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 3dp2_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.920 176.870 0.084 0.000 1.165 8 L CA 0.000 54.927 54.840 0.145 0.000 0.813 8 L CB 0.000 42.157 42.059 0.163 0.000 0.961 9 Q N 1.028 120.824 119.800 -0.005 0.000 2.414 9 Q HA 0.352 4.685 4.340 -0.012 0.000 0.206 9 Q C 0.407 176.316 176.000 -0.151 0.000 1.058 9 Q CA -0.202 55.459 55.803 -0.237 0.000 1.025 9 Q CB 1.137 29.496 28.738 -0.632 0.000 1.196 9 Q HN 0.682 nan 8.270 nan 0.000 0.586 10 S N -0.783 114.791 115.700 -0.210 0.000 2.526 10 S HA 0.103 4.566 4.470 -0.012 0.000 0.220 10 S C 0.054 174.575 174.600 -0.132 0.000 1.017 10 S CA 0.042 58.210 58.200 -0.054 0.000 0.930 10 S CB 0.648 63.831 63.200 -0.029 0.000 0.856 10 S HN 0.320 nan 8.310 nan 0.000 0.497 11 Q N 0.212 119.768 119.800 -0.406 0.000 2.340 11 Q HA 0.562 4.895 4.340 -0.012 0.000 0.268 11 Q C -1.876 173.692 176.000 -0.720 0.000 1.031 11 Q CA -0.281 55.281 55.803 -0.401 0.000 0.804 11 Q CB 1.592 30.157 28.738 -0.289 0.000 1.286 11 Q HN 0.226 nan 8.270 nan 0.000 0.448 12 F N 1.693 121.456 119.950 -0.312 0.000 2.569 12 F HA 0.501 5.021 4.527 -0.011 0.000 0.312 12 F C -0.619 175.069 175.800 -0.187 0.000 1.109 12 F CA -0.634 57.284 58.000 -0.136 0.000 0.919 12 F CB 1.194 40.138 39.000 -0.095 0.000 1.211 12 F HN 0.412 nan 8.300 nan 0.000 0.446 13 F N 1.806 122.041 119.950 0.475 0.000 2.461 13 F HA 0.403 4.922 4.527 -0.012 0.000 0.337 13 F C 1.430 177.284 175.800 0.089 0.000 1.079 13 F CA -0.749 57.348 58.000 0.162 0.000 1.032 13 F CB 0.352 39.396 39.000 0.073 0.000 1.327 13 F HN 0.395 nan 8.300 nan 0.000 0.491 14 I N 1.498 122.179 120.570 0.185 0.000 2.236 14 I HA -0.272 3.891 4.170 -0.012 0.000 0.249 14 I C 2.406 178.567 176.117 0.073 0.000 1.102 14 I CA 1.667 63.017 61.300 0.084 0.000 1.365 14 I CB -0.650 37.380 38.000 0.051 0.000 1.051 14 I HN 0.659 nan 8.210 nan 0.000 0.420 15 E N -0.570 119.633 120.200 0.004 0.000 2.153 15 E HA -0.284 4.059 4.350 -0.012 0.000 0.194 15 E C 1.954 178.570 176.600 0.027 0.000 0.988 15 E CA 2.059 58.424 56.400 -0.059 0.000 0.811 15 E CB -0.959 28.633 29.700 -0.181 0.000 0.746 15 E HN 0.680 nan 8.360 nan 0.000 0.466 16 H N 0.896 120.161 119.070 0.325 0.000 2.372 16 H HA 0.159 4.708 4.556 -0.012 0.000 0.301 16 H C 2.340 177.960 175.328 0.488 0.000 1.065 16 H CA 1.178 57.550 56.048 0.540 0.000 1.364 16 H CB -0.048 30.046 29.762 0.553 0.000 1.406 16 H HN 0.043 nan 8.280 nan 0.000 0.521 17 I N 0.687 121.501 120.570 0.407 0.000 2.264 17 I HA -0.265 3.897 4.170 -0.012 0.000 0.248 17 I C 1.814 178.044 176.117 0.188 0.000 1.111 17 I CA 1.136 62.596 61.300 0.266 0.000 1.382 17 I CB -0.202 37.828 38.000 0.050 0.000 1.060 17 I HN 0.252 nan 8.210 nan 0.000 0.418 18 L N -0.117 121.191 121.223 0.141 0.000 2.141 18 L HA -0.223 4.110 4.340 -0.012 0.000 0.209 18 L C 2.429 179.324 176.870 0.041 0.000 1.094 18 L CA 1.336 56.222 54.840 0.077 0.000 0.763 18 L CB -0.425 41.668 42.059 0.058 0.000 0.908 18 L HN 0.329 nan 8.230 nan 0.000 0.437 19 Q N -0.843 119.000 119.800 0.072 0.000 2.389 19 Q HA -0.048 4.285 4.340 -0.012 0.000 0.204 19 Q C 1.840 177.720 176.000 -0.200 0.000 0.944 19 Q CA 0.652 56.428 55.803 -0.044 0.000 0.908 19 Q CB 0.460 29.195 28.738 -0.004 0.000 1.002 19 Q HN 0.448 nan 8.270 nan 0.000 0.493 20 I N -0.249 120.236 120.570 -0.141 0.000 2.947 20 I HA 0.053 4.216 4.170 -0.012 0.000 0.263 20 I C 0.879 176.809 176.117 -0.313 0.000 1.130 20 I CA 0.579 61.665 61.300 -0.356 0.000 1.448 20 I CB -0.271 37.537 38.000 -0.319 0.000 1.222 20 I HN 0.092 nan 8.210 nan 0.000 0.453 21 L N 3.299 124.475 121.223 -0.078 0.000 2.350 21 L HA 0.189 4.521 4.340 -0.012 0.000 0.275 21 L C -1.163 175.707 176.870 0.001 0.000 1.099 21 L CA -1.127 53.711 54.840 -0.002 0.000 0.808 21 L CB 0.794 42.910 42.059 0.096 0.000 1.149 21 L HN -0.031 nan 8.230 nan 0.000 0.442 22 P HA -0.038 nan 4.420 nan 0.000 0.235 22 P C 0.056 177.298 177.300 -0.096 0.000 1.177 22 P CA 0.387 63.416 63.100 -0.117 0.000 0.785 22 P CB 0.135 31.702 31.700 -0.222 0.000 0.885 23 H N 0.817 119.847 119.070 -0.067 0.000 2.972 23 H HA 0.252 4.801 4.556 -0.012 0.000 0.343 23 H C 1.082 176.402 175.328 -0.014 0.000 1.054 23 H CA 0.763 56.789 56.048 -0.038 0.000 1.412 23 H CB 0.257 29.997 29.762 -0.037 0.000 1.385 23 H HN -0.048 nan 8.280 nan 0.000 0.600 24 R N 1.007 121.565 120.500 0.097 0.000 2.869 24 R HA 0.188 4.520 4.340 -0.012 0.000 0.263 24 R C -0.938 175.433 176.300 0.117 0.000 1.066 24 R CA -1.289 54.870 56.100 0.098 0.000 0.960 24 R CB 0.892 31.232 30.300 0.067 0.000 1.221 24 R HN 0.654 nan 8.270 nan 0.000 0.474 25 Y N 3.782 124.096 120.300 0.023 0.000 2.712 25 Y HA 0.042 4.587 4.550 -0.009 0.000 0.333 25 Y C -1.113 174.793 175.900 0.010 0.000 1.225 25 Y CA -0.280 57.831 58.100 0.019 0.000 1.499 25 Y CB 0.593 39.061 38.460 0.013 0.000 1.288 25 Y HN 0.288 nan 8.280 nan 0.000 0.575 26 P HA 0.160 nan 4.420 nan 0.000 0.240 26 P C -0.482 176.617 177.300 -0.334 0.000 1.854 26 P CA 0.119 62.673 63.100 -0.910 0.000 1.081 26 P CB 0.378 31.367 31.700 -1.184 0.000 1.646 27 M N -0.321 119.203 119.600 -0.127 0.000 2.340 27 M HA 0.200 4.672 4.480 -0.012 0.000 0.345 27 M C 0.017 176.362 176.300 0.075 0.000 1.008 27 M CA -0.564 54.728 55.300 -0.013 0.000 