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 2vwt_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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 N N 0.922 119.640 118.700 0.031 0.000 2.452 2 N HA 0.476 5.216 4.740 -0.000 0.000 0.266 2 N C 0.447 175.979 175.510 0.037 0.000 1.209 2 N CA 0.851 53.918 53.050 0.029 0.000 0.929 2 N CB 1.570 40.072 38.487 0.025 0.000 1.063 2 N HN 0.782 nan 8.380 nan 0.000 0.472 3 A N 4.362 127.204 122.820 0.036 0.000 2.238 3 A HA 0.166 4.486 4.320 -0.000 0.000 0.208 3 A C 0.618 178.228 177.584 0.044 0.000 1.177 3 A CA 0.218 52.280 52.037 0.042 0.000 0.804 3 A CB -0.141 18.881 19.000 0.038 0.000 0.823 3 A HN 0.634 nan 8.150 nan 0.000 0.482 4 L N 0.670 121.914 121.223 0.035 0.000 2.307 4 L HA 0.380 4.720 4.340 -0.000 0.000 0.282 4 L C -0.234 176.657 176.870 0.036 0.000 1.051 4 L CA -0.548 54.311 54.840 0.031 0.000 0.804 4 L CB 1.552 43.623 42.059 0.019 0.000 1.197 4 L HN 0.176 nan 8.230 nan 0.000 0.431 5 L N 2.636 123.881 121.223 0.037 0.000 2.417 5 L HA 0.371 4.711 4.340 -0.000 0.000 0.268 5 L C 0.320 177.200 176.870 0.017 0.000 1.158 5 L CA 0.076 54.937 54.840 0.036 0.000 0.819 5 L CB 1.215 43.292 42.059 0.029 0.000 1.112 5 L HN 0.765 nan 8.230 nan 0.000 0.458 6 S N 1.038 116.749 115.700 0.019 0.000 2.556 6 S HA 0.465 4.935 4.470 -0.000 0.000 0.271 6 S C -0.964 173.648 174.600 0.019 0.000 1.135 6 S CA -0.980 57.229 58.200 0.014 0.000 0.858 6 S CB 2.172 65.383 63.200 0.017 0.000 1.114 6 S HN 0.563 nan 8.310 nan 0.000 0.468 7 N N 1.569 120.281 118.700 0.020 0.000 2.716 7 N HA 0.444 5.184 4.740 -0.000 0.000 0.253 7 N C -2.460 173.083 175.510 0.056 0.000 1.170 7 N CA -2.094 50.980 53.050 0.040 0.000 0.807 7 N CB 1.536 40.042 38.487 0.031 0.000 1.183 7 N HN 0.272 nan 8.380 nan 0.000 0.524 8 P HA -0.077 nan 4.420 nan 0.000 0.218 8 P C 1.255 178.600 177.300 0.075 0.000 1.148 8 P CA 0.756 63.894 63.100 0.063 0.000 0.822 8 P CB 0.102 31.849 31.700 0.079 0.000 0.784 9 F N 1.299 121.234 119.950 -0.026 0.000 2.095 9 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 9 F C 2.260 177.996 175.800 -0.106 0.000 1.104 9 F CA 1.716 59.676 58.000 -0.065 0.000 1.232 9 F CB -0.345 38.597 39.000 -0.097 0.000 0.987 9 F HN -0.257 nan 8.300 nan 0.000 0.475 10 K N 0.270 120.722 120.400 0.086 0.000 2.097 10 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 10 K C 1.937 178.472 176.600 -0.108 0.000 1.049 10 K CA 1.890 58.161 56.287 -0.028 0.000 0.933 10 K CB -0.204 32.309 32.500 0.023 0.000 0.717 10 K HN 0.396 nan 8.250 nan 0.000 0.442 11 E N 0.003 120.161 120.200 -0.071 0.000 2.077 11 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 11 E C 2.170 178.710 176.600 -0.100 0.000 0.989 11 E CA 1.258 57.618 56.400 -0.067 0.000 0.800 11 E CB 0.042 29.721 29.700 -0.034 0.000 0.746 11 E HN 0.265 nan 8.360 nan 0.000 0.452 12 R N 0.396 120.809 120.500 -0.145 0.000 2.073 12 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 12 R C 2.561 178.730 176.300 -0.218 0.000 1.120 12 R CA 0.577 56.581 56.100 -0.161 0.000 0.967 12 R CB -0.379 29.823 30.300 -0.162 0.000 0.862 12 R HN 0.155 nan 8.270 nan 0.000 0.436 13 L N 1.236 122.240 121.223 -0.365 0.000 2.013 13 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 13 L C 2.339 179.108 176.870 -0.168 0.000 1.073 13 L CA 1.722 56.358 54.840 -0.339 0.000 0.753 13 L CB -0.123 41.649 42.059 -0.477 0.000 0.890 13 L HN 0.095 nan 8.230 nan 0.000 0.432 14 R N -0.350 120.069 120.500 -0.136 0.000 2.152 14 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 14 R C 1.957 178.221 176.300 -0.060 0.000 1.117 14 R CA 1.359 57.411 56.100 -0.080 0.000 0.981 14 R CB -0.172 30.088 30.300 -0.067 0.000 0.870 14 R HN 0.407 nan 8.270 nan 0.000 0.451 15 K N -0.427 119.933 120.400 -0.066 0.000 2.487 15 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 15 K C 0.849 177.427 176.600 -0.037 0.000 1.027 15 K CA 0.513 56.773 56.287 -0.045 0.000 1.054 15 K CB 0.505 32.979 32.500 -0.043 0.000 0.824 15 K HN 0.352 nan 8.250 nan 0.000 0.510 16 G N 2.100 110.874 108.800 -0.044 0.000 2.168 16 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 16 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 16 G C -0.309 174.581 174.900 -0.017 0.000 0.997 16 G CA 0.235 45.321 45.100 -0.023 0.000 0.708 16 G HN 0.422 nan 8.290 nan 0.000 0.520 17 E N -0.620 119.557 120.200 -0.039 0.000 2.404 17 E HA 0.363 4.713 4.350 -0.000 0.000 0.261 17 E C 0.595 177.194 176.600 -0.002 0.000 1.074 17 E CA -0.349 56.039 56.400 -0.021 0.000 0.917 17 E CB 1.183 30.863 29.700 -0.033 0.000 0.965 17 E HN 0.104 nan 8.360 nan 0.000 0.433 18 V N 3.112 123.049 119.914 0.037 0.000 2.530 18 V HA 0.054 4.174 4.120 -0.000 0.000 0.282 18 V C -0.038 176.133 176.094 0.128 0.000 1.048 18 V CA 0.065 62.417 62.300 0.087 0.000 0.997 18 V CB 0.931 32.805 31.823 0.085 0.000 0.987 18 V HN 0.604 nan 8.190 nan 0.000 0.477 19 Q N 4.470 124.400 119.800 0.217 0.000 2.325 19 Q HA 0.517 4.857 4.340 -0.000 0.000 0.270 19 Q C -1.195 175.213 176.000 0.680 0.000 1.020 19 Q CA -0.682 55.338 55.803 0.362 0.000 0.785 19 Q CB 2.446 31.311 28.738 0.210 0.000 1.259 19 Q HN 0.525 nan 8.270 nan 0.000 0.452 20 I N 2.138 123.035 120.570 0.545 0.000 2.342 20 I HA 0.499 4.669 4.170 -0.000 0.000 0.291 20 I C 0.664 176.959 176.117 0.297 0.000 1.010 20 I CA 0.058 61.615 61.300 0.430 0.000 1.308 20 I CB 0.840 38.979 38.000 0.232 0.000 1.400 20 I HN 0.651 nan 8.210 nan 0.000 0.488 21 G N 5.708 114.455 108.800 -0.088 0.000 2.714 21 G HA2 0.731 4.691 3.960 -0.000 0.000 0.292 21 G HA3 0.731 4.691 3.960 -0.000 0.000 0.292 21 G C -1.832 172.738 174.900 -0.550 0.000 1.308 21 G CA -0.494 44.044 45.100 -0.936 0.000 0.964 21 G HN 0.428 nan 8.290 nan 0.000 0.484 22 L N -0.399 120.389 121.223 -0.725 0.000 2.431 22 L HA 0.560 4.900 4.340 -0.000 0.000 0.266 22 L C -0.929 175.774 176.870 -0.279 0.000 0.978 22 L CA -0.895 53.600 54.840 -0.575 0.000 0.822 22 L CB 1.912 43.309 42.059 -1.104 0.000 1.310 22 L HN 0.666 nan 8.230 nan 0.000 0.409 23 W N 6.285 127.382 121.300 -0.338 0.000 2.253 23 W HA 0.311 4.971 4.660 -0.000 0.000 0.322 23 W C -0.811 175.599 176.519 -0.180 0.000 1.342 23 W CA -0.522 56.698 57.345 -0.209 0.000 1.218 23 W CB 1.100 30.487 29.460 -0.122 0.000 1.205 23 W HN 0.367 nan 8.180 nan 0.000 0.551 24 L N 4.494 125.657 121.223 -0.099 0.000 2.277 24 L HA 0.151 4.491 4.340 -0.000 0.000 0.284 24 L C 0.692 177.542 176.870 -0.033 0.000 1.028 24 L CA -0.063 54.731 54.840 -0.077 0.000 0.835 24 L CB 1.217 43.206 42.059 -0.116 0.000 1.215 24 L HN 0.369 nan 8.230 nan 0.000 0.425 25 S N -0.712 115.005 115.700 0.028 0.000 2.629 25 S HA -0.014 4.456 4.470 -0.000 0.000 0.236 25 S C 1.427 176.039 174.600 0.020 0.000 1.010 25 S CA 0.143 58.383 58.200 0.066 0.000 0.981 25 S CB 0.506 63.789 63.200 0.138 0.000 0.919 25 S HN 0.775 nan 8.310 nan 0.000 0.514 26 S N 1.285 116.975 115.700 -0.016 0.000 2.535 26 S HA 0.028 4.498 4.470 -0.000 0.000 0.214 26 S C 1.350 175.940 174.600 -0.016 0.000 0.980 26 S CA 1.018 59.197 58.200 -0.035 0.000 0.907 26 S CB -0.474 62.680 63.200 -0.078 0.000 0.790 26 S HN 0.710 nan 8.310 nan 0.000 0.510 27 T N -1.131 113.419 114.554 -0.007 0.000 7.578 27 T HA -0.249 4.101 4.350 -0.000 0.000 0.299 27 T C 0.220 174.934 174.700 0.024 0.000 2.097 27 T CA 1.676 63.778 62.100 0.004 0.000 3.248 27 T CB -3.099 65.774 68.868 0.009 0.000 2.014 27 T HN 1.297 nan 8.240 nan 0.000 1.198 28 T N -1.308 113.260 114.554 0.024 0.000 2.837 28 T HA 0.846 5.196 4.350 -0.000 0.000 0.285 28 T C 1.586 176.331 174.700 0.076 0.000 0.984 28 T CA -0.055 62.080 62.100 0.058 0.000 1.049 28 T CB 1.776 70.676 68.868 0.054 0.000 0.947 28 T HN 0.911 nan 8.240 nan 0.000 0.472 29 A N 2.340 125.226 122.820 0.109 0.000 1.972 29 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 29 A C 1.871 179.502 177.584 0.077 0.000 1.169 29 A CA 1.031 53.125 52.037 0.094 0.000 0.635 29 A CB -1.262 17.805 19.000 0.112 0.000 0.810 29 A HN 0.957 nan 8.150 nan 0.000 0.446 30 Y N -0.185 120.119 120.300 0.007 0.000 2.145 30 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 30 Y C 2.407 178.297 175.900 -0.015 0.000 1.145 30 Y CA 2.175 60.275 58.100 -0.001 0.000 1.148 30 Y CB -0.112 38.345 38.460 -0.005 0.000 0.981 30 Y HN 0.216 nan 8.280 nan 0.000 0.507 31 M N -0.765 118.942 119.600 0.178 0.000 2.254 31 M HA -0.043 4.437 4.480 -0.000 0.000 0.265 31 M C 2.442 178.742 176.300 0.001 0.000 1.066 31 M CA 1.306 56.654 55.300 0.080 0.000 1.123 31 M CB -1.796 30.812 32.600 0.014 0.000 1.388 31 M HN 0.371 nan 8.290 nan 0.000 0.425 32 A N 0.269 123.084 122.820 -0.008 0.000 1.883 32 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 32 A C 2.193 179.730 177.584 -0.078 0.000 1.186 32 A CA 2.124 54.138 52.037 -0.039 0.000 0.624 32 A CB -0.840 18.150 19.000 -0.017 0.000 0.822 32 A HN 0.574 nan 8.150 nan 0.000 0.444 33 E N -0.248 119.900 120.200 -0.086 0.000 2.058 33 E HA -0.193 4.156 4.350 -0.000 0.000 0.194 33 E C 1.900 178.331 176.600 -0.281 0.000 0.997 33 E CA 1.443 57.743 56.400 -0.167 0.000 0.801 33 E CB -0.258 29.376 29.700 -0.109 0.000 0.746 33 E HN 0.671 nan 8.360 