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 3jvo_1_G DATA FIRST_RESID 2 DATA SEQUENCE AIDVLDVISL SLFKQQIEFE EDDRDELITL YAQAAFDYCX RWCDEPAWKV DATA SEQUENCE AADIPAAVKG AVLLVFADXF EHRTAQSEVQ LYENAAAERX XFIHRNW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.656 177.584 0.120 0.000 1.274 2 A CA 0.000 52.098 52.037 0.102 0.000 0.836 2 A CB 0.000 19.062 19.000 0.104 0.000 0.831 3 I N 1.653 122.339 120.570 0.192 0.000 2.395 3 I HA 0.245 4.415 4.170 0.000 0.000 0.289 3 I C -0.217 175.964 176.117 0.107 0.000 1.023 3 I CA -0.253 61.152 61.300 0.176 0.000 1.350 3 I CB 1.142 39.321 38.000 0.299 0.000 1.409 3 I HN 0.651 nan 8.210 nan 0.000 0.507 4 D N 5.652 126.038 120.400 -0.023 0.000 2.295 4 D HA 0.034 4.674 4.640 0.000 0.000 0.248 4 D C 0.806 176.926 176.300 -0.299 0.000 1.154 4 D CA -0.087 53.855 54.000 -0.096 0.000 0.857 4 D CB 1.783 42.548 40.800 -0.059 0.000 1.117 4 D HN 0.338 nan 8.370 nan 0.000 0.468 5 V N 5.315 124.958 119.914 -0.452 0.000 2.380 5 V HA -0.228 3.892 4.120 0.000 0.000 0.251 5 V C 2.062 177.990 176.094 -0.277 0.000 1.063 5 V CA 1.686 63.567 62.300 -0.697 0.000 1.055 5 V CB -0.357 31.186 31.823 -0.466 0.000 0.657 5 V HN 0.665 nan 8.190 nan 0.000 0.455 6 L N -0.244 120.900 121.223 -0.131 0.000 2.456 6 L HA -0.068 4.272 4.340 0.000 0.000 0.224 6 L C 1.932 178.752 176.870 -0.083 0.000 1.148 6 L CA 1.120 55.935 54.840 -0.042 0.000 0.825 6 L CB -0.599 41.446 42.059 -0.023 0.000 0.937 6 L HN 0.356 nan 8.230 nan 0.000 0.450 7 D N -0.832 119.494 120.400 -0.124 0.000 2.323 7 D HA -0.040 4.600 4.640 0.000 0.000 0.209 7 D C 2.137 178.358 176.300 -0.132 0.000 0.973 7 D CA 0.679 54.615 54.000 -0.107 0.000 0.874 7 D CB 0.496 41.242 40.800 -0.089 0.000 0.930 7 D HN 0.134 nan 8.370 nan 0.000 0.521 8 V N 0.346 120.145 119.914 -0.191 0.000 2.436 8 V HA 0.112 4.232 4.120 0.000 0.000 0.240 8 V C 1.067 177.043 176.094 -0.197 0.000 1.040 8 V CA 0.696 62.878 62.300 -0.196 0.000 1.052 8 V CB 0.562 32.220 31.823 -0.276 0.000 0.707 8 V HN 0.007 nan 8.190 nan 0.000 0.469 9 I N 0.765 121.202 120.570 -0.223 0.000 2.478 9 I HA 0.324 4.494 4.170 0.000 0.000 0.287 9 I C 0.134 176.097 176.117 -0.256 0.000 1.042 9 I CA -0.366 60.721 61.300 -0.355 0.000 1.067 9 I CB 2.085 39.631 38.000 -0.757 0.000 1.233 9 I HN 0.197 nan 8.210 nan 0.000 0.431 10 S N 5.171 120.744 115.700 -0.212 0.000 2.576 10 S HA 0.092 4.562 4.470 0.000 0.000 0.272 10 S C 0.967 175.561 174.600 -0.011 0.000 1.352 10 S CA -0.537 57.609 58.200 -0.091 0.000 1.021 10 S CB 1.151 64.298 63.200 -0.088 0.000 0.887 10 S HN 0.633 nan 8.310 nan 0.000 0.542 11 L N 2.383 123.655 121.223 0.081 0.000 2.042 11 L HA -0.056 4.284 4.340 0.000 0.000 0.210 11 L C 2.705 179.623 176.870 0.080 0.000 1.076 11 L CA 2.390 57.314 54.840 0.139 0.000 0.749 11 L CB -1.431 40.669 42.059 0.067 0.000 0.893 11 L HN 0.995 nan 8.230 nan 0.000 0.432 12 S N -0.950 114.761 115.700 0.018 0.000 2.365 12 S HA -0.213 4.257 4.470 0.000 0.000 0.225 12 S C 2.063 176.641 174.600 -0.037 0.000 1.039 12 S CA 1.832 