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 2d1k_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKIAAFNIRT FGETKMSNAT LASYIVRIVR RYDIVLIQEV RDSHLVAVGK DATA SEQUENCE LLDYLNQDDP NTYHYVVSEP LGRNSYKERY LFLFRPNKVS VLDTYQYDDG DATA SEQUENCE CESCGNDSFS REPAVVKFSS HSTKVKEFAI VALHSAPSDA VAEINSLYDV DATA SEQUENCE YLDVQQKWHL NDVMLMGDFN ADcSYVTSSQ WSSIRLRTSS TFQWLIPDSA DATA SEQUENCE DTTATSTNcA YDRIVVAGSL LQSSVVPGSA APFDFQAAYG LSNEMALAIS DATA SEQUENCE DHYPVEVTLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.876 176.870 0.010 0.000 1.165 1 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 1 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 2 K N 5.062 125.495 120.400 0.054 0.000 2.156 2 K HA 0.757 5.077 4.320 0.000 0.000 0.271 2 K C -0.853 175.827 176.600 0.134 0.000 0.995 2 K CA -0.552 55.803 56.287 0.112 0.000 0.890 2 K CB 2.036 34.655 32.500 0.197 0.000 1.073 2 K HN 0.383 nan 8.250 nan 0.000 0.454 3 I N 1.566 122.159 120.570 0.037 0.000 2.608 3 I HA 0.549 4.719 4.170 0.000 0.000 0.295 3 I C -0.701 175.269 176.117 -0.245 0.000 1.049 3 I CA -0.912 60.353 61.300 -0.058 0.000 1.063 3 I CB 2.113 40.087 38.000 -0.044 0.000 1.248 3 I HN 0.679 nan 8.210 nan 0.000 0.424 4 A N 4.055 126.630 122.820 -0.408 0.000 2.572 4 A HA 0.948 5.268 4.320 0.000 0.000 0.295 4 A C -1.432 175.951 177.584 -0.334 0.000 1.072 4 A CA -0.598 51.072 52.037 -0.611 0.000 0.691 4 A CB 1.965 20.000 19.000 -1.609 0.000 1.291 4 A HN 0.819 nan 8.150 nan 0.000 0.404 5 A N 0.854 123.537 122.820 -0.228 0.000 2.356 5 A HA 0.805 5.125 4.320 0.000 0.000 0.310 5 A C -1.615 175.982 177.584 0.022 0.000 1.075 5 A CA -0.375 51.594 52.037 -0.114 0.000 0.746 5 A CB 1.037 19.968 19.000 -0.115 0.000 1.221 5 A HN 1.635 nan 8.150 nan 0.000 0.443 6 F N 3.631 123.497 119.950 -0.139 0.000 2.671 6 F HA 0.348 4.875 4.527 0.000 0.000 0.332 6 F C -0.798 174.930 175.800 -0.119 0.000 1.189 6 F CA -1.611 56.345 58.000 -0.074 0.000 0.988 6 F CB 1.517 40.484 39.000 -0.055 0.000 1.258 6 F HN 0.615 nan 8.300 nan 0.000 0.471 7 N N 7.039 125.852 118.700 0.188 0.000 2.411 7 N HA 0.241 4.981 4.740 0.000 0.000 0.259 7 N C -0.842 174.551 175.510 -0.195 0.000 1.103 7 N CA 0.089 53.041 53.050 -0.162 0.000 0.954 7 N CB 0.488 38.698 38.487 -0.462 0.000 1.085 7 N HN 0.621 nan 8.380 nan 0.000 0.485 8 I N 3.485 123.822 120.570 -0.388 0.000 2.371 8 I HA 0.215 4.385 4.170 0.000 0.000 0.282 8 I C 0.903 176.980 176.117 -0.067 0.000 1.031 8 I CA -0.879 60.194 61.300 -0.377 0.000 1.180 8 I CB 0.869 38.486 38.000 -0.638 0.000 1.336 8 I HN 0.347 nan 8.210 nan 0.000 0.467 9 R N 5.317 125.846 120.500 0.049 0.000 2.500 9 R HA -0.064 4.276 4.340 0.000 0.000 0.281 9 R C 0.772 177.134 176.300 0.103 0.000 0.953 9 R CA 1.040 57.200 56.100 0.099 0.000 1.108 9 R CB 0.327 30.707 30.300 0.132 0.000 0.901 9 R HN 0.874 nan 8.270 nan 0.000 0.410 10 T N 1.889 116.510 114.554 0.112 0.000 3.290 10 T HA -0.296 4.054 4.350 0.000 0.000 0.422 10 T C -0.151 174.606 174.700 0.094 0.000 0.771 10 T CA 0.933 63.096 62.100 0.106 0.000 2.100 10 T CB -1.658 67.263 68.868 0.089 0.000 1.676 10 T HN 0.482 nan 8.240 nan 0.000 0.613 11 F N 1.924 121.850 119.950 -0.041 0.000 2.471 11 F HA 0.585 5.112 4.527 0.000 0.000 0.365 11 F C 0.773 176.550 175.800 -0.038 0.000 1.095 11 F CA 0.718 58.681 58.000 -0.062 0.000 1.174 11 F CB 0.147 39.075 39.000 -0.119 0.000 1.105 11 F HN 0.686 nan 8.300 nan 0.000 0.535 12 G N 4.611 113.025 108.800 -0.643 0.000 2.677 12 G HA2 0.124 4.084 3.960 0.000 0.000 0.283 12 G HA3 0.124 4.084 3.960 0.000 0.000 0.283 12 G C -0.150 174.488 174.900 -0.438 0.000 1.221 12 G CA -0.414 44.369 45.100 -0.527 0.000 0.851 12 G HN 0.479 nan 8.290 nan 0.000 0.504 13 E N -0.451 119.606 120.200 -0.238 0.000 2.072 13 E HA -0.054 4.296 4.350 0.000 0.000 0.191 13 E C 2.532 179.060 176.600 -0.120 0.000 0.985 13 E CA 1.630 57.933 56.400 -0.161 0.000 0.801 13 E CB -0.123 29.518 29.700 -0.097 0.000 0.750 13 E HN 0.365 nan 8.360 nan 0.000 0.452 14 T N 1.117 115.612 114.554 -0.098 0.000 2.720 14 T HA -0.199 4.151 4.350 0.000 0.000 0.268 14 T C 1.858 176.526 174.700 -0.054 0.000 1.037 14 T CA 1.660 63.725 62.100 -0.058 0.000 1.144 14 T CB -0.106 68.739 68.868 -0.038 0.000 0.864 14 T HN -0.003 nan 8.240 nan 0.000 0.444 15 K N 0.479 120.825 120.400 -0.089 0.000 2.025 15 K HA 0.069 4.389 4.320 0.000 0.000 0.207 15 K C 2.171 178.744 176.600 -0.046 0.000 1.049 15 K CA 1.051 57.305 56.287 -0.054 0.000 0.933 15 K CB -0.157 32.306 32.500 -0.062 0.000 0.714 15 K HN 0.093 nan 8.250 nan 0.000 0.438 16 M N 0.522 120.058 119.600 -0.107 0.000 2.296 16 M HA -0.035 4.445 4.480 0.000 0.000 0.265 16 M C 2.032 178.346 176.300 0.023 0.000 1.064 16 M CA 1.262 56.545 55.300 -0.029 0.000 1.109 16 M CB -0.796 31.770 32.600 -0.057 0.000 1.396 16 M HN 0.044 nan 8.290 nan 0.000 0.430 17 S N 0.731 116.427 115.700 -0.006 0.000 2.368 17 S HA -0.058 4.412 4.470 0.000 0.000 0.224 17 S C 1.139 175.754 174.600 0.026 0.000 1.029 17 S CA 0.394 58.601 58.200 0.013 0.000 0.988 17 S CB -0.397 62.798 63.200 -0.007 0.000 0.838 17 S HN 0.508 nan 8.310 nan 0.000 0.462 18 N N 1.531 120.241 118.700 0.015 0.000 2.438 18 N HA 0.147 4.887 4.740 0.000 0.000 0.267 18 N C 0.686 176.203 175.510 0.013 0.000 1.222 18 N CA 0.333 53.394 53.050 0.018 0.000 0.930 18 N CB 1.174 39.675 38.487 0.023 0.000 1.083 18 N HN 0.216 nan 8.380 nan 0.000 0.476 19 A N 3.679 126.504 122.820 0.008 0.000 1.898 19 A HA -0.079 4.241 4.320 0.000 0.000 0.214 19 A C 2.045 179.578 177.584 -0.085 0.000 1.183 19 A CA 1.449 53.475 52.037 -0.019 0.000 0.622 19 A CB -0.661 18.343 19.000 0.005 0.000 0.824 19 A HN 0.717 nan 8.150 nan 0.000 0.444 20 T N 0.975 115.491 114.554 -0.062 0.000 2.624 20 T HA -0.187 4.163 4.350 0.000 0.000 0.268 20 T C 1.771 176.438 174.700 -0.057 0.000 1.041 20 T CA 1.768 63.812 62.100 -0.094 0.000 1.159 20 T CB -0.487 68.395 68.868 0.025 0.000 0.863 20 T HN 0.371 nan 8.240 nan 0.000 0.434 21 L N 0.396 121.648 121.223 0.049 0.000 2.141 21 L HA -0.025 4.315 4.340 0.000 0.000 0.209 21 L C 2.950 179.848 176.870 0.047 0.000 1.094 21 L CA 1.046 55.958 54.840 0.120 0.000 0.763 21 L CB -0.632 41.486 42.059 0.098 0.000 0.908 21 L HN 0.268 nan 8.230 nan 0.000 0.437 22 A N -0.096 122.687 122.820 -0.061 0.000 1.930 22 A HA -0.145 4.175 4.320 0.000 0.000 0.215 22 A C 2.540 179.943 177.584 -0.303 0.000 1.176 22 A CA 1.358 53.294 52.037 -0.168 0.000 0.632 22 A CB -0.457 18.406 19.000 -0.227 0.000 0.819 22 A HN 0.449 nan 8.150 nan 0.000 0.445 23 S N -0.945 114.557 115.700 -0.330 0.000 2.368 23 S HA -0.227 4.243 4.470 0.000 0.000 0.225 23 S C 1.920 176.349 174.600 -0.285 0.000 1.030 23 S CA 1.699 59.672 58.200 -0.377 0.000 0.999 23 S CB -0.789 62.151 63.200 -0.434 0.000 0.844 23 S HN 0.500 nan 8.310 nan 0.000 0.459 24 Y N 1.593 121.808 120.300 -0.141 0.000 2.200 24 Y HA 0.131 4.681 4.550 0.000 0.000 0.290 24 Y C 2.375 178.241 175.900 -0.056 0.000 1.137 24 Y CA 0.417 58.443 58.100 -0.124 0.000 1.163 24 Y CB -0.785 37.645 38.460 -0.050 0.000 0.988 24 Y HN 0.249 nan 8.280 nan 0.000 0.518 25 I N -1.015 119.623 120.570 0.114 0.000 2.118 25 I HA -0.330 3.840 4.170 0.000 0.000 0.241 25 I C 2.202 178.350 176.117 0.051 0.000 1.070 25 I CA 1.366 62.718 61.300 0.087 0.000 1.327 25 I CB -0.618 37.412 38.000 0.050 0.000 1.034 25 I HN -0.006 nan 8.210 nan 0.000 0.405 26 V N 0.629 120.516 119.914 -0.047 0.000 2.332 26 V HA -0.309 3.811 4.120 0.000 0.000 0.248 26 V C 2.580 178.662 176.094 -0.020 0.000 1.055 26 V CA 1.996 64.255 62.300 -0.068 0.000 1.038 26 V CB -0.814 30.908 31.823 -0.167 0.000 0.651 26 V HN 0.387 nan 8.190 nan 0.000 0.450 27 R N 0.426 120.911 120.500 -0.025 0.000 2.096 27 R HA -0.075 4.265 4.340 0.000 0.000 0.235 27 R C 1.950 178.320 176.300 0.117 0.000 1.127 27 R CA 1.765 57.858 56.100 -0.012 0.000 0.968 27 R CB -0.613 29.591 30.300 -0.159 0.000 0.861 27 R HN 0.554 nan 8.270 nan 0.000 0.440 28 I N -0.730 119.970 120.570 0.217 0.000 2.233 28 I HA -0.197 3.973 4.170 0.000 0.000 0.243 28 I C 2.045 178.273 176.117 0.185 0.000 1.093 28 I CA 0.859 62.336 61.300 0.295 0.000 1.380 28 I CB -0.347 37.886 38.000 0.389 0.000 1.067 28 I HN -0.055 nan 8.210 nan 0.000 0.413 29 V N 1.125 121.144 119.914 0.174 0.000 2.287 29 V HA -0.297 3.823 4.120 0.000 0.000 0.248 29 V C 2.458 178.589 176.094 0.062 0.000 1.053 29 V CA 1.877 64.254 62.300 0.129 0.000 1.027 29 V CB -0.808 30.990 31.823 -0.042 0.000 0.646 29 V HN 0.376 nan 8.190 nan 0.000 0.447 30 R N -0.505 120.012 120.500 0.029 0.000 2.355 30 R HA -0.128 4.212 4.340 0.000 0.000 0.219 30 R C 2.328 178.607 176.300 -0.035 0.000 1.107 30 R CA 0.831 56.987 56.100 0.093 0.000 1.021 30 R CB -0.296 30.047 30.300 0.072 0.000 0.852 30 R HN 0.523 nan 8.270 nan 0.000 0.475 31 R N -0.763 119.561 120.500 -0.292 0.000 2.189 31 R HA -0.050 4.290 4.340 0.000 0.000 0.218 31 R C -0.160 175.721 176.300 -0.698 0.000 1.074 31 R CA 0.852 56.536 56.100 -0.695 0.000 0.991 31 R CB 0.187 29.662 30.300 -1.374 0.000 0.883 31 R HN 0.096 nan 8.270 nan 0.000 0.457 32 Y N -0.612 119.731 120.300 0.071 0.000 2.446 32 Y HA 0.189 4.739 4.550 -0.000 0.000 0.345 32 Y C 0.606 176.611 175.900 