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 1bgy_1_V DATA FIRST_RESID 1 DATA SEQUENCE VAPTLTARLY SLLFRRTSTF ALTIVVGALF FERAFDQGAD AIYEHINEGK DATA SEQUENCE LWKHIKHKYE NK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.091 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 A N 2.857 125.674 122.820 -0.005 0.000 2.479 2 A HA 1.087 5.407 4.320 0.000 0.000 0.296 2 A C -3.031 174.549 177.584 -0.008 0.000 1.121 2 A CA -1.572 50.462 52.037 -0.006 0.000 0.743 2 A CB 1.620 20.617 19.000 -0.004 0.000 1.323 2 A HN 0.681 nan 8.150 nan 0.000 0.415 3 P HA 0.287 nan 4.420 nan 0.000 0.271 3 P C 0.186 177.480 177.300 -0.010 0.000 1.220 3 P CA 0.179 63.272 63.100 -0.012 0.000 0.768 3 P CB 0.136 31.829 31.700 -0.010 0.000 0.848 4 T N 2.449 116.996 114.554 -0.011 0.000 2.848 4 T HA -0.060 4.290 4.350 0.000 0.000 0.340 4 T C 1.810 176.508 174.700 -0.003 0.000 1.091 4 T CA 0.110 62.207 62.100 -0.006 0.000 1.123 4 T CB 0.089 68.954 68.868 -0.006 0.000 1.042 4 T HN 0.279 nan 8.240 nan 0.000 0.544 5 L N 1.864 123.088 121.223 0.002 0.000 1.997 5 L HA -0.225 4.115 4.340 0.000 0.000 0.216 5 L C 3.076 179.946 176.870 -0.001 0.000 1.074 5 L CA 2.163 57.004 54.840 0.001 0.000 0.763 5 L CB -1.323 40.743 42.059 0.010 0.000 0.890 5 L HN 0.924 nan 8.230 nan 0.000 0.434 6 T N -2.196 112.369 114.554 0.019 0.000 2.684 6 T HA -0.228 4.122 4.350 0.000 0.000 0.267 6 T C 1.939 176.659 174.700 0.033 0.000 1.036 6 T CA 1.130 63.257 62.100 0.044 0.000 1.148 6 T CB -0.674 68.240 68.868 0.076 0.000 0.863 6 T HN 0.370 nan 8.240 nan 0.000 0.436 7 A N 1.975 124.799 122.820 0.007 0.000 1.940 7 A HA -0.088 4.232 4.320 0.000 0.000 0.219 7 A C 2.609 180.210 177.584 0.029 0.000 1.176 7 A CA 1.333 53.368 52.037 -0.004 0.000 0.631 7 A CB -0.626 18.345 19.000 -0.047 0.000 0.814 7 A HN 0.462 nan 8.150 nan 0.000 0.446 8 R N -1.255 119.241 120.500 -0.007 0.000 2.070 8 R HA -0.121 4.219 4.340 0.000 0.000 0.233 8 R C 2.057 178.309 176.300 -0.080 0.000 1.137 8 R CA 1.420 57.504 56.100 -0.027 0.000 0.945 8 R CB -0.832 29.449 30.300 -0.031 0.000 0.845 8 R HN 0.446 nan 8.270 nan 0.000 0.430 9 L N 0.444 121.583 121.223 -0.139 0.000 2.021 9 L HA -0.253 4.087 4.340 0.000 0.000 0.215 9 L C 2.160 178.661 176.870 -0.615 0.000 1.074 9 L CA 1.719 56.358 54.840 -0.336 0.000 0.760 9 L CB -1.181 40.689 42.059 -0.314 0.000 0.889 9 L HN 0.164 nan 8.230 nan 0.000 0.433 10 Y N 0.530 120.497 120.300 -0.555 0.000 2.006 10 Y HA -0.367 4.183 