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 1obz_1_A DATA FIRST_RESID 111 DATA SEQUENCE DPREVILCKD QDGKIGLRLK SIDNGIFVQL VQANSPASLV GLRFGDQVLQ DATA SEQUENCE INGENCAGWS SDKAHKVLKQ AFGEKITMTI RDRPFERTIT MHKDSTGHVG DATA SEQUENCE FIFKNGKITS IVKDSSAARN GLLTEHNICE INGQNVIGLK DSQIADILST DATA SEQUENCE SGTVVTITIM PAF 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 111 D HA 0.000 nan 4.640 nan 0.000 0.175 111 D C 0.000 176.269 176.300 -0.051 0.000 2.045 111 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 111 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 112 P HA 0.690 nan 4.420 nan 0.000 0.274 112 P C -0.353 176.914 177.300 -0.055 0.000 1.256 112 P CA -0.550 62.509 63.100 -0.069 0.000 0.795 112 P CB 0.646 32.296 31.700 -0.083 0.000 1.038 113 R N -0.822 119.645 120.500 -0.056 0.000 2.807 113 R HA 0.553 4.824 4.340 -0.114 0.000 0.276 113 R C -0.723 175.551 176.300 -0.044 0.000 0.979 113 R CA -0.906 55.169 56.100 -0.043 0.000 0.928 113 R CB 1.654 31.933 30.300 -0.035 0.000 1.191 113 R HN 0.465 nan 8.270 nan 0.000 0.471 114 E N 1.983 122.163 120.200 -0.034 0.000 2.197 114 E HA 0.346 4.628 4.350 -0.114 0.000 0.281 114 E C -0.801 175.785 176.600 -0.023 0.000 0.995 114 E CA -0.959 55.423 56.400 -0.030 0.000 0.808 114 E CB 1.664 31.350 29.700 -0.024 0.000 1.093 114 E HN 0.505 nan 8.360 nan 0.000 0.394 115 V N 2.035 121.936 119.914 -0.021 0.000 2.823 115 V HA 0.636 4.688 4.120 -0.114 0.000 0.312 115 V C -0.509 175.581 176.094 -0.007 0.000 1.072 115 V CA -0.867 61.425 62.300 -0.013 0.000 0.937 115 V CB 1.600 33.416 31.823 -0.013 0.000 1.013 115 V HN 0.626 nan 8.190 nan 0.000 0.430 116 I N 4.215 124.783 120.570 -0.003 0.000 2.410 116 I HA 0.477 4.579 4.170 -0.114 0.000 0.286 116 I C -1.046 175.073 176.117 0.003 0.000 1.009 116 I CA -0.472 60.830 61.300 0.002 0.000 1.111 116 I CB 1.707 39.709 38.000 0.003 0.000 1.262 116 I HN 0.466 nan 8.210 nan 0.000 0.443 117 L N 6.127 127.353 121.223 0.006 0.000 2.325 117 L HA 0.427 4.699 4.340 -0.114 0.000 0.279 117 L C -0.246 176.626 176.870 0.004 0.000 1.054 117 L CA -0.224 54.620 54.840 0.006 0.000 0.804 117 L CB 1.526 43.591 42.059 0.010 0.000 1.200 117 L HN 0.600 nan 8.230 nan 0.000 0.436 118 C N 3.559 122.860 119.300 0.001 0.000 2.281 118 C HA 0.403 4.794 4.460 -0.114 0.000 0.323 118 C C 0.396 175.383 174.990 -0.005 0.000 1.270 118 C CA -1.096 57.919 59.018 -0.004 0.000 1.559 118 C CB -0.390 27.347 27.740 -0.005 0.000 2.239 118 C HN 0.772 nan 8.230 nan 0.000 0.488 119 K N 3.942 124.336 120.400 -0.011 0.000 2.518 119 K HA 0.115 4.366 4.320 -0.114 0.000 0.276 119 K C 0.540 177.134 176.600 -0.010 0.000 0.974 119 K CA 0.511 56.791 56.287 -0.011 0.000 0.986 119 K CB 0.554 33.041 32.500 -0.022 0.000 0.901 119 K HN 0.842 nan 8.250 nan 0.000 0.497 120 D N 0.758 121.155 120.400 -0.005 0.000 2.414 120 D HA -0.073 4.499 4.640 -0.114 0.000 0.259 120 D C 0.981 177.275 176.300 -0.010 0.000 1.269 120 D CA -0.097 53.901 54.000 -0.005 0.000 1.028 120 D CB 0.380 41.181 40.800 0.002 0.000 1.093 120 D HN 0.465 nan 8.370 nan 0.000 0.545 121 Q N -0.950 118.845 119.800 -0.008 0.000 2.096 121 Q HA -0.189 4.082 4.340 -0.114 0.000 0.208 121 Q C 0.681 176.674 176.000 -0.012 0.000 0.993 121 Q CA 1.901 57.698 55.803 -0.011 0.000 0.862 121 Q CB -0.128 28.606 28.738 -0.006 0.000 0.915 121 Q HN 0.515 nan 8.270 nan 0.000 0.416 122 D N -1.725 118.671 120.400 -0.006 0.000 2.363 122 D HA 0.053 4.624 4.640 -0.114 0.000 0.226 122 D C 0.902 177.196 176.300 -0.010 0.000 1.020 122 D CA 0.941 54.938 54.000 -0.005 0.000 0.892 122 D CB 0.290 41.091 40.800 0.002 0.000 0.900 122 D HN 0.496 nan 8.370 nan 0.000 0.531 123 G N 0.917 109.708 108.800 -0.015 0.000 2.136 123 G HA2 -0.300 3.592 3.960 -0.114 0.000 0.242 123 G HA3 -0.300 3.592 3.960 -0.114 0.000 0.242 123 G C 0.271 175.163 174.900 -0.014 0.000 0.989 123 G CA 0.044 45.131 45.100 -0.022 0.000 0.682 123 G HN 0.331 nan 8.290 nan 0.000 0.522 124 K N -0.616 119.783 120.400 -0.002 0.000 2.221 124 K HA 0.742 4.993 4.320 -0.114 0.000 0.243 124 K C 1.332 177.941 176.600 0.015 0.000 0.968 124 K CA -0.491 55.803 56.287 0.011 0.000 0.846 124 K CB 1.433 33.946 32.500 0.022 0.000 1.141 124 K HN 0.305 nan 8.250 nan 0.000 0.434 125 I N -2.598 117.988 120.570 0.026 0.000 4.227 125 I HA 0.338 4.439 4.170 -0.114 0.000 0.334 125 I C 0.621 176.759 176.117 0.036 0.000 1.341 125 I CA -0.317 60.999 61.300 0.027 0.000 1.123 125 I CB 0.970 38.987 38.000 0.028 0.000 1.097 125 I HN 0.780 nan 8.210 nan 0.000 0.399 126 G N 2.559 111.386 108.800 0.044 0.000 2.212 126 G HA2 -0.204 3.688 3.960 -0.114 0.000 0.255 126 G HA3 -0.204 3.688 3.960 -0.114 0.000 0.255 126 G C -0.715 174.219 174.900 0.057 0.000 1.062 126 G CA 0.317 45.445 45.100 0.048 0.000 0.815 126 G HN 0.382 nan 8.290 nan 0.000 0.497 127 L N -0.372 120.892 121.223 0.068 0.000 2.408 127 L HA 0.871 5.142 4.340 -0.114 0.000 0.268 127 L C -0.092 176.831 176.870 0.088 0.000 0.986 127 L CA -1.447 53.437 54.840 0.074 0.000 0.820 127 L CB 1.827 43.926 42.059 0.067 0.000 1.303 127 L HN 0.311 nan 8.230 nan 0.000 0.411 128 R N 4.759 125.309 120.500 0.084 0.000 2.562 128 R HA 0.761 5.032 4.340 -0.114 0.000 0.298 128 R C -1.660 174.686 176.300 0.076 0.000 0.961 128 R CA -0.631 55.514 56.100 0.076 0.000 0.881 128 R CB 1.155 31.490 30.300 0.059 0.000 1.159 128 R HN 0.755 nan 8.270 nan 0.000 0.450 129 L N 3.087 124.358 121.223 0.080 0.000 2.334 129 L HA 0.591 4.862 4.340 -0.114 0.000 0.272 129 L C -0.381 176.538 176.870 0.082 0.000 1.020 129 L CA -0.862 54.028 54.840 0.083 0.000 0.812 129 L CB 1.834 43.956 42.059 0.104 0.000 1.264 129 L HN 0.588 nan 8.230 nan 0.000 0.439 130 K N 0.792 121.250 120.400 0.097 0.000 2.501 130 K HA 0.335 4.587 4.320 -0.114 0.000 0.252 130 K C -1.083 175.598 176.600 0.135 0.000 0.934 130 K CA -0.446 