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 1o4m_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCP 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 0.000 174.491 174.600 -0.182 0.000 1.055 1 S CA 0.000 58.143 58.200 -0.094 0.000 1.107 1 S CB 0.000 63.155 63.200 -0.076 0.000 0.593 2 I N 1.585 122.003 120.570 -0.254 0.000 2.394 2 I HA -0.134 4.043 4.170 0.012 0.000 0.251 2 I C 2.545 178.346 176.117 -0.528 0.000 1.136 2 I CA 0.964 61.981 61.300 -0.471 0.000 1.425 2 I CB -0.209 37.428 38.000 -0.605 0.000 1.079 2 I HN 0.667 nan 8.210 nan 0.000 0.425 3 Q N 0.505 120.114 119.800 -0.319 0.000 2.224 3 Q HA -0.115 4.233 4.340 0.012 0.000 0.203 3 Q C 2.387 178.317 176.000 -0.117 0.000 0.970 3 Q CA 1.504 57.239 55.803 -0.115 0.000 0.865 3 Q CB -0.243 28.472 28.738 -0.039 0.000 0.922 3 Q HN 0.574 nan 8.270 nan 0.000 0.445 4 A N 1.136 123.851 122.820 -0.175 0.000 2.066 4 A HA -0.072 4.256 4.320 0.012 0.000 0.218 4 A C 0.752 178.184 177.584 -0.253 0.000 1.157 4 A CA 0.384 52.321 52.037 -0.167 0.000 0.670 4 A CB 0.054 18.973 19.000 -0.135 0.000 0.804 4 A HN 0.116 nan 8.150 nan 0.000 0.453 5 E N 1.213 121.161 120.200 -0.420 0.000 2.344 5 E HA 0.025 4.382 4.350 0.012 0.000 0.270 5 E C 0.854 177.091 176.600 -0.605 0.000 1.021 5 E CA 0.023 55.981 56.400 -0.736 0.000 0.887 5 E CB 0.547 29.308 29.700 -1.564 0.000 0.997 5 E HN 0.636 nan 8.360 nan 0.000 0.429 6 E N 4.858 124.769 120.200 -0.481 0.000 2.268 6 E HA -0.173 4.184 4.350 0.012 0.000 0.195 6 E C 1.129 177.663 176.600 -0.111 0.000 0.995 6 E CA 0.941 57.190 56.400 -0.253 0.000 0.836 6 E CB -0.198 29.431 29.700 -0.118 0.000 0.763 6 E HN 0.762 nan 8.360 nan 0.000 0.491 7 W N -0.136 121.233 121.300 0.114 0.000 3.256 7 W HA 0.187 4.852 4.660 0.008 0.000 0.269 7 W C -0.075 176.645 176.519 0.334 0.000 1.310 7 W CA -0.927 56.506 57.345 0.146 0.000 1.673 7 W CB -0.858 28.601 29.460 -0.001 0.000 1.115 7 W HN -0.167 nan 8.180 nan 0.000 0.686 8 Y N 1.698 122.027 120.300 0.049 0.000 2.425 8 Y HA 0.252 4.811 4.550 0.015 0.000 0.347 8 Y C 0.098 176.127 175.900 0.216 0.000 0.976 8 Y CA -1.490 56.701 58.100 0.152 0.000 1.190 8 Y CB 0.103 38.448 38.460 -0.192 0.000 1.136 8 Y HN -0.205 nan 8.280 nan 0.000 0.517 9 F N 3.687 123.357 119.950 -0.466 0.000 2.765 9 F HA 0.262 4.796 4.527 0.011 0.000 0.302 9 F C 1.672 177.189 175.800 -0.471 0.000 1.111 9 F CA 0.235 58.028 58.000 -0.345 0.000 1.359 9 F CB -0.361 38.536 39.000 -0.171 0.000 1.097 9 F HN 0.833 nan 8.300 nan 0.000 0.577 10 G N 0.651 108.899 108.800 -0.919 0.000 2.583 10 G HA2 -0.401 3.567 3.960 0.012 0.000 0.292 10 G HA3 -0.401 3.567 3.960 0.012 0.000 0.292 10 G C 0.516 175.351 174.900 -0.109 0.000 1.203 10 G CA 0.055 44.862 45.100 -0.488 0.000 0.987 10 G HN 0.278 nan 8.290 nan 0.000 0.554 11 K N 1.591 121.997 120.400 0.009 0.000 2.155 11 K HA 0.432 4.759 4.320 0.012 0.000 0.240 11 K C 0.449 177.066 176.600 0.029 0.000 1.193 11 K CA 0.035 56.344 56.287 0.038 0.000 1.104 11 K CB -1.014 31.517 32.500 0.051 0.000 1.558 11 K HN 0.602 nan 8.250 nan 0.000 0.313 12 I N -0.550 120.039 120.570 0.032 0.000 2.646 12 I HA 0.429 4.606 4.170 0.012 0.000 0.299 12 I C 0.188 176.317 176.117 0.020 0.000 1.036 12 I CA -0.925 60.398 61.300 0.040 0.000 1.074 12 I CB 1.925 39.975 38.000 0.083 0.000 1.258 12 I HN 0.157 nan 8.210 nan 0.000 0.430 13 T N 0.897 115.456 114.554 0.009 0.000 2.788 13 T HA 0.261 4.618 4.350 0.012 0.000 0.287 13 T C 1.014 175.694 174.700 -0.033 0.000 1.007 13 T CA -0.232 61.860 62.100 -0.014 0.000 1.005 13 T CB 1.332 70.191 68.868 -0.016 0.000 1.012 13 T HN 0.917 nan 8.240 nan 0.000 0.530 14 R N 0.198 120.648 120.500 -0.083 0.000 2.081 14 R HA -0.099 4.248 4.340 0.012 0.000 0.235 14 R C 2.656 178.911 176.300 -0.074 0.000 1.131 14 R CA 1.445 57.444 56.100 -0.167 0.000 0.960 14 R CB -0.282 29.845 30.300 -0.288 0.000 0.856 14 R HN 0.806 nan 8.270 nan 0.000 0.436 15 R N 0.275 120.747 120.500 -0.047 0.000 2.081 15 R HA -0.194 4.153 4.340 0.012 0.000 0.235 15 R C 2.107 178.411 176.300 0.008 0.000 1.131 15 R CA 2.009 58.102 56.100 -0.011 0.000 0.960 15 R CB -0.193 30.100 30.300 -0.012 0.000 0.856 15 R HN 0.199 nan 8.270 nan 0.000 0.436 16 E N 0.446 120.649 120.200 0.006 0.000 2.077 16 E HA -0.163 4.194 4.350 0.012 0.000 0.193 16 E C 1.828 178.435 176.600 0.013 0.000 0.989 16 E CA 2.008 58.419 56.400 0.017 0.000 0.800 16 E CB -0.158 29.558 29.700 0.027 0.000 0.746 16 E HN 0.422 nan 8.360 nan 0.000 0.452 17 S N -0.047 115.658 115.700 0.008 0.000 2.382 17 S HA -0.208 4.269 4.470 0.012 0.000 0.228 17 S C 1.903 176.512 174.600 0.014 0.000 1.027 17 S CA 1.333 59.525 58.200 -0.013 0.000 0.991 17 S CB -0.463 62.757 63.200 0.033 0.000 0.823 17 S HN 0.391 nan 8.310 nan 0.000 0.469 18 E N 1.067 121.305 120.200 0.063 0.000 2.106 18 E HA -0.092 4.265 4.350 0.012 0.000 0.192 18 E C 2.379 178.990 176.600 0.018 0.000 0.984 18 E CA 0.822 57.253 56.400 0.052 0.000 0.806 18 E CB -0.207 29.541 29.700 0.081 0.000 0.750 18 E HN 0.555 nan 8.360 nan 0.000 0.458 19 R N 0.956 121.466 120.500 0.017 0.000 2.091 19 R HA -0.155 4.193 4.340 0.012 0.000 0.238 19 R C 2.245 178.550 176.300 0.008 0.000 1.136 19 R CA 1.109 57.217 56.100 0.013 0.000 0.959 19 R CB -0.153 30.157 30.300 0.016 0.000 0.856 19 R HN 0.169 nan 8.270 nan 0.000 0.437 20 L N 0.334 121.556 121.223 -0.001 0.000 2.072 20 L HA -0.137 4.210 4.340 0.012 0.000 0.205 20 L C 2.313 179.166 176.870 -0.028 0.000 1.079 20 L CA 0.954 55.789 54.840 -0.009 0.000 0.752 20 L CB -0.219 41.820 42.059 -0.032 0.000 0.906 20 L HN 0.235 nan 8.230 nan 0.000 0.436 21 L N -0.627 120.571 121.223 -0.042 0.000 2.313 21 L HA -0.103 4.244 4.340 0.012 0.000 0.214 21 L C 1.784 178.644 176.870 -0.016 0.000 1.119 21 L CA 0.475 55.289 54.840 -0.042 0.000 0.809 21 L CB -0.120 41.903 42.059 -0.059 0.000 0.933 21 L HN 0.248 nan 8.230 nan 0.000 0.449 22 L N 0.126 121.346 121.223 -0.004 0.000 2.682 22 L HA 0.026 4.373 4.340 0.012 0.000 0.240 22 L C 0.773 177.651 176.870 0.013 0.000 1.178 22 L CA -0.186 54.660 54.840 0.010 0.000 0.970 22 L CB -0.735 41.332 42.059 0.014 0.000 1.179 22 L HN 0.256 nan 8.230 nan 0.000 0.435 23 N N 0.978 119.681 118.700 0.004 0.000 2.470 23 N HA 0.070 4.817 4.740 0.012 0.000 0.268 23 N C 1.036 176.546 175.510 -0.000 0.000 1.136 23 N CA 0.425 53.476 53.050 0.003 0.000 0.961 23 N CB 1.817 40.304 38.487 -0.001 0.000 1.067 23 N HN 0.155 nan 8.380 nan 0.000 0.468 24 A N 4.149 126.969 122.820 0.001 0.000 2.084 24 A HA -0.162 4.165 4.320 0.012 0.000 0.221 24 A C 1.663 179.223 177.584 -0.039 0.000 1.161 24 A CA 1.402 53.433 52.037 -0.010 0.000 0.653 24 A CB -0.258 18.738 19.000 -0.007 0.000 0.802 24 A HN 0.871 nan 8.150 nan 0.000 0.457 25 E N 0.149 120.331 120.200 -0.031 0.000 2.358 25 E HA -0.044 4.314 4.350 0.012 0.000 0.195 25 E C -0.319 176.253 176.600 -0.046 0.000 1.010 25 E CA -0.210 56.166 56.400 -0.040 0.000 0.856 25 E CB -0.080 29.605 29.700 -0.025 0.000 0.795 25 E HN 0.492 nan 8.360 nan 0.000 0.504 26 N N 2.809 121.485 118.700 -0.039 0.000 2.442 26 N HA 0.083 4.831 4.740 0.012 0.000 0.265 26 N C -2.160 173.312 175.510 -0.064 0.000 1.138 26 N CA -0.894 52.132 53.050 -0.039 0.000 0.956 26 N CB 0.580 39.052 38.487 -0.026 0.000 1.067 26 N HN 0.057 nan 8.380 nan 0.000 0.474 27 P HA 0.245 nan 4.420 nan 