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 2c7w_1_B DATA FIRST_RESID 13 DATA SEQUENCE KVVSWIDVYT RATcQPREVV VPLTVELMGT VAKQLVPSCV TVQRcGGCcP DATA SEQUENCE DDGLEcVPTG QHQVRMQILM IRYPSSQLGE MSLEEHSQcE cRPKKK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.612 176.600 0.020 0.000 0.988 13 K CA 0.000 56.296 56.287 0.015 0.000 0.838 13 K CB 0.000 32.508 32.500 0.013 0.000 1.064 14 V N 4.179 124.107 119.914 0.023 0.000 2.487 14 V HA 0.441 4.561 4.120 0.000 0.000 0.298 14 V C -0.333 175.782 176.094 0.036 0.000 1.028 14 V CA -0.854 61.464 62.300 0.031 0.000 0.860 14 V CB 1.801 33.643 31.823 0.032 0.000 0.991 14 V HN 0.485 nan 8.190 nan 0.000 0.427 15 V N 3.529 123.468 119.914 0.043 0.000 2.394 15 V HA 0.359 4.479 4.120 0.000 0.000 0.282 15 V C 0.636 176.773 176.094 0.073 0.000 1.031 15 V CA -0.275 62.053 62.300 0.046 0.000 0.881 15 V CB 1.731 33.576 31.823 0.037 0.000 0.982 15 V HN 0.899 nan 8.190 nan 0.000 0.451 16 S N 3.461 119.205 115.700 0.074 0.000 2.549 16 S HA 0.005 4.475 4.470 0.000 0.000 0.286 16 S C 0.712 175.406 174.600 0.157 0.000 1.314 16 S CA -0.188 58.080 58.200 0.114 0.000 1.062 16 S CB 0.176 63.430 63.200 0.090 0.000 0.865 16 S HN 0.799 nan 8.310 nan 0.000 0.498 17 W N 6.568 127.887 121.300 0.032 0.000 2.305 17 W HA -0.294 4.366 4.660 0.000 0.000 0.308 17 W C 1.614 178.182 176.519 0.082 0.000 1.226 17 W CA 2.311 59.684 57.345 0.047 0.000 1.253 17 W CB -0.631 28.841 29.460 0.019 0.000 1.146 17 W HN 0.842 nan 8.180 nan 0.000 0.507 18 I N -1.195 119.362 120.570 -0.021 0.000 2.151 18 I HA -0.309 3.862 4.170 0.000 0.000 0.243 18 I C 1.771 177.785 176.117 -0.173 0.000 1.080 18 I CA 2.390 63.567 61.300 -0.206 0.000 1.339 18 I CB -1.280 36.710 38.000 -0.017 0.000 1.039 18 I HN -0.112 nan 8.210 nan 0.000 0.409 19 D N 1.431 121.787 120.400 -0.073 0.000 2.144 19 D HA -0.104 4.537 4.640 0.000 0.000 0.200 19 D C 2.359 178.608 176.300 -0.085 0.000 0.978 19 D CA 1.161 55.124 54.000 -0.061 0.000 0.833 19 D CB -0.222 40.568 40.800 -0.018 0.000 0.961 19 D HN 0.234 nan 8.370 nan 0.000 0.470 20 V N 0.175 120.038 119.914 -0.084 0.000 2.358 20 V HA -0.244 3.876 4.120 0.000 0.000 0.246 20 V C 1.917 177.930 176.094 -0.136 0.000 1.047 20 V CA 1.316 63.574 62.300 -0.070 0.000 1.035 20 V CB -0.510 31.320 31.823 0.011 0.000 0.658 20 V HN 0.222 nan 8.190 nan 0.000 0.452 21 Y N 1.461 121.499 120.300 -0.436 0.000 2.109 21 Y HA -0.234 4.316 4.550 0.000 0.000 0.285 21 Y C 2.769 178.495 175.900 -0.291 0.000 1.131 21 Y CA 2.277 60.096 58.100 -0.467 0.000 1.121 21 Y CB -0.809 37.087 38.460 -0.941 0.000 0.987 21 Y HN 0.184 nan 8.280 nan 0.000 0.495 22 T N 0.498 114.886 114.554 -0.277 0.000 2.822 22 T HA -0.244 4.107 4.350 0.000 0.000 0.270 22 T C 1.951 176.514 174.700 -0.228 0.000 1.064 22 T CA 1.878 63.835 62.100 -0.239 0.000 1.131 22 T CB -0.268 68.525 68.868 -0.124 0.000 0.858 22 T HN 0.282 nan 8.240 nan 0.000 0.483 23 R N -0.120 120.263 120.500 -0.195 0.000 2.223 23 R HA 0.275 4.615 4.340 0.000 0.000 0.198 23 R C 2.216 178.423 176.300 -0.156 0.000 0.984 23 R CA 0.651 56.665 56.100 -0.142 0.000 1.018 23 R CB -0.003 30.241 30.300 -0.095 0.000 0.945 23 R HN 0.317 nan 8.270 nan 0.000 0.479 24 A N -0.208 122.486 122.820 -0.210 0.000 2.195 24 A HA 0.066 4.386 4.320 0.000 