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 3ne9_1_C DATA FIRST_RESID 5 DATA SEQUENCE REAXTVGVDL VHIPGFAEQL SRPGSTFEQV FSPLERRHAQ TXXXXXXXXX DATA SEQUENCE XXXXXXXRTE HLAGRWAAKE AFIKAWSQAI YGKPPVIEPD LVNFAEIEVL DATA SEQUENCE PDRWGRVALQ LKGEVAAKLQ ESIGDVELAL SISHDGDYAT ALCLLRYQR 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.252 176.300 -0.079 0.000 0.893 5 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 5 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 6 E N 0.781 120.922 120.200 -0.098 0.000 2.145 6 E HA 0.661 5.011 4.350 0.000 0.000 0.270 6 E C -0.646 175.818 176.600 -0.227 0.000 0.906 6 E CA -0.444 55.869 56.400 -0.145 0.000 0.761 6 E CB 1.584 31.227 29.700 -0.095 0.000 1.116 6 E HN 0.640 nan 8.360 nan 0.000 0.408 10 V N -0.480 119.475 119.914 0.067 0.000 3.007 10 V HA 0.950 5.070 4.120 0.000 0.000 0.311 10 V C -0.323 175.799 176.094 0.048 0.000 1.120 10 V CA 0.264 62.598 62.300 0.057 0.000 0.980 10 V CB 1.967 33.813 31.823 0.038 0.000 1.033 10 V HN 1.742 nan 8.190 nan 0.000 0.429 11 G N 2.695 111.524 108.800 0.049 0.000 2.662 11 G HA2 0.645 4.605 3.960 0.000 0.000 0.302 11 G HA3 0.645 4.605 3.960 0.000 0.000 0.302 11 G C -1.859 173.059 174.900 0.030 0.000 1.389 11 G CA -0.396 44.725 45.100 0.035 0.000 0.998 11 G HN 1.061 nan 8.290 nan 0.000 0.502 12 V N 1.214 121.138 119.914 0.017 0.000 2.823 12 V HA 0.803 4.923 4.120 0.000 0.000 0.312 12 V C -1.529 174.565 176.094 -0.001 0.000 1.072 12 V CA -0.747 61.560 62.300 0.011 0.000 0.937 12 V CB 2.394 34.223 31.823 0.010 0.000 1.013 12 V HN 0.798 nan 8.190 nan 0.000 0.430 13 D N 3.287 123.683 120.400 -0.006 0.000 2.671 13 D HA 0.621 5.261 4.640 0.000 0.000 0.232 13 D C -1.708 174.600 176.300 0.013 0.000 1.114 13 D CA -0.298 53.693 54.000 -0.016 0.000 0.858 13 D CB 2.126 42.884 40.800 -0.071 0.000 1.544 13 D HN 0.492 nan 8.370 nan 0.000 0.471 14 L N 3.145 124.394 121.223 0.042 0.000 2.362 14 L HA 0.664 5.004 4.340 0.000 0.000 0.275 14 L C -1.443 175.521 176.870 0.157 0.000 0.998 14 L CA -0.752 54.148 54.840 0.100 0.000 0.820 14 L CB 1.915 44.027 42.059 0.089 0.000 1.270 14 L HN 0.304 nan 8.230 nan 0.000 0.415 15 V N 4.185 124.220 119.914 0.201 0.000 2.447 15 V HA 0.271 4.391 4.120 0.000 0.000 0.292 15 V C -0.242 175.995 176.094 0.238 0.000 1.021 15 V CA -0.706 61.719 62.300 0.208 0.000 0.850 15 V CB 1.334 33.212 31.823 0.092 0.000 1.005 15 V HN 0.745 nan 8.190 nan 0.000 0.426 16 H N 5.083 124.209 119.070 0.093 0.000 3.026 16 H HA 0.227 4.783 4.556 0.000 0.000 0.289 16 H C 0.882 176.153 175.328 -0.096 0.000 1.022 16 H CA -0.416 55.505 56.048 -0.212 0.000 1.477 16 H CB 0.826 30.519 29.762 -0.115 0.000 1.510 16 H HN 0.652 nan 8.280 nan 0.000 0.535 17 I N 6.589 127.125 120.570 -0.056 0.000 2.252 17 I HA -0.141 4.029 4.170 0.000 0.000 0.245 17 I C -0.776 175.297 176.117 -0.073 0.000 1.102 17 I CA 0.318 61.610 61.300 -0.014 0.000 1.385 17 I CB -1.688 36.299 38.000 -0.023 0.000 1.064 17 I HN 0.570 nan 8.210 nan 0.000 0.414 18 P HA -0.188 nan 4.420 nan 0.000 0.213 18 P C 1.736 178.876 177.300 -0.267 0.000 1.176 18 P CA 2.135 65.046 63.100 -0.316 0.000 0.919 18 P CB -0.364 31.058 31.700 -0.464 0.000 0.791 19 G N -1.244 107.327 108.800 -0.382 0.000 2.469 19 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 19 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 19 G C 1.466 176.359 174.900 -0.013 0.000 1.136 19 G CA 0.707 45.721 45.100 -0.143 0.000 0.759 19 G HN 0.286 nan 8.290 nan 0.000 0.562 20 F N 2.069 121.941 119.950 -0.131 0.000 2.186 20 F HA 0.177 4.704 4.527 0.000 0.000 0.299 20 F C 2.703 178.405 175.800 -0.164 0.000 1.090 20 F CA 1.382 59.312 58.000 -0.116 0.000 1.307 20 F CB -0.009 38.932 39.000 -0.099 0.000 1.019 20 F HN 0.207 nan 8.300 nan 0.000 0.489 21 A N 0.529 123.226 122.820 -0.205 0.000 1.969 21 A HA -0.161 4.159 4.320 0.000 0.000 0.218 21 A C 1.935 179.357 177.584 -0.270 0.000 1.169 21 A CA 1.584 53.446 52.037 -0.292 0.000 0.635 21 A CB -0.793 18.136 19.000 -0.118 0.000 0.810 21 A HN 0.625 nan 8.150 nan 0.000 0.445 22 E N 0.219 120.305 120.200 -0.191 0.000 2.112 22 E HA -0.178 4.172 4.350 0.000 0.000 0.190 22 E C 1.821 178.339 176.600 -0.138 0.000 0.979 22 E CA 1.531 57.847 56.400 -0.140 0.000 0.814 22 E CB -0.695 28.948 29.700 -0.094 0.000 0.762 22 E HN 0.648 nan 8.360 nan 0.000 0.460 23 Q N -0.319 119.394 119.800 -0.143 0.000 2.135 23 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 23 Q C 1.992 177.905 