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 2xkg_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVNWAAVVDD FYQELFKAHP EYQNKFGFKG VALGSLKGNA AYKTQAGKTV DATA SEQUENCE DYINAAIGGS ADAAGLASRH KGRNVGSAEF HNAKACAAKA CSAHGAPDLG DATA SEQUENCE HAIDDILSHL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.231 176.300 -0.115 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 V N 2.305 122.094 119.914 -0.207 0.000 2.617 1 V HA -0.042 4.077 4.120 -0.002 0.000 0.304 1 V C 0.586 176.367 176.094 -0.522 0.000 1.040 1 V CA 0.225 62.234 62.300 -0.484 0.000 1.149 1 V CB 0.188 31.450 31.823 -0.935 0.000 0.914 1 V HN 0.787 nan 8.190 nan 0.000 0.487 2 N N 4.074 122.515 118.700 -0.433 0.000 3.124 2 N HA 0.092 4.831 4.740 -0.002 0.000 0.284 2 N C 0.656 175.997 175.510 -0.282 0.000 1.209 2 N CA -0.030 52.862 53.050 -0.264 0.000 1.149 2 N CB -0.192 38.201 38.487 -0.158 0.000 1.434 2 N HN 0.725 nan 8.380 nan 0.000 0.529 3 W N 1.656 122.919 121.300 -0.062 0.000 2.392 3 W HA -0.093 4.566 4.660 -0.002 0.000 0.279 3 W C 2.134 178.609 176.519 -0.074 0.000 1.225 3 W CA 0.664 57.964 57.345 -0.075 0.000 1.233 3 W CB 0.033 29.464 29.460 -0.049 0.000 1.122 3 W HN 0.519 nan 8.180 nan 0.000 0.561 4 A N 0.510 123.419 122.820 0.148 0.000 1.902 4 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 4 A C 2.063 179.676 177.584 0.049 0.000 1.181 4 A CA 2.183 54.280 52.037 0.100 0.000 0.623 4 A CB -1.139 17.907 19.000 0.076 0.000 0.818 4 A HN 0.202 nan 8.150 nan 0.000 0.443 5 A N -0.695 122.090 122.820 -0.058 0.000 1.929 5 A HA 0.100 4.419 4.320 -0.002 0.000 0.216 5 A C 2.190 179.580 177.584 -0.324 0.000 1.176 5 A CA 1.488 53.433 52.037 -0.153 0.000 0.628 5 A CB -0.774 18.107 19.000 -0.198 0.000 0.816 5 A HN 0.345 nan 8.150 nan 0.000 0.444 6 V N -0.384 119.291 119.914 -0.398 0.000 2.295 6 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 6 V C 2.549 178.687 176.094 0.073 0.000 1.049 6 V CA 2.071 64.248 62.300 -0.205 0.000 1.024 6 V CB -0.768 31.074 31.823 0.032 0.000 0.648 6 V HN 0.361 nan 8.190 nan 0.000 0.447 7 V N 0.104 120.095 119.914 0.127 0.000 2.427 7 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 7 V C 2.282 178.553 176.094 0.295 0.000 1.051 7 V CA 2.048 64.456 62.300 0.181 0.000 1.048 7 V CB -0.669 31.255 31.823 0.168 0.000 0.666 7 V HN 0.574 nan 8.190 nan 0.000 0.456 8 D N 0.086 120.641 120.400 0.259 0.000 2.117 8 D HA -0.167 4.472 4.640 -0.002 0.000 0.197 8 D C 1.895 178.331 176.300 0.228 0.000 0.987 8 D CA 1.454 55.640 54.000 0.309 0.000 0.829 8 D CB -0.302 40.630 40.800 0.220 0.000 0.961 8 D HN 0.405 nan 8.370 nan 0.000 0.460 9 D N -0.293 120.217 120.400 0.183 0.000 2.178 9 D HA -0.115 4.524 4.640 -0.002 0.000 0.202 9 D C 1.821 178.192 176.300 0.118 0.000 0.974 9 D CA 0.186 54.284 54.000 0.164 0.000 0.841 9 D CB -0.371 40.574 40.800 0.242 0.000 0.953 9 D HN 0.191 nan 8.370 nan 0.000 0.478 10 F N 0.726 120.659 119.950 -0.030 0.000 2.095 10 F HA -0.277 4.249 4.527 -0.002 0.000 0.298 10 F C 1.977 177.625 175.800 -0.254 0.000 1.104 10 F CA 1.392 59.293 58.000 -0.165 0.000 1.232 10 F CB -0.528 38.301 39.000 -0.285 0.000 0.987 10 F HN -0.093 nan 8.300 nan 0.000 0.475 11 Y N 0.777 120.916 120.300 -0.268 0.000 2.242 11 Y HA -0.169 4.379 4.550 -0.002 0.000 0.291 11 Y C 2.611 178.272 175.900 -0.397 0.000 1.137 11 Y CA 1.371 59.145 58.100 -0.543 0.000 1.181 11 Y CB -0.934 37.497 38.460 -0.048 0.000 0.989 11 Y HN 0.137 nan 8.280 nan 0.000 0.527 12 Q N 0.398 120.189 119.800 -0.014 0.000 2.061 12 Q HA -0.187 4.152 4.340 -0.002 0.000 0.204 12 Q C 2.023 177.980 176.000 -0.072 0.000 0.984 12 Q CA 1.426 57.230 55.803 0.001 0.000 0.846 12 Q CB -0.343 28.409 28.738 0.022 0.000 0.902 12 Q HN 0.523 nan 8.270 nan 0.000 0.421 13 E N 0.594 120.712 120.200 -0.136 0.000 2.051 13 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 13 E C 2.168 178.642 176.600 -0.211 0.000 0.991 13 E CA 0.575 56.891 