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 1xon_1_A DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVXXX XVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIP 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.701 174.700 0.001 0.000 1.109 86 T CA 0.000 62.101 62.100 0.001 0.000 1.349 86 T CB 0.000 68.868 68.868 0.001 0.000 0.612 87 E N 0.264 120.464 120.200 0.000 0.000 2.110 87 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 87 E C 1.862 178.462 176.600 -0.000 0.000 0.988 87 E CA 1.617 58.017 56.400 -0.000 0.000 0.804 87 E CB -0.079 29.620 29.700 -0.001 0.000 0.745 87 E HN 0.750 nan 8.360 nan 0.000 0.458 88 Q N 0.724 120.523 119.800 -0.001 0.000 2.079 88 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 88 Q C 1.799 177.799 176.000 0.001 0.000 0.974 88 Q CA 1.326 57.128 55.803 -0.001 0.000 0.840 88 Q CB 0.111 28.847 28.738 -0.003 0.000 0.898 88 Q HN 0.283 nan 8.270 nan 0.000 0.430 89 E N 0.122 120.323 120.200 0.001 0.000 2.150 89 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 89 E C 1.464 178.065 176.600 0.003 0.000 0.985 89 E CA 1.158 57.560 56.400 0.003 0.000 0.814 89 E CB 0.095 29.797 29.700 0.004 0.000 0.752 89 E HN 0.408 nan 8.360 nan 0.000 0.466 90 D N -0.017 120.385 120.400 0.003 0.000 2.117 90 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 90 D C 1.948 178.251 176.300 0.005 0.000 0.982 90 D CA 0.707 54.709 54.000 0.003 0.000 0.828 90 D CB -0.052 40.749 40.800 0.003 0.000 0.967 90 D HN -0.018 nan 8.370 nan 0.000 0.464 91 V N 0.777 120.694 119.914 0.005 0.000 2.427 91 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 91 V C 2.315 178.416 176.094 0.011 0.000 1.051 91 V CA 0.902 63.207 62.300 0.009 0.000 1.048 91 V CB -0.386 31.441 31.823 0.007 0.000 0.666 91 V HN 0.167 nan 8.190 nan 0.000 0.456 92 L N 1.236 122.463 121.223 0.007 0.000 2.017 92 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 92 L C 2.453 179.324 176.870 0.002 0.000 1.073 92 L CA 2.456 57.299 54.840 0.005 0.000 0.745 92 L CB -0.994 41.066 42.059 0.001 0.000 0.894 92 L HN 0.207 nan 8.230 nan 0.000 0.432 93 A N -0.651 122.169 122.820 0.000 0.000 1.902 93 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 93 A C 2.347 179.930 177.584 -0.002 0.000 1.181 93 A CA 1.934 53.968 52.037 -0.004 0.000 0.623 93 A CB -0.539 18.459 19.000 -0.004 0.000 0.818 93 A HN 0.522 nan 8.150 nan 0.000 0.443 94 K N -0.497 119.906 120.400 0.005 0.000 2.026 94 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 94 K C 1.913 178.519 176.600 0.009 0.000 1.048 94 K CA 1.400 57.692 56.287 0.008 0.000 0.929 94 K CB -0.179 32.330 32.500 0.016 0.000 0.713 94 K HN 0.464 nan 8.250 nan 0.000 0.439 95 E N 0.888 121.099 120.200 0.018 0.000 2.153 95 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 95 E C 2.013 178.605 176.600 -0.013 0.000 0.988 95 E CA 0.824 57.237 56.400 0.022 0.000 0.811 95 E CB -0.075 29.657 29.700 0.054 0.000 0.746 95 E HN 0.320 nan 8.360 nan 0.000 0.466 96 L N 0.822 122.038 121.223 -0.012 0.000 2.465 96 L HA -0.081 4.259 4.340 -0.001 0.000 0.224 96 L C 2.002 178.860 176.870 -0.019 0.000 1.145 96 L CA 0.479 55.306 54.840 -0.022 0.000 0.834 96 L CB -0.193 41.851 42.059 -0.026 0.000 0.944 96 L HN 0.047 nan 8.230 nan 0.000 0.451 97 E N -0.019 120.172 120.200 -0.015 0.000 2.333 97 E HA -0.196 4.154 4.350 -0.001 0.000 0.198 97 E C 0.555 177.150 176.600 -0.008 0.000 1.007 97 E CA 0.752 57.147 56.400 -0.009 0.000 0.845 97 E CB 0.050 29.746 29.700 -0.006 0.000 0.766 97 E HN 0.415 nan 8.360 nan 0.000 0.507 98 D N -0.056 120.328 120.400 -0.027 0.000 2.336 98 D HA -0.018 4.622 4.640 -0.001 0.000 0.228 98 D C 1.303 177.600 176.300 -0.004 0.000 1.120 98 D CA 0.015 53.995 54.000 -0.034 0.000 0.839 98 D CB 0.574 41.310 40.800 -0.107 0.000 0.932 98 D HN -0.035 nan 8.370 nan 0.000 0.509 99 V N 0.888 120.813 119.914 0.019 0.000 2.594 99 V HA -0.193 3.927 4.120 -0.001 0.000 0.253 99 V C 1.028 177.225 176.094 0.173 0.000 1.069 99 V CA 1.469 63.802 62.300 0.054 0.000 1.082 99 V CB -0.153 31.677 31.823 0.012 0.000 0.680 99 V HN 0.192 nan 8.190 nan 0.000 0.469 100 N N 0.348 119.145 118.700 0.163 0.000 2.314 100 N HA 0.088 4.828 4.740 -0.001 0.000 0.200 100 N C -0.060 175.514 175.510 0.108 0.000 1.135 100 N CA 0.269 53.416 53.050 0.162 0.000 0.835 100 N CB 0.157 38.717 38.487 0.122 0.000 0.989 100 N HN 0.461 nan 8.380 nan 0.000 0.478 101 K N -0.060 120.401 120.400 0.102 0.000 2.270 101 K HA 0.186 4.506 4.320 -0.001 0.000 0.255 101 K C -0.292 176.404 176.600 0.161 0.000 0.936 101 K CA -0.522 55.831 56.287 0.110 0.000 0.809 101 K CB 1.855 34.383 32.500 0.045 0.000 1.131 101 K HN 0.102 nan 8.250 nan 0.000 0.427 102 W N 1.641 122.926 121.300 -0.023 0.000 2.251 102 W HA 0.120 4.779 4.660 -0.001 0.000 0.327 102 W C 0.627 177.127 176.519 -0.032 0.000 1.361 102 W CA 1.522 58.849 57.345 -0.029 0.000 1.234 102 W CB 0.663 30.096 29.460 -0.044 0.000 1.212 102 W HN 0.937 nan 8.180 nan 0.000 0.557 103 G N 3.985 112.681 108.800 -0.173 0.000 2.134 103 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.209 103 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.209 103 G C -0.369 174.470 174.900 -0.101 0.000 0.993 103 G CA -0.194 44.850 45.100 -0.093 0.000 0.669 103 G HN 0.593 nan 8.290 nan 0.000 0.519 104 L N 1.121 122.261 121.223 -0.138 0.000 2.554 104 L HA 0.305 4.644 4.340 -0.001 0.000 0.293 104 L C 0.975 177.801 176.870 -0.074 0.000 1.252 104 L CA 0.453 55.199 54.840 -0.157 0.000 0.862 104 L CB 0.084 42.077 42.059 -0.111 0.000 1.113 104 L HN 0.355 nan 8.230 nan 