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 1x0g_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVELTPAAIQ ELERLQTHXX XXXXAAILRI QVQPSECGDW RYDLALVAEP DATA SEQUENCE KPTDLLTQSQ GWTIAIAAEA AELLRGLRVD YIEDLMGGAF RFHNPNASQT DATA SEQUENCE CGCGMAFRVS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 V N 1.398 121.321 119.914 0.014 0.000 2.614 2 V HA 0.347 4.466 4.120 -0.001 0.000 0.291 2 V C 0.033 176.136 176.094 0.014 0.000 1.049 2 V CA -0.089 62.220 62.300 0.015 0.000 1.038 2 V CB 1.032 32.863 31.823 0.014 0.000 0.980 2 V HN 0.721 nan 8.190 nan 0.000 0.481 3 E N 4.199 124.408 120.200 0.015 0.000 2.248 3 E HA 0.619 4.969 4.350 -0.001 0.000 0.267 3 E C -1.686 174.922 176.600 0.014 0.000 0.877 3 E CA -0.742 55.667 56.400 0.014 0.000 0.759 3 E CB 1.722 31.431 29.700 0.015 0.000 1.182 3 E HN 0.634 nan 8.360 nan 0.000 0.418 4 L N 4.161 125.392 121.223 0.014 0.000 2.343 4 L HA 0.365 4.705 4.340 -0.001 0.000 0.278 4 L C 0.415 177.293 176.870 0.013 0.000 0.996 4 L CA -1.045 53.803 54.840 0.014 0.000 0.831 4 L CB 1.503 43.570 42.059 0.014 0.000 1.232 4 L HN 0.704 nan 8.230 nan 0.000 0.413 5 T N -0.332 114.230 114.554 0.013 0.000 2.855 5 T HA 0.081 4.430 4.350 -0.001 0.000 0.322 5 T C -1.713 172.994 174.700 0.012 0.000 1.088 5 T CA -0.932 61.175 62.100 0.013 0.000 1.104 5 T CB 0.578 69.453 68.868 0.013 0.000 0.996 5 T HN 0.343 nan 8.240 nan 0.000 0.549 6 P HA -0.064 nan 4.420 nan 0.000 0.216 6 P C 1.741 179.048 177.300 0.012 0.000 1.150 6 P CA 1.589 64.696 63.100 0.011 0.000 0.843 6 P CB -0.374 31.332 31.700 0.010 0.000 0.787 7 A N -0.193 122.634 122.820 0.012 0.000 1.978 7 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 7 A C 2.254 179.847 177.584 0.015 0.000 1.170 7 A CA 2.125 54.170 52.037 0.013 0.000 0.636 7 A CB -1.450 17.557 19.000 0.012 0.000 0.810 7 A HN 0.238 nan 8.150 nan 0.000 0.448 8 A N -1.199 121.629 122.820 0.015 0.000 2.030 8 A HA 0.218 4.537 4.320 -0.001 0.000 0.215 8 A C 1.856 179.451 177.584 0.018 0.000 1.164 8 A CA 0.992 53.039 52.037 0.017 0.000 0.697 8 A CB -0.326 18.684 19.000 0.016 0.000 0.827 8 A HN 0.352 nan 8.150 nan 0.000 0.457 9 I N -0.114 120.465 120.570 0.016 0.000 2.315 9 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 9 I C 2.397 178.524 176.117 0.017 0.000 1.117 9 I CA 1.279 62.588 61.300 0.015 0.000 1.404 9 I CB -0.345 37.663 38.000 0.012 0.000 1.071 9 I HN 0.291 nan 8.210 nan 0.000 0.419 10 Q N -0.417 119.393 119.800 0.017 0.000 2.137 10 Q HA -0.192 4.148 4.340 -0.001 0.000 0.198 10 Q C 2.109 178.124 176.000 0.025 0.000 0.960 10 Q CA 1.101 56.914 55.803 0.018 0.000 0.847 10 Q CB -0.131 28.616 28.738 0.016 0.000 0.915 10 Q HN 0.479 nan 8.270 nan 0.000 0.448 11 E N 0.644 120.860 120.200 0.027 0.000 2.268 11 E HA -0.091 4.259 4.350 -0.001 0.000 0.195 11 E C 1.768 178.394 176.600 0.043 0.000 0.995 11 E CA 0.661 57.083 56.400 0.036 0.000 0.836 11 E CB -0.099 29.619 29.700 0.030 0.000 0.763 11 E HN 0.263 nan 8.360 nan 0.000 0.491 12 L N -0.100 121.144 121.223 0.035 0.000 2.127 12 L HA 0.030 4.369 4.340 -0.001 0.000 0.203 12 L C 2.364 179.256 176.870 0.036 0.000 1.080 12 L CA 0.963 55.826 54.840 0.038 0.000 0.768 12 L CB -0.277 41.800 42.059 0.029 0.000 0.924 12 L HN 0.098 nan 8.230 nan 0.000 0.444 13 E N 0.048 120.263 120.200 0.024 0.000 2.097 13 E HA -0.303 4.047 4.350 -0.001 0.000 0.196 13 E C 2.149 178.755 176.600 0.010 0.000 1.000 13 E CA 1.305 57.713 56.400 0.013 0.000 0.804 13 E CB -0.126 29.577 29.700 0.006 0.000 0.740 13 E HN 0.285 nan 8.360 nan 