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 1v3r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHGXXX XXXXXXXXXX DATA SEQUENCE XXXELHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEED 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 1.902 122.315 120.400 0.022 0.000 2.350 2 K HA 0.728 5.054 4.320 0.010 0.000 0.241 2 K C -1.688 174.935 176.600 0.037 0.000 0.994 2 K CA -0.774 55.530 56.287 0.028 0.000 0.839 2 K CB 2.082 34.601 32.500 0.031 0.000 1.244 2 K HN 0.663 nan 8.250 nan 0.000 0.443 3 L N 2.223 123.472 121.223 0.044 0.000 2.298 3 L HA 0.485 4.831 4.340 0.010 0.000 0.284 3 L C -0.928 175.983 176.870 0.069 0.000 1.013 3 L CA -0.321 54.550 54.840 0.052 0.000 0.824 3 L CB 0.742 42.831 42.059 0.049 0.000 1.221 3 L HN 0.507 nan 8.230 nan 0.000 0.418 4 I N 5.621 126.231 120.570 0.067 0.000 2.331 4 I HA 0.388 4.564 4.170 0.010 0.000 0.292 4 I C -0.693 175.478 176.117 0.090 0.000 0.998 4 I CA -0.716 60.629 61.300 0.075 0.000 1.267 4 I CB 1.611 39.642 38.000 0.053 0.000 1.386 4 I HN 0.245 nan 8.210 nan 0.000 0.476 5 V N 6.176 126.171 119.914 0.135 0.000 2.407 5 V HA 0.640 4.766 4.120 0.010 0.000 0.291 5 V C 0.059 176.223 176.094 0.117 0.000 1.018 5 V CA -0.471 61.927 62.300 0.165 0.000 0.842 5 V CB 1.440 33.427 31.823 0.272 0.000 0.996 5 V HN 0.823 nan 8.190 nan 0.000 0.426 6 A N 6.507 129.360 122.820 0.055 0.000 2.342 6 A HA 0.891 5.217 4.320 0.010 0.000 0.323 6 A C -0.861 176.726 177.584 0.006 0.000 1.125 6 A CA -0.530 51.497 52.037 -0.017 0.000 0.785 6 A CB 0.998 19.987 19.000 -0.019 0.000 1.221 6 A HN 0.591 nan 8.150 nan 0.000 0.463 7 I N 3.996 124.548 120.570 -0.031 0.000 2.354 7 I HA 0.425 4.601 4.170 0.010 0.000 0.286 7 I C 0.089 176.196 176.117 -0.016 0.000 1.007 7 I CA -0.398 60.906 61.300 0.007 0.000 1.167 7 I CB 0.658 38.678 38.000 0.033 0.000 1.320 7 I HN 0.522 nan 8.210 nan 0.000 0.458 8 V N 4.601 124.515 119.914 -0.001 0.000 3.074 8 V HA 0.653 4.779 4.120 0.010 0.000 0.314 8 V C 0.154 176.250 176.094 0.003 0.000 1.117 8 V CA -1.253 61.042 62.300 -0.007 0.000 1.014 8 V CB 2.087 33.905 31.823 -0.008 0.000 1.057 8 V HN 0.642 nan 8.190 nan 0.000 0.438 9 R N 2.355 122.853 120.500 -0.004 0.000 2.590 9 R HA 0.252 4.599 4.340 0.010 0.000 0.274 9 R C -1.827 174.477 176.300 0.006 0.000 1.061 9 R CA -1.001 55.099 56.100 0.000 0.000 1.081 9 R CB 0.564 30.857 30.300 -0.012 0.000 0.984 9 R HN 0.573 nan 8.270 nan 0.000 0.448 10 P HA -0.224 nan 4.420 nan 0.000 0.216 10 P C 0.760 178.064 177.300 0.006 0.000 1.150 10 P CA 1.221 64.328 63.100 0.013 0.000 0.837 10 P CB 0.140 31.851 31.700 0.018 0.000 0.786 11 E N -0.433 119.769 120.200 0.004 0.000 2.472 11 E HA -0.144 4.212 4.350 0.010 0.000 0.200 11 E C 1.048 177.647 176.600 -0.002 0.000 1.046 11 E CA 1.015 57.415 56.400 -0.000 0.000 0.871 11 E CB -0.453 29.246 29.700 -0.002 0.000 0.806 11 E HN 0.213 nan 8.360 nan 0.000 0.533 12 K N 0.341 120.740 120.400 -0.002 0.000 2.358 12 K HA 0.146 4.472 4.320 0.010 0.000 0.200 12 K C 1.704 178.304 176.600 -0.000 0.000 1.030 12 K CA -0.199 56.086 56.287 -0.003 