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 1vf3_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPVLYYFNGR GKMESIRWLL AAAGVEFEEV FLETREQYEK LLQSGILMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIAGKYNLYG KDLKERALID MYVGGTDDLM DATA SEQUENCE GFLLSFPFLS AEDKVKQCAF VVEKATSRYF PAYEKVLKDH GQDFLVGNRL DATA SEQUENCE SWADIHLLEA ILMVEEKKSD ALSGFPLLQA FKKRISSIPT IKKFLAPGSK DATA SEQUENCE RKPISDDKYV ETVRRVLRMY YDVKP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.658 176.600 0.096 0.000 0.988 4 K CA 0.000 56.334 56.287 0.079 0.000 0.838 4 K CB 0.000 32.535 32.500 0.058 0.000 1.064 5 P HA 0.102 nan 4.420 nan 0.000 0.268 5 P C -0.762 176.612 177.300 0.123 0.000 1.205 5 P CA -0.434 62.736 63.100 0.117 0.000 0.771 5 P CB 1.016 32.782 31.700 0.110 0.000 0.858 6 V N 4.018 123.999 119.914 0.112 0.000 2.448 6 V HA 0.282 4.390 4.120 -0.021 0.000 0.295 6 V C 0.386 176.545 176.094 0.109 0.000 1.025 6 V CA -0.706 61.648 62.300 0.091 0.000 0.859 6 V CB 1.476 33.366 31.823 0.111 0.000 0.988 6 V HN 0.364 nan 8.190 nan 0.000 0.431 7 L N 5.237 126.456 121.223 -0.005 0.000 2.257 7 L HA 0.501 4.829 4.340 -0.021 0.000 0.290 7 L C -1.105 175.748 176.870 -0.030 0.000 1.044 7 L CA -0.521 54.324 54.840 0.008 0.000 0.810 7 L CB 0.452 42.457 42.059 -0.089 0.000 1.193 7 L HN 0.540 nan 8.230 nan 0.000 0.425 8 Y N 3.813 124.105 120.300 -0.013 0.000 2.404 8 Y HA 0.499 5.037 4.550 -0.021 0.000 0.344 8 Y C -0.137 175.823 175.900 0.099 0.000 0.970 8 Y CA -0.142 57.957 58.100 -0.002 0.000 1.180 8 Y CB 0.641 39.099 38.460 -0.004 0.000 1.138 8 Y HN 0.426 nan 8.280 nan 0.000 0.510 9 Y N 1.542 121.834 120.300 -0.012 0.000 2.930 9 Y HA 0.464 5.002 4.550 -0.021 0.000 0.336 9 Y C -1.638 174.249 175.900 -0.021 0.000 1.416 9 Y CA -2.284 55.780 58.100 -0.060 0.000 1.091 9 Y CB 0.709 39.252 38.460 0.138 0.000 1.631 9 Y HN 0.270 nan 8.280 nan 0.000 0.436 10 F N 1.135 120.952 119.950 -0.222 0.000 2.362 10 F HA 0.304 4.819 4.527 -0.021 0.000 0.311 10 F C 0.617 176.664 175.800 0.412 0.000 1.161 10 F CA -0.534 57.504 58.000 0.064 0.000 1.085 10 F CB 0.288 39.164 39.000 -0.205 0.000 1.311 10 F HN 0.394 nan 8.300 nan 0.000 0.524 11 N N 0.314 119.155 118.700 0.236 0.000 2.968 11 N HA 0.456 5.184 4.740 -0.021 0.000 0.271 11 N C -0.477 175.065 175.510 0.053 0.000 1.174 11 N CA 0.169 52.974 53.050 -0.410 0.000 1.096 11 N CB -0.316 37.638 38.487 -0.889 0.000 1.403 11 N HN 0.794 nan 8.380 nan 0.000 0.522 12 G N 0.807 109.755 108.800 0.245 0.000 2.428 12 G HA2 0.165 4.113 3.960 -0.021 0.000 0.304 12 G HA3 0.165 4.113 3.960 -0.021 0.000 0.304 12 G C 0.107 175.089 174.900 0.137 0.000 1.303 12 G CA -0.676 44.421 45.100 -0.006 0.000 0.825 12 G HN 0.297 nan 8.290 nan 0.000 0.484 13 R N -0.348 120.109 120.500 -0.072 0.000 2.082 13 R HA 0.370 4.697 4.340 -0.021 0.000 0.218 13 R C 1.931 178.335 176.300 0.173 0.000 1.171 13 R CA 1.264 57.409 56.100 0.074 0.000 0.914 13 R CB -0.981 29.327 30.300 0.012 0.000 0.806 13 R HN 1.473 nan 8.270 nan 0.000 0.453 14 G N 0.906 109.812 108.800 0.178 0.000 2.578 14 G HA2 -0.387 3.561 3.960 -0.021 0.000 0.284 14 G HA3 -0.387 3.561 3.960 -0.021 0.000 0.284 14 G C 0.313 175.238 174.900 0.042 0.000 1.283 14 G CA 0.690 45.977 45.100 0.312 0.000 0.944 14 G HN 0.389 nan 8.290 nan 0.000 0.558 15 K N -0.761 119.599 120.400 -0.068 0.000 2.365 15 K HA 0.057 4.365 4.320 -0.021 0.000 0.199 15 K C 2.551 179.004 176.600 -0.245 0.000 1.045 15 K CA 1.469 57.681 56.287 -0.124 0.000 0.962 15 K CB -0.116 32.351 32.500 -0.055 0.000 0.759 15 K HN 0.344 nan 8.250 nan 0.000 0.469 16 M N 1.156 120.415 119.600 -0.569 0.000 2.319 16 M HA -0.085 4.383 4.480 -0.021 0.000 0.265 16 M C 1.634 177.885 176.300 -0.083 0.000 1.068 16 M CA 1.478 56.547 55.300 -0.385 0.000 1.118 16 M CB 0.020 32.289 32.600 -0.552 0.000 1.395 16 M HN -0.061 nan 8.290 nan 0.000 0.435 17 E N -0.263 119.947 120.200 0.016 0.000 2.070 17 E HA -0.166 4.172 4.350 -0.021 0.000 0.197 17 E C 1.817 178.603 176.600 0.310 0.000 1.004 17 E CA 2.179 58.704 56.400 0.208 0.000 0.805 17 E CB -0.421 29.409 29.700 0.216 0.000 0.744 17 E HN 0.542 nan 8.360 nan 0.000 0.451 18 S N -0.134 115.671 115.700 0.176 0.000 2.419 18 S HA -0.115 4.342 4.470 -0.021 0.000 0.235 18 S C 1.771 176.489 174.600 0.197 0.000 1.019 18 S CA 0.935 59.257 58.200 0.203 0.000 0.982 18 S CB -0.192 63.133 63.200 0.209 0.000 0.789 18 S HN 0.263 nan 8.310 nan 0.000 0.490 19 I N 1.786 122.396 120.570 0.067 0.000 2.233 19 I HA -0.086 4.072 4.170 -0.021 0.000 0.243 19 I C 2.399 178.434 176.117 -0.137 0.000 1.093 19 I CA 1.228 62.488 61.300 -0.066 0.000 1.380 19 I CB -1.079 36.843 38.000 -0.129 0.000 1.067 19 I HN 0.291 nan 8.210 nan 0.000 0.413 20 R N -0.410 120.041 120.500 -0.081 0.000 2.091 20 R HA -0.224 4.103 4.340 -0.021 0.000 0.238 20 R C 2.262 178.432 176.300 -0.216 0.000 1.136 20 R CA 1.793 57.814 56.100 -0.131 0.000 0.959 20 R CB -0.502 29.936 30.300 0.231 0.000 0.856 20 R HN 0.338 nan 8.270 nan 0.000 0.437 21 W N 0.870 122.065 121.300 -0.175 0.000 2.354 21 W HA -0.175 4.473 4.660 -0.020 0.000 0.315 21 W C 2.159 178.511 176.519 -0.278 0.000 1.206 21 W CA 0.755 57.936 57.345 -0.273 0.000 1.290 21 W CB -0.783 28.700 29.460 0.039 0.000 1.152 21 W HN 0.043 nan 8.180 nan 0.000 0.489 22 L N 0.181 121.466 121.223 0.102 0.000 2.042 22 L HA -0.200 4.128 4.340 -0.021 0.000 0.210 22 L C 2.137 178.909 176.870 -0.163 0.000 1.076 22 L CA 1.882 56.707 54.840 -0.024 0.000 0.749 22 L CB -1.221 40.752 42.059 -0.144 0.000 0.893 22 L HN 0.014 nan 8.230 nan 0.000 0.432 23 L N -1.047 120.044 121.223 -0.219 0.000 2.046 23 L HA -0.184 4.144 4.340 -0.021 0.000 0.208 23 L C 2.638 179.388 176.870 -0.201 0.000 1.077 23 L CA 1.228 55.929 54.840 -0.231 0.000 0.747 23 L CB -0.942 40.981 42.059 -0.226 0.000 0.896 23 L HN 0.354 nan 8.230 nan 0.000 0.432 24 A N 0.023 122.679 122.820 -0.273 0.000 1.902 24 A HA -0.152 4.155 4.320 -0.021 0.000 0.217 24 A C 2.526 179.938 177.584 -0.287 0.000 1.181 24 A CA 1.669 53.477 52.037 -0.381 0.000 0.623 24 A CB -0.694 17.673 19.000 -1.056 0.000 0.818 24 A HN 0.399 nan 8.150 nan 0.000 0.443 25 A N -0.267 122.406 122.820 -0.245 0.000 1.933 25 A HA 0.202 4.510 4.320 -0.021 0.000 0.218 25 A C 2.259 179.777 177.584 -0.111 0.000 1.175 25 A CA 1.796 53.774 52.037 -0.098 0.000 0.628 25 A CB -0.759 18.259 19.000 0.029 0.000 0.814 25 A HN 1.110 nan 8.150 nan 0.000 0.444 26 A N -1.300 121.400 122.820 -0.200 0.000 2.238 26 A HA 0.415 4.722 4.320 -0.021 0.000 0.208 26 A C 1.628 179.040 177.584 -0.287 0.000 1.177 26 A CA 1.015 52.878 52.037 -0.289 0.000 0.804 26 A CB -1.196 17.430 19.000 -0.624 0.000 0.823 26 A HN 1.889 nan 8.150 nan 0.000 0.482 27 G N -0.775 107.903 108.800 -0.205 0.000 2.323 27 G HA2 -0.157 3.791 3.960 -0.021 0.000 0.292 27 G HA3 -0.157 3.791 3.960 -0.021 0.000 0.292 27 G C -0.081 174.717 174.900 -0.170 0.000 1.040 27 G CA 0.372 45.381 45.100 -0.151 0.000 0.942 27 G HN 0.828 nan 8.290 nan 0.000 0.506 28 V N 0.018 119.811 119.914 -0.203 0.000 2.384 28 V HA 0.477 4.584 4.120 -0.021 0.000 0.287 28 V C 0.504 176.594 176.094 -0.008 0.000 1.020 28 V CA -0.975 61.235 62.300 -0.150 0.000 0.850 28 V CB 1.736 33.385 31.823 -0.290 0.000 0.987 28 V HN 0.458 nan 8.190 nan 0.000 0.436 29 E N 4.279 124.461 120.200 -0.029 0.000 2.392 29 E HA 0.507 4.845 4.350 -0.021 0.000 0.264 29 E C -0.772 175.857 176.600 0.048 0.000 1.024 29 E CA 0.157 56.509 56.400 -0.081 0.000 0.903 29 E CB 0.587 30.243 29.700 -0.073 0.000 0.963 29 E HN 0.490 nan 8.360 nan 0.000 0.432 30 F N -0.149 119.775 119.950 -0.043 0.000 2.686 30 F HA 0.586 5.100 4.527 -0.021 0.000 0.311 30 F C -0.673 175.103 175.800 -0.040 0.000 1.128 30 F CA -1.064 56.914 58.000 -0.035 0.000 0.946 30 F CB 1.060 40.037 39.000 -0.040 0.000 1.336 30 F HN 0.300 nan 8.300 nan 0.000 0.457 31 E N 0.530 120.882 120.200 0.252 0.000 2.235 31 E HA 0.526 4.864 4.350 -0.021 0.000 0.265 31 E C -1.301 175.358 176.600 