0.000 0.210 24 A C 0.870 178.309 177.584 -0.242 0.000 1.165 24 A CA 0.227 52.156 52.037 -0.180 0.000 0.806 24 A CB 0.130 19.050 19.000 -0.133 0.000 0.847 24 A HN 0.219 nan 8.150 nan 0.000 0.482 25 T N 0.148 114.471 114.554 -0.385 0.000 2.901 25 T HA 0.189 4.539 4.350 0.000 0.000 0.301 25 T C 0.423 175.001 174.700 -0.204 0.000 1.012 25 T CA -0.107 61.759 62.100 -0.389 0.000 1.135 25 T CB -0.267 68.249 68.868 -0.587 0.000 0.936 25 T HN 0.551 nan 8.240 nan 0.000 0.539 26 c N 7.459 125.975 118.600 -0.140 0.000 1.986 26 c HA 0.160 4.730 4.570 0.000 0.000 0.404 26 c C 0.257 174.307 174.090 -0.067 0.000 1.551 26 c CA 0.528 56.810 56.329 -0.077 0.000 1.457 26 c CB -2.239 40.241 42.510 -0.050 0.000 2.639 26 c HN 0.961 nan 8.230 nan 0.000 0.590 27 Q N 4.952 124.725 119.800 -0.045 0.000 2.874 27 Q HA 0.517 4.857 4.340 0.000 0.000 0.303 27 Q C -3.293 172.702 176.000 -0.008 0.000 0.876 27 Q CA -1.488 54.297 55.803 -0.030 0.000 0.765 27 Q CB 1.056 29.764 28.738 -0.049 0.000 1.478 27 Q HN 0.315 nan 8.270 nan 0.000 0.434 28 P HA 0.270 nan 4.420 nan 0.000 0.279 28 P C -1.349 175.943 177.300 -0.014 0.000 1.239 28 P CA -0.243 62.866 63.100 0.014 0.000 0.789 28 P CB 0.506 32.226 31.700 0.033 0.000 0.933 29 R N -0.429 120.052 120.500 -0.031 0.000 2.566 29 R HA 0.648 4.988 4.340 0.000 0.000 0.271 29 R C -0.690 175.581 176.300 -0.048 0.000 1.071 29 R CA -0.958 55.120 56.100 -0.037 0.000 0.915 29 R CB 0.473 30.750 30.300 -0.039 0.000 1.228 29 R HN 0.295 nan 8.270 nan 0.000 0.449 30 E N 2.034 122.211 120.200 -0.039 0.000 2.694 30 E HA 0.294 4.644 4.350 0.000 0.000 0.250 30 E C -0.525 176.047 176.600 -0.047 0.000 0.963 30 E CA 0.202 56.577 56.400 -0.041 0.000 0.949 30 E CB 0.444 30.127 29.700 -0.029 0.000 0.911 30 E HN 0.404 nan 8.360 nan 0.000 0.500 31 V N 2.935 122.814 119.914 -0.059 0.000 2.823 31 V HA 0.486 4.606 4.120 0.000 0.000 0.312 31 V C 0.101 176.165 176.094 -0.050 0.000 1.072 31 V CA -0.916 61.349 62.300 -0.058 0.000 0.937 31 V CB 2.354 34.129 31.823 -0.080 0.000 1.013 31 V HN 0.700 nan 8.190 nan 0.000 0.430 32 V N 4.121 124.012 119.914 -0.039 0.000 2.465 32 V HA 0.431 4.552 4.120 0.000 0.000 0.279 32 V C -0.247 175.827 176.094 -0.033 0.000 1.045 32 V CA -0.253 62.028 62.300 -0.032 0.000 0.938 32 V CB 1.743 33.552 31.823 -0.023 0.000 0.986 32 V HN 0.607 nan 8.190 nan 0.000 0.467 33 V N 7.818 127.713 119.914 -0.032 0.000 2.444 33 V HA 0.382 4.503 4.120 0.000 0.000 0.294 33 V C -2.501 173.581 176.094 -0.021 0.000 1.022 33 V CA -2.022 60.260 62.300 -0.030 0.000 0.850 33 V CB 2.089 33.890 31.823 -0.037 0.000 0.992 33 V HN 0.749 nan 8.190 nan 0.000 0.426 34 P HA 0.299 nan 4.420 nan 0.000 0.281 34 P C -0.352 176.941 177.300 -0.010 0.000 1.286 34 P CA -0.100 62.993 63.100 -0.012 0.000 0.772 34 P CB 0.467 32.161 31.700 -0.010 0.000 0.862 35 L N 2.924 124.142 121.223 -0.008 0.000 2.436 35 L HA 0.158 4.498 4.340 0.000 0.000 0.265 35 L C 1.108 177.976 176.870 -0.004 0.000 1.168 35 L CA -0.004 54.832 54.840 -0.006 0.000 0.815 35 L CB -0.248 41.808 42.059 -0.005 0.000 1.109 35 L HN 0.517 nan 8.230 nan 0.000 0.462 36 T N -0.320 114.233 114.554 -0.003 0.000 6.387 36 T HA -0.221 4.129 4.350 0.000 0.000 0.290 36 T C 0.291 174.990 174.700 -0.002 0.000 1.901 36 T CA 1.215 63.314 62.100 -0.002 