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 2vws_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNALLSNPFK ERLRKGEVQI GLWLSSTTAY MAEIAATSGY DWLLIDGEHA DATA SEQUENCE PNTIQDLYHQ LQAVAPYASQ PVIRPVEGSK PLIKQVLDIG AQTLLIPMVD DATA SEQUENCE TAEQARQVVS ATRYPPYGER GVGASVARAA RWGRIENYMA QVNDSLCLLV DATA SEQUENCE QVESKTALDN LDEILDVEGI DGVFIGPADL SASLGYPDNA GHPEVQRIIE DATA SEQUENCE TSIRRIRAAG KAAGFLAVAP DMAQQCLAWG ANFVAVGVDT MLYSDALDQR DATA SEQUENCE LAMFKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 N N 0.999 119.716 118.700 0.028 0.000 2.447 2 N HA 0.390 5.130 4.740 -0.000 0.000 0.263 2 N C 0.438 175.968 175.510 0.033 0.000 1.226 2 N CA 0.924 53.990 53.050 0.027 0.000 0.906 2 N CB 1.605 40.105 38.487 0.023 0.000 1.060 2 N HN 0.791 nan 8.380 nan 0.000 0.468 3 A N 4.526 127.365 122.820 0.032 0.000 2.251 3 A HA 0.190 4.510 4.320 -0.000 0.000 0.209 3 A C 0.669 178.277 177.584 0.041 0.000 1.187 3 A CA 0.160 52.220 52.037 0.038 0.000 0.823 3 A CB -0.060 18.961 19.000 0.035 0.000 0.846 3 A HN 0.630 nan 8.150 nan 0.000 0.486 4 L N 0.563 121.806 121.223 0.033 0.000 2.322 4 L HA 0.416 4.756 4.340 -0.000 0.000 0.279 4 L C -0.300 176.590 176.870 0.034 0.000 1.036 4 L CA -0.704 54.154 54.840 0.029 0.000 0.807 4 L CB 1.573 43.643 42.059 0.017 0.000 1.226 4 L HN 0.151 nan 8.230 nan 0.000 0.433 5 L N 2.189 123.433 121.223 0.035 0.000 2.439 5 L HA 0.335 4.675 4.340 -0.000 0.000 0.269 5 L C 0.328 177.206 176.870 0.014 0.000 1.179 5 L CA 0.072 54.931 54.840 0.032 0.000 0.828 5 L CB 1.140 43.213 42.059 0.025 0.000 1.106 5 L HN 0.758 nan 8.230 nan 0.000 0.467 6 S N 0.831 116.541 115.700 0.016 0.000 2.588 6 S HA 0.516 4.986 4.470 -0.000 0.000 0.275 6 S C -0.872 173.738 174.600 0.016 0.000 1.130 6 S CA -0.954 57.254 58.200 0.012 0.000 0.855 6 S CB 2.251 65.461 63.200 0.016 0.000 1.116 6 S HN 0.577 nan 8.310 nan 0.000 0.472 7 N N 1.185 119.895 118.700 0.018 0.000 2.675 7 N HA 0.404 5.144 4.740 -0.000 0.000 0.254 7 N C -2.601 172.940 175.510 0.052 0.000 1.224 7 N CA -1.848 51.224 53.050 0.036 0.000 0.777 7 N CB 1.503 40.005 38.487 0.026 0.000 1.256 7 N HN 0.238 nan 8.380 nan 0.000 0.531 8 P HA -0.077 nan 4.420 nan 0.000 0.216 8 P C 1.282 178.627 177.300 0.074 0.000 1.150 8 P CA 0.792 63.929 63.100 0.062 0.000 0.837 8 P CB 0.102 31.849 31.700 0.078 0.000 0.786 9 F N 1.171 121.103 119.950 -0.029 0.000 2.102 9 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 9 F C 2.237 177.973 175.800 -0.108 0.000 1.105 9 F CA 1.668 59.628 58.000 -0.066 0.000 1.239 9 F CB -0.349 38.592 39.000 -0.099 0.000 0.991 9 F HN -0.263 nan 8.300 nan 0.000 0.474 10 K N 0.251 120.702 120.400 0.084 0.000 2.057 10 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 10 K C 1.973 178.504 176.600 -0.114 0.000 1.049 10 K CA 1.964 58.229 56.287 -0.036 0.000 0.931 10 K CB -0.195 32.313 32.500 0.013 0.000 0.714 10 K HN 0.395 nan 8.250 nan 0.000 0.440 11 E N -0.026 120.129 120.200 -0.074 0.000 2.051 11 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 11 E C 2.170 178.708 176.600 -0.103 0.000 0.991 11 E CA 1.276 57.634 56.400 -0.070 0.000 0.799 11 E CB 0.036 29.714 29.700 -0.036 0.000 0.748 11 E HN 0.250 nan 8.360 nan 0.000 0.449 12 R N 0.493 120.909 120.500 -0.141 0.000 2.075 12 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 12 R C 2.601 178.770 176.300 -0.217 0.000 1.126 12 R CA 0.890 56.893 56.100 -0.161 0.000 0.963 12 R CB -0.459 29.743 30.300 -0.163 0.000 0.858 12 R HN 0.190 nan 8.270 nan 0.000 0.435 13 L N 1.114 122.121 121.223 -0.359 0.000 2.012 13 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 13 L C 2.330 179.100 176.870 -0.167 0.000 1.073 13 L CA 1.659 56.298 54.840 -0.335 0.000 0.748 13 L CB -0.127 41.637 42.059 -0.491 0.000 0.891 13 L HN 0.070 nan 8.230 nan 0.000 0.431 14 R N -0.230 120.188 120.500 -0.137 0.000 2.127 14 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 14 R C 1.995 178.259 176.300 -0.060 0.000 1.134 14 R CA 1.547 57.598 56.100 -0.081 0.000 0.975 14 R CB -0.163 30.096 30.300 -0.068 0.000 0.865 14 R HN 0.386 nan 8.270 nan 0.000 0.447 15 K N -0.725 119.635 120.400 -0.067 0.000 2.487 15 K HA 0.070 4.390 4.320 -0.000 0.000 0.192 15 K C 0.827 177.405 176.600 -0.037 0.000 1.027 15 K CA 0.525 56.785 56.287 -0.045 0.000 1.054 15 K CB 0.671 33.145 32.500 -0.043 0.000 0.824 15 K HN 0.370 nan 8.250 nan 0.000 0.510 16 G N 1.882 110.655 108.800 -0.044 0.000 2.162 16 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 16 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 16 G C -0.315 174.574 174.900 -0.017 0.000 0.976 16 G CA 0.062 45.149 45.100 -0.022 0.000 0.655 16 G HN 0.399 nan 8.290 nan 0.000 0.533 17 E N -0.418 119.759 120.200 -0.038 0.000 2.404 17 E HA 0.372 4.722 4.350 -0.000 0.000 0.261 17 E C 0.504 177.103 176.600 -0.001 0.000 1.074 17 E CA -0.309 56.079 56.400 -0.021 0.000 0.917 17 E CB 1.308 30.988 29.700 -0.033 0.000 0.965 17 E HN 0.107 nan 8.360 nan 0.000 0.433 18 V N 3.081 123.017 119.914 0.036 0.000 2.461 18 V HA 0.053 4.172 4.120 -0.000 0.000 0.275 18 V C -0.025 176.145 176.094 0.127 0.000 1.047 18 V CA 0.004 62.357 62.300 0.087 0.000 0.955 18 V CB 0.870 32.743 31.823 0.083 0.000 0.988 18 V HN 0.585 nan 8.190 nan 0.000 0.471 19 Q N 4.675 124.605 119.800 0.217 0.000 2.325 19 Q HA 0.531 4.871 4.340 -0.000 0.000 0.270 19 Q C -1.232 175.160 176.000 0.653 0.000 1.020 19 Q CA -0.717 55.304 55.803 0.363 0.000 0.785 19 Q CB 2.590 31.472 28.738 0.240 0.000 1.259 19 Q HN 0.508 nan 8.270 nan 0.000 0.452 20 I N 2.044 122.929 120.570 0.526 0.000 2.331 20 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 20 I C 0.606 176.903 176.117 0.300 0.000 0.998 20 I CA -0.026 61.525 61.300 0.419 0.000 1.267 20 I CB 0.983 39.115 38.000 0.221 0.000 1.386 20 I HN 0.660 nan 8.210 nan 0.000 0.476 21 G N 5.669 114.419 108.800 -0.083 0.000 2.630 21 G HA2 0.717 4.677 3.960 -0.000 0.000 0.296 21 G HA3 0.717 4.677 3.960 -0.000 0.000 0.296 21 G C -1.852 172.723 174.900 -0.541 0.000 1.285 21 G CA -0.469 44.051 45.100 -0.967 0.000 0.958 21 G HN 0.406 nan 8.290 nan 0.000 0.479 22 L N -0.167 120.614 121.223 -0.736 0.000 2.436 22 L HA 0.566 4.906 4.340 -0.000 0.000 0.268 22 L C -0.899 175.788 176.870 -0.304 0.000 0.974 22 L CA -0.991 53.492 54.840 -0.595 0.000 0.826 22 L CB 1.861 43.259 42.059 -1.102 0.000 1.291 22 L HN 0.660 nan 8.230 nan 0.000 0.406 23 W N 6.387 127.480 121.300 -0.345 0.000 2.238 23 W HA 0.345 5.005 4.660 -0.000 0.000 0.321 23 W C -0.911 175.499 176.519 -0.182 0.000 1.293 23 W CA -0.541 56.677 57.345 -0.212 0.000 1.204 23 W CB 1.225 30.611 29.460 -0.122 0.000 1.167 23 W HN 0.382 nan 8.180 nan 0.000 0.553 24 L N 4.506 125.668 121.223 -0.101 0.000 2.276 24 L HA 0.157 4.497 4.340 -0.000 0.000 0.286 24 L C 0.682 177.539 176.870 -0.021 0.000 1.024 24 L CA -0.086 54.709 54.840 -0.075 0.000 0.826 24 L CB 1.357 43.343 42.059 -0.121 0.000 1.211 24 L HN 0.359 nan 8.230 nan 0.000 0.422 25 S N -0.837 114.887 115.700 0.039 0.000 2.629 25 S HA -0.015 4.455 4.470 -0.000 0.000 0.236 25 S C 1.427 176.042 174.600 0.026 0.000 1.010 25 S CA 0.143 58.390 58.200 0.078 0.000 0.981 25 S CB 0.519 63.808 63.200 0.147 0.000 0.919 25 S HN 0.774 nan 8.310 nan 0.000 0.514 26 S N 1.378 117.070 115.700 -0.012 0.000 2.524 26 S HA 0.018 4.488 4.470 -0.000 0.000 0.216 26 S C 1.409 176.001 174.600 -0.013 0.000 0.987 26 S CA 1.079 59.260 58.200 -0.031 0.000 0.909 26 S CB -0.485 62.672 63.200 -0.071 0.000 0.781 26 S HN 0.735 nan 8.310 nan 0.000 0.521 27 T N -1.322 113.230 114.554 -0.004 0.000 7.679 27 T HA -0.251 4.099 4.350 -0.000 0.000 0.300 27 T C 0.254 174.969 174.700 0.025 0.000 2.098 27 T CA 1.666 63.770 62.100 0.007 0.000 3.313 27 T CB -3.102 65.774 68.868 0.013 0.000 1.898 27 T HN 1.310 nan 8.240 nan 0.000 1.144 28 T N -0.873 113.695 114.554 0.023 0.000 2.837 28 T HA 0.840 5.190 4.350 -0.000 0.000 0.285 28 T C 1.591 176.334 174.700 0.072 0.000 0.984 28 T CA -0.001 62.133 62.100 0.058 0.000 1.049 28 T CB 1.739 70.639 68.868 0.053 0.000 0.947 28 T HN 0.966 nan 8.240 nan 0.000 0.472 29 A N 2.401 125.284 122.820 0.105 0.000 2.019 29 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 29 A C 1.858 179.486 177.584 0.073 0.000 1.164 29 A CA 0.975 53.066 52.037 0.090 0.000 0.644 29 A CB -1.240 17.827 19.000 0.112 0.000 0.805 29 A HN 0.963 nan 8.150 nan 0.000 0.449 30 Y N -0.109 120.191 120.300 0.001 0.000 2.145 30 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 30 Y C 2.404 178.290 175.900 -0.024 0.000 1.145 30 Y CA 2.221 60.316 58.100 -0.008 0.000 1.148 30 Y CB -0.112 38.342 38.460 -0.009 0.000 0.981 30 Y HN 0.221 nan 8.280 nan 0.000 0.507 31 M N -0.703 118.997 119.600 0.166 0.000 2.254 31 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 31 M C 2.432 178.722 176.300 -0.016 0.000 1.066 31 M CA 1.321 56.660 55.300 0.065 0.000 1.123 31 M CB -1.800 30.805 32.600 0.009 0.000 1.388 31 M HN 0.385 nan 8.290 nan 0.000 0.425 32 A N 0.279 123.086 122.820 -0.022 0.000 1.908 32 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 32 A C 2.191 179.711 177.584 -0.105 0.000 1.181 32 A CA 2.079 54.082 52.037 -0.055 0.000 0.627 32 A CB -0.806 18.176 