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 1ocr_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG TGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 S N -2.004 113.699 115.700 0.005 0.000 3.576 2 S HA 0.952 5.422 4.470 -0.000 0.000 0.321 2 S C -1.172 173.432 174.600 0.006 0.000 1.174 2 S CA 0.880 59.083 58.200 0.006 0.000 1.102 2 S CB 0.811 64.014 63.200 0.005 0.000 1.467 2 S HN 2.742 nan 8.310 nan 0.000 0.701 3 A N -0.259 122.564 122.820 0.006 0.000 2.586 3 A HA 0.818 5.138 4.320 -0.000 0.000 0.296 3 A C -1.220 176.368 177.584 0.006 0.000 1.040 3 A CA 0.083 52.124 52.037 0.006 0.000 0.701 3 A CB 0.481 19.486 19.000 0.007 0.000 1.277 3 A HN 2.145 nan 8.150 nan 0.000 0.413 4 A N 1.570 124.394 122.820 0.006 0.000 1.819 4 A HA 0.511 4.831 4.320 -0.000 0.000 0.279 4 A C -0.674 176.915 177.584 0.009 0.000 1.037 4 A CA 0.092 52.133 52.037 0.007 0.000 0.917 4 A CB -0.523 18.480 19.000 0.006 0.000 1.193 4 A HN 1.438 nan 8.150 nan 0.000 0.343 5 K N 2.013 122.420 120.400 0.012 0.000 2.965 5 K HA 0.562 4.882 4.320 -0.000 0.000 0.216 5 K C 0.925 177.541 176.600 0.027 0.000 1.164 5 K CA -0.071 56.228 56.287 0.021 0.000 1.153 5 K CB 0.483 32.998 32.500 0.026 0.000 1.045 5 K HN 2.114 nan 8.250 nan 0.000 0.460 6 G N 1.422 110.233 108.800 0.018 0.000 2.562 6 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.250 6 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.250 6 G C -1.007 173.906 174.900 0.021 0.000 1.269 6 G CA 0.204 45.314 45.100 0.017 0.000 0.919 6 G HN 0.545 nan 8.290 nan 0.000 0.574 7 D N -1.723 118.694 120.400 0.029 0.000 2.506 7 D HA 0.611 5.251 4.640 -0.000 0.000 0.254 7 D C -0.082 176.279 176.300 0.102 0.000 1.089 7 D CA 0.015 54.049 54.000 0.057 0.000 1.050 7 D CB 0.610 41.463 40.800 0.087 0.000 1.221 7 D HN 0.978 nan 8.370 nan 0.000 0.589 8 H N -1.105 117.907 119.070 -0.098 0.000 3.359 8 H HA 0.059 4.615 4.556 -0.000 0.000 0.377 8 H C -0.173 175.036 175.328 -0.198 0.000 1.264 8 H CA 0.669 56.626 56.048 -0.151 0.000 1.271 8 H CB -0.975 28.673 29.762 -0.189 0.000 1.531 8 H HN 0.450 nan 8.280 nan 0.000 0.437 9 G N 0.894 109.520 108.800 -0.289 0.000 4.683 9 G HA2 0.578 4.538 3.960 -0.000 0.000 0.273 9 G HA3 0.578 4.538 3.960 -0.000 0.000 0.273 9 G C 0.245 174.893 174.900 -0.421 0.000 1.065 9 G CA 0.254 45.131 45.100 -0.371 0.000 0.837 9 G HN 0.825 nan 8.290 nan 0.000 0.526 10 G N -0.037 108.477 108.800 -0.476 0.000 2.596 10 G HA2 0.610 4.570 3.960 -0.000 0.000 0.296 10 G HA3 0.610 4.570 3.960 -0.000 0.000 0.296 10 G C -0.204 174.572 174.900 -0.207 0.000 1.513 10 G CA 0.577 45.574 45.100 -0.172 0.000 0.851 10 G HN 1.796 nan 8.290 nan 0.000 0.548 11 T N -2.256 112.372 114.554 0.123 0.000 0.877 11 T HA 0.401 4.751 4.350 -0.000 0.000 0.737 11 T C 0.819 175.570 174.700 0.084 0.000 0.986 11 T CA 1.099 63.261 62.100 0.104 0.000 3.897 11 T CB -1.443 