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 1ul3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKVEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFXXXX XXXXXXXXXX DATA SEQUENCE XXXXFLQKLK IEIVVDEGQV DMVVDKLVSA ARTGEIGDGK IFISPVDSVV DATA SEQUENCE RIRTGEKDTE AI 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 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 2.070 122.477 120.400 0.012 0.000 2.464 2 K HA 0.507 4.827 4.320 0.000 0.000 0.253 2 K C -1.339 175.272 176.600 0.020 0.000 0.933 2 K CA -0.755 55.542 56.287 0.017 0.000 0.801 2 K CB 2.906 35.417 32.500 0.018 0.000 1.271 2 K HN 0.650 nan 8.250 nan 0.000 0.430 3 K N 1.791 122.207 120.400 0.025 0.000 2.234 3 K HA 0.335 4.655 4.320 0.000 0.000 0.282 3 K C -0.889 175.736 176.600 0.042 0.000 1.039 3 K CA -0.446 55.859 56.287 0.031 0.000 0.928 3 K CB 0.904 33.423 32.500 0.033 0.000 1.039 3 K HN 0.239 nan 8.250 nan 0.000 0.470 4 V N 4.682 124.617 119.914 0.036 0.000 2.378 4 V HA 0.229 4.349 4.120 0.000 0.000 0.288 4 V C -0.789 175.329 176.094 0.040 0.000 1.016 4 V CA -0.706 61.616 62.300 0.036 0.000 0.840 4 V CB 1.322 33.154 31.823 0.014 0.000 0.994 4 V HN 0.842 nan 8.190 nan 0.000 0.431 5 E N 3.527 123.768 120.200 0.068 0.000 2.129 5 E HA 0.696 5.046 4.350 0.000 0.000 0.268 5 E C -0.416 176.175 176.600 -0.014 0.000 0.900 5 E CA -0.434 56.012 56.400 0.076 0.000 0.755 5 E CB 2.019 31.839 29.700 0.201 0.000 1.117 5 E HN 0.785 nan 8.360 nan 0.000 0.410 6 A N 4.618 127.413 122.820 -0.042 0.000 2.303 6 A HA 0.476 4.796 4.320 0.000 0.000 0.320 6 A C -0.527 177.003 177.584 -0.089 0.000 1.192 6 A CA -0.684 51.289 52.037 -0.107 0.000 0.821 6 A CB 0.557 19.506 19.000 -0.085 0.000 1.188 6 A HN 0.515 nan 8.150 nan 0.000 0.492 7 I N 5.115 125.604 120.570 -0.134 0.000 2.307 7 I HA 0.310 4.480 4.170 0.000 0.000 0.287 7 I C 0.131 176.184 176.117 -0.107 0.000 1.054 7 I CA 0.062 61.312 61.300 -0.084 0.000 1.218 7 I CB -0.094 37.872 38.000 -0.056 0.000 1.398 7 I HN 0.680 nan 8.210 nan 0.000 0.475 8 I N 3.531 124.039 120.570 -0.104 0.000 3.023 8 I HA 0.629 4.799 4.170 0.000 0.000 0.312 8 I C 0.088 176.092 176.117 -0.189 0.000 1.056 8 I CA -1.315 59.898 61.300 -0.144 0.000 1.033 8 I CB 1.628 39.543 38.000 -0.142 0.000 1.233 8 I HN 0.316 nan 8.210 nan 0.000 0.462 9 R N 2.104 122.418 120.500 -0.310 0.000 2.537 9 R HA 0.211 4.551 4.340 0.000 0.000 0.280 9 R C -1.834 174.182 176.300 -0.474 0.000 1.058 9 R CA -1.100 54.708 56.100 -0.487 0.000 1.057 9 R CB 0.201 29.936 30.300 -0.942 0.000 0.973 9 R HN 0.463 nan 8.270 nan 0.000 0.438 10 P HA -0.212 nan 4.420 nan 0.000 0.217 10 P C 0.689 177.943 177.300 -0.077 0.000 1.151 10 P CA 1.438 64.462 63.100 -0.128 0.000 0.849 10 P CB -0.003 31.689 31.700 -0.013 0.000 0.787 11 F N -2.068 117.880 119.950 -0.003 0.000 2.771 11 F HA 0.154 4.681 4.527 0.000 0.000 0.299 11 F C 1.359 177.156 175.800 -0.005 0.000 1.177 11 F CA 0.545 58.543 58.000 -0.004 0.000 1.450 11 F CB -0.955 38.042 39.000 -0.006 0.000 1.114 11 F HN -0.259 nan 8.300 nan 0.000 0.587 12 K N 0.744 121.059 120.400 -0.142 0.000 2.404 12 K HA 0.133 4.453 4.320 0.000 0.000 0.194 12 K C 1.807 178.391 176.600 -0.028 0.000 1.023 12 K CA 