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 2ayn_1_C DATA FIRST_RESID 100 DATA SEQUENCE MELPCGLTNL GNTCYMNATV QCIRSVPELK DALKRYAGAL XXXXXXASAQ DATA SEQUENCE YITAALRDLF DSMDKTSSSI PPIILLQFLH MAFPQFAEKG EQGQYLQQDA DATA SEQUENCE NECWIQMMRV LQQKLEAIED DXXXXXXXXX XXXXXXXXXK SLIDQFFGVE DATA SEQUENCE FETTMKCTES EEEEVTKGKE NQLQLSCFIN QEVKYLFTGL KLRLQEEITK DATA SEQUENCE QSPTLQRNAL YIKSSKISRL PAYLTIQMVR FFYKEKESVN AKVLKDVKFP DATA SEQUENCE LMLDMYELCT PELQEKMVSF RSKFKDLEDX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XEPFSFADDI GSNNCGYYDL QAVLTHQGRS SSSGHYVSWV KRKQDEWIKF DATA SEQUENCE DDDKVSIVTP EDILRLSGGG DWHIAYVLLY GPR 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 100 M HA 0.000 nan 4.480 nan 0.000 0.227 100 M C 0.000 176.295 176.300 -0.009 0.000 1.140 100 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 100 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 101 E N 1.787 121.982 120.200 -0.009 0.000 2.259 101 E HA 0.674 5.024 4.350 -0.000 0.000 0.281 101 E C -1.106 175.481 176.600 -0.022 0.000 1.037 101 E CA 0.136 56.529 56.400 -0.011 0.000 0.854 101 E CB 0.948 30.643 29.700 -0.008 0.000 1.051 101 E HN 0.256 nan 8.360 nan 0.000 0.409 102 L N 3.392 124.600 121.223 -0.025 0.000 2.869 102 L HA 0.373 4.712 4.340 -0.000 0.000 0.265 102 L C -2.490 174.366 176.870 -0.024 0.000 1.011 102 L CA -1.921 52.890 54.840 -0.049 0.000 0.913 102 L CB 1.964 43.979 42.059 -0.074 0.000 1.490 102 L HN 0.403 nan 8.230 nan 0.000 0.410 103 P HA 0.184 nan 4.420 nan 0.000 0.276 103 P C -1.020 176.359 177.300 0.132 0.000 1.261 103 P CA -0.535 62.612 63.100 0.079 0.000 0.800 103 P CB 0.602 32.423 31.700 0.202 0.000 1.066 104 C N 1.527 120.917 119.300 0.150 0.000 2.648 104 C HA 0.531 4.990 4.460 -0.000 0.000 0.415 104 C C 1.019 176.139 174.990 0.217 0.000 1.366 104 C CA 0.248 59.345 59.018 0.131 0.000 1.756 104 C CB -1.821 25.962 27.740 0.072 0.000 2.549 104 C HN 0.696 nan 8.230 nan 0.000 0.597 105 G N 5.419 114.320 108.800 0.168 0.000 2.502 105 G HA2 0.623 4.583 3.960 -0.000 0.000 0.305 105 G HA3 0.623 4.583 3.960 -0.000 0.000 0.305 105 G C -1.198 173.744 174.900 0.070 0.000 1.190 105 G CA -0.629 44.582 45.100 0.185 0.000 0.933 105 G HN 0.850 nan 8.290 nan 0.000 0.503 106 L N 0.209 121.455 121.223 0.037 0.000 2.365 106 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 106 L C 0.066 176.928 176.870 -0.012 0.000 1.000 106 L CA -0.803 54.026 54.840 -0.019 0.000 0.819 106 L CB 2.405 44.418 42.059 -0.077 0.000 1.284 106 L HN 0.396 nan 8.230 nan 0.000 0.418 107 T N 1.871 116.413 114.554 -0.021 0.000 2.814 107 T HA 0.048 4.398 4.350 -0.000 0.000 0.297 107 T C 0.307 174.993 174.700 -0.024 0.000 0.956 107 T CA -0.249 61.843 62.100 -0.013 0.000 1.123 107 T CB 0.202 69.063 68.868 -0.013 0.000 0.902 107 T HN 0.425 nan 8.240 nan 0.000 0.528 108 N N 3.294 121.992 118.700 -0.003 0.000 2.468 108 N HA 0.044 4.783 4.740 -0.000 0.000 0.265 108 N C 0.599 176.108 175.510 -0.002 0.000 1.199 108 N CA 0.022 53.071 53.050 -0.002 0.000 0.928 108 N CB 0.527 39.034 38.487 0.033 0.000 1.059 108 N HN 0.595 nan 8.380 nan 0.000 0.467 109 L N 2.268 123.480 121.223 -0.020 0.000 2.513 109 L HA 0.260 4.599 4.340 -0.000 0.000 0.222 109 L C 0.948 177.854 176.870 0.059 0.000 1.096 109 L CA 0.196 55.038 54.840 0.003 0.000 0.857 109 L CB 0.203 42.237 42.059 -0.041 0.000 1.026 109 L HN 0.799 nan 8.230 nan 0.000 0.469 110 G N 0.330 109.174 108.800 0.074 0.000 2.823 110 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.235 110 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.235 110 G C -0.517 174.488 174.900 0.175 0.000 3.696 110 G CA -0.875 44.311 45.100 0.144 0.000 0.652 110 G HN 0.130 nan 8.290 nan 0.000 0.431 111 N N 0.139 118.933 118.700 0.156 0.000 2.726 111 N HA -0.188 4.552 4.740 -0.000 0.000 0.253 111 N C 1.068 176.712 175.510 0.223 0.000 1.059 111 N CA 1.800 54.983 53.050 0.223 0.000 0.701 111 N CB -1.279 37.361 38.487 0.255 0.000 0.899 111 N HN 1.236 nan 8.380 nan 0.000 0.548 112 T N -5.172 109.404 114.554 0.037 0.000 3.043 112 T HA 0.080 4.430 4.350 -0.000 0.000 0.272 112 T C 2.107 176.547 174.700 -0.434 0.000 0.990 112 T CA 0.476 62.390 62.100 -0.310 0.000 0.897 112 T CB -0.596 68.103 68.868 -0.281 0.000 1.111 112 T HN 0.511 nan 8.240 nan 0.000 0.529 113 C N 2.131 121.391 119.300 -0.067 0.000 2.385 113 C HA -0.243 4.217 4.460 -0.000 0.000 0.275 113 C C 2.458 177.391 174.990 -0.097 0.000 1.199 113 C CA 1.006 60.034 59.018 0.016 0.000 1.782 113 C CB -2.279 25.628 27.740 0.279 0.000 2.068 113 C HN 0.728 nan 8.230 nan 0.000 0.471 114 Y N 1.493 121.781 120.300 -0.021 0.000 2.181 114 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 114 Y C 2.544 178.246 175.900 -0.330 0.000 1.179 114 Y CA 2.013 59.882 58.100 -0.386 0.000 1.179 114 Y CB -0.953 37.150 38.460 -0.597 0.000 0.973 114 Y HN 0.406 nan 8.280 nan 0.000 0.519 115 M N 0.793 119.757 119.600 -1.061 0.000 2.115 115 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 115 M C 1.685 177.727 176.300 -0.431 0.000 1.079 115 M CA 1.883 56.736 55.300 -0.744 0.000 1.143 115 M CB -0.252 31.820 32.600 -0.881 0.000 1.332 115 M HN 0.294 nan 8.290 nan 0.000 0.421 116 N N 1.538 120.011 118.700 -0.379 0.000 2.023 116 N HA -0.227 4.513 4.740 -0.000 0.000 0.200 116 N C 1.757 177.130 175.510 -0.228 0.000 1.048 116 N CA 2.324 55.222 53.050 -0.253 0.000 0.872 116 N CB -1.121 37.261 38.487 -0.175 0.000 1.070 116 N HN 0.536 nan 8.380 nan 0.000 0.441 117 A N 0.325 123.047 122.820 -0.162 0.000 1.870 117 A HA -0.276 4.043 4.320 -0.000 0.000 0.219 117 A C 2.424 179.932 177.584 -0.125 0.000 1.224 117 A CA 2.974 54.958 52.037 -0.088 0.000 0.650 117 A CB -1.579 17.456 19.000 0.058 0.000 0.836 117 A HN 0.428 nan 8.150 nan 0.000 0.454 118 T N -0.175 114.282 114.554 -0.162 0.000 2.570 118 T HA -0.215 4.135 4.350 -0.000 0.000 0.266 118 T C 1.905 176.387 174.700 -0.363 0.000 1.071 118 T CA 2.325 64.263 62.100 -0.271 0.000 1.172 118 T CB -0.890 67.797 68.868 -0.302 0.000 0.864 118 T HN 0.237 nan 8.240 nan 0.000 0.421 119 V N 1.301 121.029 119.914 -0.310 0.000 2.250 119 V HA -0.283 3.836 4.120 -0.000 0.000 0.250 119 V C 2.617 178.602 176.094 -0.181 0.000 1.060 119 V CA 2.186 64.344 62.300 -0.237 0.000 1.030 119 V CB -0.902 30.797 31.823 -0.206 0.000 0.643 119 V HN 0.356 nan 8.190 nan 0.000 0.445 120 Q N -0.546 119.094 119.800 -0.267 0.000 2.045 120 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 120 Q C 2.263 178.100 176.000 -0.272 0.000 0.991 120 Q CA 2.742 58.312 55.803 -0.387 0.000 0.851 120 Q CB -0.843 27.497 28.738 -0.663 0.000 0.911 120 Q HN 0.733 nan 8.270 nan 0.000 0.418 121 C N -0.459 118.733 119.300 -0.179 0.000 2.413 121 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 121 C C 2.476 177.382 174.990 -0.140 0.000 1.228 121 C CA 0.767 59.755 59.018 -0.051 0.000 1.731 121 C CB -1.184 26.645 27.740 0.149 0.000 2.042 121 C HN 0.568 nan 8.230 nan 0.000 0.468 122 I N 1.521 121.888 120.570 -0.340 0.000 2.145 122 I HA -0.303 3.867 4.170 -0.000 0.000 0.244 122 I C 2.780 178.801 176.117 -0.160 0.000 1.075 122 I CA 2.275 63.385 61.300 -0.317 0.000 1.332 122 I CB -0.649 37.151 38.000 -0.334 0.000 1.033 122 I HN 0.476 nan 8.210 nan 0.000 0.410 123 R N 1.361 121.751 120.500 -0.183 0.000 2.189 123 R HA -0.119 4.221 4.340 -0.000 0.000 0.223 123 R C 2.158 178.233 176.300 -0.375 0.000 1.092 123 R CA 1.520 57.322 56.100 -0.498 0.000 0.989 123 R CB -0.683 29.072 30.300 -0.909 0.000 0.876 123 R HN 0.398 nan 8.270 nan 0.000 0.457 124 S N 0.230 115.800 115.700 -0.217 0.000 2.528 124 S HA -0.014 4.456 4.470 -0.000 0.000 0.244 124 S C 0.695 175.218 174.600 -0.127 0.000 0.982 124 S CA 0.387 58.510 58.200 -0.129 0.000 0.953 124 S CB -0.121 63.059 63.200 -0.035 0.000 0.754 124 S HN 0.131 nan 8.310 nan 0.000 0.529 125 V N 3.606 123.405 119.914 -0.191 0.000 2.368 125 V HA 0.272 4.392 4.120 -0.000 0.000 0.266 125 V C -1.353 174.604 176.094 -0.228 0.000 1.045 125 V CA -1.729 60.397 62.300 -0.290 0.000 0.899 125 V CB 1.028 32.622 31.823 -0.381 0.000 1.006 125 V HN 0.206 nan 8.190 nan 0.000 0.470 126 P HA -0.164 nan 4.420 nan 0.000 0.205 126 P C 1.408 178.621 177.300 -0.145 0.000 1.181 126 P CA 1.147 64.186 63.100 -0.101 0.000 0.933 126 P CB 0.247 31.942 31.700 -0.009 0.000 0.775 127 E N -1.091 119.006 120.200 -0.172 0.000 2.301 127 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 127 E C 1.767 178.200 176.600 -0.279 0.000 1.017 127 E CA 0.831 57.056 56.400 -0.291 0.000 0.831 127 E CB -1.021 28.308 29.700 -0.618 0.000 0.742 127 E HN 0.110 nan 8.360 nan 0.000 0.491 128 L N 0.801 121.886 121.223 -0.230 0.000 1.993 128 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 128 L C 1.713 178.540 176.870 -0.071 0.000 1.074 128 L CA 1.839 56.605 54.840 -0.123 0.000 0.746 128 L CB -0.416 41.601 42.059 -0.071 0.000 0.896 128 L HN -0.084 nan 8.230 nan 0.000 0.435 129 K N -0.174 120.165 120.400 -0.100 0.000 2.015 129 K HA -0.251 4.069 4.320 -0.000 0.000 0.220 129 K C 1.780 178.368 176.600 -0.020 0.000 1.055 129 K CA 2.047 58.293 56.287 -0.069 0.000 0.951 129 K CB -0.727 31.665 32.500 -0.180 0.000 0.725 129 K HN 0.423 nan 8.250 nan 0.000 0.449 130 D N 0.531 120.898 120.400 -0.055 0.000 2.191 130 D HA -0.264 4.376 4.640 -0.000 0.000 0.190 130 D C 1.889 178.181 176.300 -0.014 0.000 1.007 130 D CA 1.797 55.775 54.000 -0.036 0.000 0.865 130 D CB -0.394 40.371 40.800 -0.058 0.000 0.929 130 D HN 0.343 nan 8.370 nan 0.000 0.447 131 A N 1.067 123.868 122.820 -0.032 0.000 1.873 131 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 131 A C 2.524 180.130 177.584 0.037 0.000 1.193 131 A CA 1.297 53.329 52.037 -0.009 0.000 0.629 131 A CB -1.003 17.973 19.000 -0.040 0.000 0.826 131 A HN 0.210 nan 8.150 nan 0.000 0.447 132 L N -0.646 120.601 121.223 0.039 0.000 1.971 132 L HA -0.304 4.035 4.340 -0.000 0.000 0.215 132 L C 2.695 179.633 176.870 0.112 0.000 1.072 132 L CA 2.255 57.138 54.840 0.072 0.000 0.758 132 L CB -0.518 41.603 42.059 0.104 0.000 0.889 132 L HN 0.408 nan 8.230 nan 0.000 0.433 133 K N -0.465 119.985 120.400 0.083 0.000 2.077 133 K HA -0.294 4.026 4.320 -0.000 0.000 0.213 133 K C 2.170 178.807 176.600 0.062 0.000 1.051 133 K CA 1.875 58.200 56.287 0.063 0.000 0.929 133 K CB -0.330 32.192 32.500 0.037 0.000 0.715 133 K HN 0.175 nan 8.250 nan 0.000 0.451 134 R N 0.093 120.631 120.500 0.064 0.000 2.293 134 R HA -0.095 4.245 4.340 -0.000 0.000 0.219 134 R C 0.449 176.806 176.300 0.094 0.000 1.091 134 R CA 0.274 56.409 56.100 0.058 0.000 1.004 134 R CB -0.118 30.212 30.300 0.049 0.000 0.865 134 R HN 0.095 nan 8.270 nan 0.000 0.469 135 Y N 0.024 120.313 120.300 -0.019 0.000 2.385 135 Y HA 0.281 4.831 4.550 -0.000 0.000 0.346 135 Y C -0.434 175.448 175.900 -0.031 0.000 1.270 135 Y CA -0.215 57.869 58.100 -0.027 0.000 1.472 135 Y CB 0.787 39.225 38.460 -0.037 0.000 1.354 135 Y HN 0.144 nan 8.280 nan 0.000 0.611 136 A N 2.366 124.537 122.820 -1.082 0.000 2.572 136 A HA 0.591 4.911 4.320 -0.000 0.000 0.303 136 A C -0.784 176.256 177.584 -0.906 0.000 1.059 136 A CA -0.122 51.453 52.037 -0.771 0.000 0.788 136 A CB 0.286 19.081 19.000 -0.340 0.000 1.282 136 A HN 1.200 nan 8.150 nan 0.000 0.397 137 G N -0.059 108.370 108.800 -0.619 0.000 3.252 137 G HA2 1.080 5.040 3.960 -0.000 0.000 0.181 137 G HA3 1.080 5.040 3.960 -0.000 0.000 0.181 137 G C -0.202 174.578 174.900 -0.200 0.000 1.187 137 G CA -0.211 44.670 45.100 -0.365 0.000 0.886 137 G HN 2.454 nan 8.290 nan 0.000 0.615 138 A N -1.002 121.730 122.820 -0.147 0.000 2.540 138 A HA 0.489 4.809 4.320 -0.000 0.000 0.315 138 A C -0.513 177.018 177.584 -0.088 0.000 1.037 138 A CA -0.512 51.465 52.037 -0.101 0.000 0.940 138 A CB 0.061 19.015 19.000 -0.077 0.000 1.262 138 A HN 1.151 nan 8.150 nan 0.000 0.377 147 S N -0.138 115.612 115.700 0.084 0.000 2.365 147 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 147 S C 2.344 