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 1s3p_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMTDLLSAED IKKAIGAFTA ADSFDHKKFF QMVGLKKKSA DDVKKVFHIL DATA SEQUENCE DKDKDGFIDE DELGSILKGF SSDARDLSAK ETKTLMAAGD KDGDGKIGVE DATA SEQUENCE EFSTLVAES 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 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 M N 2.290 121.882 119.600 -0.013 0.000 2.213 2 M HA -0.008 4.478 4.480 0.010 0.000 0.263 2 M C 1.968 178.297 176.300 0.049 0.000 1.062 2 M CA 2.640 57.936 55.300 -0.006 0.000 1.105 2 M CB -1.092 31.497 32.600 -0.018 0.000 1.385 2 M HN 1.017 nan 8.290 nan 0.000 0.417 3 T N -3.172 111.413 114.554 0.052 0.000 3.163 3 T HA -0.026 4.330 4.350 0.010 0.000 0.260 3 T C 1.033 175.760 174.700 0.044 0.000 1.156 3 T CA 0.904 63.039 62.100 0.058 0.000 1.072 3 T CB -0.567 68.332 68.868 0.053 0.000 0.937 3 T HN 0.304 nan 8.240 nan 0.000 0.528 4 D N 0.468 120.889 120.400 0.035 0.000 2.349 4 D HA 0.245 4.891 4.640 0.010 0.000 0.215 4 D C 1.514 177.835 176.300 0.035 0.000 1.016 4 D CA 0.336 54.354 54.000 0.029 0.000 0.870 4 D CB 0.389 41.202 40.800 0.021 0.000 0.917 4 D HN 0.442 nan 8.370 nan 0.000 0.524 5 L N -1.154 120.097 121.223 0.046 0.000 2.730 5 L HA 0.272 4.618 4.340 0.010 0.000 0.236 5 L C 0.352 177.268 176.870 0.077 0.000 1.061 5 L CA 0.242 55.116 54.840 0.057 0.000 0.898 5 L CB 0.794 42.888 42.059 0.058 0.000 1.270 5 L HN -0.187 nan 8.230 nan 0.000 0.500 6 L N -0.695 120.585 121.223 0.094 0.000 2.371 6 L HA 0.450 4.796 4.340 0.010 0.000 0.262 6 L C 0.036 176.958 176.870 0.086 0.000 1.006 6 L CA -0.718 54.185 54.840 0.106 0.000 0.818 6 L CB 2.207 44.370 42.059 0.173 0.000 1.354 6 L HN -0.020 nan 8.230 nan 0.000 0.415 7 S N 0.415 116.156 115.700 0.067 0.000 2.585 7 S HA 0.352 4.828 4.470 0.010 0.000 0.273 7 S C 0.994 175.633 174.600 0.066 0.000 1.339 7 S CA 0.008 58.241 58.200 0.055 0.000 1.028 7 S CB 1.634 64.857 63.200 0.038 0.000 0.906 7 S HN 0.741 nan 8.310 nan 0.000 0.528 8 A N 1.451 124.306 122.820 0.059 0.000 1.969 8 A HA -0.061 4.264 4.320 0.010 0.000 0.218 8 A C 2.109 179.726 177.584 0.055 0.000 1.169 8 A CA 1.494 53.570 52.037 0.065 0.000 0.635 8 A CB -1.049 17.983 19.000 0.053 0.000 0.810 8 A HN 1.043 nan 8.150 nan 0.000 0.445 9 E N 0.023 120.248 120.200 0.040 0.000 2.058 9 E HA -0.260 4.096 4.350 0.010 0.000 0.194 9 E C 1.123 177.738 176.600 0.026 0.000 0.997 9 E CA 1.607 58.024 56.400 0.029 0.000 0.801 9 E CB -0.165 29.547 29.700 0.020 0.000 0.746 9 E HN 0.518 nan 8.360 nan 0.000 0.450 10 D N 0.257 120.672 120.400 0.024 0.000 2.183 10 D HA -0.082 4.564 4.640 0.010 0.000 0.203 10 D C 2.063 178.365 176.300 0.003 0.000 0.969 10 D CA 0.752 54.754 54.000 0.003 0.000 0.842 10 D CB -0.095 40.703 40.800 -0.003 0.000 0.957 10 D HN 0.332 nan 8.370 nan 0.000 0.484 11 I N 0.921 121.522 120.570 0.052 0.000 2.202 11 I HA -0.245 3.931 4.170 0.010 0.000 0.242 11 I C 2.210 178.392 176.117 0.108 0.000 1.091 11 I CA 1.116 62.475 61.300 0.099 0.000 1.368 11 I CB -0.107 38.000 38.000 0.178 0.000 1.058 11 I HN -0.085 nan 8.210 nan 0.000 0.410 12 K N 0.645 121.097 120.400 0.087 0.000 2.097 12 K HA -0.240 4.086 4.320 0.010 0.000 0.206 12 K C 2.142 178.781 176.600 0.065 0.000 1.049 12 K CA 1.350 57.685 56.287 0.081 0.000 0.933 12 K CB -0.156 32.379 32.500 0.058 0.000 0.717 12 K HN 0.039 nan 8.250 nan 0.000 0.442 13 K N 1.355 121.778 120.400 0.037 0.000 2.025 13 K HA -0.062 4.264 4.320 0.010 0.000 0.207 13 K C 1.912 178.525 176.600 0.021 0.000 1.049 13 K CA 1.464 57.757 56.287 0.011 0.000 0.933 13 K CB -0.348 32.146 32.500 -0.010 0.000 0.714 13 K HN 0.107 nan 8.250 nan 0.000 0.438 14 A N 1.035 123.876 122.820 0.035 0.000 1.858 14 A HA -0.102 4.224 4.320 0.010 0.000 0.216 14 A C 2.099 179.929 177.584 0.411 0.000 1.190 14 A CA 1.628 