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 2iub_1_E DATA FIRST_RESID 5 DATA SEQUENCE RLSAKKGLPP GTLVYTGKYR EDFEIEVMNY SIEEFREFKT TDVESVLPFR DATA SEQUENCE DSSTPTWINI TGIHRTDVVQ RVGEFFGIHP LVLEDILNVH QRPKVEFFEN DATA SEQUENCE YVFIVLKMFT YDKNLHELES EQVSLILTKN CVLMFQEKIG DVFDPVRERI DATA SEQUENCE RYNRGIIRKK RADYLLYSLI DALVDDYFVL LEKIDDEIDV LEEEVLERPE DATA SEQUENCE KETVQRTHQL KRNLVELRKT IWPLREVLSS LYRDVPPLIE KETVPYFRDV DATA SEQUENCE YDHTIQIADT VETFRDIVSG LLDVYLSSVS NKTNEVMKVL TIIATIFMPL DATA SEQUENCE TFIAGIYGXX XXXXXXXXXX XXYPVVLAVM GVIAVIMVVY FKKKK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.260 176.300 -0.066 0.000 0.893 5 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 5 R CB 0.000 30.273 30.300 -0.044 0.000 0.687 6 L N -1.477 119.703 121.223 -0.072 0.000 1.385 6 L HA 0.109 4.453 4.340 0.007 0.000 0.347 6 L C 0.583 177.358 176.870 -0.158 0.000 1.044 6 L CA 0.628 55.425 54.840 -0.072 0.000 1.202 6 L CB -0.166 41.898 42.059 0.008 0.000 0.363 6 L HN 1.516 nan 8.230 nan 0.000 0.124 7 S N -1.332 114.313 115.700 -0.093 0.000 1.241 7 S HA -0.026 4.448 4.470 0.007 0.000 0.253 7 S C -0.097 174.514 174.600 0.019 0.000 0.592 7 S CA 1.141 59.287 58.200 -0.089 0.000 0.945 7 S CB -0.892 62.207 63.200 -0.168 0.000 0.842 7 S HN 2.300 nan 8.310 nan 0.000 0.485 8 A N 2.241 125.065 122.820 0.007 0.000 2.331 8 A HA 0.705 5.030 4.320 0.007 0.000 0.283 8 A C 0.150 177.747 177.584 0.022 0.000 1.142 8 A CA 0.243 52.289 52.037 0.016 0.000 0.812 8 A CB 0.371 19.373 19.000 0.004 0.000 1.074 8 A HN 0.791 nan 8.150 nan 0.000 0.497 9 K N 2.242 122.656 120.400 0.024 0.000 3.262 9 K HA 0.217 4.542 4.320 0.007 0.000 0.166 9 K C -0.379 176.231 176.600 0.016 0.000 1.091 9 K CA -0.823 55.475 56.287 0.019 0.000 0.798 9 K CB 0.603 33.115 32.500 0.019 0.000 0.953 9 K HN 0.497 nan 8.250 nan 0.000 0.588 10 K N 0.319 120.728 120.400 0.014 0.000 2.090 10 K HA 0.350 4.674 4.320 0.007 0.000 0.250 10 K C 0.640 177.247 176.600 0.011 0.000 1.004 10 K CA 0.602 56.896 56.287 0.013 0.000 0.919 10 K CB 0.321 32.828 32.500 0.012 0.000 1.045 10 K HN 0.531 nan 8.250 nan 0.000 0.471 11 G N 0.970 109.777 108.800 0.011 0.000 2.390 11 G HA2 -0.237 3.727 3.960 0.007 0.000 0.299 11 G HA3 -0.237 3.727 3.960 0.007 0.000 0.299 11 G C -0.423 174.483 174.900 0.010 0.000 1.002 11 G CA 0.759 45.866 45.100 0.011 0.000 0.979 11 G HN 0.461 nan 8.290 nan 0.000 0.513 12 L N -0.330 120.899 121.223 0.010 0.000 2.334 12 L HA 0.519 4.863 4.340 0.007 0.000 0.273 12 L C -1.691 175.183 176.870 0.008 0.000 1.013 12 L CA -2.484 52.361 54.840 0.008 0.000 0.816 12 L CB 1.623 43.687 42.059 0.008 0.000 1.278 12 L HN -0.088 nan 8.230 nan 0.000 0.431 13 P HA 0.118 nan 4.420 nan 0.000 0.269 13 P C -2.067 175.234 177.300 0.001 0.000 1.209 13 P CA -0.945 62.159 63.100 0.007 0.000 0.776 13 P CB 0.017 31.721 31.700 0.007 0.000 0.876 14 P HA -0.250 nan 4.420 nan 0.000 0.225 14 P C 1.298 178.580 177.300 -0.031 0.000 1.154 14 P CA 2.344 65.441 63.100 -0.006 0.000 0.933 14 P CB -0.437 31.267 31.700 0.007 0.000 0.790 15 G N -2.112 106.669 108.800 -0.032 0.000 3.061 15 G HA2 -0.027 3.937 3.960 0.007 0.000 0.208 15 G HA3 -0.027 3.937 3.960 0.007 0.000 0.208 15 G C 0.059 174.930 174.900 -0.049 0.000 1.175 15 G CA 0.125 45.190 45.100 -0.058 0.000 0.812 15 G HN 0.224 nan 8.290 nan 0.000 0.523 16 T N 2.828 117.363 114.554 -0.032 0.000 2.727 16 T HA 0.269 4.623 4.350 0.007 0.000 0.295 16 T C 0.131 174.820 174.700 -0.019 0.000 0.915 16 T CA -0.368 61.721 62.100 -0.018 0.000 1.066 16 T CB 1.156 70.021 68.868 -0.006 0.000 0.891 16 T HN -0.158 nan 8.240 nan 0.000 0.516 17 L N 5.646 126.860 121.223 -0.016 0.000 2.404 17 L HA 0.306 4.650 4.340 0.007 0.000 0.277 17 L C 0.003 176.886 176.870 0.021 0.000 1.184 17 L CA -0.058 54.778 54.840 -0.008 0.000 1.013 17 L CB -0.988 41.063 42.059 -0.012 0.000 1.318 17 L HN 0.371 nan 8.230 nan 0.000 0.435 18 V N 3.067 122.999 119.914 0.029 0.000 2.459 18 V HA 0.272 4.396 4.120 0.007 0.000 0.295 18 V C -0.301 175.848 176.094 0.092 0.000 1.029 18 V CA -0.976 61.359 62.300 0.057 0.000 0.874 18 V CB 1.920 33.761 31.823 0.030 0.000 0.985 18 V HN 0.484 nan 8.190 nan 0.000 0.438 19 Y N 4.020 124.329 120.300 0.016 0.000 2.436 19 Y HA 0.323 4.878 4.550 0.008 0.000 0.343 19 Y C 1.397 177.313 175.900 0.026 0.000 1.008 19 Y CA -0.355 57.761 58.100 0.026 0.000 1.241 19 Y CB 1.262 39.764 38.460 0.071 0.000 1.153 19 Y HN 0.786 nan 8.280 nan 0.000 0.521 20 T N 2.054 116.325 114.554 -0.471 0.000 3.235 20 T HA 0.348 4.702 4.350 0.007 0.000 0.251 20 T C 1.031 175.361 174.700 -0.618 0.000 1.060 20 T CA 0.056 61.920 62.100 -0.393 0.000 0.949 20 T CB -0.416 68.321 68.868 -0.219 0.000 1.020 20 T HN 0.730 nan 8.240 nan 0.000 0.564 21 G N 2.025 109.892 108.800 -1.555 0.000 2.679 21 G HA2 0.403 4.367 3.960 0.007 0.000 0.202 21 G HA3 0.403 4.367 3.960 0.007 0.000 0.202 21 G C 0.641 175.336 174.900 -0.341 0.000 1.566 21 G CA 0.135 44.594 45.100 -1.067 0.000 1.074 21 G HN 0.495 nan 8.290 nan 0.000 0.564 22 K N -1.955 118.432 120.400 -0.021 0.000 2.596 22 K HA 0.083 4.407 4.320 0.007 0.000 0.202 22 K C -1.102 175.381 176.600 -0.195 0.000 1.638 22 K CA -0.239 55.956 56.287 -0.154 0.000 1.022 22 K CB 0.327 32.621 32.500 -0.343 0.000 1.382 22 K HN 0.369 nan 8.250 nan 0.000 0.622 23 Y N 2.334 122.821 120.300 0.312 0.000 2.404 23 Y HA 0.442 4.996 4.550 0.006 0.000 0.344 23 Y C 0.760 176.696 175.900 0.060 0.000 0.970 23 Y CA -0.639 57.562 58.100 0.169 0.000 1.180 23 Y CB 1.392 39.952 38.460 0.166 0.000 1.138 23 Y HN -0.079 nan 8.280 nan 0.000 0.510 24 R N 1.673 122.147 120.500 -0.043 0.000 2.572 24 R HA 0.123 4.467 4.340 0.007 0.000 0.370 24 R C 0.622 176.614 176.300 -0.513 0.000 1.005 24 R CA -0.055 55.676 56.100 -0.616 0.000 1.146 24 R CB 0.689 30.735 30.300 -0.423 0.000 1.390 24 R HN 0.682 nan 8.270 nan 0.000 0.553 25 E N 1.527 121.654 120.200 -0.121 0.000 1.987 25 E HA -0.115 4.239 4.350 0.007 0.000 0.200 25 E C 0.226 176.876 176.600 0.083 0.000 0.990 25 E CA 1.133 57.532 56.400 -0.001 0.000 0.859 25 E CB -0.021 29.724 29.700 0.075 0.000 0.805 25 E HN 0.083 nan 8.360 nan 0.000 0.499 26 D N -0.954 119.542 120.400 0.161 0.000 2.432 26 D HA 0.388 5.032 4.640 0.007 0.000 0.258 26 D C -1.265 175.256 176.300 0.369 0.000 1.146 26 D CA -0.409 53.711 54.000 0.200 0.000 1.015 26 D CB 0.841 41.702 40.800 0.102 0.000 1.107 26 D HN -0.083 nan 8.370 nan 0.000 0.529 27 F N 0.359 120.358 119.950 0.080 0.000 2.615 27 F HA 0.443 4.974 4.527 0.007 0.000 0.312 27 F C -1.412 174.373 175.800 -0.025 0.000 1.119 27 F CA -0.456 57.547 58.000 0.004 0.000 0.979 27 F CB 1.406 40.393 39.000 -0.022 0.000 1.266 27 F HN 0.295 nan 8.300 nan 0.000 0.444 28 E N 5.343 124.956 120.200 -0.979 0.000 2.380 28 E HA 0.508 4.862 4.350 0.007 0.000 0.281 28 E C -1.688 174.419 176.600 -0.821 0.000 0.999 28 E CA -0.643 55.288 56.400 -0.781 0.000 0.800 28 E CB 2.765 32.242 29.700 -0.371 0.000 1.228 28 E HN 0.638 nan 8.360 nan 0.000 0.436 29 I N 1.381 121.577 120.570 -0.624 0.000 2.797 29 I HA 0.438 4.612 4.170 0.007 0.000 0.307 29 I C -0.529 175.335 176.117 -0.421 0.000 1.033 29 I CA -0.505 60.513 61.300 -0.470 0.000 1.071 29 I CB 2.075 39.871 38.000 -0.341 0.000 1.255 29 I HN 0.411 nan 8.210 nan 0.000 0.445 30 E N 3.564 123.467 120.200 -0.495 0.000 2.313 30 E HA 0.420 4.774 4.350 0.007 0.000 0.280 30 E C -1.995 174.153 176.600 -0.754 0.000 0.898 30 E CA -0.401 55.650 56.400 -0.581 0.000 0.803 30 E CB 2.104 31.495 29.700 -0.515 0.000 1.286 30 E HN 0.304 nan 8.360 nan 0.000 0.401 31 V N 4.820 124.159 119.914 -0.959 0.000 2.713 31 V HA 0.564 4.689 4.120 0.007 0.000 0.307 31 V C 0.120 175.772 176.094 -0.736 0.000 1.052 31 V CA -0.454 61.264 62.300 -0.970 0.000 0.967 31 V CB 1.750 32.741 31.823 -1.388 0.000 1.019 31 V HN 0.749 nan 8.190 nan 0.000 0.459 32 M N 4.576 123.872 119.600 -0.505 0.000 2.149 32 M HA 0.369 4.853 4.480 0.007 0.000 0.273 32 M C -0.826 175.486 176.300 0.020 0.000 0.972 32 M CA -0.110 55.093 55.300 -0.161 0.000 0.984 32 M CB 1.658 34.218 32.600 -0.066 0.000 1.699 32 M HN 0.760 nan 8.290 nan 0.000 0.462 33 N N 3.710 122.448 118.700 0.064 0.000 2.362 33 N HA 0.665 5.409 4.740 0.007 0.000 0.298 33 N C -1.994 173.706 175.510 0.317 0.000 1.048 33 N CA -0.160 52.961 53.050 0.119 0.000 0.858 33 N CB 1.972 40.553 38.487 0.157 0.000 1.218 33 N HN 0.647 nan 8.380 nan 0.000 0.488 34 Y N -0.149 120.262 120.300 0.186 0.000 2.609 34 Y HA 0.588 5.142 4.550 0.007 0.000 0.336 34 Y C -1.097 174.894 175.900 0.153 0.000 1.129 34 Y CA -0.962 57.261 58.100 0.205 0.000 1.040 34 Y CB 0.829 39.398 38.460 0.181 0.000 1.310 34 Y HN 0.525 nan 8.280 nan 0.000 0.460 35 S N 1.376 117.261 115.700 0.308 0.000 2.776 35 S HA 0.434 4.908 4.470 0.007 0.000 0.292 35 S C 0.091 174.822 174.600 0.219 0.000 1.187 35 S CA -0.225 58.091 58.200 0.193 0.000 0.834 35 S CB 1.301 64.572 63.200 0.118 0.000 1.199 35 S HN 1.211 nan 8.310 nan 0.000 0.514 36 I N 1.367 122.023 120.570 0.143 0.000 2.286 36 I HA -0.065 4.109 4.170 0.007 0.000 0.248 36 I C 2.086 178.271 176.117 0.114 0.000 1.115 36 I CA 1.839 63.207 61.300 0.113 0.000 1.392 36 I CB -0.520 37.523 38.000 0.072 0.000 1.065 36 I HN 0.793 nan 8.210 nan 0.000 0.418 37 E N 0.426 120.694 120.200 0.112 0.000 2.014 37 E HA -0.073 4.281 4.350 0.007 0.000 0.190 37 E C 0.754 177.437 176.600 0.138 0.000 0.980 37 E CA 1.165 57.627 56.400 0.104 0.000 0.807 37 E CB -0.054 29.696 29.700 0.082 0.000 0.770 37 E HN 0.737 nan 8.360 nan 0.000 0.451 38 E N -0.358 119.939 120.200 0.162 0.000 2.423 38 E HA 0.479 4.833 4.350 0.007 0.000 0.269 38 E C -1.056 175.731 176.600 0.310 0.000 0.948 38 E CA -0.976 55.545 56.400 0.201 0.000 0.802 38 E CB 1.479 31.246 29.700 0.110 0.000 1.339 38 E HN 0.061 nan 8.360 nan 0.000 0.445 39 F N -0.625 119.394 119.950 0.114 0.000 2.591 39 F HA 0.646 5.178 4.527 0.007 0.000 0.309 39 F C -1.330 174.538 175.800 0.113 0.000 1.098 39 F CA -0.949 57.135 58.000 0.140 0.000 0.937 39 F CB 1.686 40.764 39.000 0.131 0.000 1.250 39 F HN 0.634 nan 8.300 nan 0.000 0.447 40 R N 2.594 123.070 120.500 -0.040 0.000 2.778 40 R HA 0.800 5.144 4.340 0.007 0.000 0.277 40 R C -1.721 174.619 176.300 0.066 0.000 0.977 40 R CA -0.803 55.207 56.100 -0.151 0.000 0.950 40 R CB 2.428 32.760 30.300 0.053 0.000 1.165 40 R HN 0.917 nan 8.270 nan 0.000 0.474 41 E N 1.899 122.124 120.200 0.041 0.000 2.335 41 E HA 0.538 4.892 4.350 0.007 0.000 0.280 41 E C -1.366 175.304 176.600 0.116 0.000 0.918 41 E CA -1.012 55.422 56.400 0.057 0.000 0.765 41 E CB 1.712 31.497 29.700 0.141 0.000 1.218 41 E HN 0.596 nan 8.360 nan 0.000 0.425 42 F N -0.598 119.289 119.950 -0.105 0.000 2.713 42 F HA 0.676 5.207 4.527 0.007 0.000 0.311 42 F C -1.555 174.161 175.800 -0.140 0.000 1.141 42 F CA -1.171 56.771 58.000 -0.098 0.000 0.939 42 F CB 1.479 40.443 39.000 -0.060 0.000 1.325 42 F HN 0.323 nan 8.300 nan 0.000 0.453 43 K N 0.742 121.197 120.400 0.092 0.000 2.208 43 K HA 0.759 5.084 4.320 0.007 0.000 0.247 43 K C -0.915 175.777 176.600 0.153 0.000 0.953 43 K CA -0.955 55.317 56.287 -0.025 0.000 0.837 43 K CB 2.179 34.627 32.500 -0.088 0.000 1.131 43 K HN 0.886 nan 8.250 nan 0.000 0.431 44 T N -1.300 113.283 114.554 0.048 0.000 2.787 44 T HA 0.303 4.658 4.350 0.007 0.000 0.297 44 T C -0.275 174.399 174.700 -0.044 0.000 1.221 44 T CA -0.407 61.741 62.100 0.080 0.000 1.006 44 T CB 1.547 70.546 68.868 0.218 0.000 1.328 44 T HN 0.716 nan 8.240 nan 0.000 0.509 45 T N -0.873 113.699 114.554 0.030 0.000 3.111 45 T HA 0.316 4.670 4.350 0.007 0.000 0.284 45 T C -0.271 174.582 174.700 0.255 