0.000 1.097 12 K CB 0.155 32.651 32.500 -0.007 0.000 0.862 12 K HN 0.101 nan 8.250 nan 0.000 0.534 13 L N 2.073 123.297 121.223 0.002 0.000 2.042 13 L HA -0.170 4.176 4.340 0.010 0.000 0.210 13 L C 1.359 178.231 176.870 0.003 0.000 1.076 13 L CA 1.944 56.786 54.840 0.004 0.000 0.749 13 L CB -0.536 41.526 42.059 0.005 0.000 0.893 13 L HN 0.222 nan 8.230 nan 0.000 0.432 14 N N -1.001 117.699 118.700 -0.001 0.000 2.166 14 N HA -0.189 4.557 4.740 0.010 0.000 0.186 14 N C 1.602 177.113 175.510 0.001 0.000 1.019 14 N CA 1.276 54.323 53.050 -0.005 0.000 0.856 14 N CB -0.101 38.380 38.487 -0.010 0.000 0.993 14 N HN 0.512 nan 8.380 nan 0.000 0.426 15 E N 0.501 120.703 120.200 0.003 0.000 2.110 15 E HA -0.126 4.230 4.350 0.010 0.000 0.193 15 E C 2.024 178.634 176.600 0.015 0.000 0.988 15 E CA 0.807 57.212 56.400 0.008 0.000 0.804 15 E CB 0.106 29.808 29.700 0.004 0.000 0.745 15 E HN 0.147 nan 8.360 nan 0.000 0.458 16 V N 1.411 121.332 119.914 0.013 0.000 2.358 16 V HA -0.233 3.893 4.120 0.010 0.000 0.246 16 V C 2.273 178.386 176.094 0.031 0.000 1.047 16 V CA 1.359 63.670 62.300 0.017 0.000 1.035 16 V CB -0.351 31.478 31.823 0.011 0.000 0.658 16 V HN 0.265 nan 8.190 nan 0.000 0.452 17 L N -0.128 121.112 121.223 0.027 0.000 2.083 17 L HA -0.195 4.151 4.340 0.010 0.000 0.209 17 L C 2.568 179.480 176.870 0.070 0.000 1.083 17 L CA 1.808 56.672 54.840 0.039 0.000 0.752 17 L CB -0.586 41.481 42.059 0.013 0.000 0.899 17 L HN 0.330 nan 8.230 nan 0.000 0.433 18 K N 0.541 120.972 120.400 0.052 0.000 2.025 18 K HA -0.169 4.158 4.320 0.010 0.000 0.207 18 K C 2.164 178.840 176.600 0.127 0.000 1.049 18 K CA 1.313 57.652 56.287 0.086 0.000 0.933 18 K CB -0.074 32.453 32.500 0.045 0.000 0.714 18 K HN 0.236 nan 8.250 nan 0.000 0.438 19 A N 1.370 124.235 122.820 0.075 0.000 1.933 19 A HA -0.112 4.214 4.320 0.010 0.000 0.218 19 A C 2.124 179.742 177.584 0.058 0.000 1.175 19 A CA 1.233 53.304 52.037 0.057 0.000 0.628 19 A CB -0.563 18.456 19.000 0.032 0.000 0.814 19 A HN 0.324 nan 8.150 nan 0.000 0.444 20 L N -2.176 119.089 121.223 0.070 0.000 2.027 20 L HA -0.144 4.202 4.340 0.010 0.000 0.206 20 L C 2.470 179.383 176.870 0.072 0.000 1.074 20 L CA 1.627 56.502 54.840 0.059 0.000 0.745 20 L CB -0.549 41.548 42.059 0.063 0.000 0.898 20 L HN 0.507 nan 8.230 nan 0.000 0.433 21 F N 0.865 120.805 119.950 -0.017 0.000 2.126 21 F HA -0.262 4.266 4.527 0.001 0.000 0.299 21 F C 2.566 178.351 175.800 -0.026 0.000 1.096 21 F CA 1.661 59.649 58.000 -0.021 0.000 1.255 21 F CB -0.221 38.769 39.000 -0.016 0.000 0.997 21 F HN 0.062 nan 8.300 nan 0.000 0.479 22 Q N -0.400 119.402 119.800 0.003 0.000 2.297 22 Q HA -0.012 4.334 4.340 0.010 0.000 0.204 22 Q C 1.914 177.833 176.000 -0.135 0.000 0.962 22 Q CA 0.869 56.614 55.803 -0.098 0.000 0.879 22 Q CB -0.246 28.506 28.738 0.024 0.000 0.947 22 Q HN 0.496 nan 8.270 nan 0.000 0.462 23 A N 0.441 123.200 122.820 -0.101 0.000 2.307 23 A HA 0.004 4.331 4.320 0.010 0.000 0.218 23 A C 0.031 177.520 177.584 -0.159 0.000 1.228 23 A CA 0.093 52.072 52.037 -0.097 0.000 0.857 