53.734 52.037 0.115 0.000 0.617 14 A CB -0.665 18.188 19.000 -0.244 0.000 0.827 14 A HN 0.303 nan 8.150 nan 0.000 0.443 15 I N 0.279 121.076 120.570 0.377 0.000 2.208 15 I HA -0.205 3.971 4.170 0.010 0.000 0.245 15 I C 2.648 178.906 176.117 0.234 0.000 1.097 15 I CA 1.582 63.112 61.300 0.383 0.000 1.363 15 I CB -1.962 36.200 38.000 0.269 0.000 1.051 15 I HN 0.370 nan 8.210 nan 0.000 0.413 16 G N 0.321 109.194 108.800 0.122 0.000 2.470 16 G HA2 -0.136 3.830 3.960 0.010 0.000 0.220 16 G HA3 -0.136 3.830 3.960 0.010 0.000 0.220 16 G C 1.682 176.548 174.900 -0.056 0.000 1.121 16 G CA 0.804 45.925 45.100 0.035 0.000 0.766 16 G HN 0.509 nan 8.290 nan 0.000 0.553 17 A N -0.342 122.381 122.820 -0.161 0.000 2.169 17 A HA 0.487 4.813 4.320 0.010 0.000 0.212 17 A C 0.761 177.868 177.584 -0.795 0.000 1.153 17 A CA 0.218 51.930 52.037 -0.541 0.000 0.756 17 A CB 0.005 18.510 19.000 -0.826 0.000 0.813 17 A HN 0.262 nan 8.150 nan 0.000 0.471 18 F N -0.268 119.729 119.950 0.078 0.000 2.749 18 F HA 0.166 4.699 4.527 0.009 0.000 0.380 18 F C 1.674 177.509 175.800 0.058 0.000 1.365 18 F CA 0.160 58.206 58.000 0.076 0.000 1.186 18 F CB -0.114 38.967 39.000 0.134 0.000 1.080 18 F HN 0.138 nan 8.300 nan 0.000 0.513 19 T N -2.137 112.492 114.554 0.124 0.000 3.055 19 T HA 0.305 4.661 4.350 0.010 0.000 0.265 19 T C 1.018 175.764 174.700 0.076 0.000 1.111 19 T CA 0.496 62.651 62.100 0.092 0.000 1.118 19 T CB 0.019 68.918 68.868 0.052 0.000 0.909 19 T HN 0.205 nan 8.240 nan 0.000 0.501 20 A N 1.285 124.152 122.820 0.078 0.000 2.316 20 A HA 0.780 5.106 4.320 0.010 0.000 0.284 20 A C 0.706 178.337 177.584 0.078 0.000 1.115 20 A CA -0.433 51.641 52.037 0.063 0.000 0.812 20 A CB 0.078 19.107 19.000 0.049 0.000 1.064 20 A HN 0.731 nan 8.150 nan 0.000 0.489 21 A N 1.767 124.619 122.820 0.054 0.000 2.483 21 A HA 0.430 4.756 4.320 0.010 0.000 0.238 21 A C 0.366 177.987 177.584 0.062 0.000 1.070 21 A CA 0.481 52.547 52.037 0.049 0.000 0.770 21 A CB -0.200 18.818 19.000 0.030 0.000 1.008 21 A HN 1.081 nan 8.150 nan 0.000 0.497 22 D N 0.543 120.983 120.400 0.066 0.000 2.772 22 D HA -0.168 4.478 4.640 0.010 0.000 0.233 22 D C 0.905 177.268 176.300 0.105 0.000 1.143 22 D CA 1.488 55.534 54.000 0.076 0.000 0.700 22 D CB -1.550 39.281 40.800 0.051 0.000 1.076 22 D HN 0.867 nan 8.370 nan 0.000 0.430 23 S N -1.565 114.233 115.700 0.162 0.000 2.526 23 S HA 0.113 4.589 4.470 0.010 0.000 0.220 23 S C 0.476 175.279 174.600 0.339 0.000 1.017 23 S CA -0.563 57.776 58.200 0.232 0.000 0.930 23 S CB 0.291 63.643 63.200 0.254 0.000 0.856 23 S HN 0.174 nan 8.310 nan 0.000 0.497 24 F N 4.122 124.085 119.950 0.021 0.000 2.602 24 F HA 0.309 4.839 4.527 0.004 0.000 0.385 24 F C 0.140 175.785 175.800 -0.260 0.000 1.063 24 F CA -0.223 57.590 58.000 -0.312 0.000 1.233 24 F CB 0.406 39.190 39.000 -0.361 0.000 1.067 24 F HN 0.114 nan 8.300 nan 0.000 0.564 25 D N 5.822 125.448 120.400 -1.290 0.000 2.440 25 D HA 0.062 4.708 4.640 0.010 0.000 0.252 25 D C 1.127 176.650 176.300 -1.295 0.000 1.180 25 D CA -0.264 53.249 54.000 -0.811 0.000 0.894 25 D CB 0.313 40.980 40.800 -0.221 0.000 1.111 25 D HN 0.767 nan 8.370 nan 0.000 0.544 26 H N 3.039 121.461 119.070 -1.080 0.000 2.387 26 H HA -0.061 4.499 4.556 0.007 0.000 0.299 26 H C 0.732 175.818 175.328 -0.405 0.000 1.090 26 H CA 0.771 56.321 56.048 -0.831 0.000 1.332 26 H CB 0.367 30.049 29.762 -0.133 0.000 1.386 26 H HN 0.265 nan 8.280 nan 0.000 0.516 27 K N 0.933 120.996 120.400 -0.562 0.000 2.026 27 K HA -0.110 4.216 4.320 0.010 0.000 0.208 27 K C 2.488 179.023 176.600 -0.108 0.000 1.048 27 K CA 1.247 57.425 56.287 -0.181 0.000 0.929 27 K CB 0.003 32.356 32.500 -0.246 0.000 0.713 27 K HN 0.247 nan 8.250 nan 0.000 0.439 28 K N 0.503 120.803 120.400 -0.167 0.000 2.057 28 K HA -0.159 