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 1ppy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRTMLQGKL HRVKVTHADL HYEGSCAIDQ DFLDAAGILE NEAIDIWNVT DATA SEQUENCE NGKRFSTYAI AAERGSRIIS VNGAAAHXAS VGDIVIIASF VTMPDEEART DATA SEQUENCE WRPNVAYFEG DNEMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 I N 2.021 122.587 120.570 -0.007 0.000 2.406 2 I HA 0.563 4.734 4.170 0.000 0.000 0.290 2 I C -0.483 175.627 176.117 -0.012 0.000 0.999 2 I CA -0.444 60.848 61.300 -0.014 0.000 1.124 2 I CB 1.506 39.494 38.000 -0.019 0.000 1.289 2 I HN 0.683 nan 8.210 nan 0.000 0.441 3 R N 3.503 123.995 120.500 -0.013 0.000 2.536 3 R HA 0.540 4.880 4.340 0.000 0.000 0.279 3 R C -0.427 175.867 176.300 -0.010 0.000 1.001 3 R CA -0.606 55.492 56.100 -0.003 0.000 1.027 3 R CB 1.352 31.658 30.300 0.009 0.000 1.096 3 R HN 0.466 nan 8.270 nan 0.000 0.502 4 T N 3.507 118.071 114.554 0.016 0.000 2.749 4 T HA 0.459 4.810 4.350 0.000 0.000 0.287 4 T C 0.068 174.849 174.700 0.135 0.000 0.970 4 T CA -0.492 61.637 62.100 0.049 0.000 0.980 4 T CB 0.664 69.542 68.868 0.017 0.000 0.924 4 T HN 0.142 nan 8.240 nan 0.000 0.456 5 M N 2.954 122.643 119.600 0.149 0.000 2.530 5 M HA 0.428 4.908 4.480 0.000 0.000 0.307 5 M C -0.481 175.954 176.300 0.225 0.000 1.161 5 M CA -1.481 53.925 55.300 0.176 0.000 0.903 5 M CB 1.654 34.209 32.600 -0.075 0.000 1.711 5 M HN 0.440 nan 8.290 nan 0.000 0.451 6 L N 3.379 124.701 121.223 0.164 0.000 2.562 6 L HA -0.022 4.318 4.340 0.000 0.000 0.271 6 L C 1.403 178.319 176.870 0.077 0.000 1.167 6 L CA 0.891 55.572 54.840 -0.265 0.000 0.917 6 L CB 0.202 42.168 42.059 -0.155 0.000 1.187 6 L HN 0.756 nan 8.230 nan 0.000 0.482 7 Q N 3.994 123.751 119.800 -0.071 0.000 2.089 7 Q HA 0.197 4.537 4.340 0.000 0.000 0.195 7 Q C 0.434 176.533 176.000 0.164 0.000 0.963 7 Q CA 1.131 57.047 55.803 0.188 0.000 0.834 7 Q CB 0.428 29.184 28.738 0.030 0.000 0.906 7 Q HN 0.867 nan 8.270 nan 0.000 0.452 8 G N -0.011 108.763 108.800 -0.043 0.000 2.451 8 G HA2 0.478 4.438 3.960 0.000 0.000 0.292 8 G HA3 0.478 4.438 3.960 0.000 0.000 0.292 8 G C -1.872 172.949 174.900 -0.132 0.000 1.427 8 G CA -0.370 44.694 45.100 -0.060 0.000 0.792 8 G HN 0.176 nan 8.290 nan 0.000 0.498 9 K N -1.004 119.330 120.400 -0.111 0.000 2.575 9 K HA 0.699 5.019 4.320 0.000 0.000 0.279 9 K C -1.576 174.983 176.600 -0.067 0.000 0.969 9 K CA -1.069 55.150 56.287 -0.113 0.000 0.868 9 K CB 1.779 34.223 32.500 -0.094 0.000 1.457 9 K HN 0.409 nan 8.250 nan 0.000 0.426 10 L N 2.480 123.679 121.223 -0.041 0.000 2.262 10 L HA 0.356 4.697 4.340 0.000 0.000 0.288 10 L C -0.715 176.183 176.870 0.046 0.000 1.035 10 L CA -0.909 53.964 54.840 0.054 0.000 0.820 10 L CB 0.829 42.856 42.059 -0.054 0.000 1.204 10 L HN 0.689 nan 8.230 nan 0.000 0.424 11 H N 4.916 124.015 119.070 0.048 0.000 2.640 11 H HA 0.323 4.880 4.556 0.000 0.000 0.297 11 H C -0.178 175.249 175.328 0.165 0.000 1.073 11 H CA -0.308 55.779 56.048 0.064 0.000 1.305 11 H CB 0.304 30.054 29.762 -0.020 0.000 1.404 11 H HN 0.468 nan 8.280 nan 0.000 0.459 12 R N 2.304 122.664 120.500 -0.234 0.000 3.261 12 R HA -0.141 4.199 4.340 0.000 0.000 0.257 12 R C -0.430 175.816 176.300 -0.090 0.000 1.014 12 R CA 0.598 56.609 56.100 -0.148 0.000 0.681 12 R CB -2.337 27.910 30.300 -0.089 0.000 1.155 12 R HN 0.395 nan 8.270 nan 0.000 0.424 13 V N -2.866 116.894 119.914 -0.257 0.000 2.953 13 V HA 0.747 4.868 4.120 0.000 0.000 0.304 13 V C 0.781 176.765 176.094 -0.184 0.000 1.073 13 V CA -0.132 61.918 62.300 -0.416 0.000 1.064 13 V CB 1.369 32.796 31.823 -0.660 0.000 1.047 13 V HN 0.335 nan 8.190 nan 0.000 0.478 14 K N 2.239 122.562 120.400 -0.127 0.000 2.159 14 K HA 0.711 5.032 4.320 0.000 0.000 0.266 14 K C -0.572 176.020 176.600 -0.013 0.000 0.975 14 K CA -0.514 55.748 56.287 -0.041 0.000 0.865 14 K CB 1.399 33.896 32.500 -0.005 0.000 1.087 14 K HN 0.923 