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 1z6b_1_D DATA FIRST_RESID 84 DATA SEQUENCE DTSIDIEDIK KILPHRYPFL LVDKVIYMQP NKTIIGLKQV STNEPFFNGH DATA SEQUENCE FPQKQIMPGV LQIEALAQLA GILCLKSXXX XXXNLFLFAG VDGVRWKKPV DATA SEQUENCE LPGDTLTMQA NLISFXXXXX XAKLSGVGYV NGKVVINISE MTFA 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 84 D HA 0.000 nan 4.640 nan 0.000 0.175 84 D C 0.000 176.320 176.300 0.033 0.000 2.045 84 D CA 0.000 54.016 54.000 0.026 0.000 0.868 84 D CB 0.000 40.810 40.800 0.017 0.000 0.688 85 T N 0.106 114.694 114.554 0.056 0.000 3.107 85 T HA 0.246 4.596 4.350 0.000 0.000 0.249 85 T C 0.814 175.542 174.700 0.048 0.000 1.096 85 T CA 0.324 62.466 62.100 0.071 0.000 1.012 85 T CB -0.136 68.843 68.868 0.184 0.000 0.977 85 T HN 0.338 nan 8.240 nan 0.000 0.527 86 S N 1.062 116.785 115.700 0.039 0.000 2.541 86 S HA 0.664 5.134 4.470 0.000 0.000 0.283 86 S C -0.390 174.218 174.600 0.012 0.000 1.196 86 S CA -0.999 57.219 58.200 0.030 0.000 1.062 86 S CB 0.513 63.733 63.200 0.033 0.000 1.009 86 S HN 0.400 nan 8.310 nan 0.000 0.502 87 I N 3.430 124.004 120.570 0.007 0.000 2.404 87 I HA 0.352 4.522 4.170 0.000 0.000 0.293 87 I C -0.085 176.037 176.117 0.009 0.000 0.992 87 I CA -0.867 60.434 61.300 0.002 0.000 1.149 87 I CB 1.627 39.621 38.000 -0.010 0.000 1.315 87 I HN 0.783 nan 8.210 nan 0.000 0.446 88 D N 5.088 125.495 120.400 0.011 0.000 2.466 88 D HA 0.111 4.751 4.640 0.000 0.000 0.262 88 D C 0.802 177.113 176.300 0.017 0.000 1.177 88 D CA -0.514 53.495 54.000 0.015 0.000 1.035 88 D CB 1.220 42.029 40.800 0.014 0.000 1.105 88 D HN 0.440 nan 8.370 nan 0.000 0.551 89 I N 0.083 120.666 120.570 0.021 0.000 2.361 89 I HA -0.201 3.969 4.170 0.000 0.000 0.251 89 I C 1.811 177.945 176.117 0.029 0.000 1.133 89 I CA 1.447 62.764 61.300 0.027 0.000 1.413 89 I CB -0.299 37.720 38.000 0.032 0.000 1.073 89 I HN 0.321 nan 8.210 nan 0.000 0.424 90 E N 0.355 120.569 120.200 0.023 0.000 2.106 90 E HA -0.173 4.177 4.350 0.000 0.000 0.192 90 E C 1.752 178.366 176.600 0.023 0.000 0.984 90 E CA 1.190 57.604 56.400 0.023 0.000 0.806 90 E CB -0.469 29.242 29.700 0.018 0.000 0.750 90 E HN 0.560 nan 8.360 nan 0.000 0.458 91 D N 0.694 121.105 120.400 0.017 0.000 2.162 91 D HA -0.013 4.628 4.640 0.000 0.000 0.203 91 D C 2.174 178.483 176.300 0.016 0.000 0.967 91 D CA 0.330 54.338 54.000 0.014 0.000 0.840 91 D CB -0.145 40.659 40.800 0.006 0.000 0.972 91 D HN 0.174 nan 8.370 nan 0.000 0.482 92 I N 1.019 121.600 120.570 0.019 0.000 2.208 92 I HA -0.279 3.891 4.170 0.000 0.000 0.245 92 I C 2.178 178.322 176.117 0.045 0.000 1.097 92 I CA 1.242 62.556 61.300 0.024 0.000 1.363 92 I CB -0.099 37.915 38.000 0.022 0.000 1.051 92 I HN -0.079 nan 8.210 nan 0.000 0.413 93 K N 0.745 121.175 120.400 0.050 0.000 2.209 93 K HA -0.141 4.179 4.320 0.000 0.000 0.204 93 K C 1.905 178.540 176.600 0.059 0.000 1.048 93 K CA 0.998 57.324 56.287 0.065 0.000 0.940 93 K CB -0.023 32.512 32.500 0.059 0.000 0.729 93 K HN 0.314 nan 8.250 nan 0.000 0.451 94 K N 0.217 120.642 120.400 0.042 0.000 2.365 94 K HA -0.043 4.277 4.320 0.000 0.000 0.199 94 K C 1.752 178.376 176.600 0.040 0.000 1.045 94 K CA 0.870 57.178 56.287 0.035 0.000 0.962 94 K CB 0.105 32.618 32.500 0.022 0.000 0.759 94 K HN 0.173 nan 8.250 nan 0.000 0.469 95 I N 0.469 121.067 120.570 0.046 0.000 2.685 95 I HA -0.035 4.135 4.170 0.000 0.000 0.251 95 I C 0.806 176.983 176.117 0.100 0.000 1.102 95 I CA 0.194 61.522 61.300 0.046 0.000 1.442 95 I CB 0.278 38.286 38.000 0.013 0.000 1.194 95 I HN -0.063 nan 8.210 nan 0.000 0.448 96 L N 2.517 123.826 121.223 0.143 0.000 2.334 96 L HA 0.252 4.592 4.340 0.000 0.000 0.277 96 L C -1.543 175.469 176.870 0.237 0.000 1.075 96 L CA -1.445 53.563 54.840 0.280 0.000 0.804 96 L CB 0.799 43.041 42.059 0.305 0.000 1.174 96 L HN -0.081 nan 8.230 nan 0.000 0.438 97 P HA -0.035 nan 4.420 nan 0.000 0.236 97 P C 0.010 177.334 177.300 0.040 0.000 1.177 97 P CA 0.400 63.537 63.100 0.063 0.000 0.773 97 P CB 0.080 31.754 31.700 -0.044 0.000 0.878 98 H N 0.703 119.804 119.070 0.052 0.000 2.928 98 H HA 0.254 4.810 4.556 0.000 0.000 0.338 98 H C 1.153 176.535 175.328 0.090 0.000 1.047 98 H CA 0.681 56.773 56.048 0.072 0.000 1.435 98 H CB 0.332 30.151 29.762 0.095 0.000 1.428 98 H HN -0.067 nan 8.280 nan 0.000 0.590 99 R N 1.151 121.773 120.500 0.204 0.000 2.987 99 R HA 0.208 4.548 4.340 0.000 0.000 0.248 99 R C -0.798 175.640 176.300 0.229 0.000 1.264 99 R CA -1.297 54.916 56.100 