0.987 27 M CB 0.430 33.045 32.600 0.026 0.000 1.598 27 M HN 0.015 nan 8.290 nan 0.000 0.569 28 L N 2.070 123.335 121.223 0.069 0.000 2.268 28 L HA 0.348 4.681 4.340 -0.012 0.000 0.289 28 L C -0.071 176.822 176.870 0.038 0.000 1.064 28 L CA 0.432 55.311 54.840 0.065 0.000 0.824 28 L CB 0.105 42.218 42.059 0.090 0.000 1.202 28 L HN 0.232 nan 8.230 nan 0.000 0.433 29 L N 6.113 127.340 121.223 0.007 0.000 2.984 29 L HA 0.372 4.705 4.340 -0.012 0.000 0.246 29 L C -0.676 176.257 176.870 0.106 0.000 1.268 29 L CA -0.262 54.626 54.840 0.080 0.000 1.054 29 L CB 0.201 42.343 42.059 0.138 0.000 1.393 29 L HN 0.347 nan 8.230 nan 0.000 0.532 30 V N -1.157 118.773 119.914 0.025 0.000 2.569 30 V HA 0.260 4.373 4.120 -0.012 0.000 0.301 30 V C -0.143 175.900 176.094 -0.086 0.000 1.044 30 V CA -0.526 61.782 62.300 0.013 0.000 0.874 30 V CB 2.188 33.971 31.823 -0.066 0.000 1.002 30 V HN 0.098 nan 8.190 nan 0.000 0.424 31 D N 2.679 122.968 120.400 -0.185 0.000 2.324 31 D HA 0.158 4.791 4.640 -0.012 0.000 0.212 31 D C 0.818 176.913 176.300 -0.343 0.000 0.984 31 D CA 0.582 54.440 54.000 -0.237 0.000 0.885 31 D CB 1.015 41.664 40.800 -0.253 0.000 0.996 31 D HN 0.469 nan 8.370 nan 0.000 0.505 32 R N -0.164 119.999 120.500 -0.562 0.000 2.663 32 R HA 0.473 4.806 4.340 -0.012 0.000 0.267 32 R C -1.835 174.198 176.300 -0.445 0.000 1.038 32 R CA -0.510 55.269 56.100 -0.536 0.000 0.886 32 R CB 1.575 31.468 30.300 -0.678 0.000 1.249 32 R HN -0.188 nan 8.270 nan 0.000 0.463 33 I N 2.852 123.227 120.570 -0.325 0.000 2.382 33 I HA 0.219 4.382 4.170 -0.012 0.000 0.286 33 I C 1.122 177.150 176.117 -0.149 0.000 1.002 33 I CA -0.473 60.702 61.300 -0.208 0.000 1.135 33 I CB 2.210 40.073 38.000 -0.229 0.000 1.288 33 I HN 0.852 nan 8.210 nan 0.000 0.448 34 T N 0.735 115.241 114.554 -0.080 0.000 3.040 34 T HA 0.258 4.601 4.350 -0.012 0.000 0.252 34 T C 0.561 175.234 174.700 -0.046 0.000 1.064 34 T CA 0.246 62.306 62.100 -0.067 0.000 1.110 34 T CB 0.211 69.072 68.868 -0.011 0.000 0.921 34 T HN 0.505 nan 8.240 nan 0.000 0.480 35 E N 0.665 120.851 120.200 -0.024 0.000 2.275 35 E HA 0.599 4.942 4.350 -0.012 0.000 0.270 35 E C -1.977 174.653 176.600 0.049 0.000 0.882 35 E CA -0.859 55.543 56.400 0.003 0.000 0.758 35 E CB 2.433 32.126 29.700 -0.013 0.000 1.195 35 E HN 0.044 nan 8.360 nan 0.000 0.419 36 L N 3.062 124.341 121.223 0.093 0.000 2.505 36 L HA 0.418 4.750 4.340 -0.012 0.000 0.266 36 L C -1.895 175.050 176.870 0.125 0.000 0.954 36 L CA -0.459 54.471 54.840 0.152 0.000 0.852 36 L CB 1.805 44.054 42.059 0.316 0.000 1.282 36 L HN 0.668 nan 8.230 nan 0.000 0.403 37 Q N 3.874 123.738 119.800 0.106 0.000 2.337 37 Q HA 0.703 5.036 4.340 -0.012 0.000 0.260 37 Q C -0.626 175.425 176.000 0.086 0.000 0.982 37 Q CA -0.214 55.641 55.803 0.086 0.000 0.734 37 Q CB 1.815 30.595 28.738 0.069 0.000 1.272 37 Q HN 0.800 nan 8.270 nan 0.000 0.461 38 A N 4.026 126.893 122.820 0.077 0.000 2.598 38 A HA 0.039 4.351 4.320 -0.012 0.000 0.239 38 A C 0.324 177.947 177.584 0.065 0.000 1.032 38 A CA 1.128 53.201 52.037 0.059 0.000 0.760 38 A CB -0.561 18.462 19.000 0.039 0.000 0.946 38 A HN 1.102 nan 8.150 nan 0.000 0.512 39 N N 0.321 119.076 118.700 0.093 0.000 2.815 39 N HA -0.282 4.451 4.740 -0.012 0.000 0.247 39 N C 0.852 176.427 175.510 0.108 0.000 1.030 39 N CA 1.965 55.061 53.050 0.077 0.000 0.881 39 N CB -0.744 37.719 38.487 -0.041 0.000 1.134 39 N HN 0.860 nan 8.380 nan 0.000 0.582 40 Q N -0.682 119.188 119.800 0.115 0.000 2.631 40 Q HA 0.212 4.545 4.340 -0.012 0.000 0.220 40 Q C 0.199 176.268 176.000 0.115 0.000 0.819 40 Q CA 0.632 56.499 55.803 0.107 0.000 0.914 40 Q CB 0.689 29.476 28.738 0.081 0.000 1.248 40 Q HN 0.448 nan 8.270 nan 0.000 0.629 41 K N -0.500 119.963 120.400 0.105 0.000 2.617 41 K HA 0.642 4.955 4.320 -0.012 0.000 0.293 41 K C -1.722 174.929 176.600 0.085 0.000 1.034 41 K CA -0.777 55.569 56.287 0.099 0.000 0.884 41 K CB 1.688 34.243 32.500 0.091 0.000 1.541 41 K HN 0.087 nan 8.250 nan 0.000 0.409 42 I N 0.746 121.357 120.570 0.069 0.000 2.841 42 I HA 0.525 4.688 4.170 -0.012 0.000 0.298 42 I C -1.877 174.233 176.117 -0.011 0.000 1.304 42 I CA -1.048 60.277 61.300 0.043 0.000 1.019 42 I CB 2.455 40.487 38.000 0.053 0.000 1.282 42 I HN 0.488 nan 8.210 nan 0.000 0.432 43 V N 6.314 126.193 119.914 -0.058 0.000 2.482 43 V HA 0.914 5.026 4.120 -0.012 0.000 0.295 43 V C -0.251 175.795 176.094 -0.080 0.000 1.026 43 V CA -0.168 62.031 62.300 -0.168 0.000 0.856 43 V CB 1.103 32.770 31.823 -0.260 0.000 1.001 43 V HN 0.886 nan 8.190 nan 0.000 0.424 44 A N 4.600 127.411 122.820 -0.015 0.000 2.564 44 A HA 1.078 5.391 4.320 -0.012 0.000 0.288 44 A C -1.567 176.073 177.584 0.093 0.000 1.164 44 A CA -0.629 51.420 52.037 0.021 0.000 0.712 44 A CB 2.278 21.269 19.000 -0.015 0.000 1.303 44 A HN 1.498 nan 8.150 nan 0.000 0.418 45 Y N -1.277 118.956 120.300 -0.112 0.000 2.670 45 Y HA 0.809 5.352 4.550 -0.012 0.000 0.334 45 Y C -0.971 174.815 175.900 -0.189 0.000 1.185 45 Y CA -1.026 56.902 58.100 -0.287 0.000 1.053 45 Y CB 1.497 39.816 38.460 -0.234 0.000 1.298 45 Y HN 0.718 nan 8.280 nan 0.000 0.459 46 K N 2.479 122.813 120.400 -0.110 0.000 2.541 46 K HA 0.388 4.701 4.320 -0.012 0.000 0.250 46 K C -1.553 175.050 176.600 0.005 0.000 0.950 