nan 8.250 nan 0.000 0.446 15 V N 3.320 123.239 119.914 0.009 0.000 2.485 15 V HA 0.062 4.183 4.120 0.000 0.000 0.287 15 V C 1.728 177.859 176.094 0.063 0.000 1.022 15 V CA 0.884 63.206 62.300 0.038 0.000 1.067 15 V CB 0.530 32.379 31.823 0.044 0.000 0.967 15 V HN 1.088 nan 8.190 nan 0.000 0.479 16 T N 1.066 115.695 114.554 0.126 0.000 3.023 16 T HA 0.176 4.526 4.350 0.000 0.000 0.249 16 T C 0.428 175.254 174.700 0.211 0.000 1.050 16 T CA 0.297 62.520 62.100 0.205 0.000 1.088 16 T CB 0.114 69.184 68.868 0.338 0.000 0.946 16 T HN 0.662 nan 8.240 nan 0.000 0.480 17 H N 0.273 119.338 119.070 -0.008 0.000 2.930 17 H HA 0.778 5.334 4.556 0.001 0.000 0.371 17 H C -1.015 174.306 175.328 -0.011 0.000 1.169 17 H CA -0.862 55.179 56.048 -0.012 0.000 1.157 17 H CB 2.011 31.764 29.762 -0.016 0.000 1.789 17 H HN 0.332 nan 8.280 nan 0.000 0.547 18 A N 1.081 123.952 122.820 0.085 0.000 2.839 18 A HA 0.573 4.893 4.320 0.000 0.000 0.303 18 A C -0.960 176.633 177.584 0.016 0.000 1.181 18 A CA 0.019 52.081 52.037 0.040 0.000 0.808 18 A CB -0.198 18.810 19.000 0.013 0.000 1.391 18 A HN 0.874 nan 8.150 nan 0.000 0.433 19 D N 0.175 120.591 120.400 0.027 0.000 2.192 19 D HA 0.714 5.355 4.640 0.000 0.000 0.246 19 D C 0.321 176.627 176.300 0.011 0.000 1.042 19 D CA 0.121 54.129 54.000 0.014 0.000 0.847 19 D CB 1.657 nan 40.800 nan 0.000 1.186 19 D HN 1.697 nan 8.370 nan 0.000 0.461 20 L N -0.052 121.173 121.223 0.003 0.000 3.001 20 L HA 0.682 5.023 4.340 0.000 0.000 0.234 20 L C 0.813 177.699 176.870 0.028 0.000 1.321 20 L CA 0.634 55.486 54.840 0.021 0.000 1.138 20 L CB -1.664 40.398 42.059 0.004 0.000 1.503 20 L HN 1.255 nan 8.230 nan 0.000 0.487 21 H N -2.186 116.897 119.070 0.022 0.000 3.108 21 H HA 0.677 5.233 4.556 0.000 0.000 0.301 21 H C 0.164 175.504 175.328 0.021 0.000 1.139 21 H CA -0.426 55.635 56.048 0.021 0.000 1.552 21 H CB -0.638 nan 29.762 nan 0.000 1.663 21 H HN 2.184 nan 8.280 nan 0.000 0.517 22 Y N -0.254 120.061 120.300 0.025 0.000 2.517 22 Y HA -0.094 4.456 4.550 0.000 0.000 0.027 22 Y C 0.532 176.441 175.900 0.016 0.000 1.711 22 Y CA 0.714 58.829 58.100 0.026 0.000 1.411 22 Y CB -1.105 nan 38.460 nan 0.000 2.057 22 Y HN 0.956 nan 8.280 nan 0.000 0.256 23 E N 1.936 122.141 120.200 0.009 0.000 2.630 23 E HA 0.398 4.748 4.350 0.000 0.000 0.218 23 E C 1.576 178.205 176.600 0.048 0.000 0.977 23 E CA 0.600 57.022 56.400 0.037 0.000 1.038 23 E CB 0.428 30.161 29.700 0.055 0.000 1.051 23 E HN 2.319 nan 8.360 nan 0.000 0.487 24 G N 2.091 110.895 108.800 0.007 0.000 2.157 24 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 24 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 24 G C 0.382 175.218 174.900 -0.106 0.000 0.979 24 G CA 0.635 45.742 45.100 0.013 0.000 0.650 24 G HN 0.374 nan 8.290 nan 0.000 0.529 25 S N -1.733 113.803 115.700 -0.272 0.000 2.786 25 S HA 0.739 5.209 4.470 0.000 0.000 0.307 25 S C 0.082 174.523 174.600 -0.264 0.000 1.121 25 S CA -0.296 57.552 58.200 -0.586 0.000 0.975 25 S CB 2.309 64.941 63.200 -0.947 0.000 1.220 25 S HN 1.398 nan 8.310 nan 0.000 0.550 26 C N 1.647 120.794 119.300 -0.254 0.000 2.301 26 C HA 0.822 5.282 4.460 0.000 0.000 0.323 26 C C 0.326 175.239 174.990 -0.129 0.000 1.265 26 C CA -0.242 58.702 59.018 -0.124 0.000 1.503 26 C CB -0.660 27.026 27.740 -0.089 0.000 2.195 26 C HN 1.042 nan 8.230 nan 0.000 0.477 27 A N 6.853 129.610 122.820 -0.105 0.000 2.301 27 A HA 0.803 5.123 4.320 0.000 0.000 0.298 27 A C -0.608 176.916 177.584 -0.100 0.000 1.185 27 A CA -0.313 51.661 52.037 -0.105 0.000 0.830 27 A CB 0.265 19.198 19.000 -0.112 0.000 1.112 27 A HN 0.887 nan 8.150 nan 0.000 0.508 28 I N 1.991 122.506 120.570 -0.092 0.000 2.499 28 I HA 0.178 4.348 4.170 0.000 0.000 0.288 28 I C -0.443 175.577 176.117 -0.161 0.000 1.048 28 I CA -0.875 60.375 61.300 -0.082 0.000 1.062 28 I CB 1.909 39.904 38.000 -0.008 0.000 