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 2z0i_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLHSGYFHPL LRSWQTAAST VSASNLIYPI FVTDVPDDVQ PIASLPGVAR DATA SEQUENCE YGVNQLEEXL RPLVEAGLRC VLIFGVPSRX XXXXXXXXXX XEDSPTIEAV DATA SEQUENCE RLLRKTFPSL LVACDVCLXX XXXXXXXXXX XXXXXXLSEE SRQRLAEVAL DATA SEQUENCE AYAKAGCQVV APSDXXDGRV EAIKAALLKH GLGNRVSVXS YSAKFASCFY DATA SEQUENCE GPFRDAAQXX XXXXXXXXYQ LPPGARGLAL RAVARDIQEG ADXLXVKPGL DATA SEQUENCE PYLDXVREVK DKHPELPLAV YQVSGEFAXL WHGAQAGAFD LRTAVLETXT DATA SEQUENCE AFRRAGADII ITYFAPQLLK WLK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.156 176.094 0.104 0.000 1.182 6 V CA 0.000 62.342 62.300 0.070 0.000 1.235 6 V CB 0.000 31.855 31.823 0.053 0.000 1.184 7 L N 2.171 123.477 121.223 0.138 0.000 2.642 7 L HA 0.204 4.543 4.340 -0.001 0.000 0.233 7 L C 2.139 179.142 176.870 0.223 0.000 1.077 7 L CA 0.102 55.053 54.840 0.184 0.000 0.879 7 L CB -0.141 42.031 42.059 0.188 0.000 1.151 7 L HN 0.857 nan 8.230 nan 0.000 0.495 8 H N 1.346 120.438 119.070 0.036 0.000 2.422 8 H HA -0.138 4.417 4.556 -0.000 0.000 0.298 8 H C 1.975 177.205 175.328 -0.164 0.000 1.098 8 H CA 1.742 57.666 56.048 -0.207 0.000 1.315 8 H CB 0.301 29.988 29.762 -0.125 0.000 1.382 8 H HN 0.370 nan 8.280 nan 0.000 0.523 9 S N -0.862 115.004 115.700 0.275 0.000 2.660 9 S HA 0.059 4.528 4.470 -0.001 0.000 0.223 9 S C 2.081 176.868 174.600 0.311 0.000 0.963 9 S CA 0.295 58.771 58.200 0.459 0.000 0.932 9 S CB -0.296 63.071 63.200 0.278 0.000 0.775 9 S HN 0.452 nan 8.310 nan 0.000 0.531 10 G N 0.094 108.984 108.800 0.150 0.000 2.683 10 G HA2 0.305 4.265 3.960 -0.001 0.000 0.213 10 G HA3 0.305 4.265 3.960 -0.001 0.000 0.213 10 G C 0.713 175.688 174.900 0.124 0.000 1.142 10 G CA 0.677 45.885 45.100 0.179 0.000 0.793 10 G HN 0.718 nan 8.290 nan 0.000 0.534 11 Y N -2.512 117.623 120.300 -0.276 0.000 2.898 11 Y HA 0.392 4.941 4.550 -0.001 0.000 0.123 11 Y C 1.558 176.958 175.900 -0.833 0.000 0.900 11 Y CA -0.677 57.156 58.100 -0.445 0.000 1.879 11 Y CB -0.590 37.730 38.460 -0.233 0.000 1.237 11 Y HN 0.362 nan 8.280 nan 0.000 0.256 12 F N 0.253 120.053 119.950 -0.250 0.000 3.066 12 F HA -0.298 4.228 4.527 -0.001 0.000 0.295 12 F C -0.453 175.368 175.800 0.034 0.000 0.774 12 F CA 1.452 59.348 58.000 -0.173 0.000 1.008 12 F CB -2.470 36.445 39.000 -0.143 0.000 1.339 12 F HN 0.757 nan 8.300 nan 0.000 0.388 13 H N 0.087 119.012 119.070 -0.241 0.000 2.954 13 H HA 0.322 4.878 4.556 -0.001 0.000 0.361 13 H C -2.419 172.788 175.328 -0.202 0.000 1.122 13 H CA -1.471 54.483 56.048 -0.158 0.000 1.217 13 H CB 2.339 31.959 29.762 -0.237 0.000 1.776 13 H HN -0.310 nan 8.280 nan 0.000 0.533 14 P HA -0.213 nan 4.420 nan 0.000 0.216 14 P C 1.693 178.930 177.300 -0.105 0.000 1.167 14 P CA 1.274 64.274 63.100 -0.166 0.000 0.914 14 P CB 0.308 31.852 31.700 -0.260 0.000 0.793 15 L N -1.403 119.841 121.223 0.034 0.000 2.056 15 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 15 L C 2.155 178.493 176.870 -0.886 0.000 1.078 15 L CA 1.678 56.223 54.840 -0.491 0.000 0.749 15 L CB -1.502 40.212 42.059 -0.575 0.000 0.901 15 L HN -0.140 nan 8.230 nan 0.000 0.433 16 L N -0.626 120.265 121.223 -0.552 0.000 2.191 16 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 16 L C 2.632 179.383 176.870 -0.197 0.000 1.103 16 L CA 1.557 56.148 54.840 -0.415 0.000 0.769 16 L CB -0.529 41.274 42.059 -0.427 0.000 0.908 16 L HN 0.242 nan 8.230 nan 0.000 0.438 17 R N -1.330 119.061 120.500 -0.181 0.000 2.075 17 R HA -0.066 4.274 4.340 -0.001 0.000 0.226 17 R C 2.452 178.678 176.300 -0.123 0.000 1.114 17 R CA 1.217 57.250 56.100 -0.111 0.000 0.972 17 R CB -0.337 29.904 30.300 -0.097 0.000 0.869 17 R HN 0.572 nan 8.270 nan 0.000 0.437 18 S N 0.142 115.719 115.700 -0.206 0.000 2.387 18 S HA -0.171 4.299 4.470 -0.001 0.000 0.230 18 S C 1.592 176.187 174.600 -0.009 0.000 1.035 18 S CA 0.911 59.016 58.200 -0.158 0.000 1.014 18 S CB -0.445 62.607 63.200 -0.247 0.000 0.836 18 S HN 0.394 nan 8.310 nan 0.000 0.466 19 W N 1.580 122.856 121.300 -0.040 0.000 2.436 19 W HA 0.247 4.906 4.660 -0.001 0.000 0.284 19 W C 2.668 179.159 176.519 -0.047 0.000 1.225 19 W CA 0.405 57.725 57.345 -0.041 0.000 1.271 19 W CB -1.155 28.278 29.460 -0.044 0.000 1.114 19 W HN 0.426 nan 8.180 nan 0.000 0.559 20 Q N -0.006 119.886 119.800 0.153 0.000 2.062 20 Q HA -0.099 4.240 4.340 -0.001 0.000 0.196 20 Q C 1.979 177.975 176.000 -0.007 0.000 0.967 20 Q CA 1.815 57.648 55.803 0.050 0.000 0.832 20 Q CB -0.750 27.982 28.738 -0.011 0.000 0.899 20 Q HN -0.039 nan 8.270 nan 0.000 0.442 21 T N 0.327 114.859 114.554 -0.036 0.000 3.366 21 T HA 0.499 4.849 4.350 -0.001 0.000 0.249 21 T C 0.265 174.954 174.700 -0.018 0.000 1.028 21 T CA 0.173 62.240 62.100 -0.056 0.000 0.938 21 T CB -0.763 68.050 68.868 -0.091 0.000 1.046 21 T HN 0.391 nan 8.240 nan 0.000 0.587 22 A N 0.552 123.386 122.820 0.023 0.000 2.307 22 A HA 0.600 4.920 4.320 -0.001 0.000 0.271 22 A C 1.629 179.225 177.584 0.019 0.000 1.188 22 A CA 0.216 52.279 52.037 0.043 0.000 0.810 22 A CB -0.784 18.264 19.000 0.081 0.000 1.123 22 A HN 1.585 nan 8.150 nan 0.000 0.509 23 A N -1.460 121.375 122.820 0.024 0.000 2.887 23 A HA -0.059 4.260 4.320 -0.001 0.000 0.257 23 A C 0.767 178.359 177.584 0.012 0.000 1.372 23 A CA 1.657 53.703 52.037 0.016 0.000 0.879 23 A CB -2.350 16.657 19.000 0.011 0.000 1.082 23 A HN 2.467 nan 8.150 nan 0.000 0.703 24 S N -2.859 112.847 115.700 0.009 0.000 2.701 24 S HA 0.410 4.880 4.470 -0.001 0.000 0.228 24 S C 0.739 175.342 174.600 0.006 0.000 0.948 24 S CA 0.780 58.983 58.200 0.005 0.000 1.129 24 S CB -0.161 63.031 63.200 -0.014 0.000 1.352 24 S HN 0.673 nan 8.310 nan 0.000 0.446 25 T N 1.950 116.512 114.554 0.014 0.000 2.570 25 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 25 T C 0.550 175.259 174.700 0.014 0.000 1.071 25 T CA 1.695 63.804 62.100 0.015 0.000 1.172 25 T CB -0.674 68.205 68.868 0.019 0.000 0.864 25 T HN 1.265 nan 8.240 nan 0.000 0.421 26 V N 1.870 121.797 119.914 0.022 0.000 4.139 26 V HA -0.124 3.996 4.120 -0.001 0.000 0.423 26 V C 0.130 176.241 176.094 0.028 0.000 0.673 26 V CA 0.063 62.381 62.300 0.030 0.000 1.778 26 V CB -2.231 29.610 31.823 0.030 0.000 2.178 26 V HN 0.858 nan 8.190 nan 0.000 0.486 27 S N 2.112 117.826 115.700 0.024 0.000 2.715 27 S HA 0.946 5.415 4.470 -0.001 0.000 0.307 27 S C 1.061 175.669 174.600 0.014 0.000 1.119 27 S CA -0.127 58.084 58.200 0.018 0.000 0.937 27 S CB 2.339 65.545 63.200 0.011 0.000 1.150 27 S HN 1.833 nan 8.310 nan 0.000 0.521 28 A N 1.335 124.158 122.820 0.005 0.000 1.972 28 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 28 A C 2.265 179.839 177.584 -0.017 0.000 1.169 28 A CA 1.887 53.919 52.037 -0.008 0.000 0.635 28 A CB -1.587 17.401 19.000 -0.020 0.000 0.810 28 A HN 1.374 nan 8.150 nan 0.000 0.446 29 S N 0.695 116.387 115.700 -0.014 0.000 2.419 29 S HA -0.153 4.317 4.470 -0.001 0.000 0.233 29 S C 1.392 175.979 174.600 -0.022 0.000 1.016 29 S CA 1.253 59.442 58.200 -0.019 0.000 0.974 29 S CB -0.589 62.603 63.200 -0.013 0.000 0.786 29 S HN 0.633 nan 8.310 nan 0.000 0.492 30 N N 1.269 119.959 118.700 -0.016 0.000 2.467 30 N HA 0.224 4.964 4.740 -0.001 0.000 0.184 30 N C 0.094 175.580 175.510 -0.040 0.000 1.106 30 N CA 0.269 53.305 53.050 -0.023 0.000 0.892 30 N CB -0.101 38.382 38.487 -0.007 0.000 0.969 30 N HN 0.472 nan 8.380 nan 0.000 0.454 31 L N 1.203 122.406 121.223 -0.033 0.000 2.357 31 L HA 0.450 4.789 4.340 -0.001 0.000 0.273 31 L C 0.060 176.895 176.870 -0.059 0.000 1.080 31 L CA -0.259 54.555 54.840 -0.042 0.000 0.803 31 L CB 1.396 43.449 42.059 -0.011 0.000 1.174 31 L HN -0.176 nan 8.230 nan 0.000 0.443 32 I N 2.573 123.091 120.570 -0.087 0.000 2.503 32 I HA 0.154 4.323 4.170 -0.001 0.000 0.282 32 I C -1.194 174.871 176.117 -0.088 0.000 1.059 32 I CA -0.593 60.646 61.300 -0.102 0.000 1.081 32 I CB 1.684 39.586 38.000 -0.164 0.000 1.210 32 I HN 0.434 nan 8.210 nan 0.000 0.450 33 Y N 9.311 129.514 120.300 -0.162 0.000 2.404 33 Y HA 0.410 4.960 4.550 -0.001 0.000 0.344 33 Y C -2.435 173.379 175.900 -0.142 0.000 0.995 33 Y CA -2.732 55.281 58.100 -0.144 0.000 1.201 33 Y CB 0.940 39.337 38.460 -0.105 0.000 1.151 33 Y HN 0.320 nan 8.280 nan 0.000 0.517 34 P HA 0.221 nan 4.420 nan 0.000 0.282 34 P C -0.772 176.006 177.300 -0.870 0.000 1.274 34 P CA 0.110 62.947 63.100 -0.439 0.000 0.770 34 P CB 0.329 32.028 31.700 -0.002 0.000 0.867 35 I N -0.267 119.926 120.570 -0.628 0.000 2.562 35 I HA 0.623 4.793 4.170 -0.001 0.000 0.301 35 I C -0.978 174.891 176.117 -0.413 0.000 1.003 35 I CA -1.077 59.881 61.300 -0.571 0.000 1.127 35 I CB 1.567 39.413 38.000 -0.256 0.000 1.304 35 I HN 0.005 nan 8.210 nan 0.000 0.446 36 F N 4.263 124.314 119.950 0.169 0.000 2.403 36 F HA 0.569 5.095 4.527 -0.001 0.000 0.355 36 F C -0.124 175.780 175.800 0.174 0.000 1.119 36 F CA -0.908 57.211 58.000 0.198 0.000 1.007 36 F CB 1.737 40.819 39.000 