177.010 174.600 0.110 0.000 1.039 147 S CA 2.536 60.797 58.200 0.101 0.000 1.033 147 S CB -0.694 62.456 63.200 -0.083 0.000 0.887 147 S HN 1.622 nan 8.310 nan 0.000 0.447 148 A N 1.325 124.162 122.820 0.029 0.000 1.870 148 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 148 A C 2.078 179.683 177.584 0.035 0.000 1.224 148 A CA 2.394 54.447 52.037 0.027 0.000 0.650 148 A CB -1.247 17.761 19.000 0.014 0.000 0.836 148 A HN 0.586 nan 8.150 nan 0.000 0.454 149 Q N -1.628 118.175 119.800 0.005 0.000 2.082 149 Q HA -0.294 4.046 4.340 -0.000 0.000 0.211 149 Q C 1.971 177.975 176.000 0.008 0.000 1.002 149 Q CA 2.618 58.409 55.803 -0.019 0.000 0.868 149 Q CB -0.394 28.273 28.738 -0.119 0.000 0.931 149 Q HN 0.804 nan 8.270 nan 0.000 0.414 150 Y N 0.080 120.465 120.300 0.143 0.000 2.114 150 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 150 Y C 2.219 178.177 175.900 0.096 0.000 1.165 150 Y CA 1.428 59.670 58.100 0.236 0.000 1.148 150 Y CB -0.092 38.669 38.460 0.502 0.000 0.972 150 Y HN 0.210 nan 8.280 nan 0.000 0.504 151 I N -0.878 119.841 120.570 0.250 0.000 2.315 151 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 151 I C 2.155 178.226 176.117 -0.076 0.000 1.117 151 I CA 1.478 62.816 61.300 0.064 0.000 1.404 151 I CB -0.523 37.533 38.000 0.094 0.000 1.071 151 I HN 0.258 nan 8.210 nan 0.000 0.419 152 T N 0.950 115.456 114.554 -0.080 0.000 2.652 152 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 152 T C 2.065 176.680 174.700 -0.142 0.000 1.039 152 T CA 1.516 63.493 62.100 -0.204 0.000 1.153 152 T CB -0.417 68.218 68.868 -0.389 0.000 0.863 152 T HN 0.469 nan 8.240 nan 0.000 0.428 153 A N 1.942 124.764 122.820 0.003 0.000 1.842 153 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 153 A C 2.729 180.239 177.584 -0.122 0.000 1.206 153 A CA 2.394 54.455 52.037 0.040 0.000 0.630 153 A CB -1.521 17.513 19.000 0.057 0.000 0.839 153 A HN 0.535 nan 8.150 nan 0.000 0.447 154 A N -0.957 121.725 122.820 -0.231 0.000 1.971 154 A HA -0.203 4.117 4.320 -0.000 0.000 0.222 154 A C 2.165 179.545 177.584 -0.340 0.000 1.182 154 A CA 2.151 53.969 52.037 -0.364 0.000 0.649 154 A CB -0.734 17.912 19.000 -0.589 0.000 0.818 154 A HN 0.803 nan 8.150 nan 0.000 0.458 155 L N 0.238 121.248 121.223 -0.354 0.000 2.083 155 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 155 L C 2.593 179.069 176.870 -0.656 0.000 1.083 155 L CA 2.554 57.068 54.840 -0.543 0.000 0.752 155 L CB -0.518 41.226 42.059 -0.526 0.000 0.899 155 L HN 0.613 nan 8.230 nan 0.000 0.433 156 R N -1.163 119.129 120.500 -0.347 0.000 2.062 156 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 156 R C 1.756 177.989 176.300 -0.111 0.000 1.128 156 R CA 1.569 57.567 56.100 -0.171 0.000 0.960 156 R CB -1.479 28.812 30.300 -0.015 0.000 0.855 156 R HN 0.195 nan 8.270 nan 0.000 0.432 157 D N 0.992 121.317 120.400 -0.125 0.000 2.133 157 D HA -0.205 4.434 4.640 -0.000 0.000 0.192 157 D C 1.832 178.079 176.300 -0.089 0.000 1.001 157 D CA 1.624 55.569 54.000 -0.092 0.000 0.844 157 D CB -0.273 40.457 40.800 -0.117 0.000 0.944 157 D HN 0.182 nan 8.370 nan 0.000 0.447 158 L N -0.440 120.681 121.223 -0.171 0.000 2.042 158 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 158 L C 1.997 178.881 176.870 0.022 0.000 1.076 158 L CA 1.202 55.960 54.840 -0.136 0.000 0.749 158 L CB -0.146 41.760 42.059 -0.255 0.000 0.893 158 L HN -0.011 nan 8.230 nan 0.000 0.432 159 F N 0.416 120.308 119.950 -0.098 0.000 2.102 159 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 159 F C 2.544 178.306 175.800 -0.064 0.000 1.105 159 F CA 0.955 58.902 58.000 -0.088 0.000 1.239 159 F CB -1.108 37.837 39.000 -0.092 0.000 0.991 159 F HN 0.202 nan 8.300 nan 0.000 0.474 160 D N 0.038 120.527 120.400 0.148 0.000 2.108 160 D HA -0.170 4.470 4.640 -0.000 0.000 0.190 160 D C 2.267 178.591 176.300 0.040 0.000 0.995 160 D CA 2.083 56.122 54.000 0.066 0.000 0.834 160 D CB -0.328 40.492 40.800 0.032 0.000 0.967 160 D HN 0.148 nan 8.370 nan 0.000 0.446 161 S N 0.130 115.844 115.700 0.024 0.000 2.465 161 S HA -0.099 4.371 4.470 -0.000 0.000 0.241 161 S C 1.966 176.579 174.600 0.021 0.000 1.000 161 S CA 0.609 58.816 58.200 0.011 0.000 0.964 161 S CB -0.061 63.135 63.200 -0.007 0.000 0.763 161 S HN 0.304 nan 8.310 nan 0.000 0.512 162 M N 0.902 120.528 119.600 0.045 0.000 2.349 162 M HA -0.019 4.461 4.480 -0.000 0.000 0.266 162 M C 0.386 176.702 176.300 0.027 0.000 1.076 162 M CA 0.882 56.209 55.300 0.045 0.000 1.126 162 M CB -0.246 32.403 32.600 0.082 0.000 1.392 162 M HN 0.044 nan 8.290 nan 0.000 0.440 163 D N 1.038 121.452 120.400 0.022 0.000 2.395 163 D HA 0.044 4.684 4.640 -0.000 0.000 0.250 163 D C 0.749 177.053 176.300 0.006 0.000 1.203 163 D CA 0.560 54.563 54.000 0.005 0.000 0.872 163 D CB 0.237 41.038 40.800 0.000 0.000 0.941 163 D HN 0.402 nan 8.370 nan 0.000 0.504 164 K N -1.553 118.853 120.400 0.010 0.000 2.886 164 K HA 0.042 4.362 4.320 -0.000 0.000 0.257 164 K C 1.639 178.244 176.600 0.008 0.000 2.209 164 K CA -0.087 56.204 56.287 0.007 0.000 1.251 164 K CB -0.153 32.351 32.500 0.006 0.000 2.489 164 K HN -0.284 nan 8.250 nan 0.000 0.388 165 T N 1.681 116.240 114.554 0.009 0.000 2.824 165 T HA -0.317 4.033 4.350 -0.000 0.000 0.259 165 T C 1.119 175.825 174.700 0.011 0.000 1.024 165 T CA 2.030 64.135 62.100 0.009 0.000 1.164 165 T CB -0.621 68.252 68.868 0.009 0.000 0.836 165 T HN 0.462 nan 8.240 nan 0.000 0.485 166 S N -0.189 115.520 115.700 0.015 0.000 3.419 166 S HA -0.276 4.194 4.470 -0.000 0.000 0.350 166 S C 1.180 175.789 174.600 0.016 0.000 1.128 166 S CA 1.562 59.771 58.200 0.016 0.000 0.999 166 S CB -1.271 61.935 63.200 0.009 0.000 0.923 166 S HN 0.930 nan 8.310 nan 0.000 0.522 167 S N -2.083 113.628 115.700 0.019 0.000 3.952 167 S HA 0.705 5.175 4.470 -0.000 0.000 0.211 167 S C 0.248 174.862 174.600 0.024 0.000 1.098 167 S CA 0.450 58.660 58.200 0.016 0.000 0.954 167 S CB 1.060 64.266 63.200 0.010 0.000 1.222 167 S HN 0.767 nan 8.310 nan 0.000 0.585 168 S N -0.173 115.540 115.700 0.021 0.000 2.611 168 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 168 S C -1.983 172.623 174.600 0.010 0.000 1.131 168 S CA -0.777 57.436 58.200 0.022 0.000 0.826 168 S CB 1.324 64.536 63.200 0.019 0.000 1.095 168 S HN 0.516 nan 8.310 nan 0.000 0.461 169 I N 1.485 122.056 120.570 0.002 0.000 2.722 169 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 169 I C -3.033 173.067 176.117 -0.028 0.000 1.267 169 I CA -2.095 59.197 61.300 -0.013 0.000 1.036 169 I CB 3.147 41.136 38.000 -0.017 0.000 1.281 169 I HN 0.299 nan 8.210 nan 0.000 0.423 170 P HA 0.335 nan 4.420 nan 0.000 0.295 170 P C -2.430 174.834 177.300 -0.060 0.000 1.354 170 P CA -1.576 61.500 63.100 -0.040 0.000 0.814 170 P CB 0.557 32.244 31.700 -0.022 0.000 0.935 171 P HA 0.226 nan 4.420 nan 0.000 0.220 171 P C 0.917 178.148 177.300 -0.114 0.000 1.793 171 P CA -0.126 62.903 63.100 -0.118 0.000 0.917 171 P CB -0.247 31.358 31.700 -0.159 0.000 1.755 172 I N -0.347 120.180 120.570 -0.072 0.000 2.118 172 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 172 I C 2.179 178.278 176.117 -0.030 0.000 1.070 172 I CA 1.629 62.904 61.300 -0.043 0.000 1.327 172 I CB -0.790 37.209 38.000 -0.002 0.000 1.034 172 I HN 0.053 nan 8.210 nan 0.000 0.405 173 I N 0.619 121.167 120.570 -0.037 0.000 2.091 173 I HA -0.363 3.807 4.170 -0.000 0.000 0.240 173 I C 2.692 178.751 176.117 -0.097 0.000 1.046 173 I CA 1.707 62.978 61.300 -0.047 0.000 1.306 173 I CB -0.629 37.278 38.000 -0.156 0.000 1.018 173 I HN 0.267 nan 8.210 nan 0.000 0.404 174 L N 0.408 121.520 121.223 -0.185 0.000 2.017 174 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 174 L C 2.316 179.111 176.870 -0.124 0.000 1.073 174 L CA 1.576 56.295 54.840 -0.201 0.000 0.745 174 L CB -0.588 41.324 42.059 -0.245 0.000 0.894 174 L HN 0.151 nan 8.230 nan 0.000 0.432 175 L N -0.271 120.843 121.223 -0.182 0.000 1.978 175 L HA -0.320 4.020 4.340 -0.000 0.000 0.218 175 L C 2.553 179.223 176.870 -0.334 0.000 1.075 175 L CA 2.131 56.772 54.840 -0.331 0.000 0.767 175 L CB -0.853 41.021 42.059 -0.307 0.000 0.890 175 L HN 0.454 nan 8.230 nan 0.000 0.434 176 Q N -1.573 118.209 119.800 -0.031 0.000 2.077 176 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 176 Q C 2.171 178.267 176.000 0.161 0.000 0.989 176 Q CA 2.202 58.091 55.803 0.143 0.000 0.853 176 Q CB -0.347 28.503 28.738 0.187 0.000 0.907 176 Q HN 0.467 nan 8.270 nan 0.000 0.418 177 F N 0.149 120.059 119.950 -0.067 0.000 2.171 177 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 177 F C 2.066 177.844 175.800 -0.037 0.000 1.090 177 F CA 0.703 58.669 58.000 -0.057 0.000 1.293 177 F CB -0.574 38.396 39.000 -0.050 0.000 1.013 177 F HN 0.091 nan 8.300 nan 0.000 0.486 178 L N -0.711 120.609 121.223 0.162 0.000 2.083 178 L HA -0.222 4.117 4.340 -0.000 0.000 0.209 178 L C 2.617 179.680 176.870 0.323 0.000 1.083 178 L CA 1.802 56.787 54.840 0.241 0.000 0.752 178 L CB -0.721 41.410 42.059 0.120 0.000 0.899 178 L HN 0.094 nan 8.230 nan 0.000 0.433 179 H N -1.271 117.930 119.070 0.217 0.000 2.326 179 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 179 H C 2.313 177.677 175.328 0.060 0.000 1.081 179 H CA 1.755 57.916 56.048 0.188 0.000 1.334 179 H CB -0.350 29.491 29.762 0.132 0.000 1.385 179 H HN 0.265 nan 8.280 nan 0.000 0.504 180 M N 0.205 119.859 119.600 0.090 0.000 2.106 180 M HA -0.127 4.353 4.480 -0.000 0.000 0.259 180 M C 2.352 178.566 176.300 -0.143 0.000 1.068 180 M CA 1.472 56.724 55.300 -0.080 0.000 1.100 180 M CB -0.914 31.538 32.600 -0.247 0.000 1.351 180 M HN 0.256 nan 8.290 nan 0.000 0.404 181 A N -1.780 120.895 122.820 -0.243 0.000 2.169 181 A HA 0.112 4.432 4.320 -0.000 0.000 0.212 181 A C 0.431 177.476 177.584 -0.899 0.000 1.153 181 A CA 0.326 52.000 52.037 -0.606 0.000 0.756 181 A CB -0.136 18.351 19.000 -0.856 0.000 0.813 181 A HN 0.445 nan 8.150 nan 0.000 0.471 182 F N -1.633 118.349 119.950 0.053 0.000 2.872 182 F HA 0.299 4.826 4.527 -0.000 0.000 0.363 182 F C -2.154 173.600 175.800 -0.077 0.000 1.357 182 F CA -1.546 56.396 58.000 -0.097 0.000 1.174 182 F CB 1.390 40.235 39.000 -0.257 0.000 1.860 182 F HN -0.025 nan 8.300 nan 0.000 0.615 183 P HA -0.308 nan 4.420 nan 0.000 0.218 183 P C 1.791 179.123 177.300 0.054 0.000 1.150 183 P CA 1.704 64.843 63.100 0.065 0.000 0.841 183 P CB 0.137 31.846 31.700 0.016 0.000 0.784 184 Q N -0.854 118.916 119.800 -0.050 0.000 2.135 184 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 184 Q C 2.030 178.055 176.000 0.042 0.000 0.981 184 Q CA 1.802 57.550 55.803 -0.092 0.000 0.856 184 Q CB -1.649 26.931 28.738 -0.264 0.000 0.902 184 Q HN 0.351 nan 8.270 nan 0.000 0.425 185 F N 1.339 121.391 119.950 0.169 0.000 2.259 185 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 185 F C 2.272 178.236 175.800 0.273 0.000 1.088 185 F CA 0.323 58.447 58.000 0.206 0.000 1.358 185 F CB -0.017 39.178 39.000 0.324 0.000 1.040 185 F HN 0.146 nan 8.300 nan 0.000 0.505 186 A N 0.831 123.876 122.820 0.374 0.000 2.291 186 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 186 A C 0.545 178.208 177.584 0.132 0.000 1.262 186 A CA -0.231 51.849 52.037 0.071 0.000 0.867 186 A CB -1.355 17.581 19.000 -0.107 0.000 0.888 186 A HN 0.478 nan 8.150 nan 0.000 0.487 187 E N 0.601 120.891 120.200 0.151 0.000 2.373 187 E HA 0.336 4.686 4.350 -0.000 0.000 0.267 187 E C -0.765 175.866 176.600 0.053 0.000 1.032 187 E CA -0.196 56.248 56.400 0.073 0.000 0.889 187 E CB 0.489 30.227 29.700 0.064 0.000 0.984 187 E HN 0.290 nan 8.360 nan 0.000 0.425 188 K N 2.363 122.743 120.400 -0.033 0.000 2.259 188 K HA 0.410 4.730 4.320 -0.000 0.000 0.252 188 K C 0.297 176.872 176.600 -0.042 0.000 0.936 188 K CA -0.659 55.575 56.287 -0.088 0.000 0.810 188 K CB 2.014 34.383 32.500 -0.218 0.000 1.143 188 K HN 0.696 nan 8.250 nan 0.000 0.427 189 G N 0.886 109.672 