0.000 0.454 14 R N 1.079 121.595 120.500 0.027 0.000 2.132 14 R HA -0.227 4.113 4.340 -0.001 0.000 0.233 14 R C 2.417 178.775 176.300 0.097 0.000 1.125 14 R CA 1.781 57.908 56.100 0.046 0.000 0.914 14 R CB -0.623 29.731 30.300 0.090 0.000 0.845 14 R HN 0.151 nan 8.270 nan 0.000 0.431 15 L N 0.631 121.946 121.223 0.154 0.000 2.021 15 L HA -0.285 4.055 4.340 -0.001 0.000 0.215 15 L C 3.019 179.973 176.870 0.139 0.000 1.074 15 L CA 1.976 56.937 54.840 0.202 0.000 0.760 15 L CB -0.606 41.526 42.059 0.121 0.000 0.889 15 L HN 0.539 nan 8.230 nan 0.000 0.433 16 Q N -0.292 119.547 119.800 0.065 0.000 2.226 16 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 16 Q C 1.906 177.911 176.000 0.009 0.000 0.975 16 Q CA 1.938 57.762 55.803 0.036 0.000 0.866 16 Q CB 0.016 28.766 28.738 0.020 0.000 0.915 16 Q HN 0.649 nan 8.270 nan 0.000 0.440 17 T N -1.902 112.628 114.554 -0.040 0.000 3.160 17 T HA 0.013 4.362 4.350 -0.001 0.000 0.257 17 T C 0.644 175.250 174.700 -0.157 0.000 1.147 17 T CA -0.068 61.967 62.100 -0.109 0.000 1.064 17 T CB -0.087 68.688 68.868 -0.155 0.000 0.949 17 T HN 0.175 nan 8.240 nan 0.000 0.526 26 A N 1.814 124.636 122.820 0.004 0.000 2.359 26 A HA 0.448 4.767 4.320 -0.001 0.000 0.240 26 A C 0.736 178.325 177.584 0.008 0.000 1.306 26 A CA 0.468 52.509 52.037 0.006 0.000 0.898 26 A CB -0.997 18.006 19.000 0.006 0.000 0.956 26 A HN 1.771 nan 8.150 nan 0.000 0.497 27 I N 0.212 120.787 120.570 0.008 0.000 2.578 27 I HA 0.235 4.404 4.170 -0.001 0.000 0.286 27 I C -0.183 175.940 176.117 0.011 0.000 1.126 27 I CA -0.611 60.694 61.300 0.009 0.000 1.380 27 I CB 0.395 38.400 38.000 0.007 0.000 1.408 27 I HN 0.185 nan 8.210 nan 0.000 0.532 28 L N 8.586 129.816 121.223 0.012 0.000 2.369 28 L HA 0.348 4.688 4.340 -0.001 0.000 0.279 28 L C -0.139 176.739 176.870 0.013 0.000 1.108 28 L CA 0.375 55.224 54.840 0.014 0.000 0.852 28 L CB 0.450 42.518 42.059 0.015 0.000 1.169 28 L HN 0.793 nan 8.230 nan 0.000 0.452 29 R N 5.841 126.350 120.500 0.014 0.000 2.562 29 R HA 0.727 5.066 4.340 -0.001 0.000 0.298 29 R C -1.355 174.953 176.300 0.014 0.000 0.961 29 R CA -0.646 55.461 56.100 0.013 0.000 0.881 29 R CB 1.051 31.358 30.300 0.012 0.000 1.159 29 R HN 0.801 nan 8.270 nan 0.000 0.450 30 I N 4.097 124.675 120.570 0.013 0.000 2.509 30 I HA 0.351 4.520 4.170 -0.001 0.000 0.293 30 I C -0.536 175.588 176.117 0.012 0.000 1.020 30 I CA -1.001 60.307 61.300 0.013 0.000 1.088 30 I CB 2.084 40.092 38.000 0.013 0.000 1.267 30 I HN 0.682 nan 8.210 nan 0.000 0.430 31 Q N 4.690 124.497 119.800 0.011 0.000 2.495 31 Q HA 0.794 5.134 4.340 -0.001 0.000 0.287 31 Q C -1.192 174.813 176.000 0.009 0.000 1.078 31 Q CA -1.055 54.754 55.803 0.010 0.000 0.793 31 Q CB 2.883 31.627 28.738 0.010 0.000 1.459 31 Q HN 0.496 nan 8.270 nan 0.000 0.422 32 V N -1.832 118.087 119.914 0.008 0.000 2.919 32 V HA 0.702 4.822 4.120 -0.001 0.000 0.316 32 V C -1.006 175.091 176.094 0.005 0.000 1.077 32 V CA -0.814 61.490 62.300 0.006 0.000 0.977 32 V CB 1.440 33.267 31.823 0.006 0.000 1.039 32 V HN 0.934 nan 8.190 nan 0.000 0.441 33 Q N 1.513 121.314 119.800 0.003 0.000 2.397 33 Q HA 0.726 5.065 4.340 -0.001 0.000 0.275 33 Q C -2.940 173.059 176.000 -0.001 0.000 1.090 33 Q CA -1.981 53.823 55.803 0.002 0.000 0.809 33 Q CB 1.299 30.039 28.738 0.002 0.000 1.362 33 Q HN 0.641 nan 8.270 nan 0.000 0.431 34 P HA 0.099 nan 4.420 nan 0.000 0.265 34 P C -0.886 176.410 177.300 -0.008 0.000 1.193 34 P CA 0.134 63.231 63.100 -0.004 0.000 0.765 34 P CB 1.174 32.872 