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 2h66_1_J DATA FIRST_RESID 2 DATA SEQUENCE PTYVGKEAPF FKAEAVFGDN SFGEVNLTQF IGKKYVLLYF YPLDFTFVCP DATA SEQUENCE SEIIALDKAL DAFHERNVEL LGCSVDSKYT HLAWKKTPLA KGGIGNIKHT DATA SEQUENCE LLSDITKSIS KDYNVLFDDS VSLRAFVLID MNGIVQHLLV NNLAIGRSVD DATA SEQUENCE EILRIIDAIQ HHE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.271 177.300 -0.049 0.000 1.155 2 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 2 P CB 0.000 31.694 31.700 -0.009 0.000 0.726 3 T N -0.783 113.705 114.554 -0.111 0.000 2.795 3 T HA 0.185 4.530 4.350 -0.008 0.000 0.314 3 T C 0.985 175.581 174.700 -0.174 0.000 1.069 3 T CA 0.110 62.051 62.100 -0.265 0.000 1.071 3 T CB 0.386 69.057 68.868 -0.329 0.000 0.988 3 T HN 0.552 nan 8.240 nan 0.000 0.543 4 Y N -1.218 119.068 120.300 -0.024 0.000 2.457 4 Y HA 0.528 5.073 4.550 -0.008 0.000 0.263 4 Y C 0.285 176.193 175.900 0.013 0.000 1.164 4 Y CA -1.179 56.909 58.100 -0.020 0.000 1.274 4 Y CB -0.714 37.706 38.460 -0.067 0.000 1.097 4 Y HN 0.261 nan 8.280 nan 0.000 0.523 5 V N 2.771 122.581 119.914 -0.174 0.000 2.485 5 V HA 0.295 4.410 4.120 -0.008 0.000 0.287 5 V C 1.287 177.406 176.094 0.041 0.000 1.022 5 V CA 1.072 63.363 62.300 -0.015 0.000 1.067 5 V CB 0.177 31.942 31.823 -0.097 0.000 0.967 5 V HN 0.828 nan 8.190 nan 0.000 0.479 6 G N 4.053 112.909 108.800 0.094 0.000 2.176 6 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.253 6 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.253 6 G C 0.197 175.145 174.900 0.080 0.000 0.979 6 G CA 0.407 45.554 45.100 0.078 0.000 0.641 6 G HN 0.595 nan 8.290 nan 0.000 0.530 7 K N -0.002 120.461 120.400 0.106 0.000 2.208 7 K HA 0.500 4.815 4.320 -0.008 0.000 0.241 7 K C 0.036 176.705 176.600 0.115 0.000 1.087 7 K CA -0.805 55.540 56.287 0.097 0.000 0.883 7 K CB 1.049 33.607 32.500 0.097 0.000 1.360 7 K HN 0.221 nan 8.250 nan 0.000 0.496 8 E N 0.590 120.844 120.200 0.090 0.000 2.383 8 E HA 0.202 4.547 4.350 -0.008 0.000 0.264 8 E C -0.602 176.045 176.600 0.078 0.000 1.050 8 E CA -0.354 56.095 56.400 0.082 0.000 0.896 8 E CB 0.505 30.241 29.700 0.060 0.000 0.982 8 E HN 0.556 nan 8.360 nan 0.000 0.424 9 A N 3.497 126.364 122.820 0.079 0.000 2.440 9 A HA 0.371 4.686 4.320 -0.008 0.000 0.251 9 A C -2.081 175.485 177.584 -0.031 0.000 1.089 9 A CA -1.229 50.824 52.037 0.027 0.000 0.779 9 A CB -0.486 18.627 19.000 0.188 0.000 1.022 9 A HN 0.426 nan 8.150 nan 0.000 0.492 10 P HA 0.142 nan 4.420 nan 0.000 0.268 10 P C -0.227 177.170 177.300 0.161 0.000 1.204 10 P CA -0.059 62.947 63.100 -0.156 0.000 0.768 10 P CB 0.165 31.576 31.700 -0.482 0.000 0.842 11 F N 5.317 125.297 119.950 0.050 0.000 2.595 11 F HA 0.298 4.820 4.527 -0.008 0.000 0.359 11 F C -0.133 175.784 175.800 0.195 0.000 1.147 11 F CA 0.471 58.496 58.000 0.041 0.000 1.341 11 F CB -0.061 38.933 39.000 -0.011 0.000 1.104 11 F HN 0.296 nan 8.300 nan 0.000 0.603 12 F N 3.601 122.996 119.950 -0.925 0.000 2.641 12 F HA 0.567 5.090 4.527 -0.008 0.000 0.308 12 F C -1.716 173.534 175.800 -0.918 0.000 1.105 12 F CA -1.342 56.259 58.000 -0.665 0.000 0.964 12 F CB 1.287 40.162 39.000 -0.210 0.000 1.294 12 F HN 0.566 nan 8.300 nan 0.000 0.442 13 K N 2.529 122.763 120.400 -0.278 0.000 2.469 13 K HA 0.970 5.285 4.320 -0.008 0.000 0.254 13 K C -2.046 174.594 176.600 0.066 0.000 0.939 13 K CA -0.908 55.320 56.287 -0.097 0.000 0.812 13 K CB 2.485 34.961 32.500 -0.040 0.000 1.301 13 K HN 1.512 nan 8.250 nan 0.000 0.433 14 A N 2.042 124.904 122.820 0.070 0.000 2.604 14 A HA 0.386 4.702 4.320 -0.008 0.000 0.295 14 A C -1.365 176.221 177.584 0.004 0.000 1.067 14 A CA -0.911 51.142 52.037 0.026 0.000 0.683 14 A CB 1.227 20.225 19.000 -0.004 0.000 1.281 14 A HN 0.819 nan 8.150 nan 0.000 0.407 15 E N 0.034 120.214 120.200 -0.033 0.000 2.392 15 E HA 0.499 4.845 4.350 -0.008 0.000 0.259 15 E C 0.150 176.694 176.600 -0.094 0.000 1.108 15 E CA 0.315 56.679 56.400 -0.060 0.000 0.916 15 E CB 1.154 30.775 29.700 -0.132 0.000 0.989 15 E HN 0.994 nan 8.360 nan 0.000 0.432 16 A N 1.364 124.118 122.820 -0.109 0.000 2.609 16 A HA 0.518 4.833 4.320 -0.008 0.000 0.291 16 A C -1.316 176.194 177.584 -0.123 0.000 1.096 16 A CA -0.720 51.195 52.037 -0.203 0.000 0.684 16 A CB 1.521 20.251 19.000 -0.451 0.000 1.282 16 A HN 0.297 nan 8.150 nan 0.000 0.412 17 V N 1.470 121.319 119.914 -0.107 0.000 2.347 17 V HA 0.480 4.595 4.120 -0.008 0.000 0.280 17 V C -0.684 175.317 176.094 -0.155 0.000 1.021 17 V CA -0.145 62.179 62.300 0.040 0.000 0.847 17 V CB 0.344 32.261 31.823 0.157 0.000 0.990 17 V HN 0.669 nan 8.190 nan 0.000 0.444 18 F N 1.813 121.803 119.950 0.067 0.000 2.380 18 F HA 0.508 5.031 4.527 -0.007 0.000 0.319 18 F C 1.807 177.609 175.800 0.004 0.000 1.113 18 F CA 0.373 58.397 58.000 0.039 0.000 1.056 18 F CB 0.707 39.734 39.000 0.046 0.000 1.289 18 F HN 0.545 nan 8.300 nan 0.000 0.515 19 G N 0.122 109.048 108.800 0.210 0.000 2.469 19 G HA2 -0.313 3.643 3.960 -0.008 0.000 0.220 19 G HA3 -0.313 3.643 3.960 -0.008 0.000 0.220 19 G C 1.063 176.003 174.900 0.067 0.000 1.136 19 G CA 1.207 46.364 45.100 0.095 0.000 0.759 19 G HN 0.749 nan 8.290 nan 0.000 0.562 20 D N -0.665 119.787 120.400 0.087 0.000 2.363 20 D HA 0.019 4.654 4.640 -0.008 0.000 0.226 20 D C 1.077 177.385 176.300 0.013 0.000 1.020 20 D CA 0.214 54.236 54.000 0.036 0.000 0.892 20 D CB -0.352 40.459 40.800 0.019 0.000 0.900 20 D HN 0.176 nan 8.370 nan 0.000 0.531 21 N N -1.061 117.654 118.700 0.026 0.000 2.965 21 N HA -0.178 4.558 4.740 -0.008 0.000 0.232 21 N C -0.489 174.935 175.510 -0.145 0.000 0.913 21 N CA 1.073 54.099 53.050 -0.039 0.000 0.981 21 N CB -1.775 36.678 38.487 -0.057 0.000 1.077 21 N HN 0.536 nan 8.380 nan 0.000 0.589 22 S N -0.518 115.142 115.700 -0.066 0.000 2.614 22 S HA 0.600 5.065 4.470 -0.008 0.000 0.265 22 S C 0.317 174.942 174.600 0.041 0.000 1.303 22 S CA -0.543 57.583 58.200 -0.124 0.000 1.000 22 S CB 0.821 64.010 63.200 -0.020 0.000 0.935 22 S HN 0.182 nan 8.310 nan 0.000 0.551 23 F N 0.119 120.151 119.950 0.137 0.000 2.397 23 F HA 0.706 5.228 4.527 -0.007 0.000 0.331 23 F C 1.219 177.169 175.800 0.250 0.000 1.090 23 F CA -0.232 57.852 58.000 0.140 0.000 1.065 23 F CB 1.926 40.931 39.000 0.010 0.000 1.184 23 F HN 0.982 nan 8.300 nan 0.000 0.499 24 G N 1.282 110.422 108.800 0.566 0.000 2.634 24 G HA2 0.431 4.386 3.960 -0.008 0.000 0.309 24 G HA3 0.431 4.386 3.960 -0.008 0.000 0.309 24 G C -2.239 172.874 174.900 0.355 0.000 1.299 24 G CA -0.668 44.740 45.100 0.513 0.000 0.798 24 G HN 0.525 nan 8.290 nan 0.000 0.490 25 E N -1.140 119.244 120.200 0.307 0.000 2.238 25 E HA 0.642 4.987 4.350 -0.008 0.000 0.267 25 E C -1.227 175.499 176.600 0.210 0.000 0.887 25 E CA -0.631 55.879 56.400 0.182 0.000 0.769 25 E CB 2.464 32.230 29.700 0.110 0.000 1.187 25 E HN 0.319 nan 8.360 nan 0.000 0.416 26 V N 4.602 124.596 119.914 0.134 0.000 2.588 26 V HA 0.499 4.615 4.120 -0.008 0.000 0.304 26 V C -0.598 175.527 176.094 0.052 0.000 1.042 26 V CA -0.992 61.391 62.300 0.137 0.000 0.877 26 V CB 1.687 33.640 31.823 0.216 0.000 0.996 26 V HN 0.764 nan 8.190 nan 0.000 0.425 27 N N 3.543 122.180 118.700 -0.105 0.000 2.357 27 N HA 0.313 5.048 4.740 -0.008 0.000 0.284 27 N C 0.245 175.420 175.510 -0.559 0.000 1.236 27 N CA -0.839 51.974 53.050 -0.395 0.000 0.774 27 N CB 2.334 40.678 38.487 -0.238 0.000 1.534 27 N HN 0.443 nan 8.380 nan 0.000 0.478 28 L N 1.285 121.851 121.223 -1.095 0.000 2.127 28 L HA -0.125 4.210 4.340 -0.008 0.000 0.211 28 L C 2.261 179.052 176.870 -0.133 0.000 1.089 28 L CA 2.693 57.146 54.840 -0.645 0.000 0.757 28 L CB -0.981 40.625 42.059 -0.755 0.000 0.899 28 L HN 0.919 nan 8.230 nan 0.000 0.434 29 T N -2.412 112.109 114.554 -0.055 0.000 2.962 29 T HA -0.245 4.100 4.350 -0.008 0.000 0.270 29 T C 1.709 176.354 174.700 -0.093 0.000 1.088 29 T CA 1.104 63.213 62.100 0.015 0.000 1.127 29 T CB -0.610 68.311 68.868 0.088 0.000 0.883 29 T HN 0.747 nan 8.240 nan 0.000 0.493 30 Q N -0.254 119.385 119.800 -0.269 0.000 2.437 30 Q HA 0.003 4.338 4.340 -0.008 0.000 0.210 30 Q C 1.341 177.067 176.000 -0.458 0.000 0.972 30 Q CA 1.001 56.560 55.803 -0.405 0.000 0.903 30 Q CB -0.559 27.839 28.738 -0.566 0.000 0.967 30 Q HN 0.674 nan 8.270 nan 0.000 0.486 31 F N 0.589 120.537 119.950 -0.004 0.000 2.678 31 F HA 0.340 4.862 4.527 -0.008 0.000 0.291 31 F C 0.951 176.752 175.800 0.002 0.000 1.123 31 F CA -0.714 57.294 58.000 0.012 0.000 1.395 31 F CB 0.549 39.564 39.000 0.025 0.000 1.121 31 F HN -0.080 nan 8.300 nan 0.000 0.592 32 I N 1.016 121.670 120.570 0.139 0.000 2.648 32 I HA 0.112 4.277 4.170 -0.008 0.000 0.284 32 I C 1.497 177.645 176.117 0.051 0.000 1.153 32 I CA 0.835 62.186 61.300 0.084 0.000 1.426 32 I CB 0.189 38.227 38.000 0.062 0.000 1.381 32 I HN 0.470 nan 8.210 nan 0.000 0.571 33 G N 4.985 113.805 108.800 0.033 0.000 2.184 33 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.264 33 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.264 33 G C 0.852 175.774 174.900 0.037 0.000 0.975 33 G CA 0.739 45.853 45.100 0.024 0.000 0.642 33 G HN 0.717 nan 8.290 nan 0.000 0.536 34 K N -0.897 119.541 120.400 0.063 0.000 2.410 34 K HA 0.263 4.578 4.320 -0.008 0.000 0.204 34 K C 0.701 177.376 176.600 0.125 0.000 1.268 34 K CA 0.235 56.575 56.287 0.088 0.000 0.896 34 K CB 0.710 33.266 32.500 0.094 0.000 1.401 34 K HN 0.222 nan 8.250 nan 0.000 0.479 35 K N 0.814 121.314 120.400 0.167 0.000 2.385 35 K HA 0.355 4.670 4.320 -0.008 0.000 0.248 35 K C -1.282 175.384 176.600 0.110 0.000 0.955 35 K CA -0.762 55.642 56.287 0.194 0.000 0.816 35 K CB 1.853 34.516 32.500 0.271 0.000 1.250 35 K HN -0.106 nan 8.250 nan 0.000 0.434 36 Y N 0.542 120.875 120.300 0.056 0.000 2.397 36 Y HA 0.181 4.726 4.550 -0.008 0.000 0.335 36 Y C 0.190 176.053 175.900 -0.061 0.000 1.213 36 Y CA -0.154 57.961 58.100 0.026 0.000 1.391 36 Y CB 1.026 39.512 38.460 0.044 0.000 1.293 36 Y HN 0.110 nan 8.280 nan 0.000 0.557 37 V N 5.224 125.162 119.914 0.041 0.000 2.531 37 V HA 0.240 4.355 4.120 -0.008 0.000 0.301 37 V C -0.727 175.350 176.094 -0.029 0.000 1.034 37 V CA -1.050 61.174 62.300 -0.125 0.000 0.865 37 V CB 1.853 33.527 31.823 -0.249 0.000 0.995 37 V HN 0.554 nan 8.190 nan 0.000 0.424 38 L N 6.197 127.360 121.223 -0.101 0.000 2.277 38 L HA 0.529 4.864 4.340 -0.008 0.000 0.284 38 L C -0.803 175.983 176.870 -0.140 0.000 1.028 38 L CA -0.330 54.468 54.840 -0.070 0.000 0.835 38 L CB 1.038 42.998 42.059 -0.165 0.000 1.215 38 L HN 0.544 nan 8.230 nan 0.000 0.425 39 L N 6.447 127.583 121.223 -0.145 0.000 2.257 39 L HA 0.375 4.710 4.340 -0.008 0.000 0.290 39 L C -0.941 175.726 176.870 -0.339 0.000 1.044 39 L CA -0.683 53.926 54.840 -0.386 0.000 0.810 39 L CB 1.169 42.894 42.059 -0.558 0.000 1.193 39 L HN 0.538 nan 8.230 nan 0.000 0.425 40 Y N 2.982 122.956 120.300 -0.543 0.000 2.446 40 Y HA 0.703 5.248 4.550 -0.008 0.000 0.338 40 Y C -1.494 174.023 175.900 -0.638 0.000 1.055 40 Y CA -1.382 56.359 58.100 -0.599 0.000 1.101 40 Y CB 1.100 39.136 38.460 -0.707 0.000 1.221 40 Y HN 0.280 nan 8.280 nan 0.000 0.460 41 F N 3.145 122.936 119.950 -0.265 0.000 2.522 41 F HA 0.604 5.126 4.527 -0.009 0.000 0.324 41 F C -0.756 175.046 175.800 0.003 0.000 1.077 41 F CA -1.169 56.697 58.000 -0.223 0.000 0.944 41 F CB 1.673 40.543 39.000 -0.217 0.000 1.175 41 F HN 0.638 nan 8.300 nan 0.000 0.468 42 Y N 0.432 120.791 120.300 0.099 0.000 2.588 42 Y HA 0.639 5.184 4.550 -0.008 0.000 0.343 42 Y C -2.778 173.161 175.900 0.065 0.000 1.065 42 Y CA -2.997 55.160 58.100 0.095 0.000 1.038 42 Y CB 0.824 39.371 38.460 0.144 0.000 1.297 42 Y HN 0.200 nan 8.280 nan 0.000 0.467 43 P HA 0.021 nan 4.420 nan 0.000 0.213 43 P C -0.660 176.581 177.300 -0.099 0.000 1.170 43 P CA 1.486 64.571 63.100 -0.025 0.000 0.893 43 P CB 0.597 32.315 31.700 0.031 0.000 0.784 44 L N -2.305 118.932 121.223 0.025 0.000 2.518 44 L HA 0.338 4.673 4.340 -0.008 0.000 0.257 44 L C -0.882 175.955 176.870 -0.056 0.000 0.980 44 L CA -1.130 53.678 54.840 -0.052 0.000 0.837 44 L CB 2.184 44.196 42.059 -0.079 0.000 1.410 44 L HN -0.277 nan 8.230 nan 0.000 0.410 45 D N 0.476 120.683 120.400 -0.322 0.000 2.357 45 D HA 0.335 4.971 4.640 -0.008 0.000 0.242 45 D C 0.237 176.051 176.300 -0.809 0.000 1.153 45 D CA 0.394 53.670 54.000 -1.206 0.000 0.918 45 D CB 0.387 40.568 40.800 -1.031 0.000 1.181 45 D HN 0.429 nan 8.370 nan 0.000 0.435 46 F N -1.992 117.242 119.950 -1.194 0.000 3.057 46 F HA -0.295 4.229 4.527 -0.006 0.000 0.287 46 F C 1.186 176.876 175.800 -0.185 0.000 0.834 46 F CA 0.518 58.276 58.000 -0.403 0.000 1.147 46 F CB -1.835 36.968 39.000 -0.329 0.000 1.245 46 F HN 0.343 nan 8.300 nan 0.000 0.509 47 T N -3.139 111.405 114.554 -0.017 0.000 2.814 47 T HA 0.383 4.728 4.350 -0.008 0.000 0.284 47 T C 0.821 175.546 174.700 0.042 0.000 0.998 47 T CA -0.366 61.652 62.100 -0.137 0.000 0.935 47 T CB 0.549 69.354 68.868 -0.106 0.000 1.167 47 T HN -0.026 nan 8.240 nan 0.000 0.545 48 F N -0.326 119.687 119.950 0.105 0.000 2.811 48 F HA 0.285 4.807 4.527 -0.008 0.000 0.301 48 F C 0.905 176.762 175.800 0.096 0.000 1.151 48 F CA -1.109 56.950 58.000 0.099 0.000 1.412 48 F CB -0.900 38.144 39.000 0.072 0.000 1.113 48 F HN 0.154 nan 8.300 nan 0.000 0.579 49 V N 1.050 121.101 119.914 0.228 0.000 2.439 49 V HA -0.014 4.101 4.120 -0.008 0.000 0.271 49 V C 0.581 176.783 176.094 0.179 0.000 1.040 49 V CA -1.253 61.151 62.300 0.174 0.000 1.002 49 V CB -0.217 31.687 31.823 0.134 0.000 1.000 49 V HN 0.182 nan 8.190 nan 0.000 0.477 50 C N 8.699 128.085 119.300 0.143 0.000 2.465 50 C HA 0.055 4.510 4.460 -0.008 0.000 0.402 50 C C -0.822 174.220 174.990 0.087 0.000 1.448 50 C CA -0.556 58.528 59.018 0.109 0.000 1.589 50 C CB -0.510 27.270 27.740 0.067 0.000 2.535 50 C HN 0.740 nan 8.230 nan 0.000 0.600 51 P HA 0.060 nan 4.420 nan 0.000 0.237 51 P C 0.947 178.199 177.300 -0.081 0.000 1.723 51 P CA 0.360 63.444 63.100 -0.026 0.000 0.882 51 P CB -0.347 31.244 31.700 -0.181 0.000 1.810 52 S N -0.737 114.943 115.700 -0.033 0.000 2.399 52 S HA -0.216 4.249 4.470 -0.008 0.000 0.231 52 S C 1.895 176.463 174.600 -0.054 0.000 1.022 52 S CA 1.077 59.253 58.200 -0.041 0.000 0.983 52 S CB -0.566 62.626 63.200 -0.014 0.000 0.803 52 S HN 0.134 nan 8.310 nan 0.000 0.480 53 E N 1.736 121.908 120.200 -0.046 0.000 2.031 53 E HA -0.026 4.319 4.350 -0.008 0.000 0.193 53 E C 1.790 178.306 176.600 -0.141 0.000 0.994 53 E CA 1.433 57.797 56.400 -0.059 0.000 0.800 53 E CB -0.659 29.038 29.700 -0.006 0.000 0.752 53 E HN 0.652 nan 8.360 nan 0.000 0.447 54 I N 0.498 120.961 120.570 -0.177 0.000 2.248 54 I HA -0.294 3.872 4.170 -0.008 0.000 0.248 54 I C 1.890 177.958 176.117 -0.082 0.000 1.107 54 I CA 0.709 61.914 61.300 -0.157 0.000 1.373 54 I CB -0.270 37.610 38.000 -0.200 0.000 1.055 54 I HN 0.238 nan 8.210 nan 0.000 0.418 55 I N 0.649 121.151 120.570 -0.113 0.000 2.233 55 I HA -0.192 3.974 4.170 -0.008 0.000 0.243 55 I C 2.856 178.943 176.117 -0.051 0.000 1.093 55 I CA 1.528 62.776 61.300 -0.086 0.000 1.380 55 I CB -1.730 36.208 38.000 -0.103 0.000 1.067 55 I HN 0.169 nan 8.210 nan 0.000 0.413 56 A N 1.319 124.105 122.820 -0.056 0.000 1.892 56 A HA -0.199 4.117 4.320 -0.008 0.000 0.218 56 A C 2.434 180.004 177.584 -0.024 0.000 1.188 56 A CA 1.608 53.618 52.037 -0.044 0.000 0.631 56 A CB -0.965 18.008 19.000 -0.045 0.000 0.822 56 A HN 0.397 nan 8.150 nan 0.000 0.447 57 L N -1.000 120.200 121.223 -0.038 0.000 2.017 57 L HA -0.203 4.132 4.340 -0.008 0.000 0.208 57 L C 2.407 179.302 176.870 0.042 0.000 1.073 57 L CA 1.763 56.597 54.840 -0.010 0.000 0.745 57 L CB -0.587 41.317 42.059 -0.258 0.000 0.894 57 L HN 0.379 nan 8.230 nan 0.000 0.432 58 D N -0.121 120.324 120.400 0.075 0.000 2.123 58 D HA -0.195 4.440 4.640 -0.008 0.000 0.196 58 D C 2.088 178.428 176.300 0.066 0.000 0.992 58 D CA 1.062 55.154 54.000 0.153 0.000 0.833 58 D CB 0.161 41.043 40.800 0.136 0.000 0.954 58 D HN -0.100 nan 8.370 nan 0.000 0.455 59 K N -0.110 120.301 120.400 0.018 0.000 2.211 59 K HA 0.063 4.379 4.320 -0.008 0.000 0.204 59 K C 1.398 177.978 176.600 -0.033 0.000 1.047 59 K CA 1.010 57.289 56.287 -0.013 0.000 0.935 59 K CB -0.344 32.137 32.500 -0.032 0.000 0.728 59 K HN 0.158 nan 8.250 nan 0.000 0.452 60 A N -0.148 122.652 122.820 -0.033 0.000 2.379 60 A HA 0.125 4.440 4.320 -0.008 0.000 0.236 60 A C 1.567 179.091 177.584 -0.101 0.000 1.272 60 A CA -0.164 51.791 52.037 -0.136 0.000 0.886 60 A CB -0.284 18.564 19.000 -0.254 0.000 0.962 60 A HN 0.185 nan 8.150 nan 0.000 0.504 61 L N -0.000 121.239 121.223 0.028 0.000 2.081 61 L HA -0.191 4.144 4.340 -0.008 0.000 0.212 61 L C 1.451 178.227 176.870 -0.158 0.000 1.080 61 L CA 2.348 57.186 54.840 -0.003 0.000 0.754 61 L CB -0.361 41.675 42.059 -0.038 0.000 0.893 61 L HN 0.379 nan 8.230 nan 0.000 0.433 62 D N -0.337 120.018 120.400 -0.075 0.000 2.144 62 D HA -0.108 4.528 4.640 -0.008 0.000 0.200 62 D C 2.228 178.500 176.300 -0.046 0.000 0.978 62 D CA 1.347 55.340 54.000 -0.012 0.000 0.833 62 D CB -0.183 40.625 40.800 0.013 0.000 0.961 62 D HN 0.491 nan 8.370 nan 0.000 0.470 63 A N 0.564 123.289 122.820 -0.159 0.000 1.908 63 A HA -0.186 4.130 4.320 -0.008 0.000 0.218 63 A C 2.126 179.552 177.584 -0.264 0.000 1.181 63 A CA 1.147 53.031 52.037 -0.255 0.000 