176.000 -0.145 0.000 0.981 23 Q CA 1.444 57.200 55.803 -0.077 0.000 0.856 23 Q CB -0.173 28.615 28.738 0.084 0.000 0.902 23 Q HN 0.275 nan 8.270 nan 0.000 0.425 24 L N -0.044 120.939 121.223 -0.399 0.000 2.156 24 L HA -0.095 4.245 4.340 0.000 0.000 0.208 24 L C 2.148 178.887 176.870 -0.218 0.000 1.095 24 L CA 1.926 56.517 54.840 -0.415 0.000 0.770 24 L CB -0.247 41.382 42.059 -0.717 0.000 0.914 24 L HN 0.208 nan 8.230 nan 0.000 0.439 25 S N -1.136 114.451 115.700 -0.188 0.000 2.497 25 S HA 0.070 4.540 4.470 0.000 0.000 0.218 25 S C 0.958 175.507 174.600 -0.086 0.000 1.023 25 S CA -0.635 57.489 58.200 -0.126 0.000 0.913 25 S CB -0.296 62.831 63.200 -0.123 0.000 0.800 25 S HN 0.474 nan 8.310 nan 0.000 0.505 26 R N 1.960 122.411 120.500 -0.081 0.000 2.698 26 R HA 0.347 4.687 4.340 0.000 0.000 0.266 26 R C -2.777 173.495 176.300 -0.045 0.000 1.026 26 R CA -1.192 54.874 56.100 -0.056 0.000 1.102 26 R CB -1.306 28.966 30.300 -0.048 0.000 0.978 26 R HN 0.066 nan 8.270 nan 0.000 0.436 27 P HA 0.003 nan 4.420 nan 0.000 0.265 27 P C 0.517 177.802 177.300 -0.026 0.000 1.187 27 P CA 1.141 64.224 63.100 -0.028 0.000 0.766 27 P CB 0.548 32.234 31.700 -0.023 0.000 0.820 28 G N 1.248 110.034 108.800 -0.022 0.000 2.155 28 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 28 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 28 G C 0.403 175.290 174.900 -0.021 0.000 0.983 28 G CA 0.357 45.445 45.100 -0.019 0.000 0.676 28 G HN 0.842 nan 8.290 nan 0.000 0.528 29 S N -1.274 114.412 115.700 -0.024 0.000 2.592 29 S HA 0.671 5.141 4.470 0.000 0.000 0.271 29 S C 1.323 175.916 174.600 -0.011 0.000 1.326 29 S CA 1.066 59.252 58.200 -0.023 0.000 1.024 29 S CB 1.487 64.669 63.200 -0.030 0.000 0.921 29 S HN 0.397 nan 8.310 nan 0.000 0.527 30 T N 3.771 118.319 114.554 -0.009 0.000 2.964 30 T HA 0.142 4.492 4.350 0.000 0.000 0.250 30 T C 1.082 175.795 174.700 0.023 0.000 0.982 30 T CA -0.192 61.905 62.100 -0.005 0.000 0.959 30 T CB -0.354 68.493 68.868 -0.036 0.000 1.141 30 T HN 0.586 nan 8.240 nan 0.000 0.494 31 F N 3.340 123.197 119.950 -0.155 0.000 2.204 31 F HA -0.185 4.342 4.527 0.000 0.000 0.301 31 F C 1.899 177.589 175.800 -0.184 0.000 1.058 31 F CA 1.117 58.962 58.000 -0.259 0.000 1.313 31 F CB -0.427 38.361 39.000 -0.353 0.000 1.051 31 F HN 0.334 nan 8.300 nan 0.000 0.505 32 E N -0.690 119.584 120.200 0.123 0.000 2.097 32 E HA -0.289 4.061 4.350 0.000 0.000 0.196 32 E C 2.002 178.712 176.600 0.182 0.000 1.000 32 E CA 1.590 58.082 56.400 0.153 0.000 0.804 32 E CB -0.367 29.382 29.700 0.081 0.000 0.740 32 E HN 0.584 nan 8.360 nan 0.000 0.454 33 Q N 0.349 120.210 119.800 0.102 0.000 2.364 33 Q HA -0.079 4.261 4.340 0.000 0.000 0.207 33 Q C 2.212 178.256 176.000 0.073 0.000 0.970 33 Q CA 0.434 56.291 55.803 0.091 0.000 0.888 33 Q CB 0.052 28.829 28.738 0.066 0.000 0.951 33 Q HN 0.095 nan 8.270 nan 0.000 0.469 34 V N 0.511 120.410 119.914 -0.025 0.000 2.527 34 V HA -0.221 3.899 4.120 0.000 0.000 0.255 34 V C 0.423 176.358 176.094 -0.265 0.000 1.081 34 V CA 1.462 63.658 62.300 -0.173 0.000 1.092 34 V CB -0.291 31.275 31.823 -0.428 0.000 0.673 34 V HN 0.176 nan 8.190 nan 0.000 0.470 35 F N -0.029 120.033 119.950 0.186 0.000 2.443 35 F HA 0.471 4.998 4.527 0.000 0.000 0.335 35 F C 0.769 176.645 175.800 0.126 0.000 1.104 35 F CA -0.909 57.188 58.000 0.161 0.000 1.013 35 F CB 0.992 40.069 39.000 0.128 0.000 1.136 35 F HN -0.084 nan 8.300 nan 0.000 0.470 36 S N 2.703 118.587 115.700 0.308 0.000 2.579 36 S HA 0.175 4.645 4.470 0.000 0.000 0.275 36 S C -1.852 172.847 174.600 0.166 0.000 1.345 36 S CA -0.934 57.382 58.200 0.192 0.000 1.031 36 S CB 0.951 64.241 63.200 0.150 0.000 0.892 36 S HN 0.411 nan 8.310 nan 0.000 0.529 37 P HA -0.182 nan 4.420 nan 0.000 0.219 37 P C 1.382 178.722 177.300 0.067 0.000 1.158 37 P CA 1.233 64.378 63.100 0.075 0.000 0.895 37 P CB -0.173 31.557 31.700 0.050 0.000 0.792 38 L N -0.644 120.623 121.223 0.073 0.000 2.017 38 L HA -0.172 4.168 4.340 0.000 0.000 0.208 38 L C 2.376 179.314 176.870 0.113 0.000 1.073 38 L CA 1.842 56.724 54.840 0.072 0.000 0.745 38 L CB -1.417 40.685 42.059 0.071 0.000 0.894 38 L HN -0.013 nan 8.230 nan 0.000 0.432 39 E N -0.869 119.421 120.200 0.150 0.000 2.204 39 E HA -0.129 4.221 4.350 0.000 0.000 0.194 39 E C 2.244 178.895 176.600 0.085 0.000 0.989 39 E CA 0.498 56.998 56.400 0.166 0.000 0.824 39 E CB 0.010 29.870 29.700 0.267 0.000 0.756 39 E HN 0.295 nan 8.360 nan 