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 1jj2_1_W DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.729 176.600 0.216 0.000 1.382 7 E CA 0.000 56.540 56.400 0.234 0.000 0.976 7 E CB 0.000 29.791 29.700 0.151 0.000 0.812 8 R N 0.591 121.235 120.500 0.241 0.000 2.829 8 R HA 0.448 4.788 4.340 0.000 0.000 0.283 8 R C -2.045 174.366 176.300 0.186 0.000 1.013 8 R CA -0.872 55.337 56.100 0.182 0.000 0.848 8 R CB 0.661 31.050 30.300 0.148 0.000 1.291 8 R HN 0.189 nan 8.270 nan 0.000 0.496 9 V N 1.915 121.900 119.914 0.119 0.000 2.394 9 V HA 0.559 4.679 4.120 0.000 0.000 0.282 9 V C -0.468 175.681 176.094 0.092 0.000 1.031 9 V CA -0.485 61.872 62.300 0.095 0.000 0.881 9 V CB 1.521 33.377 31.823 0.055 0.000 0.982 9 V HN 0.507 nan 8.190 nan 0.000 0.451 10 V N 3.475 123.451 119.914 0.103 0.000 2.823 10 V HA 0.492 4.612 4.120 0.000 0.000 0.312 10 V C 0.008 176.113 176.094 0.019 0.000 1.072 10 V CA -0.577 61.772 62.300 0.082 0.000 0.937 10 V CB 2.667 34.599 31.823 0.181 0.000 1.013 10 V HN 0.842 nan 8.190 nan 0.000 0.430 11 T N 5.679 120.220 114.554 -0.021 0.000 2.753 11 T HA 0.501 4.851 4.350 0.000 0.000 0.297 11 T C -0.245 174.356 174.700 -0.164 0.000 0.981 11 T CA -0.202 61.859 62.100 -0.065 0.000 0.956 11 T CB 0.104 68.947 68.868 -0.042 0.000 0.936 11 T HN 0.316 nan 8.240 nan 0.000 0.463 12 I N 6.558 126.982 120.570 -0.242 0.000 2.325 12 I HA 0.311 4.481 4.170 0.000 0.000 0.291 12 I C -2.094 173.886 176.117 -0.229 0.000 1.019 12 I CA -3.678 57.356 61.300 -0.443 0.000 1.302 12 I CB 0.496 38.236 38.000 -0.433 0.000 1.401 12 I HN 0.290 nan 8.210 nan 0.000 0.485 13 P HA 0.289 nan 4.420 nan 0.000 0.286 13 P C -0.193 177.073 177.300 -0.058 0.000 1.269 13 P CA -0.308 62.748 63.100 -0.073 0.000 0.787 13 P CB 1.618 33.306 31.700 -0.021 0.000 0.920 14 L N 3.598 124.792 121.223 -0.048 0.000 3.110 14 L HA 0.276 4.616 4.340 0.000 0.000 0.266 14 L C 2.272 179.122 176.870 -0.032 0.000 1.257 14 L CA -0.306 54.509 54.840 -0.042 0.000 1.038 14 L CB -0.311 41.715 42.059 -0.055 0.000 1.395 14 L HN 0.338 nan 8.230 nan 0.000 0.566 15 R N -1.108 119.380 120.500 -0.020 0.000 2.152 15 R HA -0.121 4.219 4.340 0.000 0.000 0.232 15 R C 0.665 176.957 176.300 -0.013 0.000 1.117 15 R CA 1.383 57.474 56.100 -0.016 0.000 0.981 15 R CB -0.313 29.983 30.300 -0.007 0.000 0.870 15 R HN 0.178 nan 8.270 nan 0.000 0.451 16 D N 1.206 121.602 120.400 -0.006 0.000 2.371 16 D HA 0.016 4.656 4.640 0.000 0.000 0.221 16 D C 1.527 177.817 176.300 -0.016 0.000 0.986 16 D CA 1.073 55.071 54.000 -0.004 0.000 0.899 16 D CB 0.263 41.069 40.800 0.009 0.000 0.902 16 D HN 0.477 nan 8.370 nan 0.000 0.530 17 A N 0.499 123.301 122.820 -0.029 0.000 2.119 17 A HA -0.076 4.244 4.320 0.000 0.000 0.216 17 A C 2.030 179.586 177.584 -0.048 0.000 1.152 17 A CA 