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 2aw7_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 K N -0.202 120.202 120.400 0.006 0.000 5.422 2 K HA -0.162 4.158 4.320 0.000 0.000 0.441 2 K C 0.686 177.294 176.600 0.012 0.000 1.132 2 K CA 0.973 57.265 56.287 0.008 0.000 1.304 2 K CB -0.865 31.640 32.500 0.010 0.000 1.710 2 K HN 0.628 nan 8.250 nan 0.000 0.405 3 Q N 0.862 120.668 119.800 0.011 0.000 2.028 3 Q HA -0.261 4.079 4.340 0.000 0.000 0.215 3 Q C 1.883 177.892 176.000 0.014 0.000 1.041 3 Q CA 3.104 58.914 55.803 0.012 0.000 0.897 3 Q CB -0.567 28.177 28.738 0.010 0.000 1.017 3 Q HN 0.710 nan 8.270 nan 0.000 0.418 4 S N -1.207 114.500 115.700 0.013 0.000 2.380 4 S HA -0.273 4.197 4.470 0.000 0.000 0.229 4 S C 1.839 176.449 174.600 0.017 0.000 1.050 4 S CA 2.075 60.283 58.200 0.013 0.000 1.100 4 S CB -0.401 62.806 63.200 0.011 0.000 0.984 4 S HN 0.493 nan 8.310 nan 0.000 0.434 5 M N 0.877 120.488 119.600 0.018 0.000 2.279 5 M HA -0.081 4.399 4.480 0.000 0.000 0.264 5 M C 2.258 178.575 176.300 0.028 0.000 1.062 5 M CA 1.592 56.906 55.300 0.023 0.000 1.099 5 M CB -0.491 32.123 32.600 0.024 0.000 1.394 5 M HN 0.486 nan 8.290 nan 0.000 0.426 6 K N 0.055 120.471 120.400 0.027 0.000 2.057 6 K HA -0.080 4.240 4.320 0.000 0.000 0.206 6 K C 1.595 178.213 176.600 0.030 0.000 1.050 6 K CA 1.395 57.700 56.287 0.031 0.000 0.935 6 K CB -0.072 32.444 32.500 0.026 0.000 0.715 6 K HN 0.289 nan 8.250 nan 0.000 0.439 7 A N 1.353 124.188 122.820 0.024 0.000 2.209 7 A HA -0.037 4.283 4.320 0.000 0.000 0.212 7 A C 1.818 179.416 177.584 0.023 0.000 1.158 7 A CA 0.468 52.518 52.037 0.023 0.000 0.742 7 A CB -0.322 18.690 19.000 0.019 0.000 0.790 7 A HN 0.306 nan 8.150 nan 0.000 0.472 8 R N -0.323 120.191 120.500 0.024 0.000 2.070 8 R HA -0.146 4.194 4.340 0.000 0.000 0.232 8 R C 1.995 178.309 176.300 0.023 0.000 1.138 8 R CA 1.825 57.938 56.100 0.022 0.000 0.936 8 R CB -0.273 30.041 30.300 0.024 0.000 0.839 8 R HN 0.653 nan 8.270 nan 0.000 0.429 9 E N 0.073 120.291 120.200 0.029 0.000 2.072 9 E HA -0.113 4.237 4.350 0.000 0.000 0.190 9 E C 2.101 178.718 176.600 0.028 0.000 0.982 9 E CA 0.943 57.361 56.400 0.028 0.000 0.803 9 E CB 0.105 29.826 29.700 0.036 0.000 0.755 9 E HN 0.042 nan 8.360 nan 0.000 0.453 10 V N 1.990 121.922 119.914 0.031 0.000 2.236 10 V HA -0.363 3.757 4.120 0.000 0.000 0.255 10 V C 2.258 178.369 176.094 0.028 0.000 1.068 10 V CA 1.916 64.234 62.300 0.030 0.000 1.044 10 V CB -0.535 31.305 31.823 0.029 0.000 0.653 10 V HN 0.200 nan 8.190 nan 0.000 0.448 11 K N -0.367 120.048 120.400 0.026 0.000 2.031 11 K HA -0.111 4.209 4.320 0.000 0.000 0.205 11 K C 2.243 178.859 176.600 0.027 0.000 1.049 11 K CA 1.385 57.687 56.287 0.025 0.000 0.939 11 K CB -0.552 31.960 32.500 0.020 0.000 0.717 11 K HN 0.438 nan 8.250 nan 0.000 0.438 12 R N 1.136 121.650 120.500 0.023 0.000 2.112 12 R HA -0.175 4.165 4.340 0.000 0.000 0.242 12 R C 2.154 178.475 176.300 0.035 0.000 1.137 12 R CA 1.915 58.029 56.100 0.023 0.000 0.944 12 R CB -0.396 29.916 30.300 0.018 0.000 0.857 12 R HN -0.054 nan 8.270 nan 0.000 0.435 13 V N 1.075 121.008 119.914 0.031 0.000 2.220 13 V HA -0.284 3.836 4.120 