0.099 0.000 0.940 31 E CA -1.092 55.363 56.400 0.093 0.000 0.819 31 E CB 2.296 31.998 29.700 0.004 0.000 1.206 31 E HN 0.642 nan 8.360 nan 0.000 0.409 32 E N 0.616 120.758 120.200 -0.097 0.000 2.288 32 E HA 0.471 4.808 4.350 -0.021 0.000 0.268 32 E C -1.342 174.887 176.600 -0.618 0.000 0.885 32 E CA -0.821 55.370 56.400 -0.350 0.000 0.767 32 E CB 2.664 32.082 29.700 -0.470 0.000 1.220 32 E HN 0.064 nan 8.360 nan 0.000 0.427 33 V N 3.273 122.738 119.914 -0.748 0.000 2.443 33 V HA 0.332 4.439 4.120 -0.021 0.000 0.293 33 V C -1.160 174.610 176.094 -0.541 0.000 1.021 33 V CA -0.700 61.188 62.300 -0.687 0.000 0.848 33 V CB 0.453 31.667 31.823 -1.014 0.000 0.998 33 V HN 0.503 nan 8.190 nan 0.000 0.424 34 F N 4.724 124.636 119.950 -0.063 0.000 2.408 34 F HA 0.508 5.023 4.527 -0.021 0.000 0.344 34 F C 0.135 175.925 175.800 -0.016 0.000 1.112 34 F CA -1.145 56.849 58.000 -0.010 0.000 1.096 34 F CB 1.160 40.197 39.000 0.062 0.000 1.129 34 F HN 0.122 nan 8.300 nan 0.000 0.486 35 L N 3.813 125.103 121.223 0.110 0.000 2.278 35 L HA 0.243 4.571 4.340 -0.021 0.000 0.287 35 L C 0.757 177.776 176.870 0.248 0.000 1.072 35 L CA 0.481 55.366 54.840 0.075 0.000 0.819 35 L CB 0.824 42.751 42.059 -0.220 0.000 1.176 35 L HN 0.803 nan 8.230 nan 0.000 0.435 36 E N 0.972 121.293 120.200 0.202 0.000 2.421 36 E HA 0.052 4.389 4.350 -0.021 0.000 0.209 36 E C 0.078 176.762 176.600 0.140 0.000 0.871 36 E CA 0.189 56.693 56.400 0.173 0.000 1.064 36 E CB 1.035 30.815 29.700 0.133 0.000 1.075 36 E HN 0.699 nan 8.360 nan 0.000 0.513 37 T N -1.440 113.200 114.554 0.144 0.000 2.893 37 T HA 0.384 4.722 4.350 -0.021 0.000 0.291 37 T C 0.435 175.233 174.700 0.163 0.000 1.028 37 T CA -0.880 61.297 62.100 0.128 0.000 0.995 37 T CB 2.704 71.633 68.868 0.102 0.000 1.051 37 T HN -0.174 nan 8.240 nan 0.000 0.470 38 R N 1.259 121.850 120.500 0.151 0.000 2.127 38 R HA -0.126 4.201 4.340 -0.021 0.000 0.238 38 R C 1.911 178.330 176.300 0.198 0.000 1.134 38 R CA 2.001 58.217 56.100 0.192 0.000 0.975 38 R CB -0.551 29.838 30.300 0.149 0.000 0.865 38 R HN 0.817 nan 8.270 nan 0.000 0.447 39 E N 0.035 120.316 120.200 0.135 0.000 2.216 39 E HA -0.192 4.146 4.350 -0.021 0.000 0.192 39 E C 1.663 178.322 176.600 0.098 0.000 0.988 39 E CA 0.753 57.213 56.400 0.099 0.000 0.834 39 E CB -0.491 29.252 29.700 0.071 0.000 0.772 39 E HN 0.582 nan 8.360 nan 0.000 0.479 40 Q N -0.046 119.830 119.800 0.127 0.000 2.119 40 Q HA -0.178 4.149 4.340 -0.021 0.000 0.201 40 Q C 1.987 178.077 176.000 0.150 0.000 0.972 40 Q CA 1.097 56.974 55.803 0.124 0.000 0.847 40 Q CB -0.123 28.695 28.738 0.135 0.000 0.903 40 Q HN 0.309 nan 8.270 nan 0.000 0.433 41 Y N 1.554 121.895 120.300 0.068 0.000 2.109 41 Y HA -0.164 4.374 4.550 -0.020 0.000 0.285 41 Y C 1.783 177.713 175.900 0.050 0.000 1.131 41 Y CA 2.077 60.215 58.100 0.063 0.000 1.121 41 Y CB -0.340 38.171 38.460 0.086 0.000 0.987 41 Y HN 0.133 nan 8.280 nan 0.000 0.495 42 E N -0.040 120.069 120.200 -0.152 0.000 2.171 42 E HA -0.299 4.038 4.350 -0.021 0.000 0.197 42 E C 2.072 178.564 176.600 -0.179 0.000 0.997 42 E CA 1.556 57.814 56.400 -0.237 0.000 0.810 42 E CB -0.201 29.473 29.700 -0.043 0.000 0.738 42 E HN 0.240 nan 8.360 nan 0.000 0.467 43 K N 1.212 121.562 120.400 -0.083 0.000 2.097 43 K HA -0.108 4.199 4.320 -0.021 0.000 0.206 43 K C 1.892 178.442 176.600 -0.083 0.000 1.049 43 K CA 0.907 57.163 56.287 -0.053 0.000 0.933 43 K CB -0.154 32.346 32.500 -0.002 0.000 0.717 43 K HN 0.080 nan 8.250 nan 0.000 0.442 44 L N 0.082 121.239 121.223 -0.111 0.000 2.027 44 L HA -0.152 4.175 4.340 -0.021 0.000 0.206 44 L C 2.277 179.036 176.870 -0.185 0.000 1.074 44 L CA 1.096 55.865 54.840 -0.117 0.000 0.745 44 L CB -0.473 41.546 42.059 -0.066 0.000 0.898 44 L HN 0.186 nan 8.230 nan 0.000 0.433 45 L N -0.488 120.545 121.223 -0.316 0.000 2.042 45 L HA -0.278 4.050 4.340 -0.021 0.000 0.210 45 L C 2.703 179.479 176.870 -0.158 0.000 1.076 45 L CA 1.285 55.965 54.840 -0.268 0.000 0.749 45 L CB -0.517 41.332 42.059 -0.349 0.000 0.893 45 L HN 0.321 nan 8.230 nan 0.000 0.432 46 Q N 0.500 120.218 119.800 -0.138 0.000 2.096 46 Q HA -0.217 4.111 4.340 -0.021 0.000 0.204 46 Q C 2.300 178.253 176.000 -0.077 0.000 0.982 46 Q CA 2.449 58.198 55.803 -0.089 0.000 0.850 46 Q CB -0.240 28.456 28.738 -0.069 0.000 0.901 46 Q HN 0.582 nan 8.270 nan 0.000 0.422 47 S N -1.769 113.881 115.700 -0.082 0.000 2.428 47 S HA 0.081 4.539 4.470 -0.021 0.000 0.230 47 S C 1.544 176.093 174.600 -0.086 0.000 1.014 47 S CA 0.687 58.843 58.200 -0.073 0.000 0.957 47 S CB -0.479 62.680 63.200 -0.069 0.000 0.784 47 S HN 0.807 nan 8.310 nan 0.000 0.499 48 G N 1.922 110.661 108.800 -0.102 0.000 2.147 48 G HA2 -0.275 3.673 3.960 -0.021 0.000 0.244 48 G HA3 -0.275 3.673 3.960 -0.021 0.000 0.244 48 G C 0.493 175.318 174.900 -0.126 0.000 1.005 48 G CA 0.352 45.388 45.100 -0.108 0.000 0.713 48 G HN 1.021 nan 8.290 nan 0.000 0.515 49 I N -2.257 118.230 120.570 -0.138 0.000 3.428 49 I HA 0.381 4.539 4.170 -0.021 0.000 0.286 49 I C 0.831 176.842 176.117 -0.177 0.000 1.287 49 I CA 0.280 61.479 61.300 -0.168 0.000 1.396 49 I CB 0.025 37.900 38.000 -0.208 0.000 1.062 49 I HN 0.122 nan 8.210 nan 0.000 0.471 50 L N 1.906 123.044 121.223 -0.143 0.000 2.321 50 L HA 0.316 4.644 4.340 -0.021 0.000 0.272 50 L C 1.248 178.033 176.870 -0.142 0.000 1.050 50 L CA -0.299 54.482 54.840 -0.098 0.000 0.893 50 L CB 1.461 43.514 42.059 -0.009 0.000 1.272 50 L HN 0.285 nan 8.230 nan 0.000 0.435 51 M N 2.253 121.697 119.600 -0.259 0.000 2.116 51 M HA -0.243 4.224 4.480 -0.021 0.000 0.255 51 M C 0.453 176.376 176.300 -0.627 0.000 1.075 51 M CA 2.446 57.426 55.300 -0.534 0.000 1.087 51 M CB 0.082 32.177 32.600 -0.843 0.000 1.340 51 M HN 0.446 nan 8.290 nan 0.000 0.402 52 F N 0.050 120.012 119.950 0.020 0.000 2.708 52 F HA 0.301 4.816 4.527 -0.020 0.000 0.300 52 F C 0.669 176.511 175.800 0.068 0.000 1.118 52 F CA -0.282 57.741 58.000 0.039 0.000 1.307 52 F CB -0.156 38.869 39.000 0.043 0.000 0.986 52 F HN 0.269 nan 8.300 nan 0.000 0.522 53 Q N -0.840 119.059 119.800 0.165 0.000 2.424 53 Q HA -0.244 4.084 4.340 -0.021 0.000 0.234 53 Q C -0.090 176.091 176.000 0.302 0.000 0.748 53 Q CA 0.970 56.892 55.803 0.198 0.000 1.286 53 Q CB -1.548 27.309 28.738 0.199 0.000 1.494 53 Q HN 0.555 nan 8.270 nan 0.000 0.683 54 Q N 0.022 119.980 119.800 0.263 0.000 2.378 54 Q HA 0.788 5.116 4.340 -0.021 0.000 0.276 54 Q C -0.312 175.820 176.000 0.221 0.000 1.083 54 Q CA -0.530 55.426 55.803 0.254 0.000 0.856 54 Q CB 2.611 31.492 28.738 0.238 0.000 1.383 54 Q HN 0.131 nan 8.270 nan 0.000 0.458 55 V N -2.741 117.309 119.914 0.227 0.000 3.040 55 V HA 0.665 4.773 4.120 -0.021 0.000 0.312 55 V C -2.627 173.663 176.094 0.327 0.000 1.115 55 V CA -2.405 60.042 62.300 0.244 0.000 0.998 55 V CB 1.364 33.308 31.823 0.201 0.000 1.042 55 V HN 0.662 nan 8.190 nan 0.000 0.433 56 P HA 0.223 nan 4.420 nan 0.000 0.269 56 P C -0.842 176.544 177.300 0.143 0.000 1.217 56 P CA 0.011 63.238 63.100 0.213 0.000 0.783 56 P CB 0.669 32.378 31.700 0.014 0.000 0.898 57 M N 1.591 121.270 119.600 0.131 0.000 2.421 57 M HA 0.375 4.842 4.480 -0.021 0.000 0.287 57 M C -2.191 174.154 176.300 0.074 0.000 1.183 57 M CA -0.966 54.363 55.300 0.048 0.000 0.916 57 M CB 2.343 34.914 32.600 -0.049 0.000 1.701 57 M HN 0.084 nan 8.290 nan 0.000 0.470 58 V N 3.854 123.779 119.914 0.019 0.000 2.612 58 V HA 0.373 4.481 4.120 -0.021 0.000 0.301 58 V C -0.729 175.373 176.094 0.012 0.000 1.059 58 V CA -0.726 61.606 62.300 0.053 0.000 0.886 58 V CB 2.268 34.100 31.823 0.016 0.000 1.007 58 V HN 0.822 nan 8.190 nan 0.000 0.426 59 E N 5.211 125.451 120.200 0.065 0.000 2.152 59 E HA 0.584 4.922 4.350 -0.021 0.000 0.285 59 E C -0.733 175.893 176.600 0.044 0.000 1.043 59 E CA -0.132 56.285 56.400 0.029 0.000 0.839 59 E CB 2.131 31.879 29.700 0.080 0.000 1.069 59 E HN 0.555 nan 8.360 nan 0.000 0.399 60 I N 