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 1o41_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.488 174.600 -0.186 0.000 1.055 1 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 1 S CB 0.000 63.152 63.200 -0.079 0.000 0.593 2 I N 2.690 123.103 120.570 -0.262 0.000 2.676 2 I HA 0.003 4.180 4.170 0.012 0.000 0.259 2 I C 1.692 177.464 176.117 -0.576 0.000 1.194 2 I CA 0.916 61.940 61.300 -0.461 0.000 1.473 2 I CB -0.150 37.488 38.000 -0.603 0.000 1.096 2 I HN 0.626 nan 8.210 nan 0.000 0.443 3 Q N 1.404 120.975 119.800 -0.381 0.000 2.435 3 Q HA 0.083 4.430 4.340 0.012 0.000 0.207 3 Q C 2.341 178.271 176.000 -0.115 0.000 0.956 3 Q CA 0.985 56.694 55.803 -0.156 0.000 0.917 3 Q CB 0.056 28.774 28.738 -0.033 0.000 0.997 3 Q HN 0.748 nan 8.270 nan 0.000 0.497 4 A N 0.978 123.688 122.820 -0.184 0.000 2.016 4 A HA -0.057 4.270 4.320 0.012 0.000 0.217 4 A C 0.658 178.092 177.584 -0.250 0.000 1.162 4 A CA 0.341 52.278 52.037 -0.166 0.000 0.662 4 A CB 0.136 19.054 19.000 -0.137 0.000 0.812 4 A HN 0.128 nan 8.150 nan 0.000 0.450 5 E N 1.393 121.337 120.200 -0.426 0.000 2.415 5 E HA -0.018 4.340 4.350 0.012 0.000 0.263 5 E C 0.904 177.159 176.600 -0.574 0.000 0.995 5 E CA 0.189 56.146 56.400 -0.739 0.000 0.915 5 E CB 0.428 29.131 29.700 -1.662 0.000 0.951 5 E HN 0.659 nan 8.360 nan 0.000 0.449 6 E N 4.732 124.666 120.200 -0.443 0.000 2.268 6 E HA -0.170 4.187 4.350 0.012 0.000 0.195 6 E C 1.171 177.744 176.600 -0.045 0.000 0.995 6 E CA 0.894 57.168 56.400 -0.210 0.000 0.836 6 E CB -0.210 29.436 29.700 -0.091 0.000 0.763 6 E HN 0.768 nan 8.360 nan 0.000 0.491 7 W N -0.148 121.240 121.300 0.147 0.000 3.256 7 W HA 0.181 4.845 4.660 0.008 0.000 0.269 7 W C -0.056 176.678 176.519 0.358 0.000 1.310 7 W CA -0.918 56.527 57.345 0.166 0.000 1.673 7 W CB -0.853 28.610 29.460 0.005 0.000 1.115 7 W HN -0.173 nan 8.180 nan 0.000 0.686 8 Y N 1.863 122.216 120.300 0.088 0.000 2.504 8 Y HA 0.225 4.784 4.550 0.015 0.000 0.351 8 Y C 0.130 176.199 175.900 0.283 0.000 0.988 8 Y CA -1.399 56.802 58.100 0.169 0.000 1.239 8 Y CB -0.013 38.340 38.460 -0.179 0.000 1.128 8 Y HN -0.208 nan 8.280 nan 0.000 0.525 9 F N 3.505 123.180 119.950 -0.459 0.000 2.765 9 F HA 0.259 4.792 4.527 0.011 0.000 0.302 9 F C 1.696 177.202 175.800 -0.490 0.000 1.111 9 F CA 0.132 57.920 58.000 -0.352 0.000 1.359 9 F CB -0.413 38.487 39.000 -0.167 0.000 1.097 9 F HN 0.809 nan 8.300 nan 0.000 0.577 10 G N 0.672 108.897 108.800 -0.958 0.000 2.611 10 G HA2 -0.403 3.564 3.960 0.012 0.000 0.301 10 G HA3 -0.403 3.564 3.960 0.012 0.000 0.301 10 G C 0.572 175.399 174.900 -0.122 0.000 1.233 10 G CA 0.112 44.871 45.100 -0.569 0.000 0.993 10 G HN 0.280 nan 8.290 nan 0.000 0.553 11 K N 1.677 122.076 120.400 -0.002 0.000 2.155 11 K HA 0.434 4.761 4.320 0.012 0.000 0.240 11 K C 0.457 177.072 176.600 0.025 0.000 1.193 11 K CA 0.025 56.334 56.287 0.035 0.000 1.104 11 K CB -1.003 31.527 32.500 0.051 0.000 1.558 11 K HN 0.587 nan 8.250 nan 0.000 0.313 12 I N -0.663 119.925 120.570 0.030 0.000 2.740 12 I HA 0.435 4.612 4.170 0.012 0.000 0.303 12 I C 0.192 176.324 176.117 0.025 0.000 1.044 12 I CA -0.956 60.368 61.300 0.040 0.000 1.064 12 I CB 1.915 39.963 38.000 0.079 0.000 1.249 12 I HN 0.149 nan 8.210 nan 0.000 0.433 13 T N 0.667 115.231 114.554 0.016 0.000 2.788 13 T HA 0.263 4.620 4.350 0.012 0.000 0.287 13 T C 0.971 175.659 174.700 -0.020 0.000 1.007 13 T CA -0.227 61.870 62.100 -0.005 0.000 1.005 13 T CB 1.389 70.253 68.868 -0.006 0.000 1.012 13 T HN 0.917 nan 8.240 nan 0.000 0.530 14 R N 0.237 120.698 120.500 -0.064 0.000 2.081 14 R HA -0.069 4.278 4.340 0.012 0.000 0.235 14 R C 2.662 