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 3h6t_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANKTVVVTTI LESPYVMMKK NHEMLEGNER YEGYCVDLAA EIAKHCGFKY DATA SEQUENCE KLTIVGDGKY GARDADTKIW NGMVGELVYG KADIAIAPLT ITLVREEVID DATA SEQUENCE FSKPFMSLGI SIMIKKGTPI ESAEDLSKQT EIAYGTLDSG STKEFFRRSK DATA SEQUENCE IAVFDKMWTY MRSAEPSVFV RTTAEGVARV RKSKGKYAYL LESTMNEYIE DATA SEQUENCE QRKPcDTMKV GGNLDSKGYG IATPKGSSLG NAVNLAVLKL SEQGLLDKLK DATA SEQUENCE NKWWYDKGEc G 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 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 N N -0.377 118.332 118.700 0.017 0.000 2.688 3 N HA -0.201 4.539 4.740 0.000 0.000 0.305 3 N C -0.474 175.050 175.510 0.023 0.000 1.206 3 N CA 1.401 54.468 53.050 0.027 0.000 0.738 3 N CB -0.706 37.800 38.487 0.031 0.000 0.999 3 N HN 0.756 nan 8.380 nan 0.000 0.559 4 K N 1.664 122.076 120.400 0.019 0.000 2.259 4 K HA 0.330 4.650 4.320 0.000 0.000 0.249 4 K C -0.603 176.012 176.600 0.024 0.000 0.942 4 K CA -0.781 55.513 56.287 0.011 0.000 0.816 4 K CB 1.473 33.968 32.500 -0.007 0.000 1.155 4 K HN 0.413 nan 8.250 nan 0.000 0.428 5 T N 2.103 116.673 114.554 0.028 0.000 2.834 5 T HA 0.084 4.434 4.350 0.000 0.000 0.298 5 T C -0.163 174.555 174.700 0.030 0.000 0.966 5 T CA -0.437 61.694 62.100 0.052 0.000 1.141 5 T CB 0.531 69.420 68.868 0.034 0.000 0.905 5 T HN 0.219 nan 8.240 nan 0.000 0.535 6 V N 5.275 125.215 119.914 0.044 0.000 2.479 6 V HA 0.066 4.186 4.120 0.000 0.000 0.281 6 V C 0.566 176.672 176.094 0.021 0.000 1.031 6 V CA -0.424 61.838 62.300 -0.064 0.000 1.038 6 V CB 0.765 32.388 31.823 -0.333 0.000 0.981 6 V HN 0.654 nan 8.190 nan 0.000 0.478 7 V N 6.831 126.732 119.914 -0.022 0.000 2.427 7 V HA 0.163 4.283 4.120 0.000 0.000 0.268 7 V C 0.196 176.286 176.094 -0.007 0.000 1.046 7 V CA -0.164 62.137 62.300 0.003 0.000 0.970 7 V CB 1.312 33.125 31.823 -0.017 0.000 1.001 7 V HN 0.610 nan 8.190 nan 0.000 0.476 8 V N 4.703 124.641 119.914 0.040 0.000 2.347 8 V HA 0.298 4.418 4.120 0.000 0.000 0.280 8 V C 0.469 176.547 176.094 -0.026 0.000 1.021 8 V CA -0.214 62.095 62.300 0.015 0.000 0.847 8 V CB 1.637 33.511 31.823 0.084 0.000 0.990 8 V HN 0.913 nan 8.190 nan 0.000 0.444 9 T N 4.011 118.530 114.554 -0.059 0.000 2.845 9 T HA 0.590 4.940 4.350 0.000 0.000 0.288 9 T C -0.149 174.487 174.700 -0.106 0.000 0.980 9 T CA 0.170 62.222 62.100 -0.081 0.000 1.071 9 T CB 1.204 70.024 68.868 -0.080 0.000 0.941 9 T HN 0.914 nan 8.240 nan 0.000 0.487 10 T N 3.452 117.921 114.554 -0.143 0.000 2.671 10 T HA 0.667 5.018 4.350 0.000 0.000 0.300 10 T C -1.781 172.789 174.700 -0.217 0.000 1.238 10 T CA -0.673 61.323 62.100 -0.174 0.000 1.020 10 T CB 1.113 69.876 68.868 -0.175 0.000 1.503 10 T HN 0.672 nan 8.240 nan 0.000 0.497 11 I N 1.437 121.862 120.570 -0.241 0.000 2.686 11 I HA 0.522 4.692 4.170 0.000 0.000 0.295 11 I C -1.049 174.958 176.117 -0.183 0.000 1.114 11 I CA -1.282 59.864 61.300 -0.257 0.000 1.038 11 I CB 1.743 39.483 38.000 -0.434 0.000 1.238 11 I HN 0.589 nan 8.210 nan 0.000 0.420 12 L N 6.110 127.250 121.223 -0.138 0.000 2.536 12 L HA 0.232 4.572 4.340 0.000 0.000 0.282 12 L C -0.588 176.266 176.870 -0.025 0.000 1.147 12 L CA 0.442 55.237 54.840 -0.075 0.000 0.936 12 L CB -0.286 41.747 42.059 -0.044 0.000 1.279 12 L HN 0.487 nan 8.230 nan 0.000 0.461 13 E N 2.057 122.260 120.200 0.006 0.000 2.294 13 E HA 0.265 4.615 4.350 0.000 0.000 0.272 13 E C -1.022 175.615 176.600 0.062 0.000 0.896 13 E CA -0.391 56.065 56.400 0.093 0.000 0.802 13 E CB 1.461 31.265 29.700 0.173 0.000 1.267 13 E HN 0.334 nan 8.360 nan 0.000 0.406 14 S N 5.870 121.541 115.700 -0.049 0.000 2.549 14 S HA 0.245 4.715 4.470 0.000 0.000 0.279 14 S C -1.885 172.224 174.600 -0.818 0.000 1.321 14 S CA -0.741 57.260 58.200 -0.332 0.000 1.054 14 S CB 0.884 63.998 63.200 -0.142 0.000 0.899 14 S HN 0.514 nan 8.310 nan 0.000 0.497 15 P HA 0.228 nan 4.420 nan 0.000 0.262 15 P C -0.213 176.524 177.300 -0.938 0.000 1.651 15 P CA -0.153 62.283 63.100 -1.107 0.000 1.119 15 P CB -0.016 30.919 31.700 -1.275 0.000 1.552 16 Y N 0.049 120.085 120.300 -0.440 0.000 2.153 16 Y HA 0.017 4.567 4.550 0.000 0.000 0.289 16 Y C 1.456 177.179 175.900 -0.294 0.000 1.127 16 Y CA 1.061 59.012 58.100 -0.249 0.000 1.131 16 Y CB -0.260 38.133 38.460 -0.112 0.000 0.995 16 Y HN -0.229 nan 8.280 nan 0.000 0.505 17 V N 1.170 121.026 119.914 -0.097 0.000 2.668 17 V HA 0.406 4.526 4.120 0.000 0.000 0.304 17 V C -0.614 175.420 176.094 -0.101 0.000 1.071 17 V CA -0.956 61.264 62.300 -0.134 0.000 0.894 17 V CB 1.879 33.616 31.823 -0.143 0.000 1.008 17 V HN 0.105 nan 8.190 nan 0.000 0.425 18 M N 4.316 123.882 119.600 -0.056 0.000 2.575 18 M HA 0.642 5.122 4.480 0.000 0.000 0.284 18 M C -1.123 175.238 176.300 0.102 0.000 1.253 18 M CA -0.794 54.510 55.300 0.007 0.000 0.861 18 M CB 2.435 35.019 32.600 -0.026 0.000 1.733 18 M HN 0.327 nan 8.290 nan 0.000 0.462 19 M N 1.756 121.400 119.600 0.073 0.000 2.185 19 M HA 0.340 4.821 4.480 0.000 0.000 0.357 19 M C -0.227 176.120 176.300 0.079 0.000 1.260 19 M CA 0.111 55.421 55.300 0.017 0.000 1.124 19 M CB 0.107 32.632 32.600 -0.126 0.000 1.600 19 M HN 0.539 nan 8.290 nan 0.000 0.467 20 K N 1.607 122.056 120.400 0.082 0.000 2.319 20 K HA 0.039 4.359 4.320 0.000 0.000 0.265 20 K C 1.105 177.794 176.600 0.149 0.000 1.000 20 K CA -0.145 56.209 56.287 0.111 0.000 0.943 20 K CB 1.043 33.589 32.500 0.077 0.000 0.950 20 K HN 0.540 nan 8.250 nan 0.000 0.485 21 K N 1.625 122.085 120.400 0.099 0.000 2.059 21 K HA -0.216 4.104 4.320 0.000 0.000 0.212 21 K C 0.985 177.594 176.600 0.015 0.000 1.050 21 K CA 2.084 58.413 56.287 0.069 0.000 0.927 21 K CB 0.021 32.549 32.500 0.047 0.000 0.714 21 K HN 0.618 nan 8.250 nan 0.000 0.447 22 N N 0.041 118.735 118.700 -0.010 0.000 2.321 22 N HA -0.051 4.689 4.740 0.000 0.000 0.242 22 N C 0.749 176.182 175.510 -0.128 0.000 1.141 22 N CA 0.103 53.100 53.050 -0.088 0.000 0.864 22 N CB -0.313 38.143 38.487 -0.051 0.000 1.100 22 N HN 0.412 nan 8.380 nan 0.000 0.510 23 H N 0.005 119.043 119.070 -0.053 0.000 2.431 23 H HA -0.114 4.442 4.556 0.000 0.000 0.297 23 H C 1.316 176.591 175.328 -0.088 0.000 1.115 23 H CA 1.837 57.825 56.048 -0.099 0.000 1.277 23 H CB -0.275 29.403 29.762 -0.139 0.000 1.372 23 H HN 0.304 nan 8.280 nan 0.000 0.516 24 E N -0.452 119.401 120.200 -0.579 0.000 2.265 24 E HA -0.073 4.277 4.350 0.000 0.000 0.196 24 E C 0.971 177.493 176.600 -0.130 0.000 0.996 24 E CA 1.142 57.360 56.400 -0.302 0.000 0.832 24 E CB 0.107 29.598 29.700 -0.349 0.000 0.756 24 E HN 0.476 nan 8.360 nan 0.000 0.491 25 M N 0.163 119.692 119.600 -0.119 0.000 2.419 25 M HA 0.249 4.729 4.480 0.000 0.000 0.252 25 M C -0.317 175.954 176.300 -0.047 0.000 1.143 25 M CA 0.299 55.557 55.300 -0.069 0.000 0.985 25 M CB -0.034 32.528 32.600 -0.063 0.000 1.489 25 M HN -0.034 nan 8.290 nan 0.000 0.484 26 L N 0.117 121.314 121.223 -0.044 0.000 2.256 26 L HA 0.585 4.925 4.340 0.000 0.000 0.261 26 L C -0.089 176.758 176.870 -0.040 0.000 1.022 26 L CA -0.815 54.003 54.840 -0.037 0.000 0.828 26 L CB 2.119 44.156 42.059 -0.037 0.000 1.374 26 L HN 0.138 nan 8.230 nan 0.000 0.436 27 E N -0.850 119.323 120.200 -0.044 0.000 2.429 27 E HA 0.654 5.004 4.350 0.000 0.000 0.276 27 E C -0.186 176.384 176.600 -0.049 0.000 0.953 27 E CA -0.573 55.801 56.400 -0.045 0.000 0.787 27 E CB 2.072 31.755 29.700 -0.027 0.000 1.307 27 E HN 0.733 nan 8.360 nan 0.000 0.458 28 G N 2.009 110.788 108.800 -0.036 0.000 2.566 28 G HA2 -0.368 3.592 3.960 0.000 0.000 0.280 28 G HA3 -0.368 3.592 3.960 0.000 0.000 0.280 28 G C 0.384 175.291 174.900 0.012 0.000 1.225 28 G CA 0.400 45.493 45.100 -0.012 0.000 0.966 28 G HN 0.628 nan 8.290 nan 0.000 0.560 29 N N 1.387 120.103 118.700 0.026 0.000 2.443 29 N HA -0.037 4.703 4.740 0.000 0.000 0.184 29 N C 1.795 177.361 175.510 0.093 0.000 1.037 29 N CA 1.369 54.493 53.050 0.122 0.000 0.896 29 N CB -0.172 38.323 38.487 0.014 0.000 0.959 29 N HN 0.576 nan 8.380 nan 0.000 0.442 30 E N 0.739 120.938 120.200 -0.002 0.000 2.418 30 E HA -0.040 4.310 4.350 0.000 0.000 0.197 30 E C 1.518 178.072 176.600 -0.076 0.000 1.026 30 E CA 0.238 56.630 56.400 -0.014 0.000 0.862 30 E CB -0.030 29.659 29.700 -0.018 0.000 0.799 30 E HN 0.429 nan 8.360 nan 0.000 0.518 31 R N -0.406 119.950 120.500 -0.239 0.000 2.235 31 R HA -0.017 4.323 4.340 0.000 0.000 0.213 31 R C 0.181 176.170 176.300 -0.517 0.000 1.059 31 R CA 0.550 56.394 56.100 -0.427 0.000 0.997 31 R CB 0.125 29.990 30.300 -0.725 0.000 0.884 31 R HN 0.098 nan 8.270 nan 0.000 0.462 32 Y N 0.417 120.729 120.300 0.020 0.000 2.528 32 Y HA 0.318 4.868 4.550 0.000 0.000 0.335 32 Y C 0.115 176.022 175.900 0.011 0.000 1.093 32 Y CA -1.476 56.623 58.100 -0.002 0.000 1.134 32 Y CB 1.264 39.712 38.460 -0.020 0.000 1.253 32 Y HN -0.009 nan 8.280 nan 0.000 0.478 33 E N -0.101 120.188 120.200 0.147 0.000 2.413 33 E HA 0.807 5.157 4.350 0.000 0.000 0.277 33 E C -0.755 175.708 176.600 -0.227 0.000 0.958 33 E CA -1.195 55.242 56.400 0.061 0.000 0.779 33 E CB 2.560 32.363 29.700 0.171 0.000 1.278 33 E HN 0.931 nan 8.360 nan 0.000 0.456 34 G N 0.176 108.613 108.800 -0.605 0.000 2.351 34 G HA2 -0.136 3.824 