55.898 56.287 0.095 0.000 0.797 130 K CB 2.190 34.731 32.500 0.069 0.000 1.270 130 K HN 0.517 nan 8.250 nan 0.000 0.431 131 S N 4.976 120.744 115.700 0.114 0.000 2.481 131 S HA 0.394 4.795 4.470 -0.114 0.000 0.276 131 S C -0.306 174.340 174.600 0.076 0.000 1.247 131 S CA -0.368 57.905 58.200 0.121 0.000 1.053 131 S CB -0.166 63.096 63.200 0.104 0.000 0.925 131 S HN 0.477 nan 8.310 nan 0.000 0.491 132 I N 3.821 124.445 120.570 0.090 0.000 2.534 132 I HA 0.287 4.389 4.170 -0.114 0.000 0.288 132 I C -0.698 175.388 176.117 -0.052 0.000 1.077 132 I CA -0.734 60.499 61.300 -0.111 0.000 1.051 132 I CB 1.981 39.661 38.000 -0.533 0.000 1.234 132 I HN 0.520 nan 8.210 nan 0.000 0.425 133 D N 4.669 125.019 120.400 -0.084 0.000 2.708 133 D HA -0.227 4.345 4.640 -0.114 0.000 0.236 133 D C 0.351 176.671 176.300 0.034 0.000 1.146 133 D CA 0.933 54.911 54.000 -0.036 0.000 0.662 133 D CB -0.999 39.746 40.800 -0.091 0.000 1.059 133 D HN 0.809 nan 8.370 nan 0.000 0.428 134 N N -2.216 116.510 118.700 0.043 0.000 2.741 134 N HA -0.188 4.483 4.740 -0.114 0.000 0.251 134 N C 0.675 176.201 175.510 0.027 0.000 1.112 134 N CA 1.569 54.645 53.050 0.043 0.000 0.750 134 N CB -1.033 37.471 38.487 0.028 0.000 1.119 134 N HN 0.601 nan 8.380 nan 0.000 0.561 135 G N -0.587 108.260 108.800 0.080 0.000 2.932 135 G HA2 0.764 4.656 3.960 -0.114 0.000 0.283 135 G HA3 0.764 4.656 3.960 -0.114 0.000 0.283 135 G C -0.526 174.387 174.900 0.022 0.000 1.336 135 G CA -0.435 44.657 45.100 -0.013 0.000 1.056 135 G HN 0.081 nan 8.290 nan 0.000 0.522 136 I N 0.098 120.540 120.570 -0.213 0.000 2.465 136 I HA 0.519 4.620 4.170 -0.114 0.000 0.291 136 I C -1.283 174.588 176.117 -0.410 0.000 1.014 136 I CA -0.625 60.602 61.300 -0.123 0.000 1.093 136 I CB 1.549 39.483 38.000 -0.109 0.000 1.267 136 I HN 0.229 nan 8.210 nan 0.000 0.431 137 F N 4.250 124.148 119.950 -0.087 0.000 2.563 137 F HA 0.464 4.923 4.527 -0.113 0.000 0.316 137 F C 0.270 175.999 175.800 -0.118 0.000 1.076 137 F CA -0.976 56.950 58.000 -0.123 0.000 0.921 137 F CB 1.808 40.714 39.000 -0.158 0.000 1.209 137 F HN -0.027 nan 8.300 nan 0.000 0.462 138 V N 2.457 122.379 119.914 0.014 0.000 2.521 138 V HA 0.042 4.093 4.120 -0.114 0.000 0.286 138 V C 0.416 176.453 176.094 -0.095 0.000 1.034 138 V CA 0.302 62.594 62.300 -0.012 0.000 1.045 138 V CB 1.181 32.999 31.823 -0.007 0.000 0.974 138 V HN 0.862 nan 8.190 nan 0.000 0.480 139 Q N 4.439 124.239 119.800 0.000 0.000 2.391 139 Q HA 0.341 4.612 4.340 -0.114 0.000 0.243 139 Q C -0.442 175.739 176.000 0.301 0.000 0.874 139 Q CA 0.372 56.214 55.803 0.064 0.000 0.950 139 Q CB 0.711 29.502 28.738 0.088 0.000 1.103 139 Q HN 0.594 nan 8.270 nan 0.000 0.544 140 L N 0.247 121.592 121.223 0.203 0.000 2.588 140 L HA 0.541 4.813 4.340 -0.114 0.000 0.263 140 L C -1.940 175.010 176.870 0.134 0.000 0.935 140 L CA -0.674 54.282 54.840 0.193 0.000 0.891 140 L CB 2.261 44.403 42.059 0.138 0.000 1.318 140 L HN -0.162 nan 8.230 nan 0.000 0.409 141 V N 5.042 125.032 119.914 0.127 0.000 2.378 141 V HA 0.485 4.537 4.120 -0.114 0.000 0.288 141 V C -0.096 176.041 176.094 0.070 0.000 1.016 141 V CA -0.729 61.625 62.300 0.091 0.000 0.840 141 V CB 1.353 33.229 31.823 0.089 0.000 0.994 141 V HN 0.706 nan 8.190 nan 0.000 0.431 142 Q N 2.687 122.522 119.800 0.058 0.000 2.395 142 Q HA 0.383 4.655 4.340 -0.114 0.000 0.271 142 Q C 0.501 176.524 176.000 0.038 0.000 1.026 142 Q CA 0.016 55.846 55.803 0.046 0.000 0.900 142 Q CB 1.102 29.865 28.738 0.041 0.000 1.266 142 Q HN 0.882 nan 8.270 nan 0.000 0.430 143 A N 3.190 126.029 122.820 0.032 0.000 2.498 143 A HA 0.069 4.320 4.320 -0.114 0.000 0.239 143 A C 0.456 178.054 177.584 0.023 0.000 1.068 143 A CA -0.208 51.845 52.037 0.026 0.000 0.766 143 A CB 0.001 19.014 19.000 0.022 0.000 1.003 143 A HN 0.858 nan 8.150 nan 0.000 0.497 144 N N -0.206 118.507 118.700 0.021 0.000 2.725 144 N HA -0.164 4.507 4.740 -0.114 0.000 0.251 144 N C 0.014 175.535 175.510 0.018 0.000 1.031 144 N CA 1.324 54.384 53.050 0.017 0.000 0.720 144 N CB -1.560 36.936 38.487 0.014 0.000 0.930 144 N HN 1.078 nan 8.380 nan 0.000 0.543 145 S N -2.081 113.631 115.700 0.021 0.000 2.704 145 S HA 0.702 5.104 4.470 -0.114 0.000 0.305 145 S C -1.739 172.873 174.600 0.019 0.000 1.107 145 S CA -1.373 56.840 58.200 0.022 0.000 0.993 145 S CB 2.961 66.178 63.200 0.029 0.000 1.110 145 S HN -0.246 nan 8.310 nan 0.000 0.534 146 P HA -0.066 nan 4.420 nan 0.000 0.216 146 P C 1.471 178.782 177.300 0.018 0.000 1.150 146 P CA 2.008 65.117 63.100 0.015 0.000 0.843 146 P CB -0.207 31.500 31.700 0.013 0.000 0.787 147 A N -0.028 122.806 122.820 0.024 0.000 1.898 147 A HA -0.158 4.094 4.320 -0.114 0.000 0.216 147 A C 2.398 179.998 177.584 0.027 0.000 1.181 147 A CA 2.162 54.215 52.037 0.026 0.000 0.620 147 A CB -1.567 17.455 19.000 0.036 0.000 0.819 147 A HN 0.335 nan 8.150 nan 0.000 0.442 148 S N -0.353 115.364 115.700 0.029 0.000 2.402 148 S HA -0.117 4.285 4.470 -0.114 0.000 0.229 148 S C 1.840 176.453 174.600 0.021 0.000 1.021 148 S CA 1.300 59.517 58.200 0.028 0.000 0.974 148 S CB -0.577 62.640 63.200 0.030 0.000 0.800 148 S HN 0.391 nan 8.310 nan 0.000 0.484 149 L N 2.536 123.769 121.223 0.017 0.000 2.042 149 L HA 0.016 4.288 4.340 -0.114 0.000 0.210 149 L C 2.385 179.261 176.870 0.010 0.000 1.076 149 L CA 1.952 56.800 54.840 0.012 0.000 0.749 149 L CB -0.590 41.475 42.059 0.010 0.000 0.893 149 L HN 0.459 nan 8.230 nan 0.000 0.432 150 V N -2.799 117.121 119.914 0.010 0.000 3.623 150 V HA 0.449 4.501 4.120 -0.114 0.000 0.271 150 V C 1.417 177.515 176.094 0.007 0.000 1.248 150 V CA 0.430 62.734 62.300 0.006 0.000 1.156 150 V CB -0.772 31.054 31.823 0.004 0.000 0.870 150 V HN 0.637 nan 8.190 nan 0.000 0.453 151 G N 0.381 109.189 108.800 0.013 0.000 2.132 151 G HA2 -0.213 3.678 3.960 -0.114 0.000 0.234 151 G HA3 -0.213 3.678 3.960 -0.114 0.000 0.234 151 G C -0.090 174.822 174.900 0.020 0.000 0.989 151 G CA 0.151 45.261 45.100 0.015 0.000 0.676 151 G HN 0.584 nan 8.290 nan 0.000 0.522 152 L N 0.062 121.298 121.223 0.021 0.000 2.485 152 L HA 0.440 4.712 4.340 -0.114 0.000 0.275 152 L C 1.187 178.087 176.870 0.049 0.000 1.207 152 L CA 0.304 55.160 54.840 0.026 0.000 0.855 152 L CB 0.376 42.448 42.059 0.022 0.000 1.114 152 L HN 0.244 nan 8.230 nan 0.000 0.485 153 R N 2.002 122.539 120.500 0.062 0.000 2.771 153 R HA 0.327 4.599 4.340 -0.114 0.000 0.274 153 R C -0.891 175.498 176.300 0.148 0.000 0.987 153 R CA -1.027 55.140 56.100 0.112 0.000 0.908 153 R CB 2.038 32.403 30.300 0.108 0.000 1.213 153 R HN 0.327 nan 8.270 nan 0.000 0.468 154 F N 1.398 121.386 119.950 0.064 0.000 2.604 154 F HA 0.043 4.505 4.527 -0.108 0.000 0.393 154 F C 1.277 177.149 175.800 0.120 0.000 1.043 154 F CA 2.377 60.430 58.000 0.088 0.000 1.227 154 F CB 0.367 39.410 39.000 0.071 0.000 1.016 154 F HN 0.872 nan 8.300 nan 0.000 0.556 155 G N 3.241 111.798 108.800 -0.405 0.000 2.195 155 G HA2 -0.275 3.617 3.960 -0.114 0.000 0.246 155 G HA3 -0.275 3.617 3.960 -0.114 0.000 0.246 155 G C -0.082 174.887 174.900 0.115 0.000 0.984 155 G CA -0.012 45.024 45.100 -0.106 0.000 0.633 155 G HN 0.687 nan 8.290 nan 0.000 0.525 156 D N 0.904 121.324 120.400 0.033 0.000 2.443 156 D HA 0.345 4.917 4.640 -0.114 0.000 0.239 156 D C 0.628 176.840 176.300 -0.145 0.000 1.136 156 D CA 0.478 54.459 54.000 -0.032 0.000 0.879 156 D CB 0.783 41.556 40.800 -0.044 0.000 1.195 156 D HN 0.530 nan 8.370 nan 0.000 0.443 157 Q N 1.205 120.813 119.800 -0.321 0.000 2.257 157 Q HA 0.388 4.659 4.340 -0.114 0.000 0.255 157 Q C -1.280 174.440 176.000 -0.466 0.000 0.920 157 Q CA -0.786 54.581 55.803 -0.726 0.000 0.927 157 Q CB 1.153 29.392 28.738 -0.832 0.000 1.229 157 Q HN 0.180 nan 8.270 nan 0.000 0.433 158 V N 6.823 126.457 119.914 -0.467 0.000 2.333 158 V HA 0.106 4.158 4.120 -0.114 0.000 0.274 158 V C 1.006 176.896 176.094 -0.339 0.000 1.028 158 V CA -0.127 61.990 62.300 -0.306 0.000 0.851 158 V CB 0.862 32.553 31.823 -0.219 0.000 1.000 158 V HN 0.913 nan 8.190 nan 0.000 0.456 159 L N 2.748 123.801 121.223 -0.283 0.000 2.162 159 L HA 0.142 4.414 4.340 -0.114 0.000 0.205 159 L C 0.640 177.335 176.870 -0.292 0.000 1.086 159 L CA 0.954 55.627 54.840 -0.279 0.000 0.778 159 L CB 0.060 41.992 42.059 -0.211 0.000 0.928 159 L HN 0.602 nan 8.230 nan 0.000 0.446 160 Q N -0.793 118.865 119.800 -0.238 0.000 2.379 160 Q HA 0.585 4.856 4.340 -0.114 0.000 0.278 160 Q C -1.261 174.652 176.000 -0.146 0.000 1.068 160 Q CA -0.106 55.568 55.803 -0.216 0.000 0.816 160 Q CB 3.244 31.901 28.738 -0.135 0.000 1.387 160 Q HN 0.017 nan 8.270 nan 0.000 0.413 161 I N 2.308 122.821 120.570 -0.095 0.000 2.418 161 I HA 0.341 4.443 4.170 -0.114 0.000 0.287 161 I C -0.483 175.680 176.117 0.077 0.000 1.008 161 I CA -0.723 60.596 61.300 0.032 0.000 1.104 161 I CB 1.488 39.577 38.000 0.149 0.000 1.264 161 I HN 0.609 nan 8.210 nan 0.000 0.438 162 N N 5.197 123.928 118.700 0.052 0.000 2.714 162 N HA -0.211 4.461 4.740 -0.114 0.000 0.252 162 N C 0.999 176.534 175.510 0.042 0.000 1.014 162 N CA 1.329 54.411 53.050 0.053 0.000 0.735 162 N CB -0.824 37.709 38.487 0.078 0.000 0.924 162 N HN 1.174 nan 8.380 nan 0.000 0.540 163 G N -1.077 107.731 108.800 0.013 0.000 2.189 163 G HA2 -0.355 3.537 3.960 -0.114 0.000 0.267 163 G HA3 -0.355 3.537 3.960 -0.114 0.000 0.267 163 G C -0.080 174.820 174.900 -0.000 0.000 0.975 163 G CA 0.729 45.827 45.100 -0.002 0.000 0.644 163 G HN 0.579 nan 8.290 nan 0.000 0.537 164 E N 1.061 121.280 120.200 0.031 0.000 2.259 164 E HA 0.239 4.521 4.350 -0.114 0.000 0.281 164 E C -0.059 176.479 176.600 -0.103 0.000 1.027 164 E CA -0.777 55.662 56.400 0.065 0.000 0.838 164 E CB 0.361 30.225 29.700 0.275 0.000 1.066 164 E HN 0.270 nan 8.360 nan 0.000 0.401 165 N N 1.833 120.450 118.700 -0.137 0.000 2.454 165 N HA -0.047 4.625 4.740 -0.114 0.000 0.260 165 N C 0.228 175.271 175.510 -0.778 0.000 1.218 165 N CA 0.073 52.931 53.050 -0.320 0.000 0.904 165 N CB 0.686 39.055 38.487 -0.197 0.000 1.065 165 N HN 0.486 nan 8.380 nan 0.000 0.462 166 C N 0.776 119.485 119.300 -0.985 0.000 2.618 166 C HA 0.202 4.594 4.460 -0.114 0.000 0.264 166 C C 1.373 175.778 174.990 -0.974 0.000 1.334 166 C CA -0.656 57.420 59.018 -1.570 0.000 1.731 166 C CB -1.424 25.763 27.740 -0.922 0.000 1.852 166 C HN 0.740 nan 8.230 nan 0.000 0.566 167 A N 0.646 123.142 122.820 -0.539 0.000 2.566 167 A HA 0.396 4.647 4.320 -0.114 0.000 0.245 167 A C 1.492 179.003 177.584 -0.121 0.000 1.056 167 A CA 1.179 53.064 52.037 -0.253 0.000 0.757 167 A CB -0.587 18.320 19.000 -0.155 0.000 0.979 167 A HN 1.503 nan 8.150 nan 0.000 0.508 168 G N 1.204 109.996 108.800 -0.013 0.000 2.179 168 G HA2 -0.236 3.656 3.960 -0.114 0.000 0.260 168 G HA3 -0.236 3.656 3.960 -0.114 0.000 0.260 168 G C 0.019 175.065 174.900 0.245 0.000 0.977 168 G CA 0.319 45.481 45.100 0.103 0.000 0.641 168 G HN 0.784 nan 8.290 nan 0.000 0.533 169 W N 2.487 123.789 121.300 0.002 0.000 2.210 169 W HA 0.572 5.163 4.660 -0.115 0.000 0.330 169 W C 1.291 177.820 176.519 0.016 0.000 1.334 169 W CA -0.607 56.742 57.345 0.007 0.000 1.227 169 W CB 0.344 29.806 29.460 0.003 0.000 1.178 169 W HN 0.557 nan 8.180 nan 0.000 0.560 170 S N 0.919 116.750 115.700 0.218 0.000 2.600 170 S HA 0.124 4.526 4.470 -0.114 0.000 0.265 170 S C 1.114 175.802 174.600 0.147 0.000 1.325 170 S CA -0.152 58.129 58.200 0.135 0.000 1.002 170 S CB 1.187 64.429 63.200 0.069 0.000 0.921 170 S HN 0.364 nan 8.310 nan 0.000 0.554 171 S N 0.818 116.584 115.700 0.110 0.000 2.383 171 S HA -0.158 4.244 4.470 -0.114 0.000 0.229 171 S C 1.476 176.135 174.600 0.097 0.000 1.030 171 S CA 1.695 59.957 