60.031 58.200 -0.002 0.000 1.033 12 S CB -0.401 62.786 63.200 -0.022 0.000 0.887 12 S HN 0.511 nan 8.310 nan 0.000 0.447 13 L N -0.372 120.781 121.223 -0.117 0.000 2.056 13 L HA -0.047 4.293 4.340 0.000 0.000 0.207 13 L C 2.302 179.023 176.870 -0.248 0.000 1.078 13 L CA 1.305 56.021 54.840 -0.206 0.000 0.749 13 L CB -0.566 41.304 42.059 -0.314 0.000 0.901 13 L HN 0.322 nan 8.230 nan 0.000 0.433 14 F N 0.598 120.399 119.950 -0.247 0.000 2.126 14 F HA -0.268 4.259 4.527 0.000 0.000 0.299 14 F C 2.546 178.248 175.800 -0.164 0.000 1.096 14 F CA 1.522 59.248 58.000 -0.457 0.000 1.255 14 F CB -0.464 38.039 39.000 -0.827 0.000 0.997 14 F HN -0.049 nan 8.300 nan 0.000 0.479 15 K N -0.227 120.249 120.400 0.127 0.000 2.097 15 K HA -0.195 4.126 4.320 0.000 0.000 0.206 15 K C 2.011 178.675 176.600 0.106 0.000 1.049 15 K CA 1.418 57.796 56.287 0.151 0.000 0.933 15 K CB -0.341 32.255 32.500 0.160 0.000 0.717 15 K HN 0.404 nan 8.250 nan 0.000 0.442 16 Q N 0.484 120.313 119.800 0.047 0.000 2.167 16 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 16 Q C 2.160 178.183 176.000 0.038 0.000 0.970 16 Q CA 1.222 57.040 55.803 0.026 0.000 0.855 16 Q CB -0.019 28.711 28.738 -0.013 0.000 0.911 16 Q HN 0.210 nan 8.270 nan 0.000 0.438 17 Q N 1.435 121.265 119.800 0.051 0.000 2.096 17 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 17 Q C 1.651 177.719 176.000 0.113 0.000 0.982 17 Q CA 1.690 57.549 55.803 0.093 0.000 0.850 17 Q CB -0.152 28.685 28.738 0.165 0.000 0.901 17 Q HN 0.634 nan 8.270 nan 0.000 0.422 18 I N -2.938 117.701 120.570 0.114 0.000 3.875 18 I HA 0.257 4.427 4.170 0.000 0.000 0.329 18 I C -0.587 175.552 176.117 0.037 0.000 1.295 18 I CA 0.063 61.361 61.300 -0.004 0.000 1.129 18 I CB -0.340 37.449 38.000 -0.353 0.000 1.008 18 I HN 0.073 nan 8.210 nan 0.000 0.413 19 E N 1.142 121.384 120.200 0.071 0.000 2.297 19 E HA -0.267 4.083 4.350 0.000 0.000 0.228 19 E C -0.569 176.109 176.600 0.130 0.000 1.213 19 E CA 0.284 56.732 56.400 0.080 0.000 0.712 19 E CB -1.508 28.233 29.700 0.068 0.000 1.202 19 E HN 0.605 nan 8.360 nan 0.000 0.376 20 F N 0.173 120.092 119.950 -0.052 0.000 2.403 20 F HA 0.313 4.840 4.527 0.000 0.000 0.355 20 F C 0.961 176.756 175.800 -0.009 0.000 1.119 20 F CA -0.752 57.223 58.000 -0.042 0.000 1.007 20 F CB 1.226 40.131 39.000 -0.159 0.000 1.194 20 F HN -0.166 nan 8.300 nan 0.000 0.443 21 E N 2.274 122.263 120.200 -0.351 0.000 2.276 21 E HA 0.027 4.377 4.350 0.000 0.000 0.193 21 E C -0.016 176.407 176.600 -0.295 0.000 0.983 21 E CA 0.325 56.583 56.400 -0.235 0.000 0.861 21 E CB 0.164 29.770 29.700 -0.158 0.000 0.817 21 E HN 0.668 nan 8.360 nan 0.000 0.485 22 E N 0.807 120.647 120.200 -0.601 0.000 2.404 22 E HA 0.010 4.360 4.350 0.000 0.000 0.261 22 E C -0.046 176.493 176.600 -0.101 0.000 1.074 22 E CA 0.173 56.349 56.400 -0.373 0.000 0.917 22 E CB 0.508 29.930 29.700 -0.464 0.000 0.965 22 E HN 0.017 nan 8.360 nan 0.000 0.433 23 D N 0.835 121.236 120.400 0.001 0.000 2.398 23 D HA -0.055 4.585 4.640 0.000 