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 3lf0_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMKLITAIVK PFTLDDVKTS LEDAGVLGMT VSEIQGYGRX XXXXXXXXXX DATA SEQUENCE XYSVDFVPKV RIEVVVDDSI VDKVVDSIVR AARTGKIGDG KVWVSPVDTI DATA SEQUENCE VRVRTGERGH DAL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.341 175.328 0.021 0.000 0.993 0 H CA 0.000 56.057 56.048 0.015 0.000 1.023 0 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1 M N 1.511 121.181 119.600 0.116 0.000 2.367 1 M HA 0.421 4.900 4.480 -0.002 0.000 0.339 1 M C -0.134 176.203 176.300 0.061 0.000 1.177 1 M CA -0.195 55.154 55.300 0.083 0.000 1.068 1 M CB 1.194 33.831 32.600 0.063 0.000 1.602 1 M HN -0.026 nan 8.290 nan 0.000 0.457 2 K N 1.790 122.220 120.400 0.051 0.000 2.426 2 K HA 0.609 4.928 4.320 -0.002 0.000 0.251 2 K C -1.506 175.110 176.600 0.026 0.000 0.941 2 K CA -0.901 55.411 56.287 0.041 0.000 0.808 2 K CB 2.756 35.282 32.500 0.042 0.000 1.265 2 K HN 0.591 nan 8.250 nan 0.000 0.432 3 L N 2.814 124.052 121.223 0.024 0.000 2.295 3 L HA 0.522 4.861 4.340 -0.002 0.000 0.285 3 L C -0.827 176.024 176.870 -0.030 0.000 1.035 3 L CA -0.282 54.557 54.840 -0.001 0.000 0.806 3 L CB 0.715 42.780 42.059 0.009 0.000 1.214 3 L HN 0.523 nan 8.230 nan 0.000 0.426 4 I N 4.419 124.943 120.570 -0.078 0.000 2.354 4 I HA 0.365 4.534 4.170 -0.002 0.000 0.292 4 I C -0.408 175.554 176.117 -0.257 0.000 0.989 4 I CA -0.367 60.849 61.300 -0.140 0.000 1.188 4 I CB 1.689 39.629 38.000 -0.101 0.000 1.342 4 I HN 0.565 nan 8.210 nan 0.000 0.457 5 T N 5.360 119.614 114.554 -0.499 0.000 2.792 5 T HA 0.644 4.993 4.350 -0.002 0.000 0.280 5 T C -0.287 173.960 174.700 -0.756 0.000 0.990 5 T CA -0.578 61.087 62.100 -0.725 0.000 0.960 5 T CB 1.621 69.768 68.868 -1.202 0.000 0.939 5 T HN 0.651 nan 8.240 nan 0.000 0.439 6 A N 4.097 126.636 122.820 -0.470 0.000 2.304 6 A HA 0.731 5.050 4.320 -0.002 0.000 0.314 6 A C -0.404 177.023 177.584 -0.261 0.000 1.187 6 A CA -0.773 51.073 52.037 -0.319 0.000 0.810 6 A CB 0.437 19.321 19.000 -0.193 0.000 1.183 6 A HN 0.733 nan 8.150 nan 0.000 0.487 7 I N 4.388 124.847 120.570 -0.185 0.000 2.312 7 I HA 0.439 4.608 4.170 -0.002 0.000 0.290 7 I C 0.205 176.282 176.117 -0.067 0.000 1.008 7 I CA -0.251 61.002 61.300 -0.080 0.000 1.226 7 I CB 0.426 38.446 38.000 0.033 0.000 1.371 7 I HN 0.520 nan 8.210 nan 0.000 0.468 8 V N 3.721 123.582 119.914 -0.088 0.000 3.160 8 V HA 0.599 4.718 4.120 -0.002 0.000 0.310 8 V C -0.188 175.818 176.094 -0.148 0.000 1.181 8 V CA -1.284 60.945 62.300 -0.119 0.000 1.047 8 V CB 2.174 33.914 31.823 -0.137 0.000 1.068 8 V HN 0.589 nan 8.190 nan 0.000 0.441 9 K N 2.167 122.422 120.400 -0.242 0.000 2.350 9 K HA 0.335 4.654 4.320 -0.002 0.000 0.279 9 K C -1.928 174.459 176.600 -0.355 0.000 1.027 9 K CA -1.116 54.968 56.287 -0.337 0.000 0.969 9 K CB 1.120 33.243 32.500 -0.628 0.000 0.954 9 K HN 0.546 nan 8.250 nan 0.000 0.474 10 P HA -0.158 nan 4.420 nan 0.000 0.221 10 P C 0.377 177.658 177.300 -0.031 0.000 1.145 10 P CA 1.057 64.120 63.100 -0.061 0.000 0.795 10 P CB 0.032 31.757 31.700 0.041 0.000 0.775 11 F N -1.983 117.964 119.950 -0.005 0.000 2.765 11 F HA 0.239 4.766 4.527 -0.001 0.000 0.302 11 F C 1.371 177.167 175.800 -0.006 0.000 1.111 11 F CA 0.569 58.566 58.000 -0.004 0.000 1.359 11 F CB -1.618 37.380 39.000 -0.002 0.000 1.097 11 F HN -0.177 nan 8.300 nan 0.000 0.577 12 T N -2.700 111.671 114.554 -0.304 0.000 3.060 12 T HA 0.073 4.422 4.350 -0.002 0.000 