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 2jhh_1_F DATA FIRST_RESID 81 DATA SEQUENCE ScATGPRNcK DLLDRGYFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRMDGSVDFY RDWAAYKQGF GSQLGEFWLG NDNIHALTAQ GSSELRTDLV DATA SEQUENCE DFEGNHQFAK YKSFKVADEA EKYKLVLGAF VGGSAGNSLT GHNNNFFSTK DATA SEQUENCE DQDNDVSSSN cAEKFQGAWW YADcHASNLN GLYLMGPHES YANGINWXXX DATA SEQUENCE XXXXXSYKVS EMKVRPA 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.167 174.600 -0.722 0.000 1.055 81 S CA 0.000 58.062 58.200 -0.230 0.000 1.107 81 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 82 c N 1.362 119.501 118.600 -0.768 0.000 2.425 82 c HA 0.259 4.834 4.570 0.009 0.000 0.277 82 c C 3.068 176.875 174.090 -0.471 0.000 1.280 82 c CA 1.820 57.605 56.329 -0.907 0.000 1.744 82 c CB -2.065 40.231 42.510 -0.356 0.000 1.989 82 c HN 0.988 nan 8.230 nan 0.000 0.491 83 A N 0.202 122.850 122.820 -0.286 0.000 1.933 83 A HA -0.140 4.185 4.320 0.009 0.000 0.218 83 A C 2.304 179.794 177.584 -0.156 0.000 1.175 83 A CA 2.607 54.542 52.037 -0.169 0.000 0.628 83 A CB -1.001 17.931 19.000 -0.113 0.000 0.814 83 A HN 0.785 nan 8.150 nan 0.000 0.444 84 T N -3.639 110.806 114.554 -0.182 0.000 3.022 84 T HA 0.393 4.748 4.350 0.009 0.000 0.250 84 T C 1.013 175.650 174.700 -0.105 0.000 1.060 84 T CA 0.467 62.497 62.100 -0.116 0.000 1.013 84 T CB -0.113 68.709 68.868 -0.077 0.000 0.982 84 T HN 0.450 nan 8.240 nan 0.000 0.508 85 G N 3.070 111.747 108.800 -0.204 0.000 2.572 85 G HA2 0.555 4.520 3.960 0.009 0.000 0.261 85 G HA3 0.555 4.520 3.960 0.009 0.000 0.261 85 G C -2.578 172.354 174.900 0.054 0.000 1.197 85 G CA -1.382 43.691 45.100 -0.045 0.000 0.870 85 G HN 0.216 nan 8.290 nan 0.000 0.548 86 P HA 0.282 nan 4.420 nan 0.000 0.277 86 P C -0.017 177.341 177.300 0.097 0.000 1.240 86 P CA -0.460 62.678 63.100 0.064 0.000 0.798 86 P CB 1.965 33.664 31.700 -0.002 0.000 0.979 87 R N 1.029 121.551 120.500 0.037 0.000 2.237 87 R HA 0.116 4.461 4.340 0.009 0.000 0.195 87 R C 0.462 176.763 176.300 0.002 0.000 0.956 87 R CA 0.534 56.655 56.100 0.035 0.000 1.029 87 R CB -0.130 30.177 30.300 0.011 0.000 0.972 87 R HN 0.671 nan 8.270 nan 0.000 0.493 88 N N -2.985 115.701 118.700 -0.023 0.000 3.339 88 N HA 0.020 4.765 4.740 0.009 0.000 0.275 88 N C -0.167 175.301 175.510 -0.069 0.000 1.514 88 N CA -0.744 52.281 53.050 -0.040 0.000 0.879 88 N CB 0.085 38.550 38.487 -0.037 0.000 1.557 88 N HN -0.222 nan 8.380 nan 0.000 0.524 89 c N -0.961 117.597 118.600 -0.070 0.000 2.448 89 c HA 0.119 4.694 4.570 0.009 0.000 0.280 89 c C 2.268 176.288 174.090 -0.117 0.000 1.398 89 c CA 0.958 57.232 56.329 -0.092 0.000 1.774 89 c CB -1.202 41.275 42.510 -0.054 0.000 1.888 89 c HN 0.827 nan 8.230 nan 0.000 0.519 90 K N 1.949 122.275 120.400 -0.123 0.000 2.025 90 K HA -0.106 4.219 4.320 0.009 0.000 0.207 90 K C 1.410 177.942 176.600 -0.114 0.000 1.049 90 K CA 1.813 58.015 56.287 -0.142 0.000 0.933 90 K CB -0.572 31.833 32.500 -0.158 0.000 0.714 90 K HN 0.304 nan 8.250 nan 0.000 0.438 91 D N 0.373 120.718 120.400 -0.091 0.000 2.123 91 D HA -0.167 4.478 4.640 0.009 0.000 0.196 91 D C 1.916 178.174 176.300 -0.069 0.000 0.992 91 D CA 1.260 55.218 54.000 -0.069 0.000 0.833 91 D CB -0.184 40.587 40.800 -0.048 0.000 0.954 91 D HN 0.191 nan 8.370 nan 0.000 0.455 92 L N -0.058 121.104 121.223 -0.102 0.000 2.046 92 L HA -0.172 4.173 4.340 0.009 0.000 0.208 92 L C 2.381 179.223 176.870 -0.047 0.000 1.077 92 L CA 0.522 55.300 54.840 -0.105 0.000 0.747 92 L CB -0.335 41.511 42.059 -0.356 0.000 0.896 92 L HN 0.092 nan 8.230 nan 0.000 0.432 93 L N -0.131 121.006 121.223 -0.143 0.000 2.046 93 L HA -0.231 4.114 4.340 0.009 0.000 0.208 93 L C 2.009 178.710 176.870 -0.282 0.000 1.077 93 L CA 1.870 56.564 54.840 -0.242 0.000 0.747 93 L CB -0.693 41.259 42.059 -0.179 0.000 0.896 93 L HN 0.216 nan 8.230 nan 0.000 0.432 94 D N -0.286 120.016 120.400 -0.163 0.000 2.182 94 D HA -0.169 4.476 4.640 0.009 0.000 0.201 94 D C 2.071 178.293 176.300 -0.131 0.000 0.986 94 D CA 1.162 55.087 54.000 -0.125 0.000 0.847 94 D CB -0.138 40.614 40.800 -0.081 0.000 0.942 94 D HN 0.411 nan 8.370 nan 0.000 0.467 95 R N -0.509 119.921 120.500 -0.116 0.000 2.313 95 R HA 0.222 4.568 4.340 0.009 0.000 0.199 95 R C 1.045 177.183 176.300 -0.270 0.000 0.958 95 R CA 0.528 56.563 56.100 -0.108 0.000 1.047 95 R CB 0.379 30.693 30.300 0.023 0.000 0.955 95 R HN 0.140 nan 8.270 nan 0.000 0.481 96 G N 0.354 108.893 108.800 -0.434 0.000 2.130 96 G HA2 -0.271 3.694 3.960 0.009 0.000 0.216 96 G HA3 -0.271 3.694 3.960 0.009 0.000 0.216 96 G C -0.538 173.875 174.900 -0.811 0.000 0.999 96 G CA -0.590 44.109 45.100 -0.668 0.000 0.686 96 G HN 0.305 nan 8.290 nan 0.000 0.515 97 Y N 0.172 120.125 120.300 -0.578 0.000 2.627 97 Y HA 0.559 5.114 4.550 0.008 0.000 0.347 97 Y C 1.159 176.822 175.900 -0.395 0.000 1.099 97 Y CA -0.840 57.027 58.100 -0.388 0.000 1.408 97 Y CB 0.105 38.316 38.460 -0.415 0.000 1.247 97 Y HN 0.132 nan 8.280 nan 0.000 0.506 98 F N 0.601 120.592 119.950 0.068 0.000 2.746 98 F HA 0.192 4.724 4.527 0.009 0.000 0.297 98 F C 0.448 176.286 175.800 0.063 0.000 1.113 98 F CA -0.045 57.982 58.000 0.044 0.000 1.367 98 F CB 0.195 39.199 39.000 0.007 0.000 1.111 98 F HN 0.174 nan 8.300 nan 0.000 0.590 99 L N -0.097 121.275 121.223 0.248 0.000 2.307 99 L HA 0.355 4.700 4.340 0.009 0.000 0.282 99 L C 0.538 177.512 176.870 0.172 0.000 1.051 99 L CA -0.705 54.247 54.840 0.187 0.000 0.804 99 L CB 1.198 43.361 42.059 0.173 0.000 1.197 99 L HN -0.177 nan 8.230 nan 0.000 0.431 100 S N 1.173 116.936 115.700 0.105 0.000 2.572 100 S HA 0.620 5.095 4.470 0.009 0.000 0.279 100 S C 0.442 175.053 174.600 0.018 0.000 1.341 100 S CA 0.177 58.408 58.200 0.052 0.000 1.043 100 S CB 1.226 64.431 63.200 0.008 0.000 0.887 100 S HN 0.953 nan 8.310 nan 0.000 0.516 101 G N 0.772 109.515 108.800 -0.095 0.000 2.359 101 G HA2 0.236 4.201 3.960 0.009 0.000 0.293 101 G HA3 0.236 4.201 3.960 0.009 0.000 0.293 101 G C -2.189 172.429 174.900 -0.471 0.000 1.300 101 G CA -1.176 43.790 45.100 -0.224 0.000 0.888 101 G HN 0.569 nan 8.290 nan 0.000 0.541 102 W N 0.757 121.818 121.300 -0.399 0.000 2.322 102 W HA 0.704 5.369 4.660 0.009 0.000 0.307 102 W C 0.451 176.597 176.519 -0.621 0.000 1.220 102 W CA 0.233 57.345 57.345 -0.388 0.000 1.210 102 W CB 0.867 30.167 29.460 -0.267 0.000 1.223 102 W HN 0.609 nan 8.180 nan 0.000 0.511 103 H N -0.056 119.031 119.070 0.029 0.000 2.928 103 H HA 0.406 4.967 4.556 0.008 0.000 0.371 103 H C -0.388 174.889 175.328 -0.085 0.000 1.186 103 H CA -1.067 54.932 56.048 -0.081 0.000 1.134 103 H CB 1.534 31.152 29.762 -0.240 0.000 1.824 103 H HN 0.059 nan 8.280 nan 0.000 0.554 104 T N 2.941 117.504 114.554 0.014 0.000 2.794 104 T HA 0.374 4.729 4.350 0.009 0.000 0.296 104 T C 0.155 174.769 174.700 -0.144 0.000 0.949 104 T CA -0.322 61.715 62.100 -0.104 0.000 1.101 104 T CB -0.379 68.401 68.868 -0.147 0.000 0.905 104 T HN 0.394 nan 8.240 nan 0.000 0.516 105 I N -0.218 120.238 120.570 -0.190 0.000 3.133 105 I HA 0.723 4.898 4.170 0.009 0.000 0.311 105 I C -1.386 174.548 176.117 -0.305 0.000 1.072 105 I CA -1.515 59.702 61.300 -0.138 0.000 1.015 105 I CB 1.269 39.234 38.000 -0.057 0.000 1.233 105 I HN 0.414 nan 8.210 nan 0.000 0.473 106 Y N 2.309 122.593 120.300 -0.027 0.000 2.328 106 Y HA 0.645 5.200 4.550 0.007 