23 A CB 0.333 19.307 19.000 -0.043 0.000 0.897 23 A HN 0.221 nan 8.150 nan 0.000 0.495 24 E N -1.774 118.290 120.200 -0.227 0.000 3.181 24 E HA -0.132 4.224 4.350 0.010 0.000 0.293 24 E C -0.407 176.080 176.600 -0.189 0.000 0.936 24 E CA 0.889 57.131 56.400 -0.263 0.000 0.975 24 E CB -2.596 26.942 29.700 -0.270 0.000 1.496 24 E HN 0.330 nan 8.360 nan 0.000 0.429 25 V N 1.803 121.648 119.914 -0.115 0.000 2.406 25 V HA 0.251 4.377 4.120 0.010 0.000 0.272 25 V C 1.491 177.584 176.094 -0.001 0.000 1.043 25 V CA -0.134 62.135 62.300 -0.051 0.000 0.915 25 V CB 1.636 33.451 31.823 -0.012 0.000 0.988 25 V HN 0.096 nan 8.190 nan 0.000 0.466 26 R N 3.186 123.688 120.500 0.004 0.000 2.194 26 R HA 0.223 4.570 4.340 0.010 0.000 0.194 26 R C 1.144 177.472 176.300 0.047 0.000 0.985 26 R CA 0.581 56.711 56.100 0.050 0.000 1.104 26 R CB 0.235 30.558 30.300 0.037 0.000 1.092 26 R HN 0.700 nan 8.270 nan 0.000 0.555 27 G N 3.040 111.857 108.800 0.029 0.000 2.351 27 G HA2 0.477 4.443 3.960 0.010 0.000 0.287 27 G HA3 0.477 4.443 3.960 0.010 0.000 0.287 27 G C -0.280 174.639 174.900 0.033 0.000 1.159 27 G CA -0.050 45.068 45.100 0.030 0.000 0.929 27 G HN 0.135 nan 8.290 nan 0.000 0.435 28 L N 0.095 121.339 121.223 0.035 0.000 2.940 28 L HA 0.927 5.273 4.340 0.010 0.000 0.270 28 L C -0.291 176.599 176.870 0.032 0.000 1.030 28 L CA -0.995 53.866 54.840 0.035 0.000 0.928 28 L CB 1.607 43.689 42.059 0.037 0.000 1.506 28 L HN 0.589 nan 8.230 nan 0.000 0.405 29 T N -0.323 114.250 114.554 0.033 0.000 2.896 29 T HA 0.922 5.278 4.350 0.010 0.000 0.297 29 T C -0.979 173.739 174.700 0.030 0.000 1.108 29 T CA -0.521 61.597 62.100 0.029 0.000 1.004 29 T CB 1.832 70.717 68.868 0.029 0.000 1.159 29 T HN 1.573 nan 8.240 nan 0.000 0.499 30 L N -1.382 119.857 121.223 0.027 0.000 2.469 30 L HA 1.008 5.354 4.340 0.010 0.000 0.256 30 L C -0.576 176.309 176.870 0.025 0.000 1.006 30 L CA -0.990 53.866 54.840 0.028 0.000 0.832 30 L CB 1.561 43.635 42.059 0.025 0.000 1.421 30 L HN 1.168 nan 8.230 nan 0.000 0.410 31 S N -0.907 114.809 115.700 0.027 0.000 2.588 31 S HA 0.828 5.304 4.470 0.010 0.000 0.269 31 S C -0.990 173.626 174.600 0.028 0.000 1.157 31 S CA -1.215 57.000 58.200 0.025 0.000 0.824 31 S CB 1.557 64.773 63.200 0.026 0.000 1.126 31 S HN 0.774 nan 8.310 nan 0.000 0.464 32 R N 0.368 120.883 120.500 0.025 0.000 2.404 32 R HA 0.776 5.123 4.340 0.010 0.000 0.291 32 R C -0.090 176.228 176.300 0.031 0.000 1.025 32 R CA -0.445 55.672 56.100 0.027 0.000 0.991 32 R CB 1.396 31.710 30.300 0.023 0.000 1.053 32 R HN 0.780 nan 8.270 nan 0.000 0.479 33 V N -1.328 118.609 119.914 0.038 0.000 3.160 33 V HA 0.516 4.643 4.120 0.010 0.000 0.310 33 V C -1.192 174.930 176.094 0.047 0.000 1.181 33 V CA -1.213 61.112 62.300 0.042 0.000 1.047 33 V CB 2.469 34.323 31.823 0.052 0.000 1.068 33 V HN 0.463 nan 8.190 nan 0.000 0.441 34 Q N 0.992 120.819 119.800 0.046 0.000 2.282 34 Q HA 0.751 5.097 4.340 0.010 0.000 0.260 34 Q C 0.003 176.047 176.000 0.072 0.000 0.964 34 Q CA 0.182 56.014 55.803 0.049 0.000 0.880 34 Q CB 1.872 