19.000 -0.031 0.000 0.818 32 A HN 0.581 nan 8.150 nan 0.000 0.445 33 E N -0.165 119.964 120.200 -0.119 0.000 2.051 33 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 33 E C 1.892 178.303 176.600 -0.316 0.000 0.991 33 E CA 1.403 57.673 56.400 -0.217 0.000 0.799 33 E CB -0.254 29.353 29.700 -0.156 0.000 0.748 33 E HN 0.672 nan 8.360 nan 0.000 0.449 34 I N 0.981 121.435 120.570 -0.194 0.000 2.163 34 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 34 I C 2.628 178.666 176.117 -0.133 0.000 1.085 34 I CA 1.084 62.301 61.300 -0.138 0.000 1.347 34 I CB -0.446 37.538 38.000 -0.027 0.000 1.044 34 I HN 0.200 nan 8.210 nan 0.000 0.408 35 A N 0.821 123.578 122.820 -0.106 0.000 1.940 35 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 35 A C 2.522 180.049 177.584 -0.096 0.000 1.176 35 A CA 1.880 53.871 52.037 -0.077 0.000 0.631 35 A CB -0.802 18.141 19.000 -0.095 0.000 0.814 35 A HN 0.456 nan 8.150 nan 0.000 0.446 36 A N -0.254 122.437 122.820 -0.216 0.000 2.019 36 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 36 A C 2.305 179.701 177.584 -0.313 0.000 1.164 36 A CA 2.227 54.108 52.037 -0.261 0.000 0.644 36 A CB -1.284 17.474 19.000 -0.405 0.000 0.805 36 A HN 0.818 nan 8.150 nan 0.000 0.449 37 T N -3.606 110.715 114.554 -0.389 0.000 3.035 37 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 37 T C 1.775 176.458 174.700 -0.029 0.000 1.109 37 T CA 1.505 63.484 62.100 -0.201 0.000 1.119 37 T CB -0.331 68.445 68.868 -0.154 0.000 0.900 37 T HN 0.221 nan 8.240 nan 0.000 0.503 38 S N 0.669 116.378 115.700 0.014 0.000 2.453 38 S HA 0.300 4.770 4.470 -0.000 0.000 0.231 38 S C 1.749 176.375 174.600 0.042 0.000 1.005 38 S CA 0.743 58.984 58.200 0.068 0.000 0.949 38 S CB -0.733 62.586 63.200 0.198 0.000 0.774 38 S HN 1.057 nan 8.310 nan 0.000 0.510 39 G N 0.509 109.358 108.800 0.081 0.000 2.160 39 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 39 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 39 G C -0.085 174.826 174.900 0.018 0.000 1.022 39 G CA -0.148 44.989 45.100 0.061 0.000 0.741 39 G HN 0.467 nan 8.290 nan 0.000 0.508 40 Y N 0.651 120.973 120.300 0.036 0.000 2.652 40 Y HA 0.105 4.655 4.550 -0.000 0.000 0.344 40 Y C 1.901 177.872 175.900 0.118 0.000 1.254 40 Y CA 0.702 58.830 58.100 0.047 0.000 1.480 40 Y CB 0.498 38.947 38.460 -0.019 0.000 1.345 40 Y HN 0.185 nan 8.280 nan 0.000 0.617 41 D N 1.264 121.862 120.400 0.330 0.000 2.144 41 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 41 D C 0.132 176.766 176.300 0.557 0.000 0.978 41 D CA 1.357 55.599 54.000 0.403 0.000 0.833 41 D CB 0.054 41.124 40.800 0.450 0.000 0.961 41 D HN 0.562 nan 8.370 nan 0.000 0.470 42 W N 0.082 121.560 121.300 0.297 0.000 3.083 42 W HA 0.618 5.278 4.660 -0.000 0.000 0.333 42 W C -1.886 174.694 176.519 0.102 0.000 1.217 42 W CA -1.064 56.398 57.345 0.195 0.000 1.170 42 W CB 0.558 30.148 29.460 0.215 0.000 1.437 42 W HN -0.366 nan 8.180 nan 0.000 0.557 43 L N 3.964 125.257 121.223 0.117 0.000 2.376 43 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 43 L C -0.366 176.427 176.870 -0.128 0.000 0.987 43 L CA -1.003 53.761 54.840 -0.127 0.000 0.828 43 L CB 2.055 44.061 42.059 -0.089 0.000 1.249 43 L HN 0.318 nan 8.230 nan 0.000 0.409 44 L N 5.575 126.601 121.223 -0.327 0.000 2.261 44 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 44 L C -0.255 176.311 176.870 -0.507 0.000 1.059 44 L CA -0.120 54.439 54.840 -0.469 0.000 0.816 44 L CB 0.982 42.419 42.059 -1.037 0.000 1.191 44 L HN 0.571 nan 8.230 nan 0.000 0.431 45 I N 4.992 125.362 120.570 -0.333 0.000 2.308 45 I HA 0.035 4.205 4.170 -0.000 0.000 0.293 45 I C 0.203 176.156 176.117 -0.273 0.000 1.078 45 I CA -0.096 61.056 61.300 -0.247 0.000 1.292 45 I CB 0.622 38.529 38.000 -0.154 0.000 1.423 45 I HN 0.507 nan 8.210 nan 0.000 0.493 46 D N 5.902 126.144 120.400 -0.263 0.000 2.453 46 D HA 0.142 4.782 4.640 -0.000 0.000 0.223 46 D C 1.194 177.450 176.300 -0.073 0.000 1.183 46 D CA -0.187 53.698 54.000 -0.191 0.000 0.933 46 D CB 1.121 41.889 40.800 -0.054 0.000 1.038 46 D HN 0.653 nan 8.370 nan 0.000 0.513 47 G N 2.841 111.587 108.800 -0.090 0.000 2.848 47 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.208 47 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.208 47 G C 1.058 175.917 174.900 -0.068 0.000 1.152 47 G CA -0.027 45.034 45.100 -0.066 0.000 0.789 47 G HN 0.521 nan 8.290 nan 0.000 0.531 48 E N -0.639 119.520 120.200 -0.068 0.000 2.132 48 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 48 E C 1.179 177.591 176.600 -0.313 0.000 0.951 48 E CA 0.068 56.364 56.400 -0.174 0.000 0.843 48 E CB 0.198 29.812 29.700 -0.144 0.000 0.807 48 E HN 0.431 nan 8.360 nan 0.000 0.467 49 H N -0.898 118.220 119.070 0.080 0.000 2.672 49 H HA 0.417 4.973 4.556 -0.000 0.000 0.277 49 H C -0.368 175.002 175.328 0.071 0.000 1.074 49 H CA 0.348 56.446 56.048 0.083 0.000 1.173 49 H CB 1.223 31.053 29.762 0.113 0.000 1.558 49 H HN 0.051 nan 8.280 nan 0.000 0.539 50 A N 1.982 124.873 122.820 0.119 0.000 2.356 50 A HA 0.472 4.792 4.320 -0.000 0.000 0.323 50 A C -2.295 175.305 177.584 0.027 0.000 1.119 50 A CA -1.670 50.411 52.037 0.074 0.000 0.790 50 A CB 1.361 20.402 19.000 0.068 0.000 1.273 50 A HN -0.105 nan 8.150 nan 0.000 0.452 51 P HA 0.107 nan 4.420 nan 0.000 0.220 51 P C -0.876 176.424 177.300 -0.001 0.000 1.806 51 P CA -0.143 62.961 63.100 0.006 0.000 0.976 51 P CB -0.373 31.334 31.700 0.011 0.000 1.952 52 N N 1.264 119.958 118.700 -0.010 0.000 2.472 52 N HA 0.141 4.881 4.740 -0.000 0.000 0.277 52 N C 0.896 176.393 175.510 -0.023 0.000 1.081 52 N CA 0.214 53.255 53.050 -0.015 0.000 0.973 52 N CB 1.455 39.926 38.487 -0.027 0.000 1.105 52 N HN 0.268 nan 8.380 nan 0.000 0.470 53 T N -1.159 113.382 114.554 -0.022 0.000 2.824 53 T HA 0.209 4.559 4.350 -0.000 0.000 0.277 53 T C 1.564 176.237 174.700 -0.046 0.000 0.975 53 T CA -0.600 61.481 62.100 -0.032 0.000 0.966 53 T CB 0.734 69.585 68.868 -0.029 0.000 1.054 53 T HN 0.261 nan 8.240 nan 0.000 0.533 54 I N 0.664 121.204 120.570 -0.049 0.000 2.454 54 I HA -0.095 4.075 4.170 -0.000 0.000 0.254 54 I C 2.446 178.515 176.117 -0.081 0.000 1.156 54 I CA 1.406 62.676 61.300 -0.050 0.000 1.433 54 I CB -0.667 37.306 38.000 -0.044 0.000 1.082 54 I HN 0.576 nan 8.210 nan 0.000 0.432 55 Q N 0.102 119.819 119.800 -0.138 0.000 2.123 55 Q HA -0.151 4.189 4.340 -0.000 0.000 0.199 55 Q C 1.774 177.505 176.000 -0.448 0.000 0.966 55 Q CA 1.380 56.996 55.803 -0.311 0.000 0.845 55 Q CB -0.322 28.276 28.738 -0.234 0.000 0.907 55 Q HN 0.561 nan 8.270 nan 0.000 0.439 56 D N 0.772 121.069 120.400 -0.171 0.000 2.117 56 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 56 D C 2.154 178.424 176.300 -0.049 0.000 0.987 56 D CA 0.734 54.697 54.000 -0.061 0.000 0.829 56 D CB -0.115 40.685 40.800 0.001 0.000 0.961 56 D HN 0.215 nan 8.370 nan 0.000 0.460 57 L N -0.221 120.972 121.223 -0.049 0.000 2.046 57 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 57 L C 2.540 179.408 176.870 -0.004 0.000 1.077 57 L CA 1.040 55.863 54.840 -0.028 0.000 0.747 57 L CB -0.569 41.473 42.059 -0.029 0.000 0.896 57 L HN 0.034 nan 8.230 nan 0.000 0.432 58 Y N 0.559 120.766 120.300 -0.155 0.000 2.128 58 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 58 Y C 2.674 178.574 175.900 -0.001 0.000 1.154 58 Y CA 2.012 60.048 58.100 -0.106 0.000 1.149 58 Y CB -0.334 38.023 38.460 -0.172 0.000 0.976 58 Y HN 0.235 nan 8.280 nan 0.000 0.505 59 H N -1.471 117.703 119.070 0.174 0.000 2.423 59 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 59 H C 2.126 177.466 175.328 0.021 0.000 1.075 59 H CA 1.097 57.201 56.048 0.094 0.000 1.342 59 H CB -0.022 29.805 29.762 0.110 0.000 1.395 59 H HN 0.443 nan 8.280 nan 0.000 0.530 60 Q N 0.521 120.388 119.800 0.111 0.000 2.119 60 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 60 Q C 2.236 178.235 176.000 -0.002 0.000 0.972 60 Q CA 0.870 56.697 55.803 0.039 0.000 0.847 60 Q CB 0.115 28.855 28.738 0.005 0.000 0.903 60 Q HN 0.496 nan 8.270 nan 0.000 0.433 61 L N 0.307 121.502 121.223 -0.046 0.000 2.093 61 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 61 L C 2.374 179.200 176.870 -0.073 0.000 1.085 61 L CA 1.233 56.023 54.840 -0.084 0.000 0.755 61 L CB -0.376 41.588 42.059 -0.159 0.000 0.904 61 L HN 0.307 nan 8.230 nan 0.000 0.435 62 Q N -0.319 119.430 119.800 -0.085 0.000 2.124 62 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 62 Q C 2.430 178.444 176.000 0.023 0.000 0.977 62 Q CA 1.521 57.301 55.803 -0.038 0.000 0.850 62 Q CB -0.205 28.534 28.738 0.001 0.000 0.901 62 Q HN 0.557 nan 8.270 nan 0.000 0.429 63 A N 0.744 123.591 122.820 0.044 0.000 1.898 63 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 63 A C 2.236 179.904 177.584 0.139 0.000 1.181 63 A CA 1.616 53.695 52.037 0.070 0.000 0.620 63 A CB -0.659 18.364 19.000 0.039 0.000 0.819 63 A HN 0.332 nan 8.150 nan 0.000 0.442 64 V N -3.118 116.860 119.914 0.108 0.000 3.306 64 V HA 0.276 4.396 4.120 -0.000 0.000 0.264 64 V C 2.269 178.492 176.094 0.215 0.000 1.149 64 V CA 1.069 63.479 62.300 0.183 0.000 1.143 64 V CB -1.058 30.812 31.823 0.078 