0.189 0.000 1.026 99 R CB 0.732 31.114 30.300 0.138 0.000 1.286 99 R HN 0.626 nan 8.270 nan 0.000 0.483 100 Y N 3.531 123.894 120.300 0.104 0.000 2.712 100 Y HA 0.047 4.598 4.550 0.000 0.000 0.333 100 Y C -1.185 174.787 175.900 0.121 0.000 1.225 100 Y CA -0.453 57.709 58.100 0.104 0.000 1.499 100 Y CB 0.559 39.060 38.460 0.069 0.000 1.288 100 Y HN 0.289 nan 8.280 nan 0.000 0.575 101 P HA 0.165 nan 4.420 nan 0.000 0.257 101 P C -0.711 176.550 177.300 -0.065 0.000 1.737 101 P CA 0.326 63.018 63.100 -0.679 0.000 1.130 101 P CB -0.286 30.916 31.700 -0.830 0.000 1.572 102 F N 0.483 120.385 119.950 -0.080 0.000 2.815 102 F HA 0.300 4.827 4.527 0.000 0.000 0.335 102 F C -0.141 175.712 175.800 0.087 0.000 1.179 102 F CA -0.606 57.396 58.000 0.004 0.000 1.204 102 F CB 0.746 39.753 39.000 0.012 0.000 1.050 102 F HN -0.165 nan 8.300 nan 0.000 0.510 103 L N 1.822 123.117 121.223 0.119 0.000 2.265 103 L HA 0.489 4.829 4.340 0.000 0.000 0.289 103 L C -0.619 176.244 176.870 -0.011 0.000 1.033 103 L CA 0.200 55.088 54.840 0.081 0.000 0.814 103 L CB 0.849 42.993 42.059 0.142 0.000 1.203 103 L HN 0.199 nan 8.230 nan 0.000 0.423 104 L N 6.131 127.305 121.223 -0.082 0.000 3.289 104 L HA 0.379 4.719 4.340 0.000 0.000 0.291 104 L C -0.851 175.990 176.870 -0.049 0.000 1.279 104 L CA -0.197 54.589 54.840 -0.089 0.000 1.025 104 L CB 0.817 42.761 42.059 -0.192 0.000 1.413 104 L HN 0.337 nan 8.230 nan 0.000 0.593 105 V N -0.855 119.041 119.914 -0.030 0.000 2.444 105 V HA 0.289 4.409 4.120 0.000 0.000 0.294 105 V C 0.001 176.104 176.094 0.014 0.000 1.022 105 V CA -0.460 61.835 62.300 -0.008 0.000 0.850 105 V CB 2.033 33.843 31.823 -0.022 0.000 0.992 105 V HN 0.083 nan 8.190 nan 0.000 0.426 106 D N 2.581 122.997 120.400 0.027 0.000 2.355 106 D HA 0.139 4.779 4.640 0.000 0.000 0.206 106 D C 0.603 176.921 176.300 0.030 0.000 1.010 106 D CA 0.757 54.778 54.000 0.035 0.000 0.875 106 D CB 0.855 41.681 40.800 0.044 0.000 0.966 106 D HN 0.546 nan 8.370 nan 0.000 0.512 107 K N 0.175 120.592 120.400 0.027 0.000 2.572 107 K HA 0.294 4.614 4.320 0.000 0.000 0.263 107 K C -1.846 174.768 176.600 0.023 0.000 0.932 107 K CA -0.483 55.819 56.287 0.025 0.000 0.838 107 K CB 2.170 34.687 32.500 0.029 0.000 1.366 107 K HN -0.319 nan 8.250 nan 0.000 0.425 108 V N 5.646 125.571 119.914 0.017 0.000 2.427 108 V HA 0.325 4.445 4.120 0.000 0.000 0.286 108 V C 1.016 177.131 176.094 0.034 0.000 1.034 108 V CA -0.385 61.926 62.300 0.017 0.000 0.893 108 V CB 1.378 33.196 31.823 -0.007 0.000 0.982 108 V HN 0.779 nan 8.190 nan 0.000 0.452 109 I N 3.389 123.995 120.570 0.060 0.000 2.927 109 I HA 0.179 4.349 4.170 0.000 0.000 0.268 109 I C -0.002 176.211 176.117 0.160 0.000 1.153 109 I CA 0.726 62.079 61.300 0.087 0.000 1.459 109 I CB 0.455 38.505 38.000 0.082 0.000 1.149 109 I HN 0.632 nan 8.210 nan 0.000 0.443 110 Y N 0.844 121.141 120.300 -0.006 0.000 2.521 110 Y HA 0.613 5.163 4.550 0.000 0.000 0.332 110 Y C -1.446 174.448 175.900 -0.010 0.000 1.121 110 Y CA -1.495 56.600 58.100 -0.008 0.000 1.037 110 Y CB 1.569 40.024 38.460 -0.009 0.000 1.330 110 Y HN -0.168 nan 8.280 nan 0.000 0.452 111 M N 5.867 124.968 119.600 -0.833 0.000 2.284 111 M HA 0.307 4.787 4.480 0.000 0.000 0.281 111 M C -2.177 173.679 176.300 -0.740 0.000 1.083 111 M CA -0.377 54.529 55.300 -0.657 0.000 0.965 111 M CB 2.098 34.521 32.600 -0.295 0.000 1.717 111 M HN 0.866 nan 8.290 nan 0.000 0.479 112 Q N 6.359 125.814 119.800 -0.574 0.000 2.413 112 Q HA 0.502 4.842 4.340 0.000 0.000 0.258 112 Q C -2.511 173.387 176.000 -0.170 0.000 1.037 112 Q CA -1.748 53.871 55.803 -0.306 0.000 0.764 112 Q CB 1.729 30.365 28.738 -0.170 0.000 1.217 112 Q HN 0.304 nan 8.270 nan 0.000 0.490 113 P HA -0.031 nan 4.420 nan 0.000 0.267 113 P C -0.774 176.471 177.300 -0.091 0.000 1.200 113 P CA 0.576 63.607 63.100 -0.115 0.000 0.772 113 P CB 0.352 31.988 31.700 -0.108 0.000 0.855 114 N N -1.384 117.263 118.700 -0.089 0.000 2.678 114 N HA -0.293 4.447 4.740 0.000 0.000 0.250 114 N C 0.662 176.155 175.510 -0.027 0.000 1.136 114 N CA 1.514 54.523 53.050 -0.068 0.000 0.757 114 N CB -0.915 37.516 38.487 -0.093 0.000 1.135 114 N HN 0.488 nan 8.380 nan 0.000 0.565 115 K N -1.641 118.742 120.400 -0.028 0.000 2.720 115 K HA 0.279 4.599 4.320 0.000 0.000 0.231 115 K C -0.126 176.478 176.600 0.006 0.000 1.638 115 K CA 0.823 57.108 56.287 -0.003 0.000 0.935 115 K CB 0.993 33.494 32.500 0.002 0.000 1.982 115 K HN 0.049 nan 8.250 nan 0.000 0.400 