0.000 3.035 36 T CB -1.610 67.257 68.868 -0.000 0.000 1.917 36 T HN 0.741 nan 8.240 nan 0.000 1.121 37 V N -1.740 118.171 119.914 -0.004 0.000 3.570 37 V HA 0.648 4.769 4.120 0.000 0.000 0.193 37 V C 1.917 178.008 176.094 -0.005 0.000 1.386 37 V CA 1.441 63.739 62.300 -0.004 0.000 1.285 37 V CB -0.977 nan 31.823 nan 0.000 1.237 37 V HN 0.398 nan 8.190 nan 0.000 0.553 38 E N 0.836 121.032 120.200 -0.008 0.000 2.007 38 E HA 0.244 4.594 4.350 0.000 0.000 0.203 38 E C 1.470 178.066 176.600 -0.007 0.000 1.020 38 E CA 2.643 59.037 56.400 -0.009 0.000 0.845 38 E CB -1.417 nan 29.700 nan 0.000 0.779 38 E HN 2.092 nan 8.360 nan 0.000 0.466 39 L N 0.340 121.559 121.223 -0.007 0.000 2.315 39 L HA 0.754 5.094 4.340 0.000 0.000 0.283 39 L C 2.643 179.511 176.870 -0.003 0.000 1.089 39 L CA 0.756 55.593 54.840 -0.004 0.000 0.833 39 L CB -1.110 nan 42.059 nan 0.000 1.170 39 L HN 1.046 nan 8.230 nan 0.000 0.442 40 M N 2.796 122.395 119.600 -0.002 0.000 2.252 40 M HA 0.006 4.486 4.480 0.000 0.000 0.255 40 M C 1.505 177.805 176.300 -0.000 0.000 1.085 40 M CA 2.159 57.459 55.300 -0.001 0.000 1.059 40 M CB -1.872 nan 32.600 nan 0.000 1.375 40 M HN 1.795 nan 8.290 nan 0.000 0.409 41 G N 0.256 109.056 108.800 -0.000 0.000 2.432 41 G HA2 0.395 4.356 3.960 0.000 0.000 0.239 41 G HA3 0.395 4.356 3.960 0.000 0.000 0.239 41 G C 0.461 175.361 174.900 0.000 0.000 1.291 41 G CA 0.461 45.561 45.100 0.000 0.000 0.863 41 G HN 1.266 nan 8.290 nan 0.000 0.560 42 T N 0.057 114.611 114.554 0.001 0.000 2.348 42 T HA -0.187 4.163 4.350 0.000 0.000 0.523 42 T C 1.112 175.812 174.700 0.001 0.000 0.831 42 T CA 0.550 62.651 62.100 0.001 0.000 2.766 42 T CB -0.814 68.055 68.868 0.001 0.000 1.696 42 T HN 0.705 nan 8.240 nan 0.000 0.448 43 V N 0.398 120.312 119.914 0.001 0.000 3.577 43 V HA 0.400 4.520 4.120 0.000 0.000 0.294 43 V C 1.343 177.438 176.094 0.002 0.000 1.317 43 V CA 0.614 62.915 62.300 0.001 0.000 1.169 43 V CB -0.405 31.418 31.823 0.001 0.000 1.011 43 V HN 1.019 nan 8.190 nan 0.000 0.426 44 A N 0.316 123.137 122.820 0.003 0.000 2.269 44 A HA 0.896 5.216 4.320 0.000 0.000 0.327 44 A C 0.228 177.815 177.584 0.005 0.000 1.112 44 A CA 0.142 52.182 52.037 0.004 0.000 0.865 44 A CB 0.930 19.933 19.000 0.005 0.000 1.227 44 A HN 0.366 nan 8.150 nan 0.000 0.498 45 K N -1.904 118.500 120.400 0.006 0.000 2.380 45 K HA 0.831 5.152 4.320 0.000 0.000 0.243 45 K C 0.413 177.019 176.600 0.011 0.000 1.071 45 K CA 0.787 57.079 56.287 0.008 0.000 0.942 45 K CB -0.008 nan 32.500 nan 0.000 1.324 45 K HN 2.434 nan 8.250 nan 0.000 0.517 46 Q N -1.431 118.377 119.800 0.012 0.000 2.468 46 Q HA 0.038 4.379 4.340 0.000 0.000 0.172 46 Q C -0.098 175.909 176.000 0.013 0.000 0.602 46 Q CA 0.805 56.618 55.803 0.017 0.000 1.378 46 Q CB -2.658 nan 28.738 nan 0.000 0.868 46 Q HN 0.755 nan 8.270 nan 0.000 1.111 47 L N 0.823 122.052 121.223 0.009 0.000 2.312 47 L HA 0.864 5.205 4.340 0.000 0.000 0.281 47 L C 0.246 177.120 176.870 0.006 0.000 1.070 47 L CA -1.282 53.562 54.840 0.006 0.000 0.805 47 L CB 1.960 44.021 42.059 0.003 0.000 1.174 47 L HN 0.201 nan 8.230 nan 0.000 0.434 48 V N 3.718 123.635 119.914 0.005 0.000 2.462 48 V HA 0.337 4.458 4.120 0.000 0.000 0.288 48 V C -2.069 174.026 176.094 0.002 0.000 1.020 48 V CA -1.167 