0.000 0.210 23 D C 0.193 176.556 176.300 0.105 0.000 1.094 23 D CA 0.244 54.287 54.000 0.071 0.000 0.839 23 D CB 0.207 41.026 40.800 0.031 0.000 0.963 23 D HN 0.435 nan 8.370 nan 0.000 0.506 24 D N -0.102 120.371 120.400 0.122 0.000 2.324 24 D HA -0.044 4.596 4.640 0.000 0.000 0.235 24 D C 0.977 177.371 176.300 0.157 0.000 1.095 24 D CA 0.056 54.126 54.000 0.117 0.000 0.871 24 D CB 0.205 41.059 40.800 0.090 0.000 0.906 24 D HN -0.092 nan 8.370 nan 0.000 0.522 25 R N 0.289 120.927 120.500 0.230 0.000 2.629 25 R HA 0.135 4.475 4.340 0.000 0.000 0.408 25 R C 0.148 176.507 176.300 0.098 0.000 1.057 25 R CA -0.258 55.946 56.100 0.172 0.000 1.119 25 R CB 0.406 30.840 30.300 0.224 0.000 1.403 25 R HN 0.046 nan 8.270 nan 0.000 0.576 26 D N 1.178 121.633 120.400 0.091 0.000 2.117 26 D HA -0.191 4.449 4.640 0.000 0.000 0.197 26 D C 1.605 177.902 176.300 -0.004 0.000 0.987 26 D CA 1.234 55.266 54.000 0.054 0.000 0.829 26 D CB 0.362 41.191 40.800 0.049 0.000 0.961 26 D HN 0.394 nan 8.370 nan 0.000 0.460 27 E N -0.023 120.165 120.200 -0.020 0.000 2.047 27 E HA -0.158 4.192 4.350 0.000 0.000 0.191 27 E C 2.131 178.659 176.600 -0.121 0.000 0.987 27 E CA 0.417 56.783 56.400 -0.056 0.000 0.799 27 E CB -0.077 29.598 29.700 -0.042 0.000 0.752 27 E HN 0.067 nan 8.360 nan 0.000 0.449 28 L N 1.091 122.220 121.223 -0.157 0.000 1.989 28 L HA -0.170 4.170 4.340 0.000 0.000 0.211 28 L C 2.213 178.796 176.870 -0.478 0.000 1.071 28 L CA 1.647 56.278 54.840 -0.348 0.000 0.749 28 L CB -0.395 41.474 42.059 -0.317 0.000 0.890 28 L HN 0.258 nan 8.230 nan 0.000 0.431 29 I N -1.026 119.426 120.570 -0.197 0.000 2.208 29 I HA -0.357 3.813 4.170 0.000 0.000 0.245 29 I C 2.229 178.345 176.117 -0.003 0.000 1.097 29 I CA 1.850 63.169 61.300 0.032 0.000 1.363 29 I CB -0.712 37.358 38.000 0.117 0.000 1.051 29 I HN 0.314 nan 8.210 nan 0.000 0.413 30 T N 1.216 115.714 114.554 -0.095 0.000 2.759 30 T HA -0.214 4.136 4.350 0.000 0.000 0.269 30 T C 1.939 176.571 174.700 -0.113 0.000 1.042 30 T CA 1.354 63.376 62.100 -0.130 0.000 1.140 30 T CB -0.349 68.466 68.868 -0.088 0.000 0.864 30 T HN 0.350 nan 8.240 nan 0.000 0.455 31 L N -0.361 120.782 121.223 -0.132 0.000 2.056 31 L HA -0.126 4.214 4.340 0.000 0.000 0.207 31 L C 2.293 179.180 176.870 0.027 0.000 1.078 31 L CA 1.545 56.329 54.840 -0.093 0.000 0.749 31 L CB -0.332 41.627 42.059 -0.167 0.000 0.901 31 L HN 0.211 nan 8.230 nan 0.000 0.433 32 Y N 0.172 120.492 120.300 0.033 0.000 2.181 32 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 32 Y C 2.709 178.694 175.900 0.142 0.000 1.146 32 Y CA 0.681 58.824 58.100 0.071 0.000 1.164 32 Y CB -1.356 37.120 38.460 0.026 0.000 0.982 32 Y HN 0.291 nan 8.280 nan 0.000 0.515 33 A N -0.042 122.870 122.820 0.153 0.000 1.902 33 A HA -0.249 4.071 4.320 0.000 0.000 0.217 33 A C 2.172 179.731 177.584 -0.042 0.000 1.181 33 A CA 1.834 53.665 52.037 -0.345 0.000 0.623 33 A CB -0.754 17.489 19.000 -1.262 0.000 0.818 33 A HN 0.534 nan 8.150 nan 0.000 0.443 34 Q N -0.680 119.125 