56.400 -0.140 0.000 0.799 13 E CB -0.344 29.293 29.700 -0.106 0.000 0.748 13 E HN 0.185 nan 8.360 nan 0.000 0.449 14 L N 0.137 121.090 121.223 -0.451 0.000 2.017 14 L HA -0.141 4.197 4.340 -0.002 0.000 0.208 14 L C 2.084 178.824 176.870 -0.217 0.000 1.073 14 L CA 1.583 56.144 54.840 -0.465 0.000 0.745 14 L CB -0.379 41.077 42.059 -1.005 0.000 0.894 14 L HN -0.044 nan 8.230 nan 0.000 0.432 15 F N -0.402 119.532 119.950 -0.026 0.000 2.512 15 F HA 0.054 4.579 4.527 -0.002 0.000 0.296 15 F C 2.378 178.141 175.800 -0.061 0.000 1.110 15 F CA 0.742 58.742 58.000 0.001 0.000 1.446 15 F CB -0.870 38.163 39.000 0.055 0.000 1.092 15 F HN 0.107 nan 8.300 nan 0.000 0.554 16 K N 0.814 121.255 120.400 0.068 0.000 2.057 16 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 16 K C 2.145 178.678 176.600 -0.112 0.000 1.049 16 K CA 1.417 57.694 56.287 -0.016 0.000 0.931 16 K CB -0.183 32.297 32.500 -0.033 0.000 0.714 16 K HN 0.169 nan 8.250 nan 0.000 0.440 17 A N -0.007 122.690 122.820 -0.205 0.000 2.021 17 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 17 A C 0.273 177.342 177.584 -0.859 0.000 1.163 17 A CA 0.605 52.352 52.037 -0.484 0.000 0.676 17 A CB -0.016 18.680 19.000 -0.505 0.000 0.818 17 A HN 0.408 nan 8.150 nan 0.000 0.453 18 H N -1.527 117.415 119.070 -0.214 0.000 2.439 18 H HA 0.200 4.755 4.556 -0.002 0.000 0.228 18 H C -2.355 172.863 175.328 -0.184 0.000 1.423 18 H CA -1.419 54.378 56.048 -0.419 0.000 1.386 18 H CB 0.528 29.576 29.762 -1.190 0.000 1.641 18 H HN 0.234 nan 8.280 nan 0.000 0.508 19 P HA -0.194 nan 4.420 nan 0.000 0.218 19 P C 1.792 179.154 177.300 0.104 0.000 1.148 19 P CA 1.180 64.328 63.100 0.079 0.000 0.822 19 P CB 0.415 32.126 31.700 0.017 0.000 0.784 20 E N -1.124 119.139 120.200 0.104 0.000 2.268 20 E HA -0.204 4.144 4.350 -0.002 0.000 0.195 20 E C 1.313 178.107 176.600 0.323 0.000 0.995 20 E CA 1.156 57.653 56.400 0.162 0.000 0.836 20 E CB -1.155 28.636 29.700 0.150 0.000 0.763 20 E HN 0.258 nan 8.360 nan 0.000 0.491 21 Y N 1.651 122.111 120.300 0.266 0.000 2.274 21 Y HA -0.111 4.438 4.550 -0.002 0.000 0.290 21 Y C 2.485 178.626 175.900 0.402 0.000 1.145 21 Y CA 1.058 59.381 58.100 0.371 0.000 1.203 21 Y CB -0.835 37.953 38.460 0.547 0.000 0.984 21 Y HN 0.218 nan 8.280 nan 0.000 0.533 22 Q N 0.201 120.165 119.800 0.273 0.000 2.291 22 Q HA -0.149 4.190 4.340 -0.002 0.000 0.205 22 Q C 1.377 177.349 176.000 -0.047 0.000 0.970 22 Q CA 0.844 56.509 55.803 -0.230 0.000 0.876 22 Q CB 0.027 28.329 28.738 -0.727 0.000 0.935 22 Q HN 0.383 nan 8.270 nan 0.000 0.455 23 N N 0.660 119.374 118.700 0.023 0.000 2.453 23 N HA -0.113 4.626 4.740 -0.002 0.000 0.183 23 N C 0.766 176.240 175.510 -0.060 0.000 1.041 23 N CA 0.954 53.992 53.050 -0.020 0.000 0.900 23 N CB 0.067 38.561 38.487 0.012 0.000 0.961 23 N HN 0.273 nan 8.380 nan 0.000 0.443 24 K N -0.642 119.718 120.400 -0.066 0.000 2.459 24 K HA 0.093 4.412 4.320 -0.002 0.000 0.193 24 K C -0.089 176.236 176.600 -0.458 0.000 1.030 24 K CA 0.223 56.355 56.287 -0.259 0.000 1.026 24 K CB 0.220 32.518 32.500 -0.337 0.000 0.809 24 K HN 0.042 nan 8.250 nan 0.000 0.504 25 F N -1.062 118.662 119.950 -0.376 0.000 2.509 25 F HA 0.286 4.812 4.527 -0.001 0.000 0.334 25 F C 1.720 177.181 175.800 -0.566 0.000 1.060 25 F CA -0.891 56.738 58.000 -0.619 0.000 0.997 25 F CB 0.923 39.071 39.000 -1.420 0.000 1.271 25 F HN -0.145 nan 8.300 nan 0.000 0.488 26 G N 0.214 108.883 108.800 -0.218 0.000 2.598 26 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.215 26 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.215 26 G C 0.705 175.607 174.900 0.003 0.000 1.131 26 G CA 0.222 45.284 45.100 -0.064 0.000 0.785 26 G HN 0.535 nan 8.290 nan 0.000 0.539 27 F N 0.066 120.063 119.950 0.079 0.000 2.730 27 F HA 0.500 5.026 4.527 -0.001 0.000 0.295 27 F C 0.771 176.542 175.800 -0.048 0.000 1.143 27 F CA -1.845 56.159 58.000 0.007 0.000 