0.387 52.396 52.037 -0.047 0.000 0.708 17 A CB -0.200 18.759 19.000 -0.068 0.000 0.805 17 A HN 0.089 nan 8.150 nan 0.000 0.460 18 R N -0.436 120.043 120.500 -0.036 0.000 2.235 18 R HA 0.044 4.384 4.340 0.000 0.000 0.213 18 R C 2.108 178.395 176.300 -0.022 0.000 1.059 18 R CA 0.803 56.885 56.100 -0.030 0.000 0.997 18 R CB -0.259 30.027 30.300 -0.023 0.000 0.884 18 R HN 0.476 nan 8.270 nan 0.000 0.462 19 A N 1.054 123.862 122.820 -0.019 0.000 2.066 19 A HA -0.092 4.228 4.320 0.000 0.000 0.218 19 A C 0.930 178.504 177.584 -0.016 0.000 1.157 19 A CA 0.447 52.476 52.037 -0.013 0.000 0.670 19 A CB -0.022 18.973 19.000 -0.009 0.000 0.804 19 A HN 0.183 nan 8.150 nan 0.000 0.453 20 E N 0.855 121.038 120.200 -0.028 0.000 2.319 20 E HA 0.352 4.702 4.350 0.000 0.000 0.268 20 E C -2.515 174.062 176.600 -0.038 0.000 1.050 20 E CA -2.564 53.813 56.400 -0.039 0.000 0.878 20 E CB 0.589 30.252 29.700 -0.062 0.000 1.066 20 E HN 0.123 nan 8.360 nan 0.000 0.406 21 P HA -0.033 nan 4.420 nan 0.000 0.265 21 P C -0.153 177.135 177.300 -0.020 0.000 1.193 21 P CA 0.017 63.127 63.100 0.017 0.000 0.765 21 P CB 0.614 32.371 31.700 0.095 0.000 0.823 22 N N 2.136 120.861 118.700 0.041 0.000 2.132 22 N HA -0.203 4.537 4.740 0.000 0.000 0.191 22 N C 1.592 177.106 175.510 0.006 0.000 1.015 22 N CA 1.440 54.499 53.050 0.015 0.000 0.864 22 N CB -0.825 37.682 38.487 0.033 0.000 1.006 22 N HN 0.669 nan 8.380 nan 0.000 0.430 23 H N -0.114 118.932 119.070 -0.041 0.000 2.563 23 H HA 0.142 4.698 4.556 0.000 0.000 0.272 23 H C 0.094 175.388 175.328 -0.057 0.000 1.005 23 H CA 0.623 56.647 56.048 -0.040 0.000 1.171 23 H CB -0.061 29.692 29.762 -0.015 0.000 1.351 23 H HN 0.177 nan 8.280 nan 0.000 0.602 24 K N 0.605 120.731 120.400 -0.457 0.000 2.592 24 K HA 0.256 4.576 4.320 0.000 0.000 0.203 24 K C 1.474 177.903 176.600 -0.285 0.000 1.070 24 K CA -0.336 55.711 56.287 -0.399 0.000 1.062 24 K CB 0.988 33.212 32.500 -0.460 0.000 0.814 24 K HN 0.042 nan 8.250 nan 0.000 0.502 25 R N 1.094 121.438 120.500 -0.259 0.000 2.082 25 R HA -0.151 4.189 4.340 0.000 0.000 0.234 25 R C 2.297 178.409 176.300 -0.313 0.000 1.136 25 R CA 1.804 57.765 56.100 -0.232 0.000 0.935 25 R CB -0.545 29.636 30.300 -0.197 0.000 0.842 25 R HN 0.233 nan 8.270 nan 0.000 0.430 26 A N 2.060 124.564 122.820 -0.527 0.000 1.909 26 A HA -0.324 3.996 4.320 0.000 0.000 0.221 26 A C 1.651 178.954 177.584 -0.468 0.000 1.223 26 A CA 2.508 54.044 52.037 -0.835 0.000 0.658 26 A CB -0.903 16.886 19.000 -2.018 0.000 0.831 26 A HN 0.343 nan 8.150 nan 0.000 0.462 27 D N -0.825 119.399 120.400 -0.294 0.000 2.092 27 D HA -0.149 4.491 4.640 0.000 0.000 0.193 27 D C 1.926 178.208 176.300 -0.029 0.000 0.994 27 D CA 1.787 55.784 54.000 -0.004 0.000 0.828 27 D CB -0.253 40.564 40.800 0.028 0.000 0.963 27 D HN 