178.937 176.300 -0.042 0.000 1.131 14 R CA 1.326 57.352 56.100 -0.124 0.000 0.960 14 R CB -0.257 29.892 30.300 -0.251 0.000 0.856 14 R HN 0.801 nan 8.270 nan 0.000 0.436 15 R N 0.242 120.728 120.500 -0.025 0.000 2.081 15 R HA -0.193 4.154 4.340 0.012 0.000 0.235 15 R C 2.033 178.345 176.300 0.019 0.000 1.131 15 R CA 1.987 58.089 56.100 0.003 0.000 0.960 15 R CB -0.174 30.125 30.300 -0.001 0.000 0.856 15 R HN 0.189 nan 8.270 nan 0.000 0.436 16 E N 0.468 120.679 120.200 0.019 0.000 2.077 16 E HA -0.159 4.198 4.350 0.012 0.000 0.193 16 E C 1.842 178.463 176.600 0.035 0.000 0.989 16 E CA 1.990 58.409 56.400 0.031 0.000 0.800 16 E CB -0.153 29.570 29.700 0.038 0.000 0.746 16 E HN 0.418 nan 8.360 nan 0.000 0.452 17 S N 0.005 115.725 115.700 0.033 0.000 2.368 17 S HA -0.201 4.276 4.470 0.012 0.000 0.225 17 S C 1.894 176.518 174.600 0.040 0.000 1.030 17 S CA 1.331 59.544 58.200 0.023 0.000 0.999 17 S CB -0.473 62.764 63.200 0.062 0.000 0.844 17 S HN 0.391 nan 8.310 nan 0.000 0.459 18 E N 1.020 121.268 120.200 0.079 0.000 2.106 18 E HA -0.092 4.265 4.350 0.012 0.000 0.192 18 E C 2.380 178.998 176.600 0.031 0.000 0.984 18 E CA 0.797 57.235 56.400 0.063 0.000 0.806 18 E CB -0.202 29.551 29.700 0.088 0.000 0.750 18 E HN 0.566 nan 8.360 nan 0.000 0.458 19 R N 1.003 121.521 120.500 0.029 0.000 2.081 19 R HA -0.128 4.219 4.340 0.012 0.000 0.235 19 R C 2.261 178.574 176.300 0.021 0.000 1.131 19 R CA 1.012 57.127 56.100 0.024 0.000 0.960 19 R CB -0.130 30.185 30.300 0.026 0.000 0.856 19 R HN 0.166 nan 8.270 nan 0.000 0.436 20 L N 0.422 121.656 121.223 0.019 0.000 2.093 20 L HA -0.133 4.214 4.340 0.012 0.000 0.208 20 L C 2.251 179.116 176.870 -0.009 0.000 1.085 20 L CA 0.912 55.761 54.840 0.015 0.000 0.755 20 L CB -0.172 41.899 42.059 0.020 0.000 0.904 20 L HN 0.251 nan 8.230 nan 0.000 0.435 21 L N -0.746 120.463 121.223 -0.023 0.000 2.341 21 L HA -0.064 4.283 4.340 0.012 0.000 0.214 21 L C 1.409 178.275 176.870 -0.006 0.000 1.115 21 L CA 0.333 55.156 54.840 -0.029 0.000 0.820 21 L CB 0.002 42.033 42.059 -0.046 0.000 0.944 21 L HN 0.219 nan 8.230 nan 0.000 0.452 22 L N 0.937 122.163 121.223 0.005 0.000 2.939 22 L HA 0.085 4.432 4.340 0.012 0.000 0.239 22 L C 0.352 177.234 176.870 0.020 0.000 1.325 22 L CA -0.156 54.695 54.840 0.017 0.000 1.170 22 L CB -0.720 41.350 42.059 0.020 0.000 1.538 22 L HN 0.212 nan 8.230 nan 0.000 0.452 23 N N 0.613 119.321 118.700 0.013 0.000 2.419 23 N HA 0.198 4.945 4.740 0.012 0.000 0.277 23 N C 0.954 176.468 175.510 0.008 0.000 1.006 23 N CA 0.191 53.247 53.050 0.011 0.000 0.923 23 N CB 2.046 40.537 38.487 0.006 0.000 1.140 23 N HN 0.192 nan 8.380 nan 0.000 0.488 24 A N 3.955 126.781 122.820 0.010 0.000 2.042 24 A HA -0.186 4.141 4.320 0.012 0.000 0.222 24 A C 1.594 179.158 177.584 -0.033 0.000 1.167 24 A CA 1.548 53.584 52.037 -0.001 0.000 0.649 24 A CB -0.311 18.689 19.000 0.001 0.000 0.809 24 A HN 0.875 nan 8.150 nan 0.000 0.457 25 E N 0.014 120.198 120.200 -0.026 0.000 2.427 25 E HA -0.038 4.319 4.350 0.012 0.000 0.196 25 E C -0.327 176.249 176.600 -0.041 0.000 1.028 25 E CA -0.212 56.167 56.400 -0.036 0.000 0.864 25 E CB -0.075 29.612 29.700 -0.022 0.000 0.813 25 E HN 0.503 nan 8.360 nan 0.000 0.514 26 N N 2.855 121.536 118.700 -0.032 0.000 2.442 26 N HA 0.091 4.839 4.740 0.012 0.000 0.265 26 N C -2.192 173.285 175.510 -0.054 0.000 1.138 26 N CA -0.960 52.071 53.050 -0.032 0.000 0.956 26 N CB 0.603 39.078 38.487 -0.019 0.000 1.067 26 N HN 0.050 nan 8.380 nan 0.000 0.474 27 P HA 0.219 nan 4.420 nan 0.000 0.277 27 P C -0.209 177.018 177.300 -0.122 0.000 1.271 27 P CA -0.490 62.550 63.100 -0.100 0.000 0.795 27 P CB 