0.174 0.000 0.984 32 Y CA -1.546 56.602 58.100 0.080 0.000 1.058 32 Y CB 1.374 39.867 38.460 0.055 0.000 1.220 32 Y HN -0.158 nan 8.280 nan 0.000 0.455 33 D N 1.855 122.415 120.400 0.267 0.000 2.333 33 D HA 0.140 4.780 4.640 0.000 0.000 0.208 33 D C -0.086 176.349 176.300 0.225 0.000 0.984 33 D CA 1.233 55.345 54.000 0.186 0.000 0.873 33 D CB 1.003 41.851 40.800 0.080 0.000 0.935 33 D HN 0.377 nan 8.370 nan 0.000 0.521 34 I N 0.971 121.662 120.570 0.202 0.000 2.563 34 I HA 0.163 4.333 4.170 0.000 0.000 0.285 34 I C -1.165 175.027 176.117 0.124 0.000 1.123 34 I CA -0.758 60.631 61.300 0.147 0.000 1.059 34 I CB 3.246 41.169 38.000 -0.128 0.000 1.229 34 I HN -0.335 nan 8.210 nan 0.000 0.442 35 V N 7.438 127.453 119.914 0.169 0.000 2.588 35 V HA 0.597 4.717 4.120 0.000 0.000 0.304 35 V C -1.313 174.770 176.094 -0.019 0.000 1.042 35 V CA -0.720 61.594 62.300 0.024 0.000 0.877 35 V CB 2.264 34.125 31.823 0.063 0.000 0.996 35 V HN 0.564 nan 8.190 nan 0.000 0.425 36 L N 8.056 129.176 121.223 -0.171 0.000 2.264 36 L HA 0.652 4.992 4.340 0.000 0.000 0.289 36 L C -0.646 176.086 176.870 -0.230 0.000 1.044 36 L CA 0.340 54.936 54.840 -0.406 0.000 0.807 36 L CB 0.942 42.701 42.059 -0.500 0.000 1.192 36 L HN 0.612 nan 8.230 nan 0.000 0.425 37 I N 5.193 125.621 120.570 -0.236 0.000 2.354 37 I HA 0.387 4.557 4.170 0.000 0.000 0.292 37 I C -0.100 175.902 176.117 -0.192 0.000 0.989 37 I CA -0.454 60.698 61.300 -0.247 0.000 1.188 37 I CB 1.465 39.230 38.000 -0.392 0.000 1.342 37 I HN 0.686 nan 8.210 nan 0.000 0.457 38 Q N 3.374 123.068 119.800 -0.178 0.000 2.252 38 Q HA 0.389 4.729 4.340 0.000 0.000 0.256 38 Q C -0.201 175.693 176.000 -0.177 0.000 1.020 38 Q CA -0.834 54.904 55.803 -0.109 0.000 0.913 38 Q CB 1.253 29.933 28.738 -0.097 0.000 1.286 38 Q HN 0.530 nan 8.270 nan 0.000 0.480 39 E N -0.593 119.527 120.200 -0.133 0.000 2.416 39 E HA -0.171 4.179 4.350 0.000 0.000 0.249 39 E C -1.328 175.286 176.600 0.023 0.000 1.124 39 E CA -0.296 56.069 56.400 -0.058 0.000 0.732 39 E CB -0.760 28.891 29.700 -0.082 0.000 1.286 39 E HN 0.311 nan 8.360 nan 0.000 0.394 40 V N 2.277 122.205 119.914 0.023 0.000 2.381 40 V HA 0.076 4.196 4.120 0.000 0.000 0.257 40 V C 0.947 177.077 176.094 0.060 0.000 1.057 40 V CA 0.668 63.065 62.300 0.163 0.000 1.013 40 V CB 0.557 32.456 31.823 0.128 0.000 1.069 40 V HN 0.191 nan 8.190 nan 0.000 0.484 41 R N 3.428 123.963 120.500 0.059 0.000 3.070 41 R HA 0.323 4.663 4.340 0.000 0.000 0.252 41 R C -0.774 175.506 176.300 -0.033 0.000 1.370 41 R CA -0.353 55.739 56.100 -0.013 0.000 1.482 41 R CB 0.474 30.782 30.300 0.014 0.000 1.220 41 R HN 0.542 nan 8.270 nan 0.000 0.622 42 D N 0.663 121.046 120.400 -0.027 0.000 2.400 42 D HA 0.022 4.662 4.640 0.000 0.000 0.272 42 D C 1.113 177.406 176.300 -0.010 0.000 1.220 42 D CA -0.193 53.789 54.000 -0.030 0.000 0.897 42 D CB 1.021 41.812 40.800 -0.016 0.000 1.134 42 D HN 0.290 nan 8.370 nan 0.000 0.507 43 S N 1.342 117.049 115.700 0.010 0.000 2.440 43 S HA -0.163 4.307 4.470 0.000 0.000 0.238 43 S C 1.000 175.488 174.600 -0.186 0.000 1.010 43 S CA 0.959 59.131 58.200 -0.048 0.000 0.972 43 S CB -0.199 63.005 63.200 0.007 0.000 0.774 43 S HN 0.568 nan 8.310 nan 0.000 0.501 44 H N 0.243 119.299 119.070 -0.023 0.000 2.767 44 H HA 0.411 4.967 4.556 0.000 0.000 0.260 44 H C 0.093 175.411 175.328 -0.017 0.000 1.172 44 H CA 0.142 56.181 56.048 -0.016 0.000 1.048 44 H CB 0.445 30.196 29.762 -0.017 0.000 1.697 44 H HN 0.227 nan 8.280 nan 0.000 0.606 45 L N 0.514 121.772 121.223 0.058 0.000 4.291 45 L HA -0.284 4.056 4.340 0.000 0.000 0.413 45 L C 1.197 178.073 176.870 0.011 0.000 1.162 45 L CA -0.148 54.707 54.840 0.025 0.000 0.961 45 L CB -1.668 40.400 42.059 0.015 0.000 2.095 45 L HN 0.135 nan 8.230 nan 0.000 0.838 46 V N -0.907 119.014 119.914 0.011 0.000 2.488 46 V HA -0.187 3.933 4.120 0.000 0.000 0.246 46 V C 2.495 178.562 176.094 -0.045 0.000 1.046 46 V CA 2.098 64.388 62.300 -0.016 0.000 1.053 46 V CB -0.207 31.602 31.823 -0.022 0.000 0.679 46 V HN 0.636 nan 8.190 nan 0.000 0.458 47 A N 0.274 123.037 122.820 -0.096 0.000 1.841 47 A HA -0.127 4.193 4.320 0.000 0.000 0.214 47 A C 2.392 179.982 177.584 0.010 0.000 1.195 47 A CA 1.934 53.860 52.037 -0.185 0.000 0.611 47 A CB -0.806 17.854 19.000 -0.567 0.000 0.835 47 A HN 0.270 nan 8.150 nan 0.000 0.443 48 V N 0.305 120.281 119.914 0.103 0.000 2.222 48 V HA -0.333 3.787 4.120 0.000 0.000 0.252 48 V C 2.850 178.958 176.094 0.024 0.000 1.060 48 V CA 2.400 64.779 62.300 0.131 0.000 1.027 48 V CB -1.770 30.078 31.823 0.040 0.000 0.644 48 V HN 0.635 nan 8.190 nan 0.000 0.448 49 G N -0.912 107.872 108.800 -0.028 0.000 2.469 49 G HA2 -0.371 3.589 3.960 0.000 0.000 0.219 49 G HA3 -0.371 3.589 3.960 0.000 0.000 0.219 49 G C 1.651 176.546 174.900 -0.009 0.000 1.150 49 G CA 1.329 46.403 45.100 -0.044 0.000 0.763 49 G HN 0.529 nan 8.290 nan 0.000 0.561 50 K N -0.568 119.842 120.400 0.017 0.000 2.057 50 K HA 0.011 4.331 4.320 0.000 0.000 0.207 50 K C 2.397 179.086 176.600 0.149 0.000 1.049 50 K CA 0.969 57.280 56.287 0.039 0.000 0.931 50 K CB -0.254 32.281 32.500 0.059 0.000 0.714 50 K HN 0.254 nan 8.250 nan 0.000 0.440 51 L N 1.204 122.549 121.223 0.204 0.000 2.046 51 L HA -0.111 4.229 4.340 0.000 0.000 0.208 51 L C 1.816 178.795 176.870 0.182 0.000 1.077 51 L CA 1.551 56.547 54.840 0.260 0.000 0.747 51 L CB -0.308 41.879 42.059 0.212 0.000 0.896 51 L HN 0.206 nan 8.230 nan 0.000 0.432 52 L N -0.807 120.470 121.223 0.090 0.000 2.141 52 L HA -0.188 4.152 4.340 0.000 0.000 0.209 52 L C 2.169 179.087 176.870 0.081 0.000 1.094 52 L CA 0.923 55.809 54.840 0.077 0.000 0.763 52 L CB -0.773 41.306 42.059 0.033 0.000 0.908 52 L HN 0.264 nan 8.230 nan 0.000 0.437 53 D N -0.450 119.968 120.400 0.030 0.000 2.116 53 D HA -0.235 4.405 4.640 0.000 0.000 0.193 53 D C 2.034 178.308 176.300 -0.044 0.000 0.998 53 D CA 1.640 55.613 54.000 -0.044 0.000 0.836 53 D CB -0.246 40.467 40.800 -0.146 0.000 0.951 53 D HN 0.289 nan 8.370 nan 0.000 0.449 54 Y N 0.351 120.665 120.300 0.024 0.000 2.242 54 Y HA -0.024 4.526 4.550 0.000 0.000 0.291 54 Y C 2.371 178.295 175.900 0.040 0.000 1.137 54 Y CA 0.665 58.779 58.100 0.023 0.000 1.181 54 Y CB -0.306 38.162 38.460 0.013 0.000 0.989 54 Y HN -0.029 nan 8.280 nan 0.000 0.527 55 L N -0.650 120.704 121.223 0.219 0.000 2.341 55 L HA -0.074 4.266 4.340 0.000 0.000 0.214 55 L C 0.967 177.958 176.870 0.202 0.000 1.115 55 L CA 0.792 55.757 54.840 0.208 0.000 0.820 55 L CB -0.174 41.990 42.059 0.176 0.000 0.944 55 L HN 0.170 nan 8.230 nan 0.000 0.452 56 N N -0.218 118.571 118.700 0.148 0.000 2.235 56 N HA 0.010 4.750 4.740 0.000 0.000 0.231 56 N C 1.318 176.869 175.510 0.068 0.000 1.177 56 N CA 0.056 53.174 53.050 0.113 0.000 0.874 56 N CB 0.654 39.217 38.487 0.126 0.000 1.097 56 N HN 0.473 nan 8.380 nan 0.000 0.518 57 Q N -0.394 119.440 119.800 0.057 0.000 2.369 57 Q HA -0.038 4.302 4.340 0.000 0.000 0.206 57 Q C 0.733 176.748 176.000 0.025 0.000 0.963 57 Q CA 1.271 57.088 55.803 0.023 0.000 0.894 57 Q CB 0.261 28.997 28.738 -0.003 0.000 0.965 57 Q HN 0.095 nan 8.270 nan 0.000 0.475 58 D N 0.971 121.394 120.400 0.037 0.000 2.733 58 D HA -0.058 4.582 4.640 0.000 0.000 0.262 58 D C -0.332 175.983 176.300 0.025 0.000 1.497 58 D CA 0.189 54.205 54.000 0.027 0.000 1.101 58 D CB -0.108 40.709 40.800 0.029 0.000 1.014 58 D HN 0.133 nan 8.370 nan 0.000 0.319 59 D N 0.069 120.483 120.400 0.023 0.000 2.317 59 D HA 0.103 4.743 4.640 0.000 0.000 0.252 59 D C -1.629 174.689 176.300 0.030 0.000 1.174 59 D CA -1.896 52.114 54.000 0.016 0.000 0.866 59 D CB 1.594 42.392 40.800 -0.002 0.000 1.127 59 D HN 0.032 nan 8.370 nan 0.000 0.467 60 P HA -0.122 nan 4.420 nan 0.000 0.220 60 P C 0.118 177.474 177.300 0.093 0.000 1.144 60 P CA 0.841 63.979 63.100 0.063 0.000 0.800 60 P CB 0.416 32.151 31.700 0.059 0.000 0.772 61 N N -1.528 117.203 118.700 0.053 0.000 2.351 61 N HA 0.067 4.807 4.740 0.000 0.000 0.254 61 N C 0.907 176.303 175.510 -0.190 0.000 1.241 61 N CA 0.132 53.192 53.050 0.016 0.000 0.883 61 N CB 0.034 38.563 38.487 0.070 0.000 1.202 61 N HN 0.017 nan 8.380 nan 0.000 0.512 62 T N -0.213 114.277 114.554 -0.107 0.000 2.665 62 T HA -0.121 4.229 4.350 0.000 0.000 0.268 62 T C 0.196 174.606 174.700 -0.483 0.000 1.035 62 T CA 1.631 63.601 62.100 -0.217 0.000 1.151 62 T CB -0.092 68.764 68.868 -0.020 0.000 0.862 62 T HN 0.243 nan 8.240 nan 0.000 0.438 63 Y N -0.591 119.611 120.300 -0.163 0.000 2.512 63 Y HA 0.534 5.084 4.550 -0.000 0.000 0.348 63 Y C 0.185 175.966 175.900 -0.198 0.000 0.990 63 Y CA -1.258 56.703 58.100 -0.232 0.000 1.033 63 Y CB 1.690 40.117 38.460 -0.054 0.000 1.259 63 Y HN 0.138 nan 8.280 nan 0.000 0.461 64 H N 0.096 118.990 119.070 -0.293 0.000 2.754 64 H HA 0.576 5.132 4.556 -0.000 0.000 0.352 64 H C -1.509 173.791 175.328 -0.047 0.000 1.213 64 H CA -1.172 54.716 56.048 -0.267 0.000 1.244 64 H CB 2.456 31.903 29.762 -0.525 0.000 1.843 64 H HN 0.621 nan 8.280 nan 0.000 0.587 65 Y N -1.921 118.551 120.300 0.287 0.000 2.581 65 Y HA 0.653 5.203 4.550 -0.000 0.000 0.345 65 Y C -1.816 174.344 175.900 0.433 0.000 1.036 65 