108.800 -0.024 0.000 2.479 189 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.275 189 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.275 189 G C -0.010 174.877 174.900 -0.022 0.000 1.421 189 G CA -0.358 44.739 45.100 -0.006 0.000 1.059 189 G HN 0.825 nan 8.290 nan 0.000 0.535 190 E N -1.063 119.130 120.200 -0.011 0.000 2.296 190 E HA 0.157 4.507 4.350 -0.000 0.000 0.196 190 E C 0.314 176.903 176.600 -0.018 0.000 1.143 190 E CA 0.082 56.473 56.400 -0.015 0.000 1.145 190 E CB 0.078 29.774 29.700 -0.007 0.000 1.215 190 E HN 0.540 nan 8.360 nan 0.000 0.447 191 Q N -0.708 119.076 119.800 -0.027 0.000 1.936 191 Q HA 0.184 4.524 4.340 -0.000 0.000 0.196 191 Q C 0.754 176.726 176.000 -0.048 0.000 0.792 191 Q CA 0.074 55.860 55.803 -0.027 0.000 0.972 191 Q CB 1.599 30.330 28.738 -0.012 0.000 1.235 191 Q HN 0.447 nan 8.270 nan 0.000 0.419 192 G N 1.828 110.579 108.800 -0.081 0.000 2.336 192 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.233 192 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.233 192 G C 0.303 175.087 174.900 -0.195 0.000 1.053 192 G CA 0.242 45.255 45.100 -0.144 0.000 0.625 192 G HN 0.441 nan 8.290 nan 0.000 0.511 193 Q N 0.706 120.454 119.800 -0.087 0.000 2.955 193 Q HA 0.055 4.395 4.340 -0.000 0.000 0.361 193 Q C -0.271 175.722 176.000 -0.013 0.000 1.060 193 Q CA 0.243 56.036 55.803 -0.017 0.000 1.177 193 Q CB 0.019 28.773 28.738 0.027 0.000 0.991 193 Q HN 0.488 nan 8.270 nan 0.000 0.414 194 Y N 2.546 122.884 120.300 0.064 0.000 2.457 194 Y HA 0.162 4.712 4.550 -0.000 0.000 0.341 194 Y C 0.636 176.603 175.900 0.112 0.000 1.240 194 Y CA -0.018 58.134 58.100 0.086 0.000 1.437 194 Y CB 0.560 39.098 38.460 0.130 0.000 1.328 194 Y HN 0.565 nan 8.280 nan 0.000 0.588 195 L N 1.480 122.892 121.223 0.314 0.000 2.365 195 L HA 0.373 4.713 4.340 -0.000 0.000 0.267 195 L C -0.155 176.864 176.870 0.248 0.000 1.033 195 L CA -1.320 53.652 54.840 0.220 0.000 0.802 195 L CB 0.824 42.974 42.059 0.152 0.000 1.267 195 L HN 0.474 nan 8.230 nan 0.000 0.457 196 Q N 0.906 120.829 119.800 0.205 0.000 2.354 196 Q HA 0.235 4.575 4.340 -0.000 0.000 0.244 196 Q C -1.034 175.005 176.000 0.065 0.000 0.969 196 Q CA 0.237 56.181 55.803 0.235 0.000 0.885 196 Q CB 0.982 29.875 28.738 0.259 0.000 1.241 196 Q HN 0.316 nan 8.270 nan 0.000 0.461 197 Q N 0.876 120.594 119.800 -0.137 0.000 2.633 197 Q HA 0.312 4.652 4.340 -0.000 0.000 0.292 197 Q C -1.330 174.463 176.000 -0.345 0.000 1.089 197 Q CA -0.706 54.794 55.803 -0.506 0.000 0.811 197 Q CB 1.221 29.008 28.738 -1.586 0.000 1.472 197 Q HN 0.768 nan 8.270 nan 0.000 0.464 198 D N 0.446 120.670 120.400 -0.293 0.000 2.441 198 D HA 0.300 4.939 4.640 -0.000 0.000 0.221 198 D C 0.630 176.789 176.300 -0.234 0.000 1.156 198 D CA -0.050 53.862 54.000 -0.146 0.000 0.896 198 D CB 0.988 41.768 40.800 -0.034 0.000 1.028 198 D HN 0.574 nan 8.370 nan 0.000 0.509 199 A N 4.717 127.205 122.820 -0.553 0.000 2.009 199 A HA -0.284 4.036 4.320 -0.000 0.000 0.222 199 A C 2.003 179.558 177.584 -0.049 0.000 1.175 199 A CA 1.556 53.351 52.037 -0.405 0.000 0.651 199 A CB -0.545 18.044 19.000 -0.686 0.000 0.815 199 A HN 0.763 nan 8.150 nan 0.000 0.459 200 N N -1.103 117.612 118.700 0.026 0.000 2.142 200 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 200 N C 1.755 177.316 175.510 0.085 0.000 1.023 200 N CA 1.192 54.231 53.050 -0.019 0.000 0.852 200 N CB -0.165 38.194 38.487 -0.214 0.000 0.998 200 N HN 0.437 nan 8.380 nan 0.000 0.424 201 E N 0.947 121.189 120.200 0.069 0.000 2.049 201 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 201 E C 2.146 178.811 176.600 0.108 0.000 1.007 201 E CA 0.781 57.230 56.400 0.081 0.000 0.809 201 E CB -0.792 28.974 29.700 0.110 0.000 0.749 201 E HN 0.425 nan 8.360 nan 0.000 0.450 202 C N 0.986 120.323 119.300 0.062 0.000 2.425 202 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 202 C C 2.413 177.371 174.990 -0.053 0.000 1.280 202 C CA 0.653 59.646 59.018 -0.041 0.000 1.744 202 C CB -1.512 26.120 27.740 -0.180 0.000 1.989 202 C HN 0.616 nan 8.230 nan 0.000 0.491 203 W N 1.770 122.992 121.300 -0.130 0.000 2.289 203 W HA -0.162 4.498 4.660 -0.000 0.000 0.328 203 W C 2.151 178.590 176.519 -0.134 0.000 1.241 203 W CA 2.375 59.635 57.345 -0.140 0.000 1.221 203 W CB -1.288 28.078 29.460 -0.156 0.000 1.175 203 W HN 0.377 nan 8.180 nan 0.000 0.457 204 I N 0.999 121.763 120.570 0.323 0.000 2.087 204 I HA -0.422 3.748 4.170 -0.000 0.000 0.240 204 I C 2.660 178.788 176.117 0.018 0.000 1.054 204 I CA 1.835 63.245 61.300 0.183 0.000 1.311 204 I CB -1.378 36.675 38.000 0.088 0.000 1.024 204 I HN 0.080 nan 8.210 nan 0.000 0.402 205 Q N 0.334 120.086 119.800 -0.081 0.000 2.217 205 Q HA -0.205 4.135 4.340 -0.000 0.000 0.209 205 Q C 2.222 178.157 176.000 -0.107 0.000 0.988 205 Q CA 1.811 57.472 55.803 -0.237 0.000 0.878 205 Q CB -0.337 27.995 28.738 -0.678 0.000 0.909 205 Q HN 0.645 nan 8.270 nan 0.000 0.424 206 M N -1.142 118.390 119.600 -0.113 0.000 2.193 206 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 206 M C 2.069 178.291 176.300 -0.129 0.000 1.071 206 M CA 0.829 56.068 55.300 -0.102 0.000 1.140 206 M CB -0.253 32.210 32.600 -0.229 0.000 1.369 206 M HN 0.162 nan 8.290 nan 0.000 0.423 207 M N 0.002 119.501 119.600 -0.169 0.000 2.080 207 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 207 M C 2.190 178.447 176.300 -0.072 0.000 1.068 207 M CA 1.814 57.019 55.300 -0.158 0.000 1.109 207 M CB -1.393 31.160 32.600 -0.077 0.000 1.342 207 M HN 0.266 nan 8.290 nan 0.000 0.405 208 R N 0.216 120.708 120.500 -0.014 0.000 2.103 208 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 208 R C 1.988 178.304 176.300 0.028 0.000 1.142 208 R CA 1.900 58.015 56.100 0.024 0.000 0.960 208 R CB -0.254 30.075 30.300 0.049 0.000 0.858 208 R HN 0.231 nan 8.270 nan 0.000 0.439 209 V N 1.281 121.219 119.914 0.041 0.000 2.214 209 V HA -0.295 3.825 4.120 -0.000 0.000 0.244 209 V C 2.450 178.517 176.094 -0.044 0.000 1.045 209 V CA 2.180 64.498 62.300 0.030 0.000 0.993 209 V CB -0.753 31.105 31.823 0.058 0.000 0.633 209 V HN 0.342 nan 8.190 nan 0.000 0.449 210 L N -0.040 121.128 121.223 -0.093 0.000 2.085 210 L HA -0.368 3.972 4.340 -0.000 0.000 0.218 210 L C 2.764 179.586 176.870 -0.081 0.000 1.080 210 L CA 2.385 57.145 54.840 -0.135 0.000 0.776 210 L CB -0.817 41.151 42.059 -0.151 0.000 0.891 210 L HN 0.523 nan 8.230 nan 0.000 0.437 211 Q N 0.833 120.609 119.800 -0.040 0.000 2.096 211 Q HA -0.280 4.060 4.340 -0.000 0.000 0.208 211 Q C 1.489 177.497 176.000 0.014 0.000 0.993 211 Q CA 2.242 58.051 55.803 0.010 0.000 0.862 211 Q CB -0.101 28.654 28.738 0.028 0.000 0.915 211 Q HN 0.713 nan 8.270 nan 0.000 0.416 212 Q N -1.413 118.388 119.800 0.002 0.000 2.296 212 Q HA 0.171 4.511 4.340 -0.000 0.000 0.273 212 Q C -0.005 175.987 176.000 -0.013 0.000 0.900 212 Q CA -0.244 55.564 55.803 0.008 0.000 0.993 212 Q CB 0.912 29.662 28.738 0.020 0.000 1.132 212 Q HN 0.070 nan 8.270 nan 0.000 0.439 213 K N -0.132 120.239 120.400 -0.049 0.000 2.948 213 K HA 0.233 4.552 4.320 -0.000 0.000 0.182 213 K C 0.024 176.560 176.600 -0.108 0.000 1.750 213 K CA 0.039 56.269 56.287 -0.094 0.000 1.390 213 K CB 0.463 32.819 32.500 -0.239 0.000 1.986 213 K HN 0.227 nan 8.250 nan 0.000 0.628 214 L N 3.928 125.072 121.223 -0.133 0.000 2.515 214 L HA 0.141 4.481 4.340 -0.000 0.000 0.281 214 L C 0.658 177.540 176.870 0.020 0.000 1.131 214 L CA -0.002 54.793 54.840 -0.075 0.000 0.905 214 L CB 0.209 42.223 42.059 -0.074 0.000 1.246 214 L HN 0.194 nan 8.230 nan 0.000 0.463 215 E N 2.679 122.915 120.200 0.059 0.000 2.398 215 E HA 0.327 4.677 4.350 -0.000 0.000 0.263 215 E C -0.031 176.616 176.600 0.079 0.000 1.046 215 E CA -0.448 55.995 56.400 0.072 0.000 0.908 215 E CB 1.067 30.814 29.700 0.079 0.000 0.963 215 E HN 0.651 nan 8.360 nan 0.000 0.431 216 A N 3.981 126.855 122.820 0.089 0.000 2.327 216 A HA 0.311 4.631 4.320 -0.000 0.000 0.255 216 A C 0.216 177.861 177.584 0.101 0.000 1.099 216 A CA -0.379 51.725 52.037 0.113 0.000 0.801 216 A CB 0.233 19.302 19.000 0.115 0.000 1.062 216 A HN 0.668 nan 8.150 nan 0.000 0.496 217 I N -0.321 120.324 120.570 0.125 0.000 3.021 217 I HA 0.321 4.491 4.170 -0.000 0.000 0.303 217 I C 0.511 176.675 176.117 0.078 0.000 1.044 217 I CA 0.077 61.439 61.300 0.103 0.000 1.266 217 I CB 0.572 38.654 38.000 0.137 0.000 1.447 217 I HN 0.701 nan 8.210 nan 0.000 0.593 218 E N 1.116 121.352 120.200 0.061 0.000 2.416 218 E HA 0.459 4.808 4.350 -0.000 0.000 0.273 218 E C -1.460 175.163 176.600 0.038 0.000 0.935 218 E CA -0.735 55.692 56.400 0.046 0.000 0.784 218 E CB 2.746 32.470 29.700 0.040 0.000 1.301 218 E HN 0.474 nan 8.360 nan 0.000 0.454 219 D N 0.798 121.217 120.400 0.031 0.000 2.653 219 D HA 0.206 4.846 4.640 -0.000 0.000 0.258 219 D C -1.117 175.196 176.300 0.023 0.000 1.252 219 D CA -0.187 53.829 54.000 0.026 0.000 0.777 219 D CB 1.793 42.609 40.800 0.025 0.000 1.339 219 D HN 0.479 nan 8.370 nan 0.000 0.422 240 S N 0.983 116.735 115.700 0.087 0.000 2.548 240 S HA 0.238 4.708 4.470 -0.000 0.000 0.276 240 S C 0.169 174.859 174.600 0.150 0.000 1.129 240 S CA -0.686 57.574 58.200 0.101 0.000 0.931 240 S CB 2.476 65.731 63.200 0.092 0.000 1.068 240 S HN 0.167 nan 8.310 nan 0.000 0.480 241 L N 3.609 124.924 121.223 0.153 0.000 2.042 241 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 241 L C 1.749 178.824 176.870 0.341 0.000 1.076 241 L CA 1.916 56.888 54.840 0.220 0.000 0.749 241 L CB -0.556 41.583 42.059 0.133 0.000 0.893 241 L HN 0.779 nan 8.230 nan 0.000 0.432 242 I N -0.131 120.624 120.570 0.308 0.000 2.118 242 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 242 I C 2.253 178.683 176.117 0.521 0.000 1.070 242 I CA 1.725 63.319 61.300 0.489 0.000 1.327 242 I CB -1.517 36.612 38.000 0.215 0.000 1.034 242 I HN 0.380 nan 8.210 nan 0.000 0.405 243 D N 0.514 121.095 120.400 0.302 0.000 2.203 243 D HA -0.234 4.406 4.640 -0.000 0.000 0.199 243 D C 2.217 178.648 176.300 0.218 0.000 0.997 243 D CA 1.301 55.438 54.000 0.228 0.000 0.863 243 D CB -0.037 40.853 40.800 0.149 0.000 0.928 243 D HN 0.569 nan 8.370 nan 0.000 0.458 244 Q N -0.980 118.982 119.800 0.269 0.000 2.096 244 Q HA -0.065 4.275 4.340 -0.000 0.000 0.197 244 Q C 1.498 177.522 176.000 0.040 0.000 0.964 244 Q CA 0.842 56.749 55.803 0.173 0.000 0.838 244 Q CB 0.047 28.950 28.738 0.275 0.000 0.906 244 Q HN 0.307 nan 8.270 nan 0.000 0.444 245 F N -1.982 117.956 119.950 -0.019 0.000 2.695 245 F HA 0.174 4.700 4.527 -0.000 0.000 0.303 245 F C 0.707 176.169 175.800 -0.563 0.000 1.091 245 F CA 0.079 57.917 58.000 -0.270 0.000 1.300 245 F CB 0.574 39.377 39.000 -0.328 0.000 1.071 245 F HN -0.028 nan 8.300 nan 0.000 0.578 246 F N -1.201 118.939 119.950 0.317 0.000 2.880 246 F HA 0.372 4.899 4.527 -0.000 0.000 0.346 246 F C 1.621 177.499 175.800 0.131 0.000 1.054 246 F CA -0.688 57.448 58.000 0.226 0.000 1.151 246 F CB -0.473 38.663 39.000 0.225 0.000 1.066 246 F HN -0.215 nan 8.300 nan 0.000 0.566 247 G N 2.088 111.039 108.800 0.252 0.000 2.365 247 G HA2 0.422 4.382 3.960 -0.000 0.000 0.249 247 G HA3 0.422 4.382 3.960 -0.000 0.000 0.249 247 G C -0.668 174.261 174.900 0.048 0.000 1.288 247 G CA 0.093 45.281 45.100 0.146 0.000 0.887 247 G HN -0.039 nan 8.290 nan 0.000 0.524 248 V N 2.734 122.665 119.914 0.030 0.000 2.769 248 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 248 V C -0.218 175.785 176.094 -0.151 0.000 1.061 248 V CA -0.798 61.428 62.300 -0.123 0.000 0.931 248 V CB 2.163 33.900 31.823 -0.144 0.000 1.010 248 V HN 0.873 nan 8.190 nan 0.000 0.433 249 E N 2.242 122.227 120.200 -0.359 0.000 2.317 249 E HA 0.697 5.046 4.350 -0.000 0.000 0.270 249 E C -1.824 174.514 176.600 -0.436 0.000 0.885 249 E CA -0.470 55.809 56.400 -0.202 0.000 0.760 249 E CB 2.724 32.365 29.700 -0.098 0.000 1.227 249 E HN 0.459 nan 8.360 nan 0.000 0.434 250 F N 0.393 