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 2p5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSKCHCVIL NDGNFIPVLG FGTALPLECP KSKAKELTKI AIDAGFHHFD DATA SEQUENCE SASVYNTEDH VGEAIRSKIA DGTVRREDIF YTSKVWCTSL HPELVRASLE DATA SEQUENCE RSLQKLQFDY VDLYLIHYPM ALKPGEENFP VDEHGKLIFD RVDLCATWEA DATA SEQUENCE MEKCKDAGLT KSIGVSNFNY RQLEMILNKP GLKYKPVCNQ VECHPYLNQM DATA SEQUENCE KLLDFCKSKD IVLVAYGVLG TQRYGGWVDQ NSPVLLDEPV LGSMAKKYNR DATA SEQUENCE TPALIALRYQ LQRGIVVLNT SLKEERIKEN MQVFEFQLSS EDMKVLDGLN DATA SEQUENCE RNMRYIPAAI FKGHPNWPFL DEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.389 55.300 0.148 0.000 0.988 1 M CB 0.000 32.764 32.600 0.274 0.000 1.302 2 N N -0.048 118.610 118.700 -0.070 0.000 2.592 2 N HA 0.487 5.225 4.740 -0.003 0.000 0.292 2 N C 0.665 175.743 175.510 -0.720 0.000 1.260 2 N CA -0.405 52.476 53.050 -0.282 0.000 0.910 2 N CB 1.060 39.443 38.487 -0.173 0.000 1.257 2 N HN 0.510 nan 8.380 nan 0.000 0.569 3 S N -0.763 114.334 115.700 -1.006 0.000 2.474 3 S HA -0.179 4.289 4.470 -0.003 0.000 0.235 3 S C 0.778 175.078 174.600 -0.500 0.000 0.997 3 S CA 0.728 58.284 58.200 -1.074 0.000 0.949 3 S CB -0.664 62.100 63.200 -0.727 0.000 0.766 3 S HN 0.708 nan 8.310 nan 0.000 0.517 4 K N 2.022 122.207 120.400 -0.358 0.000 2.989 4 K HA 0.335 4.654 4.320 -0.003 0.000 0.264 4 K C 0.000 176.420 176.600 -0.300 0.000 1.228 4 K CA -0.343 55.785 56.287 -0.264 0.000 1.186 4 K CB -1.552 30.828 32.500 -0.199 0.000 1.409 4 K HN 0.522 nan 8.250 nan 0.000 0.271 5 C N -1.250 117.861 119.300 -0.315 0.000 3.171 5 C HA 0.464 4.922 4.460 -0.003 0.000 0.308 5 C C -0.592 174.238 174.990 -0.266 0.000 1.334 5 C CA -1.323 57.479 59.018 -0.359 0.000 1.473 5 C CB 0.878 28.443 27.740 -0.292 0.000 1.866 5 C HN 0.557 nan 8.230 nan 0.000 0.465 6 H N 0.281 119.187 119.070 -0.274 0.000 3.205 6 H HA 0.434 4.988 4.556 -0.003 0.000 0.262 6 H C 0.105 175.378 175.328 -0.091 0.000 1.333 6 H CA 0.039 55.950 56.048 -0.229 0.000 1.499 6 H CB -0.212 29.268 29.762 -0.469 0.000 1.609 6 H HN 0.717 nan 8.280 nan 0.000 0.498 7 C N 2.289 121.630 119.300 0.069 0.000 2.889 7 C HA 0.627 5.086 4.460 -0.003 0.000 0.307 7 C C 0.309 175.368 174.990 0.116 0.000 1.251 7 C CA -0.834 58.233 59.018 0.082 0.000 1.593 7 C CB 1.847 29.646 27.740 0.098 0.000 2.104 7 C HN 0.642 nan 8.230 nan 0.000 0.476 8 V N 0.036 120.006 119.914 0.092 0.000 3.103 8 V HA 0.739 4.857 4.120 -0.003 0.000 0.318 8 V C -0.648 175.476 176.094 0.051 0.000 1.114 8 V CA -0.703 61.638 62.300 0.069 0.000 1.020 8 V CB 1.637 33.467 31.823 0.011 0.000 1.085 8 V HN 0.729 nan 8.190 nan 0.000 0.446 9 I N 2.174 122.729 120.570 -0.026 0.000 2.354 9 I HA 0.422 4.590 4.170 -0.003 0.000 0.292 9 I C -0.165 175.866 176.117 -0.143 0.000 0.989 9 I CA -0.454 60.732 61.300 -0.189 0.000 1.188 9 I CB 1.527 39.380 38.000 -0.246 0.000 1.342 9 I HN 0.482 nan 8.210 nan 0.000 0.457 10 L N 5.010 126.138 121.223 -0.158 0.000 2.456 10 L HA 0.172 4.510 4.340 -0.003 0.000 0.257 10 L C 1.303 178.122 176.870 -0.085 0.000 1.162 10 L CA -0.425 54.365 54.840 -0.085 0.000 0.808 10 L CB 0.507 42.544 42.059 -0.036 0.000 1.136 10 L HN 0.678 nan 8.230 nan 0.000 0.466 11 N N -0.306 118.370 118.700 -0.041 0.000 2.609 11 N HA -0.170 4.568 4.740 -0.003 0.000 0.190 11 N C 0.538 176.043 175.510 -0.007 0.000 1.157 11 N CA 0.737 53.772 53.050 -0.025 0.000 0.918 11 N CB -0.344 38.140 38.487 -0.005 0.000 0.978 11 N HN 0.652 nan 8.380 nan 0.000 0.448 12 D N -2.344 118.043 120.400 -0.022 0.000 2.369 12 D HA 0.205 4.843 4.640 -0.003 0.000 0.211 12 D C 1.230 177.488 176.300 -0.070 0.000 1.077 12 D CA 0.164 54.151 54.000 -0.022 0.000 0.842 12 D CB -0.262 40.512 40.800 -0.044 0.000 0.947 12 D HN 0.263 nan 8.370 nan 0.000 0.509 13 G N 0.046 108.771 108.800 -0.124 0.000 2.213 13 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.236 13 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.236 13 G C 0.128 174.822 174.900 -0.343 0.000 0.991 13 G CA -0.202 44.775 45.100 -0.204 0.000 0.629 13 G HN 0.381 nan 8.290 nan 0.000 0.517 14 N N 0.130 118.689 118.700 -0.235 0.000 2.483 14 N HA 0.616 5.354 4.740 -0.003 0.000 0.269 14 N C -0.398 174.949 175.510 -0.270 0.000 1.209 14 N CA 0.053 52.999 53.050 -0.173 0.000 0.969 14 N CB 0.364 38.864 38.487 0.020 0.000 1.173 14 N HN 0.089 nan 8.380 nan 0.000 0.475 15 F N 0.645 120.647 119.950 0.087 0.000 2.421 15 F HA 0.497 5.022 4.527 -0.003 0.000 0.337 15 F C 0.681 176.466 175.800 -0.024 0.000 1.105 15 F CA -0.704 57.314 58.000 0.030 0.000 1.049 15 F CB 1.126 40.136 39.000 0.017 0.000 1.139 15 F HN 0.179 nan 8.300 nan 0.000 0.479 16 I N 5.061 125.595 120.570 -0.061 0.000 2.466 16 I HA 0.471 4.639 4.170 -0.003 0.000 0.289 16 I C -2.716 173.217 176.117 -0.305 0.000 1.026 16 I CA -2.726 58.218 61.300 -0.592 0.000 1.078 16 I CB 2.197 39.716 38.000 -0.801 0.000 1.249 16 I HN 0.275 nan 8.210 nan 0.000 0.429 17 P HA -0.008 nan 4.420 nan 0.000 0.268 17 P C 0.856 178.238 177.300 0.136 0.000 1.204 17 P CA -0.231 62.876 63.100 0.010 0.000 0.768 17 P CB 0.830 32.614 31.700 0.139 0.000 0.842 18 V N 1.836 121.849 119.914 0.165 0.000 3.141 18 V HA 0.000 4.119 4.120 -0.003 0.000 0.265 18 V C 0.624 176.833 176.094 0.192 0.000 1.126 18 V CA 1.059 63.460 62.300 0.169 0.000 1.141 18 V CB -0.859 31.053 31.823 0.148 0.000 0.743 18 V HN 0.278 nan 8.190 nan 0.000 0.492 19 L N 1.973 123.355 121.223 0.265 0.000 2.325 19 L HA 0.921 5.259 4.340 -0.003 0.000 0.281 19 L C 0.129 177.108 176.870 0.181 0.000 1.004 19 L CA 0.012 54.969 54.840 0.194 0.000 0.823 19 L CB 0.975 43.151 42.059 0.194 0.000 1.236 19 L HN 0.189 nan 8.230 nan 0.000 0.415 20 G N 3.404 112.170 108.800 -0.056 0.000 2.482 20 G HA2 0.475 4.433 3.960 -0.003 0.000 0.317 20 G HA3 0.475 4.433 3.960 -0.003 0.000 0.317 20 G C -1.807 172.969 174.900 -0.205 0.000 1.241 20 G CA -0.486 44.336 45.100 -0.463 0.000 0.967 20 G HN 0.450 nan 8.290 nan 0.000 0.482 21 F N 2.051 121.692 119.950 -0.515 0.000 2.415 21 F HA 0.647 5.172 4.527 -0.003 0.000 0.348 21 F C 0.632 176.279 175.800 -0.256 0.000 1.119 21 F CA -0.814 56.833 58.000 -0.590 0.000 1.069 21 F CB 1.507 39.907 39.000 -1.001 0.000 1.124 21 F HN 0.564 nan 8.300 nan 0.000 0.472 22 G N 2.455 110.694 108.800 -0.935 0.000 2.395 22 G HA2 0.400 4.358 3.960 -0.003 0.000 0.283 22 G HA3 0.400 4.358 3.960 -0.003 0.000 0.283 22 G C 0.243 174.750 174.900 -0.655 0.000 1.178 22 G CA -0.092 44.657 45.100 -0.585 0.000 0.837 22 G HN 0.811 nan 8.290 nan 0.000 0.518 23 T N -1.350 113.072 114.554 -0.220 0.000 3.174 23 T HA 0.576 4.924 4.350 -0.003 0.000 0.269 23 T C 0.864 175.482 174.700 -0.136 0.000 1.017 23 T CA 0.330 62.394 62.100 -0.061 0.000 0.899 23 T CB 0.318 69.299 68.868 0.187 0.000 1.077 23 T HN 0.764 nan 8.240 nan 0.000 0.552 24 A N 1.425 124.001 122.820 -0.407 0.000 2.304 24 A HA 0.797 5.116 4.320 -0.003 0.000 0.271 24 A C -0.314 177.126 177.584 -0.240 0.000 1.091 24 A CA -0.614 51.045 52.037 -0.628 0.000 0.812 24 A CB 0.437 18.727 19.000 -1.183 0.000 1.056 24 A HN 0.587 nan 8.150 nan 0.000 0.489 25 L N 1.076 122.218 121.223 -0.136 0.000 2.371 25 L HA 0.454 4.792 4.340 -0.003 0.000 0.262 25 L C -2.341 174.595 176.870 0.111 0.000 1.006 25 L CA -2.156 52.681 54.840 -0.005 0.000 0.818 25 L CB 2.304 44.355 42.059 -0.013 0.000 1.354 25 L HN 0.460 nan 8.230 nan 0.000 0.415 26 P HA 0.032 nan 4.420 nan 0.000 0.268 26 P C 0.634 177.992 177.300 0.097 0.000 1.208 26 P CA -0.293 62.869 63.100 0.103 0.000 0.777 26 P CB 0.832 32.528 31.700 -0.006 0.000 0.875 27 L N 2.012 123.309 121.223 0.123 0.000 2.081 27 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 27 L C 2.025 178.929 176.870 0.057 0.000 1.080 27 L CA 1.769 56.666 54.840 0.094 0.000 0.754 27 L CB -0.675 41.449 42.059 0.108 0.000 0.893 27 L HN 0.377 nan 8.230 nan 0.000 0.433 28 E N -1.228 118.999 120.200 0.045 0.000 2.401 28 E HA -0.110 4.238 4.350 -0.003 0.000 0.199 28 E C 0.600 177.210 176.600 0.017 0.000 1.023 28 E CA 0.280 56.695 56.400 0.026 0.000 0.859 28 E CB -1.103 28.608 29.700 0.018 0.000 0.780 28 E HN 0.407 nan 8.360 nan 0.000 0.523 29 C N 3.576 122.886 119.300 0.017 0.000 2.365 29 C HA 0.399 4.858 4.460 -0.003 0.000 0.351 29 C C -1.914 173.075 174.990 -0.001 0.000 1.240 29 C CA -1.499 57.521 59.018 0.003 0.000 2.062 29 C CB 0.965 28.705 27.740 -0.000 0.000 2.387 29 C HN 0.268 nan 8.230 nan 0.000 0.537 30 P HA 0.136 nan 4.420 nan 0.000 0.272 30 P C 0.185 177.447 177.300 -0.064 0.000 1.223 30 P CA 0.004 63.086 63.100 -0.031 0.000 0.784 30 P CB 0.651 32.323 31.700 -0.047 0.000 0.923 31 K N 0.861 121.222 120.400 -0.065 0.000 2.288 31 K HA -0.051 4.267 4.320 -0.003 0.000 0.201 31 K C 1.871 178.200 176.600 -0.451 0.000 1.048 31 K CA 1.258 57.492 56.287 -0.088 0.000 0.956 31 K CB -0.923 31.637 32.500 0.100 0.000 0.746 31 K HN 0.606 nan 8.250 nan 0.000 0.461 32 S N 1.110 116.402 115.700 -0.681 0.000 2.442 32 S HA -0.154 4.314 4.470 -0.003 0.000 0.236 32 S C 1.947 176.340 174.600 -0.345 0.000 1.007 32 S CA 1.137 58.827 58.200 -0.850 0.000 0.965 32 S CB -0.093 62.862 63.200 -0.409 0.000 0.773 32 S HN 0.111 nan 8.310 nan 0.000 0.504 33 K N 2.431 122.716 120.400 -0.192 0.000 2.160 33 K HA 0.054 4.372 4.320 -0.003 0.000 0.206 33 K C 2.040 178.623 176.600 -0.028 0.000 1.047 33 K CA 1.380 57.621 56.287 -0.077 0.000 0.930 33 K CB -1.039 31.438 32.500 -0.039 0.000 0.720 33 K HN 0.469 nan 8.250 nan 0.000 0.450 34 A N 0.556 123.359 122.820 -0.028 0.000 1.969 34 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 34 A C 2.065 179.699 177.584 0.084 0.000 1.169 34 A CA 1.817 53.897 52.037 0.071 0.000 0.635 34 A CB -0.519 18.544 19.000 0.105 0.000 0.810 34 A HN 0.436 nan 8.150 nan 0.000 0.445 35 K N 0.158 120.584 120.400 0.043 0.000 2.026 35 K HA -0.220 4.098 4.320 -0.003 0.000 0.208 35 K C 2.058 178.670 176.600 0.021 0.000 1.048 35 K CA 1.788 58.105 56.287 0.050 0.000 0.929 35 K CB -0.229 32.309 32.500 0.063 0.000 0.713 35 K HN 0.597 nan 8.250 nan 0.000 0.439 36 E N 0.612 120.814 120.200 0.005 0.000 2.051 36 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 36 E C 2.038 178.641 176.600 0.004 0.000 0.991 36 E CA 1.402 57.802 56.400 0.000 0.000 0.799 36 E CB -0.095 29.600 29.700 -0.007 0.000 0.748 36 E HN 0.399 nan 8.360 nan 0.000 0.449 37 L N 0.469 121.715 121.223 0.038 0.000 2.141 37 L HA -0.113 4.225 4.340 -0.003 0.000 0.209 37 L C 2.627 179.475 176.870 -0.036 0.000 1.094 37 L CA 1.325 56.184 54.840 0.031 0.000 0.763 37 L CB -0.504 41.682 42.059 0.212 0.000 0.908 37 L HN 0.176 nan 8.230 nan 0.000 0.437 38 T N -0.373 114.221 114.554 0.066 0.000 2.777 38 T HA -0.155 4.194 4.350 -0.003 0.000 0.266 38 T C 1.947 176.618 174.700 -0.049 0.000 1.040 38 T CA 1.157 63.272 62.100 0.025 0.000 1.141 38 T CB -0.041 68.800 68.868 -0.045 0.000 0.868 38 T HN 0.268 nan 8.240 nan 0.000 0.444 39 K N 0.620 120.996 120.400 -0.040 0.000 2.026 39 K HA -0.012 4.306 4.320 -0.003 0.000 0.208 39 K C 2.205 178.795 176.600 -0.017 0.000 1.048 39 K CA 1.217 57.487 56.287 -0.028 0.000 0.929 39 K CB -0.376 32.113 32.500 -0.017 0.000 0.713 39 K HN 0.313 nan 8.250 nan 0.000 0.439 40 I N 1.073 121.618 120.570 -0.042 0.000 2.127 40 I HA -0.334 3.834 4.170 -0.003 0.000 0.241 40 I C 2.545 178.632 176.117 -0.050 0.000 1.075 40 I CA 1.403 62.671 61.300 -0.053 0.000 1.334 40 I CB -0.508 37.443 38.000 -0.081 0.000 1.040 40 I HN 0.175 nan 8.210 nan 0.000 0.405 41 A N 1.002 123.717 122.820 -0.174 0.000 1.917 41 