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 1d5d_1_B DATA FIRST_RESID 24 DATA SEQUENCE NYcNQMMKSR NLTKDRcKPV NTFVHESLAD VQAVcSQKNV AcKNGQTNcY DATA SEQUENCE QSYSTMSITD cRETGSSKYP NcAYKTTQAN KHIIVAcEGN PYVPVHFDAS DATA SEQUENCE V 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.566 175.510 0.093 0.000 1.280 24 N CA 0.000 53.102 53.050 0.088 0.000 0.885 24 N CB 0.000 38.543 38.487 0.093 0.000 1.341 25 Y N 6.194 126.490 120.300 -0.007 0.000 2.102 25 Y HA -0.452 nan 4.550 nan 0.000 0.280 25 Y C 0.868 176.732 175.900 -0.061 0.000 1.178 25 Y CA 3.719 61.791 58.100 -0.046 0.000 1.146 25 Y CB 0.259 38.690 38.460 -0.048 0.000 0.968 25 Y HN 0.332 8.750 8.280 0.232 0.000 0.504 26 c N -1.994 116.648 118.600 0.070 0.000 2.429 26 c HA -0.456 nan 4.570 nan 0.000 0.277 26 c C 2.172 176.179 174.090 -0.138 0.000 1.262 26 c CA 3.822 60.132 56.329 -0.031 0.000 1.733 26 c CB -1.800 40.796 42.510 0.143 0.000 2.010 26 c HN -0.015 8.475 8.230 0.253 -0.108 0.483 27 N N -0.335 118.376 118.700 0.019 0.000 2.166 27 N HA -0.254 nan 4.740 nan 0.000 0.186 27 N C 2.291 177.773 175.510 -0.046 0.000 1.019 27 N CA 2.990 56.082 53.050 0.071 0.000 0.856 27 N CB -0.479 38.086 38.487 0.129 0.000 0.993 27 N HN -0.318 8.370 8.380 0.083 -0.258 0.426 28 Q N 0.604 120.335 119.800 -0.116 0.000 2.096 28 Q HA -0.137 nan 4.340 nan 0.000 0.197 28 Q C 2.358 178.214 176.000 -0.239 0.000 0.964 28 Q CA 2.832 58.545 55.803 -0.150 0.000 0.838 28 Q CB -0.249 28.405 28.738 -0.140 0.000 0.906 28 Q HN -0.239 7.953 8.270 -0.113 0.010 0.444 29 M N 0.667 120.002 119.600 -0.442 0.000 2.175 29 M HA -0.163 nan 4.480 nan 0.000 0.264 29 M C 2.409 178.576 176.300 -0.221 0.000 1.063 29 M CA 1.840 56.814 55.300 -0.543 0.000 1.119 29 M CB -0.543 31.302 32.600 -1.260 0.000 1.377 29 M HN 0.277 8.242 8.290 -0.543 0.000 0.415 30 M N -1.538 117.977 119.600 -0.142 0.000 2.175 30 M HA -0.340 nan 4.480 nan 0.000 0.264 30 M C 1.919 178.199 176.300 -0.034 0.000 1.063 30 M CA 3.262 58.531 55.300 -0.051 0.000 1.119 30 M CB -1.294 31.160 32.600 -0.242 0.000 1.377 30 M HN -0.172 7.981 8.290 -0.228 0.000 0.415 31 K N 0.288 120.659 120.400 -0.049 0.000 2.007 31 K HA -0.201 nan 4.320 nan 0.000 0.206 31 K C 2.994 179.577 176.600 -0.028 0.000 1.047 31 K CA 2.490 58.766 56.287 -0.018 0.000 0.937 31 K CB -0.670 31.818 32.500 -0.019 0.000 0.718 31 K HN -0.605 7.497 8.250 -0.084 0.099 0.438 32 S N 0.850 116.512 115.700 -0.062 0.000 2.387 32 S HA -0.267 nan 4.470 nan 0.000 0.230 32 S C 2.046 176.624 174.600 -0.037 0.000 1.035 32 S CA 3.695 61.859 58.200 -0.061 0.000 1.014 32 S CB 0.001 63.139 63.200 -0.104 0.000 0.836 32 S HN 0.263 8.408 8.310 -0.093 0.110 0.466 33 R N -1.451 119.035 120.500 -0.023 0.000 2.335 33 R HA 0.026 nan 4.340 nan 0.000 0.223 33 R C -0.614 175.693 176.300 0.012 0.000 0.940 33 R CA -1.653 54.454 56.100 0.012 0.000 1.086 33 R CB -1.040 29.306 30.300 0.076 0.000 1.073 33 R HN -0.453 7.780 8.270 -0.032 0.017 0.504 34 N N -1.944 116.760 118.700 0.007 0.000 2.758 34 N HA -0.374 nan 4.740 nan 0.000 0.248 34 N C -0.411 175.108 175.510 0.014 0.000 1.076 34 N CA 0.892 53.949 53.050 0.012 0.000 0.696 34 N CB -0.462 38.029 38.487 0.007 0.000 0.979 34 N HN -0.318 7.870 8.380 -0.000 0.193 0.550 35 L N -3.627 117.605 121.223 0.015 0.000 2.388 35 L HA 0.182 nan 4.340 nan 0.000 0.209 35 L C 0.350 177.246 176.870 0.042 0.000 1.061 35 L CA 2.160 57.006 54.840 0.009 0.000 0.834 35 L CB 1.151 43.197 42.059 -0.022 0.000 1.029 35 L HN 0.189 8.428 8.230 0.015 0.000 0.473 36 T