0.000 0.510 105 H N 4.193 123.239 119.070 -0.039 0.000 2.998 105 H HA 0.067 4.623 4.556 -0.001 0.000 0.241 105 H C 1.141 176.426 175.328 -0.072 0.000 1.852 105 H CA -0.138 55.893 56.048 -0.029 0.000 1.419 105 H CB 0.512 30.267 29.762 -0.011 0.000 1.793 105 H HN 0.626 nan 8.280 nan 0.000 0.553 106 V N 1.772 121.655 119.914 -0.052 0.000 2.407 106 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 106 V C 1.421 177.334 176.094 -0.301 0.000 1.055 106 V CA 1.770 63.938 62.300 -0.220 0.000 1.049 106 V CB -0.421 31.212 31.823 -0.315 0.000 0.662 106 V HN 0.548 nan 8.190 nan 0.000 0.455 107 F N 0.539 120.426 119.950 -0.105 0.000 2.186 107 F HA -0.018 4.508 4.527 -0.001 0.000 0.299 107 F C 2.566 178.302 175.800 -0.105 0.000 1.090 107 F CA 1.582 59.487 58.000 -0.157 0.000 1.307 107 F CB -0.583 38.270 39.000 -0.245 0.000 1.019 107 F HN 0.058 nan 8.300 nan 0.000 0.489 108 R N 0.250 120.802 120.500 0.086 0.000 2.075 108 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 108 R C 2.230 178.540 176.300 0.016 0.000 1.126 108 R CA 1.464 57.584 56.100 0.034 0.000 0.963 108 R CB -0.626 29.689 30.300 0.026 0.000 0.858 108 R HN 0.302 nan 8.270 nan 0.000 0.435 109 I N 0.699 121.272 120.570 0.006 0.000 2.286 109 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 109 I C 2.579 178.678 176.117 -0.030 0.000 1.115 109 I CA 1.095 62.386 61.300 -0.016 0.000 1.392 109 I CB -0.342 37.638 38.000 -0.033 0.000 1.065 109 I HN 0.199 nan 8.210 nan 0.000 0.418 110 A N 0.480 123.274 122.820 -0.044 0.000 1.908 110 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 110 A C 2.215 179.788 177.584 -0.018 0.000 1.181 110 A CA 1.799 53.811 52.037 -0.041 0.000 0.627 110 A CB -0.526 18.447 19.000 -0.045 0.000 0.818 110 A HN 0.448 nan 8.150 nan 0.000 0.445 111 E N -0.324 119.872 120.200 -0.005 0.000 2.046 111 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 111 E C 1.939 178.534 176.600 -0.009 0.000 0.982 111 E CA 1.022 57.418 56.400 -0.007 0.000 0.800 111 E CB -0.270 29.426 29.700 -0.007 0.000 0.756 111 E HN 0.597 nan 8.360 nan 0.000 0.449 112 L N 1.135 122.354 121.223 -0.007 0.000 2.191 112 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 112 L C 2.372 179.238 176.870 -0.007 0.000 1.103 112 L CA 1.109 55.946 54.840 -0.006 0.000 0.769 112 L CB -0.287 41.772 42.059 -0.001 0.000 0.908 112 L HN 0.146 nan 8.230 nan 0.000 0.438 113 S N -0.740 114.954 115.700 -0.010 0.000 2.631 113 S HA 0.200 4.669 4.470 -0.001 0.000 0.217 113 S C 1.339 175.932 174.600 -0.011 0.000 0.958 113 S CA 0.189 58.383 58.200 -0.010 0.000 0.920 113 S CB 0.178 63.368 63.200 -0.016 0.000 0.776 113 S HN 0.485 nan 8.310 nan 0.000 0.517 114 G N 2.063 110.857 108.800 -0.011 0.000 2.256 114 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.272 114 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.272 114 G C 0.176 175.068 174.900 -0.013 0.000 1.076 114 G CA 0.023 45.116 45.100 -0.011 0.000 0.882 114 G HN 0.981 nan 8.290 nan 0.000 0.497 115 N N -1.439 117.252 118.700 -0.015 0.000 2.758 115 N HA -0.189 4.550 4.740 -0.001 0.000 0.248 115 N C 0.768 176.263 175.510 -0.025 0.000 1.076 115 N CA 1.514 54.553 53.050 -0.018 0.000 0.696 115 N CB -0.329 38.151 38.487 -0.010 0.000 0.979 115 N HN 0.662 nan 8.380 nan 0.000 0.550 116 R N -0.393 120.089 120.500 -0.030 0.000 2.903 116 R HA 0.266 4.606 4.340 -0.001 0.000 0.363 116 R C -1.714 174.557 176.300 -0.048 0.000 1.161 116 R CA -1.065 55.014 56.100 -0.036 0.000 1.109 116 R CB 0.607 30.892 30.300 -0.026 0.000 1.399 116 R HN 0.349 nan 8.270 nan 0.000 0.587 117 P HA -0.162 nan 4.420 nan 0.000 0.216 117 P C 1.399 178.643 177.300 -0.093 0.000 1.153 117 P CA 0.629 63.678 63.100 -0.084 0.000 0.848 117 P CB 0.423 32.054 31.700 -0.114 0.000 0.787 118 L N -0.126 121.028 121.223 -0.116 0.000 2.056 118 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 118 L C 2.303 179.127 176.870 -0.077 0.000 1.078 118 L CA 2.203 56.970 54.840 -0.123 0.000 0.749 118 L CB -1.706 40.249 42.059 -0.172 0.000 0.901 118 L HN -0.078 nan 8.230 nan 0.000 0.433 119 T N -0.793 113.723 114.554 -0.064 0.000 2.701 119 T HA -0.155 4.195 4.350 -0.001 0.000 0.263 119 T C 1.929 176.627 174.700 -0.004 0.000 1.040 119 T CA 2.012 64.084 62.100 -0.048 0.000 1.147 119 T CB -0.485 68.354 68.868 -0.049 0.000 0.865 119 T HN 0.390 nan 8.240 nan 0.000 0.426 120 V N -0.037 119.878 119.914 0.002 0.000 2.427 120 V HA -0.006 4.114 4.120 -0.001 0.000 0.248 120 V C 2.226 178.328 176.094 0.013 0.000 1.051 120 V CA 1.312 63.631 62.300 0.032 0.000 1.048 120 V CB -0.971 30.859 31.823 0.011 0.000 0.666 120 V HN 0.451 nan 8.190 nan 0.000 0.456 121 I N -0.644 119.914 120.570 -0.019 0.000 2.286 121 I HA -0.132 4.038 4.170 -0.001 0.000 0.245 121 I C 2.854 178.969 176.117 -0.003 0.000 1.104 121 I CA 1.647 62.928 61.300 -0.032 0.000 1.397 121 I CB -0.254 37.711 38.000 -0.059 0.000 1.072 121 I HN 0.239 nan 8.210 nan 0.000 0.417 122 M N -0.445 119.162 119.600 0.013 0.000 2.117 122 M HA -0.254 4.225 4.480 -0.001 0.000 0.262 122 M C 2.416 178.777 176.300 0.102 0.000 1.065 122 M CA 1.804 57.138 55.300 0.057 0.000 1.114 122 M CB -1.422 31.156 32.600 -0.036 0.000 1.361 122 M HN 0.395 nan 8.290 nan 0.000 0.408 123 H N -0.505 118.526 119.070 -0.065 0.000 2.353 123 H HA -0.132 4.423 4.556 -0.001 0.000 0.300 123 H C 1.655 177.012 175.328 0.048 0.000 1.090 123 H CA 1.817 57.842 56.048 -0.038 0.000 1.327 123 H CB 0.435 30.168 29.762 -0.048 0.000 1.383 123 H HN 0.267 nan 8.280 nan 0.000 0.508 124 T N 0.963 115.489 114.554 -0.047 0.000 2.746 124 