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 3jsg_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.342 177.300 0.071 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 M N 0.367 120.049 119.600 0.137 0.000 2.378 2 M HA 0.756 5.330 4.480 0.157 0.000 0.289 2 M C -1.824 174.638 176.300 0.269 0.000 1.136 2 M CA -0.751 54.647 55.300 0.163 0.000 0.917 2 M CB 2.967 35.630 32.600 0.105 0.000 1.669 2 M HN 0.237 nan 8.290 nan 0.000 0.461 3 F N 3.856 123.848 119.950 0.069 0.000 2.493 3 F HA 0.809 5.428 4.527 0.154 0.000 0.329 3 F C -1.819 174.026 175.800 0.076 0.000 1.126 3 F CA -1.078 56.956 58.000 0.056 0.000 0.937 3 F CB 1.335 40.331 39.000 -0.007 0.000 1.146 3 F HN 0.636 nan 8.300 nan 0.000 0.442 4 I N 6.618 126.820 120.570 -0.614 0.000 2.465 4 I HA 0.498 4.763 4.170 0.157 0.000 0.291 4 I C -1.183 174.433 176.117 -0.834 0.000 1.014 4 I CA -1.120 59.865 61.300 -0.524 0.000 1.093 4 I CB 1.989 39.852 38.000 -0.230 0.000 1.267 4 I HN 0.252 nan 8.210 nan 0.000 0.431 5 V N 6.040 125.611 119.914 -0.571 0.000 2.444 5 V HA 0.392 4.606 4.120 0.157 0.000 0.294 5 V C -0.448 175.529 176.094 -0.195 0.000 1.022 5 V CA -0.726 61.374 62.300 -0.334 0.000 0.850 5 V CB 1.791 33.566 31.823 -0.080 0.000 0.992 5 V HN 0.675 nan 8.190 nan 0.000 0.426 6 N N 2.750 121.368 118.700 -0.137 0.000 2.400 6 N HA 0.588 5.422 4.740 0.157 0.000 0.288 6 N C -0.566 174.927 175.510 -0.028 0.000 1.024 6 N CA -0.263 52.734 53.050 -0.089 0.000 0.894 6 N CB 2.502 40.943 38.487 -0.077 0.000 1.173 6 N HN 0.649 nan 8.380 nan 0.000 0.487 7 T N -0.123 114.420 114.554 -0.018 0.000 2.868 7 T HA 0.193 4.637 4.350 0.157 0.000 0.306 7 T C 0.141 174.837 174.700 -0.007 0.000 1.224 7 T CA -0.696 61.401 62.100 -0.005 0.000 1.012 7 T CB 0.830 69.695 68.868 -0.006 0.000 1.221 7 T HN 0.568 nan 8.240 nan 0.000 0.499 8 N N 1.900 120.597 118.700 -0.005 0.000 2.398 8 N HA 0.070 4.905 4.740 0.157 0.000 0.188 8 N C 0.436 175.936 175.510 -0.017 0.000 1.122 8 N CA -0.021 53.025 53.050 -0.006 0.000 0.866 8 N CB -0.339 38.149 38.487 0.003 0.000 0.970 8 N HN 0.322 nan 8.380 nan 0.000 0.462 9 V N 2.367 122.264 119.914 -0.028 0.000 2.673 9 V HA 0.105 4.319 4.120 0.157 0.000 0.303 9 V C -1.935 174.137 176.094 -0.037 0.000 1.046 9 V CA -0.933 61.342 62.300 -0.042 0.000 1.126 9 V CB 0.432 32.216 31.823 -0.065 0.000 0.934 9 V HN 0.148 nan 8.190 nan 0.000 0.487 10 P HA 0.128 nan 4.420 nan 0.000 0.269 10 P C 0.653 177.934 177.300 -0.032 0.000 1.209 10 P CA -0.217 62.866 63.100 -0.027 0.000 0.776 10 P CB 0.491 32.176 31.700 -0.025 0.000 0.876 11 R N 3.071 123.560 120.500 -0.018 0.000 2.105 11 R HA -0.206 4.228 4.340 0.157 0.000 0.239 11 R C 1.750 178.038 176.300 -0.021 0.000 1.135 11 R CA 1.989 58.081 56.100 -0.013 0.000 0.967 11 R CB -0.842 29.460 30.300 0.004 0.000 0.861 11 R HN 0.538 nan 8.270 nan 0.000 0.442 12 A N -0.291 122.517 122.820 -0.020 0.000 2.125 12 A HA -0.061 4.353 4.320 0.157 0.000 0.219 12 A C 1.917 179.480 177.584 -0.036 0.000 1.156 12 A CA 1.577 53.602 52.037 -0.020 0.000 0.671 12 A CB -0.130 18.861 19.000 -0.015 0.000 0.794 12 A HN 0.391 nan 8.150 nan 0.000 0.459 13 S N -0.729 114.939 115.700 -0.053 0.000 2.558 13 S HA 0.136 4.700 4.470 0.157 0.000 0.217 13 S C 0.448 174.972 174.600 -0.126 0.000 0.975 13 S CA -0.090 58.064 58.200 -0.077 0.000 0.912 13 S CB 0.010 63.164 63.200 -0.077 0.000 0.776 13 S HN 0.234 nan 8.310 nan 0.000 0.526 14 V N 5.475 125.312 119.914 -0.128 0.000 2.427 14 V HA 0.211 4.425 4.120 0.157 0.000 0.268 14 V C -1.895 174.133 176.094 -0.111 0.000 1.046 14 V CA -1.773 60.406 62.300 -0.201 0.000 0.970 14 V CB 0.241 31.988 31.823 -0.126 0.000 1.001 14 V HN 0.223 nan 8.190 nan 0.000 0.476 15 P HA 0.226 nan 4.420 nan 0.000 0.278 15 P C -0.579 176.758 177.300 0.062 0.000 1.238 15 P CA -0.613 62.475 63.100 -0.019 0.000 0.794 15 P CB 0.738 32.429 31.700 -0.015 0.000 0.955 16 D N 