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 2wnu_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 FPS 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 0.000 176.026 176.000 0.044 0.000 1.003 90 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 90 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 91 P HA 0.211 nan 4.420 nan 0.000 0.271 91 P C -0.842 176.498 177.300 0.066 0.000 1.216 91 P CA -0.170 62.972 63.100 0.069 0.000 0.771 91 P CB 0.638 32.388 31.700 0.084 0.000 0.864 92 R N 2.140 122.688 120.500 0.079 0.000 2.772 92 R HA 0.282 4.642 4.340 0.032 0.000 0.358 92 R C -2.407 173.967 176.300 0.125 0.000 1.143 92 R CA -1.307 54.840 56.100 0.078 0.000 1.153 92 R CB 0.650 30.982 30.300 0.054 0.000 1.329 92 R HN 0.394 nan 8.270 nan 0.000 0.615 93 P HA 0.232 nan 4.420 nan 0.000 0.282 93 P C -0.944 176.565 177.300 0.348 0.000 1.274 93 P CA -0.104 63.170 63.100 0.291 0.000 0.770 93 P CB 1.619 33.568 31.700 0.415 0.000 0.867 94 A N 3.804 126.827 122.820 0.339 0.000 2.555 94 A HA 0.718 5.057 4.320 0.032 0.000 0.297 94 A C -1.425 176.353 177.584 0.322 0.000 1.060 94 A CA -0.565 51.652 52.037 0.301 0.000 0.710 94 A CB 0.729 19.824 19.000 0.157 0.000 1.282 94 A HN 0.486 nan 8.150 nan 0.000 0.399 95 F N 0.014 120.014 119.950 0.083 0.000 2.626 95 F HA 0.923 5.468 4.527 0.030 0.000 0.311 95 F C -0.557 175.178 175.800 -0.110 0.000 1.088 95 F CA -0.726 57.277 58.000 0.005 0.000 0.949 95 F CB 1.718 40.743 39.000 0.041 0.000 1.322 95 F HN 0.462 nan 8.300 nan 0.000 0.461 96 S N 1.256 116.905 115.700 -0.085 0.000 2.546 96 S HA 0.886 5.375 4.470 0.032 0.000 0.272 96 S C -1.339 173.255 174.600 -0.009 0.000 1.140 96 S CA -0.414 57.654 58.200 -0.220 0.000 0.920 96 S CB 1.642 64.753 63.200 -0.148 0.000 1.083 96 S HN 1.163 nan 8.310 nan 0.000 0.476 97 A N 2.794 125.579 122.820 -0.058 0.000 2.486 97 A HA 0.903 5.243 4.320 0.032 0.000 0.300 97 A C -0.700 177.003 177.584 0.198 0.000 1.048 97 A CA -0.815 51.277 52.037 0.091 0.000 0.696 97 A CB 0.873 19.898 19.000 0.043 0.000 1.278 97 A HN 0.925 nan 8.150 nan 0.000 0.405 98 I N -1.450 119.293 120.570 0.288 0.000 3.133 98 I HA 0.743 4.932 4.170 0.032 0.000 0.311 98 I C -0.297 176.036 176.117 0.360 0.000 1.072 98 I CA -1.207 60.302 61.300 0.348 0.000 1.015 98 I CB 1.828 39.951 38.000 0.204 0.000 1.233 98 I HN 0.555 nan 8.210 nan 0.000 0.473 99 R N 1.817 122.481 120.500 0.273 0.000 2.294 99 R HA 0.520 4.879 4.340 0.032 0.000 0.319 99 R C -0.263 176.082 176.300 0.076 0.000 0.984 99 R CA -0.375 55.790 56.100 0.108 0.000 0.861 99 R CB 1.954 32.244 30.300 -0.017 0.000 1.104 99 R HN 0.761 nan 8.270 nan 0.000 0.451 100 R N 0.955 121.487 120.500 0.052 0.000 3.749 100 R HA 0.073 4.432 4.340 0.032 0.000 0.142 100 R C 0.053 176.355 176.300 0.004 0.000 0.750 100 R CA -0.154 55.965 56.100 0.031 0.000 1.004 100 R CB 0.186 30.518 30.300 0.054 0.000 1.509 100 R HN 0.266 nan 8.270 nan 0.000 0.494 101 N N 2.277 120.987 118.700 0.017 0.000 3.012 101 N HA 0.215 4.975 4.740 0.032 0.000 0.270 101 N C -2.737 172.774 175.510 0.002 0.000 1.469 101 N CA -2.052 51.000 53.050 0.003 0.000 0.928 101 N CB 1.062 39.556 38.487 0.011 0.000 1.219 101 N HN -0.021 nan 8.380 nan 0.000 0.492 102 P HA 0.315 nan 4.420 nan 0.000 0.280 102 P C -2.728 174.552 177.300 -0.033 0.000 1.244 102 P CA -1.316 61.766 63.100 -0.031 0.000 0.784 102 P CB 0.413 32.062 31.700 -0.085 0.000 0.913 103 P HA 0.194 nan 4.420 nan 0.000 0.269 103 P C 0.009 177.283 177.300 -0.044 0.000 1.252 103 P CA 0.328 63.413 63.100 -0.025 0.000 0.780 103 P CB 0.094 31.785 31.700 -0.014 0.000 0.829 104 M N 2.297 121.872 119.600 -0.042 0.000 2.291 104 M HA 0.607 5.106 4.480 0.032 0.000 0.324 104 M C 0.862 177.136 176.300 -0.044 0.000 1.148 104 M CA 0.025 55.296 55.300 -0.049 0.000 1.104 104 M CB 0.587 33.162 32.600 -0.043 0.000 1.483 104 M HN 0.613 nan 8.290 nan 0.000 0.467 105 G N 0.414 109.187 108.800 -0.046 0.000 3.014 105 G HA2 0.458 4.437 3.960 0.032 0.000 0.683 105 G HA3 0.458 4.437 3.960 0.032 0.000 0.683 105 G C -0.312 174.557 174.900 -0.052 0.000 1.271 105 G CA 0.002 45.076 45.100 -0.042 0.000 0.843 105 G HN 1.339 nan 8.290 nan 0.000 0.612 106 G N 1.006 109.779 108.800 -0.045 0.000 2.756 106 G HA2 0.071 4.050 3.960 0.032 0.000 0.678 106 G HA3 0.071 4.050 3.960 0.032 0.000 0.678 106 G C 0.452 175.329 174.900 -0.040 0.000 1.349 106 G CA 0.445 45.516 45.100 -0.049 0.000 0.847 106 G HN 1.457 nan 8.290 nan 0.000 0.548 107 N N -1.156 117.528 118.700 -0.027 0.000 2.373 107 N HA 0.089 4.849 4.740 0.032 0.000 0.181 107 N C 1.133 176.650 175.510 0.012 0.000 1.082 107 N CA 0.656 53.703 53.050 -0.004 