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 1l0l_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPAAYEN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.873 174.900 -0.045 0.000 0.946 1 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 2 R N -0.257 120.206 120.500 -0.061 0.000 2.740 2 R HA 0.679 5.019 4.340 0.000 0.000 0.282 2 R C -1.110 175.136 176.300 -0.090 0.000 0.969 2 R CA -0.847 55.213 56.100 -0.067 0.000 0.918 2 R CB 1.827 32.079 30.300 -0.081 0.000 1.175 2 R HN 0.649 nan 8.270 nan 0.000 0.464 3 Q N 1.230 121.007 119.800 -0.039 0.000 2.377 3 Q HA 0.409 4.749 4.340 0.000 0.000 0.271 3 Q C -1.070 174.897 176.000 -0.055 0.000 1.077 3 Q CA -0.935 54.850 55.803 -0.031 0.000 0.820 3 Q CB 1.691 30.491 28.738 0.103 0.000 1.347 3 Q HN 0.353 nan 8.270 nan 0.000 0.444 4 F N 1.179 121.142 119.950 0.022 0.000 2.608 4 F HA 0.258 4.785 4.527 0.000 0.000 0.380 4 F C 1.554 177.329 175.800 -0.043 0.000 1.083 4 F CA 2.125 60.121 58.000 -0.006 0.000 1.266 4 F CB 0.520 39.511 39.000 -0.015 0.000 1.076 4 F HN 0.921 nan 8.300 nan 0.000 0.574 5 G N 2.020 110.887 108.800 0.111 0.000 2.253 5 G HA2 -0.262 3.698 3.960 0.000 0.000 0.209 5 G HA3 -0.262 3.698 3.960 0.000 0.000 0.209 5 G C 0.309 175.049 174.900 -0.266 0.000 0.997 5 G CA -0.077 44.962 45.100 -0.101 0.000 0.640 5 G HN 0.781 nan 8.290 nan 0.000 0.496 6 H N -0.204 118.879 119.070 0.021 0.000 2.750 6 H HA 0.486 5.042 4.556 0.000 0.000 0.252 6 H C 2.006 177.319 175.328 -0.024 0.000 1.176 6 H CA -0.353 55.693 56.048 -0.004 0.000 0.987 6 H CB 0.372 30.127 29.762 -0.012 0.000 1.810 6 H HN 0.294 nan 8.280 nan 0.000 0.630 7 L N -0.780 120.481 121.223 0.064 0.000 2.013 7 L HA 0.120 4.460 4.340 0.000 0.000 0.204 7 L C 0.944 177.825 176.870 0.019 0.000 1.081 7 L CA 1.050 55.897 54.840 0.012 0.000 0.751 7 L CB 0.221 42.264 42.059 -0.026 0.000 0.901 7 L HN 0.146 nan 8.230 nan 0.000 0.440 8 T N -1.946 112.620 114.554 0.020 0.000 2.718 8 T HA 0.268 4.618 4.350 0.000 0.000 0.306 8 T C -1.520 173.184 174.700 0.007 0.000 1.485 8 T CA -0.745 61.363 62.100 0.013 0.000 0.997 8 T CB 1.682 70.553 68.868 0.006 0.000 1.504 8 T HN 0.106 nan 8.240 nan 0.000 0.497 9 R N 2.031 122.530 120.500 -0.001 0.000 2.254 9 R HA 0.685 5.025 4.340 0.000 0.000 0.318 9 R C -1.486 174.798 176.300 -0.026 0.000 1.031 9 R CA -0.333 55.758 56.100 -0.015 0.000 0.905 9 R CB 0.379 30.669 30.300 -0.016 0.000 1.050 9 R HN 0.402 nan 8.270 nan 0.000 0.456 10 V N 5.486 125.376 119.914 -0.041 0.000 2.638 10 V HA 0.542 4.662 4.120 0.000 0.000 0.306 10 V C -0.343 175.684 176.094 -0.112 0.000 1.052 10 V CA -0.924 61.344 62.300 -0.054 0.000 0.885 10 V CB 1.872 33.676 31.823 -0.032 0.000 