58.200 0.103 0.000 1.002 171 S CB -0.768 62.469 63.200 0.062 0.000 0.829 171 S HN 0.932 nan 8.310 nan 0.000 0.467 172 D N 1.153 121.594 120.400 0.068 0.000 2.097 172 D HA -0.138 4.433 4.640 -0.114 0.000 0.195 172 D C 1.956 178.288 176.300 0.053 0.000 0.989 172 D CA 1.359 55.403 54.000 0.073 0.000 0.827 172 D CB -0.147 40.677 40.800 0.040 0.000 0.966 172 D HN 0.348 nan 8.370 nan 0.000 0.456 173 K N -0.233 120.156 120.400 -0.017 0.000 2.057 173 K HA -0.137 4.114 4.320 -0.114 0.000 0.207 173 K C 2.036 178.536 176.600 -0.166 0.000 1.049 173 K CA 1.342 57.526 56.287 -0.171 0.000 0.931 173 K CB -0.257 32.049 32.500 -0.324 0.000 0.714 173 K HN 0.142 nan 8.250 nan 0.000 0.440 174 A N 0.915 123.768 122.820 0.054 0.000 1.902 174 A HA -0.239 4.013 4.320 -0.114 0.000 0.217 174 A C 2.164 179.838 177.584 0.150 0.000 1.181 174 A CA 1.772 53.939 52.037 0.216 0.000 0.623 174 A CB -1.061 18.143 19.000 0.340 0.000 0.818 174 A HN 0.621 nan 8.150 nan 0.000 0.443 175 H N -0.180 118.911 119.070 0.035 0.000 2.352 175 H HA -0.107 4.381 4.556 -0.113 0.000 0.299 175 H C 1.996 177.320 175.328 -0.007 0.000 1.097 175 H CA 1.931 57.992 56.048 0.022 0.000 1.311 175 H CB 0.003 29.776 29.762 0.019 0.000 1.377 175 H HN 0.469 nan 8.280 nan 0.000 0.504 176 K N 0.008 120.365 120.400 -0.071 0.000 2.057 176 K HA -0.079 4.172 4.320 -0.114 0.000 0.206 176 K C 2.311 178.828 176.600 -0.138 0.000 1.050 176 K CA 1.161 57.358 56.287 -0.150 0.000 0.935 176 K CB 0.100 32.531 32.500 -0.115 0.000 0.715 176 K HN 0.089 nan 8.250 nan 0.000 0.439 177 V N 1.945 121.778 119.914 -0.136 0.000 2.332 177 V HA -0.249 3.803 4.120 -0.114 0.000 0.248 177 V C 2.174 178.254 176.094 -0.024 0.000 1.055 177 V CA 1.608 63.846 62.300 -0.103 0.000 1.038 177 V CB -0.407 31.339 31.823 -0.129 0.000 0.651 177 V HN 0.290 nan 8.190 nan 0.000 0.450 178 L N -0.674 120.545 121.223 -0.008 0.000 2.093 178 L HA -0.175 4.097 4.340 -0.114 0.000 0.208 178 L C 2.568 179.411 176.870 -0.044 0.000 1.085 178 L CA 1.618 56.459 54.840 0.002 0.000 0.755 178 L CB -0.586 41.489 42.059 0.026 0.000 0.904 178 L HN 0.273 nan 8.230 nan 0.000 0.435 179 K N -0.269 120.064 120.400 -0.111 0.000 2.148 179 K HA -0.153 4.099 4.320 -0.114 0.000 0.204 179 K C 1.952 178.508 176.600 -0.073 0.000 1.050 179 K CA 1.076 57.289 56.287 -0.124 0.000 0.942 179 K CB 0.001 32.372 32.500 -0.214 0.000 0.724 179 K HN 0.429 nan 8.250 nan 0.000 0.446 180 Q N 0.003 119.769 119.800 -0.057 0.000 2.392 180 Q HA 0.147 4.419 4.340 -0.114 0.000 0.203 180 Q C 0.067 176.080 176.000 0.022 0.000 0.917 180 Q CA -0.293 55.496 55.803 -0.023 0.000 0.939 180 Q CB 0.606 29.323 28.738 -0.035 0.000 1.063 180 Q HN 0.162 nan 8.270 nan 0.000 0.516 181 A N 1.315 124.148 122.820 0.022 0.000 2.548 181 A HA 0.018 4.269 4.320 -0.114 0.000 0.247 181 A C -0.378 177.257 177.584 0.084 0.000 1.067 181 A CA -0.093 51.983 52.037 0.064 0.000 0.757 181 A CB -0.287 18.742 19.000 0.048 0.000 0.996 181 A HN 0.314 nan 8.150 nan 0.000 0.504 182 F N 3.428 123.374 119.950 -0.007 0.000 2.538 182 F HA 0.453 4.911 4.527 -0.114 0.000 0.371 182 F C 1.076 176.874 175.800 -0.004 0.000 1.087 182 F CA 1.377 59.372 58.000 -0.007 0.000 1.250 182 F CB 0.090 39.087 39.000 -0.005 0.000 1.110 182 F HN 1.408 nan 8.300 nan 0.000 0.570 183 G N 5.396 113.786 108.800 -0.684 0.000 2.615 183 G HA2 -0.210 3.682 3.960 -0.114 0.000 0.218 183 G HA3 -0.210 3.682 3.960 -0.114 0.000 0.218 183 G C 0.145 174.915 174.900 -0.217 0.000 1.339 183 G CA 0.033 44.838 45.100 -0.492 0.000 0.884 183 G HN 0.576 nan 8.290 nan 0.000 0.559 184 E N 0.502 120.620 120.200 -0.136 0.000 2.473 184 E HA 0.168 4.450 4.350 -0.114 0.000 0.204 184 E C 0.949 177.524 176.600 -0.041 0.000 0.994 184 E CA 0.713 57.065 56.400 -0.081 0.000 0.945 184 E CB 0.422 30.080 29.700 -0.070 0.000 0.990 184 E HN 0.523 nan 8.360 nan 0.000 0.493 185 K N 0.602 120.987 120.400 -0.025 0.000 2.203 185 K HA 0.599 4.850 4.320 -0.114 0.000 0.251 185 K C -0.291 176.317 176.600 0.013 0.000 0.944 185 K CA -0.510 55.775 56.287 -0.002 0.000 0.829 185 K CB 2.293 34.796 32.500 0.004 0.000 1.125 185 K HN -0.163 nan 8.250 nan 0.000 0.430 186 I N 1.423 122.003 120.570 0.016 0.000 2.498 186 I HA 0.216 4.318 4.170 -0.114 0.000 0.290 186 I C -0.482 175.648 176.117 0.022 0.000 1.032 186 I CA -0.691 60.626 61.300 0.027 0.000 1.073 186 I CB 2.370 40.387 38.000 0.028 0.000 1.251 186 I HN 0.489 nan 8.210 nan 0.000 0.426 187 T N 7.098 121.667 114.554 0.025 0.000 2.867 187 T HA 0.678 4.959 4.350 -0.114 0.000 0.282 187 T C -0.267 174.437 174.700 0.006 0.000 1.000 187 T CA -0.464 61.643 62.100 0.012 0.000 1.042 187 T CB 1.105 69.979 68.868 0.011 0.000 0.973 187 T HN 0.394 nan 8.240 nan 0.000 0.465 188 M N 1.797 121.391 119.600 -0.011 0.000 2.501 188 M HA 0.385 4.796 4.480 -0.114 0.000 0.293 188 M C -0.627 175.643 176.300 -0.049 0.000 1.192 188 M CA -0.769 54.512 55.300 -0.031 0.000 0.886 188 M CB 2.684 35.265 32.600 -0.031 0.000 1.710 188 M HN 0.407 nan 8.290 nan 0.000 0.457 189 T N 3.756 118.264 114.554 -0.076 0.000 2.758 189 T HA 0.629 4.910 4.350 -0.114 0.000 0.285 189 T C -0.567 174.064 174.700 -0.115 0.000 0.981 189 T CA -0.485 61.563 62.100 -0.086 0.000 0.965 189 T CB 0.676 69.488 68.868 -0.093 0.000 0.927 189 T HN 0.309 nan 8.240 nan 0.000 0.448 190 I N 3.033 123.540 120.570 -0.104 0.000 2.465 190 I HA 0.445 4.546 4.170 -0.114 0.000 0.291 190 I C 0.222 176.266 176.117 -0.121 0.000 1.014 190 I CA -0.955 60.273 61.300 -0.120 0.000 1.093 190 I CB 1.959 39.907 38.000 -0.087 0.000 1.267 190 I HN 0.538 nan 8.210 nan 0.000 0.431 191 R N 4.385 124.791 120.500 -0.157 0.000 2.215 191 R HA 0.287 4.559 4.340 -0.114 0.000 0.336 191 R C -0.923 175.298 176.300 -0.131 0.000 0.996 191 R CA -0.574 55.438 56.100 -0.146 0.000 0.847 191 R CB 0.615 30.803 30.300 -0.186 0.000 1.127 191 R