61.135 62.300 0.004 0.000 0.857 48 V CB 1.791 33.618 31.823 0.007 0.000 1.013 48 V HN 0.649 nan 8.190 nan 0.000 0.431 49 P HA 0.231 nan 4.420 nan 0.000 0.278 49 P C 0.466 177.765 177.300 -0.001 0.000 1.258 49 P CA -0.401 62.699 63.100 0.000 0.000 0.811 49 P CB 1.433 33.132 31.700 -0.002 0.000 1.063 50 S N -0.761 114.938 115.700 -0.001 0.000 2.743 50 S HA 0.231 4.701 4.470 0.000 0.000 0.230 50 S C 0.682 175.280 174.600 -0.004 0.000 0.950 50 S CA -0.375 57.824 58.200 -0.001 0.000 0.976 50 S CB -1.712 61.488 63.200 -0.000 0.000 0.779 50 S HN 0.735 nan 8.310 nan 0.000 0.487 51 C N -0.800 118.496 119.300 -0.006 0.000 3.312 51 C HA 0.885 5.345 4.460 0.000 0.000 0.332 51 C C -0.709 174.275 174.990 -0.010 0.000 1.340 51 C CA -0.406 58.606 59.018 -0.009 0.000 1.265 51 C CB 1.112 28.846 27.740 -0.010 0.000 1.563 51 C HN 0.744 nan 8.230 nan 0.000 0.471 52 V N -1.154 118.751 119.914 -0.014 0.000 3.130 52 V HA 0.921 5.042 4.120 0.000 0.000 0.310 52 V C -0.495 175.587 176.094 -0.022 0.000 1.158 52 V CA -0.335 61.956 62.300 -0.015 0.000 1.029 52 V CB 1.545 33.360 31.823 -0.014 0.000 1.057 52 V HN 1.088 nan 8.190 nan 0.000 0.436 53 T N 1.852 116.393 114.554 -0.021 0.000 2.770 53 T HA 0.713 5.063 4.350 0.000 0.000 0.283 53 T C -0.711 173.969 174.700 -0.032 0.000 0.988 53 T CA -0.359 61.724 62.100 -0.027 0.000 0.957 53 T CB 1.226 70.081 68.868 -0.020 0.000 0.930 53 T HN 1.111 nan 8.240 nan 0.000 0.443 54 V N 3.649 123.533 119.914 -0.051 0.000 2.888 54 V HA 0.388 4.508 4.120 0.000 0.000 0.309 54 V C -0.825 175.211 176.094 -0.096 0.000 1.114 54 V CA -0.885 61.376 62.300 -0.066 0.000 0.940 54 V CB 2.273 34.047 31.823 -0.081 0.000 1.021 54 V HN 0.901 nan 8.190 nan 0.000 0.426 55 Q N 5.073 124.821 119.800 -0.087 0.000 2.330 55 Q HA 0.395 4.735 4.340 0.000 0.000 0.279 55 Q C -0.635 175.232 176.000 -0.221 0.000 1.024 55 Q CA 0.129 55.872 55.803 -0.100 0.000 0.900 55 Q CB 0.738 29.450 28.738 -0.043 0.000 1.221 55 Q HN 0.471 nan 8.270 nan 0.000 0.396 56 R N 0.526 120.892 120.500 -0.222 0.000 2.795 56 R HA 0.430 4.770 4.340 0.000 0.000 0.268 56 R C -1.273 174.976 176.300 -0.084 0.000 1.041 56 R CA -0.703 55.147 56.100 -0.417 0.000 0.927 56 R CB 0.855 30.922 30.300 -0.388 0.000 1.235 56 R HN 0.649 nan 8.270 nan 0.000 0.463 57 c N 0.910 119.582 118.600 0.119 0.000 2.415 57 c HA 0.829 5.400 4.570 0.000 0.000 0.369 57 c C 0.864 174.976 174.090 0.037 0.000 1.279 57 c CA -0.121 56.284 56.329 0.127 0.000 1.886 57 c CB 0.267 42.887 42.510 0.184 0.000 2.468 57 c HN 0.772 nan 8.230 nan 0.000 0.553 58 G N 1.286 110.087 108.800 0.002 0.000 2.684 58 G HA2 0.823 4.783 3.960 0.000 0.000 0.290 58 G HA3 0.823 4.783 3.960 0.000 0.000 0.290 58 G C -0.474 174.407 174.900 -0.031 0.000 1.425 58 G CA 0.322 45.412 45.100 -0.016 0.000 0.822 58 G HN 1.495 nan 8.290 nan 0.000 0.482 59 G N -1.786 106.994 108.800 -0.035 0.000 2.342 59 G HA2 0.447 4.407 3.960 0.000 0.000 0.220 59 G HA3 0.447 4.407 3.960 0.000 0.000 0.220 59 G C -0.135 174.741 174.900 -0.041 0.000 1.243 59 G CA 0.373 45.441 45.100 -0.053 0.000 1.083 59 G HN 2.309 nan 8.290 nan 0.000 0.500 60 C N -1.877 117.389 119.300 -0.057 0.000 3.080 60 C HA 0.885 5.345 4.460 0.000 0.000 0.307 60 C C 0.376 175.350 174.990 -0.027 0.000 1.311 60 C CA -0.765 58.236 