 0.607 nan 8.190 nan 0.000 0.455 108 A N 0.130 122.874 122.820 -0.126 0.000 1.948 108 A HA -0.219 4.101 4.320 0.000 0.000 0.220 108 A C 2.161 179.711 177.584 -0.057 0.000 1.177 108 A CA 1.897 53.938 52.037 0.006 0.000 0.636 108 A CB -0.652 18.438 19.000 0.150 0.000 0.815 108 A HN 0.527 nan 8.150 nan 0.000 0.449 109 L N -2.003 118.984 121.223 -0.394 0.000 2.265 109 L HA -0.023 4.317 4.340 0.000 0.000 0.215 109 L C 1.857 178.485 176.870 -0.403 0.000 1.117 109 L CA 0.960 55.380 54.840 -0.700 0.000 0.782 109 L CB -0.298 41.084 42.059 -1.129 0.000 0.914 109 L HN 0.660 nan 8.230 nan 0.000 0.441 110 G N -1.561 107.149 108.800 -0.150 0.000 2.370 110 G HA2 0.151 4.111 3.960 0.000 0.000 0.174 110 G HA3 0.151 4.111 3.960 0.000 0.000 0.174 110 G C 0.344 175.337 174.900 0.153 0.000 1.002 110 G CA -0.427 44.708 45.100 0.058 0.000 0.730 110 G HN 0.720 nan 8.290 nan 0.000 0.497 111 G N -1.040 107.870 108.800 0.182 0.000 2.334 111 G HA2 0.573 4.533 3.960 0.000 0.000 0.566 111 G HA3 0.573 4.533 3.960 0.000 0.000 0.566 111 G C -0.157 174.945 174.900 0.337 0.000 1.413 111 G CA 0.646 45.872 45.100 0.210 0.000 0.993 111 G HN 1.931 nan 8.290 nan 0.000 0.642 112 A N -0.040 122.953 122.820 0.288 0.000 2.401 112 A HA 0.796 5.116 4.320 0.000 0.000 0.259 112 A C 1.426 179.044 177.584 0.058 0.000 1.103 112 A CA 1.028 53.172 52.037 0.177 0.000 0.789 112 A CB 0.998 20.066 19.000 0.113 0.000 1.035 112 A HN 2.427 nan 8.150 nan 0.000 0.491 113 A N 2.612 125.422 122.820 -0.016 0.000 2.132 113 A HA 0.300 4.620 4.320 0.000 0.000 0.213 113 A C 0.981 178.537 177.584 -0.046 0.000 1.154 113 A CA 0.852 52.858 52.037 -0.052 0.000 0.753 113 A CB -0.034 18.906 19.000 -0.100 0.000 0.826 113 A HN 0.938 nan 8.150 nan 0.000 0.469 114 R N -0.947 119.519 120.500 -0.056 0.000 2.663 114 R HA 0.334 4.674 4.340 0.000 0.000 0.267 114 R C -1.342 174.913 176.300 -0.076 0.000 1.038 114 R CA -0.097 55.967 56.100 -0.060 0.000 0.886 114 R CB 0.562 30.821 30.300 -0.069 0.000 1.249 114 R HN 0.028 nan 8.270 nan 0.000 0.463 115 D N 1.159 121.526 120.400 -0.056 0.000 2.339 115 D HA 0.018 4.658 4.640 0.000 0.000 0.217 115 D C 0.099 176.356 176.300 -0.072 0.000 1.050 115 D CA 0.173 54.141 54.000 -0.054 0.000 0.856 115 D CB 0.301 41.088 40.800 -0.022 0.000 0.922 115 D HN 0.610 nan 8.370 nan 0.000 0.518 116 R N -1.897 118.555 120.500 -0.080 0.000 2.690 116 R HA 0.634 4.974 4.340 0.000 0.000 0.269 116 R C -2.290 173.962 176.300 -0.080 0.000 1.037 116 R CA -1.074 54.979 56.100 -0.078 0.000 0.877 116 R CB 1.454 31.718 30.300 -0.059 0.000 1.255 116 R HN -0.097 nan 8.270 nan 0.000 0.467 117 V N 1.879 121.750 119.914 -0.071 0.000 2.760 117 V HA 0.518 4.638 4.120 0.000 0.000 0.309 117 V C -2.611 173.459 176.094 -0.041 0.000 1.077 117 V CA -2.272 59.988 62.300 -0.067 0.000 0.910 117 V CB 2.659 34.452 31.823 -0.050 0.000 1.008 117 V HN 0.740 nan 8.190 nan 0.000 0.424 118 P HA 0.224 nan 4.420 nan 0.000 0.266 118 P C -0.956 176.479 177.300 0.225 0.000 1.195 118 P CA 0.341 63.437 63.100 -0.008 0.000 0.768 118 P CB 0.699 32.238 31.700 -0.268 0.000 0.838 119 V N 1.304 121.422 119.914 0.341 0.000 2.960 119 V HA 0.803 4.923 4.120 0.000 0.000 0.315 119 V C -1.274 175.136 176.094 0.526 0.000 1.087 119 V CA -1.135 61.393 62.300 0.379 0.000 0.982 119 V CB 1.798 33.730 31.823 0.181 0.000 1.039 119 V HN 0.543 nan 8.190 nan 0.000 0.437 120 Y N 0.951 121.378 120.300 0.211 0.000 2.425 120 Y HA 0.951 5.501 4.550 0.000 0.000 0.344 120 Y C -0.247 175.584 175.900 -0.115 0.000 0.969 120 Y CA -0.984 57.118 58.100 0.003 0.000 1.052 120 Y CB 1.617 39.932 38.460 -0.243 0.000 1.215 120 Y HN 1.007 nan 8.280 nan 0.000 0.451 121 A N 2.224 124.847 122.820 -0.328 0.000 2.276 121 A HA 0.604 4.924 4.320 0.000 0.000 0.316 121 A C 0.171 177.600 177.584 -0.259 0.000 1.229 121 A CA -0.354 51.440 52.037 -0.405 0.000 0.851 121 A CB 0.670 19.282 19.000 -0.646 0.000 1.165 121 A HN 0.936 nan 8.150 nan 0.000 0.513 122 T N -0.141 114.303 114.554 -0.184 0.000 2.959 122 T HA 0.189 4.539 4.350 0.000 0.000 0.254 122 T C 0.522 175.181 174.700 -0.068 0.000 1.003 122 T CA 0.844 62.936 62.100 -0.015 0.000 0.950 122 T CB -0.620 68.330 68.868 0.137 0.000 1.090 122 T HN 1.198 nan 8.240 nan 0.000 0.503 123 C N 0.811 119.943 119.300 -0.279 0.000 3.090 123 C HA 1.002 5.462 4.460 0.000 0.000 0.305 123 C C -0.826 173.871 174.990 -0.489 0.000 1.292 123 C CA -1.303 57.428 59.018 -0.477 0.000 1.482 123 C CB 1.002 28.125 27.740 -1.028 0.000 1.897 123 C HN 0.511 nan 8.230 nan 0.000 0.469 124 A N 1.382 123.998 122.820 -0.341 0.000 2.609 124 A HA 1.010 5.330 4.320 0.000 0.000 0.291 124 A C 0.366 178.057 177.584 0.178 0.000 1.096 124 A CA 0.655 52.622 52.037 -0.116 0.000 0.684 124 A CB 0.635 19.600 19.000 -0.058 0.000 1.282 124 A HN 3.171 nan 8.150 nan 0.000 0.412 125 G N -0.555 108.324 108.800 0.132 0.000 2.566 125 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 125 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 125 G C 0.238 175.278 174.900 0.233 0.000 1.225 125 G CA 1.179 46.405 45.100 0.210 0.000 0.966 125 G HN 1.437 nan 8.290 nan 0.000 0.560 126 Y N 0.501 120.961 120.300 0.267 0.000 2.481 126 Y HA 0.280 4.830 4.550 -0.000 0.000 0.247 126 Y C 2.242 178.147 175.900 0.009 0.000 1.151 126 Y CA 0.462 58.690 58.100 0.214 0.000 1.238 126 Y CB 0.731 39.266 38.460 0.124 0.000 1.179 126 Y HN 0.370 nan 8.280 nan 0.000 0.524 127 D N 0.248 120.779 120.400 0.218 0.000 2.324 127 D HA 0.004 4.644 4.640 0.000 0.000 0.212 127 D C 0.759 177.112 176.300 0.088 0.000 0.984 127 D CA 0.314 54.387 54.000 0.122 0.000 0.885 127 D CB -0.012 40.894 40.800 0.175 0.000 0.996 127 D HN 0.232 nan 8.370 nan 0.000 0.505 158 A N 1.961 124.676 122.820 -0.175 0.000 2.015 158 A HA 0.143 4.463 4.320 0.000 0.000 0.219 158 A C 1.978 179.464 177.584 -0.162 0.000 1.163 158 A CA 1.955 53.867 52.037 -0.209 0.000 0.646 158 A CB -0.207 18.619 19.000 -0.291 0.000 0.806 158 A HN 0.530 nan 8.150 nan 0.000 0.448 159 G N -0.329 108.396 108.800 -0.126 0.000 2.433 159 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 159 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 159 G C 1.513 176.369 174.900 -0.073 0.000 1.186 159 G CA 1.183 46.230 45.100 -0.089 0.000 0.779 159 G HN 0.276 nan 8.290 nan 0.000 0.543 160 V N 0.760 120.632 119.914 -0.070 0.000 2.332 160 V HA -0.179 3.941 4.120 0.000 0.000 0.248 160 V C 2.740 178.797 176.094 -0.063 0.000 1.055 160 V CA 1.812 64.078 62.300 -0.057 0.000 1.038 160 V CB -0.497 31.294 31.823 -0.053 0.000 0.651 160 V HN 0.349 nan 8.190 nan 0.000 0.450 161 L N 0.735 121.905 121.223 -0.088 0.000 1.989 161 L HA -0.132 4.208 4.340 0.000 0.000 0.211 161 L C 2.502 179.320 176.870 -0.087 0.000 1.071 161 L CA 2.480 57.261 54.840 -0.099 0.000 0.749 161 L CB -1.015 40.958 42.059 -0.142 0.000 0.890 161 L HN 0.235 nan 8.230 nan 0.000 0.431 162 A N -0.853 121.910 122.820 -0.095 0.000 1.892 162 A HA -0.294 4.026 4.320 0.000 0.000 0.218 162 A C 2.165 179.728 177.584 -0.035 0.000 1.188 162 A CA 2.079 54.072 52.037 -0.073 0.000 0.631 162 A CB -0.791 18.161 19.000 -0.080 0.000 0.822 162 A HN 0.632 nan 8.150 nan 0.000 0.447 163 E N 0.008 120.189 120.200 -0.032 0.000 2.049 163 E HA -0.203 4.147 4.350 0.000 0.000 0.198 163 E C 2.445 179.046 176.600 0.001 0.000 1.007 163 E CA 1.906 58.298 56.400 -0.014 0.000 0.809 163 E CB -0.195 29.494 29.700 -0.017 0.000 0.749 163 E HN 0.834 nan 8.360 nan 0.000 0.450 164 S N 0.644 116.343 115.700 -0.003 0.000 2.387 164 S HA -0.060 4.410 4.470 0.000 0.000 0.226 164 S C 2.103 176.739 174.600 0.059 0.000 1.026 164 S CA 0.450 58.661 58.200 0.018 0.000 0.972 164 S CB -0.440 62.765 63.200 0.008 0.000 0.814 164 S HN 0.134 nan 8.310 nan 0.000 0.477 165 L N 1.233 122.487 121.223 0.051 0.000 2.042 165 L HA -0.085 4.255 4.340 0.000 0.000 0.210 165 L C 2.696 179.683 176.870 0.196 0.000 1.076 165 L CA 1.076 56.003 54.840 0.144 0.000 0.749 165 L CB -0.823 41.239 42.059 0.005 0.000 0.893 165 L HN 0.234 nan 8.230 nan 0.000 0.432 166 V N 0.054 120.021 119.914 0.089 0.000 2.295 166 V HA -0.292 3.828 4.120 0.000 0.000 0.246 166 V C 2.786 178.909 176.094 0.047 0.000 1.049 166 V CA 1.787 64.126 62.300 0.065 0.000 1.024 166 V CB -0.922 30.919 31.823 0.031 0.000 0.648 166 V HN 0.490 nan 8.190 nan 0.000 0.447 167 A N -0.324 122.519 122.820 0.039 0.000 1.948 167 A HA -0.270 4.050 4.320 0.000 0.000 0.220 167 A C 2.071 179.665 177.584 0.015 0.000 1.177 167 A CA 2.024 54.075 52.037 0.022 0.000 0.636 167 A CB -0.476 18.536 19.000 0.020 0.000 0.815 167 A HN 0.655 nan 8.150 nan 0.000 0.449 168 E N -1.811 118.415 120.200 0.043 0.000 2.502 168 E HA 0.264 4.614 4.350 0.000 0.000 0.194 168 E C 1.097 177.602 176.600 -0.158 0.000 1.062 168 E CA 0.279 56.672 56.400 -0.011 0.000 0.867 168 E CB -0.088 29.669 29.700 0.096 0.000 0.888 168 E HN 0.777 nan 8.360 nan 0.000 0.510 169 G N 0.850 109.595 108.800 -0.091 0.000 2.157 169 G HA2 -0.285 3.675 3.960 0.000 0.000 0.239 169 G HA3 -0.285 3.675 3.960 0.000 0.000 0.239 169 G C -0.252 174.558 174.900 -0.150 0.000 0.982 169 G CA -0.329 44.694 45.100 -0.129 0.000 0.650 169 G HN 0.235 nan 8.290 