2.638 123.213 120.570 0.007 0.000 2.610 60 I HA 0.091 4.248 4.170 -0.021 0.000 0.289 60 I C -1.213 174.915 176.117 0.018 0.000 1.163 60 I CA -0.464 60.865 61.300 0.049 0.000 1.044 60 I CB 1.466 39.527 38.000 0.102 0.000 1.251 60 I HN 0.384 nan 8.210 nan 0.000 0.424 61 D N 5.833 126.269 120.400 0.060 0.000 2.689 61 D HA -0.189 4.439 4.640 -0.021 0.000 0.237 61 D C 0.951 177.245 176.300 -0.011 0.000 1.148 61 D CA 1.768 55.795 54.000 0.045 0.000 0.656 61 D CB -1.127 39.738 40.800 0.108 0.000 1.050 61 D HN 1.264 nan 8.370 nan 0.000 0.426 62 G N -1.388 107.403 108.800 -0.015 0.000 2.162 62 G HA2 -0.344 3.603 3.960 -0.021 0.000 0.260 62 G HA3 -0.344 3.603 3.960 -0.021 0.000 0.260 62 G C 0.352 175.213 174.900 -0.065 0.000 0.976 62 G CA 0.734 45.814 45.100 -0.033 0.000 0.655 62 G HN 0.463 nan 8.290 nan 0.000 0.533 63 M N -0.455 119.089 119.600 -0.093 0.000 2.578 63 M HA 0.534 5.002 4.480 -0.021 0.000 0.321 63 M C -0.132 176.099 176.300 -0.116 0.000 1.182 63 M CA -0.838 54.385 55.300 -0.128 0.000 0.965 63 M CB 1.803 34.277 32.600 -0.211 0.000 1.694 63 M HN -0.197 nan 8.290 nan 0.000 0.461 64 K N 3.269 123.595 120.400 -0.125 0.000 2.526 64 K HA 0.465 4.773 4.320 -0.021 0.000 0.214 64 K C -0.945 175.580 176.600 -0.125 0.000 1.088 64 K CA -0.108 56.099 56.287 -0.134 0.000 1.058 64 K CB -0.025 32.383 32.500 -0.152 0.000 1.653 64 K HN 0.684 nan 8.250 nan 0.000 0.521 65 L N 2.310 123.466 121.223 -0.112 0.000 2.410 65 L HA 0.212 4.539 4.340 -0.021 0.000 0.273 65 L C 0.584 177.434 176.870 -0.033 0.000 1.152 65 L CA -0.449 54.340 54.840 -0.084 0.000 0.855 65 L CB 0.713 42.709 42.059 -0.104 0.000 1.129 65 L HN 0.120 nan 8.230 nan 0.000 0.463 66 V N 0.798 120.721 119.914 0.013 0.000 3.155 66 V HA 0.624 4.732 4.120 -0.021 0.000 0.313 66 V C -0.988 175.179 176.094 0.122 0.000 1.162 66 V CA -0.807 61.540 62.300 0.080 0.000 1.048 66 V CB 1.889 33.784 31.823 0.120 0.000 1.092 66 V HN 0.777 nan 8.190 nan 0.000 0.447 67 Q N 0.435 120.316 119.800 0.136 0.000 2.238 67 Q HA -0.118 4.210 4.340 -0.021 0.000 0.293 67 Q C 0.855 176.895 176.000 0.066 0.000 1.068 67 Q CA 0.868 56.732 55.803 0.103 0.000 0.653 67 Q CB -1.774 27.030 28.738 0.110 0.000 0.781 67 Q HN 1.234 nan 8.270 nan 0.000 0.319 68 T N 0.812 115.399 114.554 0.055 0.000 2.649 68 T HA -0.280 4.058 4.350 -0.021 0.000 0.268 68 T C 1.583 176.307 174.700 0.040 0.000 1.036 68 T CA 1.955 64.077 62.100 0.037 0.000 1.157 68 T CB 0.005 68.895 68.868 0.037 0.000 0.861 68 T HN 0.444 nan 8.240 nan 0.000 0.445 69 R N 1.382 121.920 120.500 0.062 0.000 2.148 69 R HA 0.152 4.480 4.340 -0.021 0.000 0.227 69 R C 2.316 178.652 176.300 0.060 0.000 1.103 69 R CA 1.363 57.515 56.100 0.087 0.000 0.983 69 R CB -0.815 29.550 30.300 0.108 0.000 0.874 69 R HN 0.400 nan 8.270 nan 0.000 0.451 70 A N 0.106 122.959 122.820 0.054 0.000 1.929 70 A HA -0.031 4.277 4.320 -0.021 0.000 0.216 70 A C 2.147 179.751 177.584 0.033 0.000 1.176 70 A CA 1.298 53.368 52.037 0.054 0.000 0.628 70 A CB -0.423 18.610 19.000 0.055 0.000 0.816 70 A HN 0.332 nan 8.150 nan 0.000 0.444 71 I N -0.407 120.166 120.570 0.006 0.000 2.202 71 I HA -0.240 3.918 4.170 -0.021 0.000 0.242 71 I C 2.376 178.447 176.117 -0.077 0.000 1.091 71 I CA 1.087 62.383 61.300 -0.007 0.000 1.368 71 I CB -0.387 37.600 38.000 -0.021 0.000 1.058 71 I HN 0.267 nan 8.210 nan 0.000 0.410 72 L N 0.446 121.556 121.223 -0.188 0.000 2.017 72 L HA -0.224 4.104 4.340 -0.021 0.000 0.208 72 L C 2.357 178.774 176.870 -0.756 0.000 1.073 72 L CA 1.315 55.845 54.840 -0.516 0.000 0.745 72 L CB -0.828 40.919 42.059 -0.519 0.000 0.894 72 L HN 0.285 nan 8.230 nan 0.000 0.432 73 N N -0.461 117.970 118.700 -0.447 0.000 2.061 73 N HA -0.276 4.452 4.740 -0.021 0.000 0.193 73 N C 1.712 177.180 175.510 -0.070 0.000 1.030 73 N CA 1.568 54.486 53.050 -0.219 0.000 0.856 73 N CB -0.605 37.964 38.487 0.137 0.000 1.023 73 N HN 0.310 nan 8.380 nan 0.000 0.424 74 Y N 1.319 121.547 120.300 -0.120 0.000 2.145 74 Y HA -0.079 4.458 4.550 -0.021 0.000 0.286 74 Y C 2.129 177.963 175.900 -0.110 0.000 1.145 74 Y CA 1.389 59.444 58.100 -0.074 0.000 1.148 74 Y CB -0.462 37.960 38.460 -0.064 0.000 0.981 74 Y HN 0.030 nan 8.280 nan 0.000 0.507 75 I N -0.010 120.443 120.570 -0.195 0.000 2.226 75 I HA -0.314 3.843 4.170 -0.021 0.000 0.245 75 I C 2.660 178.655 176.117 -0.203 0.000 1.100 75 I CA 1.189 62.383 61.300 -0.177 0.000 1.374 75 I CB -0.820 37.111 38.000 -0.116 0.000 1.057 75 I HN 0.317 nan 8.210 nan 0.000 0.413 76 A N 1.010 123.569 122.820 -0.436 0.000 1.902 76 A HA -0.122 4.185 4.320 -0.021 0.000 0.217 76 A C 2.432 179.950 177.584 -0.110 0.000 1.181 76 A CA 1.969 53.755 52.037 -0.419 0.000 0.623 76 A CB -1.360 17.058 19.000 -0.970 0.000 0.818 76 A HN 0.464 nan 8.150 nan 0.000 0.443 77 G N -0.501 108.282 108.800 -0.029 0.000 2.394 77 G HA2 -0.228 3.720 3.960 -0.021 0.000 0.214 77 G HA3 -0.228 3.720 3.960 -0.021 0.000 0.214 77 G C 1.626 176.415 174.900 -0.183 0.000 1.176 77 G CA 1.088 46.221 45.100 0.054 0.000 0.786 77 G HN 0.574 nan 8.290 nan 0.000 0.533 78 K N -0.594 119.534 120.400 -0.454 0.000 2.152 78 K HA -0.093 4.215 4.320 -0.021 0.000 0.206 78 K C 1.062 177.228 176.600 -0.723 0.000 1.048 78 K CA 0.971 56.841 56.287 -0.695 0.000 0.933 78 K CB -0.193 31.652 32.500 -1.091 0.000 0.721 78 K HN 0.444 nan 8.250 nan 0.000 0.447 79 Y N 0.481 120.687 120.300 -0.157 0.000 2.658 79 Y HA 0.232 4.770 4.550 -0.021 0.000 0.276 79 Y C -0.347 175.520 175.900 -0.055 0.000 1.167 79 Y CA -0.595 57.446 58.100 -0.098 0.000 1.230 79 Y CB -0.011 38.388 38.460 -0.103 0.000 1.144 79 Y HN 0.107 nan 8.280 nan 0.000 0.529 80 N N 0.512 119.229 118.700 0.029 0.000 2.740 80 N HA -0.202 4.526 4.740 -0.021 0.000 0.248 80 N C -0.402 175.159 175.510 0.085 0.000 1.062 80 N CA 0.667 53.748 53.050 0.052 0.000 0.704 80 N CB -1.349 37.156 38.487 0.030 0.000 0.968 80 N HN 0.436 nan 8.380 nan 0.000 0.547 81 L N -1.269 120.021 121.223 0.112 0.000 3.066 81 L HA 0.227 4.555 4.340 -0.021 0.000 0.265 81 L C 0.191 177.186 176.870 0.210 0.000 1.232 81 L CA -0.125 54.794 54.840 0.132 0.000 1.031 81 L CB 0.196 42.321 42.059 0.110 0.000 1.379 81 L HN 0.190 nan 8.230 nan 0.000 0.563 82 Y N 1.103 121.462 120.300 0.098 0.000 2.720 82 Y HA 0.504 5.042 4.550 -0.021 0.000 0.268 82 Y C 1.075 177.013 175.900 0.064 0.000 1.142 82 Y CA -0.499 57.671 58.100 0.117 0.000 1.193 82 Y CB 0.196 38.702 38.460 0.077 0.000 1.176 82 Y HN 0.221 nan 8.280 nan 0.000 0.542 83 G N 1.475 110.408 108.800 0.222 0.000 2.681 83 G HA2 -0.303 3.645 3.960 -0.021 0.000 0.220 83 G HA3 -0.303 3.645 3.960 -0.021 0.000 0.220 83 G C 0.756 175.691 174.900 0.058 0.000 1.353 83 G CA 0.087 45.255 45.100 0.112 0.000 0.872 83 G HN 0.404 nan 8.290 nan 0.000 0.557 84 K N -0.539 119.875 120.400 0.024 0.000 2.435 84 K HA 0.422 4.730 4.320 -0.021 0.000 0.199 84 K C 0.378 176.968 176.600 -0.016 0.000 1.153 84 K CA 1.135 57.425 56.287 0.005 0.000 0.974 84 K CB 0.659 33.164 32.500 0.009 0.000 0.997 84 K HN 0.849 nan 8.250 nan 0.000 0.547 85 D N -0.712 119.671 120.400 -0.028 0.000 2.664 85 D HA 0.156 4.784 4.640 -0.021 0.000 0.292 85 D C 0.777 177.035 176.300 -0.070 0.000 1.214 85 D CA -0.892 53.081 54.000 -0.045 0.000 0.932 85 D CB 0.472 41.254 40.800 -0.030 0.000 1.420 85 D HN -0.121 nan 8.370 nan 0.000 0.471 86 L N -0.481 120.698 121.223 -0.073 0.000 2.043 86 L HA -0.174 4.154 4.340 -0.021 0.000 0.212 86 L C 2.101 178.924 176.870 -0.080 0.000 1.075 86 L CA 1.230 56.017 54.840 -0.087 0.000 0.752 86 L CB -0.488 41.530 42.059 -0.067 0.000 0.891 86 L HN 0.385 nan 8.230 nan 0.000 0.432 87 K N 0.207 120.572 120.400 -0.059 0.000 2.026 87 K HA -0.172 4.136 4.320 -0.021 0.000 0.208 87 K C 1.902 178.461 176.600 -0.069 0.000 1.048 87 K CA 1.430 57.683 56.287 -0.056 0.000 0.929 87 K CB -0.378 32.099 32.500 -0.039 0.000 0.713 87 K HN 0.466 nan 8.250 nan 0.000 0.439 88 E N 0.414 120.581 120.200 -0.054 0.000 2.077 88 E HA -0.207 4.131 4.350 -0.021 0.000 0.193 88 E C 2.236 178.803 176.600 -0.054 0.000 0.989 88 E CA 0.840 57.212 56.400 -0.046 0.000 0.800 88 E CB -0.190 29.507 29.700 -0.005 0.000 0.746 88 E HN 0.270 nan 8.360 nan 0.000 0.452 89 R N 1.116 121.577 120.500 -0.066 0.000 2.105 89 R HA -0.141 4.186 4.340 -0.021 0.000 0.239 89 R C 2.258 178.521 176.300 -0.062 0.000 1.135 89 R CA 1.350 57.401 56.100 -0.081 0.000 0.967 89 R CB -0.203 29.908 30.300 -0.315 0.000 0.861 89 R HN 0.133 nan 8.270 nan 0.000 0.442 90 A N 1.135 123.897 122.820 -0.096 0.000 1.902 90 A HA -0.106 4.202 4.320 -0.021 0.000 0.217 90 A C 2.193 179.676 177.584 -0.169 0.000 1.181 90 A CA 1.233 53.212 52.037 -0.097 0.000 0.623 90 A CB -0.464 18.486 19.000 -0.084 0.000 0.818 90 A HN 0.363 nan 8.150 nan 0.000 0.443 91 L N -0.740 120.334 121.223 -0.249 0.000 2.056 91 L HA -0.141 4.186 4.340 -0.021 0.000 0.207 91 L C 2.473 178.871 176.870 -0.786 0.000 1.078 91 L CA 1.088 55.600 54.840 -0.546 0.000 0.749 91 L CB -0.507 41.265 42.059 -0.478 0.000 0.901 91 L HN 0.362 nan 8.230 nan 0.000 0.433 92 I N -0.116 120.231 120.570 -0.371 0.000 2.179 92 I HA -0.307 3.851 4.170 -0.021 0.000 0.242 92 I C 2.140 178.120 176.117 -0.228 0.000 1.088 92 I CA 1.272 62.432 61.300 -0.233 0.000 1.357 92 I CB -0.367 37.679 38.000 0.077 0.000 1.051 92 I HN 0.272 nan 8.210 nan 0.000 0.409 93 D N 0.398 120.742 120.400 -0.093 0.000 2.144 93 D HA -0.223 4.405 4.640 -0.021 0.000 0.199 93 D C 2.088 178.335 176.300 -0.088 0.000 0.984 93 D CA 1.342 55.304 54.000 -0.063 0.000 0.834 93 D CB -0.190 40.636 40.800 0.043 0.000 0.955 93 D HN 0.346 nan 8.370 nan 0.000 0.465 94 M N -0.398 119.140 119.600 -0.102 0.000 2.175 94 M HA -0.212 4.256 4.480 -0.021 0.000 0.264 94 M C 1.680 178.091 176.300 0.185 0.000 1.063 94 M CA 1.300 56.605 55.300 0.008 0.000 1.119 94 M CB 0.001 32.598 32.600 -0.005 0.000 1.377 94 M HN -0.081 nan 8.290 nan 0.000 0.415 95 Y N -0.154 120.148 120.300 0.004 0.000 2.184 95 Y HA -0.077 4.462 4.550 -0.018 0.000 0.290 95 Y C 2.602 178.497 175.900 -0.009 0.000 1.129 95 Y CA 0.856 59.021 58.100 0.109 0.000 1.144 95 Y CB -1.482 37.035 38.460 0.095 0.000 0.995 95 Y HN 0.046 nan 8.280 nan 0.000 0.513 96 V N -0.031 119.818 119.914 -0.108 0.000 2.407 96 V HA -0.245 3.863 4.120 -0.021 0.000 0.248 96 V C 2.560 178.537 176.094 -0.194 0.000 1.055 96 V CA 1.892 63.939 62.300 -0.421 0.000 1.049 96 V CB -1.397 29.804 31.823 -1.037 0.000 0.662 96 V HN 0.526 nan 8.190 nan 0.000 0.455 97 G N -0.104 108.649 108.800 -0.078 0.000 2.422 97 G HA2 -0.146 3.801 3.960 -0.021 0.000 0.218 97 G HA3 -0.146 3.801 3.960 -0.021 0.000 0.218 97 G C 1.577 176.498 174.900 0.034 0.000 1.146 97 G CA 0.946 46.038 45.100 -0.013 0.000 0.769 97 G HN 0.579 nan 8.290 nan 0.000 0.547 98 G N 0.762 109.638 108.800 0.127 0.000 2.434 98 G HA2 -0.168 3.779 3.960 -0.021 0.000 0.214 98 G HA3 -0.168 3.779 3.960 -0.021 0.000 0.214 98 G C 2.000 176.826 174.900 -0.124 0.000 1.202 98 G CA 2.176 47.389 45.100 0.188 0.000 0.788 98 G HN 0.522 nan 8.290 nan 0.000 0.539 99 T N -1.107 113.438 114.554 -0.015 0.000 2.915 99 T HA -0.085 4.252 4.350 -0.021 0.000 0.269 99 T C 1.832 176.446 174.700 -0.144 0.000 1.071 99 T CA 1.638 63.638 62.100 -0.166 0.000 1.132 99 T CB -0.157 68.640 68.868 -0.118 0.000 0.878 99 T HN 0.236 nan 8.240 nan 0.000 0.479 100 D N 1.432 121.855 120.400 0.038 0.000 2.178 100 D HA -0.083 4.545 4.640 -0.021 0.000 0.202 100 D C 1.798 178.001 176.300 -0.163 0.000 0.974 100 D CA 0.762 54.802 54.000 0.067 0.000 0.841 100 D CB -0.358 40.478 40.800 0.060 0.000 0.953 100 D HN 0.228 nan 8.370 nan 0.000 0.478 101 D N -0.659 119.581 120.400 -0.266 0.000 2.137 101 D HA -0.088 4.540 4.640 -0.021 0.000 0.202 101 D C 1.983 177.789 176.300 -0.824 0.000 0.970 101 D CA 0.267 53.986 54.000 -0.469 0.000 0.837 101 D CB -0.197 40.443 40.800 -0.267 0.000 0.981 101 D HN 0.193 nan 8.370 nan 0.000 0.475 102 L N 0.543 121.353 121.223 -0.689 0.000 2.017 102 L HA -0.066 4.262 4.340 -0.021 0.000 0.208 102 L C 2.122 178.819 176.870 -0.287 0.000 1.073 102 L CA 1.630 56.162 54.840 -0.513 0.000 0.745 102 L CB -0.601 41.073 42.059 -0.642 0.000 0.894 102 L HN -0.001 nan 8.230 nan 0.000 0.432 103 M N -1.233 118.193 119.600 -0.291 0.000 2.296 103 M HA -0.058 4.410 4.480 -0.021 0.000 0.265 103 M C 2.114 178.334 176.300 -0.133 0.000 1.064 103 M CA 1.263 56.449 55.300 -0.191 0.000 1.109 103 M CB -1.018 31.441 32.600 -0.234 0.000 1.396 103 M HN 0.460 nan 8.290 nan 0.000 0.430 104 G N 0.258 108.918 108.800 -0.233 0.000 2.422 104 G HA2 -0.196 3.752 3.960 -0.021 0.000 0.218 104 G HA3 -0.196 3.752 3.960 -0.021 0.000 0.218 104 G C 1.063 175.941 174.900 -0.036 0.000 1.146 104 G CA 0.487 45.480 45.100 -0.179 0.000 0.769 104 G HN 0.310 nan 8.290 nan 0.000 0.547 105 F N 0.290 120.282 119.950 0.069 0.000 2.451 105 F HA 0.191 4.706 4.527 -0.021 0.000 0.299 105 F C 2.158 178.046 175.800 0.147 0.000 1.101 105 F CA 0.234 58.320 58.000 0.144 0.000 1.436 105 F CB -0.133 38.980 39.000 0.187 0.000 1.074 105 F HN 0.078 nan 8.300 nan 0.000 0.553 106 L N -1.450 119.914 121.223 0.235 0.000 2.693 106 L HA 0.066 4.393 4.340 -0.021 0.000 0.235 106 L C 1.648 178.635 176.870 0.195 0.000 1.127 106 L CA -0.175 54.768 54.840 0.171 0.000 0.914 106 L CB 0.044 42.111 42.059 0.012 0.000 1.193 106 L HN 0.016 nan 8.230 nan 0.000 0.502 107 L N -0.069 121.255 121.223 0.168 0.000 2.156 107 L HA -0.076 4.252 4.340 -0.021 0.000 0.208 107 L C 2.459 179.467 176.870 0.230 0.000 1.095 107 L CA 1.757 56.696 54.840 0.164 0.000 0.770 107 L CB -0.358 41.754 42.059 0.089 0.000 0.914 107 L HN 0.294 nan 8.230 nan 0.000 0.439 108 S N -2.439 113.397 115.700 0.225 0.000 2.577 108 S HA -0.002 4.456 4.470 -0.021 0.000 0.219 108 S C 1.790 176.601 174.600 0.351 0.000 0.962 108 S CA -0.366 57.966 58.200 0.219 0.000 0.921 108 S CB -0.701 62.549 63.200 0.084 0.000 0.789 108 S HN 0.231 nan 8.310 nan 0.000 0.497 109 F N 4.444 124.520 119.950 0.210 0.000 2.025 109 F HA 0.000 4.515 4.527 -0.020 0.000 0.297 109 F C -0.681 175.225 175.800 0.177 0.000 1.132 109 F CA 1.594 59.695 58.000 0.169 0.000 1.191 109 F CB -1.063 38.013 39.000 0.127 0.000 0.963 109 F HN 0.193 nan 8.300 nan 0.000 0.481 110 P HA -0.223 nan 4.420 nan 0.000 0.222 110 P C 1.225 178.493 177.300 -0.054 0.000 1.142 110 P CA 1.701 64.871 63.100 0.116 0.000 0.788 110 P CB -0.484 31.296 31.700 0.134 0.000 0.767 111 F N -1.044 118.916 119.950 0.018 0.000 2.776 111 F HA 0.191 4.705 4.527 -0.021 0.000 0.300 111 F C 1.742 177.517 175.800 -0.043 0.000 1.116 111 F CA -0.120 57.873 58.000 -0.012 0.000 1.375 111 F CB -0.391 38.607 39.000 -0.005 0.000 1.109 111 F HN -0.232 nan 8.300 nan 0.000 0.585 112 L N -0.201 121.056 121.223 0.056 0.000 2.479 112 L HA 0.276 4.604 4.340 -0.021 0.000 0.248 112 L C 0.887 177.698 176.870 -0.098 0.000 1.205 112 L CA -0.699 54.111 54.840 -0.050 0.000 0.817 112 L CB 0.541 42.495 42.059 -0.175 0.000 1.162 112 L HN 0.012 nan 8.230 nan 0.000 0.486 113 S N -0.442 115.206 115.700 -0.086 0.000 2.654 113 S HA 0.427 4.885 4.470 -0.021 0.000 0.283 113 S C 0.849 175.384 174.600 -0.109 0.000 1.180 113 S CA -0.249 57.906 58.200 -0.074 0.000 1.021 113 S CB 1.680 64.858 63.200 -0.036 0.000 1.018 113 S HN 0.686 nan 8.310 nan 0.000 0.532 114 A N 1.067 123.838 122.820 -0.082 0.000 1.927 114 A HA -0.208 4.099 4.320 -0.021 0.000 0.220 114 A C 2.076 179.627 177.584 -0.055 0.000 1.185 114 A CA 2.388 54.383 52.037 -0.070 0.000 0.639 114 A CB -1.374 17.606 19.000 -0.034 0.000 0.820 114 A HN 1.021 nan 8.150 nan 0.000 0.451 115 E N 0.747 120.922 120.200 -0.042 0.000 2.023 115 E HA -0.208 4.129 4.350 -0.021 0.000 0.196 115 E C 1.412 177.993 176.600 -0.031 0.000 1.003 115 E CA 2.072 58.456 56.400 -0.026 0.000 0.809 115 E CB -0.391 29.297 29.700 -0.020 0.000 0.755 115 E HN 0.615 nan 8.360 nan 0.000 0.449 116 D N -0.159 120.210 120.400 -0.052 0.000 2.277 116 D HA -0.069 4.558 4.640 -0.021 0.000 