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 3og0_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N 1.085 121.661 120.570 0.009 0.000 2.181 2 I HA -0.239 3.931 4.170 -0.000 0.000 0.247 2 I C 0.473 176.595 176.117 0.009 0.000 1.081 2 I CA 1.642 62.947 61.300 0.008 0.000 1.340 2 I CB -0.712 37.293 38.000 0.009 0.000 1.036 2 I HN 0.622 nan 8.210 nan 0.000 0.417 3 R N 0.807 121.313 120.500 0.010 0.000 2.512 3 R HA 0.199 4.539 4.340 -0.000 0.000 0.291 3 R C -0.391 175.917 176.300 0.012 0.000 1.097 3 R CA -0.762 55.344 56.100 0.011 0.000 0.940 3 R CB 1.863 32.170 30.300 0.011 0.000 1.198 3 R HN 0.013 nan 8.270 nan 0.000 0.429 4 E N 3.150 123.357 120.200 0.011 0.000 3.056 4 E HA -0.199 4.151 4.350 -0.000 0.000 0.264 4 E C 0.858 177.467 176.600 0.015 0.000 0.899 4 E CA 0.873 57.280 56.400 0.012 0.000 0.966 4 E CB 0.452 30.159 29.700 0.011 0.000 0.913 4 E HN 0.683 nan 8.360 nan 0.000 0.522 5 E N 4.220 124.430 120.200 0.016 0.000 2.267 5 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 5 E C 1.303 177.914 176.600 0.019 0.000 0.998 5 E CA 1.050 57.462 56.400 0.020 0.000 0.830 5 E CB -0.111 29.601 29.700 0.020 0.000 0.751 5 E HN 0.366 nan 8.360 nan 0.000 0.491 6 R N 0.496 121.006 120.500 0.016 0.000 2.117 6 R HA -0.080 4.260 4.340 -0.000 0.000 0.243 6 R C 2.448 178.758 176.300 0.017 0.000 1.143 6 R CA 1.522 57.631 56.100 0.015 0.000 0.968 6 R CB -0.427 29.881 30.300 0.012 0.000 0.863 6 R HN 0.277 nan 8.270 nan 0.000 0.444 7 L N 0.494 121.728 121.223 0.017 0.000 2.375 7 L HA 0.051 4.391 4.340 -0.000 0.000 0.215 7 L C 1.610 178.493 176.870 0.021 0.000 1.108 7 L CA 0.370 55.220 54.840 0.018 0.000 0.830 7 L CB 0.164 42.232 42.059 0.015 0.000 0.959 7 L HN 0.177 nan 8.230 nan 0.000 0.457 8 L N 1.062 122.300 121.223 0.024 0.000 2.700 8 L HA -0.106 4.234 4.340 -0.000 0.000 0.240 8 L C 1.233 178.125 176.870 0.036 0.000 1.162 8 L CA 0.353 55.211 54.840 0.030 0.000 0.874 8 L CB -0.336 41.742 42.059 0.033 0.000 1.001 8 L HN 0.211 nan 8.230 nan 0.000 0.447 9 K N 0.452 120.871 120.400 0.032 0.000 3.192 9 K HA 0.071 4.391 4.320 -0.000 0.000 0.269 9 K C 0.734 177.355 176.600 0.034 0.000 1.270 9 K CA 0.150 56.457 56.287 0.035 0.000 1.249 9 K CB -0.418 32.099 32.500 0.028 0.000 1.528 9 K HN 0.163 nan 8.250 nan 0.000 0.360 10 V N -1.663 118.273 119.914 0.037 0.000 2.484 10 V HA 0.126 4.246 4.120 -0.000 0.000 0.236 10 V C 0.855 176.973 176.094 0.040 0.000 1.062 10 V CA -0.310 62.010 62.300 0.035 0.000 1.081 10 V CB -0.741 31.100 31.823 0.030 0.000 0.751 10 V HN 0.153 nan 8.190 nan 0.000 0.484 11 L N 0.843 122.091 121.223 0.042 0.000 2.586 11 L HA 0.025 4.365 4.340 -0.000 0.000 0.307 11 L C 1.554 178.456 176.870 0.052 0.000 1.274 11 L CA 1.327 56.195 54.840 0.046 0.000 0.857 11 L CB -0.525 41.562 42.059 0.046 0.000 1.099 11 L HN 0.354 nan 8.230 nan 0.000 0.525 12 R N 0.477 121.009 120.500 0.053 0.000 2.492 12 R HA 0.646 4.986 4.340 -0.000 0.000 0.219 12 R C -0.499 175.825 176.300 0.040 0.000 0.886 12 R CA 0.552 56.678 56.100 0.044 0.000 1.003 12 R CB 0.724 31.047 30.300 0.038 0.000 1.345 12 R HN 0.782 nan 8.270 nan 0.000 0.631 13 A N -0.139 122.712 122.820 0.050 0.000 2.566 13 A HA 0.496 4.816 4.320 -0.000 0.000 0.290 