3.960 0.000 0.000 0.353 34 G HA3 -0.136 3.824 3.960 0.000 0.000 0.353 34 G C -0.547 173.628 174.900 -1.208 0.000 1.358 34 G CA -0.327 43.883 45.100 -1.484 0.000 0.995 34 G HN 0.628 nan 8.290 nan 0.000 0.611 35 Y N -0.008 119.385 120.300 -1.512 0.000 2.081 35 Y HA -0.190 4.361 4.550 0.000 0.000 0.280 35 Y C 3.038 178.835 175.900 -0.172 0.000 1.163 35 Y CA 3.213 60.969 58.100 -0.572 0.000 1.135 35 Y CB -0.497 37.864 38.460 -0.166 0.000 0.970 35 Y HN 0.581 nan 8.280 nan 0.000 0.498 36 C N -0.847 118.523 119.300 0.116 0.000 2.432 36 C HA -0.080 4.380 4.460 0.000 0.000 0.282 36 C C 2.742 177.670 174.990 -0.103 0.000 1.388 36 C CA 0.836 59.879 59.018 0.041 0.000 1.777 36 C CB -1.234 26.572 27.740 0.109 0.000 1.882 36 C HN 0.524 nan 8.230 nan 0.000 0.520 37 V N 0.910 120.756 119.914 -0.115 0.000 2.379 37 V HA -0.147 3.973 4.120 0.000 0.000 0.245 37 V C 2.073 178.148 176.094 -0.031 0.000 1.044 37 V CA 2.027 64.304 62.300 -0.039 0.000 1.036 37 V CB -0.598 31.229 31.823 0.007 0.000 0.664 37 V HN 0.430 nan 8.190 nan 0.000 0.453 38 D N 0.012 120.376 120.400 -0.060 0.000 2.144 38 D HA -0.119 4.522 4.640 0.000 0.000 0.200 38 D C 1.928 178.147 176.300 -0.134 0.000 0.978 38 D CA 0.977 54.959 54.000 -0.030 0.000 0.833 38 D CB -0.198 40.637 40.800 0.059 0.000 0.961 38 D HN 0.324 nan 8.370 nan 0.000 0.470 39 L N 0.829 121.893 121.223 -0.265 0.000 2.056 39 L HA 0.008 4.348 4.340 0.000 0.000 0.207 39 L C 2.097 178.818 176.870 -0.249 0.000 1.078 39 L CA 1.465 56.123 54.840 -0.303 0.000 0.749 39 L CB -0.780 41.013 42.059 -0.444 0.000 0.901 39 L HN -0.040 nan 8.230 nan 0.000 0.433 40 A N -0.257 122.418 122.820 -0.243 0.000 1.865 40 A HA -0.197 4.123 4.320 0.000 0.000 0.217 40 A C 2.482 179.794 177.584 -0.452 0.000 1.191 40 A CA 2.182 54.012 52.037 -0.345 0.000 0.623 40 A CB -1.330 17.486 19.000 -0.307 0.000 0.826 40 A HN 0.566 nan 8.150 nan 0.000 0.444 41 A N -0.716 121.972 122.820 -0.221 0.000 1.908 41 A HA -0.198 4.122 4.320 0.000 0.000 0.218 41 A C 1.990 179.498 177.584 -0.127 0.000 1.181 41 A CA 1.888 53.879 52.037 -0.076 0.000 0.627 41 A CB -0.484 18.558 19.000 0.069 0.000 0.818 41 A HN 0.490 nan 8.150 nan 0.000 0.445 42 E N -0.173 119.965 120.200 -0.104 0.000 2.047 42 E HA -0.138 4.212 4.350 0.000 0.000 0.191 42 E C 2.108 178.690 176.600 -0.030 0.000 0.987 42 E CA 0.896 57.284 56.400 -0.020 0.000 0.799 42 E CB -0.373 29.320 29.700 -0.012 0.000 0.752 42 E HN 0.556 nan 8.360 nan 0.000 0.449 43 I N 1.186 121.661 120.570 -0.159 0.000 2.127 43 I HA -0.240 3.931 4.170 0.000 0.000 0.241 43 I C 2.459 178.341 176.117 -0.392 0.000 1.075 43 I CA 1.256 62.451 61.300 -0.175 0.000 1.334 43 I CB -1.560 36.353 38.000 -0.145 0.000 1.040 43 I HN -0.042 nan 8.210 nan 0.000 0.405 44 A N 0.489 122.886 122.820 -0.706 0.000 1.940 44 A HA -0.269 4.051 4.320 0.000 0.000 0.219 44 A C 2.453 179.608 177.584 -0.714 0.000 1.176 44 A CA 2.079 53.316 52.037 -1.332 0.000 0.631 44 A CB -0.603 17.850 19.000 -0.911 0.000 0.814 44 A HN 0.401 nan 8.150 nan 0.000 0.446 45 K N -1.360 118.827 120.400 -0.356 0.000 2.057 45 K HA -0.161 4.159 4.320 0.000 0.000 0.206 45 K C 1.940 178.381 176.600 -0.265 0.000 1.050 45 K CA 1.458 57.597 56.287 -0.247 0.000 0.935 45 K CB -0.242 32.142 32.500 -0.193 0.000 0.715 45 K HN 0.658 nan 8.250 nan 0.000 0.439 46 H N -1.309 117.651 119.070 -0.182 0.000 2.502 46 H HA -0.004 4.552 4.556 0.000 0.000 0.283 46 H C 1.677 176.948 175.328 -0.095 0.000 1.015 46 H CA 1.041 57.022 56.048 -0.112 0.000 1.298 46 H CB 0.282 29.992 29.762 -0.085 0.000 1.411 46 H HN 0.309 nan 8.280 nan 0.000 0.556 47 C N -0.433 118.831 119.300 -0.059 0.000 2.780 47 C HA 0.261 4.722 4.460 0.000 0.000 0.267 47 C C 1.617 176.625 174.990 0.030 0.000 1.266 47 C CA 0.593 59.626 59.018 0.025 0.000 1.709 47 C CB -0.250 27.587 27.740 0.160 0.000 1.975 47 C HN 0.782 nan 8.230 nan 0.000 0.582 48 G N 1.739 110.477 108.800 -0.105 0.000 2.256 48 G HA2 -0.215 3.745 3.960 0.000 0.000 0.272 48 G HA3 -0.215 3.745 3.960 0.000 0.000 0.272 48 G C -0.327 174.622 174.900 0.081 0.000 1.076 48 G CA 0.469 45.551 45.100 -0.030 0.000 0.882 48 G HN 0.743 nan 8.290 nan 0.000 0.497 49 F N -1.541 118.436 119.950 0.044 0.000 2.588 49 F HA 0.877 5.404 4.527 0.000 0.000 0.314 49 F C -0.160 175.717 175.800 0.128 0.000 1.069 49 F CA -2.402 55.636 58.000 0.063 0.000 0.931 49 F CB 1.219 40.248 39.000 0.049 0.000 1.260 49 F HN 0.022 nan 8.300 nan 0.000 0.465 50 K N 1.766 122.425 120.400 0.431 0.000 2.098 50 K HA 0.496 4.816 4.320 0.000 0.000 0.258 50 K C -1.519 175.379 176.600 0.496 0.000 0.973 50 K CA -0.681 55.803 56.287 0.329 0.000 0.898 50 K CB 1.899 34.480 32.500 0.134 0.000 1.057 50 K HN 0.873 nan 8.250 nan 0.000 0.447 51 Y N -1.410 119.015 120.300 0.208 0.000 2.677 51 Y HA 0.672 5.222 4.550 0.000 0.000 0.334 51 Y C -1.253 174.705 175.900 0.098 0.000 1.154 51 Y CA -1.646 56.563 58.100 0.182 0.000 1.070 51 Y CB 1.239 39.867 38.460 0.280 0.000 1.294 51 Y HN 0.389 nan 8.280 nan 0.000 0.475 52 K N 1.724 122.199 120.400 0.126 0.000 2.578 52 K HA 0.510 4.830 4.320 0.000 0.000 0.250 52 K C -2.059 174.619 176.600 0.131 0.000 0.955 52 K CA -0.486 55.820 56.287 0.031 0.000 0.825 52 K CB 0.995 33.507 32.500 0.020 0.000 1.151 52 K HN 0.859 nan 8.250 nan 0.000 0.432 53 L N 3.709 125.019 121.223 0.146 0.000 2.367 53 L HA 0.407 4.747 4.340 0.000 0.000 0.275 53 L C 0.144 177.021 176.870 0.010 0.000 1.129 53 L CA -0.144 54.751 54.840 0.091 0.000 0.839 53 L CB 1.068 43.167 42.059 0.066 0.000 1.133 53 L HN 0.849 nan 8.230 nan 0.000 0.453 54 T N 1.169 115.689 114.554 -0.056 0.000 2.921 54 T HA 0.526 4.876 4.350 0.000 0.000 0.297 54 T C -0.444 174.181 174.700 -0.124 0.000 1.013 54 T CA -0.885 61.180 62.100 -0.059 0.000 0.990 54 T CB 1.397 70.254 68.868 -0.018 0.000 1.023 54 T HN 0.164 nan 8.240 nan 0.000 0.447 55 I N 4.208 124.699 120.570 -0.132 0.000 2.441 55 I HA 0.193 4.363 4.170 0.000 0.000 0.287 55 I C 1.097 177.159 176.117 -0.092 0.000 1.049 55 I CA -0.855 60.358 61.300 -0.146 0.000 1.381 55 I CB 0.681 38.607 38.000 -0.123 0.000 1.409 55 I HN 0.674 nan 8.210 nan 0.000 0.523 56 V N 4.421 124.271 119.914 -0.107 0.000 2.644 56 V HA 0.075 4.195 4.120 0.000 0.000 0.305 56 V C 1.648 177.713 176.094 -0.049 0.000 1.053 56 V CA 0.197 62.451 62.300 -0.076 0.000 1.186 56 V CB -0.338 31.427 31.823 -0.097 0.000 0.895 56 V HN 1.004 nan 8.190 nan 0.000 0.490 57 G N 3.575 112.361 108.800 -0.024 0.000 2.446 57 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 57 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 57 G C 0.912 175.808 174.900 -0.007 0.000 1.168 57 G CA 0.931 46.024 45.100 -0.010 0.000 0.771 57 G HN 1.014 nan 8.290 nan 0.000 0.551 58 D N -0.285 120.115 120.400 -0.001 0.000 2.328 58 D HA 0.206 4.846 4.640 0.000 0.000 0.226 58 D C 1.693 177.993 176.300 0.000 0.000 1.066 58 D CA 0.408 54.412 54.000 0.008 0.000 0.861 58 D CB -0.770 40.045 40.800 0.025 0.000 0.912 58 D HN 0.453 nan 8.370 nan 0.000 0.521 59 G N 0.398 109.181 108.800 -0.028 0.000 2.296 59 G HA2 -0.353 3.607 3.960 0.000 0.000 0.282 59 G HA3 -0.353 3.607 3.960 0.000 0.000 0.282 59 G C 0.050 174.918 174.900 -0.053 0.000 1.014 59 G CA 0.700 45.769 45.100 -0.052 0.000 0.812 59 G HN 0.509 nan 8.290 nan 0.000 0.508 60 K N -1.886 118.489 120.400 -0.042 0.000 2.238 60 K HA 0.609 4.929 4.320 0.000 0.000 0.239 60 K C 0.597 177.164 176.600 -0.055 0.000 0.987 60 K CA -1.082 55.216 56.287 0.018 0.000 0.857 60 K CB 1.155 33.707 32.500 0.087 0.000 1.154 60 K HN -0.000 nan 8.250 nan 0.000 0.439 61 Y N 0.320 120.653 120.300 0.056 0.000 2.177 61 Y HA 0.122 4.672 4.550 0.000 0.000 0.291 61 Y C 1.094 177.048 175.900 0.091 0.000 1.117 61 Y CA 1.019 59.149 58.100 0.051 0.000 1.114 61 Y CB 0.551 39.040 38.460 0.049 0.000 1.017 61 Y HN 0.771 nan 8.280 nan 0.000 0.505 62 G N -0.688 108.298 108.800 0.310 0.000 1.875 62 G HA2 0.502 4.463 3.960 0.000 0.000 0.218 62 G HA3 0.502 4.463 3.960 0.000 0.000 0.218 62 G C -1.761 173.396 174.900 0.428 0.000 1.648 62 G CA -0.317 44.987 45.100 0.340 0.000 0.941 62 G HN 0.408 nan 8.290 nan 0.000 0.689 63 A N 2.534 125.571 122.820 0.362 0.000 2.556 63 A HA 0.935 5.256 4.320 0.000 0.000 0.294 63 A C -0.367 177.094 177.584 -0.206 0.000 1.091 63 A CA -0.880 51.228 52.037 0.118 0.000 0.704 63 A CB 1.876 20.899 19.000 0.039 0.000 1.300 63 A HN 0.859 nan 8.150 nan 0.000 0.406 64 R N 1.554 121.632 120.500 -0.703 0.000 2.229 64 R HA 0.201 4.541 4.340 0.000 0.000 0.332 64 R C -1.082 174.964 176.300 -0.423 0.000 0.989 64 R CA -0.504 55.049 56.100 -0.911 0.000 0.842 64 R CB 0.707 30.120 30.300 -1.479 0.000 1.119 64 R HN 0.873 nan 8.270 nan 0.000 0.456 65 D N 3.442 123.683 120.400 -0.265 0.000 2.450 65 D HA -0.036 4.604 4.640 0.000 0.000 0.247 65 D C 0.787 176.996 176.300 -0.151 0.000 1.162 65 D CA 0.314 54.224 54.000 -0.151 0.000 0.879 65 D CB 1.455 42.202 40.800 -0.089 0.000 1.163 65 D HN 0.675 nan 8.370 nan 0.000 0.472 66 A N 4.718 127.469 122.820 -0.114 0.000 2.019 66 A HA -0.180 4.140 4.320 0.000 0.000 0.219 66 A C 1.566 179.111 177.584 -0.064 0.000 1.164 66 A CA 1.272 53.256 52.037 -0.090 0.000 0.644 66 A CB 0.041 19.006 19.000 -0.059 0.000 0.805 66 A HN 0.633 nan 8.150 nan 0.000 0.449 