4.167 4.320 0.010 0.000 0.206 28 K C 2.082 178.691 176.600 0.014 0.000 1.050 28 K CA 1.105 57.378 56.287 -0.024 0.000 0.935 28 K CB -0.150 32.408 32.500 0.096 0.000 0.715 28 K HN 0.008 nan 8.250 nan 0.000 0.439 29 F N 0.874 120.629 119.950 -0.325 0.000 2.102 29 F HA -0.183 4.352 4.527 0.014 0.000 0.298 29 F C 1.614 177.284 175.800 -0.216 0.000 1.105 29 F CA 1.468 59.263 58.000 -0.342 0.000 1.239 29 F CB -0.315 38.176 39.000 -0.847 0.000 0.991 29 F HN -0.038 nan 8.300 nan 0.000 0.474 30 F N 0.504 120.412 119.950 -0.071 0.000 2.234 30 F HA -0.164 4.370 4.527 0.010 0.000 0.299 30 F C 2.653 178.359 175.800 -0.157 0.000 1.087 30 F CA 1.386 59.307 58.000 -0.131 0.000 1.340 30 F CB -1.307 37.707 39.000 0.023 0.000 1.031 30 F HN 0.128 nan 8.300 nan 0.000 0.500 31 Q N 0.487 120.318 119.800 0.052 0.000 2.016 31 Q HA -0.174 4.172 4.340 0.010 0.000 0.200 31 Q C 2.222 178.192 176.000 -0.050 0.000 0.978 31 Q CA 1.548 57.356 55.803 0.008 0.000 0.833 31 Q CB -0.330 28.412 28.738 0.006 0.000 0.895 31 Q HN 0.362 nan 8.270 nan 0.000 0.427 32 M N -0.237 119.308 119.600 -0.092 0.000 2.149 32 M HA -0.141 4.345 4.480 0.010 0.000 0.261 32 M C 2.202 178.406 176.300 -0.159 0.000 1.064 32 M CA 1.024 56.259 55.300 -0.107 0.000 1.102 32 M CB -0.188 32.362 32.600 -0.083 0.000 1.369 32 M HN 0.048 nan 8.290 nan 0.000 0.408 33 V N 0.014 119.745 119.914 -0.305 0.000 3.510 33 V HA 0.036 4.162 4.120 0.010 0.000 0.270 33 V C 1.339 177.383 176.094 -0.083 0.000 1.201 33 V CA 1.492 63.625 62.300 -0.279 0.000 1.166 33 V CB -0.669 30.785 31.823 -0.616 0.000 0.825 33 V HN 0.803 nan 8.190 nan 0.000 0.484 34 G N 0.402 109.171 108.800 -0.052 0.000 2.162 34 G HA2 -0.304 3.662 3.960 0.010 0.000 0.260 34 G HA3 -0.304 3.662 3.960 0.010 0.000 0.260 34 G C 0.804 175.724 174.900 0.034 0.000 0.976 34 G CA 0.589 45.690 45.100 0.001 0.000 0.655 34 G HN 0.887 nan 8.290 nan 0.000 0.533 35 L N -2.553 118.707 121.223 0.061 0.000 2.554 35 L HA 0.446 4.792 4.340 0.010 0.000 0.226 35 L C 2.224 179.101 176.870 0.011 0.000 1.137 35 L CA 0.938 55.821 54.840 0.072 0.000 0.863 35 L CB -0.280 41.867 42.059 0.147 0.000 0.985 35 L HN -0.020 nan 8.230 nan 0.000 0.451 36 K N 2.215 122.621 120.400 0.010 0.000 2.211 36 K HA -0.066 4.260 4.320 0.010 0.000 0.203 36 K C 1.545 178.138 176.600 -0.013 0.000 1.050 36 K CA 1.199 57.479 56.287 -0.012 0.000 0.945 36 K CB 0.043 32.549 32.500 0.010 0.000 0.732 36 K HN 0.604 nan 8.250 nan 0.000 0.451 37 K N 0.129 120.529 120.400 -0.001 0.000 2.437 37 K HA 0.149 4.474 4.320 0.010 0.000 0.205 37 K C 0.051 176.652 176.600 0.003 0.000 1.026 37 K CA -0.264 56.023 56.287 -0.001 0.000 1.153 37 K CB 0.494 32.996 32.500 0.002 0.000 0.863 37 K HN -0.296 nan 8.250 nan 0.000 0.502 38 K N 1.879 122.282 120.400 0.004 0.000 2.106 38 K HA 0.189 4.515 4.320 0.010 0.000 0.246 38 K C -0.149 176.451 176.600 -0.000 0.000 0.987 38 K CA -0.507 55.786 56.287 0.011 0.000 0.904 38 K CB 1.437 33.954 32.500 0.029 0.000 1.071 38 K HN 0.281 nan 8.250 nan 0.000 0.453 39 S N 0.312 116.014 115.700 0.003 0.000 2.589 39 S HA 0.209 4.685 4.470 0.010 0.000 0.265 39 S C 1.146 175.740 174.600 -0.009 0.000 1.342 39 S CA 0.006 58.203 58.200 -0.004 0.000 1.005 39 S CB 1.087 64.287 63.200 0.001 0.000 0.909 39 S HN 0.559 nan 8.310 nan 0.000 0.555 40 A N 0.660 123.470 122.820 -0.017 0.000 2.019 40 A HA -0.077 4.249 4.320 0.010 0.000 0.219 40 A C 1.785 179.357 177.584 -0.019 0.000 1.164 40 A CA 1.464 53.486 52.037 -0.025 0.000 0.644 40 A CB -0.820 18.162 19.000 -0.030 0.000 0.805 40 A HN 0.885 nan 8.150 nan 0.000 0.449 41 D N -0.002 120.390 120.400 -0.012 0.000 2.149 41 D HA -0.102 4.544 4.640 0.010 0.000 0.201 41 D C 1.076 177.371 176.300 -0.008 0.000 0.972 41 D CA 1.228 55.222 54.000 -0.011 0.000 0.835 41 D CB -0.279 40.522 40.800 0.001 0.000 0.966 