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 2c7c_1_U DATA FIRST_RESID 3 DATA SEQUENCE IRPLHDRVIV KRKEVETKSA GGIVLTGSAA AKSTRGEVLA VGNGRILENG DATA SEQUENCE EVKPLDVKVG DIVIFNDGYG VKSEKIDNEE VLIMSESDIL AIV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.111 176.117 -0.011 0.000 1.063 3 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 3 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 4 R N 3.327 123.820 120.500 -0.012 0.000 2.603 4 R HA 0.716 5.056 4.340 -0.000 0.000 0.280 4 R C -3.013 173.282 176.300 -0.009 0.000 1.185 4 R CA -1.053 55.042 56.100 -0.008 0.000 1.039 4 R CB 1.671 31.970 30.300 -0.002 0.000 1.247 4 R HN 0.732 nan 8.270 nan 0.000 0.413 5 P HA 0.073 nan 4.420 nan 0.000 0.276 5 P C -0.316 176.983 177.300 -0.002 0.000 1.230 5 P CA -0.474 62.614 63.100 -0.020 0.000 0.776 5 P CB 0.832 32.516 31.700 -0.027 0.000 0.888 6 L N 5.015 126.224 121.223 -0.022 0.000 2.873 6 L HA 0.116 4.456 4.340 -0.000 0.000 0.236 6 L C 0.135 176.967 176.870 -0.063 0.000 1.375 6 L CA 0.304 55.141 54.840 -0.004 0.000 1.239 6 L CB -2.731 39.307 42.059 -0.035 0.000 1.603 6 L HN 0.823 nan 8.230 nan 0.000 0.430 7 H N -1.195 117.865 119.070 -0.017 0.000 4.011 7 H HA -0.240 4.316 4.556 0.000 0.000 0.259 7 H C 0.720 176.038 175.328 -0.016 0.000 0.620 7 H CA 0.673 56.712 56.048 -0.015 0.000 0.737 7 H CB -1.039 28.716 29.762 -0.011 0.000 1.214 7 H HN 0.481 nan 8.280 nan 0.000 0.297 8 D N -0.388 120.039 120.400 0.045 0.000 2.527 8 D HA -0.300 4.340 4.640 -0.000 0.000 0.160 8 D C 0.106 176.377 176.300 -0.048 0.000 1.646 8 D CA 2.344 56.338 54.000 -0.010 0.000 1.652 8 D CB -0.359 40.422 40.800 -0.033 0.000 1.337 8 D HN 0.879 nan 8.370 nan 0.000 0.432 9 R N 0.120 120.570 120.500 -0.083 0.000 2.734 9 R HA 0.513 4.853 4.340 -0.000 0.000 0.266 9 R C 0.069 176.334 176.300 -0.057 0.000 1.044 9 R CA -0.091 55.961 56.100 -0.080 0.000 1.128 9 R CB 0.380 30.623 30.300 -0.094 0.000 1.010 9 R HN 0.161 nan 8.270 nan 0.000 0.461 10 V N 3.112 122.983 119.914 -0.072 0.000 2.808 10 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 10 V C 0.071 176.111 176.094 -0.090 0.000 1.099 10 V CA -0.800 61.459 62.300 -0.069 0.000 0.920 10 V CB 2.379 34.160 31.823 -0.071 0.000 1.014 10 V HN 0.561 nan 8.190 nan 0.000 0.425 11 I N 5.043 125.570 120.570 -0.072 0.000 2.354 11 I HA 0.707 4.877 4.170 -0.000 0.000 0.292 11 I C -0.216 175.857 176.117 -0.073 0.000 0.989 11 I CA -0.729 60.527 61.300 -0.074 0.000 1.188 11 I CB 1.682 39.651 38.000 -0.051 0.000 1.342 11 I HN 0.545 nan 8.210 nan 0.000 0.457 12 V N 3.393 123.252 119.914 -0.092 0.000 3.160 12 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 12 V C -0.862 175.203 176.094 -0.048 0.000 1.181 12 V CA -1.076 61.182 62.300 -0.070 0.000 1.047 12 V CB 2.161 33.926 31.823 -0.097 0.000 1.068 12 V HN 0.799 nan 8.190 nan 0.000 0.441 13 K N 1.447 121.839 120.400 -0.013 0.000 2.156 13 K HA 0.598 4.918 4.320 -0.000 0.000 0.271 13 K C -0.234 176.394 176.600 0.046 0.000 0.995 13 K CA -0.712 55.580 56.287 0.008 0.000 0.890 13 K CB 1.947 34.455 32.500 0.013 0.000 1.073 13 K HN 0.774 nan 8.250 nan 0.000 0.454 14 R N 2.455 122.996 120.500 0.070 0.000 2.491 14 R HA 0.065 4.405 4.340 -0.000 0.000 0.283 14 R C -0.245 176.116 176.300 0.100 0.000 1.072 14 R