46 K CA -0.728 55.519 56.287 -0.067 0.000 0.805 46 K CB 1.228 33.720 32.500 -0.014 0.000 1.166 46 K HN 0.870 nan 8.250 nan 0.000 0.430 47 N N 3.584 122.327 118.700 0.072 0.000 2.518 47 N HA 0.179 4.911 4.740 -0.012 0.000 0.266 47 N C -0.440 175.050 175.510 -0.033 0.000 1.196 47 N CA 0.008 53.094 53.050 0.060 0.000 0.947 47 N CB 0.565 39.115 38.487 0.104 0.000 1.098 47 N HN 0.457 nan 8.380 nan 0.000 0.450 48 I N 1.147 121.681 120.570 -0.059 0.000 2.362 48 I HA 0.245 4.408 4.170 -0.012 0.000 0.289 48 I C 0.780 176.917 176.117 0.033 0.000 0.994 48 I CA -0.321 60.944 61.300 -0.059 0.000 1.158 48 I CB 0.809 38.728 38.000 -0.135 0.000 1.315 48 I HN 0.272 nan 8.210 nan 0.000 0.451 49 T N 4.455 119.079 114.554 0.117 0.000 2.907 49 T HA 0.365 4.707 4.350 -0.012 0.000 0.292 49 T C 0.580 175.363 174.700 0.138 0.000 1.043 49 T CA -0.396 61.770 62.100 0.111 0.000 1.003 49 T CB 1.073 70.012 68.868 0.119 0.000 1.084 49 T HN 0.366 nan 8.240 nan 0.000 0.483 50 F N 3.307 123.215 119.950 -0.070 0.000 2.365 50 F HA 0.163 4.685 4.527 -0.009 0.000 0.300 50 F C 1.740 177.612 175.800 0.120 0.000 1.090 50 F CA 1.136 59.069 58.000 -0.111 0.000 1.408 50 F CB -0.024 38.909 39.000 -0.112 0.000 1.060 50 F HN 0.655 nan 8.300 nan 0.000 0.534 51 N N 1.342 120.149 118.700 0.177 0.000 2.715 51 N HA -0.047 4.686 4.740 -0.012 0.000 0.254 51 N C -0.900 174.686 175.510 0.127 0.000 1.306 51 N CA 0.119 53.246 53.050 0.128 0.000 0.956 51 N CB -0.310 38.263 38.487 0.143 0.000 1.296 51 N HN 0.460 nan 8.380 nan 0.000 0.512 52 E N -0.149 120.145 120.200 0.155 0.000 2.199 52 E HA 0.022 4.365 4.350 -0.012 0.000 0.265 52 E C -0.214 176.415 176.600 0.049 0.000 0.882 52 E CA -0.661 55.838 56.400 0.166 0.000 0.759 52 E CB 1.732 31.574 29.700 0.237 0.000 1.148 52 E HN 0.092 nan 8.360 nan 0.000 0.412 53 D N 1.958 122.377 120.400 0.032 0.000 2.172 53 D HA -0.182 4.451 4.640 -0.012 0.000 0.196 53 D C 1.633 177.857 176.300 -0.128 0.000 0.999 53 D CA 0.973 54.958 54.000 -0.025 0.000 0.856 53 D CB 0.159 40.967 40.800 0.014 0.000 0.934 53 D HN 0.304 nan 8.370 nan 0.000 0.453 54 V N -0.472 119.293 119.914 -0.247 0.000 2.453 54 V HA -0.248 3.865 4.120 -0.012 0.000 0.252 54 V C 1.899 177.735 176.094 -0.428 0.000 1.068 54 V CA 1.635 63.687 62.300 -0.413 0.000 1.070 54 V CB -0.627 30.820 31.823 -0.627 0.000 0.664 54 V HN 0.226 nan 8.190 nan 0.000 0.461 55 F N 0.181 120.047 119.950 -0.140 0.000 2.604 55 F HA -0.006 4.517 4.527 -0.007 0.000 0.298 55 F C 2.232 177.944 175.800 -0.148 0.000 1.131 55 F CA 0.870 58.776 58.000 -0.156 0.000 1.457 55 F CB -0.410 38.427 39.000 -0.272 0.000 1.095 55 F HN 0.240 nan 8.300 nan 0.000 0.574 56 N N 0.246 118.935 118.700 -0.019 0.000 2.223 56 N HA -0.086 4.647 4.740 -0.012 0.000 0.185 56 N C 1.961 177.492 175.510 0.034 0.000 1.016 56 N CA 1.407 54.461 53.050 0.007 0.000 0.863 56 N CB -0.321 38.161 38.487 -0.008 0.000 0.983 56 N HN 0.338 nan 8.380 nan 0.000 0.429 57 G N -2.108 106.687 108.800 -0.008 0.000 3.441 57 G HA2 -0.009 3.944 3.960 -0.012 0.000 0.263 57 G HA3 -0.009 3.944 3.960 -0.012 0.000 0.263 57 G C -0.081 174.775 174.900 -0.074 0.000 1.014 57 G CA -0.076 45.022 45.100 -0.002 0.000 0.833 57 G HN 0.281 nan 8.290 nan 0.000 0.514 58 H N -0.296 118.603 119.070 -0.285 0.000 2.562 58 H HA 0.433 4.980 4.556 -0.014 0.000 0.230 58 H C -1.563 173.538 175.328 -0.379 0.000 1.415 58 H CA -0.422 55.151 56.048 -0.792 0.000 1.454 58 H CB -0.042 29.247 29.762 -0.788 0.000 1.716 58 H HN 0.041 nan 8.280 nan 0.000 0.538 59 F N 1.173 121.198 119.950 0.125 0.000 2.640 59 F HA 0.451 4.971 4.527 -0.013 0.000 0.324 59 F C -2.058 173.798 175.800 0.094 0.000 1.077 59 F CA -2.516 55.497 58.000 0.022 0.000 0.965 59 F CB 1.130 40.078 39.000 -0.086 0.000 1.351 59 F HN 0.222 nan 8.300 nan 0.000 0.487 60 P HA 0.167 nan 4.420 nan 0.000 0.267 60 P C -0.513 176.898 177.300 0.185 0.000 1.205 60 P CA 0.670 63.889 63.100 0.199 0.000 0.765 60 P CB 0.209 31.996 31.700 0.145 0.000 0.828 61 N N 0.408 119.219 118.700 0.185 0.000 2.857 61 N HA -0.211 4.522 4.740 -0.012 0.000 0.242 61 N C 0.079 175.673 175.510 0.140 0.000 0.983 61 N CA 1.234 54.366 53.050 0.137 0.000 0.934 61 N CB -0.740 37.797 38.487 0.084 0.000 1.115 61 N HN 0.366 nan 8.380 nan 0.000 0.593 62 K N -0.254 120.270 120.400 0.206 0.000 3.050 62 K HA 0.198 4.511 4.320 -0.012 0.000 0.185 62 K C -2.949 173.829 176.600 0.297 0.000 1.147 62 K CA -1.400 55.012 56.287 0.209 0.000 0.916 62 K CB 1.058 33.661 32.500 0.172 0.000 1.119 62 K HN -0.005 nan 8.250 nan 0.000 0.605 63 P HA 0.080 nan 4.420 nan 0.000 0.260 63 P C -0.288 177.208 177.300 0.327 0.000 1.207 63 P CA -0.020 63.255 63.100 0.291 0.000 0.780 63 P CB 0.376 32.089 31.700 0.021 0.000 0.789 64 I N 4.850 125.759 120.570 0.564 0.000 2.478 64 I HA 0.236 4.399 4.170 -0.012 0.000 0.287 64 I C 0.039 176.547 176.117 0.651 0.000 1.042 64 I CA -1.214 60.404 61.300 0.530 0.000 1.067 64 I CB 1.172 39.423 38.000 0.419 0.000 1.233 64 I HN 0.190 nan 8.210 nan 0.000 0.431 65 F N 8.516 128.723 119.950 0.429 0.000 2.502 65 F HA 0.334 4.857 4.527 -0.007 0.000 0.371 65 F C -1.747 173.966 175.800 -0.146 0.000 1.083 65 F CA -1.808 56.258 58.000 0.110 0.000 1.174 65 F CB 0.468 39.583 39.000 0.193 0.000 1.096 65 F HN 0.268 nan 8.300 nan 0.000 0.545 66 