0.000 0.477 40 R N 0.279 120.825 120.500 0.077 0.000 2.276 40 R HA 0.047 4.387 4.340 0.000 0.000 0.196 40 R C 2.217 178.521 176.300 0.006 0.000 0.961 40 R CA 0.264 56.369 56.100 0.009 0.000 1.024 40 R CB 0.192 30.521 30.300 0.049 0.000 0.940 40 R HN 0.062 nan 8.270 nan 0.000 0.480 41 R N -0.605 119.909 120.500 0.023 0.000 2.062 41 R HA -0.073 4.267 4.340 0.000 0.000 0.226 41 R C 1.008 177.309 176.300 0.002 0.000 1.125 41 R CA 1.221 57.313 56.100 -0.014 0.000 0.966 41 R CB -0.191 30.079 30.300 -0.050 0.000 0.861 41 R HN 0.110 nan 8.270 nan 0.000 0.433 42 H N -0.225 118.829 119.070 -0.026 0.000 2.645 42 H HA 0.357 4.913 4.556 0.000 0.000 0.300 42 H C 0.177 175.403 175.328 -0.171 0.000 1.065 42 H CA 0.360 56.372 56.048 -0.059 0.000 1.173 42 H CB 0.852 30.605 29.762 -0.014 0.000 1.383 42 H HN 0.482 nan 8.280 nan 0.000 0.566 43 A N -0.764 122.013 122.820 -0.071 0.000 2.287 43 A HA 0.059 4.379 4.320 0.000 0.000 0.214 43 A C 1.921 179.418 177.584 -0.144 0.000 1.228 43 A CA -0.242 51.638 52.037 -0.262 0.000 0.939 43 A CB 0.477 19.380 19.000 -0.163 0.000 0.992 43 A HN 0.163 nan 8.150 nan 0.000 0.502 44 Q N 1.193 120.950 119.800 -0.071 0.000 2.096 44 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 44 Q C 1.435 177.418 176.000 -0.029 0.000 0.982 44 Q CA 1.845 57.620 55.803 -0.046 0.000 0.850 44 Q CB -1.378 27.338 28.738 -0.037 0.000 0.901 44 Q HN 0.724 nan 8.270 nan 0.000 0.422 63 T N 1.136 115.685 114.554 -0.008 0.000 2.732 63 T HA -0.007 4.343 4.350 0.000 0.000 0.261 63 T C 1.171 175.899 174.700 0.046 0.000 1.040 63 T CA 1.717 63.845 62.100 0.048 0.000 1.145 63 T CB -0.234 68.646 68.868 0.021 0.000 0.866 63 T HN 0.372 nan 8.240 nan 0.000 0.427 64 E N 0.268 120.417 120.200 -0.085 0.000 2.086 64 E HA -0.294 4.056 4.350 0.000 0.000 0.205 64 E C 2.059 178.488 176.600 -0.285 0.000 1.027 64 E CA 1.896 58.115 56.400 -0.301 0.000 0.830 64 E CB -0.289 29.067 29.700 -0.574 0.000 0.751 64 E HN 0.572 nan 8.360 nan 0.000 0.456 65 H N -0.028 118.889 119.070 -0.255 0.000 2.319 65 H HA -0.146 4.410 4.556 0.000 0.000 0.297 65 H C 1.827 177.074 175.328 -0.136 0.000 1.097 65 H CA 1.517 57.474 56.048 -0.153 0.000 1.285 65 H CB -0.003 29.693 29.762 -0.109 0.000 1.368 65 H HN 0.040 nan 8.280 nan 0.000 0.495 66 L N 0.058 121.227 121.223 -0.091 0.000 2.156 66 L HA 0.102 4.442 4.340 0.000 0.000 0.208 66 L C 2.538 179.300 176.870 -0.180 0.000 1.095 66 L CA 1.573 56.287 54.840 -0.209 0.000 0.770 66 L CB -1.472 40.497 42.059 -0.150 0.000 0.914 66 L HN 0.482 nan 8.230 nan 0.000 0.439 67 A N -0.885 121.674 122.820 -0.434 0.000 2.067 67 A HA 0.074 4.394 4.320 0.000 0.000 0.217 67 A C 2.338 179.710 177.584 -0.355 0.000 1.156 67 A CA 1.146 52.596 52.037 -0.978 0.000 0.683 67 A CB -0.788 17.558 19.000 -1.089 0.000 0.808 67 A HN 0.404 nan 8.150 nan 0.000 0.455 68 G N -0.510 108.162 108.800 -0.212 0.000 2.403 68 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 68 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 68 G C 1.648 176.514 174.900 -0.056 0.000 1.154 68 G CA 0.675 45.713 45.100 -0.103 0.000 0.784 68 G HN 0.406 nan 8.290 nan 0.000 0.538 69 R N -0.286 120.181 120.500 -0.055 0.000 2.081 69 R HA -0.035 4.305 4.340 0.000 0.000 0.235 69 R C 2.085 178.564 176.300 0.299 0.000 1.131 69 R CA 0.950 57.117 56.100 0.112 0.000 0.960 69 R CB -0.850 29.547 30.300 0.160 0.000 0.856 69 R HN 0.676 nan 8.270 nan 0.000 0.436 70 W N 0.523 121.882 121.300 0.099 0.000 2.381 70 W HA -0.168 4.492 4.660 -0.000 0.000 0.301 70 W C 1.657 178.175 176.519 -0.002 0.000 1.205 70 W CA 1.192 58.563 57.345 0.043 0.000 1.285 70 W CB -0.092 29.327 29.460 -0.068 0.000 1.133 70 W HN 0.192 nan 8.180 nan 0.000 0.521 71 A N 1.184 123.953 122.820 -0.085 0.000 1.902 71 A HA -0.131 4.189 4.320 0.000 0.000 0.217 71 A C 2.110 179.619 177.584 -0.125 0.000 1.181 71 A CA 2.537 54.468 52.037 -0.176 0.000 0.623 71 A CB -1.352 17.609 19.000 -0.064 0.000 0.818 71 A HN 0.360 nan 8.150 nan 0.000 0.443 72 A N -0.164 122.635 122.820 -0.036 0.000 1.908 72 A HA -0.196 4.124 4.320 0.000 0.000 0.218 72 A C 2.122 179.739 177.584 0.056 0.000 1.181 72 A CA 1.943 53.991 52.037 0.018 0.000 0.627 72 A CB -0.429 18.595 19.000 0.040 0.000 0.818 72 A HN 0.570 nan 8.150 nan 0.000 0.445 73 K N -0.471 119.953 120.400 0.041 0.000 2.057 73 K HA -0.101 4.219 4.320 0.000 0.000 0.206 73 K C 1.980 178.635 176.600 0.091 0.000 1.050 73 K CA 1.382 57.756 56.287 0.146 0.000 0.935 73 K CB -0.171 32.449 