0.000 0.767 64 V HN 0.487 nan 8.190 nan 0.000 0.476 65 A N 2.138 125.018 122.820 0.101 0.000 1.917 65 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 65 A C 0.948 178.536 177.584 0.008 0.000 1.182 65 A CA 2.254 54.315 52.037 0.040 0.000 0.633 65 A CB -1.972 17.030 19.000 0.003 0.000 0.819 65 A HN 0.719 nan 8.150 nan 0.000 0.448 66 P HA 0.077 nan 4.420 nan 0.000 0.249 66 P C -0.380 176.727 177.300 -0.321 0.000 1.229 66 P CA 0.402 63.356 63.100 -0.244 0.000 0.788 66 P CB -0.088 31.380 31.700 -0.387 0.000 1.072 67 Y N -0.498 119.810 120.300 0.015 0.000 2.458 67 Y HA 0.515 5.065 4.550 -0.000 0.000 0.322 67 Y C 2.069 177.992 175.900 0.039 0.000 1.259 67 Y CA -0.649 57.467 58.100 0.025 0.000 1.302 67 Y CB 0.398 38.873 38.460 0.026 0.000 1.314 67 Y HN -0.251 nan 8.280 nan 0.000 0.509 68 A N -0.011 122.943 122.820 0.224 0.000 2.016 68 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 68 A C 0.916 178.601 177.584 0.168 0.000 1.162 68 A CA 0.438 52.568 52.037 0.154 0.000 0.662 68 A CB -0.668 18.410 19.000 0.129 0.000 0.812 68 A HN 0.560 nan 8.150 nan 0.000 0.450 69 S N 1.799 117.613 115.700 0.190 0.000 2.537 69 S HA 0.231 4.701 4.470 -0.000 0.000 0.286 69 S C -0.101 174.607 174.600 0.180 0.000 1.299 69 S CA -0.205 58.112 58.200 0.195 0.000 1.067 69 S CB 0.405 63.707 63.200 0.171 0.000 0.864 69 S HN 0.455 nan 8.310 nan 0.000 0.494 70 Q N 3.622 123.554 119.800 0.219 0.000 2.256 70 Q HA 0.367 4.707 4.340 -0.000 0.000 0.254 70 Q C -2.331 173.733 176.000 0.106 0.000 0.916 70 Q CA -2.407 53.496 55.803 0.167 0.000 0.932 70 Q CB 0.877 29.746 28.738 0.220 0.000 1.207 70 Q HN 0.389 nan 8.270 nan 0.000 0.426 71 P HA 0.252 nan 4.420 nan 0.000 0.284 71 P C -0.724 176.496 177.300 -0.134 0.000 1.253 71 P CA -0.375 62.703 63.100 -0.038 0.000 0.800 71 P CB 1.195 32.867 31.700 -0.047 0.000 0.961 72 V N 4.501 124.328 119.914 -0.146 0.000 2.588 72 V HA 0.365 4.485 4.120 -0.000 0.000 0.304 72 V C 0.313 176.286 176.094 -0.203 0.000 1.042 72 V CA -0.714 61.441 62.300 -0.242 0.000 0.877 72 V CB 2.058 33.714 31.823 -0.278 0.000 0.996 72 V HN 0.433 nan 8.190 nan 0.000 0.425 73 I N 4.381 124.834 120.570 -0.195 0.000 2.377 73 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 73 I C 0.134 176.146 176.117 -0.175 0.000 0.987 73 I CA -0.444 60.753 61.300 -0.171 0.000 1.185 73 I CB 1.756 39.680 38.000 -0.127 0.000 1.341 73 I HN 0.637 nan 8.210 nan 0.000 0.455 74 R N 8.685 129.073 120.500 -0.185 0.000 2.246 74 R HA 0.447 4.787 4.340 -0.000 0.000 0.332 74 R C -2.555 173.682 176.300 -0.105 0.000 0.974 74 R CA -1.369 54.642 56.100 -0.149 0.000 0.837 74 R CB 1.498 31.696 30.300 -0.170 0.000 1.145 74 R HN 0.314 nan 8.270 nan 0.000 0.467 75 P HA 0.016 nan 4.420 nan 0.000 0.277 75 P C 0.626 177.887 177.300 -0.065 0.000 1.271 75 P CA -0.379 62.681 63.100 -0.067 0.000 0.795 75 P CB 1.034 32.700 31.700 -0.056 0.000 1.101 76 V N -0.626 119.249 119.914 -0.064 0.000 2.490 76 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 76 V C 1.244 177.299 176.094 -0.065 0.000 1.061 76 V CA 1.963 64.216 62.300 -0.078 0.000 1.064 76 V CB -1.414 30.367 31.823 -0.070 0.000 0.670 76 V HN 0.770 nan 8.190 nan 0.000 0.461 77 E N -1.218 118.956 120.200 -0.043 0.000 2.423 77 E HA 0.513 4.863 4.350 -0.000 0.000 0.280 77 E C 0.035 176.622 176.600 -0.022 0.000 1.030 77 E CA -0.338 56.045 56.400 -0.027 0.000 0.812 77 E CB 1.219 30.908 29.700 -0.019 0.000 1.313 77 E HN -0.027 nan 8.360 nan 0.000 0.456 78 G N 0.959 109.752 108.800 -0.012 0.000 3.574 78 G HA2 0.210 4.170 3.960 -0.000 0.000 0.262 78 G HA3 0.210 4.170 3.960 -0.000 0.000 0.262 78 G C 0.157 175.051 174.900 -0.010 0.000 1.231 78 G CA 0.092 45.184 45.100 -0.013 0.000 1.608 78 G HN 0.490 nan 8.290 nan 0.000 0.628 79 S N -0.788 114.905 115.700 -0.012 0.000 2.632 79 S HA 0.300 4.770 4.470 -0.000 0.000 0.267 79 S C 1.420 176.013 174.600 -0.012 0.000 1.276 79 S CA -0.551 57.644 58.200 -0.009 0.000 0.998 79 S CB 2.226 65.421 63.200 -0.009 0.000 0.953 79 S HN 0.299 nan 8.310 nan 0.000 0.547 80 K N 1.350 121.745 120.400 -0.008 0.000 2.020 80 K HA -0.079 4.241 4.320 -0.000 0.000 0.212 80 K C -0.783 175.812 176.600 -0.009 0.000 1.050 80 K CA 1.762 58.044 56.287 -0.008 0.000 0.929 80 K CB -1.195 31.304 32.500 -0.001 0.000 0.714 80 K HN 0.587 nan 8.250 nan 0.000 0.443 81 P HA -0.129 nan 4.420 nan 0.000 0.217 81 P C 1.428 178.721 177.300 -0.012 0.000 1.151 81 P CA 1.257 64.354 63.100 -0.006 0.000 0.828 81 P CB -0.020 31.677 31.700 -0.005 0.000 0.788 82 L N -1.057 120.156 121.223 -0.017 0.000 2.109 82 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 82 L C 2.748 179.602 176.870 -0.027 0.000 1.086 82 L CA 1.015 55.841 54.840 -0.023 0.000 0.760 82 L CB -0.738 41.305 42.059 -0.026 0.000 0.910 82 L HN -0.156 nan 8.230 nan 0.000 0.437 83 I N 0.109 120.662 120.570 -0.028 0.000 2.226 83 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 83 I C 2.711 178.807 176.117 -0.034 0.000 1.100 83 I CA 1.253 62.532 61.300 -0.036 0.000 1.374 83 I CB -0.269 37.708 38.000 -0.039 0.000 1.057 83 I HN 0.254 nan 8.210 nan 0.000 0.413 84 K N 0.975 121.361 120.400 -0.025 0.000 2.044 84 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 84 K C 2.143 178.737 176.600 -0.011 0.000 1.049 84 K CA 1.790 58.068 56.287 -0.014 0.000 0.927 84 K CB -0.107 32.393 32.500 0.000 0.000 0.713 84 K HN 0.351 nan 8.250 nan 0.000 0.443 85 Q N 0.069 119.862 119.800 -0.013 0.000 2.050 85 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 85 Q C 2.211 178.206 176.000 -0.008 0.000 0.980 85 Q CA 2.012 57.809 55.803 -0.011 0.000 0.840 85 Q CB -0.086 28.642 28.738 -0.016 0.000 0.898 85 Q HN 0.444 nan 8.270 nan 0.000 0.424 86 V N -1.998 117.904 119.914 -0.020 0.000 2.548 86 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 86 V C 2.028 178.107 176.094 -0.026 0.000 1.055 86 V CA 1.118 63.404 62.300 -0.023 0.000 1.065 86 V CB -0.711 31.086 31.823 -0.042 0.000 0.681 86 V HN 0.234 nan 8.190 nan 0.000 0.462 87 L N 0.169 121.374 121.223 -0.030 0.000 2.093 87 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 87 L C 2.500 179.362 176.870 -0.013 0.000 1.085 87 L CA 1.850 56.675 54.840 -0.025 0.000 0.755 87 L CB -0.736 41.299 42.059 -0.040 0.000 0.904 87 L HN 0.301 nan 8.230 nan 0.000 0.435 88 D N 0.319 120.711 120.400 -0.014 0.000 2.224 88 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 88 D C 1.996 178.268 176.300 -0.046 0.000 0.965 88 D CA 1.021 54.999 54.000 -0.036 0.000 0.852 88 D CB 0.056 40.844 40.800 -0.020 0.000 0.947 88 D HN 0.507 nan 8.370 nan 0.000 0.494 89 I N -3.464 117.116 120.570 0.017 0.000 3.564 89 I HA 0.250 4.420 4.170 -0.000 0.000 0.294 89 I C 1.148 177.245 176.117 -0.034 0.000 1.289 89 I CA 0.573 61.931 61.300 0.096 0.000 1.325 89 I CB -0.099 38.056 38.000 0.258 0.000 1.039 89 I HN -0.019 nan 8.210 nan 0.000 0.474 90 G N 1.409 110.169 108.800 -0.067 0.000 2.131 90 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.223 90 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.223 90 G C 0.340 175.202 174.900 -0.062 0.000 0.990 90 G CA -0.151 44.900 45.100 -0.082 0.000 0.671 90 G HN 0.909 nan 8.290 nan 0.000 0.521 91 A N 0.019 122.804 122.820 -0.058 0.000 2.438 91 A HA 0.604 4.924 4.320 -0.000 0.000 0.280 91 A C 1.129 178.674 177.584 -0.065 0.000 1.160 91 A CA 0.847 52.842 52.037 -0.070 0.000 0.821 91 A CB 0.191 19.146 19.000 -0.076 0.000 1.101 91 A HN 0.553 nan 8.150 nan 0.000 0.515 92 Q N 1.175 120.934 119.800 -0.068 0.000 2.356 92 Q HA 0.064 4.404 4.340 -0.000 0.000 0.205 92 Q C -0.394 175.549 176.000 -0.094 0.000 0.901 92 Q CA 0.649 56.417 55.803 -0.059 0.000 0.938 92 Q CB 0.574 29.293 28.738 -0.031 0.000 1.081 92 Q HN 0.712 nan 8.270 nan 0.000 0.517 93 T N 1.151 115.617 114.554 -0.147 0.000 2.881 93 T HA 0.502 4.852 4.350 -0.000 0.000 0.291 93 T C -0.820 173.740 174.700 -0.233 0.000 0.990 93 T CA -0.452 61.513 62.100 -0.225 0.000 0.976 93 T CB 1.127 69.753 68.868 -0.403 0.000 0.970 93 T HN 0.016 nan 8.240 nan 0.000 0.438 94 L N 3.385 124.491 121.223 -0.195 0.000 2.346 94 L HA 0.670 5.010 4.340 -0.000 0.000 0.274 94 L C -0.892 175.878 176.870 -0.166 0.000 1.007 94 L CA -1.262 53.480 54.840 -0.164 0.000 0.818 94 L CB 1.857 43.849 42.059 -0.113 0.000 1.284 94 L HN 0.387 nan 8.230 nan 0.000 0.424 95 L N 4.573 125.701 121.223 -0.158 0.000 2.294 95 L HA 0.512 4.852 4.340 -0.000 0.000 0.283 95 L C -0.719 176.103 176.870 -0.080 0.000 1.015 95 L CA -0.111 54.655 54.840 -0.124 0.000 0.831 95 L CB 0.957 42.907 42.059 -0.182 0.000 1.217 95 L HN 0.309 nan 8.230 nan 0.000 0.420 96 I N 7.804 128.357 120.570 -0.029 0.000 2.321 96 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 96 I C -2.143 173.991 176.117 0.028 0.000 0.998 96 I CA -2.248 59.047 61.300 -0.009 0.000 1.227 96 I CB 1.210 39.209 38.000 -0.001 0.000 1.368 96 I HN 0.448 nan 8.210 nan 0.000 0.466 97 P HA 0.291 nan 4.420 nan 0.000 0.276 97 P C -0.184 177.160 177.300 0.072 0.000 1.244 97 P CA -0.450 62.693 63.100 0.071 0.000 0.801 97 P CB 0.922 32.665 31.700 0.071 0.000 1.006 98 M N -1.973 117.685 119.600 0.096 0.000 2.353 98 M HA -0.143 4.336 4.480 -0.000 0.000 0.202 98 M C -0.693 