0.627 63 A CB -1.133 17.622 19.000 -0.408 0.000 0.818 63 A HN 0.180 nan 8.150 nan 0.000 0.445 64 F N -0.775 119.106 119.950 -0.114 0.000 2.134 64 F HA -0.192 4.331 4.527 -0.007 0.000 0.299 64 F C 2.437 178.236 175.800 -0.001 0.000 1.097 64 F CA 1.884 59.821 58.000 -0.104 0.000 1.264 64 F CB -0.541 38.356 39.000 -0.172 0.000 1.001 64 F HN 0.357 nan 8.300 nan 0.000 0.479 65 H N -0.723 118.441 119.070 0.157 0.000 2.389 65 H HA -0.119 4.432 4.556 -0.008 0.000 0.299 65 H C 1.971 177.335 175.328 0.060 0.000 1.081 65 H CA 1.083 57.195 56.048 0.107 0.000 1.345 65 H CB -0.072 29.745 29.762 0.092 0.000 1.393 65 H HN 0.322 nan 8.280 nan 0.000 0.520 66 E N 0.629 120.917 120.200 0.146 0.000 2.204 66 E HA -0.116 4.229 4.350 -0.008 0.000 0.195 66 E C 1.409 178.032 176.600 0.038 0.000 0.990 66 E CA 0.542 56.981 56.400 0.066 0.000 0.821 66 E CB 0.216 29.926 29.700 0.016 0.000 0.750 66 E HN 0.394 nan 8.360 nan 0.000 0.477 67 R N 0.797 121.315 120.500 0.031 0.000 2.335 67 R HA 0.072 4.407 4.340 -0.008 0.000 0.223 67 R C 0.160 176.471 176.300 0.018 0.000 0.940 67 R CA 0.060 56.151 56.100 -0.015 0.000 1.086 67 R CB -0.861 29.396 30.300 -0.072 0.000 1.073 67 R HN 0.266 nan 8.270 nan 0.000 0.504 68 N N 0.600 119.360 118.700 0.099 0.000 2.735 68 N HA -0.180 4.555 4.740 -0.008 0.000 0.248 68 N C -0.860 174.775 175.510 0.208 0.000 1.083 68 N CA 0.519 53.660 53.050 0.152 0.000 0.703 68 N CB -0.433 38.146 38.487 0.154 0.000 1.005 68 N HN 0.160 nan 8.380 nan 0.000 0.550 69 V N 0.319 120.361 119.914 0.214 0.000 2.448 69 V HA 0.543 4.659 4.120 -0.008 0.000 0.295 69 V C -0.149 176.050 176.094 0.174 0.000 1.025 69 V CA -0.677 61.742 62.300 0.199 0.000 0.859 69 V CB 1.860 33.792 31.823 0.183 0.000 0.988 69 V HN 0.229 nan 8.190 nan 0.000 0.431 70 E N 5.099 125.328 120.200 0.049 0.000 2.290 70 E HA 0.319 4.665 4.350 -0.008 0.000 0.277 70 E C -0.709 175.791 176.600 -0.168 0.000 1.035 70 E CA -0.093 56.295 56.400 -0.020 0.000 0.873 70 E CB 1.074 30.627 29.700 -0.246 0.000 1.029 70 E HN 0.842 nan 8.360 nan 0.000 0.419 71 L N 6.492 127.608 121.223 -0.179 0.000 2.265 71 L HA 0.352 4.688 4.340 -0.008 0.000 0.288 71 L C -1.003 175.753 176.870 -0.190 0.000 1.058 71 L CA -0.474 54.156 54.840 -0.350 0.000 0.809 71 L CB 0.235 41.949 42.059 -0.575 0.000 1.179 71 L HN 0.561 nan 8.230 nan 0.000 0.429 72 L N 4.647 125.737 121.223 -0.221 0.000 2.385 72 L HA 0.591 4.927 4.340 -0.008 0.000 0.273 72 L C 0.245 176.815 176.870 -0.500 0.000 0.990 72 L CA -0.550 54.143 54.840 -0.245 0.000 0.821 72 L CB 1.975 43.866 42.059 -0.280 0.000 1.279 72 L HN 0.581 nan 8.230 nan 0.000 0.412 73 G N 0.735 109.196 108.800 -0.566 0.000 2.400 73 G HA2 0.578 4.533 3.960 -0.008 0.000 0.333 73 G HA3 0.578 4.533 3.960 -0.008 0.000 0.333 73 G C -1.523 172.912 174.900 -0.775 0.000 1.143 73 G CA -0.392 43.990 45.100 -1.197 0.000 0.914 73 G HN 0.639 nan 8.290 nan 0.000 0.480 74 C N 1.808 120.625 119.300 -0.806 0.000 2.716 74 C HA 0.838 5.293 4.460 -0.008 0.000 0.366 74 C C -0.034 174.622 174.990 -0.557 0.000 1.073 74 C CA -0.230 58.411 59.018 -0.628 0.000 1.260 74 C CB 0.231 27.417 27.740 -0.923 0.000 1.755 74 C HN 1.191 nan 8.230 nan 0.000 0.475 75 S N 3.385 118.842 115.700 -0.405 0.000 2.697 75 S HA 0.602 5.067 4.470 -0.008 0.000 0.289 75 S C -0.019 174.468 174.600 -0.189 0.000 1.149 75 S CA -0.509 57.428 58.200 -0.438 0.000 0.850 75 S CB 1.419 64.120 63.200 -0.831 0.000 1.151 75 S HN 0.828 nan 8.310 nan 0.000 0.491 76 V N 1.406 121.213 119.914 -0.177 0.000 3.510 76 V HA 0.076 4.191 4.120 -0.008 0.000 0.270 76 V C 0.346 176.350 176.094 -0.150 0.000 1.201 76 V CA 0.803 63.027 62.300 -0.126 0.000 1.166 76 V CB -1.042 30.724 31.823 -0.095 0.000 0.825 76 V HN 0.737 nan 8.190 nan 0.000 0.484 77 D N 0.704 120.984 120.400 -0.199 0.000 2.368 77 D HA 0.107 4.743 4.640 -0.008 0.000 0.240 77 D C 0.631 176.705 176.300 -0.377 0.000 1.169 77 D CA 0.443 54.285 54.000 -0.263 0.000 0.906 77 D CB 1.095 41.730 40.800 -0.275 0.000 1.187 77 D HN 0.417 nan 8.370 nan 0.000 0.435 78 S N -0.045 115.493 115.700 -0.271 0.000 2.600 78 S HA 0.015 4.480 4.470 -0.008 0.000 0.265 78 S C 1.207 175.584 174.600 -0.372 0.000 1.325 78 S CA -0.418 57.647 58.200 -0.226 0.000 1.002 78 S CB 1.184 64.363 63.200 -0.034 0.000 0.921 78 S HN 0.521 nan 8.310 nan 0.000 0.554 79 K N 0.508 120.702 120.400 -0.344 0.000 2.152 79 K HA -0.184 4.131 4.320 -0.008 0.000 0.206 79 K C 1.426 177.901 176.600 -0.209 0.000 1.048 79 K CA 1.691 57.758 56.287 -0.367 0.000 0.933 79 K CB -0.720 31.355 32.500 -0.708 0.000 0.721 79 K HN 0.719 nan 8.250 nan 0.000 0.447 80 Y N 2.321 122.580 120.300 -0.068 0.000 2.181 80 Y HA -0.157 4.389 4.550 -0.007 0.000 0.288 80 Y C 2.741 178.738 175.900 0.162 0.000 1.146 80 Y CA 1.699 59.869 58.100 0.117 0.000 1.164 80 Y CB -0.528 37.965 38.460 0.054 0.000 0.982 80 Y HN 0.092 nan 8.280 nan 0.000 0.515 81 T N -1.200 113.487 114.554 0.221 0.000 2.708 81 T HA -0.194 4.151 4.350 -0.008 0.000 0.266 81 T C 1.469 176.361 174.700 0.321 0.000 1.037 81 T CA 1.733 63.981 62.100 0.246 0.000 1.146 81 T CB -0.390 68.536 68.868 0.096 0.000 0.865 81 T HN 0.359 nan 8.240 nan 0.000 0.435 82 H N 0.693 119.874 119.070 0.185 0.000 2.319 82 H HA -0.023 4.529 4.556 -0.007 0.000 0.297 82 H C 2.230 177.695 175.328 0.228 0.000 1.097 82 H CA 1.156 57.326 56.048 0.203 0.000 1.285 82 H CB -0.912 28.927 29.762 0.127 0.000 1.368 82 H HN 0.194 nan 8.280 nan 0.000 0.495 83 L N 0.604 122.050 121.223 0.371 0.000 2.017 83 L HA -0.063 4.272 4.340 -0.008 0.000 0.208 83 L C 2.516 179.552 176.870 0.277 0.000 1.073 83 L CA 1.898 56.904 54.840 0.278 0.000 0.745 83 L CB -0.943 41.282 42.059 0.278 0.000 0.894 83 L HN 0.211 nan 8.230 nan 0.000 0.432 84 A N -1.173 121.860 122.820 0.355 0.000 1.948 84 