1.180 32.832 31.700 -0.081 0.000 1.101 28 R N -0.396 119.980 120.500 -0.206 0.000 2.585 28 R HA 0.296 4.644 4.340 0.012 0.000 0.275 28 R C 1.312 177.310 176.300 -0.504 0.000 1.018 28 R CA 1.230 57.101 56.100 -0.382 0.000 1.072 28 R CB -0.757 29.153 30.300 -0.649 0.000 0.953 28 R HN 0.909 nan 8.270 nan 0.000 0.419 29 G N 1.757 110.398 108.800 -0.266 0.000 2.175 29 G HA2 -0.282 3.685 3.960 0.012 0.000 0.244 29 G HA3 -0.282 3.685 3.960 0.012 0.000 0.244 29 G C 0.243 175.229 174.900 0.142 0.000 0.982 29 G CA 0.173 45.265 45.100 -0.014 0.000 0.641 29 G HN 0.604 nan 8.290 nan 0.000 0.527 30 T N 1.423 116.021 114.554 0.073 0.000 2.934 30 T HA 0.480 4.837 4.350 0.012 0.000 0.306 30 T C 0.017 174.810 174.700 0.154 0.000 1.042 30 T CA 1.154 63.309 62.100 0.091 0.000 1.145 30 T CB 0.351 69.219 68.868 0.000 0.000 0.982 30 T HN 1.165 nan 8.240 nan 0.000 0.544 31 F N 2.147 122.072 119.950 -0.041 0.000 2.715 31 F HA 0.825 5.358 4.527 0.010 0.000 0.318 31 F C -1.838 173.906 175.800 -0.093 0.000 1.141 31 F CA -1.776 56.187 58.000 -0.063 0.000 0.950 31 F CB 1.177 40.147 39.000 -0.050 0.000 1.374 31 F HN 0.502 nan 8.300 nan 0.000 0.477 32 L N -0.165 121.008 121.223 -0.083 0.000 2.671 32 L HA 0.903 5.250 4.340 0.012 0.000 0.259 32 L C -2.041 174.915 176.870 0.143 0.000 1.021 32 L CA -1.087 53.623 54.840 -0.217 0.000 0.871 32 L CB 1.662 43.191 42.059 -0.884 0.000 1.472 32 L HN 0.629 nan 8.230 nan 0.000 0.410 33 V N 1.167 121.248 119.914 0.278 0.000 2.604 33 V HA 0.887 5.014 4.120 0.012 0.000 0.305 33 V C -0.268 175.959 176.094 0.223 0.000 1.043 33 V CA -0.369 62.153 62.300 0.369 0.000 0.888 33 V CB 1.743 33.933 31.823 0.612 0.000 0.995 33 V HN 1.053 nan 8.190 nan 0.000 0.429 34 R N 2.200 122.832 120.500 0.221 0.000 2.831 34 R HA 0.697 5.044 4.340 0.012 0.000 0.266 34 R C -0.961 175.524 176.300 0.308 0.000 1.051 34 R CA -1.025 55.136 56.100 0.102 0.000 0.943 34 R CB 1.950 32.283 30.300 0.056 0.000 1.228 34 R HN 0.539 nan 8.270 nan 0.000 0.467 35 E N 0.915 121.267 120.200 0.253 0.000 2.390 35 E HA 0.079 4.436 4.350 0.012 0.000 0.261 35 E C -0.428 176.248 176.600 0.127 0.000 1.076 35 E CA -0.282 56.272 56.400 0.255 0.000 0.905 35 E CB 1.207 31.014 29.700 0.177 0.000 0.984 35 E HN 0.480 nan 8.360 nan 0.000 0.427 36 S N 1.300 117.042 115.700 0.070 0.000 2.576 36 S HA -0.021 4.456 4.470 0.012 0.000 0.276 36 S C 0.888 175.491 174.600 0.004 0.000 1.339 36 S CA -0.240 57.976 58.200 0.026 0.000 1.039 36 S CB 0.757 63.956 63.200 -0.001 0.000 0.902 36 S HN 0.511 nan 8.310 nan 0.000 0.516 37 E N 1.452 121.643 120.200 -0.015 0.000 2.106 37 E HA -0.091 4.266 4.350 0.012 0.000 0.192 37 E C 1.494 178.084 176.600 -0.017 0.000 0.984 37 E CA 1.657 58.046 56.400 -0.018 0.000 0.806 37 E CB -0.001 29.678 29.700 -0.035 0.000 0.750 37 E HN 0.935 nan 8.360 nan 0.000 0.458 38 T N -3.439 111.102 114.554 -0.021 0.000 2.969 38 T HA 0.068 4.425 4.350 0.012 0.000 0.258 38 T C 0.800 175.487 174.700 -0.023 0.000 0.962 38 T CA -0.311 61.777 62.100 -0.020 0.000 0.903 38 T CB 0.459 69.315 68.868 -0.021 0.000 1.177 38 T HN -0.203 nan 8.240 nan 0.000 0.511 39 T N 5.177 119.714 114.554 -0.028 0.000 2.782 39 T HA 0.339 4.696 4.350 0.012 0.000 0.298 39 T C 0.176 174.843 174.700 -0.056 0.000 0.944 39 T CA -0.807 61.271 62.100 -0.037 0.000 1.001 39 T CB 0.621 69.467 68.868 -0.037 0.000 0.932 39 T HN 0.404 nan 8.240 nan 0.000 0.524 40 K N 2.352 122.722 120.400 -0.050 0.000 2.485 40 K HA 0.175 4.502 4.320 0.012 0.000 0.277 40 K C 1.172 177.713 176.600 -0.097 0.000 0.990 40 K CA 0.567 56.817 56.287 -0.062 0.000 0.994 40 K CB -0.177 32.298 32.500 -0.042 0.000 0.906 40 K HN 0.756 nan 8.250 nan 0.000 