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 41 A C 2.319 180.091 177.584 0.313 0.000 1.182 41 A CA 1.819 53.808 52.037 -0.080 0.000 0.633 41 A CB -0.979 17.660 19.000 -0.602 0.000 0.819 41 A HN 0.422 nan 8.150 nan 0.000 0.448 42 I N -0.172 120.568 120.570 0.283 0.000 2.127 42 I HA -0.264 3.904 4.170 -0.003 0.000 0.241 42 I C 1.931 178.115 176.117 0.112 0.000 1.075 42 I CA 1.667 63.104 61.300 0.228 0.000 1.334 42 I CB -0.571 37.486 38.000 0.096 0.000 1.040 42 I HN 0.242 nan 8.210 nan 0.000 0.405 43 D N 1.130 121.575 120.400 0.074 0.000 2.182 43 D HA -0.162 4.477 4.640 -0.003 0.000 0.201 43 D C 2.105 178.446 176.300 0.068 0.000 0.986 43 D CA 1.516 55.548 54.000 0.053 0.000 0.847 43 D CB -0.190 40.630 40.800 0.033 0.000 0.942 43 D HN 0.376 nan 8.370 nan 0.000 0.467 44 A N -0.493 122.392 122.820 0.109 0.000 2.209 44 A HA 0.322 4.640 4.320 -0.003 0.000 0.212 44 A C 1.807 179.426 177.584 0.059 0.000 1.158 44 A CA 1.406 53.511 52.037 0.112 0.000 0.742 44 A CB -0.185 18.931 19.000 0.193 0.000 0.790 44 A HN 0.304 nan 8.150 nan 0.000 0.472 45 G N -2.493 106.351 108.800 0.073 0.000 2.163 45 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.213 45 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.213 45 G C -0.020 174.901 174.900 0.035 0.000 0.991 45 G CA -0.202 44.918 45.100 0.033 0.000 0.653 45 G HN 0.278 nan 8.290 nan 0.000 0.518 46 F N 1.183 121.180 119.950 0.078 0.000 2.529 46 F HA 0.415 4.940 4.527 -0.003 0.000 0.365 46 F C 1.713 177.541 175.800 0.046 0.000 1.102 46 F CA 0.657 58.684 58.000 0.045 0.000 1.271 46 F CB 0.568 39.477 39.000 -0.153 0.000 1.120 46 F HN 0.137 nan 8.300 nan 0.000 0.579 47 H N 0.432 119.660 119.070 0.263 0.000 3.255 47 H HA 0.047 4.601 4.556 -0.003 0.000 0.256 47 H C -0.247 175.344 175.328 0.437 0.000 1.049 47 H CA 0.054 56.326 56.048 0.372 0.000 1.202 47 H CB 0.549 30.461 29.762 0.250 0.000 1.497 47 H HN 0.584 nan 8.280 nan 0.000 0.503 48 H N -0.238 118.943 119.070 0.185 0.000 2.511 48 H HA 0.303 4.857 4.556 -0.004 0.000 0.328 48 H C -1.439 173.776 175.328 -0.188 0.000 1.044 48 H CA -0.617 55.554 56.048 0.206 0.000 1.212 48 H CB 0.603 30.452 29.762 0.145 0.000 1.428 48 H HN -0.123 nan 8.280 nan 0.000 0.483 49 F N 3.329 123.647 119.950 0.614 0.000 2.493 49 F HA 0.162 4.688 4.527 -0.002 0.000 0.329 49 F C -0.110 175.825 175.800 0.225 0.000 1.126 49 F CA -0.843 57.381 58.000 0.373 0.000 0.937 49 F CB 1.824 41.074 39.000 0.416 0.000 1.146 49 F HN 0.606 nan 8.300 nan 0.000 0.442 50 D N 1.712 122.215 120.400 0.173 0.000 2.217 50 D HA 0.600 5.238 4.640 -0.003 0.000 0.243 50 D C -0.705 175.617 176.300 0.037 0.000 1.054 50 D CA 0.055 54.089 54.000 0.058 0.000 0.838 50 D CB 1.423 42.244 40.800 0.036 0.000 1.162 50 D HN 0.440 nan 8.370 nan 0.000 0.472 51 S N 1.634 117.267 115.700 -0.111 0.000 2.840 51 S HA 0.951 5.419 4.470 -0.003 0.000 0.307 51 S C -1.782 172.621 174.600 -0.330 0.000 1.180 51 S CA -0.247 57.956 58.200 0.005 0.000 0.846 51 S CB 1.272 64.514 63.200 0.070 0.000 1.233 51 S HN 0.780 nan 8.310 nan 0.000 0.548 52 A N 0.292 122.809 122.820 -0.504 0.000 2.605 52 A HA 0.578 4.896 4.320 -0.003 0.000 0.294 52 A C 0.600 178.011 177.584 -0.289 0.000 1.062 52 A CA 0.197 51.861 52.037 -0.622 0.000 0.682 52 A CB 0.494 18.697 19.000 -1.329 0.000 1.278 52 A HN 1.246 nan 8.150 nan 0.000 0.410 53 S N 0.420 116.073 115.700 -0.078 0.000 2.399 53 S HA -0.126 4.342 4.470 -0.003 0.000 0.231 53 S C 1.577 176.122 174.600 -0.091 0.000 1.022 53 S CA 1.816 60.015 58.200 -0.002 0.000 0.983 53 S CB -0.419 62.837 63.200 0.094 0.000 0.803 53 S HN 1.543 nan 8.310 nan 0.000 0.480 54 V N 0.521 120.295 119.914 -0.234 0.000 2.871 54 V HA -0.023 4.095 4.120 -0.003 0.000 0.256 54 V C 1.852 177.870 176.094 -0.127 0.000 1.082 54 V CA 0.983 63.010 62.300 -0.454 0.000 1.105 54 V CB -0.912 30.191 31.823 -1.200 0.000 0.713 54 V HN 0.496 nan 8.190 nan 0.000 0.473 55 Y N 0.888 121.099 120.300 -0.148 0.000 2.256 55 Y HA -0.057 4.491 4.550 -0.003 0.000 0.288 55 Y C 1.694 177.568 175.900 -0.043 0.000 1.155 55 Y CA 0.444 58.485 58.100 -0.097 0.000 1.203 55 Y CB -0.900 37.526 38.460 -0.057 0.000 0.980 55 Y HN 0.415 nan 8.280 nan 0.000 0.530 56 N N -0.138 118.641 118.700 0.130 0.000 2.725 56 N HA -0.163 4.575 4.740 -0.003 0.000 0.251 56 N C 0.446 176.041 175.510 0.141 0.000 1.031 56 N CA 1.279 54.388 53.050 0.098 0.000 0.720 56 N CB -1.657 36.874 38.487 0.075 0.000 0.930 56 N HN 0.605 nan 8.380 nan 0.000 0.543 57 T N -4.993 109.665 114.554 0.173 0.000 3.058 57 T HA 0.179 4.527 4.350 -0.003 0.000 0.278 57 T C 1.208 176.003 174.700 0.158 0.000 0.974 57 T CA -0.266 61.954 62.100 0.200 0.000 0.893 57 T CB 0.501 69.480 68.868 0.186 0.000 1.138 57 T HN 0.166 nan 8.240 nan 0.000 0.529 58 E N 2.368 122.632 120.200 0.107 0.000 2.153 58 E HA -0.169 4.179 4.350 -0.003 0.000 0.194 58 E C 1.765 178.304 176.600 -0.101 0.000 0.988 58 E CA 1.550 57.980 56.400 0.050 0.000 0.811 58 E CB -0.113 29.612 29.700 0.042 0.000 0.746 58 E HN 0.735 nan 8.360 nan 0.000 0.466 59 D N 0.651 120.971 120.400 -0.134 0.000 2.117 59 D HA -0.211 4.427 4.640 -0.003 0.000 0.198 59 D C 1.742 177.887 176.300 -0.258 0.000 0.982 59 D CA 1.328 55.179 54.000 -0.248 0.000 0.828 59 D CB -0.725 39.900 40.800 -0.292 0.000 0.967 59 D HN 0.289 nan 8.370 nan 0.000 0.464 60 H N 0.166 119.208 119.070 -0.046 0.000 2.389 60 H HA 0.041 4.595 4.556 -0.003 0.000 0.299 60 H C 2.429 177.732 175.328 -0.042 0.000 1.081 60 H CA 0.972 57.001 56.048 -0.032 0.000 1.345 60 H CB -0.088 29.674 29.762 -0.000 0.000 1.393 60 H HN 0.102 nan 8.280 nan 0.000 0.520 61 V N 0.527 120.490 119.914 0.082 0.000 2.358 61 V HA -0.164 3.954 4.120 -0.003 0.000 0.246 61 V C 2.735 178.762 176.094 -0.111 0.000 1.047 61 V CA 1.772 64.093 62.300 0.033 0.000 1.035 61 V CB -0.993 30.924 31.823 0.156 0.000 0.658 61 V HN 0.514 nan 8.190 nan 0.000 0.452 62 G N -0.687 107.961 108.800 -0.253 0.000 2.418 62 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.217 62 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.217 62 G C 1.439 176.238 174.900 -0.168 0.000 1.158 62 G CA 0.809 45.663 45.100 -0.410 0.000 0.771 62 G HN 0.551 nan 8.290 nan 0.000 0.545 63 E N 0.530 120.662 120.200 -0.114 0.000 2.049 63 E HA -0.149 4.199 4.350 -0.003 0.000 0.198 63 E C 2.956 179.540 176.600 -0.027 0.000 1.007 63 E CA 0.987 57.358 56.400 -0.049 0.000 0.809 63 E CB -0.235 29.456 29.700 -0.016 0.000 0.749 63 E HN 0.402 nan 8.360 nan 0.000 0.450 64 A N 0.974 123.776 122.820 -0.029 0.000 1.883 64 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 64 A C 2.185 179.733 177.584 -0.061 0.000 1.186 64 A CA 1.314 53.327 52.037 -0.040 0.000 0.624 64 A CB -0.596 18.373 19.000 -0.051 0.000 0.822 64 A HN 0.155 nan 8.150 nan 0.000 0.444 65 I N -1.105 119.424 120.570 -0.068 0.000 2.252 65 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 65 I C 2.736 178.868 176.117 0.025 0.000 1.102 65 I CA 1.174 62.453 61.300 -0.036 0.000 1.385 65 I CB -0.270 37.779 38.000 0.081 0.000 1.064 65 I HN 0.253 nan 8.210 nan 0.000 0.414 66 R N 0.480 121.018 120.500 0.063 0.000 2.120 66 R HA -0.132 4.206 4.340 -0.003 0.000 0.234 66 R C 2.513 178.822 176.300 0.015 0.000 1.123 66 R CA 1.719 57.854 56.100 0.059 0.000 0.975 66 R CB -0.372 29.973 30.300 0.076 0.000 0.866 66 R HN 0.471 nan 8.270 nan 0.000 0.446 67 S N 0.594 116.296 115.700 0.003 0.000 2.406 67 S HA -0.021 4.447 4.470 -0.003 0.000 0.228 67 S C 1.731 176.329 174.600 -0.004 0.000 1.020 67 S CA 0.538 58.737 58.200 -0.002 0.000 0.965 67 S CB 0.092 63.290 63.200 -0.004 0.000 0.798 67 S HN 0.074 nan 8.310 nan 0.000 0.488 68 K N 1.276 121.671 120.400 -0.009 0.000 2.148 68 K HA 0.219 4.537 4.320 -0.003 0.000 0.204 68 K C 1.978 178.575 176.600 -0.005 0.000 1.050 68 K CA 0.774 57.055 56.287 -0.009 0.000 0.942 68 K CB -0.497 31.992 32.500 -0.018 0.000 0.724 68 K HN 0.493 nan 8.250 nan 0.000 0.446 69 I N 0.741 121.307 120.570 -0.006 0.000 2.233 69 I HA -0.207 3.961 4.170 -0.003 0.000 0.243 69 I C 2.405 178.519 176.117 -0.005 0.000 1.093 69 I CA 0.920 62.215 61.300 -0.009 0.000 1.380 69 I CB -0.384 37.601 38.000 -0.025 0.000 1.067 69 I HN 0.008 nan 8.210 nan 0.000 0.413 70 A N 1.354 124.172 122.820 -0.004 0.000 1.908 70 A HA -0.278 4.040 4.320 -0.003 0.000 0.218 70 A C 1.740 179.323 177.584 -0.001 0.000 1.181 70 A CA 2.409 54.445 52.037 -0.002 0.000 0.627 70 A CB -0.757 18.243 19.000 -0.001 0.000 0.818 70 A HN 0.633 nan 8.150 nan 0.000 0.445 71 D N -2.877 117.523 120.400 -0.000 0.000 2.339 71 D HA 0.320 4.958 4.640 -0.003 0.000 0.217 71 D C 1.076 177.378 176.300 0.002 0.000 1.050 71 D CA 0.925 54.926 54.000 0.001 0.000 0.856 71 D CB -0.382 40.419 40.800 0.001 0.000 0.922 71 D HN 0.835 nan 8.370 nan 0.000 0.518 72 G N -0.771 108.030 108.800 0.003 0.000 2.157 72 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.239 72 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.239 72 G C 1.119 176.024 174.900 0.009 0.000 0.982 72 G CA 0.552 45.655 45.100 0.005 0.000 0.650 72 G HN 0.347 nan 8.290 nan 0.000 0.527 73 T N -0.589 113.969 114.554 0.007 0.000 2.737 73 T HA 0.278 4.627 4.350 -0.003 0.000 0.265 73 T C 1.376 176.085 174.700 0.016 0.000 1.038 73 T CA 1.854 63.960 62.100 0.010 0.000 1.144 73 T CB -0.077 68.795 68.868 0.006 0.000 0.866 73 T HN 1.449 nan 8.240 nan 0.000 0.434 74 V N -1.483 118.440 119.914 0.015 0.000 3.141 74 V HA 0.695 4.813 4.120 -0.003 0.000 0.312 74 V C -0.944 175.169 176.094 0.031 0.000 1.157 74 V CA -1.705 60.614 62.300 0.032 0.000 1.041 74 V CB 2.245 34.083 31.823 0.026 0.000 1.071 74 V HN -0.021 nan 8.190 nan 0.000 0.441 75 R N -0.159 120.371 120.500 0.050 0.000 2.668 75 R HA 0.539 4.877 4.340 -0.003 0.000 0.279 75 R C 0.866 177.181 176.300 0.024 0.000 0.976 75 R CA -0.941 55.177 56.100 0.029 0.000 0.978 75 R CB 1.610 31.932 30.300 0.037 0.000 1.133 75 R HN 0.808 nan 8.270 nan 0.000 0.484 76 R N 2.058 122.539 120.500 -0.032 0.000 2.117 76 R HA -0.208 4.130 4.340 -0.003 0.000 0.243 76 R C 1.497 177.806 176.300 0.016 0.000 1.143 76 R CA 2.359 58.398 56.100 -0.101 0.000 0.968 76 R CB -0.145 30.032 30.300 -0.204 0.000 0.863 76 R HN 0.797 nan 8.270 nan 0.000 0.444 77 E N -1.079 119.163 120.200 0.070 0.000 2.347 77 E HA -0.139 4.209 4.350 -0.003 0.000 0.196 77 E C 0.241 176.925 176.600 0.140 0.000 1.008 77 E CA 1.244 57.715 56.400 0.117 0.000 0.852 77 E CB -0.014 29.731 29.700 0.076 0.000 0.783 77 E HN 0.329 nan 8.360 nan 0.000 0.505 78 D N 0.601 121.094 120.400 0.154 0.000 2.340 78 D HA 0.146 4.785 4.640 -0.003 0.000 0.217 78 D C 0.073 176.605 176.300 0.387 0.000 1.081 78 D CA 0.034 54.174 54.000 0.234 0.000 0.842 78 D CB 0.502 41.446 40.800 0.240 0.000 0.934 78 D HN 0.178 nan 8.370 nan 0.000 0.511 79 I N 0.881 121.633 120.570 0.302 0.000 2.359 79 I HA 0.267 4.435 4.170 -0.003 0.000 0.294 79 I C -0.376 175.985 176.117 0.408 0.000 0.987 79 I CA -0.857 60.671 61.300 0.381 0.000 1.225 79 I CB 1.024 39.174 38.000 0.250 0.000 1.366 79 I HN -0.193 nan 8.210 nan 0.000 0.466 80 F N 7.760 127.925 119.950 0.359 0.000 2.375 80 F HA 0.348 4.873 4.527 -0.003 0.000 0.361 80 F C -0.904 175.129 175.800 0.388 0.000 1.117 80 F CA -0.671 57.493 58.000 0.273 0.000 1.037 80 F CB 0.832 39.889 39.000 0.094 0.000 1.192 80 F HN 0.390 nan 8.300 nan 0.000 0.452 81 Y N 5.252 125.624 120.300 0.121 0.000 2.335 81 Y HA 0.492 5.041 4.550 -0.003 0.000 0.338 81 Y C -0.621 175.357 175.900 0.130 0.000 0.977 81 Y