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 124 T C 2.145 176.810 174.700 -0.058 0.000 1.039 124 T CA 1.451 63.481 62.100 -0.118 0.000 1.142 124 T CB -0.167 68.646 68.868 -0.092 0.000 0.866 124 T HN 0.294 nan 8.240 nan 0.000 0.444 125 I N -0.072 120.479 120.570 -0.030 0.000 2.252 125 I HA -0.097 4.073 4.170 -0.001 0.000 0.245 125 I C 1.950 178.107 176.117 0.066 0.000 1.102 125 I CA 1.131 62.353 61.300 -0.130 0.000 1.385 125 I CB -0.290 37.577 38.000 -0.223 0.000 1.064 125 I HN 0.139 nan 8.210 nan 0.000 0.414 126 F N 0.908 120.854 119.950 -0.006 0.000 2.171 126 F HA -0.217 4.310 4.527 -0.001 0.000 0.300 126 F C 2.698 178.533 175.800 0.058 0.000 1.090 126 F CA 1.301 59.344 58.000 0.072 0.000 1.293 126 F CB -0.567 38.513 39.000 0.134 0.000 1.013 126 F HN 0.091 nan 8.300 nan 0.000 0.486 127 Q N -0.134 119.777 119.800 0.186 0.000 2.079 127 Q HA -0.214 4.125 4.340 -0.001 0.000 0.200 127 Q C 2.202 178.227 176.000 0.042 0.000 0.974 127 Q CA 1.525 57.373 55.803 0.075 0.000 0.840 127 Q CB -0.547 28.160 28.738 -0.052 0.000 0.898 127 Q HN 0.417 nan 8.270 nan 0.000 0.430 128 E N 1.046 121.259 120.200 0.022 0.000 2.110 128 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 128 E C 1.453 178.088 176.600 0.058 0.000 0.988 128 E CA 1.145 57.566 56.400 0.033 0.000 0.804 128 E CB 0.094 29.811 29.700 0.029 0.000 0.745 128 E HN 0.160 nan 8.360 nan 0.000 0.458 129 R N -0.111 120.419 120.500 0.051 0.000 2.317 129 R HA 0.051 4.390 4.340 -0.001 0.000 0.208 129 R C 0.067 176.383 176.300 0.027 0.000 0.914 129 R CA 0.633 56.762 56.100 0.047 0.000 1.060 129 R CB 0.216 30.532 30.300 0.028 0.000 1.015 129 R HN 0.097 nan 8.270 nan 0.000 0.498 130 D N 0.192 120.615 120.400 0.037 0.000 2.870 130 D HA -0.181 4.459 4.640 -0.001 0.000 0.228 130 D C 0.491 176.813 176.300 0.038 0.000 1.147 130 D CA 0.455 54.478 54.000 0.038 0.000 0.757 130 D CB -1.076 39.733 40.800 0.016 0.000 1.091 130 D HN 0.250 nan 8.370 nan 0.000 0.429 131 L N -0.642 120.611 121.223 0.051 0.000 2.201 131 L HA -0.099 4.241 4.340 -0.001 0.000 0.212 131 L C 2.422 179.434 176.870 0.236 0.000 1.105 131 L CA 0.594 55.493 54.840 0.098 0.000 0.775 131 L CB -0.197 41.758 42.059 -0.174 0.000 0.913 131 L HN 0.190 nan 8.230 nan 0.000 0.440 132 L N -0.148 121.225 121.223 0.250 0.000 2.056 132 L HA -0.217 4.122 4.340 -0.001 0.000 0.207 132 L C 2.607 179.565 176.870 0.146 0.000 1.078 132 L CA 1.609 56.594 54.840 0.242 0.000 0.749 132 L CB -0.551 41.639 42.059 0.219 0.000 0.901 132 L HN 0.169 nan 8.230 nan 0.000 0.433 133 K N -0.735 119.716 120.400 0.086 0.000 2.031 133 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 133 K C 2.058 178.640 176.600 -0.030 0.000 1.049 133 K CA 1.673 57.978 56.287 0.031 0.000 0.939 133 K CB -0.092 32.417 32.500 0.014 0.000 0.717 133 K HN 0.182 nan 8.250 nan 0.000 0.438 134 T N 0.297 114.790 114.554 -0.102 0.000 2.720 134 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 134 T C 0.908 175.310 174.700 -0.497 0.000 1.037 134 T CA 1.364 63.256 62.100 -0.346 0.000 1.144 134 T CB -0.161 68.404 68.868 -0.505 0.000 0.864 134 T HN 0.168 nan 8.240 nan 0.000 0.444 135 F N 0.876 120.861 119.950 0.058 0.000 2.639 135 F HA 0.401 4.928 4.527 -0.000 0.000 0.302 135 F C 0.775 176.617 175.800 0.071 0.000 1.097 135 F CA -0.689 57.356 58.000 0.074 0.000 1.294 135 F CB -0.240 38.826 39.000 0.110 0.000 1.027 135 F HN -0.074 nan 8.300 nan 0.000 0.550 136 K N 1.027 121.519 120.400 0.154 0.000 3.148 136 K HA -0.216 4.104 4.320 -0.001 0.000 0.267 136 K C -0.399 176.274 176.600 0.121 0.000 0.996 136 K CA 0.361 56.714 56.287 0.111 0.000 0.737 136 K CB -1.982 30.569 32.500 0.084 0.000 1.308 136 K HN 0.341 nan 8.250 nan 0.000 0.470 137 I N 1.598 122.257 120.570 0.148 0.000 2.337 137 I HA 0.142 4.311 4.170 -0.001 0.000 0.291 137 I C -1.850 174.308 176.117 0.068 0.000 1.046 137 I CA -2.367 58.996 61.300 0.105 0.000 1.324 137 I CB 0.513 38.602 38.000 0.149 0.000 1.409 137 I HN -0.119 nan 8.210 nan 0.000 0.494 138 P HA -0.035 nan 4.420 nan 0.000 0.267 138 P C 0.898 178.197 177.300 -0.001 0.000 1.205 138 P CA 0.006 63.117 63.100 0.017 0.000 0.765 138 P CB 1.048 32.750 31.700 0.004 0.000 0.828 139 V N 3.010 122.926 119.914 0.004 0.000 2.324 139 V HA -0.299 3.820 4.120 -0.001 0.000 0.250 139 V C 1.708 177.748 176.094 -0.090 0.000 1.060 139 V CA 2.513 64.792 62.300 -0.035 0.000 1.042 139 V CB -0.848 30.976 31.823 0.001 0.000 0.650 139 V HN 0.525 nan 8.190 nan 0.000 0.450 140 D N -1.066 119.301 120.400 -0.056 0.000 2.144 140 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 140 D C 2.200 178.466 176.300 -0.057 0.000 0.984 140 D CA 1.799 55.764 54.000 -0.058 0.000 0.834 140 D CB -0.099 40.683 40.800 -0.030 0.000 0.955 140 D HN 0.543 nan 8.370 nan 0.000 0.465 141 T N 0.171 114.696 114.554 -0.047 0.000 2.777 141 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 141 T C 1.784 176.450 174.700 -0.057 0.000 1.040 141 T CA 0.733 62.808 62.100 -0.043 0.000 1.141 141 T CB -0.330 68.509 68.868 -0.048 0.000 0.868 141 T HN 0.085 nan 8.240 nan 0.000 0.444 142 L N 1.255 122.418 121.223 -0.100 0.000 2.012 142 L HA -0.045 4.295 4.340 -0.001 0.000 0.210 142 L C 2.056 178.843 176.870 -0.138 0.000 1.073 142 L CA 1.636 56.386 54.840 -0.150 0.000 0.748 142 L CB -0.710 41.223 42.059 -0.209 0.000 0.891 142 L HN 0.154 nan 8.230 nan 0.000 0.431 143 I N -0.747 119.717 120.570 -0.177 0.000 2.252 143 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 143 I C 2.361 178.425 176.117 -0.088 0.000 1.102 143 I CA 1.532 62.730 61.300 -0.170 