30.625 28.738 0.025 0.000 1.286 34 Q HN 1.255 nan 8.270 nan 0.000 0.445 35 G N 0.531 109.392 108.800 0.102 0.000 2.537 35 G HA2 0.542 4.508 3.960 0.010 0.000 0.308 35 G HA3 0.542 4.508 3.960 0.010 0.000 0.308 35 G C -1.494 173.529 174.900 0.204 0.000 1.237 35 G CA -0.175 45.009 45.100 0.139 0.000 0.968 35 G HN 0.572 nan 8.290 nan 0.000 0.481 36 H N -1.161 117.962 119.070 0.089 0.000 2.946 36 H HA 0.634 5.196 4.556 0.010 0.000 0.365 36 H C 0.826 176.214 175.328 0.101 0.000 1.197 36 H CA 0.588 56.691 56.048 0.091 0.000 1.131 36 H CB 1.388 31.175 29.762 0.042 0.000 1.849 36 H HN 1.156 nan 8.280 nan 0.000 0.555 55 L N 2.049 123.108 121.223 -0.273 0.000 2.331 55 L HA 0.658 5.005 4.340 0.010 0.000 0.275 55 L C -0.360 176.256 176.870 -0.422 0.000 1.022 55 L CA -1.095 53.609 54.840 -0.227 0.000 0.812 55 L CB 1.212 43.218 42.059 -0.089 0.000 1.257 55 L HN 0.463 nan 8.230 nan 0.000 0.435 56 H N 0.146 119.255 119.070 0.065 0.000 2.572 56 H HA 0.305 4.867 4.556 0.010 0.000 0.359 56 H C -0.806 174.544 175.328 0.036 0.000 1.134 56 H CA -0.921 55.153 56.048 0.043 0.000 1.187 56 H CB 1.544 31.327 29.762 0.036 0.000 1.597 56 H HN 0.401 nan 8.280 nan 0.000 0.524 57 E N 2.716 122.999 120.200 0.139 0.000 2.414 57 E HA 0.096 4.452 4.350 0.010 0.000 0.263 57 E C -0.148 176.501 176.600 0.083 0.000 1.000 57 E CA 0.251 56.702 56.400 0.084 0.000 0.914 57 E CB 0.759 30.496 29.700 0.061 0.000 0.948 57 E HN 0.372 nan 8.360 nan 0.000 0.444 58 K N 0.812 121.250 120.400 0.065 0.000 2.495 58 K HA 0.525 4.851 4.320 0.010 0.000 0.268 58 K C -0.936 175.690 176.600 0.043 0.000 1.008 58 K CA -1.001 55.318 56.287 0.054 0.000 0.882 58 K CB 2.215 34.753 32.500 0.064 0.000 1.443 58 K HN 0.182 nan 8.250 nan 0.000 0.447 59 V N 1.446 121.381 119.914 0.035 0.000 2.540 59 V HA 0.460 4.587 4.120 0.010 0.000 0.302 59 V C -0.166 175.949 176.094 0.036 0.000 1.035 59 V CA -0.906 61.413 62.300 0.032 0.000 0.873 59 V CB 1.823 33.660 31.823 0.023 0.000 0.992 59 V HN 0.575 nan 8.190 nan 0.000 0.428 60 R N 4.317 124.842 120.500 0.042 0.000 2.265 60 R HA 0.684 5.030 4.340 0.010 0.000 0.328 60 R C -1.702 174.626 176.300 0.047 0.000 0.969 60 R CA -0.586 55.546 56.100 0.053 0.000 0.832 60 R CB 0.945 31.284 30.300 0.064 0.000 1.139 60 R HN 0.607 nan 8.270 nan 0.000 0.457 61 L N 2.965 124.215 121.223 0.045 0.000 2.325 61 L HA 0.470 4.816 4.340 0.010 0.000 0.278 61 L C -0.226 176.675 176.870 0.052 0.000 1.023 61 L CA -0.296 54.569 54.840 0.041 0.000 0.811 61 L CB 1.814 43.893 42.059 0.033 0.000 1.249 61 L HN 0.620 nan 8.230 nan 0.000 0.431 62 E N 3.333 123.563 120.200 0.049 0.000 2.218 62 E HA 0.641 4.997 4.350 0.010 0.000 0.263 62 E C -1.589 175.039 176.600 0.047 0.000 0.879 62 E CA -0.404 56.028 56.400 0.054 0.000 0.762 62 E CB 1.287 31.018 29.700 0.052 0.000 1.166 62 E HN 0.493 nan 8.360 nan 0.000 0.415 63 I N 3.169 123.768 120.570 0.048 0.000 2.512 63 I HA 0.392 4.568 4.170 0.010 0.000 0.287 63 I C 0.301 176.445 176.117 0.045 0.000 1.069 63 I CA -1.041 60.285 61.300 0.043 0.000 1.056 63 I CB 2.162 40.187 38.000 0.041 0.000 