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 1fjg_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR GHGK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.312 177.300 0.020 0.000 1.155 2 P CA 0.000 63.111 63.100 0.018 0.000 0.800 2 P CB 0.000 31.708 31.700 0.014 0.000 0.726 3 R N 0.461 120.976 120.500 0.025 0.000 2.738 3 R HA 0.705 5.045 4.340 0.000 0.000 0.275 3 R C 0.185 176.499 176.300 0.023 0.000 1.121 3 R CA -0.163 55.954 56.100 0.029 0.000 1.207 3 R CB 0.459 30.783 30.300 0.041 0.000 1.141 3 R HN 0.295 nan 8.270 nan 0.000 0.571 4 S N -0.779 114.936 115.700 0.025 0.000 2.556 4 S HA 0.551 5.021 4.470 0.000 0.000 0.271 4 S C -0.409 174.207 174.600 0.027 0.000 1.135 4 S CA -0.715 57.498 58.200 0.022 0.000 0.858 4 S CB 1.224 64.434 63.200 0.017 0.000 1.114 4 S HN 0.611 nan 8.310 nan 0.000 0.468 5 L N 1.999 123.239 121.223 0.029 0.000 1.768 5 L HA 0.436 4.776 4.340 0.000 0.000 0.178 5 L C 0.787 177.680 176.870 0.037 0.000 1.256 5 L CA -0.318 54.544 54.840 0.038 0.000 1.175 5 L CB -0.321 41.770 42.059 0.053 0.000 2.460 5 L HN 0.851 nan 8.230 nan 0.000 0.499 6 K N 0.260 120.679 120.400 0.032 0.000 8.174 6 K HA -0.118 4.202 4.320 0.000 0.000 0.209 6 K C -0.739 175.878 176.600 0.028 0.000 1.574 6 K CA 1.123 57.427 56.287 0.028 0.000 0.982 6 K CB -0.718 31.799 32.500 0.028 0.000 0.381 6 K HN 0.252 nan 8.250 nan 0.000 0.468 7 K N -0.001 120.419 120.400 0.033 0.000 2.764 7 K HA 0.576 4.896 4.320 0.000 0.000 0.239 7 K C -0.082 176.541 176.600 0.038 0.000 1.048 7 K CA -0.024 56.280 56.287 0.030 0.000 1.057 7 K CB 1.751 34.265 32.500 0.022 0.000 1.251 7 K HN 0.684 nan 8.250 nan 0.000 0.524 8 G N 1.072 109.898 108.800 0.043 0.000 3.268 8 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 8 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 8 G C 0.010 174.952 174.900 0.070 0.000 0.942 8 G CA -0.371 44.758 45.100 0.049 0.000 0.918 8 G HN 0.365 nan 8.290 nan 0.000 0.658 9 V N 1.722 121.679 119.914 0.072 0.000 5.364 9 V HA -0.200 3.920 4.120 0.000 0.000 0.156 9 V C 1.152 177.322 176.094 0.126 0.000 0.781 9 V CA 1.009 63.366 62.300 0.094 0.000 0.612 9 V CB -1.649 30.208 31.823 0.057 0.000 0.269 9 V HN 0.545 nan 8.190 nan 0.000 0.320 10 F N 3.676 123.636 119.950 0.017 0.000 2.594 10 F HA 0.174 4.701 4.527 0.000 0.000 0.384 10 F C 0.459 176.271 175.800 0.021 0.000 1.060 10 F CA 0.854 58.864 58.000 0.017 0.000 1.278 10 F CB 0.442 39.455 39.000 0.022 0.000 0.977 10 F HN 0.180 nan 8.300 nan 0.000 0.576 11 V N 4.874 124.522 119.914 -0.443 0.000 2.697 11 V HA 0.101 4.221 4.120 0.000 0.000 0.300 11 V C -1.179 174.643 176.094 -0.452 0.000 1.115 11 V CA -1.201 60.981 62.300 -0.197 0.000 0.912 11 V CB 1.927 33.685 31.823 -0.109 0.000 1.024 11 V HN 0.558 nan 8.190 nan 0.000 0.431 12 D N 3.245 123.585 120.400 -0.100 0.000 2.358 12 D HA 0.203 4.843 4.640 0.000 0.000 0.258 12 D C 0.716 