CA -0.444 57.818 58.100 0.270 0.000 1.114 81 Y CB 1.313 39.983 38.460 0.349 0.000 1.182 81 Y HN 0.494 nan 8.280 nan 0.000 0.463 82 T N 4.803 119.155 114.554 -0.336 0.000 2.824 82 T HA 0.466 4.814 4.350 -0.003 0.000 0.280 82 T C -0.761 173.676 174.700 -0.439 0.000 0.995 82 T CA -0.549 61.431 62.100 -0.200 0.000 1.009 82 T CB 1.446 70.341 68.868 0.046 0.000 0.955 82 T HN 0.612 nan 8.240 nan 0.000 0.452 83 S N 1.807 117.491 115.700 -0.027 0.000 2.745 83 S HA 0.781 5.249 4.470 -0.003 0.000 0.306 83 S C -1.456 173.121 174.600 -0.039 0.000 1.137 83 S CA -0.843 57.391 58.200 0.056 0.000 0.900 83 S CB 1.017 64.445 63.200 0.379 0.000 1.176 83 S HN 0.620 nan 8.310 nan 0.000 0.520 84 K N 0.861 121.160 120.400 -0.169 0.000 2.525 84 K HA 0.489 4.807 4.320 -0.003 0.000 0.254 84 K C -1.709 174.736 176.600 -0.259 0.000 0.934 84 K CA -0.672 55.383 56.287 -0.387 0.000 0.802 84 K CB 2.176 34.446 32.500 -0.384 0.000 1.295 84 K HN 0.379 nan 8.250 nan 0.000 0.433 85 V N 3.591 123.256 119.914 -0.415 0.000 2.509 85 V HA 0.362 4.480 4.120 -0.003 0.000 0.284 85 V C -0.573 175.606 176.094 0.142 0.000 1.047 85 V CA -0.458 61.803 62.300 -0.065 0.000 0.952 85 V CB 0.664 32.436 31.823 -0.084 0.000 0.988 85 V HN 0.785 nan 8.190 nan 0.000 0.469 86 W N 6.062 127.366 121.300 0.008 0.000 2.332 86 W HA 0.229 4.888 4.660 -0.003 0.000 0.351 86 W C 1.058 177.595 176.519 0.030 0.000 1.195 86 W CA -0.763 56.581 57.345 -0.002 0.000 1.334 86 W CB 1.684 31.115 29.460 -0.048 0.000 1.206 86 W HN 0.772 nan 8.180 nan 0.000 0.637 87 C N 1.227 119.862 119.300 -1.109 0.000 2.396 87 C HA -0.273 4.185 4.460 -0.003 0.000 0.277 87 C C 2.718 177.517 174.990 -0.319 0.000 1.231 87 C CA 2.247 60.828 59.018 -0.729 0.000 1.775 87 C CB -1.938 25.260 27.740 -0.903 0.000 2.036 87 C HN 0.798 nan 8.230 nan 0.000 0.484 88 T N -2.248 112.176 114.554 -0.216 0.000 3.007 88 T HA -0.065 4.283 4.350 -0.003 0.000 0.270 88 T C 1.251 176.007 174.700 0.093 0.000 1.107 88 T CA 1.639 63.764 62.100 0.043 0.000 1.118 88 T CB -0.241 68.732 68.868 0.175 0.000 0.889 88 T HN 0.448 nan 8.240 nan 0.000 0.506 89 S N 0.270 116.020 115.700 0.082 0.000 2.664 89 S HA 0.457 4.925 4.470 -0.003 0.000 0.245 89 S C 1.206 175.863 174.600 0.094 0.000 1.019 89 S CA -0.467 57.804 58.200 0.119 0.000 0.996 89 S CB -0.060 63.230 63.200 0.150 0.000 0.878 89 S HN 0.377 nan 8.310 nan 0.000 0.493 90 L N 0.822 122.060 121.223 0.025 0.000 2.395 90 L HA 0.062 4.401 4.340 -0.003 0.000 0.218 90 L C 0.712 177.586 176.870 0.007 0.000 1.130 90 L CA 0.591 55.431 54.840 -0.001 0.000 0.826 90 L CB -0.356 41.663 42.059 -0.067 0.000 0.941 90 L HN 0.405 nan 8.230 nan 0.000 0.451 91 H N 0.854 119.957 119.070 0.055 0.000 3.001 91 H HA -0.010 4.544 4.556 -0.003 0.000 0.334 91 H C -1.312 174.049 175.328 0.056 0.000 1.034 91 H CA -1.081 55.000 56.048 0.055 0.000 1.420 91 H CB 0.938 30.729 29.762 0.049 0.000 1.405 91 H HN -0.108 nan 8.280 nan 0.000 0.593 92 P HA -0.219 nan 4.420 nan 0.000 0.218 92 P C 1.353 178.716 177.300 0.103 0.000 1.154 92 P CA 1.686 64.859 63.100 0.122 0.000 0.872 92 P CB 0.286 32.049 31.700 0.106 0.000 0.790 93 E N -0.443 119.820 120.200 0.105 0.000 2.502 93 E HA -0.049 4.299 4.350 -0.003 0.000 0.194 93 E C 1.494 178.137 176.600 0.073 0.000 1.062 93 E CA 0.698 57.137 56.400 0.066 0.000 0.867 93 E CB -0.805 28.916 29.700 0.035 0.000 0.888 93 E HN 0.320 nan 8.360 nan 0.000 0.510 94 L N 0.080 121.367 121.223 0.108 0.000 2.609 94 L HA 0.116 4.455 4.340 -0.003 0.000 0.230 94 L C 2.230 179.169 176.870 0.116 0.000 1.087 94 L CA -0.052 54.853 54.840 0.109 0.000 0.874 94 L CB 0.227 42.370 42.059 0.139 0.000 1.114 94 L HN -0.111 nan 8.230 nan 0.000 0.488 95 V N 0.580 120.566 119.914 0.121 0.000 2.233 95 V HA -0.320 3.798 4.120 -0.003 0.000 0.247 95 V C 2.650 178.826 176.094 0.137 0.000 1.050 95 V CA 2.219 64.607 62.300 0.147 0.000 1.010 95 V CB -0.594 31.307 31.823 0.131 0.000 0.637 95 V HN 0.463 nan 8.190 nan 0.000 0.444 96 R N 0.181 120.727 120.500 0.076 0.000 2.096 96 R HA -0.160 4.178 4.340 -0.003 0.000 0.235 96 R C 2.232 178.544 176.300 0.020 0.000 1.127 96 R CA 1.646 57.762 56.100 0.026 0.000 0.968 96 R CB -0.455 29.849 30.300 0.007 0.000 0.861 96 R HN 0.504 nan 8.270 nan 0.000 0.440 97 A N -0.326 122.520 122.820 0.042 0.000 1.969 97 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 97 A C 2.127 179.739 177.584 0.048 0.000 1.169 97 A CA 1.723 53.781 52.037 0.036 0.000 0.635 97 A CB -0.615 18.410 19.000 0.042 0.000 0.810 97 A HN 0.454 nan 8.150 nan 0.000 0.445 98 S N -0.740 115.013 115.700 0.089 0.000 2.368 98 S HA -0.126 4.342 4.470 -0.003 0.000 0.224 98 S C 1.918 176.577 174.600 0.099 0.000 1.029 98 S CA 1.447 59.722 58.200 0.124 0.000 0.988 98 S CB -0.413 62.905 63.200 0.197 0.000 0.838 98 S HN 0.485 nan 8.310 nan 0.000 0.462 99 L N 2.007 123.249 121.223 0.031 0.000 2.046 99 L HA 0.002 4.341 4.340 -0.003 0.000 0.208 99 L C 2.126 178.920 176.870 -0.126 0.000 1.077 99 L CA 2.049 56.764 54.840 -0.208 0.000 0.747 99 L CB -0.969 40.747 42.059 -0.572 0.000 0.896 99 L HN 0.349 nan 8.230 nan 0.000 0.432 100 E N -0.724 119.433 120.200 -0.071 0.000 2.118 100 E HA -0.289 4.059 4.350 -0.003 0.000 0.195 100 E C 2.297 178.878 176.600 -0.032 0.000 0.992 100 E CA 1.297 57.669 56.400 -0.047 0.000 0.804 100 E CB -0.204 29.480 29.700 -0.027 0.000 0.741 100 E HN 0.420 nan 8.360 nan 0.000 0.458 101 R N 0.646 121.140 120.500 -0.011 0.000 2.083 101 R HA -0.134 4.204 4.340 -0.003 0.000 0.237 101 R C 2.404 178.692 176.300 -0.021 0.000 1.137 101 R CA 1.831 57.928 56.100 -0.005 0.000 0.951 101 R CB -0.096 30.217 30.300 0.021 0.000 0.851 101 R HN -0.005 nan 8.270 nan 0.000 0.434 102 S N 0.638 116.332 115.700 -0.010 0.000 2.368 102 S HA -0.103 4.365 4.470 -0.003 0.000 0.225 102 S C 1.844 176.386 174.600 -0.097 0.000 1.030 102 S CA 1.227 59.413 58.200 -0.024 0.000 0.999 102 S CB -0.227 63.004 63.200 0.051 0.000 0.844 102 S HN 0.268 nan 8.310 nan 0.000 0.459 103 L N 1.214 122.385 121.223 -0.087 0.000 2.079 103 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 103 L C 2.712 179.522 176.870 -0.100 0.000 1.081 103 L CA 1.331 56.114 54.840 -0.095 0.000 0.752 103 L CB -0.604 41.425 42.059 -0.050 0.000 0.896 103 L HN 0.368 nan 8.230 nan 0.000 0.433 104 Q N 0.012 119.766 119.800 -0.077 0.000 2.046 104 Q HA -0.212 4.126 4.340 -0.003 0.000 0.200 104 Q C 2.248 178.186 176.000 -0.103 0.000 0.975 104 Q CA 1.497 57.258 55.803 -0.071 0.000 0.836 104 Q CB -0.048 28.663 28.738 -0.046 0.000 0.896 104 Q HN 0.417 nan 8.270 nan 0.000 0.428 105 K N 0.436 120.766 120.400 -0.117 0.000 2.063 105 K HA -0.151 4.167 4.320 -0.003 0.000 0.208 105 K C 1.943 178.403 176.600 -0.233 0.000 1.048 105 K CA 1.144 57.342 56.287 -0.149 0.000 0.928 105 K CB -0.113 32.311 32.500 -0.126 0.000 0.713 105 K HN 0.148 nan 8.250 nan 0.000 0.442 106 L N 0.583 121.606 121.223 -0.334 0.000 2.240 106 L HA -0.089 4.249 4.340 -0.003 0.000 0.211 106 L C 0.488 177.081 176.870 -0.461 0.000 1.106 106 L CA 0.542 55.001 54.840 -0.635 0.000 0.793 106 L CB -0.192 41.242 42.059 -1.042 0.000 0.927 106 L HN 0.267 nan 8.230 nan 0.000 0.446 107 Q N -0.728 118.946 119.800 -0.211 0.000 2.453 107 Q HA -0.227 4.112 4.340 -0.003 0.000 0.294 107 Q C -0.763 175.330 176.000 0.156 0.000 1.295 107 Q CA 0.299 56.074 55.803 -0.046 0.000 0.853 107 Q CB -1.298 27.419 28.738 -0.034 0.000 1.193 107 Q HN 0.199 nan 8.270 nan 0.000 0.461 108 F N -0.461 119.374 119.950 -0.191 0.000 2.440 108 F HA 0.241 4.766 4.527 -0.003 0.000 0.328 108 F C 1.491 177.190 175.800 -0.169 0.000 1.070 108 F CA -1.482 56.373 58.000 -0.240 0.000 1.011 108 F CB 1.092 39.872 39.000 -0.367 0.000 1.226 108 F HN -0.121 nan 8.300 nan 0.000 0.491 109 D N 0.208 120.613 120.400 0.009 0.000 2.271 109 D HA -0.030 4.608 4.640 -0.003 0.000 0.206 109 D C -0.306 176.073 176.300 0.133 0.000 0.967 109 D CA 1.401 55.441 54.000 0.066 0.000 0.867 109 D CB 0.307 41.175 40.800 0.114 0.000 0.960 109 D HN 0.493 nan 8.370 nan 0.000 0.509 110 Y N -1.344 118.951 120.300 -0.008 0.000 2.638 110 Y HA 0.495 5.043 4.550 -0.003 0.000 0.335 110 Y C -0.861 175.064 175.900 0.042 0.000 1.155 110 Y CA -1.711 56.374 58.100 -0.024 0.000 1.046 110 Y CB 0.918 39.338 38.460 -0.068 0.000 1.303 110 Y HN -0.238 nan 8.280 nan 0.000 0.460 111 V N -1.328 118.666 119.914 0.133 0.000 2.769 111 V HA 0.485 4.603 4.120 -0.003 0.000 0.312 111 V C -0.114 176.094 176.094 0.190 0.000 1.058 111 V CA -0.518 61.888 62.300 0.176 0.000 0.952 111 V CB 2.051 34.039 31.823 0.275 0.000 1.019 111 V HN 1.003 nan 8.190 nan 0.000 0.445 112 D N 0.903 121.302 120.400 -0.002 0.000 2.249 112 D HA 0.136 4.774 4.640 -0.003 0.000 0.205 112 D C -0.004 176.098 176.300 -0.331 0.000 0.962 112 D CA 1.225 55.044 54.000 -0.301 0.000 0.860 112 D CB 0.851 41.007 40.800 -1.074 0.000 0.955 112 D HN 0.390 nan 8.370 nan 0.000 0.505 113 L N -0.021 121.097 121.223 -0.174 0.000 2.482 113 L HA 0.367 4.705 4.340 -0.003 0.000 0.263 113 L C -2.054 174.919 176.870 0.171 0.000 0.957 113 L CA -0.967 53.892 54.840 0.031 0.000 0.836 113 L CB 2.233 44.391 42.059 0.165 0.000 1.324 113 L HN -0.228 nan 8.230 nan 0.000 0.406 114 Y N 4.832 125.134 120.300 0.003 0.000 2.373 114 Y HA 0.749 5.297 4.550 -0.003 0.000 0.336 114 Y C -1.540 174.367 175.900 0.011 0.000 0.979 114 Y CA -0.998 57.101 58.100 -0.000 0.000 1.080 114 Y CB 1.584 40.036 38.460 -0.012 0.000 1.190 114 Y HN 0.550 nan 8.280 nan 0.000 0.446 115 L N 6.264 127.317 121.223 -0.283 0.000 2.354 115 L HA 0.571 4.909 4.340 -0.003 0.000 0.269 115 L C -0.440 176.258 176.870 -0.287 0.000 1.005 115 L CA -1.240 53.483 54.840 -0.195 0.000 0.819 115 L CB 2.311 44.272 42.059 -0.163 0.000 1.311 115 L HN 0.507 nan 8.230 nan 0.000 0.423 116 I N 1.188 121.701 120.570 -0.095 0.000 2.598 116 I HA -0.083 4.085 4.170 -0.003 0.000 0.284 116 I C 1.258 177.389 176.117 0.022 0.000 1.140 116 I CA 0.310 61.614 61.300 0.006 0.000 1.420 116 I CB 0.554 38.671 38.000 0.194 0.000 1.387 116 I HN 0.697 nan 8.210 nan 0.000 0.553 117 H N 5.713 124.732 119.070 -0.085 0.000 2.363 117 H HA 0.026 4.581 4.556 -0.003 0.000 0.301 117 H C -0.531 174.588 175.328 -0.348 0.000 1.074 117 H CA 1.124 57.077 56.048 -0.158 0.000 1.354 117 H CB 0.427 30.197 29.762 0.013 0.000 1.397 117 H HN 0.512 nan 8.280 nan 0.000 0.516 118 Y N -1.496 118.849 120.300 0.075 0.000 2.544 118 Y HA 0.239 4.787 4.550 -0.003 0.000 0.342 118 Y C -2.064 173.703 175.900 -0.222 0.000 1.062 118 Y CA -2.833 55.177 58.100 -0.149 0.000 1.023 118 Y CB 2.029 40.174 38.460 -0.524 0.000 1.308 118 Y HN -0.007 nan 8.280 nan 0.000 0.457 119 P HA 0.077 nan 4.420 nan 0.000 0.269 119 P C -0.720 176.291 177.300 -0.481 0.000 1.461 119 P CA 0.829 63.585 63.100 -0.573 0.000 0.809 119 P CB -0.175 30.818 31.700 -1.178 0.000 1.503 120 M N 0.193 119.493 119.600 -0.500 0.000 2.106 120 M HA 0.506 4.984 4.480 -0.003 0.000 0.288 120 M C -0.222 175.842 176.300 -0.393 0.000 0.941 120 M CA -0.762 54.073 55.300 -0.774 0.000 0.934 120 M CB 2.698 34.570 32.600 -1.212 0.000 1.551 120 M HN -0.176 nan 8.290 nan 0.000 0.437 121 A N 4.690 127.436 122.820 -0.123 0.000 2.354 121 A HA 0.820 5.138 4.320 -0.003 0.000 0.269 121 A C -0.588 177.085 177.584 0.149 0.000 1.109 121 A CA -0.305 51.716 52.037 -0.027 0.000 0.800 121 A CB 0.507 19.459 19.000 -0.080 0.000 1.045 121 A HN 0.903 nan 8.150 nan 0.000 0.489 122 L N 1.067 122.342 121.223 0.087 0.000 2.286 122 L HA 0.468 4.806 4.340 -0.003 