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 2v5h_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD A 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 3.236 123.640 120.400 0.006 0.000 2.426 2 K HA 0.529 4.850 4.320 0.001 0.000 0.251 2 K C -1.401 175.206 176.600 0.012 0.000 0.941 2 K CA -0.826 55.467 56.287 0.010 0.000 0.808 2 K CB 2.724 35.231 32.500 0.012 0.000 1.265 2 K HN 0.663 nan 8.250 nan 0.000 0.432 3 K N 2.675 123.085 120.400 0.017 0.000 2.172 3 K HA 0.404 4.724 4.320 0.001 0.000 0.276 3 K C -0.672 175.947 176.600 0.033 0.000 1.013 3 K CA -0.423 55.876 56.287 0.021 0.000 0.913 3 K CB 0.606 33.118 32.500 0.021 0.000 1.055 3 K HN 0.529 nan 8.250 nan 0.000 0.461 4 I N 4.114 124.702 120.570 0.030 0.000 2.382 4 I HA 0.176 4.347 4.170 0.001 0.000 0.285 4 I C -0.541 175.602 176.117 0.043 0.000 1.007 4 I CA -0.528 60.792 61.300 0.034 0.000 1.142 4 I CB 1.736 39.743 38.000 0.011 0.000 1.289 4 I HN 0.551 nan 8.210 nan 0.000 0.453 5 E N 5.526 125.778 120.200 0.086 0.000 2.156 5 E HA 0.644 4.994 4.350 0.001 0.000 0.279 5 E C -0.622 176.012 176.600 0.058 0.000 0.965 5 E CA -0.642 55.821 56.400 0.105 0.000 0.789 5 E CB 1.993 31.817 29.700 0.206 0.000 1.098 5 E HN 0.644 nan 8.360 nan 0.000 0.397 6 A N 4.730 127.558 122.820 0.012 0.000 2.291 6 A HA 0.394 4.714 4.320 0.001 0.000 0.311 6 A C -0.545 177.024 177.584 -0.025 0.000 1.224 6 A CA -0.737 51.272 52.037 -0.047 0.000 0.821 6 A CB 0.457 19.422 19.000 -0.057 0.000 1.172 6 A HN 0.484 nan 8.150 nan 0.000 0.494 7 I N 4.417 124.965 120.570 -0.036 0.000 2.396 7 I HA 0.348 4.519 4.170 0.001 0.000 0.289 7 I C 0.240 176.335 176.117 -0.037 0.000 1.056 7 I CA 0.126 61.423 61.300 -0.005 0.000 1.365 7 I CB -0.133 37.887 38.000 0.032 0.000 1.407 7 I HN 0.668 nan 8.210 nan 0.000 0.509 8 I N 3.862 124.413 120.570 -0.032 0.000 3.074 8 I HA 0.599 4.769 4.170 0.001 0.000 0.310 8 I C -0.218 175.868 176.117 -0.051 0.000 1.153 8 I CA -1.340 59.924 61.300 -0.061 0.000 0.993 8 I CB 1.883 39.828 38.000 -0.092 0.000 1.237 8 I HN 0.347 nan 8.210 nan 0.000 0.443 9 R N 2.534 122.979 120.500 -0.091 0.000 2.489 9 R HA 0.202 4.543 4.340 0.001 0.000 0.287 9 R C -1.885 174.351 176.300 -0.105 0.000 1.053 9 R CA -1.169 54.892 56.100 -0.065 0.000 1.036 9 R CB 0.075 30.313 30.300 -0.103 0.000 0.966 9 R HN 0.463 nan 8.270 nan 0.000 0.432 10 P HA -0.226 nan 4.420 nan 0.000 0.216 10 P C 0.960 178.276 177.300 0.027 0.000 1.153 10 P CA 1.358 64.483 63.100 0.042 0.000 0.858 10 P CB -0.065 31.703 31.700 0.113 0.000 0.789 11 F N -0.765 119.205 119.950 0.034 0.000 2.494 11 F HA 0.015 4.543 4.527 0.001 0.000 0.298 11 F C 1.379 177.190 175.800 0.018 0.000 1.106 11 F CA 1.006 59.020 58.000 0.022 0.000 1.452 11 F CB -0.892 38.118 39.000 0.018 0.000 1.085 11 F HN -0.265 nan 8.300 nan 0.000 0.569 12 K N 1.169 121.184 120.400 -0.643 0.000 2.426 12 K HA 0.106 4.426 4.320 0.001 0.000 0.193 12 K C 2.139 178.614 176.600 -0.207 0.000 1.028 12 K CA 0.126 56.088 56.287 -0.541 0.000 1.047 12 K CB -0.478 31.659 32.500 -0.606 0.000 0.821 12 K HN 0.449 nan 8.250 nan 0.000 0.513 13 L N 1.222 122.371 121.223 -0.123 0.000 1.978 13 L HA -0.304 4.037 4.340 0.001 0.000 0.218 13 L C 1.983 178.831 176.870 -0.036 0.000 1.075 13 L CA 2.029 56.834 54.840 -0.059 0.000 0.767 13 L CB -0.328 41.718 42.059 -0.022 0.000 0.890 13 L HN 0.184 nan 8.230 nan 0.000 0.434 14 D N -0.418 119.974 120.400 -0.012 0.000 2.104 14 D HA -0.264 4.376 4.640 0.001 0.000 0.194 14 D C 2.086 178.384 176.300 -0.005 0.000 0.994 14 D CA 1.569 55.571 54.000 0.002 0.000 0.830 14 D CB 0.019 40.834 40.800 0.025 0.000 0.959 14 D HN 0.366 nan 8.370 nan 0.000 0.452 15 E N -0.382 119.812 120.200 -0.010 0.000 2.085 15 E HA -0.151 4.200 4.350 0.001 0.000 0.194 15 E C 2.165 178.748 176.600 -0.027 0.000 0.994 15 E CA 1.042 57.434 56.400 -0.013 0.000 