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 1fe8_1_N DATA FIRST_RESID 1 DATA SEQUENCE DIAMTQTTSS LSASLGQKVT IScRASQDIG NYLNWYQQKP DGTVRLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLES EDIATYFcQN GGTNPWTFGG DATA SEQUENCE GTKLEVKRAD AAPTTSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.029 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.820 40.800 0.034 0.000 0.688 2 I N 1.125 121.715 120.570 0.032 0.000 2.587 2 I HA 0.298 4.468 4.170 0.001 0.000 0.284 2 I C 0.752 176.886 176.117 0.029 0.000 1.134 2 I CA 0.074 61.392 61.300 0.029 0.000 1.410 2 I CB 0.379 38.394 38.000 0.026 0.000 1.392 2 I HN 0.335 nan 8.210 nan 0.000 0.545 3 A N 8.974 131.812 122.820 0.031 0.000 2.309 3 A HA 0.612 4.932 4.320 0.001 0.000 0.290 3 A C -0.101 177.502 177.584 0.033 0.000 1.206 3 A CA -0.502 51.556 52.037 0.035 0.000 0.850 3 A CB 0.304 19.325 19.000 0.036 0.000 1.118 3 A HN 0.602 nan 8.150 nan 0.000 0.523 4 M N 3.454 123.074 119.600 0.033 0.000 2.066 4 M HA 0.305 4.785 4.480 0.001 0.000 0.340 4 M C 0.208 176.540 176.300 0.054 0.000 1.053 4 M CA -0.214 55.100 55.300 0.024 0.000 0.983 4 M CB 0.602 33.196 32.600 -0.010 0.000 1.520 4 M HN 0.776 nan 8.290 nan 0.000 0.428 5 T N 1.391 115.983 114.554 0.064 0.000 2.797 5 T HA 0.623 4.973 4.350 0.001 0.000 0.279 5 T C -0.389 174.374 174.700 0.105 0.000 0.991 5 T CA -0.724 61.423 62.100 0.079 0.000 0.979 5 T CB 1.564 70.473 68.868 0.068 0.000 0.943 5 T HN 0.641 nan 8.240 nan 0.000 0.444 6 Q N 2.776 122.649 119.800 0.121 0.000 2.462 6 Q HA 0.240 4.581 4.340 0.001 0.000 0.247 6 Q C 1.285 177.360 176.000 0.124 0.000 1.044 6 Q CA -0.596 55.300 55.803 0.156 0.000 0.803 6 Q CB 1.321 30.184 28.738 0.208 0.000 1.190 6 Q HN 1.038 nan 8.270 nan 0.000 0.507 7 T N -1.842 112.776 114.554 0.107 0.000 2.869 7 T HA -0.110 4.240 4.350 0.001 0.000 0.270 7 T C 0.917 175.664 174.700 0.079 0.000 1.082 7 T CA 0.977 63.126 62.100 0.081 0.000 1.123 7 T CB -0.051 68.858 68.868 0.069 0.000 0.856 7 T HN 0.276 nan 8.240 nan 0.000 0.499 8 T N 2.265 116.878 114.554 0.098 0.000 2.770 8 T HA 0.463 4.814 4.350 0.001 0.000 0.297 8 T C 1.179 175.946 174.700 0.111 0.000 0.997 8 T CA -0.176 61.979 62.100 0.091 0.000 0.949 8 T CB 1.483 70.404 68.868 0.089 0.000 0.941 8 T HN 0.457 nan 8.240 nan 0.000 0.457 9 S N 1.902 117.656 115.700 0.090 0.000 2.478 9 S HA 0.132 4.603 4.470 0.001 0.000 0.222 9 S C 0.957 175.618 174.600 0.102 0.000 1.008 9 S CA -0.138 58.120 58.200 0.097 0.000 0.928 9 S CB 0.059 63.298 63.200 0.064 0.000 0.781 9 S HN 0.688 nan 8.310 nan 0.000 0.518 10 S N 0.081 115.834 115.700 0.088 0.000 2.541 10 S HA 0.785 5.255 4.470 0.001 0.000 0.271 10 S C -1.495 173.157 174.600 0.087 0.000 1.133 10 S CA -0.830 57.425 58.200 0.091 0.000 0.876 10 S CB 1.846 65.085 63.200 0.064 0.000 1.105 10 S HN 0.242 nan 8.310 nan 0.000 0.470 11 L N 1.439 122.721 121.223 0.099 0.000 2.455 11 L HA 0.773 5.114 4.340 0.001 0.000 0.264 11 L C -0.684 176.243 176.870 0.095 0.000 0.968 11 L CA -0.052 54.838 54.840 0.084 0.000 0.827 11 L CB 2.295 44.400 42.059 0.077 0.000 1.317 11 L HN 0.946 nan 8.230 nan 0.000 0.407 12 S N 2.884 118.636 115.700 0.086 0.000 2.456 12 S HA 0.964 5.434 4.470 0.001 0.000 0.316 12 S C -0.765 173.883 174.600 0.080 0.000 1.089 12 S CA 0.130 58.395 58.200 0.109 0.000 1.101 12 S CB 0.845 64.121 63.200 0.128 0.000 0.995 12 S HN 0.962 nan 8.310 nan 0.000 0.468 13 A N 3.535 126.398 122.820 0.071 0.000 2.566 13 A HA 0.842 5.162 4.320 0.001 0.000 0.292 13 A C -0.583 177.017 177.584 0.026 0.000 1.112 13 A CA -0.744 51.315 52.037 0.037 0.000 0.707 13 A CB 1.572 20.579 19.000 0.012 0.000 1.302 13 A HN 0.688 nan 8.150 nan 0.000 0.409 14 S N 0.292 115.996 115.700 0.007 0.000 2.617 14 S HA 0.573 5.043 4.470 0.001 0.000 0.283 14 S C 0.036 174.624 174.600 -0.020 0.000 1.189 14 S CA -0.590 57.606 58.200 -0.007 0.000 1.036 14 S CB 0.767 63.963 63.200 -0.007 0.000 1.014 14 S HN 0.550 nan 8.310 nan 0.000 0.522 15 L N 2.020 123.228 121.223 -0.025 0.000 2.514 15 L HA 0.281 4.621 4.340 0.001 0.000 0.280 15 L C 1.613 178.461 176.870 -0.035 0.000 1.223 15 L CA 0.743 55.565 54.840 -0.030 0.000 0.864 15 L CB -0.395 41.647 42.059 -0.029 0.000 1.118 15 L HN 1.095 nan 8.230 nan 0.000 0.494 16 G N 1.367 110.139 108.800 -0.046 0.000 2.268 16 G HA2 -0.255 3.706 3.960 0.001 0.000 0.240 16 G HA3 -0.255 3.706 3.960 0.001 0.000 0.240 16 G C 0.382 175.247 174.900 -0.059 0.000 1.010 16 G CA -0.208 44.862 45.100 -0.050 0.000 0.618 16 G HN 0.594 nan 8.290 nan 0.000 0.516 17 Q N 0.667 120.434 119.800 -0.055 0.000 2.421 17 Q HA 0.353 4.694 4.340 0.001 0.000 0.255 17 Q C 0.374 176.322 176.000 -0.087 0.000 1.013 17 Q CA 0.181 55.948 55.803 -0.059 0.000 0.895 17 Q CB 0.626 29.338 28.738 -0.044 0.000 1.271 17 Q HN 0.360 nan 8.270 nan 0.000 0.460 18 K N 1.858 122.206 120.400 -0.086 0.000 2.248 18 K HA 0.309 4.629 4.320 0.001 0.000 0.281 18 K C -1.342 175.191 176.600 -0.112 0.000 1.054 18 K CA -0.285 55.935 56.287 -0.112 0.000 0.903 18 K CB 0.694 33.137 32.500 -0.095 0.000 1.077 18 K HN 0.321 nan 8.250 nan 0.000 0.474 19 V N 3.252 123.075 119.914 -0.152 0.000 2.628 19 V HA 0.349 4.470 4.120 0.001 0.000 0.306 19 V C -0.388 175.601 176.094 -0.174 0.000 1.045 19 V CA -0.738 61.476 62.300 -0.144 0.000 0.905 19 V CB 2.040 33.769 31.823 -0.157 0.000 0.997 19 V HN 0.824 nan 8.190 nan 0.000 0.436 20 T N 5.590 120.066 114.554 -0.130 0.000 2.812 20 T HA 0.685 5.035 4.350 0.001 0.000 0.282 20 T C -0.527 174.111 174.700 -0.104 0.000 0.990 20 T CA -0.150 61.869 62.100 -0.135 0.000 0.960 20 T CB 1.053 69.869 68.868 -0.087 0.000 0.948 20 T HN 0.395 nan 8.240 nan 0.000 0.438 21 I N 3.184 123.663 120.570 -0.153 0.000 2.389 21 I HA 0.422 4.593 4.170 0.001 0.000 0.288 21 I C 0.512 176.660 176.117 0.052 0.000 0.999 21 I CA -0.629 60.639 61.300 -0.054 0.000 1.129 21 I CB 1.788 39.718 38.000 -0.116 0.000 1.288 21 I HN 0.648 nan 8.210 nan 0.000 0.444 22 S N 4.714 120.523 115.700 0.182 0.000 2.681 22 S HA 0.769 5.240 4.470 0.001 0.000 0.299 22 S C -0.655 174.177 174.600 0.387 0.000 1.113 22 S CA -0.713 57.650 58.200 0.271 0.000 1.013 22 S CB 2.177 65.472 63.200 0.158 0.000 1.076 22 S HN 0.790 nan 8.310 nan 0.000 0.534 23 c N 1.595 120.417 118.600 0.371 0.000 2.931 23 c HA 0.746 5.317 4.570 0.001 0.000 0.370 23 c C -0.930 173.304 174.090 0.241 0.000 1.071 23 c CA -0.401 56.086 56.329 0.262 0.000 1.266 23 c CB 0.809 43.401 42.510 0.136 0.000 1.691 23 c HN 1.170 nan 8.230 nan 0.000 0.511 24 R N 4.031 124.630 120.500 0.165 0.000 2.599 24 R HA 0.794 5.135 4.340 0.001 0.000 0.295 24 R C -0.521 175.851 176.300 0.120 0.000 0.963 24 R CA -0.141 56.055 56.100 0.159 0.000 0.883 24 R CB 1.866 32.230 30.300 0.107 0.000 1.171 24 R HN 1.008 nan 8.270 nan 0.000 0.450 25 A N 1.768 124.674 122.820 0.144 0.000 2.306 25 A HA 0.267 4.587 4.320 0.001 0.000 0.314 25 A C 0.895 178.523 177.584 0.073 0.000 1.164 25 A CA -0.385 51.706 52.037 0.090 0.000 0.822 25 A CB 1.176 20.239 19.000 0.105 0.000 1.130 25 A HN 0.958 nan 8.150 nan 0.000 0.496 26 S N 0.970 116.701 115.700 0.052 0.000 2.469 26 S HA -0.046 4.425 4.470 0.001 0.000 0.238 26 S C 0.598 175.224 174.600 0.043 0.000 0.998 26 S CA 1.159 59.386 58.200 0.044 0.000 0.957 26 S CB -0.540 62.682 63.200 0.036 0.000 0.764 26 S HN 0.966 nan 8.310 nan 0.000 0.514 27 Q N -0.547 119.283 119.800 0.050 0.000 2.482 