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 2jg9_1_A DATA FIRST_RESID 90 DATA SEQUENCE QPRPAFSAIR RNPPMGGNVV IFDTVITNQE EPYQNHSGRF VCTVPGYYYF DATA SEQUENCE TFQVLSQWEI cLSIVSSSRG QVRRSLGFcD TTNKGLFQVV SGGMVLQLQQ DATA SEQUENCE GDQVWVEKDP KKGHIYQGSE ADSVFSGFLI FPSA 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 90 Q HA 0.000 nan 4.340 nan 0.000 0.214 90 Q C 0.000 176.029 176.000 0.049 0.000 1.003 90 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 90 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 91 P HA 0.606 nan 4.420 nan 0.000 0.267 91 P C -0.247 177.101 177.300 0.080 0.000 1.209 91 P CA 0.304 63.451 63.100 0.078 0.000 0.763 91 P CB 0.521 32.273 31.700 0.087 0.000 0.816 92 R N 2.949 123.505 120.500 0.093 0.000 2.795 92 R HA 0.411 4.731 4.340 -0.033 0.000 0.320 92 R C -2.743 173.645 176.300 0.146 0.000 1.223 92 R CA -1.294 54.863 56.100 0.096 0.000 1.305 92 R CB -0.675 29.665 30.300 0.066 0.000 1.318 92 R HN 0.444 nan 8.270 nan 0.000 0.636 93 P HA 0.579 nan 4.420 nan 0.000 0.276 93 P C -0.794 176.729 177.300 0.372 0.000 1.243 93 P CA -0.107 63.185 63.100 0.321 0.000 0.768 93 P CB 1.782 33.757 31.700 0.458 0.000 0.856 94 A N 3.590 126.630 122.820 0.366 0.000 2.565 94 A HA 0.694 4.994 4.320 -0.033 0.000 0.298 94 A C -1.486 176.302 177.584 0.340 0.000 1.062 94 A CA -0.583 51.648 52.037 0.324 0.000 0.723 94 A CB 0.590 19.687 19.000 0.163 0.000 1.282 94 A HN 0.492 nan 8.150 nan 0.000 0.400 95 F N -0.184 119.803 119.950 0.062 0.000 2.631 95 F HA 0.903 5.407 4.527 -0.037 0.000 0.308 95 F C -0.601 175.122 175.800 -0.129 0.000 1.097 95 F CA -0.644 57.349 58.000 -0.011 0.000 0.952 95 F CB 1.606 40.617 39.000 0.019 0.000 1.307 95 F HN 0.447 nan 8.300 nan 0.000 0.450 96 S N 1.409 116.993 115.700 -0.194 0.000 2.547 96 S HA 0.917 5.366 4.470 -0.033 0.000 0.281 96 S C -1.082 173.475 174.600 -0.073 0.000 1.118 96 S CA -0.503 57.514 58.200 -0.305 0.000 0.947 96 S CB 1.678 64.761 63.200 -0.195 0.000 1.053 96 S HN 1.095 nan 8.310 nan 0.000 0.482 97 A N 2.568 125.317 122.820 -0.118 0.000 2.454 97 A HA 0.933 5.233 4.320 -0.033 0.000 0.302 97 A C -0.643 177.044 177.584 0.172 0.000 1.079 97 A CA -0.866 51.196 52.037 0.041 0.000 0.731 97 A CB 0.911 19.909 19.000 -0.002 0.000 1.299 97 A HN 0.929 nan 8.150 nan 0.000 0.413 98 I N -1.675 119.062 120.570 0.280 0.000 3.067 98 I HA 0.711 4.861 4.170 -0.033 0.000 0.312 98 I C -0.414 175.909 176.117 0.344 0.000 1.073 98 I CA -1.202 60.303 61.300 0.342 0.000 1.016 98 I CB 1.892 40.008 38.000 0.192 0.000 1.227 98 I HN 0.562 nan 8.210 nan 0.000 0.456 99 R N 2.025 122.675 120.500 0.250 0.000 2.297 99 R HA 0.502 4.822 4.340 -0.033 0.000 0.308 99 R C -0.159 176.183 176.300 0.071 0.000 1.029 99 R CA -0.406 55.749 56.100 0.091 0.000 0.929 99 R CB 1.881 32.168 30.300 -0.022 0.000 1.046 99 R HN 0.744 nan 8.270 nan 0.000 0.461 100 R N 1.012 121.542 120.500 0.049 0.000 3.718 100 R HA 0.048 4.368 4.340 -0.033 0.000 0.136 100 R C 0.137 176.441 176.300 0.006 0.000 0.698 100 R CA -0.126 55.993 56.100 0.033 0.000 1.110 100 R CB 0.144 30.477 30.300 0.054 0.000 1.594 100 R HN 0.328 nan 8.270 nan 0.000 0.490 101 N N 2.277 120.987 118.700 0.016 0.000 2.818 101 N HA 0.190 4.910 4.740 -0.033 0.000 0.301 101 N C -2.718 172.791 175.510 -0.002 0.000 1.821 101 N CA -1.831 51.219 53.050 0.002 0.000 0.930 101 N CB 0.954 39.448 38.487 0.011 0.000 1.263 101 N HN -0.018 nan 8.380 nan 0.000 0.487 102 P HA 0.274 nan 4.420 nan 0.000 0.276 102 P C -2.664 174.615 177.300 -0.035 0.000 1.235 102 P CA -1.068 62.011 63.100 -0.034 0.000 0.772 102 P CB 0.376 32.023 31.700 -0.090 0.000 0.871 103 P HA 0.186 nan 4.420 nan 0.000 0.267 103 P C -0.177 177.096 177.300 -0.045 0.000 1.205 103 P CA 0.533 63.618 63.100 -0.025 0.000 0.765 103 P CB 0.184 31.876 31.700 -0.013 0.000 0.828 104 M N 2.767 122.341 119.600 -0.043 0.000 2.294 104 M HA 0.656 5.116 4.480 -0.033 0.000 0.335 104 M C 0.369 176.644 176.300 -0.042 0.000 1.079 104 M CA -0.147 55.122 55.300 -0.051 0.000 0.982 104 M CB 1.180 33.750 32.600 -0.049 0.000 1.651 104 M HN 0.615 nan 8.290 nan 0.000 0.437 105 G N 1.244 110.016 108.800 -0.045 0.000 2.282 105 G HA2 0.487 4.427 3.960 -0.033 0.000 0.274 105 G HA3 0.487 4.427 3.960 -0.033 0.000 0.274 105 G C -0.518 174.355 174.900 -0.044 0.000 1.718 105 G CA 0.203 45.280 45.100 -0.039 0.000 0.927 105 G HN 1.123 nan 8.290 nan 0.000 0.733 106 G N 0.998 109.775 108.800 -0.037 0.000 2.757 106 G HA2 0.014 3.954 3.960 -0.033 0.000 0.638 106 G HA3 0.014 3.954 3.960 -0.033 0.000 0.638 106 G C 0.328 175.209 174.900 -0.031 0.000 1.344 106 G CA 0.344 45.421 45.100 -0.039 0.000 0.855 106 G HN 1.315 nan 8.290 nan 0.000 0.537 107 N N -1.144 117.545 118.700 -0.018 0.000 2.205 107 N HA 0.154 4.874 4.740 -0.033 0.000 0.201 107 N C 0.820 176.345 175.510 0.024 0.000 1.128 107 N CA 0.487 53.539 53.050 0.003 0.000 0.867 107 N CB 0.858 39.360 38.487 0.026 0.000 0.996 107 N HN 0.500 nan 8.380 nan 0.000 0.503 108 V N 2.056 121.972 119.914 0.004 0.000 2.508 108 V HA 0.095 4.195 4.120 -0.033 0.000 0.281 108 V C 0.498 176.583 176.094 -0.015 0.000 1.041 108 V CA -0.423 61.896 62.300 0.033 0.000 1.016 108 V CB 1.435 33.187 31.823 -0.118 0.000 0.984 108 V HN -0.143 nan 8.190 nan 0.000 0.478 109 V N 7.126 127.038 119.914 -0.004 0.000 2.427 109 V HA 0.295 4.395 4.120 -0.033 0.000 0.268 109 V C 0.240 176.257 176.094 -0.128 0.000 1.046 109 V CA -0.104 62.105 62.300 -0.151 0.000 0.970 109 V CB 0.763 32.435 31.823 -0.252 0.000 1.001 109 V HN 0.592 nan 8.190 nan 0.000 0.476 110 I N 5.607 126.069 120.570 -0.180 0.000 2.315 110 I HA 0.355 4.505 4.170 -0.033 0.000 0.291 110 I C -0.652 175.407 176.117 -0.097 0.000 1.006 110 I CA -0.150 61.139 61.300 -0.018 0.000 1.265 110 I CB 1.029 39.018 38.000 -0.018 0.000 1.387 110 I HN 0.444 nan 8.210 nan 0.000 0.475 111 F N 5.110 125.236 119.950 0.293 0.000 2.313 111 F HA 0.157 4.661 4.527 -0.039 0.000 0.369 111 F C 1.504 177.492 175.800 0.313 0.000 1.109 111 F CA -0.736 57.434 58.000 0.284 0.000 1.132 111 F CB 0.419 39.614 39.000 0.324 0.000 1.291 111 F HN 0.512 nan 8.300 nan 0.000 0.496 112 D N -0.002 120.570 120.400 0.287 0.000 2.289 112 D HA -0.050 4.570 4.640 -0.033 0.000 0.207 112 D C 0.178 176.618 176.300 0.232 0.000 0.966 112 D CA 0.472 54.608 54.000 0.227 0.000 0.868 112 D CB 0.019 40.892 40.800 0.121 0.000 0.943 112 D HN 0.273 nan 8.370 nan 0.000 0.514 113 T N 1.587 116.282 114.554 0.235 0.000 2.770 113 T HA 0.364 4.694 4.350 -0.033 0.000 0.297 113 T C -0.133 174.689 174.700 0.203 0.000 0.997 113 T CA -0.555 61.657 62.100 0.187 0.000 0.949 113 T CB 2.239 71.191 68.868 0.139 0.000 0.941 113 T HN -0.145 nan 8.240 nan 0.000 0.457 114 V N 5.586 125.618 119.914 0.196 0.000 2.530 114 V HA 0.222 4.322 4.120 -0.033 0.000 0.282 114 V C 0.902 177.074 176.094 0.130 0.000 1.048 114 V CA -0.335 62.079 62.300 0.190 0.000 0.997 114 V CB 0.996 32.950 31.823 0.218 0.000 0.987 114 V HN 0.807 nan 8.190 nan 0.000 0.477 115 I N 2.418 123.051 120.570 0.104 0.000 3.039 115 I HA 0.151 4.301 4.170 -0.033 0.000 0.270 115 I C 0.783 176.941 176.117 0.068 0.000 1.150 115 I CA 1.028 62.370 61.300 0.070 0.000 1.448 115 I CB 0.173 38.197 38.000 0.040 0.000 1.197 115 I HN 0.593 nan 8.210 nan 0.000 0.450 116 T N 1.782 116.385 114.554 0.083 0.000 2.952 116 T HA 0.360 4.690 4.350 -0.033 0.000 0.305 116 T C -0.410 174.393 174.700 0.171 0.000 1.064 116 T CA -0.402 61.754 62.100 0.093 0.000 1.008 116 T CB 2.294 71.189 68.868 0.045 0.000 1.078 116 T HN -0.046 nan 8.240 nan 0.000 0.459 117 N N 2.230 121.036 118.700 0.177 0.000 2.679 117 N HA 0.120 4.840 4.740 -0.033 0.000 0.240 117 N C -0.993 174.621 175.510 0.174 0.000 1.537 117 N CA -0.428 52.759 53.050 0.229 0.000 0.793 117 N CB 0.928 39.545 38.487 0.218 0.000 1.391 117 N HN 0.556 nan 8.380 nan 0.000 0.524 118 Q N 1.038 120.940 119.800 0.170 0.000 2.297 118 Q HA 0.179 4.499 4.340 -0.033 0.000 0.267 118 Q C 0.130 176.213 176.000 0.140 0.000 1.006 118 Q CA 0.913 56.795 55.803 0.132 0.000 0.896 118 Q CB 0.399 29.205 28.738 0.113 0.000 1.186 118 Q HN 0.425 nan 8.270 nan 0.000 0.392 119 E N 2.553 122.813 120.200 0.099 0.000 3.673 119 E HA -0.288 4.042 4.350 -0.033 0.000 0.309 119 E C -0.654 175.981 176.600 0.057 0.000 0.819 119 E CA 0.780 57.227 56.400 0.078 0.000 1.111 119 E CB -0.835 28.919 29.700 0.090 0.000 1.561 119 E HN 0.880 nan 8.360 nan 0.000 0.450 120 E N -2.096 118.148 120.200 0.074 0.000 2.360 120 E HA -0.223 4.107 4.350 -0.033 0.000 0.238 120 E C -1.537 175.053 176.600 -0.017 0.000 1.186 120 E CA 1.084 57.514 56.400 0.051 0.000 0.719 120 E CB -0.530 29.189 29.700 0.032 0.000 1.236 120 E HN 0.482 nan 8.360 nan 0.000 0.386 121 P HA -0.153 nan 4.420 nan 0.000 0.222 121 P C 0.244 177.358 177.300 -0.310 0.000 1.153 121 P CA 0.907 63.848 63.100 -0.265 0.000 0.798 121 P CB 0.113 31.618 31.700 -0.325 0.000 0.796 122 Y N 1.958 122.083 120.300 -0.291 0.000 2.320 122 Y HA 0.291 4.819 4.550 -0.037 0.000 0.334 122 Y C 0.035 175.841 175.900 -0.157 0.000 1.055 122 Y CA -0.652 57.235 58.100 -0.355 0.000 1.143 122 Y CB 0.897 38.931 38.460 -0.711 0.000 1.193 122 Y HN -0.127 nan 8.280 nan 0.000 0.477 123 Q N 5.340 124.593 119.800 -0.912 0.000 2.372 123 Q HA 0.178 4.498 4.340 -0.033 0.000 0.259 123 Q C 0.212 175.695 176.000 -0.862 0.000 0.993 123 Q CA -0.741 54.671 55.803 -0.651 0.000 0.854 123 Q CB 0.880 29.288 28.738 -0.550 0.000 1.231 123 Q HN 0.808 nan 8.270 nan 