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 3jv9_1_A DATA FIRST_RESID 90 DATA SEQUENCE EGAFKLGLIF TVAPYLLPKL IVSLRRTAPK XPLXLEENYT HTLTESLKRG DATA SEQUENCE DVDAIIVAEP FQEPGIVTEP LYDEPFFVIV PKGHSFEELD AVSPRXLGEE DATA SEQUENCE QVLLLTEGNC XRDQVLSSCS ELAAKQRIQG LTNTLQGSSI NTIRHXVASG DATA SEQUENCE LAISVLPATA LTENDHXLFS IIPFEGTPPS RRVVLAYRRN FVRPKALSAX DATA SEQUENCE KAAIXQSQLH GVSFIC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 90 E HA 0.000 nan 4.350 nan 0.000 0.291 90 E C 0.000 176.617 176.600 0.029 0.000 1.382 90 E CA 0.000 56.412 56.400 0.019 0.000 0.976 90 E CB 0.000 29.711 29.700 0.019 0.000 0.812 91 G N 1.276 110.098 108.800 0.036 0.000 2.199 91 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.254 91 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.254 91 G C 0.549 175.501 174.900 0.086 0.000 0.982 91 G CA 0.130 45.262 45.100 0.053 0.000 0.632 91 G HN 0.912 nan 8.290 nan 0.000 0.529 92 A N 0.266 123.131 122.820 0.076 0.000 2.451 92 A HA 0.600 4.916 4.320 -0.007 0.000 0.266 92 A C -0.184 177.483 177.584 0.137 0.000 1.119 92 A CA -0.000 52.095 52.037 0.098 0.000 0.786 92 A CB 0.044 19.080 19.000 0.059 0.000 1.061 92 A HN 1.222 nan 8.150 nan 0.000 0.503 93 F N 2.846 122.819 119.950 0.039 0.000 2.411 93 F HA 0.394 4.918 4.527 -0.006 0.000 0.355 93 F C 0.424 176.239 175.800 0.023 0.000 1.117 93 F CA -0.368 57.663 58.000 0.051 0.000 1.139 93 F CB 0.928 39.957 39.000 0.048 0.000 1.120 93 F HN 0.505 nan 8.300 nan 0.000 0.493 94 K N 7.321 127.562 120.400 -0.265 0.000 2.263 94 K HA 0.385 4.701 4.320 -0.007 0.000 0.282 94 K C -1.275 175.277 176.600 -0.080 0.000 1.089 94 K CA -0.528 55.686 56.287 -0.122 0.000 0.907 94 K CB 1.109 33.513 32.500 -0.159 0.000 1.148 94 K HN 0.494 nan 8.250 nan 0.000 0.470 95 L N 1.872 123.171 121.223 0.127 0.000 2.362 95 L HA 0.621 4.957 4.340 -0.007 0.000 0.275 95 L C -0.424 176.470 176.870 0.040 0.000 0.998 95 L CA -0.082 54.864 54.840 0.176 0.000 0.820 95 L CB 1.889 44.112 42.059 0.272 0.000 1.270 95 L HN 0.602 nan 8.230 nan 0.000 0.415 96 G N 4.509 113.307 108.800 -0.003 0.000 2.448 96 G HA2 0.715 4.671 3.960 -0.007 0.000 0.324 96 G HA3 0.715 4.671 3.960 -0.007 0.000 0.324 96 G C -1.853 173.002 174.900 -0.075 0.000 1.203 96 G CA -0.516 44.547 45.100 -0.061 0.000 0.954 96 G HN 0.511 nan 8.290 nan 0.000 0.480 97 L N 1.029 122.178 121.223 -0.124 0.000 2.434 97 L HA 0.488 4.824 4.340 -0.007 0.000 0.260 97 L C 0.450 177.202 176.870 -0.197 0.000 0.983 97 L CA -0.864 53.904 54.840 -0.119 0.000 0.820 97 L CB 2.040 44.052 42.059 -0.079 0.000 1.361 97 L HN 0.739 nan 8.230 nan 0.000 0.410 98 I N -2.084 118.405 120.570 -0.135 0.000 2.938 98 I HA 0.148 4.314 4.170 -0.007 0.000 0.285 98 I C 0.819 176.846 176.117 -0.151 0.000 1.182 98 I CA -0.066 61.148 61.300 -0.143 0.000 1.388 98 I CB 0.284 38.289 38.000 0.008 0.000 1.390 98 I HN 0.463 nan 8.210 nan 0.000 0.600 99 F N 1.699 121.613 119.950 -0.059 0.000 2.091 99 F HA -0.217 4.305 4.527 -0.007 0.000 0.299 99 F C 2.805 178.621 175.800 0.027 0.000 1.103 99 F CA 2.284 60.246 58.000 -0.062 0.000 1.228 99 F CB -0.971 37.959 39.000 -0.116 0.000 0.984 99 F HN 0.721 nan 8.300 nan 0.000 0.477 100 T N -3.454 111.271 114.554 0.286 0.000 3.194 100 T HA 0.112 4.458 4.350 -0.007 0.000 0.251 100 T C 1.427 176.356 174.700 0.381 0.000 1.132 100 T CA 0.623 62.926 62.100 0.338 0.000 1.028 100 T CB -0.298 68.744 68.868 0.290 0.000 0.976 100 T HN 0.097 nan 8.240 nan 0.000 0.535 101 V N 0.161 120.219 119.914 0.240 0.000 3.013 101 V HA 0.359 4.475 4.120 -0.007 0.000 0.238 101 V C 2.892 179.078 176.094 0.152 0.000 1.161 101 V CA 0.723 63.170 62.300 0.246 0.000 1.170 101 V CB -0.380 31.517 31.823 0.125 0.000 0.917 101 V HN 0.531 nan 8.190 nan 0.000 0.478 102 A N 1.465 124.290 122.820 0.009 0.000 1.873 102 A HA -0.140 4.176 4.320 -0.007 0.000 0.218 102 A C 0.301 177.807 177.584 -0.130 0.000 1.193 102 A CA 2.495 54.497 52.037 -0.059 0.000 0.629 102 A CB -1.985 16.954 19.000 -0.102 0.000 0.826 102 A HN 0.549 nan 8.150 nan 0.000 0.447 103 P HA -0.126 nan 4.420 nan 0.000 0.217 103 P C 0.784 177.867 177.300 -0.362 0.000 1.150 103 P CA 1.236 64.088 63.100 -0.413 0.000 0.832 103 P CB -0.225 31.071 31.700 -0.673 0.000 0.787 104 Y N -1.299 119.041 120.300 0.067 0.000 2.365 104 Y HA 0.068 4.613 4.550 -0.007 0.000 0.293 104 Y C 2.229 178.162 175.900 0.055 0.000 1.119 104 Y CA 0.235 58.377 58.100 0.070 0.000 1.203 104 Y CB -1.237 37.264 38.460 0.069 0.000 1.026 104 Y HN -0.115 nan 8.280 nan 0.000 0.549 105 L N -0.519 120.803 121.223 0.166 0.000 2.221 105 L HA 0.084 4.419 4.340 -0.007 0.000 0.202 105 L C 1.917 178.831 176.870 0.074 0.000 1.074 105 L CA 1.134 56.048 54.840 0.123 0.000 0.795 105 L CB -0.748 41.401 42.059 0.151 0.000 0.960 105 L HN 0.170 nan 8.230 nan 0.000 0.458 106 L N 0.246 121.493 121.223 0.039 0.000 1.991 106 L HA -0.237 4.099 4.340 -0.007 0.000 0.221 106 L C -0.059 176.825 176.870 0.023 0.000 1.079 106 L CA 2.132 56.983 54.840 0.019 0.000 0.778 106 L CB -1.965 40.090 42.059 -0.007 0.000 0.893 106 L HN 0.251 nan 8.230 nan 0.000 0.437 107 P HA -0.197 nan 4.420 nan 0.000 0.215 107 P C 1.356 178.674 177.300 0.031 0.000 1.157 107 P CA 1.408 64.524 63.100 0.027 0.000 0.874 107 P CB -0.045 31.677 31.700 0.036 0.000 0.790 108 K N -0.785 119.642 120.400 0.045 0.000 2.025 108 K HA -0.101 4.215 4.320 -0.007 0.000 0.207 108 K C 2.043 178.661 176.600 0.030 0.000 1.049 108 K CA 0.911 57.223 56.287 0.042 0.000 0.933 108 K CB -1.556 30.980 32.500 0.060 0.000 0.714 108 K HN 0.100 nan 8.250 nan 0.000 0.438 109 L N 1.859 123.103 121.223 0.036 0.000 2.051 109 L HA -0.185 4.151 4.340 -0.007 0.000 0.214 109 L C 2.029 178.901 176.870 0.002 0.000 1.076 109 L CA 1.532 56.385 54.840 0.023 0.000 0.758 109 L CB -0.517 41.557 42.059 0.027 0.000 0.890 109 L HN 0.087 nan 8.230 nan 0.000 0.433 110 I N -1.341 119.232 120.570 0.005 0.000 2.286 110 I HA -0.225 3.941 4.170 -0.007 0.000 0.248 110 I C 2.477 178.592 176.117 -0.004 0.000 1.115 110 I CA 1.073 62.372 61.300 -0.002 0.000 1.392 110 I CB -0.905 37.096 38.000 0.003 0.000 1.065 110 I HN 0.141 nan 8.210 nan 0.000 0.418 111 V N -0.028 119.886 119.914 -0.000 0.000 2.346 111 V HA -0.174 3.942 4.120 -0.007 0.000 0.244 111 V C 2.525 178.612 176.094 -0.011 0.000 1.037 111 V CA 1.537 63.835 62.300 -0.003 0.000 1.029 111 V CB -0.397 31.427 31.823 0.001 0.000 0.663 111 V HN 0.334 nan 8.190 nan 0.000 0.454 112 S N 0.043 115.736 115.700 -0.012 0.000 2.370 112 S HA -0.153 4.313 4.470 -0.007 0.000 0.226 112 S C 1.920 176.503 174.600 -0.029 0.000 1.033 112 S CA 1.428 59.614 58.200 -0.023 0.000 1.011 112 S CB -0.411 62.775 63.200 -0.024 0.000 0.852 112 S HN 0.429 nan 8.310 nan 0.000 0.457 113 L N 0.925 122.130 121.223 -0.030 0.000 2.261 113 L HA -0.077 4.259 4.340 -0.007 0.000 0.216 113 L C 2.327 179.178 176.870 -0.031 0.000 1.114 113 L CA 1.067 55.883 54.840 -0.041 0.000 0.777 113 L CB -0.266 41.764 42.059 -0.048 0.000 0.910 113 L HN 0.268 nan 8.230 nan 0.000 0.440 114 R N -0.789 119.698 120.500 -0.022 0.000 2.299 114 R HA -0.031 4.305 4.340 -0.007 0.000 0.197 114 R C 1.991 178.280 176.300 -0.018 0.000 0.971 114 R CA 0.312 56.401 56.100 -0.017 0.000 1.030 114 R CB 0.134 30.427 30.300 -0.011 0.000 0.932 114 R HN 0.396 nan 8.270 nan 0.000 0.477 115 R N -0.964 119.522 120.500 -0.022 0.000 2.146 115 R HA 0.009 4.345 4.340 -0.007 0.000 0.206 115 R C 2.119 178.404 176.300 -0.026 0.000 1.049 115 R CA 1.513 57.599 56.100 -0.023 0.000 1.029 115 R CB 0.064 30.349 30.300 -0.026 0.000 0.949 115 R HN 0.135 nan 8.270 nan 0.000 0.471 116 T N -2.645 111.890 114.554 -0.032 0.000 3.037 116 T HA 0.301 4.647 4.350 -0.007 0.000 0.251 116 T C 0.753 175.431 174.700 -0.036 0.000 1.079 116 T CA 0.407 62.485 62.100 -0.036 0.000 1.067 116 T CB 0.708 69.549 68.868 -0.045 0.000 0.948 116 T HN 0.102 nan 8.240 nan 0.000 0.496 117 A N 1.757 124.556 122.820 -0.036 0.000 3.474 117 A HA 0.623 4.939 4.320 -0.007 0.000 0.251 117 A C -2.361 175.212 177.584 -0.018 0.000 1.062 117 A CA -0.818 51.202 52.037 -0.029 0.000 0.945 117 A CB 0.556 19.530 19.000 -0.044 0.000 1.296 117 A HN 0.225 nan 8.150 nan 0.000 0.592 118 P HA -0.002 nan 4.420 nan 0.000 0.239 118 P C 0.388 177.687 177.300 -0.003 0.000 1.184 118 P CA 1.198 64.292 63.100 -0.009 0.000 0.760 118 P CB 0.076 31.771 31.700 -0.009 0.000 0.884 125 E N 1.718 121.881 120.200 -0.062 0.000 2.304 125 E HA 0.367 4.713 4.350 -0.007 0.000 0.277 125 E C -1.747 174.744 176.600 -0.182 0.000 0.898 125 E CA -0.547 55.791 56.400 -0.103 0.000 0.764 125 E CB 2.941 32.588 29.700 -0.089 0.000 1.216 125 E HN 0.649 nan 8.360 nan 0.000 0.419 126 E N 2.278 122.311 120.200 -0.278 0.000 2.195 126 E HA 0.731 5.077 4.350 -0.007 0.000 0.271 126 E C -0.681 175.385 176.600 -0.890 0.000 0.923 126 E CA -0.760 55.325 56.400 -0.525 0.000 0.790 126 E CB 2.380 31.795 29.700 -0.475 0.000 1.155 126 E HN 0.409 nan 8.360 nan 0.000 0.402 127 N N 0.650 118.653 118.700 -1.162 0.000 3.355 127 N HA 0.175 4.911 4.740 -0.007 0.000 0.238 127 N C -1.665 173.473 175.510 -0.620 0.000 1.466 127 N CA -0.732 51.693 53.050 -1.042 0.000 0.882 127 N CB 0.877 39.146 38.487 -0.363 0.000 1.406 127 N HN 0.382 nan 8.380 nan 0.000 0.500 128 Y N 0.952 121.262 120.300 0.016 0.000 2.497 128 Y HA 0.052 4.598 4.550 -0.007 0.000 0.334 128 Y C 1.988 177.788 175.900 -0.166 0.000 1.199 128 Y CA 0.221 58.320 58.100 -0.003 0.000 1.425 128 Y CB 0.391 38.767 38.460 -0.140 0.000 1.291 128 Y HN 0.554 nan 8.280 nan 0.000 0.562 129 T N 1.371 115.998 114.554 0.121 0.000 2.564 129 T HA -0.345 4.001 4.350 -0.007 0.000 0.264 129 T C 1.819 176.578 174.700 0.099 0.000 1.100 129 T CA 2.317 64.492 62.100 0.124 0.000 1.171 129 T CB -0.668 68.329 68.868 0.215 0.000 0.863 129 T HN 0.909 nan 8.240 nan 0.000 0.430 130 H N 0.634 119.806 119.070 0.170 0.000 2.390 130 H HA -0.076 4.476 4.556 -0.007 0.000 0.298 130 H C 1.984 177.379 175.328 0.112 0.000 1.106 130 H CA 1.734 57.848 56.048 0.111 0.000 1.297 130 H CB -1.148 28.654 29.762 0.067 0.000 1.375 130 H HN 0.322 nan 8.280 nan 0.000 0.509 131 T N 1.554 115.972 114.554 -0.226 0.000 2.788 131 T HA -0.067 4.279 4.350 -0.007 0.000 0.268 131 T C 2.204 176.912 174.700 0.014 0.000 1.044 131 T CA 0.960 63.047 62.100 -0.023 0.000 1.139 131 T CB -0.171 68.663 68.868 -0.056 0.000 0.867 131 T HN 0.078 nan 8.240 nan 0.000 0.454 132 L N 0.978 122.196 121.223 -0.008 0.000 2.072 132 L HA 0.025 4.361 4.340 -0.007 0.000 0.205 132 L C 2.752 179.649 176.870 0.044 0.000 1.079 132 L CA 1.688 56.523 54.840 -0.007 0.000 0.752 132 L CB -1.411 40.629 42.059 -0.032 0.000 0.906 132 L HN 0.209 nan 8.230 nan 0.000 0.436 133 T N -1.047 113.572 114.554 0.108 0.000 2.720 133 T HA -0.218 4.128 4.350 -0.007 0.000 0.268 133 T C 1.757 176.510 174.700 0.089 0.000 1.037 133 T CA 1.509 63.696 62.100 0.145 0.000 1.144 133 T CB -0.066 68.916 68.868 0.189 0.000 0.864 133 T HN 0.198 nan 8.240 nan 0.000 0.444 134 E N 0.999 121.248 120.200 0.081 0.000 2.153 134 E HA -0.057 4.289 4.350 -0.007 0.000 0.194 134 E C 2.357 178.982 176.600 0.041 0.000 0.988 134 E CA 1.058 57.495 56.400 0.062 0.000 0.811 134 E CB -0.432 29.313 29.700 0.076 0.000 0.746 134 E HN 0.307 nan 8.360 nan 0.000 0.466 135 S N -0.191 115.528 115.700 0.031 0.000 2.377 135 S HA 0.025 4.491 4.470 -0.007 0.000 0.223 135 S C 1.749 176.349 174.600 -0.001 0.000 1.030 135 S CA 0.555 58.761 58.200 0.010 0.000 0.970 135 S CB -0.277 62.920 63.200 -0.005 0.000 0.830 135 S HN 0.333 nan 8.310 nan 0.000 0.473 136 L N 1.519 122.743 121.223 0.002 0.000 2.012 136 L HA -0.181 4.154 4.340 -0.007 0.000 0.210 136 L C 2.167 179.041 176.870 0.005 0.000 1.073 136 L CA 1.694 56.527 54.840 -0.011 0.000 0.748 136 L CB -0.377 41.686 42.059 0.007 0.000 0.891 136 L HN 0.294 nan 8.230 nan 0.000 0.431 137 K N -0.255 120.160 120.400 0.025 0.000 2.097 137 K HA -0.178 4.138 4.320 -0.007 0.000 0.206 137 K C 1.891 178.505 176.600 0.023 0.000 1.049 137 K CA 1.700 58.004 56.287 0.028 0.000 0.933 137 K CB -0.056 32.463 32.500 0.031 0.000 0.717 137 K HN 0.510 nan 8.250 nan 0.000 0.442 138 R N -0.531 119.981 120.500 0.019 0.000 2.310 138 R HA 0.130 4.466 4.340 -0.007 0.000 0.202 138 R C 0.999 177.307 176.300 0.014 0.000 0.933 138 R CA 0.689 56.799 56.100 0.017 0.000 1.054 138 R CB 0.120 30.430 30.300 0.017 0.000 0.985 138 R HN 0.179 nan 8.270 nan 0.000 0.489 139 G N 1.584 110.388 108.800 0.008 0.000 2.148 139 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.254 139 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.254 139 G C 0.185 175.077 174.900 -0.013 0.000 0.981 139 G CA 0.418 45.520 45.100 0.003 0.000 0.670 139 G HN 0.381 nan 8.290 nan 0.000 0.528 140 D N -0.785 119.605 120.400 -0.016 0.000 2.310 140 D HA 0.135 4.771 4.640 -0.007 0.000 0.212 140 D C 1.038 177.308 176.300 -0.050 0.000 0.965 140 D CA 1.172 55.158 54.000 -0.023 0.000 0.879 140 D CB 0.580 41.372 40.800 -0.013 0.000 0.921 140 D HN 0.404 nan 8.370 nan 0.000 0.510 141 V N 0.981 120.852 119.914 -0.072 0.000 2.841 141 V HA 0.072 4.188 4.120 -0.007 0.000 0.310 141 V C -0.121 175.850 176.094 -0.205 0.000 1.090 141 V CA -0.626 61.602 62.300 -0.120 0.000 0.930 141 V CB 2.603 34.374 31.823 -0.086 0.000 1.014 141 V HN -0.214 nan 8.190 nan 0.000 0.425 142 D N 3.309 123.482 120.400 -0.379 0.000 2.323 142 D HA 0.347 4.983 4.640 -0.007 0.000 0.209 142 D C 0.366 176.300 176.300 -0.611 0.000 0.973 142 D CA 1.312 54.903 54.000 -0.682 0.000 0.874 142 D CB 1.058 41.128 40.800 -1.217 0.000 0.930 142 D HN 0.706 nan 8.370 nan 0.000 0.521 143 A N 0.188 