13 A C -2.614 175.012 177.584 0.070 0.000 1.071 13 A CA -1.201 50.866 52.037 0.050 0.000 0.658 13 A CB 0.924 19.935 19.000 0.019 0.000 1.285 13 A HN -0.107 nan 8.150 nan 0.000 0.427 14 P HA 0.231 nan 4.420 nan 0.000 0.196 14 P C 0.619 178.022 177.300 0.173 0.000 1.166 14 P CA 2.134 65.288 63.100 0.091 0.000 0.854 14 P CB 0.633 32.380 31.700 0.079 0.000 0.701 15 H N -3.749 115.314 119.070 -0.012 0.000 1.795 15 H HA -0.049 4.507 4.556 -0.000 0.000 0.115 15 H C -0.491 174.828 175.328 -0.016 0.000 1.251 15 H CA 0.783 56.818 56.048 -0.022 0.000 0.413 15 H CB -0.570 29.209 29.762 0.028 0.000 0.313 15 H HN -0.148 nan 8.280 nan 0.000 0.206 16 V N 1.701 121.654 119.914 0.065 0.000 5.842 16 V HA -0.124 3.996 4.120 -0.000 0.000 0.251 16 V C -0.896 175.182 176.094 -0.027 0.000 0.667 16 V CA 1.490 63.794 62.300 0.007 0.000 0.844 16 V CB -1.808 30.000 31.823 -0.024 0.000 0.924 16 V HN 0.579 nan 8.190 nan 0.000 0.443 17 S N 3.674 119.412 115.700 0.063 0.000 2.446 17 S HA 0.492 4.962 4.470 -0.000 0.000 0.230 17 S C 0.311 174.979 174.600 0.112 0.000 1.051 17 S CA -0.399 57.846 58.200 0.075 0.000 1.113 17 S CB 1.591 64.852 63.200 0.102 0.000 1.184 17 S HN 0.939 nan 8.310 nan 0.000 0.435 18 E N 1.754 121.992 120.200 0.065 0.000 3.556 18 E HA -0.264 4.086 4.350 -0.000 0.000 0.346 18 E C -0.503 176.138 176.600 0.067 0.000 1.552 18 E CA 0.704 57.141 56.400 0.061 0.000 1.969 18 E CB -0.781 28.958 29.700 0.066 0.000 1.833 18 E HN 0.395 nan 8.360 nan 0.000 0.447 19 K N 2.693 123.139 120.400 0.077 0.000 1.981 19 K HA 0.307 4.627 4.320 -0.000 0.000 0.220 19 K C 0.405 177.062 176.600 0.094 0.000 1.176 19 K CA 0.993 57.328 56.287 0.081 0.000 1.181 19 K CB -0.545 32.010 32.500 0.091 0.000 1.218 19 K HN 0.553 nan 8.250 nan 0.000 0.260 20 A N 0.144 122.972 122.820 0.014 0.000 2.166 20 A HA -0.068 4.252 4.320 -0.000 0.000 0.178 20 A C 0.665 178.147 177.584 -0.169 0.000 2.314 20 A CA 0.320 52.271 52.037 -0.143 0.000 1.535 20 A CB -0.218 18.751 19.000 -0.051 0.000 1.347 20 A HN 0.386 nan 8.150 nan 0.000 0.351 21 S N -0.069 115.605 115.700 -0.044 0.000 3.082 21 S HA 0.369 4.839 4.470 -0.000 0.000 0.253 21 S C 0.730 175.327 174.600 -0.006 0.000 0.961 21 S CA 0.986 59.167 58.200 -0.031 0.000 1.129 21 S CB -0.398 62.807 63.200 0.009 0.000 1.083 21 S HN 1.240 nan 8.310 nan 0.000 0.605 22 T N -0.777 113.777 114.554 -0.000 0.000 1.944 22 T HA 0.699 5.049 4.350 -0.000 0.000 0.177 22 T C 1.947 176.651 174.700 0.006 0.000 0.694 22 T CA 0.515 62.620 62.100 0.009 0.000 1.337 22 T CB -0.688 68.192 68.868 0.020 0.000 3.196 22 T HN 0.334 nan 8.240 nan 0.000 0.405 23 A N 1.393 124.222 122.820 0.015 0.000 1.927 23 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 23 A C 2.568 180.160 177.584 0.013 0.000 1.185 23 A CA 2.459 54.506 52.037 0.016 0.000 0.639 23 A CB -1.182 17.832 19.000 0.023 0.000 0.820 23 A HN 0.647 nan 8.150 nan 0.000 0.451 24 M N -1.406 118.200 119.600 0.010 0.000 2.098 24 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 24 M C 2.141 178.428 176.300 -0.020 0.000 1.072 24 M CA 1.927 57.229 55.300 0.003 0.000 1.133 24 M CB -1.254 31.344 32.600 -0.003 0.000 1.344 24 M HN 0.647 nan 8.290 nan 0.000 0.414 25 E N 1.167 121.344 120.200 -0.038 0.000 2.070 25 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 25 E C 1.957 178.550 176.600 -0.012 0.000 1.004 25 E CA 1.985 58.364 56.400 -0.035 0.000 0.805 25 E CB -0.266 29.415 29.700 -0.032 0.000 0.744 25 E HN 0.370 nan 8.360 nan 0.000 0.451 26 K N -0.133 120.265 120.400 -0.003 0.000 2.044 26 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 26 K C 2.372 178.975 176.600 0.005 0.000 1.049 26 K CA 1.669 57.958 56.287 0.004 0.000 0.927 26 K CB -0.512 31.991 32.500 0.006 0.000 0.713 26 K HN 0.182 nan 8.250 nan 0.000 0.443 27 S N 0.542 116.245 115.700 0.006 0.000 2.343 27 S HA -0.131 4.339 4.470 -0.000 0.000 0.219 27 S C 0.439 175.044 174.600 0.007 0.000 1.033 27 S CA 1.596 59.801 58.200 0.009 0.000 1.014 27 S CB -0.293 62.914 63.200 0.013 0.000 0.915 27 S HN 0.628 nan 8.310 nan 0.000 0.435 28 N N -1.336 117.365 118.700 0.002 0.000 3.465 28 N HA 0.148 4.888 4.740 -0.000 0.000 0.244 28 N C -0.743 174.757 175.510 -0.016 0.000 1.454 28 N CA 0.261 53.311 53.050 -0.001 0.000 0.865 28 N CB 0.225 38.716 38.487 0.007 0.000 1.439 28 N HN 0.264 nan 8.380 nan 0.000 0.480 29 T N -0.821 113.722 114.554 -0.019 0.000 0.541 29 T HA -0.154 4.196 4.350 -0.000 0.000 0.774 29 T C -0.968 173.680 174.700 -0.086 0.000 0.992 29 T CA 0.429 62.503 62.100 -0.045 0.000 4.077 29 T CB -0.434 68.414 68.868 -0.033 0.000 2.303 29 T HN 0.980 nan 8.240 nan 0.000 0.398 30 I N 4.600 125.102 120.570 -0.113 0.000 2.608 30 I HA 0.744 4.914 4.170 -0.000 0.000 0.295 30 I C -0.192 175.810 176.117 -0.191 0.000 1.049 30 I CA -0.585 60.633 61.300 -0.136 0.000 1.063 30 I CB 1.957 39.903 38.000 -0.090 0.000 1.248 30 I HN 0.874 nan 8.210 nan 0.000 0.424 31 V N 6.836 126.615 119.914 -0.226 0.000 2.617 31 V HA 0.891 5.011 4.120 -0.000 0.000 0.298 31 V C -0.712 175.335 176.094 -0.078 0.000 1.048 31 V CA -0.517 61.650 62.300 -0.221 0.000 0.964 31 V CB 1.150 32.759 31.823 -0.356 0.000 1.004 31 V HN 0.933 nan 8.190 nan 0.000 0.466 32 L N -0.207 120.997 121.223 -0.032 0.000 2.731 32 L HA 0.642 4.982 4.340 -0.000 0.000 0.256 32 L C -0.542 176.366 176.870 0.064 0.000 0.947 32 L CA -1.278 53.577 54.840 0.025 0.000 0.914 32 L CB 1.587 43.640 42.059 -0.010 0.000 1.470 32 L HN 0.680 nan 8.230 nan 0.000 0.421 33 K N 0.628 121.097 120.400 0.115 0.000 2.606 33 K HA 0.182 4.502 4.320 -0.000 0.000 0.279 33 K C 0.063 176.715 176.600 0.088 0.000 0.961 33 K CA 1.096 57.472 56.287 0.148 0.000 1.002 33 K CB 0.564 33.135 32.500 0.119 0.000 0.871 33 K HN 0.551 nan 8.250 nan 0.000 0.508 34 V N 1.981 121.950 119.914 0.092 0.000 3.329 34 V HA 0.365 4.485 4.120 -0.000 0.000 0.317 34 V C -0.340 175.787 176.094 0.055 0.000 1.495 34 V CA 0.168 62.500 62.300 0.053 0.000 1.105 34 V CB -0.747 31.096 31.823 0.034 0.000 0.985 34 V HN 1.080 nan 8.190 nan 0.000 0.475 35 A N 0.780 123.646 122.820 0.076 0.000 2.974 35 A HA -0.169 4.151 4.320 -0.000 0.000 0.664 35 A C 0.981 178.603 177.584 0.064 0.000 0.453 35 A CA 0.819 52.895 52.037 0.067 0.000 0.176 35 A CB -0.895 18.133 19.000 0.047 0.000 3.841 35 A HN 0.277 nan 8.150 nan 0.000 0.538 36 K N -0.904 119.530 120.400 0.056 0.000 2.044 36 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 36 K C 1.295 177.914 176.600 0.031 