CA 0.028 56.215 56.100 0.145 0.000 1.048 14 R CB 0.669 31.066 30.300 0.163 0.000 0.983 14 R HN 0.628 nan 8.270 nan 0.000 0.450 15 K N 2.110 122.573 120.400 0.105 0.000 2.440 15 K HA 0.068 4.388 4.320 -0.000 0.000 0.252 15 K C -0.278 176.345 176.600 0.038 0.000 1.044 15 K CA -0.539 55.782 56.287 0.058 0.000 0.962 15 K CB 0.314 32.843 32.500 0.049 0.000 1.269 15 K HN 0.522 nan 8.250 nan 0.000 0.505 16 E N 0.818 121.030 120.200 0.020 0.000 2.442 16 E HA -0.021 4.329 4.350 -0.000 0.000 0.262 16 E C -0.758 175.844 176.600 0.002 0.000 1.004 16 E CA 0.067 56.473 56.400 0.011 0.000 0.928 16 E CB 0.369 30.072 29.700 0.005 0.000 0.937 16 E HN 0.108 nan 8.360 nan 0.000 0.446 17 V N 4.487 124.403 119.914 0.004 0.000 2.585 17 V HA -0.064 4.056 4.120 -0.000 0.000 0.296 17 V C 0.309 176.396 176.094 -0.011 0.000 1.035 17 V CA 0.162 62.461 62.300 -0.001 0.000 1.084 17 V CB 0.024 31.850 31.823 0.005 0.000 0.953 17 V HN 0.772 nan 8.190 nan 0.000 0.483 18 E N 2.597 122.784 120.200 -0.021 0.000 2.216 18 E HA -0.192 4.158 4.350 -0.000 0.000 0.162 18 E C 0.273 176.859 176.600 -0.023 0.000 1.642 18 E CA 0.323 56.708 56.400 -0.026 0.000 0.599 18 E CB -0.807 28.882 29.700 -0.019 0.000 1.045 18 E HN 0.853 nan 8.360 nan 0.000 0.308 19 T N 2.847 117.384 114.554 -0.028 0.000 2.474 19 T HA -0.122 4.227 4.350 -0.000 0.000 0.231 19 T C 1.202 175.892 174.700 -0.016 0.000 1.125 19 T CA 0.501 62.588 62.100 -0.022 0.000 1.828 19 T CB 0.083 68.935 68.868 -0.027 0.000 1.108 19 T HN 0.269 nan 8.240 nan 0.000 0.479 20 K N 1.694 122.087 120.400 -0.011 0.000 2.283 20 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 20 K C 2.318 178.913 176.600 -0.008 0.000 1.048 20 K CA 0.892 57.173 56.287 -0.009 0.000 0.948 20 K CB 0.079 32.576 32.500 -0.006 0.000 0.742 20 K HN 0.636 nan 8.250 nan 0.000 0.458 21 S N -0.427 115.268 115.700 -0.008 0.000 2.603 21 S HA 0.130 4.600 4.470 -0.000 0.000 0.220 21 S C 1.808 176.404 174.600 -0.008 0.000 0.967 21 S CA 0.325 58.521 58.200 -0.007 0.000 0.920 21 S CB 0.161 63.358 63.200 -0.006 0.000 0.773 21 S HN 0.210 nan 8.310 nan 0.000 0.529 22 A N 1.313 124.127 122.820 -0.011 0.000 2.248 22 A HA 0.344 4.664 4.320 -0.000 0.000 0.210 22 A C 1.972 179.550 177.584 -0.010 0.000 1.174 22 A CA 0.859 52.889 52.037 -0.012 0.000 0.750 22 A CB -1.013 17.978 19.000 -0.016 0.000 0.780 22 A HN 0.620 nan 8.150 nan 0.000 0.478 23 G N -2.103 106.692 108.800 -0.008 0.000 2.838 23 G HA2 0.404 4.364 3.960 -0.000 0.000 0.210 23 G HA3 0.404 4.364 3.960 -0.000 0.000 0.210 23 G C 1.059 175.955 174.900 -0.006 0.000 1.153 23 G CA 0.735 45.831 45.100 -0.007 0.000 0.778 23 G HN 1.487 nan 8.290 nan 0.000 0.539 24 G N 0.347 109.144 108.800 -0.005 0.000 3.050 24 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.234 24 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.234 24 G C 1.141 176.038 174.900 -0.004 0.000 1.521 24 G CA 0.082 45.179 45.100 -0.004 0.000 1.090 24 G HN 0.289 nan 8.290 nan 0.000 0.556 25 I N 1.610 122.178 120.570 -0.003 0.000 2.286 25 I HA 0.056 4.226 4.170 -0.000 0.000 0.245 25 I C 1.519 177.634 176.117 -0.003 0.000 1.104 25 I CA 0.651 61.949 61.300 -0.003 0.000 1.397 25 I CB -0.373 37.626 38.000 -0.002 0.000 1.072 25 I HN 0.176 nan 8.210 nan 0.000 0.417 26 V N 2.973 122.885 