HN 0.442 nan 8.270 nan 0.000 0.465 192 D N 3.988 124.336 120.400 -0.088 0.000 2.458 192 D HA -0.024 4.548 4.640 -0.114 0.000 0.243 192 D C 0.067 176.333 176.300 -0.057 0.000 1.146 192 D CA 0.457 54.422 54.000 -0.057 0.000 0.877 192 D CB 0.571 41.351 40.800 -0.033 0.000 1.176 192 D HN 0.472 nan 8.370 nan 0.000 0.461 193 R N 2.940 123.426 120.500 -0.024 0.000 1.830 193 R HA -0.160 4.112 4.340 -0.114 0.000 0.199 193 R C -1.457 174.813 176.300 -0.049 0.000 0.627 193 R CA -0.200 55.906 56.100 0.010 0.000 0.432 193 R CB -0.610 29.731 30.300 0.069 0.000 1.536 193 R HN 0.471 nan 8.270 nan 0.000 0.561 194 P HA -0.143 nan 4.420 nan 0.000 0.226 194 P C 0.303 177.420 177.300 -0.305 0.000 1.153 194 P CA 1.258 64.158 63.100 -0.333 0.000 0.777 194 P CB 0.162 31.532 31.700 -0.549 0.000 0.794 195 F N -0.557 119.475 119.950 0.136 0.000 2.668 195 F HA 0.278 4.737 4.527 -0.114 0.000 0.301 195 F C 1.074 176.949 175.800 0.124 0.000 1.106 195 F CA -1.345 56.739 58.000 0.140 0.000 1.289 195 F CB -0.369 38.746 39.000 0.192 0.000 1.006 195 F HN -0.162 nan 8.300 nan 0.000 0.535 196 E N 2.505 122.842 120.200 0.229 0.000 2.376 196 E HA 0.124 4.406 4.350 -0.114 0.000 0.266 196 E C -0.360 176.320 176.600 0.134 0.000 1.009 196 E CA -0.024 56.477 56.400 0.169 0.000 0.902 196 E CB 0.697 30.464 29.700 0.112 0.000 0.972 196 E HN 0.099 nan 8.360 nan 0.000 0.439 197 R N 2.562 123.131 120.500 0.114 0.000 2.502 197 R HA 0.339 4.610 4.340 -0.114 0.000 0.300 197 R C -1.514 174.806 176.300 0.033 0.000 0.984 197 R CA -0.465 55.675 56.100 0.067 0.000 0.882 197 R CB 1.346 31.681 30.300 0.058 0.000 1.180 197 R HN 0.308 nan 8.270 nan 0.000 0.444 198 T N 5.681 120.247 114.554 0.020 0.000 2.797 198 T HA 0.596 4.877 4.350 -0.114 0.000 0.279 198 T C -0.163 174.531 174.700 -0.009 0.000 0.991 198 T CA -0.379 61.722 62.100 0.003 0.000 0.979 198 T CB 0.564 69.438 68.868 0.010 0.000 0.943 198 T HN 0.467 nan 8.240 nan 0.000 0.444 199 I N 2.321 122.876 120.570 -0.025 0.000 2.499 199 I HA 0.310 4.412 4.170 -0.114 0.000 0.288 199 I C -0.036 176.066 176.117 -0.024 0.000 1.048 199 I CA -0.735 60.550 61.300 -0.026 0.000 1.062 199 I CB 2.349 40.321 38.000 -0.047 0.000 1.238 199 I HN 0.462 nan 8.210 nan 0.000 0.426 200 T N 7.177 121.724 114.554 -0.012 0.000 2.749 200 T HA 0.605 4.886 4.350 -0.114 0.000 0.287 200 T C -0.118 174.583 174.700 0.001 0.000 0.970 200 T CA -0.309 61.771 62.100 -0.032 0.000 0.980 200 T CB 0.753 69.599 68.868 -0.037 0.000 0.924 200 T HN 0.371 nan 8.240 nan 0.000 0.456 201 M N 2.148 121.738 119.600 -0.016 0.000 2.811 201 M HA 0.531 4.942 4.480 -0.114 0.000 0.303 201 M C -0.868 175.427 176.300 -0.008 0.000 1.227 201 M CA -0.822 54.517 55.300 0.064 0.000 0.874 201 M CB 1.682 34.337 32.600 0.090 0.000 1.681 201 M HN 0.598 nan 8.290 nan 0.000 0.500 202 H N -0.164 118.932 119.070 0.043 0.000 2.782 202 H HA 0.340 4.827 4.556 -0.114 0.000 0.347 202 H C -1.249 174.101 175.328 0.038 0.000 1.038 202 H CA -0.839 55.229 56.048 0.034 0.000 1.255 202 H CB 1.291 31.067 29.762 0.023 0.000 1.623 202 H HN 0.380 nan 8.280 nan 0.000 0.525 203 K N 2.384 122.868 120.400 0.141 0.000 2.485 203 K HA 0.021 4.273 4.320 -0.114 0.000 0.277 203 K C 0.111 176.754 176.600 0.072 0.000 0.990 203 K CA -0.069 56.272 56.287 0.089 0.000 0.994 203 K CB 0.403 32.932 32.500 0.049 0.000 0.906 203 K HN 0.665 nan 8.250 nan 0.000 0.488 204 D N 0.364 120.791 120.400 0.044 0.000 2.433 204 D HA -0.047 4.524 4.640 -0.114 0.000 0.255 204 D C 0.805 177.100 176.300 -0.008 0.000 1.226 204 D CA -0.438 53.574 54.000 0.021 0.000 1.015 204 D CB 0.428 41.241 40.800 0.022 0.000 1.091 204 D HN 0.387 nan 8.370 nan 0.000 0.527 205 S N -1.777 113.914 115.700 -0.014 0.000 2.469 205 S HA -0.149 4.252 4.470 -0.114 0.000 0.238 205 S C 1.369 175.944 174.600 -0.043 0.000 0.998 205 S CA 1.171 59.358 58.200 -0.021 0.000 0.957 205 S CB -1.123 62.067 63.200 -0.017 0.000 0.764 205 S HN 0.703 nan 8.310 nan 0.000 0.514 206 T N -3.283 111.231 114.554 -0.067 0.000 3.174 206 T HA 0.641 4.923 4.350 -0.114 0.000 0.269 206 T C 1.245 175.809 174.700 -0.227 0.000 1.017 206 T CA 0.145 62.175 62.100 -0.116 0.000 0.899 206 T CB 0.267 69.073 68.868 -0.102 0.000 1.077 206 T HN 0.979 nan 8.240 nan 0.000 0.552 207 G N 0.928 109.619 108.800 -0.183 0.000 2.179 207 G HA2 -0.174 3.718 3.960 -0.114 0.000 0.220 207 G HA3 -0.174 3.718 3.960 -0.114 0.000 0.220 207 G C -0.184 174.594 174.900 -0.203 0.000 0.990 207 G CA -0.318 44.653 45.100 -0.216 0.000 0.646 207 G HN 0.746 nan 8.290 nan 0.000 0.517 208 H N -1.116 117.949 119.070 -0.008 0.000 2.573 208 H HA 0.531 5.023 4.556 -0.106 0.000 0.351 208 H C 1.347 176.676 175.328 0.001 0.000 1.163 208 H CA -0.640 55.393 56.048 -0.025 0.000 1.205 208 H CB 2.166 31.904 29.762 -0.041 0.000 1.605 208 H HN 0.306 nan 8.280 nan 0.000 0.525 209 V N -0.864 119.135 119.914 0.141 0.000 3.307 209 V HA 0.364 4.415 4.120 -0.114 0.000 0.253 209 V C 1.211 177.401 176.094 0.160 0.000 1.149 209 V CA 0.591 62.976 62.300 0.142 0.000 1.112 209 V CB 0.058 31.991 31.823 0.183 0.000 0.777 209 V HN 1.084 nan 8.190 nan 0.000 0.464 210 G N 0.955 109.813 108.800 0.097 0.000 2.327 210 G HA2 -0.091 3.801 3.960 -0.114 0.000 0.159 210 G HA3 -0.091 3.801 3.960 -0.114 0.000 0.159 210 G C -0.490 174.516 174.900 0.176 0.000 1.056 210 G CA -0.126 45.033 45.100 0.098 0.000 0.751 210 G HN 1.336 nan 8.290 nan 0.000 0.488 211 F N -1.270 118.691 119.950 0.018 0.000 2.643 211 F HA 0.887 5.350 4.527 -0.107 0.000 0.314 211 F C -0.592 175.234 175.800 0.044 0.000 1.096 211 F CA -2.254 55.763 58.000 0.029 0.000 0.953 211 F CB 1.255 40.281 39.000 0.043 0.000 1.345 211 F HN 0.047 nan 8.300 nan 0.000 0.468 212 I N 2.349 123.064 120.570 0.241 0.000 2.603 212 I HA 0.598 4.699 4.170 -0.114 0.000 0.300 212 I C -1.075 175.265 176.117 0.373 0.000 1.017 