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 3cc4_1_S 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 0.000 174.607 174.600 0.011 0.000 1.055 1 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 1 S CB 0.000 63.130 63.200 -0.116 0.000 0.593 2 W N 3.419 124.719 121.300 -0.001 0.000 2.261 2 W HA 0.587 5.247 4.660 0.000 0.000 0.323 2 W C -0.767 175.750 176.519 -0.004 0.000 1.243 2 W CA -0.378 56.967 57.345 0.000 0.000 1.210 2 W CB 0.067 29.528 29.460 0.003 0.000 1.149 2 W HN 0.462 nan 8.180 nan 0.000 0.562 3 D N 1.646 122.207 120.400 0.269 0.000 2.253 3 D HA 0.168 4.808 4.640 0.000 0.000 0.249 3 D C 1.167 177.658 176.300 0.318 0.000 1.049 3 D CA -0.513 53.580 54.000 0.155 0.000 0.929 3 D CB 2.843 43.700 40.800 0.095 0.000 1.176 3 D HN 0.111 nan 8.370 nan 0.000 0.437 4 V N 1.433 121.464 119.914 0.196 0.000 2.239 4 V HA -0.083 4.037 4.120 0.000 0.000 0.242 4 V C 1.224 177.392 176.094 0.123 0.000 1.038 4 V CA 0.914 63.355 62.300 0.235 0.000 1.002 4 V CB -0.193 31.704 31.823 0.123 0.000 0.641 4 V HN 0.471 nan 8.190 nan 0.000 0.449 5 I N 0.664 121.256 120.570 0.037 0.000 2.396 5 I HA 0.119 4.289 4.170 0.000 0.000 0.289 5 I C 1.161 177.324 176.117 0.078 0.000 1.056 5 I CA 0.231 61.531 61.300 0.000 0.000 1.365 5 I CB 0.902 38.837 38.000 -0.109 0.000 1.407 5 I HN 0.144 nan 8.210 nan 0.000 0.509 6 K N 4.412 124.873 120.400 0.101 0.000 2.063 6 K HA 0.103 4.423 4.320 0.000 0.000 0.204 6 K C -0.200 176.561 176.600 0.268 0.000 1.039 6 K CA 0.742 57.130 56.287 0.169 0.000 0.957 6 K CB 0.200 32.810 32.500 0.184 0.000 0.764 6 K HN 0.822 nan 8.250 nan 0.000 0.447 7 H N -2.912 116.275 119.070 0.195 0.000 3.024 7 H HA 0.325 4.881 4.556 0.000 0.000 0.324 7 H C -3.239 172.271 175.328 0.303 0.000 1.347 7 H CA -2.007 54.173 56.048 0.219 0.000 1.182 7 H CB 0.983 30.827 29.762 0.137 0.000 1.889 7 H HN -0.242 nan 8.280 nan 0.000 0.528 8 P HA 0.091 nan 4.420 nan 0.000 0.275 8 P C -0.786 176.553 177.300 0.065 0.000 1.227 8 P CA -0.147 63.005 63.100 0.087 0.000 0.781 8 P CB 0.419 32.131 31.700 0.021 0.000 0.906 9 H N 3.135 122.113 119.070 -0.154 0.000 2.820 9 H HA 0.293 4.849 4.556 0.000 0.000 0.278 9 H C -0.989 174.283 175.328 -0.094 0.000 1.142 9 H CA -0.310 55.690 56.048 -0.080 0.000 1.346 9 H CB 0.452 30.152 29.762 -0.104 0.000 1.438 9 H HN 0.096 nan 8.280 nan 0.000 0.473 10 V N 6.762 126.540 119.914 -0.227 0.000 2.304 10 V HA 0.392 4.512 4.120 0.000 0.000 0.278 10 V C -0.447 175.518 176.094 -0.215 0.000 1.018 10 V CA 0.003 62.197 62.300 -0.178 0.000 0.814 10 V CB 0.974 32.734 31.823 -0.106 0.000 1.021 10 V HN 0.915 nan 8.190 nan 0.000 0.440 11 T N 1.648 116.091 114.554 -0.185 0.000 2.831 11 T HA 0.551 4.901 4.350 0.000 0.000 0.287 11 T C 0.678 175.335 174.700 -0.071 0.000 1.070 11 T CA -0.108 61.913 62.100 -0.131 0.000 1.010 11 T CB 1.696 70.492 68.868 -0.121 0.000 1.264 11 T HN 0.434 nan 8.240 nan 0.000 0.532 12 E N 0.391 120.565 120.200 -0.044 0.000 2.077 12 E HA -0.063 4.287 4.350 0.000 0.000 0.193 12 E C 1.950 178.535 176.600 -0.025 0.000 0.989 12 E CA 1.068 57.449 56.400 -0.032 0.000 0.800 12 E CB -0.099 29.593 29.700 -0.013 0.000 0.746 12 E HN 0.658 nan 8.360 nan 0.000 0.452 13 K N 0.416 120.815 120.400 -0.000 0.000 2.148 13 K HA -0.018 4.302 4.320 0.000 0.000 0.204 13 K C 2.035 178.633 176.600 -0.004 0.000 1.050 13 K CA 0.943 57.239 56.287 0.014 0.000 0.942 13 K CB -0.058 32.464 32.500 0.037 0.000 0.724 13 K HN 0.163 nan 8.250 nan 0.000 0.446 14 A N 0.708 123.524 122.820 -0.006 0.000 1.968 14 A HA -0.105 4.215 4.320 0.000 0.000 0.217 14 A C 1.963 179.490 177.584 -0.095 0.000 1.169 14 A CA 1.025 53.043 52.037 -0.031 0.000 0.638 14 A CB -0.228 18.764 19.000 -0.015 0.000 0.812 14 A HN 0.224 nan 8.150 nan 0.000 0.446 15 M N 0.094 119.629 119.600 -0.109 0.000 2.236 15 M HA -0.023 4.457 4.480 0.000 0.000 0.266 15 M C 1.456 177.609 176.300 -0.244 0.000 1.070 15 M CA 0.908 56.111 55.300 -0.161 0.000 1.137 15 M CB -1.605 30.909 32.600 -0.145 0.000 1.378 15 M HN 0.341 nan 8.290 nan 0.000 0.426 16 N N 1.194 119.774 118.700 -0.200 0.000 2.166 16 N HA -0.139 4.601 4.740 0.000 0.000 0.186 16 N C 1.168 176.569 175.510 -0.182 0.000 1.019 16 N CA 1.255 54.154 53.050 -0.252 0.000 0.856 16 N CB -0.328 38.170 38.487 0.018 0.000 0.993 16 N HN 0.304 nan 8.380 nan 0.000 0.426 17 D N 0.027 120.373 120.400 -0.090 0.000 2.224 17 D HA -0.037 4.603 4.640 0.000 0.000 0.205 17 D C 1.878 178.125 176.300 -0.089 0.000 0.965 17 D CA 0.360 54.332 54.000 -0.047 0.000 0.852 17 D CB -0.004 40.774 40.800 -0.038 0.000 0.947 17 D HN 0.255 nan 8.370 nan 0.000 0.494 18 M N 0.056 119.565 119.600 -0.153 0.000 2.193 18 M HA -0.108 4.372 4.480 0.000 0.000 0.265 18 M C 0.848 177.041 176.300 -0.178 0.000 1.071 18 M CA 1.311 56.518 55.300 -0.156 0.000 1.140 18 M CB 0.299 32.798 32.600 -0.168 0.000 1.369 18 M HN -0.201 nan 8.290 nan 0.000 0.423 19 D N -0.055 120.150 120.400 -0.324 0.000 2.103 19 D HA -0.067 4.573 4.640 0.000 0.000 0.199 19 D C 1.736 177.903 176.300 -0.222 0.000 0.978 19 D CA 1.558 55.317 54.000 -0.401 0.000 0.829 19 D CB -0.262 40.061 40.800 -0.794 0.000 0.981 19 D HN 0.445 nan 8.370 nan 0.000 0.464 20 F N 0.193 120.133 119.950 -0.016 0.000 2.374 20 F HA 0.171 4.698 4.527 0.000 0.000 0.291 20 F C 2.163 177.956 175.800 -0.012 0.000 1.084 20 F CA 0.125 58.117 58.000 -0.012 0.000 1.413 20 F CB 0.223 39.216 39.000 -0.011 0.000 1.099 20 F HN -0.216 nan 8.300 nan 0.000 0.534 21 Q N -0.121 119.762 119.800 0.139 0.000 2.217 21 Q HA 0.078 4.418 4.340 0.000 0.000 0.217 21 Q C -0.203 175.816 176.000 0.033 0.000 0.844 21 Q CA -0.122 55.729 