0.955 121.388 120.400 0.055 0.000 2.533 16 D HA 0.216 4.951 4.640 0.157 0.000 0.236 16 D C 1.629 177.988 176.300 0.099 0.000 1.137 16 D CA 1.956 55.999 54.000 0.072 0.000 0.867 16 D CB -0.106 40.723 40.800 0.048 0.000 1.170 16 D HN 0.730 nan 8.370 nan 0.000 0.474 17 G N 1.841 110.709 108.800 0.113 0.000 2.194 17 G HA2 -0.354 3.701 3.960 0.157 0.000 0.236 17 G HA3 -0.354 3.701 3.960 0.157 0.000 0.236 17 G C 0.871 175.863 174.900 0.155 0.000 0.987 17 G CA 0.178 45.343 45.100 0.108 0.000 0.635 17 G HN 0.464 nan 8.290 nan 0.000 0.520 18 F N 1.064 121.033 119.950 0.033 0.000 2.102 18 F HA 0.170 4.793 4.527 0.160 0.000 0.298 18 F C 2.426 178.259 175.800 0.054 0.000 1.105 18 F CA 2.154 60.179 58.000 0.042 0.000 1.239 18 F CB -0.385 38.643 39.000 0.047 0.000 0.991 18 F HN 0.143 nan 8.300 nan 0.000 0.474 19 L N -0.367 120.878 121.223 0.036 0.000 2.083 19 L HA -0.187 4.247 4.340 0.157 0.000 0.209 19 L C 2.534 179.365 176.870 -0.065 0.000 1.083 19 L CA 1.737 56.544 54.840 -0.055 0.000 0.752 19 L CB -1.223 40.867 42.059 0.053 0.000 0.899 19 L HN 0.040 nan 8.230 nan 0.000 0.433 20 S N -1.196 114.493 115.700 -0.019 0.000 2.387 20 S HA -0.180 4.385 4.470 0.157 0.000 0.226 20 S C 1.940 176.513 174.600 -0.046 0.000 1.026 20 S CA 1.037 59.227 58.200 -0.017 0.000 0.972 20 S CB -0.107 63.099 63.200 0.010 0.000 0.814 20 S HN 0.494 nan 8.310 nan 0.000 0.477 21 E N 1.160 121.324 120.200 -0.059 0.000 2.072 21 E HA -0.087 4.357 4.350 0.157 0.000 0.191 21 E C 1.930 178.447 176.600 -0.138 0.000 0.985 21 E CA 0.758 57.116 56.400 -0.071 0.000 0.801 21 E CB -0.144 29.538 29.700 -0.028 0.000 0.750 21 E HN 0.397 nan 8.360 nan 0.000 0.452 22 L N 0.413 121.489 121.223 -0.245 0.000 2.042 22 L HA -0.197 4.237 4.340 0.157 0.000 0.210 22 L C 2.658 179.430 176.870 -0.163 0.000 1.076 22 L CA 1.645 56.324 54.840 -0.268 0.000 0.749 22 L CB -0.577 41.279 42.059 -0.338 0.000 0.893 22 L HN 0.231 nan 8.230 nan 0.000 0.432 23 T N -1.192 113.299 114.554 -0.105 0.000 2.708 23 T HA -0.264 4.181 4.350 0.157 0.000 0.266 23 T C 1.852 176.513 174.700 -0.066 0.000 1.037 23 T CA 1.464 63.527 62.100 -0.061 0.000 1.146 23 T CB -0.197 68.653 68.868 -0.030 0.000 0.865 23 T HN 0.343 nan 8.240 nan 0.000 0.435 24 Q N 0.401 120.163 119.800 -0.063 0.000 2.079 24 Q HA -0.145 4.289 4.340 0.157 0.000 0.200 24 Q C 2.233 178.196 176.000 -0.061 0.000 0.974 24 Q CA 1.270 57.041 55.803 -0.053 0.000 0.840 24 Q CB -0.130 28.584 28.738 -0.040 0.000 0.898 24 Q HN 0.433 nan 8.270 nan 0.000 0.430 25 Q N 0.259 120.013 119.800 -0.077 0.000 2.172 25 Q HA -0.023 4.411 4.340 0.157 0.000 0.200 25 Q C 2.317 178.266 176.000 -0.085 0.000 0.964 25 Q CA 0.728 56.486 55.803 -0.075 0.000 0.855 25 Q CB -0.126 28.560 28.738 -0.087 0.000 0.918 25 Q HN 0.415 nan 8.270 nan 0.000 0.444 26 L N 0.021 121.171 121.223 -0.122 0.000 2.156 26 L HA -0.105 4.329 4.340 0.157 0.000 0.208 26 L C 2.403 179.220 176.870 -0.088 0.000 1.095 26 L CA 0.841 55.599 54.840 -0.137 0.000 0.770 26 L CB -0.538 41.420 42.059 -0.168 0.000 0.914 26 L HN 0.098 nan 8.230 nan 0.000 0.439 27 A N -0.194 122.583 122.820 -0.072 0.000 1.877 27 A HA -0.305 4.109 4.320 0.157 0.000 0.216 27 A C 2.206 179.760 177.584 -0.049 0.000 1.186 27 A CA 2.021 54.019 52.037 -0.066 0.000 0.620 27 A CB -0.565 18.394 19.000 -0.070 0.000 0.822 27 A HN 0.401 nan 8.150 nan 0.000 0.443 28 Q N -0.270 119.506 119.800 -0.040 0.000 2.084 28 Q HA -0.046 4.389 4.340 0.157 0.000 0.202 28 Q C 2.003 178.005 176.000 0.004 0.000 0.978 28 Q CA 2.320 58.109 55.803 -0.023 0.000 0.844 28 Q CB -0.518 28.207 28.738 -0.022 0.000 0.898 28 Q HN 0.560 nan 8.270 nan 0.000 0.426 29 A N -0.709 122.126 122.820 0.025 0.000 1.930 29 A HA -0.078 4.336 4.320 0.157 0.000 0.215 29 A C 2.191 179.890 177.584 0.192 0.000 1.176 29 A CA 1.729 53.836 52.037 0.117 0.000 0.632 29 A CB -0.795 18.311 19.000 0.177 0.000 0.819 29 A HN 0.593 