0.801 15 E CB 0.129 29.822 29.700 -0.012 0.000 0.743 15 E HN 0.113 nan 8.360 nan 0.000 0.453 16 V N 1.441 121.326 119.914 -0.048 0.000 2.307 16 V HA -0.253 3.868 4.120 0.001 0.000 0.245 16 V C 2.520 178.597 176.094 -0.029 0.000 1.045 16 V CA 2.078 64.351 62.300 -0.045 0.000 1.024 16 V CB -0.581 31.205 31.823 -0.062 0.000 0.651 16 V HN 0.282 nan 8.190 nan 0.000 0.449 17 K N 0.157 120.543 120.400 -0.024 0.000 2.020 17 K HA -0.217 4.103 4.320 0.001 0.000 0.212 17 K C 2.121 178.715 176.600 -0.010 0.000 1.050 17 K CA 2.104 58.382 56.287 -0.014 0.000 0.929 17 K CB -0.320 32.174 32.500 -0.009 0.000 0.714 17 K HN 0.414 nan 8.250 nan 0.000 0.443 18 I N 0.898 121.464 120.570 -0.007 0.000 2.208 18 I HA -0.282 3.889 4.170 0.001 0.000 0.245 18 I C 2.504 178.618 176.117 -0.005 0.000 1.097 18 I CA 1.227 62.526 61.300 -0.003 0.000 1.363 18 I CB -0.350 37.650 38.000 0.001 0.000 1.051 18 I HN 0.302 nan 8.210 nan 0.000 0.413 19 A N 0.580 123.395 122.820 -0.009 0.000 1.902 19 A HA -0.183 4.137 4.320 0.001 0.000 0.217 19 A C 2.147 179.725 177.584 -0.010 0.000 1.181 19 A CA 1.481 53.511 52.037 -0.010 0.000 0.623 19 A CB -0.664 18.327 19.000 -0.015 0.000 0.818 19 A HN 0.277 nan 8.150 nan 0.000 0.443 20 L N -0.378 120.838 121.223 -0.012 0.000 2.027 20 L HA -0.111 4.230 4.340 0.001 0.000 0.206 20 L C 2.665 179.531 176.870 -0.007 0.000 1.074 20 L CA 1.433 56.266 54.840 -0.011 0.000 0.745 20 L CB -1.061 40.991 42.059 -0.012 0.000 0.898 20 L HN 0.210 nan 8.230 nan 0.000 0.433 21 V N 0.199 120.109 119.914 -0.006 0.000 2.282 21 V HA -0.314 3.806 4.120 0.001 0.000 0.249 21 V C 2.278 178.370 176.094 -0.003 0.000 1.057 21 V CA 1.802 64.100 62.300 -0.003 0.000 1.032 21 V CB -0.727 31.095 31.823 -0.002 0.000 0.645 21 V HN 0.489 nan 8.190 nan 0.000 0.447 22 N N 0.471 119.169 118.700 -0.003 0.000 2.289 22 N HA -0.070 4.670 4.740 0.001 0.000 0.184 22 N C 1.570 177.078 175.510 -0.003 0.000 1.016 22 N CA 1.433 54.481 53.050 -0.002 0.000 0.872 22 N CB -0.370 38.116 38.487 -0.002 0.000 0.973 22 N HN 0.529 nan 8.380 nan 0.000 0.433 23 A N -0.244 122.573 122.820 -0.004 0.000 2.259 23 A HA 0.410 4.730 4.320 0.001 0.000 0.208 23 A C 1.451 179.033 177.584 -0.004 0.000 1.201 23 A CA 0.700 52.734 52.037 -0.005 0.000 0.824 23 A CB -0.436 18.560 19.000 -0.006 0.000 0.838 23 A HN 0.302 nan 8.150 nan 0.000 0.485 24 G N -0.933 107.865 108.800 -0.003 0.000 2.141 24 G HA2 -0.189 3.772 3.960 0.001 0.000 0.242 24 G HA3 -0.189 3.772 3.960 0.001 0.000 0.242 24 G C -0.042 174.856 174.900 -0.003 0.000 0.982 24 G CA 0.104 45.202 45.100 -0.002 0.000 0.662 24 G HN 0.302 nan 8.290 nan 0.000 0.527 25 I N 0.807 121.375 120.570 -0.003 0.000 2.496 25 I HA 0.297 4.468 4.170 0.001 0.000 0.285 25 I C 1.613 177.729 176.117 -0.003 0.000 1.080 25 I CA -0.319 60.979 61.300 -0.003 0.000 1.404 25 I CB 1.122 39.119 38.000 -0.005 0.000 1.403 25 I HN -0.070 nan 8.210 nan 0.000 0.539 26 V N 5.635 125.548 119.914 -0.002 0.000 2.627 26 V HA 0.268 4.389 4.120 0.001 0.000 0.239 26 V C 1.036 177.129 176.094 -0.001 0.000 1.077 26 V CA 0.857 63.156 62.300 -0.001 0.000 1.103 26 V CB 0.591 32.414 31.823 -0.001 0.000 0.802 26 V HN 0.856 nan 8.190 nan 0.000 0.482 27 G N -0.389 108.410 108.800 -0.001 0.000 2.417 27 G HA2 0.679 4.640 3.960 0.001 0.000 0.334 27 G HA3 0.679 4.640 3.960 0.001 0.000 0.334 27 G C -1.033 173.866 174.900 -0.001 0.000 1.150 27 G CA -0.329 44.771 45.100 -0.001 0.000 0.923 27 G HN 0.104 nan 8.290 nan 0.000 0.485 28 M N 1.112 120.712 119.600 -0.000 0.000 2.389 28 M HA 0.371 4.851 4.480 0.001 0.000 0.291 28 M C -0.964 175.336 176.300 0.000 0.000 1.128 28 M CA -0.528 54.771 55.300 -0.001 0.000 0.942 28 M CB 2.404 35.002 32.600 -0.002 0.000 1.783 28 M HN 0.766 nan 8.290 nan 0.000 0.501 29 T N 1.283 115.838 114.554 0.001 0.000 2.876 29 T HA 0.858 5.208 4.350 0.001 0.000 