41 D HN 0.328 nan 8.370 nan 0.000 0.476 42 D N 0.187 120.591 120.400 0.007 0.000 2.144 42 D HA -0.080 4.566 4.640 0.010 0.000 0.200 42 D C 2.247 178.571 176.300 0.040 0.000 0.978 42 D CA 0.244 54.257 54.000 0.022 0.000 0.833 42 D CB -0.040 40.778 40.800 0.031 0.000 0.961 42 D HN 0.013 nan 8.370 nan 0.000 0.470 43 V N 0.839 120.780 119.914 0.044 0.000 2.407 43 V HA -0.218 3.908 4.120 0.010 0.000 0.248 43 V C 2.367 178.551 176.094 0.150 0.000 1.055 43 V CA 1.485 63.852 62.300 0.111 0.000 1.049 43 V CB -0.356 31.488 31.823 0.035 0.000 0.662 43 V HN 0.192 nan 8.190 nan 0.000 0.455 44 K N 0.260 120.664 120.400 0.007 0.000 2.097 44 K HA -0.175 4.151 4.320 0.010 0.000 0.205 44 K C 2.166 178.547 176.600 -0.366 0.000 1.050 44 K CA 1.350 57.551 56.287 -0.144 0.000 0.938 44 K CB -0.074 32.314 32.500 -0.187 0.000 0.718 44 K HN 0.389 nan 8.250 nan 0.000 0.442 45 K N 0.206 120.490 120.400 -0.193 0.000 2.097 45 K HA -0.071 4.255 4.320 0.010 0.000 0.205 45 K C 1.963 178.518 176.600 -0.075 0.000 1.050 45 K CA 1.155 57.367 56.287 -0.126 0.000 0.938 45 K CB 0.064 32.561 32.500 -0.004 0.000 0.718 45 K HN -0.019 nan 8.250 nan 0.000 0.442 46 V N 1.061 120.970 119.914 -0.009 0.000 2.358 46 V HA -0.230 3.896 4.120 0.010 0.000 0.246 46 V C 1.911 177.915 176.094 -0.150 0.000 1.047 46 V CA 1.582 63.876 62.300 -0.010 0.000 1.035 46 V CB -0.460 31.490 31.823 0.212 0.000 0.658 46 V HN 0.236 nan 8.190 nan 0.000 0.452 47 F N 0.873 120.635 119.950 -0.313 0.000 2.126 47 F HA -0.247 4.285 4.527 0.008 0.000 0.299 47 F C 2.348 177.979 175.800 -0.281 0.000 1.096 47 F CA 2.186 59.847 58.000 -0.565 0.000 1.255 47 F CB -0.424 38.294 39.000 -0.470 0.000 0.997 47 F HN 0.307 nan 8.300 nan 0.000 0.479 48 H N -0.285 118.684 119.070 -0.168 0.000 2.353 48 H HA -0.149 4.413 4.556 0.010 0.000 0.300 48 H C 2.359 177.522 175.328 -0.275 0.000 1.090 48 H CA 1.529 57.459 56.048 -0.197 0.000 1.327 48 H CB -0.150 29.584 29.762 -0.047 0.000 1.383 48 H HN 0.305 nan 8.280 nan 0.000 0.508 49 I N 0.733 121.227 120.570 -0.127 0.000 2.179 49 I HA -0.278 3.898 4.170 0.010 0.000 0.242 49 I C 2.054 178.015 176.117 -0.262 0.000 1.088 49 I CA 1.148 62.341 61.300 -0.179 0.000 1.357 49 I CB -0.188 37.690 38.000 -0.203 0.000 1.051 49 I HN 0.243 nan 8.210 nan 0.000 0.409 50 L N 0.031 121.027 121.223 -0.380 0.000 2.141 50 L HA -0.144 4.202 4.340 0.010 0.000 0.209 50 L C 1.010 177.634 176.870 -0.410 0.000 1.094 50 L CA 0.652 55.261 54.840 -0.386 0.000 0.763 50 L CB -0.600 41.189 42.059 -0.450 0.000 0.908 50 L HN 0.232 nan 8.230 nan 0.000 0.437 51 D N 0.890 120.939 120.400 -0.585 0.000 2.498 51 D HA 0.012 4.658 4.640 0.010 0.000 0.229 51 D C 1.109 177.260 176.300 -0.250 0.000 1.188 51 D CA 0.166 53.884 54.000 -0.471 0.000 1.028 51 D CB 0.512 40.916 40.800 -0.660 0.000 1.087 51 D HN 0.068 nan 8.370 nan 0.000 0.510 52 K N 1.283 121.575 120.400 -0.181 0.000 2.059 52 K HA -0.207 4.119 4.320 0.010 0.000 0.212 52 K C 1.188 177.735 176.600 -0.089 0.000 1.050 52 K CA 1.850 58.064 56.287 -0.121 0.000 0.927 52 K CB 0.018 32.462 32.500 -0.093 0.000 0.714 52 K HN 0.452 nan 8.250 nan 0.000 0.447 53 D N -0.196 120.164 120.400 -0.068 0.000 2.339 53 D HA -0.053 4.593 4.640 0.010 0.000 0.217 53 D C -0.057 176.217 176.300 -0.044 0.000 1.050 53 D CA 0.208 54.182 54.000 -0.044 0.000 0.856 53 D CB 0.240 41.028 40.800 -0.021 0.000 0.922 53 D HN -0.054 nan 8.370 nan 0.000 0.518 54 K N 0.526 120.887 120.400 -0.065 0.000 3.281 54 K HA -0.159 4.167 4.320 0.010 0.000 0.295 54 K C 0.264 176.847 176.600 -0.027 0.000 1.233 54 K CA 1.143 57.389 56.287 -0.069 0.000 0.866 54 K CB -2.231 30.216 32.500 -0.089 0.000 1.265 54 K HN 0.585 nan 8.250 nan 0.000 0.482 55 D N -0.148 120.265 120.400 0.022 0.000 2.349 55 D HA 0.082 4.728 4.640 0.010 0.000 0.224 55 D C 1.248 177.583 176.300 