176.886 176.300 -0.217 0.000 1.223 12 D CA -0.072 53.836 54.000 -0.153 0.000 0.886 12 D CB 0.926 41.798 40.800 0.119 0.000 1.120 12 D HN 0.754 nan 8.370 nan 0.000 0.482 13 D N 1.609 121.823 120.400 -0.310 0.000 2.407 13 D HA -0.187 4.453 4.640 0.000 0.000 0.234 13 D C 1.018 177.243 176.300 -0.125 0.000 1.029 13 D CA 0.636 54.517 54.000 -0.198 0.000 0.937 13 D CB -0.131 40.559 40.800 -0.182 0.000 0.882 13 D HN 0.486 nan 8.370 nan 0.000 0.531 14 H N 0.794 119.868 119.070 0.007 0.000 2.253 14 H HA -0.073 4.483 4.556 0.000 0.000 0.296 14 H C 2.034 177.366 175.328 0.007 0.000 1.074 14 H CA 1.730 57.792 56.048 0.024 0.000 1.263 14 H CB -0.370 29.431 29.762 0.066 0.000 1.363 14 H HN 0.299 nan 8.280 nan 0.000 0.489 15 L N -0.424 120.897 121.223 0.162 0.000 2.341 15 L HA 0.076 4.416 4.340 0.000 0.000 0.214 15 L C 2.282 179.149 176.870 -0.005 0.000 1.115 15 L CA 0.761 55.636 54.840 0.057 0.000 0.820 15 L CB -1.333 40.758 42.059 0.055 0.000 0.944 15 L HN 0.016 nan 8.230 nan 0.000 0.452 16 L N 1.631 122.846 121.223 -0.013 0.000 1.948 16 L HA -0.201 4.139 4.340 0.000 0.000 0.212 16 L C 2.826 179.672 176.870 -0.039 0.000 1.074 16 L CA 2.390 57.206 54.840 -0.039 0.000 0.753 16 L CB -1.084 40.934 42.059 -0.069 0.000 0.888 16 L HN 0.676 nan 8.230 nan 0.000 0.432 17 E N -0.407 119.769 120.200 -0.039 0.000 2.209 17 E HA -0.327 4.023 4.350 0.000 0.000 0.196 17 E C 2.108 178.693 176.600 -0.024 0.000 0.993 17 E CA 1.728 58.110 56.400 -0.030 0.000 0.819 17 E CB -0.544 29.138 29.700 -0.029 0.000 0.745 17 E HN 0.621 nan 8.360 nan 0.000 0.477 18 K N 0.793 121.180 120.400 -0.022 0.000 2.217 18 K HA -0.048 4.272 4.320 0.000 0.000 0.202 18 K C 1.980 178.535 176.600 -0.076 0.000 1.051 18 K CA 0.910 57.178 56.287 -0.031 0.000 0.952 18 K CB 0.231 32.724 32.500 -0.011 0.000 0.736 18 K HN 0.155 nan 8.250 nan 0.000 0.453 19 V N 1.499 121.356 119.914 -0.096 0.000 2.599 19 V HA -0.098 4.022 4.120 0.000 0.000 0.245 19 V C 1.841 177.892 176.094 -0.072 0.000 1.046 19 V CA 0.909 63.099 62.300 -0.182 0.000 1.065 19 V CB -0.066 31.641 31.823 -0.193 0.000 0.703 19 V HN 0.427 nan 8.190 nan 0.000 0.464 20 L N -0.771 120.439 121.223 -0.022 0.000 2.275 20 L HA 0.027 4.367 4.340 0.000 0.000 0.215 20 L C 2.050 178.929 176.870 0.014 0.000 1.119 20 L CA 1.752 56.600 54.840 0.014 0.000 0.790 20 L CB -1.313 40.748 42.059 0.003 0.000 0.919 20 L HN 0.295 nan 8.230 nan 0.000 0.443 21 E N 0.549 120.746 120.200 -0.004 0.000 2.107 21 E HA -0.061 4.289 4.350 0.000 0.000 0.191 21 E C 2.294 178.901 176.600 0.011 0.000 0.982 21 E CA 0.933 57.332 56.400 -0.000 0.000 0.809 21 E CB -0.217 29.477 29.700 -0.010 0.000 0.756 21 E HN 0.533 nan 8.360 nan 0.000 0.459 22 L N 1.390 122.618 121.223 0.008 0.000 2.093 22 L HA -0.171 4.169 4.340 0.000 0.000 0.208 22 L C 2.045 178.982 176.870 0.111 0.000 1.085 22 L CA 0.630 55.498 54.840 0.047 0.000 0.755 22 L CB -0.375 41.691 42.059 0.013 0.000 0.904 22 L HN 0.148 nan 8.230 nan 0.000 0.435 23 N N 0.585 119.363 118.700 0.129 0.000 2.084 23 N HA -0.172 4.568 4.740 0.000 0.000 0.190 23 N C 1.927 177.466 175.510 0.049 0.000 1.030 23 N CA 1.548 54.660 53.050 0.105 0.000 0.849 23 N CB -0.385 38.162 38.487 0.099 0.000 1.012 23 N HN 0.286 nan 8.380 nan 0.000 0.423 24 A N 0.725 123.567 122.820 0.036 0.000 2.042 24 A HA -0.215 4.105 4.320 0.000 0.000 0.222 24 A C 1.745 179.339 177.584 0.017 0.000 1.167 24 A CA 1.742 53.791 52.037 0.020 0.000 0.649 24 A CB -0.108 18.900 19.000 0.014 0.000 0.809 24 A HN 0.275 nan 8.150 nan 0.000 0.457 25 K N -2.357 118.057 120.400 0.023 0.000 4.643 25 K HA 0.556 4.876 4.320 0.000 0.000 0.226 25 K C 1.166 177.777 176.600 0.019 0.000 1.147 25 K CA 0.531 56.828 56.287 0.017 0.000 1.941 25 K CB -0.569 31.939 32.500 0.014 0.000 2.803 25 K HN 0.260 nan 8.250 nan 0.000 0.590 26 G N 0.009 108.823 108.800 0.024 0.000 3.212 26 G HA2 0.447 4.407 3.960 0.000 0.000 0.188 26 G HA3 0.447 4.407 3.960 0.000 0.000 0.188 26 G C -1.200 173.730 174.900 0.050 0.000 1.254 26 G CA -0.413 44.699 45.100 0.020 0.000 0.957 26 G HN 0.124 nan 8.290 nan 0.000 0.596 27 E N 0.910 121.127 120.200 0.028 0.000 2.114 27 E HA 0.242 4.592 4.350 0.000 0.000 0.266 27 E C -0.691 175.930 176.600 0.035 0.000 0.896 27 E CA -0.529 55.906 56.400 0.058 0.000 0.750 27 E CB 2.083 31.772 29.700 -0.018 0.000 1.121 27 E HN 0.462 nan 8.360 nan 0.000 0.413 28 K N 3.823 124.251 120.400 0.046 0.000 2.310 28 K HA 0.155 4.475 4.320 0.000 0.000 0.290 28 K C -0.176 176.414 176.600 -0.016 0.000 1.077 28 K CA -0.498 55.790 56.287 0.001 0.000 0.922 28 K CB 0.443 32.933 32.500 -0.016 0.000 1.057 28 K HN 0.300 nan 8.250 nan 0.000 0.479 29 R N 4.753 125.236 120.500 -0.029 0.000 2.513 29 R HA -0.004 4.336 4.340 0.000 0.000 0.333 29 R C -0.179 176.091 176.300 -0.049 0.000 0.925 29 R CA 0.260 56.333 56.100 -0.045 0.000 1.072 29 R CB -0.466 29.811 30.300 -0.040 0.000 0.914 29 R HN 0.624 nan 8.270 nan 0.000 0.408 30 L N 2.948 124.137 121.223 -0.057 0.000 0.595 30 L HA -0.234 4.106 4.340 0.000 0.000 0.356 30 L C -0.657 176.168 176.870 -0.075 0.000 1.004 30 L CA 0.345 55.147 54.840 -0.063 0.000 1.223 30 L CB -0.396 41.626 42.059 -0.062 0.000 0.049 30 L HN 0.687 nan 8.230 nan 0.000 0.097 31 I N 2.216 122.733 120.570 -0.089 0.000 2.714 31 I HA 0.145 4.315 4.170 0.000 0.000 0.274 31 I C 0.241 176.282 176.117 -0.126 0.000 1.261 31 I CA -0.396 60.845 61.300 -0.099 0.000 1.008 31 I CB 1.400 39.341 38.000 -0.098 0.000 1.289 31 I HN 0.561 nan 8.210 nan 0.000 0.529 32 K N 3.447 123.718 120.400 -0.216 0.000 2.472 32 K HA 0.355 4.675 4.320 0.000 0.000 0.280 32 K C -0.480 175.963 176.600 -0.263 0.000 1.028 32 K CA 0.262 56.300 56.287 -0.415 0.000 1.045 32 K CB 0.516 32.497 32.500 -0.865 0.000 0.902 32 K HN 0.363 nan 8.250 nan 0.000 0.478 33 T N 2.368 116.807 