0.289 29 T C -0.742 173.959 174.700 0.002 0.000 1.014 29 T CA -0.753 61.348 62.100 0.001 0.000 0.986 29 T CB 1.559 70.428 68.868 0.001 0.000 1.021 29 T HN 0.578 nan 8.240 nan 0.000 0.458 30 V N 0.539 120.454 119.914 0.002 0.000 2.628 30 V HA 0.935 5.055 4.120 0.001 0.000 0.306 30 V C -0.080 176.016 176.094 0.004 0.000 1.045 30 V CA -0.961 61.340 62.300 0.003 0.000 0.905 30 V CB 1.265 33.089 31.823 0.002 0.000 0.997 30 V HN 1.260 nan 8.190 nan 0.000 0.436 31 S N 1.518 117.221 115.700 0.005 0.000 2.599 31 S HA 0.658 5.128 4.470 0.001 0.000 0.287 31 S C -0.829 173.774 174.600 0.006 0.000 1.105 31 S CA -1.015 57.187 58.200 0.003 0.000 0.899 31 S CB 1.834 65.033 63.200 -0.001 0.000 1.100 31 S HN 0.796 nan 8.310 nan 0.000 0.482 32 E N 0.320 120.523 120.200 0.005 0.000 2.331 32 E HA 0.618 4.968 4.350 0.001 0.000 0.272 32 E C -1.064 175.535 176.600 -0.002 0.000 1.036 32 E CA -0.542 55.863 56.400 0.008 0.000 0.864 32 E CB 1.427 31.134 29.700 0.011 0.000 1.035 32 E HN 0.354 nan 8.360 nan 0.000 0.408 33 V N 2.911 122.827 119.914 0.002 0.000 3.087 33 V HA 0.377 4.498 4.120 0.001 0.000 0.306 33 V C -0.963 175.130 176.094 -0.002 0.000 1.187 33 V CA -0.721 61.574 62.300 -0.009 0.000 0.999 33 V CB 2.489 34.316 31.823 0.006 0.000 1.049 33 V HN 0.608 nan 8.190 nan 0.000 0.431 34 R N 1.164 121.650 120.500 -0.023 0.000 2.637 34 R HA 0.822 5.163 4.340 0.001 0.000 0.291 34 R C -0.292 176.111 176.300 0.172 0.000 0.963 34 R CA -0.392 55.727 56.100 0.033 0.000 0.901 34 R CB 2.147 32.436 30.300 -0.018 0.000 1.160 34 R HN 0.934 nan 8.270 nan 0.000 0.457 35 G N 1.474 110.443 108.800 0.281 0.000 2.692 35 G HA2 0.614 4.574 3.960 0.001 0.000 0.291 35 G HA3 0.614 4.574 3.960 0.001 0.000 0.291 35 G C -1.672 173.413 174.900 0.308 0.000 1.423 35 G CA -0.676 44.636 45.100 0.354 0.000 0.843 35 G HN 0.458 nan 8.290 nan 0.000 0.486 36 F N -0.640 119.323 119.950 0.020 0.000 2.569 36 F HA 0.802 5.330 4.527 0.002 0.000 0.312 36 F C -0.105 175.675 175.800 -0.032 0.000 1.109 36 F CA -1.493 56.451 58.000 -0.094 0.000 0.919 36 F CB 2.129 40.966 39.000 -0.271 0.000 1.211 36 F HN 0.728 nan 8.300 nan 0.000 0.446 37 G N 2.048 110.859 108.800 0.018 0.000 2.671 37 G HA2 0.580 4.540 3.960 0.001 0.000 0.318 37 G HA3 0.580 4.540 3.960 0.001 0.000 0.318 37 G C -0.933 174.021 174.900 0.090 0.000 1.250 37 G CA -0.834 44.248 45.100 -0.031 0.000 1.028 37 G HN 1.090 nan 8.290 nan 0.000 0.501 38 R N 3.364 123.953 120.500 0.147 0.000 2.522 38 R HA 0.443 4.783 4.340 0.001 0.000 0.290 38 R C 0.448 176.806 176.300 0.096 0.000 1.216 38 R CA -0.713 55.494 56.100 0.178 0.000 1.250 38 R CB -0.282 30.189 30.300 0.284 0.000 1.143 38 R HN 0.804 nan 8.270 nan 0.000 0.553 39 Q N 2.277 122.117 119.800 0.066 0.000 2.281 39 Q HA 0.181 4.522 4.340 0.001 0.000 0.267 39 Q C -0.668 175.358 176.000 0.043 0.000 1.053 39 Q CA -0.525 55.305 55.803 0.045 0.000 0.905 39 Q CB 0.780 29.538 28.738 0.034 0.000 1.195 39 Q HN 0.209 nan 8.270 nan 0.000 0.398 40 K N 1.323 121.745 120.400 0.037 0.000 2.276 40 K HA 0.196 4.516 4.320 0.001 0.000 0.259 40 K C 1.235 177.848 176.600 0.022 0.000 1.001 40 K CA 0.451 56.756 56.287 0.029 0.000 0.927 40 K CB 0.120 32.636 32.500 0.026 0.000 0.969 40 K HN 0.941 nan 8.250 nan 0.000 0.490 41 G N 0.525 109.335 108.800 0.017 0.000 2.189 41 G HA2 -0.237 3.724 3.960 0.001 0.000 0.267 41 G HA3 -0.237 3.724 3.960 0.001 0.000 0.267 41 G C -0.255 174.654 174.900 0.015 0.000 0.975 41 G CA 0.255 45.363 45.100 0.013 0.000 0.644 41 G HN 0.394 nan 8.290 nan 0.000 0.537 42 Q N 0.314 120.127 119.800 0.022 0.000 2.271 42 Q HA 0.551 4.892 4.340 0.001 0.000 0.268 42 Q C 0.151 176.173 176.000 0.037 0.000 1.021 42 Q CA 0.265 56.084 55.803 0.027 0.000 0.802 42 Q CB 1.817 30.573 28.738 0.031 0.000 1.282 42 Q HN 0.627 nan 8.270 nan 0.000 0.431 43 T N -1.078 113.497 114.554 