0.000 0.885 107 N CB 0.436 38.934 38.487 0.018 0.000 0.977 107 N HN 0.527 nan 8.380 nan 0.000 0.462 108 V N 2.061 121.967 119.914 -0.013 0.000 2.521 108 V HA 0.044 4.183 4.120 0.032 0.000 0.286 108 V C 0.454 176.533 176.094 -0.024 0.000 1.034 108 V CA -0.293 62.009 62.300 0.003 0.000 1.045 108 V CB 1.253 32.971 31.823 -0.175 0.000 0.974 108 V HN -0.141 nan 8.190 nan 0.000 0.480 109 V N 7.290 127.207 119.914 0.004 0.000 2.368 109 V HA 0.321 4.460 4.120 0.032 0.000 0.266 109 V C 0.182 176.225 176.094 -0.086 0.000 1.045 109 V CA -0.167 62.058 62.300 -0.126 0.000 0.899 109 V CB 0.775 32.474 31.823 -0.206 0.000 1.006 109 V HN 0.612 nan 8.190 nan 0.000 0.470 110 I N 5.748 126.228 120.570 -0.151 0.000 2.304 110 I HA 0.326 4.515 4.170 0.032 0.000 0.291 110 I C -0.547 175.525 176.117 -0.075 0.000 1.018 110 I CA -0.105 61.203 61.300 0.013 0.000 1.260 110 I CB 0.777 38.771 38.000 -0.011 0.000 1.390 110 I HN 0.443 nan 8.210 nan 0.000 0.475 111 F N 5.304 125.443 119.950 0.314 0.000 2.351 111 F HA 0.130 4.677 4.527 0.032 0.000 0.362 111 F C 1.609 177.614 175.800 0.342 0.000 1.131 111 F CA -0.844 57.342 58.000 0.309 0.000 1.187 111 F CB 0.023 39.228 39.000 0.343 0.000 1.434 111 F HN 0.529 nan 8.300 nan 0.000 0.553 112 D N -0.237 120.342 120.400 0.300 0.000 2.219 112 D HA -0.104 4.555 4.640 0.032 0.000 0.205 112 D C 0.230 176.675 176.300 0.242 0.000 0.970 112 D CA 0.696 54.834 54.000 0.231 0.000 0.851 112 D CB -0.198 40.675 40.800 0.123 0.000 0.943 112 D HN 0.264 nan 8.370 nan 0.000 0.488 113 T N 1.798 116.500 114.554 0.246 0.000 2.781 113 T HA 0.371 4.740 4.350 0.032 0.000 0.305 113 T C -0.035 174.801 174.700 0.227 0.000 1.001 113 T CA -0.632 61.587 62.100 0.198 0.000 0.950 113 T CB 2.035 70.992 68.868 0.148 0.000 0.955 113 T HN -0.121 nan 8.240 nan 0.000 0.471 114 V N 5.582 125.630 119.914 0.223 0.000 2.555 114 V HA 0.174 4.313 4.120 0.032 0.000 0.286 114 V C 1.059 177.245 176.094 0.153 0.000 1.044 114 V CA -0.275 62.159 62.300 0.225 0.000 1.026 114 V CB 0.704 32.673 31.823 0.244 0.000 0.981 114 V HN 0.801 nan 8.190 nan 0.000 0.480 115 I N 2.401 123.049 120.570 0.130 0.000 2.810 115 I HA 0.141 4.330 4.170 0.032 0.000 0.262 115 I C 0.807 176.975 176.117 0.085 0.000 1.131 115 I CA 1.078 62.431 61.300 0.088 0.000 1.453 115 I CB 0.200 38.235 38.000 0.058 0.000 1.161 115 I HN 0.623 nan 8.210 nan 0.000 0.444 116 T N 1.457 116.074 114.554 0.105 0.000 2.956 116 T HA 0.355 4.724 4.350 0.032 0.000 0.312 116 T C -0.415 174.398 174.700 0.190 0.000 1.151 116 T CA -0.397 61.770 62.100 0.111 0.000 1.024 116 T CB 2.367 71.273 68.868 0.064 0.000 1.140 116 T HN -0.043 nan 8.240 nan 0.000 0.473 117 N N 2.043 120.854 118.700 0.185 0.000 2.658 117 N HA 0.102 4.861 4.740 0.032 0.000 0.238 117 N C -0.981 174.631 175.510 0.170 0.000 1.495 117 N CA -0.417 52.770 53.050 0.229 0.000 0.883 117 N CB 0.784 39.398 38.487 0.212 0.000 1.463 117 N HN 0.560 nan 8.380 nan 0.000 0.531 118 Q N 1.286 121.185 119.800 0.165 0.000 2.271 118 Q HA 0.155 4.515 4.340 0.032 0.000 0.273 118 Q C -0.034 176.044 176.000 0.130 0.000 1.051 118 Q CA 1.047 56.925 55.803 0.125 0.000 0.901 118 Q CB 0.237 29.039 28.738 0.106 0.000 1.174 118 Q HN 0.404 nan 8.270 nan 0.000 0.385 119 E N 2.815 123.071 120.200 0.092 0.000 3.413 119 E HA -0.281 4.089 4.350 0.032 0.000 0.300 119 E C -0.923 175.708 176.600 0.052 0.000 0.891 119 E CA 0.733 57.176 56.400 0.072 0.000 1.050 119 E CB -1.082 28.669 29.700 0.085 0.000 1.534 119 E HN 0.949 nan 8.360 nan 0.000 0.436 120 E N -1.875 118.363 120.200 0.064 0.000 2.202 120 E HA -0.241 4.128 4.350 0.032 0.000 0.214 120 E C -1.545 175.040 176.600 -0.025 0.000 1.303 120 E CA 0.470 56.895 56.400 0.042 0.000 0.714 120 E CB -0.422 29.292 29.700 0.024 0.000 1.130 120 E HN 0.446 nan 8.360 nan 0.000 0.356 121 P HA -0.154 nan 4.420 nan 0.000 0.231 121 P C 0.043 177.148 177.300 -0.326 0.000 1.168 121 P CA 0.929 63.864 63.100 -0.275 0.000 0.779 121 P CB 0.105 31.570 31.700 -0.391 0.000 0.844 122 Y N 1.840 121.949 120.300 -0.318 0.000 2.326 122 Y HA 0.308 4.877 4.550 0.031 0.000 0.337 122 Y C 0.125 175.932 175.900 -0.155 0.000 1.023 122 Y CA -0.758 57.112 58.100 -0.383 0.000 1.143 122 Y CB 0.777 38.787 38.460 -0.750 0.000 1.183 122 Y HN -0.164 nan 8.280 nan 0.000 0.485 123 Q N 5.486 124.796 119.800 -0.816 0.000 2.377 123 Q HA 0.115 4.474 4.340 0.032 0.000 0.249 123 Q C 0.497 175.997 176.000 -0.834 0.000 1.005 123 Q CA -0.462 54.998 55.803 -0.573 0.000 0.912 123 Q CB 0.590 29.094 28.738 -0.391 0.000 1.223 123 Q HN 0.831 nan 8.270 nan 0.000 0.459 124 N N 1.375 119.832 118.700 -0.405 0.000 2.381 124 N HA -0.233 4.527 