175.647 176.300 0.067 0.000 0.434 98 M CA 0.333 55.682 55.300 0.081 0.000 0.477 98 M CB -2.253 30.387 32.600 0.066 0.000 1.592 98 M HN 0.008 nan 8.290 nan 0.000 0.895 99 V N 1.066 121.026 119.914 0.077 0.000 2.339 99 V HA 0.098 4.218 4.120 -0.000 0.000 0.261 99 V C 0.863 176.995 176.094 0.065 0.000 1.058 99 V CA 0.107 62.446 62.300 0.065 0.000 0.897 99 V CB 1.170 33.035 31.823 0.070 0.000 1.052 99 V HN 0.310 nan 8.190 nan 0.000 0.480 100 D N 2.165 122.596 120.400 0.051 0.000 2.355 100 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 100 D C 1.099 177.423 176.300 0.040 0.000 1.010 100 D CA 0.778 54.806 54.000 0.047 0.000 0.875 100 D CB 0.841 41.665 40.800 0.040 0.000 0.966 100 D HN 0.701 nan 8.370 nan 0.000 0.512 101 T N -3.624 110.952 114.554 0.036 0.000 2.883 101 T HA 0.656 5.006 4.350 -0.000 0.000 0.296 101 T C 0.998 175.717 174.700 0.031 0.000 1.117 101 T CA -0.353 61.765 62.100 0.031 0.000 1.006 101 T CB 2.039 70.922 68.868 0.025 0.000 1.191 101 T HN -0.182 nan 8.240 nan 0.000 0.508 102 A N 0.359 123.196 122.820 0.027 0.000 1.969 102 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 102 A C 2.125 179.723 177.584 0.023 0.000 1.169 102 A CA 2.006 54.058 52.037 0.026 0.000 0.635 102 A CB -1.070 17.944 19.000 0.023 0.000 0.810 102 A HN 0.963 nan 8.150 nan 0.000 0.445 103 E N 0.321 120.533 120.200 0.020 0.000 2.077 103 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 103 E C 2.080 178.690 176.600 0.018 0.000 0.989 103 E CA 1.890 58.301 56.400 0.018 0.000 0.800 103 E CB -0.394 29.315 29.700 0.016 0.000 0.746 103 E HN 0.708 nan 8.360 nan 0.000 0.452 104 Q N -0.414 119.398 119.800 0.021 0.000 2.084 104 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 104 Q C 2.189 178.202 176.000 0.021 0.000 0.978 104 Q CA 1.532 57.347 55.803 0.021 0.000 0.844 104 Q CB -0.260 28.493 28.738 0.025 0.000 0.898 104 Q HN 0.404 nan 8.270 nan 0.000 0.426 105 A N 1.215 124.050 122.820 0.025 0.000 1.877 105 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 105 A C 1.988 179.583 177.584 0.018 0.000 1.186 105 A CA 1.399 53.452 52.037 0.026 0.000 0.620 105 A CB -0.426 18.594 19.000 0.033 0.000 0.822 105 A HN 0.216 nan 8.150 nan 0.000 0.443 106 R N -0.677 119.834 120.500 0.018 0.000 2.091 106 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 106 R C 2.476 178.783 176.300 0.012 0.000 1.136 106 R CA 1.834 57.943 56.100 0.015 0.000 0.959 106 R CB -0.340 29.970 30.300 0.017 0.000 0.856 106 R HN 0.694 nan 8.270 nan 0.000 0.437 107 Q N -0.139 119.668 119.800 0.011 0.000 2.119 107 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 107 Q C 2.175 178.177 176.000 0.002 0.000 0.972 107 Q CA 1.297 57.105 55.803 0.008 0.000 0.847 107 Q CB 0.068 28.812 28.738 0.009 0.000 0.903 107 Q HN 0.164 nan 8.270 nan 0.000 0.433 108 V N -0.009 119.906 119.914 0.002 0.000 2.295 108 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 108 V C 2.172 178.257 176.094 -0.015 0.000 1.049 108 V CA 1.405 63.701 62.300 -0.006 0.000 1.024 108 V CB -0.388 31.435 31.823 0.000 0.000 0.648 108 V HN 0.195 nan 8.190 nan 0.000 0.447 109 V N -0.413 119.495 119.914 -0.010 0.000 2.343 109 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 109 V C 2.667 178.748 176.094 -0.021 0.000 1.051 109 V CA 2.372 64.660 62.300 -0.019 0.000 1.036 109 V CB -0.714 31.104 31.823 -0.009 0.000 0.654 109 V HN 0.619 nan 8.190 nan 0.000 0.451 110 S N -0.020 115.677 115.700 -0.005 0.000 2.382 110 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 110 S C 2.071 176.663 174.600 -0.014 0.000 1.027 110 S CA 1.510 59.712 58.200 0.003 0.000 0.991 110 S CB -0.338 62.870 63.200 0.014 0.000 0.823 110 S HN 0.628 nan 8.310 nan 0.000 0.469 111 A N 0.445 123.251 122.820 -0.022 0.000 2.070 111 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 111 A C 2.211 179.752 177.584 -0.071 0.000 1.159 111 A CA 1.940 53.956 52.037 -0.034 0.000 0.656 111 A CB -0.999 17.985 19.000 -0.027 0.000 0.800 111 A HN 0.756 nan 8.150 nan 0.000 0.453 112 T N -3.345 111.157 114.554 -0.087 0.000 3.086 112 T HA 0.303 4.653 4.350 -0.000 0.000 0.250 112 T C 0.645 175.220 174.700 -0.209 0.000 1.074 112 T CA -0.307 61.711 62.100 -0.138 0.000 0.988 112 T CB -0.039 68.763 68.868 -0.110 0.000 0.988 112 T HN 0.385 nan 8.240 nan 0.000 0.530 113 R N 0.294 120.695 120.500 -0.165 0.000 2.599 113 R HA 0.532 4.872 4.340 -0.000 0.000 0.295 113 R C -1.231 175.012 176.300 -0.096 0.000 0.963 113 R CA -0.880 55.128 56.100 -0.154 0.000 0.883 113 R CB 1.139 31.419 30.300 -0.034 0.000 1.171 113 R HN 0.162 nan 8.270 nan 0.000 0.450 114 Y N 2.021 122.353 120.300 0.053 0.000 2.457 114 Y HA 0.089 4.639 4.550 -0.000 0.000 0.341 114 Y C -1.712 174.254 175.900 0.109 0.000 1.240 114 Y CA -1.623 56.521 58.100 0.073 0.000 1.437 114 Y CB -0.090 38.411 38.460 0.067 0.000 1.328 114 Y HN 0.376 nan 8.280 nan 0.000 0.588 115 P HA 0.028 nan 4.420 nan 0.000 0.269 115 P C -1.970 175.417 177.300 0.145 0.000 1.209 115 P CA -0.853 62.335 63.100 0.147 0.000 0.776 115 P CB 0.412 32.168 31.700 0.093 0.000 0.876 116 P HA 0.047 nan 4.420 nan 0.000 0.252 116 P C 0.688 177.898 177.300 -0.150 0.000 1.218 116 P CA 0.763 63.793 63.100 -0.118 0.000 0.807 116 P CB 0.113 31.667 31.700 -0.244 0.000 1.072 117 Y N 0.724 121.044 120.300 0.034 0.000 2.242 117 Y HA 0.087 4.637 4.550 -0.000 0.000 0.291 117 Y C 2.017 177.925 175.900 0.013 0.000 1.137 117 Y CA 1.274 59.386 58.100 0.020 0.000 1.181 117 Y CB -0.693 37.776 38.460 0.016 0.000 0.989 117 Y HN -0.005 nan 8.280 nan 0.000 0.527 118 G N -0.908 107.994 108.800 0.170 0.000 3.243 118 G HA2 0.470 4.430 3.960 -0.000 0.000 0.248 118 G HA3 0.470 4.430 3.960 -0.000 0.000 0.248 118 G C -0.295 174.648 174.900 0.072 0.000 1.267 118 G CA -0.516 44.638 45.100 0.089 0.000 0.906 118 G HN 0.103 nan 8.290 nan 0.000 0.592 119 E N -0.850 119.377 120.200 0.046 0.000 2.715 119 E HA 0.138 4.488 4.350 -0.000 0.000 0.224 119 E C 0.605 177.233 176.600 0.047 0.000 0.962 119 E CA -0.417 56.010 56.400 0.045 0.000 1.145 119 E CB 1.195 30.910 29.700 0.026 0.000 1.083 119 E HN 0.301 nan 8.360 nan 0.000 0.506 120 R N 1.492 122.008 120.500 0.026 0.000 2.484 120 R HA 0.106 4.446 4.340 -0.000 0.000 0.293 120 R C 0.255 176.655 176.300 0.166 0.000 1.023 120 R CA 0.200 56.302 56.100 0.004 0.000 1.037 120 R CB 0.393 30.548 30.300 -0.241 0.000 0.951 120 R HN 0.043 nan 8.270 nan 0.000 0.418 121 G N 2.840 111.724 108.800 0.139 0.000 2.442 121 G HA2 0.270 4.230 3.960 -0.000 0.000 0.249 121 G HA3 0.270 4.230 3.960 -0.000 0.000 0.249 121 G C -0.342 174.724 174.900 0.277 0.000 1.263 121 G CA -0.678 44.522 45.100 0.167 0.000 0.846 121 G HN 0.474 nan 8.290 nan 0.000 0.555 122 V N 1.553 121.580 119.914 0.188 0.000 2.649 122 V HA 0.667 4.787 4.120 -0.000 0.000 0.292 122 V C 1.241 177.369 176.094 0.056 0.000 1.055 122 V CA 1.050 63.400 62.300 0.083 0.000 1.023 122 V CB 1.184 32.942 31.823 -0.108 0.000 0.992 122 V HN 1.351 nan 8.190 nan 0.000 0.480 123 G N 2.268 111.090 108.800 0.036 0.000 4.199 123 G HA2 0.081 4.041 3.960 -0.000 0.000 0.220 123 G HA3 0.081 4.041 3.960 -0.000 0.000 0.220 123 G C 0.796 175.670 174.900 -0.043 0.000 0.841 123 G CA 0.499 45.600 45.100 0.001 0.000 0.973 123 G HN 0.996 nan 8.290 nan 0.000 0.743 124 A N 1.233 124.021 122.820 -0.054 0.000 2.019 124 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 124 A C 2.601 179.975 177.584 -0.351 0.000 1.164 124 A CA 2.658 54.544 52.037 -0.253 0.000 0.644 124 A CB -0.548 18.185 19.000 -0.444 0.000 0.805 124 A HN 1.410 nan 8.150 nan 0.000 0.449 125 S N -0.287 115.285 115.700 -0.213 0.000 2.474 125 S HA -0.019 4.451 4.470 -0.000 0.000 0.235 125 S C 1.049 175.585 174.600 -0.106 0.000 0.997 125 S CA 1.090 59.193 58.200 -0.161 0.000 0.949 125 S CB -0.721 62.437 63.200 -0.070 0.000 0.766 125 S HN 1.137 nan 8.310 nan 0.000 0.517 126 V N -2.428 117.432 119.914 -0.090 0.000 2.940 126 V HA 0.888 5.007 4.120 -0.000 0.000 0.366 126 V C 0.033 176.125 176.094 -0.005 0.000 1.353 126 V CA -0.393 61.934 62.300 0.044 0.000 1.232 126 V CB -0.759 31.109 31.823 0.075 0.000 1.278 126 V HN 0.618 nan 8.190 nan 0.000 0.546 127 A N 0.398 122.991 122.820 -0.379 0.000 2.564 127 A HA 0.750 5.070 4.320 -0.000 0.000 0.288 127 A C 0.764 177.609 177.584 -1.232 0.000 1.164 127 A CA -0.373 51.364 52.037 -0.500 0.000 0.712 127 A CB 1.371 20.225 19.000 -0.243 0.000 1.303 127 A HN 0.170 nan 8.150 nan 0.000 0.418 128 R N -0.345 119.594 120.500 -0.936 0.000 2.152 128 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 128 R C 1.952 177.834 176.300 -0.697 0.000 1.117 128 R CA 1.945 57.365 56.100 -1.134 0.000 0.981 128 R CB -0.383 29.731 30.300 -0.310 0.000 0.870 128 R HN 0.846 nan 8.270 nan 0.000 0.451 129 A N 0.647 123.170 122.820 -0.496 0.000 1.917 129 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 129 A C 2.038 179.301 177.584 -0.535 0.000 1.182 129 A CA 1.927 53.726 52.037 -0.397 0.000 0.633 129 A CB -0.590 18.200 19.000 -0.351 0.000 0.819 129 A HN 0.485 nan 8.150 nan 0.000 0.448 130 A N -2.015 120.358 122.820 -0.745 0.000 2.460 130 A HA 0.399 4.719 4.320 -0.000 0.000 0.258 130 A C 0.666 178.051 177.584 -0.330 0.000 1.300 130 