1.229 63 I HN 0.564 nan 8.210 nan 0.000 0.429 64 G N 5.543 114.368 108.800 0.041 0.000 2.339 64 G HA2 0.565 4.531 3.960 0.010 0.000 0.287 64 G HA3 0.565 4.531 3.960 0.010 0.000 0.287 64 G C -0.662 174.264 174.900 0.043 0.000 1.163 64 G CA -0.187 44.937 45.100 0.040 0.000 0.872 64 G HN 0.351 nan 8.290 nan 0.000 0.464 65 V N 1.434 121.379 119.914 0.051 0.000 2.760 65 V HA 0.452 4.578 4.120 0.010 0.000 0.309 65 V C 0.279 176.419 176.094 0.077 0.000 1.077 65 V CA -0.956 61.388 62.300 0.072 0.000 0.910 65 V CB 1.936 33.809 31.823 0.083 0.000 1.008 65 V HN 0.799 nan 8.190 nan 0.000 0.424 66 S N 1.499 117.265 115.700 0.110 0.000 2.565 66 S HA 0.163 4.639 4.470 0.010 0.000 0.276 66 S C 1.198 175.827 174.600 0.049 0.000 1.326 66 S CA 0.105 58.353 58.200 0.081 0.000 1.045 66 S CB 1.068 64.332 63.200 0.107 0.000 0.918 66 S HN 0.942 nan 8.310 nan 0.000 0.505 67 E N 4.074 124.265 120.200 -0.014 0.000 2.172 67 E HA -0.189 4.167 4.350 0.010 0.000 0.213 67 E C -1.119 175.393 176.600 -0.147 0.000 1.051 67 E CA 2.562 58.927 56.400 -0.059 0.000 0.860 67 E CB -0.808 28.854 29.700 -0.064 0.000 0.755 67 E HN 0.585 nan 8.360 nan 0.000 0.462 68 P HA -0.127 nan 4.420 nan 0.000 0.219 68 P C 0.281 177.158 177.300 -0.705 0.000 1.146 68 P CA 1.277 64.014 63.100 -0.605 0.000 0.808 68 P CB -0.005 31.126 31.700 -0.948 0.000 0.779 69 F N -2.971 116.973 119.950 -0.010 0.000 2.661 69 F HA 0.100 4.635 4.527 0.014 0.000 0.306 69 F C 1.832 177.627 175.800 -0.007 0.000 1.094 69 F CA -0.298 57.695 58.000 -0.010 0.000 1.254 69 F CB -0.205 38.788 39.000 -0.013 0.000 1.040 69 F HN -0.329 nan 8.300 nan 0.000 0.562 70 V N 0.094 120.064 119.914 0.094 0.000 2.307 70 V HA -0.248 3.879 4.120 0.010 0.000 0.245 70 V C 2.701 178.827 176.094 0.054 0.000 1.045 70 V CA 1.587 63.927 62.300 0.067 0.000 1.024 70 V CB -0.337 31.505 31.823 0.032 0.000 0.651 70 V HN 0.166 nan 8.190 nan 0.000 0.449 71 K N 0.143 120.563 120.400 0.034 0.000 2.020 71 K HA -0.161 4.165 4.320 0.010 0.000 0.212 71 K C 0.197 176.823 176.600 0.042 0.000 1.050 71 K CA 2.156 58.459 56.287 0.026 0.000 0.929 71 K CB -1.698 30.807 32.500 0.008 0.000 0.714 71 K HN 0.380 nan 8.250 nan 0.000 0.443 72 P HA -0.048 nan 4.420 nan 0.000 0.217 72 P C 1.117 178.451 177.300 0.056 0.000 1.150 72 P CA 1.455 64.601 63.100 0.076 0.000 0.832 72 P CB -0.060 31.722 31.700 0.138 0.000 0.787 73 T N -0.840 113.754 114.554 0.067 0.000 2.777 73 T HA -0.075 4.281 4.350 0.010 0.000 0.266 73 T C 1.868 176.585 174.700 0.029 0.000 1.040 73 T CA 1.097 63.224 62.100 0.045 0.000 1.141 73 T CB -1.024 67.877 68.868 0.056 0.000 0.868 73 T HN -0.121 nan 8.240 nan 0.000 0.444 74 V N 1.670 121.600 119.914 0.027 0.000 2.343 74 V HA -0.185 3.941 4.120 0.010 0.000 0.247 74 V C 2.500 178.597 176.094 0.004 0.000 1.051 74 V CA 1.698 64.004 62.300 0.010 0.000 1.036 74 V CB -0.614 31.213 31.823 0.007 0.000 0.654 74 V HN 0.546 nan 8.190 nan 0.000 0.451 75 E N 0.231 120.437 120.200 0.010 0.000 2.085 75 E HA -0.219 4.137 4.350 0.010 0.000 0.194 75 E C 2.330 178.932 176.600 0.005 0.000 0.994 75 E CA 1.354 