Y CA -1.209 57.124 58.100 0.388 0.000 1.042 65 Y CB 0.755 39.364 38.460 0.248 0.000 1.289 65 Y HN 0.272 nan 8.280 nan 0.000 0.471 66 V N 3.299 123.548 119.914 0.558 0.000 2.487 66 V HA 0.697 4.817 4.120 0.000 0.000 0.298 66 V C -1.033 175.352 176.094 0.485 0.000 1.028 66 V CA -0.777 61.739 62.300 0.360 0.000 0.860 66 V CB 1.435 33.319 31.823 0.102 0.000 0.991 66 V HN 0.823 nan 8.190 nan 0.000 0.427 67 V N 4.410 124.568 119.914 0.406 0.000 2.876 67 V HA 0.777 4.897 4.120 0.000 0.000 0.312 67 V C 0.075 176.314 176.094 0.242 0.000 1.085 67 V CA -0.121 62.382 62.300 0.338 0.000 0.945 67 V CB 2.918 34.917 31.823 0.293 0.000 1.017 67 V HN 1.056 nan 8.190 nan 0.000 0.428 68 S N 4.755 120.583 115.700 0.214 0.000 2.687 68 S HA 0.601 5.071 4.470 0.000 0.000 0.283 68 S C -0.174 174.476 174.600 0.083 0.000 1.170 68 S CA -0.719 57.571 58.200 0.150 0.000 1.008 68 S CB 1.345 64.647 63.200 0.169 0.000 1.026 68 S HN 0.757 nan 8.310 nan 0.000 0.541 69 E N 1.003 121.236 120.200 0.055 0.000 2.410 69 E HA 0.257 4.607 4.350 0.000 0.000 0.255 69 E C -2.458 174.131 176.600 -0.019 0.000 1.194 69 E CA -1.736 54.674 56.400 0.016 0.000 0.955 69 E CB -0.576 29.131 29.700 0.012 0.000 0.988 69 E HN 0.468 nan 8.360 nan 0.000 0.461 70 P HA 0.191 nan 4.420 nan 0.000 0.276 70 P C -0.646 176.600 177.300 -0.091 0.000 1.235 70 P CA 0.202 63.249 63.100 -0.089 0.000 0.772 70 P CB 0.421 32.061 31.700 -0.100 0.000 0.871 71 L N 2.363 123.507 121.223 -0.132 0.000 2.333 71 L HA 0.966 5.306 4.340 0.000 0.000 0.269 71 L C 0.639 177.428 176.870 -0.135 0.000 1.010 71 L CA -0.541 54.236 54.840 -0.106 0.000 0.818 71 L CB 2.237 44.239 42.059 -0.095 0.000 1.306 71 L HN 0.561 nan 8.230 nan 0.000 0.430 72 G N 0.479 109.236 108.800 -0.072 0.000 2.376 72 G HA2 0.152 4.112 3.960 0.000 0.000 0.302 72 G HA3 0.152 4.112 3.960 0.000 0.000 0.302 72 G C -0.236 174.662 174.900 -0.004 0.000 1.586 72 G CA -0.545 44.523 45.100 -0.052 0.000 0.907 72 G HN 0.696 nan 8.290 nan 0.000 0.655 73 R N 0.452 120.965 120.500 0.021 0.000 2.057 73 R HA 0.058 4.398 4.340 0.000 0.000 0.229 73 R C 1.253 177.568 176.300 0.024 0.000 1.136 73 R CA 1.346 57.462 56.100 0.026 0.000 0.952 73 R CB -0.256 30.062 30.300 0.030 0.000 0.848 73 R HN 0.503 nan 8.270 nan 0.000 0.430 74 N N 0.427 119.149 118.700 0.036 0.000 2.725 74 N HA 0.016 4.756 4.740 0.000 0.000 0.285 74 N C 1.108 176.642 175.510 0.040 0.000 1.353 74 N CA 0.199 53.271 53.050 0.038 0.000 0.805 74 N CB 0.135 38.648 38.487 0.043 0.000 1.114 74 N HN 0.157 nan 8.380 nan 0.000 0.441 75 S N -1.192 114.545 115.700 0.061 0.000 2.483 75 S HA 0.018 4.488 4.470 0.000 0.000 0.221 75 S C 0.401 175.051 174.600 0.083 0.000 1.030 75 S CA -0.130 58.103 58.200 0.055 0.000 0.925 75 S CB -0.459 62.771 63.200 0.050 0.000 0.795 75 S HN 0.482 nan 8.310 nan 0.000 0.511 76 Y N 3.281 123.576 120.300 -0.008 0.000 2.650 76 Y HA 0.493 5.043 4.550 -0.000 0.000 0.331 76 Y C -0.094 175.797 175.900 -0.016 0.000 1.165 76 Y CA -0.185 57.910 58.100 -0.009 0.000 1.473 76 Y CB 0.100 38.555 38.460 -0.008 0.000 1.224 76 Y HN 0.078 nan 8.280 nan 0.000 0.533 77 K N 5.112 125.223 120.400 -0.481 0.000 2.435 77 K HA 0.447 4.767 4.320 0.000 0.000 0.251 77 K C -1.349 174.950 176.600 -0.502 0.000 0.954 77 K CA -0.799 55.241 56.287 -0.411 0.000 0.820 77 K CB 1.763 34.146 32.500 -0.195 0.000 1.292 77 K HN 0.774 nan 8.250 nan 0.000 0.436 78 E N 1.123 121.091 120.200 -0.386 0.000 2.445 78 E HA 0.550 4.900 4.350 0.000 0.000 0.279 78 E C -1.052 175.392 176.600 -0.260 0.000 1.018 78 E CA -1.155 55.071 56.400 -0.291 0.000 0.816 78 E CB 1.787 31.320 29.700 -0.279 0.000 1.356 78 E HN 0.357 nan 8.360 nan 0.000 0.462 79 R N 0.143 120.525 120.500 -0.197 0.000 2.832 79 R HA 0.459 4.799 4.340 0.000 0.000 0.271 79 R C -1.199 174.985 176.300 -0.193 0.000 0.996 79 R CA -0.889 55.109 56.100 -0.169 0.000 0.977 79 R CB 1.186 31.468 30.300 -0.030 0.000 1.168 79 R HN 0.413 nan 8.270 nan 0.000 0.482 80 Y N 1.065 121.392 120.300 0.044 0.000 2.310 80 Y HA 0.425 4.975 4.550 0.000 0.000 0.326 80 Y C -0.198 175.742 175.900 0.067 0.000 1.151 80 Y CA -0.772 57.341 58.100 0.021 0.000 1.195 80 Y CB 1.041 39.542 38.460 0.068 0.000 1.210 80 Y HN 0.285 nan 8.280 nan 0.000 0.483 81 L N 4.138 125.437 121.223 0.126 0.000 2.409 81 L HA 0.625 4.965 4.340 0.000 0.000 0.272 81 L C -2.017 174.892 176.870 0.065 0.000 0.980 81 L CA -0.673 54.256 54.840 0.149 0.000 0.826 81 L CB 0.757 42.851 42.059 0.059 0.000 1.268 81 L HN 0.411 nan 8.230 nan 0.000 0.407 82 F N 5.546 125.633 119.950 0.228 0.000 2.449 82 F HA 0.617 5.144 4.527 -0.000 0.000 0.342 82 F C -0.481 175.549 175.800 0.383 0.000 1.127 82 F CA -0.414 57.758 58.000 0.286 0.000 0.975 82 F CB 1.650 40.846 39.000 0.326 0.000 1.146 82 F HN 0.243 nan 8.300 nan 0.000 0.444 83 L N 4.996 126.515 121.223 0.494 0.000 2.334 83 L HA 0.649 4.989 4.340 0.000 0.000 0.276 83 L C -0.889 176.371 176.870 0.650 0.000 1.014 83 L CA -0.967 54.156 54.840 0.471 0.000 0.815 83 L CB 1.589 43.725 42.059 0.129 0.000 1.268 83 L HN 0.515 nan 8.230 nan 0.000 0.428 84 F N -0.523 119.715 119.950 0.479 0.000 2.626 84 F HA 0.624 5.151 4.527 0.000 0.000 0.311 84 F C -0.639 175.290 175.800 0.215 0.000 1.088 84 F CA -1.412 56.798 58.000 0.351 0.000 0.949 84 F CB 1.297 40.470 39.000 0.289 0.000 1.322 84 F HN 0.216 nan 8.300 nan 0.000 0.461 85 R N 2.931 123.459 120.500 0.046 0.000 2.220 85 R HA 0.246 4.586 4.340 0.000 0.000 0.340 85 R C -1.919 174.319 176.300 -0.104 0.000 1.076 85 R CA -1.551 54.373 56.100 -0.294 0.000 0.920 85 R CB 0.838 30.964 30.300 -0.290 0.000 1.062 85 R HN 0.469 nan 8.270 nan 0.000 0.469 86 P HA -0.199 nan 4.420 nan 0.000 0.219 86 P C 0.419 177.742 177.300 0.038 0.000 1.146 86 P CA 1.317 64.382 63.100 -0.059 0.000 0.808 86 P CB 0.174 31.641 31.700 -0.389 0.000 0.779 87 N N -0.212 118.459 118.700 -0.048 0.000 2.457 87 N HA -0.098 4.642 4.740 0.000 0.000 0.180 87 N C 1.312 176.861 175.510 0.065 0.000 1.050 87 N CA 1.004 54.057 53.050 0.005 0.000 0.906 87 N CB -0.438 38.025 38.487 -0.041 0.000 0.968 87 N HN 0.164 nan 8.380 nan 0.000 0.445 88 K N 0.218 120.655 120.400 0.061 0.000 2.329 88 K HA 0.185 4.505 4.320 0.000 0.000 0.198 88 K C 0.667 177.345 176.600 0.130 0.000 1.085 88 K CA 0.442 56.776 56.287 0.077 0.000 0.961 88 K CB 1.033 33.543 32.500 0.016 0.000 0.971 88 K HN 0.235 nan 8.250 nan 0.000 0.502 89 V N -1.751 118.265 119.914 0.170 0.000 3.040 89 V HA 0.698 4.818 4.120 0.000 0.000 0.312 89 V C -0.460 175.802 176.094 0.280 0.000 1.115 89 V CA -0.931 61.483 62.300 0.191 0.000 0.998 89 V CB 2.017 33.904 31.823 0.106 0.000 1.042 89 V HN 0.043 nan 8.190 nan 0.000 0.433 90 S N 0.753 116.557 115.700 0.173 0.000 2.632 90 S HA 0.840 5.310 4.470 0.000 0.000 0.289 90 S C -1.126 173.405 174.600 -0.115 0.000 1.115 90 S CA -0.507 57.768 58.200 0.126 0.000 0.889 90 S CB 2.062 65.318 63.200 0.093 0.000 1.116 90 S HN 1.079 nan 8.310 nan 0.000 0.486 91 V N 4.348 124.104 119.914 -0.264 0.000 2.370 91 V HA 0.405 4.525 4.120 0.000 0.000 0.283 91 V C 0.780 176.665 176.094 -0.348 0.000 1.023 91 V CA -0.338 61.660 62.300 -0.504 0.000 0.857 91 V CB 1.125 32.540 31.823 -0.680 0.000 0.985 91 V HN 0.914 nan 8.190 nan 0.000 0.443 92 L N 2.247 123.226 121.223 -0.408 0.000 2.127 92 L HA 0.256 4.596 4.340 0.000 0.000 0.203 92 L C 0.484 177.147 176.870 -0.345 0.000 1.080 92 L CA 1.231 55.865 54.840 -0.342 0.000 0.768 92 L CB 0.308 42.138 42.059 -0.381 0.000 0.924 92 L HN 0.714 nan 8.230 nan 0.000 0.444 93 D N -1.545 118.581 120.400 -0.456 0.000 2.745 93 D HA 0.248 4.888 4.640 0.000 0.000 0.221 93 D C -1.055 175.135 176.300 -0.183 0.000 1.237 93 D CA -0.265 53.569 54.000 -0.277 0.000 0.781 93 D CB 1.570 42.233 40.800 -0.227 0.000 1.575 93 D HN -0.025 nan 8.370 nan 0.000 0.482 94 T N -0.290 114.282 114.554 0.030 0.000 2.907 94 T HA 0.850 5.200 4.350 0.000 0.000 0.292 94 T C -0.648 174.219 174.700 0.277 0.000 1.043 94 T CA -0.718 61.431 62.100 0.083 0.000 1.003 94 T CB 1.615 70.406 68.868 -0.128 0.000 1.084 94 T HN 0.515 nan 8.240 nan 0.000 0.483 95 Y N -0.963 119.388 120.300 0.086 0.000 2.725 95 Y HA 0.710 5.260 4.550 -0.000 0.000 0.333 95 Y C -1.417 174.479 175.900 -0.007 0.000 1.242 95 Y CA -1.377 56.730 58.100 0.012 0.000 1.059 95 Y CB 1.423 39.859 38.460 -0.040 0.000 1.306 95 Y HN 0.860 nan 8.280 nan 0.000 0.454 96 Q N 1.344 121.237 119.800 0.155 0.000 2.333 96 Q HA 0.340 4.680 4.340 0.000 0.000 0.267 96 Q C -1.865 174.280 176.000 0.242 0.000 1.012 96 Q CA -1.125 54.728 55.803 0.083 0.000 0.824 96 Q CB 1.496 30.297 28.738 0.104 0.000 1.290 96 Q HN 0.753 nan 8.270 nan 0.000 0.449 97 Y N 3.438 123.748 120.300 0.016 0.000 2.677 97 Y HA -0.021 4.529 4.550 -0.000 0.000 0.335 97 Y C -0.046 175.918 175.900 0.106 0.000 1.162 97 Y CA 0.817 58.972 58.100 0.091 0.000 1.483 97 Y CB 0.537 38.980 38.460 -0.027 0.000 1.209 97 Y HN 0.748 nan 8.280 nan 0.000 0.528 98 D N 1.352 121.520 120.400 -0.386 0.000 2.431 98 D HA 0.052 4.692 4.640 0.000 0.000 0.213 98 D C 0.475 176.509 176.300 -0.444 0.000 1.130 98 D CA 0.148 53.971 54.000 -0.295 0.000 0.834 98 D CB 0.145 40.853 40.800 -0.154 0.000 0.985 98 D HN 0.573 nan 8.370 nan 0.000 