0.208 116 D C 1.706 177.960 176.300 -0.077 0.000 0.962 116 D CA 0.565 54.534 54.000 -0.052 0.000 0.865 116 D CB -0.063 40.705 40.800 -0.052 0.000 0.939 116 D HN 0.263 nan 8.370 nan 0.000 0.510 117 K N 0.645 120.936 120.400 -0.181 0.000 2.097 117 K HA -0.075 4.233 4.320 -0.021 0.000 0.206 117 K C 2.188 178.823 176.600 0.060 0.000 1.049 117 K CA 0.594 56.669 56.287 -0.353 0.000 0.933 117 K CB 0.061 32.224 32.500 -0.560 0.000 0.717 117 K HN -0.006 nan 8.250 nan 0.000 0.442 118 V N 1.724 121.668 119.914 0.051 0.000 2.358 118 V HA -0.241 3.867 4.120 -0.021 0.000 0.246 118 V C 2.063 178.224 176.094 0.112 0.000 1.047 118 V CA 1.684 64.046 62.300 0.102 0.000 1.035 118 V CB -0.359 31.497 31.823 0.056 0.000 0.658 118 V HN 0.284 nan 8.190 nan 0.000 0.452 119 K N -0.312 120.134 120.400 0.076 0.000 2.025 119 K HA -0.213 4.094 4.320 -0.021 0.000 0.207 119 K C 2.322 179.001 176.600 0.132 0.000 1.049 119 K CA 1.471 57.802 56.287 0.074 0.000 0.933 119 K CB -0.208 32.306 32.500 0.023 0.000 0.714 119 K HN 0.285 nan 8.250 nan 0.000 0.438 120 Q N 1.014 120.913 119.800 0.165 0.000 2.084 120 Q HA -0.182 4.146 4.340 -0.021 0.000 0.202 120 Q C 2.128 178.334 176.000 0.344 0.000 0.978 120 Q CA 1.576 57.541 55.803 0.270 0.000 0.844 120 Q CB -0.652 28.284 28.738 0.330 0.000 0.898 120 Q HN 0.389 nan 8.270 nan 0.000 0.426 121 C N -0.388 119.140 119.300 0.380 0.000 2.432 121 C HA -0.062 4.386 4.460 -0.021 0.000 0.277 121 C C 2.656 177.721 174.990 0.125 0.000 1.249 121 C CA 1.220 60.370 59.018 0.219 0.000 1.725 121 C CB -1.430 26.442 27.740 0.219 0.000 2.028 121 C HN 0.642 nan 8.230 nan 0.000 0.477 122 A N -0.369 122.532 122.820 0.135 0.000 1.865 122 A HA -0.166 4.142 4.320 -0.021 0.000 0.217 122 A C 2.060 179.696 177.584 0.087 0.000 1.191 122 A CA 2.017 54.108 52.037 0.092 0.000 0.623 122 A CB -1.225 17.831 19.000 0.094 0.000 0.826 122 A HN 0.686 nan 8.150 nan 0.000 0.444 123 F N 0.745 120.675 119.950 -0.033 0.000 2.095 123 F HA -0.180 4.336 4.527 -0.019 0.000 0.298 123 F C 2.308 178.034 175.800 -0.124 0.000 1.104 123 F CA 1.959 59.899 58.000 -0.101 0.000 1.232 123 F CB -0.539 38.374 39.000 -0.146 0.000 0.987 123 F HN 0.036 nan 8.300 nan 0.000 0.475 124 V N -0.131 119.743 119.914 -0.066 0.000 2.233 124 V HA -0.342 3.765 4.120 -0.021 0.000 0.247 124 V C 2.441 178.425 176.094 -0.183 0.000 1.050 124 V CA 1.933 64.155 62.300 -0.129 0.000 1.010 124 V CB -1.027 30.813 31.823 0.029 0.000 0.637 124 V HN 0.279 nan 8.190 nan 0.000 0.444 125 V N 0.217 120.058 119.914 -0.122 0.000 2.282 125 V HA -0.306 3.801 4.120 -0.021 0.000 0.249 125 V C 2.578 178.562 176.094 -0.185 0.000 1.057 125 V CA 2.406 64.624 62.300 -0.137 0.000 1.032 125 V CB -0.807 30.980 31.823 -0.060 0.000 0.645 125 V HN 0.678 nan 8.190 nan 0.000 0.447 126 E N 0.735 120.830 120.200 -0.173 0.000 2.058 126 E HA -0.228 4.110 4.350 -0.021 0.000 0.194 126 E C 2.164 178.612 176.600 -0.254 0.000 0.997 126 E CA 1.518 57.812 56.400 -0.178 0.000 0.801 126 E CB -0.318 29.292 29.700 -0.149 0.000 0.746 126 E HN 0.351 nan 8.360 nan 0.000 0.450 127 K N 0.172 120.348 120.400 -0.375 0.000 2.103 127 K HA -0.068 4.240 4.320 -0.021 0.000 0.207 127 K C 2.042 178.526 176.600 -0.193 0.000 1.048 127 K CA 1.190 57.283 56.287 -0.323 0.000 0.930 127 K CB -0.571 31.712 32.500 -0.361 0.000 0.716 127 K HN 0.271 nan 8.250 nan 0.000 0.444 128 A N 1.103 123.749 122.820 -0.290 0.000 1.855 128 A HA -0.151 4.157 4.320 -0.021 0.000 0.215 128 A C 2.362 179.480 177.584 -0.776 0.000 1.191 128 A CA 2.554 54.201 52.037 -0.650 0.000 0.613 128 A CB -1.060 17.354 19.000 -0.977 0.000 0.829 128 A HN 0.495 nan 8.150 nan 0.000 0.442 129 T N -1.950 112.346 114.554 -0.429 0.000 2.904 129 T HA -0.100 4.238 4.350 -0.021 0.000 0.267 129 T C 1.880 176.614 174.700 0.057 0.000 1.059 129 T CA 1.923 63.997 62.100 -0.043 0.000 1.137 129 T CB -0.525 68.403 68.868 0.099 0.000 0.879 129 T HN 0.672 nan 8.240 nan 0.000 0.467 130 S N 0.137 115.790 115.700 -0.078 0.000 2.503 130 S HA 0.290 4.748 4.470 -0.021 0.000 0.215 130 S C 1.951 176.465 174.600 -0.144 0.000 1.003 130 S CA -0.124 58.036 58.200 -0.068 0.000 0.910 130 S CB 0.003 63.150 63.200 -0.088 0.000 0.790 130 S HN 0.587 nan 8.310 nan 0.000 0.514 131 R N -1.006 119.341 120.500 -0.255 0.000 2.306 131 R HA 0.310 4.638 4.340 -0.021 0.000 0.183 131 R C 1.375 177.365 176.300 -0.516 0.000 0.937 131 R CA 0.192 56.032 56.100 -0.432 0.000 1.118 131 R CB -0.196 29.715 30.300 -0.648 0.000 1.224 131 R HN 0.350 nan 8.270 nan 0.000 0.597 132 Y N -0.256 119.951 120.300 -0.155 0.000 2.231 132 Y HA 0.079 4.616 4.550 -0.021 0.000 0.294 132 Y C 1.936 177.861 175.900 0.041 0.000 1.120 132 Y CA 0.701 58.750 58.100 -0.085 0.000 1.141 132 Y CB -0.231 38.274 38.460 0.074 0.000 1.022 132 Y HN -0.010 nan 8.280 nan 0.000 0.523 133 F N 0.211 120.068 119.950 -0.155 0.000 2.126 133 F HA -0.089 4.423 4.527 -0.025 0.000 0.299 133 F C -0.487 175.032 175.800 -0.468 0.000 1.096 133 F CA 0.431 58.108 58.000 -0.538 0.000 1.255 133 F CB -2.455 35.720 39.000 -1.374 0.000 0.997 133 F HN 0.068 nan 8.300 nan 0.000 0.479 134 P HA -0.152 nan 4.420 nan 0.000 0.215 134 P C 1.665 178.940 177.300 -0.042 0.000 1.153 134 P CA 2.358 65.528 63.100 0.116 0.000 0.853 134 P CB -0.154 31.607 31.700 0.102 0.000 0.788 135 A N -1.388 121.319 122.820 -0.188 0.000 1.877 135 A HA -0.221 4.086 4.320 -0.021 0.000 0.216 135 A C 2.019 179.354 177.584 -0.415 0.000 1.186 135 A CA 1.604 53.432 52.037 -0.348 0.000 0.620 135 A CB -1.945 16.734 19.000 -0.536 0.000 0.822 135 A HN 0.138 nan 8.150 nan 0.000 0.443 136 Y N -0.461 119.727 120.300 -0.188 0.000 2.314 136 Y HA -0.049 4.488 4.550 -0.022 0.000 0.293 136 Y C 2.397 178.143 175.900 -0.257 0.000 1.129 136 Y CA 1.275 59.190 58.100 -0.309 0.000 1.201 136 Y CB -0.511 37.733 38.460 -0.361 0.000 0.999 136 Y HN 0.462 nan 8.280 nan 0.000 0.541 137 E N 1.118 121.293 120.200 -0.043 0.000 2.077 137 E HA -0.217 4.121 4.350 -0.021 0.000 0.193 137 E C 2.160 178.762 176.600 0.004 0.000 0.989 137 E CA 1.610 58.019 56.400 0.014 0.000 0.800 137 E CB -0.137 29.681 29.700 0.198 0.000 0.746 137 E HN 0.340 nan 8.360 nan 0.000 0.452 138 K N -0.314 120.073 120.400 -0.021 0.000 2.057 138 K HA -0.111 4.197 4.320 -0.021 0.000 0.207 138 K C 2.015 178.593 176.600 -0.036 0.000 1.049 138 K CA 1.395 57.666 56.287 -0.025 0.000 0.931 138 K CB -0.110 32.362 32.500 -0.048 0.000 0.714 138 K HN 0.079 nan 8.250 nan 0.000 0.440 139 V N 2.035 121.894 119.914 -0.092 0.000 2.255 139 V HA -0.297 3.810 4.120 -0.021 0.000 0.247 139 V C 2.372 178.474 176.094 0.014 0.000 1.051 139 V CA 1.862 64.116 62.300 -0.078 0.000 1.018 139 V CB -0.417 31.276 31.823 -0.218 0.000 0.641 139 V HN 0.342 nan 8.190 nan 0.000 0.445 140 L N -0.391 120.826 121.223 -0.009 0.000 2.079 140 L HA -0.236 4.091 4.340 -0.021 0.000 0.210 140 L C 2.572 179.480 176.870 0.064 0.000 1.081 140 L CA 2.026 56.890 54.840 0.040 0.000 0.752 140 L CB -0.650 41.395 42.059 -0.023 0.000 0.896 140 L HN 0.339 nan 8.230 nan 0.000 0.433 141 K N 0.223 120.648 120.400 0.041 0.000 2.001 141 K HA -0.178 4.130 4.320 -0.021 0.000 0.208 141 K C 1.586 178.220 176.600 0.058 0.000 1.048 141 K CA 1.729 58.041 56.287 0.041 0.000 0.932 141 K CB 0.020 32.538 32.500 0.030 0.000 0.715 141 K HN 0.236 nan 8.250 nan 0.000 0.437 142 D N -0.723 119.716 120.400 0.066 0.000 2.350 142 D HA -0.134 4.494 4.640 -0.021 0.000 0.216 142 D C 1.443 177.834 176.300 0.152 0.000 0.968 142 D CA 1.004 55.053 54.000 0.081 0.000 0.894 142 D CB 0.041 40.876 40.800 0.058 0.000 0.909 142 D HN 0.362 nan 8.370 nan 0.000 0.520 143 H N -0.631 118.458 119.070 0.032 0.000 2.729 143 H HA 0.223 4.766 4.556 -0.021 0.000 0.263 143 H C 1.610 176.967 175.328 0.048 0.000 0.961 143 H CA 1.027 57.104 56.048 0.049 0.000 1.217 143 H CB 0.351 30.154 29.762 0.069 0.000 1.447 143 H HN 0.089 nan 8.280 nan 0.000 0.496 144 G N 0.826 109.652 108.800 0.044 0.000 2.216 144 G HA2 -0.381 