0.249 12 T C 1.667 176.308 174.700 -0.098 0.000 1.079 12 T CA 0.358 62.341 62.100 -0.195 0.000 1.013 12 T CB -0.436 68.254 68.868 -0.297 0.000 0.975 12 T HN 0.273 nan 8.240 nan 0.000 0.518 13 L N 2.468 123.641 121.223 -0.082 0.000 2.021 13 L HA -0.108 4.231 4.340 -0.002 0.000 0.215 13 L C 1.834 178.688 176.870 -0.027 0.000 1.074 13 L CA 2.037 56.846 54.840 -0.052 0.000 0.760 13 L CB -0.994 41.043 42.059 -0.036 0.000 0.889 13 L HN 0.131 nan 8.230 nan 0.000 0.433 14 D N -0.490 119.908 120.400 -0.004 0.000 2.097 14 D HA -0.177 4.462 4.640 -0.002 0.000 0.195 14 D C 1.860 178.159 176.300 -0.001 0.000 0.989 14 D CA 1.415 55.417 54.000 0.004 0.000 0.827 14 D CB -0.186 40.626 40.800 0.020 0.000 0.966 14 D HN 0.415 nan 8.370 nan 0.000 0.456 15 D N -0.301 120.099 120.400 -0.000 0.000 2.104 15 D HA -0.108 4.531 4.640 -0.002 0.000 0.194 15 D C 2.271 178.560 176.300 -0.018 0.000 0.994 15 D CA 0.505 54.503 54.000 -0.004 0.000 0.830 15 D CB -0.325 40.475 40.800 0.000 0.000 0.959 15 D HN 0.055 nan 8.370 nan 0.000 0.452 16 V N 0.875 120.768 119.914 -0.034 0.000 2.343 16 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 16 V C 2.421 178.495 176.094 -0.034 0.000 1.051 16 V CA 1.763 64.038 62.300 -0.042 0.000 1.036 16 V CB -0.467 31.319 31.823 -0.061 0.000 0.654 16 V HN 0.199 nan 8.190 nan 0.000 0.451 17 K N 0.598 120.981 120.400 -0.029 0.000 2.020 17 K HA -0.266 4.053 4.320 -0.002 0.000 0.212 17 K C 2.298 178.888 176.600 -0.017 0.000 1.050 17 K CA 2.371 58.645 56.287 -0.023 0.000 0.929 17 K CB -0.490 31.998 32.500 -0.018 0.000 0.714 17 K HN 0.652 nan 8.250 nan 0.000 0.443 18 T N -1.906 112.641 114.554 -0.012 0.000 2.821 18 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 18 T C 2.163 176.857 174.700 -0.010 0.000 1.046 18 T CA 1.692 63.787 62.100 -0.008 0.000 1.139 18 T CB -0.414 68.451 68.868 -0.004 0.000 0.871 18 T HN 0.196 nan 8.240 nan 0.000 0.454 19 S N 0.697 116.389 115.700 -0.013 0.000 2.383 19 S HA 0.028 4.497 4.470 -0.002 0.000 0.229 19 S C 1.917 176.508 174.600 -0.016 0.000 1.030 19 S CA 1.176 59.367 58.200 -0.014 0.000 1.002 19 S CB -0.605 62.584 63.200 -0.019 0.000 0.829 19 S HN 0.569 nan 8.310 nan 0.000 0.467 20 L N 1.072 122.283 121.223 -0.019 0.000 2.027 20 L HA -0.110 4.229 4.340 -0.002 0.000 0.206 20 L C 2.628 179.491 176.870 -0.013 0.000 1.074 20 L CA 1.723 56.552 54.840 -0.019 0.000 0.745 20 L CB -0.688 41.356 42.059 -0.025 0.000 0.898 20 L HN 0.488 nan 8.230 nan 0.000 0.433 21 E N -0.358 119.835 120.200 -0.011 0.000 2.150 21 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 21 E C 1.422 178.019 176.600 -0.005 0.000 0.985 21 E CA 1.363 57.758 56.400 -0.007 0.000 0.814 21 E CB -0.340 29.355 29.700 -0.007 0.000 0.752 21 E HN 0.430 nan 8.360 nan 0.000 0.466 22 D N 1.292 121.688 120.400 -0.005 0.000 2.144 22 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 22 D C 2.004 178.302 176.300 -0.004 0.000 0.984 22 D CA 1.619 55.616 54.000 -0.004 0.000 0.834 22 D CB -0.090 40.707 40.800 -0.005 0.000 0.955 22 D HN 0.383 nan 8.370 nan 0.000 0.465 23 A N 0.114 122.931 122.820 -0.005 0.000 2.067 23 A HA 0.183 4.502 4.320 -0.002 0.000 0.219 23 A C 1.882 179.466 177.584 -0.000 0.000 1.158 23 A CA 1.785 53.820 52.037 -0.004 0.000 0.661 23 A CB -0.203 18.793 19.000 -0.008 0.000 0.801 23 A HN 0.335 nan 8.150 nan 0.000 0.452 24 G N -2.268 106.532 108.800 0.001 0.000 2.144 24 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.218 24 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.218 