0.000 0.462 124 N N 1.834 120.345 118.700 -0.315 0.000 2.494 124 N HA -0.200 4.520 4.740 -0.033 0.000 0.182 124 N C 1.090 176.604 175.510 0.008 0.000 1.076 124 N CA 1.260 54.306 53.050 -0.007 0.000 0.908 124 N CB -0.236 38.393 38.487 0.236 0.000 0.967 124 N HN 0.771 nan 8.380 nan 0.000 0.449 125 H N -1.224 117.795 119.070 -0.085 0.000 2.525 125 H HA 0.264 4.801 4.556 -0.031 0.000 0.275 125 H C 1.654 176.932 175.328 -0.084 0.000 0.984 125 H CA 1.035 57.046 56.048 -0.062 0.000 1.264 125 H CB -0.132 29.590 29.762 -0.067 0.000 1.432 125 H HN 0.287 nan 8.280 nan 0.000 0.549 126 S N -1.155 114.126 115.700 -0.699 0.000 2.505 126 S HA 0.291 4.741 4.470 -0.033 0.000 0.216 126 S C 1.821 176.255 174.600 -0.277 0.000 1.018 126 S CA 0.055 57.964 58.200 -0.485 0.000 0.911 126 S CB 0.176 63.000 63.200 -0.627 0.000 0.818 126 S HN 0.830 nan 8.310 nan 0.000 0.497 127 G N 1.528 110.196 108.800 -0.219 0.000 2.143 127 G HA2 -0.256 3.683 3.960 -0.033 0.000 0.248 127 G HA3 -0.256 3.683 3.960 -0.033 0.000 0.248 127 G C -0.048 174.983 174.900 0.217 0.000 0.991 127 G CA 0.046 45.236 45.100 0.150 0.000 0.689 127 G HN 0.614 nan 8.290 nan 0.000 0.522 128 R N -0.804 119.587 120.500 -0.182 0.000 2.514 128 R HA 0.604 4.923 4.340 -0.033 0.000 0.301 128 R C -0.430 175.847 176.300 -0.039 0.000 0.962 128 R CA -0.911 55.206 56.100 0.029 0.000 0.882 128 R CB 1.358 31.587 30.300 -0.118 0.000 1.143 128 R HN 0.195 nan 8.270 nan 0.000 0.452 129 F N 3.103 123.099 119.950 0.077 0.000 2.410 129 F HA 0.356 4.861 4.527 -0.036 0.000 0.348 129 F C -0.598 175.177 175.800 -0.041 0.000 1.106 129 F CA -0.487 57.477 58.000 -0.060 0.000 1.163 129 F CB 0.942 39.929 39.000 -0.022 0.000 1.129 129 F HN 0.101 nan 8.300 nan 0.000 0.516 130 V N 7.075 126.531 119.914 -0.763 0.000 2.384 130 V HA 0.154 4.253 4.120 -0.033 0.000 0.287 130 V C -0.449 175.120 176.094 -0.876 0.000 1.020 130 V CA -1.038 60.929 62.300 -0.554 0.000 0.850 130 V CB 1.250 32.869 31.823 -0.340 0.000 0.987 130 V HN 1.018 nan 8.190 nan 0.000 0.436 131 C N 4.864 123.891 119.300 -0.455 0.000 2.627 131 C HA 0.285 4.725 4.460 -0.033 0.000 0.404 131 C C 1.749 176.663 174.990 -0.127 0.000 1.340 131 C CA 0.511 59.380 59.018 -0.248 0.000 1.758 131 C CB -0.256 27.477 27.740 -0.011 0.000 2.501 131 C HN 1.046 nan 8.230 nan 0.000 0.588 132 T N 3.853 118.369 114.554 -0.064 0.000 3.044 132 T HA 0.070 4.400 4.350 -0.033 0.000 0.237 132 T C 0.434 175.187 174.700 0.088 0.000 1.001 132 T CA 0.447 62.550 62.100 0.005 0.000 1.160 132 T CB 0.078 68.945 68.868 -0.003 0.000 0.889 132 T HN 0.554 nan 8.240 nan 0.000 0.442 133 V N 5.044 125.067 119.914 0.181 0.000 2.408 133 V HA 0.279 4.379 4.120 -0.033 0.000 0.267 133 V C -2.404 173.851 176.094 0.269 0.000 1.047 133 V CA -2.094 60.330 62.300 0.207 0.000 0.937 133 V CB 0.716 32.670 31.823 0.217 0.000 0.999 133 V HN 0.230 nan 8.190 nan 0.000 0.472 134 P HA 0.475 nan 4.420 nan 0.000 0.271 134 P C 0.344 177.715 177.300 0.118 0.000 1.220 134 P CA 0.576 63.769 63.100 0.155 0.000 0.768 134 P CB 0.987 32.740 31.700 0.088 0.000 0.848 135 G N 1.607 110.454 108.800 0.077 0.000 2.344 135 G HA2 0.223 4.163 3.960 -0.033 0.000 0.282 135 G HA3 0.223 4.163 3.960 -0.033 0.000 0.282 135 G C -2.016 172.697 174.900 -0.310 0.000 1.281 135 G CA -0.656 44.368 45.100 -0.126 0.000 0.877 135 G HN 0.238 nan 8.290 nan 0.000 0.494 136 Y N 0.192 120.182 120.300 -0.516 0.000 2.326 136 Y HA 0.697 5.227 4.550 -0.034 0.000 0.337 136 Y C -0.305 175.295 175.900 -0.499 0.000 1.023 136 Y CA -0.075 57.738 58.100 -0.479 0.000 1.143 136 Y CB 1.417 39.348 38.460 -0.882 0.000 1.183 136 Y HN 0.460 nan 8.280 nan 0.000 0.485 137 Y N 1.687 121.917 120.300 -0.118 0.000 2.524 137 Y HA 0.383 4.914 4.550 -0.032 0.000 0.344 137 Y C -1.040 174.617 175.900 -0.406 0.000 1.012 137 Y CA -1.357 56.544 58.100 -0.331 0.000 1.068 137 Y CB 1.529 39.711 38.460 -0.463 0.000 1.249 137 Y HN 0.482 nan 8.280 nan 0.000 0.468 138 Y N 2.724 122.557 120.300 -0.777 0.000 2.352 138 Y HA 0.609 5.141 4.550 -0.030 0.000 0.339 138 Y C -1.796 173.475 175.900 -1.047 0.000 0.992 138 Y CA -1.866 55.764 58.100 -0.784 0.000 1.100 138 Y CB 0.561 38.455 38.460 -0.944 0.000 1.192 138 Y HN 0.441 nan 8.280 nan 0.000 0.458 139 F N 2.969 122.328 119.950 -0.984 0.000 2.532 139 F HA 0.651 5.164 4.527 -0.024 0.000 0.321 139 F C 0.134 175.479 175.800 -0.758 0.000 1.089 139 F CA -0.715 56.880 58.000 -0.674 0.000 0.926 139 F CB 2.450 41.307 39.000 -0.238 0.000 1.168 139 F HN 0.369 nan 8.300 nan 0.000 0.459 140 T N 2.988 117.398 114.554 -0.240 0.000 2.894 140 T HA 0.749 5.079 4.350 -0.033 0.000 0.309 140 T C -1.744 172.989 174.700 0.055 0.000 1.208 140 T CA -0.544 61.416 62.100 -0.233 0.000 1.016 140 