0.504 99 D N 0.235 120.047 120.400 -0.981 0.000 3.070 99 D HA -0.193 4.447 4.640 0.000 0.000 0.220 99 D C 0.944 177.080 176.300 -0.274 0.000 1.176 99 D CA 1.641 55.282 54.000 -0.598 0.000 0.924 99 D CB -1.201 39.480 40.800 -0.198 0.000 1.124 99 D HN 0.720 nan 8.370 nan 0.000 0.411 100 G N -0.209 108.425 108.800 -0.276 0.000 2.370 100 G HA2 -0.072 3.888 3.960 0.000 0.000 0.268 100 G HA3 -0.072 3.888 3.960 0.000 0.000 0.268 100 G C 0.432 175.265 174.900 -0.112 0.000 1.122 100 G CA 0.768 45.773 45.100 -0.157 0.000 0.963 100 G HN 1.527 nan 8.290 nan 0.000 0.500 101 C N -2.515 116.717 119.300 -0.114 0.000 2.986 101 C HA 0.625 5.085 4.460 0.000 0.000 0.326 101 C C 1.156 176.107 174.990 -0.066 0.000 1.335 101 C CA 0.481 59.454 59.018 -0.075 0.000 1.223 101 C CB 0.790 28.497 27.740 -0.055 0.000 1.354 101 C HN 0.755 nan 8.230 nan 0.000 0.447 102 E N 1.134 121.307 120.200 -0.044 0.000 2.007 102 E HA -0.100 4.250 4.350 0.000 0.000 0.194 102 E C 1.392 177.979 176.600 -0.023 0.000 0.999 102 E CA 1.972 58.353 56.400 -0.031 0.000 0.811 102 E CB 0.017 29.703 29.700 -0.022 0.000 0.762 102 E HN 0.925 nan 8.360 nan 0.000 0.450 103 S N -0.955 114.734 115.700 -0.019 0.000 2.481 103 S HA 0.192 4.662 4.470 0.000 0.000 0.243 103 S C 0.608 175.203 174.600 -0.008 0.000 1.152 103 S CA -0.690 57.505 58.200 -0.008 0.000 1.168 103 S CB 0.097 63.294 63.200 -0.004 0.000 0.835 103 S HN 0.287 nan 8.310 nan 0.000 0.474 104 C N 0.109 119.396 119.300 -0.021 0.000 2.912 104 C HA 0.388 4.848 4.460 0.000 0.000 0.274 104 C C 2.687 177.681 174.990 0.006 0.000 1.248 104 C CA 0.087 59.093 59.018 -0.021 0.000 1.694 104 C CB -0.974 26.735 27.740 -0.053 0.000 2.024 104 C HN 0.770 nan 8.230 nan 0.000 0.605 105 G N 1.561 110.371 108.800 0.018 0.000 2.505 105 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 105 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 105 G C 1.208 176.217 174.900 0.182 0.000 1.145 105 G CA 1.065 46.225 45.100 0.100 0.000 0.761 105 G HN 0.716 nan 8.290 nan 0.000 0.571 106 N N 0.350 119.114 118.700 0.107 0.000 2.383 106 N HA 0.057 4.797 4.740 0.000 0.000 0.192 106 N C 0.759 176.302 175.510 0.054 0.000 1.141 106 N CA -0.121 52.986 53.050 0.096 0.000 0.851 106 N CB 0.258 38.782 38.487 0.062 0.000 0.976 106 N HN 0.132 nan 8.380 nan 0.000 0.465 107 D N -0.197 120.229 120.400 0.043 0.000 2.312 107 D HA -0.028 4.612 4.640 0.000 0.000 0.211 107 D C 1.126 177.404 176.300 -0.036 0.000 0.964 107 D CA 1.045 55.049 54.000 0.006 0.000 0.877 107 D CB 0.273 41.076 40.800 0.004 0.000 0.924 107 D HN 0.328 nan 8.370 nan 0.000 0.515 108 S N -1.725 113.933 115.700 -0.069 0.000 2.615 108 S HA 0.169 4.639 4.470 0.000 0.000 0.277 108 S C 0.146 174.451 174.600 -0.491 0.000 1.068 108 S CA -0.574 57.450 58.200 -0.294 0.000 1.315 108 S CB 0.427 63.371 63.200 -0.427 0.000 1.193 108 S HN -0.019 nan 8.310 nan 0.000 0.656 109 F N 2.014 122.007 119.950 0.071 0.000 2.499 109 F HA 0.557 5.084 4.527 -0.000 0.000 0.333 109 F C 1.440 177.266 175.800 0.043 0.000 1.138 109 F CA -0.767 57.271 58.000 0.062 0.000 0.945 109 F CB 2.158 41.229 39.000 0.119 0.000 1.181 109 F HN 0.111 nan 8.300 nan 0.000 0.435 110 S N 3.324 119.143 115.700 0.198 0.000 2.368 110 S HA -0.001 4.469 4.470 0.000 0.000 0.225 110 S C 0.905 175.565 174.600 0.100 0.000 1.030 110 S CA 1.118 59.382 58.200 0.105 0.000 0.999 110 S CB 0.070 63.296 63.200 0.043 0.000 0.844 110 S HN 0.587 nan 8.310 nan 0.000 0.459 111 R N 2.167 122.741 120.500 0.124 0.000 2.312 111 R HA 0.270 4.610 4.340 0.000 0.000 0.310 111 R C -1.036 175.377 176.300 0.188 0.000 1.064 111 R CA -0.204 55.940 56.100 0.073 0.000 0.983 111 R CB 1.133 31.396 30.300 -0.062 0.000 1.139 111 R HN 0.515 nan 8.270 nan 0.000 0.536 112 E N 4.237 124.543 120.200 0.177 0.000 2.606 112 E HA -0.008 4.342 4.350 0.000 0.000 0.248 112 E C -2.128 174.561 176.600 0.149 0.000 1.005 112 E CA -1.428 55.070 56.400 0.162 0.000 0.946 112 E CB -0.088 29.710 29.700 0.165 0.000 0.928 112 E HN 0.174 nan 8.360 nan 0.000 0.494 113 P HA 0.005 nan 4.420 nan 0.000 0.268 113 P C -0.932 176.295 177.300 -0.122 0.000 1.205 113 P CA 0.039 63.014 63.100 -0.209 0.000 0.771 113 P CB 0.789 32.170 31.700 -0.532 0.000 0.858 114 A N 3.058 125.794 122.820 -0.140 0.000 2.301 114 A HA 0.580 4.900 4.320 0.000 0.000 0.312 114 A C -0.552 176.902 177.584 -0.216 0.000 1.182 114 A CA -0.467 51.511 52.037 -0.098 0.000 0.826 114 A CB 0.500 19.584 19.000 0.140 0.000 1.134 114 A HN 0.352 nan 8.150 nan 0.000 0.501 115 V N 2.437 122.099 119.914 -0.420 0.000 2.604 115 V HA 0.592 4.712 4.120 0.000 0.000 0.305 115 V C -0.572 175.361 176.094 -0.268 0.000 1.043 115 V CA -0.541 61.502 62.300 -0.428 0.000 0.888 115 V CB 1.614 32.862 31.823 -0.958 0.000 0.995 115 V HN 0.648 nan 8.190 nan 0.000 0.429 116 V N 3.723 123.514 119.914 -0.206 0.000 2.569 116 V HA 0.422 4.542 4.120 0.000 0.000 0.301 116 V C -0.197 175.570 176.094 -0.545 0.000 1.044 116 V CA -0.926 61.055 62.300 -0.532 0.000 0.874 116 V CB 1.902 33.056 31.823 -1.116 0.000 1.002 116 V HN 0.877 nan 8.190 nan 0.000 0.424 117 K N 4.481 124.420 120.400 -0.768 0.000 2.206 117 K HA 0.453 4.773 4.320 0.000 0.000 0.268 117 K C -0.954 175.166 176.600 -0.800 0.000 1.111 117 K CA -0.314 55.465 56.287 -0.847 0.000 0.955 117 K CB 0.085 31.817 32.500 -1.280 0.000 1.406 117 K HN 0.456 nan 8.250 nan 0.000 0.427 118 F N 1.021 120.576 119.950 -0.658 0.000 2.389 118 F HA 0.159 4.686 4.527 -0.000 0.000 0.337 118 F C 1.002 176.436 175.800 -0.609 0.000 1.112 118 F CA -0.187 57.397 58.000 -0.693 0.000 1.192 118 F CB 1.641 40.118 39.000 -0.871 0.000 1.185 118 F HN 0.270 nan 8.300 nan 0.000 0.552 119 S N 1.850 117.464 115.700 -0.143 0.000 2.530 119 S HA 0.517 4.987 4.470 0.000 0.000 0.322 119 S C -0.786 173.841 174.600 0.045 0.000 1.085 119 S CA -0.431 57.729 58.200 -0.065 0.000 1.096 119 S CB 0.938 64.101 63.200 -0.061 0.000 0.988 119 S HN 0.589 nan 8.310 nan 0.000 0.466 120 S N 3.795 119.564 115.700 0.114 0.000 2.733 120 S HA 0.299 4.769 4.470 0.000 0.000 0.307 120 S C 0.637 175.331 174.600 0.156 0.000 1.127 120 S CA -0.705 57.596 58.200 0.168 0.000 1.097 120 S CB 0.378 63.763 63.200 0.308 0.000 1.003 120 S HN 0.947 nan 8.310 nan 0.000 0.477 121 H N 3.279 122.387 119.070 0.063 0.000 2.525 121 H HA 0.161 4.717 4.556 -0.000 0.000 0.275 121 H C 1.015 176.367 175.328 0.040 0.000 0.984 121 H CA 0.950 57.025 56.048 0.045 0.000 1.264 121 H CB -0.102 29.678 29.762 0.030 0.000 1.432 121 H HN 0.525 nan 8.280 nan 0.000 0.549 122 S N 0.838 116.282 115.700 -0.426 0.000 2.453 122 S HA -0.046 4.424 4.470 0.000 0.000 0.231 122 S C 1.320 175.847 174.600 -0.122 0.000 1.005 122 S CA 0.949 58.952 58.200 -0.330 0.000 0.949 122 S CB -0.130 62.900 63.200 -0.285 0.000 0.774 122 S HN 0.784 nan 8.310 nan 0.000 0.510 123 T N -0.750 113.773 114.554 -0.051 0.000 2.948 123 T HA 0.465 4.815 4.350 0.000 0.000 0.285 123 T C 0.689 175.386 174.700 -0.004 0.000 1.019 123 T CA -0.938 61.146 62.100 -0.028 0.000 1.013 123 T CB 1.441 70.292 68.868 -0.029 0.000 1.117 123 T HN -0.102 nan 8.240 nan 0.000 0.533 124 K N 0.063 120.454 120.400 -0.016 0.000 2.074 124 K HA -0.043 4.277 4.320 0.000 0.000 0.209 124 K C 0.769 177.378 176.600 0.015 0.000 1.048 124 K CA 1.451 57.735 56.287 -0.005 0.000 0.926 124 K CB -0.671 31.817 32.500 -0.019 0.000 0.713 124 K HN 0.614 nan 8.250 nan 0.000 0.444 125 V N 1.869 121.788 119.914 0.008 0.000 2.470 125 V HA 0.042 4.162 4.120 0.000 0.000 0.276 125 V C 0.876 177.067 176.094 0.161 0.000 1.040 125 V CA -0.260 62.083 62.300 0.072 0.000 1.008 125 V CB 1.134 32.980 31.823 0.039 0.000 0.990 125 V HN 0.087 nan 8.190 nan 0.000 0.477 126 K N 3.221 123.710 120.400 0.149 0.000 2.078 126 K HA 0.126 4.446 4.320 0.000 0.000 0.203 126 K C 0.672 177.361 176.600 0.148 0.000 1.043 126 K CA 1.016 57.386 56.287 0.137 0.000 0.960 126 K CB 0.196 32.748 32.500 0.087 0.000 0.761 126 K HN 0.961 nan 8.250 nan 0.000 0.448 127 E N 0.866 121.145 120.200 0.131 0.000 2.210 127 E HA 0.510 4.860 4.350 0.000 0.000 0.266 127 E C -0.624 176.093 176.600 0.195 0.000 0.883 127 E CA -0.913 55.529 56.400 0.071 0.000 0.761 127 E CB 1.442 31.119 29.700 -0.039 0.000 1.156 127 E HN 0.004 nan 8.360 nan 0.000 0.412 128 F N -0.279 119.697 119.950 0.043 0.000 2.662 128 F HA 0.844 5.371 4.527 0.000 0.000 0.312 128 F C -1.586 174.280 175.800 0.110 0.000 1.113 128 F CA -1.269 56.781 58.000 0.082 0.000 0.951 128 F CB 1.057 40.110 39.000 0.088 0.000 1.344 128 F HN 0.577 nan 8.300 nan 0.000 0.462 129 A N 1.764 124.761 122.820 0.294 0.000 2.330 129 A HA 0.899 5.219 4.320 0.000 0.000 0.329 129 A C -1.155 176.657 177.584 0.381 0.000 1.135 129 A CA -0.930 51.247 52.037 0.234 0.000 0.817 129 A CB 1.063 20.273 19.000 0.349 0.000 1.269 129 A HN 0.772 nan 8.150 nan 0.000 0.469 130 I N 1.145 121.891 120.570 0.293 0.000 2.498 130 I HA 0.388 4.558 4.170 0.000 0.000 0.290 130 I C -0.979 175.258 176.117 0.200 0.000 1.032 130 I CA -0.855 60.638 61.300 0.320 0.000 1.073 130 I CB 2.122 40.410 38.000 0.480 0.000 1.251 130 I HN 0.288 nan 8.210 nan 0.000 0.426 131 V N 4.925 124.930 119.914 0.152 0.000 2.435 131 V HA 0.681 4.801 4.120 0.000 0.000 