nan 8.150 nan 0.000 0.445 30 T N -4.889 109.721 114.554 0.093 0.000 3.057 30 T HA 0.384 4.828 4.350 0.157 0.000 0.254 30 T C 1.508 176.234 174.700 0.043 0.000 1.094 30 T CA 1.157 63.312 62.100 0.092 0.000 1.088 30 T CB 0.117 68.973 68.868 -0.020 0.000 0.934 30 T HN 1.642 nan 8.240 nan 0.000 0.497 31 G N 1.542 110.345 108.800 0.006 0.000 2.184 31 G HA2 -0.236 3.819 3.960 0.157 0.000 0.264 31 G HA3 -0.236 3.819 3.960 0.157 0.000 0.264 31 G C 0.086 174.948 174.900 -0.064 0.000 0.975 31 G CA 0.180 45.266 45.100 -0.024 0.000 0.642 31 G HN 0.594 nan 8.290 nan 0.000 0.536 32 K N 1.217 121.574 120.400 -0.073 0.000 2.154 32 K HA 0.456 4.870 4.320 0.157 0.000 0.264 32 K C -2.112 174.339 176.600 -0.249 0.000 1.008 32 K CA -2.162 54.039 56.287 -0.143 0.000 0.937 32 K CB 0.893 33.370 32.500 -0.037 0.000 1.002 32 K HN 0.179 nan 8.250 nan 0.000 0.469 33 P HA 0.073 nan 4.420 nan 0.000 0.271 33 P C -1.994 175.117 177.300 -0.314 0.000 1.216 33 P CA -1.214 61.618 63.100 -0.447 0.000 0.776 33 P CB 0.219 31.524 31.700 -0.658 0.000 0.881 34 P HA -0.178 nan 4.420 nan 0.000 0.221 34 P C 1.414 178.694 177.300 -0.032 0.000 1.145 34 P CA 1.466 64.518 63.100 -0.081 0.000 0.795 34 P CB -0.101 31.564 31.700 -0.059 0.000 0.775 35 Q N -0.872 118.903 119.800 -0.042 0.000 2.364 35 Q HA -0.153 4.281 4.340 0.157 0.000 0.207 35 Q C 1.759 177.868 176.000 0.182 0.000 0.970 35 Q CA 1.211 57.051 55.803 0.060 0.000 0.888 35 Q CB -1.164 27.616 28.738 0.070 0.000 0.951 35 Q HN 0.417 nan 8.270 nan 0.000 0.469 36 Y N 0.644 120.889 120.300 -0.091 0.000 2.420 36 Y HA 0.118 4.747 4.550 0.133 0.000 0.292 36 Y C 1.139 176.980 175.900 -0.098 0.000 1.119 36 Y CA -0.627 57.385 58.100 -0.148 0.000 1.229 36 Y CB 0.566 38.905 38.460 -0.202 0.000 1.026 36 Y HN 0.025 nan 8.280 nan 0.000 0.554 37 I N 1.475 122.105 120.570 0.101 0.000 2.416 37 I HA 0.194 4.458 4.170 0.157 0.000 0.288 37 I C 0.224 176.377 176.117 0.060 0.000 1.051 37 I CA -0.067 61.267 61.300 0.058 0.000 1.375 37 I CB 0.614 38.627 38.000 0.021 0.000 1.407 37 I HN -0.064 nan 8.210 nan 0.000 0.516 38 A N 7.160 130.021 122.820 0.068 0.000 2.317 38 A HA 0.754 5.168 4.320 0.157 0.000 0.327 38 A C -0.533 177.117 177.584 0.109 0.000 1.178 38 A CA -0.459 51.624 52.037 0.077 0.000 0.817 38 A CB 1.411 20.452 19.000 0.068 0.000 1.189 38 A HN 0.473 nan 8.150 nan 0.000 0.489 39 V N 2.489 122.469 119.914 0.111 0.000 2.789 39 V HA 0.509 4.723 4.120 0.157 0.000 0.311 39 V C -0.575 175.627 176.094 0.181 0.000 1.073 39 V CA -0.466 61.928 62.300 0.157 0.000 0.921 39 V CB 1.970 33.864 31.823 0.120 0.000 1.009 39 V HN 1.018 nan 8.190 nan 0.000 0.426 40 H N 2.453 121.545 119.070 0.037 0.000 3.096 40 H HA 0.711 5.363 4.556 0.160 0.000 0.335 40 H C -2.090 173.242 175.328 0.007 0.000 0.990 40 H CA -0.488 55.568 56.048 0.014 0.000 1.393 40 H CB 2.074 31.830 29.762 -0.011 0.000 1.742 40 H HN 0.465 nan 8.280 nan 0.000 0.501 41 V N 6.158 126.180 119.914 0.180 0.000 2.487 41 V HA 0.273 4.487 4.120 0.157 0.000 0.298 41 V C -0.446 175.667 176.094 0.031 0.000 1.028 41 V CA -0.724 61.626 62.300 0.084 0.000 0.860 41 V CB 1.684 33.658 31.823 0.252 0.000 0.991 41 V HN 0.535 nan 8.190 nan 0.000 0.427 42 V N 7.276 127.145 119.914 -0.075 0.000 2.340 42 V HA 0.392 4.606 4.120 0.157 0.000 0.277 42 V C -2.187 173.894 176.094 -0.023 0.000 1.017 42 V CA -1.363 60.903 62.300 -0.057 0.000 0.820 42 V CB 1.511 33.243 31.823 -0.151 0.000 1.028 42 V HN 0.709 nan 8.190 nan 0.000 0.436 43 P HA 0.368 nan 4.420 nan 0.000 0.282 43 P C -0.213 177.086 177.300 -0.002 0.000 1.287 43 P CA -0.025 63.073 63.100 -0.003 0.000 0.792 43 P CB 0.758 32.457 31.700 -0.002 0.000 1.163 44 D N -2.788 117.608 120.400 -0.006 0.000 2.945 44 D HA -0.112 4.622 4.640 0.157 0.000 0.225 44 D C -0.117 176.184 176.300 0.000 0.000 1.158 44 D CA 1.044 55.042 54.000 -0.003 0.000 0.805 44 D CB -0.863 39.938 40.800 0.002 0.000 