T CB 0.974 69.703 68.868 -0.233 0.000 1.192 140 T HN 0.458 nan 8.240 nan 0.000 0.491 141 F N 1.019 120.937 119.950 -0.054 0.000 2.613 141 F HA 0.876 5.379 4.527 -0.040 0.000 0.310 141 F C -1.319 174.459 175.800 -0.036 0.000 1.085 141 F CA -1.150 56.835 58.000 -0.024 0.000 0.945 141 F CB 1.724 40.700 39.000 -0.039 0.000 1.298 141 F HN 0.362 nan 8.300 nan 0.000 0.455 142 Q N 2.133 122.083 119.800 0.249 0.000 2.337 142 Q HA 0.659 4.979 4.340 -0.033 0.000 0.260 142 Q C -1.516 174.640 176.000 0.260 0.000 0.982 142 Q CA -0.439 55.469 55.803 0.175 0.000 0.734 142 Q CB 2.491 31.262 28.738 0.056 0.000 1.272 142 Q HN 0.688 nan 8.270 nan 0.000 0.461 143 V N 2.386 122.486 119.914 0.309 0.000 2.604 143 V HA 0.499 4.599 4.120 -0.033 0.000 0.305 143 V C -0.977 175.217 176.094 0.168 0.000 1.043 143 V CA -0.963 61.490 62.300 0.255 0.000 0.888 143 V CB 1.944 33.914 31.823 0.245 0.000 0.995 143 V HN 0.603 nan 8.190 nan 0.000 0.429 144 L N 3.918 125.217 121.223 0.127 0.000 2.289 144 L HA 0.790 5.110 4.340 -0.033 0.000 0.285 144 L C 0.042 177.009 176.870 0.162 0.000 1.049 144 L CA 0.951 55.843 54.840 0.086 0.000 0.804 144 L CB 1.495 43.541 42.059 -0.022 0.000 1.195 144 L HN 0.766 nan 8.230 nan 0.000 0.428 145 S N 2.570 118.389 115.700 0.198 0.000 2.661 145 S HA 0.558 5.008 4.470 -0.033 0.000 0.285 145 S C -0.086 174.675 174.600 0.269 0.000 1.138 145 S CA -0.388 58.002 58.200 0.315 0.000 0.855 145 S CB 1.714 65.081 63.200 0.277 0.000 1.136 145 S HN 0.774 nan 8.310 nan 0.000 0.484 146 Q N 0.087 120.019 119.800 0.220 0.000 2.185 146 Q HA 0.260 4.580 4.340 -0.033 0.000 0.234 146 Q C -0.267 175.181 176.000 -0.919 0.000 0.819 146 Q CA -0.002 55.538 55.803 -0.437 0.000 0.961 146 Q CB 0.972 29.331 28.738 -0.633 0.000 1.140 146 Q HN 0.779 nan 8.270 nan 0.000 0.492 147 W N 0.820 122.104 121.300 -0.027 0.000 4.478 147 W HA 0.304 4.942 4.660 -0.037 0.000 0.466 147 W C -0.089 176.450 176.519 0.032 0.000 3.462 147 W CA -0.460 56.837 57.345 -0.080 0.000 1.151 147 W CB 0.557 29.867 29.460 -0.249 0.000 2.118 147 W HN -0.300 nan 8.180 nan 0.000 0.352 148 E N 1.269 121.678 120.200 0.349 0.000 2.199 148 E HA 0.512 4.841 4.350 -0.033 0.000 0.265 148 E C -1.400 175.333 176.600 0.221 0.000 0.882 148 E CA -0.598 55.938 56.400 0.227 0.000 0.759 148 E CB 2.810 32.609 29.700 0.165 0.000 1.148 148 E HN 0.094 nan 8.360 nan 0.000 0.412 149 I N 2.151 122.829 120.570 0.179 0.000 2.619 149 I HA 0.462 4.612 4.170 -0.033 0.000 0.292 149 I C -1.524 174.668 176.117 0.126 0.000 1.100 149 I CA -0.646 60.745 61.300 0.152 0.000 1.043 149 I CB 1.251 39.346 38.000 0.159 0.000 1.239 149 I HN 0.621 nan 8.210 nan 0.000 0.420 150 c N 7.484 126.140 118.600 0.094 0.000 2.431 150 c HA 0.653 5.203 4.570 -0.033 0.000 0.321 150 c C -0.524 173.597 174.090 0.052 0.000 1.202 150 c CA -0.589 55.793 56.329 0.088 0.000 1.398 150 c CB 1.166 43.711 42.510 0.058 0.000 2.047 150 c HN 0.566 nan 8.230 nan 0.000 0.465 151 L N 2.691 123.960 121.223 0.077 0.000 2.370 151 L HA 0.794 5.114 4.340 -0.033 0.000 0.266 151 L C -0.150 176.753 176.870 0.056 0.000 1.002 151 L CA -0.128 54.687 54.840 -0.042 0.000 0.818 151 L CB 2.055 43.917 42.059 -0.329 0.000 1.325 151 L HN 0.637 nan 8.230 nan 0.000 0.418 152 S N 2.282 117.956 115.700 -0.044 0.000 2.538 152 S HA 0.645 5.095 4.470 -0.033 0.000 0.288 152 S C -0.745 173.815 174.600 -0.067 0.000 1.108 152 S CA -0.652 57.555 58.200 0.011 0.000 0.971 152 S CB 1.147 64.308 63.200 -0.066 0.000 1.041 152 S HN 0.462 nan 8.310 nan 0.000 0.483 153 I N 4.346 124.947 120.570 0.053 0.000 2.379 153 I HA 0.320 4.470 4.170 -0.033 0.000 0.290 153 I C -0.439 175.498 176.117 -0.299 0.000 1.063 153 I CA -0.555 60.672 61.300 -0.122 0.000 1.351 153 I CB 0.971 38.980 38.000 0.014 0.000 1.410 153 I HN 0.303 nan 8.210 nan 0.000 0.505 154 V N 5.486 125.033 119.914 -0.612 0.000 2.667 154 V HA 0.543 4.643 4.120 -0.033 0.000 0.308 154 V C 0.157 175.604 176.094 -1.078 0.000 1.048 154 V CA -0.392 61.402 62.300 -0.843 0.000 0.928 154 V CB 2.053 33.139 31.823 -1.228 0.000 1.004 154 V HN 0.914 nan 8.190 nan 0.000 0.444 155 S N 1.984 117.232 115.700 -0.753 0.000 2.671 155 S HA 0.907 5.357 4.470 -0.033 0.000 0.299 155 S C -0.536 173.905 174.600 -0.266 0.000 1.116 155 S CA -0.344 57.535 58.200 -0.535 0.000 0.912 155 S CB 2.141 65.181 63.200 -0.267 0.000 1.130 155 S HN 1.190 nan 8.310 nan 0.000 0.501 156 S N -0.050 115.675 115.700 0.042 0.000 2.570 156 S HA 0.808 5.258 4.470 -0.033 0.000 0.286 156 S C -0.862 173.790 174.600 0.087 0.000 1.099 156 S CA -0.604 57.686 58.200 0.150 0.000 0.913 156 S CB 1.501 64.901 63.200 0.334 0.000 1.085 156 S HN 1.421 nan 8.310 nan 0.000 0.480 157 S N 1.253 116.990 115.700 0.061 0.000 2.677 