0.999 10 V HN 0.765 nan 8.190 nan 0.000 0.424 11 R N 3.281 123.681 120.500 -0.166 0.000 2.513 11 R HA 0.545 4.885 4.340 0.000 0.000 0.301 11 R C -0.367 175.730 176.300 -0.338 0.000 0.968 11 R CA -0.580 55.271 56.100 -0.415 0.000 0.872 11 R CB 1.291 31.216 30.300 -0.625 0.000 1.177 11 R HN 1.014 nan 8.270 nan 0.000 0.444 12 H N -1.696 117.368 119.070 -0.010 0.000 3.278 12 H HA -0.131 4.425 4.556 0.000 0.000 0.208 12 H C -0.153 175.167 175.328 -0.014 0.000 1.117 12 H CA 0.645 56.686 56.048 -0.011 0.000 1.150 12 H CB -1.662 28.098 29.762 -0.003 0.000 1.146 12 H HN 0.349 nan 8.280 nan 0.000 0.316 13 V N 1.121 121.066 119.914 0.052 0.000 2.417 13 V HA 0.606 4.726 4.120 0.000 0.000 0.291 13 V C 0.358 176.432 176.094 -0.033 0.000 1.024 13 V CA -0.673 61.640 62.300 0.021 0.000 0.861 13 V CB 1.524 33.360 31.823 0.021 0.000 0.985 13 V HN 0.251 nan 8.190 nan 0.000 0.436 14 I N 5.566 126.099 120.570 -0.062 0.000 2.392 14 I HA 0.470 4.640 4.170 0.000 0.000 0.295 14 I C 0.085 176.059 176.117 -0.238 0.000 0.985 14 I CA -0.259 60.920 61.300 -0.202 0.000 1.221 14 I CB 2.001 39.826 38.000 -0.291 0.000 1.366 14 I HN 0.587 nan 8.210 nan 0.000 0.467 15 T N 5.203 119.583 114.554 -0.290 0.000 2.809 15 T HA 0.478 4.828 4.350 0.000 0.000 0.284 15 T C -0.851 173.694 174.700 -0.259 0.000 0.992 15 T CA -0.459 61.534 62.100 -0.180 0.000 0.957 15 T CB 0.467 69.287 68.868 -0.081 0.000 0.942 15 T HN 0.160 nan 8.240 nan 0.000 0.439 16 Y N 1.859 122.159 120.300 0.001 0.000 2.342 16 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 16 Y C 0.905 176.804 175.900 -0.002 0.000 1.067 16 Y CA -0.666 57.434 58.100 -0.000 0.000 1.128 16 Y CB 1.544 40.005 38.460 0.003 0.000 1.200 16 Y HN 0.708 nan 8.280 nan 0.000 0.464 17 S N 2.483 118.266 115.700 0.140 0.000 2.550 17 S HA 0.706 5.176 4.470 0.000 0.000 0.270 17 S C -1.599 173.036 174.600 0.059 0.000 1.145 17 S CA -1.036 57.210 58.200 0.077 0.000 0.852 17 S CB 1.312 64.534 63.200 0.036 0.000 1.119 17 S HN 0.593 nan 8.310 nan 0.000 0.465 18 L N 1.597 122.843 121.223 0.039 0.000 2.334 18 L HA 0.636 4.976 4.340 0.000 0.000 0.270 18 L C 0.617 177.501 176.870 0.024 0.000 1.018 18 L CA -0.787 54.072 54.840 0.032 0.000 0.811 18 L CB 2.035 44.108 42.059 0.024 0.000 1.271 18 L HN 0.933 nan 8.230 nan 0.000 0.443 19 S N 1.715 117.439 115.700 0.040 0.000 2.564 19 S HA 0.194 4.664 4.470 0.000 0.000 0.278 19 S C -1.668 172.950 174.600 0.031 0.000 1.333 19 S CA -1.127 57.111 58.200 0.063 0.000 1.048 19 S CB 1.081 64.351 63.200 0.116 0.000 0.900 19 S HN 0.363 nan 8.310 nan 0.000 0.505 20 P HA -0.062 nan 4.420 nan 0.000 0.215 20 P C 0.717 177.904 177.300 -0.188 0.000 1.153 20 P CA 1.349 64.344 