0.116 56.367 56.287 -0.060 0.000 1.094 12 K CB -0.178 32.215 32.500 -0.179 0.000 0.841 12 K HN 0.372 nan 8.250 nan 0.000 0.523 13 L N 2.719 123.928 121.223 -0.024 0.000 1.990 13 L HA -0.262 4.078 4.340 0.000 0.000 0.213 13 L C 1.656 178.530 176.870 0.006 0.000 1.072 13 L CA 2.319 57.152 54.840 -0.012 0.000 0.755 13 L CB -0.620 41.436 42.059 -0.004 0.000 0.889 13 L HN 0.224 nan 8.230 nan 0.000 0.432 14 D N -0.248 120.167 120.400 0.025 0.000 2.092 14 D HA -0.304 4.336 4.640 0.000 0.000 0.193 14 D C 1.790 178.102 176.300 0.020 0.000 0.994 14 D CA 1.894 55.909 54.000 0.025 0.000 0.828 14 D CB -0.954 39.866 40.800 0.033 0.000 0.963 14 D HN 0.766 nan 8.370 nan 0.000 0.450 15 E N 0.676 120.892 120.200 0.027 0.000 2.347 15 E HA -0.070 4.280 4.350 0.000 0.000 0.196 15 E C 1.988 178.593 176.600 0.009 0.000 1.008 15 E CA 0.575 56.987 56.400 0.021 0.000 0.852 15 E CB -0.158 29.560 29.700 0.030 0.000 0.783 15 E HN 0.204 nan 8.360 nan 0.000 0.505 16 V N 1.201 121.115 119.914 0.001 0.000 2.407 16 V HA -0.174 3.946 4.120 0.000 0.000 0.245 16 V C 2.385 178.476 176.094 -0.005 0.000 1.041 16 V CA 1.785 64.080 62.300 -0.009 0.000 1.040 16 V CB -0.290 31.519 31.823 -0.023 0.000 0.671 16 V HN 0.163 nan 8.190 nan 0.000 0.455 17 K N 0.859 121.258 120.400 -0.001 0.000 2.057 17 K HA -0.136 4.184 4.320 0.000 0.000 0.207 17 K C 1.841 178.442 176.600 0.002 0.000 1.049 17 K CA 1.755 58.042 56.287 0.000 0.000 0.931 17 K CB -0.532 31.970 32.500 0.004 0.000 0.714 17 K HN 0.266 nan 8.250 nan 0.000 0.440 18 I N 0.967 121.540 120.570 0.004 0.000 2.179 18 I HA -0.193 3.977 4.170 0.000 0.000 0.242 18 I C 2.294 178.412 176.117 0.003 0.000 1.088 18 I CA 1.585 62.888 61.300 0.005 0.000 1.357 18 I CB -1.664 36.340 38.000 0.007 0.000 1.051 18 I HN 0.224 nan 8.210 nan 0.000 0.409 19 A N 0.627 123.448 122.820 0.001 0.000 1.940 19 A HA -0.183 4.137 4.320 0.000 0.000 0.219 19 A C 2.264 179.847 177.584 -0.002 0.000 1.176 19 A CA 1.441 53.477 52.037 -0.001 0.000 0.631 19 A CB -0.698 18.300 19.000 -0.003 0.000 0.814 19 A HN 0.311 nan 8.150 nan 0.000 0.446 20 L N -0.689 120.533 121.223 -0.002 0.000 2.072 20 L HA -0.082 4.258 4.340 0.000 0.000 0.205 20 L C 2.608 179.478 176.870 -0.000 0.000 1.079 20 L CA 1.311 56.149 54.840 -0.002 0.000 0.752 20 L CB -0.748 41.309 42.059 -0.003 0.000 0.906 20 L HN 0.201 nan 8.230 nan 0.000 0.436 21 V N -0.145 119.770 119.914 0.001 0.000 2.261 21 V HA -0.320 3.800 4.120 0.000 0.000 0.246 21 V C 2.000 178.095 176.094 0.001 0.000 1.047 21 V CA 2.072 64.373 62.300 0.001 0.000 1.015 21 V CB -0.770 31.055 31.823 0.002 0.000 0.642 21 V HN 0.552 nan 8.190 nan 0.000 0.446 22 N N 0.132 118.833 118.700 0.001 0.000 2.520 22 N HA -0.055 4.685 4.740 0.000 0.000 0.185 22 N C 1.476 176.986 175.510 0.001 0.000 1.068 22 N CA 0.882 53.933 53.050 0.001 0.000 0.911 22 N CB -0.109 38.379 38.487 0.002 0.000 0.961 22 N HN 0.509 nan 8.380 nan 0.000 0.446 23 A N 0.250 123.071 122.820 0.000 0.000 2.275 23 A HA 0.372 4.692 4.320 0.000 0.000 0.212 23 A C 1.536 179.120 177.584 0.000 0.000 1.201 23 A CA 0.560 52.597 52.037 -0.000 0.000 0.843 23 A CB -0.013 18.987 19.000 -0.001 0.000 0.873 23 A HN 0.280 nan 8.150 nan 0.000 0.492 24 