67 D N -0.600 119.768 120.400 -0.053 0.000 2.278 67 D HA -0.080 4.560 4.640 0.000 0.000 0.228 67 D C 2.291 178.569 176.300 -0.037 0.000 1.020 67 D CA 2.224 56.202 54.000 -0.037 0.000 0.922 67 D CB -1.186 39.597 40.800 -0.028 0.000 1.051 67 D HN 0.515 nan 8.370 nan 0.000 0.452 68 T N -0.816 113.715 114.554 -0.038 0.000 3.007 68 T HA -0.109 4.241 4.350 0.000 0.000 0.270 68 T C 0.830 175.512 174.700 -0.031 0.000 1.107 68 T CA 0.826 62.907 62.100 -0.031 0.000 1.118 68 T CB -0.038 68.811 68.868 -0.031 0.000 0.889 68 T HN -0.022 nan 8.240 nan 0.000 0.506 69 K N 0.182 120.546 120.400 -0.059 0.000 3.281 69 K HA -0.112 4.208 4.320 0.000 0.000 0.295 69 K C -0.206 176.367 176.600 -0.045 0.000 1.233 69 K CA 0.493 56.734 56.287 -0.076 0.000 0.866 69 K CB -2.672 29.814 32.500 -0.023 0.000 1.265 69 K HN 0.602 nan 8.250 nan 0.000 0.482 70 I N 0.457 121.011 120.570 -0.026 0.000 2.353 70 I HA 0.216 4.386 4.170 0.000 0.000 0.293 70 I C 0.599 176.784 176.117 0.114 0.000 0.992 70 I CA -0.791 60.572 61.300 0.104 0.000 1.268 70 I CB 0.581 38.600 38.000 0.032 0.000 1.387 70 I HN -0.041 nan 8.210 nan 0.000 0.478 71 W N 6.264 127.731 121.300 0.280 0.000 2.238 71 W HA 0.162 4.822 4.660 0.000 0.000 0.321 71 W C 0.572 177.216 176.519 0.209 0.000 1.293 71 W CA -0.062 57.396 57.345 0.188 0.000 1.204 71 W CB 0.489 30.002 29.460 0.087 0.000 1.167 71 W HN 0.534 nan 8.180 nan 0.000 0.553 72 N N 1.575 120.492 118.700 0.362 0.000 2.776 72 N HA 0.751 5.492 4.740 0.000 0.000 0.319 72 N C 0.733 176.377 175.510 0.224 0.000 1.316 72 N CA 0.025 53.219 53.050 0.239 0.000 0.890 72 N CB -0.501 38.070 38.487 0.141 0.000 1.165 72 N HN 0.650 nan 8.380 nan 0.000 0.596 73 G N -0.508 108.374 108.800 0.137 0.000 2.591 73 G HA2 -0.337 3.623 3.960 0.000 0.000 0.278 73 G HA3 -0.337 3.623 3.960 0.000 0.000 0.278 73 G C 0.759 175.691 174.900 0.053 0.000 1.293 73 G CA 0.838 45.988 45.100 0.083 0.000 0.930 73 G HN 0.677 nan 8.290 nan 0.000 0.562 74 M N -0.758 118.841 119.600 -0.002 0.000 2.159 74 M HA -0.114 4.366 4.480 0.000 0.000 0.263 74 M C 2.797 179.065 176.300 -0.054 0.000 1.063 74 M CA 1.967 57.242 55.300 -0.043 0.000 1.110 74 M CB -0.563 31.989 32.600 -0.080 0.000 1.374 74 M HN 0.357 nan 8.290 nan 0.000 0.411 75 V N 0.290 120.184 119.914 -0.033 0.000 2.343 75 V HA -0.208 3.912 4.120 0.000 0.000 0.247 75 V C 2.587 178.559 176.094 -0.203 0.000 1.051 75 V CA 2.193 64.383 62.300 -0.182 0.000 1.036 75 V CB -1.659 30.023 31.823 -0.235 0.000 0.654 75 V HN 0.634 nan 8.190 nan 0.000 0.451 76 G N -0.380 108.434 108.800 0.023 0.000 2.418 76 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 76 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 76 G C 1.441 176.378 174.900 0.061 0.000 1.158 76 G CA 0.678 45.853 45.100 0.126 0.000 0.771 76 G HN 0.496 nan 8.290 nan 0.000 0.545 77 E N 0.535 120.756 120.200 0.034 0.000 2.097 77 E HA -0.117 4.234 4.350 0.000 0.000 0.196 77 E C 2.653 179.216 176.600 -0.063 0.000 1.000 77 E CA 0.771 57.177 56.400 0.009 0.000 0.804 77 E CB -0.352 29.334 29.700 -0.023 0.000 0.740 77 E HN 0.475 nan 8.360 nan 0.000 0.454 78 L N 0.218 121.352 121.223 -0.148 0.000 2.072 78 L HA -0.105 4.235 4.340 0.000 0.000 0.205 78 L C 2.600 179.315 176.870 -0.259 0.000 1.079 78 L CA 0.537 55.256 54.840 -0.201 0.000 0.752 78 L CB -0.439 41.466 42.059 -0.256 0.000 0.906 78 L HN -0.045 nan 8.230 nan 0.000 0.436 79 V N -1.103 118.571 119.914 -0.399 0.000 2.427 79 V HA -0.267 3.854 4.120 0.000 0.000 0.248 79 V C 1.638 177.408 176.094 -0.541 0.000 1.051 79 V CA 1.616 63.572 62.300 -0.573 0.000 1.048 79 V CB -0.558 30.726 31.823 -0.899 0.000 0.666 79 V HN 0.368 nan 8.190 nan 0.000 0.456 80 Y N 0.156 120.431 120.300 -0.041 0.000 2.493 80 Y HA 0.489 5.039 4.550 0.000 0.000 0.275 80 Y C 1.805 177.689 175.900 -0.027 0.000 1.183 80 Y CA -0.044 58.046 58.100 -0.017 0.000 1.258 80 Y CB -0.127 38.337 38.460 0.008 0.000 1.108 80 Y HN 0.280 nan 8.280 nan 0.000 0.521 81 G N -0.014 108.801 108.800 0.025 0.000 2.159 81 G HA2 -0.384 3.576 3.960 0.000 0.000 0.256 81 G HA3 -0.384 3.576 3.960 0.000 0.000 0.256 81 G C 1.283 176.187 174.900 0.008 0.000 0.977 81 G CA 0.656 45.759 45.100 0.004 0.000 0.652 81 G HN 0.366 nan 8.290 nan 0.000 0.531 82 K N 0.126 120.540 120.400 0.024 0.000 2.228 82 K HA 0.536 4.856 4.320 0.000 0.000 0.202 82 K C 1.377 177.969 176.600 -0.015 0.000 1.051 82 K CA 1.411 57.707 56.287 0.014 0.000 0.960 82 K CB 0.156 32.675 32.500 0.033 0.000 0.743 82 K HN 0.926 nan 8.250 nan 0.000 0.458 83 A N -0.092 122.705 122.820 -0.037 0.000 2.454 83 A HA 0.362 4.682 4.320 0.000 0.000 0.302 83 A C -0.625 176.909 177.584 -0.084 0.000 1.079 83 A CA -0.748 51.255 52.037 -0.057 0.000 0.731 83 A CB 1.162 20.124 19.000 -0.063 0.000 1.299 83 A HN 0.038 nan 8.150 nan 0.000 0.413 84 D N 0.048 120.391 120.400 -0.095 0.000 2.346 84 D HA 0.204 4.844 4.640 0.000 0.000 0.206 84 D C 0.077 176.285 176.300 -0.153 0.000 1.001 84 D CA 1.133 55.056 54.000 -0.128 0.000 0.871 84 D CB 0.736 41.447 40.800 -0.149 0.000 0.943 84 D HN 0.482 nan 8.370 nan 0.000 0.518 85 I N -0.414 120.075 120.570 -0.135 0.000 2.842 85 I HA 0.407 4.578 4.170 0.000 0.000 0.296 85 I C -2.116 173.939 176.117 -0.103 0.000 1.538 85 I CA -0.764 60.456 61.300 -0.133 0.000 0.994 85 I CB 2.066 39.978 38.000 -0.147 0.000 1.372 85 I HN -0.202 nan 8.210 nan 0.000 0.478 86 A N 7.502 130.263 122.820 -0.099 0.000 2.318 86 A HA 0.828 5.148 4.320 0.000 0.000 0.317 86 A C -1.123 176.442 177.584 -0.032 0.000 1.159 86 A CA -0.406 51.586 52.037 -0.075 0.000 0.799 86 A CB 0.877 19.824 19.000 -0.089 0.000 1.194 86 A HN 0.552 nan 8.150 nan 0.000 0.479 87 I N 2.485 123.031 120.570 -0.040 0.000 2.563 87 I HA 0.578 4.748 4.170 0.000 0.000 0.276 87 I C 0.177 176.277 176.117 -0.028 0.000 1.074 87 I CA 0.113 61.392 61.300 -0.035 0.000 1.124 87 I CB 1.125 39.067 38.000 -0.096 0.000 1.225 87 I HN 0.811 nan 8.210 nan 0.000 0.482 88 A N 7.050 129.894 122.820 0.041 0.000 2.536 88 A HA 0.762 5.082 4.320 0.000 0.000 0.293 88 A C -2.786 174.747 177.584 -0.085 0.000 1.119 88 A CA -0.918 51.095 52.037 -0.039 0.000 0.654 88 A CB 1.273 20.196 19.000 -0.127 0.000 1.291 88 A HN 0.287 nan 8.150 nan 0.000 0.439 89 P HA 0.277 nan 4.420 nan 0.000 0.226 89 P C -0.868 175.929 177.300 -0.839 0.000 1.783 89 P CA 0.170 62.428 63.100 -1.403 0.000 0.980 89 P CB -0.394 30.125 31.700 -1.969 0.000 1.967 90 L N 1.991 123.082 121.223 -0.220 0.000 2.255 90 L HA 0.322 4.662 4.340 0.000 0.000 0.289 90 L C 0.121 177.120 176.870 0.214 0.000 1.046 90 L CA 0.081 55.003 54.840 0.137 0.000 0.816 90 L CB 0.701 42.914 42.059 0.257 0.000 1.197 90 L HN -0.045 nan 8.230 nan 0.000 0.427 91 T N 6.208 120.867 114.554 0.174 0.000 2.916 91 T HA 0.304 4.654 4.350 0.000 0.000 0.303 91 T C 0.514 175.047 174.700 -0.279 0.000 1.025 91 T CA 0.104 62.225 62.100 0.036 0.000 1.142 91 T CB 0.092 68.948 68.868 -0.020 0.000 0.947 91 T HN 0.407 nan 8.240 nan 0.000 0.544 92 I N 4.207 124.435 120.570 -0.570 0.000 2.452 92 I HA 0.259 4.429 4.170 0.000 0.000 0.287 92 I C 1.050 176.856 176.117 -0.518 0.000 1.079 92 I CA -0.167 60.488 61.300 -1.076 0.000 1.387 92 I CB 0.228 37.708 38.000 -0.867 0.000 1.404 92 I HN 0.711 nan 8.210 nan 0.000 0.522 93 T N 2.865 117.202 114.554 -0.361 0.000 2.883 93 T HA 0.365 4.715 4.350 0.000 0.000 0.296 93 T C 0.769 175.459 174.700 -0.017 0.000 1.117 93 T CA -0.885 61.145 62.100 -0.117 0.000 1.006 93 T CB 1.789 70.645 68.868 -0.019 0.000 1.191 93 T HN 0.432 nan 8.240 nan 0.000 0.508 94 L N 1.533 122.758 121.223 0.003 0.000 1.989 94 L HA -0.104 4.236 4.340 0.000 0.000 0.211 94 L C 2.888 179.811 176.870 0.087 0.000 1.071 94 L CA 2.505 57.365 54.840 0.034 0.000 0.749 94 L CB -0.589 41.480 42.059 0.017 0.000 0.890 94 L HN 0.813 nan 8.230 nan 0.000 0.431 95 V N -2.325 117.662 119.914 0.121 0.000 2.332 95 V HA -0.288 3.832 4.120 0.000 0.000 0.248 95 V C 2.475 178.734 176.094 0.276 0.000 1.055 95 V CA 1.810 64.240 62.300 0.216 0.000 1.038 95 V CB -1.002 30.978 31.823 0.262 0.000 0.651 95 V HN 0.442 nan 8.190 nan 0.000 0.450 96 R N 0.389 121.024 120.500 0.225 0.000 2.073 96 R HA -0.083 4.257 4.340 0.000 0.000 0.229 96 R C 2.427 178.778 176.300 0.085 0.000 1.120 96 R CA 1.461 57.606 56.100 0.076 0.000 0.967 96 R CB -0.428 30.013 30.300 0.236 0.000 0.862 96 R HN 0.610 nan 8.270 nan 0.000 0.436 97 E N 1.502 121.830 120.200 0.213 0.000 2.209 97 E HA -0.203 4.147 4.350 0.000 0.000 0.196 97 E C 1.175 177.814 176.600 0.064 0.000 0.993 97 E CA 1.417 57.932 56.400 0.193 0.000 0.819 97 E CB 0.072 29.864 29.700 0.153 0.000 0.745 97 E HN 0.369 nan 8.360 nan 0.000 0.477 98 E N -0.811 119.421 120.200 0.053 0.000 2.358 98 E HA -0.071 4.280 4.350 0.000 0.000 0.195 98 E C 1.691 178.281 176.600 -0.017 0.000 1.010 98 E CA 1.074 57.494 56.400 0.033 0.000 0.856 98 E CB 0.396 30.139 29.700 0.072 0.000 0.795 98 E HN 0.390 nan 8.360 nan 0.000 0.504 99 V N -1.530 118.325 119.914 -0.099 0.000 3.604 99 V HA 0.287 4.407 4.120 0.000 0.000 0.277 99 V C 0.698 176.622 176.094 -0.284 0.000 1.399 99 V CA -0.329 61.848 62.300 -0.205 0.000 1.034 99 V CB -0.335 31.275 31.823 -0.354 0.000 0.824 99 V HN 0.130 nan 8.190 nan 0.000 0.439 100 I N -3.114 117.286 120.570 -0.284 0.000 3.191 100 I HA 0.714 4.884 4.170 0.000 0.000 0.313 100 I C -1.677 174.266 176.117 -0.291 0.000 1.193 100 I CA -0.816 60.279 61.300 -0.341 0.000 0.968 100 I CB 2.268 39.964 38.000 -0.506 0.000 1.262 100 I HN -0.202 nan 8.210 nan 0.000 0.456 101 D N 2.013 122.230 120.400 -0.306 0.000 2.163 101 D HA 0.544 5.184 4.640 0.000 0.000 0.248 101 D C -1.369 174.747 176.300 -0.308 0.000 1.035 101 D CA 0.262 54.146 54.000 -0.193 0.000 0.872 101 D CB 2.082 42.813 40.800 -0.114 0.000 1.183 101 D HN 0.283 nan 8.370 nan 0.000 0.445 102 F N 0.512 120.444 119.950 -0.029 0.000 2.520 102 F HA 0.206 4.733 4.527 0.000 0.000 0.322 102 F C 1.050 176.858 175.800 0.013 0.000 1.103 102 F CA -0.757 57.241 58.000 -0.004 0.000 0.926 102 F CB 1.639 40.634 39.000 -0.008 0.000 1.154 102 F HN 0.144 nan 8.300 nan 0.000 0.453 103 S N 1.674 117.524 115.700 0.251 0.000 2.641 103 S HA 0.480 4.950 4.470 0.000 0.000 0.261 103 S C -0.204 174.493 174.600 0.162 0.000 1.257 103 S CA -0.880 57.421 58.200 0.169 0.000 0.983 103 S CB 0.734 64.034 63.200 0.167 0.000 0.990 103 S HN 0.449 nan 8.310 nan 0.000 0.572 104 K N 2.254 122.720 120.400 0.110 0.000 2.355 104 K HA 0.300 4.620 4.320 0.000 0.000 0.270 104 K C -2.253 174.399 176.600 0.087 0.000 1.003 104 K CA -1.581 54.748 56.287 0.069 0.000 0.957 104 K CB -0.014 32.515 32.500 0.049 0.000 0.939 104 K HN 0.504 nan 8.250 nan 0.000 0.482 105 P HA -0.095 nan 4.420 nan 0.000 0.265 105 P C -0.215 177.100 177.300 0.026 0.000 1.187 105 P CA 0.331 63.390 63.100 -0.068 0.000 0.766 105 P CB 0.269 31.868 31.700 -0.169 0.000 0.820 106 F N 0.800 120.797 119.950 0.079 0.000 2.720 106 F HA 0.524 5.051 4.527 0.000 0.000 0.301 106 F C 0.529 176.393 175.800 0.107 0.000 1.103 106 F CA -0.493 57.573 58.000 0.110 0.000 1.291 106 F CB 0.258 39.361 39.000 0.171 0.000 1.086 106 F HN 0.123 nan 8.300 nan 0.000 0.592 107 M N 0.619 120.029 119.600 -0.317 0.000 2.413 107 M HA 0.484 4.964 4.480 0.000 0.000 0.287 107 M C -1.432 174.614 176.300 -0.423 0.000 1.186 107 M CA -0.357 54.790 55.300 -0.254 0.000 0.927 107 M CB 2.209 34.709 32.600 -0.168 0.000 1.715 107 M HN -0.083 nan 8.290 nan 0.000 0.478 108 S N 4.780 120.280 115.700 -0.333 0.000 2.617 108 S HA 0.903 5.373 4.470 0.000 0.000 0.283 108 S C -1.054 173.303 174.600 -0.406 0.000 1.189 108 S CA -0.770 57.219 58.200 -0.351 0.000 1.036 108 S CB 1.500 64.564 63.200 -0.226 0.000 1.014 108 S HN 0.604 nan 8.310 nan 0.000 0.522 109 L N -0.887 120.091 121.223 -0.408 0.000 2.940 109 L HA 0.950 5.290 4.340 0.000 0.000 0.270 109 L C -0.779 175.907 176.870 -0.305 0.000 1.030 109 L CA -0.640 53.988 54.840 -0.354 0.000 0.928 109 L CB 1.039 42.822 42.059 -0.461 0.000 1.506 109 L HN 0.792 nan 8.230 nan 0.000 0.405 110 G N 0.530 109.182 108.800 -0.247 0.000 2.718 110 G HA2 0.618 4.578 3.960 0.000 0.000 0.295 110 G HA3 0.618 4.578 3.960 0.000 0.000 0.295 110 G C -1.090 173.661 174.900 -0.248 0.000 1.421 110 G CA -0.821 44.121 45.100 -0.263 0.000 0.902 110 G HN 0.692 nan 8.290 nan 0.000 0.501 111 I N 1.834 122.197 120.570 -0.345 0.000 2.683 111 I HA 0.259 4.429 4.170 0.000 0.000 0.286 111 I C 0.986 176.986 176.117 -0.195 0.000 1.175 111 I CA 0.452 61.570 61.300 -0.303 0.000 1.429 111 I CB 0.907 38.608 38.000 -0.497 0.000 1.371 111 I HN 0.594 nan 8.210 nan 0.000 0.569 112 S N 6.471 122.104 115.700 -0.112 0.000 2.732 112 S HA 0.731 5.202 4.470 0.000 0.000 0.293 112 S C -0.728 173.850 174.600 -0.037 0.000 1.159 112 S CA -0.960 57.206 58.200 -0.058 0.000 0.847 112 S CB 1.866 65.049 63.200 -0.029 0.000 1.169 112 S HN 0.406 nan 8.310 nan 0.000 0.501 113 I N 1.383 121.945 120.570 -0.014 0.000 2.406 113 I HA 0.403 4.573 4.170 0.000 0.000 0.290 113 I C -0.437 175.692 176.117 0.019 0.000 0.999 113 I CA -0.467 60.826 61.300 -0.013 0.000 1.124 113 I CB 1.773 39.759 38.000 -0.024 0.000 1.289 113 I HN 0.636 nan 8.210 nan 0.000 0.441 114 M N 8.542 128.171 119.600 0.047 0.000 2.268 114 M HA 0.647 5.127 4.480 0.000 0.000 0.344 114 M C -1.102 175.249 176.300 0.086 0.000 1.106 114 M CA -0.453 54.907 55.300 0.099 0.000 1.010 114 M CB 1.302 34.017 32.600 0.191 0.000 1.649 114 M HN 0.642 nan 8.290 nan 0.000 0.443 115 I N 0.822 121.434 120.570 0.070 0.000 3.145 115 I HA 0.639 4.809 4.170 0.000 0.000 0.313 115 I C -1.259 174.898 176.117 0.067 0.000 1.122 115 I CA -1.239 60.096 61.300 0.058 0.000 0.987 115 I CB 1.986 40.004 38.000 0.030 0.000 1.236 115 I HN 0.632 nan 8.210 nan 0.000 0.453 116 K N 2.447 122.886 120.400 0.065 0.000 2.258 116 K HA 0.286 4.606 4.320 0.000 0.000 0.284 116 K C -0.531 176.096 176.600 0.045 0.000 1.051 116 K CA -0.308 56.015 56.287 0.060 0.000 0.923 116 K CB 0.765 33.304 32.500 0.065 0.000 1.046 116 K HN 0.513 nan 8.250 nan 0.000 0.474 117 K N 2.751 123.174 120.400 0.040 0.000 2.477 117 K HA -0.077 4.243 4.320 0.000 0.000 0.275 117 K C 0.727 177.343 176.600 0.026 0.000 1.054 117 K CA 1.318 57.623 56.287 0.031 0.000 1.135 117 K CB 0.035 32.552 32.500 0.028 0.000 0.854 117 K HN 0.990 nan 8.250 nan 0.000 0.484 118 G N 2.353 111.167 108.800 0.022 0.000 2.218 118 G HA2 -0.229 3.732 3.960 0.000 0.000 0.216 118 G HA3 -0.229 3.732 3.960 0.000 0.000 0.216 118 G C 0.195 175.105 174.900 0.018 0.000 0.994 118 G CA -0.196 44.915 45.100 0.018 0.000 0.637 118 G HN 0.562 nan 8.290 nan 0.000 0.505 119 T N 4.301 118.868 114.554 0.021 0.000 2.853 119 T HA 0.439 4.789 4.350 0.000 0.000 0.298 119 T C -1.618 173.087 174.700 0.009 0.000 0.978 119 T CA 0.169 62.281 62.100 0.018 0.000 1.152 119 T CB 1.511 70.393 68.868 0.023 0.000 0.914 119 T HN 0.234 nan 8.240 nan 0.000 0.539 120 P HA 0.256 nan 4.420 nan 0.000 0.241 120 P C -0.910 176.384 177.300 -0.011 0.000 1.760 120 P CA 0.003 63.102 63.100 -0.002 0.000 1.081 120 P CB -0.294 31.406 31.700 -0.001 0.000 1.975 121 I N 2.309 122.871 120.570 -0.013 0.000 2.649 121 I HA 0.122 4.292 4.170 0.000 0.000 0.289 121 I C 0.738 176.843 176.117 -0.021 0.000 1.222 121 I CA -0.552 60.732 61.300 -0.027 0.000 1.046 121 I CB 2.485 40.459 38.000 -0.042 0.000 1.272 121 I HN 0.213 nan 8.210 nan 0.000 0.425 122 E N 3.534 123.721 120.200 -0.023 0.000 2.759 122 E HA 0.335 4.685 4.350 0.000 0.000 0.220 122 E C -0.227 176.365 176.600 -0.014 0.000 0.974 122 E CA -0.266 56.126 56.400 -0.014 0.000 1.148 122 E CB 0.914 30.608 29.700 -0.009 0.000 1.059 122 E HN 0.509 nan 8.360 nan 0.000 0.493 123 S N -1.253 114.433 115.700 -0.023 0.000 2.627 123 S HA 0.566 5.037 4.470 0.000 0.000 0.268 123 S C 0.540 175.125 174.600 -0.026 0.000 1.130 123 S CA -0.413 57.779 58.200 -0.012 0.000 0.819 123 S CB 0.811 64.008 63.200 -0.006 0.000 1.100 123 S HN 0.137 nan 8.310 nan 0.000 0.465 124 A N 0.572 123.404 122.820 0.019 0.000 1.968 124 A HA 0.039 4.359 4.320 0.000 0.000 0.217 124 A C 1.908 179.488 177.584 -0.007 0.000 1.169 124 A CA 1.594 53.653 52.037 0.037 0.000 0.638 124 A CB -0.980 18.164 19.000 0.240 0.000 0.812 124 A HN 0.918 nan 8.150 nan 0.000 0.446 125 E N 0.263 120.458 120.200 -0.008 0.000 2.051 125 E HA -0.266 4.084 4.350 0.000 0.000 0.192 125 E C 1.137 177.708 176.600 -0.048 0.000 0.991 125 E CA 1.612 57.994 56.400 -0.029 0.000 0.799 125 E CB -0.223 29.459 29.700 -0.030 0.000 0.748 125 E HN 0.514 nan 8.360 nan 0.000 0.449 126 D N 0.686 121.052 120.400 -0.056 0.000 2.123 126 D HA -0.159 4.481 4.640 0.000 0.000 0.196 126 D C 2.146 178.382 176.300 -0.106 0.000 0.992 126 D CA 0.891 54.851 54.000 -0.066 0.000 0.833 126 D CB -0.294 40.471 40.800 -0.058 0.000 0.954 126 D HN 0.254 nan 8.370 nan 0.000 0.455 127 L N 0.685 121.798 121.223 -0.184 0.000 2.093 127 L HA -0.129 4.211 4.340 0.000 0.000 0.208 127 L C 2.323 179.036 176.870 -0.263 0.000 1.085 127 L CA 1.292 55.924 54.840 -0.347 0.000 0.755 127 L CB -0.417 41.210 42.059 -0.720 0.000 0.904 127 L HN 0.070 nan 8.230 nan 0.000 0.435 128 S N -1.289 114.321 115.700 -0.150 0.000 2.561 128 S HA -0.074 4.396 4.470 0.000 0.000 0.225 128 S C 1.744 176.335 174.600 -0.014 0.000 0.977 128 S CA 0.428 58.624 58.200 -0.006 0.000 0.926 128 S CB -0.027 63.204 63.200 0.051 0.000 0.769 128 S HN 0.370 nan 8.310 nan 0.000 0.533 129 K N 0.344 120.720 120.400 -0.041 0.000 2.276 129 K HA 0.119 4.440 4.320 0.000 0.000 0.198 129 K C 1.149 177.727 176.600 -0.037 0.000 1.052 129 K CA 0.430 56.698 56.287 -0.031 0.000 0.984 129 K CB 0.171 32.654 32.500 -0.030 0.000 0.836 129 K HN 0.617 nan 8.250 nan 0.000 0.490 130 Q N -0.932 118.839 119.800 -0.049 0.000 2.204 130 Q HA 0.201 4.541 4.340 0.000 0.000 0.175 130 Q C 0.846 176.808 176.000 -0.064 0.000 1.020 130 Q CA -0.068 55.709 55.803 -0.044 0.000 1.078 130 Q CB 0.516 29.232 28.738 -0.037 0.000 1.228 130 Q HN -0.093 nan 8.270 nan 0.000 0.550 131 T N -3.229 111.293 114.554 -0.053 0.000 3.270 131 T HA 0.076 4.426 4.350 0.000 0.000 0.279 131 T C 0.783 175.467 174.700 -0.027 0.000 0.857 131 T CA 0.427 62.482 62.100 -0.074 0.000 0.849 131 T CB -0.171 68.658 68.868 -0.066 0.000 1.241 131 T HN 0.543 nan 8.240 nan 0.000 0.663 132 E N 1.302 121.499 120.200 -0.005 0.000 2.150 132 E HA 0.192 4.542 4.350 0.000 0.000 0.193 132 E C 0.275 176.898 176.600 0.039 0.000 0.985 132 E CA 0.790 57.200 56.400 0.016 0.000 0.814 132 E CB -0.078 29.630 29.700 0.014 0.000 0.752 132 E HN 0.715 nan 8.360 