116 T N -0.131 114.416 114.554 -0.012 0.000 2.864 116 T HA 0.633 4.983 4.350 0.000 0.000 0.299 116 T C -1.816 172.853 174.700 -0.051 0.000 1.166 116 T CA -0.677 61.429 62.100 0.010 0.000 1.007 116 T CB 1.066 69.985 68.868 0.085 0.000 1.219 116 T HN 0.258 nan 8.240 nan 0.000 0.506 117 I N 2.508 123.074 120.570 -0.007 0.000 2.775 117 I HA 0.613 4.783 4.170 0.000 0.000 0.295 117 I C -1.876 174.275 176.117 0.057 0.000 1.287 117 I CA -1.069 60.212 61.300 -0.030 0.000 1.029 117 I CB 1.632 39.595 38.000 -0.063 0.000 1.282 117 I HN 0.653 nan 8.210 nan 0.000 0.426 118 I N 6.459 127.084 120.570 0.092 0.000 2.498 118 I HA 0.743 4.913 4.170 0.000 0.000 0.290 118 I C 0.092 176.260 176.117 0.084 0.000 1.032 118 I CA -0.294 61.077 61.300 0.119 0.000 1.073 118 I CB 1.889 39.992 38.000 0.171 0.000 1.251 118 I HN 0.689 nan 8.210 nan 0.000 0.426 119 G N 5.275 114.118 108.800 0.071 0.000 2.782 119 G HA2 0.825 4.785 3.960 0.000 0.000 0.304 119 G HA3 0.825 4.785 3.960 0.000 0.000 0.304 119 G C -1.707 173.230 174.900 0.061 0.000 1.315 119 G CA -0.586 44.547 45.100 0.054 0.000 0.791 119 G HN 0.527 nan 8.290 nan 0.000 0.519 120 L N -2.755 118.498 121.223 0.050 0.000 2.469 120 L HA 0.880 5.220 4.340 0.000 0.000 0.256 120 L C -0.901 175.999 176.870 0.049 0.000 1.006 120 L CA -1.130 53.744 54.840 0.057 0.000 0.832 120 L CB 2.343 44.437 42.059 0.059 0.000 1.421 120 L HN 0.522 nan 8.230 nan 0.000 0.410 121 K N 1.741 122.176 120.400 0.058 0.000 2.345 121 K HA 0.450 4.770 4.320 0.000 0.000 0.255 121 K C -1.320 175.326 176.600 0.077 0.000 0.934 121 K CA -0.456 55.867 56.287 0.059 0.000 0.801 121 K CB 1.774 34.303 32.500 0.050 0.000 1.137 121 K HN 0.810 nan 8.250 nan 0.000 0.424 122 Q N 2.471 122.318 119.800 0.079 0.000 2.267 122 Q HA 0.260 4.600 4.340 0.000 0.000 0.255 122 Q C -0.418 175.655 176.000 0.121 0.000 0.923 122 Q CA -0.532 55.324 55.803 0.088 0.000 0.925 122 Q CB 1.741 30.521 28.738 0.070 0.000 1.195 122 Q HN 0.314 nan 8.270 nan 0.000 0.417 123 V N 2.010 122.012 119.914 0.146 0.000 2.350 123 V HA 0.400 4.520 4.120 0.000 0.000 0.276 123 V C 0.197 176.407 176.094 0.194 0.000 1.028 123 V CA -0.396 62.043 62.300 0.231 0.000 0.860 123 V CB 1.315 33.304 31.823 0.276 0.000 0.990 123 V HN 0.716 nan 8.190 nan 0.000 0.453 124 S N 2.813 118.646 115.700 0.221 0.000 2.542 124 S HA 0.344 4.814 4.470 0.000 0.000 0.293 124 S C 1.055 175.712 174.600 0.096 0.000 1.089 124 S CA 0.135 58.398 58.200 0.105 0.000 0.961 124 S CB 2.135 65.376 63.200 0.069 0.000 1.062 124 S HN 0.804 nan 8.310 nan 0.000 0.483 125 T N 2.372 116.873 114.554 -0.089 0.000 2.897 125 T HA -0.089 4.261 4.350 0.000 0.000 0.271 125 T C 1.083 175.785 174.700 0.004 0.000 1.084 125 T CA 1.648 63.640 62.100 -0.179 0.000 1.123 125 T CB -0.685 68.064 68.868 -0.198 0.000 0.865 125 T HN 0.572 nan 8.240 nan 0.000 0.496 126 N N 1.774 120.484 118.700 0.017 0.000 2.509 126 N HA 0.081 4.821 4.740 0.000 0.000 0.239 126 N C -0.638 174.881 175.510 0.014 0.000 1.215 126 N CA 0.024 53.084 53.050 0.017 0.000 0.882 126 N CB 0.063 38.558 38.487 0.013 0.000 1.189 126 N HN 0.561 nan 8.380 nan 0.000 0.490 127 E N -0.255 119.926 120.200 -0.032 0.000 2.191 127 E HA 0.201 4.551 4.350 0.000 0.000 0.274 127 E C -1.605 174.796 176.600 -0.332 0.000 0.948 127 E CA -1.986 54.272 56.400 -0.237 0.000 0.802 127 E CB 1.530 30.873 29.700 -0.594 0.000 1.137 127 E HN 0.168 nan 8.360 nan 0.000 0.397 128 P HA -0.162 nan 4.420 nan 0.000 0.218 128 P C 1.151 178.380 177.300 -0.119 0.000 1.149 128 P CA 1.205 64.248 63.100 -0.095 0.000 0.817 128 P CB -0.064 31.626 31.700 -0.016 0.000 0.785 129 F N -2.873 117.006 119.950 -0.119 0.000 2.502 129 F HA 0.085 4.612 4.527 0.000 0.000 0.298 129 F C 1.784 177.505 175.800 -0.132 0.000 1.111 129 F CA 0.226 58.118 58.000 -0.179 0.000 1.445 129 F CB -1.882 36.927 39.000 -0.319 0.000 1.081 129 F HN -0.299 nan 8.300 nan 0.000 0.558 130 F N 1.426 121.231 119.950 -0.243 0.000 2.325 130 F HA -0.044 4.483 4.527 0.000 0.000 0.299 130 F C 1.989 177.793 175.800 0.006 0.000 1.090 130 F CA 0.805 58.769 58.000 -0.061 0.000 1.392 130 F CB -0.944 37.949 39.000 -0.177 0.000 1.053 130 F HN 0.016 nan 8.300 nan 0.000 0.521 131 N N -0.223 118.578 118.700 0.168 0.000 2.309 131 N HA -0.074 4.667 4.740 0.000 0.000 0.182 131 N C 2.063 177.646 175.510 0.122 0.000 1.018 131 N CA 1.210 54.334 53.050 0.122 0.000 0.876 131 N CB -0.539 37.995 38.487 0.079 0.000 0.972 131 N HN 0.281 nan 8.380 nan 0.000 0.434 132 G N -2.454 106.419 