nan 0.000 0.527 170 Y N 0.417 120.733 120.300 0.026 0.000 2.544 170 Y HA 0.397 4.947 4.550 -0.000 0.000 0.330 170 Y C 1.730 177.666 175.900 0.059 0.000 1.136 170 Y CA 0.486 58.616 58.100 0.051 0.000 1.417 170 Y CB 1.017 39.495 38.460 0.029 0.000 1.229 170 Y HN 0.232 nan 8.280 nan 0.000 0.532 171 A N 3.053 126.029 122.820 0.261 0.000 2.119 171 A HA 0.424 4.744 4.320 0.000 0.000 0.216 171 A C 1.014 178.671 177.584 0.123 0.000 1.152 171 A CA 1.053 53.222 52.037 0.221 0.000 0.708 171 A CB -0.206 18.984 19.000 0.317 0.000 0.805 171 A HN 0.714 nan 8.150 nan 0.000 0.460 172 A N -0.566 122.285 122.820 0.051 0.000 2.572 172 A HA 0.744 5.064 4.320 0.000 0.000 0.295 172 A C -0.609 176.858 177.584 -0.196 0.000 1.072 172 A CA -0.356 51.532 52.037 -0.248 0.000 0.691 172 A CB 0.866 19.375 19.000 -0.818 0.000 1.291 172 A HN 0.765 nan 8.150 nan 0.000 0.404 173 M N 0.251 119.677 119.600 -0.290 0.000 2.484 173 M HA 0.759 5.239 4.480 0.000 0.000 0.289 173 M C -1.113 175.025 176.300 -0.270 0.000 1.206 173 M CA -0.629 54.540 55.300 -0.220 0.000 0.892 173 M CB 2.222 34.709 32.600 -0.189 0.000 1.712 173 M HN 0.549 nan 8.290 nan 0.000 0.462 174 K N 3.433 123.752 120.400 -0.135 0.000 2.345 174 K HA 0.834 5.154 4.320 0.000 0.000 0.255 174 K C -1.577 175.017 176.600 -0.011 0.000 0.934 174 K CA -0.675 55.581 56.287 -0.051 0.000 0.801 174 K CB 1.912 34.488 32.500 0.127 0.000 1.137 174 K HN 0.876 nan 8.250 nan 0.000 0.424 175 I N -0.120 120.420 120.570 -0.050 0.000 3.042 175 I HA 0.725 4.895 4.170 0.000 0.000 0.310 175 I C -1.552 174.613 176.117 0.080 0.000 1.117 175 I CA -1.087 60.043 61.300 -0.283 0.000 1.003 175 I CB 1.776 39.465 38.000 -0.517 0.000 1.228 175 I HN 0.845 nan 8.210 nan 0.000 0.443 176 W N 2.052 123.324 121.300 -0.046 0.000 1.713 176 W HA 0.565 5.226 4.660 0.001 0.000 0.303 176 W C -2.734 173.798 176.519 0.022 0.000 0.915 176 W CA -1.375 55.997 57.345 0.046 0.000 1.751 176 W CB -0.150 29.331 29.460 0.035 0.000 1.955 176 W HN 0.248 nan 8.180 nan 0.000 0.405 177 P HA 0.067 nan 4.420 nan 0.000 0.249 177 P C 0.661 177.828 177.300 -0.223 0.000 1.229 177 P CA 0.621 63.559 63.100 -0.270 0.000 0.788 177 P CB 0.014 31.437 31.700 -0.461 0.000 1.072 178 F N 0.409 120.525 119.950 0.277 0.000 2.664 178 F HA 0.032 4.559 4.527 -0.000 0.000 0.296 178 F C 1.818 177.838 175.800 0.367 0.000 1.125 178 F CA 0.272 58.526 58.000 0.424 0.000 1.444 178 F CB -0.631 38.680 39.000 0.518 0.000 1.114 178 F HN -0.173 nan 8.300 nan 0.000 0.576 179 D N 0.823 121.470 120.400 0.411 0.000 2.133 179 D HA -0.217 4.423 4.640 0.000 0.000 0.192 179 D C 1.693 178.029 176.300 0.060 0.000 1.001 179 D CA 1.715 55.873 54.000 0.263 0.000 0.844 179 D CB -0.451 40.532 40.800 0.306 0.000 0.944 179 D HN 0.189 nan 8.370 nan 0.000 0.447 180 D N -0.476 119.861 120.400 -0.106 0.000 2.149 180 D HA -0.129 4.511 4.640 0.000 0.000 0.198 180 D C 2.020 178.272 176.300 -0.081 0.000 0.990 180 D CA 0.517 54.409 54.000 -0.179 0.000 0.839 180 D CB -0.490 40.131 40.800 -0.299 0.000 0.948 180 D HN 0.347 nan 8.370 nan 0.000 0.460 181 F N 1.158 121.257 119.950 0.247 0.000 2.269 181 F HA -0.110 4.417 4.527 0.000 0.000 0.301 181 F C 2.484 178.422 175.800 0.230 0.000 1.082 181 F CA 0.530 58.717 58.000 0.313 0.000 1.360 181 F CB -0.251 39.039 39.000 0.483 0.000 1.041 181 F HN -0.070 nan 8.300 nan 0.000 0.512 182 A N 0.106 122.957 122.820 0.051 0.000 2.067 182 A HA -0.177 4.143 4.320 0.000 0.000 0.219 182 A C 2.257 179.705 177.584 -0.227 0.000 1.158 182 A CA 1.626 53.326 52.037 -0.561 0.000 0.661 182 A CB -0.920 17.408 19.000 -1.121 0.000 0.801 182 A HN 0.400 nan 8.150 nan 0.000 0.452 183 S N -0.251 115.400 115.700 -0.082 0.000 2.481 183 S HA -0.017 4.453 4.470 0.000 0.000 0.231 183 S C 1.703 176.320 174.600 0.029 0.000 0.996 183 S CA 1.010 59.187 58.200 -0.037 0.000 0.942 183 S CB -0.667 62.520 63.200 -0.022 0.000 0.768 183 S HN 0.505 nan 8.310 nan 0.000 0.520 184 I N 0.919 121.548 120.570 0.098 0.000 2.193 184 I HA 0.053 4.223 4.170 0.000 0.000 0.240 184 I C 1.280 177.469 176.117 0.120 0.000 1.084 184 I CA 1.094 62.474 61.300 0.133 0.000 1.365 184 I CB -0.178 37.945 38.000 0.205 0.000 1.064 184 I HN 0.410 nan 8.210 nan 0.000 0.410 185 T N -0.522 114.107 114.554 0.126 0.000 3.486 185 T HA 0.233 4.583 4.350 0.000 0.000 0.375 185 T C -2.511 172.217 174.700 0.046 0.000 1.459 185 T CA -1.016 61.151 62.100 0.112 0.000 1.151 185 T CB 1.674 70.672 68.868 0.216 0.000 1.336 185 T HN -0.219 nan 8.240 nan 0.000 0.477 186 P HA 0.194 nan 4.420 nan 0.000 0.249 186 P C 0.667 177.884 177.300 -0.138 0.000 1.229 186 P CA 0.479 63.333 63.100 -0.411 0.000 0.788 186 P CB 0.015 31.348 31.700 -0.611 0.000 1.072 187 H N -2.374 116.880 119.070 0.307 0.000 2.652 187 H HA 0.258 4.814 4.556 0.000 0.000 0.274 187 H C -0.118 175.476 175.328 0.443 0.000 1.021 187 H CA 0.106 56.349 56.048 0.325 0.000 1.187 187 H CB 0.378 30.270 29.762 0.217 0.000 1.505 187 H HN 0.265 nan 8.280 nan 0.000 0.530 188 H N -0.104 119.198 119.070 0.387 0.000 3.079 188 H HA 0.435 4.991 4.556 0.000 0.000 0.356 188 H C -1.804 173.645 175.328 0.202 0.000 1.221 188 H CA -0.642 55.584 56.048 0.296 0.000 1.185 188 H CB 1.544 31.490 29.762 0.307 0.000 1.882 188 H HN 0.073 nan 8.280 nan 0.000 0.543 189 I N 4.094 124.261 120.570 -0.673 0.000 2.499 189 I HA 0.363 4.533 4.170 0.000 0.000 0.288 189 I C -0.365 175.294 176.117 -0.763 0.000 1.048 189 I CA -0.496 60.455 61.300 -0.582 0.000 1.062 189 I CB 1.346 38.988 38.000 -0.596 0.000 1.238 189 I HN 0.851 nan 8.210 nan 0.000 0.426 190 S N 6.367 121.786 115.700 -0.468 0.000 2.576 190 S HA 0.166 4.636 4.470 0.000 0.000 0.272 190 S C 1.170 175.648 174.600 -0.204 0.000 1.352 190 S CA -0.528 57.533 58.200 -0.231 0.000 1.021 190 S CB 1.083 64.243 63.200 -0.067 0.000 0.887 190 S HN 0.696 nan 8.310 nan 0.000 0.542 191 L N 0.955 122.123 121.223 -0.093 0.000 2.131 191 L HA -0.110 4.230 4.340 0.000 0.000 0.210 191 L C 2.861 179.679 176.870 -0.086 0.000 1.092 191 L CA 1.510 56.306 54.840 -0.074 0.000 0.759 191 L CB -1.211 40.836 42.059 -0.021 0.000 0.903 191 L HN 0.806 nan 8.230 nan 0.000 0.435 192 T N -1.093 113.407 114.554 -0.090 0.000 2.770 192 T HA -0.144 4.206 4.350 0.000 0.000 0.263 192 T C 1.447 176.042 174.700 -0.175 0.000 1.039 192 T CA 1.363 63.410 62.100 -0.088 0.000 1.142 192 T CB -0.179 68.657 68.868 -0.054 0.000 0.868 192 T HN 0.289 nan 8.240 nan 0.000 0.435 193 D N 1.024 121.224 120.400 -0.333 0.000 2.117 193 D HA -0.045 4.596 4.640 0.000 0.000 0.197 193 D C 2.021 177.966 176.300 -0.591 0.000 0.987 193 D CA 0.497 54.019 54.000 -0.797 0.000 0.829 193 D CB -0.532 39.573 40.800 -1.159 0.000 0.961 193 D HN 0.162 nan 8.370 nan 0.000 0.460 194 L N 1.315 122.360 121.223 -0.296 0.000 1.971 194 L HA -0.253 4.087 4.340 0.000 0.000 0.215 194 L C 2.464 179.371 176.870 0.062 0.000 1.072 194 L CA 3.094 57.903 54.840 -0.052 0.000 0.758 194 L CB -0.948 41.041 42.059 -0.116 0.000 0.889 194 L HN 0.027 nan 8.230 nan 0.000 0.433 195 K N -0.916 119.483 120.400 -0.001 0.000 2.074 195 K HA -0.244 4.076 4.320 0.000 0.000 0.209 195 K C 1.883 178.507 176.600 0.041 0.000 1.048 195 K CA 2.135 58.442 56.287 0.033 0.000 0.926 195 K CB -1.455 31.054 32.500 0.015 0.000 0.713 195 K HN 0.648 nan 8.250 nan 0.000 0.444 196 D N -0.455 119.958 120.400 0.022 0.000 2.123 196 D HA -0.040 4.600 4.640 0.000 0.000 0.200 196 D C 2.242 178.583 176.300 0.069 0.000 0.976 196 D CA 1.408 55.447 54.000 0.066 0.000 0.831 196 D CB -0.575 40.309 40.800 0.141 0.000 0.974 196 D HN 0.511 nan 8.370 nan 0.000 0.469 197 G N 0.640 109.504 108.800 0.107 0.000 2.448 197 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 197 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 197 G C 1.674 176.382 174.900 -0.320 0.000 1.127 197 G CA 0.210 45.145 45.100 -0.276 0.000 0.766 197 G HN 0.256 nan 8.290 nan 0.000 0.552 198 L N -0.058 121.192 121.223 0.044 0.000 2.418 198 L HA 0.108 4.448 4.340 0.000 0.000 0.218 198 L C 2.619 179.485 176.870 -0.007 0.000 1.125 198 L CA 0.110 55.033 54.840 0.137 0.000 0.835 198 L CB -0.123 42.009 42.059 0.122 0.000 0.953 198 L HN 0.046 nan 8.230 nan 0.000 0.454 199 E N 0.743 120.916 120.200 -0.045 0.000 2.086 199 E HA -0.217 4.133 4.350 0.000 0.000 0.200 199 E C -0.311 176.192 176.600 -0.162 0.000 1.012 199 E CA 1.725 58.076 56.400 -0.081 0.000 0.812 199 E CB -1.400 28.263 29.700 -0.062 0.000 0.743 199 E HN 0.376 nan 8.360 nan 0.000 0.453 200 P HA -0.115 nan 4.420 nan 0.000 0.219 200 P C 1.202 178.223 177.300 -0.464 0.000 1.146 200 P CA 1.034 63.897 63.100 -0.396 0.000 0.808 200 P CB -0.215 31.143 31.700 -0.569 0.000 0.779 201 F N -0.563 119.167 119.950 -0.366 0.000 2.163 201 F HA -0.011 4.516 4.527 -0.000 0.000 0.297 201 F C 2.714 178.280 175.800 -0.390 0.000 1.094 201 F CA 1.084 58.809 58.000 -0.458 0.000 1.290 201 F CB -0.743 37.782 39.000 -0.791 0.000 1.017 201 F HN -0.237 nan 8.300 nan 0.000 0.483 202 R N 0.950 121.313 120.500 -0.228 0.000 2.083 202 R HA -0.181 4.159 4.340 0.000 0.000 0.237 202 R C 2.149 178.455 176.300 0.010 0.000 1.137 202 R CA 1.695 57.806 56.100 0.017 0.000 0.951 202 R CB -0.172 