nan 0.000 0.466 133 I N 1.341 121.935 120.570 0.041 0.000 2.312 133 I HA 0.359 4.529 4.170 0.000 0.000 0.290 133 I C -0.075 176.120 176.117 0.130 0.000 1.008 133 I CA -0.862 60.485 61.300 0.078 0.000 1.226 133 I CB 1.419 39.449 38.000 0.049 0.000 1.371 133 I HN 0.007 nan 8.210 nan 0.000 0.468 134 A N 7.015 129.945 122.820 0.183 0.000 2.302 134 A HA 0.747 5.067 4.320 0.000 0.000 0.285 134 A C -0.972 176.746 177.584 0.222 0.000 1.105 134 A CA -0.156 52.024 52.037 0.238 0.000 0.816 134 A CB 0.535 19.709 19.000 0.290 0.000 1.067 134 A HN 0.692 nan 8.150 nan 0.000 0.489 135 Y N -1.451 118.909 120.300 0.099 0.000 2.562 135 Y HA 0.809 5.360 4.550 0.000 0.000 0.345 135 Y C 0.064 175.936 175.900 -0.047 0.000 1.045 135 Y CA -0.684 57.319 58.100 -0.162 0.000 1.028 135 Y CB 0.921 39.298 38.460 -0.137 0.000 1.297 135 Y HN 1.049 nan 8.280 nan 0.000 0.463 136 G N -0.004 108.819 108.800 0.039 0.000 2.749 136 G HA2 0.634 4.594 3.960 0.000 0.000 0.300 136 G HA3 0.634 4.594 3.960 0.000 0.000 0.300 136 G C -1.235 173.788 174.900 0.206 0.000 1.352 136 G CA -0.388 44.713 45.100 0.002 0.000 0.789 136 G HN 1.173 nan 8.290 nan 0.000 0.509 137 T N -2.754 112.009 114.554 0.348 0.000 2.693 137 T HA 0.691 5.041 4.350 0.000 0.000 0.278 137 T C -0.903 174.159 174.700 0.602 0.000 0.994 137 T CA -0.623 61.719 62.100 0.403 0.000 1.033 137 T CB 1.426 70.534 68.868 0.399 0.000 1.342 137 T HN 1.024 nan 8.240 nan 0.000 0.538 138 L N 1.405 122.889 121.223 0.436 0.000 2.395 138 L HA 0.480 4.821 4.340 0.000 0.000 0.269 138 L C -0.171 176.873 176.870 0.290 0.000 1.133 138 L CA -0.073 55.004 54.840 0.395 0.000 0.812 138 L CB 0.320 42.559 42.059 0.300 0.000 1.125 138 L HN 0.639 nan 8.230 nan 0.000 0.452 139 D N 2.115 122.655 120.400 0.234 0.000 2.362 139 D HA 0.103 4.743 4.640 0.000 0.000 0.242 139 D C 0.454 176.821 176.300 0.112 0.000 1.132 139 D CA 0.528 54.592 54.000 0.106 0.000 0.907 139 D CB 1.220 42.074 40.800 0.091 0.000 1.195 139 D HN 0.754 nan 8.370 nan 0.000 0.429 140 S N -0.429 115.308 115.700 0.061 0.000 3.533 140 S HA -0.147 4.323 4.470 0.000 0.000 0.347 140 S C 0.461 175.145 174.600 0.140 0.000 1.101 140 S CA 0.749 59.006 58.200 0.095 0.000 1.009 140 S CB -1.149 62.123 63.200 0.120 0.000 0.916 140 S HN 0.723 nan 8.310 nan 0.000 0.496 141 G N 0.449 109.309 108.800 0.099 0.000 2.685 141 G HA2 0.615 4.575 3.960 0.000 0.000 0.298 141 G HA3 0.615 4.575 3.960 0.000 0.000 0.298 141 G C 0.657 175.580 174.900 0.037 0.000 1.277 141 G CA -0.015 45.115 45.100 0.051 0.000 0.986 141 G HN 0.613 nan 8.290 nan 0.000 0.487 142 S N -1.150 114.545 115.700 -0.008 0.000 2.453 142 S HA -0.096 4.374 4.470 0.000 0.000 0.231 142 S C 1.988 176.595 174.600 0.011 0.000 1.005 142 S CA 1.815 60.015 58.200 0.000 0.000 0.949 142 S CB -0.330 62.848 63.200 -0.036 0.000 0.774 142 S HN 0.446 nan 8.310 nan 0.000 0.510 143 T N 2.200 116.764 114.554 0.016 0.000 2.777 143 T HA -0.006 4.344 4.350 0.000 0.000 0.266 143 T C 1.734 176.598 174.700 0.273 0.000 1.040 143 T CA 1.492 63.642 62.100 0.084 0.000 1.141 143 T CB -0.247 68.666 68.868 0.076 0.000 0.868 143 T HN 0.533 nan 8.240 nan 0.000 0.444 144 K N 0.730 121.271 120.400 0.234 0.000 2.057 144 K HA -0.124 4.196 4.320 0.000 0.000 0.207 144 K C 2.254 178.892 176.600 0.063 0.000 1.049 144 K CA 1.105 57.552 56.287 0.268 0.000 0.931 144 K CB 0.065 32.653 32.500 0.146 0.000 0.714 144 K HN 0.103 nan 8.250 nan 0.000 0.440 145 E N 0.283 120.480 120.200 -0.005 0.000 2.110 145 E HA -0.202 4.148 4.350 0.000 0.000 0.193 145 E C 1.726 178.238 176.600 -0.146 0.000 0.988 145 E CA 0.888 57.221 56.400 -0.111 0.000 0.804 145 E CB -0.398 29.274 29.700 -0.046 0.000 0.745 145 E HN 0.346 nan 8.360 nan 0.000 0.458 146 F N 0.684 120.499 119.950 -0.226 0.000 2.120 146 F HA -0.253 4.274 4.527 0.000 0.000 0.300 146 F C 1.964 177.493 175.800 -0.451 0.000 1.095 146 F CA 1.395 59.172 58.000 -0.372 0.000 1.249 146 F CB -0.334 38.353 39.000 -0.522 0.000 0.995 146 F HN -0.084 nan 8.300 nan 0.000 0.480 147 F N 0.216 120.029 119.950 -0.229 0.000 2.163 147 F HA 0.005 4.532 4.527 0.000 0.000 0.297 147 F C 2.689 178.097 175.800 -0.654 0.000 1.094 147 F CA 1.461 59.298 58.000 -0.271 0.000 1.290 147 F CB -0.824 38.283 39.000 0.179 0.000 1.017 147 F HN -0.145 nan 8.300 nan 0.000 0.483 148 R N 0.736 120.667 120.500 -0.948 0.000 2.148 148 R HA -0.078 4.262 4.340 0.000 0.000 0.227 148 R C 1.456 177.360 176.300 -0.661 0.000 1.103 148 R CA 1.194 56.432 56.100 -1.437 0.000 0.983 148 R CB -0.012 29.550 30.300 -1.229 0.000 0.874 148 R HN 0.211 nan 8.270 nan 0.000 0.451 149 R N -0.065 120.156 120.500 -0.466 0.000 2.397 149 R HA 0.102 4.442 4.340 0.000 0.000 0.241 149 R C 0.545 176.669 176.300 -0.293 0.000 0.914 149 R CA 0.192 56.109 56.100 -0.305 0.000 1.071 149 R CB 0.868 31.029 30.300 -0.233 0.000 1.116 149 R HN 0.112 nan 8.270 nan 0.000 0.524 150 S N 0.694 116.153 115.700 -0.401 0.000 2.576 150 S HA 0.084 4.554 4.470 0.000 0.000 0.272 150 S C 0.538 175.049 174.600 -0.149 0.000 1.352 150 S CA -0.226 57.757 58.200 -0.362 0.000 1.021 150 S CB 1.127 64.033 63.200 -0.490 0.000 0.887 150 S HN 0.185 nan 8.310 nan 0.000 0.542 151 K N 0.235 120.582 120.400 -0.089 0.000 2.447 151 K HA 0.308 4.629 4.320 0.000 0.000 0.205 151 K C -0.658 175.937 176.600 -0.008 0.000 1.059 151 K CA -0.303 55.964 56.287 -0.034 0.000 1.065 151 K CB 0.401 32.880 32.500 -0.035 0.000 0.885 151 K HN 0.506 nan 8.250 nan 0.000 0.545 152 I N 2.063 122.638 120.570 0.008 0.000 2.308 152 I HA 0.098 4.268 4.170 0.000 0.000 0.293 152 I C 1.676 177.784 176.117 -0.014 0.000 1.078 152 I CA -0.010 61.288 61.300 -0.002 0.000 1.292 152 I CB -0.124 37.895 38.000 0.031 0.000 1.423 152 I HN 0.122 nan 8.210 nan 0.000 0.493 153 A N 6.690 129.497 122.820 -0.020 0.000 1.899 153 A HA -0.281 4.039 4.320 0.000 0.000 0.230 153 A C 2.303 179.889 177.584 0.004 0.000 1.593 153 A CA 2.875 54.910 52.037 -0.002 0.000 0.728 153 A CB -1.093 17.895 19.000 -0.020 0.000 0.848 153 A HN 0.583 nan 8.150 nan 0.000 0.490 154 V N -1.603 118.253 119.914 -0.097 0.000 2.490 154 V HA -0.180 3.940 4.120 0.000 0.000 0.250 154 V C 2.175 178.294 176.094 0.042 0.000 1.061 154 V CA 2.507 64.745 62.300 -0.103 0.000 1.064 154 V CB -0.698 30.968 31.823 -0.262 0.000 0.670 154 V HN 0.505 nan 8.190 nan 0.000 0.461 155 F N 0.308 120.361 119.950 0.171 0.000 2.416 155 F HA 0.079 4.606 4.527 0.000 0.000 0.296 155 F C 2.212 178.221 175.800 0.349 0.000 1.099 155 F CA 0.959 59.138 58.000 0.298 0.000 1.427 155 F CB -0.785 38.267 39.000 0.086 0.000 1.079 155 F HN 0.250 nan 8.300 nan 0.000 0.536 156 D N 0.200 120.820 120.400 0.367 0.000 2.178 156 D HA -0.154 4.486 4.640 0.000 0.000 0.202 156 D C 2.215 178.726 176.300 0.351 0.000 0.974 156 D CA 0.891 55.093 54.000 0.337 0.000 0.841 156 D CB -0.234 40.685 40.800 0.199 0.000 0.953 156 D HN 0.233 nan 8.370 nan 0.000 0.478 157 K N 0.189 120.754 120.400 0.275 0.000 2.057 157 K HA -0.076 4.244 4.320 0.000 0.000 0.207 157 K C 2.073 178.854 176.600 0.302 0.000 1.049 157 K CA 0.861 57.285 56.287 0.229 0.000 0.931 157 K CB 0.014 32.608 32.500 0.157 0.000 0.714 157 K HN 0.059 nan 8.250 nan 0.000 0.440 158 M N -0.511 119.334 119.600 0.408 0.000 2.200 158 M HA -0.148 4.333 4.480 0.000 0.000 0.265 158 M C 2.034 178.571 176.300 0.395 0.000 1.066 158 M CA 1.253 56.837 55.300 0.474 0.000 1.127 158 M CB -0.360 32.544 32.600 0.507 0.000 1.379 158 M HN 0.404 nan 8.290 nan 0.000 0.420 159 W N 1.270 122.720 121.300 0.249 0.000 2.379 159 W HA -0.188 4.472 4.660 0.000 0.000 0.307 159 W C 1.715 178.304 176.519 0.117 0.000 1.200 159 W CA 1.707 59.162 57.345 0.183 0.000 1.297 159 W CB -0.369 29.235 29.460 0.241 0.000 1.140 159 W HN 0.130 nan 8.180 nan 0.000 0.507 160 T N 0.631 115.241 114.554 0.093 0.000 2.685 160 T HA -0.344 4.006 4.350 0.000 0.000 0.268 160 T C 1.302 175.919 174.700 -0.138 0.000 1.034 160 T CA 2.342 64.408 62.100 -0.057 0.000 1.149 160 T CB -0.892 68.027 68.868 0.086 0.000 0.860 160 T HN 0.427 nan 8.240 nan 0.000 0.449 161 Y N 1.252 121.469 120.300 -0.138 0.000 2.130 161 Y HA -0.005 4.545 4.550 0.000 0.000 0.287 161 Y C 2.376 178.072 175.900 -0.339 0.000 1.124 161 Y CA 1.133 59.113 58.100 -0.201 0.000 1.118 161 Y CB -0.641 37.721 38.460 -0.162 0.000 0.994 161 Y HN 0.066 nan 8.280 nan 0.000 0.497 162 M N 0.753 119.797 119.600 -0.927 0.000 2.088 162 M HA -0.272 4.208 4.480 0.000 0.000 0.256 162 M C 2.254 178.048 176.300 -0.843 0.000 1.071 162 M CA 2.393 57.055 55.300 -1.064 0.000 1.097 162 M CB -0.515 31.759 32.600 -0.544 0.000 1.315 162 M HN 0.334 nan 8.290 nan 0.000 0.406 163 R N -0.499 119.557 120.500 -0.741 0.000 2.313 163 R HA 0.070 4.410 4.340 0.000 0.000 0.199 163 R C 0.652 176.735 176.300 -0.361 0.000 0.958 163 R CA 1.005 56.811 56.100 -0.490 0.000 1.047 163 R CB -0.310 29.433 30.300 -0.928 0.000 0.955 163 R HN 0.200 nan 8.270 nan 0.000 0.481 164 S N 0.050 115.498 115.700 -0.420 0.000 2.603 164 S HA 0.381 4.851 4.470 0.000 0.000 0.232 164 S C 0.306 174.737 174.600 -0.282 0.000 1.016 164 S CA -0.029 58.005 58.200 -0.276 0.000 0.976 164 S CB 0.807 63.879 63.200 -0.214 0.000 0.921 164 S HN 0.513 nan 8.310 nan 0.000 0.516 165 A N 2.519 125.069 122.820 -0.449 0.000 2.371 165 