120.333 119.950 -0.016 0.000 2.631 250 F HA 0.416 4.943 4.527 -0.000 0.000 0.328 250 F C -0.074 175.713 175.800 -0.022 0.000 1.067 250 F CA -0.866 57.119 58.000 -0.024 0.000 0.969 250 F CB 1.766 40.751 39.000 -0.025 0.000 1.332 250 F HN 0.260 nan 8.300 nan 0.000 0.490 251 E N 0.604 120.909 120.200 0.175 0.000 2.220 251 E HA 0.370 4.720 4.350 -0.000 0.000 0.256 251 E C -1.235 175.412 176.600 0.079 0.000 0.881 251 E CA -0.692 55.761 56.400 0.087 0.000 0.766 251 E CB 1.803 31.527 29.700 0.039 0.000 1.187 251 E HN 0.597 nan 8.360 nan 0.000 0.419 252 T N -0.040 114.547 114.554 0.054 0.000 2.758 252 T HA 0.459 4.808 4.350 -0.000 0.000 0.285 252 T C 0.034 174.744 174.700 0.016 0.000 0.981 252 T CA -0.861 61.254 62.100 0.026 0.000 0.965 252 T CB 1.199 70.065 68.868 -0.003 0.000 0.927 252 T HN 0.312 nan 8.240 nan 0.000 0.448 253 T N 1.601 116.165 114.554 0.017 0.000 2.792 253 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 253 T C -0.310 174.408 174.700 0.029 0.000 0.990 253 T CA -0.916 61.196 62.100 0.021 0.000 0.960 253 T CB 1.251 70.132 68.868 0.022 0.000 0.939 253 T HN 0.779 nan 8.240 nan 0.000 0.439 254 M N 3.784 123.407 119.600 0.040 0.000 2.103 254 M HA 0.415 4.895 4.480 -0.000 0.000 0.350 254 M C -0.385 176.011 176.300 0.160 0.000 1.100 254 M CA -0.626 54.721 55.300 0.078 0.000 1.042 254 M CB 0.435 33.053 32.600 0.031 0.000 1.368 254 M HN 0.618 nan 8.290 nan 0.000 0.404 255 K N 2.903 123.383 120.400 0.134 0.000 2.174 255 K HA 0.271 4.591 4.320 -0.000 0.000 0.275 255 K C -0.894 175.750 176.600 0.074 0.000 1.015 255 K CA -0.433 55.916 56.287 0.104 0.000 0.933 255 K CB 1.142 33.662 32.500 0.033 0.000 1.025 255 K HN 0.782 nan 8.250 nan 0.000 0.463 256 C N 4.526 123.768 119.300 -0.097 0.000 2.555 256 C HA 0.104 4.564 4.460 -0.000 0.000 0.385 256 C C 1.665 176.423 174.990 -0.386 0.000 1.296 256 C CA -0.281 58.332 59.018 -0.675 0.000 1.757 256 C CB -0.810 26.485 27.740 -0.742 0.000 2.445 256 C HN 0.976 nan 8.230 nan 0.000 0.571 257 T N 3.611 117.952 114.554 -0.355 0.000 2.516 257 T HA -0.191 4.159 4.350 -0.000 0.000 0.261 257 T C 0.498 175.099 174.700 -0.165 0.000 1.130 257 T CA 1.421 63.409 62.100 -0.186 0.000 1.193 257 T CB -0.414 68.372 68.868 -0.137 0.000 0.864 257 T HN 0.836 nan 8.240 nan 0.000 0.410 258 E N 2.150 122.239 120.200 -0.185 0.000 2.562 258 E HA 0.048 4.398 4.350 -0.000 0.000 0.241 258 E C 1.120 177.649 176.600 -0.119 0.000 1.136 258 E CA -0.167 56.155 56.400 -0.130 0.000 0.952 258 E CB 0.060 29.686 29.700 -0.123 0.000 0.975 258 E HN 0.256 nan 8.360 nan 0.000 0.494 259 S N 2.843 118.494 115.700 -0.082 0.000 2.652 259 S HA -0.351 4.119 4.470 -0.000 0.000 0.326 259 S C 1.029 175.592 174.600 -0.060 0.000 1.305 259 S CA 1.933 60.096 58.200 -0.061 0.000 1.109 259 S CB -0.489 62.686 63.200 -0.041 0.000 1.096 259 S HN 0.800 nan 8.310 nan 0.000 0.449 260 E N 2.806 122.968 120.200 -0.064 0.000 3.484 260 E HA -0.170 4.180 4.350 -0.000 0.000 0.226 260 E C -0.083 176.490 176.600 -0.044 0.000 0.976 260 E CA 0.423 56.793 56.400 -0.049 0.000 0.922 260 E CB -0.634 29.033 29.700 -0.054 0.000 0.897 260 E HN 0.500 nan 8.360 nan 0.000 0.572 261 E N 4.250 124.435 120.200 -0.025 0.000 2.059 261 E HA -0.008 4.342 4.350 -0.000 0.000 0.262 261 E C -0.485 176.116 176.600 0.003 0.000 1.230 261 E CA 0.103 56.496 56.400 -0.013 0.000 0.951 261 E CB 0.249 29.944 29.700 -0.008 0.000 1.038 261 E HN 0.541 nan 8.360 nan 0.000 0.425 262 E N 3.096 123.305 120.200 0.015 0.000 2.249 262 E HA 0.124 4.474 4.350 -0.000 0.000 0.263 262 E C -0.608 176.021 176.600 0.047 0.000 0.950 262 E CA -0.926 55.499 56.400 0.042 0.000 0.827 262 E CB 1.091 30.841 29.700 0.084 0.000 1.220 262 E HN 0.547 nan 8.360 nan 0.000 0.411 263 E N 0.103 120.330 120.200 0.045 0.000 2.452 263 E HA 0.069 4.419 4.350 -0.000 0.000 0.261 263 E C -0.563 176.071 176.600 0.056 0.000 0.987 263 E CA -0.290 56.133 56.400 0.039 0.000 0.926 263 E CB 0.427 30.144 29.700 0.029 0.000 0.934 263 E HN 0.027 nan 8.360 nan 0.000 0.452 264 V N 4.288 124.230 119.914 0.047 0.000 2.372 264 V HA 0.060 4.180 4.120 -0.000 0.000 0.261 264 V C 0.271 176.389 176.094 0.040 0.000 1.055 264 V CA -0.657 61.677 62.300 0.057 0.000 0.930 264 V CB 0.146 31.995 31.823 0.044 0.000 1.031 264 V HN 0.783 nan 8.190 nan 0.000 0.479 265 T N 4.461 119.037 114.554 0.036 0.000 2.871 265 T HA 0.175 4.525 4.350 -0.000 0.000 0.296 265 T C 0.031 174.737 174.700 0.010 0.000 0.998 265 T CA -0.397 61.710 62.100 0.011 0.000 1.162 265 T CB 0.390 69.249 68.868 -0.015 0.000 0.947 265 T HN 0.503 nan 8.240 nan 0.000 0.536 266 K N 1.723 122.127 120.400 0.008 0.000 2.095 266 K HA 0.767 5.087 4.320 -0.000 0.000 0.252 266 K C 0.390 176.993 176.600 0.006 0.000 0.977 266 K CA -0.706 55.587 56.287 0.009 0.000 0.900 266 K CB 2.129 34.636 32.500 0.010 0.000 1.060 266 K HN 0.905 nan 8.250 nan 0.000 0.449 267 G N 0.763 109.570 108.800 0.011 0.000 2.576 267 G HA2 0.412 4.372 3.960 -0.000 0.000 0.290 267 G HA3 0.412 4.372 3.960 -0.000 0.000 0.290 267 G C -1.618 173.299 174.900 0.029 0.000 1.442 267 G CA -0.707 44.401 45.100 0.013 0.000 0.792 267 G HN 0.310 nan 8.290 nan 0.000 0.491 268 K N 0.429 120.849 120.400 0.034 0.000 2.427 268 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 268 K C -1.020 175.621 176.600 0.069 0.000 0.931 268 K CA -0.658 55.663 56.287 0.058 0.000 0.793 268 K CB 2.958 35.484 32.500 0.043 0.000 1.211 268 K HN 0.604 nan 8.250 nan 0.000 0.426 269 E N 1.357 121.632 120.200 0.124 0.000 2.393 269 E HA 0.390 4.740 4.350 -0.000 0.000 0.273 269 E C -0.992 175.750 176.600 0.236 0.000 0.918 269 E CA -1.086 55.393 56.400 0.132 0.000 0.773 269 E CB 2.020 31.761 29.700 0.068 0.000 1.275 269 E HN 0.390 nan 8.360 nan 0.000 0.451 270 N N 1.146 119.955 118.700 0.182 0.000 2.381 270 N HA 0.465 5.205 4.740 -0.000 0.000 0.294 270 N C -1.045 174.589 175.510 0.206 0.000 1.216 270 N CA -0.607 52.562 53.050 0.199 0.000 0.803 270 N CB 2.194 40.751 38.487 0.116 0.000 1.372 270 N HN 0.398 nan 8.380 nan 0.000 0.500 271 Q N 0.195 120.130 119.800 0.225 0.000 2.647 271 Q HA 0.342 4.682 4.340 -0.000 0.000 0.283 271 Q C -0.177 175.926 176.000 0.171 0.000 0.943 271 Q CA -0.480 55.435 55.803 0.186 0.000 0.813 271 Q CB 1.939 30.814 28.738 0.229 0.000 1.477 271 Q HN 0.377 nan 8.270 nan 0.000 0.393 272 L N -0.294 121.012 121.223 0.138 0.000 2.701 272 L HA 0.316 4.656 4.340 -0.000 0.000 0.238 272 L C 0.315 177.266 176.870 0.134 0.000 1.106 272 L CA 0.374 55.314 54.840 0.167 0.000 0.898 272 L CB 0.652 42.804 42.059 0.156 0.000 1.188 272 L HN 0.528 nan 8.230 nan 0.000 0.508 273 Q N 0.951 120.792 119.800 0.069 0.000 2.397 273 Q HA 0.534 4.874 4.340 -0.000 0.000 0.275 273 Q C -1.864 174.149 176.000 0.022 0.000 1.090 273 Q CA -0.706 55.087 55.803 -0.018 0.000 0.809 273 Q CB 3.156 31.829 28.738 -0.108 0.000 1.362 273 Q HN -0.011 nan 8.270 nan 0.000 0.431 274 L N 2.176 123.395 121.223 -0.005 0.000 2.362 274 L HA 0.585 4.925 4.340 -0.000 0.000 0.275 274 L C -1.075 175.785 176.870 -0.018 0.000 0.998 274 L CA -0.052 54.809 54.840 0.036 0.000 0.820 274 L CB 2.048 44.142 42.059 0.059 0.000 1.270 274 L HN 0.749 nan 8.230 nan 0.000 0.415 275 S N 3.014 118.708 115.700 -0.010 0.000 2.681 275 S HA 0.705 5.175 4.470 -0.000 0.000 0.299 275 S C -0.515 174.098 174.600 0.021 0.000 1.113 275 S CA -0.773 57.426 58.200 -0.002 0.000 1.013 275 S CB 1.543 64.753 63.200 0.016 0.000 1.076 275 S HN 0.915 nan 8.310 nan 0.000 0.534 276 C N 2.930 122.256 119.300 0.044 0.000 2.340 276 C HA 0.718 5.178 4.460 -0.000 0.000 0.323 276 C C -0.360 174.704 174.990 0.124 0.000 1.260 276 C CA -1.033 58.026 59.018 0.069 0.000 1.464 276 C CB -0.861 26.905 27.740 0.044 0.000 2.156 276 C HN 0.820 nan 8.230 nan 0.000 0.476 277 F N 5.946 125.888 119.950 -0.014 0.000 2.471 277 F HA 0.637 5.163 4.527 -0.000 0.000 0.353 277 F C 0.002 175.792 175.800 -0.016 0.000 1.113 277 F CA -0.533 57.459 58.000 -0.013 0.000 1.262 277 F CB 0.517 39.511 39.000 -0.010 0.000 1.146 277 F HN 0.564 nan 8.300 nan 0.000 0.578 278 I N 6.260 126.420 120.570 -0.684 0.000 2.517 278 I HA 0.265 4.435 4.170 -0.000 0.000 0.280 278 I C -0.892 174.805 176.117 -0.700 0.000 1.061 278 I CA -0.509 60.481 61.300 -0.516 0.000 1.091 278 I CB 1.139 38.954 38.000 -0.308 0.000 1.205 278 I HN 0.517 nan 8.210 nan 0.000 0.459 279 N N 6.258 124.644 118.700 -0.524 0.000 2.777 279 N HA 0.148 4.888 4.740 -0.000 0.000 0.260 279 N C -0.058 175.380 175.510 -0.121 0.000 1.113 279 N CA -0.153 52.686 53.050 -0.352 0.000 0.996 279 N CB 1.798 40.030 38.487 -0.426 0.000 1.584 279 N HN 0.757 nan 8.380 nan 0.000 0.573 280 Q N 0.988 120.743 119.800 -0.075 0.000 1.984 280 Q HA -0.353 3.986 4.340 -0.000 0.000 0.269 280 Q C 0.446 176.447 176.000 0.001 0.000 2.610 280 Q CA 2.749 58.542 55.803 -0.017 0.000 0.582 280 Q CB -0.983 27.763 28.738 0.014 0.000 1.004 280 Q HN 0.733 nan 8.270 nan 0.000 0.603 281 E N 0.807 121.022 120.200 0.026 0.000 2.448 281 E HA -0.057 4.293 4.350 -0.000 0.000 0.203 281 E C -0.065 176.557 176.600 0.038 0.000 1.046 281 E CA 0.766 57.189 56.400 0.038 0.000 0.871 281 E CB -0.048 29.691 29.700 0.065 0.000 0.790 281 E HN 0.107 nan 8.360 nan 0.000 0.545 282 V N 1.804 121.734 119.914 0.026 0.000 2.406 282 V HA 0.076 4.196 4.120 -0.000 0.000 0.272 282 V C 0.889 177.020 176.094 0.062 0.000 1.043 282 V CA -0.117 62.210 62.300 0.046 0.000 0.915 282 V CB 1.497 33.330 31.823 0.017 0.000 0.988 282 V HN 0.041 nan 8.190 nan 0.000 0.466 283 K N 3.031 123.497 120.400 0.110 0.000 2.380 283 K HA 0.283 4.603 4.320 -0.000 0.000 0.200 283 K C 0.161 177.028 176.600 0.444 0.000 1.201 283 K CA 0.598 57.001 56.287 0.194 0.000 0.916 283 K CB 0.586 33.146 32.500 0.100 0.000 1.187 283 K HN 0.584 nan 8.250 nan 0.000 0.498 284 Y N 0.370 120.720 120.300 0.082 0.000 2.568 284 Y HA 0.057 4.606 4.550 -0.000 0.000 0.327 284 Y C 1.463 177.457 175.900 0.157 0.000 1.163 284 Y CA -1.037 57.134 58.100 0.118 0.000 1.219 284 Y CB 1.164 39.700 38.460 0.128 0.000 1.308 284 Y HN -0.228 nan 8.280 nan 0.000 0.503 285 L N 0.666 122.091 121.223 0.337 0.000 2.017 285 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 285 L C 1.862 178.886 176.870 0.257 0.000 1.073 285 L CA 1.685 56.688 54.840 0.272 0.000 0.745 285 L CB -1.083 41.146 42.059 0.284 0.000 0.894 285 L HN 0.706 nan 8.230 nan 0.000 0.432 286 F N 0.700 120.753 119.950 0.172 0.000 2.043 286 F HA -0.313 4.214 4.527 -0.000 0.000 0.297 286 F C 2.511 178.382 175.800 0.118 0.000 1.121 286 F CA 2.564 60.644 58.000 0.133 0.000 1.199 286 F CB -0.981 38.106 39.000 0.145 0.000 0.968 286 F HN 0.137 nan 8.300 nan 0.000 0.478 287 T N -0.431 114.315 114.554 0.321 0.000 2.649 287 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 287 T C 2.076 176.847 174.700 0.118 0.000 1.036 287 T CA 1.663 63.876 62.100 0.190 0.000 1.157 287 T CB -1.305 67.657 68.868 0.158 0.000 0.861 287 T HN 0.504 nan 8.240 nan 0.000 0.445 288 G N 0.909 109.781 108.800 0.120 0.000 2.404 288 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.215 288 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.215 288 G C 1.522 176.457 174.900 0.058 0.000 1.174 288 G CA 0.513 45.680 45.100 0.111 0.000 0.780 288 G HN 0.454 nan 8.290 nan 0.000 0.537 289 L N 0.010 121.212 121.223 -0.035 0.000 1.994 289 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 289 L C 2.810 179.603 176.870 -0.128 0.000 1.071 289 L CA 1.614 56.389 54.840 -0.108 0.000 0.745 289 L CB -0.512 41.401 42.059 -0.243 0.000 0.892 289 L HN 0.175 nan 8.230 nan 0.000 0.431 290 K N 0.102 120.381 120.400 -0.201 0.000 2.015 290 K HA -0.264 4.056 4.320 -0.000 0.000 0.220 290 K C 2.148 178.717 176.600 -0.051 0.000 1.055 290 K CA 1.681 57.888 56.287 -0.134 0.000 0.951 290 K CB -0.320 32.139 32.500 -0.068 0.000 0.725 290 K HN 0.103 nan 8.250 nan 0.000 0.449 291 L N 1.139 122.360 121.223 -0.002 0.000 2.103 291 L HA -0.230 4.109 4.340 -0.000 0.000 