212 I CA -0.956 60.425 61.300 0.134 0.000 1.098 212 I CB 2.097 40.101 38.000 0.007 0.000 1.279 212 I HN 0.773 nan 8.210 nan 0.000 0.437 213 F N 3.416 123.452 119.950 0.144 0.000 2.629 213 F HA 0.798 5.312 4.527 -0.021 0.000 0.316 213 F C -1.192 174.645 175.800 0.062 0.000 1.081 213 F CA -0.923 57.166 58.000 0.149 0.000 0.954 213 F CB 1.805 40.950 39.000 0.242 0.000 1.337 213 F HN 0.275 nan 8.300 nan 0.000 0.474 214 K N 1.360 121.804 120.400 0.073 0.000 2.542 214 K HA 0.296 4.548 4.320 -0.114 0.000 0.259 214 K C -0.999 175.671 176.600 0.117 0.000 0.932 214 K CA -0.768 55.495 56.287 -0.039 0.000 0.820 214 K CB 1.302 33.753 32.500 -0.081 0.000 1.345 214 K HN 0.872 nan 8.250 nan 0.000 0.432 215 N N 1.741 120.503 118.700 0.104 0.000 2.727 215 N HA -0.221 4.451 4.740 -0.114 0.000 0.249 215 N C 0.404 175.999 175.510 0.142 0.000 1.048 215 N CA 1.542 54.656 53.050 0.107 0.000 0.714 215 N CB -1.233 37.286 38.487 0.054 0.000 0.959 215 N HN 1.086 nan 8.380 nan 0.000 0.544 216 G N -0.827 108.136 108.800 0.271 0.000 2.155 216 G HA2 -0.369 3.523 3.960 -0.114 0.000 0.257 216 G HA3 -0.369 3.523 3.960 -0.114 0.000 0.257 216 G C -0.029 174.926 174.900 0.091 0.000 0.983 216 G CA 1.031 46.217 45.100 0.142 0.000 0.676 216 G HN 0.699 nan 8.290 nan 0.000 0.528 217 K N 0.175 120.686 120.400 0.184 0.000 2.345 217 K HA 0.660 4.911 4.320 -0.114 0.000 0.255 217 K C 0.479 177.190 176.600 0.185 0.000 0.934 217 K CA -1.206 55.149 56.287 0.113 0.000 0.801 217 K CB 0.869 33.409 32.500 0.066 0.000 1.137 217 K HN 0.135 nan 8.250 nan 0.000 0.424 218 I N 3.895 124.531 120.570 0.111 0.000 2.598 218 I HA -0.047 4.055 4.170 -0.114 0.000 0.284 218 I C 1.344 177.528 176.117 0.111 0.000 1.140 218 I CA 0.366 61.743 61.300 0.128 0.000 1.420 218 I CB 1.095 39.050 38.000 -0.075 0.000 1.387 218 I HN 0.839 nan 8.210 nan 0.000 0.553 219 T N -0.152 114.487 114.554 0.142 0.000 2.955 219 T HA 0.205 4.487 4.350 -0.114 0.000 0.251 219 T C 0.413 175.154 174.700 0.067 0.000 1.002 219 T CA 0.190 62.338 62.100 0.080 0.000 0.970 219 T CB 0.267 69.170 68.868 0.058 0.000 1.091 219 T HN 0.634 nan 8.240 nan 0.000 0.495 220 S N 0.719 116.478 115.700 0.100 0.000 2.565 220 S HA 0.732 5.134 4.470 -0.114 0.000 0.269 220 S C -1.800 172.869 174.600 0.114 0.000 1.153 220 S CA -1.078 57.168 58.200 0.076 0.000 0.835 220 S CB 1.654 64.882 63.200 0.046 0.000 1.122 220 S HN 0.148 nan 8.310 nan 0.000 0.462 221 I N 2.144 122.761 120.570 0.078 0.000 2.436 221 I HA 0.419 4.521 4.170 -0.114 0.000 0.289 221 I C -0.303 175.852 176.117 0.064 0.000 1.010 221 I CA -0.997 60.357 61.300 0.091 0.000 1.098 221 I CB 1.583 39.612 38.000 0.050 0.000 1.266 221 I HN 0.611 nan 8.210 nan 0.000 0.434 222 V N 5.968 125.925 119.914 0.072 0.000 2.530 222 V HA 0.150 4.201 4.120 -0.114 0.000 0.282 222 V C 0.844 176.963 176.094 0.042 0.000 1.048 222 V CA -0.756 61.572 62.300 0.045 0.000 0.997 222 V CB 0.893 32.739 31.823 0.038 0.000 0.987 222 V HN 0.682 nan 8.190 nan 0.000 0.477 223 K N 3.576 123.994 120.400 0.030 0.000 2.524 223 K HA -0.043 4.208 4.320 -0.114 0.000 0.279 223 K C 0.336 176.954 176.600 0.029 0.000 0.993 223 K CA 0.430 56.732 56.287 0.026 0.000 1.030 223 K CB 0.034 32.545 32.500 0.018 0.000 0.891 223 K HN 0.847 nan 8.250 nan 0.000 0.488 224 D N 0.910 121.326 120.400 0.027 0.000 2.981 224 D HA -0.160 4.412 4.640 -0.114 0.000 0.223 224 D C -0.430 175.891 176.300 0.036 0.000 1.151 224 D CA 1.505 55.520 54.000 0.026 0.000 0.827 224 D CB -1.339 39.474 40.800 0.022 0.000 1.101 224 D HN 0.593 nan 8.370 nan 0.000 0.426 225 S N -2.279 113.449 115.700 0.047 0.000 2.747 225 S HA 0.588 4.989 4.470 -0.114 0.000 0.300 225 S C 1.233 175.874 174.600 0.068 0.000 1.121 225 S CA 0.135 58.373 58.200 0.064 0.000 0.995 225 S CB 2.398 65.647 63.200 0.081 0.000 1.113 225 S HN -0.055 nan 8.310 nan 0.000 0.547 226 S N 0.179 115.931 115.700 0.087 0.000 2.402 226 S HA -0.018 4.384 4.470 -0.114 0.000 0.229 226 S C 2.011 176.668 174.600 0.094 0.000 1.021 226 S CA 1.136 59.393 58.200 0.094 0.000 0.974 226 S CB -1.192 62.082 63.200 0.124 0.000 0.800 226 S HN 0.930 nan 8.310 nan 0.000 0.484 227 A N 1.287 124.178 122.820 0.118 0.000 1.902 227 A HA 0.155 4.407 4.320 -0.114 0.000 0.217 227 A C 2.425 180.041 177.584 0.053 0.000 1.181 227 A CA 1.848 53.949 52.037 0.106 0.000 0.623 227 A CB -1.294 17.822 19.000 0.193 0.000 0.818 227 A HN 0.705 nan 8.150 nan 0.000 0.443 228 A N -0.233 122.620 122.820 0.056 0.000 1.873 228 A HA -0.138 4.113 4.320 -0.114 0.000 0.215 228 A C 2.225 179.822 177.584 0.022 0.000 1.186 228 A CA 1.411 53.466 52.037 0.031 0.000 0.616 228 A CB -0.493 18.527 19.000 0.033 0.000 0.823 228 A HN 0.527 nan 8.150 nan 0.000 0.442 229 R N -0.234 120.284 120.500 0.030 0.000 2.127 229 R HA -0.077 4.195 4.340 -0.114 0.000 0.238 229 R C 0.551 176.863 176.300 0.020 0.000 1.134 229 R CA 1.391 57.506 56.100 0.024 0.000 0.975 229 R CB -0.243 30.075 30.300 0.030 0.000 0.865 229 R HN 0.481 nan 8.270 nan 0.000 0.447 230 N N -0.470 118.244 118.700 0.023 0.000 2.238 230 N HA 0.056 4.727 4.740 -0.114 0.000 0.222 230 N C 0.264 175.767 175.510 -0.013 0.000 1.133 230 N CA 0.650 53.709 53.050 0.014 0.000 0.854 230 N CB 1.550 40.057 38.487 0.032 0.000 1.041 230 N HN 0.331 nan 8.380 nan 0.000 0.510 231 G N 1.527 110.315 108.800 -0.020 0.000 2.221 231 G HA2 -0.277 3.614 3.960 -0.114 0.000 0.265 231 G HA3 -0.277 3.614 3.960 -0.114 0.000 0.265 231 G C 0.010 174.857 174.900 -0.088 0.000 1.041 231 G CA -0.077 44.996 45.100 -0.045 0.000 0.807 231 G HN 0.311 nan 8.290 nan 0.000 0.502 232 L N -0.233 120.935 121.223 -0.092 0.000 2.483 232 L HA 0.630 4.902 4.340 -0.114 0.000 0.276 232 L C 0.559 177.314 176.870 -0.192 0.000 1.213 232 L CA 0.172 54.914 54.840 -0.163 0.000 0.843 232 L CB 0.602 42.562 42.059 -0.166 0.000 1.107 232 L HN 0.221 nan 