24 G C 0.053 174.958 174.900 0.009 0.000 0.988 24 G CA -0.031 45.073 45.100 0.006 0.000 0.659 24 G HN 0.803 nan 8.290 nan 0.000 0.522 25 V N 1.290 121.204 119.914 0.001 0.000 2.427 25 V HA 0.374 4.493 4.120 -0.002 0.000 0.268 25 V C 1.342 177.432 176.094 -0.007 0.000 1.046 25 V CA -0.160 62.139 62.300 -0.002 0.000 0.970 25 V CB 1.397 33.214 31.823 -0.010 0.000 1.001 25 V HN 0.196 nan 8.190 nan 0.000 0.476 26 L N 4.884 126.103 121.223 -0.008 0.000 2.653 26 L HA 0.578 4.917 4.340 -0.002 0.000 0.231 26 L C 0.894 177.754 176.870 -0.016 0.000 1.153 26 L CA 0.730 55.563 54.840 -0.012 0.000 0.933 26 L CB -0.227 41.825 42.059 -0.012 0.000 1.175 26 L HN 0.883 nan 8.230 nan 0.000 0.473 27 G N -0.596 108.193 108.800 -0.018 0.000 2.355 27 G HA2 0.513 4.472 3.960 -0.002 0.000 0.296 27 G HA3 0.513 4.472 3.960 -0.002 0.000 0.296 27 G C -1.405 173.480 174.900 -0.024 0.000 1.507 27 G CA -0.287 44.801 45.100 -0.021 0.000 0.823 27 G HN -0.019 nan 8.290 nan 0.000 0.569 28 M N -0.640 118.944 119.600 -0.027 0.000 2.880 28 M HA 0.825 5.304 4.480 -0.002 0.000 0.269 28 M C -1.334 174.947 176.300 -0.032 0.000 1.248 28 M CA -0.647 54.633 55.300 -0.033 0.000 0.821 28 M CB 1.800 34.376 32.600 -0.040 0.000 1.650 28 M HN 1.275 nan 8.290 nan 0.000 0.479 29 T N 0.454 114.986 114.554 -0.038 0.000 2.841 29 T HA 0.770 5.119 4.350 -0.002 0.000 0.283 29 T C -1.170 173.506 174.700 -0.041 0.000 1.000 29 T CA -0.488 61.592 62.100 -0.033 0.000 0.977 29 T CB 1.568 70.420 68.868 -0.027 0.000 0.979 29 T HN 0.656 nan 8.240 nan 0.000 0.446 30 V N 3.532 123.427 119.914 -0.033 0.000 2.680 30 V HA 0.882 5.000 4.120 -0.002 0.000 0.309 30 V C -0.085 175.994 176.094 -0.026 0.000 1.052 30 V CA -0.854 61.425 62.300 -0.036 0.000 0.908 30 V CB 1.907 33.711 31.823 -0.033 0.000 1.001 30 V HN 1.264 nan 8.190 nan 0.000 0.431 31 S N 1.589 117.273 115.700 -0.027 0.000 2.579 31 S HA 0.644 5.113 4.470 -0.002 0.000 0.272 31 S C -1.117 173.474 174.600 -0.016 0.000 1.141 31 S CA -1.136 57.055 58.200 -0.015 0.000 0.843 31 S CB 1.865 65.059 63.200 -0.009 0.000 1.122 31 S HN 0.678 nan 8.310 nan 0.000 0.468 32 E N 0.642 120.836 120.200 -0.010 0.000 2.331 32 E HA 0.550 4.899 4.350 -0.002 0.000 0.272 32 E C -0.264 176.327 176.600 -0.016 0.000 1.036 32 E CA -0.570 55.822 56.400 -0.013 0.000 0.864 32 E CB 0.748 30.444 29.700 -0.008 0.000 1.035 32 E HN 0.603 nan 8.360 nan 0.000 0.408 33 I N -1.599 118.957 120.570 -0.023 0.000 3.206 33 I HA 0.382 4.551 4.170 -0.002 0.000 0.313 33 I C -0.878 175.197 176.117 -0.071 0.000 1.103 33 I CA -1.034 60.250 61.300 -0.027 0.000 0.985 33 I CB 1.605 39.615 38.000 0.017 0.000 1.240 33 I HN 0.152 nan 8.210 nan 0.000 0.464 34 Q N 1.473 121.207 119.800 -0.110 0.000 2.333 34 Q HA 0.635 4.974 4.340 -0.002 0.000 0.268 34 Q C -0.726 175.390 176.000 0.194 0.000 1.007 34 Q CA -0.432 55.284 55.803 -0.144 0.000 0.810 34 Q CB 2.021 30.298 28.738 -0.770 0.000 1.264 34 Q HN 1.070 nan 8.270 nan 0.000 0.452 35 G N 2.043 110.990 108.800 0.245 0.000 2.478 35 G HA2 0.421 4.380 3.960 -0.002 0.000 0.317 35 G HA3 0.421 4.380 3.960 -0.002 0.000 0.317 35 G C -1.617 173.360 174.900 0.128 0.000 1.259 35 G CA -0.386 44.842 45.100 0.214 0.000 0.933 35 G HN 0.540 nan 8.290 nan 0.000 0.478 36 Y N 2.298 122.502 120.300 -0.160 0.000 2.323 36 Y HA 0.650 5.199 4.550 -0.002 0.000 0.331 36 Y C 0.570 176.361 175.900 -0.182 0.000 1.092 36 Y CA 0.209 58.055 58.100 -0.423 0.000 1.150 36 Y CB 1.656 39.659 38.460 -0.761 0.000 1.200 36 Y HN 0.811 nan 8.280 nan 0.000 0.472 37 G N 5.274 113.582 108.800 -0.820 0.000 2.578 37 G HA2 0.287 4.246 3.960 -0.002 0.000 0.302 37 G HA3 0.287 4.246 3.960 -0.002 0.000 0.302 37 G C -1.481 173.075 174.900 -0.575 0.000 1.243 37 G CA -1.282 43.418 45.100 -0.666 0.000 0.843 37 G HN 0.778 nan 8.290 nan 0.000 0.486 52 S N -0.401 115.504 115.700 0.341 0.000 2.671 52 S HA 0.393 4.862 4.470 -0.002 0.000 0.272 52 S C 0.876 175.632 174.600 0.259 0.000 1.174 52 S CA -0.188 58.162 58.200 0.250 0.000 1.004 52 S CB 1.343 64.662 63.200 0.198 0.000 1.077 52 S HN 0.735 nan 8.310 nan 0.000 0.553 53 V N 1.103 121.113 119.914 0.159 0.000 2.626 53 V HA -0.168 3.951 4.120 -0.002 0.000 0.252 53 V C 1.335 177.507 176.094 0.129 0.000 1.067 53 V CA 2.442 64.819 62.300 0.128 0.000 1.081 53 V CB -1.449 30.424 31.823 0.084 0.000 0.686 53 V HN 0.895 nan 8.190 nan 0.000 0.468 54 D N -0.979 119.488 120.400 0.111 0.000 2.312 54 D HA -0.048 4.591 4.640 -0.002 0.000 0.211 54 D C 0.453 176.773 176.300 0.033 0.000 0.964 54 D CA 0.403 54.445 54.000 0.070 0.000 0.877 54 D CB -0.200 40.591 40.800 -0.015 0.000 0.924 54 D HN 0.490 nan 8.370 nan 0.000 0.515 55 F N 0.824 120.855 119.950 0.134 0.000 2.412 55 F HA 0.362 4.888 4.527 -0.002 0.000 0.348 55 F C 0.309 176.132 175.800 0.039 0.000 1.102 55 F CA -0.690 57.363 58.000 0.089 0.000 1.196 55 F CB 1.042 40.063 39.000 0.034 0.000 1.144 55 F HN -0.292 nan 8.300 nan 0.000 0.541 56 V N 4.291 124.318 119.914 0.188 0.000 2.638 56 V HA 0.375 4.494 4.120 -0.002 0.000 0.306 56 V C -2.371 173.761 176.094 0.064 0.000 1.052 56 V CA -2.244 60.117 62.300 0.101 0.000 0.885 56 V CB 2.092 33.957 31.823 0.070 0.000 0.999 56 V HN 0.480 nan 8.190 nan 0.000 0.424 57 P HA 0.326 nan 4.420 nan 0.000 0.271 57 P C -0.774 176.535 177.300 0.015 0.000 1.216 57 P CA -0.110 62.996 63.100 0.009 0.000 0.776 57 P CB 0.595 32.306 31.700 0.018 0.000 0.881 58 K N 0.928 121.327 120.400 -0.002 0.000 2.439 58 K HA 0.597 4.916 4.320 -0.002 0.000 0.260 58 K C -0.905 175.679 176.600 -0.026 0.000 1.032 58 K CA -0.946 55.332 56.287 -0.015 0.000 0.882 58 K CB 2.248 34.745 32.500 -0.004 0.000 1.420 58 K HN 0.270 nan 8.250 nan 0.000 0.455 59 V N -1.465 118.422 119.914 -0.045 0.000 2.513 59 V HA 0.585 4.704 4.120 -0.002 0.000 0.299 59 V C -0.117 175.941 176.094 -0.060 0.000 1.035 59 V CA -0.996 61.276 62.300 -0.046 0.000 0.889 59 V CB 1.785 33.577 31.823 -0.051 0.000 0.988 59 V HN 0.652 nan 8.190 nan 0.000 0.440 60 R N 4.257 124.723 120.500 -0.056 0.000 2.207 60 R HA 0.596 4.935 4.340 -0.002 0.000 0.334 60 R C -1.023 175.220 176.300 -0.095 0.000 1.013 60 R CA -0.560 55.489 56.100 -0.085 0.000 0.858 60 R CB 0.880 31.143 30.300 -0.061 0.000 1.094 60 R HN 0.891 nan 8.270 nan 0.000 0.457 61 I N 4.107 124.600 120.570 -0.128 0.000 2.321 61 I HA 0.255 4.424 4.170 -0.002 0.000 0.291 61 I C -0.231 175.797 176.117 -0.148 0.000 0.998 61 I CA -0.465 60.765 61.300 -0.117 0.000 1.227 61 I CB 1.713 39.648 38.000 -0.108 0.000 1.368 61 I HN 0.443 nan 8.210 nan 0.000 0.466 62 E N 5.860 125.991 120.200 -0.114 0.000 2.176 62 E HA 0.476 4.825 4.350 -0.002 0.000 0.267 62 E C -0.995 175.556 176.600 -0.081 0.000 0.893 62 E CA -0.707 55.624 56.400 -0.115 0.000 0.761 62 E CB 2.726 32.371 29.700 -0.092 0.000 1.133 62 E HN 0.479 nan 8.360 nan 0.000 0.409 63 V N 0.609 120.475 119.914 -0.080 0.000 2.443 63 V HA 0.480 4.599 4.120 -0.002 0.000 0.293 63 V C -0.330 175.741 176.094 -0.038 0.000 1.021 63 V CA -0.912 