119.800 0.008 0.000 2.084 34 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 34 Q C 2.428 178.549 176.000 0.203 0.000 0.978 34 Q CA 1.345 57.217 55.803 0.115 0.000 0.844 34 Q CB -0.384 28.394 28.738 0.067 0.000 0.898 34 Q HN 0.684 nan 8.270 nan 0.000 0.426 35 A N 1.115 124.043 122.820 0.180 0.000 1.902 35 A HA -0.117 4.203 4.320 0.000 0.000 0.217 35 A C 2.297 180.021 177.584 0.234 0.000 1.181 35 A CA 1.594 53.745 52.037 0.190 0.000 0.623 35 A CB -0.807 18.296 19.000 0.170 0.000 0.818 35 A HN 0.394 nan 8.150 nan 0.000 0.443 36 A N -1.373 121.601 122.820 0.256 0.000 1.898 36 A HA -0.008 4.312 4.320 0.000 0.000 0.216 36 A C 2.045 179.846 177.584 0.361 0.000 1.181 36 A CA 1.593 53.807 52.037 0.295 0.000 0.620 36 A CB -0.665 18.535 19.000 0.333 0.000 0.819 36 A HN 0.628 nan 8.150 nan 0.000 0.442 37 F N 1.142 121.208 119.950 0.193 0.000 2.113 37 F HA -0.127 4.400 4.527 0.000 0.000 0.297 37 F C 1.910 177.812 175.800 0.171 0.000 1.103 37 F CA 1.930 60.034 58.000 0.174 0.000 1.248 37 F CB -0.433 38.650 39.000 0.139 0.000 0.999 37 F HN 0.362 nan 8.300 nan 0.000 0.475 38 D N -0.907 119.609 120.400 0.193 0.000 2.116 38 D HA -0.325 4.315 4.640 0.000 0.000 0.193 38 D C 2.210 178.552 176.300 0.071 0.000 0.998 38 D CA 1.925 55.975 54.000 0.083 0.000 0.836 38 D CB -0.697 40.197 40.800 0.157 0.000 0.951 38 D HN 0.457 nan 8.370 nan 0.000 0.449 39 Y N 0.767 121.099 120.300 0.054 0.000 2.114 39 Y HA -0.075 4.475 4.550 0.000 0.000 0.284 39 Y C 1.341 177.291 175.900 0.084 0.000 1.143 39 Y CA 0.924 59.069 58.100 0.076 0.000 1.135 39 Y CB -0.540 37.968 38.460 0.081 0.000 0.980 39 Y HN 0.065 nan 8.280 nan 0.000 0.499 43 W N 2.019 123.116 121.300 -0.337 0.000 2.355 43 W HA -0.157 4.503 4.660 0.000 0.000 0.309 43 W C 1.964 178.312 176.519 -0.284 0.000 1.206 43 W CA 2.113 59.251 57.345 -0.344 0.000 1.284 43 W CB -0.121 29.061 29.460 -0.462 0.000 1.145 43 W HN 0.153 nan 8.180 nan 0.000 0.502 44 C N -0.406 118.989 119.300 0.159 0.000 2.440 44 C HA -0.136 4.324 4.460 0.000 0.000 0.278 44 C C 0.837 175.642 174.990 -0.308 0.000 1.295 44 C CA 1.137 60.154 59.018 -0.002 0.000 1.738 44 C CB -1.334 26.529 27.740 0.204 0.000 1.987 44 C HN 0.541 nan 8.230 nan 0.000 0.492 45 D N 0.611 120.850 120.400 -0.270 0.000 2.699 45 D HA -0.187 4.453 4.640 0.000 0.000 0.239 45 D C -0.355 175.709 176.300 -0.393 0.000 1.136 45 D CA 0.803 54.618 54.000 -0.307 0.000 0.668 45 D CB -0.901 39.701 40.800 -0.330 0.000 1.060 45 D HN 0.637 nan 8.370 nan 0.000 0.429 46 E N 0.113 119.992 120.200 -0.535 0.000 2.063 46 E HA 0.434 4.784 4.350 0.000 0.000 0.265 46 E C -1.878 174.381 176.600 -0.569 0.000 0.919 46 E CA -1.949 53.985 56.400 -0.776 0.000 0.756 46 E CB 1.239 29.926 29.700 -1.688 0.000 1.120 46 E HN 0.054 nan 8.360 nan 0.000 0.414 47 P HA -0.066 nan 4.420 nan 0.000 0.220 47 P C 0.624 177.836 177.300 -0.147 0.000 1.148 47 P CA 1.027 64.012 63.100 -0.192 0.000 0.803 47 P CB 0.295 31.908 31.700 -0.145 0.000 0.782 48 A N -1.780 120.910 122.820 -0.216 0.000 2.239 48 A HA -0.066 