30.160 30.300 0.054 0.000 0.851 202 R HN 0.223 nan 8.270 nan 0.000 0.434 203 K N 0.060 120.423 120.400 -0.062 0.000 2.032 203 K HA -0.146 4.174 4.320 0.000 0.000 0.209 203 K C 2.132 178.697 176.600 -0.059 0.000 1.048 203 K CA 1.679 57.928 56.287 -0.064 0.000 0.927 203 K CB -0.200 32.238 32.500 -0.103 0.000 0.712 203 K HN 0.222 nan 8.250 nan 0.000 0.441 204 I N 0.875 121.391 120.570 -0.090 0.000 2.179 204 I HA -0.286 3.884 4.170 0.000 0.000 0.242 204 I C 2.469 178.579 176.117 -0.012 0.000 1.088 204 I CA 1.074 62.329 61.300 -0.075 0.000 1.357 204 I CB -0.175 37.756 38.000 -0.116 0.000 1.051 204 I HN 0.104 nan 8.210 nan 0.000 0.409 205 R N 0.910 121.434 120.500 0.039 0.000 2.073 205 R HA -0.074 4.266 4.340 0.000 0.000 0.234 205 R C 2.337 178.666 176.300 0.048 0.000 1.134 205 R CA 1.642 57.788 56.100 0.076 0.000 0.952 205 R CB -1.139 29.261 30.300 0.165 0.000 0.850 205 R HN 0.390 nan 8.270 nan 0.000 0.433 206 A N 0.832 123.677 122.820 0.042 0.000 1.972 206 A HA -0.023 4.297 4.320 0.000 0.000 0.219 206 A C 2.289 179.879 177.584 0.009 0.000 1.169 206 A CA 1.759 53.812 52.037 0.027 0.000 0.635 206 A CB -0.385 18.629 19.000 0.024 0.000 0.810 206 A HN 0.352 nan 8.150 nan 0.000 0.446 207 A N -0.671 122.147 122.820 -0.003 0.000 1.903 207 A HA 0.208 4.528 4.320 0.000 0.000 0.213 207 A C 1.850 179.430 177.584 -0.006 0.000 1.185 207 A CA 1.862 53.893 52.037 -0.011 0.000 0.628 207 A CB -0.422 18.562 19.000 -0.027 0.000 0.830 207 A HN 1.206 nan 8.150 nan 0.000 0.446 208 V N -4.863 115.049 119.914 -0.003 0.000 3.382 208 V HA 0.557 4.677 4.120 0.000 0.000 0.296 208 V C 1.259 177.359 176.094 0.010 0.000 1.529 208 V CA 0.485 62.786 62.300 0.001 0.000 1.048 208 V CB -0.873 30.947 31.823 -0.005 0.000 0.878 208 V HN 1.416 nan 8.190 nan 0.000 0.442 209 G N 1.975 110.786 108.800 0.018 0.000 2.660 209 G HA2 -0.368 3.592 3.960 0.000 0.000 0.321 209 G HA3 -0.368 3.592 3.960 0.000 0.000 0.321 209 G C 0.634 175.550 174.900 0.026 0.000 1.246 209 G CA 1.083 46.198 45.100 0.025 0.000 1.000 209 G HN 0.554 nan 8.290 nan 0.000 0.550 210 Q N 0.671 120.485 119.800 0.023 0.000 2.320 210 Q HA 0.184 4.524 4.340 0.000 0.000 0.201 210 Q C 2.491 178.503 176.000 0.020 0.000 0.910 210 Q CA 0.221 56.037 55.803 0.023 0.000 0.946 210 Q CB 0.381 29.133 28.738 0.023 0.000 1.062 210 Q HN 0.678 nan 8.270 nan 0.000 0.503 211 R N -0.155 120.355 120.500 0.017 0.000 2.280 211 R HA 0.166 4.506 4.340 0.000 0.000 0.207 211 R C 0.718 177.030 176.300 0.021 0.000 1.043 211 R CA 0.475 56.586 56.100 0.019 0.000 1.006 211 R CB 0.456 30.765 30.300 0.016 0.000 0.885 211 R HN 0.135 nan 8.270 nan 0.000 0.467 212 I N 0.390 120.966 120.570 0.009 0.000 2.769 212 I HA 0.157 4.327 4.170 0.000 0.000 0.298 212 I C -0.789 175.308 176.117 -0.032 0.000 1.128 212 I CA -0.912 60.386 61.300 -0.003 0.000 1.031 212 I CB 2.242 40.233 38.000 -0.015 0.000 1.235 212 I HN -0.117 nan 8.210 nan 0.000 0.423 213 E N 6.279 126.435 120.200 -0.072 0.000 2.366 213 E HA 0.412 4.762 4.350 0.000 0.000 0.266 213 E C -0.944 175.524 176.600 -0.219 0.000 1.051 213 E CA -0.172 56.139 56.400 -0.148 0.000 0.884 213 E CB 1.657 31.220 29.700 -0.229 0.000 1.006 213 E HN 0.384 nan 8.360 nan 0.000 0.417 214 I N 2.418 122.872 120.570 -0.194 0.000 2.433 214 I HA 0.325 4.495 4.170 0.000 0.000 0.292 214 I C -0.045 175.901 176.117 -0.284 0.000 1.001 214 I CA -0.606 60.587 61.300 -0.179 0.000 1.119 214 I CB 1.132 39.149 38.000 0.028 0.000 1.289 214 I HN 0.195 nan 8.210 nan 0.000 0.438 215 M N 5.946 125.323 119.600 -0.371 0.000 2.181 215 M HA 0.351 4.831 4.480 0.000 0.000 0.323 215 M C -0.840 175.428 176.300 -0.054 0.000 1.004 215 M CA -0.356 54.642 55.300 -0.503 0.000 0.941 215 M CB 2.013 33.956 32.600 -1.094 0.000 1.579 215 M HN 0.563 nan 8.290 nan 0.000 0.427 216 C N 3.595 122.977 119.300 0.137 0.000 2.281 216 C HA 0.425 4.885 4.460 0.000 0.000 0.336 216 C C 0.223 175.397 174.990 0.306 0.000 1.217 216 C CA -0.281 58.941 59.018 0.340 0.000 1.730 216 C CB -0.550 27.403 27.740 0.356 0.000 2.338 216 C HN 0.886 nan 8.230 nan 0.000 0.521 217 E N 3.955 124.338 120.200 0.304 0.000 2.229 217 E HA 0.332 4.682 4.350 0.000 0.000 0.283 217 E C 0.101 176.805 176.600 0.173 0.000 1.030 217 E CA -0.017 56.484 56.400 0.170 0.000 0.836 217 E CB 0.611 30.334 29.700 0.039 0.000 1.068 217 E HN 0.778 nan 8.360 nan 0.000 0.401 218 L N 3.385 124.692 121.223 0.140 0.000 2.731 218 L HA 0.232 4.572 4.340 0.000 0.000 0.240 218 L C 0.065 177.081 176.870 0.243 0.000 1.120 218 L CA -0.177 54.833 54.840 0.283 0.000 0.913 218 L CB -0.234 42.033 42.059 0.346 0.000 1.213 218 L HN 0.855 nan 8.230 nan 0.000 0.515 219 H N -0.207 118.938 119.070 0.126 0.000 2.820 219 H HA -0.203 4.353 4.556 0.000 0.000 0.295 219 H C 0.628 175.952 175.328 -0.005 0.000 1.187 219 H CA 0.155 56.218 56.048 0.024 0.000 1.144 219 H CB -1.298 28.447 29.762 -0.028 0.000 1.354 219 H HN 0.399 nan 8.280 nan 0.000 0.395 220 S N -1.699 114.075 115.700 0.123 0.000 3.587 220 S HA -0.256 4.214 4.470 0.000 0.000 0.337 220 S C 1.254 175.845 174.600 -0.016 0.000 1.119 220 S CA 0.942 59.173 58.200 0.051 0.000 0.976 220 S CB -1.322 61.883 63.200 0.008 0.000 0.922 220 S HN 0.560 nan 8.310 nan 0.000 0.503 221 L N -1.873 119.309 121.223 -0.068 0.000 2.477 221 L HA 0.225 4.565 4.340 0.000 0.000 0.220 221 L C 0.842 177.413 176.870 -0.497 0.000 1.106 221 L CA 0.619 55.240 54.840 -0.365 0.000 0.851 221 L CB 0.154 41.861 42.059 -0.588 0.000 0.994 221 L HN 0.445 nan 8.230 nan 0.000 0.462 222 W N -0.592 120.693 121.300 -0.026 0.000 2.627 222 W HA 0.579 5.240 4.660 0.001 0.000 0.339 222 W C 0.738 177.236 176.519 -0.036 0.000 1.058 222 W CA -0.822 56.489 57.345 -0.057 0.000 1.223 222 W CB 1.034 30.463 29.460 -0.052 0.000 1.389 222 W HN -0.201 nan 8.180 nan 0.000 0.541 223 G N -0.134 108.833 108.800 0.279 0.000 2.621 223 G HA2 0.293 4.253 3.960 0.000 0.000 0.271 223 G HA3 0.293 4.253 3.960 0.000 0.000 0.271 223 G C 0.966 176.004 174.900 0.230 0.000 1.236 223 G CA 0.126 45.404 45.100 0.297 0.000 0.958 223 G HN 0.567 nan 8.290 nan 0.000 0.512 224 T N -2.440 112.232 114.554 0.196 0.000 2.788 224 T HA -0.237 4.113 4.350 0.000 0.000 0.268 224 T C 1.977 176.746 174.700 0.115 0.000 1.044 224 T CA 2.033 64.210 62.100 0.128 0.000 1.139 224 T CB -0.462 68.470 68.868 0.107 0.000 0.867 224 T HN 0.709 nan 8.240 nan 0.000 0.454 225 H N 2.098 121.219 119.070 0.084 0.000 2.333 225 H HA 0.363 4.919 4.556 -0.000 0.000 0.302 225 H C 2.352 177.674 175.328 -0.010 0.000 1.075 225 H CA 1.439 57.517 56.048 0.050 0.000 1.348 225 H CB -0.828 28.987 29.762 0.088 0.000 1.393 225 H HN 0.386 nan 8.280 nan 0.000 0.509 226 A N 1.122 123.668 122.820 -0.456 0.000 1.933 226 A HA -0.003 4.317 4.320 0.000 0.000 0.218 226 A C 2.610 179.842 177.584 -0.588 0.000 1.175 226 A CA 1.695 53.343 52.037 -0.649 0.000 0.628 226 A CB -1.307 17.475 19.000 -0.362 0.000 0.814 226 A HN 0.676 nan 8.150 nan 0.000 0.444 227 A N -0.172 122.472 122.820 -0.293 0.000 1.897 227 A HA 0.238 4.558 4.320 0.000 0.000 0.215 227 A C 2.500 179.940 177.584 -0.240 0.000 1.181 227 A CA 1.823 53.703 52.037 -0.261 0.000 0.620 227 A CB -0.994 17.976 19.000 -0.051 0.000 0.821 227 A HN 1.012 nan 8.150 nan 0.000 0.443 228 A N 0.002 122.727 122.820 -0.159 0.000 1.908 228 A HA -0.202 4.118 4.320 0.000 0.000 0.218 228 A C 2.251 179.736 177.584 -0.164 0.000 1.181 228 A CA 1.907 53.876 52.037 -0.113 0.000 0.627 228 A CB -0.514 18.467 19.000 -0.033 0.000 0.818 228 A HN 0.583 nan 8.150 nan 0.000 0.445 229 R N -0.293 120.062 120.500 -0.242 0.000 2.081 229 R HA -0.071 4.269 4.340 0.000 0.000 0.235 229 R C 1.917 178.022 176.300 -0.326 0.000 1.131 229 R CA 1.762 57.706 56.100 -0.260 0.000 0.960 229 R CB -0.403 29.688 30.300 -0.349 0.000 0.856 229 R HN 0.535 nan 8.270 nan 0.000 0.436 230 I N 0.157 120.437 120.570 -0.483 0.000 2.163 230 I HA -0.346 3.824 4.170 0.000 0.000 0.240 230 I C 2.521 178.415 176.117 -0.371 0.000 1.081 230 I CA 1.096 62.043 61.300 -0.588 0.000 1.353 230 I CB -0.364 37.058 38.000 -0.963 0.000 1.054 230 I HN 0.320 nan 8.210 nan 0.000 0.407 231 C N 0.871 120.005 119.300 -0.277 0.000 2.398 231 C HA -0.217 4.243 4.460 0.000 0.000 0.276 231 C C 2.576 177.493 174.990 -0.122 0.000 1.222 231 C CA 1.637 60.558 59.018 -0.161 0.000 1.746 231 C CB -1.773 25.905 27.740 -0.104 0.000 2.039 231 C HN 0.553 nan 8.230 nan 0.000 0.470 232 N N 0.798 119.428 118.700 -0.117 0.000 2.084 232 N HA -0.112 4.628 4.740 0.000 0.000 0.190 232 N C 1.846 177.305 175.510 -0.084 0.000 1.030 232 N CA 1.335 54.334 53.050 -0.085 0.000 0.849 232 N CB -0.257 38.188 38.487 -0.071 0.000 1.012 232 N HN 0.535 nan 8.380 nan 0.000 0.423 233 A N 0.828 123.587 122.820 -0.101 0.000 2.019 233 A HA -0.053 4.267 4.320 0.000 0.000 0.219 233 A C 1.938 179.524 177.584 0.003 0.000 1.164 233 A CA 0.969 52.975 52.037 -0.051 0.000 0.644 233 A CB -0.507 18.461 19.000 -0.053 0.000 0.805 233 A HN 0.221 nan 8.150 nan 0.000 0.449 234 L N -0.974 120.216 121.223 -0.056 0.000 2.552 234 L HA -0.019 4.321 4.340 0.000 0.000 0.227 234 L C 2.811 179.669 176.870 -0.020 0.000 1.146 234 L CA 0.372 55.196 54.840 -0.027 0.000 0.858 234 L CB -0.418 41.520 42.059 -0.201 0.000 0.969 234 L HN 0.419 nan 8.230 nan 0.000 0.451 235 A N 0.386 123.165 122.820 -0.068 0.000 1.927 235 A HA -0.272 4.048 4.320 0.000 0.000 0.220 235 A C 1.831 179.331 177.584 -0.140 0.000 1.185 235 A CA 2.223 54.211 52.037 -0.082 0.000 0.639 235 A CB -0.421 18.532 19.000 -0.077 0.000 0.820 235 A HN 0.356 nan 8.150 nan 0.000 0.451 236 D N -2.089 118.137 120.400 -0.291 0.000 2.363 236 D HA -0.000 4.640 4.640 0.000 0.000 0.220 236 D C 0.625 176.586 176.300 -0.565 0.000 0.994 236 D CA 0.704 54.432 54.000 -0.454 0.000 0.890 236 D CB -0.142 40.309 40.800 -0.582 0.000 0.906 236 D HN 0.676 nan 8.370 nan 0.000 0.530 237 Y N -0.265 120.011 120.300 -0.041 0.000 2.458 237 Y HA 0.290 4.840 4.550 -0.000 0.000 0.256 237 Y C 1.715 177.612 175.900 -0.005 0.000 1.159 237 Y CA -0.198 57.896 58.100 -0.010 0.000 1.261 237 Y CB 0.179 38.636 38.460 -0.005 0.000 1.119 237 Y HN -0.099 nan 8.280 nan 0.000 0.524 238 G N 1.666 110.495 108.800 0.048 0.000 2.366 238 G HA2 -0.257 3.703 3.960 0.000 0.000 0.299 238 G HA3 -0.257 3.703 3.960 0.000 0.000 0.299 238 G C 0.172 175.101 174.900 0.048 0.000 1.020 238 G CA 0.231 45.354 45.100 0.038 0.000 1.026 238 G HN 0.443 nan 8.290 nan 0.000 0.512 239 V N -1.880 118.060 119.914 0.044 0.000 2.740 239 V HA 0.488 4.608 4.120 0.000 0.000 0.303 239 V C 1.806 177.891 176.094 -0.014 0.000 1.054 239 V CA 0.188 62.495 62.300 0.011 0.000 1.106 239 V CB 1.357 33.180 31.823 -0.001 0.000 0.957 239 V HN 0.637 nan 8.190 nan 0.000 0.486 240 L N 4.446 125.590 121.223 -0.131 0.000 2.056 240 L HA 0.266 4.606 4.340 0.000 0.000 0.207 240 L C 0.479 177.330 176.870 -0.032 0.000 1.078 240 L CA 1.604 56.352 54.840 -0.152 0.000 0.749 240 L CB -0.333 41.465 42.059 -0.435 0.000 0.901 240 L HN 1.051 nan 8.230 nan 0.000 0.433 241 W N -2.842 118.347 121.300 -0.184 0.000 3.248 241 W HA 0.594 5.255 4.660 0.000 0.000 0.311 241 W C -2.013 174.460 176.519 -0.077 0.000 1.258 241 W CA -1.863 55.389 57.345 -0.156 0.000 1.191 241 W CB 0.100 29.292 29.460 -0.446 0.000 1.389 241 W HN -0.331 nan 8.180 nan 0.000 0.561 242 V N 2.623 122.751 119.914 0.356 0.000 2.347 242 V HA 0.335 4.455 4.120 0.000 0.000 0.280 242 V C -0.247 175.991 176.094 0.240 0.000 1.021 242 V CA -0.666 61.788 62.300 0.257 0.000 0.847 242 V CB 1.039 32.932 31.823 0.117 0.000 0.990 242 V HN 0.632 nan 8.190 nan 0.000 0.444 243 E N 3.320 123.682 120.200 0.270 0.000 2.174 243 E HA 0.288 4.638 4.350 0.000 0.000 0.282 243 E C -0.745 175.904 176.600 0.081 0.000 0.992 243 E CA -0.530 55.943 56.400 0.122 0.000 0.803 243 E CB 0.671 30.490 29.700 0.198 0.000 1.090 243 E HN 0.740 nan 8.360 nan 0.000 0.396 244 D N 4.633 125.050 120.400 0.028 0.000 2.803 244 D HA -0.153 4.487 4.640 0.000 0.000 0.233 244 D C -1.879 174.474 176.300 0.087 0.000 1.182 244 D CA 0.359 54.382 54.000 0.038 0.000 0.726 244 D CB -0.425 40.399 40.800 0.040 0.000 0.987 244 D HN 0.461 nan 8.370 nan 0.000 0.412 245 P HA -0.100 nan 4.420 nan 0.000 0.221 245 P C 0.674 178.067 177.300 0.156 0.000 1.150 245 P CA 0.630 63.803 63.100 0.121 0.000 0.800 245 P CB 0.565 32.300 31.700 0.058 0.000 0.787 246 I N 0.153 120.780 120.570 0.096 0.000 2.404 246 I HA 0.319 4.489 4.170 0.000 0.000 0.293 246 I C 0.353 176.502 176.117 0.054 0.000 0.992 246 I CA -1.619 59.734 61.300 0.087 0.000 1.149 246 I CB 1.421 39.453 38.000 0.053 0.000 1.315 246 I HN -0.158 nan 8.210 nan 0.000 0.446 247 A N 7.851 130.702 122.820 0.051 0.000 2.437 247 A HA 0.389 4.709 4.320 0.000 0.000 0.303 247 A C 0.266 177.859 177.584 0.014 0.000 1.324 247 A CA -0.270 51.770 52.037 0.005 0.000 0.983 247 A CB -0.124 18.858 19.000 -0.031 0.000 1.142 247 A HN 0.620 nan 8.150 nan 0.000 0.541 248 K N 2.048 122.443 120.400 -0.008 0.000 2.316 248 K HA 0.466 4.786 4.320 0.000 0.000 0.234 248 K C 0.491 177.071 176.600 -0.033 0.000 1.054 248 K CA -0.990 55.280 56.287 -0.029 0.000 0.879 248 K CB 0.850 33.318 32.500 -0.053 0.000 1.252 248 K HN 0.574 nan 8.250 nan 0.000 0.471 249 M N 1.858 121.426 119.600 -0.053 0.000 2.618 249 M HA -0.058 4.422 4.480 0.000 0.000 0.240 249 M C 0.692 176.933 176.300 -0.097 0.000 1.123 249 M CA 0.862 56.120 55.300 -0.071 0.000 1.060 249 M CB -0.949 31.600 32.600 -0.085 0.000 1.535 249 M HN 0.508 nan 8.290 nan 0.000 0.507 250 D N -0.921 119.428 120.400 -0.085 0.000 2.347 250 D HA -0.109 4.531 4.640 0.000 0.000 0.215 250 D C 0.659 176.925 176.300 -0.055 0.000 0.976 250 D CA 0.366 54.318 54.000 -0.080 0.000 0.884 250 D CB -0.677 40.080 40.800 -0.073 0.000 0.915 250 D HN 0.109 nan 8.370 nan 0.000 0.526 251 N N 0.907 119.582 118.700 -0.041 0.000 2.895 251 N HA 0.104 4.844 4.740 0.000 0.000 0.277 251 N C 0.948 176.442 175.510 -0.027 0.000 1.185 251 N CA -0.141 52.895 53.050 -0.024 0.000 1.106 251 N CB -0.192 38.292 38.487 -0.004 0.000 1.422 251 N HN 0.205 nan 8.380 nan 0.000 0.521 252 I N 2.429 122.978 120.570 -0.036 0.000 2.252 252 I HA -0.133 4.037 4.170 0.000 0.000 0.245 252 I C -0.705 175.397 176.117 -0.026 0.000 1.102 252 I CA 0.795 62.070 61.300 -0.041 0.000 1.385 252 I CB -0.738 37.231 38.000 -0.052 0.000 1.064 252 I HN 0.317 nan 8.210 nan 0.000 0.414 253 P HA -0.171 nan 4.420 nan 0.000 0.216 253 P C 1.475 178.774 177.300 -0.002 0.000 1.150 253 P CA 1.724 64.819 63.100 -0.008 0.000 0.837 253 P CB -0.014 31.684 31.700 -0.004 0.000 0.786 254 A N -0.632 122.190 122.820 0.003 0.000 1.902 254 A HA -0.155 4.165 4.320 0.000 0.000 0.217 254 A C 2.306 179.897 177.584 0.011 0.000 1.181 254 A CA 1.865 53.911 52.037 0.015 0.000 0.623 254 A CB -1.688 17.328 19.000 0.027 0.000 0.818 254 A HN 0.029 nan 8.150 nan 0.000 0.443 255 V N -0.126 119.788 119.914 0.000 0.000 2.307 255 V HA -0.217 3.903 4.120 0.000 0.000 0.245 255 V C 3.052 179.142 176.094 -0.007 0.000 1.045 255 V CA 1.845 64.143 62.300 -0.004 0.000 1.024 255 V CB -1.338 30.474 31.823 -0.020 0.000 0.651 255 V HN 0.604 nan 8.190 nan 0.000 0.449 256 A N 0.308 123.121 122.820 -0.013 0.000 1.940 256 A HA -0.332 3.988 4.320 0.000 0.000 0.219 256 A C 2.041 179.622 177.584 -0.004 0.000 1.176 256 A CA 2.391 54.421 52.037 -0.012 0.000 0.631 256 A CB -0.709 18.281 19.000 -0.016 0.000 0.814 256 A HN 0.651 nan 8.150 nan 0.000 0.446 257 D N -0.946 119.454 120.400 0.001 0.000 2.123 257 D HA -0.118 4.522 4.640 0.000 0.000 0.200 257 D C 1.779 178.083 176.300 0.006 0.000 0.976 257 D CA 1.112 55.114 54.000 0.005 0.000 0.831 257 D CB -0.173 40.633 40.800 0.009 0.000 0.974 257 D HN 0.228 nan 8.370 nan 0.000 0.469 258 L N 1.027 122.254 121.223 0.007 0.000 1.990 258 L HA -0.135 4.205 4.340 0.000 0.000 0.213 258 L C 2.334 179.205 176.870 0.002 0.000 1.072 258 L CA 1.920 56.763 54.840 0.005 0.000 0.755 258 L CB -0.740 41.322 42.059 0.006 0.000 0.889 258 L HN -0.003 nan 8.230 nan 0.000 0.432 259 R N -0.852 119.651 120.500 0.004 0.000 2.092 259 R HA -0.182 4.158 4.340 0.000 0.000 0.231 259 R C 2.573 178.876 176.300 0.005 0.000 1.119 259 R CA 1.495 57.600 56.100 0.008 0.000 0.970 259 R CB -0.243 30.062 30.300 0.007 0.000 0.864 259 R HN 0.417 nan 8.270 nan 0.000 0.440 260 R N -0.039 120.462 120.500 0.002 0.000 2.062 260 R HA -0.115 4.225 4.340 0.000 0.000 0.231 260 R C 2.187 178.487 176.300 0.001 0.000 1.136 260 R CA 1.628 57.729 56.100 0.001 0.000 0.948 260 R CB -0.015 30.285 30.300 0.000 0.000 0.845 260 R HN 0.237 nan 8.270 nan 0.000 0.430 261 Q N -0.481 119.319 119.800 0.001 0.000 2.119 261 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 261 Q C 2.036 178.034 176.000 -0.004 0.000 0.972 261 Q CA 2.172 57.975 55.803 -0.000 0.000 0.847 261 Q CB -0.010 28.729 28.738 0.003 0.000 0.903 261 Q HN 0.584 nan 8.270 nan 0.000 0.433 262 T N -3.745 110.805 114.554 -0.006 0.000 3.015 262 T HA 0.175 4.525 4.350 0.000 0.000 0.250 262 T C 0.661 175.358 174.700 -0.005 0.000 1.057 262 T CA 0.134 62.227 62.100 -0.012 0.000 1.066 262 T CB 0.280 69.135 68.868 -0.022 0.000 0.959 262 T HN 0.225 nan 8.240 nan 0.000 0.488 263 R N 0.511 121.012 120.500 0.003 0.000 3.875 263 R HA -0.105 4.235 4.340 0.000 0.000 0.321 263 R C 0.335 176.650 176.300 0.024 0.000 1.196 263 R CA 0.396 56.503 56.100 0.011 0.000 0.868 263 R CB -2.532 27.773 30.300 0.007 0.000 1.333 263 R HN 0.731 nan 8.270 nan 0.000 0.522 264 A N 1.513 124.348 122.820 0.025 0.000 2.386 264 A HA 0.474 4.794 4.320 0.000 0.000 0.248 264 A C -1.898 175.740 177.584 0.089 0.000 1.082 264 A CA -1.026 51.037 52.037 0.044 0.000 0.789 264 A CB 0.097 19.110 19.000 0.022 0.000 1.025 264 A HN 0.038 nan 8.150 nan 0.000 0.490 265 P HA 0.263 nan 4.420 nan 0.000 0.281 265 P C -0.919 176.553 177.300 0.286 0.000 1.286 265 P CA 0.204 63.463 63.100 0.265 0.000 0.772 265 P CB 0.539 32.475 31.700 0.393 0.000 0.862 266 I N 3.814 124.527 120.570 0.238 0.000 2.404 266 I HA 0.227 4.397 4.170 0.000 0.000 0.293 266 I C 0.519 176.719 176.117 0.139 0.000 0.992 266 I CA -0.849 60.543 61.300 0.153 0.000 1.149 266 I CB 1.513 39.554 38.000 0.068 0.000 1.315 266 I HN 0.382 nan 8.210 nan 0.000 0.446 267 C N 5.578 124.851 119.300 -0.045 0.000 2.351 267 C HA 0.912 5.372 4.460 0.000 0.000 0.326 267 C C 0.342 175.216 174.990 -0.192 