A HA -0.298 4.017 4.320 -0.008 0.000 0.220 84 A C 2.136 180.014 177.584 0.490 0.000 1.177 84 A CA 1.988 54.278 52.037 0.421 0.000 0.636 84 A CB -1.476 17.820 19.000 0.493 0.000 0.815 84 A HN 0.752 nan 8.150 nan 0.000 0.449 85 W N 0.763 122.105 121.300 0.069 0.000 2.388 85 W HA -0.055 4.603 4.660 -0.004 0.000 0.294 85 W C 2.036 178.466 176.519 -0.149 0.000 1.212 85 W CA 1.473 58.599 57.345 -0.366 0.000 1.271 85 W CB -0.258 28.878 29.460 -0.541 0.000 1.126 85 W HN 0.334 nan 8.180 nan 0.000 0.535 86 K N -0.264 120.180 120.400 0.072 0.000 2.211 86 K HA -0.132 4.183 4.320 -0.008 0.000 0.203 86 K C 1.800 178.399 176.600 -0.001 0.000 1.050 86 K CA 1.266 57.523 56.287 -0.051 0.000 0.945 86 K CB -0.177 32.309 32.500 -0.023 0.000 0.732 86 K HN 0.079 nan 8.250 nan 0.000 0.451 87 K N 0.267 120.722 120.400 0.092 0.000 2.400 87 K HA 0.035 4.351 4.320 -0.008 0.000 0.194 87 K C 0.174 176.843 176.600 0.115 0.000 1.033 87 K CA 0.392 56.736 56.287 0.095 0.000 1.021 87 K CB 0.480 33.053 32.500 0.123 0.000 0.808 87 K HN -0.046 nan 8.250 nan 0.000 0.505 88 T N 4.567 119.219 114.554 0.164 0.000 2.752 88 T HA 0.120 4.465 4.350 -0.008 0.000 0.295 88 T C -2.338 172.398 174.700 0.060 0.000 0.923 88 T CA -1.372 60.839 62.100 0.185 0.000 1.112 88 T CB 0.992 70.089 68.868 0.382 0.000 0.884 88 T HN 0.055 nan 8.240 nan 0.000 0.525 89 P HA 0.162 nan 4.420 nan 0.000 0.272 89 P C 0.972 178.267 177.300 -0.009 0.000 1.240 89 P CA -0.452 62.650 63.100 0.003 0.000 0.791 89 P CB 0.943 32.654 31.700 0.018 0.000 0.978 90 L N 1.309 122.505 121.223 -0.044 0.000 2.013 90 L HA -0.266 4.069 4.340 -0.008 0.000 0.212 90 L C 2.736 179.606 176.870 0.001 0.000 1.073 90 L CA 2.507 57.318 54.840 -0.049 0.000 0.753 90 L CB -1.390 40.634 42.059 -0.059 0.000 0.890 90 L HN 0.401 nan 8.230 nan 0.000 0.432 91 A N -0.564 122.262 122.820 0.011 0.000 2.024 91 A HA -0.167 4.148 4.320 -0.008 0.000 0.220 91 A C 1.769 179.385 177.584 0.052 0.000 1.164 91 A CA 1.500 53.553 52.037 0.026 0.000 0.643 91 A CB -0.244 18.769 19.000 0.021 0.000 0.806 91 A HN 0.350 nan 8.150 nan 0.000 0.451 92 K N -1.221 119.225 120.400 0.076 0.000 2.699 92 K HA 0.326 4.641 4.320 -0.008 0.000 0.210 92 K C 0.572 177.282 176.600 0.183 0.000 1.076 92 K CA 0.381 56.737 56.287 0.115 0.000 1.109 92 K CB 0.071 32.642 32.500 0.118 0.000 0.862 92 K HN 0.647 nan 8.250 nan 0.000 0.470 93 G N 0.875 109.779 108.800 0.174 0.000 2.149 93 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.235 93 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.235 93 G C 0.278 175.367 174.900 0.314 0.000 1.018 93 G CA -0.009 45.250 45.100 0.265 0.000 0.728 93 G HN 0.548 nan 8.290 nan 0.000 0.508 94 G N -0.991 107.870 108.800 0.102 0.000 2.735 94 G HA2 0.777 4.732 3.960 -0.008 0.000 0.301 94 G HA3 0.777 4.732 3.960 -0.008 0.000 0.301 94 G C 0.949 175.540 174.900 -0.515 0.000 1.279 94 G CA -0.402 44.610 45.100 -0.147 0.000 1.019 94 G HN 0.936 nan 8.290 nan 0.000 0.497 95 I N -2.083 117.951 120.570 -0.892 0.000 4.057 95 I HA 0.472 4.637 4.170 -0.008 0.000 0.334 95 I C 1.148 177.011 176.117 -0.423 0.000 1.308 95 I CA 0.211 61.046 61.300 -0.775 0.000 1.125 95 I CB -0.295 37.031 38.000 -1.125 0.000 1.034 95 I HN 0.933 nan 8.210 nan 0.000 0.401 96 G N 2.581 111.204 108.800 -0.294 0.000 2.682 96 G HA2 -0.344 3.611 3.960 -0.008 0.000 0.256 96 G HA3 -0.344 3.611 3.960 -0.008 0.000 0.256 96 G C -0.101 174.702 174.900 -0.163 0.000 1.333 96 G CA 0.202 45.201 45.100 -0.169 0.000 0.904 96 G HN 0.527 nan 8.290 nan 0.000 0.569 97 N N 1.224 119.858 118.700 -0.109 0.000 3.303 97 N HA 0.186 4.922 4.740 -0.008 0.000 0.304 97 N C 1.192 176.643 175.510 -0.098 0.000 1.302 97 N CA 0.295 53.292 53.050 -0.088 0.000 1.213 97 N CB -0.565 37.892 38.487 -0.049 0.000 1.481 97 N HN 0.639 nan 8.380 nan 0.000 0.546 98 I N -1.407 119.070 120.570 -0.155 0.000 2.948 98 I HA -0.031 4.134 4.170 -0.008 0.000 0.290 98 I C 0.871 176.916 176.117 -0.120 0.000 1.226 98 I CA 0.137 61.337 61.300 -0.166 0.000 1.413 98 I CB 0.753 38.569 38.000 -0.308 0.000 1.352 98 I HN -0.066 nan 8.210 nan 0.000 0.597 99 K N 2.546 122.918 120.400 -0.046 0.000 2.323 99 K HA 0.070 4.385 4.320 -0.008 0.000 0.197 99 K C 0.652 177.303 176.600 0.085 0.000 1.043 99 K CA 0.200 56.508 56.287 0.034 0.000 0.997 99 K CB -0.163 32.388 32.500 0.084 0.000 0.807 99 K HN 0.761 nan 8.250 nan 0.000 0.497 100 H N -0.224 118.865 119.070 0.031 0.000 2.534 100 H HA 0.182 4.734 4.556 -0.008 0.000 0.364 100 H C -0.270 175.065 175.328 0.012 0.000 1.328 100 H CA -0.124 55.949 56.048 0.041 0.000 1.415 100 H CB 0.814 30.581 29.762 0.008 0.000 1.573 100 H HN -0.171 nan 8.280 nan 0.000 0.601 101 T N 0.731 115.369 114.554 0.139 0.000 2.875 101 T HA 0.446 4.791 4.350 -0.008 0.000 0.284 101 T C -0.286 174.331 174.700 -0.138 0.000 0.995 101 T CA -0.917 61.144 62.100 -0.066 0.000 1.060 101 T CB 0.054 68.830 68.868 -0.153 0.000 0.967 101 T HN 0.460 nan 8.240 nan 0.000 0.476 102 L N 5.231 126.307 121.223 -0.245 0.000 2.287 102 L HA 0.485 4.820 4.340 -0.008 0.000 0.287 102 L C 0.005 176.739 176.870 -0.227 0.000 1.022 102 L CA -0.971 53.688 54.840 -0.301 0.000 0.814 102 L CB 1.460 43.220 42.059 -0.498 0.000 1.217 102 L HN 0.515 nan 8.230 nan 0.000 0.420 103 L N 2.017 123.105 121.223 -0.225 0.000 2.395 103 L HA 0.303 4.638 4.340 -0.008 0.000 0.269 103 L C 0.585 177.465 176.870 0.017 0.000 1.133 103 L CA -0.040 54.712 54.840 -0.146 0.000 0.812 103 L CB 1.509 43.415 42.059 -0.255 0.000 1.125 103 L HN 0.569 nan 8.230 nan 0.000 0.452 104 S N 0.795 116.492 115.700 -0.005 0.000 2.438 104 S HA 0.143 4.608 4.470 -0.008 0.000 0.316 104 S C -0.243 174.303 174.600 -0.090 0.000 1.084 104 S CA -0.683 57.480 58.200 -0.062 0.000 1.107 104 S CB 0.715 63.819 63.200 -0.161 0.000 