0.000 0.336 106 Y C -0.178 175.709 175.900 -0.022 0.000 0.960 106 Y CA -0.596 57.492 58.100 -0.020 0.000 1.134 106 Y CB 1.538 39.986 38.460 -0.019 0.000 1.166 106 Y HN 0.415 nan 8.280 nan 0.000 0.464 107 L N 5.199 126.470 121.223 0.080 0.000 2.476 107 L HA 0.183 4.528 4.340 0.009 0.000 0.255 107 L C -1.316 175.590 176.870 0.059 0.000 1.218 107 L CA -1.636 53.230 54.840 0.043 0.000 0.819 107 L CB 0.445 42.514 42.059 0.015 0.000 1.119 107 L HN 0.451 nan 8.230 nan 0.000 0.485 108 P HA -0.141 nan 4.420 nan 0.000 0.221 108 P C 0.184 177.502 177.300 0.030 0.000 1.145 108 P CA 0.980 64.091 63.100 0.019 0.000 0.795 108 P CB -0.020 31.677 31.700 -0.006 0.000 0.775 109 D N -2.428 117.996 120.400 0.041 0.000 2.395 109 D HA 0.036 4.681 4.640 0.009 0.000 0.226 109 D C 0.148 176.485 176.300 0.062 0.000 1.146 109 D CA -0.796 53.231 54.000 0.044 0.000 0.830 109 D CB -1.425 39.401 40.800 0.044 0.000 0.958 109 D HN 0.039 nan 8.370 nan 0.000 0.501 110 c N -0.128 118.526 118.600 0.089 0.000 4.378 110 c HA -0.220 4.355 4.570 0.009 0.000 0.279 110 c C 0.911 175.122 174.090 0.202 0.000 1.481 110 c CA 0.129 56.554 56.329 0.161 0.000 1.849 110 c CB -2.827 39.741 42.510 0.095 0.000 1.542 110 c HN 0.619 nan 8.230 nan 0.000 0.743 111 R N 2.236 122.800 120.500 0.107 0.000 2.421 111 R HA 0.262 4.607 4.340 0.009 0.000 0.305 111 R C -1.986 174.301 176.300 -0.021 0.000 1.039 111 R CA -0.504 55.627 56.100 0.051 0.000 1.003 111 R CB 0.648 30.962 30.300 0.025 0.000 0.959 111 R HN 0.334 nan 8.270 nan 0.000 0.427 112 P HA 0.096 nan 4.420 nan 0.000 0.279 112 P C -1.375 175.792 177.300 -0.222 0.000 1.239 112 P CA -0.350 62.523 63.100 -0.378 0.000 0.789 112 P CB 1.172 32.634 31.700 -0.397 0.000 0.933 113 L N 2.681 123.764 121.223 -0.233 0.000 2.464 113 L HA 0.423 4.768 4.340 0.009 0.000 0.266 113 L C -0.630 176.177 176.870 -0.104 0.000 0.965 113 L CA -0.120 54.643 54.840 -0.128 0.000 0.833 113 L CB 2.033 44.041 42.059 -0.084 0.000 1.296 113 L HN 0.219 nan 8.230 nan 0.000 0.405 114 T N 4.603 119.122 114.554 -0.058 0.000 2.761 114 T HA 0.593 4.948 4.350 0.009 0.000 0.296 114 T C -0.184 174.616 174.700 0.167 0.000 0.934 114 T CA -0.152 61.963 62.100 0.026 0.000 1.091 114 T CB 0.601 69.461 68.868 -0.014 0.000 0.896 114 T HN 0.598 nan 8.240 nan 0.000 0.515 115 V N 1.914 121.922 119.914 0.156 0.000 3.001 115 V HA 0.777 4.902 4.120 0.009 0.000 0.314 115 V C -0.745 175.133 176.094 -0.359 0.000 1.099 115 V CA -1.479 60.826 62.300 0.010 0.000 0.989 115 V CB 1.849 33.642 31.823 -0.050 0.000 1.040 115 V HN 0.610 nan 8.190 nan 0.000 0.434 116 L N 3.330 123.988 121.223 -0.941 0.000 2.260 116 L HA 0.640 4.985 4.340 0.009 0.000 0.289 116 L C -0.130 176.457 176.870 -0.471 0.000 1.057 116 L CA 0.183 54.292 54.840 -1.219 0.000 0.811 116 L CB 0.098 41.245 42.059 -1.521 0.000 1.184 116 L HN 0.955 nan 8.230 nan 0.000 0.429 117 c N 3.728 122.147 118.600 -0.302 0.000 2.330 117 c HA 0.388 4.963 4.570 0.009 0.000 0.344 117 c C 0.097 174.150 174.090 -0.061 0.000 1.273 117 c CA -0.762 55.511 56.329 -0.093 0.000 1.879 117 c CB 0.619 43.136 42.510 0.013 0.000 2.376 117 c HN 0.730 nan 8.230 nan 0.000 0.534 118 D N 3.353 123.767 120.400 0.024 0.000 2.412 118 D HA 0.282 4.927 4.640 0.009 0.000 0.224 118 D C 0.429 176.809 176.300 0.134 0.000 1.093 118 D CA -0.315 53.722 54.000 0.061 0.000 0.850 118 D CB 0.731 41.562 40.800 0.052 0.000 1.046 118 D HN 0.340 nan 8.370 nan 0.000 0.507 119 M N 2.233 121.888 119.600 0.091 0.000 2.428 119 M HA 0.091 4.576 4.480 0.009 0.000 0.239 119 M C 0.679 177.046 176.300 0.112 0.000 1.121 119 M CA 0.059 55.418 55.300 0.099 0.000 1.019 119 M CB 0.089 32.748 32.600 0.098 0.000 1.485 119 M HN 0.296 nan 8.290 nan 0.000 0.484 120 D N 0.306 120.761 120.400 0.091 0.000 2.615 120 D HA 0.060 4.705 4.640 0.009 0.000 0.259 120 D C -0.030 176.296 176.300 0.044 0.000 0.999 120 D CA 0.837 54.869 54.000 0.053 0.000 0.938 120 D CB 0.567 41.373 40.800 0.009 0.000 1.121 120 D HN 0.077 nan 8.370 nan 0.000 0.487 121 T N 1.685 116.259 114.554 0.033 0.000 2.888 121 T HA 0.058 4.413 4.350 0.009 0.000 0.301 121 T C -0.103 174.681 174.700 0.139 0.000 1.001 121 T CA 0.155 62.233 62.100 -0.037 0.000 1.147 121 T CB 0.619 69.364 68.868 -0.205 0.000 0.931 121 T HN 0.129 nan 8.240 nan 0.000 0.541 122 D N 1.904 122.330 120.400 0.043 0.000 2.697 122 D HA -0.203 4.442 4.640 0.009 0.000 0.235 122 D C 1.233 177.675 176.300 0.237 0.000 1.167 122 D CA 1.975 56.052 54.000 0.128 0.000 0.656 122 D CB -1.322 39.564 40.800 0.143 0.000 1.025 122 D HN 1.129 nan 8.370 nan 0.000 0.419 123 G N -1.361 107.509 108.800 0.117 0.000 2.253 123 G HA2 0.065 4.030 3.960 0.009 0.000 0.251 123 G HA3 0.065 4.030 3.960 0.009 0.000 0.251 123 G C 1.422 176.346 174.900 0.041 0.000 0.998 123 G CA 0.722 45.856 45.100 0.056 0.000 0.621 123 G HN 1.865 nan 8.290 nan 0.000 0.524 124 G N -1.111 107.761 108.800 0.119 0.000 2.828 124 G HA2 0.460 4.425 3.960 0.009 0.000 0.463 124 G HA3 0.460 4.425 3.960 0.009 0.000 0.463 124 G C 1.464 176.263 174.900 -0.168 0.000 1.394 124 G CA 1.259 46.410 45.100 0.084 0.000 0.862 124 G HN 2.568 nan 8.290 nan 0.000 0.540 125 G N -2.310 106.420 108.800 -0.117 0.000 2.136 125 G HA2 -0.134 3.831 3.960 0.009 0.000 0.242 125 G HA3 -0.134 3.831 3.960 0.009 0.000 0.242 125 G C 0.311 175.053 174.900 -0.264 0.000 0.989 125 G CA 0.937 45.908 45.100 -0.216 0.000 0.682 125 G HN 1.556 nan 8.290 nan 0.000 0.522 126 W N 0.635 121.903 121.300 -0.053 0.000 2.351 126 W HA 0.593 5.258 4.660 0.007 0.000 0.311 126 W C 0.577 177.059 176.519 -0.062 0.000 1.168 126 W CA -0.429 56.884 57.345 -0.052 0.000 1.200 126 W CB 1.127 30.547 29.460 -0.067 0.000 1.221 126 W HN 0.040 nan 8.180 nan 0.000 0.519 127 T N 3.169 117.841 114.554 0.197 0.000 2.733 127 T HA 0.308 4.664 4.350 0.009 0.000 0.294 127 T C -0.206 174.576 174.700 0.137 0.000 0.956 127 T CA -0.602 61.561 62.100 0.106 0.000 0.987 127 T CB 0.474 69.390 68.868 0.079 0.000 0.920 127 T HN 0.085 nan 8.240 nan 0.000 0.470 128 V N 5.850 125.788 119.914 0.039 0.000 2.432 128 V HA 0.238 4.363 4.120 0.009 0.000 0.271 128 V C 0.607 176.776 176.094 0.125 0.000 1.046 128 V CA -0.296 61.999 62.300 -0.010 0.000 0.945 128 V CB -0.017 31.778 31.823 -0.047 0.000 0.992 128 V HN 0.972 nan 8.190 nan 0.000 0.471 129 F N 1.516 121.456 119.950 -0.016 0.000 2.706 129 F HA 0.494 5.027 4.527 0.010 0.000 0.308 129 F C 0.493 176.144 175.800 -0.248 0.000 1.095 129 F CA -0.131 57.824 58.000 -0.076 0.000 1.244 129 F CB 0.364 39.226 39.000 -0.230 0.000 1.063 129 F HN 0.430 nan 8.300 nan 0.000 0.582 130 Q N 1.934 121.388 119.800 -0.576 0.000 2.345 130 Q HA 0.477 4.822 4.340 0.009 0.000 0.275 130 Q C -1.683 173.944 176.000 -0.622 0.000 1.063 130 Q CA -0.614 54.918 55.803 -0.452 0.000 0.819 130 Q CB 3.006 31.742 28.738 -0.004 0.000 1.356 130 Q HN 0.548 nan 8.270 nan 0.000 0.418 131 R N 2.728 122.795 120.500 -0.721 0.000 2.522 131 R HA 0.548 4.893 4.340 0.009 0.000 0.283 131 R C -1.434 174.733 176.300 -0.221 0.000 1.074 131 R CA -0.300 55.518 56.100 -0.471 0.000 0.925 131 R CB 1.489 31.492 30.300 -0.495 0.000 1.205 131 R HN 0.637 nan 8.270 nan 0.000 0.436 132 R N 4.131 124.545 120.500 -0.143 0.000 2.744 132 R HA 0.459 4.805 4.340 0.009 0.000 0.279 132 R C -0.327 175.949 176.300 -0.039 0.000 0.977 132 R CA -0.848 55.193 56.100 -0.100 0.000 0.906 132 R CB 1.937 32.145 