3.567 3.960 -0.021 0.000 0.269 144 G HA3 -0.381 3.567 3.960 -0.021 0.000 0.269 144 G C 0.581 175.441 174.900 -0.065 0.000 0.981 144 G CA 0.978 46.067 45.100 -0.018 0.000 0.658 144 G HN 0.527 nan 8.290 nan 0.000 0.539 145 Q N -0.307 119.408 119.800 -0.142 0.000 2.414 145 Q HA 0.279 4.606 4.340 -0.021 0.000 0.206 145 Q C 0.836 176.844 176.000 0.013 0.000 1.058 145 Q CA 0.069 55.814 55.803 -0.097 0.000 1.025 145 Q CB 0.320 28.943 28.738 -0.192 0.000 1.196 145 Q HN 0.329 nan 8.270 nan 0.000 0.586 146 D N -0.490 119.929 120.400 0.030 0.000 2.289 146 D HA 0.058 4.685 4.640 -0.021 0.000 0.207 146 D C -0.038 175.979 176.300 -0.471 0.000 0.966 146 D CA 1.011 54.888 54.000 -0.206 0.000 0.868 146 D CB 0.260 40.900 40.800 -0.266 0.000 0.943 146 D HN 0.159 nan 8.370 nan 0.000 0.514 147 F N -0.454 119.621 119.950 0.209 0.000 2.611 147 F HA 0.320 4.836 4.527 -0.018 0.000 0.324 147 F C 1.422 177.396 175.800 0.290 0.000 1.061 147 F CA -0.970 57.198 58.000 0.280 0.000 0.954 147 F CB 1.368 40.498 39.000 0.216 0.000 1.301 147 F HN -0.408 nan 8.300 nan 0.000 0.482 148 L N 0.538 122.032 121.223 0.453 0.000 2.046 148 L HA -0.023 4.304 4.340 -0.021 0.000 0.208 148 L C -0.115 176.986 176.870 0.386 0.000 1.077 148 L CA 1.031 56.072 54.840 0.336 0.000 0.747 148 L CB -0.362 41.881 42.059 0.306 0.000 0.896 148 L HN 0.279 nan 8.230 nan 0.000 0.432 149 V N -1.570 118.555 119.914 0.352 0.000 2.841 149 V HA 0.526 4.634 4.120 -0.021 0.000 0.310 149 V C 0.656 176.877 176.094 0.213 0.000 1.090 149 V CA -0.357 62.078 62.300 0.226 0.000 0.930 149 V CB 1.406 33.303 31.823 0.123 0.000 1.014 149 V HN 0.333 nan 8.190 nan 0.000 0.425 150 G N 3.109 112.021 108.800 0.186 0.000 2.233 150 G HA2 -0.372 3.575 3.960 -0.021 0.000 0.270 150 G HA3 -0.372 3.575 3.960 -0.021 0.000 0.270 150 G C 0.527 175.527 174.900 0.167 0.000 1.011 150 G CA 0.995 46.189 45.100 0.156 0.000 0.762 150 G HN 1.473 nan 8.290 nan 0.000 0.511 151 N N -1.394 117.473 118.700 0.279 0.000 2.714 151 N HA -0.285 4.442 4.740 -0.021 0.000 0.252 151 N C 0.269 175.828 175.510 0.081 0.000 1.014 151 N CA 1.527 54.736 53.050 0.265 0.000 0.735 151 N CB -0.406 38.185 38.487 0.173 0.000 0.924 151 N HN 1.303 nan 8.380 nan 0.000 0.540 152 R N -1.230 119.183 120.500 -0.145 0.000 2.739 152 R HA 0.303 4.630 4.340 -0.021 0.000 0.266 152 R C -1.116 174.714 176.300 -0.783 0.000 1.044 152 R CA -1.048 54.639 56.100 -0.688 0.000 0.885 152 R CB 0.294 30.426 30.300 -0.280 0.000 1.260 152 R HN -0.011 nan 8.270 nan 0.000 0.477 153 L N 2.343 122.946 121.223 -1.034 0.000 2.578 153 L HA 0.223 4.551 4.340 -0.021 0.000 0.279 153 L C -0.429 176.418 176.870 -0.038 0.000 1.227 153 L CA 1.456 56.097 54.840 -0.331 0.000 0.900 153 L CB 0.635 42.606 42.059 -0.146 0.000 1.144 153 L HN 0.891 nan 8.230 nan 0.000 0.496 154 S N 3.445 119.226 115.700 0.136 0.000 2.651 154 S HA 0.269 4.727 4.470 -0.021 0.000 0.279 154 S C 0.064 174.813 174.600 0.249 0.000 1.148 154 S CA -0.538 57.768 58.200 0.176 0.000 0.837 154 S CB 0.265 63.573 63.200 0.180 0.000 1.138 154 S HN 0.769 nan 8.310 nan 0.000 0.478 155 W N 1.715 123.026 121.300 0.018 0.000 2.392 155 W HA 0.085 4.734 4.660 -0.019 0.000 0.279 155 W C 2.001 178.541 176.519 0.034 0.000 1.225 155 W CA 1.676 59.010 57.345 -0.019 0.000 1.233 155 W CB -0.954 28.401 29.460 -0.176 0.000 1.122 155 W HN 0.873 nan 8.180 nan 0.000 0.561 156 A N 0.318 123.095 122.820 -0.072 0.000 1.933 156 A HA -0.202 4.106 4.320 -0.021 0.000 0.218 156 A C 1.824 179.425 177.584 0.028 0.000 1.175 156 A CA 1.955 53.895 52.037 -0.161 0.000 0.628 156 A CB -0.823 18.196 19.000 0.031 0.000 0.814 156 A HN 0.322 nan 8.150 nan 0.000 0.444 157 D N 0.116 120.641 120.400 0.208 0.000 2.117 157 D HA -0.105 4.523 4.640 -0.021 0.000 0.198 157 D C 1.876 178.348 176.300 0.285 0.000 0.982 157 D CA 1.302 55.538 54.000 0.394 0.000 0.828 157 D CB -0.289 40.799 40.800 0.481 0.000 0.967 157 D HN 0.536 nan 8.370 nan 0.000 0.464 158 I N 0.402 121.108 120.570 0.226 0.000 2.315 158 I HA -0.218 3.939 4.170 -0.021 0.000 0.248 158 I C 2.513 178.661 176.117 0.052 0.000 1.117 158 I CA 0.909 62.333 61.300 0.207 0.000 1.404 158 I CB -0.298 37.901 38.000 0.330 0.000 1.071 158 I HN 0.110 nan 8.210 nan 0.000 0.419 159 H N 0.564 119.580 119.070 -0.091 0.000 2.389 159 H HA -0.137 4.407 4.556 -0.021 0.000 0.299 159 H C 2.170 177.319 175.328 -0.298 0.000 1.081 159 H CA 1.370 57.279 56.048 -0.231 0.000 1.345 159 H CB 0.314 29.854 29.762 -0.370 0.000 1.393 159 H HN 0.200 nan 8.280 nan 0.000 0.520 160 L N 0.926 122.042 121.223 -0.178 0.000 2.056 160 L HA -0.114 4.213 4.340 -0.021 0.000 0.207 160 L C 2.374 179.131 176.870 -0.187 0.000 1.078 160 L CA 1.122 55.775 54.840 -0.311 0.000 0.749 160 L CB -0.873 40.907 42.059 -0.464 0.000 0.901 160 L HN 0.220 nan 8.230 nan 0.000 0.433 161 L N -0.132 121.065 121.223 -0.043 0.000 2.017 161 L HA -0.201 4.126 4.340 -0.021 0.000 0.208 161 L C 2.472 179.159 176.870 -0.304 0.000 1.073 161 L CA 2.091 56.890 54.840 -0.069 0.000 0.745 161 L CB -0.962 41.079 42.059 -0.030 0.000 0.894 161 L HN 0.527 nan 8.230 nan 0.000 0.432 162 E N -0.532 119.269 120.200 -0.665 0.000 2.085 162 E HA -0.264 4.074 4.350 -0.021 0.000 0.194 162 E C 2.034 178.348 176.600 -0.476 0.000 0.994 162 E CA 1.295 57.136 56.400 -0.931 0.000 0.801 162 E CB -0.159 28.676 29.700 -1.443 0.000 0.743 162 E HN 0.641 nan 8.360 nan 0.000 0.453 163 A N 0.994 123.560 122.820 -0.423 0.000 1.930 163 A HA -0.132 4.175 4.320 -0.021 0.000 0.217 163 A C 2.148 179.661 177.584 -0.117 0.000 1.175 163 A CA 1.000 52.869 52.037 -0.279 0.000 0.627 163 A CB -0.504 18.313 19.000 -0.305 0.000 0.815 163 A HN 0.302 nan 8.150 nan 0.000 0.443 164 I N -0.313 120.189 120.570 -0.114 0.000 2.179 164 I HA -0.274 3.884 4.170 -0.021 0.000 0.242 164 I C 2.336 178.451 176.117 -0.004 0.000 1.088 164 I CA 1.293 62.568 61.300 -0.042 0.000 1.357 164 I CB -0.351 37.572 38.000 -0.127 0.000 1.051 164 I HN 0.301 nan 8.210 nan 0.000 0.409 165 L N -0.343 120.855 121.223 -0.040 0.000 2.083 165 L HA -0.217 4.110 4.340 -0.021 0.000 0.209 165 L C 2.621 179.488 176.870 -0.005 0.000 1.083 165 L CA 1.276 56.117 54.840 0.001 0.000 0.752 165 L CB -0.427 41.658 42.059 0.043 0.000 0.899 165 L HN 0.284 nan 8.230 nan 0.000 0.433 166 M N -1.106 118.467 119.600 -0.045 0.000 2.175 166 M HA -0.159 4.309 4.480 -0.021 0.000 0.264 166 M C 2.246 178.519 176.300 -0.045 0.000 1.063 166 M CA 1.236 56.503 55.300 -0.056 0.000 1.119 166 M CB -0.249 32.293 32.600 -0.096 0.000 1.377 166 M HN 0.079 nan 8.290 nan 0.000 0.415 167 V N 0.271 120.185 119.914 -0.001 0.000 2.453 167 V HA -0.192 3.915 4.120 -0.021 0.000 0.247 167 V C 1.958 178.079 176.094 0.045 0.000 1.048 167 V CA 1.641 63.956 62.300 0.025 0.000 1.049 167 V CB -0.608 31.286 31.823 0.119 0.000 0.672 167 V HN 0.462 nan 8.190 nan 0.000 0.457 168 E N -0.073 120.167 120.200 0.067 0.000 2.268 168 E HA -0.212 4.126 4.350 -0.021 0.000 0.195 168 E C 2.080 178.694 176.600 0.023 0.000 0.995 168 E CA 0.957 57.392 56.400 0.058 0.000 0.836 168 E CB -0.071 29.662 29.700 0.054 0.000 0.763 168 E HN 0.686 nan 8.360 nan 0.000 0.491 169 E N 0.488 120.688 120.200 -0.001 0.000 2.268 169 E HA -0.150 4.188 4.350 -0.021 0.000 0.195 169 E C 1.627 178.206 176.600 -0.036 0.000 0.995 169 E CA 0.736 57.125 56.400 -0.018 0.000 0.836 169 E CB 0.158 29.838 29.700 -0.034 0.000 0.763 169 E HN -0.050 nan 8.360 nan 0.000 0.491 170 K N 0.331 120.701 120.400 -0.050 0.000 2.276 170 K HA 0.082 4.390 4.320 -0.021 0.000 0.198 170 K C 0.226 176.817 176.600 -0.014 0.000 1.052 170 K CA 0.547 56.795 56.287 -0.065 0.000 0.984 170 K CB 0.626 33.053 32.500 -0.121 0.000 0.836 170 K HN -0.223 nan 8.250 nan 0.000 0.490 171 K N -0.272 120.134 120.400 0.010 0.000 2.790 171 K HA 0.127 4.435 4.320 -0.021 0.000 0.253 171 K C 0.233 176.865 176.600 0.053 0.000 1.082 171 K CA 0.098 56.405 56.287 0.033 0.000 1.067 171 K CB 0.315 32.838 32.500 0.038 0.000 