31.700 -0.004 0.000 0.823 35 S N 0.937 116.630 115.700 -0.011 0.000 2.843 35 S HA 0.605 5.074 4.470 -0.001 0.000 0.301 35 S C -1.594 172.993 174.600 -0.023 0.000 1.206 35 S CA -0.634 57.556 58.200 -0.016 0.000 0.875 35 S CB 1.057 64.247 63.200 -0.016 0.000 1.248 35 S HN 0.375 nan 8.310 nan 0.000 0.555 36 E N -0.231 119.951 120.200 -0.030 0.000 2.340 36 E HA 0.666 5.015 4.350 -0.001 0.000 0.273 36 E C -1.041 175.530 176.600 -0.049 0.000 0.891 36 E CA -0.532 55.844 56.400 -0.041 0.000 0.757 36 E CB 1.893 31.565 29.700 -0.046 0.000 1.231 36 E HN 0.945 nan 8.360 nan 0.000 0.439 37 C N -0.867 118.396 119.300 -0.062 0.000 3.340 37 C HA 0.947 5.406 4.460 -0.001 0.000 0.333 37 C C 0.690 175.610 174.990 -0.115 0.000 1.464 37 C CA -0.730 58.241 59.018 -0.077 0.000 1.337 37 C CB 0.502 28.205 27.740 -0.061 0.000 1.740 37 C HN 0.812 nan 8.230 nan 0.000 0.450 38 G N 0.519 109.231 108.800 -0.147 0.000 2.483 38 G HA2 0.485 4.444 3.960 -0.001 0.000 0.248 38 G HA3 0.485 4.444 3.960 -0.001 0.000 0.248 38 G C -1.188 173.542 174.900 -0.284 0.000 1.248 38 G CA 0.508 45.463 45.100 -0.241 0.000 0.838 38 G HN 1.101 nan 8.290 nan 0.000 0.566 39 D N -0.057 120.096 120.400 -0.411 0.000 2.753 39 D HA 0.380 5.019 4.640 -0.001 0.000 0.224 39 D C -1.466 174.478 176.300 -0.593 0.000 1.213 39 D CA -0.714 53.061 54.000 -0.375 0.000 0.833 39 D CB 1.063 41.731 40.800 -0.220 0.000 1.607 39 D HN 0.409 nan 8.370 nan 0.000 0.463 40 W N 2.697 123.834 121.300 -0.272 0.000 2.338 40 W HA 0.468 5.127 4.660 -0.001 0.000 0.307 40 W C 0.850 176.976 176.519 -0.655 0.000 1.167 40 W CA -0.852 56.268 57.345 -0.375 0.000 1.208 40 W CB 0.967 30.228 29.460 -0.331 0.000 1.228 40 W HN 0.028 nan 8.180 nan 0.000 0.499 41 R N 3.219 123.534 120.500 -0.309 0.000 2.265 41 R HA 0.195 4.535 4.340 -0.001 0.000 0.314 41 R C -1.046 174.977 176.300 -0.462 0.000 1.053 41 R CA -0.657 55.203 56.100 -0.400 0.000 0.931 41 R CB 0.440 30.618 30.300 -0.204 0.000 1.024 41 R HN 0.527 nan 8.270 nan 0.000 0.457 42 Y N 2.781 122.907 120.300 -0.291 0.000 2.436 42 Y HA 0.055 4.604 4.550 -0.001 0.000 0.343 42 Y C 0.217 175.984 175.900 -0.222 0.000 1.008 42 Y CA -0.455 57.455 58.100 -0.316 0.000 1.241 42 Y CB 0.734 38.795 38.460 -0.666 0.000 1.153 42 Y HN 0.346 nan 8.280 nan 0.000 0.521 43 D N 5.365 125.781 120.400 0.028 0.000 2.380 43 D HA 0.236 4.876 4.640 -0.001 0.000 0.230 43 D C -0.301 176.017 176.300 0.029 0.000 1.154 43 D CA -0.024 53.990 54.000 0.023 0.000 0.859 43 D CB 1.009 41.821 40.800 0.020 0.000 1.045 43 D HN 0.450 nan 8.370 nan 0.000 0.495 44 L N 1.488 122.727 121.223 0.027 0.000 2.334 44 L HA 0.684 5.023 4.340 -0.001 0.000 0.277 44 L C 0.471 177.340 176.870 -0.000 0.000 1.075 44 L CA -0.605 54.227 54.840 -0.014 0.000 0.804 44 L CB 1.293 43.304 42.059 -0.081 0.000 1.174 44 L HN 0.302 nan 8.230 nan 0.000 0.438 45 A N 3.784 126.601 122.820 -0.005 0.000 2.566 45 A HA 0.811 5.131 4.320 -0.001 0.000 0.292 45 A C -1.205 176.390 177.584 0.018 0.000 1.112 45 A CA -0.597 51.450 52.037 0.016 0.000 0.707 45 A CB 1.675 20.690 19.000 0.026 0.000 1.302 45 A HN 0.609 nan 8.150 nan 0.000 0.409 46 L N 1.510 122.759 121.223 0.043 0.000 2.307 46 L HA 0.746 5.086 4.340 -0.001 0.000 0.284 46 L C -0.315 176.605 176.870 0.083 0.000 1.023 46 L CA -0.874 54.018 54.840 0.087 0.000 0.810 46 L CB 1.559 43.685 42.059 0.113 0.000 1.231 46 L HN 0.786 nan 8.230 nan 0.000 0.423 47 V N -0.464 119.505 119.914 0.092 0.000 3.181 47 V HA 0.740 4.859 4.120 -0.001 0.000 0.308 47 V C 0.205 176.337 176.094 0.062 