4.740 0.032 0.000 0.182 124 N C 1.233 176.734 175.510 -0.015 0.000 1.025 124 N CA 1.579 54.561 53.050 -0.113 0.000 0.888 124 N CB -0.276 38.307 38.487 0.159 0.000 0.965 124 N HN 0.712 nan 8.380 nan 0.000 0.438 125 H N -1.725 117.273 119.070 -0.120 0.000 2.482 125 H HA 0.261 4.836 4.556 0.033 0.000 0.286 125 H C 1.637 176.909 175.328 -0.094 0.000 1.017 125 H CA 1.038 57.039 56.048 -0.079 0.000 1.322 125 H CB -0.114 29.602 29.762 -0.078 0.000 1.426 125 H HN 0.299 nan 8.280 nan 0.000 0.546 126 S N -1.072 114.141 115.700 -0.812 0.000 2.506 126 S HA 0.282 4.772 4.470 0.032 0.000 0.219 126 S C 1.821 176.239 174.600 -0.304 0.000 1.031 126 S CA 0.129 57.976 58.200 -0.589 0.000 0.911 126 S CB 0.187 62.946 63.200 -0.735 0.000 0.812 126 S HN 0.861 nan 8.310 nan 0.000 0.497 127 G N 1.333 109.995 108.800 -0.229 0.000 2.136 127 G HA2 -0.240 3.739 3.960 0.032 0.000 0.242 127 G HA3 -0.240 3.739 3.960 0.032 0.000 0.242 127 G C -0.041 175.035 174.900 0.294 0.000 0.989 127 G CA -0.003 45.189 45.100 0.153 0.000 0.682 127 G HN 0.613 nan 8.290 nan 0.000 0.522 128 R N -0.761 119.711 120.500 -0.047 0.000 2.514 128 R HA 0.612 4.972 4.340 0.032 0.000 0.301 128 R C -0.370 176.002 176.300 0.119 0.000 0.962 128 R CA -0.887 55.300 56.100 0.145 0.000 0.882 128 R CB 1.243 31.518 30.300 -0.042 0.000 1.143 128 R HN 0.204 nan 8.270 nan 0.000 0.452 129 F N 3.298 123.358 119.950 0.184 0.000 2.410 129 F HA 0.375 4.923 4.527 0.034 0.000 0.348 129 F C -0.627 175.192 175.800 0.032 0.000 1.106 129 F CA -0.519 57.507 58.000 0.043 0.000 1.163 129 F CB 0.926 40.005 39.000 0.131 0.000 1.129 129 F HN 0.095 nan 8.300 nan 0.000 0.516 130 V N 6.765 126.298 119.914 -0.635 0.000 2.417 130 V HA 0.167 4.307 4.120 0.032 0.000 0.291 130 V C -0.407 175.211 176.094 -0.793 0.000 1.024 130 V CA -1.075 60.945 62.300 -0.467 0.000 0.861 130 V CB 1.231 32.893 31.823 -0.268 0.000 0.985 130 V HN 1.008 nan 8.190 nan 0.000 0.436 131 C N 4.775 123.865 119.300 -0.349 0.000 2.555 131 C HA 0.339 4.819 4.460 0.032 0.000 0.385 131 C C 1.720 176.658 174.990 -0.086 0.000 1.296 131 C CA 0.406 59.327 59.018 -0.161 0.000 1.757 131 C CB -0.363 27.397 27.740 0.032 0.000 2.445 131 C HN 1.049 nan 8.230 nan 0.000 0.571 132 T N 3.891 118.421 114.554 -0.039 0.000 2.988 132 T HA 0.059 4.428 4.350 0.032 0.000 0.240 132 T C 0.466 175.222 174.700 0.093 0.000 1.014 132 T CA 0.469 62.579 62.100 0.017 0.000 1.155 132 T CB 0.033 68.906 68.868 0.009 0.000 0.872 132 T HN 0.542 nan 8.240 nan 0.000 0.440 133 V N 4.823 124.846 119.914 0.183 0.000 2.368 133 V HA 0.285 4.424 4.120 0.032 0.000 0.266 133 V C -2.436 173.831 176.094 0.289 0.000 1.045 133 V CA -2.154 60.275 62.300 0.215 0.000 0.899 133 V CB 0.710 32.669 31.823 0.226 0.000 1.006 133 V HN 0.215 nan 8.190 nan 0.000 0.470 134 P HA 0.455 nan 4.420 nan 0.000 0.268 134 P C 0.391 177.803 177.300 0.186 0.000 1.204 134 P CA 0.607 63.815 63.100 0.180 0.000 0.768 134 P CB 0.835 32.599 31.700 0.107 0.000 0.842 135 G N 1.234 110.135 108.800 0.168 0.000 2.333 135 G HA2 0.238 4.217 3.960 0.032 0.000 0.288 135 G HA3 0.238 4.217 3.960 0.032 0.000 0.288 135 G C -2.041 172.780 174.900 -0.131 0.000 1.286 135 G CA -0.669 44.440 45.100 0.015 0.000 0.865 135 G HN 0.211 nan 8.290 nan 0.000 0.506 136 Y N 0.153 120.202 120.300 -0.417 0.000 2.326 136 Y HA 0.689 5.250 4.550 0.018 0.000 0.337 136 Y C -0.253 175.428 175.900 -0.366 0.000 1.023 136 Y CA -0.212 57.661 58.100 -0.378 0.000 1.143 136 Y CB 1.274 39.278 38.460 -0.759 0.000 1.183 136 Y HN 0.454 nan 8.280 nan 0.000 0.485 137 Y N 1.637 121.878 120.300 -0.097 0.000 2.509 137 Y HA 0.365 4.932 4.550 0.028 0.000 0.341 137 Y C -0.843 174.848 175.900 -0.349 0.000 1.038 137 Y CA -1.436 56.489 58.100 -0.291 0.000 1.089 137 Y CB 1.293 39.485 38.460 -0.447 0.000 1.241 137 Y HN 0.494 nan 8.280 nan 0.000 0.468 138 Y N 2.524 122.381 120.300 -0.738 0.000 2.330 138 Y HA 0.567 5.132 4.550 0.026 0.000 0.336 138 Y C -1.657 173.598 175.900 -1.075 0.000 1.036 138 Y CA -1.730 55.879 58.100 -0.820 0.000 1.125 138 Y CB 0.514 38.371 38.460 -1.006 0.000 1.194 138 Y HN 0.448 nan 8.280 nan 0.000 0.469 139 F N 3.165 122.487 119.950 -1.046 0.000 2.529 139 F HA 0.564 5.108 4.527 0.027 0.000 0.320 139 F C 0.034 175.337 175.800 -0.827 0.000 1.118 139 F CA -0.630 56.932 58.000 -0.730 0.000 0.915 139 F CB 2.401 41.219 39.000 -0.303 0.000 1.161 139 F HN 0.368 nan 8.300 nan 0.000 0.445 140 T N 4.000 118.358 114.554 -0.328 0.000 2.923 140 T HA 0.712 5.081 4.350 0.032 0.000 0.311 140 T C -1.609 173.106 174.700 0.026 0.000 1.183 140 T CA -0.532 61.401 62.100 -0.277 0.000 1.020 140 T CB 0.830 69.517 68.868 -0.302 