27 Q HA 0.406 4.746 4.340 0.001 0.000 0.286 27 Q C -1.909 174.130 176.000 0.066 0.000 1.007 27 Q CA -1.038 54.795 55.803 0.049 0.000 0.801 27 Q CB 0.679 29.441 28.738 0.041 0.000 1.455 27 Q HN 0.005 nan 8.270 nan 0.000 0.398 28 D N 1.950 122.388 120.400 0.063 0.000 2.450 28 D HA 0.069 4.709 4.640 0.001 0.000 0.247 28 D C 0.423 176.779 176.300 0.093 0.000 1.162 28 D CA 0.247 54.294 54.000 0.080 0.000 0.879 28 D CB 0.652 41.487 40.800 0.058 0.000 1.163 28 D HN 0.628 nan 8.370 nan 0.000 0.472 29 I N 1.039 121.685 120.570 0.126 0.000 3.936 29 I HA 0.376 4.546 4.170 0.001 0.000 0.330 29 I C 1.042 177.256 176.117 0.163 0.000 1.509 29 I CA -0.422 60.947 61.300 0.115 0.000 1.126 29 I CB 0.251 38.279 38.000 0.046 0.000 1.115 29 I HN 0.481 nan 8.210 nan 0.000 0.424 30 G N 3.032 111.919 108.800 0.145 0.000 2.574 30 G HA2 -0.348 3.612 3.960 0.001 0.000 0.282 30 G HA3 -0.348 3.612 3.960 0.001 0.000 0.282 30 G C 0.311 175.212 174.900 0.001 0.000 1.257 30 G CA 0.582 45.737 45.100 0.093 0.000 0.956 30 G HN 0.473 nan 8.290 nan 0.000 0.560 31 N N -0.001 118.532 118.700 -0.278 0.000 2.461 31 N HA 0.048 4.789 4.740 0.001 0.000 0.188 31 N C 0.463 175.575 175.510 -0.664 0.000 1.134 31 N CA 0.490 53.177 53.050 -0.605 0.000 0.878 31 N CB 0.040 37.758 38.487 -1.282 0.000 0.972 31 N HN 0.515 nan 8.380 nan 0.000 0.456 32 Y N 1.482 121.691 120.300 -0.153 0.000 2.603 32 Y HA 0.170 4.720 4.550 0.000 0.000 0.341 32 Y C 0.400 176.135 175.900 -0.275 0.000 1.272 32 Y CA -0.152 57.883 58.100 -0.109 0.000 1.891 32 Y CB -0.007 38.433 38.460 -0.034 0.000 1.910 32 Y HN -0.063 nan 8.280 nan 0.000 0.432 33 L N 3.447 124.494 121.223 -0.292 0.000 2.406 33 L HA 0.529 4.870 4.340 0.001 0.000 0.272 33 L C -1.508 175.112 176.870 -0.415 0.000 0.980 33 L CA -0.395 54.130 54.840 -0.526 0.000 0.831 33 L CB 1.249 42.689 42.059 -1.031 0.000 1.253 33 L HN 0.417 nan 8.230 nan 0.000 0.406 34 N N 3.965 122.392 118.700 -0.455 0.000 2.384 34 N HA 0.481 5.222 4.740 0.001 0.000 0.301 34 N C -1.482 173.646 175.510 -0.637 0.000 1.133 34 N CA -0.184 52.614 53.050 -0.421 0.000 0.853 34 N CB 1.631 39.898 38.487 -0.367 0.000 1.241 34 N HN 0.511 nan 8.380 nan 0.000 0.502 35 W N 0.664 121.664 121.300 -0.500 0.000 2.702 35 W HA 0.466 5.126 4.660 0.000 0.000 0.331 35 W C -0.695 175.358 176.519 -0.776 0.000 1.049 35 W CA -0.492 56.597 57.345 -0.426 0.000 1.230 35 W CB 0.980 30.323 29.460 -0.194 0.000 1.408 35 W HN 0.378 nan 8.180 nan 0.000 0.492 36 Y N 0.807 120.980 120.300 -0.212 0.000 2.570 36 Y HA 0.439 4.990 4.550 0.000 0.000 0.345 36 Y C -0.193 175.437 175.900 -0.449 0.000 1.014 36 Y CA -1.412 56.402 58.100 -0.478 0.000 1.063 36 Y CB 2.130 40.038 38.460 -0.919 0.000 1.272 36 Y HN 0.278 nan 8.280 nan 0.000 0.477 37 Q N 2.147 121.859 119.800 -0.147 0.000 2.340 37 Q HA 0.334 4.674 4.340 0.001 0.000 0.268 37 Q C -1.600 174.350 176.000 -0.083 0.000 1.031 37 Q CA -0.899 54.758 55.803 -0.244 0.000 0.804 37 Q CB 2.032 30.646 28.738 -0.206 0.000 1.286 37 Q HN 0.804 nan 8.270 nan 0.000 0.448 38 Q N 4.314 124.086 119.800 -0.047 0.000 2.357 38 Q HA 0.300 4.640 4.340 0.001 0.000 0.266 38 Q C -0.981 175.005 176.000 -0.024 0.000 1.021 38 Q CA -0.753 55.092 55.803 0.069 0.000 0.784 38 Q CB 1.050 29.912 28.738 0.207 0.000 1.243 38 Q HN 0.411 nan 8.270 nan 0.000 0.465 39 K N 3.804 124.196 120.400 -0.014 0.000 2.219 39 K HA 0.134 4.454 4.320 0.001 0.000 0.258 39 K C -1.863 174.741 176.600 0.008 0.000 1.008 39 K CA -1.697 54.584 56.287 -0.009 0.000 0.928 39 K CB 0.474 32.977 32.500 0.005 0.000 0.983 39 K HN 0.466 nan 8.250 nan 0.000 0.484 40 P HA -0.206 nan 4.420 nan 0.000 0.217 40 P C 0.359 177.670 177.300 0.019 0.000 1.148 40 P CA 1.554 64.667 63.100 0.022 0.000 0.834 40 P CB 0.111 31.824 31.700 0.022 0.000 0.783 41 D N -2.401 118.008 120.400 0.015 0.000 2.347 41 D HA 0.051 4.691 4.640 0.001 0.000 0.215 41 D C 1.411 177.718 176.300 0.012 0.000 0.976 41 D CA 0.989 54.997 54.000 0.013 0.000 0.884 41 D CB -0.918 39.889 40.800 0.012 0.000 0.915 41 D HN 0.228 nan 8.370 nan 0.000 0.526 42 G N -0.291 108.517 108.800 0.013 0.000 2.176 42 G HA2 -0.233 3.727 3.960 0.001 0.000 0.232 42 G HA3 -0.233 3.727 3.960 0.001 0.000 0.232 42 G C 0.374 175.284 174.900 0.016 0.000 0.986 42 G CA 0.183 45.290 45.100 0.011 0.000 0.643 42 G HN 0.762 nan 8.290 nan 0.000 0.522 43 T N -0.629 113.937 114.554 0.020 0.000 2.794 43 T HA 0.635 4.985 4.350 0.001 0.000 0.296 43 T C 0.189 174.913 174.700 0.039 0.000 0.949 43 T CA -0.334 61.781 62.100 0.025 0.000 1.101 43 T CB 2.463 71.344 68.868 0.021 0.000 0.905 43 T HN 0.777 nan 8.240 nan 0.000 0.516 44 V N 4.628 124.575 119.914 0.055 0.000 2.472 44 V HA 0.621 4.741 4.120 0.001 0.000 0.290 44 V C 0.406 176.550 176.094 0.084 0.000 1.037 44 V CA -0.900 61.457 62.300 0.095 0.000 0.908 44 V CB 1.192 33.093 31.823 0.131 0.000 0.985 44 V HN 0.889 nan 8.190 nan 0.000 0.454 45 R N 2.615 123.167 120.500 0.087 0.000 2.698 45 R HA 0.547 4.888 4.340 0.001 0.000 0.275 45 R C -1.545 174.791 176.300 0.060 0.000 1.001 45 R CA -1.085 55.048 56.100 0.055 0.000 0.896 45 R CB 2.314 32.617 30.300 0.006 0.000 1.218 45 R HN 0.547 nan 8.270 nan 0.000 0.462 46 L N 3.033 124.220 121.223 -0.060 0.000 2.360 46 L HA 0.205 4.545 4.340 0.001 0.000 0.276 46 L C 0.076 176.790 176.870 -0.261 0.000 1.121 46 L CA 0.516 55.190 54.840 -0.277 0.000 0.845 46 L CB 0.549 42.318 42.059 -0.484 0.000 1.143 46 L HN 0.729 nan 8.230 nan 0.000 0.452 47 L N 5.026 126.102 121.223 -0.244 0.000 2.269 47 L HA 0.322 4.663 4.340 0.001 0.000 0.200 47 L C 0.193 177.035 176.870 -0.047 0.000 1.069 47 L CA 0.384 55.129 54.840 -0.159 0.000 0.804 47 L CB 0.165 42.114 42.059 -0.184 0.000 0.987 47 L HN 0.490 nan 8.230 nan 0.000 0.468 48 I N -0.960 119.591 120.570 -0.032 0.000 2.656 48 I HA 0.246 4.417 4.170 0.001 0.000 0.292 48 I C -1.357 174.783 176.117 0.039 0.000 1.144 48 I CA -0.877 60.443 61.300 0.034 0.000 1.038 48 I CB 2.321 40.375 38.000 0.090 0.000 1.244 48 I HN -0.051 nan 8.210 nan 0.000 0.420 49 Y N 3.375 123.675 120.300 0.001 0.000 2.570 49 Y HA 0.576 5.127 4.550 0.001 0.000 0.345 49 Y C -0.173 175.789 175.900 0.103 0.000 1.014 49 Y CA -1.712 56.381 58.100 -0.011 0.000 1.063 49 Y CB 0.543 39.004 38.460 0.001 0.000 1.272 49 Y HN 0.557 nan 8.280 nan 0.000 0.477 50 Y N 2.149 122.431 120.300 -0.030 0.000 3.234 50 Y HA -0.335 4.216 4.550 0.001 0.000 0.207 50 Y C 0.975 176.787 175.900 -0.147 0.000 1.316 50 Y CA 1.388 59.410 58.100 -0.130 0.000 1.309 50 Y CB -1.748 36.641 38.460 -0.117 0.000 1.408 50 Y HN 1.095 nan 8.280 nan 0.000 0.544 51 T N -2.702 111.761 114.554 -0.152 0.000 11.905 51 T HA -0.356 3.995 4.350 0.001 0.000 0.415 51 T C 0.858 175.581 174.700 0.038 0.000 1.473 51 T CA 2.845 64.926 62.100 -0.030 0.000 2.431 51 T CB -1.594 67.231 68.868 -0.071 0.000 2.843 51 T HN 1.377 nan 8.240 nan 0.000 0.889 52 S N 0.052 115.718 115.700 -0.056 0.000 2.911 52 S HA 0.385 4.855 4.470 0.001 0.000 0.261 52 S C -0.038 174.491 174.600 -0.119 0.000 1.021 52 S CA -0.695 57.474 58.200 -0.052 0.000 1.222 52 S CB 0.616 63.792 63.200 -0.039 0.000 1.171 52 S HN 0.559 nan 8.310 nan 0.000 0.669 53 R N 1.676 122.016 120.500 -0.266 0.000 2.254 53 R HA 0.497 4.837 4.340 0.001 0.000 0.318 53 R C -0.526 175.565 176.300 -0.349 0.000 1.031 53 R CA -0.409 55.450 56.100 -0.402 0.000 0.905 53 R CB 0.917 30.742 30.300 -0.791 0.000 1.050 