0.000 0.265 122 L C 0.618 177.567 176.870 0.132 0.000 1.012 122 L CA -1.046 53.896 54.840 0.170 0.000 0.818 122 L CB 1.472 43.614 42.059 0.137 0.000 1.337 122 L HN 0.804 nan 8.230 nan 0.000 0.438 123 K N 1.902 122.383 120.400 0.135 0.000 2.491 123 K HA 0.084 4.402 4.320 -0.003 0.000 0.279 123 K C -2.324 174.349 176.600 0.121 0.000 1.026 123 K CA -1.051 55.307 56.287 0.119 0.000 1.070 123 K CB 0.506 33.057 32.500 0.086 0.000 0.887 123 K HN 0.148 nan 8.250 nan 0.000 0.481 124 P HA 0.183 nan 4.420 nan 0.000 0.271 124 P C -0.603 176.758 177.300 0.101 0.000 1.216 124 P CA -0.163 63.017 63.100 0.133 0.000 0.776 124 P CB 1.285 33.073 31.700 0.147 0.000 0.881 125 G N 1.505 110.366 108.800 0.103 0.000 2.328 125 G HA2 0.034 3.993 3.960 -0.003 0.000 0.299 125 G HA3 0.034 3.993 3.960 -0.003 0.000 0.299 125 G C 0.187 175.143 174.900 0.093 0.000 1.435 125 G CA -0.510 44.641 45.100 0.085 0.000 0.865 125 G HN 0.245 nan 8.290 nan 0.000 0.601 126 E N -0.275 119.971 120.200 0.077 0.000 2.118 126 E HA -0.111 4.237 4.350 -0.003 0.000 0.195 126 E C 1.142 177.792 176.600 0.083 0.000 0.992 126 E CA 1.182 57.626 56.400 0.074 0.000 0.804 126 E CB 0.039 29.774 29.700 0.058 0.000 0.741 126 E HN 0.526 nan 8.360 nan 0.000 0.458 127 E N 1.670 121.924 120.200 0.090 0.000 2.415 127 E HA -0.054 4.295 4.350 -0.003 0.000 0.260 127 E C 0.624 177.295 176.600 0.118 0.000 1.016 127 E CA 0.054 56.519 56.400 0.108 0.000 0.924 127 E CB 0.286 30.054 29.700 0.114 0.000 0.961 127 E HN -0.101 nan 8.360 nan 0.000 0.459 128 N N 3.487 122.230 118.700 0.071 0.000 2.250 128 N HA -0.064 4.674 4.740 -0.003 0.000 0.181 128 N C -0.312 175.115 175.510 -0.139 0.000 1.017 128 N CA 0.788 53.794 53.050 -0.072 0.000 0.866 128 N CB 0.008 38.201 38.487 -0.489 0.000 0.985 128 N HN 0.412 nan 8.380 nan 0.000 0.429 129 F N 1.834 121.954 119.950 0.283 0.000 2.389 129 F HA 0.356 4.881 4.527 -0.003 0.000 0.327 129 F C -2.116 173.757 175.800 0.121 0.000 1.204 129 F CA -2.322 55.817 58.000 0.232 0.000 1.209 129 F CB 0.927 40.035 39.000 0.180 0.000 1.460 129 F HN -0.189 nan 8.300 nan 0.000 0.537 130 P HA 0.039 nan 4.420 nan 0.000 0.262 130 P C -0.350 177.000 177.300 0.083 0.000 1.199 130 P CA 0.403 63.580 63.100 0.128 0.000 0.763 130 P CB 1.395 33.155 31.700 0.101 0.000 0.790 131 V N 0.797 120.743 119.914 0.052 0.000 3.046 131 V HA 0.633 4.751 4.120 -0.003 0.000 0.316 131 V C 0.028 176.111 176.094 -0.018 0.000 1.104 131 V CA -1.075 61.224 62.300 -0.000 0.000 1.006 131 V CB 1.922 33.742 31.823 -0.004 0.000 1.058 131 V HN 0.479 nan 8.190 nan 0.000 0.440 132 D N 0.903 121.280 120.400 -0.038 0.000 2.507 132 D HA 0.210 4.848 4.640 -0.003 0.000 0.280 132 D C 1.007 177.275 176.300 -0.054 0.000 1.219 132 D CA 0.132 54.112 54.000 -0.034 0.000 1.085 132 D CB 0.193 40.984 40.800 -0.014 0.000 1.134 132 D HN 0.717 nan 8.370 nan 0.000 0.583 133 E N -0.680 119.452 120.200 -0.114 0.000 2.427 133 E HA -0.181 4.167 4.350 -0.003 0.000 0.196 133 E C 0.661 177.098 176.600 -0.272 0.000 1.028 133 E CA 0.902 57.181 56.400 -0.202 0.000 0.864 133 E CB -0.623 28.918 29.700 -0.266 0.000 0.813 133 E HN 0.604 nan 8.360 nan 0.000 0.514 134 H N -0.036 118.998 119.070 -0.059 0.000 2.551 134 H HA 0.296 4.850 4.556 -0.003 0.000 0.271 134 H C 1.076 176.361 175.328 -0.070 0.000 0.984 134 H CA 0.468 56.478 56.048 -0.063 0.000 1.164 134 H CB 0.953 30.671 29.762 -0.073 0.000 1.437 134 H HN 0.388 nan 8.280 nan 0.000 0.550 135 G N 0.828 109.634 108.800 0.011 0.000 2.143 135 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.249 135 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.249 135 G C 0.272 175.145 174.900 -0.045 0.000 0.981 135 G CA 0.030 45.117 45.100 -0.022 0.000 0.665 135 G HN 0.377 nan 8.290 nan 0.000 0.528 136 K N 0.641 121.013 120.400 -0.046 0.000 2.183 136 K HA 0.587 4.905 4.320 -0.003 0.000 0.274 136 K C 1.059 177.564 176.600 -0.158 0.000 1.009 136 K CA -0.861 55.355 56.287 -0.117 0.000 0.888 136 K CB 0.498 32.911 32.500 -0.145 0.000 1.078 136 K HN 0.218 nan 8.250 nan 0.000 0.459 137 L N 4.285 125.397 121.223 -0.185 0.000 2.543 137 L HA -0.026 4.312 4.340 -0.003 0.000 0.285 137 L C 0.316 176.994 176.870 -0.318 0.000 1.236 137 L CA 0.082 54.826 54.840 -0.161 0.000 0.871 137 L CB 0.043 42.026 42.059 -0.127 0.000 1.121 137 L HN 0.516 nan 8.230 nan 0.000 0.501 138 I N 3.591 124.067 120.570 -0.158 0.000 2.294 138 I HA 0.127 4.295 4.170 -0.003 0.000 0.295 138 I C 0.021 176.133 176.117 -0.007 0.000 1.098 138 I CA 0.019 61.217 61.300 -0.171 0.000 1.277 138 I CB -0.279 37.685 38.000 -0.059 0.000 1.434 138 I HN 0.174 nan 8.210 nan 0.000 0.498 139 F N 3.835 123.786 119.950 0.003 0.000 2.545 139 F HA 0.222 4.748 4.527 -0.002 0.000 0.348 139 F C 0.792 176.602 175.800 0.017 0.000 1.163 139 F CA -0.429 57.587 58.000 0.027 0.000 1.331 139 F CB 0.017 38.946 39.000 -0.119 0.000 1.138 139 F HN 0.402 nan 8.300 nan 0.000 0.602 140 D N -0.066 120.492 120.400 0.264 0.000 2.493 140 D HA 0.448 5.086 4.640 -0.003 0.000 0.239 140 D C -1.084 175.278 176.300 0.103 0.000 1.049 140 D CA -0.824 53.269 54.000 0.155 0.000 1.008 140 D CB 1.349 42.238 40.800 0.148 0.000 1.398 140 D HN 0.412 nan 8.370 nan 0.000 0.513 141 R N 0.688 121.227 120.500 0.065 0.000 2.295 141 R HA 0.653 4.991 4.340 -0.003 0.000 0.324 141 R C -0.869 175.421 176.300 -0.017 0.000 0.968 141 R CA -0.794 55.321 56.100 0.026 0.000 0.837 141 R CB 1.759 32.077 30.300 0.030 0.000 1.133 141 R HN 0.090 nan 8.270 nan 0.000 0.450 142 V N 1.667 121.545 119.914 -0.059 0.000 2.823 142 V HA 0.129 4.247 4.120 -0.003 0.000 0.312 142 V C -0.606 175.469 176.094 -0.032 0.000 1.072 142 V CA -0.914 61.315 62.300 -0.119 0.000 0.937 142 V CB 2.366 34.004 31.823 -0.308 0.000 1.013 142 V HN 0.654 nan 8.190 nan 0.000 0.430 143 D N 2.630 123.033 120.400 0.005 0.000 2.348 143 D HA 0.150 4.788 4.640 -0.003 0.000 0.259 143 D C 1.053 177.379 176.300 0.044 0.000 1.296 143 D CA 0.302 54.320 54.000 0.030 0.000 0.931 143 D CB 0.761 41.593 40.800 0.053 0.000 1.067 143 D HN 0.455 nan 8.370 nan 0.000 0.503 144 L N 2.687 123.934 121.223 0.039 0.000 2.127 144 L HA -0.234 4.104 4.340 -0.003 0.000 0.211 144 L C 2.360 179.334 176.870 0.172 0.000 1.089 144 L CA 0.767 55.661 54.840 0.090 0.000 0.757 144 L CB -0.173 41.912 42.059 0.044 0.000 0.899 144 L HN 0.543 nan 8.230 nan 0.000 0.434 145 C N -0.826 118.555 119.300 0.136 0.000 2.450 145 C HA -0.041 4.417 4.460 -0.003 0.000 0.279 145 C C 3.062 178.165 174.990 0.188 0.000 1.335 145 C CA 0.551 59.674 59.018 0.175 0.000 1.749 145 C CB -0.953 26.852 27.740 0.108 0.000 1.963 145 C HN 0.611 nan 8.230 nan 0.000 0.501 146 A N 0.558 123.457 122.820 0.132 0.000 1.897 146 A HA -0.123 4.196 4.320 -0.003 0.000 0.215 146 A C 2.179 179.839 177.584 0.125 0.000 1.181 146 A CA 2.292 54.398 52.037 0.116 0.000 0.620 146 A CB -1.056 18.001 19.000 0.095 0.000 0.821 146 A HN 0.537 nan 8.150 nan 0.000 0.443 147 T N -1.094 113.542 114.554 0.137 0.000 2.665 147 T HA -0.235 4.113 4.350 -0.003 0.000 0.268 147 T C 1.634 176.436 174.700 0.170 0.000 1.035 147 T CA 1.300 63.484 62.100 0.140 0.000 1.151 147 T CB -0.442 68.514 68.868 0.148 0.000 0.862 147 T HN 0.675 nan 8.240 nan 0.000 0.438 148 W N 2.037 123.379 121.300 0.071 0.000 2.318 148 W HA -0.188 4.471 4.660 -0.001 0.000 0.313 148 W C 1.988 178.552 176.519 0.075 0.000 1.221 148 W CA 1.618 59.004 57.345 0.068 0.000 1.266 148 W CB -0.204 29.294 29.460 0.064 0.000 1.150 148 W HN 0.447 nan 8.180 nan 0.000 0.496 149 E N 0.035 120.270 120.200 0.057 0.000 2.160 149 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 149 E C 2.288 178.841 176.600 -0.079 0.000 0.991 149 E CA 1.312 57.696 56.400 -0.028 0.000 0.810 149 E CB -0.382 29.348 29.700 0.051 0.000 0.742 149 E HN 0.244 nan 8.360 nan 0.000 0.466 150 A N 0.983 123.774 122.820 -0.048 0.000 1.929 150 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 150 A C 2.104 179.635 177.584 -0.088 0.000 1.176 150 A CA 0.862 52.879 52.037 -0.033 0.000 0.628 150 A CB -0.201 18.814 19.000 0.025 0.000 0.816 150 A HN 0.085 nan 8.150 nan 0.000 0.444 151 M N 0.089 119.576 119.600 -0.189 0.000 2.088 151 M HA -0.226 4.252 4.480 -0.003 0.000 0.256 151 M C 1.864 177.964 176.300 -0.334 0.000 1.071 151 M CA 1.862 56.973 55.300 -0.315 0.000 1.097 151 M CB -1.682 30.498 32.600 -0.699 0.000 1.315 151 M HN 0.538 nan 8.290 nan 0.000 0.406 152 E N -0.001 119.962 120.200 -0.394 0.000 2.110 152 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 152 E C 2.106 178.702 176.600 -0.006 0.000 0.988 152 E CA 1.005 57.333 56.400 -0.120 0.000 0.804 152 E CB -0.122 29.543 29.700 -0.058 0.000 0.745 152 E HN 0.526 nan 8.360 nan 0.000 0.458 153 K N 0.259 120.631 120.400 -0.046 0.000 2.057 153 K HA -0.127 4.191 4.320 -0.003 0.000 0.207 153 K C 2.302 178.883 176.600 -0.032 0.000 1.049 153 K CA 1.229 57.505 56.287 -0.018 0.000 0.931 153 K CB -0.225 32.264 32.500 -0.018 0.000 0.714 153 K HN 0.201 nan 8.250 nan 0.000 0.440 154 C N 1.192 120.458 119.300 -0.058 0.000 2.413 154 C HA -0.102 4.356 4.460 -0.003 0.000 0.277 154 C C 2.625 177.563 174.990 -0.087 0.000 1.265 154 C CA 0.691 59.665 59.018 -0.073 0.000 1.752 154 C CB -0.544 27.149 27.740 -0.078 0.000 1.998 154 C HN 0.496 nan 8.230 nan 0.000 0.489 155 K N 0.745 121.081 120.400 -0.108 0.000 2.057 155 K HA -0.135 4.183 4.320 -0.003 0.000 0.206 155 K C 1.271 177.811 176.600 -0.101 0.000 1.050 155 K CA 1.615 57.807 56.287 -0.158 0.000 0.935 155 K CB -0.176 32.128 32.500 -0.325 0.000 0.715 155 K HN 0.378 nan 8.250 nan 0.000 0.439 156 D N 0.168 120.558 120.400 -0.016 0.000 2.347 156 D HA -0.029 4.609 4.640 -0.003 0.000 0.215 156 D C 1.333 177.627 176.300 -0.009 0.000 0.976 156 D CA 0.680 54.692 54.000 0.021 0.000 0.884 156 D CB 0.319 41.168 40.800 0.081 0.000 0.915 156 D HN 0.345 nan 8.370 nan 0.000 0.526 157 A N -0.014 122.790 122.820 -0.026 0.000 2.169 157 A HA 0.351 4.669 4.320 -0.003 0.000 0.212 157 A C 1.878 179.438 177.584 -0.039 0.000 1.153 157 A CA 1.119 53.139 52.037 -0.030 0.000 0.756 157 A CB -0.125 18.855 19.000 -0.032 0.000 0.813 157 A HN 0.234 nan 8.150 nan 0.000 0.471 158 G N -1.205 107.560 108.800 -0.057 0.000 2.159 158 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.256 158 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.256 158 G C 0.781 175.657 174.900 -0.041 0.000 0.977 158 G CA 0.492 45.551 45.100 -0.068 0.000 0.652 158 G HN 0.414 nan 8.290 nan 0.000 0.531 159 L N -0.417 120.779 121.223 -0.044 0.000 2.240 159 L HA 0.248 4.586 4.340 -0.003 0.000 0.211 159 L C 1.472 178.332 176.870 -0.016 0.000 1.106 159 L CA 1.629 56.448 54.840 -0.034 0.000 0.793 159 L CB 0.220 42.225 42.059 -0.090 0.000 0.927 159 L HN 0.390 nan 8.230 nan 0.000 0.446 160 T N -1.815 112.712 114.554 -0.045 0.000 2.933 160 T HA 0.246 4.594 4.350 -0.003 0.000 0.305 160 T C 0.469 175.134 174.700 -0.059 0.000 1.092 160 T CA -0.717 61.373 62.100 -0.016 0.000 1.008 160 T CB 1.673 70.520 68.868 -0.035 0.000 1.102 160 T HN -0.183 nan 8.240 nan 0.000 0.469 161 K N 1.730 122.099 120.400 -0.050 0.000 2.137 161 K HA 0.291 4.609 4.320 -0.003 0.000 0.202 161 K C 0.515 177.045 176.600 -0.118 0.000 1.052 161 K CA 0.572 56.788 56.287 -0.118 0.000 0.961 161 K CB 0.064 32.492 32.500 -0.120 0.000 0.741 161 K HN 0.554 nan 8.250 nan 0.000 0.452 162 S N 0.160 115.821 115.700 -0.066 0.000 2.632 162 S HA 0.654 5.122 4.470 -0.003 0.000 0.289 162 S C -0.316 174.286 174.600 0.005 0.000 1.115 