0.000 0.983 45 T CA -0.096 62.075 62.100 0.119 0.000 0.900 45 T CB -0.078 68.922 68.868 0.220 0.000 1.132 45 T HN 0.521 nan 8.240 nan 0.000 0.531 46 D N 1.199 121.684 120.400 0.141 0.000 2.373 46 D HA 0.333 4.977 4.640 0.007 0.000 0.227 46 D C 1.293 177.659 176.300 0.109 0.000 1.091 46 D CA -0.548 53.522 54.000 0.116 0.000 0.840 46 D CB 1.794 42.633 40.800 0.066 0.000 1.060 46 D HN -0.047 nan 8.370 nan 0.000 0.502 47 V N 4.489 124.468 119.914 0.108 0.000 2.358 47 V HA -0.139 3.985 4.120 0.007 0.000 0.246 47 V C 1.584 177.697 176.094 0.030 0.000 1.047 47 V CA 1.558 63.907 62.300 0.083 0.000 1.035 47 V CB -0.363 31.511 31.823 0.085 0.000 0.658 47 V HN 0.584 nan 8.190 nan 0.000 0.452 48 E N 1.069 121.268 120.200 -0.002 0.000 2.333 48 E HA -0.185 4.169 4.350 0.007 0.000 0.200 48 E C 2.368 178.946 176.600 -0.038 0.000 1.010 48 E CA 1.536 57.901 56.400 -0.057 0.000 0.841 48 E CB -0.535 29.136 29.700 -0.049 0.000 0.757 48 E HN 0.884 nan 8.360 nan 0.000 0.508 49 S N 0.394 116.115 115.700 0.035 0.000 2.428 49 S HA -0.083 4.391 4.470 0.007 0.000 0.230 49 S C 2.140 176.883 174.600 0.238 0.000 1.014 49 S CA 0.992 59.244 58.200 0.088 0.000 0.957 49 S CB -0.325 62.932 63.200 0.096 0.000 0.784 49 S HN 0.218 nan 8.310 nan 0.000 0.499 50 V N -0.326 119.736 119.914 0.247 0.000 2.992 50 V HA 0.273 4.397 4.120 0.007 0.000 0.250 50 V C 2.135 178.430 176.094 0.335 0.000 1.090 50 V CA 0.510 63.047 62.300 0.395 0.000 1.101 50 V CB -0.963 30.966 31.823 0.176 0.000 0.743 50 V HN 0.459 nan 8.190 nan 0.000 0.468 51 L N 0.808 122.047 121.223 0.028 0.000 2.081 51 L HA -0.051 4.293 4.340 0.007 0.000 0.212 51 L C 0.388 177.169 176.870 -0.148 0.000 1.080 51 L CA 1.984 56.649 54.840 -0.291 0.000 0.754 51 L CB -2.405 39.080 42.059 -0.956 0.000 0.893 51 L HN 0.347 nan 8.230 nan 0.000 0.433 52 P HA -0.221 nan 4.420 nan 0.000 0.217 52 P C 1.542 178.825 177.300 -0.028 0.000 1.148 52 P CA 1.617 64.675 63.100 -0.069 0.000 0.828 52 P CB -0.182 31.395 31.700 -0.205 0.000 0.783 53 F N 0.363 120.375 119.950 0.103 0.000 2.307 53 F HA -0.099 4.433 4.527 0.007 0.000 0.301 53 F C 2.699 178.595 175.800 0.160 0.000 1.076 53 F CA 0.964 59.045 58.000 0.135 0.000 1.383 53 F CB -0.895 38.198 39.000 0.155 0.000 1.055 53 F HN -0.137 nan 8.300 nan 0.000 0.526 54 R N 0.491 121.161 120.500 0.284 0.000 2.226 54 R HA -0.190 4.154 4.340 0.007 0.000 0.246 54 R C 0.487 176.843 176.300 0.093 0.000 1.161 54 R CA 1.803 57.957 56.100 0.090 0.000 0.997 54 R CB -0.277 29.778 30.300 -0.408 0.000 0.870 54 R HN 0.209 nan 8.270 nan 0.000 0.465 55 D N -0.362 120.087 120.400 0.083 0.000 2.440 55 D HA 0.095 4.739 4.640 0.007 0.000 0.216 55 D C -0.326 176.009 176.300 0.058 0.000 1.150 55 D CA 0.029 54.056 54.000 0.045 0.000 0.832 55 D CB 0.694 41.496 40.800 0.003 0.000 0.992 55 D HN -0.033 nan 8.370 nan 0.000 0.502 56 S N 0.529 116.293 115.700 0.107 0.000 2.571 56 S HA -0.035 4.439 4.470 0.007 0.000 0.298 56 S C 1.541 176.189 174.600 0.080 0.000 1.280 56 S CA 0.211 58.477 58.200 0.111 0.000 1.052 56 S CB 0.709 64.022 63.200 0.188 0.000 0.799 56 S HN 0.340 nan 8.310 nan 0.000 0.501 57 S N 0.803 116.538 115.700 0.059 0.000 2.575 57 S HA 0.101 4.575 4.470 0.007 0.000 0.215 57 S C 0.627 175.252 174.600 0.041 0.000 0.966 57 S CA 0.050 58.278 58.200 0.047 0.000 0.911 57 S CB -0.186 63.035 63.200 0.036 0.000 0.780 57 S HN 0.804 nan 8.310 nan 0.000 0.514 58 T N -0.115 114.465 114.554 0.044 0.000 2.855 58 T HA 0.608 4.962 4.350 0.007 0.000 0.281 58 T C -3.364 171.302 174.700 -0.056 0.000 1.007 58 T CA -2.625 59.474 62.100 -0.002 0.000 1.009 58 T CB 1.202 70.078 68.868 0.013 0.000 0.983 58 T HN -0.180 nan 8.240 nan 0.000 0.455 59 P HA 0.144 nan 4.420 nan 0.000 0.261 59 P C -0.522 176.585 177.300 -0.320 0.000 1.165 59 P CA 0.370 63.281 63.100 -0.317 0.000 0.759 59 P CB 0.199 31.498 31.700 -0.668 0.000 0.772 60 T N 2.631 117.136 114.554 -0.082 0.000 2.912 60 T HA 0.422 4.776 4.350 0.007 0.000 0.299 60 T C -1.659 173.111 174.700 0.116 0.000 1.052 60 T CA -0.395 61.701 62.100 -0.007 0.000 0.996 60 T CB 1.118 69.994 68.868 0.013 0.000 1.070 60 T HN 0.346 nan 8.240 nan 0.000 0.465 61 W N 4.902 126.128 121.300 -0.124 0.000 2.466 61 W HA 0.622 5.286 4.660 0.007 0.000 0.303 61 W C -1.891 174.473 176.519 -0.258 0.000 0.999 61 W CA -2.179 55.080 57.345 -0.144 0.000 1.437 61 W CB -0.233 29.182 29.460 -0.075 0.000 1.274 61 W HN 0.563 nan 8.180 nan 0.000 0.417 62 I N 6.066 126.579 120.570 -0.095 0.000 2.337 62 I HA 0.080 4.254 4.170 0.007 0.000 0.291 62 I C 0.252 176.172 176.117 -0.328 0.000 1.046 62 I CA -0.086 61.017 61.300 -0.327 0.000 1.324 62 I CB 0.527 38.359 38.000 -0.280 0.000 1.409 62 I HN 0.321 nan 8.210 nan 0.000 0.494 63 N N 8.374 126.777 118.700 -0.495 0.000 2.518 63 N HA 0.420 5.164 4.740 0.007 0.000 0.254 63 N C -1.063 174.218 175.510 -0.383 0.000 0.979 63 N CA -0.398 52.420 53.050 -0.388 0.000 0.930 63 N CB 0.821 39.026 38.487 -0.470 0.000 1.152 63 N HN 0.443 nan 8.380 nan 0.000 0.505 64 I N 2.568 122.904 120.570 -0.389 0.000 2.304 64 I HA 0.236 4.411 4.170 0.007 0.000 0.291 64 I C -0.000 176.006 176.117 -0.185 0.000 1.018 64 I CA -0.239 60.864 61.300 -0.329 0.000 1.260 64 I CB 1.224 39.004 38.000 -0.366 0.000 1.390 64 I HN 0.342 nan 8.210 nan 0.000 0.475 65 T N 4.063 118.501 114.554 -0.193 0.000 2.797 65 T HA 0.597 4.951 4.350 0.007 0.000 0.279 65 T C 0.323 175.019 174.700 -0.007 0.000 0.991 65 T CA -0.585 61.464 62.100 -0.086 0.000 0.979 65 T CB 1.598 70.398 68.868 -0.114 0.000 0.943 65 T HN 0.976 nan 8.240 nan 0.000 0.444 66 G N 2.558 111.397 108.800 0.065 0.000 2.851 66 G HA2 -0.167 3.797 3.960 0.007 0.000 0.272 66 G HA3 -0.167 3.797 3.960 0.007 0.000 0.272 66 G C 0.352 175.192 174.900 -0.101 0.000 1.100 66 G CA -0.110 45.047 45.100 0.095 0.000 1.197 66 G HN 1.002 nan 8.290 nan 0.000 0.561 67 I N -1.424 119.078 120.570 -0.113 0.000 3.646 67 I HA 0.177 4.351 4.170 0.007 0.000 0.301 67 I C 1.902 177.781 176.117 -0.398 0.000 1.276 67 I CA 0.659 61.884 61.300 -0.125 0.000 1.254 67 I CB -0.580 37.466 38.000 0.078 0.000 1.020 67 I HN 0.496 nan 8.210 nan 0.000 0.473 68 H N -0.027 118.674 119.070 -0.615 0.000 2.489 68 H HA 0.107 4.667 4.556 0.007 0.000 0.293 68 H C 0.976 176.172 175.328 -0.221 0.000 1.066 68 H CA 0.478 56.135 56.048 -0.652 0.000 1.305 68 H CB -0.376 29.077 29.762 -0.515 0.000 1.386 68 H HN 0.146 nan 8.280 nan 0.000 0.551 69 R N 2.370 122.473 120.500 -0.661 0.000 4.154 69 R HA 0.003 4.347 4.340 0.007 0.000 0.186 69 R C 0.997 177.171 176.300 -0.209 0.000 1.750 69 R CA 0.706 56.536 56.100 -0.449 0.000 1.431 69 R CB -0.737 29.130 30.300 -0.723 0.000 1.383 69 R HN 0.724 nan 8.270 nan 0.000 0.788 70 T N -1.831 112.662 114.554 -0.102 0.000 2.803 70 T HA -0.206 4.148 4.350 0.007 0.000 0.269 70 T C 1.367 176.047 174.700 -0.032 0.000 1.052 70 T CA 1.638 63.720 62.100 -0.029 0.000 1.136 70 T CB -0.026 68.852 68.868 0.016 0.000 0.864 70 T HN 0.494 nan 8.240 nan 0.000 0.467 71 D N 1.387 121.750 120.400 -0.061 0.000 2.133 71 D HA -0.126 4.518 4.640 0.007 0.000 0.195 71 D C 2.115 178.396 176.300 -0.031 0.000 0.997 71 D CA 1.254 55.225 54.000 -0.050 0.000 0.840 71 D CB -0.660 40.095 40.800 -0.075 0.000 0.947 71 D HN 0.482 nan 8.370 nan 0.000 0.452 72 V N 1.071 120.953 119.914 -0.054 0.000 2.379 72 V HA -0.182 3.942 4.120 0.007 0.000 0.245 72 V C 2.952 179.096 176.094 0.083 0.000 1.044 72 V CA 0.950 63.257 62.300 0.011 0.000 1.036 72 V CB -0.324 31.517 31.823 0.029 0.000 0.664 72 V HN 0.093 nan 8.190 nan 0.000 0.453 73 V N -0.114 119.857 119.914 0.095 0.000 2.407 73 V HA -0.340 3.784 4.120 0.007 0.000 0.248 73 V C 2.459 178.609 176.094 0.093 0.000 1.055 73 V CA 2.408 64.805 62.300 0.162 0.000 1.049 73 V CB -0.598 31.294 31.823 0.115 0.000 0.662 73 V HN 0.635 nan 8.190 nan 0.000 0.455 74 Q N -0.093 119.734 119.800 0.045 0.000 2.084 74 Q HA -0.287 4.057 4.340 0.007 0.000 0.202 74 Q C 2.366 178.407 176.000 0.070 0.000 0.978 74 Q CA 2.094 57.917 55.803 0.033 0.000 0.844 74 Q CB -0.074 28.674 28.738 0.016 0.000 0.898 74 Q HN 0.495 nan 8.270 nan 0.000 0.426 75 R N -0.273 120.274 120.500 0.078 0.000 2.070 75 R HA -0.106 4.238 4.340 0.007 0.000 0.233 75 R C 2.090 178.496 176.300 0.175 0.000 1.137 75 R CA 1.923 58.084 56.100 0.100 0.000 0.945 75 R CB -0.819 29.518 30.300 0.061 0.000 0.845 75 R HN 0.213 nan 8.270 nan 0.000 0.430 76 V N 0.444 120.470 119.914 0.187 0.000 2.332 76 V HA -0.169 3.955 4.120 0.007 0.000 0.248 76 V C 2.308 178.613 176.094 0.352 0.000 1.055 76 V CA 2.088 64.566 62.300 0.296 0.000 1.038 76 V CB -1.345 30.588 31.823 0.183 0.000 0.651 76 V HN 0.659 nan 8.190 nan 0.000 0.450 77 G N -0.187 108.730 108.800 0.196 0.000 2.514 77 G HA2 -0.301 3.663 3.960 0.007 0.000 0.217 77 G HA3 -0.301 3.663 3.960 0.007 0.000 0.217 77 G C 1.449 176.421 174.900 0.120 0.000 1.198 77 G CA 1.193 46.349 45.100 0.094 0.000 0.780 77 G HN 0.580 nan 8.290 nan 0.000 0.565 78 E N -0.532 119.745 120.200 0.129 0.000 2.077 78 E HA -0.099 4.255 4.350 0.007 0.000 0.193 78 E C 2.134 178.830 176.600 0.161 0.000 0.989 78 E CA 0.829 57.297 56.400 0.114 0.000 0.800 78 E CB -0.247 29.515 29.700 0.103 0.000 0.746 78 E HN 0.456 nan 8.360 nan 0.000 0.452 79 F N 0.089 120.093 119.950 0.090 0.000 2.171 79 F HA -0.143 4.388 4.527 0.007 0.000 0.300 79 F C 1.528 177.301 175.800 -0.045 0.000 1.090 79 F CA 1.298 59.312 58.000 0.022 0.000 1.293 79 F CB -0.001 39.014 39.000 0.026 0.000 1.013 79 F HN -0.075 nan 8.300 nan 0.000 0.486 80 F N 0.369 120.392 119.950 0.122 0.000 2.811 80 F HA 0.234 4.765 4.527 0.007 0.000 0.301 80 F C 1.682 177.422 175.800 -0.099 0.000 1.151 80 F CA 0.639 58.638 58.000 -0.002 0.000 1.412 80 F CB -0.383 38.634 39.000 0.028 0.000 1.113 80 F HN 0.070 nan 8.300 nan 0.000 0.579 81 G N 1.759 110.588 108.800 0.048 0.000 2.248 81 G HA2 -0.299 3.665 3.960 0.007 0.000 0.263 81 G HA3 -0.299 3.665 3.960 0.007 0.000 0.263 81 G C -0.182 174.681 174.900 -0.063 0.000 1.082 81 G CA -0.370 44.730 45.100 -0.000 0.000 0.863 81 G HN 0.302 nan 8.290 nan 0.000 0.495 82 I N 0.582 121.061 120.570 -0.151 0.000 2.353 82 I HA 0.290 4.464 4.170 0.007 0.000 0.293 82 I C 0.978 177.016 176.117 -0.133 0.000 0.992 82 I CA -1.267 59.817 61.300 -0.360 0.000 1.268 82 I CB 0.973 38.668 38.000 -0.507 0.000 1.387 82 I HN 0.290 nan 8.210 nan 0.000 0.478 83 H N 9.186 128.140 119.070 -0.193 0.000 3.094 83 H HA 0.027 4.587 4.556 0.007 0.000 0.320 83 H C -1.856 173.381 175.328 -0.151 0.000 1.000 83 H CA -1.544 54.428 56.048 -0.128 0.000 1.413 83 H CB 0.825 30.523 29.762 -0.106 0.000 1.405 83 H HN 0.313 nan 8.280 nan 0.000 0.586 84 P HA -0.183 nan 4.420 nan 0.000 0.217 84 P C 1.740 178.784 177.300 -0.427 0.000 1.148 84 P CA 1.168 64.080 63.100 -0.313 0.000 0.828 84 P CB 0.189 31.771 31.700 -0.197 0.000 0.783 85 L N -1.497 119.269 121.223 -0.762 0.000 2.131 85 L HA -0.140 4.204 4.340 0.007 0.000 0.210 85 L C 2.275 178.991 176.870 -0.255 0.000 1.092 85 L CA 1.221 55.810 54.840 -0.419 0.000 0.759 85 L CB -0.690 41.166 42.059 -0.339 0.000 0.903 85 L HN -0.093 nan 8.230 nan 0.000 0.435 86 V N -0.127 119.581 119.914 -0.344 0.000 2.283 86 V HA -0.258 3.866 4.120 0.007 0.000 0.243 86 V C 2.354 178.143 176.094 -0.508 0.000 1.039 86 V CA 1.381 63.379 62.300 -0.504 0.000 1.016 86 V CB -0.345 31.029 31.823 -0.748 0.000 0.650 86 V HN 0.321 nan 8.190 nan 0.000 0.449 87 L N 0.035 121.010 121.223 -0.414 0.000 2.043 87 L HA -0.267 4.077 4.340 0.007 0.000 0.212 87 L C 2.615 179.354 176.870 -0.218 0.000 1.075 87 L CA 2.182 56.825 54.840 -0.328 0.000 0.752 87 L CB -0.663 41.259 42.059 -0.228 0.000 0.891 