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 3lqb_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALIcEDKScF WKKNANNIVE VPYVVSGEFS INDKSVIANA ISIFHAQTcI DATA SEQUENCE RFVPRSIQAD YLSIENKDGc YSAIGRTGGK QVVSLNRKGc VYSGIAQHEL DATA SEQUENCE NHALGFYHEQ SRSDRDQYVR INWNNISPGM AYNFLKQKTN NQNTPYDYGS DATA SEQUENCE LMHYGKTAFA IQPGLETITP IPDENVQIGQ RQGLSKIDIL RINKLYGc 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 2 A CB 0.000 18.863 19.000 -0.229 0.000 0.831 3 L N 1.254 122.392 121.223 -0.141 0.000 2.529 3 L HA 0.344 4.807 4.340 0.205 0.000 0.287 3 L C -0.105 176.849 176.870 0.139 0.000 1.241 3 L CA 0.677 55.490 54.840 -0.045 0.000 0.857 3 L CB -0.128 41.803 42.059 -0.212 0.000 1.113 3 L HN 0.456 nan 8.230 nan 0.000 0.504 4 I N 4.878 125.524 120.570 0.127 0.000 2.315 4 I HA 0.265 4.558 4.170 0.205 0.000 0.291 4 I C -0.506 175.622 176.117 0.018 0.000 1.006 4 I CA -0.360 60.998 61.300 0.098 0.000 1.265 4 I CB 0.508 38.559 38.000 0.085 0.000 1.387 4 I HN 0.767 nan 8.210 nan 0.000 0.475 5 c N 2.427 121.040 118.600 0.020 0.000 3.102 5 c HA 0.260 4.952 4.570 0.205 0.000 0.363 5 c C 1.020 175.113 174.090 0.005 0.000 1.048 5 c CA -0.926 55.360 56.329 -0.071 0.000 1.330 5 c CB 0.197 42.540 42.510 -0.278 0.000 1.771 5 c HN 1.007 nan 8.230 nan 0.000 0.526 6 E N 2.348 122.553 120.200 0.008 0.000 2.108 6 E HA -0.331 4.142 4.350 0.205 0.000 0.203 6 E C 1.681 178.293 176.600 0.020 0.000 1.022 6 E CA 2.616 59.029 56.400 0.021 0.000 0.823 6 E CB 0.194 29.898 29.700 0.007 0.000 0.744 6 E HN 0.934 nan 8.360 nan 0.000 0.456 7 D N -0.466 119.930 120.400 -0.006 0.000 2.363 7 D HA -0.111 4.652 4.640 0.205 0.000 0.226 7 D C 0.259 176.563 176.300 0.008 0.000 1.020 7 D CA 0.609 54.605 54.000 -0.007 0.000 0.892 7 D CB -0.113 40.670 40.800 -0.027 0.000 0.900 7 D HN 0.272 nan 8.370 nan 0.000 0.531 8 K N -1.234 119.188 120.400 0.036 0.000 3.446 8 K HA -0.216 4.227 4.320 0.205 0.000 0.312 8 K C 1.259 177.848 176.600 -0.017 0.000 1.329 8 K CA 0.900 57.273 56.287 0.144 0.000 0.935 8 K CB -2.192 30.417 32.500 0.182 0.000 1.281 8 K HN 0.333 nan 8.250 nan 0.000 0.457 9 S N -0.160 115.458 115.700 -0.136 0.000 2.447 9 S HA -0.156 4.436 4.470 0.205 0.000 0.233 9 S C 1.917 176.318 174.600 -0.332 0.000 1.006 9 S CA 0.888 58.978 58.200 -0.182 0.000 0.957 9 S CB -0.468 62.642 63.200 -0.149 0.000 0.773 9 S HN 0.588 nan 8.310 nan 0.000 0.507 10 c N 0.003 118.263 118.600 -0.566 0.000 2.613 10 c HA 0.579 5.272 4.570 0.205 0.000 0.273 10 c C 0.072 173.606 174.090 -0.927 0.000 1.304 10 c CA -1.389 54.483 56.329 -0.762 0.000 1.702 10 c CB -2.256 39.754 42.510 -0.834 0.000 1.792 10 c HN 0.321 nan 8.230 nan 0.000 0.588 11 F N -1.272 118.547 119.950 -0.217 0.000 2.575 11 F HA 0.605 5.254 4.527 0.204 0.000 0.330 11 F C -0.042 175.682 175.800 -0.126 0.000 1.056 11 F CA -1.610 56.316 58.000 -0.124 0.000 0.964 11 F CB 0.240 39.164 39.000 -0.127 0.000 1.258 11 F HN 0.079 nan 8.300 nan 0.000 0.484 12 W N 1.170 122.741 121.300 0.452 0.000 2.238 12 W HA 0.442 5.195 4.660 0.155 0.000 0.321 12 W C 0.192 176.861 176.519 0.251 0.000 1.293 12 W CA -0.440 57.049 57.345 0.240 0.000 1.204 12 W CB 0.361 29.860 29.460 0.066 0.000 1.167 12 W HN 0.105 nan 8.180 nan 0.000 0.553 13 K N 2.297 122.886 120.400 0.314 0.000 2.258 13 K HA 0.199 4.642 4.320 0.205 0.000 0.264 13 K C -0.218 176.497 176.600 0.191 0.000 1.007 13 K CA -0.820 55.594 56.287 0.212 0.000 0.941 13 K CB 1.038 33.617 32.500 0.132 0.000 0.966 13 K HN 0.444 nan 8.250 nan 0.000 0.480 14 K N 1.711 122.200 120.400 0.149 0.000 2.244 14 K HA 0.247 4.690 4.320 0.205 0.000 0.260 14 K C -0.018 176.620 176.600 0.063 0.000 0.951 14 K CA -0.704 55.644 56.287 0.101 0.000 0.826 14 K CB 0.735 33.306 32.500 0.118 0.000 1.108 14 K HN 0.758 nan 8.250 nan 0.000 0.433 15 N N 2.372 121.094 118.700 0.036 0.000 2.405 15 N HA 0.123 4.985 4.740 0.205 0.000 0.269 15 N C 0.433 175.954 175.510 0.018 0.000 1.249 15 N CA -0.103 52.961 53.050 0.024 0.000 0.974 15 N CB 0.554 39.047 38.487 0.010 0.000 1.204 15 N HN 0.468 nan 8.380 nan 0.000 0.565 16 A N -0.672 122.155 122.820 0.012 0.000 2.209 16 A HA -0.032 4.410 4.320 0.205 0.000 0.212 16 A C 0.887 178.473 177.584 0.004 0.000 1.158 16 A CA 0.596 52.639 52.037 0.009 0.000 0.742 16 A CB -1.144 17.860 19.000 0.008 0.000 0.790 16 A HN 0.816 nan 8.150 nan 0.000 0.472 17 N N -0.170 118.530 118.700 -0.001 0.000 2.322 17 N HA 0.024 4.887 4.740 0.205 0.000 0.194 17 N C 0.216 175.722 175.510 -0.008 0.000 1.126 17 N CA 0.193 53.238 53.050 -0.007 0.000 0.845 17 N CB 0.101 38.578 38.487 -0.016 0.000 0.976 17 N HN 0.402 nan 8.380 nan 0.000 0.475 18 N N 0.892 119.593 118.700 0.001 0.000 2.754 18 N HA -0.149 4.714 4.740 0.205 0.000 0.248 18 N C -1.527 173.978 175.510 -0.008 0.000 1.093 18 N CA 0.549 53.603 53.050 0.006 0.000 0.699 18 N CB -0.886 37.605 38.487 0.007 0.000 1.016 18 N HN 0.156 nan 8.380 nan 0.000 0.552 19 I N 0.449 121.006 120.570 -0.021 0.000 2.498 19 I HA 0.323 4.616 4.170 0.205 0.000 0.290 19 I C 0.175 176.255 176.117 -0.062 0.000 1.032 19 I CA -0.906 60.358 61.300 -0.058 0.000 1.073 19 I CB 1.954 39.908 38.000 -0.078 0.000 1.251 19 I HN -0.165 nan 8.210 nan 0.000 0.426 20 V N 6.225 126.067 119.914 -0.120 0.000 2.320 20 V HA 0.213 4.455 4.120 0.205 0.000 0.265 20 V C 0.403 176.355 176.094 -0.237 0.000 1.048 20 V CA -0.658 61.553 62.300 -0.150 0.000 0.865 20 V CB 0.275 31.924 31.823 -0.290 0.000 1.043 20 V HN 0.625 nan 8.190 nan 0.000 0.474 21 E N 3.597 123.712 120.200 -0.141 0.000 2.152 21 E HA 0.339 4.812 4.350 0.205 0.000 0.285 21 E C -0.826 175.642 176.600 -0.220 0.000 1.043 21 E CA -0.310 55.990 56.400 -0.166 0.000 0.839 21 E CB 1.669 31.329 29.700 -0.065 0.000 1.069 21 E HN 0.463 nan 8.360 nan 0.000 0.399 22 V N 6.464 126.111 119.914 -0.446 0.000 2.293 22 V HA 0.244 4.487 4.120 0.205 0.000 0.275 22 V C -2.234 173.720 176.094 -0.234 0.000 1.021 22 V CA -2.082 59.809 62.300 -0.682 0.000 0.815 22 V CB 0.844 31.915 31.823 -1.254 0.000 1.025 22 V HN 0.540 nan 8.190 nan 0.000 0.448 23 P HA 0.443 nan 4.420 nan 0.000 0.277 23 P C -1.323 176.125 177.300 0.246 0.000 1.240 23 P CA -0.168 62.984 63.100 0.086 0.000 0.798 23 P CB 0.538 32.286 31.700 0.081 0.000 0.979 24 Y N -0.173 120.175 120.300 0.080 0.000 2.597 24 Y HA 0.728 5.395 4.550 0.195 0.000 0.340 24 Y C -1.361 174.595 175.900 0.092 0.000 1.097 24 Y CA -1.606 56.570 58.100 0.126 0.000 1.037 24 Y CB 0.844 39.339 38.460 0.058 0.000 1.305 24 Y HN 0.317 nan 8.280 nan 0.000 0.463 25 V N -0.052 119.968 119.914 0.176 0.000 3.001 25 V HA 0.932 5.175 4.120 0.205 0.000 0.314 25 V C -1.382 174.835 176.094 0.204 0.000 1.099 25 V CA -1.151 61.192 62.300 0.071 0.000 0.989 25 V CB 1.445 33.329 31.823 0.101 0.000 1.040 25 V HN 0.821 nan 8.190 nan 0.000 0.434 26 V N 2.199 122.201 119.914 0.147 0.000 2.588 26 V HA 0.540 4.783 4.120 0.205 0.000 0.304 26 V C 0.506 176.727 176.094 0.212 0.000 1.042 26 V