0.215 291 L C 2.101 178.932 176.870 -0.064 0.000 1.080 291 L CA 1.731 56.572 54.840 0.001 0.000 0.764 291 L CB -0.788 41.331 42.059 0.100 0.000 0.890 291 L HN 0.213 nan 8.230 nan 0.000 0.435 292 R N -0.458 120.015 120.500 -0.046 0.000 2.328 292 R HA 0.028 4.368 4.340 -0.000 0.000 0.206 292 R C 1.280 177.512 176.300 -0.114 0.000 0.990 292 R CA 0.598 56.648 56.100 -0.084 0.000 1.085 292 R CB -0.315 29.965 30.300 -0.033 0.000 0.998 292 R HN 0.448 nan 8.270 nan 0.000 0.484 293 L N -1.502 119.664 121.223 -0.095 0.000 3.128 293 L HA 0.285 4.625 4.340 -0.000 0.000 0.277 293 L C 0.289 177.120 176.870 -0.066 0.000 1.171 293 L CA -0.117 54.668 54.840 -0.092 0.000 1.008 293 L CB 0.431 42.455 42.059 -0.057 0.000 1.442 293 L HN -0.101 nan 8.230 nan 0.000 0.584 294 Q N 1.826 121.591 119.800 -0.057 0.000 2.715 294 Q HA 0.261 4.601 4.340 -0.000 0.000 0.399 294 Q C -0.561 175.410 176.000 -0.050 0.000 1.017 294 Q CA 0.029 55.810 55.803 -0.038 0.000 1.077 294 Q CB 0.686 29.412 28.738 -0.019 0.000 1.350 294 Q HN 0.392 nan 8.270 nan 0.000 0.421 295 E N 0.880 121.041 120.200 -0.066 0.000 2.415 295 E HA -0.031 4.319 4.350 -0.000 0.000 0.262 295 E C -0.146 176.431 176.600 -0.038 0.000 1.038 295 E CA 0.290 56.646 56.400 -0.073 0.000 0.921 295 E CB 0.730 30.379 29.700 -0.085 0.000 0.950 295 E HN 0.164 nan 8.360 nan 0.000 0.438 296 E N 3.516 123.694 120.200 -0.037 0.000 2.373 296 E HA 0.142 4.492 4.350 -0.000 0.000 0.233 296 E C -0.489 176.115 176.600 0.008 0.000 1.035 296 E CA -0.277 56.119 56.400 -0.007 0.000 0.930 296 E CB 0.141 29.833 29.700 -0.013 0.000 1.278 296 E HN 0.404 nan 8.360 nan 0.000 0.452 297 I N 1.515 122.100 120.570 0.026 0.000 2.836 297 I HA 0.020 4.190 4.170 -0.000 0.000 0.285 297 I C 0.393 176.562 176.117 0.087 0.000 1.174 297 I CA 0.491 61.809 61.300 0.030 0.000 1.405 297 I CB 1.172 39.174 38.000 0.002 0.000 1.385 297 I HN 0.280 nan 8.210 nan 0.000 0.594 298 T N 4.779 119.369 114.554 0.059 0.000 3.410 298 T HA 0.199 4.548 4.350 -0.000 0.000 0.328 298 T C -0.204 174.534 174.700 0.063 0.000 1.567 298 T CA -0.819 61.337 62.100 0.094 0.000 1.626 298 T CB -0.020 68.880 68.868 0.053 0.000 0.939 298 T HN 0.573 nan 8.240 nan 0.000 0.656 299 K N 0.700 121.124 120.400 0.040 0.000 2.132 299 K HA 0.559 4.879 4.320 -0.000 0.000 0.241 299 K C -0.060 176.561 176.600 0.034 0.000 1.000 299 K CA -0.992 55.268 56.287 -0.045 0.000 0.911 299 K CB 1.458 33.837 32.500 -0.201 0.000 1.093 299 K HN 0.202 nan 8.250 nan 0.000 0.460 300 Q N 0.888 120.691 119.800 0.006 0.000 2.327 300 Q HA 0.070 4.410 4.340 -0.000 0.000 0.254 300 Q C -0.814 175.232 176.000 0.078 0.000 0.952 300 Q CA -0.326 55.508 55.803 0.052 0.000 0.884 300 Q CB 1.253 30.003 28.738 0.021 0.000 1.224 300 Q HN 0.627 nan 8.270 nan 0.000 0.422 301 S N 3.525 119.313 115.700 0.146 0.000 2.513 301 S HA 0.312 4.781 4.470 -0.000 0.000 0.276 301 S C -1.817 172.838 174.600 0.092 0.000 1.254 301 S CA -1.627 56.683 58.200 0.183 0.000 1.053 301 S CB 0.828 64.140 63.200 0.187 0.000 0.958 301 S HN 0.610 nan 8.310 nan 0.000 0.491 302 P HA 0.089 nan 4.420 nan 0.000 0.242 302 P C 0.617 177.943 177.300 0.043 0.000 1.197 302 P CA 0.543 63.670 63.100 0.045 0.000 0.765 302 P CB 0.144 31.865 31.700 0.035 0.000 0.936 303 T N -0.720 113.866 114.554 0.054 0.000 3.138 303 T HA 0.120 4.470 4.350 -0.000 0.000 0.245 303 T C 1.428 176.144 174.700 0.028 0.000 0.982 303 T CA 0.298 62.419 62.100 0.036 0.000 1.134 303 T CB -0.401 68.488 68.868 0.034 0.000 1.032 303 T HN -0.068 nan 8.240 nan 0.000 0.442 304 L N 1.672 122.915 121.223 0.033 0.000 2.395 304 L HA 0.199 4.538 4.340 -0.000 0.000 0.218 304 L C 0.709 177.593 176.870 0.024 0.000 1.130 304 L CA 0.858 55.712 54.840 0.023 0.000 0.826 304 L CB -0.760 41.311 42.059 0.020 0.000 0.941 304 L HN 0.222 nan 8.230 nan 0.000 0.451 305 Q N 0.390 120.208 119.800 0.030 0.000 2.475 305 Q HA -0.227 4.113 4.340 -0.000 0.000 0.280 305 Q C -0.413 175.601 176.000 0.023 0.000 1.234 305 Q CA 0.995 56.812 55.803 0.023 0.000 0.873 305 Q CB -1.756 26.991 28.738 0.016 0.000 1.256 305 Q HN 0.786 nan 8.270 nan 0.000 0.475 306 R N -2.038 118.482 120.500 0.033 0.000 2.736 306 R HA 0.380 4.720 4.340 -0.000 0.000 0.250 306 R C -0.844 175.485 176.300 0.048 0.000 1.098 306 R CA -0.680 55.439 56.100 0.031 0.000 0.978 306 R CB 0.012 30.324 30.300 0.021 0.000 1.263 306 R HN -0.101 nan 8.270 nan 0.000 0.460 307 N N 0.961 119.689 118.700 0.047 0.000 2.219 307 N HA 0.245 4.984 4.740 -0.000 0.000 0.263 307 N C -0.603 174.952 175.510 0.074 0.000 1.269 307 N CA 1.351 54.442 53.050 0.067 0.000 0.831 307 N CB 0.711 39.225 38.487 0.045 0.000 1.059 307 N HN 0.757 nan 8.380 nan 0.000 0.475 308 A N 2.430 125.328 122.820 0.130 0.000 2.566 308 A HA 0.555 4.875 4.320 -0.000 0.000 0.292 308 A C -0.468 177.180 177.584 0.106 0.000 1.112 308 A CA -0.720 51.356 52.037 0.065 0.000 0.707 308 A CB 1.301 20.296 19.000 -0.009 0.000 1.302 308 A HN 0.572 nan 8.150 nan 0.000 0.409 309 L N 1.464 122.679 121.223 -0.013 0.000 2.331 309 L HA 0.420 4.760 4.340 -0.000 0.000 0.278 309 L C -1.046 175.763 176.870 -0.102 0.000 1.106 309 L CA -0.033 54.816 54.840 0.015 0.000 0.824 309 L CB 0.498 42.547 42.059 -0.017 0.000 1.142 309 L HN 0.794 nan 8.230 nan 0.000 0.443 310 Y N 3.706 123.996 120.300 -0.016 0.000 2.675 310 Y HA 0.605 5.155 4.550 -0.000 0.000 0.328 310 Y C -0.053 175.835 175.900 -0.021 0.000 1.092 310 Y CA -0.708 57.382 58.100 -0.017 0.000 1.190 310 Y CB 1.743 40.192 38.460 -0.018 0.000 1.350 310 Y HN 0.262 nan 8.280 nan 0.000 0.525 311 I N 1.314 121.975 120.570 0.153 0.000 2.548 311 I HA 0.263 4.432 4.170 -0.000 0.000 0.287 311 I C -1.021 175.134 176.117 0.063 0.000 1.103 311 I CA -0.824 60.517 61.300 0.069 0.000 1.049 311 I CB 1.973 39.989 38.000 0.027 0.000 1.232 311 I HN 0.380 nan 8.210 nan 0.000 0.429 312 K N 5.867 126.284 120.400 0.029 0.000 2.357 312 K HA 0.366 4.686 4.320 -0.000 0.000 0.251 312 K C -0.180 176.415 176.600 -0.008 0.000 1.069 312 K CA -0.332 55.960 56.287 0.008 0.000 0.994 312 K CB 0.766 33.256 32.500 -0.017 0.000 1.411 312 K HN 0.681 nan 8.250 nan 0.000 0.450 313 S N 1.709 117.412 115.700 0.004 0.000 2.548 313 S HA 0.281 4.751 4.470 -0.000 0.000 0.277 313 S C -0.334 174.270 174.600 0.007 0.000 1.315 313 S CA -0.664 57.538 58.200 0.003 0.000 1.050 313 S CB 1.373 64.579 63.200 0.011 0.000 0.918 313 S HN 0.376 nan 8.310 nan 0.000 0.497 314 S N 2.883 118.589 115.700 0.010 0.000 2.659 314 S HA 0.489 4.959 4.470 -0.000 0.000 0.312 314 S C -0.588 174.080 174.600 0.113 0.000 1.114 314 S CA -1.008 57.222 58.200 0.050 0.000 1.063 314 S CB 1.043 64.229 63.200 -0.024 0.000 0.996 314 S HN 0.734 nan 8.310 nan 0.000 0.478 315 K N 1.721 122.198 120.400 0.129 0.000 2.281 315 K HA 0.559 4.879 4.320 -0.000 0.000 0.242 315 K C -0.784 175.863 176.600 0.078 0.000 0.971 315 K CA -0.812 55.524 56.287 0.081 0.000 0.834 315 K CB 1.793 34.299 32.500 0.010 0.000 1.181 315 K HN 0.511 nan 8.250 nan 0.000 0.435 316 I N 2.174 122.710 120.570 -0.057 0.000 2.294 316 I HA -0.035 4.135 4.170 -0.000 0.000 0.295 316 I C 1.548 177.535 176.117 -0.217 0.000 1.098 316 I CA 0.056 61.201 61.300 -0.257 0.000 1.277 316 I CB 1.131 38.928 38.000 -0.338 0.000 1.434 316 I HN 0.736 nan 8.210 nan 0.000 0.498 317 S N 5.870 121.453 115.700 -0.195 0.000 2.374 317 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 317 S C 1.099 175.607 174.600 -0.153 0.000 1.037 317 S CA 1.351 59.472 58.200 -0.131 0.000 1.024 317 S CB 0.177 63.327 63.200 -0.084 0.000 0.861 317 S HN 0.619 nan 8.310 nan 0.000 0.456 318 R N 0.358 120.732 120.500 -0.210 0.000 2.564 318 R HA 0.450 4.789 4.340 -0.000 0.000 0.284 318 R C -1.867 174.310 176.300 -0.205 0.000 1.031 318 R CA -0.518 55.474 56.100 -0.179 0.000 0.904 318 R CB 1.153 31.372 30.300 -0.135 0.000 1.199 318 R HN 0.343 nan 8.270 nan 0.000 0.443 319 L N 5.619 126.744 121.223 -0.162 0.000 2.325 319 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 319 L C -1.994 174.825 176.870 -0.085 0.000 1.023 319 L CA -1.875 52.901 54.840 -0.105 0.000 0.811 319 L CB 2.390 44.407 42.059 -0.069 0.000 1.249 319 L HN 0.423 nan 8.230 nan 0.000 0.431 320 P HA 0.223 nan 4.420 nan 0.000 0.287 320 P C -0.182 177.112 177.300 -0.011 0.000 1.279 320 P CA -0.498 62.577 63.100 -0.043 0.000 0.867 320 P CB 2.024 33.728 31.700 0.006 0.000 1.127 321 A N 2.356 125.057 122.820 -0.198 0.000 1.865 321 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 321 A C 0.440 177.831 177.584 -0.323 0.000 1.191 321 A CA 1.550 53.356 52.037 -0.385 0.000 0.623 321 A CB -1.514 17.230 19.000 -0.428 0.000 0.826 321 A HN 0.629 nan 8.150 nan 0.000 0.444 322 Y N -1.356 118.935 120.300 -0.015 0.000 2.356 322 Y HA 0.545 5.095 4.550 -0.000 0.000 0.334 322 Y C -0.415 175.479 175.900 -0.010 0.000 0.958 322 Y CA -0.907 57.195 58.100 0.003 0.000 1.196 322 Y CB 1.212 39.635 38.460 -0.061 0.000 1.137 322 Y HN 0.191 nan 8.280 nan 0.000 0.485 323 L N 4.391 125.576 121.223 -0.062 0.000 2.257 323 L HA 0.481 4.821 4.340 -0.000 0.000 0.290 323 L C -0.146 176.721 176.870 -0.005 0.000 1.044 323 L CA -0.005 54.741 54.840 -0.156 0.000 0.810 323 L CB 0.762 42.431 42.059 -0.650 0.000 1.193 323 L HN 0.561 nan 8.230 nan 0.000 0.425 324 T N 6.399 120.977 114.554 0.041 0.000 2.743 324 T HA 0.551 4.901 4.350 -0.000 0.000 0.293 324 T C 0.046 174.650 174.700 -0.159 0.000 0.945 324 T CA -0.082 61.957 62.100 -0.101 0.000 1.030 324 T CB 0.336 69.091 68.868 -0.188 0.000 0.912 324 T HN 0.379 nan 8.240 nan 0.000 0.483 325 I N 2.838 123.301 120.570 -0.178 0.000 2.436 325 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 325 I C 0.054 176.056 176.117 -0.191 0.000 1.010 325 I CA -0.847 60.376 61.300 -0.129 0.000 1.098 325 I CB 2.182 40.171 38.000 -0.018 0.000 1.266 325 I HN 0.488 nan 8.210 nan 0.000 0.434 326 Q N 6.915 126.621 119.800 -0.157 0.000 2.340 326 Q HA 0.363 4.703 4.340 -0.000 0.000 0.259 326 Q C -1.006 174.987 176.000 -0.010 0.000 0.964 326 Q CA -0.900 54.817 55.803 -0.143 0.000 0.900 326 Q CB 1.214 29.867 28.738 -0.143 0.000 1.228 326 Q HN 0.509 nan 8.270 nan 0.000 0.449 327 M N 4.486 124.110 119.600 0.041 0.000 2.455 327 M HA 0.105 4.585 4.480 -0.000 0.000 0.331 327 M C -0.491 175.879 176.300 0.117 0.000 1.481 327 M CA -0.200 55.138 55.300 0.064 0.000 1.362 327 M CB 0.113 32.739 32.600 0.043 0.000 1.564 327 M HN 0.336 nan 8.290 nan 0.000 0.458 328 V N 6.135 126.096 119.914 0.078 0.000 2.399 328 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 328 V C 1.467 177.497 176.094 -0.107 0.000 1.089 328 V CA 0.667 63.017 62.300 0.083 0.000 1.196 328 V CB -1.305 30.582 31.823 0.108 0.000 1.221 328 V HN 0.703 nan 8.190 nan 0.000 0.482 329 R N 2.242 122.602 120.500 -0.234 0.000 2.397 329 R HA 0.272 4.612 4.340 -0.000 0.000 0.241 329 R C -0.415 175.493 176.300 -0.654 0.000 0.914 329 R CA 0.089 55.864 56.100 -0.542 0.000 1.071 329 R CB 0.445 30.356 30.300 -0.648 0.000 1.116 329 R HN 0.497 nan 8.270 nan 0.000 0.524 330 F N 1.992 121.861 119.950 -0.135 0.000 2.427 330 F HA 0.388 4.915 4.527 -0.000 0.000 0.346 330 F C -0.103 175.834 175.800 0.228 0.000 1.120 330 F CA -1.355 56.649 58.000 0.006 0.000 1.033 330 F CB 1.036 40.006 39.000 -0.051 0.000 1.126 330 F HN -0.123 nan 8.300 nan 0.000 0.462 331 F N 1.465 121.523 119.950 0.180 0.000 2.579 331 F HA 0.505 5.032 4.527 -0.000 0.000 0.325 331 F C -1.280 174.628 175.800 0.181 0.000 1.162 331 F CA -1.581 56.526 58.000 0.178 0.000 0.946 331 F CB 0.621 39.695 39.000 0.123 0.000 1.211 331 F HN 0.284 nan 8.300 nan 0.000 0.447 332 Y N 3.704 124.089 120.300 0.142 0.000 2.717 332 Y HA 0.100 4.650 4.550 -0.000 0.000 0.330 332 Y C 0.011 175.844 175.900 -0.111 0.000 1.217 332 Y CA 0.599 58.706 58.100 0.012 0.000 1.506 332 Y CB 0.739 39.220 38.460 0.035 0.000 1.268 332 Y HN 0.490 nan 8.280 nan 0.000 0.561 333 K N 4.976 125.343 120.400 -0.055 0.000 2.502 333 K HA 0.167 4.487 4.320 -0.000 0.000 