61.357 62.300 -0.051 0.000 0.848 63 V CB 1.363 33.158 31.823 -0.047 0.000 0.998 63 V HN 0.359 nan 8.190 nan 0.000 0.424 64 V N 6.581 126.482 119.914 -0.022 0.000 2.508 64 V HA 0.574 4.693 4.120 -0.002 0.000 0.281 64 V C 0.604 176.702 176.094 0.007 0.000 1.041 64 V CA 0.478 62.776 62.300 -0.005 0.000 1.016 64 V CB 0.919 32.743 31.823 0.002 0.000 0.984 64 V HN 1.176 nan 8.190 nan 0.000 0.478 65 V N 1.303 121.229 119.914 0.020 0.000 3.141 65 V HA 0.721 4.840 4.120 -0.002 0.000 0.312 65 V C -0.771 175.358 176.094 0.058 0.000 1.157 65 V CA -1.252 61.070 62.300 0.037 0.000 1.041 65 V CB 2.184 34.020 31.823 0.021 0.000 1.071 65 V HN 0.670 nan 8.190 nan 0.000 0.441 66 D N 2.028 122.472 120.400 0.073 0.000 2.372 66 D HA 0.234 4.873 4.640 -0.002 0.000 0.243 66 D C 0.731 177.052 176.300 0.035 0.000 1.121 66 D CA 0.436 54.472 54.000 0.059 0.000 0.898 66 D CB 0.841 41.656 40.800 0.024 0.000 1.202 66 D HN 0.872 nan 8.370 nan 0.000 0.428 67 D N -0.013 120.413 120.400 0.042 0.000 2.350 67 D HA -0.168 4.471 4.640 -0.002 0.000 0.216 67 D C 1.280 177.583 176.300 0.004 0.000 0.968 67 D CA 0.697 54.720 54.000 0.037 0.000 0.894 67 D CB -0.306 40.542 40.800 0.081 0.000 0.909 67 D HN 0.283 nan 8.370 nan 0.000 0.520 68 S N -0.182 115.502 115.700 -0.027 0.000 2.428 68 S HA -0.049 4.420 4.470 -0.002 0.000 0.230 68 S C 1.903 176.490 174.600 -0.023 0.000 1.014 68 S CA 0.329 58.505 58.200 -0.040 0.000 0.957 68 S CB -0.483 62.673 63.200 -0.072 0.000 0.784 68 S HN 0.215 nan 8.310 nan 0.000 0.499 69 I N 0.974 121.536 120.570 -0.013 0.000 3.928 69 I HA 0.328 4.497 4.170 -0.002 0.000 0.335 69 I C 1.983 178.099 176.117 -0.000 0.000 1.325 69 I CA 0.131 61.428 61.300 -0.006 0.000 1.107 69 I CB -0.061 37.938 38.000 -0.001 0.000 1.014 69 I HN 0.489 nan 8.210 nan 0.000 0.400 70 V N 0.510 120.426 119.914 0.003 0.000 2.407 70 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 70 V C 2.078 178.173 176.094 0.003 0.000 1.041 70 V CA 2.560 64.864 62.300 0.006 0.000 1.040 70 V CB -0.235 31.598 31.823 0.015 0.000 0.671 70 V HN 0.479 nan 8.190 nan 0.000 0.455 71 D N -0.169 120.233 120.400 0.004 0.000 2.149 71 D HA -0.147 4.492 4.640 -0.002 0.000 0.198 71 D C 2.329 178.628 176.300 -0.002 0.000 0.990 71 D CA 1.543 55.544 54.000 0.003 0.000 0.839 71 D CB -0.167 40.636 40.800 0.003 0.000 0.948 71 D HN 0.368 nan 8.370 nan 0.000 0.460 72 K N -0.159 120.238 120.400 -0.004 0.000 2.031 72 K HA -0.040 4.279 4.320 -0.002 0.000 0.205 72 K C 2.174 178.769 176.600 -0.009 0.000 1.049 72 K CA 0.670 56.954 56.287 -0.006 0.000 0.939 72 K CB -0.762 31.734 32.500 -0.006 0.000 0.717 72 K HN 0.067 nan 8.250 nan 0.000 0.438 73 V N 0.637 120.546 119.914 -0.010 0.000 2.261 73 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 73 V C 2.428 178.509 176.094 -0.022 0.000 1.047 73 V CA 2.192 64.482 62.300 -0.016 0.000 1.015 73 V CB -0.591 31.222 31.823 -0.016 0.000 0.642 73 V HN 0.300 nan 8.190 nan 0.000 0.446 74 V N 0.411 120.314 119.914 -0.018 0.000 2.282 74 V HA -0.328 3.791 4.120 -0.002 0.000 0.249 74 V C 2.286 178.370 176.094 -0.017 0.000 1.057 74 V CA 2.477 64.765 62.300 -0.020 0.000 1.032 74 V CB -0.763 31.057 31.823 -0.005 0.000 0.645 74 V HN 0.569 nan 8.190 nan 0.000 0.447 75 D N -0.209 120.185 120.400 -0.011 0.000 2.144 75 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 75 D C 2.428 178.719 176.300 -0.014 0.000 0.978 75 D CA 1.576 55.571 54.000 -0.010 0.000 0.833 75 D CB -0.323 40.474 40.800 -0.005 0.000 0.961 75 D