CA -0.140 62.254 62.300 0.157 0.000 0.877 26 V CB 1.693 33.570 31.823 0.090 0.000 0.996 26 V HN 1.226 nan 8.190 nan 0.000 0.425 27 S N 3.455 119.354 115.700 0.331 0.000 2.563 27 S HA 0.153 4.746 4.470 0.205 0.000 0.284 27 S C 1.582 176.322 174.600 0.235 0.000 1.331 27 S CA 0.401 58.760 58.200 0.265 0.000 1.047 27 S CB 1.059 64.406 63.200 0.244 0.000 0.859 27 S HN 1.148 nan 8.310 nan 0.000 0.514 28 G N 2.650 111.517 108.800 0.112 0.000 2.498 28 G HA2 -0.113 3.970 3.960 0.205 0.000 0.219 28 G HA3 -0.113 3.970 3.960 0.205 0.000 0.219 28 G C 1.100 176.015 174.900 0.025 0.000 1.119 28 G CA 0.534 45.676 45.100 0.071 0.000 0.766 28 G HN 0.886 nan 8.290 nan 0.000 0.552 29 E N -0.582 119.585 120.200 -0.054 0.000 2.204 29 E HA -0.022 4.451 4.350 0.205 0.000 0.194 29 E C -0.046 176.410 176.600 -0.241 0.000 0.989 29 E CA -0.031 56.254 56.400 -0.192 0.000 0.824 29 E CB -0.039 29.458 29.700 -0.338 0.000 0.756 29 E HN 0.445 nan 8.360 nan 0.000 0.477 30 F N 1.552 121.496 119.950 -0.009 0.000 2.484 30 F HA 0.006 4.649 4.527 0.193 0.000 0.360 30 F C 1.254 177.043 175.800 -0.018 0.000 1.101 30 F CA -0.534 57.455 58.000 -0.019 0.000 1.251 30 F CB 0.677 39.666 39.000 -0.018 0.000 1.132 30 F HN -0.175 nan 8.300 nan 0.000 0.570 31 S N 2.879 118.668 115.700 0.149 0.000 2.655 31 S HA 0.221 4.813 4.470 0.205 0.000 0.265 31 S C 1.095 175.738 174.600 0.072 0.000 1.240 31 S CA -0.685 57.560 58.200 0.074 0.000 0.986 31 S CB 0.816 64.038 63.200 0.036 0.000 0.985 31 S HN 0.618 nan 8.310 nan 0.000 0.562 32 I N 1.351 121.945 120.570 0.039 0.000 2.226 32 I HA -0.156 4.137 4.170 0.205 0.000 0.245 32 I C 1.805 177.930 176.117 0.014 0.000 1.100 32 I CA 1.596 62.911 61.300 0.026 0.000 1.374 32 I CB -0.750 37.259 38.000 0.016 0.000 1.057 32 I HN 0.654 nan 8.210 nan 0.000 0.413 33 N N 0.877 119.583 118.700 0.009 0.000 2.142 33 N HA -0.168 4.694 4.740 0.205 0.000 0.186 33 N C 1.521 177.023 175.510 -0.014 0.000 1.023 33 N CA 1.548 54.594 53.050 -0.006 0.000 0.852 33 N CB -0.580 37.900 38.487 -0.012 0.000 0.998 33 N HN 0.395 nan 8.380 nan 0.000 0.424 34 D N 1.010 121.419 120.400 0.014 0.000 2.123 34 D HA -0.114 4.649 4.640 0.205 0.000 0.196 34 D C 1.685 177.955 176.300 -0.050 0.000 0.992 34 D CA 1.016 55.024 54.000 0.014 0.000 0.833 34 D CB -0.080 40.833 40.800 0.189 0.000 0.954 34 D HN 0.343 nan 8.370 nan 0.000 0.455 35 K N 0.425 120.812 120.400 -0.022 0.000 2.148 35 K HA -0.008 4.435 4.320 0.205 0.000 0.204 35 K C 2.268 178.832 176.600 -0.060 0.000 1.050 35 K CA 0.711 56.967 56.287 -0.052 0.000 0.942 35 K CB 0.038 32.537 32.500 -0.002 0.000 0.724 35 K HN -0.047 nan 8.250 nan 0.000 0.446 36 S N 0.729 116.404 115.700 -0.042 0.000 2.383 36 S HA -0.086 4.507 4.470 0.205 0.000 0.227 36 S C 2.072 176.634 174.600 -0.064 0.000 1.026 36 S CA 0.869 59.043 58.200 -0.043 0.000 0.981 36 S CB -0.089 63.094 63.200 -0.027 0.000 0.818 36 S HN 0.036 nan 8.310 nan 0.000 0.472 37 V N 2.124 121.992 119.914 -0.077 0.000 2.343 37 V HA -0.153 4.090 4.120 0.205 0.000 0.247 37 V C 2.037 178.057 176.094 -0.123 0.000 1.051 37 V CA 1.478 63.724 62.300 -0.090 0.000 1.036 37 V CB -0.640 31.119 31.823 -0.105 0.000 0.654 37 V HN 0.451 nan 8.190 nan 0.000 0.451 38 I N 0.519 120.988 120.570 -0.167 0.000 2.226 38 I HA -0.243 4.050 4.170 0.205 0.000 0.245 38 I C 2.657 178.638 176.117 -0.226 0.000 1.100 38 I CA 1.502 62.660 61.300 -0.238 0.000 1.374 38 I CB -0.591 37.226 38.000 -0.305 0.000 1.057 38 I HN 0.286 nan 8.210 nan 0.000 0.413 39 A N 0.944 123.670 122.820 -0.157 0.000 1.933 39 A HA -0.215 4.228 4.320 0.205 0.000 0.218 39 A C 2.055 179.564 177.584 -0.125 0.000 1.175 39 A CA 1.889 53.847 52.037 -0.132 0.000 0.628 39 A CB -0.646 18.314 19.000 -0.067 0.000 0.814 39 A HN 0.407 nan 8.150 nan 0.000 0.444 40 N N 0.593 119.235 118.700 -0.098 0.000 2.120 40 N HA -0.121 4.742 4.740 0.205 0.000 0.188 40 N C 1.907 177.366 175.510 -0.085 0.000 1.024 40 N CA 1.666 54.671 53.050 -0.075 0.000 0.852 40 N CB -0.656 37.798 38.487 -0.055 0.000 1.003 40 N HN 0.469 nan 8.380 nan 0.000 0.424 41 A N 1.309 124.068 122.820 -0.102 0.000 1.877 41 A HA -0.080 4.363 4.320 0.205 0.000 0.216 41 A C 2.359 179.928 177.584 -0.025 0.000 1.186 41 A CA 1.025 53.018 52.037 -0.072 0.000 0.620 41 A CB -0.786 18.157 19.000 -0.096 0.000 0.822 41 A HN 0.230 nan 8.150 nan 0.000 0.443 42 I N -0.110 120.349 120.570 -0.184 0.000 2.208 42 I HA -0.256 4.036 4.170 0.205 0.000 0.245 42 I C 2.624 178.599 176.117 -0.237 0.000 1.097 42 I CA 1.484 62.620 61.300 -0.273 0.000 1.363 42 I CB -0.280 37.432 38.000 -0.479 0.000 1.051 42 I HN 0.233 nan 8.210 nan 0.000 0.413 43 S N 0.660 116.247 115.700 -0.189 0.000 2.400 43 S HA -0.131 4.461 4.470 0.205 0.000 0.232 43 S C 1.945 176.544 174.600 -0.002 0.000 1.025 43 S CA 1.023 59.164 58.200 -0.098 0.000 0.993 43 S CB -0.170 63.000 63.200 -0.051 0.000 0.808 43 S HN 0.287 nan 8.310 nan 0.000 0.478 44 I N 0.729 121.282 120.570 -0.028 0.000 2.179 44 I HA -0.115 4.178 4.170 0.205 0.000 0.242 44 I C 1.897 177.976 176.117 -0.062 0.000 1.088 44 I CA 1.340 62.584 61.300 -0.093 0.000 1.357 44 I CB -1.653 36.215 38.000 -0.221 0.000 1.051 44 I HN 0.254 nan 8.210 nan 0.000 0.409 45 F N 0.896 120.861 119.950 0.025 0.000 2.134 45 F HA -0.198 4.456 4.527 0.212 0.000 0.299 45 F C 2.744 178.661 175.800 0.195 0.000 1.097 45 F CA 1.560 59.633 58.000 0.122 0.000 1.264 45 F CB -0.987 38.174 39.000 0.268 0.000 1.001 45 F HN 0.217 nan 8.300 nan 0.000 0.479 46 H N -0.955 118.255 119.070 0.233 0.000 2.421 46 H HA -0.065 4.613 4.556 0.203 0.000 0.298 46 H C 2.257 177.623 175.328 0.064 0.000 1.087 46 H CA 0.482 56.602 56.048 0.120 0.000 1.330 46 H CB -0.057 29.766 29.762 0.101 0.000 1.388 46 H HN 0.310 nan 8.280 nan 0.000 0.526 47 A N 0.422 123.344 122.820 0.170 0.000 2.014 47 A HA -0.087 4.356 4.320 0.205 0.000 0.218 47 A C 1.835 179.448 177.584 0.048 0.000 1.163 47 A CA 1.112 53.196 52.037 0.079 0.000 0.652 47 A CB 0.188 19.212 19.000 0.039 0.000 0.808 47 A HN 0.418 nan 8.150 nan 0.000 0.449 48 Q N -1.132 118.698 119.800 0.049 0.000 2.113 48 Q HA 0.124 4.587 4.340 0.205 0.000 0.225 48 Q C -0.162 175.858 176.000 0.033 0.000 0.786 48 Q CA 0.618 56.432 55.803 0.019 0.000 0.989 48 Q CB 1.179 29.904 28.738 -0.022 0.000 1.174 48 Q HN 0.689 nan 8.270 nan 0.000 0.470 49 T N -3.456 111.139 114.554 0.069 0.000 2.812 49 T HA 0.231 4.704 4.350 0.205 0.000 0.294 49 T C 0.697 175.424 174.700 0.044 0.000 1.159 49 T CA -0.633 61.510 62.100 0.072 0.000 1.008 49 T CB 1.245 70.188 68.868 0.126 0.000 1.289 49 T HN 0.200 nan 8.240 nan 0.000 0.514 50 c N 0.978 119.589 118.600 0.018 0.000 2.625 50 c HA 0.553 5.246 4.570 0.205 0.000 0.285 50 c C 0.526 174.550 174.090 -0.109 0.000 1.279 50 c CA -0.971 55.339 56.329 -0.032 0.000 1.698 50 c CB -2.037 40.468 42.510 -0.009 0.000 1.821 50 c HN 0.665 nan 8.230 nan 0.000 0.600 51 I N 2.633 123.131 120.570 -0.120 0.000 2.441 51 I HA 0.408 4.701 