0.060 0.000 1.029 55 D CA 1.126 55.173 54.000 0.079 0.000 0.879 55 D CB 0.060 40.952 40.800 0.153 0.000 0.906 55 D HN 0.474 nan 8.370 nan 0.000 0.528 56 G N -0.942 107.853 108.800 -0.009 0.000 2.194 56 G HA2 -0.175 3.791 3.960 0.010 0.000 0.236 56 G HA3 -0.175 3.791 3.960 0.010 0.000 0.236 56 G C -0.087 174.623 174.900 -0.317 0.000 0.987 56 G CA 0.013 45.000 45.100 -0.188 0.000 0.635 56 G HN 0.312 nan 8.290 nan 0.000 0.520 57 F N 0.008 120.081 119.950 0.204 0.000 2.588 57 F HA 0.682 5.215 4.527 0.010 0.000 0.310 57 F C 0.315 176.161 175.800 0.077 0.000 1.082 57 F CA -1.244 56.887 58.000 0.219 0.000 0.929 57 F CB 1.574 40.643 39.000 0.116 0.000 1.254 57 F HN -0.076 nan 8.300 nan 0.000 0.455 58 I N 3.514 124.246 120.570 0.269 0.000 2.301 58 I HA 0.155 4.331 4.170 0.010 0.000 0.292 58 I C -0.384 175.801 176.117 0.112 0.000 1.046 58 I CA -0.489 60.843 61.300 0.054 0.000 1.282 58 I CB 0.336 38.328 38.000 -0.013 0.000 1.409 58 I HN 0.582 nan 8.210 nan 0.000 0.484 59 D N 4.806 125.244 120.400 0.063 0.000 2.478 59 D HA 0.089 4.735 4.640 0.010 0.000 0.269 59 D C 0.753 177.061 176.300 0.014 0.000 1.232 59 D CA -0.442 53.581 54.000 0.038 0.000 1.059 59 D CB 0.710 41.518 40.800 0.012 0.000 1.104 59 D HN 0.417 nan 8.370 nan 0.000 0.566 60 E N -0.841 119.361 120.200 0.003 0.000 2.077 60 E HA -0.173 4.183 4.350 0.010 0.000 0.193 60 E C 1.134 177.722 176.600 -0.020 0.000 0.989 60 E CA 1.270 57.666 56.400 -0.006 0.000 0.800 60 E CB 0.031 29.726 29.700 -0.008 0.000 0.746 60 E HN 0.436 nan 8.360 nan 0.000 0.452 61 D N 0.549 120.936 120.400 -0.021 0.000 2.117 61 D HA -0.131 4.515 4.640 0.010 0.000 0.198 61 D C 1.691 177.968 176.300 -0.038 0.000 0.982 61 D CA 0.938 54.921 54.000 -0.029 0.000 0.828 61 D CB -0.163 40.623 40.800 -0.025 0.000 0.967 61 D HN 0.254 nan 8.370 nan 0.000 0.464 62 E N 0.313 120.490 120.200 -0.039 0.000 2.106 62 E HA -0.079 4.277 4.350 0.010 0.000 0.192 62 E C 2.243 178.804 176.600 -0.065 0.000 0.984 62 E CA 0.125 56.490 56.400 -0.059 0.000 0.806 62 E CB -0.007 29.650 29.700 -0.071 0.000 0.750 62 E HN 0.218 nan 8.360 nan 0.000 0.458 63 L N 0.557 121.750 121.223 -0.049 0.000 2.046 63 L HA -0.128 4.218 4.340 0.010 0.000 0.208 63 L C 2.389 179.202 176.870 -0.095 0.000 1.077 63 L CA 1.484 56.293 54.840 -0.053 0.000 0.747 63 L CB -0.661 41.385 42.059 -0.021 0.000 0.896 63 L HN 0.252 nan 8.230 nan 0.000 0.432 64 G N -1.567 107.183 108.800 -0.083 0.000 2.479 64 G HA2 -0.215 3.751 3.960 0.010 0.000 0.220 64 G HA3 -0.215 3.751 3.960 0.010 0.000 0.220 64 G C 1.398 176.233 174.900 -0.109 0.000 1.115 64 G CA 0.855 45.894 45.100 -0.100 0.000 0.757 64 G HN 0.424 nan 8.290 nan 0.000 0.560 65 S N -0.225 115.422 115.700 -0.088 0.000 2.597 65 S HA 0.199 4.675 4.470 0.010 0.000 0.224 65 S C 1.792 176.351 174.600 -0.068 0.000 0.955 65 S CA -0.462 57.694 58.200 -0.073 0.000 0.933 65 S CB 0.175 63.341 63.200 -0.058 0.000 0.788 65 S HN 0.460 nan 8.310 nan 0.000 0.488 66 I N 1.703 122.215 120.570 -0.097 0.000 2.145 66 I HA -0.272 3.904 4.170 0.010 0.000 0.244 66 I C 1.748 177.916 176.117 0.085 0.000 1.075 66 I CA 1.607 62.891 61.300 -0.027 0.000 1.332 66 I CB -0.043 37.903 38.000 -0.091 0.000 1.033 66 I HN 0.313 nan 8.210 nan 0.000 0.410 67 L N 0.453 121.632 121.223 -0.075 0.000 2.042 67 L HA -0.252 4.094 4.340 0.010 0.000 0.210 67 L C 2.500 179.475 176.870 0.176 0.000 1.076 67 L CA 1.591 56.446 54.840 0.024 0.000 0.749 67 L CB -0.808 41.183 42.059 -0.112 0.000 0.893 67 L HN 0.226 nan 8.230 nan 0.000 0.432 68 K N 0.157 120.601 120.400 0.073 0.000 2.280 68 K HA -0.090 4.236 4.320 0.010 0.000 0.202 68 K C 2.077 178.711 176.600 0.057 0.000 1.047 68 K CA 0.983 57.307 56.287 0.062 0.000 0.942 68 K CB -0.342 32.165 32.500 0.012 0.000 0.739 68 K HN 0.414 nan 8.250 nan 0.000 0.457 69 G N 0.248 