nan 0.000 0.450 34 I N 0.923 121.393 120.570 -0.167 0.000 2.163 34 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 34 I C 2.591 178.636 176.117 -0.119 0.000 1.085 34 I CA 1.151 62.380 61.300 -0.119 0.000 1.347 34 I CB -0.388 37.609 38.000 -0.004 0.000 1.044 34 I HN 0.200 nan 8.210 nan 0.000 0.408 35 A N 0.696 123.461 122.820 -0.091 0.000 1.933 35 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 35 A C 2.530 180.067 177.584 -0.079 0.000 1.175 35 A CA 1.726 53.727 52.037 -0.059 0.000 0.628 35 A CB -0.804 18.152 19.000 -0.073 0.000 0.814 35 A HN 0.441 nan 8.150 nan 0.000 0.444 36 A N -0.155 122.549 122.820 -0.193 0.000 2.019 36 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 36 A C 2.302 179.704 177.584 -0.304 0.000 1.164 36 A CA 2.282 54.177 52.037 -0.237 0.000 0.644 36 A CB -1.309 17.484 19.000 -0.345 0.000 0.805 36 A HN 0.822 nan 8.150 nan 0.000 0.449 37 T N -3.716 110.603 114.554 -0.392 0.000 3.072 37 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 37 T C 1.723 176.394 174.700 -0.049 0.000 1.127 37 T CA 1.430 63.390 62.100 -0.232 0.000 1.107 37 T CB -0.301 68.449 68.868 -0.197 0.000 0.910 37 T HN 0.221 nan 8.240 nan 0.000 0.513 38 S N 0.691 116.393 115.700 0.004 0.000 2.453 38 S HA 0.304 4.774 4.470 -0.000 0.000 0.231 38 S C 1.698 176.309 174.600 0.019 0.000 1.005 38 S CA 0.648 58.878 58.200 0.051 0.000 0.949 38 S CB -0.765 62.546 63.200 0.186 0.000 0.774 38 S HN 1.049 nan 8.310 nan 0.000 0.510 39 G N 0.837 109.674 108.800 0.062 0.000 2.246 39 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 39 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 39 G C -0.109 174.809 174.900 0.030 0.000 1.055 39 G CA -0.093 45.042 45.100 0.059 0.000 0.851 39 G HN 0.467 nan 8.290 nan 0.000 0.500 40 Y N 0.198 120.520 120.300 0.036 0.000 2.652 40 Y HA 0.122 4.672 4.550 -0.000 0.000 0.344 40 Y C 1.898 177.870 175.900 0.120 0.000 1.254 40 Y CA 0.550 58.679 58.100 0.048 0.000 1.480 40 Y CB 0.503 38.953 38.460 -0.016 0.000 1.345 40 Y HN 0.194 nan 8.280 nan 0.000 0.617 41 D N 1.008 121.613 120.400 0.341 0.000 2.144 41 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 41 D C 0.063 176.704 176.300 0.569 0.000 0.978 41 D CA 1.412 55.660 54.000 0.413 0.000 0.833 41 D CB 0.073 41.157 40.800 0.474 0.000 0.961 41 D HN 0.546 nan 8.370 nan 0.000 0.470 42 W N -0.041 121.441 121.300 0.304 0.000 3.083 42 W HA 0.611 5.271 4.660 -0.000 0.000 0.333 42 W C -1.918 174.672 176.519 0.118 0.000 1.217 42 W CA -1.045 56.427 57.345 0.211 0.000 1.170 42 W CB 0.550 30.162 29.460 0.253 0.000 1.437 42 W HN -0.367 nan 8.180 nan 0.000 0.557 43 L N 3.969 125.254 121.223 0.102 0.000 2.404 43 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 43 L C -0.434 176.353 176.870 -0.137 0.000 0.980 43 L CA -0.968 53.793 54.840 -0.130 0.000 0.836 43 L CB 2.027 44.037 42.059 -0.082 0.000 1.238 43 L HN 0.316 nan 8.230 nan 0.000 0.408 44 L N 5.611 126.638 121.223 -0.327 0.000 2.261 44 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 44 L C -0.252 176.312 176.870 -0.511 0.000 1.059 44 L CA -0.057 54.495 54.840 -0.478 0.000 0.816 44 L CB 0.964 42.409 42.059 -1.024 0.000 1.191 44 L HN 0.558 nan 8.230 nan 0.000 0.431 45 I N 4.986 125.350 120.570 -0.342 0.000 2.308 45 I HA 0.047 4.217 4.170 -0.000 0.000 0.293 45 I C 0.189 176.137 176.117 -0.281 0.000 1.078 45 I CA -0.178 60.971 61.300 -0.251 0.000 1.292 45 I CB 0.669 38.576 38.000 -0.155 0.000 1.423 45 I HN 0.503 nan 8.210 nan 0.000 0.493 46 D N 5.930 126.164 120.400 -0.277 0.000 2.453 46 D HA 0.142 4.782 4.640 -0.000 0.000 0.223 46 D C 1.117 177.360 176.300 -0.095 0.000 1.183 46 D CA -0.159 53.706 54.000 -0.224 0.000 0.933 46 D CB 0.992 41.735 40.800 -0.095 0.000 1.038 46 D HN 0.655 nan 8.370 nan 0.000 0.513 47 G N 2.869 111.605 108.800 -0.107 0.000 3.181 47 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.219 47 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.219 47 G C 0.972 175.824 174.900 -0.081 0.000 1.182 47 G CA -0.182 44.872 45.100 -0.077 0.000 0.791 47 G HN 0.517 nan 8.290 nan 0.000 0.537 48 E N -0.467 119.681 120.200 -0.087 0.000 2.132 48 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 48 E C 1.113 177.505 176.600 -0.348 0.000 0.951 48 E CA 0.021 56.304 56.400 -0.195 0.000 0.843 48 E CB 0.206 29.800 29.700 -0.177 0.000 0.807 48 E HN 0.411 nan 8.360 nan 0.000 0.467 49 H N -0.648 118.467 119.070 0.076 0.000 2.594 49 H HA 0.427 4.983 4.556 -0.000 0.000 0.279 49 H C -0.357 175.011 175.328 0.066 0.000 1.042 49 H CA 0.408 56.504 56.048 0.080 0.000 1.177 49 H CB 1.161 30.988 29.762 0.109 0.000 1.524 49 H HN 0.062 nan 8.280 nan 0.000 0.537 50 A N 1.964 124.847 122.820 0.105 0.000 2.374 50 A HA 0.464 4.784 4.320 -0.000 0.000 0.317 50 A C -2.318 175.279 177.584 0.021 0.000 1.094 50 A CA -1.656 50.421 52.037 0.067 0.000 0.765 50 A CB 1.511 20.547 19.000 0.059 0.000 1.268 50 A HN -0.109 nan 8.150 nan 0.000 0.438 51 P HA 0.101 nan 4.420 nan 0.000 0.220 51 P C -0.841 176.456 177.300 -0.004 0.000 1.806 51 P CA -0.183 62.919 63.100 0.004 0.000 0.976 51 P CB -0.372 31.334 31.700 0.009 0.000 1.952 52 N N 1.284 119.976 118.700 -0.014 0.000 2.488 52 N HA 0.122 4.861 4.740 -0.000 0.000 0.274 52 N C 0.878 176.373 175.510 -0.026 0.000 1.111 52 N CA 0.323 53.361 53.050 -0.020 0.000 0.974 52 N CB 1.275 39.743 38.487 -0.032 0.000 1.089 52 N HN 0.278 nan 8.380 nan 0.000 0.465 53 T N -1.125 113.414 114.554 -0.026 0.000 2.824 53 T HA 0.210 4.560 4.350 -0.000 0.000 0.277 53 T C 1.615 176.285 174.700 -0.049 0.000 0.975 53 T CA -0.674 61.405 62.100 -0.035 0.000 0.966 53 T CB 0.835 69.684 68.868 -0.032 0.000 1.054 53 T HN 0.251 nan 8.240 nan 0.000 0.533 54 I N 0.810 121.348 120.570 -0.053 0.000 2.335 54 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 54 I C 2.441 178.509 176.117 -0.082 0.000 1.129 54 I CA 1.495 62.763 61.300 -0.053 0.000 1.402 54 I CB -0.758 37.212 38.000 -0.049 0.000 1.069 54 I HN 0.595 nan 8.210 nan 0.000 0.424 55 Q N 0.139 119.855 119.800 -0.139 0.000 2.119 55 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 55 Q C 1.877 177.618 176.000 -0.431 0.000 0.972 55 Q CA 1.609 57.225 55.803 -0.310 0.000 0.847 55 Q CB -0.422 28.172 28.738 -0.239 0.000 0.903 55 Q HN 0.565 nan 8.270 nan 0.000 0.433 56 D N 0.686 120.987 120.400 -0.164 0.000 2.117 56 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 56 D C 2.193 178.468 176.300 -0.043 0.000 0.987 56 D CA 0.695 54.662 54.000 -0.056 0.000 0.829 56 D CB -0.165 40.634 40.800 -0.002 0.000 0.961 56 D HN 0.202 nan 8.370 nan 0.000 0.460 57 L N -0.178 121.017 121.223 -0.047 0.000 2.012 57 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 57 L C 2.543 179.414 176.870 0.002 0.000 1.073 57 L CA 1.159 55.983 54.840 -0.026 0.000 0.748 57 L CB -0.630 41.411 42.059 -0.030 0.000 0.891 57 L HN 0.040 nan 8.230 nan 0.000 0.431 58 Y N 0.627 120.841 120.300 -0.143 0.000 2.114 58 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 58 Y C 2.705 178.614 175.900 0.014 0.000 1.165 58 Y CA 2.066 60.109 58.100 -0.095 0.000 1.148 58 Y CB -0.428 37.932 38.460 -0.166 0.000 0.972 58 Y HN 0.239 nan 8.280 nan 0.000 0.504 59 H N -1.530 117.642 119.070 0.169 0.000 2.389 59 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 59 H C 2.123 177.463 175.328 0.019 0.000 1.081 59 H CA 1.100 57.204 56.048 0.094 0.000 1.345 59 H CB -0.036 29.792 29.762 0.111 0.000 1.393 59 H HN 0.442 nan 8.280 nan 0.000 0.520 60 Q N 0.577 120.442 119.800 0.108 0.000 2.119 60 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 60 Q C 2.264 178.265 176.000 0.002 0.000 0.972 60 Q CA 0.887 56.714 55.803 0.040 0.000 0.847 60 Q CB 0.088 28.829 28.738 0.006 0.000 0.903 60 Q HN 0.482 nan 8.270 nan 0.000 0.433 61 L N 0.355 121.553 121.223 -0.042 0.000 2.046 61 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 61 L C 2.446 179.275 176.870 -0.069 0.000 1.077 61 L CA 1.346 56.138 54.840 -0.080 0.000 0.747 61 L CB -0.470 41.496 42.059 -0.156 0.000 0.896 61 L HN 0.308 nan 8.230 nan 0.000 0.432 62 Q N -0.264 119.486 119.800 -0.084 0.000 2.084 62 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 62 Q C 2.470 178.481 176.000 0.017 0.000 0.978 62 Q CA 1.577 57.354 55.803 -0.043 0.000 0.844 62 Q CB -0.270 28.464 28.738 -0.008 0.000 0.898 62 Q HN 0.568 nan 8.270 nan 0.000 0.426 63 A N 0.825 123.671 122.820 0.042 0.000 1.865 63 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 63 A C 2.271 179.948 177.584 0.154 0.000 1.191 63 A CA 1.980 54.060 52.037 0.072 0.000 0.623 63 A CB -0.944 18.083 19.000 0.045 0.000 0.826 63 A HN 0.363 nan 8.150 nan 0.000 0.444 64 V N -3.019 116.970 119.914 0.125 0.000 3.306 64 V HA 0.259 4.379 4.120 -0.000 0.000 0.264 64 V C 2.310 178.528 176.094 0.205 0.000 1.149 64 V CA 1.182 63.608 62.300 0.210 0.000 1.143 64 V CB -1.123 30.760 31.823 0.100 0.000 0.767 64 V HN 0.564 nan 8.190 nan 0.000 0.476 65 A N 2.061 124.931 122.820 0.083 0.000 1.927 65 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 65 A C 0.905 178.480 177.584 -0.016 0.000 1.185 65 A CA 2.367 54.418 52.037 0.022 0.000 0.639 65 A CB -2.016 16.978 