67.442 68.868 0.028 0.000 2.204 11 T HN 3.117 nan 8.240 nan 0.000 0.386 12 G N 1.932 110.842 108.800 0.183 0.000 3.088 12 G HA2 0.541 4.501 3.960 -0.000 0.000 0.620 12 G HA3 0.541 4.501 3.960 -0.000 0.000 0.620 12 G C 0.558 175.596 174.900 0.232 0.000 1.375 12 G CA 0.487 45.681 45.100 0.155 0.000 1.016 12 G HN 2.040 nan 8.290 nan 0.000 0.590 13 A N 2.253 125.190 122.820 0.195 0.000 2.024 13 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 13 A C 2.299 180.002 177.584 0.199 0.000 1.164 13 A CA 2.365 54.529 52.037 0.212 0.000 0.643 13 A CB -0.214 18.866 19.000 0.132 0.000 0.806 13 A HN 1.206 nan 8.150 nan 0.000 0.451 14 R N -0.664 119.924 120.500 0.146 0.000 2.092 14 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 14 R C 2.028 178.413 176.300 0.141 0.000 1.119 14 R CA 2.136 58.317 56.100 0.135 0.000 0.970 14 R CB -0.751 29.600 30.300 0.084 0.000 0.864 14 R HN 0.408 nan 8.270 nan 0.000 0.440 15 T N -0.520 114.077 114.554 0.073 0.000 2.746 15 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 15 T C 1.035 175.687 174.700 -0.080 0.000 1.039 15 T CA 1.618 63.691 62.100 -0.046 0.000 1.142 15 T CB -0.292 68.466 68.868 -0.184 0.000 0.866 15 T HN 0.442 nan 8.240 nan 0.000 0.444 16 W N 1.384 122.737 121.300 0.088 0.000 2.595 16 W HA 0.161 4.821 4.660 -0.000 0.000 0.257 16 W C 2.626 179.163 176.519 0.031 0.000 1.267 16 W CA -0.148 57.227 57.345 0.049 0.000 1.300 16 W CB -0.060 29.404 29.460 0.006 0.000 1.120 16 W HN 0.035 nan 8.180 nan 0.000 0.618 17 R N -0.268 120.372 120.500 0.233 0.000 2.075 17 R HA -0.111 4.229 4.340 -0.000 0.000 0.226 17 R C 2.026 178.439 176.300 0.188 0.000 1.114 17 R CA 1.100 57.293 56.100 0.155 0.000 0.972 17 R CB -0.956 29.481 30.300 0.228 0.000 0.869 17 R HN 0.238 nan 8.270 nan 0.000 0.437 18 F N 1.595 121.589 119.950 0.074 0.000 2.095 18 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 18 F C 2.011 177.822 175.800 0.019 0.000 1.104 18 F CA 1.527 59.564 58.000 0.062 0.000 1.232 18 F CB -0.243 38.763 39.000 0.008 0.000 0.987 18 F HN -0.050 nan 8.300 nan 0.000 0.475 19 L N -0.873 120.403 121.223 0.089 0.000 2.093 19 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 19 L C 2.316 179.155 176.870 -0.051 0.000 1.085 19 L CA 1.558 56.378 54.840 -0.033 0.000 0.755 19 L CB -1.186 40.811 42.059 -0.103 0.000 0.904 19 L HN 0.138 nan 8.230 nan 0.000 0.435 20 T N -0.109 114.409 114.554 -0.060 0.000 2.708 20 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 20 T C 1.511 176.074 174.700 -0.229 0.000 1.037 20 T CA 1.625 63.609 62.100 -0.193 0.000 1.146 20 T CB -0.236 68.390 68.868 -0.403 0.000 0.865 20 T HN 0.118 nan 8.240 nan 0.000 0.435 21 F N 0.591 120.514 119.950 -0.045 0.000 2.569 21 F HA 0.332 4.859 4.527 -0.000 0.000 0.295 21 F C 2.454 178.160 175.800 -0.156 0.000 1.115 21 F CA 0.038 57.989 58.000 -0.082 0.000 1.450 21 F CB -0.551 