0.000 0.279 27 P C -0.254 176.968 177.300 -0.129 0.000 1.276 27 P CA -0.518 62.516 63.100 -0.109 0.000 0.801 27 P CB 1.231 32.878 31.700 -0.088 0.000 1.127 28 R N -0.614 119.754 120.500 -0.220 0.000 2.640 28 R HA 0.322 4.669 4.340 0.012 0.000 0.270 28 R C 1.299 177.306 176.300 -0.487 0.000 1.024 28 R CA 1.129 56.990 56.100 -0.398 0.000 1.085 28 R CB -0.723 29.152 30.300 -0.708 0.000 0.963 28 R HN 0.902 nan 8.270 nan 0.000 0.426 29 G N 1.539 110.190 108.800 -0.248 0.000 2.176 29 G HA2 -0.285 3.683 3.960 0.012 0.000 0.253 29 G HA3 -0.285 3.683 3.960 0.012 0.000 0.253 29 G C 0.228 175.223 174.900 0.158 0.000 0.979 29 G CA 0.225 45.346 45.100 0.035 0.000 0.641 29 G HN 0.601 nan 8.290 nan 0.000 0.530 30 T N 1.300 115.904 114.554 0.083 0.000 2.928 30 T HA 0.498 4.855 4.350 0.012 0.000 0.305 30 T C 0.008 174.807 174.700 0.165 0.000 1.035 30 T CA 1.124 63.283 62.100 0.099 0.000 1.145 30 T CB 0.417 69.288 68.868 0.005 0.000 0.963 30 T HN 1.163 nan 8.240 nan 0.000 0.545 31 F N 2.118 122.050 119.950 -0.030 0.000 2.715 31 F HA 0.817 5.350 4.527 0.010 0.000 0.318 31 F C -1.974 173.790 175.800 -0.060 0.000 1.141 31 F CA -1.754 56.217 58.000 -0.048 0.000 0.950 31 F CB 1.140 40.117 39.000 -0.038 0.000 1.374 31 F HN 0.496 nan 8.300 nan 0.000 0.477 32 L N -0.209 120.979 121.223 -0.057 0.000 2.671 32 L HA 0.891 5.238 4.340 0.012 0.000 0.259 32 L C -2.006 174.981 176.870 0.195 0.000 1.021 32 L CA -1.107 53.646 54.840 -0.145 0.000 0.871 32 L CB 1.535 43.147 42.059 -0.746 0.000 1.472 32 L HN 0.627 nan 8.230 nan 0.000 0.410 33 V N 1.164 121.285 119.914 0.345 0.000 2.555 33 V HA 0.907 5.035 4.120 0.012 0.000 0.302 33 V C -0.213 176.021 176.094 0.234 0.000 1.038 33 V CA -0.360 62.182 62.300 0.404 0.000 0.887 33 V CB 1.724 33.933 31.823 0.644 0.000 0.991 33 V HN 1.048 nan 8.190 nan 0.000 0.434 34 R N 2.149 122.787 120.500 0.229 0.000 2.795 34 R HA 0.672 5.019 4.340 0.012 0.000 0.268 34 R C -1.007 175.486 176.300 0.321 0.000 1.041 34 R CA -1.045 55.110 56.100 0.092 0.000 0.927 34 R CB 1.856 32.185 30.300 0.048 0.000 1.235 34 R HN 0.532 nan 8.270 nan 0.000 0.463 35 E N 0.945 121.299 120.200 0.256 0.000 2.390 35 E HA 0.072 4.430 4.350 0.012 0.000 0.261 35 E C -0.412 176.260 176.600 0.120 0.000 1.076 35 E CA -0.242 56.306 56.400 0.246 0.000 0.905 35 E CB 1.156 30.953 29.700 0.161 0.000 0.984 35 E HN 0.468 nan 8.360 nan 0.000 0.427 36 S N 1.356 117.089 115.700 0.054 0.000 2.576 36 S HA -0.026 4.451 4.470 0.012 0.000 0.276 36 S C 0.871 175.470 174.600 -0.002 0.000 1.339 36 S CA -0.196 58.015 58.200 0.018 0.000 1.039 36 S CB 0.748 63.938 63.200 -0.016 0.000 0.902 36 S HN 0.509 nan 8.310 nan 0.000 0.516 37 E N 1.546 121.736 120.200 -0.017 0.000 2.072 37 E HA -0.085 4.272 4.350 0.012 0.000 0.191 37 E C 1.601 178.189 176.600 -0.020 0.000 0.985 37 E CA 1.634 58.022 56.400 -0.019 0.000 0.801 37 E CB -0.013 29.666 29.700 -0.035 0.000 0.750 37 E HN 0.929 nan 8.360 nan 0.000 0.452 38 T N -3.022 111.517 114.554 -0.025 0.000 2.975 38 T HA 0.093 4.450 4.350 0.012 0.000 0.257 38 T C 0.678 175.363 174.700 -0.026 0.000 1.003 38 T CA -0.294 61.792 62.100 -0.023 0.000 0.932 38 T CB 0.573 69.428 68.868 -0.022 0.000 1.087 38 T HN -0.206 nan 8.240 nan 0.000 0.512 39 T N 3.258 117.792 114.554 -0.033 0.000 2.832 39 T HA 0.422 4.779 4.350 0.012 0.000 0.313 39 T C -0.231 174.430 174.700 -0.065 0.000 1.035 39 T CA -0.591 61.484 62.100 -0.042 0.000 0.950 39 T CB 1.122 69.966 68.868 -0.039 0.000 0.984 39 T HN 0.358 nan 8.240 nan 0.000 0.486 40 K N 2.389 122.756 120.400 -0.055 0.000 2.511 40 K HA 0.275 4.603 4.320 0.012 0.000 0.280 40 K C 1.412 177.954 176.600 -0.098 