55.803 0.080 0.000 0.957 21 Q CB 0.397 29.177 28.738 0.070 0.000 1.127 21 Q HN 0.212 nan 8.270 nan 0.000 0.503 22 N N 1.672 120.378 118.700 0.009 0.000 2.735 22 N HA -0.164 4.576 4.740 0.000 0.000 0.248 22 N C -1.527 173.971 175.510 -0.020 0.000 1.083 22 N CA 0.845 53.889 53.050 -0.010 0.000 0.703 22 N CB -0.611 37.880 38.487 0.006 0.000 1.005 22 N HN 0.164 nan 8.380 nan 0.000 0.550 23 K N 0.290 120.668 120.400 -0.037 0.000 2.221 23 K HA 0.534 4.854 4.320 0.000 0.000 0.258 23 K C -0.270 176.268 176.600 -0.102 0.000 0.944 23 K CA -0.689 55.570 56.287 -0.046 0.000 0.823 23 K CB 1.585 34.067 32.500 -0.030 0.000 1.113 23 K HN 0.066 nan 8.250 nan 0.000 0.431 24 L N 2.701 123.847 121.223 -0.127 0.000 2.317 24 L HA 0.366 4.706 4.340 0.000 0.000 0.281 24 L C -0.277 176.374 176.870 -0.365 0.000 1.024 24 L CA -0.759 53.902 54.840 -0.299 0.000 0.810 24 L CB 1.715 43.560 42.059 -0.356 0.000 1.240 24 L HN 0.469 nan 8.230 nan 0.000 0.427 25 Q N 2.541 122.053 119.800 -0.481 0.000 2.293 25 Q HA 0.593 4.933 4.340 0.000 0.000 0.261 25 Q C -1.540 174.125 176.000 -0.558 0.000 0.960 25 Q CA -0.397 55.200 55.803 -0.343 0.000 0.882 25 Q CB 2.335 30.999 28.738 -0.123 0.000 1.275 25 Q HN 0.356 nan 8.270 nan 0.000 0.445 26 F N 0.173 120.100 119.950 -0.039 0.000 2.577 26 F HA 0.649 5.176 4.527 0.000 0.000 0.318 26 F C -0.214 175.516 175.800 -0.116 0.000 1.065 26 F CA -1.158 56.807 58.000 -0.059 0.000 0.929 26 F CB 1.650 40.627 39.000 -0.039 0.000 1.237 26 F HN 0.484 nan 8.300 nan 0.000 0.468 27 A N 2.241 125.060 122.820 -0.001 0.000 2.253 27 A HA 0.714 5.034 4.320 0.000 0.000 0.316 27 A C -0.609 176.949 177.584 -0.043 0.000 1.327 27 A CA -0.521 51.437 52.037 -0.132 0.000 0.917 27 A CB 0.053 18.782 19.000 -0.451 0.000 1.162 27 A HN 0.718 nan 8.150 nan 0.000 0.535 28 V N -0.022 119.894 119.914 0.002 0.000 3.177 28 V HA 0.545 4.665 4.120 0.000 0.000 0.319 28 V C 0.087 176.179 176.094 -0.003 0.000 1.125 28 V CA -1.137 61.175 62.300 0.021 0.000 1.029 28 V CB 1.398 33.240 31.823 0.032 0.000 1.119 28 V HN 0.740 nan 8.190 nan 0.000 0.452 29 D N 0.967 121.367 120.400 -0.001 0.000 2.390 29 D HA 0.054 4.694 4.640 0.000 0.000 0.249 29 D C 0.485 176.672 176.300 -0.189 0.000 1.144 29 D CA 0.481 54.412 54.000 -0.115 0.000 0.880 29 D CB 1.618 42.322 40.800 -0.161 0.000 1.182 29 D HN 0.920 nan 8.370 nan 0.000 0.451 30 D N 2.251 122.525 120.400 -0.210 0.000 2.403 30 D HA -0.133 4.507 4.640 0.000 0.000 0.227 30 D C 1.148 177.312 176.300 -0.226 0.000 0.995 30 D CA 0.796 54.689 54.000 -0.178 0.000 0.928 30 D CB 0.064 40.784 40.800 -0.133 0.000 0.887 30 D HN 0.293 nan 8.370 nan 0.000 0.529 31 R N -0.039 120.213 120.500 -0.414 0.000 2.290 31 R HA 0.349 4.689 4.340 0.000 0.000 0.197 31 R C 0.433 176.630 176.300 -0.172 0.000 0.913 31 R CA 0.168 56.026 