19.000 -0.011 0.000 0.820 65 A HN 0.733 nan 8.150 nan 0.000 0.451 66 P HA 0.114 nan 4.420 nan 0.000 0.249 66 P C -0.430 176.666 177.300 -0.341 0.000 1.229 66 P CA 0.297 63.236 63.100 -0.268 0.000 0.788 66 P CB -0.081 31.372 31.700 -0.411 0.000 1.072 67 Y N -0.335 119.975 120.300 0.016 0.000 2.432 67 Y HA 0.500 5.050 4.550 -0.000 0.000 0.322 67 Y C 2.102 178.027 175.900 0.041 0.000 1.246 67 Y CA -0.563 57.553 58.100 0.027 0.000 1.268 67 Y CB 0.353 38.830 38.460 0.028 0.000 1.276 67 Y HN -0.218 nan 8.280 nan 0.000 0.499 68 A N 0.343 123.296 122.820 0.221 0.000 1.969 68 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 68 A C 1.059 178.745 177.584 0.170 0.000 1.169 68 A CA 0.776 52.906 52.037 0.155 0.000 0.635 68 A CB -0.794 18.283 19.000 0.129 0.000 0.810 68 A HN 0.593 nan 8.150 nan 0.000 0.445 69 S N 1.634 117.449 115.700 0.191 0.000 2.525 69 S HA 0.191 4.661 4.470 -0.000 0.000 0.285 69 S C -0.051 174.659 174.600 0.184 0.000 1.283 69 S CA -0.121 58.197 58.200 0.197 0.000 1.072 69 S CB 0.353 63.657 63.200 0.173 0.000 0.867 69 S HN 0.444 nan 8.310 nan 0.000 0.492 70 Q N 3.854 123.789 119.800 0.225 0.000 2.274 70 Q HA 0.342 4.682 4.340 -0.000 0.000 0.256 70 Q C -2.296 173.777 176.000 0.123 0.000 0.927 70 Q CA -2.403 53.509 55.803 0.181 0.000 0.939 70 Q CB 0.954 29.842 28.738 0.250 0.000 1.201 70 Q HN 0.391 nan 8.270 nan 0.000 0.426 71 P HA 0.226 nan 4.420 nan 0.000 0.279 71 P C -0.698 176.531 177.300 -0.118 0.000 1.239 71 P CA -0.335 62.750 63.100 -0.025 0.000 0.789 71 P CB 1.158 32.836 31.700 -0.037 0.000 0.933 72 V N 4.496 124.331 119.914 -0.131 0.000 2.588 72 V HA 0.369 4.489 4.120 -0.000 0.000 0.304 72 V C 0.286 176.260 176.094 -0.200 0.000 1.042 72 V CA -0.698 61.464 62.300 -0.229 0.000 0.877 72 V CB 2.064 33.739 31.823 -0.247 0.000 0.996 72 V HN 0.425 nan 8.190 nan 0.000 0.425 73 I N 4.364 124.815 120.570 -0.197 0.000 2.354 73 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 73 I C 0.146 176.152 176.117 -0.185 0.000 0.989 73 I CA -0.429 60.765 61.300 -0.176 0.000 1.188 73 I CB 1.730 39.651 38.000 -0.130 0.000 1.342 73 I HN 0.640 nan 8.210 nan 0.000 0.457 74 R N 8.735 129.114 120.500 -0.202 0.000 2.265 74 R HA 0.455 4.795 4.340 -0.000 0.000 0.328 74 R C -2.559 173.670 176.300 -0.118 0.000 0.969 74 R CA -1.331 54.671 56.100 -0.164 0.000 0.832 74 R CB 1.492 31.678 30.300 -0.190 0.000 1.139 74 R HN 0.315 nan 8.270 nan 0.000 0.457 75 P HA 0.035 nan 4.420 nan 0.000 0.279 75 P C 0.723 177.979 177.300 -0.073 0.000 1.276 75 P CA -0.435 62.620 63.100 -0.075 0.000 0.801 75 P CB 0.998 32.660 31.700 -0.062 0.000 1.127 76 V N -0.772 119.100 119.914 -0.070 0.000 2.392 76 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 76 V C 1.209 177.261 176.094 -0.069 0.000 1.059 76 V CA 2.022 64.273 62.300 -0.083 0.000 1.051 76 V CB -1.597 30.184 31.823 -0.070 0.000 0.658 76 V HN 0.764 nan 8.190 nan 0.000 0.455 77 E N -0.921 119.250 120.200 -0.047 0.000 2.430 77 E HA 0.552 4.902 4.350 -0.000 0.000 0.279 77 E C 0.049 176.634 176.600 -0.026 0.000 1.003 77 E CA -0.367 56.014 56.400 -0.031 0.000 0.801 77 E CB 1.317 31.004 29.700 -0.021 0.000 1.313 77 E HN -0.006 nan 8.360 nan 0.000 0.459 78 G N 0.975 109.765 108.800 -0.016 0.000 3.581 78 G HA2 0.198 4.158 3.960 -0.000 0.000 0.255 78 G HA3 0.198 4.158 3.960 -0.000 0.000 0.255 78 G C 0.179 175.072 174.900 -0.012 0.000 1.121 78 G CA 0.041 45.131 45.100 -0.016 0.000 1.739 78 G HN 0.486 nan 8.290 nan 0.000 0.646 79 S N -0.612 115.079 115.700 -0.014 0.000 2.603 79 S HA 0.292 4.762 4.470 -0.000 0.000 0.268 79 S C 1.361 175.953 174.600 -0.013 0.000 1.317 79 S CA -0.539 57.655 58.200 -0.011 0.000 1.012 79 S CB 2.079 65.273 63.200 -0.010 0.000 0.926 79 S HN 0.312 nan 8.310 nan 0.000 0.539 80 K N 1.340 121.735 120.400 -0.008 0.000 2.034 80 K HA -0.095 4.225 4.320 -0.000 0.000 0.214 80 K C -0.731 175.864 176.600 -0.008 0.000 1.051 80 K CA 1.899 58.182 56.287 -0.007 0.000 0.931 80 K CB -1.282 31.218 32.500 -0.000 0.000 0.715 80 K HN 0.594 nan 8.250 nan 0.000 0.446 81 P HA -0.124 nan 4.420 nan 0.000 0.219 81 P C 1.347 178.639 177.300 -0.014 0.000 1.150 81 P CA 1.289 64.385 63.100 -0.007 0.000 0.814 81 P CB -0.023 31.673 31.700 -0.006 0.000 0.787 82 L N -1.196 120.016 121.223 -0.018 0.000 2.156 82 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 82 L C 2.664 179.516 176.870 -0.030 0.000 1.095 82 L CA 0.975 55.800 54.840 -0.025 0.000 0.770 82 L CB -0.677 41.365 42.059 -0.029 0.000 0.914 82 L HN -0.143 nan 8.230 nan 0.000 0.439 83 I N 0.036 120.587 120.570 -0.030 0.000 2.315 83 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 83 I C 2.693 178.788 176.117 -0.036 0.000 1.117 83 I CA 1.131 62.408 61.300 -0.039 0.000 1.404 83 I CB -0.254 37.722 38.000 -0.040 0.000 1.071 83 I HN 0.250 nan 8.210 nan 0.000 0.419 84 K N 1.133 121.518 120.400 -0.025 0.000 2.009 84 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 84 K C 2.142 178.734 176.600 -0.012 0.000 1.049 84 K CA 1.780 58.059 56.287 -0.013 0.000 0.929 84 K CB -0.129 32.373 32.500 0.003 0.000 0.714 84 K HN 0.320 nan 8.250 nan 0.000 0.440 85 Q N 0.141 119.933 119.800 -0.015 0.000 2.077 85 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 85 Q C 2.223 178.215 176.000 -0.014 0.000 0.989 85 Q CA 2.331 58.125 55.803 -0.015 0.000 0.853 85 Q CB -0.270 28.456 28.738 -0.020 0.000 0.907 85 Q HN 0.462 nan 8.270 nan 0.000 0.418 86 V N -1.966 117.934 119.914 -0.024 0.000 2.548 86 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 86 V C 2.079 178.155 176.094 -0.031 0.000 1.055 86 V CA 1.142 63.426 62.300 -0.027 0.000 1.065 86 V CB -0.776 31.019 31.823 -0.046 0.000 0.681 86 V HN 0.240 nan 8.190 nan 0.000 0.462 87 L N 0.231 121.433 121.223 -0.034 0.000 2.046 87 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 87 L C 2.575 179.434 176.870 -0.018 0.000 1.077 87 L CA 2.001 56.824 54.840 -0.028 0.000 0.747 87 L CB -0.846 41.187 42.059 -0.043 0.000 0.896 87 L HN 0.303 nan 8.230 nan 0.000 0.432 88 D N 0.385 120.773 120.400 -0.021 0.000 2.219 88 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 88 D C 2.009 178.268 176.300 -0.068 0.000 0.970 88 D CA 1.161 55.132 54.000 -0.049 0.000 0.851 88 D CB -0.003 40.779 40.800 -0.030 0.000 0.943 88 D HN 0.527 nan 8.370 nan 0.000 0.488 89 I N -3.351 117.217 120.570 -0.003 0.000 3.564 89 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 89 I C 1.171 177.259 176.117 -0.049 0.000 1.289 89 I CA 0.611 61.956 61.300 0.075 0.000 1.325 89 I CB -0.156 37.987 38.000 0.237 0.000 1.039 89 I HN -0.015 nan 8.210 nan 0.000 0.474 90 G N 1.475 110.227 108.800 -0.079 0.000 2.132 90 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.234 90 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.234 90 G C 0.377 175.239 174.900 -0.063 0.000 0.989 90 G CA -0.093 44.956 45.100 -0.085 0.000 0.676 90 G HN 0.950 nan 8.290 nan 0.000 0.522 91 A N 0.019 122.804 122.820 -0.060 0.000 2.473 91 A HA 0.558 4.878 4.320 -0.000 0.000 0.282 91 A C 1.219 178.764 177.584 -0.065 0.000 1.163 91 A CA 0.972 52.966 52.037 -0.071 0.000 0.827 91 A CB 0.110 19.063 19.000 -0.078 0.000 1.098 91 A HN 0.608 nan 8.150 nan 0.000 0.515 92 Q N 1.328 121.089 119.800 -0.066 0.000 2.408 92 Q HA 0.049 4.389 4.340 -0.000 0.000 0.205 92 Q C -0.345 175.599 176.000 -0.094 0.000 0.919 92 Q CA 0.696 56.465 55.803 -0.057 0.000 0.932 92 Q CB 0.442 29.164 28.738 -0.027 0.000 1.058 92 Q HN 0.697 nan 8.270 nan 0.000 0.517 93 T N 1.358 115.823 114.554 -0.150 0.000 2.840 93 T HA 0.506 4.856 4.350 -0.000 0.000 0.287 93 T C -0.732 173.827 174.700 -0.236 0.000 0.991 93 T CA -0.477 61.483 62.100 -0.234 0.000 0.964 93 T CB 1.151 69.754 68.868 -0.441 0.000 0.954 93 T HN 0.023 nan 8.240 nan 0.000 0.438 94 L N 3.400 124.504 121.223 -0.198 0.000 2.334 94 L HA 0.663 5.003 4.340 -0.000 0.000 0.276 94 L C -0.821 175.945 176.870 -0.173 0.000 1.014 94 L CA -1.271 53.469 54.840 -0.167 0.000 0.815 94 L CB 1.769 43.759 42.059 -0.116 0.000 1.268 94 L HN 0.392 nan 8.230 nan 0.000 0.428 95 L N 4.642 125.766 121.223 -0.166 0.000 2.294 95 L HA 0.510 4.850 4.340 -0.000 0.000 0.283 95 L C -0.696 176.120 176.870 -0.089 0.000 1.015 95 L CA -0.113 54.647 54.840 -0.132 0.000 0.831 95 L CB 0.911 42.860 42.059 -0.184 0.000 1.217 95 L HN 0.303 nan 8.230 nan 0.000 0.420 96 I N 7.743 128.291 120.570 -0.037 0.000 2.321 96 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 96 I C -2.134 173.996 176.117 0.021 0.000 0.998 96 I CA -2.289 59.002 61.300 -0.015 0.000 1.227 96 I CB 1.164 39.161 38.000 -0.006 0.000 1.368 96 I HN 0.451 nan 8.210 nan 0.000 0.466 97 P HA 0.320 nan 4.420 nan 0.000 0.278 97 P C -0.279 177.062 177.300 0.067 0.000 1.258 97 P CA -0.522 62.616 63.100 0.064 0.000 0.811 97 P CB 0.819 32.557 31.700 0.063 0.000 1.063 98 M N -2.225 117.430 119.600 0.092 0.000 2.297 98 M HA -0.144 4.336 4.480 -0.000 0.000 0.200 98 M C -0.692 175.647 176.300 0.066 0.000 0.414 98 M CA 0.352 55.699 55.300 0.079 0.000 0.449 98 M CB -2.386 30.252 32.600 0.064 0.000 1.436 98 M HN -0.013 nan 8.290 nan 0.000 0.912 99 V N 1.127 121.087 119.914 0.077 0.000 2.322 99 V HA 