32.500 0.201 0.000 0.715 73 K HN 0.567 nan 8.250 nan 0.000 0.439 74 E N 0.505 120.535 120.200 -0.284 0.000 2.153 74 E HA -0.180 4.170 4.350 0.000 0.000 0.194 74 E C 1.994 178.553 176.600 -0.069 0.000 0.988 74 E CA 0.983 57.206 56.400 -0.295 0.000 0.811 74 E CB -0.046 29.291 29.700 -0.606 0.000 0.746 74 E HN 0.328 nan 8.360 nan 0.000 0.466 75 A N 0.866 123.677 122.820 -0.015 0.000 1.929 75 A HA -0.148 4.172 4.320 0.000 0.000 0.216 75 A C 1.921 179.577 177.584 0.120 0.000 1.176 75 A CA 0.805 52.868 52.037 0.043 0.000 0.628 75 A CB -0.633 18.396 19.000 0.049 0.000 0.816 75 A HN 0.357 nan 8.150 nan 0.000 0.444 76 F N 0.777 120.754 119.950 0.045 0.000 2.084 76 F HA -0.163 4.364 4.527 -0.000 0.000 0.296 76 F C 1.952 177.851 175.800 0.166 0.000 1.111 76 F CA 1.593 59.650 58.000 0.094 0.000 1.224 76 F CB -0.075 38.979 39.000 0.090 0.000 0.991 76 F HN 0.116 nan 8.300 nan 0.000 0.471 77 I N 1.171 121.700 120.570 -0.068 0.000 2.185 77 I HA -0.340 3.830 4.170 0.000 0.000 0.246 77 I C 2.216 178.233 176.117 -0.165 0.000 1.088 77 I CA 1.759 62.971 61.300 -0.146 0.000 1.347 77 I CB -1.300 36.728 38.000 0.046 0.000 1.041 77 I HN 0.298 nan 8.210 nan 0.000 0.415 78 K N 0.702 121.051 120.400 -0.085 0.000 2.026 78 K HA -0.112 4.208 4.320 0.000 0.000 0.208 78 K C 2.241 178.817 176.600 -0.039 0.000 1.048 78 K CA 1.571 57.826 56.287 -0.054 0.000 0.929 78 K CB -0.277 32.211 32.500 -0.019 0.000 0.713 78 K HN 0.302 nan 8.250 nan 0.000 0.439 79 A N 0.810 123.612 122.820 -0.029 0.000 1.940 79 A HA -0.196 4.124 4.320 0.000 0.000 0.219 79 A C 1.889 179.486 177.584 0.022 0.000 1.176 79 A CA 1.388 53.435 52.037 0.017 0.000 0.631 79 A CB -0.720 18.319 19.000 0.065 0.000 0.814 79 A HN 0.602 nan 8.150 nan 0.000 0.446 80 W N 1.216 122.305 121.300 -0.351 0.000 2.453 80 W HA -0.006 4.654 4.660 -0.000 0.000 0.289 80 W C 2.170 178.548 176.519 -0.234 0.000 1.215 80 W CA 1.105 58.226 57.345 -0.373 0.000 1.297 80 W CB -0.778 28.284 29.460 -0.662 0.000 1.113 80 W HN 0.292 nan 8.180 nan 0.000 0.551 81 S N 0.506 116.092 115.700 -0.190 0.000 2.383 81 S HA -0.193 4.277 4.470 0.000 0.000 0.227 81 S C 1.708 176.276 174.600 -0.052 0.000 1.026 81 S CA 1.259 59.322 58.200 -0.229 0.000 0.981 81 S CB -0.352 62.731 63.200 -0.195 0.000 0.818 81 S HN 0.279 nan 8.310 nan 0.000 0.472 82 Q N 0.887 120.697 119.800 0.017 0.000 2.224 82 Q HA 0.118 4.458 4.340 0.000 0.000 0.203 82 Q C 2.280 178.360 176.000 0.132 0.000 0.970 82 Q CA 1.090 56.953 55.803 0.100 0.000 0.865 82 Q CB -0.489 28.296 28.738 0.078 0.000 0.922 82 Q HN 0.593 nan 8.270 nan 0.000 0.445 83 A N 0.138 123.018 122.820 0.101 0.000 2.168 83 A HA -0.043 4.277 4.320 0.000 0.000 0.215 83 A C 1.488 179.118 177.584 0.077 0.000 1.152 83 A CA 0.602 52.697 52.037 0.096 0.000 0.716 83 A CB 0.080 19.011 19.000 -0.114 0.000 0.794 83 A HN 0.185 nan 8.150 nan 0.000 0.465 84 I N -1.076 119.523 120.570 0.049 0.000 3.877 84 I HA 0.121 4.291 4.170 0.000 0.000 0.332 84 I C 0.035 176.172 176.117 0.033 0.000 1.525 84 I CA -0.695 60.608 61.300 0.004 0.000 1.146 84 I CB -1.349 36.577 38.000 -0.124 0.000 1.137 84 I HN 0.405 nan 8.210 nan 0.000 0.424 85 Y N 2.281 122.570 120.300 -0.019 0.000 2.721 85 Y HA 0.315 4.865 4.550 0.000 0.000 0.329 85 Y C 1.569 177.461 175.900 -0.014 0.000 1.211 85 Y CA 1.336 59.426 58.100 -0.018 0.000 1.512 85 Y CB 0.436 38.898 38.460 0.005 0.000 1.249 85 Y HN 0.503 nan 8.280 nan 0.000 0.549 86 G N 3.784 112.355 108.800 -0.382 0.000 2.179 86 G HA2 -0.289 3.672 3.960 0.000 0.000 0.260 86 G HA3 -0.289 3.672 3.960 0.000 0.000 0.260 86 G C 0.067 174.890 174.900 -0.129 0.000 0.977 86 G CA 0.311 45.253 45.100 -0.262 0.000 0.641 86 G HN 0.593 nan 8.290 nan 0.000 0.533 87 K N 0.552 120.888 120.400 -0.106 0.000 2.221 87 K HA 0.609 4.929 4.320 0.000 0.000 0.243 87 K C -2.402 174.128 176.600 -0.115 0.000 0.968 87 K CA -2.011 54.227 56.287 -0.081 0.000 0.846 87 K CB 1.621 34.093 32.500 -0.047 0.000 1.141 87 K HN 0.008 nan 8.250 nan 0.000 0.434 88 P HA 0.209 nan 4.420 nan 0.000 0.274 88 P C -2.595 174.612 177.300 -0.156 0.000 1.246 88 P CA -1.286 61.742 63.100 -0.120 0.000 0.795 88 P CB -0.298 31.346 31.700 -0.093 0.000 1.006 89 P HA -0.014 nan 4.420 nan 0.000 0.266 89 P C 0.689 177.847 177.300 -0.237 0.000 1.195 89 P CA 0.111 63.062 63.100 -0.249 0.000 0.768 89 P CB 0.333 31.902 31.700 -0.218 0.000 0.838 90 V N 2.861 122.575 119.914 -0.335 0.000 2.446 90 V HA -0.032 4.088 4.120 0.000 0.000 0.244 90 V C 