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 1q86_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.617 174.600 0.028 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 2 W N 3.428 124.729 121.300 0.002 0.000 2.202 2 W HA 0.556 5.216 4.660 0.000 0.000 0.332 2 W C -0.694 175.826 176.519 0.001 0.000 1.263 2 W CA -0.281 57.066 57.345 0.004 0.000 1.223 2 W CB -0.059 29.404 29.460 0.005 0.000 1.128 2 W HN 0.505 nan 8.180 nan 0.000 0.573 3 D N 1.391 121.930 120.400 0.232 0.000 2.253 3 D HA 0.166 4.806 4.640 0.000 0.000 0.249 3 D C 1.180 177.640 176.300 0.267 0.000 1.049 3 D CA -0.560 53.499 54.000 0.098 0.000 0.929 3 D CB 2.798 43.646 40.800 0.080 0.000 1.176 3 D HN 0.111 nan 8.370 nan 0.000 0.437 4 V N 1.158 121.144 119.914 0.120 0.000 2.283 4 V HA -0.079 4.041 4.120 0.000 0.000 0.243 4 V C 1.223 177.405 176.094 0.145 0.000 1.039 4 V CA 0.991 63.414 62.300 0.205 0.000 1.016 4 V CB -0.128 31.731 31.823 0.060 0.000 0.650 4 V HN 0.457 nan 8.190 nan 0.000 0.449 5 I N 0.271 120.880 120.570 0.064 0.000 2.365 5 I HA 0.181 4.351 4.170 0.000 0.000 0.291 5 I C 1.054 177.229 176.117 0.098 0.000 1.004 5 I CA 0.043 61.367 61.300 0.041 0.000 1.311 5 I CB 1.404 39.389 38.000 -0.026 0.000 1.401 5 I HN 0.089 nan 8.210 nan 0.000 0.491 6 K N 3.818 124.272 120.400 0.090 0.000 2.141 6 K HA 0.128 4.448 4.320 0.000 0.000 0.202 6 K C -0.428 176.308 176.600 0.228 0.000 1.045 6 K CA 0.525 56.887 56.287 0.124 0.000 0.971 6 K CB 0.312 32.852 32.500 0.067 0.000 0.795 6 K HN 0.824 nan 8.250 nan 0.000 0.459 7 H N -3.402 115.795 119.070 0.211 0.000 2.919 7 H HA 0.218 4.774 4.556 0.000 0.000 0.270 7 H C -3.299 172.195 175.328 0.276 0.000 1.412 7 H CA -1.747 54.433 56.048 0.221 0.000 1.261 7 H CB 0.185 30.023 29.762 0.127 0.000 1.850 7 H HN -0.257 nan 8.280 nan 0.000 0.478 8 P HA 0.085 nan 4.420 nan 0.000 0.276 8 P C -0.633 176.751 177.300 0.139 0.000 1.243 8 P CA 0.027 63.187 63.100 0.101 0.000 0.768 8 P CB 0.224 31.948 31.700 0.041 0.000 0.856 9 H N 4.469 123.484 119.070 -0.092 0.000 3.067 9 H HA 0.183 4.739 4.556 0.000 0.000 0.265 9 H C -0.738 174.551 175.328 -0.066 0.000 1.234 9 H CA -0.071 55.962 56.048 -0.025 0.000 1.452 9 H CB 0.129 29.850 29.762 -0.069 0.000 1.527 9 H HN 0.113 nan 8.280 nan 0.000 0.486 10 V N 6.607 126.440 119.914 -0.133 0.000 2.333 10 V HA 0.477 4.597 4.120 0.000 0.000 0.274 10 V C -0.444 175.573 176.094 -0.127 0.000 1.028 10 V CA 0.234 62.475 62.300 -0.099 0.000 0.851 10 V CB 0.930 32.709 31.823 -0.074 0.000 1.000 10 V HN 0.948 nan 8.190 nan 0.000 0.456 11 T N 1.496 116.018 114.554 -0.053 0.000 2.792 11 T HA 0.500 4.850 4.350 0.000 0.000 0.303 11 T C 0.566 175.247 174.700 -0.031 0.000 1.310 11 T CA -0.116 61.962 62.100 -0.038 0.000 1.007 11 T CB 1.615 70.496 68.868 0.021 0.000 1.335 11 