P HA -0.032 nan 4.420 nan 0.000 0.257 66 P C 0.765 177.712 177.300 -0.588 0.000 1.162 66 P CA 0.736 63.270 63.100 -0.943 0.000 0.762 66 P CB 0.577 31.614 31.700 -1.105 0.000 0.753 67 G N 3.267 111.753 108.800 -0.522 0.000 2.469 67 G HA2 -0.279 3.674 3.960 -0.012 0.000 0.219 67 G HA3 -0.279 3.674 3.960 -0.012 0.000 0.219 67 G C 1.371 176.196 174.900 -0.125 0.000 1.150 67 G CA 1.094 45.798 45.100 -0.660 0.000 0.763 67 G HN 0.488 nan 8.290 nan 0.000 0.561 68 V N -0.881 118.960 119.914 -0.121 0.000 2.594 68 V HA -0.019 4.094 4.120 -0.012 0.000 0.253 68 V C 2.631 178.711 176.094 -0.024 0.000 1.069 68 V CA 1.461 63.769 62.300 0.014 0.000 1.082 68 V CB -0.521 31.271 31.823 -0.051 0.000 0.680 68 V HN 0.340 nan 8.190 nan 0.000 0.469 69 L N -0.625 120.486 121.223 -0.187 0.000 2.240 69 L HA 0.043 4.376 4.340 -0.012 0.000 0.211 69 L C 2.601 179.553 176.870 0.136 0.000 1.106 69 L CA 1.261 56.006 54.840 -0.157 0.000 0.793 69 L CB -0.389 41.319 42.059 -0.585 0.000 0.927 69 L HN 0.278 nan 8.230 nan 0.000 0.446 70 I N -0.714 119.991 120.570 0.226 0.000 2.179 70 I HA -0.256 3.906 4.170 -0.012 0.000 0.242 70 I C 2.470 178.777 176.117 0.317 0.000 1.088 70 I CA 1.060 62.624 61.300 0.441 0.000 1.357 70 I CB -0.287 37.976 38.000 0.439 0.000 1.051 70 I HN 0.012 nan 8.210 nan 0.000 0.409 71 V N 0.811 120.885 119.914 0.265 0.000 2.295 71 V HA -0.286 3.827 4.120 -0.012 0.000 0.246 71 V C 2.551 178.761 176.094 0.194 0.000 1.049 71 V CA 2.187 64.618 62.300 0.218 0.000 1.024 71 V CB -0.667 31.273 31.823 0.195 0.000 0.648 71 V HN 0.430 nan 8.190 nan 0.000 0.447 72 E N 1.162 121.471 120.200 0.181 0.000 2.085 72 E HA -0.165 4.178 4.350 -0.012 0.000 0.194 72 E C 2.180 178.755 176.600 -0.042 0.000 0.994 72 E CA 1.805 58.302 56.400 0.162 0.000 0.801 72 E CB -0.882 28.891 29.700 0.122 0.000 0.743 72 E HN 0.480 nan 8.360 nan 0.000 0.453 73 G N 0.019 108.758 108.800 -0.102 0.000 2.408 73 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.217 73 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.217 73 G C 1.626 175.937 174.900 -0.983 0.000 1.150 73 G CA 1.034 45.849 45.100 -0.474 0.000 0.776 73 G HN 0.275 nan 8.290 nan 0.000 0.542 74 M N 0.781 119.980 119.600 -0.669 0.000 2.132 74 M HA 0.044 4.517 4.480 -0.012 0.000 0.263 74 M C 3.043 179.199 176.300 -0.239 0.000 1.065 74 M CA 1.366 56.409 55.300 -0.428 0.000 1.122 74 M CB -0.191 32.377 32.600 -0.052 0.000 1.365 74 M HN 0.294 nan 8.290 nan 0.000 0.411 75 A N 0.109 122.835 122.820 -0.156 0.000 1.902 75 A HA -0.207 4.106 4.320 -0.012 0.000 0.217 75 A C 2.012 179.418 177.584 -0.297 0.000 1.181 75 A CA 1.544 53.447 52.037 -0.223 0.000 0.623 75 A CB -0.706 18.022 19.000 -0.453 0.000 0.818 75 A HN 0.567 nan 8.150 nan 0.000 0.443 76 Q N -0.326 119.272 119.800 -0.336 0.000 2.084 76 Q HA -0.127 4.205 4.340 -0.012 0.000 0.202 76 Q C 2.462 178.324 176.000 -0.230 0.000 0.978 76 Q CA 1.693 57.282 55.803 -0.356 0.000 0.844 76 Q CB -0.245 28.219 28.738 -0.458 0.000 0.898 76 Q HN 0.645 nan 8.270 nan 0.000 0.426 77 S N 0.452 116.002 115.700 -0.250 0.000 2.348 77 S HA -0.144 4.319 4.470 -0.012 0.000 0.221 77 S C 1.985 176.550 174.600 -0.058 0.000 1.033 77 S CA 1.214 59.326 58.200 -0.146 0.000 1.010 77 S CB -0.692 62.421 63.200 -0.145 0.000 0.891 77 S HN 0.648 nan 8.310 nan 0.000 0.442 78 G N 1.133 109.886 108.800 -0.079 0.000 2.440 78 G HA2 -0.106 3.846 3.960 -0.012 0.000 0.218 78 G HA3 -0.106 3.846 3.960 -0.012 0.000 0.218 78 G C 1.449 176.293 174.900 -0.093 0.000 1.154 78 G CA 1.050 46.125 45.100 -0.041 0.000 0.767 78 G HN 0.570 nan 8.290 nan 0.000 0.552 79 G N 0.285 109.009 108.800 -0.126 0.000 2.418 79 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.217 79 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.217 79 G C 1.623 176.463 174.900 -0.100 0.000 1.158 79 G CA 0.889 45.901 45.100 -0.147 0.000 0.771 79 G HN 0.385 nan 8.290 nan 0.000 0.545 80 F N 0.702 120.540 119.950 -0.186 0.000 2.102 80 F HA -0.041 4.478 4.527 -0.013 0.000 0.298 80 F C 2.349 178.059 175.800 -0.151 0.000 1.105 80 F CA 1.405 59.314 58.000 -0.153 0.000 1.239 80 F CB -0.179 38.716 39.000 -0.175 0.000 0.991 80 F HN 0.126 nan 8.300 nan 0.000 0.474 81 L N 0.904 122.187 121.223 0.100 0.000 2.012 81 L HA -0.131 4.202 4.340 -0.012 0.000 0.210 81 L C 2.456 179.109 176.870 -0.362 0.000 1.073 81 L CA 2.188 57.009 54.840 -0.032 0.000 0.748 81 L CB -1.484 40.577 42.059 0.003 0.000 0.891 81 L HN 0.184 nan 8.230 nan 0.000 0.431 82 A N -0.865 121.581 122.820 -0.624 0.000 1.865 82 A HA -0.284 4.028 4.320 -0.012 0.000 0.217 82 A C 2.306 179.351 177.584 -0.899 0.000 1.191 82 A CA 2.037 53.203 52.037 -1.453 0.000 0.623 82 A CB -1.346 16.803 19.000 -1.418 0.000 0.826 82 A HN 0.559 nan 8.150 nan 0.000 0.444 83 F N 1.898 121.529 119.950 -0.531 0.000 2.069 83 F HA -0.233 4.288 4.527 -0.011 0.000 0.298 83 F C 2.807 178.510 175.800 -0.163 0.000 1.113 83 F CA 2.809 60.683 58.000 -0.210 0.000 1.214 83 F CB -0.717 38.134 39.000 -0.249 0.000 0.978 83 F HN 0.348 nan 8.300 nan 0.000 0.474 84 T N -2.763 111.640 114.554 -0.251 0.000 2.881 84 T HA -0.151 4.192 4.350 -0.012 0.000 0.270 84 T C 2.136 176.700 174.700 -0.227 0.000 1.068 84 T CA 1.400 63.352 62.100 -0.247 0.000 1.131 84 T CB -0.876 67.820 68.868 -0.286 0.000 0.871 84 