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_H DATA FIRST_RESID 2 DATA SEQUENCE AIDVLDVISL SLFKQQIEFE EDDRDELITL YAQAAFDYCX RWCDEPAWKV DATA SEQUENCE AADIPAAVKG AVLLVFADXF EHRTAQSEVQ LYENAAAERX XFIHRN 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 0.000 177.662 177.584 0.130 0.000 1.274 2 A CA 0.000 52.105 52.037 0.114 0.000 0.836 2 A CB 0.000 19.071 19.000 0.118 0.000 0.831 3 I N 1.632 122.327 120.570 0.208 0.000 2.365 3 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 3 I C -0.291 175.891 176.117 0.108 0.000 1.004 3 I CA -0.261 61.150 61.300 0.184 0.000 1.311 3 I CB 1.296 39.483 38.000 0.313 0.000 1.401 3 I HN 0.649 nan 8.210 nan 0.000 0.491 4 D N 5.613 125.998 120.400 -0.025 0.000 2.295 4 D HA 0.031 4.671 4.640 -0.000 0.000 0.248 4 D C 0.843 176.965 176.300 -0.297 0.000 1.154 4 D CA -0.084 53.859 54.000 -0.095 0.000 0.857 4 D CB 1.778 42.545 40.800 -0.055 0.000 1.117 4 D HN 0.336 nan 8.370 nan 0.000 0.468 5 V N 5.387 125.032 119.914 -0.447 0.000 2.380 5 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 5 V C 2.030 177.968 176.094 -0.260 0.000 1.063 5 V CA 1.701 63.599 62.300 -0.670 0.000 1.055 5 V CB -0.376 31.197 31.823 -0.416 0.000 0.657 5 V HN 0.671 nan 8.190 nan 0.000 0.455 6 L N -0.224 120.922 121.223 -0.128 0.000 2.456 6 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 6 L C 1.899 178.724 176.870 -0.075 0.000 1.148 6 L CA 1.117 55.933 54.840 -0.041 0.000 0.825 6 L CB -0.630 41.413 42.059 -0.027 0.000 0.937 6 L HN 0.361 nan 8.230 nan 0.000 0.450 7 D N -0.829 119.500 120.400 -0.118 0.000 2.333 7 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 7 D C 2.118 178.342 176.300 -0.126 0.000 0.984 7 D CA 0.658 54.596 54.000 -0.103 0.000 0.873 7 D CB 0.529 41.278 40.800 -0.086 0.000 0.935 7 D HN 0.131 nan 8.370 nan 0.000 0.521 8 V N 0.241 120.044 119.914 -0.185 0.000 2.492 8 V HA 0.139 4.259 4.120 -0.000 0.000 0.241 8 V C 1.026 177.012 176.094 -0.180 0.000 1.041 8 V CA 0.629 62.818 62.300 -0.185 0.000 1.057 8 V CB 0.646 32.312 31.823 -0.263 0.000 0.711 8 V HN -0.004 nan 8.190 nan 0.000 0.468 9 I N 0.803 121.254 120.570 -0.199 0.000 2.478 9 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 9 I C 0.156 176.145 176.117 -0.213 0.000 1.042 9 I CA -0.357 60.751 61.300 -0.321 0.000 1.067 9 I CB 2.115 39.693 38.000 -0.703 0.000 1.233 9 I HN 0.194 nan 8.210 nan 0.000 0.431 10 S N 5.286 120.874 115.700 -0.186 0.000 2.573 10 S HA 0.085 4.555 4.470 -0.000 0.000 0.277 10 S C 1.016 175.620 174.600 0.007 0.000 1.346 10 S CA -0.541 57.614 58.200 -0.075 0.000 1.034 10 S CB 1.109 64.263 63.200 -0.076 0.000 0.879 10 S HN 0.629 nan 8.310 nan 0.000 0.528 11 L N 2.900 124.170 121.223 0.078 0.000 2.043 11 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 11 L C 2.729 179.648 176.870 0.081 0.000 1.075 11 L CA 2.652 57.567 54.840 0.125 0.000 0.752 11 L CB -1.571 40.522 42.059 0.057 0.000 0.891 11 L HN 1.041 nan 8.230 nan 0.000 0.432 12 S N -1.203 114.512 115.700 0.024 0.000 2.370 12 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 12 