N -6.602 107.989 114.554 0.063 0.000 3.355 36 T HA 0.263 nan 4.350 nan 0.000 0.276 36 T C 0.666 175.449 174.700 0.137 0.000 1.003 36 T CA -0.376 61.800 62.100 0.127 0.000 0.943 36 T CB -0.072 68.902 68.868 0.176 0.000 1.158 36 T HN -0.346 7.919 8.240 0.041 0.000 0.513 37 K N 1.528 121.992 120.400 0.107 0.000 2.314 37 K HA -0.077 nan 4.320 nan 0.000 0.198 37 K C -0.526 176.182 176.600 0.179 0.000 1.045 37 K CA 2.529 58.881 56.287 0.109 0.000 0.988 37 K CB 0.219 32.756 32.500 0.062 0.000 0.783 37 K HN 0.184 8.424 8.250 0.081 0.059 0.484 38 D N -5.652 114.851 120.400 0.172 0.000 2.582 38 D HA 0.028 nan 4.640 nan 0.000 0.246 38 D C -1.232 175.061 176.300 -0.011 0.000 1.334 38 D CA -0.403 53.680 54.000 0.138 0.000 0.805 38 D CB 0.199 41.021 40.800 0.037 0.000 1.087 38 D HN -0.056 8.363 8.370 0.128 0.028 0.499 39 R N -3.278 117.310 120.500 0.147 0.000 2.993 39 R HA 0.030 nan 4.340 nan 0.000 0.288 39 R C -2.756 173.689 176.300 0.242 0.000 0.982 39 R CA -0.590 55.530 56.100 0.033 0.000 0.832 39 R CB 1.097 31.365 30.300 -0.054 0.000 1.340 39 R HN -0.752 7.694 8.270 0.295 0.000 0.516 40 c N 0.774 119.497 118.600 0.205 0.000 2.298 40 c HA 0.304 nan 4.570 nan 0.000 0.323 40 c C -0.573 173.616 174.090 0.166 0.000 1.284 40 c CA -1.261 55.197 56.329 0.215 0.000 1.577 40 c CB 0.664 43.273 42.510 0.163 0.000 2.249 40 c HN 0.244 8.552 8.230 0.130 0.000 0.497 41 K N 5.787 126.321 120.400 0.223 0.000 2.227 41 K HA 0.396 nan 4.320 nan 0.000 0.280 41 K C -1.383 175.357 176.600 0.233 0.000 1.041 41 K CA -2.937 53.448 56.287 0.163 0.000 0.905 41 K CB 1.408 33.968 32.500 0.100 0.000 1.068 41 K HN -0.033 8.396 8.250 0.299 0.000 0.470 42 P HA -0.221 nan 4.420 nan 0.000 0.215 42 P C -1.493 175.916 177.300 0.182 0.000 1.157 42 P CA 2.072 65.246 63.100 0.125 0.000 0.874 42 P CB -0.054 31.686 31.700 0.067 0.000 0.790 43 V N -10.472 109.520 119.914 0.130 0.000 3.087 43 V HA 0.544 nan 4.120 nan 0.000 0.306 43 V C -2.360 173.728 176.094 -0.011 0.000 1.187 43 V CA -2.615 59.742 62.300 0.095 0.000 0.999 43 V CB 3.847 35.710 31.823 0.066 0.000 1.049 43 V HN -0.760 7.485 8.190 0.091 0.000 0.431 44 N N -0.299 118.345 118.700 -0.094 0.000 2.598 44 N HA 0.267 nan 4.740 nan 0.000 0.263 44 N C -2.694 172.597 175.510 -0.365 0.000 1.254 44 N CA 0.639 53.521 53.050 -0.280 0.000 0.863 44 N CB 4.109 42.355 38.487 -0.402 0.000 1.586 44 N HN 0.397 8.751 8.380 -0.043 0.000 0.491 45 T N 4.002 118.216 114.554 -0.567 0.000 2.848 45 T HA 0.532 nan 4.350 nan 0.000 0.285 45 T C -1.186 173.056 174.700 -0.764 0.000 0.995 45 T CA -0.320 61.445 62.100 -0.558 0.000 0.970 45 T CB 1.098 69.625 68.868 -0.569 0.000 0.976 45 T HN -0.103 7.757 8.240 -0.633 0.000 0.441 46 F N 6.659 126.443 119.950 -0.278 0.000 2.436 46 F HA 0.266 nan 4.527 nan 0.000 0.340 46 F C -1.101 174.443 175.800 -0.426 0.000 1.113 46 F CA -1.121 56.696 58.000 -0.304 0.000 1.022 46 F CB 2.699 41.603 39.000 -0.161 0.000 1.128 46 F HN 0.328 8.592 8.300 -0.059 0.000 0.466 47 V N 3.175 122.977 119.914 -0.187 0.000 2.394 47 V HA 0.255 nan 4.120 nan 0.000 0.282 47 V C 0.464 176.426 176.094 -0.220 0.000 1.031 47 V CA -1.052 61.149 62.300 -0.164 0.000 0.881 47 V CB 0.268 32.084 31.823 -0.010 0.000 0.982 47 V HN 0.483 8.606 8.190 -0.111 0.000 0.451 48 H N 8.312 127.420 119.070 0.063 0.000 2.557 48 H HA 0.265 nan 4.556 nan 0.000 0.236 48 H C -0.654 174.690 175.328 0.027 0.000 1.676 48 H CA -0.959 55.110 56.048 0.034 0.000 1.197 48 H CB -1.954 27.804 29.762 -0.007 0.000 1.604 48 H HN 0.409 8.655 8.280 -0.056 0.000 0.509 49 E N -1.023 119.234 120.200 0.094 0.000 2.423 49 E HA 0.291 nan 4.350 nan 0.000 0.269 49 E C -1.025 175.607 176.600 0.055 0.000 0.948 49 E CA -1.441 55.001 56.400 0.071 0.000 0.802 49 E CB 3.231 32.967 29.700 0.060 0.000 1.339 49 E HN -0.597 7.732 8.360 0.061 0.068 0.445 50 S N 0.566 116.292 115.700 0.044 0.000 2.576 50 S HA 0.088 nan 4.470 nan 0.000 0.276 50 S C 1.192 175.810 174.600 0.030 0.000 1.339 50 S CA -0.509 57.712 58.200 0.035 0.000 1.039 50 S CB 1.081 64.298 63.200 0.029 0.000 0.902 50 S HN 0.588 8.923 8.310 0.042 0.000 0.516 51 L N 2.356 123.594 121.223 0.025 0.000 2.013 51 L HA -0.355 nan 4.340 nan 0.000 0.212 51 L C 1.736 178.616 176.870 0.015 0.000 1.073 51 L CA 2.950 57.801 54.840 0.019 0.000 0.753 51 L CB -0.785 41.282 42.059 0.015 0.000 0.890 51 L HN 0.598 8.843 8.230 0.025 0.000 0.432 52 A N -3.232 119.597 122.820 0.015 0.000 1.972 52 A HA -0.261 nan 4.320 nan 0.000 0.219 52 A C 2.157 179.750 177.584 0.014 0.000 1.169 52 A CA 2.964 55.009 52.037 0.012 0.000 0.635 52 A CB -1.102 17.906 19.000 0.013 0.000 0.810 52 A HN 0.262 8.422 8.150 0.016 0.000 0.446 53 D N -1.839 118.573 120.400 0.020 0.000 2.224 53 D HA -0.154 nan 4.640 nan 0.000 0.205 53 D C 1.462 177.775 176.300 0.021 0.000 0.965 53 D CA 2.693 56.708 54.000 0.024 0.000 0.852 53 D CB 0.012 40.831 40.800 0.031 0.000 0.947 53 D HN -0.547 7.724 8.370 0.023 0.113 0.494 54 V N -1.465 118.462 119.914 0.022 0.000 2.446 54 V HA -0.133 nan 4.120 nan 0.000 0.244 54 V C 2.401 178.495 176.094 0.001 0.000 1.039 54 V CA 3.224 65.538 62.300 0.024 0.000 1.045 54 V CB -0.040 31.807 31.823 0.040 0.000 0.681 54 V HN -0.525 7.556 8.190 0.023 0.123 0.459 55 Q N -0.059 119.738 119.800 -0.005 0.000 2.170 55 Q HA -0.328 nan 4.340 nan 0.000 0.203 55 Q C 2.358 178.335 176.000 -0.038 0.000 0.976 55 Q CA 3.137 58.925 55.803 -0.025 0.000 0.858 55 Q CB -0.288 28.441 28.738 -0.015 0.000 0.907 55 Q HN 0.123 8.395 8.270 0.003 0.000 0.433 56 A N -0.724 122.082 122.820 -0.023 0.000 2.076 56 A HA -0.160 nan 4.320 nan 0.000 0.220 56 A C 1.855 179.400 177.584 -0.065 0.000 1.160 56 A CA 2.618 54.639 52.037 -0.028 0.000 0.653 56 A CB -0.637 18.363 19.000 0.000 0.000 0.801 56 A HN -0.274 7.852 8.150 -0.009 0.018 0.455 57 V N -1.521 118.351 119.914 -0.071 0.000 2.720 57 V HA -0.321 nan 4.120 nan 0.000 0.256 57 V C 1.593 177.582 176.094 -0.175 0.000 1.082 57 V CA 3.120 65.359 62.300 -0.103 0.000 1.101 57 V CB -1.157 30.634 31.823 -0.053 0.000 0.693 57 V HN -0.384 7.603 8.190 -0.047 0.175 0.479 58 c N -2.295 116.169 118.600 -0.227 0.000 2.485 58 c HA -0.187 nan 4.570 nan 0.000 0.283 58 c C 0.176 173.878 174.090 -0.646 0.000 1.478 58 c CA 1.752 57.798 56.329 -0.471 0.000 1.741 58 c CB -2.304 40.041 42.510 -0.275 0.000 1.675 58 c HN -0.422 7.677 8.230 -0.152 0.040 0.573 59 S N -4.637 110.853 115.700 -0.349 0.000 2.855 59 S HA 0.212 nan 4.470 nan 0.000 0.249 59 S C -0.074 174.469 174.600 -0.096 0.000 1.033 59 S CA -0.677 57.394 58.200 -0.215 0.000 1.038 59 S CB 1.034 64.181 63.200 -0.088 0.000 0.960 59 S HN -0.526 7.555 8.310 -0.239 0.084 0.548 60 Q N 1.304 121.014 119.800 -0.150 0.000 3.065 60 Q HA 0.175 nan 4.340 nan 0.000 0.207 60 Q C -0.465 175.507 176.000 -0.046 0.000 1.165 60 Q CA -0.234 55.387 55.803 -0.304 0.000 0.371 60 Q CB 1.231 29.529 28.738 -0.732 0.000 5.665 60 Q HN -0.434 7.560 8.270 -0.207 0.152 0.313 61 K N 1.174 121.473 120.400 -0.169 0.000 2.315 61 K HA -0.043 nan 4.320 nan 0.000 0.291 61 K C -1.043 175.588 176.600 0.052 0.000 1.074 