T HN 0.465 nan 8.240 nan 0.000 0.504 12 E N 0.839 121.018 120.200 -0.033 0.000 2.070 12 E HA -0.156 4.194 4.350 0.000 0.000 0.197 12 E C 1.904 178.466 176.600 -0.064 0.000 1.004 12 E CA 1.676 58.045 56.400 -0.052 0.000 0.805 12 E CB -0.175 29.501 29.700 -0.040 0.000 0.744 12 E HN 0.734 nan 8.360 nan 0.000 0.451 13 K N 0.449 120.830 120.400 -0.032 0.000 2.147 13 K HA -0.062 4.258 4.320 0.000 0.000 0.205 13 K C 2.045 178.615 176.600 -0.049 0.000 1.049 13 K CA 1.105 57.369 56.287 -0.037 0.000 0.936 13 K CB -0.111 32.383 32.500 -0.010 0.000 0.722 13 K HN 0.179 nan 8.250 nan 0.000 0.446 14 A N 0.731 123.537 122.820 -0.023 0.000 1.968 14 A HA -0.101 4.219 4.320 0.000 0.000 0.217 14 A C 2.004 179.532 177.584 -0.093 0.000 1.169 14 A CA 1.042 53.057 52.037 -0.037 0.000 0.638 14 A CB -0.286 18.730 19.000 0.028 0.000 0.812 14 A HN 0.240 nan 8.150 nan 0.000 0.446 15 M N 0.343 119.877 119.600 -0.110 0.000 2.077 15 M HA -0.097 4.383 4.480 0.000 0.000 0.261 15 M C 1.759 177.912 176.300 -0.245 0.000 1.070 15 M CA 1.144 56.350 55.300 -0.156 0.000 1.125 15 M CB -1.801 30.708 32.600 -0.151 0.000 1.339 15 M HN 0.385 nan 8.290 nan 0.000 0.409 16 N N 1.212 119.738 118.700 -0.290 0.000 2.060 16 N HA -0.195 4.545 4.740 0.000 0.000 0.195 16 N C 1.295 176.640 175.510 -0.275 0.000 1.028 16 N CA 1.777 54.553 53.050 -0.456 0.000 0.861 16 N CB -0.540 37.786 38.487 -0.268 0.000 1.029 16 N HN 0.345 nan 8.380 nan 0.000 0.428 17 D N 0.446 120.771 120.400 -0.126 0.000 2.144 17 D HA -0.106 4.534 4.640 0.000 0.000 0.199 17 D C 1.989 178.264 176.300 -0.043 0.000 0.984 17 D CA 0.567 54.539 54.000 -0.046 0.000 0.834 17 D CB -0.154 40.619 40.800 -0.046 0.000 0.955 17 D HN 0.285 nan 8.370 nan 0.000 0.465 18 M N 0.368 119.914 119.600 -0.089 0.000 2.064 18 M HA -0.159 4.321 4.480 0.000 0.000 0.260 18 M C 1.058 177.338 176.300 -0.033 0.000 1.073 18 M CA 1.640 56.897 55.300 -0.070 0.000 1.124 18 M CB 0.100 32.642 32.600 -0.097 0.000 1.326 18 M HN -0.139 nan 8.290 nan 0.000 0.410 19 D N -0.240 120.108 120.400 -0.086 0.000 2.117 19 D HA -0.121 4.519 4.640 0.000 0.000 0.198 19 D C 1.871 178.350 176.300 0.299 0.000 0.982 19 D CA 1.566 55.574 54.000 0.013 0.000 0.828 19 D CB -0.318 40.392 40.800 -0.150 0.000 0.967 19 D HN 0.500 nan 8.370 nan 0.000 0.464 20 F N 0.125 120.069 119.950 -0.011 0.000 2.530 20 F HA 0.133 4.660 4.527 0.000 0.000 0.292 20 F C 2.015 177.810 175.800 -0.009 0.000 1.109 20 F CA 0.106 58.101 58.000 -0.009 0.000 1.450 20 F CB 0.448 39.444 39.000 -0.008 0.000 1.114 20 F HN -0.196 nan 8.300 nan 0.000 0.560 21 Q N -0.227 119.676 119.800 0.172 0.000 2.149 21 Q HA 0.064 4.404 4.340 0.000 0.000 0.221 21 Q C -0.398 175.634 176.000 0.054 0.000 0.807 21 Q CA -0.158 55.700 55.803 0.093 0.000 1.000 21 Q CB 0.589 29.369 28.738 0.071 