G N -1.051 107.749 108.800 0.001 0.000 2.157 24 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 24 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 24 G C -0.098 174.803 174.900 0.001 0.000 0.979 24 G CA 0.210 45.311 45.100 0.001 0.000 0.650 24 G HN 0.349 nan 8.290 nan 0.000 0.529 25 I N 1.342 121.912 120.570 0.001 0.000 2.337 25 I HA 0.424 4.594 4.170 0.000 0.000 0.291 25 I C 0.554 176.672 176.117 0.002 0.000 1.046 25 I CA -0.526 60.775 61.300 0.001 0.000 1.324 25 I CB 1.690 39.690 38.000 0.001 0.000 1.409 25 I HN -0.049 nan 8.210 nan 0.000 0.494 26 V N 6.411 126.326 119.914 0.002 0.000 2.328 26 V HA 0.823 4.943 4.120 0.000 0.000 0.278 26 V C 0.437 176.533 176.094 0.003 0.000 1.021 26 V CA -0.482 61.820 62.300 0.002 0.000 0.838 26 V CB 0.451 32.275 31.823 0.002 0.000 0.999 26 V HN 1.038 nan 8.190 nan 0.000 0.447 27 G N 5.365 114.167 108.800 0.003 0.000 3.209 27 G HA2 0.121 4.081 3.960 0.000 0.000 0.686 27 G HA3 0.121 4.081 3.960 0.000 0.000 0.686 27 G C -1.112 173.790 174.900 0.003 0.000 1.065 27 G CA -0.201 44.901 45.100 0.003 0.000 0.812 27 G HN 1.335 nan 8.290 nan 0.000 0.573 28 M N 0.005 119.606 119.600 0.003 0.000 2.603 28 M HA 0.849 5.329 4.480 0.000 0.000 0.275 28 M C -0.635 175.667 176.300 0.004 0.000 1.226 28 M CA -0.985 54.317 55.300 0.003 0.000 0.870 28 M CB 2.025 34.626 32.600 0.001 0.000 1.716 28 M HN 0.515 nan 8.290 nan 0.000 0.482 29 T N 1.661 116.218 114.554 0.005 0.000 2.829 29 T HA 0.741 5.091 4.350 0.000 0.000 0.280 29 T C -0.899 173.804 174.700 0.005 0.000 0.999 29 T CA -0.605 61.499 62.100 0.006 0.000 0.983 29 T CB 1.883 70.756 68.868 0.008 0.000 0.968 29 T HN 0.531 nan 8.240 nan 0.000 0.446 30 V N 2.942 122.858 119.914 0.005 0.000 2.656 30 V HA 0.838 4.958 4.120 0.000 0.000 0.307 30 V C -0.261 175.836 176.094 0.005 0.000 1.051 30 V CA -0.826 61.476 62.300 0.003 0.000 0.893 30 V CB 1.970 33.793 31.823 0.000 0.000 0.999 30 V HN 1.095 nan 8.190 nan 0.000 0.426 31 S N 2.197 117.901 115.700 0.006 0.000 2.588 31 S HA 0.663 5.133 4.470 0.000 0.000 0.275 31 S C -1.104 173.500 174.600 0.007 0.000 1.130 31 S CA -1.054 57.151 58.200 0.007 0.000 0.855 31 S CB 2.065 65.271 63.200 0.010 0.000 1.116 31 S HN 0.661 nan 8.310 nan 0.000 0.472 32 E N 0.800 121.004 120.200 0.007 0.000 2.259 32 E HA 0.560 4.910 4.350 0.000 0.000 0.281 32 E C -0.155 176.450 176.600 0.008 0.000 1.027 32 E CA -0.794 55.610 56.400 0.007 0.000 0.838 32 E CB 1.576 31.280 29.700 0.007 0.000 1.066 32 E HN 0.657 nan 8.360 nan 0.000 0.401 33 V N 0.251 120.172 119.914 0.011 0.000 3.160 33 V HA 0.608 4.728 4.120 0.000 0.000 0.310 33 V C -0.886 175.218 176.094 0.017 0.000 1.181 33 V CA -1.233 61.079 62.300 0.020 0.000 1.047 33 V CB 2.172 34.020 31.823 0.042 0.000 1.068 33 V HN 0.576 nan 8.190 nan 0.000 0.441 34 R N 1.010 121.526 120.500 0.026 0.000 2.343 34 R HA 0.660 5.000 4.340 0.000 0.000 0.320 34 R C 0.017 176.365 176.300 0.080 0.000 0.956 34 R CA -0.161 55.934 56.100 -0.008 0.000 0.836 34 R CB 1.923 32.125 30.300 -0.163 0.000 1.151 34 R HN 1.151 nan 8.270 nan 0.000 0.450 35 G N 3.466 112.284 108.800 0.030 0.000 2.329 35 G HA2 0.394 4.354 3.960 0.000 0.000 0.309 35 G HA3 0.394 4.354 3.960 0.000 