0.290 131 V C 0.204 176.312 176.094 0.024 0.000 1.030 131 V CA -0.464 61.857 62.300 0.035 0.000 0.881 131 V CB 1.648 33.467 31.823 -0.007 0.000 0.983 131 V HN 0.828 nan 8.190 nan 0.000 0.445 132 A N 5.395 128.145 122.820 -0.116 0.000 2.318 132 A HA 0.894 5.214 4.320 0.000 0.000 0.324 132 A C -1.176 176.133 177.584 -0.457 0.000 1.170 132 A CA -0.465 51.392 52.037 -0.300 0.000 0.810 132 A CB 1.158 19.839 19.000 -0.532 0.000 1.198 132 A HN 0.791 nan 8.150 nan 0.000 0.484 133 L N 2.265 123.413 121.223 -0.124 0.000 2.436 133 L HA 0.466 4.806 4.340 0.000 0.000 0.268 133 L C -0.729 176.356 176.870 0.358 0.000 0.974 133 L CA -0.136 54.723 54.840 0.032 0.000 0.826 133 L CB 1.868 43.876 42.059 -0.085 0.000 1.291 133 L HN 0.811 nan 8.230 nan 0.000 0.406 134 H N 3.627 122.918 119.070 0.367 0.000 2.792 134 H HA 0.502 5.058 4.556 -0.000 0.000 0.298 134 H C -0.584 174.850 175.328 0.176 0.000 1.042 134 H CA -0.371 55.834 56.048 0.262 0.000 1.300 134 H CB 1.185 31.081 29.762 0.224 0.000 1.431 134 H HN 0.836 nan 8.280 nan 0.000 0.496 135 S N 3.341 119.077 115.700 0.061 0.000 2.608 135 S HA 0.370 4.840 4.470 0.000 0.000 0.261 135 S C 0.543 175.011 174.600 -0.219 0.000 1.314 135 S CA -0.522 57.653 58.200 -0.042 0.000 0.992 135 S CB 1.279 64.481 63.200 0.003 0.000 0.935 135 S HN 0.693 nan 8.310 nan 0.000 0.564 136 A N 2.066 124.807 122.820 -0.131 0.000 2.310 136 A HA 0.541 4.861 4.320 0.000 0.000 0.300 136 A C -1.342 176.137 177.584 -0.176 0.000 1.269 136 A CA -1.774 50.174 52.037 -0.149 0.000 0.909 136 A CB -0.386 18.570 19.000 -0.074 0.000 1.144 136 A HN 0.680 nan 8.150 nan 0.000 0.540 137 P HA -0.247 nan 4.420 nan 0.000 0.217 137 P C 1.671 178.835 177.300 -0.226 0.000 1.158 137 P CA 2.070 64.868 63.100 -0.502 0.000 0.887 137 P CB 0.218 31.446 31.700 -0.786 0.000 0.792 138 S N -1.949 113.694 115.700 -0.096 0.000 2.595 138 S HA -0.095 4.375 4.470 0.000 0.000 0.235 138 S C 0.865 175.464 174.600 -0.001 0.000 0.974 138 S CA 0.827 59.034 58.200 0.011 0.000 0.942 138 S CB -0.759 62.445 63.200 0.006 0.000 0.766 138 S HN 0.021 nan 8.310 nan 0.000 0.536 139 D N -0.120 120.259 120.400 -0.034 0.000 2.785 139 D HA 0.371 5.011 4.640 0.000 0.000 0.324 139 D C 1.052 177.326 176.300 -0.044 0.000 1.523 139 D CA 0.274 54.252 54.000 -0.037 0.000 0.789 139 D CB 0.824 41.596 40.800 -0.046 0.000 1.171 139 D HN 0.340 nan 8.370 nan 0.000 0.447 140 A N -0.026 122.774 122.820 -0.033 0.000 1.902 140 A HA -0.125 4.195 4.320 0.000 0.000 0.217 140 A C 2.274 179.840 177.584 -0.029 0.000 1.181 140 A CA 1.165 53.189 52.037 -0.021 0.000 0.623 140 A CB -0.333 18.674 19.000 0.013 0.000 0.818 140 A HN 0.168 nan 8.150 nan 0.000 0.443 141 V N -0.051 119.834 119.914 -0.048 0.000 2.220 141 V HA -0.309 3.811 4.120 0.000 0.000 0.246 141 V C 3.097 179.157 176.094 -0.057 0.000 1.049 141 V CA 2.226 64.482 62.300 -0.073 0.000 1.003 141 V CB -1.393 30.375 31.823 -0.092 0.000 0.634 141 V HN 0.628 nan 8.190 nan 0.000 0.444 142 A N -0.760 122.021 122.820 -0.066 0.000 1.917 142 A HA -0.274 4.046 4.320 0.000 0.000 0.219 142 A C 2.184 179.694 177.584 -0.123 0.000 1.182 142 A CA 2.130 54.114 52.037 -0.088 0.000 0.633 142 A CB -0.518 18.423 19.000 -0.100 0.000 0.819 142 A HN 0.669 nan 8.150 nan 0.000 0.448 143 E N -0.390 119.744 120.200 -0.109 0.000 2.047 143 E HA -0.132 4.218 4.350 0.000 0.000 0.191 143 E C 2.016 178.612 176.600 -0.007 0.000 0.987 143 E CA 1.223 57.560 56.400 -0.105 0.000 0.799 143 E CB -0.316 29.389 29.700 0.009 0.000 0.752 143 E HN 0.705 nan 8.360 nan 0.000 0.449 144 I N 1.758 122.298 120.570 -0.049 0.000 2.208 144 I HA -0.291 3.879 4.170 0.000 0.000 0.245 144 I C 2.423 178.554 176.117 0.023 0.000 1.097 144 I CA 1.170 62.429 61.300 -0.068 0.000 1.363 144 I CB -0.477 37.555 38.000 0.054 0.000 1.051 144 I HN 0.118 nan 8.210 nan 0.000 0.413 145 N N 0.768 119.481 118.700 0.021 0.000 2.149 145 N HA -0.180 4.560 4.740 0.000 0.000 0.188 145 N C 1.810 177.352 175.510 0.053 0.000 1.019 145 N CA 1.711 54.779 53.050 0.031 0.000 0.857 145 N CB -0.068 38.414 38.487 -0.009 0.000 0.997 145 N HN 0.074 nan 8.380 nan 0.000 0.426 146 S N -0.379 115.318 115.700 -0.004 0.000 2.453 146 S HA 0.119 4.589 4.470 0.000 0.000 0.231 146 S C 1.669 176.387 174.600 0.196 0.000 1.005 146 S CA 0.154 58.348 58.200 -0.009 0.000 0.949 146 S CB -0.206 62.722 63.200 -0.452 0.000 0.774 146 S HN 0.347 nan 8.310 nan 0.000 0.510 147 L N -0.037 121.296 121.223 0.182 0.000 2.261 147 L HA -0.158 4.182 4.340 0.000 0.000 0.216 147 L C 2.109 179.027 176.870 0.080 0.000 1.114 147 L CA 1.220 56.104 54.840 0.073 0.000 0.777 147 L CB -0.452 41.556 42.059 -0.085 0.000 0.910 147 L HN 0.412 nan 8.230 nan 0.000 0.440 148 Y N 1.047 121.351 120.300 0.006 0.000 2.181 148 Y HA -0.285 4.265 4.550 -0.000 0.000 0.288 148 Y C 2.298 178.309 175.900 0.185 0.000 1.146 148 Y CA 1.767 59.926 58.100 0.098 0.000 1.164 148 Y CB -0.060 38.450 38.460 0.083 0.000 0.982 148 Y HN 0.242 nan 8.280 nan 0.000 0.515 149 D N -0.635 119.901 120.400 0.227 0.000 2.178 149 D HA -0.171 4.469 4.640 0.000 0.000 0.201 149 D C 2.368 178.684 176.300 0.027 0.000 0.980 149 D CA 1.474 55.563 54.000 0.148 0.000 0.842 149 D CB -0.361 40.566 40.800 0.212 0.000 0.948 149 D HN 0.322 nan 8.370 nan 0.000 0.472 150 V N 0.683 120.522 119.914 -0.125 0.000 2.358 150 V HA -0.255 3.865 4.120 0.000 0.000 0.246 150 V C 2.216 178.270 176.094 -0.067 0.000 1.047 150 V CA 1.218 63.323 62.300 -0.325 0.000 1.035 150 V CB -0.651 30.841 31.823 -0.551 0.000 0.658 150 V HN 0.145 nan 8.190 nan 0.000 0.452 151 Y N 0.761 121.006 120.300 -0.092 0.000 2.151 151 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 151 Y C 2.181 178.044 175.900 -0.061 0.000 1.166 151 Y CA 1.687 59.775 58.100 -0.021 0.000 1.163 151 Y CB -0.367 38.160 38.460 0.112 0.000 0.974 151 Y HN 0.159 nan 8.280 nan 0.000 0.511 152 L N -0.115 120.955 121.223 -0.256 0.000 2.083 152 L HA -0.221 4.119 4.340 0.000 0.000 0.209 152 L C 2.240 178.974 176.870 -0.226 0.000 1.083 152 L CA 1.832 56.492 54.840 -0.299 0.000 0.752 152 L CB -0.707 41.265 42.059 -0.145 0.000 0.899 152 L HN 0.251 nan 8.230 nan 0.000 0.433 153 D N -0.078 120.257 120.400 -0.109 0.000 2.097 153 D HA -0.157 4.483 4.640 0.000 0.000 0.195 153 D C 2.121 178.310 176.300 -0.184 0.000 0.989 153 D CA 1.104 55.064 54.000 -0.068 0.000 0.827 153 D CB 0.121 41.016 40.800 0.158 0.000 0.966 153 D HN 0.004 nan 8.370 nan 0.000 0.456 154 V N 0.389 120.199 119.914 -0.174 0.000 2.392 154 V HA -0.269 3.851 4.120 0.000 0.000 0.249 154 V C 2.536 178.516 176.094 -0.191 0.000 1.059 154 V CA 1.874 64.064 62.300 -0.183 0.000 1.051 154 V CB -0.672 31.126 31.823 -0.042 0.000 0.658 154 V HN 0.321 nan 8.190 nan 0.000 0.455 155 Q N -0.414 119.198 119.800 -0.313 0.000 2.084 155 Q HA -0.308 4.032 4.340 0.000 0.000 0.202 155 Q C 2.389 178.239 176.000 -0.249 0.000 0.978 155 Q CA 2.146 57.790 55.803 -0.265 0.000 0.844 155 Q CB -0.195 28.323 28.738 -0.367 0.000 0.898 155 Q HN 0.766 nan 8.270 nan 0.000 0.426 156 Q N 0.801 120.442 119.800 -0.265 0.000 2.084 156 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 156 Q C 1.703 177.454 176.000 -0.416 0.000 0.978 156 Q CA 1.367 57.002 55.803 -0.280 0.000 0.844 156 Q CB 0.201 28.823 28.738 -0.192 0.000 0.898 156 Q HN 0.147 nan 8.270 nan 0.000 0.426 157 K N -0.886 119.266 120.400 -0.413 0.000 2.044 157 K HA -0.072 4.248 4.320 0.000 0.000 0.204 157 K C 1.521 177.951 176.600 -0.282 0.000 1.045 157 K CA 0.960 56.974 56.287 -0.454 0.000 0.951 157 K CB 0.030 32.083 32.500 -0.745 0.000 0.738 157 K HN 0.359 nan 8.250 nan 0.000 0.443 158 W N 0.898 122.046 121.300 -0.253 0.000 3.278 158 W HA 0.118 4.778 4.660 -0.000 0.000 0.308 158 W C -0.185 176.307 176.519 -0.046 0.000 1.253 158 W CA -0.074 57.200 57.345 -0.120 0.000 1.759 158 W CB -0.732 28.709 29.460 -0.032 0.000 1.093 158 W HN 0.374 nan 8.180 nan 0.000 0.648 159 H N -0.995 118.162 119.070 0.146 0.000 2.690 159 H HA -0.209 4.347 4.556 0.000 0.000 0.309 159 H C -0.247 175.130 175.328 0.082 0.000 1.138 159 H CA 0.646 56.736 56.048 0.071 0.000 1.142 159 H CB -1.861 27.933 29.762 0.053 0.000 1.410 159 H HN -0.032 nan 8.280 nan 0.000 0.409 160 L N 0.259 121.584 121.223 0.171 0.000 2.322 160 L HA 0.386 4.726 4.340 0.000 0.000 0.281 160 L C 0.712 177.658 176.870 0.127 0.000 1.014 160 L CA -0.231 54.711 54.840 0.171 0.000 0.815 160 L CB 1.352 43.553 42.059 0.236 0.000 1.247 160 L HN 0.174 nan 8.230 nan 0.000 0.421 161 N N 1.364 120.156 118.700 0.154 0.000 2.368 161 N HA 0.079 4.819 4.740 0.000 0.000 0.178 161 N C -0.750 174.928 175.510 0.279 0.000 1.076 161 N CA 0.241 53.417 53.050 0.210 0.000 0.889 161 N CB 0.664 39.244 38.487 0.154 0.000 1.040 161 N HN 0.643 nan 8.380 nan 0.000 0.463 162 D N 1.867 122.401 120.400 0.224 0.000 2.422 162 D HA 0.183 4.823 4.640 0.000 0.000 0.227 162 D C -0.460 176.006 176.300 0.276 0.000 1.190 162 D CA 0.218 54.339 54.000 0.201 0.000 0.905 162 D CB 1.494 42.401 40.800 0.177 0.000 1.034 162 D HN -0.187 nan 8.370 nan 0.000 0.507 163 V N 3.122 123.187 119.914 0.251 0.000 2.623 163 V HA 0.279 4.399 4.120 0.000 0.000 0.304 163 V C 0.038 176.249 176.094 0.196 0.000 1.054 