0.115 4.235 4.120 -0.000 0.000 0.258 99 V C 0.825 176.959 176.094 0.066 0.000 1.074 99 V CA 0.030 62.369 62.300 0.065 0.000 0.909 99 V CB 1.130 32.995 31.823 0.069 0.000 1.090 99 V HN 0.338 nan 8.190 nan 0.000 0.486 100 D N 2.119 122.551 120.400 0.053 0.000 2.366 100 D HA 0.084 4.724 4.640 -0.000 0.000 0.205 100 D C 1.120 177.445 176.300 0.042 0.000 1.022 100 D CA 0.749 54.778 54.000 0.049 0.000 0.868 100 D CB 0.846 41.671 40.800 0.043 0.000 0.953 100 D HN 0.690 nan 8.370 nan 0.000 0.514 101 T N -3.687 110.889 114.554 0.038 0.000 2.883 101 T HA 0.650 5.000 4.350 -0.000 0.000 0.296 101 T C 1.024 175.743 174.700 0.031 0.000 1.117 101 T CA -0.348 61.771 62.100 0.032 0.000 1.006 101 T CB 2.060 70.943 68.868 0.026 0.000 1.191 101 T HN -0.183 nan 8.240 nan 0.000 0.508 102 A N 0.423 123.260 122.820 0.028 0.000 1.972 102 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 102 A C 2.123 179.721 177.584 0.023 0.000 1.169 102 A CA 2.044 54.097 52.037 0.027 0.000 0.635 102 A CB -1.071 17.943 19.000 0.024 0.000 0.810 102 A HN 0.938 nan 8.150 nan 0.000 0.446 103 E N 0.198 120.411 120.200 0.021 0.000 2.106 103 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 103 E C 2.086 178.698 176.600 0.019 0.000 0.984 103 E CA 1.715 58.126 56.400 0.018 0.000 0.806 103 E CB -0.371 29.338 29.700 0.016 0.000 0.750 103 E HN 0.711 nan 8.360 nan 0.000 0.458 104 Q N -0.441 119.372 119.800 0.021 0.000 2.050 104 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 104 Q C 2.186 178.199 176.000 0.022 0.000 0.980 104 Q CA 1.528 57.344 55.803 0.021 0.000 0.840 104 Q CB -0.258 28.496 28.738 0.026 0.000 0.898 104 Q HN 0.386 nan 8.270 nan 0.000 0.424 105 A N 1.286 124.122 122.820 0.026 0.000 1.883 105 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 105 A C 1.990 179.585 177.584 0.019 0.000 1.186 105 A CA 1.472 53.526 52.037 0.027 0.000 0.624 105 A CB -0.474 18.546 19.000 0.034 0.000 0.822 105 A HN 0.231 nan 8.150 nan 0.000 0.444 106 R N -0.772 119.740 120.500 0.019 0.000 2.091 106 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 106 R C 2.460 178.768 176.300 0.013 0.000 1.136 106 R CA 1.801 57.910 56.100 0.016 0.000 0.959 106 R CB -0.355 29.956 30.300 0.018 0.000 0.856 106 R HN 0.694 nan 8.270 nan 0.000 0.437 107 Q N -0.045 119.763 119.800 0.012 0.000 2.119 107 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 107 Q C 2.188 178.191 176.000 0.004 0.000 0.972 107 Q CA 1.219 57.027 55.803 0.009 0.000 0.847 107 Q CB 0.105 28.849 28.738 0.010 0.000 0.903 107 Q HN 0.155 nan 8.270 nan 0.000 0.433 108 V N -0.102 119.814 119.914 0.003 0.000 2.307 108 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 108 V C 2.164 178.250 176.094 -0.013 0.000 1.045 108 V CA 1.373 63.670 62.300 -0.005 0.000 1.024 108 V CB -0.395 31.429 31.823 0.001 0.000 0.651 108 V HN 0.194 nan 8.190 nan 0.000 0.449 109 V N -0.291 119.619 119.914 -0.008 0.000 2.287 109 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 109 V C 2.686 178.770 176.094 -0.016 0.000 1.053 109 V CA 2.443 64.734 62.300 -0.014 0.000 1.027 109 V CB -0.745 31.075 31.823 -0.005 0.000 0.646 109 V HN 0.631 nan 8.190 nan 0.000 0.447 110 S N -0.007 115.692 115.700 -0.001 0.000 2.382 110 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 110 S C 2.094 176.689 174.600 -0.008 0.000 1.027 110 S CA 1.537 59.742 58.200 0.008 0.000 0.991 110 S CB -0.364 62.846 63.200 0.017 0.000 0.823 110 S HN 0.621 nan 8.310 nan 0.000 0.469 111 A N 0.553 123.363 122.820 -0.016 0.000 2.070 111 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 111 A C 2.289 179.835 177.584 -0.062 0.000 1.159 111 A CA 2.089 54.109 52.037 -0.028 0.000 0.656 111 A CB -1.186 17.800 19.000 -0.023 0.000 0.800 111 A HN 0.785 nan 8.150 nan 0.000 0.453 112 T N -3.310 111.199 114.554 -0.075 0.000 3.081 112 T HA 0.265 4.615 4.350 -0.000 0.000 0.250 112 T C 0.723 175.312 174.700 -0.186 0.000 1.100 112 T CA -0.185 61.842 62.100 -0.122 0.000 1.038 112 T CB -0.055 68.753 68.868 -0.100 0.000 0.962 112 T HN 0.392 nan 8.240 nan 0.000 0.516 113 R N 0.225 120.642 120.500 -0.139 0.000 2.637 113 R HA 0.544 4.884 4.340 -0.000 0.000 0.291 113 R C -1.197 175.062 176.300 -0.068 0.000 0.963 113 R CA -0.875 55.147 56.100 -0.130 0.000 0.901 113 R CB 1.106 31.395 30.300 -0.018 0.000 1.160 113 R HN 0.175 nan 8.270 nan 0.000 0.457 114 Y N 1.966 122.297 120.300 0.051 0.000 2.426 114 Y HA 0.121 4.671 4.550 -0.000 0.000 0.344 114 Y C -1.693 174.258 175.900 0.085 0.000 1.256 114 Y CA -1.777 56.361 58.100 0.062 0.000 1.451 114 Y CB -0.102 38.394 38.460 0.060 0.000 1.342 114 Y HN 0.393 nan 8.280 nan 0.000 0.600 115 P HA 0.006 nan 4.420 nan 0.000 0.270 115 P C -1.848 175.513 177.300 0.102 0.000 1.223 115 P CA -0.778 62.393 63.100 0.119 0.000 0.785 115 P CB 0.237 31.978 31.700 0.068 0.000 0.923 116 P HA -0.011 nan 4.420 nan 0.000 0.245 116 P C 0.622 177.789 177.300 -0.221 0.000 1.206 116 P CA 0.977 63.977 63.100 -0.167 0.000 0.781 116 P CB -0.026 31.514 31.700 -0.266 0.000 0.994 117 Y N 0.560 120.880 120.300 0.034 0.000 2.263 117 Y HA 0.107 4.657 4.550 -0.000 0.000 0.292 117 Y C 2.082 177.992 175.900 0.016 0.000 1.130 117 Y CA 1.269 59.381 58.100 0.020 0.000 1.179 117 Y CB -0.727 37.742 38.460 0.015 0.000 0.998 117 Y HN 0.013 nan 8.280 nan 0.000 0.532 118 G N -0.717 108.177 108.800 0.157 0.000 3.262 118 G HA2 0.467 4.427 3.960 -0.000 0.000 0.229 118 G HA3 0.467 4.427 3.960 -0.000 0.000 0.229 118 G C -0.454 174.486 174.900 0.066 0.000 1.280 118 G CA -0.575 44.575 45.100 0.084 0.000 0.951 118 G HN 0.131 nan 8.290 nan 0.000 0.589 119 E N -0.644 119.583 120.200 0.046 0.000 2.758 119 E HA 0.172 4.522 4.350 -0.000 0.000 0.215 119 E C 0.567 177.199 176.600 0.054 0.000 0.985 119 E CA -0.461 55.968 56.400 0.048 0.000 1.102 119 E CB 1.147 30.864 29.700 0.029 0.000 1.042 119 E HN 0.289 nan 8.360 nan 0.000 0.480 120 R N 1.598 122.122 120.500 0.040 0.000 2.504 120 R HA 0.064 4.404 4.340 -0.000 0.000 0.291 120 R C 0.281 176.692 176.300 0.185 0.000 0.974 120 R CA 0.257 56.375 56.100 0.029 0.000 1.077 120 R CB 0.311 30.494 30.300 -0.194 0.000 0.926 120 R HN 0.130 nan 8.270 nan 0.000 0.407 121 G N 2.741 111.627 108.800 0.144 0.000 2.442 121 G HA2 0.251 4.211 3.960 -0.000 0.000 0.249 121 G HA3 0.251 4.211 3.960 -0.000 0.000 0.249 121 G C -0.450 174.612 174.900 0.270 0.000 1.263 121 G CA -0.654 44.542 45.100 0.160 0.000 0.846 121 G HN 0.467 nan 8.290 nan 0.000 0.555 122 V N 2.048 122.067 119.914 0.174 0.000 2.385 122 V HA 0.643 4.763 4.120 -0.000 0.000 0.269 122 V C 1.004 177.115 176.094 0.028 0.000 1.043 122 V CA 0.713 63.044 62.300 0.051 0.000 0.906 122 V CB 1.006 32.726 31.823 -0.171 0.000 0.995 122 V HN 1.161 nan 8.190 nan 0.000 0.467 123 G N 3.079 111.910 108.800 0.051 0.000 5.413 123 G HA2 0.309 4.269 3.960 -0.000 0.000 0.206 123 G HA3 0.309 4.269 3.960 -0.000 0.000 0.206 123 G C 0.564 175.445 174.900 -0.032 0.000 0.794 123 G CA 0.411 45.512 45.100 0.001 0.000 0.751 123 G HN 0.866 nan 8.290 nan 0.000 0.334 124 A N 0.537 123.331 122.820 -0.044 0.000 2.123 124 A HA 0.275 4.595 4.320 -0.000 0.000 0.214 124 A C 2.446 179.824 177.584 -0.344 0.000 1.152 124 A CA 1.988 53.895 52.037 -0.216 0.000 0.728 124 A CB -0.189 18.619 19.000 -0.321 0.000 0.814 124 A HN 1.217 nan 8.150 nan 0.000 0.464 125 S N -0.091 115.487 115.700 -0.203 0.000 2.522 125 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 125 S C 1.073 175.621 174.600 -0.088 0.000 0.986 125 S CA 1.013 59.123 58.200 -0.149 0.000 0.929 125 S CB -0.595 62.569 63.200 -0.060 0.000 0.769 125 S HN 0.985 nan 8.310 nan 0.000 0.529 126 V N -2.043 117.823 119.914 -0.080 0.000 3.043 126 V HA 0.875 4.995 4.120 -0.000 0.000 0.357 126 V C 0.163 176.233 176.094 -0.039 0.000 1.372 126 V CA -0.303 62.013 62.300 0.028 0.000 1.214 126 V CB -0.934 30.919 31.823 0.049 0.000 1.224 126 V HN 0.631 nan 8.190 nan 0.000 0.507 127 A N 0.410 123.015 122.820 -0.359 0.000 2.552 127 A HA 0.732 5.052 4.320 -0.000 0.000 0.288 127 A C 0.800 177.633 177.584 -1.252 0.000 1.193 127 A CA -0.321 51.399 52.037 -0.528 0.000 0.713 127 A CB 1.189 20.035 19.000 -0.257 0.000 1.305 127 A HN 0.127 nan 8.150 nan 0.000 0.424 128 R N -0.570 119.319 120.500 -1.018 0.000 2.115 128 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 128 R C 1.954 177.834 176.300 -0.700 0.000 1.111 128 R CA 1.900 57.285 56.100 -1.192 0.000 0.976 128 R CB -0.409 29.656 30.300 -0.392 0.000 0.870 128 R HN 0.844 nan 8.270 nan 0.000 0.445 129 A N 0.732 123.246 122.820 -0.510 0.000 1.927 129 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 129 A C 2.018 179.261 177.584 -0.568 0.000 1.185 129 A CA 1.967 53.751 52.037 -0.422 0.000 0.639 129 A CB -0.600 18.160 19.000 -0.399 0.000 0.820 129 A HN 0.489 nan 8.150 nan 0.000 0.451 130 A N -1.892 120.477 122.820 -0.752 0.000 2.460 130 A HA 0.402 4.722 4.320 -0.000 0.000 0.258 130 A C 0.620 178.029 177.584 -0.293 0.000 1.300 130 A CA -0.300 51.411 52.037 -0.543 0.000 0.913 130 A CB -0.054 18.585 19.000 -0.601 0.000 1.031 130 A HN 0.297 nan 8.150 nan 0.000 0.512 131 R N -0.446 119.827 120.500 -0.377 0.000 3.184 131 