122.849 122.820 -0.266 0.000 2.549 143 A HA 0.568 4.884 4.320 -0.007 0.000 0.291 143 A C -1.607 175.974 177.584 -0.005 0.000 1.034 143 A CA -0.867 51.136 52.037 -0.057 0.000 0.655 143 A CB 0.672 19.755 19.000 0.137 0.000 1.299 143 A HN 0.095 nan 8.150 nan 0.000 0.427 144 I N -1.645 118.911 120.570 -0.023 0.000 2.827 144 I HA 0.804 4.970 4.170 -0.007 0.000 0.298 144 I C -1.784 174.272 176.117 -0.102 0.000 1.235 144 I CA -1.079 60.183 61.300 -0.063 0.000 1.021 144 I CB 1.967 39.913 38.000 -0.091 0.000 1.259 144 I HN 0.374 nan 8.210 nan 0.000 0.427 145 I N 5.930 126.443 120.570 -0.096 0.000 2.330 145 I HA 0.644 4.810 4.170 -0.007 0.000 0.289 145 I C 0.214 176.249 176.117 -0.137 0.000 1.001 145 I CA -0.295 60.936 61.300 -0.115 0.000 1.193 145 I CB 1.496 39.459 38.000 -0.061 0.000 1.345 145 I HN 0.594 nan 8.210 nan 0.000 0.461 146 V N 2.808 122.604 119.914 -0.197 0.000 3.103 146 V HA 1.054 5.170 4.120 -0.007 0.000 0.311 146 V C -0.725 175.280 176.094 -0.148 0.000 1.322 146 V CA -0.910 61.295 62.300 -0.158 0.000 1.063 146 V CB 1.551 33.230 31.823 -0.240 0.000 1.090 146 V HN 0.749 nan 8.190 nan 0.000 0.462 147 A N -0.285 122.507 122.820 -0.045 0.000 2.430 147 A HA 0.856 5.172 4.320 -0.007 0.000 0.300 147 A C -0.421 177.196 177.584 0.056 0.000 1.124 147 A CA -0.775 51.245 52.037 -0.028 0.000 0.766 147 A CB 1.319 20.321 19.000 0.004 0.000 1.328 147 A HN 0.886 nan 8.150 nan 0.000 0.424 148 E N 0.843 121.065 120.200 0.037 0.000 2.404 148 E HA 0.326 4.672 4.350 -0.007 0.000 0.261 148 E C -2.249 174.400 176.600 0.082 0.000 1.074 148 E CA -1.061 55.385 56.400 0.076 0.000 0.917 148 E CB -0.043 29.678 29.700 0.035 0.000 0.965 148 E HN 0.358 nan 8.360 nan 0.000 0.433 149 P HA 0.316 nan 4.420 nan 0.000 0.285 149 P C -1.062 176.326 177.300 0.146 0.000 1.259 149 P CA -0.275 62.873 63.100 0.081 0.000 0.794 149 P CB 0.313 32.033 31.700 0.034 0.000 0.940 150 F N 2.165 122.104 119.950 -0.018 0.000 2.617 150 F HA 0.384 4.907 4.527 -0.006 0.000 0.325 150 F C -1.009 174.774 175.800 -0.028 0.000 1.179 150 F CA -0.228 57.760 58.000 -0.020 0.000 0.965 150 F CB 1.804 40.788 39.000 -0.027 0.000 1.232 150 F HN 0.215 nan 8.300 nan 0.000 0.461 151 Q N 4.891 124.509 119.800 -0.303 0.000 2.268 151 Q HA 0.378 4.714 4.340 -0.007 0.000 0.266 151 Q C -1.686 174.134 176.000 -0.300 0.000 1.006 151 Q CA -0.904 54.799 55.803 -0.167 0.000 0.824 151 Q CB 2.935 31.624 28.738 -0.081 0.000 1.306 151 Q HN 0.620 nan 8.270 nan 0.000 0.424 152 E N 2.468 122.564 120.200 -0.174 0.000 2.321 152 E HA 0.404 4.750 4.350 -0.007 0.000 0.281 152 E C -2.809 173.761 176.600 -0.049 0.000 0.910 152 E CA -1.877 54.432 56.400 -0.153 0.000 0.770 152 E CB 1.885 31.473 29.700 -0.187 0.000 1.225 152 E HN 0.175 nan 8.360 nan 0.000 0.417 153 P HA 0.229 nan 4.420 nan 0.000 0.267 153 P C 0.399 177.694 177.300 -0.008 0.000 1.205 153 P CA 0.730 63.817 63.100 -0.022 0.000 0.765 153 P CB 0.849 32.536 31.700 -0.023 0.000 0.828 154 G N 2.416 111.215 108.800 -0.002 0.000 2.168 154 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.257 154 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.257 154 G C 0.009 174.909 174.900 -0.001 0.000 0.997 154 G CA -0.320 44.783 45.100 0.006 0.000 0.708 154 G HN 0.463 nan 8.290 nan 0.000 0.520 155 I N 0.549 121.113 120.570 -0.009 0.000 2.474 155 I HA 0.551 4.717 4.170 -0.007 0.000 0.294 155 I C 0.492 176.543 176.117 -0.109 0.000 1.005 155 I CA -1.390 59.888 61.300 -0.037 0.000 1.113 155 I CB 1.681 39.730 38.000 0.081 0.000 1.289 155 I HN -0.083 nan 8.210 nan 0.000 0.436 156 V N 3.972 123.682 119.914 -0.340 0.000 2.630 156 V HA 0.727 4.843 4.120 -0.007 0.000 0.305 156 V C 0.296 176.084 176.094 -0.510 0.000 1.046 156 V CA -0.616 61.435 62.300 -0.416 0.000 0.934 156 V CB 1.795 33.307 31.823 -0.518 0.000 1.003 156 V HN 0.907 nan 8.190 nan 0.000 0.451 157 T N 0.296 114.706 114.554 -0.241 0.000 2.887 157 T HA 0.734 5.080 4.350 -0.007 0.000 0.288 157 T C -0.870 173.801 174.700 -0.048 0.000 1.021 157 T CA -0.763 61.236 62.100 -0.168 0.000 1.000 157 T CB 2.054 70.854 68.868 -0.112 0.000 1.034 157 T HN 0.730 nan 8.240 nan 0.000 0.467 158 E N 2.663 122.871 120.200 0.013 0.000 2.218 158 E HA 0.396 4.742 4.350 -0.007 0.000 0.263 158 E C -2.786 173.816 176.600 0.004 0.000 0.879 158 E CA -2.373 54.056 56.400 0.048 0.000 0.762 158 E CB 2.133 31.907 29.700 0.124 0.000 1.166 158 E HN 0.440 nan 8.360 nan 0.000 0.415 159 P HA -0.043 nan 4.420 nan 0.000 0.267 159 P C -0.191 177.097 177.300 -0.019 0.000 1.201 159 P CA 0.393 63.469 63.100 -0.040 0.000 0.775 159 P CB 0.788 32.478 31.700 -0.017 0.000 0.854 160 L N 0.677 121.850 121.223 -0.082 0.000 2.691 160 L HA 0.297 4.633 4.340 -0.007 0.000 0.185 160 L C -0.027 176.885 176.870 0.070 0.000 1.081 160 L CA 0.169 55.018 54.840 0.016 0.000 0.865 160 L CB -0.092 41.928 42.059 -0.065 0.000 1.370 160 L HN 0.429 nan 8.230 nan 0.000 0.488 161 Y N -2.735 117.482 120.300 -0.139 0.000 2.624 161 Y HA 0.650 5.196 4.550 -0.005 0.000 0.334 161 Y C -1.764 174.014 175.900 -0.203 0.000 1.155 161 Y CA -1.653 56.283 58.100 -0.273 0.000 1.046 161 Y CB 0.619 38.690 38.460 -0.649 0.000 1.316 161 Y HN -0.227 nan 8.280 nan 0.000 0.457 162 D N 1.366 121.763 120.400 -0.005 0.000 2.175 162 D HA 0.333 4.969 4.640 -0.007 0.000 0.248 162 D C -1.137 175.155 176.300 -0.013 0.000 1.047 162 D CA -0.334 53.644 54.000 -0.037 0.000 0.883 162 D CB 1.896 42.671 40.800 -0.042 0.000 1.180 162 D HN 0.708 nan 8.370 nan 0.000 0.438 163 E N 2.057 122.208 120.200 -0.083 0.000 2.316 163 E HA 0.330 4.676 4.350 -0.007 0.000 0.254 163 E C -2.708 173.697 176.600 -0.325 0.000 0.902 163 E CA -2.173 54.130 56.400 -0.161 0.000 0.801 163 E CB 1.697 31.331 29.700 -0.109 0.000 1.270 163 E HN 0.031 nan 8.360 nan 0.000 0.414 164 P HA 0.105 nan 4.420 nan 0.000 0.271 164 P C -0.991 176.016 177.300 -0.489 0.000 1.233 164 P CA 0.085 62.985 63.100 -0.333 0.000 0.789 164 P CB 0.404 31.888 31.700 -0.359 0.000 0.951 165 F N 0.172 119.991 119.950 -0.219 0.000 2.470 165 F HA 0.557 5.080 4.527 -0.007 0.000 0.329 165 F C 0.102 175.807 175.800 -0.158 0.000 1.072 165 F CA 0.010 57.987 58.000 -0.039 0.000 0.989 165 F CB 0.905 39.995 39.000 0.150 0.000 1.193 165 F HN 0.139 nan 8.300 nan 0.000 0.481 166 F N 0.732 120.896 119.950 0.356 0.000 2.563 166 F HA 0.606 5.130 4.527 -0.005 0.000 0.316 166 F C -0.450 175.282 175.800 -0.114 0.000 1.076 166 F CA -1.222 56.787 58.000 0.016 0.000 0.921 166 F CB 1.486 40.492 39.000 0.010 0.000 1.209 166 F HN -0.024 nan 8.300 nan 0.000 0.462 167 V N 3.831 123.613 119.914 -0.220 0.000 2.649 167 V HA 0.386 4.502 4.120 -0.007 0.000 0.292 167 V C 0.018 176.086 176.094 -0.044 0.000 1.055 167 V CA -0.477 61.721 62.300 -0.170 0.000 1.023 167 V CB 1.233 32.907 31.823 -0.247 0.000 0.992 