119.914 -0.003 0.000 2.637 26 V HA -0.006 4.114 4.120 -0.000 0.000 0.296 26 V C 0.186 176.278 176.094 -0.004 0.000 1.046 26 V CA -0.229 62.069 62.300 -0.003 0.000 1.066 26 V CB 1.324 33.145 31.823 -0.003 0.000 0.968 26 V HN 0.167 nan 8.190 nan 0.000 0.483 27 L N 4.898 126.119 121.223 -0.004 0.000 2.360 27 L HA 0.378 4.718 4.340 -0.000 0.000 0.276 27 L C 0.489 177.356 176.870 -0.005 0.000 1.121 27 L CA 0.509 55.347 54.840 -0.004 0.000 0.845 27 L CB 1.332 43.389 42.059 -0.003 0.000 1.143 27 L HN 0.787 nan 8.230 nan 0.000 0.452 28 T N 2.989 117.539 114.554 -0.006 0.000 2.912 28 T HA 0.602 4.952 4.350 -0.000 0.000 0.280 28 T C 0.579 175.275 174.700 -0.007 0.000 0.989 28 T CA 0.058 62.154 62.100 -0.007 0.000 0.995 28 T CB 1.325 70.188 68.868 -0.009 0.000 1.077 28 T HN 0.833 nan 8.240 nan 0.000 0.531 29 G N 0.762 109.558 108.800 -0.007 0.000 3.086 29 G HA2 0.538 4.498 3.960 -0.000 0.000 0.159 29 G HA3 0.538 4.498 3.960 -0.000 0.000 0.159 29 G C -0.513 174.383 174.900 -0.007 0.000 1.654 29 G CA -0.263 44.833 45.100 -0.006 0.000 1.078 29 G HN 0.822 nan 8.290 nan 0.000 0.558 30 S N -3.246 112.451 115.700 -0.006 0.000 2.586 30 S HA 0.498 4.968 4.470 -0.000 0.000 0.277 30 S C 0.360 174.957 174.600 -0.004 0.000 1.131 30 S CA 0.223 58.419 58.200 -0.006 0.000 0.848 30 S CB 1.347 64.545 63.200 -0.004 0.000 1.091 30 S HN 1.140 nan 8.310 nan 0.000 0.453 31 A N 1.435 124.252 122.820 -0.005 0.000 2.220 31 A HA 0.703 5.023 4.320 -0.000 0.000 0.211 31 A C 1.091 178.676 177.584 0.001 0.000 1.176 31 A CA 1.006 53.042 52.037 -0.002 0.000 0.834 31 A CB -0.368 18.630 19.000 -0.004 0.000 0.868 31 A HN 2.224 nan 8.150 nan 0.000 0.488 32 A N -2.418 120.403 122.820 0.002 0.000 3.624 32 A HA 0.191 4.511 4.320 -0.000 0.000 0.211 32 A C 0.817 178.406 177.584 0.009 0.000 1.309 32 A CA 0.877 52.917 52.037 0.005 0.000 1.038 32 A CB -2.231 16.773 19.000 0.006 0.000 1.079 32 A HN 2.042 nan 8.150 nan 0.000 0.731 33 A N -0.610 122.214 122.820 0.006 0.000 2.275 33 A HA 0.771 5.091 4.320 -0.000 0.000 0.282 33 A C 1.012 178.603 177.584 0.011 0.000 1.275 33 A CA 0.878 52.920 52.037 0.009 0.000 0.842 33 A CB 0.221 19.222 19.000 0.001 0.000 1.280 33 A HN 0.504 nan 8.150 nan 0.000 0.508 34 K N -0.781 119.630 120.400 0.017 0.000 3.257 34 K HA 0.553 4.873 4.320 -0.000 0.000 0.185 34 K C -0.064 176.535 176.600 -0.002 0.000 1.120 34 K CA 0.765 57.066 56.287 0.023 0.000 1.419 34 K CB 0.039 32.571 32.500 0.053 0.000 1.952 34 K HN 0.621 nan 8.250 nan 0.000 0.477 35 S N -1.448 114.240 115.700 -0.019 0.000 2.579 35 S HA 0.148 4.618 4.470 -0.000 0.000 0.290 35 S C -0.195 174.209 174.600 -0.327 0.000 1.123 35 S CA -0.231 57.906 58.200 -0.105 0.000 0.894 35 S CB 0.769 63.938 63.200 -0.052 0.000 1.095 35 S HN 0.483 nan 8.310 nan 0.000 0.450 36 T N 1.124 115.392 114.554 -0.476 0.000 3.160 36 T HA 0.207 4.557 4.350 -0.000 0.000 0.257 36 T C 0.557 174.703 174.700 -0.923 0.000 1.147 36 T CA 0.485 62.047 62.100 -0.897 0.000 1.064 36 T CB -0.183 68.410 68.868 -0.457 0.000 0.949 36 T HN 0.345 nan 8.240 nan 0.000 0.526 37 R N 0.833 121.075 120.500 -0.429 0.000 2.346 37 R HA 0.737 5.077 4.340 -0.000 0.000 0.311 37 R C 0.416 176.809 176.300 0.156 0.000 0.983 37 R CA -0.036 55.997 56.100 -0.112 0.000 0.880 37 R CB 1.730 31.999 