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 1tsf_1_A DATA FIRST_RESID 6 DATA SEQUENCE QGVELIARDW IGLMVEVVES PNHSEVGIKG EVVDETQNTL KIMTEKGLKV DATA SEQUENCE VAKRGRTFRV WYKGKIMRIK GDLINFRPED R 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.120 176.000 0.199 0.000 1.003 6 Q CA 0.000 55.873 55.803 0.117 0.000 1.022 6 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 7 G N 0.865 109.736 108.800 0.119 0.000 2.418 7 G HA2 -0.125 3.836 3.960 0.002 0.000 0.217 7 G HA3 -0.125 3.836 3.960 0.002 0.000 0.217 7 G C 1.332 176.295 174.900 0.105 0.000 1.158 7 G CA 1.396 46.560 45.100 0.105 0.000 0.771 7 G HN 0.153 nan 8.290 nan 0.000 0.545 8 V N 1.364 121.332 119.914 0.090 0.000 2.358 8 V HA -0.033 4.088 4.120 0.002 0.000 0.246 8 V C 3.260 179.408 176.094 0.090 0.000 1.047 8 V CA 2.543 64.889 62.300 0.077 0.000 1.035 8 V CB -0.943 30.912 31.823 0.054 0.000 0.658 8 V HN 0.611 nan 8.190 nan 0.000 0.452 9 E N 0.176 120.448 120.200 0.121 0.000 2.153 9 E HA -0.258 4.094 4.350 0.002 0.000 0.194 9 E C 2.062 178.732 176.600 0.117 0.000 0.988 9 E CA 1.649 58.135 56.400 0.143 0.000 0.811 9 E CB -0.671 29.151 29.700 0.203 0.000 0.746 9 E HN 0.476 nan 8.360 nan 0.000 0.466 10 L N 0.316 121.584 121.223 0.076 0.000 2.083 10 L HA -0.104 4.237 4.340 0.002 0.000 0.209 10 L C 2.232 179.176 176.870 0.123 0.000 1.083 10 L CA 1.574 56.293 54.840 -0.202 0.000 0.752 10 L CB -0.219 41.666 42.059 -0.289 0.000 0.899 10 L HN 0.356 nan 8.230 nan 0.000 0.433 11 I N 0.066 120.738 120.570 0.171 0.000 2.394 11 I HA -0.143 4.029 4.170 0.002 0.000 0.251 11 I C 2.450 178.632 176.117 0.108 0.000 1.136 11 I CA 1.263 62.676 61.300 0.189 0.000 1.425 11 I CB -1.999 36.066 38.000 0.109 0.000 1.079 11 I HN 0.368 nan 8.210 nan 0.000 0.425 12 A N 1.433 124.300 122.820 0.078 0.000 2.206 12 A HA -0.033 4.288 4.320 0.002 0.000 0.211 12 A C 1.230 178.849 177.584 0.058 0.000 1.158 12 A CA 0.052 52.116 52.037 0.045 0.000 0.761 12 A CB -0.364 18.658 19.000 0.037 0.000 0.801 12 A HN 0.544 nan 8.150 nan 0.000 0.473 13 R N -0.713 119.844 120.500 0.095 0.000 2.873 13 R HA 0.526 4.867 4.340 0.002 0.000 0.264 13 R C -1.109 175.292 176.300 0.169 0.000 1.026 13 R CA -0.852 55.307 56.100 0.099 0.000 1.002 13 R CB 0.639 30.979 30.300 0.065 0.000 1.174 13 R HN -0.012 nan 8.270 nan 0.000 0.488 14 D N 0.814 121.287 120.400 0.122 0.000 2.383 14 D HA -0.027 4.614 4.640 0.002 0.000 0.252 14 D C -0.140 176.303 176.300 0.239 0.000 1.166 14 D CA -0.163 53.912 54.000 0.124 0.000 0.879 14 D CB 0.448 41.290 40.800 0.070 0.000 1.164 14 D HN 0.543 nan 8.370 nan 0.000 0.462 15 W N 3.503 124.749 121.300 -0.090 0.000 3.077 15 W HA 0.160 4.824 4.660 0.006 0.000 0.245 15 W C 0.762 177.241 176.519 -0.067 0.000 1.316 15 W CA -0.518 56.762 57.345 -0.109 0.000 1.537 15 W CB -0.775 