30.300 -0.154 0.000 1.197 132 R HN 0.688 nan 8.270 nan 0.000 0.463 133 M N -1.377 118.187 119.600 -0.060 0.000 2.477 133 M HA 0.240 4.725 4.480 0.009 0.000 0.457 133 M C -0.541 175.713 176.300 -0.076 0.000 1.097 133 M CA -0.068 55.218 55.300 -0.024 0.000 1.005 133 M CB 0.174 32.767 32.600 -0.011 0.000 2.114 133 M HN 0.530 nan 8.290 nan 0.000 0.710 134 D N -1.248 118.944 120.400 -0.347 0.000 2.424 134 D HA 0.326 4.971 4.640 0.009 0.000 0.428 134 D C 1.192 177.034 176.300 -0.763 0.000 1.148 134 D CA 0.542 54.311 54.000 -0.385 0.000 0.986 134 D CB -0.441 40.294 40.800 -0.108 0.000 1.461 134 D HN 0.618 nan 8.370 nan 0.000 0.447 135 G N 0.776 108.874 108.800 -1.171 0.000 2.153 135 G HA2 -0.340 3.625 3.960 0.009 0.000 0.252 135 G HA3 -0.340 3.625 3.960 0.009 0.000 0.252 135 G C 1.168 175.963 174.900 -0.175 0.000 0.994 135 G CA 1.138 45.796 45.100 -0.737 0.000 0.698 135 G HN 0.941 nan 8.290 nan 0.000 0.521 136 S N -1.890 113.744 115.700 -0.110 0.000 2.428 136 S HA 0.333 4.808 4.470 0.009 0.000 0.230 136 S C 0.986 175.639 174.600 0.088 0.000 1.014 136 S CA 0.998 59.204 58.200 0.010 0.000 0.957 136 S CB 0.470 63.681 63.200 0.018 0.000 0.784 136 S HN 0.870 nan 8.310 nan 0.000 0.499 137 V N 2.923 122.937 119.914 0.167 0.000 2.427 137 V HA 0.370 4.495 4.120 0.009 0.000 0.286 137 V C -0.394 175.925 176.094 0.374 0.000 1.034 137 V CA -0.912 61.553 62.300 0.274 0.000 0.893 137 V CB 1.437 33.494 31.823 0.390 0.000 0.982 137 V HN 0.303 nan 8.190 nan 0.000 0.452 138 D N 2.937 123.481 120.400 0.239 0.000 2.343 138 D HA 0.157 4.802 4.640 0.009 0.000 0.255 138 D C 0.128 176.566 176.300 0.231 0.000 1.187 138 D CA 0.142 54.280 54.000 0.230 0.000 0.875 138 D CB 0.701 41.559 40.800 0.096 0.000 1.136 138 D HN 0.360 nan 8.370 nan 0.000 0.469 139 F N 2.716 122.781 119.950 0.192 0.000 2.727 139 F HA 0.123 4.654 4.527 0.008 0.000 0.302 139 F C 0.333 176.316 175.800 0.306 0.000 1.097 139 F CA -0.402 57.765 58.000 0.279 0.000 1.330 139 F CB -0.167 39.084 39.000 0.418 0.000 1.084 139 F HN 0.409 nan 8.300 nan 0.000 0.578 140 Y N 3.204 123.629 120.300 0.208 0.000 2.636 140 Y HA 0.388 4.943 4.550 0.008 0.000 0.334 140 Y C 0.245 176.184 175.900 0.065 0.000 1.286 140 Y CA -0.827 57.370 58.100 0.161 0.000 1.688 140 Y CB -0.747 37.787 38.460 0.123 0.000 1.662 140 Y HN -0.084 nan 8.280 nan 0.000 0.465 141 R N 1.646 122.130 120.500 -0.026 0.000 2.919 141 R HA 0.306 4.651 4.340 0.009 0.000 0.260 141 R C -0.513 175.786 176.300 -0.000 0.000 1.067 141 R CA -1.014 54.977 56.100 -0.182 0.000 1.003 141 R CB 1.175 31.135 30.300 -0.566 0.000 1.192 141 R HN 0.482 nan 8.270 nan 0.000 0.488 142 D N -0.702 119.688 120.400 -0.017 0.000 2.433 142 D HA -0.064 4.582 4.640 0.009 0.000 0.255 142 D C 0.811 177.283 176.300 0.287 0.000 1.226 142 D CA -0.594 53.468 54.000 0.103 0.000 1.015 142 D CB 0.449 41.283 40.800 0.057 0.000 1.091 142 D HN 0.530 nan 8.370 nan 0.000 0.527 143 W N 0.377 121.760 121.300 0.138 0.000 2.335 143 W HA -0.255 4.409 4.660 0.006 0.000 0.311 143 W C 1.814 178.466 176.519 0.221 0.000 1.213 143 W CA 2.287 59.759 57.345 0.212 0.000 1.274 143 W CB -0.433 29.122 29.460 0.157 0.000 1.148 143 W HN 0.533 nan 8.180 nan 0.000 0.498 144 A N 0.910 123.925 122.820 0.326 0.000 1.883 144 A HA -0.148 4.177 4.320 0.009 0.000 0.217 144 A C 2.171 179.820 177.584 0.109 0.000 1.186 144 A CA 2.967 55.123 52.037 0.198 0.000 0.624 144 A CB -1.373 17.725 19.000 0.164 0.000 0.822 144 A HN 0.333 nan 8.150 nan 0.000 0.444 145 A N -1.668 121.204 122.820 0.086 0.000 1.877 145 A HA -0.092 4.233 4.320 0.009 0.000 0.216 145 A C 2.104 179.764 177.584 0.127 0.000 1.186 145 A CA 1.577 53.635 52.037 0.035 0.000 0.620 145 A CB -0.817 18.066 19.000 -0.195 0.000 0.822 145 A HN 0.592 nan 8.150 nan 0.000 0.443 146 Y N -0.022 120.332 120.300 0.090 0.000 2.293 146 Y HA -0.152 4.403 4.550 0.008 0.000 0.291 146 Y C 2.422 178.260 175.900 -0.104 0.000 1.137 146 Y CA 1.840 59.960 58.100 0.034 0.000 1.202 146 Y CB -0.043 38.336 38.460 -0.134 0.000 0.990 146 Y HN 0.366 nan 8.280 nan 0.000 0.537 147 K N 0.345 120.689 120.400 -0.093 0.000 2.026 147 K HA -0.234 4.091 4.320 0.009 0.000 0.208 147 K C 1.804 178.387 176.600 -0.028 0.000 1.048 147 K CA 1.900 58.092 56.287 -0.159 0.000 0.929 147 K CB -0.103 32.374 32.500 -0.037 0.000 0.713 147 K HN 0.371 nan 8.250 nan 0.000 0.439 148 Q N -0.494 119.333 119.800 0.044 0.000 2.137 148 Q HA 0.111 4.456 4.340 0.009 0.000 0.198 148 Q C 0.365 176.396 176.000 0.051 0.000 0.960 148 Q CA 0.557 56.391 55.803 0.052 0.000 0.847 148 Q CB 0.440 29.217 28.738 0.065 0.000 0.915 148 Q HN 0.521 nan 8.270 nan 0.000 0.448 149 G N 0.715 109.582 108.800 0.112 0.000 2.663 149 G HA2 -0.057 3.908 3.960 0.009 0.000 0.686 149 G HA3 -0.057 3.908 3.960 0.009 0.000 0.686 149 G C -0.805 174.159 174.900 0.107 0.000 1.246 149 G CA -0.406 44.735 45.100 0.068 0.000 0.795 149 G HN 0.292 nan 8.290 nan 0.000 0.627 150 F N -1.051 118.896 119.950 -0.006 0.000 2.713 150 F HA 0.917 5.450 4.527 0.009 0.000 0.311 150 F C 0.731 176.522 175.800 -0.015 0.000 1.141 150 F CA 0.004 57.960 58.000 -0.074 0.000 0.939 150 F CB 1.121 40.003 39.000 -0.197 0.000 1.325 150 F HN 2.489 nan 8.300 nan 0.000 0.453 151 G N 0.721 109.651 108.800 0.217 0.000 2.416 151 G HA2 0.377 4.342 3.960 0.009 0.000 0.203 151 G HA3 0.377 4.342 3.960 0.009 0.000 0.203 151 G C -1.219 173.736 174.900 0.091 0.000 1.227 151 G CA -0.357 44.854 45.100 0.185 0.000 1.041 151 G HN 1.787 nan 8.290 nan 0.000 0.546 152 S N -1.111 114.658 115.700 0.115 0.000 2.548 152 S HA 0.571 5.046 4.470 0.009 0.000 0.276 152 S C 0.804 175.348 174.600 -0.093 0.000 1.129 152 S CA 0.492 58.679 58.200 -0.022 0.000 0.931 152 S CB 1.815 65.025 63.200 0.017 0.000 1.068 152 S HN 0.715 nan 8.310 nan 0.000 0.480 153 Q N 2.362 121.884 119.800 -0.463 0.000 2.291 153 Q HA -0.028 4.317 4.340 0.009 0.000 0.206 153 Q C 0.948 176.806 176.000 -0.236 0.000 0.976 153 Q CA 1.211 56.477 55.803 -0.895 0.000 0.875 153 Q CB -0.264 27.423 28.738 -1.751 0.000 0.927 153 Q HN 0.658 nan 8.270 nan 0.000 0.450 154 L N -0.916 120.232 121.223 -0.126 0.000 2.554 154 L HA 0.084 4.429 4.340 0.009 0.000 0.226 154 L C 1.081 178.017 176.870 0.109 0.000 1.137 154 L CA 0.852 55.697 54.840 0.009 0.000 0.863 154 L CB 0.124 42.164 42.059 -0.031 0.000 0.985 154 L HN 0.170 nan 8.230 nan 0.000 0.451 155 G N -1.941 106.965 108.800 0.176 0.000 3.159 155 G HA2 0.263 4.228 3.960 0.009 0.000 0.150 155 G HA3 0.263 4.228 3.960 0.009 0.000 0.150 155 G C -0.968 174.125 174.900 0.321 0.000 1.193 155 G CA -0.522 44.700 45.100 0.202 0.000 1.177 155 G HN 0.051 nan 8.290 nan 0.000 0.635 156 E N 0.080 120.443 120.200 0.272 0.000 2.313 156 E HA 0.559 4.914 4.350 0.009 0.000 0.272 156 E C -1.096 175.771 176.600 0.445 0.000 1.038 156 E CA -0.244 56.337 56.400 0.301 0.000 0.863 156 E CB 1.533 31.407 29.700 0.289 0.000 1.060 156 E HN 0.459 nan 8.360 nan 0.000 0.402 157 F N -0.975 119.162 119.950 0.312 0.000 2.741 157 F HA 0.486 5.018 4.527 0.008 0.000 0.311 157 F C -1.931 173.948 175.800 0.131 0.000 1.149 157 F CA -1.277 56.789 58.000 0.109 0.000 0.930 157 F CB 1.167 40.217 39.000 0.083 0.000 1.312 157 F HN 0.506 nan 8.300 nan 0.000 0.450 158 W N 5.007 126.069 121.300 -0.397 0.000 2.538 158 W HA 0.418 5.083 4.660 0.007 0.000 0.322 158 W C -0.417 176.063 176.519 -0.064 0.000 1.028 158 W CA -0.936 56.212 57.345 -0.328 0.000 1.228 158 W CB 2.178 31.080 29.460 -0.929 0.000 1.356 158 W HN 0.842 nan 8.180 nan 0.000 0.452 159 L N 5.325 126.424 121.223 -0.208 0.000 2.201 159 L HA 0.216 4.561 4.340 0.009 0.000 0.212 159 L C 0.813 177.558 176.870 -0.208 0.000 1.105 159 L CA 2.302 57.092 54.840 -0.083 0.000 0.775 159 L CB -0.706 41.362 42.059 0.015 0.000 0.913 159 L HN 0.675 nan 8.230 nan 0.000 0.440 160 G N -1.438 107.109 108.800 -0.422 0.000 2.841 160 G HA2 -0.192 3.773 3.960 0.009 0.000 0.684 160 G HA3 -0.192 3.773 3.960 0.009 0.000 0.684 160 G C 0.049 174.823 174.900 -0.210 0.000 1.273 160 G CA -0.145 44.883 45.100 -0.120 0.000 0.811 160 G HN 0.082 nan 8.290 nan 0.000 0.631 161 N N 0.609 119.170 118.700 -0.232 0.000 2.188 161 N HA -0.069 4.676 4.740 0.009 0.000 0.184 161 N C 1.655 176.912 175.510 -0.422 0.000 1.018 161 N CA 1.460 54.139 53.050 -0.618 0.000 0.858 161 N CB -0.050 37.448 38.487 -1.647 0.000 0.989 161 N HN 0.637 nan 8.380 nan 0.000 0.426 162 D N 0.902 121.187 120.400 -0.193 0.000 2.117 162 D HA -0.083 4.562 4.640 0.009 0.000 0.197 162 D C 1.460 177.791 176.300 0.051 0.000 0.987 162 D CA 0.808 54.857 54.000 0.081 0.000 0.829 162 D CB -0.310 40.554 40.800 0.107 0.000 0.961 162 D HN 0.224 nan 8.370 nan 0.000 0.460 163 N N 0.549 119.226 118.700 -0.037 0.000 2.142 163 N HA -0.069 4.676 4.740 0.009 0.000 0.186 163 N C 2.107 177.566 175.510 -0.085 0.000 1.023 163 N CA 0.441 53.460 53.050 -0.053 0.000 0.852 163 N CB -0.201 38.243 38.487 -0.071 0.000 0.998 163 N HN 0.298 nan 8.380 nan 0.000 0.424 164 I N 0.460 120.938 120.570 -0.154 0.000 2.315 164 I HA -0.228 3.947 4.170 0.009 0.000 0.248 164 I C 2.447 178.504 176.117 -0.099 0.000 1.117 164 I CA 0.892 62.064 61.300 -0.214 0.000 1.404 164 I CB -0.382 37.377 38.000 -0.402 0.000 1.071 164 I HN 0.291 nan 8.210 nan 0.000 0.419 165 H N 1.701 120.719 119.070 -0.087 0.000 2.321 165 H HA -0.172 4.387 4.556 0.006 0.000 0.300 165 H C 2.245 177.564 175.328 -0.014 0.000 1.087 165 H CA 1.747 57.787 56.048 -0.015 0.000 1.319 165 H CB 0.229 30.052 29.762 0.101 0.000 1.379 165 H HN 0.321 nan 8.280 nan 0.000 0.501 166 A N 1.388 124.107 122.820 -0.169 0.000 1.908 166 A HA -0.132 4.193 4.320 0.009 0.000 0.218 166 A C 2.754 180.240 177.584 -0.164 0.000 1.181 166 A CA 1.452 53.375 52.037 -0.190 0.000 0.627 166 A CB -0.892 18.078 19.000 -0.050 0.000 0.818 166 A HN 0.459 nan 8.150 nan 0.000 0.445 167 L N -0.386 120.769 121.223 -0.112 0.000 2.217 167 L HA -0.087 4.258 4.340 0.009 0.000 0.211 167 L C 2.332 179.164 176.870 -0.063 0.000 1.107 167 L CA 1.580 56.380 54.840 -0.067 0.000 0.783 167 L CB -0.289 41.751 42.059 -0.032 0.000 0.919 167 L HN 0.649 nan 8.230 nan 0.000 0.442 168 T N -4.922 109.566 114.554 -0.109 0.000 3.092 168 T HA 0.352 4.707 4.350 0.009 0.000 0.258 168 T C 1.459 176.080 174.700 -0.132 0.000 1.031 168 T CA 0.331 62.382 62.100 -0.082 0.000 0.925 168 T CB 0.562 69.376 68.868 -0.089 0.000 1.036 168 T HN 0.152 nan 8.240 nan 0.000 0.544 169 A N 1.635 124.326 122.820 -0.214 0.000 1.826 169 A HA 0.114 4.440 4.320 0.009 0.000 0.214 169 A C 1.469 178.995 177.584 -0.098 0.000 1.212 169 A CA 0.401 52.312 52.037 -0.211 0.000 0.605 169 A CB -0.559 18.241 19.000 -0.334 0.000 0.861 169 A HN 0.549 nan 8.150 nan 0.000 0.447 170 Q N 0.283 120.034 119.800 -0.082 0.000 2.263 170 Q HA 0.384 4.729 4.340 0.009 0.000 0.270 170 Q C 0.649 176.629 176.000 -0.034 0.000 1.104 170 Q CA 0.562 56.338 55.803 -0.046 0.000 0.909 170 Q CB -0.373 28.341 28.738 -0.039 0.000 1.214 170 Q HN 0.970 nan 8.270 nan 0.000 0.400 171 G N 2.783 111.568 108.800 -0.024 0.000 2.488 171 G HA2 -0.246 3.719 3.960 0.009 0.000 0.237 171 G HA3 -0.246 3.719 3.960 0.009 0.000 0.237 171 G C -0.780 174.114 174.900 -0.009 0.000 1.209 171 G CA -0.175 44.915 45.100 -0.016 0.000 0.929 171 G HN 0.727 nan 8.290 nan 0.000 0.578 172 S N -0.729 114.970 115.700 -0.001 0.000 2.526 172 S HA 0.789 5.264 4.470 0.009 0.000 0.293 172 S C -0.325 174.293 174.600 0.030 0.000 1.092 172 S CA 0.646 58.855 58.200 0.015 0.000 0.980 172 S CB 1.610 64.821 63.200 0.019 0.000 1.048 172 S HN 1.493 nan 8.310 nan 0.000 0.483 173 S N 2.896 118.637 115.700 0.069 0.000 2.521 173 S HA 0.450 4.925 4.470 0.009 0.000 0.295 173 S C -1.014 173.695 174.600 0.182 0.000 1.098 173 S CA -0.926 57.341 58.200 0.112 0.000 0.999 173 S CB 1.526 64.818 63.200 0.153 0.000 1.034 173 S HN 0.798 nan 8.310 nan 0.000 0.483 174 E N 1.010 121.315 120.200 0.175 0.000 2.313 174 E HA 0.428 4.783 4.350 0.009 0.000 0.272 174 E C -0.931 175.875 176.600 0.344 0.000 1.038 174 E CA -0.677 55.877 56.400 0.256 0.000 0.863 174 E CB 1.015 30.858 29.700 0.239 0.000 1.060 174 E HN 0.319 nan 8.360 nan 0.000 0.402 175 L N 2.172 123.580 121.223 0.308 0.000 2.334 175 L HA 0.464 4.809 4.340 0.009 0.000 0.276 175 L C -0.884 176.080 176.870 0.157 0.000 1.014 175 L CA -0.269 54.653 54.840 0.136 0.000 0.815 175 L CB 1.321 43.304 42.059 -0.127 0.000 1.268 175 L HN 0.435 nan 8.230 nan 0.000 0.428 176 R N 2.249 122.692 120.500 -0.096 0.000 2.628 176 R HA 0.653 4.998 4.340 0.009 0.000 0.288 176 R C -1.459 174.651 176.300 -0.315 0.000 0.980 176 R CA -0.437 55.478 56.100 -0.308 0.000 0.891 176 R CB 1.906 31.616 30.300 -0.983 0.000 1.188 176 R HN 0.754 nan 8.270 nan 0.000 0.450 177 T N 2.886 117.304 114.554 -0.227 0.000 2.786 177 T HA 0.315 4.670 4.350 0.009 0.000 0.283 177 T C -1.171 173.307 174.700 -0.371 0.000 0.992 177 T CA -0.688 61.205 62.100 -0.345 0.000 0.954 177 T CB 1.147 69.738 68.868 -0.462 0.000 0.934 177 T HN 0.403 nan 8.240 nan 0.000 0.440 178 D N 3.277 123.456 120.400 -0.367 0.000 2.278 178 D HA 0.537 5.182 4.640 0.009 0.000 0.245 178 D C -0.486 175.599 176.300 -0.357 0.000 1.052 178 D CA -0.311 53.524 54.000 -0.275 0.000 0.834 178 D CB 2.066 42.789 40.800 -0.128 0.000 1.194 178 D HN 0.342 nan 8.370 nan 0.000 0.481 179 L N 1.019 121.971 121.223 -0.452 0.000 2.370 179 L HA 0.638 4.983 4.340 0.009 0.000 0.266 179 L C -0.647 176.070 176.870 -0.255 0.000 1.002 179 L CA -1.133 53.395 54.840 -0.520 0.000 0.818 179 L CB 2.488 43.875 42.059 -1.120 0.000 1.325 179 L HN -0.028 nan 8.230 nan 0.000 0.418 180 V N 0.407 120.272 119.914 -0.082 0.000 2.577 180 V HA 0.290 4.415 4.120 0.009 0.000 0.303 180 V C -0.807 175.372 176.094 0.143 0.000 1.042 180 V CA -0.798 61.533 62.300 0.052 0.000 0.872 180 V CB 1.897 33.724 31.823 0.007 0.000 0.998 180 V HN 0.866 nan 8.190 nan 0.000 0.423 181 D N 2.612 123.120 120.400 0.180 0.000 2.433 181 D HA 0.239 4.884 4.640 0.009 0.000 0.255 181 D C 0.596 176.856 176.300 -0.067 0.000 1.226 181 D CA -0.574 53.447 54.000 0.034 0.000 1.015 181 D CB 0.597 41.371 40.800 -0.044 0.000 1.091 181 D HN 0.279 nan 8.370 nan 0.000 0.527 182 F N -0.975 118.959 119.950 -0.027 0.000 2.699 182 F HA 0.071 4.603 4.527 0.009 0.000 0.298 182 F C 1.787 177.581 175.800 -0.010 0.000 1.154 182 F CA 0.560 58.546 58.000 -0.023 0.000 1.457 182 F CB -0.188 38.770 39.000 -0.071 0.000 1.106 182 F HN 0.377 nan 8.300 nan 0.000 0.585 183 E N -0.775 119.501 120.200 0.128 0.000 2.474 183 E HA 0.202 4.557 4.350 0.009 0.000 0.195 183 E C 1.740 178.379 176.600 0.066 0.000 1.039 183 E CA 0.431 56.883 56.400 0.086 0.000 0.881 183 E CB 0.224 29.963 29.700 0.064 0.000 0.970 183 E HN 0.344 nan 8.360 nan 0.000 0.486 184 G N 2.306 111.139 108.800 0.055 0.000 2.176 184 G HA2 -0.287 