114.554 -0.191 0.000 2.883 33 T HA 0.297 4.647 4.350 0.000 0.000 0.296 33 T C -0.424 174.229 174.700 -0.078 0.000 1.117 33 T CA -0.861 61.233 62.100 -0.010 0.000 1.006 33 T CB 0.955 69.861 68.868 0.062 0.000 1.191 33 T HN 0.735 nan 8.240 nan 0.000 0.508 34 W N 0.548 121.890 121.300 0.071 0.000 2.714 34 W HA 0.227 4.887 4.660 0.000 0.000 0.353 34 W C 1.231 177.806 176.519 0.094 0.000 0.999 34 W CA -0.373 57.011 57.345 0.064 0.000 1.629 34 W CB 0.553 29.991 29.460 -0.036 0.000 1.106 34 W HN 0.544 nan 8.180 nan 0.000 0.545 35 S N 1.678 117.554 115.700 0.294 0.000 4.069 35 S HA 0.087 4.557 4.470 0.000 0.000 0.192 35 S C 1.443 176.174 174.600 0.217 0.000 1.441 35 S CA -0.077 58.299 58.200 0.293 0.000 0.994 35 S CB -0.363 63.050 63.200 0.356 0.000 1.456 35 S HN 0.163 nan 8.310 nan 0.000 0.458 36 R N 1.289 121.905 120.500 0.193 0.000 2.159 36 R HA 0.029 4.369 4.340 0.000 0.000 0.237 36 R C 1.735 178.124 176.300 0.148 0.000 1.131 36 R CA 0.937 57.128 56.100 0.152 0.000 0.982 36 R CB 0.009 30.392 30.300 0.138 0.000 0.868 36 R HN 0.367 nan 8.270 nan 0.000 0.453 37 R N 0.249 120.841 120.500 0.153 0.000 2.316 37 R HA 0.087 4.427 4.340 0.000 0.000 0.202 37 R C 0.292 176.705 176.300 0.188 0.000 1.029 37 R CA 0.226 56.397 56.100 0.119 0.000 1.018 37 R CB -0.005 30.321 30.300 0.045 0.000 0.888 37 R HN 0.038 nan 8.270 nan 0.000 0.471 38 S N 0.874 116.714 115.700 0.233 0.000 2.562 38 S HA 0.087 4.557 4.470 0.000 0.000 0.281 38 S C 0.211 174.928 174.600 0.195 0.000 1.333 38 S CA 0.177 58.528 58.200 0.251 0.000 1.052 38 S CB 1.275 64.589 63.200 0.189 0.000 0.884 38 S HN 0.063 nan 8.310 nan 0.000 0.506 39 T N 3.550 118.218 114.554 0.190 0.000 2.806 39 T HA 0.360 4.710 4.350 0.000 0.000 0.290 39 T C 0.476 175.235 174.700 0.099 0.000 0.966 39 T CA -0.331 61.856 62.100 0.144 0.000 1.060 39 T CB 0.225 69.172 68.868 0.132 0.000 0.927 39 T HN 0.392 nan 8.240 nan 0.000 0.485 40 I N 3.945 124.569 120.570 0.089 0.000 2.588 40 I HA 0.277 4.447 4.170 0.000 0.000 0.283 40 I C 0.390 176.532 176.117 0.042 0.000 1.119 40 I CA -0.250 61.081 61.300 0.052 0.000 1.419 40 I CB 0.634 38.650 38.000 0.027 0.000 1.394 40 I HN 0.349 nan 8.210 nan 0.000 0.562 41 V N 3.720 123.655 119.914 0.036 0.000 3.001 41 V HA 0.433 4.553 4.120 0.000 0.000 0.314 41 V C -2.283 173.832 176.094 0.035 0.000 1.099 41 V CA -1.878 60.440 62.300 0.030 0.000 0.989 41 V CB 1.292 33.129 31.823 0.023 0.000 1.040 41 V HN 0.435 nan 8.190 nan 0.000 0.434 42 P HA -0.266 nan 4.420 nan 0.000 0.219 42 P C 1.534 178.858 177.300 0.039 0.000 1.161 42 P CA 2.562 65.678 63.100 0.026 0.000 0.909 42 P CB 0.101 31.811 31.700 0.017 0.000 0.793 43 E N -0.286 119.944 120.200 0.050 0.000 2.049 43 E HA -0.223 4.128 4.350 0.000 0.000 0.198 43 E C 1.963 178.664 176.600 0.168 0.000 1.007 43 E CA 1.545 57.995 56.400 0.083 0.000 0.809 43 E CB -1.582 28.166 29.700 0.079 0.000 