0.000 0.000 0.246 13 V C 2.593 178.719 176.094 0.054 0.000 1.049 13 V CA 2.103 64.423 62.300 0.034 0.000 1.003 13 V CB -1.095 30.743 31.823 0.024 0.000 0.634 13 V HN 0.633 nan 8.190 nan 0.000 0.444 14 A N -0.118 122.732 122.820 0.050 0.000 1.903 14 A HA -0.271 4.049 4.320 0.000 0.000 0.219 14 A C 2.215 179.850 177.584 0.086 0.000 1.191 14 A CA 2.434 54.507 52.037 0.060 0.000 0.638 14 A CB -0.824 18.206 19.000 0.049 0.000 0.823 14 A HN 0.538 nan 8.150 nan 0.000 0.451 15 L N -0.933 120.337 121.223 0.078 0.000 2.089 15 L HA -0.293 4.047 4.340 0.000 0.000 0.213 15 L C 3.059 180.028 176.870 0.165 0.000 1.079 15 L CA 1.204 56.098 54.840 0.090 0.000 0.758 15 L CB -0.764 41.309 42.059 0.024 0.000 0.891 15 L HN 0.495 nan 8.230 nan 0.000 0.433 16 A N 0.853 123.788 122.820 0.192 0.000 1.829 16 A HA -0.270 4.050 4.320 0.000 0.000 0.216 16 A C 1.991 179.776 177.584 0.335 0.000 1.207 16 A CA 2.105 54.350 52.037 0.347 0.000 0.622 16 A CB -0.917 18.200 19.000 0.195 0.000 0.846 16 A HN 0.545 nan 8.150 nan 0.000 0.447 17 D N 0.486 121.005 120.400 0.199 0.000 2.133 17 D HA -0.211 4.429 4.640 0.000 0.000 0.192 17 D C 1.159 177.549 176.300 0.149 0.000 1.001 17 D CA 1.667 55.760 54.000 0.154 0.000 0.844 17 D CB -0.633 40.223 40.800 0.093 0.000 0.944 17 D HN 0.527 nan 8.370 nan 0.000 0.447 18 K N -0.959 119.530 120.400 0.148 0.000 2.699 18 K HA -0.001 4.319 4.320 0.000 0.000 0.205 18 K C 0.265 176.972 176.600 0.178 0.000 1.008 18 K CA 0.245 56.608 56.287 0.127 0.000 1.100 18 K CB 0.103 32.676 32.500 0.122 0.000 0.878 18 K HN 0.303 nan 8.250 nan 0.000 0.496 19 Y N -1.541 118.773 120.300 0.022 0.000 3.140 19 Y HA 0.144 4.694 4.550 0.000 0.000 0.142 19 Y C -0.444 175.414 175.900 -0.070 0.000 0.918 19 Y CA -0.713 57.349 58.100 -0.064 0.000 1.896 19 Y CB 0.549 38.927 38.460 -0.136 0.000 1.328 19 Y HN -0.161 nan 8.280 nan 0.000 0.257 20 F N 1.956 122.037 119.950 0.219 0.000 2.495 20 F HA 0.276 4.803 4.527 0.000 0.000 0.370 20 F C 0.677 176.510 175.800 0.056 0.000 1.117 20 F CA 1.156 59.226 58.000 0.117 0.000 1.060 20 F CB 0.032 39.084 39.000 0.087 0.000 1.065 20 F HN 0.315 nan 8.300 nan 0.000 0.571 21 A N 3.477 126.391 122.820 0.158 0.000 1.560 21 A HA 0.194 4.514 4.320 0.000 0.000 0.162 21 A C 1.510 179.128 177.584 0.057 0.000 1.499 21 A CA -0.550 51.542 52.037 0.091 0.000 2.670 21 A CB 0.185 19.209 19.000 0.041 0.000 2.896 21 A HN 0.386 nan 8.150 nan 0.000 1.269 22 K N 0.243 120.650 120.400 0.012 0.000 2.147 22 K HA -0.069 4.251 4.320 0.000 0.000 0.205 22 K C 1.893 178.497 176.600 0.007 0.000 1.049 22 K CA 1.603 57.892 56.287 0.003 0.000 0.936 22 K CB -0.105 32.382 32.500 -0.020 0.000 0.722 22 K HN 0.358 nan 8.250 nan 0.000 0.446 23 R N 0.526 121.020 120.500 -0.010 0.000 2.200 23 R HA 0.089 4.429 4.340 0.000 0.000 0.208 23 R C 2.214 178.547 176.300 0.055 0.000 1.033 23 R CA 0.776 56.870 56.100 -0.010 0.000 1.000 23 R CB -0.256 29.998 30.300 -0.076 0.000 0.906 23 R HN 0.156 nan 8.270 nan 0.000 0.462 24 A N 1.402 124.296 122.820 0.123 0.000 1.908 24 A HA -0.166 4.154 4.320 0.000 0.000 0.218 24 A C 1.510 179.205 177.584 0.186 0.000 1.181 24 A CA 1.357 53.566 52.037 0.287 0.000 0.627 24 A CB -0.229 18.971 