61 K CA -1.260 55.054 56.287 0.046 0.000 0.936 61 K CB -0.356 32.166 32.500 0.037 0.000 1.049 61 K HN -0.339 7.626 8.250 -0.475 0.000 0.471 62 N N 5.065 123.775 118.700 0.017 0.000 2.497 62 N HA 0.131 nan 4.740 nan 0.000 0.268 62 N C -0.989 174.373 175.510 -0.247 0.000 1.171 62 N CA 0.742 53.583 53.050 -0.349 0.000 0.948 62 N CB 0.884 39.218 38.487 -0.256 0.000 1.069 62 N HN 0.020 8.463 8.380 0.106 0.000 0.460 63 V N 0.714 120.437 119.914 -0.318 0.000 3.206 63 V HA 0.469 nan 4.120 nan 0.000 0.305 63 V C -2.413 173.565 176.094 -0.195 0.000 1.257 63 V CA -2.432 59.755 62.300 -0.189 0.000 1.057 63 V CB 4.350 36.090 31.823 -0.138 0.000 1.075 63 V HN 0.657 8.434 8.190 -0.492 0.118 0.443 64 A N -0.664 122.078 122.820 -0.130 0.000 2.340 64 A HA 0.540 nan 4.320 nan 0.000 0.268 64 A C -0.136 177.386 177.584 -0.103 0.000 1.100 64 A CA -0.806 51.166 52.037 -0.109 0.000 0.803 64 A CB 0.760 19.713 19.000 -0.078 0.000 1.043 64 A HN 0.154 8.240 8.150 -0.107 0.000 0.488 65 c N 1.560 120.104 118.600 -0.094 0.000 2.500 65 c HA 0.180 nan 4.570 nan 0.000 0.367 65 c C 1.764 175.811 174.090 -0.072 0.000 1.283 65 c CA -0.926 55.350 56.329 -0.087 0.000 2.456 65 c CB 1.253 43.713 42.510 -0.084 0.000 2.457 65 c HN 0.846 8.902 8.230 -0.090 0.120 0.632 66 K N 2.648 123.007 120.400 -0.069 0.000 2.160 66 K HA -0.421 nan 4.320 nan 0.000 0.206 66 K C 0.712 177.282 176.600 -0.050 0.000 1.047 66 K CA 3.036 59.290 56.287 -0.055 0.000 0.930 66 K CB -0.244 32.226 32.500 -0.050 0.000 0.720 66 K HN 0.612 9.139 8.250 -0.076 -0.322 0.450 67 N N -4.023 114.643 118.700 -0.057 0.000 2.434 67 N HA -0.031 nan 4.740 nan 0.000 0.196 67 N C 0.596 176.080 175.510 -0.044 0.000 1.183 67 N CA -0.541 52.479 53.050 -0.050 0.000 0.849 67 N CB -1.085 37.366 38.487 -0.059 0.000 0.992 67 N HN -0.490 7.827 8.380 -0.067 0.024 0.460 68 G N -1.765 107.007 108.800 -0.046 0.000 2.363 68 G HA2 -0.494 nan 3.960 nan 0.000 0.238 68 G HA3 -0.494 nan 3.960 nan 0.000 0.238 68 G C -0.099 174.774 174.900 -0.045 0.000 1.062 68 G CA 0.102 45.177 45.100 -0.042 0.000 0.629 68 G HN 0.216 8.258 8.290 -0.051 0.218 0.514 69 Q N 1.421 121.195 119.800 -0.045 0.000 2.354 69 Q HA -0.095 nan 4.340 nan 0.000 0.310 69 Q C 0.208 176.174 176.000 -0.055 0.000 1.104 69 Q CA 1.174 56.953 55.803 -0.040 0.000 0.968 69 Q CB 0.740 29.457 28.738 -0.035 0.000 1.251 69 Q HN -0.292 8.088 8.270 -0.046 -0.137 0.411 70 T N -1.266 113.258 114.554 -0.050 0.000 3.243 70 T HA 0.177 nan 4.350 nan 0.000 0.264 70 T C -0.352 174.282 174.700 -0.109 0.000 1.000 70 T CA -0.821 61.227 62.100 -0.087 0.000 0.901 70 T CB -1.104 67.720 68.868 -0.073 0.000 1.083 70 T HN 0.350 8.573 8.240 -0.029 0.000 0.559 71 N N -0.768 117.902 118.700 -0.049 0.000 2.378 71 N HA 0.062 nan 4.740 nan 0.000 0.243 71 N C -1.417 174.073 175.510 -0.033 0.000 1.137 71 N CA -1.397 51.680 53.050 0.045 0.000 0.862 71 N CB -0.655 37.929 38.487 0.162 0.000 1.116 71 N HN -0.092 8.209 8.380 -0.033 0.060 0.499 72 c N -1.008 117.432 118.600 -0.268 0.000 2.397 72 c HA 0.771 nan 4.570 nan 0.000 0.343 72 c C -1.710 172.051 174.090 -0.548 0.000 1.188 72 c CA 0.062 56.253 56.329 -0.231 0.000 1.992 72 c CB 2.364 44.776 42.510 -0.163 0.000 2.358 72 c HN -0.592 7.352 8.230 -0.303 0.104 0.518 73 Y N -0.304 119.956 120.300 -0.066 0.000 2.457 73 Y HA 0.339 nan 4.550 nan 0.000 0.343 73 Y C -2.341 173.495 175.900 -0.107 0.000 0.994 73 Y CA -1.278 56.777 58.100 -0.075 0.000 1.031 73 Y CB 4.010 42.432 38.460 -0.062 0.000 1.246 73 Y HN 0.789 9.116 8.280 0.078 