0.137 0.000 1.194 36 F HN 0.138 nan 8.300 nan 0.000 0.443 37 V N 2.569 122.670 119.914 0.313 0.000 2.472 37 V HA 0.606 4.725 4.120 -0.001 0.000 0.290 37 V C 0.259 176.453 176.094 0.167 0.000 1.037 37 V CA -0.683 61.746 62.300 0.215 0.000 0.908 37 V CB 1.755 33.672 31.823 0.156 0.000 0.985 37 V HN 0.872 nan 8.190 nan 0.000 0.454 38 T N -0.402 114.225 114.554 0.123 0.000 2.922 38 T HA 0.376 4.725 4.350 -0.001 0.000 0.281 38 T C 0.438 175.170 174.700 0.054 0.000 1.005 38 T CA -0.594 61.550 62.100 0.073 0.000 0.982 38 T CB 1.442 70.336 68.868 0.043 0.000 1.158 38 T HN 0.473 nan 8.240 nan 0.000 0.566 39 D N -0.045 120.374 120.400 0.031 0.000 2.162 39 D HA 0.078 4.718 4.640 -0.001 0.000 0.203 39 D C 0.612 176.923 176.300 0.018 0.000 0.967 39 D CA 0.613 54.626 54.000 0.021 0.000 0.840 39 D CB -0.351 40.456 40.800 0.011 0.000 0.972 39 D HN 0.378 nan 8.370 nan 0.000 0.482 40 V N 2.744 122.666 119.914 0.014 0.000 2.427 40 V HA 0.080 4.200 4.120 -0.001 0.000 0.268 40 V C -1.389 174.717 176.094 0.019 0.000 1.046 40 V CA -1.128 61.178 62.300 0.010 0.000 0.970 40 V CB 1.212 33.035 31.823 0.001 0.000 1.001 40 V HN -0.073 nan 8.190 nan 0.000 0.476 41 P HA -0.141 nan 4.420 nan 0.000 0.205 41 P C 0.308 177.628 177.300 0.034 0.000 1.164 41 P CA 1.145 64.264 63.100 0.031 0.000 0.938 41 P CB 0.027 31.740 31.700 0.022 0.000 0.777 42 D N 0.582 120.995 120.400 0.022 0.000 2.745 42 D HA 0.143 4.783 4.640 -0.001 0.000 0.229 42 D C -0.758 175.544 176.300 0.003 0.000 1.088 42 D CA 0.776 54.787 54.000 0.018 0.000 1.054 42 D CB -1.149 39.659 40.800 0.013 0.000 1.132 42 D HN 0.191 nan 8.370 nan 0.000 0.464 43 D N -0.689 119.710 120.400 -0.002 0.000 2.819 43 D HA 0.409 5.049 4.640 -0.001 0.000 0.232 43 D C -0.912 175.330 176.300 -0.096 0.000 1.160 43 D CA -0.613 53.365 54.000 -0.037 0.000 0.858 43 D CB 2.140 42.925 40.800 -0.027 0.000 1.610 43 D HN -0.180 nan 8.370 nan 0.000 0.481 44 V N 2.603 122.422 119.914 -0.160 0.000 2.538 44 V HA 0.216 4.335 4.120 -0.001 0.000 0.265 44 V C -0.813 175.129 176.094 -0.252 0.000 0.977 44 V CA -0.676 61.421 62.300 -0.339 0.000 0.852 44 V CB 0.987 32.590 31.823 -0.366 0.000 1.058 44 V HN 0.436 nan 8.190 nan 0.000 0.462 45 Q N 4.684 124.361 119.800 -0.204 0.000 2.406 45 Q HA 0.334 4.674 4.340 -0.001 0.000 0.242 45 Q C -2.553 173.368 176.000 -0.133 0.000 1.036 45 Q CA -1.748 53.973 55.803 -0.137 0.000 0.904 45 Q CB 1.673 30.352 28.738 -0.099 0.000 1.244 45 Q HN 0.397 nan 8.270 nan 0.000 0.478 46 P HA 0.020 nan 4.420 nan 0.000 0.271 46 P C -0.800 176.445 177.300 -0.091 0.000 1.216 46 P CA -0.122 62.926 63.100 -0.086 0.000 0.776 46 P CB 0.567 32.229 31.700 -0.064 0.000 0.881 47 I N 2.556 123.064 120.570 -0.102 0.000 2.291 47 I HA 0.184 4.353 4.170 -0.001 0.000 0.290 47 I C 1.445 177.480 176.117 -0.137 0.000 1.050 47 I CA 0.095 61.310 61.300 -0.142 0.000 1.245 47 I CB 0.317 38.198 38.000 -0.200 0.000 1.405 47 I HN 0.386 nan 8.210 nan 0.000 0.478 48 A N 4.055 126.813 122.820 -0.103 0.000 1.948 48 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 48 A C 2.281 179.819 177.584 -0.077 0.000 1.177 48 A CA 2.136 54.128 52.037 -0.076 0.000 0.636 48 A CB -0.475 18.498 19.000 -0.046 0.000 0.815 48 A HN 0.661 nan 8.150 nan 0.000 0.449 49 S N -0.837 114.809 115.700 -0.089 0.000 2.383 49 S HA 0.054 4.523 4.470 -0.001 0.000 0.227 49 S C 0.686 175.211 174.600 -0.126 0.000 1.026 49 S CA 0.655 58.821 58.200 -0.056 0.000 0.981 49 S CB -0.219 62.942 63.200 -0.066 0.000 0.818 49 S HN 0.448 nan 8.310 nan 0.000 0.472 50 L N 2.521 123.585 121.223 -0.265 0.000 2.371 50 L HA 0.346 4.686 4.340 -0.001 0.000 0.262 50 L C -2.860 173.733 176.870 -0.461 0.000 1.054 50 L CA -2.200 52.346 54.840 -0.491 0.000 0.924 50 L CB 0.860 42.534 42.059 -0.642 0.000 1.295 50 L HN -0.154 nan 8.230 nan 0.000 0.441 51 P HA -0.009 nan 4.420 nan 0.000 0.253 51 P C 0.962 177.971 177.300 -0.485 0.000 1.170 51 P CA 0.989 63.676 63.100 -0.689 0.000 0.806 51 P CB 0.615 31.337 31.700 -1.630 0.000 0.775 52 G N 1.789 110.485 108.800 -0.174 0.000 2.376 52 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.208 52 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.208 52 G C 0.080 175.018 174.900 0.064 0.000 1.032 52 G CA -0.267 44.850 45.100 0.028 0.000 0.641 52 G HN 0.470 nan 8.290 nan 0.000 0.503 53 V N 2.066 121.954 119.914 -0.043 0.000 2.614 53 V HA 0.648 4.768 4.120 -0.001 0.000 0.291 53 V C 0.764 176.916 176.094 0.096 0.000 1.049 53 V CA 0.722 63.051 62.300 0.048 0.000 1.038 53 V CB 0.963 32.698 31.823 -0.147 0.000 0.980 53 V HN 1.567 nan 8.190 nan 0.000 0.481 54 A N 5.267 128.256 122.820 0.283 0.000 2.583 54 A HA 0.817 5.137 4.320 -0.001 0.000 0.289 54 A C -0.655 177.107 177.584 0.296 0.000 1.151 54 A CA -1.049 51.087 52.037 0.165 0.000 0.695 54 A CB 1.494 20.474 19.000 -0.033 0.000 1.290 54 A HN 0.734 nan 8.150 nan 0.000 0.419 55 R N 0.060 120.597 120.500 0.061 0.000 2.265 55 R HA 0.527 4.866 4.340 -0.001 0.000 0.319 55 R C -1.795 174.502 176.300 -0.005 0.000 1.006 55 R CA -0.035 56.159 56.100 0.157 0.000 0.880 55 R CB 0.779 31.109 30.300 0.050 0.000 1.077 55 R HN 0.596 nan 8.270 nan 0.000 0.454 56 Y N 0.225 120.592 120.300 0.111 0.000 2.341 56 Y HA 0.372 4.922 4.550 -0.001 0.000 0.338 56 Y C 0.946 176.891 175.900 0.076 0.000 0.965 56 Y CA -0.924 57.227 58.100 0.085 0.000 1.108 56 Y CB 1.992 40.507 38.460 0.091 0.000 1.180 56 Y HN 0.727 nan 8.280 nan 0.000 0.458 57 G N 1.160 110.057 108.800 0.163 0.000 2.503 57 G HA2 0.302 4.262 3.960 -0.001 0.000 0.257 57 G HA3 0.302 4.262 3.960 -0.001 0.000 0.257 57 G C 0.823 175.796 174.900 0.121 0.000 1.214 57 G CA -0.572 44.596 45.100 0.113 0.000 0.839 57 G HN 0.638 nan 8.290 nan 0.000 0.559 58 V N 1.392 121.358 119.914 0.087 0.000 2.311 58 V HA -0.274 3.846 4.120 -0.001 0.000 0.256 58 V C 2.208 178.343 176.094 0.068 0.000 1.077 58 V CA 2.324 64.666 62.300 0.070 0.000 1.067 58 V CB -0.574 31.273 31.823 0.040 0.000 0.659 58 V HN 0.748 nan 8.190 nan 0.000 0.451 59 N N -0.191 118.546 118.700 0.062 0.000 2.484 59 N HA 0.028 4.768 4.740 -0.001 0.000 0.245 59 N C 0.973 176.533 175.510 0.082 0.000 1.184 59 N CA 0.186 53.269 53.050 0.055 0.000 0.884 59 N CB 0.138 38.648 38.487 0.037 0.000 1.182 59 N HN 0.414 nan 8.380 nan 0.000 0.493 60 Q N -1.003 118.870 119.800 0.123 0.000 1.907 60 Q HA 0.118 4.457 4.340 -0.001 0.000 0.195 60 Q C 0.831 176.955 176.000 0.207 0.000 0.742 60 Q CA -0.014 55.901 55.803 0.186 0.000 0.877 60 Q CB 0.218 29.103 28.738 0.245 0.000 1.216 60 Q HN 0.247 nan 8.270 nan 0.000 0.417 61 L N 1.944 123.258 121.223 0.152 0.000 2.005 61 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 61 L C 2.208 179.158 176.870 0.133 0.000 1.072 61 L CA 2.362 57.268 54.840 0.110 0.000 0.744 61 L CB -0.703 41.427 42.059 0.118 0.000 0.895 61 L HN 0.360 nan 8.230 nan 0.000 0.433 62 E N -0.317 119.969 120.200 0.144 0.000 2.501 62 E HA -0.134 4.215 4.350 -0.001 0.000 0.203 62 E C 0.308 177.003 176.600 0.159 0.000 1.072 62 E CA 0.431 56.937 56.400 0.177 0.000 0.885 62 E CB -0.212 29.504 29.700 0.027 0.000 0.813 62 E HN 0.562 nan 8.360 nan 0.000 0.556 66 R N 2.212 122.723 120.500 0.018 0.000 2.083 66 R HA -0.119 4.221 4.340 -0.001 0.000 0.237 66 R C -0.781 175.497 176.300 -0.037 0.000 1.137 66 R CA 2.346 58.486 56.100 0.067 0.000 0.951 66 R CB -0.730 29.721 30.300 0.251 0.000 0.851 66 R HN 0.252 nan 8.270 nan 0.000 0.434 67 P HA -0.132 nan 4.420 nan 0.000 0.226 67 P C 1.054 178.294 177.300 -0.101 0.000 1.153 67 P CA 1.247 64.317 63.100 -0.050 0.000 0.777 67 P CB 0.061 31.739 31.700 -0.035 0.000 0.794 68 L N -1.226 119.906 121.223 -0.151 0.000 2.253 68 L HA -0.003 4.336 4.340 -0.001 0.000 0.205 68 L C 2.692 179.441 176.870 -0.200 0.000 1.078 68 L CA 0.556 55.280 54.840 -0.192 0.000 0.805 68 L CB -0.874 41.041 42.059 -0.241 0.000 0.963 68 L HN -0.233 nan 8.230 nan 0.000 0.459 69 V N 0.383 120.137 119.914 -0.266 0.000 2.332 69 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 69 V C 2.262 178.261 176.094 -0.157 0.000 1.055 69 V CA 1.838 63.964 62.300 -0.291 0.000 1.038 69 V CB -0.529 30.975 31.823 -0.531 0.000 0.651 69 V HN 0.470 nan 8.190 nan 0.000 0.450 70 E N 0.336 120.469 120.200 -0.111 0.000 2.274 70 E HA -0.074 4.276 4.350 -0.001 0.000 0.194 70 E C 2.157 178.719 176.600 -0.062 0.000 0.996 70 E CA 0.998 57.363 56.400 -0.058 0.000 0.840 70 E CB -0.249 29.434 29.700 -0.030 0.000 0.772 70 E HN 0.611 nan 8.360 nan 0.000 0.491 71 A N 0.405 123.173 122.820 -0.087 0.000 2.167 71 A HA 0.162 4.482 4.320 -0.001 0.000 0.214 71 A C 1.763 179.301 177.584 -0.077 0.000 1.151 71 A CA 1.064 53.051 52.037 -0.084 0.000 0.735 71 A CB -0.090 18.842 19.000 -0.113 0.000 0.802 71 A HN 0.356 nan 8.150 nan 0.000 0.467 72 G N -2.078 106.673 108.800 -0.081 0.000 2.183 72 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.168 72 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.168 72 G C 0.000 174.853 174.900 -0.079 0.000 1.008 72 