0.035 0.000 2.934 43 T HA 0.583 4.934 4.350 0.001 0.000 0.283 43 T C -0.160 174.586 174.700 0.075 0.000 1.005 43 T CA -0.631 61.498 62.100 0.048 0.000 1.041 43 T CB 1.891 70.772 68.868 0.021 0.000 1.042 43 T HN 0.489 nan 8.240 nan 0.000 0.505 44 E N 0.795 121.066 120.200 0.118 0.000 2.179 44 E HA 0.348 4.699 4.350 0.001 0.000 0.275 44 E C -0.406 176.320 176.600 0.211 0.000 0.945 44 E CA -0.911 55.581 56.400 0.155 0.000 0.792 44 E CB 0.951 30.751 29.700 0.166 0.000 1.125 44 E HN 0.540 nan 8.360 nan 0.000 0.397 45 R N 3.071 123.686 120.500 0.191 0.000 2.349 45 R HA 0.317 4.658 4.340 0.001 0.000 0.299 45 R C -1.164 175.335 176.300 0.331 0.000 1.027 45 R CA -0.620 55.605 56.100 0.209 0.000 0.958 45 R CB 1.088 31.457 30.300 0.115 0.000 1.047 45 R HN 0.512 nan 8.270 nan 0.000 0.468 46 Y N 1.410 121.845 120.300 0.225 0.000 2.313 46 Y HA 0.145 4.695 4.550 0.000 0.000 0.320 46 Y C -0.391 175.638 175.900 0.215 0.000 1.171 46 Y CA -0.707 57.524 58.100 0.218 0.000 1.093 46 Y CB 1.064 39.661 38.460 0.228 0.000 1.224 46 Y HN 0.723 nan 8.280 nan 0.000 0.421 47 R N 4.493 124.788 120.500 -0.342 0.000 3.405 47 R HA -0.259 4.082 4.340 0.001 0.000 0.258 47 R C 1.043 177.312 176.300 -0.051 0.000 1.030 47 R CA 1.457 57.403 56.100 -0.257 0.000 0.691 47 R CB -1.653 28.414 30.300 -0.388 0.000 1.093 47 R HN 1.616 nan 8.270 nan 0.000 0.448 48 G N -1.855 106.941 108.800 -0.006 0.000 2.258 48 G HA2 -0.324 3.637 3.960 0.001 0.000 0.233 48 G HA3 -0.324 3.637 3.960 0.001 0.000 0.233 48 G C 0.121 175.022 174.900 0.002 0.000 1.006 48 G CA 0.211 45.312 45.100 -0.000 0.000 0.620 48 G HN 0.431 nan 8.290 nan 0.000 0.511 49 S N 0.681 116.398 115.700 0.028 0.000 2.608 49 S HA 0.605 5.076 4.470 0.001 0.000 0.291 49 S C -0.210 174.244 174.600 -0.244 0.000 1.146 49 S CA -0.630 57.486 58.200 -0.139 0.000 1.043 49 S CB 1.957 65.017 63.200 -0.232 0.000 1.037 49 S HN 0.430 nan 8.310 nan 0.000 0.520 50 E N 0.691 120.666 120.200 -0.375 0.000 2.249 50 E HA 0.389 4.740 4.350 0.001 0.000 0.280 50 E C -1.445 174.826 176.600 -0.548 0.000 1.016 50 E CA -0.175 56.052 56.400 -0.288 0.000 0.830 50 E CB 0.832 30.436 29.700 -0.159 0.000 1.081 50 E HN 0.518 nan 8.360 nan 0.000 0.395 51 Y N -0.032 120.281 120.300 0.022 0.000 2.512 51 Y HA 0.170 4.720 4.550 0.000 0.000 0.348 51 Y C 1.136 177.013 175.900 -0.038 0.000 0.990 51 Y CA -0.590 57.500 58.100 -0.017 0.000 1.033 51 Y CB 2.126 40.571 38.460 -0.024 0.000 1.259 51 Y HN 0.604 nan 8.280 nan 0.000 0.461 52 T N -2.681 111.920 114.554 0.079 0.000 3.234 52 T HA 0.028 4.378 4.350 0.001 0.000 0.235 52 T C 0.850 175.479 174.700 -0.118 0.000 0.971 52 T CA 0.679 62.776 62.100 -0.006 0.000 1.292 52 T CB -0.369 68.478 68.868 -0.034 0.000 0.994 52 T HN 0.405 nan 8.240 nan 0.000 0.412 53 V N 2.294 122.045 119.914 -0.271 0.000 3.276 53 V HA 0.291 4.412 4.120 0.001 0.000 0.319 53 V C -0.205 175.295 176.094 -0.989 0.000 1.427 53 V CA -0.421 61.451 62.300 -0.713 0.000 1.102 53 V CB -0.153 31.337 31.823 -0.556 0.000 1.020 53 V HN 0.572 nan 8.190 nan 0.000 0.456 54 E N -0.194 119.684 120.200 -0.536 0.000 2.250 54 E HA 0.259 4.609 4.350 0.001 0.000 0.269 54 E C -1.025 175.303 176.600 -0.453 0.000 1.018 54 E CA -0.808 55.310 56.400 -0.469 0.000 0.873 54 E CB 1.184 30.759 29.700 -0.209 0.000 1.134 54 E HN 0.235 nan 8.360 nan 0.000 0.403 55 F N 0.820 120.665 119.950 -0.174 0.000 2.438 55 F HA 0.228 4.755 4.527 0.000 0.000 0.356 55 F C 0.292 175.926 175.800 -0.277 0.000 1.099 55 F CA -0.370 57.574 58.000 -0.093 0.000 1.185 55 F CB 0.567 39.550 39.000 -0.028 0.000 1.115 55 F HN 0.085 nan 8.300 nan 0.000 0.526 56 L N 2.963 124.119 121.223 -0.112 0.000 2.346 56 L HA 0.374 4.714 4.340 0.001 0.000 0.274 56 L C -0.285 176.435 176.870 -0.251 0.000 1.007 56 L CA -1.479 53.078 54.840 -0.471 0.000 0.818 56 L CB 1.530 43.212 42.059 -0.628 