0.488 41 G N 0.927 109.644 108.800 -0.139 0.000 2.212 41 G HA2 -0.299 3.668 3.960 0.012 0.000 0.266 41 G HA3 -0.299 3.668 3.960 0.012 0.000 0.266 41 G C 0.232 174.943 174.900 -0.315 0.000 0.978 41 G CA 0.469 45.449 45.100 -0.201 0.000 0.632 41 G HN 1.137 nan 8.290 nan 0.000 0.537 42 A N -0.595 122.064 122.820 -0.269 0.000 2.312 42 A HA 0.858 5.185 4.320 0.012 0.000 0.328 42 A C -0.324 177.090 177.584 -0.284 0.000 1.158 42 A CA -0.604 51.290 52.037 -0.239 0.000 0.821 42 A CB 0.935 19.875 19.000 -0.099 0.000 1.170 42 A HN 0.535 nan 8.150 nan 0.000 0.490 43 Y N -0.636 119.748 120.300 0.139 0.000 2.545 43 Y HA 0.592 5.150 4.550 0.013 0.000 0.324 43 Y C 0.457 176.454 175.900 0.162 0.000 1.220 43 Y CA -0.551 57.670 58.100 0.201 0.000 1.290 43 Y CB 1.709 40.345 38.460 0.294 0.000 1.355 43 Y HN 0.681 nan 8.280 nan 0.000 0.516 44 C N 2.136 121.656 119.300 0.367 0.000 2.481 44 C HA 0.542 5.009 4.460 0.012 0.000 0.324 44 C C -1.297 173.855 174.990 0.271 0.000 1.170 44 C CA -0.850 58.319 59.018 0.252 0.000 1.361 44 C CB 0.126 27.966 27.740 0.166 0.000 1.977 44 C HN 0.655 nan 8.230 nan 0.000 0.459 45 L N 5.370 126.749 121.223 0.259 0.000 2.262 45 L HA 0.581 4.928 4.340 0.012 0.000 0.288 45 L C -0.071 176.949 176.870 0.249 0.000 1.035 45 L CA 0.758 55.745 54.840 0.245 0.000 0.820 45 L CB 1.149 43.318 42.059 0.184 0.000 1.204 45 L HN 0.695 nan 8.230 nan 0.000 0.424 46 S N 4.159 119.976 115.700 0.196 0.000 2.442 46 S HA 0.783 5.260 4.470 0.012 0.000 0.297 46 S C -0.628 174.009 174.600 0.061 0.000 1.131 46 S CA -0.579 57.670 58.200 0.083 0.000 1.092 46 S CB 1.491 64.766 63.200 0.125 0.000 0.998 46 S HN 0.437 nan 8.310 nan 0.000 0.478 47 V N 2.804 122.717 119.914 -0.001 0.000 2.709 47 V HA 0.562 4.689 4.120 0.012 0.000 0.308 47 V C 0.121 176.216 176.094 0.002 0.000 1.062 47 V CA -0.978 61.368 62.300 0.077 0.000 0.901 47 V CB 2.099 34.032 31.823 0.183 0.000 1.003 47 V HN 0.936 nan 8.190 nan 0.000 0.425 48 S N 2.243 117.953 115.700 0.017 0.000 2.610 48 S HA 0.721 5.198 4.470 0.012 0.000 0.273 48 S C -0.778 173.829 174.600 0.010 0.000 1.274 48 S CA -0.376 57.822 58.200 -0.003 0.000 1.023 48 S CB 1.884 65.082 63.200 -0.003 0.000 0.962 48 S HN 0.798 nan 8.310 nan 0.000 0.523 49 D N -0.363 120.053 120.400 0.026 0.000 2.579 49 D HA 0.689 5.336 4.640 0.012 0.000 0.257 49 D C -1.851 174.521 176.300 0.120 0.000 1.176 49 D CA -0.601 53.431 54.000 0.053 0.000 0.914 49 D CB 1.841 42.672 40.800 0.052 0.000 1.431 49 D HN 0.509 nan 8.370 nan 0.000 0.454 50 F N 1.387 121.322 119.950 -0.024 0.000 2.635 50 F HA 0.462 4.996 4.527 0.012 0.000 0.314 50 F C -1.860 173.942 175.800 0.003 0.000 1.119 50 F CA -0.501 57.489 58.000 -0.016 0.000 1.000 50 F CB 1.459 40.441 39.000 -0.029 0.000 1.278 50 F HN 0.367 nan 8.300 nan 0.000 0.446 51 D N 2.506 122.433 120.400 -0.787 0.000 2.639 51 D HA 0.260 4.907 4.640 0.012 0.000 0.271 51 D C -0.717 175.212 176.300 -0.618 0.000 1.254 51 D CA -0.663 53.072 54.000 -0.441 0.000 0.810 51 D CB 0.636 41.348 40.800 -0.147 0.000 1.351 51 D HN 0.256 nan 8.370 nan 0.000 0.427 52 N N -0.350 118.198 118.700 -0.253 0.000 2.396 52 N HA 0.037 4.784 4.740 0.012 0.000 0.180 52 N C 1.453 176.868 175.510 -0.158 0.000 1.028 52 N CA 1.264 54.213 53.050 -0.169 0.000 0.893 52 N CB -0.290 38.177 38.487 -0.033 0.000 0.967 52 N HN 0.562 nan 8.380 nan 0.000 0.440 53 A N 1.339 124.069 122.820 -0.149 0.000 1.843 53 A HA -0.022 4.305 4.320 0.012 0.000 0.213 53 A C 1.970 179.477 177.584 -0.129 0.000 1.202 53 A CA 1.130 53.102 52.037 -0.107 0.000 0.607 53 A CB -0.085 18.870 19.000 -0.075 0.000 0.847 53 A HN 0.175 nan 8.150 nan 0.000 0.445 54 K N -1.171 119.125 120.400 -0.173 0.000 2.352 54 K HA 0.331 4.658 4.320 0.012 0.000 0.194 54 K C 1.115 177.577 176.600 -0.230 0.000 1.038 54 K CA 0.411 56.600 56.287 -0.163 0.000 1.023 54 K CB 0.109 32.531 32.500 -0.131 0.000 0.840 54 K HN 0.644 nan 8.250 nan 0.000 0.519 55 G N 2.103 110.640 108.800 -0.439 0.000 2.562 55 G HA2 -0.297 3.670 3.960 0.012 0.000 0.250 55 G HA3 -0.297 3.670 3.960 0.012 0.000 0.250 55 G C -0.707 173.908 174.900 -0.475 0.000 1.269 55 G CA -0.379 44.368 45.100 -0.589 0.000 0.919 55 G HN 0.172 nan 8.290 nan 0.000 0.574 56 L N 2.202 123.402 121.223 -0.038 0.000 2.410 56 L HA 0.577 4.924 4.340 0.012 0.000 0.273 56 L C 0.593 177.477 176.870 0.023 0.000 1.144 56 L CA 0.662 55.593 54.840 0.152 0.000 0.863 56 L CB -0.198 42.002 42.059 0.236 0.000 1.140 56 L HN 1.199 nan 8.230 nan 0.000 0.463 57 N N 2.634 121.339 118.700 0.009 0.000 2.934 57 N HA 0.748 5.495 4.740 0.012 0.000 0.253 57 N C -1.905 173.584 175.510 -0.035 0.000 1.466 57 N CA -1.057 51.980 53.050 -0.022 0.000 0.858 57 N CB 1.629 40.088 38.487 -0.047 0.000 1.459 57 N HN 0.189 nan 8.380 nan 0.000 0.532 58 V N -0.160 119.710 119.914 -0.073 0.000 2.735 58 V HA 0.584 4.712 4.120 0.012 0.000 0.310 58 V C -0.733 175.194 176.094 -0.279 0.000 1.061 58 V CA -0.731 61.471 62.300 -0.163 0.000 0.913 58 V CB 1.710 33.426 31.823 -0.179 0.000 1.005 58 V HN 0.612 nan 8.190 nan 0.000 0.428 59 K N 2.603 122.787 120.400 -0.359 0.000 2.259 59 K HA 0.626 4.953 4.320 0.012 0.000 0.249 59 K C -1.077 175.074 176.600 -0.749 0.000 0.942 59 K CA -0.672 55.342 56.287 -0.456 0.000 0.816 59 K CB 1.874 34.223 32.500 -0.252 0.000 1.155 59 K HN 0.742 nan 8.250 nan 0.000 0.428 60 H N 1.730 120.496 119.070 -0.506 0.000 2.538 60 H HA 0.369 4.931 4.556 0.011 0.000 0.353 60 H C -0.876 174.053 175.328 -0.665 0.000 1.109 60 H CA -0.452 55.358 56.048 -0.396 0.000 1.192 60 H CB 1.368 31.022 29.762 -0.180 0.000 1.555 60 H HN 0.445 nan 8.280 nan 0.000 0.518 61 Y N 0.759 121.121 120.300 0.104 0.000 2.361 61 Y HA 0.195 4.752 4.550 0.012 0.000 0.337 61 Y C 0.429 176.370 175.900 0.069 0.000 0.965 61 Y CA -0.865 57.264 58.100 0.048 0.000 1.091 61 Y CB 2.017 40.459 38.460 -0.031 0.000 1.182 61 Y HN 0.410 nan 8.280 nan 0.000 0.450 62 K N 3.961 124.468 120.400 0.178 0.000 2.322 62 K HA 0.477 4.805 4.320 0.012 0.000 0.283 62 K C -1.056 175.624 176.600 0.134 0.000 1.042 62 K CA -0.100 56.267 56.287 0.133 0.000 0.958 62 K CB 0.444 32.989 32.500 0.076 0.000 0.984 62 K HN 0.706 nan 8.250 nan 0.000 0.473 63 I N 5.763 126.425 120.570 0.155 0.000 2.330 63 I HA 0.273 4.451 4.170 0.012 0.000 0.289 63 I C 0.047 176.193 176.117 0.047 0.000 1.001 63 I CA -0.986 60.408 61.300 0.157 0.000 1.193 63 I CB 1.173 39.365 38.000 0.319 0.000 1.345 63 I HN 0.477 nan 8.210 nan 0.000 0.461 64 R N 4.451 124.813 120.500 -0.230 0.000 2.500 64 R HA 0.514 4.861 4.340 0.012 0.000 0.277 64 R C -0.419 175.644 176.300 -0.395 0.000 1.026 64 R CA -1.000 54.861 56.100 -0.399 0.000 1.058 64 R CB 1.016 30.866 30.300 -0.750 0.000 1.078 64 R HN 0.337 nan 8.270 nan 0.000 0.509 65 K N 2.111 122.310 120.400 -0.336 0.000 2.507 65 K HA 0.366 4.693 4.320 0.012 0.000 0.252 65 K C -1.119 175.295 176.600 -0.312 0.000 0.943 65 K CA -0.301 55.694 56.287 -0.488 0.000 0.808 65 K CB 0.799 32.993 32.500 -0.510 0.000 1.142 65 K HN 0.493 nan 8.250 nan 0.000 0.426 66 L N 3.610 124.685 121.223 -0.247 0.000 2.375 66 L HA 0.303 4.650 4.340 0.012 0.000 0.271 66 L C 0.823 177.628 176.870 -0.108 0.000 1.107 66 L CA -0.616 54.164 54.840 -0.100 0.000 0.806 66 L CB 1.017 43.079 42.059 0.004 0.000 1.146 66 L HN 0.732 nan 8.230 nan 0.000 0.447 67 D N 0.240 120.603 120.400 -0.061 0.000 2.219 67 D HA -0.106 4.541 4.640 0.012 0.000 0.205 67 D C 1.752 178.035 176.300 -0.029 0.000 0.970 67 D CA 1.194 55.168 54.000 -0.043 0.000 0.851 67 D CB 0.230 41.014 40.800 -0.025 0.000 0.943 67 D HN 0.563 nan 8.370 nan 0.000 0.488 68 S N -0.421 115.267 115.700 -0.021 0.000 2.547 68 S HA 0.129 4.606 4.470 0.012 0.000 0.235 68 S C 1.833 176.429 174.600 -0.006 0.000 0.980 68 S CA 0.710 58.906 58.200 -0.008 0.000 0.941 68 S CB 0.469 63.669 63.200 -0.001 0.000 0.763 68 S HN 0.490 nan 8.310 nan 0.000 0.532 69 G N 0.750 109.532 108.800 -0.031 0.000 2.339 69 G HA2 -0.119 3.848 3.960 0.012 0.000 0.209 69 G HA3 -0.119 3.848 3.960 0.012 0.000 0.209 69 G C 0.300 175.185 174.900 -0.025 0.000 1.015 69 G CA -0.399 44.690 45.100 -0.017 0.000 0.635 69 G HN 0.864 nan 8.290 nan 0.000 0.499 70 G N 0.045 108.848 108.800 0.005 0.000 2.476 70 G HA2 0.573 4.540 3.960 0.012 0.000 0.269 70 G HA3 0.573 4.540 3.960 0.012 0.000 0.269 70 G C -0.670 174.239 174.900 0.014 0.000 1.195 70 G CA -0.448 44.714 45.100 0.103 0.000 0.843 70 G HN 0.289 nan 8.290 nan 0.000 0.545 71 F N 0.555 120.644 119.950 0.232 0.000 2.480 71 F HA 0.654 5.188 4.527 0.010 0.000 0.329 71 F C -0.066 175.944 175.800 0.349 0.000 1.091 71 F CA -0.343 57.782 58.000 0.209 0.000 0.972 71 F CB 2.086 41.224 39.000 0.231 0.000 1.150 71 F HN 0.637 nan 8.300 nan 0.000 0.467 72 Y N 0.134 120.648 120.300 0.358 0.000 2.687 72 Y HA 0.536 5.092 4.550 0.010 0.000 0.338 72 Y C -0.909 175.135 175.900 0.239 0.000 1.189 72 Y CA -1.430 56.848 58.100 0.297 0.000 1.097 72 Y CB 0.428 38.967 38.460 0.133 0.000 1.342 72 Y HN 0.416 nan 8.280 nan 0.000 0.461 73 I N 0.393 121.225 120.570 0.436 0.000 2.685 73 I HA 0.053 4.230 4.170 0.012 0.000 0.251 73 I C 0.780 177.138 176.117 0.402 0.000 1.102 73 I CA 0.902 62.368 61.300 0.277 0.000 1.442 73 I CB 0.529 38.592 38.000 0.105 0.000 1.194 73 I HN 0.751 nan 8.210 nan 0.000 0.448 74 T N -0.287 114.491 114.554 0.373 0.000 2.824 74 T HA 0.165 4.522 4.350 0.012 0.000 0.280 74 T C 1.179 175.875 174.700 -0.006 0.000 0.995 74 T CA -0.206 62.025 62.100 0.218 0.000 1.009 74 T CB 1.375 70.313 68.868 0.116 0.000 0.955 74 T HN 0.281 nan 8.240 nan 0.000 0.452 75 S N 4.842 120.352 115.700 -0.316 0.000 2.440 75 S HA -0.076 4.401 4.470 0.012 0.000 0.238 75 S C 1.816 176.137 174.600 -0.466 0.000 1.010 75 S CA 0.346 58.048 58.200 -0.829 0.000 0.972 75 S CB -0.225 62.633 63.200 -0.570 0.000 0.774 75 S HN 0.677 nan 8.310 nan 0.000 0.501 76 R N 1.225 121.577 120.500 -0.248 0.000 2.235 76 R HA 0.120 4.467 4.340 0.012 0.000 0.213 76 R C 0.081 176.250 176.300 -0.219 0.000 1.059 76 R CA 0.720 56.708 56.100 -0.187 0.000 0.997 76 R CB -0.629 29.608 30.300 -0.105 0.000 0.884 76 R HN 0.421 nan 8.270 nan 0.000 0.462 77 T N 1.805 116.219 114.554 -0.234 0.000 3.150 77 T HA 0.314 4.671 4.350 0.012 0.000 0.383 77 T C -0.283 174.118 174.700 -0.499 0.000 1.313 77 T CA -0.416 61.465 62.100 -0.365 0.000 1.235 77 T CB 1.558 70.289 68.868 -0.228 0.000 1.088 77 T HN 0.012 nan 8.240 nan 0.000 0.556 78 Q N 1.798 121.213 119.800 -0.641 0.000 2.248 78 Q HA 0.754 5.101 4.340 0.012 0.000 0.263 78 Q C -1.084 174.335 176.000 -0.968 0.000 1.007 78 Q CA -0.836 54.663 55.803 -0.506 0.000 0.877 78 Q CB 1.954 30.570 28.738 -0.202 0.000 1.315 78 Q HN 0.493 nan 8.270 nan 0.000 0.454 79 F N -0.114 119.899 119.950 0.104 0.000 2.603 79 F HA 0.337 4.869 4.527 0.008 0.000 0.317 79 F C 0.902 176.828 175.800 0.209 0.000 1.066 79 F CA -0.964 57.089 58.000 0.088 0.000 0.941 79 F CB 1.257 40.282 39.000 0.042 0.000 1.291 79 F HN 0.408 nan 8.300 nan 0.000 0.472 80 N N 0.106 118.998 118.700 0.319 0.000 2.457 80 N HA -0.009 4.738 4.740 0.012 0.000 0.180 