167 V HN 0.604 nan 8.190 nan 0.000 0.480 168 I N 3.368 123.883 120.570 -0.093 0.000 2.545 168 I HA 0.922 5.088 4.170 -0.007 0.000 0.292 168 I C -0.624 175.382 176.117 -0.184 0.000 1.040 168 I CA -0.867 60.368 61.300 -0.108 0.000 1.068 168 I CB 2.218 40.045 38.000 -0.289 0.000 1.251 168 I HN 0.436 nan 8.210 nan 0.000 0.424 169 V N 1.977 121.820 119.914 -0.119 0.000 3.007 169 V HA 0.739 4.855 4.120 -0.007 0.000 0.311 169 V C -2.830 173.267 176.094 0.006 0.000 1.120 169 V CA -2.444 59.728 62.300 -0.212 0.000 0.980 169 V CB 1.450 32.979 31.823 -0.491 0.000 1.033 169 V HN 0.644 nan 8.190 nan 0.000 0.429 170 P HA 0.071 nan 4.420 nan 0.000 0.267 170 P C -0.583 176.795 177.300 0.130 0.000 1.201 170 P CA 0.036 63.203 63.100 0.111 0.000 0.775 170 P CB 0.278 32.039 31.700 0.102 0.000 0.854 171 K N 2.068 122.534 120.400 0.111 0.000 2.430 171 K HA 0.141 4.457 4.320 -0.007 0.000 0.280 171 K C 1.403 178.052 176.600 0.081 0.000 1.063 171 K CA 1.359 57.697 56.287 0.085 0.000 1.071 171 K CB -0.982 31.549 32.500 0.052 0.000 0.899 171 K HN 0.894 nan 8.250 nan 0.000 0.473 172 G N 1.839 110.693 108.800 0.090 0.000 2.179 172 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.220 172 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.220 172 G C 0.175 175.125 174.900 0.084 0.000 0.990 172 G CA -0.059 45.085 45.100 0.072 0.000 0.646 172 G HN 0.764 nan 8.290 nan 0.000 0.517 173 H N 1.608 120.692 119.070 0.023 0.000 2.771 173 H HA 0.390 4.942 4.556 -0.007 0.000 0.364 173 H C 2.083 177.452 175.328 0.068 0.000 1.133 173 H CA 1.076 57.126 56.048 0.004 0.000 1.423 173 H CB 1.379 31.108 29.762 -0.055 0.000 1.425 173 H HN 0.333 nan 8.280 nan 0.000 0.606 174 S N 3.895 119.611 115.700 0.026 0.000 2.370 174 S HA -0.178 4.288 4.470 -0.007 0.000 0.226 174 S C 2.122 176.993 174.600 0.452 0.000 1.033 174 S CA 1.073 59.401 58.200 0.213 0.000 1.011 174 S CB -0.798 62.495 63.200 0.155 0.000 0.852 174 S HN 0.679 nan 8.310 nan 0.000 0.457 175 F N 2.034 122.205 119.950 0.369 0.000 2.411 175 F HA -0.084 4.439 4.527 -0.008 0.000 0.299 175 F C 2.631 178.489 175.800 0.097 0.000 1.077 175 F CA 0.974 59.079 58.000 0.175 0.000 1.439 175 F CB -0.286 38.752 39.000 0.063 0.000 1.085 175 F HN 0.371 nan 8.300 nan 0.000 0.564 176 E N 0.211 120.590 120.200 0.298 0.000 2.150 176 E HA -0.232 4.114 4.350 -0.007 0.000 0.193 176 E C 1.710 178.377 176.600 0.110 0.000 0.985 176 E CA 0.994 57.496 56.400 0.170 0.000 0.814 176 E CB -0.043 29.744 29.700 0.145 0.000 0.752 176 E HN 0.403 nan 8.360 nan 0.000 0.466 177 E N -0.111 120.151 120.200 0.103 0.000 2.479 177 E HA 0.018 4.364 4.350 -0.007 0.000 0.193 177 E C -0.283 176.342 176.600 0.041 0.000 1.049 177 E CA -0.237 56.200 56.400 0.061 0.000 0.870 177 E CB 0.366 30.097 29.700 0.052 0.000 0.944 177 E HN -0.020 nan 8.360 nan 0.000 0.492 178 L N 1.779 123.027 121.223 0.042 0.000 2.467 178 L HA -0.045 4.290 4.340 -0.007 0.000 0.270 178 L C 1.081 177.947 176.870 -0.007 0.000 1.205 178 L CA 0.426 55.258 54.840 -0.013 0.000 0.828 178 L CB 0.527 42.529 42.059 -0.094 0.000 1.101 178 L HN 0.116 nan 8.230 nan 0.000 0.479 179 D N 2.079 122.468 120.400 -0.019 0.000 1.706 179 D HA -0.109 4.527 4.640 -0.007 0.000 0.299 179 D C 0.392 176.692 176.300 0.001 0.000 1.173 179 D CA 1.429 55.425 54.000 -0.005 0.000 1.020 179 D CB 0.037 40.833 40.800 -0.007 0.000 1.690 179 D HN 0.558 nan 8.370 nan 0.000 0.585 180 A N 0.597 123.418 122.820 0.003 0.000 3.041 180 A HA 0.406 4.722 4.320 -0.007 0.000 0.307 180 A C -0.317 177.261 177.584 -0.010 0.000 1.116 180 A CA -0.423 51.623 52.037 0.016 0.000 1.001 180 A CB 0.078 19.108 19.000 0.050 0.000 1.112 180 A HN 0.109 nan 8.150 nan 0.000 0.556 181 V N 1.357 121.232 119.914 -0.065 0.000 2.339 181 V HA 0.457 4.573 4.120 -0.007 0.000 0.261 181 V C 0.037 176.021 176.094 -0.184 0.000 1.058 181 V CA 0.138 62.374 62.300 -0.106 0.000 0.897 181 V CB 0.195 31.934 31.823 -0.139 0.000 1.052 181 V HN 0.451 nan 8.190 nan 0.000 0.480 182 S N 6.514 122.180 115.700 -0.057 0.000 2.446 182 S HA 0.379 4.845 4.470 -0.007 0.000 0.230 182 S C -2.321 172.415 174.600 0.226 0.000 1.051 182 S CA -0.476 57.734 58.200 0.015 0.000 1.113 182 S CB 2.364 65.530 63.200 -0.058 0.000 1.184 182 S HN 0.533 nan 8.310 nan 0.000 0.435 183 P HA 0.247 nan 4.420 nan 0.000 0.208 183 P C 0.087 177.456 177.300 0.115 0.000 1.131 183 P CA 0.495 63.664 63.100 0.116 0.000 0.906 183 P CB 0.374 32.102 31.700 0.047 0.000 0.764 187 G N 0.135 108.997 108.800 0.105 0.000 2.572 187 G HA2 -0.043 3.912 3.960 -0.007 0.000 0.216 187 G HA3 -0.043 3.912 3.960 -0.007 0.000 0.216 187 G C 1.062 176.001 174.900 0.064 0.000 1.133 187 G CA 0.622 45.761 45.100 0.065 0.000 0.791 187 G HN 0.410 nan 8.290 nan 0.000 0.538 188 E N 0.181 120.435 120.200 0.092 0.000 2.489 188 E HA 0.124 4.470 4.350 -0.007 0.000 0.193 188 E C 0.290 176.933 176.600 0.072 0.000 1.057 188 E CA 0.167 56.617 56.400 0.083 0.000 0.866 188 E CB 0.667 30.432 29.700 0.107 0.000 0.916 188 E HN 0.426 nan 8.360 nan 0.000 0.500 189 E N 0.543 120.784 120.200 0.068 0.000 2.235 189 E HA 0.181 4.526 4.350 -0.007 0.000 0.265 189 E C -0.897 175.708 176.600 0.008 0.000 0.940 189 E CA -0.759 55.658 56.400 0.029 0.000 0.819 189 E CB 1.227 30.919 29.700 -0.015 0.000 1.206 189 E HN -0.269 nan 8.360 nan 0.000 0.409 190 Q N 1.128 120.925 119.800 -0.004 0.000 2.300 190 Q HA 0.243 4.579 4.340 -0.007 0.000 0.262 190 Q C -1.387 174.597 176.000 -0.026 0.000 1.109 190 Q CA 0.092 55.888 55.803 -0.011 0.000 0.905 190 Q CB 0.431 29.163 28.738 -0.010 0.000 1.280 190 Q HN 0.215 nan 8.270 nan 0.000 0.426 191 V N 5.534 125.436 119.914 -0.021 0.000 2.313 191 V HA 0.209 4.325 4.120 -0.007 0.000 0.278 191 V C -0.439 175.637 176.094 -0.029 0.000 1.017 191 V CA -0.989 61.294 62.300 -0.029 0.000 0.823 191 V CB 1.072 32.888 31.823 -0.012 0.000 1.010 191 V HN 0.612 nan 8.190 nan 0.000 0.443 192 L N 6.914 128.114 121.223 -0.039 0.000 2.455 192 L HA 0.389 4.725 4.340 -0.007 0.000 0.272 192 L C -0.103 176.749 176.870 -0.030 0.000 1.174 192 L CA 0.655 55.475 54.840 -0.034 0.000 0.869 192 L CB 0.549 42.581 42.059 -0.044 0.000 1.130 192 L HN 0.649 nan 8.230 nan 0.000 0.474 193 L N 2.490 123.701 121.223 -0.020 0.000 2.376 193 L HA 0.622 4.958 4.340 -0.007 0.000 0.258 193 L C -0.713 176.156 176.870 -0.001 0.000 1.013 193 L CA -1.092 53.737 54.840 -0.017 0.000 0.822 193 L CB 1.800 43.844 42.059 -0.026 0.000 1.388 193 L HN 0.301 nan 8.230 nan 0.000 0.413 194 L N 1.388 122.619 121.223 0.013 0.000 2.473 194 L HA 0.262 4.598 4.340 -0.007 0.000 0.268 194 L C 1.022 177.911 176.870 0.033 0.000 1.215 194 L CA -0.005 54.858 54.840 0.037 0.000 0.823 194 L CB 1.328 43.431 42.059 0.072 0.000 1.099 194 L HN 0.877 nan 8.230 nan 0.000 0.483 195 T N -1.252 113.326 114.554 0.040 