87 L HN 0.461 nan 8.230 nan 0.000 0.432 88 E N 0.314 120.410 120.200 -0.173 0.000 2.077 88 E HA -0.252 4.102 4.350 0.007 0.000 0.193 88 E C 1.672 178.234 176.600 -0.063 0.000 0.989 88 E CA 1.574 57.915 56.400 -0.099 0.000 0.800 88 E CB 0.094 29.744 29.700 -0.084 0.000 0.746 88 E HN 0.444 nan 8.360 nan 0.000 0.452 89 D N 0.525 120.897 120.400 -0.047 0.000 2.149 89 D HA -0.170 4.474 4.640 0.007 0.000 0.198 89 D C 1.992 178.344 176.300 0.086 0.000 0.990 89 D CA 0.919 54.962 54.000 0.071 0.000 0.839 89 D CB -0.250 40.702 40.800 0.254 0.000 0.948 89 D HN 0.337 nan 8.370 nan 0.000 0.460 90 I N 0.267 120.825 120.570 -0.020 0.000 2.163 90 I HA -0.259 3.915 4.170 0.007 0.000 0.243 90 I C 2.113 178.218 176.117 -0.018 0.000 1.085 90 I CA 1.011 62.262 61.300 -0.081 0.000 1.347 90 I CB -0.231 37.509 38.000 -0.433 0.000 1.044 90 I HN -0.002 nan 8.210 nan 0.000 0.408 91 L N -0.219 120.995 121.223 -0.014 0.000 2.446 91 L HA 0.030 4.374 4.340 0.007 0.000 0.219 91 L C 0.960 177.852 176.870 0.037 0.000 1.116 91 L CA 0.125 55.015 54.840 0.084 0.000 0.844 91 L CB -0.451 41.659 42.059 0.084 0.000 0.970 91 L HN 0.241 nan 8.230 nan 0.000 0.457 92 N N 0.710 119.387 118.700 -0.038 0.000 2.426 92 N HA 0.133 4.877 4.740 0.007 0.000 0.257 92 N C 0.179 175.574 175.510 -0.191 0.000 1.002 92 N CA -0.073 52.895 53.050 -0.136 0.000 0.942 92 N CB 2.005 40.447 38.487 -0.075 0.000 1.112 92 N HN -0.042 nan 8.380 nan 0.000 0.499 93 V N 1.036 120.689 119.914 -0.435 0.000 3.176 93 V HA 0.403 4.527 4.120 0.007 0.000 0.332 93 V C -0.435 175.481 176.094 -0.297 0.000 1.414 93 V CA -0.286 61.833 62.300 -0.302 0.000 1.133 93 V CB -0.574 31.167 31.823 -0.137 0.000 1.088 93 V HN 0.525 nan 8.190 nan 0.000 0.473 94 H N 1.954 121.026 119.070 0.003 0.000 2.595 94 H HA 0.790 5.350 4.556 0.007 0.000 0.313 94 H C -0.650 174.691 175.328 0.022 0.000 1.023 94 H CA -0.156 55.898 56.048 0.011 0.000 1.218 94 H CB 1.229 30.991 29.762 0.000 0.000 1.403 94 H HN 0.544 nan 8.280 nan 0.000 0.477 95 Q N 2.214 122.081 119.800 0.112 0.000 2.913 95 Q HA 0.053 4.397 4.340 0.007 0.000 0.213 95 Q C -0.807 175.230 176.000 0.061 0.000 0.981 95 Q CA -0.682 55.163 55.803 0.070 0.000 1.133 95 Q CB 2.360 31.121 28.738 0.039 0.000 1.839 95 Q HN 0.661 nan 8.270 nan 0.000 0.540 96 R N 3.454 123.990 120.500 0.060 0.000 2.481 96 R HA 0.014 4.358 4.340 0.007 0.000 0.291 96 R C -2.293 174.023 176.300 0.027 0.000 0.934 96 R CA 0.108 56.240 56.100 0.054 0.000 1.116 96 R CB 0.215 30.545 30.300 0.050 0.000 0.895 96 R HN 0.229 nan 8.270 nan 0.000 0.410 97 P HA 0.011 nan 4.420 nan 0.000 0.267 97 P C -1.179 176.094 177.300 -0.044 0.000 1.201 97 P CA 0.342 63.435 63.100 -0.012 0.000 0.775 97 P CB 0.540 32.253 31.700 0.021 0.000 0.854 98 K N -1.010 119.320 120.400 -0.116 0.000 2.735 98 K HA 0.646 4.970 4.320 0.007 0.000 0.295 98 K C -1.943 174.513 176.600 -0.239 0.000 1.052 98 K CA -0.998 55.208 56.287 -0.135 0.000 0.853 98 K CB 0.720 33.160 32.500 -0.100 0.000 1.535 98 K HN 0.046 nan 8.250 nan 0.000 0.383 99 V N 0.295 120.066 119.914 -0.239 0.000 2.709 99 V HA 0.528 4.652 4.120 0.007 0.000 0.308 99 V C -1.128 174.750 176.094 -0.361 0.000 1.062 99 V CA -0.693 61.383 62.300 -0.375 0.000 0.901 99 V CB 1.599 33.132 31.823 -0.484 0.000 1.003 99 V HN 0.807 nan 8.190 nan 0.000 0.425 100 E N 2.762 122.761 120.200 -0.335 0.000 2.292 100 E HA 0.591 4.945 4.350 0.007 0.000 0.272 100 E C -1.929 174.453 176.600 -0.365 0.000 0.881 100 E CA -0.558 55.679 56.400 -0.271 0.000 0.754 100 E CB 2.781 32.490 29.700 0.015 0.000 1.201 100 E HN 0.542 nan 8.360 nan 0.000 0.425 101 F N 2.398 122.171 119.950 -0.295 0.000 2.411 101 F HA 0.469 5.000 4.527 0.007 0.000 0.352 101 F C -0.333 175.193 175.800 -0.458 0.000 1.123 101 F CA -0.511 57.359 58.000 -0.215 0.000 1.044 101 F CB 0.646 39.548 39.000 -0.163 0.000 1.135 101 F HN 0.348 nan 8.300 nan 0.000 0.461 102 F N 1.001 120.875 119.950 -0.127 0.000 2.557 102 F HA 0.376 4.907 4.527 0.007 0.000 0.336 102 F C 1.536 177.199 175.800 -0.229 0.000 1.058 102 F CA -0.864 56.953 58.000 -0.304 0.000 0.988 102 F CB 0.694 39.197 39.000 -0.829 0.000 1.275 102 F HN 0.349 nan 8.300 nan 0.000 0.488 103 E N 0.827 121.045 120.200 0.029 0.000 2.110 103 E HA -0.294 4.060 4.350 0.007 0.000 0.225 103 E C 0.630 177.267 176.600 0.061 0.000 1.063 103 E CA 2.276 58.696 56.400 0.035 0.000 0.906 103 E CB -0.477 29.256 29.700 0.054 0.000 0.795 103 E HN 0.578 nan 8.360 nan 0.000 0.479 104 N N -1.162 117.599 118.700 0.101 0.000 2.282 104 N HA 0.147 4.891 4.740 0.007 0.000 0.240 104 N C -0.905 174.827 175.510 0.369 0.000 1.182 104 N CA -0.118 53.059 53.050 0.211 0.000 0.874 104 N CB 0.647 39.280 38.487 0.243 0.000 1.126 104 N HN 0.204 nan 8.380 nan 0.000 0.516 105 Y N -3.884 116.550 120.300 0.224 0.000 2.620 105 Y HA 0.572 5.126 4.550 0.007 0.000 0.331 105 Y C -1.493 174.603 175.900 0.328 0.000 1.173 105 Y CA -1.552 56.686 58.100 0.230 0.000 1.076 105 Y CB 0.522 39.078 38.460 0.159 0.000 1.336 105 Y HN -0.316 nan 8.280 nan 0.000 0.459 106 V N 3.808 123.968 119.914 0.410 0.000 2.439 106 V HA 0.421 4.545 4.120 0.007 0.000 0.282 106 V C -0.767 175.578 176.094 0.419 0.000 1.039 106 V CA -0.417 62.065 62.300 0.304 0.000 0.913 106 V CB 1.185 33.122 31.823 0.190 0.000 0.983 106 V HN 0.678 nan 8.190 nan 0.000 0.460 107 F N 6.330 126.384 119.950 0.173 0.000 2.495 107 F HA 0.805 5.337 4.527 0.008 0.000 0.327 107 F C -0.611 175.202 175.800 0.022 0.000 1.103 107 F CA -1.551 56.551 58.000 0.170 0.000 0.949 107 F CB 1.240 40.426 39.000 0.309 0.000 1.142 107 F HN 0.329 nan 8.300 nan 0.000 0.457 108 I N 5.890 126.164 120.570 -0.493 0.000 2.656 108 I HA 0.482 4.656 4.170 0.007 0.000 0.292 108 I C -1.429 174.346 176.117 -0.571 0.000 1.144 108 I CA -1.104 59.898 61.300 -0.497 0.000 1.038 108 I CB 2.336 40.231 38.000 -0.176 0.000 1.244 108 I HN 0.276 nan 8.210 nan 0.000 0.420 109 V N 6.538 126.176 119.914 -0.460 0.000 2.531 109 V HA 0.577 4.701 4.120 0.007 0.000 0.301 109 V C -0.315 175.713 176.094 -0.110 0.000 1.034 109 V CA -0.455 61.682 62.300 -0.272 0.000 0.865 109 V CB 1.961 33.627 31.823 -0.262 0.000 0.995 109 V HN 0.475 nan 8.190 nan 0.000 0.424 110 L N 4.050 125.260 121.223 -0.022 0.000 2.350 110 L HA 0.735 5.079 4.340 0.007 0.000 0.260 110 L C -0.504 176.390 176.870 0.041 0.000 1.015 110 L CA -1.028 53.835 54.840 0.038 0.000 0.821 110 L CB 2.504 44.615 42.059 0.087 0.000 1.370 110 L HN 0.418 nan 8.230 nan 0.000 0.416 111 K N 1.837 122.268 120.400 0.052 0.000 2.166 111 K HA 0.663 4.987 4.320 0.007 0.000 0.245 111 K C -1.060 175.472 176.600 -0.112 0.000 0.967 111 K CA -0.541 55.687 56.287 -0.100 0.000 0.863 111 K CB 2.355 34.690 32.500 -0.276 0.000 1.107 111 K HN 0.564 nan 8.250 nan 0.000 0.436 112 M N 2.270 121.681 119.600 -0.315 0.000 2.124 112 M HA 0.361 4.845 4.480 0.007 0.000 0.280 112 M C -1.698 174.385 176.300 -0.362 0.000 0.954 112 M CA -0.519 54.615 55.300 -0.276 0.000 0.958 112 M CB 0.776 33.281 32.600 -0.160 0.000 1.611 112 M HN 0.408 nan 8.290 nan 0.000 0.449 113 F N 1.331 121.138 119.950 -0.239 0.000 2.408 113 F HA 0.659 5.190 4.527 0.008 0.000 0.325 113 F C 0.510 176.251 175.800 -0.099 0.000 1.082 113 F CA -0.224 57.697 58.000 -0.132 0.000 1.032 113 F CB 2.094 41.011 39.000 -0.140 0.000 1.259 113 F HN 0.336 nan 8.300 nan 0.000 0.503 114 T N 1.296 115.985 114.554 0.224 0.000 2.879 114 T HA 0.254 4.608 4.350 0.007 0.000 0.290 114 T C -1.918 172.916 174.700 0.223 0.000 0.993 114 T CA -0.454 61.732 62.100 0.144 0.000 0.975 114 T CB 0.576 69.489 68.868 0.075 0.000 0.981 114 T HN 0.345 nan 8.240 nan 0.000 0.439 115 Y N 3.146 123.469 120.300 0.038 0.000 2.334 115 Y HA 0.433 4.987 4.550 0.008 0.000 0.336 115 Y C -0.252 175.657 175.900 0.013 0.000 0.960 115 Y CA -1.593 56.522 58.100 0.025 0.000 1.164 115 Y CB 0.895 39.357 38.460 0.003 0.000 1.155 115 Y HN 0.522 nan 8.280 nan 0.000 0.478 116 D N 5.556 125.726 120.400 -0.382 0.000 2.336 116 D HA 0.124 4.768 4.640 0.007 0.000 0.249 116 D C -0.238 175.639 176.300 -0.705 0.000 1.213 116 D CA 0.025 53.789 54.000 -0.393 0.000 0.870 116 D CB 0.545 41.186 40.800 -0.264 0.000 1.076 116 D HN 0.552 nan 8.370 nan 0.000 0.483 117 K N 2.657 122.819 120.400 -0.397 0.000 2.234 117 K HA -0.019 4.305 4.320 0.007 0.000 0.251 117 K C 1.588 178.011 176.600 -0.296 0.000 1.011 117 K CA 0.721 56.858 56.287 -0.249 0.000 0.889 117 K CB 0.367 32.845 32.500 -0.036 0.000 1.011 117 K HN 0.764 nan 8.250 nan 0.000 0.505 118 N N -0.700 117.853 118.700 -0.245 0.000 2.309 118 N HA -0.323 4.422 4.740 0.007 0.000 0.227 118 N C 0.005 175.026 175.510 -0.814 0.000 0.815 118 N CA 1.669 54.463 53.050 -0.425 0.000 2.729 118 N CB -0.988 37.399 38.487 -0.168 0.000 0.821 118 N HN 0.329 nan 8.380 nan 0.000 0.479 119 L N 3.384 124.269 121.223 -0.563 0.000 2.407 119 L HA 0.364 4.708 4.340 0.007 0.000 0.261 119 L C -0.627 175.974 176.870 -0.449 0.000 1.108 119 L CA -0.933 53.629 54.840 -0.463 0.000 0.995 119 L CB -0.575 41.338 42.059 -0.244 0.000 1.349 119 L HN 0.139 nan 8.230 nan 0.000 0.423 120 H N 2.351 121.339 119.070 -0.136 0.000 3.432 120 H HA 0.429 4.990 4.556 0.008 0.000 0.252 120 H C -0.148 175.135 175.328 -0.074 0.000 1.397 120 H CA 0.207 56.165 56.048 -0.149 0.000 1.549 120 H CB -0.320 29.462 29.762 0.034 0.000 1.699 120 H HN 0.648 nan 8.280 nan 0.000 0.523 121 E N 2.971 123.082 120.200 -0.149 0.000 2.335 121 E HA 0.375 4.729 4.350 0.007 0.000 0.280 121 E C -1.834 174.782 176.600 0.028 0.000 0.918 121 E CA -1.166 55.234 56.400 -0.000 0.000 0.765 121 E CB 1.166 30.844 29.700 -0.036 0.000 1.218 121 E HN 0.465 nan 8.360 nan 0.000 0.425 122 L N 1.907 123.243 121.223 0.188 0.000 2.376 122 L HA 0.715 5.060 4.340 0.007 0.000 0.275 122 L C -0.927 176.090 176.870 0.245 0.000 0.987 122 L CA -0.505 54.494 54.840 0.264 0.000 0.828 122 L CB 1.588 43.871 42.059 0.373 0.000 1.249 122 L HN 0.519 nan 8.230 nan 0.000 0.409 123 E N 2.996 123.335 120.200 0.231 0.000 2.227 123 E HA 0.608 4.962 4.350 0.007 0.000 0.268 123 E C -0.791 175.940 176.600 0.219 0.000 0.990 123 E CA -0.701 55.828 56.400 0.216 0.000 0.856 123 E CB 2.007 31.816 29.700 0.181 0.000 1.159 123 E HN 0.775 nan 8.360 nan 0.000 0.401 124 S N -0.176 115.580 115.700 0.093 0.000 2.632 124 S HA 0.550 5.024 4.470 0.007 0.000 0.289 124 S C -0.664 173.885 174.600 -0.084 0.000 1.115 124 S CA -0.914 57.178 58.200 -0.179 0.000 0.889 124 S CB 2.552 65.410 63.200 -0.571 0.000 1.116 124 S HN 0.551 nan 8.310 nan 0.000 0.486 125 E N 0.149 120.247 120.200 -0.169 0.000 2.293 125 E HA 0.317 4.671 4.350 0.007 0.000 0.270 125 E C -1.274 175.281 176.600 -0.076 0.000 0.879 125 E CA -0.546 55.802 56.400 -0.086 0.000 0.756 125 E CB 1.990 31.608 29.700 -0.136 0.000 1.208 125 E HN 0.721 nan 8.360 nan 0.000 0.428 126 Q N 2.565 122.370 119.800 0.009 0.000 2.259 126 Q HA 0.452 4.796 4.340 0.007 0.000 0.249 126 Q C -1.424 174.621 176.000 0.076 0.000 0.914 126 Q CA -0.619 55.199 55.803 0.025 0.000 0.904 126 Q CB 1.408 30.172 28.738 0.044 0.000 1.213 126 Q HN 0.323 nan 8.270 nan 0.000 0.428 127 V N 2.588 122.555 119.914 0.088 0.000 2.588 127 V HA 0.477 4.602 4.120 0.007 0.000 0.304 127 V C -0.743 175.430 176.094 0.132 0.000 1.042 127 V CA -0.769 61.621 62.300 0.149 0.000 0.877 127 V CB 2.013 33.962 31.823 0.211 0.000 0.996 127 V HN 0.828 nan 8.190 nan 0.000 0.425 128 S N 4.793 120.612 115.700 0.199 0.000 2.568 128 S HA 0.887 5.361 4.470 0.007 0.000 0.302 128 S C -0.734 174.040 174.600 0.290 0.000 1.082 128 S CA -0.644 57.677 58.200 0.202 0.000 1.009 128 S CB 1.635 64.970 63.200 0.225 0.000 1.069 128 S HN 0.537 nan 