57.758 56.400 0.006 0.000 0.801 75 E CB -0.352 29.355 29.700 0.011 0.000 0.743 75 E HN 0.613 nan 8.360 nan 0.000 0.453 76 A N 1.125 123.951 122.820 0.010 0.000 1.902 76 A HA -0.177 4.149 4.320 0.010 0.000 0.217 76 A C 2.174 179.762 177.584 0.006 0.000 1.181 76 A CA 1.141 53.184 52.037 0.009 0.000 0.623 76 A CB -0.569 18.439 19.000 0.012 0.000 0.818 76 A HN 0.139 nan 8.150 nan 0.000 0.443 77 I N -0.384 120.188 120.570 0.004 0.000 2.202 77 I HA -0.246 3.930 4.170 0.010 0.000 0.242 77 I C 2.371 178.481 176.117 -0.012 0.000 1.091 77 I CA 1.041 62.339 61.300 -0.002 0.000 1.368 77 I CB -0.402 37.595 38.000 -0.006 0.000 1.058 77 I HN 0.277 nan 8.210 nan 0.000 0.410 78 L N 0.590 121.804 121.223 -0.016 0.000 2.042 78 L HA -0.245 4.101 4.340 0.010 0.000 0.210 78 L C 2.596 179.456 176.870 -0.017 0.000 1.076 78 L CA 1.658 56.484 54.840 -0.023 0.000 0.749 78 L CB -0.587 41.459 42.059 -0.023 0.000 0.893 78 L HN 0.217 nan 8.230 nan 0.000 0.432 79 K N -0.131 120.263 120.400 -0.009 0.000 2.057 79 K HA -0.093 4.233 4.320 0.010 0.000 0.206 79 K C 2.194 178.791 176.600 -0.006 0.000 1.050 79 K CA 1.343 57.626 56.287 -0.006 0.000 0.935 79 K CB -0.233 32.266 32.500 -0.002 0.000 0.715 79 K HN 0.270 nan 8.250 nan 0.000 0.439 80 A N 1.101 123.920 122.820 -0.003 0.000 2.016 80 A HA 0.053 4.379 4.320 0.010 0.000 0.217 80 A C 2.166 179.747 177.584 -0.005 0.000 1.162 80 A CA 1.422 53.459 52.037 -0.000 0.000 0.662 80 A CB -0.285 18.719 19.000 0.006 0.000 0.812 80 A HN 0.299 nan 8.150 nan 0.000 0.450 81 A N -0.912 121.902 122.820 -0.011 0.000 2.195 81 A HA 0.220 4.546 4.320 0.010 0.000 0.210 81 A C 1.350 178.922 177.584 -0.021 0.000 1.165 81 A CA -0.060 51.967 52.037 -0.015 0.000 0.806 81 A CB -0.206 18.781 19.000 -0.021 0.000 0.847 81 A HN 0.441 nan 8.150 nan 0.000 0.482 82 R N 0.419 120.907 120.500 -0.020 0.000 2.490 82 R HA 0.263 4.610 4.340 0.010 0.000 0.280 82 R C 1.004 177.291 176.300 -0.021 0.000 1.077 82 R CA 0.961 57.047 56.100 -0.023 0.000 1.065 82 R CB 0.518 30.805 30.300 -0.021 0.000 1.003 82 R HN 0.321 nan 8.270 nan 0.000 0.470 83 T N -0.542 113.997 114.554 -0.024 0.000 2.966 83 T HA 0.228 4.584 4.350 0.010 0.000 0.254 83 T C 1.171 175.857 174.700 -0.023 0.000 0.961 83 T CA 0.452 62.538 62.100 -0.023 0.000 0.915 83 T CB 0.660 69.513 68.868 -0.026 0.000 1.186 83 T HN 0.764 nan 8.240 nan 0.000 0.505 84 G N 1.356 110.140 108.800 -0.026 0.000 2.194 84 G HA2 -0.187 3.779 3.960 0.010 0.000 0.236 84 G HA3 -0.187 3.779 3.960 0.010 0.000 0.236 84 G C -0.220 174.663 174.900 -0.028 0.000 0.987 84 G CA 0.089 45.174 45.100 -0.024 0.000 0.635 84 G HN 0.687 nan 8.290 nan 0.000 0.520 85 E N 0.036 120.217 120.200 -0.033 0.000 2.248 85 E HA 0.544 4.900 4.350 0.010 0.000 0.272 85 E C 0.359 176.930 176.600 -0.047 0.000 1.008 85 E CA -0.928 55.449 56.400 -0.039 0.000 0.856 85 E CB 2.327 32.001 29.700 -0.044 0.000 1.120 85 E HN 0.070 nan 8.360 nan 0.000 0.397 86 V N 1.740 121.624 119.914 -0.049 0.000 2.617 86 V HA 0.173 4.299 4.120 0.010 0.000 0.304 86 V C 1.253 177.302 176.094 -0.077 0.000 1.040 86 V