19.000 0.333 0.000 0.818 24 A HN 0.122 nan 8.150 nan 0.000 0.445 25 E N -0.286 119.980 120.200 0.109 0.000 2.526 25 E HA -0.036 4.314 4.350 0.000 0.000 0.198 25 E C 1.377 178.018 176.600 0.068 0.000 1.091 25 E CA -0.037 56.408 56.400 0.075 0.000 0.880 25 E CB -0.264 29.465 29.700 0.049 0.000 0.873 25 E HN 0.480 nan 8.360 nan 0.000 0.527 26 L N 1.229 122.501 121.223 0.082 0.000 2.137 26 L HA -0.281 4.059 4.340 0.000 0.000 0.213 26 L C 1.914 178.825 176.870 0.069 0.000 1.085 26 L CA 1.733 56.615 54.840 0.070 0.000 0.760 26 L CB -0.262 41.844 42.059 0.078 0.000 0.893 26 L HN 0.067 nan 8.230 nan 0.000 0.434 27 K N -0.944 119.500 120.400 0.074 0.000 1.977 27 K HA -0.197 4.123 4.320 0.000 0.000 0.218 27 K C 2.020 178.650 176.600 0.049 0.000 1.051 27 K CA 1.677 58.001 56.287 0.061 0.000 0.953 27 K CB -0.758 31.774 32.500 0.054 0.000 0.727 27 K HN 0.352 nan 8.250 nan 0.000 0.445 28 A N 1.528 124.373 122.820 0.041 0.000 2.070 28 A HA -0.100 4.220 4.320 0.000 0.000 0.220 28 A C 1.899 179.502 177.584 0.032 0.000 1.159 28 A CA 1.074 53.131 52.037 0.032 0.000 0.656 28 A CB -0.788 18.227 19.000 0.025 0.000 0.800 28 A HN 0.226 nan 8.150 nan 0.000 0.453 29 I N -0.538 120.054 120.570 0.036 0.000 2.752 29 I HA -0.116 4.054 4.170 0.000 0.000 0.139 29 I C 0.717 176.858 176.117 0.039 0.000 1.030 29 I CA 0.463 61.782 61.300 0.031 0.000 1.339 29 I CB -0.501 37.518 38.000 0.032 0.000 1.168 29 I HN 0.048 nan 8.210 nan 0.000 0.439 30 I N 1.352 121.954 120.570 0.054 0.000 2.501 30 I HA -0.053 4.117 4.170 0.000 0.000 0.305 30 I C 0.826 177.013 176.117 0.117 0.000 1.197 30 I CA 0.497 61.849 61.300 0.086 0.000 1.793 30 I CB -0.450 37.621 38.000 0.117 0.000 1.521 30 I HN 0.468 nan 8.210 nan 0.000 0.843 31 S N 2.857 118.615 115.700 0.096 0.000 5.323 31 S HA 0.034 4.504 4.470 0.000 0.000 0.152 31 S C -0.352 174.292 174.600 0.073 0.000 1.116 31 S CA -0.334 57.921 58.200 0.092 0.000 1.363 31 S CB -0.162 63.080 63.200 0.070 0.000 1.891 31 S HN 0.479 nan 8.310 nan 0.000 0.543 32 D N 2.579 123.010 120.400 0.052 0.000 2.193 32 D HA 0.457 5.097 4.640 0.000 0.000 0.249 32 D C 0.102 176.420 176.300 0.031 0.000 1.034 32 D CA -0.113 53.910 54.000 0.038 0.000 0.902 32 D CB 1.723 42.541 40.800 0.029 0.000 1.182 32 D HN 0.368 nan 8.370 nan 0.000 0.436 33 V N 0.606 120.535 119.914 0.025 0.000 2.106 33 V HA 0.081 4.201 4.120 0.000 0.000 0.235 33 V C 0.289 176.387 176.094 0.007 0.000 1.454 33 V CA 0.084 62.392 62.300 0.013 0.000 1.458 33 V CB -1.033 30.797 31.823 0.012 0.000 1.506 33 V HN 0.419 nan 8.190 nan 0.000 0.498 34 N N 2.154 120.857 118.700 0.006 0.000 2.622 34 N HA 0.303 5.043 4.740 0.000 0.000 0.213 34 N C 1.247 176.754 175.510 -0.005 0.000 1.037 34 N CA 0.913 53.964 53.050 0.003 0.000 0.999 34 N CB 0.230 38.722 38.487 0.008 0.000 1.342 34 N HN 0.685 nan 8.380 nan 0.000 0.465 41 W N 4.454 125.758 121.300 0.007 0.000 2.308 41 W HA 0.103 4.763 4.660 0.000 0.000 0.324 41 W C 0.813 177.336 176.519 0.007 0.000 1.387 41 W CA 0.145 57.493 57.345 0.006 0.000 1.250 41 W CB 0.571 30.034 29.460 0.005 0.000 1.257 41 W HN 0.436 nan 8.180 nan 0.000 0.554 42 N N 3.576 122.067 118.700 -0.350 0.000 2.405 42 N HA -0.203 4.537 4.740 