1.238 28 I HN 0.655 nan 8.210 nan 0.000 0.426 29 D N 4.759 124.950 120.400 -0.348 0.000 2.923 29 D HA -0.178 4.462 4.640 0.000 0.000 0.220 29 D C 1.013 177.127 176.300 -0.309 0.000 1.099 29 D CA 0.761 54.448 54.000 -0.521 0.000 0.807 29 D CB 1.017 41.067 40.800 -1.250 0.000 1.155 29 D HN 0.555 nan 8.370 nan 0.000 0.524 30 Q N 2.987 122.680 119.800 -0.180 0.000 2.181 30 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 30 Q C 1.000 176.990 176.000 -0.017 0.000 0.980 30 Q CA 1.813 57.573 55.803 -0.071 0.000 0.862 30 Q CB 0.027 28.733 28.738 -0.054 0.000 0.905 30 Q HN 0.516 nan 8.270 nan 0.000 0.429 31 D N -0.906 119.468 120.400 -0.044 0.000 2.123 31 D HA -0.153 4.487 4.640 0.000 0.000 0.196 31 D C 1.421 177.889 176.300 0.280 0.000 0.992 31 D CA 0.958 55.010 54.000 0.087 0.000 0.833 31 D CB -0.186 40.675 40.800 0.101 0.000 0.954 31 D HN 0.284 nan 8.370 nan 0.000 0.455 32 F N 0.789 120.789 119.950 0.083 0.000 2.113 32 F HA -0.011 4.516 4.527 0.000 0.000 0.297 32 F C 2.503 178.346 175.800 0.071 0.000 1.103 32 F CA 0.219 58.299 58.000 0.133 0.000 1.248 32 F CB -1.311 37.767 39.000 0.130 0.000 0.999 32 F HN -0.039 nan 8.300 nan 0.000 0.475 33 L N -0.198 121.152 121.223 0.213 0.000 2.012 33 L HA -0.254 4.087 4.340 0.000 0.000 0.210 33 L C 2.230 179.153 176.870 0.088 0.000 1.073 33 L CA 1.504 56.408 54.840 0.108 0.000 0.748 33 L CB -0.786 41.306 42.059 0.054 0.000 0.891 33 L HN 0.041 nan 8.230 nan 0.000 0.431 34 D N 0.248 120.700 120.400 0.087 0.000 2.116 34 D HA -0.197 4.443 4.640 0.000 0.000 0.193 34 D C 2.210 178.546 176.300 0.060 0.000 0.998 34 D CA 1.684 55.723 54.000 0.064 0.000 0.836 34 D CB -0.117 40.718 40.800 0.059 0.000 0.951 34 D HN 0.342 nan 8.370 nan 0.000 0.449 35 A N 0.494 123.363 122.820 0.081 0.000 1.930 35 A HA 0.047 4.368 4.320 0.000 0.000 0.217 35 A C 2.148 179.741 177.584 0.014 0.000 1.175 35 A CA 1.980 54.040 52.037 0.039 0.000 0.627 35 A CB -0.405 18.614 19.000 0.033 0.000 0.815 35 A HN 0.240 nan 8.150 nan 0.000 0.443 36 A N -2.104 120.738 122.820 0.038 0.000 2.238 36 A HA 0.431 4.751 4.320 0.000 0.000 0.210 36 A C 1.776 179.371 177.584 0.019 0.000 1.179 36 A CA 1.135 53.178 52.037 0.010 0.000 0.827 36 A CB -0.750 18.259 19.000 0.015 0.000 0.856 36 A HN 1.841 nan 8.150 nan 0.000 0.488 37 G N -0.525 108.296 108.800 0.036 0.000 2.155 37 G HA2 -0.245 3.716 3.960 0.000 0.000 0.257 37 G HA3 -0.245 3.716 3.960 0.000 0.000 0.257 37 G C 0.121 175.046 174.900 0.040 0.000 0.983 37 G CA 0.456 45.584 45.100 0.047 0.000 0.676 37 G HN 0.491 nan 8.290 nan 0.000 0.528 38 I N 0.798 121.386 120.570 0.030 0.000 2.428 38 I HA 0.408 4.578 4.170 0.000 0.000 0.289 38 I C 0.972 177.106 176.117 0.028 0.000 1.019 38 I CA -0.630 60.682 61.300 0.020 0.000 1.351 38 I CB 0.964 38.968 38.000 0.006 0.000 1.412 38 I HN -0.030 nan 8.210 nan 0.000 0.513 39 L N 4.964 126.204 121.223 0.028 0.000 2.344 39 L HA 0.385 4.725 4.340 0.000 0.000 0.272 39 L C 0.387 177.281 176.870 0.040 0.000 1.035 39 L CA -0.754 54.105 54.840 0.030 0.000 0.807 39 L CB 1.153 43.228 42.059 0.027 0.000 1.237 39 L HN 0.573 nan 8.230 nan 0.000 0.442 40 E N 2.168 122.392 120.200 0.039 0.000 2.452 40 E HA -0.097 4.253 4.350 0.000 0.000 0.261 40 E C 0.039 176.684 176.600 0.075 0.000 0.987 40 E CA 0.282 56.716 56.400 0.057 0.000 0.926 40 E CB 0.208 29.934 29.700 0.043 0.000 0.934 40 E HN 0.642 nan 8.360 nan 0.000 0.452 41 N N 1.760 120.545 118.700 0.142 0.000 2.909 41 N HA -0.225 4.515 4.740 0.000 0.000 0.242 41 N C -0.729 174.835 175.510 0.089 0.000 0.975 41 N CA 1.221 54.350 53.050 0.130 0.000 0.921 41 N CB -1.025 37.472 38.487 0.017 0.000 1.112 41 N HN 0.709 nan 8.380 nan 0.000 0.581 42 E N 0.736 120.996 120.200 0.099 0.000 2.338 42 E HA 0.472 4.822 4.350 0.000 0.000 0.272 42 E C 0.286 176.950 176.600 0.106 0.000 1.029 42 E CA -0.144 56.299 56.400 0.071 0.000 0.872 42 E CB 0.682 30.410 