38.408 39.000 -0.068 0.000 1.107 21 F HN 0.213 nan 8.300 nan 0.000 0.563 22 G N -1.249 107.487 108.800 -0.107 0.000 2.887 22 G HA2 0.149 4.109 3.960 -0.000 0.000 0.211 22 G HA3 0.149 4.109 3.960 -0.000 0.000 0.211 22 G C 1.185 175.993 174.900 -0.154 0.000 1.152 22 G CA 0.587 45.542 45.100 -0.241 0.000 0.769 22 G HN 0.307 nan 8.290 nan 0.000 0.541 23 L N -0.898 120.264 121.223 -0.101 0.000 2.678 23 L HA 0.629 4.969 4.340 -0.000 0.000 0.187 23 L C 2.634 179.488 176.870 -0.027 0.000 1.073 23 L CA 1.350 56.156 54.840 -0.056 0.000 0.883 23 L CB -0.595 41.436 42.059 -0.048 0.000 1.501 23 L HN 0.006 nan 8.230 nan 0.000 0.488 24 A N 0.707 123.514 122.820 -0.021 0.000 1.841 24 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 24 A C 2.153 179.735 177.584 -0.003 0.000 1.199 24 A CA 2.392 54.424 52.037 -0.007 0.000 0.621 24 A CB -1.229 17.766 19.000 -0.008 0.000 0.835 24 A HN 0.465 nan 8.150 nan 0.000 0.445 25 L N -0.581 120.643 121.223 0.002 0.000 2.042 25 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 25 L C -0.423 176.462 176.870 0.026 0.000 1.076 25 L CA 1.607 56.466 54.840 0.031 0.000 0.749 25 L CB -1.543 40.570 42.059 0.090 0.000 0.893 25 L HN 0.268 nan 8.230 nan 0.000 0.432 26 P HA -0.101 nan 4.420 nan 0.000 0.218 26 P C 1.763 179.057 177.300 -0.010 0.000 1.149 26 P CA 1.198 64.296 63.100 -0.002 0.000 0.817 26 P CB 0.126 31.816 31.700 -0.017 0.000 0.785 27 S N -0.861 114.834 115.700 -0.009 0.000 2.382 27 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 27 S C 1.946 176.541 174.600 -0.008 0.000 1.027 27 S CA 1.119 59.312 58.200 -0.011 0.000 0.991 27 S CB -1.110 62.087 63.200 -0.007 0.000 0.823 27 S HN -0.025 nan 8.310 nan 0.000 0.469 28 V N 1.888 121.803 119.914 0.002 0.000 2.427 28 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 28 V C 2.603 178.703 176.094 0.009 0.000 1.051 28 V CA 1.615 63.921 62.300 0.009 0.000 1.048 28 V CB -1.163 30.672 31.823 0.018 0.000 0.666 28 V HN 0.532 nan 8.190 nan 0.000 0.456 29 A N -0.207 122.616 122.820 0.005 0.000 1.898 29 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 29 A C 2.221 179.783 177.584 -0.037 0.000 1.181 29 A CA 1.574 53.608 52.037 -0.005 0.000 0.620 29 A CB -0.463 18.532 19.000 -0.009 0.000 0.819 29 A HN 0.479 nan 8.150 nan 0.000 0.442 30 L N -0.788 120.410 121.223 -0.042 0.000 2.017 30 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 30 L C 2.684 179.513 176.870 -0.069 0.000 1.073 30 L CA 1.496 56.297 54.840 -0.064 0.000 0.745 30 L CB -0.826 41.202 42.059 -0.052 0.000 0.894 30 L HN 0.467 nan 8.230 nan 0.000 0.432 31 C N -0.743 118.531 119.300 -0.044 0.000 2.419 31 C HA -0.122 4.338 4.460 -0.000 0.000 0.283 31 C C 2.885 177.860 174.990 -0.025 0.000 1.373 31 C CA 1.098 60.090 59.018 -0.043 0.000 1.781 31 C CB -0.882 26.845 27.740 -0.022 0.000 1.886 31 C HN 0.532 nan 8.230 nan 0.000 0.520 32 T N 