A CA -0.199 51.495 52.037 -0.572 0.000 0.913 130 A CB -0.041 18.561 19.000 -0.662 0.000 1.031 130 A HN 0.313 nan 8.150 nan 0.000 0.512 131 R N -0.810 119.421 120.500 -0.448 0.000 3.322 131 R HA -0.194 4.146 4.340 -0.000 0.000 0.253 131 R C -0.674 175.645 176.300 0.032 0.000 0.987 131 R CA 0.835 56.770 56.100 -0.275 0.000 0.666 131 R CB -2.695 27.617 30.300 0.020 0.000 1.072 131 R HN 0.894 nan 8.270 nan 0.000 0.447 132 W N -1.542 119.732 121.300 -0.044 0.000 5.121 132 W HA -0.295 4.365 4.660 -0.000 0.000 0.372 132 W C 1.173 177.676 176.519 -0.027 0.000 1.394 132 W CA 1.392 58.718 57.345 -0.032 0.000 0.885 132 W CB -2.201 27.253 29.460 -0.010 0.000 2.520 132 W HN 0.849 nan 8.180 nan 0.000 1.455 133 G N -1.437 107.382 108.800 0.031 0.000 2.194 133 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.236 133 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.236 133 G C 1.023 175.955 174.900 0.054 0.000 0.987 133 G CA 0.506 45.629 45.100 0.038 0.000 0.635 133 G HN 0.251 nan 8.290 nan 0.000 0.520 134 R N -0.006 120.538 120.500 0.074 0.000 2.148 134 R HA 0.245 4.585 4.340 -0.000 0.000 0.223 134 R C 1.364 177.697 176.300 0.055 0.000 1.088 134 R CA 0.659 56.802 56.100 0.072 0.000 0.985 134 R CB -0.080 30.278 30.300 0.097 0.000 0.880 134 R HN 0.446 nan 8.270 nan 0.000 0.451 135 I N 2.672 123.270 120.570 0.045 0.000 2.363 135 I HA 0.043 4.213 4.170 -0.000 0.000 0.292 135 I C -0.014 176.155 176.117 0.087 0.000 1.075 135 I CA -0.228 61.116 61.300 0.073 0.000 1.333 135 I CB 0.081 38.149 38.000 0.113 0.000 1.415 135 I HN 0.159 nan 8.210 nan 0.000 0.502 136 E N 5.875 126.118 120.200 0.071 0.000 2.313 136 E HA 0.189 4.539 4.350 -0.000 0.000 0.276 136 E C -0.023 176.619 176.600 0.071 0.000 1.031 136 E CA -0.328 56.109 56.400 0.062 0.000 0.857 136 E CB 0.277 30.002 29.700 0.042 0.000 1.040 136 E HN 0.477 nan 8.360 nan 0.000 0.408 137 N N 1.347 120.089 118.700 0.069 0.000 2.738 137 N HA -0.294 4.446 4.740 -0.000 0.000 0.249 137 N C 0.003 175.559 175.510 0.077 0.000 1.047 137 N CA 0.102 53.187 53.050 0.058 0.000 0.707 137 N CB -1.125 37.378 38.487 0.026 0.000 0.937 137 N HN 0.569 nan 8.380 nan 0.000 0.545 138 Y N 0.713 121.012 120.300 -0.000 0.000 2.114 138 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 138 Y C 2.091 178.020 175.900 0.050 0.000 1.165 138 Y CA 2.260 60.369 58.100 0.016 0.000 1.148 138 Y CB -0.077 38.388 38.460 0.009 0.000 0.972 138 Y HN 0.353 nan 8.280 nan 0.000 0.504 139 M N -0.521 119.101 119.600 0.036 0.000 2.213 139 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 139 M C 2.361 178.630 176.300 -0.052 0.000 1.062 139 M CA 1.535 56.830 55.300 -0.009 0.000 1.105 139 M CB -0.405 32.180 32.600 -0.025 0.000 1.385 139 M HN 0.432 nan 8.290 nan 0.000 0.417 140 A N -0.299 122.490 122.820 -0.052 0.000 2.014 140 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 140 A C 2.019 179.547 177.584 -0.094 0.000 1.163 140 A CA 1.136 53.139 52.037 -0.056 0.000 0.652 140 A CB -0.337 18.646 19.000 -0.028 0.000 0.808 140 A HN 0.538 nan 8.150 nan 0.000 0.449 141 Q N -1.112 118.608 119.800 -0.133 0.000 2.339 141 Q HA 0.039 4.379 4.340 -0.000 0.000 0.205 141 Q C 2.006 177.879 176.000 -0.211 0.000 0.925 141 Q CA 0.825 56.544 55.803 -0.139 0.000 0.898 141 Q CB 0.036 28.712 28.738 -0.102 0.000 1.013 141 Q HN 0.480 nan 8.270 nan 0.000 0.504 142 V N 1.686 121.388 119.914 -0.353 0.000 2.358 142 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 142 V C 1.511 177.461 176.094 -0.241 0.000 1.047 142 V CA 1.847 63.886 62.300 -0.434 0.000 1.035 142 V CB -0.275 31.101 31.823 -0.744 0.000 0.658 142 V HN 0.364 nan 8.190 nan 0.000 0.452 143 N N 0.500 119.084 118.700 -0.194 0.000 2.149 143 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 143 N C 1.576 177.014 175.510 -0.121 0.000 1.019 143 N CA 1.916 54.874 53.050 -0.153 0.000 0.857 143 N CB -0.641 37.756 38.487 -0.149 0.000 0.997 143 N HN 0.623 nan 8.380 nan 0.000 0.426 144 D N -0.416 119.917 120.400 -0.111 0.000 2.264 144 D HA 0.045 4.685 4.640 -0.000 0.000 0.208 144 D C 0.815 177.072 176.300 -0.071 0.000 0.966 144 D CA 0.711 54.661 54.000 -0.084 0.000 0.864 144 D CB 0.077 40.833 40.800 -0.073 0.000 0.933 144 D HN 0.034 nan 8.370 nan 0.000 0.499 145 S N -1.024 114.628 115.700 -0.080 0.000 2.539 145 S HA 0.258 4.728 4.470 -0.000 0.000 0.221 145 S C 0.358 174.926 174.600 -0.052 0.000 0.987 145 S CA -0.366 57.801 58.200 -0.055 0.000 0.929 145 S CB 0.602 63.776 63.200 -0.044 0.000 0.832 145 S HN 0.174 nan 8.310 nan 0.000 0.492 146 L N 1.294 122.473 121.223 -0.073 0.000 2.295 146 L HA 0.494 4.834 4.340 -0.000 0.000 0.285 146 L C -0.416 176.414 176.870 -0.066 0.000 1.035 146 L CA -0.565 54.231 54.840 -0.074 0.000 0.806 146 L CB 1.414 43.415 42.059 -0.096 0.000 1.214 146 L HN 0.165 nan 8.230 nan 0.000 0.426 147 C N 5.480 124.741 119.300 -0.065 0.000 2.340 147 C HA 0.647 5.107 4.460 -0.000 0.000 0.323 147 C C -0.528 174.406 174.990 -0.093 0.000 1.260 147 C CA -0.652 58.330 59.018 -0.060 0.000 1.464 147 C CB 0.837 28.576 27.740 -0.002 0.000 2.156 147 C HN 0.659 nan 8.230 nan 0.000 0.476 148 L N 7.623 128.797 121.223 -0.082 0.000 2.325 148 L HA 0.748 5.088 4.340 -0.000 0.000 0.281 148 L C -1.059 175.773 176.870 -0.064 0.000 1.004 148 L CA -0.126 54.668 54.840 -0.075 0.000 0.823 148 L CB 1.152 43.179 42.059 -0.053 0.000 1.236 148 L HN 0.675 nan 8.230 nan 0.000 0.415 149 L N 6.130 127.312 121.223 -0.068 0.000 2.346 149 L HA 0.810 5.150 4.340 -0.000 0.000 0.276 149 L C -0.549 176.367 176.870 0.077 0.000 1.006 149 L CA -1.129 53.713 54.840 0.003 0.000 0.817 149 L CB 1.961 43.973 42.059 -0.079 0.000 1.272 149 L HN 0.493 nan 8.230 nan 0.000 0.421 150 V N -0.180 119.832 119.914 0.163 0.000 2.680 150 V HA 0.540 4.660 4.120 -0.000 0.000 0.309 150 V C -0.636 175.603 176.094 0.242 0.000 1.052 150 V CA -0.729 61.661 62.300 0.151 0.000 0.908 150 V CB 1.783 33.670 31.823 0.108 0.000 1.001 150 V HN 0.822 nan 8.190 nan 0.000 0.431 151 Q N 2.358 122.288 119.800 0.217 0.000 2.256 151 Q HA 0.599 4.939 4.340 -0.000 0.000 0.254 151 Q C -0.348 175.784 176.000 0.219 0.000 0.916 151 Q CA -0.747 55.238 55.803 0.303 0.000 0.932 151 Q CB 2.210 31.114 28.738 0.278 0.000 1.207 151 Q HN 1.009 nan 8.270 nan 0.000 0.426 152 V N 0.266 120.309 119.914 0.216 0.000 2.364 152 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 152 V C 0.192 176.363 176.094 0.128 0.000 1.036 152 V CA -0.149 62.236 62.300 0.142 0.000 0.880 152 V CB 0.892 32.783 31.823 0.114 0.000 0.991 152 V HN 0.890 nan 8.190 nan 0.000 0.460 153 E N 3.209 123.474 120.200 0.108 0.000 2.541 153 E HA 0.193 4.543 4.350 -0.000 0.000 0.219 153 E C 0.543 177.185 176.600 0.070 0.000 0.922 153 E CA 0.474 56.932 56.400 0.097 0.000 1.095 153 E CB 1.253 31.018 29.700 0.109 0.000 1.112 153 E HN 0.876 nan 8.360 nan 0.000 0.516 154 S N -0.477 115.261 115.700 0.063 0.000 2.667 154 S HA 0.382 4.852 4.470 -0.000 0.000 0.292 154 S C 0.559 175.185 174.600 0.043 0.000 1.126 154 S CA -0.867 57.362 58.200 0.049 0.000 0.881 154 S CB 2.444 65.671 63.200 0.046 0.000 1.132 154 S HN -0.132 nan 8.310 nan 0.000 0.492 155 K N 0.459 120.880 120.400 0.036 0.000 2.074 155 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 155 K C 1.928 178.545 176.600 0.029 0.000 1.048 155 K CA 2.142 58.448 56.287 0.030 0.000 0.926 155 K CB -0.810 31.704 32.500 0.023 0.000 0.713 155 K HN 0.685 nan 8.250 nan 0.000 0.444 156 T N 1.005 115.577 114.554 0.029 0.000 2.708 156 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 156 T C 1.996 176.715 174.700 0.033 0.000 1.037 156 T CA 1.453 63.570 62.100 0.028 0.000 1.146 156 T CB -0.296 68.589 68.868 0.027 0.000 0.865 156 T HN 0.367 nan 8.240 nan 0.000 0.435 157 A N 1.178 124.023 122.820 0.041 0.000 1.908 157 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 157 A C 2.320 179.931 177.584 0.045 0.000 1.181 157 A CA 1.251 53.317 52.037 0.048 0.000 0.627 157 A CB -0.873 18.165 19.000 0.063 0.000 0.818 157 A HN 0.482 nan 8.150 nan 0.000 0.445 158 L N -0.592 120.655 121.223 0.041 0.000 2.046 158 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 158 L C 2.074 178.959 176.870 0.026 0.000 1.077 158 L CA 1.508 56.368 54.840 0.033 0.000 0.747 158 L CB -0.728 41.349 42.059 0.029 0.000 0.896 158 L HN 0.308 nan 8.230 nan 0.000 0.432 159 D N 0.033 120.448 120.400 0.024 0.000 2.182 159 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 159 D C 1.474 177.786 176.300 0.020 0.000 0.986 159 D CA 1.088 55.100 54.000 0.019 0.000 0.847 159 D CB -0.232 40.579 40.800 0.018 0.000 0.942 159 D HN 0.278 nan 8.370 nan 0.000 0.467 160 N N 0.246 118.962 118.700 0.025 0.000 2.268 160 N HA 0.014 4.754 4.740 -0.000 0.000 0.204 160 N C 1.536 177.064 175.510 0.030 0.000 1.124 160 N CA -0.136 52.929 53.050 0.026 0.000 0.838 160 N CB 0.489 38.993 38.487 0.028 0.000 0.994 160 N HN 0.120 nan 8.380 nan 0.000 0.489 161 L N 1.365 122.607 121.223 0.031 0.000 2.012 161 L HA -0.147 4.192 4.340 -0.000 0.000 0.210 161 L C 1.354 178.244 176.870 0.033 0.000 1.073 161 L CA 1.954 56.816 54.840 0.037 0.000 0.748 161 L CB -0.422 41.657 42.059 0.034 0.000 0.891 161 L HN -0.002 nan 8.230 nan 