A HA 0.572 4.892 4.320 0.000 0.000 0.257 165 A C 0.047 177.484 177.584 -0.246 0.000 1.089 165 A CA -0.293 51.497 52.037 -0.412 0.000 0.794 165 A CB 0.347 18.883 19.000 -0.774 0.000 1.029 165 A HN 0.463 nan 8.150 nan 0.000 0.488 166 E N 2.510 122.623 120.200 -0.146 0.000 2.308 166 E HA 0.511 4.861 4.350 0.000 0.000 0.275 166 E C -2.724 173.839 176.600 -0.061 0.000 0.890 166 E CA -1.773 54.569 56.400 -0.096 0.000 0.754 166 E CB 0.689 30.347 29.700 -0.069 0.000 1.207 166 E HN 0.647 nan 8.360 nan 0.000 0.426 167 P HA -0.005 nan 4.420 nan 0.000 0.270 167 P C 0.037 177.280 177.300 -0.095 0.000 1.223 167 P CA -0.383 62.678 63.100 -0.064 0.000 0.785 167 P CB 0.871 32.537 31.700 -0.056 0.000 0.923 168 S N -0.009 115.645 115.700 -0.076 0.000 2.599 168 S HA -0.031 4.439 4.470 0.000 0.000 0.303 168 S C 1.138 175.649 174.600 -0.149 0.000 1.267 168 S CA -0.097 58.052 58.200 -0.085 0.000 1.055 168 S CB -0.139 63.083 63.200 0.038 0.000 0.790 168 S HN 0.373 nan 8.310 nan 0.000 0.500 169 V N 3.199 122.911 119.914 -0.336 0.000 3.621 169 V HA 0.452 4.572 4.120 0.000 0.000 0.285 169 V C 0.096 176.054 176.094 -0.226 0.000 1.346 169 V CA -0.245 61.892 62.300 -0.271 0.000 1.104 169 V CB -1.080 30.503 31.823 -0.401 0.000 0.913 169 V HN 0.596 nan 8.190 nan 0.000 0.432 170 F N 1.543 121.547 119.950 0.091 0.000 2.377 170 F HA 0.743 5.270 4.527 0.000 0.000 0.328 170 F C 0.296 176.169 175.800 0.121 0.000 1.094 170 F CA -0.809 57.278 58.000 0.144 0.000 1.093 170 F CB 1.665 40.730 39.000 0.108 0.000 1.214 170 F HN 0.039 nan 8.300 nan 0.000 0.518 171 V N 0.008 120.141 119.914 0.365 0.000 3.001 171 V HA 0.583 4.704 4.120 0.000 0.000 0.314 171 V C 0.436 176.651 176.094 0.201 0.000 1.099 171 V CA -1.166 61.258 62.300 0.206 0.000 0.989 171 V CB 2.096 33.991 31.823 0.120 0.000 1.040 171 V HN 0.767 nan 8.190 nan 0.000 0.434 172 R N 0.951 121.531 120.500 0.134 0.000 2.119 172 R HA 0.178 4.519 4.340 0.000 0.000 0.222 172 R C 0.691 177.079 176.300 0.146 0.000 1.088 172 R CA 1.394 57.569 56.100 0.126 0.000 0.984 172 R CB -0.095 30.256 30.300 0.084 0.000 0.884 172 R HN 0.974 nan 8.270 nan 0.000 0.447 173 T N -4.502 110.133 114.554 0.135 0.000 2.883 173 T HA 0.223 4.573 4.350 0.000 0.000 0.301 173 T C 0.789 175.585 174.700 0.160 0.000 1.158 173 T CA -0.850 61.343 62.100 0.156 0.000 1.007 173 T CB 2.075 71.009 68.868 0.110 0.000 1.186 173 T HN -0.184 nan 8.240 nan 0.000 0.499 174 T N 1.423 116.107 114.554 0.216 0.000 2.684 174 T HA -0.093 4.257 4.350 0.000 0.000 0.267 174 T C 2.389 177.155 174.700 0.111 0.000 1.036 174 T CA 1.908 64.155 62.100 0.244 0.000 1.148 174 T CB -0.866 68.176 68.868 0.290 0.000 0.863 174 T HN 0.876 nan 8.240 nan 0.000 0.436 175 A N 1.149 124.030 122.820 0.101 0.000 1.940 175 A HA -0.179 4.141 4.320 0.000 0.000 0.219 175 A C 2.207 179.791 177.584 0.001 0.000 1.176 175 A CA 2.012 54.086 52.037 0.061 0.000 0.631 175 A CB -0.613 18.427 19.000 0.066 0.000 0.814 175 A HN 0.642 nan 8.150 nan 0.000 0.446 176 E N -0.666 119.528 120.200 -0.011 0.000 2.047 176 E HA -0.113 4.237 4.350 0.000 0.000 0.191 176 E C 2.092 178.602 176.600 -0.150 0.000 0.987 176 E CA 0.991 57.360 56.400 -0.052 0.000 0.799 176 E CB -0.407 29.283 29.700 -0.018 0.000 0.752 176 E HN 0.518 nan 8.360 nan 0.000 0.449 177 G N 0.330 108.952 108.800 -0.298 0.000 2.422 177 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 177 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 177 G C 1.623 176.243 174.900 -0.466 0.000 1.140 177 G CA 0.808 45.481 45.100 -0.710 0.000 0.775 177 G HN 0.218 nan 8.290 nan 0.000 0.545 178 V N 1.381 121.151 119.914 -0.239 0.000 2.358 178 V HA -0.091 4.029 4.120 0.000 0.000 0.246 178 V C 3.288 179.379 176.094 -0.006 0.000 1.047 178 V CA 1.945 64.225 62.300 -0.034 0.000 1.035 178 V CB -0.700 31.152 31.823 0.047 0.000 0.658 178 V HN 0.457 nan 8.190 nan 0.000 0.452 179 A N -0.039 122.763 122.820 -0.030 0.000 1.930 179 A HA -0.235 4.085 4.320 0.000 0.000 0.217 179 A C 2.388 179.956 177.584 -0.026 0.000 1.175 179 A CA 1.920 53.947 52.037 -0.017 0.000 0.627 179 A CB -0.550 18.436 19.000 -0.024 0.000 0.815 179 A HN 0.480 nan 8.150 nan 0.000 0.443 180 R N -0.396 120.062 120.500 -0.071 0.000 2.096 180 R HA -0.091 4.250 4.340 0.000 0.000 0.235 180 R C 1.846 178.173 176.300 0.044 0.000 1.127 180 R CA 1.652 57.681 56.100 -0.119 0.000 0.968 180 R CB -0.342 29.745 30.300 -0.356 0.000 0.861 180 R HN 0.313 nan 8.270 nan 0.000 0.440 181 V N 0.692 120.709 119.914 0.171 0.000 2.307 181 V HA -0.204 3.916 4.120 0.000 0.000 0.245 181 V C 2.327 178.499 176.094 0.129 0.000 1.045 181 V CA 1.912 64.357 62.300 0.242 0.000 1.024 181 V CB -0.473 31.474 31.823 0.206 0.000 0.651 181 V HN 0.362 nan 8.190 nan 0.000 0.449 182 R N 0.692 121.240 120.500 0.079 0.000 2.120 182 R HA -0.143 4.197 4.340 0.000 0.000 0.234 182 R C 2.158 178.482 176.300 0.040 0.000 1.123 182 R CA 1.534 57.666 56.100 0.054 0.000 0.975 182 R CB -0.199 30.123 30.300 0.038 0.000 0.866 182 R HN 0.669 nan 8.270 nan 0.000 0.446 183 K N -0.963 119.454 120.400 0.028 0.000 2.374 183 K HA 0.188 4.508 4.320 0.000 0.000 0.196 183 K C 0.691 177.302 176.600 0.019 0.000 1.023 183 K CA 0.472 56.768 56.287 0.014 0.000 1.103 183 K CB 0.751 33.247 32.500 -0.007 0.000 0.848 183 K HN -0.169 nan 8.250 nan 0.000 0.528 184 S N 1.590 117.317 115.700 0.044 0.000 2.582 184 S HA 0.144 4.614 4.470 0.000 0.000 0.234 184 S C -0.581 174.060 174.600 0.069 0.000 0.961 184 S CA -0.494 57.740 58.200 0.057 0.000 0.953 184 S CB -0.083 63.173 63.200 0.093 0.000 0.800 184 S HN 0.363 nan 8.310 nan 0.000 0.471 185 K N 0.856 121.290 120.400 0.056 0.000 3.012 185 K HA -0.232 4.088 4.320 0.000 0.000 0.259 185 K C 0.815 177.449 176.600 0.057 0.000 0.989 185 K CA 0.338 56.655 56.287 0.049 0.000 0.728 185 K CB -2.333 30.188 32.500 0.036 0.000 1.260 185 K HN 0.594 nan 8.250 nan 0.000 0.480 186 G N -0.177 108.667 108.800 0.074 0.000 2.143 186 G HA2 -0.307 3.653 3.960 0.000 0.000 0.249 186 G HA3 -0.307 3.653 3.960 0.000 0.000 0.249 186 G C 0.479 175.427 174.900 0.080 0.000 0.981 186 G CA 0.454 45.596 45.100 0.070 0.000 0.665 186 G HN 0.223 nan 8.290 nan 0.000 0.528 187 K N -0.831 119.635 120.400 0.109 0.000 2.397 187 K HA 0.320 4.640 4.320 0.000 0.000 0.202 187 K C -0.375 176.354 176.600 0.214 0.000 1.022 187 K CA -0.268 56.093 56.287 0.123 0.000 1.141 187 K CB 0.492 33.051 32.500 0.099 0.000 0.857 187 K HN 0.564 nan 8.250 nan 0.000 0.514 188 Y N 0.252 120.594 120.300 0.070 0.000 2.362 188 Y HA 0.457 5.008 4.550 0.000 0.000 0.326 188 Y C -1.517 174.458 175.900 0.127 0.000 1.083 188 Y CA -1.290 56.869 58.100 0.098 0.000 1.073 188 Y CB 1.315 39.817 38.460 0.070 0.000 1.211 188 Y HN -0.001 nan 8.280 nan 0.000 0.433 189 A N 5.017 127.599 122.820 -0.397 0.000 2.325 189 A HA 0.651 4.971 4.320 0.000 0.000 0.333 189 A C -2.323 175.031 177.584 -0.384 0.000 1.155 189 A CA -0.544 51.348 52.037 -0.242 0.000 0.814 189 A CB 0.744 19.674 19.000 -0.117 0.000 1.206 189 A HN 0.684 nan 8.150 nan 0.000 0.482 190 Y N 1.922 122.077 120.300 -0.241 0.000 2.341 190 Y HA 0.558 5.108 4.550 0.000 0.000 0.338 190 Y C -0.906 175.000 175.900 0.010 0.000 0.965 190 Y CA -1.139 56.897 58.100 -0.107 0.000 1.108 190 Y CB 1.338 39.840 38.460 0.070 0.000 1.180 190 Y HN 0.546 nan 8.280 nan 0.000 0.458 191 L N 8.389 129.387 121.223 -0.374 0.000 2.268 191 L HA 0.468 4.808 4.340 0.000 0.000 0.289 191 L C -0.605 175.957 176.870 -0.513 0.000 1.064 191 L CA -0.246 54.426 54.840 -0.280 0.000 0.824 191 L CB 0.104 42.151 42.059 -0.021 0.000 1.202 191 L HN 0.640 nan 8.230 nan 0.000 0.433 192 L N -0.005 121.004 121.223 -0.357 0.000 2.491 192 L HA 0.628 4.968 4.340 0.000 0.000 0.254 192 L C -0.751 176.064 176.870 -0.091 0.000 1.048 192 L CA -1.122 53.565 54.840 -0.255 0.000 0.855 192 L CB 1.793 43.726 42.059 -0.210 0.000 1.466 192 L HN 0.309 nan 8.230 nan 0.000 0.409 193 E N 0.759 120.936 120.200 -0.037 0.000 2.414 193 E HA 0.032 4.382 4.350 0.000 0.000 0.263 193 E C 0.914 177.540 176.600 0.044 0.000 1.000 193 E CA 0.475 56.861 56.400 -0.023 0.000 0.914 193 E CB 1.157 30.871 29.700 0.024 0.000 0.948 193 E HN 0.774 nan 8.360 nan 0.000 0.444 194 S N 1.957 117.653 115.700 -0.006 0.000 2.387 194 S HA -0.267 4.203 4.470 0.000 0.000 0.230 194 S C 1.967 176.644 174.600 0.127 0.000 1.035 194 S CA 1.865 60.086 58.200 0.036 0.000 1.014 194 S CB -0.867 62.316 63.200 -0.029 0.000 0.836 194 S HN 0.732 nan 8.310 nan 0.000 0.466 195 T N 1.153 115.790 114.554 0.139 0.000 2.720 195 T HA -0.050 4.300 4.350 0.000 0.000 0.268 195 T C 1.898 176.940 174.700 0.570 0.000 1.037 195 T CA 1.605 63.876 62.100 0.285 0.000 1.144 195 T CB -0.697 68.370 68.868 0.331 0.000 0.864 195 T HN 0.451 nan 8.240 nan 0.000 0.444 196 M N 1.093 120.967 119.600 0.458 0.000 2.236 196 M HA 0.059 4.539 4.480 0.000 0.000 0.266 196 M C 2.507 179.037 176.300 0.383 0.000 1.070 196 M CA 1.039 56.605 55.300 0.443 0.000 1.137 196 M CB -0.636 32.188 32.600 0.374 0.000 1.378 196 M HN 0.193 nan 8.290 nan 0.000 0.426 197 N N 1.202 120.077 118.700 0.292 0.000 2.084 197 N HA -0.162 4.578 4.740 0.000 0.000 0.190 197 N C 1.388 177.046 175.510 0.246 0.000 1.030 197 N CA 1.589 54.778 53.050 0.231 0.000 0.849 