4.550 0.000 0.000 0.266 10 Y C 2.843 178.614 175.900 -0.216 0.000 1.133 10 Y CA 2.738 60.597 58.100 -0.403 0.000 1.098 10 Y CB -0.596 37.815 38.460 -0.082 0.000 0.969 10 Y HN 0.375 nan 8.280 nan 0.000 0.482 11 S N -0.293 115.495 115.700 0.147 0.000 2.440 11 S HA -0.209 4.262 4.470 0.000 0.000 0.238 11 S C 1.843 176.413 174.600 -0.050 0.000 1.010 11 S CA 1.459 59.708 58.200 0.081 0.000 0.972 11 S CB -0.741 62.535 63.200 0.126 0.000 0.774 11 S HN 0.501 nan 8.310 nan 0.000 0.501 12 L N -0.133 121.022 121.223 -0.113 0.000 2.168 12 L HA 0.352 4.692 4.340 0.000 0.000 0.203 12 L C 1.811 178.611 176.870 -0.116 0.000 1.078 12 L CA 1.119 55.898 54.840 -0.102 0.000 0.780 12 L CB 0.020 42.016 42.059 -0.106 0.000 0.939 12 L HN 0.285 nan 8.230 nan 0.000 0.451 13 L N -3.282 117.814 121.223 -0.211 0.000 2.685 13 L HA 0.195 4.535 4.340 0.000 0.000 0.235 13 L C 1.020 177.958 176.870 0.113 0.000 1.070 13 L CA -0.118 54.663 54.840 -0.098 0.000 0.888 13 L CB -0.061 41.924 42.059 -0.122 0.000 1.203 13 L HN -0.016 nan 8.230 nan 0.000 0.499 14 F N -0.350 119.528 119.950 -0.119 0.000 2.678 14 F HA 0.310 4.837 4.527 0.000 0.000 0.305 14 F C 2.280 177.907 175.800 -0.288 0.000 1.090 14 F CA -0.616 57.340 58.000 -0.074 0.000 1.272 14 F CB -0.640 38.326 39.000 -0.056 0.000 1.060 14 F HN -0.114 nan 8.300 nan 0.000 0.576 15 R N 0.922 121.284 120.500 -0.230 0.000 2.082 15 R HA -0.037 4.303 4.340 0.000 0.000 0.228 15 R C 0.798 177.058 176.300 -0.067 0.000 1.140 15 R CA 0.996 56.985 56.100 -0.185 0.000 0.920 15 R CB -0.127 30.108 30.300 -0.108 0.000 0.828 15 R HN 0.053 nan 8.270 nan 0.000 0.430 16 R N 0.644 121.131 120.500 -0.023 0.000 2.370 16 R HA -0.044 4.296 4.340 0.000 0.000 0.309 16 R C 1.459 177.773 176.300 0.024 0.000 1.059 16 R CA 0.337 56.434 56.100 -0.005 0.000 0.981 16 R CB 0.925 31.228 30.300 0.007 0.000 0.972 16 R HN 0.428 nan 8.270 nan 0.000 0.437 17 T N -0.689 113.843 114.554 -0.036 0.000 2.803 17 T HA -0.159 4.192 4.350 0.000 0.000 0.269 17 T C 1.925 176.661 174.700 0.061 0.000 1.052 17 T CA 1.689 63.758 62.100 -0.051 0.000 1.136 17 T CB -0.008 68.764 68.868 -0.159 0.000 0.864 17 T HN 0.407 nan 8.240 nan 0.000 0.467 18 S N 1.483 117.205 115.700 0.037 0.000 2.359 18 S HA -0.163 4.307 4.470 0.000 0.000 0.223 18 S C 2.467 177.113 174.600 0.076 0.000 1.039 18 S CA 2.292 60.520 58.200 0.046 0.000 1.042 18 S CB -1.007 62.206 63.200 0.023 0.000 0.915 18 S HN 0.961 nan 8.310 nan 0.000 0.439 19 T