28.598 29.460 -0.146 0.000 1.131 15 W HN 0.324 nan 8.180 nan 0.000 0.695 16 I N 1.303 121.965 120.570 0.153 0.000 2.752 16 I HA 0.061 4.233 4.170 0.002 0.000 0.289 16 I C 1.632 177.788 176.117 0.064 0.000 1.197 16 I CA 1.745 63.098 61.300 0.088 0.000 1.432 16 I CB -0.053 37.982 38.000 0.059 0.000 1.359 16 I HN 0.333 nan 8.210 nan 0.000 0.571 17 G N 5.284 114.114 108.800 0.050 0.000 2.232 17 G HA2 -0.216 3.745 3.960 0.002 0.000 0.226 17 G HA3 -0.216 3.745 3.960 0.002 0.000 0.226 17 G C 0.094 175.011 174.900 0.028 0.000 0.996 17 G CA -0.518 44.603 45.100 0.035 0.000 0.626 17 G HN 0.447 nan 8.290 nan 0.000 0.509 18 L N 1.702 122.937 121.223 0.021 0.000 2.379 18 L HA 0.666 5.007 4.340 0.002 0.000 0.269 18 L C 0.811 177.700 176.870 0.030 0.000 1.084 18 L CA -0.998 53.844 54.840 0.003 0.000 0.802 18 L CB 0.953 42.938 42.059 -0.123 0.000 1.175 18 L HN 0.025 nan 8.230 nan 0.000 0.448 19 M N 3.257 122.897 119.600 0.068 0.000 2.188 19 M HA 0.432 4.914 4.480 0.002 0.000 0.357 19 M C -0.314 176.186 176.300 0.333 0.000 1.204 19 M CA -0.422 54.931 55.300 0.087 0.000 1.095 19 M CB 1.159 33.674 32.600 -0.141 0.000 1.604 19 M HN 0.432 nan 8.290 nan 0.000 0.464 20 V N 0.811 120.918 119.914 0.322 0.000 3.130 20 V HA 0.838 4.960 4.120 0.002 0.000 0.310 20 V C -1.154 175.234 176.094 0.490 0.000 1.158 20 V CA -0.780 61.771 62.300 0.418 0.000 1.029 20 V CB 2.543 34.523 31.823 0.261 0.000 1.057 20 V HN 0.949 nan 8.190 nan 0.000 0.436 21 E N 1.382 121.876 120.200 0.491 0.000 2.278 21 E HA 0.583 4.934 4.350 0.002 0.000 0.272 21 E C -1.701 175.079 176.600 0.300 0.000 0.890 21 E CA -0.796 55.835 56.400 0.385 0.000 0.770 21 E CB 2.521 32.467 29.700 0.409 0.000 1.212 21 E HN 0.765 nan 8.360 nan 0.000 0.415 22 V N 5.366 125.414 119.914 0.224 0.000 2.446 22 V HA 0.026 4.147 4.120 0.002 0.000 0.276 22 V C 1.188 177.269 176.094 -0.022 0.000 1.030 22 V CA 0.248 62.559 62.300 0.017 0.000 1.033 22 V CB 0.700 32.519 31.823 -0.007 0.000 0.993 22 V HN 0.672 nan 8.190 nan 0.000 0.477 23 V N 1.375 121.240 119.914 -0.081 0.000 3.661 23 V HA 0.462 4.584 4.120 0.002 0.000 0.271 23 V C 0.485 176.526 176.094 -0.087 0.000 1.315 23 V CA 0.352 62.617 62.300 -0.058 0.000 1.072 23 V CB -0.034 31.763 31.823 -0.043 0.000 0.830 23 V HN 0.803 nan 8.190 nan 0.000 0.443 24 E N -0.058 120.061 120.200 -0.135 0.000 2.321 24 E HA 0.655 5.006 4.350 0.002 0.000 0.281 24 E C -1.302 175.219 176.600 -0.133 0.000 0.910 24 E CA -0.001 56.332 56.400 -0.112 0.000 0.770 24 E CB 2.213 31.856 29.700 -0.094 0.000 1.225 24 E HN 0.355 nan 8.360 nan 0.000 0.417 25 S N 2.880 118.543 115.700 -0.062 0.000 2.552 25 S HA 0.405 4.876 4.470 0.002 0.000 0.272 25 S C -2.341 172.283 174.600 0.040 0.000 1.150 25 S CA -1.052 57.124 58.200 -0.040 0.000 0.849 25 S CB 1.362 64.533 63.200 -0.048 