0.749 43 E HN 0.345 nan 8.360 nan 0.000 0.450 44 M N 1.200 120.899 119.600 0.164 0.000 2.195 44 M HA -0.091 4.389 4.480 0.000 0.000 0.260 44 M C 0.885 177.312 176.300 0.210 0.000 1.066 44 M CA 0.624 56.066 55.300 0.236 0.000 1.089 44 M CB -0.499 32.159 32.600 0.096 0.000 1.377 44 M HN -0.153 nan 8.290 nan 0.000 0.411 45 V N 0.958 120.931 119.914 0.098 0.000 3.083 45 V HA -0.047 4.073 4.120 0.000 0.000 0.303 45 V C 1.555 177.659 176.094 0.017 0.000 1.151 45 V CA 1.464 63.802 62.300 0.064 0.000 1.275 45 V CB 0.048 31.892 31.823 0.035 0.000 0.950 45 V HN 0.817 nan 8.190 nan 0.000 0.506 46 G N 2.060 110.929 108.800 0.114 0.000 2.507 46 G HA2 -0.265 3.695 3.960 0.000 0.000 0.240 46 G HA3 -0.265 3.695 3.960 0.000 0.000 0.240 46 G C 0.497 175.325 174.900 -0.120 0.000 1.119 46 G CA 0.483 45.627 45.100 0.073 0.000 0.664 46 G HN 0.781 nan 8.290 nan 0.000 0.516 47 H N 0.482 119.533 119.070 -0.032 0.000 2.190 47 H HA 0.443 4.999 4.556 0.000 0.000 0.357 47 H C 0.367 175.585 175.328 -0.183 0.000 1.993 47 H CA 1.345 57.330 56.048 -0.105 0.000 1.395 47 H CB 0.038 29.768 29.762 -0.053 0.000 1.620 47 H HN 0.229 nan 8.280 nan 0.000 0.530 48 T N 1.443 116.013 114.554 0.027 0.000 3.686 48 T HA 0.266 4.617 4.350 0.000 0.000 0.248 48 T C 0.384 175.065 174.700 -0.032 0.000 1.090 48 T CA -0.416 61.648 62.100 -0.060 0.000 1.659 48 T CB -0.201 68.581 68.868 -0.142 0.000 0.780 48 T HN 0.262 nan 8.240 nan 0.000 0.632 49 I N 2.343 122.904 120.570 -0.016 0.000 2.556 49 I HA 0.422 4.592 4.170 0.000 0.000 0.284 49 I C 0.833 176.940 176.117 -0.017 0.000 1.114 49 I CA -0.355 60.928 61.300 -0.030 0.000 1.418 49 I CB 0.742 38.729 38.000 -0.022 0.000 1.394 49 I HN 0.460 nan 8.210 nan 0.000 0.552 50 A N 7.479 130.282 122.820 -0.029 0.000 2.252 50 A HA 0.616 4.936 4.320 0.000 0.000 0.309 50 A C -0.260 177.354 177.584 0.050 0.000 1.285 50 A CA -0.527 51.513 52.037 0.004 0.000 0.900 50 A CB 0.593 19.577 19.000 -0.028 0.000 1.157 50 A HN 0.563 nan 8.150 nan 0.000 0.536 51 V N 0.582 120.532 119.914 0.061 0.000 2.713 51 V HA 0.570 4.690 4.120 0.000 0.000 0.307 51 V C -0.340 175.745 176.094 -0.014 0.000 1.052 51 V CA -1.060 61.264 62.300 0.041 0.000 0.967 51 V CB 1.009 32.862 31.823 0.050 0.000 1.019 51 V HN 0.690 nan 8.190 nan 0.000 0.459 52 Y N 2.516 122.600 120.300 -0.361 0.000 2.299 52 Y HA 0.369 4.919 4.550 0.000 0.000 0.326 52 Y C 1.375 177.137 175.900 -0.230 0.000 1.164 52 Y CA -0.656 57.122 58.100 -0.537 0.000 1.234 52 Y CB 1.254 39.232 38.460 -0.804 0.000 1.219 52 Y HN 0.828 nan 8.280 nan 0.000 0.497 53 N N 2.159 120.549 118.700 -0.516 0.000 2.395 53 N HA 0.126 4.866 4.740 0.000 0.000 0.175 53 N C 0.789 176.041 175.510 -0.431 0.000 1.029 53 N CA 0.592 53.429 53.050 -0.355 0.000 0.897 53 N CB 0.342 38.643 38.487 -0.310 0.000 0.991 53 N HN 0.935 nan 8.380 nan 0.000 0.441 54 G N 0.915 109.128 108.800 -0.978 0.000 2.227 54 