1.098 44 D HN 0.391 nan 8.370 nan 0.000 0.426 45 Q N 0.005 119.804 119.800 -0.001 0.000 2.299 45 Q HA 0.364 4.798 4.340 0.157 0.000 0.246 45 Q C 0.377 176.381 176.000 0.007 0.000 0.935 45 Q CA -0.620 55.184 55.803 0.003 0.000 0.887 45 Q CB 1.186 29.923 28.738 -0.000 0.000 1.223 45 Q HN 0.232 nan 8.270 nan 0.000 0.439 46 L N 3.616 124.844 121.223 0.010 0.000 2.312 46 L HA 0.300 4.734 4.340 0.157 0.000 0.287 46 L C -0.844 176.037 176.870 0.019 0.000 1.091 46 L CA 0.785 55.633 54.840 0.012 0.000 0.846 46 L CB -0.312 41.754 42.059 0.011 0.000 1.219 46 L HN 0.561 nan 8.230 nan 0.000 0.439 47 M N 4.066 123.681 119.600 0.025 0.000 2.531 47 M HA 0.810 5.385 4.480 0.157 0.000 0.286 47 M C -0.781 175.549 176.300 0.050 0.000 1.232 47 M CA -0.605 54.719 55.300 0.040 0.000 0.877 47 M CB 2.321 34.953 32.600 0.053 0.000 1.726 47 M HN 0.509 nan 8.290 nan 0.000 0.463 48 A N 1.348 124.205 122.820 0.062 0.000 2.498 48 A HA 0.919 5.333 4.320 0.157 0.000 0.298 48 A C -2.166 175.495 177.584 0.128 0.000 1.075 48 A CA -0.486 51.600 52.037 0.081 0.000 0.714 48 A CB 1.577 20.606 19.000 0.048 0.000 1.299 48 A HN 0.728 nan 8.150 nan 0.000 0.407 49 F N 1.291 121.229 119.950 -0.019 0.000 2.539 49 F HA 0.545 5.166 4.527 0.157 0.000 0.328 49 F C 0.976 176.760 175.800 -0.027 0.000 1.148 49 F CA 0.364 58.343 58.000 -0.036 0.000 0.940 49 F CB 1.854 40.800 39.000 -0.091 0.000 1.194 49 F HN 1.476 nan 8.300 nan 0.000 0.438 50 G N 3.216 112.045 108.800 0.048 0.000 2.225 50 G HA2 0.031 4.086 3.960 0.157 0.000 0.267 50 G HA3 0.031 4.086 3.960 0.157 0.000 0.267 50 G C 1.123 176.064 174.900 0.068 0.000 1.024 50 G CA 0.743 45.893 45.100 0.084 0.000 0.784 50 G HN 2.215 nan 8.290 nan 0.000 0.507 51 G N -2.051 106.778 108.800 0.048 0.000 2.176 51 G HA2 0.050 4.104 3.960 0.157 0.000 0.253 51 G HA3 0.050 4.104 3.960 0.157 0.000 0.253 51 G C 0.541 175.468 174.900 0.045 0.000 0.979 51 G CA 1.446 46.569 45.100 0.037 0.000 0.641 51 G HN 2.267 nan 8.290 nan 0.000 0.530 52 S N -0.281 115.460 115.700 0.068 0.000 2.537 52 S HA 0.685 5.249 4.470 0.157 0.000 0.301 52 S C 1.140 175.774 174.600 0.057 0.000 1.092 52 S CA 0.750 58.982 58.200 0.054 0.000 1.048 52 S CB 1.700 64.930 63.200 0.051 0.000 1.053 52 S HN 1.338 nan 8.310 nan 0.000 0.501 53 S N 2.267 117.987 115.700 0.034 0.000 2.582 53 S HA 0.289 4.853 4.470 0.157 0.000 0.234 53 S C 0.150 174.756 174.600 0.010 0.000 0.961 53 S CA -0.558 57.659 58.200 0.027 0.000 0.953 53 S CB -0.195 63.016 63.200 0.019 0.000 0.800 53 S HN 0.697 nan 8.310 nan 0.000 0.471 54 E N 3.098 123.299 120.200 0.003 0.000 2.442 54 E HA 0.218 4.663 4.350 0.157 0.000 0.260 54 E C -2.521 174.059 176.600 -0.034 0.000 1.148 54 E CA -1.966 54.422 56.400 -0.020 0.000 0.976 54 E CB -0.341 29.340 29.700 -0.031 0.000 0.967 54 E HN 0.198 nan 8.360 nan 0.000 0.454 55 P HA -0.067 nan 4.420 nan 0.000 0.264 55 P C -0.495 176.747 177.300 -0.095 0.000 1.183 55 P CA 0.346 63.411 63.100 -0.059 0.000 0.763 55 P CB 0.294 31.956 31.700 -0.063 0.000 0.807 56 C N 1.102 120.356 119.300 -0.076 0.000 3.320 56 C HA 0.950 5.504 4.460 0.157 0.000 0.335 56 C C -1.199 173.768 174.990 -0.039 0.000 1.430 56 C CA -1.002 57.946 59.018 -0.116 0.000 1.271 56 C CB 1.205 28.901 27.740 -0.072 0.000 1.609 56 C HN 0.667 nan 8.230 nan 0.000 0.457 57 A N 0.791 123.597 122.820 -0.022 0.000 2.520 57 A HA 0.833 5.247 4.320 0.157 0.000 0.298 57 A C -1.594 176.047 177.584 0.094 0.000 1.051 57 A CA -0.467 51.590 52.037 0.034 0.000 0.690 57 A CB 1.049 20.071 19.000 0.037 0.000 1.281 57 A HN 1.107 nan 8.150 nan 0.000 0.402 58 L N 1.397 122.671 121.223 0.085 0.000 2.325 58 L HA 0.601 5.035 4.340 0.157 0.000 0.281 58 L C -0.791 176.087 176.870 0.013 0.000 1.004 58 L CA -0.512 54.393 54.840 0.109 0.000 0.823 58 L CB 1.608 43.735 42.059 0.112 0.000 1.236 58 L HN 0.788 nan 8.230 nan 0.000 0.415 59 C N 0.947 120.249 119.300 0.003 