0.000 0.449 74 Q N 2.660 122.465 119.800 0.008 0.000 2.256 74 Q HA 0.570 nan 4.340 nan 0.000 0.257 74 Q C -0.871 175.096 176.000 -0.054 0.000 0.936 74 Q CA -2.559 53.227 55.803 -0.029 0.000 0.903 74 Q CB 3.553 32.259 28.738 -0.052 0.000 1.263 74 Q HN 1.067 9.217 8.270 -0.001 0.120 0.440 75 S N 5.835 121.539 115.700 0.007 0.000 2.549 75 S HA -0.047 nan 4.470 nan 0.000 0.283 75 S C 0.283 174.972 174.600 0.148 0.000 1.320 75 S CA 0.564 58.767 58.200 0.005 0.000 1.058 75 S CB 0.470 63.708 63.200 0.063 0.000 0.882 75 S HN 0.118 8.454 8.310 0.042 0.000 0.498 76 Y N 3.892 124.286 120.300 0.156 0.000 2.181 76 Y HA -0.331 nan 4.550 nan 0.000 0.288 76 Y C 0.540 176.581 175.900 0.234 0.000 1.146 76 Y CA 3.086 61.279 58.100 0.155 0.000 1.164 76 Y CB -0.121 38.395 38.460 0.093 0.000 0.982 76 Y HN 0.184 8.679 8.280 -0.143 -0.300 0.515 77 S N -5.553 110.327 115.700 0.299 0.000 2.726 77 S HA 0.301 nan 4.470 nan 0.000 0.308 77 S C -1.099 173.379 174.600 -0.202 0.000 1.115 77 S CA -1.337 56.916 58.200 0.088 0.000 0.965 77 S CB 2.615 65.858 63.200 0.072 0.000 1.145 77 S HN -0.624 7.832 8.310 0.253 0.006 0.532 78 T N -4.329 110.004 114.554 -0.367 0.000 2.882 78 T HA 0.385 nan 4.350 nan 0.000 0.287 78 T C -0.867 173.759 174.700 -0.124 0.000 1.014 78 T CA -1.287 60.587 62.100 -0.376 0.000 1.049 78 T CB 0.655 69.339 68.868 -0.306 0.000 1.001 78 T HN 0.039 8.129 8.240 -0.250 0.000 0.525 79 M N 0.654 120.218 119.600 -0.061 0.000 2.619 79 M HA 0.289 nan 4.480 nan 0.000 0.297 79 M C -1.600 174.725 176.300 0.041 0.000 1.229 79 M CA -1.052 54.255 55.300 0.011 0.000 0.860 79 M CB 5.228 37.854 32.600 0.043 0.000 1.741 79 M HN 0.543 8.737 8.290 -0.072 0.053 0.462 80 S N 1.417 117.160 115.700 0.071 0.000 2.481 80 S HA 0.486 nan 4.470 nan 0.000 0.276 80 S C -1.188 173.530 174.600 0.197 0.000 1.247 80 S CA 0.323 58.592 58.200 0.114 0.000 1.053 80 S CB 0.229 63.493 63.200 0.108 0.000 0.925 80 S HN 0.095 8.736 8.310 0.069 -0.289 0.491 81 I N 4.030 124.712 120.570 0.186 0.000 3.074 81 I HA 0.979 nan 4.170 nan 0.000 0.310 81 I C -2.629 173.603 176.117 0.191 0.000 1.153 81 I CA -1.999 59.398 61.300 0.161 0.000 0.993 81 I CB 4.282 42.339 38.000 0.094 0.000 1.237 81 I HN 0.907 9.092 8.210 0.136 0.107 0.443 82 T N 4.858 119.518 114.554 0.177 0.000 2.847 82 T HA 0.429 nan 4.350 nan 0.000 0.291 82 T C -2.344 172.464 174.700 0.180 0.000 0.998 82 T CA -0.137 62.090 62.100 0.211 0.000 0.967 82 T CB 1.400 70.451 68.868 0.304 0.000 0.954 82 T HN 0.414 8.702 8.240 0.080 0.000 0.441 83 D N 6.768 127.247 120.400 0.131 0.000 2.277 83 D HA 0.485 nan 4.640 nan 0.000 0.249 83 D C -1.355 175.027 176.300 0.137 0.000 1.134 83 D CA -1.126 52.933 54.000 0.098 0.000 0.863 83 D CB 2.170 43.021 40.800 0.086 0.000 1.143 83 D HN 0.484 8.926 8.370 0.120 0.000 0.458 84 c N 6.251 124.918 118.600 0.113 0.000 2.281 84 c HA 0.685 nan 4.570 nan 0.000 0.323 84 c C -1.859 172.363 174.090 0.219 0.000 1.270 84 c CA -1.340 55.083 56.329 0.157 0.000 1.559 84 c CB 0.219 42.749 42.510 0.033 0.000 2.239 84 c HN 0.747 9.001 8.230 0.040 0.000 0.488 85 R N 4.359 125.039 120.500 0.299 0.000 2.561 85 R HA 0.441 nan 4.340 nan 0.000 0.297 85 R C -1.838 174.583 176.300 0.201 0.000 0.969 85 R CA -1.932 54.316 56.100 0.246 0.000 0.879 85 R CB 3.350 33.728 30.300 0.131 0.000 1.178 85 R HN 0.404 8.845 8.270 0.286 0.000 0.445 86 E N 7.509 127.743 120.200 0.056 0.000 2.414 86 E HA -0.052 nan 4.350 nan 0.000 0.263 86 E C 0.058 176.581 176.600 -0.129 0.000 1.000 86 E CA 1.216 57.461 56.400 -0.258 