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 2nxi_1_D DATA FIRST_RESID 3 DATA SEQUENCE KFLVIAGMNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGX XXXXXGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DASTQLPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.730 176.600 0.217 0.000 0.988 3 K CA 0.000 56.386 56.287 0.164 0.000 0.838 3 K CB 0.000 32.593 32.500 0.156 0.000 1.064 4 F N 1.868 121.845 119.950 0.044 0.000 2.394 4 F HA 0.415 4.944 4.527 0.002 0.000 0.340 4 F C -0.289 175.493 175.800 -0.030 0.000 1.105 4 F CA -1.232 56.777 58.000 0.015 0.000 1.124 4 F CB 1.005 40.003 39.000 -0.005 0.000 1.145 4 F HN 0.323 nan 8.300 nan 0.000 0.505 5 L N 6.457 127.321 121.223 -0.597 0.000 2.312 5 L HA 0.481 4.822 4.340 0.002 0.000 0.281 5 L C -0.946 175.551 176.870 -0.622 0.000 1.070 5 L CA -0.497 54.049 54.840 -0.489 0.000 0.805 5 L CB 1.385 43.201 42.059 -0.404 0.000 1.174 5 L HN 0.399 nan 8.230 nan 0.000 0.434 6 V N 6.531 126.158 119.914 -0.478 0.000 2.454 6 V HA 0.301 4.422 4.120 0.002 0.000 0.267 6 V C 0.180 176.037 176.094 -0.395 0.000 0.993 6 V CA -0.503 61.502 62.300 -0.493 0.000 0.836 6 V CB 1.374 32.742 31.823 -0.759 0.000 1.055 6 V HN 0.508 nan 8.190 nan 0.000 0.452 7 I N 4.080 124.441 120.570 -0.348 0.000 2.363 7 I HA 0.614 4.785 4.170 0.002 0.000 0.292 7 I C 0.737 176.537 176.117 -0.527 0.000 1.075 7 I CA 0.422 61.492 61.300 -0.383 0.000 1.333 7 I CB 0.841 38.617 38.000 -0.373 0.000 1.415 7 I HN 0.623 nan 8.210 nan 0.000 0.502 8 A N 4.898 127.470 122.820 -0.414 0.000 2.437 8 A HA 1.046 5.367 4.320 0.002 0.000 0.288 8 A C 0.069 177.287 177.584 -0.610 0.000 1.201 8 A CA -0.123 51.654 52.037 -0.434 0.000 0.795 8 A CB 1.708 20.585 19.000 -0.206 0.000 1.359 8 A HN 0.898 nan 8.150 nan 0.000 0.435 9 G N -1.285 107.170 108.800 -0.575 0.000 2.315 9 G HA2 0.329 4.290 3.960 0.002 0.000 0.296 9 G HA3 0.329 4.290 3.960 0.002 0.000 0.296 9 G C -0.734 173.908 174.900 -0.431 0.000 1.289 9 G CA -0.453 44.152 45.100 -0.825 0.000 0.996 9 G HN 0.770 nan 8.290 nan 0.000 0.487 10 M N 0.635 120.049 119.600 -0.309 0.000 2.288 10 M HA 0.236 4.717 4.480 0.002 0.000 0.334 10 M C 1.529 177.790 176.300 -0.064 0.000 1.150 10 M CA -0.502 54.748 55.300 -0.082 0.000 1.118 10 M CB 1.458 34.087 32.600 0.048 0.000 1.501 10 M HN 0.734 nan 8.290 nan 0.000 0.462 11 N N 1.274 119.979 118.700 0.008 0.000 2.120 11 N HA -0.024 4.717 4.740 0.002 0.000 0.188 11 N C -0.285 175.263 175.510 0.063 0.000 1.024 11 N CA 1.346 54.421 53.050 0.041 0.000 0.852 11 N CB 0.349 38.879 38.487 0.071 0.000 1.003 11 N HN 0.691 nan 8.380 nan 0.000 0.424 12 A N -0.671 122.217 122.820 0.114 0.000 2.454 12 A HA 0.556 4.877 4.320 0.002 0.000 0.302 12 A C -0.737 176.960 177.584 0.188 0.000 1.079 12 A CA -0.712 51.412 52.037 0.144 0.000 0.731 12 A CB 0.981 20.130 19.000 0.248 0.000 1.299 12 A HN 0.193 nan 8.150 nan 0.000 0.413 13 I N 2.230 122.897 120.570 0.161 0.000 2.270 13 I HA 0.040 4.211 4.170 0.002 0.000 0.300 13 I C 0.904 177.151 176.117 0.217 0.000 1.186 13 I CA 0.290 61.684 61.300 0.155 0.000 1.431 13 I CB -0.142 37.919 38.000 0.101 0.000 1.485 13 I HN 0.861 nan 8.210 nan 0.000 0.650 14 E N 2.596 122.935 120.200 0.232 0.000 2.268 14 E HA -0.090 4.261 4.350 0.002 0.000 0.195 14 E C 0.544 177.272 176.600 0.213 0.000 0.995 14 E CA 0.614 57.113 56.400 0.166 0.000 0.836 14 E CB 0.219 29.933 29.700 0.024 0.000 0.763 14 E HN 0.732 nan 8.360 nan 0.000 0.491 15 S N -1.696 114.095 115.700 0.152 0.000 2.633 15 S HA 0.099 4.570 4.470 0.002 0.000 0.271 15 S C -0.015 174.691 174.600 0.175 0.000 1.112 15 S CA -0.905 57.394 58.200 0.164 0.000 0.828 15 S CB 1.279 64.579 63.200 0.167 0.000 1.086 15 S HN 0.054 nan 8.310 nan 0.000 0.461 16 E N 0.250 120.643 120.200 0.321 0.000 2.371 16 E HA 0.015 4.367 4.350 0.002 0.000 0.194 16 E C 1.467 178.166 176.600 0.165 0.000 1.012 16 E CA 0.719 57.289 56.400 0.283 0.000 0.860 16 E CB 0.002 29.927 29.700 0.374 0.000 0.811 16 E HN 0.693 nan 8.360 nan 0.000 0.502 17 E N 0.017 120.303 120.200 0.143 0.000 2.008 17 E HA -0.182 4.169 4.350 0.002 0.000 0.191 17 E C 1.851 178.497 176.600 0.077 0.000 0.986 17 E CA 0.836 57.291 56.400 0.091 0.000 0.807 17 E CB 0.085 29.829 29.700 0.074 0.000 0.766 17 E HN 0.167 nan 8.360 nan 0.000 0.450 18 L N 1.295 122.558 121.223 0.066 0.000 2.083 18 L HA -0.182 4.159 4.340 0.002 0.000 0.209 18 L C 2.379 179.282 176.870 0.054 0.000 1.083 18 L CA 1.081 55.933 54.840 0.021 0.000 0.752 18 L CB -0.804 41.245 42.059 -0.018 0.000 0.899 18 L HN 0.345 nan 8.230 nan 0.000 0.433 19 L N -0.759 120.530 121.223 0.110 0.000 2.187 19 L HA -0.221 4.120 4.340 0.002 0.000 0.213 19 L C 2.235 179.178 176.870 0.122 0.000 1.100 19 L CA 1.786 56.730 54.840 0.173 0.000 0.765 19 L CB -0.414 41.752 42.059 0.179 0.000 0.904 19 L HN 0.319 nan 8.230 nan 0.000 0.437 20 L N -0.967 120.319 121.223 0.106 0.000 2.127 20 L HA -0.158 4.183 4.340 0.002 0.000 0.203 20 L C 2.435 179.385 176.870 0.134 0.000 1.080 20 L CA 0.447 55.383 54.840 0.161 0.000 0.768 20 L CB -0.377 41.778 42.059 0.159 0.000 0.924 20 L HN 0.110 nan 8.230 nan 0.000 0.444 21 K N 0.227 120.673 120.400 0.076 0.000 2.113 21 K HA -0.153 4.168 4.320 0.002 0.000 0.208 21 K C 1.784 178.376 176.600 -0.013 0.000 1.047 21 K CA 1.350 57.655 56.287 0.029 0.000 0.928 21 K CB -0.287 32.213 32.500 0.001 0.000 0.716 21 K HN 0.056 nan 8.250 nan 0.000 0.446 22 V N -0.723 119.205 119.914 0.023 0.000 2.488 22 V HA -0.040 4.081 4.120 0.002 0.000 0.246 22 V C 2.159 178.296 176.094 0.071 0.000 1.046 22 V CA 1.821 64.163 62.300 0.069 0.000 1.053 22 V CB -0.493 31.435 31.823 0.175 0.000 0.679 22 V HN 0.502 nan 8.190 nan 0.000 0.458 23 G N -0.518 108.245 108.800 -0.061 0.000 2.443 23 G HA2 -0.254 3.707 3.960 0.002 0.000 0.219 23 G HA3 -0.254 3.707 3.960 0.002 0.000 0.219 23 G C 1.478 175.630 174.900 -1.247 0.000 1.131 23 G CA 0.891 45.695 45.100 -0.493 0.000 0.775 23 G HN 0.584 nan 8.290 nan 0.000 0.547 24 E N 0.271 119.848 120.200 -1.039 0.000 2.047 24 E HA -0.142 4.209 4.350 0.002 0.000 0.191 24 E C 2.253 178.561 176.600 -0.487 0.000 0.987 24 E CA 1.296 57.130 56.400 -0.945 0.000 0.799 24 E CB -0.105 29.485 29.700 -0.184 0.000 0.752 24 E HN 0.377 nan 8.360 nan 0.000 0.449 25 E N 0.728 120.764 120.200 -0.274 0.000 2.047 25 E HA -0.166 4.185 4.350 0.002 0.000 0.191 25 E C 1.961 178.464 176.600 -0.162 0.000 0.987 25 E CA 1.263 57.569 56.400 -0.156 0.000 0.799 25 E CB -0.247 29.407 29.700 -0.076 0.000 0.752 25 E HN 0.312 nan 8.360 nan 0.000 0.449 26 I N 1.037 121.522 120.570 -0.142 0.000 2.335 26 I HA -0.221 3.950 4.170 0.002 0.000 0.251 26 I C 2.211 178.167 176.117 -0.269 0.000 1.129 26 I CA 1.256 62.506 61.300 -0.084 0.000 1.402 26 I CB -1.186 36.884 38.000 0.116 0.000 1.069 26 I HN 0.177 nan 8.210 nan 0.000 0.424 27 K N 1.557 121.749 120.400 -0.347 0.000 2.026 27 K HA -0.195 4.126 4.320 0.002 0.000 0.208 27 K C 2.309 178.750 176.600 -0.266 0.000 1.048 27 K CA 1.530 57.631 56.287 -0.311 0.000 0.929 27 K CB -0.378 31.896 32.500 -0.376 0.000 0.713 27 K HN 0.120 nan 8.250 nan 0.000 0.439 28 R N 0.116 120.474 120.500 -0.236 0.000 2.080 28 R HA -0.071 4.270 4.340 0.002 0.000 0.236 28 R C 2.272 178.425 176.300 -0.246 0.000 1.137 28 R CA 1.868 57.854 56.100 -0.190 0.000 0.943 28 R CB -0.416 29.802 30.300 -0.138 0.000 0.846 28 R HN 0.252 nan 8.270 nan 0.000 0.431 29 L N 0.027 121.096 121.223 -0.257 0.000 2.131 29 L HA -0.151 4.190 4.340 0.002 0.000 0.210 29 L C 2.627 179.137 176.870 -0.600 0.000 1.092 29 L CA 1.255 55.958 54.840 -0.228 0.000 0.759 29 L CB -0.487 41.575 42.059 0.005 0.000 0.903 29 L HN 0.283 nan 8.230 nan 0.000 0.435 30 S N -0.545 114.622 115.700 -0.889 0.000 2.399 30 S HA -0.147 4.325 4.470 0.002 0.000 0.231 30 S C 1.912 176.313 174.600 -0.331 0.000 1.022 30 S CA 1.118 58.800 58.200 -0.863 0.000 0.983 30 S CB -0.027 62.853 63.200 -0.534 0.000 0.803 30 S HN 0.385 nan 8.310 nan 0.000 0.480 31 E N 1.004 121.043 120.200 -0.269 0.000 2.122 31 E HA 0.013 4.364 4.350 0.002 0.000 0.190 31 E C 1.917 178.392 176.600 -0.209 0.000 0.977 31 E CA 0.644 56.940 56.400 -0.173 0.000 0.820 31 E CB -0.313 29.302 29.700 -0.142 0.000 0.770 31 E HN 0.520 nan 8.360 nan 0.000 0.462 32 K N -0.261 119.929 120.400 -0.351 0.000 2.365 32 K HA -0.025 4.296 4.320 0.002 0.000 0.199 32 K C -0.310 175.819 176.600 -0.786 0.000 1.045 32 K CA 0.442 56.370 56.287 -0.599 0.000 0.962 32 K CB 0.200 32.202 32.500 -0.830 0.000 0.759 32 K HN -0.070 nan 8.250 nan 0.000 0.469 33 F N 0.706 120.682 119.950 0.042 0.000 2.622 33 F HA 0.306 4.833 4.527 0.002 0.000 0.338 33 F C 0.363 176.260 175.800 0.162 0.000 1.334 33 F CA -0.958 57.126 58.000 0.141 0.000 1.179 33 F CB 1.268 40.436 39.000 0.281 0.000 1.471 33 F HN -0.301 nan 8.300 nan 0.000 0.576 34 K N 0.347 120.866 120.400 0.199 0.000 2.442 34 K HA -0.173 4.148 4.320 0.002 0.000 0.199 34 K C 1.726 178.443 176.600 