108.800 0.121 0.000 3.126 132 G HA2 -0.056 3.904 3.960 0.000 0.000 0.224 132 G HA3 -0.056 3.904 3.960 0.000 0.000 0.224 132 G C 0.125 175.051 174.900 0.044 0.000 1.142 132 G CA 0.012 45.173 45.100 0.101 0.000 0.759 132 G HN 0.327 nan 8.290 nan 0.000 0.550 133 H N -0.649 118.332 119.070 -0.149 0.000 2.600 133 H HA 0.390 4.946 4.556 0.000 0.000 0.224 133 H C -1.563 173.540 175.328 -0.375 0.000 1.413 133 H CA -0.427 55.203 56.048 -0.696 0.000 1.401 133 H CB -0.118 29.307 29.762 -0.562 0.000 1.772 133 H HN 0.035 nan 8.280 nan 0.000 0.528 134 F N 0.798 120.839 119.950 0.152 0.000 2.603 134 F HA 0.338 4.865 4.527 0.000 0.000 0.317 134 F C -1.449 174.392 175.800 0.068 0.000 1.066 134 F CA -2.241 55.781 58.000 0.037 0.000 0.941 134 F CB 1.198 40.151 39.000 -0.079 0.000 1.291 134 F HN 0.106 nan 8.300 nan 0.000 0.472 135 P HA -0.213 nan 4.420 nan 0.000 0.217 135 P C 0.798 178.166 177.300 0.113 0.000 1.162 135 P CA 2.087 65.270 63.100 0.139 0.000 0.901 135 P CB 0.153 31.919 31.700 0.109 0.000 0.793 136 Q N -1.834 118.032 119.800 0.111 0.000 2.425 136 Q HA 0.092 4.432 4.340 0.000 0.000 0.204 136 Q C 0.559 176.602 176.000 0.072 0.000 0.933 136 Q CA 0.416 56.256 55.803 0.063 0.000 0.939 136 Q CB 0.311 29.064 28.738 0.024 0.000 1.044 136 Q HN 0.159 nan 8.270 nan 0.000 0.513 137 K N 0.815 121.299 120.400 0.140 0.000 2.616 137 K HA 0.147 4.467 4.320 0.000 0.000 0.255 137 K C -1.439 175.297 176.600 0.225 0.000 0.995 137 K CA -0.147 56.226 56.287 0.143 0.000 0.860 137 K CB 1.319 33.891 32.500 0.119 0.000 1.264 137 K HN -0.061 nan 8.250 nan 0.000 0.451 138 Q N 4.540 124.412 119.800 0.120 0.000 2.344 138 Q HA 0.312 4.652 4.340 0.000 0.000 0.253 138 Q C -0.559 175.581 176.000 0.233 0.000 1.050 138 Q CA 0.083 55.955 55.803 0.115 0.000 0.912 138 Q CB 0.682 29.245 28.738 -0.293 0.000 1.258 138 Q HN 0.442 nan 8.270 nan 0.000 0.443 139 I N 2.591 123.467 120.570 0.509 0.000 2.478 139 I HA 0.258 4.428 4.170 0.000 0.000 0.287 139 I C -0.219 176.235 176.117 0.561 0.000 1.042 139 I CA -0.642 60.948 61.300 0.483 0.000 1.067 139 I CB 1.935 40.149 38.000 0.357 0.000 1.233 139 I HN 0.499 nan 8.210 nan 0.000 0.431 140 M N 8.517 128.387 119.600 0.449 0.000 2.268 140 M HA 0.252 4.732 4.480 0.000 0.000 0.349 140 M C -2.262 173.869 176.300 -0.281 0.000 1.485 140 M CA -1.003 54.322 55.300 0.042 0.000 1.094 140 M CB 0.522 33.178 32.600 0.093 0.000 1.843 140 M HN 0.152 nan 8.290 nan 0.000 0.460 141 P HA -0.000 nan 4.420 nan 0.000 0.262 141 P C 0.468 177.458 177.300 -0.517 0.000 1.182 141 P CA 0.326 62.886 63.100 -0.899 0.000 0.761 141 P CB 0.485 31.533 31.700 -1.087 0.000 0.795 142 G N 2.808 111.285 108.800 -0.538 0.000 2.442 142 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 142 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 142 G C 1.332 176.235 174.900 0.004 0.000 1.141 142 G CA 1.090 45.822 45.100 -0.613 0.000 0.763 142 G HN 0.503 nan 8.290 nan 0.000 0.554 143 V N -1.037 118.801 119.914 -0.127 0.000 2.759 143 V HA 0.061 4.181 4.120 0.000 0.000 0.256 143 V C 2.517 178.597 176.094 -0.023 0.000 1.080 143 V CA 1.334 63.657 62.300 0.039 0.000 1.101 143 V CB -0.400 31.404 31.823 -0.033 0.000 0.698 143 V HN 0.335 nan 8.190 nan 0.000 0.477 144 L N -0.526 120.573 121.223 -0.207 0.000 2.341 144 L HA -0.008 4.332 4.340 0.000 0.000 0.214 144 L C 2.838 179.607 176.870 -0.169 0.000 1.115 144 L CA 1.060 55.714 54.840 -0.309 0.000 0.820 144 L CB -0.450 41.218 42.059 -0.651 0.000 0.944 144 L HN 0.360 nan 8.230 nan 0.000 0.452 145 Q N 0.221 120.000 119.800 -0.035 0.000 2.119 145 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 145 Q C 2.302 178.371 176.000 0.114 0.000 0.972 145 Q CA 1.282 57.132 55.803 0.079 0.000 0.847 145 Q CB 0.000 28.872 28.738 0.224 0.000 0.903 145 Q HN 0.507 nan 8.270 nan 0.000 0.433 146 I N 0.722 121.402 120.570 0.182 0.000 2.208 146 I HA -0.289 3.881 4.170 0.000 0.000 0.245 146 I C 2.418 178.682 176.117 0.245 0.000 1.097 146 I CA 1.209 62.625 61.300 0.194 0.000 1.363 146 I CB -0.237 37.886 38.000 0.205 0.000 1.051 146 I HN 0.223 nan 8.210 nan 0.000 0.413 147 E N 1.521 121.826 120.200 0.176 0.000 2.051 147 E HA -0.202 4.148 4.350 0.000 0.000 0.192 147 E C 2.120 178.752 176.600 0.053 0.000 0.991 147 E CA 1.830 58.326 56.400 0.161 0.000 0.799 147 E CB -0.241 29.455 29.700 -0.006 0.000 0.748 147 E HN 0.402 nan 8.360 nan 0.000 0.449 148 A N 0.479 123.288 122.820 -0.018 0.000 1.908 148 A HA -0.146 4.174 4.320 0.000 0.000 0.218 148 A