0.000 1.008 40 K CA 1.309 57.558 56.287 -0.063 0.000 1.050 40 K CB -0.352 32.124 32.500 -0.040 0.000 0.889 40 K HN 0.724 nan 8.250 nan 0.000 0.484 41 G N 1.713 110.430 108.800 -0.139 0.000 2.184 41 G HA2 -0.275 3.692 3.960 0.012 0.000 0.264 41 G HA3 -0.275 3.692 3.960 0.012 0.000 0.264 41 G C 0.106 174.802 174.900 -0.339 0.000 0.975 41 G CA 0.241 45.224 45.100 -0.196 0.000 0.642 41 G HN 0.974 nan 8.290 nan 0.000 0.536 42 A N -0.888 121.733 122.820 -0.331 0.000 2.311 42 A HA 0.924 5.252 4.320 0.012 0.000 0.334 42 A C -0.495 176.831 177.584 -0.431 0.000 1.139 42 A CA -0.683 51.164 52.037 -0.317 0.000 0.830 42 A CB 1.111 20.036 19.000 -0.124 0.000 1.234 42 A HN 0.648 nan 8.150 nan 0.000 0.483 43 Y N -1.395 118.987 120.300 0.136 0.000 2.659 43 Y HA 0.595 5.153 4.550 0.013 0.000 0.333 43 Y C 0.088 176.081 175.900 0.155 0.000 1.064 43 Y CA -0.718 57.498 58.100 0.193 0.000 1.141 43 Y CB 2.074 40.706 38.460 0.287 0.000 1.316 43 Y HN 0.657 nan 8.280 nan 0.000 0.509 44 C N 1.995 121.505 119.300 0.350 0.000 2.482 44 C HA 0.498 4.966 4.460 0.012 0.000 0.317 44 C C -0.970 174.182 174.990 0.270 0.000 1.197 44 C CA -0.838 58.329 59.018 0.249 0.000 1.432 44 C CB 0.923 28.765 27.740 0.170 0.000 2.062 44 C HN 0.609 nan 8.230 nan 0.000 0.471 45 L N 3.821 125.196 121.223 0.254 0.000 2.255 45 L HA 0.522 4.870 4.340 0.012 0.000 0.289 45 L C -0.012 176.997 176.870 0.232 0.000 1.046 45 L CA 0.773 55.755 54.840 0.238 0.000 0.816 45 L CB 0.728 42.889 42.059 0.171 0.000 1.197 45 L HN 0.697 nan 8.230 nan 0.000 0.427 46 S N 4.184 119.991 115.700 0.179 0.000 2.442 46 S HA 0.769 5.247 4.470 0.012 0.000 0.297 46 S C -0.604 174.023 174.600 0.045 0.000 1.131 46 S CA -0.576 57.654 58.200 0.050 0.000 1.092 46 S CB 1.411 64.666 63.200 0.093 0.000 0.998 46 S HN 0.442 nan 8.310 nan 0.000 0.478 47 V N 2.766 122.669 119.914 -0.018 0.000 2.709 47 V HA 0.568 4.695 4.120 0.012 0.000 0.308 47 V C 0.114 176.206 176.094 -0.003 0.000 1.062 47 V CA -1.017 61.327 62.300 0.073 0.000 0.901 47 V CB 2.079 34.015 31.823 0.187 0.000 1.003 47 V HN 0.921 nan 8.190 nan 0.000 0.425 48 S N 2.092 117.803 115.700 0.018 0.000 2.586 48 S HA 0.705 5.183 4.470 0.012 0.000 0.274 48 S C -0.772 173.837 174.600 0.014 0.000 1.281 48 S CA -0.370 57.828 58.200 -0.003 0.000 1.035 48 S CB 1.830 65.027 63.200 -0.005 0.000 0.962 48 S HN 0.808 nan 8.310 nan 0.000 0.512 49 D N -0.208 120.210 120.400 0.030 0.000 2.559 49 D HA 0.692 5.339 4.640 0.012 0.000 0.250 49 D C -1.804 174.572 176.300 0.125 0.000 1.135 49 D CA -0.631 53.404 54.000 0.059 0.000 0.955 49 D CB 1.830 42.666 40.800 0.059 0.000 1.442 49 D HN 0.518 nan 8.370 nan 0.000 0.471 50 F N 1.371 121.306 119.950 -0.025 0.000 2.615 50 F HA 0.455 4.989 4.527 0.012 0.000 0.312 50 F C -1.939 173.862 175.800 0.002 0.000 1.119 50 F CA -0.549 57.440 58.000 -0.018 0.000 0.979 50 F CB 1.494 40.474 39.000 -0.033 0.000 1.266 50 F HN 0.338 nan 8.300 nan 0.000 0.444 51 D N 2.776 122.642 120.400 -0.891 0.000 2.599 51 D HA 0.273 4.920 4.640 0.012 0.000 0.252 51 D C -0.559 175.258 176.300 -0.805 0.000 1.232 51 D CA -0.706 52.943 54.000 -0.585 0.000 0.819 51 D CB 0.793 41.468 40.800 -0.208 0.000 1.401 51 D HN 0.279 nan 8.370 nan 0.000 0.429 52 N N 0.144 118.617 118.700 -0.378 0.000 2.289 52 N HA -0.068 4.679 4.740 0.012 0.000 0.184 52 N C 1.589 176.980 175.510 -0.199 0.000 1.016 52 N CA 1.502 54.413 53.050 -0.233 0.000 0.872 52 N CB -0.456 37.999 38.487 -0.053 0.000 0.973 52 N HN 0.596 nan 8.380 nan 0.000 0.433 53 A N 1.605 124.317 122.820 -0.180 0.000 1.825 53 A HA -0.091 4.236 4.320 0.012 0.000 0.214 53 A C 2.064 179.564 177.584 -0.140 0.000 1.206 