0.437 nan 8.370 nan 0.000 0.450 28 K N 0.797 121.147 120.400 -0.084 0.000 2.097 28 K HA 0.030 4.350 4.320 0.000 0.000 0.206 28 K C 1.823 178.394 176.600 -0.048 0.000 1.049 28 K CA 1.305 57.558 56.287 -0.057 0.000 0.933 28 K CB -0.611 31.846 32.500 -0.072 0.000 0.717 28 K HN 0.078 nan 8.250 nan 0.000 0.442 29 A N 0.308 123.076 122.820 -0.086 0.000 1.865 29 A HA -0.194 4.126 4.320 0.000 0.000 0.217 29 A C 2.179 179.749 177.584 -0.024 0.000 1.191 29 A CA 2.117 54.111 52.037 -0.071 0.000 0.623 29 A CB -0.615 18.312 19.000 -0.121 0.000 0.826 29 A HN 0.386 nan 8.150 nan 0.000 0.444 30 M N -0.334 119.266 119.600 -0.000 0.000 2.267 30 M HA -0.042 4.438 4.480 0.000 0.000 0.263 30 M C 1.701 178.029 176.300 0.047 0.000 1.063 30 M CA 1.263 56.598 55.300 0.059 0.000 1.090 30 M CB -0.580 32.107 32.600 0.145 0.000 1.392 30 M HN 0.471 nan 8.290 nan 0.000 0.422 31 I N -1.629 118.960 120.570 0.032 0.000 2.400 31 I HA -0.243 3.927 4.170 0.000 0.000 0.248 31 I C 1.942 178.081 176.117 0.037 0.000 1.109 31 I CA 0.665 61.985 61.300 0.032 0.000 1.425 31 I CB -0.322 37.691 38.000 0.022 0.000 1.094 31 I HN 0.211 nan 8.210 nan 0.000 0.425 32 L N 0.651 121.892 121.223 0.030 0.000 2.042 32 L HA -0.244 4.096 4.340 0.000 0.000 0.210 32 L C 2.544 179.463 176.870 0.081 0.000 1.076 32 L CA 1.625 56.494 54.840 0.049 0.000 0.749 32 L CB -0.491 41.583 42.059 0.025 0.000 0.893 32 L HN 0.222 nan 8.230 nan 0.000 0.432 33 I N -0.464 120.136 120.570 0.050 0.000 2.264 33 I HA -0.325 3.845 4.170 0.000 0.000 0.248 33 I C 2.852 179.024 176.117 0.092 0.000 1.111 33 I CA 1.304 62.637 61.300 0.055 0.000 1.382 33 I CB -0.347 37.667 38.000 0.023 0.000 1.060 33 I HN 0.286 nan 8.210 nan 0.000 0.418 34 R N 1.245 121.787 120.500 0.069 0.000 2.090 34 R HA -0.141 4.199 4.340 0.000 0.000 0.228 34 R C 2.010 178.355 176.300 0.075 0.000 1.110 34 R CA 1.353 57.486 56.100 0.056 0.000 0.973 34 R CB -0.042 30.279 30.300 0.034 0.000 0.869 34 R HN 0.401 nan 8.270 nan 0.000 0.440 35 E N -0.589 119.663 120.200 0.087 0.000 2.107 35 E HA -0.209 4.141 4.350 0.000 0.000 0.191 35 E C 1.897 178.571 176.600 0.122 0.000 0.982 35 E CA 0.777 57.225 56.400 0.080 0.000 0.809 35 E CB -0.254 29.484 29.700 0.064 0.000 0.756 35 E HN 0.476 nan 8.360 nan 0.000 0.459 36 H N 1.483 120.612 119.070 0.098 0.000 2.293 36 H HA -0.064 4.492 4.556 0.000 0.000 0.300 36 H C 2.203 177.699 175.328 0.279 0.000 1.082 36 H CA 1.293 57.461 56.048 0.200 0.000 1.308 36 H CB -0.022 29.849 29.762 0.181 0.000 1.375 36 H HN 0.111 nan 8.280 nan 0.000 0.495 37 L N 0.305 121.740 121.223 0.353 0.000 2.083 37 L HA -0.156 4.184 4.340 0.000 0.000 0.209 37 L C 3.138 180.158 176.870 0.250 0.000 1.083 37 L CA 1.002 56.032 54.840 0.317 0.000 0.752 37 L CB -0.610 41.486 42.059 0.063 0.000 0.899 37 L HN 0.263 nan 8.230 nan 