0.000 1.157 21 Q HN 0.191 nan 8.270 nan 0.000 0.487 22 N N 1.818 120.548 118.700 0.050 0.000 2.738 22 N HA -0.170 4.570 4.740 0.000 0.000 0.249 22 N C -1.507 174.010 175.510 0.011 0.000 1.047 22 N CA 0.834 53.901 53.050 0.028 0.000 0.707 22 N CB -0.474 38.032 38.487 0.031 0.000 0.937 22 N HN 0.150 nan 8.380 nan 0.000 0.545 23 K N 0.292 120.688 120.400 -0.005 0.000 2.318 23 K HA 0.601 4.921 4.320 0.000 0.000 0.249 23 K C -0.577 175.982 176.600 -0.068 0.000 0.942 23 K CA -0.766 55.509 56.287 -0.020 0.000 0.808 23 K CB 1.549 34.040 32.500 -0.016 0.000 1.189 23 K HN 0.061 nan 8.250 nan 0.000 0.428 24 L N 2.734 123.908 121.223 -0.082 0.000 2.349 24 L HA 0.363 4.703 4.340 0.000 0.000 0.278 24 L C -0.558 176.108 176.870 -0.339 0.000 0.996 24 L CA -0.706 53.984 54.840 -0.250 0.000 0.825 24 L CB 1.913 43.826 42.059 -0.243 0.000 1.243 24 L HN 0.471 nan 8.230 nan 0.000 0.412 25 Q N 2.709 122.249 119.800 -0.432 0.000 2.257 25 Q HA 0.588 4.928 4.340 0.000 0.000 0.255 25 Q C -1.432 174.253 176.000 -0.525 0.000 0.920 25 Q CA -0.243 55.371 55.803 -0.315 0.000 0.927 25 Q CB 1.810 30.447 28.738 -0.169 0.000 1.229 25 Q HN 0.349 nan 8.270 nan 0.000 0.433 26 F N 0.169 120.100 119.950 -0.032 0.000 2.593 26 F HA 0.637 5.164 4.527 0.000 0.000 0.320 26 F C -0.183 175.575 175.800 -0.070 0.000 1.060 26 F CA -1.174 56.806 58.000 -0.033 0.000 0.940 26 F CB 1.545 40.522 39.000 -0.039 0.000 1.268 26 F HN 0.462 nan 8.300 nan 0.000 0.475 27 A N 2.038 124.883 122.820 0.042 0.000 2.260 27 A HA 0.698 5.018 4.320 0.000 0.000 0.312 27 A C -0.715 176.844 177.584 -0.041 0.000 1.321 27 A CA -0.519 51.455 52.037 -0.107 0.000 0.928 27 A CB 0.135 18.823 19.000 -0.520 0.000 1.158 27 A HN 0.817 nan 8.150 nan 0.000 0.542 28 V N 0.290 120.211 119.914 0.012 0.000 3.046 28 V HA 0.556 4.676 4.120 0.000 0.000 0.316 28 V C -0.101 176.002 176.094 0.015 0.000 1.104 28 V CA -1.099 61.223 62.300 0.036 0.000 1.006 28 V CB 1.716 33.570 31.823 0.052 0.000 1.058 28 V HN 0.755 nan 8.190 nan 0.000 0.440 29 D N 2.169 122.592 120.400 0.040 0.000 2.424 29 D HA -0.001 4.639 4.640 0.000 0.000 0.244 29 D C 0.845 177.049 176.300 -0.160 0.000 1.134 29 D CA 0.494 54.442 54.000 -0.087 0.000 0.881 29 D CB 1.403 42.119 40.800 -0.140 0.000 1.191 29 D HN 0.877 nan 8.370 nan 0.000 0.445 30 D N 3.390 123.670 120.400 -0.200 0.000 2.378 30 D HA -0.168 4.472 4.640 0.000 0.000 0.222 30 D C 0.937 177.116 176.300 -0.202 0.000 0.980 30 D CA 0.477 54.379 54.000 -0.163 0.000 0.907 30 D CB -0.006 40.715 40.800 -0.131 0.000 0.899 30 D HN 0.442 nan 8.370 nan 0.000 0.527 31 R N 0.369 120.638 120.500 -0.384 0.000 2.317 31 R HA 0.310 4.650 4.340 0.000 0.000 0.208 31 R C 0.769 177.042 176.300 -0.045 0.000 0.914 31 R CA 0.022 55.940 56.100 -0.303 0.000 1.060 31 R CB 0.450 30.413 30.300 -0.562 0.000 1.015 31 R HN 0.047 nan 8.270 nan 0.000 0.498 32 A N 2.112 124.941 122.820 0.015 0.000 2.362 32 A HA 0.286 4.606 4.320 0.000 0.000 0.276 32 A C 0.587 178.236 177.584 0.108 0.000 1.153 32 A CA -0.437 51.734 52.037 0.224 0.000 0.813 32 A CB 0.391 19.553 19.000 0.270 0.000 1.081 32 A HN 0.310 nan 8.150 nan 0.000 0.507 33 S N 2.687 118.453 115.700 0.110 0.000 2.634 33 S HA 0.242 4.712 4.470 0.000 0.000 0.261 33 S C 0.931 175.559 174.600 0.047 0.000 1.271 33 S CA -0.134 58.103 58.200 0.061 0.000 0.985 33 S CB 0.676 63.909 63.200 0.055 0.000 0.968 33 S HN 0.657 nan 8.310 nan 0.000 0.568 34 K N 0.566 120.985 120.400 0.030 0.000 2.097 34 K HA -0.036 4.284 4.320 0.000 0.000 0.206 34 K C 2.296 178.908 176.600 0.019 0.000 1.049 34 K CA 1.288 57.589 56.287 0.023 0.000 0.933 34 K CB -0.972 31.538 32.500 0.017 0.000 0.717 34 K HN 0.802 nan 8.250 nan 0.000 0.442 35 G N 1.556 110.368 108.800 0.020 0.000 2.418 35 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 35 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 35 G C 1.153 176.058 174.900 0.010 0.000 1.158 35 G CA 0.776 45.884 45.100 0.013 0.000 0.771 35 G HN 0.339 nan 8.290 nan 0.000 0.545 36 E N 0.033 120.246 120.200 0.022 0.000 2.110 36 E HA -0.079 4.271 4.350 0.000 0.000 0.193 36 E C 2.689 179.292 176.600 0.005 0.000 0.988 36 E CA 0.909 57.319 56.400 0.017 0.000 0.804 36 E CB -0.134 29.600 29.700 0.056 0.000 0.745 36 E HN 0.325 nan 8.360 nan 0.000 0.458 37 V N 1.539 121.460 119.914 0.013 0.000 2.427 37 V HA -0.265 3.855 4.120 0.000 0.000 0.248 37 V C 2.319 178.386 176.094 -0.045 0.000 1.051 37 V CA 1.721 64.010 62.300 -0.018 0.000 1.048 37 V CB -0.750 31.073 31.823 -0.000 0.000 0.666 37 V HN 0.306 nan 8.190 nan 0.000 0.456 38 A N 0.343 123.152 122.820 -0.019 0.000 1.841 38 A HA -0.255 4.065 4.320 0.000 0.000 0.216 38 A C 2.029 179.600 177.584 -0.022 0.000 1.199 38 A CA 2.102 54.129 52.037 -0.016 0.000 0.621 38 A CB -0.830 18.169 19.000 -0.002 0.000 0.835 38 A HN 0.520 nan 8.150 nan 0.000 0.445 39 D N 0.067 120.456 120.400 -0.018 0.000 2.156 39 D HA -0.184 4.456 4.640 0.000 0.000 0.190 39 D C 2.290 178.574 176.300 -0.027 0.000 0.998 39 D CA 1.960 55.948 54.000 -0.020 0.000 0.842 39 D CB -0.942 39.844 40.800 -0.024 0.000 0.974 39 D HN 0.416 nan 8.370 nan 0.000 0.447 40 A N 0.842 123.637 122.820 -0.042 0.000 1.929 40 A HA -0.265 4.055 4.320 0.000 0.000 0.221 40 A C 2.643 180.203 177.584 -0.040 0.000 1.211 40 A CA 2.474 54.480 52.037 -0.052 0.000 0.657 40 A CB -1.077 17.884 19.000 -0.065 0.000 0.827 40 A HN 0.194 nan 8.150 nan 0.000 0.462 41 V N -0.198 119.670 119.914 -0.078 0.000 2.295 41 V HA -0.285 3.835 4.120 0.000 0.000 0.246 41 V C 2.444 178.597 176.094 0.099 0.000 1.049 41 V CA 2.381 64.639 62.300 -0.070 0.000 1.024 41 V CB -0.883 30.821 31.823 -0.198 0.000 0.648 41 V HN 0.677 nan 8.190 nan 0.000 0.447 42 E N 0.032 120.259 120.200 0.046 0.000 2.031 42 E HA -0.245 4.105 4.350 0.000 0.000 0.193 42 E C 2.213 178.853 176.600 0.067 0.000 0.994 42 E CA 1.514 57.953 56.400 0.065 0.000 0.800 42 E CB -0.226 29.492 29.700 0.030 0.000 0.752 42 E HN 0.694 nan 8.360 nan 0.000 0.447 43 E N 0.619 120.835 120.200 0.027 0.000 2.160 43 E HA -0.201 4.149 4.350 0.000 0.000 0.195 43 E C 2.184 178.771 176.600 -0.022 0.000 0.991 43 E CA 0.761 57.160 56.400 -0.001 0.000 0.810 43 E CB 0.031 29.718 29.700 -0.023 0.000 0.742 43 E HN 0.164 nan 8.360 nan 0.000 0.466 44 Q N -0.743 119.050 119.800 -0.013 0.000 2.212 44 Q HA -0.050 4.290 4.340 0.000 0.000 0.199 44 Q C 0.991 176.776 176.000 -0.359 0.000 0.950 44 Q CA 1.149 56.839 55.803 -0.188 0.000 0.863 44 Q CB 0.298 28.896 28.738 -0.233 0.000 0.944 44 Q HN 0.470 nan 8.270 nan 0.000 0.465 45 Y N -0.388 119.911 120.300 -0.001 0.000 2.453 45 Y HA 0.177 4.727 4.550 0.000 0.000 0.247 45 Y C -0.080 175.834 175.900 0.022 0.000 1.124 45 Y CA -0.741 57.375 58.100 0.027 0.000 1.243 45 Y CB 0.775 39.271 38.460 0.061 0.000 1.213 45 Y HN -0.001 nan 8.280 nan 0.000 0.523 46 D N 1.664 122.142 120.400 0.131 0.000 3.187 46 D HA -0.120 4.520 4.640 0.000 0.000 0.244 46 D C -0.727 175.627 176.300 0.090 0.000 1.114 46 D CA 1.012 55.060 54.000 0.080 0.000 0.920 46 D CB -0.753 40.077 40.800 0.050 0.000 0.970 46 D HN 0.248 nan 8.370 nan 0.000 0.418 47 V N -1.046 118.921 119.914 0.088 0.000 3.080 47 V HA 0.812 4.932 4.120 0.000 0.000 0.311 47 V C 0.026 176.149 176.094 0.049 0.000 1.389 47 V CA -0.546 61.796 62.300 0.070 0.000 1.049 47 V CB 2.170 34.041 31.823 0.081 0.000 1.078 47 V HN 0.151 nan 8.190 nan 0.000 0.468 48 T N 1.053 115.631 114.554 0.039 0.000 2.864 48 T HA 0.557 4.907 4.350 0.000 0.000 0.310 48 T C -0.531 174.185 174.700 0.027 0.000 1.040 48 T CA -0.214 61.903 62.100 0.029 0.000 0.977 48 T CB 1.053 69.935 68.868 0.024 0.000 0.976 48 T HN 0.689 nan 8.240 nan 0.000 0.459 49 V N 4.836 124.764 119.914 0.024 0.000 2.405 49 V HA 0.110 4.230 4.120 0.000 0.000 0.264 49 V C 1.310 177.415 176.094 0.019 0.000 1.048 49 V CA -0.072 62.241 62.300 0.022 0.000 0.966 49 V CB 0.650 32.483 31.823 0.016 0.000 1.015 49 V HN 0.808 nan 8.190 nan 0.000 0.477 50 E N 3.050 123.262 120.200 0.020 0.000 2.033 50 E HA -0.025 4.325 4.350 0.000 0.000 0.189 50 E C 0.766 177.375 176.600 0.016 0.000 0.979 50 E CA 0.792 57.202 56.400 0.017 0.000 0.802 50 E CB 0.355 30.065 29.700 0.017 0.000 0.763 50 E HN 0.783 nan 8.360 nan 0.000 0.449 51 Q N -0.378 119.433 119.800 0.018 0.000 2.418 51 Q HA 0.459 4.799 4.340 0.000 0.000 0.282 51 Q C -1.852 174.161 176.000 0.021 0.000 1.044 51 Q CA -0.504 55.309 55.803 0.017 0.000 0.813 51 Q CB 2.485 