53 A CA 1.404 53.367 52.037 -0.124 0.000 0.609 53 A CB -0.307 18.637 19.000 -0.093 0.000 0.851 53 A HN 0.214 nan 8.150 nan 0.000 0.445 54 K N -1.299 118.994 120.400 -0.179 0.000 2.314 54 K HA 0.300 4.627 4.320 0.012 0.000 0.198 54 K C 1.176 177.656 176.600 -0.200 0.000 1.045 54 K CA 0.441 56.635 56.287 -0.155 0.000 0.988 54 K CB -0.112 32.312 32.500 -0.127 0.000 0.783 54 K HN 0.724 nan 8.250 nan 0.000 0.484 55 G N 1.773 110.338 108.800 -0.393 0.000 2.553 55 G HA2 -0.287 3.680 3.960 0.012 0.000 0.242 55 G HA3 -0.287 3.680 3.960 0.012 0.000 0.242 55 G C -0.848 173.883 174.900 -0.281 0.000 1.277 55 G CA -0.404 44.434 45.100 -0.436 0.000 0.910 55 G HN 0.157 nan 8.290 nan 0.000 0.576 56 L N 2.289 123.567 121.223 0.091 0.000 2.360 56 L HA 0.609 4.956 4.340 0.012 0.000 0.276 56 L C 0.569 177.466 176.870 0.045 0.000 1.121 56 L CA 0.572 55.521 54.840 0.181 0.000 0.845 56 L CB -0.021 42.167 42.059 0.214 0.000 1.143 56 L HN 1.166 nan 8.230 nan 0.000 0.452 57 N N 2.664 121.377 118.700 0.022 0.000 2.853 57 N HA 0.763 5.510 4.740 0.012 0.000 0.258 57 N C -1.902 173.589 175.510 -0.032 0.000 1.444 57 N CA -1.052 51.990 53.050 -0.014 0.000 0.837 57 N CB 1.688 40.153 38.487 -0.036 0.000 1.489 57 N HN 0.188 nan 8.380 nan 0.000 0.529 58 V N -0.182 119.689 119.914 -0.072 0.000 2.735 58 V HA 0.575 4.703 4.120 0.012 0.000 0.310 58 V C -0.767 175.157 176.094 -0.284 0.000 1.061 58 V CA -0.747 61.453 62.300 -0.167 0.000 0.913 58 V CB 1.751 33.465 31.823 -0.182 0.000 1.005 58 V HN 0.618 nan 8.190 nan 0.000 0.428 59 K N 2.516 122.689 120.400 -0.379 0.000 2.259 59 K HA 0.631 4.958 4.320 0.012 0.000 0.249 59 K C -1.095 175.012 176.600 -0.822 0.000 0.942 59 K CA -0.687 55.299 56.287 -0.501 0.000 0.816 59 K CB 1.890 34.182 32.500 -0.346 0.000 1.155 59 K HN 0.740 nan 8.250 nan 0.000 0.428 60 H N 1.753 120.501 119.070 -0.535 0.000 2.589 60 H HA 0.342 4.905 4.556 0.012 0.000 0.351 60 H C -0.894 174.072 175.328 -0.603 0.000 1.074 60 H CA -0.455 55.355 56.048 -0.397 0.000 1.203 60 H CB 1.245 30.897 29.762 -0.183 0.000 1.558 60 H HN 0.446 nan 8.280 nan 0.000 0.522 61 Y N 0.924 121.281 120.300 0.094 0.000 2.350 61 Y HA 0.202 4.759 4.550 0.012 0.000 0.338 61 Y C 0.504 176.444 175.900 0.066 0.000 0.961 61 Y CA -0.899 57.227 58.100 0.045 0.000 1.100 61 Y CB 1.967 40.406 38.460 -0.034 0.000 1.179 61 Y HN 0.415 nan 8.280 nan 0.000 0.454 62 K N 3.866 124.378 120.400 0.188 0.000 2.322 62 K HA 0.477 4.805 4.320 0.012 0.000 0.283 62 K C -1.114 175.565 176.600 0.131 0.000 1.042 62 K CA -0.041 56.328 56.287 0.137 0.000 0.958 62 K CB 0.409 32.959 32.500 0.082 0.000 0.984 62 K HN 0.692 nan 8.250 nan 0.000 0.473 63 I N 5.440 126.103 120.570 0.156 0.000 2.339 63 I HA 0.317 4.494 4.170 0.012 0.000 0.290 63 I C 0.087 176.241 176.117 0.062 0.000 0.994 63 I CA -0.992 60.398 61.300 0.150 0.000 1.191 63 I CB 1.347 39.529 38.000 0.303 0.000 1.343 63 I HN 0.483 nan 8.210 nan 0.000 0.458 64 R N 4.347 124.712 120.500 -0.224 0.000 2.486 64 R HA 0.518 4.865 4.340 0.012 0.000 0.286 64 R C -0.525 175.556 176.300 -0.364 0.000 0.999 64 R CA -1.037 54.837 56.100 -0.376 0.000 0.993 64 R CB 1.487 31.364 30.300 -0.705 0.000 1.084 64 R HN 0.376 nan 8.270 nan 0.000 0.487 65 K N 2.353 122.590 120.400 -0.273 0.000 2.502 65 K HA 0.355 4.682 4.320 0.012 0.000 0.254 65 K C -1.058 175.392 176.600 -0.250 0.000 0.947 65 K CA -0.319 55.723 56.287 -0.409 0.000 0.834 65 K CB 0.769 33.021 32.500 -0.412 0.000 1.112 65 K HN 0.477 nan 8.250 nan 0.000 0.427 66 L N 3.413 124.530 121.223 -0.177 0.000 2.399 66 L HA 0.284 4.632 4.340 0.012 0.000 0.266 66 L C 0.851 177.669 176.870 -0.087 0.000 1.114 66 