0.196 0.000 1.044 34 K CA 0.799 57.182 56.287 0.160 0.000 0.941 34 K CB 0.190 32.742 32.500 0.088 0.000 0.759 34 K HN 0.431 nan 8.250 nan 0.000 0.472 35 E N 0.333 120.673 120.200 0.234 0.000 2.435 35 E HA -0.018 4.333 4.350 0.002 0.000 0.195 35 E C -0.369 176.367 176.600 0.226 0.000 1.029 35 E CA 0.130 56.648 56.400 0.197 0.000 0.865 35 E CB 0.444 30.245 29.700 0.170 0.000 0.833 35 E HN -0.158 nan 8.360 nan 0.000 0.510 36 V N 1.544 121.644 119.914 0.310 0.000 2.459 36 V HA 0.246 4.367 4.120 0.002 0.000 0.295 36 V C -0.179 176.109 176.094 0.322 0.000 1.029 36 V CA -0.871 61.599 62.300 0.283 0.000 0.874 36 V CB 1.615 33.578 31.823 0.233 0.000 0.985 36 V HN 0.082 nan 8.190 nan 0.000 0.438 37 E N 4.200 124.504 120.200 0.173 0.000 1.996 37 E HA 0.329 4.680 4.350 0.002 0.000 0.280 37 E C -1.027 175.642 176.600 0.115 0.000 1.092 37 E CA -0.351 56.154 56.400 0.176 0.000 0.862 37 E CB 0.360 30.121 29.700 0.100 0.000 1.066 37 E HN 0.541 nan 8.360 nan 0.000 0.396 38 F N 2.765 122.742 119.950 0.045 0.000 2.380 38 F HA 0.341 4.869 4.527 0.002 0.000 0.325 38 F C 0.125 175.932 175.800 0.012 0.000 1.136 38 F CA -0.568 57.444 58.000 0.020 0.000 1.171 38 F CB 1.307 40.335 39.000 0.047 0.000 1.230 38 F HN 0.134 nan 8.300 nan 0.000 0.554 39 V N 3.208 123.206 119.914 0.140 0.000 2.610 39 V HA 0.148 4.269 4.120 0.002 0.000 0.298 39 V C -0.921 175.215 176.094 0.071 0.000 1.067 39 V CA -0.941 61.413 62.300 0.088 0.000 0.894 39 V CB 1.603 33.415 31.823 -0.018 0.000 1.015 39 V HN 0.531 nan 8.190 nan 0.000 0.432 40 F N 5.633 125.592 119.950 0.015 0.000 2.443 40 F HA 0.574 5.102 4.527 0.001 0.000 0.353 40 F C 0.292 176.072 175.800 -0.033 0.000 1.101 40 F CA 0.496 58.491 58.000 -0.009 0.000 1.226 40 F CB 0.549 39.563 39.000 0.024 0.000 1.140 40 F HN 0.415 nan 8.300 nan 0.000 0.557 41 K N 4.155 124.219 120.400 -0.560 0.000 2.469 41 K HA 0.639 4.961 4.320 0.002 0.000 0.254 41 K C -1.679 174.699 176.600 -0.370 0.000 0.939 41 K CA -0.509 55.587 56.287 -0.320 0.000 0.812 41 K CB 1.971 34.264 32.500 -0.346 0.000 1.301 41 K HN 0.700 nan 8.250 nan 0.000 0.433 42 S N 0.685 116.330 115.700 -0.093 0.000 2.614 42 S HA 0.380 4.851 4.470 0.002 0.000 0.280 42 S C -1.904 172.698 174.600 0.004 0.000 1.111 42 S CA -0.548 57.637 58.200 -0.024 0.000 0.847 42 S CB 1.008 64.267 63.200 0.097 0.000 1.079 42 S HN 0.497 nan 8.310 nan 0.000 0.452 43 S N 2.660 118.340 115.700 -0.033 0.000 2.451 43 S HA 0.463 4.934 4.470 0.002 0.000 0.301 43 S C 0.623 175.141 174.600 -0.137 0.000 1.116 43 S CA -0.657 57.439 58.200 -0.175 0.000 1.093 43 S CB 0.702 63.794 63.200 -0.179 0.000 1.017 43 S HN 0.680 nan 8.310 nan 0.000 0.482 44 F N 0.445 120.418 119.950 0.038 0.000 2.615 44 F HA 0.409 4.937 4.527 0.001 0.000 0.297 44 F C 0.440 176.184 175.800 -0.093 0.000 1.124 44 F CA -0.286 57.710 58.000 -0.007 0.000 1.451 44 F CB -0.161 38.860 39.000 0.036 0.000 1.103 44 F HN 0.456 nan 8.300 nan 0.000 0.569 45 D N 0.399 120.643 120.400 -0.260 0.000 2.891 45 D HA 0.191 4.832 4.640 0.002 0.000 0.224 45 D C -1.219 174.845 176.300 -0.393 0.000 1.321 45 D CA -0.588 53.271 54.000 -0.235 0.000 0.929 45 D CB 1.189 41.979 40.800 -0.017 0.000 1.551 45 D HN -0.109 nan 8.370 nan 0.000 0.574 46 K N 3.338 123.536 120.400 -0.337 0.000 2.187 46 K HA 0.373 4.694 4.320 0.002 0.000 0.242 46 K C 0.654 177.095 176.600 -0.265 0.000 1.179 46 K CA -0.180 55.958 56.287 -0.248 0.000 1.097 46 K CB 0.859 33.240 32.500 -0.199 0.000 1.634 46 K HN 0.477 nan 8.250 nan 0.000 0.335 47 A N 2.543 125.113 122.820 -0.416 0.000 2.172 47 A HA -0.142 4.180 4.320 0.002 0.000 0.216 47 A C 1.186 178.709 177.584 -0.101 0.000 1.154 47 A CA 1.029 52.867 52.037 -0.332 0.000 0.701 47 A CB -0.275 18.373 19.000 -0.587 0.000 0.789 47 A HN 0.646 nan 8.150 nan 0.000 0.465 48 N N -0.614 118.065 118.700 -0.035 0.000 2.338 48 N HA 0.064 4.805 4.740 0.002 0.000 0.251 48 N C -0.339 175.211 175.510 0.066 0.000 1.199 48 N CA -0.460 52.634 53.050 0.073 0.000 0.879 48 N CB 0.013 38.610 38.487 0.183 0.000 1.159 48 N HN 0.011 nan 8.380 nan 0.000 0.514 49 R N 0.264 120.769 120.500 0.008 0.000 2.784 49 R HA 0.154 4.495 4.340 0.002 0.000 0.266 49 R C 1.036 177.352 176.300 0.027 0.000 1.044 49 R CA -0.055 56.055 56.100 0.017 0.000 1.151 49 R CB 0.190 30.487 30.300 -0.005 0.000 1.037 49 R HN 0.142 nan 8.270 nan 0.000 0.478 50 S N 0.194 115.913 115.700 0.032 0.000 2.345 50 S HA -0.074 4.397 4.470 0.002 0.000 0.219 50 S C 0.981 175.572 174.600 -0.015 0.000 1.031 50 S CA 0.849 59.059 58.200 0.017 0.000 0.984 50 S CB 0.006 63.222 63.200 0.026 0.000 0.874 50 S HN 0.631 nan 8.310 nan 0.000 0.451 51 S N 0.797 116.489 115.700 -0.014 0.000 2.554 51 S HA 0.345 4.816 4.470 0.002 0.000 0.278 51 S C 0.949 175.506 174.600 -0.073 0.000 1.242 51 S CA -0.674 57.492 58.200 -0.057 0.000 1.051 51 S CB 0.528 63.717 63.200 -0.018 0.000 0.986 51 S HN 0.248 nan 8.310 nan 0.000 0.502 52 I N 4.155 124.621 120.570 -0.173 0.000 2.614 52 I HA -0.078 4.093 4.170 0.002 0.000 0.258 52 I C 1.032 177.130 176.117 -0.031 0.000 1.189 52 I CA 1.622 62.841 61.300 -0.134 0.000 1.462 52 I CB -0.941 36.943 38.000 -0.194 0.000 1.092 52 I HN 0.810 nan 8.210 nan 0.000 0.442 53 H N -0.579 118.505 119.070 0.023 0.000 2.543 53 H HA 0.180 4.738 4.556 0.002 0.000 0.269 53 H C 0.578 175.936 175.328 0.050 0.000 1.005 53 H CA -0.418 55.650 56.048 0.034 0.000 1.146 53 H CB 0.279 30.059 29.762 0.031 0.000 1.353 53 H HN 0.119 nan 8.280 nan 0.000 0.595 54 S N 0.905 116.689 115.700 0.140 0.000 2.541 54 S HA 0.104 4.575 4.470 0.002 0.000 0.283 54 S C -0.320 174.361 174.600 0.134 0.000 1.196 54 S CA -0.851 57.428 58.200 0.131 0.000 1.062 54 S CB 0.994 64.248 63.200 0.091 0.000 1.009 54 S HN 0.233 nan 8.310 nan 0.000 0.502 55 F N 2.781 122.739 119.950 0.014 0.000 2.642 55 F HA 0.030 4.558 4.527 0.001 0.000 0.371 55 F C 1.269 177.048 175.800 -0.035 0.000 1.120 55 F CA 0.657 58.649 58.000 -0.014 0.000 1.331 55 F CB 0.442 39.429 39.000 -0.021 0.000 1.044 55 F HN 0.648 nan 8.300 nan 0.000 0.594 56 R N 2.499 122.438 120.500 -0.935 0.000 2.437 56 R HA 0.482 4.823 4.340 0.002 0.000 0.184 56 R C 0.535 176.168 176.300 -1.112 0.000 0.850 56 R CA 0.034 55.668 56.100 -0.777 0.000 1.073 56 R CB 0.459 30.535 30.300 -0.375 0.000 1.336 56 R HN 0.904 nan 8.270 nan 0.000 0.640 57 G N -0.260 107.761 108.800 -1.297 0.000 2.332 57 G HA2 -0.012 3.949 3.960 0.002 0.000 0.265 57 G HA3 -0.012 3.949 3.960 0.002 0.000 0.265 57 G C -1.259 173.302 174.900 -0.565 0.000 1.329 57 G CA -0.820 43.744 45.100 -0.893 0.000 0.949 57 G HN 0.242 nan 8.290 nan 0.000 0.476 58 H N 0.733 119.812 119.070 0.015 0.000 2.492 58 H HA 0.483 5.040 4.556 0.002 0.000 0.264 58 H C 1.195 176.611 175.328 0.146 0.000 1.150 58 H CA 0.427 56.548 56.048 0.121 0.000 0.962 58 H CB 0.315 30.182 29.762 0.176 0.000 1.766 58 H HN 1.939 nan 8.280 nan 0.000 0.589 59 G N 0.960 109.860 108.800 0.167 0.000 2.757 59 G HA2 -0.269 3.692 3.960 0.002 0.000 0.686 59 G HA3 -0.269 3.692 3.960 0.002 0.000 0.686 59 G C 0.760 175.689 174.900 0.048 0.000 1.452 59 G CA -0.093 45.087 45.100 0.133 0.000 0.922 59 G HN 0.454 nan 8.290 nan 0.000 0.588 60 L N 0.267 121.387 121.223 -0.172 0.000 2.263 60 L HA -0.054 4.287 4.340 0.002 0.000 0.216 60 L C 2.454 179.208 176.870 -0.194 0.000 1.111 60 L CA 2.740 57.238 54.840 -0.570 0.000 0.773 60 L CB -0.183 41.520 42.059 -0.594 0.000 0.906 60 L HN 0.913 nan 8.230 nan 0.000 0.439 61 E N -0.122 120.074 120.200 -0.007 0.000 1.996 61 E HA -0.346 4.005 4.350 0.002 0.000 0.197 61 E C 2.072 178.764 176.600 0.155 0.000 1.002 61 E CA 2.045 58.486 56.400 0.068 0.000 0.840 61 E CB -0.786 28.971 29.700 0.095 0.000 0.786 61 E HN 0.544 nan 8.360 nan 0.000 0.469 62 Y N 0.203 120.542 120.300 0.064 0.000 2.465 62 Y HA -0.178 4.373 4.550 0.002 0.000 0.289 62 Y C 1.730 177.709 175.900 0.132 0.000 1.150 62 Y CA 0.543 58.703 58.100 0.099 0.000 1.293 62 Y CB -0.163 38.385 38.460 0.147 0.000 0.977 62 Y HN 0.262 nan 8.280 nan 0.000 0.556 63 G N -0.040 108.912 108.800 0.254 0.000 2.616 63 G HA2 -0.263 3.699 3.960 0.002 0.000 0.215 63 G HA3 -0.263 3.699 3.960 0.002 0.000 0.215 63 G C 1.424 176.445 174.900 0.203 0.000 1.284 63 G CA 1.299 46.532 45.100 0.221 0.000 0.823 63 G HN 0.242 nan 8.290 nan 0.000 0.569 64 V N 1.395 121.371 119.914 0.105 0.000 2.660 64 V HA -0.186 3.935 4.120 0.002 0.000 0.257 64 V C 2.624 178.787 176.094 0.114 0.000 1.088 64 V CA 2.224 64.587 62.300 0.104 0.000 1.106 64 V CB -0.526 31.321 31.823 0.039 0.000 0.686 64 V HN 0.480 nan 8.190 nan 0.000 0.481 65 K N 0.675 121.159 120.400 0.139 0.000 1.985 65 K HA -0.164 4.157 4.320 0.002 0.000 0.210 65 K C 2.260 178.949 176.600 0.149 0.000 1.047 65 K CA 1.608 57.974 56.287 0.130 0.000 0.932 65 K CB -0.378 32.210 32.500 0.147 0.000 0.716 65 K HN 0.405 nan 8.250 nan 0.000 0.439 66 A N 1.279 124.242 122.820 0.237 0.000 1.933 66 A HA -0.107 4.214 4.320 0.002 