56.100 -0.403 0.000 1.040 31 R CB 0.480 30.304 30.300 -0.793 0.000 0.992 31 R HN 0.138 nan 8.270 nan 0.000 0.500 32 A N 1.899 124.651 122.820 -0.114 0.000 2.409 32 A HA 0.300 4.620 4.320 0.000 0.000 0.262 32 A C 0.502 178.129 177.584 0.071 0.000 1.113 32 A CA -0.380 51.735 52.037 0.129 0.000 0.790 32 A CB 0.465 19.572 19.000 0.179 0.000 1.046 32 A HN 0.284 nan 8.150 nan 0.000 0.496 33 S N 2.370 118.127 115.700 0.094 0.000 2.681 33 S HA 0.306 4.776 4.470 0.000 0.000 0.270 33 S C 0.894 175.521 174.600 0.046 0.000 1.209 33 S CA -0.284 57.949 58.200 0.055 0.000 0.988 33 S CB 0.852 64.085 63.200 0.055 0.000 1.006 33 S HN 0.653 nan 8.310 nan 0.000 0.558 34 K N 0.612 121.031 120.400 0.032 0.000 2.063 34 K HA -0.060 4.260 4.320 0.000 0.000 0.208 34 K C 2.216 178.833 176.600 0.028 0.000 1.048 34 K CA 1.464 57.768 56.287 0.028 0.000 0.928 34 K CB -0.946 31.567 32.500 0.021 0.000 0.713 34 K HN 0.818 nan 8.250 nan 0.000 0.442 35 G N 1.030 109.846 108.800 0.028 0.000 2.422 35 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 35 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 35 G C 1.141 176.055 174.900 0.024 0.000 1.140 35 G CA 0.565 45.679 45.100 0.023 0.000 0.775 35 G HN 0.323 nan 8.290 nan 0.000 0.545 36 E N -0.159 120.063 120.200 0.037 0.000 2.158 36 E HA -0.012 4.338 4.350 0.000 0.000 0.191 36 E C 2.644 179.262 176.600 0.029 0.000 0.982 36 E CA 0.459 56.883 56.400 0.040 0.000 0.823 36 E CB 0.077 29.827 29.700 0.084 0.000 0.766 36 E HN 0.311 nan 8.360 nan 0.000 0.468 37 V N 1.295 121.227 119.914 0.031 0.000 2.453 37 V HA -0.198 3.922 4.120 0.000 0.000 0.247 37 V C 2.275 178.361 176.094 -0.013 0.000 1.048 37 V CA 1.633 63.936 62.300 0.005 0.000 1.049 37 V CB -0.541 31.294 31.823 0.020 0.000 0.672 37 V HN 0.280 nan 8.190 nan 0.000 0.457 38 A N 0.217 123.042 122.820 0.008 0.000 1.877 38 A HA -0.237 4.083 4.320 0.000 0.000 0.216 38 A C 2.011 179.599 177.584 0.006 0.000 1.186 38 A CA 2.044 54.088 52.037 0.013 0.000 0.620 38 A CB -0.638 18.374 19.000 0.019 0.000 0.822 38 A HN 0.509 nan 8.150 nan 0.000 0.443 39 D N 0.124 120.524 120.400 0.001 0.000 2.097 39 D HA -0.067 4.573 4.640 0.000 0.000 0.195 39 D C 2.233 178.524 176.300 -0.015 0.000 0.989 39 D CA 1.667 55.663 54.000 -0.006 0.000 0.827 39 D CB -0.541 40.253 40.800 -0.011 0.000 0.966 39 D HN 0.412 nan 8.370 nan 0.000 0.456 40 A N 0.525 123.327 122.820 -0.030 0.000 1.933 40 A HA -0.128 4.193 4.320 0.000 0.000 0.218 40 A C 2.473 180.031 177.584 -0.043 0.000 1.175 40 A CA 1.165 53.172 52.037 -0.050 0.000 0.628 40 A CB -0.593 18.369 19.000 -0.063 0.000 0.814 40 A HN 0.166 nan 8.150 nan 0.000 0.444 41 V N -0.105 119.788 119.914 -0.035 0.000 2.548 41 V HA -0.196 3.924 4.120 0.000 0.000 0.249 41 V C 2.272 178.459 176.094 0.155 0.000 1.055 41 V CA 1.997 