63.100 -0.174 0.000 0.853 20 P CB -0.102 31.394 31.700 -0.340 0.000 0.788 21 F N -0.772 119.165 119.950 -0.022 0.000 2.722 21 F HA -0.030 4.497 4.527 0.000 0.000 0.298 21 F C 2.040 177.832 175.800 -0.014 0.000 1.175 21 F CA 0.862 58.851 58.000 -0.018 0.000 1.462 21 F CB -0.548 38.444 39.000 -0.014 0.000 1.111 21 F HN -0.015 nan 8.300 nan 0.000 0.592 22 E N -0.271 119.991 120.200 0.105 0.000 2.490 22 E HA 0.067 4.417 4.350 0.000 0.000 0.209 22 E C 0.482 177.097 176.600 0.024 0.000 0.971 22 E CA -0.053 56.387 56.400 0.066 0.000 0.988 22 E CB 0.405 30.142 29.700 0.062 0.000 1.029 22 E HN 0.498 nan 8.360 nan 0.000 0.496 23 Q N -0.965 118.831 119.800 -0.007 0.000 2.572 23 Q HA 0.559 4.899 4.340 0.000 0.000 0.284 23 Q C -0.558 175.409 176.000 -0.054 0.000 1.091 23 Q CA -1.128 54.659 55.803 -0.028 0.000 0.840 23 Q CB 1.451 30.169 28.738 -0.034 0.000 1.433 23 Q HN -0.169 nan 8.270 nan 0.000 0.471 24 R N -0.616 119.849 120.500 -0.059 0.000 2.500 24 R HA 0.513 4.853 4.340 0.000 0.000 0.277 24 R C 0.280 176.496 176.300 -0.140 0.000 1.026 24 R CA 0.222 56.278 56.100 -0.072 0.000 1.058 24 R CB 1.104 31.373 30.300 -0.051 0.000 1.078 24 R HN 0.832 nan 8.270 nan 0.000 0.509 25 A N 1.676 124.366 122.820 -0.216 0.000 2.195 25 A HA 0.127 4.447 4.320 0.000 0.000 0.210 25 A C 0.500 177.625 177.584 -0.765 0.000 1.165 25 A CA 0.548 52.288 52.037 -0.496 0.000 0.806 25 A CB 0.180 18.802 19.000 -0.630 0.000 0.847 25 A HN 0.657 nan 8.150 nan 0.000 0.482 26 F N -1.486 118.405 119.950 -0.099 0.000 2.811 26 F HA 0.250 4.777 4.527 0.000 0.000 0.342 26 F C -1.572 174.189 175.800 -0.065 0.000 1.203 26 F CA -1.525 56.421 58.000 -0.091 0.000 1.173 26 F CB 0.143 39.000 39.000 -0.238 0.000 1.094 26 F HN 0.011 nan 8.300 nan 0.000 0.510 27 P HA -0.269 nan 4.420 nan 0.000 0.233 27 P C -0.032 177.101 177.300 -0.278 0.000 0.771 27 P CA 1.999 64.997 63.100 -0.171 0.000 1.081 27 P CB -0.092 31.550 31.700 -0.097 0.000 0.741 28 H N -3.497 115.620 119.070 0.079 0.000 2.421 28 H HA 0.223 4.779 4.556 0.000 0.000 0.241 28 H C 0.902 176.256 175.328 0.042 0.000 1.428 28 H CA -0.360 55.729 56.048 0.068 0.000 1.136 28 H CB -0.958 28.832 29.762 0.047 0.000 1.612 28 H HN 0.189 nan 8.280 nan 0.000 0.537 29 Y N 0.469 120.721 120.300 -0.080 0.000 2.062 29 Y HA -0.405 4.145 4.550 0.000 0.000 0.276 29 Y C 0.946 176.668 175.900 -0.296 0.000 1.189 29 Y CA 1.894 59.831 58.100 -0.272 0.000 1.130 29 Y CB -0.088 38.023 38.460 -0.581 0.000 0.959 29 Y HN 0.386 nan 8.280 nan 0.000 0.499 30 F N -1.645 118.375 119.950 0.116 0.000 2.274 30 F HA -0.095 4.432 4.527 0.000 0.000 0.288 30 F C 2.488 178.302 175.800 0.024 0.000 1.069 30 F CA 0.663 58.676 58.000 0.022 