4.170 0.205 0.000 0.287 51 I C 0.134 176.087 176.117 -0.274 0.000 1.049 51 I CA 0.338 61.463 61.300 -0.292 0.000 1.381 51 I CB 0.267 38.064 38.000 -0.337 0.000 1.409 51 I HN 0.311 nan 8.210 nan 0.000 0.523 52 R N 6.192 126.448 120.500 -0.406 0.000 2.451 52 R HA 0.404 4.867 4.340 0.205 0.000 0.307 52 R C -1.191 174.939 176.300 -0.283 0.000 0.965 52 R CA -0.720 55.166 56.100 -0.356 0.000 0.865 52 R CB 1.289 31.368 30.300 -0.369 0.000 1.174 52 R HN 0.259 nan 8.270 nan 0.000 0.455 53 F N 2.777 122.864 119.950 0.228 0.000 2.445 53 F HA 0.244 4.887 4.527 0.193 0.000 0.359 53 F C 0.992 176.970 175.800 0.296 0.000 1.101 53 F CA -0.491 57.563 58.000 0.089 0.000 1.177 53 F CB 1.098 39.985 39.000 -0.188 0.000 1.110 53 F HN 0.140 nan 8.300 nan 0.000 0.522 54 V N 2.201 122.340 119.914 0.374 0.000 2.735 54 V HA 0.665 4.907 4.120 0.205 0.000 0.310 54 V C -2.866 173.181 176.094 -0.079 0.000 1.061 54 V CA -3.305 59.101 62.300 0.176 0.000 0.913 54 V CB 1.813 33.653 31.823 0.028 0.000 1.005 54 V HN 0.372 nan 8.190 nan 0.000 0.428 55 P HA 0.132 nan 4.420 nan 0.000 0.264 55 P C -0.332 176.781 177.300 -0.310 0.000 1.193 55 P CA 0.053 62.859 63.100 -0.490 0.000 0.763 55 P CB 0.311 31.843 31.700 -0.279 0.000 0.810 56 R N 2.897 123.191 120.500 -0.344 0.000 2.590 56 R HA 0.115 4.578 4.340 0.205 0.000 0.274 56 R C 0.838 177.003 176.300 -0.224 0.000 1.061 56 R CA 0.651 56.598 56.100 -0.254 0.000 1.081 56 R CB 0.505 30.590 30.300 -0.359 0.000 0.984 56 R HN 0.644 nan 8.270 nan 0.000 0.448 57 S N 4.532 120.128 115.700 -0.173 0.000 3.214 57 S HA 0.051 4.644 4.470 0.205 0.000 0.182 57 S C 1.642 176.160 174.600 -0.135 0.000 0.728 57 S CA 0.083 58.203 58.200 -0.133 0.000 0.814 57 S CB -0.228 62.919 63.200 -0.087 0.000 0.859 57 S HN 0.760 nan 8.310 nan 0.000 0.647 58 I N -0.615 119.897 120.570 -0.096 0.000 4.240 58 I HA 0.422 4.715 4.170 0.205 0.000 0.331 58 I C -0.720 175.372 176.117 -0.043 0.000 1.381 58 I CA -0.599 60.659 61.300 -0.070 0.000 1.136 58 I CB -0.055 37.923 38.000 -0.038 0.000 1.137 58 I HN 0.096 nan 8.210 nan 0.000 0.411 59 Q N 1.972 121.748 119.800 -0.040 0.000 2.337 59 Q HA 0.340 4.803 4.340 0.205 0.000 0.270 59 Q C 1.423 177.490 176.000 0.113 0.000 1.002 59 Q CA 0.671 56.502 55.803 0.046 0.000 0.888 59 Q CB 1.503 30.297 28.738 0.094 0.000 1.222 59 Q HN 0.433 nan 8.270 nan 0.000 0.400 60 A N 3.143 126.051 122.820 0.146 0.000 1.898 60 A HA -0.097 4.346 4.320 0.205 0.000 0.216 60 A C 0.099 177.873 177.584 0.317 0.000 1.181 60 A CA 1.107 53.261 52.037 0.195 0.000 0.620 60 A CB 0.141 19.208 19.000 0.111 0.000 0.819 60 A HN 0.669 nan 8.150 nan 0.000 0.442 61 D N -0.823 119.760 120.400 0.306 0.000 2.349 61 D HA 0.551 5.314 4.640 0.205 0.000 0.232 61 D C -0.753 175.901 176.300 0.590 0.000 1.071 61 D CA 0.159 54.344 54.000 0.308 0.000 0.832 61 D CB 0.813 41.690 40.800 0.128 0.000 1.086 61 D HN 0.512 nan 8.370 nan 0.000 0.504 62 Y N -0.720 119.791 120.300 0.351 0.000 2.656 62 Y HA 0.507 5.206 4.550 0.249 0.000 0.334 62 Y C -1.763 174.311 175.900 0.289 0.000 1.179 62 Y CA -1.413 56.873 58.100 0.310 0.000 1.050 62 Y CB 0.800 39.358 38.460 0.163 0.000 1.308 62 Y HN 0.078 nan 8.280 nan 0.000 0.456 63 L N 2.612 124.028 121.223 0.321 0.000 2.312 63 L HA 0.569 5.032 4.340 0.205 0.000 0.281 63 L C 0.087 177.104 176.870 0.245 0.000 1.070 63 L CA -0.816 54.146 54.840 0.203 0.000 0.805 63 L CB 1.665 43.831 42.059 0.179 0.000 1.174 63 L HN 0.761 nan 8.230 nan 0.000 0.434 64 S N 4.002 119.777 115.700 0.124 0.000 2.594 64 S HA 0.529 5.122 4.470 0.205 0.000 0.322 64 S C -0.401 174.273 174.600 0.123 0.000 1.085 64 S CA -0.626 57.673 58.200 0.165 0.000 1.116 64 S CB 0.224 63.490 63.200 0.110 0.000 0.979 64 S HN 0.435 nan 8.310 nan 0.000 0.465 65 I N 4.959 125.605 120.570 0.126 0.000 2.337 65 I HA 0.330 4.622 4.170 0.205 0.000 0.291 65 I C 0.357 176.600 176.117 0.210 0.000 1.046 65 I CA 0.066 61.395 61.300 0.047 0.000 1.324 65 I CB 0.631 38.557 38.000 -0.123 0.000 1.409 65 I HN 0.594 nan 8.210 nan 0.000 0.494 66 E N 5.039 125.381 120.200 0.237 0.000 2.343 66 E HA 0.219 4.692 4.350 0.205 0.000 0.270 66 E C -0.670 176.089 176.600 0.263 0.000 0.895 66 E CA -0.857 55.709 56.400 0.277 0.000 0.767 66 E CB 2.267 32.042 29.700 0.126 0.000 1.248 66 E HN 0.504 nan 8.360 nan 0.000 0.440 67 N N 2.605 121.333 118.700 0.047 0.000 3.188 67 N HA 0.030 4.893 4.740 0.205 0.000 0.279 67 N C -0.520 174.971 175.510 -0.032 0.000 1.213 67 N CA -0.148 52.841 53.050 -0.102 0.000 1.138 67 N CB 0.120 38.356 38.487 -0.419 0.000 1.417 67 N HN 0.194 nan 8.380 nan 0.000 0.526 68 K N 0.810 121.214 120.400 0.006 0.000 2.642 68 K HA 0.192 4.634 4.320 0.205 0.000 0.273 68 K C 0.463 177.116 176.600 0.089 0.000 1.029 68 K CA -0.492 55.829 56.287 0.058 0.000 1.071 68 K CB 0.074 32.644 32.500 0.116 0.000 1.451 68 K HN 0.175 nan 8.250 nan 0.000 0.559 69 D N -0.128 120.385 120.400 0.187 0.000 2.371 69 D HA 0.073 4.836 4.640 0.205 0.000 0.221 69 D C 0.777 177.185 176.300 0.179 0.000 0.986 69 D CA 0.686 54.789 54.000 0.173 0.000 0.899 69 D CB 0.271 41.178 40.800 0.179 0.000 0.902 69 D HN 0.589 nan 8.370 nan 0.000 0.530 70 G N -1.345 107.578 108.800 0.205 0.000 2.578 70 G HA2 0.347 4.430 3.960 0.205 0.000 0.302 70 G HA3 0.347 4.430 3.960 0.205 0.000 0.302 70 G C -1.484 173.490 174.900 0.124 0.000 1.243 70 G CA -0.464 44.754 45.100 0.197 0.000 0.843 70 G HN 0.167 nan 8.290 nan 0.000 0.486 71 c N 0.885 119.583 118.600 0.163 0.000 2.281 71 c HA 0.886 5.579 4.570 0.205 0.000 0.323 71 c C -0.804 173.441 174.090 0.258 0.000 1.270 71 c CA -0.938 55.456 56.329 0.108 0.000 1.559 71 c CB -1.529 41.044 42.510 0.106 0.000 2.239 71 c HN 0.837 nan 8.230 nan 0.000 0.488 72 Y N 0.324 120.737 120.300 0.188 0.000 2.677 72 Y HA 0.839 5.425 4.550 0.060 0.000 0.334 72 Y C -0.719 175.291 175.900 0.182 0.000 1.196 72 Y CA -0.938 57.285 58.100 0.205 0.000 1.059 72 Y CB 0.945 39.503 38.460 0.164 0.000 1.315 72 Y HN 0.558 nan 8.280 nan 0.000 0.455 73 S N 0.898 116.854 115.700 0.425 0.000 2.570 73 S HA 0.848 5.441 4.470 0.205 0.000 0.270 73 S C -1.021 173.697 174.600 0.197 0.000 1.149 73 S CA -0.205 58.176 58.200 0.302 0.000 0.837 73 S CB 1.200 64.569 63.200 0.282 0.000 1.124 73 S HN 1.538 nan 8.310 nan 0.000 0.465 74 A N 2.503 125.425 122.820 0.170 0.000 2.406 74 A HA 0.577 5.019 4.320 0.205 0.000 0.243 74 A C -0.017 177.606 177.584 0.066 0.000 1.082 74 A CA -0.285 51.802 52.037 0.084 0.000 0.786 74 A CB -0.177 18.871 19.000 0.080 0.000 1.029 74 A HN 0.784 nan 8.150 nan 0.000 0.495 75 I N 1.960 122.521 120.570 -0.015 0.000 2.297 75 I HA 0.491 4.784 4.170 0.205 0.000 0.291 75 I C 1.023 177.099 176.117 -0.069 0.000 1.033 75 I CA 0.572 61.835 61.300 -0.061 0.000 1.253 75 I CB -0.137 37.729 38.000 -0.223 0.000 1.396 75 I HN 1.109 nan 8.210 nan 0.000 0.476 76 G N 5.741 114.561 108.800 0.034 0.000 2.782 76 G HA2 -0.256 3.827 3.960 0.205 0.000 0.228 76 G HA3 -0.256 3.827 