CA 1.882 64.148 62.300 -0.056 0.000 1.149 86 V CB 0.441 32.233 31.823 -0.051 0.000 0.914 86 V HN 1.077 nan 8.190 nan 0.000 0.487 87 G N 3.749 112.505 108.800 -0.072 0.000 2.163 87 G HA2 -0.174 3.792 3.960 0.010 0.000 0.213 87 G HA3 -0.174 3.792 3.960 0.010 0.000 0.213 87 G C 0.382 175.243 174.900 -0.064 0.000 0.991 87 G CA 0.173 45.224 45.100 -0.083 0.000 0.653 87 G HN 0.694 nan 8.290 nan 0.000 0.518 88 D N 0.663 121.029 120.400 -0.056 0.000 2.264 88 D HA 0.374 5.020 4.640 0.010 0.000 0.208 88 D C 1.788 178.059 176.300 -0.048 0.000 0.966 88 D CA 2.557 56.528 54.000 -0.049 0.000 0.864 88 D CB 0.011 40.783 40.800 -0.046 0.000 0.933 88 D HN 1.680 nan 8.370 nan 0.000 0.499 89 G N -0.636 108.132 108.800 -0.053 0.000 2.483 89 G HA2 -0.091 3.875 3.960 0.010 0.000 0.521 89 G HA3 -0.091 3.875 3.960 0.010 0.000 0.521 89 G C -0.969 173.861 174.900 -0.116 0.000 1.278 89 G CA -0.732 44.330 45.100 -0.063 0.000 0.965 89 G HN 0.153 nan 8.290 nan 0.000 0.504 90 K N -1.137 119.146 120.400 -0.196 0.000 2.509 90 K HA 0.732 5.058 4.320 0.010 0.000 0.266 90 K C -0.971 175.337 176.600 -0.487 0.000 0.987 90 K CA -0.889 55.178 56.287 -0.367 0.000 0.868 90 K CB 2.493 34.654 32.500 -0.565 0.000 1.421 90 K HN 0.483 nan 8.250 nan 0.000 0.444 91 I N 2.087 122.347 120.570 -0.517 0.000 2.466 91 I HA 0.372 4.548 4.170 0.010 0.000 0.289 91 I C -1.155 174.680 176.117 -0.471 0.000 1.026 91 I CA -0.668 60.393 61.300 -0.398 0.000 1.078 91 I CB 1.063 38.960 38.000 -0.171 0.000 1.249 91 I HN 0.374 nan 8.210 nan 0.000 0.429 92 F N 5.387 125.345 119.950 0.013 0.000 2.436 92 F HA 0.524 5.057 4.527 0.009 0.000 0.340 92 F C 0.030 175.838 175.800 0.013 0.000 1.113 92 F CA -1.058 56.949 58.000 0.012 0.000 1.022 92 F CB 1.809 40.816 39.000 0.013 0.000 1.128 92 F HN 0.003 nan 8.300 nan 0.000 0.466 93 V N 5.375 125.399 119.914 0.184 0.000 2.334 93 V HA 0.374 4.500 4.120 0.010 0.000 0.281 93 V C -0.217 175.937 176.094 0.100 0.000 1.016 93 V CA -0.603 61.763 62.300 0.110 0.000 0.832 93 V CB 1.202 33.065 31.823 0.066 0.000 0.999 93 V HN 0.571 nan 8.190 nan 0.000 0.439 94 L N 7.800 129.074 121.223 0.085 0.000 2.322 94 L HA 0.599 4.945 4.340 0.010 0.000 0.279 94 L C -2.114 174.778 176.870 0.037 0.000 1.036 94 L CA -1.811 53.062 54.840 0.055 0.000 0.807 94 L CB 2.297 44.383 42.059 0.045 0.000 1.226 94 L HN 0.391 nan 8.230 nan 0.000 0.433 95 P HA 0.187 nan 4.420 nan 0.000 0.276 95 P C -1.102 176.208 177.300 0.017 0.000 1.244 95 P CA -0.298 62.812 63.100 0.018 0.000 0.801 95 P CB 1.743 33.450 31.700 0.013 0.000 1.006 96 V N 2.168 122.089 119.914 0.012 0.000 2.531 96 V HA 0.144 4.270 4.120 0.010 0.000 0.301 96 V C 1.598 177.694 176.094 0.004 0.000 1.034 96 V CA -0.274 62.033 62.300 0.012 0.000 0.865 96 V CB 1.453 33.283 31.823 0.011 0.000 0.995 96 V HN 0.680 nan 8.190 nan 0.000 0.424 97 E N 3.688 123.894 120.200 0.010 0.000 2.072 97 E HA 0.031 4.387 4.350 0.010 0.000 0.190 97 E C 0.213 176.807 176.600 -0.011 0.000 0.982 97 E CA 0.963 57.367 56.400 0.007 0.000 0.803 97 E CB 0.414 30.127 29.700 0.022 0.000 0.755 97 E HN 0.634 