0.000 1.343 30 F CB -0.816 38.226 39.000 0.069 0.000 1.089 30 F HN -0.185 nan 8.300 nan 0.000 0.517 31 S N 0.584 116.435 115.700 0.251 0.000 2.381 31 S HA -0.273 4.197 4.470 0.000 0.000 0.230 31 S C 1.701 176.351 174.600 0.083 0.000 1.052 31 S CA 1.887 60.186 58.200 0.165 0.000 1.068 31 S CB -0.428 62.893 63.200 0.201 0.000 0.918 31 S HN 0.365 nan 8.310 nan 0.000 0.448 32 K N 0.119 120.561 120.400 0.070 0.000 2.365 32 K HA 0.211 4.531 4.320 0.000 0.000 0.195 32 K C 2.382 178.969 176.600 -0.021 0.000 1.079 32 K CA 0.460 56.752 56.287 0.008 0.000 0.979 32 K CB -0.170 32.327 32.500 -0.005 0.000 0.929 32 K HN 0.338 nan 8.250 nan 0.000 0.523 33 G N 1.712 110.474 108.800 -0.065 0.000 2.414 33 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 33 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 33 G C 1.473 176.326 174.900 -0.078 0.000 1.188 33 G CA 0.674 45.689 45.100 -0.140 0.000 0.783 33 G HN 0.062 nan 8.290 nan 0.000 0.537 34 I N 1.775 122.331 120.570 -0.024 0.000 2.087 34 I HA -0.181 3.989 4.170 0.000 0.000 0.240 34 I C -0.054 176.064 176.117 0.002 0.000 1.054 34 I CA 1.490 62.798 61.300 0.012 0.000 1.311 34 I CB -1.234 36.801 38.000 0.059 0.000 1.024 34 I HN 0.154 nan 8.210 nan 0.000 0.402 35 P HA -0.168 nan 4.420 nan 0.000 0.216 35 P C 1.143 178.439 177.300 -0.006 0.000 1.154 35 P CA 1.592 64.692 63.100 0.000 0.000 0.865 35 P CB -0.186 31.513 31.700 -0.001 0.000 0.789 36 N N -0.742 117.948 118.700 -0.015 0.000 2.106 36 N HA -0.113 4.627 4.740 0.000 0.000 0.188 36 N C 1.842 177.344 175.510 -0.014 0.000 1.029 36 N CA 1.187 54.227 53.050 -0.018 0.000 0.848 36 N CB -1.159 37.311 38.487 -0.027 0.000 1.007 36 N HN 0.063 nan 8.380 nan 0.000 0.423 37 V N 1.556 121.460 119.914 -0.017 0.000 2.358 37 V HA -0.113 4.007 4.120 0.000 0.000 0.246 37 V C 2.128 178.223 176.094 0.001 0.000 1.047 37 V CA 1.134 63.429 62.300 -0.008 0.000 1.035 37 V CB -0.467 31.350 31.823 -0.010 0.000 0.658 37 V HN 0.183 nan 8.190 nan 0.000 0.452 38 L N 0.127 121.351 121.223 0.002 0.000 2.013 38 L HA -0.211 4.129 4.340 0.000 0.000 0.212 38 L C 2.980 179.853 176.870 0.006 0.000 1.073 38 L CA 2.570 57.414 54.840 0.006 0.000 0.753 38 L CB -0.880 41.183 42.059 0.006 0.000 0.890 38 L HN 0.385 nan 8.230 nan 0.000 0.432 39 R N 0.676 121.177 120.500 0.003 0.000 2.096 39 R HA -0.159 4.181 4.340 0.000 0.000 0.235 39 R C 2.373 178.676 176.300 0.005 0.000 1.127 39 R CA 1.368 57.470 56.100 0.003 0.000 0.968 39 R CB -0.014 30.286 30.300 -0.000 0.000 0.861 39 R HN 0.330 nan 8.270 nan 0.000 0.440 40 R N -0.849 119.654 120.500 0.005 0.000 2.153 40 R HA 0.024 4.364 4.340 0.000 0.000 0.218 40 R C 2.168 178.476 176.300 0.013 0.000 1.072 40 