0.000 1.049 36 K CA 1.529 57.845 56.287 0.048 0.000 0.945 36 K CB -0.226 32.301 32.500 0.046 0.000 0.724 36 K HN 0.658 nan 8.250 nan 0.000 0.440 37 D N 0.685 121.101 120.400 0.027 0.000 2.133 37 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 37 D C 0.861 177.170 176.300 0.015 0.000 0.997 37 D CA 1.298 55.309 54.000 0.019 0.000 0.840 37 D CB -0.365 40.445 40.800 0.018 0.000 0.947 37 D HN 0.437 nan 8.370 nan 0.000 0.452 38 A N -1.472 121.359 122.820 0.018 0.000 6.500 38 A HA -0.143 4.177 4.320 -0.000 0.000 0.250 38 A C 1.191 178.780 177.584 0.007 0.000 2.143 38 A CA 2.459 54.503 52.037 0.013 0.000 0.705 38 A CB -1.350 17.653 19.000 0.006 0.000 1.015 38 A HN 0.613 nan 8.150 nan 0.000 0.374 39 T N -2.870 111.685 114.554 0.003 0.000 3.720 39 T HA 0.045 4.395 4.350 -0.000 0.000 0.314 39 T C 0.909 175.608 174.700 -0.002 0.000 0.936 39 T CA 1.651 63.752 62.100 0.001 0.000 1.085 39 T CB -1.418 67.452 68.868 0.004 0.000 1.057 39 T HN 2.404 nan 8.240 nan 0.000 0.707 40 K N -0.221 120.177 120.400 -0.002 0.000 3.564 40 K HA -0.268 4.052 4.320 -0.000 0.000 0.278 40 K C 1.288 177.885 176.600 -0.004 0.000 1.048 40 K CA 1.773 58.058 56.287 -0.005 0.000 1.109 40 K CB -1.734 30.761 32.500 -0.009 0.000 1.405 40 K HN 0.667 nan 8.250 nan 0.000 0.452 41 A N 0.242 123.061 122.820 -0.002 0.000 2.147 41 A HA 0.058 4.378 4.320 -0.000 0.000 0.211 41 A C 1.286 178.872 177.584 0.002 0.000 1.160 41 A CA 0.919 52.956 52.037 -0.000 0.000 0.781 41 A CB 0.005 19.005 19.000 -0.000 0.000 0.842 41 A HN 0.516 nan 8.150 nan 0.000 0.475 42 E N -0.804 119.398 120.200 0.003 0.000 2.481 42 E HA 0.233 4.583 4.350 -0.000 0.000 0.198 42 E C 1.396 177.999 176.600 0.005 0.000 1.027 42 E CA -0.112 56.292 56.400 0.006 0.000 0.900 42 E CB 0.258 29.963 29.700 0.009 0.000 0.993 42 E HN 0.660 nan 8.360 nan 0.000 0.482 43 I N 1.210 121.779 120.570 -0.001 0.000 2.480 43 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 43 I C 2.300 178.408 176.117 -0.016 0.000 1.124 43 I CA 0.829 62.123 61.300 -0.010 0.000 1.444 43 I CB 0.195 38.187 38.000 -0.014 0.000 1.098 43 I HN -0.071 nan 8.210 nan 0.000 0.428 44 K N 1.226 121.620 120.400 -0.009 0.000 2.147 44 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 44 K C 1.825 178.426 176.600 0.003 0.000 1.049 44 K CA 1.520 57.803 56.287 -0.006 0.000 0.936 44 K CB -0.046 32.453 32.500 -0.001 0.000 0.722 44 K HN 0.410 nan 8.250 nan 0.000 0.446 45 A N 0.352 123.176 122.820 0.008 0.000 2.123 45 A HA 0.158 4.478 4.320 -0.000 0.000 0.214 45 A C 1.890 179.489 177.584 0.026 0.000 1.152 45 A CA 0.943 52.990 52.037 0.017 0.000 0.728 45 A CB -0.146 18.863 19.000 0.015 0.000 0.814 45 A HN 0.375 nan 8.150 nan 0.000 0.464 46 A N -0.282 122.549 122.820 0.019 0.000 2.252 46 A HA 0.346 4.666 4.320 -0.000 0.000 0.207 46 A C 1.302 178.912 177.584 0.044 0.000 1.194 46 A CA 1.265 53.321 52.037 0.032 0.000 0.809 46 A CB -0.570 18.438 19.000 0.014 0.000 0.814 46 A HN 1.245 nan 8.150 nan 0.000 0.482 47 V N -5.854 114.080 119.914 0.035 0.000 3.544 47 V HA 0.145 4.265 4.120 -0.000 0.000 0.298 47 V C 1.135 177.266 176.094 0.062 0.000 1.580 47 V CA 0.017 62.352 62.300 0.059 0.000 1.122 47 V CB -0.477 31.327 31.823 -0.032 0.000 0.951 47 V HN 