0.000 0.309 35 G C -0.606 174.312 174.900 0.029 0.000 1.110 35 G CA -0.247 44.906 45.100 0.088 0.000 0.923 35 G HN 0.322 nan 8.290 nan 0.000 0.430 56 L N 2.733 123.922 121.223 -0.057 0.000 2.409 56 L HA 0.413 4.753 4.340 0.000 0.000 0.272 56 L C -0.885 176.039 176.870 0.089 0.000 0.980 56 L CA -0.961 53.862 54.840 -0.028 0.000 0.826 56 L CB 2.038 44.064 42.059 -0.056 0.000 1.268 56 L HN 0.622 nan 8.230 nan 0.000 0.407 57 Q N 4.447 124.319 119.800 0.120 0.000 2.300 57 Q HA 0.213 4.553 4.340 0.000 0.000 0.280 57 Q C -0.777 175.239 176.000 0.026 0.000 1.033 57 Q CA 0.483 56.346 55.803 0.101 0.000 0.903 57 Q CB 1.041 29.840 28.738 0.101 0.000 1.195 57 Q HN 0.361 nan 8.270 nan 0.000 0.386 58 K N 1.677 122.084 120.400 0.012 0.000 2.466 58 K HA 0.536 4.856 4.320 0.000 0.000 0.260 58 K C -0.997 175.591 176.600 -0.020 0.000 1.011 58 K CA -1.132 55.142 56.287 -0.023 0.000 0.871 58 K CB 1.662 34.154 32.500 -0.014 0.000 1.404 58 K HN 0.265 nan 8.250 nan 0.000 0.450 59 L N 1.494 122.692 121.223 -0.042 0.000 2.356 59 L HA 0.397 4.737 4.340 0.000 0.000 0.277 59 L C -0.378 176.478 176.870 -0.024 0.000 0.996 59 L CA -0.367 54.455 54.840 -0.030 0.000 0.822 59 L CB 1.508 43.541 42.059 -0.043 0.000 1.256 59 L HN 0.465 nan 8.230 nan 0.000 0.413 60 K N 5.004 125.402 120.400 -0.004 0.000 2.253 60 K HA 0.567 4.887 4.320 0.000 0.000 0.277 60 K C -1.085 175.517 176.600 0.003 0.000 1.053 60 K CA -0.332 55.960 56.287 0.008 0.000 0.892 60 K CB 0.639 33.158 32.500 0.031 0.000 1.102 60 K HN 0.568 nan 8.250 nan 0.000 0.469 61 I N 4.017 124.585 120.570 -0.004 0.000 2.354 61 I HA 0.222 4.392 4.170 0.000 0.000 0.292 61 I C -0.236 175.886 176.117 0.007 0.000 0.989 61 I CA -0.607 60.691 61.300 -0.004 0.000 1.188 61 I CB 1.706 39.696 38.000 -0.017 0.000 1.342 61 I HN 0.582 nan 8.210 nan 0.000 0.457 62 E N 7.662 127.869 120.200 0.012 0.000 2.176 62 E HA 0.627 4.977 4.350 0.000 0.000 0.267 62 E C -1.068 175.539 176.600 0.013 0.000 0.893 62 E CA -0.642 55.769 56.400 0.019 0.000 0.761 62 E CB 2.929 32.643 29.700 0.023 0.000 1.133 62 E HN 0.510 nan 8.360 nan 0.000 0.409 63 I N -1.247 119.331 120.570 0.013 0.000 2.802 63 I HA 0.596 4.766 4.170 0.000 0.000 0.298 63 I C -1.094 175.030 176.117 0.013 0.000 1.176 63 I CA -1.199 60.107 61.300 0.010 0.000 1.025 63 I CB 2.047 40.051 38.000 0.005 0.000 1.243 63 I HN 0.108 nan 8.210 nan 0.000 0.424 64 V N 5.566 125.486 119.914 0.010 0.000 2.376 64 V HA 0.591 4.711 4.120 0.000 0.000 0.287 64 V C 0.111 176.210 176.094 0.008 0.000 1.015 64 V CA -0.480 61.826 62.300 0.011 0.000 0.834 64 V CB 1.454 33.283 31.823 0.010 0.000 1.001 64 V HN 0.684 nan 8.190 nan 0.000 0.428 65 V N 0.873 120.792 119.914 0.009 0.000 3.046 65 V HA 0.754 4.874 4.120 0.000 0.000 0.316 65 V C -0.437 175.661 176.094 0.007 0.000 1.104 65 V CA -0.998 61.306 62.300 0.007 0.000 1.006 65 V CB 2.142 33.968 31.823 0.005 0.000 1.058 65 V HN 0.600 nan 8.190 nan 0.000 0.440 66 D N 1.354 121.757 120.400 0.005 0.000 2.357 66 D HA 0.212 4.852 4.640 0.000 0.000 0.242 66 D C 1.240 177.543 176.300 0.006 0.000 1.153 66 D CA -0.181 53.822 54.000 0.005 0.000 0.918 66 D CB 0.733 41.535 40.800 0.004 0.000 1.181 66 D HN 0.678 nan 8.370 