0.000 0.000 0.189 42 N C 1.672 177.156 175.510 -0.044 0.000 1.021 42 N CA 1.363 54.285 53.050 -0.214 0.000 0.891 42 N CB 0.079 38.373 38.487 -0.322 0.000 0.955 42 N HN 0.551 nan 8.380 nan 0.000 0.443 43 A N 0.726 123.621 122.820 0.125 0.000 1.837 43 A HA -0.153 4.167 4.320 0.000 0.000 0.216 43 A C 2.463 180.124 177.584 0.128 0.000 1.210 43 A CA 1.711 53.880 52.037 0.219 0.000 0.632 43 A CB -1.140 18.105 19.000 0.409 0.000 0.843 43 A HN 0.114 nan 8.150 nan 0.000 0.448 44 V N 0.526 120.523 119.914 0.140 0.000 2.407 44 V HA -0.251 3.869 4.120 0.000 0.000 0.248 44 V C 2.582 178.717 176.094 0.068 0.000 1.055 44 V CA 1.960 64.316 62.300 0.093 0.000 1.049 44 V CB -0.777 31.103 31.823 0.094 0.000 0.662 44 V HN 0.537 nan 8.190 nan 0.000 0.455 45 L N -0.356 120.903 121.223 0.060 0.000 1.971 45 L HA -0.239 4.101 4.340 0.000 0.000 0.215 45 L C 2.073 178.956 176.870 0.023 0.000 1.072 45 L CA 1.926 56.785 54.840 0.032 0.000 0.758 45 L CB -0.790 41.273 42.059 0.005 0.000 0.889 45 L HN 0.245 nan 8.230 nan 0.000 0.433 46 K N -0.188 120.220 120.400 0.013 0.000 2.504 46 K HA 0.033 4.353 4.320 0.000 0.000 0.199 46 K C 1.287 177.900 176.600 0.022 0.000 1.028 46 K CA 0.025 56.317 56.287 0.009 0.000 1.164 46 K CB 0.313 32.808 32.500 -0.007 0.000 0.877 46 K HN 0.132 nan 8.250 nan 0.000 0.508 47 L N 0.554 121.798 121.223 0.035 0.000 2.500 47 L HA 0.016 4.356 4.340 0.000 0.000 0.219 47 L C 0.676 177.567 176.870 0.035 0.000 1.057 47 L CA 0.840 55.702 54.840 0.037 0.000 0.854 47 L CB 0.329 42.417 42.059 0.049 0.000 1.078 47 L HN 0.051 nan 8.230 nan 0.000 0.480 48 Q N 0.721 120.547 119.800 0.044 0.000 2.800 48 Q HA 0.147 4.487 4.340 0.000 0.000 0.261 48 Q C -0.500 175.525 176.000 0.043 0.000 1.093 48 Q CA 0.527 56.362 55.803 0.053 0.000 0.943 48 Q CB -1.355 27.429 28.738 0.077 0.000 1.591 48 Q HN 0.399 nan 8.270 nan 0.000 0.429 49 T N -1.024 113.545 114.554 0.025 0.000 3.226 49 T HA 0.565 4.915 4.350 0.000 0.000 0.378 49 T C 0.092 174.792 174.700 0.001 0.000 1.380 49 T CA -0.735 61.374 62.100 0.015 0.000 1.396 49 T CB 0.141 69.017 68.868 0.013 0.000 1.044 49 T HN 0.446 nan 8.240 nan 0.000 0.586 50 L N -0.506 120.704 121.223 -0.021 0.000 3.705 50 L HA 0.408 4.748 4.340 0.000 0.000 0.382 50 L C -1.171 175.600 176.870 -0.166 0.000 0.971 50 L CA -0.621 54.187 54.840 -0.054 0.000 1.566 50 L CB -1.367 40.699 42.059 0.011 0.000 2.300 50 L HN 0.294 nan 8.230 nan 0.000 0.609 51 P HA 0.193 nan 4.420 nan 0.000 0.209 51 P C 1.048 178.320 177.300 -0.046 0.000 1.158 51 P CA 1.065 64.044 63.100 -0.202 0.000 0.899 51 P CB 0.602 32.207 31.700 -0.159 0.000 0.756 52 R N 0.125 120.655 120.500 0.050 0.000 2.921 52 R HA -0.289 4.051 4.340 0.000 0.000 0.193 52 R C 1.526 177.853 176.300 0.045 0.000 0.860 52 R CA 2.584 58.710 56.100 0.043 0.000 1.474 52 R CB -2.428 27.875 30.300 0.005 0.000 0.643 52 R HN 0.278 nan 8.270 nan 0.000 0.634 53 D N -0.460 119.946 120.400 0.011 0.000 2.310 53 D HA -0.002 4.638 4.640 0.000 0.000 0.212 53 D C 1.587 177.906 176.300 0.032 0.000 0.965 53 D CA 1.639 55.645 54.000 0.010 0.000 0.879 53 D CB -0.090 40.704 40.800 -0.010 0.000 0.921 53 D HN 0.335 nan 8.370 nan 0.000 0.510 54 S N -1.199 114.539 115.700 