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 131 R C -0.655 175.724 176.300 0.130 0.000 0.907 131 R CA 0.729 56.728 56.100 -0.168 0.000 0.618 131 R CB -2.619 27.724 30.300 0.072 0.000 1.016 131 R HN 0.854 nan 8.270 nan 0.000 0.469 132 W N -1.209 120.066 121.300 -0.042 0.000 5.963 132 W HA -0.290 4.370 4.660 -0.000 0.000 0.400 132 W C 1.213 177.717 176.519 -0.025 0.000 1.530 132 W CA 1.231 58.557 57.345 -0.031 0.000 1.004 132 W CB -2.184 27.269 29.460 -0.011 0.000 2.706 132 W HN 0.839 nan 8.180 nan 0.000 1.495 133 G N -1.182 107.648 108.800 0.050 0.000 2.176 133 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.253 133 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.253 133 G C 1.049 175.990 174.900 0.067 0.000 0.979 133 G CA 0.658 45.789 45.100 0.052 0.000 0.641 133 G HN 0.290 nan 8.290 nan 0.000 0.530 134 R N -0.066 120.486 120.500 0.088 0.000 2.193 134 R HA 0.247 4.587 4.340 -0.000 0.000 0.213 134 R C 1.383 177.722 176.300 0.064 0.000 1.055 134 R CA 0.615 56.764 56.100 0.081 0.000 0.995 134 R CB -0.029 30.334 30.300 0.105 0.000 0.893 134 R HN 0.463 nan 8.270 nan 0.000 0.459 135 I N 2.876 123.481 120.570 0.058 0.000 2.347 135 I HA 0.047 4.217 4.170 -0.000 0.000 0.294 135 I C 0.052 176.226 176.117 0.094 0.000 1.090 135 I CA -0.278 61.072 61.300 0.083 0.000 1.314 135 I CB -0.026 38.050 38.000 0.126 0.000 1.423 135 I HN 0.159 nan 8.210 nan 0.000 0.503 136 E N 6.021 126.267 120.200 0.076 0.000 2.338 136 E HA 0.134 4.484 4.350 -0.000 0.000 0.272 136 E C -0.037 176.607 176.600 0.075 0.000 1.029 136 E CA -0.382 56.058 56.400 0.066 0.000 0.872 136 E CB 0.305 30.033 29.700 0.045 0.000 1.015 136 E HN 0.468 nan 8.360 nan 0.000 0.417 137 N N 1.529 120.272 118.700 0.072 0.000 2.688 137 N HA -0.292 4.448 4.740 -0.000 0.000 0.258 137 N C 0.086 175.648 175.510 0.088 0.000 1.016 137 N CA 0.105 53.194 53.050 0.064 0.000 0.747 137 N CB -1.064 37.442 38.487 0.031 0.000 0.895 137 N HN 0.571 nan 8.380 nan 0.000 0.543 138 Y N 0.602 120.908 120.300 0.010 0.000 2.165 138 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 138 Y C 2.085 178.023 175.900 0.064 0.000 1.155 138 Y CA 1.974 60.090 58.100 0.027 0.000 1.164 138 Y CB -0.006 38.467 38.460 0.021 0.000 0.978 138 Y HN 0.379 nan 8.280 nan 0.000 0.513 139 M N -0.503 119.137 119.600 0.067 0.000 2.213 139 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 139 M C 2.428 178.713 176.300 -0.025 0.000 1.062 139 M CA 1.465 56.784 55.300 0.032 0.000 1.105 139 M CB -0.446 32.153 32.600 -0.002 0.000 1.385 139 M HN 0.457 nan 8.290 nan 0.000 0.417 140 A N -0.025 122.776 122.820 -0.031 0.000 1.898 140 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 140 A C 2.005 179.539 177.584 -0.084 0.000 1.181 140 A CA 1.373 53.385 52.037 -0.041 0.000 0.620 140 A CB -0.524 18.465 19.000 -0.019 0.000 0.819 140 A HN 0.541 nan 8.150 nan 0.000 0.442 141 Q N -0.984 118.744 119.800 -0.120 0.000 2.331 141 Q HA 0.004 4.344 4.340 -0.000 0.000 0.203 141 Q C 2.037 177.916 176.000 -0.202 0.000 0.944 141 Q CA 0.936 56.660 55.803 -0.131 0.000 0.892 141 Q CB -0.094 28.587 28.738 -0.096 0.000 0.983 141 Q HN 0.497 nan 8.270 nan 0.000 0.482 142 V N 1.547 121.258 119.914 -0.339 0.000 2.358 142 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 142 V C 1.487 177.435 176.094 -0.244 0.000 1.047 142 V CA 1.797 63.836 62.300 -0.435 0.000 1.035 142 V CB -0.288 31.068 31.823 -0.779 0.000 0.658 142 V HN 0.365 nan 8.190 nan 0.000 0.452 143 N N 0.588 119.174 118.700 -0.189 0.000 2.104 143 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 143 N C 1.598 177.038 175.510 -0.117 0.000 1.024 143 N CA 1.939 54.902 53.050 -0.146 0.000 0.853 143 N CB -0.659 37.747 38.487 -0.135 0.000 1.008 143 N HN 0.547 nan 8.380 nan 0.000 0.424 144 D N -0.422 119.913 120.400 -0.108 0.000 2.219 144 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 144 D C 1.043 177.302 176.300 -0.069 0.000 0.970 144 D CA 0.735 54.686 54.000 -0.081 0.000 0.851 144 D CB 0.010 40.767 40.800 -0.072 0.000 0.943 144 D HN 0.077 nan 8.370 nan 0.000 0.488 145 S N -1.019 114.634 115.700 -0.079 0.000 2.540 145 S HA 0.226 4.696 4.470 -0.000 0.000 0.218 145 S C 0.609 175.177 174.600 -0.053 0.000 0.977 145 S CA -0.307 57.861 58.200 -0.055 0.000 0.918 145 S CB 0.673 63.846 63.200 -0.045 0.000 0.806 145 S HN 0.166 nan 8.310 nan 0.000 0.496 146 L N 1.310 122.488 121.223 -0.075 0.000 2.292 146 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 146 L C -0.314 176.518 176.870 -0.065 0.000 1.065 146 L CA -0.536 54.259 54.840 -0.075 0.000 0.806 146 L CB 1.228 43.228 42.059 -0.099 0.000 1.175 146 L HN 0.162 nan 8.230 nan 0.000 0.431 147 C N 5.624 124.886 119.300 -0.063 0.000 2.322 147 C HA 0.601 5.061 4.460 -0.000 0.000 0.324 147 C C -0.463 174.471 174.990 -0.094 0.000 1.249 147 C CA -0.671 58.313 59.018 -0.056 0.000 1.453 147 C CB 0.678 28.423 27.740 0.009 0.000 2.145 147 C HN 0.647 nan 8.230 nan 0.000 0.466 148 L N 7.705 128.880 121.223 -0.080 0.000 2.298 148 L HA 0.713 5.053 4.340 -0.000 0.000 0.284 148 L C -0.945 175.887 176.870 -0.064 0.000 1.013 148 L CA -0.094 54.701 54.840 -0.075 0.000 0.824 148 L CB 1.059 43.087 42.059 -0.053 0.000 1.221 148 L HN 0.659 nan 8.230 nan 0.000 0.418 149 L N 6.386 127.564 121.223 -0.074 0.000 2.333 149 L HA 0.748 5.088 4.340 -0.000 0.000 0.280 149 L C -0.354 176.558 176.870 0.070 0.000 1.004 149 L CA -1.052 53.783 54.840 -0.007 0.000 0.820 149 L CB 1.786 43.781 42.059 -0.106 0.000 1.247 149 L HN 0.465 nan 8.230 nan 0.000 0.416 150 V N 0.147 120.150 119.914 0.149 0.000 2.667 150 V HA 0.537 4.657 4.120 -0.000 0.000 0.308 150 V C -0.454 175.783 176.094 0.237 0.000 1.048 150 V CA -0.737 61.649 62.300 0.144 0.000 0.928 150 V CB 1.731 33.616 31.823 0.104 0.000 1.004 150 V HN 0.813 nan 8.190 nan 0.000 0.444 151 Q N 2.205 122.130 119.800 0.209 0.000 2.303 151 Q HA 0.594 4.934 4.340 -0.000 0.000 0.257 151 Q C -0.504 175.627 176.000 0.219 0.000 0.941 151 Q CA -0.661 55.319 55.803 0.296 0.000 0.931 151 Q CB 2.037 30.930 28.738 0.259 0.000 1.215 151 Q HN 0.997 nan 8.270 nan 0.000 0.437 152 V N 0.719 120.764 119.914 0.219 0.000 2.293 152 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 152 V C -0.032 176.143 176.094 0.135 0.000 1.021 152 V CA -0.387 62.001 62.300 0.147 0.000 0.815 152 V CB 0.673 32.569 31.823 0.121 0.000 1.025 152 V HN 0.999 nan 8.190 nan 0.000 0.448 153 E N 2.998 123.271 120.200 0.121 0.000 2.948 153 E HA 0.329 4.679 4.350 -0.000 0.000 0.186 153 E C 0.039 176.689 176.600 0.084 0.000 0.951 153 E CA 0.038 56.502 56.400 0.106 0.000 1.308 153 E CB 0.697 30.480 29.700 0.138 0.000 1.037 153 E HN 0.815 nan 8.360 nan 0.000 0.469 154 S N -0.543 115.202 115.700 0.075 0.000 2.661 154 S HA 0.369 4.839 4.470 -0.000 0.000 0.285 154 S C 0.637 175.269 174.600 0.054 0.000 1.138 154 S CA -0.831 57.405 58.200 0.061 0.000 0.855 154 S CB 2.473 65.707 63.200 0.056 0.000 1.136 154 S HN 0.063 nan 8.310 nan 0.000 0.484 155 K N 0.309 120.735 120.400 0.045 0.000 2.032 155 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 155 K C 1.745 178.365 176.600 0.034 0.000 1.048 155 K CA 2.214 58.523 56.287 0.037 0.000 0.927 155 K CB -0.906 31.610 32.500 0.026 0.000 0.712 155 K HN 0.744 nan 8.250 nan 0.000 0.441 156 T N 0.764 115.338 114.554 0.032 0.000 2.708 156 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 156 T C 1.853 176.574 174.700 0.036 0.000 1.037 156 T CA 1.367 63.486 62.100 0.030 0.000 1.146 156 T CB -0.317 68.568 68.868 0.029 0.000 0.865 156 T HN 0.422 nan 8.240 nan 0.000 0.435 157 A N 1.261 124.108 122.820 0.045 0.000 1.908 157 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 157 A C 2.343 179.957 177.584 0.050 0.000 1.181 157 A CA 1.243 53.312 52.037 0.053 0.000 0.627 157 A CB -0.936 18.105 19.000 0.068 0.000 0.818 157 A HN 0.457 nan 8.150 nan 0.000 0.445 158 L N -0.560 120.692 121.223 0.048 0.000 2.012 158 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 158 L C 2.092 178.980 176.870 0.031 0.000 1.073 158 L CA 1.857 56.722 54.840 0.041 0.000 0.748 158 L CB -0.720 41.362 42.059 0.039 0.000 0.891 158 L HN 0.359 nan 8.230 nan 0.000 0.431 159 D N -0.039 120.378 120.400 0.028 0.000 2.182 159 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 159 D C 1.421 177.735 176.300 0.022 0.000 0.986 159 D CA 1.055 55.068 54.000 0.022 0.000 0.847 159 D CB -0.188 40.623 40.800 0.020 0.000 0.942 159 D HN 0.288 nan 8.370 nan 0.000 0.467 160 N N 0.140 118.856 118.700 0.028 0.000 2.235 160 N HA 0.015 4.755 4.740 -0.000 0.000 0.209 160 N C 1.488 177.018 175.510 0.032 0.000 1.122 160 N CA -0.142 52.925 53.050 0.028 0.000 0.845 160 N CB 0.505 39.010 38.487 0.030 0.000 1.004 160 N HN 0.123 nan 8.380 nan 0.000 0.499 161 L N 1.272 122.514 121.223 0.033 0.000 2.046 161 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 161 L C 1.325 178.216 176.870 0.034 0.000 1.077 161 L CA 1.926 56.789 54.840 0.038 0.000 0.747 161 L CB -0.383 41.698 42.059 0.036 0.000 0.896 161 L HN -0.006 nan 8.230 nan 0.000 0.432 162 D N -0.502 119.914 120.400 0.025 0.000 2.097 162 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 