0.254 333 K C 0.046 176.630 176.600 -0.027 0.000 0.947 333 K CA -0.503 55.715 56.287 -0.115 0.000 0.834 333 K CB 1.681 34.024 32.500 -0.261 0.000 1.112 333 K HN 0.674 nan 8.250 nan 0.000 0.427 334 E N 2.116 122.328 120.200 0.019 0.000 2.110 334 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 334 E C 0.908 177.510 176.600 0.003 0.000 0.950 334 E CA 0.246 56.666 56.400 0.034 0.000 0.840 334 E CB 0.028 29.760 29.700 0.055 0.000 0.809 334 E HN 0.275 nan 8.360 nan 0.000 0.465 335 K N 0.594 120.990 120.400 -0.006 0.000 2.362 335 K HA -0.125 4.195 4.320 -0.000 0.000 0.202 335 K C 0.895 177.484 176.600 -0.017 0.000 1.045 335 K CA 1.398 57.679 56.287 -0.010 0.000 0.936 335 K CB -0.017 32.476 32.500 -0.011 0.000 0.747 335 K HN 0.318 nan 8.250 nan 0.000 0.467 336 E N -0.811 119.370 120.200 -0.031 0.000 4.236 336 E HA 0.089 4.439 4.350 -0.000 0.000 0.249 336 E C 1.028 177.608 176.600 -0.033 0.000 0.928 336 E CA -0.375 56.005 56.400 -0.034 0.000 1.368 336 E CB -0.685 28.985 29.700 -0.051 0.000 1.964 336 E HN -0.125 nan 8.360 nan 0.000 0.435 337 S N -0.417 115.256 115.700 -0.045 0.000 2.227 337 S HA -0.035 4.434 4.470 -0.000 0.000 0.173 337 S C 1.464 176.032 174.600 -0.053 0.000 1.372 337 S CA 1.880 60.054 58.200 -0.044 0.000 2.325 337 S CB -0.223 62.949 63.200 -0.047 0.000 0.475 337 S HN 0.280 nan 8.310 nan 0.000 0.351 338 V N -0.345 119.518 119.914 -0.084 0.000 3.474 338 V HA 0.356 4.476 4.120 -0.000 0.000 0.195 338 V C -0.018 175.927 176.094 -0.248 0.000 1.431 338 V CA -0.364 61.862 62.300 -0.123 0.000 1.268 338 V CB -0.145 31.620 31.823 -0.098 0.000 1.195 338 V HN 0.497 nan 8.190 nan 0.000 0.542 339 N N -0.273 118.303 118.700 -0.206 0.000 2.380 339 N HA 0.852 5.592 4.740 -0.000 0.000 0.290 339 N C -0.667 174.797 175.510 -0.078 0.000 1.236 339 N CA 0.656 53.574 53.050 -0.220 0.000 0.780 339 N CB 2.828 41.198 38.487 -0.195 0.000 1.438 339 N HN 0.504 nan 8.380 nan 0.000 0.491 340 A N 0.260 123.099 122.820 0.033 0.000 2.456 340 A HA 0.572 4.892 4.320 -0.000 0.000 0.294 340 A C -1.696 176.112 177.584 0.373 0.000 1.057 340 A CA -0.628 51.515 52.037 0.176 0.000 0.623 340 A CB 1.377 20.449 19.000 0.120 0.000 1.338 340 A HN 0.564 nan 8.150 nan 0.000 0.464 341 K N 0.304 120.896 120.400 0.320 0.000 2.498 341 K HA 0.649 4.968 4.320 -0.000 0.000 0.254 341 K C -1.711 174.838 176.600 -0.085 0.000 0.933 341 K CA -0.561 55.768 56.287 0.069 0.000 0.806 341 K CB 2.276 34.762 32.500 -0.022 0.000 1.301 341 K HN 0.623 nan 8.250 nan 0.000 0.432 342 V N 5.144 124.819 119.914 -0.399 0.000 2.498 342 V HA 0.205 4.324 4.120 -0.000 0.000 0.279 342 V C 0.024 175.952 176.094 -0.276 0.000 1.048 342 V CA -0.373 61.676 62.300 -0.419 0.000 0.967 342 V CB 1.093 32.550 31.823 -0.609 0.000 0.988 342 V HN 0.644 nan 8.190 nan 0.000 0.473 343 L N 3.642 124.765 121.223 -0.166 0.000 3.229 343 L HA 0.410 4.750 4.340 -0.000 0.000 0.286 343 L C 0.546 177.375 176.870 -0.069 0.000 1.239 343 L CA 0.238 55.014 54.840 -0.108 0.000 1.035 343 L CB -0.292 41.732 42.059 -0.059 0.000 1.408 343 L HN 0.422 nan 8.230 nan 0.000 0.593 344 K N 1.918 122.269 120.400 -0.080 0.000 2.297 344 K HA 0.081 4.401 4.320 -0.000 0.000 0.286 344 K C -0.123 176.462 176.600 -0.026 0.000 1.053 344 K CA -0.404 55.856 56.287 -0.045 0.000 0.940 344 K CB 0.667 33.136 32.500 -0.052 0.000 1.019 344 K HN 0.070 nan 8.250 nan 0.000 0.475 345 D N 3.232 123.632 120.400 -0.000 0.000 2.525 345 D HA -0.031 4.609 4.640 -0.000 0.000 0.235 345 D C -1.105 175.217 176.300 0.037 0.000 1.137 345 D CA 0.294 54.305 54.000 0.018 0.000 0.868 345 D CB 0.714 41.521 40.800 0.012 0.000 1.180 345 D HN 0.102 nan 8.370 nan 0.000 0.465 346 V N 5.344 125.296 119.914 0.064 0.000 2.525 346 V HA 0.177 4.297 4.120 -0.000 0.000 0.299 346 V C 0.322 176.479 176.094 0.105 0.000 1.034 346 V CA -1.029 61.336 62.300 0.107 0.000 0.863 346 V CB 1.923 33.813 31.823 0.113 0.000 0.999 346 V HN 0.448 nan 8.190 nan 0.000 0.423 347 K N 4.421 124.821 120.400 0.001 0.000 2.237 347 K HA 0.525 4.845 4.320 -0.000 0.000 0.270 347 K C -0.700 175.862 176.600 -0.064 0.000 1.015 347 K CA 0.051 56.211 56.287 -0.212 0.000 0.949 347 K CB 1.094 33.298 32.500 -0.494 0.000 0.976 347 K HN 0.630 nan 8.250 nan 0.000 0.472 348 F N 0.333 120.241 119.950 -0.070 0.000 2.581 348 F HA 0.506 5.033 4.527 -0.000 0.000 0.311 348 F C -2.645 173.192 175.800 0.061 0.000 1.113 348 F CA -2.712 55.311 58.000 0.038 0.000 0.935 348 F CB 0.905 39.978 39.000 0.122 0.000 1.232 348 F HN 0.316 nan 8.300 nan 0.000 0.445 349 P HA 0.265 nan 4.420 nan 0.000 0.275 349 P C -0.279 177.282 177.300 0.434 0.000 1.266 349 P CA -0.391 62.845 63.100 0.227 0.000 0.793 349 P CB 1.788 33.596 31.700 0.180 0.000 1.074 350 L N -1.579 119.841 121.223 0.328 0.000 2.609 350 L HA 0.319 4.659 4.340 -0.000 0.000 0.230 350 L C 1.160 178.274 176.870 0.406 0.000 1.087 350 L CA 0.676 55.757 54.840 0.400 0.000 0.874 350 L CB -0.528 41.704 42.059 0.288 0.000 1.114 350 L HN 0.316 nan 8.230 nan 0.000 0.488 351 M N 0.963 120.742 119.600 0.298 0.000 2.006 351 M HA 0.497 4.977 4.480 -0.000 0.000 0.314 351 M C -1.313 175.114 176.300 0.213 0.000 0.926 351 M CA -0.949 54.486 55.300 0.226 0.000 0.906 351 M CB 1.003 33.662 32.600 0.098 0.000 1.422 351 M HN -0.068 nan 8.290 nan 0.000 0.397 352 L N 3.677 125.028 121.223 0.213 0.000 2.375 352 L HA 0.649 4.989 4.340 -0.000 0.000 0.271 352 L C -0.892 176.127 176.870 0.248 0.000 1.107 352 L CA 0.483 55.377 54.840 0.090 0.000 0.806 352 L CB 1.133 42.976 42.059 -0.360 0.000 1.146 352 L HN 0.742 nan 8.230 nan 0.000 0.447 353 D N 4.060 124.603 120.400 0.239 0.000 2.420 353 D HA 0.229 4.868 4.640 -0.000 0.000 0.255 353 D C 0.034 176.469 176.300 0.226 0.000 1.185 353 D CA -0.294 53.846 54.000 0.232 0.000 0.904 353 D CB 0.827 41.777 40.800 0.250 0.000 1.102 353 D HN 0.407 nan 8.370 nan 0.000 0.534 354 M N 3.110 122.807 119.600 0.161 0.000 2.581 354 M HA 0.030 4.510 4.480 -0.000 0.000 0.224 354 M C 0.923 177.295 176.300 0.119 0.000 1.171 354 M CA -0.076 55.332 55.300 0.180 0.000 0.993 354 M CB -0.986 31.720 32.600 0.176 0.000 1.685 354 M HN 0.517 nan 8.290 nan 0.000 0.479 355 Y N 2.368 122.652 120.300 -0.026 0.000 2.070 355 Y HA -0.181 4.369 4.550 -0.000 0.000 0.279 355 Y C 1.765 177.688 175.900 0.038 0.000 1.134 355 Y CA 1.691 59.757 58.100 -0.056 0.000 1.113 355 Y CB 0.240 38.630 38.460 -0.117 0.000 0.981 355 Y HN 0.155 nan 8.280 nan 0.000 0.487 356 E N 0.745 121.073 120.200 0.214 0.000 2.453 356 E HA -0.089 4.261 4.350 -0.000 0.000 0.207 356 E C 0.484 177.182 176.600 0.164 0.000 1.212 356 E CA 0.826 57.336 56.400 0.183 0.000 0.959 356 E CB -0.485 29.385 29.700 0.284 0.000 0.957 356 E HN 0.584 nan 8.360 nan 0.000 0.540 357 L N -1.441 119.806 121.223 0.041 0.000 3.386 357 L HA 0.166 4.505 4.340 -0.000 0.000 0.307 357 L C 0.169 176.998 176.870 -0.069 0.000 1.235 357 L CA -0.158 54.680 54.840 -0.003 0.000 1.056 357 L CB 0.796 42.842 42.059 -0.022 0.000 1.453 357 L HN 0.027 nan 8.230 nan 0.000 0.615 358 C N 0.041 119.245 119.300 -0.160 0.000 2.423 358 C HA 0.563 5.023 4.460 -0.000 0.000 0.378 358 C C 1.169 176.058 174.990 -0.167 0.000 1.244 358 C CA -0.572 58.339 59.018 -0.179 0.000 1.978 358 C CB 1.577 29.177 27.740 -0.235 0.000 2.252 358 C HN 0.441 nan 8.230 nan 0.000 0.526 359 T N -0.247 114.228 114.554 -0.132 0.000 2.918 359 T HA 0.178 4.527 4.350 -0.000 0.000 0.302 359 T C -2.073 172.556 174.700 -0.119 0.000 1.045 359 T CA -0.727 61.315 62.100 -0.096 0.000 1.114 359 T CB 0.511 69.339 68.868 -0.067 0.000 0.965 359 T HN 0.445 nan 8.240 nan 0.000 0.540 360 P HA -0.123 nan 4.420 nan 0.000 0.215 360 P C 1.668 178.935 177.300 -0.054 0.000 1.153 360 P CA 0.910 63.965 63.100 -0.076 0.000 0.853 360 P CB 0.058 31.735 31.700 -0.039 0.000 0.788 361 E N -0.533 119.641 120.200 -0.042 0.000 2.187 361 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 361 E C 2.016 178.595 176.600 -0.035 0.000 1.004 361 E CA 1.009 57.392 56.400 -0.030 0.000 0.813 361 E CB -1.046 28.637 29.700 -0.028 0.000 0.736 361 E HN 0.336 nan 8.360 nan 0.000 0.468 362 L N 0.393 121.578 121.223 -0.063 0.000 2.071 362 L HA -0.156 4.183 4.340 -0.000 0.000 0.201 362 L C 2.525 179.364 176.870 -0.053 0.000 1.076 362 L CA 0.903 55.699 54.840 -0.073 0.000 0.755 362 L CB -0.198 41.793 42.059 -0.113 0.000 0.915 362 L HN 0.040 nan 8.230 nan 0.000 0.445 363 Q N 0.008 119.749 119.800 -0.099 0.000 2.142 363 Q HA -0.339 4.001 4.340 -0.000 0.000 0.213 363 Q C 1.917 177.987 176.000 0.118 0.000 1.004 363 Q CA 2.535 58.319 55.803 -0.031 0.000 0.883 363 Q CB -0.360 28.244 28.738 -0.224 0.000 0.939 363 Q HN 0.607 nan 8.270 nan 0.000 0.413 364 E N 0.761 120.998 120.200 0.060 0.000 2.038 364 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 364 E C 1.975 178.622 176.600 0.078 0.000 1.000 364 E CA 1.157 57.598 56.400 0.069 0.000 0.803 364 E CB -0.103 29.620 29.700 0.038 0.000 0.750 364 E HN 0.296 nan 8.360 nan 0.000 0.448 365 K N 0.203 120.637 120.400 0.057 0.000 2.211 365 K HA -0.104 4.215 4.320 -0.000 0.000 0.204 365 K C 1.916 178.584 176.600 0.114 0.000 1.047 365 K CA 0.947 57.278 56.287 0.074 0.000 0.935 365 K CB -0.096 32.419 32.500 0.026 0.000 0.728 365 K HN 0.151 nan 8.250 nan 0.000 0.452 366 M N 0.777 120.431 119.600 0.090 0.000 2.505 366 M HA 0.000 4.480 4.480 -0.000 0.000 0.230 366 M C 0.741 177.134 176.300 0.155 0.000 1.153 366 M CA 0.178 55.535 55.300 0.095 0.000 0.997 366 M CB 0.548 33.169 32.600 0.035 0.000 1.606 366 M HN -0.133 nan 8.290 nan 0.000 0.481 367 V N -0.905 119.103 119.914 0.157 0.000 2.575 367 V HA -0.119 4.001 4.120 -0.000 0.000 0.242 367 V C 2.258 178.415 176.094 0.104 0.000 1.045 367 V CA 1.504 63.863 62.300 0.098 0.000 1.065 367 V CB -0.436 31.425 31.823 0.063 0.000 0.717 367 V HN 0.654 nan 8.190 nan 0.000 0.467 368 S N 1.409 117.184 115.700 0.124 0.000 2.389 368 S HA -0.287 4.182 4.470 -0.000 0.000 0.229 368 S C 1.803 176.432 174.600 0.048 0.000 1.048 368 S CA 2.071 60.289 58.200 0.030 0.000 1.117 368 S CB -0.994 62.192 63.200 -0.023 0.000 1.020 368 S HN 0.410 nan 8.310 nan 0.000 0.430 369 F N 1.944 121.971 119.950 0.129 0.000 1.979 369 F HA 0.152 4.678 4.527 -0.000 0.000 0.295 369 F C 2.714 178.724 175.800 0.351 0.000 1.222 369 F CA 0.993 59.193 58.000 0.334 0.000 1.165 369 F CB -1.286 37.833 39.000 0.198 0.000 0.968 369 F HN 0.114 nan 8.300 nan 0.000 0.493 370 R N 0.475 121.258 120.500 0.472 0.000 2.593 370 R HA -0.352 3.988 4.340 -0.000 0.000 0.185 370 R C 2.253 178.700 176.300 0.246 0.000 0.915 370 R CA 2.939 59.219 56.100 0.299 0.000 0.597 370 R CB -1.227 29.117 30.300 0.073 0.000 0.781 370 R HN 0.297 nan 8.270 nan 0.000 0.352 371 S N 0.459 116.204 115.700 0.075 0.000 2.393 371 S HA -0.173 4.297 4.470 -0.000 0.000 0.234 371 S C 1.444 175.994 174.600 -0.083 0.000 1.064 371 S CA 1.776 59.972 58.200 -0.005 0.000 1.088 371 S CB -0.268 62.890 63.200 -0.069 0.000 0.939 371 S HN 0.335 nan 8.310 nan 0.000 0.448 372 K N 0.380 120.643 120.400 -0.228 0.000 2.665 372 K HA 0.053 4.373 4.320 -0.000 0.000 0.196 372 K C -0.382 175.663 176.600 -0.926 0.000 1.021 372 K CA 0.509 56.463 56.287 -0.555 0.000 1.066 372 K CB -0.372 31.699 32.500 -0.716 0.000 0.849 372 K HN 0.448 nan 8.250 nan 0.000 0.500 373 F N -0.964 119.007 119.950 0.035 0.000 2.856 373 F HA 0.204 4.731 4.527 -0.000 0.000 0.333 373 F C 1.447 177.255 175.800 0.014 0.000 1.200 373 F CA -0.600 57.420 58.000 0.032 0.000 1.128 373 F CB 0.350 39.386 39.000 0.059 0.000 1.172 373 F HN -0.137 nan 8.300 nan 0.000 0.511 374 K N 0.305 120.763 120.400 0.097 0.000 2.190 374 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 374 K C 1.081 177.691 176.600 0.016 0.000 1.045 374 K CA 0.707 57.020 56.287 0.043 0.000 0.976 374 K CB 0.124 32.645 32.500 0.034 0.000 0.849 374 K HN -0.045 nan 8.250 nan 0.000 0.468 375 D N 1.648 122.049 120.400 0.002 0.000 2.368 375 D HA -0.053 4.587 4.640 -0.000 0.000 0.250 