0.000 1.165 140 T HN 0.412 nan 8.240 nan 0.000 0.482 141 F N 1.547 121.462 119.950 -0.058 0.000 2.576 141 F HA 0.885 5.429 4.527 0.029 0.000 0.313 141 F C -0.964 174.816 175.800 -0.035 0.000 1.078 141 F CA -1.124 56.864 58.000 -0.021 0.000 0.921 141 F CB 1.756 40.740 39.000 -0.026 0.000 1.232 141 F HN 0.340 nan 8.300 nan 0.000 0.459 142 Q N 2.460 122.384 119.800 0.208 0.000 2.397 142 Q HA 0.617 4.977 4.340 0.032 0.000 0.260 142 Q C -1.476 174.679 176.000 0.260 0.000 1.002 142 Q CA -0.435 55.457 55.803 0.149 0.000 0.716 142 Q CB 2.366 31.127 28.738 0.038 0.000 1.258 142 Q HN 0.686 nan 8.270 nan 0.000 0.477 143 V N 2.518 122.628 119.914 0.326 0.000 2.495 143 V HA 0.447 4.587 4.120 0.032 0.000 0.298 143 V C -0.761 175.449 176.094 0.193 0.000 1.031 143 V CA -0.961 61.512 62.300 0.287 0.000 0.871 143 V CB 1.736 33.736 31.823 0.296 0.000 0.988 143 V HN 0.595 nan 8.190 nan 0.000 0.432 144 L N 4.283 125.601 121.223 0.159 0.000 2.290 144 L HA 0.686 5.046 4.340 0.032 0.000 0.284 144 L C 0.212 177.192 176.870 0.182 0.000 1.078 144 L CA 1.097 56.017 54.840 0.133 0.000 0.815 144 L CB 1.323 43.419 42.059 0.062 0.000 1.162 144 L HN 0.805 nan 8.230 nan 0.000 0.435 145 S N 2.903 118.725 115.700 0.204 0.000 2.632 145 S HA 0.530 5.019 4.470 0.032 0.000 0.289 145 S C 0.027 174.778 174.600 0.252 0.000 1.115 145 S CA -0.413 57.952 58.200 0.275 0.000 0.889 145 S CB 1.760 65.116 63.200 0.261 0.000 1.116 145 S HN 0.780 nan 8.310 nan 0.000 0.486 146 Q N 0.143 120.093 119.800 0.250 0.000 2.211 146 Q HA 0.252 4.612 4.340 0.032 0.000 0.242 146 Q C -0.218 175.288 176.000 -0.823 0.000 0.825 146 Q CA 0.018 55.579 55.803 -0.403 0.000 0.951 146 Q CB 0.839 29.194 28.738 -0.639 0.000 1.130 146 Q HN 0.804 nan 8.270 nan 0.000 0.496 147 W N 0.681 122.021 121.300 0.067 0.000 4.473 147 W HA 0.310 4.989 4.660 0.031 0.000 0.444 147 W C 0.042 176.598 176.519 0.062 0.000 3.452 147 W CA -0.451 56.881 57.345 -0.023 0.000 1.169 147 W CB 0.538 29.886 29.460 -0.187 0.000 2.119 147 W HN -0.295 nan 8.180 nan 0.000 0.355 148 E N 0.952 121.374 120.200 0.371 0.000 2.222 148 E HA 0.541 4.910 4.350 0.032 0.000 0.267 148 E C -1.549 175.186 176.600 0.225 0.000 0.884 148 E CA -0.719 55.822 56.400 0.235 0.000 0.764 148 E CB 2.848 32.652 29.700 0.173 0.000 1.169 148 E HN 0.094 nan 8.360 nan 0.000 0.413 149 I N 2.415 123.092 120.570 0.178 0.000 2.571 149 I HA 0.369 4.559 4.170 0.032 0.000 0.289 149 I C -1.586 174.607 176.117 0.126 0.000 1.115 149 I CA -0.497 60.893 61.300 0.150 0.000 1.045 149 I CB 0.959 39.054 38.000 0.159 0.000 1.238 149 I HN 0.601 nan 8.210 nan 0.000 0.424 150 c N 7.572 126.227 118.600 0.092 0.000 2.369 150 c HA 0.682 5.271 4.570 0.032 0.000 0.322 150 c C -0.420 173.696 174.090 0.043 0.000 1.258 150 c CA -0.601 55.777 56.329 0.081 0.000 1.487 150 c CB 1.025 43.567 42.510 0.053 0.000 2.165 150 c HN 0.568 nan 8.230 nan 0.000 0.483 151 L N 2.578 123.839 121.223 0.064 0.000 2.401 151 L HA 0.696 5.055 4.340 0.032 0.000 0.266 151 L C -0.225 176.647 176.870 0.003 0.000 0.991 151 L CA -0.019 54.779 54.840 -0.070 0.000 0.818 151 L CB 2.106 43.974 42.059 -0.319 0.000 1.321 151 L HN 0.630 nan 8.230 nan 0.000 0.413 152 S N 2.417 118.055 115.700 -0.103 0.000 2.557 152 S HA 0.613 5.103 4.470 0.032 0.000 0.291 152 S C -0.753 173.771 174.600 -0.126 0.000 1.116 152 S CA -0.524 57.652 58.200 -0.040 0.000 0.992 152 S CB 1.233 64.386 63.200 -0.079 0.000 1.028 152 S HN 0.435 nan 8.310 nan 0.000 0.484 153 I N 4.837 125.402 120.570 -0.009 0.000 2.363 153 I HA 0.289 4.478 4.170 0.032 0.000 0.292 153 I C -0.391 175.546 176.117 -0.301 0.000 1.075 153 I CA -0.273 60.940 61.300 -0.145 0.000 1.333 153 I CB 0.860 38.873 38.000 0.021 0.000 1.415 153 I HN 0.283 nan 8.210 nan 0.000 0.502 154 V N 5.304 124.873 119.914 -0.575 0.000 2.769 154 V HA 0.648 4.787 4.120 0.032 0.000 0.312 154 V C 0.100 175.580 176.094 -1.024 0.000 1.058 154 V CA -0.467 61.373 62.300 -0.767 0.000 0.952 154 V CB 1.942 33.219 31.823 -0.911 0.000 1.019 154 V HN 0.836 nan 8.190 nan 0.000 0.445 155 S N 1.335 116.563 115.700 -0.786 0.000 2.661 155 S HA 0.890 5.379 4.470 0.032 0.000 0.285 155 S C -0.626 173.758 174.600 -0.360 0.000 1.138 155 S CA -0.236 57.599 58.200 -0.607 0.000 0.855 155 S CB 2.131 65.126 63.200 -0.341 0.000 1.136 155 S HN 1.344 nan 8.310 nan 0.000 0.484 156 S N 0.117 115.782 115.700 -0.058 0.000 2.570 156 S HA 0.806 5.295 4.470 0.032 0.000 0.286 156 S C -0.923 173.708 174.600 0.051 0.000 1.099 156 S CA -0.626 57.621 58.200 0.078 0.000 0.913 156 S CB 1.624 64.989 63.200 0.275 0.000 1.085 156 S HN 0.986 nan 8.310 nan 0.000 0.480 157 S N 0.805 116.526 