0.000 1.385 143 I CB -1.877 36.005 38.000 -0.197 0.000 1.064 143 I HN 0.294 nan 8.210 nan 0.000 0.414 144 T N 0.449 114.972 114.554 -0.052 0.000 2.708 144 T HA -0.243 4.107 4.350 -0.001 0.000 0.266 144 T C 1.888 176.585 174.700 -0.004 0.000 1.037 144 T CA 1.581 63.668 62.100 -0.021 0.000 1.146 144 T CB -0.552 68.315 68.868 -0.002 0.000 0.865 144 T HN 0.319 nan 8.240 nan 0.000 0.435 145 Y N 1.667 121.917 120.300 -0.084 0.000 2.145 145 Y HA -0.042 4.508 4.550 -0.001 0.000 0.286 145 Y C 2.024 177.889 175.900 -0.058 0.000 1.145 145 Y CA 1.060 59.118 58.100 -0.070 0.000 1.148 145 Y CB -0.529 37.872 38.460 -0.098 0.000 0.981 145 Y HN 0.112 nan 8.280 nan 0.000 0.507 146 L N -0.561 120.589 121.223 -0.122 0.000 2.046 146 L HA -0.288 4.052 4.340 -0.001 0.000 0.208 146 L C 2.534 179.297 176.870 -0.178 0.000 1.077 146 L CA 1.773 56.508 54.840 -0.175 0.000 0.747 146 L CB -0.506 41.489 42.059 -0.105 0.000 0.896 146 L HN 0.344 nan 8.230 nan 0.000 0.432 147 M N -1.203 118.321 119.600 -0.127 0.000 2.175 147 M HA -0.161 4.319 4.480 -0.001 0.000 0.264 147 M C 2.260 178.516 176.300 -0.072 0.000 1.063 147 M CA 1.759 57.011 55.300 -0.080 0.000 1.119 147 M CB -0.528 32.039 32.600 -0.055 0.000 1.377 147 M HN 0.218 nan 8.290 nan 0.000 0.415 148 T N 1.183 115.667 114.554 -0.117 0.000 2.777 148 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 148 T C 1.697 176.357 174.700 -0.067 0.000 1.040 148 T CA 1.161 63.220 62.100 -0.069 0.000 1.141 148 T CB -0.307 68.491 68.868 -0.117 0.000 0.868 148 T HN 0.245 nan 8.240 nan 0.000 0.444 149 L N 1.393 122.417 121.223 -0.331 0.000 2.017 149 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 149 L C 2.446 179.338 176.870 0.036 0.000 1.073 149 L CA 1.979 56.646 54.840 -0.288 0.000 0.745 149 L CB -0.612 41.138 42.059 -0.516 0.000 0.894 149 L HN 0.255 nan 8.230 nan 0.000 0.432 150 E N -0.802 119.418 120.200 0.033 0.000 2.110 150 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 150 E C 1.657 178.357 176.600 0.166 0.000 0.988 150 E CA 1.448 57.926 56.400 0.130 0.000 0.804 150 E CB -0.068 29.637 29.700 0.008 0.000 0.745 150 E HN 0.537 nan 8.360 nan 0.000 0.458 151 D N -0.515 119.946 120.400 0.101 0.000 2.218 151 D HA -0.137 4.502 4.640 -0.001 0.000 0.204 151 D C 1.111 177.401 176.300 -0.017 0.000 0.976 151 D CA 1.003 55.028 54.000 0.040 0.000 0.853 151 D CB -0.169 40.633 40.800 0.004 0.000 0.939 151 D HN 0.385 nan 8.370 nan 0.000 0.481 152 H N -1.779 117.301 119.070 0.016 0.000 2.539 152 H HA 0.124 4.680 4.556 -0.001 0.000 0.267 152 H C -0.225 175.108 175.328 0.008 0.000 0.982 152 H CA 0.027 56.068 56.048 -0.012 0.000 1.146 152 H CB -0.098 29.613 29.762 -0.085 0.000 1.382 152 H HN 0.136 nan 8.280 nan 0.000 0.577 153 Y N 0.730 121.124 120.300 0.157 0.000 2.299 153 Y HA 0.105 4.655 4.550 -0.000 0.000 0.326 153 Y C 0.683 176.730 175.900 0.245 0.000 1.164 153 Y CA -0.297 57.909 58.100 0.176 0.000 1.234 153 Y CB 0.534 39.035 38.460 0.068 0.000 1.219 153 Y HN 0.238 nan 8.280 nan 0.000 0.497 154 H N 1.971 121.156 119.070 0.192 0.000 2.690 154 H HA 0.212 4.767 4.556 -0.001 0.000 0.314 154 H C 0.462 175.857 175.328 0.112 0.000 1.069 154 H CA -0.052 56.069 56.048 0.122 0.000 1.436 154 H CB 1.465 31.300 29.762 0.123 0.000 1.462 154 H HN 0.966 nan 8.280 nan 0.000 0.511 155 A N 3.204 126.120 122.820 0.160 0.000 2.015 155 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 155 A C 1.510 179.154 177.584 0.100 0.000 1.163 155 A CA 1.560 53.657 52.037 0.100 0.000 0.646 155 A CB -0.121 18.906 19.000 0.045 0.000 0.806 155 A HN 0.816 nan 8.150 nan 0.000 0.448 156 D N -0.976 119.497 120.400 0.121 0.000 2.388 156 D HA 0.187 4.827 4.640 -0.001 0.000 0.221 156 D C -0.211 176.166 176.300 0.128 0.000 1.133 156 D CA -0.156 53.906 54.000 0.104 0.000 0.831 156 D CB -0.343 40.505 40.800 0.081 0.000 0.962 156 D HN 0.078 nan 8.370 nan 0.000 0.502 157 V N 1.228 121.238 119.914 0.162 0.000 2.394 157 V HA 0.485 4.604 4.120 -0.001 0.000 0.282 157 V C 1.434 177.600 176.094 0.120 0.000 1.031 157 V CA -0.262 62.129 62.300 0.152 0.000 0.881 157 V CB 1.166 33.094 31.823 0.175 0.000 0.982 157 V HN 0.237 nan 8.190 nan 0.000 0.451 158 A N 4.064 126.945 122.820 0.103 0.000 1.930 158 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 158 A C 1.739 179.386 177.584 0.105 0.000 1.175 158 A CA 1.734 53.820 52.037 0.082 0.000 0.627 158 A CB -0.265 18.770 19.000 0.058 0.000 0.815 158 A HN 0.918 nan 8.150 nan 0.000 0.443 159 Y N -1.146 119.126 120.300 -0.047 0.000 2.447 159 Y HA 0.205 4.754 4.550 -0.001 0.000 0.286 159 Y C 0.828 176.587 175.900 -0.235 0.000 1.153 159 Y CA 0.451 58.465 58.100 -0.143 0.000 1.241 159 Y CB 0.245 38.482 38.460 -0.373 0.000 1.284 159 Y HN 0.351 nan 8.280 nan 0.000 0.520 160 H N 2.124 121.225 119.070 0.051 0.000 3.268 160 H HA 0.164 4.720 4.556 -0.000 0.000 0.213 160 H C -0.735 174.637 175.328 0.073 0.000 1.858 160 H CA -0.094 55.906 56.048 -0.080 0.000 1.386 160 H CB -0.966 28.493 29.762 -0.504 0.000 1.734 160 H HN 0.405 nan 8.280 nan 0.000 0.612 161 N N -0.843 117.932 118.700 0.125 0.000 3.002 161 N HA 0.034 4.773 4.740 -0.001 0.000 0.331 161 N C 1.058 176.478 175.510 -0.151 0.000 1.384 161 N CA -0.939 52.198 53.050 0.145 0.000 0.780 161 N CB 0.314 38.862 38.487 0.101 0.000 1.492 161 N HN 0.110 nan 8.380 nan 0.000 0.608 162 N N 0.145 118.711 118.700 -0.224 0.000 2.289 162 N HA -0.139 4.600 4.740 -0.001 0.000 0.184 162 N C 1.157 176.466 175.510 -0.335 0.000 1.016 162 N CA 1.281 54.042 53.050 -0.482 0.000 0.872 162 N CB -0.572 37.788 38.487 -0.213 0.000 