0.000 1.113 25 S HN 0.411 nan 8.310 nan 0.000 0.458 26 P HA 0.007 nan 4.420 nan 0.000 0.223 26 P C -0.075 177.233 177.300 0.012 0.000 1.151 26 P CA 0.595 63.706 63.100 0.020 0.000 0.787 26 P CB -0.220 31.474 31.700 -0.010 0.000 0.788 27 N N 0.205 118.924 118.700 0.031 0.000 2.527 27 N HA 0.034 4.775 4.740 0.002 0.000 0.236 27 N C 0.895 176.476 175.510 0.117 0.000 0.999 27 N CA -0.316 52.749 53.050 0.026 0.000 0.935 27 N CB -0.099 38.397 38.487 0.015 0.000 1.132 27 N HN 0.113 nan 8.380 nan 0.000 0.511 28 H N 0.919 119.981 119.070 -0.013 0.000 2.426 28 H HA -0.153 4.404 4.556 0.002 0.000 0.298 28 H C 1.743 177.069 175.328 -0.004 0.000 1.107 28 H CA 1.244 57.285 56.048 -0.010 0.000 1.298 28 H CB 0.480 30.238 29.762 -0.007 0.000 1.377 28 H HN 0.521 nan 8.280 nan 0.000 0.519 29 S N 0.703 116.478 115.700 0.125 0.000 2.402 29 S HA -0.186 4.285 4.470 0.002 0.000 0.233 29 S C 1.763 176.398 174.600 0.057 0.000 1.030 29 S CA 1.476 59.719 58.200 0.072 0.000 1.003 29 S CB -0.062 63.166 63.200 0.047 0.000 0.813 29 S HN 0.528 nan 8.310 nan 0.000 0.477 30 E N 0.265 120.498 120.200 0.056 0.000 2.371 30 E HA 0.091 4.442 4.350 0.002 0.000 0.194 30 E C 0.139 176.760 176.600 0.035 0.000 1.012 30 E CA -0.005 56.423 56.400 0.046 0.000 0.860 30 E CB 0.115 29.838 29.700 0.039 0.000 0.811 30 E HN 0.317 nan 8.360 nan 0.000 0.502 31 V N 1.313 121.241 119.914 0.022 0.000 2.540 31 V HA 0.134 4.256 4.120 0.002 0.000 0.297 31 V C 1.370 177.474 176.094 0.017 0.000 1.024 31 V CA 1.365 63.663 62.300 -0.003 0.000 1.105 31 V CB 0.498 32.295 31.823 -0.044 0.000 0.938 31 V HN 0.567 nan 8.190 nan 0.000 0.482 32 G N 4.488 113.308 108.800 0.034 0.000 2.232 32 G HA2 -0.210 3.751 3.960 0.002 0.000 0.226 32 G HA3 -0.210 3.751 3.960 0.002 0.000 0.226 32 G C 0.207 175.156 174.900 0.081 0.000 0.996 32 G CA -0.145 44.989 45.100 0.055 0.000 0.626 32 G HN 0.612 nan 8.290 nan 0.000 0.509 33 I N 1.781 122.403 120.570 0.086 0.000 2.742 33 I HA 0.224 4.395 4.170 0.002 0.000 0.287 33 I C 0.602 176.805 176.117 0.143 0.000 1.186 33 I CA 0.919 62.281 61.300 0.104 0.000 1.417 33 I CB 0.714 38.782 38.000 0.114 0.000 1.377 33 I HN 0.198 nan 8.210 nan 0.000 0.556 34 K N 5.127 125.600 120.400 0.121 0.000 2.464 34 K HA 0.760 5.082 4.320 0.002 0.000 0.253 34 K C -0.625 176.021 176.600 0.077 0.000 0.933 34 K CA -0.467 55.902 56.287 0.136 0.000 0.801 34 K CB 2.335 34.910 32.500 0.125 0.000 1.271 34 K HN 0.788 nan 8.250 nan 0.000 0.430 35 G N 1.662 110.505 108.800 0.072 0.000 2.333 35 G HA2 0.040 4.001 3.960 0.002 0.000 0.288 35 G HA3 0.040 4.001 3.960 0.002 0.000 0.288 35 G C -1.819 173.098 174.900 0.029 0.000 1.286 35 G CA -0.819 44.293 45.100 0.021 0.000 0.865 35 G HN 0.579 nan 8.290 nan 0.000 0.506 36 E N -0.147 120.061 120.200 0.013 0.000 2.227 36 E HA 0.497 4.849 4.350 