4.254 4.320 0.000 0.000 0.209 48 A C 0.237 177.870 177.584 0.081 0.000 1.171 48 A CA 0.200 52.186 52.037 -0.086 0.000 0.768 48 A CB -1.018 17.931 19.000 -0.085 0.000 0.790 48 A HN 0.170 nan 8.150 nan 0.000 0.478 49 W N 0.433 121.728 121.300 -0.008 0.000 2.318 49 W HA 0.500 5.160 4.660 -0.000 0.000 0.362 49 W C 0.544 177.075 176.519 0.020 0.000 0.978 49 W CA -0.959 56.388 57.345 0.004 0.000 1.509 49 W CB 0.496 29.956 29.460 -0.000 0.000 1.437 49 W HN 0.095 nan 8.180 nan 0.000 0.361 50 K N 1.447 121.978 120.400 0.218 0.000 2.202 50 K HA 0.030 4.350 4.320 0.000 0.000 0.201 50 K C 0.735 177.408 176.600 0.122 0.000 1.051 50 K CA 0.799 57.167 56.287 0.135 0.000 0.977 50 K CB 0.074 32.629 32.500 0.090 0.000 0.792 50 K HN 0.200 nan 8.250 nan 0.000 0.469 51 V N -3.752 116.229 119.914 0.112 0.000 3.046 51 V HA 0.662 4.782 4.120 0.000 0.000 0.316 51 V C 0.964 177.094 176.094 0.059 0.000 1.104 51 V CA -0.516 61.829 62.300 0.074 0.000 1.006 51 V CB 1.445 33.294 31.823 0.043 0.000 1.058 51 V HN -0.037 nan 8.190 nan 0.000 0.440 52 A N 1.541 124.377 122.820 0.026 0.000 1.948 52 A HA -0.055 4.266 4.320 0.000 0.000 0.220 52 A C 2.181 179.734 177.584 -0.052 0.000 1.177 52 A CA 2.696 54.724 52.037 -0.016 0.000 0.636 52 A CB -1.080 17.886 19.000 -0.056 0.000 0.815 52 A HN 1.862 nan 8.150 nan 0.000 0.449 53 A N -0.537 122.257 122.820 -0.043 0.000 2.121 53 A HA -0.087 4.233 4.320 0.000 0.000 0.218 53 A C 1.507 179.042 177.584 -0.082 0.000 1.154 53 A CA 1.569 53.571 52.037 -0.060 0.000 0.679 53 A CB -0.419 18.560 19.000 -0.036 0.000 0.795 53 A HN 0.470 nan 8.150 nan 0.000 0.458 54 D N 0.079 120.436 120.400 -0.072 0.000 2.269 54 D HA -0.004 4.636 4.640 0.000 0.000 0.208 54 D C 0.569 176.609 176.300 -0.433 0.000 0.963 54 D CA 0.353 54.284 54.000 -0.114 0.000 0.864 54 D CB -0.131 40.706 40.800 0.061 0.000 0.936 54 D HN 0.289 nan 8.370 nan 0.000 0.505 55 I N 3.033 123.335 120.570 -0.446 0.000 2.587 55 I HA 0.085 4.255 4.170 0.000 0.000 0.284 55 I C -1.990 173.765 176.117 -0.603 0.000 1.134 55 I CA -2.099 58.770 61.300 -0.720 0.000 1.410 55 I CB -0.522 37.272 38.000 -0.342 0.000 1.392 55 I HN -0.265 nan 8.210 nan 0.000 0.545 56 P HA 0.149 nan 4.420 nan 0.000 0.272 56 P C 0.619 177.721 177.300 -0.331 0.000 1.223 56 P CA -0.247 62.525 63.100 -0.547 0.000 0.784 56 P CB 0.781 31.901 31.700 -0.968 0.000 0.923 57 A N 2.554 125.271 122.820 -0.171 0.000 1.908 57 A HA -0.192 4.128 4.320 0.000 0.000 0.218 57 A C 2.124 179.683 177.584 -0.041 0.000 1.181 57 A CA 2.282 54.265 52.037 -0.089 0.000 0.627 57 A CB -1.690 17.285 19.000 -0.041 0.000 0.818 57 A HN 0.567 nan 8.150 nan 0.000 0.445 58 A N -0.696 122.142 122.820 0.029 0.000 1.933 58 A HA 0.015 4.335 4.320 0.000 0.000 0.218 58 A C 2.210 179.837 177.584 0.072 0.000 1.175 58 A CA 1.765 53.867 52.037 0.108 0.000 0.628 58 A CB -0.837 18.321 19.000 0.263 0.000 0.814 58 A HN 0.411 nan 8.150 nan 0.000 0.444 59 V N 0.030 119.938 119.914 -0.009 0.000 2.427 59 V HA -0.255 3.865 4.120 0.000 0.000 0.248 59 V C 2.394 