109.077 108.800 0.047 0.000 2.443 69 G HA2 -0.180 3.786 3.960 0.010 0.000 0.219 69 G HA3 -0.180 3.786 3.960 0.010 0.000 0.219 69 G C 1.098 175.883 174.900 -0.191 0.000 1.131 69 G CA 0.447 45.483 45.100 -0.106 0.000 0.775 69 G HN 0.156 nan 8.290 nan 0.000 0.547 70 F N 0.057 120.081 119.950 0.124 0.000 2.437 70 F HA 0.380 4.912 4.527 0.009 0.000 0.288 70 F C 1.325 177.202 175.800 0.129 0.000 1.085 70 F CA 0.383 58.486 58.000 0.172 0.000 1.430 70 F CB 0.407 39.596 39.000 0.315 0.000 1.120 70 F HN 0.016 nan 8.300 nan 0.000 0.556 71 S N -0.580 115.295 115.700 0.291 0.000 2.733 71 S HA 0.272 4.748 4.470 0.010 0.000 0.294 71 S C 0.845 175.515 174.600 0.117 0.000 1.149 71 S CA -0.253 58.056 58.200 0.182 0.000 1.034 71 S CB 0.987 64.302 63.200 0.192 0.000 1.015 71 S HN 0.216 nan 8.310 nan 0.000 0.486 72 S N 3.204 118.949 115.700 0.075 0.000 2.387 72 S HA -0.210 4.266 4.470 0.010 0.000 0.230 72 S C 1.053 175.679 174.600 0.043 0.000 1.035 72 S CA 1.940 60.167 58.200 0.046 0.000 1.014 72 S CB -0.726 62.493 63.200 0.031 0.000 0.836 72 S HN 0.871 nan 8.310 nan 0.000 0.466 73 D N 1.963 122.393 120.400 0.051 0.000 2.328 73 D HA 0.455 5.101 4.640 0.010 0.000 0.226 73 D C 0.625 176.953 176.300 0.047 0.000 1.066 73 D CA 0.320 54.345 54.000 0.042 0.000 0.861 73 D CB -0.299 40.526 40.800 0.041 0.000 0.912 73 D HN 0.627 nan 8.370 nan 0.000 0.521 74 A N 0.982 123.838 122.820 0.061 0.000 2.386 74 A HA 0.393 4.719 4.320 0.010 0.000 0.246 74 A C 0.877 178.479 177.584 0.030 0.000 1.089 74 A CA -0.660 51.414 52.037 0.060 0.000 0.790 74 A CB 0.275 19.325 19.000 0.084 0.000 1.042 74 A HN 0.411 nan 8.150 nan 0.000 0.497 75 R N 0.740 121.253 120.500 0.022 0.000 2.649 75 R HA 0.365 4.711 4.340 0.010 0.000 0.270 75 R C -1.257 175.027 176.300 -0.027 0.000 1.105 75 R CA -0.619 55.482 56.100 0.002 0.000 1.193 75 R CB 0.337 30.643 30.300 0.010 0.000 1.120 75 R HN 0.569 nan 8.270 nan 0.000 0.561 76 D N 0.723 121.103 120.400 -0.034 0.000 2.283 76 D HA 0.236 4.882 4.640 0.010 0.000 0.248 76 D C 0.229 176.483 176.300 -0.076 0.000 1.072 76 D CA -0.460 53.505 54.000 -0.058 0.000 0.929 76 D CB 1.062 41.836 40.800 -0.044 0.000 1.182 76 D HN 0.330 nan 8.370 nan 0.000 0.433 77 L N 0.919 122.071 121.223 -0.119 0.000 2.452 77 L HA 0.100 4.446 4.340 0.010 0.000 0.267 77 L C 1.336 178.166 176.870 -0.067 0.000 1.188 77 L CA -0.302 54.462 54.840 -0.128 0.000 0.821 77 L CB 0.550 42.487 42.059 -0.204 0.000 1.102 77 L HN 0.428 nan 8.230 nan 0.000 0.470 78 S N 1.180 116.856 115.700 -0.039 0.000 2.608 78 S HA 0.238 4.714 4.470 0.010 0.000 0.261 78 S C 1.053 175.640 174.600 -0.021 0.000 1.314 78 S CA -0.149 58.039 58.200 -0.018 0.000 0.992 78 S CB 1.359 64.559 63.200 0.000 0.000 0.935 78 S HN 0.691 nan 8.310 nan 0.000 0.564 79 A N 1.298 124.110 122.820 -0.012 0.000 1.933 79 A HA -0.076 4.249 4.320 0.010 0.000 0.218 79 A C 2.209 179.791 177.584 -0.003 0.000 1.175 79 A CA 1.530 53.561 52.037 -0.010 0.000 0.628 79 A CB -0.834 18.162 19.000 -0.006 0.000 0.814 79 A HN 0.900 nan 8.150 nan 0.000 0.444 80 K N -0.457 119.946 120.400 0.005 0.000 2.057 80 K HA -0.154 4.172 4.320 0.010 0.000 0.207 80 K C 1.998 178.610 176.600 0.021 0.000 1.049 80 K CA 1.624 57.920 56.287 0.015 0.000 0.931 80 K CB -0.179 32.333 32.500 0.020 0.000 0.714 80 K HN 0.618 nan 8.250 nan 0.000 0.440 81 E N -0.058 120.152 120.200 0.016 0.000 2.077 81 E HA -0.135 4.221 4.350 0.010 0.000 0.193 81 E C 1.976 178.577 176.600 0.002 0.000 0.989 81 E CA 1.441 57.856 56.400 0.025 0.000 0.800 81 E CB 0.012 29.714 29.700 0.003 0.000 0.746 81 E HN 0.250 nan 8.360 nan 0.000 0.452 82 T N 1.188 115.726 114.554 -0.027 0.000 2.708 82 T HA -0.206 4.150 4.350 0.010 0.000 0.266 82 T C 1.851 176.551 174.700 -0.000 0.000 1.037 82 T CA 1.678 63.758 62.100 -0.033 0.000 1.146 82 T CB -0.167 