0.000 0.914 86 E CB 1.049 30.609 29.700 -0.234 0.000 0.948 86 E HN 0.068 8.508 8.360 0.133 0.000 0.444 87 T N 2.771 117.231 114.554 -0.157 0.000 2.729 87 T HA 0.126 nan 4.350 nan 0.000 0.298 87 T C 1.920 176.580 174.700 -0.067 0.000 1.013 87 T CA -1.253 60.802 62.100 -0.075 0.000 0.957 87 T CB 0.500 69.331 68.868 -0.062 0.000 1.130 87 T HN 0.295 8.385 8.240 -0.250 0.000 0.526 88 G N -1.395 107.381 108.800 -0.039 0.000 2.623 88 G HA2 0.031 nan 3.960 nan 0.000 0.214 88 G HA3 0.031 nan 3.960 nan 0.000 0.214 88 G C 0.059 174.939 174.900 -0.033 0.000 1.138 88 G CA 0.491 45.573 45.100 -0.030 0.000 0.794 88 G HN 0.503 8.776 8.290 -0.030 0.000 0.535 89 S N -1.500 114.176 115.700 -0.040 0.000 2.575 89 S HA -0.002 nan 4.470 nan 0.000 0.215 89 S C -0.111 174.459 174.600 -0.051 0.000 0.966 89 S CA -0.464 57.714 58.200 -0.036 0.000 0.911 89 S CB 0.171 63.353 63.200 -0.030 0.000 0.780 89 S HN -0.564 7.680 8.310 -0.043 0.040 0.514 90 S N 1.719 117.372 115.700 -0.077 0.000 2.531 90 S HA -0.074 nan 4.470 nan 0.000 0.279 90 S C -1.324 173.244 174.600 -0.053 0.000 1.305 90 S CA 0.997 59.137 58.200 -0.101 0.000 1.058 90 S CB 0.559 63.641 63.200 -0.197 0.000 0.899 90 S HN -0.715 7.472 8.310 -0.082 0.074 0.493 91 K N 8.785 129.167 120.400 -0.030 0.000 2.565 91 K HA 0.112 nan 4.320 nan 0.000 0.251 91 K C -2.102 174.525 176.600 0.044 0.000 0.956 91 K CA -0.436 55.862 56.287 0.019 0.000 0.809 91 K CB 2.915 35.423 32.500 0.014 0.000 1.267 91 K HN -0.277 7.945 8.250 -0.047 0.000 0.438 92 Y N 6.451 126.743 120.300 -0.013 0.000 2.702 92 Y HA -0.080 nan 4.550 nan 0.000 0.336 92 Y C -1.284 174.615 175.900 -0.001 0.000 1.235 92 Y CA -0.326 57.774 58.100 -0.001 0.000 1.492 92 Y CB 0.319 38.782 38.460 0.006 0.000 1.308 92 Y HN 0.159 8.566 8.280 0.211 0.000 0.589 93 P HA 0.044 nan 4.420 nan 0.000 0.249 93 P C -1.450 175.565 177.300 -0.475 0.000 1.229 93 P CA 0.436 62.815 63.100 -1.201 0.000 0.788 93 P CB 0.585 31.672 31.700 -1.021 0.000 1.072 94 N N 1.677 120.237 118.700 -0.234 0.000 3.194 94 N HA 0.191 nan 4.740 nan 0.000 0.271 94 N C -0.966 174.500 175.510 -0.073 0.000 1.308 94 N CA -0.840 52.137 53.050 -0.122 0.000 1.042 94 N CB -0.172 38.262 38.487 -0.089 0.000 1.310 94 N HN -0.169 8.018 8.380 -0.195 0.076 0.502 95 c N 0.679 119.256 118.600 -0.038 0.000 2.689 95 c HA 0.044 nan 4.570 nan 0.000 0.409 95 c C -0.422 173.609 174.090 -0.100 0.000 1.293 95 c CA -0.459 55.836 56.329 -0.056 0.000 2.136 95 c CB -0.824 41.738 42.510 0.086 0.000 2.719 95 c HN -0.042 8.170 8.230 -0.030 0.000 0.644 96 A N 3.076 125.718 122.820 -0.296 0.000 2.381 96 A HA 0.500 nan 4.320 nan 0.000 0.299 96 A C -2.631 174.681 177.584 -0.453 0.000 1.049 96 A CA -0.570 51.341 52.037 -0.209 0.000 0.715 96 A CB 2.769 21.700 19.000 -0.116 0.000 1.222 96 A HN 0.586 8.479 8.150 -0.428 0.000 0.428 97 Y N 1.628 121.950 120.300 0.036 0.000 2.549 97 Y HA 0.544 nan 4.550 nan 0.000 0.339 97 Y C -1.204 174.728 175.900 0.054 0.000 1.053 97 Y CA -1.361 56.769 58.100 0.050 0.000 1.105 97 Y CB 4.323 42.823 38.460 0.067 0.000 1.258 97 Y HN -0.063 8.507 8.280 0.153 -0.198 0.478 98 K N 1.836 122.360 120.400 0.207 0.000 2.235 98 K HA 0.361 nan 4.320 nan 0.000 0.266 98 K C -1.153 175.552 176.600 0.175 0.000 0.980 98 K CA -1.364 55.009 56.287 0.144 0.000 0.849 98 K CB 2.863 35.419 32.500 0.094 0.000 1.098 98 K HN 0.860 9.134 8.250 0.237 0.118 0.445 99 T N 7.553 122.197 114.554 0.151 0.000 2.767 99 T HA 0.400 nan 4.350 nan 0.000 0.288 99 T C -0.565 174.197 174.700 0.103 0.000 0.963 