0.973 162 N HN 0.695 nan 8.380 nan 0.000 0.433 163 I N 0.180 120.650 120.570 -0.166 0.000 2.286 163 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 163 I C 2.594 178.680 176.117 -0.051 0.000 1.104 163 I CA 1.345 62.576 61.300 -0.115 0.000 1.397 163 I CB -0.577 37.371 38.000 -0.086 0.000 1.072 163 I HN 0.168 nan 8.210 nan 0.000 0.417 164 H N 1.672 120.645 119.070 -0.161 0.000 2.353 164 H HA -0.122 4.434 4.556 -0.001 0.000 0.300 164 H C 2.163 177.319 175.328 -0.287 0.000 1.090 164 H CA 1.747 57.576 56.048 -0.365 0.000 1.327 164 H CB -0.060 29.368 29.762 -0.557 0.000 1.383 164 H HN 0.271 nan 8.280 nan 0.000 0.508 165 A N 1.002 123.540 122.820 -0.471 0.000 1.877 165 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 165 A C 2.676 180.059 177.584 -0.337 0.000 1.186 165 A CA 2.002 53.758 52.037 -0.468 0.000 0.620 165 A CB -1.476 17.030 19.000 -0.824 0.000 0.822 165 A HN 0.642 nan 8.150 nan 0.000 0.443 166 A N -0.156 122.478 122.820 -0.309 0.000 1.902 166 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 166 A C 1.850 179.311 177.584 -0.206 0.000 1.181 166 A CA 2.272 54.181 52.037 -0.214 0.000 0.623 166 A CB -0.704 18.184 19.000 -0.187 0.000 0.818 166 A HN 0.572 nan 8.150 nan 0.000 0.443 167 D N -0.597 119.653 120.400 -0.249 0.000 2.117 167 D HA -0.107 4.533 4.640 -0.001 0.000 0.198 167 D C 1.756 177.870 176.300 -0.311 0.000 0.982 167 D CA 1.519 55.362 54.000 -0.261 0.000 0.828 167 D CB -0.092 40.548 40.800 -0.266 0.000 0.967 167 D HN 0.145 nan 8.370 nan 0.000 0.464 168 V N -0.194 119.490 119.914 -0.385 0.000 2.427 168 V HA -0.169 3.951 4.120 -0.001 0.000 0.248 168 V C 2.627 178.596 176.094 -0.209 0.000 1.051 168 V CA 1.077 63.169 62.300 -0.346 0.000 1.048 168 V CB -0.261 31.275 31.823 -0.478 0.000 0.666 168 V HN 0.143 nan 8.190 nan 0.000 0.456 169 V N -0.171 119.648 119.914 -0.159 0.000 2.287 169 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 169 V C 2.532 178.620 176.094 -0.010 0.000 1.053 169 V CA 2.363 64.627 62.300 -0.060 0.000 1.027 169 V CB -0.603 31.196 31.823 -0.040 0.000 0.646 169 V HN 0.561 nan 8.190 nan 0.000 0.447 170 Q N -0.314 119.457 119.800 -0.048 0.000 2.119 170 Q HA -0.151 4.189 4.340 -0.001 0.000 0.201 170 Q C 2.387 178.412 176.000 0.043 0.000 0.972 170 Q CA 1.999 57.809 55.803 0.013 0.000 0.847 170 Q CB -0.072 28.634 28.738 -0.052 0.000 0.903 170 Q HN 0.668 nan 8.270 nan 0.000 0.433 171 S N 0.005 115.657 115.700 -0.079 0.000 2.368 171 S HA -0.092 4.378 4.470 -0.001 0.000 0.224 171 S C 1.986 176.677 174.600 0.153 0.000 1.029 171 S CA 1.550 59.720 58.200 -0.050 0.000 0.988 171 S CB -0.388 62.665 63.200 -0.246 0.000 0.838 171 S HN 0.438 nan 8.310 nan 0.000 0.462 172 T N 0.906 115.488 114.554 0.046 0.000 2.720 172 T HA -0.178 4.171 4.350 -0.001 0.000 0.268 172 T C 1.737 176.496 174.700 0.098 0.000 1.037 172 T CA 1.879 63.998 62.100 0.032 0.000 1.144 172 T CB -0.486 68.367 68.868 -0.025 0.000 0.864 172 T HN 0.618 nan 8.240 nan 0.000 0.444 173 H N 0.854 119.952 119.070 0.045 0.000 2.352 173 H HA -0.035 4.521 4.556 -0.001 0.000 0.299 173 H C 1.955 177.346 175.328 0.106 0.000 1.097 173 H CA 1.547 57.633 56.048 0.064 0.000 1.311 173 H CB -0.574 29.221 29.762 0.055 0.000 1.377 173 H HN 0.163 nan 8.280 nan 0.000 0.504 174 V N 0.627 120.540 119.914 -0.002 0.000 2.358 174 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 174 V C 2.726 178.865 176.094 0.075 0.000 1.047 174 V CA 1.645 63.957 62.300 0.020 0.000 1.035 174 V CB -0.573 31.440 31.823 0.318 0.000 0.658 174 V HN 0.414 nan 8.190 nan 0.000 0.452 175 L N -0.736 120.579 121.223 0.152 0.000 2.083 175 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 175 L C 2.378 179.348 176.870 0.165 0.000 1.083 175 L CA 1.389 56.318 54.840 0.149 0.000 0.752 175 L CB -0.483 41.599 42.059 0.039 0.000 0.899 175 L HN 0.312 nan 8.230 nan 0.000 0.433 176 L N -0.932 120.346 121.223 0.092 0.000 2.201 176 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 176 L C 2.231 179.165 176.870 0.105 0.000 1.105 176 L CA 0.836 55.742 54.840 0.111 0.000 0.775 176 L CB -0.225 41.871 42.059 0.063 0.000 0.913 176 L HN 0.160 nan 8.230 nan 0.000 0.440 177 S N -1.641 114.070 115.700 0.018 0.000 2.593 177 S HA -0.028 4.441 4.470 -0.001 0.000 0.217 177 S C 0.906 175.525 174.600 0.031 0.000 0.966 177 S CA 0.049 58.248 58.200 -0.002 0.000 0.914 177 S CB -0.231 62.908 63.200 -0.101 0.000 0.776 177 S HN 0.314 nan 8.310 nan 0.000 0.523 178 T N 3.499 118.098 114.554 0.075 0.000 2.902 178 T HA 0.090 4.439 4.350 -0.001 0.000 0.301 178 T C -1.645 173.076 174.700 0.034 0.000 1.012 178 T CA -1.492 60.646 62.100 0.064 0.000 1.151 178 T CB 0.693 69.635 68.868 0.123 0.000 0.946 178 T HN 0.019 nan 8.240 nan 0.000 0.542 179 P HA -0.115 nan 4.420 nan 0.000 0.217 179 P C 1.173 178.459 177.300 -0.023 0.000 1.151 179 P CA 1.213 64.306 63.100 -0.010 0.000 0.849 179 P CB -0.003 31.684 31.700 -0.023 0.000 0.787 180 A N -1.199 121.599 122.820 -0.037 0.000 2.125 180 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 180 A C 1.840 179.383 177.584 -0.068 0.000 1.156 180 A CA 1.128 53.126 52.037 -0.065 0.000 0.671 180 A CB -1.251 17.688 19.000 -0.103 0.000 0.794 180 A HN 0.197 nan 8.150 nan 0.000 0.459 181 L N -0.501 120.707 121.223 -0.025 0.000 2.769 181 L HA 0.190 4.529 4.340 -0.001 0.000 0.240 181 L C 0.529 177.393 176.870 -0.010 0.000 1.163 181 L CA -0.315 54.514 54.840 -0.019 0.000 0.962 181 L CB 0.017 42.152 42.059 0.127 0.000 1.258 181 L HN 0.359 nan 8.230 nan 0.000 0.513 182 E N 1.423 121.616 120.200 -0.012 0.000 2.480 