162 D C 2.084 178.398 176.300 0.024 0.000 0.989 162 D CA 1.437 55.450 54.000 0.022 0.000 0.827 162 D CB -0.047 40.762 40.800 0.015 0.000 0.966 162 D HN 0.531 nan 8.370 nan 0.000 0.456 163 E N 0.146 120.360 120.200 0.023 0.000 2.051 163 E HA -0.126 4.223 4.350 -0.000 0.000 0.192 163 E C 2.362 178.979 176.600 0.028 0.000 0.991 163 E CA 0.458 56.872 56.400 0.023 0.000 0.799 163 E CB -0.040 29.673 29.700 0.021 0.000 0.748 163 E HN 0.237 nan 8.360 nan 0.000 0.449 164 I N 0.895 121.485 120.570 0.034 0.000 2.208 164 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 164 I C 2.333 178.476 176.117 0.042 0.000 1.097 164 I CA 0.964 62.289 61.300 0.041 0.000 1.363 164 I CB -0.193 37.838 38.000 0.052 0.000 1.051 164 I HN 0.177 nan 8.210 nan 0.000 0.413 165 L N 0.218 121.467 121.223 0.042 0.000 2.265 165 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 165 L C 1.634 178.522 176.870 0.031 0.000 1.117 165 L CA 0.966 55.831 54.840 0.041 0.000 0.782 165 L CB -0.549 41.534 42.059 0.040 0.000 0.914 165 L HN 0.270 nan 8.230 nan 0.000 0.441 166 D N -0.712 119.704 120.400 0.026 0.000 2.347 166 D HA 0.007 4.647 4.640 -0.000 0.000 0.213 166 D C 0.630 176.942 176.300 0.019 0.000 0.985 166 D CA 0.367 54.379 54.000 0.020 0.000 0.879 166 D CB 0.163 40.974 40.800 0.018 0.000 0.919 166 D HN 0.025 nan 8.370 nan 0.000 0.526 167 V N 2.441 122.368 119.914 0.022 0.000 2.446 167 V HA -0.033 4.087 4.120 -0.000 0.000 0.276 167 V C 0.815 176.918 176.094 0.015 0.000 1.030 167 V CA -0.373 61.939 62.300 0.020 0.000 1.033 167 V CB 0.913 32.750 31.823 0.023 0.000 0.993 167 V HN 0.033 nan 8.190 nan 0.000 0.477 168 E N 3.752 123.958 120.200 0.010 0.000 2.360 168 E HA 0.313 4.663 4.350 -0.000 0.000 0.269 168 E C 1.105 177.703 176.600 -0.003 0.000 1.022 168 E CA 0.964 57.366 56.400 0.002 0.000 0.887 168 E CB 1.128 30.828 29.700 0.000 0.000 0.990 168 E HN 0.960 nan 8.360 nan 0.000 0.426 169 G N 4.615 113.408 108.800 -0.011 0.000 2.218 169 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 169 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 169 G C 0.281 175.171 174.900 -0.016 0.000 0.994 169 G CA 0.022 45.110 45.100 -0.021 0.000 0.637 169 G HN 0.486 nan 8.290 nan 0.000 0.505 170 I N 2.628 123.198 120.570 -0.001 0.000 2.379 170 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 170 I C 0.517 176.639 176.117 0.008 0.000 1.063 170 I CA -0.089 61.217 61.300 0.011 0.000 1.351 170 I CB 0.894 38.915 38.000 0.034 0.000 1.410 170 I HN 0.071 nan 8.210 nan 0.000 0.505 171 D N 4.584 124.979 120.400 -0.008 0.000 2.301 171 D HA 0.133 4.773 4.640 -0.000 0.000 0.206 171 D C 1.009 177.309 176.300 0.000 0.000 0.979 171 D CA 0.595 54.582 54.000 -0.021 0.000 0.874 171 D CB 1.226 41.993 40.800 -0.055 0.000 0.968 171 D HN 0.690 nan 8.370 nan 0.000 0.510 172 G N -0.060 108.762 108.800 0.036 0.000 2.704 172 G HA2 0.463 4.423 3.960 -0.000 0.000 0.293 172 G HA3 0.463 4.423 3.960 -0.000 0.000 0.293 172 G C -1.583 173.501 174.900 0.307 0.000 1.421 172 G CA -0.402 44.805 45.100 0.179 0.000 0.870 172 G HN -0.072 nan 8.290 nan 0.000 0.492 173 V N 1.223 121.382 119.914 0.410 0.000 2.444 173 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 173 V C -1.032 175.305 176.094 0.405 0.000 1.022 173 V CA -0.671 61.839 62.300 0.350 0.000 0.850 173 V CB 1.291 33.238 31.823 0.207 0.000 0.992 173 V HN 0.677 nan 8.190 nan 0.000 0.426 174 F N 6.229 126.339 119.950 0.266 0.000 2.420 174 F HA 0.696 5.222 4.527 -0.000 0.000 0.342 174 F C -0.245 175.623 175.800 0.112 0.000 1.113 174 F CA -0.714 57.378 58.000 0.153 0.000 1.059 174 F CB 1.074 40.245 39.000 0.285 0.000 1.128 174 F HN 0.344 nan 8.300 nan 0.000 0.475 175 I N 5.333 125.685 120.570 -0.364 0.000 2.339 175 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 175 I C 0.349 176.075 176.117 -0.651 0.000 0.994 175 I CA -0.740 60.420 61.300 -0.233 0.000 1.191 175 I CB 1.451 39.458 38.000 0.013 0.000 1.343 175 I HN 0.800 nan 8.210 nan 0.000 0.458 176 G N 7.551 116.234 108.800 -0.195 0.000 2.404 176 G HA2 0.352 4.312 3.960 -0.000 0.000 0.316 176 G HA3 0.352 4.312 3.960 -0.000 0.000 0.316 176 G C -1.636 173.133 174.900 -0.219 0.000 1.074 176 G CA -1.092 43.895 45.100 -0.187 0.000 0.989 176 G HN 0.410 nan 8.290 nan 0.000 0.430 177 P HA -0.090 nan 4.420 nan 0.000 0.219 177 P C 1.867 179.143 177.300 -0.041 0.000 1.150 177 P CA 1.203 64.220 63.100 -0.139 0.000 0.814 177 P CB 0.502 32.145 31.700 -0.095 0.000 0.787 178 A N 0.440 123.213 122.820 -0.078 0.000 1.873 178 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 178 A C 2.174 179.761 177.584 0.005 0.000 1.186 178 A CA 1.815 53.837 52.037 -0.026 0.000 0.616 178 A CB -1.390 17.570 19.000 -0.067 0.000 0.823 178 A HN 0.034 nan 8.150 nan 0.000 0.442 179 D N -0.390 120.006 120.400 -0.006 0.000 2.104 179 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 179 D C 1.866 178.196 176.300 0.050 0.000 0.994 179 D CA 1.360 55.376 54.000 0.028 0.000 0.830 179 D CB -0.325 40.505 40.800 0.051 0.000 0.959 179 D HN 0.273 nan 8.370 nan 0.000 0.452 180 L N 0.882 122.136 121.223 0.052 0.000 2.046 180 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 180 L C 2.289 179.223 176.870 0.105 0.000 1.077 180 L CA 1.623 56.507 54.840 0.072 0.000 0.747 180 L CB -0.786 41.314 42.059 0.069 0.000 0.896 180 L HN -0.106 nan 8.230 nan 0.000 0.432 181 S N -0.060 115.714 115.700 0.124 0.000 2.368 181 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 181 S C 2.115 176.837 174.600 0.203 0.000 1.030 181 S CA 1.112 59.442 58.200 0.217 0.000 0.999 181 S CB -0.753 62.579 63.200 0.220 0.000 0.844 181 S HN 0.650 nan 8.310 nan 0.000 0.459 182 A N 1.297 124.186 122.820 0.116 0.000 1.877 182 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 182 A C 2.319 179.923 177.584 0.033 0.000 1.186 182 A CA 1.980 54.055 52.037 0.064 0.000 0.620 182 A CB -1.212 17.814 19.000 0.044 0.000 0.822 182 A HN 0.461 nan 8.150 nan 0.000 0.443 183 S N -0.714 115.014 115.700 0.046 0.000 2.400 183 S HA -0.052 4.418 4.470 -0.000 0.000 0.232 183 S C 1.609 176.219 174.600 0.016 0.000 1.025 183 S CA 1.307 59.525 58.200 0.031 0.000 0.993 183 S CB -0.424 62.802 63.200 0.044 0.000 0.808 183 S HN 0.464 nan 8.310 nan 0.000 0.478 184 L N 0.473 121.724 121.223 0.048 0.000 2.599 184 L HA 0.246 4.586 4.340 -0.000 0.000 0.230 184 L C 1.519 178.281 176.870 -0.180 0.000 1.141 184 L CA 0.460 55.318 54.840 0.030 0.000 0.877 184 L CB -0.198 41.973 42.059 0.188 0.000 1.009 184 L HN 0.548 nan 8.230 nan 0.000 0.447 185 G N -0.786 107.891 108.800 -0.204 0.000 2.131 185 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.223 185 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.223 185 G C -0.197 174.353 174.900 -0.583 0.000 0.990 185 G CA -0.483 44.392 45.100 -0.375 0.000 0.671 185 G HN 0.343 nan 8.290 nan 0.000 0.521 186 Y N -0.018 120.220 120.300 -0.104 0.000 2.915 186 Y HA 0.454 5.004 4.550 -0.000 0.000 0.350 186 Y C -2.222 173.645 175.900 -0.055 0.000 1.061 186 Y CA -2.697 55.282 58.100 -0.202 0.000 1.179 186 Y CB 1.204 39.441 38.460 -0.371 0.000 1.180 186 Y HN -0.005 nan 8.280 nan 0.000 0.605 187 P HA -0.005 nan 4.420 nan 0.000 0.259 187 P C -0.239 177.155 177.300 0.157 0.000 1.211 187 P CA 0.744 63.894 63.100 0.084 0.000 0.810 187 P CB 0.279 32.000 31.700 0.036 0.000 0.815 188 D N 3.262 123.765 120.400 0.171 0.000 11.016 188 D HA -0.247 4.392 4.640 -0.000 0.000 0.361 188 D C 0.979 177.405 176.300 0.211 0.000 3.114 188 D CA 1.290 55.383 54.000 0.153 0.000 2.623 188 D CB -0.390 40.453 40.800 0.070 0.000 1.149 188 D HN 0.581 nan 8.370 nan 0.000 0.935 189 N N -0.767 117.948 118.700 0.025 0.000 2.993 189 N HA -0.175 4.565 4.740 -0.000 0.000 0.207 189 N C 0.553 175.962 175.510 -0.169 0.000 0.916 189 N CA 2.403 55.349 53.050 -0.173 0.000 1.033 189 N CB -1.350 36.804 38.487 -0.555 0.000 1.028 189 N HN 1.617 nan 8.380 nan 0.000 0.565 190 A N -1.376 121.431 122.820 -0.021 0.000 5.295 190 A HA -0.144 4.176 4.320 -0.000 0.000 0.313 190 A C 1.031 178.653 177.584 0.064 0.000 1.912 190 A CA 2.084 54.130 52.037 0.014 0.000 0.714 190 A CB -1.974 17.011 19.000 -0.025 0.000 1.319 190 A HN 1.561 nan 8.150 nan 0.000 0.375 191 G N 0.366 109.188 108.800 0.036 0.000 2.404 191 G HA2 0.452 4.412 3.960 -0.000 0.000 0.289 191 G HA3 0.452 4.412 3.960 -0.000 0.000 0.289 191 G C 0.131 175.014 174.900 -0.028 0.000 1.074 191 G CA 0.475 45.608 45.100 0.054 0.000 1.210 191 G HN 0.734 nan 8.290 nan 0.000 0.434 192 H N 3.569 122.552 119.070 -0.145 0.000 2.660 192 H HA 0.047 4.603 4.556 -0.000 0.000 0.374 192 H C -1.054 174.165 175.328 -0.180 0.000 1.291 192 H CA -1.168 54.760 56.048 -0.199 0.000 1.437 192 H CB 1.612 31.132 29.762 -0.405 0.000 1.509 192 H HN 0.286 nan 8.280 nan 0.000 0.614 193 P HA -0.180 nan 4.420 nan 0.000 0.217 193 P C 0.798 178.061 177.300 -0.061 0.000 1.148 193 P CA 1.423 64.508 63.100 -0.025 0.000 0.834 193 P CB 0.332 32.032 31.700 0.000 0.000 0.783 194 E N -0.593 119.514 120.200 -0.155 0.000 2.216 194 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 194 E C 1.797 178.311 176.600 -0.143 0.000 0.988 194 E CA 