0.000 0.433 38 A N 0.310 123.203 122.820 0.121 0.000 1.908 38 A HA -0.264 4.056 4.320 0.000 0.000 0.218 38 A C 2.442 180.053 177.584 0.044 0.000 1.181 38 A CA 2.172 54.249 52.037 0.066 0.000 0.627 38 A CB -0.439 18.578 19.000 0.028 0.000 0.818 38 A HN 0.396 nan 8.150 nan 0.000 0.445 39 K N -1.419 118.966 120.400 -0.026 0.000 2.007 39 K HA -0.159 4.161 4.320 0.000 0.000 0.206 39 K C 1.844 178.305 176.600 -0.231 0.000 1.047 39 K CA 1.288 57.470 56.287 -0.175 0.000 0.937 39 K CB -0.378 31.920 32.500 -0.337 0.000 0.718 39 K HN 0.594 nan 8.250 nan 0.000 0.438 40 H N -1.174 117.856 119.070 -0.067 0.000 2.545 40 H HA -0.054 4.502 4.556 0.000 0.000 0.282 40 H C 0.590 175.781 175.328 -0.229 0.000 1.020 40 H CA 0.931 56.888 56.048 -0.152 0.000 1.243 40 H CB 0.183 29.816 29.762 -0.215 0.000 1.377 40 H HN 0.213 nan 8.280 nan 0.000 0.581 41 F N 0.023 119.991 119.950 0.029 0.000 2.698 41 F HA 0.181 4.708 4.527 0.000 0.000 0.304 41 F C 0.722 176.513 175.800 -0.015 0.000 1.108 41 F CA -0.274 57.736 58.000 0.017 0.000 1.263 41 F CB 0.478 39.489 39.000 0.019 0.000 1.013 41 F HN -0.284 nan 8.300 nan 0.000 0.532 42 S N 1.124 116.871 115.700 0.079 0.000 3.255 42 S HA -0.103 4.367 4.470 0.000 0.000 0.358 42 S C -0.260 174.367 174.600 0.044 0.000 0.915 42 S CA 0.200 58.416 58.200 0.028 0.000 1.335 42 S CB -1.218 61.983 63.200 0.003 0.000 0.938 42 S HN 0.132 nan 8.310 nan 0.000 0.550 43 V N 1.087 121.026 119.914 0.042 0.000 3.188 43 V HA 0.395 4.515 4.120 0.000 0.000 0.305 43 V C -0.309 175.786 176.094 0.002 0.000 1.232 43 V CA -1.205 61.106 62.300 0.018 0.000 1.043 43 V CB 2.342 34.173 31.823 0.013 0.000 1.068 43 V HN 0.412 nan 8.190 nan 0.000 0.439 44 D N 0.980 121.373 120.400 -0.010 0.000 2.345 44 D HA 0.251 4.891 4.640 0.000 0.000 0.247 44 D C 1.192 177.484 176.300 -0.014 0.000 1.108 44 D CA -0.042 53.951 54.000 -0.012 0.000 0.894 44 D CB 1.062 41.854 40.800 -0.014 0.000 1.203 44 D HN 0.616 nan 8.370 nan 0.000 0.430 45 E N 1.165 121.360 120.200 -0.008 0.000 2.267 45 E HA -0.189 4.161 4.350 0.000 0.000 0.197 45 E C 0.641 177.233 176.600 -0.013 0.000 0.998 45 E CA 0.779 57.176 56.400 -0.005 0.000 0.830 45 E CB 0.107 29.808 29.700 0.002 0.000 0.751 45 E HN 0.489 nan 8.360 nan 0.000 0.491 46 D N 0.909 121.300 120.400 -0.015 0.000 2.178 46 D HA -0.091 4.549 4.640 0.000 0.000 0.202 46 D C 1.703 177.985 176.300 -0.030 0.000 0.974 46 D CA 1.083 55.072 54.000 -0.018 0.000 0.841 46 D CB 0.053 40.844 40.800 -0.016 0.000 0.953 46 D HN 0.182 nan 8.370 nan 0.000 0.478 47 A N 0.657 123.453 122.820 -0.040 0.000 2.251 47 A HA 0.139 4.459 4.320 0.000 0.000 0.209 47 A C 0.971 178.500 177.584 -0.090 0.000 1.187 47 A CA -0.043 51.955 52.037 -0.066 0.000 0.823 47 A CB 0.290 19.247 19.000 -0.072 0.000 0.846 47 A HN -0.005 nan 8.150 nan 0.000 0.486 