99 T CA -0.239 61.952 62.100 0.152 0.000 1.019 99 T CB 0.795 69.760 68.868 0.161 0.000 0.923 99 T HN 0.411 8.728 8.240 0.128 0.000 0.468 100 T N 9.493 124.108 114.554 0.102 0.000 2.890 100 T HA 0.337 nan 4.350 nan 0.000 0.295 100 T C -1.442 173.298 174.700 0.066 0.000 0.993 100 T CA -0.190 61.953 62.100 0.072 0.000 0.979 100 T CB 1.598 70.509 68.868 0.073 0.000 0.967 100 T HN 0.183 8.500 8.240 0.128 0.000 0.441 101 Q N 5.356 125.177 119.800 0.036 0.000 2.227 101 Q HA 0.796 nan 4.340 nan 0.000 0.245 101 Q C -1.374 174.646 176.000 0.034 0.000 0.926 101 Q CA -0.571 55.248 55.803 0.026 0.000 0.895 101 Q CB 2.039 30.760 28.738 -0.028 0.000 1.230 101 Q HN 0.461 8.746 8.270 0.024 0.000 0.450 102 A N 3.141 125.988 122.820 0.046 0.000 2.515 102 A HA 0.181 nan 4.320 nan 0.000 0.292 102 A C -3.045 174.567 177.584 0.046 0.000 1.065 102 A CA 0.076 52.139 52.037 0.042 0.000 0.641 102 A CB 2.860 21.891 19.000 0.051 0.000 1.306 102 A HN 0.628 8.814 8.150 0.061 0.000 0.441 103 N N -0.631 118.088 118.700 0.031 0.000 2.448 103 N HA 0.660 nan 4.740 nan 0.000 0.279 103 N C -1.791 173.716 175.510 -0.004 0.000 1.025 103 N CA -0.231 52.827 53.050 0.013 0.000 0.898 103 N CB 2.185 40.669 38.487 -0.006 0.000 1.303 103 N HN 0.180 8.577 8.380 0.028 0.000 0.495 104 K N 0.639 121.036 120.400 -0.005 0.000 2.522 104 K HA 0.535 nan 4.320 nan 0.000 0.275 104 K C -1.461 175.106 176.600 -0.055 0.000 1.006 104 K CA -2.119 54.161 56.287 -0.012 0.000 0.890 104 K CB 3.340 35.892 32.500 0.086 0.000 1.475 104 K HN 0.351 8.612 8.250 0.018 0.000 0.441 105 H N 0.116 119.214 119.070 0.045 0.000 2.652 105 H HA 0.240 nan 4.556 nan 0.000 0.349 105 H C -0.281 175.051 175.328 0.008 0.000 1.099 105 H CA 1.498 57.563 56.048 0.028 0.000 1.417 105 H CB 0.169 29.941 29.762 0.017 0.000 1.457 105 H HN -0.146 8.273 8.280 0.231 0.000 0.568 106 I N -2.556 118.068 120.570 0.091 0.000 2.525 106 I HA 0.793 nan 4.170 nan 0.000 0.301 106 I C -1.597 174.444 176.117 -0.127 0.000 0.992 106 I CA -1.421 59.855 61.300 -0.040 0.000 1.162 106 I CB 2.675 40.691 38.000 0.027 0.000 1.332 106 I HN 0.132 8.399 8.210 0.096 0.000 0.458 107 I N 4.127 124.511 120.570 -0.309 0.000 2.418 107 I HA 0.608 nan 4.170 nan 0.000 0.287 107 I C -1.635 174.282 176.117 -0.334 0.000 1.008 107 I CA -0.858 60.300 61.300 -0.237 0.000 1.104 107 I CB 1.603 39.484 38.000 -0.199 0.000 1.264 107 I HN 0.532 8.429 8.210 -0.523 0.000 0.438 108 V N 1.926 121.744 119.914 -0.161 0.000 2.914 108 V HA 0.903 nan 4.120 nan 0.000 0.314 108 V C -2.118 173.972 176.094 -0.006 0.000 1.084 108 V CA -3.572 58.664 62.300 -0.107 0.000 0.963 108 V CB 3.807 35.601 31.823 -0.050 0.000 1.025 108 V HN 0.377 8.525 8.190 -0.070 0.000 0.432 109 A N 0.879 123.706 122.820 0.011 0.000 2.292 109 A HA 0.788 nan 4.320 nan 0.000 0.319 109 A C -1.650 175.916 177.584 -0.030 0.000 1.206 109 A CA -2.118 49.937 52.037 0.030 0.000 0.835 109 A CB 1.513 20.542 19.000 0.048 0.000 1.164 109 A HN 0.048 8.214 8.150 0.027 0.000 0.505 110 c N 2.811 121.337 118.600 -0.122 0.000 2.435 110 c HA 0.726 nan 4.570 nan 0.000 0.333 110 c C -0.795 172.949 174.090 -0.577 0.000 1.202 110 c CA -1.161 54.862 56.329 -0.510 0.000 1.830 110 c CB 1.800 43.685 42.510 -1.043 0.000 2.326 110 c HN 0.408 8.647 8.230 0.014 0.000 0.507 111 E N -0.178 119.738 120.200 -0.475 0.000 2.423 111 E HA 0.244 nan 4.350 nan 0.000 0.280 111 E C -1.350 175.238 176.600 -0.019 0.000 1.030 111 E CA -0.799 55.527 56.400 -0.123 0.000 0.812 111 E CB 4.287 33.980 29.700 -0.012 0.000 1.313 