8.310 nan 0.000 0.500 129 L N 2.014 123.375 121.223 0.229 0.000 2.409 129 L HA 0.668 5.012 4.340 0.007 0.000 0.262 129 L C -1.327 175.731 176.870 0.313 0.000 0.992 129 L CA -0.656 54.320 54.840 0.225 0.000 0.817 129 L CB 1.759 43.861 42.059 0.072 0.000 1.350 129 L HN 0.528 nan 8.230 nan 0.000 0.411 130 I N 2.915 123.650 120.570 0.275 0.000 2.500 130 I HA 0.303 4.477 4.170 0.007 0.000 0.286 130 I C -1.033 175.192 176.117 0.180 0.000 1.063 130 I CA -0.424 61.035 61.300 0.266 0.000 1.062 130 I CB 2.233 40.326 38.000 0.155 0.000 1.223 130 I HN 0.321 nan 8.210 nan 0.000 0.435 131 L N 6.535 127.891 121.223 0.221 0.000 2.312 131 L HA 0.787 5.132 4.340 0.007 0.000 0.281 131 L C -0.207 176.817 176.870 0.257 0.000 1.070 131 L CA 0.561 55.520 54.840 0.199 0.000 0.805 131 L CB 1.549 43.725 42.059 0.196 0.000 1.174 131 L HN 0.672 nan 8.230 nan 0.000 0.434 132 T N 3.703 118.394 114.554 0.228 0.000 3.709 132 T HA 0.341 4.695 4.350 0.007 0.000 0.378 132 T C -0.053 174.792 174.700 0.242 0.000 1.352 132 T CA 0.107 62.369 62.100 0.269 0.000 1.144 132 T CB 0.310 69.346 68.868 0.280 0.000 1.289 132 T HN 0.904 nan 8.240 nan 0.000 0.476 133 K N 2.695 123.221 120.400 0.211 0.000 1.902 133 K HA -0.226 4.098 4.320 0.007 0.000 0.144 133 K C -0.036 176.656 176.600 0.153 0.000 0.912 133 K CA 2.152 58.541 56.287 0.169 0.000 0.315 133 K CB -1.020 31.584 32.500 0.173 0.000 0.723 133 K HN 0.658 nan 8.250 nan 0.000 0.785 134 N N 0.147 118.941 118.700 0.156 0.000 2.401 134 N HA 0.235 4.979 4.740 0.007 0.000 0.264 134 N C -1.200 174.389 175.510 0.132 0.000 1.238 134 N CA 0.040 53.163 53.050 0.122 0.000 0.889 134 N CB 0.320 38.861 38.487 0.091 0.000 1.196 134 N HN 0.209 nan 8.380 nan 0.000 0.511 135 C N 0.401 119.801 119.300 0.166 0.000 2.507 135 C HA 0.562 5.026 4.460 0.007 0.000 0.319 135 C C 0.242 175.290 174.990 0.096 0.000 1.208 135 C CA -0.692 58.415 59.018 0.148 0.000 1.619 135 C CB 2.053 29.928 27.740 0.226 0.000 2.230 135 C HN 0.039 nan 8.230 nan 0.000 0.492 136 V N 4.768 124.723 119.914 0.069 0.000 2.326 136 V HA 0.349 4.473 4.120 0.007 0.000 0.281 136 V C -0.240 175.865 176.094 0.018 0.000 1.015 136 V CA -0.205 62.111 62.300 0.027 0.000 0.823 136 V CB 1.007 32.793 31.823 -0.061 0.000 1.009 136 V HN 0.672 nan 8.190 nan 0.000 0.436 137 L N 5.734 126.926 121.223 -0.052 0.000 2.290 137 L HA 0.577 4.921 4.340 0.007 0.000 0.284 137 L C -0.051 176.769 176.870 -0.084 0.000 1.078 137 L CA 0.213 54.945 54.840 -0.180 0.000 0.815 137 L CB 1.053 42.968 42.059 -0.240 0.000 1.162 137 L HN 0.646 nan 8.230 nan 0.000 0.435 138 M N 3.909 123.382 119.600 -0.211 0.000 2.456 138 M HA 0.596 5.080 4.480 0.007 0.000 0.324 138 M C -1.695 174.450 176.300 -0.259 0.000 1.124 138 M CA -0.081 55.181 55.300 -0.064 0.000 0.959 138 M CB 1.545 34.167 32.600 0.037 0.000 1.692 138 M HN 0.294 nan 8.290 nan 0.000 0.444 139 F N 2.495 122.461 119.950 0.027 0.000 2.529 139 F HA 0.560 5.092 4.527 0.007 0.000 0.320 139 F C -0.258 175.574 175.800 0.054 0.000 1.118 139 F CA -0.617 57.401 58.000 0.030 0.000 0.915 139 F CB 2.112 41.138 39.000 0.042 0.000 1.161 139 F HN 0.513 nan 8.300 nan 0.000 0.445 140 Q N 1.490 121.408 119.800 0.196 0.000 2.456 140 Q HA 0.302 4.646 4.340 0.007 0.000 0.283 140 Q C 0.111 176.183 176.000 0.120 0.000 1.084 140 Q CA -0.805 55.084 55.803 0.143 0.000 0.801 140 Q CB 3.029 31.826 28.738 0.099 0.000 1.434 140 Q HN 0.707 nan 8.270 nan 0.000 0.419 141 E N 0.579 120.840 120.200 0.102 0.000 2.122 141 E HA -0.053 4.301 4.350 0.007 0.000 0.190 141 E C -0.376 176.258 176.600 0.058 0.000 0.977 141 E CA 0.894 57.371 56.400 0.128 0.000 0.820 141 E CB 0.412 30.237 29.700 0.208 0.000 0.770 141 E HN 0.356 nan 8.360 nan 0.000 0.462 142 K N -0.090 120.274 120.400 -0.060 0.000 2.546 142 K HA 0.300 4.625 4.320 0.007 0.000 0.264 142 K C -0.657 175.904 176.600 -0.065 0.000 0.937 142 K CA -0.795 55.446 56.287 -0.077 0.000 0.833 142 K CB 1.430 33.776 32.500 -0.258 0.000 1.378 142 K HN -0.232 nan 8.250 nan 0.000 0.432 143 I N 1.879 122.431 120.570 -0.030 0.000 2.948 143 I HA 0.084 4.258 4.170 0.007 0.000 0.303 143 I C 0.660 176.752 176.117 -0.042 0.000 1.224 143 I CA 2.262 63.543 61.300 -0.031 0.000 1.442 143 I CB -0.141 37.846 38.000 -0.021 0.000 1.328 143 I HN 0.953 nan 8.210 nan 0.000 0.578 144 G N 5.815 114.597 108.800 -0.030 0.000 3.380 144 G HA2 0.070 4.035 3.960 0.007 0.000 0.685 144 G HA3 0.070 4.035 3.960 0.007 0.000 0.685 144 G C -0.934 173.940 174.900 -0.044 0.000 1.136 144 G CA -0.216 44.862 45.100 -0.038 0.000 1.011 144 G HN 0.966 nan 8.290 nan 0.000 0.471 145 D N -1.025 119.353 120.400 -0.038 0.000 2.744 145 D HA 0.659 5.303 4.640 0.007 0.000 0.304 145 D C 0.990 177.169 176.300 -0.201 0.000 1.179 145 D CA 0.138 54.084 54.000 -0.089 0.000 1.024 145 D CB 0.950 41.811 40.800 0.102 0.000 1.453 145 D HN 1.220 nan 8.370 nan 0.000 0.529 146 V N -2.600 117.018 119.914 -0.493 0.000 3.578 146 V HA 0.356 4.480 4.120 0.007 0.000 0.290 146 V C 0.475 176.310 176.094 -0.431 0.000 1.376 146 V CA -0.023 62.005 62.300 -0.454 0.000 1.083 146 V CB -1.100 30.423 31.823 -0.500 0.000 0.911 146 V HN 0.398 nan 8.190 nan 0.000 0.433 147 F N 0.712 120.687 119.950 0.042 0.000 2.811 147 F HA 0.274 4.805 4.527 0.007 0.000 0.301 147 F C 1.823 177.685 175.800 0.104 0.000 1.151 147 F CA -0.033 58.013 58.000 0.077 0.000 1.412 147 F CB -0.646 38.469 39.000 0.192 0.000 1.113 147 F HN 0.154 nan 8.300 nan 0.000 0.579 148 D N 1.697 122.181 120.400 0.140 0.000 2.104 148 D HA -0.147 4.497 4.640 0.007 0.000 0.194 148 D C -0.266 176.081 176.300 0.078 0.000 0.994 148 D CA 1.558 55.616 54.000 0.098 0.000 0.830 148 D CB -1.466 39.358 40.800 0.040 0.000 0.959 148 D HN 0.145 nan 8.370 nan 0.000 0.452 149 P HA -0.096 nan 4.420 nan 0.000 0.218 149 P C 1.686 179.009 177.300 0.038 0.000 1.146 149 P CA 0.738 63.861 63.100 0.039 0.000 0.813 149 P CB 0.095 31.807 31.700 0.020 0.000 0.778 150 V N 0.225 120.184 119.914 0.076 0.000 2.488 150 V HA -0.130 3.994 4.120 0.007 0.000 0.246 150 V C 2.747 178.887 176.094 0.076 0.000 1.046 150 V CA 1.391 63.718 62.300 0.045 0.000 1.053 150 V CB -0.929 30.887 31.823 -0.013 0.000 0.679 150 V HN 0.059 nan 8.190 nan 0.000 0.458 151 R N 0.442 121.040 120.500 0.163 0.000 2.082 151 R HA -0.168 4.177 4.340 0.007 0.000 0.234 151 R C 2.302 178.508 176.300 -0.158 0.000 1.136 151 R CA 1.760 57.885 56.100 0.041 0.000 0.935 151 R CB -0.549 29.748 30.300 -0.004 0.000 0.842 151 R HN 0.557 nan 8.270 nan 0.000 0.430 152 E N 0.954 121.079 120.200 -0.126 0.000 2.114 152 E HA -0.236 4.119 4.350 0.007 0.000 0.199 152 E C 1.972 178.464 176.600 -0.180 0.000 1.008 152 E CA 1.279 57.570 56.400 -0.182 0.000 0.810 152 E CB -0.359 29.366 29.700 0.043 0.000 0.739 152 E HN 0.399 nan 8.360 nan 0.000 0.456 153 R N 0.160 120.595 120.500 -0.108 0.000 2.148 153 R HA 0.001 4.345 4.340 0.007 0.000 0.227 153 R C 2.487 178.652 176.300 -0.225 0.000 1.103 153 R CA 0.759 56.795 56.100 -0.106 0.000 0.983 153 R CB -0.228 30.036 30.300 -0.059 0.000 0.874 153 R HN 0.251 nan 8.270 nan 0.000 0.451 154 I N -0.234 120.129 120.570 -0.345 0.000 2.296 154 I HA -0.171 4.003 4.170 0.007 0.000 0.242 154 I C 2.687 178.336 176.117 -0.780 0.000 1.087 154 I CA 0.747 61.714 61.300 -0.555 0.000 1.393 154 I CB -0.253 37.404 38.000 -0.572 0.000 1.093 154 I HN 0.026 nan 8.210 nan 0.000 0.421 155 R N 0.571 120.533 120.500 -0.897 0.000 2.097 155 R HA -0.209 4.135 4.340 0.007 0.000 0.236 155 R C 1.368 177.265 176.300 -0.671 0.000 1.135 155 R CA 2.006 57.404 56.100 -1.169 0.000 0.934 155 R CB -0.183 29.464 30.300 -1.089 0.000 0.846 155 R HN 0.268 nan 8.270 nan 0.000 0.431 156 Y N 0.382 120.544 120.300 -0.230 0.000 2.583 156 Y HA 0.195 4.749 4.550 0.007 0.000 0.294 156 Y C 0.225 176.069 175.900 -0.093 0.000 1.170 156 Y CA -0.688 57.350 58.100 -0.104 0.000 1.265 156 Y CB -0.646 37.779 38.460 -0.059 0.000 1.119 156 Y HN 0.207 nan 8.280 nan 0.000 0.522 157 N N 1.435 120.106 118.700 -0.050 0.000 2.708 157 N HA -0.256 4.488 4.740 0.007 0.000 0.251 157 N C -0.285 175.222 175.510 -0.005 0.000 1.017 157 N CA 0.410 53.436 53.050 -0.041 0.000 0.742 157 N CB -0.464 38.033 38.487 0.016 0.000 0.943 157 N HN 0.387 nan 8.380 nan 0.000 0.539 158 R N -0.331 120.165 120.500 -0.006 0.000 2.541 158 R HA 0.574 4.918 4.340 0.007 0.000 0.263 158 R C 1.677 177.979 176.300 0.003 0.000 1.112 158 R CA -0.170 55.939 56.100 0.016 0.000 1.170 158 R CB -0.050 30.271 30.300 0.036 0.000 1.167 158 R HN 0.288 nan 8.270 nan 0.000 0.582 159 G N 1.011 109.825 108.800 0.023 0.000 2.594 159 G HA2 -0.339 3.625 3.960 0.007 0.000 0.297 159 G HA3 -0.339 3.625 3.960 0.007 0.000 0.297 159 G C 0.566 175.466 174.900 0.000 0.000 1.273 159 G CA 0.691 45.811 45.100 0.033 0.000 0.974 159 G HN 0.780 nan 8.290 nan 0.000 0.552 160 I N -2.256 118.299 120.570 -0.026 0.000 4.147 160 I HA 0.528 4.703 4.170 0.007 0.000 0.329 160 I C 1.955 177.937 176.117 -0.224 0.000 1.424 160 I CA 0.187 61.411 61.300 -0.127 0.000 1.127 160 I CB 0.202 38.092 38.000 -0.184 0.000 1.128 160 I HN 0.505 nan 8.210 nan 0.000 0.417 161 I N 1.724 122.231 120.570 -0.106 0.000 2.335 161 I HA -0.202 3.972 4.170 0.007 0.000 0.251 161 I C 2.499 178.599 176.117 -0.028 0.000 1.129 161 I CA 1.423 62.700 61.300 -0.037 0.000 1.402 161 I CB -0.030 37.992 38.000 0.036 0.000 1.069 161 I HN 0.245 nan 8.210 nan 0.000 0.424 162 R N 0.729 121.197 120.500 -0.054 0.000 2.148 162 R HA -0.100 4.244 4.340 0.007 0.000 0.223 162 R C 2.045 178.409 176.300 0.107 0.000 1.088 162 R CA 0.931 57.076 56.100 0.074 0.000 0.985 162 R CB -0.304 30.011 30.300 0.024 0.000 0.880 162 R HN 0.399 nan 8.270 nan 0.000 0.451 163 K N 0.135 120.532 120.400 -0.005 0.000 2.228 163 K HA 0.004 4.328 4.320 0.007 0.000 0.202 163 K C 0.595 177.167 176.600 -0.046 0.000 1.051 163 K CA 0.828 57.101 56.287 -0.024 0.000 0.960 163 K CB 0.249 32.710 32.500 -0.066 0.000 0.743 163 K HN -0.095 nan 8.250 nan 0.000 0.458 164 K N 0.732 121.064 120.400 -0.112 0.000 2.132 164 K HA 0.298 4.622 4.320 0.007 0.000 0.241 164 K C 0.175 176.801 176.600 0.042 0.000 1.000 164 K CA -0.468 55.731 56.287 -0.147 0.000 0.911 164 K CB 1.276 33.434 32.500 -0.569 0.000 1.093 164 K HN -0.092 nan 8.250 nan 0.000 0.460 165 R N -0.434 120.111 120.500 0.074 0.000 2.527 165 R HA 0.282 4.626 4.340 0.007 0.000 0.236 165 R C 1.511 177.906 176.300 0.158 0.000 1.257 165 R CA 0.367 56.526 56.100 0.098 0.000 1.088 165 R CB 0.037 30.386 30.300 0.082 0.000 1.396 165 R HN 0.756 nan 8.270 nan 0.000 0.571 166 A N 0.851 123.741 122.820 0.116 0.000 1.969 166 A HA -0.187 4.137 4.320 0.007 0.000 0.218 166 A C 1.519 179.205 177.584 0.169 0.000 1.169 166 A CA 1.958 54.070 52.037 0.124 0.000 0.635 166 A CB -0.742 18.315 19.000 0.095 0.000 0.810 166 A HN 0.870 nan 8.150 nan 0.000 0.445 167 D N -1.366 119.154 120.400 0.200 0.000 2.144 167 D HA -0.255 4.389 4.640 0.007 0.000 0.199 167 D C 1.773 178.233 176.300 0.268 0.000 0.984 167 D CA 1.582 55.735 54.000 0.254 0.000 0.834 167 D CB -0.766 40.197 40.800 0.272 0.000 0.955 167 D HN 0.578 nan 8.370 nan 0.000 0.465 168 Y N 0.696 121.062 120.300 0.109 0.000 2.352 168 Y HA -0.050 4.505 4.550 0.008 0.000 0.292 168 Y C 2.316 178.260 175.900 0.074 0.000 1.136 168 Y CA 0.703 58.836 58.100 0.055 0.000 1.227 168 Y CB -0.120 38.326 38.460 -0.022 0.000 0.991 168 Y HN -0.007 nan 8.280 nan 0.000 0.545 169 L N -0.302 121.043 121.223 0.203 0.000 2.056 169 L HA -0.136 4.208 4.340 0.007 0.000 0.207 169 L C 2.147 178.926 176.870 -0.152 0.000 1.078 169 L CA 1.558 56.418 54.840 0.034 0.000 0.749 169 L CB -1.042 41.087 42.059 0.117 0.000 