31.232 28.738 0.014 0.000 1.428 51 Q HN -0.117 nan 8.270 nan 0.000 0.402 52 V N 2.998 122.923 119.914 0.019 0.000 2.623 52 V HA 0.510 4.630 4.120 0.000 0.000 0.304 52 V C -0.867 175.237 176.094 0.017 0.000 1.054 52 V CA -0.805 61.509 62.300 0.024 0.000 0.882 52 V CB 1.999 33.837 31.823 0.023 0.000 1.002 52 V HN 0.759 nan 8.190 nan 0.000 0.424 53 N N 2.243 120.952 118.700 0.015 0.000 2.321 53 N HA 0.683 5.423 4.740 0.000 0.000 0.299 53 N C -0.582 174.928 175.510 0.001 0.000 1.048 53 N CA -0.352 52.701 53.050 0.005 0.000 0.836 53 N CB 2.893 41.379 38.487 -0.002 0.000 1.269 53 N HN 0.818 nan 8.380 nan 0.000 0.486 54 T N -1.218 113.334 114.554 -0.003 0.000 2.930 54 T HA 0.473 4.823 4.350 0.000 0.000 0.290 54 T C -0.640 174.048 174.700 -0.020 0.000 1.052 54 T CA -0.792 61.303 62.100 -0.009 0.000 1.017 54 T CB 2.647 71.514 68.868 -0.002 0.000 1.137 54 T HN 0.460 nan 8.240 nan 0.000 0.511 55 Q N 1.223 121.006 119.800 -0.029 0.000 2.281 55 Q HA 0.236 4.576 4.340 0.000 0.000 0.263 55 Q C -1.620 174.360 176.000 -0.034 0.000 0.989 55 Q CA -0.667 55.116 55.803 -0.033 0.000 0.852 55 Q CB 1.621 30.332 28.738 -0.046 0.000 1.337 55 Q HN 0.723 nan 8.270 nan 0.000 0.418 56 N N 2.922 121.606 118.700 -0.027 0.000 2.415 56 N HA 0.151 4.891 4.740 0.000 0.000 0.250 56 N C -0.733 174.763 175.510 -0.022 0.000 1.127 56 N CA 0.283 53.317 53.050 -0.026 0.000 0.945 56 N CB 1.253 39.725 38.487 -0.026 0.000 1.196 56 N HN 0.525 nan 8.380 nan 0.000 0.499 57 T N 2.191 116.732 114.554 -0.020 0.000 2.860 57 T HA 0.092 4.442 4.350 0.000 0.000 0.299 57 T C 1.777 176.476 174.700 -0.002 0.000 1.045 57 T CA -0.221 61.872 62.100 -0.010 0.000 1.071 57 T CB 0.688 69.556 68.868 -0.001 0.000 0.985 57 T HN 0.242 nan 8.240 nan 0.000 0.537 58 M N 1.804 121.406 119.600 0.003 0.000 2.696 58 M HA 0.068 4.548 4.480 0.000 0.000 0.220 58 M C 0.213 176.521 176.300 0.012 0.000 1.133 58 M CA 0.481 55.785 55.300 0.005 0.000 1.016 58 M CB -0.992 31.611 32.600 0.006 0.000 1.740 58 M HN 0.444 nan 8.290 nan 0.000 0.502 59 D N -0.771 119.640 120.400 0.019 0.000 2.433 59 D HA 0.301 4.941 4.640 0.000 0.000 0.211 59 D C 1.548 177.860 176.300 0.020 0.000 1.114 59 D CA 0.718 54.734 54.000 0.028 0.000 0.837 59 D CB 0.715 41.547 40.800 0.052 0.000 0.984 59 D HN 0.450 nan 8.370 nan 0.000 0.505 60 G N 0.853 109.658 108.800 0.007 0.000 2.195 60 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 60 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 60 G C 0.248 175.141 174.900 -0.011 0.000 0.984 60 G CA 0.048 45.146 45.100 -0.004 0.000 0.633 60 G HN 0.392 nan 8.290 nan 0.000 0.525 61 E N -0.197 120.004 120.200 0.002 0.000 2.264 61 E HA 0.610 4.960 4.350 0.000 0.000 0.260 61 E C -0.298 176.294 176.600 -0.014 0.000 0.961 61 E CA -0.978 55.419 56.400 -0.005 0.000 