0.000 0.218 66 A C 2.138 179.799 177.584 0.128 0.000 1.175 66 A CA 1.273 53.438 52.037 0.214 0.000 0.628 66 A CB -0.573 18.590 19.000 0.272 0.000 0.814 66 A HN 0.329 nan 8.150 nan 0.000 0.444 67 L N -1.172 120.136 121.223 0.142 0.000 1.988 67 L HA -0.161 4.180 4.340 0.002 0.000 0.207 67 L C 2.779 179.686 176.870 0.062 0.000 1.071 67 L CA 1.762 56.672 54.840 0.115 0.000 0.744 67 L CB -0.567 41.594 42.059 0.170 0.000 0.893 67 L HN 0.472 nan 8.230 nan 0.000 0.433 68 R N 0.785 121.326 120.500 0.068 0.000 2.139 68 R HA -0.268 4.073 4.340 0.002 0.000 0.243 68 R C 2.281 178.586 176.300 0.009 0.000 1.145 68 R CA 1.913 58.038 56.100 0.040 0.000 0.976 68 R CB -0.077 30.247 30.300 0.040 0.000 0.866 68 R HN 0.064 nan 8.270 nan 0.000 0.449 69 K N -0.009 120.395 120.400 0.006 0.000 2.057 69 K HA -0.069 4.252 4.320 0.002 0.000 0.207 69 K C 1.781 178.336 176.600 -0.075 0.000 1.049 69 K CA 1.595 57.863 56.287 -0.031 0.000 0.931 69 K CB -0.161 32.333 32.500 -0.010 0.000 0.714 69 K HN 0.097 nan 8.250 nan 0.000 0.440 70 V N 0.715 120.591 119.914 -0.063 0.000 2.488 70 V HA -0.111 4.010 4.120 0.002 0.000 0.246 70 V C 2.284 178.367 176.094 -0.019 0.000 1.046 70 V CA 1.666 63.929 62.300 -0.061 0.000 1.053 70 V CB -0.383 31.282 31.823 -0.263 0.000 0.679 70 V HN 0.365 nan 8.190 nan 0.000 0.458 71 K N 0.535 120.926 120.400 -0.016 0.000 2.209 71 K HA -0.221 4.100 4.320 0.002 0.000 0.204 71 K C 2.058 178.661 176.600 0.006 0.000 1.048 71 K CA 1.782 58.081 56.287 0.021 0.000 0.940 71 K CB 0.100 32.622 32.500 0.037 0.000 0.729 71 K HN 0.809 nan 8.250 nan 0.000 0.451 72 E N -0.992 119.188 120.200 -0.034 0.000 2.290 72 E HA -0.082 4.269 4.350 0.002 0.000 0.197 72 E C 1.660 178.189 176.600 -0.118 0.000 0.948 72 E CA 0.148 56.516 56.400 -0.054 0.000 0.895 72 E CB -0.031 29.639 29.700 -0.051 0.000 0.865 72 E HN 0.266 nan 8.360 nan 0.000 0.486 73 E N -0.545 119.523 120.200 -0.219 0.000 2.371 73 E HA -0.034 4.318 4.350 0.002 0.000 0.194 73 E C 0.355 176.582 176.600 -0.622 0.000 1.012 73 E CA 0.612 56.739 56.400 -0.455 0.000 0.860 73 E CB 0.224 29.535 29.700 -0.648 0.000 0.811 73 E HN 0.294 nan 8.360 nan 0.000 0.502 74 F N -1.548 118.360 119.950 -0.070 0.000 2.880 74 F HA 0.333 4.861 4.527 0.001 0.000 0.346 74 F C 1.260 177.032 175.800 -0.046 0.000 1.054 74 F CA 0.356 58.316 58.000 -0.067 0.000 1.151 74 F CB 1.208 40.151 39.000 -0.095 0.000 1.066 74 F HN 0.047 nan 8.300 nan 0.000 0.566 75 G N 1.810 110.675 108.800 0.107 0.000 2.179 75 G HA2 -0.302 3.659 3.960 0.002 0.000 0.257 75 G HA3 -0.302 3.659 3.960 0.002 0.000 0.257 75 G C 0.085 175.039 174.900 0.090 0.000 1.010 75 G CA 0.131 45.276 45.100 0.075 0.000 0.736 75 G HN 0.279 nan 8.290 nan 0.000 0.513 76 L N -0.204 121.087 121.223 0.113 0.000 2.350 76 L HA 0.420 4.761 4.340 0.002 0.000 0.275 76 L C 1.118 178.061 176.870 0.122 0.000 1.099 76 L CA -0.763 54.150 54.840 0.121 0.000 0.808 76 L CB 0.949 43.091 42.059 0.139 0.000 1.149 76 L HN 0.023 nan 8.230 nan 0.000 0.442 77 K N 2.675 123.153 120.400 0.130 0.000 2.258 77 K HA 0.488 4.809 4.320 0.002 0.000 0.264 77 K C -0.643 176.046 176.600 0.149 0.000 1.007 77 K CA -0.095 56.263 56.287 0.118 0.000 0.941 77 K CB 0.961 33.523 32.500 0.103 0.000 0.966 77 K HN 0.404 nan 8.250 nan 0.000 0.480 78 I N 0.293 120.945 120.570 0.136 0.000 2.892 78 I HA 0.291 4.462 4.170 0.002 0.000 0.306 78 I C -0.212 175.979 176.117 0.123 0.000 1.078 78 I CA -0.726 60.677 61.300 0.172 0.000 1.032 78 I CB 2.420 40.533 38.000 0.189 0.000 1.229 78 I HN 0.516 nan 8.210 nan 0.000 0.435 79 T N 1.840 116.464 114.554 0.116 0.000 2.956 79 T HA 0.567 4.918 4.350 0.002 0.000 0.312 79 T C -1.119 173.621 174.700 0.068 0.000 1.151 79 T CA -0.224 61.920 62.100 0.072 0.000 1.024 79 T CB 1.887 70.773 68.868 0.029 0.000 1.140 79 T HN 0.788 nan 8.240 nan 0.000 0.473 80 T N 1.935 116.522 114.554 0.054 0.000 2.792 80 T HA 0.574 4.925 4.350 0.002 0.000 0.303 80 T C -2.118 172.544 174.700 -0.062 0.000 1.310 80 T CA -0.683 61.425 62.100 0.012 0.000 1.007 80 T CB 1.541 70.463 68.868 0.090 0.000 1.335 80 T HN 0.804 nan 8.240 nan 0.000 0.504 81 D N 2.585 122.863 120.400 -0.204 0.000 2.192 81 D HA 0.421 5.062 4.640 0.002 0.000 0.246 81 D C -0.012 175.985 176.300 -0.504 0.000 1.042 81 D CA -0.673 53.133 54.000 -0.323 0.000 0.847 81 D CB 1.216 41.794 40.800 -0.370 0.000 1.186 81 D HN 0.590 nan 8.370 nan 0.000 0.461 82 I N -0.090 120.234 120.570 -0.410 0.000 2.412 82 I HA 0.360 4.531 4.170 0.002 0.000 0.296 82 I C -0.643 175.164 176.117 -0.515 0.000 0.987 82 I CA -0.718 60.385 61.300 -0.329 0.000 1.180 82 I CB 1.236 39.159 38.000 -0.128 0.000 1.340 82 I HN 0.382 nan 8.210 nan 0.000 0.455 83 H N 3.513 122.511 119.070 -0.120 0.000 2.622 83 H HA 0.468 5.026 4.556 0.002 0.000 0.269 83 H C -0.444 174.828 175.328 -0.095 0.000 0.977 83 H CA -0.087 55.904 56.048 -0.095 0.000 1.179 83 H CB 0.495 30.217 29.762 -0.068 0.000 1.458 83 H HN 0.650 nan 8.280 nan 0.000 0.531 84 E N -0.567 119.567 120.200 -0.110 0.000 2.343 84 E HA 0.219 4.570 4.350 0.002 0.000 0.278 84 E C 0.085 176.547 176.600 -0.230 0.000 0.910 84 E CA -0.293 56.026 56.400 -0.135 0.000 0.757 84 E CB 2.365 32.009 29.700 -0.093 0.000 1.218 84 E HN -0.036 nan 8.360 nan 0.000 0.435 85 S N 1.859 117.537 115.700 -0.036 0.000 2.399 85 S HA -0.209 4.262 4.470 0.002 0.000 0.235 85 S C 1.599 176.228 174.600 0.048 0.000 1.063 85 S CA 2.153 60.364 58.200 0.020 0.000 1.070 85 S CB -0.304 62.953 63.200 0.094 0.000 0.904 85 S HN 0.740 nan 8.310 nan 0.000 0.456 86 W N 1.776 123.107 121.300 0.052 0.000 2.374 86 W HA -0.110 4.551 4.660 0.001 0.000 0.288 86 W C 1.272 177.820 176.519 0.049 0.000 1.218 86 W CA 0.901 58.272 57.345 0.044 0.000 1.245 86 W CB -1.012 28.470 29.460 0.037 0.000 1.126 86 W HN 0.406 nan 8.180 nan 0.000 0.545 87 Q N 0.987 120.471 119.800 -0.525 0.000 2.488 87 Q HA 0.023 4.365 4.340 0.002 0.000 0.211 87 Q C 2.496 178.422 176.000 -0.122 0.000 0.967 87 Q CA 0.946 56.478 55.803 -0.452 0.000 0.926 87 Q CB -0.270 28.079 28.738 -0.648 0.000 0.992 87 Q HN 0.338 nan 8.270 nan 0.000 0.506 88 A N 1.935 124.722 122.820 -0.056 0.000 1.827 88 A HA -0.230 4.091 4.320 0.002 0.000 0.215 88 A C 2.014 179.614 177.584 0.028 0.000 1.212 88 A CA 1.313 53.347 52.037 -0.004 0.000 0.624 88 A CB -0.446 18.562 19.000 0.013 0.000 0.853 88 A HN 0.173 nan 8.150 nan 0.000 0.450 89 E N -0.550 119.680 120.200 0.050 0.000 2.085 89 E HA -0.139 4.212 4.350 0.002 0.000 0.194 89 E C -0.129 176.505 176.600 0.057 0.000 0.994 89 E CA 1.792 58.224 56.400 0.054 0.000 0.801 89 E CB -1.373 28.363 29.700 0.061 0.000 0.743 89 E HN 0.563 nan 8.360 nan 0.000 0.453 90 P HA -0.071 nan 4.420 nan 0.000 0.218 90 P C 1.618 178.942 177.300 0.040 0.000 1.149 90 P CA 0.971 64.111 63.100 0.067 0.000 0.817 90 P CB 0.115 31.881 31.700 0.111 0.000 0.785 91 V N 0.386 120.320 119.914 0.033 0.000 2.878 91 V HA 0.058 4.179 4.120 0.002 0.000 0.250 91 V C 2.469 178.601 176.094 0.063 0.000 1.075 91 V CA 1.306 63.636 62.300 0.051 0.000 1.096 91 V CB -1.398 30.478 31.823 0.088 0.000 0.724 91 V HN 0.046 nan 8.190 nan 0.000 0.467 92 A N -0.233 122.618 122.820 0.052 0.000 2.263 92 A HA -0.081 4.240 4.320 0.002 0.000 0.205 92 A C 1.909 179.523 177.584 0.050 0.000 1.226 92 A CA 0.817 52.884 52.037 0.051 0.000 0.810 92 A CB -0.369 18.656 19.000 0.042 0.000 0.784 92 A HN 0.499 nan 8.150 nan 0.000 0.486 93 E N -1.372 118.858 120.200 0.051 0.000 2.250 93 E HA 0.010 4.361 4.350 0.002 0.000 0.192 93 E C 1.529 178.159 176.600 0.051 0.000 0.986 93 E CA 1.008 57.436 56.400 0.046 0.000 0.849 93 E CB 0.285 30.010 29.700 0.042 0.000 0.797 93 E HN 0.404 nan 8.360 nan 0.000 0.482 94 V N -0.286 119.665 119.914 0.063 0.000 3.562 94 V HA 0.374 4.495 4.120 0.002 0.000 0.270 94 V C -0.031 176.113 176.094 0.085 0.000 1.418 94 V CA 0.386 62.729 62.300 0.071 0.000 1.033 94 V CB 0.733 32.604 31.823 0.080 0.000 0.820 94 V HN 0.057 nan 8.190 nan 0.000 0.441 95 A N 0.386 123.258 122.820 0.086 0.000 2.269 95 A HA 0.396 4.717 4.320 0.002 0.000 0.302 95 A C 0.746 178.376 177.584 0.076 0.000 1.266 95 A CA -0.093 51.998 52.037 0.090 0.000 0.894 95 A CB 0.139 19.195 19.000 0.093 0.000 1.147 95 A HN 0.454 nan 8.150 nan 0.000 0.537 96 D N 1.510 121.957 120.400 0.079 0.000 2.183 96 D HA -0.027 4.614 4.640 0.002 0.000 0.203 96 D C -0.111 176.237 176.300 0.079 0.000 0.969 96 D CA 1.576 55.622 54.000 0.076 0.000 0.842 96 D CB 0.180 41.028 40.800 0.079 0.000 0.957 96 D HN 0.500 nan 8.370 nan 0.000 0.484 97 I N 1.705 122.318 120.570 0.073 0.000 2.439 97 I HA 0.135 4.306 4.170 0.002 0.000 0.285 97 I C -0.356 175.793 176.117 0.054 0.000 1.021 97 I CA -0.593 60.751 61.300 0.073 0.000 1.091 97 I CB 2.238 40.266 38.000 0.048 0.000 1.242 97 I HN -0.233 nan 8.210 nan 0.000 0.439 98 I N 5.330 125.930 120.570 0.050 0.000 2.371 98 I HA 0.252 4.423 4.170 0.002 0.000 0.290 98 I C 0.300 176.416 176.117 -0.002 0.000 