T HN 0.258 nan 8.240 nan 0.000 0.479 85 S N 1.286 116.828 115.700 -0.264 0.000 2.382 85 S HA 0.126 4.588 4.470 -0.012 0.000 0.228 85 S C 1.860 176.332 174.600 -0.213 0.000 1.027 85 S CA 0.981 59.082 58.200 -0.166 0.000 0.991 85 S CB -0.391 62.754 63.200 -0.092 0.000 0.823 85 S HN 0.459 nan 8.310 nan 0.000 0.469 86 L N -1.316 119.668 121.223 -0.399 0.000 2.168 86 L HA 0.124 4.456 4.340 -0.012 0.000 0.203 86 L C 1.809 178.182 176.870 -0.830 0.000 1.078 86 L CA 0.658 55.102 54.840 -0.661 0.000 0.780 86 L CB -0.111 41.315 42.059 -1.055 0.000 0.939 86 L HN 0.418 nan 8.230 nan 0.000 0.451 87 W N 0.118 121.087 121.300 -0.551 0.000 2.870 87 W HA 0.390 5.043 4.660 -0.012 0.000 0.358 87 W C 1.028 177.374 176.519 -0.288 0.000 1.043 87 W CA 0.606 57.666 57.345 -0.476 0.000 1.692 87 W CB -0.045 28.957 29.460 -0.764 0.000 1.100 87 W HN 0.196 nan 8.180 nan 0.000 0.557 88 G N 1.826 110.582 108.800 -0.073 0.000 2.750 88 G HA2 -0.339 3.614 3.960 -0.012 0.000 0.228 88 G HA3 -0.339 3.614 3.960 -0.012 0.000 0.228 88 G C -0.862 174.142 174.900 0.173 0.000 1.367 88 G CA -0.541 44.599 45.100 0.067 0.000 0.871 88 G HN 0.046 nan 8.290 nan 0.000 0.560 89 F N 2.515 122.529 119.950 0.106 0.000 2.613 89 F HA 0.437 4.956 4.527 -0.012 0.000 0.341 89 F C 0.511 176.404 175.800 0.156 0.000 1.288 89 F CA -0.098 57.985 58.000 0.139 0.000 1.103 89 F CB 0.186 39.318 39.000 0.220 0.000 1.423 89 F HN 0.361 nan 8.300 nan 0.000 0.651 90 D N 7.279 127.668 120.400 -0.018 0.000 2.438 90 D HA 0.263 4.896 4.640 -0.012 0.000 0.257 90 D C -2.122 174.076 176.300 -0.170 0.000 1.148 90 D CA -2.037 51.944 54.000 -0.031 0.000 0.902 90 D CB 1.765 42.630 40.800 0.108 0.000 1.062 90 D HN 0.179 nan 8.370 nan 0.000 0.518 91 P HA -0.109 nan 4.420 nan 0.000 0.215 91 P C 0.965 178.119 177.300 -0.242 0.000 1.153 91 P CA 1.118 64.006 63.100 -0.353 0.000 0.853 91 P CB 0.499 32.018 31.700 -0.300 0.000 0.788 92 E N -0.538 119.565 120.200 -0.161 0.000 2.058 92 E HA -0.172 4.170 4.350 -0.012 0.000 0.194 92 E C 2.013 178.511 176.600 -0.169 0.000 0.997 92 E CA 1.094 57.414 56.400 -0.133 0.000 0.801 92 E CB -0.665 28.985 29.700 -0.084 0.000 0.746 92 E HN 0.286 nan 8.360 nan 0.000 0.450 93 I N 1.085 121.550 120.570 -0.174 0.000 2.333 93 I HA -0.171 3.992 4.170 -0.012 0.000 0.246 93 I C 2.604 178.527 176.117 -0.323 0.000 1.106 93 I CA 0.601 61.748 61.300 -0.255 0.000 1.411 93 I CB -0.339 37.434 38.000 -0.378 0.000 1.082 93 I HN 0.069 nan 8.210 nan 0.000 0.420 94 A N 1.137 123.713 122.820 -0.406 0.000 1.948 94 A HA -0.305 4.008 4.320 -0.012 0.000 0.220 94 A C 2.321 179.569 177.584 -0.561 0.000 1.177 94 A CA 2.138 53.614 52.037 -0.935 0.000 0.636 94 A CB -0.641 17.719 19.000 -1.066 0.000 0.815 94 A HN 0.417 nan 8.150 nan 0.000 0.449 95 K N -0.197 119.979 120.400 -0.375 0.000 2.515 95 K HA -0.104 4.209 4.320 -0.012 0.000 0.196 95 K C 1.372 177.834 176.600 -0.230 0.000 1.038 95 K CA 1.662 57.789 56.287 -0.266 0.000 0.967 95 K CB -0.198 32.183 32.500 -0.198 0.000 0.780 95 K HN 0.635 nan 8.250 nan 0.000 0.483 96 T N -3.095 111.306 114.554 -0.254 0.000 3.010 96 T HA 0.254 4.597 4.350 -0.012 0.000 0.257 96 T C 0.245 174.812 174.700 -0.221 0.000 1.020 96 T CA -0.519 61.458 62.100 -0.206 0.000 0.938 96 T CB 0.334 69.093 68.868 -0.182 0.000 1.049 96 T HN -0.121 nan 8.240 nan 0.000 0.522 97 K N 0.798 121.026 120.400 -0.287 0.000 2.238 97 K HA 0.759 5.072 4.320 -0.012 0.000 0.239 97 K C -1.280 175.145 176.600 -0.292 0.000 0.987 97 K CA -1.233 54.897 56.287 -0.262 0.000 0.857 97 K CB 1.532 33.880 32.500 -0.252 0.000 1.154 97 K HN 0.172 nan 8.250 nan 0.000 0.439 98 I N 1.770 122.161 120.570 -0.298 0.000 2.722 98 I HA 0.305 4.468 4.170 -0.012 0.000 0.292 98 I C -1.534 174.302 176.117 -0.468 0.000 1.267 98 I CA -0.815 60.239 61.300 -0.410 0.000 1.036 98 I CB 1.979 39.672 38.000 -0.512 0.000 1.281 98 I HN 0.268 nan 8.210 nan 0.000 0.423 99 V N 8.469 128.165 119.914 -0.364 0.000 2.439 99 V HA 0.421 4.534 4.120 -0.012 0.000 0.282 99 V C -0.668 175.281 176.094 -0.243 0.000 1.039 99 V CA -0.235 61.913 62.300 -0.253 0.000 0.913 99 V CB 1.280 33.012 31.823 -0.151 0.000 0.983 99 V HN 0.556 nan 8.190 nan 0.000 0.460 100 Y N 2.826 123.118 120.300 -0.014 0.000 2.485 100 Y HA 0.487 5.031 4.550 -0.010 0.000 0.345 100 Y C -0.010 175.928 175.900 0.064 0.000 0.998 100 Y CA -0.982 57.130 58.100 0.020 0.000 1.059 100 Y CB 2.121 40.614 38.460 0.056 0.000 1.234 100 Y HN 0.482 nan 8.280 nan 0.000 0.461 101 F N 3.424 123.514 119.950 0.234 0.000 2.504 101 F HA 0.070 4.588 4.527 -0.014 0.000 0.369 101 F C 0.980 176.843 175.800 0.104 0.000 1.082 101 F CA 0.195 58.274 58.000 0.133 0.000 1.216 101 F CB 0.754 39.809 39.000 0.092 0.000 1.108 101 F HN 0.603 nan 8.300 nan 0.000 0.554 102 M N 1.461 121.272 119.600 0.352 0.000 2.738 102 M HA 0.089 4.562 4.480 -0.012 0.000 0.256 102 M C 0.311 176.693 176.300 0.137 0.000 1.253 102 M CA 0.600 56.020 55.300 0.199 0.000 1.223 102 M CB 0.526 33.228 32.600 0.170 0.000 1.263 102 M HN 0.609 nan 8.290 nan 0.000 0.521 103 T N -1.093 113.555 114.554 0.155 0.000 2.864 103 T HA 0.739 5.082 4.350 -0.012 0.000 0.299 103 T C -0.832 173.899 174.700 0.052 0.000 1.166 103 T CA -0.812 61.328 62.100 0.065 0.000 1.007 103 T CB 2.375 71.279 68.868 0.059 0.000 1.219 103 T HN 