0.834 61 E CB 1.695 31.409 29.700 0.023 0.000 1.230 61 E HN 0.177 nan 8.360 nan 0.000 0.412 62 K N 1.525 121.911 120.400 -0.024 0.000 2.156 62 K HA 0.235 4.555 4.320 0.000 0.000 0.271 62 K C -0.930 175.656 176.600 -0.023 0.000 0.995 62 K CA -0.502 55.769 56.287 -0.026 0.000 0.890 62 K CB 1.111 33.593 32.500 -0.030 0.000 1.073 62 K HN 0.320 nan 8.250 nan 0.000 0.454 63 K N 2.357 122.731 120.400 -0.043 0.000 2.221 63 K HA 0.531 4.851 4.320 0.000 0.000 0.258 63 K C -1.705 174.871 176.600 -0.040 0.000 0.944 63 K CA -0.672 55.571 56.287 -0.073 0.000 0.823 63 K CB 1.777 34.164 32.500 -0.187 0.000 1.113 63 K HN 0.630 nan 8.250 nan 0.000 0.431 64 A N 3.431 126.256 122.820 0.008 0.000 2.330 64 A HA 0.471 4.792 4.320 0.000 0.000 0.313 64 A C -1.198 176.421 177.584 0.058 0.000 1.124 64 A CA -0.746 51.319 52.037 0.046 0.000 0.774 64 A CB 1.457 20.513 19.000 0.093 0.000 1.198 64 A HN 0.455 nan 8.150 nan 0.000 0.465 65 V N 3.901 123.827 119.914 0.020 0.000 2.304 65 V HA 0.274 4.394 4.120 0.000 0.000 0.269 65 V C -0.107 176.012 176.094 0.041 0.000 1.036 65 V CA -0.388 61.915 62.300 0.005 0.000 0.840 65 V CB 0.784 32.592 31.823 -0.024 0.000 1.036 65 V HN 0.606 nan 8.190 nan 0.000 0.466 66 V N 5.679 125.645 119.914 0.087 0.000 2.439 66 V HA 0.464 4.584 4.120 0.000 0.000 0.282 66 V C 0.361 176.488 176.094 0.054 0.000 1.039 66 V CA -0.644 61.712 62.300 0.093 0.000 0.913 66 V CB 1.595 33.521 31.823 0.172 0.000 0.983 66 V HN 0.820 nan 8.190 nan 0.000 0.460 67 R N 4.509 125.032 120.500 0.037 0.000 2.294 67 R HA 0.612 4.952 4.340 0.000 0.000 0.319 67 R C -0.935 175.381 176.300 0.028 0.000 0.984 67 R CA -0.593 55.523 56.100 0.026 0.000 0.861 67 R CB 0.896 31.208 30.300 0.021 0.000 1.104 67 R HN 0.688 nan 8.270 nan 0.000 0.451 68 L N 2.345 123.583 121.223 0.025 0.000 2.439 68 L HA 0.340 4.680 4.340 0.000 0.000 0.259 68 L C 0.654 177.538 176.870 0.023 0.000 1.129 68 L CA -0.724 54.132 54.840 0.026 0.000 0.803 68 L CB 1.534 43.608 42.059 0.026 0.000 1.161 68 L HN 0.741 nan 8.230 nan 0.000 0.462 69 S N -0.830 114.884 115.700 0.023 0.000 2.592 69 S HA 0.100 4.570 4.470 0.000 0.000 0.271 69 S C 0.688 175.300 174.600 0.021 0.000 1.326 69 S CA -0.684 57.529 58.200 0.020 0.000 1.024 69 S CB 1.052 64.264 63.200 0.019 0.000 0.921 69 S HN 0.658 nan 8.310 nan 0.000 0.527 70 E N 0.390 120.601 120.200 0.018 0.000 2.333 70 E HA -0.220 4.130 4.350 0.000 0.000 0.200 70 E C 1.146 177.757 176.600 0.019 0.000 1.010 70 E CA 1.086 57.497 56.400 0.018 0.000 0.841 70 E CB -0.070 29.639 29.700 0.014 0.000 0.757 70 E HN 0.707 nan 8.360 nan 0.000 0.508 71 D N 0.782 121.193 120.400 0.019 0.000 2.123 71 D HA -0.089 4.551 4.640 0.000 0.000 0.200 71 D C 0.286 176.600 176.300 0.024 0.000 0.976 71 D CA 0.792 54.804 54.000 0.020 0.000 0.831 71 D CB 