1.028 98 I CA -0.139 61.175 61.300 0.022 0.000 1.345 98 I CB 0.908 38.919 38.000 0.017 0.000 1.407 98 I HN 0.691 nan 8.210 nan 0.000 0.501 99 Q N 5.988 125.764 119.800 -0.040 0.000 2.256 99 Q HA 0.447 4.789 4.340 0.002 0.000 0.257 99 Q C -1.175 174.743 176.000 -0.136 0.000 0.936 99 Q CA -0.733 55.024 55.803 -0.076 0.000 0.903 99 Q CB 1.690 30.383 28.738 -0.076 0.000 1.263 99 Q HN 0.406 nan 8.270 nan 0.000 0.440 100 I N 5.990 126.482 120.570 -0.130 0.000 2.321 100 I HA 0.358 4.529 4.170 0.002 0.000 0.291 100 I C -2.183 173.819 176.117 -0.192 0.000 0.998 100 I CA -2.747 58.464 61.300 -0.148 0.000 1.227 100 I CB 0.694 38.638 38.000 -0.093 0.000 1.368 100 I HN 0.517 nan 8.210 nan 0.000 0.466 101 P HA 0.078 nan 4.420 nan 0.000 0.269 101 P C 0.654 177.817 177.300 -0.228 0.000 1.217 101 P CA 0.086 63.030 63.100 -0.260 0.000 0.783 101 P CB 0.890 32.453 31.700 -0.229 0.000 0.898 102 A N 1.932 124.542 122.820 -0.349 0.000 1.873 102 A HA -0.222 4.099 4.320 0.002 0.000 0.218 102 A C 1.686 179.246 177.584 -0.039 0.000 1.193 102 A CA 1.853 53.701 52.037 -0.314 0.000 0.629 102 A CB -1.718 16.992 19.000 -0.483 0.000 0.826 102 A HN 0.521 nan 8.150 nan 0.000 0.447 103 F N -0.240 119.739 119.950 0.049 0.000 2.365 103 F HA 0.029 4.556 4.527 0.001 0.000 0.300 103 F C 1.687 177.587 175.800 0.167 0.000 1.090 103 F CA 0.400 58.520 58.000 0.200 0.000 1.408 103 F CB -0.626 38.431 39.000 0.095 0.000 1.060 103 F HN 0.102 nan 8.300 nan 0.000 0.534 104 L N -0.652 120.707 121.223 0.226 0.000 2.640 104 L HA 0.060 4.401 4.340 0.002 0.000 0.230 104 L C 2.057 178.984 176.870 0.094 0.000 1.123 104 L CA 0.043 54.964 54.840 0.134 0.000 0.900 104 L CB -0.760 41.333 42.059 0.057 0.000 1.146 104 L HN 0.246 nan 8.230 nan 0.000 0.484 105 C N -0.885 118.470 119.300 0.091 0.000 2.402 105 C HA -0.080 4.381 4.460 0.002 0.000 0.301 105 C C 2.119 177.148 174.990 0.064 0.000 1.455 105 C CA 0.234 59.270 59.018 0.031 0.000 1.787 105 C CB -1.314 26.395 27.740 -0.051 0.000 1.726 105 C HN 0.483 nan 8.230 nan 0.000 0.565 106 R N -0.401 120.176 120.500 0.129 0.000 2.476 106 R HA 0.146 4.487 4.340 0.002 0.000 0.276 106 R C 0.088 176.421 176.300 0.055 0.000 0.941 106 R CA -0.138 56.020 56.100 0.097 0.000 1.088 106 R CB 0.069 30.460 30.300 0.151 0.000 1.216 106 R HN 0.507 nan 8.270 nan 0.000 0.533 107 Q N 1.274 121.105 119.800 0.053 0.000 2.452 107 Q HA 0.075 4.416 4.340 0.002 0.000 0.230 107 Q C 0.685 176.702 176.000 0.029 0.000 1.180 107 Q CA 0.323 56.148 55.803 0.036 0.000 0.914 107 Q CB 0.975 29.737 28.738 0.040 0.000 1.408 107 Q HN 0.118 nan 8.270 nan 0.000 0.520 108 T N 1.350 115.919 114.554 0.025 0.000 2.624 108 T HA -0.216 4.135 4.350 0.002 0.000 0.266 108 T C 0.937 175.662 174.700 0.042 0.000 1.050 108 T CA 1.931 64.048 62.100 0.029 0.000 1.163 108 T CB 0.027 68.907 68.868 0.021 0.000 0.861 108 T HN 0.505 nan 8.240 nan 0.000 0.443 109 D N 0.658 121.084 120.400 0.043 0.000 2.218 109 D HA -0.027 4.614 4.640 0.002 0.000 0.204 109 D C 1.969 178.293 176.300 0.041 0.000 0.976 109 D CA 0.509 54.539 54.000 0.050 0.000 0.853 109 D CB -0.301 40.531 40.800 0.054 0.000 0.939 109 D HN 0.222 nan 8.370 nan 0.000 0.481 110 L N 0.320 121.560 121.223 0.028 0.000 2.240 110 L HA 0.015 4.356 4.340 0.002 0.000 0.211 110 L C 2.050 178.923 176.870 0.005 0.000 1.106 110 L CA 0.926 55.770 54.840 0.008 0.000 0.793 110 L CB -0.148 41.908 42.059 -0.005 0.000 0.927 110 L HN -0.042 nan 8.230 nan 0.000 0.446 111 L N -1.660 119.573 121.223 0.018 0.000 2.095 111 L HA -0.134 4.207 4.340 0.002 0.000 0.204 111 L C 2.315 179.207 176.870 0.036 0.000 1.080 111 L CA 0.922 55.774 54.840 0.021 0.000 0.759 111 L CB -0.378 41.696 42.059 0.026 0.000 0.914 111 L HN 0.223 nan 8.230 nan 0.000 0.439 112 L N -0.414 120.842 121.223 0.055 0.000 2.141 112 L HA -0.131 4.210 4.340 0.002 0.000 0.209 112 L C 2.776 179.671 176.870 0.041 0.000 1.094 112 L CA 0.934 55.814 54.840 0.066 0.000 0.763 112 L CB -0.637 41.481 42.059 0.097 0.000 0.908 112 L HN 0.220 nan 8.230 nan 0.000 0.437 113 A N -0.094 122.748 122.820 0.037 0.000 2.015 113 A HA -0.044 4.277 4.320 0.002 0.000 0.219 113 A C 2.448 180.044 177.584 0.021 0.000 1.163 113 A CA 1.519 53.574 52.037 0.031 0.000 0.646 113 A CB -0.410 18.610 19.000 0.033 0.000 0.806 113 A HN 0.386 nan 8.150 nan 0.000 0.448 114 A N -0.520 122.309 122.820 0.014 0.000 1.975 114 A HA 0.410 4.731 4.320 0.002 0.000 0.215 114 A C 2.366 179.960 177.584 0.017 0.000 1.170 114 A CA 1.324 53.368 52.037 0.011 0.000 0.656 114 A CB -0.685 18.315 19.000 0.001 0.000 0.821 114 A HN 0.878 nan 8.150 nan 0.000 0.449 115 A N 0.268 123.099 122.820 0.018 0.000 1.969 115 A HA -0.087 4.234 4.320 0.002 0.000 0.218 115 A C 2.017 179.604 177.584 0.005 0.000 1.169 115 A CA 2.013 54.058 52.037 0.014 0.000 0.635 115 A CB -0.370 18.640 19.000 0.017 0.000 0.810 115 A HN 0.507 nan 8.150 nan 0.000 0.445 116 K N 0.334 120.737 120.400 0.006 0.000 2.009 116 K HA -0.165 4.156 4.320 0.002 0.000 0.210 116 K C 1.945 178.549 176.600 0.008 0.000 1.049 116 K CA 2.303 58.591 56.287 0.001 0.000 0.929 116 K CB -0.725 31.780 32.500 0.009 0.000 0.714 116 K HN 0.510 nan 8.250 nan 0.000 0.440 117 T N -2.338 112.226 114.554 0.017 0.000 3.026 117 T HA -0.064 4.287 4.350 0.002 0.000 0.271 117 T C 1.435 176.148 174.700 0.021 0.000 1.149 117 T CA 1.098 63.212 62.100 0.022 0.000 1.088 117 T CB -1.053 67.832 68.868 0.028 0.000 0.857 117 T HN 0.537 nan 8.240 nan 0.000 0.551 118 G N 1.237 110.046 108.800 0.016 0.000 2.180 118 G HA2 -0.297 3.664 3.960 0.002 0.000 0.263 118 G HA3 -0.297 3.664 3.960 0.002 0.000 0.263 118 G C 0.428 175.343 174.900 0.026 0.000 0.989 118 G CA 0.344 45.453 45.100 0.016 0.000 0.692 118 G HN 0.632 nan 8.290 nan 0.000 0.526 119 R N 0.032 120.552 120.500 0.033 0.000 2.571 119 R HA 0.702 5.043 4.340 0.002 0.000 0.259 119 R C 0.756 177.089 176.300 0.055 0.000 1.226 119 R CA 0.126 56.254 56.100 0.046 0.000 1.157 119 R CB -0.009 30.320 30.300 0.050 0.000 1.220 119 R HN 0.607 nan 8.270 nan 0.000 0.605 120 A N 0.802 123.671 122.820 0.081 0.000 2.328 120 A HA 0.410 4.731 4.320 0.002 0.000 0.284 120 A C -0.359 177.300 177.584 0.125 0.000 1.160 120 A CA -0.454 51.655 52.037 0.120 0.000 0.818 120 A CB 0.541 19.660 19.000 0.198 0.000 1.087 120 A HN 0.292 nan 8.150 nan 0.000 0.504 121 V N 3.734 123.720 119.914 0.121 0.000 2.384 121 V HA 0.275 4.396 4.120 0.002 0.000 0.287 121 V C -0.209 175.978 176.094 0.155 0.000 1.020 121 V CA -0.756 61.603 62.300 0.099 0.000 0.850 121 V CB 1.363 33.215 31.823 0.048 0.000 0.987 121 V HN 0.922 nan 8.190 nan 0.000 0.436 122 N N 4.366 123.142 118.700 0.127 0.000 2.424 122 N HA 0.450 5.191 4.740 0.002 0.000 0.271 122 N C -1.013 174.501 175.510 0.007 0.000 0.985 122 N CA -0.265 52.856 53.050 0.118 0.000 0.921 122 N CB 1.787 40.291 38.487 0.029 0.000 1.149 122 N HN 0.367 nan 8.380 nan 0.000 0.492 123 V N 4.314 124.227 119.914 -0.001 0.000 2.350 123 V HA 0.328 4.449 4.120 0.002 0.000 0.276 123 V C 0.230 176.250 176.094 -0.124 0.000 1.028 123 V CA -0.924 61.338 62.300 -0.064 0.000 0.860 123 V CB 1.013 32.809 31.823 -0.044 0.000 0.990 123 V HN 0.504 nan 8.190 nan 0.000 0.453 124 K N 3.861 124.146 120.400 -0.192 0.000 2.379 124 K HA 0.158 4.479 4.320 0.002 0.000 0.284 124 K C 0.109 176.563 176.600 -0.242 0.000 1.044 124 K CA -0.096 56.032 56.287 -0.266 0.000 0.974 124 K CB 0.685 32.977 32.500 -0.345 0.000 0.962 124 K HN 0.642 nan 8.250 nan 0.000 0.474 125 K N 1.759 122.014 120.400 -0.242 0.000 2.383 125 K HA 0.116 4.437 4.320 0.002 0.000 0.286 125 K C 0.293 176.676 176.600 -0.362 0.000 1.051 125 K CA -0.180 55.949 56.287 -0.263 0.000 0.974 125 K CB 0.452 32.820 32.500 -0.219 0.000 0.968 125 K HN 0.683 nan 8.250 nan 0.000 0.475 126 G N 3.171 111.660 108.800 -0.517 0.000 2.484 126 G HA2 -0.092 3.869 3.960 0.002 0.000 0.235 126 G HA3 -0.092 3.869 3.960 0.002 0.000 0.235 126 G C 0.142 174.631 174.900 -0.685 0.000 1.282 126 G CA -0.409 44.212 45.100 -0.797 0.000 0.857 126 G HN 0.814 nan 8.290 nan 0.000 0.571 127 Q N 0.633 120.227 119.800 -0.344 0.000 2.500 127 Q HA -0.020 4.321 4.340 0.002 0.000 0.213 127 Q C 1.404 177.362 176.000 -0.070 0.000 0.974 127 Q CA 1.125 56.852 55.803 -0.126 0.000 0.918 127 Q CB -0.172 28.613 28.738 0.077 0.000 0.980 127 Q HN 0.808 nan 8.270 nan 0.000 0.505 128 F N -3.189 116.769 119.950 0.013 0.000 2.678 128 F HA 0.406 4.934 4.527 0.002 0.000 0.305 128 F C 0.049 175.825 175.800 -0.039 0.000 1.090 128 F CA -0.954 57.043 58.000 -0.005 0.000 1.272 128 F CB 0.149 39.153 39.000 0.006 0.000 1.060 128 F HN -0.138 nan 8.300 nan 0.000 0.576 129 L N 1.878 122.861 121.223 -0.400 0.000 2.322 129 L HA 0.795 5.136 4.340 0.002 0.000 0.279 129 L C 0.198 176.896 176.870 -0.286 0.000 1.036 129 L CA -1.126 53.543 54.840 -0.286 0.000 0.807 129 L CB 1.351 43.153 42.059 -0.430 0.000 1.226 129 L HN 0.210 nan 8.230 nan 0.000 0.433 130 A N 5.408 