G HA2 -0.185 3.775 3.960 0.000 0.000 0.168 54 G HA3 -0.185 3.775 3.960 0.000 0.000 0.168 54 G C 0.631 175.015 174.900 -0.859 0.000 1.006 54 G CA 0.217 44.927 45.100 -0.651 0.000 0.684 54 G HN 0.297 nan 8.290 nan 0.000 0.489 55 K N -1.120 118.575 120.400 -1.174 0.000 2.665 55 K HA 0.263 4.583 4.320 0.000 0.000 0.197 55 K C 0.054 176.405 176.600 -0.415 0.000 1.463 55 K CA 0.238 56.191 56.287 -0.557 0.000 1.107 55 K CB 0.380 32.722 32.500 -0.264 0.000 1.584 55 K HN 0.236 nan 8.250 nan 0.000 0.558 56 Q N 0.032 119.523 119.800 -0.514 0.000 2.528 56 Q HA 0.302 4.642 4.340 0.000 0.000 0.289 56 Q C -1.213 174.703 176.000 -0.139 0.000 1.091 56 Q CA -0.667 55.053 55.803 -0.140 0.000 0.797 56 Q CB 1.667 30.362 28.738 -0.072 0.000 1.466 56 Q HN 0.240 nan 8.270 nan 0.000 0.436 57 H N 0.716 119.833 119.070 0.080 0.000 2.488 57 H HA 0.438 4.994 4.556 0.000 0.000 0.322 57 H C -0.358 174.958 175.328 -0.021 0.000 1.078 57 H CA -0.328 55.722 56.048 0.004 0.000 1.260 57 H CB 1.551 31.264 29.762 -0.081 0.000 1.425 57 H HN 0.350 nan 8.280 nan 0.000 0.471 58 V N 2.341 122.299 119.914 0.073 0.000 2.513 58 V HA 0.447 4.567 4.120 0.000 0.000 0.299 58 V C -2.523 173.601 176.094 0.050 0.000 1.035 58 V CA -2.589 59.740 62.300 0.049 0.000 0.889 58 V CB 1.996 33.836 31.823 0.030 0.000 0.988 58 V HN 0.544 nan 8.190 nan 0.000 0.440 59 P HA 0.208 nan 4.420 nan 0.000 0.270 59 P C -0.633 176.700 177.300 0.056 0.000 1.242 59 P CA 0.137 63.257 63.100 0.034 0.000 0.768 59 P CB 1.288 33.006 31.700 0.029 0.000 0.820 60 V N 5.990 125.934 119.914 0.049 0.000 2.340 60 V HA 0.143 4.263 4.120 0.000 0.000 0.277 60 V C -0.036 176.110 176.094 0.087 0.000 1.017 60 V CA -0.888 61.451 62.300 0.064 0.000 0.820 60 V CB 0.673 32.511 31.823 0.026 0.000 1.028 60 V HN 0.496 nan 8.190 nan 0.000 0.436 61 Y N 5.615 125.904 120.300 -0.018 0.000 2.697 61 Y HA 0.260 4.810 4.550 0.000 0.000 0.349 61 Y C 0.432 176.298 175.900 -0.057 0.000 1.120 61 Y CA -0.681 57.407 58.100 -0.020 0.000 1.468 61 Y CB 0.677 39.136 38.460 -0.003 0.000 1.182 61 Y HN 0.661 nan 8.280 nan 0.000 0.525 62 I N 7.413 128.167 120.570 0.306 0.000 2.436 62 I HA 0.137 4.307 4.170 0.000 0.000 0.289 62 I C -0.334 175.866 176.117 0.139 0.000 1.083 62 I CA 0.382 61.740 61.300 0.097 0.000 1.372 62 I CB 0.474 38.492 38.000 0.030 0.000 1.408 62 I HN 0.506 nan 8.210 nan 0.000 0.516 63 T N 5.381 119.936 114.554 0.001 0.000 2.944 63 T HA 0.220 4.570 4.350 0.000 0.000 0.284 63 T C 0.834 175.536 174.700 0.003 0.000 1.010 63 T CA -0.315 61.766 62.100 -0.031 0.000 1.025 63 T CB 1.506 70.315 68.868 -0.097 0.000 1.079 63 T HN 0.629 nan 8.240 nan 0.000 0.516 64 E N 1.440 121.641 120.200 0.001 0.000 2.338 64 E HA -0.112 4.238 4.350 0.000 0.000 0.197 64 E C 1.712 178.323 176.600 0.019 0.000 1.007 64 E CA 0.900 57.306 56.400 0.010 0.000 0.849 64 E CB -0.051 29.651 29.700 0.004 0.000 0.774 64 E HN 