375 D C 0.088 176.394 176.300 0.011 0.000 1.142 375 D CA 0.478 54.475 54.000 -0.005 0.000 0.925 375 D CB 0.076 40.861 40.800 -0.023 0.000 0.896 375 D HN 0.286 nan 8.370 nan 0.000 0.525 376 L N 0.912 122.156 121.223 0.035 0.000 2.821 376 L HA 0.082 4.422 4.340 -0.000 0.000 0.239 376 L C 1.207 178.093 176.870 0.027 0.000 1.391 376 L CA 0.223 55.093 54.840 0.049 0.000 1.231 376 L CB -0.079 42.035 42.059 0.092 0.000 1.598 376 L HN -0.063 nan 8.230 nan 0.000 0.428 377 E N -1.551 118.658 120.200 0.014 0.000 3.155 377 E HA 0.095 4.444 4.350 -0.000 0.000 0.208 377 E C -0.016 176.588 176.600 0.006 0.000 1.060 377 E CA -0.436 55.968 56.400 0.007 0.000 1.522 377 E CB 0.656 30.355 29.700 -0.000 0.000 1.433 377 E HN 0.401 nan 8.360 nan 0.000 0.709 402 P HA -0.149 nan 4.420 nan 0.000 0.109 402 P C -0.846 176.561 177.300 0.179 0.000 0.656 402 P CA 0.865 63.993 63.100 0.048 0.000 1.148 402 P CB -0.698 31.005 31.700 0.004 0.000 1.562 403 F N 1.848 121.792 119.950 -0.010 0.000 2.942 403 F HA 0.340 4.866 4.527 -0.000 0.000 0.324 403 F C 0.433 176.259 175.800 0.043 0.000 1.265 403 F CA -0.364 57.650 58.000 0.024 0.000 1.255 403 F CB 0.459 39.464 39.000 0.008 0.000 1.048 403 F HN -0.043 nan 8.300 nan 0.000 0.512 404 S N 1.106 116.809 115.700 0.005 0.000 2.312 404 S HA 0.212 4.682 4.470 -0.000 0.000 0.173 404 S C 0.687 175.309 174.600 0.037 0.000 1.488 404 S CA -0.519 57.686 58.200 0.008 0.000 1.239 404 S CB -0.292 62.950 63.200 0.069 0.000 1.215 404 S HN 0.306 nan 8.310 nan 0.000 0.438 405 F N 3.234 123.057 119.950 -0.211 0.000 2.087 405 F HA 0.069 4.595 4.527 -0.000 0.000 0.304 405 F C 1.534 177.191 175.800 -0.238 0.000 1.293 405 F CA 2.053 59.925 58.000 -0.213 0.000 1.225 405 F CB -0.517 38.354 39.000 -0.216 0.000 0.929 405 F HN 0.537 nan 8.300 nan 0.000 0.552 406 A N -0.613 122.157 122.820 -0.083 0.000 2.263 406 A HA 0.421 4.740 4.320 -0.000 0.000 0.318 406 A C -0.621 176.792 177.584 -0.284 0.000 1.111 406 A CA -0.625 51.241 52.037 -0.284 0.000 0.901 406 A CB -0.125 18.716 19.000 -0.266 0.000 1.280 406 A HN 0.364 nan 8.150 nan 0.000 0.503 407 D N 0.388 120.571 120.400 -0.362 0.000 2.390 407 D HA 0.160 4.800 4.640 -0.000 0.000 0.236 407 D C -0.065 176.154 176.300 -0.135 0.000 1.189 407 D CA 0.320 54.133 54.000 -0.313 0.000 0.887 407 D CB 0.441 41.083 40.800 -0.264 0.000 1.198 407 D HN 0.419 nan 8.370 nan 0.000 0.444 408 D N 0.758 121.136 120.400 -0.037 0.000 2.358 408 D HA 0.061 4.701 4.640 -0.000 0.000 0.224 408 D C 1.368 177.662 176.300 -0.011 0.000 1.123 408 D CA 0.121 54.119 54.000 -0.003 0.000 0.833 408 D CB 0.277 41.108 40.800 0.051 0.000 0.946 408 D HN 0.361 nan 8.370 nan 0.000 0.505 409 I N -0.247 120.302 120.570 -0.034 0.000 3.427 409 I HA 0.132 4.302 4.170 -0.000 0.000 0.288 409 I C 1.720 177.814 176.117 -0.038 0.000 1.249 409 I CA 0.611 61.895 61.300 -0.028 0.000 1.421 409 I CB 0.429 38.411 38.000 -0.030 0.000 1.086 409 I HN 0.061 nan 8.210 nan 0.000 0.448 410 G N -0.651 108.111 108.800 -0.064 0.000 3.988 410 G HA2 0.059 4.019 3.960 -0.000 0.000 0.195 410 G HA3 0.059 4.019 3.960 -0.000 0.000 0.195 410 G C 0.301 175.132 174.900 -0.114 0.000 1.060 410 G CA 0.345 45.405 45.100 -0.067 0.000 0.847 410 G HN 0.070 nan 8.290 nan 0.000 0.515 411 S N 0.432 116.038 115.700 -0.157 0.000 4.107 411 S HA -0.169 4.301 4.470 -0.000 0.000 0.368 411 S C 0.875 175.214 174.600 -0.436 0.000 0.980 411 S CA 0.662 58.696 58.200 -0.277 0.000 1.056 411 S CB -2.021 61.004 63.200 -0.292 0.000 0.830 411 S HN 0.682 nan 8.310 nan 0.000 0.502 412 N N 1.934 120.445 118.700 -0.314 0.000 2.063 412 N HA 0.272 5.012 4.740 -0.000 0.000 0.238 412 N C 0.311 175.607 175.510 -0.356 0.000 1.094 412 N CA -0.238 52.626 53.050 -0.310 0.000 1.128 412 N CB 0.094 38.443 38.487 -0.230 0.000 1.498 412 N HN 0.630 nan 8.380 nan 0.000 0.563 413 N N -0.163 118.328 118.700 -0.348 0.000 4.451 413 N HA -0.003 4.737 4.740 -0.000 0.000 0.195 413 N C -2.092 173.170 175.510 -0.415 0.000 1.087 413 N CA -0.418 52.376 53.050 -0.427 0.000 1.025 413 N CB 0.652 38.891 38.487 -0.413 0.000 1.603 413 N HN 0.577 nan 8.380 nan 0.000 0.631 414 C N 1.789 120.810 119.300 -0.466 0.000 2.547 414 C HA 0.975 5.435 4.460 -0.000 0.000 0.327 414 C C 1.052 175.851 174.990 -0.319 0.000 1.076 414 C CA 0.419 59.184 59.018 -0.421 0.000 1.390 414 C CB -0.080 27.275 27.740 -0.642 0.000 1.918 414 C HN 1.189 nan 8.230 nan 0.000 0.438 415 G N 2.486 111.089 108.800 -0.328 0.000 2.433 415 G HA2 0.080 4.040 3.960 -0.000 0.000 0.211 415 G HA3 0.080 4.040 3.960 -0.000 0.000 0.211 415 G C -0.887 173.660 174.900 -0.588 0.000 1.214 415 G CA 0.157 45.020 45.100 -0.394 0.000 1.271 415 G HN 0.723 nan 8.290 nan 0.000 0.503 416 Y N -0.371 119.746 120.300 -0.304 0.000 2.732 416 Y HA 0.878 5.428 4.550 -0.000 0.000 0.327 416 Y C 0.108 175.683 175.900 -0.542 0.000 1.162 416 Y CA -1.209 56.711 58.100 -0.300 0.000 1.238 416 Y CB 0.454 38.858 38.460 -0.093 0.000 1.443 416 Y HN 0.589 nan 8.280 nan 0.000 0.584 417 Y N -1.294 119.113 120.300 0.179 0.000 2.638 417 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 417 Y C -1.038 175.007 175.900 0.241 0.000 1.084 417 Y CA -1.185 56.999 58.100 0.140 0.000 1.068 417 Y CB 1.967 40.504 38.460 0.127 0.000 1.294 417 Y HN 0.358 nan 8.280 nan 0.000 0.480 418 D N 1.916 122.605 120.400 0.482 0.000 2.336 418 D HA 0.119 4.759 4.640 -0.000 0.000 0.248 418 D C -1.198 175.298 176.300 0.327 0.000 1.326 418 D CA -0.529 53.698 54.000 0.380 0.000 0.973 418 D CB 1.467 42.391 40.800 0.208 0.000 1.255 418 D HN 0.420 nan 8.370 nan 0.000 0.558 419 L N 3.389 124.798 121.223 0.309 0.000 3.082 419 L HA -0.198 4.142 4.340 -0.000 0.000 0.303 419 L C 1.481 178.370 176.870 0.031 0.000 0.960 419 L CA 1.191 55.950 54.840 -0.134 0.000 1.094 419 L CB -0.188 41.810 42.059 -0.101 0.000 1.608 419 L HN 0.421 nan 8.230 nan 0.000 0.414 420 Q N 3.133 122.946 119.800 0.020 0.000 1.896 420 Q HA 0.115 4.455 4.340 -0.000 0.000 0.205 420 Q C 0.695 176.683 176.000 -0.019 0.000 0.978 420 Q CA 1.484 57.280 55.803 -0.012 0.000 0.850 420 Q CB -0.019 28.782 28.738 0.105 0.000 0.908 420 Q HN 0.841 nan 8.270 nan 0.000 0.431 421 A N -0.023 122.870 122.820 0.121 0.000 2.312 421 A HA 0.652 4.972 4.320 -0.000 0.000 0.310 421 A C -1.109 176.641 177.584 0.276 0.000 1.139 421 A CA -0.507 51.684 52.037 0.258 0.000 0.886 421 A CB 1.905 21.037 19.000 0.219 0.000 1.350 421 A HN 0.111 nan 8.150 nan 0.000 0.479 422 V N 1.389 121.518 119.914 0.358 0.000 2.610 422 V HA 0.215 4.335 4.120 -0.000 0.000 0.288 422 V C -1.105 175.200 176.094 0.352 0.000 1.055 422 V CA -0.506 61.934 62.300 0.233 0.000 0.902 422 V CB 1.372 33.238 31.823 0.072 0.000 1.030 422 V HN 0.796 nan 8.190 nan 0.000 0.448 423 L N 4.350 125.741 121.223 0.279 0.000 2.416 423 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 423 L C 0.188 177.273 176.870 0.359 0.000 1.161 423 L CA 1.227 56.273 54.840 0.344 0.000 0.845 423 L CB 1.206 43.464 42.059 0.332 0.000 1.119 423 L HN 0.767 nan 8.230 nan 0.000 0.464 424 T N 5.095 119.908 114.554 0.430 0.000 3.050 424 T HA 0.243 4.593 4.350 -0.000 0.000 0.310 424 T C -0.754 174.134 174.700 0.314 0.000 0.978 424 T CA -0.402 61.917 62.100 0.366 0.000 1.013 424 T CB 0.438 69.521 68.868 0.360 0.000 1.000 424 T HN 0.580 nan 8.240 nan 0.000 0.447 425 H N 3.307 122.471 119.070 0.157 0.000 2.463 425 H HA 0.499 5.055 4.556 -0.000 0.000 0.332 425 H C -0.758 174.546 175.328 -0.040 0.000 1.127 425 H CA -0.471 55.486 56.048 -0.152 0.000 1.238 425 H CB 1.648 31.151 29.762 -0.431 0.000 1.478 425 H HN 0.600 nan 8.280 nan 0.000 0.499 426 Q N 4.353 123.792 119.800 -0.601 0.000 2.320 426 Q HA 0.543 4.883 4.340 -0.000 0.000 0.268 426 Q C -1.359 174.271 176.000 -0.616 0.000 1.023 426 Q CA -0.592 54.949 55.803 -0.437 0.000 0.744 426 Q CB 1.125 29.608 28.738 -0.424 0.000 1.246 426 Q HN 1.013 nan 8.270 nan 0.000 0.462 427 G N 2.818 111.420 108.800 -0.331 0.000 2.360 427 G HA2 0.081 4.041 3.960 -0.000 0.000 0.276 427 G HA3 0.081 4.041 3.960 -0.000 0.000 0.276 427 G C -0.523 174.466 174.900 0.148 0.000 1.256 427 G CA -0.483 44.552 45.100 -0.108 0.000 0.890 427 G HN 0.520 nan 8.290 nan 0.000 0.486 428 R N -0.408 120.202 120.500 0.183 0.000 2.015 428 R HA 0.475 4.815 4.340 -0.000 0.000 0.212 428 R C 1.581 178.030 176.300 0.249 0.000 1.304 428 R CA 0.687 56.891 56.100 0.174 0.000 1.040 428 R CB -0.687 29.677 30.300 0.106 0.000 0.915 428 R HN 0.431 nan 8.270 nan 0.000 0.465 429 S N -0.400 115.421 115.700 0.203 0.000 2.681 429 S HA 0.084 4.554 4.470 -0.000 0.000 0.270 429 S C 1.082 175.688 174.600 0.009 0.000 1.209 429 S CA -0.432 57.842 58.200 0.123 0.000 0.988 429 S CB 1.588 64.815 63.200 0.045 0.000 1.006 429 S HN 0.228 nan 8.310 nan 0.000 0.558 430 S N 0.303 115.803 115.700 -0.334 0.000 2.470 430 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 430 S C 1.309 175.754 174.600 -0.259 0.000 1.006 430 S CA 1.146 58.827 58.200 -0.864 0.000 0.934 430 S CB -0.402 62.238 63.200 -0.933 0.000 0.778 430 S HN 0.760 nan 8.310 nan 0.000 0.517 431 S N -0.075 115.577 115.700 -0.080 0.000 2.575 431 S HA 0.443 4.913 4.470 -0.000 0.000 0.237 431 S C 0.235 174.906 174.600 0.118 0.000 0.975 431 S CA -0.375 57.849 58.200 0.039 0.000 0.960 431 S CB 0.263 63.471 63.200 0.014 0.000 0.822 431 S HN 0.278 nan 8.310 nan 0.000 0.472 432 S N -0.376 115.422 115.700 0.163 0.000 2.709 432 S HA 0.830 5.300 4.470 -0.000 0.000 0.302 432 S C 0.551 175.303 174.600 0.253 0.000 1.127 432 S CA 0.346 58.655 58.200 0.180 0.000 0.905 432 S CB 0.976 64.257 63.200 0.135 0.000 1.151 432 S HN 1.559 nan 8.310 nan 0.000 0.510 433 G N 1.309 110.191 108.800 0.137 0.000 2.512 433 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.240 433 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.240 433 G C -0.766 174.177 174.900 0.071 0.000 1.246 433 G CA 0.533 45.636 45.100 0.004 0.000 0.919 433 G HN 1.562 nan 8.290 nan 0.000 0.577 434 H N -1.005 117.918 119.070 -0.245 0.000 2.947 434 H HA 0.680 5.236 4.556 -0.000 0.000 0.354 434 H C -1.201 174.046 175.328 -0.135 0.000 1.085 434 H CA -0.895 55.113 56.048 -0.066 0.000 1.253 434 H CB 0.753 30.514 29.762 -0.002 0.000 1.757 434 H HN 0.613 nan 8.280 nan 0.000 0.523 435 Y N 3.110 123.297 120.300 -0.188 0.000 2.376 435 Y HA 0.568 5.118 4.550 -0.000 0.000 0.325 435 Y C -0.241 175.395 175.900 -0.441 0.000 1.199 435 Y CA -0.607 57.421 58.100 -0.120 0.000 1.206 435 Y CB 1.770 40.299 38.460 0.115 0.000 1.229 435 Y HN 0.400 nan 8.280 nan 0.000 0.480 436 V N 1.762 121.629 119.914 -0.078 0.000 2.655 436 V HA 0.296 4.416 4.120 -0.000 0.000 0.301 436 V C -0.724 175.326 176.094 -0.073 0.000 1.082 436 V CA -1.235 60.927 62.300 -0.231 0.000 0.899 436 V CB 1.522 33.035 31.823 -0.517 0.000 1.014 436 V HN 0.836 nan 8.190 nan 0.000 0.429 437 S N 2.529 118.178 115.700 -0.085 0.000 2.617 437 S HA 0.754 5.224 4.470 -0.000 0.000 0.269 437 S C -1.280 173.311 174.600 -0.016 0.000 1.292 437 S CA -0.524 57.724 58.200 0.079 0.000 1.010 437 S CB 1.057 64.248 63.200 -0.015 0.000 0.944 437 S HN 0.616 nan 8.310 nan 0.000 0.536 438 W N 0.155 121.613 121.300 0.263 0.000 2.900 438 W HA 0.597 5.257 4.660 -0.000 0.000 0.336 438 W C -1.562 175.246 176.519 0.482 0.000 1.064 438 W CA -0.822 56.745 57.345 0.369 0.000 1.237 438 W CB 1.655 31.275 29.460 0.268 0.000 1.391 438 W HN 0.552 nan 8.180 nan 0.000 0.468 439 V N 2.700 123.016 119.914 0.669 0.000 2.638 439 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 439 V C -0.137 175.992 176.094 0.059 0.000 1.052 439 V CA -1.633 60.890 62.300 0.372 0.000 0.885 439 V CB 1.616 33.646 31.823 0.345 0.000 0.999 439 V HN 0.450 nan 8.190 nan 0.000 0.424 440 K N 3.756 123.841 120.400 -0.525 0.000 2.218 440 K HA 0.512 4.832 4.320 -0.000 0.000 0.276 440 K C 0.802 177.183 176.600 -0.364 0.000 1.022 440 K CA -0.294 55.436 56.287 -0.928 0.000 0.946 440 K CB 0.900 32.398 32.500 -1.670 0.000 1.000 440 K HN 0.866 