64.327 62.300 0.050 0.000 1.065 41 V CB -0.702 31.092 31.823 -0.049 0.000 0.681 41 V HN 0.622 nan 8.190 nan 0.000 0.462 42 E N 0.007 120.250 120.200 0.071 0.000 2.112 42 E HA -0.177 4.173 4.350 0.000 0.000 0.190 42 E C 2.124 178.751 176.600 0.044 0.000 0.979 42 E CA 1.040 57.480 56.400 0.066 0.000 0.814 42 E CB -0.019 29.703 29.700 0.036 0.000 0.762 42 E HN 0.669 nan 8.360 nan 0.000 0.460 43 E N 0.197 120.403 120.200 0.009 0.000 2.285 43 E HA -0.082 4.268 4.350 0.000 0.000 0.194 43 E C 1.988 178.549 176.600 -0.066 0.000 0.997 43 E CA 0.456 56.841 56.400 -0.026 0.000 0.845 43 E CB 0.278 29.955 29.700 -0.039 0.000 0.782 43 E HN 0.080 nan 8.360 nan 0.000 0.491 44 Q N -1.058 118.680 119.800 -0.103 0.000 2.349 44 Q HA 0.031 4.371 4.340 0.000 0.000 0.209 44 Q C 0.848 176.596 176.000 -0.420 0.000 0.920 44 Q CA 0.839 56.462 55.803 -0.299 0.000 0.901 44 Q CB 0.524 28.981 28.738 -0.468 0.000 1.021 44 Q HN 0.419 nan 8.270 nan 0.000 0.519 45 Y N -0.224 120.075 120.300 -0.001 0.000 2.430 45 Y HA 0.128 4.678 4.550 0.000 0.000 0.248 45 Y C -0.130 175.784 175.900 0.022 0.000 1.108 45 Y CA -0.265 57.851 58.100 0.027 0.000 1.264 45 Y CB 0.766 39.263 38.460 0.061 0.000 1.172 45 Y HN 0.028 nan 8.280 nan 0.000 0.520 46 D N 0.995 121.471 120.400 0.127 0.000 2.956 46 D HA -0.120 4.520 4.640 0.000 0.000 0.240 46 D C -0.861 175.495 176.300 0.092 0.000 1.141 46 D CA 0.825 54.873 54.000 0.080 0.000 0.820 46 D CB -0.854 39.975 40.800 0.049 0.000 0.988 46 D HN 0.181 nan 8.370 nan 0.000 0.417 47 V N -1.842 118.131 119.914 0.097 0.000 3.156 47 V HA 0.888 5.008 4.120 0.000 0.000 0.310 47 V C 0.303 176.432 176.094 0.058 0.000 1.234 47 V CA -0.571 61.776 62.300 0.078 0.000 1.065 47 V CB 2.334 34.210 31.823 0.089 0.000 1.088 47 V HN 0.145 nan 8.190 nan 0.000 0.451 48 T N 1.059 115.640 114.554 0.046 0.000 2.815 48 T HA 0.615 4.965 4.350 0.000 0.000 0.289 48 T C -0.543 174.178 174.700 0.036 0.000 1.000 48 T CA -0.266 61.855 62.100 0.036 0.000 0.958 48 T CB 1.266 70.150 68.868 0.028 0.000 0.944 48 T HN 0.677 nan 8.240 nan 0.000 0.442 49 V N 4.205 124.141 119.914 0.036 0.000 2.432 49 V HA 0.238 4.358 4.120 0.000 0.000 0.275 49 V C 0.976 177.087 176.094 0.028 0.000 1.043 49 V CA -0.298 62.024 62.300 0.036 0.000 0.925 49 V CB 1.404 33.251 31.823 0.040 0.000 0.985 49 V HN 0.832 nan 8.190 nan 0.000 0.466 50 E N 2.601 122.817 120.200 0.027 0.000 2.132 50 E HA 0.104 4.454 4.350 0.000 0.000 0.193 50 E C 0.527 177.140 176.600 0.021 0.000 0.951 50 E CA 0.493 56.906 56.400 0.022 0.000 0.843 50 E CB 0.553 30.265 29.700 0.020 0.000 0.807 50 E HN 0.736 nan 8.360 nan 0.000 0.467 51 Q N 0.198 120.013 119.800 0.024 0.000 2.345 51 Q HA 0.444 4.784 4.340 0.000 0.000 0.275 51 Q C -1.773 174.244 176.000 0.028 0.000 1.063 51 Q CA -0.485 55.332 55.803 0.023 0.000 