0.104 nan 8.240 nan 0.000 0.506 104 I N 1.117 121.665 120.570 -0.036 0.000 2.571 104 I HA 0.489 4.652 4.170 -0.012 0.000 0.289 104 I C -1.262 174.831 176.117 -0.040 0.000 1.115 104 I CA -0.719 60.548 61.300 -0.055 0.000 1.045 104 I CB 2.194 40.069 38.000 -0.208 0.000 1.238 104 I HN 0.726 nan 8.210 nan 0.000 0.424 105 D N 4.959 125.350 120.400 -0.015 0.000 2.579 105 D HA 0.291 4.924 4.640 -0.012 0.000 0.257 105 D C -0.706 175.575 176.300 -0.031 0.000 1.176 105 D CA -0.669 53.318 54.000 -0.023 0.000 0.914 105 D CB 2.360 43.158 40.800 -0.004 0.000 1.431 105 D HN 0.402 nan 8.370 nan 0.000 0.454 106 K N -0.069 120.307 120.400 -0.040 0.000 3.177 106 K HA -0.149 4.163 4.320 -0.012 0.000 0.266 106 K C -0.462 176.087 176.600 -0.085 0.000 0.937 106 K CA 0.078 56.336 56.287 -0.049 0.000 0.702 106 K CB -1.299 31.188 32.500 -0.023 0.000 1.365 106 K HN 0.149 nan 8.250 nan 0.000 0.466 107 V N 1.110 120.939 119.914 -0.140 0.000 2.461 107 V HA 0.219 4.331 4.120 -0.012 0.000 0.275 107 V C 0.416 176.291 176.094 -0.365 0.000 1.047 107 V CA -0.048 62.096 62.300 -0.260 0.000 0.955 107 V CB 1.388 33.019 31.823 -0.320 0.000 0.988 107 V HN 0.244 nan 8.190 nan 0.000 0.471 108 K N 4.637 124.803 120.400 -0.390 0.000 2.507 108 K HA 0.534 4.847 4.320 -0.012 0.000 0.251 108 K C -1.634 174.788 176.600 -0.296 0.000 0.943 108 K CA -0.544 55.555 56.287 -0.314 0.000 0.794 108 K CB 1.481 33.914 32.500 -0.113 0.000 1.188 108 K HN 0.502 nan 8.250 nan 0.000 0.428 109 F N 4.040 124.025 119.950 0.059 0.000 2.385 109 F HA 0.408 4.927 4.527 -0.013 0.000 0.360 109 F C 1.309 177.148 175.800 0.065 0.000 1.122 109 F CA -0.681 57.362 58.000 0.072 0.000 1.090 109 F CB 1.432 40.480 39.000 0.081 0.000 1.150 109 F HN 0.479 nan 8.300 nan 0.000 0.472 110 R N 2.506 123.147 120.500 0.235 0.000 2.167 110 R HA 0.378 4.711 4.340 -0.012 0.000 0.201 110 R C -0.137 176.244 176.300 0.136 0.000 1.024 110 R CA 0.558 56.747 56.100 0.148 0.000 1.053 110 R CB 0.606 30.966 30.300 0.100 0.000 0.987 110 R HN 0.474 nan 8.270 nan 0.000 0.493 111 I N 2.470 123.129 120.570 0.148 0.000 2.569 111 I HA 0.297 4.460 4.170 -0.012 0.000 0.290 111 I C -2.439 173.756 176.117 0.130 0.000 1.088 111 I CA -2.658 58.712 61.300 0.118 0.000 1.047 111 I CB 2.591 40.645 38.000 0.090 0.000 1.237 111 I HN -0.132 nan 8.210 nan 0.000 0.421 112 P HA 0.146 nan 4.420 nan 0.000 0.271 112 P C -0.670 176.712 177.300 0.137 0.000 1.216 112 P CA -0.143 63.034 63.100 0.127 0.000 0.776 112 P CB 1.384 33.159 31.700 0.125 0.000 0.881 113 V N 3.734 123.756 119.914 0.180 0.000 2.439 113 V HA 0.435 4.547 4.120 -0.012 0.000 0.282 113 V C 0.965 177.194 176.094 0.224 0.000 1.039 113 V CA 0.097 62.508 62.300 0.185 0.000 0.913 113 V CB 1.151 33.111 31.823 0.230 0.000 0.983 113 V HN 0.877 nan 8.190 nan 0.000 0.460 114 T N 3.331 117.962 114.554 0.129 0.000 2.887 114 T HA 0.627 4.970 4.350 -0.012 0.000 0.292 114 T C -3.103 171.586 174.700 -0.018 0.000 1.087 114 T CA -2.581 59.565 62.100 0.076 0.000 1.009 114 T CB 2.106 71.001 68.868 0.045 0.000 1.203 114 T HN 0.321 nan 8.240 nan 0.000 0.518 115 P HA 0.299 nan 4.420 nan 0.000 0.264 115 P C 1.118 178.388 177.300 -0.051 0.000 1.183 115 P CA 1.691 64.716 63.100 -0.126 0.000 0.763 115 P CB 0.151 31.761 31.700 -0.151 0.000 0.807 116 G N 1.739 110.521 108.800 -0.029 0.000 2.232 116 G HA2 -0.176 3.776 3.960 -0.012 0.000 0.226 116 G HA3 -0.176 3.776 3.960 -0.012 0.000 0.226 116 G C -0.000 174.882 174.900 -0.030 0.000 0.996 116 G CA -0.317 44.769 45.100 -0.024 0.000 0.626 116 G HN 0.499 nan 8.290 nan 0.000 0.509 117 D N 0.265 120.645 120.400 -0.034 0.000 2.339 117 D HA 0.498 5.131 4.640 -0.012 0.000 0.245 117 D C 0.674 176.934 176.300 -0.067 0.000 1.115 117 D CA -0.084 53.889 54.000 -0.044 0.000 0.917 117 D CB 0.859 41.640 40.800 -0.032 0.000 1.192 117 D HN 0.396 nan 8.370 nan 0.000 0.428 118 R N 2.305 122.752 120.500 -0.087 0.000 2.272 118 R HA 0.267 4.600 4.340 -0.012 0.000 0.323 118 R C -1.041 175.180 176.300 -0.131 0.000 1.002 118 R CA -0.808 55.221 56.100 -0.119 0.000 0.900 118 R CB 0.178 30.351 30.300 -0.211 0.000 1.151 118 R HN 0.188 nan 8.270 nan 0.000 0.507 119 L N 4.349 125.479 121.223 -0.154 0.000 2.385 119 L HA 0.208 4.541 4.340 -0.012 0.000 0.285 119 L C -0.236 176.400 176.870 -0.389 0.000 1.125 119 L CA 0.435 55.131 54.840 -0.240 0.000 0.890 119 L CB 0.696 42.576 42.059 -0.298 0.000 1.251 119 L HN 0.601 nan 8.230 nan 0.000 0.445 120 E N 4.351 124.423 120.200 -0.213 0.000 2.194 120 E HA 0.165 4.508 4.350 -0.012 0.000 0.284 120 E C -1.341 175.249 176.600 -0.018 0.000 1.035 120 E CA -0.467 55.862 56.400 -0.117 0.000 0.836 120 E CB 0.477 30.213 29.700 0.061 0.000 1.070 120 E HN 0.572 nan 8.360 nan 0.000 0.401 121 Y N 3.238 123.627 120.300 0.148 0.000 2.326 121 Y HA 0.232 4.775 4.550 -0.012 0.000 0.337 121 Y C 0.193 176.134 175.900 0.068 0.000 1.023 121 Y CA -0.766 57.416 58.100 0.137 0.000 1.143 121 Y CB 1.074 39.571 38.460 0.062 0.000 1.183 121 Y HN 0.448 nan 8.280 nan 0.000 0.485 122 H N 5.152 124.350 119.070 0.214 0.000 2.786 122 H HA 0.292 4.841 4.556 -0.013 0.000 0.284 122 H C -1.028 174.376 175.328 0.126 0.000 1.104 122 H CA -0.554 55.577 56.048 0.138 0.000 1.339 122 H CB 1.006 30.828 29.762 0.100 0.000 1.427 122 H HN 0.389 nan 8.280 nan 