30.300 -0.052 0.000 1.100 37 R HN 0.371 nan 8.270 nan 0.000 0.453 38 G N 0.307 109.288 108.800 0.303 0.000 2.733 38 G HA2 0.540 4.500 3.960 -0.000 0.000 0.288 38 G HA3 0.540 4.500 3.960 -0.000 0.000 0.288 38 G C -1.507 173.481 174.900 0.146 0.000 1.373 38 G CA -0.433 44.851 45.100 0.307 0.000 0.895 38 G HN 0.463 nan 8.290 nan 0.000 0.479 39 E N 0.180 120.432 120.200 0.087 0.000 2.281 39 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 39 E C -1.103 175.511 176.600 0.023 0.000 0.893 39 E CA -0.550 55.879 56.400 0.049 0.000 0.798 39 E CB 2.256 31.981 29.700 0.042 0.000 1.245 39 E HN 0.281 nan 8.360 nan 0.000 0.410 40 V N 6.047 125.970 119.914 0.015 0.000 2.614 40 V HA 0.109 4.229 4.120 -0.000 0.000 0.291 40 V C 1.135 177.225 176.094 -0.006 0.000 1.049 40 V CA 0.180 62.478 62.300 -0.003 0.000 1.038 40 V CB 1.156 32.978 31.823 -0.002 0.000 0.980 40 V HN 0.805 nan 8.190 nan 0.000 0.481 41 L N 3.021 124.234 121.223 -0.016 0.000 2.526 41 L HA 0.584 4.924 4.340 -0.000 0.000 0.210 41 L C 0.774 177.636 176.870 -0.014 0.000 1.048 41 L CA 0.681 55.513 54.840 -0.014 0.000 0.852 41 L CB 0.308 42.356 42.059 -0.017 0.000 1.128 41 L HN 0.728 nan 8.230 nan 0.000 0.482 42 A N 0.036 122.844 122.820 -0.020 0.000 2.480 42 A HA 0.572 4.892 4.320 -0.000 0.000 0.289 42 A C -1.044 176.529 177.584 -0.019 0.000 1.044 42 A CA -0.357 51.670 52.037 -0.016 0.000 0.761 42 A CB 1.175 20.166 19.000 -0.016 0.000 1.289 42 A HN -0.171 nan 8.150 nan 0.000 0.401 43 V N 1.846 121.753 119.914 -0.012 0.000 2.732 43 V HA 0.518 4.638 4.120 -0.000 0.000 0.297 43 V C 1.532 177.624 176.094 -0.004 0.000 1.060 43 V CA 0.495 62.789 62.300 -0.009 0.000 1.038 43 V CB 1.517 33.338 31.823 -0.003 0.000 1.003 43 V HN 1.293 nan 8.190 nan 0.000 0.481 44 G N 2.332 111.131 108.800 -0.001 0.000 2.464 44 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.231 44 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.231 44 G C 0.346 175.264 174.900 0.030 0.000 1.267 44 G CA -0.335 44.774 45.100 0.015 0.000 0.863 44 G HN 0.785 nan 8.290 nan 0.000 0.559 45 N N 1.643 120.376 118.700 0.054 0.000 3.105 45 N HA 0.251 4.991 4.740 -0.000 0.000 0.309 45 N C 1.446 176.990 175.510 0.057 0.000 1.291 45 N CA 0.952 54.035 53.050 0.055 0.000 1.153 45 N CB -0.199 38.328 38.487 0.066 0.000 1.447 45 N HN 1.069 nan 8.380 nan 0.000 0.555 46 G N 0.767 109.593 108.800 0.044 0.000 2.547 46 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.271 46 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.271 46 G C -0.260 174.691 174.900 0.085 0.000 1.209 46 G CA -0.031 45.092 45.100 0.038 0.000 0.959 46 G HN 0.603 nan 8.290 nan 0.000 0.563 47 R N -0.466 120.079 120.500 0.075 0.000 2.659 47 R HA 0.424 4.764 4.340 -0.000 0.000 0.290 47 R C -0.733 175.605 176.300 0.063 0.000 1.253 47 R CA -0.791 55.401 56.100 0.154 0.000 1.010 47 R CB 0.241 30.599 30.300 0.097 0.000 1.236 47 R HN 0.590 nan 8.270 nan 0.000 0.413 48 I N 6.836 127.390 120.570 -0.027 0.000 2.213 48 I HA 0.220 4.390 4.170 -0.000 0.000 0.295 48 I C -0.510 175.591 176.117 -0.026 0.000 1.172 48 I CA 0.080 61.271 61.300 -0.181 0.000 1.443 48 I CB -0.024 37.664 38.000 -0.520 0.000 1.491 48 I HN 0.379 nan 8.210 nan 0.000 0.652 49 L N 3.762 124.987 121.223 0.003 0.000 2.465 49 L HA 