0.000 2.848 59 C HA 0.854 5.408 4.460 0.157 0.000 0.317 59 C C 0.048 174.967 174.990 -0.119 0.000 1.260 59 C CA -0.790 58.147 59.018 -0.135 0.000 1.656 59 C CB 2.083 29.780 27.740 -0.072 0.000 2.174 59 C HN 0.850 nan 8.230 nan 0.000 0.479 60 S N 0.655 116.245 115.700 -0.184 0.000 2.541 60 S HA 0.805 5.369 4.470 0.157 0.000 0.280 60 S C -1.442 173.173 174.600 0.026 0.000 1.112 60 S CA -0.574 57.595 58.200 -0.052 0.000 0.925 60 S CB 1.547 64.829 63.200 0.138 0.000 1.067 60 S HN 0.754 nan 8.310 nan 0.000 0.479 61 L N 2.448 123.682 121.223 0.019 0.000 2.349 61 L HA 0.645 5.080 4.340 0.157 0.000 0.278 61 L C -1.532 175.424 176.870 0.144 0.000 0.996 61 L CA -0.182 54.774 54.840 0.195 0.000 0.825 61 L CB 1.133 43.318 42.059 0.210 0.000 1.243 61 L HN 0.942 nan 8.230 nan 0.000 0.412 62 H N 2.480 121.683 119.070 0.221 0.000 2.457 62 H HA 0.818 5.470 4.556 0.159 0.000 0.335 62 H C -0.658 174.745 175.328 0.126 0.000 1.115 62 H CA -0.233 55.941 56.048 0.210 0.000 1.219 62 H CB 1.855 31.696 29.762 0.131 0.000 1.471 62 H HN 0.607 nan 8.280 nan 0.000 0.491 63 S N 1.993 117.827 115.700 0.224 0.000 2.537 63 S HA 0.409 4.974 4.470 0.157 0.000 0.270 63 S C -1.060 173.600 174.600 0.100 0.000 1.142 63 S CA -0.802 57.470 58.200 0.119 0.000 0.870 63 S CB 0.759 64.008 63.200 0.082 0.000 1.112 63 S HN 0.558 nan 8.310 nan 0.000 0.466 64 I N 4.367 124.958 120.570 0.035 0.000 2.278 64 I HA 0.470 4.735 4.170 0.157 0.000 0.296 64 I C 1.119 177.252 176.117 0.028 0.000 1.121 64 I CA 0.576 61.889 61.300 0.022 0.000 1.267 64 I CB -0.318 37.653 38.000 -0.049 0.000 1.447 64 I HN 1.021 nan 8.210 nan 0.000 0.509 65 G N 5.686 114.519 108.800 0.054 0.000 2.741 65 G HA2 -0.245 3.810 3.960 0.157 0.000 0.222 65 G HA3 -0.245 3.810 3.960 0.157 0.000 0.222 65 G C 0.296 175.240 174.900 0.073 0.000 1.364 65 G CA -0.563 44.568 45.100 0.052 0.000 0.866 65 G HN 0.602 nan 8.290 nan 0.000 0.555 66 K N -2.244 118.198 120.400 0.070 0.000 3.160 66 K HA -0.173 4.242 4.320 0.157 0.000 0.280 66 K C 0.401 177.105 176.600 0.173 0.000 1.154 66 K CA 1.694 58.047 56.287 0.110 0.000 0.822 66 K CB -1.751 30.834 32.500 0.141 0.000 1.239 66 K HN 0.935 nan 8.250 nan 0.000 0.489 67 I N 0.262 120.897 120.570 0.108 0.000 2.406 67 I HA 0.678 4.943 4.170 0.157 0.000 0.290 67 I C 0.988 177.103 176.117 -0.002 0.000 0.999 67 I CA -0.068 61.287 61.300 0.092 0.000 1.124 67 I CB 1.608 39.675 38.000 0.110 0.000 1.289 67 I HN 0.289 nan 8.210 nan 0.000 0.441 68 G N 3.201 111.951 108.800 -0.082 0.000 2.342 68 G HA2 0.403 4.458 3.960 0.157 0.000 0.297 68 G HA3 0.403 4.458 3.960 0.157 0.000 0.297 68 G C 0.391 175.199 174.900 -0.153 0.000 1.313 68 G CA -0.087 44.956 45.100 -0.095 0.000 0.830 68 G HN 0.687 nan 8.290 nan 0.000 0.506 69 G N 0.202 108.933 108.800 -0.115 0.000 2.679 69 G HA2 0.126 4.180 3.960 0.157 0.000 0.217 69 G HA3 0.126 4.180 3.960 0.157 0.000 0.217 69 G C 2.067 176.872 174.900 -0.158 0.000 1.267 69 G CA 2.963 47.993 45.100 -0.117 0.000 0.799 69 G HN 1.708 nan 8.290 nan 0.000 0.606 70 A N -0.219 122.511 122.820 -0.151 0.000 1.930 70 A HA -0.006 4.408 4.320 0.157 0.000 0.217 70 A C 2.374 179.796 177.584 -0.271 0.000 1.175 70 A CA 1.931 53.866 52.037 -0.169 0.000 0.627 70 A CB -0.397 18.525 19.000 -0.131 0.000 0.815 70 A HN 0.516 nan 8.150 nan 0.000 0.443 71 Q N -0.224 119.374 119.800 -0.337 0.000 2.084 71 Q HA -0.178 4.256 4.340 0.157 0.000 0.202 71 Q C 1.752 177.204 176.000 -0.914 0.000 0.978 71 Q CA 1.550 56.991 55.803 -0.603 0.000 0.844 71 Q CB -0.231 28.215 28.738 -0.486 0.000 0.898 71 Q HN 0.621 nan 8.270 nan 0.000 0.426 72 N N 0.450 118.771 118.700 -0.632 0.000 2.244 72 N HA -0.100 4.734 4.740 0.157 0.000 0.183 72 N C 1.509 176.766 175.510 -0.422 0.000 1.016 72 N CA 0.987 53.603 53.050 -0.723 0.000 0.866 72 N CB -0.131 37.889 38.487 -0.779 0.000 0.980 72 N HN 0.196 nan 8.380 nan 0.000 0.430 73 R N 0.020 120.353 