1.284 171 K HN 0.005 nan 8.250 nan 0.000 0.529 172 S N 1.522 117.247 115.700 0.043 0.000 2.413 172 S HA -0.235 4.223 4.470 -0.021 0.000 0.237 172 S C 0.986 175.623 174.600 0.062 0.000 1.044 172 S CA 1.787 60.014 58.200 0.046 0.000 1.024 172 S CB -0.352 62.868 63.200 0.033 0.000 0.829 172 S HN 0.714 nan 8.310 nan 0.000 0.475 173 D N 0.585 121.027 120.400 0.071 0.000 2.525 173 D HA 0.459 5.087 4.640 -0.021 0.000 0.229 173 D C 1.269 177.651 176.300 0.136 0.000 1.202 173 D CA 0.358 54.409 54.000 0.085 0.000 0.828 173 D CB 0.219 41.056 40.800 0.061 0.000 1.008 173 D HN 0.460 nan 8.370 nan 0.000 0.493 174 A N 0.408 123.335 122.820 0.178 0.000 2.067 174 A HA -0.006 4.302 4.320 -0.021 0.000 0.219 174 A C 2.111 179.990 177.584 0.493 0.000 1.158 174 A CA 0.461 52.674 52.037 0.293 0.000 0.661 174 A CB -0.459 18.713 19.000 0.286 0.000 0.801 174 A HN 0.382 nan 8.150 nan 0.000 0.452 175 L N 0.798 122.223 121.223 0.336 0.000 2.558 175 L HA 0.015 4.342 4.340 -0.021 0.000 0.225 175 L C 1.045 178.121 176.870 0.344 0.000 1.128 175 L CA 0.281 55.303 54.840 0.305 0.000 0.868 175 L CB -0.210 41.875 42.059 0.042 0.000 1.006 175 L HN 0.523 nan 8.230 nan 0.000 0.454 176 S N -0.304 115.524 115.700 0.214 0.000 2.525 176 S HA 0.296 4.754 4.470 -0.021 0.000 0.285 176 S C 1.136 175.703 174.600 -0.055 0.000 1.283 176 S CA 0.223 58.469 58.200 0.077 0.000 1.072 176 S CB 1.043 64.270 63.200 0.046 0.000 0.867 176 S HN 0.508 nan 8.310 nan 0.000 0.492 177 G N 1.729 110.424 108.800 -0.175 0.000 2.179 177 G HA2 -0.184 3.763 3.960 -0.021 0.000 0.220 177 G HA3 -0.184 3.763 3.960 -0.021 0.000 0.220 177 G C -0.199 174.261 174.900 -0.733 0.000 0.990 177 G CA -0.106 44.718 45.100 -0.459 0.000 0.646 177 G HN 0.790 nan 8.290 nan 0.000 0.517 178 F N 1.035 120.991 119.950 0.011 0.000 2.584 178 F HA 0.369 4.896 4.527 -0.000 0.000 0.328 178 F C -0.737 175.042 175.800 -0.035 0.000 1.407 178 F CA -1.716 56.275 58.000 -0.015 0.000 1.145 178 F CB 1.423 40.397 39.000 -0.042 0.000 1.440 178 F HN -0.078 nan 8.300 nan 0.000 0.580 179 P HA -0.230 nan 4.420 nan 0.000 0.216 179 P C 1.662 178.992 177.300 0.051 0.000 1.154 179 P CA 1.688 64.813 63.100 0.043 0.000 0.865 179 P CB 0.595 32.303 31.700 0.014 0.000 0.789 180 L N -1.210 120.048 121.223 0.059 0.000 2.056 180 L HA -0.126 4.202 4.340 -0.021 0.000 0.207 180 L C 2.963 179.866 176.870 0.055 0.000 1.078 180 L CA 1.193 56.061 54.840 0.047 0.000 0.749 180 L CB -0.991 41.089 42.059 0.036 0.000 0.901 180 L HN -0.089 nan 8.230 nan 0.000 0.433 181 L N -0.634 120.608 121.223 0.031 0.000 2.083 181 L HA -0.244 4.084 4.340 -0.021 0.000 0.209 181 L C 2.713 179.615 176.870 0.053 0.000 1.083 181 L CA 1.248 56.074 54.840 -0.024 0.000 0.752 181 L CB -0.433 41.500 42.059 -0.210 0.000 0.899 181 L HN 0.365 nan 8.230 nan 0.000 0.433 182 Q N -0.455 119.368 119.800 0.039 0.000 2.084 182 Q HA -0.202 4.126 4.340 -0.021 0.000 0.202 182 Q C 2.436 178.453 176.000 0.028 0.000 0.978 182 Q CA 1.716 57.536 55.803 0.029 0.000 0.844 182 Q CB -0.245 28.510 28.738 0.030 0.000 0.898 182 Q HN 0.571 nan 8.270 nan 0.000 0.426 183 A N 0.343 123.185 122.820 0.036 0.000 1.930 183 A HA -0.180 4.128 4.320 -0.021 0.000 0.217 183 A C 1.848 179.433 177.584 0.002 0.000 1.175 183 A CA 0.989 53.032 52.037 0.011 0.000 0.627 183 A CB -0.752 18.255 19.000 0.011 0.000 0.815 183 A HN 0.475 nan 8.150 nan 0.000 0.443 184 F N 0.821 120.708 119.950 -0.105 0.000 2.095 184 F HA -0.185 4.329 4.527 -0.021 0.000 0.298 184 F C 2.147 177.878 175.800 -0.115 0.000 1.104 184 F CA 2.307 60.224 58.000 -0.138 0.000 1.232 184 F CB -0.175 38.740 39.000 -0.141 0.000 0.987 184 F HN 0.196 nan 8.300 nan 0.000 0.475 185 K N 0.474 120.845 120.400 -0.049 0.000 2.063 185 K HA -0.211 4.097 4.320 -0.021 0.000 0.208 185 K C 2.094 178.601 176.600 -0.154 0.000 1.048 185 K CA 1.735 57.949 56.287 -0.121 0.000 0.928 185 K CB -0.089 32.401 32.500 -0.016 0.000 0.713 185 K HN 0.302 nan 8.250 nan 0.000 0.442 186 K N 0.105 120.440 120.400 -0.109 0.000 2.002 186 K HA -0.127 4.181 4.320 -0.021 0.000 0.209 186 K C 2.334 178.859 176.600 -0.126 0.000 1.048 186 K CA 1.241 57.475 56.287 -0.088 0.000 0.930 186 K CB -0.165 32.301 32.500 -0.057 0.000 0.714 186 K HN 0.123 nan 8.250 nan 0.000 0.438 187 R N 0.763 121.150 120.500 -0.188 0.000 2.103 187 R HA -0.126 4.201 4.340 -0.021 0.000 0.234 187 R C 2.364 178.541 176.300 -0.206 0.000 1.132 187 R CA 1.573 57.547 56.100 -0.210 0.000 0.925 187 R CB -0.539 29.566 30.300 -0.325 0.000 0.842 187 R HN 0.154 nan 8.270 nan 0.000 0.430 188 I N 0.899 121.247 120.570 -0.369 0.000 2.264 188 I HA -0.222 3.936 4.170 -0.021 0.000 0.248 188 I C 2.110 178.179 176.117 -0.081 0.000 1.111 188 I CA 1.460 62.610 61.300 -0.251 0.000 1.382 188 I CB -1.237 36.464 38.000 -0.497 0.000 1.060 188 I HN 0.095 nan 8.210 nan 0.000 0.418 189 S N 0.883 116.532 115.700 -0.084 0.000 2.474 189 S HA -0.072 4.386 4.470 -0.021 0.000 0.235 189 S C 1.909 176.513 174.600 0.007 0.000 0.997 189 S CA 1.199 59.402 58.200 0.005 0.000 0.949 189 S CB -0.192 63.010 63.200 0.002 0.000 0.766 189 S HN 0.658 nan 8.310 nan 0.000 0.517 190 S N 0.624 116.316 115.700 -0.014 0.000 2.548 190 S HA 0.239 4.697 4.470 -0.021 0.000 0.215 190 S C 0.535 175.144 174.600 0.016 0.000 0.976 190 S CA -0.381 57.818 58.200 -0.002 0.000 0.908 190 S CB -0.260 62.933 63.200 -0.012 0.000 0.781 190 S HN 0.218 nan 8.310 nan 0.000 0.519 191 I N 3.567 124.155 120.570 0.030 0.000 2.741 191 I HA 0.115 4.273 4.170 -0.021 0.000 0.288 191 I C -1.320 174.815 176.117 0.031 0.000 1.192 191 I CA -1.741 59.587 61.300 0.046 0.000 1.426 191 I CB -0.207 37.835 38.000 0.071 0.000 1.367 191 I HN 0.018 nan 8.210 nan 0.000 0.563 192 P HA -0.226 nan 4.420 nan 0.000 0.219 192 P C 1.658 178.962 177.300 0.007 0.000 1.161 192 P CA 2.431 65.537 63.100 0.010 0.000 0.909 192 P CB -0.001 31.703 31.700 0.006 0.000 0.793 193 T N -2.684 111.871 114.554 0.003 0.000 2.708 193 T HA -0.118 4.219 4.350 -0.021 0.000 0.266 193 T C 1.827 176.530 174.700 0.005 0.000 1.037 193 T CA 1.268 63.361 62.100 -0.012 0.000 1.146 193 T CB -1.381 67.464 68.868 -0.040 0.000 0.865 193 T HN 0.054 nan 8.240 nan 0.000 0.435 194 I N 1.353 121.941 120.570 0.029 0.000 2.315 194 I HA -0.077 4.080 4.170 -0.021 0.000 0.248 194 I C 2.855 179.005 176.117 0.054 0.000 1.117 194 I CA 1.271 62.608 61.300 0.062 0.000 1.404 194 I CB -0.420 37.656 38.000 0.127 0.000 1.071 194 I HN 0.242 nan 8.210 nan 0.000 0.419 195 K N 1.832 122.253 120.400 0.035 0.000 2.063 195 K HA -0.265 4.042 4.320 -0.021 0.000 0.208 195 K C 2.241 178.842 176.600 0.002 0.000 1.048 195 K CA 1.743 58.040 56.287 0.016 0.000 0.928 195 K CB -0.052 32.453 32.500 0.009 0.000 0.713 195 K HN 0.160 nan 8.250 nan 0.000 0.442 196 K N -0.387 120.019 120.400 0.011 0.000 2.097 196 K HA -0.156 4.152 4.320 -0.021 0.000 0.205 196 K C 1.978 178.588 176.600 0.016 0.000 1.050 196 K CA 1.150 57.440 56.287 0.004 0.000 0.938 196 K CB -0.231 32.272 32.500 0.005 0.000 0.718 196 K HN 0.115 nan 8.250 nan 0.000 0.442 197 F N 1.622 121.472 119.950 -0.167 0.000 2.269 197 F HA -0.046 4.469 4.527 -0.021 0.000 0.301 197 F C 1.497 177.142 175.800 -0.257 0.000 1.082 197 F CA 1.088 58.936 58.000 -0.252 0.000 1.360 197 F CB 0.055 38.819 39.000 -0.393 0.000 1.041 197 F HN -0.015 nan 8.300 nan 0.000 0.512 198 L N -0.621 120.488 121.223 -0.190 0.000 2.341 198 L HA 0.167 4.495 4.340 -0.021 0.000 0.214 198 L C 1.496 178.274 176.870 -0.154 0.000 1.115 198 L CA 0.182 54.900 54.840 -0.204 0.000 0.820 198 L CB -0.954 41.064 42.059 -0.068 0.000 0.944 198 L HN 0.032 nan 8.230 nan 0.000 0.452 199 A N 1.177 123.930 122.820 -0.112 0.000 2.425 199 A HA 0.306 4.614 4.320 -0.021 0.000 0.242 199 A C -2.028 175.490 177.584 -0.110 0.000 1.077 199 A CA -0.996 50.990 52.037 -0.085 0.000 0.781 199 A CB -0.592 18.373 19.000 -0.057 0.000 1.020 199 A HN -0.020 nan 8.150 nan 0.000 0.494 200 P HA 0.197 nan 4.420 nan 0.000 0.268 