29.700 0.046 0.000 1.015 42 E HN 0.285 nan 8.360 nan 0.000 0.417 43 A N 4.968 127.838 122.820 0.083 0.000 2.540 43 A HA 0.302 4.622 4.320 0.000 0.000 0.239 43 A C 0.110 177.730 177.584 0.060 0.000 1.061 43 A CA 0.149 52.240 52.037 0.090 0.000 0.758 43 A CB -0.335 18.705 19.000 0.068 0.000 0.991 43 A HN 0.603 nan 8.150 nan 0.000 0.502 44 I N -0.937 119.649 120.570 0.026 0.000 2.769 44 I HA 0.609 4.780 4.170 0.000 0.000 0.298 44 I C -1.378 174.659 176.117 -0.132 0.000 1.128 44 I CA -1.093 60.172 61.300 -0.058 0.000 1.031 44 I CB 2.447 40.381 38.000 -0.111 0.000 1.235 44 I HN 0.326 nan 8.210 nan 0.000 0.423 45 D N 5.268 125.534 120.400 -0.224 0.000 2.163 45 D HA 0.644 5.285 4.640 0.000 0.000 0.248 45 D C -0.539 175.314 176.300 -0.746 0.000 1.035 45 D CA 0.019 53.784 54.000 -0.392 0.000 0.872 45 D CB 2.768 43.408 40.800 -0.267 0.000 1.183 45 D HN 0.461 nan 8.370 nan 0.000 0.445 46 I N 1.337 121.402 120.570 -0.842 0.000 2.466 46 I HA 0.278 4.449 4.170 0.000 0.000 0.289 46 I C -0.858 174.943 176.117 -0.526 0.000 1.026 46 I CA -0.851 59.944 61.300 -0.842 0.000 1.078 46 I CB 1.919 39.296 38.000 -1.038 0.000 1.249 46 I HN 0.097 nan 8.210 nan 0.000 0.429 47 W N 4.938 126.145 121.300 -0.156 0.000 2.362 47 W HA 0.319 4.979 4.660 0.000 0.000 0.316 47 W C -0.009 176.498 176.519 -0.019 0.000 1.024 47 W CA -1.052 56.264 57.345 -0.049 0.000 1.270 47 W CB 0.731 30.182 29.460 -0.016 0.000 1.273 47 W HN 0.401 nan 8.180 nan 0.000 0.424 48 N N 2.396 121.241 118.700 0.240 0.000 2.402 48 N HA 0.078 4.818 4.740 0.000 0.000 0.252 48 N C 0.793 176.382 175.510 0.131 0.000 1.118 48 N CA 0.141 53.293 53.050 0.171 0.000 0.945 48 N CB 1.417 40.025 38.487 0.201 0.000 1.147 48 N HN 0.128 nan 8.380 nan 0.000 0.495 49 V N 3.132 123.102 119.914 0.093 0.000 2.515 49 V HA -0.176 3.944 4.120 0.000 0.000 0.250 49 V C 2.001 178.127 176.094 0.053 0.000 1.058 49 V CA 1.691 64.029 62.300 0.064 0.000 1.064 49 V CB -0.570 31.272 31.823 0.032 0.000 0.675 49 V HN 0.633 nan 8.190 nan 0.000 0.461 50 T N 1.600 116.185 114.554 0.052 0.000 2.770 50 T HA -0.107 4.244 4.350 0.000 0.000 0.263 50 T C 1.556 176.283 174.700 0.045 0.000 1.039 50 T CA 1.762 63.887 62.100 0.043 0.000 1.142 50 T CB -0.302 68.589 68.868 0.038 0.000 0.868 50 T HN 0.718 nan 8.240 nan 0.000 0.435 51 N N 0.066 118.801 118.700 0.059 0.000 2.184 51 N HA 0.249 4.989 4.740 0.000 0.000 0.206 51 N C 1.295 176.845 175.510 0.065 0.000 1.151 51 N CA 0.782 53.865 53.050 0.055 0.000 0.878 51 N CB 0.099 38.617 38.487 0.051 0.000 1.014 51 N HN 0.440 nan 8.380 nan 0.000 0.512 52 G N -0.937 107.911 108.800 0.080 0.000 2.205 52 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 52 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 52 G C 0.410 175.379 174.900 0.115 0.000 0.980 52 G CA 0.661 45.810 45.100 0.081 0.000 0.632 52 G HN 0.839 nan 8.290 nan 0.000 0.533 53 K N 0.440 120.928 120.400 0.147 0.000 2.436 53 K HA 0.664 4.984 4.320 0.000 0.000 0.275 53 K C 0.508 177.294 176.600 0.310 0.000 0.999 53 K CA 0.732 57.143 56.287 0.206 0.000 0.980 53 K CB 0.183 32.806 32.500 0.205 0.000 0.919 53 K HN 0.761 nan 8.250 nan 0.000 0.484 54 R N 0.885 121.585 120.500 0.334 0.000 2.502 54 R HA 0.674 5.014 4.340 0.000 0.000 0.300 54 R C -0.995 175.552 176.300 0.412 0.000 0.984 54 R CA -0.617 55.715 56.100 0.386 0.000 0.882 54 R CB 1.099 31.582 30.300 0.305 0.000 1.180 54 R HN 0.759 nan 8.270 nan 0.000 0.444 55 F N -1.534 118.510 119.950 0.156 0.000 2.715 55 F HA 0.744 5.271 4.527 0.001 0.000 0.318 55 F C -1.119 174.716 175.800 0.058 0.000 1.141 55 F CA -1.089 56.965 58.000 0.090 0.000 0.950 55 F CB 1.685 40.720 39.000 0.059 0.000 1.374 55 F HN 0.170 nan 8.300 nan 0.000 0.477 56 S N 0.333 116.131 115.700 0.162 0.000 2.526 56 S HA 0.780 5.250 4.470 0.000 0.000 0.293 56 S C -0.618 174.067 174.600 0.142 0.000 1.092 56 S CA -0.329 57.893 58.200 0.037 