53 R HN 0.339 nan 8.270 nan 0.000 0.456 54 L N 3.012 124.162 121.223 -0.121 0.000 2.397 54 L HA 0.159 4.500 4.340 0.001 0.000 0.271 54 L C 1.043 178.003 176.870 0.150 0.000 1.148 54 L CA -0.182 54.663 54.840 0.007 0.000 0.825 54 L CB 0.327 42.400 42.059 0.023 0.000 1.117 54 L HN 0.483 nan 8.230 nan 0.000 0.456 55 H N 1.951 121.090 119.070 0.114 0.000 2.629 55 H HA 0.083 4.640 4.556 0.001 0.000 0.357 55 H C 0.014 175.389 175.328 0.078 0.000 1.121 55 H CA -0.614 55.538 56.048 0.173 0.000 1.406 55 H CB 1.409 31.230 29.762 0.099 0.000 1.456 55 H HN 0.743 nan 8.280 nan 0.000 0.579 56 S N 2.085 117.600 115.700 -0.308 0.000 2.573 56 S HA 0.086 4.556 4.470 0.001 0.000 0.297 56 S C 1.295 175.856 174.600 -0.065 0.000 1.280 56 S CA 0.217 58.313 58.200 -0.173 0.000 1.061 56 S CB 0.482 63.542 63.200 -0.233 0.000 0.812 56 S HN 1.004 nan 8.310 nan 0.000 0.500 57 G N 1.203 109.993 108.800 -0.017 0.000 2.176 57 G HA2 -0.240 3.721 3.960 0.001 0.000 0.253 57 G HA3 -0.240 3.721 3.960 0.001 0.000 0.253 57 G C 0.038 174.951 174.900 0.021 0.000 0.979 57 G CA -0.079 45.027 45.100 0.011 0.000 0.641 57 G HN 1.270 nan 8.290 nan 0.000 0.530 58 V N 3.747 123.672 119.914 0.018 0.000 2.461 58 V HA 0.448 4.568 4.120 0.001 0.000 0.275 58 V C -0.810 175.321 176.094 0.061 0.000 1.047 58 V CA -1.196 61.095 62.300 -0.014 0.000 0.955 58 V CB 1.205 32.991 31.823 -0.062 0.000 0.988 58 V HN 0.312 nan 8.190 nan 0.000 0.471 59 P HA 0.075 nan 4.420 nan 0.000 0.269 59 P C 0.842 178.269 177.300 0.211 0.000 1.209 59 P CA -0.102 63.107 63.100 0.182 0.000 0.776 59 P CB 0.822 32.657 31.700 0.225 0.000 0.876 60 S N 2.178 117.943 115.700 0.109 0.000 2.537 60 S HA -0.177 4.294 4.470 0.001 0.000 0.240 60 S C 1.591 176.215 174.600 0.040 0.000 0.981 60 S CA 0.483 58.724 58.200 0.068 0.000 0.948 60 S CB -0.771 62.445 63.200 0.027 0.000 0.759 60 S HN 0.652 nan 8.310 nan 0.000 0.531 61 R N -0.155 120.361 120.500 0.026 0.000 2.280 61 R HA 0.145 4.485 4.340 0.001 0.000 0.207 61 R C -0.477 175.673 176.300 -0.250 0.000 1.043 61 R CA 0.318 56.337 56.100 -0.134 0.000 1.006 61 R CB -0.422 29.750 30.300 -0.213 0.000 0.885 61 R HN 0.411 nan 8.270 nan 0.000 0.467 62 F N 1.755 121.654 119.950 -0.086 0.000 2.404 62 F HA 0.352 4.880 4.527 0.001 0.000 0.339 62 F C 0.293 176.015 175.800 -0.130 0.000 1.105 62 F CA -0.356 57.566 58.000 -0.131 0.000 1.087 62 F CB 1.825 40.762 39.000 -0.105 0.000 1.143 62 F HN 0.088 nan 8.300 nan 0.000 0.491 63 S N 1.127 116.818 115.700 -0.015 0.000 2.550 63 S HA 0.895 5.365 4.470 0.001 0.000 0.270 63 S C -0.787 173.740 174.600 -0.121 0.000 1.145 63 S CA -0.875 57.293 58.200 -0.054 0.000 0.852 63 S CB 1.652 64.813 63.200 -0.065 0.000 1.119 63 S HN 0.942 nan 8.310 nan 0.000 0.465 64 G N -0.053 108.700 108.800 -0.078 0.000 2.482 64 G HA2 0.713 4.673 3.960 0.001 0.000 0.317 64 G HA3 0.713 4.673 3.960 0.001 0.000 0.317 64 G C -1.130 173.778 174.900 0.013 0.000 1.241 64 G CA -0.719 44.352 45.100 -0.048 0.000 0.967 64 G HN 0.939 nan 8.290 nan 0.000 0.482 65 S N -1.017 114.724 115.700 0.069 0.000 2.588 65 S HA 0.891 5.361 4.470 0.001 0.000 0.275 65 S C -0.314 174.333 174.600 0.079 0.000 1.130 65 S CA -0.063 58.160 58.200 0.040 0.000 0.855 65 S CB 1.894 65.084 63.200 -0.015 0.000 1.116 65 S HN 1.538 nan 8.310 nan 0.000 0.472 66 G N 0.582 109.351 108.800 -0.051 0.000 2.719 66 G HA2 0.607 4.567 3.960 0.001 0.000 0.298 66 G HA3 0.607 4.567 3.960 0.001 0.000 0.298 66 G C -1.533 173.185 174.900 -0.303 0.000 1.411 66 G CA -0.389 44.536 45.100 -0.291 0.000 0.991 66 G HN 0.795 nan 8.290 nan 0.000 0.509 67 S N 0.798 116.251 115.700 -0.412 0.000 2.750 67 S HA 0.623 5.093 4.470 0.001 0.000 0.276 67 S C 0.859 175.298 174.600 -0.269 0.000 1.165 67 S CA 1.026 59.073 58.200 -0.254 0.000 1.047 67 S CB 0.289 63.392 63.200 -0.161 0.000 1.056 67 S HN 2.628 nan 8.310 nan 0.000 0.481 68 G N 4.009 112.687 108.800 -0.205 0.000 2.596 68 G HA2 -0.348 3.613 3.960 0.001 0.000 0.304 68 G HA3 -0.348 3.613 3.960 0.001 0.000 0.304 68 G C 0.810 175.604 174.900 -0.177 0.000 1.189 68 G CA 1.168 46.183 45.100 -0.141 0.000 0.986 68 G HN 1.832 nan 8.290 nan 0.000 0.548 69 T N -1.271 113.217 114.554 -0.110 0.000 3.186 69 T HA 0.445 4.796 4.350 0.001 0.000 0.257 69 T C 0.014 174.692 174.700 -0.036 0.000 1.029 69 T CA 0.866 62.962 62.100 -0.007 0.000 0.916 69 T CB 0.196 69.097 68.868 0.055 0.000 1.041 69 T HN 0.514 nan 8.240 nan 0.000 0.562 70 D N 1.013 121.249 120.400 -0.273 0.000 2.256 70 D HA 0.449 5.090 4.640 0.001 0.000 0.246 70 D C -1.126 174.899 176.300 -0.459 0.000 1.042 70 D CA -0.279 53.617 54.000 -0.174 0.000 0.841 70 D CB 1.596 42.340 40.800 -0.094 0.000 1.223 70 D HN 0.265 nan 8.370 nan 0.000 0.470 71 Y N -0.144 120.215 120.300 0.099 0.000 2.553 71 Y HA 0.402 4.952 4.550 0.000 0.000 0.347 71 Y C 0.213 176.291 175.900 0.296 0.000 1.019 71 Y CA -0.819 57.389 58.100 0.181 0.000 1.032 71 Y CB 2.236 40.806 38.460 0.183 0.000 1.284 71 Y HN 0.282 nan 8.280 nan 0.000 0.466 72 S N 1.516 117.467 115.700 0.418 0.000 2.541 72 S HA 0.720 5.191 4.470 0.001 0.000 0.271 72 S C -2.078 172.442 174.600 -0.134 0.000 1.133 72 S CA -0.777 57.534 58.200 0.186 0.000 0.876 72 S CB 1.905 65.129 63.200 0.041 0.000 1.105 72 S HN 0.646 nan 8.310 nan 0.000 0.470 73 L N 2.135 122.987 121.223 -0.619 0.000 2.305 73 L HA 0.753 5.094 4.340 0.001 0.000 0.284 73 L C -0.681 175.872 176.870 -0.528 0.000 1.013 73 L CA 0.303 54.573 54.840 -0.950 0.000 0.819 73 L CB 1.555 42.516 42.059 -1.831 0.000 1.227 73 L HN 0.904 nan 8.230 nan 0.000 0.417 74 T N 6.365 120.697 114.554 -0.371 0.000 2.855 74 T HA 0.639 4.990 4.350 0.001 0.000 0.281 74 T C -0.225 174.270 174.700 -0.342 0.000 1.007 74 T CA -0.145 61.778 62.100 -0.295 0.000 1.009 74 T CB 1.122 69.869 68.868 -0.201 0.000 0.983 74 T HN 0.456 nan 8.240 nan 0.000 0.455 75 I N 3.079 123.420 120.570 -0.381 0.000 2.420 75 I HA 0.289 4.459 4.170 0.001 0.000 0.282 75 I C 0.519 176.426 176.117 -0.349 0.000 1.019 75 I CA -0.775 60.216 61.300 -0.515 0.000 1.130 75 I CB 1.450 39.075 38.000 -0.625 0.000 1.262 75 I HN 0.636 nan 8.210 nan 0.000 0.454 76 S N 5.000 120.520 115.700 -0.300 0.000 2.586 76 S HA 0.346 4.816 4.470 0.001 0.000 0.274 76 S C 0.253 174.736 174.600 -0.196 0.000 1.281 76 S CA -0.669 57.411 58.200 -0.200 0.000 1.035 76 S CB 0.810 63.919 63.200 -0.151 0.000 0.962 76 S HN 0.698 nan 8.310 nan 0.000 0.512 77 N N 0.360 118.976 118.700 -0.140 0.000 2.586 77 N HA -0.161 4.579 4.740 0.001 0.000 0.282 77 N C -0.717 174.711 175.510 -0.137 0.000 1.171 77 N CA 0.225 53.206 53.050 -0.114 0.000 0.733 77 N CB -1.351 37.080 38.487 -0.093 0.000 0.910 77 N HN 0.758 nan 8.380 nan 0.000 0.548 78 L N 0.557 121.703 121.223 -0.128 0.000 2.525 78 L HA 0.067 4.408 4.340 0.001 0.000 0.278 78 L C 0.777 177.602 176.870 -0.076 0.000 1.218 78 L CA 1.054 55.821 54.840 -0.123 0.000 0.878 78 L CB 0.426 42.433 42.059 -0.087 0.000 1.127 78 L HN 0.239 nan 8.230 nan 0.000 0.492 79 E N 2.061 122.225 120.200 -0.059 0.000 2.207 79 E HA 0.151 4.501 4.350 0.001 0.000 0.270 79 E C 0.489 177.099 176.600 0.017 0.000 0.927 79 E CA -0.087 56.304 56.400 -0.015 0.000 0.799 79 E CB 2.095 31.796 29.700 0.003 0.000 1.172 79 E HN 0.728 nan 8.360 nan 0.000 0.404 80 S N 2.518 118.226 115.700 0.014 0.000 2.400 80 S HA -0.183 4.287 4.470 0.001 0.000 0.232 80 S C 1.061 175.689 174.600 0.045 0.000 1.025 