3.678 3.960 0.009 0.000 0.253 184 G HA3 -0.287 3.678 3.960 0.009 0.000 0.253 184 G C 0.084 175.025 174.900 0.068 0.000 0.979 184 G CA 0.134 45.263 45.100 0.049 0.000 0.641 184 G HN 0.277 nan 8.290 nan 0.000 0.530 185 N N 0.973 119.720 118.700 0.078 0.000 2.411 185 N HA 0.289 5.034 4.740 0.009 0.000 0.259 185 N C 0.197 175.784 175.510 0.128 0.000 1.103 185 N CA -0.337 52.772 53.050 0.098 0.000 0.954 185 N CB 0.078 38.615 38.487 0.083 0.000 1.085 185 N HN 0.392 nan 8.380 nan 0.000 0.485 186 H N 3.686 122.785 119.070 0.048 0.000 2.646 186 H HA 0.221 4.782 4.556 0.008 0.000 0.325 186 H C -0.838 174.536 175.328 0.075 0.000 1.075 186 H CA 0.232 56.301 56.048 0.035 0.000 1.421 186 H CB 0.727 30.492 29.762 0.005 0.000 1.461 186 H HN 0.589 nan 8.280 nan 0.000 0.525 187 Q N 3.775 123.208 119.800 -0.612 0.000 2.528 187 Q HA 0.414 4.760 4.340 0.009 0.000 0.289 187 Q C -1.247 174.407 176.000 -0.576 0.000 1.091 187 Q CA -1.064 54.462 55.803 -0.462 0.000 0.797 187 Q CB 3.007 31.627 28.738 -0.197 0.000 1.466 187 Q HN 0.608 nan 8.270 nan 0.000 0.436 188 F N -1.851 117.811 119.950 -0.480 0.000 2.713 188 F HA 0.887 5.418 4.527 0.007 0.000 0.311 188 F C -2.060 173.614 175.800 -0.210 0.000 1.141 188 F CA -1.103 56.658 58.000 -0.399 0.000 0.939 188 F CB 1.086 39.911 39.000 -0.292 0.000 1.325 188 F HN 0.579 nan 8.300 nan 0.000 0.453 189 A N 1.903 124.681 122.820 -0.071 0.000 2.488 189 A HA 0.774 5.099 4.320 0.009 0.000 0.298 189 A C -1.640 175.980 177.584 0.060 0.000 1.044 189 A CA -0.998 51.054 52.037 0.026 0.000 0.693 189 A CB 1.774 21.000 19.000 0.376 0.000 1.272 189 A HN 0.750 nan 8.150 nan 0.000 0.402 190 K N 1.042 121.339 120.400 -0.171 0.000 2.259 190 K HA 0.631 4.956 4.320 0.009 0.000 0.252 190 K C -1.880 174.492 176.600 -0.381 0.000 0.936 190 K CA -0.372 55.843 56.287 -0.121 0.000 0.810 190 K CB 2.079 34.559 32.500 -0.032 0.000 1.143 190 K HN 0.644 nan 8.250 nan 0.000 0.427 191 Y N 0.958 121.323 120.300 0.108 0.000 2.425 191 Y HA 0.175 4.728 4.550 0.005 0.000 0.344 191 Y C 1.236 177.216 175.900 0.133 0.000 0.969 191 Y CA -0.838 57.346 58.100 0.139 0.000 1.052 191 Y CB 2.004 40.582 38.460 0.196 0.000 1.215 191 Y HN 0.571 nan 8.280 nan 0.000 0.451 192 K N 1.208 121.750 120.400 0.238 0.000 2.057 192 K HA -0.055 4.270 4.320 0.009 0.000 0.207 192 K C -0.001 176.702 176.600 0.172 0.000 1.049 192 K CA 1.638 58.021 56.287 0.159 0.000 0.931 192 K CB 0.053 32.622 32.500 0.115 0.000 0.714 192 K HN 0.645 nan 8.250 nan 0.000 0.440 193 S N -1.118 114.703 115.700 0.202 0.000 2.569 193 S HA 0.589 5.064 4.470 0.009 0.000 0.280 193 S C -1.172 173.575 174.600 0.245 0.000 1.111 193 S CA -1.037 57.271 58.200 0.179 0.000 0.887 193 S CB 1.559 64.820 63.200 0.101 0.000 1.095 193 S HN 0.256 nan 8.310 nan 0.000 0.476 194 F N 1.194 121.160 119.950 0.027 0.000 2.630 194 F HA 0.703 5.237 4.527 0.010 0.000 0.325 194 F C -1.071 174.694 175.800 -0.058 0.000 1.184 194 F CA -0.333 57.649 58.000 -0.030 0.000 1.011 194 F CB 1.405 40.415 39.000 0.017 0.000 1.268 194 F HN 0.886 nan 8.300 nan 0.000 0.480 195 K N 5.721 125.709 120.400 -0.686 0.000 2.501 195 K HA 0.716 5.041 4.320 0.009 0.000 0.252 195 K C -1.983 174.208 176.600 -0.682 0.000 0.934 195 K CA -0.950 55.011 56.287 -0.544 0.000 0.797 195 K CB 2.350 34.716 32.500 -0.224 0.000 1.270 195 K HN 0.551 nan 8.250 nan 0.000 0.431 196 V N 2.390 122.025 119.914 -0.465 0.000 2.495 196 V HA 0.828 4.954 4.120 0.009 0.000 0.298 196 V C -0.254 175.927 176.094 0.146 0.000 1.031 196 V CA -0.323 61.874 62.300 -0.170 0.000 0.871 196 V CB 1.107 32.888 31.823 -0.070 0.000 0.988 196 V HN 0.943 nan 8.190 nan 0.000 0.432 197 A N 4.466 127.374 122.820 0.147 0.000 2.310 197 A HA 0.410 4.736 4.320 0.009 0.000 0.260 197 A C 0.371 177.894 177.584 -0.102 0.000 1.112 197 A CA -0.120 51.979 52.037 0.104 0.000 0.804 197 A CB 0.094 19.144 19.000 0.084 0.000 1.081 197 A HN 1.013 nan 8.150 nan 0.000 0.499 198 D N -1.187 118.924 120.400 -0.481 0.000 2.393 198 D HA 0.055 4.700 4.640 0.009 0.000 0.246 198 D C 1.196 177.190 176.300 -0.511 0.000 1.275 198 D CA 0.010 53.617 54.000 -0.655 0.000 0.979 198 D CB 0.703 41.159 40.800 -0.573 0.000 1.101 198 D HN 0.656 nan 8.370 nan 0.000 0.505 199 E N 0.169 119.998 120.200 -0.618 0.000 2.150 199 E HA -0.168 4.187 4.350 0.009 0.000 0.193 199 E C 1.631 178.027 176.600 -0.340 0.000 0.985 199 E CA 0.897 56.807 56.400 -0.817 0.000 0.814 199 E CB -0.038 29.419 29.700 -0.405 0.000 0.752 199 E HN 0.463 nan 8.360 nan 0.000 0.466 200 A N 0.858 123.547 122.820 -0.218 0.000 2.076 200 A HA -0.167 4.158 4.320 0.009 0.000 0.220 200 A C 1.463 178.965 177.584 -0.137 0.000 1.160 200 A CA 1.241 53.192 52.037 -0.142 0.000 0.653 200 A CB -0.187 18.755 19.000 -0.095 0.000 0.801 200 A HN 0.271 nan 8.150 nan 0.000 0.455 201 E N -0.439 119.686 120.200 -0.126 0.000 2.496 201 E HA 0.097 4.452 4.350 0.009 0.000 0.202 201 E C -0.517 176.105 176.600 0.037 0.000 1.021 201 E CA -0.450 55.941 56.400 -0.016 0.000 1.015 201 E CB 0.280 30.028 29.700 0.081 0.000 1.102 201 E HN 0.248 nan 8.360 nan 0.000 0.452 202 K N -0.003 120.344 120.400 -0.088 0.000 3.071 202 K HA -0.236 4.089 4.320 0.009 0.000 0.265 202 K C -0.814 176.064 176.600 0.463 0.000 1.060 202 K CA 0.667 57.042 56.287 0.146 0.000 0.767 202 K CB -2.502 29.899 32.500 -0.164 0.000 1.241 202 K HN 0.479 nan 8.250 nan 0.000 0.486 203 Y N -1.423 119.075 120.300 0.330 0.000 3.225 203 Y HA -0.296 4.258 4.550 0.007 0.000 0.211 203 Y C 0.950 177.130 175.900 0.467 0.000 1.223 203 Y CA 1.453 59.718 58.100 0.276 0.000 1.284 203 Y CB -1.745 36.780 38.460 0.108 0.000 1.367 203 Y HN 0.276 nan 8.280 nan 0.000 0.566 204 K N 0.890 121.607 120.400 0.528 0.000 2.524 204 K HA 0.184 4.510 4.320 0.009 0.000 0.279 204 K C 0.114 176.797 176.600 0.140 0.000 0.993 204 K CA -0.407 56.139 56.287 0.433 0.000 1.030 204 K CB 0.315 33.008 32.500 0.322 0.000 0.891 204 K HN 0.297 nan 8.250 nan 0.000 0.488 205 L N 5.678 126.844 121.223 -0.095 0.000 2.290 205 L HA 0.225 4.570 4.340 0.009 0.000 0.284 205 L C -1.192 175.474 176.870 -0.340 0.000 1.078 205 L CA -0.114 54.407 54.840 -0.532 0.000 0.815 205 L CB 1.375 42.779 42.059 -1.091 0.000 1.162 205 L HN 0.323 nan 8.230 nan 0.000 0.435 206 V N 6.891 126.595 119.914 -0.351 0.000 2.313 206 V HA 0.418 4.543 4.120 0.009 0.000 0.278 206 V C -0.330 175.628 176.094 -0.226 0.000 1.017 206 V CA -0.504 61.662 62.300 -0.222 0.000 0.823 206 V CB 1.007 32.743 31.823 -0.146 0.000 1.010 206 V HN 0.655 nan 8.190 nan 0.000 0.443 207 L N 4.692 125.820 121.223 -0.158 0.000 2.341 207 L HA 0.940 5.285 4.340 0.009 0.000 0.278 207 L C 0.613 177.497 176.870 0.023 0.000 1.005 207 L CA 0.362 55.156 54.840 -0.076 0.000 0.818 207 L CB 1.752 43.711 42.059 -0.167 0.000 1.259 207 L HN 0.626 nan 8.230 nan 0.000 0.418 208 G N 2.548 111.416 108.800 0.114 0.000 2.543 208 G HA2 0.603 4.568 3.960 0.009 0.000 0.267 208 G HA3 0.603 4.568 3.960 0.009 0.000 0.267 208 G C -0.704 174.338 174.900 0.236 0.000 1.406 208 G CA -0.344 44.842 45.100 0.144 0.000 1.048 208 G HN 0.956 nan 8.290 nan 0.000 0.548 209 A N -0.865 122.074 122.820 0.198 0.000 2.477 209 A HA 0.437 4.762 4.320 0.009 0.000 0.246 209 A C -0.152 177.587 177.584 0.258 0.000 1.078 209 A CA -0.449 51.716 52.037 0.214 0.000 0.770 209 A CB -0.133 18.944 19.000 0.128 0.000 1.011 209 A HN 0.701 nan 8.150 nan 0.000 0.494 