0.000 1.272 267 C CA 0.042 58.880 59.018 -0.299 0.000 1.650 267 C CB 0.122 27.145 27.740 -1.194 0.000 2.257 267 C HN 1.005 nan 8.230 nan 0.000 0.505 268 G N 2.470 111.190 108.800 -0.133 0.000 2.612 268 G HA2 0.661 4.621 3.960 0.000 0.000 0.298 268 G HA3 0.661 4.621 3.960 0.000 0.000 0.298 268 G C 0.375 175.234 174.900 -0.068 0.000 1.336 268 G CA -0.091 44.950 45.100 -0.098 0.000 0.953 268 G HN 1.926 nan 8.290 nan 0.000 0.482 269 G N 0.040 108.791 108.800 -0.082 0.000 2.336 269 G HA2 -0.240 3.720 3.960 0.000 0.000 0.194 269 G HA3 -0.240 3.720 3.960 0.000 0.000 0.194 269 G C 0.991 175.986 174.900 0.158 0.000 0.999 269 G CA 0.967 46.026 45.100 -0.068 0.000 0.669 269 G HN 0.881 nan 8.290 nan 0.000 0.482 270 E N 1.393 121.662 120.200 0.116 0.000 2.136 270 E HA -0.302 4.048 4.350 0.000 0.000 0.208 270 E C 1.843 178.623 176.600 0.301 0.000 1.035 270 E CA 2.184 58.668 56.400 0.139 0.000 0.838 270 E CB -0.160 29.526 29.700 -0.023 0.000 0.748 270 E HN 0.639 nan 8.360 nan 0.000 0.459 271 N N -0.092 118.706 118.700 0.163 0.000 2.214 271 N HA 0.111 4.851 4.740 0.000 0.000 0.214 271 N C 0.065 175.569 175.510 -0.009 0.000 1.132 271 N CA -0.054 53.029 53.050 0.055 0.000 0.856 271 N CB -0.028 38.352 38.487 -0.178 0.000 1.020 271 N HN 0.120 nan 8.380 nan 0.000 0.509 272 L N 0.122 121.376 121.223 0.053 0.000 2.416 272 L HA 0.803 5.143 4.340 0.000 0.000 0.262 272 L C 0.084 177.097 176.870 0.238 0.000 1.093 272 L CA -1.105 53.734 54.840 -0.002 0.000 0.801 272 L CB 1.358 43.239 42.059 -0.297 0.000 1.191 272 L HN 0.149 nan 8.230 nan 0.000 0.459 273 A N 0.289 123.244 122.820 0.226 0.000 2.572 273 A HA 0.809 5.129 4.320 0.000 0.000 0.295 273 A C -0.316 177.448 177.584 0.301 0.000 1.072 273 A CA -0.006 52.216 52.037 0.309 0.000 0.691 273 A CB 1.628 20.736 19.000 0.180 0.000 1.291 273 A HN 1.010 nan 8.150 nan 0.000 0.404 274 G N -0.042 108.932 108.800 0.289 0.000 2.705 274 G HA2 0.182 4.142 3.960 0.000 0.000 0.686 274 G HA3 0.182 4.142 3.960 0.000 0.000 0.686 274 G C 0.621 175.700 174.900 0.298 0.000 1.285 274 G CA 0.435 45.671 45.100 0.227 0.000 0.800 274 G HN 2.251 nan 8.290 nan 0.000 0.611 275 T N -0.632 114.040 114.554 0.196 0.000 2.867 275 T HA -0.130 4.220 4.350 0.000 0.000 0.268 275 T C 2.245 177.095 174.700 0.249 0.000 1.057 275 T CA 1.845 64.065 62.100 0.200 0.000 1.136 275 T CB -0.079 68.850 68.868 0.102 0.000 0.874 275 T HN 0.847 nan 8.240 nan 0.000 0.466 276 R N 1.019 121.633 120.500 0.189 0.000 2.080 276 R HA -0.035 4.305 4.340 0.000 0.000 0.236 276 R C 2.791 179.203 176.300 0.187 0.000 1.137 276 R CA 1.301 57.504 56.100 0.171 0.000 0.943 276 R CB -0.194 30.183 30.300 0.128 0.000 0.846 276 R HN 0.157 nan 8.270 nan 0.000 0.431 277 R N -0.522 120.064 120.500 0.143 0.000 2.081 277 R HA -0.099 4.241 4.340 0.000 0.000 0.235 277 R C 2.251 178.512 176.300 -0.065 0.000 1.131 277 R CA 1.533 57.636 56.100 0.005 0.000 0.960 277 R CB -0.677 29.569 30.300 -0.090 0.000 0.856 277 R HN 0.292 nan 8.270 nan 0.000 0.436 278 F N -0.606 119.375 119.950 0.051 0.000 2.146 278 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 278 F C 2.553 178.358 175.800 0.007 0.000 1.096 278 F CA 1.751 59.765 58.000 0.022 0.000 1.275 278 F CB -0.698 38.324 39.000 0.036 0.000 1.008 278 F HN 0.228 nan 8.300 nan 0.000 0.480 279 H N 0.289 119.453 119.070 0.156 0.000 2.352 279 H HA -0.155 4.402 4.556 0.000 0.000 0.299 279 H C 1.959 177.299 175.328 0.019 0.000 1.097 279 H CA 2.350 58.446 56.048 0.079 0.000 1.311 279 H CB -0.168 29.656 29.762 0.103 0.000 1.377 279 H HN 0.329 nan 8.280 nan 0.000 0.504 280 E N -0.188 120.009 120.200 -0.006 0.000 2.072 280 E HA -0.170 4.180 4.350 0.000 0.000 0.191 280 E C 2.385 178.911 176.600 -0.123 0.000 0.985 280 E CA 1.158 57.512 56.400 -0.076 0.000 0.801 280 E CB -0.085 29.618 29.700 0.006 0.000 0.750 280 E HN 0.533 nan 8.360 nan 0.000 0.452 281 M N 0.491 120.017 119.600 -0.124 0.000 2.065 281 M HA -0.210 4.270 4.480 0.000 0.000 0.259 281 M C 2.350 178.552 176.300 -0.164 0.000 1.069 281 M CA 1.511 56.728 55.300 -0.139 0.000 1.110 281 M CB -0.266 32.232 32.600 -0.171 0.000 1.328 281 M HN 0.148 nan 8.290 nan 0.000 0.405 282 L N -1.030 120.049 121.223 -0.240 0.000 2.046 282 L HA -0.260 4.080 4.340 0.000 0.000 0.208 282 L C 2.531 179.193 176.870 -0.346 0.000 1.077 282 L CA 1.055 55.642 54.840 -0.422 0.000 0.747 282 L CB -0.597 40.960 42.059 -0.837 0.000 0.896 282 L HN 0.429 nan 8.230 nan 0.000 0.432 283 C N -0.430 118.707 119.300 -0.272 0.000 2.432 283 C HA -0.025 4.435 4.460 0.000 0.000 0.280 283 C C 2.787 177.742 174.990 -0.057 0.000 1.353 283 C CA 0.644 59.606 59.018 -0.093 0.000 1.766 283 C CB -1.020 26.608 27.740 -0.187 0.000 1.924 283 C HN 0.571 nan 8.230 nan 0.000 0.509 284 A N -0.554 122.217 122.820 -0.082 0.000 2.251 284 A HA 0.114 4.434 4.320 0.000 0.000 0.209 284 A C 0.588 178.148 177.584 -0.039 0.000 1.187 284 A CA 0.535 52.542 52.037 -0.050 0.000 0.823 284 A CB -0.226 18.743 19.000 -0.052 0.000 0.846 284 A HN 0.565 nan 8.150 nan 0.000 0.486 285 D N -2.026 118.347 120.400 -0.045 0.000 2.772 285 D HA -0.216 4.424 4.640 0.000 0.000 0.233 285 D C 0.985 177.264 176.300 -0.035 0.000 1.143 285 D CA 0.900 54.880 54.000 -0.032 0.000 0.700 285 D CB -1.356 39.437 40.800 -0.011 0.000 1.076 285 D HN 0.588 nan 8.370 nan 0.000 0.430 286 A N -0.237 122.553 122.820 -0.051 0.000 2.067 286 A HA 0.245 4.565 4.320 0.000 0.000 0.217 286 A C 1.275 178.838 177.584 -0.035 0.000 1.156 286 A CA 0.912 52.923 52.037 -0.043 0.000 0.683 286 A CB 0.095 19.061 19.000 -0.056 0.000 0.808 286 A HN 0.561 nan 8.150 nan 0.000 0.455 287 I N -5.940 114.603 120.570 -0.045 0.000 2.865 287 I HA 0.487 4.657 4.170 0.000 0.000 0.302 287 I C -0.799 175.292 176.117 -0.044 0.000 1.140 287 I CA -0.821 60.462 61.300 -0.029 0.000 1.021 287 I CB 1.882 39.859 38.000 -0.038 0.000 1.233 287 I HN -0.154 nan 8.210 nan 0.000 0.427 288 D N 2.863 123.252 120.400 -0.019 0.000 2.355 288 D HA 0.215 4.855 4.640 0.000 0.000 0.206 288 D C -0.494 175.529 176.300 -0.462 0.000 1.010 288 D CA 1.301 55.182 54.000 -0.199 0.000 0.875 288 D CB 0.571 41.291 40.800 -0.133 0.000 0.966 288 D HN 0.354 nan 8.370 nan 0.000 0.512 289 F N 0.332 120.238 119.950 -0.073 0.000 2.578 289 F HA 0.306 4.832 4.527 -0.000 0.000 0.311 289 F C -0.272 175.430 175.800 -0.163 0.000 1.094 289 F CA -1.146 56.776 58.000 -0.130 0.000 0.923 289 F CB 2.049 40.857 39.000 -0.320 0.000 1.230 289 F HN -0.436 nan 8.300 nan 0.000 0.450 290 V N 3.699 123.670 119.914 0.094 0.000 2.370 290 V HA 0.448 4.568 4.120 0.000 0.000 0.279 290 V C -0.249 175.892 176.094 0.078 0.000 1.029 290 V CA -0.430 61.934 62.300 0.106 0.000 0.870 290 V CB 1.378 33.287 31.823 0.144 0.000 0.984 290 V HN 0.717 nan 8.190 nan 0.000 0.451 291 M N 7.338 126.991 119.600 0.089 0.000 2.436 291 M HA 0.825 5.305 4.480 0.000 0.000 0.331 291 M C -1.102 175.338 176.300 0.233 0.000 1.135 291 M CA -0.298 55.060 55.300 0.097 0.000 0.987 291 M CB 1.631 34.234 32.600 0.006 0.000 1.687 291 M HN 0.651 nan 8.290 nan 0.000 0.445 292 L N 0.720 122.055 121.223 0.187 0.000 2.465 292 L HA 0.712 5.052 4.340 0.000 0.000 0.257 292 L C -1.672 175.301 176.870 0.172 0.000 0.988 292 L CA -0.879 54.082 54.840 0.203 0.000 0.827 292 L CB 2.190 44.258 42.059 0.016 0.000 1.397 292 L HN 0.682 nan 8.230 nan 0.000 0.410 293 D N 2.695 123.213 120.400 0.197 0.000 2.349 293 D HA 0.233 4.873 4.640 0.000 0.000 0.232 293 D C 0.644 176.988 176.300 0.074 0.000 1.071 293 D CA -0.517 53.544 54.000 0.102 0.000 0.832 293 D CB 1.973 42.762 40.800 -0.018 0.000 1.086 293 D HN 0.637 nan 8.370 nan 0.000 0.504 294 L N 3.409 124.638 121.223 0.011 0.000 2.456 294 L HA -0.092 4.248 4.340 0.000 0.000 0.224 294 L C 2.123 179.015 176.870 0.037 0.000 1.148 294 L CA 1.278 56.131 54.840 0.022 0.000 0.825 294 L CB -1.167 40.894 42.059 0.003 0.000 0.937 294 L HN 0.549 nan 8.230 nan 0.000 0.450 295 T N -6.987 107.558 114.554 -0.014 0.000 3.105 295 T HA -0.004 4.346 4.350 0.000 0.000 0.253 295 T C 1.148 175.993 174.700 0.242 0.000 1.047 295 T CA -0.320 61.798 62.100 0.031 0.000 0.944 295 T CB -0.000 68.822 68.868 -0.077 0.000 1.016 295 T HN 0.196 nan 8.240 nan 0.000 0.544 296 W N 0.407 121.764 121.300 0.095 0.000 2.782 296 W HA 0.351 5.011 4.660 -0.000 0.000 0.268 296 W C 2.046 178.625 176.519 0.101 0.000 1.043 296 W CA -1.083 56.320 57.345 0.097 0.000 1.387 296 W CB -0.302 29.224 29.460 0.110 0.000 0.904 296 W HN 0.497 nan 8.180 nan 0.000 0.625 297 C N -0.688 118.806 119.300 0.323 0.000 2.618 297 C HA 0.652 5.112 4.460 0.000 0.000 0.264 297 C C 1.877 176.970 174.990 0.171 0.000 1.334 297 C CA 0.846 60.011 59.018 0.245 0.000 1.731 297 C CB -0.574 27.256 27.740 0.150 0.000 1.852 297 C HN 0.488 nan 8.230 nan 0.000 0.566 298 G N -0.489 108.407 108.800 0.160 0.000 2.336 298 G HA2 0.419 4.379 3.960 0.000 0.000 0.194 298 G HA3 0.419 4.379 3.960 0.000 0.000 0.194 298 G C 0.750 175.721 174.900 0.117 0.000 0.999 298 G CA 0.387 45.563 45.100 0.128 0.000 0.669 298 G HN 2.292 nan 8.290 nan 0.000 0.482 299 G N -0.989 107.877 108.800 0.109 0.000 2.409 299 G HA2 0.125 4.085 3.960 0.000 0.000 0.421 