120.500 -0.279 0.000 2.092 73 R HA 0.009 4.443 4.340 0.157 0.000 0.231 73 R C 2.224 178.451 176.300 -0.121 0.000 1.119 73 R CA 1.061 57.081 56.100 -0.134 0.000 0.970 73 R CB -0.371 29.865 30.300 -0.106 0.000 0.864 73 R HN 0.142 nan 8.270 nan 0.000 0.440 74 S N -0.055 115.508 115.700 -0.228 0.000 2.368 74 S HA -0.141 4.424 4.470 0.157 0.000 0.224 74 S C 1.727 176.285 174.600 -0.070 0.000 1.029 74 S CA 1.044 59.134 58.200 -0.183 0.000 0.988 74 S CB -0.173 62.861 63.200 -0.276 0.000 0.838 74 S HN 0.278 nan 8.310 nan 0.000 0.462 75 Y N 2.045 122.310 120.300 -0.059 0.000 2.165 75 Y HA -0.020 4.626 4.550 0.160 0.000 0.286 75 Y C 3.030 178.979 175.900 0.083 0.000 1.155 75 Y CA 0.874 58.978 58.100 0.006 0.000 1.164 75 Y CB -1.227 37.265 38.460 0.053 0.000 0.978 75 Y HN 0.235 nan 8.280 nan 0.000 0.513 76 S N -0.338 115.522 115.700 0.267 0.000 2.383 76 S HA -0.180 4.385 4.470 0.157 0.000 0.227 76 S C 2.061 176.740 174.600 0.133 0.000 1.026 76 S CA 1.305 59.653 58.200 0.246 0.000 0.981 76 S CB -0.184 63.154 63.200 0.230 0.000 0.818 76 S HN 0.419 nan 8.310 nan 0.000 0.472 77 K N 0.818 121.266 120.400 0.080 0.000 2.057 77 K HA -0.079 4.336 4.320 0.157 0.000 0.206 77 K C 2.174 178.801 176.600 0.046 0.000 1.050 77 K CA 1.058 57.374 56.287 0.047 0.000 0.935 77 K CB -0.269 32.241 32.500 0.017 0.000 0.715 77 K HN 0.231 nan 8.250 nan 0.000 0.439 78 L N 1.453 122.707 121.223 0.051 0.000 1.994 78 L HA -0.155 4.279 4.340 0.157 0.000 0.208 78 L C 1.951 178.830 176.870 0.014 0.000 1.071 78 L CA 1.657 56.516 54.840 0.031 0.000 0.745 78 L CB -0.390 41.693 42.059 0.041 0.000 0.892 78 L HN 0.212 nan 8.230 nan 0.000 0.431 79 L N -1.663 119.572 121.223 0.019 0.000 2.072 79 L HA -0.198 4.236 4.340 0.157 0.000 0.205 79 L C 2.598 179.508 176.870 0.066 0.000 1.079 79 L CA 1.038 55.867 54.840 -0.018 0.000 0.752 79 L CB -0.725 41.297 42.059 -0.062 0.000 0.906 79 L HN 0.370 nan 8.230 nan 0.000 0.436 80 C N 0.202 119.552 119.300 0.083 0.000 2.425 80 C HA -0.101 4.454 4.460 0.157 0.000 0.277 80 C C 2.917 177.940 174.990 0.055 0.000 1.280 80 C CA 0.902 59.963 59.018 0.073 0.000 1.744 80 C CB -1.504 26.273 27.740 0.061 0.000 1.989 80 C HN 0.707 nan 8.230 nan 0.000 0.491 81 G N 0.330 109.157 108.800 0.046 0.000 2.440 81 G HA2 -0.183 3.871 3.960 0.157 0.000 0.218 81 G HA3 -0.183 3.871 3.960 0.157 0.000 0.218 81 G C 1.554 176.487 174.900 0.055 0.000 1.154 81 G CA 0.673 45.795 45.100 0.038 0.000 0.767 81 G HN 0.529 nan 8.290 nan 0.000 0.552 82 L N -0.162 121.103 121.223 0.071 0.000 2.093 82 L HA 0.060 4.494 4.340 0.157 0.000 0.208 82 L C 2.870 179.855 176.870 0.192 0.000 1.085 82 L CA 0.423 55.338 54.840 0.125 0.000 0.755 82 L CB -0.321 41.798 42.059 0.101 0.000 0.904 82 L HN 0.181 nan 8.230 nan 0.000 0.435 83 L N -0.581 120.745 121.223 0.172 0.000 2.141 83 L HA -0.152 4.283 4.340 0.157 0.000 0.209 83 L C 2.809 179.714 176.870 0.058 0.000 1.094 83 L CA 0.969 55.902 54.840 0.155 0.000 0.763 83 L CB -0.659 41.487 42.059 0.144 0.000 0.908 83 L HN 0.230 nan 8.230 nan 0.000 0.437 84 A N -0.199 122.646 122.820 0.041 0.000 1.897 84 A HA -0.215 4.199 4.320 0.157 0.000 0.215 84 A C 2.283 179.870 177.584 0.006 0.000 1.181 84 A CA 1.557 53.599 52.037 0.008 0.000 0.620 84 A CB -0.383 18.619 19.000 0.003 0.000 0.821 84 A HN 0.430 nan 8.150 nan 0.000 0.443 85 E N -0.938 119.278 120.200 0.028 0.000 2.072 85 E HA -0.168 4.276 4.350 0.157 0.000 0.190 85 E C 2.066 178.674 176.600 0.015 0.000 0.982 85 E CA 0.790 57.204 56.400 0.024 0.000 0.803 85 E CB 0.043 29.767 29.700 0.040 0.000 0.755 85 E HN 0.316 nan 8.360 nan 0.000 0.453 86 R N -0.309 120.207 120.500 0.027 0.000 2.128 86 R HA 0.162 4.596 4.340 0.157 0.000 0.211 86 R C 2.002 178.209 176.300 -0.155 0.000 1.067 86 R CA 0.503 56.583 56.100 -0.033 0.000 1.010 86 R CB 0.009 30.340 30.300 0.051 0.000 0.922 86 R HN 0.267 nan 8.270 nan 0.000 0.457 87 L N 