157 S HA 0.536 4.986 4.470 -0.033 0.000 0.283 157 S C -0.244 174.377 174.600 0.036 0.000 1.159 157 S CA -0.700 57.524 58.200 0.040 0.000 1.001 157 S CB 0.349 63.563 63.200 0.023 0.000 1.032 157 S HN 0.983 nan 8.310 nan 0.000 0.487 158 R N 3.135 123.653 120.500 0.030 0.000 3.758 158 R HA -0.192 4.128 4.340 -0.033 0.000 0.299 158 R C 1.159 177.474 176.300 0.025 0.000 1.182 158 R CA 0.941 57.054 56.100 0.022 0.000 0.809 158 R CB -2.188 28.122 30.300 0.018 0.000 1.249 158 R HN 1.751 nan 8.270 nan 0.000 0.497 159 G N -1.387 107.435 108.800 0.038 0.000 2.179 159 G HA2 -0.338 3.602 3.960 -0.033 0.000 0.260 159 G HA3 -0.338 3.602 3.960 -0.033 0.000 0.260 159 G C -0.054 174.880 174.900 0.056 0.000 0.977 159 G CA 0.438 45.561 45.100 0.038 0.000 0.641 159 G HN 0.287 nan 8.290 nan 0.000 0.533 160 Q N 0.624 120.459 119.800 0.058 0.000 2.274 160 Q HA 0.541 4.861 4.340 -0.033 0.000 0.256 160 Q C 0.493 176.543 176.000 0.084 0.000 0.927 160 Q CA -0.440 55.398 55.803 0.058 0.000 0.939 160 Q CB 2.030 30.790 28.738 0.036 0.000 1.201 160 Q HN 0.241 nan 8.270 nan 0.000 0.426 161 V N 3.808 123.786 119.914 0.106 0.000 2.637 161 V HA 0.137 4.237 4.120 -0.033 0.000 0.296 161 V C 0.592 176.701 176.094 0.024 0.000 1.046 161 V CA 0.009 62.383 62.300 0.124 0.000 1.066 161 V CB 0.408 32.338 31.823 0.180 0.000 0.968 161 V HN 0.552 nan 8.190 nan 0.000 0.483 162 R N 4.876 125.347 120.500 -0.049 0.000 2.320 162 R HA 0.449 4.769 4.340 -0.033 0.000 0.319 162 R C -0.435 175.785 176.300 -0.133 0.000 0.969 162 R CA -0.807 55.246 56.100 -0.078 0.000 0.857 162 R CB 1.342 31.594 30.300 -0.081 0.000 1.160 162 R HN 0.593 nan 8.270 nan 0.000 0.491 163 R N 0.952 121.397 120.500 -0.092 0.000 2.615 163 R HA 0.343 4.663 4.340 -0.033 0.000 0.270 163 R C 0.185 176.424 176.300 -0.102 0.000 1.081 163 R CA -0.147 55.889 56.100 -0.106 0.000 1.154 163 R CB 1.478 31.740 30.300 -0.063 0.000 1.063 163 R HN 0.478 nan 8.270 nan 0.000 0.519 164 S N -0.263 115.371 115.700 -0.109 0.000 3.121 164 S HA 0.471 4.921 4.470 -0.033 0.000 0.324 164 S C -1.109 173.430 174.600 -0.102 0.000 1.192 164 S CA -0.650 57.496 58.200 -0.090 0.000 0.937 164 S CB 0.441 63.588 63.200 -0.088 0.000 1.336 164 S HN 0.219 nan 8.310 nan 0.000 0.664 165 L N 1.552 122.708 121.223 -0.111 0.000 2.464 165 L HA 0.586 4.906 4.340 -0.033 0.000 0.264 165 L C 1.079 177.749 176.870 -0.334 0.000 1.199 165 L CA 0.754 55.452 54.840 -0.237 0.000 0.818 165 L CB 0.127 42.012 42.059 -0.290 0.000 1.102 165 L HN 0.759 nan 8.230 nan 0.000 0.473 166 G N -0.194 108.297 108.800 -0.514 0.000 2.630 166 G HA2 0.748 4.688 3.960 -0.033 0.000 0.296 166 G HA3 0.748 4.688 3.960 -0.033 0.000 0.296 166 G C -1.765 172.681 174.900 -0.756 0.000 1.285 166 G CA -0.343 44.506 45.100 -0.419 0.000 0.958 166 G HN 0.240 nan 8.290 nan 0.000 0.479 167 F N -0.543 119.496 119.950 0.149 0.000 2.588 167 F HA 0.495 5.015 4.527 -0.012 0.000 0.318 167 F C -0.093 175.801 175.800 0.157 0.000 1.155 167 F CA -0.794 57.301 58.000 0.158 0.000 0.967 167 F CB 2.104 41.233 39.000 0.215 0.000 1.236 167 F HN 0.492 nan 8.300 nan 0.000 0.455 168 c N 1.459 120.214 118.600 0.259 0.000 2.634 168 c HA 0.627 5.177 4.570 -0.033 0.000 0.313 168 c C -1.054 173.135 174.090 0.165 0.000 1.198 168 c CA -0.815 55.623 56.329 0.182 0.000 1.605 168 c CB 2.084 44.662 42.510 0.113 0.000 2.196 168 c HN 0.768 nan 8.230 nan 0.000 0.486 169 D N 0.917 121.407 120.400 0.149 0.000 2.593 169 D HA 0.367 4.987 4.640 -0.033 0.000 0.251 169 D C 0.040 176.409 176.300 0.114 0.000 1.140 169 D CA 0.036 54.109 54.000 0.121 0.000 0.855 169 D CB 1.749 42.619 40.800 0.117 0.000 1.267 169 D HN 0.764 nan 8.370 nan 0.000 0.532 170 T N -0.058 114.553 114.554 0.095 0.000 3.266 170 T HA 0.120 4.450 4.350 -0.033 0.000 0.278 170 T C 1.335 176.086 174.700 0.085 0.000 1.010 170 T CA -0.286 61.872 62.100 0.097 0.000 0.909 170 T CB 0.190 69.108 68.868 0.083 0.000 1.122 170 T HN 0.188 nan 8.240 nan 0.000 0.536 171 T N 2.522 117.117 114.554 0.069 0.000 2.665 171 T HA -0.148 4.182 4.350 -0.033 0.000 0.268 171 T C 1.141 175.877 174.700 0.060 0.000 1.035 171 T CA 1.526 63.654 62.100 0.047 0.000 1.151 171 T CB -0.635 68.243 68.868 0.017 0.000 0.862 171 T HN 0.750 nan 8.240 nan 0.000 0.438 172 N N -0.033 118.716 118.700 0.081 0.000 2.758 172 N HA -0.184 4.536 4.740 -0.033 0.000 0.248 172 N C -0.205 175.427 175.510 0.203 0.000 1.076 172 N CA 0.290 53.464 53.050 0.206 0.000 0.696 172 N CB -0.267 38.346 38.487 0.210 0.000 0.979 172 N HN 0.268 nan 8.380 nan 0.000 0.550 173 K N -0.254 120.122 120.400 -0.040 0.000 2.413 173 K HA 0.169 4.469 4.320 -0.033 0.000 0.204 173 K C 1.220 177.597 176.600 -0.373 0.000 1.041 173 K CA 0.690 56.940 56.287 -0.061 0.000 