1.136 177.126 176.094 -0.173 0.000 1.039 90 V CA 1.330 63.495 62.300 -0.224 0.000 1.045 90 V CB -0.326 31.363 31.823 -0.223 0.000 0.681 90 V HN 0.432 nan 8.190 nan 0.000 0.459 91 I N 0.134 120.549 120.570 -0.258 0.000 2.607 91 I HA 0.468 4.638 4.170 0.000 0.000 0.305 91 I C -0.102 175.913 176.117 -0.169 0.000 0.995 91 I CA -0.948 60.258 61.300 -0.158 0.000 1.148 91 I CB 1.314 39.240 38.000 -0.122 0.000 1.323 91 I HN 0.153 nan 8.210 nan 0.000 0.461 92 E N 5.091 125.225 120.200 -0.110 0.000 2.249 92 E HA 0.282 4.632 4.350 0.000 0.000 0.280 92 E C -1.793 174.761 176.600 -0.077 0.000 1.016 92 E CA -2.050 54.295 56.400 -0.091 0.000 0.830 92 E CB 1.007 30.670 29.700 -0.061 0.000 1.081 92 E HN 0.237 nan 8.360 nan 0.000 0.395 93 P HA -0.190 nan 4.420 nan 0.000 0.216 93 P C 0.438 177.758 177.300 0.034 0.000 1.154 93 P CA 1.366 64.458 63.100 -0.014 0.000 0.865 93 P CB 0.334 32.045 31.700 0.020 0.000 0.789 94 D N -1.540 118.875 120.400 0.025 0.000 2.310 94 D HA -0.070 4.570 4.640 0.000 0.000 0.212 94 D C 1.512 177.823 176.300 0.019 0.000 0.965 94 D CA 0.780 54.803 54.000 0.037 0.000 0.879 94 D CB -0.256 40.554 40.800 0.016 0.000 0.921 94 D HN 0.135 nan 8.370 nan 0.000 0.510 95 L N 0.713 121.929 121.223 -0.013 0.000 2.509 95 L HA 0.042 4.382 4.340 0.000 0.000 0.222 95 L C 0.819 177.659 176.870 -0.051 0.000 1.123 95 L CA 0.314 55.139 54.840 -0.024 0.000 0.856 95 L CB -0.207 41.833 42.059 -0.032 0.000 0.985 95 L HN -0.138 nan 8.230 nan 0.000 0.456 96 V N 0.225 120.073 119.914 -0.110 0.000 2.508 96 V HA 0.260 4.380 4.120 0.000 0.000 0.281 96 V C 0.393 176.347 176.094 -0.234 0.000 1.041 96 V CA -0.663 61.486 62.300 -0.251 0.000 1.016 96 V CB 0.770 32.307 31.823 -0.477 0.000 0.984 96 V HN 0.334 nan 8.190 nan 0.000 0.478 97 N N 5.315 123.939 118.700 -0.127 0.000 2.448 97 N HA 0.233 4.973 4.740 0.000 0.000 0.250 97 N C 0.296 175.796 175.510 -0.016 0.000 1.136 97 N CA -0.106 52.934 53.050 -0.016 0.000 0.953 97 N CB 0.020 38.521 38.487 0.023 0.000 1.251 97 N HN 0.760 nan 8.380 nan 0.000 0.502 98 F N 1.763 121.787 119.950 0.123 0.000 2.451 98 F HA 0.020 4.547 4.527 0.000 0.000 0.299 98 F C 2.216 178.082 175.800 0.110 0.000 1.101 98 F CA 0.581 58.674 58.000 0.155 0.000 1.436 98 F CB -0.133 39.010 39.000 0.238 0.000 1.074 98 F HN 0.608 nan 8.300 nan 0.000 0.553 99 A N -0.090 122.875 122.820 0.242 0.000 2.178 99 A HA -0.155 4.165 4.320 0.000 0.000 0.218 99 A C 1.904 179.564 177.584 0.127 0.000 1.157 99 A CA 1.189 53.329 52.037 0.171 0.000 0.689 99 A CB -0.649 18.432 19.000 0.136 0.000 0.787 99 A HN 0.448 nan 8.150 nan 0.000 0.465 100 E N -0.867 119.393 120.200 0.100 0.000 2.502 100 E HA 0.117 4.467 4.350 0.000 0.000 0.194 100 E C -0.518 176.098 176.600 0.025 0.000 1.062 100 E CA 0.133 56.565 56.400 0.054 0.000 0.867 100 E CB 0.056 29.779 29.700 0.038 0.000 0.888 100 E HN 0.631 nan 8.360 nan 0.000 0.510 101 I N 2.799 123.408 120.570 0.066 0.000 2.460 101 I HA 0.094 4.264 4.170 0.000 0.000 0.277 101 I C -0.145 175.994 176.117 0.037 0.000 1.057 101 I CA -0.434 60.860 61.300 -0.009 0.000 1.179 101 I CB 0.667 38.731 38.000 0.106 0.000 1.329 101 I HN -0.020 nan 8.210 nan 0.000 0.478 102 E N 5.349 125.546 120.200 -0.005 0.000 2.202 102 E HA 0.514 4.864 4.350 0.000 0.000 0.272 102 E C -0.702 175.919 176.600 0.035 0.000 0.951 102 E CA -0.943 55.492 56.400 0.059 0.000 0.813 102 E CB 3.065 32.810 29.700 0.075 0.000 1.151 102 E HN 0.221 nan 8.360 nan 0.000 0.398 103 V N 3.184 123.147 119.914 0.082 0.000 2.294 103 V HA 0.307 4.427 4.120 0.000 0.000 0.272 103 V C -0.837 175.297 176.094 0.067 0.000 1.027 103 V CA -0.846 61.488 62.300 0.057 0.000 0.823 103 V CB 0.527 32.382 31.823 0.053 0.000 1.030 103 V HN 0.627 nan 8.190 nan 0.000 0.457 104 L N 10.279 131.531 121.223 0.048 0.000 2.261 104 L HA 0.728 5.068 4.340 0.000 0.000 0.289 104 L C -2.249 174.656 176.870 0.057 0.000 1.059 104 L CA -1.519 53.356 54.840 0.058 0.000 0.816 104 L CB 1.024 43.108 42.059 0.042 0.000 1.191 104 L HN 0.513 nan 8.230 nan 0.000 0.431 105 P HA 0.261 nan 4.420 nan 0.000 0.279 105 P C -1.258 176.065 177.300 0.038 0.000 1.252 105 P CA -0.362 62.768 63.100 0.049 0.000 0.811 105 P CB 1.021 32.736 31.700 0.026 0.000 1.035 106 D N 0.788 121.216 120.400 0.048 0.000 2.506 106 D HA 0.159 4.799 4.640 0.000 0.000 0.272 106 D C 1.213 177.430 176.300 -0.138 0.000 1.214 106 D CA -0.605 53.411 54.000 0.026 0.000 1.067 106 D CB 0.583 41.502 40.800 0.197 0.000 1.117 106 D HN 