48 V N 1.305 121.176 119.914 -0.071 0.000 2.432 48 V HA 0.304 4.424 4.120 0.000 0.000 0.271 48 V C 0.389 176.440 176.094 -0.071 0.000 1.046 48 V CA -0.422 61.825 62.300 -0.087 0.000 0.945 48 V CB 0.771 32.558 31.823 -0.060 0.000 0.992 48 V HN 0.587 nan 8.190 nan 0.000 0.471 49 R N 5.943 126.390 120.500 -0.088 0.000 2.338 49 R HA 0.642 4.982 4.340 0.000 0.000 0.317 49 R C -1.405 174.865 176.300 -0.050 0.000 0.968 49 R CA -0.581 55.484 56.100 -0.058 0.000 0.849 49 R CB 0.953 31.220 30.300 -0.054 0.000 1.128 49 R HN 0.697 nan 8.270 nan 0.000 0.448 50 L N 3.761 124.967 121.223 -0.028 0.000 2.272 50 L HA 0.319 4.659 4.340 0.000 0.000 0.289 50 L C -0.243 176.621 176.870 -0.010 0.000 1.032 50 L CA -1.007 53.822 54.840 -0.018 0.000 0.810 50 L CB 1.575 43.635 42.059 0.000 0.000 1.205 50 L HN 0.746 nan 8.230 nan 0.000 0.422 51 D N 4.831 125.225 120.400 -0.009 0.000 2.390 51 D HA 0.104 4.744 4.640 0.000 0.000 0.249 51 D C -1.562 174.738 176.300 0.001 0.000 1.144 51 D CA -1.192 52.806 54.000 -0.003 0.000 0.880 51 D CB 1.402 42.202 40.800 -0.000 0.000 1.182 51 D HN 0.233 nan 8.370 nan 0.000 0.451 52 P HA -0.289 nan 4.420 nan 0.000 0.219 52 P C 1.188 178.492 177.300 0.006 0.000 1.149 52 P CA 1.701 64.796 63.100 -0.008 0.000 0.835 52 P CB -0.032 31.657 31.700 -0.019 0.000 0.778 53 S N -1.030 114.675 115.700 0.009 0.000 2.365 53 S HA -0.221 4.249 4.470 0.000 0.000 0.225 53 S C 1.912 176.530 174.600 0.030 0.000 1.039 53 S CA 1.482 59.692 58.200 0.017 0.000 1.033 53 S CB -1.698 61.509 63.200 0.013 0.000 0.887 53 S HN 0.116 nan 8.310 nan 0.000 0.447 54 I N 2.551 123.139 120.570 0.030 0.000 2.226 54 I HA -0.197 3.973 4.170 0.000 0.000 0.245 54 I C 2.835 179.001 176.117 0.082 0.000 1.100 54 I CA 1.665 62.990 61.300 0.041 0.000 1.374 54 I CB -0.675 37.343 38.000 0.029 0.000 1.057 54 I HN 0.370 nan 8.210 nan 0.000 0.413 55 N N 1.212 119.965 118.700 0.089 0.000 2.043 55 N HA -0.233 4.507 4.740 0.000 0.000 0.193 55 N C 1.739 177.379 175.510 0.217 0.000 1.037 55 N CA 1.752 54.898 53.050 0.160 0.000 0.851 55 N CB -0.085 38.432 38.487 0.050 0.000 1.027 55 N HN 0.309 nan 8.380 nan 0.000 0.422 56 E N -0.484 119.779 120.200 0.105 0.000 2.153 56 E HA -0.138 4.212 4.350 0.000 0.000 0.194 56 E C 1.870 178.550 176.600 0.133 0.000 0.988 56 E CA 0.944 57.408 56.400 0.106 0.000 0.811 56 E CB -0.181 29.546 29.700 0.044 0.000 0.746 56 E HN 0.526 nan 8.360 nan 0.000 0.466 57 A N 1.518 124.400 122.820 0.103 0.000 1.873 57 A HA -0.055 4.265 4.320 0.000 0.000 0.215 57 A C 2.399 180.031 177.584 0.080 0.000 1.186 57 A CA 1.537 53.618 52.037 0.073 0.000 0.616 57 A CB -0.561 18.465 19.000 0.045 0.000 0.823 57 A HN 0.286 nan 8.150 nan 0.000 0.442 58 A N -1.971 120.913 122.820 0.106 0.000 1.969 58 A HA -0.078 4.242 4.320 0.000 0.000 0.218 58 A C 1.643 