0.582 nan 8.360 nan 0.000 0.506 65 N N 0.237 118.954 118.700 0.027 0.000 2.353 65 N HA -0.087 4.653 4.740 0.000 0.000 0.185 65 N C 1.278 176.854 175.510 0.110 0.000 1.098 65 N CA 0.640 53.720 53.050 0.050 0.000 0.872 65 N CB -0.164 38.349 38.487 0.044 0.000 0.970 65 N HN 0.411 nan 8.380 nan 0.000 0.467 66 M N -1.571 118.109 119.600 0.133 0.000 2.405 66 M HA 0.381 4.861 4.480 0.000 0.000 0.292 66 M C -0.608 175.797 176.300 0.175 0.000 1.111 66 M CA -0.420 55.056 55.300 0.294 0.000 0.979 66 M CB 0.534 33.319 32.600 0.308 0.000 1.426 66 M HN -0.321 nan 8.290 nan 0.000 0.509 67 V N 2.517 122.466 119.914 0.060 0.000 2.763 67 V HA 0.396 4.516 4.120 0.000 0.000 0.306 67 V C 1.384 177.467 176.094 -0.018 0.000 1.059 67 V CA 1.506 63.821 62.300 0.024 0.000 1.138 67 V CB 0.481 32.311 31.823 0.012 0.000 0.940 67 V HN 0.877 nan 8.190 nan 0.000 0.489 68 G N 2.851 111.655 108.800 0.005 0.000 2.345 68 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 68 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 68 G C 0.256 175.170 174.900 0.024 0.000 1.058 68 G CA -0.027 45.058 45.100 -0.024 0.000 0.632 68 G HN 0.714 nan 8.290 nan 0.000 0.508 69 H N 1.988 121.143 119.070 0.141 0.000 2.815 69 H HA 0.411 4.967 4.556 0.000 0.000 0.350 69 H C 0.788 176.237 175.328 0.202 0.000 1.080 69 H CA 0.358 56.534 56.048 0.214 0.000 1.433 69 H CB 0.912 30.926 29.762 0.421 0.000 1.432 69 H HN 0.232 nan 8.280 nan 0.000 0.592 70 K N 2.167 122.761 120.400 0.323 0.000 2.355 70 K HA 0.112 4.432 4.320 0.000 0.000 0.270 70 K C 0.738 177.496 176.600 0.264 0.000 1.003 70 K CA -0.276 56.152 56.287 0.235 0.000 0.957 70 K CB 0.452 33.060 32.500 0.180 0.000 0.939 70 K HN 0.379 nan 8.250 nan 0.000 0.482 71 L N 1.263 122.596 121.223 0.184 0.000 2.435 71 L HA 0.034 4.374 4.340 0.000 0.000 0.258 71 L C 1.407 178.403 176.870 0.210 0.000 1.257 71 L CA 1.180 56.110 54.840 0.150 0.000 0.823 71 L CB -0.216 41.907 42.059 0.107 0.000 1.111 71 L HN 0.934 nan 8.230 nan 0.000 0.543 72 G N -0.209 108.708 108.800 0.194 0.000 2.564 72 G HA2 -0.387 3.573 3.960 0.000 0.000 0.273 72 G HA3 -0.387 3.573 3.960 0.000 0.000 0.273 72 G C 0.412 175.492 174.900 0.300 0.000 1.242 72 G CA 0.615 45.827 45.100 0.187 0.000 0.951 72 G HN 1.005 nan 8.290 nan 0.000 0.564 73 E N -2.828 117.466 120.200 0.156 0.000 3.708 73 E HA -0.297 4.053 4.350 0.000 0.000 0.307 73 E C 0.972 177.485 176.600 -0.145 0.000 0.696 73 E CA 2.389 58.809 56.400 0.034 0.000 1.048 73 E CB -0.790 28.965 29.700 0.091 0.000 1.556 73 E HN 0.719 nan 8.360 nan 0.000 0.448 74 F N -1.132 118.806 119.950 -0.019 0.000 2.798 74 F HA 0.435 4.962 4.527 0.000 0.000 0.328 74 F C 0.544 176.336 175.800 -0.013 0.000 1.098 74 F CA 0.429 58.417 58.000 -0.021 0.000 1.172 74 F CB 1.392 40.392 39.000 -0.001 0.000 1.072 74 F HN 0.096 nan 8.300 nan 0.000 0.555 75 A N 1.045 123.944 122.820 0.131 0.000 2.978 75 A HA 