182 E HA 0.104 4.454 4.350 -0.001 0.000 0.258 182 E C 1.124 177.708 176.600 -0.026 0.000 0.984 182 E CA 0.727 57.125 56.400 -0.002 0.000 0.930 182 E CB 0.488 30.184 29.700 -0.007 0.000 0.936 182 E HN 0.329 nan 8.360 nan 0.000 0.466 183 A N 2.812 125.630 122.820 -0.004 0.000 2.945 183 A HA -0.236 4.084 4.320 -0.001 0.000 0.263 183 A C 1.152 178.695 177.584 -0.068 0.000 1.293 183 A CA 1.088 53.115 52.037 -0.016 0.000 0.944 183 A CB -2.047 16.941 19.000 -0.020 0.000 1.093 183 A HN 0.477 nan 8.150 nan 0.000 0.786 184 V N -1.659 118.165 119.914 -0.150 0.000 2.346 184 V HA 0.066 4.185 4.120 -0.001 0.000 0.244 184 V C 1.269 177.118 176.094 -0.408 0.000 1.037 184 V CA 1.902 63.984 62.300 -0.363 0.000 1.029 184 V CB -0.420 31.025 31.823 -0.629 0.000 0.663 184 V HN 0.527 nan 8.190 nan 0.000 0.454 185 F N 0.791 120.762 119.950 0.035 0.000 2.397 185 F HA 0.463 4.990 4.527 -0.001 0.000 0.331 185 F C 1.019 176.852 175.800 0.055 0.000 1.090 185 F CA -0.934 57.095 58.000 0.049 0.000 1.065 185 F CB 0.662 39.697 39.000 0.059 0.000 1.184 185 F HN -0.011 nan 8.300 nan 0.000 0.499 186 T N -2.139 112.575 114.554 0.267 0.000 2.788 186 T HA 0.116 4.465 4.350 -0.001 0.000 0.287 186 T C 0.800 175.621 174.700 0.202 0.000 1.007 186 T CA -0.729 61.482 62.100 0.184 0.000 1.005 186 T CB 0.772 69.737 68.868 0.161 0.000 1.012 186 T HN 0.507 nan 8.240 nan 0.000 0.530 187 D N -0.023 120.491 120.400 0.189 0.000 2.144 187 D HA -0.080 4.560 4.640 -0.001 0.000 0.199 187 D C 1.891 178.421 176.300 0.383 0.000 0.984 187 D CA 0.751 54.905 54.000 0.257 0.000 0.834 187 D CB -0.221 40.677 40.800 0.164 0.000 0.955 187 D HN 0.400 nan 8.370 nan 0.000 0.465 188 L N 1.203 122.640 121.223 0.357 0.000 2.093 188 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 188 L C 1.997 178.900 176.870 0.055 0.000 1.085 188 L CA 1.610 56.545 54.840 0.159 0.000 0.755 188 L CB -0.224 41.908 42.059 0.122 0.000 0.904 188 L HN -0.078 nan 8.230 nan 0.000 0.435 189 E N -0.562 119.707 120.200 0.115 0.000 2.072 189 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 189 E C 2.254 178.856 176.600 0.003 0.000 0.985 189 E CA 1.512 57.959 56.400 0.078 0.000 0.801 189 E CB -0.158 29.648 29.700 0.176 0.000 0.750 189 E HN 0.519 nan 8.360 nan 0.000 0.452 190 I N 0.687 121.289 120.570 0.053 0.000 2.179 190 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 190 I C 2.402 178.525 176.117 0.011 0.000 1.088 190 I CA 0.576 61.891 61.300 0.025 0.000 1.357 190 I CB -0.128 37.926 38.000 0.090 0.000 1.051 190 I HN 0.146 nan 8.210 nan 0.000 0.409 191 L N 1.104 122.331 121.223 0.007 0.000 2.042 191 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 191 L C 2.543 179.443 176.870 0.050 0.000 1.076 191 L CA 2.218 57.033 54.840 -0.042 0.000 0.749 191 L CB -0.784 41.136 42.059 -0.232 0.000 0.893 191 L HN 0.209 nan 8.230 nan 0.000 0.432 192 A N -0.533 122.290 122.820 0.006 0.000 1.877 192 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 192 A C 2.455 180.107 177.584 0.113 0.000 1.186 192 A CA 1.973 54.048 52.037 0.063 0.000 0.620 192 A CB -1.245 17.769 19.000 0.022 0.000 0.822 192 A HN 0.590 nan 8.150 nan 0.000 0.443 193 A N -0.251 122.587 122.820 0.030 0.000 1.902 193 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 193 A C 2.134 179.745 177.584 0.046 0.000 1.181 193 A CA 1.543 53.577 52.037 -0.006 0.000 0.623 193 A CB -0.566 18.372 19.000 -0.104 0.000 0.818 193 A HN 0.505 nan 8.150 nan 0.000 0.443 194 I N -2.126 118.502 120.570 0.097 0.000 2.286 194 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 194 I C 2.334 178.591 176.117 0.234 0.000 1.104 194 I CA 1.338 62.729 61.300 0.152 0.000 1.397 194 I CB -0.331 37.768 38.000 0.166 0.000 1.072 194 I HN 0.423 nan 8.210 nan 0.000 0.417 195 F N 1.972 122.024 119.950 0.170 0.000 2.134 195 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 195 F C 2.466 178.335 175.800 0.115 0.000 1.097 195 F CA 1.388 59.510 58.000 0.204 0.000 1.264 195 F CB -0.343 38.818 39.000 0.268 0.000 1.001 195 F HN -0.002 nan 8.300 nan 0.000 0.479 196 A N -0.503 122.369 122.820 0.086 0.000 1.902 196 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 196 A C 2.364 179.922 177.584 -0.044 0.000 1.181 196 A CA 2.073 54.096 52.037 -0.022 0.000 0.623 196 A CB -1.287 17.746 19.000 0.056 0.000 0.818 196 A HN 0.436 nan 8.150 nan 0.000 0.443 197 S N -0.071 115.611 115.700 -0.029 0.000 2.368 197 S HA -0.063 4.407 4.470 -0.001 0.000 0.225 197 S C 2.288 176.920 174.600 0.053 0.000 1.030 197 S CA 1.216 59.384 58.200 -0.054 0.000 0.999 197 S CB -0.481 62.669 63.200 -0.083 0.000 0.844 197 S HN 0.811 nan 8.310 nan 0.000 0.459 198 A N 1.740 124.547 122.820 -0.021 0.000 1.933 198 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 198 A C 2.088 179.662 177.584 -0.016 0.000 1.175 198 A CA 1.502 53.518 52.037 -0.036 0.000 0.628 198 A CB -0.690 18.283 19.000 -0.045 0.000 0.814 198 A HN 0.690 nan 8.150 nan 0.000 0.444 199 I N -3.148 117.319 120.570 -0.172 0.000 3.883 199 I HA 0.046 4.216 4.170 -0.001 0.000 0.326 199 I C 1.936 177.986 176.117 -0.111 0.000 1.283 199 I CA 0.758 61.945 61.300 -0.188 0.000 1.161 199 I CB -0.522 37.198 38.000 -0.467 0.000 1.012 199 I HN 0.483 nan 8.210 nan 0.000 0.421 200 H N 0.611 119.625 119.070 -0.093 0.000 2.489 200 H HA -0.117 4.439 4.556 -0.001 0.000 0.295 200 H C 0.099 175.303 175.328 -0.207 0.000 1.082 200 H CA 1.510 57.522 56.048 -0.062 0.000 1.295 200 H CB -0.215 29.539 29.762 -0.013 0.000 1.380 200 H HN 0.406 nan 8.280 nan 0.000 0.548 201 D N 0.946 120.821 120.400 -0.875 0.000 2.563 