3.960 0.205 0.000 0.228 76 G C -0.263 174.625 174.900 -0.019 0.000 1.372 76 G CA -0.699 44.410 45.100 0.015 0.000 0.862 76 G HN 0.809 nan 8.290 nan 0.000 0.547 77 R N 0.058 120.337 120.500 -0.368 0.000 2.296 77 R HA 0.483 4.946 4.340 0.205 0.000 0.323 77 R C 1.762 177.814 176.300 -0.413 0.000 1.067 77 R CA 0.670 56.339 56.100 -0.718 0.000 0.946 77 R CB 0.183 29.597 30.300 -1.476 0.000 0.991 77 R HN 0.882 nan 8.270 nan 0.000 0.448 78 T N 0.665 115.071 114.554 -0.248 0.000 3.022 78 T HA 0.288 4.761 4.350 0.205 0.000 0.250 78 T C 0.677 175.285 174.700 -0.153 0.000 1.060 78 T CA 0.141 62.139 62.100 -0.170 0.000 1.013 78 T CB 0.514 69.329 68.868 -0.088 0.000 0.982 78 T HN 0.764 nan 8.240 nan 0.000 0.508 79 G N -0.117 108.581 108.800 -0.169 0.000 3.225 79 G HA2 0.451 4.534 3.960 0.205 0.000 0.686 79 G HA3 0.451 4.534 3.960 0.205 0.000 0.686 79 G C 0.270 175.129 174.900 -0.068 0.000 1.105 79 G CA -0.440 44.590 45.100 -0.118 0.000 0.831 79 G HN 1.619 nan 8.290 nan 0.000 0.578 80 G N 1.355 110.137 108.800 -0.029 0.000 2.598 80 G HA2 0.072 4.155 3.960 0.205 0.000 0.244 80 G HA3 0.072 4.155 3.960 0.205 0.000 0.244 80 G C 0.463 175.284 174.900 -0.132 0.000 1.302 80 G CA 0.771 45.864 45.100 -0.013 0.000 0.903 80 G HN 1.900 nan 8.290 nan 0.000 0.575 81 K N 1.129 121.365 120.400 -0.274 0.000 2.412 81 K HA 0.364 4.807 4.320 0.205 0.000 0.281 81 K C 0.668 177.116 176.600 -0.253 0.000 1.027 81 K CA 0.697 56.623 56.287 -0.600 0.000 0.989 81 K CB 0.020 32.244 32.500 -0.461 0.000 0.935 81 K HN 0.790 nan 8.250 nan 0.000 0.475 82 Q N 1.926 121.612 119.800 -0.189 0.000 2.375 82 Q HA 0.406 4.869 4.340 0.205 0.000 0.271 82 Q C -1.199 174.816 176.000 0.025 0.000 1.074 82 Q CA -1.167 54.624 55.803 -0.020 0.000 0.808 82 Q CB 1.907 30.680 28.738 0.059 0.000 1.327 82 Q HN 0.253 nan 8.270 nan 0.000 0.441 83 V N 2.194 122.158 119.914 0.083 0.000 2.509 83 V HA 0.314 4.557 4.120 0.205 0.000 0.284 83 V C -0.304 175.860 176.094 0.116 0.000 1.047 83 V CA -0.614 61.750 62.300 0.108 0.000 0.952 83 V CB 1.517 33.442 31.823 0.170 0.000 0.988 83 V HN 0.661 nan 8.190 nan 0.000 0.469 84 V N 4.020 123.961 119.914 0.044 0.000 2.350 84 V HA 0.335 4.578 4.120 0.205 0.000 0.285 84 V C 0.221 176.231 176.094 -0.140 0.000 1.014 84 V CA -0.211 62.078 62.300 -0.018 0.000 0.831 84 V CB 1.704 33.518 31.823 -0.014 0.000 1.000 84 V HN 0.882 nan 8.190 nan 0.000 0.433 85 S N 6.111 121.555 115.700 -0.427 0.000 2.475 85 S HA 0.652 5.245 4.470 0.205 0.000 0.281 85 S C -0.488 173.986 174.600 -0.209 0.000 1.198 85 S CA -0.466 57.459 58.200 -0.459 0.000 1.063 85 S CB 0.250 62.777 63.200 -1.123 0.000 0.972 85 S HN 0.601 nan 8.310 nan 0.000 0.486 86 L N 5.835 127.058 121.223 0.001 0.000 2.408 86 L HA 0.386 4.849 4.340 0.205 0.000 0.257 86 L C 0.541 177.520 176.870 0.182 0.000 1.053 86 L CA -0.425 54.462 54.840 0.078 0.000 0.922 86 L CB 0.603 42.676 42.059 0.024 0.000 1.261 86 L HN 0.717 nan 8.230 nan 0.000 0.458 87 N N 1.872 120.619 118.700 0.080 0.000 2.294 87 N HA -0.053 4.809 4.740 0.205 0.000 0.263 87 N C 1.051 176.598 175.510 0.061 0.000 1.281 87 N CA -0.077 53.006 53.050 0.056 0.000 0.846 87 N CB 0.722 39.242 38.487 0.055 0.000 1.061 87 N HN 0.518 nan 8.380 nan 0.000 0.478 88 R N 2.672 123.171 120.500 -0.001 0.000 2.189 88 R HA -0.098 4.365 4.340 0.205 0.000 0.223 88 R C 1.484 177.774 176.300 -0.016 0.000 1.092 88 R CA 1.071 57.162 56.100 -0.016 0.000 0.989 88 R CB 0.086 30.308 30.300 -0.130 0.000 0.876 88 R HN 0.634 nan 8.270 nan 0.000 0.457 89 K N -0.821 119.578 120.400 -0.001 0.000 2.167 89 K HA -0.002 4.441 4.320 0.205 0.000 0.203 89 K C 1.774 178.408 176.600 0.056 0.000 1.052 89 K CA 1.229 57.526 56.287 0.016 0.000 0.956 89 K CB 0.249 32.759 32.500 0.016 0.000 0.735 89 K HN 0.229 nan 8.250 nan 0.000 0.451 90 G N -1.072 107.775 108.800 0.079 0.000 3.104 90 G HA2 0.008 4.090 3.960 0.205 0.000 0.237 90 G HA3 0.008 4.090 3.960 0.205 0.000 0.237 90 G C 0.893 175.939 174.900 0.243 0.000 1.035 90 G CA -0.163 45.022 45.100 0.142 0.000 0.844 90 G HN 0.232 nan 8.290 nan 0.000 0.531 91 c N 0.279 118.978 118.600 0.164 0.000 3.724 91 c HA 0.302 4.995 4.570 0.205 0.000 0.327 91 c C 0.840 174.980 174.090 0.082 0.000 1.490 91 c CA -0.475 55.963 56.329 0.182 0.000 1.825 91 c CB 0.140 42.713 42.510 0.104 0.000 2.613 91 c HN 0.078 nan 8.230 nan 0.000 0.692 92 V N 2.542 122.328 119.914 -0.214 0.000 2.223 92 V HA 0.263 4.506 4.120 0.205 0.000 0.249 92 V C -0.927 174.773 176.094 -0.656 0.000 1.233 92 V CA 0.509 62.625 62.300 -0.305 0.000 1.131 92 V CB -1.509 30.204 31.823 -0.183 0.000 1.298 92 V HN 0.455 nan 8.190 nan 0.000 0.498 93 Y N 0.653 120.939 120.300 -0.023 0.000 2.504 93 Y HA 0.306 4.977 4.550 0.201 0.000 0.344 93 Y C 1.241 177.116 175.900 -0.042 0.000 1.023 93 Y CA -0.549 57.533 58.100 -0.030 0.000 1.020 93 Y CB 2.093 40.536 38.460 -0.028 0.000 1.282 93 Y HN 0.203 nan 8.280 nan 0.000 0.454 94 S N 1.764 117.521 115.700 0.096 0.000 2.365 94 S HA -0.182 4.411 4.470 0.205 0.000 0.225 94 S C 2.095 176.713 174.600 0.031 0.000 1.039 94 S CA 2.243 60.456 58.200 0.021 0.000 1.033 94 S CB -0.658 62.541 63.200 -0.001 0.000 0.887 94 S HN 1.072 nan 8.310 nan 0.000 0.447 95 G N 1.072 109.902 108.800 0.049 0.000 2.408 95 G HA2 -0.067 4.016 3.960 0.205 0.000 0.217 95 G HA3 -0.067 4.016 3.960 0.205 0.000 0.217 95 G C 1.432 176.373 174.900 0.069 0.000 1.150 95 G CA 0.811 45.931 45.100 0.033 0.000 0.776 95 G HN 0.577 nan 8.290 nan 0.000 0.542 96 I N 1.242 121.863 120.570 0.086 0.000 2.252 96 I HA -0.149 4.144 4.170 0.205 0.000 0.245 96 I C 3.293 179.475 176.117 0.110 0.000 1.102 96 I CA 0.898 62.250 61.300 0.087 0.000 1.385 96 I CB -0.238 37.826 38.000 0.108 0.000 1.064 96 I HN 0.245 nan 8.210 nan 0.000 0.414 97 A N 0.391 123.247 122.820 0.059 0.000 1.883 97 A HA -0.273 4.170 4.320 0.205 0.000 0.217 97 A C 2.246 179.852 177.584 0.036 0.000 1.186 97 A CA 1.659 53.693 52.037 -0.007 0.000 0.624 97 A CB -0.684 18.259 19.000 -0.095 0.000 0.822 97 A HN 0.465 nan 8.150 nan 0.000 0.444 98 Q N -1.647 118.204 119.800 0.084 0.000 2.096 98 Q HA -0.256 4.207 4.340 0.205 0.000 0.204 98 Q C 2.033 178.161 176.000 0.213 0.000 0.982 98 Q CA 1.903 57.818 55.803 0.186 0.000 0.850 98 Q CB -0.368 28.383 28.738 0.021 0.000 0.901 98 Q HN 0.961 nan 8.270 nan 0.000 0.422 99 H N 0.545 119.646 119.070 0.052 0.000 2.321 99 H HA -0.123 4.551 4.556 0.196 0.000 0.300 99 H C 1.824 177.165 175.328 0.021 0.000 1.087 99 H CA 1.646 57.704 56.048 0.015 0.000 1.319 99 H CB 0.356 30.143 29.762 0.041 0.000 1.379 99 H HN 0.128 nan 8.280 nan 0.000 0.501 100 E N 0.677 121.065 120.200 0.312 0.000 2.072 100 E HA -0.125 4.348 4.350 0.205 0.000 0.191 100 E C 2.580 179.291 176.600 0.186 0.000 0.985 100 E CA 0.808 57.398 56.400 0.315 0.000 0.801 100 E CB -0.311 29.528 29.700 0.231 0.000 0.750 100 E HN 0.563 nan 8.360 nan 0.000 0.452 101 L N 1.062 122.324 121.223 0.064 0.000 2.083 101 L HA -0.171 4.291 4.340 0.205 0.000 0.209 101 L C 2.272 179.225 176.870 0.138 0.000 1.083 101 L CA 1.007 55.817 54.840 -0.050 0.000 0.752 101 L CB -0.456 41.311 42.059 -0.487 0.000 0.899 101 L HN 0.109 nan 8.230 nan 0.000 0.433 102 N N -0.842 118.009 118.700 0.250 0.000 2.244 102 N HA -0.186 4.677 4.740 0.205 0.000 0.183 102 N C 1.912 177.609 175.510 0.312 0.000 1.016 102 N CA 1.034 54.277 53.050 0.321 0.000 0.866 102 N CB -0.030 38.556 38.487 0.165 0.000 0.980 102 N HN 0.287 nan 8.380 nan 0.000 0.430 103 H N -0.066 119.105 119.070 0.168 0.000 2.319 103 H HA -0.028 4.653 4.556 0.208 0.000 0.299 103 H C 1.809 177.239 175.328 0.171 0.000 1.092 103 H CA 1.542 57.661 56.048 0.120 0.000 1.302 103 H CB -0.673 29.139 29.762 0.083 0.000 1.373 103 H HN 0.321 nan 8.280 nan 0.000 0.497 104 A N 0.987 124.015 122.820 0.347 0.000 2.024 104 A HA -0.105 4.337 4.320 0.205 0.000 0.220 104 A C 2.644 180.540 177.584 0.521 0.000 1.164 104 A CA 0.997 53.257 52.037 0.373 0.000 0.643 104 A CB -0.802 18.381 19.000 0.304 0.000 0.806 104 A HN 0.321 nan 8.150 nan 0.000 0.451 105 L N -1.837 119.659 121.223 0.455 0.000 2.376 105 L HA 0.103 4.566 4.340 0.205 0.000 0.219 105 L C 1.590 178.743 176.870 0.472 0.000 1.133 105 L CA 0.763 55.942 54.840 0.565 0.000 0.816 105 L CB -0.198 42.194 42.059 0.555 0.000 0.933 105 L HN 0.615 nan 8.230 nan 0.000 0.449 106 G N -0.979 107.945 108.800 0.206 0.000 2.148 106 G HA2 -0.163 3.919 3.960 0.205 0.000 0.120 106 G HA3 -0.163 3.919 3.960 0.205 0.000 0.120 106 G C -0.323 174.261 174.900 -0.526 0.000 1.034 106 G CA -0.817 44.231 45.100 -0.085 0.000 0.710 106 G HN 0.060 nan 8.290 nan 0.000 0.495 107 F N 0.421 120.393 119.950 0.037 0.000 2.469 107 F HA 0.776 5.423 4.527 0.200 0.000 0.332 107 F C 0.528 176.313 175.800 -0.024 0.000 1.103 107 F CA -1.336 56.649 58.000 -0.025 0.000 0.979 107 F CB 1.091 40.089 39.000 -0.003 0.000 1.137 107 F HN 0.054 nan 8.300 nan 0.000 0.463 108 Y N 0.246 120.662 120.300 0.193 0.000 2.340 108 Y HA 0.304 4.979 4.550 0.209 0.000 0.327 108 Y C 0.564 176.467 175.900 0.005 0.000 1.321 108 Y CA -0.724 57.416 58.100 0.067 0.000 1.433 108 Y CB 0.257 38.733 38.460 0.027 0.000 1.373 108 Y HN 0.498 nan 8.280 nan 0.000 0.538 109 H N -0.105 119.142 119.070 0.294 0.000 2.871 109 H HA -0.048 4.632 4.556 0.207 0.000 0.355 109 H C 0.872 176.139 175.328 -0.102 0.000 1.092 109 H CA 0.087 56.144 56.048 0.015 0.000 1.420 109 H CB 0.811 30.453 29.762 -0.201 0.000 1.400 109 H HN 0.667 nan 8.280 nan 0.000 0.604 110 E N 1.495 121.646 120.200 -0.082 0.000 2.051 110 E HA -0.226 4.246 4.350 0.205 0.000 0.192 110 E C 1.914 178.325 176.600 -0.315 0.000 0.991 110 E CA 1.503 57.738 56.400 -0.275 0.000 0.799 110 E CB 0.050 29.545 29.700 -0.341 0.000 0.748 110 E HN 0.733 nan 8.360 nan 0.000 0.449 111 Q N -0.042 119.512 119.800 -0.410 0.000 2.515 111 Q HA 0.047 4.510 4.340 0.205 0.000 0.212 111 Q C 1.270 177.248 176.000 -0.036 0.000 0.970 111 Q CA 0.971 56.683 55.803 -0.150 0.000 0.941 111 Q CB -0.006 28.569 28.738 -0.271 0.000 0.998 111 Q HN 0.092 nan 8.270 nan 0.000 0.518 112 S N 0.497 116.153 115.700 -0.073 0.000 2.562 112 S HA 0.104 4.697 4.470 0.205 0.000 0.221 112 S C 0.512 175.102 174.600 -0.016 0.000 0.975 112 S CA -0.249 57.920 58.200 -0.051 0.000 0.918 112 S CB 0.030 63.162 63.200 -0.115 0.000 0.772 112 S HN 0.357 nan 8.310 nan 0.000 0.531 113 R N 1.971 122.503 120.500 0.053 0.000 2.638 113 R HA 0.011 4.474 4.340 0.205 0.000 0.268 113 R C 1.685 178.053 176.300 0.113 0.000 1.006 113 R CA 0.464 56.622 56.100 0.096 0.000 1.088 113 R CB 0.281 30.682 30.300 0.169 0.000 0.950 113 R HN 0.389 nan 8.270 nan 0.000 0.419 114 S N 1.008 116.760 115.700 0.087 0.000 2.400 114 S HA -0.182 4.410 4.470 0.205 0.000 0.232 114 S C 1.051 175.717 174.600 0.111 0.000 1.025 114 S CA 1.582 59.830 58.200 0.080 0.000 0.993 114 S CB -0.128 63.111 63.200 0.065 0.000 0.808 114 S HN 0.804 nan 8.310 nan 0.000 0.478 115 D N 1.453 121.950 120.400 0.162 0.000 2.358 115 D HA 0.045 4.808 4.640 0.205 0.000 0.224 115 D C 1.481 177.924 176.300 0.238 0.000 1.123 115 D CA -0.125 53.987 54.000 0.188 0.000 0.833 115 D CB -0.310 40.632 40.800 0.237 0.000 0.946 115 D HN 0.640 nan 8.370 nan 0.000 0.505 116 R N 0.685 121.325 120.500 0.233 0.000 2.152 116 R HA -0.088 4.375 4.340 0.205 0.000 0.232 116 R C 0.901 177.249 176.300 0.080 0.000 1.117 116 R CA 1.239 57.476 56.100 0.229 0.000 0.981 116 R CB -0.737 29.733 30.300 0.285 0.000 0.870 116 R HN -0.038 nan 8.270 nan 0.000 0.451 117 D N 0.708 121.143 120.400 0.058 0.000 2.350 117 D HA -0.099 4.664 4.640 0.205 0.000 0.216 117 D C 1.223 177.460 176.300 -0.105 0.000 0.968 117 D CA 0.699 54.705 54.000 0.009 0.000 0.894 117 D CB 0.038 40.862 40.800 0.039 0.000 0.909 117 D HN 0.380 nan 8.370 nan 0.000 0.520 118 Q N -0.666 118.987 119.800 -0.244 0.000 2.432 118 Q HA -0.044 4.419 4.340 0.205 0.000 0.205 118 Q C 0.852 176.353 176.000 -0.833 0.000 0.945 118 Q CA 0.637 56.102 55.803 -0.562 0.000 0.924 118 Q CB 0.132 28.409 28.738 -0.769 0.000 1.016 118 Q HN 0.539 nan 8.270 nan 0.000 0.503 119 Y N -1.260 118.887 120.300 -0.255 0.000 2.512 119 Y HA 0.168 4.841 4.550 0.205 0.000 0.268 119 Y C 0.775 176.661 175.900 -0.023 0.000 1.102 119 Y CA -0.551 57.363 58.100 -0.310 0.000 1.261 119 Y CB 1.044 38.800 38.460 -1.172 0.000 1.250 119 Y HN -0.131 nan 8.280 nan 0.000 0.506 120 V N -1.355 118.615 119.914 0.093 0.000 3.049 120 V HA 0.630 4.872 4.120 0.205 0.000 0.309 120 V C -0.932 175.210 176.094 0.080 0.000 1.148 120 V CA -1.418 60.980 62.300 0.163 0.000 0.990 120 V CB 2.477 34.473 31.823 0.287 0.000 1.039 120 V HN 0.086 nan 8.190 nan 0.000 0.430 121 R N 3.060 123.595 120.500 0.058 0.000 2.393 121 R HA 0.664 5.127 4.340 0.205 0.000 0.310 121 R C -1.150 175.118 176.300 -0.052 0.000 0.968 121 R CA -0.818 55.290 56.100 0.013 0.000 0.867 121 R CB 1.392 31.697 30.300 0.008 0.000 1.124 121 R HN 0.787 nan 8.270 nan 0.000 0.450 122 I N 4.203 124.669 120.570 -0.173 0.000 2.331 122 I HA 0.165 4.458 4.170 0.205 0.000 0.292 122 I C -0.369 175.396 176.117 -0.587 0.000 0.998 122 I CA -0.694 60.300 61.300 -0.510 0.000 1.267 122 I CB 1.257 38.637 38.000 -1.033 0.000 1.386 122 I HN 0.579 nan 8.210 nan 0.000 0.476 123 N N 6.613 125.038 118.700 -0.458 0.000 2.918 123 N HA 0.082 4.945 4.740 0.205 0.000 0.247 123 N C 0.720 176.063 175.510 -0.278 0.000 1.117 123 N CA -0.224 52.672 53.050 -0.255 0.000 1.005 123 N CB 0.380 38.789 38.487 -0.130 0.000 1.297 123 N HN 0.604 nan 8.380 nan 0.000 0.513 124 W N 1.250 122.481 121.300 -0.114 0.000 2.350 124 W HA -0.146 4.635 4.660 0.202 0.000 0.289 124 W C 2.021 178.474 176.519 -0.110 0.000 1.215 124 W CA 0.386 57.644 57.345 -0.145 0.000 1.236 124 W CB -0.222 29.185 29.460 -0.088 0.000 1.130 124 W HN 0.459 nan 8.180 nan 0.000 0.541 125 N N 0.419 119.197 118.700 0.130 0.000 2.520 125 N HA -0.138 4.725 4.740 0.205 0.000 0.185 125 N C 0.720 176.244 175.510 