163 V CA -0.868 61.610 62.300 0.297 0.000 0.882 163 V CB 2.285 34.350 31.823 0.403 0.000 1.002 163 V HN 0.424 nan 8.190 nan 0.000 0.424 164 M N 5.402 125.132 119.600 0.217 0.000 2.180 164 M HA 0.677 5.157 4.480 0.000 0.000 0.358 164 M C -1.737 174.642 176.300 0.131 0.000 1.233 164 M CA -0.232 55.143 55.300 0.124 0.000 1.114 164 M CB 0.889 33.568 32.600 0.131 0.000 1.594 164 M HN 0.583 nan 8.290 nan 0.000 0.467 165 L N 7.144 128.400 121.223 0.057 0.000 2.385 165 L HA 0.736 5.076 4.340 0.000 0.000 0.273 165 L C -0.469 176.426 176.870 0.042 0.000 0.990 165 L CA -0.242 54.650 54.840 0.086 0.000 0.821 165 L CB 1.976 44.088 42.059 0.089 0.000 1.279 165 L HN 0.863 nan 8.230 nan 0.000 0.412 166 M N 1.227 120.885 119.600 0.095 0.000 2.833 166 M HA 0.955 5.435 4.480 0.000 0.000 0.270 166 M C -0.520 175.779 176.300 -0.002 0.000 1.209 166 M CA -0.412 54.797 55.300 -0.151 0.000 0.826 166 M CB 2.313 34.822 32.600 -0.151 0.000 1.657 166 M HN 0.664 nan 8.290 nan 0.000 0.492 167 G N 0.858 109.532 108.800 -0.209 0.000 2.369 167 G HA2 0.165 4.125 3.960 0.000 0.000 0.295 167 G HA3 0.165 4.125 3.960 0.000 0.000 0.295 167 G C -2.359 172.555 174.900 0.025 0.000 1.298 167 G CA -0.401 44.714 45.100 0.025 0.000 0.940 167 G HN 1.048 nan 8.290 nan 0.000 0.536 168 D N -0.021 120.475 120.400 0.160 0.000 2.374 168 D HA 0.473 5.113 4.640 0.000 0.000 0.240 168 D C 0.627 177.210 176.300 0.472 0.000 1.229 168 D CA -0.563 53.546 54.000 0.181 0.000 0.895 168 D CB -0.043 40.705 40.800 -0.087 0.000 1.046 168 D HN 0.152 nan 8.370 nan 0.000 0.498 169 F N 2.201 122.267 119.950 0.193 0.000 2.765 169 F HA 0.152 4.679 4.527 -0.000 0.000 0.302 169 F C 0.920 176.818 175.800 0.163 0.000 1.111 169 F CA -0.594 57.523 58.000 0.195 0.000 1.359 169 F CB -1.399 37.758 39.000 0.262 0.000 1.097 169 F HN 0.400 nan 8.300 nan 0.000 0.577 170 N N -0.048 118.832 118.700 0.299 0.000 2.707 170 N HA -0.222 4.518 4.740 0.000 0.000 0.253 170 N C 0.379 176.140 175.510 0.420 0.000 0.998 170 N CA 0.548 53.638 53.050 0.067 0.000 0.751 170 N CB -0.825 37.478 38.487 -0.306 0.000 0.920 170 N HN 0.241 nan 8.380 nan 0.000 0.539 171 A N -0.306 122.891 122.820 0.628 0.000 2.929 171 A HA 0.354 4.674 4.320 0.000 0.000 0.279 171 A C 0.216 178.117 177.584 0.528 0.000 1.418 171 A CA 0.083 52.459 52.037 0.565 0.000 1.035 171 A CB 0.256 19.727 19.000 0.785 0.000 1.047 171 A HN 0.391 nan 8.150 nan 0.000 0.609 172 D N -2.642 118.084 120.400 0.544 0.000 2.692 172 D HA 0.507 5.147 4.640 0.000 0.000 0.303 172 D C 0.590 177.058 176.300 0.280 0.000 1.278 172 D CA 0.405 54.599 54.000 0.323 0.000 0.852 172 D CB 0.851 41.725 40.800 0.125 0.000 1.375 172 D HN 0.212 nan 8.370 nan 0.000 0.453 173 c N -0.860 117.797 118.600 0.094 0.000 0.168 173 c HA -0.267 4.303 4.570 0.000 0.000 0.017 173 c C 2.409 176.480 174.090 -0.032 0.000 0.171 173 c CA 0.962 57.301 56.329 0.018 0.000 0.499 173 c CB -1.922 40.581 42.510 -0.012 0.000 3.212 173 c HN 0.712 nan 8.230 nan 0.000 1.118 174 S N -0.678 114.921 115.700 -0.168 0.000 2.383 174 S HA -0.137 4.333 4.470 0.000 0.000 0.229 174 S C 1.258 175.671 174.600 -0.311 0.000 1.030 174 S CA 2.471 60.465 58.200 -0.342 0.000 1.002 174 S CB -0.360 62.461 63.200 -0.633 0.000 0.829 174 S HN 0.565 nan 8.310 nan 0.000 0.467 175 Y N 0.124 120.477 120.300 0.090 0.000 2.420 175 Y HA 0.327 4.877 4.550 0.000 0.000 0.292 175 Y C 0.445 176.320 175.900 -0.042 0.000 1.119 175 Y CA -0.074 58.047 58.100 0.034 0.000 1.229 175 Y CB 0.268 38.761 38.460 0.055 0.000 1.026 175 Y HN -0.027 nan 8.280 nan 0.000 0.554 176 V N 1.125 121.062 119.914 0.039 0.000 2.559 176 V HA 0.218 4.338 4.120 0.000 0.000 0.289 176 V C -0.177 175.751 176.094 -0.277 0.000 1.036 176 V CA -1.014 61.148 62.300 -0.231 0.000 0.887 176 V CB 1.254 32.802 31.823 -0.457 0.000 1.022 176 V HN 0.213 nan 8.190 nan 0.000 0.442 177 T N 0.997 115.399 114.554 -0.253 0.000 2.847 177 T HA 0.310 4.660 4.350 0.000 0.000 0.279 177 T C 1.424 176.002 174.700 -0.202 0.000 0.984 177 T CA 0.082 62.087 62.100 -0.157 0.000 0.988 177 T CB 1.404 70.215 68.868 -0.095 0.000 1.040 177 T HN 0.448 nan 8.240 nan 0.000 0.528 178 S N 1.258 116.955 115.700 -0.005 0.000 2.374 178 S HA -0.183 4.287 4.470 0.000 0.000 0.227 178 S C 2.379 177.039 174.600 0.100 0.000 1.037 178 S CA 1.561 59.859 58.200 0.163 0.000 1.024 178 S CB -0.894 62.391 63.200 0.142 0.000 0.861 178 S HN 0.977 nan 8.310 nan 0.000 0.456 179 S N 1.454 117.160 115.700 0.009 0.000 2.442 179 S HA -0.110 4.360 4.470 0.000 0.000 0.236 179 S C 1.637 176.220 174.600 -0.029 0.000 1.007 179 S CA 0.842 59.043 58.200 0.002 0.000 0.965 179 S CB -0.390 62.802 63.200 -0.013 0.000 0.773 179 S HN 0.557 nan 8.310 nan 0.000 0.504 180 Q N -0.736 118.988 119.800 -0.126 0.000 2.408 180 Q HA 0.187 4.527 4.340 0.000 0.000 0.205 180 Q C 1.269 177.164 176.000 -0.175 0.000 0.919 180 Q CA 0.345 56.040 55.803 -0.181 0.000 0.932 180 Q CB -0.157 28.418 28.738 -0.272 0.000 1.058 180 Q HN 0.758 nan 8.270 nan 0.000 0.517 181 W N 0.705 121.974 121.300 -0.052 0.000 2.350 181 W HA -0.218 4.442 4.660 -0.000 0.000 0.289 181 W C 2.490 178.959 176.519 -0.084 0.000 1.215 181 W CA 1.144 58.433 57.345 -0.094 0.000 1.236 181 W CB -0.027 29.354 29.460 -0.132 0.000 1.130 181 W HN 0.173 nan 8.180 nan 0.000 0.541 182 S N -1.356 114.438 115.700 0.156 0.000 2.507 182 S HA -0.081 4.389 4.470 0.000 0.000 0.235 182 S C 1.367 175.991 174.600 0.039 0.000 0.988 182 S CA 1.219 59.466 58.200 0.078 0.000 0.944 182 S CB -0.418 62.811 63.200 0.048 0.000 0.762 182 S HN 0.050 nan 8.310 nan 0.000 0.526 183 S N 0.894 116.607 115.700 0.022 0.000 2.605 183 S HA 0.415 4.885 4.470 0.000 0.000 0.217 183 S C 0.196 174.797 174.600 0.001 0.000 0.958 183 S CA -0.241 57.956 58.200 -0.007 0.000 0.919 183 S CB -0.271 62.910 63.200 -0.032 0.000 0.780 183 S HN 0.531 nan 8.310 nan 0.000 0.507 184 I N 1.672 122.270 120.570 0.045 0.000 2.405 184 I HA 0.333 4.503 4.170 0.000 0.000 0.280 184 I C 0.965 177.112 176.117 0.050 0.000 1.027 184 I CA -0.554 60.791 61.300 0.075 0.000 1.161 184 I CB 1.380 39.492 38.000 0.187 0.000 1.300 184 I HN -0.089 nan 8.210 nan 0.000 0.463 185 R N 2.628 123.094 120.500 -0.057 0.000 2.170 185 R HA -0.179 4.161 4.340 0.000 0.000 0.242 185 R C 1.863 178.140 176.300 -0.037 0.000 1.145 185 R CA 1.255 57.236 56.100 -0.199 0.000 0.984 185 R CB -0.072 29.820 30.300 -0.679 0.000 0.869 185 R HN 0.538 nan 8.270 nan 0.000 0.455 186 L N 0.017 121.259 121.223 0.031 0.000 2.291 186 L HA -0.081 4.259 4.340 0.000 0.000 0.214 186 L C 2.113 179.185 176.870 0.337 0.000 1.120 186 L CA 1.511 56.289 54.840 -0.103 0.000 0.799 186 L CB -0.034 42.042 42.059 0.028 0.000 0.925 186 L HN -0.065 nan 8.230 nan 0.000 0.446 187 R N -1.636 119.030 120.500 0.277 0.000 2.167 187 R HA 0.038 4.378 4.340 0.000 0.000 0.201 187 R C 2.153 178.465 176.300 0.020 0.000 1.024 187 R CA 1.351 57.454 56.100 0.004 0.000 1.053 187 R CB -0.396 29.688 30.300 -0.361 0.000 0.987 187 R HN 0.411 nan 8.270 nan 0.000 0.493 188 T N -2.380 112.215 114.554 0.068 0.000 3.043 188 T HA 0.114 4.464 4.350 0.000 0.000 0.263 188 T C 1.008 175.777 174.700 0.115 0.000 1.094 188 T CA 0.288 62.420 62.100 0.054 0.000 1.127 188 T CB -0.158 68.729 68.868 0.033 0.000 0.905 188 T HN 0.062 nan 8.240 nan 0.000 0.490 189 S N 1.612 117.446 115.700 0.223 0.000 2.564 189 S HA 0.289 4.759 4.470 0.000 0.000 0.278 189 S C 1.552 176.331 174.600 0.297 0.000 1.333 189 S CA -0.103 58.286 58.200 0.315 0.000 1.048 189 S CB 0.805 64.350 63.200 0.574 0.000 0.900 189 S HN 0.581 nan 8.310 nan 0.000 0.505 190 S N 3.013 118.816 115.700 0.171 0.000 2.489 190 S HA -0.054 4.416 4.470 0.000 0.000 0.228 190 S C 1.553 176.164 174.600 0.018 0.000 0.995 190 S CA 0.958 59.216 58.200 0.097 0.000 0.934 190 S CB -0.641 62.595 63.200 0.059 0.000 0.771 190 S HN 0.757 nan 8.310 nan 0.000 0.522 191 T N 1.683 116.183 114.554 -0.090 0.000 2.881 191 T HA 0.127 4.477 4.350 0.000 0.000 0.270 191 T C -0.079 174.246 174.700 -0.624 0.000 1.068 191 T CA 0.799 62.618 62.100 -0.467 0.000 1.131 191 T CB -0.436 67.968 68.868 -0.775 0.000 0.871 191 T HN 0.497 nan 8.240 nan 0.000 0.479 192 F N 1.558 121.527 119.950 0.031 0.000 2.427 192 F HA 0.483 5.010 4.527 -0.000 0.000 0.346 192 F C 0.293 176.162 175.800 0.115 0.000 1.120 192 F CA -1.368 56.642 58.000 0.018 0.000 1.033 192 F CB 0.926 39.952 39.000 0.044 0.000 1.126 192 F HN -0.179 nan 8.300 nan 0.000 0.462 193 Q N 2.330 122.237 119.800 0.180 0.000 2.278 193 Q HA 0.245 4.585 4.340 0.000 0.000 0.257 193 Q C -1.492 174.600 176.000 0.154 0.000 0.928 193 Q CA -0.565 55.348 55.803 0.184 0.000 0.932 193 Q CB 1.317 30.102 28.738 0.079 0.000 1.221 193 Q HN 0.579 nan 8.270 nan 0.000 0.434 194 W N 4.088 125.398 121.300 0.016 0.000 2.311 194 W HA 0.255 4.915 4.660 0.000 0.000 0.317 194 W C 0.469 176.969 176.519 -0.031 0.000 1.065 194 W CA -0.362 56.977 57.345 -0.010 0.000 1.364 194 W CB 0.423 29.847 29.460 -0.060 0.000 1.233 194 W HN 0.679 nan 8.180 nan 0.000 0.409 195 L N 3.500 124.765 121.223 0.070 0.000 2.095 195 L HA -0.013 4.327 4.340 0.000 0.000 0.204 195 L C 0.990 177.886 176.870 0.043 0.000 1.080 195 L CA 0.627 55.486 54.840 