128.034 122.820 -0.323 0.000 2.322 130 A HA 0.551 4.872 4.320 0.002 0.000 0.269 130 A C -1.871 175.286 177.584 -0.713 0.000 1.094 130 A CA -1.064 50.588 52.037 -0.642 0.000 0.807 130 A CB -0.087 18.394 19.000 -0.865 0.000 1.047 130 A HN 0.740 nan 8.150 nan 0.000 0.487 131 P HA -0.191 nan 4.420 nan 0.000 0.214 131 P C 1.018 178.251 177.300 -0.113 0.000 1.163 131 P CA 2.237 65.100 63.100 -0.396 0.000 0.889 131 P CB -0.166 31.349 31.700 -0.309 0.000 0.790 132 W N -0.422 120.988 121.300 0.183 0.000 2.525 132 W HA -0.017 4.644 4.660 0.002 0.000 0.259 132 W C 0.975 177.527 176.519 0.056 0.000 1.253 132 W CA 0.655 58.156 57.345 0.260 0.000 1.262 132 W CB -1.873 27.713 29.460 0.209 0.000 1.122 132 W HN -0.096 nan 8.180 nan 0.000 0.607 133 D N 0.852 121.249 120.400 -0.006 0.000 2.348 133 D HA -0.114 4.527 4.640 0.002 0.000 0.216 133 D C 2.062 178.294 176.300 -0.113 0.000 0.970 133 D CA 1.900 55.889 54.000 -0.017 0.000 0.889 133 D CB -0.422 40.353 40.800 -0.042 0.000 0.912 133 D HN 0.384 nan 8.370 nan 0.000 0.524 134 T N -1.855 112.628 114.554 -0.118 0.000 3.072 134 T HA -0.051 4.300 4.350 0.002 0.000 0.266 134 T C 1.705 176.165 174.700 -0.400 0.000 1.127 134 T CA 0.438 62.447 62.100 -0.151 0.000 1.107 134 T CB 0.224 69.091 68.868 -0.002 0.000 0.910 134 T HN 0.069 nan 8.240 nan 0.000 0.513 135 K N 1.496 121.454 120.400 -0.738 0.000 2.009 135 K HA -0.173 4.148 4.320 0.002 0.000 0.210 135 K C 2.036 178.278 176.600 -0.598 0.000 1.049 135 K CA 1.675 57.193 56.287 -1.283 0.000 0.929 135 K CB -0.219 31.446 32.500 -1.391 0.000 0.714 135 K HN 0.211 nan 8.250 nan 0.000 0.440 136 N N 0.554 119.038 118.700 -0.359 0.000 2.149 136 N HA -0.142 4.599 4.740 0.002 0.000 0.188 136 N C 1.753 177.165 175.510 -0.164 0.000 1.019 136 N CA 1.101 54.025 53.050 -0.211 0.000 0.857 136 N CB -0.355 38.050 38.487 -0.136 0.000 0.997 136 N HN 0.031 nan 8.380 nan 0.000 0.426 137 V N 0.557 120.373 119.914 -0.164 0.000 2.490 137 V HA -0.143 3.978 4.120 0.002 0.000 0.250 137 V C 2.211 178.252 176.094 -0.089 0.000 1.061 137 V CA 1.085 63.324 62.300 -0.102 0.000 1.064 137 V CB -0.330 31.439 31.823 -0.090 0.000 0.670 137 V HN 0.095 nan 8.190 nan 0.000 0.461 138 V N -0.407 119.422 119.914 -0.141 0.000 2.649 138 V HA -0.137 3.984 4.120 0.002 0.000 0.248 138 V C 2.307 178.368 176.094 -0.056 0.000 1.054 138 V CA 1.621 63.871 62.300 -0.083 0.000 1.073 138 V CB -0.339 31.433 31.823 -0.086 0.000 0.699 138 V HN 0.624 nan 8.190 nan 0.000 0.463 139 E N 0.405 120.548 120.200 -0.095 0.000 2.204 139 E HA -0.197 4.154 4.350 0.002 0.000 0.194 139 E C 2.137 178.741 176.600 0.007 0.000 0.989 139 E CA 0.929 57.301 56.400 -0.048 0.000 0.824 139 E CB 0.083 29.727 29.700 -0.093 0.000 0.756 139 E HN 0.556 nan 8.360 nan 0.000 0.477 140 K N -0.026 120.371 120.400 -0.005 0.000 2.076 140 K HA -0.021 4.300 4.320 0.002 0.000 0.204 140 K C 2.144 178.812 176.600 0.113 0.000 1.051 140 K CA 0.724 57.039 56.287 0.046 0.000 0.949 140 K CB 0.076 32.582 32.500 0.010 0.000 0.726 140 K HN 0.184 nan 8.250 nan 0.000 0.443 141 L N 0.976 122.234 121.223 0.059 0.000 2.109 141 L HA -0.154 4.187 4.340 0.002 0.000 0.207 141 L C 2.200 179.107 176.870 0.062 0.000 1.086 141 L CA 1.195 56.067 54.840 0.054 0.000 0.760 141 L CB -0.259 41.815 42.059 0.024 0.000 0.910 141 L HN 0.115 nan 8.230 nan 0.000 0.437 142 K N -0.291 120.151 120.400 0.070 0.000 2.002 142 K HA -0.212 4.109 4.320 0.002 0.000 0.209 142 K C 2.086 178.743 176.600 0.096 0.000 1.048 142 K CA 1.613 57.940 56.287 0.067 0.000 0.930 142 K CB -0.342 32.199 32.500 0.068 0.000 0.714 142 K HN 0.060 nan 8.250 nan 0.000 0.438 143 F N 1.427 121.370 119.950 -0.011 0.000 2.120 143 F HA -0.140 4.388 4.527 0.002 0.000 0.300 143 F C 1.868 177.666 175.800 -0.003 0.000 1.095 143 F CA 1.808 59.804 58.000 -0.007 0.000 1.249 143 F CB -0.517 38.477 39.000 -0.010 0.000 0.995 143 F HN 0.012 nan 8.300 nan 0.000 0.480 144 G N -1.255 107.574 108.800 0.050 0.000 2.848 144 G HA2 0.273 4.234 3.960 0.002 0.000 0.208 144 G HA3 0.273 4.234 3.960 0.002 0.000 0.208 144 G C 1.315 176.171 174.900 -0.072 0.000 1.152 144 G CA 0.369 45.442 45.100 -0.045 0.000 0.789 144 G HN 1.045 nan 8.290 nan 0.000 0.531 145 G N -1.443 107.315 108.800 -0.070 0.000 2.157 145 G HA2 0.114 4.075 3.960 0.002 0.000 0.239 145 G HA3 0.114 4.075 3.960 0.002 0.000 0.239 145 G C 0.582 175.470 174.900 -0.019 0.000 0.982 145 G CA 0.200 45.268 45.100 -0.053 0.000 0.650 145 G HN 1.340 nan 8.290 nan 0.000 0.527 146 A N -0.161 122.657 122.820 -0.003 0.000 2.483 146 A HA 0.641 4.962 4.320 0.002 0.000 0.238 146 A C 1.330 178.912 177.584 -0.003 0.000 1.070 146 A CA 1.493 53.531 52.037 0.003 0.000 0.770 146 A CB 0.701 19.707 19.000 0.010 0.000 1.008 146 A HN 0.319 nan 8.150 nan 0.000 0.497 147 K N 0.411 120.807 120.400 -0.007 0.000 2.410 147 K HA 0.125 4.446 4.320 0.002 0.000 0.204 147 K C 0.119 176.696 176.600 -0.038 0.000 1.268 147 K CA 0.699 56.978 56.287 -0.014 0.000 0.896 147 K CB 0.272 32.770 32.500 -0.005 0.000 1.401 147 K HN 0.814 nan 8.250 nan 0.000 0.479 148 E N 2.157 122.331 120.200 -0.043 0.000 2.035 148 E HA 0.235 4.586 4.350 0.002 0.000 0.271 148 E C -0.874 175.629 176.600 -0.161 0.000 0.953 148 E CA -0.393 55.939 56.400 -0.113 0.000 0.777 148 E CB 0.443 30.117 29.700 -0.043 0.000 1.104 148 E HN 0.055 nan 8.360 nan 0.000 0.408 149 I N 4.192 124.610 120.570 -0.253 0.000 2.562 149 I HA 0.374 4.545 4.170 0.002 0.000 0.301 149 I C -0.618 175.268 176.117 -0.384 0.000 1.003 149 I CA -0.832 60.352 61.300 -0.193 0.000 1.127 149 I CB 0.948 38.906 38.000 -0.070 0.000 1.304 149 I HN 0.504 nan 8.210 nan 0.000 0.446 150 Y N 4.462 124.770 120.300 0.012 0.000 2.512 150 Y HA 0.601 5.152 4.550 0.002 0.000 0.348 150 Y C -0.419 175.477 175.900 -0.006 0.000 0.990 150 Y CA -0.719 57.383 58.100 0.003 0.000 1.033 150 Y CB 2.190 40.642 38.460 -0.013 0.000 1.259 150 Y HN 0.258 nan 8.280 nan 0.000 0.461 151 L N 2.514 123.838 121.223 0.168 0.000 2.356 151 L HA 0.609 4.950 4.340 0.002 0.000 0.277 151 L C -0.719 176.171 176.870 0.033 0.000 0.996 151 L CA -0.522 54.364 54.840 0.076 0.000 0.822 151 L CB 2.124 44.241 42.059 0.097 0.000 1.256 151 L HN 0.646 nan 8.230 nan 0.000 0.413 152 T N 1.257 115.779 114.554 -0.054 0.000 2.797 152 T HA 0.243 4.594 4.350 0.002 0.000 0.279 152 T C -0.419 174.194 174.700 -0.146 0.000 0.991 152 T CA -0.447 61.580 62.100 -0.122 0.000 0.979 152 T CB 1.706 70.417 68.868 -0.261 0.000 0.943 152 T HN 0.392 nan 8.240 nan 0.000 0.444 153 E N 2.568 122.713 120.200 -0.093 0.000 2.152 153 E HA 0.271 4.622 4.350 0.002 0.000 0.285 153 E C 0.513 177.008 176.600 -0.175 0.000 1.043 153 E CA -0.591 55.758 56.400 -0.085 0.000 0.839 153 E CB 0.390 30.119 29.700 0.048 0.000 1.069 153 E HN 0.661 nan 8.360 nan 0.000 0.399 154 R N 3.113 123.485 120.500 -0.213 0.000 2.616 154 R HA 0.517 4.858 4.340 0.002 0.000 0.427 154 R C 0.227 176.427 176.300 -0.167 0.000 1.030 154 R CA -0.222 55.735 56.100 -0.239 0.000 1.133 154 R CB 0.238 30.358 30.300 -0.300 0.000 1.444 154 R HN 0.587 nan 8.270 nan 0.000 0.578 155 G N 0.164 108.875 108.800 -0.148 0.000 2.629 155 G HA2 -0.074 3.887 3.960 0.002 0.000 0.686 155 G HA3 -0.074 3.887 3.960 0.002 0.000 0.686 155 G C -0.893 173.934 174.900 -0.122 0.000 1.232 155 G CA -0.519 44.506 45.100 -0.124 0.000 0.803 155 G HN 0.111 nan 8.290 nan 0.000 0.638 156 T N 0.881 115.380 114.554 -0.092 0.000 2.876 156 T HA 0.645 4.996 4.350 0.002 0.000 0.289 156 T C 0.461 175.181 174.700 0.034 0.000 1.014 156 T CA -0.057 62.008 62.100 -0.058 0.000 0.986 156 T CB 1.677 70.496 68.868 -0.081 0.000 1.021 156 T HN 0.855 nan 8.240 nan 0.000 0.458 157 T N 3.149 117.741 114.554 0.064 0.000 2.792 157 T HA 0.123 4.474 4.350 0.002 0.000 0.286 157 T C -0.705 174.095 174.700 0.167 0.000 0.970 157 T CA 0.508 62.676 62.100 0.113 0.000 1.187 157 T CB -0.555 68.380 68.868 0.111 0.000 0.915 157 T HN 0.394 nan 8.240 nan 0.000 0.529 158 F N 4.349 124.288 119.950 -0.018 0.000 2.564 158 F HA 0.528 5.056 4.527 0.002 0.000 0.368 158 F C 0.772 176.542 175.800 -0.050 0.000 1.127 158 F CA -0.123 57.854 58.000 -0.039 0.000 1.170 158 F CB -0.174 38.801 39.000 -0.042 0.000 1.397 158 F HN 0.908 nan 8.300 nan 0.000 0.493 159 G N 2.975 111.563 108.800 -0.354 0.000 2.697 159 G HA2 -0.296 3.665 3.960 0.002 0.000 0.240 159 G HA3 -0.296 3.665 3.960 0.002 0.000 0.240 159 G C -1.209 173.576 174.900 -0.190 0.000 1.346 159 G CA -0.566 44.273 45.100 -0.435 0.000 0.887 159 G HN 0.495 nan 8.290 nan 0.000 0.569 160 Y N 1.355 121.610 120.300 -0.075 0.000 2.319 160 Y HA 0.374 4.925 4.550 0.002 0.000 0.328 160 Y C 1.522 177.421 175.900 -0.002 0.000 1.133 160 Y CA -0.082 58.001 58.100 -0.029 0.000 1.265 160 Y CB 0.335 38.777 38.460 -0.030 0.000 1.218 160 Y HN 0.762 nan 8.280 nan 0.000 0.508 161 N N 1.300 120.117 118.700 0.196 0.000 2.725 161 N HA -0.302 4.439 4.740 0.002 0.000 0.251 161 N C -1.238 174.340 