200 P C 0.749 177.999 177.300 -0.084 0.000 1.208 200 P CA 1.328 64.377 63.100 -0.085 0.000 0.777 200 P CB 0.588 32.253 31.700 -0.059 0.000 0.875 201 G N 0.436 109.185 108.800 -0.085 0.000 2.143 201 G HA2 -0.223 3.725 3.960 -0.021 0.000 0.249 201 G HA3 -0.223 3.725 3.960 -0.021 0.000 0.249 201 G C 0.328 175.178 174.900 -0.082 0.000 0.981 201 G CA 0.358 45.415 45.100 -0.071 0.000 0.665 201 G HN 0.931 nan 8.290 nan 0.000 0.528 202 S N -0.967 114.655 115.700 -0.130 0.000 2.686 202 S HA 0.633 5.091 4.470 -0.021 0.000 0.270 202 S C 1.040 175.573 174.600 -0.112 0.000 1.194 202 S CA 0.094 58.213 58.200 -0.134 0.000 0.990 202 S CB 1.304 64.338 63.200 -0.276 0.000 1.029 202 S HN 0.237 nan 8.310 nan 0.000 0.560 203 K N -0.268 120.128 120.400 -0.008 0.000 2.444 203 K HA 0.120 4.427 4.320 -0.021 0.000 0.193 203 K C 0.808 177.465 176.600 0.095 0.000 1.024 203 K CA -0.145 56.203 56.287 0.102 0.000 1.077 203 K CB -0.009 32.595 32.500 0.173 0.000 0.833 203 K HN 0.458 nan 8.250 nan 0.000 0.517 204 R N 2.174 122.469 120.500 -0.342 0.000 2.570 204 R HA -0.021 4.307 4.340 -0.021 0.000 0.277 204 R C -0.397 175.805 176.300 -0.163 0.000 1.039 204 R CA 0.426 56.195 56.100 -0.551 0.000 1.065 204 R CB 0.498 30.032 30.300 -1.277 0.000 0.964 204 R HN -0.198 nan 8.270 nan 0.000 0.428 205 K N 5.403 125.800 120.400 -0.005 0.000 2.110 205 K HA 0.405 4.713 4.320 -0.021 0.000 0.263 205 K C -2.163 174.432 176.600 -0.008 0.000 0.975 205 K CA -1.905 54.393 56.287 0.017 0.000 0.895 205 K CB 1.523 34.072 32.500 0.081 0.000 1.060 205 K HN 0.558 nan 8.250 nan 0.000 0.448 206 P HA 0.266 nan 4.420 nan 0.000 0.282 206 P C 0.258 177.536 177.300 -0.037 0.000 1.287 206 P CA -0.560 62.521 63.100 -0.031 0.000 0.792 206 P CB 0.672 32.349 31.700 -0.037 0.000 1.163 207 I N 0.206 120.759 120.570 -0.027 0.000 2.815 207 I HA -0.073 4.084 4.170 -0.021 0.000 0.291 207 I C 1.129 177.207 176.117 -0.065 0.000 1.209 207 I CA 0.695 61.976 61.300 -0.031 0.000 1.431 207 I CB -0.007 37.989 38.000 -0.007 0.000 1.351 207 I HN 0.283 nan 8.210 nan 0.000 0.585 208 S N 4.930 120.563 115.700 -0.112 0.000 2.564 208 S HA 0.137 4.595 4.470 -0.021 0.000 0.278 208 S C -0.249 174.336 174.600 -0.025 0.000 1.333 208 S CA -0.707 57.369 58.200 -0.206 0.000 1.048 208 S CB 0.543 63.454 63.200 -0.482 0.000 0.900 208 S HN 0.673 nan 8.310 nan 0.000 0.505 209 D N 0.829 121.236 120.400 0.012 0.000 2.533 209 D HA 0.283 4.911 4.640 -0.021 0.000 0.247 209 D C -0.054 176.249 176.300 0.006 0.000 1.056 209 D CA -0.664 53.349 54.000 0.021 0.000 1.054 209 D CB 0.217 41.023 40.800 0.010 0.000 1.400 209 D HN 0.266 nan 8.370 nan 0.000 0.533 210 D N 0.134 120.512 120.400 -0.036 0.000 2.191 210 D HA -0.274 4.354 4.640 -0.021 0.000 0.190 210 D C 1.729 177.979 176.300 -0.083 0.000 1.007 210 D CA 2.272 56.225 54.000 -0.078 0.000 0.865 210 D CB -0.021 40.747 40.800 -0.054 0.000 0.929 210 D HN 0.499 nan 8.370 nan 0.000 0.447 211 K N -0.684 119.693 120.400 -0.038 0.000 2.063 211 K HA -0.248 4.060 4.320 -0.021 0.000 0.208 211 K C 2.240 178.808 176.600 -0.054 0.000 1.048 211 K CA 1.171 57.436 56.287 -0.038 0.000 0.928 211 K CB -0.277 32.215 32.500 -0.013 0.000 0.713 211 K HN 0.270 nan 8.250 nan 0.000 0.442 212 Y N 1.179 121.386 120.300 -0.154 0.000 2.089 212 Y HA -0.250 4.288 4.550 -0.020 0.000 0.282 212 Y C 1.935 177.647 175.900 -0.314 0.000 1.139 212 Y CA 1.658 59.645 58.100 -0.187 0.000 1.123 212 Y CB -0.623 37.755 38.460 -0.138 0.000 0.980 212 Y HN -0.156 nan 8.280 nan 0.000 0.493 213 V N 1.227 120.865 119.914 -0.461 0.000 2.231 213 V HA -0.339 3.768 4.120 -0.021 0.000 0.248 213 V C 2.553 178.326 176.094 -0.535 0.000 1.054 213 V CA 2.414 64.223 62.300 -0.818 0.000 1.015 213 V CB -0.827 30.532 31.823 -0.774 0.000 0.638 213 V HN 0.501 nan 8.190 nan 0.000 0.444 214 E N 0.160 120.171 120.200 -0.314 0.000 2.086 214 E HA -0.261 4.076 4.350 -0.021 0.000 0.200 214 E C 2.232 178.709 176.600 -0.205 0.000 1.012 214 E CA 2.444 58.731 56.400 -0.188 0.000 0.812 214 E CB -0.435 29.200 29.700 -0.108 0.000 0.743 214 E HN 0.679 nan 8.360 nan 0.000 0.453 215 T N 0.800 115.204 114.554 -0.250 0.000 2.684 215 T HA -0.125 4.213 4.350 -0.021 0.000 0.267 215 T C 2.081 176.567 174.700 -0.357 0.000 1.036 215 T CA 1.591 63.557 62.100 -0.223 0.000 1.148 215 T CB -0.350 68.410 68.868 -0.179 0.000 0.863 215 T HN 0.030 nan 8.240 nan 0.000 0.436 216 V N 1.334 120.824 119.914 -0.708 0.000 2.407 216 V HA -0.186 3.922 4.120 -0.021 0.000 0.248 216 V C 2.599 178.447 176.094 -0.411 0.000 1.055 216 V CA 1.646 63.367 62.300 -0.964 0.000 1.049 216 V CB -0.602 30.546 31.823 -1.126 0.000 0.662 216 V HN 0.373 nan 8.190 nan 0.000 0.455 217 R N -0.388 119.934 120.500 -0.297 0.000 2.075 217 R HA -0.055 4.273 4.340 -0.021 0.000 0.232 217 R C 2.585 178.805 176.300 -0.134 0.000 1.126 217 R CA 1.231 57.158 56.100 -0.288 0.000 0.963 217 R CB -0.290 29.826 30.300 -0.306 0.000 0.858 217 R HN 0.468 nan 8.270 nan 0.000 0.435 218 R N 0.039 120.509 120.500 -0.050 0.000 2.081 218 R HA -0.079 4.249 4.340 -0.021 0.000 0.235 218 R C 2.231 178.559 176.300 0.046 0.000 1.131 218 R CA 1.377 57.501 56.100 0.040 0.000 0.960 218 R CB -0.362 29.958 30.300 0.034 0.000 0.856 218 R HN 0.094 nan 8.270 nan 0.000 0.436 219 V N 1.209 121.133 119.914 0.017 0.000 2.453 219 V HA -0.156 3.952 4.120 -0.021 0.000 0.247 219 V C 2.067 178.151 176.094 -0.017 0.000 1.048 219 V CA 1.541 63.884 62.300 0.071 0.000 1.049 219 V CB -0.226 31.717 31.823 0.200 0.000 0.672 219 V HN 0.273 nan 8.190 nan 0.000 0.457 220 L N -1.608 119.568 121.223 -0.077 0.000 2.609 220 L HA 0.305 4.633 4.340 -0.021 0.000 0.230 220 L C 0.980 177.809 176.870 -0.069 0.000 1.087 220 L CA -0.023 54.741 54.840 -0.127 0.000 0.874 220 L CB 0.047 42.059 42.059 -0.078 0.000 1.114 220 L HN 0.183 nan 8.230 nan 0.000 0.488 221 R N 0.260 120.725 120.500 -0.057 0.000 3.423 221 R HA -0.156 4.172 4.340 -0.021 0.000 0.271 221 R C -0.599 175.665 176.300 -0.059 0.000 1.093 221 R CA 0.641 56.784 56.100 0.072 0.000 0.730 221 R CB -1.836 28.559 30.300 0.160 0.000 1.190 221 R HN 0.377 nan 8.270 nan 0.000 0.437 222 M N -2.450 116.864 119.600 -0.476 0.000 3.223 222 M HA 0.286 4.754 4.480 -0.021 0.000 0.282 222 M C -0.254 175.633 176.300 -0.687 0.000 1.346 222 M CA -0.944 53.985 55.300 -0.620 0.000 0.789 222 M CB 0.806 32.809 32.600 -0.995 0.000 1.724 222 M HN 0.023 nan 8.290 nan 0.000 0.447 223 Y N -2.364 117.807 120.300 -0.216 0.000 3.978 223 Y HA -0.279 4.259 4.550 -0.020 0.000 0.219 223 Y C 0.542 176.395 175.900 -0.080 0.000 1.153 223 Y CA 0.599 58.589 58.100 -0.183 0.000 1.718 223 Y CB -3.228 35.025 38.460 -0.346 0.000 1.541 223 Y HN 0.532 nan 8.280 nan 0.000 0.640 224 Y N -0.210 120.149 120.300 0.099 0.000 2.352 224 Y HA -0.025 4.512 4.550 -0.020 0.000 0.292 224 Y C 1.506 177.460 175.900 0.090 0.000 1.136 224 Y CA 1.625 59.779 58.100 0.089 0.000 1.227 224 Y CB 0.298 38.774 38.460 0.026 0.000 0.991 224 Y HN 0.290 nan 8.280 nan 0.000 0.545 225 D N -0.339 120.188 120.400 0.211 0.000 2.613 225 D HA 0.210 4.838 4.640 -0.021 0.000 0.312 225 D C -1.274 175.094 176.300 0.113 0.000 1.202 225 D CA -0.078 54.006 54.000 0.141 0.000 0.825 225 D CB 0.145 41.007 40.800 0.103 0.000 1.113 225 D HN -0.244 nan 8.370 nan 0.000 0.502 226 V N 2.465 122.461 119.914 0.138 0.000 2.521 226 V HA 0.180 4.288 4.120 -0.021 0.000 0.286 226 V C 0.738 176.875 176.094 0.073 0.000 1.034 226 V CA -0.088 62.274 62.300 0.103 0.000 1.045 226 V CB 0.753 32.639 31.823 0.104 0.000 0.974 226 V HN 0.208 nan 8.190 nan 0.000 0.480 227 K N 7.006 127.435 120.400 0.049 0.000 2.098 227 K HA 0.503 4.810 4.320 -0.021 0.000 0.261 227 K C -1.868 174.743 176.600 0.018 0.000 0.987 227 K CA -1.671 54.632 56.287 0.026 0.000 0.916 227 K CB 0.578 33.088 32.500 0.015 0.000 1.039 227 K HN 0.475 nan 8.250 nan 0.000 0.455 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 228 P CB 0.000 31.677 31.700 -0.038 0.000 0.726