0.205 nan 8.370 nan 0.000 0.578 107 R N -0.854 119.359 120.500 -0.479 0.000 2.127 107 R HA -0.063 4.277 4.340 0.000 0.000 0.238 107 R C 0.860 176.770 176.300 -0.651 0.000 1.134 107 R CA 1.232 56.850 56.100 -0.802 0.000 0.975 107 R CB -0.067 29.269 30.300 -1.606 0.000 0.865 107 R HN 0.600 nan 8.270 nan 0.000 0.447 108 W N -0.061 121.229 121.300 -0.017 0.000 3.194 108 W HA 0.289 4.949 4.660 0.000 0.000 0.408 108 W C 0.801 177.308 176.519 -0.019 0.000 1.072 108 W CA 0.316 57.650 57.345 -0.018 0.000 1.953 108 W CB 0.368 29.824 29.460 -0.007 0.000 1.091 108 W HN 0.350 nan 8.180 nan 0.000 0.699 109 G N 1.892 110.746 108.800 0.090 0.000 2.179 109 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 109 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 109 G C 0.638 175.597 174.900 0.098 0.000 0.977 109 G CA -0.003 45.137 45.100 0.067 0.000 0.641 109 G HN 0.202 nan 8.290 nan 0.000 0.533 110 R N 0.360 120.944 120.500 0.139 0.000 2.641 110 R HA 0.580 4.920 4.340 0.000 0.000 0.269 110 R C 0.316 176.667 176.300 0.084 0.000 1.074 110 R CA 0.290 56.454 56.100 0.107 0.000 1.133 110 R CB 0.729 31.092 30.300 0.106 0.000 1.029 110 R HN 0.948 nan 8.270 nan 0.000 0.488 111 V N -3.025 116.926 119.914 0.062 0.000 2.769 111 V HA 0.962 5.082 4.120 0.000 0.000 0.312 111 V C -0.366 175.750 176.094 0.037 0.000 1.061 111 V CA -0.984 61.344 62.300 0.047 0.000 0.931 111 V CB 1.661 33.505 31.823 0.035 0.000 1.010 111 V HN 1.106 nan 8.190 nan 0.000 0.433 112 A N 3.714 126.551 122.820 0.028 0.000 2.566 112 A HA 0.801 5.121 4.320 0.000 0.000 0.297 112 A C -1.258 176.320 177.584 -0.011 0.000 1.059 112 A CA -0.701 51.343 52.037 0.012 0.000 0.691 112 A CB 1.557 20.568 19.000 0.018 0.000 1.282 112 A HN 1.019 nan 8.150 nan 0.000 0.401 113 L N 1.774 122.969 121.223 -0.045 0.000 2.276 113 L HA 0.478 4.818 4.340 0.000 0.000 0.286 113 L C 0.419 177.217 176.870 -0.120 0.000 1.061 113 L CA -0.018 54.757 54.840 -0.109 0.000 0.807 113 L CB 1.316 43.250 42.059 -0.207 0.000 1.177 113 L HN 0.777 nan 8.230 nan 0.000 0.429 114 Q N 3.972 123.707 119.800 -0.108 0.000 2.339 114 Q HA 0.400 4.740 4.340 0.000 0.000 0.268 114 Q C -1.240 174.687 176.000 -0.122 0.000 1.027 114 Q CA -0.830 54.917 55.803 -0.093 0.000 0.759 114 Q CB 1.563 30.277 28.738 -0.039 0.000 1.244 114 Q HN 0.426 nan 8.270 nan 0.000 0.464 115 L N 3.254 124.381 121.223 -0.160 0.000 2.399 115 L HA 0.560 4.900 4.340 0.000 0.000 0.265 115 L C 0.195 177.015 176.870 -0.083 0.000 1.089 115 L CA 0.090 54.835 54.840 -0.158 0.000 0.802 115 L CB 0.878 42.809 42.059 -0.213 0.000 1.180 115 L HN 0.680 nan 8.230 nan 0.000 0.454 116 K N -1.062 119.306 120.400 -0.053 0.000 2.533 116 K HA 0.744 5.064 4.320 0.000 0.000 0.284 116 K C 0.155 176.750 176.600 -0.008 0.000 1.025 116 K CA -0.411 55.861 56.287 -0.026 0.000 0.900 116 K CB 1.133 33.628 32.500 -0.009 0.000 1.519 116 K HN 0.627 nan 8.250 nan 0.000 0.432 117 G N 0.995 109.795 108.800 -0.000 0.000 2.583 117 G HA2 -0.381 3.579 3.960 0.000 0.000 0.292 117 G HA3 -0.381 3.579 3.960 0.000 0.000 0.292 117 G C 0.713 175.622 174.900 0.015 0.000 1.203 117 G CA 0.709 45.816 45.100 0.011 0.000 0.987 117 G HN 0.826 nan 8.290 nan 0.000 0.554 118 E N -0.404 119.813 120.200 0.028 0.000 2.072 118 E HA -0.024 4.326 4.350 0.000 0.000 0.191 118 E C 2.890 179.536 176.600 0.076 0.000 0.985 118 E CA 1.465 57.893 56.400 0.047 0.000 0.801 118 E CB -0.186 29.542 29.700 0.047 0.000 0.750 118 E HN 0.360 nan 8.360 nan 0.000 0.452 119 V N 1.320 121.282 119.914 0.080 0.000 2.287 119 V HA -0.306 3.814 4.120 0.000 0.000 0.248 119 V C 2.429 178.499 176.094 -0.040 0.000 1.053 119 V CA 1.973 64.343 62.300 0.116 0.000 1.027 119 V CB -0.779 31.121 31.823 0.127 0.000 0.646 119 V HN 0.344 nan 8.190 nan 0.000 0.447 120 A N -0.308 122.479 122.820 -0.055 0.000 1.930 120 A HA -0.048 4.272 4.320 0.000 0.000 0.217 120 A C 2.376 179.918 177.584 -0.070 0.000 1.175 120 A CA 1.996 53.976 52.037 -0.095 0.000 0.627 120 A CB -0.656 18.301 19.000 -0.072 0.000 0.815 120 A HN 0.572 nan 8.150 nan 0.000 0.443 121 A N -0.643 122.166 122.820 -0.018 0.000 1.929 121 A HA -0.039 4.281 4.320 0.000 0.000 0.216 121 A C 2.035 179.632 177.584 0.021 0.000 1.176 121 A CA 1.440 53.477 52.037 -0.000 0.000 0.628 121 A CB -0.226 18.784 19.000 0.016 0.000 0.816 121 A HN 0.302 nan 8.150 nan 0.000 0.444 122 K N -0.613 119.829 120.400 0.070 0.000 2.296 122 K HA 0.033 4.353 4.320 0.000 0.000 0.200 122 K C 1.746 178.470 176.600 