59.018 -0.027 0.000 1.533 60 C CB 1.024 28.761 27.740 -0.006 0.000 1.970 60 C HN 1.240 nan 8.230 nan 0.000 0.467 61 c N 1.646 120.250 118.600 0.007 0.000 2.411 61 c HA 0.533 5.103 4.570 0.000 0.000 0.330 61 c C -1.176 172.953 174.090 0.064 0.000 1.224 61 c CA -0.490 55.853 56.329 0.024 0.000 1.770 61 c CB 1.121 43.642 42.510 0.019 0.000 2.297 61 c HN 0.797 nan 8.230 nan 0.000 0.507 62 P HA -0.098 nan 4.420 nan 0.000 0.229 62 P C -0.148 177.204 177.300 0.086 0.000 1.147 62 P CA 1.563 64.742 63.100 0.131 0.000 0.766 62 P CB -0.002 31.784 31.700 0.142 0.000 0.775 63 D N -1.228 119.209 120.400 0.062 0.000 2.896 63 D HA 0.005 4.646 4.640 0.000 0.000 0.241 63 D C 0.011 176.333 176.300 0.037 0.000 1.188 63 D CA -0.443 53.585 54.000 0.046 0.000 0.879 63 D CB 1.357 42.179 40.800 0.037 0.000 1.553 63 D HN -0.202 nan 8.370 nan 0.000 0.515 64 D N 2.056 122.476 120.400 0.033 0.000 2.350 64 D HA -0.068 4.572 4.640 0.000 0.000 0.216 64 D C 1.335 177.647 176.300 0.021 0.000 0.968 64 D CA 0.702 54.718 54.000 0.027 0.000 0.894 64 D CB 0.375 41.191 40.800 0.025 0.000 0.909 64 D HN 0.606 nan 8.370 nan 0.000 0.520 65 G N 0.258 109.070 108.800 0.020 0.000 2.545 65 G HA2 0.098 4.058 3.960 0.000 0.000 0.212 65 G HA3 0.098 4.058 3.960 0.000 0.000 0.212 65 G C 1.171 176.080 174.900 0.014 0.000 1.144 65 G CA -0.244 44.865 45.100 0.016 0.000 0.813 65 G HN 0.169 nan 8.290 nan 0.000 0.531 66 L N 0.619 121.852 121.223 0.017 0.000 2.468 66 L HA 0.384 4.724 4.340 0.000 0.000 0.253 66 L C 0.448 177.325 176.870 0.011 0.000 1.237 66 L CA -0.030 54.818 54.840 0.014 0.000 0.823 66 L CB 0.483 42.552 42.059 0.017 0.000 1.124 66 L HN 0.454 nan 8.230 nan 0.000 0.504 67 E N -0.666 119.538 120.200 0.007 0.000 2.413 67 E HA 0.318 4.668 4.350 0.000 0.000 0.277 67 E C -1.747 174.854 176.600 0.001 0.000 0.958 67 E CA -0.967 55.436 56.400 0.004 0.000 0.779 67 E CB 1.791 31.493 29.700 0.004 0.000 1.278 67 E HN 0.447 nan 8.360 nan 0.000 0.456 68 c N 2.625 121.225 118.600 0.001 0.000 2.285 68 c HA 0.721 5.291 4.570 0.000 0.000 0.335 68 c C -0.209 173.883 174.090 0.005 0.000 1.267 68 c CA 0.051 56.380 56.329 -0.000 0.000 1.762 68 c CB -0.770 41.739 42.510 -0.001 0.000 2.365 68 c HN 0.520 nan 8.230 nan 0.000 0.527 69 V N 4.645 124.553 119.914 -0.011 0.000 3.049 69 V HA 0.783 4.904 4.120 0.000 0.000 0.309 69 V C -2.734 173.307 176.094 -0.087 0.000 1.148 69 V CA -2.003 60.276 62.300 -0.036 0.000 0.990 69 V CB 1.866 33.664 31.823 -0.041 0.000 1.039 69 V HN 0.718 nan 8.190 nan 0.000 0.430 70 P HA 0.292 nan 4.420 nan 0.000 0.271 70 P C 0.119 177.307 177.300 -0.187 0.000 1.218 70 P CA 0.371 63.275 63.100 -0.326 0.000 0.780 70 P CB 1.291 32.477 31.700 -0.856 0.000 0.901 71 T N -1.766 112.710 114.554 -0.130 0.000 3.475 71 T HA 0.505 4.855 4.350 0.000 0.000 0.310 71 T C 0.247 174.914 174.700 -0.054 0.000 0.963 71 T CA -0.398 61.656 62.100 -0.076 0.000 0.985 71 T CB -0.604 68.236 68.868 -0.046 0.000 1.198 71 T HN 0.631 nan 8.240 nan 0.000 0.508 72 G N 0.710 109.467 108.800 -0.071 0.000 2.455 72 G HA2 0.546 4.506 3.960 0.000 0.000 0.298 72 G HA3 0.546 4.506 3.960 0.000 0.000 0.298 72 G C -1.557 173.326 174.900 -0.029 0.000 1.349 72 G CA -0.669 44.420 45.100 -0.017 0.000 1.220 72 G HN 0.322 nan 8.290 nan 0.000 0.598 73 Q N 