0.107 121.244 121.223 -0.144 0.000 2.766 87 L HA 0.317 4.751 4.340 0.157 0.000 0.242 87 L C -0.049 176.765 176.870 -0.094 0.000 1.136 87 L CA -0.150 54.588 54.840 -0.170 0.000 0.933 87 L CB 0.265 42.206 42.059 -0.197 0.000 1.241 87 L HN 0.050 nan 8.230 nan 0.000 0.522 88 R N 0.592 121.055 120.500 -0.062 0.000 3.525 88 R HA -0.150 4.285 4.340 0.157 0.000 0.276 88 R C -0.340 175.928 176.300 -0.054 0.000 1.116 88 R CA 0.514 56.584 56.100 -0.049 0.000 0.745 88 R CB -2.160 28.110 30.300 -0.050 0.000 1.185 88 R HN 0.300 nan 8.270 nan 0.000 0.454 89 I N 0.315 120.853 120.570 -0.053 0.000 2.331 89 I HA 0.116 4.380 4.170 0.157 0.000 0.292 89 I C 1.034 177.105 176.117 -0.077 0.000 0.998 89 I CA -0.374 60.884 61.300 -0.070 0.000 1.267 89 I CB 1.781 39.744 38.000 -0.063 0.000 1.386 89 I HN 0.039 nan 8.210 nan 0.000 0.476 90 S N 7.085 122.720 115.700 -0.108 0.000 2.533 90 S HA 0.170 4.734 4.470 0.157 0.000 0.282 90 S C -1.466 173.054 174.600 -0.134 0.000 1.304 90 S CA -1.067 57.067 58.200 -0.110 0.000 1.063 90 S CB 0.859 63.984 63.200 -0.125 0.000 0.881 90 S HN 0.369 nan 8.310 nan 0.000 0.493 91 P HA -0.113 nan 4.420 nan 0.000 0.219 91 P C 0.616 177.841 177.300 -0.125 0.000 1.146 91 P CA 1.034 64.091 63.100 -0.073 0.000 0.808 91 P CB -0.050 31.635 31.700 -0.026 0.000 0.779 92 D N -1.488 118.818 120.400 -0.156 0.000 2.336 92 D HA -0.077 4.658 4.640 0.157 0.000 0.229 92 D C 0.913 176.926 176.300 -0.479 0.000 1.061 92 D CA 0.363 54.249 54.000 -0.190 0.000 0.875 92 D CB -0.544 40.195 40.800 -0.101 0.000 0.904 92 D HN 0.162 nan 8.370 nan 0.000 0.525 93 R N 0.053 120.161 120.500 -0.653 0.000 2.700 93 R HA 0.339 4.773 4.340 0.157 0.000 0.377 93 R C -0.889 174.809 176.300 -1.003 0.000 1.130 93 R CA -0.263 55.022 56.100 -1.359 0.000 1.055 93 R CB 1.405 31.189 30.300 -0.860 0.000 1.387 93 R HN -0.012 nan 8.270 nan 0.000 0.580 94 V N 1.235 120.811 119.914 -0.563 0.000 2.588 94 V HA 0.390 4.604 4.120 0.157 0.000 0.304 94 V C -1.039 175.059 176.094 0.008 0.000 1.042 94 V CA -0.895 61.303 62.300 -0.169 0.000 0.877 94 V CB 1.787 33.587 31.823 -0.039 0.000 0.996 94 V HN 0.094 nan 8.190 nan 0.000 0.425 95 Y N 4.313 124.751 120.300 0.229 0.000 2.393 95 Y HA 0.699 5.343 4.550 0.157 0.000 0.341 95 Y C 0.012 175.945 175.900 0.055 0.000 0.988 95 Y CA -1.579 56.618 58.100 0.161 0.000 1.078 95 Y CB 1.903 40.457 38.460 0.156 0.000 1.203 95 Y HN 0.440 nan 8.280 nan 0.000 0.453 96 I N 3.863 124.529 120.570 0.159 0.000 2.439 96 I HA 0.302 4.567 4.170 0.157 0.000 0.285 96 I C -0.730 175.190 176.117 -0.330 0.000 1.021 96 I CA -0.798 60.442 61.300 -0.101 0.000 1.091 96 I CB 1.250 39.142 38.000 -0.180 0.000 1.242 96 I HN 0.486 nan 8.210 nan 0.000 0.439 97 N N 5.632 124.134 118.700 -0.330 0.000 2.444 97 N HA 0.294 5.128 4.740 0.157 0.000 0.271 97 N C -1.188 173.881 175.510 -0.734 0.000 1.069 97 N CA -0.168 52.604 53.050 -0.463 0.000 0.965 97 N CB 0.983 39.283 38.487 -0.311 0.000 1.092 97 N HN 0.330 nan 8.380 nan 0.000 0.476 98 Y N 1.850 121.875 120.300 -0.458 0.000 2.330 98 Y HA 0.330 4.973 4.550 0.156 0.000 0.336 98 Y C -0.459 175.074 175.900 -0.613 0.000 1.036 98 Y CA -0.484 57.402 58.100 -0.358 0.000 1.125 98 Y CB 0.838 39.232 38.460 -0.111 0.000 1.194 98 Y HN 0.366 nan 8.280 nan 0.000 0.469 99 Y N 1.334 121.630 120.300 -0.006 0.000 2.338 99 Y HA 0.229 4.874 4.550 0.157 0.000 0.333 99 Y C -0.465 175.473 175.900 0.062 0.000 0.968 99 Y CA -1.505 56.575 58.100 -0.033 0.000 1.123 99 Y CB 1.366 39.698 38.460 -0.214 0.000 1.165 99 Y HN 0.493 nan 8.280 nan 0.000 0.452 100 D N 4.301 124.821 120.400 0.199 0.000 2.365 100 D HA 0.186 4.921 4.640 0.157 0.000 0.237 100 D C -0.562 175.838 176.300 0.167 0.000 1.190 100 D CA -0.115 53.980 54.000 0.158 0.000 0.867 100 D CB 0.545 41.408 40.800 0.106 0.000 1.050 100 D HN 0.306 nan 8.370 nan 0.000 0.491 101 M N 2.856 122.559 119.600 0.171 0.000 2.216 101 M