nan 0.000 0.435 67 E N 1.067 121.271 120.200 0.006 0.000 2.114 67 E HA -0.176 4.174 4.350 0.000 0.000 0.199 67 E C 2.075 178.678 176.600 0.005 0.000 1.008 67 E CA 1.385 57.789 56.400 0.006 0.000 0.810 67 E CB -0.451 29.252 29.700 0.005 0.000 0.739 67 E HN 0.676 nan 8.360 nan 0.000 0.456 68 G N 1.737 110.539 108.800 0.004 0.000 2.422 68 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 68 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 68 G C 1.421 176.323 174.900 0.003 0.000 1.146 68 G CA 0.911 46.013 45.100 0.003 0.000 0.769 68 G HN 0.372 nan 8.290 nan 0.000 0.547 69 Q N 0.345 120.147 119.800 0.003 0.000 2.360 69 Q HA 0.209 4.549 4.340 0.000 0.000 0.202 69 Q C 2.024 178.026 176.000 0.002 0.000 0.915 69 Q CA 0.193 55.997 55.803 0.002 0.000 0.943 69 Q CB -0.012 28.727 28.738 0.002 0.000 1.064 69 Q HN 0.287 nan 8.270 nan 0.000 0.511 70 V N 2.425 122.341 119.914 0.004 0.000 2.233 70 V HA -0.288 3.833 4.120 0.000 0.000 0.247 70 V C 1.679 177.774 176.094 0.002 0.000 1.050 70 V CA 2.432 64.735 62.300 0.005 0.000 1.010 70 V CB -0.550 31.277 31.823 0.008 0.000 0.637 70 V HN 0.338 nan 8.190 nan 0.000 0.444 71 D N -0.650 119.752 120.400 0.003 0.000 2.123 71 D HA -0.219 4.421 4.640 0.000 0.000 0.196 71 D C 2.037 178.336 176.300 -0.001 0.000 0.992 71 D CA 1.629 55.630 54.000 0.001 0.000 0.833 71 D CB -0.335 40.466 40.800 0.002 0.000 0.954 71 D HN 0.385 nan 8.370 nan 0.000 0.455 72 M N 0.516 120.116 119.600 -0.001 0.000 2.099 72 M HA -0.158 4.322 4.480 0.000 0.000 0.262 72 M C 1.975 178.273 176.300 -0.004 0.000 1.067 72 M CA 1.238 56.537 55.300 -0.002 0.000 1.124 72 M CB -0.045 32.555 32.600 -0.001 0.000 1.353 72 M HN -0.125 nan 8.290 nan 0.000 0.410 73 V N 0.318 120.230 119.914 -0.003 0.000 2.287 73 V HA -0.256 3.864 4.120 0.000 0.000 0.248 73 V C 2.507 178.595 176.094 -0.010 0.000 1.053 73 V CA 1.740 64.036 62.300 -0.006 0.000 1.027 73 V CB -0.912 30.909 31.823 -0.004 0.000 0.646 73 V HN 0.400 nan 8.190 nan 0.000 0.447 74 V N 0.265 120.173 119.914 -0.010 0.000 2.287 74 V HA -0.290 3.830 4.120 0.000 0.000 0.248 74 V C 2.319 178.401 176.094 -0.019 0.000 1.053 74 V CA 2.309 64.599 62.300 -0.017 0.000 1.027 74 V CB -0.762 31.053 31.823 -0.014 0.000 0.646 74 V HN 0.563 nan 8.190 nan 0.000 0.447 75 D N 0.385 120.777 120.400 -0.013 0.000 2.144 75 D HA -0.143 4.497 4.640 0.000 0.000 0.199 75 D C 2.374 178.667 176.300 -0.012 0.000 0.984 75 D CA 2.041 56.034 54.000 -0.012 0.000 0.834 75 D CB -0.157 40.639 40.800 -0.007 0.000 0.955 75 D HN 0.564 nan 8.370 nan 0.000 0.465 76 K N 0.960 121.354 120.400 -0.010 0.000 2.057 76 K HA -0.029 4.291 4.320 0.000 0.000 0.206 76 K C 2.340 178.932 176.600 -0.014 0.000 1.050 76 K CA 0.627 56.909 56.287 -0.009 0.000 0.935 76 K CB -1.100 31.395 32.500 -0.007 0.000 0.715 76 K HN 0.149 nan 8.250 nan 0.000 0.439 77 L N 0.414 121.625 121.223 -0.019 0.000 2.046 77 L HA -0.161 4.179 4.340 0.000 0.000 0.208 77 L C 2.614 179.464 176.870 -0.034 0.000 1.077 77 L CA 0.981 55.804 54.840 -0.028 0.000 0.747 77 L CB -0.299 41.739 42.059 -0.035 0.000 0.896 77 L HN 0.232 nan 8.230 nan 0.000 0.432 78 V N -1.059 118.835 119.914 -0.033 0.000 2.295 78 V HA -0.281 3.839 4.120 0.000 