197 N CB -0.053 38.527 38.487 0.156 0.000 1.012 197 N HN 0.431 nan 8.380 nan 0.000 0.423 198 E N -1.231 119.151 120.200 0.303 0.000 2.150 198 E HA -0.199 4.151 4.350 0.000 0.000 0.193 198 E C 1.645 178.486 176.600 0.402 0.000 0.985 198 E CA 0.738 57.345 56.400 0.345 0.000 0.814 198 E CB -0.237 29.694 29.700 0.385 0.000 0.752 198 E HN 0.463 nan 8.360 nan 0.000 0.466 199 Y N 1.662 122.151 120.300 0.315 0.000 2.114 199 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 199 Y C 1.986 177.906 175.900 0.033 0.000 1.143 199 Y CA 1.289 59.411 58.100 0.037 0.000 1.135 199 Y CB -0.113 38.193 38.460 -0.257 0.000 0.980 199 Y HN -0.062 nan 8.280 nan 0.000 0.499 200 I N 1.004 121.554 120.570 -0.033 0.000 2.361 200 I HA -0.262 3.908 4.170 0.000 0.000 0.251 200 I C 2.370 178.440 176.117 -0.080 0.000 1.133 200 I CA 1.729 62.959 61.300 -0.116 0.000 1.413 200 I CB -1.435 36.618 38.000 0.088 0.000 1.073 200 I HN 0.453 nan 8.210 nan 0.000 0.424 201 E N 0.635 120.846 120.200 0.019 0.000 2.204 201 E HA -0.210 4.140 4.350 0.000 0.000 0.195 201 E C 1.327 177.938 176.600 0.019 0.000 0.990 201 E CA 0.877 57.305 56.400 0.046 0.000 0.821 201 E CB 0.231 29.995 29.700 0.106 0.000 0.750 201 E HN 0.367 nan 8.360 nan 0.000 0.477 202 Q N 0.615 120.405 119.800 -0.017 0.000 2.212 202 Q HA 0.158 4.498 4.340 0.000 0.000 0.213 202 Q C -0.508 175.426 176.000 -0.111 0.000 0.874 202 Q CA 0.160 55.956 55.803 -0.012 0.000 0.965 202 Q CB 0.607 29.396 28.738 0.084 0.000 1.074 202 Q HN 0.167 nan 8.270 nan 0.000 0.473 203 R N 0.314 120.720 120.500 -0.157 0.000 2.740 203 R HA 0.434 4.774 4.340 0.000 0.000 0.282 203 R C -0.142 176.111 176.300 -0.078 0.000 0.969 203 R CA -0.809 55.191 56.100 -0.167 0.000 0.918 203 R CB 1.839 31.962 30.300 -0.296 0.000 1.175 203 R HN -0.054 nan 8.270 nan 0.000 0.464 204 K N 2.514 122.883 120.400 -0.051 0.000 2.414 204 K HA 0.048 4.369 4.320 0.000 0.000 0.272 204 K C -1.436 175.154 176.600 -0.017 0.000 0.993 204 K CA -0.876 55.398 56.287 -0.022 0.000 0.964 204 K CB 0.472 32.965 32.500 -0.011 0.000 0.925 204 K HN 0.357 nan 8.250 nan 0.000 0.487 205 P HA 0.086 nan 4.420 nan 0.000 0.255 205 P C -0.703 176.600 177.300 0.004 0.000 1.357 205 P CA -0.042 63.060 63.100 0.002 0.000 0.839 205 P CB -0.398 31.307 31.700 0.008 0.000 1.356 206 c N 1.170 119.770 118.600 -0.001 0.000 4.235 206 c HA -0.112 4.458 4.570 0.000 0.000 0.301 206 c C 1.189 175.289 174.090 0.016 0.000 1.409 206 c CA 0.909 57.242 56.329 0.006 0.000 2.024 206 c CB -3.130 39.385 42.510 0.008 0.000 1.286 206 c HN 0.512 nan 8.230 nan 0.000 0.746 207 D N -0.377 120.035 120.400 0.020 0.000 2.398 207 D HA 0.136 4.776 4.640 0.000 0.000 0.210 207 D C 0.586 176.909 176.300 0.038 0.000 1.094 207 D CA 0.856 54.873 54.000 0.027 0.000 0.839 207 D CB 0.112 40.928 40.800 0.026 0.000 0.963 207 D HN 0.710 nan 8.370 nan 0.000 0.506 208 T N -1.534 113.045 114.554 0.042 0.000 2.942 208 T HA 0.735 5.085 4.350 0.000 0.000 0.289 208 T C 0.008 174.742 174.700 0.057 0.000 1.044 208 T CA -0.916 61.219 62.100 0.057 0.000 1.023 208 T CB 2.347 71.260 68.868 0.074 0.000 1.123 208 T HN 0.246 nan 8.240 nan 0.000 0.512 209 M N -0.394 119.244 119.600 0.064 0.000 2.643 209 M HA 0.582 5.062 4.480 0.000 0.000 0.276 209 M C -1.571 174.767 176.300 0.064 0.000 1.200 209 M CA -1.096 54.242 55.300 0.062 0.000 0.863 209 M CB 2.185 34.813 32.600 0.047 0.000 1.711 209 M HN 0.689 nan 8.290 nan 0.000 0.492 210 K N 2.164 122.603 120.400 0.065 0.000 2.201 210 K HA 0.708 5.028 4.320 0.000 0.000 0.278 210 K C -1.132 175.490 176.600 0.036 0.000 1.027 210 K CA -0.675 55.646 56.287 0.056 0.000 0.909 210 K CB 1.368 33.907 32.500 0.065 0.000 1.062 210 K HN 0.703 nan 8.250 nan 0.000 0.465 211 V N 0.627 120.555 119.914 0.024 0.000 2.823 211 V HA 0.901 5.021 4.120 0.000 0.000 0.312 211 V C 0.144 176.242 176.094 0.007 0.000 1.072 211 V CA 0.063 62.371 62.300 0.013 0.000 0.937 211 V CB 0.723 32.551 31.823 0.008 0.000 1.013 211 V HN 1.094 nan 8.190 nan 0.000 0.430 212 G N 2.019 110.821 108.800 0.004 0.000 2.782 212 G HA2 0.347 4.307 3.960 0.000 0.000 0.228 212 G HA3 0.347 4.307 3.960 0.000 0.000 0.228 212 G C 0.181 175.082 174.900 0.002 0.000 1.372 212 G CA -0.029 45.073 45.100 0.003 0.000 0.862 212 G HN 2.117 nan 8.290 nan 0.000 0.547 213 G N -0.564 108.238 108.800 0.003 0.000 2.522 213 G HA2 0.558 4.519 3.960 0.000 0.000 0.304 213 G HA3 0.558 4.519 3.960 0.000 0.000 0.304 213 G C 0.039 174.932 174.900 -0.012 0.000 1.210 213 G CA -0.257 44.840 45.100 -0.005 0.000 0.960 213 G HN 0.813 nan 8.290 nan 0.000 0.497 214 N N -0.736 117.942 118.700 -0.037 0.000 2.503 214 N HA 0.125 4.865 4.740 0.000 0.000 0.267 214 N C 1.014 176.480 175.510 -0.074 0.000 1.214 214 N CA -0.600 52.404 53.050 -0.076 0.000 0.959 214 N CB 1.640 40.059 38.487 -0.114 0.000 1.142 214 N HN 0.123 nan 8.380 nan 0.000 0.455 215 L N 0.333 121.467 121.223 -0.149 0.000 2.341 215 L HA 0.049 4.389 4.340 0.000 0.000 0.214 215 L C 0.574 177.292 176.870 -0.253 0.000 1.115 215 L CA 1.175 55.923 54.840 -0.154 0.000 0.820 215 L CB -0.634 41.189 42.059 -0.393 0.000 0.944 215 L HN 0.668 nan 8.230 nan 0.000 0.452 216 D N -3.896 116.293 120.400 -0.351 0.000 2.759 216 D HA 0.395 5.035 4.640 0.000 0.000 0.321 216 D C -0.891 175.261 176.300 -0.245 0.000 1.267 216 D CA -0.694 53.122 54.000 -0.306 0.000 0.933 216 D CB 1.064 41.556 40.800 -0.512 0.000 1.431 216 D HN -0.257 nan 8.370 nan 0.000 0.504 217 S N -0.971 114.606 115.700 -0.205 0.000 2.672 217 S HA 0.698 5.168 4.470 0.000 0.000 0.291 217 S C -0.564 173.914 174.600 -0.204 0.000 1.145 217 S CA -0.900 57.186 58.200 -0.190 0.000 1.013 217 S CB 1.459 64.578 63.200 -0.136 0.000 1.017 217 S HN 0.668 nan 8.310 nan 0.000 0.487 218 K N 1.092 121.342 120.400 -0.250 0.000 2.210 218 K HA 0.871 5.191 4.320 0.000 0.000 0.256 218 K C -0.391 176.004 176.600 -0.341 0.000 0.854 218 K CA -1.246 54.880 56.287 -0.269 0.000 0.706 218 K CB 0.570 32.903 32.500 -0.280 0.000 1.474 218 K HN 0.700 nan 8.250 nan 0.000 0.371 219 G N -0.567 107.992 108.800 -0.402 0.000 2.559 219 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 219 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 219 G C -2.120 172.464 174.900 -0.526 0.000 1.424 219 G CA -0.750 44.032 45.100 -0.530 0.000 0.786 219 G HN 0.282 nan 8.290 nan 0.000 0.485 220 Y N -0.317 119.671 120.300 -0.520 0.000 2.352 220 Y HA 0.703 5.254 4.550 0.000 0.000 0.326 220 Y C 0.946 176.498 175.900 -0.581 0.000 1.166 220 Y CA -0.562 57.192 58.100 -0.577 0.000 1.182 220 Y CB 2.006 40.002 38.460 -0.772 0.000 1.216 220 Y HN 0.749 nan 8.280 nan 0.000 0.474 221 G N 1.819 110.654 108.800 0.059 0.000 2.574 221 G HA2 0.628 4.588 3.960 0.000 0.000 0.299 221 G HA3 0.628 4.588 3.960 0.000 0.000 0.299 221 G C -1.382 173.875 174.900 0.596 0.000 1.298 221 G CA -0.958 44.344 45.100 0.337 0.000 0.952 221 G HN 0.570 nan 8.290 nan 0.000 0.477 222 I N 1.593 122.465 120.570 0.505 0.000 2.352 222 I HA 0.404 4.574 4.170 0.000 0.000 0.290 222 I C 0.801 176.996 176.117 0.131 0.000 1.036 222 I CA -0.247 61.230 61.300 0.295 0.000 1.336 222 I CB 1.335 39.439 38.000 0.174 0.000 1.407 222 I HN 0.505 nan 8.210 nan 0.000 0.497 223 A N 5.249 128.048 122.820 -0.035 0.000 2.312 223 A HA 0.865 5.185 4.320 0.000 0.000 0.328 223 A C -0.038 177.398 177.584 -0.246 0.000 1.158 223 A CA -0.351 51.489 52.037 -0.330 0.000 0.821 223 A CB 1.123 19.715 19.000 -0.680 0.000 1.170 223 A HN 0.722 nan 8.150 nan 0.000 0.490 224 T N -0.891 113.496 114.554 -0.278 0.000 2.864 224 T HA 0.719 5.069 4.350 0.000 0.000 0.299 224 T C -3.243 171.314 174.700 -0.237 0.000 1.166 224 T CA -1.956 60.016 62.100 -0.213 0.000 1.007 224 T CB 1.373 70.150 68.868 -0.152 0.000 1.219 224 T HN 0.298 nan 8.240 nan 0.000 0.506 225 P HA 0.192 nan 4.420 nan 0.000 0.268 225 P C -0.264 176.937 177.300 -0.166 0.000 1.205 225 P CA -0.457 62.526 63.100 -0.195 0.000 0.771 225 P CB 0.359 31.965 31.700 -0.157 0.000 0.858 226 K N 2.369 122.669 120.400 -0.166 0.000 2.504 226 K HA 0.016 4.336 4.320 0.000 0.000 0.278 226 K C 1.454 177.999 176.600 -0.092 0.000 1.025 226 K CA 1.498 57.712 56.287 -0.123 0.000 1.093 226 K CB -0.833 31.601 32.500 -0.111 0.000 0.873 226 K HN 0.889 nan 8.250 nan 0.000 0.483 227 G N 1.983 110.739 108.800 -0.073 0.000 2.179 227 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 227 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 227 G C 0.256 175.121 174.900 -0.058 0.000 1.010 227 G CA 0.810 45.877 45.100 -0.055 0.000 0.736 227 G HN 0.695 nan 8.290 nan 0.000 0.513 228 S N -0.465 115.191 115.700 -0.072 0.000 2.592 228 S HA 0.568 5.038 4.470 0.000 0.000 0.271 228 S C 1.797 176.362 174.600 -0.058 0.000 1.326 228 S CA 0.800 58.955 58.200 -0.074 0.000 1.024 228 S CB 1.191 64.332 63.200 -0.099 0.000 0.921 228 S HN 1.452 nan 8.310 nan 0.000 0.527 229 S N 3.554 119.222 115.700 -0.054 0.000 2.603 229 S HA 0.138 4.608 4.470 0.000 0.000 0.220 229 S C 1.495 176.075 174.600 -0.034 0.000 0.967 229 S CA -0.072 58.105 58.200 -0.037 0.000 0.920 229 S CB -0.500 62.682 63.200 -0.029 0.000 0.773 229 S HN 0.695 nan 8.310 nan 0.000 0.529 230 L N 1.097 122.285 121.223 -0.059 0.000 2.162 230 L HA 0.173 4.513 4.340 0.000 0.000 