162 S CA -0.940 57.235 58.200 -0.042 0.000 0.889 162 S CB 2.152 65.379 63.200 0.046 0.000 1.116 162 S HN 0.237 nan 8.310 nan 0.000 0.486 163 I N -1.383 119.203 120.570 0.026 0.000 2.647 163 I HA 1.009 5.177 4.170 -0.003 0.000 0.295 163 I C -0.058 176.234 176.117 0.292 0.000 1.078 163 I CA -0.742 60.607 61.300 0.082 0.000 1.048 163 I CB 1.893 39.800 38.000 -0.156 0.000 1.239 163 I HN 0.764 nan 8.210 nan 0.000 0.421 164 G N 3.385 112.361 108.800 0.294 0.000 2.749 164 G HA2 0.731 4.689 3.960 -0.003 0.000 0.300 164 G HA3 0.731 4.689 3.960 -0.003 0.000 0.300 164 G C -1.156 173.798 174.900 0.089 0.000 1.352 164 G CA -0.351 44.883 45.100 0.223 0.000 0.789 164 G HN 1.067 nan 8.290 nan 0.000 0.509 165 V N -2.820 116.988 119.914 -0.177 0.000 3.074 165 V HA 0.936 5.054 4.120 -0.003 0.000 0.314 165 V C -0.314 175.639 176.094 -0.235 0.000 1.117 165 V CA -0.757 61.293 62.300 -0.417 0.000 1.014 165 V CB 1.497 32.511 31.823 -1.348 0.000 1.057 165 V HN 1.132 nan 8.190 nan 0.000 0.438 166 S N 1.616 117.240 115.700 -0.126 0.000 2.536 166 S HA 0.566 5.034 4.470 -0.003 0.000 0.287 166 S C -0.063 174.655 174.600 0.195 0.000 1.101 166 S CA -0.235 57.966 58.200 0.001 0.000 0.950 166 S CB 0.749 63.869 63.200 -0.134 0.000 1.056 166 S HN 1.205 nan 8.310 nan 0.000 0.481 167 N N 1.389 120.237 118.700 0.246 0.000 2.754 167 N HA -0.145 4.593 4.740 -0.003 0.000 0.248 167 N C -1.259 174.431 175.510 0.301 0.000 1.093 167 N CA 0.758 54.000 53.050 0.319 0.000 0.699 167 N CB -1.469 37.162 38.487 0.240 0.000 1.016 167 N HN 0.433 nan 8.380 nan 0.000 0.552 168 F N 1.409 121.365 119.950 0.010 0.000 2.379 168 F HA 0.313 4.838 4.527 -0.004 0.000 0.332 168 F C 1.427 177.222 175.800 -0.009 0.000 1.096 168 F CA -1.109 56.863 58.000 -0.046 0.000 1.105 168 F CB 0.740 39.705 39.000 -0.059 0.000 1.189 168 F HN 0.097 nan 8.300 nan 0.000 0.515 169 N N 1.378 120.094 118.700 0.026 0.000 2.447 169 N HA 0.071 4.809 4.740 -0.003 0.000 0.271 169 N C 0.839 176.329 175.510 -0.033 0.000 1.226 169 N CA -0.545 52.509 53.050 0.008 0.000 0.980 169 N CB -0.136 38.301 38.487 -0.083 0.000 1.206 169 N HN 0.591 nan 8.380 nan 0.000 0.558 170 Y N 0.382 120.524 120.300 -0.264 0.000 2.069 170 Y HA -0.257 4.292 4.550 -0.001 0.000 0.278 170 Y C 2.132 177.777 175.900 -0.425 0.000 1.175 170 Y CA 2.050 59.828 58.100 -0.537 0.000 1.134 170 Y CB -0.353 37.541 38.460 -0.944 0.000 0.965 170 Y HN 0.584 nan 8.280 nan 0.000 0.498 171 R N -0.095 119.928 120.500 -0.795 0.000 2.083 171 R HA -0.206 4.132 4.340 -0.003 0.000 0.237 171 R C 2.473 178.526 176.300 -0.412 0.000 1.137 171 R CA 2.111 57.774 56.100 -0.729 0.000 0.951 171 R CB -0.339 29.688 30.300 -0.455 0.000 0.851 171 R HN 0.556 nan 8.270 nan 0.000 0.434 172 Q N 0.144 119.778 119.800 -0.277 0.000 2.124 172 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 172 Q C 2.167 178.202 176.000 0.058 0.000 0.977 172 Q CA 1.282 56.992 55.803 -0.156 0.000 0.850 172 Q CB -0.092 28.454 28.738 -0.318 0.000 0.901 172 Q HN 0.351 nan 8.270 nan 0.000 0.429 173 L N 0.553 121.823 121.223 0.078 0.000 2.046 173 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 173 L C 2.433 179.320 176.870 0.028 0.000 1.077 173 L CA 0.915 55.821 54.840 0.110 0.000 0.747 173 L CB -0.430 41.801 42.059 0.287 0.000 0.896 173 L HN 0.220 nan 8.230 nan 0.000 0.432 174 E N -0.025 120.127 120.200 -0.080 0.000 2.023 174 E HA -0.263 4.085 4.350 -0.003 0.000 0.196 174 E C 2.223 178.775 176.600 -0.080 0.000 1.003 174 E CA 1.467 57.817 56.400 -0.084 0.000 0.809 174 E CB -0.344 29.180 29.700 -0.293 0.000 0.755 174 E HN 0.436 nan 8.360 nan 0.000 0.449 175 M N 0.225 119.757 119.600 -0.114 0.000 2.513 175 M HA -0.303 4.175 4.480 -0.003 0.000 0.256 175 M C 2.278 178.543 176.300 -0.058 0.000 1.061 175 M CA 1.815 57.070 55.300 -0.075 0.000 1.065 175 M CB -0.539 32.020 32.600 -0.068 0.000 1.279 175 M HN 0.126 nan 8.290 nan 0.000 0.453 176 I N 0.011 120.529 120.570 -0.087 0.000 2.142 176 I HA -0.263 3.906 4.170 -0.003 0.000 0.240 176 I C 2.369 178.394 176.117 -0.154 0.000 1.078 176 I CA 1.730 62.918 61.300 -0.187 0.000 1.343 176 I CB -1.186 36.548 38.000 -0.444 0.000 1.046 176 I HN 0.410 nan 8.210 nan 0.000 0.405 177 L N 0.624 121.778 121.223 -0.114 0.000 2.191 177 L HA -0.166 4.172 4.340 -0.003 0.000 0.212 177 L C 1.622 178.480 176.870 -0.020 0.000 1.103 177 L CA 0.988 55.792 54.840 -0.059 0.000 0.769 177 L CB -0.550 41.501 42.059 -0.013 0.000 0.908 177 L HN 0.312 nan 8.230 nan 0.000 0.438 178 N N -0.229 118.461 118.700 -0.018 0.000 2.280 178 N HA -0.004 4.734 4.740 -0.003 0.000 0.192 178 N C 0.429 175.939 175.510 -0.000 0.000 1.109 178 N CA 0.229 53.276 53.050 -0.005 0.000 0.855 178 N CB 0.220 38.702 38.487 -0.009 0.000 0.974 178 N HN 0.249 nan 8.380 nan 0.000 0.482 179 K N 2.936 123.338 120.400 0.002 0.000 2.416 179 K HA 0.099 4.418 4.320 -0.003 0.000 0.283 179 K C -2.272 174.346 176.600 0.030 0.000 1.037 179 K CA -1.223 55.078 56.287 0.024 0.000 0.995 179 K CB 0.644 33.174 32.500 0.051 0.000 0.938 179 K HN -0.042 nan 8.250 nan 0.000 0.475 180 P HA 0.015 nan 4.420 nan 0.000 0.269 180 P C 0.332 177.649 177.300 0.028 0.000 1.209 180 P CA 0.366 63.479 63.100 0.022 0.000 0.776 180 P CB 0.602 32.313 31.700 0.018 0.000 0.876 181 G N 0.944 109.754 108.800 0.017 0.000 2.166 181 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.260 181 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.260 181 G C 0.043 174.953 174.900 0.017 0.000 0.986 181 G CA 0.101 45.207 45.100 0.010 0.000 0.683 181 G HN 0.637 nan 8.290 nan 0.000 0.527 182 L N 0.023 121.269 121.223 0.039 0.000 2.615 182 L HA 0.371 4.709 4.340 -0.003 0.000 0.284 182 L C 1.465 178.335 176.870 -0.001 0.000 1.237 182 L CA 1.875 56.760 54.840 0.074 0.000 0.905 182 L CB 0.584 42.692 42.059 0.081 0.000 1.149 182 L HN 0.279 nan 8.230 nan 0.000 0.499 183 K N 3.189 123.559 120.400 -0.049 0.000 2.287 183 K HA 0.134 4.452 4.320 -0.003 0.000 0.199 183 K C -0.752 175.561 176.600 -0.479 0.000 1.061 183 K CA 0.245 56.327 56.287 -0.342 0.000 0.976 183 K CB 0.331 32.521 32.500 -0.516 0.000 0.898 183 K HN 0.588 nan 8.250 nan 0.000 0.492 184 Y N 1.291 121.712 120.300 0.201 0.000 2.386 184 Y HA 0.335 4.882 4.550 -0.004 0.000 0.334 184 Y C -0.779 175.335 175.900 0.358 0.000 1.002 184 Y CA -1.342 56.891 58.100 0.220 0.000 1.068 184 Y CB 1.524 40.086 38.460 0.170 0.000 1.203 184 Y HN -0.250 nan 8.280 nan 0.000 0.443 185 K N 3.869 124.469 120.400 0.334 0.000 2.319 185 K HA 0.249 4.567 4.320 -0.003 0.000 0.265 185 K C -2.582 174.158 176.600 0.234 0.000 1.000 185 K CA -1.625 54.764 56.287 0.169 0.000 0.943 185 K CB 0.151 32.684 32.500 0.055 0.000 0.950 185 K HN 0.282 nan 8.250 nan 0.000 0.485 186 P HA -0.091 nan 4.420 nan 0.000 0.265 186 P C 0.782 178.108 177.300 0.043 0.000 1.193 186 P CA -0.044 63.043 63.100 -0.022 0.000 0.765 186 P CB 0.454 31.891 31.700 -0.438 0.000 0.823 187 V N 0.926 120.905 119.914 0.109 0.000 3.129 187 V HA 0.009 4.127 4.120 -0.003 0.000 0.259 187 V C 0.795 176.900 176.094 0.018 0.000 1.116 187 V CA 0.913 63.247 62.300 0.056 0.000 1.127 187 V CB -1.212 30.654 31.823 0.072 0.000 0.742 187 V HN 0.718 nan 8.190 nan 0.000 0.474 188 C N -0.815 118.491 119.300 0.010 0.000 3.288 188 C HA 0.792 5.250 4.460 -0.003 0.000 0.318 188 C C -0.987 173.977 174.990 -0.043 0.000 1.356 188 C CA -0.717 58.298 59.018 -0.005 0.000 1.359 188 C CB 1.149 28.906 27.740 0.028 0.000 1.688 188 C HN 0.406 nan 8.230 nan 0.000 0.467 189 N N 1.248 119.936 118.700 -0.019 0.000 2.504 189 N HA 0.294 5.032 4.740 -0.003 0.000 0.280 189 N C -1.187 174.345 175.510 0.036 0.000 1.052 189 N CA 0.064 53.103 53.050 -0.019 0.000 0.887 189 N CB 1.639 40.140 38.487 0.024 0.000 1.323 189 N HN 0.943 nan 8.380 nan 0.000 0.509 190 Q N 3.392 123.221 119.800 0.047 0.000 2.314 190 Q HA 0.494 4.832 4.340 -0.003 0.000 0.257 190 Q C -0.799 175.325 176.000 0.206 0.000 0.975 190 Q CA -0.493 55.378 55.803 0.113 0.000 0.933 190 Q CB 0.536 29.332 28.738 0.097 0.000 1.195 190 Q HN 0.486 nan 8.270 nan 0.000 0.426 191 V N 0.399 120.388 119.914 0.125 0.000 3.130 191 V HA 0.508 4.627 4.120 -0.003 0.000 0.310 191 V C -0.579 175.225 176.094 -0.484 0.000 1.158 191 V CA -1.270 61.033 62.300 0.006 0.000 1.029 191 V CB 1.721 33.572 31.823 0.046 0.000 1.057 191 V HN 0.838 nan 8.190 nan 0.000 0.436 192 E N 0.314 120.036 120.200 -0.796 0.000 2.384 192 E HA 0.408 4.756 4.350 -0.003 0.000 0.266 192 E C -1.132 175.179 176.600 -0.481 0.000 1.012 192 E CA -0.078 55.757 56.400 -0.941 0.000 0.901 192 E CB 0.999 30.377 29.700 -0.537 0.000 0.967 192 E HN 0.948 nan 8.360 nan 0.000 0.435 193 C N 6.714 125.792 119.300 -0.368 0.000 2.832 193 C HA 0.481 4.939 4.460 -0.003 0.000 0.383 193 C C -1.459 173.435 174.990 -0.160 0.000 1.046 193 C CA -0.356 58.479 59.018 -0.306 0.000 1.242 193 C CB 0.421 28.057 27.740 -0.173 0.000 1.693 193 C HN 0.949 nan 8.230 nan 0.000 0.497 194 H N 2.447 121.545 119.070 0.047 0.000 2.948 194 H HA 0.374 4.928 4.556 -0.002 0.000 0.315 194 H C -2.806 172.574 175.328 0.086 0.000 1.360 194 H CA -1.274 54.816 56.048 0.068 0.000 1.125 194 H CB 0.661 30.450 29.762 0.046 0.000 1.844 194 H HN 0.095 nan 8.280 nan 0.000 0.529 195 P HA -0.143 nan 4.420 nan 0.000 0.218 195 P C 0.780 178.220 177.300 0.234 0.000 1.146 195 P CA 1.395 64.504 63.100 0.015 0.000 0.813 195 P CB -0.057 31.510 31.700 -0.222 0.000 0.778 196 Y N -1.797 118.695 120.300 0.319 0.000 2.544 196 Y HA 0.264 4.811 4.550 -0.004 0.000 0.286 196 Y C 1.165 177.155 175.900 0.150 0.000 1.141 196 Y CA -0.130 58.103 58.100 0.221 0.000 1.299 196 Y CB -0.354 38.194 38.460 0.147 0.000 1.030 196 Y HN -0.102 nan 8.280 nan 0.000 0.543 197 L N 1.188 122.514 121.223 0.172 0.000 2.440 197 L HA 0.275 4.613 4.340 -0.003 0.000 0.261 197 L C 0.510 177.260 176.870 -0.199 0.000 1.382 197 L CA -0.029 54.730 54.840 -0.135 0.000 0.871 197 L CB 0.037 41.913 42.059 -0.306 0.000 1.052 197 L HN 0.172 nan 8.230 nan 0.000 0.509 198 N N 0.563 119.240 118.700 -0.039 0.000 2.461 198 N HA -0.056 4.682 4.740 -0.003 0.000 0.188 198 N C -0.413 175.072 175.510 -0.041 0.000 1.134 198 N CA -0.145 52.914 53.050 0.016 0.000 0.878 198 N CB 0.135 38.718 38.487 0.160 0.000 0.972 198 N HN 0.621 nan 8.380 nan 0.000 0.456 199 Q N -0.572 119.182 119.800 -0.076 0.000 2.457 199 Q HA -0.233 4.105 4.340 -0.003 0.000 0.283 199 Q C 0.715 176.666 176.000 -0.082 0.000 1.234 199 Q CA 0.740 56.498 55.803 -0.074 0.000 0.877 199 Q CB -1.647 27.047 28.738 -0.074 0.000 1.250 199 Q HN 0.575 nan 8.270 nan 0.000 0.481 200 M N 0.380 119.925 119.600 -0.091 0.000 2.106 200 M HA -0.189 4.289 4.480 -0.003 0.000 0.259 200 M C 1.796 177.994 176.300 -0.170 0.000 1.068 200 M CA 2.251 57.486 55.300 -0.108 0.000 1.100 200 M CB 0.047 32.594 32.600 -0.089 0.000 1.351 200 M HN 0.256 nan 8.290 nan 0.000 0.404 201 K N -0.913 119.308 120.400 -0.297 0.000 2.031 201 K HA -0.092 4.226 4.320 -0.003 0.000 0.205 201 K C 1.861 178.216 176.600 -0.409 0.000 1.049 201 K CA 1.317 57.260 56.287 -0.574 0.000 0.939 201 K CB -0.464 31.314 32.500 -1.204 0.000 0.717 201 K HN 0.261 nan 8.250 nan 0.000 0.438 202 L N 1.330 122.458 121.223 -0.158 0.000 2.093 202 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 202 L C 2.015 178.983 176.870 0.163 0.000 1.085 202 L CA 1.109 56.075 54.840 0.209 0.000 0.755 202 L CB -0.376 41.836 42.059 0.256 0.000 0.904 202 L HN 0.083 nan 8.230 nan 0.000 0.435 203 L N -0.470 120.771 121.223 0.029 