0.023 0.000 1.068 125 N CA 1.091 54.184 53.050 0.072 0.000 0.911 125 N CB -0.868 37.654 38.487 0.060 0.000 0.961 125 N HN 0.188 nan 8.380 nan 0.000 0.446 126 N N 0.155 118.841 118.700 -0.022 0.000 2.280 126 N HA 0.241 5.104 4.740 0.205 0.000 0.192 126 N C -0.129 175.356 175.510 -0.041 0.000 1.109 126 N CA -0.078 52.952 53.050 -0.033 0.000 0.855 126 N CB 0.858 39.316 38.487 -0.049 0.000 0.974 126 N HN 0.333 nan 8.380 nan 0.000 0.482 127 I N 1.246 121.777 120.570 -0.065 0.000 2.396 127 I HA 0.076 4.369 4.170 0.205 0.000 0.292 127 I C 0.607 176.751 176.117 0.044 0.000 0.999 127 I CA -0.635 60.631 61.300 -0.056 0.000 1.310 127 I CB 1.061 38.939 38.000 -0.203 0.000 1.404 127 I HN -0.020 nan 8.210 nan 0.000 0.496 128 S N 7.489 123.250 115.700 0.102 0.000 2.560 128 S HA 0.194 4.786 4.470 0.205 0.000 0.284 128 S C -2.309 172.351 174.600 0.100 0.000 1.327 128 S CA -1.213 57.050 58.200 0.106 0.000 1.055 128 S CB 0.015 63.301 63.200 0.144 0.000 0.868 128 S HN 0.380 nan 8.310 nan 0.000 0.506 129 P HA 0.179 nan 4.420 nan 0.000 0.262 129 P C 1.100 178.460 177.300 0.099 0.000 1.182 129 P CA 1.213 64.362 63.100 0.082 0.000 0.761 129 P CB 0.052 31.791 31.700 0.065 0.000 0.795 130 G N 3.183 112.051 108.800 0.113 0.000 2.179 130 G HA2 -0.260 3.823 3.960 0.205 0.000 0.260 130 G HA3 -0.260 3.823 3.960 0.205 0.000 0.260 130 G C 0.675 175.709 174.900 0.225 0.000 0.977 130 G CA 0.097 45.288 45.100 0.153 0.000 0.641 130 G HN 0.444 nan 8.290 nan 0.000 0.533 131 M N 0.149 119.820 119.600 0.118 0.000 2.371 131 M HA 0.467 5.070 4.480 0.205 0.000 0.246 131 M C 2.434 178.678 176.300 -0.093 0.000 1.103 131 M CA 0.597 55.837 55.300 -0.099 0.000 1.010 131 M CB -0.289 32.215 32.600 -0.159 0.000 1.457 131 M HN 0.509 nan 8.290 nan 0.000 0.486 132 A N 0.445 123.357 122.820 0.154 0.000 2.019 132 A HA -0.191 4.252 4.320 0.205 0.000 0.219 132 A C 1.943 179.746 177.584 0.365 0.000 1.164 132 A CA 1.381 53.621 52.037 0.338 0.000 0.644 132 A CB -1.095 18.122 19.000 0.363 0.000 0.805 132 A HN 0.615 nan 8.150 nan 0.000 0.449 133 Y N -0.031 120.392 120.300 0.207 0.000 2.315 133 Y HA -0.152 4.516 4.550 0.197 0.000 0.288 133 Y C 1.639 177.625 175.900 0.143 0.000 1.154 133 Y CA 1.147 59.337 58.100 0.149 0.000 1.229 133 Y CB -0.839 37.658 38.460 0.061 0.000 0.980 133 Y HN 0.253 nan 8.280 nan 0.000 0.540 134 N N 0.078 118.401 118.700 -0.629 0.000 2.512 134 N HA -0.089 4.774 4.740 0.205 0.000 0.183 134 N C 0.236 175.577 175.510 -0.282 0.000 1.073 134 N CA 1.011 53.762 53.050 -0.497 0.000 0.911 134 N CB -0.279 37.693 38.487 -0.858 0.000 0.964 134 N HN 0.496 nan 8.380 nan 0.000 0.447 135 F N 0.464 120.426 119.950 0.019 0.000 2.639 135 F HA 0.317 4.970 4.527 0.211 0.000 0.302 135 F C 0.666 176.568 175.800 0.169 0.000 1.097 135 F CA -0.406 57.622 58.000 0.046 0.000 1.294 135 F CB 0.262 39.203 39.000 -0.098 0.000 1.027 135 F HN -0.210 nan 8.300 nan 0.000 0.550 136 L N 1.463 122.872 121.223 0.310 0.000 2.416 136 L HA 0.112 4.575 4.340 0.205 0.000 0.272 136 L C 0.631 177.576 176.870 0.125 0.000 1.161 136 L CA -0.209 54.782 54.840 0.252 0.000 0.845 136 L CB 0.465 42.634 42.059 0.182 0.000 1.119 136 L HN 0.042 nan 8.230 nan 0.000 0.464 137 K N 3.052 123.526 120.400 0.123 0.000 2.469 137 K HA 0.068 4.511 4.320 0.205 0.000 0.274 137 K C -0.398 176.169 176.600 -0.055 0.000 0.983 137 K CA 0.213 56.521 56.287 0.035 0.000 0.974 137 K CB 0.464 32.998 32.500 0.058 0.000 0.913 137 K HN 0.524 nan 8.250 nan 0.000 0.493 138 Q N 0.521 120.214 119.800 -0.178 0.000 2.378 138 Q HA 0.328 4.791 4.340 0.205 0.000 0.276 138 Q C -0.475 175.370 176.000 -0.257 0.000 1.083 138 Q CA -0.842 54.751 55.803 -0.349 0.000 0.856 138 Q CB 1.275 29.496 28.738 -0.862 0.000 1.383 138 Q HN 0.516 nan 8.270 nan 0.000 0.458 139 K N 0.901 121.178 120.400 -0.204 0.000 2.127 139 K HA 0.233 4.675 4.320 0.205 0.000 0.261 139 K C -0.175 176.450 176.600 0.043 0.000 1.129 139 K CA -0.241 56.023 56.287 -0.038 0.000 0.993 139 K CB -0.927 31.586 32.500 0.021 0.000 1.410 139 K HN 0.578 nan 8.250 nan 0.000 0.380 140 T N -1.258 113.321 114.554 0.040 0.000 2.829 140 T HA 0.379 4.851 4.350 0.205 0.000 0.282 140 T C -0.179 174.595 174.700 0.123 0.000 0.990 140 T CA -0.895 61.290 62.100 0.142 0.000 1.028 140 T CB 1.141 70.083 68.868 0.122 0.000 0.951 140 T HN 0.404 nan 8.240 nan 0.000 0.460 141 N N 2.496 121.280 118.700 0.139 0.000 2.420 141 N HA 0.209 5.072 4.740 0.205 0.000 0.249 141 N C 0.231 175.800 175.510 0.099 0.000 1.033 141 N CA -0.683 52.423 53.050 0.094 0.000 0.944 141 N CB 0.410 38.939 38.487 0.071 0.000 1.113 141 N HN 0.551 nan 8.380 nan 0.000 0.502 142 N N 2.531 121.282 118.700 0.084 0.000 2.398 142 N HA -0.028 4.835 4.740 0.205 0.000 0.188 142 N C -0.263 175.285 175.510 0.063 0.000 1.122 142 N CA 0.210 53.309 53.050 0.080 0.000 0.866 142 N CB -0.012 38.519 38.487 0.073 0.000 0.970 142 N HN 0.650 nan 8.380 nan 0.000 0.462 143 Q N -0.274 119.558 119.800 0.053 0.000 2.480 143 Q HA -0.271 4.192 4.340 0.205 0.000 0.265 143 Q C -0.649 175.367 176.000 0.028 0.000 1.072 143 Q CA 0.516 56.341 55.803 0.036 0.000 1.018 143 Q CB -1.840 26.928 28.738 0.050 0.000 1.433 143 Q HN 0.333 nan 8.270 nan 0.000 0.513 144 N N -0.619 118.099 118.700 0.030 0.000 2.725 144 N HA -0.166 4.697 4.740 0.205 0.000 0.249 144 N C -0.826 174.696 175.510 0.019 0.000 1.103 144 N CA 1.702 54.768 53.050 0.026 0.000 0.707 144 N CB -0.659 37.840 38.487 0.020 0.000 1.043 144 N HN 0.676 nan 8.380 nan 0.000 0.553 145 T N -2.295 112.269 114.554 0.016 0.000 2.918 145 T HA 0.768 5.241 4.350 0.205 0.000 0.286 145 T C -2.492 172.200 174.700 -0.013 0.000 1.026 145 T CA -1.549 60.549 62.100 -0.003 0.000 1.031 145 T CB 2.484 71.342 68.868 -0.017 0.000 1.046 145 T HN 0.014 nan 8.240 nan 0.000 0.479 146 P HA 0.193 nan 4.420 nan 0.000 0.274 146 P C -0.787 176.434 177.300 -0.131 0.000 1.237 146 P CA -0.640 62.427 63.100 -0.056 0.000 0.793 146 P CB 0.338 32.011 31.700 -0.045 0.000 0.977 147 Y N 0.994 121.040 120.300 -0.424 0.000 2.712 147 Y HA 0.036 4.710 4.550 0.207 0.000 0.333 147 Y C 0.433 176.047 175.900 -0.476 0.000 1.225 147 Y CA 0.814 58.556 58.100 -0.595 0.000 1.499 147 Y CB 0.202 37.834 38.460 -1.381 0.000 1.288 147 Y HN 0.261 nan 8.280 nan 0.000 0.575 148 D N 4.912 125.014 120.400 -0.496 0.000 2.454 148 D HA 0.110 4.873 4.640 0.205 0.000 0.247 148 D C -0.203 175.998 176.300 -0.166 0.000 1.129 148 D CA -0.388 53.463 54.000 -0.249 0.000 0.877 148 D CB 0.212 40.904 40.800 -0.180 0.000 1.082 148 D HN 0.521 nan 8.370 nan 0.000 0.537 149 Y N 1.872 122.186 120.300 0.024 0.000 2.256 149 Y HA 0.011 4.684 4.550 0.204 0.000 0.288 149 Y C 2.445 178.273 175.900 -0.120 0.000 1.155 149 Y CA 1.548 59.614 58.100 -0.055 0.000 1.203 149 Y CB -0.047 38.397 38.460 -0.026 0.000 0.980 149 Y HN 0.550 nan 8.280 nan 0.000 0.530 150 G N -1.166 107.688 108.800 0.090 0.000 3.026 150 G HA2 -0.036 4.047 3.960 0.205 0.000 0.208 150 G