178.486 176.094 -0.003 0.000 1.051 59 V CA 2.264 64.552 62.300 -0.019 0.000 1.048 59 V CB -0.675 31.043 31.823 -0.175 0.000 0.666 59 V HN 0.540 nan 8.190 nan 0.000 0.456 60 K N 0.407 120.776 120.400 -0.051 0.000 2.063 60 K HA -0.139 4.181 4.320 0.000 0.000 0.208 60 K C 2.272 178.871 176.600 -0.002 0.000 1.048 60 K CA 1.531 57.801 56.287 -0.029 0.000 0.928 60 K CB -0.708 31.737 32.500 -0.091 0.000 0.713 60 K HN 0.557 nan 8.250 nan 0.000 0.442 61 G N 1.131 109.933 108.800 0.003 0.000 2.446 61 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 61 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 61 G C 1.618 176.552 174.900 0.056 0.000 1.168 61 G CA 1.069 46.183 45.100 0.023 0.000 0.771 61 G HN 0.376 nan 8.290 nan 0.000 0.551 62 A N 0.044 122.904 122.820 0.067 0.000 1.902 62 A HA 0.071 4.391 4.320 0.000 0.000 0.217 62 A C 2.616 180.280 177.584 0.133 0.000 1.181 62 A CA 1.856 53.940 52.037 0.079 0.000 0.623 62 A CB -0.659 18.372 19.000 0.053 0.000 0.818 62 A HN 0.274 nan 8.150 nan 0.000 0.443 63 V N 0.180 120.195 119.914 0.169 0.000 2.332 63 V HA -0.273 3.847 4.120 0.000 0.000 0.248 63 V C 2.560 178.850 176.094 0.326 0.000 1.055 63 V CA 1.962 64.425 62.300 0.273 0.000 1.038 63 V CB -0.772 31.256 31.823 0.342 0.000 0.651 63 V HN 0.576 nan 8.190 nan 0.000 0.450 64 L N -0.886 120.473 121.223 0.226 0.000 2.079 64 L HA -0.211 4.129 4.340 0.000 0.000 0.210 64 L C 2.374 179.418 176.870 0.289 0.000 1.081 64 L CA 1.555 56.545 54.840 0.249 0.000 0.752 64 L CB -0.457 41.646 42.059 0.073 0.000 0.896 64 L HN 0.322 nan 8.230 nan 0.000 0.433 65 L N -1.433 119.899 121.223 0.182 0.000 2.072 65 L HA -0.151 4.189 4.340 0.000 0.000 0.205 65 L C 2.450 179.391 176.870 0.119 0.000 1.079 65 L CA 0.613 55.532 54.840 0.132 0.000 0.752 65 L CB -0.418 41.691 42.059 0.083 0.000 0.906 65 L HN 0.024 nan 8.230 nan 0.000 0.436 66 V N -0.285 119.712 119.914 0.138 0.000 2.358 66 V HA -0.303 3.817 4.120 0.000 0.000 0.246 66 V C 2.243 178.389 176.094 0.087 0.000 1.047 66 V CA 1.900 64.247 62.300 0.078 0.000 1.035 66 V CB -0.604 31.277 31.823 0.096 0.000 0.658 66 V HN 0.396 nan 8.190 nan 0.000 0.452 67 F N 1.955 121.953 119.950 0.081 0.000 2.069 67 F HA -0.184 4.343 4.527 0.000 0.000 0.298 67 F C 2.270 178.082 175.800 0.020 0.000 1.113 67 F CA 1.816 59.859 58.000 0.073 0.000 1.214 67 F CB -0.609 38.511 39.000 0.200 0.000 0.978 67 F HN 0.060 nan 8.300 nan 0.000 0.474 68 A N -0.364 122.408 122.820 -0.079 0.000 1.972 68 A HA -0.122 4.198 4.320 0.000 0.000 0.219 68 A C 1.160 178.594 177.584 -0.250 0.000 1.169 68 A CA 1.185 53.084 52.037 -0.231 0.000 0.635 68 A CB -1.199 17.829 19.000 0.047 0.000 0.810 68 A HN 0.568 nan 8.150 nan 0.000 0.446 72 E N 0.239 120.131 120.200 -0.513 0.000 2.190 72 E HA 0.081 4.431 4.350 0.000 0.000 0.191 72 E C -0.322 175.887 176.600 -0.652 0.000 0.978 72 E CA 0.911 56.945 56.400 -0.610 0.000 0.839 72 E CB -0.156 29.096 29.700 -0.747 0.000 0.787 72 E HN 0.556 nan 8.360 nan 0.000 0.473 73 H N 0.105 119.022 119.070 -0.255 0.000 2.792 