R CA 1.516 57.621 56.100 0.008 0.000 0.990 40 R CB -0.107 30.197 30.300 0.007 0.000 0.889 40 R HN 0.193 nan 8.270 nan 0.000 0.452 41 T N 0.828 115.390 114.554 0.013 0.000 2.701 41 T HA -0.094 4.256 4.350 0.000 0.000 0.263 41 T C 1.739 176.450 174.700 0.019 0.000 1.040 41 T CA 1.143 63.254 62.100 0.018 0.000 1.147 41 T CB -0.103 68.775 68.868 0.017 0.000 0.865 41 T HN 0.245 nan 8.240 nan 0.000 0.426 42 R N 1.280 121.789 120.500 0.015 0.000 2.103 42 R HA -0.036 4.304 4.340 0.000 0.000 0.242 42 R C 2.772 179.081 176.300 0.014 0.000 1.142 42 R CA 1.401 57.510 56.100 0.014 0.000 0.960 42 R CB -0.584 29.722 30.300 0.010 0.000 0.858 42 R HN 0.364 nan 8.270 nan 0.000 0.439 43 A N 0.746 123.574 122.820 0.013 0.000 2.070 43 A HA -0.177 4.143 4.320 0.000 0.000 0.220 43 A C 2.338 179.931 177.584 0.016 0.000 1.159 43 A CA 1.587 53.631 52.037 0.012 0.000 0.656 43 A CB -0.539 18.467 19.000 0.010 0.000 0.800 43 A HN 0.704 nan 8.150 nan 0.000 0.453 44 C N -2.105 117.208 119.300 0.021 0.000 3.364 44 C HA 0.402 4.862 4.460 0.000 0.000 0.340 44 C C 2.249 177.260 174.990 0.035 0.000 1.336 44 C CA 0.124 59.158 59.018 0.027 0.000 1.778 44 C CB -1.235 26.523 27.740 0.031 0.000 2.398 44 C HN 0.554 nan 8.230 nan 0.000 0.667 45 I N 1.796 122.388 120.570 0.036 0.000 2.113 45 I HA -0.214 3.956 4.170 0.000 0.000 0.242 45 I C 2.404 178.547 176.117 0.042 0.000 1.064 45 I CA 1.667 62.995 61.300 0.046 0.000 1.320 45 I CB -1.027 36.997 38.000 0.039 0.000 1.028 45 I HN 0.160 nan 8.210 nan 0.000 0.406 46 L N 1.238 122.477 121.223 0.027 0.000 2.127 46 L HA -0.158 4.182 4.340 0.000 0.000 0.211 46 L C 2.903 179.782 176.870 0.014 0.000 1.089 46 L CA 1.866 56.717 54.840 0.019 0.000 0.757 46 L CB -1.355 40.711 42.059 0.011 0.000 0.899 46 L HN 0.517 nan 8.230 nan 0.000 0.434 47 R N -1.310 119.199 120.500 0.016 0.000 2.090 47 R HA 0.057 4.397 4.340 0.000 0.000 0.219 47 R C 2.125 178.428 176.300 0.005 0.000 1.100 47 R CA 0.796 56.898 56.100 0.004 0.000 0.991 47 R CB -0.927 29.374 30.300 0.003 0.000 0.893 47 R HN 0.198 nan 8.270 nan 0.000 0.443 48 V N 2.214 122.155 119.914 0.045 0.000 2.256 48 V HA -0.093 4.027 4.120 0.000 0.000 0.240 48 V C 2.755 178.939 176.094 0.150 0.000 1.036 48 V CA 1.905 64.265 62.300 0.100 0.000 1.008 48 V CB -1.010 30.909 31.823 0.159 0.000 0.648 48 V HN 0.358 nan 8.190 nan 0.000 0.453 49 A N 0.840 123.763 122.820 0.171 0.000 1.903 49 A HA -0.185 4.135 4.320 0.000 0.000 0.219 49 A C 0.583 178.260 177.584 0.156 0.000 1.191 49 A CA 2.509 54.672 52.037 0.209 0.000 0.638 49 A CB -2.080 17.005 19.000 0.141 0.000 0.823 49 A HN 0.556 nan 8.150 nan 0.000 0.451 50 P HA -0.120 nan 4.420 nan 0.000 0.214 50 P C -1.375 