0.981 104 S HN 0.584 nan 8.310 nan 0.000 0.466 105 D N 5.075 125.419 120.400 -0.093 0.000 3.139 105 D HA 0.168 4.803 4.640 -0.008 0.000 0.268 105 D C 1.123 177.384 176.300 -0.065 0.000 1.322 105 D CA -0.438 53.520 54.000 -0.070 0.000 0.940 105 D CB -0.213 40.554 40.800 -0.055 0.000 1.050 105 D HN 0.543 nan 8.370 nan 0.000 0.503 106 I N 0.807 121.333 120.570 -0.072 0.000 2.264 106 I HA -0.230 3.935 4.170 -0.008 0.000 0.248 106 I C 2.261 178.353 176.117 -0.042 0.000 1.111 106 I CA 1.762 63.021 61.300 -0.068 0.000 1.382 106 I CB -0.246 37.712 38.000 -0.070 0.000 1.060 106 I HN 0.322 nan 8.210 nan 0.000 0.418 107 T N -3.134 111.405 114.554 -0.024 0.000 3.088 107 T HA 0.002 4.347 4.350 -0.008 0.000 0.259 107 T C 1.214 175.909 174.700 -0.008 0.000 1.122 107 T CA 0.606 62.700 62.100 -0.011 0.000 1.095 107 T CB -0.210 68.661 68.868 0.006 0.000 0.930 107 T HN 0.493 nan 8.240 nan 0.000 0.508 108 K N -0.244 120.150 120.400 -0.011 0.000 3.547 108 K HA -0.209 4.107 4.320 -0.008 0.000 0.309 108 K C 1.510 178.121 176.600 0.018 0.000 1.324 108 K CA 0.785 57.069 56.287 -0.005 0.000 0.988 108 K CB -2.302 30.189 32.500 -0.015 0.000 1.261 108 K HN 0.401 nan 8.250 nan 0.000 0.444 109 S N 0.911 116.630 115.700 0.032 0.000 2.374 109 S HA -0.166 4.299 4.470 -0.008 0.000 0.227 109 S C 1.855 176.514 174.600 0.098 0.000 1.037 109 S CA 1.663 59.899 58.200 0.061 0.000 1.024 109 S CB -0.146 63.099 63.200 0.075 0.000 0.861 109 S HN 0.253 nan 8.310 nan 0.000 0.456 110 I N 1.752 122.385 120.570 0.104 0.000 2.142 110 I HA -0.109 4.057 4.170 -0.008 0.000 0.240 110 I C 2.402 178.648 176.117 0.215 0.000 1.078 110 I CA 1.192 62.597 61.300 0.174 0.000 1.343 110 I CB -1.964 36.059 38.000 0.038 0.000 1.046 110 I HN 0.204 nan 8.210 nan 0.000 0.405 111 S N 1.213 116.980 115.700 0.112 0.000 2.372 111 S HA -0.233 4.232 4.470 -0.008 0.000 0.227 111 S C 1.957 176.543 174.600 -0.023 0.000 1.044 111 S CA 1.635 59.807 58.200 -0.047 0.000 1.050 111 S CB -0.348 62.815 63.200 -0.062 0.000 0.901 111 S HN 0.455 nan 8.310 nan 0.000 0.447 112 K N 0.793 121.205 120.400 0.021 0.000 2.026 112 K HA -0.100 4.215 4.320 -0.008 0.000 0.208 112 K C 1.689 178.310 176.600 0.035 0.000 1.048 112 K CA 1.514 57.812 56.287 0.019 0.000 0.929 112 K CB -0.257 32.255 32.500 0.020 0.000 0.713 112 K HN 0.244 nan 8.250 nan 0.000 0.439 113 D N -0.198 120.240 120.400 0.063 0.000 2.219 113 D HA -0.122 4.514 4.640 -0.008 0.000 0.205 113 D C 1.283 177.500 176.300 -0.138 0.000 0.970 113 D CA 1.142 55.142 54.000 -0.000 0.000 0.851 113 D CB -0.079 40.740 40.800 0.032 0.000 0.943 113 D HN 0.233 nan 8.370 nan 0.000 0.488 114 Y N 0.202 120.468 120.300 -0.057 0.000 2.490 114 Y HA 0.062 4.607 4.550 -0.009 0.000 0.281 114 Y C 0.324 176.277 175.900 0.089 0.000 1.174 114 Y CA -0.036 58.032 58.100 -0.053 0.000 1.295 114 Y CB -0.307 38.086 38.460 -0.111 0.000 1.062 114 Y HN -0.151 nan 8.280 nan 0.000 0.522 115 N N -1.256 117.506 118.700 0.104 0.000 2.747 115 N HA -0.171 4.564 4.740 -0.008 0.000 0.249 115 N C 0.130 175.632 175.510 -0.013 0.000 1.107 115 N CA 0.954 54.040 53.050 0.060 0.000 0.707 115 N CB -1.238 37.309 38.487 0.100 0.000 1.054 115 N HN 0.260 nan 8.380 nan 0.000 0.555 116 V N -3.356 116.481 119.914 -0.128 0.000 3.276 116 V HA 0.362 4.477 4.120 -0.008 0.000 0.319 116 V C 0.654 176.667 176.094 -0.135 0.000 1.427 116 V CA -0.363 61.817 62.300 -0.199 0.000 1.102 116 V CB 0.399 31.943 31.823 -0.465 0.000 1.020 116 V HN 0.254 nan 8.190 nan 0.000 0.456 117 L N 2.014 123.194 121.223 -0.072 0.000 2.367 117 L HA 0.457 4.792 4.340 -0.008 0.000 0.275 117 L C -0.658 176.260 176.870 0.080 0.000 1.129 117 L CA -0.255 54.577 54.840 -0.013 0.000 0.839 117 L CB 1.376 43.421 42.059 -0.023 0.000 1.133 117 L HN 0.456 nan 8.230 nan 0.000 0.453 118 F N 4.512 124.425 119.950 -0.063 0.000 2.436 118 F HA 0.230 4.752 4.527 -0.008 0.000 0.340 118 F C 0.677 176.456 175.800 -0.036 0.000 1.113 118 F CA -0.441 57.533 58.000 -0.043 0.000 1.022 118 F CB 0.687 39.665 39.000 -0.037 0.000 1.128 118 F HN 0.605 nan 8.300 nan 0.000 0.466 119 D N 4.313 124.327 120.400 -0.643 0.000 2.737 119 D HA -0.264 4.371 4.640 -0.008 0.000 0.233 119 D C -0.046 176.134 176.300 -0.199 0.000 1.155 119 D CA 1.751 55.463 54.000 -0.479 0.000 0.667 119 D CB -0.880 39.600 40.800 -0.533 0.000 1.060 119 D HN 0.759 nan 8.370 nan 0.000 0.427 120 D N -2.472 117.849 120.400 -0.132 0.000 2.792 120 D HA -0.223 4.412 4.640 -0.008 0.000 0.231 120 D C 0.748 177.019 176.300 -0.048 0.000 1.160 120 D CA 1.440 55.397 54.000 -0.073 0.000 0.697 120 D CB -1.094 39.663 40.800 -0.071 0.000 1.070 120 D HN 0.478 nan 8.370 nan 0.000 0.426 121 S N -1.932 113.751 115.700 -0.028 0.000 3.526 121 S HA 0.267 4.732 4.470 -0.008 0.000 0.222 121 S C 0.638 175.239 174.600 0.002 0.000 1.001 121 S CA 0.311 58.505 58.200 -0.010 0.000 0.831 121 S CB 1.103 64.307 63.200 0.006 0.000 0.941 121 S HN 0.227 nan 8.310 nan 0.000 0.585 122 V N 1.692 121.633 119.914 0.045 0.000 2.864 122 V HA 0.892 5.007 4.120 -0.008 0.000 0.314 122 V C -0.036 176.082 176.094 0.040 0.000 1.073 122 V CA -0.824 61.490 62.300 0.023 0.000 0.956 122 V CB 1.678 33.514 31.823 0.022 0.000 1.023 122 V HN 0.536 nan 8.190 nan 0.000 0.435 123 S N 3.698 119.386 115.700 -0.019 0.000 2.624 123 S HA 0.660 5.125 4.470 -0.008 0.000 0.263 123 S C -0.027 174.556 174.600 -0.028 0.000 1.287 123 S CA -0.645 57.528 58.200 -0.045 0.000 0.990 123 S CB 0.726 63.878 63.200 -0.080 0.000 0.950 123 S HN 0.782 nan 8.310 nan 0.000 0.561 124 L N 0.175 121.362 121.223 -0.059 0.000 2.472 124 L HA 0.507 4.842 4.340 -0.008 0.000 0.256 124 L C 0.922 177.796 176.870 0.007 0.000 1.111 124 L CA -1.096 53.712 54.840 -0.054 0.000 0.800 124 L CB 0.430 42.446 42.059 -0.071 0.000 1.286 124 L HN 