G CA -0.097 44.963 45.100 -0.066 0.000 0.677 72 G HN 0.781 nan 8.290 nan 0.000 0.498 73 L N 1.270 122.425 121.223 -0.112 0.000 2.578 73 L HA 0.493 4.833 4.340 -0.001 0.000 0.279 73 L C 1.475 178.283 176.870 -0.103 0.000 1.227 73 L CA 0.580 55.348 54.840 -0.119 0.000 0.900 73 L CB 0.450 42.409 42.059 -0.168 0.000 1.144 73 L HN 0.176 nan 8.230 nan 0.000 0.496 74 R N 3.014 123.469 120.500 -0.076 0.000 2.164 74 R HA 0.250 4.589 4.340 -0.001 0.000 0.198 74 R C -0.241 176.025 176.300 -0.058 0.000 1.028 74 R CA 0.589 56.653 56.100 -0.060 0.000 1.083 74 R CB -0.062 30.212 30.300 -0.043 0.000 1.026 74 R HN 0.684 nan 8.270 nan 0.000 0.514 75 C N 0.782 120.048 119.300 -0.057 0.000 2.994 75 C HA 0.749 5.208 4.460 -0.001 0.000 0.305 75 C C -1.135 173.822 174.990 -0.055 0.000 1.251 75 C CA -0.633 58.351 59.018 -0.057 0.000 1.478 75 C CB 1.568 29.272 27.740 -0.061 0.000 1.922 75 C HN 0.193 nan 8.230 nan 0.000 0.472 76 V N 3.498 123.373 119.914 -0.066 0.000 2.808 76 V HA 0.610 4.730 4.120 -0.001 0.000 0.308 76 V C -1.137 174.873 176.094 -0.140 0.000 1.099 76 V CA -0.666 61.584 62.300 -0.084 0.000 0.920 76 V CB 1.544 33.333 31.823 -0.057 0.000 1.014 76 V HN 0.995 nan 8.190 nan 0.000 0.425 77 L N 4.925 126.016 121.223 -0.221 0.000 2.264 77 L HA 0.605 4.944 4.340 -0.001 0.000 0.287 77 L C -0.785 175.811 176.870 -0.457 0.000 1.039 77 L CA -0.687 53.955 54.840 -0.330 0.000 0.829 77 L CB 1.052 42.895 42.059 -0.360 0.000 1.211 77 L HN 0.708 nan 8.230 nan 0.000 0.427 78 I N 5.414 125.781 120.570 -0.338 0.000 2.496 78 I HA 0.131 4.301 4.170 -0.001 0.000 0.285 78 I C -0.480 175.455 176.117 -0.303 0.000 1.080 78 I CA 0.731 61.901 61.300 -0.215 0.000 1.404 78 I CB 0.427 38.408 38.000 -0.032 0.000 1.403 78 I HN 0.300 nan 8.210 nan 0.000 0.539 79 F N 4.365 124.407 119.950 0.153 0.000 2.500 79 F HA 0.545 5.071 4.527 -0.001 0.000 0.349 79 F C 0.764 176.736 175.800 0.287 0.000 1.127 79 F CA -0.911 57.269 58.000 0.300 0.000 0.998 79 F CB 1.396 40.735 39.000 0.565 0.000 1.237 79 F HN 0.503 nan 8.300 nan 0.000 0.439 80 G N 1.659 110.688 108.800 0.382 0.000 2.432 80 G HA2 0.489 4.448 3.960 -0.001 0.000 0.257 80 G HA3 0.489 4.448 3.960 -0.001 0.000 0.257 80 G C -0.978 174.041 174.900 0.199 0.000 1.238 80 G CA -0.365 44.889 45.100 0.256 0.000 0.838 80 G HN 0.429 nan 8.290 nan 0.000 0.547 81 V N 5.155 125.147 119.914 0.130 0.000 2.465 81 V HA 0.245 4.365 4.120 -0.001 0.000 0.263 81 V C -1.837 174.272 176.094 0.025 0.000 0.981 81 V CA -1.066 61.262 62.300 0.046 0.000 0.838 81 V CB 1.198 33.020 31.823 -0.001 0.000 1.068 81 V HN 0.733 nan 8.190 nan 0.000 0.458 82 P HA 0.307 nan 4.420 nan 0.000 0.277 82 P C 0.089 177.384 177.300 -0.008 0.000 1.276 82 P CA -0.190 62.917 63.100 0.012 0.000 0.788 82 P CB 1.205 32.915 31.700 0.017 0.000 1.114 83 S N -1.862 113.833 115.700 -0.009 0.000 2.745 83 S HA 0.352 4.822 4.470 -0.001 0.000 0.232 83 S C 0.013 174.605 174.600 -0.014 0.000 0.804 83 S CA -0.775 57.414 58.200 -0.017 0.000 1.071 83 S CB -0.259 62.928 63.200 -0.021 0.000 1.480 83 S HN 0.760 nan 8.310 nan 0.000 0.467 98 D N 1.536 121.913 120.400 -0.039 0.000 2.443 98 D HA 0.302 4.941 4.640 -0.001 0.000 0.221 98 D C -0.565 175.702 176.300 -0.054 0.000 1.097 98 D CA -0.127 53.837 54.000 -0.060 0.000 0.865 98 D CB 1.339 42.108 40.800 -0.052 0.000 1.034 98 D HN 0.545 nan 8.370 nan 0.000 0.511 99 S N 2.484 118.141 115.700 -0.072 0.000 2.608 99 S HA 0.251 4.720 4.470 -0.001 0.000 0.261 99 S C -1.371 173.204 174.600 -0.042 0.000 1.314 99 S CA -0.995 57.179 58.200 -0.043 0.000 0.992 99 S CB 1.081 64.262 63.200 -0.031 0.000 0.935 99 S HN 0.224 nan 8.310 nan 0.000 0.564 100 P HA -0.125 nan 4.420 nan 0.000 0.223 100 P C 1.426 178.736 177.300 0.016 0.000 1.144 100 P CA 1.617 64.729 63.100 0.020 0.000 0.783 100 P CB -0.558 31.174 31.700 0.053 0.000 0.771 101 T N -2.824 111.728 114.554 -0.004 0.000 2.937 101 T HA 0.040 4.389 4.350 -0.001 0.000 0.260 101 T C 2.031 176.630 174.700 -0.167 0.000 1.051 101 T CA 0.469 62.563 62.100 -0.009 0.000 1.141 101 T CB -1.039 67.900 68.868 0.118 0.000 0.879 101 T HN 0.043 nan 8.240 nan 0.000 0.459 102 I N 1.137 121.536 120.570 -0.285 0.000 2.617 102 I HA 0.004 4.174 4.170 -0.001 0.000 0.256 102 I C 2.665 178.697 176.117 -0.142 0.000 1.167 102 I CA 1.051 62.167 61.300 -0.306 0.000 1.469 102 I CB -0.305 37.505 38.000 -0.315 0.000 1.098 102 I HN 0.328 nan 8.210 nan 0.000 0.436 103 E N 1.220 121.367 120.200 -0.089 0.000 2.112 103 E HA -0.088 4.262 4.350 -0.001 0.000 0.190 103 E C 2.393 178.978 176.600 -0.024 0.000 0.979 103 E CA 1.042 57.414 56.400 -0.046 0.000 0.814 103 E CB -0.063 29.621 29.700 -0.026 0.000 0.762 103 E HN 0.459 nan 8.360 nan 0.000 0.460 104 A N 1.311 124.125 122.820 -0.009 0.000 1.855 104 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 104 A C 2.441 180.036 177.584 0.018 0.000 1.191 104 A CA 1.240 53.289 52.037 0.020 0.000 0.613 104 A CB -0.949 18.076 19.000 0.042 0.000 0.829 104 A HN 0.201 nan 8.150 nan 0.000 0.442 105 V N 0.369 120.285 119.914 0.003 0.000 2.380 105 V HA -0.308 3.812 4.120 -0.001 0.000 0.251 105 V C 2.517 178.614 176.094 0.006 0.000 1.063 105 V CA 2.632 64.940 62.300 0.013 0.000 1.055 105 V CB -0.683 31.143 31.823 0.006 0.000 0.657 105 V HN 0.629 nan 8.190 nan 0.000 0.455 106 R N -0.851 119.639 120.500 -0.016 0.000 2.073 106 R HA -0.052 4.287 4.340 -0.001 0.000 0.229 106 R C 2.178 178.465 176.300 -0.022 0.000 1.120 106 R CA 1.601 57.689 56.100 -0.020 0.000 0.967 106 R CB -0.559 29.723 30.300 -0.031 0.000 0.862 106 R HN 0.502 nan 8.270 nan 0.000 0.436 107 L N 1.287 122.498 121.223 -0.020 0.000 2.083 107 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 107 L C 1.891 178.730 176.870 -0.053 0.000 1.083 107 L CA 1.630 56.447 54.840 -0.039 0.000 0.752 107 L CB -0.281 41.766 42.059 -0.020 0.000 0.899 107 L HN 0.121 nan 8.230 nan 0.000 0.433 108 L N -1.172 120.066 121.223 0.025 0.000 2.109 108 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 108 L C 2.640 179.566 176.870 0.092 0.000 1.086 108 L CA 0.554 55.470 54.840 0.127 0.000 0.760 108 L CB -0.630 41.535 42.059 0.178 0.000 0.910 108 L HN 0.182 nan 8.230 nan 0.000 0.437 109 R N 0.393 120.918 120.500 0.041 0.000 2.148 109 R HA -0.095 4.244 4.340 -0.001 0.000 0.223 109 R C 2.106 178.402 176.300 -0.007 0.000 1.088 109 R CA 0.949 57.067 56.100 0.031 0.000 0.985 109 R CB -0.210 30.102 30.300 0.019 0.000 0.880 109 R HN 0.371 nan 8.270 nan 0.000 0.451 110 K N -0.236 120.135 120.400 -0.048 0.000 2.098 110 K HA -0.007 4.312 4.320 -0.001 0.000 0.203 110 K C 1.546 178.060 176.600 -0.143 0.000 1.051 110 K CA 1.261 57.502 56.287 -0.076 0.000 0.957 110 K CB 0.243 32.698 32.500 -0.074 0.000 0.738 110 K HN -0.051 nan 8.250 nan 0.000 0.447 111 T N 0.236 114.629 114.554 -0.268 0.000 2.851 111 T HA 0.022 4.371 4.350 -0.001 0.000 0.262 111 T C -0.013 174.318 174.700 -0.614 0.000 1.043 111 T CA 0.826 62.598 62.100 -0.546 0.000 1.140 111 T CB -0.007 68.314 68.868 -0.911 0.000 0.872 111 T HN 0.035 nan 8.240 nan 0.000 0.446 112 F N 1.967 121.914 119.950 -0.006 0.000 2.453 112 F HA 0.358 4.885 4.527 -0.000 0.000 0.358 112 F C -1.775 174.021 175.800 -0.007 0.000 1.129 112 F CA -3.187 54.809 58.000 -0.007 0.000 1.200 112 F CB 1.217 40.212 39.000 -0.010 0.000 1.431 112 F HN -0.044 nan 8.300 nan 0.000 0.503 113 P HA -0.139 nan 4.420 nan 0.000 0.223 113 P C 1.655 178.998 177.300 0.071 0.000 1.151 113 P CA 1.085 64.226 63.100 0.068 0.000 0.787 113 P CB 0.580 32.301 31.700 0.036 0.000 0.788 114 S N -1.121 114.633 115.700 0.090 0.000 2.425 114 S HA 0.008 4.478 4.470 -0.001 0.000 0.225 114 S C 1.004 175.632 174.600 0.047 0.000 1.024 114 S CA -0.316 57.919 58.200 0.058 0.000 0.951 114 S CB -0.907 62.324 63.200 0.051 0.000 0.796 114 S HN -0.016 nan 8.310 nan 0.000 0.498 115 L N 2.710 123.977 121.223 0.073 0.000 2.499 115 L HA 0.271 4.610 4.340 -0.001 0.000 0.281 115 L C -0.260 176.626 176.870 0.026 0.000 1.234 115 L CA 0.292 55.150 54.840 0.030 0.000 0.839 115 L CB 0.334 42.420 42.059 0.044 0.000 1.104 115 L HN 0.229 nan 8.230 nan 0.000 0.500 116 L N 6.179 127.400 121.223 -0.002 0.000 2.277 116 L HA 0.353 4.692 4.340 -0.001 0.000 0.284 116 L C -0.880 175.985 176.870 -0.010 0.000 1.028 116 L CA -0.485 54.352 54.840 -0.005 0.000 0.835 116 L CB 1.024 43.071 42.059 -0.019 0.000 1.215 116 L HN 0.403 nan 8.230 nan 0.000 0.425 117 V N 5.115 125.033 119.914 0.007 0.000 2.455 117 V HA 0.500 4.620 4.120 -0.001 0.000 0.273 117 V C 0.713 176.800 176.094 -0.012 0.000 1.045 117 V CA -0.406 61.897 62.300 0.005 0.000 0.976 117 V CB 0.929 32.771 31.823 0.031 0.000 0.993 117 V HN 0.896 nan 8.190 nan 0.000 0.475 118 A N 4.940 127.734 122.820 -0.044 0.000 2.331 118 A HA 0.714 5.034 4.320 -0.001 0.000 0.320 118 A C -0.565 176.963 177.584 -0.092 0.000 1.138 118 A CA -0.393 51.603 52.037 -0.069 0.000 0.790 118 A CB 1.136 20.074 19.000 -0.103 0.000 1.206 118 A HN 0.824 nan 8.150 nan 0.000 0.470 119 