0.810 57.107 56.400 -0.172 0.000 0.834 194 E CB -0.565 28.970 29.700 -0.276 0.000 0.772 194 E HN 0.268 nan 8.360 nan 0.000 0.479 195 V N -2.168 117.641 119.914 -0.174 0.000 3.578 195 V HA 0.114 4.234 4.120 -0.000 0.000 0.290 195 V C 1.500 177.576 176.094 -0.030 0.000 1.376 195 V CA -0.068 62.185 62.300 -0.078 0.000 1.083 195 V CB 0.463 32.250 31.823 -0.060 0.000 0.911 195 V HN -0.041 nan 8.190 nan 0.000 0.433 196 Q N 1.267 121.056 119.800 -0.019 0.000 2.135 196 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 196 Q C 2.252 178.163 176.000 -0.148 0.000 0.981 196 Q CA 2.273 58.087 55.803 0.018 0.000 0.856 196 Q CB -0.325 28.468 28.738 0.092 0.000 0.902 196 Q HN 0.743 nan 8.270 nan 0.000 0.425 197 R N 0.143 120.559 120.500 -0.139 0.000 2.062 197 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 197 R C 2.447 178.626 176.300 -0.203 0.000 1.136 197 R CA 0.907 56.886 56.100 -0.202 0.000 0.948 197 R CB -0.283 29.946 30.300 -0.118 0.000 0.845 197 R HN 0.192 nan 8.270 nan 0.000 0.430 198 I N 0.827 121.331 120.570 -0.111 0.000 2.185 198 I HA -0.358 3.811 4.170 -0.000 0.000 0.246 198 I C 2.288 178.354 176.117 -0.086 0.000 1.088 198 I CA 1.488 62.744 61.300 -0.073 0.000 1.347 198 I CB -0.217 37.775 38.000 -0.013 0.000 1.041 198 I HN 0.267 nan 8.210 nan 0.000 0.415 199 I N 0.208 120.725 120.570 -0.088 0.000 2.163 199 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 199 I C 2.671 178.649 176.117 -0.233 0.000 1.081 199 I CA 1.568 62.833 61.300 -0.058 0.000 1.353 199 I CB -0.377 37.672 38.000 0.082 0.000 1.054 199 I HN 0.301 nan 8.210 nan 0.000 0.407 200 E N 0.647 120.493 120.200 -0.591 0.000 2.038 200 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 200 E C 2.044 178.337 176.600 -0.513 0.000 1.000 200 E CA 2.194 57.993 56.400 -1.002 0.000 0.803 200 E CB -0.017 28.639 29.700 -1.740 0.000 0.750 200 E HN 0.372 nan 8.360 nan 0.000 0.448 201 T N 0.457 114.793 114.554 -0.364 0.000 2.665 201 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 201 T C 2.090 176.712 174.700 -0.131 0.000 1.035 201 T CA 1.627 63.601 62.100 -0.210 0.000 1.151 201 T CB -0.355 68.422 68.868 -0.151 0.000 0.862 201 T HN 0.154 nan 8.240 nan 0.000 0.438 202 S N 1.223 116.861 115.700 -0.103 0.000 2.359 202 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 202 S C 2.070 176.656 174.600 -0.023 0.000 1.035 202 S CA 1.073 59.250 58.200 -0.039 0.000 1.018 202 S CB -0.530 62.667 63.200 -0.005 0.000 0.876 202 S HN 0.414 nan 8.310 nan 0.000 0.448 203 I N 1.484 122.031 120.570 -0.038 0.000 2.151 203 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 203 I C 2.724 178.840 176.117 -0.002 0.000 1.080 203 I CA 1.416 62.715 61.300 -0.002 0.000 1.339 203 I CB -0.323 37.692 38.000 0.025 0.000 1.039 203 I HN 0.219 nan 8.210 nan 0.000 0.409 204 R N 0.291 120.764 120.500 -0.045 0.000 2.075 204 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 204 R C 2.447 178.737 176.300 -0.016 0.000 1.126 204 R CA 1.145 57.226 56.100 -0.032 0.000 0.963 204 R CB -0.348 29.908 30.300 -0.072 0.000 0.858 204 R HN 0.349 nan 8.270 nan 0.000 0.435 205 R N 0.575 121.062 120.500 -0.022 0.000 2.081 205 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 205 R C 2.303 178.612 176.300 0.016 0.000 1.131 205 R CA 1.387 57.483 56.100 -0.006 0.000 0.960 205 R CB -0.383 29.912 30.300 -0.008 0.000 0.856 205 R HN 0.198 nan 8.270 nan 0.000 0.436 206 I N 0.460 121.047 120.570 0.028 0.000 2.127 206 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 206 I C 2.321 178.470 176.117 0.054 0.000 1.075 206 I CA 1.245 62.577 61.300 0.053 0.000 1.334 206 I CB -0.213 37.833 38.000 0.076 0.000 1.040 206 I HN 0.084 nan 8.210 nan 0.000 0.405 207 R N 0.911 121.440 120.500 0.048 0.000 2.120 207 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 207 R C 2.284 178.603 176.300 0.031 0.000 1.123 207 R CA 1.394 57.521 56.100 0.046 0.000 0.975 207 R CB -1.043 29.284 30.300 0.045 0.000 0.866 207 R HN 0.398 nan 8.270 nan 0.000 0.446 208 A N 1.079 123.912 122.820 0.022 0.000 2.019 208 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 208 A C 2.022 179.616 177.584 0.016 0.000 1.164 208 A CA 1.623 53.669 52.037 0.014 0.000 0.644 208 A CB -0.298 18.706 19.000 0.006 0.000 0.805 208 A HN 0.304 nan 8.150 nan 0.000 0.449 209 A N -1.673 121.160 122.820 0.022 0.000 2.302 209 A HA 0.436 4.756 4.320 -0.000 0.000 0.219 209 A C 1.660 179.258 177.584 0.023 0.000 1.243 209 A CA 1.017 53.067 52.037 0.022 0.000 0.856 209 A CB -1.058 17.959 19.000 0.027 0.000 0.893 209 A HN 1.837 nan 8.150 nan 0.000 0.491 210 G N -0.531 108.283 108.800 0.024 0.000 2.148 210 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 210 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 210 G C 0.081 174.998 174.900 0.028 0.000 0.981 210 G CA 0.592 45.705 45.100 0.021 0.000 0.670 210 G HN 0.418 nan 8.290 nan 0.000 0.528 211 K N 0.185 120.612 120.400 0.046 0.000 2.123 211 K HA 0.812 5.132 4.320 -0.000 0.000 0.248 211 K C 0.655 177.314 176.600 0.098 0.000 0.969 211 K CA -0.070 56.256 56.287 0.065 0.000 0.882 211 K CB 1.460 34.010 32.500 0.082 0.000 1.080 211 K HN 0.639 nan 8.250 nan 0.000 0.441 212 A N 0.812 123.709 122.820 0.128 0.000 2.445 212 A HA 0.518 4.838 4.320 -0.000 0.000 0.242 212 A C -0.281 177.529 177.584 0.377 0.000 1.075 212 A CA -0.088 52.088 52.037 0.232 0.000 0.777 212 A CB 0.096 19.223 19.000 0.213 0.000 1.013 212 A HN 0.660 nan 8.150 nan 0.000 0.493 213 A N 1.213 124.218 122.820 0.309 0.000 2.331 213 A HA 0.749 5.069 4.320 -0.000 0.000 0.320 213 A C 0.267 177.695 177.584 -0.260 0.000 1.138 213 A CA 0.094 52.209 52.037 0.129 0.000 0.790 213 A CB 1.102 20.143 19.000 0.068 0.000 1.206 213 A HN 1.758 nan 8.150 nan 0.000 0.470 214 G N -0.134 108.268 108.800 -0.664 0.000 2.511 214 G HA2 0.736 4.696 3.960 -0.000 0.000 0.318 214 G HA3 0.736 4.696 3.960 -0.000 0.000 0.318 214 G C -1.521 172.977 174.900 -0.671 0.000 1.210 214 G CA -0.560 43.754 45.100 -1.311 0.000 0.969 214 G HN 0.725 nan 8.290 nan 0.000 0.484 215 F N -0.307 119.191 119.950 -0.752 0.000 2.688 215 F HA 0.534 5.061 4.527 -0.000 0.000 0.308 215 F C -1.581 174.081 175.800 -0.229 0.000 1.117 215 F CA -0.924 56.652 58.000 -0.706 0.000 0.976 215 F CB 2.241 41.052 39.000 -0.316 0.000 1.291 215 F HN 0.497 nan 8.300 nan 0.000 0.439 216 L N 4.520 125.428 121.223 -0.526 0.000 2.305 216 L HA 0.908 5.248 4.340 -0.000 0.000 0.284 216 L C -1.246 175.488 176.870 -0.226 0.000 1.013 216 L CA -0.373 54.364 54.840 -0.172 0.000 0.819 216 L CB 1.189 43.056 42.059 -0.320 0.000 1.227 216 L HN 0.657 nan 8.230 nan 0.000 0.417 217 A N 4.586 127.444 122.820 0.063 0.000 2.466 217 A HA 0.534 4.854 4.320 -0.000 0.000 0.291 217 A C 0.552 178.152 177.584 0.027 0.000 1.234 217 A CA -0.031 52.083 52.037 0.127 0.000 0.752 217 A CB 0.885 20.063 19.000 0.298 0.000 1.153 217 A HN 1.156 nan 8.150 nan 0.000 0.458 218 V N -0.284 119.610 119.914 -0.035 0.000 3.217 218 V HA 0.362 4.482 4.120 -0.000 0.000 0.264 218 V C 0.973 177.057 176.094 -0.016 0.000 1.135 218 V CA 1.119 63.394 62.300 -0.041 0.000 1.142 218 V CB -0.787 30.989 31.823 -0.077 0.000 0.754 218 V HN 1.158 nan 8.190 nan 0.000 0.484 219 A N 1.094 123.910 122.820 -0.007 0.000 2.252 219 A HA 0.695 5.015 4.320 -0.000 0.000 0.309 219 A C -1.074 176.503 177.584 -0.012 0.000 1.285 219 A CA -1.335 50.695 52.037 -0.012 0.000 0.900 219 A CB 0.822 19.810 19.000 -0.020 0.000 1.157 219 A HN 0.307 nan 8.150 nan 0.000 0.536 220 P HA -0.177 nan 4.420 nan 0.000 0.216 220 P C 0.554 177.824 177.300 -0.050 0.000 1.150 220 P CA 1.366 64.455 63.100 -0.019 0.000 0.843 220 P CB 0.276 31.967 31.700 -0.014 0.000 0.787 221 D N -1.314 119.052 120.400 -0.057 0.000 2.106 221 D HA -0.182 4.458 4.640 -0.000 0.000 0.191 221 D C 1.790 178.011 176.300 -0.131 0.000 0.997 221 D CA 1.299 55.248 54.000 -0.087 0.000 0.834 221 D CB -0.740 40.017 40.800 -0.072 0.000 0.956 221 D HN 0.059 nan 8.370 nan 0.000 0.448 222 M N 0.772 120.309 119.600 -0.105 0.000 2.159 222 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 222 M C 1.857 178.044 176.300 -0.187 0.000 1.063 222 M CA 1.337 56.556 55.300 -0.135 0.000 1.110 222 M CB -0.469 32.119 32.600 -0.020 0.000 1.374 222 M HN -0.007 nan 8.290 nan 0.000 0.411 223 A N -0.298 122.467 122.820 -0.092 0.000 1.877 223 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 223 A C 2.018 179.510 177.584 -0.153 0.000 1.186 223 A CA 1.665 53.658 52.037 -0.074 0.000 0.620 223 A CB -0.762 18.244 19.000 0.009 0.000 0.822 223 A HN 0.621 nan 8.150 nan 0.000 0.443 224 Q N -0.087 119.618 119.800 -0.158 0.000 2.096 224 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 224 Q C 2.156 177.955 176.000 -0.334 0.000 0.982 224 Q CA 1.927 57.616 55.803 -0.190 0.000 0.850 224 Q CB -0.576 28.070 28.738 -0.153 0.000 0.901 224 Q HN 0.826 nan 8.270 nan 0.000 0.422 225 Q N -0.094 119.420 119.800 -0.477 0.000 2.020 225 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 225 Q C 2.613 177.903 176.000 -1.182 0.000 0.982 225 Q CA 1.764 57.030 55.803 -0.895 0.000 0.838 225 Q CB -0.416 27.728 28.738 -0.989 0.000 0.899 225 Q HN 