1.367 27 F CB -0.323 38.676 39.000 -0.002 0.000 0.970 27 F HN -0.165 nan 8.300 nan 0.000 0.514 28 K N 1.656 121.980 120.400 -0.127 0.000 2.530 28 K HA 0.234 4.553 4.320 -0.002 0.000 0.280 28 K C 1.395 177.980 176.600 -0.025 0.000 1.004 28 K CA 1.332 57.563 56.287 -0.093 0.000 1.071 28 K CB -0.068 32.380 32.500 -0.087 0.000 0.876 28 K HN 0.701 nan 8.250 nan 0.000 0.487 29 G N 2.072 110.852 108.800 -0.033 0.000 2.199 29 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.254 29 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.254 29 G C -0.003 174.891 174.900 -0.011 0.000 0.982 29 G CA 0.135 45.223 45.100 -0.020 0.000 0.632 29 G HN 0.563 nan 8.290 nan 0.000 0.529 30 V N 1.970 121.888 119.914 0.006 0.000 2.555 30 V HA 0.578 4.697 4.120 -0.002 0.000 0.286 30 V C 1.283 177.354 176.094 -0.038 0.000 1.044 30 V CA -0.153 62.145 62.300 -0.003 0.000 1.026 30 V CB 1.060 32.897 31.823 0.022 0.000 0.981 30 V HN 1.215 nan 8.190 nan 0.000 0.480 31 A N 5.079 127.873 122.820 -0.042 0.000 2.540 31 A HA 0.238 4.556 4.320 -0.002 0.000 0.239 31 A C 1.245 178.784 177.584 -0.076 0.000 1.061 31 A CA -0.124 51.884 52.037 -0.048 0.000 0.758 31 A CB -0.057 18.919 19.000 -0.040 0.000 0.991 31 A HN 0.923 nan 8.150 nan 0.000 0.502 32 L N 2.733 123.920 121.223 -0.060 0.000 2.079 32 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 32 L C 2.494 179.299 176.870 -0.108 0.000 1.081 32 L CA 1.625 56.422 54.840 -0.072 0.000 0.752 32 L CB -0.557 41.496 42.059 -0.010 0.000 0.896 32 L HN 0.896 nan 8.230 nan 0.000 0.433 33 G N -1.130 107.624 108.800 -0.076 0.000 2.848 33 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.208 33 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.208 33 G C 1.334 176.180 174.900 -0.089 0.000 1.152 33 G CA 0.746 45.802 45.100 -0.073 0.000 0.789 33 G HN 0.510 nan 8.290 nan 0.000 0.531 34 S N -0.631 115.001 115.700 -0.114 0.000 2.559 34 S HA 0.231 4.700 4.470 -0.002 0.000 0.226 34 S C 1.891 176.379 174.600 -0.186 0.000 1.000 34 S CA -0.378 57.754 58.200 -0.113 0.000 0.948 34 S CB 0.027 63.183 63.200 -0.073 0.000 0.870 34 S HN 0.203 nan 8.310 nan 0.000 0.497 35 L N 1.390 122.413 121.223 -0.333 0.000 2.043 35 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 35 L C 2.517 179.087 176.870 -0.500 0.000 1.075 35 L CA 1.472 55.927 54.840 -0.643 0.000 0.752 35 L CB -0.530 40.765 42.059 -1.274 0.000 0.891 35 L HN 0.309 nan 8.230 nan 0.000 0.432 36 K N -0.231 119.983 120.400 -0.310 0.000 2.360 36 K HA -0.093 4.226 4.320 -0.002 0.000 0.201 36 K C 1.676 178.280 176.600 0.007 0.000 1.046 36 K CA 1.000 57.258 56.287 -0.048 0.000 0.945 36 K CB -0.238 32.255 32.500 -0.012 0.000 0.750 36 K HN 0.403 nan 8.250 nan 0.000 0.464 37 G N 0.704 109.482 108.800 -0.036 0.000 3.284 37 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.236 37 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.236 37 G C -0.145 174.761 174.900 0.010 0.000 1.158 37 G CA -0.335 44.762 45.100 -0.005 0.000 0.774 37 G HN 0.115 nan 8.290 nan 0.000 0.545 38 N N 0.478 119.190 118.700 0.020 0.000 2.392 38 N HA 0.401 5.140 4.740 -0.002 0.000 0.283 38 N C 1.199 176.766 175.510 0.096 0.000 1.003 38 N CA -0.002 53.079 53.050 0.051 0.000 0.892 38 N CB 1.975 40.483 38.487 0.034 0.000 1.193 38 N HN -0.092 nan 8.380 nan 0.000 0.487 39 A N 3.909 126.780 122.820 0.086 0.000 1.902 39 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 39 A C 2.057 179.703 177.584 0.105 0.000 1.181 39 A CA 1.912 53.997 52.037 0.080 0.000 0.623 39 A CB -0.718 18.320 19.000 0.063 0.000 0.818 39 A HN 0.782 nan 8.150 nan 0.000 0.443 40 A N -1.462 121.454 122.820 0.160 0.000 1.902 40 A HA -0.129 4.189 4.320 -0.002 0.000 0.217 40 A C 2.150 179.901 177.584 0.279 0.000 1.181 40 A CA 1.707 53.888 52.037 0.239 0.000 0.623 40 A CB -0.807 18.382 19.000 0.314 0.000 0.818 40 A HN 0.752 nan 8.150 nan 0.000 0.443 41 Y N 0.721 121.038 120.300 0.029 0.000 