N -0.539 114.066 114.554 0.085 0.000 2.777 19 T HA -0.091 4.259 4.350 0.000 0.000 0.266 19 T C 1.602 176.395 174.700 0.156 0.000 1.040 19 T CA 1.253 63.407 62.100 0.090 0.000 1.141 19 T CB -0.746 68.160 68.868 0.065 0.000 0.868 19 T HN 0.323 nan 8.240 nan 0.000 0.444 20 F N 2.906 122.876 119.950 0.033 0.000 2.043 20 F HA 0.009 4.536 4.527 0.000 0.000 0.297 20 F C 2.728 178.524 175.800 -0.005 0.000 1.121 20 F CA 1.507 59.531 58.000 0.040 0.000 1.199 20 F CB -0.999 37.990 39.000 -0.019 0.000 0.968 20 F HN 0.283 nan 8.300 nan 0.000 0.478 21 A N 0.152 123.173 122.820 0.336 0.000 1.902 21 A HA -0.173 4.147 4.320 0.000 0.000 0.217 21 A C 2.116 179.729 177.584 0.049 0.000 1.181 21 A CA 1.675 53.815 52.037 0.171 0.000 0.623 21 A CB -1.318 17.772 19.000 0.149 0.000 0.818 21 A HN 0.498 nan 8.150 nan 0.000 0.443 22 L N -0.081 121.171 121.223 0.048 0.000 1.990 22 L HA -0.187 4.153 4.340 0.000 0.000 0.213 22 L C 2.549 179.403 176.870 -0.026 0.000 1.072 22 L CA 2.735 57.581 54.840 0.011 0.000 0.755 22 L CB -1.144 40.923 42.059 0.013 0.000 0.889 22 L HN 0.442 nan 8.230 nan 0.000 0.432 23 T N -0.055 114.477 114.554 -0.036 0.000 2.452 23 T HA -0.300 4.051 4.350 0.000 0.000 0.251 23 T C 1.866 176.500 174.700 -0.110 0.000 1.232 23 T CA 2.305 64.357 62.100 -0.080 0.000 1.226 23 T CB -0.561 68.257 68.868 -0.084 0.000 0.864 23 T HN 0.325 nan 8.240 nan 0.000 0.399 24 I N 0.566 121.033 120.570 -0.171 0.000 2.181 24 I HA -0.326 3.844 4.170 0.000 0.000 0.240 24 I C 2.480 178.555 176.117 -0.070 0.000 1.006 24 I CA 1.646 62.858 61.300 -0.148 0.000 1.284 24 I CB -0.675 37.220 38.000 -0.176 0.000 0.990 24 I HN 0.140 nan 8.210 nan 0.000 0.408 25 V N 0.254 120.144 119.914 -0.039 0.000 2.231 25 V HA -0.320 3.800 4.120 0.000 0.000 0.248 25 V C 2.334 178.427 176.094 -0.003 0.000 1.054 25 V CA 2.233 64.526 62.300 -0.010 0.000 1.015 25 V CB -0.778 31.045 31.823 0.001 0.000 0.638 25 V HN 0.317 nan 8.190 nan 0.000 0.444 26 V N 1.109 121.003 119.914 -0.033 0.000 2.250 26 V HA -0.283 3.837 4.120 0.000 0.000 0.250 26 V C 2.666 178.735 176.094 -0.042 0.000 1.060 26 V CA 2.495 64.754 62.300 -0.068 0.000 1.030 26 V CB -1.778 29.945 31.823 -0.167 0.000 0.643 26 V HN 0.623 nan 8.190 nan 0.000 0.445 27 G N -0.416 108.351 108.800 -0.054 0.000 2.459 27 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 27 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 27 G C 1.800 176.777 174.900 0.128 0.000 1.183 27 G CA 1.351 