0.621 4.941 4.320 0.000 0.000 0.341 75 A C -2.556 175.030 177.584 0.003 0.000 1.105 75 A CA -1.425 50.646 52.037 0.057 0.000 0.819 75 A CB -0.502 18.528 19.000 0.051 0.000 1.080 75 A HN -0.111 nan 8.150 nan 0.000 0.476 76 P HA 0.105 nan 4.420 nan 0.000 0.266 76 P C 0.928 178.202 177.300 -0.043 0.000 1.193 76 P CA 0.492 63.573 63.100 -0.033 0.000 0.770 76 P CB 0.924 32.605 31.700 -0.033 0.000 0.836 77 T N 1.154 115.683 114.554 -0.042 0.000 2.980 77 T HA 0.054 4.404 4.350 0.000 0.000 0.239 77 T C 0.646 175.320 174.700 -0.044 0.000 1.011 77 T CA 0.297 62.365 62.100 -0.054 0.000 1.171 77 T CB -0.005 68.837 68.868 -0.043 0.000 0.873 77 T HN 0.334 nan 8.240 nan 0.000 0.431 78 R N 2.405 122.889 120.500 -0.026 0.000 2.734 78 R HA 0.299 4.639 4.340 0.000 0.000 0.266 78 R C -0.460 175.844 176.300 0.008 0.000 1.044 78 R CA 0.377 56.472 56.100 -0.009 0.000 1.128 78 R CB -0.514 29.784 30.300 -0.003 0.000 1.010 78 R HN 0.113 nan 8.270 nan 0.000 0.461 79 T N 2.942 117.511 114.554 0.024 0.000 3.060 79 T HA 0.221 4.571 4.350 0.000 0.000 0.367 79 T C -1.320 173.433 174.700 0.088 0.000 1.229 79 T CA -0.389 61.727 62.100 0.027 0.000 1.104 79 T CB -0.225 68.643 68.868 0.000 0.000 1.083 79 T HN 0.404 nan 8.240 nan 0.000 0.524 80 Y N 2.497 122.753 120.300 -0.072 0.000 2.338 80 Y HA 0.516 5.066 4.550 0.000 0.000 0.333 80 Y C 0.381 176.222 175.900 -0.098 0.000 0.968 80 Y CA -1.546 56.495 58.100 -0.099 0.000 1.123 80 Y CB 1.116 39.511 38.460 -0.108 0.000 1.165 80 Y HN 0.427 nan 8.280 nan 0.000 0.452 81 R N 3.641 123.755 120.500 -0.643 0.000 2.596 81 R HA 0.470 4.810 4.340 0.000 0.000 0.369 81 R C -0.223 175.629 176.300 -0.746 0.000 1.042 81 R CA 0.136 55.880 56.100 -0.593 0.000 1.120 81 R CB 0.851 30.986 30.300 -0.275 0.000 1.353 81 R HN 0.945 nan 8.270 nan 0.000 0.564 82 G N -0.103 107.864 108.800 -1.388 0.000 2.587 82 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 82 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 82 G C -0.401 174.347 174.900 -0.252 0.000 1.236 82 G CA -0.904 43.771 45.100 -0.708 0.000 0.820 82 G HN 0.241 nan 8.290 nan 0.000 0.645 83 H N 0.513 119.657 119.070 0.124 0.000 2.582 83 H HA 0.208 4.764 4.556 0.000 0.000 0.269 83 H C 2.260 177.614 175.328 0.044 0.000 0.962 83 H CA 0.870 56.989 56.048 0.117 0.000 1.230 83 H CB 0.170 30.008 29.762 0.127 0.000 1.445 83 H HN 0.969 nan 8.280 nan 0.000 0.528 84 G N 1.394 110.269 108.800 0.125 0.000 2.765 84 G HA2 0.081 4.041 3.960 0.000 0.000 0.230 84 G HA3 0.081 4.041 3.960 0.000 0.000 0.230 84 G C 0.178 175.102 174.900 0.041 0.000 1.238 84 G CA 0.227 45.364 45.100 0.063 0.000 0.854 84 G HN 0.337 nan 8.290 nan 0.000 0.579 85 K N 0.000 120.418 120.400 0.030 0.000 2.780 85 K HA 0.000 4.320 4.320 0.000 0.000 0.191 85 K CA 0.000 56.299 56.287 0.020 0.000 0.838 85 K CB 0.000 32.517 32.500 0.029 0.000 1.064 85 K HN 0.000 nan 8.250 nan 0.000 0.543