201 D HA 0.124 4.763 4.640 -0.001 0.000 0.237 201 D C -0.154 175.610 176.300 -0.892 0.000 1.282 201 D CA -0.288 53.025 54.000 -1.146 0.000 0.816 201 D CB 0.830 41.384 40.800 -0.410 0.000 1.066 201 D HN 0.120 nan 8.370 nan 0.000 0.501 202 V N 1.366 120.769 119.914 -0.852 0.000 2.673 202 V HA 0.013 4.133 4.120 -0.001 0.000 0.303 202 V C 0.706 176.567 176.094 -0.389 0.000 1.046 202 V CA 0.722 62.365 62.300 -1.094 0.000 1.126 202 V CB 0.864 32.246 31.823 -0.734 0.000 0.934 202 V HN 0.351 nan 8.190 nan 0.000 0.487 203 D N 2.977 123.194 120.400 -0.306 0.000 2.945 203 D HA -0.217 4.422 4.640 -0.001 0.000 0.225 203 D C 0.138 176.439 176.300 0.002 0.000 1.158 203 D CA 1.217 55.261 54.000 0.073 0.000 0.805 203 D CB -1.549 39.368 40.800 0.196 0.000 1.098 203 D HN 0.870 nan 8.370 nan 0.000 0.426 204 H N 0.055 119.014 119.070 -0.186 0.000 2.929 204 H HA 0.145 4.701 4.556 -0.000 0.000 0.317 204 H C -1.500 173.570 175.328 -0.430 0.000 1.031 204 H CA -0.390 55.597 56.048 -0.102 0.000 1.466 204 H CB 1.271 31.006 29.762 -0.044 0.000 1.482 204 H HN 0.130 nan 8.280 nan 0.000 0.561 205 P HA 0.080 nan 4.420 nan 0.000 0.249 205 P C 0.626 177.991 177.300 0.109 0.000 1.229 205 P CA 1.076 64.145 63.100 -0.052 0.000 0.788 205 P CB 0.504 32.213 31.700 0.014 0.000 1.072 206 G N -0.161 108.848 108.800 0.348 0.000 2.136 206 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.242 206 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.242 206 G C 0.006 174.979 174.900 0.121 0.000 0.989 206 G CA 0.092 45.336 45.100 0.241 0.000 0.682 206 G HN 0.555 nan 8.290 nan 0.000 0.522 207 V N -2.098 117.862 119.914 0.078 0.000 2.962 207 V HA 0.953 5.073 4.120 -0.001 0.000 0.313 207 V C 0.546 176.646 176.094 0.010 0.000 1.099 207 V CA -0.168 62.063 62.300 -0.116 0.000 0.971 207 V CB 1.566 33.114 31.823 -0.458 0.000 1.028 207 V HN 1.399 nan 8.190 nan 0.000 0.430 208 S N 1.823 117.516 115.700 -0.011 0.000 2.624 208 S HA 0.273 4.742 4.470 -0.001 0.000 0.263 208 S C 0.801 175.428 174.600 0.046 0.000 1.287 208 S CA -0.094 58.116 58.200 0.017 0.000 0.990 208 S CB 0.529 63.705 63.200 -0.041 0.000 0.950 208 S HN 0.809 nan 8.310 nan 0.000 0.561 209 N N 0.760 119.468 118.700 0.013 0.000 2.104 209 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 209 N C 1.722 177.250 175.510 0.030 0.000 1.024 209 N CA 1.553 54.607 53.050 0.007 0.000 0.853 209 N CB -0.734 37.752 38.487 -0.002 0.000 1.008 209 N HN 0.752 nan 8.380 nan 0.000 0.424 210 Q N 0.066 119.887 119.800 0.035 0.000 2.119 210 Q HA -0.015 4.324 4.340 -0.001 0.000 0.201 210 Q C 1.830 177.859 176.000 0.048 0.000 0.972 210 Q CA 1.038 56.857 55.803 0.027 0.000 0.847 210 Q CB -0.540 28.207 28.738 0.014 0.000 0.903 210 Q HN 0.400 nan 8.270 nan 0.000 0.433 211 F N -0.170 119.748 119.950 -0.054 0.000 2.102 211 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 211 F C 1.528 177.306 175.800 -0.036 0.000 1.105 211 F CA 1.325 59.298 58.000 -0.045 0.000 1.239 211 F CB -0.142 38.830 39.000 -0.047 0.000 0.991 211 F HN 0.091 nan 8.300 nan 0.000 0.474 212 L N -0.080 121.236 121.223 0.155 0.000 2.046 212 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 212 L C 2.456 179.288 176.870 -0.063 0.000 1.077 212 L CA 1.424 56.291 54.840 0.044 0.000 0.747 212 L CB -0.685 41.408 42.059 0.057 0.000 0.896 212 L HN 0.211 nan 8.230 nan 0.000 0.432 213 I N -0.130 120.412 120.570 -0.047 0.000 2.202 213 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 213 I C 2.070 178.128 176.117 -0.099 0.000 1.091 213 I CA 1.086 62.353 61.300 -0.055 0.000 1.368 213 I CB -0.356 37.628 38.000 -0.028 0.000 1.058 213 I HN 0.319 nan 8.210 nan 0.000 0.410 214 N N 0.274 118.890 118.700 -0.139 0.000 2.381 214 N HA -0.109 4.630 4.740 -0.001 0.000 0.182 214 N C 1.594 176.965 175.510 -0.232 0.000 1.025 214 N CA 1.730 54.679 53.050 -0.168 0.000 0.888 214 N CB -0.435 37.949 38.487 -0.172 0.000 0.965 214 N HN 0.451 nan 8.380 nan 0.000 0.438 215 T N -2.300 112.053 114.554 -0.335 0.000 3.163 215 T HA 0.141 4.491 4.350 -0.001 0.000 0.252 215 T C 0.189 174.779 174.700 -0.183 0.000 1.056 215 T CA -0.479 61.422 62.100 -0.332 0.000 0.947 215 T CB -0.157 68.368 68.868 -0.572 0.000 1.016 215 T HN 0.014 nan 8.240 nan 0.000 0.554 216 N N 2.354 120.973 118.700 -0.135 0.000 2.727 216 N HA -0.161 4.578 4.740 -0.001 0.000 0.249 216 N C 0.095 175.563 175.510 -0.071 0.000 1.048 216 N CA 1.076 54.075 53.050 -0.085 0.000 0.714 216 N CB -1.726 36.718 38.487 -0.071 0.000 0.959 216 N HN 0.907 nan 8.380 nan 0.000 0.544 217 S N -0.826 114.831 115.700 -0.071 0.000 2.584 217 S HA 0.179 4.649 4.470 -0.001 0.000 0.270 217 S C 1.380 175.956 174.600 -0.040 0.000 1.346 217 S CA -0.488 57.686 58.200 -0.043 0.000 1.018 217 S CB 1.611 64.799 63.200 -0.020 0.000 0.899 217 S HN 0.097 nan 8.310 nan 0.000 0.542 218 E N 0.931 121.107 120.200 -0.039 0.000 2.118 218 E HA -0.081 4.268 4.350 -0.001 0.000 0.195 218 E C 1.845 178.402 176.600 -0.071 0.000 0.992 218 E CA 0.979 57.347 56.400 -0.054 0.000 0.804 218 E CB -0.520 29.151 29.700 -0.049 0.000 0.741 218 E HN 0.706 nan 8.360 nan 0.000 0.458 219 L N 0.192 121.378 121.223 -0.063 0.000 2.056 219 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 219 L C 2.431 179.324 176.870 0.038 0.000 1.078 219 L CA 1.160 55.978 54.840 -0.036 0.000 0.749 219 L CB -0.408 41.606 42.059 -0.074 0.000 0.901 219 L HN 0.072 nan 8.230 nan 0.000 0.433 220 A N -0.317 122.509 122.820 0.010 0.000 1.930 220 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 220 A C 2.215 179.800 177.584 0.001 0.000 1.175 