73 H HA 0.352 4.908 4.556 0.000 0.000 0.298 73 H C 0.788 175.981 175.328 -0.225 0.000 1.042 73 H CA -0.454 55.473 56.048 -0.201 0.000 1.300 73 H CB 1.058 30.725 29.762 -0.157 0.000 1.431 73 H HN -0.179 nan 8.280 nan 0.000 0.496 74 R N 1.103 121.537 120.500 -0.110 0.000 2.280 74 R HA 0.054 4.394 4.340 0.000 0.000 0.195 74 R C 0.252 176.510 176.300 -0.070 0.000 0.935 74 R CA 0.276 56.301 56.100 -0.125 0.000 1.033 74 R CB 0.380 30.601 30.300 -0.132 0.000 0.964 74 R HN 0.564 nan 8.270 nan 0.000 0.489 75 T N -3.395 111.128 114.554 -0.053 0.000 2.856 75 T HA 0.574 4.924 4.350 0.000 0.000 0.283 75 T C 0.987 175.659 174.700 -0.048 0.000 1.008 75 T CA -0.448 61.625 62.100 -0.044 0.000 0.997 75 T CB 2.414 71.258 68.868 -0.041 0.000 0.992 75 T HN -0.023 nan 8.240 nan 0.000 0.454 76 A N 1.679 124.474 122.820 -0.041 0.000 2.067 76 A HA 0.106 4.426 4.320 0.000 0.000 0.219 76 A C 0.968 178.522 177.584 -0.049 0.000 1.158 76 A CA 0.796 52.808 52.037 -0.042 0.000 0.661 76 A CB -0.390 18.593 19.000 -0.029 0.000 0.801 76 A HN 0.848 nan 8.150 nan 0.000 0.452 77 Q N -0.410 119.361 119.800 -0.048 0.000 2.375 77 Q HA 0.546 4.886 4.340 0.000 0.000 0.271 77 Q C -0.945 175.019 176.000 -0.060 0.000 1.074 77 Q CA -0.472 55.299 55.803 -0.055 0.000 0.808 77 Q CB 2.232 30.944 28.738 -0.043 0.000 1.327 77 Q HN 0.399 nan 8.270 nan 0.000 0.441 78 S N 0.072 115.727 115.700 -0.075 0.000 2.599 78 S HA 0.363 4.833 4.470 0.000 0.000 0.294 78 S C 0.046 174.605 174.600 -0.069 0.000 1.094 78 S CA -0.764 57.392 58.200 -0.073 0.000 0.931 78 S CB 1.585 64.729 63.200 -0.092 0.000 1.093 78 S HN 0.585 nan 8.310 nan 0.000 0.488 79 E N 0.453 120.620 120.200 -0.054 0.000 2.152 79 E HA 0.044 4.394 4.350 0.000 0.000 0.192 79 E C 0.809 177.377 176.600 -0.054 0.000 0.983 79 E CA 0.923 57.296 56.400 -0.045 0.000 0.818 79 E CB -0.391 29.291 29.700 -0.030 0.000 0.758 79 E HN 0.653 nan 8.360 nan 0.000 0.467 80 V N 0.039 119.913 119.914 -0.067 0.000 2.427 80 V HA 0.323 4.443 4.120 0.000 0.000 0.286 80 V C -0.077 175.925 176.094 -0.153 0.000 1.034 80 V CA -1.383 60.869 62.300 -0.080 0.000 0.893 80 V CB 1.475 33.269 31.823 -0.049 0.000 0.982 80 V HN -0.061 nan 8.190 nan 0.000 0.452 81 Q N 3.740 123.423 119.800 -0.195 0.000 2.315 81 Q HA 0.339 4.679 4.340 0.000 0.000 0.289 81 Q C -0.952 174.726 176.000 -0.537 0.000 1.044 81 Q CA 0.503 56.088 55.803 -0.363 0.000 0.920 81 Q CB 0.634 29.117 28.738 -0.424 0.000 1.214 81 Q HN 0.856 nan 8.270 nan 0.000 0.392 82 L N 4.578 125.479 121.223 -0.537 0.000 2.325 82 L HA 0.447 4.787 4.340 0.000 0.000 0.278 82 L C -0.961 175.556 176.870 -0.590 0.000 1.023 82 L CA -0.978 53.558 54.840 -0.506 0.000 0.811 82 L CB 0.919 42.739 42.059 -0.398 0.000 1.249 82 L HN 0.703 nan 8.230 nan 0.000 0.431 83 Y N 0.302 120.550 120.300 -0.088 0.000 2.377 83 Y HA 0.279 4.829 4.550 -0.000 0.000 0.339 83 Y C 0.272 176.145 175.900 -0.045 0.000 1.011 83 Y CA -0.950 57.119 58.100 -0.052 0.000 1.093 83 Y CB 1.378 39.817 38.460 -0.035 0.000 1.201 83 Y HN 0.509 nan 8.280 nan 