0.000 1.284 56 L HN 0.404 nan 8.230 nan 0.000 0.424 57 Q N 3.476 123.103 119.800 -0.288 0.000 2.264 57 Q HA 0.072 4.412 4.340 0.001 0.000 0.296 57 Q C -1.013 175.022 176.000 0.058 0.000 1.103 57 Q CA 1.089 56.885 55.803 -0.012 0.000 0.967 57 Q CB 0.231 29.062 28.738 0.156 0.000 1.090 57 Q HN 0.326 nan 8.270 nan 0.000 0.379 58 K N 2.977 123.406 120.400 0.049 0.000 2.439 58 K HA 0.537 4.857 4.320 0.001 0.000 0.260 58 K C -0.827 175.797 176.600 0.040 0.000 1.032 58 K CA -1.011 55.309 56.287 0.055 0.000 0.882 58 K CB 1.330 33.858 32.500 0.045 0.000 1.420 58 K HN 0.423 nan 8.250 nan 0.000 0.455 59 L N 1.408 122.647 121.223 0.026 0.000 2.322 59 L HA 0.427 4.767 4.340 0.001 0.000 0.281 59 L C -0.179 176.698 176.870 0.011 0.000 1.014 59 L CA -0.808 54.041 54.840 0.015 0.000 0.815 59 L CB 1.612 43.673 42.059 0.004 0.000 1.247 59 L HN 0.464 nan 8.230 nan 0.000 0.421 60 K N 3.549 123.958 120.400 0.015 0.000 2.264 60 K HA 0.434 4.755 4.320 0.001 0.000 0.277 60 K C -1.236 175.372 176.600 0.014 0.000 1.067 60 K CA -0.641 55.659 56.287 0.022 0.000 0.900 60 K CB 1.037 33.556 32.500 0.030 0.000 1.124 60 K HN 0.322 nan 8.250 nan 0.000 0.469 61 L N 4.064 125.293 121.223 0.009 0.000 2.296 61 L HA 0.388 4.729 4.340 0.001 0.000 0.286 61 L C -1.117 175.759 176.870 0.010 0.000 1.023 61 L CA 0.133 54.975 54.840 0.002 0.000 0.812 61 L CB 1.424 43.475 42.059 -0.012 0.000 1.223 61 L HN 0.676 nan 8.230 nan 0.000 0.421 62 E N 6.099 126.305 120.200 0.009 0.000 2.224 62 E HA 0.572 4.923 4.350 0.001 0.000 0.265 62 E C -1.172 175.432 176.600 0.008 0.000 0.878 62 E CA -0.486 55.922 56.400 0.014 0.000 0.759 62 E CB 2.219 31.928 29.700 0.015 0.000 1.164 62 E HN 0.633 nan 8.360 nan 0.000 0.414 63 I N -0.974 119.601 120.570 0.008 0.000 2.730 63 I HA 0.657 4.828 4.170 0.001 0.000 0.298 63 I C -0.917 175.204 176.117 0.007 0.000 1.089 63 I CA -1.227 60.075 61.300 0.004 0.000 1.041 63 I CB 1.859 39.859 38.000 0.000 0.000 1.235 63 I HN 0.125 nan 8.210 nan 0.000 0.423 64 V N 5.346 125.263 119.914 0.004 0.000 2.459 64 V HA 0.663 4.783 4.120 0.001 0.000 0.295 64 V C -0.115 175.980 176.094 0.003 0.000 1.029 64 V CA -0.548 61.755 62.300 0.005 0.000 0.874 64 V CB 1.888 33.714 31.823 0.004 0.000 0.985 64 V HN 0.622 nan 8.190 nan 0.000 0.438 65 V N 2.711 122.627 119.914 0.003 0.000 3.114 65 V HA 0.489 4.609 4.120 0.001 0.000 0.308 65 V C -0.675 175.420 176.094 0.002 0.000 1.168 65 V CA -0.788 61.513 62.300 0.002 0.000 1.015 65 V CB 2.742 34.565 31.823 0.001 0.000 1.050 65 V HN 0.855 nan 8.190 nan 0.000 0.433 66 E N 1.613 121.814 120.200 0.001 0.000 2.373 66 E HA 0.105 4.456 4.350 0.001 0.000 0.267 66 E C 0.314 176.915 176.600 0.001 0.000 1.032 66 E CA -0.030 56.370 56.400 0.001 0.000 0.889 66 E CB 0.988 30.689 29.700 0.000 0.000 0.984 66 E HN 0.609 nan 8.360 nan 0.000 0.425 67 D N 2.634 123.035 120.400 0.001 0.000 2.191 67 D HA -0.244 4.397 4.640 0.001 0.000 0.190 67 D C 1.550 177.851 176.300 0.001 0.000 1.007 67 D CA 2.277 56.278 54.000 0.002 0.000 0.865 67 D CB -0.034 40.767 40.800 0.002 0.000 0.929 67 D HN 0.580 nan 8.370 nan 0.000 0.447 68 A N 0.184 123.004 122.820 0.000 0.000 2.015 68 A HA -0.188 4.132 4.320 0.001 0.000 0.219 68 A C 1.990 179.573 177.584 -0.002 0.000 1.163 68 A CA 1.262 53.298 52.037 -0.001 0.000 0.646 68 A CB -0.435 18.565 19.000 -0.001 0.000 0.806 68 A HN 0.292 nan 8.150 nan 0.000 0.448 69 Q N -0.528 119.271 119.800 -0.002 0.000 2.435 69 Q HA 0.013 4.353 4.340 0.001 0.000 0.207 69 Q C 1.849 177.847 176.000 -0.004 0.000 0.956 69 Q CA 0.666 56.468 55.803 -0.003 0.000 0.917 69 Q CB -0.127 28.610 28.738 -0.002 0.000 0.997 69 Q HN 0.508 nan 8.270 nan 0.000 0.497 70 V N 1.552 121.464 119.914 -0.003 0.000 2.255 70 V HA -0.300 3.821 4.120 0.001 0.000 0.247 70 V C 1.560 177.649 176.094 -0.007 0.000 1.051 70 V CA 2.182 64.480 62.300 -0.003 0.000 1.018 70 V CB -0.408 31.415 31.823 -0.000 0.000 0.641 70 V HN 0.342 nan 8.190 nan 0.000 0.445 71 D N 0.216 120.612 120.400 -0.006 0.000 2.117 71 D HA -0.142 4.499 4.640 0.001 0.000 0.197 71 D C 2.386 178.679 176.300 -0.011 0.000 0.987 71 D CA 2.092 56.087 54.000 -0.009 0.000 0.829 71 D CB -0.508 40.288 40.800 -0.007 0.000 0.961 71 D HN 0.656 nan 8.370 nan 0.000 0.460 72 T N -1.584 112.965 114.554 -0.009 0.000 2.904 72 T HA -0.044 4.307 4.350 0.001 0.000 0.267 72 T C 2.181 176.873 174.700 -0.012 0.000 1.059 72 T CA 0.620 62.714 62.100 -0.010 0.000 1.137 72 T CB -0.588 68.276 68.868 -0.007 0.000 0.879 72 T HN -0.045 nan 8.240 nan 0.000 0.467 73 V N 1.399 121.306 119.914 -0.012 0.000 2.358 73 V HA -0.057 4.064 4.120 0.001 0.000 0.246 73 V C 2.648 178.729 176.094 -0.021 0.000 1.047 73 V CA 1.441 63.732 62.300 -0.014 0.000 1.035 73 V CB -0.626 31.190 31.823 -0.012 0.000 0.658 73 V HN 0.472 nan 8.190 nan 0.000 0.452 74 I N 0.183 120.740 120.570 -0.022 0.000 2.127 74 I HA -0.279 3.892 4.170 0.001 0.000 0.241 74 I C 2.342 178.440 176.117 -0.031 0.000 1.075 74 I CA 1.878 63.160 61.300 -0.031 0.000 1.334 74 I CB -0.563 37.418 38.000 -0.031 0.000 1.040 74 I HN 0.320 nan 8.210 nan 0.000 0.405 75 D N 0.721 121.106 120.400 -0.024 0.000 2.133 75 D HA -0.231 4.410 4.640 0.001 0.000 0.195 75 D C 2.110 178.397 176.300 -0.022 0.000 0.997 75 D CA 1.384 55.371 54.000 -0.021 0.000 0.840 75 D CB -0.249 40.542 40.800 -0.016 0.000 0.947 75 D HN 0.153 nan 8.370 nan 0.000 0.452 76 K N 0.247 120.635 120.400 -0.021 0.000 2.026 76 K HA -0.015 4.305 4.320 0.001 0.000 0.208 76 K C 2.185 178.769 176.600 -0.027 0.000 1.048 76 K CA 0.601 56.876 56.287 -0.020 0.000 0.929 76 K CB -0.290 32.200 32.500 -0.017 0.000 0.713 76 K HN 0.129 nan 8.250 nan 0.000 0.439 77 I N -0.216 120.335 120.570 -0.033 0.000 2.142 77 I HA -0.299 3.871 4.170 0.001 0.000 0.240 77 I C 2.006 178.093 176.117 -0.049 0.000 1.078 77 I CA 1.009 62.283 61.300 -0.044 0.000 1.343 77 I CB -0.340 37.630 38.000 -0.049 0.000 1.046 77 I HN -0.052 nan 8.210 nan 0.000 0.405 78 V N 1.230 121.116 119.914 -0.046 0.000 2.252 78 V HA -0.365 3.756 4.120 0.001 0.000 0.249 78 V C 2.740 178.813 176.094 -0.035 0.000 1.056 78 V CA 2.265 64.538 62.300 -0.045 0.000 1.022 78 V CB -1.115 30.684 31.823 -0.041 0.000 0.641 78 V HN 0.539 nan 8.190 nan 0.000 0.445 79 A N -0.412 122.391 122.820 -0.027 0.000 1.933 79 A HA -0.077 4.244 4.320 0.001 0.000 0.218 79 A C 2.337 179.909 177.584 -0.020 0.000 1.175 79 A CA 2.118 54.144 52.037 -0.018 0.000 0.628 79 A CB -0.643 18.349 19.000 -0.013 0.000 0.814 79 A HN 0.606 nan 8.150 nan 0.000 0.444 80 A N -0.874 121.929 122.820 -0.030 0.000 1.970 80 A HA 0.404 4.725 4.320 0.001 0.000 0.216 80 A C 2.241 179.789 177.584 -0.060 0.000 1.170 80 A CA 1.522 53.538 52.037 -0.035 0.000 0.645 80 A CB -0.504 18.473 19.000 -0.038 0.000 0.816 80 A HN 0.977 nan 8.150 nan 0.000 0.447 81 A N -0.856 121.921 122.820 -0.072 0.000 2.169 81 A HA 0.244 4.565 4.320 0.001 0.000 0.210 81 A C 1.344 178.879 177.584 -0.082 0.000 1.168 81 A CA -0.001 51.970 52.037 -0.110 0.000 0.813 81 A CB -0.190 18.744 19.000 -0.109 0.000 0.861 81 A HN 0.436 nan 8.150 nan 0.000 0.481 82 R N 0.899 121.375 120.500 -0.040 0.000 2.442 82 R HA 0.217 4.558 4.340 0.001 0.000 0.291 82 R C 0.945 177.258 176.300 0.022 0.000 1.069 82 R CA 1.004 57.096 56.100 -0.012 0.000 1.022 82 R CB 0.499 30.794 30.300 -0.008 0.000 0.976 82 R HN 0.294 nan 8.270 nan 0.000 0.443 83 T N 0.243 114.825 114.554 0.046 0.000 2.969 83 T HA 0.217 4.568 4.350 0.001 0.000 0.250 83 T C 1.281 176.016 174.700 0.058 0.000 1.021 83 T CA 0.472 62.621 62.100 0.082 0.000 1.003 83 T CB 0.493 69.444 68.868 0.139 0.000 1.040 83 T HN 0.795 nan 8.240 nan 0.000 0.492 84 G N 1.293 110.118 108.800 0.041 0.000 2.225 84 G HA2 -0.199 3.761 