175.931 177.300 0.010 0.000 1.163 50 P CA 1.910 65.030 63.100 0.033 0.000 0.883 50 P CB -1.001 30.701 31.700 0.003 0.000 0.788 51 P HA -0.173 nan 4.420 nan 0.000 0.216 51 P C 1.181 178.428 177.300 -0.088 0.000 1.150 51 P CA 1.349 64.342 63.100 -0.177 0.000 0.843 51 P CB -0.568 30.884 31.700 -0.414 0.000 0.787 52 F N -0.751 119.271 119.950 0.120 0.000 2.163 52 F HA -0.104 4.423 4.527 0.000 0.000 0.297 52 F C 2.401 178.372 175.800 0.285 0.000 1.094 52 F CA 1.013 59.131 58.000 0.196 0.000 1.290 52 F CB -1.757 37.321 39.000 0.130 0.000 1.017 52 F HN -0.199 nan 8.300 nan 0.000 0.483 53 V N -0.033 120.086 119.914 0.341 0.000 2.407 53 V HA -0.178 3.942 4.120 0.000 0.000 0.248 53 V C 2.311 178.523 176.094 0.197 0.000 1.055 53 V CA 1.768 64.202 62.300 0.222 0.000 1.049 53 V CB -1.181 30.680 31.823 0.064 0.000 0.662 53 V HN 0.204 nan 8.190 nan 0.000 0.455 54 A N 0.272 123.191 122.820 0.165 0.000 1.908 54 A HA -0.191 4.129 4.320 0.000 0.000 0.218 54 A C 2.166 179.874 177.584 0.207 0.000 1.181 54 A CA 2.196 54.311 52.037 0.129 0.000 0.627 54 A CB -1.016 18.031 19.000 0.078 0.000 0.818 54 A HN 0.910 nan 8.150 nan 0.000 0.445 55 F N -0.874 119.178 119.950 0.170 0.000 2.113 55 F HA -0.184 4.343 4.527 0.000 0.000 0.297 55 F C 2.141 178.130 175.800 0.315 0.000 1.103 55 F CA 1.966 60.094 58.000 0.213 0.000 1.248 55 F CB -0.618 38.516 39.000 0.223 0.000 0.999 55 F HN 0.338 nan 8.300 nan 0.000 0.475 56 Y N 1.806 122.106 120.300 0.001 0.000 2.040 56 Y HA -0.298 4.252 4.550 0.000 0.000 0.275 56 Y C 2.106 177.983 175.900 -0.037 0.000 1.171 56 Y CA 2.095 60.144 58.100 -0.085 0.000 1.123 56 Y CB -1.106 37.427 38.460 0.121 0.000 0.963 56 Y HN 0.202 nan 8.280 nan 0.000 0.493 57 L N -0.996 120.428 121.223 0.335 0.000 2.079 57 L HA -0.246 4.094 4.340 0.000 0.000 0.210 57 L C 2.367 179.345 176.870 0.181 0.000 1.081 57 L CA 1.495 56.461 54.840 0.211 0.000 0.752 57 L CB -0.975 41.124 42.059 0.065 0.000 0.896 57 L HN 0.130 nan 8.230 nan 0.000 0.433 58 V N -1.293 118.683 119.914 0.104 0.000 2.667 58 V HA -0.266 3.854 4.120 0.000 0.000 0.252 58 V C 2.145 178.302 176.094 0.104 0.000 1.065 58 V CA 1.270 63.637 62.300 0.112 0.000 1.083 58 V CB -0.678 31.192 31.823 0.078 0.000 0.692 58 V HN 0.402 nan 8.190 nan 0.000 0.468 59 Y N 2.380 122.562 120.300 -0.197 0.000 2.163 59 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 59 Y C 2.778 178.625 175.900 -0.088 0.000 1.136 59 Y CA 2.271 60.197 58.100 -0.290 0.000 1.147 59 Y CB -0.667 37.383 38.460 -0.683 0.000 0.987 59 Y HN 0.404 nan 8.280 nan 0.000 0.509 60 T N -2.402 112.045 114.554 -0.180 0.000 2.770 60 T HA -0.245 4.105 4.350 0.000 0.000 0.263 60 T C 1.684 176.334 174.700 -0.083 