210 F N 3.232 123.233 119.950 0.084 0.000 2.571 210 F HA 0.229 4.760 4.527 0.006 0.000 0.384 210 F C 0.875 176.589 175.800 -0.142 0.000 1.058 210 F CA 0.215 58.096 58.000 -0.197 0.000 1.200 210 F CB 0.707 39.631 39.000 -0.125 0.000 1.077 210 F HN 0.243 nan 8.300 nan 0.000 0.558 211 V N 5.499 124.996 119.914 -0.694 0.000 3.660 211 V HA 0.397 4.522 4.120 0.009 0.000 0.276 211 V C 1.000 176.706 176.094 -0.647 0.000 1.317 211 V CA 0.592 62.612 62.300 -0.468 0.000 1.097 211 V CB -0.800 30.884 31.823 -0.231 0.000 0.863 211 V HN 1.191 nan 8.190 nan 0.000 0.438 212 G N -0.999 106.962 108.800 -1.398 0.000 2.354 212 G HA2 0.518 4.484 3.960 0.009 0.000 0.582 212 G HA3 0.518 4.484 3.960 0.009 0.000 0.582 212 G C -0.362 174.028 174.900 -0.850 0.000 1.316 212 G CA -0.002 44.495 45.100 -1.005 0.000 0.995 212 G HN 1.304 nan 8.290 nan 0.000 0.573 213 G N -2.000 106.489 108.800 -0.518 0.000 2.306 213 G HA2 0.565 4.530 3.960 0.009 0.000 0.340 213 G HA3 0.565 4.530 3.960 0.009 0.000 0.340 213 G C 0.703 175.256 174.900 -0.578 0.000 1.630 213 G CA 0.759 45.297 45.100 -0.938 0.000 0.937 213 G HN 2.205 nan 8.290 nan 0.000 0.693 214 S N -0.276 114.930 115.700 -0.825 0.000 2.515 214 S HA 0.256 4.731 4.470 0.009 0.000 0.231 214 S C 2.247 176.750 174.600 -0.163 0.000 0.987 214 S CA 1.613 59.621 58.200 -0.321 0.000 0.936 214 S CB 0.327 63.409 63.200 -0.195 0.000 0.766 214 S HN 1.935 nan 8.310 nan 0.000 0.528 215 A N 1.296 123.993 122.820 -0.205 0.000 2.123 215 A HA 0.564 4.889 4.320 0.009 0.000 0.214 215 A C 1.448 179.193 177.584 0.269 0.000 1.152 215 A CA 0.515 52.557 52.037 0.009 0.000 0.728 215 A CB -1.061 17.787 19.000 -0.254 0.000 0.814 215 A HN 1.524 nan 8.150 nan 0.000 0.464 216 G N -0.572 108.350 108.800 0.203 0.000 2.796 216 G HA2 -0.148 3.817 3.960 0.009 0.000 0.571 216 G HA3 -0.148 3.817 3.960 0.009 0.000 0.571 216 G C -0.522 174.423 174.900 0.074 0.000 1.370 216 G CA -0.150 45.045 45.100 0.159 0.000 0.856 216 G HN 0.662 nan 8.290 nan 0.000 0.538 217 N N 0.046 118.441 118.700 -0.508 0.000 2.437 217 N HA 0.510 5.256 4.740 0.009 0.000 0.243 217 N C 1.281 176.562 175.510 -0.382 0.000 1.041 217 N CA 0.477 53.087 53.050 -0.734 0.000 0.940 217 N CB 1.309 38.987 38.487 -1.348 0.000 1.133 217 N HN 1.028 nan 8.380 nan 0.000 0.506 218 S N 3.399 118.824 115.700 -0.458 0.000 2.527 218 S HA 0.155 4.630 4.470 0.009 0.000 0.227 218 S C 0.847 175.196 174.600 -0.418 0.000 1.059 218 S CA -0.111 57.659 58.200 -0.717 0.000 0.919 218 S CB -0.168 62.025 63.200 -1.678 0.000 0.805 218 S HN 0.447 nan 8.310 nan 0.000 0.500 219 L N 3.105 124.127 121.223 -0.335 0.000 2.511 219 L HA 0.303 4.648 4.340 0.009 0.000 0.239 219 L C 0.386 177.118 176.870 -0.231 0.000 1.400 219 L CA 0.020 54.657 54.840 -0.338 0.000 1.226 219 L CB -0.244 41.600 42.059 -0.358 0.000 1.475 219 L HN 0.248 nan 8.230 nan 0.000 0.428 220 T N 0.540 115.016 114.554 -0.129 0.000 3.332 220 T HA 0.514 4.869 4.350 0.009 0.000 0.385 220 T C 0.390 175.095 174.700 0.008 0.000 1.695 220 T CA -0.473 61.587 62.100 -0.068 0.000 1.397 220 T CB 0.100 68.888 68.868 -0.133 0.000 1.100 220 T HN 0.458 nan 8.240 nan 0.000 0.669 221 G N 3.585 112.395 108.800 0.017 0.000 4.142 221 G HA2 0.217 4.182 3.960 0.009 0.000 0.310 221 G HA3 0.217 4.182 3.960 0.009 0.000 0.310 221 G C 0.208 175.068 174.900 -0.068 0.000 1.384 221 G CA -0.757 44.313 45.100 -0.051 0.000 0.838 221 G HN 0.825 nan 8.290 nan 0.000 0.512 222 H N 0.565 119.644 119.070 0.015 0.000 4.160 222 H HA 0.085 4.647 4.556 0.009 0.000 0.191 222 H C 0.125 175.430 175.328 -0.037 0.000 1.546 222 H CA -0.423 55.634 56.048 0.015 0.000 1.415 222 H CB -0.003 29.799 29.762 0.067 0.000 1.703 222 H HN 0.287 nan 8.280 nan 0.000 0.771 223 N N 1.781 120.458 118.700 -0.038 0.000 2.453 223 N HA -0.107 4.638 4.740 0.009 0.000 0.253 223 N C 0.191 175.666 175.510 -0.059 0.000 1.252 223 N CA 0.173 53.173 53.050 -0.082 0.000 0.917 223 N CB 0.222 38.674 38.487 -0.058 0.000 1.117 223 N HN 0.545 nan 8.380 nan 0.000 0.442 224 N N -0.430 118.208 118.700 -0.104 0.000 2.753 224 N HA -0.229 4.516 4.740 0.009 0.000 0.251 224 N C -1.324 174.071 175.510 -0.191 0.000 1.097 224 N CA 0.680 53.651 53.050 -0.132 0.000 0.786 224 N CB -1.378 37.040 38.487 -0.114 0.000 1.137 224 N HN 0.573 nan 8.380 nan 0.000 0.566 225 N N 0.055 118.711 118.700 -0.074 0.000 2.518 225 N HA 0.251 4.996 4.740 0.009 0.000 0.283 225 N C 0.060 175.660 175.510 0.149 0.000 1.119 225 N CA -0.061 52.978 53.050 -0.018 0.000 0.983 225 N CB 0.404 38.986 38.487 0.158 0.000 1.139 225 N HN 0.087 nan 8.380 nan 0.000 0.465 226 F N 0.878 121.006 119.950 0.296 0.000 2.444 226 F HA 0.148 4.680 4.527 0.009 0.000 0.331 226 F C 1.090 177.171 175.800 0.468 0.000 1.167 226 F CA -0.652 57.573 58.000 0.376 0.000 1.262 226 F CB 0.508 39.666 39.000 0.262 0.000 1.196 226 F HN 0.343 nan 8.300 nan 0.000 0.583 227 F N 1.822 122.109 119.950 0.562 0.000 2.429 227 F HA 0.339 4.871 4.527 0.007 0.000 0.348 227 F C 0.266 176.282 175.800 0.360 0.000 1.109 227 F CA -0.314 57.778 58.000 0.154 0.000 1.232 227 F CB 0.708 39.684 39.000 -0.041 0.000 1.157 227 F HN 0.352 nan 8.300 nan 0.000 0.564 228 S N 3.065 118.595 115.700 -0.282 0.000 2.536 228 S HA 0.833 5.308 4.470 0.009 0.000 0.287 228 S C -0.621 173.876 174.600 -0.171 0.000 1.101 228 S CA -0.276 57.940 58.200 0.028 0.000 0.950 228 S CB 1.674 64.968 63.200 0.157 0.000 1.056 228 S HN 0.845 nan 8.310 nan 0.000 0.481 229 T N -0.958 113.665 114.554 0.114 0.000 2.888 229 T HA 0.502 4.858 4.350 0.009 0.000 0.288 229 T C 1.065 175.819 174.700 0.090 0.000 1.063 229 T CA -0.830 61.314 62.100 0.073 0.000 1.010 229 T CB 1.289 70.298 68.868 0.236 0.000 1.214 229 T HN 0.782 nan 8.240 nan 0.000 0.533 230 K N 0.516 120.940 120.400 0.040 0.000 2.103 230 K HA -0.161 4.165 4.320 0.009 0.000 0.207 230 K C 1.073 177.684 176.600 0.017 0.000 1.048 230 K CA 2.032 58.332 56.287 0.022 0.000 0.930 230 K CB -0.505 31.894 32.500 -0.169 0.000 0.716 230 K HN 0.721 nan 8.250 nan 0.000 0.444 231 D N 0.013 120.429 120.400 0.028 0.000 2.349 231 D HA -0.044 4.601 4.640 0.009 0.000 0.214 231 D C -0.030 176.269 176.300 -0.001 0.000 1.063 231 D CA 0.158 54.168 54.000 0.018 0.000 0.847 231 D CB 0.248 41.063 40.800 0.025 0.000 0.933 231 D HN 0.108 nan 8.370 nan 0.000 0.513 232 Q N 1.298 121.114 119.800 0.027 0.000 2.786 232 Q HA 0.146 4.491 4.340 0.009 0.000 0.240 232 Q C -1.368 174.632 176.000 0.001 0.000 0.928 232 Q CA -0.336 55.431 55.803 -0.060 0.000 0.721 232 Q CB 1.622 30.225 28.738 -0.226 0.000 1.318 232 Q HN 0.104 nan 8.270 nan 0.000 0.474 233 D N 2.102 122.492 120.400 -0.017 0.000 2.374 233 D HA 0.117 4.762 4.640 0.009 0.000 0.240 233 D C -0.049 176.266 176.300 0.026 0.000 1.229 233 D CA 0.078 54.086 54.000 0.014 0.000 0.895 233 D CB 0.519 41.316 40.800 -0.005 0.000 1.046 233 D HN 0.191 nan 8.370 nan 0.000 0.498 234 N N 2.987 121.745 118.700 0.096 0.000 2.235 234 N HA 0.054 4.799 4.740 0.009 0.000 0.231 234 N C -0.345 175.316 175.510 0.252 0.000 1.177 234 N CA -0.326 52.825 53.050 0.168 0.000 0.874 234 N CB 0.551 39.163 38.487 0.208 0.000 1.097 234 N HN 0.543 nan 8.380 nan 0.000 0.518 235 D N -0.726 119.776 120.400 0.170 0.000 2.447 235 D HA 0.096 4.741 4.640 0.009 0.000 0.265 235 D C 1.275 177.640 176.300 0.108 0.000 1.250 235 D CA -0.628 53.465 54.000 0.155 0.000 1.046 235 D CB 0.719 41.590 