C 2.402 179.993 177.584 0.013 0.000 1.181 148 A CA 1.551 53.569 52.037 -0.032 0.000 0.627 148 A CB -0.831 18.148 19.000 -0.035 0.000 0.818 148 A HN 0.360 nan 8.150 nan 0.000 0.445 149 L N -0.968 120.288 121.223 0.055 0.000 2.093 149 L HA -0.172 4.168 4.340 0.000 0.000 0.208 149 L C 3.068 179.990 176.870 0.087 0.000 1.085 149 L CA 0.952 55.831 54.840 0.066 0.000 0.755 149 L CB -0.398 41.704 42.059 0.071 0.000 0.904 149 L HN 0.455 nan 8.230 nan 0.000 0.435 150 A N -0.707 122.198 122.820 0.142 0.000 1.930 150 A HA -0.228 4.092 4.320 0.000 0.000 0.217 150 A C 2.185 179.790 177.584 0.035 0.000 1.175 150 A CA 1.313 53.438 52.037 0.147 0.000 0.627 150 A CB -0.380 18.661 19.000 0.069 0.000 0.815 150 A HN 0.456 nan 8.150 nan 0.000 0.443 151 Q N -1.089 118.721 119.800 0.018 0.000 2.084 151 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 151 Q C 2.077 178.029 176.000 -0.080 0.000 0.978 151 Q CA 1.461 57.237 55.803 -0.045 0.000 0.844 151 Q CB -0.328 28.287 28.738 -0.206 0.000 0.898 151 Q HN 0.558 nan 8.270 nan 0.000 0.426 152 L N 0.601 121.783 121.223 -0.067 0.000 2.017 152 L HA -0.170 4.170 4.340 0.000 0.000 0.208 152 L C 2.252 179.045 176.870 -0.129 0.000 1.073 152 L CA 1.958 56.753 54.840 -0.074 0.000 0.745 152 L CB -0.725 41.320 42.059 -0.023 0.000 0.894 152 L HN 0.152 nan 8.230 nan 0.000 0.432 153 A N -0.726 122.017 122.820 -0.128 0.000 1.908 153 A HA -0.156 4.164 4.320 0.000 0.000 0.218 153 A C 2.355 179.661 177.584 -0.462 0.000 1.181 153 A CA 1.722 53.648 52.037 -0.184 0.000 0.627 153 A CB -1.598 17.390 19.000 -0.019 0.000 0.818 153 A HN 0.522 nan 8.150 nan 0.000 0.445 154 G N -0.001 108.363 108.800 -0.727 0.000 2.440 154 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 154 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 154 G C 1.517 175.967 174.900 -0.750 0.000 1.154 154 G CA 1.165 45.480 45.100 -1.307 0.000 0.767 154 G HN 0.504 nan 8.290 nan 0.000 0.552 155 I N -0.036 120.302 120.570 -0.387 0.000 2.226 155 I HA -0.119 4.051 4.170 0.000 0.000 0.245 155 I C 2.562 178.556 176.117 -0.204 0.000 1.100 155 I CA 0.509 61.674 61.300 -0.225 0.000 1.374 155 I CB -0.190 37.732 38.000 -0.130 0.000 1.057 155 I HN 0.171 nan 8.210 nan 0.000 0.413 156 L N 0.524 121.626 121.223 -0.200 0.000 2.046 156 L HA -0.208 4.132 4.340 0.000 0.000 0.208 156 L C 2.531 179.324 176.870 -0.129 0.000 1.077 156 L CA 1.889 56.642 54.840 -0.146 0.000 0.747 156 L CB -0.680 41.312 42.059 -0.111 0.000 0.896 156 L HN 0.282 nan 8.230 nan 0.000 0.432 157 C N -0.619 118.577 119.300 -0.174 0.000 2.432 157 C HA -0.134 4.326 4.460 0.000 0.000 0.277 157 C C 2.705 177.657 174.990 -0.064 0.000 1.249 157 C CA 0.762 59.748 59.018 -0.055 0.000 1.725 157 C CB -1.138 26.495 27.740 -0.179 0.000 2.028 157 C HN 0.562 nan 8.230 nan 0.000 0.477 158 L N 0.337 121.450 121.223 -0.183 0.000 2.353 158 L HA -0.100 4.240 4.340 0.000 0.000 0.220 158 L C 1.544 178.362 176.870 -0.086 0.000 1.133 158 L CA 1.201 55.970 54.840 -0.119 0.000 0.798 158 L CB -0.428 41.548 42.059 -0.139 0.000 0.922 158 L HN 0.341 nan 8.230 nan 0.000 0.445 159 K N -0.272 120.067 120.400 -0.102 0.000 2.814 159 K HA 0.368 4.688 4.320 0.000 0.000 0.213 159 K C -0.331 176.203 176.600 -0.110 0.000 1.113 159 K CA 0.072 56.302 56.287 -0.096 0.000 1.145 159 K CB 1.062 33.502 32.500 -0.099 0.000 0.948 159 K HN 0.012 nan 8.250 nan 0.000 0.464 168 L N 3.469 124.757 121.223 0.109 0.000 2.617 168 L HA 0.303 4.643 4.340 0.000 0.000 0.282 168 L C -0.400 176.522 176.870 0.088 0.000 1.174 168 L CA 0.037 54.886 54.840 0.015 0.000 1.016 168 L CB -1.084 40.953 42.059 -0.036 0.000 1.337 168 L HN 0.223 nan 8.230 nan 0.000 0.460 169 F N 2.270 122.218 119.950 -0.004 0.000 2.397 169 F HA 0.799 5.327 4.527 0.000 0.000 0.331 169 F C -0.517 175.321 175.800 0.065 0.000 1.090 169 F CA -1.489 56.514 58.000 0.005 0.000 1.065 169 F CB 0.492 39.442 39.000 -0.083 0.000 1.184 169 F HN -0.013 nan 8.300 nan 0.000 0.499 170 L N 2.887 124.195 121.223 0.143 0.000 2.341 170 L HA 0.433 4.773 4.340 0.000 0.000 0.267 170 L C -0.966 176.139 176.870 0.391 0.000 1.009 170 L CA -0.994 53.935 54.840 0.148 0.000 0.819 170 L CB 1.980 44.093 42.059 0.089 0.000 1.323 170 L HN 0.559 nan 8.230 nan 0.000 0.425 171 F N 1.150 121.244 119.950 0.240 0.000 2.471 171 F HA 0.267 4.794 4.527 0.000 0.000 0.365 171 F C 0.860 176.673 175.800 0.021 0.000 1.095 171 F CA -0.302 57.802 58.000 0.173 0.000 1.174 171 F CB 1.352 40.426 39.000 0.123 0.000 1.105 171 F HN 0.543 