HN 0.580 nan 8.370 nan 0.000 0.470 76 S N 0.399 116.089 115.700 -0.016 0.000 2.359 76 S HA -0.160 4.309 4.470 -0.002 0.000 0.224 76 S C 2.207 176.792 174.600 -0.025 0.000 1.035 76 S CA 0.759 58.948 58.200 -0.018 0.000 1.018 76 S CB -0.642 62.547 63.200 -0.017 0.000 0.876 76 S HN 0.252 nan 8.310 nan 0.000 0.448 77 I N 1.318 121.869 120.570 -0.033 0.000 2.099 77 I HA -0.167 4.002 4.170 -0.002 0.000 0.239 77 I C 2.614 178.705 176.117 -0.043 0.000 1.066 77 I CA 1.459 62.732 61.300 -0.045 0.000 1.324 77 I CB -0.717 37.247 38.000 -0.059 0.000 1.037 77 I HN 0.221 nan 8.210 nan 0.000 0.401 78 V N 0.660 120.555 119.914 -0.033 0.000 2.282 78 V HA -0.360 3.759 4.120 -0.002 0.000 0.249 78 V C 2.642 178.722 176.094 -0.023 0.000 1.057 78 V CA 2.178 64.463 62.300 -0.026 0.000 1.032 78 V CB -0.774 31.041 31.823 -0.014 0.000 0.645 78 V HN 0.373 nan 8.190 nan 0.000 0.447 79 R N -0.371 120.117 120.500 -0.019 0.000 2.083 79 R HA -0.177 4.162 4.340 -0.002 0.000 0.237 79 R C 2.225 178.515 176.300 -0.017 0.000 1.137 79 R CA 1.849 57.941 56.100 -0.014 0.000 0.951 79 R CB -0.467 29.826 30.300 -0.011 0.000 0.851 79 R HN 0.555 nan 8.270 nan 0.000 0.434 80 A N -0.473 122.332 122.820 -0.025 0.000 2.021 80 A HA 0.148 4.467 4.320 -0.002 0.000 0.216 80 A C 1.982 179.538 177.584 -0.046 0.000 1.163 80 A CA 1.002 53.023 52.037 -0.027 0.000 0.676 80 A CB -0.148 18.835 19.000 -0.029 0.000 0.818 80 A HN 0.417 nan 8.150 nan 0.000 0.453 81 A N -0.660 122.123 122.820 -0.062 0.000 2.208 81 A HA 0.159 4.478 4.320 -0.002 0.000 0.209 81 A C 1.318 178.856 177.584 -0.077 0.000 1.161 81 A CA -0.035 51.945 52.037 -0.094 0.000 0.782 81 A CB -0.298 18.643 19.000 -0.098 0.000 0.816 81 A HN 0.420 nan 8.150 nan 0.000 0.477 82 R N -0.030 120.446 120.500 -0.040 0.000 2.347 82 R HA 0.304 4.643 4.340 -0.002 0.000 0.304 82 R C 0.211 176.512 176.300 0.003 0.000 1.072 82 R CA 0.519 56.608 56.100 -0.019 0.000 0.980 82 R CB 0.482 30.777 30.300 -0.008 0.000 0.986 82 R HN 0.224 nan 8.270 nan 0.000 0.448 83 T N 1.526 116.089 114.554 0.015 0.000 3.056 83 T HA 0.206 4.555 4.350 -0.002 0.000 0.243 83 T C 1.046 175.774 174.700 0.047 0.000 0.995 83 T CA 0.520 62.655 62.100 0.059 0.000 1.091 83 T CB 0.527 69.454 68.868 0.097 0.000 0.990 83 T HN 0.845 nan 8.240 nan 0.000 0.464 84 G N 1.409 110.226 108.800 0.029 0.000 2.218 84 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.216 84 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.216 84 G C 0.093 175.007 174.900 0.023 0.000 0.994 84 G CA -0.322 44.792 45.100 0.022 0.000 0.637 84 G HN 0.338 nan 8.290 nan 0.000 0.505 85 K N 1.089 121.510 120.400 0.034 0.000 2.095 85 K HA 0.608 4.927 4.320 -0.002 0.000 0.252 85 K C 1.216 177.829 176.600 0.022 0.000 0.977 85 K CA -0.806 55.501 56.287 0.033 0.000 0.900 85 K CB 1.632 34.164 32.500 0.055 0.000 1.060 85 K HN 0.690 nan 8.250 nan 0.000 0.449 86 I N -2.151 118.427 120.570 0.012 0.000 2.752 86 I HA 0.189 4.358 4.170 -0.002 0.000 0.287 86 I C 0.892 177.010 176.117 0.001 0.000 1.188 86 I CA 0.543 61.842 61.300 -0.002 0.000 1.427 86 I CB 0.002 37.994 38.000 -0.014 0.000 1.365 86 I HN 0.802 nan 8.210 nan 0.000 0.585 87 G N 3.397 112.188 108.800 -0.014 0.000 2.148 87 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.203 87 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.203 87 G C 0.291 175.178 174.900 -0.021 0.000 0.993 87 G CA 0.208 45.297 45.100 -0.018 0.000 0.661 87 G HN 0.765 nan 8.290 nan 0.000 0.518 88 D N 0.564 120.951 