0.192 nan 8.190 nan 0.000 0.448 48 Q N 1.335 121.161 119.800 0.045 0.000 2.016 48 Q HA 0.003 4.343 4.340 -0.000 0.000 0.200 48 Q C 1.763 177.791 176.000 0.047 0.000 0.978 48 Q CA 1.833 57.658 55.803 0.038 0.000 0.833 48 Q CB 0.015 28.770 28.738 0.027 0.000 0.895 48 Q HN 0.595 nan 8.270 nan 0.000 0.427 49 K N 0.350 120.781 120.400 0.051 0.000 2.057 49 K HA 0.135 4.455 4.320 -0.000 0.000 0.209 49 K C 1.492 178.134 176.600 0.070 0.000 1.028 49 K CA -0.179 56.138 56.287 0.049 0.000 0.950 49 K CB -0.791 31.733 32.500 0.039 0.000 0.784 49 K HN 0.123 nan 8.250 nan 0.000 0.448 50 L N 0.964 122.242 121.223 0.091 0.000 2.483 50 L HA -0.095 4.245 4.340 -0.000 0.000 0.277 50 L C -0.144 176.866 176.870 0.233 0.000 1.248 50 L CA 0.291 55.207 54.840 0.127 0.000 0.825 50 L CB -0.042 42.112 42.059 0.160 0.000 1.096 50 L HN 0.376 nan 8.230 nan 0.000 0.512 51 F N 2.260 122.213 119.950 0.005 0.000 3.039 51 F HA -0.308 4.219 4.527 -0.000 0.000 0.287 51 F C 1.167 176.970 175.800 0.004 0.000 0.956 51 F CA 0.919 58.922 58.000 0.005 0.000 0.971 51 F CB -1.131 37.873 39.000 0.006 0.000 0.943 51 F HN 0.767 nan 8.300 nan 0.000 0.766 52 E N -2.499 117.749 120.200 0.080 0.000 3.418 52 E HA -0.343 4.007 4.350 -0.000 0.000 0.455 52 E C 1.290 177.934 176.600 0.074 0.000 1.600 52 E CA 1.952 58.385 56.400 0.056 0.000 1.186 52 E CB -1.512 28.210 29.700 0.037 0.000 1.319 52 E HN 0.575 nan 8.360 nan 0.000 0.429 53 V N 1.046 121.006 119.914 0.077 0.000 3.857 53 V HA 0.310 4.430 4.120 -0.000 0.000 0.275 53 V C 0.934 177.069 176.094 0.068 0.000 0.992 53 V CA 0.575 62.912 62.300 0.061 0.000 0.998 53 V CB 0.505 32.359 31.823 0.051 0.000 1.234 53 V HN 0.619 nan 8.190 nan 0.000 0.438 54 E N -0.629 119.598 120.200 0.045 0.000 2.433 54 E HA 0.740 5.090 4.350 -0.000 0.000 0.264 54 E C -1.163 175.449 176.600 0.019 0.000 0.960 54 E CA -0.827 55.592 56.400 0.033 0.000 0.866 54 E CB 1.826 31.542 29.700 0.027 0.000 1.615 54 E HN 0.730 nan 8.360 nan 0.000 0.442 55 V N -0.169 119.750 119.914 0.009 0.000 3.130 55 V HA 0.230 4.350 4.120 -0.000 0.000 0.310 55 V C 0.094 176.191 176.094 0.005 0.000 1.158 55 V CA -0.337 61.965 62.300 0.004 0.000 1.029 55 V CB 1.932 33.750 31.823 -0.007 0.000 1.057 55 V HN 0.731 nan 8.190 nan 0.000 0.436 56 E N 2.284 122.488 120.200 0.005 0.000 1.987 56 E HA 0.093 4.443 4.350 -0.000 0.000 0.198 56 E C -0.035 176.567 176.600 0.003 0.000 0.968 56 E CA 1.489 57.892 56.400 0.005 0.000 0.867 56 E CB -0.079 29.625 29.700 0.006 0.000 0.819 56 E HN 0.456 nan 8.360 nan 0.000 0.516 57 V N 0.818 120.735 119.914 0.004 0.000 2.656 57 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 57 V C -0.799 175.299 176.094 0.006 0.000 1.051 57 V CA -0.945 61.356 62.300 0.002 0.000 0.893 57 V CB 1.912 33.735 31.823 0.000 0.000 0.999 57 V HN 0.162 nan 8.190 nan 0.000 0.426 58 V N 6.165 126.081 119.914 0.004 0.000 2.863 58 V HA 0.650 4.770 4.120 -0.000 0.000 0.307 58 V C -0.368 175.733 176.094 0.012 0.000 1.061 58 V CA -0.448 61.859 62.300 0.013 0.000 1.024 58 V CB 1.996 33.823 31.823 0.006 0.000 1.049 58 V HN 0.987 nan 8.190 nan 0.000 0.471 59 N N 3.078 121.795 118.700 0.028 0.000 2.617 59 N HA 0.328 5.068 4.740 -0.000 0.000 0.263 59 N C -0.266 175.235 