80 S CA 1.724 59.936 58.200 0.020 0.000 0.993 80 S CB 0.082 63.284 63.200 0.004 0.000 0.808 80 S HN 0.454 nan 8.310 nan 0.000 0.478 81 E N 0.255 120.491 120.200 0.059 0.000 2.418 81 E HA -0.052 4.298 4.350 0.001 0.000 0.197 81 E C 1.071 177.757 176.600 0.142 0.000 1.026 81 E CA 0.776 57.227 56.400 0.085 0.000 0.862 81 E CB 0.048 29.799 29.700 0.084 0.000 0.799 81 E HN 0.540 nan 8.360 nan 0.000 0.518 82 D N 0.249 120.747 120.400 0.162 0.000 2.333 82 D HA -0.029 4.611 4.640 0.001 0.000 0.208 82 D C 0.358 176.831 176.300 0.289 0.000 0.984 82 D CA 0.168 54.337 54.000 0.282 0.000 0.873 82 D CB 0.281 41.196 40.800 0.192 0.000 0.935 82 D HN 0.092 nan 8.370 nan 0.000 0.521 83 I N 2.084 122.757 120.570 0.171 0.000 2.872 83 I HA 0.126 4.296 4.170 0.001 0.000 0.287 83 I C 0.856 177.048 176.117 0.125 0.000 1.197 83 I CA 0.196 61.587 61.300 0.151 0.000 1.390 83 I CB -1.344 36.707 38.000 0.086 0.000 1.400 83 I HN -0.103 nan 8.210 nan 0.000 0.544 84 A N 5.482 128.384 122.820 0.136 0.000 2.552 84 A HA 0.719 5.039 4.320 0.001 0.000 0.308 84 A C -0.549 177.007 177.584 -0.047 0.000 1.114 84 A CA -0.579 51.443 52.037 -0.024 0.000 0.610 84 A CB 0.829 19.710 19.000 -0.197 0.000 1.402 84 A HN 0.414 nan 8.150 nan 0.000 0.563 85 T N 0.873 115.341 114.554 -0.144 0.000 2.797 85 T HA 0.651 5.002 4.350 0.001 0.000 0.279 85 T C -1.541 173.098 174.700 -0.102 0.000 0.991 85 T CA 0.256 62.368 62.100 0.020 0.000 0.979 85 T CB 0.385 69.326 68.868 0.122 0.000 0.943 85 T HN 0.354 nan 8.240 nan 0.000 0.444 86 Y N 2.967 123.460 120.300 0.323 0.000 2.393 86 Y HA 0.682 5.232 4.550 0.000 0.000 0.341 86 Y C -0.211 176.006 175.900 0.528 0.000 0.988 86 Y CA -1.432 56.868 58.100 0.333 0.000 1.078 86 Y CB 1.257 39.860 38.460 0.238 0.000 1.203 86 Y HN 0.683 nan 8.280 nan 0.000 0.453 87 F N 0.288 120.572 119.950 0.556 0.000 2.619 87 F HA 0.779 5.306 4.527 0.001 0.000 0.308 87 F C -0.726 175.259 175.800 0.309 0.000 1.097 87 F CA -1.813 56.444 58.000 0.428 0.000 0.953 87 F CB 0.321 39.496 39.000 0.292 0.000 1.287 87 F HN 0.583 nan 8.300 nan 0.000 0.446 88 c N 1.260 119.878 118.600 0.029 0.000 2.325 88 c HA 0.863 5.433 4.570 0.001 0.000 0.370 88 c C -0.622 173.395 174.090 -0.122 0.000 1.217 88 c CA -0.450 55.547 56.329 -0.555 0.000 2.254 88 c CB 1.602 43.444 42.510 -1.113 0.000 2.282 88 c HN 1.106 nan 8.230 nan 0.000 0.564 89 Q N 1.867 121.465 119.800 -0.337 0.000 2.313 89 Q HA 0.254 4.594 4.340 0.001 0.000 0.260 89 Q C -1.497 174.225 176.000 -0.463 0.000 0.972 89 Q CA -0.048 55.508 55.803 -0.412 0.000 0.886 89 Q CB 1.707 30.173 28.738 -0.453 0.000 1.373 89 Q HN 1.048 nan 8.270 nan 0.000 0.416 90 N N 1.187 119.649 118.700 -0.398 0.000 2.497 90 N HA 0.388 5.128 4.740 0.001 0.000 0.271 90 N C 0.136 175.423 175.510 -0.373 0.000 1.142 90 N CA 0.590 53.456 53.050 -0.308 0.000 0.965 90 N CB 1.181 39.572 38.487 -0.159 0.000 1.077 90 N HN 0.647 nan 8.380 nan 0.000 0.462 91 G N 0.988 109.573 108.800 -0.359 0.000 4.238 91 G HA2 0.254 4.215 3.960 0.001 0.000 0.292 91 G HA3 0.254 4.215 3.960 0.001 0.000 0.292 91 G C 0.764 175.557 174.900 -0.178 0.000 1.036 91 G CA -0.155 44.598 45.100 -0.579 0.000 0.812 91 G HN 0.720 nan 8.290 nan 0.000 0.489 92 G N 0.479 109.253 108.800 -0.044 0.000 2.453 92 G HA2 0.345 4.306 3.960 0.001 0.000 0.215 92 G HA3 0.345 4.306 3.960 0.001 0.000 0.215 92 G C 0.767 175.640 174.900 -0.045 0.000 1.147 92 G CA 1.422 46.482 45.100 -0.067 0.000 0.802 92 G HN 0.864 nan 8.290 nan 0.000 0.535 93 T N -2.387 112.217 114.554 0.083 0.000 2.840 93 T HA 0.440 4.791 4.350 0.001 0.000 0.317 93 T C -1.361 173.429 174.700 0.150 0.000 1.401 93 T CA -1.050 61.102 62.100 0.087 0.000 1.028 93 T CB 2.072 70.964 68.868 0.040 0.000 1.317 93 T HN -0.084 nan 8.240 nan 0.000 0.495 94 N N 2.578 121.300 118.700 0.036 0.000 2.530 94 N HA 0.501 5.241 4.740 0.001 0.000 0.277 94 N C -2.204 173.291 175.510 -0.025 0.000 1.168 94 N CA -0.920 52.089 53.050 -0.067 0.000 0.979 94 N CB 0.731 39.108 38.487 -0.184 0.000 1.141 94 N HN 0.646 nan 8.380 nan 0.000 0.459 95 P HA 0.262 nan 4.420 nan 0.000 0.284 95 P C -0.416 176.929 177.300 0.076 0.000 1.253 95 P CA -0.454 62.611 63.100 -0.057 0.000 0.800 95 P CB 0.723 32.404 31.700 -0.032 0.000 0.961 96 W N 1.910 123.176 121.300 -0.057 0.000 2.193 96 W HA 0.225 4.886 4.660 0.000 0.000 0.338 96 W C 0.784 177.218 176.519 -0.142 0.000 1.310 96 W CA 0.087 57.346 57.345 -0.143 0.000 1.243 96 W CB -0.335 29.004 29.460 -0.202 0.000 1.165 96 W HN 0.332 nan 8.180 nan 0.000 0.566 97 T N 0.174 114.724 114.554 -0.007 0.000 2.907 97 T HA 0.772 5.122 4.350 0.001 0.000 0.292 97 T C -0.951 173.645 174.700 -0.173 0.000 1.043 97 T CA -0.789 61.323 62.100 0.021 0.000 1.003 97 T CB 1.674 70.574 68.868 0.054 0.000 1.084 97 T HN 0.037 nan 8.240 nan 0.000 0.483 98 F N 0.156 120.136 119.950 0.050 0.000 2.523 98 F HA 0.740 5.267 4.527 0.000 0.000 0.329 98 F C 1.098 176.921 175.800 0.039 0.000 1.061 98 F CA -0.827 57.208 58.000 0.059 0.000 0.967 98 F CB 1.471 40.496 39.000 0.041 0.000 1.218 98 F HN 0.984 nan 8.300 nan 0.000 0.480 99 G N -0.257 108.703 108.800 0.267 0.000 2.507 99 G HA2 0.407 4.367 3.960 0.001 0.000 0.271 99 G HA3 0.407 4.367 3.960 0.001 0.000 0.271 99 G C 0.926 175.936 174.900 0.182 0.000 1.189 99 G CA -0.309 44.900 45.100 0.181 0.000 0.859 99 G HN 0.945 nan 8.290 nan 0.000 0.542 100 G N -0.756 108.122 108.800 0.129 0.000 2.498 100 G HA2 0.410 4.370 3.960 0.001 0.000 0.219 100 G HA3 0.410 4.370 3.960 0.001 0.000 0.219 100 G C 1.079 176.042 174.900 0.104 0.000 1.119 100 G CA 1.041 46.191 45.100 0.083 0.000 0.766 100 G HN 2.030 nan 8.290 nan 0.000 0.552 101 G N -2.225 106.708 108.800 0.222 0.000 2.692 101 G HA2 0.165 4.126 3.960 0.001 0.000 0.686 101 G HA3 0.165 4.126 3.960 0.001 0.000 0.686 101 G C -0.554 174.510 174.900 0.273 0.000 1.243 101 G CA -0.345 44.943 45.100 0.314 0.000 0.782 101 G HN 0.711 nan 8.290 nan 0.000 0.625 102 T N 1.670 116.428 114.554 0.340 0.000 2.847 102 T HA 0.540 4.890 4.350 0.001 0.000 0.291 102 T C 0.111 174.985 174.700 0.290 0.000 0.998 102 T CA -0.588 61.680 62.100 0.280 0.000 0.967 102 T CB 1.658 70.701 68.868 0.291 0.000 0.954 102 T HN 0.724 nan 8.240 nan 0.000 0.441 103 K N 4.273 124.796 120.400 0.206 0.000 2.183 103 K HA 0.564 4.884 4.320 0.001 0.000 0.274 103 K C -0.677 176.037 176.600 0.190 0.000 1.009 103 K CA -0.678 55.721 56.287 0.187 0.000 0.888 103 K CB 0.639 33.218 32.500 0.131 0.000 1.078 103 K HN 0.509 nan 8.250 nan 0.000 0.459 104 L N 3.121 124.473 121.223 0.215 0.000 2.343 104 L HA 0.453 4.793 4.340 0.001 0.000 0.275 104 L C 0.060 177.027 176.870 0.163 0.000 1.056 104 L CA -0.591 54.362 54.840 0.189 0.000 0.804 104 L CB 1.503 43.694 42.059 0.221 0.000 1.203 104 L HN 0.763 nan 8.230 nan 0.000 0.440 105 E N 1.306 121.598 120.200 0.154 0.000 2.343 105 E HA 0.476 4.826 4.350 0.001 0.000 0.270 105 E C -1.732 174.952 176.600 0.140 0.000 0.895 105 E CA -0.684 55.821 56.400 0.175 0.000 0.767 105 E CB 2.890 32.742 29.700 0.254 0.000 1.248 105 E HN 0.270 nan 8.360 nan 0.000 0.440 106 V N 3.181 123.160 119.914 0.108 0.000 2.567 106 V HA 0.274 4.394 4.120 0.001 0.000 0.289 106 V C 0.099 176.210 176.094 0.028 0.000 1.049 106 V CA -0.513 61.812 62.300 0.041 0.000 0.969 106 V CB 1.371 33.180 31.823 -0.024 0.000 0.995 106 V HN 0.588 nan 8.190 nan 0.000 0.471 107 K N 4.334 124.734 120.400 0.001 