1.082 173 K CB 0.279 32.747 32.500 -0.053 0.000 0.871 173 K HN 0.462 nan 8.250 nan 0.000 0.535 174 G N 1.799 109.913 108.800 -1.143 0.000 2.155 174 G HA2 -0.271 3.669 3.960 -0.033 0.000 0.257 174 G HA3 -0.271 3.669 3.960 -0.033 0.000 0.257 174 G C 0.050 174.471 174.900 -0.797 0.000 0.983 174 G CA 0.356 44.502 45.100 -1.590 0.000 0.676 174 G HN 0.219 nan 8.290 nan 0.000 0.528 175 L N -0.227 120.663 121.223 -0.556 0.000 2.334 175 L HA 0.623 4.943 4.340 -0.033 0.000 0.272 175 L C 1.004 177.677 176.870 -0.328 0.000 1.020 175 L CA -1.403 53.167 54.840 -0.450 0.000 0.812 175 L CB 1.006 42.901 42.059 -0.273 0.000 1.264 175 L HN 0.069 nan 8.230 nan 0.000 0.439 176 F N 1.859 121.687 119.950 -0.203 0.000 2.623 176 F HA -0.018 4.488 4.527 -0.035 0.000 0.386 176 F C 0.650 176.380 175.800 -0.116 0.000 1.068 176 F CA 0.113 58.007 58.000 -0.176 0.000 1.265 176 F CB 0.277 39.162 39.000 -0.191 0.000 1.026 176 F HN 0.418 nan 8.300 nan 0.000 0.568 177 Q N 2.912 122.792 119.800 0.133 0.000 2.315 177 Q HA 0.421 4.741 4.340 -0.033 0.000 0.273 177 Q C -1.203 174.844 176.000 0.078 0.000 1.053 177 Q CA -0.828 55.021 55.803 0.076 0.000 0.817 177 Q CB 2.673 31.445 28.738 0.056 0.000 1.326 177 Q HN 0.354 nan 8.270 nan 0.000 0.423 178 V N 1.840 121.789 119.914 0.059 0.000 2.347 178 V HA 0.325 4.424 4.120 -0.033 0.000 0.280 178 V C -0.118 176.028 176.094 0.086 0.000 1.021 178 V CA -0.732 61.607 62.300 0.065 0.000 0.847 178 V CB 1.708 33.549 31.823 0.029 0.000 0.990 178 V HN 0.550 nan 8.190 nan 0.000 0.444 179 V N 6.244 126.243 119.914 0.142 0.000 2.439 179 V HA 0.736 4.836 4.120 -0.033 0.000 0.282 179 V C 0.279 176.484 176.094 0.184 0.000 1.039 179 V CA 0.167 62.577 62.300 0.183 0.000 0.913 179 V CB 1.986 33.962 31.823 0.256 0.000 0.983 179 V HN 1.071 nan 8.190 nan 0.000 0.460 180 S N 4.528 120.212 115.700 -0.027 0.000 2.599 180 S HA 1.014 5.464 4.470 -0.033 0.000 0.287 180 S C -0.321 173.675 174.600 -1.006 0.000 1.105 180 S CA -0.145 57.805 58.200 -0.416 0.000 0.899 180 S CB 2.062 65.085 63.200 -0.295 0.000 1.100 180 S HN 1.434 nan 8.310 nan 0.000 0.482 181 G N -1.058 106.677 108.800 -1.775 0.000 2.550 181 G HA2 0.797 4.737 3.960 -0.033 0.000 0.293 181 G HA3 0.797 4.737 3.960 -0.033 0.000 0.293 181 G C -0.604 173.542 174.900 -1.256 0.000 1.402 181 G CA -0.306 43.560 45.100 -2.056 0.000 0.784 181 G HN 1.606 nan 8.290 nan 0.000 0.482 182 G N -1.037 107.311 108.800 -0.753 0.000 2.411 182 G HA2 0.745 4.685 3.960 -0.033 0.000 0.295 182 G HA3 0.745 4.685 3.960 -0.033 0.000 0.295 182 G C -0.887 173.927 174.900 -0.144 0.000 1.542 182 G CA 0.164 45.015 45.100 -0.414 0.000 0.814 182 G HN 1.839 nan 8.290 nan 0.000 0.557 183 M N -0.617 118.841 119.600 -0.237 0.000 2.660 183 M HA 0.614 5.074 4.480 -0.033 0.000 0.281 183 M C -1.483 174.860 176.300 0.073 0.000 1.131 183 M CA -1.063 54.282 55.300 0.075 0.000 0.858 183 M CB 1.516 34.186 32.600 0.117 0.000 1.732 183 M HN 0.444 nan 8.290 nan 0.000 0.516 184 V N 2.650 122.725 119.914 0.269 0.000 2.614 184 V HA 0.424 4.524 4.120 -0.033 0.000 0.291 184 V C -0.218 175.999 176.094 0.206 0.000 1.049 184 V CA -0.150 62.302 62.300 0.253 0.000 1.038 184 V CB 1.019 32.987 31.823 0.241 0.000 0.980 184 V HN 0.673 nan 8.190 nan 0.000 0.481 185 L N 4.381 125.742 121.223 0.230 0.000 2.385 185 L HA 0.491 4.811 4.340 -0.033 0.000 0.273 185 L C -0.159 176.785 176.870 0.123 0.000 0.990 185 L CA -0.384 54.570 54.840 0.189 0.000 0.821 185 L CB 1.989 44.180 42.059 0.220 0.000 1.279 185 L HN 0.686 nan 8.230 nan 0.000 0.412 186 Q N 4.143 123.926 119.800 -0.028 0.000 2.279 186 Q HA 0.595 4.915 4.340 -0.033 0.000 0.256 186 Q C -1.656 174.291 176.000 -0.089 0.000 0.937 186 Q CA -0.328 55.304 55.803 -0.285 0.000 0.933 186 Q CB 1.012 29.420 28.738 -0.550 0.000 1.189 186 Q HN 0.561 nan 8.270 nan 0.000 0.417 187 L N 3.409 124.627 121.223 -0.008 0.000 2.381 187 L HA 0.466 4.786 4.340 -0.033 0.000 0.268 187 L C -0.496 176.409 176.870 0.058 0.000 0.997 187 L CA -0.961 53.917 54.840 0.064 0.000 0.818 187 L CB 2.319 44.456 42.059 0.130 0.000 1.310 187 L HN 0.706 nan 8.230 nan 0.000 0.416 188 Q N 1.084 120.909 119.800 0.042 0.000 2.204 188 Q HA 0.310 4.630 4.340 -0.033 0.000 0.254 188 Q C -0.611 175.419 176.000 0.050 0.000 0.981 188 Q CA -0.794 55.035 55.803 0.043 0.000 0.897 188 Q CB 1.472 30.225 28.738 0.025 0.000 1.273 188 Q HN 0.460 nan 8.270 nan 0.000 0.464 189 Q N 0.164 119.992 119.800 0.046 0.000 2.315 189 Q HA 0.087 4.407 4.340 -0.033 0.000 0.289 189 Q C 0.374 176.382 176.000 0.013 0.000 1.044 189 Q CA 1.303 57.125 55.803 0.032 0.000 0.920 189 Q CB 0.027 28.783 28.738 0.030 0.000 1.214 189 Q HN 0.884 nan 8.270 nan 0.000 0.392 190 G N 3.528 112.323 108.800 -0.009 