0.207 0.000 1.048 122 K CA 0.656 57.047 56.287 0.173 0.000 0.966 122 K CB -0.392 32.283 32.500 0.292 0.000 0.754 122 K HN 0.454 nan 8.250 nan 0.000 0.466 123 L N 1.437 122.603 121.223 -0.095 0.000 2.072 123 L HA -0.114 4.226 4.340 0.000 0.000 0.205 123 L C 2.323 179.094 176.870 -0.165 0.000 1.079 123 L CA 1.745 56.340 54.840 -0.407 0.000 0.752 123 L CB -0.443 41.122 42.059 -0.823 0.000 0.906 123 L HN 0.001 nan 8.230 nan 0.000 0.436 124 Q N 0.262 119.999 119.800 -0.104 0.000 2.224 124 Q HA -0.235 4.105 4.340 0.000 0.000 0.203 124 Q C 2.072 178.066 176.000 -0.009 0.000 0.970 124 Q CA 2.035 57.804 55.803 -0.055 0.000 0.865 124 Q CB -0.220 28.491 28.738 -0.045 0.000 0.922 124 Q HN 0.790 nan 8.270 nan 0.000 0.445 125 E N -1.340 118.873 120.200 0.023 0.000 2.340 125 E HA -0.047 4.303 4.350 0.000 0.000 0.194 125 E C 1.487 178.124 176.600 0.062 0.000 0.996 125 E CA 0.928 57.353 56.400 0.042 0.000 0.869 125 E CB 0.031 29.758 29.700 0.046 0.000 0.835 125 E HN 0.355 nan 8.360 nan 0.000 0.493 126 S N 0.114 115.875 115.700 0.103 0.000 2.427 126 S HA 0.072 4.542 4.470 0.000 0.000 0.224 126 S C 1.871 176.522 174.600 0.086 0.000 1.047 126 S CA 0.186 58.466 58.200 0.134 0.000 0.953 126 S CB 0.113 63.481 63.200 0.280 0.000 0.824 126 S HN 0.206 nan 8.310 nan 0.000 0.502 127 I N 1.125 121.718 120.570 0.038 0.000 3.393 127 I HA 0.453 4.623 4.170 0.000 0.000 0.250 127 I C 1.586 177.694 176.117 -0.015 0.000 1.122 127 I CA 1.415 62.682 61.300 -0.056 0.000 1.484 127 I CB -0.737 37.117 38.000 -0.244 0.000 1.468 127 I HN 0.599 nan 8.210 nan 0.000 0.461 128 G N 0.969 109.750 108.800 -0.032 0.000 2.250 128 G HA2 -0.087 3.873 3.960 0.000 0.000 0.252 128 G HA3 -0.087 3.873 3.960 0.000 0.000 0.252 128 G C -1.391 173.498 174.900 -0.018 0.000 1.325 128 G CA -0.691 44.408 45.100 -0.001 0.000 1.091 128 G HN 0.094 nan 8.290 nan 0.000 0.476 129 D N 0.654 121.059 120.400 0.009 0.000 2.423 129 D HA 0.412 5.052 4.640 0.000 0.000 0.238 129 D C 0.803 177.125 176.300 0.037 0.000 1.142 129 D CA 1.202 55.207 54.000 0.009 0.000 0.884 129 D CB 1.693 42.505 40.800 0.020 0.000 1.199 129 D HN 1.257 nan 8.370 nan 0.000 0.438 130 V N -1.531 118.395 119.914 0.020 0.000 3.159 130 V HA 0.610 4.730 4.120 0.000 0.000 0.308 130 V C -0.817 175.304 176.094 0.044 0.000 1.190 130 V CA -0.950 61.383 62.300 0.055 0.000 1.037 130 V CB 2.442 34.275 31.823 0.017 0.000 1.060 130 V HN 0.535 nan 8.190 nan 0.000 0.437 131 E N 1.391 121.632 120.200 0.068 0.000 2.210 131 E HA 0.721 5.071 4.350 0.000 0.000 0.266 131 E C -1.818 174.819 176.600 0.062 0.000 0.883 131 E CA -0.823 55.605 56.400 0.048 0.000 0.761 131 E CB 2.094 31.819 29.700 0.041 0.000 1.156 131 E HN 0.798 nan 8.360 nan 0.000 0.412 132 L N 2.601 123.850 121.223 0.044 0.000 2.346 132 L HA 0.810 5.150 4.340 0.000 0.000 0.274 132 L C -0.648 176.248 176.870 0.044 0.000 1.007 132 L CA -0.826 54.049 54.840 0.059 0.000 0.818 132 L CB 2.036 44.121 42.059 0.044 0.000 1.284 132 L HN 0.595 nan 8.230 nan 0.000 0.424 133 A N 3.201 126.055 122.820 0.056 0.000 2.374 133 A HA 0.875 5.195 4.320 0.000 0.000 0.305 133 A C -1.456 176.158 177.584 0.051 0.000 1.053 133 A CA -0.409 51.654 52.037 0.044 0.000 0.726 133 A CB 1.778 20.802 19.000 0.039 0.000 1.229 133 A HN 0.603 nan 8.150 nan 0.000 0.431 134 L N 1.736 122.984 121.223 0.041 0.000 2.376 134 L HA 0.937 5.277 4.340 0.000 0.000 0.258 134 L C -0.454 176.437 176.870 0.035 0.000 1.013 134 L CA 0.036 54.902 54.840 0.043 0.000 0.822 134 L CB 2.304 44.388 42.059 0.041 0.000 1.388 134 L HN 0.907 nan 8.230 nan 0.000 0.413 135 S N 2.901 118.621 115.700 0.033 0.000 2.541 135 S HA 0.792 5.262 4.470 0.000 0.000 0.271 135 S C -1.339 173.277 174.600 0.027 0.000 1.133 135 S CA -0.641 57.576 58.200 0.028 0.000 0.876 135 S CB 1.011 64.225 63.200 0.024 0.000 1.105 135 S HN 0.621 nan 8.310 nan 0.000 0.470 136 I N 2.422 123.008 120.570 0.026 0.000 2.646 136 I HA 0.702 4.872 4.170 0.000 0.000 0.299 136 I C -0.212 175.926 176.117 0.036 0.000 1.036 136 I CA -0.736 60.581 61.300 0.029 0.000 1.074 136 I CB 2.183 40.195 38.000 0.019 0.000 1.258 136 I HN 0.606 nan 8.210 nan 0.000 0.430 137 S N 2.897 118.626 115.700 0.049 0.000 2.550 137 S HA 0.685 5.155 4.470 0.000 0.000 0.270 137 S C -1.494 173.168 174.600 0.103 0.000 1.145 137 S CA -0.546 57.677 58.200 0.039 0.000 0.852 137 S CB 1.383 64.586 63.200 0.005 0.000 1.119 137 S HN 0.851 nan 8.310 nan 0.000 0.465 138 H N 0.536 119.626 119.070 0.035 0.000 