0.000 2.766 195 T HA 0.072 4.418 4.350 -0.007 0.000 0.295 195 T C 0.053 174.763 174.700 0.017 0.000 1.024 195 T CA -0.835 61.278 62.100 0.022 0.000 1.018 195 T CB 0.671 69.550 68.868 0.018 0.000 1.002 195 T HN 0.643 nan 8.240 nan 0.000 0.532 196 E N -0.060 120.125 120.200 -0.025 0.000 2.415 196 E HA 0.323 4.669 4.350 -0.007 0.000 0.263 196 E C 1.232 177.754 176.600 -0.129 0.000 0.995 196 E CA 0.599 56.968 56.400 -0.052 0.000 0.915 196 E CB -0.498 29.163 29.700 -0.066 0.000 0.951 196 E HN 1.044 nan 8.360 nan 0.000 0.449 197 G N 4.167 112.923 108.800 -0.074 0.000 2.278 197 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.210 197 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.210 197 G C -0.226 174.806 174.900 0.220 0.000 1.000 197 G CA -0.113 44.913 45.100 -0.123 0.000 0.635 197 G HN 0.605 nan 8.290 nan 0.000 0.495 198 N N 2.087 120.927 118.700 0.234 0.000 2.408 198 N HA 0.421 5.157 4.740 -0.007 0.000 0.257 198 N C 1.358 176.976 175.510 0.181 0.000 1.064 198 N CA 0.496 53.712 53.050 0.277 0.000 0.952 198 N CB 0.684 39.310 38.487 0.232 0.000 1.093 198 N HN 0.787 nan 8.380 nan 0.000 0.490 202 D N 1.090 121.483 120.400 -0.013 0.000 2.194 202 D HA -0.058 4.578 4.640 -0.007 0.000 0.204 202 D C 1.587 177.855 176.300 -0.054 0.000 0.964 202 D CA 1.027 55.012 54.000 -0.026 0.000 0.846 202 D CB 0.134 40.932 40.800 -0.003 0.000 0.962 202 D HN 0.346 nan 8.370 nan 0.000 0.490 203 Q N 0.290 120.056 119.800 -0.057 0.000 2.079 203 Q HA -0.084 4.252 4.340 -0.007 0.000 0.200 203 Q C 2.213 178.070 176.000 -0.239 0.000 0.974 203 Q CA 0.954 56.700 55.803 -0.093 0.000 0.840 203 Q CB -0.015 28.721 28.738 -0.002 0.000 0.898 203 Q HN 0.199 nan 8.270 nan 0.000 0.430 204 V N 1.098 120.818 119.914 -0.322 0.000 2.295 204 V HA -0.258 3.858 4.120 -0.007 0.000 0.246 204 V C 2.216 178.191 176.094 -0.199 0.000 1.049 204 V CA 1.538 63.625 62.300 -0.356 0.000 1.024 204 V CB -0.694 30.950 31.823 -0.300 0.000 0.648 204 V HN 0.316 nan 8.190 nan 0.000 0.447 205 L N 1.169 122.313 121.223 -0.132 0.000 1.970 205 L HA -0.212 4.124 4.340 -0.007 0.000 0.212 205 L C 2.783 179.601 176.870 -0.087 0.000 1.071 205 L CA 2.248 57.036 54.840 -0.087 0.000 0.751 205 L CB -0.868 41.155 42.059 -0.059 0.000 0.889 205 L HN 0.574 nan 8.230 nan 0.000 0.432 206 S N -1.720 113.928 115.700 -0.087 0.000 2.447 206 S HA -0.172 4.294 4.470 -0.007 0.000 0.233 206 S C 2.083 176.628 174.600 -0.091 0.000 1.006 206 S CA 1.208 59.364 58.200 -0.073 0.000 0.957 206 S CB -0.245 62.922 63.200 -0.056 0.000 0.773 206 S HN 0.413 nan 8.310 nan 0.000 0.507 207 S N 0.225 115.844 115.700 -0.135 0.000 2.335 207 S HA -0.021 4.445 4.470 -0.007 0.000 0.216 207 S C 1.360 175.879 174.600 -0.134 0.000 1.032 207 S CA 0.850 58.948 58.200 -0.170 0.000 1.000 207 S CB -0.958 62.072 63.200 -0.283 0.000 0.928 207 S HN 0.733 nan 8.310 nan 0.000 0.434 208 C N -0.188 119.041 119.300 -0.118 0.000 2.644 208 C HA 0.714 5.170 4.460 -0.007 0.000 0.330 208 C C 1.791 176.752 174.990 -0.048 0.000 1.606 208 C CA 0.098 59.076 59.018 -0.066 0.000 2.115 208 C CB 1.215 28.933 27.740 -0.036 0.000 1.990 208 C HN 0.705 nan 8.230 nan 0.000 0.581 209 S N -1.456 114.228 115.700 -0.027 0.000 2.597 209 S HA 0.044 4.510 4.470 -0.007 0.000 0.275 209 S C 1.092 175.686 174.600 -0.011 0.000 1.040 209 S CA -0.201 57.986 58.200 -0.022 0.000 1.187 209 S CB -0.232 62.956 63.200 -0.021 0.000 0.988 209 S HN 0.800 nan 8.310 nan 0.000 0.490 210 E N 1.708 121.908 120.200 -0.001 0.000 2.396 210 E HA -0.021 4.325 4.350 -0.007 0.000 0.200 210 E C 1.175 177.779 176.600 0.006 0.000 1.023 210 E CA 0.821 57.225 56.400 0.008 0.000 0.857 210 E CB -0.223 29.490 29.700 0.021 0.000 0.775 210 E HN 0.474 nan 8.360 nan 0.000 0.525 211 L N -0.470 120.753 121.223 -0.001 0.000 2.357 211 L HA 0.144 4.480 4.340 -0.007 0.000 0.211 211 L C 2.406 179.267 176.870 -0.014 0.000 1.075 211 L CA 0.398 55.234 54.840 -0.006 0.000 0.830 211 L CB -0.111 41.941 42.059 -0.012 0.000 0.996 211 L HN 0.066 nan 8.230 nan 0.000 0.467 212 A N 0.539 123.348 122.820 -0.019 0.000 1.968 212 A HA -0.043 4.273 4.320 -0.007 0.000 0.217 212 A C 2.538 180.113 177.584 -0.015 0.000 1.169 212 A CA 1.390 53.414 52.037 -0.020 0.000 0.638 212 A CB -0.459 18.527 19.000 -0.024 0.000 0.812 212 A HN 0.335 nan 8.150 nan 0.000 0.446 213 A N 0.581 123.394 122.820 -0.010 0.000 1.892 213 A HA -0.241 4.075 4.320 -0.007 0.000 0.218 213 A C 2.089 179.669 177.584 -0.007 0.000 1.188 213 A CA 1.994 54.027 52.037 -0.007 0.000 0.631 213 A CB -0.527 18.471 19.000 -0.003 0.000 0.822 213 A HN 0.566 nan 8.150 nan 0.000 0.447 214 K N -0.823 119.573 120.400 -0.005 0.000 2.103 214 K HA -0.197 4.119 4.320 -0.007 0.000 0.207 214 K C 2.370 178.965 176.600 -0.008 0.000 1.048 214 K CA 1.513 57.797 56.287 -0.005 0.000 0.930 214 K CB -0.188 32.309 32.500 -0.004 0.000 0.716 214 K HN 0.616 nan 8.250 nan 0.000 0.444 215 Q N 0.862 120.655 119.800 -0.011 0.000 2.079 215 Q HA -0.116 4.220 4.340 -0.007 0.000 0.200 215 Q C 2.070 178.062 176.000 -0.013 0.000 0.974 215 Q CA 1.261 57.056 55.803 -0.014 0.000 0.840 215 Q CB 0.114 28.842 28.738 -0.017 0.000 0.898 215 Q HN 0.260 nan 8.270 nan 0.000 0.430 216 R N 0.079 120.571 120.500 -0.013 0.000 2.117 216 R HA -0.173 4.163 4.340 -0.007 0.000 0.243 216 R C 2.194 178.488 176.300 -0.010 0.000 1.143 216 R CA 1.172 57.265 56.100 -0.012 0.000 0.968 216 R CB -0.266 30.027 30.300 -0.011 0.000 0.863 216 R HN 0.260 nan 8.270 nan 0.000 0.444 217 I N 0.363 120.928 120.570 -0.009 0.000 2.070 217 I HA -0.231 3.935 4.170 -0.007 0.000 0.224 217 I C 1.728 177.841 176.117 -0.008 0.000 1.049 217 I CA 1.633 62.928 61.300 -0.007 0.000 1.334 217 I CB -0.864 37.132 38.000 -0.005 0.000 1.095 217 I HN 0.140 nan 8.210 nan 0.000 0.391 218 Q N 0.066 119.861 119.800 -0.008 0.000 2.159 218 Q HA 0.305 4.641 4.340 -0.007 0.000 0.217 218 Q C 0.467 176.461 176.000 -0.010 0.000 0.818 218 Q CA -0.190 55.608 55.803 -0.008 0.000 1.008 218 Q CB 0.511 29.245 28.738 -0.007 0.000 1.148 218 Q HN 0.535 nan 8.270 nan 0.000 0.491 219 G N -0.030 108.763 108.800 -0.011 0.000 2.732 219 G HA2 0.186 4.142 3.960 -0.007 0.000 0.244 219 G HA3 0.186 4.142 3.960 -0.007 0.000 0.244 219 G C 0.217 175.108 174.900 -0.015 0.000 1.226 219 G CA 0.146 45.239 45.100 -0.013 0.000 0.860 219 G HN 0.524 nan 8.290 nan 0.000 0.583 220 L N -1.319 119.895 121.223 -0.016 0.000 4.892 220 L HA -0.225 4.111 4.340 -0.007 0.000 0.403 220 L C 1.505 178.364 176.870 -0.017 0.000 0.913 220 L CA 2.110 56.939 54.840 -0.018 0.000 1.653 220 L CB -1.227 40.819 42.059 -0.022 0.000 1.780 220 L HN 0.815 nan 8.230 nan 0.000 0.597 221 T N -3.516 111.030 114.554 -0.014 0.000 3.491 221 T HA 0.056 4.401 4.350 -0.007 0.000 0.284 221 T C 0.891 175.586 174.700 -0.009 0.000 0.905 221 T CA 