299 G HA3 0.125 4.085 3.960 0.000 0.000 0.421 299 G C 0.604 175.550 174.900 0.076 0.000 1.259 299 G CA 0.005 45.168 45.100 0.105 0.000 1.011 299 G HN 1.024 nan 8.290 nan 0.000 0.497 300 L N 0.508 121.780 121.223 0.082 0.000 2.217 300 L HA 0.060 4.400 4.340 0.000 0.000 0.211 300 L C 3.055 179.889 176.870 -0.061 0.000 1.107 300 L CA 1.900 56.707 54.840 -0.054 0.000 0.783 300 L CB -0.329 41.597 42.059 -0.222 0.000 0.919 300 L HN 0.548 nan 8.230 nan 0.000 0.442 301 S N -0.538 115.264 115.700 0.169 0.000 2.368 301 S HA -0.199 4.271 4.470 0.000 0.000 0.224 301 S C 1.891 176.550 174.600 0.098 0.000 1.029 301 S CA 1.319 59.661 58.200 0.237 0.000 0.988 301 S CB -0.074 63.333 63.200 0.345 0.000 0.838 301 S HN 0.353 nan 8.310 nan 0.000 0.462 302 E N 1.087 121.333 120.200 0.078 0.000 2.076 302 E HA 0.025 4.375 4.350 0.000 0.000 0.190 302 E C 2.097 178.680 176.600 -0.028 0.000 0.979 302 E CA 1.074 57.497 56.400 0.038 0.000 0.807 302 E CB -0.755 28.979 29.700 0.056 0.000 0.761 302 E HN 0.406 nan 8.360 nan 0.000 0.454 303 G N 0.578 109.353 108.800 -0.042 0.000 2.442 303 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 303 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 303 G C 1.697 176.557 174.900 -0.067 0.000 1.141 303 G CA 0.866 45.912 45.100 -0.090 0.000 0.763 303 G HN 0.225 nan 8.290 nan 0.000 0.554 304 R N 0.472 120.945 120.500 -0.044 0.000 2.075 304 R HA -0.003 4.337 4.340 0.000 0.000 0.232 304 R C 2.473 178.783 176.300 0.017 0.000 1.126 304 R CA 1.419 57.517 56.100 -0.003 0.000 0.963 304 R CB -0.212 30.055 30.300 -0.055 0.000 0.858 304 R HN 0.264 nan 8.270 nan 0.000 0.435 305 K N 0.115 120.521 120.400 0.010 0.000 2.097 305 K HA -0.110 4.210 4.320 0.000 0.000 0.206 305 K C 2.060 178.658 176.600 -0.004 0.000 1.049 305 K CA 1.456 57.754 56.287 0.019 0.000 0.933 305 K CB -0.092 32.425 32.500 0.029 0.000 0.717 305 K HN 0.254 nan 8.250 nan 0.000 0.442 306 I N 0.891 121.417 120.570 -0.073 0.000 2.315 306 I HA -0.236 3.934 4.170 0.000 0.000 0.248 306 I C 2.461 178.527 176.117 -0.085 0.000 1.117 306 I CA 0.844 62.051 61.300 -0.156 0.000 1.404 306 I CB -0.300 37.419 38.000 -0.468 0.000 1.071 306 I HN 0.121 nan 8.210 nan 0.000 0.419 307 A N 0.786 123.572 122.820 -0.057 0.000 1.933 307 A HA -0.176 4.144 4.320 0.000 0.000 0.218 307 A C 2.539 180.128 177.584 0.008 0.000 1.175 307 A CA 1.862 53.889 52.037 -0.017 0.000 0.628 307 A CB -0.774 18.223 19.000 -0.006 0.000 0.814 307 A HN 0.426 nan 8.150 nan 0.000 0.444 308 A N -0.068 122.765 122.820 0.022 0.000 1.877 308 A HA -0.040 4.280 4.320 0.000 0.000 0.216 308 A C 2.150 179.781 177.584 0.077 0.000 1.186 308 A CA 1.417 53.478 52.037 0.039 0.000 0.620 308 A CB -0.656 18.371 19.000 0.045 0.000 0.822 308 A HN 0.475 nan 8.150 nan 0.000 0.443 309 L N -0.680 120.605 121.223 0.104 0.000 1.997 309 L HA -0.322 4.018 4.340 0.000 0.000 0.216 309 L C 3.149 180.152 176.870 0.222 0.000 1.074 309 L CA 1.596 56.552 54.840 0.193 0.000 0.763 309 L CB -0.825 41.342 42.059 0.180 0.000 0.890 309 L HN 0.474 nan 8.230 nan 0.000 0.434 310 A N -0.406 122.485 122.820 0.118 0.000 1.883 310 A HA -0.290 4.030 4.320 0.000 0.000 0.217 310 A C 2.280 179.926 177.584 0.103 0.000 1.186 310 A CA 2.065 54.161 52.037 0.099 0.000 0.624 310 A CB -0.672 18.361 19.000 0.054 0.000 0.822 310 A HN 0.533 nan 8.150 nan 0.000 0.444 311 E N -0.889 119.351 120.200 0.067 0.000 2.085 311 E HA -0.184 4.166 4.350 0.000 0.000 0.194 311 E C 1.973 178.598 176.600 0.041 0.000 0.994 311 E CA 1.702 58.125 56.400 0.037 0.000 0.801 311 E CB -0.188 29.517 29.700 0.008 0.000 0.743 311 E HN 0.558 nan 8.360 nan 0.000 0.453 312 T N -0.411 114.179 114.554 0.061 0.000 2.746 312 T HA -0.144 4.206 4.350 0.000 0.000 0.267 312 T C 1.166 175.824 174.700 -0.069 0.000 1.039 312 T CA 1.629 63.729 62.100 -0.001 0.000 1.142 312 T CB -0.345 68.527 68.868 0.006 0.000 0.866 312 T HN 0.344 nan 8.240 nan 0.000 0.444 313 H N 0.553 119.629 119.070 0.009 0.000 2.556 313 H HA 0.514 5.070 4.556 -0.000 0.000 0.268 313 H C 1.480 176.798 175.328 -0.017 0.000 0.996 313 H CA 0.278 56.324 56.048 -0.005 0.000 1.157 313 H CB -0.320 29.439 29.762 -0.006 0.000 1.355 313 H HN 0.363 nan 8.280 nan 0.000 0.597 314 A N 0.593 123.453 122.820 0.068 0.000 2.826 314 A HA -0.271 4.050 4.320 0.000 0.000 0.274 314 A C 0.377 177.970 177.584 0.015 0.000 1.443 314 A CA 0.622 52.675 52.037 0.027 0.000 0.833 314 A CB -1.444 17.558 19.000 0.004 0.000 1.023 314 A HN 0.327 nan 8.150 nan 0.000 0.600 315 R N -0.265 120.254 120.500 0.032 0.000 2.428 315 R HA 0.514 4.854 4.340 0.000 0.000 0.294 315 R C -2.579 173.717 176.300 -0.006 0.000 1.000 315 R CA -1.744 54.342 56.100 -0.024 0.000 0.960 315 R CB 0.890 31.176 30.300 -0.024 0.000 1.076 315 R HN 0.388 nan 8.270 nan 0.000 0.475 316 P HA 0.267 nan 4.420 nan 0.000 0.276 316 P C -0.732 176.670 177.300 0.169 0.000 1.252 316 P CA -0.421 62.735 63.100 0.094 0.000 0.802 316 P CB 1.158 32.961 31.700 0.172 0.000 1.035 317 L N 0.216 121.561 121.223 0.204 0.000 2.409 317 L HA 0.817 5.157 4.340 0.000 0.000 0.262 317 L C -1.665 175.347 176.870 0.237 0.000 0.992 317 L CA -0.743 54.201 54.840 0.175 0.000 0.817 317 L CB 2.016 44.134 42.059 0.098 0.000 1.350 317 L HN 0.520 nan 8.230 nan 0.000 0.411 318 A N 4.119 127.069 122.820 0.217 0.000 2.437 318 A HA 0.820 5.140 4.320 0.000 0.000 0.293 318 A C -2.968 174.750 177.584 0.224 0.000 1.038 318 A CA -1.287 50.930 52.037 0.300 0.000 0.708 318 A CB 1.652 20.963 19.000 0.519 0.000 1.251 318 A HN 0.390 nan 8.150 nan 0.000 0.409 319 P HA 0.226 nan 4.420 nan 0.000 0.279 319 P C -0.233 177.158 177.300 0.152 0.000 1.239 319 P CA 0.017 63.196 63.100 0.132 0.000 0.789 319 P CB 0.529 32.268 31.700 0.064 0.000 0.933 324 G N 1.278 109.983 108.800 -0.159 0.000 2.714 324 G HA2 0.656 4.616 3.960 0.000 0.000 0.292 324 G HA3 0.656 4.616 3.960 0.000 0.000 0.292 324 G C -2.223 172.221 174.900 -0.761 0.000 1.308 324 G CA -1.290 43.685 45.100 -0.209 0.000 0.964 324 G HN 0.323 nan 8.290 nan 0.000 0.484 325 P HA -0.069 nan 4.420 nan 0.000 0.218 325 P C 1.870 178.969 177.300 -0.334 0.000 1.149 325 P CA 0.650 63.188 63.100 -0.936 0.000 0.817 325 P CB 0.252 31.581 31.700 -0.619 0.000 0.785 326 V N 0.996 120.842 119.914 -0.113 0.000 2.358 326 V HA -0.183 3.937 4.120 0.000 0.000 0.246 326 V C 2.873 178.929 176.094 -0.063 0.000 1.047 326 V CA 2.054 64.348 62.300 -0.009 0.000 1.035 326 V CB -1.728 30.166 31.823 0.119 0.000 0.658 326 V HN 0.090 nan 8.190 nan 0.000 0.452 327 A N -0.016 122.724 122.820 -0.132 0.000 1.940 327 A HA -0.238 4.082 4.320 0.000 0.000 0.219 327 A C 2.181 179.677 177.584 -0.148 0.000 1.176 327 A CA 2.278 54.220 52.037 -0.158 0.000 0.631 327 A CB -0.589 18.257 19.000 -0.256 0.000 0.814 327 A HN 0.461 nan 8.150 nan 0.000 0.446 328 L N -1.158 119.956 121.223 -0.182 0.000 1.994 328 L HA -0.142 4.198 4.340 0.000 0.000 0.208 328 L C 2.436 179.250 176.870 -0.092 0.000 1.071 328 L CA 2.119 56.876 54.840 -0.139 0.000 0.745 328 L CB -0.434 41.550 42.059 -0.125 0.000 0.892 328 L HN 0.304 nan 8.230 nan 0.000 0.431 329 M N -0.681 118.876 119.600 -0.072 0.000 2.117 329 M HA -0.134 4.346 4.480 0.000 0.000 0.262 329 M C 2.386 178.726 176.300 0.068 0.000 1.065 329 M CA 1.770 57.054 55.300 -0.027 0.000 1.114 329 M CB -1.443 31.176 32.600 0.031 0.000 1.361 329 M HN 0.483 nan 8.290 nan 0.000 0.408 330 A N -0.024 122.845 122.820 0.082 0.000 1.877 330 A HA -0.043 4.277 4.320 0.000 0.000 0.216 330 A C 2.387 180.009 177.584 0.064 0.000 1.186 330 A CA 2.018 54.122 52.037 0.112 0.000 0.620 330 A CB -1.457 17.574 19.000 0.051 0.000 0.822 330 A HN 0.511 nan 8.150 nan 0.000 0.443 331 G N -0.205 108.593 108.800 -0.002 0.000 2.418 331 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 331 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 331 G C 1.490 176.383 174.900 -0.012 0.000 1.158 331 G CA 1.243 46.336 45.100 -0.012 0.000 0.771 331 G HN 0.501 nan 8.290 nan 0.000 0.545 332 L N 0.249 121.438 121.223 -0.057 0.000 2.012 332 L HA -0.090 4.250 4.340 0.000 0.000 0.210 332 L C 2.620 179.419 176.870 -0.117 0.000 1.073 332 L CA 1.997 56.769 54.840 -0.113 0.000 0.748 332 L CB -0.882 41.065 42.059 -0.186 0.000 0.891 332 L HN 0.282 nan 8.230 nan 0.000 0.431 333 H N -0.876 118.196 119.070 0.003 0.000 2.319 333 H HA -0.184 4.372 4.556 0.000 0.000 0.299 333 H C 2.245 177.583 175.328 0.017 0.000 1.092 333 H CA 2.133 58.207 56.048 0.043 0.000 1.302 333 H CB -0.358 29.436 29.762 0.054 0.000 1.373 333 H HN 0.349 nan 8.280 nan 0.000 0.497 334 L N 0.822 122.113 121.223 0.113 0.000 2.046 334 L HA -0.070 4.270 4.340 0.000 0.000 0.208 334 L C 2.618 179.524 176.870 0.061 0.000 1.077 334 L CA 1.709 56.593 54.840 0.074 0.000 0.747 334 L CB -0.722 41.355 42.059 0.030 0.000 0.896 334 L HN 0.182 nan 8.230 nan 0.000 0.432 335 A N -0.741 122.095 122.820 0.026 0.000 1.978 335 A HA -0.175 4.145 4.320 0.000 0.000 0.220 335 A C 2.184 179.750 177.584 -0.030 0.000 1.170 335 A CA 2.018 54.062 52.037 0.010 0.000 0.636 335 A CB -0.854 18.154 19.000 0.013 0.000 0.810 335 A HN 0.517 nan 8.150 nan 0.000 0.448 336 L N -2.189 118.992 121.223 -0.071 0.000 2.341 336 L HA -0.031 4.309 4.340 0.000 0.000 0.214 336 L C 2.407 179.240 176.870 -0.063 0.000 1.115 336 L CA 1.230 55.978 54.840 -0.153 0.000 0.820 336 L CB -0.345 41.459 42.059 -0.425 0.000 0.944 336 L HN 0.618 nan 8.230 nan 0.000 0.452 337 H N 0.384 119.416 119.070 -0.063 0.000 2.418 337 H HA 0.277 4.833 4.556 0.000 0.000 0.300 337 H C 1.206 176.519 175.328 -0.025 0.000 1.041 337 H CA 0.361 56.398 56.048 -0.018 0.000 1.364 337 H CB 0.197 29.955 29.762 -0.006 0.000 1.439 337 H HN 0.175 nan 8.280 nan 0.000 0.540 338 A N 1.654 124.410 122.820 -0.106 0.000 2.524 338 A HA 0.147 4.467 4.320 0.000 0.000 0.250 338 A C -1.403 176.095 177.584 -0.143 0.000 1.078 338 A CA -0.774 51.181 52.037 -0.138 0.000 0.761 338 A CB 0.054 19.039 19.000 -0.024 0.000 1.012 338 A HN 0.416 nan 8.150 nan 0.000 0.500 339 P HA -0.139 nan 4.420 nan 0.000 0.216 339 P C 1.257 178.526 177.300 -0.051 0.000 1.150 339 P CA 2.187 65.224 63.100 -0.104 0.000 0.843 339 P CB 0.131 31.779 31.700 -0.087 0.000 0.787 340 T N -4.777 109.762 114.554 -0.025 0.000 3.176 340 T HA 0.531 4.881 4.350 0.000 0.000 0.263 340 T C 0.626 175.350 174.700 0.040 0.000 1.021 340 T CA -0.499 61.607 62.100 0.009 0.000 0.905 340 T CB -0.579 68.302 68.868 0.022 0.000 1.057 340 T HN 0.018 nan 8.240 nan 0.000 0.558 341 A N 1.874 124.710 122.820 0.027 0.000 2.488 341 A HA 0.606 4.926 4.320 0.000 0.000 0.249 341 A C 1.229 178.841 177.584 0.047 0.000 1.083 341 A CA -0.493 51.582 52.037 0.062 0.000 0.768 341 A CB -0.348 18.677 19.000 0.042 0.000 1.017 341 A HN 0.810 nan 8.150 nan 0.000 0.496 342 I N -1.625 119.007 120.570 0.104 0.000 4.312 342 I HA 0.554 4.724 4.170 0.000 0.000 0.324 342 I C -0.476 175.478 176.117 -0.272 0.000 1.298 342 I CA -0.083 61.193 61.300 -0.039 0.000 1.231 342 I CB 0.372 38.426 38.000 0.089 0.000 1.152 342 I HN 0.373 nan 8.210 nan 0.000 0.421 343 F N 1.021 121.114 119.950 0.239 0.000 2.662 343 F HA 0.657 5.184 4.527 -0.000 0.000 0.312 343 F C -0.808 175.140 175.800 0.247 0.000 1.113 343 F CA -0.720 57.454 58.000 0.290 0.000 0.951 343 F CB 1.712 40.993 39.000 0.469 0.000 1.344 343 F HN -0.138 nan 8.300 nan 0.000 0.462 344 Q N 1.556 121.610 119.800 0.423 0.000 2.271 344 Q HA 0.279 4.619 4.340 0.000 0.000 0.268 344 Q C -1.267 174.638 176.000 -0.158 0.000 1.021 344 Q CA -0.596 55.291 55.803 0.139 0.000 0.802 344 Q CB 1.916 30.686 28.738 0.053 0.000 1.282 344 Q HN 0.614 nan 8.270 nan 0.000 0.431 345 E N 2.805 122.769 120.200 -0.394 0.000 2.344 345 E HA 0.459 4.809 4.350 0.000 0.000 0.270 345 E C -0.644 175.685 176.600 -0.452 0.000 1.021 345 E CA -0.350 55.528 56.400 -0.869 0.000 0.887 345 E CB 0.670 30.042 29.700 -0.547 0.000 0.997 345 E HN 0.529 nan 8.360 nan 0.000 0.429 346 V N 1.267 120.928 119.914 -0.422 0.000 3.167 346 V HA 0.533 4.653 4.120 0.000 0.000 0.310 346 V C -0.541 175.394 176.094 -0.266 0.000 1.207 346 V CA -1.146 61.010 62.300 -0.240 0.000 1.059 346 V CB 1.477 33.234 31.823 -0.111 0.000 1.079 346 V HN 0.477 nan 8.190 nan 0.000 0.446 347 V N 1.431 121.208 119.914 -0.228 0.000 2.649 347 V HA 0.424 4.544 4.120 0.000 0.000 0.292 347 V C 0.792 176.771 176.094 -0.191 0.000 1.055 347 V CA -0.375 61.734 62.300 -0.319 0.000 1.023 347 V CB 1.122 32.680 31.823 -0.442 0.000 0.992 347 V HN 1.011 nan 8.190 nan 0.000 0.480 348 R N 4.859 125.242 120.500 -0.195 0.000 2.399 348 R HA 0.215 4.555 4.340 0.000 0.000 0.324 348 R C 1.276 177.571 176.300 -0.009 0.000 1.030 348 R CA 0.571 56.624 56.100 -0.078 0.000 0.984 348 R CB 0.420 30.655 30.300 -0.109 0.000 0.961 348 R HN 0.936 nan 8.270 nan 0.000 0.433 349 A N 2.873 125.738 122.820 0.075 0.000 2.019 349 A HA -0.174 4.146 4.320 0.000 0.000 0.219 349 A C 1.961 179.565 177.584 0.032 0.000 1.164 349 A CA 1.805 53.866 52.037 0.040 0.000 0.644 349 A CB -0.295 18.733 19.000 0.046 0.000 0.805 349 A HN 0.836 nan 8.150 nan 0.000 0.449 350 S N -1.701 114.033 115.700 0.056 0.000 2.489 350 S HA 0.212 4.682 4.470 0.000 0.000 0.228 350 S C 0.259 174.879 174.600 0.033 0.000 0.995 350 S CA 0.199 58.425 58.200 0.043 0.000 0.934 350 S CB -0.216 63.019 63.200 0.058 0.000 0.771 350 S HN 0.127 nan 8.310 nan 0.000 0.522 351 L N 2.233 123.470 121.223 0.024 0.000 2.325 351 L HA 0.698 5.038 4.340 0.000 0.000 0.281 351 L C 0.257 177.136 176.870 0.015 0.000 1.004 351 L CA -1.197 53.662 54.840 0.032 0.000 0.823 351 L CB 0.737 42.814 42.059 0.031 0.000 1.236 351 L HN 0.234 nan 8.230 nan 0.000 0.415 352 A N 2.315 125.169 122.820 0.057 0.000 2.511 352 A HA 0.471 4.791 4.320 0.000 0.000 0.242 352 A C 0.420 177.949 177.584 -0.092 0.000 1.069 352 A CA 0.295 52.355 52.037 0.039 0.000 0.763 352 A CB 0.097 19.184 19.000 0.145 0.000 1.001 352 A HN 0.692 nan 8.150 nan 0.000 0.498 353 T N 2.106 116.481 114.554 -0.298 0.000 2.916 353 T HA 0.473 4.823 4.350 0.000 0.000 0.292 353 T C 1.094 175.350 174.700 -0.739 0.000 1.055 353 T CA -0.162 61.587 62.100 -0.586 0.000 1.009 353 T CB 0.551 69.094 68.868 -0.543 0.000 1.118 353 T HN 0.884 nan 8.240 nan 0.000 0.497 354 W N 2.647 123.429 121.300 -0.864 0.000 2.392 354 W HA -0.121 4.539 4.660 -0.000 0.000 0.279 354 W C 1.188 177.692 176.519 -0.025 0.000 1.225 354 W CA 0.459 57.548 57.345 -0.427 0.000 1.233 354 W CB -1.142 28.179 29.460 -0.232 0.000 1.122 354 W HN 0.865 nan 8.180 nan 0.000 0.561 355 Y N 1.890 121.680 120.300 -0.850 0.000 2.139 355 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 355 Y C 3.021 178.769 175.900 -0.253 0.000 1.179 355 Y CA 1.396 59.111 58.100 -0.642 0.000 1.161 355 Y CB -0.886 37.252 38.460 -0.537 0.000 0.970 355 Y HN 0.042 nan 8.280 nan 0.000 0.511 356 A N -0.002 122.804 122.820 -0.024 0.000 2.067 356 A HA -0.169 4.151 4.320 0.000 0.000 0.219 356 A C 1.572 179.188 177.584 0.052 0.000 1.158 356 A CA 1.678 53.717 52.037 0.004 0.000 0.661 356 A CB -0.416 18.581 19.000 -0.005 0.000 0.801 356 A HN 0.381 nan 8.150 nan 0.000 0.452 357 D N -0.233 120.236 120.400 0.115 0.000 2.234 357 D HA -0.009 4.631 4.640 0.000 0.000 0.205 357 D C 1.725 178.116 176.300 0.152 0.000 0.962 357 D CA 0.846 54.957 54.000 0.185 0.000 0.855 357 D CB 0.008 40.974 40.800 0.276 0.000 0.951 357 D HN 0.503 nan 8.370 nan 0.000 0.500 358 L N 0.012 121.267 121.223 0.052 0.000 2.425 358 L HA 0.135 4.475 4.340 0.000 0.000 0.215 358 L C 0.847 177.604 176.870 -0.188 0.000 1.065 358 L CA 0.083 54.851 54.840 -0.119 0.000 0.842 358 L CB 0.393 42.341 42.059 -0.185 0.000 1.033 358 L HN -0.139 nan 8.230 nan 0.000 0.474 359 V N -3.889 115.952 119.914 -0.121 0.000 2.960 359 V HA 0.351 4.472 4.120 0.000 0.000 0.315 359 V C 0.385 176.415 176.094 -0.107 0.000 1.087 359 V CA -0.690 61.538 62.300 -0.120 0.000 0.982 359 V CB 1.713 33.474 31.823 -0.104 0.000 1.039 359 V HN 0.176 nan 8.190 nan 0.000 0.437 360 D N 0.284 120.604 120.400 -0.133 0.000 2.183 360 D HA -0.018 4.622 4.640 0.000 0.000 0.203 360 D C 0.448 176.429 176.300 -0.532 0.000 0.969 360 D CA 1.263 55.080 54.000 -0.304 0.000 0.842 360 D CB -0.410 40.205 40.800 -0.308 0.000 0.957 360 D HN 0.853 nan 8.370 nan 0.000 0.484 361 H N -1.294 117.774 119.070 -0.003 0.000 2.771 361 H HA 0.618 5.174 4.556 -0.000 0.000 0.361 361 H C -0.789 174.536 175.328 -0.004 0.000 1.108 361 H CA -0.789 55.260 56.048 0.002 0.000 1.201 361 H CB 2.206 31.973 29.762 0.009 0.000 1.681 361 H HN -0.145 nan 8.280 nan 0.000 0.534 362 L N 2.942 124.240 121.223 0.125 0.000 2.323 362 L HA 0.535 4.875 4.340 0.000 0.000 0.265 362 L C -2.123 174.778 176.870 0.052 0.000 1.012 362 L CA -2.204 52.677 54.840 0.067 0.000 0.820 362 L CB 1.679 43.770 42.059 0.053 0.000 1.334 362 L HN 0.453 nan 8.230 nan 0.000 0.427 363 P HA 0.067 nan 4.420 nan 0.000 0.269 363 P C -0.762 176.537 177.300 -0.002 0.000 1.209 363 P CA -0.351 62.743 63.100 -0.010 0.000 0.776 363 P CB 0.465 32.142 31.700 -0.037 0.000 0.876 364 V N 4.376 124.284 119.914 -0.009 0.000 2.415 364 V HA 0.088 4.208 4.120 0.000 0.000 0.267 364 V C 0.630 176.711 176.094 -0.022 0.000 1.042 364 V CA 0.340 62.634 62.300 -0.010 0.000 1.000 364 V CB -0.723 31.093 31.823 -0.011 0.000 1.015 364 V HN 0.361 nan 8.190 nan 0.000 0.478 365 I N 6.208 126.767 120.570 -0.019 0.000 2.390 365 I HA 0.376 4.546 4.170 0.000 0.000 0.283 365 I C -0.042 176.046 176.117 -0.048 0.000 1.016 365 I CA -0.338 60.945 61.300 -0.029 0.000 1.151 365 I CB 1.442 39.439 38.000 -0.005 0.000 1.293 365 I HN 0.735 nan 8.210 nan 0.000 0.458 366 Q N 5.108 124.868 119.800 -0.068 0.000 2.333 366 Q HA 0.500 4.840 4.340 0.000 0.000 0.267 366 Q C -0.522 175.397 176.000 -0.134 0.000 1.012 366 Q CA -0.831 54.921 55.803 -0.084 0.000 0.824 366 Q CB 1.586 30.290 28.738 -0.057 0.000 1.290 366 Q HN 0.478 nan 8.270 nan 0.000 0.449 367 E N 1.628 121.718 120.200 -0.184 0.000 2.360 367 E HA -0.300 4.050 4.350 0.000 0.000 0.238 367 E C 0.270 176.698 176.600 -0.286 0.000 1.186 367 E CA 0.512 56.779 56.400 -0.222 0.000 0.719 367 E CB -1.951 27.673 29.700 -0.126 0.000 1.236 367 E HN 1.263 nan 8.360 nan 0.000 0.386 368 G N -0.158 108.357 108.800 -0.475 0.000 2.160 368 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 368 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 