175.510 0.114 0.000 1.031 161 N CA 0.522 53.648 53.050 0.126 0.000 0.720 161 N CB -0.908 37.638 38.487 0.099 0.000 0.930 161 N HN 0.610 nan 8.380 nan 0.000 0.543 162 N N -0.084 118.689 118.700 0.123 0.000 2.636 162 N HA 0.592 5.333 4.740 0.002 0.000 0.261 162 N C -1.936 173.665 175.510 0.152 0.000 1.195 162 N CA -0.544 52.585 53.050 0.131 0.000 0.902 162 N CB 1.294 39.875 38.487 0.157 0.000 1.627 162 N HN 0.118 nan 8.380 nan 0.000 0.491 163 L N 1.225 122.514 121.223 0.110 0.000 2.388 163 L HA 0.769 5.110 4.340 0.002 0.000 0.264 163 L C -0.771 176.093 176.870 -0.010 0.000 0.998 163 L CA -1.254 53.629 54.840 0.071 0.000 0.817 163 L CB 2.104 44.178 42.059 0.026 0.000 1.338 163 L HN 0.345 nan 8.230 nan 0.000 0.414 164 V N 2.787 122.647 119.914 -0.090 0.000 2.735 164 V HA 0.533 4.654 4.120 0.002 0.000 0.310 164 V C -0.763 175.193 176.094 -0.230 0.000 1.061 164 V CA -0.508 61.642 62.300 -0.249 0.000 0.913 164 V CB 2.526 34.005 31.823 -0.573 0.000 1.005 164 V HN 0.421 nan 8.190 nan 0.000 0.428 165 V N 5.540 125.293 119.914 -0.267 0.000 2.334 165 V HA 0.312 4.433 4.120 0.002 0.000 0.267 165 V C -0.057 175.752 176.094 -0.475 0.000 1.040 165 V CA -0.382 61.669 62.300 -0.414 0.000 0.866 165 V CB 1.166 32.614 31.823 -0.625 0.000 1.019 165 V HN 0.919 nan 8.190 nan 0.000 0.468 166 D N 4.347 124.537 120.400 -0.350 0.000 2.374 166 D HA 0.160 4.801 4.640 0.002 0.000 0.240 166 D C 0.580 176.739 176.300 -0.236 0.000 1.229 166 D CA -0.277 53.591 54.000 -0.220 0.000 0.895 166 D CB 0.546 41.254 40.800 -0.154 0.000 1.046 166 D HN 0.409 nan 8.370 nan 0.000 0.498 167 F N 2.267 122.166 119.950 -0.084 0.000 2.805 167 F HA 0.087 4.615 4.527 0.002 0.000 0.301 167 F C 2.137 177.899 175.800 -0.063 0.000 1.196 167 F CA 0.249 58.196 58.000 -0.088 0.000 1.439 167 F CB 0.049 38.982 39.000 -0.112 0.000 1.117 167 F HN 0.287 nan 8.300 nan 0.000 0.581 168 R N -0.690 119.857 120.500 0.080 0.000 2.200 168 R HA -0.066 4.275 4.340 0.002 0.000 0.208 168 R C 2.504 178.829 176.300 0.042 0.000 1.033 168 R CA 1.051 57.193 56.100 0.069 0.000 1.000 168 R CB -0.267 30.081 30.300 0.080 0.000 0.906 168 R HN 0.325 nan 8.270 nan 0.000 0.462 169 S N 0.982 116.677 115.700 -0.008 0.000 2.368 169 S HA -0.153 4.318 4.470 0.002 0.000 0.225 169 S C 1.873 176.467 174.600 -0.009 0.000 1.030 169 S CA 0.834 59.017 58.200 -0.029 0.000 0.999 169 S CB -0.304 62.841 63.200 -0.092 0.000 0.844 169 S HN 0.038 nan 8.310 nan 0.000 0.459 170 L N 3.049 124.275 121.223 0.006 0.000 1.963 170 L HA -0.066 4.276 4.340 0.002 0.000 0.220 170 L C -0.277 176.571 176.870 -0.036 0.000 1.076 170 L CA 2.419 57.262 54.840 0.005 0.000 0.772 170 L CB -1.774 40.310 42.059 0.041 0.000 0.892 170 L HN 0.291 nan 8.230 nan 0.000 0.435 171 P HA -0.150 nan 4.420 nan 0.000 0.218 171 P C 1.986 179.216 177.300 -0.117 0.000 1.149 171 P CA 1.366 64.424 63.100 -0.070 0.000 0.817 171 P CB -0.013 31.664 31.700 -0.037 0.000 0.785 172 I N -0.147 120.381 120.570 -0.069 0.000 2.113 172 I HA -0.196 3.975 4.170 0.002 0.000 0.238 172 I C 2.676 178.617 176.117 -0.294 0.000 1.070 172 I CA 1.707 62.952 61.300 -0.091 0.000 1.332 172 I CB -1.362 36.705 38.000 0.112 0.000 1.044 172 I HN -0.020 nan 8.210 nan 0.000 0.402 173 M N -0.022 119.505 119.600 -0.121 0.000 2.213 173 M HA -0.206 4.275 4.480 0.002 0.000 0.263 173 M C 2.126 178.224 176.300 -0.336 0.000 1.062 173 M CA 1.295 56.552 55.300 -0.072 0.000 1.105 173 M CB -0.496 32.176 32.600 0.119 0.000 1.385 173 M HN 0.113 nan 8.290 nan 0.000 0.417 174 K N 0.784 121.030 120.400 -0.258 0.000 2.442 174 K HA -0.172 4.149 4.320 0.002 0.000 0.199 174 K C 1.643 178.045 176.600 -0.330 0.000 1.044 174 K CA 1.049 57.209 56.287 -0.212 0.000 0.941 174 K CB 0.067 32.482 32.500 -0.142 0.000 0.759 174 K HN 0.436 nan 8.250 nan 0.000 0.472 175 Q N -1.073 118.329 119.800 -0.663 0.000 2.437 175 Q HA -0.132 4.209 4.340 0.002 0.000 0.210 175 Q C 0.058 175.792 176.000 -0.444 0.000 0.972 175 Q CA 1.181 56.572 55.803 -0.686 0.000 0.903 175 Q CB 0.175 28.270 28.738 -1.073 0.000 0.967 175 Q HN 0.581 nan 8.270 nan 0.000 0.486 176 W N -3.092 118.214 121.300 0.009 0.000 1.213 176 W HA 0.673 5.334 4.660 0.002 0.000 0.194 176 W C -0.503 176.005 176.519 -0.018 0.000 0.748 176 W CA -0.501 56.844 57.345 0.000 0.000 0.971 176 W CB -0.180 29.286 29.460 0.010 0.000 0.862 176 W HN -0.124 nan 8.180 nan 0.000 0.427 177 A N 0.765 123.695 122.820 0.183 0.000 2.590 177 A HA 0.566 4.887 4.320 0.002 0.000 0.294 177 A C -0.806 176.795 177.584 0.028 0.000 1.046 177 A CA -1.168 50.934 52.037 0.108 0.000 0.684 177 A CB 1.030 20.140 19.000 0.183 0.000 1.279 177 A HN 0.049 nan 8.150 nan 0.000 0.415 178 K N 0.413 120.788 120.400 -0.041 0.000 2.295 178 K HA 0.484 4.805 4.320 0.002 0.000 0.270 178 K C -0.650 176.021 176.600 0.119 0.000 1.011 178 K CA -0.204 56.090 56.287 0.012 0.000 0.953 178 K CB 1.033 33.502 32.500 -0.051 0.000 0.956 178 K HN 0.387 nan 8.250 nan 0.000 0.477 179 V N 4.264 124.245 119.914 0.113 0.000 2.495 179 V HA 0.356 4.477 4.120 0.002 0.000 0.298 179 V C -0.246 175.904 176.094 0.093 0.000 1.031 179 V CA -0.920 61.441 62.300 0.102 0.000 0.871 179 V CB 1.484 33.338 31.823 0.050 0.000 0.988 179 V HN 0.555 nan 8.190 nan 0.000 0.432 180 I N 4.135 124.749 120.570 0.074 0.000 2.530 180 I HA 0.413 4.584 4.170 0.002 0.000 0.297 180 I C -0.867 175.294 176.117 0.073 0.000 1.011 180 I CA -0.878 60.438 61.300 0.027 0.000 1.107 180 I CB 1.723 39.693 38.000 -0.050 0.000 1.285 180 I HN 0.703 nan 8.210 nan 0.000 0.436 181 Y N 4.544 124.842 120.300 -0.003 0.000 2.328 181 Y HA 0.335 4.886 4.550 0.002 0.000 0.337 181 Y C -0.014 175.909 175.900 0.038 0.000 0.966 181 Y CA -0.843 57.263 58.100 0.010 0.000 1.136 181 Y CB 0.932 39.441 38.460 0.082 0.000 1.170 181 Y HN 0.531 nan 8.280 nan 0.000 0.470 182 D N 5.389 125.367 120.400 -0.702 0.000 2.402 182 D HA 0.180 4.821 4.640 0.002 0.000 0.235 182 D C 0.738 176.523 176.300 -0.858 0.000 1.226 182 D CA 0.475 54.132 54.000 -0.572 0.000 0.918 182 D CB 1.154 41.640 40.800 -0.523 0.000 1.043 182 D HN 0.847 nan 8.370 nan 0.000 0.506 183 A N 2.952 125.444 122.820 -0.546 0.000 2.067 183 A HA -0.131 4.190 4.320 0.002 0.000 0.219 183 A C 1.976 179.507 177.584 -0.089 0.000 1.158 183 A CA 1.818 53.702 52.037 -0.257 0.000 0.661 183 A CB -0.227 18.833 19.000 0.100 0.000 0.801 183 A HN 0.615 nan 8.150 nan 0.000 0.452 184 T N -4.299 110.182 114.554 -0.122 0.000 3.033 184 T HA 0.039 4.390 4.350 0.002 0.000 0.248 184 T C 1.645 176.231 174.700 -0.189 0.000 1.040 184 T CA 1.161 63.171 62.100 -0.150 0.000 1.133 184 T CB -0.526 68.203 68.868 -0.232 0.000 0.895 184 T HN 0.592 nan 8.240 nan 0.000 0.465 185 H N 1.064 120.087 119.070 -0.079 0.000 2.512 185 H HA 0.305 4.862 4.556 0.002 0.000 0.279 185 H C 2.214 177.475 175.328 -0.111 0.000 0.999 185 H CA 0.824 56.809 56.048 -0.106 0.000 1.283 185 H CB 0.166 29.819 29.762 -0.181 0.000 1.421 185 H HN 0.295 nan 8.280 nan 0.000 0.554 186 S N 0.334 116.005 115.700 -0.048 0.000 2.555 186 S HA -0.074 4.397 4.470 0.002 0.000 0.230 186 S C 1.822 176.438 174.600 0.028 0.000 0.978 186 S CA 1.010 59.188 58.200 -0.037 0.000 0.934 186 S CB 0.041 63.209 63.200 -0.054 0.000 0.766 186 S HN 0.442 nan 8.310 nan 0.000 0.533 187 V N -0.381 119.565 119.914 0.054 0.000 3.528 187 V HA 0.240 4.361 4.120 0.002 0.000 0.294 187 V C 0.471 176.614 176.094 0.082 0.000 1.404 187 V CA -0.572 61.780 62.300 0.086 0.000 1.065 187 V CB -0.736 31.183 31.823 0.161 0.000 0.904 187 V HN 0.485 nan 8.190 nan 0.000 0.435 188 Q N 1.509 121.352 119.800 0.071 0.000 2.394 188 Q HA 0.506 4.847 4.340 0.002 0.000 0.248 188 Q C -0.689 175.357 176.000 0.077 0.000 0.992 188 Q CA -0.363 55.488 55.803 0.080 0.000 0.888 188 Q CB 1.279 30.078 28.738 0.101 0.000 1.257 188 Q HN 0.533 nan 8.270 nan 0.000 0.462 189 L N 2.762 124.033 121.223 0.080 0.000 2.313 189 L HA 0.402 4.744 4.340 0.002 0.000 0.273 189 L C -2.247 174.672 176.870 0.082 0.000 1.028 189 L CA -2.376 52.512 54.840 0.081 0.000 0.871 189 L CB 1.129 43.235 42.059 0.078 0.000 1.242 189 L HN 0.511 nan 8.230 nan 0.000 0.434 190 P HA 0.039 nan 4.420 nan 0.000 0.256 190 P C 0.590 177.938 177.300 0.079 0.000 1.173 190 P CA 0.885 64.043 63.100 0.098 0.000 0.768 190 P CB 0.517 32.291 31.700 0.122 0.000 0.758 199 G N -0.513 108.332 108.800 0.074 0.000 2.489 199 G HA2 0.624 4.585 3.960 0.002 0.000 0.291 199 G HA3 0.624 4.585 3.960 0.002 0.000 0.291 199 G C -1.020 173.949 174.900 0.115 0.000 1.487 199 G CA -0.822 44.332 45.100 0.090 0.000 0.795 199 G HN 0.744 nan 8.290 nan 0.000 0.513 200 M N 2.177 121.879 119.600 0.170 0.000 1.999 200 M HA 0.244 4.725 4.480 0.002 0.000 0.299 200 M C 1.441 177.864 176.300 0.205 0.000 0.900 200 M CA -0.804 54.638 55.300 0.236 0.000 0.904 200 M CB 2.030 34.917 32.600 0.478 0.000 1.477 200 M HN 0.782 nan 8.290 nan 0.000 0.403 201 R N 1.824 122.374 120.500 0.083 0.000 2.152 201 