8.230 nan 0.000 0.487 233 L N 3.225 124.262 121.223 -0.311 0.000 2.342 233 L HA 0.559 4.830 4.340 -0.114 0.000 0.271 233 L C 0.381 177.110 176.870 -0.236 0.000 1.008 233 L CA -0.818 53.818 54.840 -0.340 0.000 0.818 233 L CB 1.897 43.560 42.059 -0.660 0.000 1.296 233 L HN 0.736 nan 8.230 nan 0.000 0.427 234 T N -2.226 112.278 114.554 -0.083 0.000 2.816 234 T HA 0.289 4.571 4.350 -0.114 0.000 0.282 234 T C 0.299 175.073 174.700 0.123 0.000 0.993 234 T CA -0.501 61.607 62.100 0.013 0.000 0.994 234 T CB 0.938 69.816 68.868 0.016 0.000 1.025 234 T HN 0.614 nan 8.240 nan 0.000 0.529 235 E N -0.587 119.658 120.200 0.075 0.000 2.440 235 E HA -0.183 4.099 4.350 -0.114 0.000 0.246 235 E C -0.942 175.650 176.600 -0.012 0.000 1.165 235 E CA 0.934 57.348 56.400 0.023 0.000 0.726 235 E CB -2.177 27.510 29.700 -0.022 0.000 1.271 235 E HN 0.776 nan 8.360 nan 0.000 0.397 236 H N -0.620 118.383 119.070 -0.112 0.000 2.538 236 H HA 0.452 4.938 4.556 -0.116 0.000 0.353 236 H C 0.026 175.295 175.328 -0.098 0.000 1.109 236 H CA -0.826 55.147 56.048 -0.125 0.000 1.192 236 H CB 1.098 30.781 29.762 -0.132 0.000 1.555 236 H HN 0.075 nan 8.280 nan 0.000 0.518 237 N N 2.215 120.903 118.700 -0.020 0.000 2.520 237 N HA 0.203 4.875 4.740 -0.114 0.000 0.273 237 N C -0.365 175.106 175.510 -0.066 0.000 1.155 237 N CA -0.264 52.761 53.050 -0.041 0.000 0.967 237 N CB 1.121 39.583 38.487 -0.042 0.000 1.092 237 N HN 0.391 nan 8.380 nan 0.000 0.457 238 I N 2.084 122.577 120.570 -0.127 0.000 2.337 238 I HA 0.054 4.155 4.170 -0.114 0.000 0.291 238 I C 0.442 176.447 176.117 -0.186 0.000 1.046 238 I CA -0.447 60.753 61.300 -0.167 0.000 1.324 238 I CB 0.418 38.278 38.000 -0.234 0.000 1.409 238 I HN 0.750 nan 8.210 nan 0.000 0.494 239 C N 3.919 123.138 119.300 -0.135 0.000 2.469 239 C HA 0.226 4.617 4.460 -0.114 0.000 0.309 239 C C 0.963 175.899 174.990 -0.090 0.000 1.385 239 C CA 0.071 59.003 59.018 -0.142 0.000 1.890 239 C CB -0.333 27.398 27.740 -0.015 0.000 2.245 239 C HN 0.698 nan 8.230 nan 0.000 0.530 240 E N -0.308 119.858 120.200 -0.057 0.000 2.340 240 E HA 0.641 4.923 4.350 -0.114 0.000 0.273 240 E C -1.547 175.025 176.600 -0.047 0.000 0.891 240 E CA -0.247 56.129 56.400 -0.041 0.000 0.757 240 E CB 2.020 31.713 29.700 -0.011 0.000 1.231 240 E HN 0.259 nan 8.360 nan 0.000 0.439 241 I N 2.735 123.280 120.570 -0.040 0.000 2.478 241 I HA 0.240 4.342 4.170 -0.114 0.000 0.287 241 I C -0.518 175.586 176.117 -0.021 0.000 1.042 241 I CA -0.741 60.540 61.300 -0.032 0.000 1.067 241 I CB 1.576 39.556 38.000 -0.034 0.000 1.233 241 I HN 0.491 nan 8.210 nan 0.000 0.431 242 N N 4.994 123.682 118.700 -0.019 0.000 2.716 242 N HA -0.211 4.460 4.740 -0.114 0.000 0.250 242 N C 0.916 176.419 175.510 -0.012 0.000 1.033 242 N CA 1.477 54.517 53.050 -0.017 0.000 0.727 242 N CB -0.814 37.663 38.487 -0.017 0.000 0.950 242 N HN 1.189 nan 8.380 nan 0.000 0.541 243 G N -1.108 107.686 108.800 -0.010 0.000 2.176 243 G HA2 -0.359 3.533 3.960 -0.114 0.000 0.253 243 G HA3 -0.359 3.533 3.960 -0.114 0.000 0.253 243 G C -0.137 174.762 174.900 -0.003 0.000 0.979 243 G CA 0.560 45.657 45.100 -0.004 0.000 0.641 243 G HN 0.647 nan 8.290 nan 0.000 0.530 244 Q N 0.430 120.225 119.800 -0.009 0.000 2.314 244 Q HA 0.494 4.765 4.340 -0.114 0.000 0.259 244 Q C 0.169 176.159 176.000 -0.016 0.000 0.951 244 Q CA -0.861 54.936 55.803 -0.010 0.000 0.909 244 Q CB 0.530 29.261 28.738 -0.012 0.000 1.236 244 Q HN 0.268 nan 8.270 nan 0.000 0.444 245 N N 2.739 121.433 118.700 -0.010 0.000 2.440 245 N HA -0.036 4.636 4.740 -0.114 0.000 0.265 245 N C 0.087 175.576 175.510 -0.035 0.000 1.239 245 N CA 0.205 53.245 53.050 -0.017 0.000 0.909 245 N CB 1.199 39.687 38.487 0.003 0.000 1.066 245 N HN 0.471 nan 8.380 nan 0.000 0.474 246 V N 1.925 121.800 119.914 -0.066 0.000 3.528 246 V HA 0.377 4.429 4.120 -0.114 0.000 0.294 246 V C 0.739 176.767 176.094 -0.110 0.000 1.404 246 V CA -0.443 61.809 62.300 -0.081 0.000 1.065 246 V CB -0.308 31.457 31.823 -0.098 0.000 0.904 246 V HN 0.433 nan 8.190 nan 0.000 0.435 247 I N 3.111 123.595 120.570 -0.143 0.000 2.668 247 I HA 0.408 4.509 4.170 -0.114 0.000 0.285 247 I C 1.603 177.668 176.117 -0.087 0.000 1.168 247 I CA 1.887 63.067 61.300 -0.199 0.000 1.424 247 I CB -0.105 37.730 38.000 -0.276 0.000 1.377 247 I HN 0.572 nan 8.210 nan 0.000 0.560 248 G N 5.592 114.350 108.800 -0.069 0.000 2.195 248 G HA2 -0.219 3.673 3.960 -0.114 0.000 0.246 248 G HA3 -0.219 3.673 3.960 -0.114 0.000 0.246 248 G C 0.292 175.188 174.900 -0.007 0.000 0.984 248 G CA -0.399 44.691 45.100 -0.017 0.000 0.633 248 G HN 0.466 nan 8.290 nan 0.000 0.525 249 L N 0.821 122.034 121.223 -0.016 0.000 2.436 249 L HA 0.372 4.643 4.340 -0.114 0.000 0.265 249 L C 1.093 177.978 176.870 0.025 0.000 1.168 249 L CA -0.519 54.322 54.840 0.003 0.000 0.815 249 L CB 0.577 42.633 42.059 -0.005 0.000 1.109 249 L HN 0.076 nan 8.230 nan 0.000 0.462 250 K N 1.135 121.558 120.400 0.037 0.000 2.355 250 K HA -0.002 4.249 4.320 -0.114 0.000 0.270 250 K C 0.324 176.987 176.600 0.104 0.000 1.003 250 K CA -0.646 55.675 56.287 0.057 0.000 0.957 250 K CB 0.673 33.199 32.500 0.043 0.000 0.939 250 K HN 0.455 nan 8.250 nan 0.000 0.482 251 D N 0.955 121.441 120.400 0.144 0.000 2.133 251 D HA -0.188 4.384 4.640 -0.114 0.000 0.195 251 D C 1.912 178.350 176.300 0.230 0.000 0.997 251 D CA 1.963 56.130 54.000 0.279 0.000 0.840 251 D CB -0.220 40.660 40.800 0.133 0.000 0.947 251 D HN 0.606 nan 8.370 nan 0.000 0.452 252 S N 0.135 115.899 115.700 0.107 0.000 2.399 252 S HA -0.196 4.205 4.470 -0.114 0.000 0.231 252 S C 1.881 176.533 174.600 0.087 0.000 1.022 252 S CA 0.856 59.103 58.200 0.079 0.000 0.983 252 S CB -0.413 62.809 63.200 0.037 0.000 0.803 252 S HN 0.330 nan 8.310 nan 0.000 0.480 253 Q N 0.768 120.614 119.800 0.077 0.000 2.119 