S C 2.029 176.618 174.600 -0.019 0.000 1.033 12 S CA 1.480 59.687 58.200 0.011 0.000 1.011 12 S CB -1.084 62.111 63.200 -0.007 0.000 0.852 12 S HN 0.354 nan 8.310 nan 0.000 0.457 13 L N 0.503 121.670 121.223 -0.093 0.000 2.046 13 L HA 0.170 4.510 4.340 -0.000 0.000 0.208 13 L C 2.235 178.978 176.870 -0.212 0.000 1.077 13 L CA 1.409 56.141 54.840 -0.179 0.000 0.747 13 L CB -1.195 40.688 42.059 -0.294 0.000 0.896 13 L HN 0.237 nan 8.230 nan 0.000 0.432 14 F N 0.167 119.984 119.950 -0.222 0.000 2.126 14 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 14 F C 2.399 178.124 175.800 -0.126 0.000 1.096 14 F CA 1.598 59.356 58.000 -0.403 0.000 1.255 14 F CB -0.603 37.960 39.000 -0.729 0.000 0.997 14 F HN 0.063 nan 8.300 nan 0.000 0.479 15 K N -0.281 120.203 120.400 0.140 0.000 2.148 15 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 15 K C 2.024 178.693 176.600 0.116 0.000 1.050 15 K CA 1.297 57.676 56.287 0.153 0.000 0.942 15 K CB -0.318 32.284 32.500 0.170 0.000 0.724 15 K HN 0.404 nan 8.250 nan 0.000 0.446 16 Q N 0.568 120.404 119.800 0.060 0.000 2.079 16 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 16 Q C 2.203 178.232 176.000 0.048 0.000 0.974 16 Q CA 1.313 57.138 55.803 0.036 0.000 0.840 16 Q CB -0.039 28.697 28.738 -0.004 0.000 0.898 16 Q HN 0.202 nan 8.270 nan 0.000 0.430 17 Q N 1.335 121.173 119.800 0.063 0.000 2.112 17 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 17 Q C 1.570 177.642 176.000 0.121 0.000 0.987 17 Q CA 1.743 57.611 55.803 0.109 0.000 0.858 17 Q CB -0.155 28.703 28.738 0.199 0.000 0.905 17 Q HN 0.627 nan 8.270 nan 0.000 0.420 18 I N -3.501 117.138 120.570 0.116 0.000 3.904 18 I HA 0.269 4.439 4.170 -0.000 0.000 0.333 18 I C -0.529 175.609 176.117 0.034 0.000 1.361 18 I CA -0.138 61.158 61.300 -0.007 0.000 1.116 18 I CB 0.131 37.914 38.000 -0.361 0.000 1.028 18 I HN -0.111 nan 8.210 nan 0.000 0.398 19 E N 1.460 121.703 120.200 0.070 0.000 2.252 19 E HA -0.267 4.083 4.350 -0.000 0.000 0.218 19 E C -0.851 175.817 176.600 0.113 0.000 1.253 19 E CA 0.796 57.241 56.400 0.075 0.000 0.705 19 E CB -1.730 28.007 29.700 0.062 0.000 1.172 19 E HN 0.665 nan 8.360 nan 0.000 0.369 20 F N 0.390 120.311 119.950 -0.048 0.000 2.445 20 F HA 0.262 4.789 4.527 -0.000 0.000 0.348 20 F C 1.095 176.890 175.800 -0.008 0.000 1.125 20 F CA -0.675 57.301 58.000 -0.039 0.000 0.983 20 F CB 0.972 39.883 39.000 -0.147 0.000 1.198 20 F HN -0.250 nan 8.300 nan 0.000 0.436 21 E N 3.022 123.057 120.200 -0.276 0.000 2.415 21 E HA 0.032 4.382 4.350 -0.000 0.000 0.197 21 E C 0.164 176.670 176.600 -0.157 0.000 1.007 21 E CA 0.346 56.658 56.400 -0.145 0.000 0.890 21 E CB 0.192 29.813 29.700 -0.132 0.000 0.891 21 E HN 0.626 nan 8.360 nan 0.000 0.496 22 E N 1.073 121.051 120.200 -0.371 0.000 2.345 22 E HA 0.107 4.457 4.350 -0.000 0.000 0.259 22 E C -0.050 176.609 176.600 0.098 0.000 1.117 22 E CA -0.099 56.192 56.400 -0.182 0.000 0.913 22 E CB 0.716 30.240 29.700 -0.293 0.000 1.057 22 E HN -0.081 nan 8.360 nan 0.000 0.432 23 D N 0.389 120.853 120.400 