R HA -0.117 4.224 4.340 0.002 0.000 0.232 201 R C 1.144 177.441 176.300 -0.005 0.000 1.117 201 R CA 1.624 57.752 56.100 0.048 0.000 0.981 201 R CB -0.307 30.003 30.300 0.016 0.000 0.870 201 R HN 0.697 nan 8.270 nan 0.000 0.451 202 E N 0.796 120.908 120.200 -0.146 0.000 2.401 202 E HA -0.163 4.188 4.350 0.002 0.000 0.199 202 E C 0.694 177.047 176.600 -0.412 0.000 1.023 202 E CA 0.852 57.063 56.400 -0.316 0.000 0.859 202 E CB -0.231 29.173 29.700 -0.493 0.000 0.780 202 E HN 0.483 nan 8.360 nan 0.000 0.523 203 F N 0.378 120.379 119.950 0.086 0.000 2.721 203 F HA 0.334 4.862 4.527 0.002 0.000 0.301 203 F C 2.036 177.917 175.800 0.135 0.000 1.096 203 F CA -0.534 57.523 58.000 0.094 0.000 1.308 203 F CB -0.063 38.985 39.000 0.081 0.000 1.086 203 F HN -0.118 nan 8.300 nan 0.000 0.587 204 I N -0.499 120.231 120.570 0.267 0.000 2.127 204 I HA -0.348 3.823 4.170 0.002 0.000 0.241 204 I C 2.503 178.820 176.117 0.333 0.000 1.075 204 I CA 1.523 62.978 61.300 0.259 0.000 1.334 204 I CB -0.412 37.687 38.000 0.165 0.000 1.040 204 I HN 0.094 nan 8.210 nan 0.000 0.405 205 F N 2.247 122.257 119.950 0.101 0.000 2.075 205 F HA -0.065 4.464 4.527 0.002 0.000 0.297 205 F C -0.520 175.334 175.800 0.091 0.000 1.113 205 F CA 1.027 59.077 58.000 0.082 0.000 1.218 205 F CB -2.157 36.865 39.000 0.037 0.000 0.984 205 F HN -0.043 nan 8.300 nan 0.000 0.472 206 P HA -0.226 nan 4.420 nan 0.000 0.216 206 P C 2.209 179.489 177.300 -0.035 0.000 1.157 206 P CA 2.102 65.133 63.100 -0.116 0.000 0.880 206 P CB -0.189 31.530 31.700 0.033 0.000 0.791 207 L N -1.800 119.505 121.223 0.137 0.000 2.275 207 L HA -0.124 4.217 4.340 0.002 0.000 0.215 207 L C 2.322 179.249 176.870 0.095 0.000 1.119 207 L CA 1.054 56.002 54.840 0.180 0.000 0.790 207 L CB -0.713 41.571 42.059 0.374 0.000 0.919 207 L HN -0.004 nan 8.230 nan 0.000 0.443 208 I N -0.410 120.284 120.570 0.207 0.000 2.252 208 I HA -0.238 3.933 4.170 0.002 0.000 0.245 208 I C 2.678 178.823 176.117 0.046 0.000 1.102 208 I CA 1.081 62.523 61.300 0.236 0.000 1.385 208 I CB -0.346 37.886 38.000 0.386 0.000 1.064 208 I HN 0.213 nan 8.210 nan 0.000 0.414 209 R N 1.176 121.642 120.500 -0.057 0.000 2.105 209 R HA -0.130 4.211 4.340 0.002 0.000 0.239 209 R C 2.443 178.628 176.300 -0.192 0.000 1.135 209 R CA 1.496 57.512 56.100 -0.140 0.000 0.967 209 R CB -0.570 29.560 30.300 -0.282 0.000 0.861 209 R HN 0.365 nan 8.270 nan 0.000 0.442 210 A N 1.474 124.119 122.820 -0.291 0.000 1.933 210 A HA -0.065 4.256 4.320 0.002 0.000 0.218 210 A C 2.395 179.602 177.584 -0.629 0.000 1.175 210 A CA 1.573 53.286 52.037 -0.541 0.000 0.628 210 A CB -0.473 18.052 19.000 -0.792 0.000 0.814 210 A HN 0.391 nan 8.150 nan 0.000 0.444 211 A N -0.691 121.884 122.820 -0.409 0.000 1.873 211 A HA 0.027 4.348 4.320 0.002 0.000 0.215 211 A C 2.344 179.879 177.584 -0.083 0.000 1.186 211 A CA 1.711 53.624 52.037 -0.206 0.000 0.616 211 A CB -1.070 17.752 19.000 -0.297 0.000 0.823 211 A HN 0.920 nan 8.150 nan 0.000 0.442 212 V N -0.223 119.677 119.914 -0.023 0.000 2.427 212 V HA -0.072 4.049 4.120 0.002 0.000 0.248 212 V C 2.643 178.787 176.094 0.084 0.000 1.051 212 V CA 2.206 64.532 62.300 0.043 0.000 1.048 212 V CB -0.738 31.098 31.823 0.022 0.000 0.666 212 V HN 0.574 nan 8.190 nan 0.000 0.456 213 A N -0.369 122.452 122.820 0.003 0.000 1.940 213 A HA -0.132 4.189 4.320 0.002 0.000 0.219 213 A C 2.338 179.983 177.584 0.101 0.000 1.176 213 A CA 2.305 54.370 52.037 0.047 0.000 0.631 213 A CB -0.774 18.176 19.000 -0.083 0.000 0.814 213 A HN 0.489 nan 8.150 nan 0.000 0.446 214 V N -1.069 118.811 119.914 -0.057 0.000 2.323 214 V HA 0.280 4.401 4.120 0.002 0.000 0.244 214 V C 1.344 177.352 176.094 -0.142 0.000 1.041 214 V CA 1.408 63.669 62.300 -0.065 0.000 1.025 214 V CB -1.228 30.530 31.823 -0.108 0.000 0.656 214 V HN 1.300 nan 8.190 nan 0.000 0.451 215 G N -0.353 108.263 108.800 -0.307 0.000 3.313 215 G HA2 0.142 4.103 3.960 0.002 0.000 0.659 215 G HA3 0.142 4.103 3.960 0.002 0.000 0.659 215 G C -0.819 173.855 174.900 -0.377 0.000 1.286 215 G CA -0.653 43.939 45.100 -0.847 0.000 1.077 215 G HN 1.019 nan 8.290 nan 0.000 0.551 216 C N 0.537 119.727 119.300 -0.182 0.000 3.173 216 C HA 0.814 5.275 4.460 0.002 0.000 0.310 216 C C 0.683 175.782 174.990 0.182 0.000 1.306 216 C CA -0.694 58.341 59.018 0.029 0.000 1.426 216 C CB 1.958 29.770 27.740 0.120 0.000 1.800 216 C HN 0.668 nan 8.230 nan 0.000 0.470 217 D N 0.628 121.088 120.400 0.100 0.000 2.363 217 D HA 0.341 4.982 4.640 0.002 0.000 0.220 217 D C 0.869 177.000 176.300 -0.281 0.000 0.994 217 D CA 1.626 55.674 54.000 0.081 0.000 0.890 217 D CB 0.540 41.399 40.800 0.099 0.000 0.906 217 D HN 1.103 nan 8.370 nan 0.000 0.530 218 G N -0.510 108.020 108.800 -0.451 0.000 2.387 218 G HA2 0.342 4.303 3.960 0.002 0.000 0.294 218 G HA3 0.342 4.303 3.960 0.002 0.000 0.294 218 G C -1.674 172.986 174.900 -0.400 0.000 1.509 218 G CA -0.655 43.838 45.100 -1.012 0.000 0.806 218 G HN -0.050 nan 8.290 nan 0.000 0.546 219 V N 0.455 120.158 119.914 -0.352 0.000 2.667 219 V HA 0.744 4.865 4.120 0.002 0.000 0.308 219 V C -0.909 175.160 176.094 -0.041 0.000 1.048 219 V CA -0.659 61.639 62.300 -0.003 0.000 0.928 219 V CB 1.800 33.711 31.823 0.146 0.000 1.004 219 V HN 0.759 nan 8.190 nan 0.000 0.444 220 F N 6.823 126.679 119.950 -0.156 0.000 2.460 220 F HA 0.796 5.324 4.527 0.002 0.000 0.341 220 F C -0.307 175.380 175.800 -0.188 0.000 1.130 220 F CA -0.647 57.235 58.000 -0.195 0.000 0.962 220 F CB 1.146 40.021 39.000 -0.207 0.000 1.171 220 F HN 0.573 nan 8.300 nan 0.000 0.436 221 M N 4.079 123.463 119.600 -0.359 0.000 2.421 221 M HA 0.561 5.042 4.480 0.002 0.000 0.287 221 M C -2.123 173.957 176.300 -0.367 0.000 1.183 221 M CA -0.700 54.464 55.300 -0.226 0.000 0.916 221 M CB 2.663 35.197 32.600 -0.110 0.000 1.701 221 M HN 0.476 nan 8.290 nan 0.000 0.470 222 E N 1.545 121.593 120.200 -0.254 0.000 2.166 222 E HA 0.568 4.919 4.350 0.002 0.000 0.275 222 E C -0.931 175.587 176.600 -0.137 0.000 0.941 222 E CA -0.710 55.550 56.400 -0.234 0.000 0.784 222 E CB 2.519 32.107 29.700 -0.186 0.000 1.115 222 E HN 0.705 nan 8.360 nan 0.000 0.399 223 T N 1.396 115.879 114.554 -0.118 0.000 2.926 223 T HA 0.326 4.677 4.350 0.002 0.000 0.289 223 T C -1.558 173.168 174.700 0.043 0.000 1.054 223 T CA -0.539 61.536 62.100 -0.041 0.000 1.015 223 T CB 1.329 70.163 68.868 -0.057 0.000 1.167 223 T HN 0.498 nan 8.240 nan 0.000 0.526 224 H N 1.681 120.725 119.070 -0.044 0.000 3.129 224 H HA 0.284 4.840 4.556 0.001 0.000 0.342 224 H C -2.590 172.730 175.328 -0.014 0.000 1.092 224 H CA -1.210 54.825 56.048 -0.022 0.000 1.310 224 H CB 2.345 32.094 29.762 -0.021 0.000 1.932 224 H HN 0.342 nan 8.280 nan 0.000 0.507 225 P HA -0.125 nan 4.420 nan 0.000 0.217 225 P C -0.566 176.821 177.300 0.145 0.000 1.151 225 P CA 1.540 64.639 63.100 -0.002 0.000 0.849 225 P CB 0.386 32.022 31.700 -0.107 0.000 0.787 226 E N -2.789 117.657 120.200 0.410 0.000 3.117 226 E HA 0.136 4.487 4.350 0.002 0.000 0.262 226 E C -2.223 174.439 176.600 0.104 0.000 1.202 226 E CA -1.514 55.023 56.400 0.229 0.000 0.853 226 E CB 1.090 30.884 29.700 0.158 0.000 1.426 226 E HN 0.064 nan 8.360 nan 0.000 0.387 227 P HA -0.267 nan 4.420 nan 0.000 0.218 227 P C 1.181 178.373 177.300 -0.181 0.000 1.154 227 P CA 1.279 64.292 63.100 -0.146 0.000 0.872 227 P CB 0.337 32.011 31.700 -0.043 0.000 0.790 228 E N -0.454 119.692 120.200 -0.090 0.000 2.267 228 E HA -0.162 4.189 4.350 0.002 0.000 0.197 228 E C 1.293 177.838 176.600 -0.091 0.000 0.998 228 E CA 1.152 57.510 56.400 -0.071 0.000 0.830 228 E CB -0.366 29.314 29.700 -0.032 0.000 0.751 228 E HN 0.436 nan 8.360 nan 0.000 0.491 229 K N 0.140 120.468 120.400 -0.119 0.000 2.372 229 K HA 0.260 4.581 4.320 0.002 0.000 0.200 229 K C 0.463 176.940 176.600 -0.205 0.000 1.022 229 K CA -0.158 56.067 56.287 -0.103 0.000 1.125 229 K CB 0.898 33.391 32.500 -0.013 0.000 0.855 229 K HN -0.060 nan 8.250 nan 0.000 0.524 230 A N 0.906 123.486 122.820 -0.401 0.000 2.425 230 A HA 0.153 4.474 4.320 0.002 0.000 0.242 230 A C 0.829 178.293 177.584 -0.200 0.000 1.077 230 A CA -0.050 51.702 52.037 -0.475 0.000 0.781 230 A CB 0.195 18.873 19.000 -0.536 0.000 1.020 230 A HN 0.302 nan 8.150 nan 0.000 0.494 231 L N 0.716 121.848 121.223 -0.151 0.000 2.607 231 L HA 0.219 4.560 4.340 0.002 0.000 0.228 231 L C 0.785 177.705 176.870 0.083 0.000 1.123 231 L CA 0.495 55.262 54.840 -0.122 0.000 0.890 231 L CB 0.208 41.962 42.059 -0.508 0.000 1.103 231 L HN 0.598 nan 8.230 nan 0.000 0.468 232 S N -0.105 115.643 115.700 0.079 0.000 2.626 232 S HA 0.305 4.776 4.470 0.002 0.000 0.275 232 S C -1.234 173.401 174.600 0.060 0.000 1.175 232 S CA -0.664 57.609 58.200 0.122 0.000 0.982 232 S CB 0.648 63.973 63.200 0.208 0.000 1.093 232 S HN 0.315 nan 8.310 nan 0.000 0.472 233 D N 2.086 122.517 120.400 0.053 0.000 2.716 233 D HA -0.161 