C N 1.245 120.502 119.300 -0.072 0.000 2.456 119 C HA 0.602 5.061 4.460 -0.001 0.000 0.325 119 C C -0.051 174.836 174.990 -0.171 0.000 1.217 119 C CA -0.441 58.525 59.018 -0.087 0.000 1.687 119 C CB 1.212 28.994 27.740 0.070 0.000 2.270 119 C HN 0.931 nan 8.230 nan 0.000 0.499 120 D N 1.656 121.936 120.400 -0.201 0.000 2.428 120 D HA 0.364 5.004 4.640 -0.001 0.000 0.221 120 D C -0.345 175.884 176.300 -0.119 0.000 1.123 120 D CA -0.094 53.853 54.000 -0.088 0.000 0.869 120 D CB 0.797 41.591 40.800 -0.010 0.000 1.032 120 D HN 0.322 nan 8.370 nan 0.000 0.506 121 V N 4.967 124.769 119.914 -0.186 0.000 2.415 121 V HA 0.197 4.316 4.120 -0.001 0.000 0.267 121 V C 0.481 176.507 176.094 -0.113 0.000 1.042 121 V CA -0.532 61.619 62.300 -0.248 0.000 1.000 121 V CB 0.120 31.790 31.823 -0.256 0.000 1.015 121 V HN 0.736 nan 8.190 nan 0.000 0.478 122 C N 6.257 125.520 119.300 -0.062 0.000 3.080 122 C HA 0.760 5.220 4.460 -0.001 0.000 0.307 122 C C -0.295 174.691 174.990 -0.006 0.000 1.311 122 C CA -0.654 58.348 59.018 -0.026 0.000 1.533 122 C CB 1.461 29.213 27.740 0.019 0.000 1.970 122 C HN 0.842 nan 8.230 nan 0.000 0.467 143 S N -1.755 113.926 115.700 -0.031 0.000 2.470 143 S HA -0.084 4.386 4.470 -0.001 0.000 0.225 143 S C 1.437 176.025 174.600 -0.021 0.000 1.006 143 S CA 0.825 59.007 58.200 -0.029 0.000 0.934 143 S CB 0.359 63.544 63.200 -0.025 0.000 0.778 143 S HN 0.612 nan 8.310 nan 0.000 0.517 144 E N 2.302 122.492 120.200 -0.017 0.000 2.077 144 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 144 E C 1.674 178.266 176.600 -0.012 0.000 0.989 144 E CA 1.566 57.958 56.400 -0.012 0.000 0.800 144 E CB -0.420 29.274 29.700 -0.010 0.000 0.746 144 E HN 0.755 nan 8.360 nan 0.000 0.452 145 E N -0.694 119.497 120.200 -0.015 0.000 2.502 145 E HA 0.048 4.397 4.350 -0.001 0.000 0.194 145 E C 1.283 177.873 176.600 -0.016 0.000 1.062 145 E CA 0.471 56.863 56.400 -0.013 0.000 0.867 145 E CB 0.297 29.988 29.700 -0.015 0.000 0.888 145 E HN 0.109 nan 8.360 nan 0.000 0.510 146 S N 0.159 115.847 115.700 -0.020 0.000 2.502 146 S HA 0.104 4.574 4.470 -0.001 0.000 0.215 146 S C 1.596 176.184 174.600 -0.019 0.000 1.009 146 S CA -0.264 57.922 58.200 -0.023 0.000 0.908 146 S CB 0.302 63.482 63.200 -0.034 0.000 0.801 146 S HN 0.174 nan 8.310 nan 0.000 0.505 147 R N 2.126 122.616 120.500 -0.016 0.000 2.082 147 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 147 R C 2.611 178.904 176.300 -0.011 0.000 1.136 147 R CA 1.728 57.820 56.100 -0.013 0.000 0.935 147 R CB -0.478 29.817 30.300 -0.009 0.000 0.842 147 R HN 0.457 nan 8.270 nan 0.000 0.430 148 Q N 1.239 121.035 119.800 -0.006 0.000 2.181 148 Q HA -0.181 4.159 4.340 -0.001 0.000 0.205 148 Q C 1.778 177.776 176.000 -0.004 0.000 0.980 148 Q CA 1.525 57.327 55.803 -0.002 0.000 0.862 148 Q CB -0.408 28.332 28.738 0.004 0.000 0.905 148 Q HN 0.366 nan 8.270 nan 0.000 0.429 149 R N 0.018 120.514 120.500 -0.007 0.000 2.152 149 R HA -0.034 4.305 4.340 -0.001 0.000 0.232 149 R C 2.281 178.576 176.300 -0.008 0.000 1.117 149 R CA 1.119 57.216 56.100 -0.005 0.000 0.981 149 R CB -0.237 30.058 30.300 -0.009 0.000 0.870 149 R HN 0.209 nan 8.270 nan 0.000 0.451 150 L N 0.029 121.242 121.223 -0.017 0.000 2.270 150 L HA 0.130 4.470 4.340 -0.001 0.000 0.210 150 L C 2.075 178.926 176.870 -0.031 0.000 1.104 150 L CA 1.198 56.022 54.840 -0.027 0.000 0.804 150 L CB -0.171 41.869 42.059 -0.032 0.000 0.937 150 L HN 0.046 nan 8.230 nan 0.000 0.450 151 A N 0.136 122.942 122.820 -0.023 0.000 1.872 151 A HA -0.180 4.140 4.320 -0.001 0.000 0.214 151 A C 2.114 179.680 177.584 -0.030 0.000 1.187 151 A CA 1.283 53.303 52.037 -0.028 0.000 0.614 151 A CB -0.646 18.343 19.000 -0.019 0.000 0.826 151 A HN 0.656 nan 8.150 nan 0.000 0.442 152 E N 0.033 120.223 120.200 -0.016 0.000 2.118 152 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 152 E C 1.688 178.303 176.600 0.023 0.000 0.992 152 E CA 1.692 58.087 56.400 -0.008 0.000 0.804 152 E CB -0.616 29.087 29.700 0.006 0.000 0.741 152 E HN 0.290 nan 8.360 nan 0.000 0.458 153 V N 1.999 121.936 119.914 0.038 0.000 2.229 153 V HA -0.239 3.880 4.120 -0.001 0.000 0.243 153 V C 2.693 178.864 176.094 0.129 0.000 1.042 153 V CA 1.942 64.308 62.300 0.109 0.000 1.000 153 V CB -0.959 30.898 31.823 0.057 0.000 0.637 153 V HN 0.505 nan 8.190 nan 0.000 0.446 154 A N -0.481 122.317 122.820 -0.036 0.000 1.948 154 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 154 A C 2.277 179.877 177.584 0.028 0.000 1.177 154 A CA 2.229 54.213 52.037 -0.088 0.000 0.636 154 A CB -0.664 18.273 19.000 -0.103 0.000 0.815 154 A HN 0.519 nan 8.150 nan 0.000 0.449 155 L N -1.039 120.186 121.223 0.003 0.000 2.141 155 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 155 L C 2.805 179.685 176.870 0.018 0.000 1.094 155 L CA 1.253 56.067 54.840 -0.044 0.000 0.763 155 L CB -0.353 41.612 42.059 -0.158 0.000 0.908 155 L HN 0.417 nan 8.230 nan 0.000 0.437 156 A N -0.575 122.302 122.820 0.095 0.000 1.877 156 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 156 A C 1.910 179.553 177.584 0.097 0.000 1.186 156 A CA 1.655 53.742 52.037 0.085 0.000 0.620 156 A CB -0.978 18.077 19.000 0.093 0.000 0.822 156 A HN 0.505 nan 8.150 nan 0.000 0.443 157 Y N 0.086 120.371 120.300 -0.024 0.000 2.224 157 Y HA -0.071 4.479 4.550 -0.001 0.000 0.289 157 Y C 2.916 178.805 175.900 -0.019 0.000 1.146 157 Y CA 0.429 58.519 58.100 -0.017 0.000 1.182 157 Y CB -0.953 37.498 38.460 -0.016 0.000 0.983 157 Y HN 0.330 nan 8.280 nan 0.000 0.524 158 A N 0.580 123.488 122.820 0.147 0.000 1.859 158 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 158 A C 2.249 179.858 177.584 0.042 0.000 1.198 158 A CA 2.262 54.339 52.037 0.067 0.000 0.629 158 A CB -0.684 18.333 19.000 0.029 0.000 0.830 158 A HN 0.430 nan 8.150 nan 0.000 0.446 159 K N -0.437 119.979 120.400 0.028 0.000 2.103 159 K HA -0.085 4.234 4.320 -0.001 0.000 0.207 159 K C 2.206 178.811 176.600 0.008 0.000 1.048 159 K CA 1.121 57.418 56.287 0.017 0.000 0.930 159 K CB -0.368 32.139 32.500 0.011 0.000 0.716 159 K HN 0.463 nan 8.250 nan 0.000 0.444 160 A N 0.317 123.135 122.820 -0.003 0.000 2.070 160 A HA -0.051 4.269 4.320 -0.001 0.000 0.220 160 A C 1.683 179.264 177.584 -0.005 0.000 1.159 160 A CA 1.808 53.830 52.037 -0.025 0.000 0.656 160 A CB -0.350 18.604 19.000 -0.078 0.000 0.800 160 A HN 0.507 nan 8.150 nan 0.000 0.453 161 G N -3.067 105.744 108.800 0.017 0.000 2.273 161 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.162 161 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.162 161 G C 0.297 175.219 174.900 0.037 0.000 1.006 161 G CA -0.042 45.071 45.100 0.022 0.000 0.704 161 G HN 0.955 nan 8.290 nan 0.000 0.487 162 C N 1.431 120.767 119.300 0.060 0.000 2.596 162 C HA 0.468 4.928 4.460 -0.001 0.000 0.414 162 C C 1.876 176.891 174.990 0.043 0.000 1.396 162 C CA 1.111 60.172 59.018 0.073 0.000 1.698 162 C CB 0.282 28.107 27.740 0.141 0.000 2.572 162 C HN 0.622 nan 8.230 nan 0.000 0.604 163 Q N 2.670 122.486 119.800 0.026 0.000 2.350 163 Q HA 0.258 4.598 4.340 -0.001 0.000 0.225 163 Q C -0.442 175.559 176.000 0.001 0.000 0.878 163 Q CA 0.443 56.254 55.803 0.013 0.000 0.935 163 Q CB 0.690 29.434 28.738 0.009 0.000 1.099 163 Q HN 0.659 nan 8.270 nan 0.000 0.527 164 V N 1.751 121.661 119.914 -0.006 0.000 2.567 164 V HA 0.255 4.374 4.120 -0.001 0.000 0.298 164 V C -0.512 175.562 176.094 -0.032 0.000 1.047 164 V CA -1.032 61.255 62.300 -0.022 0.000 0.880 164 V CB 1.813 33.614 31.823 -0.036 0.000 1.009 164 V HN 0.036 nan 8.190 nan 0.000 0.429 165 V N 1.914 121.807 119.914 -0.035 0.000 2.481 165 V HA 0.962 5.081 4.120 -0.001 0.000 0.286 165 V C 0.385 176.462 176.094 -0.029 0.000 1.042 165 V CA -0.384 61.881 62.300 -0.059 0.000 0.928 165 V CB 1.463 33.244 31.823 -0.069 0.000 0.986 165 V HN 1.103 nan 8.190 nan 0.000 0.462 166 A N 6.457 129.271 122.820 -0.010 0.000 2.536 166 A HA 0.730 5.049 4.320 -0.001 0.000 0.329 166 A C -2.478 175.216 177.584 0.184 0.000 1.321 166 A CA -1.664 50.453 52.037 0.134 0.000 0.804 166 A CB 0.723 19.843 19.000 0.200 0.000 1.126 166 A HN 0.776 nan 8.150 nan 0.000 0.480 167 P HA 0.101 nan 4.420 nan 0.000 0.275 167 P C 0.254 177.514 177.300 -0.067 0.000 1.276 167 P CA 0.207 63.314 63.100 0.011 0.000 0.782 167 P CB 1.073 32.775 31.700 0.004 0.000 0.851 168 S N 1.364 116.869 115.700 -0.325 0.000 2.526 168 S HA 0.240 4.709 4.470 -0.001 0.000 0.245 168 S C 0.058 174.450 174.600 -0.347 0.000 1.103 168 S CA -0.626 57.133 58.200 -0.735 0.000 1.095 168 S CB -0.157 62.312 63.200 -1.218 0.000 0.826 168 S HN 0.241 nan 8.310 nan 0.000 0.468 173 G N 2.513 111.308 108.800 -0.008 0.000 2.144 173 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.218 173 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.218 173 G C 1.197 176.093 174.900 -0.007 0.000 0.988 173 G CA 0.513 45.609 45.100 -0.006 0.000 0.659 173 G HN 0.572 nan 8.290 nan 0.000 0.522 174 R