0.358 4.698 4.340 -0.000 0.000 0.257 49 L C 0.114 176.989 176.870 0.007 0.000 0.988 49 L CA -0.711 54.141 54.840 0.020 0.000 0.827 49 L CB 2.200 44.284 42.059 0.041 0.000 1.397 49 L HN 0.373 nan 8.230 nan 0.000 0.410 50 E N 2.303 122.508 120.200 0.007 0.000 2.298 50 E HA -0.265 4.085 4.350 -0.000 0.000 0.235 50 E C 0.539 177.139 176.600 0.000 0.000 1.167 50 E CA 0.736 57.140 56.400 0.005 0.000 0.708 50 E CB -0.475 29.230 29.700 0.009 0.000 1.236 50 E HN 0.872 nan 8.360 nan 0.000 0.386 51 N N -1.414 117.284 118.700 -0.004 0.000 3.078 51 N HA -0.233 4.507 4.740 -0.000 0.000 0.221 51 N C 0.496 176.001 175.510 -0.008 0.000 0.163 51 N CA 2.592 55.638 53.050 -0.006 0.000 3.866 51 N CB -1.539 36.946 38.487 -0.003 0.000 1.005 51 N HN 0.539 nan 8.380 nan 0.000 0.246 52 G N 0.945 109.741 108.800 -0.006 0.000 2.916 52 G HA2 0.425 4.385 3.960 -0.000 0.000 0.280 52 G HA3 0.425 4.385 3.960 -0.000 0.000 0.280 52 G C -0.217 174.677 174.900 -0.010 0.000 0.758 52 G CA 0.946 46.041 45.100 -0.007 0.000 1.993 52 G HN 0.778 nan 8.290 nan 0.000 0.564 53 E N -1.010 119.182 120.200 -0.015 0.000 6.260 53 E HA -0.259 4.091 4.350 -0.000 0.000 0.174 53 E C 0.184 176.768 176.600 -0.026 0.000 1.475 53 E CA 0.830 57.217 56.400 -0.021 0.000 2.515 53 E CB -0.729 28.961 29.700 -0.017 0.000 1.897 53 E HN 0.315 nan 8.360 nan 0.000 0.457 54 V N 1.616 121.510 119.914 -0.034 0.000 2.555 54 V HA 0.089 4.209 4.120 -0.000 0.000 0.286 54 V C 0.506 176.590 176.094 -0.017 0.000 1.044 54 V CA -0.158 62.118 62.300 -0.040 0.000 1.026 54 V CB 0.878 32.667 31.823 -0.057 0.000 0.981 54 V HN 0.329 nan 8.190 nan 0.000 0.480 55 K N 6.308 126.705 120.400 -0.005 0.000 2.295 55 K HA 0.315 4.635 4.320 -0.000 0.000 0.270 55 K C -2.094 174.511 176.600 0.009 0.000 1.011 55 K CA -1.641 54.649 56.287 0.006 0.000 0.953 55 K CB 0.305 32.814 32.500 0.015 0.000 0.956 55 K HN 0.436 nan 8.250 nan 0.000 0.477 56 P HA 0.290 nan 4.420 nan 0.000 0.277 56 P C -0.449 176.858 177.300 0.013 0.000 1.276 56 P CA -0.378 62.727 63.100 0.008 0.000 0.788 56 P CB 0.729 32.433 31.700 0.006 0.000 1.114 57 L N -0.299 120.931 121.223 0.012 0.000 2.371 57 L HA 0.379 4.719 4.340 -0.000 0.000 0.262 57 L C 0.649 177.525 176.870 0.010 0.000 1.006 57 L CA -0.522 54.325 54.840 0.012 0.000 0.818 57 L CB 2.069 44.135 42.059 0.012 0.000 1.354 57 L HN 0.191 nan 8.230 nan 0.000 0.415 58 D N -0.095 120.311 120.400 0.011 0.000 2.423 58 D HA 0.074 4.714 4.640 -0.000 0.000 0.208 58 D C 0.429 176.736 176.300 0.011 0.000 1.068 58 D CA 0.427 54.433 54.000 0.011 0.000 0.860 58 D CB 0.809 41.617 40.800 0.013 0.000 0.992 58 D HN 0.260 nan 8.370 nan 0.000 0.504 59 V N 0.915 120.835 119.914 0.010 0.000 3.032 59 V HA 0.214 4.334 4.120 -0.000 0.000 0.307 59 V C 0.076 176.173 176.094 0.006 0.000 1.097 59 V CA -0.350 61.955 62.300 0.009 0.000 1.191 59 V CB 0.312 32.136 31.823 0.002 0.000 0.964 59 V HN 0.112 nan 8.190 nan 0.000 0.494 60 K N 2.051 122.455 120.400 0.007 0.000 2.498 60 K HA 0.737 5.057 4.320 -0.000 0.000 0.254 60 K C -1.496 175.106 176.600 0.004 0.000 0.933 60 K CA -1.019 55.271 56.287 0.005 0.000 0.806 60 K CB 2.126 34.630 32.500 0.007 0.000 1.301 60 K HN 0.425 nan 8.250 nan 0.000 0.432 61 V N 2.202 122.117 119.914 0.002 0.000 2.572 61 