0.261 41.072 40.800 0.020 0.000 0.974 71 D HN 0.075 nan 8.370 nan 0.000 0.469 72 D N 0.346 120.762 120.400 0.027 0.000 2.332 72 D HA 0.164 4.804 4.640 0.000 0.000 0.252 72 D C -0.410 175.908 176.300 0.030 0.000 1.050 72 D CA -0.203 53.816 54.000 0.032 0.000 0.970 72 D CB 1.530 42.353 40.800 0.038 0.000 1.141 72 D HN 0.018 nan 8.370 nan 0.000 0.485 73 D N -0.200 120.219 120.400 0.032 0.000 2.549 73 D HA 0.322 4.962 4.640 0.000 0.000 0.251 73 D C 0.427 176.741 176.300 0.025 0.000 1.153 73 D CA -0.616 53.401 54.000 0.028 0.000 0.861 73 D CB 1.908 42.726 40.800 0.029 0.000 1.207 73 D HN 0.298 nan 8.370 nan 0.000 0.543 74 A N 4.122 126.951 122.820 0.014 0.000 1.851 74 A HA -0.264 4.056 4.320 0.000 0.000 0.216 74 A C 1.897 179.477 177.584 -0.006 0.000 1.195 74 A CA 1.667 53.701 52.037 -0.006 0.000 0.622 74 A CB -0.552 18.436 19.000 -0.020 0.000 0.831 74 A HN 0.759 nan 8.150 nan 0.000 0.444 75 Q N -0.569 119.231 119.800 0.000 0.000 2.156 75 Q HA -0.281 4.059 4.340 0.000 0.000 0.211 75 Q C 2.045 178.053 176.000 0.012 0.000 0.995 75 Q CA 2.125 57.929 55.803 0.001 0.000 0.877 75 Q CB -0.298 28.448 28.738 0.013 0.000 0.920 75 Q HN 0.803 nan 8.270 nan 0.000 0.416 76 E N -0.264 119.950 120.200 0.024 0.000 2.046 76 E HA -0.118 4.232 4.350 0.000 0.000 0.190 76 E C 2.194 178.826 176.600 0.054 0.000 0.982 76 E CA 1.173 57.594 56.400 0.036 0.000 0.800 76 E CB 0.050 29.773 29.700 0.037 0.000 0.756 76 E HN 0.140 nan 8.360 nan 0.000 0.449 77 V N 1.850 121.801 119.914 0.060 0.000 2.287 77 V HA -0.310 3.810 4.120 0.000 0.000 0.248 77 V C 2.424 178.589 176.094 0.119 0.000 1.053 77 V CA 2.045 64.410 62.300 0.107 0.000 1.027 77 V CB -0.847 31.027 31.823 0.085 0.000 0.646 77 V HN 0.308 nan 8.190 nan 0.000 0.447 78 A N 0.774 123.623 122.820 0.049 0.000 1.902 78 A HA -0.215 4.105 4.320 0.000 0.000 0.217 78 A C 2.551 180.168 177.584 0.055 0.000 1.181 78 A CA 2.230 54.290 52.037 0.039 0.000 0.623 78 A CB -0.910 18.072 19.000 -0.030 0.000 0.818 78 A HN 0.717 nan 8.150 nan 0.000 0.443 79 S N 1.008 116.732 115.700 0.040 0.000 2.440 79 S HA -0.242 4.228 4.470 0.000 0.000 0.240 79 S C 1.779 176.407 174.600 0.048 0.000 1.014 79 S CA 1.356 59.577 58.200 0.035 0.000 0.980 79 S CB -0.611 62.606 63.200 0.027 0.000 0.775 79 S HN 0.763 nan 8.310 nan 0.000 0.499 80 R N 1.409 121.951 120.500 0.070 0.000 2.313 80 R HA 0.330 4.670 4.340 0.000 0.000 0.199 80 R C 1.057 177.400 176.300 0.071 0.000 0.958 80 R CA 0.339 56.479 56.100 0.067 0.000 1.047 80 R CB -0.798 29.546 30.300 0.073 0.000 0.955 80 R HN 0.694 nan 8.270 nan 0.000 0.481 81 I N 0.000 120.623 120.570 0.088 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.353 61.300 0.088 0.000 0.000 81 I CB 0.000 38.090 38.000 0.150 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000