46.461 45.100 0.016 0.000 0.776 27 G HN 0.678 nan 8.290 nan 0.000 0.552 28 A N 0.230 123.087 122.820 0.060 0.000 1.958 28 A HA -0.066 4.254 4.320 0.000 0.000 0.221 28 A C 2.361 180.053 177.584 0.180 0.000 1.178 28 A CA 1.963 54.052 52.037 0.087 0.000 0.642 28 A CB -0.477 18.536 19.000 0.021 0.000 0.816 28 A HN 0.453 nan 8.150 nan 0.000 0.453 29 L N -1.693 119.639 121.223 0.181 0.000 1.937 29 L HA -0.040 4.300 4.340 0.000 0.000 0.213 29 L C 2.219 179.272 176.870 0.305 0.000 1.077 29 L CA 2.057 57.030 54.840 0.222 0.000 0.758 29 L CB -0.988 41.211 42.059 0.233 0.000 0.888 29 L HN 0.328 nan 8.230 nan 0.000 0.433 30 F N -0.579 119.422 119.950 0.084 0.000 2.063 30 F HA -0.320 4.207 4.527 0.000 0.000 0.298 30 F C 2.454 178.309 175.800 0.091 0.000 1.109 30 F CA 2.055 60.100 58.000 0.074 0.000 1.212 30 F CB -1.252 37.789 39.000 0.069 0.000 0.973 30 F HN 0.198 nan 8.300 nan 0.000 0.480 31 F N 1.350 121.436 119.950 0.227 0.000 2.043 31 F HA -0.321 4.206 4.527 0.000 0.000 0.297 31 F C 2.726 178.606 175.800 0.133 0.000 1.121 31 F CA 2.282 60.368 58.000 0.144 0.000 1.199 31 F CB -0.859 38.189 39.000 0.079 0.000 0.968 31 F HN 0.236 nan 8.300 nan 0.000 0.478 32 E N 0.190 120.582 120.200 0.320 0.000 2.086 32 E HA -0.347 4.003 4.350 0.000 0.000 0.200 32 E C 2.433 179.077 176.600 0.074 0.000 1.012 32 E CA 1.810 58.345 56.400 0.224 0.000 0.812 32 E CB -0.698 29.114 29.700 0.186 0.000 0.743 32 E HN 0.508 nan 8.360 nan 0.000 0.453 33 R N 0.373 120.884 120.500 0.018 0.000 2.062 33 R HA -0.075 4.265 4.340 0.000 0.000 0.231 33 R C 2.579 178.825 176.300 -0.091 0.000 1.136 33 R CA 1.457 57.533 56.100 -0.040 0.000 0.948 33 R CB -0.386 29.865 30.300 -0.082 0.000 0.845 33 R HN 0.334 nan 8.270 nan 0.000 0.430 34 A N 0.574 123.308 122.820 -0.144 0.000 1.877 34 A HA -0.212 4.108 4.320 0.000 0.000 0.216 34 A C 1.942 179.401 177.584 -0.209 0.000 1.186 34 A CA 1.337 53.271 52.037 -0.172 0.000 0.620 34 A CB -0.852 18.050 19.000 -0.163 0.000 0.822 34 A HN 0.433 nan 8.150 nan 0.000 0.443 35 F N 1.571 121.219 119.950 -0.503 0.000 2.008 35 F HA -0.319 4.208 4.527 0.000 0.000 0.297 35 F C 2.025 177.719 175.800 -0.176 0.000 1.156 35 F CA 2.505 60.259 58.000 -0.411 0.000 1.191 35 F CB -0.563 38.144 39.000 -0.489 0.000 0.955 35 F HN 0.321 nan 8.300 nan 0.000 0.497 36 D N 0.083 120.486 120.400 0.006 0.000 2.269 36 D HA -0.339 4.301 4.640 0.000 0.000 0.191 36 D C 2.199 178.411 176.300 -0.147 0.000 1.007 36 D CA 2.068 