120.400 -0.023 0.000 2.218 88 D HA 0.342 4.981 4.640 -0.002 0.000 0.204 88 D C 1.920 178.193 176.300 -0.044 0.000 0.976 88 D CA 2.612 56.586 54.000 -0.042 0.000 0.853 88 D CB -0.085 40.697 40.800 -0.030 0.000 0.939 88 D HN 1.717 nan 8.370 nan 0.000 0.481 89 G N -0.191 108.597 108.800 -0.020 0.000 2.500 89 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.209 89 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.209 89 G C -1.027 173.891 174.900 0.031 0.000 1.283 89 G CA -0.311 44.790 45.100 0.003 0.000 0.960 89 G HN 0.269 nan 8.290 nan 0.000 0.528 90 K N -1.445 118.997 120.400 0.069 0.000 2.509 90 K HA 0.756 5.075 4.320 -0.002 0.000 0.266 90 K C -1.453 175.199 176.600 0.086 0.000 0.987 90 K CA -1.041 55.322 56.287 0.126 0.000 0.868 90 K CB 2.849 35.493 32.500 0.240 0.000 1.421 90 K HN 0.868 nan 8.250 nan 0.000 0.444 91 V N 1.168 121.141 119.914 0.099 0.000 2.525 91 V HA 0.523 4.642 4.120 -0.002 0.000 0.299 91 V C -1.377 174.803 176.094 0.144 0.000 1.034 91 V CA -0.690 61.604 62.300 -0.011 0.000 0.863 91 V CB 0.707 32.509 31.823 -0.035 0.000 0.999 91 V HN 0.925 nan 8.190 nan 0.000 0.423 92 W N 4.549 125.844 121.300 -0.007 0.000 2.902 92 W HA 0.913 5.570 4.660 -0.004 0.000 0.346 92 W C -1.217 175.301 176.519 -0.001 0.000 1.139 92 W CA -1.439 55.903 57.345 -0.004 0.000 1.139 92 W CB 1.482 30.940 29.460 -0.003 0.000 1.439 92 W HN 0.535 nan 8.180 nan 0.000 0.558 93 V N 1.993 122.069 119.914 0.270 0.000 2.914 93 V HA 0.905 5.024 4.120 -0.002 0.000 0.314 93 V C -0.797 175.422 176.094 0.210 0.000 1.084 93 V CA -0.300 62.092 62.300 0.154 0.000 0.963 93 V CB 1.720 33.586 31.823 0.070 0.000 1.025 93 V HN 1.288 nan 8.190 nan 0.000 0.432 94 S N 4.347 120.139 115.700 0.154 0.000 2.550 94 S HA 0.779 5.248 4.470 -0.002 0.000 0.270 94 S C -3.293 171.357 174.600 0.084 0.000 1.145 94 S CA -1.351 56.931 58.200 0.138 0.000 0.852 94 S CB 1.904 65.220 63.200 0.194 0.000 1.119 94 S HN 0.834 nan 8.310 nan 0.000 0.465 95 P HA 0.411 nan 4.420 nan 0.000 0.272 95 P C -1.037 176.287 177.300 0.040 0.000 1.223 95 P CA -0.458 62.669 63.100 0.044 0.000 0.784 95 P CB 0.592 32.310 31.700 0.031 0.000 0.923 96 V N 2.819 122.752 119.914 0.032 0.000 2.483 96 V HA 0.112 4.231 4.120 -0.002 0.000 0.297 96 V C 0.698 176.803 176.094 0.017 0.000 1.027 96 V CA -0.238 62.078 62.300 0.026 0.000 0.855 96 V CB 1.491 33.331 31.823 0.029 0.000 0.995 96 V HN 0.443 nan 8.190 nan 0.000 0.424 97 D N 2.433 122.839 120.400 0.011 0.000 2.097 97 D HA -0.007 4.632 4.640 -0.002 0.000 0.197 97 D C 0.872 177.175 176.300 0.004 0.000 0.984 97 D CA 1.544 55.545 54.000 0.001 0.000 0.826 97 D CB 0.177 40.978 40.800 0.001 0.000 0.973 97 D HN 0.710 nan 8.370 nan 0.000 0.460 98 T N -1.565 112.996 114.554 0.011 0.000 2.889 98 T HA 0.636 4.985 4.350 -0.002 0.000 0.315 98 T C -0.693 174.016 174.700 0.015 0.000 1.291 98 T CA -0.849 61.260 62.100 0.014 0.000 1.028 98 T CB 2.189 71.063 68.868 0.010 0.000 1.235 98 T HN 0.048 nan 8.240 nan 0.000 0.491 99 I N 1.373 121.952 120.570 0.016 0.000 2.569 99 I HA 0.693 4.862 4.170 -0.002 0.000 0.290 99 I C -1.730 174.391 176.117 0.006 0.000 1.088 99 I CA -0.984 60.322 61.300 0.011 0.000 1.047 99 I CB 1.591 39.598 38.000 0.011 0.000 1.237 99 I HN 0.620 nan 8.210 nan 0.000 0.421 100 V N 7.191 127.106 119.914 0.002 0.000 2.495 100 V HA 0.495 4.614 4.120 -0.002 0.000 0.298 100 V C 0.022 176.112 176.094 -0.007 0.000 1.031 100 V CA -0.732 61.567 62.300 -0.002 0.000 0.871 100 V CB 1.643 33.467 31.823 