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 61 V C 1.359 177.455 176.094 0.004 0.000 1.039 61 V CA 1.535 63.836 62.300 0.001 0.000 1.055 61 V CB 0.271 32.093 31.823 -0.001 0.000 0.969 61 V HN 1.146 nan 8.190 nan 0.000 0.482 62 G N 3.433 112.236 108.800 0.005 0.000 2.175 62 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 62 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 62 G C 0.085 174.991 174.900 0.011 0.000 0.982 62 G CA 0.202 45.306 45.100 0.007 0.000 0.641 62 G HN 0.672 nan 8.290 nan 0.000 0.527 63 D N -0.081 120.327 120.400 0.013 0.000 2.432 63 D HA 0.633 5.273 4.640 -0.000 0.000 0.258 63 D C 0.717 177.032 176.300 0.026 0.000 1.146 63 D CA -0.431 53.580 54.000 0.018 0.000 1.015 63 D CB 0.730 41.540 40.800 0.017 0.000 1.107 63 D HN 0.220 nan 8.370 nan 0.000 0.529 64 I N 1.281 121.869 120.570 0.031 0.000 2.377 64 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 64 I C -0.066 176.083 176.117 0.053 0.000 0.987 64 I CA -0.841 60.485 61.300 0.043 0.000 1.185 64 I CB 1.589 39.610 38.000 0.034 0.000 1.341 64 I HN 0.096 nan 8.210 nan 0.000 0.455 65 V N 4.404 124.369 119.914 0.084 0.000 3.040 65 V HA 0.650 4.770 4.120 -0.000 0.000 0.312 65 V C -0.666 175.519 176.094 0.152 0.000 1.115 65 V CA -0.791 61.575 62.300 0.111 0.000 0.998 65 V CB 2.410 34.306 31.823 0.122 0.000 1.042 65 V HN 0.531 nan 8.190 nan 0.000 0.433 66 I N 3.105 123.755 120.570 0.133 0.000 2.474 66 I HA 0.759 4.929 4.170 -0.000 0.000 0.294 66 I C -0.839 175.376 176.117 0.163 0.000 1.005 66 I CA -0.410 60.932 61.300 0.070 0.000 1.113 66 I CB 1.829 39.832 38.000 0.004 0.000 1.289 66 I HN 0.886 nan 8.210 nan 0.000 0.436 67 F N 2.739 122.693 119.950 0.005 0.000 2.645 67 F HA 0.436 4.963 4.527 -0.000 0.000 0.310 67 F C -0.706 175.100 175.800 0.009 0.000 1.102 67 F CA -1.306 56.697 58.000 0.006 0.000 0.952 67 F CB 1.218 40.221 39.000 0.005 0.000 1.326 67 F HN 0.339 nan 8.300 nan 0.000 0.456 68 N N 2.193 121.020 118.700 0.211 0.000 2.549 68 N HA 0.060 4.800 4.740 -0.000 0.000 0.267 68 N C -0.774 174.874 175.510 0.228 0.000 1.182 68 N CA -0.182 52.941 53.050 0.120 0.000 1.019 68 N CB -0.204 38.346 38.487 0.104 0.000 1.380 68 N HN 0.688 nan 8.380 nan 0.000 0.505 69 D N 2.369 122.832 120.400 0.105 0.000 2.423 69 D HA 0.430 5.070 4.640 -0.000 0.000 0.238 69 D C 0.816 177.197 176.300 0.135 0.000 1.142 69 D CA 1.276 55.398 54.000 0.203 0.000 0.884 69 D CB 0.974 41.802 40.800 0.047 0.000 1.199 69 D HN 0.729 nan 8.370 nan 0.000 0.438 70 G N 1.680 110.571 108.800 0.151 0.000 2.247 70 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.229 70 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.229 70 G C 0.049 175.049 174.900 0.166 0.000 1.345 70 G CA -0.104 45.080 45.100 0.139 0.000 1.100 70 G HN 0.441 nan 8.290 nan 0.000 0.473 71 Y N 2.300 122.622 120.300 0.036 0.000 2.569 71 Y HA 0.181 4.731 4.550 -0.000 0.000 0.293 71 Y C 2.193 178.106 175.900 0.021 0.000 1.144 71 Y CA 2.575 60.690 58.100 0.024 0.000 1.321 71 Y CB -0.381 38.089 38.460 0.017 0.000 0.982 71 Y HN 0.736 nan 8.280 nan 0.000 0.558 72 G N -0.403 108.467 108.800 0.117 0.000 2.679 72 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.185 72 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.185 72 G C 0.077 174.958 174.900 -0.031 0.000 