56.034 54.000 -0.057 0.000 0.855 36 D CB -1.162 39.658 40.800 0.033 0.000 0.979 36 D HN 0.507 nan 8.370 nan 0.000 0.452 37 Q N 0.067 119.801 119.800 -0.110 0.000 2.047 37 Q HA -0.204 4.137 4.340 0.000 0.000 0.211 37 Q C 2.266 178.188 176.000 -0.129 0.000 1.005 37 Q CA 2.399 58.141 55.803 -0.102 0.000 0.866 37 Q CB -0.600 28.083 28.738 -0.092 0.000 0.938 37 Q HN 0.403 nan 8.270 nan 0.000 0.414 38 G N -0.484 108.209 108.800 -0.179 0.000 2.402 38 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 38 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 38 G C 1.405 176.169 174.900 -0.226 0.000 1.162 38 G CA 0.891 45.880 45.100 -0.185 0.000 0.777 38 G HN 0.514 nan 8.290 nan 0.000 0.539 39 A N 0.938 123.519 122.820 -0.399 0.000 1.902 39 A HA -0.039 4.281 4.320 0.000 0.000 0.217 39 A C 2.103 179.582 177.584 -0.176 0.000 1.181 39 A CA 2.063 53.838 52.037 -0.437 0.000 0.623 39 A CB -0.389 18.053 19.000 -0.930 0.000 0.818 39 A HN 0.281 nan 8.150 nan 0.000 0.443 40 D N 0.178 120.496 120.400 -0.135 0.000 2.077 40 D HA -0.077 4.563 4.640 0.000 0.000 0.193 40 D C 2.375 178.714 176.300 0.065 0.000 0.989 40 D CA 1.686 55.678 54.000 -0.013 0.000 0.831 40 D CB -0.708 40.080 40.800 -0.020 0.000 0.979 40 D HN 0.364 nan 8.370 nan 0.000 0.449 41 A N 1.560 124.385 122.820 0.009 0.000 1.884 41 A HA -0.242 4.078 4.320 0.000 0.000 0.219 41 A C 2.452 180.078 177.584 0.070 0.000 1.197 41 A CA 1.564 53.620 52.037 0.031 0.000 0.637 41 A CB -1.057 17.936 19.000 -0.012 0.000 0.827 41 A HN 0.259 nan 8.150 nan 0.000 0.450 42 I N -2.068 118.521 120.570 0.033 0.000 2.143 42 I HA -0.348 3.822 4.170 0.000 0.000 0.245 42 I C 2.532 178.736 176.117 0.145 0.000 1.068 42 I CA 2.537 63.873 61.300 0.060 0.000 1.326 42 I CB -0.587 37.420 38.000 0.012 0.000 1.028 42 I HN 0.632 nan 8.210 nan 0.000 0.412 43 Y N 1.644 121.958 120.300 0.024 0.000 2.200 43 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 43 Y C 2.491 178.436 175.900 0.075 0.000 1.137 43 Y CA 1.656 59.784 58.100 0.047 0.000 1.163 43 Y CB -0.213 38.268 38.460 0.034 0.000 0.988 43 Y HN 0.168 nan 8.280 nan 0.000 0.518 44 E N -1.036 119.264 120.200 0.167 0.000 2.051 44 E HA -0.297 4.053 4.350 0.000 0.000 0.192 44 E C 1.983 178.603 176.600 0.034 0.000 0.991 44 E CA 1.349 57.806 56.400 0.095 0.000 0.799 44 E CB -0.439 29.352 29.700 0.151 0.000 0.748 44 E HN 0.618 nan 8.360 nan 0.000 0.449 45 H N 1.634 120.694 119.070 -0.017 0.000 2.267 45 H HA -0.180 