0.000 2.012 203 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 203 L C 2.001 178.863 176.870 -0.013 0.000 1.073 203 L CA 1.978 56.815 54.840 -0.005 0.000 0.748 203 L CB -1.000 41.025 42.059 -0.057 0.000 0.891 203 L HN 0.296 nan 8.230 nan 0.000 0.431 204 D N -1.154 119.229 120.400 -0.029 0.000 2.144 204 D HA -0.207 4.431 4.640 -0.003 0.000 0.200 204 D C 2.001 178.301 176.300 -0.000 0.000 0.978 204 D CA 1.389 55.367 54.000 -0.037 0.000 0.833 204 D CB -0.266 40.494 40.800 -0.066 0.000 0.961 204 D HN 0.428 nan 8.370 nan 0.000 0.470 205 F N 1.258 121.180 119.950 -0.046 0.000 2.102 205 F HA -0.214 4.310 4.527 -0.005 0.000 0.298 205 F C 2.230 178.054 175.800 0.039 0.000 1.105 205 F CA 1.120 59.133 58.000 0.021 0.000 1.239 205 F CB -0.407 38.664 39.000 0.119 0.000 0.991 205 F HN -0.030 nan 8.300 nan 0.000 0.474 206 C N 1.032 120.263 119.300 -0.116 0.000 2.429 206 C HA -0.146 4.313 4.460 -0.003 0.000 0.277 206 C C 2.703 177.569 174.990 -0.208 0.000 1.262 206 C CA 1.211 60.120 59.018 -0.182 0.000 1.733 206 C CB -1.139 26.602 27.740 0.001 0.000 2.010 206 C HN 0.459 nan 8.230 nan 0.000 0.483 207 K N 1.523 121.840 120.400 -0.138 0.000 2.044 207 K HA -0.183 4.135 4.320 -0.003 0.000 0.210 207 K C 2.222 178.733 176.600 -0.150 0.000 1.049 207 K CA 2.047 58.262 56.287 -0.120 0.000 0.927 207 K CB -0.332 32.116 32.500 -0.087 0.000 0.713 207 K HN 0.660 nan 8.250 nan 0.000 0.443 208 S N 0.714 116.298 115.700 -0.193 0.000 2.442 208 S HA -0.071 4.398 4.470 -0.003 0.000 0.236 208 S C 1.373 175.847 174.600 -0.210 0.000 1.007 208 S CA 0.960 59.052 58.200 -0.179 0.000 0.965 208 S CB 0.042 63.146 63.200 -0.161 0.000 0.773 208 S HN 0.096 nan 8.310 nan 0.000 0.504 209 K N 1.181 121.393 120.400 -0.313 0.000 2.399 209 K HA 0.164 4.482 4.320 -0.003 0.000 0.204 209 K C -0.429 176.072 176.600 -0.165 0.000 1.023 209 K CA 0.212 56.342 56.287 -0.261 0.000 1.127 209 K CB -0.177 32.081 32.500 -0.403 0.000 0.856 209 K HN 0.384 nan 8.250 nan 0.000 0.514 210 D N 1.095 121.412 120.400 -0.137 0.000 2.723 210 D HA -0.214 4.424 4.640 -0.003 0.000 0.236 210 D C -0.298 175.953 176.300 -0.082 0.000 1.138 210 D CA 0.743 54.688 54.000 -0.092 0.000 0.676 210 D CB -1.606 39.155 40.800 -0.065 0.000 1.069 210 D HN 0.328 nan 8.370 nan 0.000 0.430 211 I N 0.624 121.132 120.570 -0.102 0.000 2.339 211 I HA 0.164 4.332 4.170 -0.003 0.000 0.290 211 I C 0.775 176.859 176.117 -0.055 0.000 0.994 211 I CA -0.941 60.314 61.300 -0.075 0.000 1.191 211 I CB 1.864 39.812 38.000 -0.087 0.000 1.343 211 I HN -0.280 nan 8.210 nan 0.000 0.458 212 V N 7.270 127.163 119.914 -0.035 0.000 2.572 212 V HA 0.079 4.197 4.120 -0.003 0.000 0.291 212 V C 0.199 176.286 176.094 -0.011 0.000 1.039 212 V CA -0.261 62.023 62.300 -0.026 0.000 1.055 212 V CB 1.329 33.139 31.823 -0.022 0.000 0.969 212 V HN 0.478 nan 8.190 nan 0.000 0.482 213 L N 6.539 127.755 121.223 -0.012 0.000 2.290 213 L HA 0.480 4.818 4.340 -0.003 0.000 0.284 213 L C -0.473 176.400 176.870 0.005 0.000 1.078 213 L CA 0.001 54.842 54.840 0.001 0.000 0.815 213 L CB 1.174 43.227 42.059 -0.010 0.000 1.162 213 L HN 0.458 nan 8.230 nan 0.000 0.435 214 V N 5.173 125.104 119.914 0.029 0.000 2.417 214 V HA 0.622 4.740 4.120 -0.003 0.000 0.291 214 V C 0.235 176.359 176.094 0.050 0.000 1.024 214 V CA -0.584 61.746 62.300 0.050 0.000 0.861 214 V CB 1.397 33.274 31.823 0.089 0.000 0.985 214 V HN 0.869 nan 8.190 nan 0.000 0.436 215 A N 5.277 128.113 122.820 0.027 0.000 2.274 215 A HA 0.812 5.130 4.320 -0.003 0.000 0.309 215 A C -0.677 176.944 177.584 0.062 0.000 1.226 215 A CA -0.423 51.606 52.037 -0.013 0.000 0.853 215 A CB 0.403 19.378 19.000 -0.041 0.000 1.146 215 A HN 0.949 nan 8.150 nan 0.000 0.518 216 Y N -0.135 120.184 120.300 0.033 0.000 2.654 216 Y HA 0.672 5.221 4.550 -0.002 0.000 0.328 216 Y C 1.072 177.033 175.900 0.101 0.000 1.174 216 Y CA -1.085 57.041 58.100 0.044 0.000 1.293 216 Y CB 0.276 38.763 38.460 0.045 0.000 1.464 216 Y HN 1.421 nan 8.280 nan 0.000 0.559 217 G N -0.183 108.792 108.800 0.291 0.000 2.233 217 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.270 217 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.270 217 G C 0.546 175.570 174.900 0.207 0.000 1.011 217 G CA 0.593 45.836 45.100 0.239 0.000 0.762 217 G HN 0.754 nan 8.290 nan 0.000 0.511 218 V N -0.391 119.593 119.914 0.116 0.000 2.594 218 V HA -0.065 4.053 4.120 -0.003 0.000 0.253 218 V C 2.368 178.496 176.094 0.057 0.000 1.069 218 V CA 2.115 64.472 62.300 0.095 0.000 1.082 218 V CB -0.161 31.694 31.823 0.053 0.000 0.680 218 V HN 0.545 nan 8.190 nan 0.000 0.469 219 L N -0.288 120.933 121.223 -0.003 0.000 2.910 219 L HA 0.458 4.796 4.340 -0.003 0.000 0.252 219 L C 1.427 178.186 176.870 -0.185 0.000 1.195 219 L CA 0.646 55.441 54.840 -0.077 0.000 1.003 219 L CB 0.244 42.266 42.059 -0.061 0.000 1.328 219 L HN 0.457 nan 8.230 nan 0.000 0.540 220 G N 0.790 109.447 108.800 -0.239 0.000 2.141 220 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.231 220 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.231 220 G C 0.340 174.845 174.900 -0.658 0.000 0.984 220 G CA 0.536 45.275 45.100 -0.602 0.000 0.660 220 G HN 0.641 nan 8.290 nan 0.000 0.525 221 T N -3.690 110.711 114.554 -0.254 0.000 0.541 221 T HA -0.223 4.125 4.350 -0.003 0.000 0.774 221 T C 0.655 175.160 174.700 -0.325 0.000 0.992 221 T CA 1.452 63.461 62.100 -0.151 0.000 4.077 221 T CB -0.898 67.984 68.868 0.023 0.000 2.303 221 T HN 1.080 nan 8.240 nan 0.000 0.398 222 Q N 1.367 120.855 119.800 -0.522 0.000 2.482 222 Q HA 0.107 4.445 4.340 -0.003 0.000 0.209 222 Q C 1.393 177.011 176.000 -0.636 0.000 0.961 222 Q CA 0.646 56.051 55.803 -0.662 0.000 0.945 222 Q CB -0.157 28.064 28.738 -0.861 0.000 1.012 222 Q HN 0.729 nan 8.270 nan 0.000 0.515 223 R N -1.764 118.441 120.500 -0.492 0.000 3.951 223 R HA -0.179 4.159 4.340 -0.003 0.000 0.352 223 R C -1.026 175.258 176.300 -0.027 0.000 1.178 223 R CA 0.358 56.356 56.100 -0.170 0.000 0.949 223 R CB -3.066 27.155 30.300 -0.132 0.000 1.452 223 R HN 0.272 nan 8.270 nan 0.000 0.540 224 Y N 0.972 121.329 120.300 0.095 0.000 3.083 224 Y HA -0.023 4.525 4.550 -0.003 0.000 0.350 224 Y C 1.821 177.861 175.900 0.234 0.000 1.266 224 Y CA 1.098 59.285 58.100 0.144 0.000 1.594 224 Y CB 0.008 38.545 38.460 0.129 0.000 1.179 224 Y HN 0.224 nan 8.280 nan 0.000 0.602 225 G N 1.378 110.361 108.800 0.305 0.000 2.444 225 G HA2 0.462 4.420 3.960 -0.003 0.000 0.268 225 G HA3 0.462 4.420 3.960 -0.003 0.000 0.268 225 G C 0.174 175.246 174.900 0.287 0.000 1.203 225 G CA -0.369 44.870 45.100 0.232 0.000 0.835 225 G HN 1.007 nan 8.290 nan 0.000 0.543 226 G N -0.089 108.789 108.800 0.130 0.000 2.741 226 G HA2 0.413 4.372 3.960 -0.003 0.000 0.336 226 G HA3 0.413 4.372 3.960 -0.003 0.000 0.336 226 G C -0.150 174.668 174.900 -0.137 0.000 1.022 226 G CA -0.478 44.646 45.100 0.041 0.000 1.193 226 G HN 0.668 nan 8.290 nan 0.000 0.455 227 W N 1.870 123.284 121.300 0.190 0.000 3.097 227 W HA 0.291 4.949 4.660 -0.003 0.000 0.245 227 W C 0.264 176.953 176.519 0.282 0.000 1.120 227 W CA -0.098 57.400 57.345 0.256 0.000 1.468 227 W CB 0.871 30.508 29.460 0.295 0.000 0.851 227 W HN 0.221 nan 8.180 nan 0.000 0.692 228 V N 2.148 122.343 119.914 0.468 0.000 2.409 228 V HA 0.126 4.244 4.120 -0.003 0.000 0.291 228 V C -0.268 175.978 176.094 0.254 0.000 1.020 228 V CA -0.977 61.549 62.300 0.378 0.000 0.848 228 V CB 1.251 33.291 31.823 0.361 0.000 0.990 228 V HN -0.139 nan 8.190 nan 0.000 0.430 229 D N 4.568 125.106 120.400 0.230 0.000 2.536 229 D HA -0.079 4.560 4.640 -0.003 0.000 0.260 229 D C 1.238 177.633 176.300 0.158 0.000 1.270 229 D CA 0.451 54.551 54.000 0.166 0.000 0.934 229 D CB 0.974 41.861 40.800 0.146 0.000 1.129 229 D HN 0.487 nan 8.370 nan 0.000 0.533 230 Q N 2.984 122.855 119.800 0.118 0.000 2.500 230 Q HA -0.075 4.264 4.340 -0.003 0.000 0.213 230 Q C 0.396 176.447 176.000 0.084 0.000 0.974 230 Q CA 0.690 56.549 55.803 0.094 0.000 0.918 230 Q CB 0.106 28.886 28.738 0.070 0.000 0.980 230 Q HN 0.553 nan 8.270 nan 0.000 0.505 231 N N 0.501 119.253 118.700 0.087 0.000 2.203 231 N HA 0.005 4.743 4.740 -0.003 0.000 0.207 231 N C 0.079 175.642 175.510 0.088 0.000 1.130 231 N CA 0.057 53.151 53.050 0.074 0.000 0.861 231 N CB 0.591 39.110 38.487 0.053 0.000 1.005 231 N HN 0.109 nan 8.380 nan 0.000 0.507 232 S N 1.664 117.443 115.700 0.131 0.000 2.584 232 S HA 0.302 4.770 4.470 -0.003 0.000 0.270 232 S C -2.309 172.407 174.600 0.194 0.000 1.346 232 S CA -0.911 57.383 58.200 0.156 0.000 1.018 232 S CB 0.593 63.936 63.200 0.237 0.000 0.899 232 S HN 0.032 nan 8.310 nan 0.000 0.542 233 P HA 0.203 nan 4.420 nan 0.000 0.271 233 P C -0.733 176.748 177.300 0.302 0.000 1.218 233 P CA -0.539 62.689 63.100 0.214 0.000 0.780 233 P CB 0.371 32.191 31.700 0.201 0.000 0.901 234 V N 4.423 124.437 119.914 0.167 0.000 2.455 234 V HA -0.045 4.073 4.120 -0.003 0.000 0.273 234 V C 1.986 178.113 176.094 0.056 0.000 1.045 234 V CA -0.088 62.249 62.300 0.062 0.000 0.976 234 V CB 0.454 32.280 31.823 0.005 0.000 0.993 234 V HN 0.536 nan 8.190 nan 0.000 0.475 235 L N 5.708 126.901 121.223 -0.051 0.000 2.042 235 L HA -0.114 4.224 4.340 -0.003 0.000 0.210 235 L C 1.749 178.498 176.870 -0.202 0.000 1.076 235 L CA 2.020 56.730 54.840 -0.217 0.000 0.749 235 L CB -0.236 41.615 42.059 -0.347 0.000 0.893 235 L HN 0.631 nan 8.230 nan 0.000 0.432 236 L N -0.571 120.569 121.223 -0.138 0.000 2.599 236 L HA -0.002 4.336 4.340 -0.003 0.000 0.230 236 L C 0.989 177.827 176.870 -0.055 0.000 1.141 236 L CA 0.065 54.844 54.840 -0.101 0.000 0.877 236 L CB -0.551 41.455 42.059 -0.087 0.000 1.009 236 L HN 0.250 nan 8.230 nan 0.000 0.447 237 D N -0.266 120.117 120.400 -0.028 0.000 2.339 237 D HA -0.030 4.608 4.640 -0.003 0.000 0.217 237 D C 0.770 177.086 176.300 0.027 0.000 1.050 237 D CA 0.233 54.235 54.000 0.004 0.000 0.856 237 D CB 0.157 40.968 40.800 0.018 0.000 0.922 237 D HN 0.171 nan 8.370 nan 0.000 0.518 238 E N 1.859 122.076 120.200 0.029 0.000 2.406 238 E HA 0.013 4.361 4.350 -0.003 0.000 0.258 238 E C -1.772 174.854 176.600 0.043 0.000 1.043 238 E CA -1.154 55.294 56.400 0.080 0.000 0.929 238 E CB 1.232 30.974 29.700 0.070 0.000 0.969 238 E HN -0.099 nan 8.360 nan 0.000 0.462 239 P HA -0.251 nan 4.420 nan 0.000 0.215 239 P C 1.367 178.682 177.300 0.025 0.000 1.157 239 P CA 1.640 64.760 63.100 0.032 0.000 0.874 239 P CB -0.066 31.654 31.700 0.034 0.000 0.790 240 V N -1.274 118.658 119.914 0.029 0.000 2.407 240 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 240 V C 1.989 178.086 176.094 0.006 0.000 1.055 240 V CA 1.719 64.031 62.300 0.020 0.000 1.049 240 V CB -1.488 30.347 31.823 0.020 0.000 0.662 240 V HN 0.013 nan 8.190 nan 0.000 0.455 241 L N 0.933 122.147 121.223 -0.015 0.000 2.127 241 L HA -0.024 4.314 4.340 -0.003 0.000 0.211 241 L C 2.823 179.690 176.870 -0.004 0.000 1.089 241 L CA 1.701 56.525 54.840 -0.028 0.000 0.757 241 L CB -1.363 40.658 42.059 -0.063 0.000 0.899 241 L HN 0.533 nan 8.230 nan 0.000 0.434 242 G N -0.977 107.824 108.800 0.001 0.000 2.394 242 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.215 242 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.215 242 G C 1.731 176.642 174.900 0.019 0.000 1.165 242 G CA 0.737 45.841 45.100 0.006 0.000 0.784 242 G HN 0.303 nan 8.290 nan 0.000 0.535 243 S N 0.194 115.908 115.700 0.024 0.000 2.353 243 S HA -0.187 4.282 4.470 -0.003 