0.000 0.455 84 E N 2.567 122.831 120.200 0.106 0.000 2.415 84 E HA -0.055 4.295 4.350 0.000 0.000 0.263 84 E C -0.457 176.183 176.600 0.067 0.000 0.995 84 E CA -0.243 56.191 56.400 0.057 0.000 0.915 84 E CB 0.445 30.171 29.700 0.043 0.000 0.951 84 E HN 0.575 nan 8.360 nan 0.000 0.449 85 N N 3.664 122.392 118.700 0.048 0.000 2.420 85 N HA 0.129 4.869 4.740 0.000 0.000 0.249 85 N C 0.204 175.730 175.510 0.026 0.000 1.033 85 N CA 0.264 53.339 53.050 0.041 0.000 0.944 85 N CB 1.310 39.824 38.487 0.046 0.000 1.113 85 N HN 0.558 nan 8.380 nan 0.000 0.502 86 A N 4.074 126.907 122.820 0.022 0.000 2.024 86 A HA -0.071 4.249 4.320 0.000 0.000 0.220 86 A C 2.062 179.652 177.584 0.009 0.000 1.164 86 A CA 1.727 53.772 52.037 0.012 0.000 0.643 86 A CB -0.830 18.175 19.000 0.007 0.000 0.806 86 A HN 0.790 nan 8.150 nan 0.000 0.451 87 A N -0.028 122.802 122.820 0.017 0.000 1.940 87 A HA 0.083 4.403 4.320 0.000 0.000 0.219 87 A C 2.467 180.062 177.584 0.018 0.000 1.176 87 A CA 2.161 54.211 52.037 0.022 0.000 0.631 87 A CB -0.925 18.091 19.000 0.028 0.000 0.814 87 A HN 1.032 nan 8.150 nan 0.000 0.446 88 A N 0.810 123.634 122.820 0.006 0.000 1.845 88 A HA -0.152 4.168 4.320 0.000 0.000 0.215 88 A C 1.923 179.460 177.584 -0.079 0.000 1.195 88 A CA 1.946 53.974 52.037 -0.015 0.000 0.616 88 A CB -0.721 18.272 19.000 -0.011 0.000 0.832 88 A HN 0.724 nan 8.150 nan 0.000 0.443 89 E N 0.517 120.652 120.200 -0.108 0.000 2.110 89 E HA -0.119 4.231 4.350 0.000 0.000 0.193 89 E C 1.284 177.862 176.600 -0.037 0.000 0.988 89 E CA 0.745 57.028 56.400 -0.195 0.000 0.804 89 E CB -0.339 29.301 29.700 -0.099 0.000 0.745 89 E HN 0.578 nan 8.360 nan 0.000 0.458 94 I N -0.451 120.295 120.570 0.294 0.000 3.176 94 I HA 0.121 4.291 4.170 0.000 0.000 0.275 94 I C 0.745 176.735 176.117 -0.212 0.000 1.298 94 I CA 1.744 63.069 61.300 0.041 0.000 1.445 94 I CB -0.873 37.149 38.000 0.036 0.000 1.075 94 I HN 0.298 nan 8.210 nan 0.000 0.482 95 H N -0.232 118.933 119.070 0.159 0.000 2.649 95 H HA 0.395 4.951 4.556 0.000 0.000 0.258 95 H C 0.193 175.547 175.328 0.043 0.000 1.165 95 H CA -0.687 55.480 56.048 0.198 0.000 1.006 95 H CB 0.386 30.387 29.762 0.399 0.000 1.743 95 H HN 0.110 nan 8.280 nan 0.000 0.609 96 R N 1.544 121.988 120.500 -0.093 0.000 2.389 96 R HA 0.073 4.413 4.340 0.000 0.000 0.295 96 R C -0.516 175.375 176.300 -0.682 0.000 1.075 96 R CA -0.319 55.481 56.100 -0.500 0.000 1.005 96 R CB 0.108 29.837 30.300 -0.951 0.000 0.987 96 R HN 0.200 nan 8.270 nan 0.000 0.452 97 N N 3.574 121.901 118.700 -0.622 0.000 2.411 97 N HA 0.134 4.874 4.740 0.000 0.000 0.259 97 N C -1.052 174.128 175.510 -0.549 0.000 1.103 97 N CA -0.282 52.478 53.050 -0.483 0.000 0.954 97 N CB 0.477 38.721 38.487 -0.406 0.000 1.085 97 N HN 0.419 nan 8.380 nan 0.000 0.485 98 W N 0.000 121.184 121.300 -0.194 0.000 2.388 98 W HA 0.000 4.660 4.660 0.000 0.000 0.303 98 W CA 0.000 57.239 57.345 -0.177 0.000 1.226 98 W CB 0.000 29.361 29.460 -0.165 0.000 1.126 98 W HN 0.000 nan 8.180 nan 0.000 0.535