1.013 115.567 114.554 0.000 0.000 2.812 32 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 32 T C 1.729 176.454 174.700 0.041 0.000 1.042 32 T CA 1.010 63.152 62.100 0.069 0.000 1.140 32 T CB -0.262 68.672 68.868 0.111 0.000 0.870 32 T HN 0.499 nan 8.240 nan 0.000 0.445 33 L N 1.704 122.857 121.223 -0.115 0.000 1.994 33 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 33 L C 2.295 179.024 176.870 -0.236 0.000 1.071 33 L CA 1.772 56.427 54.840 -0.309 0.000 0.745 33 L CB -0.483 41.411 42.059 -0.275 0.000 0.892 33 L HN 0.173 nan 8.230 nan 0.000 0.431 34 N N -0.633 117.955 118.700 -0.188 0.000 2.025 34 N HA -0.218 4.522 4.740 -0.000 0.000 0.194 34 N C 1.697 177.062 175.510 -0.241 0.000 1.044 34 N CA 2.027 54.903 53.050 -0.290 0.000 0.851 34 N CB -0.433 37.874 38.487 -0.298 0.000 1.036 34 N HN 0.310 nan 8.380 nan 0.000 0.422 35 S N -1.094 114.552 115.700 -0.089 0.000 2.571 35 S HA -0.070 4.400 4.470 -0.000 0.000 0.245 35 S C 0.618 175.327 174.600 0.180 0.000 0.976 35 S CA 0.723 58.939 58.200 0.027 0.000 0.954 35 S CB -0.462 62.767 63.200 0.048 0.000 0.756 35 S HN 0.698 nan 8.310 nan 0.000 0.535 36 W N -0.484 120.795 121.300 -0.036 0.000 2.661 36 W HA 0.427 5.087 4.660 -0.000 0.000 0.288 36 W C 0.051 176.586 176.519 0.027 0.000 1.014 36 W CA -0.370 56.971 57.345 -0.006 0.000 1.396 36 W CB -0.364 29.086 29.460 -0.016 0.000 0.963 36 W HN 0.103 nan 8.180 nan 0.000 0.584 37 L N 1.450 122.763 121.223 0.150 0.000 2.653 37 L HA 0.245 4.585 4.340 -0.000 0.000 0.232 37 L C 0.831 177.936 176.870 0.392 0.000 1.169 37 L CA 0.920 55.850 54.840 0.150 0.000 0.951 37 L CB -0.828 41.236 42.059 0.007 0.000 1.181 37 L HN -0.061 nan 8.230 nan 0.000 0.460 38 H N -3.635 115.486 119.070 0.084 0.000 2.237 38 H HA 0.321 4.877 4.556 -0.000 0.000 0.187 38 H C 0.801 176.169 175.328 0.067 0.000 0.879 38 H CA -0.385 55.700 56.048 0.061 0.000 0.932 38 H CB 0.363 30.154 29.762 0.048 0.000 1.159 38 H HN -0.087 nan 8.280 nan 0.000 0.388 39 S N 1.630 117.466 115.700 0.228 0.000 2.465 39 S HA 0.384 4.854 4.470 -0.000 0.000 0.307 39 S C 0.940 175.575 174.600 0.057 0.000 1.187 39 S CA 0.374 58.648 58.200 0.124 0.000 1.141 39 S CB 0.341 63.598 63.200 0.094 0.000 1.108 39 S HN 0.591 nan 8.310 nan 0.000 0.525 40 G N 2.110 110.928 108.800 0.031 0.000 2.694 40 G HA2 0.325 4.285 3.960 -0.000 0.000 0.212 40 G HA3 0.325 4.285 3.960 -0.000 0.000 0.212 40 G C -0.777 174.071 174.900 -0.086 0.000 2.030 40 G CA -0.041 45.040 45.100 -0.031 0.000 0.731 40 G HN 0.582 nan 8.290 nan 0.000 0.795 41 H N 0.006 119.091 119.070 0.025 0.000 3.042 41 H HA 0.365 4.921 4.556 -0.000 0.000 0.345 41 H C -0.535 174.802 175.328 0.015 0.000 1.052 41 H CA -0.733 55.325 56.048 0.015 0.000 1.311 41 H CB 1.533 31.297 29.762 0.004 0.000 1.810 41 H HN 0.593 nan 8.280 nan 0.000 0.505 42 R N 2.329 122.927 120.500 0.165 0.000 2.347 42 R HA 