1.656 72 G CA 0.491 45.612 45.100 0.035 0.000 0.892 72 G HN 0.051 nan 8.290 nan 0.000 0.389 73 V N 2.015 121.919 119.914 -0.017 0.000 3.890 73 V HA -0.153 3.967 4.120 -0.000 0.000 0.277 73 V C 0.232 176.288 176.094 -0.063 0.000 1.288 73 V CA 0.749 63.016 62.300 -0.055 0.000 1.306 73 V CB -1.143 30.691 31.823 0.017 0.000 0.824 73 V HN 0.459 nan 8.190 nan 0.000 0.371 74 K N 2.990 123.336 120.400 -0.090 0.000 2.177 74 K HA 0.843 5.163 4.320 -0.000 0.000 0.238 74 K C 0.165 176.723 176.600 -0.069 0.000 1.015 74 K CA -0.534 55.705 56.287 -0.081 0.000 0.922 74 K CB 1.758 34.205 32.500 -0.089 0.000 1.127 74 K HN 0.660 nan 8.250 nan 0.000 0.469 75 S N -0.435 115.233 115.700 -0.054 0.000 2.579 75 S HA 0.531 5.001 4.470 -0.000 0.000 0.272 75 S C -1.560 173.018 174.600 -0.036 0.000 1.141 75 S CA -0.596 57.580 58.200 -0.041 0.000 0.843 75 S CB 1.398 64.584 63.200 -0.022 0.000 1.122 75 S HN 0.455 nan 8.310 nan 0.000 0.468 76 E N 0.725 120.907 120.200 -0.030 0.000 2.445 76 E HA 0.421 4.771 4.350 -0.000 0.000 0.279 76 E C -1.814 174.775 176.600 -0.018 0.000 1.018 76 E CA -0.658 55.727 56.400 -0.025 0.000 0.816 76 E CB 1.992 31.674 29.700 -0.029 0.000 1.356 76 E HN 0.374 nan 8.360 nan 0.000 0.462 77 K N 1.686 122.077 120.400 -0.015 0.000 2.530 77 K HA 0.419 4.739 4.320 -0.000 0.000 0.230 77 K C -1.370 175.224 176.600 -0.010 0.000 1.002 77 K CA -0.348 55.932 56.287 -0.010 0.000 1.014 77 K CB 0.014 32.509 32.500 -0.008 0.000 1.286 77 K HN 0.231 nan 8.250 nan 0.000 0.480 78 I N 3.449 124.013 120.570 -0.009 0.000 2.339 78 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 78 I C -0.130 175.984 176.117 -0.006 0.000 0.994 78 I CA -0.103 61.192 61.300 -0.008 0.000 1.191 78 I CB 1.561 39.555 38.000 -0.010 0.000 1.343 78 I HN 0.677 nan 8.210 nan 0.000 0.458 79 D N 5.376 125.774 120.400 -0.005 0.000 2.792 79 D HA -0.291 4.349 4.640 -0.000 0.000 0.231 79 D C 0.770 177.069 176.300 -0.002 0.000 1.160 79 D CA 1.039 55.037 54.000 -0.003 0.000 0.697 79 D CB -0.575 40.224 40.800 -0.003 0.000 1.070 79 D HN 0.858 nan 8.370 nan 0.000 0.426 80 N N -1.197 117.502 118.700 -0.003 0.000 2.994 80 N HA -0.193 4.547 4.740 -0.000 0.000 0.221 80 N C -0.330 175.179 175.510 -0.001 0.000 0.900 80 N CA 1.280 54.329 53.050 -0.002 0.000 1.008 80 N CB -0.420 38.067 38.487 -0.001 0.000 1.053 80 N HN 0.375 nan 8.380 nan 0.000 0.580 81 E N 1.245 121.444 120.200 -0.001 0.000 2.313 81 E HA 0.221 4.571 4.350 -0.000 0.000 0.272 81 E C -0.091 176.508 176.600 -0.002 0.000 1.038 81 E CA -0.168 56.231 56.400 -0.000 0.000 0.863 81 E CB 0.520 30.220 29.700 -0.000 0.000 1.060 81 E HN 0.020 nan 8.360 nan 0.000 0.402 82 E N 1.851 122.052 120.200 0.001 0.000 1.858 82 E HA 0.075 4.425 4.350 -0.000 0.000 0.267 82 E C -0.536 176.062 176.600 -0.005 0.000 1.215 82 E CA -0.159 56.242 56.400 0.001 0.000 0.952 82 E CB -0.136 29.570 29.700 0.010 0.000 1.058 82 E HN 0.278 nan 8.360 nan 0.000 0.407 83 V N 1.577 121.482 119.914 -0.014 0.000 2.432 83 V HA 0.340 4.460 4.120 -0.000 0.000 0.271 83 V C 0.043 176.114 176.094 -0.038 0.000 1.046 83 V CA -0.944 61.341 62.300 -0.024 0.000 0.945 83 V CB 0.813 32.622 31.823 -0.025 0.000 0.992 83 V HN 0.316 nan 8.190 nan 0.000 0.471 84 L N 6.445 127.635 121.223 -0.056 0.000 2.295 84 L HA 0.657 4.997 