N -0.115 120.380 120.500 -0.009 0.000 2.127 174 R HA 0.089 4.428 4.340 -0.001 0.000 0.238 174 R C 2.146 178.441 176.300 -0.010 0.000 1.134 174 R CA 1.769 57.862 56.100 -0.012 0.000 0.975 174 R CB -0.595 29.697 30.300 -0.014 0.000 0.865 174 R HN 0.417 nan 8.270 nan 0.000 0.447 175 V N 1.681 121.591 119.914 -0.006 0.000 2.244 175 V HA -0.218 3.902 4.120 -0.001 0.000 0.244 175 V C 2.459 178.551 176.094 -0.003 0.000 1.042 175 V CA 2.153 64.450 62.300 -0.004 0.000 1.006 175 V CB -0.676 31.145 31.823 -0.004 0.000 0.641 175 V HN 0.347 nan 8.190 nan 0.000 0.446 176 E N 0.931 121.129 120.200 -0.002 0.000 2.097 176 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 176 E C 2.044 178.645 176.600 0.002 0.000 1.000 176 E CA 1.959 58.361 56.400 0.002 0.000 0.804 176 E CB -0.597 29.105 29.700 0.002 0.000 0.740 176 E HN 0.505 nan 8.360 nan 0.000 0.454 177 A N 0.672 123.491 122.820 -0.001 0.000 1.841 177 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 177 A C 2.458 180.040 177.584 -0.003 0.000 1.199 177 A CA 1.937 53.974 52.037 -0.001 0.000 0.621 177 A CB -0.972 18.024 19.000 -0.006 0.000 0.835 177 A HN 0.365 nan 8.150 nan 0.000 0.445 178 I N -0.843 119.720 120.570 -0.011 0.000 2.163 178 I HA -0.269 3.901 4.170 -0.001 0.000 0.243 178 I C 2.559 178.671 176.117 -0.009 0.000 1.085 178 I CA 1.933 63.223 61.300 -0.018 0.000 1.347 178 I CB -0.309 37.675 38.000 -0.026 0.000 1.044 178 I HN 0.257 nan 8.210 nan 0.000 0.408 179 K N 1.502 121.901 120.400 -0.003 0.000 2.063 179 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 179 K C 2.042 178.651 176.600 0.014 0.000 1.048 179 K CA 1.800 58.090 56.287 0.004 0.000 0.928 179 K CB -0.422 32.081 32.500 0.005 0.000 0.713 179 K HN 0.321 nan 8.250 nan 0.000 0.442 180 A N 0.204 123.034 122.820 0.016 0.000 1.930 180 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 180 A C 2.325 179.937 177.584 0.048 0.000 1.175 180 A CA 1.753 53.808 52.037 0.029 0.000 0.627 180 A CB -0.937 18.078 19.000 0.025 0.000 0.815 180 A HN 0.378 nan 8.150 nan 0.000 0.443 181 A N -0.184 122.654 122.820 0.031 0.000 1.978 181 A HA -0.056 4.264 4.320 -0.001 0.000 0.220 181 A C 2.125 179.727 177.584 0.029 0.000 1.170 181 A CA 1.536 53.589 52.037 0.025 0.000 0.636 181 A CB -0.541 18.438 19.000 -0.033 0.000 0.810 181 A HN 0.490 nan 8.150 nan 0.000 0.448 182 L N -0.960 120.276 121.223 0.021 0.000 2.131 182 L HA -0.074 4.266 4.340 -0.001 0.000 0.206 182 L C 2.407 179.327 176.870 0.084 0.000 1.087 182 L CA 0.701 55.560 54.840 0.032 0.000 0.767 182 L CB -0.503 41.565 42.059 0.015 0.000 0.917 182 L HN 0.340 nan 8.230 nan 0.000 0.441 183 L N -0.157 121.109 121.223 0.072 0.000 2.141 183 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 183 L C 2.323 179.245 176.870 0.085 0.000 1.094 183 L CA 1.209 56.088 54.840 0.065 0.000 0.763 183 L CB -0.456 41.629 42.059 0.043 0.000 0.908 183 L HN 0.223 nan 8.230 nan 0.000 0.437 184 K N -0.848 119.637 120.400 0.142 0.000 2.439 184 K HA -0.078 4.242 4.320 -0.001 0.000 0.197 184 K C 0.653 177.275 176.600 0.036 0.000 1.041 184 K CA 0.727 57.084 56.287 0.117 0.000 0.970 184 K CB 0.032 32.635 32.500 0.171 0.000 0.773 184 K HN 0.383 nan 8.250 nan 0.000 0.479 185 H N -1.651 117.425 119.070 0.009 0.000 2.662 185 H HA 0.205 4.761 4.556 -0.001 0.000 0.268 185 H C 0.973 176.306 175.328 0.009 0.000 1.152 185 H CA 0.227 56.280 56.048 0.010 0.000 1.072 185 H CB 1.189 30.958 29.762 0.013 0.000 1.660 185 H HN 0.288 nan 8.280 nan 0.000 0.584 186 G N 0.754 109.613 108.800 0.098 0.000 2.347 186 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.247 186 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.247 186 G C 0.983 175.918 174.900 0.058 0.000 1.037 186 G CA 0.408 45.544 45.100 0.060 0.000 0.622 186 G HN 0.400 nan 8.290 nan 0.000 0.521 187 L N 2.241 123.509 121.223 0.074 0.000 2.798 187 L HA 0.285 4.625 4.340 -0.001 0.000 0.254 187 L C 2.454 179.346 176.870 0.038 0.000 1.176 187 L CA 0.496 55.366 54.840 0.049 0.000 0.991 187 L CB -0.595 41.491 42.059 0.045 0.000 1.225 187 L HN 0.361 nan 8.230 nan 0.000 0.420 188 G N 0.718 109.542 108.800 0.039 0.000 2.430 188 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.216 188 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.216 188 G C 1.172 176.085 174.900 0.021 0.000 1.146 188 G CA 0.248 45.366 45.100 0.029 0.000 0.793 188 G HN 0.588 nan 8.290 nan 0.000 0.537 189 N N -0.770 117.942 118.700 0.020 0.000 2.234 189 N HA 0.157 4.896 4.740 -0.001 0.000 0.227 189 N C 1.019 176.538 175.510 0.015 0.000 1.151 189 N CA -0.329 52.730 53.050 0.015 0.000 0.865 189 N CB 0.508 39.003 38.487 0.014 0.000 1.066 189 N HN 0.055 nan 8.380 nan 0.000 0.515 190 R N 0.187 120.697 120.500 0.017 0.000 2.509 190 R HA 0.326 4.666 4.340 -0.001 0.000 0.297 190 R C -0.749 175.560 176.300 0.015 0.000 0.951 190 R CA 0.072 56.182 56.100 0.016 0.000 1.103 190 R CB 1.081 31.393 30.300 0.020 0.000 1.283 190 R HN 0.018 nan 8.270 nan 0.000 0.534 191 V N 1.607 121.529 119.914 0.013 0.000 2.612 191 V HA 0.261 4.381 4.120 -0.001 0.000 0.301 191 V C -0.073 176.023 176.094 0.004 0.000 1.059 191 V CA -0.947 61.358 62.300 0.009 0.000 0.886 191 V CB 2.049 33.879 31.823 0.011 0.000 1.007 191 V HN 0.191 nan 8.190 nan 0.000 0.426 192 S N 4.171 119.870 115.700 -0.001 0.000 2.646 192 S HA 0.859 5.329 4.470 -0.001 0.000 0.276 192 S C -0.349 174.245 174.600 -0.011 0.000 1.222 192 S CA -0.596 57.600 58.200 -0.006 0.000 1.014 192 S CB 2.066 65.260 63.200 -0.010 0.000 0.991 192 S HN 0.461 nan 8.310 nan 0.000 0.533 196 Y N 3.474 123.761 120.300 -0.023 0.000 2.758 196 Y HA 0.166 4.715 4.550 -0.001 0.000 0.351 196 Y C 1.996 177.871 175.900 -0.042 0.000 1.214 196 Y CA 0.228 58.315 58.100 -0.021 0.000 1.983 196 Y CB -1.064 37.375 38.460 -0.036 0.000 2.062 196 Y HN 0.647 nan 8.280 nan 0.000 0.416 197 S N 1.426 117.156 115.700 0.049 0.000 2.422 197 S HA -0.297 4.172 4.470 -0.001 0.000 0.248 197 S C 1.259 175.843 174.600 -0.027 0.000 1.069 197 S CA 1.811 60.009 58.200 -0.004 0.000 1.214 197 S CB -0.357 62.825 63.200 -0.030 0.000 1.122 197 S HN 0.596 nan 8.310 nan 0.000 0.432 198 A N 1.088 123.907 122.820 -0.001 0.000 2.654 198 A HA 0.512 4.832 4.320 -0.001 0.000 0.345 198 A C -0.154 177.417 177.584 -0.021 0.000 1.368 198 A CA -0.455 51.535 52.037 -0.078 0.000 0.895 198 A CB 0.215 19.281 19.000 0.111 0.000 1.143 198 A HN 0.295 nan 8.150 nan 0.000 0.490 199 K N 3.100 123.427 120.400 -0.122 0.000 2.300 199 K HA 0.484 4.803 4.320 -0.001 0.000 0.264 199 K C -1.311 175.204 176.600 -0.142 0.000 1.083 199 K CA -0.345 55.942 56.287 0.000 0.000 0.958 199 K CB 0.154 32.662 32.500 0.012 0.000 1.318 199 K HN 0.459 nan 8.250 nan 0.000 0.448 200 F N 1.554 121.426 119.950 -0.130 0.000 2.382 200 F HA 0.279 4.806 4.527 -0.001 0.000 0.331 200 F C 1.001 176.811 175.800 0.017 0.000 1.121 200 F CA -0.823 57.065 58.000 -0.187 0.000 1.183 200 F CB 0.950 39.578 39.000 -0.621 0.000 1.207 200 F HN 0.458 nan 8.300 nan 0.000 0.555 201 A N 2.280 125.211 122.820 0.185 0.000 2.805 201 A HA 0.410 4.729 4.320 -0.001 0.000 0.301 201 A C 0.290 178.022 177.584 0.247 0.000 1.557 201 A CA -0.029 52.121 52.037 0.189 0.000 1.254 201 A CB -0.700 18.335 19.000 0.058 0.000 1.114 201 A HN 0.623 nan 8.150 nan 0.000 0.553 202 S N 0.707 116.596 115.700 0.315 0.000 2.722 202 S HA 0.379 4.849 4.470 -0.001 0.000 0.292 202 S C 1.038 175.537 174.600 -0.168 0.000 1.135 202 S CA -0.043 58.160 58.200 0.005 0.000 1.003 202 S CB 0.893 64.022 63.200 -0.118 0.000 1.067 202 S HN 1.233 nan 8.310 nan 0.000 0.546 203 C N 0.632 119.707 119.300 -0.376 0.000 2.906 203 C HA 0.539 4.999 4.460 -0.001 0.000 0.274 203 C C 0.879 175.625 174.990 -0.408 0.000 1.257 203 C CA -0.589 58.221 59.018 -0.348 0.000 1.695 203 C CB -2.092 25.413 27.740 -0.393 0.000 1.958 203 C HN 0.667 nan 8.230 nan 0.000 0.619 204 F N 0.535 120.336 119.950 -0.248 0.000 2.757 204 F HA 0.294 4.821 4.527 -0.001 0.000 0.292 204 F C 0.990 176.705 175.800 -0.142 0.000 1.204 204 F CA -0.378 57.528 58.000 -0.157 0.000 1.417 204 F CB -0.727 38.199 39.000 -0.124 0.000 1.001 204 F HN 0.248 nan 8.300 nan 0.000 0.508 205 Y N -1.397 119.040 120.300 0.228 0.000 2.481 205 Y HA 0.337 4.887 4.550 -0.001 0.000 0.247 205 Y C 2.100 178.112 175.900 0.187 0.000 1.151 205 Y CA -0.617 57.615 58.100 0.219 0.000 1.238 205 Y CB -0.568 37.994 38.460 0.170 0.000 1.179 205 Y HN 0.126 nan 8.280 nan 0.000 0.524 206 G N 2.135 111.082 108.800 0.246 0.000 2.628 206 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 206 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 206 G C -0.455 174.515 174.900 0.115 0.000 1.240 206 G CA 1.063 46.251 45.100 0.147 0.000 0.792 206 G HN 0.239 nan 8.290 nan 0.000 0.593 207 P HA -0.134 nan 4.420 nan 0.000 0.217 207 P C 1.550 178.847 177.300 -0.005 0.000 1.148 207 P CA 0.832 63.958 63.100 0.043 0.000 0.828 207 P CB -0.113 31.626 31.700 0.065 0.000 0.783 208 F N 0.487 120.406 119.950 -0.051 