nan 8.250 nan 0.000 0.468 441 R N 1.299 121.649 120.500 -0.249 0.000 2.769 441 R HA 0.195 4.535 4.340 -0.000 0.000 0.191 441 R C -0.477 175.773 176.300 -0.083 0.000 0.881 441 R CA -0.468 55.564 56.100 -0.113 0.000 1.133 441 R CB 0.143 30.414 30.300 -0.049 0.000 1.607 441 R HN 0.233 nan 8.270 nan 0.000 0.613 442 K N 1.961 122.311 120.400 -0.083 0.000 2.316 442 K HA 0.240 4.560 4.320 -0.000 0.000 0.251 442 K C -1.193 175.385 176.600 -0.038 0.000 0.934 442 K CA -0.864 55.400 56.287 -0.038 0.000 0.802 442 K CB 1.995 34.490 32.500 -0.009 0.000 1.171 442 K HN 0.185 nan 8.250 nan 0.000 0.426 443 Q N 2.122 121.917 119.800 -0.008 0.000 2.348 443 Q HA -0.111 4.229 4.340 -0.000 0.000 0.331 443 Q C -0.322 175.714 176.000 0.059 0.000 1.099 443 Q CA 1.898 57.713 55.803 0.020 0.000 1.021 443 Q CB 0.171 28.930 28.738 0.035 0.000 1.166 443 Q HN 0.808 nan 8.270 nan 0.000 0.393 444 D N 0.567 121.037 120.400 0.118 0.000 3.067 444 D HA -0.283 4.356 4.640 -0.000 0.000 0.216 444 D C -0.637 175.807 176.300 0.240 0.000 1.162 444 D CA 1.823 55.941 54.000 0.196 0.000 0.960 444 D CB -0.831 40.048 40.800 0.131 0.000 1.129 444 D HN 0.613 nan 8.370 nan 0.000 0.408 445 E N -0.385 119.912 120.200 0.161 0.000 2.145 445 E HA 0.453 4.803 4.350 -0.000 0.000 0.262 445 E C -1.146 175.530 176.600 0.127 0.000 0.883 445 E CA -0.969 55.528 56.400 0.161 0.000 0.748 445 E CB 0.619 30.360 29.700 0.069 0.000 1.140 445 E HN 0.237 nan 8.360 nan 0.000 0.417 446 W N 4.136 125.485 121.300 0.081 0.000 2.627 446 W HA 0.426 5.086 4.660 -0.000 0.000 0.339 446 W C -0.376 176.180 176.519 0.062 0.000 1.058 446 W CA -0.695 56.717 57.345 0.112 0.000 1.223 446 W CB 1.042 30.610 29.460 0.180 0.000 1.389 446 W HN 0.334 nan 8.180 nan 0.000 0.541 447 I N 2.977 123.696 120.570 0.248 0.000 2.328 447 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 447 I C 0.319 176.366 176.117 -0.117 0.000 1.012 447 I CA -1.524 59.733 61.300 -0.071 0.000 1.195 447 I CB 0.522 38.317 38.000 -0.342 0.000 1.350 447 I HN 0.416 nan 8.210 nan 0.000 0.464 448 K N 5.038 125.320 120.400 -0.196 0.000 2.180 448 K HA 0.345 4.665 4.320 -0.000 0.000 0.251 448 K C -1.120 175.178 176.600 -0.502 0.000 1.014 448 K CA 0.092 56.139 56.287 -0.401 0.000 0.913 448 K CB 0.671 32.925 32.500 -0.410 0.000 1.008 448 K HN 0.430 nan 8.250 nan 0.000 0.490 449 F N 1.540 121.221 119.950 -0.448 0.000 2.824 449 F HA 0.056 4.583 4.527 -0.000 0.000 0.368 449 F C -0.366 175.270 175.800 -0.273 0.000 1.398 449 F CA -0.642 57.198 58.000 -0.266 0.000 1.142 449 F CB 1.004 39.889 39.000 -0.192 0.000 1.997 449 F HN 0.498 nan 8.300 nan 0.000 0.598 450 D N 2.468 122.817 120.400 -0.084 0.000 2.671 450 D HA 0.027 4.667 4.640 -0.000 0.000 0.228 450 D C 0.462 176.810 176.300 0.081 0.000 1.102 450 D CA 0.986 54.981 54.000 -0.009 0.000 1.044 450 D CB 0.011 40.811 40.800 0.000 0.000 1.113 450 D HN 0.516 nan 8.370 nan 0.000 0.480 451 D N 0.735 121.188 120.400 0.088 0.000 4.516 451 D HA -0.271 4.369 4.640 -0.000 0.000 0.194 451 D C 1.057 177.405 176.300 0.079 0.000 0.740 451 D CA 1.918 55.963 54.000 0.075 0.000 1.703 451 D CB -0.908 39.946 40.800 0.090 0.000 1.032 451 D HN 0.575 nan 8.370 nan 0.000 0.438 452 D N 1.512 121.947 120.400 0.058 0.000 2.324 452 D HA -0.008 4.631 4.640 -0.000 0.000 0.212 452 D C 0.377 176.700 176.300 0.038 0.000 0.984 452 D CA 0.385 54.413 54.000 0.048 0.000 0.885 452 D CB -0.152 40.664 40.800 0.027 0.000 0.996 452 D HN 0.296 nan 8.370 nan 0.000 0.505 453 K N 1.553 121.968 120.400 0.025 0.000 2.237 453 K HA 0.269 4.588 4.320 -0.000 0.000 0.283 453 K C -0.429 176.144 176.600 -0.045 0.000 1.080 453 K CA -0.199 56.085 56.287 -0.004 0.000 0.965 453 K CB 1.579 34.080 32.500 0.000 0.000 1.098 453 K HN -0.047 nan 8.250 nan 0.000 0.434 454 V N 2.717 122.585 119.914 -0.077 0.000 2.221 454 V HA 0.011 4.131 4.120 -0.000 0.000 0.258 454 V C 0.885 176.860 176.094 -0.198 0.000 1.179 454 V CA -0.396 61.784 62.300 -0.201 0.000 1.022 454 V CB 0.274 31.967 31.823 -0.217 0.000 1.228 454 V HN 0.686 nan 8.190 nan 0.000 0.487 455 S N 3.713 119.302 115.700 -0.186 0.000 2.618 455 S HA 0.599 5.069 4.470 -0.000 0.000 0.254 455 S C -0.223 174.309 174.600 -0.112 0.000 1.284 455 S CA -0.088 58.045 58.200 -0.111 0.000 0.975 455 S CB 0.758 63.917 63.200 -0.069 0.000 1.022 455 S HN 0.646 nan 8.310 nan 0.000 0.571 456 I N 0.324 120.881 120.570 -0.021 0.000 2.710 456 I HA 0.653 4.823 4.170 -0.000 0.000 0.290 456 I C -1.083 175.097 176.117 0.105 0.000 1.318 456 I CA -0.316 61.001 61.300 0.028 0.000 1.045 456 I CB 1.616 39.624 38.000 0.014 0.000 1.307 456 I HN 0.525 nan 8.210 nan 0.000 0.424 457 V N 4.737 124.761 119.914 0.183 0.000 3.130 457 V HA 0.715 4.835 4.120 -0.000 0.000 0.308 457 V C -0.917 175.320 176.094 0.237 0.000 1.413 457 V CA 0.128 62.549 62.300 0.201 0.000 1.053 457 V CB 2.757 34.724 31.823 0.241 0.000 1.075 457 V HN 0.844 nan 8.190 nan 0.000 0.465 458 T N -0.625 114.018 114.554 0.149 0.000 2.932 458 T HA 0.582 4.932 4.350 -0.000 0.000 0.289 458 T C -2.279 172.394 174.700 -0.046 0.000 1.039 458 T CA -1.748 60.435 62.100 0.138 0.000 1.024 458 T CB 1.765 70.695 68.868 0.104 0.000 1.090 458 T HN 0.416 nan 8.240 nan 0.000 0.496 459 P HA -0.246 nan 4.420 nan 0.000 0.219 459 P C 1.571 178.759 177.300 -0.186 0.000 1.158 459 P CA 1.506 64.517 63.100 -0.148 0.000 0.895 459 P CB 0.004 31.769 31.700 0.109 0.000 0.792 460 E N -0.587 119.559 120.200 -0.091 0.000 2.333 460 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 460 E C 1.183 177.709 176.600 -0.122 0.000 1.010 460 E CA 1.208 57.551 56.400 -0.095 0.000 0.841 460 E CB -1.122 28.549 29.700 -0.049 0.000 0.757 460 E HN 0.440 nan 8.360 nan 0.000 0.508 461 D N 0.697 121.010 120.400 -0.145 0.000 2.146 461 D HA -0.006 4.634 4.640 -0.000 0.000 0.209 461 D C 2.152 178.287 176.300 -0.275 0.000 0.973 461 D CA 0.420 54.345 54.000 -0.125 0.000 0.860 461 D CB -0.105 40.669 40.800 -0.043 0.000 1.015 461 D HN 0.120 nan 8.370 nan 0.000 0.465 462 I N 2.087 122.360 120.570 -0.496 0.000 2.091 462 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 462 I C 2.599 178.482 176.117 -0.389 0.000 1.046 462 I CA 1.093 62.006 61.300 -0.644 0.000 1.306 462 I CB -0.704 36.705 38.000 -0.985 0.000 1.018 462 I HN 0.016 nan 8.210 nan 0.000 0.404 463 L N -0.299 120.699 121.223 -0.375 0.000 2.270 463 L HA -0.273 4.067 4.340 -0.000 0.000 0.217 463 L C 2.444 179.106 176.870 -0.346 0.000 1.107 463 L CA 1.372 55.946 54.840 -0.444 0.000 0.772 463 L CB -0.691 41.171 42.059 -0.328 0.000 0.902 463 L HN 0.312 nan 8.230 nan 0.000 0.439 464 R N -0.348 120.032 120.500 -0.199 0.000 2.307 464 R HA -0.001 4.339 4.340 -0.000 0.000 0.199 464 R C 1.907 178.219 176.300 0.020 0.000 1.000 464 R CA 0.395 56.456 56.100 -0.064 0.000 1.023 464 R CB -0.053 30.264 30.300 0.029 0.000 0.908 464 R HN 0.367 nan 8.270 nan 0.000 0.473 465 L N 0.074 121.256 121.223 -0.067 0.000 2.552 465 L HA -0.003 4.336 4.340 -0.000 0.000 0.227 465 L C 1.765 178.723 176.870 0.146 0.000 1.146 465 L CA 0.382 55.213 54.840 -0.015 0.000 0.858 465 L CB -0.099 41.860 42.059 -0.167 0.000 0.969 465 L HN 0.081 nan 8.230 nan 0.000 0.451 466 S N -0.071 115.661 115.700 0.053 0.000 2.441 466 S HA -0.030 4.439 4.470 -0.000 0.000 0.242 466 S C 1.151 175.815 174.600 0.106 0.000 1.018 466 S CA 1.002 59.252 58.200 0.084 0.000 0.988 466 S CB -0.198 62.875 63.200 -0.212 0.000 0.778 466 S HN 0.747 nan 8.310 nan 0.000 0.498 467 G N -1.311 107.533 108.800 0.073 0.000 2.265 467 G HA2 0.407 4.367 3.960 -0.000 0.000 0.246 467 G HA3 0.407 4.367 3.960 -0.000 0.000 0.246 467 G C 0.371 175.303 174.900 0.053 0.000 1.299 467 G CA -0.134 45.000 45.100 0.056 0.000 1.117 467 G HN 1.169 nan 8.290 nan 0.000 0.485 468 G N -0.940 107.879 108.800 0.030 0.000 4.315 468 G HA2 0.311 4.271 3.960 -0.000 0.000 0.280 468 G HA3 0.311 4.271 3.960 -0.000 0.000 0.280 468 G C 1.864 176.786 174.900 0.036 0.000 1.649 468 G CA 1.501 46.617 45.100 0.026 0.000 1.108 468 G HN 2.486 nan 8.290 nan 0.000 0.667 469 G N -0.244 108.593 108.800 0.062 0.000 2.527 469 G HA2 0.356 4.316 3.960 -0.000 0.000 0.279 469 G HA3 0.356 4.316 3.960 -0.000 0.000 0.279 469 G C 0.496 175.450 174.900 0.089 0.000 1.374 469 G CA 1.073 46.215 45.100 0.070 0.000 1.053 469 G HN 0.823 nan 8.290 nan 0.000 0.539 470 D N -1.798 118.662 120.400 0.098 0.000 2.328 470 D HA 0.028 4.667 4.640 -0.000 0.000 0.221 470 D C 0.837 177.213 176.300 0.127 0.000 1.072 470 D CA -0.629 53.417 54.000 0.077 0.000 0.850 470 D CB 0.009 40.842 40.800 0.054 0.000 0.922 470 D HN 0.380 nan 8.370 nan 0.000 0.516 471 W N 0.969 122.227 121.300 -0.069 0.000 1.722 471 W HA -0.001 4.659 4.660 0.000 0.000 0.351 471 W C 0.581 177.047 176.519 -0.088 0.000 1.496 471 W CA -0.245 57.050 57.345 -0.084 0.000 1.625 471 W CB 0.303 29.750 29.460 -0.021 0.000 1.398 471 W HN 0.015 nan 8.180 nan 0.000 0.727 472 H N 1.633 120.321 119.070 -0.637 0.000 2.871 472 H HA 0.221 4.777 4.556 -0.000 0.000 0.355 472 H C -0.130 175.052 175.328 -0.242 0.000 1.092 472 H CA 0.734 56.493 56.048 -0.482 0.000 1.420 472 H CB 0.603 30.004 29.762 -0.602 0.000 1.400 472 H HN 0.192 nan 8.280 nan 0.000 0.604 473 I N 1.094 121.675 120.570 0.018 0.000 2.619 473 I HA 0.269 4.438 4.170 -0.000 0.000 0.292 473 I C 0.089 176.237 176.117 0.051 0.000 1.100 473 I CA -1.095 60.219 61.300 0.023 0.000 1.043 473 I CB 1.975 39.976 38.000 0.002 0.000 1.239 473 I HN 0.518 nan 8.210 nan 0.000 0.420 474 A N 4.328 127.162 122.820 0.024 0.000 2.520 474 A HA 0.064 4.383 4.320 -0.000 0.000 0.245 474 A C -0.164 177.480 177.584 0.101 0.000 1.072 474 A CA 0.515 52.546 52.037 -0.011 0.000 0.761 474 A CB 0.004 18.861 19.000 -0.238 0.000 1.004 474 A HN 0.775 nan 8.150 nan 0.000 0.499 475 Y N 2.231 122.544 120.300 0.021 0.000 2.589 475 Y HA 0.371 4.921 4.550 -0.000 0.000 0.271 475 Y C -0.141 175.771 175.900 0.020 0.000 1.107 475 Y CA -0.199 57.946 58.100 0.076 0.000 1.273 475 Y CB 0.496 39.120 38.460 0.273 0.000 1.266 475 Y HN 0.334 nan 8.280 nan 0.000 0.504 476 V N 3.033 122.930 119.914 -0.030 0.000 2.524 476 V HA 0.322 4.442 4.120 -0.000 0.000 0.297 476 V C -0.730 175.240 176.094 -0.208 0.000 1.035 476 V CA -0.970 61.181 62.300 -0.248 0.000 0.867 476 V CB 1.915 33.517 31.823 -0.368 0.000 1.004 476 V HN -0.011 nan 8.190 nan 0.000 0.426 477 L N 5.300 126.369 121.223 -0.256 0.000 2.325 477 L HA 0.617 4.957 4.340 -0.000 0.000 0.279 477 L C -0.456 176.283 176.870 -0.218 0.000 1.054 477 L CA -0.510 54.166 54.840 -0.272 0.000 0.804 477 L CB 1.783 43.671 42.059 -0.285 0.000 1.200 477 L HN 0.449 nan 8.230 nan 0.000 0.436 478 L N 3.620 124.724 121.223 -0.198 0.000 2.377 478 L HA 0.445 4.784 4.340 -0.000 0.000 0.270 478 L C -1.401 175.404 176.870 -0.107 0.000 0.991 478 L CA -0.455 54.358 54.840 -0.046 0.000 0.851 478 L CB 1.047 43.184 42.059 0.131 0.000 1.218 478 L HN 0.474 nan 8.230 nan 0.000 0.420 479 Y N 3.115 123.433 120.300 0.030 0.000 2.326 479 Y HA 0.580 5.130 4.550 -0.000 0.000 0.337 479 Y C 0.950 176.919 175.900 0.116 0.000 1.023 479 Y CA -0.069 58.059 58.100 0.047 0.000 1.143 479 Y CB 1.919 40.318 38.460 -0.102 0.000 1.183 479 Y HN 0.578 nan 8.280 nan 0.000 0.485 480 G N 3.645 112.660 108.800 0.357 0.000 2.667 480 G HA2 0.566 4.526 3.960 -0.000 0.000 0.310 480 G HA3 0.566 4.526 3.960 -0.000 0.000 0.310 480 G C -2.864 172.149 174.900 0.188 0.000 1.259 480 G CA -2.141 43.120 45.100 0.268 0.000 1.019 480 G HN 0.293 nan 8.290 nan 0.000 0.496 481 P HA 0.017 nan 4.420 nan 0.000 0.271 481 P C -0.198 177.075 177.300 -0.045 0.000 1.233 481 P CA -0.116 62.841 63.100 -0.239 0.000 0.795 481 P CB 0.934 32.248 31.700 -0.643 0.000 0.936 482 R N 0.000 120.450 120.500 -0.083 0.000 2.786 482 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 482 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 482 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 482 R HN 0.000 nan 8.270 nan 0.000 0.535