0.002 0.000 0.282 36 E C -0.220 176.405 176.600 0.042 0.000 1.015 36 E CA -0.589 55.822 56.400 0.019 0.000 0.823 36 E CB 1.454 31.154 29.700 -0.001 0.000 1.081 36 E HN 0.303 nan 8.360 nan 0.000 0.396 37 V N 6.129 126.078 119.914 0.058 0.000 2.446 37 V HA -0.023 4.098 4.120 0.002 0.000 0.276 37 V C 1.194 177.318 176.094 0.049 0.000 1.030 37 V CA 0.127 62.467 62.300 0.067 0.000 1.033 37 V CB 0.743 32.631 31.823 0.108 0.000 0.993 37 V HN 0.721 nan 8.190 nan 0.000 0.477 38 V N 0.401 120.337 119.914 0.038 0.000 3.644 38 V HA 0.436 4.558 4.120 0.002 0.000 0.267 38 V C 0.303 176.412 176.094 0.025 0.000 1.277 38 V CA 0.521 62.839 62.300 0.028 0.000 1.096 38 V CB 0.389 32.225 31.823 0.022 0.000 0.828 38 V HN 0.779 nan 8.190 nan 0.000 0.446 39 D N -0.253 120.161 120.400 0.024 0.000 2.706 39 D HA 0.407 5.048 4.640 0.002 0.000 0.225 39 D C -1.427 174.874 176.300 0.001 0.000 1.241 39 D CA -0.248 53.761 54.000 0.014 0.000 0.784 39 D CB 2.502 43.307 40.800 0.008 0.000 1.521 39 D HN 0.461 nan 8.370 nan 0.000 0.461 40 E N 1.284 121.477 120.200 -0.012 0.000 2.246 40 E HA 0.618 4.969 4.350 0.002 0.000 0.266 40 E C -1.011 175.560 176.600 -0.049 0.000 0.880 40 E CA -0.607 55.764 56.400 -0.049 0.000 0.762 40 E CB 1.315 30.975 29.700 -0.067 0.000 1.180 40 E HN 0.436 nan 8.360 nan 0.000 0.416 41 T N 0.226 114.744 114.554 -0.060 0.000 2.919 41 T HA 0.174 4.526 4.350 0.002 0.000 0.282 41 T C 1.102 175.761 174.700 -0.068 0.000 1.020 41 T CA -0.492 61.579 62.100 -0.049 0.000 0.994 41 T CB 1.424 70.269 68.868 -0.037 0.000 1.180 41 T HN 0.613 nan 8.240 nan 0.000 0.566 42 Q N 0.161 119.928 119.800 -0.055 0.000 2.096 42 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 42 Q C 1.167 177.102 176.000 -0.109 0.000 0.982 42 Q CA 1.893 57.655 55.803 -0.068 0.000 0.850 42 Q CB -0.110 28.596 28.738 -0.052 0.000 0.901 42 Q HN 0.662 nan 8.270 nan 0.000 0.422 43 N N -0.342 118.303 118.700 -0.092 0.000 2.184 43 N HA 0.048 4.789 4.740 0.002 0.000 0.206 43 N C -0.137 175.333 175.510 -0.067 0.000 1.151 43 N CA 0.802 53.794 53.050 -0.095 0.000 0.878 43 N CB 1.356 39.796 38.487 -0.078 0.000 1.014 43 N HN 0.314 nan 8.380 nan 0.000 0.512 44 T N -2.084 112.432 114.554 -0.063 0.000 2.838 44 T HA 0.692 5.043 4.350 0.002 0.000 0.292 44 T C -0.878 173.784 174.700 -0.065 0.000 1.113 44 T CA -0.726 61.352 62.100 -0.037 0.000 1.008 44 T CB 1.883 70.745 68.868 -0.011 0.000 1.259 44 T HN -0.147 nan 8.240 nan 0.000 0.520 45 L N 0.975 122.177 121.223 -0.035 0.000 2.381 45 L HA 0.557 4.898 4.340 0.002 0.000 0.274 45 L C -0.337 176.540 176.870 0.011 0.000 0.988 45 L CA -0.947 53.865 54.840 -0.048 0.000 0.824 45 L CB 2.220 44.211 42.059 -0.113 0.000 1.263 45 L HN 0.739 nan 8.230 nan 0.000 0.410 46 K N 4.796 125.204 120.400 0.013 0.000 2.264 46 K HA 0.567 4.889 