68.677 68.868 -0.039 0.000 0.865 82 T HN 0.187 nan 8.240 nan 0.000 0.435 83 K N 0.678 121.082 120.400 0.008 0.000 2.057 83 K HA -0.122 4.204 4.320 0.010 0.000 0.207 83 K C 2.185 178.805 176.600 0.033 0.000 1.049 83 K CA 1.691 57.989 56.287 0.018 0.000 0.931 83 K CB -0.399 32.109 32.500 0.015 0.000 0.714 83 K HN 0.177 nan 8.250 nan 0.000 0.440 84 T N 1.541 116.122 114.554 0.045 0.000 2.777 84 T HA -0.108 4.248 4.350 0.010 0.000 0.266 84 T C 1.644 176.396 174.700 0.087 0.000 1.040 84 T CA 1.186 63.327 62.100 0.067 0.000 1.141 84 T CB -0.163 68.754 68.868 0.081 0.000 0.868 84 T HN 0.172 nan 8.240 nan 0.000 0.444 85 L N 0.699 121.975 121.223 0.089 0.000 2.109 85 L HA 0.167 4.513 4.340 0.010 0.000 0.207 85 L C 2.278 179.186 176.870 0.064 0.000 1.086 85 L CA 1.600 56.500 54.840 0.100 0.000 0.760 85 L CB -0.708 41.404 42.059 0.087 0.000 0.910 85 L HN 0.148 nan 8.230 nan 0.000 0.437 86 M N -0.208 119.423 119.600 0.052 0.000 2.117 86 M HA -0.085 4.401 4.480 0.010 0.000 0.262 86 M C 2.197 178.527 176.300 0.050 0.000 1.065 86 M CA 1.999 57.331 55.300 0.053 0.000 1.114 86 M CB -0.786 31.837 32.600 0.038 0.000 1.361 86 M HN 0.282 nan 8.290 nan 0.000 0.408 87 A N -0.306 122.542 122.820 0.046 0.000 1.908 87 A HA -0.001 4.325 4.320 0.010 0.000 0.218 87 A C 2.374 179.985 177.584 0.045 0.000 1.181 87 A CA 2.189 54.252 52.037 0.044 0.000 0.627 87 A CB -1.435 17.592 19.000 0.044 0.000 0.818 87 A HN 0.646 nan 8.150 nan 0.000 0.445 88 A N -0.937 121.909 122.820 0.044 0.000 1.898 88 A HA 0.180 4.506 4.320 0.010 0.000 0.216 88 A C 2.304 179.884 177.584 -0.006 0.000 1.181 88 A CA 1.876 53.925 52.037 0.020 0.000 0.620 88 A CB -1.029 17.961 19.000 -0.016 0.000 0.819 88 A HN 0.730 nan 8.150 nan 0.000 0.442 89 G N -1.144 107.665 108.800 0.016 0.000 2.595 89 G HA2 0.090 4.056 3.960 0.010 0.000 0.213 89 G HA3 0.090 4.056 3.960 0.010 0.000 0.213 89 G C 0.224 175.173 174.900 0.080 0.000 1.141 89 G CA 0.729 45.863 45.100 0.055 0.000 0.806 89 G HN 0.457 nan 8.290 nan 0.000 0.530 90 D N 0.369 120.813 120.400 0.074 0.000 2.453 90 D HA 0.261 4.907 4.640 0.010 0.000 0.223 90 D C 1.153 177.486 176.300 0.054 0.000 1.183 90 D CA -0.219 53.825 54.000 0.074 0.000 0.933 90 D CB 0.570 41.409 40.800 0.064 0.000 1.038 90 D HN -0.101 nan 8.370 nan 0.000 0.513 91 K N 1.997 122.429 120.400 0.053 0.000 2.353 91 K HA 0.059 4.385 4.320 0.010 0.000 0.195 91 K C 0.420 177.042 176.600 0.037 0.000 1.031 91 K CA 0.238 56.549 56.287 0.040 0.000 1.079 91 K CB 0.497 33.018 32.500 0.034 0.000 0.857 91 K HN 0.475 nan 8.250 nan 0.000 0.535 92 D N -0.692 119.735 120.400 0.046 0.000 2.340 92 D HA 0.115 4.761 4.640 0.010 0.000 0.217 92 D C 1.004 177.324 176.300 0.034 0.000 1.081 92 D CA 0.330 54.355 54.000 0.041 0.000 0.842 92 D CB 0.199 41.031 40.800 0.054 0.000 0.934 92 D HN 0.115 nan 8.370 nan 0.000 0.511 93 G N 1.677 110.495 108.800 0.030 0.000 2.148 93 G HA2 -0.311 3.655 3.960 0.010 0.000 0.254 93 G HA3 -0.311 3.655 3.960 0.010 0.000 0.254 93 G C 0.489 175.391 174.900 0.003 0.000 0.981 93 G CA 0.485 45.596 45.100 0.017 0.000 0.670 93 G HN 0.553 nan 8.290 nan 0.000 0.528 94 D N -0.484 119.915 120.400 -0.002 0.000 2.342 94 D HA 0.392 5.038 4.640 0.010 0.000 0.221 94 D C 1.717 177.980 176.300 -0.061 0.000 1.101 94 D CA 0.331 54.304 54.000 -0.046 0.000 0.837 94 D CB -0.494 40.251 40.800 -0.091 0.000 0.938 94 D HN 1.510 nan 8.370 nan 0.000 0.508 95 G N 0.572 109.359 108.800 -0.022 0.000 2.159 95 G HA2 -0.288 3.678 3.960 0.010 0.000 0.256 95 G HA3 -0.288 3.678 3.960 0.010 0.000 0.256 95 G C 0.117 175.013 174.900 -0.006 0.000 0.977 95 G CA 0.565 45.655 45.100 -0.018 0.000 0.652 95 G HN 0.690 nan 8.290 nan 0.000 0.531 96 K N -1.091 119.319 120.400 0.016 0.000 2.466 96 K HA 0.811 5.137 4.320 0.010 0.000 0.277 96 K C -1.005 175.705 176.600 