0.000 2.234 107 K HA 0.525 4.845 4.320 0.001 0.000 0.282 107 K C -0.165 176.293 176.600 -0.236 0.000 1.039 107 K CA -0.368 55.903 56.287 -0.027 0.000 0.928 107 K CB 1.291 33.820 32.500 0.049 0.000 1.039 107 K HN 0.585 nan 8.250 nan 0.000 0.470 108 R N 1.148 121.296 120.500 -0.588 0.000 2.888 108 R HA 0.554 4.895 4.340 0.001 0.000 0.264 108 R C -1.216 174.902 176.300 -0.304 0.000 1.045 108 R CA -0.680 55.093 56.100 -0.545 0.000 0.962 108 R CB 1.624 31.439 30.300 -0.809 0.000 1.210 108 R HN 0.686 nan 8.270 nan 0.000 0.479 109 A N 1.285 124.041 122.820 -0.106 0.000 2.351 109 A HA 0.222 4.543 4.320 0.001 0.000 0.257 109 A C -0.686 177.021 177.584 0.204 0.000 1.087 109 A CA -0.392 51.682 52.037 0.062 0.000 0.798 109 A CB 0.216 19.242 19.000 0.044 0.000 1.033 109 A HN 0.740 nan 8.150 nan 0.000 0.488 110 D N 0.536 121.111 120.400 0.291 0.000 2.455 110 D HA 0.402 5.042 4.640 0.001 0.000 0.241 110 D C 0.063 176.531 176.300 0.280 0.000 1.138 110 D CA 1.334 55.562 54.000 0.380 0.000 0.877 110 D CB 0.956 41.929 40.800 0.288 0.000 1.187 110 D HN 0.701 nan 8.370 nan 0.000 0.451 111 A N 1.198 124.208 122.820 0.317 0.000 2.381 111 A HA 0.647 4.967 4.320 0.001 0.000 0.299 111 A C -0.284 177.355 177.584 0.092 0.000 1.049 111 A CA -0.699 51.450 52.037 0.187 0.000 0.715 111 A CB 1.497 20.602 19.000 0.176 0.000 1.222 111 A HN 0.552 nan 8.150 nan 0.000 0.428 112 A N 3.304 126.132 122.820 0.015 0.000 2.332 112 A HA 0.742 5.063 4.320 0.001 0.000 0.258 112 A C -2.419 175.133 177.584 -0.053 0.000 1.087 112 A CA -1.174 50.792 52.037 -0.118 0.000 0.802 112 A CB -0.433 18.543 19.000 -0.041 0.000 1.042 112 A HN 0.563 nan 8.150 nan 0.000 0.489 113 P HA 0.360 nan 4.420 nan 0.000 0.276 113 P C -0.570 176.749 177.300 0.031 0.000 1.252 113 P CA -0.164 62.959 63.100 0.040 0.000 0.802 113 P CB 0.672 32.311 31.700 -0.101 0.000 1.035 114 T N 1.162 115.763 114.554 0.079 0.000 2.788 114 T HA 0.380 4.730 4.350 0.001 0.000 0.296 114 T C -0.380 174.363 174.700 0.071 0.000 1.009 114 T CA -0.259 61.876 62.100 0.058 0.000 0.949 114 T CB -0.091 68.816 68.868 0.065 0.000 0.946 114 T HN 0.235 nan 8.240 nan 0.000 0.453 115 T N 3.175 117.748 114.554 0.031 0.000 2.799 115 T HA 0.600 4.950 4.350 0.001 0.000 0.286 115 T C 0.056 174.769 174.700 0.020 0.000 0.973 115 T CA -0.843 61.271 62.100 0.024 0.000 1.035 115 T CB 0.934 69.775 68.868 -0.045 0.000 0.932 115 T HN 0.597 nan 8.240 nan 0.000 0.469 116 S N 2.820 118.554 115.700 0.057 0.000 2.614 116 S HA 0.685 5.155 4.470 0.001 0.000 0.288 116 S C -0.755 173.733 174.600 -0.186 0.000 1.137 116 S CA -0.926 57.239 58.200 -0.059 0.000 0.992 116 S CB 1.087 64.323 63.200 0.059 0.000 1.026 116 S HN 0.750 nan 8.310 nan 0.000 0.486 117 I N 2.868 123.235 120.570 -0.338 0.000 2.460 117 I HA 0.668 4.839 4.170 0.001 0.000 0.298 117 I C -1.760 174.042 176.117 -0.526 0.000 0.989 117 I CA -1.287 59.889 61.300 -0.207 0.000 1.173 117 I CB 0.954 39.002 38.000 0.081 0.000 1.338 117 I HN 0.728 nan 8.210 nan 0.000 0.456 118 F N 7.341 127.335 119.950 0.072 0.000 2.499 118 F HA 0.513 5.040 4.527 0.000 0.000 0.333 118 F C -2.266 173.438 175.800 -0.161 0.000 1.138 118 F CA -2.128 55.835 58.000 -0.061 0.000 0.945 118 F CB 1.199 40.170 39.000 -0.048 0.000 1.181 118 F HN 0.265 nan 8.300 nan 0.000 0.435 119 P HA 0.187 nan 4.420 nan 0.000 0.273 119 P C -2.500 174.656 177.300 -0.241 0.000 1.250 119 P CA -0.988 61.795 63.100 -0.529 0.000 0.793 119 P CB 0.166 31.289 31.700 -0.961 0.000 1.011 120 P HA 0.038 nan 4.420 nan 0.000 0.270 120 P C -0.158 177.042 177.300 -0.167 0.000 1.223 120 P CA 0.113 63.034 63.100 -0.299 0.000 0.785 120 P CB 0.223 31.595 31.700 -0.546 0.000 0.923 121 S N -0.122 115.505 115.700 -0.122 0.000 2.669 121 S HA 0.216 4.686 4.470 0.001 0.000 0.270 121 S C 1.155 175.725 174.600 -0.051 0.000 1.225 121 S CA -0.259 57.899 58.200 -0.070 0.000 0.991 121 S CB 0.627 63.791 63.200 -0.060 0.000 0.987 121 S HN 0.294 nan 8.310 nan 0.000 0.552 122 S N 0.869 116.554 115.700 -0.026 0.000 2.387 122 S HA -0.064 4.407 4.470 0.001 0.000 0.226 122 S C 1.699 176.291 174.600 -0.014 0.000 1.026 122 S CA 1.334 59.529 58.200 -0.009 0.000 0.972 122 S CB -0.600 62.599 63.200 -0.001 0.000 0.814 122 S HN 0.808 nan 8.310 nan 0.000 0.477 123 E N 1.546 121.733 120.200 -0.022 0.000 2.085 123 E HA -0.185 4.166 4.350 0.001 0.000 0.194 123 E C 2.149 178.732 176.600 -0.028 0.000 0.994 123 E CA 1.151 57.538 56.400 -0.022 0.000 0.801 123 E CB -0.221 29.464 29.700 -0.025 0.000 0.743 123 E HN 0.553 nan 8.360 nan 0.000 0.453 124 Q N 0.264 120.038 119.800 -0.044 0.000 2.046 124 Q HA -0.127 4.213 4.340 0.001 0.000 0.200 124 Q C 2.160 178.134 176.000 -0.044 0.000 0.975 124 Q CA 1.066 56.837 55.803 -0.054 0.000 0.836 124 Q CB -0.096 28.590 28.738 -0.086 0.000 0.896 124 Q HN 0.285 nan 8.270 nan 0.000 0.428 125 L N 0.188 121.387 121.223 -0.040 0.000 2.081 125 L HA -0.199 4.141 4.340 0.001 0.000 0.212 125 L C 2.231 179.106 176.870 0.009 0.000 1.080 125 L CA 1.534 56.371 54.840 -0.004 0.000 0.754 125 L CB -0.561 41.517 42.059 0.032 0.000 0.893 125 L HN 0.249 nan 8.230 nan 0.000 0.433 126 T N -1.569 112.986 114.554 0.002 0.000 3.155 126 T HA -0.061 4.289 4.350 0.001 0.000 0.264 126 T C 1.620 176.320 174.700 -0.000 0.000 1.160 126 T CA 0.881 62.984 62.100 0.005 0.000 1.075 126 T CB -0.012 68.857 68.868 0.002 0.000 0.921 126 T HN 0.219 nan 8.240 nan 0.000 0.533 127 S N -0.550 115.146 115.700 -0.006 0.000 2.603 127 S HA 0.441 4.911 4.470 0.001 0.000 0.232 127 S C 1.687 176.283 174.600 -0.007 0.000 1.016 127 S CA 0.191 58.386 58.200 -0.009 0.000 0.976 127 S CB 0.756 63.946 63.200 -0.017 0.000 0.921 127 S HN 0.615 nan 8.310 nan 0.000 0.516 128 G N 1.204 110.003 108.800 -0.001 0.000 2.217 128 G HA2 -0.161 3.799 3.960 0.001 0.000 0.246 128 G HA3 -0.161 3.799 3.960 0.001 0.000 0.246 128 G C 0.307 175.204 174.900 -0.005 0.000 0.990 128 G CA -0.243 44.860 45.100 0.004 0.000 0.627 128 G HN 0.811 nan 8.290 nan 0.000 0.522 129 G N -0.587 108.197 108.800 -0.026 0.000 2.461 129 G HA2 0.838 4.798 3.960 0.001 0.000 0.329 129 G HA3 0.838 4.798 3.960 0.001 0.000 0.329 129 G C -0.295 174.549 174.900 -0.093 0.000 1.170 129 G CA 0.027 45.095 45.100 -0.052 0.000 0.935 129 G HN 1.666 nan 8.290 nan 0.000 0.492 130 A N 0.412 123.147 122.820 -0.143 0.000 2.530 130 A HA 0.690 5.011 4.320 0.001 0.000 0.279 130 A C -0.431 176.963 177.584 -0.317 0.000 1.109 130 A CA -0.433 51.430 52.037 -0.290 0.000 0.763 130 A CB 1.197 20.014 19.000 -0.304 0.000 1.257 130 A HN 0.729 nan 8.150 nan 0.000 0.424 131 S N 0.813 116.318 115.700 -0.325 0.000 2.502 131 S HA 0.636 5.107 4.470 0.001 0.000 0.304 131 S C -0.423 173.993 174.600 -0.307 0.000 1.097 131 S CA -0.516 57.511 58.200 -0.288 0.000 1.045 131 S CB 1.683 64.765 63.200 -0.197 0.000 1.019 131 S HN 0.697 nan 8.310 nan 0.000 0.481 132 V N 3.823 123.536 119.914 -0.334 0.000 2.357 132 V HA 0.452 4.573 4.120 0.001 0.000 0.284 132 V C -0.154 175.891 176.094 -0.082 0.000 1.018 132 V CA -0.639 61.541 62.300 -0.200 0.000 0.841 132 V CB 1.333 33.007 31.823 -0.247 0.000 0.991 132 V HN 0.672 nan 8.190 nan 0.000 0.437 133 V N 3.690 123.660 119.914 0.094 0.000 2.612 133 V HA 0.537 4.657 4.120 0.001 0.000 0.301 133 V C -0.087 176.136 176.094 0.215 0.000 1.046 133 V CA -0.444 61.902 62.300 0.076 0.000 0.946 133 V CB 1.832 33.556 31.823 -0.164 0.000 1.003 133 