115.700 0.035 0.000 2.647 157 S HA 0.568 5.057 4.470 0.032 0.000 0.300 157 S C -0.366 174.251 174.600 0.029 0.000 1.129 157 S CA -0.724 57.492 58.200 0.027 0.000 1.029 157 S CB 0.288 63.493 63.200 0.009 0.000 1.007 157 S HN 0.903 nan 8.310 nan 0.000 0.484 158 R N 2.842 123.359 120.500 0.028 0.000 3.641 158 R HA -0.205 4.155 4.340 0.032 0.000 0.286 158 R C 1.094 177.410 176.300 0.027 0.000 1.153 158 R CA 0.890 57.004 56.100 0.022 0.000 0.775 158 R CB -2.161 28.149 30.300 0.017 0.000 1.215 158 R HN 1.393 nan 8.270 nan 0.000 0.474 159 G N -1.055 107.770 108.800 0.041 0.000 2.205 159 G HA2 -0.390 3.589 3.960 0.032 0.000 0.261 159 G HA3 -0.390 3.589 3.960 0.032 0.000 0.261 159 G C 0.065 175.001 174.900 0.061 0.000 0.980 159 G CA 0.564 45.691 45.100 0.046 0.000 0.632 159 G HN 0.453 nan 8.290 nan 0.000 0.533 160 Q N 0.497 120.329 119.800 0.054 0.000 2.294 160 Q HA 0.533 4.892 4.340 0.032 0.000 0.257 160 Q C 0.319 176.358 176.000 0.065 0.000 0.955 160 Q CA -0.577 55.256 55.803 0.050 0.000 0.936 160 Q CB 2.185 30.940 28.738 0.028 0.000 1.188 160 Q HN 0.195 nan 8.270 nan 0.000 0.420 161 V N 4.090 124.055 119.914 0.085 0.000 2.572 161 V HA 0.088 4.227 4.120 0.032 0.000 0.291 161 V C 0.277 176.372 176.094 0.003 0.000 1.039 161 V CA 0.127 62.484 62.300 0.094 0.000 1.055 161 V CB 0.392 32.309 31.823 0.157 0.000 0.969 161 V HN 0.682 nan 8.190 nan 0.000 0.482 162 R N 5.230 125.687 120.500 -0.071 0.000 2.312 162 R HA 0.432 4.791 4.340 0.032 0.000 0.310 162 R C -0.402 175.808 176.300 -0.150 0.000 1.064 162 R CA -0.790 55.252 56.100 -0.095 0.000 0.983 162 R CB 1.128 31.371 30.300 -0.095 0.000 1.139 162 R HN 0.580 nan 8.270 nan 0.000 0.536 163 R N 0.963 121.398 120.500 -0.107 0.000 2.641 163 R HA 0.238 4.597 4.340 0.032 0.000 0.269 163 R C 0.231 176.464 176.300 -0.111 0.000 1.074 163 R CA 0.011 56.041 56.100 -0.117 0.000 1.133 163 R CB 1.371 31.628 30.300 -0.071 0.000 1.029 163 R HN 0.448 nan 8.270 nan 0.000 0.488 164 S N 0.650 116.278 115.700 -0.120 0.000 3.132 164 S HA 0.477 4.966 4.470 0.032 0.000 0.322 164 S C -0.473 174.065 174.600 -0.103 0.000 1.124 164 S CA -0.787 57.354 58.200 -0.098 0.000 0.906 164 S CB 0.651 63.793 63.200 -0.097 0.000 1.349 164 S HN 0.350 nan 8.310 nan 0.000 0.686 165 L N 1.644 122.803 121.223 -0.106 0.000 2.482 165 L HA 0.367 4.727 4.340 0.032 0.000 0.273 165 L C 1.020 177.700 176.870 -0.315 0.000 1.228 165 L CA 0.199 54.907 54.840 -0.221 0.000 0.827 165 L CB -0.327 41.592 42.059 -0.234 0.000 1.099 165 L HN 0.837 nan 8.230 nan 0.000 0.494 166 G N 1.113 109.621 108.800 -0.486 0.000 2.473 166 G HA2 0.691 4.670 3.960 0.032 0.000 0.321 166 G HA3 0.691 4.670 3.960 0.032 0.000 0.321 166 G C -1.563 172.870 174.900 -0.778 0.000 1.200 166 G CA -0.365 44.494 45.100 -0.401 0.000 0.963 166 G HN 0.345 nan 8.290 nan 0.000 0.483 167 F N -0.422 119.619 119.950 0.152 0.000 2.573 167 F HA 0.499 5.044 4.527 0.029 0.000 0.316 167 F C -0.079 175.817 175.800 0.161 0.000 1.148 167 F CA -0.837 57.265 58.000 0.170 0.000 0.940 167 F CB 2.085 41.229 39.000 0.240 0.000 1.214 167 F HN 0.469 nan 8.300 nan 0.000 0.448 168 c N 1.465 120.224 118.600 0.264 0.000 2.634 168 c HA 0.593 5.182 4.570 0.032 0.000 0.313 168 c C -1.055 173.137 174.090 0.170 0.000 1.198 168 c CA -0.827 55.613 56.329 0.185 0.000 1.605 168 c CB 2.084 44.663 42.510 0.114 0.000 2.196 168 c HN 0.760 nan 8.230 nan 0.000 0.486 169 D N 1.093 121.585 120.400 0.155 0.000 2.481 169 D HA 0.374 5.033 4.640 0.032 0.000 0.246 169 D C 0.147 176.518 176.300 0.119 0.000 1.109 169 D CA 0.057 54.133 54.000 0.127 0.000 0.845 169 D CB 1.683 42.558 40.800 0.125 0.000 1.160 169 D HN 0.770 nan 8.370 nan 0.000 0.534 170 T N -0.258 114.355 114.554 0.099 0.000 3.266 170 T HA 0.105 4.474 4.350 0.032 0.000 0.278 170 T C 1.404 176.157 174.700 0.088 0.000 1.010 170 T CA -0.281 61.878 62.100 0.099 0.000 0.909 170 T CB 0.229 69.147 68.868 0.084 0.000 1.122 170 T HN 0.182 nan 8.240 nan 0.000 0.536 171 T N 2.608 117.206 114.554 0.073 0.000 2.624 171 T HA -0.180 4.189 4.350 0.032 0.000 0.268 171 T C 1.100 175.839 174.700 0.064 0.000 1.041 171 T CA 1.631 63.761 62.100 0.050 0.000 1.159 171 T CB -0.683 68.198 68.868 0.021 0.000 0.863 171 T HN 0.758 nan 8.240 nan 0.000 0.434 172 N N -0.064 118.688 118.700 0.088 0.000 2.756 172 N HA -0.189 4.570 4.740 0.032 0.000 0.248 172 N C -0.054 175.568 175.510 0.187 0.000 1.062 172 N CA 0.211 53.384 53.050 0.204 0.000 0.696 172 N CB -0.223 38.388 38.487 0.207 0.000 0.946 172 N HN 0.256 nan 8.380 nan 0.000 0.548 173 K N -0.324 120.054 120.400 -0.036 0.000 2.438 173 K HA 0.165 4.504 4.320 0.032 0.000 0.206 173 K C 1.245 