0.063 0.000 2.470 54 S HA 0.040 4.510 4.470 0.000 0.000 0.225 54 S C 0.958 175.765 174.600 0.345 0.000 1.006 54 S CA 0.014 58.313 58.200 0.164 0.000 0.934 54 S CB -0.380 62.851 63.200 0.051 0.000 0.778 54 S HN 0.229 nan 8.310 nan 0.000 0.517 55 S N 2.268 118.131 115.700 0.272 0.000 2.559 55 S HA 0.093 4.563 4.470 0.000 0.000 0.282 55 S C -0.974 173.511 174.600 -0.192 0.000 1.336 55 S CA -0.763 57.402 58.200 -0.058 0.000 1.037 55 S CB 0.747 63.947 63.200 -0.000 0.000 0.853 55 S HN 0.376 nan 8.310 nan 0.000 0.523 56 P HA -0.038 nan 4.420 nan 0.000 0.213 56 P C 1.321 178.533 177.300 -0.146 0.000 1.170 56 P CA 1.177 64.133 63.100 -0.239 0.000 0.889 56 P CB -0.352 31.171 31.700 -0.294 0.000 0.782 57 S N -0.288 115.327 115.700 -0.141 0.000 2.484 57 S HA -0.113 4.357 4.470 0.000 0.000 0.250 57 S C 1.676 176.233 174.600 -0.071 0.000 0.995 57 S CA 0.766 58.908 58.200 -0.098 0.000 0.967 57 S CB -0.792 62.358 63.200 -0.083 0.000 0.752 57 S HN 0.214 nan 8.310 nan 0.000 0.517 58 R N 0.829 121.292 120.500 -0.062 0.000 2.346 58 R HA 0.172 4.512 4.340 0.000 0.000 0.225 58 R C 0.229 176.512 176.300 -0.029 0.000 0.987 58 R CA 0.215 56.295 56.100 -0.034 0.000 1.106 58 R CB 0.062 30.353 30.300 -0.016 0.000 1.090 58 R HN 0.521 nan 8.270 nan 0.000 0.502 59 Q N -0.868 118.904 119.800 -0.046 0.000 2.248 59 Q HA 0.284 4.624 4.340 0.000 0.000 0.263 59 Q C 0.427 176.398 176.000 -0.050 0.000 1.007 59 Q CA -0.474 55.305 55.803 -0.039 0.000 0.877 59 Q CB 2.088 30.794 28.738 -0.053 0.000 1.315 59 Q HN -0.110 nan 8.270 nan 0.000 0.454 60 R N 0.478 120.964 120.500 -0.025 0.000 2.513 60 R HA 0.183 4.523 4.340 0.000 0.000 0.245 60 R C 0.119 176.383 176.300 -0.060 0.000 0.908 60 R CA 1.109 57.200 56.100 -0.015 0.000 1.023 60 R CB 0.375 30.732 30.300 0.095 0.000 1.338 60 R HN 1.004 nan 8.270 nan 0.000 0.575 61 N N -0.716 117.972 118.700 -0.019 0.000 2.197 61 N HA -0.272 4.468 4.740 0.000 0.000 0.216 61 N C -1.296 174.373 175.510 0.265 0.000 0.304 61 N CA 1.478 54.529 53.050 0.002 0.000 4.241 61 N CB -0.676 37.596 38.487 -0.358 0.000 0.789 61 N HN 0.206 nan 8.380 nan 0.000 0.223 62 R N -0.892 120.004 120.500 0.660 0.000 1.430 62 R HA -0.176 4.164 4.340 0.000 0.000 0.469 62 R C -0.350 176.130 176.300 0.300 0.000 1.339 62 R CA 0.664 57.020 56.100 0.425 0.000 1.404 62 R CB -1.650 28.773 30.300 0.203 0.000 3.597 62 R HN 0.612 nan 8.270 nan 0.000 0.523 63 C N 1.829 121.164 119.300 0.057 0.000 2.634 63 C HA 0.124 4.584 4.460 0.000 0.000 0.418 63 C C 2.185 177.220 174.990 0.075 0.000 1.373 63 C CA 0.189 59.233 59.018 0.043 0.000 1.756 63 C CB 0.349 28.064 27.740 -0.041 0.000 2.589 63 C HN 0.899 nan 8.230 nan 0.000 0.602 64 R N 2.408 122.961 120.500 0.088 0.000 2.055 64 R HA -0.062 4.278 4.340 0.000 0.000 0.228 64 R C 2.227 178.555 176.300 0.046 0.000 1.143 64 R CA 2.282 58.425 56.100 0.072 0.000 0.945 64 R CB -0.560 29.786 30.300 0.078 0.000 0.841 64 R HN 0.931 nan 8.270 nan 0.000 0.429 65 Q N -0.273 119.551 119.800 0.039 0.000 1.935 65 Q HA -0.194 4.146 4.340 0.000 0.000 0.212 65 Q C 1.849 177.858 176.000 0.016 0.000 1.008 65 Q CA 3.353 59.170 55.803 0.023 0.000 0.868 65 Q CB -0.574 28.173 28.738 0.016 0.000 0.946 65 