V HN 1.005 nan 8.190 nan 0.000 0.459 134 c N 5.276 123.905 118.600 0.047 0.000 2.516 134 c HA 0.694 5.265 4.570 0.001 0.000 0.338 134 c C -1.130 172.866 174.090 -0.157 0.000 1.132 134 c CA -0.710 55.600 56.329 -0.030 0.000 1.310 134 c CB -0.011 42.418 42.510 -0.135 0.000 1.898 134 c HN 0.665 nan 8.230 nan 0.000 0.452 135 F N 5.786 125.837 119.950 0.169 0.000 2.420 135 F HA 0.681 5.209 4.527 0.001 0.000 0.342 135 F C -0.027 175.810 175.800 0.062 0.000 1.113 135 F CA -0.901 57.176 58.000 0.128 0.000 1.059 135 F CB 1.491 40.608 39.000 0.195 0.000 1.128 135 F HN 0.279 nan 8.300 nan 0.000 0.475 136 L N 4.171 125.547 121.223 0.256 0.000 2.387 136 L HA 0.342 4.683 4.340 0.001 0.000 0.259 136 L C -0.436 176.648 176.870 0.356 0.000 1.050 136 L CA -0.302 54.639 54.840 0.169 0.000 0.922 136 L CB 0.364 42.403 42.059 -0.033 0.000 1.280 136 L HN 0.516 nan 8.230 nan 0.000 0.449 137 N N 1.775 120.641 118.700 0.278 0.000 2.487 137 N HA 0.326 5.066 4.740 0.001 0.000 0.292 137 N C -0.356 175.277 175.510 0.206 0.000 1.108 137 N CA -0.837 52.342 53.050 0.216 0.000 0.956 137 N CB 0.552 39.100 38.487 0.101 0.000 1.176 137 N HN 0.431 nan 8.380 nan 0.000 0.484 138 N N 0.500 119.250 118.700 0.083 0.000 2.667 138 N HA -0.209 4.531 4.740 0.001 0.000 0.263 138 N C -1.509 174.065 175.510 0.106 0.000 1.038 138 N CA 0.702 53.767 53.050 0.025 0.000 0.749 138 N CB -1.330 37.174 38.487 0.028 0.000 0.892 138 N HN 0.397 nan 8.380 nan 0.000 0.546 139 F N -1.974 118.051 119.950 0.126 0.000 2.618 139 F HA 0.862 5.389 4.527 0.001 0.000 0.332 139 F C -0.351 175.653 175.800 0.340 0.000 1.061 139 F CA -1.493 56.565 58.000 0.096 0.000 0.974 139 F CB 1.366 40.305 39.000 -0.103 0.000 1.310 139 F HN 0.017 nan 8.300 nan 0.000 0.491 140 Y N 1.761 122.327 120.300 0.444 0.000 2.480 140 Y HA 0.486 5.037 4.550 0.001 0.000 0.329 140 Y C -2.986 173.240 175.900 0.543 0.000 1.127 140 Y CA -2.229 56.147 58.100 0.460 0.000 1.037 140 Y CB 2.371 40.991 38.460 0.266 0.000 1.320 140 Y HN 0.525 nan 8.280 nan 0.000 0.446 141 P HA 0.096 nan 4.420 nan 0.000 0.277 141 P C -0.055 177.216 177.300 -0.048 0.000 1.276 141 P CA -0.117 62.508 63.100 -0.792 0.000 0.788 141 P CB 1.270 32.569 31.700 -0.669 0.000 1.114 142 K N -0.437 119.743 120.400 -0.367 0.000 2.147 142 K HA -0.080 4.241 4.320 0.001 0.000 0.205 142 K C 0.091 176.828 176.600 0.227 0.000 1.049 142 K CA 0.957 57.061 56.287 -0.305 0.000 0.936 142 K CB -0.300 31.569 32.500 -1.051 0.000 0.722 142 K HN 0.397 nan 8.250 nan 0.000 0.446 143 D N 1.207 121.614 120.400 0.012 0.000 2.417 143 D HA 0.085 4.725 4.640 0.001 0.000 0.250 143 D C -0.217 176.145 176.300 0.102 0.000 1.166 143 D CA 0.687 54.708 54.000 0.035 0.000 0.881 143 D CB 0.993 41.737 40.800 -0.094 0.000 1.164 143 D HN 0.224 nan 8.370 nan 0.000 0.467 144 I N 1.668 122.375 120.570 0.228 0.000 2.828 144 I HA 0.152 4.322 4.170 0.001 0.000 0.295 144 I C -1.637 174.538 176.117 0.096 0.000 1.459 144 I CA -0.707 60.630 61.300 0.061 0.000 1.015 144 I CB 2.444 40.319 38.000 -0.208 0.000 1.345 144 I HN 0.137 nan 8.210 nan 0.000 0.449 145 N N 4.579 123.270 118.700 -0.015 0.000 2.321 145 N HA 0.651 5.391 4.740 0.001 0.000 0.299 145 N C -1.938 173.519 175.510 -0.088 0.000 1.048 145 N CA -0.425 52.620 53.050 -0.009 0.000 0.836 145 N CB 2.337 40.820 38.487 -0.007 0.000 1.269 145 N HN 0.361 nan 8.380 nan 0.000 0.486 146 V N 3.358 123.218 119.914 -0.090 0.000 2.448 146 V HA 0.552 4.673 4.120 0.001 0.000 0.295 146 V C -1.023 174.985 176.094 -0.144 0.000 1.025 146 V CA -0.630 61.561 62.300 -0.182 0.000 0.859 146 V CB 1.199 32.886 31.823 -0.226 0.000 0.988 146 V HN 0.758 nan 8.190 nan 0.000 0.431 147 K N 5.854 126.126 120.400 -0.215 0.000 2.345 147 K HA 0.483 4.804 4.320 0.001 0.000 0.255 147 K C -1.702 174.779 176.600 -0.198 0.000 0.934 147 K CA -0.617 55.601 56.287 -0.116 0.000 0.801 147 K CB 1.409 33.870 32.500 -0.066 0.000 1.137 147 K HN 0.700 nan 8.250 nan 0.000 0.424 148 W N 3.124 124.413 121.300 -0.019 0.000 2.512 148 W HA 0.443 5.103 4.660 0.000 0.000 0.335 148 W C -0.315 176.186 176.519 -0.029 0.000 1.088 148 W CA -0.512 56.823 57.345 -0.016 0.000 1.236 148 W CB 1.577 31.036 29.460 -0.002 0.000 1.307 148 W HN 0.272 nan 8.180 nan 0.000 0.567 149 K N 3.524 124.072 120.400 0.247 0.000 2.513 149 K HA 0.513 4.834 4.320 0.001 0.000 0.251 149 K C -1.229 175.383 176.600 0.019 0.000 0.939 149 K CA -0.779 55.560 56.287 0.087 0.000 0.793 149 K CB 2.209 34.715 32.500 0.011 0.000 1.241 149 K HN 0.340 nan 8.250 nan 0.000 0.431 150 I N 2.647 123.167 120.570 -0.084 0.000 2.362 150 I HA 0.124 4.295 4.170 0.001 0.000 0.289 150 I C -0.379 175.604 176.117 -0.224 0.000 0.994 150 I CA -0.455 60.668 61.300 -0.296 0.000 1.158 150 I CB 1.520 39.297 38.000 -0.372 0.000 1.315 150 I HN 0.685 nan 8.210 nan 0.000 0.451 151 D N 5.627 125.870 120.400 -0.261 0.000 2.701 151 D HA -0.204 4.436 4.640 0.001 0.000 0.235 151 D C 1.156 177.409 176.300 -0.079 0.000 1.155 151 D CA 1.591 55.512 54.000 -0.132 0.000 0.649 151 D CB -0.731 40.053 40.800 -0.027 0.000 1.050 151 D HN 1.157 nan 8.370 nan 0.000 0.425 152 G N -1.124 107.626 108.800 -0.084 0.000 2.225 152 G HA2 -0.311 3.650 3.960 0.001 0.000 0.254 152 G HA3 -0.311 3.650 3.960 0.001 0.000 0.254 152 G C 0.356 175.235 174.900 -0.035 0.000 0.988 152 G CA 0.872 45.941 45.100 -0.052 0.000 0.625 152 G HN 1.243 nan 8.290 nan 0.000 0.527 153 S N -0.147 115.532 115.700 -0.034 0.000 2.549 153 S HA 0.676 5.146 4.470 0.001 0.000 0.297 153 S C -0.108 174.489 174.600 -0.006 0.000 1.115 153 S CA -0.057 58.133 58.200 -0.017 0.000 1.059 153 S CB 2.603 65.796 63.200 -0.012 0.000 1.046 153 S HN 0.539 nan 8.310 nan 0.000 0.506 154 E N 0.473 120.678 120.200 0.009 0.000 2.442 154 E HA 0.084 4.434 4.350 0.001 0.000 0.262 154 E C -0.318 176.304 176.600 0.037 0.000 1.004 154 E CA -0.176 56.245 56.400 0.034 0.000 0.928 154 E CB 0.452 30.172 29.700 0.032 0.000 0.937 154 E HN 0.532 nan 8.360 nan 0.000 0.446 155 R N 2.963 123.509 120.500 0.076 0.000 2.371 155 R HA 0.119 4.460 4.340 0.001 0.000 0.312 155 R C 0.082 176.423 176.300 0.069 0.000 0.980 155 R CA 0.022 56.152 56.100 0.050 0.000 0.867 155 R CB 0.695 31.021 30.300 0.043 0.000 1.163 155 R HN 0.609 nan 8.270 nan 0.000 0.492 156 Q N 1.639 121.463 119.800 0.039 0.000 2.302 156 Q HA 0.067 4.407 4.340 0.001 0.000 0.202 156 Q C 0.097 176.113 176.000 0.026 0.000 0.936 156 Q CA 0.573 56.403 55.803 0.044 0.000 0.886 156 Q CB 0.241 28.999 28.738 0.034 0.000 0.986 156 Q HN 0.653 nan 8.270 nan 0.000 0.487 157 N N -0.799 117.900 118.700 -0.001 0.000 2.489 157 N HA 0.229 4.969 4.740 0.001 0.000 0.284 157 N C 0.590 176.070 175.510 -0.050 0.000 1.158 157 N CA 0.453 53.493 53.050 -0.015 0.000 0.965 157 N CB 1.255 39.734 38.487 -0.014 0.000 1.195 157 N HN 0.147 nan 8.380 nan 0.000 0.506 158 G N -1.036 107.734 108.800 -0.049 0.000 2.143 158 G HA2 -0.216 3.744 3.960 0.001 0.000 0.248 158 G HA3 -0.216 3.744 3.960 0.001 0.000 0.248 158 G C -0.578 174.254 174.900 -0.115 0.000 0.991 158 G CA 0.374 45.424 45.100 -0.082 0.000 0.689 158 G HN 0.578 nan 8.290 nan 0.000 0.522 159 V N 0.407 120.282 119.914 -0.065 0.000 2.472 159 V HA 0.792 4.912 4.120 0.001 0.000 0.290 159 V C 0.062 176.170 176.094 0.023 0.000 1.037 159 V CA -0.753 61.524 62.300 -0.038 0.000 0.908 159 V CB 1.731 33.590 31.823 0.060 0.000 0.985 159 V HN 0.261 nan 8.190 nan 