4.320 0.002 0.000 0.277 46 K C -1.013 175.611 176.600 0.039 0.000 1.067 46 K CA -0.366 55.937 56.287 0.027 0.000 0.900 46 K CB 0.704 33.215 32.500 0.018 0.000 1.124 46 K HN 0.503 nan 8.250 nan 0.000 0.469 47 I N 4.983 125.585 120.570 0.054 0.000 2.378 47 I HA 0.252 4.423 4.170 0.002 0.000 0.291 47 I C 0.029 176.175 176.117 0.049 0.000 0.992 47 I CA -0.761 60.576 61.300 0.063 0.000 1.154 47 I CB 1.788 39.846 38.000 0.097 0.000 1.315 47 I HN 0.550 nan 8.210 nan 0.000 0.448 48 M N 7.471 127.094 119.600 0.037 0.000 2.135 48 M HA 0.253 4.735 4.480 0.002 0.000 0.345 48 M C 0.058 176.371 176.300 0.022 0.000 1.340 48 M CA -0.085 55.230 55.300 0.025 0.000 1.162 48 M CB 0.413 33.022 32.600 0.015 0.000 1.570 48 M HN 0.810 nan 8.290 nan 0.000 0.454 49 T N 0.514 115.082 114.554 0.024 0.000 2.922 49 T HA 0.395 4.746 4.350 0.002 0.000 0.281 49 T C 0.701 175.406 174.700 0.008 0.000 1.005 49 T CA -0.711 61.401 62.100 0.020 0.000 0.982 49 T CB 1.089 69.977 68.868 0.033 0.000 1.158 49 T HN 0.720 nan 8.240 nan 0.000 0.566 50 E N -0.021 120.181 120.200 0.003 0.000 2.268 50 E HA -0.072 4.279 4.350 0.002 0.000 0.195 50 E C 1.684 178.286 176.600 0.004 0.000 0.995 50 E CA 0.821 57.220 56.400 -0.002 0.000 0.836 50 E CB -0.018 29.678 29.700 -0.006 0.000 0.763 50 E HN 0.590 nan 8.360 nan 0.000 0.491 51 K N -0.065 120.342 120.400 0.011 0.000 2.393 51 K HA 0.151 4.472 4.320 0.002 0.000 0.193 51 K C 0.573 177.181 176.600 0.014 0.000 1.026 51 K CA 0.352 56.647 56.287 0.013 0.000 1.064 51 K CB 1.127 33.637 32.500 0.017 0.000 0.833 51 K HN 0.123 nan 8.250 nan 0.000 0.521 52 G N 0.710 109.519 108.800 0.015 0.000 2.347 52 G HA2 -0.073 3.888 3.960 0.002 0.000 0.341 52 G HA3 -0.073 3.888 3.960 0.002 0.000 0.341 52 G C -1.482 173.431 174.900 0.021 0.000 1.287 52 G CA -1.152 43.957 45.100 0.015 0.000 0.984 52 G HN -0.012 nan 8.290 nan 0.000 0.526 53 L N 0.791 122.026 121.223 0.020 0.000 2.455 53 L HA 0.402 4.744 4.340 0.002 0.000 0.272 53 L C 0.162 177.051 176.870 0.031 0.000 1.174 53 L CA -0.123 54.732 54.840 0.025 0.000 0.869 53 L CB 0.624 42.695 42.059 0.020 0.000 1.130 53 L HN 0.341 nan 8.230 nan 0.000 0.474 54 K N 3.422 123.847 120.400 0.040 0.000 2.427 54 K HA 0.506 4.827 4.320 0.002 0.000 0.252 54 K C -1.159 175.474 176.600 0.054 0.000 0.931 54 K CA -0.669 55.648 56.287 0.048 0.000 0.793 54 K CB 2.599 35.135 32.500 0.060 0.000 1.211 54 K HN 0.172 nan 8.250 nan 0.000 0.426 55 V N 2.722 122.665 119.914 0.049 0.000 2.398 55 V HA 0.425 4.546 4.120 0.002 0.000 0.286 55 V C -0.319 175.815 176.094 0.066 0.000 1.026 55 V CA -0.853 61.476 62.300 0.049 0.000 0.868 55 V CB 1.708 33.550 31.823 0.031 0.000 0.982 55 V HN 0.417 nan 8.190 nan 0.000 0.443 56 V N 3.836 123.807 119.914 0.094 0.000 2.588 56 V HA 0.730 4.851 4.120 0.002 0.000 0.304 56 V C 