40.800 0.117 0.000 1.095 235 D HN -0.108 nan 8.370 nan 0.000 0.555 236 V N -3.290 116.669 119.914 0.074 0.000 3.121 236 V HA 0.303 4.428 4.120 0.009 0.000 0.344 236 V C 0.307 176.410 176.094 0.016 0.000 1.390 236 V CA -0.325 62.004 62.300 0.047 0.000 1.177 236 V CB -0.606 31.242 31.823 0.041 0.000 1.163 236 V HN 0.483 nan 8.190 nan 0.000 0.484 237 S N 0.767 116.468 115.700 0.001 0.000 2.651 237 S HA 0.481 4.956 4.470 0.009 0.000 0.291 237 S C 1.413 176.000 174.600 -0.021 0.000 1.141 237 S CA 0.281 58.467 58.200 -0.024 0.000 1.027 237 S CB 1.944 65.112 63.200 -0.053 0.000 1.043 237 S HN 0.796 nan 8.310 nan 0.000 0.530 238 S N 2.140 117.825 115.700 -0.024 0.000 2.489 238 S HA 0.051 4.527 4.470 0.009 0.000 0.228 238 S C 0.859 175.437 174.600 -0.038 0.000 0.995 238 S CA 0.395 58.581 58.200 -0.024 0.000 0.934 238 S CB -0.646 62.542 63.200 -0.019 0.000 0.771 238 S HN 0.794 nan 8.310 nan 0.000 0.522 239 S N 1.316 116.982 115.700 -0.056 0.000 2.707 239 S HA 0.382 4.857 4.470 0.009 0.000 0.276 239 S C -0.385 174.162 174.600 -0.088 0.000 1.179 239 S CA -0.986 57.167 58.200 -0.079 0.000 0.992 239 S CB 0.337 63.472 63.200 -0.109 0.000 1.030 239 S HN 0.436 nan 8.310 nan 0.000 0.554 240 N N -0.588 118.051 118.700 -0.102 0.000 2.558 240 N HA 0.230 4.975 4.740 0.009 0.000 0.233 240 N C 0.574 175.972 175.510 -0.187 0.000 1.038 240 N CA -0.552 52.436 53.050 -0.103 0.000 0.934 240 N CB -0.019 38.433 38.487 -0.059 0.000 1.175 240 N HN 0.584 nan 8.380 nan 0.000 0.512 241 c N 2.348 120.782 118.600 -0.276 0.000 2.413 241 c HA -0.179 4.396 4.570 0.009 0.000 0.276 241 c C 2.687 176.394 174.090 -0.639 0.000 1.248 241 c CA 1.254 57.255 56.329 -0.547 0.000 1.742 241 c CB -1.274 40.718 42.510 -0.865 0.000 2.017 241 c HN 0.916 nan 8.230 nan 0.000 0.481 242 A N 0.298 122.879 122.820 -0.398 0.000 1.902 242 A HA -0.216 4.109 4.320 0.009 0.000 0.217 242 A C 2.033 179.692 177.584 0.125 0.000 1.181 242 A CA 1.786 53.827 52.037 0.006 0.000 0.623 242 A CB -0.545 18.542 19.000 0.144 0.000 0.818 242 A HN 0.730 nan 8.150 nan 0.000 0.443 243 E N -0.894 119.338 120.200 0.052 0.000 2.072 243 E HA -0.151 4.204 4.350 0.009 0.000 0.191 243 E C 1.963 178.466 176.600 -0.161 0.000 0.985 243 E CA 1.297 57.727 56.400 0.048 0.000 0.801 243 E CB -0.064 29.657 29.700 0.035 0.000 0.750 243 E HN 0.585 nan 8.360 nan 0.000 0.452 244 K N -0.044 120.198 120.400 -0.264 0.000 2.356 244 K HA 0.029 4.354 4.320 0.009 0.000 0.195 244 K C 0.774 176.884 176.600 -0.817 0.000 1.037 244 K CA 0.056 56.071 56.287 -0.453 0.000 1.014 244 K CB 0.288 32.500 32.500 -0.481 0.000 0.815 244 K HN 0.007 nan 8.250 nan 0.000 0.507 245 F N 1.866 121.726 119.950 -0.150 0.000 2.769 245 F HA 0.121 4.653 4.527 0.009 0.000 0.304 245 F C 0.199 175.952 175.800 -0.078 0.000 1.158 245 F CA -0.043 57.905 58.000 -0.087 0.000 1.398 245 F CB -0.116 38.879 39.000 -0.008 0.000 1.094 245 F HN -0.063 nan 8.300 nan 0.000 0.553 246 Q N 0.558 120.303 119.800 -0.091 0.000 2.451 246 Q HA -0.168 4.177 4.340 0.009 0.000 0.305 246 Q C 0.286 176.367 176.000 0.135 0.000 1.345 246 Q CA 1.059 56.648 55.803 -0.357 0.000 0.854 246 Q CB -1.827 26.652 28.738 -0.431 0.000 1.162 246 Q HN 0.707 nan 8.270 nan 0.000 0.440 247 G N -2.012 107.013 108.800 0.376 0.000 2.466 247 G HA2 0.683 4.648 3.960 0.009 0.000 0.291 247 G HA3 0.683 4.648 3.960 0.009 0.000 0.291 247 G C -1.720 173.365 174.900 0.309 0.000 1.460 247 G CA -0.171 45.177 45.100 0.414 0.000 0.791 247 G HN 0.449 nan 8.290 nan 0.000 0.505 248 A N 0.182 123.002 122.820 0.001 0.000 2.312 248 A HA 0.913 5.238 4.320 0.009 0.000 0.326 248 A C -0.753 176.447 177.584 -0.639 0.000 1.172 248 A CA -0.579 51.149 52.037 -0.514 0.000 0.821 248 A CB 1.070 19.284 19.000 -1.310 0.000 1.166 248 A HN 1.235 nan 8.150 nan 0.000 0.493 249 W N 2.036 122.483 121.300 -1.421 0.000 2.926 249 W HA 0.290 4.958 4.660 0.012 0.000 0.361 249 W C -1.510 174.310 176.519 -1.165 0.000 1.195 249 W CA -0.863 55.692 57.345 -1.316 0.000 1.177 249 W CB 0.797 29.478 29.460 -1.299 0.000 1.453 249 W HN 0.718 nan 8.180 nan 0.000 0.571 250 W N 4.209 125.087 121.300 -0.702 0.000 1.664 250 W HA 0.195 4.864 4.660 0.015 0.000 0.428 250 W C -0.805 175.612 176.519 -0.170 0.000 0.726 250 W CA -0.277 56.905 57.345 -0.272 0.000 1.774 250 W CB -1.017 28.347 29.460 -0.159 0.000 1.801 250 W HN 0.077 nan 8.180 nan 0.000 0.243 251 Y N 0.825 121.201 120.300 0.127 0.000 2.346 251 Y HA 0.230 4.786 4.550 0.009 0.000 0.330 251 Y C 1.088 177.002 175.900 0.023 0.000 1.178 251 Y CA 0.150 58.291 58.100 0.069 0.000 1.331 251 Y CB 0.906 39.403 38.460 0.061 0.000 1.253 251 Y HN 0.290 nan 8.280 nan 0.000 0.529 252 A N 1.515 124.407 122.820 0.121 0.000 2.284 252 A HA 0.059 4.384 4.320 0.009 0.000 0.219 252 A C 0.827 178.416 177.584 0.008 0.000 2.353 252 A CA 0.581 52.652 52.037 0.057 0.000 1.164 252 A CB -0.292 18.722 19.000 0.024 0.000 1.293 252 A HN 0.737 nan 8.150 nan 0.000 0.586 253 D N -1.973 118.368 120.400 -0.099 0.000 2.462 253 D HA 0.220 4.866 4.640 0.009 0.000 0.221 253 D C 0.118 176.230 176.300 -0.314 0.000 1.173 253 D CA 0.095 53.974 54.000 -0.201 0.000 0.831 253 D CB -0.360 40.311 40.800 -0.216 0.000 1.001 253 D HN 0.333 nan 8.370 nan 0.000 0.499 254 c N 1.008 119.515 118.600 -0.154 0.000 4.603 254 c HA -0.169 4.406 4.570 0.009 0.000 0.286 254 c C 1.517 175.723 174.090 0.193 0.000 1.236 254 c CA 0.011 56.376 56.329 0.060 0.000 2.097 254 c CB -2.546 39.967 42.510 0.005 0.000 1.271 254 c HN 0.559 nan 8.230 nan 0.000 0.745 255 H N -0.347 118.807 119.070 0.140 0.000 2.372 255 H HA 0.380 4.941 4.556 0.008 0.000 0.301 255 H C 1.243 176.612 175.328 0.068 0.000 1.065 255 H CA 2.024 58.131 56.048 0.099 0.000 1.364 255 H CB 0.154 29.933 29.762 0.028 0.000 1.406 255 H HN 0.832 nan 8.280 nan 0.000 0.521 256 A N -0.029 122.723 122.820 -0.113 0.000 2.564 256 A HA 0.529 4.854 4.320 0.009 0.000 0.288 256 A C 0.133 176.898 177.584 -1.366 0.000 1.164 256 A CA -0.152 51.606 52.037 -0.465 0.000 0.712 256 A CB 0.918 19.783 19.000 -0.225 0.000 1.303 256 A HN 0.259 nan 8.150 nan 0.000 0.418 257 S N -0.049 114.964 115.700 -1.145 0.000 2.641 257 S HA 0.595 5.071 4.470 0.009 0.000 0.261 257 S C 0.041 174.303 174.600 -0.563 0.000 1.257 257 S CA 0.318 57.983 58.200 -0.893 0.000 0.983 257 S CB 0.245 63.270 63.200 -0.292 0.000 0.990 257 S HN 1.397 nan 8.310 nan 0.000 0.572 258 N N -1.393 117.007 118.700 -0.500 0.000 3.204 258 N HA 0.342 5.088 4.740 0.009 0.000 0.285 258 N C 0.191 175.405 175.510 -0.493 0.000 1.536 258 N CA -1.024 51.609 53.050 -0.695 0.000 0.832 258 N CB 0.017 37.577 38.487 -1.544 0.000 1.645 258 N HN 0.389 nan 8.380 nan 0.000 0.586 259 L N -0.950 119.938 121.223 -0.558 0.000 2.353 259 L HA 0.039 4.385 4.340 0.009 0.000 0.220 259 L C 0.518 177.314 176.870 -0.123 0.000 1.133 259 L CA 0.907 55.634 54.840 -0.188 0.000 0.798 259 L CB -0.564 41.513 42.059 0.030 0.000 0.922 259 L HN 0.543 nan 8.230 nan 0.000 0.445 260 N N -0.008 118.607 118.700 -0.141 0.000 2.230 260 N HA 0.095 4.840 4.740 0.009 0.000 0.202 260 N C 0.795 176.377 175.510 0.120 0.000 1.119 260 N CA 0.168 53.281 53.050 0.105 0.000 0.851 260 N CB 0.439 39.139 38.487 0.355 0.000 0.990 260 N HN 0.168 nan 8.380 nan 0.000 0.497 261 G N -0.096 108.704 108.800 0.000 0.000 2.588 261 G HA2 0.320 4.286 3.960 0.009 0.000 0.278 261 G HA3 0.320 4.286 3.960 0.009 0.000 