0.205 230 L C 2.913 179.774 176.870 -0.015 0.000 1.086 230 L CA 0.768 55.577 54.840 -0.052 0.000 0.778 230 L CB -1.253 40.726 42.059 -0.134 0.000 0.928 230 L HN 0.496 nan 8.230 nan 0.000 0.446 231 G N 0.868 109.649 108.800 -0.031 0.000 2.624 231 G HA2 -0.456 3.504 3.960 0.000 0.000 0.221 231 G HA3 -0.456 3.504 3.960 0.000 0.000 0.221 231 G C 1.292 176.199 174.900 0.013 0.000 1.169 231 G CA 1.727 46.819 45.100 -0.013 0.000 0.771 231 G HN 0.405 nan 8.290 nan 0.000 0.598 232 N N 1.086 119.793 118.700 0.012 0.000 2.025 232 N HA -0.011 4.729 4.740 0.000 0.000 0.194 232 N C 2.452 177.983 175.510 0.034 0.000 1.044 232 N CA 2.287 55.349 53.050 0.021 0.000 0.851 232 N CB -0.571 37.926 38.487 0.016 0.000 1.036 232 N HN 0.308 nan 8.380 nan 0.000 0.422 233 A N -0.055 122.793 122.820 0.046 0.000 1.902 233 A HA -0.062 4.258 4.320 0.000 0.000 0.217 233 A C 2.472 180.100 177.584 0.073 0.000 1.181 233 A CA 1.625 53.701 52.037 0.065 0.000 0.623 233 A CB -0.949 18.105 19.000 0.091 0.000 0.818 233 A HN 0.209 nan 8.150 nan 0.000 0.443 234 V N 0.838 120.801 119.914 0.082 0.000 2.332 234 V HA -0.289 3.831 4.120 0.000 0.000 0.248 234 V C 2.457 178.586 176.094 0.059 0.000 1.055 234 V CA 2.412 64.763 62.300 0.084 0.000 1.038 234 V CB -1.096 30.774 31.823 0.079 0.000 0.651 234 V HN 0.762 nan 8.190 nan 0.000 0.450 235 N N 0.219 118.951 118.700 0.054 0.000 2.084 235 N HA -0.141 4.599 4.740 0.000 0.000 0.190 235 N C 1.663 177.195 175.510 0.037 0.000 1.030 235 N CA 1.602 54.684 53.050 0.053 0.000 0.849 235 N CB -0.300 38.215 38.487 0.047 0.000 1.012 235 N HN 0.447 nan 8.380 nan 0.000 0.423 236 L N -0.379 120.862 121.223 0.030 0.000 2.131 236 L HA -0.080 4.260 4.340 0.000 0.000 0.210 236 L C 2.390 179.256 176.870 -0.007 0.000 1.092 236 L CA 1.105 55.955 54.840 0.016 0.000 0.759 236 L CB -0.623 41.450 42.059 0.023 0.000 0.903 236 L HN 0.245 nan 8.230 nan 0.000 0.435 237 A N -0.230 122.585 122.820 -0.009 0.000 1.898 237 A HA -0.126 4.194 4.320 0.000 0.000 0.216 237 A C 2.348 179.876 177.584 -0.094 0.000 1.181 237 A CA 1.528 53.520 52.037 -0.074 0.000 0.620 237 A CB -0.745 18.233 19.000 -0.036 0.000 0.819 237 A HN 0.167 nan 8.150 nan 0.000 0.442 238 V N 0.075 119.977 119.914 -0.020 0.000 2.343 238 V HA -0.263 3.857 4.120 0.000 0.000 0.247 238 V C 2.575 178.677 176.094 0.013 0.000 1.051 238 V CA 1.982 64.293 62.300 0.019 0.000 1.036 238 V CB -0.717 31.164 31.823 0.098 0.000 0.654 238 V HN 0.563 nan 8.190 nan 0.000 0.451 239 L N -0.263 120.965 121.223 0.007 0.000 2.017 239 L HA -0.214 4.126 4.340 0.000 0.000 0.208 239 L C 2.606 179.463 176.870 -0.021 0.000 1.073 239 L CA 2.055 56.897 54.840 0.004 0.000 0.745 239 L CB -0.572 41.491 42.059 0.007 0.000 0.894 239 L HN 0.305 nan 8.230 nan 0.000 0.432 240 K N 0.505 120.871 120.400 -0.056 0.000 2.057 240 K HA -0.181 4.139 4.320 0.000 0.000 0.207 240 K C 2.126 178.665 176.600 -0.101 0.000 1.049 240 K CA 1.329 57.566 56.287 -0.084 0.000 0.931 240 K CB -0.078 32.341 32.500 -0.135 0.000 0.714 240 K HN 0.242 nan 8.250 nan 0.000 0.440 241 L N 0.529 121.669 121.223 -0.138 0.000 2.141 241 L HA -0.145 4.195 4.340 0.000 0.000 0.209 241 L C 2.690 179.548 176.870 -0.021 0.000 1.094 241 L CA 1.156 55.933 54.840 -0.105 0.000 0.763 241 L CB -0.452 41.534 42.059 -0.121 0.000 0.908 241 L HN 0.315 nan 8.230 nan 0.000 0.437 242 S N -0.035 115.668 115.700 0.004 0.000 2.355 242 S HA -0.185 4.285 4.470 0.000 0.000 0.222 242 S C 1.805 176.417 174.600 0.020 0.000 1.031 242 S CA 1.275 59.495 58.200 0.034 0.000 0.993 242 S CB -0.039 63.188 63.200 0.045 0.000 0.859 242 S HN 0.423 nan 8.310 nan 0.000 0.453 243 E N 0.018 120.221 120.200 0.006 0.000 2.204 243 E HA -0.066 4.284 4.350 0.000 0.000 0.194 243 E C 1.913 178.517 176.600 0.007 0.000 0.989 243 E CA 0.772 57.176 56.400 0.006 0.000 0.824 243 E CB 0.019 29.720 29.700 0.001 0.000 0.756 243 E HN 0.461 nan 8.360 nan 0.000 0.477 244 Q N -0.860 118.941 119.800 0.001 0.000 2.403 244 Q HA 0.054 4.394 4.340 0.000 0.000 0.203 244 Q C 1.259 177.270 176.000 0.018 0.000 0.932 244 Q CA 0.795 56.603 55.803 0.008 0.000 0.945 244 Q CB 1.142 29.881 28.738 0.002 0.000 1.045 244 Q HN 0.428 nan 8.270 nan 0.000 0.511 245 G N 0.953 109.767 108.800 0.024 0.000 2.176 245 G HA2 -0.335 3.625 3.960 0.000 0.000 0.253 245 G HA3 -0.335 3.625 3.960 0.000 0.000 0.253 245 G C 0.750 175.679 174.900 0.049 0.000 0.979 245 G CA 0.524 45.646 45.100 0.037 0.000 0.641 245 G HN 0.398 nan 8.290 nan 0.000 0.530 246 L N 0.740 121.987 121.223 0.039 0.000 2.012 246 L HA 0.129 4.470 4.340 0.000 0.000 0.210 246 L C 2.805 179.719 176.870 0.074 0.000 1.073 246 L CA 2.689 57.554 54.840 0.042 0.000 0.748 246 L CB -0.432 41.634 42.059 0.011 0.000 0.891 246 L HN 0.415 nan 8.230 nan 0.000 0.431 247 L N -0.599 120.681 121.223 0.095 0.000 2.042 247 L HA -0.243 4.097 4.340 0.000 0.000 0.210 247 L C 2.330 179.331 176.870 0.219 0.000 1.076 247 L CA 1.751 56.703 54.840 0.187 0.000 0.749 247 L CB -0.908 41.277 42.059 0.211 0.000 0.893 247 L HN 0.399 nan 8.230 nan 0.000 0.432 248 D N 0.177 120.663 120.400 0.144 0.000 2.117 248 D HA -0.203 4.437 4.640 0.000 0.000 0.197 248 D C 2.198 178.590 176.300 0.153 0.000 0.987 248 D CA 1.327 55.405 54.000 0.130 0.000 0.829 248 D CB 0.139 40.991 40.800 0.086 0.000 0.961 248 D HN 0.057 nan 8.370 nan 0.000 0.460 249 K N -0.460 120.018 120.400 0.130 0.000 2.032 249 K HA -0.078 4.242 4.320 0.000 0.000 0.209 249 K C 2.221 178.922 176.600 0.169 0.000 1.048 249 K CA 0.993 57.352 56.287 0.120 0.000 0.927 249 K CB -0.122 32.427 32.500 0.081 0.000 0.712 249 K HN 0.219 nan 8.250 nan 0.000 0.441 250 L N 0.506 121.860 121.223 0.218 0.000 2.141 250 L HA -0.181 4.160 4.340 0.000 0.000 0.209 250 L C 2.394 179.639 176.870 0.625 0.000 1.094 250 L CA 0.928 55.976 54.840 0.346 0.000 0.763 250 L CB -0.339 41.805 42.059 0.142 0.000 0.908 250 L HN 0.109 nan 8.230 nan 0.000 0.437 251 K N 0.785 121.501 120.400 0.526 0.000 2.026 251 K HA -0.154 4.166 4.320 0.000 0.000 0.208 251 K C 1.846 178.660 176.600 0.356 0.000 1.048 251 K CA 1.569 58.072 56.287 0.361 0.000 0.929 251 K CB -0.167 32.364 32.500 0.052 0.000 0.713 251 K HN 0.200 nan 8.250 nan 0.000 0.439 252 N N 0.751 119.625 118.700 0.289 0.000 2.188 252 N HA -0.156 4.584 4.740 0.000 0.000 0.184 252 N C 1.556 177.192 175.510 0.210 0.000 1.018 252 N CA 1.093 54.324 53.050 0.302 0.000 0.858 252 N CB -0.204 38.439 38.487 0.260 0.000 0.989 252 N HN 0.341 nan 8.380 nan 0.000 0.426 253 K N 0.054 120.534 120.400 0.133 0.000 2.032 253 K HA -0.144 4.176 4.320 0.000 0.000 0.209 253 K C 1.407 177.858 176.600 -0.249 0.000 1.048 253 K CA 1.324 57.543 56.287 -0.112 0.000 0.927 253 K CB -0.127 32.228 32.500 -0.241 0.000 0.712 253 K HN 0.185 nan 8.250 nan 0.000 0.441 254 W N -1.127 120.310 121.300 0.229 0.000 2.942 254 W HA 0.092 4.752 4.660 0.000 0.000 0.263 254 W C 1.853 178.344 176.519 -0.047 0.000 1.296 254 W CA -0.624 56.770 57.345 0.082 0.000 1.504 254 W CB 0.135 29.607 29.460 0.020 0.000 1.096 254 W HN 0.180 nan 8.180 nan 0.000 0.639 255 W N -2.074 119.213 121.300 -0.022 0.000 2.780 255 W HA -0.021 4.639 4.660 0.000 0.000 0.272 255 W C 1.471 177.790 176.519 -0.335 0.000 1.116 255 W CA 0.782 57.947 57.345 -0.299 0.000 1.600 255 W CB -0.680 28.214 29.460 -0.943 0.000 1.086 255 W HN -0.120 nan 8.180 nan 0.000 0.584 256 Y N 0.217 120.734 120.300 0.362 0.000 2.464 256 Y HA 0.026 4.576 4.550 0.000 0.000 0.288 256 Y C 1.940 177.905 175.900 0.110 0.000 1.133 256 Y CA -0.028 58.191 58.100 0.198 0.000 1.223 256 Y CB -1.277 37.284 38.460 0.169 0.000 1.187 256 Y HN -0.228 nan 8.280 nan 0.000 0.539 257 D N 1.149 121.678 120.400 0.215 0.000 2.230 257 D HA -0.204 4.436 4.640 0.000 0.000 0.189 257 D C 0.682 177.017 176.300 0.058 0.000 1.006 257 D CA 1.844 55.901 54.000 0.096 0.000 0.853 257 D CB -0.185 40.621 40.800 0.008 0.000 0.959 257 D HN 0.206 nan 8.370 nan 0.000 0.449 258 K N 0.205 120.621 120.400 0.027 0.000 3.147 258 K HA 0.385 4.705 4.320 0.000 0.000 0.214 258 K C 0.158 176.781 176.600 0.039 0.000 1.221 258 K CA -0.372 55.925 56.287 0.016 0.000 1.117 258 K CB 1.198 33.681 32.500 -0.028 0.000 1.278 258 K HN 0.038 nan 8.250 nan 0.000 0.479 259 G N 1.085 109.928 108.800 0.072 0.000 2.507 259 G HA2 0.039 4.000 3.960 0.000 0.000 0.271 259 G HA3 0.039 4.000 3.960 0.000 0.000 0.271 259 G C 0.312 175.232 174.900 0.033 0.000 1.189 259 G CA -0.416 44.720 45.100 0.061 0.000 0.859 259 G HN 0.497 nan 8.290 nan 0.000 0.542 260 E N -0.821 119.383 120.200 0.006 0.000 2.651 260 E HA 0.141 4.491 4.350 0.000 0.000 0.208 260 E C 0.000 176.604 176.600 0.006 0.000 0.997 260 E CA -0.282 56.121 56.400 0.004 0.000 1.020 260 E CB 0.229 29.925 29.700 -0.007 0.000 1.052 260 E HN 0.224 nan 8.360 nan 0.000 0.465 261 c N 1.545 120.154 118.600 0.015 0.000 2.638 261 c HA 0.593 5.163 4.570 0.000 0.000 0.282 261 c C 1.135 175.240 174.090 0.025 0.000 1.473 261 c CA 0.075 56.414 56.329 0.017 0.000 1.781 261 c CB -0.861 41.659 42.510 0.017 0.000 2.780 261 c HN 0.757 nan 8.230 nan 0.000 0.531 262 G N 0.000 108.816 108.800 0.026 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 262 G CA 0.000 45.116 45.100 0.026 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925