L CA -0.533 54.274 54.840 -0.056 0.000 0.804 66 L CB 0.964 43.049 42.059 0.044 0.000 1.146 66 L HN 0.757 nan 8.230 nan 0.000 0.451 67 D N 0.090 120.463 120.400 -0.046 0.000 2.269 67 D HA -0.097 4.550 4.640 0.012 0.000 0.208 67 D C 1.714 177.999 176.300 -0.025 0.000 0.963 67 D CA 1.097 55.075 54.000 -0.037 0.000 0.864 67 D CB 0.266 41.054 40.800 -0.020 0.000 0.936 67 D HN 0.558 nan 8.370 nan 0.000 0.505 68 S N -0.362 115.328 115.700 -0.017 0.000 2.547 68 S HA 0.113 4.590 4.470 0.012 0.000 0.235 68 S C 1.829 176.426 174.600 -0.005 0.000 0.980 68 S CA 0.725 58.922 58.200 -0.006 0.000 0.941 68 S CB 0.513 63.712 63.200 -0.001 0.000 0.763 68 S HN 0.495 nan 8.310 nan 0.000 0.532 69 G N 0.665 109.448 108.800 -0.027 0.000 2.391 69 G HA2 -0.101 3.866 3.960 0.012 0.000 0.204 69 G HA3 -0.101 3.866 3.960 0.012 0.000 0.204 69 G C 0.281 175.165 174.900 -0.026 0.000 1.012 69 G CA -0.419 44.670 45.100 -0.019 0.000 0.651 69 G HN 0.839 nan 8.290 nan 0.000 0.494 70 G N 0.064 108.869 108.800 0.008 0.000 2.444 70 G HA2 0.567 4.534 3.960 0.012 0.000 0.268 70 G HA3 0.567 4.534 3.960 0.012 0.000 0.268 70 G C -0.677 174.254 174.900 0.051 0.000 1.203 70 G CA -0.468 44.697 45.100 0.107 0.000 0.835 70 G HN 0.264 nan 8.290 nan 0.000 0.543 71 F N 0.891 120.988 119.950 0.245 0.000 2.443 71 F HA 0.627 5.160 4.527 0.010 0.000 0.335 71 F C -0.036 175.978 175.800 0.356 0.000 1.104 71 F CA -0.308 57.825 58.000 0.222 0.000 1.013 71 F CB 1.962 41.096 39.000 0.223 0.000 1.136 71 F HN 0.628 nan 8.300 nan 0.000 0.470 72 Y N 0.441 120.961 120.300 0.367 0.000 2.662 72 Y HA 0.561 5.117 4.550 0.011 0.000 0.334 72 Y C -0.875 175.172 175.900 0.245 0.000 1.185 72 Y CA -1.414 56.871 58.100 0.309 0.000 1.074 72 Y CB 0.532 39.081 38.460 0.148 0.000 1.330 72 Y HN 0.415 nan 8.280 nan 0.000 0.458 73 I N 0.336 121.153 120.570 0.412 0.000 2.947 73 I HA 0.061 4.239 4.170 0.012 0.000 0.263 73 I C 0.710 177.057 176.117 0.384 0.000 1.130 73 I CA 0.829 62.281 61.300 0.253 0.000 1.448 73 I CB 0.626 38.677 38.000 0.085 0.000 1.222 73 I HN 0.748 nan 8.210 nan 0.000 0.453 74 T N -0.206 114.578 114.554 0.383 0.000 2.794 74 T HA 0.171 4.529 4.350 0.012 0.000 0.280 74 T C 1.182 175.926 174.700 0.073 0.000 0.987 74 T CA -0.234 62.011 62.100 0.241 0.000 0.993 74 T CB 1.342 70.288 68.868 0.131 0.000 0.939 74 T HN 0.275 nan 8.240 nan 0.000 0.449 75 S N 5.018 120.586 115.700 -0.220 0.000 2.440 75 S HA -0.093 4.384 4.470 0.012 0.000 0.238 75 S C 1.811 176.153 174.600 -0.429 0.000 1.010 75 S CA 0.349 58.092 58.200 -0.762 0.000 0.972 75 S CB -0.237 62.639 63.200 -0.540 0.000 0.774 75 S HN 0.708 nan 8.310 nan 0.000 0.501 76 R N 1.285 121.654 120.500 -0.218 0.000 2.235 76 R HA 0.096 4.443 4.340 0.012 0.000 0.213 76 R C 0.086 176.261 176.300 -0.209 0.000 1.059 76 R CA 0.760 56.756 56.100 -0.174 0.000 0.997 76 R CB -0.720 29.522 30.300 -0.098 0.000 0.884 76 R HN 0.423 nan 8.270 nan 0.000 0.462 77 T N 1.933 116.357 114.554 -0.215 0.000 3.068 77 T HA 0.291 4.649 4.350 0.012 0.000 0.364 77 T C -0.333 174.106 174.700 -0.436 0.000 1.161 77 T CA -0.464 61.427 62.100 -0.348 0.000 1.155 77 T CB 1.582 70.315 68.868 -0.225 0.000 1.060 77 T HN 0.020 nan 8.240 nan 0.000 0.513 78 Q N 1.808 121.253 119.800 -0.593 0.000 2.248 78 Q HA 0.763 5.110 4.340 0.012 0.000 0.263 78 Q C -1.109 174.334 176.000 -0.927 0.000 1.007 78 Q CA -0.890 54.649 55.803 -0.441 0.000 0.877 78 Q CB 1.987 30.623 28.738 -0.171 0.000 1.315 78 Q HN 0.483 nan 8.270 nan 0.000 0.454 79 F N -0.014 120.007 119.950 0.119 0.000 2.588 79 F HA 0.329 4.861 4.527 0.009 0.000 0.314 79 F C 0.904 176.830 175.800 0.209 0.000 1.069 79 F CA -0.968 