0.000 0.222 243 S C 2.267 176.902 174.600 0.059 0.000 1.035 243 S CA 1.734 59.953 58.200 0.032 0.000 1.025 243 S CB -0.340 62.878 63.200 0.031 0.000 0.902 243 S HN 0.406 nan 8.310 nan 0.000 0.440 244 M N 1.139 120.788 119.600 0.081 0.000 2.175 244 M HA -0.083 4.395 4.480 -0.003 0.000 0.264 244 M C 2.113 178.538 176.300 0.209 0.000 1.063 244 M CA 1.433 56.834 55.300 0.169 0.000 1.119 244 M CB -0.338 32.342 32.600 0.133 0.000 1.377 244 M HN 0.355 nan 8.290 nan 0.000 0.415 245 A N 0.339 123.218 122.820 0.099 0.000 1.940 245 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 245 A C 2.136 179.754 177.584 0.056 0.000 1.176 245 A CA 2.101 54.176 52.037 0.063 0.000 0.631 245 A CB -0.738 18.270 19.000 0.012 0.000 0.814 245 A HN 0.587 nan 8.150 nan 0.000 0.446 246 K N -0.207 120.220 120.400 0.044 0.000 2.025 246 K HA -0.166 4.152 4.320 -0.003 0.000 0.207 246 K C 2.216 178.822 176.600 0.010 0.000 1.049 246 K CA 1.603 57.900 56.287 0.017 0.000 0.933 246 K CB -0.224 32.281 32.500 0.008 0.000 0.714 246 K HN 0.433 nan 8.250 nan 0.000 0.438 247 K N -0.227 120.187 120.400 0.022 0.000 2.059 247 K HA -0.218 4.100 4.320 -0.003 0.000 0.212 247 K C 1.589 178.103 176.600 -0.143 0.000 1.050 247 K CA 1.936 58.186 56.287 -0.060 0.000 0.927 247 K CB -0.186 32.283 32.500 -0.051 0.000 0.714 247 K HN 0.235 nan 8.250 nan 0.000 0.447 248 Y N 0.677 120.963 120.300 -0.023 0.000 2.466 248 Y HA 0.118 4.666 4.550 -0.003 0.000 0.272 248 Y C 0.067 175.893 175.900 -0.124 0.000 1.169 248 Y CA -0.056 58.017 58.100 -0.045 0.000 1.285 248 Y CB 0.305 38.757 38.460 -0.014 0.000 1.078 248 Y HN 0.173 nan 8.280 nan 0.000 0.523 249 N N 1.436 120.137 118.700 0.002 0.000 2.727 249 N HA -0.192 4.546 4.740 -0.003 0.000 0.251 249 N C -0.391 175.046 175.510 -0.121 0.000 1.040 249 N CA 0.652 53.671 53.050 -0.052 0.000 0.712 249 N CB -0.640 37.815 38.487 -0.054 0.000 0.912 249 N HN 0.359 nan 8.380 nan 0.000 0.545 250 R N -0.866 119.558 120.500 -0.127 0.000 3.315 250 R HA 0.585 4.924 4.340 -0.003 0.000 0.239 250 R C 0.776 177.022 176.300 -0.089 0.000 1.532 250 R CA -0.154 55.835 56.100 -0.185 0.000 1.033 250 R CB -0.247 29.822 30.300 -0.385 0.000 1.586 250 R HN 0.273 nan 8.270 nan 0.000 0.512 251 T N -2.097 112.411 114.554 -0.076 0.000 2.949 251 T HA 0.372 4.720 4.350 -0.003 0.000 0.287 251 T C -2.110 172.577 174.700 -0.021 0.000 1.034 251 T CA -1.874 60.204 62.100 -0.036 0.000 1.018 251 T CB 2.170 71.022 68.868 -0.028 0.000 1.135 251 T HN 0.025 nan 8.240 nan 0.000 0.532 252 P HA -0.104 nan 4.420 nan 0.000 0.216 252 P C 1.645 178.933 177.300 -0.020 0.000 1.153 252 P CA 1.862 64.948 63.100 -0.023 0.000 0.858 252 P CB -0.314 31.366 31.700 -0.033 0.000 0.789 253 A N -0.781 122.030 122.820 -0.014 0.000 1.858 253 A HA -0.179 4.140 4.320 -0.003 0.000 0.216 253 A C 2.234 179.833 177.584 0.026 0.000 1.190 253 A CA 1.531 53.566 52.037 -0.003 0.000 0.617 253 A CB -1.658 17.343 19.000 0.002 0.000 0.827 253 A HN 0.113 nan 8.150 nan 0.000 0.443 254 L N -0.209 121.040 121.223 0.043 0.000 2.131 254 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 254 L C 2.342 179.326 176.870 0.191 0.000 1.092 254 L CA 0.659 55.570 54.840 0.119 0.000 0.759 254 L CB -0.387 41.727 42.059 0.093 0.000 0.903 254 L HN 0.358 nan 8.230 nan 0.000 0.435 255 I N -0.123 120.515 120.570 0.114 0.000 2.286 255 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 255 I C 2.835 178.982 176.117 0.050 0.000 1.104 255 I CA 1.445 62.797 61.300 0.086 0.000 1.397 255 I CB -1.449 36.560 38.000 0.016 0.000 1.072 255 I HN 0.174 nan 8.210 nan 0.000 0.417 256 A N 1.195 124.030 122.820 0.025 0.000 1.908 256 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 256 A C 2.412 180.046 177.584 0.083 0.000 1.181 256 A CA 1.530 53.590 52.037 0.038 0.000 0.627 256 A CB -0.874 18.125 19.000 -0.002 0.000 0.818 256 A HN 0.389 nan 8.150 nan 0.000 0.445 257 L N -1.553 119.695 121.223 0.042 0.000 2.027 257 L HA -0.127 4.211 4.340 -0.003 0.000 0.206 257 L C 2.745 179.584 176.870 -0.052 0.000 1.074 257 L CA 1.628 56.469 54.840 0.001 0.000 0.745 257 L CB -0.371 41.680 42.059 -0.014 0.000 0.898 257 L HN 0.324 nan 8.230 nan 0.000 0.433 258 R N -0.565 119.890 120.500 -0.074 0.000 2.092 258 R HA -0.233 4.105 4.340 -0.003 0.000 0.231 258 R C 2.267 178.488 176.300 -0.132 0.000 1.119 258 R CA 1.392 57.362 56.100 -0.217 0.000 0.970 258 R CB -0.859 29.173 30.300 -0.445 0.000 0.864 258 R HN 0.334 nan 8.270 nan 0.000 0.440 259 Y N 0.991 121.201 120.300 -0.151 0.000 2.114 259 Y HA -0.302 4.246 4.550 -0.003 0.000 0.282 259 Y C 1.785 177.625 175.900 -0.100 0.000 1.165 259 Y CA 2.142 60.173 58.100 -0.115 0.000 1.148 259 Y CB -0.142 38.273 38.460 -0.076 0.000 0.972 259 Y HN 0.153 nan 8.280 nan 0.000 0.504 260 Q N 0.019 119.709 119.800 -0.183 0.000 2.083 260 Q HA -0.105 4.234 4.340 -0.003 0.000 0.198 260 Q C 2.541 178.412 176.000 -0.215 0.000 0.969 260 Q CA 1.482 57.132 55.803 -0.256 0.000 0.838 260 Q CB -0.546 28.131 28.738 -0.101 0.000 0.900 260 Q HN 0.550 nan 8.270 nan 0.000 0.436 261 L N 0.797 121.917 121.223 -0.172 0.000 2.042 261 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 261 L C 2.284 179.059 176.870 -0.158 0.000 1.076 261 L CA 1.274 56.023 54.840 -0.151 0.000 0.749 261 L CB -0.368 41.585 42.059 -0.177 0.000 0.893 261 L HN 0.271 nan 8.230 nan 0.000 0.432 262 Q N -0.449 119.236 119.800 -0.193 0.000 2.515 262 Q HA -0.073 4.265 4.340 -0.003 0.000 0.212 262 Q C 1.644 177.535 176.000 -0.181 0.000 0.970 262 Q CA 0.454 56.153 55.803 -0.173 0.000 0.941 262 Q CB 0.151 28.790 28.738 -0.164 0.000 0.998 262 Q HN 0.470 nan 8.270 nan 0.000 0.518 263 R N -0.923 119.439 120.500 -0.229 0.000 2.334 263 R HA 0.117 4.455 4.340 -0.003 0.000 0.216 263 R C 0.928 177.138 176.300 -0.151 0.000 0.905 263 R CA 0.625 56.592 56.100 -0.223 0.000 1.064 263 R CB 0.824 30.924 30.300 -0.333 0.000 1.046 263 R HN 0.311 nan 8.270 nan 0.000 0.508 264 G N 1.758 110.484 108.800 -0.123 0.000 2.157 264 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.248 264 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.248 264 G C 0.235 175.091 174.900 -0.074 0.000 0.979 264 G CA -0.205 44.844 45.100 -0.085 0.000 0.650 264 G HN 0.229 nan 8.290 nan 0.000 0.529 265 I N 1.042 121.557 120.570 -0.092 0.000 2.529 265 I HA 0.300 4.468 4.170 -0.003 0.000 0.284 265 I C 0.983 177.077 176.117 -0.039 0.000 1.082 265 I CA -0.663 60.595 61.300 -0.070 0.000 1.406 265 I CB 1.416 39.357 38.000 -0.098 0.000 1.405 265 I HN -0.115 nan 8.210 nan 0.000 0.548 266 V N 7.144 127.052 119.914 -0.009 0.000 2.488 266 V HA 0.149 4.267 4.120 -0.003 0.000 0.277 266 V C 0.097 176.206 176.094 0.025 0.000 1.046 266 V CA -0.432 61.885 62.300 0.028 0.000 0.986 266 V CB 1.393 33.252 31.823 0.060 0.000 0.989 266 V HN 0.520 nan 8.190 nan 0.000 0.475 267 V N 5.841 125.766 119.914 0.018 0.000 2.417 267 V HA 0.651 4.769 4.120 -0.003 0.000 0.291 267 V C -0.431 175.653 176.094 -0.017 0.000 1.024 267 V CA -0.624 61.677 62.300 0.001 0.000 0.861 267 V CB 1.396 33.209 31.823 -0.016 0.000 0.985 267 V HN 0.645 nan 8.190 nan 0.000 0.436 268 L N 5.032 126.242 121.223 -0.021 0.000 2.399 268 L HA 0.680 5.018 4.340 -0.003 0.000 0.265 268 L C 0.070 176.915 176.870 -0.041 0.000 1.089 268 L CA -0.436 54.362 54.840 -0.070 0.000 0.802 268 L CB 1.602 43.631 42.059 -0.051 0.000 1.180 268 L HN 1.090 nan 8.230 nan 0.000 0.454 269 N N -1.286 117.350 118.700 -0.107 0.000 2.446 269 N HA 0.473 5.211 4.740 -0.003 0.000 0.272 269 N C -1.562 173.762 175.510 -0.309 0.000 1.127 269 N CA -0.733 52.260 53.050 -0.096 0.000 0.896 269 N CB 2.060 40.571 38.487 0.041 0.000 1.658 269 N HN 0.363 nan 8.380 nan 0.000 0.483 270 T N 0.580 114.975 114.554 -0.266 0.000 2.861 270 T HA 0.675 5.023 4.350 -0.003 0.000 0.287 270 T C -1.225 173.456 174.700 -0.033 0.000 1.003 270 T CA -0.637 61.246 62.100 -0.361 0.000 0.977 270 T CB 1.455 70.074 68.868 -0.416 0.000 0.996 270 T HN 0.561 nan 8.240 nan 0.000 0.448 271 S N 1.465 117.278 115.700 0.189 0.000 2.548 271 S HA 0.542 5.010 4.470 -0.003 0.000 0.286 271 S C 0.687 175.381 174.600 0.157 0.000 1.098 271 S CA -0.813 57.461 58.200 0.124 0.000 0.930 271 S CB 0.921 64.191 63.200 0.117 0.000 1.070 271 S HN 0.645 nan 8.310 nan 0.000 0.480 272 L N 2.340 123.604 121.223 0.069 0.000 2.418 272 L HA 0.225 4.563 4.340 -0.003 0.000 0.218 272 L C 0.467 177.365 176.870 0.047 0.000 1.125 272 L CA 0.486 55.363 54.840 0.061 0.000 0.835 272 L CB -0.215 41.855 42.059 0.020 0.000 0.953 272 L HN 0.414 nan 8.230 nan 0.000 0.454 273 K N 0.907 121.332 120.400 0.040 0.000 2.211 273 K HA 0.102 4.420 4.320 -0.003 0.000 0.275 273 K C 0.526 177.140 176.600 0.024 0.000 1.024 273 K CA -0.216 56.086 56.287 0.025 0.000 0.887 273 K CB 2.351 34.862 32.500 0.018 0.000 1.084 273 K HN -0.032 nan 8.250 nan 0.000 0.463 274 E N 3.087 123.294 120.200 0.012 0.000 2.086 274 E HA -0.281 4.067 4.350 -0.003 0.000 0.200 274 E C 1.459 178.071 176.600 0.020 0.000 1.012 274 E CA 2.022 58.425 56.400 0.005 0.000 0.812 274 E CB 0.251 29.952 29.700 0.002 0.000 0.743 274 E HN 0.652 nan 8.360 nan 0.000 0.453 275 E N 0.655 120.869 120.200 0.023 0.000 2.208 275 E HA -0.206 4.143 4.350 -0.003 0.000 0.193 275 E C 1.932 178.556 176.600 0.040 0.000 0.988 275 E CA 0.680 57.097 56.400 0.028 0.000 0.828 275 E CB -0.241 29.471 29.700 0.019 0.000 0.763 275 E HN 0.316 nan 8.360 nan 0.000 0.478 276 R N 0.818 121.343 120.500 0.043 0.000 2.066 276 R HA 0.035 4.373 4.340 -0.003 0.000 0.232 276 R C 2.691 179.049 176.300 0.097 0.000 1.131 276 R CA 1.165 57.300 56.100 0.059 0.000 0.955 276 R CB -0.751 29.580 30.300 0.052 0.000 0.851 276 R HN 0.268 nan 8.270 nan 0.000 0.432 277 I N 1.459 122.085 120.570 0.092 0.000 2.208 277 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 277 I C 2.313 178.564 176.117 0.222 0.000 1.097 277 I CA 1.554 62.928 61.300 0.124 0.000 1.363 277 I CB -0.244 37.724 38.000 -0.054 0.000 1.051 277 I HN 0.175 nan 8.210 nan 0.000 0.413 278 K N 0.267 120.745 120.400 0.130 0.000 2.148 278 K HA -0.214 4.104 4.320 -0.003 0.000 0.204 278 K C 2.059 178.719 176.600 0.099 0.000 1.050 278 K CA 1.256 57.611 56.287 0.112 0.000 0.942 278 K CB -0.111 32.429 32.500 0.067 0.000 0.724 278 K HN 0.363 nan 8.250 nan 0.000 0.446 279 E N 1.041 121.295 120.200 0.090 0.000 2.072 279 E HA -0.153 4.195 4.350 -0.003 0.000 0.190 279 E C 1.410 178.058 176.600 0.081 0.000 0.982 279 E CA 0.841 57.281 56.400 0.067 0.000 0.803 279 E CB 0.131 29.859 29.700 0.046 0.000 0.755 279 E HN 0.186 nan 8.360 nan 0.000 0.453 280 N N 0.570 119.346 118.700 0.127 0.000 2.348 280 N HA -0.167 4.571 4.740 -0.003 0.000 0.185 280 N C 1.500 177.052 175.510 0.069 0.000 1.019 280 N CA 0.925 54.058 53.050 0.139 0.000 0.880 280 N CB -0.221 38.413 38.487 0.245 0.000 0.965 280 N HN 0.254 nan 8.380 nan 0.000 0.437 281 M N 0.748 120.378 119.600 0.050 0.000 2.562 281 M HA 0.035 4.513 4.480 -0.003 0.000 0.257 281 M C 1.301 177.624 176.300 0.038 0.000 1.099 281 M CA 0.998 56.274 55.300 -0.040 0.000 1.099 281 M CB -0.057 32.496 32.600 -0.078 0.000 1.427 281 M HN 0.027 nan 8.290 nan 0.000 0.489 282 Q N -1.179 118.654 119.800 0.054 0.000 2.515 282 Q HA -0.055 4.283 4.340 -0.003 0.000 0.212 282 Q C 1.905 177.992 176.000 0.145 0.000 0.970 282 Q CA 0.513 56.379 55.803 0.104 0.000 0.941 282 Q CB -0.174 28.611 28.738 0.078 0.000 0.998 282 Q HN 0.426 nan 8.270 nan 0.000 0.518 283 V N -0.004 119.893 119.914 -0.029 0.000 