0.000 0.497 123 L N 2.544 123.873 121.223 0.176 0.000 2.334 123 L HA 0.450 4.783 4.340 -0.012 0.000 0.273 123 L C 0.347 177.294 176.870 0.130 0.000 1.013 123 L CA -0.460 54.465 54.840 0.143 0.000 0.816 123 L CB 2.062 44.184 42.059 0.105 0.000 1.278 123 L HN 0.597 nan 8.230 nan 0.000 0.431 124 E N 1.055 121.333 120.200 0.130 0.000 2.340 124 E HA 0.384 4.726 4.350 -0.012 0.000 0.273 124 E C -1.247 175.438 176.600 0.141 0.000 0.891 124 E CA -0.840 55.636 56.400 0.127 0.000 0.757 124 E CB 3.127 32.894 29.700 0.112 0.000 1.231 124 E HN 0.173 nan 8.360 nan 0.000 0.439 125 V N 4.020 124.028 119.914 0.157 0.000 2.415 125 V HA 0.023 4.136 4.120 -0.012 0.000 0.267 125 V C 1.160 177.328 176.094 0.122 0.000 1.042 125 V CA 0.360 62.770 62.300 0.183 0.000 1.000 125 V CB 0.027 31.984 31.823 0.223 0.000 1.015 125 V HN 0.666 nan 8.190 nan 0.000 0.478 126 L N 3.381 124.668 121.223 0.107 0.000 2.249 126 L HA 0.305 4.638 4.340 -0.012 0.000 0.207 126 L C 0.956 177.843 176.870 0.028 0.000 1.090 126 L CA 0.718 55.597 54.840 0.064 0.000 0.802 126 L CB 0.003 42.100 42.059 0.063 0.000 0.947 126 L HN 0.605 nan 8.230 nan 0.000 0.453 127 K N -0.125 120.285 120.400 0.017 0.000 2.583 127 K HA 0.318 4.631 4.320 -0.012 0.000 0.260 127 K C -1.721 174.790 176.600 -0.148 0.000 0.931 127 K CA -0.612 55.632 56.287 -0.072 0.000 0.849 127 K CB 1.465 33.926 32.500 -0.066 0.000 1.347 127 K HN 0.157 nan 8.250 nan 0.000 0.425 128 H N 1.049 119.869 119.070 -0.416 0.000 3.026 128 H HA 0.530 5.078 4.556 -0.012 0.000 0.352 128 H C -1.873 173.109 175.328 -0.577 0.000 1.090 128 H CA -0.855 54.722 56.048 -0.785 0.000 1.268 128 H CB 1.855 30.634 29.762 -1.639 0.000 1.816 128 H HN 0.479 nan 8.280 nan 0.000 0.518 129 K N 4.053 124.171 120.400 -0.470 0.000 2.687 129 K HA 0.460 4.773 4.320 -0.012 0.000 0.249 129 K C 0.409 176.929 176.600 -0.133 0.000 0.994 129 K CA 0.262 56.369 56.287 -0.300 0.000 0.913 129 K CB 0.885 33.251 32.500 -0.222 0.000 1.202 129 K HN 1.190 nan 8.250 nan 0.000 0.460 130 G N 3.440 112.207 108.800 -0.056 0.000 2.536 130 G HA2 -0.321 3.632 3.960 -0.012 0.000 0.280 130 G HA3 -0.321 3.632 3.960 -0.012 0.000 0.280 130 G C 0.549 175.568 174.900 0.198 0.000 1.152 130 G CA 0.304 45.432 45.100 0.047 0.000 0.970 130 G HN 0.497 nan 8.290 nan 0.000 0.549 131 M N 0.592 120.322 119.600 0.217 0.000 2.561 131 M HA 0.314 4.786 4.480 -0.012 0.000 0.238 131 M C 0.942 177.492 176.300 0.417 0.000 1.131 131 M CA 0.585 56.088 55.300 0.338 0.000 1.046 131 M CB -0.406 32.339 32.600 0.241 0.000 1.532 131 M HN 0.317 nan 8.290 nan 0.000 0.497 132 I N 0.208 120.938 120.570 0.267 0.000 2.312 132 I HA 0.151 4.314 4.170 -0.012 0.000 0.291 132 I C -1.099 175.110 176.117 0.153 0.000 1.031 132 I CA -0.370 61.061 61.300 0.218 0.000 1.293 132 I CB -0.143 37.908 38.000 0.086 0.000 1.403 132 I HN 0.180 nan 8.210 nan 0.000 0.484 133 W N 5.206 126.555 121.300 0.082 0.000 2.739 133 W HA 0.498 5.151 4.660 -0.012 0.000 0.331 133 W C -0.095 176.474 176.519 0.082 0.000 1.049 133 W CA -0.485 56.913 57.345 0.089 0.000 1.234 133 W CB 1.211 30.710 29.460 0.065 0.000 1.404 133 W HN 0.366 nan 8.180 nan 0.000 0.477 134 Q N 2.729 122.668 119.800 0.231 0.000 2.348 134 Q HA 0.569 4.902 4.340 -0.012 0.000 0.265 134 Q C -0.391 175.722 176.000 0.189 0.000 0.998 134 Q CA -0.720 55.187 55.803 0.174 0.000 0.831 134 Q CB 2.067 30.861 28.738 0.095 0.000 1.251 134 Q HN 0.460 nan 8.270 nan 0.000 0.456 135 V N -0.757 119.268 119.914 0.184 0.000 3.074 135 V HA 1.059 5.172 4.120 -0.012 0.000 0.314 135 V C -0.275 175.897 176.094 0.131 0.000 1.117 135 V CA -0.693 61.707 62.300 0.166 0.000 1.014 135 V CB 2.000 33.925 31.823 0.169 0.000 1.057 135 V HN 0.719 nan 8.190 nan 0.000 0.438 136 G N -0.676 108.195 108.800 0.119 0.000 2.720 136 G HA2 0.912 4.865 3.960 -0.012 0.000 0.295 136 G HA3 0.912 4.865 3.960 -0.012 0.000 0.295 136 G C -0.480 174.486 174.900 0.109 0.000 1.437 136 G CA 0.031 45.193 45.100 0.103 0.000 0.886 136 G HN 1.786 nan 8.290 nan 0.000 0.509 137 G N -1.018 107.847 108.800 0.108 0.000 2.392 137 G HA2 0.827 4.779 3.960 -0.012 0.000 0.260 137 G HA3 0.827 4.779 3.960 -0.012 0.000 0.260 137 G C -0.499 174.476 174.900 0.124 0.000 1.226 137 G CA 0.987 46.163 45.100 0.128 0.000 0.913 137 G HN 1.811 nan 8.290 nan 0.000 0.483 138 T N -2.620 112.030 114.554 0.160 0.000 2.841 138 T HA 0.855 5.197 4.350 -0.012 0.000 0.296 138 T C -0.573 174.262 174.700 0.226 0.000 1.166 138 T CA 0.149 62.335 62.100 0.142 0.000 1.007 138 T CB 1.698 70.599 68.868 0.055 0.000 1.253 138 T HN 2.120 nan 8.240 nan 0.000 0.511 139 A N 1.062 124.010 122.820 0.213 0.000 2.331 139 A HA 0.754 5.067 4.320 -0.012 0.000 0.320 139 A C -0.473 177.191 177.584 0.133 0.000 1.138 139 A CA -0.760 51.429 52.037 0.253 0.000 0.790 139 A CB 1.045 20.231 19.000 0.310 0.000 1.206 139 A HN 0.799 nan 8.150 nan 0.000 0.470 140 Q N 0.569 120.427 119.800 0.096 0.000 2.394 140 Q HA 0.675 5.008 4.340 -0.012 0.000 0.273 140 Q C -1.462 174.542 176.000 0.007 0.000 1.089 140 Q CA -0.905 54.913 55.803 0.024 0.000 0.812 140 Q CB 2.962 31.663 28.738 -0.062 0.000 1.353 140 Q HN 0.477 nan 8.270 nan 0.000 0.438 141 V N 1.956 121.868 119.914 -0.003 0.000 2.482 141 V HA 0.140 4.253 4.120 -0.012 0.000 0.295 141 V C -0.447 175.634 176.094 -0.022 