0.000 0.431 162 D N -0.540 119.874 120.400 0.024 0.000 2.117 162 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 162 D C 2.090 178.404 176.300 0.023 0.000 0.987 162 D CA 1.477 55.490 54.000 0.021 0.000 0.829 162 D CB -0.018 40.791 40.800 0.014 0.000 0.961 162 D HN 0.563 nan 8.370 nan 0.000 0.460 163 E N 0.161 120.374 120.200 0.022 0.000 2.072 163 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 163 E C 2.320 178.936 176.600 0.027 0.000 0.985 163 E CA 0.438 56.851 56.400 0.022 0.000 0.801 163 E CB -0.019 29.693 29.700 0.021 0.000 0.750 163 E HN 0.231 nan 8.360 nan 0.000 0.452 164 I N 0.827 121.417 120.570 0.033 0.000 2.208 164 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 164 I C 2.233 178.375 176.117 0.042 0.000 1.097 164 I CA 0.916 62.240 61.300 0.040 0.000 1.363 164 I CB -0.152 37.879 38.000 0.051 0.000 1.051 164 I HN 0.190 nan 8.210 nan 0.000 0.413 165 L N 0.138 121.385 121.223 0.041 0.000 2.362 165 L HA -0.185 4.155 4.340 -0.000 0.000 0.219 165 L C 1.391 178.280 176.870 0.031 0.000 1.134 165 L CA 0.837 55.702 54.840 0.041 0.000 0.807 165 L CB -0.453 41.630 42.059 0.039 0.000 0.927 165 L HN 0.238 nan 8.230 nan 0.000 0.447 166 D N -0.816 119.599 120.400 0.026 0.000 2.340 166 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 166 D C 0.466 176.777 176.300 0.019 0.000 1.039 166 D CA 0.303 54.316 54.000 0.020 0.000 0.866 166 D CB 0.350 41.160 40.800 0.017 0.000 0.913 166 D HN -0.009 nan 8.370 nan 0.000 0.523 167 V N 2.228 122.156 119.914 0.022 0.000 2.470 167 V HA -0.016 4.104 4.120 -0.000 0.000 0.276 167 V C 0.826 176.929 176.094 0.015 0.000 1.040 167 V CA -0.468 61.844 62.300 0.020 0.000 1.008 167 V CB 1.155 32.992 31.823 0.023 0.000 0.990 167 V HN 0.023 nan 8.190 nan 0.000 0.477 168 E N 3.542 123.748 120.200 0.010 0.000 2.384 168 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 168 E C 1.156 177.754 176.600 -0.003 0.000 1.012 168 E CA 1.064 57.466 56.400 0.003 0.000 0.901 168 E CB 1.075 30.776 29.700 0.001 0.000 0.967 168 E HN 0.986 nan 8.360 nan 0.000 0.435 169 G N 4.346 113.139 108.800 -0.012 0.000 2.195 169 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.224 169 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.224 169 G C 0.241 175.129 174.900 -0.019 0.000 0.990 169 G CA 0.055 45.141 45.100 -0.023 0.000 0.639 169 G HN 0.459 nan 8.290 nan 0.000 0.514 170 I N 2.226 122.794 120.570 -0.003 0.000 2.371 170 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 170 I C 0.473 176.594 176.117 0.006 0.000 1.028 170 I CA -0.423 60.882 61.300 0.008 0.000 1.345 170 I CB 1.176 39.195 38.000 0.032 0.000 1.407 170 I HN 0.004 nan 8.210 nan 0.000 0.501 171 D N 4.331 124.726 120.400 -0.009 0.000 2.301 171 D HA 0.154 4.794 4.640 -0.000 0.000 0.206 171 D C 0.976 177.278 176.300 0.004 0.000 0.979 171 D CA 0.633 54.619 54.000 -0.023 0.000 0.874 171 D CB 1.243 42.006 40.800 -0.061 0.000 0.968 171 D HN 0.694 nan 8.370 nan 0.000 0.510 172 G N -0.156 108.671 108.800 0.044 0.000 2.698 172 G HA2 0.477 4.437 3.960 -0.000 0.000 0.293 172 G HA3 0.477 4.437 3.960 -0.000 0.000 0.293 172 G C -1.616 173.478 174.900 0.324 0.000 1.437 172 G CA -0.397 44.824 45.100 0.201 0.000 0.852 172 G HN -0.076 nan 8.290 nan 0.000 0.499 173 V N 1.151 121.317 119.914 0.420 0.000 2.444 173 V HA 0.566 4.686 4.120 -0.000 0.000 0.294 173 V C -1.065 175.264 176.094 0.391 0.000 1.022 173 V CA -0.691 61.821 62.300 0.354 0.000 0.850 173 V CB 1.395 33.342 31.823 0.208 0.000 0.992 173 V HN 0.699 nan 8.190 nan 0.000 0.426 174 F N 6.065 126.161 119.950 0.245 0.000 2.421 174 F HA 0.721 5.248 4.527 -0.000 0.000 0.337 174 F C -0.302 175.561 175.800 0.104 0.000 1.105 174 F CA -0.706 57.367 58.000 0.122 0.000 1.049 174 F CB 1.140 40.292 39.000 0.254 0.000 1.139 174 F HN 0.345 nan 8.300 nan 0.000 0.479 175 I N 5.268 125.558 120.570 -0.466 0.000 2.382 175 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 175 I C 0.288 175.885 176.117 -0.867 0.000 1.002 175 I CA -0.808 60.283 61.300 -0.348 0.000 1.135 175 I CB 1.522 39.484 38.000 -0.064 0.000 1.288 175 I HN 0.797 nan 8.210 nan 0.000 0.448 176 G N 7.487 116.076 108.800 -0.351 0.000 2.356 176 G HA2 0.307 4.267 3.960 -0.000 0.000 0.300 176 G HA3 0.307 4.267 3.960 -0.000 0.000 0.300 176 G C -1.521 173.188 174.900 -0.318 0.000 1.107 176 G CA -1.067 43.848 45.100 -0.308 0.000 0.960 176 G HN 0.415 nan 8.290 nan 0.000 0.418 177 P HA -0.126 nan 4.420 nan 0.000 0.220 177 P C 1.849 179.096 177.300 -0.089 0.000 1.148 177 P CA 1.280 64.243 63.100 -0.227 0.000 0.803 177 P CB 0.429 32.019 31.700 -0.184 0.000 0.782 178 A N 0.429 123.182 122.820 -0.111 0.000 1.969 178 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 178 A C 1.956 179.529 177.584 -0.018 0.000 1.169 178 A CA 1.661 53.672 52.037 -0.043 0.000 0.635 178 A CB -1.019 17.934 19.000 -0.077 0.000 0.810 178 A HN 0.077 nan 8.150 nan 0.000 0.445 179 D N -0.165 120.219 120.400 -0.027 0.000 2.084 179 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 179 D C 1.834 178.150 176.300 0.027 0.000 0.990 179 D CA 1.165 55.172 54.000 0.011 0.000 0.826 179 D CB -0.549 40.279 40.800 0.046 0.000 0.971 179 D HN 0.314 nan 8.370 nan 0.000 0.453 180 L N 1.134 122.371 121.223 0.023 0.000 2.056 180 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 180 L C 2.250 179.155 176.870 0.058 0.000 1.078 180 L CA 1.472 56.336 54.840 0.040 0.000 0.749 180 L CB -0.760 41.321 42.059 0.036 0.000 0.901 180 L HN -0.139 nan 8.230 nan 0.000 0.433 181 S N -0.228 115.509 115.700 0.062 0.000 2.370 181 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 181 S C 2.104 176.767 174.600 0.104 0.000 1.033 181 S CA 1.185 59.445 58.200 0.100 0.000 1.011 181 S CB -0.624 62.644 63.200 0.114 0.000 0.852 181 S HN 0.642 nan 8.310 nan 0.000 0.457 182 A N 0.974 123.827 122.820 0.055 0.000 1.902 182 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 182 A C 2.290 179.882 177.584 0.013 0.000 1.181 182 A CA 1.943 53.994 52.037 0.023 0.000 0.623 182 A CB -1.119 17.891 19.000 0.016 0.000 0.818 182 A HN 0.461 nan 8.150 nan 0.000 0.443 183 S N -0.644 115.073 115.700 0.029 0.000 2.400 183 S HA -0.060 4.410 4.470 -0.000 0.000 0.232 183 S C 1.595 176.206 174.600 0.018 0.000 1.025 183 S CA 1.326 59.540 58.200 0.023 0.000 0.993 183 S CB -0.423 62.797 63.200 0.035 0.000 0.808 183 S HN 0.480 nan 8.310 nan 0.000 0.478 184 L N 0.480 121.734 121.223 0.052 0.000 2.599 184 L HA 0.260 4.600 4.340 -0.000 0.000 0.230 184 L C 1.444 178.285 176.870 -0.048 0.000 1.141 184 L CA 0.428 55.313 54.840 0.075 0.000 0.877 184 L CB -0.215 41.958 42.059 0.189 0.000 1.009 184 L HN 0.532 nan 8.230 nan 0.000 0.447 185 G N -0.737 107.985 108.800 -0.131 0.000 2.140 185 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.211 185 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.211 185 G C -0.427 174.111 174.900 -0.603 0.000 1.013 185 G CA -0.590 44.304 45.100 -0.343 0.000 0.705 185 G HN 0.270 nan 8.290 nan 0.000 0.508 186 Y N 0.030 120.204 120.300 -0.210 0.000 2.346 186 Y HA 0.535 5.085 4.550 -0.000 0.000 0.332 186 Y C -1.836 173.885 175.900 -0.298 0.000 0.985 186 Y CA -2.295 55.542 58.100 -0.437 0.000 1.112 186 Y CB 2.160 40.089 38.460 -0.884 0.000 1.170 186 Y HN 0.042 nan 8.280 nan 0.000 0.447 187 P HA 0.014 nan 4.420 nan 0.000 0.282 187 P C 0.270 177.714 177.300 0.240 0.000 1.286 187 P CA 0.104 63.267 63.100 0.105 0.000 0.777 187 P CB 1.318 33.075 31.700 0.096 0.000 1.184 188 D N -0.724 119.757 120.400 0.134 0.000 2.084 188 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 188 D C 0.634 176.978 176.300 0.073 0.000 0.981 188 D CA 0.972 55.027 54.000 0.091 0.000 0.841 188 D CB -0.809 40.003 40.800 0.021 0.000 0.997 188 D HN 0.273 nan 8.370 nan 0.000 0.454 189 N N 0.273 119.001 118.700 0.046 0.000 2.345 189 N HA 0.102 4.842 4.740 -0.000 0.000 0.243 189 N C -1.015 174.459 175.510 -0.060 0.000 1.246 189 N CA 0.960 54.009 53.050 -0.002 0.000 0.863 189 N CB 0.170 38.660 38.487 0.004 0.000 1.096 189 N HN 0.406 nan 8.380 nan 0.000 0.446 190 A N 1.499 124.252 122.820 -0.111 0.000 1.495 190 A HA 0.020 4.340 4.320 -0.000 0.000 0.189 190 A C 0.966 178.276 177.584 -0.457 0.000 1.244 190 A CA 0.736 52.647 52.037 -0.209 0.000 0.636 190 A CB -1.764 17.129 19.000 -0.177 0.000 1.124 190 A HN 1.116 nan 8.150 nan 0.000 0.176 191 G N 2.672 111.288 108.800 -0.307 0.000 2.825 191 G HA2 0.349 4.309 3.960 -0.000 0.000 0.241 191 G HA3 0.349 4.309 3.960 -0.000 0.000 0.241 191 G C 0.017 174.603 174.900 -0.524 0.000 1.239 191 G CA 0.224 45.146 45.100 -0.297 0.000 0.859 191 G HN 1.077 nan 8.290 nan 0.000 0.598 192 H N 1.189 120.204 119.070 -0.091 0.000 2.727 192 H HA 0.200 4.756 4.556 -0.000 0.000 0.330 192 H C -1.742 173.476 175.328 -0.183 0.000 0.986 192 H CA -1.489 54.449 56.048 -0.185 0.000 1.251 192 H CB 2.178 31.696 29.762 -0.406 0.000 1.493 192 H HN 0.238 nan 8.280 nan 0.000 0.515 193 P HA -0.156 nan 4.420 nan 0.000 0.218 193 P C 1.033 178.296 177.300 -0.061 0.000 1.148 193 P CA 1.164 64.244 63.100 -0.033 0.000 0.822 193 P CB 0.528 32.218 31.700 -0.017 0.000 0.784 194 E N -0.651 119.471 120.200 -0.130 0.000 2.204 194 