HA 0.184 4.758 4.480 0.157 0.000 0.356 101 M C 0.515 176.880 176.300 0.107 0.000 1.205 101 M CA -0.532 54.859 55.300 0.152 0.000 1.122 101 M CB 0.817 33.517 32.600 0.166 0.000 1.571 101 M HN 0.319 nan 8.290 nan 0.000 0.464 102 N N 1.444 120.201 118.700 0.096 0.000 2.513 102 N HA 0.178 5.012 4.740 0.157 0.000 0.268 102 N C 0.617 176.183 175.510 0.092 0.000 1.180 102 N CA 0.215 53.313 53.050 0.080 0.000 0.948 102 N CB 1.369 39.898 38.487 0.069 0.000 1.083 102 N HN 0.743 nan 8.380 nan 0.000 0.455 103 A N 3.843 126.719 122.820 0.094 0.000 2.024 103 A HA -0.114 4.301 4.320 0.157 0.000 0.220 103 A C 1.986 179.658 177.584 0.147 0.000 1.164 103 A CA 1.883 54.004 52.037 0.140 0.000 0.643 103 A CB -0.602 18.477 19.000 0.132 0.000 0.806 103 A HN 0.790 nan 8.150 nan 0.000 0.451 104 A N -0.317 122.561 122.820 0.096 0.000 2.119 104 A HA -0.077 4.338 4.320 0.157 0.000 0.217 104 A C 1.479 179.100 177.584 0.061 0.000 1.153 104 A CA 1.262 53.341 52.037 0.070 0.000 0.692 104 A CB -0.567 18.464 19.000 0.051 0.000 0.799 104 A HN 0.708 nan 8.150 nan 0.000 0.458 105 N N -0.850 117.895 118.700 0.074 0.000 2.235 105 N HA 0.239 5.074 4.740 0.157 0.000 0.209 105 N C -1.066 174.486 175.510 0.070 0.000 1.122 105 N CA -0.178 52.907 53.050 0.059 0.000 0.845 105 N CB 1.100 39.621 38.487 0.057 0.000 1.004 105 N HN 0.144 nan 8.380 nan 0.000 0.499 106 V N 1.026 121.007 119.914 0.113 0.000 2.376 106 V HA 0.485 4.699 4.120 0.157 0.000 0.287 106 V C 0.555 176.707 176.094 0.096 0.000 1.015 106 V CA -0.986 61.403 62.300 0.149 0.000 0.834 106 V CB 1.196 33.194 31.823 0.291 0.000 1.001 106 V HN 0.102 nan 8.190 nan 0.000 0.428 107 G N 3.217 112.038 108.800 0.035 0.000 2.420 107 G HA2 0.534 4.588 3.960 0.157 0.000 0.284 107 G HA3 0.534 4.588 3.960 0.157 0.000 0.284 107 G C -1.475 173.430 174.900 0.008 0.000 1.177 107 G CA -0.344 44.738 45.100 -0.031 0.000 0.841 107 G HN 0.835 nan 8.290 nan 0.000 0.527 108 W N 1.993 123.080 121.300 -0.355 0.000 3.818 108 W HA 0.392 5.077 4.660 0.041 0.000 0.283 108 W C -0.112 176.226 176.519 -0.301 0.000 1.265 108 W CA -0.859 56.280 57.345 -0.344 0.000 1.226 108 W CB 0.486 29.599 29.460 -0.578 0.000 1.281 108 W HN 0.817 nan 8.180 nan 0.000 0.539 109 N N 5.243 123.377 118.700 -0.943 0.000 2.714 109 N HA -0.300 4.534 4.740 0.157 0.000 0.253 109 N C 0.195 175.381 175.510 -0.540 0.000 1.024 109 N CA 1.347 53.792 53.050 -1.009 0.000 0.726 109 N CB -0.703 36.656 38.487 -1.880 0.000 0.908 109 N HN 0.768 nan 8.380 nan 0.000 0.542 110 N N -1.861 116.633 118.700 -0.343 0.000 2.936 110 N HA -0.175 4.659 4.740 0.157 0.000 0.236 110 N C -0.335 175.067 175.510 -0.180 0.000 0.930 110 N CA 1.511 54.429 53.050 -0.220 0.000 0.966 110 N CB -1.175 37.191 38.487 -0.200 0.000 1.090 110 N HN 0.605 nan 8.380 nan 0.000 0.592 111 S N -1.779 113.798 115.700 -0.205 0.000 3.121 111 S HA 0.760 5.324 4.470 0.157 0.000 0.324 111 S C -0.586 173.921 174.600 -0.155 0.000 1.192 111 S CA 0.384 58.495 58.200 -0.148 0.000 0.937 111 S CB 1.433 64.555 63.200 -0.130 0.000 1.336 111 S HN 0.374 nan 8.310 nan 0.000 0.664 112 T N -0.973 113.502 114.554 -0.132 0.000 2.888 112 T HA 0.650 5.094 4.350 0.157 0.000 0.288 112 T C -0.348 174.256 174.700 -0.160 0.000 1.063 112 T CA -0.427 61.583 62.100 -0.149 0.000 1.010 112 T CB 0.569 69.419 68.868 -0.031 0.000 1.214 112 T HN 0.303 nan 8.240 nan 0.000 0.533 113 F N 1.010 121.003 119.950 0.071 0.000 2.773 113 F HA 0.544 5.153 4.527 0.138 0.000 0.304 113 F C 1.701 177.517 175.800 0.026 0.000 1.129 113 F CA -0.387 57.635 58.000 0.036 0.000 1.378 113 F CB -0.812 38.168 39.000 -0.033 0.000 1.095 113 F HN 0.826 nan 8.300 nan 0.000 0.565 114 A N 0.000 122.912 122.820 0.154 0.000 2.254 114 A HA 0.000 4.414 4.320 0.157 0.000 0.244 114 A CA 0.000 52.099 52.037 0.104 0.000 0.836 114 A CB 0.000 19.042 19.000 0.070 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486