nan 8.300 nan 0.000 0.535 172 A N 3.598 126.562 122.820 0.239 0.000 1.997 172 A HA 0.539 4.860 4.320 0.000 0.000 0.212 172 A C 0.982 178.582 177.584 0.026 0.000 1.178 172 A CA 0.899 52.994 52.037 0.096 0.000 0.698 172 A CB -0.485 18.545 19.000 0.049 0.000 0.842 172 A HN 0.854 nan 8.150 nan 0.000 0.458 173 G N -2.129 106.684 108.800 0.023 0.000 2.673 173 G HA2 0.499 4.460 3.960 0.000 0.000 0.292 173 G HA3 0.499 4.460 3.960 0.000 0.000 0.292 173 G C -1.883 172.968 174.900 -0.082 0.000 1.450 173 G CA 0.169 45.226 45.100 -0.072 0.000 0.837 173 G HN 0.800 nan 8.290 nan 0.000 0.505 174 V N 0.201 120.021 119.914 -0.156 0.000 2.888 174 V HA 0.813 4.933 4.120 0.000 0.000 0.309 174 V C -1.858 174.175 176.094 -0.102 0.000 1.114 174 V CA -0.606 61.628 62.300 -0.110 0.000 0.940 174 V CB 2.383 34.099 31.823 -0.178 0.000 1.021 174 V HN 1.013 nan 8.190 nan 0.000 0.426 175 D N 3.020 123.373 120.400 -0.079 0.000 2.661 175 D HA 0.667 5.307 4.640 0.000 0.000 0.228 175 D C 0.220 176.467 176.300 -0.089 0.000 1.183 175 D CA 0.758 54.712 54.000 -0.077 0.000 0.844 175 D CB 2.150 42.915 40.800 -0.058 0.000 1.555 175 D HN 1.404 nan 8.370 nan 0.000 0.453 176 G N 0.856 109.600 108.800 -0.093 0.000 2.256 176 G HA2 -0.128 3.832 3.960 0.000 0.000 0.272 176 G HA3 -0.128 3.832 3.960 0.000 0.000 0.272 176 G C -0.235 174.563 174.900 -0.171 0.000 1.076 176 G CA 0.252 45.289 45.100 -0.105 0.000 0.882 176 G HN 0.518 nan 8.290 nan 0.000 0.497 177 V N 1.326 121.098 119.914 -0.236 0.000 2.407 177 V HA 0.733 4.853 4.120 0.000 0.000 0.278 177 V C 0.345 176.139 176.094 -0.500 0.000 1.037 177 V CA -0.624 61.401 62.300 -0.458 0.000 0.900 177 V CB 1.494 32.933 31.823 -0.639 0.000 0.983 177 V HN 0.405 nan 8.190 nan 0.000 0.459 178 R N 4.055 124.230 120.500 -0.541 0.000 2.502 178 R HA 0.339 4.680 4.340 0.000 0.000 0.298 178 R C -1.459 174.650 176.300 -0.319 0.000 1.018 178 R CA -0.422 55.497 56.100 -0.302 0.000 0.899 178 R CB 1.881 32.092 30.300 -0.148 0.000 1.181 178 R HN 0.665 nan 8.270 nan 0.000 0.444 179 W N 4.305 125.599 121.300 -0.010 0.000 2.361 179 W HA 0.308 4.968 4.660 0.000 0.000 0.309 179 W C 0.684 177.204 176.519 0.000 0.000 1.122 179 W CA -0.603 56.738 57.345 -0.007 0.000 1.208 179 W CB 1.235 30.699 29.460 0.005 0.000 1.246 179 W HN 0.330 nan 8.180 nan 0.000 0.490 180 K N 2.657 123.168 120.400 0.185 0.000 2.890 180 K HA 0.158 4.478 4.320 0.000 0.000 0.187 180 K C 0.545 177.226 176.600 0.134 0.000 1.103 180 K CA 0.122 56.481 56.287 0.120 0.000 1.284 180 K CB -0.598 31.939 32.500 0.063 0.000 1.754 180 K HN 0.249 nan 8.250 nan 0.000 0.471 181 K N 2.763 123.230 120.400 0.110 0.000 2.185 181 K HA 0.304 4.624 4.320 0.000 0.000 0.271 181 K C -2.387 174.284 176.600 0.118 0.000 1.013 181 K CA -1.827 54.519 56.287 0.099 0.000 0.943 181 K CB -0.166 32.383 32.500 0.082 0.000 0.998 181 K HN 0.058 nan 8.250 nan 0.000 0.468 182 P HA -0.005 nan 4.420 nan 0.000 0.269 182 P C -0.692 176.682 177.300 0.124 0.000 1.209 182 P CA -0.277 62.891 63.100 0.113 0.000 0.776 182 P CB 0.482 32.247 31.700 0.109 0.000 0.876 183 V N 4.458 124.457 119.914 0.142 0.000 2.407 183 V HA 0.323 4.443 4.120 0.000 0.000 0.278 183 V C 0.371 176.590 176.094 0.209 0.000 1.037 183 V CA -0.219 62.176 62.300 0.158 0.000 0.900 183 V CB 0.566 32.482 31.823 0.154 0.000 0.983 183 V HN 0.335 nan 8.190 nan 0.000 0.459 184 L N 5.790 127.115 121.223 0.170 0.000 2.323 184 L HA 0.597 4.937 4.340 0.000 0.000 0.265 184 L C -2.548 174.372 176.870 0.083 0.000 1.012 184 L CA -2.388 52.528 54.840 0.128 0.000 0.820 184 L CB 2.063 44.156 42.059 0.056 0.000 1.334 184 L HN 0.347 nan 8.230 nan 0.000 0.427 185 P HA 0.008 nan 4.420 nan 0.000 0.263 185 P C 0.743 178.020 177.300 -0.038 0.000 1.175 185 P CA 1.182 64.198 63.100 -0.141 0.000 0.761 185 P CB 0.533 32.002 31.700 -0.384 0.000 0.794 186 G N 1.587 110.391 108.800 0.007 0.000 2.234 186 G HA2 -0.181 3.779 3.960 0.000 0.000 0.235 186 G HA3 -0.181 3.779 3.960 0.000 0.000 0.235 186 G C -0.047 174.879 174.900 0.044 0.000 0.997 186 G CA -0.239 44.871 45.100 0.017 0.000 0.623 186 G HN 0.512 nan 8.290 nan 0.000 0.514 187 D N 1.068 121.509 120.400 0.068 0.000 2.304 187 D HA 0.560 5.200 4.640 0.000 0.000 0.247 187 D C 0.192 176.546 176.300 0.089 0.000 1.089 187 D CA 0.463 54.512 54.000 0.082 0.000 0.910 187 D CB 1.209 42.071 40.800 0.103 0.000 1.199 187 D HN 0.040 nan 8.370 nan 0.000 0.426 188 T N 1.827 116.430 114.554 0.082 0.000 2.743 188 T HA 0.280 4.630 4.350 0.000 0.000 