0.675 nan 8.270 nan 0.000 0.423 226 C N -0.200 118.594 119.300 -0.842 0.000 2.422 226 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 226 C C 2.434 177.249 174.990 -0.292 0.000 1.305 226 C CA 0.102 58.768 59.018 -0.587 0.000 1.757 226 C CB -1.227 26.013 27.740 -0.833 0.000 1.962 226 C HN 0.359 nan 8.230 nan 0.000 0.499 227 L N 1.769 122.841 121.223 -0.252 0.000 2.027 227 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 227 L C 3.293 180.093 176.870 -0.117 0.000 1.074 227 L CA 1.612 56.380 54.840 -0.121 0.000 0.745 227 L CB -0.893 41.115 42.059 -0.084 0.000 0.898 227 L HN 0.394 nan 8.230 nan 0.000 0.433 228 A N -0.418 122.268 122.820 -0.224 0.000 1.958 228 A HA -0.249 4.070 4.320 -0.000 0.000 0.221 228 A C 1.920 179.489 177.584 -0.026 0.000 1.178 228 A CA 1.793 53.723 52.037 -0.180 0.000 0.642 228 A CB -0.882 17.933 19.000 -0.308 0.000 0.816 228 A HN 0.574 nan 8.150 nan 0.000 0.453 229 W N -1.791 119.454 121.300 -0.092 0.000 2.678 229 W HA 0.316 4.976 4.660 -0.000 0.000 0.256 229 W C 1.720 178.196 176.519 -0.070 0.000 1.280 229 W CA 0.823 58.113 57.345 -0.091 0.000 1.345 229 W CB -0.914 28.466 29.460 -0.133 0.000 1.118 229 W HN 0.644 nan 8.180 nan 0.000 0.629 230 G N -1.372 107.507 108.800 0.132 0.000 2.227 230 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.168 230 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.168 230 G C 0.396 175.334 174.900 0.064 0.000 1.006 230 G CA -0.386 44.764 45.100 0.083 0.000 0.684 230 G HN 0.352 nan 8.290 nan 0.000 0.489 231 A N 0.990 123.837 122.820 0.044 0.000 2.524 231 A HA 0.502 4.822 4.320 -0.000 0.000 0.250 231 A C 1.196 178.819 177.584 0.065 0.000 1.078 231 A CA 1.143 53.194 52.037 0.024 0.000 0.761 231 A CB 0.106 19.087 19.000 -0.033 0.000 1.012 231 A HN 1.050 nan 8.150 nan 0.000 0.500 232 N N 1.063 119.831 118.700 0.114 0.000 2.159 232 N HA 0.098 4.838 4.740 -0.000 0.000 0.217 232 N C -0.551 175.138 175.510 0.298 0.000 1.223 232 N CA -0.037 53.114 53.050 0.168 0.000 0.896 232 N CB 0.204 38.764 38.487 0.121 0.000 1.064 232 N HN 0.567 nan 8.380 nan 0.000 0.518 233 F N 0.054 120.108 119.950 0.173 0.000 2.443 233 F HA 0.733 5.260 4.527 -0.000 0.000 0.369 233 F C -1.371 174.815 175.800 0.643 0.000 1.090 233 F CA -1.556 56.616 58.000 0.287 0.000 1.129 233 F CB 0.837 39.821 39.000 -0.026 0.000 1.367 233 F HN -0.282 nan 8.300 nan 0.000 0.465 234 V N 3.843 124.208 119.914 0.751 0.000 2.378 234 V HA 0.758 4.878 4.120 -0.000 0.000 0.288 234 V C 0.303 176.741 176.094 0.573 0.000 1.016 234 V CA -0.874 61.763 62.300 0.560 0.000 0.840 234 V CB 1.100 33.103 31.823 0.301 0.000 0.994 234 V HN 1.009 nan 8.190 nan 0.000 0.431 235 A N 4.142 127.270 122.820 0.513 0.000 2.328 235 A HA 0.601 4.921 4.320 -0.000 0.000 0.284 235 A C 0.663 178.329 177.584 0.138 0.000 1.160 235 A CA -0.007 52.127 52.037 0.161 0.000 0.818 235 A CB 1.039 20.190 19.000 0.252 0.000 1.087 235 A HN 1.483 nan 8.150 nan 0.000 0.504 236 V N 0.378 120.346 119.914 0.090 0.000 3.380 236 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 236 V C 0.540 176.667 176.094 0.056 0.000 1.434 236 V CA 0.453 62.812 62.300 0.099 0.000 1.075 236 V CB -0.525 31.387 31.823 0.149 0.000 0.954 236 V HN 1.435 nan 8.190 nan 0.000 0.444 237 G N -0.733 108.068 108.800 0.003 0.000 2.547 237 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 237 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 237 G C -1.906 172.969 174.900 -0.042 0.000 1.471 237 G CA -0.354 44.733 45.100 -0.021 0.000 0.798 237 G HN 0.245 nan 8.290 nan 0.000 0.504 238 V N 1.770 121.665 119.914 -0.031 0.000 2.409 238 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 238 V C 1.000 177.106 176.094 0.021 0.000 1.020 238 V CA -0.091 62.219 62.300 0.016 0.000 0.848 238 V CB 1.615 33.422 31.823 -0.027 0.000 0.990 238 V HN 1.003 nan 8.190 nan 0.000 0.430 239 D N 3.427 123.837 120.400 0.017 0.000 2.149 239 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 239 D C 1.755 178.086 176.300 0.051 0.000 0.990 239 D CA 2.139 56.144 54.000 0.007 0.000 0.839 239 D CB -0.268 40.511 40.800 -0.034 0.000 0.948 239 D HN 0.653 nan 8.370 nan 0.000 0.460 240 T N -1.595 112.980 114.554 0.035 0.000 2.867 240 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 240 T C 2.315 177.084 174.700 0.115 0.000 1.057 240 T CA 1.100 63.227 62.100 0.045 0.000 1.136 240 T CB -0.459 68.415 68.868 0.009 0.000 0.874 240 T HN 0.117 nan 8.240 nan 0.000 0.466 241 M N 0.650 120.294 119.600 0.072 0.000 2.099 241 M HA 0.109 4.589 4.480 -0.000 0.000 0.262 241 M C 2.404 178.750 176.300 0.076 0.000 1.067 241 M CA 1.483 56.818 55.300 0.059 0.000 1.124 241 M CB -0.607 32.002 32.600 0.016 0.000 1.353 241 M HN 0.218 nan 8.290 nan 0.000 0.410 242 L N -1.340 119.931 121.223 0.081 0.000 2.046 242 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 242 L C 2.594 179.533 176.870 0.115 0.000 1.077 242 L CA 1.456 56.346 54.840 0.083 0.000 0.747 242 L CB -0.935 41.171 42.059 0.079 0.000 0.896 242 L HN 0.237 nan 8.230 nan 0.000 0.432 243 Y N 0.845 121.153 120.300 0.014 0.000 2.053 243 Y HA -0.343 4.207 4.550 -0.000 0.000 0.277 243 Y C 2.904 178.813 175.900 0.015 0.000 1.159 243 Y CA 2.139 60.249 58.100 0.017 0.000 1.125 243 Y CB -0.311 38.158 38.460 0.016 0.000 0.969 243 Y HN 0.048 nan 8.280 nan 0.000 0.492 244 S N 0.327 116.136 115.700 0.181 0.000 2.359 244 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 244 S C 1.552 176.144 174.600 -0.013 0.000 1.035 244 S CA 1.532 59.770 58.200 0.064 0.000 1.018 244 S CB -0.540 62.724 63.200 0.107 0.000 0.876 244 S HN 0.558 nan 8.310 nan 0.000 0.448 245 D N 1.523 121.928 120.400 0.009 0.000 2.123 245 D HA -0.042 4.598 4.640 -0.000 0.000 0.196 245 D C 2.102 178.384 176.300 -0.030 0.000 0.992 245 D CA 1.314 55.311 54.000 -0.005 0.000 0.833 245 D CB -0.469 40.336 40.800 0.007 0.000 0.954 245 D HN 0.407 nan 8.370 nan 0.000 0.455 246 A N 0.154 122.944 122.820 -0.049 0.000 1.930 246 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 246 A C 2.156 179.682 177.584 -0.098 0.000 1.175 246 A CA 0.763 52.762 52.037 -0.063 0.000 0.627 246 A CB -0.570 18.393 19.000 -0.060 0.000 0.815 246 A HN 0.130 nan 8.150 nan 0.000 0.443 247 L N 0.281 121.396 121.223 -0.180 0.000 2.017 247 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 247 L C 1.965 178.791 176.870 -0.074 0.000 1.073 247 L CA 2.092 56.826 54.840 -0.176 0.000 0.745 247 L CB -0.693 41.199 42.059 -0.278 0.000 0.894 247 L HN 0.314 nan 8.230 nan 0.000 0.432 248 D N -0.945 119.423 120.400 -0.053 0.000 2.123 248 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 248 D C 2.286 178.582 176.300 -0.006 0.000 0.992 248 D CA 1.091 55.079 54.000 -0.019 0.000 0.833 248 D CB -0.119 40.673 40.800 -0.013 0.000 0.954 248 D HN 0.426 nan 8.370 nan 0.000 0.455 249 Q N -0.234 119.557 119.800 -0.014 0.000 2.079 249 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 249 Q C 2.204 178.209 176.000 0.008 0.000 0.974 249 Q CA 1.046 56.844 55.803 -0.009 0.000 0.840 249 Q CB 0.028 28.758 28.738 -0.014 0.000 0.898 249 Q HN 0.002 nan 8.270 nan 0.000 0.430 250 R N 0.951 121.466 120.500 0.026 0.000 2.081 250 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 250 R C 1.943 178.359 176.300 0.193 0.000 1.131 250 R CA 1.119 57.276 56.100 0.095 0.000 0.960 250 R CB -0.760 29.587 30.300 0.079 0.000 0.856 250 R HN 0.270 nan 8.270 nan 0.000 0.436 251 L N 0.393 121.696 121.223 0.132 0.000 2.046 251 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 251 L C 2.067 179.034 176.870 0.162 0.000 1.077 251 L CA 2.236 57.181 54.840 0.175 0.000 0.747 251 L CB -1.051 41.052 42.059 0.073 0.000 0.896 251 L HN 0.270 nan 8.230 nan 0.000 0.432 252 A N -0.727 122.129 122.820 0.060 0.000 2.076 252 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 252 A C 2.201 179.749 177.584 -0.061 0.000 1.160 252 A CA 1.989 54.030 52.037 0.006 0.000 0.653 252 A CB -0.716 18.275 19.000 -0.015 0.000 0.801 252 A HN 0.591 nan 8.150 nan 0.000 0.455 253 M N -2.009 117.504 119.600 -0.145 0.000 2.549 253 M HA 0.001 4.481 4.480 -0.000 0.000 0.260 253 M C 0.546 176.423 176.300 -0.706 0.000 1.076 253 M CA 1.120 56.135 55.300 -0.475 0.000 1.090 253 M CB -0.102 32.064 32.600 -0.722 0.000 1.418 253 M HN 0.499 nan 8.290 nan 0.000 0.486 254 F N -1.350 118.592 119.950 -0.013 0.000 2.746 254 F HA 0.206 4.733 4.527 -0.000 0.000 0.320 254 F C 1.161 176.955 175.800 -0.010 0.000 1.097 254 F CA -0.182 57.812 58.000 -0.011 0.000 1.195 254 F CB 0.422 39.415 39.000 -0.012 0.000 1.056 254 F HN -0.208 nan 8.300 nan 0.000 0.562 255 K N 0.160 120.620 120.400 0.101 0.000 2.514 255 K HA 0.346 4.666 4.320 -0.000 0.000 0.207 255 K C 0.256 176.863 176.600 0.012 0.000 1.035 255 K CA 0.116 56.438 56.287 0.057 0.000 1.113 255 K CB 0.799 33.331 32.500 0.053 0.000 0.846 255 K HN 0.017 nan 8.250 nan 0.000 0.491 256 S N 0.000 115.690 115.700 -0.017 0.000 2.498 256 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 256 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 256 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 256 S HN 0.000 nan 8.310 nan 0.000 0.517