0.000 1.039 60 T CA 1.116 63.101 62.100 -0.191 0.000 1.142 60 T CB -1.346 67.601 68.868 0.131 0.000 0.868 60 T HN 0.644 nan 8.240 nan 0.000 0.435 61 W N 2.615 123.864 121.300 -0.085 0.000 2.311 61 W HA -0.013 4.647 4.660 0.000 0.000 0.326 61 W C 2.614 179.087 176.519 -0.076 0.000 1.239 61 W CA 1.876 59.188 57.345 -0.055 0.000 1.258 61 W CB -0.961 28.486 29.460 -0.022 0.000 1.165 61 W HN 0.316 nan 8.180 nan 0.000 0.466 62 G N -0.531 108.373 108.800 0.173 0.000 2.547 62 G HA2 -0.432 3.528 3.960 0.000 0.000 0.221 62 G HA3 -0.432 3.528 3.960 0.000 0.000 0.221 62 G C 1.425 176.183 174.900 -0.236 0.000 1.140 62 G CA 2.627 47.711 45.100 -0.028 0.000 0.760 62 G HN 0.434 nan 8.290 nan 0.000 0.583 63 T N -2.357 112.033 114.554 -0.274 0.000 2.942 63 T HA -0.007 4.343 4.350 0.000 0.000 0.265 63 T C 2.229 176.835 174.700 -0.156 0.000 1.062 63 T CA 1.549 63.528 62.100 -0.202 0.000 1.139 63 T CB -0.118 68.547 68.868 -0.338 0.000 0.883 63 T HN 0.213 nan 8.240 nan 0.000 0.468 64 Q N 1.520 121.155 119.800 -0.275 0.000 2.084 64 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 64 Q C 2.259 178.061 176.000 -0.330 0.000 0.978 64 Q CA 2.021 57.661 55.803 -0.271 0.000 0.844 64 Q CB -0.547 28.025 28.738 -0.277 0.000 0.898 64 Q HN 0.691 nan 8.270 nan 0.000 0.426 65 E N -0.766 119.102 120.200 -0.554 0.000 2.077 65 E HA -0.166 4.184 4.350 0.000 0.000 0.193 65 E C 1.637 178.093 176.600 -0.240 0.000 0.989 65 E CA 1.104 57.191 56.400 -0.522 0.000 0.800 65 E CB -0.613 28.539 29.700 -0.914 0.000 0.746 65 E HN 0.373 nan 8.360 nan 0.000 0.452 66 F N 1.587 121.354 119.950 -0.306 0.000 2.095 66 F HA -0.146 4.381 4.527 0.000 0.000 0.298 66 F C 1.908 177.621 175.800 -0.144 0.000 1.104 66 F CA 2.168 60.056 58.000 -0.186 0.000 1.232 66 F CB -0.352 38.555 39.000 -0.155 0.000 0.987 66 F HN 0.083 nan 8.300 nan 0.000 0.475 67 E N -0.035 119.986 120.200 -0.297 0.000 2.028 67 E HA -0.189 4.161 4.350 0.000 0.000 0.191 67 E C 2.142 178.576 176.600 -0.277 0.000 0.988 67 E CA 1.198 57.386 56.400 -0.355 0.000 0.799 67 E CB -0.146 29.448 29.700 -0.176 0.000 0.755 67 E HN 0.264 nan 8.360 nan 0.000 0.447 68 K N 0.661 120.937 120.400 -0.206 0.000 2.097 68 K HA -0.070 4.250 4.320 0.000 0.000 0.205 68 K C 2.261 178.772 176.600 -0.149 0.000 1.050 68 K CA 0.780 56.974 56.287 -0.156 0.000 0.938 68 K CB -0.585 31.835 32.500 -0.133 0.000 0.718 68 K HN 0.002 nan 8.250 nan 0.000 0.442 69 S N 0.796 116.394 115.700 -0.171 0.000 2.345 69 S HA -0.128 4.342 4.470 0.000 0.000 0.220 69 S C 2.014 176.531 174.600 -0.138 0.000 1.031 69 S CA 1.426 59.548 58.200 -0.130 0.000 0.996 69 S CB 0.144 63.280 63.200 -0.107 0.000 0.882 69 S HN 0.322 nan 8.310 nan 