175.510 -0.015 0.000 1.074 59 N CA -0.263 52.783 53.050 -0.006 0.000 0.841 59 N CB 1.739 40.210 38.487 -0.027 0.000 1.221 59 N HN 0.906 nan 8.380 nan 0.000 0.529 60 T N -0.721 113.817 114.554 -0.027 0.000 2.891 60 T HA 0.823 5.173 4.350 -0.000 0.000 0.294 60 T C 0.143 174.786 174.700 -0.095 0.000 1.065 60 T CA -0.536 61.545 62.100 -0.031 0.000 0.936 60 T CB 0.825 69.682 68.868 -0.019 0.000 1.415 60 T HN 0.360 nan 8.240 nan 0.000 0.572 61 L N -2.663 118.499 121.223 -0.101 0.000 3.355 61 L HA 0.621 4.961 4.340 -0.000 0.000 0.251 61 L C -1.221 175.543 176.870 -0.177 0.000 0.980 61 L CA -1.116 53.637 54.840 -0.145 0.000 1.051 61 L CB 0.302 42.244 42.059 -0.195 0.000 1.710 61 L HN 0.564 nan 8.230 nan 0.000 0.469 62 V N 1.801 121.606 119.914 -0.181 0.000 3.134 62 V HA 0.939 5.059 4.120 -0.000 0.000 0.313 62 V C 0.315 176.213 176.094 -0.327 0.000 1.069 62 V CA 0.091 62.250 62.300 -0.235 0.000 1.048 62 V CB 1.644 33.374 31.823 -0.154 0.000 1.119 62 V HN 1.173 nan 8.190 nan 0.000 0.461 63 V N -0.394 119.251 119.914 -0.450 0.000 3.159 63 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 63 V C -1.251 174.666 176.094 -0.296 0.000 1.190 63 V CA -1.199 60.838 62.300 -0.438 0.000 1.037 63 V CB 2.294 33.688 31.823 -0.715 0.000 1.060 63 V HN 0.729 nan 8.190 nan 0.000 0.437 64 K N 1.495 121.807 120.400 -0.147 0.000 2.221 64 K HA 0.767 5.087 4.320 -0.000 0.000 0.258 64 K C 0.189 176.825 176.600 0.061 0.000 0.944 64 K CA 0.301 56.569 56.287 -0.031 0.000 0.823 64 K CB 1.772 34.262 32.500 -0.017 0.000 1.113 64 K HN 1.226 nan 8.250 nan 0.000 0.431 65 G N 2.272 111.155 108.800 0.139 0.000 2.432 65 G HA2 0.158 4.118 3.960 -0.000 0.000 0.257 65 G HA3 0.158 4.118 3.960 -0.000 0.000 0.257 65 G C -0.395 174.571 174.900 0.111 0.000 1.238 65 G CA -0.529 44.683 45.100 0.186 0.000 0.838 65 G HN 0.445 nan 8.290 nan 0.000 0.547 66 K N -0.399 120.064 120.400 0.105 0.000 2.159 66 K HA 0.399 4.719 4.320 -0.000 0.000 0.242 66 K C -0.226 176.411 176.600 0.062 0.000 1.043 66 K CA -0.298 56.032 56.287 0.072 0.000 0.856 66 K CB 1.091 33.631 32.500 0.067 0.000 1.072 66 K HN 0.295 nan 8.250 nan 0.000 0.514 67 V N -0.129 119.815 119.914 0.048 0.000 2.971 67 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 67 V C -1.015 175.103 176.094 0.041 0.000 1.130 67 V CA -0.288 62.038 62.300 0.044 0.000 0.964 67 V CB 1.835 33.680 31.823 0.037 0.000 1.029 67 V HN 0.873 nan 8.190 nan 0.000 0.427 68 K N 2.136 122.563 120.400 0.045 0.000 1.689 68 K HA 0.509 4.829 4.320 -0.000 0.000 0.264 68 K C -0.931 175.708 176.600 0.066 0.000 0.619 68 K CA -0.473 55.842 56.287 0.047 0.000 0.383 68 K CB 0.515 33.038 32.500 0.039 0.000 2.089 68 K HN 0.935 nan 8.250 nan 0.000 0.708 69 R N 1.381 121.919 120.500 0.064 0.000 3.286 69 R HA -0.170 4.170 4.340 -0.000 0.000 0.524 69 R C -0.840 175.555 176.300 0.158 0.000 0.855 69 R CA 1.549 57.702 56.100 0.088 0.000 1.580 69 R CB -1.582 28.791 30.300 0.121 0.000 2.083 69 R HN 0.731 nan 8.270 nan 0.000 0.541 70 H N -1.079 117.995 119.070 0.007 0.000 1.461 70 H HA -0.204 4.352 4.556 -0.000 0.000 0.092 70 H C 0.791 176.122 175.328 0.006 0.000 1.699 70 H CA 1.787 57.839 56.048 0.006 0.000 1.897 70 H CB -1.107 28.659 29.762 0.006 