0.032 0.000 0.759 195 L CB -0.310 41.733 42.059 -0.027 0.000 0.914 195 L HN 0.179 nan 8.230 nan 0.000 0.439 196 I N 2.045 122.645 120.570 0.050 0.000 2.471 196 I HA 0.143 4.313 4.170 0.000 0.000 0.286 196 I C -1.748 174.429 176.117 0.101 0.000 1.079 196 I CA -1.977 59.360 61.300 0.061 0.000 1.398 196 I CB 0.186 38.215 38.000 0.049 0.000 1.403 196 I HN -0.068 nan 8.210 nan 0.000 0.530 197 P HA 0.195 nan 4.420 nan 0.000 0.279 197 P C 0.084 177.404 177.300 0.033 0.000 1.282 197 P CA -0.247 62.872 63.100 0.031 0.000 0.788 197 P CB 1.265 32.969 31.700 0.007 0.000 1.139 198 D N -0.886 119.504 120.400 -0.016 0.000 2.234 198 D HA -0.087 4.553 4.640 0.000 0.000 0.205 198 D C 1.671 177.988 176.300 0.029 0.000 0.962 198 D CA 1.316 55.322 54.000 0.010 0.000 0.855 198 D CB -0.339 40.433 40.800 -0.046 0.000 0.951 198 D HN 0.387 nan 8.370 nan 0.000 0.500 199 S N -0.324 115.381 115.700 0.008 0.000 2.603 199 S HA 0.310 4.780 4.470 0.000 0.000 0.220 199 S C 0.946 175.550 174.600 0.006 0.000 0.967 199 S CA -0.372 57.830 58.200 0.004 0.000 0.920 199 S CB 0.046 63.242 63.200 -0.006 0.000 0.773 199 S HN 0.171 nan 8.310 nan 0.000 0.529 200 A N 1.691 124.523 122.820 0.020 0.000 2.371 200 A HA 0.502 4.822 4.320 0.000 0.000 0.257 200 A C -0.130 177.468 177.584 0.024 0.000 1.089 200 A CA -0.390 51.662 52.037 0.025 0.000 0.794 200 A CB 0.217 19.241 19.000 0.040 0.000 1.029 200 A HN 0.375 nan 8.150 nan 0.000 0.488 201 D N 0.832 121.252 120.400 0.034 0.000 2.460 201 D HA 0.347 4.987 4.640 0.000 0.000 0.232 201 D C 0.793 177.177 176.300 0.141 0.000 1.079 201 D CA 0.223 54.247 54.000 0.040 0.000 0.864 201 D CB 0.717 41.538 40.800 0.035 0.000 1.048 201 D HN 0.403 nan 8.370 nan 0.000 0.523 202 T N -0.071 114.551 114.554 0.112 0.000 3.134 202 T HA 0.179 4.529 4.350 0.000 0.000 0.260 202 T C 0.616 175.339 174.700 0.038 0.000 1.027 202 T CA -0.239 61.989 62.100 0.214 0.000 0.913 202 T CB -0.335 68.666 68.868 0.222 0.000 1.046 202 T HN 0.346 nan 8.240 nan 0.000 0.553 203 T N -1.285 113.154 114.554 -0.192 0.000 2.823 203 T HA 0.749 5.099 4.350 0.000 0.000 0.279 203 T C 1.239 175.440 174.700 -0.831 0.000 0.998 203 T CA -0.365 61.464 62.100 -0.451 0.000 0.994 203 T CB 1.733 70.439 68.868 -0.270 0.000 0.960 203 T HN 0.091 nan 8.240 nan 0.000 0.448 204 A N 2.856 125.110 122.820 -0.943 0.000 2.167 204 A HA 0.246 4.566 4.320 0.000 0.000 0.214 204 A C 1.547 178.921 177.584 -0.350 0.000 1.151 204 A CA 0.791 52.320 52.037 -0.847 0.000 0.735 204 A CB -1.014 17.639 19.000 -0.578 0.000 0.802 204 A HN 1.060 nan 8.150 nan 0.000 0.467 205 T N -2.560 111.835 114.554 -0.264 0.000 2.814 205 T HA 0.313 4.663 4.350 0.000 0.000 0.284 205 T C 1.077 175.715 174.700 -0.103 0.000 0.998 205 T CA 0.238 62.256 62.100 -0.136 0.000 0.935 205 T CB 0.779 69.591 68.868 -0.094 0.000 1.167 205 T HN 0.480 nan 8.240 nan 0.000 0.545 206 S N -0.794 114.868 115.700 -0.063 0.000 2.701 206 S HA 0.133 4.603 4.470 0.000 0.000 0.220 206 S C 0.875 175.446 174.600 -0.048 0.000 0.954 206 S CA -0.231 57.940 58.200 -0.048 0.000 0.936 206 S CB -1.460 61.720 63.200 -0.033 0.000 0.777 206 S HN 1.043 nan 8.310 nan 0.000 0.518 207 T N 0.566 115.085 114.554 -0.059 0.000 2.909 207 T HA 0.419 4.769 4.350 0.000 0.000 0.289 207 T C -0.407 174.240 174.700 -0.089 0.000 1.005 207 T CA -0.837 61.226 62.100 -0.062 0.000 1.084 207 T CB 0.939 69.781 68.868 -0.044 0.000 0.975 207 T HN 0.162 nan 8.240 nan 0.000 0.509 208 N N 1.525 120.171 118.700 -0.089 0.000 2.609 208 N HA 0.393 5.133 4.740 0.000 0.000 0.234 208 N C -1.647 173.777 175.510 -0.143 0.000 1.001 208 N CA -0.595 52.401 53.050 -0.090 0.000 0.926 208 N CB -0.274 38.179 38.487 -0.056 0.000 1.130 208 N HN 0.740 nan 8.380 nan 0.000 0.510 209 c N 1.794 120.263 118.600 -0.219 0.000 2.686 209 c HA 0.690 5.260 4.570 0.000 0.000 0.318 209 c C 0.584 174.505 174.090 -0.282 0.000 1.160 209 c CA -1.087 55.004 56.329 -0.397 0.000 1.396 209 c CB 1.031 42.947 42.510 -0.990 0.000 1.924 209 c HN 0.747 nan 8.230 nan 0.000 0.471 210 A N 1.614 124.352 122.820 -0.137 0.000 3.202 210 A HA 0.362 4.682 4.320 0.000 0.000 0.258 210 A C 0.418 178.134 177.584 0.219 0.000 1.572 210 A CA 0.093 52.167 52.037 0.062 0.000 1.241 210 A CB -0.496 18.581 19.000 0.129 0.000 1.127 210 A HN 0.887 nan 8.150 nan 0.000 0.648 211 Y N 0.442 120.882 120.300 0.234 0.000 2.263 211 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 211 Y C 0.618 176.663 175.900 0.242 0.000 1.130 211 Y CA 0.109 58.379 58.100 0.283 0.000 1.179 211 Y CB 0.003 38.660 38.460 0.330 0.000 0.998 211 Y HN 0.427 nan 8.280 nan 0.000 0.532 212 D N 1.731 122.335 120.400 0.340 0.000 2.249 212 D HA 0.258 4.898 4.640 0.000 0.000 0.246 212 D C 0.108 176.397 176.300 -0.018 0.000 1.114 212 D CA -0.039 54.043 54.000 0.136 0.000 0.854 212 D CB 1.439 42.336 40.800 0.160 0.000 1.132 212 D HN 0.018 nan 8.370 nan 0.000 0.461 213 R N 1.605 121.912 120.500 -0.321 0.000 2.888 213 R HA 0.655 4.995 4.340 0.000 0.000 0.266 213 R C -0.425 175.579 176.300 -0.494 0.000 1.020 213 R CA -0.903 54.976 56.100 -0.368 0.000 0.963 213 R CB 1.907 32.026 30.300 -0.303 0.000 1.197 213 R HN 0.409 nan 8.270 nan 0.000 0.481 214 I N 1.185 121.558 120.570 -0.328 0.000 2.478 214 I HA 0.350 4.520 4.170 0.000 0.000 0.287 214 I C -0.757 175.175 176.117 -0.308 0.000 1.042 214 I CA -0.893 60.236 61.300 -0.284 0.000 1.067 214 I CB 2.273 40.175 38.000 -0.163 0.000 1.233 214 I HN 0.053 nan 8.210 nan 0.000 0.431 215 V N 6.483 126.190 119.914 -0.346 0.000 2.656 215 V HA 0.636 4.756 4.120 0.000 0.000 0.307 215 V C -0.338 175.659 176.094 -0.161 0.000 1.051 215 V CA -0.799 61.253 62.300 -0.413 0.000 0.893 215 V CB 2.243 33.630 31.823 -0.727 0.000 0.999 215 V HN 0.494 nan 8.190 nan 0.000 0.426 216 V N 1.025 120.883 119.914 -0.094 0.000 2.709 216 V HA 1.063 5.183 4.120 0.000 0.000 0.308 216 V C -0.234 175.842 176.094 -0.031 0.000 1.062 216 V CA -0.741 61.536 62.300 -0.037 0.000 0.901 216 V CB 1.509 33.295 31.823 -0.061 0.000 1.003 216 V HN 1.254 nan 8.190 nan 0.000 0.425 217 A N 2.338 125.117 122.820 -0.069 0.000 2.435 217 A HA 1.059 5.379 4.320 0.000 0.000 0.304 217 A C 0.238 177.780 177.584 -0.071 0.000 1.064 217 A CA -0.415 51.494 52.037 -0.214 0.000 0.727 217 A CB 1.472 20.088 19.000 -0.641 0.000 1.284 217 A HN 2.886 nan 8.150 nan 0.000 0.415 218 G N 0.544 109.303 108.800 -0.068 0.000 3.338 218 G HA2 0.172 4.132 3.960 0.000 0.000 0.686 218 G HA3 0.172 4.132 3.960 0.000 0.000 0.686 218 G C 0.518 175.416 174.900 -0.002 0.000 1.053 218 G CA 0.071 45.177 45.100 0.010 0.000 0.852 218 G HN 1.361 nan 8.290 nan 0.000 0.545 219 S N 1.373 117.074 115.700 0.000 0.000 2.381 219 S HA -0.220 4.250 4.470 0.000 0.000 0.230 219 S C 2.672 177.269 174.600 -0.005 0.000 1.052 219 S CA 1.891 60.089 58.200 -0.004 0.000 1.068 219 S CB -0.268 62.935 63.200 0.004 0.000 0.918 219 S HN 0.604 nan 8.310 nan 0.000 0.448 220 L N 0.300 121.528 121.223 0.008 0.000 2.017 220 L HA -0.112 4.228 4.340 0.000 0.000 0.208 220 L C 2.457 179.311 176.870 -0.027 0.000 1.073 220 L CA 1.014 55.856 54.840 0.003 0.000 0.745 220 L CB -0.591 41.484 42.059 0.027 0.000 0.894 220 L HN 0.285 nan 8.230 nan 0.000 0.432 221 L N -0.301 120.900 121.223 -0.037 0.000 2.131 221 L HA -0.208 4.132 4.340 0.000 0.000 0.210 221 L C 2.542 179.351 176.870 -0.103 0.000 1.092 221 L CA 1.649 56.423 54.840 -0.109 0.000 0.759 221 L CB -0.460 41.537 42.059 -0.103 0.000 0.903 221 L HN 0.236 nan 8.230 nan 0.000 0.435 222 Q N -0.979 118.784 119.800 -0.062 0.000 2.079 222 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 222 Q C 2.291 178.262 176.000 -0.049 0.000 0.974 222 Q CA 1.800 57.572 55.803 -0.053 0.000 0.840 222 Q CB -0.220 28.496 28.738 -0.037 0.000 0.898 222 Q HN 0.746 nan 8.270 nan 0.000 0.430 223 S N -0.313 115.362 115.700 -0.041 0.000 2.447 223 S HA -0.056 4.414 4.470 0.000 0.000 0.233 223 S C 1.917 176.490 174.600 -0.045 0.000 1.006 223 S CA 1.159 59.339 58.200 -0.034 0.000 0.957 223 S CB -0.047 63.139 63.200 -0.023 0.000 0.773 223 S HN 0.121 nan 8.310 nan 0.000 0.507 224 S N 0.997 116.657 115.700 -0.067 0.000 2.436 224 S HA 0.181 4.651 4.470 0.000 0.000 0.228 224 S C 0.656 175.206 174.600 -0.084 0.000 1.014 224 S CA 0.134 58.285 58.200 -0.081 0.000 0.950 224 S CB -0.343 62.784 63.200 -0.122 0.000 0.784 224 S HN 0.410 nan 8.310 nan 0.000 0.504 225 V N 3.882 123.744 119.914 -0.087 0.000 2.509 225 V HA -0.013 4.107 4.120 0.000 0.000 0.297 225 V C 0.226 176.289 176.094 -0.053 0.000 1.014 225 V CA -0.078 62.176 62.300 -0.076 0.000 1.127 225 V CB 0.133 31.915 31.823 -0.068 0.000 0.925 225 V HN 0.164 nan 8.190 nan 0.000 0.480 226 V N 9.568 129.453 119.914 -0.049 0.000 2.425 226 V HA 0.109 4.229 4.120 0.000 0.000 0.276 226 V C -1.596 174.481 176.094 -0.029 0.000 1.017 226 V CA -1.341 60.937 62.300 -0.035 0.000 1.062 226 V CB 0.183 31.986 31.823 -0.033 0.000 0.997 226 V HN 0.778 nan 8.190 nan 0.000 0.476 227 P HA 0.080 nan 4.420 nan 0.000 0.265 227 P C 1.046 178.336 177.300 -0.016 0.000 1.187 227 P CA 1.170 64.259 63.100 -0.019 0.000 0.766 227 P CB 0.610 32.301 31.700 -0.015 0.000 0.820 228 G N 2.283 111.074 108.800 -0.014 0.000 2.175 