177.630 176.600 -0.358 0.000 1.081 173 K CA 0.820 57.059 56.287 -0.079 0.000 1.053 173 K CB 0.478 32.938 32.500 -0.068 0.000 0.908 173 K HN 0.491 nan 8.250 nan 0.000 0.556 174 G N 1.758 109.954 108.800 -1.007 0.000 2.159 174 G HA2 -0.248 3.732 3.960 0.032 0.000 0.256 174 G HA3 -0.248 3.732 3.960 0.032 0.000 0.256 174 G C -0.040 174.371 174.900 -0.815 0.000 0.977 174 G CA 0.169 44.383 45.100 -1.476 0.000 0.652 174 G HN 0.178 nan 8.290 nan 0.000 0.531 175 L N -0.055 120.823 121.223 -0.575 0.000 2.334 175 L HA 0.646 5.005 4.340 0.032 0.000 0.273 175 L C 0.812 177.485 176.870 -0.328 0.000 1.013 175 L CA -1.438 53.127 54.840 -0.458 0.000 0.816 175 L CB 1.160 43.059 42.059 -0.268 0.000 1.278 175 L HN 0.054 nan 8.230 nan 0.000 0.431 176 F N 2.246 122.082 119.950 -0.190 0.000 2.604 176 F HA -0.032 4.515 4.527 0.032 0.000 0.393 176 F C 0.659 176.398 175.800 -0.103 0.000 1.043 176 F CA 0.189 58.092 58.000 -0.162 0.000 1.227 176 F CB 0.204 39.097 39.000 -0.179 0.000 1.016 176 F HN 0.420 nan 8.300 nan 0.000 0.556 177 Q N 3.240 123.124 119.800 0.139 0.000 2.331 177 Q HA 0.401 4.760 4.340 0.032 0.000 0.272 177 Q C -1.029 175.028 176.000 0.095 0.000 1.062 177 Q CA -0.866 54.989 55.803 0.087 0.000 0.806 177 Q CB 2.629 31.404 28.738 0.062 0.000 1.312 177 Q HN 0.343 nan 8.270 nan 0.000 0.431 178 V N 2.156 122.112 119.914 0.070 0.000 2.348 178 V HA 0.230 4.369 4.120 0.032 0.000 0.270 178 V C 0.109 176.257 176.094 0.090 0.000 1.037 178 V CA -0.627 61.717 62.300 0.073 0.000 0.872 178 V CB 1.499 33.342 31.823 0.034 0.000 1.002 178 V HN 0.550 nan 8.190 nan 0.000 0.464 179 V N 6.418 126.420 119.914 0.147 0.000 2.546 179 V HA 0.706 4.846 4.120 0.032 0.000 0.284 179 V C 0.340 176.531 176.094 0.162 0.000 1.050 179 V CA 0.260 62.672 62.300 0.186 0.000 0.981 179 V CB 1.934 33.921 31.823 0.274 0.000 0.990 179 V HN 1.070 nan 8.190 nan 0.000 0.474 180 S N 4.466 120.139 115.700 -0.045 0.000 2.570 180 S HA 0.997 5.486 4.470 0.032 0.000 0.286 180 S C -0.399 173.586 174.600 -1.026 0.000 1.099 180 S CA -0.117 57.807 58.200 -0.461 0.000 0.913 180 S CB 1.996 65.006 63.200 -0.316 0.000 1.085 180 S HN 1.475 nan 8.310 nan 0.000 0.480 181 G N -0.914 106.828 108.800 -1.764 0.000 2.608 181 G HA2 0.823 4.802 3.960 0.032 0.000 0.291 181 G HA3 0.823 4.802 3.960 0.032 0.000 0.291 181 G C -0.548 173.617 174.900 -1.226 0.000 1.425 181 G CA -0.338 43.502 45.100 -2.101 0.000 0.787 181 G HN 1.657 nan 8.290 nan 0.000 0.484 182 G N -0.926 107.441 108.800 -0.721 0.000 2.404 182 G HA2 0.705 4.684 3.960 0.032 0.000 0.298 182 G HA3 0.705 4.684 3.960 0.032 0.000 0.298 182 G C -0.873 173.967 174.900 -0.101 0.000 1.577 182 G CA 0.113 44.978 45.100 -0.392 0.000 0.847 182 G HN 1.743 nan 8.290 nan 0.000 0.598 183 M N -0.388 119.121 119.600 -0.151 0.000 2.643 183 M HA 0.698 5.197 4.480 0.032 0.000 0.276 183 M C -1.412 174.973 176.300 0.142 0.000 1.200 183 M CA -1.084 54.287 55.300 0.119 0.000 0.863 183 M CB 1.714 34.393 32.600 0.132 0.000 1.711 183 M HN 0.414 nan 8.290 nan 0.000 0.492 184 V N 2.506 122.596 119.914 0.293 0.000 2.614 184 V HA 0.416 4.556 4.120 0.032 0.000 0.291 184 V C -0.300 175.918 176.094 0.206 0.000 1.049 184 V CA -0.195 62.269 62.300 0.273 0.000 1.038 184 V CB 1.100 33.079 31.823 0.260 0.000 0.980 184 V HN 0.665 nan 8.190 nan 0.000 0.481 185 L N 4.409 125.765 121.223 0.222 0.000 2.376 185 L HA 0.453 4.812 4.340 0.032 0.000 0.275 185 L C -0.076 176.829 176.870 0.057 0.000 0.987 185 L CA -0.273 54.653 54.840 0.142 0.000 0.828 185 L CB 1.864 44.006 42.059 0.139 0.000 1.249 185 L HN 0.651 nan 8.230 nan 0.000 0.409 186 Q N 4.246 123.965 119.800 -0.135 0.000 2.293 186 Q HA 0.484 4.843 4.340 0.032 0.000 0.263 186 Q C -1.473 174.426 176.000 -0.169 0.000 1.002 186 Q CA -0.171 55.372 55.803 -0.434 0.000 0.910 186 Q CB 0.815 29.108 28.738 -0.742 0.000 1.185 186 Q HN 0.553 nan 8.270 nan 0.000 0.401 187 L N 3.412 124.593 121.223 -0.071 0.000 2.362 187 L HA 0.454 4.814 4.340 0.032 0.000 0.271 187 L C -0.293 176.591 176.870 0.024 0.000 1.002 187 L CA -0.889 53.954 54.840 0.005 0.000 0.818 187 L CB 2.182 44.260 42.059 0.030 0.000 1.298 187 L HN 0.637 nan 8.230 nan 0.000 0.420 188 Q N 1.053 120.864 119.800 0.019 0.000 2.193 188 Q HA 0.274 4.633 4.340 0.032 0.000 0.246 188 Q C -0.609 175.418 176.000 0.044 0.000 0.959 188 Q CA -0.797 55.025 55.803 0.032 0.000 0.904 188 Q CB 1.672 30.421 28.738 0.018 0.000 1.238 188 Q HN 0.445 nan 8.270 nan 0.000 0.469 189 Q N 0.070 119.898 119.800 0.047 0.000 2.269 189 Q HA -0.010 4.350 4.340 0.032 0.000 0.300 189 Q C 0.447 176.459 176.000 0.020 0.000 1.070 189 Q CA 1.397 57.223 55.803 0.037 