0.278 261 G C -0.011 174.951 174.900 0.104 0.000 1.307 261 G CA -0.590 44.552 45.100 0.071 0.000 1.016 261 G HN 0.195 nan 8.290 nan 0.000 0.503 262 L N -0.150 121.134 121.223 0.101 0.000 2.540 262 L HA 0.013 4.358 4.340 0.009 0.000 0.276 262 L C -0.372 176.561 176.870 0.104 0.000 1.212 262 L CA -0.097 54.805 54.840 0.104 0.000 0.893 262 L CB 0.327 42.416 42.059 0.050 0.000 1.138 262 L HN 0.537 nan 8.230 nan 0.000 0.491 263 Y N 5.042 125.361 120.300 0.032 0.000 2.595 263 Y HA 0.236 4.791 4.550 0.008 0.000 0.347 263 Y C -0.115 175.803 175.900 0.030 0.000 1.025 263 Y CA -0.979 57.139 58.100 0.031 0.000 1.295 263 Y CB 0.461 38.940 38.460 0.032 0.000 1.147 263 Y HN 0.369 nan 8.280 nan 0.000 0.515 264 L N 6.000 127.206 121.223 -0.029 0.000 2.540 264 L HA -0.032 4.314 4.340 0.009 0.000 0.276 264 L C 0.204 177.101 176.870 0.045 0.000 1.212 264 L CA 0.956 55.774 54.840 -0.037 0.000 0.893 264 L CB 0.334 42.290 42.059 -0.171 0.000 1.138 264 L HN 0.654 nan 8.230 nan 0.000 0.491 265 M N 3.686 123.316 119.600 0.051 0.000 3.074 265 M HA 0.302 4.788 4.480 0.009 0.000 0.252 265 M C 0.455 176.758 176.300 0.005 0.000 1.181 265 M CA -0.181 55.165 55.300 0.077 0.000 0.771 265 M CB 0.145 32.811 32.600 0.111 0.000 1.375 265 M HN 0.660 nan 8.290 nan 0.000 0.512 266 G N 1.623 110.382 108.800 -0.068 0.000 2.525 266 G HA2 0.577 4.543 3.960 0.009 0.000 0.287 266 G HA3 0.577 4.543 3.960 0.009 0.000 0.287 266 G C -2.668 172.199 174.900 -0.055 0.000 1.350 266 G CA -1.007 44.042 45.100 -0.085 0.000 1.039 266 G HN 0.201 nan 8.290 nan 0.000 0.513 267 P HA -0.009 nan 4.420 nan 0.000 0.264 267 P C 0.806 178.103 177.300 -0.005 0.000 1.183 267 P CA 0.032 63.133 63.100 0.001 0.000 0.763 267 P CB 0.381 32.083 31.700 0.003 0.000 0.807 268 H N 4.290 123.337 119.070 -0.040 0.000 2.426 268 H HA -0.189 4.372 4.556 0.009 0.000 0.298 268 H C 1.301 176.592 175.328 -0.063 0.000 1.107 268 H CA 1.986 58.009 56.048 -0.042 0.000 1.298 268 H CB 0.323 30.085 29.762 0.000 0.000 1.377 268 H HN 0.526 nan 8.280 nan 0.000 0.519 269 E N 1.124 121.351 120.200 0.044 0.000 2.481 269 E HA -0.032 4.323 4.350 0.009 0.000 0.195 269 E C 0.947 177.512 176.600 -0.058 0.000 1.047 269 E CA 0.298 56.705 56.400 0.011 0.000 0.867 269 E CB -0.007 29.733 29.700 0.066 0.000 0.858 269 E HN 0.352 nan 8.360 nan 0.000 0.513 270 S N 0.063 115.708 115.700 -0.093 0.000 2.730 270 S HA 0.218 4.693 4.470 0.009 0.000 0.284 270 S C 1.060 175.588 174.600 -0.119 0.000 1.153 270 S CA -0.426 57.744 58.200 -0.050 0.000 0.995 270 S CB 0.399 63.589 63.200 -0.018 0.000 1.058 270 S HN 0.329 nan 8.310 nan 0.000 0.552 271 Y N -0.504 119.687 120.300 -0.181 0.000 2.457 271 Y HA 0.425 4.980 4.550 0.008 0.000 0.292 271 Y C 1.240 177.003 175.900 -0.229 0.000 1.125 271 Y CA 0.127 58.105 58.100 -0.203 0.000 1.254 271 Y CB -0.512 37.867 38.460 -0.134 0.000 1.012 271 Y HN 0.640 nan 8.280 nan 0.000 0.555 272 A N 2.141 124.436 122.820 -0.874 0.000 3.077 272 A HA 0.222 4.547 4.320 0.009 0.000 0.255 272 A C -0.464 176.829 177.584 -0.485 0.000 1.728 272 A CA -0.354 51.165 52.037 -0.864 0.000 1.383 272 A CB -1.268 17.282 19.000 -0.751 0.000 1.097 272 A HN 0.577 nan 8.150 nan 0.000 0.634 273 N N 0.078 118.480 118.700 -0.497 0.000 2.264 273 N HA 0.563 5.308 4.740 0.009 0.000 0.288 273 N C 0.263 175.577 175.510 -0.327 0.000 1.094 273 N CA 0.594 53.371 53.050 -0.454 0.000 0.817 273 N CB 2.256 40.251 38.487 -0.821 0.000 1.604 273 N HN 0.727 nan 8.380 nan 0.000 0.473 274 G N 0.727 109.305 108.800 -0.371 0.000 2.584 274 G HA2 -0.189 3.776 3.960 0.009 0.000 0.229 274 G HA3 -0.189 3.776 3.960 0.009 0.000 0.229 274 G C -0.530 174.011 174.900 -0.600 0.000 1.320 274 G CA -0.020 44.614 45.100 -0.777 0.000 0.891 274 G HN 0.725 nan 8.290 nan 0.000 0.573 275 I N -2.333 118.027 120.570 -0.350 0.000 3.108 275 I HA 0.741 4.916 4.170 0.009 0.000 0.312 275 I C -0.409 175.730 176.117 0.037 0.000 1.095 275 I CA -1.376 59.844 61.300 -0.132 0.000 1.000 275 I CB 2.286 40.240 38.000 -0.076 0.000 1.229 275 I HN 0.525 nan 8.210 nan 0.000 0.454 276 N N 1.951 120.677 118.700 0.044 0.000 2.370 276 N HA 0.387 5.132 4.740 0.009 0.000 0.303 276 N C -1.753 173.871 175.510 0.190 0.000 1.103 276 N CA -0.438 52.683 53.050 0.118 0.000 0.848 276 N CB 2.723 41.216 38.487 0.010 0.000 1.235 276 N HN 0.772 nan 8.380 nan 0.000 0.496 287 Y N 3.286 123.618 120.300 0.054 0.000 2.409 287 Y HA 0.510 5.066 4.550 0.009 0.000 0.339 287 Y C 1.266 177.021 175.900 -0.241 0.000 1.033 287 Y CA -0.762 57.300 58.100 -0.063 0.000 1.094 287 Y CB 1.753 40.161 38.460 -0.088 0.000 1.210 287 Y HN 0.714 nan 8.280 nan 0.000 0.456 288 K N 0.843 120.982 120.400 -0.436 0.000 2.137 288 K HA 0.184 4.509 4.320 0.009 0.000 0.202 288 K C -0.581 175.937 176.600 -0.136 0.000 1.052 288 K CA 0.849 56.692 56.287 -0.739 0.000 0.961 288 K CB 0.363 32.144 32.500 -1.199 0.000 0.741 288 K HN 0.446 nan 8.250 nan 0.000 0.452 289 V N 1.323 121.182 119.914 -0.091 0.000 2.709 289 V HA 0.287 4.413 4.120 0.009 0.000 0.308 289 V C -0.940 175.093 176.094 -0.101 0.000 1.062 289 V CA -0.933 61.335 62.300 -0.054 0.000 0.901 289 V CB 1.729 33.511 31.823 -0.070 0.000 1.003 289 V HN 0.316 nan 8.190 nan 0.000 0.425 290 S N 2.727 118.358 115.700 -0.115 0.000 2.536 290 S HA 0.834 5.310 4.470 0.009 0.000 0.287 290 S C -1.151 173.325 174.600 -0.207 0.000 1.101 290 S CA -0.807 57.276 58.200 -0.195 0.000 0.950 290 S CB 2.436 65.540 63.200 -0.159 0.000 1.056 290 S HN 0.727 nan 8.310 nan 0.000 0.481 291 E N 1.507 121.549 120.200 -0.264 0.000 2.290 291 E HA 0.444 4.799 4.350 0.009 0.000 0.274 291 E C -1.325 175.045 176.600 -0.383 0.000 0.889 291 E CA -0.474 55.743 56.400 -0.304 0.000 0.760 291 E CB 2.260 31.801 29.700 -0.265 0.000 1.206 291 E HN 0.678 nan 8.360 nan 0.000 0.419 292 M N 3.338 122.626 119.600 -0.520 0.000 2.311 292 M HA 0.461 4.946 4.480 0.009 0.000 0.325 292 M C -0.653 175.096 176.300 -0.918 0.000 1.061 292 M CA -0.633 54.222 55.300 -0.741 0.000 0.957 292 M CB 1.662 33.691 32.600 -0.951 0.000 1.646 292 M HN 0.344 nan 8.290 nan 0.000 0.434 293 K N 1.306 121.390 120.400 -0.527 0.000 2.536 293 K HA 0.875 5.200 4.320 0.009 0.000 0.269 293 K C -1.824 174.902 176.600 0.209 0.000 0.965 293 K CA -0.975 55.231 56.287 -0.133 0.000 0.860 293 K CB 2.250 34.669 32.500 -0.136 0.000 1.423 293 K HN 0.470 nan 8.250 nan 0.000 0.438 294 V N 0.649 120.820 119.914 0.427 0.000 2.876 294 V HA 0.643 4.768 4.120 0.009 0.000 0.312 294 V C -0.889 175.393 176.094 0.314 0.000 1.085 294 V CA -0.864 61.684 62.300 0.415 0.000 0.945 294 V CB 1.988 33.993 31.823 0.303 0.000 1.017 294 V HN 0.863 nan 8.190 nan 0.000 0.428 295 R N 3.214 123.779 120.500 0.108 0.000 2.626 295 R HA 0.531 4.876 4.340 0.009 0.000 0.274 295 R C -3.047 173.176 176.300 -0.128 0.000 1.031 295 R CA -1.871 54.102 56.100 -0.213 0.000 0.898 295 R CB 2.843 32.632 30.300 -0.852 0.000 1.222 295 R HN 0.439 nan 8.270 nan 0.000 0.455 296 P HA -0.026 nan 4.420 nan 0.000 0.263 296 P C -0.910 176.335 177.300 -0.091 0.000 1.175 296 P CA 0.355 63.406 63.100 -0.081 0.000 0.761 296 P CB 0.800 32.447 31.700 -0.087 0.000 0.794 297 A N 0.000 122.797 122.820 -0.038 0.000 2.254 297 A HA 0.000 4.325 4.320 0.009 0.000 0.244 297 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 297 A CB 0.000 19.011 19.000 0.019 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486