0.231 4.571 4.340 -0.000 0.000 0.304 42 R C -0.477 175.828 176.300 0.008 0.000 1.072 42 R CA -0.648 55.495 56.100 0.072 0.000 0.980 42 R CB 0.931 31.271 30.300 0.068 0.000 0.986 42 R HN 0.276 nan 8.270 nan 0.000 0.448 43 E N 3.794 123.999 120.200 0.010 0.000 2.465 43 E HA -0.064 4.286 4.350 -0.000 0.000 0.260 43 E C 0.068 176.651 176.600 -0.030 0.000 0.980 43 E CA 0.109 56.496 56.400 -0.022 0.000 0.927 43 E CB 0.584 30.281 29.700 -0.005 0.000 0.934 43 E HN 0.580 nan 8.360 nan 0.000 0.459 44 R N 3.460 123.912 120.500 -0.081 0.000 2.502 44 R HA 0.124 4.464 4.340 -0.000 0.000 0.292 44 R C -2.077 174.232 176.300 0.015 0.000 0.998 44 R CA -1.003 55.055 56.100 -0.070 0.000 1.056 44 R CB -0.520 29.638 30.300 -0.237 0.000 0.939 44 R HN 0.038 nan 8.270 nan 0.000 0.411 45 P HA -0.019 nan 4.420 nan 0.000 0.266 45 P C -0.694 176.756 177.300 0.250 0.000 1.195 45 P CA 0.084 63.286 63.100 0.169 0.000 0.768 45 P CB 0.694 32.505 31.700 0.186 0.000 0.838 46 A N 3.340 126.270 122.820 0.183 0.000 2.520 46 A HA 0.173 4.493 4.320 -0.000 0.000 0.245 46 A C -0.234 177.501 177.584 0.253 0.000 1.072 46 A CA -0.125 52.033 52.037 0.201 0.000 0.761 46 A CB -0.698 18.368 19.000 0.110 0.000 1.004 46 A HN 0.538 nan 8.150 nan 0.000 0.499 47 F N 3.731 123.779 119.950 0.163 0.000 2.445 47 F HA 0.546 5.073 4.527 0.000 0.000 0.359 47 F C -0.108 175.661 175.800 -0.051 0.000 1.101 47 F CA -0.744 57.280 58.000 0.040 0.000 1.177 47 F CB 0.527 39.530 39.000 0.004 0.000 1.110 47 F HN 0.513 nan 8.300 nan 0.000 0.522 48 I N 9.175 129.216 120.570 -0.882 0.000 2.512 48 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 48 I C -2.341 173.018 176.117 -1.262 0.000 1.069 48 I CA -2.568 58.164 61.300 -0.946 0.000 1.056 48 I CB 2.313 39.881 38.000 -0.721 0.000 1.229 48 I HN 0.417 nan 8.210 nan 0.000 0.429 49 P HA -0.014 nan 4.420 nan 0.000 0.238 49 P C -0.909 176.017 177.300 -0.624 0.000 1.649 49 P CA 0.354 62.975 63.100 -0.799 0.000 0.960 49 P CB -0.784 30.639 31.700 -0.462 0.000 1.911 50 Y N 0.615 120.624 120.300 -0.485 0.000 2.480 50 Y HA -0.020 4.530 4.550 -0.000 0.000 0.338 50 Y C 2.336 177.970 175.900 -0.443 0.000 1.220 50 Y CA 0.334 58.209 58.100 -0.375 0.000 1.430 50 Y CB 0.195 38.421 38.460 -0.390 0.000 1.311 50 Y HN 0.293 nan 8.280 nan 0.000 0.575 51 H N 1.201 120.359 119.070 0.146 0.000 2.535 51 H HA -0.064 4.492 4.556 -0.000 0.000 0.273 51 H C 1.476 176.853 175.328 0.081 0.000 0.983 51 H CA 1.252 57.352 56.048 0.087 0.000 1.238 51 H CB 0.177 29.999 29.762 0.100 0.000 1.412 51 H HN 0.766 nan 8.280 nan 0.000 0.562 52 H N -0.792 118.353 119.070 0.126 0.000 2.536 52 H HA 0.255 4.811 4.556 -0.000 0.000 0.276 52 H C 0.356 175.708 175.328 0.040 0.000 1.019 52 H CA 0.010 56.094 56.048 0.061 0.000 1.159 52 H CB -0.060 29.710 29.762 0.013 0.000 1.373 52 H HN 0.152 nan 8.280 nan 0.000 0.584 53 L N -0.072 121.010 