0.000 0.957 189 Q CB -0.145 28.615 28.738 0.036 0.000 1.131 189 Q HN 0.922 nan 8.270 nan 0.000 0.377 190 G N 3.793 112.596 108.800 0.005 0.000 2.241 190 G HA2 -0.229 3.751 3.960 0.032 0.000 0.244 190 G HA3 -0.229 3.751 3.960 0.032 0.000 0.244 190 G C -0.372 174.536 174.900 0.014 0.000 0.998 190 G CA 0.063 45.162 45.100 -0.001 0.000 0.621 190 G HN 0.717 nan 8.290 nan 0.000 0.519 191 D N 1.832 122.248 120.400 0.027 0.000 2.488 191 D HA 0.386 5.045 4.640 0.032 0.000 0.238 191 D C 0.853 177.205 176.300 0.086 0.000 1.138 191 D CA 0.749 54.777 54.000 0.048 0.000 0.873 191 D CB 0.496 41.316 40.800 0.032 0.000 1.183 191 D HN 0.555 nan 8.370 nan 0.000 0.458 192 Q N 0.532 120.418 119.800 0.142 0.000 2.266 192 Q HA 0.640 4.999 4.340 0.032 0.000 0.261 192 Q C -0.849 175.307 176.000 0.259 0.000 0.985 192 Q CA -0.972 54.982 55.803 0.252 0.000 0.873 192 Q CB 2.371 31.302 28.738 0.322 0.000 1.306 192 Q HN 0.176 nan 8.270 nan 0.000 0.447 193 V N 1.976 122.077 119.914 0.311 0.000 2.656 193 V HA 0.673 4.812 4.120 0.032 0.000 0.307 193 V C -1.155 175.159 176.094 0.366 0.000 1.051 193 V CA -0.754 61.546 62.300 0.001 0.000 0.893 193 V CB 1.178 32.650 31.823 -0.585 0.000 0.999 193 V HN 0.914 nan 8.190 nan 0.000 0.426 194 W N 2.628 123.934 121.300 0.011 0.000 3.005 194 W HA 0.819 5.505 4.660 0.043 0.000 0.343 194 W C -2.057 174.337 176.519 -0.207 0.000 1.243 194 W CA -1.158 56.201 57.345 0.023 0.000 1.186 194 W CB 0.974 30.460 29.460 0.043 0.000 1.453 194 W HN 0.327 nan 8.180 nan 0.000 0.575 195 V N 2.283 122.111 119.914 -0.144 0.000 2.407 195 V HA 0.366 4.505 4.120 0.032 0.000 0.278 195 V C -0.166 175.943 176.094 0.023 0.000 1.037 195 V CA -0.601 61.534 62.300 -0.275 0.000 0.900 195 V CB 1.014 32.551 31.823 -0.477 0.000 0.983 195 V HN 0.580 nan 8.190 nan 0.000 0.459 196 E N 3.679 123.852 120.200 -0.045 0.000 2.212 196 E HA 0.431 4.801 4.350 0.032 0.000 0.268 196 E C -0.731 175.839 176.600 -0.050 0.000 0.902 196 E CA -0.868 55.557 56.400 0.041 0.000 0.779 196 E CB 2.459 32.223 29.700 0.108 0.000 1.172 196 E HN 0.744 nan 8.360 nan 0.000 0.409 197 K N 1.636 122.018 120.400 -0.030 0.000 2.087 197 K HA 0.265 4.605 4.320 0.032 0.000 0.255 197 K C -0.261 176.336 176.600 -0.006 0.000 0.988 197 K CA -0.781 55.487 56.287 -0.032 0.000 0.915 197 K CB 1.013 33.494 32.500 -0.031 0.000 1.043 197 K HN 0.250 nan 8.250 nan 0.000 0.457 198 D N 2.505 122.907 120.400 0.002 0.000 2.417 198 D HA 0.043 4.703 4.640 0.032 0.000 0.250 198 D C -1.359 174.951 176.300 0.015 0.000 1.166 198 D CA -2.233 51.773 54.000 0.011 0.000 0.881 198 D CB 1.172 41.983 40.800 0.019 0.000 1.164 198 D HN 0.327 nan 8.370 nan 0.000 0.467 199 P HA -0.175 nan 4.420 nan 0.000 0.216 199 P C 0.806 178.115 177.300 0.015 0.000 1.150 199 P CA 1.140 64.247 63.100 0.011 0.000 0.843 199 P CB 0.375 32.079 31.700 0.006 0.000 0.787 200 K N -0.317 120.093 120.400 0.017 0.000 2.365 200 K HA 0.071 4.410 4.320 0.032 0.000 0.197 200 K C 0.656 177.277 176.600 0.035 0.000 1.042 200 K CA 0.623 56.922 56.287 0.020 0.000 0.987 200 K CB 0.192 32.701 32.500 0.015 0.000 0.779 200 K HN 0.294 nan 8.250 nan 0.000 0.484 201 K N -0.184 120.244 120.400 0.047 0.000 2.803 201 K HA 0.323 4.663 4.320 0.032 0.000 0.229 201 K C -0.268 176.383 176.600 0.085 0.000 1.084 201 K CA -0.258 56.075 56.287 0.077 0.000 1.063 201 K CB 1.658 34.204 32.500 0.077 0.000 1.254 201 K HN 0.024 nan 8.250 nan 0.000 0.551 202 G N 1.621 110.482 108.800 0.101 0.000 4.988 202 G HA2 -0.017 3.962 3.960 0.032 0.000 0.227 202 G HA3 -0.017 3.962 3.960 0.032 0.000 0.227 202 G C -0.903 174.069 174.900 0.119 0.000 0.955 202 G CA -0.237 44.913 45.100 0.082 0.000 0.784 202 G HN 0.558 nan 8.290 nan 0.000 0.537 203 H N 1.095 120.237 119.070 0.119 0.000 2.800 203 H HA 0.414 4.989 4.556 0.032 0.000 0.291 203 H C -0.787 174.638 175.328 0.161 0.000 1.076 203 H CA 0.220 56.371 56.048 0.171 0.000 1.452 203 H CB 0.833 30.785 29.762 0.316 0.000 1.461 203 H HN 0.091 nan 8.280 nan 0.000 0.488 204 I N 6.273 126.585 120.570 -0.429 0.000 2.433 204 I HA 0.035 4.224 4.170 0.032 0.000 0.292 204 I C -0.467 175.382 176.117 -0.446 0.000 1.001 204 I CA -1.093 60.019 61.300 -0.313 0.000 1.119 204 I CB 1.319 39.225 38.000 -0.158 0.000 1.289 204 I HN 0.527 nan 8.210 nan 0.000 0.438 205 Y N 5.681 125.812 120.300 -0.281 0.000 2.717 205 Y HA 0.065 4.634 4.550 0.032 0.000 0.330 205 Y C 0.068 175.953 175.900 -0.025 0.000 1.217 205 Y CA 0.209 58.282 58.100 -0.045 0.000 1.506 205 Y CB 0.411 38.963 38.460 0.153 0.000 1.268 205 Y HN 0.545 nan 8.280 nan 0.000 0.561 206 Q N 4.905 124.338 119.800 -0.611 0.000 2.341 206 Q HA 0.685 5.045 4.340 