0.000 1.214 47 V CA -0.152 62.187 62.300 0.065 0.000 1.053 47 V CB 1.600 33.453 31.823 0.050 0.000 1.069 47 V HN 0.737 nan 8.190 nan 0.000 0.441 48 A N 0.171 123.016 122.820 0.043 0.000 1.861 48 A HA 0.420 4.739 4.320 -0.001 0.000 0.212 48 A C 0.885 178.486 177.584 0.028 0.000 1.199 48 A CA 1.187 53.244 52.037 0.033 0.000 0.613 48 A CB -0.428 18.585 19.000 0.023 0.000 0.846 48 A HN 0.912 nan 8.150 nan 0.000 0.446 49 E N -0.759 119.457 120.200 0.026 0.000 2.299 49 E HA 0.519 4.869 4.350 -0.001 0.000 0.265 49 E C -2.638 173.978 176.600 0.026 0.000 0.911 49 E CA -2.400 54.013 56.400 0.021 0.000 0.789 49 E CB 1.385 31.094 29.700 0.014 0.000 1.246 49 E HN 0.210 nan 8.360 nan 0.000 0.427 50 P HA 0.176 nan 4.420 nan 0.000 0.274 50 P C -0.737 176.573 177.300 0.016 0.000 1.256 50 P CA -0.444 62.669 63.100 0.023 0.000 0.795 50 P CB 0.789 32.501 31.700 0.021 0.000 1.038 51 K N 1.353 121.761 120.400 0.014 0.000 2.295 51 K HA 0.129 4.448 4.320 -0.001 0.000 0.270 51 K C -1.422 175.182 176.600 0.008 0.000 1.011 51 K CA -1.294 54.999 56.287 0.010 0.000 0.953 51 K CB 0.086 32.592 32.500 0.009 0.000 0.956 51 K HN 0.354 nan 8.250 nan 0.000 0.477 52 P HA -0.126 nan 4.420 nan 0.000 0.226 52 P C 0.895 178.197 177.300 0.003 0.000 1.153 52 P CA 1.192 64.295 63.100 0.004 0.000 0.777 52 P CB -0.023 31.679 31.700 0.003 0.000 0.794 53 T N -4.846 109.709 114.554 0.002 0.000 3.100 53 T HA 0.048 4.398 4.350 -0.001 0.000 0.253 53 T C 0.593 175.292 174.700 -0.001 0.000 1.118 53 T CA -0.212 61.888 62.100 -0.001 0.000 1.058 53 T CB -0.445 68.422 68.868 -0.002 0.000 0.953 53 T HN -0.021 nan 8.240 nan 0.000 0.515 54 D N 1.319 121.720 120.400 0.001 0.000 2.358 54 D HA 0.317 4.957 4.640 -0.001 0.000 0.244 54 D C -0.343 175.958 176.300 0.001 0.000 1.163 54 D CA -0.538 53.463 54.000 0.001 0.000 0.945 54 D CB 1.122 41.926 40.800 0.006 0.000 1.152 54 D HN 0.185 nan 8.370 nan 0.000 0.451 55 L N 1.060 122.282 121.223 -0.001 0.000 2.264 55 L HA 0.272 4.611 4.340 -0.001 0.000 0.289 55 L C -0.786 176.088 176.870 0.006 0.000 1.044 55 L CA -0.371 54.469 54.840 -0.000 0.000 0.807 55 L CB 0.453 42.508 42.059 -0.006 0.000 1.192 55 L HN 0.157 nan 8.230 nan 0.000 0.425 56 L N 5.352 126.580 121.223 0.008 0.000 2.289 56 L HA 0.628 4.967 4.340 -0.001 0.000 0.285 56 L C 0.337 177.216 176.870 0.016 0.000 1.049 56 L CA -0.272 54.577 54.840 0.015 0.000 0.804 56 L CB 1.408 43.475 42.059 0.014 0.000 1.195 56 L HN 0.779 nan 8.230 nan 0.000 0.428 57 T N -0.220 114.349 114.554 0.025 0.000 2.590 57 T HA 0.545 4.894 4.350 -0.001 0.000 0.282 57 T C -0.883 173.842 174.700 0.041 0.000 0.989 57 T CA -0.896 61.219 62.100 0.025 0.000 1.091 57 T CB 2.233 71.113 68.868 0.019 0.000 1.460 57 T HN 0.479 nan 8.240 nan 0.000 0.499 58 Q N -0.416 119.411 119.800 0.044 0.000 2.468 58 Q HA 0.535 4.875 4.340 -0.001 0.000 0.263 58 Q C -1.989 174.050 176.000 0.065 0.000 0.979 58 Q CA -0.540 55.300 55.803 0.063 0.000 0.932 58 Q CB 2.468 31.232 28.738 0.043 0.000 1.462 58 Q HN 0.753 nan 8.270 nan 0.000 0.403 59 S N 1.875 117.636 115.700 0.103 0.000 2.779 59 S HA 0.203 4.672 4.470 -0.001 0.000 0.293 59 S C -0.835 173.847 174.600 0.137 0.000 1.150 59 S CA -0.182 58.074 58.200 0.093 0.000 1.057 59 S CB 0.579 63.820 63.200 0.068 0.000 1.021 59 S HN 0.629 nan 8.310 nan 0.000 0.485 60 Q N 2.689 122.545 119.800 0.094 0.000 2.439 60 Q HA -0.234 4.105 4.340 -0.001 0.000 0.325 60 Q C 0.926 176.994 176.000 0.113 0.000 1.372 60 Q CA 0.803 56.663 55.803 0.096 0.000 0.909 60 Q CB -2.072 26.730 28.738 0.106 