0.396 62.490 62.100 -0.011 0.000 1.017 221 T CB -0.027 68.834 68.868 -0.011 0.000 1.202 221 T HN 0.332 nan 8.240 nan 0.000 0.518 222 N N 2.500 121.195 118.700 -0.009 0.000 2.289 222 N HA -0.079 4.657 4.740 -0.007 0.000 0.184 222 N C 0.716 176.222 175.510 -0.007 0.000 1.016 222 N CA 1.537 54.583 53.050 -0.007 0.000 0.872 222 N CB -0.291 38.192 38.487 -0.007 0.000 0.973 222 N HN 0.500 nan 8.380 nan 0.000 0.433 223 T N -0.435 114.114 114.554 -0.009 0.000 2.939 223 T HA -0.003 4.343 4.350 -0.007 0.000 0.319 223 T C 0.234 174.929 174.700 -0.008 0.000 1.082 223 T CA -0.552 61.542 62.100 -0.009 0.000 1.133 223 T CB 0.764 69.625 68.868 -0.012 0.000 1.019 223 T HN 0.193 nan 8.240 nan 0.000 0.548 224 L N 3.609 124.826 121.223 -0.009 0.000 2.312 224 L HA 0.321 4.657 4.340 -0.007 0.000 0.287 224 L C 0.103 176.967 176.870 -0.010 0.000 1.091 224 L CA 0.187 55.022 54.840 -0.009 0.000 0.846 224 L CB -0.353 41.700 42.059 -0.010 0.000 1.219 224 L HN 0.876 nan 8.230 nan 0.000 0.439 225 Q N 3.403 123.199 119.800 -0.006 0.000 2.416 225 Q HA 0.856 5.192 4.340 -0.007 0.000 0.281 225 Q C -0.980 175.020 176.000 0.001 0.000 1.067 225 Q CA -1.073 54.728 55.803 -0.004 0.000 0.809 225 Q CB 1.987 30.723 28.738 -0.003 0.000 1.418 225 Q HN 0.588 nan 8.270 nan 0.000 0.411 226 G N 0.040 108.843 108.800 0.005 0.000 2.591 226 G HA2 0.403 4.359 3.960 -0.007 0.000 0.306 226 G HA3 0.403 4.359 3.960 -0.007 0.000 0.306 226 G C 0.355 175.265 174.900 0.016 0.000 1.334 226 G CA -0.422 44.685 45.100 0.011 0.000 0.981 226 G HN 0.702 nan 8.290 nan 0.000 0.491 227 S N -0.314 115.393 115.700 0.011 0.000 2.474 227 S HA 0.120 4.586 4.470 -0.007 0.000 0.235 227 S C 1.128 175.722 174.600 -0.011 0.000 0.997 227 S CA 0.817 59.020 58.200 0.005 0.000 0.949 227 S CB -0.249 62.944 63.200 -0.012 0.000 0.766 227 S HN 1.538 nan 8.310 nan 0.000 0.517 228 S N -0.733 114.971 115.700 0.006 0.000 2.536 228 S HA 0.574 5.040 4.470 -0.007 0.000 0.271 228 S C 0.387 175.023 174.600 0.059 0.000 1.134 228 S CA -0.950 57.261 58.200 0.020 0.000 0.897 228 S CB 0.580 63.777 63.200 -0.005 0.000 1.094 228 S HN 0.095 nan 8.310 nan 0.000 0.473 229 I N 1.622 122.251 120.570 0.099 0.000 2.381 229 I HA -0.247 3.919 4.170 -0.007 0.000 0.255 229 I C 2.605 178.769 176.117 0.079 0.000 1.140 229 I CA 1.734 63.098 61.300 0.106 0.000 1.404 229 I CB -0.472 37.650 38.000 0.204 0.000 1.075 229 I HN 0.823 nan 8.210 nan 0.000 0.433 230 N N 0.725 119.493 118.700 0.114 0.000 2.106 230 N HA -0.183 4.553 4.740 -0.007 0.000 0.188 230 N C 1.887 177.523 175.510 0.209 0.000 1.029 230 N CA 2.407 55.551 53.050 0.157 0.000 0.848 230 N CB -0.308 38.281 38.487 0.169 0.000 1.007 230 N HN 0.428 nan 8.380 nan 0.000 0.423 231 T N -1.549 113.089 114.554 0.139 0.000 2.857 231 T HA 0.043 4.389 4.350 -0.007 0.000 0.266 231 T C 2.172 176.919 174.700 0.078 0.000 1.048 231 T CA 0.889 63.069 62.100 0.133 0.000 1.139 231 T CB -0.551 68.361 68.868 0.073 0.000 0.874 231 T HN 0.198 nan 8.240 nan 0.000 0.455 232 I N 2.502 123.085 120.570 0.021 0.000 2.179 232 I HA -0.202 3.964 4.170 -0.007 0.000 0.242 232 I C 3.083 179.126 176.117 -0.122 0.000 1.088 232 I CA 1.737 63.014 61.300 -0.037 0.000 1.357 232 I CB -0.401 37.575 38.000 -0.040 0.000 1.051 232 I HN 0.331 nan 8.210 nan 0.000 0.409 233 R N 0.377 120.755 120.500 -0.204 0.000 2.127 233 R HA -0.106 4.230 4.340 -0.007 0.000 0.238 233 R C 0.929 177.070 176.300 -0.266 0.000 1.134 233 R CA 1.006 56.864 56.100 -0.402 0.000 0.975 233 R CB -0.782 29.295 30.300 -0.371 0.000 0.865 233 R HN 0.378 nan 8.270 nan 0.000 0.447 237 A N 0.629 123.517 122.820 0.115 0.000 2.030 237 A HA 0.036 4.352 4.320 -0.007 0.000 0.215 237 A C 2.162 179.828 177.584 0.137 0.000 1.164 237 A CA 1.712 53.885 52.037 0.225 0.000 0.697 237 A CB -0.227 18.993 19.000 0.366 0.000 0.827 237 A HN 0.839 nan 8.150 nan 0.000 0.457 238 S N -1.995 113.770 115.700 0.108 0.000 2.489 238 S HA 0.348 4.814 4.470 -0.007 0.000 0.228 238 S C 1.449 176.082 174.600 0.054 0.000 0.995 238 S CA 1.434 59.680 58.200 0.077 0.000 0.934 238 S CB 0.043 63.285 63.200 0.070 0.000 0.771 238 S HN 1.683 nan 8.310 nan 0.000 0.522 239 G N 0.624 109.455 108.800 0.051 0.000 2.480 239 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.193 239 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.193 239 G C 0.601 175.517 174.900 0.026 0.000 1.004 239 G CA 0.142 45.265 45.100 0.038 0.000 0.696 239 G HN 0.333 nan 8.290 nan 0.000 0.478 240 L N 0.935 122.170 121.223 0.021 0.000 2.051 240 L HA 0.353 4.689 4.340 -0.007 0.000 0.214 240 L C 1.347 178.217 176.870 -0.000 0.000 1.076 240 L CA 3.419 58.265 54.840 0.010 0.000 0.758 240 L CB -0.810 41.255 42.059 0.009 0.000 0.890 240 L HN 1.367 nan 8.230 nan 0.000 0.433 241 A N -2.018 120.796 122.820 -0.010 0.000 2.552 241 A HA 0.487 4.803 4.320 -0.007 0.000 0.308 241 A C -0.895 176.652 177.584 -0.062 0.000 1.114 241 A CA -0.063 51.958 52.037 -0.026 0.000 0.610 241 A CB 0.476 19.457 19.000 -0.031 0.000 1.402 241 A HN 0.185 nan 8.150 nan 0.000 0.563 242 I N -2.444 118.066 120.570 -0.100 0.000 3.023 242 I HA 0.942 5.108 4.170 -0.007 0.000 0.312 242 I C -0.204 175.831 176.117 -0.136 0.000 1.056 242 I CA -0.599 60.598 61.300 -0.173 0.000 1.033 242 I CB 2.042 39.857 38.000 -0.308 0.000 1.233 242 I HN 0.802 nan 8.210 nan 0.000 0.462 243 S N 1.666 117.276 115.700 -0.149 0.000 2.688 243 S HA 0.774 5.239 4.470 -0.007 0.000 0.275 243 S C -1.629 172.938 174.600 -0.055 0.000 1.175 243 S CA -0.511 57.629 58.200 -0.099 0.000 0.818 243 S CB 1.990 65.119 63.200 -0.117 0.000 1.157 243 S HN 0.591 nan 8.310 nan 0.000 0.482 244 V N 2.390 122.303 119.914 -0.002 0.000 2.483 244 V HA 0.592 4.708 4.120 -0.007 0.000 0.297 244 V C -0.851 175.343 176.094 0.167 0.000 1.027 244 V CA -0.459 61.898 62.300 0.095 0.000 0.855 244 V CB 1.127 33.011 31.823 0.103 0.000 0.995 244 V HN 0.725 nan 8.190 nan 0.000 0.424 245 L N 6.306 127.704 121.223 0.292 0.000 2.341 245 L HA 0.641 4.977 4.340 -0.007 0.000 0.267 245 L C -2.537 174.587 176.870 0.424 0.000 1.009 245 L CA -2.068 52.956 54.840 0.306 0.000 0.819 245 L CB 3.300 45.434 42.059 0.124 0.000 1.323 245 L HN 0.410 nan 8.230 nan 0.000 0.425 246 P HA 0.109 nan 4.420 nan 0.000 0.275 246 P C 0.024 177.266 177.300 -0.096 0.000 1.227 246 P CA -0.266 62.702 63.100 -0.220 0.000 0.781 246 P CB 1.129 32.692 31.700 -0.228 0.000 0.906 247 A N 3.182 125.961 122.820 -0.069 0.000 1.917 247 A HA -0.212 4.104 4.320 -0.007 0.000 0.219 247 A C 1.904 179.418 177.584 -0.118 0.000 1.182 247 A CA 2.694 54.806 52.037 0.126 0.000 0.633 247 A CB -2.074 17.033 19.000 0.179 0.000 0.819 247 A HN 0.625 nan 8.150 nan 0.000 0.448 248 T N -3.115 111.252 114.554 -0.311 0.000 3.163 248 T HA 0.343 4.689 4.350 -0.007 0.000 0.260 248 T C 1.364 175.801 