0.819 51 Q CB 2.617 31.366 28.738 0.018 0.000 1.356 51 Q HN -0.140 nan 8.270 nan 0.000 0.418 52 V N 3.259 123.189 119.914 0.027 0.000 2.540 52 V HA 0.511 4.631 4.120 0.000 0.000 0.302 52 V C -0.696 175.412 176.094 0.023 0.000 1.035 52 V CA -0.813 61.507 62.300 0.033 0.000 0.873 52 V CB 1.901 33.746 31.823 0.036 0.000 0.992 52 V HN 0.755 nan 8.190 nan 0.000 0.428 53 N N 2.625 121.337 118.700 0.020 0.000 2.442 53 N HA 0.520 5.260 4.740 0.000 0.000 0.274 53 N C -0.413 175.099 175.510 0.004 0.000 1.002 53 N CA -0.304 52.751 53.050 0.009 0.000 0.910 53 N CB 2.643 41.132 38.487 0.004 0.000 1.244 53 N HN 0.837 nan 8.380 nan 0.000 0.492 54 T N -0.622 113.932 114.554 -0.000 0.000 2.945 54 T HA 0.467 4.817 4.350 0.000 0.000 0.286 54 T C -0.338 174.350 174.700 -0.020 0.000 1.025 54 T CA -0.728 61.366 62.100 -0.009 0.000 1.039 54 T CB 2.626 71.492 68.868 -0.004 0.000 1.068 54 T HN 0.448 nan 8.240 nan 0.000 0.497 55 Q N 0.930 120.711 119.800 -0.032 0.000 2.327 55 Q HA 0.228 4.568 4.340 0.000 0.000 0.265 55 Q C -1.691 174.283 176.000 -0.043 0.000 0.993 55 Q CA -0.699 55.081 55.803 -0.038 0.000 0.885 55 Q CB 1.718 30.427 28.738 -0.048 0.000 1.379 55 Q HN 0.723 nan 8.270 nan 0.000 0.408 56 N N 2.805 121.483 118.700 -0.036 0.000 2.469 56 N HA 0.174 4.914 4.740 0.000 0.000 0.239 56 N C -0.817 174.673 175.510 -0.033 0.000 1.053 56 N CA 0.198 53.226 53.050 -0.036 0.000 0.937 56 N CB 1.281 39.749 38.487 -0.033 0.000 1.163 56 N HN 0.529 nan 8.380 nan 0.000 0.509 57 T N 1.999 116.531 114.554 -0.037 0.000 2.856 57 T HA 0.077 4.427 4.350 0.000 0.000 0.306 57 T C 1.748 176.440 174.700 -0.013 0.000 1.062 57 T CA -0.177 61.906 62.100 -0.029 0.000 1.083 57 T CB 0.730 69.576 68.868 -0.035 0.000 0.984 57 T HN 0.235 nan 8.240 nan 0.000 0.542 58 M N 2.031 121.628 119.600 -0.005 0.000 2.726 58 M HA 0.064 4.544 4.480 0.000 0.000 0.211 58 M C 0.113 176.418 176.300 0.009 0.000 1.190 58 M CA 0.470 55.770 55.300 0.001 0.000 1.000 58 M CB -0.953 31.649 32.600 0.003 0.000 1.790 58 M HN 0.461 nan 8.290 nan 0.000 0.467 59 D N -0.879 119.528 120.400 0.012 0.000 2.469 59 D HA 0.284 4.924 4.640 0.000 0.000 0.213 59 D C 1.514 177.824 176.300 0.016 0.000 1.135 59 D CA 0.585 54.599 54.000 0.023 0.000 0.834 59 D CB 0.843 41.670 40.800 0.046 0.000 1.009 59 D HN 0.462 nan 8.370 nan 0.000 0.507 60 G N 1.284 110.085 108.800 0.002 0.000 2.205 60 G HA2 -0.272 3.688 3.960 0.000 0.000 0.261 60 G HA3 -0.272 3.688 3.960 0.000 0.000 0.261 60 G C 0.284 175.175 174.900 -0.015 0.000 0.980 60 G CA 0.197 45.292 45.100 -0.008 0.000 0.632 60 G HN 0.385 nan 8.290 nan 0.000 0.533 61 E N -0.297 119.900 120.200 -0.005 0.000 2.243 61 E HA 0.609 4.959 4.350 0.000 0.000 0.260 61 E C -0.226 176.356 176.600 -0.030 0.000 0.985 61 E CA -0.917 55.476 56.400 -0.010 0.000 0.858 