179.214 177.584 -0.022 0.000 1.169 58 A CA 1.172 53.226 52.037 0.029 0.000 0.635 58 A CB -0.682 18.331 19.000 0.022 0.000 0.810 58 A HN 0.724 nan 8.150 nan 0.000 0.445 59 W N -0.758 120.536 121.300 -0.010 0.000 3.316 59 W HA 0.477 5.137 4.660 0.000 0.000 0.327 59 W C 2.130 178.646 176.519 -0.005 0.000 1.232 59 W CA -0.133 57.208 57.345 -0.008 0.000 1.805 59 W CB -0.142 29.313 29.460 -0.007 0.000 1.090 59 W HN 0.369 nan 8.180 nan 0.000 0.654 60 A N 1.082 124.000 122.820 0.162 0.000 1.927 60 A HA -0.219 4.101 4.320 0.000 0.000 0.220 60 A C 1.886 179.515 177.584 0.075 0.000 1.185 60 A CA 1.490 53.587 52.037 0.100 0.000 0.639 60 A CB -0.398 18.638 19.000 0.059 0.000 0.820 60 A HN 0.342 nan 8.150 nan 0.000 0.451 61 R N -0.999 119.529 120.500 0.045 0.000 2.609 61 R HA 0.402 4.742 4.340 0.000 0.000 0.326 61 R C 0.578 176.895 176.300 0.028 0.000 1.090 61 R CA 0.353 56.470 56.100 0.028 0.000 1.072 61 R CB -0.097 30.204 30.300 0.002 0.000 1.330 61 R HN 0.728 nan 8.270 nan 0.000 0.572 62 G N 0.984 109.827 108.800 0.071 0.000 2.661 62 G HA2 -0.268 3.692 3.960 0.000 0.000 0.685 62 G HA3 -0.268 3.692 3.960 0.000 0.000 0.685 62 G C -0.079 174.795 174.900 -0.044 0.000 1.298 62 G CA -0.407 44.743 45.100 0.084 0.000 0.855 62 G HN 0.307 nan 8.290 nan 0.000 0.560 63 R N -0.072 120.393 120.500 -0.059 0.000 2.189 63 R HA 0.197 4.537 4.340 0.000 0.000 0.223 63 R C 2.630 178.759 176.300 -0.286 0.000 1.092 63 R CA 2.212 58.101 56.100 -0.352 0.000 0.989 63 R CB -0.336 29.880 30.300 -0.140 0.000 0.876 63 R HN 0.964 nan 8.270 nan 0.000 0.457 64 A N -0.123 122.617 122.820 -0.133 0.000 2.169 64 A HA 0.129 4.449 4.320 0.000 0.000 0.210 64 A C 0.052 177.580 177.584 -0.094 0.000 1.168 64 A CA -0.035 51.944 52.037 -0.096 0.000 0.813 64 A CB 0.369 19.357 19.000 -0.020 0.000 0.861 64 A HN 0.200 nan 8.150 nan 0.000 0.481 65 N N 1.280 119.922 118.700 -0.095 0.000 3.012 65 N HA 0.166 4.906 4.740 0.000 0.000 0.270 65 N C -1.013 174.442 175.510 -0.092 0.000 1.469 65 N CA 0.109 53.115 53.050 -0.073 0.000 0.928 65 N CB 0.915 39.379 38.487 -0.039 0.000 1.219 65 N HN 0.027 nan 8.380 nan 0.000 0.492 66 T N 2.612 117.093 114.554 -0.121 0.000 2.889 66 T HA 0.305 4.655 4.350 0.000 0.000 0.291 66 T C -1.895 172.758 174.700 -0.079 0.000 0.995 66 T CA -0.863 61.162 62.100 -0.125 0.000 1.092 66 T CB 1.163 69.931 68.868 -0.167 0.000 0.954 66 T HN 0.270 nan 8.240 nan 0.000 0.506 67 P HA 0.152 nan 4.420 nan 0.000 0.272 67 P C 0.660 177.932 177.300 -0.047 0.000 1.223 67 P CA -0.365 62.709 63.100 -0.044 0.000 0.784 67 P CB 0.781 32.461 31.700 -0.033 0.000 0.923 68 S N 0.956 116.633 115.700 -0.038 0.000 2.453 68 S HA -0.014 4.456 4.470 0.000 0.000 0.231 68 S C 0.654 175.230 174.600 -0.041 0.000 1.005 68 S CA 0.671 58.848 58.200 -0.037 0.000 0.949 68 S CB -0.291 