0.901 169 L HN 0.359 nan 8.230 nan 0.000 0.433 170 L N -0.971 120.232 121.223 -0.033 0.000 1.989 170 L HA -0.249 4.095 4.340 0.007 0.000 0.211 170 L C 2.480 179.317 176.870 -0.055 0.000 1.071 170 L CA 2.340 57.173 54.840 -0.011 0.000 0.749 170 L CB -1.198 40.969 42.059 0.180 0.000 0.890 170 L HN 0.531 nan 8.230 nan 0.000 0.431 171 Y N 0.031 120.184 120.300 -0.245 0.000 2.069 171 Y HA -0.344 4.209 4.550 0.006 0.000 0.278 171 Y C 2.599 178.230 175.900 -0.449 0.000 1.175 171 Y CA 2.199 59.914 58.100 -0.641 0.000 1.134 171 Y CB -1.031 36.777 38.460 -1.086 0.000 0.965 171 Y HN 0.278 nan 8.280 nan 0.000 0.498 172 S N 0.691 115.890 115.700 -0.836 0.000 2.370 172 S HA -0.208 4.267 4.470 0.007 0.000 0.226 172 S C 2.057 176.337 174.600 -0.534 0.000 1.033 172 S CA 1.708 59.417 58.200 -0.819 0.000 1.011 172 S CB -0.625 62.311 63.200 -0.440 0.000 0.852 172 S HN 0.508 nan 8.310 nan 0.000 0.457 173 L N 0.768 121.728 121.223 -0.437 0.000 2.027 173 L HA -0.075 4.269 4.340 0.007 0.000 0.206 173 L C 2.220 179.065 176.870 -0.042 0.000 1.074 173 L CA 1.156 55.806 54.840 -0.315 0.000 0.745 173 L CB -0.595 41.086 42.059 -0.629 0.000 0.898 173 L HN 0.286 nan 8.230 nan 0.000 0.433 174 I N 0.209 120.718 120.570 -0.102 0.000 2.208 174 I HA -0.340 3.834 4.170 0.007 0.000 0.245 174 I C 2.204 178.303 176.117 -0.029 0.000 1.097 174 I CA 1.779 63.085 61.300 0.011 0.000 1.363 174 I CB -0.376 37.672 38.000 0.080 0.000 1.051 174 I HN 0.344 nan 8.210 nan 0.000 0.413 175 D N 0.817 121.064 120.400 -0.255 0.000 2.178 175 D HA -0.140 4.504 4.640 0.007 0.000 0.202 175 D C 2.148 178.402 176.300 -0.078 0.000 0.974 175 D CA 1.287 55.158 54.000 -0.216 0.000 0.841 175 D CB 0.112 40.575 40.800 -0.561 0.000 0.953 175 D HN 0.300 nan 8.370 nan 0.000 0.478 176 A N 0.107 122.877 122.820 -0.083 0.000 1.930 176 A HA -0.067 4.257 4.320 0.007 0.000 0.217 176 A C 2.274 179.833 177.584 -0.042 0.000 1.175 176 A CA 1.064 53.081 52.037 -0.033 0.000 0.627 176 A CB -0.831 18.179 19.000 0.015 0.000 0.815 176 A HN 0.422 nan 8.150 nan 0.000 0.443 177 L N -0.473 120.762 121.223 0.019 0.000 2.044 177 L HA -0.088 4.256 4.340 0.007 0.000 0.205 177 L C 2.410 179.374 176.870 0.157 0.000 1.075 177 L CA 1.159 56.008 54.840 0.015 0.000 0.747 177 L CB -0.179 41.970 42.059 0.150 0.000 0.903 177 L HN 0.197 nan 8.230 nan 0.000 0.435 178 V N 0.104 120.131 119.914 0.188 0.000 2.287 178 V HA -0.334 3.790 4.120 0.007 0.000 0.248 178 V C 2.148 178.326 176.094 0.141 0.000 1.053 178 V CA 2.125 64.552 62.300 0.211 0.000 1.027 178 V CB -0.745 31.142 31.823 0.106 0.000 0.646 178 V HN 0.491 nan 8.190 nan 0.000 0.447 179 D N -0.191 120.285 120.400 0.127 0.000 2.190 179 D HA -0.215 4.430 4.640 0.007 0.000 0.200 179 D C 1.881 178.276 176.300 0.158 0.000 0.992 179 D CA 1.646 55.769 54.000 0.204 0.000 0.854 179 D CB -0.375 40.521 40.800 0.161 0.000 0.936 179 D HN 0.546 nan 8.370 nan 0.000 0.462 180 D N -1.104 119.326 120.400 0.049 0.000 2.264 180 D HA -0.162 4.482 4.640 0.007 0.000 0.208 180 D C 1.530 177.785 176.300 -0.075 0.000 0.966 180 D CA 0.651 54.630 54.000 -0.035 0.000 0.864 180 D CB -0.145 40.564 40.800 -0.151 0.000 0.933 180 D HN 0.266 nan 8.370 nan 0.000 0.499 181 Y N -0.847 119.383 120.300 -0.116 0.000 2.403 181 Y HA -0.082 4.472 4.550 0.006 0.000 0.291 181 Y C 1.803 177.595 175.900 -0.180 0.000 1.143 181 Y CA 0.792 58.792 58.100 -0.165 0.000 1.257 181 Y CB -0.413 37.888 38.460 -0.265 0.000 0.984 181 Y HN 0.069 nan 8.280 nan 0.000 0.550 182 F N -1.695 118.327 119.950 0.121 0.000 2.146 182 F HA -0.221 4.311 4.527 0.007 0.000 0.298 182 F C 2.259 178.079 175.800 0.034 0.000 1.096 182 F CA 0.812 58.843 58.000 0.052 0.000 1.275 182 F CB -0.670 38.329 39.000 -0.002 0.000 1.008 182 F HN -0.209 nan 8.300 nan 0.000 0.480 183 V N 0.342 120.371 119.914 0.191 0.000 2.255 183 V HA -0.314 3.810 4.120 0.007 0.000 0.247 183 V C 2.292 178.432 176.094 0.076 0.000 1.051 183 V CA 1.896 64.258 62.300 0.103 0.000 1.018 183 V CB -0.707 31.148 31.823 0.053 0.000 0.641 183 V HN 0.308 nan 8.190 nan 0.000 0.445 184 L N -0.447 120.799 121.223 0.038 0.000 2.046 184 L HA -0.147 4.197 4.340 0.007 0.000 0.208 184 L C 2.176 179.051 176.870 0.007 0.000 1.077 184 L CA 1.847 56.687 54.840 0.000 0.000 0.747 184 L CB -0.482 41.536 42.059 -0.067 0.000 0.896 184 L HN 0.211 nan 8.230 nan 0.000 0.432 185 L N -0.748 120.528 121.223 0.089 0.000 2.131 185 L HA -0.195 4.149 4.340 0.007 0.000 0.210 185 L C 2.527 179.502 176.870 0.175 0.000 1.092 185 L CA 1.380 56.331 54.840 0.184 0.000 0.759 185 L CB -0.588 41.615 42.059 0.241 0.000 0.903 185 L HN 0.387 nan 8.230 nan 0.000 0.435 186 E N 0.202 120.481 120.200 0.132 0.000 2.072 186 E HA -0.218 4.136 4.350 0.007 0.000 0.191 186 E C 2.175 178.791 176.600 0.028 0.000 0.985 186 E CA 1.076 57.531 56.400 0.092 0.000 0.801 186 E CB 0.053 29.803 29.700 0.084 0.000 0.750 186 E HN 0.449 nan 8.360 nan 0.000 0.452 187 K N 0.492 120.904 120.400 0.021 0.000 2.057 187 K HA -0.114 4.210 4.320 0.007 0.000 0.207 187 K C 2.151 178.694 176.600 -0.094 0.000 1.049 187 K CA 0.996 57.296 56.287 0.022 0.000 0.931 187 K CB -0.118 32.455 32.500 0.122 0.000 0.714 187 K HN 0.095 nan 8.250 nan 0.000 0.440 188 I N 1.372 121.797 120.570 -0.243 0.000 2.226 188 I HA -0.272 3.902 4.170 0.007 0.000 0.245 188 I C 2.119 177.954 176.117 -0.469 0.000 1.100 188 I CA 1.254 62.308 61.300 -0.410 0.000 1.374 188 I CB -0.221 37.529 38.000 -0.417 0.000 1.057 188 I HN 0.158 nan 8.210 nan 0.000 0.413 189 D N 0.901 121.050 120.400 -0.418 0.000 2.190 189 D HA -0.227 4.417 4.640 0.007 0.000 0.200 189 D C 1.679 177.841 176.300 -0.230 0.000 0.992 189 D CA 1.410 55.163 54.000 -0.411 0.000 0.854 189 D CB -0.039 40.701 40.800 -0.100 0.000 0.936 189 D HN 0.272 nan 8.370 nan 0.000 0.462 190 D N 0.033 120.353 120.400 -0.133 0.000 2.117 190 D HA -0.108 4.536 4.640 0.007 0.000 0.198 190 D C 1.984 178.242 176.300 -0.069 0.000 0.982 190 D CA 0.645 54.606 54.000 -0.064 0.000 0.828 190 D CB -0.214 40.582 40.800 -0.007 0.000 0.967 190 D HN 0.348 nan 8.370 nan 0.000 0.464 191 E N 0.538 120.687 120.200 -0.085 0.000 2.110 191 E HA -0.092 4.262 4.350 0.007 0.000 0.193 191 E C 2.478 178.997 176.600 -0.136 0.000 0.988 191 E CA 0.284 56.637 56.400 -0.077 0.000 0.804 191 E CB -0.106 29.563 29.700 -0.052 0.000 0.745 191 E HN 0.394 nan 8.360 nan 0.000 0.458 192 I N 1.524 121.967 120.570 -0.212 0.000 2.179 192 I HA -0.271 3.903 4.170 0.007 0.000 0.242 192 I C 1.908 177.949 176.117 -0.127 0.000 1.088 192 I CA 1.215 62.391 61.300 -0.207 0.000 1.357 192 I CB -0.240 37.559 38.000 -0.334 0.000 1.051 192 I HN -0.051 nan 8.210 nan 0.000 0.409 193 D N 0.396 120.730 120.400 -0.111 0.000 2.144 193 D HA -0.133 4.511 4.640 0.007 0.000 0.199 193 D C 2.295 178.570 176.300 -0.043 0.000 0.984 193 D CA 1.035 54.998 54.000 -0.061 0.000 0.834 193 D CB -0.232 40.541 40.800 -0.046 0.000 0.955 193 D HN 0.116 nan 8.370 nan 0.000 0.465 194 V N 0.483 120.370 119.914 -0.045 0.000 2.427 194 V HA -0.163 3.961 4.120 0.007 0.000 0.248 194 V C 2.286 178.358 176.094 -0.037 0.000 1.051 194 V CA 0.879 63.160 62.300 -0.030 0.000 1.048 194 V CB -0.173 31.637 31.823 -0.021 0.000 0.666 194 V HN 0.140 nan 8.190 nan 0.000 0.456 195 L N 0.648 121.836 121.223 -0.058 0.000 2.179 195 L HA -0.078 4.267 4.340 0.007 0.000 0.208 195 L C 2.427 179.281 176.870 -0.027 0.000 1.096 195 L CA 1.752 56.558 54.840 -0.057 0.000 0.779 195 L CB -0.571 41.436 42.059 -0.087 0.000 0.922 195 L HN 0.597 nan 8.230 nan 0.000 0.443 196 E N -1.936 118.248 120.200 -0.027 0.000 2.512 196 E HA -0.095 4.259 4.350 0.007 0.000 0.195 196 E C 1.078 177.679 176.600 0.002 0.000 1.083 196 E CA 0.201 56.596 56.400 -0.007 0.000 0.873 196 E CB 0.033 29.726 29.700 -0.011 0.000 0.897 196 E HN 0.437 nan 8.360 nan 0.000 0.514 197 E N 1.722 121.922 120.200 -0.001 0.000 2.035 197 E HA -0.096 4.258 4.350 0.007 0.000 0.191 197 E C 1.911 178.522 176.600 0.019 0.000 0.966 197 E CA 0.615 57.018 56.400 0.006 0.000 0.823 197 E CB -0.147 29.554 29.700 0.002 0.000 0.791 197 E HN 0.282 nan 8.360 nan 0.000 0.459 198 E N 1.155 121.369 120.200 0.022 0.000 2.187 198 E HA -0.143 4.211 4.350 0.007 0.000 0.199 198 E C 2.287 178.940 176.600 0.089 0.000 1.004 198 E CA 0.579 57.005 56.400 0.044 0.000 0.813 198 E CB -0.565 29.155 29.700 0.034 0.000 0.736 198 E HN 0.047 nan 8.360 nan 0.000 0.468 199 V N 1.253 121.222 119.914 0.093 0.000 2.270 199 V HA -0.228 3.896 4.120 0.007 0.000 0.245 199 V C 2.087 178.235 176.094 0.091 0.000 1.043 199 V CA 1.958 64.358 62.300 0.167 0.000 1.014 199 V CB -0.415 31.485 31.823 0.129 0.000 0.645 199 V HN 0.246 nan 8.190 nan 0.000 0.447 200 L N -2.320 118.926 121.223 0.038 0.000 2.653 200 L HA 0.386 4.730 4.340 0.007 0.000 0.231 200 L C 1.220 178.084 176.870 -0.010 0.000 1.153 200 L CA 1.035 55.875 54.840 -0.001 0.000 0.933 200 L CB -0.295 41.764 42.059 -0.000 0.000 1.175 200 L HN 0.221 nan 8.230 nan 0.000 0.473 201 E N -0.222 119.979 120.200 0.002 0.000 3.293 201 E HA 0.170 4.524 4.350 0.007 0.000 0.218 201 E C 0.778 177.381 176.600 0.005 0.000 1.112 201 E CA -0.204 56.195 56.400 -0.001 0.000 1.642 201 E CB 0.465 30.167 29.700 0.002 0.000 1.630 201 E HN 0.237 nan 8.360 nan 0.000 0.820 202 R N 1.970 122.484 120.500 0.025 0.000 3.534 202 R HA 0.217 4.561 4.340 0.007 0.000 0.312 202 R C -2.635 173.704 176.300 0.063 0.000 1.419 202 R CA -1.916 54.204 56.100 0.033 0.000 1.262 202 R CB 0.061 30.382 30.300 0.034 0.000 1.437 202 R HN -0.089 nan 8.270 nan 0.000 0.627 203 P HA -0.056 nan 4.420 nan 0.000 0.260 203 P C -0.956 176.427 177.300 0.137 0.000 1.172 203 P CA 0.600 63.747 63.100 0.080 0.000 0.760 203 P CB 0.686 32.292 31.700 -0.156 0.000 0.773 204 E N 1.495 121.863 120.200 0.279 0.000 2.416 204 E HA 0.127 4.481 4.350 0.007 0.000 0.280 204 E C 0.258 176.939 176.600 0.135 0.000 1.055 204 E CA -0.782 55.713 56.400 0.159 0.000 0.825 204 E CB 1.045 30.802 29.700 0.094 0.000 1.312 204 E HN 0.105 nan 8.360 nan 0.000 0.452 205 K N 0.865 121.306 120.400 0.068 0.000 2.103 205 K HA -0.132 4.192 4.320 0.007 0.000 0.204 205 K C 1.445 178.035 176.600 -0.016 0.000 1.052 205 K CA 1.987 58.288 56.287 0.024 0.000 0.945 205 K CB 0.145 32.657 32.500 0.021 0.000 0.722 205 K HN 0.434 nan 8.250 nan 0.000 0.443 206 E N -0.575 119.624 120.200 -0.002 0.000 2.371 206 E HA -0.044 4.310 4.350 0.007 0.000 0.194 206 E C 1.557 178.136 176.600 -0.035 0.000 1.012 206 E CA 1.146 57.540 56.400 -0.011 0.000 0.860 206 E CB -0.304 29.402 29.700 0.011 0.000 0.811 206 E HN -0.005 nan 8.360 nan 0.000 0.502 207 T N 0.237 114.768 114.554 -0.038 0.000 2.720 207 T HA -0.130 4.224 4.350 0.007 0.000 0.268 207 T C 1.749 176.343 174.700 -0.177 0.000 1.037 207 T CA 1.564 63.620 62.100 -0.073 0.000 1.144 207 T CB -0.309 68.561 68.868 0.004 0.000 0.864 207 T HN 0.088 nan 8.240 nan 0.000 0.444 208 V N 1.001 120.749 119.914 -0.276 0.000 2.490 208 V HA -0.190 3.934 4.120 0.007 0.000 0.250 208 V C 2.555 178.561 176.094 -0.146 0.000 1.061 208 V CA 1.630 63.736 62.300 -0.323 0.000 1.064 208 V CB -0.583 31.009 31.823 -0.385 0.000 0.670 208 V HN 0.487 nan 8.190 nan 0.000 0.461 209 Q N -0.403 119.342 119.800 -0.090 0.000 2.030 209 Q HA -0.229 4.115 4.340 0.007 0.000 0.204 209 Q C 2.508 178.506 176.000 -0.005 0.000 0.986 209 Q CA 1.982 57.771 55.803 -0.022 0.000 0.843 209 Q CB -0.162 28.572 28.738 -0.006 0.000 0.904 209 Q HN 0.551 nan 8.270 nan 0.000 0.420 210 R N -0.707 119.761 120.500 -0.053 0.000 2.115 210 R HA -0.082 4.262 4.340 0.007 0.000 0.230 210 R C 2.323 178.568 176.300 -0.092 0.000 1.111 210 R CA 1.557 57.598 56.100 -0.098 0.000 0.976 210 R CB -0.261 29.920 30.300 -0.198 0.000 0.870 210 R HN 0.254 nan 8.270 nan 0.000 0.445 211 T N -0.225 114.280 114.554 -0.081 0.000 2.643 211 T HA -0.214 4.140 4.350 0.007 0.000 0.264 211 T C 1.586 176.274 174.700 -0.020 0.000 1.045 211 T CA 1.826 63.887 62.100 -0.065 0.000 1.155 211 T CB -0.487 68.333 68.868 -0.080 0.000 0.863 211 T HN 0.385 nan 8.240 nan 0.000 0.420 212 H N 1.062 120.082 119.070 -0.083 0.000 2.319 212 H HA -0.078 4.479 4.556 0.002 0.000 0.297 212 H C 2.505 177.809 175.328 -0.040 0.000 1.097 212 H CA 1.738 57.751 56.048 -0.058 0.000 1.285 212 H CB -0.271 29.457 29.762 -0.055 0.000 1.368 212 H HN 0.107 nan 8.280 nan 0.000 0.495 213 Q N -0.197 119.584 119.800 -0.032 0.000 2.112 213 Q HA -0.138 4.206 4.340 0.007 0.000 0.206 213 Q C 2.512 178.468 176.000 -0.074 0.000 0.987 213 Q CA 1.514 57.286 55.803 -0.052 0.000 0.858 213 Q CB -0.589 28.165 28.738 0.026 0.000 0.905 213 Q HN 0.477 nan 8.270 nan 0.000 0.420 214 L N 0.909 122.084 121.223 -0.078 0.000 2.044 214 L HA -0.103 4.241 4.340 0.007 0.000 0.205 214 L C 2.321 179.122 176.870 -0.115 0.000 1.075 214 L CA 1.783 56.572 54.840 -0.086 0.000 0.747 214 L CB -0.485 41.511 42.059 -0.106 0.000 0.903 214 L HN 0.043 nan 8.230 nan 0.000 0.435 215 K N -0.532 119.788 120.400 -0.133 0.000 2.020 215 K HA -0.247 4.077 4.320 0.007 0.000 0.212 215 K C 2.315 178.813 176.600 -0.170 0.000 1.050 215 K CA 1.906 58.109 56.287 -0.139 0.000 0.929 215 K CB -0.150 32.270 32.500 -0.134 0.000 0.714 215 K HN 0.288 nan 8.250 nan 0.000 0.443 216 R N 0.306 120.652 120.500 -0.257 0.000 2.096 216 R HA -0.164 4.180 4.340 0.007 0.000 0.240 216 R C 2.127 178.359 176.300 -0.113 0.000 1.139 216 R CA 2.227 58.200 56.100 -0.210 0.000 0.952 216 R CB -0.492 29.655 30.300 -0.255 0.000 0.854 216 R HN 0.440 nan 8.270 nan 0.000 0.436 217 N N 0.008 118.654 118.700 -0.089 0.000 2.166 217 N HA -0.148 4.596 4.740 0.007 0.000 0.186 217 N C 1.515 176.961 175.510 -0.106 0.000 1.019 217 N CA 0.495 53.508 53.050 -0.061 0.000 0.856 217 N CB -0.009 38.464 38.487 -0.023 0.000 0.993 217 N HN 0.008 nan 8.380 nan 0.000 0.426 218 L N 0.784 121.940 121.223 -0.111 0.000 2.083 218 L HA -0.087 4.257 4.340 0.007 0.000 0.209 218 L C 2.093 178.895 176.870 -0.114 0.000 1.083 218 L CA 1.161 55.939 54.840 -0.103 0.000 0.752 218 L CB -0.728 41.291 42.059 -0.067 0.000 0.899 218 L HN 0.032 nan 8.230 nan 0.000 0.433 219 V N -0.685 119.164 119.914 -0.108 0.000 2.343 219 V HA -0.293 3.831 4.120 0.007 0.000 0.247 219 V C 2.512 178.558 176.094 -0.080 0.000 1.051 219 V CA 1.775 64.011 62.300 -0.107 0.000 1.036 219 V CB -0.544 31.224 31.823 -0.092 0.000 0.654 219 V HN 0.519 nan 8.190 nan 0.000 0.451 220 E N -0.236 119.933 120.200 -0.052 0.000 2.077 220 E HA -0.261 4.093 4.350 0.007 0.000 0.193 220 E C 2.172 178.770 176.600 -0.004 0.000 0.989 220 E CA 1.330 57.735 56.400 0.007 0.000 0.800 220 E CB -0.083 29.645 29.700 0.046 0.000 0.746 220 E HN 0.417 nan 8.360 nan 0.000 0.452 221 L N 1.125 122.273 121.223 -0.126 0.000 2.056 221 L HA -0.130 4.214 4.340 0.007 0.000 0.207 221 L C 2.537 179.347 176.870 -0.101 0.000 1.078 221 L CA 1.774 56.483 54.840 -0.218 0.000 0.749 221 L CB -0.535 41.360 42.059 -0.274 0.000 0.901 221 L HN 0.045 nan 8.230 nan 0.000 0.433 222 R N -0.175 120.245 120.500 -0.132 0.000 2.096 222 R HA -0.214 4.130 4.340 0.007 0.000 0.235 222 R C 2.204 178.428 176.300 -0.127 0.000 1.127 222 R CA 1.649 57.625 56.100 -0.206 0.000 0.968 222 R CB -0.457 29.646 30.300 -0.329 0.000 0.861 222 R HN 0.091 nan 8.270 nan 0.000 0.440 223 K N -0.417 119.955 120.400 -0.048 0.000 2.152 223 K HA -0.042 4.282 4.320 0.007 0.000 0.206 223 K C 1.454 178.123 176.600 0.115 0.000 1.048 223 K CA 2.203 58.509 56.287 0.032 0.000 0.933 223 K CB -0.385 32.147 32.500 0.053 0.000 0.721 223 K HN 0.354 nan 8.250 nan 0.000 0.447 224 T N -0.160 114.493 114.554 0.165 0.000 3.010 224 T HA 0.165 4.519 4.350 0.007 0.000 0.252 224 T C 1.790 176.590 174.700 0.165 0.000 1.047 224 T CA 0.732 62.969 62.100 0.229 0.000 1.140 224 T CB -0.021 69.126 68.868 0.465 0.000 0.885 224 T HN 0.064 nan 8.240 nan 0.000 0.464 225 I N -0.346 120.294 120.570 0.116 0.000 2.252 225 I HA -0.112 4.062 4.170 0.007 0.000 0.245 225 I C 2.177 178.400 176.117 0.177 0.000 1.102 225 I CA 1.076 62.400 61.300 0.039 0.000 1.385 225 I CB -0.135 37.851 38.000 -0.024 0.000 1.064 225 I HN 0.271 nan 8.210 nan 0.000 0.414 226 W N 1.837 123.116 121.300 -0.036 0.000 2.355 226 W HA -0.097 4.568 4.660 0.010 0.000 0.309 226 W C -0.328 176.187 176.519 -0.006 0.000 1.206 226 W CA 0.848 58.180 57.345 -0.022 0.000 1.284 226 W CB -2.284 27.169 29.460 -0.011 0.000 1.145 226 W HN 0.152 nan 8.180 nan 0.000 0.502 227 P HA -0.125 nan 4.420 nan 0.000 0.223 227 P C 1.945 179.281 177.300 0.059 0.000 1.151 227 P CA 1.139 64.302 63.100 0.105 0.000 0.787 227 P CB -0.215 31.544 31.700 0.099 0.000 0.788 228 L N 0.133 121.391 121.223 0.057 0.000 2.046 228 L HA -0.086 4.259 4.340 0.007 0.000 0.208 228 L C 2.802 179.687 176.870 0.024 0.000 1.077 228 L CA 1.672 56.519 54.840 0.012 0.000 0.747 228 L CB -0.650 41.368 42.059 -0.068 0.000 0.896 228 L HN -0.224 nan 8.230 nan 0.000 0.432 229 R N -0.627 119.892 120.500 0.032 0.000 2.120 229 R HA -0.163 4.181 4.340 0.007 0.000 0.234 229 R C 2.013 178.377 176.300 0.107 0.000 1.123 229 R CA 1.375 57.515 56.100 0.066 0.000 0.975 229 R CB -0.109 30.184 30.300 -0.012 0.000 0.866 229 R HN 0.429 nan 8.270 nan 0.000 0.446 230 E N 0.011 120.234 120.200 0.040 0.000 2.152 230 E HA -0.087 4.267 4.350 0.007 0.000 0.192 230 E C 2.049 178.653 176.600 0.007 0.000 0.983 230 E CA 0.641 57.050 56.400 0.016 0.000 0.818 230 E CB -0.063 29.634 29.700 -0.007 0.000 0.758 230 E HN 0.127 nan 8.360 nan 0.000 0.467 231 V N 1.275 121.194 119.914 0.008 0.000 2.255 231 V HA -0.261 3.863 4.120 0.007 0.000 0.247 231 V C 2.513 178.610 176.094 0.004 0.000 1.051 231 V CA 1.562 63.852 62.300 -0.018 0.000 1.018 231 V CB -0.456 31.354 31.823 -0.021 0.000 0.641 231 V HN 0.186 nan 8.190 nan 0.000 0.445 232 L N -0.365 120.899 121.223 0.068 0.000 2.217 232 L HA -0.093 4.251 4.340 0.007 0.000 0.211 232 L C 2.644 179.490 176.870 -0.041 0.000 1.107 232 L CA 1.520 56.431 54.840 0.119 0.000 0.783 232 L CB -0.456 41.758 42.059 0.257 0.000 0.919 232 L HN 0.340 nan 8.230 nan 0.000 0.442 233 S N -1.342 114.274 115.700 -0.140 0.000 2.368 233 S HA -0.209 4.265 4.470 0.007 0.000 0.225 233 S C 2.311 176.779 174.600 -0.219 0.000 1.030 233 S CA 1.799 59.729 58.200 -0.450 0.000 0.999 233 S CB -0.121 62.977 63.200 -0.171 0.000 0.844 233 S HN 0.412 nan 8.310 nan 0.000 0.459 234 S N 0.370 116.017 115.700 -0.088 0.000 2.371 234 S HA 0.040 4.514 4.470 0.007 0.000 0.224 234 S C 1.736 176.354 174.600 0.030 0.000 1.029 234 S CA 0.791 58.985 58.200 -0.010 0.000 0.978 234 S CB -0.424 62.806 63.200 0.050 0.000 0.833 234 S HN 0.396 nan 8.310 nan 0.000 0.466 235 L N 0.899 122.118 121.223 -0.006 0.000 2.131 235 L HA -0.006 4.338 4.340 0.007 0.000 0.210 235 L C 2.043 178.812 176.870 -0.168 0.000 1.092 235 L CA 1.672 56.446 54.840 -0.111 0.000 0.759 235 L CB -1.508 40.345 42.059 -0.343 0.000 0.903 235 L HN 0.519 nan 8.230 nan 0.000 0.435 236 Y N 0.676 120.848 120.300 -0.214 0.000 2.130 236 Y HA -0.047 4.506 4.550 0.006 0.000 0.287 236 Y C 1.587 177.394 175.900 -0.155 0.000 1.124 236 Y CA 1.080 59.084 58.100 -0.161 0.000 1.118 236 Y CB -0.171 38.151 38.460 -0.230 0.000 0.994 236 Y HN -0.051 nan 8.280 nan 0.000 0.497 237 R N 1.867 122.001 120.500 -0.611 0.000 3.570 237 R HA 0.192 4.536 4.340 0.007 0.000 0.233 237 R C -0.999 175.091 176.300 -0.349 0.000 1.492 237 R CA 0.367 56.101 56.100 -0.610 0.000 1.504 237 R CB -0.093 29.896 30.300 -0.517 0.000 1.314 237 R HN 0.532 nan 8.270 nan 0.000 0.687 238 D N -1.154 119.053 120.400 -0.322 0.000 2.168 238 D HA -0.023 4.621 4.640 0.007 0.000 0.062 238 D C -1.266 174.839 176.300 -0.325 0.000 1.427 238 D CA 0.843 54.647 54.000 -0.326 0.000 1.116 238 D CB 0.749 41.330 40.800 -0.366 0.000 2.819 238 D HN -0.012 nan 8.370 nan 0.000 0.199 239 V N -0.510 119.188 119.914 -0.361 0.000 3.365 239 V HA -0.038 4.087 4.120 0.007 0.000 0.467 239 V C -2.673 173.287 176.094 -0.224 0.000 0.682 239 V CA 0.142 62.301 62.300 -0.235 0.000 1.992 239 V CB -1.512 30.232 31.823 -0.131 0.000 2.445 239 V HN 0.427 nan 8.190 nan 0.000 0.497 240 P HA 0.505 nan 4.420 nan 0.000 0.288 240 P C -2.113 175.181 177.300 -0.010 0.000 1.334 240 P CA 0.871 63.905 63.100 -0.109 0.000 0.810 240 P CB -0.374 31.249 31.700 -0.128 0.000 2.047 241 P HA 0.170 nan 4.420 nan 0.000 0.238 241 P C -0.701 176.667 177.300 0.114 0.000 1.714 241 P CA 0.532 63.682 63.100 0.084 0.000 0.908 241 P CB -0.785 30.982 31.700 0.112 0.000 1.893 242 L N 2.039 123.320 121.223 0.097 0.000 2.337 242 L HA 0.383 4.727 4.340 0.007 0.000 0.269 242 L C 1.069 178.020 176.870 0.135 0.000 1.018 242 L CA -1.358 53.571 54.840 0.148 0.000 0.876 242 L CB 1.041 43.180 42.059 0.133 0.000 1.236 242 L HN 0.075 nan 8.230 nan 0.000 0.436 243 I N -0.151 120.505 120.570 0.142 0.000 3.045 243 I HA -0.114 4.060 4.170 0.007 0.000 0.306 243 I C 0.636 176.825 176.117 0.121 0.000 1.232 243 I CA 0.100 61.468 61.300 0.113 0.000 1.415 243 I CB 0.483 38.547 38.000 0.107 0.000 1.364 243 I HN 0.598 nan 8.210 nan 0.000 0.538 244 E N 6.365 126.614 120.200 0.083 0.000 3.020 244 E HA 0.028 4.382 4.350 0.007 0.000 0.417 244 E C 0.277 176.933 176.600 0.092 0.000 0.583 244 E CA 0.637 57.081 56.400 0.074 0.000 2.559 244 E CB -0.062 29.656 29.700 0.030 0.000 1.719 244 E HN 0.594 nan 8.360 nan 0.000 0.514 245 K N 1.877 122.315 120.400 0.064 0.000 2.591 245 K HA -0.098 4.226 4.320 0.007 0.000 0.222 245 K C -0.100 176.551 176.600 0.084 0.000 1.070 245 K CA 0.552 56.878 56.287 0.065 0.000 1.187 245 K CB -0.201 32.322 32.500 0.039 0.000 1.124 245 K HN 0.268 nan 8.250 nan 0.000 0.243 246 E N -0.969 119.307 120.200 0.126 0.000 3.575 246 E HA 0.006 4.360 4.350 0.007 0.000 0.263 246 E C 0.979 177.743 176.600 0.274 0.000 1.230 246 E CA 0.510 57.008 56.400 0.162 0.000 1.875 246 E CB 0.291 30.070 29.700 0.133 0.000 1.961 246 E HN 0.173 nan 8.360 nan 0.000 0.904 247 T N 1.212 115.934 114.554 0.281 0.000 3.001 247 T HA 0.133 4.487 4.350 0.007 0.000 0.251 247 T C 1.926 176.837 174.700 0.352 0.000 1.040 247 T CA 0.310 62.623 62.100 0.355 0.000 0.985 247 T CB 0.655 69.711 68.868 0.313 0.000 1.011 247 T HN -0.131 nan 8.240 nan 0.000 0.509 248 V N 3.164 123.255 119.914 0.295 0.000 2.255 248 V HA -0.126 3.998 4.120 0.007 0.000 0.247 248 V C -0.340 175.894 176.094 0.233 0.000 1.051 248 V CA 1.855 64.339 62.300 0.307 0.000 1.018 248 V CB -1.395 30.552 31.823 0.206 0.000 0.641 248 V HN 0.329 nan 8.190 nan 0.000 0.445 249 P HA -0.213 nan 4.420 nan 0.000 0.217 249 P C 1.258 178.398 177.300 -0.266 0.000 1.151 249 P CA 1.917 64.942 63.100 -0.124 0.000 0.849 249 P CB -0.167 31.366 31.700 -0.278 0.000 0.787 250 Y N -1.846 118.332 120.300 -0.203 0.000 2.220 250 Y HA -0.050 4.504 4.550 0.007 0.000 0.291 250 Y C 2.507 178.141 175.900 -0.444 0.000 1.129 250 Y CA 0.895 58.658 58.100 -0.562 0.000 1.161 250 Y CB -1.439 36.253 38.460 -1.280 0.000 0.997 250 Y HN -0.177 nan 8.280 nan 0.000 0.522 251 F N -0.007 119.935 119.950 -0.013 0.000 2.202 251 F HA -0.231 4.300 4.527 0.006 0.000 0.301 251 F C 2.591 178.421 175.800 0.050 0.000 1.082 251 F CA 1.488 59.564 58.000 0.127 0.000 1.313 251 F CB -0.290 38.813 39.000 0.171 0.000 1.024 251 F HN -0.082 nan 8.300 nan 0.000 0.495 252 R N 0.407 120.949 120.500 0.070 0.000 2.148 252 R HA -0.186 4.158 4.340 0.007 0.000 0.227 252 