HA3 -0.036 4.047 3.960 0.205 0.000 0.208 150 G C 0.601 175.507 174.900 0.011 0.000 1.169 150 G CA 0.197 45.316 45.100 0.033 0.000 0.788 150 G HN 0.249 nan 8.290 nan 0.000 0.533 151 S N -0.174 115.530 115.700 0.007 0.000 2.560 151 S HA 0.049 4.641 4.470 0.205 0.000 0.284 151 S C 1.543 176.169 174.600 0.044 0.000 1.327 151 S CA -0.639 57.551 58.200 -0.016 0.000 1.055 151 S CB 0.721 63.887 63.200 -0.056 0.000 0.868 151 S HN 0.149 nan 8.310 nan 0.000 0.506 152 L N 4.739 125.968 121.223 0.008 0.000 2.353 152 L HA 0.054 4.516 4.340 0.205 0.000 0.220 152 L C 1.722 178.713 176.870 0.201 0.000 1.133 152 L CA 1.621 56.506 54.840 0.075 0.000 0.798 152 L CB -0.337 41.729 42.059 0.010 0.000 0.922 152 L HN 0.707 nan 8.230 nan 0.000 0.445 153 M N -1.675 117.977 119.600 0.087 0.000 2.495 153 M HA 0.134 4.737 4.480 0.205 0.000 0.237 153 M C 0.395 176.838 176.300 0.238 0.000 1.131 153 M CA 0.260 55.625 55.300 0.108 0.000 1.032 153 M CB -1.304 31.254 32.600 -0.070 0.000 1.513 153 M HN 0.109 nan 8.290 nan 0.000 0.488 154 H N 0.531 119.678 119.070 0.128 0.000 2.580 154 H HA 0.174 4.854 4.556 0.206 0.000 0.322 154 H C -0.726 174.722 175.328 0.200 0.000 1.082 154 H CA -0.295 55.815 56.048 0.102 0.000 1.383 154 H CB 0.681 30.493 29.762 0.082 0.000 1.450 154 H HN -0.033 nan 8.280 nan 0.000 0.505 155 Y N 1.729 122.087 120.300 0.097 0.000 2.550 155 Y HA 0.086 4.755 4.550 0.198 0.000 0.343 155 Y C 1.534 177.566 175.900 0.220 0.000 1.245 155 Y CA 0.073 58.212 58.100 0.065 0.000 1.462 155 Y CB 0.140 38.560 38.460 -0.065 0.000 1.340 155 Y HN 0.678 nan 8.280 nan 0.000 0.604 156 G N 1.816 110.739 108.800 0.205 0.000 2.616 156 G HA2 0.122 4.204 3.960 0.205 0.000 0.268 156 G HA3 0.122 4.204 3.960 0.205 0.000 0.268 156 G C 0.663 175.645 174.900 0.136 0.000 1.213 156 G CA -0.590 44.579 45.100 0.116 0.000 0.926 156 G HN 0.696 nan 8.290 nan 0.000 0.523 157 K N -1.078 119.370 120.400 0.081 0.000 2.209 157 K HA -0.081 4.362 4.320 0.205 0.000 0.204 157 K C 2.088 178.729 176.600 0.068 0.000 1.048 157 K CA 1.649 57.985 56.287 0.080 0.000 0.940 157 K CB 0.035 32.551 32.500 0.027 0.000 0.729 157 K HN 0.580 nan 8.250 nan 0.000 0.451 158 T N -2.301 112.269 114.554 0.027 0.000 3.174 158 T HA 0.386 4.859 4.350 0.205 0.000 0.269 158 T C 0.327 175.015 174.700 -0.020 0.000 1.017 158 T CA -0.537 61.567 62.100 0.006 0.000 0.899 158 T CB 0.351 69.204 68.868 -0.024 0.000 1.077 158 T HN 0.066 nan 8.240 nan 0.000 0.552 159 A N 1.166 123.973 122.820 -0.021 0.000 2.567 159 A HA 0.452 4.894 4.320 0.205 0.000 0.240 159 A C 0.522 178.139 177.584 0.056 0.000 1.053 159 A CA -0.126 51.782 52.037 -0.216 0.000 0.755 159 A CB -1.185 17.579 19.000 -0.393 0.000 0.978 159 A HN 0.665 nan 8.150 nan 0.000 0.507 160 F N -0.997 118.947 119.950 -0.010 0.000 3.084 160 F HA -0.243 4.402 4.527 0.197 0.000 0.286 160 F C 1.330 177.164 175.800 0.056 0.000 0.855 160 F CA 0.560 58.596 58.000 0.060 0.000 1.091 160 F CB -2.125 36.989 39.000 0.190 0.000 1.177 160 F HN 0.935 nan 8.300 nan 0.000 0.542 161 A N 0.851 123.734 122.820 0.105 0.000 2.540 161 A HA 0.323 4.765 4.320 0.205 0.000 0.239 161 A C 1.437 179.061 177.584 0.066 0.000 1.061 161 A CA 0.314 52.388 52.037 0.062 0.000 0.758 161 A CB 0.202 19.212 19.000 0.018 0.000 0.991 161 A HN 0.593 nan 8.150 nan 0.000 0.502 162 I N 0.055 120.657 120.570 0.053 0.000 2.394 162 I HA -0.118 4.175 4.170 0.205 0.000 0.251 162 I C 0.331 176.471 176.117 0.038 0.000 1.136 162 I CA 1.330 62.661 61.300 0.052 0.000 1.425 162 I CB -0.023 38.002 38.000 0.041 0.000 1.079 162 I HN 0.617 nan 8.210 nan 0.000 0.425 163 Q N 0.455 120.270 119.800 0.025 0.000 2.389 163 Q HA 0.434 4.897 4.340 0.205 0.000 0.277 163 Q C -2.498 173.507 176.000 0.008 0.000 1.082 163 Q CA -2.152 53.661 55.803 0.016 0.000 0.810 163 Q CB 1.429 30.175 28.738 0.013 0.000 1.374 163 Q HN -0.070 nan 8.270 nan 0.000 0.422 164 P HA 0.086 nan 4.420 nan 0.000 0.265 164 P C 0.702 177.997 177.300 -0.009 0.000 1.193 164 P CA 1.122 64.219 63.100 -0.006 0.000 0.765 164 P CB 0.370 32.065 31.700 -0.008 0.000 0.823 165 G N 1.880 110.671 108.800 -0.015 0.000 2.199 165 G HA2 -0.247 3.835 3.960 0.205 0.000 0.254 165 G HA3 -0.247 3.835 3.960 0.205 0.000 0.254 165 G C 0.048 174.941 174.900 -0.011 0.000 0.982 165 G CA -0.310 44.781 45.100 -0.016 0.000 0.632 165 G HN 0.462 nan 8.290 nan 0.000 0.529 166 L N 0.918 122.136 121.223 -0.007 0.000 2.426 166 L HA 0.407 4.870 4.340 0.205 0.000 0.271 166 L C 0.855 177.720 176.870 -0.007 0.000 1.169 166 L CA -0.175 54.661 54.840 -0.007 0.000 0.836 166 L CB 0.928 42.984 42.059 -0.004 0.000 1.112 166 L HN 0.334 nan 8.230 nan 0.000 0.465 167 E N 0.872 121.065 120.200 -0.011 0.000 2.089 167 E HA 0.075 4.548 4.350 0.205 0.000 0.284 167 E C 0.616 177.199 176.600 -0.027 0.000 1.023 167 E CA -0.285 56.111 56.400 -0.008 0.000 0.819 167 E CB 0.952 30.646 29.700 -0.009 0.000 1.076 167 E HN 0.698 nan 8.360 nan 0.000 0.396 168 T N 2.027 116.572 114.554 -0.015 0.000 3.051 168 T HA 0.208 4.681 4.350 0.205 0.000 0.255 168 T C 0.766 175.424 174.700 -0.071 0.000 1.085 168 T CA 0.129 62.169 62.100 -0.099 0.000 1.109 168 T CB 0.082 68.900 68.868 -0.083 0.000 0.921 168 T HN 0.340 nan 8.240 nan 0.000 0.488 169 I N 1.533 122.139 120.570 0.060 0.000 2.499 169 I HA 0.355 4.647 4.170 0.205 0.000 0.288 169 I C -1.047 175.118 176.117 0.079 0.000 1.048 169 I CA -0.797 60.569 61.300 0.109 0.000 1.062 169 I CB 2.571 40.735 38.000 0.274 0.000 1.238 169 I HN -0.075 nan 8.210 nan 0.000 0.426 170 T N 6.530 121.115 114.554 0.051 0.000 2.791 170 T HA 0.383 4.855 4.350 0.205 0.000 0.288 170 T C -2.595 172.137 174.700 0.053 0.000 0.999 170 T CA -1.479 60.639 62.100 0.030 0.000 0.952 170 T CB 1.587 70.458 68.868 0.004 0.000 0.938 170 T HN 0.190 nan 8.240 nan 0.000 0.444 171 P HA 0.292 nan 4.420 nan 0.000 0.268 171 P C -0.535 176.775 177.300 0.017 0.000 1.205 171 P CA -0.346 62.762 63.100 0.013 0.000 0.771 171 P CB 0.306 31.835 31.700 -0.285 0.000 0.858 172 I N 0.264 120.887 120.570 0.088 0.000 2.647 172 I HA 0.539 4.832 4.170 0.205 0.000 0.295 172 I C -2.102 174.059 176.117 0.073 0.000 1.078 172 I CA -2.825 58.503 61.300 0.046 0.000 1.048 172 I CB 2.880 40.889 38.000 0.016 0.000 1.239 172 I HN 0.137 nan 8.210 nan 0.000 0.421 173 P HA 0.033 nan 4.420 nan 0.000 0.245 173 P C -0.216 177.083 177.300 -0.001 0.000 1.206 173 P CA 0.669 63.775 63.100 0.009 0.000 0.781 173 P CB 0.119 31.821 31.700 0.003 0.000 0.994 174 D N 0.857 121.253 120.400 -0.007 0.000 2.443 174 D HA 0.062 4.825 4.640 0.205 0.000 0.221 174 D C 0.796 177.045 176.300 -0.085 0.000 1.097 174 D CA -0.301 53.675 54.000 -0.039 0.000 0.865 174 D CB 0.626 41.404 40.800 -0.037 0.000 1.034 174 D HN -0.002 nan 8.370 nan 0.000 0.511 175 E N 2.020 122.182 120.200 -0.064 0.000 2.418 175 E HA -0.073 4.400 4.350 0.205 0.000 0.197 175 E C 0.685 177.229 176.600 -0.093 0.000 1.026 175 E CA 0.278 56.634 56.400 -0.072 0.000 