0.105 0.000 2.395 23 D HA -0.037 4.603 4.640 -0.000 0.000 0.213 23 D C 0.529 176.919 176.300 0.151 0.000 1.110 23 D CA 0.171 54.254 54.000 0.137 0.000 0.835 23 D CB 0.148 40.991 40.800 0.073 0.000 0.965 23 D HN 0.404 nan 8.370 nan 0.000 0.505 24 D N -0.181 120.330 120.400 0.185 0.000 2.340 24 D HA -0.052 4.588 4.640 -0.000 0.000 0.220 24 D C 0.959 177.365 176.300 0.176 0.000 1.039 24 D CA 0.061 54.154 54.000 0.154 0.000 0.866 24 D CB 0.227 41.099 40.800 0.120 0.000 0.913 24 D HN -0.092 nan 8.370 nan 0.000 0.523 25 R N 0.495 121.136 120.500 0.235 0.000 2.662 25 R HA 0.148 4.488 4.340 -0.000 0.000 0.396 25 R C 0.140 176.454 176.300 0.023 0.000 1.096 25 R CA -0.271 55.887 56.100 0.097 0.000 1.081 25 R CB 0.347 30.658 30.300 0.018 0.000 1.382 25 R HN 0.036 nan 8.270 nan 0.000 0.580 26 D N 1.257 121.688 120.400 0.053 0.000 2.149 26 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 26 D C 1.601 177.882 176.300 -0.031 0.000 0.990 26 D CA 1.318 55.330 54.000 0.020 0.000 0.839 26 D CB 0.379 41.198 40.800 0.032 0.000 0.948 26 D HN 0.407 nan 8.370 nan 0.000 0.460 27 E N -0.226 119.950 120.200 -0.039 0.000 2.072 27 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 27 E C 2.115 178.636 176.600 -0.132 0.000 0.982 27 E CA 0.277 56.636 56.400 -0.069 0.000 0.803 27 E CB -0.045 29.624 29.700 -0.051 0.000 0.755 27 E HN 0.082 nan 8.360 nan 0.000 0.453 28 L N 1.081 122.203 121.223 -0.168 0.000 2.017 28 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 28 L C 2.153 178.743 176.870 -0.466 0.000 1.073 28 L CA 1.523 56.157 54.840 -0.344 0.000 0.745 28 L CB -0.332 41.540 42.059 -0.312 0.000 0.894 28 L HN 0.231 nan 8.230 nan 0.000 0.432 29 I N -0.980 119.469 120.570 -0.201 0.000 2.208 29 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 29 I C 2.197 178.299 176.117 -0.025 0.000 1.097 29 I CA 1.826 63.132 61.300 0.010 0.000 1.363 29 I CB -0.551 37.473 38.000 0.040 0.000 1.051 29 I HN 0.302 nan 8.210 nan 0.000 0.413 30 T N 1.054 115.537 114.554 -0.118 0.000 2.788 30 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 30 T C 1.937 176.562 174.700 -0.126 0.000 1.044 30 T CA 1.179 63.188 62.100 -0.151 0.000 1.139 30 T CB -0.313 68.491 68.868 -0.107 0.000 0.867 30 T HN 0.318 nan 8.240 nan 0.000 0.454 31 L N -0.249 120.888 121.223 -0.142 0.000 2.046 31 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 31 L C 2.293 179.170 176.870 0.011 0.000 1.077 31 L CA 1.596 56.374 54.840 -0.105 0.000 0.747 31 L CB -0.342 41.609 42.059 -0.181 0.000 0.896 31 L HN 0.226 nan 8.230 nan 0.000 0.432 32 Y N 0.006 120.330 120.300 0.040 0.000 2.181 32 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 32 Y C 2.670 178.674 175.900 0.172 0.000 1.146 32 Y CA 0.749 58.907 58.100 0.096 0.000 1.164 32 Y CB -1.372 37.127 38.460 0.064 0.000 0.982 32 Y HN 0.285 nan 8.280 nan 0.000 0.515 33 A N -0.020 122.890 122.820 0.151 0.000 1.902 33 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 33 A C 2.169 179.725 177.584 -0.047 0.000 1.181 33 A CA 1.867 53.689 52.037 -0.359 0.000 0.623 33 A CB -0.748 17.445 19.000 -1.344 0.000 0.818 33 A HN 0.550 nan 8.150 nan 0.000 0.443 34 Q N -0.674 119.130 119.800 0.007 0.000 2.079 34 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 34 Q C 2.453 178.578 176.000 0.208 0.000 0.974 34 Q CA 1.307 57.181 55.803 0.118 0.000 0.840 34 Q CB -0.400 28.378 28.738 0.066 0.000 0.898 34 Q HN 0.680 nan 8.270 nan 0.000 0.430 35 A N 1.291 124.223 122.820 0.185 0.000 1.877 35 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 35 A C 2.321 180.055 177.584 0.251 0.000 1.186 35 A CA 1.726 53.883 52.037 0.200 0.000 0.620 35 A CB -0.895 18.216 19.000 0.184 0.000 0.822 35 A HN 0.404 nan 8.150 nan 0.000 0.443 36 A N -1.254 121.733 122.820 0.279 0.000 1.877 36 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 36 A C 2.074 179.885 177.584 0.378 0.000 1.186 36 A CA 1.689 53.921 52.037 0.325 0.000 0.620 36 A CB -0.764 18.461 19.000 0.376 0.000 0.822 36 A HN 0.658 nan 8.150 nan 0.000 0.443 37 F N 1.179 121.256 119.950 0.212 0.000 2.102 37 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 37 F C 1.922 177.833 175.800 0.185 0.000 1.105 37 F CA 2.125 60.239 58.000 0.190 0.000 1.239 37 F CB -0.446 38.646 39.000 0.152 0.000 0.991 37 F HN 0.370 nan 8.300 nan 0.000 0.474 38 D N -1.051 119.461 120.400 0.187 0.000 2.104 38 D HA -0.299 4.341 4.640 -0.000 0.000 0.194 38 D C 2.210 178.556 176.300 0.077 0.000 0.994 38 D CA 1.699 55.745 54.000 0.076 0.000 0.830 38 D CB -0.671 40.220 40.800 0.152 0.000 0.959 38 D HN 0.439 nan 8.370 nan 0.000 0.452 39 Y N 0.864 121.207 120.300 0.072 0.000 2.097 39 Y HA -0.126 4.424 4.550 -0.000 0.000 0.282 39 Y C 1.317 177.284 175.900 0.112 0.000 1.152 39 Y CA 0.923 59.078 58.100 0.092 0.000 1.136 39 Y CB -0.599 37.917 38.460 0.092 0.000 0.975 39 Y HN 0.060 nan 8.280 nan 0.000 0.498 43 W N 2.313 123.427 121.300 -0.310 0.000 2.355 43 W HA -0.157 4.503 4.660 -0.000 0.000 0.309 43 W C 1.956 178.380 176.519 -0.159 0.000 1.206 43 W CA 2.131 59.308 57.345 -0.281 0.000 1.284 43 W CB -0.169 29.033 29.460 -0.429 0.000 1.145 43 W HN 0.160 nan 8.180 nan 0.000 0.502 44 C N -0.401 118.987 119.300 0.145 0.000 2.435 44 C HA -0.135 4.325 4.460 -0.000 0.000 0.279 44 C C 0.740 175.588 174.990 -0.236 0.000 1.321 44 C CA 1.053 60.085 59.018 0.023 0.000 1.752 44 C CB -1.439 26.436 27.740 0.225 0.000 1.959 44 C HN 0.523 nan 8.230 nan 0.000 0.500 45 D N 0.786 121.049 120.400 -0.229 0.000 2.735 45 D HA -0.194 4.446 4.640 -0.000 0.000 0.235 45 D C -0.368 175.713 176.300 -0.365 0.000 1.175 45 D CA 0.692 54.532 54.000 -0.266 0.000 0.683 45 D CB -0.749 39.895 40.800 -0.259 0.000 1.008 45 D HN 0.592 nan 8.370 nan 0.000 0.416 46 E N 0.763 120.642 120.200 -0.535 0.000 2.173 46 E HA 0.397 4.747 4.350 -0.000 0.000 0.249 46 E C -1.900 174.351 176.600 -0.581 0.000 0.923 46 E CA -2.066 53.859 56.400 -0.792 0.000 0.754 46 E CB 1.097 29.738 29.700 -1.764 0.000 1.177 46 E HN 0.097 nan 8.360 nan 0.000 0.430 47 P HA -0.083 nan 4.420 nan 0.000 0.222 47 P C 0.767 177.985 177.300 -0.137 0.000 1.147 47 P CA 0.954 63.943 63.100 -0.186 0.000 0.790 