0.443 176.619 176.094 0.136 0.000 1.042 56 V CA -0.799 61.580 62.300 0.131 0.000 0.877 56 V CB 1.847 33.804 31.823 0.224 0.000 0.996 56 V HN 0.983 nan 8.190 nan 0.000 0.425 57 A N 3.818 126.698 122.820 0.100 0.000 2.425 57 A HA 0.393 4.715 4.320 0.002 0.000 0.242 57 A C 1.020 178.697 177.584 0.154 0.000 1.077 57 A CA 0.070 52.153 52.037 0.076 0.000 0.781 57 A CB 0.285 19.304 19.000 0.031 0.000 1.020 57 A HN 0.959 nan 8.150 nan 0.000 0.494 58 K N 0.469 120.931 120.400 0.104 0.000 2.078 58 K HA 0.011 4.332 4.320 0.002 0.000 0.203 58 K C 1.077 177.738 176.600 0.101 0.000 1.043 58 K CA 0.473 56.863 56.287 0.172 0.000 0.960 58 K CB -0.079 32.416 32.500 -0.008 0.000 0.761 58 K HN 0.723 nan 8.250 nan 0.000 0.448 59 R N 0.671 121.172 120.500 0.003 0.000 2.486 59 R HA -0.079 4.263 4.340 0.002 0.000 0.303 59 R C 0.375 176.665 176.300 -0.018 0.000 0.958 59 R CA 1.150 57.234 56.100 -0.026 0.000 1.077 59 R CB -0.140 30.124 30.300 -0.060 0.000 0.921 59 R HN 0.556 nan 8.270 nan 0.000 0.406 60 G N 3.193 111.981 108.800 -0.021 0.000 2.176 60 G HA2 -0.284 3.677 3.960 0.002 0.000 0.253 60 G HA3 -0.284 3.677 3.960 0.002 0.000 0.253 60 G C -0.188 174.673 174.900 -0.065 0.000 0.979 60 G CA 0.352 45.432 45.100 -0.033 0.000 0.641 60 G HN 0.560 nan 8.290 nan 0.000 0.530 61 R N 0.037 120.476 120.500 -0.101 0.000 2.720 61 R HA 0.795 5.136 4.340 0.002 0.000 0.272 61 R C -0.131 175.966 176.300 -0.339 0.000 0.991 61 R CA -0.062 55.872 56.100 -0.276 0.000 1.010 61 R CB 1.353 31.383 30.300 -0.450 0.000 1.141 61 R HN 0.115 nan 8.270 nan 0.000 0.494 62 T N 1.824 116.107 114.554 -0.451 0.000 2.841 62 T HA 0.609 4.960 4.350 0.002 0.000 0.283 62 T C -1.070 173.364 174.700 -0.444 0.000 1.000 62 T CA -0.443 61.491 62.100 -0.276 0.000 0.977 62 T CB 0.575 69.373 68.868 -0.117 0.000 0.979 62 T HN 0.206 nan 8.240 nan 0.000 0.446 63 F N 1.490 121.503 119.950 0.105 0.000 2.532 63 F HA 0.573 5.100 4.527 -0.000 0.000 0.321 63 F C 0.538 176.360 175.800 0.036 0.000 1.089 63 F CA -1.219 56.855 58.000 0.123 0.000 0.926 63 F CB 1.611 40.778 39.000 0.277 0.000 1.168 63 F HN 0.251 nan 8.300 nan 0.000 0.459 64 R N 2.473 123.058 120.500 0.142 0.000 2.254 64 R HA 0.736 5.077 4.340 0.002 0.000 0.318 64 R C -1.848 174.343 176.300 -0.183 0.000 1.031 64 R CA -0.301 55.720 56.100 -0.132 0.000 0.905 64 R CB 1.048 31.187 30.300 -0.269 0.000 1.050 64 R HN 0.601 nan 8.270 nan 0.000 0.456 65 V N 4.971 124.702 119.914 -0.305 0.000 2.656 65 V HA 0.379 4.501 4.120 0.002 0.000 0.307 65 V C -0.504 175.427 176.094 -0.271 0.000 1.051 65 V CA -0.886 61.268 62.300 -0.244 0.000 0.893 65 V CB 1.991 33.558 31.823 -0.427 0.000 0.999 65 V HN 0.757 nan 8.190 nan 0.000 0.426 66 W N 4.890 126.150 121.300 -0.068 0.000 2.311 66 W HA 0.503 5.164 4.660 0.002 0.000 0.317 66 W C -0.756 175.780 