Q HN 0.531 nan 8.270 nan 0.000 0.418 66 T N -4.225 110.334 114.554 0.008 0.000 2.837 66 T HA 0.352 4.702 4.350 0.000 0.000 0.248 66 T C 0.956 175.659 174.700 0.005 0.000 1.033 66 T CA 0.433 62.534 62.100 0.001 0.000 1.150 66 T CB -0.151 68.711 68.868 -0.011 0.000 0.865 66 T HN 0.836 nan 8.240 nan 0.000 0.425 67 G N 1.455 110.257 108.800 0.002 0.000 2.766 67 G HA2 0.054 4.014 3.960 0.000 0.000 0.208 67 G HA3 0.054 4.014 3.960 0.000 0.000 0.208 67 G C -0.440 174.454 174.900 -0.010 0.000 0.991 67 G CA -0.378 44.729 45.100 0.012 0.000 1.212 67 G HN 0.719 nan 8.290 nan 0.000 0.617 68 R N 2.484 122.952 120.500 -0.052 0.000 2.518 68 R HA 0.538 4.878 4.340 0.000 0.000 0.296 68 R C -2.385 173.782 176.300 -0.222 0.000 1.080 68 R CA -1.520 54.526 56.100 -0.091 0.000 0.922 68 R CB 2.716 32.958 30.300 -0.097 0.000 1.184 68 R HN 0.246 nan 8.270 nan 0.000 0.445 69 P HA 0.018 nan 4.420 nan 0.000 0.321 69 P C -0.170 176.938 177.300 -0.320 0.000 1.338 69 P CA 0.346 63.323 63.100 -0.205 0.000 0.764 69 P CB 0.499 32.332 31.700 0.223 0.000 1.641 70 H N -1.788 117.196 119.070 -0.144 0.000 1.455 70 H HA -0.240 4.316 4.556 0.000 0.000 0.090 70 H C 1.205 176.431 175.328 -0.171 0.000 0.584 70 H CA 2.302 58.325 56.048 -0.042 0.000 1.901 70 H CB -2.478 27.255 29.762 -0.047 0.000 2.257 70 H HN 0.682 nan 8.280 nan 0.000 0.961 71 G N 1.118 109.855 108.800 -0.104 0.000 2.272 71 G HA2 0.337 4.297 3.960 0.000 0.000 0.274 71 G HA3 0.337 4.297 3.960 0.000 0.000 0.274 71 G C -0.724 173.977 174.900 -0.332 0.000 1.136 71 G CA 0.216 45.239 45.100 -0.128 0.000 1.098 71 G HN 0.191 nan 8.290 nan 0.000 0.425 72 F N 0.581 120.565 119.950 0.056 0.000 2.679 72 F HA 0.731 5.258 4.527 0.000 0.000 0.341 72 F C 0.280 176.102 175.800 0.037 0.000 1.095 72 F CA -1.140 56.885 58.000 0.041 0.000 1.004 72 F CB 2.180 41.189 39.000 0.015 0.000 1.388 72 F HN 0.157 nan 8.300 nan 0.000 0.505 73 L N 2.318 123.728 121.223 0.312 0.000 2.511 73 L HA 0.149 4.489 4.340 0.000 0.000 0.247 73 L C 0.731 177.616 176.870 0.024 0.000 1.180 73 L CA -0.376 54.530 54.840 0.111 0.000 0.919 73 L CB 0.967 43.099 42.059 0.122 0.000 1.095 73 L HN 0.611 nan 8.230 nan 0.000 0.534 74 R N 0.347 120.836 120.500 -0.017 0.000 2.227 74 R HA -0.302 4.038 4.340 0.000 0.000 0.259 74 R C 1.701 177.943 176.300 -0.097 0.000 1.139 74 R CA 2.216 58.277 56.100 -0.066 0.000 0.969 74 R CB -0.214 30.029 30.300 -0.096 0.000 0.903 74 R HN 0.385 nan 8.270 nan 0.000 0.452 75 K N 0.169 120.433 120.400 -0.227 0.000 1.988 75 K HA -0.137 4.183 4.320 0.000 0.000 0.221 75 K C 2.001 178.467 176.600 -0.224 0.000 1.053 75 K CA 2.082 58.152 56.287 -0.362 0.000 0.959 75 K CB -0.568 31.461 32.500 -0.786 0.000 0.728 75 K HN 0.237 nan 8.250 nan 0.000 0.447 76 F N -0.989 118.989 119.950 0.046 0.000 2.710 76 F HA 0.170 4.697 4.527 0.000 0.000 0.298 76 F C 1.532 177.369 175.800 0.060 0.000 1.137 76 F CA 0.138 58.165 58.000 0.046 0.000 1.444 76 F CB 0.028 39.054 39.000 0.044 0.000 1.111 76 F HN 0.349 nan 8.300 nan 0.000 0.580 77 G N 1.281 110.199 108.800 0.196 0.000 2.187 77 G HA2 -0.294 3.666 3.960 0.000 0.000 0.261 77 G HA3 -0.294 3.666 3.960 0.000 0.000 0.261 77 G C -0.323 174.709 174.900 0.220 