0.000 2.252 70 H HN 0.918 nan 8.280 nan 0.000 0.960 71 G N -0.587 108.319 108.800 0.175 0.000 2.560 71 G HA2 0.069 4.029 3.960 -0.000 0.000 0.212 71 G HA3 0.069 4.029 3.960 -0.000 0.000 0.212 71 G C 0.862 175.811 174.900 0.080 0.000 2.038 71 G CA 0.567 45.722 45.100 0.092 0.000 0.728 71 G HN 0.491 nan 8.290 nan 0.000 0.784 72 Q N 0.246 120.087 119.800 0.068 0.000 2.167 72 Q HA 0.158 4.498 4.340 -0.000 0.000 0.202 72 Q C 1.531 177.544 176.000 0.020 0.000 0.970 72 Q CA 0.683 56.509 55.803 0.039 0.000 0.855 72 Q CB 0.002 28.758 28.738 0.030 0.000 0.911 72 Q HN 0.071 nan 8.270 nan 0.000 0.438 73 R N -0.114 120.402 120.500 0.026 0.000 2.571 73 R HA 0.583 4.923 4.340 -0.000 0.000 0.259 73 R C -0.093 176.161 176.300 -0.076 0.000 1.226 73 R CA -0.550 55.484 56.100 -0.109 0.000 1.157 73 R CB 0.313 30.403 30.300 -0.350 0.000 1.220 73 R HN 0.107 nan 8.270 nan 0.000 0.605 74 I N -2.788 117.665 120.570 -0.194 0.000 3.266 74 I HA 0.514 4.684 4.170 -0.000 0.000 0.317 74 I C -0.992 175.083 176.117 -0.069 0.000 1.352 74 I CA -0.137 61.134 61.300 -0.048 0.000 0.908 74 I CB 2.163 40.160 38.000 -0.005 0.000 1.302 74 I HN 0.696 nan 8.210 nan 0.000 0.507 75 G N 1.370 110.178 108.800 0.014 0.000 2.451 75 G HA2 0.679 4.639 3.960 -0.000 0.000 0.292 75 G HA3 0.679 4.639 3.960 -0.000 0.000 0.292 75 G C -2.127 172.796 174.900 0.038 0.000 1.427 75 G CA -0.748 44.365 45.100 0.021 0.000 0.792 75 G HN 0.616 nan 8.290 nan 0.000 0.498 76 R N -0.525 119.997 120.500 0.037 0.000 2.739 76 R HA 0.574 4.914 4.340 -0.000 0.000 0.271 76 R C -0.319 176.010 176.300 0.048 0.000 1.010 76 R CA -0.840 55.286 56.100 0.044 0.000 0.897 76 R CB 1.843 32.167 30.300 0.039 0.000 1.236 76 R HN 0.640 nan 8.270 nan 0.000 0.466 77 R N 0.383 120.918 120.500 0.058 0.000 2.541 77 R HA 0.263 4.603 4.340 -0.000 0.000 0.263 77 R C 0.148 176.497 176.300 0.082 0.000 1.112 77 R CA -0.414 55.724 56.100 0.064 0.000 1.170 77 R CB 0.868 31.209 30.300 0.068 0.000 1.167 77 R HN 0.504 nan 8.270 nan 0.000 0.582 78 S N -0.352 115.404 115.700 0.094 0.000 2.661 78 S HA 0.085 4.555 4.470 -0.000 0.000 0.265 78 S C -0.575 174.135 174.600 0.184 0.000 1.225 78 S CA -0.631 57.636 58.200 0.113 0.000 0.986 78 S CB 0.551 63.812 63.200 0.101 0.000 1.008 78 S HN 0.351 nan 8.310 nan 0.000 0.565 79 D N 1.740 122.237 120.400 0.162 0.000 2.168 79 D HA 0.412 5.052 4.640 -0.000 0.000 0.246 79 D C -0.269 176.179 176.300 0.247 0.000 1.050 79 D CA -0.225 53.875 54.000 0.167 0.000 0.857 79 D CB 0.780 41.609 40.800 0.048 0.000 1.169 79 D HN 0.572 nan 8.370 nan 0.000 0.453 80 W N 0.530 121.838 121.300 0.012 0.000 2.894 80 W HA 0.625 5.285 4.660 -0.000 0.000 0.345 80 W C -0.593 175.925 176.519 -0.002 0.000 1.152 80 W CA -1.178 56.172 57.345 0.009 0.000 1.089 80 W CB 0.666 30.138 29.460 0.020 0.000 1.454 80 W HN 0.133 nan 8.180 nan 0.000 0.589 81 K N 1.449 121.924 120.400 0.126 0.000 2.259 81 K HA 0.438 4.758 4.320 -0.000 0.000 0.249 81 K C -0.526 176.083 176.600 0.015 0.000 0.942 81 K CA -0.536 55.724 56.287 -0.046 0.000 0.816 81 K CB 2.383 34.887 32.500 0.007 0.000 1.155 81 K HN 0.434 nan 8.250 nan 0.000 0.428 82 K N 0.826 121.169 120.400 -0.094 0.000 2.288 82 K HA 0.533 4.853 4.320 -0.000 0.000 0.234 82 