0.635 nan 8.230 nan 0.000 0.479 125 R N 0.610 121.133 120.500 0.038 0.000 2.248 125 R HA 0.579 4.914 4.340 -0.008 0.000 0.328 125 R C -0.776 175.579 176.300 0.091 0.000 1.067 125 R CA -0.095 56.062 56.100 0.094 0.000 0.924 125 R CB 0.811 31.183 30.300 0.120 0.000 1.013 125 R HN 0.668 nan 8.270 nan 0.000 0.454 126 A N 3.371 126.227 122.820 0.061 0.000 2.594 126 A HA 0.753 5.068 4.320 -0.008 0.000 0.291 126 A C -1.614 175.945 177.584 -0.041 0.000 1.105 126 A CA -0.658 51.454 52.037 0.126 0.000 0.694 126 A CB 1.266 20.342 19.000 0.128 0.000 1.291 126 A HN 0.536 nan 8.150 nan 0.000 0.410 127 F N 0.067 120.177 119.950 0.266 0.000 2.561 127 F HA 0.593 5.116 4.527 -0.007 0.000 0.313 127 F C -0.444 175.506 175.800 0.250 0.000 1.126 127 F CA -0.532 57.617 58.000 0.249 0.000 0.918 127 F CB 2.760 41.901 39.000 0.235 0.000 1.199 127 F HN 0.335 nan 8.300 nan 0.000 0.444 128 V N 4.448 124.591 119.914 0.383 0.000 2.524 128 V HA 0.393 4.508 4.120 -0.008 0.000 0.297 128 V C -1.158 175.110 176.094 0.290 0.000 1.035 128 V CA -0.660 61.850 62.300 0.349 0.000 0.867 128 V CB 1.945 33.978 31.823 0.350 0.000 1.004 128 V HN 0.531 nan 8.190 nan 0.000 0.426 129 L N 6.841 128.269 121.223 0.342 0.000 2.262 129 L HA 0.631 4.966 4.340 -0.008 0.000 0.288 129 L C -0.457 176.571 176.870 0.264 0.000 1.035 129 L CA 0.200 55.213 54.840 0.289 0.000 0.820 129 L CB 0.756 43.001 42.059 0.309 0.000 1.204 129 L HN 0.551 nan 8.230 nan 0.000 0.424 130 I N 4.484 125.173 120.570 0.198 0.000 2.321 130 I HA 0.237 4.402 4.170 -0.008 0.000 0.291 130 I C 0.318 176.426 176.117 -0.015 0.000 0.998 130 I CA -0.826 60.552 61.300 0.131 0.000 1.227 130 I CB 0.874 38.951 38.000 0.129 0.000 1.368 130 I HN 0.514 nan 8.210 nan 0.000 0.466 131 D N 5.035 125.358 120.400 -0.129 0.000 2.438 131 D HA -0.128 4.507 4.640 -0.008 0.000 0.230 131 D C 1.227 177.184 176.300 -0.572 0.000 1.248 131 D CA 0.526 54.211 54.000 -0.525 0.000 0.883 131 D CB 0.543 41.214 40.800 -0.215 0.000 1.233 131 D HN 0.605 nan 8.370 nan 0.000 0.500 132 M N -0.098 119.036 119.600 -0.776 0.000 2.630 132 M HA 0.001 4.477 4.480 -0.008 0.000 0.254 132 M C 0.335 176.557 176.300 -0.130 0.000 1.092 132 M CA 1.046 56.160 55.300 -0.310 0.000 1.087 132 M CB 0.138 32.630 32.600 -0.179 0.000 1.453 132 M HN 0.025 nan 8.290 nan 0.000 0.509 133 N N 1.285 119.911 118.700 -0.123 0.000 2.268 133 N HA 0.196 4.931 4.740 -0.008 0.000 0.204 133 N C 0.989 176.492 175.510 -0.012 0.000 1.124 133 N CA 0.886 53.912 53.050 -0.040 0.000 0.838 133 N CB 0.696 39.171 38.487 -0.020 0.000 0.994 133 N HN 0.704 nan 8.380 nan 0.000 0.489 134 G N 0.943 109.733 108.800 -0.016 0.000 2.143 134 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.248 134 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.248 134 G C -0.025 174.909 174.900 0.056 0.000 0.991 134 G CA -0.142 44.980 45.100 0.036 0.000 0.689 134 G HN 0.344 nan 8.290 nan 0.000 0.522 135 I N 0.791 121.383 120.570 0.038 0.000 2.353 135 I HA 0.372 4.538 4.170 -0.008 0.000 0.293 135 I C 0.798 176.984 176.117 0.115 0.000 0.992 135 I CA -1.096 60.249 61.300 0.076 0.000 1.268 135 I CB 1.830 39.866 38.000 0.060 0.000 1.387 135 I HN -0.123 nan 8.210 nan 0.000 0.478 136 V N 7.168 127.188 119.914 0.177 0.000 2.470 136 V HA 0.046 4.162 4.120 -0.008 0.000 0.276 136 V C 0.802 177.019 176.094 0.205 0.000 1.040 136 V CA -0.044 62.401 62.300 0.242 0.000 1.008 136 V CB 0.977 33.032 31.823 0.387 0.000 0.990 136 V HN 0.760 nan 8.190 nan 0.000 0.477 137 Q N 2.453 122.385 119.800 0.220 0.000 2.378 137 Q HA 0.192 4.527 4.340 -0.008 0.000 0.229 137 Q C 0.455 176.608 176.000 0.255 0.000 0.882 137 Q CA 0.490 56.420 55.803 0.211 0.000 0.936 137 Q CB 0.756 29.627 28.738 0.222 0.000 1.092 137 Q HN 0.862 nan 8.270 nan 0.000 0.535 138 H N -0.645 118.524 119.070 0.164 0.000 3.029 138 H HA 0.483 5.034 4.556 -0.008 0.000 0.358 138 H C -1.953 173.488 175.328 0.188 0.000 1.129 138 H CA -0.754 55.383 56.048 0.148 0.000 1.230 138 H CB 1.687 31.529 29.762 0.132 0.000 1.827 138 H HN 0.053 nan 8.280 nan 0.000 0.530 139 L N 6.154 127.094 121.223 -0.472 0.000 2.476 139 L HA 0.497 4.832 4.340 -0.008 0.000 0.269 139 L C -2.072 174.604 176.870 -0.322 0.000 0.965 139 L CA -0.467 54.247 54.840 -0.210 0.000 0.845 139 L CB 1.582 43.627 42.059 -0.024 0.000 1.259 139 L HN 0.614 nan 8.230 nan 0.000 0.403 140 L N 5.658 126.838 121.223 -0.072 0.000 2.365 140 L HA 0.865 5.200 4.340 -0.008 0.000 0.273 140 L C -1.464 175.510 176.870 0.173 0.000 1.000 140 L CA -0.679 54.204 54.840 0.072 0.000 0.819 140 L CB 2.042 44.221 42.059 0.201 0.000 1.284 140 L HN 0.498 nan 8.230 nan 0.000 0.418 141 V N 4.175 124.155 119.914 0.110 0.000 2.482 141 V HA 0.462 4.577 4.120 -0.008 0.000 0.295 141 V C -0.706 175.433 176.094 0.074 0.000 1.026 141 V CA -0.776 61.577 62.300 0.089 0.000 0.856 141 V CB 1.641 33.487 31.823 0.038 0.000 1.001 141 V HN 0.685 nan 8.190 nan 0.000 0.424 142 N N 2.847 121.600 118.700 0.088 0.000 2.400 142 N HA 0.292 5.027 4.740 -0.008 0.000 0.288 142 N C 0.721 176.235 175.510 0.007 0.000 1.024 142 N CA -0.378 52.709 53.050 0.061 0.000 0.894 142 N CB 1.971 40.519 38.487 0.102 0.000 1.173 142 N HN 0.660 nan 8.380 nan 0.000 0.487 143 N N 1.708 120.391 118.700 -0.028 0.000 2.446 143 N HA 0.123 4.859 4.740 -0.008 0.000 0.179 143 N C -0.477 174.979 175.510 -0.088 0.000 1.054 143 N CA 0.772 53.762 53.050 -0.100 0.000 0.905 143 N CB 0.296 38.717 38.487 -0.111 0.000 0.973 143 N HN 0.481 nan 8.380 nan 0.000 0.448 144 L N -0.269 120.938 121.223 -0.027 0.000 2.341 144 L HA 0.594 4.929 4.340 -0.008 0.000 0.267 144 L C -0.226 176.659 176.870 0.025 0.000 1.009 144 L CA -1.371 53.464 54.840 -0.010 0.000 0.819 144 L CB 1.835 43.894 42.059 -0.000 0.000 1.323 144 L HN -0.145 nan 8.230 