174.700 -0.437 0.000 1.156 248 T CA 1.129 62.982 62.100 -0.412 0.000 1.072 248 T CB -0.162 68.505 68.868 -0.335 0.000 0.937 248 T HN 0.560 nan 8.240 nan 0.000 0.528 249 A N 0.906 123.363 122.820 -0.604 0.000 2.218 249 A HA 0.497 4.813 4.320 -0.007 0.000 0.209 249 A C 0.989 178.526 177.584 -0.078 0.000 1.168 249 A CA -0.205 51.402 52.037 -0.716 0.000 0.804 249 A CB -0.207 18.420 19.000 -0.623 0.000 0.834 249 A HN 0.589 nan 8.150 nan 0.000 0.482 250 L N 2.174 123.417 121.223 0.033 0.000 2.282 250 L HA 0.190 4.526 4.340 -0.007 0.000 0.287 250 L C -0.284 176.649 176.870 0.106 0.000 1.075 250 L CA -0.447 54.459 54.840 0.110 0.000 0.839 250 L CB 0.605 42.697 42.059 0.054 0.000 1.219 250 L HN 0.021 nan 8.230 nan 0.000 0.434 251 T N 1.950 116.553 114.554 0.080 0.000 2.831 251 T HA -0.027 4.319 4.350 -0.007 0.000 0.291 251 T C 1.308 175.982 174.700 -0.043 0.000 0.981 251 T CA 0.023 62.132 62.100 0.014 0.000 1.174 251 T CB 0.437 69.320 68.868 0.025 0.000 0.929 251 T HN 0.561 nan 8.240 nan 0.000 0.532 252 E N 2.271 122.407 120.200 -0.106 0.000 2.463 252 E HA -0.111 4.235 4.350 -0.007 0.000 0.201 252 E C 0.574 177.137 176.600 -0.062 0.000 1.045 252 E CA 0.531 56.861 56.400 -0.116 0.000 0.872 252 E CB 0.078 29.678 29.700 -0.166 0.000 0.797 252 E HN 0.452 nan 8.360 nan 0.000 0.538 253 N N 1.518 120.211 118.700 -0.012 0.000 2.599 253 N HA 0.012 4.748 4.740 -0.007 0.000 0.309 253 N C -0.737 174.801 175.510 0.047 0.000 1.743 253 N CA 0.156 53.255 53.050 0.081 0.000 0.918 253 N CB 0.841 39.354 38.487 0.043 0.000 1.339 253 N HN 0.158 nan 8.380 nan 0.000 0.493 254 D N -1.370 119.017 120.400 -0.022 0.000 2.650 254 D HA -0.024 4.612 4.640 -0.007 0.000 0.265 254 D C 0.804 176.868 176.300 -0.395 0.000 1.339 254 D CA -0.356 53.494 54.000 -0.250 0.000 0.816 254 D CB -0.200 40.408 40.800 -0.320 0.000 1.091 254 D HN 0.225 nan 8.370 nan 0.000 0.483 258 F N -1.365 118.574 119.950 -0.018 0.000 2.849 258 F HA 0.826 5.350 4.527 -0.005 0.000 0.341 258 F C -0.315 175.482 175.800 -0.004 0.000 1.185 258 F CA -1.208 56.784 58.000 -0.014 0.000 1.007 258 F CB 1.127 40.110 39.000 -0.028 0.000 1.454 258 F HN -0.330 nan 8.300 nan 0.000 0.518 259 S N 0.631 116.500 115.700 0.281 0.000 2.502 259 S HA 0.641 5.107 4.470 -0.007 0.000 0.304 259 S C -0.975 173.728 174.600 0.173 0.000 1.097 259 S CA -0.372 57.923 58.200 0.160 0.000 1.045 259 S CB 1.328 64.593 63.200 0.108 0.000 1.019 259 S HN 0.398 nan 8.310 nan 0.000 0.481 260 I N 3.539 124.175 120.570 0.110 0.000 2.337 260 I HA 0.306 4.472 4.170 -0.007 0.000 0.291 260 I C -0.633 175.501 176.117 0.028 0.000 1.046 260 I CA -0.004 61.328 61.300 0.053 0.000 1.324 260 I CB 0.287 38.236 38.000 -0.084 0.000 1.409 260 I HN 0.396 nan 8.210 nan 0.000 0.494 261 I N 9.583 130.184 120.570 0.052 0.000 2.378 261 I HA 0.451 4.617 4.170 -0.007 0.000 0.291 261 I C -2.240 173.905 176.117 0.048 0.000 0.992 261 I CA -2.659 58.668 61.300 0.045 0.000 1.154 261 I CB 1.337 39.373 38.000 0.059 0.000 1.315 261 I HN 0.339 nan 8.210 nan 0.000 0.448 262 P HA 0.252 nan 4.420 nan 0.000 0.277 262 P C -0.800 176.470 177.300 -0.049 0.000 1.240 262 P CA -0.295 62.917 63.100 0.187 0.000 0.798 262 P CB 0.361 32.184 31.700 0.206 0.000 0.979 263 F N 0.664 120.651 119.950 0.060 0.000 2.412 263 F HA 0.158 4.681 4.527 -0.006 0.000 0.348 263 F C 1.568 177.370 175.800 0.004 0.000 1.102 263 F CA -0.226 57.780 58.000 0.009 0.000 1.196 263 F CB 0.256 39.236 39.000 -0.033 0.000 1.144 263 F HN 0.361 nan 8.300 nan 0.000 0.541 264 E N 1.710 122.024 120.200 0.190 0.000 2.383 264 E HA 0.485 4.831 4.350 -0.007 0.000 0.264 264 E C 0.956 177.605 176.600 0.083 0.000 1.050 264 E CA -0.040 56.420 56.400 0.100 0.000 0.896 264 E CB 0.753 30.488 29.700 0.057 0.000 0.982 264 E HN 0.794 nan 8.360 nan 0.000 0.424 265 G N 3.048 111.882 108.800 0.056 0.000 2.601 265 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.306 265 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.306 265 G C 0.061 174.980 174.900 0.032 0.000 1.172 265 G CA 0.399 45.520 45.100 0.036 0.000 0.966 265 G HN 0.713 nan 8.290 nan 0.000 0.542 266 T N 4.788 119.351 114.554 0.015 0.000 2.794 266 T HA 0.549 4.895 4.350 -0.007 0.000 0.304 266 T C -2.217 172.472 174.700 -0.019 0.000 0.973 266 T CA -0.289 61.809 62.100 -0.004 0.000 0.972 266 T CB 1.367 70.223 68.868 -0.020 0.000 0.952 266 T HN 0.431 nan 8.240 nan 0.000 0.509 267 P HA 0.233 nan 4.420 nan 0.000 0.268 267 P C -2.415 174.823 177.300 -0.104 0.000 1.204 267 P CA -1.276 61.813 63.100 -0.020 0.000 0.768 267 P CB -0.251 31.424 31.700 -0.043 0.000 0.842 268 P HA 0.127 nan 4.420 nan 0.000 0.268 268 P C -0.484 176.837 177.300 0.035 0.000 1.208 268 P CA 0.218 63.217 63.100 -0.168 0.000 0.777 268 P CB 0.479 31.946 31.700 -0.388 0.000 0.875 269 S N 0.276 116.031 115.700 0.092 0.000 2.615 269 S HA 0.752 5.218 4.470 -0.007 0.000 0.269 269 S C -0.975 173.682 174.600 0.095 0.000 1.161 269 S CA -1.180 57.044 58.200 0.041 0.000 0.817 269 S CB 1.912 65.072 63.200 -0.066 0.000 1.131 269 S HN 0.575 nan 8.310 nan 0.000 0.467 270 R N -0.082 120.395 120.500 -0.038 0.000 2.832 270 R HA 0.749 5.085 4.340 -0.007 0.000 0.271 270 R C -0.679 175.578 176.300 -0.072 0.000 0.996 270 R CA -1.069 55.039 56.100 0.014 0.000 0.977 270 R CB 1.371 31.698 30.300 0.045 0.000 1.168 270 R HN 0.758 nan 8.270 nan 0.000 0.482 271 R N 2.080 122.541 120.500 -0.065 0.000 2.288 271 R HA 0.311 4.647 4.340 -0.007 0.000 0.326 271 R C -1.256 174.924 176.300 -0.199 0.000 0.959 271 R CA -0.579 55.445 56.100 -0.127 0.000 0.834 271 R CB 1.485 31.737 30.300 -0.079 0.000 1.157 271 R HN 0.515 nan 8.270 nan 0.000 0.470 272 V N 5.942 125.621 119.914 -0.392 0.000 2.546 272 V HA 0.393 4.509 4.120 -0.007 0.000 0.284 272 V C 0.128 175.964 176.094 -0.430 0.000 1.050 272 V CA -0.289 61.711 62.300 -0.499 0.000 0.981 272 V CB 1.301 32.560 31.823 -0.940 0.000 0.990 272 V HN 0.662 nan 8.190 nan 0.000 0.474 273 V N 3.639 123.375 119.914 -0.296 0.000 3.159 273 V HA 0.648 4.764 4.120 -0.007 0.000 0.308 273 V C -1.157 174.822 176.094 -0.192 0.000 1.190 273 V CA -0.916 61.256 62.300 -0.214 0.000 1.037 273 V CB 2.249 33.964 31.823 -0.179 0.000 1.060 273 V HN 0.695 nan 8.190 nan 0.000 0.437 274 L N 2.619 123.775 121.223 -0.111 0.000 2.295 274 L HA 0.903 5.239 4.340 -0.007 0.000 0.285 274 L C -0.009 176.820 176.870 -0.067 0.000 1.035 274 L CA -0.280 54.531 54.840 -0.048 0.000 0.806 274 L CB 1.356 43.448 42.059 0.054 0.000 1.214 274 L HN 1.201 nan 8.230 nan 0.000 0.426 275 A N 4.979 127.731 122.820 -0.115 0.000 2.393 275 A HA 0.750 5.066 4.320 -0.007 0.000 0.306 275 A C -1.669 175.873 177.584 -0.069 0.000 1.050 275 A CA -0.409 51.488 52.037 -0.233 0.000 0.724 275 A CB 1.407 20.124 19.000 -0.472 0.000 1.248 275 A HN 0.719 nan 8.150 