K C -0.092 176.540 176.600 0.054 0.000 1.037 82 K CA -0.383 55.907 56.287 0.005 0.000 0.914 82 K CB 1.725 34.209 32.500 -0.025 0.000 1.197 82 K HN 0.695 nan 8.250 nan 0.000 0.471 83 A N 0.088 122.969 122.820 0.101 0.000 2.083 83 A HA 0.211 4.531 4.320 -0.000 0.000 0.209 83 A C -0.835 176.864 177.584 0.192 0.000 1.969 83 A CA 0.276 52.362 52.037 0.081 0.000 0.933 83 A CB -0.333 18.671 19.000 0.007 0.000 1.304 83 A HN 0.706 nan 8.150 nan 0.000 0.621 84 Y N -0.980 119.291 120.300 -0.048 0.000 2.861 84 Y HA -0.170 4.380 4.550 -0.000 0.000 0.091 84 Y C 1.133 177.007 175.900 -0.043 0.000 1.957 84 Y CA 0.171 58.246 58.100 -0.041 0.000 1.092 84 Y CB -1.775 36.660 38.460 -0.042 0.000 1.742 84 Y HN 0.090 nan 8.280 nan 0.000 0.314 85 V N 1.297 121.212 119.914 0.002 0.000 2.307 85 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 85 V C 1.409 177.511 176.094 0.014 0.000 1.045 85 V CA 2.436 64.727 62.300 -0.015 0.000 1.024 85 V CB -0.513 31.270 31.823 -0.067 0.000 0.651 85 V HN 1.343 nan 8.190 nan 0.000 0.449 86 T N -1.995 112.573 114.554 0.024 0.000 3.784 86 T HA -0.224 4.126 4.350 -0.000 0.000 0.389 86 T C -0.510 174.197 174.700 0.011 0.000 0.762 86 T CA 0.377 62.495 62.100 0.029 0.000 2.079 86 T CB -2.461 66.428 68.868 0.036 0.000 1.764 86 T HN 0.399 nan 8.240 nan 0.000 0.812 87 L N 1.316 122.540 121.223 0.002 0.000 2.516 87 L HA 0.188 4.528 4.340 -0.000 0.000 0.288 87 L C 1.820 178.695 176.870 0.009 0.000 1.246 87 L CA 0.158 54.999 54.840 0.002 0.000 0.844 87 L CB 0.398 42.458 42.059 0.001 0.000 1.106 87 L HN 0.589 nan 8.230 nan 0.000 0.509 88 K N 2.216 122.623 120.400 0.011 0.000 2.005 88 K HA -0.021 4.299 4.320 -0.000 0.000 0.209 88 K C 0.870 177.477 176.600 0.012 0.000 1.033 88 K CA 1.549 57.843 56.287 0.012 0.000 1.012 88 K CB 0.056 32.565 32.500 0.014 0.000 1.106 88 K HN 0.711 nan 8.250 nan 0.000 0.452 89 E N -1.134 119.074 120.200 0.013 0.000 3.155 89 E HA 0.078 4.428 4.350 -0.000 0.000 0.208 89 E C 0.592 177.200 176.600 0.014 0.000 1.060 89 E CA -0.067 56.341 56.400 0.013 0.000 1.522 89 E CB 0.566 30.272 29.700 0.011 0.000 1.433 89 E HN 0.374 nan 8.360 nan 0.000 0.709 90 G N 3.724 112.533 108.800 0.016 0.000 2.778 90 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.287 90 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.287 90 G C 0.062 174.975 174.900 0.021 0.000 0.747 90 G CA -0.108 45.002 45.100 0.017 0.000 1.961 90 G HN 0.007 nan 8.290 nan 0.000 0.539 91 Q N 1.614 121.426 119.800 0.020 0.000 2.262 91 Q HA 0.007 4.347 4.340 -0.000 0.000 0.298 91 Q C 0.040 176.057 176.000 0.028 0.000 1.083 91 Q CA 0.575 56.392 55.803 0.024 0.000 0.962 91 Q CB 0.675 29.424 28.738 0.019 0.000 1.104 91 Q HN 0.559 nan 8.270 nan 0.000 0.376 92 N N 1.511 120.236 118.700 0.040 0.000 2.504 92 N HA 0.448 5.188 4.740 -0.000 0.000 0.115 92 N C 0.148 175.692 175.510 0.057 0.000 1.699 92 N CA -0.165 52.911 53.050 0.044 0.000 1.209 92 N CB 0.289 38.806 38.487 0.049 0.000 0.989 92 N HN 0.273 nan 8.380 nan 0.000 0.366 93 L N 0.000 121.277 121.223 0.090 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.910 54.840 0.117 0.000 0.813 93 L CB 0.000 42.072 42.059 0.022 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502