0.292 188 T C -0.126 174.632 174.700 0.098 0.000 0.972 188 T CA -0.567 61.583 62.100 0.083 0.000 0.967 188 T CB 0.505 69.413 68.868 0.067 0.000 0.926 188 T HN 0.072 nan 8.240 nan 0.000 0.459 189 L N 5.181 126.465 121.223 0.103 0.000 2.282 189 L HA 0.390 4.730 4.340 0.000 0.000 0.287 189 L C 0.129 177.067 176.870 0.114 0.000 1.075 189 L CA 0.194 55.100 54.840 0.111 0.000 0.839 189 L CB 0.042 42.161 42.059 0.100 0.000 1.219 189 L HN 0.514 nan 8.230 nan 0.000 0.434 190 T N 6.759 121.403 114.554 0.151 0.000 2.845 190 T HA 0.599 4.949 4.350 0.000 0.000 0.288 190 T C -0.041 174.799 174.700 0.234 0.000 0.980 190 T CA -0.169 62.029 62.100 0.164 0.000 1.071 190 T CB 0.726 69.679 68.868 0.141 0.000 0.941 190 T HN 0.544 nan 8.240 nan 0.000 0.487 191 M N 2.725 122.431 119.600 0.177 0.000 2.518 191 M HA 0.461 4.941 4.480 0.000 0.000 0.300 191 M C -0.720 175.674 176.300 0.157 0.000 1.175 191 M CA -0.813 54.581 55.300 0.157 0.000 0.890 191 M CB 2.797 35.450 32.600 0.087 0.000 1.710 191 M HN 0.482 nan 8.290 nan 0.000 0.453 192 Q N 1.595 121.491 119.800 0.160 0.000 2.285 192 Q HA 0.808 5.148 4.340 0.000 0.000 0.269 192 Q C -2.046 174.009 176.000 0.092 0.000 1.030 192 Q CA -0.527 55.359 55.803 0.138 0.000 0.788 192 Q CB 2.442 31.294 28.738 0.191 0.000 1.266 192 Q HN 0.869 nan 8.270 nan 0.000 0.438 193 A N 4.017 126.877 122.820 0.066 0.000 2.342 193 A HA 0.727 5.047 4.320 0.000 0.000 0.323 193 A C -1.206 176.407 177.584 0.048 0.000 1.125 193 A CA -0.774 51.294 52.037 0.051 0.000 0.785 193 A CB 1.076 20.098 19.000 0.036 0.000 1.221 193 A HN 0.834 nan 8.150 nan 0.000 0.463 194 N N 1.470 120.200 118.700 0.050 0.000 2.284 194 N HA 0.385 5.125 4.740 0.000 0.000 0.300 194 N C -1.335 174.205 175.510 0.049 0.000 1.047 194 N CA -0.621 52.457 53.050 0.047 0.000 0.821 194 N CB 2.333 40.849 38.487 0.049 0.000 1.337 194 N HN 0.516 nan 8.380 nan 0.000 0.482 195 L N 2.000 123.253 121.223 0.049 0.000 2.367 195 L HA 0.320 4.661 4.340 0.000 0.000 0.275 195 L C 0.732 177.640 176.870 0.063 0.000 1.129 195 L CA 0.413 55.294 54.840 0.068 0.000 0.839 195 L CB 0.279 42.385 42.059 0.078 0.000 1.133 195 L HN 0.638 nan 8.230 nan 0.000 0.453 196 I N 1.680 122.290 120.570 0.067 0.000 3.718 196 I HA 0.171 4.341 4.170 0.000 0.000 0.297 196 I C 0.170 176.325 176.117 0.063 0.000 1.220 196 I CA 0.460 61.791 61.300 0.052 0.000 1.381 196 I CB 0.226 38.247 38.000 0.035 0.000 1.238 196 I HN 0.739 nan 8.210 nan 0.000 0.448 197 S N -0.861 114.888 115.700 0.082 0.000 2.595 197 S HA 0.594 5.064 4.470 0.000 0.000 0.270 197 S C -1.100 173.586 174.600 0.143 0.000 1.145 197 S CA -0.729 57.533 58.200 0.103 0.000 0.825 197 S CB 2.387 65.621 63.200 0.056 0.000 1.107 197 S HN 0.009 nan 8.310 nan 0.000 0.461 206 K N 0.200 120.594 120.400 -0.010 0.000 2.274 206 K HA 0.722 5.042 4.320 0.000 0.000 0.262 206 K C -1.551 175.078 176.600 0.048 0.000 0.961 206 K CA -0.263 56.027 56.287 0.005 0.000 0.833 206 K CB 1.487 33.982 32.500 -0.008 0.000 1.102 206 K HN 0.480 nan 8.250 nan 0.000 0.436 207 L N 0.985 122.244 121.223 0.060 0.000 2.350 207 L HA 0.478 4.818 4.340 0.000 0.000 0.260 207 L C -0.202 176.697 176.870 0.049 0.000 1.015 207 L CA -0.610 54.276 54.840 0.078 0.000 0.821 207 L CB 2.134 44.275 42.059 0.136 0.000 1.370 207 L HN 0.662 nan 8.230 nan 0.000 0.416 208 S N -0.660 115.065 115.700 0.041 0.000 2.704 208 S HA 1.003 5.473 4.470 0.000 0.000 0.305 208 S C -0.351 174.266 174.600 0.029 0.000 1.107 208 S CA -0.303 57.910 58.200 0.022 0.000 0.993 208 S CB 2.008 65.215 63.200 0.012 0.000 1.110 208 S HN 0.972 nan 8.310 nan 0.000 0.534 209 G N -0.481 108.322 108.800 0.006 0.000 2.720 209 G HA2 0.591 4.551 3.960 0.000 0.000 0.295 209 G HA3 0.591 4.551 3.960 0.000 0.000 0.295 209 G C -1.833 173.040 174.900 -0.045 0.000 1.437 209 G CA -0.670 44.432 45.100 0.005 0.000 0.886 209 G HN 1.075 nan 8.290 nan 0.000 0.509 210 V N -0.289 119.595 119.914 -0.049 0.000 2.760 210 V HA 0.885 5.005 4.120 0.000 0.000 0.309 210 V C 0.446 176.405 176.094 -0.225 0.000 1.077 210 V CA -0.364 61.827 62.300 -0.182 0.000 0.910 210 V CB 1.964 33.662 31.823 -0.208 0.000 1.008 210 V HN 1.253 nan 8.190 nan 0.000 0.424 211 G N 1.973 110.572 108.800 -0.334 0.000 2.461 211 G HA2 0.725 4.685 3.960 0.000 0.000 0.323 211 G HA3 0.725 4.685 3.960 0.000 0.000 0.323 211 G C -1.817 172.838 174.900 -0.408 0.000 1.229 211 G CA -0.411 44.552 45.100 -0.228 0.000 0.941 211 G HN 0.472 nan 8.290 nan 0.000 0.477 212 Y N 0.222 120.547 120.300 