62.892 63.200 -0.028 0.000 0.774 68 S HN 0.490 nan 8.310 nan 0.000 0.510 69 K N -0.325 120.051 120.400 -0.041 0.000 2.469 69 K HA 0.743 5.063 4.320 0.000 0.000 0.268 69 K C -1.654 174.918 176.600 -0.047 0.000 1.027 69 K CA -0.842 55.415 56.287 -0.049 0.000 0.893 69 K CB 2.247 34.722 32.500 -0.042 0.000 1.460 69 K HN 0.161 nan 8.250 nan 0.000 0.449 70 I N 0.870 121.406 120.570 -0.056 0.000 2.702 70 I HA 0.218 4.388 4.170 0.000 0.000 0.287 70 I C -1.552 174.538 176.117 -0.044 0.000 1.342 70 I CA -0.448 60.827 61.300 -0.042 0.000 1.063 70 I CB 1.468 39.445 38.000 -0.038 0.000 1.331 70 I HN 0.483 nan 8.210 nan 0.000 0.427 71 R N 5.522 126.007 120.500 -0.025 0.000 2.298 71 R HA 0.602 4.942 4.340 0.000 0.000 0.310 71 R C -1.080 175.218 176.300 -0.004 0.000 1.068 71 R CA -0.330 55.761 56.100 -0.014 0.000 0.957 71 R CB 1.688 31.986 30.300 -0.004 0.000 1.003 71 R HN 0.362 nan 8.270 nan 0.000 0.454 72 V N 4.021 123.938 119.914 0.005 0.000 2.656 72 V HA 0.362 4.482 4.120 0.000 0.000 0.307 72 V C -0.672 175.444 176.094 0.037 0.000 1.051 72 V CA -0.897 61.411 62.300 0.014 0.000 0.893 72 V CB 1.998 33.824 31.823 0.005 0.000 0.999 72 V HN 0.678 nan 8.190 nan 0.000 0.426 73 R N 4.423 124.939 120.500 0.027 0.000 2.255 73 R HA 0.794 5.134 4.340 0.000 0.000 0.326 73 R C -0.603 175.700 176.300 0.004 0.000 0.986 73 R CA -0.061 56.063 56.100 0.040 0.000 0.847 73 R CB 1.251 31.573 30.300 0.036 0.000 1.111 73 R HN 0.832 nan 8.270 nan 0.000 0.452 74 A N 3.021 125.838 122.820 -0.004 0.000 2.401 74 A HA 0.825 5.145 4.320 0.000 0.000 0.310 74 A C -1.374 176.149 177.584 -0.102 0.000 1.075 74 A CA -0.646 51.284 52.037 -0.179 0.000 0.746 74 A CB 1.911 20.576 19.000 -0.559 0.000 1.277 74 A HN 0.806 nan 8.150 nan 0.000 0.425 75 A N 1.209 123.970 122.820 -0.099 0.000 2.374 75 A HA 0.852 5.172 4.320 0.000 0.000 0.317 75 A C -0.219 177.367 177.584 0.004 0.000 1.094 75 A CA -0.681 51.410 52.037 0.089 0.000 0.765 75 A CB 1.149 20.293 19.000 0.239 0.000 1.268 75 A HN 1.026 nan 8.150 nan 0.000 0.438 76 R N 1.025 121.627 120.500 0.170 0.000 2.599 76 R HA 0.790 5.130 4.340 0.000 0.000 0.295 76 R C -1.030 175.389 176.300 0.198 0.000 0.963 76 R CA -0.359 55.774 56.100 0.056 0.000 0.883 76 R CB 0.917 31.355 30.300 0.229 0.000 1.171 76 R HN 1.208 nan 8.270 nan 0.000 0.450 77 F N -0.136 119.839 119.950 0.042 0.000 3.870 77 F HA 0.417 4.944 4.527 0.000 0.000 0.319 77 F C -0.962 174.851 175.800 0.021 0.000 0.975 77 F CA -0.580 57.439 58.000 0.032 0.000 0.799 77 F CB 0.061 39.076 39.000 0.025 0.000 1.712 77 F HN 0.808 nan 8.300 nan 0.000 0.460 78 E N -0.198 120.307 120.200 0.508 0.000 8.959 78 E HA -0.188 4.162 4.350 0.000 0.000 0.409 78 E C 0.056 176.735 176.600 0.132 0.000 1.446 78 E CA 1.115 57.701 56.400 0.309 0.000 2.542 78 E CB -0.461 29.382 29.700 