0.032 0.000 0.268 206 Q C -0.682 174.798 176.000 -0.866 0.000 1.013 206 Q CA -0.021 55.439 55.803 -0.571 0.000 0.798 206 Q CB 1.311 29.899 28.738 -0.250 0.000 1.253 206 Q HN 1.044 nan 8.270 nan 0.000 0.457 207 G N 0.824 109.179 108.800 -0.741 0.000 2.327 207 G HA2 0.241 4.220 3.960 0.032 0.000 0.291 207 G HA3 0.241 4.220 3.960 0.032 0.000 0.291 207 G C -0.458 174.436 174.900 -0.009 0.000 1.290 207 G CA -0.113 44.759 45.100 -0.380 0.000 0.857 207 G HN 0.798 nan 8.290 nan 0.000 0.520 208 S N -1.430 114.370 115.700 0.166 0.000 2.540 208 S HA 0.224 4.713 4.470 0.032 0.000 0.222 208 S C 1.254 175.961 174.600 0.178 0.000 1.008 208 S CA 0.967 59.259 58.200 0.154 0.000 0.939 208 S CB 0.498 63.754 63.200 0.094 0.000 0.865 208 S HN 0.576 nan 8.310 nan 0.000 0.499 209 E N 1.505 121.863 120.200 0.265 0.000 2.072 209 E HA 0.197 4.566 4.350 0.032 0.000 0.191 209 E C 0.870 177.428 176.600 -0.070 0.000 0.985 209 E CA 1.078 57.535 56.400 0.095 0.000 0.801 209 E CB 0.068 29.831 29.700 0.104 0.000 0.750 209 E HN 0.712 nan 8.360 nan 0.000 0.452 210 A N 0.203 122.967 122.820 -0.094 0.000 2.593 210 A HA 0.417 4.756 4.320 0.032 0.000 0.290 210 A C -1.610 175.975 177.584 0.002 0.000 1.126 210 A CA -0.855 51.059 52.037 -0.205 0.000 0.695 210 A CB 1.572 20.199 19.000 -0.621 0.000 1.290 210 A HN -0.069 nan 8.150 nan 0.000 0.414 211 D N 0.365 120.758 120.400 -0.013 0.000 2.340 211 D HA 0.623 5.282 4.640 0.032 0.000 0.240 211 D C -0.830 175.534 176.300 0.107 0.000 1.001 211 D CA -0.108 53.941 54.000 0.082 0.000 0.888 211 D CB 2.182 43.026 40.800 0.073 0.000 1.310 211 D HN 0.343 nan 8.370 nan 0.000 0.474 212 S N 0.413 116.225 115.700 0.188 0.000 2.501 212 S HA 0.527 5.016 4.470 0.032 0.000 0.301 212 S C -0.694 174.130 174.600 0.373 0.000 1.096 212 S CA -0.698 57.665 58.200 0.271 0.000 1.063 212 S CB 2.203 65.580 63.200 0.294 0.000 1.042 212 S HN 0.269 nan 8.310 nan 0.000 0.494 213 V N 4.194 124.295 119.914 0.313 0.000 2.709 213 V HA 0.725 4.864 4.120 0.032 0.000 0.308 213 V C -1.942 174.120 176.094 -0.054 0.000 1.062 213 V CA -0.739 61.644 62.300 0.138 0.000 0.901 213 V CB 1.704 33.560 31.823 0.054 0.000 1.003 213 V HN 0.794 nan 8.190 nan 0.000 0.425 214 F N 5.317 124.871 119.950 -0.660 0.000 2.477 214 F HA 0.837 5.382 4.527 0.029 0.000 0.335 214 F C -0.144 175.311 175.800 -0.574 0.000 1.130 214 F CA -0.639 56.922 58.000 -0.731 0.000 0.948 214 F CB 1.880 40.041 39.000 -1.399 0.000 1.154 214 F HN 0.483 nan 8.300 nan 0.000 0.439 215 S N 2.654 117.940 115.700 -0.690 0.000 2.570 215 S HA 0.967 5.456 4.470 0.032 0.000 0.286 215 S C -0.490 173.363 174.600 -1.245 0.000 1.099 215 S CA -0.661 56.869 58.200 -1.117 0.000 0.913 215 S CB 1.969 64.871 63.200 -0.495 0.000 1.085 215 S HN 1.059 nan 8.310 nan 0.000 0.480 216 G N 1.017 108.945 108.800 -1.452 0.000 2.703 216 G HA2 0.727 4.706 3.960 0.032 0.000 0.294 216 G HA3 0.727 4.706 3.960 0.032 0.000 0.294 216 G C -1.747 172.835 174.900 -0.530 0.000 1.451 216 G CA -0.748 43.694 45.100 -1.097 0.000 0.869 216 G HN 0.717 nan 8.290 nan 0.000 0.516 217 F N -0.320 119.358 119.950 -0.453 0.000 2.665 217 F HA 0.712 5.261 4.527 0.037 0.000 0.308 217 F C -1.122 174.549 175.800 -0.215 0.000 1.112 217 F CA -1.633 56.264 58.000 -0.172 0.000 0.972 217 F CB 1.345 40.261 39.000 -0.140 0.000 1.295 217 F HN 0.544 nan 8.300 nan 0.000 0.440 218 L N 3.443 124.612 121.223 -0.090 0.000 2.490 218 L HA 0.326 4.686 4.340 0.032 0.000 0.274 218 L C 0.119 176.921 176.870 -0.114 0.000 1.201 218 L CA 0.355 54.839 54.840 -0.593 0.000 0.869 218 L CB 0.328 42.060 42.059 -0.544 0.000 1.123 218 L HN 0.830 nan 8.230 nan 0.000 0.484 219 I N 4.245 124.707 120.570 -0.180 0.000 2.512 219 I HA 0.116 4.306 4.170 0.032 0.000 0.247 219 I C -0.202 176.000 176.117 0.143 0.000 1.094 219 I CA 0.408 61.737 61.300 0.048 0.000 1.427 219 I CB -0.066 37.959 38.000 0.042 0.000 1.149 219 I HN 0.620 nan 8.210 nan 0.000 0.438 220 F N -0.486 119.450 119.950 -0.024 0.000 2.650 220 F HA 0.625 5.169 4.527 0.028 0.000 0.310 220 F C -3.265 172.564 175.800 0.048 0.000 1.112 220 F CA -2.759 55.241 58.000 0.000 0.000 0.986 220 F CB 0.259 39.259 39.000 -0.000 0.000 1.285 220 F HN -0.315 nan 8.300 nan 0.000 0.440 221 P HA 0.258 nan 4.420 nan 0.000 0.272 221 P C -0.622 176.857 177.300 0.298 0.000 1.230 221 P CA -0.098 63.102 63.100 0.166 0.000 0.788 221 P CB 1.667 33.451 31.700 0.140 0.000 0.949 222 S N 0.000 115.837 115.700 0.228 0.000 2.498 222 S HA 0.000 4.489 4.470 0.032 0.000 0.327 222 S CA 0.000 58.361 58.200 0.269 0.000 1.107 222 S CB 0.000 63.344 63.200 0.241 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517