0.000 1.000 77 G CA 0.056 45.269 45.100 0.189 0.000 0.718 77 G HN 0.183 nan 8.290 nan 0.000 0.519 78 L N 0.426 121.789 121.223 0.233 0.000 2.323 78 L HA 0.763 5.103 4.340 0.000 0.000 0.265 78 L C 1.136 178.069 176.870 0.106 0.000 1.012 78 L CA -0.381 54.550 54.840 0.152 0.000 0.820 78 L CB 1.693 43.828 42.059 0.127 0.000 1.334 78 L HN 0.449 nan 8.230 nan 0.000 0.427 79 S N 0.962 116.659 115.700 -0.005 0.000 2.580 79 S HA 0.122 4.592 4.470 0.000 0.000 0.266 79 S C 1.276 175.879 174.600 0.004 0.000 1.354 79 S CA 0.186 58.338 58.200 -0.080 0.000 1.008 79 S CB 0.294 63.421 63.200 -0.123 0.000 0.898 79 S HN 0.719 nan 8.310 nan 0.000 0.555 80 R N 0.717 121.215 120.500 -0.002 0.000 2.170 80 R HA -0.125 4.215 4.340 0.000 0.000 0.242 80 R C 1.655 177.968 176.300 0.021 0.000 1.145 80 R CA 1.874 57.996 56.100 0.036 0.000 0.984 80 R CB -0.906 29.410 30.300 0.026 0.000 0.869 80 R HN 0.751 nan 8.270 nan 0.000 0.455 81 I N 0.960 121.527 120.570 -0.005 0.000 2.130 81 I HA -0.145 4.025 4.170 0.000 0.000 0.232 81 I C 2.102 178.213 176.117 -0.010 0.000 1.064 81 I CA 1.001 62.294 61.300 -0.011 0.000 1.338 81 I CB -0.365 37.620 38.000 -0.024 0.000 1.084 81 I HN 0.008 nan 8.210 nan 0.000 0.404 82 K N 0.996 121.390 120.400 -0.011 0.000 2.107 82 K HA -0.182 4.138 4.320 0.000 0.000 0.211 82 K C 1.878 178.465 176.600 -0.022 0.000 1.049 82 K CA 1.317 57.597 56.287 -0.012 0.000 0.927 82 K CB -1.023 31.476 32.500 -0.000 0.000 0.714 82 K HN 0.166 nan 8.250 nan 0.000 0.452 83 V N 0.767 120.680 119.914 -0.001 0.000 2.214 83 V HA -0.345 3.775 4.120 0.000 0.000 0.247 83 V C 2.451 178.491 176.094 -0.090 0.000 1.051 83 V CA 2.412 64.682 62.300 -0.049 0.000 1.003 83 V CB -0.549 31.318 31.823 0.074 0.000 0.635 83 V HN 0.408 nan 8.190 nan 0.000 0.447 84 R N -0.213 120.265 120.500 -0.038 0.000 2.096 84 R HA -0.229 4.111 4.340 0.000 0.000 0.240 84 R C 2.301 178.574 176.300 -0.046 0.000 1.139 84 R CA 2.059 58.136 56.100 -0.037 0.000 0.952 84 R CB -0.418 29.875 30.300 -0.012 0.000 0.854 84 R HN 0.570 nan 8.270 nan 0.000 0.436 85 E N 0.144 120.321 120.200 -0.038 0.000 2.082 85 E HA -0.269 4.081 4.350 0.000 0.000 0.215 85 E C 1.774 178.347 176.600 -0.046 0.000 1.048 85 E CA 2.163 58.542 56.400 -0.036 0.000 0.869 85 E CB -0.351 29.331 29.700 -0.030 0.000 0.773 85 E HN 0.585 nan 8.360 nan 0.000 0.466 86 A N 0.436 123.218 122.820 -0.064 0.000 2.081 86 A HA 0.257 4.577 4.320 0.000 0.000 0.214 86 A C 2.307 179.834 177.584 -0.094 0.000 1.158 86 A CA 1.201 53.195 52.037 -0.072 0.000 0.724 86 A CB -0.194 18.760 19.000 -0.077 0.000 0.826 86 A HN 0.259 nan 8.150 nan 0.000 0.463 87 A N 0.048 122.793 122.820 -0.125 0.000 1.903 87 A HA -0.237 4.083 4.320 0.000 0.000 0.219 87 A C 2.094 179.630 177.584 -0.080 0.000 1.191 87 A CA 2.238 54.192 52.037 -0.138 0.000 0.638 87 A CB -0.505 18.413 19.000 -0.136 0.000 0.823 87 A HN 0.426 nan 8.150 nan 0.000 0.451 88 M N -1.200 118.367 119.600 -0.056 0.000 2.349 88 M HA 0.034 4.514 4.480 0.000 0.000 0.266 88 M C 1.845 178.125 176.300 -0.033 0.000 1.076 88 M CA 0.867 56.145 55.300 -0.037 0.000 1.126 88 M CB -1.002 31.582 32.600 -0.027 0.000 1.392 88 M HN 0.351 nan 8.290 nan 0.000 0.440 89 R N 0.206 