4.481 4.640 0.002 0.000 0.239 233 D C 1.061 177.355 176.300 -0.011 0.000 1.125 233 D CA 1.049 55.070 54.000 0.034 0.000 0.681 233 D CB -1.477 39.351 40.800 0.047 0.000 1.070 233 D HN 0.627 nan 8.370 nan 0.000 0.432 234 A N -0.274 122.530 122.820 -0.026 0.000 1.892 234 A HA -0.232 4.089 4.320 0.002 0.000 0.218 234 A C 2.396 179.955 177.584 -0.042 0.000 1.188 234 A CA 2.185 54.183 52.037 -0.065 0.000 0.631 234 A CB -0.367 18.594 19.000 -0.065 0.000 0.822 234 A HN 0.363 nan 8.150 nan 0.000 0.447 235 S N -0.467 115.226 115.700 -0.012 0.000 2.370 235 S HA -0.098 4.373 4.470 0.002 0.000 0.226 235 S C 1.463 176.065 174.600 0.004 0.000 1.033 235 S CA 1.611 59.813 58.200 0.003 0.000 1.011 235 S CB -0.502 62.714 63.200 0.026 0.000 0.852 235 S HN 0.860 nan 8.310 nan 0.000 0.457 236 T N 0.099 114.650 114.554 -0.005 0.000 3.315 236 T HA 0.537 4.888 4.350 0.002 0.000 0.275 236 T C -0.536 174.133 174.700 -0.051 0.000 1.598 236 T CA -0.489 61.601 62.100 -0.018 0.000 1.368 236 T CB 0.098 68.951 68.868 -0.025 0.000 1.079 236 T HN 0.070 nan 8.240 nan 0.000 0.703 237 Q N 2.142 121.920 119.800 -0.037 0.000 2.414 237 Q HA 0.398 4.739 4.340 0.002 0.000 0.256 237 Q C -0.759 175.230 176.000 -0.017 0.000 0.974 237 Q CA -0.822 54.959 55.803 -0.037 0.000 0.723 237 Q CB 0.860 29.580 28.738 -0.031 0.000 1.281 237 Q HN 0.400 nan 8.270 nan 0.000 0.470 238 L N 5.457 126.663 121.223 -0.027 0.000 2.578 238 L HA 0.105 4.446 4.340 0.002 0.000 0.279 238 L C -1.958 174.908 176.870 -0.007 0.000 1.227 238 L CA -0.670 54.155 54.840 -0.025 0.000 0.900 238 L CB -0.445 41.586 42.059 -0.046 0.000 1.144 238 L HN 0.537 nan 8.230 nan 0.000 0.496 239 P HA -0.007 nan 4.420 nan 0.000 0.271 239 P C 0.983 178.282 177.300 -0.002 0.000 1.226 239 P CA -0.511 62.597 63.100 0.013 0.000 0.765 239 P CB 1.162 32.866 31.700 0.006 0.000 0.835 240 L N 4.732 125.958 121.223 0.005 0.000 2.085 240 L HA -0.302 4.039 4.340 0.002 0.000 0.218 240 L C 2.196 179.060 176.870 -0.011 0.000 1.080 240 L CA 2.771 57.605 54.840 -0.010 0.000 0.776 240 L CB -1.415 40.635 42.059 -0.016 0.000 0.891 240 L HN 0.445 nan 8.230 nan 0.000 0.437 241 S N -2.121 113.573 115.700 -0.010 0.000 2.653 241 S HA -0.127 4.344 4.470 0.002 0.000 0.233 241 S C 1.444 176.031 174.600 -0.021 0.000 0.970 241 S CA 0.920 59.113 58.200 -0.011 0.000 0.947 241 S CB -0.366 62.829 63.200 -0.008 0.000 0.771 241 S HN 0.729 nan 8.310 nan 0.000 0.538 242 Q N -0.217 119.562 119.800 -0.035 0.000 2.280 242 Q HA 0.362 4.703 4.340 0.002 0.000 0.244 242 Q C 1.662 177.612 176.000 -0.085 0.000 0.847 242 Q CA -0.148 55.613 55.803 -0.070 0.000 0.945 242 Q CB -0.064 28.615 28.738 -0.097 0.000 1.115 242 Q HN 0.449 nan 8.270 nan 0.000 0.513 243 L N 1.318 122.514 121.223 -0.045 0.000 1.997 243 L HA -0.283 4.058 4.340 0.002 0.000 0.216 243 L C 2.508 179.386 176.870 0.013 0.000 1.074 243 L CA 1.863 56.688 54.840 -0.024 0.000 0.763 243 L CB -0.577 41.495 42.059 0.022 0.000 0.890 243 L HN 0.370 nan 8.230 nan 0.000 0.434 244 E N 0.287 120.529 120.200 0.070 0.000 2.035 244 E HA -0.248 4.103 4.350 0.002 0.000 0.204 244 E C 2.117 178.767 176.600 0.083 0.000 1.025 244 E CA 1.623 58.120 56.400 0.163 0.000 0.835 244 E CB -0.330 29.466 29.700 0.161 0.000 0.764 244 E HN 0.459 nan 8.360 nan 0.000 0.457 245 G N 1.058 109.864 108.800 0.010 0.000 2.553 245 G HA2 -0.305 3.656 3.960 0.002 0.000 0.218 245 G HA3 -0.305 3.656 3.960 0.002 0.000 0.218 245 G C 1.506 176.335 174.900 -0.117 0.000 1.195 245 G CA 1.454 46.531 45.100 -0.039 0.000 0.779 245 G HN 0.279 nan 8.290 nan 0.000 0.577 246 I N 1.323 121.738 120.570 -0.257 0.000 2.194 246 I HA -0.187 3.984 4.170 0.002 0.000 0.246 246 I C 2.708 178.757 176.117 -0.114 0.000 1.093 246 I CA 0.837 61.928 61.300 -0.348 0.000 1.355 246 I CB -0.379 37.388 38.000 -0.389 0.000 1.046 246 I HN 0.224 nan 8.210 nan 0.000 0.413 247 I N -0.561 119.936 120.570 -0.122 0.000 2.394 247 I HA -0.199 3.972 4.170 0.002 0.000 0.251 247 I C 2.423 178.338 176.117 -0.337 0.000 1.136 247 I CA 0.858 62.031 61.300 -0.212 0.000 1.425 247 I CB -0.432 37.422 38.000 -0.243 0.000 1.079 247 I HN 0.215 nan 8.210 nan 0.000 0.425 248 E N 1.360 121.422 120.200 -0.229 0.000 2.072 248 E HA -0.161 4.190 4.350 0.002 0.000 0.191 248 E C 2.308 178.869 176.600 -0.065 0.000 0.985 248 E CA 1.464 57.778 56.400 -0.143 0.000 0.801 248 E CB -0.097 29.631 29.700 0.047 0.000 0.750 248 E HN 0.440 nan 8.360 nan 0.000 0.452 249 A N 1.471 124.296 122.820 0.010 0.000 1.883 249 A HA -0.180 4.141 4.320 0.002 0.000 0.217 249 A C 2.146 179.753 177.584 0.039 0.000 1.186 249 A CA 1.471 53.565 52.037 0.095 0.000 0.624 249 A CB -0.574 18.620 19.000 0.324 0.000 0.822 249 A HN 0.231 nan 8.150 nan 0.000 0.444 250 I N 0.071 120.654 120.570 0.020 0.000 2.264 250 I HA -0.239 3.932 4.170 0.002 0.000 0.248 250 I C 2.429 178.441 176.117 -0.175 0.000 1.111 250 I CA 1.198 62.472 61.300 -0.043 0.000 1.382 250 I CB -1.540 36.455 38.000 -0.009 0.000 1.060 250 I HN 0.302 nan 8.210 nan 0.000 0.418 251 L N 0.129 121.241 121.223 -0.185 0.000 2.023 251 L HA -0.161 4.180 4.340 0.002 0.000 0.205 251 L C 2.534 179.326 176.870 -0.130 0.000 1.073 251 L CA 1.210 55.932 54.840 -0.196 0.000 0.745 251 L CB -0.656 41.300 42.059 -0.172 0.000 0.900 251 L HN 0.201 nan 8.230 nan 0.000 0.435 252 E N 0.563 120.715 120.200 -0.079 0.000 2.033 252 E HA -0.261 4.090 4.350 0.002 0.000 0.199 252 E C 2.264 178.825 176.600 -0.065 0.000 1.011 252 E CA 1.611 57.980 56.400 -0.051 0.000 0.815 252 E CB -0.204 29.486 29.700 -0.017 0.000 0.755 252 E HN 0.430 nan 8.360 nan 0.000 0.451 253 I N 0.573 121.106 120.570 -0.062 0.000 2.264 253 I HA -0.286 3.885 4.170 0.002 0.000 0.248 253 I C 2.729 178.794 176.117 -0.086 0.000 1.111 253 I CA 1.058 62.321 61.300 -0.062 0.000 1.382 253 I CB -0.247 37.723 38.000 -0.050 0.000 1.060 253 I HN 0.055 nan 8.210 nan 0.000 0.418 254 R N 0.962 121.385 120.500 -0.129 0.000 2.152 254 R HA -0.206 4.136 4.340 0.002 0.000 0.232 254 R C 2.165 178.350 176.300 -0.192 0.000 1.117 254 R CA 1.465 57.471 56.100 -0.157 0.000 0.981 254 R CB -0.088 30.023 30.300 -0.314 0.000 0.870 254 R HN 0.386 nan 8.270 nan 0.000 0.451 255 E N -0.428 119.678 120.200 -0.157 0.000 2.046 255 E HA -0.127 4.224 4.350 0.002 0.000 0.190 255 E C 1.768 178.264 176.600 -0.173 0.000 0.982 255 E CA 1.345 57.656 56.400 -0.148 0.000 0.800 255 E CB 0.225 29.867 29.700 -0.097 0.000 0.756 255 E HN 0.204 nan 8.360 nan 0.000 0.449 256 V N 0.913 120.747 119.914 -0.133 0.000 2.453 256 V HA -0.169 3.952 4.120 0.002 0.000 0.247 256 V C 2.286 178.297 176.094 -0.138 0.000 1.048 256 V CA 1.707 63.942 62.300 -0.109 0.000 1.049 256 V CB -0.413 31.386 31.823 -0.040 0.000 0.672 256 V HN 0.364 nan 8.190 nan 0.000 0.457 257 A N 0.648 123.369 122.820 -0.164 0.000 2.021 257 A HA -0.098 4.223 4.320 0.002 0.000 0.216 257 A C 2.482 179.635 177.584 -0.719 0.000 1.163 257 A CA 1.479 53.400 52.037 -0.194 0.000 0.676 257 A CB -0.599 18.371 19.000 -0.050 0.000 0.818 257 A HN 0.646 nan 8.150 nan 0.000 0.453 258 S N 1.218 116.380 115.700 -0.897 0.000 2.401 258 S HA -0.402 4.070 4.470 0.002 0.000 0.236 258 S C 1.982 176.106 174.600 -0.795 0.000 1.058 258 S CA 2.037 59.553 58.200 -1.140 0.000 1.151 258 S CB -0.820 62.088 63.200 -0.485 0.000 1.049 258 S HN 0.653 nan 8.310 nan 0.000 0.432 259 K N 0.313 120.363 120.400 -0.584 0.000 2.163 259 K HA -0.242 4.079 4.320 0.002 0.000 0.210 259 K C 1.652 177.917 176.600 -0.558 0.000 1.048 259 K CA 2.070 58.006 56.287 -0.584 0.000 0.928 259 K CB -0.367 31.661 32.500 -0.787 0.000 0.716 259 K HN 0.644 nan 8.250 nan 0.000 0.459 260 Y N -0.810 119.364 120.300 -0.209 0.000 2.500 260 Y HA 0.094 4.645 4.550 0.002 0.000 0.270 260 Y C 0.055 175.978 175.900 0.039 0.000 1.134 260 Y CA -0.553 57.498 58.100 -0.082 0.000 1.293 260 Y CB -0.144 38.276 38.460 -0.067 0.000 1.063 260 Y HN -0.107 nan 8.280 nan 0.000 0.534 261 Y N 2.463 122.805 120.300 0.071 0.000 2.881 261 Y HA -0.029 4.522 4.550 0.002 0.000 0.335 261 Y C 1.113 177.032 175.900 0.032 0.000 1.263 261 Y CA -0.694 57.431 58.100 0.041 0.000 1.572 261 Y CB -0.278 38.192 38.460 0.016 0.000 1.237 261 Y HN 0.143 nan 8.280 nan 0.000 0.568 262 E N 0.502 120.812 120.200 0.184 0.000 2.901 262 E HA 0.074 4.425 4.350 0.002 0.000 0.284 262 E C 0.116 176.761 176.600 0.075 0.000 1.473 262 E CA 0.311 56.769 56.400 0.096 0.000 1.292 262 E CB 0.163 29.894 29.700 0.050 0.000 1.013 262 E HN 0.499 nan 8.360 nan 0.000 0.654 263 T N 0.590 115.166 114.554 0.037 0.000 2.965 263 T HA 0.440 4.791 4.350 0.002 0.000 0.306 263 T C -0.381 174.317 174.700 -0.004 0.000 0.991 263 T CA -0.976 61.137 62.100 0.022 0.000 1.001 263 T CB -0.054 68.828 68.868 0.024 0.000 0.984 263 T HN 0.418 nan 8.240 nan 0.000 0.446 264 I N 0.000 120.558 120.570 -0.020 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 264 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494