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 194 E C 1.675 178.192 176.600 -0.138 0.000 0.990 194 E CA 1.213 57.532 56.400 -0.135 0.000 0.821 194 E CB -0.684 28.921 29.700 -0.159 0.000 0.750 194 E HN 0.262 nan 8.360 nan 0.000 0.477 195 V N -2.040 117.759 119.914 -0.191 0.000 3.621 195 V HA 0.103 4.223 4.120 -0.000 0.000 0.285 195 V C 1.564 177.634 176.094 -0.040 0.000 1.346 195 V CA 0.084 62.322 62.300 -0.105 0.000 1.104 195 V CB 0.373 32.127 31.823 -0.115 0.000 0.913 195 V HN 0.006 nan 8.190 nan 0.000 0.432 196 Q N 1.162 120.947 119.800 -0.024 0.000 2.124 196 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 196 Q C 2.291 178.231 176.000 -0.101 0.000 0.977 196 Q CA 1.907 57.722 55.803 0.019 0.000 0.850 196 Q CB -0.203 28.585 28.738 0.084 0.000 0.901 196 Q HN 0.722 nan 8.270 nan 0.000 0.429 197 R N 0.329 120.759 120.500 -0.117 0.000 2.092 197 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 197 R C 2.321 178.511 176.300 -0.182 0.000 1.119 197 R CA 0.628 56.614 56.100 -0.191 0.000 0.970 197 R CB -0.144 30.080 30.300 -0.127 0.000 0.864 197 R HN 0.198 nan 8.270 nan 0.000 0.440 198 I N 0.648 121.157 120.570 -0.102 0.000 2.208 198 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 198 I C 2.175 178.246 176.117 -0.077 0.000 1.097 198 I CA 1.400 62.657 61.300 -0.070 0.000 1.363 198 I CB -0.172 37.814 38.000 -0.024 0.000 1.051 198 I HN 0.208 nan 8.210 nan 0.000 0.413 199 I N 0.263 120.796 120.570 -0.062 0.000 2.202 199 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 199 I C 2.648 178.680 176.117 -0.142 0.000 1.091 199 I CA 1.440 62.737 61.300 -0.005 0.000 1.368 199 I CB -0.456 37.627 38.000 0.139 0.000 1.058 199 I HN 0.284 nan 8.210 nan 0.000 0.410 200 E N 0.809 120.741 120.200 -0.447 0.000 2.038 200 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 200 E C 2.092 178.398 176.600 -0.490 0.000 1.000 200 E CA 2.161 58.032 56.400 -0.881 0.000 0.803 200 E CB -0.007 28.684 29.700 -1.681 0.000 0.750 200 E HN 0.368 nan 8.360 nan 0.000 0.448 201 T N 0.293 114.638 114.554 -0.349 0.000 2.699 201 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 201 T C 2.052 176.677 174.700 -0.125 0.000 1.036 201 T CA 1.545 63.520 62.100 -0.207 0.000 1.147 201 T CB -0.245 68.531 68.868 -0.153 0.000 0.862 201 T HN 0.131 nan 8.240 nan 0.000 0.446 202 S N 0.911 116.555 115.700 -0.094 0.000 2.355 202 S HA 0.021 4.491 4.470 -0.000 0.000 0.222 202 S C 2.051 176.640 174.600 -0.018 0.000 1.031 202 S CA 0.857 59.037 58.200 -0.033 0.000 0.993 202 S CB -0.396 62.802 63.200 -0.002 0.000 0.859 202 S HN 0.418 nan 8.310 nan 0.000 0.453 203 I N 1.449 122.002 120.570 -0.029 0.000 2.163 203 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 203 I C 2.677 178.790 176.117 -0.006 0.000 1.085 203 I CA 1.342 62.642 61.300 0.000 0.000 1.347 203 I CB -0.318 37.690 38.000 0.014 0.000 1.044 203 I HN 0.195 nan 8.210 nan 0.000 0.408 204 R N 0.305 120.775 120.500 -0.050 0.000 2.096 204 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 204 R C 2.444 178.733 176.300 -0.018 0.000 1.127 204 R CA 1.171 57.249 56.100 -0.037 0.000 0.968 204 R CB -0.315 29.936 30.300 -0.082 0.000 0.861 204 R HN 0.363 nan 8.270 nan 0.000 0.440 205 R N 0.433 120.920 120.500 -0.022 0.000 2.081 205 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 205 R C 2.280 178.589 176.300 0.015 0.000 1.131 205 R CA 1.287 57.384 56.100 -0.006 0.000 0.960 205 R CB -0.325 29.970 30.300 -0.008 0.000 0.856 205 R HN 0.192 nan 8.270 nan 0.000 0.436 206 I N 0.456 121.043 120.570 0.028 0.000 2.127 206 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 206 I C 2.400 178.548 176.117 0.052 0.000 1.075 206 I CA 1.248 62.579 61.300 0.052 0.000 1.334 206 I CB -0.190 37.855 38.000 0.075 0.000 1.040 206 I HN 0.070 nan 8.210 nan 0.000 0.405 207 R N 0.849 121.377 120.500 0.046 0.000 2.081 207 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 207 R C 2.297 178.615 176.300 0.030 0.000 1.131 207 R CA 1.562 57.688 56.100 0.044 0.000 0.960 207 R CB -1.175 29.149 30.300 0.041 0.000 0.856 207 R HN 0.409 nan 8.270 nan 0.000 0.436 208 A N 0.921 123.753 122.820 0.020 0.000 2.019 208 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 208 A C 2.074 179.666 177.584 0.015 0.000 1.164 208 A CA 1.572 53.616 52.037 0.013 0.000 0.644 208 A CB -0.360 18.642 19.000 0.004 0.000 0.805 208 A HN 0.313 nan 8.150 nan 0.000 0.449 209 A N -1.567 121.265 122.820 0.021 0.000 2.238 209 A HA 0.408 4.728 4.320 -0.000 0.000 0.208 209 A C 1.725 179.323 177.584 0.023 0.000 1.177 209 A CA 1.110 53.160 52.037 0.022 0.000 0.804 209 A CB -1.070 17.946 19.000 0.027 0.000 0.823 209 A HN 1.859 nan 8.150 nan 0.000 0.482 210 G N -0.814 108.001 108.800 0.025 0.000 2.143 210 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 210 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 210 G C 0.047 174.965 174.900 0.030 0.000 0.991 210 G CA 0.569 45.682 45.100 0.022 0.000 0.689 210 G HN 0.397 nan 8.290 nan 0.000 0.522 211 K N 0.023 120.452 120.400 0.048 0.000 2.166 211 K HA 0.829 5.149 4.320 -0.000 0.000 0.245 211 K C 0.628 177.290 176.600 0.102 0.000 0.967 211 K CA -0.085 56.243 56.287 0.068 0.000 0.863 211 K CB 1.536 34.086 32.500 0.083 0.000 1.107 211 K HN 0.634 nan 8.250 nan 0.000 0.436 212 A N 0.755 123.657 122.820 0.137 0.000 2.407 212 A HA 0.545 4.865 4.320 -0.000 0.000 0.248 212 A C -0.342 177.473 177.584 0.385 0.000 1.082 212 A CA -0.146 52.035 52.037 0.241 0.000 0.785 212 A CB 0.137 19.274 19.000 0.229 0.000 1.020 212 A HN 0.628 nan 8.150 nan 0.000 0.489 213 A N 1.474 124.467 122.820 0.290 0.000 2.318 213 A HA 0.727 5.046 4.320 -0.000 0.000 0.317 213 A C 0.325 177.761 177.584 -0.246 0.000 1.159 213 A CA 0.107 52.211 52.037 0.111 0.000 0.799 213 A CB 0.896 19.932 19.000 0.060 0.000 1.194 213 A HN 1.690 nan 8.150 nan 0.000 0.479 214 G N -0.007 108.377 108.800 -0.694 0.000 2.511 214 G HA2 0.735 4.695 3.960 -0.000 0.000 0.318 214 G HA3 0.735 4.695 3.960 -0.000 0.000 0.318 214 G C -1.415 173.123 174.900 -0.603 0.000 1.210 214 G CA -0.559 43.737 45.100 -1.341 0.000 0.969 214 G HN 0.726 nan 8.290 nan 0.000 0.484 215 F N -0.493 119.071 119.950 -0.644 0.000 2.703 215 F HA 0.563 5.090 4.527 -0.000 0.000 0.308 215 F C -1.692 173.988 175.800 -0.201 0.000 1.126 215 F CA -0.959 56.657 58.000 -0.639 0.000 0.959 215 F CB 2.220 41.048 39.000 -0.286 0.000 1.297 215 F HN 0.496 nan 8.300 nan 0.000 0.441 216 L N 4.128 125.049 121.223 -0.502 0.000 2.319 216 L HA 0.898 5.238 4.340 -0.000 0.000 0.281 216 L C -1.353 175.376 176.870 -0.235 0.000 1.005 216 L CA -0.356 54.388 54.840 -0.160 0.000 0.828 216 L CB 1.235 43.126 42.059 -0.280 0.000 1.227 216 L HN 0.662 nan 8.230 nan 0.000 0.415 217 A N 4.615 127.467 122.820 0.055 0.000 2.483 217 A HA 0.526 4.846 4.320 -0.000 0.000 0.308 217 A C 0.704 178.302 177.584 0.025 0.000 1.291 217 A CA -0.014 52.090 52.037 0.111 0.000 0.774 217 A CB 0.741 19.912 19.000 0.284 0.000 1.134 217 A HN 1.198 nan 8.150 nan 0.000 0.471 218 V N -0.284 119.605 119.914 -0.042 0.000 2.970 218 V HA 0.281 4.401 4.120 -0.000 0.000 0.260 218 V C 0.989 177.072 176.094 -0.017 0.000 1.100 218 V CA 1.320 63.593 62.300 -0.044 0.000 1.122 218 V CB -0.869 30.904 31.823 -0.084 0.000 0.721 218 V HN 1.129 nan 8.190 nan 0.000 0.483 219 A N 0.828 123.642 122.820 -0.009 0.000 2.260 219 A HA 0.707 5.027 4.320 -0.000 0.000 0.308 219 A C -1.105 176.475 177.584 -0.008 0.000 1.254 219 A CA -1.379 50.651 52.037 -0.011 0.000 0.874 219 A CB 0.917 19.906 19.000 -0.019 0.000 1.153 219 A HN 0.298 nan 8.150 nan 0.000 0.527 220 P HA -0.177 nan 4.420 nan 0.000 0.216 220 P C 0.531 177.806 177.300 -0.042 0.000 1.150 220 P CA 1.376 64.467 63.100 -0.014 0.000 0.843 220 P CB 0.283 31.977 31.700 -0.011 0.000 0.787 221 D N -1.441 118.929 120.400 -0.050 0.000 2.123 221 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 221 D C 1.778 178.008 176.300 -0.117 0.000 0.992 221 D CA 1.234 55.188 54.000 -0.078 0.000 0.833 221 D CB -0.654 40.106 40.800 -0.065 0.000 0.954 221 D HN 0.100 nan 8.370 nan 0.000 0.455 222 M N 0.755 120.304 119.600 -0.085 0.000 2.175 222 M HA 0.026 4.506 4.480 -0.000 0.000 0.264 222 M C 1.852 178.066 176.300 -0.143 0.000 1.063 222 M CA 1.151 56.389 55.300 -0.105 0.000 1.119 222 M CB -0.300 32.308 32.600 0.013 0.000 1.377 222 M HN -0.031 nan 8.290 nan 0.000 0.415 223 A N -0.118 122.665 122.820 -0.061 0.000 1.883 223 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 223 A C 2.050 179.544 177.584 -0.150 0.000 1.186 223 A CA 1.760 53.764 52.037 -0.054 0.000 0.624 223 A CB -0.801 18.209 19.000 0.017 0.000 0.822 223 A HN 0.624 nan 8.150 nan 0.000 0.444 224 Q N -0.493 119.215 119.800 -0.154 0.000 2.084 224 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 224 Q C 2.147 177.950 176.000 -0.328 0.000 0.978 224 Q CA 1.829 57.521 55.803 -0.185 0.000 0.844 224 Q CB -0.479 28.174 28.738 -0.142 0.000 0.898 224 Q HN 0.841 nan 8.270 nan 0.000 0.426 225 Q N -0.177 119.347 119.800 -0.459 0.000 2.050 225 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 225 Q C 2.534 177.833 176.000 -1.168 0.000 0.980 225 Q CA 1.869 57.157 55.803 -0.859 0.000 0.840 