0.000 0.454 160 L N 5.209 126.454 121.223 0.036 0.000 2.439 160 L HA 0.581 4.922 4.340 0.001 0.000 0.270 160 L C -0.520 176.402 176.870 0.087 0.000 0.972 160 L CA -0.187 54.690 54.840 0.062 0.000 0.836 160 L CB 2.181 44.259 42.059 0.033 0.000 1.255 160 L HN 0.584 nan 8.230 nan 0.000 0.404 161 N N 1.614 120.386 118.700 0.120 0.000 2.361 161 N HA 0.588 5.329 4.740 0.001 0.000 0.302 161 N C -1.095 174.496 175.510 0.134 0.000 1.074 161 N CA -0.473 52.622 53.050 0.074 0.000 0.850 161 N CB 2.381 40.900 38.487 0.053 0.000 1.228 161 N HN 0.411 nan 8.380 nan 0.000 0.491 162 S N 0.909 116.629 115.700 0.032 0.000 2.538 162 S HA 0.681 5.151 4.470 0.001 0.000 0.288 162 S C -1.794 172.877 174.600 0.118 0.000 1.108 162 S CA -0.725 57.589 58.200 0.189 0.000 0.971 162 S CB 0.452 63.746 63.200 0.157 0.000 1.041 162 S HN 0.418 nan 8.310 nan 0.000 0.483 163 W N 2.363 123.751 121.300 0.146 0.000 2.666 163 W HA 0.506 5.166 4.660 0.000 0.000 0.334 163 W C 0.517 177.127 176.519 0.152 0.000 1.051 163 W CA -0.814 56.636 57.345 0.175 0.000 1.224 163 W CB 0.720 30.282 29.460 0.171 0.000 1.405 163 W HN 0.680 nan 8.180 nan 0.000 0.513 164 T N -1.239 113.531 114.554 0.359 0.000 2.882 164 T HA 0.304 4.655 4.350 0.001 0.000 0.287 164 T C 0.018 174.872 174.700 0.258 0.000 1.014 164 T CA -0.791 61.446 62.100 0.229 0.000 1.049 164 T CB 1.144 70.089 68.868 0.128 0.000 1.001 164 T HN 0.268 nan 8.240 nan 0.000 0.525 165 D N 0.874 121.369 120.400 0.158 0.000 2.360 165 D HA 0.096 4.736 4.640 0.001 0.000 0.242 165 D C 0.461 176.763 176.300 0.003 0.000 1.184 165 D CA -0.220 53.866 54.000 0.142 0.000 0.930 165 D CB 0.500 41.351 40.800 0.084 0.000 1.161 165 D HN 0.704 nan 8.370 nan 0.000 0.447 166 Q N 0.841 120.573 119.800 -0.113 0.000 2.283 166 Q HA -0.101 4.239 4.340 0.001 0.000 0.301 166 Q C -0.599 175.236 176.000 -0.276 0.000 1.063 166 Q CA 0.193 55.687 55.803 -0.515 0.000 0.952 166 Q CB 0.404 28.898 28.738 -0.405 0.000 1.166 166 Q HN 0.295 nan 8.270 nan 0.000 0.381 167 D N 1.640 121.854 120.400 -0.309 0.000 2.425 167 D HA -0.005 4.636 4.640 0.001 0.000 0.247 167 D C 0.383 176.607 176.300 -0.127 0.000 1.147 167 D CA 0.316 54.213 54.000 -0.172 0.000 0.879 167 D CB 0.861 41.566 40.800 -0.159 0.000 1.179 167 D HN 0.542 nan 8.370 nan 0.000 0.456 168 S N 2.828 118.481 115.700 -0.080 0.000 2.419 168 S HA -0.152 4.318 4.470 0.001 0.000 0.235 168 S C 1.288 175.856 174.600 -0.053 0.000 1.019 168 S CA 1.089 59.257 58.200 -0.054 0.000 0.982 168 S CB -0.012 63.169 63.200 -0.032 0.000 0.789 168 S HN 0.553 nan 8.310 nan 0.000 0.490 169 K N -0.218 120.146 120.400 -0.059 0.000 2.370 169 K HA 0.214 4.535 4.320 0.001 0.000 0.194 169 K C 0.858 177.420 176.600 -0.064 0.000 1.070 169 K CA 0.345 56.601 56.287 -0.052 0.000 0.998 169 K CB 0.242 32.718 32.500 -0.041 0.000 0.911 169 K HN 0.035 nan 8.250 nan 0.000 0.533 170 D N 0.134 120.484 120.400 -0.083 0.000 2.379 170 D HA 0.082 4.722 4.640 0.001 0.000 0.218 170 D C 0.056 176.277 176.300 -0.131 0.000 1.006 170 D CA 0.473 54.417 54.000 -0.093 0.000 0.893 170 D CB 0.574 41.322 40.800 -0.088 0.000 1.019 170 D HN -0.120 nan 8.370 nan 0.000 0.503 171 S N -0.882 114.720 115.700 -0.164 0.000 3.361 171 S HA -0.159 4.311 4.470 0.001 0.000 0.288 171 S C 0.616 175.070 174.600 -0.243 0.000 1.269 171 S CA 0.998 59.072 58.200 -0.211 0.000 0.976 171 S CB -2.199 60.876 63.200 -0.209 0.000 1.162 171 S HN 0.550 nan 8.310 nan 0.000 0.643 172 T N -1.288 113.128 114.554 -0.230 0.000 2.910 172 T HA 0.787 5.137 4.350 0.001 0.000 0.279 172 T C -0.366 174.060 174.700 -0.457 0.000 0.989 172 T CA -0.595 61.409 62.100 -0.160 0.000 0.968 172 T CB 1.132 69.956 68.868 -0.074 0.000 1.135 172 T HN 0.167 nan 8.240 nan 0.000 0.562 173 Y N -0.952 119.142 120.300 -0.343 0.000 2.602 173 Y HA 0.693 5.244 4.550 0.001 0.000 0.342 173 Y C 0.289 175.748 175.900 -0.736 0.000 1.029 173 Y CA -0.928 56.887 58.100 -0.475 0.000 1.080 173 Y CB 2.640 40.804 38.460 -0.492 0.000 1.284 173 Y HN 0.804 nan 8.280 nan 0.000 0.485 174 S N 1.765 117.391 115.700 -0.124 0.000 2.546 174 S HA 0.771 5.241 4.470 0.001 0.000 0.274 174 S C -1.321 173.428 174.600 0.248 0.000 1.121 174 S CA -0.872 57.384 58.200 0.093 0.000 0.887 174 S CB 1.844 65.086 63.200 0.069 0.000 1.094 174 S HN 0.597 nan 8.310 nan 0.000 0.474 175 M N 0.509 120.276 119.600 0.279 0.000 2.433 175 M HA 0.772 5.253 4.480 0.001 0.000 0.290 175 M C -0.957 175.378 176.300 0.058 0.000 1.173 175 M CA -0.391 54.907 55.300 -0.003 0.000 0.905 175 M CB 2.119 34.403 32.600 -0.527 0.000 1.692 175 M HN 0.378 nan 8.290 nan 0.000 0.462 176 S N 1.673 117.398 115.700 0.043 0.000 2.449 176 S HA 0.757 5.227 4.470 0.001 0.000 0.310 176 S C -1.125 173.469 174.600 -0.009 0.000 1.096 176 S CA -0.473 57.793 58.200 0.111 0.000 1.095 176 S CB 1.027 64.365 63.200 0.231 0.000 1.007 176 S HN 0.890 nan 8.310 nan 0.000 0.474 177 S N 3.746 119.447 115.700 0.003 0.000 2.530 177 S HA 0.572 5.043 4.470 0.001 0.000 0.322 177 S C -0.795 173.940 174.600 0.225 0.000 1.085 177 S CA -0.451 57.829 58.200 0.134 0.000 1.096 177 S CB 0.688 64.005 63.200 0.195 0.000 0.988 177 S HN 0.751 nan 8.310 nan 0.000 0.466 178 T N 5.714 120.327 114.554 0.098 0.000 2.756 178 T HA 0.412 4.762 4.350 0.001 0.000 0.290 178 T C -0.695 173.881 174.700 -0.207 0.000 0.985 178 T CA -0.379 61.697 62.100 -0.040 0.000 0.955 178 T CB 0.819 69.650 68.868 -0.063 0.000 0.930 178 T HN 0.554 nan 8.240 nan 0.000 0.451 179 L N 4.416 125.320 121.223 -0.531 0.000 2.265 179 L HA 0.574 4.915 4.340 0.001 0.000 0.289 179 L C -0.250 176.344 176.870 -0.459 0.000 1.033 179 L CA 0.202 54.595 54.840 -0.744 0.000 0.814 179 L CB 0.955 42.085 42.059 -1.548 0.000 1.203 179 L HN 0.524 nan 8.230 nan 0.000 0.423 180 T N 7.151 121.526 114.554 -0.299 0.000 2.797 180 T HA 0.714 5.064 4.350 0.001 0.000 0.279 180 T C -0.546 174.057 174.700 -0.162 0.000 0.991 180 T CA -0.417 61.556 62.100 -0.211 0.000 0.979 180 T CB 0.937 69.719 68.868 -0.144 0.000 0.943 180 T HN 0.663 nan 8.240 nan 0.000 0.444 181 L N -0.309 120.832 121.223 -0.137 0.000 2.479 181 L HA 0.757 5.097 4.340 0.001 0.000 0.255 181 L C -0.300 176.552 176.870 -0.030 0.000 1.026 181 L CA -1.308 53.493 54.840 -0.066 0.000 0.842 181 L CB 1.378 43.417 42.059 -0.032 0.000 1.444 181 L HN 0.355 nan 8.230 nan 0.000 0.409 182 T N 0.382 114.943 114.554 0.012 0.000 2.906 182 T HA 0.012 4.362 4.350 0.001 0.000 0.320 182 T C 1.038 175.788 174.700 0.083 0.000 1.088 182 T CA 0.191 62.311 62.100 0.034 0.000 1.120 182 T CB 1.113 70.007 68.868 0.044 0.000 1.000 182 T HN 0.805 nan 8.240 nan 0.000 0.550 183 K N 1.488 121.934 120.400 0.076 0.000 2.009 183 K HA -0.209 4.111 4.320 0.001 0.000 0.210 183 K C 1.442 178.154 176.600 0.185 0.000 1.049 183 K CA 2.213 58.582 56.287 0.135 0.000 0.929 183 K CB -0.226 32.326 32.500 0.088 0.000 0.714 183 K HN 0.560 nan 8.250 nan 0.000 0.440 184 D N 0.231 120.702 120.400 0.120 0.000 2.123 184 D HA -0.177 4.463 4.640 0.001 0.000 0.196 184 D C 1.803 178.185 176.300 0.136 0.000 0.992 184 D CA 1.374 55.437 54.000 0.105 0.000 0.833 184 D CB 0.019 40.860 40.800 0.069 0.000 0.954 184 D HN 0.422 nan 8.370 nan 0.000 0.455 185 E N -0.881 119.413 120.200 0.157 0.000 2.150 185 E HA -0.225 4.125 4.350 0.001 0.000 0.193 185 E C 1.742 178.533 176.600 0.318 0.000 0.985 185 E CA 0.546 57.071 56.400 0.208 0.000 0.814 185 E CB -0.060 29.725 