80 N C -0.139 175.581 175.510 0.350 0.000 1.050 80 N CA 0.528 53.753 53.050 0.291 0.000 0.906 80 N CB 0.163 38.754 38.487 0.174 0.000 0.968 80 N HN 0.578 nan 8.380 nan 0.000 0.445 81 S N -1.326 114.493 115.700 0.198 0.000 2.570 81 S HA 0.328 4.805 4.470 0.012 0.000 0.270 81 S C 0.481 174.743 174.600 -0.563 0.000 1.149 81 S CA -0.797 57.274 58.200 -0.215 0.000 0.837 81 S CB 1.340 64.488 63.200 -0.086 0.000 1.124 81 S HN -0.117 nan 8.310 nan 0.000 0.465 82 L N 1.467 122.049 121.223 -1.068 0.000 2.083 82 L HA 0.007 4.354 4.340 0.012 0.000 0.209 82 L C 2.511 179.235 176.870 -0.242 0.000 1.083 82 L CA 2.106 56.546 54.840 -0.668 0.000 0.752 82 L CB -1.245 40.485 42.059 -0.549 0.000 0.899 82 L HN 0.891 nan 8.230 nan 0.000 0.433 83 Q N -0.887 118.873 119.800 -0.066 0.000 2.084 83 Q HA -0.236 4.111 4.340 0.012 0.000 0.202 83 Q C 2.253 178.201 176.000 -0.085 0.000 0.978 83 Q CA 1.983 57.840 55.803 0.091 0.000 0.844 83 Q CB -0.302 28.531 28.738 0.159 0.000 0.898 83 Q HN 0.589 nan 8.270 nan 0.000 0.426 84 Q N -0.052 119.678 119.800 -0.116 0.000 2.119 84 Q HA -0.097 4.251 4.340 0.012 0.000 0.201 84 Q C 2.083 177.776 176.000 -0.513 0.000 0.972 84 Q CA 0.980 56.690 55.803 -0.156 0.000 0.847 84 Q CB -0.160 28.594 28.738 0.026 0.000 0.903 84 Q HN 0.395 nan 8.270 nan 0.000 0.433 85 L N 0.022 120.872 121.223 -0.622 0.000 2.017 85 L HA -0.188 4.160 4.340 0.012 0.000 0.208 85 L C 2.129 178.681 176.870 -0.532 0.000 1.073 85 L CA 1.020 55.287 54.840 -0.955 0.000 0.745 85 L CB -0.185 41.693 42.059 -0.301 0.000 0.894 85 L HN 0.040 nan 8.230 nan 0.000 0.432 86 V N 0.304 119.951 119.914 -0.446 0.000 2.343 86 V HA -0.311 3.817 4.120 0.012 0.000 0.247 86 V C 2.814 178.673 176.094 -0.391 0.000 1.051 86 V CA 1.743 63.730 62.300 -0.521 0.000 1.036 86 V CB -1.051 30.233 31.823 -0.899 0.000 0.654 86 V HN 0.627 nan 8.190 nan 0.000 0.451 87 A N -1.038 121.607 122.820 -0.291 0.000 1.902 87 A HA -0.270 4.057 4.320 0.012 0.000 0.217 87 A C 2.154 179.637 177.584 -0.169 0.000 1.181 87 A CA 2.064 53.993 52.037 -0.179 0.000 0.623 87 A CB -0.775 18.169 19.000 -0.094 0.000 0.818 87 A HN 0.666 nan 8.150 nan 0.000 0.443 88 Y N -0.958 119.092 120.300 -0.416 0.000 2.145 88 Y HA -0.263 4.293 4.550 0.010 0.000 0.286 88 Y C 2.001 177.713 175.900 -0.314 0.000 1.145 88 Y CA 2.041 59.906 58.100 -0.391 0.000 1.148 88 Y CB -0.388 37.611 38.460 -0.768 0.000 0.981 88 Y HN 0.385 nan 8.280 nan 0.000 0.507 89 Y N -0.671 119.582 120.300 -0.079 0.000 2.616 89 Y HA -0.090 4.467 4.550 0.012 0.000 0.296 89 Y C 2.312 178.054 175.900 -0.263 0.000 1.154 89 Y CA 0.760 58.766 58.100 -0.157 0.000 1.325 89 Y CB -0.011 38.337 38.460 -0.186 0.000 1.007 89 Y HN 0.077 nan 8.280 nan 0.000 0.542 90 S N -0.708 114.885 115.700 -0.178 0.000 2.527 90 S HA -0.020 4.457 4.470 0.012 0.000 0.222 90 S C 1.671 176.165 174.600 -0.176 0.000 0.985 90 S CA 0.557 58.645 58.200 -0.186 0.000 0.921 90 S CB 0.094 63.187 63.200 -0.178 0.000 0.772 90 S HN 0.310 nan 8.310 nan 0.000 0.529 91 K N 0.346 120.599 120.400 -0.247 0.000 2.387 91 K HA 0.226 4.553 4.320 0.012 0.000 0.197 91 K C -0.001 176.240 176.600 -0.597 0.000 1.127 91 K CA 0.461 56.508 56.287 -0.400 0.000 0.950 91 K CB 0.278 32.493 32.500 -0.474 0.000 1.017 91 K HN 0.411 nan 8.250 nan 0.000 0.519 92 H N -0.512 118.311 119.070 -0.411 0.000 2.505 92 H HA 0.392 4.954 4.556 0.011 0.000 0.338 92 H C 0.414 175.661 175.328 -0.134 0.000 1.057 92 H CA -0.209 55.630 56.048 -0.348 0.000 1.202 92 H CB 2.267 31.651 29.762 -0.630 0.000 1.466 92 H HN -0.010 nan 8.280 nan 0.000 0.499 93 A N 2.925 125.738 122.820 -0.012 0.000 1.930 93 A HA -0.091 4.236 4.320 0.012 0.000 0.215 93 A C 0.802 