0.000 0.980 56 S CB 1.993 65.230 63.200 0.063 0.000 1.048 56 S HN 1.065 nan 8.310 nan 0.000 0.483 57 T N 0.816 115.416 114.554 0.077 0.000 2.611 57 T HA 0.685 5.035 4.350 0.000 0.000 0.269 57 T C -2.121 172.685 174.700 0.176 0.000 1.032 57 T CA -0.430 61.757 62.100 0.145 0.000 1.178 57 T CB 0.098 69.038 68.868 0.120 0.000 1.651 57 T HN 0.673 nan 8.240 nan 0.000 0.456 58 Y N -0.155 120.156 120.300 0.018 0.000 2.581 58 Y HA 0.896 5.447 4.550 0.000 0.000 0.345 58 Y C -0.628 175.270 175.900 -0.004 0.000 1.036 58 Y CA -1.461 56.639 58.100 0.000 0.000 1.042 58 Y CB 0.994 39.458 38.460 0.006 0.000 1.289 58 Y HN 0.721 nan 8.280 nan 0.000 0.471 59 A N 3.006 125.864 122.820 0.064 0.000 2.310 59 A HA 0.776 5.096 4.320 0.000 0.000 0.299 59 A C -0.473 177.126 177.584 0.025 0.000 1.147 59 A CA -0.512 51.512 52.037 -0.023 0.000 0.818 59 A CB -0.033 18.972 19.000 0.007 0.000 1.096 59 A HN 1.033 nan 8.150 nan 0.000 0.495 60 I N -1.259 119.282 120.570 -0.048 0.000 3.042 60 I HA 0.852 5.022 4.170 0.000 0.000 0.310 60 I C 0.050 176.148 176.117 -0.032 0.000 1.117 60 I CA -1.236 60.062 61.300 -0.004 0.000 1.003 60 I CB 2.210 40.210 38.000 -0.001 0.000 1.228 60 I HN 0.632 nan 8.210 nan 0.000 0.443 61 A N 2.940 125.747 122.820 -0.022 0.000 2.363 61 A HA 0.806 5.127 4.320 0.000 0.000 0.270 61 A C 0.140 177.682 177.584 -0.069 0.000 1.121 61 A CA -0.059 51.952 52.037 -0.043 0.000 0.800 61 A CB 0.335 19.318 19.000 -0.029 0.000 1.052 61 A HN 1.120 nan 8.150 nan 0.000 0.493 62 A N 1.630 124.387 122.820 -0.105 0.000 2.281 62 A HA 0.605 4.925 4.320 0.000 0.000 0.329 62 A C 0.268 177.772 177.584 -0.133 0.000 1.122 62 A CA -0.589 51.370 52.037 -0.131 0.000 0.850 62 A CB 0.269 19.163 19.000 -0.178 0.000 1.207 62 A HN 0.919 nan 8.150 nan 0.000 0.495 63 E N 0.828 120.955 120.200 -0.121 0.000 2.558 63 E HA -0.025 4.325 4.350 0.000 0.000 0.255 63 E C 0.274 176.799 176.600 -0.125 0.000 0.968 63 E CA 0.007 56.346 56.400 -0.101 0.000 0.939 63 E CB 0.330 29.980 29.700 -0.083 0.000 0.921 63 E HN 0.501 nan 8.360 nan 0.000 0.477 64 R N 3.011 123.452 120.500 -0.098 0.000 2.484 64 R HA 0.029 4.369 4.340 0.000 0.000 0.293 64 R C 0.840 177.084 176.300 -0.093 0.000 1.023 64 R CA 1.272 57.311 56.100 -0.101 0.000 1.037 64 R CB 0.053 30.319 30.300 -0.058 0.000 0.951 64 R HN 0.883 nan 8.270 nan 0.000 0.418 65 G N 1.962 110.692 108.800 -0.117 0.000 2.195 65 G HA2 -0.367 3.594 3.960 0.000 0.000 0.246 65 G HA3 -0.367 3.594 3.960 0.000 0.000 0.246 65 G C 0.767 175.618 174.900 -0.081 0.000 0.984 65 G CA 0.604 45.663 45.100 -0.070 0.000 0.633 65 G HN 0.722 nan 8.290 nan 0.000 0.525 66 S N 0.333 115.952 115.700 -0.134 0.000 2.428 66 S HA 0.066 4.536 4.470 0.000 0.000 0.230 66 S C 1.485 176.020 174.600 -0.109 0.000 1.014 66 S CA 1.241 59.374 58.200 -0.112 0.000 0.957 66 S CB -0.289 62.827 63.200 -0.139 0.000 0.784 66 S HN 1.088 nan 8.310 nan 0.000 0.499 67 R N 0.072 120.437 120.500 -0.225 0.000 3.641 67 R HA -0.116 4.224 4.340 0.000 0.000 0.286 67 R C -0.830 175.441 176.300 -0.049 0.000 1.153 67 R CA 0.825 56.843 56.100 -0.137 0.000 0.775 67 R CB -2.516 27.891 30.300 0.178 0.000 1.215 67 R HN 0.531 nan 8.270 nan 0.000 0.474 68 I N 1.740 122.203 120.570 -0.179 0.000 2.441 68 I HA 0.146 4.316 4.170 0.000 0.000 0.287 68 I C 0.824 176.886 176.117 -0.092 0.000 1.049 68 I CA -0.171 61.044 61.300 -0.143 0.000 1.381 68 I CB 0.825 38.654 38.000 -0.286 0.000 1.409 68 I HN 0.007 nan 8.210 nan 0.000 0.523 69 I N 5.691 126.253 120.570 -0.014 0.000 2.420 69 I HA 0.186 4.356 4.170 0.000 0.000 0.282 69 I C -0.146 175.973 176.117 0.004 0.000 1.019 69 I CA -0.066 61.229 61.300 -0.008 0.000 1.130 69 I CB 1.205 39.209 38.000 0.005 0.000 1.262 69 I HN 0.407 nan 8.210 nan 0.000 0.454 70 S N 6.120 121.799 115.700 -0.035 0.000 2.566 70 S HA 0.546 5.016 4.470 0.000 0.000 0.324 70 S C -0.503 174.099 174.600 0.003 0.000 1.081 