111 E HN 0.503 8.598 8.360 -0.443 0.000 0.456 112 G N 0.121 108.995 108.800 0.122 0.000 2.698 112 G HA2 -0.315 nan 3.960 nan 0.000 0.225 112 G HA3 -0.315 nan 3.960 nan 0.000 0.225 112 G C -2.372 172.626 174.900 0.162 0.000 1.345 112 G CA -0.182 44.981 45.100 0.106 0.000 0.871 112 G HN 0.064 8.452 8.290 0.164 0.000 0.540 113 N N -0.490 118.266 118.700 0.094 0.000 2.549 113 N HA 0.386 nan 4.740 nan 0.000 0.290 113 N C -2.026 173.513 175.510 0.048 0.000 1.122 113 N CA -1.343 51.755 53.050 0.080 0.000 0.885 113 N CB 1.148 39.668 38.487 0.055 0.000 1.455 113 N HN 0.389 8.807 8.380 0.063 0.000 0.521 114 P HA -0.016 nan 4.420 nan 0.000 0.269 114 P C -1.999 175.369 177.300 0.114 0.000 1.215 114 P CA -0.227 62.913 63.100 0.067 0.000 0.780 114 P CB 1.020 32.744 31.700 0.040 0.000 0.898 115 Y N 1.484 121.764 120.300 -0.034 0.000 2.680 115 Y HA -0.194 nan 4.550 nan 0.000 0.356 115 Y C -0.877 174.990 175.900 -0.055 0.000 1.122 115 Y CA 0.147 58.220 58.100 -0.044 0.000 1.509 115 Y CB -0.592 37.825 38.460 -0.073 0.000 1.245 115 Y HN -0.031 8.374 8.280 0.208 0.000 0.513 116 V N 2.367 122.201 119.914 -0.133 0.000 3.046 116 V HA 0.626 nan 4.120 nan 0.000 0.316 116 V C -2.425 173.552 176.094 -0.196 0.000 1.104 116 V CA -4.997 57.223 62.300 -0.133 0.000 1.006 116 V CB 1.682 33.468 31.823 -0.063 0.000 1.058 116 V HN -0.110 8.005 8.190 -0.124 0.000 0.440 117 P HA 0.156 nan 4.420 nan 0.000 0.271 117 P C -1.197 176.050 177.300 -0.087 0.000 1.220 117 P CA 0.790 63.829 63.100 -0.101 0.000 0.768 117 P CB -0.063 31.614 31.700 -0.038 0.000 0.848 118 V N -4.258 115.602 119.914 -0.088 0.000 3.562 118 V HA 0.343 nan 4.120 nan 0.000 0.270 118 V C -0.371 175.552 176.094 -0.286 0.000 1.418 118 V CA -0.311 61.895 62.300 -0.157 0.000 1.033 118 V CB 1.202 32.944 31.823 -0.136 0.000 0.820 118 V HN 0.294 8.446 8.190 -0.064 0.000 0.441 119 H N -0.214 118.856 119.070 -0.000 0.000 2.930 119 H HA 0.378 nan 4.556 nan 0.000 0.371 119 H C -2.272 173.098 175.328 0.069 0.000 1.169 119 H CA -0.504 55.563 56.048 0.032 0.000 1.157 119 H CB 4.120 33.885 29.762 0.004 0.000 1.789 119 H HN -0.683 7.630 8.280 0.055 0.000 0.547 120 F N 3.004 123.014 119.950 0.101 0.000 2.385 120 F HA 0.048 nan 4.527 nan 0.000 0.360 120 F C -1.115 174.704 175.800 0.033 0.000 1.122 120 F CA -0.643 57.377 58.000 0.033 0.000 1.090 120 F CB 1.253 40.245 39.000 -0.013 0.000 1.150 120 F HN 0.208 8.738 8.300 0.383 0.000 0.472 121 D N 7.859 128.085 120.400 -0.291 0.000 2.262 121 D HA 0.088 nan 4.640 nan 0.000 0.212 121 D C -1.409 174.774 176.300 -0.194 0.000 0.964 121 D CA 0.433 54.324 54.000 -0.182 0.000 0.875 121 D CB 1.591 42.291 40.800 -0.167 0.000 0.996 121 D HN 0.414 8.493 8.370 -0.485 0.000 0.497 122 A N -3.761 118.801 122.820 -0.430 0.000 2.343 122 A HA 0.196 nan 4.320 nan 0.000 0.296 122 A C -2.814 174.619 177.584 -0.251 0.000 1.020 122 A CA 0.307 52.223 52.037 -0.202 0.000 0.579 122 A CB 1.505 20.455 19.000 -0.085 0.000 1.441 122 A HN -0.635 7.031 8.150 -0.807 0.000 0.552 123 S N -2.173 113.523 115.700 -0.006 0.000 2.677 123 S HA 0.642 nan 4.470 nan 0.000 0.283 123 S C -1.294 173.353 174.600 0.077 0.000 1.159 123 S CA -1.074 57.163 58.200 0.061 0.000 1.001 123 S CB 2.168 65.484 63.200 0.193 0.000 1.032 123 S HN -0.267 8.070 8.310 0.045 0.000 0.487 124 V N 0.000 119.970 119.914 0.093 0.000 2.409 124 V HA 0.000 nan 4.120 nan 0.000 0.244 124 V CA 0.000 62.359 62.300 0.099 0.000 1.235 124 V CB 0.000 31.850 31.823 0.046 0.000 1.184 124 V HN 0.000 8.254 8.190 0.107 0.000 0.556