0.000 0.246 78 V C 2.543 178.623 176.094 -0.023 0.000 1.049 78 V CA 2.040 64.320 62.300 -0.034 0.000 1.024 78 V CB -0.396 31.409 31.823 -0.030 0.000 0.648 78 V HN 0.388 nan 8.190 nan 0.000 0.447 79 S N 0.295 115.986 115.700 -0.015 0.000 2.359 79 S HA -0.189 4.281 4.470 0.000 0.000 0.224 79 S C 2.190 176.787 174.600 -0.004 0.000 1.035 79 S CA 1.550 59.746 58.200 -0.008 0.000 1.018 79 S CB -0.516 62.681 63.200 -0.005 0.000 0.876 79 S HN 0.658 nan 8.310 nan 0.000 0.448 80 A N 1.185 124.001 122.820 -0.007 0.000 1.897 80 A HA 0.278 4.598 4.320 0.000 0.000 0.215 80 A C 2.240 179.820 177.584 -0.007 0.000 1.181 80 A CA 1.480 53.516 52.037 -0.003 0.000 0.620 80 A CB -0.822 18.174 19.000 -0.006 0.000 0.821 80 A HN 0.512 nan 8.150 nan 0.000 0.443 81 A N -0.887 121.917 122.820 -0.027 0.000 2.123 81 A HA 0.144 4.464 4.320 0.000 0.000 0.214 81 A C 1.472 179.031 177.584 -0.041 0.000 1.152 81 A CA 0.167 52.174 52.037 -0.050 0.000 0.728 81 A CB -0.269 18.686 19.000 -0.074 0.000 0.814 81 A HN 0.470 nan 8.150 nan 0.000 0.464 82 R N 0.487 120.975 120.500 -0.020 0.000 2.590 82 R HA 0.206 4.546 4.340 0.000 0.000 0.274 82 R C 1.074 177.388 176.300 0.022 0.000 1.061 82 R CA 1.055 57.151 56.100 -0.007 0.000 1.081 82 R CB 0.482 30.778 30.300 -0.006 0.000 0.984 82 R HN 0.378 nan 8.270 nan 0.000 0.448 83 T N -0.397 114.176 114.554 0.031 0.000 3.057 83 T HA 0.260 4.610 4.350 0.000 0.000 0.254 83 T C 1.172 175.896 174.700 0.040 0.000 0.965 83 T CA 0.547 62.684 62.100 0.063 0.000 0.978 83 T CB 0.622 69.559 68.868 0.115 0.000 1.169 83 T HN 0.730 nan 8.240 nan 0.000 0.489 84 G N 0.774 109.589 108.800 0.025 0.000 2.316 84 G HA2 -0.122 3.838 3.960 0.000 0.000 0.203 84 G HA3 -0.122 3.838 3.960 0.000 0.000 0.203 84 G C -0.132 174.778 174.900 0.016 0.000 0.999 84 G CA 0.018 45.128 45.100 0.017 0.000 0.649 84 G HN 0.665 nan 8.290 nan 0.000 0.489 85 E N 0.246 120.461 120.200 0.025 0.000 2.280 85 E HA 0.681 5.031 4.350 0.000 0.000 0.261 85 E C 0.870 177.479 176.600 0.016 0.000 1.088 85 E CA -0.716 55.698 56.400 0.022 0.000 0.915 85 E CB 0.713 30.433 29.700 0.033 0.000 1.141 85 E HN 0.334 nan 8.360 nan 0.000 0.433 86 I N 1.359 121.937 120.570 0.013 0.000 2.598 86 I HA 0.195 4.365 4.170 0.000 0.000 0.284 86 I C 1.083 177.203 176.117 0.006 0.000 1.140 86 I CA 0.972 62.277 61.300 0.008 0.000 1.420 86 I CB 0.163 38.168 38.000 0.009 0.000 1.387 86 I HN 0.744 nan 8.210 nan 0.000 0.553 87 G N 4.204 113.003 108.800 -0.002 0.000 2.148 87 G HA2 -0.185 3.775 3.960 0.000 0.000 0.157 87 G HA3 -0.185 3.775 3.960 0.000 0.000 0.157 87 G C 0.372 175.252 174.900 -0.033 0.000 1.012 87 G CA -0.340 44.753 45.100 -0.011 0.000 0.677 87 G HN 0.618 nan 8.290 nan 0.000 0.506 88 D N 0.579 120.958 120.400 -0.035 0.000 2.310 88 D HA 0.380 5.020 4.640 0.000 0.000 0.212 88 D C 1.828 178.078 176.300 -0.084 0.000 0.965 88 D CA 2.463 56.428 54.000 -0.059 0.000 0.879 88 D CB 0.039 40.813 40.800 -0.042 0.000 0.921 88 D HN 1.639 nan 8.370 nan 0.000 0.510 89 G N -0.289 108.466 108.800 -0.074 0.000 2.582 89 G HA2 -0.161 3.799 3.960 0.000 0.000 0.222 89 G HA3 -0.161 3.799 3.960 0.000 0.000 0.222 89 G C -0.865 173.950 174.900 -0.141 0.000 1.311 89 G CA -0.615 