2.469 283 V HA -0.250 3.868 4.120 -0.003 0.000 0.251 283 V C 1.272 177.185 176.094 -0.302 0.000 1.064 283 V CA 1.672 63.873 62.300 -0.164 0.000 1.066 283 V CB -0.329 31.261 31.823 -0.388 0.000 0.667 283 V HN 0.333 nan 8.190 nan 0.000 0.461 284 F N 0.154 120.113 119.950 0.015 0.000 2.699 284 F HA 0.091 4.616 4.527 -0.004 0.000 0.298 284 F C 2.189 177.986 175.800 -0.005 0.000 1.154 284 F CA 0.661 58.633 58.000 -0.048 0.000 1.457 284 F CB -0.229 38.769 39.000 -0.003 0.000 1.106 284 F HN 0.267 nan 8.300 nan 0.000 0.585 285 E N -0.273 120.076 120.200 0.249 0.000 2.472 285 E HA 0.102 4.450 4.350 -0.003 0.000 0.196 285 E C -0.066 176.726 176.600 0.320 0.000 1.033 285 E CA 0.226 56.787 56.400 0.268 0.000 0.886 285 E CB 0.033 29.883 29.700 0.251 0.000 0.944 285 E HN 0.404 nan 8.360 nan 0.000 0.492 286 F N -0.909 119.057 119.950 0.027 0.000 2.713 286 F HA 0.613 5.139 4.527 -0.002 0.000 0.311 286 F C -1.170 174.631 175.800 0.000 0.000 1.141 286 F CA -1.515 56.504 58.000 0.033 0.000 0.939 286 F CB 1.250 40.280 39.000 0.050 0.000 1.325 286 F HN -0.359 nan 8.300 nan 0.000 0.453 287 Q N 2.246 121.995 119.800 -0.085 0.000 2.353 287 Q HA 0.643 4.981 4.340 -0.003 0.000 0.268 287 Q C -1.913 174.059 176.000 -0.046 0.000 1.045 287 Q CA -0.528 55.182 55.803 -0.156 0.000 0.811 287 Q CB 2.095 30.827 28.738 -0.011 0.000 1.305 287 Q HN 0.850 nan 8.270 nan 0.000 0.447 288 L N 2.573 123.677 121.223 -0.198 0.000 2.312 288 L HA 0.517 4.855 4.340 -0.003 0.000 0.281 288 L C 0.274 177.177 176.870 0.055 0.000 1.070 288 L CA -0.750 53.994 54.840 -0.159 0.000 0.805 288 L CB 1.454 43.360 42.059 -0.255 0.000 1.174 288 L HN 0.828 nan 8.230 nan 0.000 0.434 289 S N 0.156 115.986 115.700 0.217 0.000 2.608 289 S HA 0.073 4.542 4.470 -0.003 0.000 0.261 289 S C 1.158 175.815 174.600 0.095 0.000 1.314 289 S CA -0.200 58.091 58.200 0.152 0.000 0.992 289 S CB 1.364 64.666 63.200 0.171 0.000 0.935 289 S HN 0.744 nan 8.310 nan 0.000 0.564 290 S N 0.077 115.815 115.700 0.063 0.000 2.428 290 S HA -0.077 4.392 4.470 -0.003 0.000 0.230 290 S C 1.338 175.971 174.600 0.056 0.000 1.014 290 S CA 0.515 58.743 58.200 0.046 0.000 0.957 290 S CB -0.567 62.649 63.200 0.026 0.000 0.784 290 S HN 0.697 nan 8.310 nan 0.000 0.499 291 E N 1.714 121.951 120.200 0.062 0.000 2.204 291 E HA -0.074 4.274 4.350 -0.003 0.000 0.194 291 E C 1.285 177.930 176.600 0.074 0.000 0.989 291 E CA 0.937 57.373 56.400 0.059 0.000 0.824 291 E CB -0.403 29.328 29.700 0.053 0.000 0.756 291 E HN 0.596 nan 8.360 nan 0.000 0.477 292 D N -0.257 120.205 120.400 0.104 0.000 2.234 292 D HA -0.041 4.598 4.640 -0.003 0.000 0.205 292 D C 1.840 178.191 176.300 0.084 0.000 0.962 292 D CA 0.420 54.489 54.000 0.115 0.000 0.855 292 D CB 0.041 40.965 40.800 0.207 0.000 0.951 292 D HN 0.096 nan 8.370 nan 0.000 0.500 293 M N 0.543 120.200 119.600 0.096 0.000 2.117 293 M HA -0.095 4.383 4.480 -0.003 0.000 0.262 293 M C 1.913 178.296 176.300 0.139 0.000 1.065 293 M CA 1.209 56.597 55.300 0.147 0.000 1.114 293 M CB -0.630 32.036 32.600 0.111 0.000 1.361 293 M HN -0.015 nan 8.290 nan 0.000 0.408 294 K N -0.261 120.190 120.400 0.085 0.000 2.097 294 K HA -0.095 4.223 4.320 -0.003 0.000 0.206 294 K C 2.034 178.661 176.600 0.045 0.000 1.049 294 K CA 1.074 57.399 56.287 0.064 0.000 0.933 294 K CB -0.362 32.164 32.500 0.044 0.000 0.717 294 K HN 0.115 nan 8.250 nan 0.000 0.442 295 V N 2.097 122.033 119.914 0.036 0.000 2.282 295 V HA -0.275 3.843 4.120 -0.003 0.000 0.249 295 V C 2.195 178.274 176.094 -0.025 0.000 1.057 295 V CA 1.807 64.116 62.300 0.015 0.000 1.032 295 V CB -0.418 31.421 31.823 0.026 0.000 0.645 295 V HN 0.280 nan 8.190 nan 0.000 0.447 296 L N -0.600 120.578 121.223 -0.075 0.000 2.156 296 L HA -0.095 4.244 4.340 -0.003 0.000 0.208 296 L C 2.223 178.969 176.870 -0.207 0.000 1.095 296 L CA 1.069 55.751 54.840 -0.263 0.000 0.770 296 L CB -0.786 40.893 42.059 -0.633 0.000 0.914 296 L HN 0.289 nan 8.230 nan 0.000 0.439 297 D N 0.652 121.059 120.400 0.011 0.000 2.271 297 D HA -0.154 4.484 4.640 -0.003 0.000 0.207 297 D C 2.104 178.428 176.300 0.040 0.000 0.983 297 D CA 1.447 55.504 54.000 0.095 0.000 0.878 297 D CB -0.203 40.663 40.800 0.109 0.000 0.920 297 D HN 0.395 nan 8.370 nan 0.000 0.479 298 G N 0.089 108.898 108.800 0.014 0.000 2.572 298 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.216 298 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.216 298 G C 1.584 176.497 174.900 0.023 0.000 1.133 298 G CA -0.140 44.969 45.100 0.016 0.000 0.791 298 G HN 0.269 nan 8.290 nan 0.000 0.538 299 L N 0.351 121.593 121.223 0.031 0.000 2.551 299 L HA 0.076 4.414 4.340 -0.003 0.000 0.228 299 L C 1.046 177.991 176.870 0.125 0.000 1.153 299 L CA -0.406 54.494 54.840 0.099 0.000 0.851 299 L CB -0.526 41.626 42.059 0.154 0.000 0.959 299 L HN 0.069 nan 8.230 nan 0.000 0.451 300 N N 1.821 120.569 118.700 0.080 0.000 2.359 300 N HA -0.104 4.635 4.740 -0.003 0.000 0.261 300 N C 0.868 176.394 175.510 0.027 0.000 1.267 300 N CA 0.494 53.588 53.050 0.073 0.000 0.864 300 N CB 0.362 38.876 38.487 0.043 0.000 1.063 300 N HN 0.256 nan 8.380 nan 0.000 0.474 301 R N 1.680 122.189 120.500 0.015 0.000 2.527 301 R HA 0.186 4.524 4.340 -0.003 0.000 0.402 301 R C -0.034 176.233 176.300 -0.055 0.000 0.933 301 R CA -0.545 55.518 56.100 -0.061 0.000 1.171 301 R CB -0.555 29.633 30.300 -0.186 0.000 1.612 301 R HN 0.415 nan 8.270 nan 0.000 0.546 302 N N 1.333 120.020 118.700 -0.021 0.000 2.727 302 N HA -0.201 4.537 4.740 -0.003 0.000 0.249 302 N C -0.736 174.747 175.510 -0.045 0.000 1.048 302 N CA 0.943 53.976 53.050 -0.028 0.000 0.714 302 N CB -0.707 37.768 38.487 -0.020 0.000 0.959 302 N HN 0.556 nan 8.380 nan 0.000 0.544 303 M N 0.994 120.572 119.600 -0.037 0.000 2.261 303 M HA 0.218 4.696 4.480 -0.003 0.000 0.349 303 M C 0.108 176.341 176.300 -0.112 0.000 1.305 303 M CA -0.105 55.125 55.300 -0.116 0.000 1.240 303 M CB 0.269 32.760 32.600 -0.182 0.000 1.394 303 M HN 0.134 nan 8.290 nan 0.000 0.438 304 R N 3.181 123.617 120.500 -0.106 0.000 2.205 304 R HA 0.149 4.487 4.340 -0.003 0.000 0.342 304 R C -0.381 175.929 176.300 0.016 0.000 1.058 304 R CA -0.036 56.028 56.100 -0.059 0.000 0.904 304 R CB 0.284 30.511 30.300 -0.122 0.000 1.089 304 R HN 0.757 nan 8.270 nan 0.000 0.471 305 Y N 3.306 123.736 120.300 0.217 0.000 2.242 305 Y HA -0.068 4.480 4.550 -0.003 0.000 0.291 305 Y C 0.933 177.014 175.900 0.301 0.000 1.137 305 Y CA 1.008 59.243 58.100 0.225 0.000 1.181 305 Y CB 0.296 38.876 38.460 0.201 0.000 0.989 305 Y HN 0.423 nan 8.280 nan 0.000 0.527 306 I N 2.950 123.817 120.570 0.494 0.000 2.479 306 I HA 0.165 4.333 4.170 -0.003 0.000 0.279 306 I C -1.845 174.582 176.117 0.516 0.000 1.102 306 I CA -1.431 60.211 61.300 0.570 0.000 1.196 306 I CB 1.174 39.575 38.000 0.668 0.000 1.427 306 I HN -0.059 nan 8.210 nan 0.000 0.503 307 P HA 0.020 nan 4.420 nan 0.000 0.245 307 P C 0.734 178.669 177.300 1.058 0.000 1.212 307 P CA 0.377 63.871 63.100 0.656 0.000 0.774 307 P CB 0.443 32.541 31.700 0.664 0.000 0.999 308 A N 0.045 123.410 122.820 0.909 0.000 2.610 308 A HA -0.138 4.180 4.320 -0.003 0.000 0.299 308 A C 1.668 179.711 177.584 0.766 0.000 1.487 308 A CA 0.649 53.206 52.037 0.867 0.000 0.743 308 A CB -2.181 17.178 19.000 0.598 0.000 1.070 308 A HN 0.398 nan 8.150 nan 0.000 0.439 309 A N 0.451 123.562 122.820 0.485 0.000 1.948 309 A HA -0.092 4.227 4.320 -0.003 0.000 0.220 309 A C 1.977 179.571 177.584 0.016 0.000 1.177 309 A CA 1.901 54.047 52.037 0.181 0.000 0.636 309 A CB -0.828 18.247 19.000 0.125 0.000 0.815 309 A HN 1.964 nan 8.150 nan 0.000 0.449 310 I N -5.068 115.491 120.570 -0.019 0.000 2.850 310 I HA -0.090 4.078 4.170 -0.003 0.000 0.266 310 I C 1.539 177.559 176.117 -0.161 0.000 1.257 310 I CA 1.316 62.516 61.300 -0.166 0.000 1.465 310 I CB -0.393 37.396 38.000 -0.353 0.000 1.091 310 I HN 0.139 nan 8.210 nan 0.000 0.467 311 F N 1.227 121.187 119.950 0.016 0.000 2.727 311 F HA 0.261 4.786 4.527 -0.002 0.000 0.302 311 F C 2.167 177.834 175.800 -0.222 0.000 1.097 311 F CA -0.003 58.006 58.000 0.014 0.000 1.330 311 F CB -0.222 38.780 39.000 0.004 0.000 1.084 311 F HN -0.135 nan 8.300 nan 0.000 0.578 312 K N 0.340 120.527 120.400 -0.354 0.000 2.107 312 K HA -0.210 4.108 4.320 -0.003 0.000 0.211 312 K C 2.202 178.539 176.600 -0.439 0.000 1.049 312 K CA 1.551 57.300 56.287 -0.897 0.000 0.927 312 K CB -0.703 31.360 32.500 -0.728 0.000 0.714 312 K HN 0.399 nan 8.250 nan 0.000 0.452 313 G N 0.057 108.797 108.800 -0.100 0.000 2.920 313 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.208 313 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.208 313 G C 0.135 175.029 174.900 -0.010 0.000 1.159 313 G CA -0.197 44.922 45.100 0.031 0.000 0.784 313 G HN 0.293 nan 8.290 nan 0.000 0.535 314 H N 1.480 120.293 119.070 -0.429 0.000 2.964 314 H HA 0.071 4.625 4.556 -0.003 0.000 0.328 314 H C -1.166 173.993 175.328 -0.282 0.000 1.030 314 H CA -1.378 54.207 56.048 -0.772 0.000 1.445 314 H CB 1.729 30.995 29.762 -0.828 0.000 1.449 314 H HN -0.037 nan 8.280 nan 0.000 0.581 315 P HA -0.173 nan 4.420 nan 0.000 0.218 315 P C 0.269 177.605 177.300 0.060 0.000 1.147 315 P CA 1.425 64.483 63.100 -0.070 0.000 0.827 315 P CB 0.422 32.040 31.700 -0.137 0.000 0.778 316 N N -3.626 115.222 118.700 0.248 0.000 2.200 316 N HA 0.036 4.774 4.740 -0.003 0.000 0.224 316 N C -0.403 175.029 175.510 -0.129 0.000 1.179 316 N CA -0.447 52.597 53.050 -0.011 0.000 0.877 316 N CB -0.466 37.938 38.487 -0.138 0.000 1.072 316 N HN 0.133 nan 8.380 nan 0.000 0.519 317 W N 4.544 125.711 121.300 -0.221 0.000 2.476 317 W HA 0.032 4.691 4.660 -0.002 0.000 0.338 317 W C -1.467 174.853 176.519 -0.331 0.000 1.328 317 W CA -0.974 56.195 57.345 -0.294 0.000 1.300 317 W CB 0.722 30.102 29.460 -0.134 0.000 1.252 317 W HN 0.105 nan 8.180 nan 0.000 0.568 318 P HA -0.036 nan 4.420 nan 0.000 0.245 318 P C 0.698 177.631 177.300 -0.610 0.000 1.206 318 P CA 0.964 63.596 63.100 -0.780 0.000 0.781 318 P CB 0.175 31.313 31.700 -0.937 0.000 0.994 319 F N -1.094 118.314 119.950 -0.903 0.000 2.695 319 F HA 0.210 4.734 4.527 -0.004 0.000 0.303 319 F C 2.047 177.587 175.800 -0.434 0.000 1.091 319 F CA -0.915 56.572 58.000 -0.854 0.000 1.300 319 F CB -0.788 37.409 39.000 -1.338 0.000 1.071 319 F HN -0.167 nan 8.300 nan 0.000 0.578 320 L N -0.107 121.138 121.223 0.037 0.000 2.005 320 L HA -0.073 4.265 4.340 -0.003 0.000 0.207 320 L C 0.286 177.226 176.870 0.116 0.000 1.072 320 L CA 1.492 56.483 54.840 0.252 0.000 0.744 320 L CB -0.520 41.717 42.059 0.296 0.000 0.895 320 L HN -0.023 nan 8.230 nan 0.000 0.433 321 D N 0.543 120.969 120.400 0.043 0.000 2.474 321 D HA -0.151 4.487 4.640 -0.003 0.000 0.232 321 D C 1.143 177.469 176.300 0.044 0.000 1.177 321 D CA 0.439 54.446 54.000 0.012 0.000 0.876 321 D CB 0.489 41.253 40.800 -0.060 0.000 1.208 321 D HN 0.256 nan 8.370 nan 0.000 0.464 322 E N 0.555 120.787 120.200 0.053 0.000 2.077 322 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 322 E C 0.006 176.723 176.600 0.195 0.000 0.989 322 E CA 1.181 57.652 56.400 0.118 0.000 0.800 322 E CB 0.203 29.999 29.700 0.159 0.000 0.746 322 E HN 0.605 nan 8.360 nan 0.000 0.452 323 Y N 0.000 120.309 120.300 0.015 0.000 2.660 323 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 323 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 323 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758