70 S CA -0.396 57.801 58.200 -0.005 0.000 1.105 70 S CB 0.905 64.055 63.200 -0.083 0.000 0.981 70 S HN 0.279 nan 8.310 nan 0.000 0.464 71 V N 7.050 126.989 119.914 0.041 0.000 2.334 71 V HA 0.340 4.460 4.120 0.000 0.000 0.267 71 V C 0.058 176.169 176.094 0.029 0.000 1.040 71 V CA -0.634 61.697 62.300 0.052 0.000 0.866 71 V CB 0.133 32.022 31.823 0.110 0.000 1.019 71 V HN 0.863 nan 8.190 nan 0.000 0.468 72 N N 2.989 121.691 118.700 0.004 0.000 2.485 72 N HA 0.815 5.555 4.740 0.000 0.000 0.280 72 N C 0.829 176.343 175.510 0.007 0.000 1.205 72 N CA -0.100 52.950 53.050 0.000 0.000 0.959 72 N CB 1.411 39.887 38.487 -0.019 0.000 1.206 72 N HN 0.784 nan 8.380 nan 0.000 0.545 73 G N 0.164 108.976 108.800 0.020 0.000 2.550 73 G HA2 -0.362 3.598 3.960 0.000 0.000 0.277 73 G HA3 -0.362 3.598 3.960 0.000 0.000 0.277 73 G C 0.843 175.778 174.900 0.058 0.000 1.190 73 G CA 0.414 45.534 45.100 0.034 0.000 0.971 73 G HN 0.795 nan 8.290 nan 0.000 0.559 74 A N -0.380 122.457 122.820 0.028 0.000 2.015 74 A HA 0.386 4.706 4.320 0.000 0.000 0.219 74 A C 2.941 180.511 177.584 -0.023 0.000 1.163 74 A CA 3.063 55.091 52.037 -0.016 0.000 0.646 74 A CB -0.896 18.045 19.000 -0.098 0.000 0.806 74 A HN 2.284 nan 8.150 nan 0.000 0.448 75 A N -0.063 122.726 122.820 -0.052 0.000 2.070 75 A HA 0.179 4.499 4.320 0.000 0.000 0.220 75 A C 2.337 179.825 177.584 -0.160 0.000 1.159 75 A CA 1.667 53.592 52.037 -0.186 0.000 0.656 75 A CB -0.797 18.201 19.000 -0.003 0.000 0.800 75 A HN 1.064 nan 8.150 nan 0.000 0.453 76 A N -0.711 122.098 122.820 -0.019 0.000 2.076 76 A HA -0.087 4.234 4.320 0.000 0.000 0.220 76 A C 1.276 178.828 177.584 -0.054 0.000 1.160 76 A CA 0.639 52.664 52.037 -0.021 0.000 0.653 76 A CB -0.746 18.251 19.000 -0.005 0.000 0.801 76 A HN 0.726 nan 8.150 nan 0.000 0.455 80 S N -0.142 115.566 115.700 0.014 0.000 2.664 80 S HA 0.686 5.157 4.470 0.000 0.000 0.304 80 S C 0.112 174.717 174.600 0.010 0.000 1.099 80 S CA -0.726 57.473 58.200 -0.001 0.000 1.003 80 S CB 1.668 64.861 63.200 -0.012 0.000 1.092 80 S HN 1.093 nan 8.310 nan 0.000 0.525 81 V N 1.887 121.800 119.914 -0.003 0.000 2.617 81 V HA 0.361 4.482 4.120 0.000 0.000 0.304 81 V C 1.491 177.585 176.094 -0.000 0.000 1.040 81 V CA 1.725 64.023 62.300 -0.003 0.000 1.149 81 V CB -0.089 31.714 31.823 -0.033 0.000 0.914 81 V HN 1.331 nan 8.190 nan 0.000 0.487 82 G N 3.730 112.535 108.800 0.008 0.000 2.213 82 G HA2 -0.189 3.771 3.960 0.000 0.000 0.236 82 G HA3 -0.189 3.771 3.960 0.000 0.000 0.236 82 G C -0.061 174.848 174.900 0.014 0.000 0.991 82 G CA 0.037 45.142 45.100 0.009 0.000 0.629 82 G HN 0.683 nan 8.290 nan 0.000 0.517 83 D N 1.099 121.510 120.400 0.019 0.000 2.382 83 D HA 0.438 5.078 4.640 0.000 0.000 0.245 83 D C 0.912 177.223 176.300 0.018 0.000 1.120 83 D CA -0.070 53.946 54.000 0.026 0.000 0.890 83 D CB 0.682 41.507 40.800 0.042 0.000 1.201 83 D HN 0.127 nan 8.370 nan 0.000 0.433 84 I N 2.715 123.294 120.570 0.015 0.000 2.342 84 I HA 0.207 4.377 4.170 0.000 0.000 0.291 84 I C 0.493 176.608 176.117 -0.003 0.000 1.010 84 I CA -0.611 60.687 61.300 -0.004 0.000 1.308 84 I CB 0.467 38.466 38.000 -0.002 0.000 1.400 84 I HN 0.092 nan 8.210 nan 0.000 0.488 85 V N 5.330 125.222 119.914 -0.036 0.000 3.102 85 V HA 0.691 4.811 4.120 0.000 0.000 0.312 85 V C -0.609 175.430 176.094 -0.092 0.000 1.135 85 V CA -0.881 61.400 62.300 -0.033 0.000 1.022 85 V CB 2.661 34.467 31.823 -0.029 0.000 1.056 85 V HN 0.457 nan 8.190 nan 0.000 0.436 86 I N 2.478 123.009 120.570 -0.065 0.000 2.433 86 I HA 0.549 4.719 4.170 0.000 0.000 0.292 86 I C -0.692 175.262 176.117 -0.272 0.000 1.001 86 I CA -0.436 60.804 61.300 -0.101 0.000 1.119 86 I CB 1.853 39.914 38.000 0.102 0.000 1.289 86 I HN 0.516 nan 8.210 nan 0.000 0.438 87 I N 5.735 126.136 120.570 -0.282 0.000 2.378 87 I HA 0.698 4.869 4.170 0.000 0.000 0.291 87 I C -0.109 