57.091 58.000 0.099 0.000 0.931 79 F CB 1.294 40.330 39.000 0.060 0.000 1.260 79 F HN 0.406 nan 8.300 nan 0.000 0.465 80 N N 0.237 119.122 118.700 0.308 0.000 2.494 80 N HA -0.014 4.734 4.740 0.012 0.000 0.182 80 N C -0.201 175.517 175.510 0.347 0.000 1.076 80 N CA 0.519 53.734 53.050 0.275 0.000 0.908 80 N CB 0.138 38.724 38.487 0.164 0.000 0.967 80 N HN 0.596 nan 8.380 nan 0.000 0.449 81 S N -1.510 114.343 115.700 0.254 0.000 2.588 81 S HA 0.297 4.775 4.470 0.012 0.000 0.269 81 S C 0.395 174.710 174.600 -0.475 0.000 1.157 81 S CA -0.786 57.343 58.200 -0.117 0.000 0.824 81 S CB 1.128 64.301 63.200 -0.046 0.000 1.126 81 S HN -0.125 nan 8.310 nan 0.000 0.464 82 L N 1.343 121.961 121.223 -1.010 0.000 2.093 82 L HA 0.063 4.410 4.340 0.012 0.000 0.208 82 L C 2.488 179.219 176.870 -0.232 0.000 1.085 82 L CA 2.043 56.475 54.840 -0.679 0.000 0.755 82 L CB -1.324 40.355 42.059 -0.633 0.000 0.904 82 L HN 0.878 nan 8.230 nan 0.000 0.435 83 Q N -0.808 118.958 119.800 -0.058 0.000 2.096 83 Q HA -0.240 4.107 4.340 0.012 0.000 0.204 83 Q C 2.265 178.223 176.000 -0.070 0.000 0.982 83 Q CA 2.012 57.873 55.803 0.096 0.000 0.850 83 Q CB -0.310 28.513 28.738 0.143 0.000 0.901 83 Q HN 0.575 nan 8.270 nan 0.000 0.422 84 Q N -0.157 119.592 119.800 -0.084 0.000 2.167 84 Q HA -0.081 4.266 4.340 0.012 0.000 0.202 84 Q C 2.064 177.786 176.000 -0.464 0.000 0.970 84 Q CA 0.911 56.652 55.803 -0.102 0.000 0.855 84 Q CB -0.134 28.662 28.738 0.097 0.000 0.911 84 Q HN 0.396 nan 8.270 nan 0.000 0.438 85 L N -0.083 120.784 121.223 -0.594 0.000 2.017 85 L HA -0.174 4.174 4.340 0.012 0.000 0.208 85 L C 2.098 178.640 176.870 -0.548 0.000 1.073 85 L CA 0.956 55.197 54.840 -0.998 0.000 0.745 85 L CB -0.144 41.715 42.059 -0.334 0.000 0.894 85 L HN 0.037 nan 8.230 nan 0.000 0.432 86 V N 0.298 119.942 119.914 -0.451 0.000 2.343 86 V HA -0.289 3.838 4.120 0.012 0.000 0.247 86 V C 2.823 178.684 176.094 -0.388 0.000 1.051 86 V CA 1.693 63.680 62.300 -0.522 0.000 1.036 86 V CB -0.969 30.319 31.823 -0.893 0.000 0.654 86 V HN 0.618 nan 8.190 nan 0.000 0.451 87 A N -1.029 121.622 122.820 -0.283 0.000 1.933 87 A HA -0.277 4.050 4.320 0.012 0.000 0.218 87 A C 2.147 179.631 177.584 -0.166 0.000 1.175 87 A CA 2.118 54.052 52.037 -0.173 0.000 0.628 87 A CB -0.762 18.189 19.000 -0.082 0.000 0.814 87 A HN 0.668 nan 8.150 nan 0.000 0.444 88 Y N -0.916 119.150 120.300 -0.391 0.000 2.145 88 Y HA -0.254 4.303 4.550 0.011 0.000 0.286 88 Y C 1.993 177.701 175.900 -0.319 0.000 1.145 88 Y CA 2.024 59.904 58.100 -0.367 0.000 1.148 88 Y CB -0.438 37.600 38.460 -0.703 0.000 0.981 88 Y HN 0.376 nan 8.280 nan 0.000 0.507 89 Y N -0.497 119.726 120.300 -0.129 0.000 2.632 89 Y HA -0.092 4.465 4.550 0.012 0.000 0.301 89 Y C 2.310 178.037 175.900 -0.288 0.000 1.172 89 Y CA 0.839 58.820 58.100 -0.198 0.000 1.328 89 Y CB -0.076 38.264 38.460 -0.200 0.000 1.016 89 Y HN 0.085 nan 8.280 nan 0.000 0.529 90 S N -0.790 114.790 115.700 -0.201 0.000 2.527 90 S HA -0.018 4.459 4.470 0.012 0.000 0.222 90 S C 1.742 176.228 174.600 -0.191 0.000 0.985 90 S CA 0.534 58.617 58.200 -0.196 0.000 0.921 90 S CB 0.108 63.200 63.200 -0.180 0.000 0.772 90 S HN 0.296 nan 8.310 nan 0.000 0.529 91 K N 0.381 120.619 120.400 -0.271 0.000 2.387 91 K HA 0.220 4.548 4.320 0.012 0.000 0.197 91 K C -0.009 176.244 176.600 -0.577 0.000 1.127 91 K CA 0.492 56.540 56.287 -0.398 0.000 0.950 91 K CB 0.273 32.501 32.500 -0.453 0.000 1.017 91 K HN 0.403 nan 8.250 nan 0.000 0.519 92 H N -0.492 118.310 119.070 -0.447 0.000 2.505 92 H HA 0.357 4.920 4.556 0.011 0.000 0.338 92 H C 0.489 175.721 175.328 -0.161 0.000 1.057 92 H