228 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 228 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 228 G C 0.976 175.868 174.900 -0.012 0.000 0.979 228 G CA 0.701 45.794 45.100 -0.012 0.000 0.663 228 G HN 0.704 nan 8.290 nan 0.000 0.533 229 S N -0.948 114.743 115.700 -0.016 0.000 2.503 229 S HA 0.638 5.108 4.470 0.000 0.000 0.217 229 S C 1.395 175.987 174.600 -0.014 0.000 0.999 229 S CA 1.228 59.419 58.200 -0.015 0.000 0.914 229 S CB 0.332 63.519 63.200 -0.021 0.000 0.782 229 S HN 1.835 nan 8.310 nan 0.000 0.520 230 A N 1.408 124.217 122.820 -0.017 0.000 2.450 230 A HA 0.771 5.091 4.320 0.000 0.000 0.255 230 A C 0.343 177.924 177.584 -0.005 0.000 1.096 230 A CA 0.155 52.182 52.037 -0.018 0.000 0.778 230 A CB -0.226 18.762 19.000 -0.020 0.000 1.031 230 A HN 1.556 nan 8.150 nan 0.000 0.494 231 A N 3.518 126.339 122.820 0.001 0.000 2.549 231 A HA 0.640 4.960 4.320 0.000 0.000 0.297 231 A C -3.405 174.197 177.584 0.030 0.000 0.983 231 A CA -0.998 51.047 52.037 0.013 0.000 0.654 231 A CB 0.221 19.227 19.000 0.010 0.000 1.319 231 A HN 0.534 nan 8.150 nan 0.000 0.428 232 P HA 0.528 nan 4.420 nan 0.000 0.277 232 P C -0.961 176.359 177.300 0.034 0.000 1.240 232 P CA -0.091 63.038 63.100 0.048 0.000 0.798 232 P CB 0.331 32.054 31.700 0.039 0.000 0.979 233 F N 2.224 122.088 119.950 -0.143 0.000 2.325 233 F HA 0.282 4.809 4.527 -0.000 0.000 0.369 233 F C -0.237 175.294 175.800 -0.447 0.000 1.095 233 F CA -1.375 56.508 58.000 -0.194 0.000 1.082 233 F CB 0.143 39.118 39.000 -0.041 0.000 1.289 233 F HN 0.108 nan 8.300 nan 0.000 0.462 234 D N 6.332 126.078 120.400 -1.090 0.000 2.435 234 D HA 0.027 4.667 4.640 0.000 0.000 0.230 234 D C 0.990 176.493 176.300 -1.328 0.000 1.215 234 D CA -0.303 52.788 54.000 -1.516 0.000 0.947 234 D CB -0.159 39.999 40.800 -1.070 0.000 1.048 234 D HN 0.449 nan 8.370 nan 0.000 0.512 235 F N 1.813 121.068 119.950 -1.159 0.000 2.407 235 F HA -0.028 4.499 4.527 0.000 0.000 0.299 235 F C 2.111 177.555 175.800 -0.593 0.000 1.097 235 F CA 0.192 57.542 58.000 -1.084 0.000 1.422 235 F CB -0.638 37.959 39.000 -0.671 0.000 1.067 235 F HN 0.315 nan 8.300 nan 0.000 0.539 236 Q N 1.392 120.876 119.800 -0.527 0.000 2.002 236 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 236 Q C 2.427 178.302 176.000 -0.209 0.000 0.988 236 Q CA 2.112 57.765 55.803 -0.250 0.000 0.843 236 Q CB -0.403 28.200 28.738 -0.226 0.000 0.908 236 Q HN 0.520 nan 8.270 nan 0.000 0.420 237 A N 0.696 123.340 122.820 -0.294 0.000 1.841 237 A HA -0.086 4.234 4.320 0.000 0.000 0.214 237 A C 2.364 179.830 177.584 -0.197 0.000 1.195 237 A CA 1.743 53.652 52.037 -0.212 0.000 0.611 237 A CB -1.350 17.514 19.000 -0.228 0.000 0.835 237 A HN 0.589 nan 8.150 nan 0.000 0.443 238 A N -1.235 121.378 122.820 -0.344 0.000 1.929 238 A HA -0.232 4.088 4.320 0.000 0.000 0.221 238 A C 1.892 179.402 177.584 -0.123 0.000 1.211 238 A CA 2.259 54.102 52.037 -0.322 0.000 0.657 238 A CB -0.881 17.719 19.000 -0.668 0.000 0.827 238 A HN 0.678 nan 8.150 nan 0.000 0.462 239 Y N -1.393 118.907 120.300 -0.001 0.000 2.458 239 Y HA 0.415 4.965 4.550 0.000 0.000 0.256 239 Y C 1.664 177.582 175.900 0.030 0.000 1.159 239 Y CA -0.569 57.561 58.100 0.050 0.000 1.261 239 Y CB -0.602 37.895 38.460 0.061 0.000 1.119 239 Y HN 0.520 nan 8.280 nan 0.000 0.524 240 G N 1.334 110.196 108.800 0.104 0.000 2.298 240 G HA2 -0.262 3.698 3.960 0.000 0.000 0.287 240 G HA3 -0.262 3.698 3.960 0.000 0.000 0.287 240 G C -0.220 174.716 174.900 0.060 0.000 1.075 240 G CA 0.010 45.147 45.100 0.062 0.000 0.960 240 G HN 0.272 nan 8.290 nan 0.000 0.502 241 L N 0.266 121.508 121.223 0.031 0.000 2.416 241 L HA 0.665 5.005 4.340 0.000 0.000 0.262 241 L C 1.475 178.354 176.870 0.016 0.000 1.093 241 L CA -0.350 54.505 54.840 0.025 0.000 0.801 241 L CB 1.360 43.417 42.059 -0.003 0.000 1.191 241 L HN 0.507 nan 8.230 nan 0.000 0.459 242 S N -0.509 115.207 115.700 0.027 0.000 2.614 242 S HA 0.095 4.565 4.470 0.000 0.000 0.265 242 S C 0.646 175.255 174.600 0.015 0.000 1.303 242 S CA -0.395 57.817 58.200 0.020 0.000 1.000 242 S CB 0.905 64.124 63.200 0.032 0.000 0.935 242 S HN 0.705 nan 8.310 nan 0.000 0.551 243 N N 0.799 119.502 118.700 0.006 0.000 2.069 243 N HA -0.167 4.573 4.740 0.000 0.000 0.191 243 N C 1.470 176.993 175.510 0.021 0.000 1.031 243 N CA 1.718 54.769 53.050 0.002 0.000 0.852 243 N CB -0.202 38.282 38.487 -0.006 0.000 1.018 243 N HN 0.753 nan 8.380 nan 0.000 0.423 244 E N 0.193 120.409 120.200 0.028 0.000 2.097 244 E HA -0.242 4.108 4.350 0.000 0.000 0.196 244 E C 1.748 178.385 176.600 0.061 0.000 1.000 244 E CA 1.231 57.655 56.400 0.041 0.000 0.804 244 E CB -0.151 29.572 29.700 0.038 0.000 0.740 244 E HN 0.401 nan 8.360 nan 0.000 0.454 245 M N 0.358 119.997 119.600 0.065 0.000 2.098 245 M HA 0.043 4.523 4.480 0.000 0.000 0.262 245 M C 2.081 178.445 176.300 0.107 0.000 1.072 245 M CA 1.850 57.201 55.300 0.085 0.000 1.133 245 M CB -0.515 32.129 32.600 0.075 0.000 1.344 245 M HN 0.084 nan 8.290 nan 0.000 0.414 246 A N -0.105 122.777 122.820 0.104 0.000 1.948 246 A HA -0.181 4.139 4.320 0.000 0.000 0.220 246 A C 2.152 179.883 177.584 0.245 0.000 1.177 246 A CA 1.932 54.096 52.037 0.213 0.000 0.636 246 A CB -1.194 17.837 19.000 0.053 0.000 0.815 246 A HN 0.554 nan 8.150 nan 0.000 0.449 247 L N -0.841 120.456 121.223 0.124 0.000 2.093 247 L HA 0.005 4.345 4.340 0.000 0.000 0.208 247 L C 2.657 179.605 176.870 0.129 0.000 1.085 247 L CA 1.791 56.690 54.840 0.098 0.000 0.755 247 L CB -0.414 41.675 42.059 0.050 0.000 0.904 247 L HN 0.343 nan 8.230 nan 0.000 0.435 248 A N -1.471 121.424 122.820 0.126 0.000 2.238 248 A HA 0.056 4.376 4.320 0.000 0.000 0.208 248 A C 2.087 179.756 177.584 0.143 0.000 1.177 248 A CA 0.668 52.776 52.037 0.118 0.000 0.804 248 A CB -0.629 18.431 19.000 0.100 0.000 0.823 248 A HN 0.446 nan 8.150 nan 0.000 0.482 249 I N -1.749 118.936 120.570 0.191 0.000 2.400 249 I HA 0.037 4.207 4.170 0.000 0.000 0.248 249 I C 1.097 177.336 176.117 0.202 0.000 1.109 249 I CA 1.103 62.513 61.300 0.184 0.000 1.425 249 I CB 0.238 38.322 38.000 0.139 0.000 1.094 249 I HN 0.327 nan 8.210 nan 0.000 0.425 250 S N -0.551 115.330 115.700 0.302 0.000 2.688 250 S HA 0.086 4.556 4.470 0.000 0.000 0.266 250 S C -1.379 173.384 174.600 0.272 0.000 1.061 250 S CA -0.367 58.018 58.200 0.308 0.000 0.844 250 S CB 0.728 64.193 63.200 0.442 0.000 1.103 250 S HN 0.313 nan 8.310 nan 0.000 0.471 251 D N 0.034 120.559 120.400 0.208 0.000 2.395 251 D HA 0.246 4.886 4.640 0.000 0.000 0.213 251 D C 0.161 176.338 176.300 -0.204 0.000 1.110 251 D CA 0.229 54.229 54.000 0.000 0.000 0.835 251 D CB -0.204 40.578 40.800 -0.029 0.000 0.965 251 D HN 0.507 nan 8.370 nan 0.000 0.505 252 H N -0.293 118.836 119.070 0.098 0.000 2.622 252 H HA 0.265 4.821 4.556 -0.000 0.000 0.363 252 H C -0.681 174.771 175.328 0.207 0.000 1.151 252 H CA -0.683 55.407 56.048 0.070 0.000 1.184 252 H CB 1.300 31.185 29.762 0.205 0.000 1.643 252 H HN -0.102 nan 8.280 nan 0.000 0.531 253 Y N 0.976 121.436 120.300 0.266 0.000 2.301 253 Y HA 0.175 4.725 4.550 -0.000 0.000 0.325 253 Y C -1.895 174.046 175.900 0.067 0.000 1.203 253 Y CA -2.848 55.328 58.100 0.126 0.000 1.255 253 Y CB -0.064 38.361 38.460 -0.059 0.000 1.232 253 Y HN 0.389 nan 8.280 nan 0.000 0.501 254 P HA 0.011 nan 4.420 nan 0.000 0.266 254 P C -0.881 176.443 177.300 0.041 0.000 1.195 254 P CA -0.078 62.937 63.100 -0.141 0.000 0.768 254 P CB 0.353 31.894 31.700 -0.264 0.000 0.838 255 V N 0.387 120.299 119.914 -0.004 0.000 2.439 255 V HA 0.566 4.686 4.120 0.000 0.000 0.282 255 V C 0.108 176.134 176.094 -0.112 0.000 1.039 255 V CA -0.630 61.656 62.300 -0.023 0.000 0.913 255 V CB 0.974 32.780 31.823 -0.029 0.000 0.983 255 V HN 0.643 nan 8.190 nan 0.000 0.460 256 E N 3.452 123.607 120.200 -0.074 0.000 2.320 256 E HA 0.859 5.209 4.350 0.000 0.000 0.264 256 E C -1.514 175.052 176.600 -0.057 0.000 0.923 256 E CA -1.066 55.269 56.400 -0.109 0.000 0.796 256 E CB 2.742 32.428 29.700 -0.024 0.000 1.262 256 E HN 0.701 nan 8.360 nan 0.000 0.428 257 V N 0.496 120.376 119.914 -0.057 0.000 3.012 257 V HA 0.514 4.634 4.120 0.000 0.000 0.307 257 V C -1.515 174.561 176.094 -0.031 0.000 1.166 257 V CA -0.262 62.010 62.300 -0.046 0.000 0.974 257 V CB 2.546 34.326 31.823 -0.071 0.000 1.040 257 V HN 0.905 nan 8.190 nan 0.000 0.428 258 T N 6.945 121.480 114.554 -0.032 0.000 2.797 258 T HA 0.654 5.004 4.350 0.000 0.000 0.279 258 T C -0.534 174.132 174.700 -0.056 0.000 0.991 258 T CA -0.310 61.772 62.100 -0.030 0.000 0.979 258 T CB 1.171 70.026 68.868 -0.022 0.000 0.943 258 T HN 0.597 nan 8.240 nan 0.000 0.444 259 L N 3.017 124.199 121.223 -0.068 0.000 2.331 259 L HA 0.681 5.021 4.340 0.000 0.000 0.275 259 L C 0.833 177.662 176.870 -0.068 0.000 1.022 259 L CA -0.896 53.888 54.840 -0.092 0.000 0.812 259 L CB 1.806 43.775 42.059 -0.150 0.000 1.257 259 L HN 0.753 nan 8.230 nan 0.000 0.435 260 T N 0.000 114.515 114.554 -0.066 0.000 3.816 260 T HA 0.000 4.350 4.350 0.000 0.000 0.228 260 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 260 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658