0.000 1.167 60 Q HN 1.512 nan 8.270 nan 0.000 0.418 61 G N -1.886 106.953 108.800 0.065 0.000 2.179 61 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.260 61 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.260 61 G C -0.325 174.512 174.900 -0.104 0.000 0.977 61 G CA 0.101 45.191 45.100 -0.017 0.000 0.641 61 G HN 0.421 nan 8.290 nan 0.000 0.533 62 W N 1.615 122.911 121.300 -0.007 0.000 2.338 62 W HA 0.590 5.249 4.660 -0.001 0.000 0.307 62 W C 0.826 177.340 176.519 -0.009 0.000 1.167 62 W CA -0.017 57.323 57.345 -0.008 0.000 1.208 62 W CB 1.020 30.475 29.460 -0.009 0.000 1.228 62 W HN 0.050 nan 8.180 nan 0.000 0.499 63 T N 5.768 120.399 114.554 0.129 0.000 2.870 63 T HA 0.331 4.680 4.350 -0.001 0.000 0.300 63 T C -0.076 174.765 174.700 0.234 0.000 0.989 63 T CA 0.058 62.241 62.100 0.138 0.000 1.139 63 T CB 0.212 69.111 68.868 0.052 0.000 0.920 63 T HN 0.122 nan 8.240 nan 0.000 0.537 64 I N 2.564 123.219 120.570 0.141 0.000 2.439 64 I HA 0.504 4.674 4.170 -0.001 0.000 0.283 64 I C 0.126 176.279 176.117 0.060 0.000 1.023 64 I CA -1.014 60.347 61.300 0.101 0.000 1.100 64 I CB 1.429 39.470 38.000 0.068 0.000 1.238 64 I HN 0.629 nan 8.210 nan 0.000 0.445 65 A N 7.661 130.513 122.820 0.053 0.000 2.301 65 A HA 0.820 5.140 4.320 -0.001 0.000 0.312 65 A C -0.600 176.996 177.584 0.019 0.000 1.182 65 A CA -0.361 51.696 52.037 0.033 0.000 0.826 65 A CB 0.672 19.692 19.000 0.034 0.000 1.134 65 A HN 0.694 nan 8.150 nan 0.000 0.501 66 I N 1.856 122.431 120.570 0.009 0.000 2.441 66 I HA 0.453 4.623 4.170 -0.001 0.000 0.295 66 I C 0.847 176.961 176.117 -0.004 0.000 0.994 66 I CA -0.413 60.887 61.300 -0.000 0.000 1.144 66 I CB 1.933 39.928 38.000 -0.008 0.000 1.314 66 I HN 0.771 nan 8.210 nan 0.000 0.445 67 A N 4.597 127.413 122.820 -0.006 0.000 2.567 67 A HA 0.306 4.626 4.320 -0.001 0.000 0.240 67 A C 1.495 179.066 177.584 -0.022 0.000 1.053 67 A CA 0.568 52.598 52.037 -0.011 0.000 0.755 67 A CB 0.199 19.192 19.000 -0.012 0.000 0.978 67 A HN 1.027 nan 8.150 nan 0.000 0.507 68 A N 2.645 125.454 122.820 -0.019 0.000 1.896 68 A HA -0.268 4.051 4.320 -0.001 0.000 0.220 68 A C 1.699 179.259 177.584 -0.041 0.000 1.206 68 A CA 2.477 54.499 52.037 -0.024 0.000 0.647 68 A CB -0.737 18.252 19.000 -0.018 0.000 0.828 68 A HN 0.910 nan 8.150 nan 0.000 0.455 69 E N 0.026 120.196 120.200 -0.050 0.000 2.208 69 E HA 0.159 4.508 4.350 -0.001 0.000 0.193 69 E C 1.886 178.414 176.600 -0.121 0.000 0.988 69 E CA 0.948 57.301 56.400 -0.077 0.000 0.828 69 E CB -0.411 29.244 29.700 -0.076 0.000 0.763 69 E HN 0.607 nan 8.360 nan 0.000 0.478 70 A N 0.957 123.712 122.820 -0.108 0.000 2.206 70 A HA 0.222 4.541 4.320 -0.001 0.000 0.211 70 A C 2.206 179.722 177.584 -0.113 0.000 1.158 70 A CA 0.992 52.945 52.037 -0.139 0.000 0.761 70 A CB -0.451 18.500 19.000 -0.082 0.000 0.801 70 A HN 0.276 nan 8.150 nan 0.000 0.473 71 A N 0.218 122.988 122.820 -0.083 0.000 1.855 71 A HA -0.163 4.157 4.320 -0.001 0.000 0.215 71 A C 1.951 179.497 177.584 -0.063 0.000 1.191 71 A CA 1.683 53.685 52.037 -0.059 0.000 0.613 71 A CB -0.577 18.398 19.000 -0.041 0.000 0.829 71 A HN 0.611 nan 8.150 nan 0.000 0.442 72 E N -0.255 119.900 120.200 -0.076 0.000 2.065 72 E HA -0.222 4.128 4.350 -0.001 0.000 0.201 72 E C 1.842 178.392 176.600 -0.084 0.000 1.016 72 E CA 1.519 57.876 56.400 -0.072 0.000 0.818 72 E CB -0.266 29.387 29.700 -0.079 0.000 0.749 72 E HN 0.576 nan 8.360 nan 0.000 0.453 73 L N 0.231 121.370 121.223 -0.141 0.000 2.362 73 L HA -0.117 4.223 4.340 -0.001 0.000 0.219 73 L C 2.092 178.923 176.870 -0.066 0.000 1.134 73 L CA 0.454 55.201 54.840 -0.154 0.000 0.807 73 L CB 0.039 41.898 42.059 -0.333 0.000 0.927 73 L HN 0.268 nan 8.230 nan 0.000 0.447 74 L N -1.442 119.750 121.223 -0.051 0.000 2.408 74 L HA 0.069 4.409 4.340 -0.001 0.000 0.215 74 L C 1.232 178.089 176.870 -0.021 0.000 1.081 74 L CA -0.243 54.585 54.840 -0.021 0.000 0.840 74 L CB 0.015 42.059 42.059 -0.025 0.000 1.002 74 L HN 0.078 nan 8.230 nan 0.000 0.468 75 R N 0.973 121.460 120.500 -0.021 0.000 2.489 75 R HA -0.097 4.242 4.340 -0.001 0.000 0.287 75 R C 1.204 177.507 176.300 0.005 0.000 0.902 75 R CA 1.170 57.265 56.100 -0.010 0.000 1.136 75 R CB -0.096 30.197 30.300 -0.011 0.000 0.872 75 R HN 0.394 nan 8.270 nan 0.000 0.421 76 G N 3.141 111.947 108.800 0.010 0.000 2.189 76 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.267 76 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.267 76 G C 0.048 174.973 174.900 0.041 0.000 0.975 76 G CA 0.236 45.352 45.100 0.028 0.000 0.644 76 G HN 0.621 nan 8.290 nan 0.000 0.537 77 L N 1.321 122.552 121.223 0.013 0.000 2.578 77 L HA 0.467 4.806 4.340 -0.001 0.000 0.279 77 L C 0.790 177.662 176.870 0.003 0.000 1.227 77 L CA 0.382 55.218 54.840 -0.007 0.000 0.900 77 L CB 0.373 42.368 42.059 -0.107 0.000 1.144 77 L HN 0.410 nan 8.230 nan 0.000 0.496 78 R N 4.690 125.215 120.500 0.041 0.000 2.437 78 R HA 0.627 4.966 4.340 -0.001 0.000 0.310 78 R C -1.853 174.444 176.300 -0.006 0.000 0.955 78 R CA -0.758 55.352 56.100 0.017 0.000 0.851 78 R CB 1.396 31.707 30.300 0.018 0.000 1.161 78 R HN 0.552 nan 8.270 nan 0.000 0.446 79 V N 4.604 124.484 119.914 -0.058 0.000 2.334 79 V HA 0.209 4.329 4.120 -0.001 0.000 0.281 79 V C -0.245 175.810 176.094 -0.064 0.000 1.016 79 V CA -0.656 61.561 62.300 -0.139 0.000 0.832 79 V CB 1.138 32.836 31.823 -0.209 0.000 0.999 79 V HN 0.782 nan 8.190 nan 0.000 0.439 80 D N 2.554 122.919 120.400 -0.059 0.000 2.494 80 D HA 0.492 5.132 4.640 -0.001 0.000 0.259 80 D C -1.395 174.973 176.300 0.112 0.000 1.109 80 D CA -0.327 53.685 54.000 0.021 0.000 1.040 80 D CB 1.871 42.660 40.800 -0.018 0.000 1.175 80 D HN 0.425 nan 8.370 nan 0.000 0.584 81 Y N 0.226 120.481 120.300 -0.075 0.000 2.433 81 Y HA 0.556 5.105 4.550 -0.000 0.000 0.337 81 Y C -1.380 174.419 175.900 -0.169 0.000 1.026 81 Y CA -0.629 57.355 58.100 -0.194 0.000 1.037 81 Y CB 0.944 39.228 38.460 -0.295 0.000 1.245 81 Y HN 0.294 nan 8.280 nan 0.000 0.443 82 I N 4.630 124.683 120.570 -0.863 0.000 2.686 82 I HA 0.332 4.501 4.170 -0.001 0.000 0.295 82 I C -1.129 174.637 176.117 -0.585 0.000 1.114 82 I CA -0.916 60.081 61.300 -0.505 0.000 1.038 82 I CB 2.512 40.355 38.000 -0.260 0.000 1.238 82 I HN 0.554 nan 8.210 nan 0.000 0.420 83 E N 5.007 125.032 120.200 -0.291 0.000 2.109 83 E HA 0.202 4.552 4.350 -0.001 0.000 0.278 83 E C -1.166 175.361 176.600 -0.122 0.000 0.954 83 E CA -0.468 55.819 56.400 -0.187 0.000 0.779 83 E CB 1.009 30.669 29.700 -0.067 0.000 1.093 83 E HN 0.589 nan 8.360 nan 0.000 0.401 84 D N 3.106 123.437 120.400 -0.116 0.000 2.658 84 D HA 0.100 4.739 4.640 -0.001 0.000 0.243 84 D C 1.121 177.388 176.300 -0.055 0.000 1.159 84 D CA -0.516 53.438 54.000 -0.075 0.000 1.084 84 D CB 0.263 41.019 40.800 -0.074 0.000 1.227 84 D HN 0.351 nan 8.370 nan 0.000 0.636 85 L N -0.681 120.518 121.223 -0.041 0.000 2.291 85 L HA -0.037 4.303 4.340 -0.001 0.000 0.214 85 L C 2.287 179.139 176.870 -0.029 0.000 1.120 85 L CA 0.741 55.563 54.840 -0.029 0.000 0.799 85 L CB -0.298 41.748 42.059 -0.022 0.000 0.925 85 L HN 0.210 nan 8.230 nan 0.000 0.446 86 M N -0.421 119.157 119.600 -0.037 0.000 2.595 86 M HA 0.177 4.656 4.480 -0.001 0.000 0.248 86 M C 1.107 177.382 176.300 -0.041 0.000 1.119 86 M CA 0.738 56.018 55.300 -0.034 0.000 1.079 86 M CB -0.609 31.971 32.600 -0.035 0.000 1.472 86 M HN 0.319 nan 8.290 nan 0.000 0.501 87 G N -0.022 108.746 108.800 -0.054 0.000 2.526 87 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.250 87 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.250 87 G C -0.253 174.577 174.900 -0.117 0.000 1.289 87 G CA -0.755 44.310 45.100 -0.058 0.000 0.947 87 G HN 0.539 nan 8.290 nan 0.000 0.517 88 G N -0.790 107.942 108.800 -0.113 0.000 2.420 88 G HA2 0.929 4.889 3.960 -0.001 0.000 0.284 88 G HA3 0.929 4.889 3.960 -0.001 0.000 0.284 88 G C 0.119 174.827 174.900 -0.319 0.000 1.177 88 G CA 0.947 45.878 45.100 -0.282 0.000 0.841 88 G HN 2.287 nan 8.290 nan 0.000 0.527 89 A N 0.952 123.357 122.820 -0.691 0.000 2.599 89 A HA 0.611 4.930 4.320 -0.001 0.000 0.294 89 A C -0.876 176.323 177.584 -0.640 0.000 1.055 89 A CA -0.882 50.904 52.037 -0.419 0.000 0.683 89 A CB 0.467 19.391 19.000 -0.126 0.000 1.278 89 A HN 0.609 nan 8.150 nan 0.000 0.412 90 F N 1.679 121.559 119.950 -0.118 0.000 2.563 90 F HA 0.373 4.899 4.527 -0.002 0.000 0.363 90 F C 1.230 176.795 175.800 -0.392 0.000 1.123 90 F CA 0.672 58.525 58.000 -0.244 0.000 1.307 90 F CB 0.691 39.449 39.000 -0.403 0.000 1.115 90 F HN 0.360 nan 8.300 nan 0.000 0.592 91 R N 3.460 123.820 120.500 -0.234 0.000 2.387 91 R HA 0.392 4.732 4.340 -0.001 0.000 0.314 91 R C -1.447 174.672 176.300 -0.301 0.000 0.958 91 R CA -0.949 55.055 56.100 -0.160 0.000 0.846 91 R CB 0.905 31.163 30.300 -0.069 0.000 1.147 91 R HN 0.420 nan 8.270 nan 0.000 0.447 92 F N 1.462 121.498 119.950 0.144 0.000 2.427 92 F HA 0.316 4.843 4.527 -0.001 0.000 0.346 92 F C 0.638 176.527 175.800 0.150 0.000 1.120 92 F CA -0.720 57.338 58.000 0.097 0.000 1.033 92 F CB 1.305 40.378 39.000 0.121 0.000 1.126 92 F HN 0.471 nan 8.300 nan 0.000 0.462 93 H N 2.628 121.796 119.070 0.163 0.000 2.906 93 H HA 0.383 4.939 4.556 -0.001 0.000 0.324 93 H C -1.359 174.028 175.328 0.099 0.000 0.973 93 H CA -0.650 55.471 56.048 0.121 0.000 1.321 93 H CB 0.755 30.556 29.762 0.065 0.000 1.535 93 H HN 0.524 nan 8.280 nan 0.000 0.518 94 N N 6.064 124.765 118.700 0.003 0.000 2.524 94 N HA 0.231 4.970 4.740 -0.001 0.000 0.261 94 N C -2.175 173.326 175.510 -0.014 0.000 0.998 94 N CA -2.484 50.608 53.050 0.070 0.000 0.915 94 N CB 2.019 40.603 38.487 0.161 0.000 1.187 94 N HN 0.409 nan 8.380 nan 0.000 0.507 95 P HA -0.013 nan 4.420 nan 0.000 0.218 95 P C 0.691 178.008 177.300 0.028 0.000 1.149 95 P CA 1.127 64.247 63.100 0.034 0.000 0.817 95 P CB 0.514 32.276 31.700 0.103 0.000 0.785 96 N N 0.218 118.943 118.700 0.041 0.000 2.007 96 N HA -0.151 4.589 4.740 -0.001 0.000 0.197 96 N C 1.464 177.002 175.510 0.047 0.000 1.050 96 N CA 1.220 54.292 53.050 0.037 0.000 0.856 96 N CB -0.550 37.956 38.487 0.032 0.000 1.050 96 N HN 0.026 nan 8.380 nan 0.000 0.423 97 A N 0.209 123.072 122.820 0.071 0.000 2.265 97 A HA 0.054 4.373 4.320 -0.001 0.000 0.213 97 A C 1.034 178.654 177.584 0.060 0.000 1.255 97 A CA 0.236 52.335 52.037 0.104 0.000 0.862 97 A CB -0.118 18.992 19.000 0.183 0.000 0.852 97 A HN 0.176 nan 8.150 nan 0.000 0.484 98 S N -0.068 115.643 115.700 0.020 0.000 3.266 98 S HA 0.416 4.885 4.470 -0.001 0.000 0.209 98 S C -0.318 174.288 174.600 0.010 0.000 1.409 98 S CA -0.369 57.828 58.200 -0.005 0.000 1.179 98 S CB -0.440 62.733 63.200 -0.046 0.000 1.218 98 S HN 0.526 nan 8.310 nan 0.000 0.514 99 Q N 1.298 121.112 119.800 0.023 0.000 2.331 99 Q HA 0.398 4.737 4.340 -0.001 0.000 0.249 99 Q C -1.236 174.779 176.000 0.024 0.000 0.913 99 Q CA -0.160 55.658 55.803 0.025 0.000 0.874 99 Q CB 1.673 30.430 28.738 0.032 0.000 1.384 99 Q HN 0.281 nan 8.270 nan 0.000 0.427 100 T N 2.898 117.460 114.554 0.014 0.000 2.848 100 T HA 0.515 4.865 4.350 -0.001 0.000 0.285 100 T C -1.138 173.565 174.700 0.005 0.000 0.995 100 T CA -0.351 61.753 62.100 0.007 0.000 0.970 100 T CB 0.633 69.500 68.868 -0.001 0.000 0.976 100 T HN 0.773 nan 8.240 nan 0.000 0.441 101 C N 4.569 123.870 119.300 0.002 0.000 2.388 101 C HA 0.862 5.322 4.460 -0.001 0.000 0.362 101 C C 1.305 176.291 174.990 -0.007 0.000 1.266 101 C CA -0.115 58.904 59.018 0.001 0.000 2.028 101 C CB -0.913 26.829 27.740 0.003 0.000 2.440 101 C HN 1.035 nan 8.230 nan 0.000 0.547 102 G N 3.231 112.027 108.800 -0.007 0.000 2.535 102 G HA2 0.413 4.372 3.960 -0.001 0.000 0.282 102 G HA3 0.413 4.372 3.960 -0.001 0.000 0.282 102 G C -0.315 174.574 174.900 -0.019 0.000 1.350 102 G CA -0.332 44.761 45.100 -0.011 0.000 1.039 102 G HN 1.037 nan 8.290 nan 0.000 0.509 103 C N -0.369 118.914 119.300 -0.027 0.000 2.593 103 C HA 0.537 4.996 4.460 -0.001 0.000 0.409 103 C C 1.927 176.892 174.990 -0.041 0.000 1.304 103 C CA 0.270 59.264 59.018 -0.040 0.000 2.007 103 C CB 0.216 27.923 27.740 -0.056 0.000 2.614 103 C HN 0.809 nan 8.230 nan 0.000 0.585 104 G N 5.293 114.067 108.800 -0.043 0.000 2.920 104 G HA2 0.125 4.084 3.960 -0.001 0.000 0.208 104 G HA3 0.125 4.084 3.960 -0.001 0.000 0.208 104 G C 0.455 175.323 174.900 -0.054 0.000 1.159 104 G CA 0.297 45.374 45.100 -0.039 0.000 0.784 104 G HN 0.592 nan 8.290 nan 0.000 0.535 105 M N 0.350 119.902 119.600 -0.080 0.000 2.537 105 M HA 0.769 5.248 4.480 -0.001 0.000 0.324 105 M C -0.067 176.147 176.300 -0.144 0.000 1.187 105 M CA -1.696 53.537 55.300 -0.112 0.000 0.993 105 M CB 1.502 34.014 32.600 -0.147 0.000 1.666 105 M HN 0.027 nan 8.290 nan 0.000 0.461 106 A N 1.122 123.851 122.820 -0.151 0.000 2.566 106 A HA 0.837 5.156 4.320 -0.001 0.000 0.292 106 A C -1.260 176.209 177.584 -0.191 0.000 1.112 106 A CA -0.750 51.182 52.037 -0.175 0.000 0.707 106 A CB 0.798 19.770 19.000 -0.045 0.000 1.302 106 A HN 0.599 nan 8.150 nan 0.000 0.409 107 F N 0.989 120.920 119.950 -0.032 0.000 2.602 107 F HA 0.164 4.691 4.527 -0.001 0.000 0.367 107 F C 2.120 177.890 175.800 -0.051 0.000 1.126 107 F CA 0.822 58.802 58.000 -0.034 0.000 1.321 107 F CB 0.703 39.685 39.000 -0.030 0.000 1.094 107 F HN 0.814 nan 8.300 nan 0.000 0.594 108 R N 0.315 120.890 120.500 0.125 0.000 2.073 108 R HA 0.094 4.433 4.340 -0.001 0.000 0.229 108 R C -0.257 176.057 176.300 0.023 0.000 1.120 108 R CA 0.768 56.892 56.100 0.041 0.000 0.967 108 R CB -0.471 29.843 30.300 0.022 0.000 0.862 108 R HN 0.356 nan 8.270 nan 0.000 0.436 109 V N 2.907 122.850 119.914 0.048 0.000 2.311 109 V HA 0.257 4.377 4.120 -0.001 0.000 0.275 109 V C -0.109 175.983 176.094 -0.002 0.000 1.022 109 V CA -0.519 61.785 62.300 0.007 0.000 0.830 109 V CB 1.089 32.911 31.823 -0.001 0.000 1.012 109 V HN 0.518 nan 8.190 nan 0.000 0.452 110 S N 0.000 115.690 115.700 -0.016 0.000 2.498 110 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 110 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 110 S CB 0.000 63.237 63.200 0.062 0.000 0.593 110 S HN 0.000 nan 8.310 nan 0.000 0.517