178.442 177.584 0.093 0.000 1.176 93 A CA 1.009 53.044 52.037 -0.004 0.000 0.632 93 A CB -0.033 18.911 19.000 -0.093 0.000 0.819 93 A HN 0.890 nan 8.150 nan 0.000 0.445 94 D N -1.849 118.625 120.400 0.124 0.000 3.899 94 D HA -0.232 4.415 4.640 0.012 0.000 0.146 94 D C 1.271 177.624 176.300 0.088 0.000 0.820 94 D CA 2.331 56.426 54.000 0.158 0.000 1.056 94 D CB -1.447 39.550 40.800 0.329 0.000 0.474 94 D HN 0.496 nan 8.370 nan 0.000 0.457 95 G N 0.056 108.901 108.800 0.076 0.000 3.042 95 G HA2 0.361 4.328 3.960 0.012 0.000 0.212 95 G HA3 0.361 4.328 3.960 0.012 0.000 0.212 95 G C 0.739 175.612 174.900 -0.044 0.000 1.166 95 G CA -0.075 45.041 45.100 0.027 0.000 0.767 95 G HN 0.302 nan 8.290 nan 0.000 0.546 96 L N 0.642 121.763 121.223 -0.170 0.000 2.464 96 L HA 0.084 4.431 4.340 0.012 0.000 0.264 96 L C 2.385 179.237 176.870 -0.031 0.000 1.199 96 L CA -0.798 53.847 54.840 -0.326 0.000 0.818 96 L CB 0.883 42.640 42.059 -0.504 0.000 1.102 96 L HN 0.285 nan 8.230 nan 0.000 0.473 97 C N -1.161 118.212 119.300 0.122 0.000 2.419 97 C HA -0.019 4.448 4.460 0.012 0.000 0.283 97 C C 0.871 175.962 174.990 0.170 0.000 1.373 97 C CA 0.199 59.312 59.018 0.158 0.000 1.781 97 C CB -1.327 26.530 27.740 0.195 0.000 1.886 97 C HN 0.855 nan 8.230 nan 0.000 0.520 98 H N 0.230 119.301 119.070 0.003 0.000 3.005 98 H HA 0.308 4.871 4.556 0.011 0.000 0.311 98 H C -0.855 174.448 175.328 -0.041 0.000 1.366 98 H CA -0.443 55.603 56.048 -0.004 0.000 1.210 98 H CB 1.243 31.018 29.762 0.022 0.000 1.894 98 H HN 0.477 nan 8.280 nan 0.000 0.520 99 R N 2.820 123.228 120.500 -0.153 0.000 2.694 99 R HA 0.323 4.670 4.340 0.012 0.000 0.268 99 R C -0.337 176.018 176.300 0.091 0.000 1.061 99 R CA -0.527 55.541 56.100 -0.053 0.000 1.133 99 R CB 0.530 30.745 30.300 -0.141 0.000 1.020 99 R HN 0.261 nan 8.270 nan 0.000 0.475 100 L N 2.927 124.094 121.223 -0.093 0.000 2.455 100 L HA 0.069 4.416 4.340 0.012 0.000 0.272 100 L C 1.303 178.169 176.870 -0.008 0.000 1.174 100 L CA -0.007 54.703 54.840 -0.216 0.000 0.869 100 L CB 0.967 42.495 42.059 -0.886 0.000 1.130 100 L HN 1.046 nan 8.230 nan 0.000 0.474 101 T N -2.018 112.647 114.554 0.186 0.000 3.391 101 T HA 0.155 4.512 4.350 0.012 0.000 0.233 101 T C 0.655 175.511 174.700 0.260 0.000 0.960 101 T CA 0.500 62.712 62.100 0.187 0.000 1.342 101 T CB 0.456 69.404 68.868 0.133 0.000 1.124 101 T HN 0.621 nan 8.240 nan 0.000 0.396 102 T N 0.342 115.052 114.554 0.260 0.000 2.906 102 T HA 0.696 5.053 4.350 0.012 0.000 0.295 102 T C -0.503 174.187 174.700 -0.017 0.000 1.075 102 T CA -0.821 61.377 62.100 0.163 0.000 1.005 102 T CB 1.729 70.642 68.868 0.075 0.000 1.136 102 T HN 0.239 nan 8.240 nan 0.000 0.498 103 V N 1.490 121.317 119.914 -0.145 0.000 2.585 103 V HA 0.139 4.266 4.120 0.012 0.000 0.296 103 V C 1.457 177.447 176.094 -0.173 0.000 1.035 103 V CA -0.885 61.194 62.300 -0.368 0.000 1.084 103 V CB 0.367 32.126 31.823 -0.106 0.000 0.953 103 V HN 1.226 nan 8.190 nan 0.000 0.483 104 C N 8.515 127.673 119.300 -0.236 0.000 2.590 104 C HA 0.221 4.688 4.460 0.012 0.000 0.411 104 C C -1.619 173.421 174.990 0.084 0.000 1.420 104 C CA -0.978 57.975 59.018 -0.108 0.000 1.643 104 C CB -0.406 27.179 27.740 -0.258 0.000 2.528 104 C HN 0.788 nan 8.230 nan 0.000 0.606 105 P HA 0.227 nan 4.420 nan 0.000 0.272 105 P C 0.129 177.511 177.300 0.136 0.000 1.223 105 P CA 0.046 63.197 63.100 0.085 0.000 0.784 105 P CB 0.504 32.227 31.700 0.039 0.000 0.923 106 T N 0.000 114.619 114.554 0.108 0.000 3.816 106 T HA 0.000 4.357 4.350 0.012 0.000 0.228 106 T CA 0.000 62.154 62.100 0.090 0.000 1.349 106 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658