3.960 0.001 0.000 0.254 84 G HA3 -0.199 3.761 3.960 0.001 0.000 0.254 84 G C -0.113 174.810 174.900 0.038 0.000 0.988 84 G CA 0.099 45.219 45.100 0.033 0.000 0.625 84 G HN 0.603 nan 8.290 nan 0.000 0.527 85 E N 0.264 120.496 120.200 0.053 0.000 2.313 85 E HA 0.505 4.856 4.350 0.001 0.000 0.272 85 E C 1.004 177.639 176.600 0.060 0.000 1.038 85 E CA -0.811 55.624 56.400 0.059 0.000 0.863 85 E CB 1.083 30.829 29.700 0.076 0.000 1.060 85 E HN 0.409 nan 8.360 nan 0.000 0.402 86 I N 1.096 121.701 120.570 0.058 0.000 2.826 86 I HA -0.041 4.130 4.170 0.001 0.000 0.295 86 I C 1.416 177.580 176.117 0.078 0.000 1.213 86 I CA 1.651 62.987 61.300 0.060 0.000 1.436 86 I CB 0.112 38.148 38.000 0.060 0.000 1.348 86 I HN 0.820 nan 8.210 nan 0.000 0.570 87 G N 3.809 112.650 108.800 0.068 0.000 2.175 87 G HA2 -0.205 3.756 3.960 0.001 0.000 0.182 87 G HA3 -0.205 3.756 3.960 0.001 0.000 0.182 87 G C 0.581 175.515 174.900 0.058 0.000 1.003 87 G CA -0.004 45.142 45.100 0.077 0.000 0.666 87 G HN 0.607 nan 8.290 nan 0.000 0.506 88 D N 0.678 121.100 120.400 0.035 0.000 2.218 88 D HA 0.360 5.000 4.640 0.001 0.000 0.204 88 D C 1.838 178.123 176.300 -0.024 0.000 0.976 88 D CA 2.688 56.692 54.000 0.007 0.000 0.853 88 D CB -0.034 40.766 40.800 -0.000 0.000 0.939 88 D HN 1.672 nan 8.370 nan 0.000 0.481 89 G N -0.762 108.022 108.800 -0.027 0.000 2.466 89 G HA2 -0.119 3.841 3.960 0.001 0.000 0.316 89 G HA3 -0.119 3.841 3.960 0.001 0.000 0.316 89 G C -0.832 174.001 174.900 -0.112 0.000 1.270 89 G CA -0.649 44.418 45.100 -0.055 0.000 0.982 89 G HN 0.106 nan 8.290 nan 0.000 0.506 90 K N -0.908 119.381 120.400 -0.185 0.000 2.512 90 K HA 0.685 5.005 4.320 0.001 0.000 0.263 90 K C -0.977 175.331 176.600 -0.486 0.000 0.966 90 K CA -0.847 55.219 56.287 -0.368 0.000 0.851 90 K CB 2.428 34.619 32.500 -0.514 0.000 1.395 90 K HN 0.509 nan 8.250 nan 0.000 0.440 91 I N 1.817 122.042 120.570 -0.574 0.000 2.509 91 I HA 0.438 4.608 4.170 0.001 0.000 0.293 91 I C -1.033 174.704 176.117 -0.632 0.000 1.020 91 I CA -0.773 60.250 61.300 -0.462 0.000 1.088 91 I CB 1.189 39.058 38.000 -0.217 0.000 1.267 91 I HN 0.372 nan 8.210 nan 0.000 0.430 92 F N 4.697 124.636 119.950 -0.019 0.000 2.520 92 F HA 0.623 5.150 4.527 0.001 0.000 0.322 92 F C -0.269 175.522 175.800 -0.016 0.000 1.103 92 F CA -1.092 56.897 58.000 -0.018 0.000 0.926 92 F CB 1.976 40.964 39.000 -0.020 0.000 1.154 92 F HN -0.029 nan 8.300 nan 0.000 0.453 93 V N 2.383 122.395 119.914 0.165 0.000 2.448 93 V HA 0.663 4.784 4.120 0.001 0.000 0.295 93 V C -0.553 175.588 176.094 0.077 0.000 1.025 93 V CA -0.586 61.766 62.300 0.088 0.000 0.859 93 V CB 1.639 33.490 31.823 0.047 0.000 0.988 93 V HN 0.851 nan 8.190 nan 0.000 0.431 94 S N 5.387 121.119 115.700 0.053 0.000 2.595 94 S HA 0.776 5.246 4.470 0.001 0.000 0.281 94 S C -3.192 171.419 174.600 0.018 0.000 1.117 94 S CA -1.735 56.483 58.200 0.030 0.000 0.873 94 S CB 2.618 65.829 63.200 0.018 0.000 1.108 94 S HN 0.482 nan 8.310 nan 0.000 0.477 95 P HA 0.360 nan 4.420 nan 0.000 0.275 95 P C -1.027 176.275 177.300 0.003 0.000 1.227 95 P CA -0.373 62.731 63.100 0.006 0.000 0.781 95 P CB 0.762 32.464 31.700 0.003 0.000 0.906 96 V N 3.342 123.258 119.914 0.003 0.000 2.487 96 V HA 0.140 4.260 4.120 0.001 0.000 0.298 96 V C 0.815 176.909 176.094 0.000 0.000 1.028 96 V CA -0.195 62.105 62.300 0.001 0.000 0.860 96 V CB 1.689 33.513 31.823 0.003 0.000 0.991 96 V HN 0.473 nan 8.190 nan 0.000 0.427 97 D N 2.260 122.660 120.400 -0.001 0.000 2.183 97 D HA 0.047 4.688 4.640 0.001 0.000 0.205 97 D C 0.660 176.959 176.300 -0.001 0.000 0.962 97 D CA 1.018 55.017 54.000 -0.001 0.000 0.849 97 D CB 0.665 41.464 40.800 -0.002 0.000 0.978 97 D HN 0.595 nan 8.370 nan 0.000 0.488 98 Q N -1.010 118.789 119.800 -0.001 0.000 2.472 98 Q HA 0.349 4.690 4.340 0.001 0.000 0.281 98 