2.200 41 Y HA -0.168 4.381 4.550 -0.002 0.000 0.290 41 Y C 2.216 178.001 175.900 -0.191 0.000 1.137 41 Y CA 2.168 60.021 58.100 -0.412 0.000 1.163 41 Y CB -0.250 37.751 38.460 -0.765 0.000 0.988 41 Y HN 0.268 nan 8.280 nan 0.000 0.518 42 K N -0.755 119.593 120.400 -0.087 0.000 2.063 42 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 42 K C 2.029 178.552 176.600 -0.128 0.000 1.048 42 K CA 2.049 58.274 56.287 -0.104 0.000 0.928 42 K CB -0.406 32.107 32.500 0.022 0.000 0.713 42 K HN 0.281 nan 8.250 nan 0.000 0.442 43 T N 0.829 115.353 114.554 -0.050 0.000 2.777 43 T HA -0.186 4.163 4.350 -0.002 0.000 0.266 43 T C 1.877 176.565 174.700 -0.020 0.000 1.040 43 T CA 1.554 63.649 62.100 -0.010 0.000 1.141 43 T CB -0.153 68.739 68.868 0.040 0.000 0.868 43 T HN 0.220 nan 8.240 nan 0.000 0.444 44 Q N 1.443 121.222 119.800 -0.035 0.000 2.079 44 Q HA 0.088 4.427 4.340 -0.002 0.000 0.200 44 Q C 2.278 178.235 176.000 -0.071 0.000 0.974 44 Q CA 1.867 57.682 55.803 0.021 0.000 0.840 44 Q CB -0.739 28.102 28.738 0.172 0.000 0.898 44 Q HN 0.461 nan 8.270 nan 0.000 0.430 45 A N -0.089 122.509 122.820 -0.371 0.000 1.933 45 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 45 A C 2.297 179.863 177.584 -0.031 0.000 1.175 45 A CA 1.607 53.512 52.037 -0.221 0.000 0.628 45 A CB -1.406 17.258 19.000 -0.559 0.000 0.814 45 A HN 0.567 nan 8.150 nan 0.000 0.444 46 G N -0.290 108.478 108.800 -0.054 0.000 2.422 46 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 46 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 46 G C 1.669 176.597 174.900 0.046 0.000 1.146 46 G CA 1.088 46.193 45.100 0.009 0.000 0.769 46 G HN 0.583 nan 8.290 nan 0.000 0.547 47 K N -0.135 120.302 120.400 0.063 0.000 2.057 47 K HA -0.060 4.259 4.320 -0.002 0.000 0.207 47 K C 2.774 179.457 176.600 0.139 0.000 1.049 47 K CA 1.556 57.903 56.287 0.100 0.000 0.931 47 K CB -0.323 32.245 32.500 0.114 0.000 0.714 47 K HN 0.219 nan 8.250 nan 0.000 0.440 48 T N 1.196 115.845 114.554 0.159 0.000 2.708 48 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 48 T C 2.060 176.809 174.700 0.081 0.000 1.037 48 T CA 1.216 63.413 62.100 0.161 0.000 1.146 48 T CB -0.248 68.764 68.868 0.240 0.000 0.865 48 T HN -0.063 nan 8.240 nan 0.000 0.435 49 V N 2.274 122.229 119.914 0.067 0.000 2.287 49 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 49 V C 2.381 178.466 176.094 -0.015 0.000 1.053 49 V CA 1.889 64.206 62.300 0.029 0.000 1.027 49 V CB -0.640 31.230 31.823 0.078 0.000 0.646 49 V HN 0.435 nan 8.190 nan 0.000 0.447 50 D N -1.264 119.152 120.400 0.026 0.000 2.149 50 D HA -0.212 4.427 4.640 -0.002 0.000 0.198 50 D C 1.914 178.194 176.300 -0.034 0.000 0.990 50 D CA 1.563 55.565 54.000 0.004 0.000 0.839 50 D CB -0.301 40.521 40.800 0.036 0.000 0.948 50 D HN 0.611 nan 8.370 nan 0.000 0.460 51 Y N 1.091 121.349 120.300 -0.071 0.000 2.242 51 Y HA -0.104 4.445 4.550 -0.002 0.000 0.291 51 Y C 2.213 178.006 175.900 -0.179 0.000 1.137 51 Y CA 1.061 59.106 58.100 -0.091 0.000 1.181 51 Y CB -0.224 38.208 38.460 -0.048 0.000 0.989 51 Y HN -0.104 nan 8.280 nan 0.000 0.527 52 I N 0.310 120.753 120.570 -0.212 0.000 2.226 52 I HA -0.368 3.801 4.170 -0.002 0.000 0.245 52 I C 1.782 177.578 176.117 -0.535 0.000 1.100 52 I CA 1.996 63.016 61.300 -0.467 0.000 1.374 52 I CB -0.475 37.133 38.000 -0.653 0.000 1.057 52 I HN 0.317 nan 8.210 nan 0.000 0.413 53 N N 0.443 118.906 118.700 -0.395 0.000 2.244 53 N HA -0.097 4.642 4.740 -0.002 0.000 0.183 53 N C 1.905 177.271 175.510 -0.241 0.000 1.016 53 N CA 0.990 53.877 53.050 -0.271 0.000 0.866 53 N CB -0.107 38.305 38.487 -0.125 0.000 0.980 53 N HN 0.324 nan 8.380 nan 0.000 0.430 54 A N 1.014 123.653 122.820 -0.302 0.000 1.929 54 A HA 0.078 4.397 4.320 -0.002 0.000 0.216 54 A C 2.295 179.662 177.584 -0.362 0.000 1.176 54 A CA 1.454 53.306 52.037 -0.307 0.000 0.628 54 A CB -0.741 18.054 19.000 -0.343 0.000 