121.223 -0.235 0.000 2.230 53 L HA 0.388 4.728 4.340 -0.000 0.000 0.255 53 L C 0.286 177.135 176.870 -0.036 0.000 1.039 53 L CA -1.682 53.066 54.840 -0.152 0.000 0.846 53 L CB 1.347 43.271 42.059 -0.224 0.000 1.419 53 L HN -0.076 nan 8.230 nan 0.000 0.435 54 R N 0.995 121.508 120.500 0.022 0.000 3.184 54 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 54 R C -0.665 175.662 176.300 0.044 0.000 0.907 54 R CA 0.330 56.465 56.100 0.059 0.000 0.618 54 R CB -1.962 28.377 30.300 0.065 0.000 1.016 54 R HN 0.256 nan 8.270 nan 0.000 0.469 55 I N 1.100 121.699 120.570 0.049 0.000 2.588 55 I HA 0.063 4.233 4.170 -0.000 0.000 0.283 55 I C 0.825 176.924 176.117 -0.031 0.000 1.119 55 I CA 0.424 61.737 61.300 0.021 0.000 1.419 55 I CB 0.712 38.730 38.000 0.029 0.000 1.394 55 I HN 0.210 nan 8.210 nan 0.000 0.562 56 R N 4.330 124.789 120.500 -0.067 0.000 2.850 56 R HA 0.171 4.511 4.340 -0.000 0.000 0.266 56 R C 0.566 176.787 176.300 -0.132 0.000 1.782 56 R CA -0.181 55.828 56.100 -0.152 0.000 1.310 56 R CB 1.051 31.272 30.300 -0.131 0.000 1.337 56 R HN 0.751 nan 8.270 nan 0.000 0.546 57 T N -2.203 112.263 114.554 -0.147 0.000 3.037 57 T HA 0.191 4.541 4.350 -0.000 0.000 0.251 57 T C 0.573 175.193 174.700 -0.133 0.000 1.079 57 T CA 0.222 62.258 62.100 -0.107 0.000 1.067 57 T CB 0.785 69.607 68.868 -0.077 0.000 0.948 57 T HN 0.316 nan 8.240 nan 0.000 0.496 58 K N 1.716 121.991 120.400 -0.208 0.000 2.570 58 K HA 0.442 4.762 4.320 -0.000 0.000 0.256 58 K C -3.160 173.231 176.600 -0.348 0.000 0.939 58 K CA -1.569 54.589 56.287 -0.214 0.000 0.833 58 K CB 1.826 34.226 32.500 -0.167 0.000 1.318 58 K HN -0.108 nan 8.250 nan 0.000 0.433 59 P HA 0.101 nan 4.420 nan 0.000 0.271 59 P C -0.631 176.423 177.300 -0.410 0.000 1.216 59 P CA -0.079 62.813 63.100 -0.347 0.000 0.776 59 P CB 0.198 31.778 31.700 -0.200 0.000 0.881 60 F N 0.850 120.534 119.950 -0.444 0.000 2.602 60 F HA -0.032 4.495 4.527 -0.000 0.000 0.367 60 F C 1.877 177.251 175.800 -0.711 0.000 1.126 60 F CA 0.478 57.973 58.000 -0.842 0.000 1.321 60 F CB -0.119 38.009 39.000 -1.454 0.000 1.094 60 F HN 0.275 nan 8.300 nan 0.000 0.594 61 S N 1.931 117.455 115.700 -0.293 0.000 2.871 61 S HA 0.241 4.711 4.470 -0.000 0.000 0.254 61 S C -0.971 173.807 174.600 0.296 0.000 1.088 61 S CA -0.542 57.697 58.200 0.064 0.000 1.166 61 S CB -1.293 62.040 63.200 0.221 0.000 0.826 61 S HN 0.613 nan 8.310 nan 0.000 0.471 62 W N -2.592 118.795 121.300 0.146 0.000 3.275 62 W HA 0.683 5.343 4.660 -0.000 0.000 0.306 62 W C 0.348 176.902 176.519 0.058 0.000 1.259 62 W CA -0.508 56.887 57.345 0.083 0.000 1.194 62 W CB 0.154 29.657 29.460 0.072 0.000 1.375 62 W HN 0.531 nan 8.180 nan 0.000 0.564 63 G N 2.175 111.130 108.800 0.258 0.000 2.583 63 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.292 63 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.292 