0.000 2.268 190 G HA2 -0.237 3.703 3.960 -0.033 0.000 0.240 190 G HA3 -0.237 3.703 3.960 -0.033 0.000 0.240 190 G C -0.375 174.524 174.900 -0.002 0.000 1.010 190 G CA 0.143 45.234 45.100 -0.015 0.000 0.618 190 G HN 0.739 nan 8.290 nan 0.000 0.516 191 D N 1.765 122.175 120.400 0.017 0.000 2.472 191 D HA 0.439 5.059 4.640 -0.033 0.000 0.237 191 D C 0.887 177.225 176.300 0.064 0.000 1.141 191 D CA 0.734 54.761 54.000 0.045 0.000 0.875 191 D CB 0.499 41.328 40.800 0.047 0.000 1.192 191 D HN 0.609 nan 8.370 nan 0.000 0.450 192 Q N 0.012 119.892 119.800 0.135 0.000 2.351 192 Q HA 0.757 5.077 4.340 -0.033 0.000 0.273 192 Q C -1.072 175.105 176.000 0.294 0.000 1.077 192 Q CA -1.078 54.860 55.803 0.225 0.000 0.843 192 Q CB 2.645 31.534 28.738 0.252 0.000 1.367 192 Q HN 0.146 nan 8.270 nan 0.000 0.449 193 V N 1.337 121.464 119.914 0.356 0.000 2.777 193 V HA 0.636 4.736 4.120 -0.033 0.000 0.306 193 V C -1.518 174.795 176.094 0.364 0.000 1.112 193 V CA -0.721 61.600 62.300 0.035 0.000 0.917 193 V CB 1.270 32.796 31.823 -0.496 0.000 1.018 193 V HN 0.917 nan 8.190 nan 0.000 0.426 194 W N 3.212 124.513 121.300 0.001 0.000 2.988 194 W HA 0.864 5.510 4.660 -0.024 0.000 0.355 194 W C -2.068 174.340 176.519 -0.184 0.000 1.233 194 W CA -1.150 56.212 57.345 0.029 0.000 1.176 194 W CB 1.084 30.566 29.460 0.037 0.000 1.477 194 W HN 0.314 nan 8.180 nan 0.000 0.582 195 V N 1.894 121.752 119.914 -0.093 0.000 2.435 195 V HA 0.434 4.533 4.120 -0.033 0.000 0.290 195 V C -0.331 175.774 176.094 0.018 0.000 1.030 195 V CA -0.723 61.422 62.300 -0.258 0.000 0.881 195 V CB 1.122 32.669 31.823 -0.460 0.000 0.983 195 V HN 0.586 nan 8.190 nan 0.000 0.445 196 E N 3.275 123.443 120.200 -0.054 0.000 2.238 196 E HA 0.477 4.807 4.350 -0.033 0.000 0.267 196 E C -0.908 175.666 176.600 -0.043 0.000 0.887 196 E CA -0.910 55.517 56.400 0.044 0.000 0.769 196 E CB 2.675 32.438 29.700 0.105 0.000 1.187 196 E HN 0.760 nan 8.360 nan 0.000 0.416 197 K N 1.370 121.755 120.400 -0.024 0.000 2.095 197 K HA 0.313 4.613 4.320 -0.033 0.000 0.252 197 K C -0.395 176.204 176.600 -0.002 0.000 0.977 197 K CA -0.824 55.446 56.287 -0.028 0.000 0.900 197 K CB 1.143 33.623 32.500 -0.033 0.000 1.060 197 K HN 0.245 nan 8.250 nan 0.000 0.449 198 D N 2.169 122.573 120.400 0.006 0.000 2.371 198 D HA 0.079 4.699 4.640 -0.033 0.000 0.256 198 D C -1.584 174.727 176.300 0.017 0.000 1.193 198 D CA -2.279 51.730 54.000 0.014 0.000 0.881 198 D CB 1.274 42.087 40.800 0.022 0.000 1.143 198 D HN 0.286 nan 8.370 nan 0.000 0.473 199 P HA -0.132 nan 4.420 nan 0.000 0.221 199 P C 0.746 178.057 177.300 0.017 0.000 1.145 199 P CA 1.077 64.185 63.100 0.013 0.000 0.795 199 P CB 0.317 32.022 31.700 0.009 0.000 0.775 200 K N -0.841 119.572 120.400 0.020 0.000 2.379 200 K HA 0.127 4.427 4.320 -0.033 0.000 0.194 200 K C 0.535 177.159 176.600 0.039 0.000 1.031 200 K CA 0.455 56.756 56.287 0.023 0.000 1.037 200 K CB 0.435 32.946 32.500 0.018 0.000 0.824 200 K HN 0.224 nan 8.250 nan 0.000 0.516 201 K N 0.158 120.589 120.400 0.050 0.000 2.752 201 K HA 0.276 4.576 4.320 -0.033 0.000 0.199 201 K C -0.048 176.604 176.600 0.086 0.000 1.069 201 K CA -0.235 56.098 56.287 0.078 0.000 1.033 201 K CB 1.463 34.008 32.500 0.075 0.000 1.229 201 K HN 0.049 nan 8.250 nan 0.000 0.572 202 G N 0.648 109.509 108.800 0.102 0.000 4.110 202 G HA2 -0.046 3.894 3.960 -0.033 0.000 0.292 202 G HA3 -0.046 3.894 3.960 -0.033 0.000 0.292 202 G C -0.426 174.540 174.900 0.110 0.000 1.020 202 G CA -0.145 45.002 45.100 0.078 0.000 0.808 202 G HN 0.517 nan 8.290 nan 0.000 0.474 203 H N 1.128 120.265 119.070 0.113 0.000 3.082 203 H HA 0.280 4.815 4.556 -0.035 0.000 0.275 203 H C -0.723 174.695 175.328 0.149 0.000 1.032 203 H CA 0.462 56.608 56.048 0.165 0.000 1.477 203 H CB 0.435 30.380 29.762 0.305 0.000 1.520 203 H HN 0.039 nan 8.280 nan 0.000 0.521 204 I N 6.809 127.162 120.570 -0.361 0.000 2.406 204 I HA 0.007 4.157 4.170 -0.033 0.000 0.290 204 I C -0.411 175.485 176.117 -0.368 0.000 0.999 204 I CA -1.047 60.106 61.300 -0.245 0.000 1.124 204 I CB 1.221 39.129 38.000 -0.152 0.000 1.289 204 I HN 0.524 nan 8.210 nan 0.000 0.441 205 Y N 6.118 126.270 120.300 -0.246 0.000 2.810 205 Y HA 0.010 4.539 4.550 -0.035 0.000 0.332 205 Y C 0.091 175.960 175.900 -0.051 0.000 1.243 205 Y CA 0.303 58.367 58.100 -0.061 0.000 1.537 205 Y CB 0.422 38.937 38.460 0.092 0.000 1.265 205 Y HN 0.554 nan 8.280 nan 0.000 0.572 206 Q N 4.758 124.134 119.800 -0.706 0.000 2.327 206 Q HA 0.683 5.003 4.340 -0.033 0.000 0.270 206 Q C -0.716 174.748 176.000 -0.893 0.000 1.022 206 Q CA 0.016 55.447 55.803 -0.620 0.000 0.773 206 Q CB 1.440 30.005 28.738 -0.288 0.000 1.251 206 Q HN 1.051 nan 8.270 nan 