176.519 0.029 0.000 1.065 66 W CA -0.392 56.943 57.345 -0.017 0.000 1.364 66 W CB 1.008 30.460 29.460 -0.015 0.000 1.233 66 W HN 0.664 nan 8.180 nan 0.000 0.409 67 Y N 4.474 124.776 120.300 0.004 0.000 2.396 67 Y HA 0.118 4.670 4.550 0.003 0.000 0.332 67 Y C 0.311 176.195 175.900 -0.028 0.000 1.034 67 Y CA -1.078 56.994 58.100 -0.048 0.000 1.057 67 Y CB 1.027 39.398 38.460 -0.149 0.000 1.220 67 Y HN 0.274 nan 8.280 nan 0.000 0.440 68 K N 4.354 124.474 120.400 -0.466 0.000 3.156 68 K HA -0.220 4.101 4.320 0.002 0.000 0.266 68 K C 0.769 177.251 176.600 -0.197 0.000 0.966 68 K CA 1.221 57.241 56.287 -0.445 0.000 0.719 68 K CB -1.834 30.226 32.500 -0.734 0.000 1.333 68 K HN 1.451 nan 8.250 nan 0.000 0.468 69 G N -1.019 107.732 108.800 -0.082 0.000 2.168 69 G HA2 -0.374 3.587 3.960 0.002 0.000 0.263 69 G HA3 -0.374 3.587 3.960 0.002 0.000 0.263 69 G C 0.143 175.035 174.900 -0.013 0.000 0.977 69 G CA 1.205 46.290 45.100 -0.026 0.000 0.659 69 G HN 0.380 nan 8.290 nan 0.000 0.533 70 K N -0.426 119.957 120.400 -0.028 0.000 2.281 70 K HA 0.834 5.155 4.320 0.002 0.000 0.242 70 K C -0.082 176.480 176.600 -0.063 0.000 0.971 70 K CA -0.799 55.467 56.287 -0.036 0.000 0.834 70 K CB 1.351 33.825 32.500 -0.042 0.000 1.181 70 K HN 0.145 nan 8.250 nan 0.000 0.435 71 I N 3.599 124.089 120.570 -0.134 0.000 2.410 71 I HA 0.390 4.561 4.170 0.002 0.000 0.286 71 I C -0.722 175.255 176.117 -0.232 0.000 1.009 71 I CA -0.507 60.606 61.300 -0.313 0.000 1.111 71 I CB 1.278 39.032 38.000 -0.410 0.000 1.262 71 I HN 0.362 nan 8.210 nan 0.000 0.443 72 M N 5.562 125.026 119.600 -0.227 0.000 2.662 72 M HA 0.566 5.048 4.480 0.002 0.000 0.310 72 M C -0.576 175.654 176.300 -0.117 0.000 1.204 72 M CA -0.673 54.550 55.300 -0.128 0.000 0.891 72 M CB 2.315 34.881 32.600 -0.056 0.000 1.732 72 M HN 0.310 nan 8.290 nan 0.000 0.467 73 R N 2.153 122.624 120.500 -0.049 0.000 2.255 73 R HA 0.622 4.963 4.340 0.002 0.000 0.326 73 R C -1.297 175.046 176.300 0.071 0.000 0.986 73 R CA -0.491 55.607 56.100 -0.003 0.000 0.847 73 R CB 1.067 31.358 30.300 -0.015 0.000 1.111 73 R HN 0.556 nan 8.270 nan 0.000 0.452 74 I N 3.433 124.104 120.570 0.168 0.000 2.436 74 I HA 0.263 4.435 4.170 0.002 0.000 0.289 74 I C 0.127 176.416 176.117 0.286 0.000 1.010 74 I CA -1.131 60.324 61.300 0.259 0.000 1.098 74 I CB 1.781 40.044 38.000 0.438 0.000 1.266 74 I HN 0.215 nan 8.210 nan 0.000 0.434 75 K N 4.035 124.550 120.400 0.192 0.000 2.322 75 K HA 0.217 4.538 4.320 0.002 0.000 0.283 75 K C 1.309 178.025 176.600 0.193 0.000 1.042 75 K CA -0.100 56.275 56.287 0.146 0.000 0.958 75 K CB 1.077 33.629 32.500 0.087 0.000 0.984 75 K HN 0.869 nan 8.250 nan 0.000 0.473 76 G N 2.893 111.819 108.800 0.211 0.000 2.475 76 G HA2 -0.269 3.692 3.960 0.002 0.000 0.220 76 G HA3 -0.269 3.692 3.960 