63 G C 0.448 175.389 174.900 0.069 0.000 1.203 63 G CA 1.309 46.500 45.100 0.152 0.000 0.987 63 G HN 1.424 nan 8.290 nan 0.000 0.554 64 D N 1.636 122.075 120.400 0.064 0.000 2.325 64 D HA 0.360 5.000 4.640 -0.000 0.000 0.225 64 D C 1.714 177.981 176.300 -0.055 0.000 1.096 64 D CA 1.028 55.037 54.000 0.014 0.000 0.844 64 D CB -0.507 40.315 40.800 0.038 0.000 0.925 64 D HN 2.204 nan 8.370 nan 0.000 0.513 65 G N 1.218 109.957 108.800 -0.102 0.000 2.187 65 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.261 65 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.261 65 G C 0.745 175.594 174.900 -0.084 0.000 1.000 65 G CA 0.634 45.645 45.100 -0.149 0.000 0.718 65 G HN 0.531 nan 8.290 nan 0.000 0.519 66 N N -0.873 117.764 118.700 -0.105 0.000 2.118 66 N HA 0.160 4.900 4.740 -0.000 0.000 0.226 66 N C -0.034 175.294 175.510 -0.304 0.000 1.305 66 N CA -0.084 52.859 53.050 -0.178 0.000 0.890 66 N CB 0.575 38.877 38.487 -0.308 0.000 1.118 66 N HN 0.570 nan 8.380 nan 0.000 0.511 67 H N -0.309 118.722 119.070 -0.065 0.000 2.539 67 H HA 0.304 4.860 4.556 -0.000 0.000 0.332 67 H C 0.071 175.279 175.328 -0.200 0.000 1.031 67 H CA -0.713 55.206 56.048 -0.216 0.000 1.206 67 H CB 1.282 30.880 29.762 -0.272 0.000 1.446 67 H HN 0.056 nan 8.280 nan 0.000 0.496 68 T N -0.224 114.297 114.554 -0.055 0.000 2.795 68 T HA -0.073 4.277 4.350 -0.000 0.000 0.314 68 T C 1.343 176.164 174.700 0.201 0.000 1.069 68 T CA -0.347 61.664 62.100 -0.147 0.000 1.071 68 T CB 0.544 69.466 68.868 0.090 0.000 0.988 68 T HN 0.467 nan 8.240 nan 0.000 0.543 69 F N 0.572 120.599 119.950 0.128 0.000 2.065 69 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 69 F C 1.277 177.021 175.800 -0.094 0.000 1.112 69 F CA 1.433 59.408 58.000 -0.041 0.000 1.212 69 F CB -0.170 38.732 39.000 -0.163 0.000 0.975 69 F HN 0.543 nan 8.300 nan 0.000 0.476 70 F N -0.644 119.417 119.950 0.185 0.000 2.975 70 F HA 0.176 4.703 4.527 -0.000 0.000 0.311 70 F C 0.019 175.876 175.800 0.096 0.000 1.239 70 F CA -0.658 57.401 58.000 0.100 0.000 1.282 70 F CB -1.153 37.916 39.000 0.115 0.000 1.071 70 F HN -0.154 nan 8.300 nan 0.000 0.516 71 H N 1.607 120.752 119.070 0.125 0.000 3.070 71 H HA 0.057 4.613 4.556 -0.000 0.000 0.313 71 H C -0.001 175.371 175.328 0.074 0.000 0.997 71 H CA 0.357 56.468 56.048 0.106 0.000 1.438 71 H CB 0.324 30.131 29.762 0.076 0.000 1.455 71 H HN 0.201 nan 8.280 nan 0.000 0.575 72 N N 6.346 124.813 118.700 -0.390 0.000 2.518 72 N HA 0.224 4.964 4.740 -0.000 0.000 0.254 72 N C -2.236 173.014 175.510 -0.433 0.000 0.979 72 N CA -2.543 50.334 53.050 -0.288 0.000 0.930 72 N CB 1.587 40.022 38.487 -0.087 0.000 1.152 72 N HN 0.362 nan 8.380 nan 0.000 0.505 73 P HA -0.168 nan 4.420 nan 0.000 0.216 73 P C 1.201 178.486 177.300 -0.025 0.000 1.150 73 P CA 1.095 64.100 63.100 -0.159 0.000 0.843 73 P CB 0.347 32.021 31.700 -0.043 0.000 0.787 74 R N 0.229 120.682 120.500 -0.078 0.000 2.115 74 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 74 R C 1.419 177.677 176.300 -0.070 0.000 1.111 74 R CA 1.865 57.900 56.100 -0.109 0.000 0.976 74 R CB -0.178 30.035 30.300 -0.143 0.000 0.870 74 R HN 0.209 nan 8.270 nan 0.000 0.445 75 V N -3.605 116.326 119.914 0.029 0.000 3.502 75 V HA 0.315 4.435 4.120 -0.000 0.000 0.288 75 V C -0.490 175.764 176.094 0.267 0.000 1.461 75 V CA -0.319 62.071 62.300 0.150 0.000 1.029 75 V CB 0.133 31.987 31.823 0.051 0.000 0.843 75 V HN 0.093 nan 8.190 nan 0.000 0.438 76 N N 3.561 122.361 118.700 0.167 0.000 2.518 76 N HA 0.507 5.247 4.740 -0.000 0.000 0.254 76 N C -2.999 172.571 175.510 0.100 0.000 0.979 76 N CA -1.338 51.781 53.050 0.114 0.000 0.930 76 N CB 2.184 40.718 38.487 0.077 0.000 1.152 76 N HN 0.304 nan 8.380 nan 0.000 0.505 77 P HA 0.151 nan 4.420 nan 0.000 0.277 77 P C -0.558 176.655 177.300 -0.146 0.000 1.240 77 P CA -0.528 62.260 63.100 -0.520 0.000 0.798 77 P CB 1.220 32.330 31.700 -0.983 0.000 0.979 78 L N 4.474 125.594 121.223 -0.170 0.000 2.490 78 L HA 0.256 4.596 4.340 -0.000 0.000 0.245 78 L C -1.130 175.677 176.870 -0.104 0.000 1.185 78 L CA -1.807 52.967 54.840 -0.109 0.000 0.813 78 L CB -0.892 41.078 42.059 -0.148 0.000 1.233 78 L HN 0.292 nan 8.230 nan 0.000 0.489 79 P HA -0.091 nan 4.420 nan 0.000 0.222 79 P C 0.999 178.359 177.300 0.100 0.000 1.147 79 P CA 1.135 64.266 63.100 0.052 0.000 0.790 79 P CB 0.030 31.737 31.700 0.012 0.000 0.780 80 T N -5.088 109.434 114.554 -0.054 0.000 3.107 80 T HA 0.468 4.818 4.350 -0.000 0.000 0.249 80 T C 0.870 175.370 174.700 -0.333 0.000 1.096 80 T CA 0.227 62.285 62.100 -0.071 0.000 1.012 80 T CB -0.397 68.423 68.868 -0.080 0.000 0.977 80 T HN 0.259 nan 8.240 nan 0.000 0.527 81 G N 0.176 108.419 108.800 -0.928 0.000 2.423 81 G HA2 0.088 4.048 3.960 -0.000 0.000 0.684 81 G HA3 0.088 4.048 3.960 -0.000 0.000 0.684 81 G C -1.072 173.314 174.900 -0.857 0.000 1.309 81 G CA -1.121 42.932 45.100 -1.745 0.000 0.950 81 G HN 0.255 nan 8.290 nan 0.000 0.587 82 Y N 1.109 121.066 120.300 -0.571 0.000 2.757 82 Y HA 0.164 4.714 4.550 -0.000 0.000 0.344 82 Y C 2.170 177.993 175.900 -0.127 0.000 1.263 82 Y CA 1.195 59.160 58.100 -0.225 0.000 1.493 82 Y CB 0.498 38.878 38.460 -0.133 0.000 1.342 82 Y HN 0.700 nan 8.280 nan 0.000 0.627 83 E N 1.357 121.656 120.200 0.165 0.000 2.008 83 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 83 E C 0.402 177.047 176.600 0.074 0.000 0.986 83 E CA 1.131 57.602 56.400 0.118 0.000 0.807 83 E CB 0.198 30.010 29.700 0.186 0.000 0.766 83 E HN 0.462 nan 8.360 nan 0.000 0.450 84 K N 0.000 120.440 120.400 0.066 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.301 56.287 0.024 0.000 0.838 84 K CB 0.000 32.510 32.500 0.016 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543