0.042 0.000 2.499 212 Y HA 0.625 5.175 4.550 0.000 0.000 0.347 212 Y C -0.052 175.878 175.900 0.050 0.000 0.987 212 Y CA -1.006 57.119 58.100 0.042 0.000 1.044 212 Y CB 2.815 41.294 38.460 0.033 0.000 1.245 212 Y HN 0.374 nan 8.280 nan 0.000 0.461 213 V N 2.520 122.558 119.914 0.206 0.000 2.709 213 V HA 0.290 4.410 4.120 0.000 0.000 0.308 213 V C -0.489 175.684 176.094 0.131 0.000 1.062 213 V CA -1.510 60.879 62.300 0.148 0.000 0.901 213 V CB 1.729 33.621 31.823 0.115 0.000 1.003 213 V HN 0.951 nan 8.190 nan 0.000 0.425 214 N N 3.413 122.172 118.700 0.097 0.000 2.716 214 N HA -0.229 4.511 4.740 0.000 0.000 0.250 214 N C 1.172 176.726 175.510 0.074 0.000 1.033 214 N CA 1.362 54.454 53.050 0.070 0.000 0.727 214 N CB -0.989 37.534 38.487 0.061 0.000 0.950 214 N HN 1.638 nan 8.380 nan 0.000 0.541 215 G N -1.302 107.547 108.800 0.081 0.000 2.168 215 G HA2 -0.358 3.602 3.960 0.000 0.000 0.263 215 G HA3 -0.358 3.602 3.960 0.000 0.000 0.263 215 G C -0.045 174.958 174.900 0.173 0.000 0.977 215 G CA 1.057 46.186 45.100 0.049 0.000 0.659 215 G HN 0.550 nan 8.290 nan 0.000 0.533 216 K N 0.014 120.556 120.400 0.237 0.000 2.316 216 K HA 0.571 4.891 4.320 0.000 0.000 0.251 216 K C 0.092 176.813 176.600 0.202 0.000 0.934 216 K CA -0.993 55.425 56.287 0.217 0.000 0.802 216 K CB 2.924 35.495 32.500 0.118 0.000 1.171 216 K HN 0.007 nan 8.250 nan 0.000 0.426 217 V N 3.287 123.256 119.914 0.092 0.000 2.485 217 V HA -0.051 4.069 4.120 0.000 0.000 0.287 217 V C 1.346 177.404 176.094 -0.060 0.000 1.022 217 V CA 0.133 62.347 62.300 -0.143 0.000 1.067 217 V CB 0.658 32.384 31.823 -0.162 0.000 0.967 217 V HN 0.749 nan 8.190 nan 0.000 0.479 218 V N 3.256 123.125 119.914 -0.075 0.000 3.431 218 V HA 0.493 4.613 4.120 0.000 0.000 0.253 218 V C 0.507 176.615 176.094 0.024 0.000 1.184 218 V CA 0.530 62.843 62.300 0.021 0.000 1.104 218 V CB 0.159 32.028 31.823 0.075 0.000 0.799 218 V HN 0.641 nan 8.190 nan 0.000 0.462 219 I N 0.401 120.912 120.570 -0.098 0.000 2.775 219 I HA 0.522 4.692 4.170 0.000 0.000 0.295 219 I C -1.915 174.053 176.117 -0.247 0.000 1.287 219 I CA -0.486 60.703 61.300 -0.186 0.000 1.029 219 I CB 2.200 40.090 38.000 -0.184 0.000 1.282 219 I HN 0.108 nan 8.210 nan 0.000 0.426 220 N N 7.330 125.863 118.700 -0.278 0.000 2.269 220 N HA 0.639 5.379 4.740 0.000 0.000 0.304 220 N C -1.556 173.803 175.510 -0.251 0.000 1.072 220 N CA -0.410 52.505 53.050 -0.225 0.000 0.802 220 N CB 2.522 40.910 38.487 -0.166 0.000 1.348 220 N HN 0.474 nan 8.380 nan 0.000 0.484 221 I N 1.835 122.302 120.570 -0.172 0.000 2.497 221 I HA 0.070 4.240 4.170 0.000 0.000 0.284 221 I C 1.358 177.425 176.117 -0.083 0.000 1.060 221 I CA -0.337 60.876 61.300 -0.144 0.000 1.071 221 I CB 1.838 39.777 38.000 -0.101 0.000 1.216 221 I HN 0.530 nan 8.210 nan 0.000 0.442 222 S N 3.145 118.797 115.700 -0.080 0.000 2.406 222 S HA 0.018 4.488 4.470 0.000 0.000 0.228 222 S C 0.612 175.192 174.600 -0.033 0.000 1.020 222 S CA 0.593 58.763 58.200 -0.050 0.000 0.965 222 S CB 0.164 63.335 63.200 -0.049 0.000 0.798 222 S HN 0.744 nan 8.310 nan 0.000 0.488 223 E N -0.054 120.123 120.200 -0.038 0.000 2.343 223 E HA 0.424 4.774 4.350 0.000 0.000 0.288 223 E C -1.805 174.776 176.600 -0.032 0.000 0.907 223 E CA -0.337 56.046 56.400 -0.030 0.000 0.792 223 E CB 1.321 31.000 29.700 -0.034 0.000 1.275 223 E HN 0.317 nan 8.360 nan 0.000 0.402 224 M N 2.486 122.062 119.600 -0.041 0.000 2.311 224 M HA 0.386 4.866 4.480 0.000 0.000 0.325 224 M C -0.691 175.410 176.300 -0.331 0.000 1.061 224 M CA -0.554 54.673 55.300 -0.122 0.000 0.957 224 M CB 2.265 34.781 32.600 -0.140 0.000 1.646 224 M HN 0.290 nan 8.290 nan 0.000 0.434 225 T N 3.199 117.521 114.554 -0.386 0.000 2.797 225 T HA 0.716 5.066 4.350 0.000 0.000 0.279 225 T C -1.058 173.341 174.700 -0.501 0.000 0.991 225 T CA -0.320 61.586 62.100 -0.323 0.000 0.979 225 T CB 0.684 69.478 68.868 -0.124 0.000 0.943 225 T HN 0.281 nan 8.240 nan 0.000 0.444 226 F N 1.424 121.373 119.950 -0.002 0.000 2.546 226 F HA 0.852 5.379 4.527 0.000 0.000 0.320 226 F C 0.387 176.179 175.800 -0.013 0.000 1.076 226 F CA -0.752 57.255 58.000 0.012 0.000 0.928 226 F CB 1.905 40.892 39.000 -0.022 0.000 1.189 226 F HN 0.762 nan 8.300 nan 0.000 0.465 227 A N 0.000 122.970 122.820 0.250 0.000 2.254 227 A HA 0.000 4.320 4.320 0.000 0.000 0.244 227 A CA 0.000 52.126 52.037 0.149 0.000 0.836 227 A CB 0.000 19.042 19.000 0.069 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486