225 Q CB -0.152 28.042 28.738 -0.906 0.000 0.898 225 Q HN 0.660 nan 8.270 nan 0.000 0.424 226 C N -0.733 118.059 119.300 -0.847 0.000 2.435 226 C HA 0.006 4.466 4.460 -0.000 0.000 0.279 226 C C 2.367 177.132 174.990 -0.376 0.000 1.321 226 C CA 0.006 58.602 59.018 -0.704 0.000 1.752 226 C CB -1.164 25.951 27.740 -1.041 0.000 1.959 226 C HN 0.423 nan 8.230 nan 0.000 0.500 227 L N 1.718 122.765 121.223 -0.294 0.000 2.046 227 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 227 L C 3.229 180.017 176.870 -0.135 0.000 1.077 227 L CA 1.668 56.419 54.840 -0.148 0.000 0.747 227 L CB -0.695 41.305 42.059 -0.099 0.000 0.896 227 L HN 0.442 nan 8.230 nan 0.000 0.432 228 A N -0.939 121.735 122.820 -0.244 0.000 2.015 228 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 228 A C 1.863 179.443 177.584 -0.006 0.000 1.163 228 A CA 1.056 52.991 52.037 -0.170 0.000 0.646 228 A CB -0.661 18.179 19.000 -0.267 0.000 0.806 228 A HN 0.530 nan 8.150 nan 0.000 0.448 229 W N -1.345 119.891 121.300 -0.106 0.000 2.678 229 W HA 0.294 4.954 4.660 -0.000 0.000 0.256 229 W C 1.664 178.132 176.519 -0.085 0.000 1.280 229 W CA 0.797 58.079 57.345 -0.106 0.000 1.345 229 W CB -0.832 28.535 29.460 -0.154 0.000 1.118 229 W HN 0.596 nan 8.180 nan 0.000 0.629 230 G N -1.387 107.482 108.800 0.115 0.000 2.205 230 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.180 230 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.180 230 G C 0.388 175.315 174.900 0.046 0.000 1.004 230 G CA -0.388 44.752 45.100 0.067 0.000 0.670 230 G HN 0.364 nan 8.290 nan 0.000 0.496 231 A N 0.861 123.690 122.820 0.015 0.000 2.511 231 A HA 0.521 4.841 4.320 -0.000 0.000 0.242 231 A C 1.181 178.793 177.584 0.046 0.000 1.069 231 A CA 1.108 53.142 52.037 -0.004 0.000 0.763 231 A CB 0.156 19.107 19.000 -0.082 0.000 1.001 231 A HN 1.109 nan 8.150 nan 0.000 0.498 232 N N 0.722 119.482 118.700 0.100 0.000 2.143 232 N HA 0.090 4.830 4.740 -0.000 0.000 0.222 232 N C -0.646 175.039 175.510 0.292 0.000 1.264 232 N CA -0.040 53.106 53.050 0.160 0.000 0.897 232 N CB 0.211 38.768 38.487 0.116 0.000 1.092 232 N HN 0.544 nan 8.380 nan 0.000 0.516 233 F N 0.282 120.335 119.950 0.172 0.000 2.434 233 F HA 0.758 5.285 4.527 -0.000 0.000 0.367 233 F C -1.235 174.943 175.800 0.630 0.000 1.093 233 F CA -1.601 56.564 58.000 0.274 0.000 1.085 233 F CB 0.856 39.839 39.000 -0.029 0.000 1.322 233 F HN -0.283 nan 8.300 nan 0.000 0.452 234 V N 3.700 124.076 119.914 0.770 0.000 2.378 234 V HA 0.773 4.893 4.120 -0.000 0.000 0.288 234 V C 0.185 176.643 176.094 0.606 0.000 1.016 234 V CA -0.927 61.721 62.300 0.579 0.000 0.840 234 V CB 1.252 33.264 31.823 0.315 0.000 0.994 234 V HN 1.021 nan 8.190 nan 0.000 0.431 235 A N 4.069 127.213 122.820 0.540 0.000 2.320 235 A HA 0.604 4.924 4.320 -0.000 0.000 0.287 235 A C 0.619 178.300 177.584 0.161 0.000 1.181 235 A CA -0.082 52.071 52.037 0.194 0.000 0.831 235 A CB 1.091 20.278 19.000 0.313 0.000 1.102 235 A HN 1.487 nan 8.150 nan 0.000 0.513 236 V N 0.550 120.531 119.914 0.111 0.000 3.483 236 V HA 0.645 4.765 4.120 -0.000 0.000 0.301 236 V C 0.538 176.672 176.094 0.065 0.000 1.389 236 V CA 0.467 62.834 62.300 0.112 0.000 1.101 236 V CB -0.664 31.250 31.823 0.152 0.000 0.971 236 V HN 1.480 nan 8.190 nan 0.000 0.434 237 G N -0.846 107.963 108.800 0.014 0.000 2.466 237 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 237 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 237 G C -1.860 173.021 174.900 -0.031 0.000 1.460 237 G CA -0.285 44.807 45.100 -0.014 0.000 0.791 237 G HN 0.261 nan 8.290 nan 0.000 0.505 238 V N 1.772 121.670 119.914 -0.027 0.000 2.409 238 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 238 V C 1.036 177.143 176.094 0.022 0.000 1.020 238 V CA 0.010 62.323 62.300 0.021 0.000 0.848 238 V CB 1.601 33.401 31.823 -0.038 0.000 0.990 238 V HN 0.999 nan 8.190 nan 0.000 0.430 239 D N 3.394 123.806 120.400 0.019 0.000 2.149 239 D HA -0.224 4.416 4.640 -0.000 0.000 0.198 239 D C 1.751 178.079 176.300 0.046 0.000 0.990 239 D CA 2.058 56.061 54.000 0.005 0.000 0.839 239 D CB -0.290 40.488 40.800 -0.037 0.000 0.948 239 D HN 0.649 nan 8.370 nan 0.000 0.460 240 T N -1.991 112.583 114.554 0.034 0.000 2.915 240 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 240 T C 2.236 177.003 174.700 0.113 0.000 1.071 240 T CA 0.904 63.033 62.100 0.049 0.000 1.132 240 T CB -0.376 68.501 68.868 0.015 0.000 0.878 240 T HN 0.126 nan 8.240 nan 0.000 0.479 241 M N 0.541 120.183 119.600 0.071 0.000 2.160 241 M HA 0.194 4.674 4.480 -0.000 0.000 0.264 241 M C 2.319 178.663 176.300 0.073 0.000 1.073 241 M CA 1.287 56.621 55.300 0.056 0.000 1.142 241 M CB -0.489 32.119 32.600 0.013 0.000 1.358 241 M HN 0.191 nan 8.290 nan 0.000 0.422 242 L N -1.188 120.082 121.223 0.077 0.000 2.083 242 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 242 L C 2.595 179.535 176.870 0.117 0.000 1.083 242 L CA 1.480 56.368 54.840 0.081 0.000 0.752 242 L CB -0.952 41.154 42.059 0.077 0.000 0.899 242 L HN 0.262 nan 8.230 nan 0.000 0.433 243 Y N 0.861 121.169 120.300 0.013 0.000 2.070 243 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 243 Y C 2.867 178.777 175.900 0.015 0.000 1.148 243 Y CA 2.061 60.171 58.100 0.016 0.000 1.125 243 Y CB -0.218 38.252 38.460 0.016 0.000 0.975 243 Y HN 0.048 nan 8.280 nan 0.000 0.492 244 S N 0.333 116.139 115.700 0.177 0.000 2.370 244 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 244 S C 1.526 176.115 174.600 -0.019 0.000 1.033 244 S CA 1.497 59.728 58.200 0.051 0.000 1.011 244 S CB -0.470 62.791 63.200 0.102 0.000 0.852 244 S HN 0.549 nan 8.310 nan 0.000 0.457 245 D N 1.563 121.967 120.400 0.006 0.000 2.144 245 D HA 0.014 4.654 4.640 -0.000 0.000 0.199 245 D C 2.110 178.393 176.300 -0.029 0.000 0.984 245 D CA 1.193 55.189 54.000 -0.006 0.000 0.834 245 D CB -0.433 40.371 40.800 0.007 0.000 0.955 245 D HN 0.395 nan 8.370 nan 0.000 0.465 246 A N 0.279 123.071 122.820 -0.046 0.000 1.898 246 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 246 A C 2.146 179.673 177.584 -0.094 0.000 1.181 246 A CA 0.796 52.798 52.037 -0.059 0.000 0.620 246 A CB -0.579 18.388 19.000 -0.055 0.000 0.819 246 A HN 0.135 nan 8.150 nan 0.000 0.442 247 L N 0.228 121.345 121.223 -0.176 0.000 2.046 247 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 247 L C 1.914 178.741 176.870 -0.073 0.000 1.077 247 L CA 2.005 56.743 54.840 -0.170 0.000 0.747 247 L CB -0.637 41.256 42.059 -0.277 0.000 0.896 247 L HN 0.313 nan 8.230 nan 0.000 0.432 248 D N -1.004 119.364 120.400 -0.053 0.000 2.117 248 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 248 D C 2.278 178.574 176.300 -0.007 0.000 0.987 248 D CA 0.988 54.977 54.000 -0.020 0.000 0.829 248 D CB -0.106 40.685 40.800 -0.014 0.000 0.961 248 D HN 0.401 nan 8.370 nan 0.000 0.460 249 Q N -0.157 119.634 119.800 -0.014 0.000 2.084 249 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 249 Q C 2.183 178.186 176.000 0.006 0.000 0.978 249 Q CA 1.125 56.922 55.803 -0.010 0.000 0.844 249 Q CB 0.044 28.773 28.738 -0.014 0.000 0.898 249 Q HN -0.007 nan 8.270 nan 0.000 0.426 250 R N 0.743 121.258 120.500 0.025 0.000 2.075 250 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 250 R C 1.905 178.318 176.300 0.188 0.000 1.126 250 R CA 1.013 57.169 56.100 0.093 0.000 0.963 250 R CB -0.650 29.698 30.300 0.080 0.000 0.858 250 R HN 0.262 nan 8.270 nan 0.000 0.435 251 L N 0.302 121.602 121.223 0.128 0.000 2.093 251 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 251 L C 2.007 178.970 176.870 0.156 0.000 1.085 251 L CA 2.128 57.073 54.840 0.175 0.000 0.755 251 L CB -0.951 41.153 42.059 0.076 0.000 0.904 251 L HN 0.253 nan 8.230 nan 0.000 0.435 252 A N -0.726 122.126 122.820 0.054 0.000 2.076 252 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 252 A C 2.171 179.710 177.584 -0.075 0.000 1.160 252 A CA 1.876 53.913 52.037 -0.001 0.000 0.653 252 A CB -0.699 18.290 19.000 -0.019 0.000 0.801 252 A HN 0.583 nan 8.150 nan 0.000 0.455 253 M N -1.978 117.519 119.600 -0.171 0.000 2.557 253 M HA 0.039 4.519 4.480 -0.000 0.000 0.259 253 M C 0.528 176.375 176.300 -0.756 0.000 1.086 253 M CA 1.046 56.044 55.300 -0.503 0.000 1.096 253 M CB -0.077 32.093 32.600 -0.717 0.000 1.424 253 M HN 0.479 nan 8.290 nan 0.000 0.488 254 F N -0.823 119.119 119.950 -0.012 0.000 2.706 254 F HA 0.278 4.805 4.527 -0.000 0.000 0.313 254 F C 0.971 176.765 175.800 -0.009 0.000 1.096 254 F CA -0.303 57.691 58.000 -0.011 0.000 1.219 254 F CB 0.290 39.283 39.000 -0.011 0.000 1.051 254 F HN -0.216 nan 8.300 nan 0.000 0.568 255 K N -0.364 120.091 120.400 0.091 0.000 2.209 255 K HA 0.732 5.052 4.320 -0.000 0.000 0.252 255 K C -0.225 176.384 176.600 0.014 0.000 1.062 255 K CA -0.515 55.807 56.287 0.058 0.000 1.003 255 K CB 1.115 33.650 32.500 0.058 0.000 1.495 255 K HN -0.106 nan 8.250 nan 0.000 0.641 256 S N 0.000 115.707 115.700 0.011 0.000 2.498 256 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 256 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 256 S CB 0.000 63.201 63.200 0.002 0.000 0.593 256 S HN 0.000 nan 8.310 nan 0.000 0.517