0.000 0.457 207 G N 0.734 109.113 108.800 -0.702 0.000 2.327 207 G HA2 0.194 4.134 3.960 -0.033 0.000 0.291 207 G HA3 0.194 4.134 3.960 -0.033 0.000 0.291 207 G C -0.352 174.554 174.900 0.010 0.000 1.290 207 G CA -0.128 44.783 45.100 -0.316 0.000 0.857 207 G HN 0.786 nan 8.290 nan 0.000 0.520 208 S N -1.258 114.522 115.700 0.133 0.000 2.535 208 S HA 0.180 4.630 4.470 -0.033 0.000 0.214 208 S C 1.300 176.002 174.600 0.171 0.000 0.980 208 S CA 1.110 59.391 58.200 0.135 0.000 0.907 208 S CB 0.276 63.529 63.200 0.088 0.000 0.790 208 S HN 0.584 nan 8.310 nan 0.000 0.510 209 E N 1.343 121.703 120.200 0.266 0.000 2.150 209 E HA 0.235 4.565 4.350 -0.033 0.000 0.193 209 E C 0.843 177.428 176.600 -0.024 0.000 0.985 209 E CA 0.919 57.399 56.400 0.132 0.000 0.814 209 E CB 0.089 29.897 29.700 0.179 0.000 0.752 209 E HN 0.711 nan 8.360 nan 0.000 0.466 210 A N 0.266 123.055 122.820 -0.051 0.000 2.581 210 A HA 0.423 4.723 4.320 -0.033 0.000 0.290 210 A C -1.679 175.885 177.584 -0.033 0.000 1.119 210 A CA -0.874 51.054 52.037 -0.182 0.000 0.670 210 A CB 1.539 20.188 19.000 -0.585 0.000 1.280 210 A HN -0.072 nan 8.150 nan 0.000 0.425 211 D N -0.080 120.295 120.400 -0.040 0.000 2.477 211 D HA 0.728 5.347 4.640 -0.033 0.000 0.234 211 D C -0.953 175.393 176.300 0.076 0.000 1.048 211 D CA -0.135 53.899 54.000 0.056 0.000 0.959 211 D CB 2.276 43.110 40.800 0.057 0.000 1.408 211 D HN 0.373 nan 8.370 nan 0.000 0.496 212 S N 0.125 115.920 115.700 0.159 0.000 2.526 212 S HA 0.684 5.134 4.470 -0.033 0.000 0.293 212 S C -0.627 174.183 174.600 0.351 0.000 1.092 212 S CA -0.661 57.687 58.200 0.246 0.000 0.980 212 S CB 2.049 65.414 63.200 0.275 0.000 1.048 212 S HN 0.237 nan 8.310 nan 0.000 0.483 213 V N 3.084 123.178 119.914 0.301 0.000 2.925 213 V HA 0.649 4.749 4.120 -0.033 0.000 0.311 213 V C -1.540 174.502 176.094 -0.087 0.000 1.104 213 V CA -0.799 61.573 62.300 0.119 0.000 0.954 213 V CB 1.940 33.789 31.823 0.043 0.000 1.022 213 V HN 0.821 nan 8.190 nan 0.000 0.427 214 F N 2.249 121.802 119.950 -0.662 0.000 2.539 214 F HA 0.844 5.355 4.527 -0.026 0.000 0.318 214 F C -0.209 175.241 175.800 -0.582 0.000 1.135 214 F CA -0.724 56.844 58.000 -0.719 0.000 0.915 214 F CB 2.029 40.208 39.000 -1.368 0.000 1.176 214 F HN 0.490 nan 8.300 nan 0.000 0.440 215 S N 2.399 117.690 115.700 -0.682 0.000 2.595 215 S HA 0.979 5.429 4.470 -0.033 0.000 0.281 215 S C -0.587 173.276 174.600 -1.228 0.000 1.117 215 S CA -0.587 56.939 58.200 -1.124 0.000 0.873 215 S CB 2.038 64.948 63.200 -0.484 0.000 1.108 215 S HN 1.093 nan 8.310 nan 0.000 0.477 216 G N 0.917 108.888 108.800 -1.381 0.000 2.703 216 G HA2 0.720 4.660 3.960 -0.033 0.000 0.294 216 G HA3 0.720 4.660 3.960 -0.033 0.000 0.294 216 G C -1.761 172.866 174.900 -0.454 0.000 1.451 216 G CA -0.722 43.783 45.100 -0.991 0.000 0.869 216 G HN 0.780 nan 8.290 nan 0.000 0.516 217 F N -0.518 119.178 119.950 -0.423 0.000 2.719 217 F HA 0.723 5.233 4.527 -0.029 0.000 0.309 217 F C -1.388 174.347 175.800 -0.107 0.000 1.138 217 F CA -1.602 56.325 58.000 -0.121 0.000 0.943 217 F CB 1.354 40.286 39.000 -0.114 0.000 1.304 217 F HN 0.570 nan 8.300 nan 0.000 0.445 218 L N 3.253 124.540 121.223 0.107 0.000 2.367 218 L HA 0.456 4.776 4.340 -0.033 0.000 0.275 218 L C -0.141 176.682 176.870 -0.078 0.000 1.129 218 L CA 0.150 54.741 54.840 -0.414 0.000 0.839 218 L CB 0.535 42.392 42.059 -0.337 0.000 1.133 218 L HN 0.821 nan 8.230 nan 0.000 0.453 219 I N 4.133 124.588 120.570 -0.192 0.000 2.499 219 I HA 0.140 4.290 4.170 -0.033 0.000 0.243 219 I C -0.191 175.995 176.117 0.114 0.000 1.085 219 I CA 0.434 61.755 61.300 0.034 0.000 1.422 219 I CB -0.045 37.960 38.000 0.009 0.000 1.165 219 I HN 0.628 nan 8.210 nan 0.000 0.440 220 F N -0.595 119.342 119.950 -0.021 0.000 2.619 220 F HA 0.683 5.191 4.527 -0.031 0.000 0.308 220 F C -3.248 172.569 175.800 0.029 0.000 1.097 220 F CA -3.168 54.834 58.000 0.002 0.000 0.953 220 F CB 0.181 39.189 39.000 0.013 0.000 1.287 220 F HN -0.312 nan 8.300 nan 0.000 0.446 221 P HA 0.376 nan 4.420 nan 0.000 0.274 221 P C 0.049 177.519 177.300 0.284 0.000 1.231 221 P CA 0.602 63.795 63.100 0.155 0.000 0.790 221 P CB 1.645 33.424 31.700 0.131 0.000 0.951 222 S N -0.351 115.459 115.700 0.182 0.000 4.128 222 S HA 0.117 4.567 4.470 -0.033 0.000 0.626 222 S C -0.138 174.602 174.600 0.232 0.000 1.907 222 S CA 0.846 59.166 58.200 0.200 0.000 4.187 222 S CB -1.802 61.532 63.200 0.224 0.000 0.208 222 S HN 1.101 nan 8.310 nan 0.000 0.519 223 A N 0.000 123.066 122.820 0.409 0.000 2.254 223 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 223 A CA 0.000 nan 52.037 nan 0.000 0.836 223 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486