CA -0.178 55.647 56.048 -0.370 0.000 1.202 92 H CB 2.212 31.598 29.762 -0.626 0.000 1.466 92 H HN -0.006 nan 8.280 nan 0.000 0.499 93 A N 3.044 125.851 122.820 -0.022 0.000 1.897 93 A HA -0.112 4.216 4.320 0.012 0.000 0.215 93 A C 0.780 178.420 177.584 0.094 0.000 1.181 93 A CA 1.174 53.205 52.037 -0.011 0.000 0.620 93 A CB -0.047 18.895 19.000 -0.097 0.000 0.821 93 A HN 0.903 nan 8.150 nan 0.000 0.443 94 D N -2.156 118.315 120.400 0.119 0.000 3.771 94 D HA -0.218 4.430 4.640 0.012 0.000 0.145 94 D C 1.198 177.549 176.300 0.085 0.000 0.892 94 D CA 2.298 56.391 54.000 0.155 0.000 1.080 94 D CB -1.485 39.508 40.800 0.320 0.000 0.498 94 D HN 0.533 nan 8.370 nan 0.000 0.499 95 G N 0.117 108.961 108.800 0.072 0.000 3.088 95 G HA2 0.403 4.371 3.960 0.012 0.000 0.217 95 G HA3 0.403 4.371 3.960 0.012 0.000 0.217 95 G C 0.696 175.557 174.900 -0.065 0.000 1.159 95 G CA -0.093 45.017 45.100 0.017 0.000 0.760 95 G HN 0.291 nan 8.290 nan 0.000 0.550 96 L N 0.417 121.536 121.223 -0.174 0.000 2.466 96 L HA 0.109 4.457 4.340 0.012 0.000 0.257 96 L C 2.368 179.217 176.870 -0.035 0.000 1.189 96 L CA -0.872 53.770 54.840 -0.331 0.000 0.813 96 L CB 0.933 42.694 42.059 -0.495 0.000 1.118 96 L HN 0.274 nan 8.230 nan 0.000 0.471 97 C N -1.514 117.860 119.300 0.123 0.000 2.419 97 C HA -0.004 4.463 4.460 0.012 0.000 0.283 97 C C 0.881 175.973 174.990 0.170 0.000 1.373 97 C CA 0.198 59.313 59.018 0.162 0.000 1.781 97 C CB -1.237 26.623 27.740 0.201 0.000 1.886 97 C HN 0.833 nan 8.230 nan 0.000 0.520 98 H N 0.399 119.477 119.070 0.015 0.000 3.024 98 H HA 0.324 4.888 4.556 0.012 0.000 0.324 98 H C -0.830 174.480 175.328 -0.030 0.000 1.347 98 H CA -0.457 55.594 56.048 0.006 0.000 1.182 98 H CB 1.351 31.131 29.762 0.031 0.000 1.889 98 H HN 0.472 nan 8.280 nan 0.000 0.528 99 R N 3.014 123.377 120.500 -0.227 0.000 2.694 99 R HA 0.285 4.633 4.340 0.012 0.000 0.268 99 R C -0.355 175.987 176.300 0.070 0.000 1.061 99 R CA -0.498 55.551 56.100 -0.085 0.000 1.133 99 R CB 0.529 30.731 30.300 -0.163 0.000 1.020 99 R HN 0.264 nan 8.270 nan 0.000 0.475 100 L N 2.869 124.033 121.223 -0.098 0.000 2.455 100 L HA 0.062 4.409 4.340 0.012 0.000 0.272 100 L C 1.339 178.202 176.870 -0.012 0.000 1.174 100 L CA 0.057 54.771 54.840 -0.210 0.000 0.869 100 L CB 1.013 42.563 42.059 -0.848 0.000 1.130 100 L HN 1.051 nan 8.230 nan 0.000 0.474 101 T N -2.308 112.353 114.554 0.177 0.000 3.238 101 T HA 0.123 4.480 4.350 0.012 0.000 0.242 101 T C 0.664 175.507 174.700 0.237 0.000 0.980 101 T CA 0.497 62.703 62.100 0.177 0.000 1.235 101 T CB 0.571 69.520 68.868 0.135 0.000 1.069 101 T HN 0.612 nan 8.240 nan 0.000 0.407 102 T N 0.649 115.360 114.554 0.261 0.000 2.900 102 T HA 0.671 5.028 4.350 0.012 0.000 0.295 102 T C -0.622 174.089 174.700 0.017 0.000 1.044 102 T CA -0.745 61.452 62.100 0.161 0.000 0.995 102 T CB 1.833 70.745 68.868 0.073 0.000 1.072 102 T HN 0.211 nan 8.240 nan 0.000 0.473 103 V N 2.284 122.137 119.914 -0.102 0.000 2.655 103 V HA 0.149 4.276 4.120 0.012 0.000 0.300 103 V C 1.499 177.500 176.094 -0.156 0.000 1.044 103 V CA -0.787 61.313 62.300 -0.332 0.000 1.095 103 V CB 0.406 32.174 31.823 -0.091 0.000 0.952 103 V HN 1.217 nan 8.190 nan 0.000 0.485 104 C N 8.528 127.700 119.300 -0.213 0.000 2.633 104 C HA 0.245 4.712 4.460 0.012 0.000 0.415 104 C C -1.179 173.862 174.990 0.084 0.000 1.393 104 C CA -0.973 57.987 59.018 -0.097 0.000 1.700 104 C CB -0.400 27.190 27.740 -0.250 0.000 2.541 104 C HN 0.826 nan 8.230 nan 0.000 0.603 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.153 63.100 0.088 0.000 0.800 105 P CB 0.000 31.724 31.700 0.039 0.000 0.726