0.816 54 A HN 0.316 nan 8.150 nan 0.000 0.444 55 A N 0.069 122.573 122.820 -0.527 0.000 1.902 55 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 55 A C 2.089 179.543 177.584 -0.217 0.000 1.181 55 A CA 1.566 53.359 52.037 -0.406 0.000 0.623 55 A CB -0.597 18.125 19.000 -0.462 0.000 0.818 55 A HN 0.491 nan 8.150 nan 0.000 0.443 56 I N -0.467 119.974 120.570 -0.215 0.000 2.315 56 I HA -0.143 4.025 4.170 -0.002 0.000 0.248 56 I C 2.502 178.583 176.117 -0.060 0.000 1.117 56 I CA 1.068 62.313 61.300 -0.092 0.000 1.404 56 I CB -0.370 37.578 38.000 -0.087 0.000 1.071 56 I HN 0.394 nan 8.210 nan 0.000 0.419 57 G N -0.364 108.380 108.800 -0.092 0.000 2.650 57 G HA2 0.169 4.128 3.960 -0.002 0.000 0.214 57 G HA3 0.169 4.128 3.960 -0.002 0.000 0.214 57 G C 1.350 176.214 174.900 -0.060 0.000 1.136 57 G CA 0.642 45.705 45.100 -0.062 0.000 0.789 57 G HN 0.557 nan 8.290 nan 0.000 0.536 58 G N -0.446 108.306 108.800 -0.081 0.000 2.163 58 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.213 58 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.213 58 G C 1.186 176.045 174.900 -0.069 0.000 0.991 58 G CA 0.946 46.009 45.100 -0.061 0.000 0.653 58 G HN 1.326 nan 8.290 nan 0.000 0.518 59 S N -0.730 114.911 115.700 -0.098 0.000 2.539 59 S HA 0.701 5.170 4.470 -0.002 0.000 0.221 59 S C 1.276 175.811 174.600 -0.107 0.000 0.987 59 S CA 1.235 59.384 58.200 -0.085 0.000 0.929 59 S CB 0.604 63.758 63.200 -0.075 0.000 0.832 59 S HN 1.872 nan 8.310 nan 0.000 0.492 60 A N 1.981 124.693 122.820 -0.179 0.000 2.511 60 A HA 0.351 4.670 4.320 -0.002 0.000 0.242 60 A C 0.090 177.643 177.584 -0.052 0.000 1.069 60 A CA -0.018 51.876 52.037 -0.237 0.000 0.763 60 A CB -0.085 18.600 19.000 -0.525 0.000 1.001 60 A HN 0.356 nan 8.150 nan 0.000 0.498 61 D N 2.354 122.785 120.400 0.052 0.000 2.518 61 D HA 0.482 5.121 4.640 -0.002 0.000 0.230 61 D C 1.036 177.397 176.300 0.103 0.000 1.138 61 D CA 0.363 54.395 54.000 0.053 0.000 0.964 61 D CB 0.404 41.222 40.800 0.031 0.000 1.011 61 D HN 0.471 nan 8.370 nan 0.000 0.517 62 A N 3.062 125.941 122.820 0.099 0.000 1.933 62 A HA -0.023 4.295 4.320 -0.002 0.000 0.218 62 A C 2.164 179.693 177.584 -0.092 0.000 1.175 62 A CA 1.617 53.718 52.037 0.106 0.000 0.628 62 A CB -0.459 18.644 19.000 0.172 0.000 0.814 62 A HN 0.564 nan 8.150 nan 0.000 0.444 63 A N -0.513 122.084 122.820 -0.372 0.000 1.933 63 A HA 0.139 4.457 4.320 -0.002 0.000 0.218 63 A C 2.369 179.794 177.584 -0.265 0.000 1.175 63 A CA 1.843 53.483 52.037 -0.662 0.000 0.628 63 A CB -1.249 17.250 19.000 -0.836 0.000 0.814 63 A HN 0.698 nan 8.150 nan 0.000 0.444 64 G N -0.548 108.162 108.800 -0.150 0.000 2.408 64 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.217 64 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.217 64 G C 1.470 176.343 174.900 -0.045 0.000 1.150 64 G CA 1.076 46.131 45.100 -0.075 0.000 0.776 64 G HN 0.422 nan 8.290 nan 0.000 0.542 65 L N 1.165 122.364 121.223 -0.039 0.000 2.056 65 L HA 0.233 4.572 4.340 -0.002 0.000 0.207 65 L C 3.092 179.971 176.870 0.015 0.000 1.078 65 L CA 1.925 56.745 54.840 -0.034 0.000 0.749 65 L CB -0.547 41.371 42.059 -0.236 0.000 0.901 65 L HN 0.219 nan 8.230 nan 0.000 0.433 66 A N -1.706 121.043 122.820 -0.118 0.000 1.902 66 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 66 A C 2.531 180.088 177.584 -0.044 0.000 1.181 66 A CA 1.995 53.937 52.037 -0.158 0.000 0.623 66 A CB -1.151 17.761 19.000 -0.147 0.000 0.818 66 A HN 0.490 nan 8.150 nan 0.000 0.443 67 S N -0.824 114.846 115.700 -0.050 0.000 2.382 67 S HA -0.172 4.297 4.470 -0.002 0.000 0.228 67 S C 2.163 176.748 174.600 -0.025 0.000 1.027 67 S CA 1.495 59.673 58.200 -0.036 0.000 0.991 67 S CB -0.314 62.855 63.200 -0.052 0.000 0.823 67 S HN 0.603 nan 8.310 nan 0.000 0.469 68 R N -0.829 119.655 120.500 -0.026 0.000 2.115 68 R HA -0.030 4.309 4.340 -0.002 0.000 0.230 68 R C 2.164 178.389 176.300 -0.125 0.000 1.111 68 R CA 1.632 57.687 56.100 -0.075 0.000 0.976 68 R CB -0.331 29.911 30.300 -0.096 0.000 0.870 68 R HN 0.549 nan 8.270 nan 0.000 0.445 69 H N 0.155 119.205 119.070 -0.033 0.000 2.395 69 H HA 0.018 4.574 4.556 -0.001 0.000 0.299 69 H C 1.738 177.063 175.328 -0.005 0.000 1.070 69 H CA 1.222 57.281 56.048 0.018 0.000 1.356 69 H CB 0.187 30.041 29.762 0.153 0.000 1.401 69 H HN 0.038 nan 8.280 nan 0.000 0.524 70 K N -0.186 120.260 120.400 0.077 0.000 2.103 70 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 70 K C 2.248 178.843 176.600 -0.007 0.000 1.048 70 K CA 1.138 57.440 56.287 0.026 0.000 0.930 70 K CB -0.253 32.250 32.500 0.006 0.000 0.716 70 K HN 0.366 nan 8.250 nan 0.000 0.444 71 G N 0.870 109.651 108.800 -0.031 0.000 2.559 71 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 71 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 71 G C 1.210 176.066 174.900 -0.074 0.000 1.126 71 G CA 0.169 45.238 45.100 -0.053 0.000 0.778 71 G HN 0.120 nan 8.290 nan 0.000 0.543 72 R N 0.168 120.617 120.500 -0.085 0.000 2.546 72 R HA 0.134 4.473 4.340 -0.002 0.000 0.320 72 R C 0.242 176.497 176.300 -0.074 0.000 1.021 72 R CA -0.502 55.532 56.100 -0.111 0.000 1.088 72 R CB -0.302 29.885 30.300 -0.189 0.000 1.278 72 R HN 0.156 nan 8.270 nan 0.000 0.557 73 N N 0.437 119.115 118.700 -0.037 0.000 2.740 73 N HA -0.139 4.600 4.740 -0.002 0.000 0.248 73 N C -0.894 174.609 175.510 -0.012 0.000 1.062 73 N CA 0.716 53.756 53.050 -0.018 0.000 0.704 73 N CB -1.312 37.162 38.487 -0.022 0.000 0.968 73 N HN -0.000 nan 8.380 nan 0.000 0.547 74 V N -0.478 119.449 119.914 0.021 0.000 2.384 74 V HA 0.839 4.958 4.120 -0.002 0.000 0.287 74 V C 1.149 177.331 176.094 0.148 0.000 1.020 74 V CA 0.026 62.362 62.300 0.060 0.000 0.850 74 V CB 1.766 33.668 31.823 0.132 0.000 0.987 74 V HN 0.395 nan 8.190 nan 0.000 0.436 75 G N 2.043 110.917 108.800 0.124 0.000 3.247 75 G HA2 0.379 4.338 3.960 -0.002 0.000 0.199 75 G HA3 0.379 4.338 3.960 -0.002 0.000 0.199 75 G C 0.880 175.893 174.900 0.188 0.000 1.172 75 G CA 0.576 45.753 45.100 0.129 0.000 0.844 75 G HN 0.504 nan 8.290 nan 0.000 0.619 76 S N -0.653 115.126 115.700 0.131 0.000 2.368 76 S HA -0.051 4.418 4.470 -0.002 0.000 0.225 76 S C 2.617 177.377 174.600 0.266 0.000 1.030 76 S CA 2.140 60.444 58.200 0.174 0.000 0.999 76 S CB -0.681 62.616 63.200 0.163 0.000 0.844 76 S HN 0.926 nan 8.310 nan 0.000 0.459 77 A N 0.966 123.904 122.820 0.196 0.000 1.877 77 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 77 A C 1.931 179.604 177.584 0.148 0.000 1.186 77 A CA 1.966 54.112 52.037 0.182 0.000 0.620 77 A CB -0.866 18.206 19.000 0.120 0.000 0.822 77 A HN 0.602 nan 8.150 nan 0.000 0.443 78 E N -0.853 119.388 120.200 0.069 0.000 2.077 78 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 78 E C 1.555 178.084 176.600 -0.118 0.000 0.989 78 E CA 1.379 57.724 56.400 -0.093 0.000 0.800 78 E CB -0.383 29.106 29.700 -0.352 0.000 0.746 78 E HN 0.689 nan 8.360 nan 0.000 0.452 79 F N -0.003 119.907 119.950 -0.068 0.000 2.259 79 F HA -0.124 4.401 4.527 -0.002 0.000 0.298 79 F C 2.300 178.027 175.800 -0.121 0.000 1.088 79 F CA 1.089 59.018 58.000 -0.118 0.000 1.358 79 F CB -0.024 38.852 39.000 -0.208 0.000 1.040 79 F HN 0.177 nan 8.300 nan 0.000 0.505 80 H N -0.116 119.036 119.070 0.137 0.000 2.357 80 H HA -0.098 4.457 4.556 -0.002 0.000 0.301 80 H C 1.767 177.135 175.328 0.066 0.000 1.082 80 H CA 1.715 57.818 56.048 0.091 0.000 1.342 80 H CB -0.644 29.163 29.762 0.074 0.000 1.389 80 H HN 0.399 nan 8.280 nan 0.000 0.511 81 N N 0.484 119.269 118.700 0.142 0.000 2.120 81 N HA -0.120 4.619 4.740 -0.002 0.000 0.188 81 N C 2.161 177.718 175.510 0.078 0.000 1.024 81 N CA 0.881 53.975 53.050 0.074 0.000 0.852 81 N CB -0.016 38.390 38.487 -0.136 0.000 1.003 81 N HN 0.219 nan 8.380 nan 0.000 0.424 82 A N 1.606 124.446 122.820 0.034 0.000 1.902 82 