4.376 4.556 0.000 0.000 0.291 45 H C 1.963 177.233 175.328 -0.097 0.000 1.094 45 H CA 2.414 58.429 56.048 -0.055 0.000 1.227 45 H CB -0.287 29.452 29.762 -0.038 0.000 1.351 45 H HN 0.104 nan 8.280 nan 0.000 0.483 46 I N -0.094 120.410 120.570 -0.110 0.000 2.623 46 I HA -0.218 3.953 4.170 0.000 0.000 0.261 46 I C 0.071 176.045 176.117 -0.240 0.000 1.204 46 I CA 1.239 62.435 61.300 -0.172 0.000 1.444 46 I CB -0.651 37.292 38.000 -0.096 0.000 1.094 46 I HN 0.381 nan 8.210 nan 0.000 0.451 47 N N 2.246 120.788 118.700 -0.264 0.000 2.818 47 N HA 0.196 4.936 4.740 0.000 0.000 0.301 47 N C -0.462 174.911 175.510 -0.229 0.000 1.821 47 N CA -0.085 52.841 53.050 -0.207 0.000 0.930 47 N CB 0.695 39.073 38.487 -0.181 0.000 1.263 47 N HN 0.360 nan 8.380 nan 0.000 0.487 48 E N -0.042 119.933 120.200 -0.375 0.000 2.415 48 E HA 0.079 4.429 4.350 0.000 0.000 0.263 48 E C 1.051 177.332 176.600 -0.533 0.000 0.995 48 E CA 0.336 56.376 56.400 -0.600 0.000 0.915 48 E CB 0.711 30.137 29.700 -0.457 0.000 0.951 48 E HN 0.585 nan 8.360 nan 0.000 0.449 49 G N 3.802 112.069 108.800 -0.888 0.000 2.228 49 G HA2 -0.406 3.554 3.960 0.000 0.000 0.270 49 G HA3 -0.406 3.554 3.960 0.000 0.000 0.270 49 G C 0.993 175.907 174.900 0.024 0.000 0.976 49 G CA 1.000 45.953 45.100 -0.245 0.000 0.636 49 G HN 0.545 nan 8.290 nan 0.000 0.542 50 K N -0.630 119.801 120.400 0.053 0.000 2.243 50 K HA 0.291 4.611 4.320 0.000 0.000 0.201 50 K C 1.044 177.782 176.600 0.229 0.000 1.051 50 K CA 0.343 56.696 56.287 0.109 0.000 0.970 50 K CB 0.107 32.637 32.500 0.049 0.000 0.755 50 K HN 0.421 nan 8.250 nan 0.000 0.465 51 L N 0.723 122.172 121.223 0.377 0.000 2.325 51 L HA 0.182 4.522 4.340 0.000 0.000 0.279 51 L C 1.157 178.095 176.870 0.114 0.000 1.054 51 L CA -0.946 54.084 54.840 0.317 0.000 0.804 51 L CB 0.720 42.852 42.059 0.122 0.000 1.200 51 L HN 0.273 nan 8.230 nan 0.000 0.436 52 W N 2.250 123.530 121.300 -0.032 0.000 2.290 52 W HA -0.328 4.332 4.660 0.000 0.000 0.311 52 W C 2.013 178.463 176.519 -0.114 0.000 1.238 52 W CA 1.359 58.675 57.345 -0.048 0.000 1.255 52 W CB -0.363 29.073 29.460 -0.041 0.000 1.145 52 W HN 0.546 nan 8.180 nan 0.000 0.506 53 K N 0.140 119.507 120.400 -1.721 0.000 2.077 53 K HA -0.302 4.018 4.320 0.000 0.000 0.213 53 K C 2.103 178.290 176.600 -0.689 0.000 1.051 53 K CA 2.378 57.873 56.287 -1.319 0.000 0.929 53 K CB -0.577 31.041 32.500 -1.470 0.000 0.715 53 K HN 0.402 nan 8.250 nan 0.000 0.451 54 H N -0.569 118.296 119.070 -0.341 0.000 2.389 54 H HA -0.047 4.509 4.556 0.000 0.000 0.299 54 H C 2.073 177.370 175.328 -0.051 0.000 1.081 54 H CA 1.450 57.415 56.048 -0.139 0.000 1.345 54 H CB -0.076 29.629 29.762 -0.096 0.000 1.393 54 H HN 0.247 nan 8.280 nan 0.000 0.520 55 I N 0.796 121.394 120.570 0.047 0.000 3.578 55 I HA -0.091 4.079 4.170 0.000 0.000 0.295 55 I C 2.387 178.507 176.117 0.006 0.000 1.280 55 I CA 0.160 61.507 61.300 0.078 0.000 1.347 55 I CB 0.053 38.123 38.000 0.117 0.000 1.051 55 I HN 0.077 nan 8.210 nan 0.000 0.460 56 K N 0.720 121.033 120.400 -0.145 0.000 2.160 56 K HA -0.256 4.064 4.320 0.000 0.000 0.206 56 K C 1.902 178.415 176.600 -0.145 0.000 1.047 56 K CA 1.458 57.653 56.287 -0.153 0.000 0.930 56 K CB -0.070 32.294 32.500 -0.226 0.000 0.720 56 K HN 0.388 nan 8.250 nan 0.000 0.450 57 H N 1.719 120.804 119.070 0.025 0.000 2.371 57 H HA -0.263 4.293 4.556 0.000 0.000 0.292 57 H C 2.091 177.432 175.328 0.023 0.000 1.066 57 H CA 2.040 58.096 56.048 0.013 0.000 1.153 57 H CB -0.867 28.898 29.762 0.005 0.000 1.375 57 H HN 0.306 nan 8.280 nan 0.000 0.558 58 K N 0.989 121.492 120.400 0.171 0.000 2.026 58 K HA -0.328 3.992 4.320 0.000 0.000 0.225 58 K C 0.892 177.561 176.600 0.115 0.000 0.925 58 K CA 2.394 58.757 56.287 0.127 0.000 1.000 58 K CB -1.390 31.190 32.500 0.133 0.000 0.806 58 K HN 0.452 nan 8.250 nan 0.000 0.500 59 Y N 3.129 123.456 120.300 0.045 0.000 2.850 59 Y HA 0.227 4.777 4.550 0.000 0.000 0.360 59 Y C -0.702 175.215 175.900 0.028 0.000 1.174 59 Y CA -0.623 57.497 58.100 0.034 0.000 1.373 59 Y CB 0.203 38.680 38.460 0.027 0.000 1.487 59 Y HN 0.363 nan 8.280 nan 0.000 0.553 60 E N 1.343 121.517 120.200 -0.044 0.000 2.283 60 E HA 0.250 4.600 4.350 0.000 0.000 0.258 60 E C -0.687 175.870 176.600 -0.072 0.000 0.893 60 E CA -1.060 55.330 56.400 -0.016 0.000 0.798 60 E CB 0.985 30.692 29.700 0.012 0.000 1.242 60 E HN 0.217 nan 8.360 nan 0.000 0.414 61 N N 4.267 122.923 118.700 -0.074 0.000 2.641 61 N HA -0.212 4.528 4.740 0.000 0.000 0.267 61 N C -1.137 174.300 175.510 -0.122 0.000 1.087 61 N CA 1.294 54.301 53.050 -0.070 0.000 0.731 61 N CB -0.697 37.774 38.487 -0.027 0.000 0.886 61 N HN 0.834 nan 8.380 nan 0.000 0.547 62 K N 0.000 120.268 120.400 -0.221 0.000 0.000 62 K HA 0.000 4.320 4.320 0.000 0.000 0.000 62 K CA 0.000 56.148 56.287 -0.232 0.000 0.000 62 K CB 0.000 32.431 32.500 -0.115 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000