4.340 -0.000 0.000 0.285 84 L C -0.251 176.546 176.870 -0.122 0.000 1.035 84 L CA -0.107 54.679 54.840 -0.090 0.000 0.806 84 L CB 1.254 43.246 42.059 -0.112 0.000 1.214 84 L HN 0.704 nan 8.230 nan 0.000 0.426 85 I N 6.682 127.178 120.570 -0.124 0.000 2.563 85 I HA 0.264 4.434 4.170 -0.000 0.000 0.276 85 I C 0.065 176.097 176.117 -0.141 0.000 1.074 85 I CA -0.431 60.796 61.300 -0.121 0.000 1.124 85 I CB 0.923 38.870 38.000 -0.088 0.000 1.225 85 I HN 0.608 nan 8.210 nan 0.000 0.482 86 M N 3.014 122.504 119.600 -0.183 0.000 2.513 86 M HA 0.634 5.114 4.480 -0.000 0.000 0.250 86 M C 0.168 176.397 176.300 -0.119 0.000 1.145 86 M CA -0.267 54.933 55.300 -0.168 0.000 0.948 86 M CB 1.155 33.598 32.600 -0.262 0.000 1.405 86 M HN 0.415 nan 8.290 nan 0.000 0.546 87 S N -1.074 114.573 115.700 -0.087 0.000 2.687 87 S HA 0.229 4.699 4.470 -0.000 0.000 0.283 87 S C 0.668 175.239 174.600 -0.049 0.000 1.170 87 S CA -0.335 57.827 58.200 -0.062 0.000 1.008 87 S CB 1.618 64.792 63.200 -0.043 0.000 1.026 87 S HN 0.844 nan 8.310 nan 0.000 0.541 88 E N 0.787 120.969 120.200 -0.029 0.000 2.265 88 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 88 E C 1.403 178.008 176.600 0.008 0.000 0.996 88 E CA 1.181 57.574 56.400 -0.010 0.000 0.832 88 E CB -0.289 29.410 29.700 -0.001 0.000 0.756 88 E HN 0.724 nan 8.360 nan 0.000 0.491 89 S N 1.147 116.852 115.700 0.009 0.000 2.402 89 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 89 S C 1.125 175.748 174.600 0.038 0.000 1.021 89 S CA 1.390 59.603 58.200 0.022 0.000 0.974 89 S CB -0.194 63.017 63.200 0.019 0.000 0.800 89 S HN 0.373 nan 8.310 nan 0.000 0.484 90 D N 1.115 121.537 120.400 0.037 0.000 2.219 90 D HA 0.070 4.710 4.640 -0.000 0.000 0.205 90 D C 0.324 176.705 176.300 0.135 0.000 0.970 90 D CA 0.593 54.641 54.000 0.080 0.000 0.851 90 D CB -0.177 40.653 40.800 0.051 0.000 0.943 90 D HN 0.379 nan 8.370 nan 0.000 0.488 91 I N 1.323 121.951 120.570 0.096 0.000 2.416 91 I HA 0.064 4.234 4.170 -0.000 0.000 0.288 91 I C 0.994 177.171 176.117 0.099 0.000 1.051 91 I CA -0.182 61.197 61.300 0.131 0.000 1.375 91 I CB 1.454 39.496 38.000 0.070 0.000 1.407 91 I HN -0.074 nan 8.210 nan 0.000 0.516 92 L N 5.936 127.223 121.223 0.107 0.000 2.357 92 L HA 0.441 4.781 4.340 -0.000 0.000 0.211 92 L C 0.754 177.654 176.870 0.050 0.000 1.075 92 L CA 0.213 55.092 54.840 0.065 0.000 0.830 92 L CB 0.021 42.111 42.059 0.051 0.000 0.996 92 L HN 0.745 nan 8.230 nan 0.000 0.467 93 A N -0.591 122.263 122.820 0.057 0.000 2.608 93 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 93 A C -0.626 176.987 177.584 0.049 0.000 1.066 93 A CA -0.666 51.397 52.037 0.043 0.000 0.676 93 A CB 1.012 20.029 19.000 0.029 0.000 1.277 93 A HN 0.002 nan 8.150 nan 0.000 0.413 94 I N -0.240 120.352 120.570 0.037 0.000 4.971 94 I HA 0.929 5.099 4.170 -0.000 0.000 0.181 94 I C 0.640 176.772 176.117 0.025 0.000 1.364 94 I CA -0.217 61.103 61.300 0.033 0.000 1.525 94 I CB 0.265 38.281 38.000 0.027 0.000 1.501 94 I HN 1.132 nan 8.210 nan 0.000 0.555 95 V N 0.000 119.926 119.914 0.020 0.000 2.409 95 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 95 V CA 0.000 nan 62.300 nan 0.000 1.235 95 V CB 0.000 nan 31.823 nan 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556