61 E CB 1.469 31.185 29.700 0.026 0.000 1.210 61 E HN 0.159 nan 8.360 nan 0.000 0.411 62 K N 1.562 121.938 120.400 -0.040 0.000 2.235 62 K HA 0.217 4.537 4.320 0.000 0.000 0.266 62 K C -0.989 175.578 176.600 -0.055 0.000 0.980 62 K CA -0.517 55.742 56.287 -0.048 0.000 0.849 62 K CB 1.146 33.617 32.500 -0.047 0.000 1.098 62 K HN 0.267 nan 8.250 nan 0.000 0.445 63 K N 2.665 123.016 120.400 -0.082 0.000 2.185 63 K HA 0.451 4.771 4.320 0.000 0.000 0.269 63 K C -1.486 175.075 176.600 -0.065 0.000 0.987 63 K CA -0.525 55.685 56.287 -0.127 0.000 0.865 63 K CB 1.515 33.867 32.500 -0.247 0.000 1.090 63 K HN 0.631 nan 8.250 nan 0.000 0.450 64 A N 3.775 126.587 122.820 -0.013 0.000 2.318 64 A HA 0.437 4.757 4.320 0.000 0.000 0.317 64 A C -1.064 176.550 177.584 0.049 0.000 1.159 64 A CA -0.759 51.303 52.037 0.040 0.000 0.799 64 A CB 1.312 20.370 19.000 0.098 0.000 1.194 64 A HN 0.479 nan 8.150 nan 0.000 0.479 65 V N 3.980 123.906 119.914 0.021 0.000 2.288 65 V HA 0.230 4.350 4.120 0.000 0.000 0.266 65 V C -0.135 175.981 176.094 0.038 0.000 1.048 65 V CA -0.413 61.890 62.300 0.006 0.000 0.842 65 V CB 0.794 32.608 31.823 -0.015 0.000 1.064 65 V HN 0.583 nan 8.190 nan 0.000 0.472 66 V N 5.793 125.750 119.914 0.072 0.000 2.364 66 V HA 0.383 4.503 4.120 0.000 0.000 0.272 66 V C 0.528 176.651 176.094 0.049 0.000 1.036 66 V CA -0.508 61.848 62.300 0.094 0.000 0.880 66 V CB 1.132 33.084 31.823 0.214 0.000 0.991 66 V HN 0.805 nan 8.190 nan 0.000 0.460 67 R N 5.032 125.553 120.500 0.036 0.000 2.254 67 R HA 0.585 4.925 4.340 0.000 0.000 0.318 67 R C -0.766 175.551 176.300 0.027 0.000 1.031 67 R CA -0.481 55.633 56.100 0.023 0.000 0.905 67 R CB 0.680 30.992 30.300 0.020 0.000 1.050 67 R HN 0.670 nan 8.270 nan 0.000 0.456 68 L N 2.149 123.385 121.223 0.020 0.000 2.400 68 L HA 0.392 4.732 4.340 0.000 0.000 0.264 68 L C 0.739 177.620 176.870 0.020 0.000 1.061 68 L CA -0.847 54.006 54.840 0.023 0.000 0.799 68 L CB 1.565 43.634 42.059 0.017 0.000 1.240 68 L HN 0.733 nan 8.230 nan 0.000 0.461 69 S N -1.063 114.650 115.700 0.021 0.000 2.624 69 S HA 0.124 4.594 4.470 0.000 0.000 0.263 69 S C 0.611 175.221 174.600 0.017 0.000 1.287 69 S CA -0.604 57.608 58.200 0.019 0.000 0.990 69 S CB 0.914 64.126 63.200 0.020 0.000 0.950 69 S HN 0.651 nan 8.310 nan 0.000 0.561 70 E N 0.273 120.482 120.200 0.016 0.000 2.409 70 E HA -0.113 4.237 4.350 0.000 0.000 0.198 70 E C 0.697 177.306 176.600 0.016 0.000 1.024 70 E CA 1.071 57.481 56.400 0.016 0.000 0.861 70 E CB -0.235 29.474 29.700 0.015 0.000 0.788 70 E HN 0.692 nan 8.360 nan 0.000 0.521 71 D N 0.702 121.112 120.400 0.016 0.000 2.183 71 D HA -0.052 4.588 4.640 0.000 0.000 0.203 71 D C 0.066 176.377 176.300 0.018 0.000 0.969 71 D CA 0.879 54.890 54.000 0.017 0.000 0.842 71 D CB 0.156 40.966 