253 Q HA 0.102 4.373 4.340 -0.114 0.000 0.201 253 Q C 2.257 178.290 176.000 0.056 0.000 0.972 253 Q CA 1.483 57.318 55.803 0.054 0.000 0.847 253 Q CB -0.441 28.318 28.738 0.035 0.000 0.903 253 Q HN 0.605 nan 8.270 nan 0.000 0.433 254 I N 0.787 121.404 120.570 0.078 0.000 2.226 254 I HA -0.271 3.831 4.170 -0.114 0.000 0.245 254 I C 2.463 178.625 176.117 0.075 0.000 1.100 254 I CA 0.928 62.236 61.300 0.014 0.000 1.374 254 I CB -0.458 37.478 38.000 -0.107 0.000 1.057 254 I HN 0.159 nan 8.210 nan 0.000 0.413 255 A N 0.646 123.617 122.820 0.251 0.000 1.908 255 A HA -0.259 3.992 4.320 -0.114 0.000 0.218 255 A C 1.933 179.578 177.584 0.102 0.000 1.181 255 A CA 2.247 54.424 52.037 0.234 0.000 0.627 255 A CB -0.623 18.498 19.000 0.201 0.000 0.818 255 A HN 0.350 nan 8.150 nan 0.000 0.445 256 D N -0.175 120.269 120.400 0.074 0.000 2.144 256 D HA -0.083 4.489 4.640 -0.114 0.000 0.200 256 D C 1.816 178.134 176.300 0.031 0.000 0.978 256 D CA 0.980 55.006 54.000 0.044 0.000 0.833 256 D CB -0.322 40.499 40.800 0.035 0.000 0.961 256 D HN 0.528 nan 8.370 nan 0.000 0.470 257 I N 0.353 120.938 120.570 0.025 0.000 2.179 257 I HA -0.238 3.863 4.170 -0.114 0.000 0.242 257 I C 2.285 178.409 176.117 0.012 0.000 1.088 257 I CA 0.721 62.027 61.300 0.010 0.000 1.357 257 I CB -0.100 37.898 38.000 -0.005 0.000 1.051 257 I HN -0.022 nan 8.210 nan 0.000 0.409 258 L N -0.403 120.830 121.223 0.017 0.000 2.046 258 L HA -0.217 4.055 4.340 -0.114 0.000 0.208 258 L C 2.723 179.607 176.870 0.024 0.000 1.077 258 L CA 1.488 56.338 54.840 0.018 0.000 0.747 258 L CB -0.618 41.443 42.059 0.003 0.000 0.896 258 L HN 0.236 nan 8.230 nan 0.000 0.432 259 S N -0.537 115.182 115.700 0.032 0.000 2.355 259 S HA -0.179 4.222 4.470 -0.114 0.000 0.222 259 S C 2.065 176.679 174.600 0.024 0.000 1.031 259 S CA 1.886 60.108 58.200 0.036 0.000 0.993 259 S CB -0.326 62.898 63.200 0.039 0.000 0.859 259 S HN 0.614 nan 8.310 nan 0.000 0.453 260 T N -0.656 113.909 114.554 0.019 0.000 3.085 260 T HA 0.169 4.450 4.350 -0.114 0.000 0.263 260 T C 0.997 175.702 174.700 0.009 0.000 1.127 260 T CA 0.639 62.746 62.100 0.012 0.000 1.103 260 T CB -0.495 68.380 68.868 0.011 0.000 0.921 260 T HN 0.268 nan 8.240 nan 0.000 0.510 261 S N 0.971 116.677 115.700 0.010 0.000 2.558 261 S HA 0.435 4.836 4.470 -0.114 0.000 0.287 261 S C 1.121 175.724 174.600 0.005 0.000 1.321 261 S CA -0.233 57.971 58.200 0.006 0.000 1.048 261 S CB -0.231 62.974 63.200 0.008 0.000 0.844 261 S HN 0.724 nan 8.310 nan 0.000 0.512 262 G N 3.188 111.989 108.800 0.001 0.000 2.750 262 G HA2 0.133 4.024 3.960 -0.114 0.000 0.250 262 G HA3 0.133 4.024 3.960 -0.114 0.000 0.250 262 G C 1.089 175.990 174.900 0.003 0.000 1.230 262 G CA 0.077 45.178 45.100 0.002 0.000 0.883 262 G HN 0.816 nan 8.290 nan 0.000 0.573 263 T N -0.362 114.201 114.554 0.014 0.000 2.653 263 T HA -0.158 4.124 4.350 -0.114 0.000 0.268 263 T C 1.386 176.083 174.700 -0.005 0.000 1.035 263 T CA 1.144 63.265 62.100 0.035 0.000 1.154 263 T CB -0.192 68.722 68.868 0.077 0.000 0.862 263 T HN 0.197 nan 8.240 nan 0.000 0.441 264 V N 2.740 122.609 119.914 -0.074 0.000 2.470 264 V HA 0.232 4.284 4.120 -0.114 0.000 0.276 264 V C -0.101 175.918 176.094 -0.126 0.000 1.040 264 V CA -0.292 61.872 62.300 -0.227 0.000 1.008 264 V CB 0.974 32.651 31.823 -0.245 0.000 0.990 264 V HN 0.099 nan 8.190 nan 0.000 0.477 265 V N 4.542 124.386 119.914 -0.117 0.000 2.325 265 V HA 0.314 4.366 4.120 -0.114 0.000 0.280 265 V C 0.194 176.262 176.094 -0.044 0.000 1.016 265 V CA -0.335 61.942 62.300 -0.037 0.000 0.818 265 V CB 1.627 33.469 31.823 0.031 0.000 1.019 265 V HN 0.907 nan 8.190 nan 0.000 0.434 266 T N 6.793 121.319 114.554 -0.047 0.000 2.749 266 T HA 0.655 4.937 4.350 -0.114 0.000 0.287 266 T C -0.161 174.521 174.700 -0.030 0.000 0.970 266 T CA -0.027 62.048 62.100 -0.042 0.000 0.980 266 T CB 0.560 69.402 68.868 -0.044 0.000 0.924 266 T HN 0.387 nan 8.240 nan 0.000 0.456 267 I N 2.629 123.176 120.570 -0.039 0.000 2.509 267 I HA 0.337 4.439 4.170 -0.114 0.000 0.293 267 I C 0.187 176.274 176.117 -0.051 0.000 1.020 267 I CA -0.879 60.387 61.300 -0.056 0.000 1.088 267 I CB 2.197 40.136 38.000 -0.101 0.000 1.267 267 I HN 0.429 nan 8.210 nan 0.000 0.430 268 T N 6.926 121.458 114.554 -0.036 0.000 2.767 268 T HA 0.594 4.876 4.350 -0.114 0.000 0.288 268 T C -0.116 174.580 174.700 -0.007 0.000 0.963 268 T CA -0.324 61.772 62.100 -0.006 0.000 1.019 268 T CB 0.750 69.631 68.868 0.021 0.000 0.923 268 T HN 0.482 nan 8.240 nan 0.000 0.468 269 I N 0.376 120.958 120.570 0.020 0.000 2.846 269 I HA 0.819 4.921 4.170 -0.114 0.000 0.307 269 I C -0.953 175.261 176.117 0.162 0.000 1.053 269 I CA -1.434 59.900 61.300 0.057 0.000 1.050 269 I CB 2.173 40.181 38.000 0.013 0.000 1.239 269 I HN 0.478 nan 8.210 nan 0.000 0.439 270 M N 3.045 122.748 119.600 0.172 0.000 2.484 270 M HA 0.503 4.915 4.480 -0.114 0.000 0.289 270 M C -2.747 173.426 176.300 -0.212 0.000 1.206 270 M CA -1.675 53.709 55.300 0.140 0.000 0.892 270 M CB 2.743 35.504 32.600 0.268 0.000 1.712 270 M HN 0.322 nan 8.290 nan 0.000 0.462 271 P HA 0.068 nan 4.420 nan 0.000 0.266 271 P C -1.071 175.690 177.300 -0.899 0.000 1.195 271 P CA -0.078 62.284 63.100 -1.230 0.000 0.768 271 P CB 0.398 31.272 31.700 -1.377 0.000 0.838 272 A N 4.066 126.467 122.820 -0.699 0.000 2.415 272 A HA 0.406 4.658 4.320 -0.114 0.000 0.309 272 A C -0.252 177.085 177.584 -0.412 0.000 1.356 272 A CA -0.231 51.592 52.037 -0.357 0.000 0.998 272 A CB -1.103 17.780 19.000 -0.195 0.000 1.145 272 A HN 0.339 nan 8.150 nan 0.000 0.545 273 F N 0.000 119.835 119.950 -0.192 0.000 2.286 273 F HA 0.000 4.459 4.527 -0.113 0.000 0.279 273 F CA 0.000 57.880 58.000 -0.199 0.000 1.383 273 F CB 0.000 38.833 39.000 -0.279 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574