44.425 45.100 -0.100 0.000 0.915 89 G HN 0.220 nan 8.290 nan 0.000 0.528 90 K N -1.141 119.113 120.400 -0.244 0.000 2.536 90 K HA 0.716 5.036 4.320 0.000 0.000 0.269 90 K C -0.819 175.436 176.600 -0.574 0.000 0.965 90 K CA -0.817 55.237 56.287 -0.389 0.000 0.860 90 K CB 2.426 34.639 32.500 -0.478 0.000 1.423 90 K HN 0.507 nan 8.250 nan 0.000 0.438 91 I N 2.351 122.619 120.570 -0.504 0.000 2.406 91 I HA 0.376 4.546 4.170 0.000 0.000 0.290 91 I C -1.128 174.757 176.117 -0.387 0.000 0.999 91 I CA -0.735 60.327 61.300 -0.397 0.000 1.124 91 I CB 0.751 38.646 38.000 -0.175 0.000 1.289 91 I HN 0.331 nan 8.210 nan 0.000 0.441 92 F N 6.549 126.498 119.950 -0.002 0.000 2.436 92 F HA 0.548 5.075 4.527 0.000 0.000 0.340 92 F C 0.175 175.974 175.800 -0.001 0.000 1.113 92 F CA -0.845 57.154 58.000 -0.001 0.000 1.022 92 F CB 1.125 40.125 39.000 0.000 0.000 1.128 92 F HN 0.151 nan 8.300 nan 0.000 0.466 93 I N 3.112 123.794 120.570 0.186 0.000 2.362 93 I HA 0.469 4.639 4.170 0.000 0.000 0.289 93 I C -0.400 175.766 176.117 0.082 0.000 0.994 93 I CA -0.370 60.990 61.300 0.100 0.000 1.158 93 I CB 1.515 39.552 38.000 0.062 0.000 1.315 93 I HN 0.649 nan 8.210 nan 0.000 0.451 94 S N 6.838 122.574 115.700 0.060 0.000 2.595 94 S HA 0.681 5.151 4.470 0.000 0.000 0.281 94 S C -2.962 171.652 174.600 0.024 0.000 1.117 94 S CA -1.642 56.579 58.200 0.035 0.000 0.873 94 S CB 2.250 65.465 63.200 0.025 0.000 1.108 94 S HN 0.299 nan 8.310 nan 0.000 0.477 95 P HA 0.382 nan 4.420 nan 0.000 0.275 95 P C -1.086 176.219 177.300 0.008 0.000 1.227 95 P CA -0.380 62.726 63.100 0.010 0.000 0.781 95 P CB 0.912 32.616 31.700 0.006 0.000 0.906 96 V N 3.537 123.456 119.914 0.008 0.000 2.525 96 V HA 0.120 4.240 4.120 0.000 0.000 0.299 96 V C 0.760 176.857 176.094 0.005 0.000 1.034 96 V CA -0.265 62.039 62.300 0.007 0.000 0.863 96 V CB 1.781 33.609 31.823 0.008 0.000 0.999 96 V HN 0.480 nan 8.190 nan 0.000 0.423 97 D N 1.943 122.345 120.400 0.003 0.000 2.120 97 D HA 0.050 4.691 4.640 0.000 0.000 0.202 97 D C 0.600 176.901 176.300 0.003 0.000 0.972 97 D CA 1.147 55.148 54.000 0.002 0.000 0.837 97 D CB 0.473 41.273 40.800 0.001 0.000 0.989 97 D HN 0.550 nan 8.370 nan 0.000 0.469 98 S N -0.919 114.782 115.700 0.003 0.000 2.618 98 S HA 0.591 5.061 4.470 0.000 0.000 0.277 98 S C -0.762 173.839 174.600 0.003 0.000 1.138 98 S CA -0.843 57.359 58.200 0.002 0.000 0.844 98 S CB 3.069 66.270 63.200 0.002 0.000 1.127 98 S HN -0.148 nan 8.310 nan 0.000 0.474 99 V N 1.743 121.658 119.914 0.003 0.000 2.638 99 V HA 0.595 4.715 4.120 0.000 0.000 0.306 99 V C -1.013 175.083 176.094 0.002 0.000 1.052 99 V CA -0.611 61.691 62.300 0.003 0.000 0.885 99 V CB 1.842 33.668 31.823 0.004 0.000 0.999 99 V HN 0.708 nan 8.190 nan 0.000 0.424 100 V N 4.529 124.445 119.914 0.002 0.000 2.448 100 V HA 0.514 4.634 4.120 0.000 0.000 0.295 100 V C 0.080 176.175 176.094 0.002 0.000 1.025 100 V CA -0.822 61.479 62.300 0.002 0.000 0.859 100 V CB 1.807 33.630 31.823 0.001 0.000 0.988 100 V HN 0.846 nan 8.190 nan 0.000 0.431 101 R N 3.531 124.032 120.500 0.002 0.000 2.210 101 R HA 0.427 4.767 4.340 0.000 0.000 0.338 101 R C 0.907 177.208 176.300 0.002 0.000 1.062 101 R CA -0.269 55.832 56.100 0.002 0.000 0.902 101 R CB 0.510 30.811 30.300 0.002 0.000 1.050 101 R HN 0.764 nan 8.270 nan 0.000 0.461 102 I N 3.187 123.758 120.570 0.002 0.000 2.163 102 I HA -0.342 3.828 4.170 0.000 0.000 0.243 102 I C 2.571 178.688 176.117 0.001 0.000 1.085 102 I CA 1.234 62.535 61.300 0.001 0.000 1.347 102 I CB -0.287 37.713 38.000 0.001 0.000 1.044 102 I HN 0.691 nan 8.210 nan 0.000 0.408 103 R N 0.740 121.241 120.500 0.001 0.000 2.103 103 R HA -0.218 4.122 4.340 0.000 0.000 0.242 103 R C 2.192 178.492 176.300 0.001 0.000 1.142 103 R CA 2.442 58.542 56.100 0.001 0.000 0.960 103 R CB -0.326 29.975 30.300 0.001 0.000 0.858 103 R HN 0.546 nan 8.270 nan 0.000 0.439 104 T N -5.050 109.504 114.554 0.001 0.000 2.990 104 T HA 0.225 4.575 4.350 0.000 0.000 0.250 104 T C 1.238 175.938 174.700 0.001 0.000 1.041 104 T CA 0.659 62.760 62.100 0.001 0.000 1.010 104 T CB 0.835 69.703 68.868 0.001 0.000 1.003 104 T HN 0.394 nan 8.240 nan 0.000 0.499 105 G N 1.383 110.184 108.800 0.001 0.000 2.159 105 G HA2 -0.251 3.709 3.960 0.000 0.000 0.256 105 G HA3 -0.251 3.709 3.960 0.000 0.000 0.256 105 G C -0.194 174.706 174.900 0.001 0.000 0.977 105 G CA 0.114 45.215 45.100 0.001 0.000 0.652 105 G HN 0.671 nan 8.290 nan 0.000 0.531 106 E N 0.658 120.859 120.200 0.001 0.000 2.415 106 E HA 0.288 4.638 4.350 0.000 0.000 0.260 106 E C 0.419 177.020 176.600 0.001 0.000 1.016 106 E CA 0.187 56.587 56.400 0.001 0.000 0.924 106 E CB 0.362 30.063 29.700 0.001 0.000 0.961 106 E HN 0.343 nan 8.360 nan 0.000 0.459 107 K N 3.920 124.321 120.400 0.001 0.000 2.339 107 K HA 0.162 4.482 4.320 0.000 0.000 0.264 107 K C -1.354 175.247 176.600 0.001 0.000 0.986 107 K CA -0.725 55.563 56.287 0.001 0.000 0.866 107 K CB 0.800 33.301 32.500 0.001 0.000 1.103 107 K HN 0.288 nan 8.250 nan 0.000 0.441 108 D N 2.767 123.168 120.400 0.002 0.000 2.303 108 D HA 0.237 4.877 4.640 0.000 0.000 0.236 108 D C -0.975 175.326 176.300 0.002 0.000 1.068 108 D CA -0.053 53.949 54.000 0.002 0.000 0.830 108 D CB 1.995 42.796 40.800 0.002 0.000 1.109 108 D HN 0.324 nan 8.370 nan 0.000 0.496 109 T N 2.309 116.864 114.554 0.002 0.000 2.792 109 T HA 0.398 4.748 4.350 0.000 0.000 0.280 109 T C -0.195 174.506 174.700 0.002 0.000 0.990 109 T CA -0.752 61.350 62.100 0.002 0.000 0.960 109 T CB 1.413 70.282 68.868 0.001 0.000 0.939 109 T HN 0.158 nan 8.240 nan 0.000 0.439 110 E N 1.515 121.717 120.200 0.003 0.000 2.176 110 E HA 0.662 5.012 4.350 0.000 0.000 0.267 110 E C -0.873 175.729 176.600 0.003 0.000 0.893 110 E CA -0.847 55.555 56.400 0.003 0.000 0.761 110 E CB 1.994 31.696 29.700 0.003 0.000 1.133 110 E HN 0.690 nan 8.360 nan 0.000 0.409 111 A N 3.208 126.030 122.820 0.002 0.000 2.454 111 A HA 0.675 4.995 4.320 0.000 0.000 0.302 111 A C -0.091 177.495 177.584 0.002 0.000 1.079 111 A CA -0.822 51.216 52.037 0.002 0.000 0.731 111 A CB 0.738 19.739 19.000 0.002 0.000 1.299 111 A HN 0.694 nan 8.150 nan 0.000 0.413 112 I N 0.000 120.571 120.570 0.002 0.000 2.984 112 I HA 0.000 4.170 4.170 0.000 0.000 0.288 112 I CA 0.000 61.301 61.300 0.002 0.000 1.566 112 I CB 0.000 38.002 38.000 0.003 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494