0.002 0.000 0.220 76 G C 0.923 175.867 174.900 0.072 0.000 1.125 76 G CA 0.536 45.776 45.100 0.233 0.000 0.755 76 G HN 0.552 nan 8.290 nan 0.000 0.565 77 D N 0.403 120.836 120.400 0.055 0.000 2.182 77 D HA -0.075 4.567 4.640 0.002 0.000 0.201 77 D C 2.511 178.876 176.300 0.108 0.000 0.986 77 D CA 0.431 54.447 54.000 0.027 0.000 0.847 77 D CB -0.202 40.621 40.800 0.038 0.000 0.942 77 D HN 0.328 nan 8.370 nan 0.000 0.467 78 L N 0.405 121.710 121.223 0.135 0.000 2.275 78 L HA -0.033 4.309 4.340 0.002 0.000 0.215 78 L C 1.935 178.931 176.870 0.211 0.000 1.119 78 L CA 0.685 55.636 54.840 0.185 0.000 0.790 78 L CB -0.194 41.948 42.059 0.139 0.000 0.919 78 L HN 0.140 nan 8.230 nan 0.000 0.443 79 I N -5.201 115.411 120.570 0.069 0.000 3.936 79 I HA 0.202 4.373 4.170 0.002 0.000 0.330 79 I C 0.714 176.798 176.117 -0.055 0.000 1.509 79 I CA -0.229 61.042 61.300 -0.049 0.000 1.126 79 I CB -0.100 37.576 38.000 -0.540 0.000 1.115 79 I HN -0.057 nan 8.210 nan 0.000 0.424 80 N N 2.120 120.737 118.700 -0.137 0.000 2.906 80 N HA 0.235 4.976 4.740 0.002 0.000 0.282 80 N C -1.221 173.815 175.510 -0.790 0.000 1.293 80 N CA 0.327 53.121 53.050 -0.427 0.000 1.059 80 N CB -0.454 37.760 38.487 -0.455 0.000 1.388 80 N HN 0.392 nan 8.380 nan 0.000 0.533 81 F N -1.222 118.661 119.950 -0.111 0.000 2.626 81 F HA 0.454 4.979 4.527 -0.003 0.000 0.311 81 F C 0.577 176.318 175.800 -0.098 0.000 1.088 81 F CA -1.306 56.643 58.000 -0.085 0.000 0.949 81 F CB 1.095 40.053 39.000 -0.070 0.000 1.322 81 F HN -0.298 nan 8.300 nan 0.000 0.461 82 R N 2.710 123.278 120.500 0.113 0.000 2.538 82 R HA 0.075 4.417 4.340 0.002 0.000 0.282 82 R C -1.653 174.664 176.300 0.030 0.000 1.009 82 R CA -0.990 55.131 56.100 0.036 0.000 1.063 82 R CB 0.198 30.516 30.300 0.030 0.000 0.945 82 R HN 0.332 nan 8.270 nan 0.000 0.414 83 P HA -0.264 nan 4.420 nan 0.000 0.216 83 P C 0.655 177.954 177.300 -0.003 0.000 1.150 83 P CA 1.512 64.600 63.100 -0.020 0.000 0.843 83 P CB 0.108 31.791 31.700 -0.027 0.000 0.787 84 E N 0.130 120.332 120.200 0.003 0.000 2.333 84 E HA -0.169 4.182 4.350 0.002 0.000 0.198 84 E C 0.609 177.208 176.600 -0.002 0.000 1.007 84 E CA 1.017 57.419 56.400 0.003 0.000 0.845 84 E CB -0.868 28.835 29.700 0.005 0.000 0.766 84 E HN 0.298 nan 8.360 nan 0.000 0.507 85 D N 0.700 121.101 120.400 0.001 0.000 2.349 85 D HA 0.095 4.736 4.640 0.002 0.000 0.214 85 D C 0.098 176.361 176.300 -0.062 0.000 1.063 85 D CA -0.059 53.933 54.000 -0.014 0.000 0.847 85 D CB 0.374 41.187 40.800 0.021 0.000 0.933 85 D HN -0.025 nan 8.370 nan 0.000 0.513 86 R N 0.000 120.471 120.500 -0.049 0.000 0.000 86 R HA 0.000 4.341 4.340 0.002 0.000 0.000 86 R CA 0.000 56.054 56.100 -0.076 0.000 0.000 86 R CB 0.000 30.238 30.300 -0.103 0.000 0.000 86 R HN 0.000 nan 8.270 nan 0.000 0.000