368 G C 0.069 174.907 174.900 -0.103 0.000 1.008 368 G CA 0.345 45.211 45.100 -0.390 0.000 0.724 368 G HN 0.357 nan 8.290 nan 0.000 0.514 369 I N 0.182 120.693 120.570 -0.100 0.000 2.569 369 I HA 0.669 4.839 4.170 0.000 0.000 0.290 369 I C 0.298 176.388 176.117 -0.044 0.000 1.088 369 I CA -1.042 60.227 61.300 -0.052 0.000 1.047 369 I CB 1.752 39.716 38.000 -0.061 0.000 1.237 369 I HN 0.345 nan 8.210 nan 0.000 0.421 370 A N 7.472 130.273 122.820 -0.032 0.000 2.276 370 A HA 0.738 5.058 4.320 0.000 0.000 0.316 370 A C -0.390 177.160 177.584 -0.057 0.000 1.229 370 A CA -0.483 51.529 52.037 -0.041 0.000 0.851 370 A CB 0.680 19.655 19.000 -0.041 0.000 1.165 370 A HN 0.687 nan 8.150 nan 0.000 0.513 371 L N 1.939 123.130 121.223 -0.053 0.000 2.395 371 L HA 0.473 4.813 4.340 0.000 0.000 0.269 371 L C 1.050 177.881 176.870 -0.066 0.000 1.133 371 L CA -0.548 54.261 54.840 -0.053 0.000 0.812 371 L CB 1.268 43.305 42.059 -0.036 0.000 1.125 371 L HN 0.813 nan 8.230 nan 0.000 0.452 372 A N 3.831 126.612 122.820 -0.066 0.000 2.524 372 A HA 0.372 4.692 4.320 0.000 0.000 0.250 372 A C -2.181 175.416 177.584 0.021 0.000 1.078 372 A CA -0.926 51.073 52.037 -0.063 0.000 0.761 372 A CB -0.695 18.274 19.000 -0.053 0.000 1.012 372 A HN 0.438 nan 8.150 nan 0.000 0.500 373 P HA 0.118 nan 4.420 nan 0.000 0.267 373 P C 0.949 178.322 177.300 0.122 0.000 1.200 373 P CA 0.384 63.526 63.100 0.070 0.000 0.772 373 P CB 0.698 32.443 31.700 0.074 0.000 0.855 374 T N -0.839 113.744 114.554 0.049 0.000 2.990 374 T HA 0.159 4.509 4.350 0.000 0.000 0.249 374 T C 0.794 175.496 174.700 0.004 0.000 1.039 374 T CA -0.185 61.933 62.100 0.031 0.000 1.036 374 T CB 0.025 68.899 68.868 0.010 0.000 0.994 374 T HN 0.159 nan 8.240 nan 0.000 0.489 375 R N 2.555 123.047 120.500 -0.013 0.000 2.756 375 R HA 0.265 4.605 4.340 0.000 0.000 0.264 375 R C -2.597 173.698 176.300 -0.007 0.000 1.026 375 R CA -1.327 54.755 56.100 -0.031 0.000 1.121 375 R CB -0.198 30.058 30.300 -0.072 0.000 0.999 375 R HN 0.258 nan 8.270 nan 0.000 0.449 376 P HA 0.099 nan 4.420 nan 0.000 0.274 376 P C 0.191 177.484 177.300 -0.012 0.000 1.231 376 P CA 0.283 63.371 63.100 -0.019 0.000 0.790 376 P CB 0.923 32.614 31.700 -0.015 0.000 0.951 377 G N 1.042 109.821 108.800 -0.036 0.000 2.553 377 G HA2 -0.306 3.654 3.960 0.000 0.000 0.242 377 G HA3 -0.306 3.654 3.960 0.000 0.000 0.242 377 G C 0.559 175.420 174.900 -0.065 0.000 1.277 377 G CA 0.066 45.144 45.100 -0.037 0.000 0.910 377 G HN 0.552 nan 8.290 nan 0.000 0.576 378 L N 1.371 122.586 121.223 -0.014 0.000 2.079 378 L HA 0.276 4.616 4.340 0.000 0.000 0.210 378 L C 2.654 179.657 176.870 0.221 0.000 1.081 378 L CA 3.592 58.471 54.840 0.065 0.000 0.752 378 L CB -0.732 41.380 42.059 0.088 0.000 0.896 378 L HN 2.702 nan 8.230 nan 0.000 0.433 379 G N -1.999 106.877 108.800 0.127 0.000 2.157 379 G HA2 -0.245 3.715 3.960 0.000 0.000 0.239 379 G HA3 -0.245 3.715 3.960 0.000 0.000 0.239 379 G C 0.487 175.458 174.900 0.118 0.000 0.982 379 G CA 0.341 45.507 45.100 0.110 0.000 0.650 379 G HN 0.652 nan 8.290 nan 0.000 0.527 380 T N -0.824 113.804 114.554 0.124 0.000 2.923 380 T HA 0.853 5.203 4.350 0.000 0.000 0.311 380 T C -0.690 174.056 174.700 0.077 0.000 1.183 380 T CA 0.825 62.999 62.100 0.124 0.000 1.020 380 T CB 1.518 70.438 68.868 0.086 0.000 1.165 380 T HN 1.801 nan 8.240 nan 0.000 0.482 381 A N 3.176 126.024 122.820 0.048 0.000 2.556 381 A HA 0.799 5.119 4.320 0.000 0.000 0.294 381 A C -0.932 176.618 177.584 -0.056 0.000 1.091 381 A CA -0.784 51.258 52.037 0.007 0.000 0.704 381 A CB 1.074 20.087 19.000 0.022 0.000 1.300 381 A HN 0.873 nan 8.150 nan 0.000 0.406 382 L N 1.428 122.591 121.223 -0.100 0.000 2.514 382 L HA 0.083 4.423 4.340 0.000 0.000 0.280 382 L C -0.087 176.692 176.870 -0.151 0.000 1.223 382 L CA 0.121 54.847 54.840 -0.190 0.000 0.864 382 L CB 0.092 42.011 42.059 -0.232 0.000 1.118 382 L HN 0.580 nan 8.230 nan 0.000 0.494 383 L N 4.823 125.932 121.223 -0.191 0.000 2.439 383 L HA 0.102 4.442 4.340 0.000 0.000 0.269 383 L C -1.221 175.561 176.870 -0.147 0.000 1.179 383 L CA -1.412 53.354 54.840 -0.123 0.000 0.828 383 L CB 0.385 42.415 42.059 -0.049 0.000 1.106 383 L HN 0.453 nan 8.230 nan 0.000 0.467 384 P HA -0.202 nan 4.420 nan 0.000 0.217 384 P C 1.151 178.441 177.300 -0.017 0.000 1.148 384 P CA 1.320 64.410 63.100 -0.017 0.000 0.828 384 P CB -0.121 31.595 31.700 0.027 0.000 0.783 385 H N -1.534 117.516 119.070 -0.032 0.000 2.555 385 H HA 0.084 4.640 4.556 0.000 0.000 0.269 385 H C 1.362 176.671 175.328 -0.032 0.000 0.988 385 H CA 0.435 56.468 56.048 -0.025 0.000 1.178 385 H CB -0.844 28.907 29.762 -0.019 0.000 1.373 385 H HN -0.045 nan 8.280 nan 0.000 0.588 386 V N 1.792 121.392 119.914 -0.525 0.000 2.343 386 V HA -0.230 3.890 4.120 0.000 0.000 0.247 386 V C 2.773 178.764 176.094 -0.171 0.000 1.051 386 V CA 1.886 63.929 62.300 -0.428 0.000 1.036 386 V CB -0.581 30.966 31.823 -0.459 0.000 0.654 386 V HN 0.361 nan 8.190 nan 0.000 0.451 387 R N 0.192 120.626 120.500 -0.111 0.000 2.170 387 R HA -0.141 4.199 4.340 0.000 0.000 0.242 387 R C 1.985 178.280 176.300 -0.008 0.000 1.145 387 R CA 1.121 57.199 56.100 -0.037 0.000 0.984 387 R CB -0.183 30.105 30.300 -0.021 0.000 0.869 387 R HN 0.507 nan 8.270 nan 0.000 0.455 388 K N 0.136 120.537 120.400 0.001 0.000 2.374 388 K HA 0.171 4.491 4.320 0.000 0.000 0.196 388 K C 0.514 177.141 176.600 0.044 0.000 1.023 388 K CA -0.022 56.282 56.287 0.029 0.000 1.103 388 K CB 0.447 32.974 32.500 0.045 0.000 0.848 388 K HN 0.127 nan 8.250 nan 0.000 0.528 389 I N 2.303 122.899 120.570 0.044 0.000 2.880 389 I HA -0.143 4.027 4.170 0.000 0.000 0.296 389 I C 0.669 176.812 176.117 0.043 0.000 1.220 389 I CA -0.175 61.163 61.300 0.062 0.000 1.435 389 I CB 0.364 38.396 38.000 0.054 0.000 1.339 389 I HN 0.098 nan 8.210 nan 0.000 0.583 390 A N 5.178 128.023 122.820 0.042 0.000 2.545 390 A HA 0.374 4.694 4.320 0.000 0.000 0.253 390 A C 1.244 178.845 177.584 0.027 0.000 1.074 390 A CA 0.511 52.566 52.037 0.029 0.000 0.760 390 A CB -0.553 18.461 19.000 0.024 0.000 1.005 390 A HN 1.287 nan 8.150 nan 0.000 0.506 391 G N 1.210 110.024 108.800 0.023 0.000 2.179 391 G HA2 0.126 4.086 3.960 0.000 0.000 0.260 391 G HA3 0.126 4.086 3.960 0.000 0.000 0.260 391 G C 0.610 175.528 174.900 0.030 0.000 0.977 391 G CA 0.375 45.488 45.100 0.022 0.000 0.641 391 G HN 2.277 nan 8.290 nan 0.000 0.533 392 A N 0.026 122.868 122.820 0.036 0.000 2.548 392 A HA 0.509 4.829 4.320 0.000 0.000 0.247 392 A C 0.739 178.349 177.584 0.044 0.000 1.067 392 A CA 0.764 52.830 52.037 0.047 0.000 0.757 392 A CB 0.477 19.502 19.000 0.041 0.000 0.996 392 A HN 1.255 nan 8.150 nan 0.000 0.504 393 V N 4.683 124.630 119.914 0.055 0.000 2.368 393 V HA 0.274 4.394 4.120 0.000 0.000 0.266 393 V C -0.004 176.128 176.094 0.063 0.000 1.045 393 V CA -0.338 61.990 62.300 0.047 0.000 0.899 393 V CB 0.801 32.650 31.823 0.044 0.000 1.006 393 V HN 0.556 nan 8.190 nan 0.000 0.470 394 V N 6.527 126.468 119.914 0.044 0.000 2.357 394 V HA 0.518 4.638 4.120 0.000 0.000 0.284 394 V C 0.188 176.291 176.094 0.016 0.000 1.018 394 V CA -0.629 61.701 62.300 0.050 0.000 0.841 394 V CB 1.384 33.230 31.823 0.039 0.000 0.991 394 V HN 0.800 nan 8.190 nan 0.000 0.437 395 R N 3.210 123.721 120.500 0.019 0.000 2.637 395 R HA 0.711 5.051 4.340 0.000 0.000 0.291 395 R C -0.850 175.394 176.300 -0.093 0.000 0.963 395 R CA -0.647 55.367 56.100 -0.142 0.000 0.901 395 R CB 2.513 32.594 30.300 -0.365 0.000 1.160 395 R HN 0.745 nan 8.270 nan 0.000 0.457 396 E N 0.622 120.738 120.200 -0.139 0.000 2.293 396 E HA 0.403 4.753 4.350 0.000 0.000 0.270 396 E C -1.177 175.447 176.600 0.039 0.000 0.879 396 E CA -0.685 55.741 56.400 0.044 0.000 0.756 396 E CB 2.586 32.310 29.700 0.040 0.000 1.208 396 E HN 0.353 nan 8.360 nan 0.000 0.428 397 S N 0.614 116.419 115.700 0.175 0.000 2.568 397 S HA 0.830 5.300 4.470 0.000 0.000 0.293 397 S C 0.191 174.842 174.600 0.085 0.000 1.089 397 S CA -0.096 58.189 58.200 0.141 0.000 0.945 397 S CB 1.753 65.090 63.200 0.229 0.000 1.077 397 S HN 0.924 nan 8.310 nan 0.000 0.485 398 G N 2.102 110.935 108.800 0.056 0.000 2.528 398 G HA2 -0.205 3.755 3.960 0.000 0.000 0.262 398 G HA3 -0.205 3.755 3.960 0.000 0.000 0.262 398 G C -0.911 174.006 174.900 0.028 0.000 1.200 398 G CA -0.137 44.985 45.100 0.036 0.000 0.951 398 G HN 0.627 nan 8.290 nan 0.000 0.566 399 K N 2.329 122.743 120.400 0.023 0.000 2.484 399 K HA 0.544 4.864 4.320 0.000 0.000 0.226 399 K C -2.458 174.153 176.600 0.019 0.000 1.031 399 K CA -1.357 54.940 56.287 0.018 0.000 1.026 399 K CB 1.521 34.028 32.500 0.012 0.000 1.412 399 K HN 0.311 nan 8.250 nan 0.000 0.492 400 P HA -0.025 nan 4.420 nan 0.000 0.265 400 P C -0.380 176.930 177.300 0.016 0.000 1.193 400 P CA -0.155 62.958 63.100 0.022 0.000 0.765 400 P CB 0.572 32.287 31.700 0.025 0.000 0.823 401 R N 0.000 120.509 120.500 0.014 0.000 2.786 401 R HA 0.000 4.340 4.340 0.000 0.000 0.208 401 R CA 0.000 56.106 56.100 0.011 0.000 0.921 401 R CB 0.000 30.305 30.300 0.009 0.000 0.687 401 R HN 0.000 nan 8.270 nan 0.000 0.535