nan 8.360 nan 0.000 0.453 98 K N -0.106 120.288 120.400 -0.010 0.000 2.527 98 K HA 0.415 4.741 4.320 0.010 0.000 0.260 98 K C -1.806 174.727 176.600 -0.113 0.000 0.937 98 K CA -0.603 55.627 56.287 -0.095 0.000 0.826 98 K CB 3.075 35.549 32.500 -0.043 0.000 1.359 98 K HN -0.043 nan 8.250 nan 0.000 0.434 99 V N 2.913 122.657 119.914 -0.283 0.000 2.760 99 V HA 0.614 4.740 4.120 0.010 0.000 0.309 99 V C -2.048 173.823 176.094 -0.372 0.000 1.077 99 V CA -0.423 61.777 62.300 -0.166 0.000 0.910 99 V CB 1.263 33.045 31.823 -0.068 0.000 1.008 99 V HN 0.681 nan 8.190 nan 0.000 0.424 100 Y N 4.332 124.640 120.300 0.013 0.000 2.446 100 Y HA 0.731 5.285 4.550 0.007 0.000 0.345 100 Y C 0.120 176.028 175.900 0.012 0.000 0.984 100 Y CA -0.794 57.313 58.100 0.011 0.000 1.058 100 Y CB 1.787 40.252 38.460 0.009 0.000 1.220 100 Y HN 0.712 nan 8.280 nan 0.000 0.455 101 R N 2.519 123.109 120.500 0.149 0.000 2.221 101 R HA 0.435 4.782 4.340 0.010 0.000 0.327 101 R C 0.061 176.419 176.300 0.097 0.000 1.033 101 R CA 0.071 56.227 56.100 0.093 0.000 0.887 101 R CB 0.049 30.384 30.300 0.058 0.000 1.057 101 R HN 0.905 nan 8.270 nan 0.000 0.455 102 I N 3.379 123.994 120.570 0.075 0.000 2.394 102 I HA -0.214 3.963 4.170 0.010 0.000 0.251 102 I C 2.277 178.418 176.117 0.039 0.000 1.136 102 I CA 0.903 62.234 61.300 0.052 0.000 1.425 102 I CB -0.230 37.792 38.000 0.036 0.000 1.079 102 I HN 0.699 nan 8.210 nan 0.000 0.425 103 R N 0.971 121.493 120.500 0.037 0.000 2.091 103 R HA -0.206 4.140 4.340 0.010 0.000 0.238 103 R C 2.111 178.428 176.300 0.029 0.000 1.136 103 R CA 2.285 58.402 56.100 0.028 0.000 0.959 103 R CB -0.144 30.172 30.300 0.025 0.000 0.856 103 R HN 0.488 nan 8.270 nan 0.000 0.437 104 T N -5.167 109.409 114.554 0.037 0.000 3.010 104 T HA 0.272 4.628 4.350 0.010 0.000 0.257 104 T C 1.209 175.938 174.700 0.049 0.000 1.020 104 T CA 0.454 62.576 62.100 0.037 0.000 0.938 104 T CB 1.071 69.960 68.868 0.035 0.000 1.049 104 T HN 0.407 nan 8.240 nan 0.000 0.522 105 G N 1.599 110.439 108.800 0.066 0.000 2.212 105 G HA2 -0.302 3.664 3.960 0.010 0.000 0.266 105 G HA3 -0.302 3.664 3.960 0.010 0.000 0.266 105 G C -0.100 174.895 174.900 0.158 0.000 0.978 105 G CA 0.375 45.529 45.100 0.090 0.000 0.632 105 G HN 0.912 nan 8.290 nan 0.000 0.537 106 E N 0.981 121.253 120.200 0.120 0.000 2.373 106 E HA 0.389 4.745 4.350 0.010 0.000 0.267 106 E C 0.343 176.995 176.600 0.086 0.000 1.032 106 E CA -0.316 56.145 56.400 0.103 0.000 0.889 106 E CB 0.300 30.029 29.700 0.048 0.000 0.984 106 E HN 0.409 nan 8.360 nan 0.000 0.425 107 E N 4.430 124.628 120.200 -0.004 0.000 2.129 107 E HA 0.011 4.367 4.350 0.010 0.000 0.283 107 E C -0.665 175.822 176.600 -0.190 0.000 1.080 107 E CA -0.674 55.537 56.400 -0.315 0.000 0.867 107 E CB 0.548 29.995 29.700 -0.423 0.000 1.056 107 E HN 0.442 nan 8.360 nan 0.000 0.404 108 D N 0.000 120.295 120.400 -0.175 0.000 6.856 108 D HA 0.000 4.646 4.640 0.010 0.000 0.175 108 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 108 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683