0.000 1.026 141 V CA -0.511 61.777 62.300 -0.019 0.000 0.856 141 V CB 1.597 33.417 31.823 -0.004 0.000 1.001 141 V HN 0.942 nan 8.190 nan 0.000 0.424 142 D N 4.271 124.649 120.400 -0.036 0.000 2.708 142 D HA -0.182 4.450 4.640 -0.012 0.000 0.236 142 D C 1.316 177.602 176.300 -0.025 0.000 1.146 142 D CA 2.139 56.120 54.000 -0.033 0.000 0.662 142 D CB -1.031 39.753 40.800 -0.027 0.000 1.059 142 D HN 1.573 nan 8.370 nan 0.000 0.428 143 G N -0.605 108.179 108.800 -0.026 0.000 2.212 143 G HA2 -0.364 3.589 3.960 -0.012 0.000 0.266 143 G HA3 -0.364 3.589 3.960 -0.012 0.000 0.266 143 G C 0.402 175.279 174.900 -0.038 0.000 0.978 143 G CA 0.754 45.835 45.100 -0.033 0.000 0.632 143 G HN 0.602 nan 8.290 nan 0.000 0.537 144 K N 0.347 120.733 120.400 -0.024 0.000 2.159 144 K HA 0.552 4.865 4.320 -0.012 0.000 0.266 144 K C 0.252 176.848 176.600 -0.008 0.000 0.975 144 K CA -0.807 55.472 56.287 -0.013 0.000 0.865 144 K CB 2.509 35.011 32.500 0.003 0.000 1.087 144 K HN 0.000 nan 8.250 nan 0.000 0.446 145 V N 4.307 124.218 119.914 -0.004 0.000 2.421 145 V HA -0.051 4.062 4.120 -0.012 0.000 0.271 145 V C 1.327 177.454 176.094 0.056 0.000 1.031 145 V CA 0.085 62.394 62.300 0.014 0.000 1.032 145 V CB 0.477 32.306 31.823 0.009 0.000 1.009 145 V HN 0.722 nan 8.190 nan 0.000 0.477 146 V N 2.273 122.238 119.914 0.085 0.000 3.354 146 V HA 0.686 4.799 4.120 -0.012 0.000 0.258 146 V C 0.711 176.921 176.094 0.194 0.000 1.159 146 V CA 0.881 63.259 62.300 0.129 0.000 1.125 146 V CB -0.164 31.738 31.823 0.132 0.000 0.774 146 V HN 0.932 nan 8.190 nan 0.000 0.464 147 A N 0.446 123.374 122.820 0.180 0.000 2.586 147 A HA 0.768 5.081 4.320 -0.012 0.000 0.291 147 A C -1.210 176.445 177.584 0.118 0.000 1.062 147 A CA -0.480 51.675 52.037 0.197 0.000 0.666 147 A CB 1.264 20.477 19.000 0.355 0.000 1.281 147 A HN 0.605 nan 8.150 nan 0.000 0.421 148 E N -0.086 120.143 120.200 0.048 0.000 2.390 148 E HA 0.814 5.157 4.350 -0.012 0.000 0.277 148 E C -0.613 175.983 176.600 -0.008 0.000 0.939 148 E CA -0.782 55.638 56.400 0.035 0.000 0.769 148 E CB 2.242 31.952 29.700 0.017 0.000 1.251 148 E HN 1.930 nan 8.360 nan 0.000 0.450 149 A N 1.523 124.360 122.820 0.028 0.000 2.586 149 A HA 0.593 4.906 4.320 -0.012 0.000 0.291 149 A C -1.673 175.942 177.584 0.053 0.000 1.062 149 A CA -0.833 51.215 52.037 0.017 0.000 0.666 149 A CB 1.848 20.864 19.000 0.028 0.000 1.281 149 A HN 0.616 nan 8.150 nan 0.000 0.421 150 E N -0.314 119.917 120.200 0.051 0.000 2.292 150 E HA 0.649 4.992 4.350 -0.012 0.000 0.272 150 E C -1.699 174.962 176.600 0.102 0.000 0.881 150 E CA -0.546 55.899 56.400 0.076 0.000 0.754 150 E CB 2.244 31.977 29.700 0.054 0.000 1.201 150 E HN 0.584 nan 8.360 nan 0.000 0.425 151 L N 0.719 122.032 121.223 0.149 0.000 2.415 151 L HA 0.618 4.951 4.340 -0.012 0.000 0.256 151 L C -0.796 176.196 176.870 0.204 0.000 1.010 151 L CA -1.039 53.929 54.840 0.214 0.000 0.826 151 L CB 1.656 43.947 42.059 0.386 0.000 1.405 151 L HN 0.234 nan 8.230 nan 0.000 0.410 152 K N 1.091 121.625 120.400 0.223 0.000 2.413 152 K HA 0.897 5.209 4.320 -0.012 0.000 0.257 152 K C -1.236 175.506 176.600 0.237 0.000 0.946 152 K CA -0.370 56.037 56.287 0.201 0.000 0.823 152 K CB 1.867 34.458 32.500 0.152 0.000 1.109 152 K HN 0.888 nan 8.250 nan 0.000 0.427 153 A N 4.221 127.175 122.820 0.223 0.000 2.322 153 A HA 0.718 5.031 4.320 -0.012 0.000 0.327 153 A C -1.126 176.586 177.584 0.213 0.000 1.134 153 A CA -0.968 51.179 52.037 0.184 0.000 0.831 153 A CB 1.381 20.426 19.000 0.075 0.000 1.288 153 A HN 0.833 nan 8.150 nan 0.000 0.472 154 M N 1.643 121.353 119.600 0.184 0.000 2.326 154 M HA 0.578 5.051 4.480 -0.012 0.000 0.306 154 M C -1.944 174.430 176.300 0.123 0.000 1.054 154 M CA -0.488 54.927 55.300 0.191 0.000 0.922 154 M CB 1.067 33.792 32.600 0.209 0.000 1.632 154 M HN 0.568 nan 8.290 nan 0.000 0.436 155 I N 4.816 125.474 120.570 0.147 0.000 2.287 155 I HA 0.455 4.617 4.170 -0.012 0.000 0.290 155 I C 0.117 176.285 176.117 0.085 0.000 1.069 155 I CA -0.370 60.988 61.300 0.097 0.000 1.237 155 I CB 0.792 38.916 38.000 0.207 0.000 1.418 155 I HN 0.808 nan 8.210 nan 0.000 0.481 156 A N 6.290 129.093 122.820 -0.028 0.000 2.309 156 A HA 0.639 4.952 4.320 -0.012 0.000 0.317 156 A C -0.118 177.427 177.584 -0.064 0.000 1.134 156 A CA -0.677 51.357 52.037 -0.005 0.000 0.866 156 A CB 0.935 19.968 19.000 0.055 0.000 1.329 156 A HN 0.535 nan 8.150 nan 0.000 0.477 157 E N -0.333 119.858 120.200 -0.015 0.000 2.366 157 E HA 0.197 4.540 4.350 -0.012 0.000 0.266 157 E C 0.496 177.060 176.600 -0.059 0.000 1.051 157 E CA -0.142 56.235 56.400 -0.039 0.000 0.884 157 E CB 1.371 31.070 29.700 -0.002 0.000 1.006 157 E HN 0.628 nan 8.360 nan 0.000 0.417 158 R N 1.032 121.479 120.500 -0.088 0.000 2.080 158 R HA -0.055 4.277 4.340 -0.012 0.000 0.222 158 R C -0.139 176.141 176.300 -0.034 0.000 1.107 158 R CA 0.620 56.669 56.100 -0.084 0.000 0.980 158 R CB 0.164 30.392 30.300 -0.120 0.000 0.879 158 R HN 0.580 nan 8.270 nan 0.000 0.439 159 E N 0.000 120.180 120.200 -0.034 0.000 2.725 159 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 159 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 159 E CB 0.000 29.702 29.700 0.003 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440