175.789 176.117 -0.364 0.000 0.992 87 I CA -0.368 60.718 61.300 -0.357 0.000 1.154 87 I CB 1.743 39.603 38.000 -0.234 0.000 1.315 87 I HN 0.609 nan 8.210 nan 0.000 0.448 88 A N 4.429 126.952 122.820 -0.495 0.000 2.435 88 A HA 0.852 5.172 4.320 0.000 0.000 0.304 88 A C -0.565 176.847 177.584 -0.288 0.000 1.064 88 A CA -0.532 51.244 52.037 -0.435 0.000 0.727 88 A CB 1.939 20.561 19.000 -0.629 0.000 1.284 88 A HN 0.669 nan 8.150 nan 0.000 0.415 89 S N 0.503 116.039 115.700 -0.273 0.000 2.568 89 S HA 0.907 5.377 4.470 0.000 0.000 0.293 89 S C -1.125 173.297 174.600 -0.296 0.000 1.089 89 S CA -0.471 57.653 58.200 -0.128 0.000 0.945 89 S CB 0.971 64.138 63.200 -0.056 0.000 1.077 89 S HN 0.545 nan 8.310 nan 0.000 0.485 90 F N 0.885 120.829 119.950 -0.009 0.000 2.563 90 F HA 0.719 5.247 4.527 0.000 0.000 0.316 90 F C 0.063 175.835 175.800 -0.046 0.000 1.076 90 F CA -0.712 57.285 58.000 -0.004 0.000 0.921 90 F CB 2.452 41.461 39.000 0.016 0.000 1.209 90 F HN 0.705 nan 8.300 nan 0.000 0.462 91 V N -1.445 118.507 119.914 0.063 0.000 3.102 91 V HA 0.923 5.043 4.120 0.000 0.000 0.312 91 V C -0.561 175.477 176.094 -0.093 0.000 1.135 91 V CA -0.911 61.352 62.300 -0.062 0.000 1.022 91 V CB 1.510 33.213 31.823 -0.199 0.000 1.056 91 V HN 0.826 nan 8.190 nan 0.000 0.436 92 T N 0.696 115.188 114.554 -0.104 0.000 2.918 92 T HA 0.889 5.239 4.350 0.000 0.000 0.286 92 T C -0.454 174.161 174.700 -0.142 0.000 1.026 92 T CA -0.601 61.440 62.100 -0.099 0.000 1.031 92 T CB 1.683 70.520 68.868 -0.052 0.000 1.046 92 T HN 1.707 nan 8.240 nan 0.000 0.479 93 M N -1.066 118.460 119.600 -0.122 0.000 2.694 93 M HA 0.554 5.034 4.480 0.000 0.000 0.276 93 M C -3.375 172.889 176.300 -0.061 0.000 1.167 93 M CA -2.170 53.063 55.300 -0.111 0.000 0.849 93 M CB 1.237 33.731 32.600 -0.177 0.000 1.705 93 M HN 0.243 nan 8.290 nan 0.000 0.504 94 P HA 0.072 nan 4.420 nan 0.000 0.267 94 P C -0.266 177.032 177.300 -0.002 0.000 1.200 94 P CA 0.340 63.431 63.100 -0.015 0.000 0.772 94 P CB 0.453 32.150 31.700 -0.006 0.000 0.855 95 D N 2.183 122.587 120.400 0.006 0.000 2.149 95 D HA -0.265 4.375 4.640 0.000 0.000 0.194 95 D C 1.623 177.942 176.300 0.030 0.000 1.001 95 D CA 1.838 55.850 54.000 0.019 0.000 0.849 95 D CB -0.199 40.611 40.800 0.017 0.000 0.939 95 D HN 0.619 nan 8.370 nan 0.000 0.449 96 E N -0.102 120.113 120.200 0.026 0.000 2.085 96 E HA -0.256 4.094 4.350 0.000 0.000 0.194 96 E C 1.879 178.509 176.600 0.050 0.000 0.994 96 E CA 1.383 57.803 56.400 0.033 0.000 0.801 96 E CB -0.083 29.632 29.700 0.026 0.000 0.743 96 E HN 0.480 nan 8.360 nan 0.000 0.453 97 E N -0.028 120.202 120.200 0.050 0.000 2.112 97 E HA -0.083 4.267 4.350 0.000 0.000 0.190 97 E C 2.084 178.761 176.600 0.128 0.000 0.979 97 E CA 0.620 57.069 56.400 0.081 0.000 0.814 97 E CB -0.071 29.662 29.700 0.054 0.000 0.762 97 E HN 0.386 nan 8.360 nan 0.000 0.460 98 A N 1.674 124.548 122.820 0.090 0.000 1.972 98 A HA -0.192 4.128 4.320 0.000 0.000 0.219 98 A C 2.013 179.695 177.584 0.164 0.000 1.169 98 A CA 1.120 53.233 52.037 0.127 0.000 0.635 98 A CB -0.408 18.628 19.000 0.061 0.000 0.810 98 A HN 0.079 nan 8.150 nan 0.000 0.446 99 R N -0.602 119.965 120.500 0.112 0.000 2.159 99 R HA -0.094 4.247 4.340 0.000 0.000 0.237 99 R C 1.400 177.760 176.300 0.100 0.000 1.131 99 R CA 1.661 57.817 56.100 0.094 0.000 0.982 99 R CB -0.332 30.006 30.300 0.063 0.000 0.868 99 R HN 0.715 nan 8.270 nan 0.000 0.453 100 T N -4.057 110.573 114.554 0.125 0.000 3.132 100 T HA 0.048 4.398 4.350 0.000 0.000 0.274 100 T C 0.066 174.839 174.700 0.121 0.000 1.011 100 T CA -0.663 61.494 62.100 0.096 0.000 0.899 100 T CB 0.006 68.917 68.868 0.071 0.000 1.089 100 T HN 0.251 nan 8.240 nan 0.000 0.543 101 W N 2.969 124.276 121.300 0.012 0.000 2.181 101 W HA 0.373 5.033 4.660 0.000 0.000 0.335 101 W C -0.905 175.618 176.519 0.006 0.000 1.310 101 W CA -0.384 56.967 