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 82 A C 2.067 179.756 177.584 0.175 0.000 1.181 82 A CA 1.360 53.469 52.037 0.120 0.000 0.623 82 A CB -0.484 18.482 19.000 -0.058 0.000 0.818 82 A HN 0.200 nan 8.150 nan 0.000 0.443 83 K N -0.408 120.050 120.400 0.096 0.000 2.063 83 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 83 K C 2.125 178.794 176.600 0.115 0.000 1.048 83 K CA 1.326 57.665 56.287 0.088 0.000 0.928 83 K CB -0.308 32.236 32.500 0.073 0.000 0.713 83 K HN 0.414 nan 8.250 nan 0.000 0.442 84 A N 0.332 123.228 122.820 0.126 0.000 1.930 84 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 84 A C 2.359 180.012 177.584 0.116 0.000 1.175 84 A CA 1.521 53.627 52.037 0.116 0.000 0.627 84 A CB -0.778 18.291 19.000 0.115 0.000 0.815 84 A HN 0.537 nan 8.150 nan 0.000 0.443 85 C N -1.065 118.315 119.300 0.132 0.000 2.457 85 C HA 0.148 4.607 4.460 -0.002 0.000 0.278 85 C C 3.278 178.412 174.990 0.239 0.000 1.309 85 C CA 0.607 59.694 59.018 0.115 0.000 1.735 85 C CB -1.221 26.497 27.740 -0.036 0.000 1.992 85 C HN 0.698 nan 8.230 nan 0.000 0.493 86 A N 0.632 123.652 122.820 0.334 0.000 1.969 86 A HA 0.118 4.437 4.320 -0.002 0.000 0.218 86 A C 2.346 180.021 177.584 0.151 0.000 1.169 86 A CA 1.857 54.035 52.037 0.236 0.000 0.635 86 A CB -0.757 18.240 19.000 -0.006 0.000 0.810 86 A HN 0.550 nan 8.150 nan 0.000 0.445 87 A N 0.085 122.981 122.820 0.127 0.000 1.902 87 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 87 A C 2.110 179.759 177.584 0.108 0.000 1.181 87 A CA 1.814 53.916 52.037 0.109 0.000 0.623 87 A CB -0.406 18.650 19.000 0.093 0.000 0.818 87 A HN 0.552 nan 8.150 nan 0.000 0.443 88 K N -0.343 120.120 120.400 0.106 0.000 2.025 88 K HA -0.030 4.289 4.320 -0.002 0.000 0.207 88 K C 2.341 179.010 176.600 0.115 0.000 1.049 88 K CA 1.109 57.450 56.287 0.090 0.000 0.933 88 K CB -0.332 32.210 32.500 0.070 0.000 0.714 88 K HN 0.426 nan 8.250 nan 0.000 0.438 89 A N 1.128 124.043 122.820 0.158 0.000 1.902 89 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 89 A C 2.425 180.158 177.584 0.248 0.000 1.181 89 A CA 1.462 53.627 52.037 0.215 0.000 0.623 89 A CB -0.975 18.170 19.000 0.242 0.000 0.818 89 A HN 0.408 nan 8.150 nan 0.000 0.443 90 C N -0.877 118.543 119.300 0.199 0.000 2.429 90 C HA -0.049 4.410 4.460 -0.002 0.000 0.277 90 C C 3.256 178.327 174.990 0.136 0.000 1.262 90 C CA 1.287 60.417 59.018 0.185 0.000 1.733 90 C CB -1.231 26.627 27.740 0.197 0.000 2.010 90 C HN 0.608 nan 8.230 nan 0.000 0.483 91 S N 0.961 116.724 115.700 0.106 0.000 2.382 91 S HA -0.115 4.354 4.470 -0.002 0.000 0.228 91 S C 2.098 176.714 174.600 0.027 0.000 1.027 91 S CA 1.316 59.552 58.200 0.060 0.000 0.991 91 S CB -0.414 62.816 63.200 0.049 0.000 0.823 91 S HN 0.720 nan 8.310 nan 0.000 0.469 92 A N 0.589 123.427 122.820 0.030 0.000 2.121 92 A HA -0.097 4.221 4.320 -0.002 0.000 0.218 92 A C 1.471 178.882 177.584 -0.288 0.000 1.154 92 A CA 1.056 53.036 52.037 -0.095 0.000 0.679 92 A CB -0.441 18.510 19.000 -0.080 0.000 0.795 92 A HN 0.592 nan 8.150 nan 0.000 0.458 93 H N -1.582 117.475 119.070 -0.020 0.000 2.755 93 H HA 0.246 4.801 4.556 -0.002 0.000 0.273 93 H C 1.445 176.727 175.328 -0.077 0.000 1.055 93 H CA 0.356 56.370 56.048 -0.057 0.000 1.191 93 H CB 0.233 29.942 29.762 -0.088 0.000 1.536 93 H HN 0.573 nan 8.280 nan 0.000 0.529 94 G N 1.766 110.573 108.800 0.011 0.000 2.305 94 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.287 94 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.287 94 G C 0.340 175.227 174.900 -0.022 0.000 1.036 94 G CA 0.454 45.551 45.100 -0.006 0.000 0.887 94 G HN 0.625 nan 8.290 nan 0.000 0.505 95 A N -0.078 122.729 122.820 -0.021 0.000 2.295 95 A HA 0.887 5.206 4.320 -0.002 0.000 0.318 95 A C -1.484 176.133 177.584 0.054 0.000 1.134 95 A CA -1.418 50.561 52.037 -0.098 0.000 0.827 95 A CB 0.884 19.717 19.000 -0.279 0.000 1.136 95 A HN 0.201 