120.683 120.500 -0.039 0.000 2.339 89 R HA 0.075 4.415 4.340 0.000 0.000 0.199 89 R C 0.990 177.271 176.300 -0.032 0.000 1.018 89 R CA 0.696 56.777 56.100 -0.032 0.000 1.036 89 R CB -0.227 30.053 30.300 -0.032 0.000 0.899 89 R HN 0.596 nan 8.270 nan 0.000 0.473 90 G N 1.440 110.216 108.800 -0.040 0.000 2.153 90 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 90 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 90 G C 0.584 175.461 174.900 -0.040 0.000 0.994 90 G CA 0.411 45.489 45.100 -0.036 0.000 0.698 90 G HN 0.342 nan 8.290 nan 0.000 0.521 91 E N -0.620 119.548 120.200 -0.052 0.000 2.427 91 E HA 0.114 4.464 4.350 0.000 0.000 0.196 91 E C 1.280 177.842 176.600 -0.063 0.000 1.028 91 E CA 0.516 56.886 56.400 -0.049 0.000 0.864 91 E CB 0.440 30.109 29.700 -0.052 0.000 0.813 91 E HN 0.690 nan 8.360 nan 0.000 0.514 92 I N 3.460 123.975 120.570 -0.093 0.000 2.378 92 I HA 0.181 4.351 4.170 0.000 0.000 0.291 92 I C -2.217 173.865 176.117 -0.059 0.000 0.992 92 I CA -2.273 58.958 61.300 -0.115 0.000 1.154 92 I CB 1.904 39.739 38.000 -0.275 0.000 1.315 92 I HN -0.233 nan 8.210 nan 0.000 0.448 93 P HA 0.210 nan 4.420 nan 0.000 0.281 93 P C 0.615 177.935 177.300 0.033 0.000 1.252 93 P CA 0.264 63.371 63.100 0.011 0.000 0.778 93 P CB 1.522 33.236 31.700 0.024 0.000 0.895 94 G N 2.682 111.499 108.800 0.028 0.000 2.363 94 G HA2 -0.240 3.720 3.960 0.000 0.000 0.238 94 G HA3 -0.240 3.720 3.960 0.000 0.000 0.238 94 G C 0.110 175.040 174.900 0.050 0.000 1.062 94 G CA -0.211 44.916 45.100 0.044 0.000 0.629 94 G HN 0.587 nan 8.290 nan 0.000 0.514 95 L N 1.555 122.802 121.223 0.039 0.000 2.559 95 L HA 0.514 4.854 4.340 0.000 0.000 0.274 95 L C 0.552 177.436 176.870 0.024 0.000 1.205 95 L CA 1.467 56.328 54.840 0.035 0.000 0.907 95 L CB 0.738 42.759 42.059 -0.063 0.000 1.153 95 L HN 0.594 nan 8.230 nan 0.000 0.490 96 K N 3.055 123.484 120.400 0.048 0.000 2.428 96 K HA 0.287 4.607 4.320 0.000 0.000 0.279 96 K C -0.827 175.809 176.600 0.060 0.000 1.041 96 K CA -0.943 55.370 56.287 0.042 0.000 0.887 96 K CB 1.525 34.052 32.500 0.045 0.000 1.535 96 K HN 0.290 nan 8.250 nan 0.000 0.417 97 K N 1.401 121.834 120.400 0.054 0.000 2.363 97 K HA 0.191 4.511 4.320 0.000 0.000 0.289 97 K C -0.708 175.953 176.600 0.102 0.000 1.063 97 K CA -0.010 56.313 56.287 0.060 0.000 0.967 97 K CB 0.659 33.181 32.500 0.037 0.000 0.987 97 K HN 0.583 nan 8.250 nan 0.000 0.473 98 A N 3.103 126.006 122.820 0.139 0.000 2.376 98 A HA 0.314 4.634 4.320 0.000 0.000 0.298 98 A C 0.104 177.816 177.584 0.212 0.000 1.271 98 A CA -0.266 51.934 52.037 0.270 0.000 0.926 98 A CB -0.133 19.080 19.000 0.355 0.000 1.141 98 A HN 0.666 nan 8.150 nan 0.000 0.539 99 S N 1.838 117.707 115.700 0.282 0.000 2.541 99 S HA 0.877 5.347 4.470 0.000 0.000 0.271 99 S C -0.832 173.953 174.600 0.308 0.000 1.133 99 S CA -0.436 57.791 58.200 0.046 0.000 0.876 99 S CB 1.054 64.248 63.200 -0.010 0.000 1.105 99 S HN 1.851 nan 8.310 nan 0.000 0.470 100 W N 0.000 121.305 121.300 0.009 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.349 57.345 0.008 0.000 1.226 100 W CB 0.000 29.465 29.460 0.008 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535