R C 1.753 177.960 176.300 -0.156 0.000 1.103 252 R CA 1.797 57.740 56.100 -0.261 0.000 0.983 252 R CB -0.412 29.617 30.300 -0.451 0.000 0.874 252 R HN 0.277 nan 8.270 nan 0.000 0.451 253 D N -0.750 119.579 120.400 -0.120 0.000 2.149 253 D HA -0.101 4.543 4.640 0.007 0.000 0.201 253 D C 1.707 177.840 176.300 -0.278 0.000 0.972 253 D CA 0.992 54.879 54.000 -0.190 0.000 0.835 253 D CB 0.324 41.053 40.800 -0.119 0.000 0.966 253 D HN 0.081 nan 8.370 nan 0.000 0.476 254 V N 0.238 120.148 119.914 -0.006 0.000 2.453 254 V HA -0.180 3.944 4.120 0.007 0.000 0.247 254 V C 2.110 178.254 176.094 0.084 0.000 1.048 254 V CA 1.343 63.692 62.300 0.082 0.000 1.049 254 V CB -1.032 30.936 31.823 0.241 0.000 0.672 254 V HN 0.259 nan 8.190 nan 0.000 0.457 255 Y N 2.041 122.318 120.300 -0.040 0.000 2.053 255 Y HA -0.297 4.257 4.550 0.006 0.000 0.277 255 Y C 2.397 178.238 175.900 -0.099 0.000 1.159 255 Y CA 1.851 59.915 58.100 -0.061 0.000 1.125 255 Y CB -0.810 37.569 38.460 -0.134 0.000 0.969 255 Y HN 0.310 nan 8.280 nan 0.000 0.492 256 D N -0.653 119.567 120.400 -0.300 0.000 2.127 256 D HA -0.248 4.396 4.640 0.007 0.000 0.190 256 D C 2.108 178.317 176.300 -0.152 0.000 1.000 256 D CA 2.138 55.941 54.000 -0.329 0.000 0.839 256 D CB -0.635 39.998 40.800 -0.278 0.000 0.955 256 D HN 0.517 nan 8.370 nan 0.000 0.446 257 H N 0.151 119.239 119.070 0.030 0.000 2.353 257 H HA -0.087 4.472 4.556 0.006 0.000 0.298 257 H C 2.328 177.645 175.328 -0.017 0.000 1.103 257 H CA 1.432 57.567 56.048 0.145 0.000 1.293 257 H CB -1.016 28.909 29.762 0.271 0.000 1.372 257 H HN 0.123 nan 8.280 nan 0.000 0.501 258 T N 1.058 115.628 114.554 0.027 0.000 2.665 258 T HA -0.113 4.241 4.350 0.007 0.000 0.268 258 T C 2.326 176.961 174.700 -0.108 0.000 1.035 258 T CA 1.292 63.350 62.100 -0.071 0.000 1.151 258 T CB -0.324 68.540 68.868 -0.007 0.000 0.862 258 T HN 0.217 nan 8.240 nan 0.000 0.438 259 I N 0.610 121.071 120.570 -0.183 0.000 2.286 259 I HA -0.188 3.987 4.170 0.007 0.000 0.248 259 I C 2.695 178.764 176.117 -0.079 0.000 1.115 259 I CA 1.365 62.553 61.300 -0.187 0.000 1.392 259 I CB -0.358 37.444 38.000 -0.330 0.000 1.065 259 I HN 0.314 nan 8.210 nan 0.000 0.418 260 Q N 1.567 121.359 119.800 -0.014 0.000 2.046 260 Q HA -0.179 4.166 4.340 0.007 0.000 0.200 260 Q C 2.149 178.170 176.000 0.036 0.000 0.975 260 Q CA 1.818 57.657 55.803 0.060 0.000 0.836 260 Q CB -0.159 28.706 28.738 0.212 0.000 0.896 260 Q HN 0.470 nan 8.270 nan 0.000 0.428 261 I N 0.601 121.161 120.570 -0.017 0.000 2.163 261 I HA -0.303 3.871 4.170 0.007 0.000 0.243 261 I C 2.398 178.459 176.117 -0.093 0.000 1.085 261 I CA 1.006 62.234 61.300 -0.120 0.000 1.347 261 I CB -0.605 37.220 38.000 -0.293 0.000 1.044 261 I HN 0.381 nan 8.210 nan 0.000 0.408 262 A N 0.650 123.447 122.820 -0.038 0.000 1.892 262 A HA -0.307 4.018 4.320 0.007 0.000 0.218 262 A C 1.932 179.545 177.584 0.049 0.000 1.188 262 A CA 2.542 54.627 52.037 0.080 0.000 0.631 262 A CB -0.826 18.272 19.000 0.163 0.000 0.822 262 A HN 0.368 nan 8.150 nan 0.000 0.447 263 D N -0.800 119.601 120.400 0.001 0.000 2.097 263 D HA -0.082 4.562 4.640 0.007 0.000 0.195 263 D C 2.133 178.359 176.300 -0.124 0.000 0.989 263 D CA 1.879 55.863 54.000 -0.027 0.000 0.827 263 D CB -0.578 40.205 40.800 -0.029 0.000 0.966 263 D HN 0.453 nan 8.370 nan 0.000 0.456 264 T N -0.105 114.336 114.554 -0.189 0.000 2.759 264 T HA -0.111 4.243 4.350 0.007 0.000 0.269 264 T C 2.167 176.457 174.700 -0.684 0.000 1.042 264 T CA 0.679 62.525 62.100 -0.423 0.000 1.140 264 T CB -0.407 68.246 68.868 -0.359 0.000 0.864 264 T HN -0.023 nan 8.240 nan 0.000 0.455 265 V N 1.436 121.110 119.914 -0.400 0.000 2.358 265 V HA -0.121 4.003 4.120 0.007 0.000 0.246 265 V C 2.723 178.675 176.094 -0.237 0.000 1.047 265 V CA 1.510 63.616 62.300 -0.323 0.000 1.035 265 V CB -0.474 31.245 31.823 -0.173 0.000 0.658 265 V HN 0.357 nan 8.190 nan 0.000 0.452 266 E N -0.021 120.080 120.200 -0.163 0.000 2.070 266 E HA -0.214 4.140 4.350 0.007 0.000 0.197 266 E C 2.327 178.874 176.600 -0.088 0.000 1.004 266 E CA 1.919 58.259 56.400 -0.100 0.000 0.805 266 E CB -0.936 28.756 29.700 -0.013 0.000 0.744 266 E HN 0.532 nan 8.360 nan 0.000 0.451 267 T N 0.973 115.445 114.554 -0.137 0.000 2.685 267 T HA -0.179 4.175 4.350 0.007 0.000 0.268 267 T C 1.766 176.497 174.700 0.053 0.000 1.034 267 T CA 1.446 63.492 62.100 -0.089 0.000 1.149 267 T CB -0.443 68.328 68.868 -0.161 0.000 0.860 267 T HN 0.208 nan 8.240 nan 0.000 0.449 268 F N 0.908 120.833 119.950 -0.042 0.000 2.113 268 F HA -0.055 4.473 4.527 0.003 0.000 0.297 268 F C 2.832 178.593 175.800 -0.066 0.000 1.103 268 F CA 0.367 58.333 58.000 -0.058 0.000 1.248 268 F CB -0.205 38.748 39.000 -0.078 0.000 0.999 268 F HN -0.060 nan 8.300 nan 0.000 0.475 269 R N 0.561 121.116 120.500 0.092 0.000 2.096 269 R HA -0.219 4.125 4.340 0.007 0.000 0.240 269 R C 1.616 177.926 176.300 0.016 0.000 1.139 269 R CA 2.012 58.118 56.100 0.010 0.000 0.952 269 R CB -0.987 29.279 30.300 -0.058 0.000 0.854 269 R HN 0.275 nan 8.270 nan 0.000 0.436 270 D N 0.502 120.915 120.400 0.021 0.000 2.087 270 D HA -0.103 4.541 4.640 0.007 0.000 0.192 270 D C 2.023 178.344 176.300 0.035 0.000 0.993 270 D CA 1.133 55.146 54.000 0.022 0.000 0.828 270 D CB -0.195 40.616 40.800 0.019 0.000 0.968 270 D HN 0.092 nan 8.370 nan 0.000 0.448 271 I N -0.220 120.387 120.570 0.062 0.000 2.118 271 I HA -0.301 3.873 4.170 0.007 0.000 0.241 271 I C 2.454 178.587 176.117 0.028 0.000 1.070 271 I CA 0.851 62.184 61.300 0.055 0.000 1.327 271 I CB -0.254 37.800 38.000 0.090 0.000 1.034 271 I HN -0.012 nan 8.210 nan 0.000 0.405 272 V N 0.840 120.767 119.914 0.022 0.000 2.407 272 V HA -0.266 3.858 4.120 0.007 0.000 0.248 272 V C 2.603 178.696 176.094 -0.002 0.000 1.055 272 V CA 2.108 64.404 62.300 -0.007 0.000 1.049 272 V CB -0.754 31.053 31.823 -0.026 0.000 0.662 272 V HN 0.635 nan 8.190 nan 0.000 0.455 273 S N 0.966 116.668 115.700 0.003 0.000 2.399 273 S HA -0.124 4.350 4.470 0.007 0.000 0.231 273 S C 2.030 176.637 174.600 0.011 0.000 1.022 273 S CA 1.485 59.688 58.200 0.004 0.000 0.983 273 S CB -0.812 62.388 63.200 0.001 0.000 0.803 273 S HN 0.552 nan 8.310 nan 0.000 0.480 274 G N 1.182 109.991 108.800 0.014 0.000 2.464 274 G HA2 0.042 4.006 3.960 0.007 0.000 0.217 274 G HA3 0.042 4.006 3.960 0.007 0.000 0.217 274 G C 1.244 176.159 174.900 0.025 0.000 1.138 274 G CA 0.476 45.588 45.100 0.019 0.000 0.793 274 G HN 0.411 nan 8.290 nan 0.000 0.539 275 L N 0.089 121.324 121.223 0.020 0.000 2.089 275 L HA -0.076 4.268 4.340 0.007 0.000 0.213 275 L C 2.655 179.554 176.870 0.049 0.000 1.079 275 L CA 1.127 55.982 54.840 0.025 0.000 0.758 275 L CB -0.599 41.461 42.059 0.002 0.000 0.891 275 L HN 0.160 nan 8.230 nan 0.000 0.433 276 L N -0.999 120.247 121.223 0.038 0.000 2.109 276 L HA -0.170 4.174 4.340 0.007 0.000 0.207 276 L C 1.991 178.923 176.870 0.104 0.000 1.086 276 L CA 1.557 56.430 54.840 0.056 0.000 0.760 276 L CB -0.769 41.303 42.059 0.021 0.000 0.910 276 L HN 0.259 nan 8.230 nan 0.000 0.437 277 D N -1.489 118.952 120.400 0.068 0.000 2.219 277 D HA -0.139 4.505 4.640 0.007 0.000 0.205 277 D C 2.275 178.611 176.300 0.061 0.000 0.970 277 D CA 0.977 55.012 54.000 0.059 0.000 0.851 277 D CB 0.018 40.840 40.800 0.036 0.000 0.943 277 D HN 0.145 nan 8.370 nan 0.000 0.488 278 V N 0.130 120.084 119.914 0.067 0.000 2.427 278 V HA -0.247 3.877 4.120 0.007 0.000 0.248 278 V C 1.991 178.132 176.094 0.077 0.000 1.051 278 V CA 1.332 63.666 62.300 0.057 0.000 1.048 278 V CB -0.696 31.158 31.823 0.051 0.000 0.666 278 V HN 0.265 nan 8.190 nan 0.000 0.456 279 Y N 0.299 120.594 120.300 -0.008 0.000 2.220 279 Y HA -0.170 4.383 4.550 0.005 0.000 0.291 279 Y C 2.262 178.157 175.900 -0.008 0.000 1.129 279 Y CA 1.501 59.595 58.100 -0.009 0.000 1.161 279 Y CB -0.124 38.331 38.460 -0.009 0.000 0.997 279 Y HN 0.174 nan 8.280 nan 0.000 0.522 280 L N -0.245 121.074 121.223 0.161 0.000 2.013 280 L HA -0.256 4.088 4.340 0.007 0.000 0.212 280 L C 2.478 179.322 176.870 -0.043 0.000 1.073 280 L CA 2.316 57.196 54.840 0.066 0.000 0.753 280 L CB -0.995 41.115 42.059 0.084 0.000 0.890 280 L HN 0.205 nan 8.230 nan 0.000 0.432 281 S N -1.804 113.879 115.700 -0.029 0.000 2.406 281 S HA -0.146 4.328 4.470 0.007 0.000 0.228 281 S C 2.117 176.668 174.600 -0.080 0.000 1.020 281 S CA 1.138 59.313 58.200 -0.042 0.000 0.965 281 S CB -0.218 62.971 63.200 -0.018 0.000 0.798 281 S HN 0.623 nan 8.310 nan 0.000 0.488 282 S N 0.705 116.331 115.700 -0.122 0.000 2.383 282 S HA -0.037 4.437 4.470 0.007 0.000 0.227 282 S C 1.832 176.309 174.600 -0.205 0.000 1.026 282 S CA 1.068 59.174 58.200 -0.156 0.000 0.981 282 S CB -0.231 62.864 63.200 -0.176 0.000 0.818 282 S HN 0.287 nan 8.310 nan 0.000 0.472 283 V N 1.079 120.814 119.914 -0.298 0.000 2.346 283 V HA -0.035 4.089 4.120 0.007 0.000 0.244 283 V C 2.626 178.640 176.094 -0.133 0.000 1.037 283 V CA 1.937 64.082 62.300 -0.258 0.000 1.029 283 V CB -0.791 30.802 31.823 -0.383 0.000 0.663 283 V HN 0.488 nan 8.190 nan 0.000 0.454 284 S N 0.595 116.235 115.700 -0.099 0.000 2.420 284 S HA -0.249 4.225 4.470 0.007 0.000 0.237 284 S C 1.790 176.359 174.600 -0.053 0.000 1.023 284 S CA 2.010 60.176 58.200 -0.057 0.000 0.991 284 S CB -0.512 62.666 63.200 -0.037 0.000 0.792 284 S HN 0.773 nan 8.310 nan 0.000 0.488 285 N N 0.848 119.510 118.700 -0.064 0.000 2.333 285 N HA 0.028 4.773 4.740 0.007 0.000 0.178 285 N C 1.539 177.015 175.510 -0.056 0.000 1.018 285 N CA 0.891 53.909 53.050 -0.054 0.000 0.882 285 N CB 0.034 38.489 38.487 -0.052 0.000 0.984 285 N HN 0.223 nan 8.380 nan 0.000 0.434 286 K N -0.331 120.027 120.400 -0.071 0.000 1.980 286 K HA -0.026 4.298 4.320 0.007 0.000 0.208 286 K C 1.709 178.278 176.600 -0.053 0.000 1.043 286 K CA 1.501 57.750 56.287 -0.064 0.000 0.938 286 K CB -0.597 31.855 32.500 -0.079 0.000 0.724 286 K HN 0.100 nan 8.250 nan 0.000 0.438 287 T N 1.630 116.152 114.554 -0.054 0.000 2.719 287 T HA -0.298 4.057 4.350 0.007 0.000 0.254 287 T C 1.583 176.261 174.700 -0.036 0.000 1.106 287 T CA 2.300 64.375 62.100 -0.041 0.000 1.146 287 T CB -0.637 68.209 68.868 -0.037 0.000 0.839 287 T HN 0.260 nan 8.240 nan 0.000 0.473 288 N N 0.310 118.988 118.700 -0.037 0.000 2.096 288 N HA -0.129 4.615 4.740 0.007 0.000 0.195 288 N C 1.859 177.345 175.510 -0.039 0.000 1.017 288 N CA 1.859 54.889 53.050 -0.034 0.000 0.870 288 N CB -0.169 38.298 38.487 -0.033 0.000 1.024 288 N HN 0.596 nan 8.380 nan 0.000 0.434 289 E N -0.740 119.435 120.200 -0.041 0.000 2.028 289 E HA -0.074 4.280 4.350 0.007 0.000 0.190 289 E C 1.977 178.550 176.600 -0.045 0.000 0.984 289 E CA 0.959 57.333 56.400 -0.044 0.000 0.800 289 E CB -0.015 29.660 29.700 -0.041 0.000 0.758 289 E HN 0.070 nan 8.360 nan 0.000 0.448 290 V N 1.612 121.503 119.914 -0.038 0.000 2.317 290 V HA -0.345 3.779 4.120 0.007 0.000 0.251 290 V C 2.371 178.443 176.094 -0.035 0.000 1.065 290 V CA 1.555 63.835 62.300 -0.033 0.000 1.049 290 V CB -0.448 31.358 31.823 -0.028 0.000 0.651 290 V HN 0.373 nan 8.190 nan 0.000 0.450 291 M N -0.569 119.010 119.600 -0.036 0.000 2.086 291 M HA -0.185 4.299 4.480 0.007 0.000 0.261 291 M C 2.213 178.482 176.300 -0.052 0.000 1.067 291 M CA 1.898 57.177 55.300 -0.035 0.000 1.116 291 M CB -0.940 31.643 32.600 -0.028 0.000 1.348 291 M HN 0.340 nan 8.290 nan 0.000 0.407 292 K N -0.353 120.005 120.400 -0.069 0.000 2.025 292 K HA -0.074 4.250 4.320 0.007 0.000 0.207 292 K C 2.034 178.544 176.600 -0.149 0.000 1.049 292 K CA 0.985 57.202 56.287 -0.116 0.000 0.933 292 K CB -0.320 