0.862 175 E CB 0.259 29.934 29.700 -0.042 0.000 0.799 175 E HN 0.398 nan 8.360 nan 0.000 0.518 176 N N 0.652 119.296 118.700 -0.093 0.000 2.398 176 N HA 0.007 4.870 4.740 0.205 0.000 0.188 176 N C 0.144 175.580 175.510 -0.124 0.000 1.122 176 N CA 0.129 53.125 53.050 -0.089 0.000 0.866 176 N CB 0.549 38.999 38.487 -0.061 0.000 0.970 176 N HN -0.053 nan 8.380 nan 0.000 0.462 177 V N 2.421 122.217 119.914 -0.196 0.000 2.763 177 V HA -0.071 4.172 4.120 0.205 0.000 0.306 177 V C 0.632 176.581 176.094 -0.241 0.000 1.059 177 V CA 0.129 62.267 62.300 -0.271 0.000 1.138 177 V CB 0.754 32.243 31.823 -0.558 0.000 0.940 177 V HN 0.146 nan 8.190 nan 0.000 0.489 178 Q N 4.661 124.357 119.800 -0.174 0.000 2.261 178 Q HA 0.582 5.044 4.340 0.205 0.000 0.252 178 Q C -0.370 175.548 176.000 -0.136 0.000 0.915 178 Q CA -0.111 55.617 55.803 -0.125 0.000 0.915 178 Q CB 1.727 30.419 28.738 -0.077 0.000 1.204 178 Q HN 0.758 nan 8.270 nan 0.000 0.421 179 I N -3.261 117.237 120.570 -0.119 0.000 2.828 179 I HA 0.820 5.113 4.170 0.205 0.000 0.302 179 I C 0.597 176.704 176.117 -0.017 0.000 1.101 179 I CA -0.912 60.309 61.300 -0.132 0.000 1.031 179 I CB 2.252 40.086 38.000 -0.278 0.000 1.231 179 I HN 0.603 nan 8.210 nan 0.000 0.427 180 G N 2.938 111.768 108.800 0.050 0.000 2.138 180 G HA2 -0.203 3.880 3.960 0.205 0.000 0.193 180 G HA3 -0.203 3.880 3.960 0.205 0.000 0.193 180 G C -0.071 174.845 174.900 0.028 0.000 0.998 180 G CA 0.063 45.212 45.100 0.081 0.000 0.668 180 G HN 1.126 nan 8.290 nan 0.000 0.516 181 Q N 0.027 119.838 119.800 0.018 0.000 2.349 181 Q HA 0.589 5.052 4.340 0.205 0.000 0.287 181 Q C 0.679 176.679 176.000 0.000 0.000 1.044 181 Q CA 0.195 55.994 55.803 -0.006 0.000 0.918 181 Q CB 0.679 29.411 28.738 -0.010 0.000 1.242 181 Q HN 0.194 nan 8.270 nan 0.000 0.405 182 R N 2.154 122.636 120.500 -0.031 0.000 2.690 182 R HA 0.087 4.549 4.340 0.205 0.000 0.419 182 R C 0.457 176.737 176.300 -0.033 0.000 1.090 182 R CA 0.027 56.109 56.100 -0.030 0.000 1.064 182 R CB 0.203 30.460 30.300 -0.071 0.000 1.391 182 R HN 0.959 nan 8.270 nan 0.000 0.586 183 Q N 0.271 120.052 119.800 -0.032 0.000 2.049 183 Q HA 0.029 4.492 4.340 0.205 0.000 0.198 183 Q C 0.192 176.171 176.000 -0.036 0.000 0.971 183 Q CA 1.353 57.136 55.803 -0.033 0.000 0.833 183 Q CB 0.428 29.145 28.738 -0.034 0.000 0.896 183 Q HN 0.353 nan 8.270 nan 0.000 0.434 184 G N -0.859 107.914 108.800 -0.045 0.000 2.328 184 G HA2 0.249 4.332 3.960 0.205 0.000 0.295 184 G HA3 0.249 4.332 3.960 0.205 0.000 0.295 184 G C -1.674 173.166 174.900 -0.100 0.000 1.413 184 G CA -0.995 44.059 45.100 -0.077 0.000 0.817 184 G HN 0.152 nan 8.290 nan 0.000 0.546 185 L N 1.591 122.713 121.223 -0.169 0.000 2.578 185 L HA 0.272 4.734 4.340 0.205 0.000 0.279 185 L C 1.628 178.407 176.870 -0.152 0.000 1.227 185 L CA 0.072 54.791 54.840 -0.201 0.000 0.900 185 L CB 0.535 42.393 42.059 -0.336 0.000 1.144 185 L HN 0.761 nan 8.230 nan 0.000 0.496 186 S N 2.718 118.340 115.700 -0.130 0.000 2.634 186 S HA 0.131 4.724 4.470 0.205 0.000 0.261 186 S C 0.981 175.513 174.600 -0.112 0.000 1.271 186 S CA -0.520 57.619 58.200 -0.102 0.000 0.985 186 S CB 1.204 64.355 63.200 -0.083 0.000 0.968 186 S HN 0.718 nan 8.310 nan 0.000 0.568 187 K N 0.106 120.455 120.400 -0.085 0.000 2.063 187 K HA -0.091 4.352 4.320 0.205 0.000 0.208 187 K C 1.883 178.432 176.600 -0.086 0.000 1.048 187 K CA 1.720 57.961 56.287 -0.076 0.000 0.928 187 K CB -0.457 32.011 32.500 -0.053 0.000 0.713 187 K HN 0.754 nan 8.250 nan 0.000 0.442 188 I N 1.335 121.850 120.570 -0.091 0.000 2.315 188 I HA -0.250 4.043 4.170 0.205 0.000 0.248 188 I C 1.750 177.777 176.117 -0.150 0.000 1.117 188 I CA 1.033 62.272 61.300 -0.102 0.000 1.404 188 I CB -0.284 37.657 38.000 -0.098 0.000 1.071 188 I HN 0.212 nan 8.210 nan 0.000 0.419 189 D N 1.122 121.411 120.400 -0.186 0.000 2.123 189 D HA -0.183 4.579 4.640 0.205 0.000 0.196 189 D C 2.243 178.374 176.300 -0.282 0.000 0.992 189 D CA 1.549 55.379 54.000 -0.283 0.000 0.833 189 D CB -0.184 40.452 40.800 -0.273 0.000 0.954 189 D HN 0.358 nan 8.370 nan 0.000 0.455 190 I N 0.405 120.859 120.570 -0.194 0.000 2.252 190 I HA -0.225 4.068 4.170 0.205 0.000 0.245 190 I C 2.413 178.480 176.117 -0.083 0.000 1.102 190 I CA 0.347 61.563 61.300 -0.140 0.000 1.385 190 I CB -0.126 37.802 38.000 -0.120 0.000 1.064 190 I HN -0.019 nan 8.210 nan 0.000 0.414 191 L N 1.124 122.301 121.223 -0.077 0.000 2.043 191 L HA -0.230 4.232 4.340 0.205 0.000 0.212 191 L C 2.591 179.448 176.870 -0.022 0.000 1.075 191 L CA 1.879 56.695 54.840 -0.040 0.000 0.752 191 L CB -0.578 41.456 42.059 -0.040 0.000 0.891 191 L HN 0.079 nan 8.230 nan 0.000 0.432 192 R N -0.580 119.881 120.500 -0.065 0.000 2.081 192 R HA -0.121 4.342 4.340 0.205 0.000 0.235 192 R C 2.283 178.662 176.300 0.132 0.000 1.131 192 R CA 1.924 58.021 56.100 -0.005 0.000 0.960 192 R CB -0.519 29.701 30.300 -0.133 0.000 0.856 192 R HN 0.424 nan 8.270 nan 0.000 0.436 193 I N 1.160 121.756 120.570 0.044 0.000 2.127 193 I HA -0.319 3.974 4.170 0.205 0.000 0.241 193 I C 1.845 178.131 176.117 0.282 0.000 1.075 193 I CA 1.219 62.694 61.300 0.291 0.000 1.334 193 I CB -0.388 37.736 38.000 0.207 0.000 1.040 193 I HN 0.184 nan 8.210 nan 0.000 0.405 194 N N 0.964 119.750 118.700 0.143 0.000 2.166 194 N HA -0.163 4.700 4.740 0.205 0.000 0.186 194 N C 1.765 177.331 175.510 0.092 0.000 1.019 194 N CA 1.255 54.373 53.050 0.114 0.000 0.856 194 N CB -0.185 38.337 38.487 0.059 0.000 0.993 194 N HN 0.415 nan 8.380 nan 0.000 0.426 195 K N 0.426 120.865 120.400 0.066 0.000 2.025 195 K HA -0.070 4.373 4.320 0.205 0.000 0.207 195 K C 1.944 178.528 176.600 -0.026 0.000 1.049 195 K CA 0.576 56.877 56.287 0.023 0.000 0.933 195 K CB -0.262 32.249 32.500 0.018 0.000 0.714 195 K HN 0.009 nan 8.250 nan 0.000 0.438 196 L N 0.170 121.370 121.223 -0.039 0.000 2.046 196 L HA -0.172 4.291 4.340 0.205 0.000 0.208 196 L C 1.407 177.993 176.870 -0.474 0.000 1.077 196 L CA 1.813 56.459 54.840 -0.323 0.000 0.747 196 L CB -0.283 41.528 42.059 -0.414 0.000 0.896 196 L HN 0.159 nan 8.230 nan 0.000 0.432 197 Y N -0.183 120.086 120.300 -0.052 0.000 2.468 197 Y HA 0.408 5.078 4.550 0.200 0.000 0.268 197 Y C 1.640 177.532 175.900 -0.013 0.000 1.177 197 Y CA 0.038 58.121 58.100 -0.030 0.000 1.265 197 Y CB -0.255 38.215 38.460 0.016 0.000 1.103 197 Y HN 0.230 nan 8.280 nan 0.000 0.522 198 G N 0.454 109.291 108.800 0.062 0.000 2.323 198 G HA2 -0.320 3.763 3.960 0.205 0.000 0.292 198 G HA3 -0.320 3.763 3.960 0.205 0.000 0.292 198 G C 0.292 175.229 174.900 0.062 0.000 1.040 198 G CA 0.155 45.281 45.100 0.044 0.000 0.942 198 G HN 0.378 nan 8.290 nan 0.000 0.506 199 c N 0.000 118.647 118.600 0.078 0.000 2.653 199 c HA 0.000 4.693 4.570 0.205 0.000 0.325 199 c CA 0.000 56.365 56.329 0.061 0.000 1.963 199 c CB 0.000 42.549 42.510 0.065 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568