47 P CB 0.314 31.931 31.700 -0.139 0.000 0.780 48 A N -1.374 121.323 122.820 -0.204 0.000 2.015 48 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 48 A C 0.615 178.253 177.584 0.089 0.000 1.163 48 A CA 0.477 52.467 52.037 -0.078 0.000 0.646 48 A CB -1.122 17.825 19.000 -0.089 0.000 0.806 48 A HN 0.155 nan 8.150 nan 0.000 0.448 49 W N 1.246 122.549 121.300 0.005 0.000 2.659 49 W HA 0.360 5.020 4.660 -0.000 0.000 0.342 49 W C 0.760 177.296 176.519 0.029 0.000 1.287 49 W CA -0.694 56.661 57.345 0.018 0.000 1.460 49 W CB 0.002 29.473 29.460 0.019 0.000 1.503 49 W HN 0.301 nan 8.180 nan 0.000 0.483 50 K N 1.750 122.287 120.400 0.228 0.000 2.308 50 K HA 0.084 4.404 4.320 -0.000 0.000 0.197 50 K C 0.632 177.311 176.600 0.131 0.000 1.049 50 K CA 0.560 56.934 56.287 0.145 0.000 0.991 50 K CB 0.659 33.217 32.500 0.096 0.000 0.836 50 K HN 0.245 nan 8.250 nan 0.000 0.500 51 V N -4.097 115.891 119.914 0.124 0.000 3.102 51 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 51 V C 0.921 177.054 176.094 0.066 0.000 1.135 51 V CA -0.714 61.636 62.300 0.083 0.000 1.022 51 V CB 1.500 33.352 31.823 0.049 0.000 1.056 51 V HN -0.000 nan 8.190 nan 0.000 0.436 52 A N 1.568 124.408 122.820 0.033 0.000 1.927 52 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 52 A C 2.174 179.730 177.584 -0.047 0.000 1.185 52 A CA 2.982 55.014 52.037 -0.010 0.000 0.639 52 A CB -1.101 17.871 19.000 -0.047 0.000 0.820 52 A HN 1.960 nan 8.150 nan 0.000 0.451 53 A N -0.810 121.985 122.820 -0.041 0.000 2.172 53 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 53 A C 1.493 179.023 177.584 -0.091 0.000 1.154 53 A CA 1.514 53.514 52.037 -0.062 0.000 0.701 53 A CB -0.407 18.571 19.000 -0.037 0.000 0.789 53 A HN 0.465 nan 8.150 nan 0.000 0.465 54 D N -0.010 120.338 120.400 -0.086 0.000 2.317 54 D HA 0.009 4.649 4.640 -0.000 0.000 0.211 54 D C 0.472 176.470 176.300 -0.504 0.000 0.966 54 D CA 0.373 54.279 54.000 -0.156 0.000 0.876 54 D CB -0.052 40.760 40.800 0.020 0.000 0.927 54 D HN 0.277 nan 8.370 nan 0.000 0.519 55 I N 3.085 123.378 120.570 -0.461 0.000 2.452 55 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 55 I C -2.011 173.752 176.117 -0.589 0.000 1.079 55 I CA -2.166 58.709 61.300 -0.708 0.000 1.387 55 I CB -0.175 37.645 38.000 -0.299 0.000 1.404 55 I HN -0.279 nan 8.210 nan 0.000 0.522 56 P HA 0.140 nan 4.420 nan 0.000 0.272 56 P C 0.631 177.737 177.300 -0.322 0.000 1.223 56 P CA -0.250 62.539 63.100 -0.519 0.000 0.784 56 P CB 0.804 31.986 31.700 -0.863 0.000 0.923 57 A N 2.579 125.295 122.820 -0.174 0.000 1.940 57 A HA -0.162 4.157 4.320 -0.000 0.000 0.219 57 A C 2.113 179.666 177.584 -0.051 0.000 1.176 57 A CA 2.151 54.131 52.037 -0.095 0.000 0.631 57 A CB -1.615 17.356 19.000 -0.048 0.000 0.814 57 A HN 0.568 nan 8.150 nan 0.000 0.446 58 A N -0.611 122.208 122.820 -0.002 0.000 1.930 58 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 58 A C 2.182 179.806 177.584 0.067 0.000 1.175 58 A CA 1.687 53.777 52.037 0.089 0.000 0.627 58 A CB -0.789 18.366 19.000 0.259 0.000 