2.961 138 H HA 0.894 5.450 4.556 0.000 0.000 0.371 138 H C -1.580 173.785 175.328 0.061 0.000 1.190 138 H CA -0.540 55.539 56.048 0.052 0.000 1.138 138 H CB 1.948 31.733 29.762 0.037 0.000 1.816 138 H HN 0.503 nan 8.280 nan 0.000 0.551 139 D N 0.454 120.934 120.400 0.134 0.000 2.722 139 D HA 0.421 5.061 4.640 0.000 0.000 0.231 139 D C 0.793 177.204 176.300 0.186 0.000 1.218 139 D CA 0.990 55.042 54.000 0.088 0.000 0.753 139 D CB 1.730 42.530 40.800 0.001 0.000 1.471 139 D HN 1.162 nan 8.370 nan 0.000 0.455 140 G N 2.376 111.272 108.800 0.161 0.000 2.611 140 G HA2 -0.299 3.661 3.960 0.000 0.000 0.301 140 G HA3 -0.299 3.661 3.960 0.000 0.000 0.301 140 G C 0.399 175.400 174.900 0.169 0.000 1.233 140 G CA 0.581 45.776 45.100 0.159 0.000 0.993 140 G HN 0.592 nan 8.290 nan 0.000 0.553 141 D N 0.679 121.180 120.400 0.170 0.000 2.336 141 D HA 0.366 5.006 4.640 0.000 0.000 0.228 141 D C -0.190 175.998 176.300 -0.186 0.000 1.120 141 D CA 0.666 54.674 54.000 0.013 0.000 0.839 141 D CB 0.005 40.777 40.800 -0.047 0.000 0.932 141 D HN 0.313 nan 8.370 nan 0.000 0.509 142 Y N -0.379 120.010 120.300 0.148 0.000 2.504 142 Y HA 0.558 5.108 4.550 0.000 0.000 0.344 142 Y C -0.233 175.739 175.900 0.120 0.000 1.023 142 Y CA -1.279 56.896 58.100 0.125 0.000 1.020 142 Y CB 1.855 40.360 38.460 0.075 0.000 1.282 142 Y HN -0.207 nan 8.280 nan 0.000 0.454 143 A N 1.475 124.441 122.820 0.244 0.000 2.350 143 A HA 0.834 5.154 4.320 0.000 0.000 0.324 143 A C -0.673 176.989 177.584 0.130 0.000 1.118 143 A CA -0.647 51.489 52.037 0.166 0.000 0.783 143 A CB 1.736 20.765 19.000 0.048 0.000 1.236 143 A HN 0.604 nan 8.150 nan 0.000 0.457 144 T N -0.231 114.379 114.554 0.094 0.000 2.896 144 T HA 0.795 5.145 4.350 0.000 0.000 0.297 144 T C -0.767 173.953 174.700 0.034 0.000 1.108 144 T CA 0.333 62.467 62.100 0.056 0.000 1.004 144 T CB 1.503 70.398 68.868 0.046 0.000 1.159 144 T HN 2.006 nan 8.240 nan 0.000 0.499 145 A N 2.453 125.284 122.820 0.019 0.000 2.609 145 A HA 0.829 5.149 4.320 0.000 0.000 0.291 145 A C -2.187 175.409 177.584 0.020 0.000 1.096 145 A CA -0.609 51.438 52.037 0.018 0.000 0.684 145 A CB 1.782 20.788 19.000 0.010 0.000 1.282 145 A HN 0.736 nan 8.150 nan 0.000 0.412 146 L N 0.641 121.881 121.223 0.029 0.000 2.464 146 L HA 0.687 5.027 4.340 0.000 0.000 0.266 146 L C -1.323 175.578 176.870 0.052 0.000 0.965 146 L CA -0.392 54.469 54.840 0.035 0.000 0.833 146 L CB 1.115 43.191 42.059 0.027 0.000 1.296 146 L HN 1.096 nan 8.230 nan 0.000 0.405 147 C N 6.353 125.694 119.300 0.068 0.000 2.340 147 C HA 0.703 5.163 4.460 0.000 0.000 0.323 147 C C -0.534 174.511 174.990 0.091 0.000 1.260 147 C CA -0.798 58.279 59.018 0.098 0.000 1.464 147 C CB 0.669 28.505 27.740 0.161 0.000 2.156 147 C HN 0.776 nan 8.230 nan 0.000 0.476 148 L N 7.143 128.417 121.223 0.085 0.000 2.282 148 L HA 0.732 5.072 4.340 0.000 0.000 0.288 148 L C -1.014 175.921 176.870 0.107 0.000 1.033 148 L CA -0.095 54.794 54.840 0.081 0.000 0.807 148 L CB 1.189 43.281 42.059 0.056 0.000 1.209 148 L HN 0.805 nan 8.230 nan 0.000 0.423 149 L N 5.859 127.161 121.223 0.131 0.000 2.325 149 L HA 0.620 4.960 4.340 0.000 0.000 0.281 149 L C -0.763 176.238 176.870 0.219 0.000 1.004 149 L CA -0.526 54.416 54.840 0.169 0.000 0.823 149 L CB 0.805 42.969 42.059 0.175 0.000 1.236 149 L HN 0.726 nan 8.230 nan 0.000 0.415 150 R N 4.845 125.463 120.500 0.196 0.000 2.445 150 R HA 0.558 4.898 4.340 0.000 0.000 0.308 150 R C -1.634 174.816 176.300 0.250 0.000 0.961 150 R CA -0.547 55.654 56.100 0.167 0.000 0.862 150 R CB 2.081 32.428 30.300 0.078 0.000 1.144 150 R HN 0.663 nan 8.270 nan 0.000 0.447 151 Y N -1.369 118.942 120.300 0.017 0.000 2.705 151 Y HA 0.343 4.893 4.550 0.000 0.000 0.332 151 Y C -1.242 174.666 175.900 0.014 0.000 1.221 151 Y CA -1.271 56.838 58.100 0.015 0.000 1.059 151 Y CB 1.411 39.883 38.460 0.020 0.000 1.298 151 Y HN 0.350 nan 8.280 nan 0.000 0.459 152 Q N 2.116 121.962 119.800 0.077 0.000 2.257 152 Q HA 0.536 4.876 4.340 0.000 0.000 0.255 152 Q C -0.921 175.078 176.000 -0.001 0.000 0.920 152 Q CA -0.920 54.881 55.803 -0.004 0.000 0.927 152 Q CB 1.455 30.220 28.738 0.044 0.000 1.229 152 Q HN 0.875 nan 8.270 nan 0.000 0.433 153 R N 0.000 120.464 120.500 -0.061 0.000 2.786 153 R HA 0.000 4.340 4.340 0.000 0.000 0.208 153 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 153 R CB 0.000 30.251 30.300 -0.081 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535