0.000 0.000 0.988 100 V HN 0.720 nan 8.190 nan 0.000 0.432 101 R N 2.988 123.481 120.500 -0.012 0.000 2.347 101 R HA 0.329 4.667 4.340 -0.002 0.000 0.304 101 R C 0.700 176.994 176.300 -0.010 0.000 1.072 101 R CA -0.246 55.846 56.100 -0.015 0.000 0.980 101 R CB 1.276 31.562 30.300 -0.022 0.000 0.986 101 R HN 0.614 nan 8.270 nan 0.000 0.448 102 V N 5.144 125.052 119.914 -0.009 0.000 2.332 102 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 102 V C 2.548 178.638 176.094 -0.007 0.000 1.055 102 V CA 1.840 64.136 62.300 -0.006 0.000 1.038 102 V CB -0.652 31.168 31.823 -0.006 0.000 0.651 102 V HN 0.789 nan 8.190 nan 0.000 0.450 103 R N 0.020 120.515 120.500 -0.009 0.000 2.081 103 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 103 R C 2.406 178.701 176.300 -0.007 0.000 1.131 103 R CA 2.290 58.385 56.100 -0.008 0.000 0.960 103 R CB -0.344 29.950 30.300 -0.010 0.000 0.856 103 R HN 0.762 nan 8.270 nan 0.000 0.436 104 T N -5.207 109.342 114.554 -0.009 0.000 3.053 104 T HA 0.235 4.584 4.350 -0.002 0.000 0.236 104 T C 1.385 176.082 174.700 -0.005 0.000 0.996 104 T CA 0.812 62.908 62.100 -0.007 0.000 1.185 104 T CB 0.528 69.390 68.868 -0.010 0.000 0.892 104 T HN 0.328 nan 8.240 nan 0.000 0.432 105 G N 1.162 109.958 108.800 -0.006 0.000 2.192 105 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.193 105 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.193 105 G C -0.279 174.620 174.900 -0.002 0.000 0.999 105 G CA -0.193 44.906 45.100 -0.003 0.000 0.659 105 G HN 0.644 nan 8.290 nan 0.000 0.503 106 E N 0.630 120.826 120.200 -0.006 0.000 2.465 106 E HA 0.380 4.729 4.350 -0.002 0.000 0.260 106 E C 0.761 177.359 176.600 -0.004 0.000 0.980 106 E CA 0.441 56.837 56.400 -0.007 0.000 0.927 106 E CB 0.477 30.166 29.700 -0.018 0.000 0.934 106 E HN 0.388 nan 8.360 nan 0.000 0.459 107 R N 1.086 121.590 120.500 0.005 0.000 2.787 107 R HA 0.527 4.865 4.340 -0.002 0.000 0.271 107 R C 0.497 176.812 176.300 0.025 0.000 0.993 107 R CA 0.244 56.352 56.100 0.013 0.000 0.993 107 R CB 1.718 32.028 30.300 0.016 0.000 1.155 107 R HN 0.736 nan 8.270 nan 0.000 0.486 108 G N 1.124 109.945 108.800 0.035 0.000 2.566 108 G HA2 -0.414 3.545 3.960 -0.002 0.000 0.280 108 G HA3 -0.414 3.545 3.960 -0.002 0.000 0.280 108 G C 0.763 175.708 174.900 0.075 0.000 1.225 108 G CA 0.637 45.776 45.100 0.066 0.000 0.966 108 G HN 0.870 nan 8.290 nan 0.000 0.560 109 H N 1.350 120.433 119.070 0.021 0.000 2.422 109 H HA -0.095 4.460 4.556 -0.003 0.000 0.298 109 H C 2.122 177.454 175.328 0.007 0.000 1.098 109 H CA 2.266 58.322 56.048 0.013 0.000 1.315 109 H CB -0.156 29.612 29.762 0.010 0.000 1.382 109 H HN 0.480 nan 8.280 nan 0.000 0.523 110 D N 0.304 120.649 120.400 -0.092 0.000 2.351 110 D HA -0.036 4.603 4.640 -0.002 0.000 0.216 110 D C 1.825 178.055 176.300 -0.116 0.000 0.968 110 D CA 0.864 54.787 54.000 -0.128 0.000 0.899 110 D CB -0.136 40.651 40.800 -0.022 0.000 0.907 110 D HN 0.502 nan 8.370 nan 0.000 0.514 111 A N -0.332 122.434 122.820 -0.090 0.000 2.178 111 A HA 0.168 4.486 4.320 -0.002 0.000 0.211 111 A C 1.081 178.618 177.584 -0.079 0.000 1.157 111 A CA 0.029 52.028 52.037 -0.063 0.000 0.780 111 A CB -0.012 18.971 19.000 -0.029 0.000 0.828 111 A HN 0.125 nan 8.150 nan 0.000 0.476 112 L N 0.000 121.147 121.223 -0.127 0.000 2.949 112 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 112 L CA 0.000 54.775 54.840 -0.109 0.000 0.813 112 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502