0.915 120.713 119.800 -0.003 0.000 2.605 73 Q HA 0.765 5.105 4.340 0.000 0.000 0.296 73 Q C -0.853 175.197 176.000 0.083 0.000 1.056 73 Q CA -1.278 54.505 55.803 -0.034 0.000 0.778 73 Q CB 3.098 31.797 28.738 -0.066 0.000 1.497 73 Q HN 0.904 nan 8.270 nan 0.000 0.443 74 H N -1.444 117.652 119.070 0.044 0.000 2.988 74 H HA 0.148 4.704 4.556 0.001 0.000 0.284 74 H C -1.612 173.738 175.328 0.035 0.000 1.284 74 H CA -0.856 55.210 56.048 0.030 0.000 1.431 74 H CB 0.520 30.295 29.762 0.022 0.000 1.954 74 H HN 0.466 nan 8.280 nan 0.000 0.509 75 Q N 1.730 121.630 119.800 0.167 0.000 2.299 75 Q HA 0.453 4.794 4.340 0.000 0.000 0.246 75 Q C 0.098 176.203 176.000 0.176 0.000 0.935 75 Q CA -0.686 55.181 55.803 0.105 0.000 0.887 75 Q CB 2.545 31.323 28.738 0.068 0.000 1.223 75 Q HN 0.425 nan 8.270 nan 0.000 0.439 76 V N 1.760 121.739 119.914 0.108 0.000 2.604 76 V HA 0.500 4.620 4.120 0.000 0.000 0.305 76 V C -0.153 175.972 176.094 0.052 0.000 1.043 76 V CA -1.199 61.164 62.300 0.105 0.000 0.888 76 V CB 1.836 33.714 31.823 0.091 0.000 0.995 76 V HN 0.567 nan 8.190 nan 0.000 0.429 77 R N 3.516 124.040 120.500 0.041 0.000 2.207 77 R HA 0.573 4.913 4.340 0.000 0.000 0.334 77 R C -0.886 175.424 176.300 0.017 0.000 1.013 77 R CA -0.673 55.441 56.100 0.024 0.000 0.858 77 R CB 1.165 31.476 30.300 0.018 0.000 1.094 77 R HN 0.672 nan 8.270 nan 0.000 0.457 78 M N 2.693 122.300 119.600 0.012 0.000 2.061 78 M HA 0.176 4.656 4.480 0.000 0.000 0.346 78 M C -0.079 176.224 176.300 0.004 0.000 1.112 78 M CA -0.011 55.293 55.300 0.007 0.000 1.021 78 M CB 1.337 33.939 32.600 0.003 0.000 1.530 78 M HN 0.255 nan 8.290 nan 0.000 0.437 79 Q N 4.559 124.361 119.800 0.003 0.000 2.271 79 Q HA 0.337 4.677 4.340 0.000 0.000 0.273 79 Q C -0.876 175.124 176.000 0.001 0.000 1.051 79 Q CA 0.515 56.319 55.803 0.002 0.000 0.901 79 Q CB 0.692 29.430 28.738 0.001 0.000 1.174 79 Q HN 0.634 nan 8.270 nan 0.000 0.385 80 I N 3.416 123.987 120.570 0.000 0.000 2.436 80 I HA 0.236 4.406 4.170 0.000 0.000 0.289 80 I C -0.387 175.730 176.117 -0.000 0.000 1.010 80 I CA -0.805 60.495 61.300 -0.000 0.000 1.098 80 I CB 1.578 39.578 38.000 -0.000 0.000 1.266 80 I HN 0.432 nan 8.210 nan 0.000 0.434 81 L N 6.940 128.163 121.223 -0.000 0.000 2.369 81 L HA 0.312 4.652 4.340 0.000 0.000 0.279 81 L C -0.275 176.595 176.870 0.001 0.000 1.108 81 L CA 0.148 54.988 54.840 -0.000 0.000 0.852 81 L CB 0.392 42.451 42.059 0.000 0.000 1.169 81 L HN 0.572 nan 8.230 nan 0.000 0.452 82 M N 5.776 125.376 119.600 -0.001 0.000 2.318 82 M HA 0.507 4.987 4.480 0.000 0.000 0.347 82 M C -0.725 175.576 176.300 0.001 0.000 1.175 82 M CA -0.123 55.177 55.300 0.001 0.000 1.075 82 M CB 1.854 34.453 32.600 -0.001 0.000 1.614 82 M HN 0.399 nan 8.290 nan 0.000 0.456 83 I N 1.145 121.719 120.570 0.008 0.000 2.619 83 I HA 0.688 4.858 4.170 0.000 0.000 0.292 83 I C -0.201 175.929 176.117 0.023 0.000 1.100 83 I CA -0.729 60.578 61.300 0.013 0.000 1.043 83 I CB 2.148 40.164 38.000 0.025 0.000 1.239 83 I HN 0.810 nan 8.210 nan 0.000 0.420 84 R N 4.589 125.100 120.500 0.019 0.000 2.721 84 R HA 0.253 4.593 4.340 0.000 0.000 0.272 84 R C 0.016 176.338 176.300 0.037 0.000 1.721 84 R CA -0.688 55.435 56.100 0.038 0.000 1.325 84 R CB -0.340 29.968 30.300 0.015 0.000 