nan 0.000 0.425 145 A N 2.940 125.780 122.820 0.034 0.000 2.981 145 A HA 0.270 4.586 4.320 -0.008 0.000 0.280 145 A C 0.886 178.504 177.584 0.056 0.000 1.743 145 A CA -0.101 51.972 52.037 0.059 0.000 1.430 145 A CB -0.952 18.087 19.000 0.065 0.000 1.085 145 A HN 0.757 nan 8.150 nan 0.000 0.597 146 I N -1.387 119.219 120.570 0.060 0.000 4.035 146 I HA 0.532 4.697 4.170 -0.008 0.000 0.321 146 I C 0.805 176.953 176.117 0.051 0.000 1.289 146 I CA 0.206 61.536 61.300 0.049 0.000 1.236 146 I CB -0.101 37.924 38.000 0.041 0.000 1.076 146 I HN 0.626 nan 8.210 nan 0.000 0.418 147 G N 2.236 111.080 108.800 0.074 0.000 2.692 147 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.686 147 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.686 147 G C -0.848 174.084 174.900 0.054 0.000 1.243 147 G CA -0.537 44.602 45.100 0.066 0.000 0.782 147 G HN 0.627 nan 8.290 nan 0.000 0.625 148 R N 0.525 121.043 120.500 0.031 0.000 2.532 148 R HA 0.620 4.955 4.340 -0.008 0.000 0.297 148 R C 0.508 176.751 176.300 -0.095 0.000 0.984 148 R CA -0.079 55.984 56.100 -0.061 0.000 0.884 148 R CB 1.535 31.719 30.300 -0.193 0.000 1.182 148 R HN 1.172 nan 8.270 nan 0.000 0.442 149 S N 2.472 118.117 115.700 -0.092 0.000 2.544 149 S HA -0.053 4.413 4.470 -0.008 0.000 0.290 149 S C 1.319 175.843 174.600 -0.126 0.000 1.276 149 S CA -0.100 58.045 58.200 -0.092 0.000 1.075 149 S CB 1.075 64.227 63.200 -0.081 0.000 0.849 149 S HN 0.540 nan 8.310 nan 0.000 0.494 150 V N 4.414 124.266 119.914 -0.104 0.000 2.626 150 V HA -0.061 4.054 4.120 -0.008 0.000 0.252 150 V C 1.633 177.643 176.094 -0.139 0.000 1.067 150 V CA 2.292 64.530 62.300 -0.103 0.000 1.081 150 V CB -0.684 31.096 31.823 -0.072 0.000 0.686 150 V HN 0.925 nan 8.190 nan 0.000 0.468 151 D N 0.089 120.412 120.400 -0.127 0.000 2.144 151 D HA -0.171 4.464 4.640 -0.008 0.000 0.200 151 D C 2.100 178.325 176.300 -0.125 0.000 0.978 151 D CA 1.626 55.549 54.000 -0.128 0.000 0.833 151 D CB -0.171 40.567 40.800 -0.103 0.000 0.961 151 D HN 0.755 nan 8.370 nan 0.000 0.470 152 E N 0.255 120.382 120.200 -0.122 0.000 2.118 152 E HA -0.171 4.174 4.350 -0.008 0.000 0.195 152 E C 2.070 178.575 176.600 -0.158 0.000 0.992 152 E CA 0.790 57.115 56.400 -0.126 0.000 0.804 152 E CB -0.063 29.565 29.700 -0.120 0.000 0.741 152 E HN 0.269 nan 8.360 nan 0.000 0.458 153 I N 0.488 120.957 120.570 -0.170 0.000 2.193 153 I HA -0.233 3.933 4.170 -0.008 0.000 0.240 153 I C 2.175 178.222 176.117 -0.115 0.000 1.084 153 I CA 0.358 61.563 61.300 -0.158 0.000 1.365 153 I CB -0.222 37.718 38.000 -0.099 0.000 1.064 153 I HN 0.191 nan 8.210 nan 0.000 0.410 154 L N 0.802 121.937 121.223 -0.146 0.000 2.129 154 L HA -0.217 4.118 4.340 -0.008 0.000 0.212 154 L C 2.516 179.300 176.870 -0.143 0.000 1.087 154 L CA 1.651 56.383 54.840 -0.180 0.000 0.757 154 L CB -1.501 40.407 42.059 -0.253 0.000 0.896 154 L HN 0.325 nan 8.230 nan 0.000 0.434 155 R N -0.066 120.354 120.500 -0.135 0.000 2.073 155 R HA -0.116 4.219 4.340 -0.008 0.000 0.229 155 R C 2.133 178.363 176.300 -0.117 0.000 1.120 155 R CA 1.043 57.073 56.100 -0.118 0.000 0.967 155 R CB 0.006 30.244 30.300 -0.103 0.000 0.862 155 R HN 0.202 nan 8.270 nan 0.000 0.436 156 I N 1.494 121.979 120.570 -0.141 0.000 2.163 156 I HA -0.285 3.881 4.170 -0.008 0.000 0.243 156 I C 2.563 178.604 176.117 -0.127 0.000 1.085 156 I CA 1.220 62.423 61.300 -0.161 0.000 1.347 156 I CB -1.138 36.669 38.000 -0.321 0.000 1.044 156 I HN 0.163 nan 8.210 nan 0.000 0.408 157 I N 0.941 121.439 120.570 -0.120 0.000 2.163 157 I HA -0.327 3.838 4.170 -0.008 0.000 0.243 157 I C 2.223 178.261 176.117 -0.131 0.000 1.085 157 I CA 1.527 62.756 61.300 -0.118 0.000 1.347 157 I CB -0.462 37.484 38.000 -0.091 0.000 1.044 157 I HN 0.206 nan 8.210 nan 0.000 0.408 158 D N 0.955 121.296 120.400 -0.097 0.000 2.097 158 D HA -0.160 4.475 4.640 -0.008 0.000 0.195 158 D C 2.277 178.551 176.300 -0.044 0.000 0.989 158 D CA 1.623 55.610 54.000 -0.022 0.000 0.827 158 D CB -0.328 40.426 40.800 -0.077 0.000 0.966 158 D HN 0.368 nan 8.370 nan 0.000 0.456 159 A N 0.832 123.568 122.820 -0.141 0.000 1.865 159 A HA -0.185 4.130 4.320 -0.008 0.000 0.217 159 A C 2.414 179.841 177.584 -0.262 0.000 1.191 159 A CA 1.223 53.104 52.037 -0.261 0.000 0.623 159 A CB -0.906 18.037 19.000 -0.095 0.000 0.826 159 A HN 0.199 nan 8.150 nan 0.000 0.444 160 I N -0.616 119.894 120.570 -0.100 0.000 2.163 160 I HA -0.322 3.843 4.170 -0.008 0.000 0.243 160 I C 2.640 178.738 176.117 -0.033 0.000 1.085 160 I CA 1.720 63.009 61.300 -0.018 0.000 1.347 160 I CB -0.295 37.745 38.000 0.066 0.000 1.044 160 I HN 0.425 nan 8.210 nan 0.000 0.408 161 Q N -0.766 118.970 119.800 -0.108 0.000 2.488 161 Q HA -0.106 4.229 4.340 -0.008 0.000 0.211 161 Q C 1.678 177.544 176.000 -0.223 0.000 0.967 161 Q CA 0.662 56.370 55.803 -0.160 0.000 0.926 161 Q CB 0.122 28.687 28.738 -0.287 0.000 0.992 161 Q HN 0.634 nan 8.270 nan 0.000 0.506 162 H N -1.758 117.192 119.070 -0.199 0.000 2.615 162 H HA 0.092 4.643 4.556 -0.008 0.000 0.275 162 H C 0.324 175.602 175.328 -0.082 0.000 0.981 162 H CA 0.632 56.572 56.048 -0.180 0.000 1.252 162 H CB 0.605 30.213 29.762 -0.256 0.000 1.447 162 H HN 0.381 nan 8.280 nan 0.000 0.498 163 H N 0.484 119.631 119.070 0.128 0.000 2.539 163 H HA 0.481 5.033 4.556 -0.008 0.000 0.293 163 H C 0.369 175.739 175.328 0.070 0.000 1.156 163 H CA 0.376 56.477 56.048 0.087 0.000 1.012 163 H CB 0.542 30.346 29.762 0.071 0.000 1.600 163 H HN 0.462 nan 8.280 nan 0.000 0.538 164 E N 0.000 120.280 120.200 0.133 0.000 2.725 164 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 164 E CA 0.000 56.461 56.400 0.102 0.000 0.976 164 E CB 0.000 29.764 29.700 0.106 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440