0.000 2.186 208 F HA -0.088 4.438 4.527 -0.000 0.000 0.299 208 F C 1.926 177.611 175.800 -0.191 0.000 1.090 208 F CA 1.221 59.143 58.000 -0.129 0.000 1.307 208 F CB -0.265 38.749 39.000 0.023 0.000 1.019 208 F HN -0.283 nan 8.300 nan 0.000 0.489 209 R N 0.239 120.635 120.500 -0.173 0.000 2.285 209 R HA -0.125 4.214 4.340 -0.001 0.000 0.213 209 R C 1.375 177.502 176.300 -0.288 0.000 1.068 209 R CA 1.339 57.278 56.100 -0.268 0.000 1.004 209 R CB -0.991 29.264 30.300 -0.074 0.000 0.873 209 R HN 0.419 nan 8.270 nan 0.000 0.467 210 D N -0.381 119.860 120.400 -0.264 0.000 2.338 210 D HA 0.070 4.710 4.640 -0.001 0.000 0.208 210 D C 1.354 177.448 176.300 -0.343 0.000 0.997 210 D CA 0.603 54.459 54.000 -0.241 0.000 0.880 210 D CB 0.303 41.007 40.800 -0.160 0.000 0.980 210 D HN 0.113 nan 8.370 nan 0.000 0.509 211 A N -0.365 122.148 122.820 -0.511 0.000 2.178 211 A HA 0.523 4.843 4.320 -0.001 0.000 0.211 211 A C 1.792 178.870 177.584 -0.844 0.000 1.157 211 A CA 0.934 52.537 52.037 -0.724 0.000 0.780 211 A CB 0.016 18.391 19.000 -1.041 0.000 0.828 211 A HN 0.244 nan 8.150 nan 0.000 0.476 212 A N -1.992 120.367 122.820 -0.768 0.000 2.508 212 A HA 0.456 4.776 4.320 -0.001 0.000 0.250 212 A C 0.492 177.844 177.584 -0.386 0.000 1.208 212 A CA 0.150 51.810 52.037 -0.627 0.000 0.960 212 A CB 0.151 18.597 19.000 -0.923 0.000 1.099 212 A HN 0.266 nan 8.150 nan 0.000 0.542 225 Q N 2.231 121.837 119.800 -0.322 0.000 2.709 225 Q HA 0.449 4.788 4.340 -0.001 0.000 0.232 225 Q C -1.441 174.435 176.000 -0.206 0.000 0.856 225 Q CA -0.792 54.809 55.803 -0.336 0.000 0.788 225 Q CB 1.083 29.533 28.738 -0.480 0.000 1.386 225 Q HN 0.392 nan 8.270 nan 0.000 0.453 226 L N 5.552 126.634 121.223 -0.234 0.000 2.769 226 L HA -0.051 4.289 4.340 -0.001 0.000 0.293 226 L C -1.900 174.884 176.870 -0.143 0.000 1.224 226 L CA 0.570 55.252 54.840 -0.264 0.000 0.906 226 L CB -0.435 41.292 42.059 -0.554 0.000 1.193 226 L HN 0.462 nan 8.230 nan 0.000 0.488 227 P HA 0.109 nan 4.420 nan 0.000 0.272 227 P C -2.193 175.288 177.300 0.302 0.000 1.230 227 P CA -1.506 61.660 63.100 0.110 0.000 0.788 227 P CB 0.338 32.088 31.700 0.082 0.000 0.949 228 P HA -0.157 nan 4.420 nan 0.000 0.216 228 P C 1.318 178.881 177.300 0.438 0.000 1.157 228 P CA 2.205 65.597 63.100 0.487 0.000 0.880 228 P CB -0.451 31.465 31.700 0.359 0.000 0.791 229 G N -1.277 107.694 108.800 0.284 0.000 3.440 229 G HA2 0.259 4.219 3.960 -0.001 0.000 0.263 229 G HA3 0.259 4.219 3.960 -0.001 0.000 0.263 229 G C 0.613 175.643 174.900 0.216 0.000 1.236 229 G CA 0.203 45.437 45.100 0.222 0.000 0.927 229 G HN 0.321 nan 8.290 nan 0.000 0.530 230 A N 0.549 123.539 122.820 0.283 0.000 3.019 230 A HA 0.338 4.657 4.320 -0.001 0.000 0.262 230 A C 1.815 179.521 177.584 0.202 0.000 1.509 230 A CA -0.311 51.827 52.037 0.167 0.000 1.159 230 A CB -0.440 18.580 19.000 0.033 0.000 1.042 230 A HN 0.416 nan 8.150 nan 0.000 0.641 231 R N 0.177 120.813 120.500 0.227 0.000 2.119 231 R HA -0.195 4.145 4.340 -0.001 0.000 0.246 231 R C 1.987 178.366 176.300 0.132 0.000 1.146 231 R CA 2.120 58.344 56.100 0.206 0.000 0.962 231 R CB -0.466 29.924 30.300 0.151 0.000 0.863 231 R HN 0.557 nan 8.270 nan 0.000 0.442 232 G N 1.115 109.969 108.800 0.090 0.000 2.524 232 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.215 232 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.215 232 G C 1.482 176.401 174.900 0.031 0.000 1.239 232 G CA 0.824 45.958 45.100 0.057 0.000 0.798 232 G HN 0.265 nan 8.290 nan 0.000 0.557 233 L N 1.033 122.257 121.223 0.002 0.000 2.129 233 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 233 L C 3.428 180.248 176.870 -0.083 0.000 1.087 233 L CA 0.990 55.803 54.840 -0.045 0.000 0.757 233 L CB -0.532 41.481 42.059 -0.077 0.000 0.896 233 L HN 0.348 nan 8.230 nan 0.000 0.434 234 A N 0.617 123.387 122.820 -0.084 0.000 1.859 234 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 234 A C 2.215 179.789 177.584 -0.015 0.000 1.198 234 A CA 1.866 53.844 52.037 -0.098 0.000 0.629 234 A CB -0.822 18.260 19.000 0.137 0.000 0.830 234 A HN 0.390 nan 8.150 nan 0.000 0.446 235 L N -1.364 119.885 121.223 0.043 0.000 2.093 235 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 235 L C 2.871 179.759 176.870 0.031 0.000 1.085 235 L CA 0.937 55.813 54.840 0.060 0.000 0.755 235 L CB -0.634 41.483 42.059 0.097 0.000 0.904 235 L HN 0.294 nan 8.230 nan 0.000 0.435 236 R N 0.608 121.118 120.500 0.016 0.000 2.094 236 R HA -0.175 4.164 4.340 -0.001 0.000 0.239 236 R C 2.367 178.656 176.300 -0.018 0.000 1.137 236 R CA 1.746 57.849 56.100 0.006 0.000 0.943 236 R CB -1.024 29.273 30.300 -0.004 0.000 0.850 236 R HN 0.388 nan 8.270 nan 0.000 0.433 237 A N 0.783 123.575 122.820 -0.046 0.000 1.865 237 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 237 A C 2.574 180.118 177.584 -0.067 0.000 1.191 237 A CA 1.908 53.908 52.037 -0.060 0.000 0.623 237 A CB -0.817 18.127 19.000 -0.093 0.000 0.826 237 A HN 0.117 nan 8.150 nan 0.000 0.444 238 V N -0.042 119.821 119.914 -0.084 0.000 2.282 238 V HA -0.290 3.829 4.120 -0.001 0.000 0.249 238 V C 2.943 178.908 176.094 -0.215 0.000 1.057 238 V CA 2.103 64.314 62.300 -0.149 0.000 1.032 238 V CB -1.261 30.463 31.823 -0.165 0.000 0.645 238 V HN 0.624 nan 8.190 nan 0.000 0.447 239 A N -0.730 122.011 122.820 -0.132 0.000 2.216 239 A HA -0.146 4.174 4.320 -0.001 0.000 0.214 239 A C 2.342 179.929 177.584 0.005 0.000 1.160 239 A CA 1.389 53.418 52.037 -0.013 0.000 0.725 239 A CB -0.430 18.657 19.000 0.145 0.000 0.784 239 A HN 0.423 nan 8.150 nan 0.000 0.472 240 R N -0.438 120.045 120.500 -0.028 0.000 2.167 240 R HA -0.012 4.328 4.340 -0.001 0.000 0.201 240 R C 0.656 176.943 176.300 -0.022 0.000 1.024 240 R CA 1.005 57.097 56.100 -0.013 0.000 1.053 240 R CB -0.200 30.092 30.300 -0.014 0.000 0.987 240 R HN 0.410 nan 8.270 nan 0.000 0.493 241 D N 1.363 121.737 120.400 -0.043 0.000 2.144 241 D HA -0.157 4.483 4.640 -0.001 0.000 0.200 241 D C 1.851 178.130 176.300 -0.034 0.000 0.978 241 D CA 1.040 55.018 54.000 -0.036 0.000 0.833 241 D CB -0.081 40.693 40.800 -0.043 0.000 0.961 241 D HN 0.286 nan 8.370 nan 0.000 0.470 242 I N 0.886 121.423 120.570 -0.055 0.000 2.361 242 I HA -0.285 3.884 4.170 -0.001 0.000 0.251 242 I C 1.832 177.952 176.117 0.005 0.000 1.133 242 I CA 1.233 62.515 61.300 -0.030 0.000 1.413 242 I CB 0.048 38.023 38.000 -0.041 0.000 1.073 242 I HN -0.061 nan 8.210 nan 0.000 0.424 243 Q N 0.246 120.051 119.800 0.009 0.000 2.369 243 Q HA -0.137 4.203 4.340 -0.001 0.000 0.206 243 Q C 1.466 177.472 176.000 0.010 0.000 0.963 243 Q CA 1.019 56.833 55.803 0.018 0.000 0.894 243 Q CB 0.081 28.831 28.738 0.021 0.000 0.965 243 Q HN 0.631 nan 8.270 nan 0.000 0.475 244 E N -0.629 119.573 120.200 0.003 0.000 2.474 244 E HA 0.077 4.427 4.350 -0.001 0.000 0.194 244 E C 0.603 177.205 176.600 0.003 0.000 1.041 244 E CA 0.381 56.783 56.400 0.003 0.000 0.874 244 E CB 0.715 30.414 29.700 -0.002 0.000 0.914 244 E HN 0.421 nan 8.360 nan 0.000 0.498 245 G N 1.383 110.184 108.800 0.003 0.000 2.145 245 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.145 245 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.145 245 G C 0.190 175.089 174.900 -0.000 0.000 1.017 245 G CA -0.245 44.857 45.100 0.004 0.000 0.682 245 G HN 0.346 nan 8.290 nan 0.000 0.504 246 A N 0.797 123.613 122.820 -0.006 0.000 2.515 246 A HA 0.495 4.814 4.320 -0.001 0.000 0.263 246 A C 0.693 178.271 177.584 -0.010 0.000 1.096 246 A CA 0.412 52.441 52.037 -0.012 0.000 0.769 246 A CB 0.232 19.217 19.000 -0.025 0.000 1.040 246 A HN 0.356 nan 8.150 nan 0.000 0.505 252 K N 5.144 125.683 120.400 0.231 0.000 2.565 252 K HA 0.631 4.951 4.320 -0.001 0.000 0.251 252 K C -3.035 173.764 176.600 0.332 0.000 0.956 252 K CA -1.589 54.852 56.287 0.257 0.000 0.809 252 K CB 3.360 35.972 32.500 0.186 0.000 1.267 252 K HN 0.371 nan 8.250 nan 0.000 0.438 253 P HA 0.094 nan 4.420 nan 0.000 0.285 253 P C -0.110 177.403 177.300 0.356 0.000 1.282 253 P CA -0.079 63.240 63.100 0.365 0.000 0.778 253 P CB 0.664 32.598 31.700 0.390 0.000 1.222 254 G N -0.844 108.147 108.800 0.318 0.000 2.571 254 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.225 254 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.225 254 G C 1.102 176.259 174.900 0.429 0.000 1.731 254 G CA 0.181 45.507 45.100 0.377 0.000 0.858 254 G HN 0.427 nan 8.290 nan 0.000 0.611 255 L N 2.030 123.532 121.223 0.464 0.000 2.010 255 L HA -0.043 4.297 4.340 -0.001 0.000 0.219 255 L C -0.078 176.748 176.870 -0.074 0.000 1.077 255 L CA 2.287 57.160 54.840 0.055 0.000 0.773 255 L CB -0.982 41.034 42.059 -0.072 0.000 0.892 255 L HN 0.161 nan 8.230 nan 0.000 0.436 256 P HA -0.159 nan 4.420 nan 0.000 0.221 256 P C -0.067 176.859 177.300 -0.622 0.000 1.145 256 P CA 1.517 64.395 63.100 -0.369 0.000 0.795 256 P CB -0.066 31.419 31.700 -0.359 0.000 0.775 257 Y N -2.800 117.455 120.300 -0.075 0.000 2.698 257 