40.800 0.018 0.000 0.957 71 D HN 0.067 nan 8.370 nan 0.000 0.484 72 D N 0.574 120.986 120.400 0.020 0.000 2.177 72 D HA 0.208 4.848 4.640 0.000 0.000 0.247 72 D C -0.828 175.480 176.300 0.013 0.000 1.063 72 D CA -0.303 53.710 54.000 0.021 0.000 0.867 72 D CB 1.734 42.550 40.800 0.027 0.000 1.168 72 D HN -0.093 nan 8.370 nan 0.000 0.445 73 D N 0.239 120.645 120.400 0.010 0.000 2.392 73 D HA 0.380 5.020 4.640 0.000 0.000 0.228 73 D C 0.734 177.027 176.300 -0.012 0.000 1.074 73 D CA -0.669 53.331 54.000 -0.000 0.000 0.838 73 D CB 1.494 42.295 40.800 0.002 0.000 1.067 73 D HN 0.297 nan 8.370 nan 0.000 0.511 74 A N 3.589 126.392 122.820 -0.028 0.000 1.940 74 A HA -0.247 4.073 4.320 0.000 0.000 0.219 74 A C 1.822 179.366 177.584 -0.067 0.000 1.176 74 A CA 1.503 53.507 52.037 -0.056 0.000 0.631 74 A CB -0.431 18.526 19.000 -0.071 0.000 0.814 74 A HN 0.745 nan 8.150 nan 0.000 0.446 75 Q N -0.642 119.123 119.800 -0.057 0.000 2.124 75 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 75 Q C 1.865 177.844 176.000 -0.035 0.000 0.977 75 Q CA 1.611 57.379 55.803 -0.058 0.000 0.850 75 Q CB -0.180 28.525 28.738 -0.054 0.000 0.901 75 Q HN 0.776 nan 8.270 nan 0.000 0.429 76 E N -0.068 120.121 120.200 -0.018 0.000 2.216 76 E HA -0.088 4.262 4.350 0.000 0.000 0.192 76 E C 1.953 178.562 176.600 0.015 0.000 0.988 76 E CA 0.753 57.153 56.400 0.001 0.000 0.834 76 E CB 0.289 29.994 29.700 0.008 0.000 0.772 76 E HN 0.123 nan 8.360 nan 0.000 0.479 77 V N 0.970 120.888 119.914 0.007 0.000 2.591 77 V HA -0.127 3.993 4.120 0.000 0.000 0.249 77 V C 2.174 178.280 176.094 0.020 0.000 1.053 77 V CA 1.642 63.960 62.300 0.030 0.000 1.068 77 V CB -0.270 31.549 31.823 -0.006 0.000 0.689 77 V HN 0.265 nan 8.190 nan 0.000 0.462 78 A N 0.660 123.461 122.820 -0.033 0.000 2.016 78 A HA -0.090 4.230 4.320 0.000 0.000 0.217 78 A C 2.468 180.051 177.584 -0.001 0.000 1.162 78 A CA 1.502 53.514 52.037 -0.042 0.000 0.662 78 A CB -0.431 18.510 19.000 -0.098 0.000 0.812 78 A HN 0.633 nan 8.150 nan 0.000 0.450 79 S N 0.975 116.677 115.700 0.002 0.000 2.406 79 S HA -0.181 4.289 4.470 0.000 0.000 0.228 79 S C 1.973 176.592 174.600 0.030 0.000 1.020 79 S CA 0.914 59.119 58.200 0.009 0.000 0.965 79 S CB -0.492 62.708 63.200 0.001 0.000 0.798 79 S HN 0.771 nan 8.310 nan 0.000 0.488 80 R N 1.549 122.079 120.500 0.051 0.000 2.189 80 R HA 0.199 4.539 4.340 0.000 0.000 0.218 80 R C 1.029 177.377 176.300 0.080 0.000 1.074 80 R CA 0.708 56.846 56.100 0.063 0.000 0.991 80 R CB -0.931 29.412 30.300 0.073 0.000 0.883 80 R HN 0.640 nan 8.270 nan 0.000 0.457 81 I N 0.000 120.635 120.570 0.108 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.378 61.300 0.130 0.000 0.000 81 I CB 0.000 38.151 38.000 0.252 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000