Q C -1.692 174.307 176.000 -0.001 0.000 0.997 98 Q CA -0.391 55.411 55.803 -0.001 0.000 0.828 98 Q CB 2.282 31.019 28.738 -0.002 0.000 1.443 98 Q HN -0.141 nan 8.270 nan 0.000 0.390 99 T N 2.982 117.535 114.554 -0.001 0.000 2.916 99 T HA 0.625 4.975 4.350 0.001 0.000 0.298 99 T C -1.165 173.534 174.700 -0.001 0.000 1.031 99 T CA -0.449 61.650 62.100 -0.001 0.000 0.993 99 T CB 0.700 69.568 68.868 -0.000 0.000 1.045 99 T HN 0.369 nan 8.240 nan 0.000 0.454 100 I N 2.822 123.391 120.570 -0.001 0.000 2.478 100 I HA 0.436 4.606 4.170 0.001 0.000 0.287 100 I C 0.069 176.185 176.117 -0.001 0.000 1.042 100 I CA -0.894 60.406 61.300 -0.001 0.000 1.067 100 I CB 1.878 39.877 38.000 -0.002 0.000 1.233 100 I HN 0.463 nan 8.210 nan 0.000 0.431 101 R N 4.828 125.327 120.500 -0.001 0.000 2.347 101 R HA 0.394 4.735 4.340 0.001 0.000 0.304 101 R C 1.048 177.347 176.300 -0.001 0.000 1.072 101 R CA -0.322 55.777 56.100 -0.001 0.000 0.980 101 R CB 1.642 31.941 30.300 -0.001 0.000 0.986 101 R HN 0.618 nan 8.270 nan 0.000 0.448 102 I N 3.147 123.716 120.570 -0.001 0.000 2.315 102 I HA -0.302 3.869 4.170 0.001 0.000 0.248 102 I C 2.472 178.589 176.117 -0.001 0.000 1.117 102 I CA 1.534 62.834 61.300 -0.001 0.000 1.404 102 I CB -0.123 37.876 38.000 -0.001 0.000 1.071 102 I HN 0.603 nan 8.210 nan 0.000 0.419 103 R N 0.460 120.960 120.500 -0.001 0.000 2.153 103 R HA -0.046 4.295 4.340 0.001 0.000 0.218 103 R C 1.883 178.183 176.300 -0.001 0.000 1.072 103 R CA 1.613 57.712 56.100 -0.001 0.000 0.990 103 R CB -0.765 29.534 30.300 -0.001 0.000 0.889 103 R HN 0.362 nan 8.270 nan 0.000 0.452 104 T N -4.498 110.056 114.554 -0.001 0.000 3.000 104 T HA 0.319 4.670 4.350 0.001 0.000 0.248 104 T C 1.575 176.275 174.700 -0.001 0.000 1.034 104 T CA 0.343 62.443 62.100 -0.001 0.000 1.060 104 T CB 0.628 69.495 68.868 -0.001 0.000 0.983 104 T HN 0.423 nan 8.240 nan 0.000 0.482 105 G N 1.514 110.313 108.800 -0.001 0.000 2.176 105 G HA2 -0.260 3.700 3.960 0.001 0.000 0.253 105 G HA3 -0.260 3.700 3.960 0.001 0.000 0.253 105 G C -0.115 174.784 174.900 -0.001 0.000 0.979 105 G CA 0.198 45.297 45.100 -0.001 0.000 0.641 105 G HN 0.793 nan 8.290 nan 0.000 0.530 106 E N 1.473 121.673 120.200 -0.001 0.000 2.383 106 E HA 0.199 4.550 4.350 0.001 0.000 0.257 106 E C 0.236 176.835 176.600 -0.001 0.000 1.079 106 E CA 0.238 56.637 56.400 -0.001 0.000 0.934 106 E CB 0.096 29.795 29.700 -0.001 0.000 0.978 106 E HN 0.431 nan 8.360 nan 0.000 0.462 107 K N 4.104 124.504 120.400 -0.001 0.000 2.183 107 K HA 0.254 4.575 4.320 0.001 0.000 0.274 107 K C -0.584 176.016 176.600 -0.001 0.000 1.009 107 K CA -0.535 55.752 56.287 -0.001 0.000 0.888 107 K CB 0.976 33.476 32.500 -0.001 0.000 1.078 107 K HN 0.373 nan 8.250 nan 0.000 0.459 108 N N 1.251 119.951 118.700 -0.001 0.000 2.609 108 N HA 0.187 4.927 4.740 0.001 0.000 0.234 108 N C -0.957 174.553 175.510 -0.001 0.000 1.001 108 N CA -0.199 52.850 53.050 -0.001 0.000 0.926 108 N CB 1.220 39.706 38.487 -0.000 0.000 1.130 108 N HN 0.638 nan 8.380 nan 0.000 0.510 109 A N 1.976 124.795 122.820 -0.001 0.000 3.213 109 A HA 0.317 4.637 4.320 0.001 0.000 0.308 109 A C 0.441 178.025 177.584 -0.000 0.000 1.177 109 A CA -0.426 51.611 52.037 -0.001 0.000 1.010 109 A CB -0.876 18.123 19.000 -0.001 0.000 1.092 109 A HN 0.709 nan 8.150 nan 0.000 0.583 110 D N 1.083 121.483 120.400 -0.000 0.000 4.265 110 D HA 0.455 5.096 4.640 0.001 0.000 0.234 110 D C 0.920 177.220 176.300 -0.000 0.000 1.386 110 D CA 1.277 55.277 54.000 -0.000 0.000 0.885 110 D CB -1.104 39.697 40.800 0.000 0.000 1.239 110 D HN 2.364 nan 8.370 nan 0.000 0.681 111 A N 0.000 122.820 122.820 -0.000 0.000 2.254 111 A HA 0.000 4.320 4.320 0.001 0.000 0.244 111 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 111 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486