nan 0.000 0.424 276 Y N -0.518 119.727 120.300 -0.091 0.000 2.597 276 Y HA 0.739 5.285 4.550 -0.007 0.000 0.340 276 Y C -0.131 175.741 175.900 -0.047 0.000 1.097 276 Y CA -1.435 56.590 58.100 -0.126 0.000 1.037 276 Y CB 0.893 39.246 38.460 -0.177 0.000 1.305 276 Y HN 0.683 nan 8.280 nan 0.000 0.463 277 R N 1.304 121.842 120.500 0.064 0.000 2.679 277 R HA 0.159 4.495 4.340 -0.007 0.000 0.268 277 R C 1.127 177.544 176.300 0.196 0.000 1.044 277 R CA -0.311 55.841 56.100 0.086 0.000 1.105 277 R CB 0.647 31.012 30.300 0.108 0.000 0.989 277 R HN 0.871 nan 8.270 nan 0.000 0.447 278 R N 1.875 122.440 120.500 0.108 0.000 2.120 278 R HA -0.129 4.207 4.340 -0.007 0.000 0.234 278 R C 0.119 176.551 176.300 0.220 0.000 1.123 278 R CA 1.622 57.808 56.100 0.144 0.000 0.975 278 R CB 0.102 30.442 30.300 0.067 0.000 0.866 278 R HN 0.622 nan 8.270 nan 0.000 0.446 279 N N -0.202 118.615 118.700 0.195 0.000 2.458 279 N HA 0.042 4.778 4.740 -0.007 0.000 0.274 279 N C -1.123 174.510 175.510 0.204 0.000 1.242 279 N CA -0.472 52.679 53.050 0.169 0.000 0.904 279 N CB 0.378 38.925 38.487 0.101 0.000 1.206 279 N HN -0.003 nan 8.380 nan 0.000 0.510 280 F N 1.568 121.582 119.950 0.106 0.000 2.623 280 F HA -0.105 4.418 4.527 -0.007 0.000 0.386 280 F C 1.300 177.120 175.800 0.033 0.000 1.068 280 F CA -0.157 57.883 58.000 0.067 0.000 1.265 280 F CB 0.712 39.762 39.000 0.084 0.000 1.026 280 F HN -0.052 nan 8.300 nan 0.000 0.568 281 V N 5.350 124.997 119.914 -0.445 0.000 3.141 281 V HA -0.054 4.062 4.120 -0.007 0.000 0.265 281 V C 0.992 176.768 176.094 -0.530 0.000 1.126 281 V CA 1.185 63.242 62.300 -0.406 0.000 1.141 281 V CB -0.983 30.653 31.823 -0.311 0.000 0.743 281 V HN 0.615 nan 8.190 nan 0.000 0.492 282 R N 0.327 120.222 120.500 -1.010 0.000 2.724 282 R HA 0.298 4.634 4.340 -0.007 0.000 0.284 282 R C -2.048 174.133 176.300 -0.200 0.000 1.481 282 R CA -1.515 54.244 56.100 -0.569 0.000 1.652 282 R CB 0.806 30.776 30.300 -0.551 0.000 1.175 282 R HN 0.276 nan 8.270 nan 0.000 0.613 283 P HA -0.200 nan 4.420 nan 0.000 0.220 283 P C 1.034 178.341 177.300 0.012 0.000 1.148 283 P CA 1.073 64.172 63.100 -0.001 0.000 0.803 283 P CB 0.340 32.029 31.700 -0.018 0.000 0.782 284 K N 0.146 120.546 120.400 -0.001 0.000 2.025 284 K HA -0.081 4.235 4.320 -0.007 0.000 0.207 284 K C 2.046 178.668 176.600 0.037 0.000 1.049 284 K CA 1.355 57.646 56.287 0.006 0.000 0.933 284 K CB -0.669 31.827 32.500 -0.006 0.000 0.714 284 K HN -0.066 nan 8.250 nan 0.000 0.438 285 A N 1.499 124.381 122.820 0.102 0.000 1.892 285 A HA -0.190 4.126 4.320 -0.007 0.000 0.218 285 A C 2.050 179.702 177.584 0.114 0.000 1.188 285 A CA 1.437 53.584 52.037 0.184 0.000 0.631 285 A CB -0.778 18.502 19.000 0.466 0.000 0.822 285 A HN 0.333 nan 8.150 nan 0.000 0.447 286 L N 0.785 122.151 121.223 0.237 0.000 2.043 286 L HA -0.188 4.148 4.340 -0.007 0.000 0.212 286 L C 2.977 179.810 176.870 -0.062 0.000 1.075 286 L CA 2.648 57.530 54.840 0.070 0.000 0.752 286 L CB -0.947 41.103 42.059 -0.015 0.000 0.891 286 L HN 0.629 nan 8.230 nan 0.000 0.432 287 S N -1.451 114.227 115.700 -0.037 0.000 2.436 287 S HA 0.164 4.630 4.470 -0.007 0.000 0.228 287 S C 1.244 175.811 174.600 -0.054 0.000 1.014 287 S CA 0.224 58.397 58.200 -0.044 0.000 0.950 287 S CB -0.495 62.689 63.200 -0.026 0.000 0.784 287 S HN 0.344 nan 8.310 nan 0.000 0.504 291 A N 1.504 124.304 122.820 -0.032 0.000 1.855 291 A HA 0.129 4.445 4.320 -0.007 0.000 0.215 291 A C 2.274 179.834 177.584 -0.040 0.000 1.191 291 A CA 1.912 53.929 52.037 -0.035 0.000 0.613 291 A CB -0.834 18.142 19.000 -0.041 0.000 0.829 291 A HN 0.429 nan 8.150 nan 0.000 0.442 292 A N -0.102 122.690 122.820 -0.046 0.000 1.940 292 A HA 0.028 4.344 4.320 -0.007 0.000 0.219 292 A C 1.372 178.951 177.584 -0.008 0.000 1.176 292 A CA 1.039 53.052 52.037 -0.041 0.000 0.631 292 A CB -0.652 18.314 19.000 -0.058 0.000 0.814 292 A HN 0.520 nan 8.150 nan 0.000 0.446 296 S N 0.786 116.435 115.700 -0.086 0.000 2.419 296 S HA -0.198 4.268 4.470 -0.007 0.000 0.233 296 S C 1.034 175.645 174.600 0.018 0.000 1.016 296 S CA 1.245 59.452 58.200 0.011 0.000 0.974 296 S CB -0.109 63.152 63.200 0.101 0.000 0.786 296 S HN 0.426 nan 8.310 nan 0.000 0.492 297 Q N -0.758 119.036 119.800 -0.010 0.000 2.493 297 Q HA -0.146 4.190 4.340 -0.007 0.000 0.260 297 Q C -0.431 175.646 176.000 0.128 0.000 0.905 297 Q CA 0.507 56.332 55.803 0.037 0.000 1.140 297 Q CB -2.265 26.474 28.738 0.003 0.000 1.435 297 Q HN 0.633 nan 8.270 nan 0.000 0.581 298 L N 2.640 123.969 121.223 0.176 0.000 2.543 298 L HA -0.015 4.321 4.340 -0.007 0.000 0.285 298 L C 0.817 177.720 176.870 0.054 0.000 1.236 298 L CA 0.777 55.661 54.840 0.073 0.000 0.871 298 L CB 0.403 42.392 42.059 -0.116 0.000 1.121 298 L HN 0.158 nan 8.230 nan 0.000 0.501 299 H N 3.374 122.426 119.070 -0.030 0.000 2.487 299 H HA 0.482 5.035 4.556 -0.005 0.000 0.333 299 H C 0.706 176.001 175.328 -0.055 0.000 1.114 299 H CA -0.468 55.567 56.048 -0.022 0.000 1.310 299 H CB 1.135 30.888 29.762 -0.015 0.000 1.462 299 H HN 0.918 nan 8.280 nan 0.000 0.516 300 G N 1.915 110.661 108.800 -0.090 0.000 2.143 300 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.249 300 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.249 300 G C 0.063 174.868 174.900 -0.158 0.000 0.981 300 G CA 0.366 45.405 45.100 -0.101 0.000 0.665 300 G HN 1.058 nan 8.290 nan 0.000 0.528 301 V N -3.132 116.639 119.914 -0.238 0.000 3.046 301 V HA 0.957 5.073 4.120 -0.007 0.000 0.316 301 V C 0.122 176.089 176.094 -0.211 0.000 1.104 301 V CA -0.546 61.573 62.300 -0.302 0.000 1.006 301 V CB 2.135 33.557 31.823 -0.669 0.000 1.058 301 V HN 0.551 nan 8.190 nan 0.000 0.440 302 S N 1.866 117.468 115.700 -0.163 0.000 2.530 302 S HA 0.710 5.176 4.470 -0.007 0.000 0.322 302 S C -0.727 173.839 174.600 -0.056 0.000 1.085 302 S CA -0.216 57.960 58.200 -0.040 0.000 1.096 302 S CB 0.569 63.773 63.200 0.007 0.000 0.988 302 S HN 0.540 nan 8.310 nan 0.000 0.466 303 F N 2.190 122.174 119.950 0.058 0.000 2.410 303 F HA 0.385 4.907 4.527 -0.008 0.000 0.334 303 F C 0.683 176.521 175.800 0.063 0.000 1.134 303 F CA -0.515 57.538 58.000 0.089 0.000 1.227 303 F CB 0.462 39.496 39.000 0.057 0.000 1.194 303 F HN 0.380 nan 8.300 nan 0.000 0.571 304 I N 3.156 123.868 120.570 0.236 0.000 2.337 304 I HA 0.261 4.427 4.170 -0.007 0.000 0.285 304 I C -0.729 175.460 176.117 0.120 0.000 1.041 304 I CA -0.038 61.339 61.300 0.130 0.000 1.199 304 I CB 0.253 38.297 38.000 0.074 0.000 1.370 304 I HN 0.533 nan 8.210 nan 0.000 0.470 305 C N 0.000 119.358 119.300 0.097 0.000 2.653 305 C HA 0.000 4.456 4.460 -0.007 0.000 0.325 305 C CA 0.000 59.060 59.018 0.071 0.000 1.963 305 C CB 0.000 27.777 27.740 0.062 0.000 2.134 305 C HN 0.000 nan 8.230 nan 0.000 0.568