57.345 0.010 0.000 1.226 101 W CB 0.482 29.951 29.460 0.015 0.000 1.155 101 W HN 0.111 nan 8.180 nan 0.000 0.565 102 R N 6.496 126.232 120.500 -1.274 0.000 2.476 102 R HA 0.332 4.672 4.340 0.000 0.000 0.305 102 R C -2.199 173.371 176.300 -1.217 0.000 0.965 102 R CA -1.735 53.823 56.100 -0.904 0.000 0.867 102 R CB 1.975 31.955 30.300 -0.533 0.000 1.176 102 R HN 0.252 nan 8.270 nan 0.000 0.447 103 P HA 0.068 nan 4.420 nan 0.000 0.274 103 P C -0.987 176.183 177.300 -0.217 0.000 1.246 103 P CA -0.525 62.433 63.100 -0.238 0.000 0.795 103 P CB 0.712 32.392 31.700 -0.033 0.000 1.006 104 N N 0.610 119.246 118.700 -0.107 0.000 2.462 104 N HA 0.263 5.003 4.740 0.000 0.000 0.242 104 N C -0.764 174.681 175.510 -0.109 0.000 1.010 104 N CA -0.238 52.752 53.050 -0.099 0.000 0.939 104 N CB 0.905 39.368 38.487 -0.041 0.000 1.127 104 N HN 0.123 nan 8.380 nan 0.000 0.509 105 V N 1.098 120.919 119.914 -0.154 0.000 2.495 105 V HA 0.717 4.837 4.120 0.000 0.000 0.298 105 V C -0.007 175.889 176.094 -0.330 0.000 1.031 105 V CA -0.965 61.180 62.300 -0.259 0.000 0.871 105 V CB 1.514 33.141 31.823 -0.328 0.000 0.988 105 V HN 0.675 nan 8.190 nan 0.000 0.432 106 A N 4.359 126.969 122.820 -0.349 0.000 2.331 106 A HA 0.871 5.191 4.320 0.000 0.000 0.320 106 A C -1.417 175.853 177.584 -0.523 0.000 1.138 106 A CA -0.433 51.364 52.037 -0.399 0.000 0.790 106 A CB 0.793 19.620 19.000 -0.289 0.000 1.206 106 A HN 0.692 nan 8.150 nan 0.000 0.470 107 Y N 0.469 120.562 120.300 -0.345 0.000 2.457 107 Y HA 0.716 5.266 4.550 0.000 0.000 0.333 107 Y C -0.446 175.138 175.900 -0.527 0.000 1.119 107 Y CA -0.399 57.584 58.100 -0.194 0.000 1.143 107 Y CB 1.605 39.988 38.460 -0.129 0.000 1.230 107 Y HN 0.589 nan 8.280 nan 0.000 0.469 108 F N -0.258 119.771 119.950 0.131 0.000 2.588 108 F HA 0.768 5.295 4.527 0.000 0.000 0.314 108 F C 0.191 176.023 175.800 0.054 0.000 1.069 108 F CA -0.811 57.199 58.000 0.016 0.000 0.931 108 F CB 1.672 40.616 39.000 -0.093 0.000 1.260 108 F HN 0.510 nan 8.300 nan 0.000 0.465 109 E N 0.092 120.414 120.200 0.204 0.000 2.450 109 E HA 0.734 5.085 4.350 0.000 0.000 0.272 109 E C 0.407 177.081 176.600 0.125 0.000 0.967 109 E CA -0.880 55.602 56.400 0.137 0.000 0.818 109 E CB 0.704 nan 29.700 nan 0.000 1.401 109 E HN 1.522 nan 8.360 nan 0.000 0.450 110 G N 0.336 109.189 108.800 0.088 0.000 2.661 110 G HA2 -0.326 3.635 3.960 0.000 0.000 0.327 110 G HA3 -0.326 3.635 3.960 0.000 0.000 0.327 110 G C 0.431 175.382 174.900 0.084 0.000 1.320 110 G CA 1.143 46.288 45.100 0.075 0.000 0.997 110 G HN 1.491 nan 8.290 nan 0.000 0.543 111 D N 1.318 121.771 120.400 0.088 0.000 2.563 111 D HA 0.365 5.006 4.640 0.000 0.000 0.222 111 D C 0.826 177.209 176.300 0.139 0.000 1.145 111 D CA 0.175 54.231 54.000 0.093 0.000 1.001 111 D CB -0.987 39.860 40.800 0.078 0.000 1.049 111 D HN 0.470 nan 8.370 nan 0.000 0.515 112 N N 1.992 120.778 118.700 0.144 0.000 2.721 112 N HA -0.215 4.526 4.740 0.000 0.000 0.249 112 N C -1.014 174.723 175.510 0.378 0.000 1.072 112 N CA 0.694 53.865 53.050 0.203 0.000 0.710 112 N CB -1.117 37.497 38.487 0.211 0.000 0.993 112 N HN 0.708 nan 8.380 nan 0.000 0.547 113 E N 0.098 120.470 120.200 0.286 0.000 2.223 113 E HA 0.162 4.512 4.350 0.000 0.000 0.282 113 E C 0.657 177.319 176.600 0.104 0.000 1.046 113 E CA -0.238 56.287 56.400 0.208 0.000 0.857 113 E CB 0.994 30.767 29.700 0.122 0.000 1.055 113 E HN 0.265 nan 8.360 nan 0.000 0.409 114 M N 3.287 122.859 119.600 -0.046 0.000 2.217 114 M HA 0.114 4.594 4.480 0.000 0.000 0.354 114 M C -0.172 175.978 176.300 -0.249 0.000 1.225 114 M CA 0.029 55.039 55.300 -0.483 0.000 1.137 114 M CB 0.507 32.836 32.600 -0.450 0.000 1.576 114 M HN 0.309 nan 8.290 nan 0.000 0.461 115 K N 0.000 120.236 120.400 -0.273 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 115 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543