0.815 58 A HN 0.402 nan 8.150 nan 0.000 0.443 59 V N 0.060 119.960 119.914 -0.023 0.000 2.427 59 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 59 V C 2.381 178.494 176.094 0.031 0.000 1.051 59 V CA 2.269 64.574 62.300 0.009 0.000 1.048 59 V CB -0.692 31.064 31.823 -0.111 0.000 0.666 59 V HN 0.537 nan 8.190 nan 0.000 0.456 60 K N 0.488 120.874 120.400 -0.024 0.000 2.063 60 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 60 K C 2.282 178.886 176.600 0.007 0.000 1.048 60 K CA 1.524 57.804 56.287 -0.011 0.000 0.928 60 K CB -0.695 31.759 32.500 -0.078 0.000 0.713 60 K HN 0.551 nan 8.250 nan 0.000 0.442 61 G N 1.033 109.840 108.800 0.011 0.000 2.418 61 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 61 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 61 G C 1.609 176.551 174.900 0.069 0.000 1.158 61 G CA 0.984 46.101 45.100 0.030 0.000 0.771 61 G HN 0.366 nan 8.290 nan 0.000 0.545 62 A N 0.079 122.951 122.820 0.087 0.000 1.933 62 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 62 A C 2.600 180.277 177.584 0.155 0.000 1.175 62 A CA 1.738 53.838 52.037 0.105 0.000 0.628 62 A CB -0.571 18.489 19.000 0.100 0.000 0.814 62 A HN 0.254 nan 8.150 nan 0.000 0.444 63 V N 0.167 120.192 119.914 0.184 0.000 2.343 63 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 63 V C 2.554 178.841 176.094 0.322 0.000 1.051 63 V CA 1.987 64.455 62.300 0.279 0.000 1.036 63 V CB -0.750 31.273 31.823 0.334 0.000 0.654 63 V HN 0.581 nan 8.190 nan 0.000 0.451 64 L N -0.898 120.455 121.223 0.217 0.000 2.083 64 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 64 L C 2.380 179.432 176.870 0.304 0.000 1.083 64 L CA 1.422 56.413 54.840 0.251 0.000 0.752 64 L CB -0.463 41.640 42.059 0.073 0.000 0.899 64 L HN 0.320 nan 8.230 nan 0.000 0.433 65 L N -1.234 120.104 121.223 0.192 0.000 2.056 65 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 65 L C 2.490 179.440 176.870 0.132 0.000 1.078 65 L CA 0.809 55.733 54.840 0.140 0.000 0.749 65 L CB -0.488 41.626 42.059 0.092 0.000 0.901 65 L HN 0.040 nan 8.230 nan 0.000 0.433 66 V N -0.308 119.700 119.914 0.157 0.000 2.358 66 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 66 V C 2.234 178.400 176.094 0.119 0.000 1.047 66 V CA 1.914 64.276 62.300 0.104 0.000 1.035 66 V CB -0.627 31.276 31.823 0.133 0.000 0.658 66 V HN 0.397 nan 8.190 nan 0.000 0.452 67 F N 1.908 121.919 119.950 0.102 0.000 2.102 67 F HA -0.153 4.374 4.527 0.000 0.000 0.298 67 F C 2.271 178.085 175.800 0.023 0.000 1.105 67 F CA 1.706 59.761 58.000 0.093 0.000 1.239 67 F CB -0.621 38.520 39.000 0.236 0.000 0.991 67 F HN 0.057 nan 8.300 nan 0.000 0.474 68 A N -0.248 122.501 122.820 -0.120 0.000 1.933 68 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 68 A C 1.188 178.613 177.584 -0.265 0.000 1.175 68 A CA 1.238 53.123 52.037 -0.254 0.000 0.628 68 A CB -1.220 17.802 19.000 0.038 0.000 0.814 68 A HN 0.554 nan 8.150 nan 0.000 0.444 72 E N 0.204 120.121 120.200 -0.472 0.000 2.190 72 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 72 E C -0.291 175.949 176.600 -0.600 0.000 0.978 72 E CA 0.912 56.979 56.400 -0.555 0.000 0.839 72 E CB -0.194 29.101 29.700 -0.675 0.000 0.787 72 E HN 0.549 nan 8.360 nan 0.000 0.473 73 H N 0.222 119.157 119.070 -0.224 0.000 2.725 73 H HA 0.354 4.910 4.556 0.000 0.000 0.283 73 H C 0.837 176.044 175.328 -0.201 0.000 1.110 73 H CA -0.416 55.524 56.048 -0.180 0.000 1.289 73 H CB 1.028 30.704 29.762 -0.143 0.000 1.400 73 H HN -0.169 nan 8.280 nan 0.000 0.493 74 R N 1.165 121.614 120.500 -0.085 0.000 2.290 74 R HA 0.059 4.399 4.340 -0.000 0.000 0.197 74 R C 0.213 176.480 176.300 -0.055 0.000 0.913 74 R CA 0.273 56.309 56.100 -0.107 0.000 1.040 74 R CB 0.493 30.721 30.300 -0.118 0.000 0.992 74 R HN 0.549 nan 8.270 nan 0.000 0.500 75 T N -3.387 111.143 114.554 -0.041 0.000 2.885 75 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 75 T C 1.014 175.690 174.700 -0.041 0.000 1.019 75 T CA -0.454 61.625 62.100 -0.036 0.000 1.010 75 T CB 2.408 71.256 68.868 -0.034 0.000 1.022 75 T HN -0.027 nan 8.240 nan 0.000 0.466 76 A N 1.623 124.421 122.820 -0.036 0.000 2.019 76 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 76 A C 0.988 178.543 177.584 -0.048 0.000 1.164 76 A CA 0.881 52.894 52.037 -0.039 0.000 0.644 76 A CB -0.431 18.552 19.000 -0.028 0.000 0.805 76 A HN 0.851 nan 8.150 nan 0.000 0.449 77 Q N -0.455 119.316 119.800 -0.047 0.000 2.375 77 Q HA 0.542 4.882 4.340 -0.000 0.000 0.271 77 Q C -0.867 175.097 176.000 -0.060 0.000 1.074 77 Q CA -0.452 55.318 55.803 -0.055 0.000 0.808 77 Q CB 2.189 30.901 28.738 -0.044 0.000 1.327 77 Q HN 0.405 nan 8.270 nan 0.000 0.441 78 S N -0.293 115.362 115.700 -0.076 0.000 2.599 78 S HA 0.285 4.755 4.470 -0.000 0.000 0.294 78 S C 0.572 175.130 174.600 -0.071 0.000 1.094 78 S CA -0.791 57.364 58.200 -0.076 0.000 0.931 78 S CB 1.456 64.595 63.200 -0.103 0.000 1.093 78 S HN 0.698 nan 8.310 nan 0.000 0.488 79 E N 0.779 120.945 120.200 -0.056 0.000 2.216 79 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 79 E C 1.046 177.614 176.600 -0.054 0.000 0.988 79 E CA 0.755 57.127 56.400 -0.046 0.000 0.834 79 E CB -0.696 28.986 29.700 -0.030 0.000 0.772 79 E HN 0.648 nan 8.360 nan 0.000 0.479 80 V N -0.411 119.463 119.914 -0.067 0.000 2.483 80 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 80 V C -0.028 175.979 176.094 -0.145 0.000 1.035 80 V CA -1.133 61.121 62.300 -0.075 0.000 0.896 80 V CB 1.625 33.422 31.823 -0.044 0.000 0.986 80 V HN 0.024 nan 8.190 nan 0.000 0.447 81 Q N 2.950 122.644 119.800 -0.178 0.000 2.337 81 Q HA 0.417 4.757 4.340 -0.000 0.000 0.270 81 Q C -1.061 174.637 176.000 -0.504 0.000 1.002 81 Q CA -0.116 55.482 55.803 -0.341 0.000 0.888 81 Q CB 0.860 29.365 28.738 -0.387 0.000 1.222 81 Q HN 0.835 nan 8.270 nan 0.000 0.400 82 L N 4.043 124.949 121.223 -0.529 0.000 2.325 82 L HA 0.425 4.765 4.340 -0.000 0.000 0.278 82 L C -1.176 175.336 176.870 -0.597 0.000 1.023 82 L CA -0.886 53.659 54.840 -0.491 0.000 0.811 82 L CB 0.958 42.790 42.059 -0.378 0.000 1.249 82 L HN 0.647 nan 8.230 nan 0.000 0.431 83 Y N 0.341 