0.238 0.000 1.118 78 E HN 0.895 nan 8.360 nan 0.000 0.379 79 E N 0.559 120.815 120.200 0.093 0.000 2.481 79 E HA 0.057 4.407 4.350 0.000 0.000 0.195 79 E C 1.300 177.920 176.600 0.032 0.000 1.047 79 E CA 1.459 57.892 56.400 0.055 0.000 0.867 79 E CB 0.188 29.916 29.700 0.046 0.000 0.858 79 E HN 0.446 nan 8.360 nan 0.000 0.513 80 E N 0.322 120.534 120.200 0.020 0.000 2.572 80 E HA 0.228 4.578 4.350 0.000 0.000 0.220 80 E C -0.253 176.339 176.600 -0.012 0.000 0.945 80 E CA 0.256 56.657 56.400 0.002 0.000 1.070 80 E CB 0.577 30.274 29.700 -0.004 0.000 1.090 80 E HN 0.262 nan 8.360 nan 0.000 0.506 81 G N 2.326 111.113 108.800 -0.021 0.000 3.172 81 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 81 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 81 G C -0.570 174.267 174.900 -0.105 0.000 1.009 81 G CA 0.168 45.241 45.100 -0.045 0.000 0.787 81 G HN 0.260 nan 8.290 nan 0.000 0.559 82 E N 0.343 120.424 120.200 -0.198 0.000 2.432 82 E HA 0.790 5.140 4.350 0.000 0.000 0.279 82 E C -0.508 175.867 176.600 -0.375 0.000 1.099 82 E CA -0.888 55.352 56.400 -0.266 0.000 0.859 82 E CB 1.108 30.624 29.700 -0.307 0.000 1.402 82 E HN 2.123 nan 8.360 nan 0.000 0.451 83 A N 1.277 123.894 122.820 -0.337 0.000 2.398 83 A HA 0.686 5.006 4.320 0.000 0.000 0.301 83 A C -1.128 176.274 177.584 -0.303 0.000 1.041 83 A CA -0.733 51.081 52.037 -0.372 0.000 0.711 83 A CB 1.004 19.758 19.000 -0.410 0.000 1.240 83 A HN 0.523 nan 8.150 nan 0.000 0.420 84 I N 3.069 123.490 120.570 -0.249 0.000 2.389 84 I HA 0.482 4.652 4.170 0.000 0.000 0.288 84 I C -0.805 175.248 176.117 -0.106 0.000 0.999 84 I CA -0.743 60.485 61.300 -0.120 0.000 1.129 84 I CB 1.757 39.757 38.000 -0.001 0.000 1.288 84 I HN 0.379 nan 8.210 nan 0.000 0.444 85 V N 5.744 125.601 119.914 -0.096 0.000 2.914 85 V HA 0.590 4.710 4.120 0.000 0.000 0.314 85 V C -0.391 175.682 176.094 -0.034 0.000 1.084 85 V CA -0.617 61.634 62.300 -0.082 0.000 0.963 85 V CB 2.180 33.936 31.823 -0.113 0.000 1.025 85 V HN 0.902 nan 8.190 nan 0.000 0.432 86 E N 1.949 122.138 120.200 -0.018 0.000 2.458 86 E HA 0.837 5.187 4.350 0.000 0.000 0.278 86 E C -0.449 176.153 176.600 0.004 0.000 1.004 86 E CA -0.945 55.453 56.400 -0.002 0.000 0.823 86 E CB 1.929 31.632 29.700 0.005 0.000 1.396 86 E HN 0.824 nan 8.360 nan 0.000 0.463 87 A N 0.499 123.324 122.820 0.008 0.000 2.281 87 A HA 0.337 4.657 4.320 0.000 0.000 0.271 87 A C -0.125 177.466 177.584 0.011 0.000 1.196 87 A CA 0.106 52.149 52.037 0.010 0.000 0.807 87 A CB 0.039 19.047 19.000 0.013 0.000 1.138 87 A HN 0.642 nan 8.150 nan 0.000 0.506 88 E N 0.000 120.207 120.200 0.011 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.408 56.400 0.013 0.000 0.976 88 E CB 0.000 29.709 29.700 0.015 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440