nan 8.150 nan 0.000 0.493 96 P HA 0.185 nan 4.420 nan 0.000 0.267 96 P C -0.709 176.764 177.300 0.288 0.000 1.200 96 P CA -0.023 63.202 63.100 0.209 0.000 0.772 96 P CB 0.281 32.137 31.700 0.260 0.000 0.855 97 D N 0.999 121.531 120.400 0.220 0.000 2.357 97 D HA 0.060 4.699 4.640 -0.002 0.000 0.242 97 D C 0.167 176.592 176.300 0.208 0.000 1.153 97 D CA -0.224 53.897 54.000 0.202 0.000 0.918 97 D CB 0.262 41.151 40.800 0.148 0.000 1.181 97 D HN 0.228 nan 8.370 nan 0.000 0.435 98 L N 1.691 122.953 121.223 0.065 0.000 2.818 98 L HA 0.317 4.656 4.340 -0.002 0.000 0.243 98 L C 2.114 178.863 176.870 -0.202 0.000 1.185 98 L CA -0.198 54.541 54.840 -0.169 0.000 0.988 98 L CB 0.207 42.138 42.059 -0.213 0.000 1.292 98 L HN 0.769 nan 8.230 nan 0.000 0.519 99 G N 0.386 109.184 108.800 -0.003 0.000 2.440 99 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 99 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 99 G C 1.481 176.388 174.900 0.011 0.000 1.154 99 G CA 1.041 46.158 45.100 0.028 0.000 0.767 99 G HN 0.582 nan 8.290 nan 0.000 0.552 100 H N 0.582 119.653 119.070 0.000 0.000 2.353 100 H HA 0.137 4.692 4.556 -0.002 0.000 0.300 100 H C 2.647 177.966 175.328 -0.016 0.000 1.090 100 H CA 1.344 57.388 56.048 -0.008 0.000 1.327 100 H CB -1.054 28.704 29.762 -0.006 0.000 1.383 100 H HN 0.326 nan 8.280 nan 0.000 0.508 101 A N 1.784 124.278 122.820 -0.542 0.000 1.902 101 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 101 A C 2.755 180.265 177.584 -0.123 0.000 1.181 101 A CA 1.416 53.278 52.037 -0.292 0.000 0.623 101 A CB -0.801 17.975 19.000 -0.373 0.000 0.818 101 A HN 0.376 nan 8.150 nan 0.000 0.443 102 I N -0.223 120.268 120.570 -0.133 0.000 2.394 102 I HA -0.189 3.979 4.170 -0.002 0.000 0.251 102 I C 1.646 177.713 176.117 -0.083 0.000 1.136 102 I CA 1.115 62.377 61.300 -0.063 0.000 1.425 102 I CB -0.414 37.566 38.000 -0.033 0.000 1.079 102 I HN 0.210 nan 8.210 nan 0.000 0.425 103 D N 1.044 121.403 120.400 -0.068 0.000 2.144 103 D HA -0.183 4.456 4.640 -0.002 0.000 0.199 103 D C 1.735 177.984 176.300 -0.085 0.000 0.984 103 D CA 1.237 55.198 54.000 -0.066 0.000 0.834 103 D CB -0.313 40.480 40.800 -0.010 0.000 0.955 103 D HN 0.284 nan 8.370 nan 0.000 0.465 104 D N 0.154 120.521 120.400 -0.056 0.000 2.144 104 D HA -0.082 4.557 4.640 -0.002 0.000 0.199 104 D C 2.280 178.557 176.300 -0.037 0.000 0.984 104 D CA 0.407 54.385 54.000 -0.036 0.000 0.834 104 D CB -0.193 40.621 40.800 0.023 0.000 0.955 104 D HN 0.295 nan 8.370 nan 0.000 0.465 105 I N 0.387 120.903 120.570 -0.090 0.000 2.252 105 I HA -0.212 3.956 4.170 -0.002 0.000 0.245 105 I C 2.394 178.334 176.117 -0.294 0.000 1.102 105 I CA 0.591 61.762 61.300 -0.214 0.000 1.385 105 I CB -0.152 37.569 38.000 -0.464 0.000 1.064 105 I HN -0.049 nan 8.210 nan 0.000 0.414 106 L N 0.585 121.635 121.223 -0.288 0.000 2.187 106 L HA -0.205 4.134 4.340 -0.002 0.000 0.213 106 L C 2.703 179.460 176.870 -0.189 0.000 1.100 106 L CA 1.561 56.250 54.840 -0.252 0.000 0.765 106 L CB -0.506 41.410 42.059 -0.238 0.000 0.904 106 L HN 0.398 nan 8.230 nan 0.000 0.437 107 S N -1.990 113.571 115.700 -0.231 0.000 2.474 107 S HA -0.148 4.320 4.470 -0.002 0.000 0.235 107 S C 1.556 175.903 174.600 -0.421 0.000 0.997 107 S CA 0.620 58.632 58.200 -0.313 0.000 0.949 107 S CB -0.361 62.612 63.200 -0.378 0.000 0.766 107 S HN 0.492 nan 8.310 nan 0.000 0.517 108 H N 0.153 119.157 119.070 -0.109 0.000 2.652 108 H HA 0.503 5.057 4.556 -0.002 0.000 0.274 108 H C 0.370 175.631 175.328 -0.110 0.000 1.021 108 H CA -0.172 55.816 56.048 -0.099 0.000 1.187 108 H CB 0.248 29.946 29.762 -0.106 0.000 1.505 108 H HN 0.380 nan 8.280 nan 0.000 0.530 109 L N 0.000 121.187 121.223 -0.060 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 109 L CA 0.000 54.804 54.840 -0.061 0.000 0.813 109 L CB 0.000 41.983 42.059 -0.126 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502