29.700 0.142 0.000 0.752 185 E HN 0.417 nan 8.360 nan 0.000 0.466 186 Y N 1.595 121.994 120.300 0.165 0.000 2.263 186 Y HA -0.079 4.471 4.550 0.000 0.000 0.292 186 Y C 1.765 177.827 175.900 0.270 0.000 1.130 186 Y CA 1.445 59.674 58.100 0.216 0.000 1.179 186 Y CB 0.126 38.613 38.460 0.046 0.000 0.998 186 Y HN 0.008 nan 8.280 nan 0.000 0.532 187 E N 0.199 120.410 120.200 0.017 0.000 2.347 187 E HA -0.124 4.226 4.350 0.001 0.000 0.196 187 E C 1.835 178.411 176.600 -0.040 0.000 1.008 187 E CA 0.619 56.968 56.400 -0.084 0.000 0.852 187 E CB -0.144 29.565 29.700 0.016 0.000 0.783 187 E HN 0.428 nan 8.360 nan 0.000 0.505 188 R N -0.188 120.341 120.500 0.048 0.000 2.310 188 R HA 0.077 4.417 4.340 0.001 0.000 0.202 188 R C -0.016 176.102 176.300 -0.303 0.000 0.933 188 R CA 0.336 56.392 56.100 -0.072 0.000 1.054 188 R CB 0.175 30.445 30.300 -0.050 0.000 0.985 188 R HN 0.146 nan 8.270 nan 0.000 0.489 189 H N -2.954 116.079 119.070 -0.062 0.000 2.907 189 H HA 0.330 4.886 4.556 0.001 0.000 0.361 189 H C 0.140 175.387 175.328 -0.135 0.000 1.194 189 H CA -0.878 55.092 56.048 -0.130 0.000 1.152 189 H CB 1.377 31.005 29.762 -0.225 0.000 1.867 189 H HN -0.183 nan 8.280 nan 0.000 0.561 190 N N -0.569 118.080 118.700 -0.085 0.000 2.672 190 N HA 0.009 4.749 4.740 0.001 0.000 0.229 190 N C -0.124 175.311 175.510 -0.124 0.000 1.043 190 N CA 0.273 53.293 53.050 -0.051 0.000 0.932 190 N CB 0.630 39.091 38.487 -0.043 0.000 1.500 190 N HN 0.320 nan 8.380 nan 0.000 0.445 191 S N 0.240 115.779 115.700 -0.269 0.000 2.465 191 S HA 0.343 4.813 4.470 0.001 0.000 0.279 191 S C -1.490 172.769 174.600 -0.569 0.000 1.201 191 S CA -0.389 57.632 58.200 -0.300 0.000 1.053 191 S CB -0.104 62.989 63.200 -0.179 0.000 0.953 191 S HN 0.205 nan 8.310 nan 0.000 0.488 192 Y N 2.659 122.707 120.300 -0.420 0.000 2.350 192 Y HA 0.455 5.005 4.550 0.001 0.000 0.338 192 Y C 0.507 176.254 175.900 -0.255 0.000 0.961 192 Y CA -0.614 57.263 58.100 -0.371 0.000 1.100 192 Y CB 2.300 40.362 38.460 -0.662 0.000 1.179 192 Y HN 0.483 nan 8.280 nan 0.000 0.454 193 T N 2.522 117.131 114.554 0.091 0.000 2.912 193 T HA 0.489 4.839 4.350 0.001 0.000 0.299 193 T C -1.161 173.473 174.700 -0.109 0.000 1.052 193 T CA -0.773 61.328 62.100 0.002 0.000 0.996 193 T CB 0.703 69.538 68.868 -0.055 0.000 1.070 193 T HN 0.729 nan 8.240 nan 0.000 0.465 194 c N 1.723 120.099 118.600 -0.374 0.000 2.340 194 c HA 0.787 5.358 4.570 0.001 0.000 0.323 194 c C -0.283 173.544 174.090 -0.437 0.000 1.260 194 c CA -1.015 54.847 56.329 -0.777 0.000 1.464 194 c CB -0.002 41.693 42.510 -1.358 0.000 2.156 194 c HN 0.905 nan 8.230 nan 0.000 0.476 195 E N 1.922 121.903 120.200 -0.366 0.000 2.166 195 E HA 0.599 4.950 4.350 0.001 0.000 0.275 195 E C -0.455 176.008 176.600 -0.227 0.000 0.941 195 E CA -0.361 55.902 56.400 -0.228 0.000 0.784 195 E CB 2.072 31.681 29.700 -0.151 0.000 1.115 195 E HN 0.923 nan 8.360 nan 0.000 0.399 196 A N 2.920 125.629 122.820 -0.185 0.000 2.256 196 A HA 0.386 4.706 4.320 0.001 0.000 0.317 196 A C -0.303 177.214 177.584 -0.111 0.000 1.318 196 A CA -0.605 51.328 52.037 -0.175 0.000 0.894 196 A CB 0.633 19.517 19.000 -0.193 0.000 1.165 196 A HN 0.485 nan 8.150 nan 0.000 0.525 197 T N 3.699 118.199 114.554 -0.090 0.000 2.749 197 T HA 0.451 4.801 4.350 0.001 0.000 0.287 197 T C -0.459 174.234 174.700 -0.010 0.000 0.970 197 T CA 0.056 62.130 62.100 -0.044 0.000 0.980 197 T CB 0.088 68.929 68.868 -0.046 0.000 0.924 197 T HN 0.703 nan 8.240 nan 0.000 0.456 198 H N 1.995 121.005 119.070 -0.099 0.000 2.895 198 H HA 0.316 4.872 4.556 0.001 0.000 0.373 198 H C 0.788 176.091 175.328 -0.042 0.000 1.174 198 H CA -0.741 55.251 56.048 -0.094 0.000 1.144 198 H CB 1.898 31.578 29.762 -0.136 0.000 1.793 198 H HN 0.582 nan 8.280 nan 0.000 0.551 199 K N 1.206 121.349 120.400 -0.428 0.000 2.228 199 K HA -0.135 4.185 4.320 0.001 0.000 0.205 199 K C 1.036 177.667 176.600 0.051 0.000 1.045 199 K CA 2.092 58.262 56.287 -0.195 0.000 0.931 199 K CB -0.038 32.280 32.500 -0.303 0.000 0.727 199 K HN 0.631 nan 8.250 nan 0.000 0.458 200 T N -2.134 112.617 114.554 0.328 0.000 3.163 200 T HA 0.046 4.397 4.350 0.001 0.000 0.260 200 T C 0.406 175.185 174.700 0.131 0.000 1.156 200 T CA 0.100 62.349 62.100 0.248 0.000 1.072 200 T CB 0.073 69.103 68.868 0.271 0.000 0.937 200 T HN 0.084 nan 8.240 nan 0.000 0.528 201 S N 0.119 115.877 115.700 0.098 0.000 2.583 201 S HA 0.347 4.817 4.470 0.001 0.000 0.294 201 S C 0.839 175.456 174.600 0.028 0.000 1.121 201 S CA -0.097 58.134 58.200 0.052 0.000 0.910 201 S CB 1.016 64.241 63.200 0.042 0.000 1.102 201 S HN 0.384 nan 8.310 nan 0.000 0.451 202 T N 0.872 115.435 114.554 0.016 0.000 3.007 202 T HA 0.134 4.485 4.350 0.001 0.000 0.270 202 T C 0.666 175.365 174.700 -0.001 0.000 1.107 202 T CA 0.607 62.709 62.100 0.004 0.000 1.118 202 T CB -0.201 68.669 68.868 0.003 0.000 0.889 202 T HN 0.402 nan 8.240 nan 0.000 0.506 203 S N 3.542 119.243 115.700 0.001 0.000 2.437 203 S HA 0.509 4.980 4.470 0.001 0.000 0.305 203 S C -2.434 172.159 174.600 -0.011 0.000 1.109 203 S CA -1.261 56.934 58.200 -0.007 0.000 1.099 203 S CB 1.507 64.704 63.200 -0.006 0.000 1.004 203 S HN 0.346 nan 8.310 nan 0.000 0.475 204 P HA 0.270 nan 4.420 nan 0.000 0.274 204 P C -0.815 176.458 177.300 -0.046 0.000 1.231 204 P CA -0.513 62.564 63.100 -0.038 0.000 0.790 204 P CB 0.509 32.178 31.700 -0.052 0.000 0.951 205 I N 2.371 122.905 120.570 -0.060 0.000 2.337 205 I HA 0.146 4.317 4.170 0.001 0.000 0.291 205 I C 0.405 176.471 176.117 -0.085 0.000 1.046 205 I CA -0.544 60.718 61.300 -0.064 0.000 1.324 205 I CB 0.592 38.550 38.000 -0.069 0.000 1.409 205 I HN 0.048 nan 8.210 nan 0.000 0.494 206 V N 7.375 127.246 119.914 -0.071 0.000 2.435 206 V HA 0.452 4.572 4.120 0.001 0.000 0.290 206 V C 0.050 176.101 176.094 -0.072 0.000 1.030 206 V CA -0.710 61.540 62.300 -0.083 0.000 0.881 206 V CB 1.931 33.715 31.823 -0.065 0.000 0.983 206 V HN 0.576 nan 8.190 nan 0.000 0.445 207 K N 2.844 123.189 120.400 -0.091 0.000 2.443 207 K HA 0.803 5.124 4.320 0.001 0.000 0.252 207 K C -0.672 175.907 176.600 -0.035 0.000 0.933 207 K CA -0.224 56.028 56.287 -0.059 0.000 0.792 207 K CB 2.173 34.628 32.500 -0.075 0.000 1.185 207 K HN 0.971 nan 8.250 nan 0.000 0.425 208 S N 1.202 116.916 115.700 0.023 0.000 2.643 208 S HA 0.835 5.305 4.470 0.001 0.000 0.270 208 S C -1.292 173.407 174.600 0.164 0.000 1.166 208 S CA -1.041 57.186 58.200 0.046 0.000 0.815 208 S CB 0.932 64.110 63.200 -0.037 0.000 1.139 208 S HN 0.477 nan 8.310 nan 0.000 0.472 209 F N -1.011 119.007 119.950 0.113 0.000 2.645 209 F HA 0.728 5.256 4.527 0.001 0.000 0.310 209 F C -1.444 174.454 175.800 0.162 0.000 1.102 209 F CA -1.071 56.996 58.000 0.112 0.000 0.952 209 F CB 1.065 40.129 39.000 0.105 0.000 1.326 209 F HN 0.667 nan 8.300 nan 0.000 0.456 210 N N 2.012 120.922 118.700 0.350 0.000 2.417 210 N HA 0.386 5.126 4.740 0.001 0.000 0.274 210 N C -0.694 175.041 175.510 0.376 0.000 0.987 210 N CA -1.011 52.179 53.050 0.234 0.000 0.912 210 N CB 1.980 40.539 38.487 0.119 0.000 1.177 210 N HN 0.584 nan 8.380 nan 0.000 0.490 211 R N 0.000 120.728 120.500 0.380 0.000 2.786 211 R HA 0.000 4.340 4.340 0.001 0.000 0.208 211 R CA 0.000 56.294 56.100 0.324 0.000 0.921 211 R CB 0.000 30.417 30.300 0.195 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535