0.184 0.000 1.039 96 K CA -1.332 55.003 56.287 0.081 0.000 0.904 96 K CB 1.650 34.172 32.500 0.036 0.000 1.506 96 K HN 0.101 nan 8.250 nan 0.000 0.441 97 I N 1.278 122.013 120.570 0.275 0.000 2.389 97 I HA 0.334 4.510 4.170 0.010 0.000 0.288 97 I C 0.174 176.549 176.117 0.430 0.000 0.999 97 I CA -0.614 60.879 61.300 0.321 0.000 1.129 97 I CB 1.877 40.068 38.000 0.318 0.000 1.288 97 I HN 0.823 nan 8.210 nan 0.000 0.444 98 G N 3.450 112.413 108.800 0.271 0.000 2.522 98 G HA2 0.346 4.312 3.960 0.010 0.000 0.304 98 G HA3 0.346 4.312 3.960 0.010 0.000 0.304 98 G C 0.779 175.428 174.900 -0.419 0.000 1.210 98 G CA -0.456 44.640 45.100 -0.007 0.000 0.960 98 G HN 0.425 nan 8.290 nan 0.000 0.497 99 V N -0.214 119.110 119.914 -0.983 0.000 2.392 99 V HA -0.111 4.015 4.120 0.010 0.000 0.249 99 V C 2.499 178.349 176.094 -0.408 0.000 1.059 99 V CA 2.498 64.104 62.300 -1.157 0.000 1.051 99 V CB -0.327 30.913 31.823 -0.972 0.000 0.658 99 V HN 0.692 nan 8.190 nan 0.000 0.455 100 E N -0.172 119.878 120.200 -0.250 0.000 2.106 100 E HA -0.206 4.150 4.350 0.010 0.000 0.192 100 E C 2.147 178.706 176.600 -0.069 0.000 0.984 100 E CA 1.437 57.761 56.400 -0.126 0.000 0.806 100 E CB -0.210 29.438 29.700 -0.087 0.000 0.750 100 E HN 0.752 nan 8.360 nan 0.000 0.458 101 E N 0.008 120.188 120.200 -0.033 0.000 2.077 101 E HA -0.157 4.199 4.350 0.010 0.000 0.193 101 E C 1.848 178.485 176.600 0.062 0.000 0.989 101 E CA 0.634 57.052 56.400 0.030 0.000 0.800 101 E CB -0.209 29.541 29.700 0.083 0.000 0.746 101 E HN 0.118 nan 8.360 nan 0.000 0.452 102 F N 1.710 121.613 119.950 -0.078 0.000 2.102 102 F HA -0.242 4.289 4.527 0.008 0.000 0.298 102 F C 2.585 178.326 175.800 -0.098 0.000 1.105 102 F CA 1.751 59.732 58.000 -0.031 0.000 1.239 102 F CB -0.513 38.525 39.000 0.064 0.000 0.991 102 F HN -0.027 nan 8.300 nan 0.000 0.474 103 S N -1.475 114.144 115.700 -0.135 0.000 2.382 103 S HA -0.197 4.279 4.470 0.010 0.000 0.228 103 S C 2.008 176.482 174.600 -0.210 0.000 1.027 103 S CA 1.701 59.769 58.200 -0.220 0.000 0.991 103 S CB -1.260 61.871 63.200 -0.115 0.000 0.823 103 S HN 0.424 nan 8.310 nan 0.000 0.469 104 T N 2.580 117.055 114.554 -0.132 0.000 2.746 104 T HA 0.042 4.398 4.350 0.010 0.000 0.267 104 T C 1.669 176.308 174.700 -0.101 0.000 1.039 104 T CA 1.372 63.418 62.100 -0.089 0.000 1.142 104 T CB -0.569 68.273 68.868 -0.043 0.000 0.866 104 T HN 0.325 nan 8.240 nan 0.000 0.444 105 L N 1.196 122.337 121.223 -0.137 0.000 2.046 105 L HA -0.005 4.341 4.340 0.010 0.000 0.208 105 L C 2.393 179.173 176.870 -0.150 0.000 1.077 105 L CA 1.487 56.259 54.840 -0.113 0.000 0.747 105 L CB -0.622 41.376 42.059 -0.101 0.000 0.896 105 L HN 0.061 nan 8.230 nan 0.000 0.432 106 V N 0.051 119.672 119.914 -0.489 0.000 2.515 106 V HA -0.217 3.909 4.120 0.010 0.000 0.250 106 V C 2.674 178.642 176.094 -0.210 0.000 1.058 106 V CA 1.424 63.366 62.300 -0.597 0.000 1.064 106 V CB -1.197 30.043 31.823 -0.972 0.000 0.675 106 V HN 0.592 nan 8.190 nan 0.000 0.461 107 A N -0.851 121.869 122.820 -0.166 0.000 2.172 107 A HA -0.070 4.256 4.320 0.010 0.000 0.216 107 A C 1.107 178.682 177.584 -0.016 0.000 1.154 107 A CA 0.406 52.395 52.037 -0.079 0.000 0.701 107 A CB -0.362 18.591 19.000 -0.077 0.000 0.789 107 A HN 0.622 nan 8.150 nan 0.000 0.465 108 E N -0.103 120.112 120.200 0.025 0.000 2.408 108 E HA 0.435 4.791 4.350 0.010 0.000 0.259 108 E C -0.293 176.346 176.600 0.064 0.000 1.110 108 E CA 0.100 56.541 56.400 0.068 0.000 0.929 108 E CB 0.536 30.324 29.700 0.147 0.000 0.971 108 E HN 0.325 nan 8.360 nan 0.000 0.438 109 S N 0.000 115.724 115.700 0.040 0.000 2.498 109 S HA 0.000 4.476 4.470 0.010 0.000 0.327 109 S CA 0.000 58.210 58.200 0.017 0.000 1.107 109 S CB 0.000 63.206 63.200 0.011 0.000 0.593 109 S HN 0.000 nan 8.310 nan 0.000 0.517