0.000 0.445 70 K N 0.105 120.371 120.400 -0.222 0.000 2.118 70 K HA 0.082 4.402 4.320 0.000 0.000 0.214 70 K C 2.407 178.892 176.600 -0.192 0.000 1.023 70 K CA 0.207 56.367 56.287 -0.210 0.000 0.948 70 K CB -0.214 32.103 32.500 -0.304 0.000 0.851 70 K HN 0.285 nan 8.250 nan 0.000 0.455 71 R N 1.085 121.431 120.500 -0.258 0.000 2.155 71 R HA -0.053 4.287 4.340 0.000 0.000 0.215 71 R C 2.229 178.451 176.300 -0.130 0.000 1.123 71 R CA 0.828 56.818 56.100 -0.183 0.000 0.882 71 R CB -0.690 29.489 30.300 -0.201 0.000 0.789 71 R HN 0.005 nan 8.270 nan 0.000 0.452 72 K N 1.124 121.446 120.400 -0.130 0.000 2.137 72 K HA -0.267 4.053 4.320 0.000 0.000 0.216 72 K C 1.607 178.169 176.600 -0.063 0.000 1.052 72 K CA 1.407 57.642 56.287 -0.087 0.000 0.939 72 K CB -1.043 31.404 32.500 -0.089 0.000 0.724 72 K HN 0.342 nan 8.250 nan 0.000 0.465 73 N N 0.191 118.847 118.700 -0.073 0.000 2.049 73 N HA -0.190 4.550 4.740 0.000 0.000 0.186 73 N C -1.706 173.804 175.510 0.000 0.000 1.009 73 N CA 1.573 54.598 53.050 -0.041 0.000 0.895 73 N CB -1.341 37.115 38.487 -0.051 0.000 1.056 73 N HN 0.040 nan 8.380 nan 0.000 0.677 74 P HA -0.154 nan 4.420 nan 0.000 0.050 74 P C -1.388 175.999 177.300 0.147 0.000 0.586 74 P CA 0.482 63.620 63.100 0.064 0.000 1.053 74 P CB -0.752 30.964 31.700 0.026 0.000 1.820 75 A N 3.123 126.010 122.820 0.111 0.000 2.279 75 A HA 0.726 5.046 4.320 0.000 0.000 0.303 75 A C 0.467 178.118 177.584 0.112 0.000 1.108 75 A CA -0.040 52.043 52.037 0.077 0.000 0.830 75 A CB 0.634 19.651 19.000 0.028 0.000 1.106 75 A HN 0.620 nan 8.150 nan 0.000 0.493 76 A N -0.130 122.673 122.820 -0.028 0.000 2.243 76 A HA 0.084 4.404 4.320 0.000 0.000 0.304 76 A C -0.270 177.309 177.584 -0.008 0.000 1.136 76 A CA 1.781 53.734 52.037 -0.140 0.000 1.385 76 A CB -1.265 17.681 19.000 -0.090 0.000 0.753 76 A HN 2.051 nan 8.150 nan 0.000 0.307 77 Y N -0.879 119.414 120.300 -0.011 0.000 2.632 77 Y HA 0.576 5.126 4.550 0.000 0.000 0.291 77 Y C -0.545 175.350 175.900 -0.009 0.000 1.098 77 Y CA -0.656 57.438 58.100 -0.010 0.000 1.271 77 Y CB -0.055 38.398 38.460 -0.011 0.000 1.120 77 Y HN 0.588 nan 8.280 nan 0.000 0.574 78 E N 3.105 123.233 120.200 -0.121 0.000 2.134 78 E HA 0.522 4.872 4.350 0.000 0.000 0.278 78 E C -0.701 175.872 176.600 -0.045 0.000 0.959 78 E CA -0.660 55.662 56.400 -0.131 0.000 0.783 78 E CB 1.133 30.738 29.700 -0.159 0.000 1.095 78 E HN 0.568 nan 8.360 nan 0.000 0.399 79 N N 0.000 118.682 118.700 -0.029 0.000 1.763 79 N HA 0.000 4.740 4.740 0.000 0.000 0.220 79 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 79 N CB 0.000 38.499 38.487 0.020 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667