1.271 84 R HN 0.807 nan 8.270 nan 0.000 0.556 85 Y N 2.778 123.078 120.300 -0.001 0.000 2.271 85 Y HA -0.461 4.089 4.550 0.000 0.000 0.363 85 Y C -0.818 175.082 175.900 -0.001 0.000 0.920 85 Y CA 3.904 62.003 58.100 -0.001 0.000 2.466 85 Y CB -1.638 36.822 38.460 -0.001 0.000 0.680 85 Y HN 0.465 nan 8.280 nan 0.000 0.642 86 P HA -0.053 nan 4.420 nan 0.000 0.215 86 P C 0.202 177.245 177.300 -0.427 0.000 1.153 86 P CA 2.178 64.695 63.100 -0.972 0.000 0.853 86 P CB -0.454 30.915 31.700 -0.551 0.000 0.788 87 S N -0.219 115.334 115.700 -0.245 0.000 2.451 87 S HA 0.507 4.977 4.470 0.000 0.000 0.301 87 S C -0.065 174.486 174.600 -0.082 0.000 1.116 87 S CA -0.648 57.472 58.200 -0.134 0.000 1.093 87 S CB 1.425 64.570 63.200 -0.091 0.000 1.017 87 S HN 0.214 nan 8.310 nan 0.000 0.482 88 S N 2.293 117.957 115.700 -0.061 0.000 2.596 88 S HA 0.503 4.973 4.470 0.000 0.000 0.318 88 S C -0.825 173.760 174.600 -0.026 0.000 1.097 88 S CA -0.697 57.484 58.200 -0.032 0.000 1.080 88 S CB 1.062 64.249 63.200 -0.022 0.000 0.991 88 S HN 0.860 nan 8.310 nan 0.000 0.471 89 Q N 2.588 122.377 119.800 -0.019 0.000 2.333 89 Q HA 0.469 4.809 4.340 0.000 0.000 0.267 89 Q C -1.453 174.541 176.000 -0.009 0.000 1.012 89 Q CA -1.052 54.742 55.803 -0.015 0.000 0.824 89 Q CB 1.329 30.058 28.738 -0.016 0.000 1.290 89 Q HN 0.747 nan 8.270 nan 0.000 0.449 90 L N 4.166 125.384 121.223 -0.008 0.000 2.485 90 L HA 0.371 4.711 4.340 0.000 0.000 0.279 90 L C 0.217 177.084 176.870 -0.004 0.000 1.124 90 L CA 0.873 55.709 54.840 -0.005 0.000 0.888 90 L CB 0.300 42.356 42.059 -0.005 0.000 1.217 90 L HN 0.727 nan 8.230 nan 0.000 0.464 91 G N 3.622 112.421 108.800 -0.003 0.000 2.613 91 G HA2 0.508 4.468 3.960 0.000 0.000 0.303 91 G HA3 0.508 4.468 3.960 0.000 0.000 0.303 91 G C -1.053 173.847 174.900 -0.000 0.000 1.312 91 G CA -0.443 44.656 45.100 -0.002 0.000 1.036 91 G HN 0.536 nan 8.290 nan 0.000 0.513 92 E N -0.273 119.928 120.200 0.001 0.000 2.265 92 E HA 0.333 4.683 4.350 0.000 0.000 0.262 92 E C -0.867 175.735 176.600 0.004 0.000 0.889 92 E CA -0.414 55.988 56.400 0.003 0.000 0.789 92 E CB 1.754 31.456 29.700 0.003 0.000 1.221 92 E HN 0.420 nan 8.360 nan 0.000 0.414 93 M N 2.944 122.546 119.600 0.004 0.000 2.363 93 M HA 0.410 4.890 4.480 0.000 0.000 0.343 93 M C -0.875 175.429 176.300 0.006 0.000 1.165 93 M CA -0.309 54.993 55.300 0.003 0.000 1.046 93 M CB 1.662 34.263 32.600 0.001 0.000 1.648 93 M HN 0.430 nan 8.290 nan 0.000 0.452 94 S N 4.849 120.554 115.700 0.007 0.000 2.501 94 S HA 0.858 5.328 4.470 0.000 0.000 0.301 94 S C -1.266 173.339 174.600 0.007 0.000 1.096 94 S CA -0.721 57.486 58.200 0.012 0.000 1.063 94 S CB 0.977 64.187 63.200 0.016 0.000 1.042 94 S HN 0.606 nan 8.310 nan 0.000 0.494 95 L N 0.998 122.225 121.223 0.007 0.000 2.671 95 L HA 0.641 4.981 4.340 0.000 0.000 0.259 95 L C -0.474 176.388 176.870 -0.014 0.000 1.021 95 L CA -0.892 53.945 54.840 -0.005 0.000 0.871 95 L CB 0.679 42.727 42.059 -0.019 0.000 1.472 95 L HN 0.693 nan 8.230 nan 0.000 0.410 96 E N 0.548 120.737 120.200 -0.019 0.000 2.299 96 E HA 0.205 4.556 4.350 0.000 0.000 0.272 96 E C -0.980 175.566 176.600 -0.090 0.000 1.043 96 E CA 0.070 56.458 56.400 -0.021 0.000 0.895 96 E CB 0.733 30.460 29.700 0.045 0.000 1.011 96 E