32.109 32.500 -0.118 0.000 0.714 292 K HN 0.064 nan 8.250 nan 0.000 0.438 293 V N 2.017 121.869 119.914 -0.103 0.000 2.252 293 V HA -0.285 3.840 4.120 0.007 0.000 0.249 293 V C 2.208 178.264 176.094 -0.063 0.000 1.056 293 V CA 1.735 63.984 62.300 -0.085 0.000 1.022 293 V CB -0.384 31.409 31.823 -0.050 0.000 0.641 293 V HN 0.346 nan 8.190 nan 0.000 0.445 294 L N -0.398 120.799 121.223 -0.044 0.000 2.043 294 L HA -0.241 4.103 4.340 0.007 0.000 0.212 294 L C 2.517 179.373 176.870 -0.024 0.000 1.075 294 L CA 2.398 57.225 54.840 -0.021 0.000 0.752 294 L CB -0.458 41.592 42.059 -0.015 0.000 0.891 294 L HN 0.429 nan 8.230 nan 0.000 0.432 295 T N 0.076 114.596 114.554 -0.056 0.000 2.904 295 T HA -0.125 4.229 4.350 0.007 0.000 0.267 295 T C 1.684 176.331 174.700 -0.088 0.000 1.059 295 T CA 1.502 63.571 62.100 -0.052 0.000 1.137 295 T CB -0.267 68.572 68.868 -0.049 0.000 0.879 295 T HN 0.528 nan 8.240 nan 0.000 0.467 296 I N -0.281 120.157 120.570 -0.220 0.000 2.193 296 I HA 0.048 4.222 4.170 0.007 0.000 0.240 296 I C 2.124 178.211 176.117 -0.051 0.000 1.084 296 I CA 1.138 62.265 61.300 -0.288 0.000 1.365 296 I CB -0.734 36.904 38.000 -0.603 0.000 1.064 296 I HN -0.042 nan 8.210 nan 0.000 0.410 297 I N 1.866 122.438 120.570 0.004 0.000 2.194 297 I HA -0.320 3.854 4.170 0.007 0.000 0.246 297 I C 2.733 178.967 176.117 0.194 0.000 1.093 297 I CA 1.985 63.381 61.300 0.160 0.000 1.355 297 I CB -0.772 37.324 38.000 0.160 0.000 1.046 297 I HN 0.432 nan 8.210 nan 0.000 0.413 298 A N -1.330 121.550 122.820 0.100 0.000 1.858 298 A HA -0.265 4.059 4.320 0.007 0.000 0.216 298 A C 2.500 180.135 177.584 0.085 0.000 1.190 298 A CA 2.498 54.593 52.037 0.097 0.000 0.617 298 A CB -1.337 17.695 19.000 0.054 0.000 0.827 298 A HN 0.397 nan 8.150 nan 0.000 0.443 299 T N -0.176 114.418 114.554 0.066 0.000 2.915 299 T HA -0.070 4.284 4.350 0.007 0.000 0.269 299 T C 1.701 176.413 174.700 0.021 0.000 1.071 299 T CA 1.508 63.649 62.100 0.068 0.000 1.132 299 T CB -0.662 68.298 68.868 0.153 0.000 0.878 299 T HN 0.554 nan 8.240 nan 0.000 0.479 300 I N -3.008 117.535 120.570 -0.045 0.000 2.385 300 I HA 0.202 4.376 4.170 0.007 0.000 0.244 300 I C 1.642 177.630 176.117 -0.215 0.000 1.089 300 I CA 1.006 62.185 61.300 -0.203 0.000 1.410 300 I CB -0.697 37.067 38.000 -0.393 0.000 1.117 300 I HN 0.032 nan 8.210 nan 0.000 0.429 301 F N 0.970 120.945 119.950 0.041 0.000 2.771 301 F HA 0.093 4.624 4.527 0.007 0.000 0.299 301 F C 2.255 178.076 175.800 0.036 0.000 1.177 301 F CA 0.280 58.300 58.000 0.033 0.000 1.450 301 F CB -0.186 38.829 39.000 0.025 0.000 1.114 301 F HN 0.095 nan 8.300 nan 0.000 0.587 302 M N 0.527 120.218 119.600 0.152 0.000 2.171 302 M HA 0.000 4.484 4.480 0.007 0.000 0.260 302 M C -0.228 176.141 176.300 0.114 0.000 1.087 302 M CA 1.343 56.709 55.300 0.110 0.000 1.154 302 M CB -2.105 30.529 32.600 0.057 0.000 1.331 302 M HN -0.088 nan 8.290 nan 0.000 0.431 303 P HA -0.076 nan 4.420 nan 0.000 0.219 303 P C 1.906 179.308 177.300 0.171 0.000 1.150 303 P CA 1.175 64.351 63.100 0.126 0.000 0.814 303 P CB -0.150 31.576 31.700 0.042 0.000 0.787 304 L N -0.430 120.855 121.223 0.103 0.000 2.012 304 L HA -0.132 4.212 4.340 0.007 0.000 0.210 304 L C 2.429 179.359 176.870 0.100 0.000 1.073 304 L CA 2.105 56.999 54.840 0.089 0.000 0.748 304 L CB -1.752 40.366 42.059 0.098 0.000 0.891 304 L HN 0.036 nan 8.230 nan 0.000 0.431 305 T N -0.363 114.278 114.554 0.145 0.000 2.962 305 T HA -0.187 4.167 4.350 0.007 0.000 0.270 305 T C 1.473 176.228 174.700 0.092 0.000 1.088 305 T CA 1.105 63.271 62.100 0.109 0.000 1.127 305 T CB -0.271 68.670 68.868 0.122 0.000 0.883 305 T HN 0.310 nan 8.240 nan 0.000 0.493 306 F N 2.338 122.276 119.950 -0.021 0.000 2.149 306 F HA 0.060 4.591 4.527 0.007 0.000 0.294 306 F C 1.970 177.703 175.800 -0.112 0.000 1.095 306 F CA 0.827 58.796 58.000 -0.053 0.000 1.276 306 F CB -0.284 38.690 39.000 -0.045 0.000 1.023 306 F HN 0.172 nan 8.300 nan 0.000 0.480 307 I N -0.314 120.009 120.570 -0.412 0.000 2.353 307 I HA 0.003 4.178 4.170 0.007 0.000 0.248 307 I C 2.303 178.058 176.117 -0.602 0.000 1.119 307 I CA 1.415 62.334 61.300 -0.635 0.000 1.417 307 I CB -1.389 36.438 38.000 -0.289 0.000 1.078 307 I HN 0.126 nan 8.210 nan 0.000 0.421 308 A N 1.526 124.164 122.820 -0.304 0.000 2.125 308 A HA 0.044 4.368 4.320 0.007 0.000 0.219 308 A C 2.260 179.722 177.584 -0.202 0.000 1.156 308 A CA 1.520 53.447 52.037 -0.182 0.000 0.671 308 A CB -1.223 17.755 19.000 -0.037 0.000 0.794 308 A HN 0.614 nan 8.150 nan 0.000 0.459 309 G N 0.300 108.921 108.800 -0.298 0.000 2.595 309 G HA2 0.093 4.057 3.960 0.007 0.000 0.213 309 G HA3 0.093 4.057 3.960 0.007 0.000 0.213 309 G C 1.332 176.058 174.900 -0.290 0.000 1.141 309 G CA 0.590 45.562 45.100 -0.212 0.000 0.806 309 G HN 0.789 nan 8.290 nan 0.000 0.530 310 I N -2.472 117.747 120.570 -0.585 0.000 3.164 310 I HA 0.097 4.271 4.170 0.007 0.000 0.278 310 I C -0.108 175.875 176.117 -0.223 0.000 1.320 310 I CA 0.240 61.232 61.300 -0.513 0.000 1.422 310 I CB -0.301 37.280 38.000 -0.699 0.000 1.066 310 I HN -0.072 nan 8.210 nan 0.000 0.503 311 Y N 2.586 122.826 120.300 -0.101 0.000 2.841 311 Y HA 0.783 5.338 4.550 0.007 0.000 0.329 311 Y C 0.687 176.570 175.900 -0.028 0.000 1.062 311 Y CA -1.427 56.644 58.100 -0.049 0.000 1.281 311 Y CB 0.461 38.904 38.460 -0.028 0.000 1.147 311 Y HN 0.186 nan 8.280 nan 0.000 0.521 328 P HA 0.113 nan 4.420 nan 0.000 0.245 328 P C 1.077 178.342 177.300 -0.058 0.000 1.212 328 P CA 1.099 64.168 63.100 -0.052 0.000 0.774 328 P CB 0.694 32.454 31.700 0.101 0.000 0.999 329 V N -0.601 119.297 119.914 -0.027 0.000 3.052 329 V HA -0.082 4.042 4.120 0.007 0.000 0.254 329 V C 2.514 178.589 176.094 -0.031 0.000 1.100 329 V CA 0.886 63.175 62.300 -0.017 0.000 1.112 329 V CB -0.237 31.591 31.823 0.009 0.000 0.738 329 V HN -0.047 nan 8.190 nan 0.000 0.469 330 V N -0.119 119.761 119.914 -0.057 0.000 2.255 330 V HA -0.199 3.926 4.120 0.007 0.000 0.243 330 V C 2.312 178.341 176.094 -0.107 0.000 1.038 330 V CA 1.874 64.146 62.300 -0.046 0.000 1.008 330 V CB -0.388 31.451 31.823 0.025 0.000 0.645 330 V HN 0.411 nan 8.190 nan 0.000 0.449 331 L N 0.156 121.249 121.223 -0.217 0.000 2.089 331 L HA -0.256 4.088 4.340 0.007 0.000 0.213 331 L C 2.623 179.438 176.870 -0.092 0.000 1.079 331 L CA 1.744 56.477 54.840 -0.178 0.000 0.758 331 L CB -0.699 41.210 42.059 -0.249 0.000 0.891 331 L HN 0.410 nan 8.230 nan 0.000 0.433 332 A N -0.785 121.990 122.820 -0.074 0.000 1.929 332 A HA -0.107 4.217 4.320 0.007 0.000 0.216 332 A C 2.273 179.837 177.584 -0.034 0.000 1.176 332 A CA 1.426 53.439 52.037 -0.041 0.000 0.628 332 A CB -0.628 18.355 19.000 -0.028 0.000 0.816 332 A HN 0.200 nan 8.150 nan 0.000 0.444 333 V N 0.197 120.091 119.914 -0.033 0.000 2.515 333 V HA -0.272 3.852 4.120 0.007 0.000 0.250 333 V C 2.540 178.615 176.094 -0.032 0.000 1.058 333 V CA 1.977 64.261 62.300 -0.026 0.000 1.064 333 V CB -0.712 31.101 31.823 -0.016 0.000 0.675 333 V HN 0.561 nan 8.190 nan 0.000 0.461 334 M N 0.088 119.665 119.600 -0.038 0.000 2.374 334 M HA -0.017 4.467 4.480 0.007 0.000 0.264 334 M C 2.095 178.373 176.300 -0.038 0.000 1.067 334 M CA 1.718 56.996 55.300 -0.037 0.000 1.103 334 M CB -0.581 31.998 32.600 -0.035 0.000 1.402 334 M HN 0.480 nan 8.290 nan 0.000 0.444 335 G N -0.623 108.156 108.800 -0.034 0.000 2.595 335 G HA2 0.024 3.988 3.960 0.007 0.000 0.213 335 G HA3 0.024 3.988 3.960 0.007 0.000 0.213 335 G C 1.489 176.370 174.900 -0.032 0.000 1.141 335 G CA 0.003 45.086 45.100 -0.029 0.000 0.806 335 G HN 0.231 nan 8.290 nan 0.000 0.530 336 V N 2.183 122.077 119.914 -0.033 0.000 2.270 336 V HA -0.120 4.004 4.120 0.007 0.000 0.245 336 V C 2.673 178.738 176.094 -0.047 0.000 1.043 336 V CA 1.831 64.111 62.300 -0.034 0.000 1.014 336 V CB -0.351 31.455 31.823 -0.029 0.000 0.645 336 V HN 0.598 nan 8.190 nan 0.000 0.447 337 I N -1.223 119.316 120.570 -0.053 0.000 3.444 337 I HA 0.127 4.301 4.170 0.007 0.000 0.287 337 I C 1.972 178.037 176.117 -0.087 0.000 1.302 337 I CA 1.281 62.538 61.300 -0.072 0.000 1.368 337 I CB -0.404 37.557 38.000 -0.065 0.000 1.048 337 I HN 0.126 nan 8.210 nan 0.000 0.487 338 A N 0.947 123.721 122.820 -0.077 0.000 2.044 338 A HA 0.197 4.521 4.320 0.007 0.000 0.213 338 A C 2.139 179.685 177.584 -0.063 0.000 1.169 338 A CA 0.831 52.813 52.037 -0.091 0.000 0.724 338 A CB -0.298 18.645 19.000 -0.095 0.000 0.840 338 A HN 0.313 nan 8.150 nan 0.000 0.463 339 V N 0.675 120.561 119.914 -0.048 0.000 3.354 339 V HA -0.050 4.074 4.120 0.007 0.000 0.258 339 V C 2.125 178.196 176.094 -0.038 0.000 1.159 339 V CA 1.167 63.450 62.300 -0.029 0.000 1.125 339 V CB -0.388 31.425 31.823 -0.017 0.000 0.774 339 V HN 0.742 nan 8.190 nan 0.000 0.464 340 I N -3.402 117.129 120.570 -0.065 0.000 3.111 340 I HA -0.036 4.139 4.170 0.007 0.000 0.272 340 I C 2.179 178.207 176.117 -0.148 0.000 1.268 340 I CA 1.036 62.283 61.300 -0.088 0.000 1.467 340 I CB -0.269 37.672 38.000 -0.098 0.000 1.087 340 I HN 0.088 nan 8.210 nan 0.000 0.467 341 M N 1.362 120.868 119.600 -0.157 0.000 2.102 341 M HA -0.018 4.466 4.480 0.007 0.000 0.259 341 M C 2.504 178.710 176.300 -0.156 0.000 1.083 341 M CA 1.411 56.565 55.300 -0.244 0.000 1.141 341 M CB -1.175 31.367 32.600 -0.096 0.000 1.318 341 M HN 0.165 nan 8.290 nan 0.000 0.421 342 V N 0.023 119.958 119.914 0.036 0.000 2.568 342 V HA -0.147 3.977 4.120 0.007 0.000 0.253 342 V C 1.487 177.629 176.094 0.079 0.000 1.072 342 V CA 0.901 63.283 62.300 0.137 0.000 1.084 342 V CB -0.583 31.298 31.823 0.097 0.000 0.676 342 V HN 0.194 nan 8.190 nan 0.000 0.469 343 V N 0.075 120.001 119.914 0.021 0.000 2.306 343 V HA 0.244 4.368 4.120 0.007 0.000 0.286 343 V C 0.204 176.314 176.094 0.028 0.000 1.404 343 V CA 0.274 62.584 62.300 0.018 0.000 1.467 343 V CB -0.626 31.202 31.823 0.008 0.000 1.459 343 V HN 0.658 nan 8.190 nan 0.000 0.518 344 Y N 0.294 120.475 120.300 -0.198 0.000 2.498 344 Y HA 0.216 4.770 4.550 0.007 0.000 0.298 344 Y C 0.913 176.648 175.900 -0.275 0.000 0.994 344 Y CA 0.004 57.932 58.100 -0.287 0.000 0.958 344 Y CB 0.184 38.376 38.460 -0.447 0.000 1.402 344 Y HN 0.271 nan 8.280 nan 0.000 0.581 345 F N 1.685 121.681 119.950 0.077 0.000 2.696 345 F HA 0.285 4.816 4.527 0.007 0.000 0.296 345 F C 1.205 176.983 175.800 -0.038 0.000 1.181 345 F CA 0.157 58.146 58.000 -0.018 0.000 1.411 345 F CB 0.316 39.344 39.000 0.047 0.000 1.014 345 F HN -0.116 nan 8.300 nan 0.000 0.512 346 K N 1.135 121.568 120.400 0.055 0.000 2.438 346 K HA 0.125 4.449 4.320 0.007 0.000 0.205 346 K C 0.278 176.859 176.600 -0.033 0.000 1.033 346 K CA 0.079 56.379 56.287 0.022 0.000 1.089 346 K CB 0.210 32.723 32.500 0.022 0.000 0.857 346 K HN -0.002 nan 8.250 nan 0.000 0.522 347 K N 0.698 121.043 120.400 -0.093 0.000 3.271 347 K HA 0.181 4.505 4.320 0.007 0.000 0.192 347 K C -0.662 175.844 176.600 -0.157 0.000 1.108 347 K CA -0.174 56.028 56.287 -0.142 0.000 0.902 347 K CB 0.091 32.464 32.500 -0.210 0.000 0.889 347 K HN 0.034 nan 8.250 nan 0.000 0.520 348 K N 0.193 120.553 120.400 -0.066 0.000 5.850 348 K HA -0.065 4.259 4.320 0.007 0.000 0.780 348 K C -1.420 175.185 176.600 0.008 0.000 0.900 348 K CA -0.531 55.737 56.287 -0.032 0.000 1.094 348 K CB 0.064 32.544 32.500 -0.034 0.000 2.100 348 K HN 0.123 nan 8.250 nan 0.000 1.069 349 K N 0.000 120.414 120.400 0.024 0.000 2.780 349 K HA 0.000 4.324 4.320 0.007 0.000 0.191 349 K CA 0.000 56.288 56.287 0.002 0.000 0.838 349 K CB 0.000 32.511 32.500 0.019 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543