120.587 120.300 -0.090 0.000 2.341 83 Y HA 0.247 4.797 4.550 -0.000 0.000 0.338 83 Y C 0.215 176.084 175.900 -0.051 0.000 0.965 83 Y CA -0.905 57.161 58.100 -0.057 0.000 1.108 83 Y CB 1.477 39.912 38.460 -0.040 0.000 1.180 83 Y HN 0.505 nan 8.280 nan 0.000 0.458 84 E N 2.827 123.080 120.200 0.090 0.000 2.480 84 E HA -0.111 4.239 4.350 -0.000 0.000 0.258 84 E C -0.291 176.342 176.600 0.056 0.000 0.984 84 E CA -0.109 56.317 56.400 0.044 0.000 0.930 84 E CB 0.394 30.110 29.700 0.026 0.000 0.936 84 E HN 0.550 nan 8.360 nan 0.000 0.466 85 N N 3.960 122.684 118.700 0.039 0.000 2.415 85 N HA 0.073 4.813 4.740 -0.000 0.000 0.246 85 N C 0.318 175.838 175.510 0.015 0.000 1.078 85 N CA 0.372 53.442 53.050 0.033 0.000 0.942 85 N CB 1.160 39.670 38.487 0.038 0.000 1.140 85 N HN 0.553 nan 8.380 nan 0.000 0.501 86 A N 4.120 126.946 122.820 0.010 0.000 2.024 86 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 86 A C 2.085 179.667 177.584 -0.002 0.000 1.164 86 A CA 1.788 53.824 52.037 -0.002 0.000 0.643 86 A CB -0.771 18.224 19.000 -0.008 0.000 0.806 86 A HN 0.778 nan 8.150 nan 0.000 0.451 87 A N -0.152 122.674 122.820 0.009 0.000 1.978 87 A HA 0.092 4.412 4.320 -0.000 0.000 0.220 87 A C 2.449 180.045 177.584 0.022 0.000 1.170 87 A CA 2.117 54.166 52.037 0.019 0.000 0.636 87 A CB -0.871 18.145 19.000 0.027 0.000 0.810 87 A HN 1.039 nan 8.150 nan 0.000 0.448 88 A N 0.594 123.418 122.820 0.007 0.000 1.855 88 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 88 A C 1.970 179.518 177.584 -0.060 0.000 1.191 88 A CA 2.019 54.052 52.037 -0.007 0.000 0.613 88 A CB -0.638 18.354 19.000 -0.013 0.000 0.829 88 A HN 0.715 nan 8.150 nan 0.000 0.442 89 E N 0.713 120.851 120.200 -0.103 0.000 2.058 89 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 89 E C 1.282 177.894 176.600 0.019 0.000 0.997 89 E CA 0.816 57.114 56.400 -0.170 0.000 0.801 89 E CB -0.365 29.274 29.700 -0.100 0.000 0.746 89 E HN 0.547 nan 8.360 nan 0.000 0.450 94 I N 0.872 121.643 120.570 0.335 0.000 3.083 94 I HA -0.105 4.065 4.170 -0.000 0.000 0.273 94 I C 0.632 176.613 176.117 -0.228 0.000 1.297 94 I CA 1.845 63.184 61.300 0.066 0.000 1.452 94 I CB -0.410 37.623 38.000 0.055 0.000 1.078 94 I HN 0.301 nan 8.210 nan 0.000 0.484 95 H N -1.917 117.253 119.070 0.167 0.000 3.007 95 H HA 0.326 4.882 4.556 -0.000 0.000 0.251 95 H C 0.576 175.976 175.328 0.120 0.000 1.188 95 H CA -0.381 55.788 56.048 0.202 0.000 1.017 95 H CB 0.333 30.313 29.762 0.364 0.000 1.805 95 H HN 0.000 nan 8.280 nan 0.000 0.659 96 R N 1.134 121.663 120.500 0.049 0.000 2.615 96 R HA 0.123 4.463 4.340 -0.000 0.000 0.270 96 R C 0.325 176.493 176.300 -0.221 0.000 1.081 96 R CA -0.241 55.771 56.100 -0.146 0.000 1.154 96 R CB 0.651 30.720 30.300 -0.385 0.000 1.063 96 R HN 0.377 nan 8.270 nan 0.000 0.519 97 N N 0.000 118.532 118.700 -0.280 0.000 1.763 97 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 97 N CA 0.000 52.896 53.050 -0.256 0.000 0.885 97 N CB 0.000 38.323 38.487 -0.273 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667