HN 0.692 nan 8.360 nan 0.000 0.432 97 E N 3.862 123.952 120.200 -0.184 0.000 2.210 97 E HA 0.213 4.563 4.350 0.000 0.000 0.266 97 E C -1.187 175.275 176.600 -0.230 0.000 0.883 97 E CA -0.590 55.644 56.400 -0.276 0.000 0.761 97 E CB 0.977 30.495 29.700 -0.303 0.000 1.156 97 E HN 0.592 nan 8.360 nan 0.000 0.412 98 H N 1.349 120.286 119.070 -0.222 0.000 2.482 98 H HA 0.234 4.790 4.556 0.000 0.000 0.344 98 H C 0.487 175.767 175.328 -0.080 0.000 1.151 98 H CA -0.323 55.635 56.048 -0.151 0.000 1.300 98 H CB 1.688 31.400 29.762 -0.084 0.000 1.494 98 H HN 0.598 nan 8.280 nan 0.000 0.542 99 S N 1.102 116.865 115.700 0.105 0.000 2.628 99 S HA 0.135 4.606 4.470 0.000 0.000 0.246 99 S C 0.294 174.933 174.600 0.065 0.000 1.062 99 S CA -0.345 57.922 58.200 0.111 0.000 1.028 99 S CB 0.866 64.172 63.200 0.177 0.000 0.985 99 S HN 0.644 nan 8.310 nan 0.000 0.551 100 Q N -0.165 119.658 119.800 0.039 0.000 2.340 100 Q HA 0.625 4.965 4.340 0.000 0.000 0.276 100 Q C -1.782 174.213 176.000 -0.009 0.000 1.048 100 Q CA -0.732 55.078 55.803 0.012 0.000 0.832 100 Q CB 2.415 31.155 28.738 0.004 0.000 1.373 100 Q HN 0.402 nan 8.270 nan 0.000 0.409 101 c N 0.652 119.247 118.600 -0.008 0.000 3.080 101 c HA 0.746 5.316 4.570 0.000 0.000 0.307 101 c C -0.524 173.555 174.090 -0.019 0.000 1.311 101 c CA -0.559 55.760 56.329 -0.016 0.000 1.533 101 c CB 2.266 44.779 42.510 0.006 0.000 1.970 101 c HN 0.870 nan 8.230 nan 0.000 0.467 102 E N -0.620 119.568 120.200 -0.021 0.000 2.412 102 E HA 0.423 4.773 4.350 0.000 0.000 0.279 102 E C -1.623 174.969 176.600 -0.013 0.000 0.984 102 E CA -0.455 55.936 56.400 -0.016 0.000 0.788 102 E CB 1.908 31.598 29.700 -0.016 0.000 1.277 102 E HN 0.709 nan 8.360 nan 0.000 0.455 103 c N 1.744 120.340 118.600 -0.006 0.000 2.401 103 c HA 0.713 5.283 4.570 0.000 0.000 0.365 103 c C -0.345 173.746 174.090 0.001 0.000 1.250 103 c CA -0.285 56.043 56.329 -0.001 0.000 2.131 103 c CB -0.451 42.064 42.510 0.007 0.000 2.445 103 c HN 0.691 nan 8.230 nan 0.000 0.550 104 R N 2.574 123.075 120.500 0.002 0.000 2.739 104 R HA 0.377 4.717 4.340 0.000 0.000 0.266 104 R C -3.334 172.968 176.300 0.003 0.000 1.044 104 R CA -1.263 54.838 56.100 0.002 0.000 0.885 104 R CB 0.569 30.867 30.300 -0.004 0.000 1.260 104 R HN 0.352 nan 8.270 nan 0.000 0.477 105 P HA -0.065 nan 4.420 nan 0.000 0.256 105 P C -0.115 177.187 177.300 0.002 0.000 1.173 105 P CA 0.446 63.548 63.100 0.005 0.000 0.768 105 P CB 0.370 32.073 31.700 0.004 0.000 0.758 106 K N 2.416 122.818 120.400 0.004 0.000 3.322 106 K HA 0.226 4.546 4.320 0.000 0.000 0.291 106 K C 1.644 178.245 176.600 0.002 0.000 1.131 106 K CA 0.840 57.128 56.287 0.003 0.000 1.185 106 K CB -1.342 nan 32.500 nan 0.000 1.338 106 K HN 0.558 nan 8.250 nan 0.000 0.380 107 K N 0.236 120.637 120.400 0.002 0.000 1.991 107 K HA 0.404 4.724 4.320 0.000 0.000 0.207 107 K C 1.456 178.056 176.600 0.000 0.000 1.045 107 K CA 1.993 58.281 56.287 0.001 0.000 0.937 107 K CB -0.519 31.982 32.500 0.001 0.000 0.720 107 K HN 1.266 nan 8.250 nan 0.000 0.438 108 K N 0.000 120.399 120.400 -0.001 0.000 2.780 108 K HA 0.000 4.320 4.320 0.000 0.000 0.191 108 K CA 0.000 nan 56.287 nan 0.000 0.838 108 K CB 0.000 nan 32.500 nan 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543