Y HA 0.237 4.787 4.550 -0.001 0.000 0.261 257 Y C 1.365 177.230 175.900 -0.059 0.000 1.104 257 Y CA -0.603 57.398 58.100 -0.163 0.000 1.145 257 Y CB -0.408 37.829 38.460 -0.371 0.000 1.191 257 Y HN -0.206 nan 8.280 nan 0.000 0.564 258 L N 0.892 122.147 121.223 0.053 0.000 2.079 258 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 258 L C 1.464 178.365 176.870 0.051 0.000 1.081 258 L CA 1.453 56.332 54.840 0.065 0.000 0.752 258 L CB -0.552 41.479 42.059 -0.047 0.000 0.896 258 L HN 0.379 nan 8.230 nan 0.000 0.433 262 R N 1.868 122.418 120.500 0.084 0.000 2.057 262 R HA 0.007 4.346 4.340 -0.001 0.000 0.229 262 R C 1.830 178.173 176.300 0.071 0.000 1.136 262 R CA 2.491 58.630 56.100 0.065 0.000 0.952 262 R CB -0.393 29.934 30.300 0.045 0.000 0.848 262 R HN 0.640 nan 8.270 nan 0.000 0.430 263 E N 0.117 120.366 120.200 0.081 0.000 2.023 263 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 263 E C 1.864 178.532 176.600 0.113 0.000 1.003 263 E CA 2.019 58.473 56.400 0.089 0.000 0.809 263 E CB -0.320 29.438 29.700 0.097 0.000 0.755 263 E HN 0.330 nan 8.360 nan 0.000 0.449 264 V N 0.316 120.307 119.914 0.127 0.000 2.660 264 V HA -0.274 3.845 4.120 -0.001 0.000 0.257 264 V C 2.142 178.329 176.094 0.154 0.000 1.088 264 V CA 2.102 64.491 62.300 0.148 0.000 1.106 264 V CB -0.544 31.339 31.823 0.101 0.000 0.686 264 V HN 0.056 nan 8.190 nan 0.000 0.481 265 K N 1.383 121.849 120.400 0.110 0.000 2.044 265 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 265 K C 1.637 178.284 176.600 0.078 0.000 1.049 265 K CA 1.881 58.222 56.287 0.089 0.000 0.945 265 K CB -0.529 32.011 32.500 0.067 0.000 0.724 265 K HN 0.514 nan 8.250 nan 0.000 0.440 266 D N 0.359 120.798 120.400 0.065 0.000 2.144 266 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 266 D C 1.568 177.878 176.300 0.016 0.000 0.978 266 D CA 0.969 54.991 54.000 0.036 0.000 0.833 266 D CB 0.120 40.939 40.800 0.031 0.000 0.961 266 D HN 0.086 nan 8.370 nan 0.000 0.470 267 K N 0.068 120.497 120.400 0.050 0.000 2.025 267 K HA -0.040 4.279 4.320 -0.001 0.000 0.207 267 K C 0.173 176.603 176.600 -0.283 0.000 1.049 267 K CA 1.074 57.336 56.287 -0.042 0.000 0.933 267 K CB -0.283 32.318 32.500 0.168 0.000 0.714 267 K HN 0.363 nan 8.250 nan 0.000 0.438 268 H N -0.247 118.836 119.070 0.022 0.000 2.448 268 H HA 0.161 4.717 4.556 -0.001 0.000 0.237 268 H C -2.039 173.298 175.328 0.016 0.000 1.391 268 H CA -1.568 54.490 56.048 0.017 0.000 1.477 268 H CB 1.068 30.841 29.762 0.017 0.000 1.520 268 H HN 0.012 nan 8.280 nan 0.000 0.502 269 P HA -0.067 nan 4.420 nan 0.000 0.236 269 P C 0.432 177.761 177.300 0.048 0.000 1.177 269 P CA 0.717 63.850 63.100 0.054 0.000 0.773 269 P CB 0.639 32.355 31.700 0.027 0.000 0.878 270 E N -0.359 119.873 120.200 0.054 0.000 2.502 270 E HA 0.117 4.467 4.350 -0.001 0.000 0.194 270 E C 0.520 177.148 176.600 0.047 0.000 1.062 270 E CA 0.135 56.561 56.400 0.043 0.000 0.867 270 E CB -0.038 29.685 29.700 0.038 0.000 0.888 270 E HN 0.350 nan 8.360 nan 0.000 0.510 271 L N 1.011 122.269 121.223 0.059 0.000 2.362 271 L HA 0.412 4.752 4.340 -0.001 0.000 0.271 271 L C -2.510 174.377 176.870 0.028 0.000 1.002 271 L CA -2.688 52.177 54.840 0.041 0.000 0.818 271 L CB 1.861 43.946 42.059 0.043 0.000 1.298 271 L HN -0.302 nan 8.230 nan 0.000 0.420 272 P HA 0.072 nan 4.420 nan 0.000 0.271 272 P C -1.062 176.236 177.300 -0.004 0.000 1.233 272 P CA -0.110 62.991 63.100 0.002 0.000 0.764 272 P CB 0.420 32.115 31.700 -0.008 0.000 0.825 273 L N 3.768 124.992 121.223 0.003 0.000 2.295 273 L HA 0.717 5.057 4.340 -0.001 0.000 0.285 273 L C -0.482 176.377 176.870 -0.019 0.000 1.035 273 L CA -0.516 54.324 54.840 0.000 0.000 0.806 273 L CB 0.942 43.017 42.059 0.026 0.000 1.214 273 L HN 0.341 nan 8.230 nan 0.000 0.426 274 A N 5.101 127.896 122.820 -0.042 0.000 2.355 274 A HA 0.651 4.971 4.320 -0.001 0.000 0.317 274 A C -1.255 176.279 177.584 -0.083 0.000 1.094 274 A CA -0.496 51.493 52.037 -0.078 0.000 0.764 274 A CB 1.861 20.796 19.000 -0.108 0.000 1.230 274 A HN 0.557 nan 8.150 nan 0.000 0.448 275 V N 2.759 122.591 119.914 -0.137 0.000 2.581 275 V HA 0.626 4.746 4.120 -0.001 0.000 0.303 275 V C -1.667 174.283 176.094 -0.240 0.000 1.041 275 V CA -0.597 61.608 62.300 -0.159 0.000 0.907 275 V CB 1.646 33.335 31.823 -0.225 0.000 0.994 275 V HN 0.833 nan 8.190 nan 0.000 0.442 276 Y N 5.069 125.229 120.300 -0.234 0.000 2.342 276 Y HA 0.424 4.973 4.550 -0.001 0.000 0.338 276 Y C 0.331 176.129 175.900 -0.169 0.000 0.965 276 Y CA -0.458 57.514 58.100 -0.213 0.000 1.159 276 Y CB 1.443 39.827 38.460 -0.127 0.000 1.157 276 Y HN 0.729 nan 8.280 nan 0.000 0.486 277 Q N 7.216 126.977 119.800 -0.066 0.000 2.534 277 Q HA 0.367 4.706 4.340 -0.001 0.000 0.223 277 Q C -0.178 176.013 176.000 0.319 0.000 1.239 277 Q CA -0.587 55.279 55.803 0.105 0.000 0.936 277 Q CB 0.060 28.833 28.738 0.059 0.000 1.457 277 Q HN 0.718 nan 8.270 nan 0.000 0.547 278 V N 1.135 121.312 119.914 0.438 0.000 3.549 278 V HA -0.104 4.016 4.120 -0.001 0.000 0.300 278 V C 1.143 177.557 176.094 0.534 0.000 1.154 278 V CA 0.678 63.246 62.300 0.447 0.000 1.268 278 V CB 0.531 32.531 31.823 0.295 0.000 1.054 278 V HN 0.781 nan 8.190 nan 0.000 0.501 279 S N 2.674 118.735 115.700 0.602 0.000 2.383 279 S HA -0.072 4.397 4.470 -0.001 0.000 0.229 279 S C 1.984 176.850 174.600 0.443 0.000 1.030 279 S CA 1.534 60.053 58.200 0.532 0.000 1.002 279 S CB -0.908 62.503 63.200 0.353 0.000 0.829 279 S HN 1.263 nan 8.310 nan 0.000 0.467 280 G N 1.601 110.644 108.800 0.405 0.000 2.440 280 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 280 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 280 G C 1.241 176.288 174.900 0.246 0.000 1.154 280 G CA 0.838 46.189 45.100 0.417 0.000 0.767 280 G HN 0.560 nan 8.290 nan 0.000 0.552 281 E N -0.533 119.756 120.200 0.147 0.000 2.110 281 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 281 E C 2.076 178.901 176.600 0.375 0.000 0.988 281 E CA 0.719 57.202 56.400 0.138 0.000 0.804 281 E CB -0.213 29.594 29.700 0.179 0.000 0.745 281 E HN 0.478 nan 8.360 nan 0.000 0.458 282 F N 1.821 121.975 119.950 0.339 0.000 2.113 282 F HA -0.019 4.508 4.527 -0.000 0.000 0.297 282 F C 1.329 177.353 175.800 0.375 0.000 1.103 282 F CA 0.736 58.967 58.000 0.384 0.000 1.248 282 F CB -0.397 38.721 39.000 0.197 0.000 0.999 282 F HN -0.136 nan 8.300 nan 0.000 0.475 286 W N 2.382 123.734 121.300 0.088 0.000 2.381 286 W HA -0.118 4.541 4.660 -0.001 0.000 0.321 286 W C 2.472 178.969 176.519 -0.036 0.000 1.196 286 W CA 2.172 59.507 57.345 -0.017 0.000 1.304 286 W CB -0.443 28.943 29.460 -0.124 0.000 1.166 286 W HN 0.241 nan 8.180 nan 0.000 0.473 287 H N -0.550 118.821 119.070 0.501 0.000 2.387 287 H HA -0.103 4.453 4.556 -0.001 0.000 0.299 287 H C 2.403 177.773 175.328 0.069 0.000 1.099 287 H CA 1.707 57.935 56.048 0.300 0.000 1.315 287 H CB -1.242 28.673 29.762 0.254 0.000 1.380 287 H HN 0.247 nan 8.280 nan 0.000 0.513 288 G N 0.537 109.415 108.800 0.130 0.000 2.433 288 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 288 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 288 G C 2.001 176.489 174.900 -0.686 0.000 1.186 288 G CA 1.321 46.299 45.100 -0.204 0.000 0.779 288 G HN 0.519 nan 8.290 nan 0.000 0.543 289 A N -0.062 122.340 122.820 -0.697 0.000 1.969 289 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 289 A C 2.281 179.654 177.584 -0.352 0.000 1.169 289 A CA 2.110 53.757 52.037 -0.650 0.000 0.635 289 A CB -0.373 18.491 19.000 -0.228 0.000 0.810 289 A HN 0.404 nan 8.150 nan 0.000 0.445 290 Q N 0.163 119.825 119.800 -0.229 0.000 2.181 290 Q HA -0.020 4.319 4.340 -0.001 0.000 0.205 290 Q C 1.589 177.544 176.000 -0.074 0.000 0.980 290 Q CA 1.748 57.484 55.803 -0.111 0.000 0.862 290 Q CB -0.527 28.267 28.738 0.093 0.000 0.905 290 Q HN 0.553 nan 8.270 nan 0.000 0.429 291 A N -1.081 121.674 122.820 -0.108 0.000 2.302 291 A HA 0.468 4.788 4.320 -0.001 0.000 0.219 291 A C 1.298 178.799 177.584 -0.138 0.000 1.243 291 A CA 0.491 52.474 52.037 -0.091 0.000 0.856 291 A CB -0.822 18.135 19.000 -0.072 0.000 0.893 291 A HN 0.578 nan 8.150 nan 0.000 0.491 292 G N -1.658 107.031 108.800 -0.184 0.000 2.179 292 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.257 292 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.257 292 G C 1.059 175.836 174.900 -0.205 0.000 1.010 292 G CA 0.773 45.772 45.100 -0.169 0.000 0.736 292 G HN 1.397 nan 8.290 nan 0.000 0.513 293 A N -0.935 121.668 122.820 -0.362 0.000 2.014 293 A HA 0.558 4.878 4.320 -0.001 0.000 0.218 293 A C 0.799 178.239 177.584 -0.241 0.000 1.163 293 A CA 1.882 53.706 52.037 -0.355 0.000 0.652 293 A CB -0.217 18.473 19.000 -0.517 0.000 0.808 293 A HN 1.820 nan 8.150 nan 0.000 0.449 294 F N -4.045 115.861 119.950 -0.074 0.000 2.842 294 F HA 0.506 5.033 4.527 -0.001 0.000 0.319 294 F C -1.454 174.264 175.800 -0.137 0.000 1.159 294 F CA -2.386 55.553 58.000 -0.102 0.000 0.902 294 F CB 0.056 38.991 39.000 -0.108 0.000 1.311 294 F HN -0.169 nan 8.300 nan 0.000 0.453 295 D N 1.835 122.344 120.400 0.181 0.000 2.343 295 D HA 0.178 4.818 4.640 -0.001 0.000 0.255 295 D C 0.922 177.223 176.300 0.001 0.000 1.187 295 D CA -0.042 53.965 54.000 0.011 0.000 0.875 295 D CB 1.295 42.042 40.800 -0.088 0.000 1.136 295 D HN 0.724 nan 8.370 nan 0.000 0.469 296 L N 5.763 126.946 121.223 -0.066 0.000 1.997 296 L HA -0.191 4.149 4.340 -0.001 0.000 0.216 296 L C 2.343 178.947 176.870 -0.443 0.000 1.074 296 L CA 2.006 56.741 54.840 -0.174 0.000 0.763 296 L CB -0.565 41.351 42.059 -0.239 0.000 0.890 296 L HN 0.576 nan 8.230 nan 0.000 0.434 297 R N -1.051 119.097 120.500 -0.587 0.000 2.103 297 R HA -0.244 4.095 4.340 -0.001 0.000 0.234 297 R C 2.134 177.958 176.300 -0.792 0.000 1.132 297 R CA 2.800 58.231 56.100 -1.116 0.000 0.925 297 R CB -1.105 28.567 30.300 -1.046 0.000 0.842 297 R HN 0.597 nan 8.270 nan 0.000 0.430 298 T N -0.277 113.971 114.554 -0.509 0.000 2.737 298 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 298 T C 1.869 176.326 174.700 -0.405 0.000 1.040 298 T CA 2.223 64.091 62.100 -0.386 0.000 1.142 298 T CB -0.518 68.188 68.868 -0.269 0.000 0.861 298 T HN 0.507 nan 8.240 nan 0.000 0.456 299 A N 0.470 123.020 122.820 -0.449 0.000 1.858 299 A HA 0.129 4.448 4.320 -0.001 0.000 0.216 299 A C 2.735 180.034 177.584 -0.475 0.000 1.190 299 A CA 1.912 53.611 52.037 -0.563 0.000 0.617 299 A CB -0.782 17.774 19.000 -0.740 0.000 0.827 299 A HN 0.406 nan 8.150 nan 0.000 0.443 300 V N 0.233 119.839 119.914 -0.512 0.000 2.343 300 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 300 V C 2.513 178.438 176.094 -0.282 0.000 1.051 300 V CA 1.844 63.874 62.300 -0.449 0.000 1.036 300 V CB -0.819 30.626 31.823 -0.631 0.000 0.654 300 V HN 0.547 nan 8.190 nan 0.000 0.451 301 L N -0.195 120.819 121.223 -0.348 0.000 2.201 301 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 301 L C 2.525 179.278 176.870 -0.196 0.000 1.105 301 L CA 1.615 56.316 54.840 -0.231 0.000 0.775 301 L CB -0.438 41.454 42.059 -0.279 0.000 0.913 301 L HN 0.438 nan 8.230 nan 0.000 0.440 302 E N -0.067 119.981 120.200 -0.253 0.000 2.158 302 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 302 E C 1.089 177.537 176.600 -0.253 0.000 0.982 302 E CA 0.791 57.044 56.400 -0.244 0.000 0.823 302 E CB 0.252 29.780 29.700 -0.286 0.000 0.766 302 E HN 0.483 nan 8.360 nan 0.000 0.468 306 A N 1.284 123.973 122.820 -0.219 0.000 1.855 306 A HA 0.145 4.465 4.320 -0.001 0.000 0.215 306 A C 1.706 179.171 177.584 -0.198 0.000 1.191 306 A CA 1.660 53.526 52.037 -0.286 0.000 0.613 306 A CB -0.971 17.736 19.000 -0.487 0.000 0.829 306 A HN 0.356 nan 8.150 nan 0.000 0.442 307 F N 0.138 120.070 119.950 -0.029 0.000 2.095 307 F HA -0.149 4.377 4.527 -0.000 0.000 0.298 307 F C 2.629 178.422 175.800 -0.012 0.000 1.104 307 F CA 1.430 59.423 58.000 -0.013 0.000 1.232 307 F CB -0.557 38.440 39.000 -0.005 0.000 0.987 307 F HN 0.085 nan 8.300 nan 0.000 0.475 308 R N 0.241 120.840 120.500 0.166 0.000 2.082 308 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 308 R C 2.346 178.674 176.300 0.046 0.000 1.136 308 R CA 1.593 57.744 56.100 0.086 0.000 0.935 308 R CB -0.937 29.395 30.300 0.052 0.000 0.842 308 R HN 0.257 nan 8.270 nan 0.000 0.430 309 R N 0.692 121.198 120.500 0.011 0.000 2.200 309 R HA -0.068 4.271 4.340 -0.001 0.000 0.234 309 R C 1.772 178.074 176.300 0.004 0.000 1.127 309 R CA 1.360 57.455 56.100 -0.009 0.000 0.989 309 R CB -0.114 30.160 30.300 -0.044 0.000 0.869 309 R HN 0.213 nan 8.270 nan 0.000 0.459 310 A N -0.439 122.396 122.820 0.025 0.000 2.167 310 A HA 0.176 4.496 4.320 -0.001 0.000 0.214 310 A C 1.486 179.106 177.584 0.060 0.000 1.151 310 A CA 0.896 52.959 52.037 0.043 0.000 0.735 310 A CB -0.102 18.944 19.000 0.078 0.000 0.802 310 A HN 0.580 nan 8.150 nan 0.000 0.467 311 G N -2.393 106.443 108.800 0.059 0.000 2.179 311 G HA2 0.148 4.107 3.960 -0.001 0.000 0.220 311 G HA3 0.148 4.107 3.960 -0.001 0.000 0.220 311 G C 0.345 175.281 174.900 0.059 0.000 0.990 311 G CA 0.068 45.199 45.100 0.053 0.000 0.646 311 G HN 1.525 nan 8.290 nan 0.000 0.517 312 A N 0.598 123.466 122.820 0.081 0.000 2.444 312 A HA 0.537 4.856 4.320 -0.001 0.000 0.273 312 A C 1.142 178.749 177.584 0.037 0.000 1.136 312 A CA 0.774 52.850 52.037 0.065 0.000 0.799 312 A CB 0.225 19.283 19.000 0.097 0.000 1.081 312 A HN 0.240 nan 8.150 nan 0.000 0.509 313 D N 1.767 122.175 120.400 0.014 0.000 2.249 313 D HA 0.096 4.736 4.640 -0.001 0.000 0.205 313 D C 0.331 176.622 176.300 -0.015 0.000 0.962 313 D CA 1.259 55.262 54.000 0.004 0.000 0.860 313 D CB 0.272 41.073 40.800 0.001 0.000 0.955 313 D HN 0.608 nan 8.370 nan 0.000 0.505 314 I N 1.373 121.920 120.570 -0.037 0.000 2.608 314 I HA 0.251 4.420 4.170 -0.001 0.000 0.295 314 I C -0.767 175.280 176.117 -0.116 0.000 1.049 314 I CA -0.830 60.428 61.300 -0.069 0.000 1.063 314 I CB 2.844 40.796 38.000 -0.081 0.000 1.248 314 I HN -0.305 nan 8.210 nan 0.000 0.424 315 I N 6.297 126.784 120.570 -0.138 0.000 2.418 315 I HA 0.423 4.593 4.170 -0.001 0.000 0.287 315 I C -0.303 175.655 176.117 -0.264 0.000 1.008 315 I CA -0.472 60.691 61.300 -0.227 0.000 1.104 315 I CB 1.749 39.658 38.000 -0.152 0.000 1.264 315 I HN 0.443 nan 8.210 nan 0.000 0.438 316 I N 5.032 125.360 120.570 -0.403 0.000 2.388 316 I HA 0.279 4.449 4.170 -0.001 0.000 0.281 316 I C 0.260 175.975 176.117 -0.669 0.000 1.046 316 I CA -0.009 60.955 61.300 -0.560 0.000 1.187 316 I CB 1.393 38.904 38.000 -0.814 0.000 1.351 316 I HN 0.555 nan 8.210 nan 0.000 0.472 317 T N 3.296 117.607 114.554 -0.405 0.000 2.906 317 T HA 0.408 4.758 4.350 -0.001 0.000 0.295 317 T C 0.302 174.919 174.700 -0.137 0.000 1.075 317 T CA -0.252 61.684 62.100 -0.272 0.000 1.005 317 T CB 1.088 70.009 68.868 0.089 0.000 1.136 317 T HN 0.333 nan 8.240 nan 0.000 0.498 318 Y N 1.386 121.796 120.300 0.183 0.000 2.546 318 Y HA 0.299 4.849 4.550 -0.001 0.000 0.287 318 Y C 1.186 177.281 175.900 0.325 0.000 1.158 318 Y CA -0.139 58.103 58.100 0.237 0.000 1.307 318 Y CB -0.239 38.175 38.460 -0.076 0.000 1.036 318 Y HN 0.551 nan 8.280 nan 0.000 0.532 319 F N -0.804 119.478 119.950 0.552 0.000 2.773 319 F HA 0.254 4.781 4.527 -0.000 0.000 0.304 319 F C 2.054 177.937 175.800 0.139 0.000 1.129 319 F CA -0.110 58.115 58.000 0.375 0.000 1.378 319 F CB -0.688 38.532 39.000 0.366 0.000 1.095 319 F HN 0.040 nan 8.300 nan 0.000 0.565 320 A N 1.050 124.007 122.820 0.228 0.000 1.873 320 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 320 A C -0.055 177.436 177.584 -0.154 0.000 1.193 320 A CA 1.734 53.791 52.037 0.034 0.000 0.629 320 A CB -1.835 17.189 19.000 0.040 0.000 0.826 320 A HN 0.218 nan 8.150 nan 0.000 0.447 321 P HA -0.192 nan 4.420 nan 0.000 0.215 321 P C 1.508 178.614 177.300 -0.323 0.000 1.157 321 P CA 1.711 64.584 63.100 -0.377 0.000 0.874 321 P CB -0.142 31.290 31.700 -0.447 0.000 0.790 322 Q N -0.969 118.618 119.800 -0.354 0.000 2.119 322 Q HA -0.083 4.257 4.340 -0.001 0.000 0.201 322 Q C 2.260 177.637 176.000 -1.039 0.000 0.972 322 Q CA 1.052 56.352 55.803 -0.837 0.000 0.847 322 Q CB -0.692 27.433 28.738 -1.022 0.000 0.903 322 Q HN 0.272 nan 8.270 nan 0.000 0.433 323 L N 0.529 121.519 121.223 -0.389 0.000 2.012 323 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 323 L C 2.314 179.167 176.870 -0.027 0.000 1.073 323 L CA 1.098 55.976 54.840 0.064 0.000 0.748 323 L CB -0.551 41.620 42.059 0.187 0.000 0.891 323 L HN 0.270 nan 8.230 nan 0.000 0.431 324 L N -0.194 120.961 121.223 -0.113 0.000 2.189 324 L HA -0.269 4.070 4.340 -0.001 0.000 0.214 324 L C 2.638 179.444 176.870 -0.108 0.000 1.097 324 L CA 1.395 56.176 54.840 -0.098 0.000 0.764 324 L CB -0.515 41.464 42.059 -0.134 0.000 0.900 324 L HN 0.320 nan 8.230 nan 0.000 0.436 325 K N -0.684 119.591 120.400 -0.209 0.000 2.099 325 K HA -0.120 4.200 4.320 -0.001 0.000 0.203 325 K C 2.132 178.699 176.600 -0.056 0.000 1.047 325 K CA 0.591 56.765 56.287 -0.189 0.000 0.963 325 K CB -0.071 32.236 32.500 -0.322 0.000 0.759 325 K HN 0.161 nan 8.250 nan 0.000 0.451 326 W N 1.252 122.542 121.300 -0.018 0.000 2.335 326 W HA -0.148 4.512 4.660 -0.000 0.000 0.311 326 W C 1.705 178.206 176.519 -0.029 0.000 1.213 326 W CA 0.561 57.889 57.345 -0.028 0.000 1.274 326 W CB -0.831 28.606 29.460 -0.038 0.000 1.148 326 W HN 0.120 nan 8.180 nan 0.000 0.498 327 L N 0.539 121.884 121.223 0.203 0.000 2.353 327 L HA -0.117 4.222 4.340 -0.001 0.000 0.220 327 L C 1.086 177.994 176.870 0.063 0.000 1.133 327 L CA 1.302 56.205 54.840 0.106 0.000 0.798 327 L CB -1.374 40.729 42.059 0.074 0.000 0.922 327 L HN -0.038 nan 8.230 nan 0.000 0.445 328 K N 0.000 120.433 120.400 0.055 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 328 K CA 0.000 56.304 56.287 0.028 0.000 0.838 328 K CB 0.000 32.520 32.500 0.033 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543