220 A CA 1.193 53.243 52.037 0.022 0.000 0.627 220 A CB -0.534 18.461 19.000 -0.007 0.000 0.815 220 A HN 0.353 nan 8.150 nan 0.000 0.443 221 L N -1.740 119.462 121.223 -0.036 0.000 2.056 221 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 221 L C 2.721 179.535 176.870 -0.094 0.000 1.078 221 L CA 1.616 56.424 54.840 -0.054 0.000 0.749 221 L CB -0.327 41.697 42.059 -0.059 0.000 0.901 221 L HN 0.494 nan 8.230 nan 0.000 0.433 222 M N -0.908 118.594 119.600 -0.164 0.000 2.117 222 M HA -0.225 4.255 4.480 -0.001 0.000 0.262 222 M C 1.308 177.358 176.300 -0.417 0.000 1.065 222 M CA 1.985 57.073 55.300 -0.353 0.000 1.114 222 M CB -0.246 32.023 32.600 -0.552 0.000 1.361 222 M HN 0.103 nan 8.290 nan 0.000 0.408 223 Y N 0.506 120.793 120.300 -0.023 0.000 2.524 223 Y HA 0.332 4.881 4.550 -0.001 0.000 0.266 223 Y C 0.324 176.216 175.900 -0.013 0.000 1.180 223 Y CA -0.659 57.433 58.100 -0.014 0.000 1.244 223 Y CB -0.520 37.929 38.460 -0.019 0.000 1.125 223 Y HN 0.315 nan 8.280 nan 0.000 0.524 224 N N 1.393 120.139 118.700 0.077 0.000 2.725 224 N HA -0.242 4.497 4.740 -0.001 0.000 0.251 224 N C -0.609 174.933 175.510 0.052 0.000 1.031 224 N CA 1.370 54.449 53.050 0.048 0.000 0.720 224 N CB -1.101 37.410 38.487 0.042 0.000 0.930 224 N HN 0.476 nan 8.380 nan 0.000 0.543 225 D N -2.210 118.222 120.400 0.054 0.000 3.070 225 D HA -0.181 4.459 4.640 -0.001 0.000 0.220 225 D C 0.021 176.341 176.300 0.034 0.000 1.176 225 D CA 1.737 55.758 54.000 0.035 0.000 0.924 225 D CB -1.290 39.519 40.800 0.015 0.000 1.124 225 D HN 0.573 nan 8.370 nan 0.000 0.411 226 S N -0.412 115.319 115.700 0.051 0.000 2.498 226 S HA 0.412 4.882 4.470 -0.001 0.000 0.324 226 S C 0.242 174.844 174.600 0.003 0.000 1.071 226 S CA 0.195 58.414 58.200 0.032 0.000 1.113 226 S CB 0.923 64.148 63.200 0.042 0.000 0.976 226 S HN 0.186 nan 8.310 nan 0.000 0.462 227 S N 3.009 118.700 115.700 -0.016 0.000 3.477 227 S HA -0.136 4.333 4.470 -0.001 0.000 0.371 227 S C 1.307 175.823 174.600 -0.139 0.000 0.965 227 S CA 0.546 58.714 58.200 -0.054 0.000 1.239 227 S CB -1.911 61.262 63.200 -0.045 0.000 0.918 227 S HN 0.695 nan 8.310 nan 0.000 0.498 228 V N 0.711 120.563 119.914 -0.103 0.000 2.233 228 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 228 V C 2.263 178.186 176.094 -0.285 0.000 1.050 228 V CA 2.498 64.722 62.300 -0.126 0.000 1.010 228 V CB -0.478 31.336 31.823 -0.017 0.000 0.637 228 V HN 0.693 nan 8.190 nan 0.000 0.444 229 L N -0.553 120.504 121.223 -0.276 0.000 2.046 229 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 229 L C 2.610 179.036 176.870 -0.739 0.000 1.077 229 L CA 1.519 56.058 54.840 -0.501 0.000 0.747 229 L CB -0.532 41.267 42.059 -0.434 0.000 0.896 229 L HN 0.338 nan 8.230 nan 0.000 0.432 230 E N -0.193 119.794 120.200 -0.355 0.000 2.106 230 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 230 E C 1.980 178.453 176.600 -0.211 0.000 0.984 230 E CA 0.771 57.081 56.400 -0.149 0.000 0.806 230 E CB -0.176 29.529 29.700 0.009 0.000 0.750 230 E HN 0.349 nan 8.360 nan 0.000 0.458 231 N N -0.030 118.445 118.700 -0.375 0.000 2.120 231 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 231 N C 1.783 177.033 175.510 -0.432 0.000 1.024 231 N CA 1.194 53.950 53.050 -0.489 0.000 0.852 231 N CB -0.239 37.648 38.487 -1.000 0.000 1.003 231 N HN 0.252 nan 8.380 nan 0.000 0.424 232 H N 0.889 119.589 119.070 -0.617 0.000 2.353 232 H HA -0.055 4.500 4.556 -0.001 0.000 0.300 232 H C 1.793 177.044 175.328 -0.129 0.000 1.090 232 H CA 1.731 57.627 56.048 -0.253 0.000 1.327 232 H CB -0.124 29.507 29.762 -0.218 0.000 1.383 232 H HN 0.294 nan 8.280 nan 0.000 0.508 233 H N -0.128 118.829 119.070 -0.189 0.000 2.353 233 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 233 H C 2.628 177.840 175.328 -0.194 0.000 1.090 233 H CA 1.427 57.335 56.048 -0.234 0.000 1.327 233 H CB -0.555 29.121 29.762 -0.144 0.000 1.383 233 H HN 0.348 nan 8.280 nan 0.000 0.508 234 L N 0.137 121.367 121.223 0.012 0.000 2.017 234 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 234 L C 2.875 179.836 176.870 0.153 0.000 1.073 234 L CA 1.058 55.929 54.840 0.051 0.000 0.745 234 L CB -0.531 41.635 42.059 0.178 0.000 0.894 234 L HN 0.222 nan 8.230 nan 0.000 0.432 235 A N -0.514 122.386 122.820 0.134 0.000 1.908 235 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 235 A C 2.312 179.960 177.584 0.107 0.000 1.181 235 A CA 2.064 54.214 52.037 0.188 0.000 0.627 235 A CB -0.872 18.258 19.000 0.216 0.000 0.818 235 A HN 0.218 nan 8.150 nan 0.000 0.445 236 V N -0.269 119.603 119.914 -0.071 0.000 2.323 236 V HA -0.128 3.992 4.120 -0.001 0.000 0.244 236 V C 2.848 178.903 176.094 -0.065 0.000 1.041 236 V CA 1.854 64.082 62.300 -0.120 0.000 1.025 236 V CB -1.472 30.183 31.823 -0.278 0.000 0.656 236 V HN 0.610 nan 8.190 nan 0.000 0.451 237 G N -0.643 108.103 108.800 -0.091 0.000 2.440 237 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 237 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 237 G C 1.451 176.432 174.900 0.135 0.000 1.154 237 G CA 0.951 46.007 45.100 -0.073 0.000 0.767 237 G HN 0.442 nan 8.290 nan 0.000 0.552 238 F N 0.915 121.001 119.950 0.228 0.000 2.187 238 F HA 0.149 4.676 4.527 -0.000 0.000 0.295 238 F C 2.482 178.383 175.800 0.168 0.000 1.091 238 F CA 1.240 59.384 58.000 0.239 0.000 1.308 238 F CB -0.298 38.805 39.000 0.170 0.000 1.030 238 F HN 0.067 nan 8.300 nan 0.000 0.487 239 K N 1.054 121.628 120.400 0.291 0.000 2.103 239 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 239 K C 1.785 178.470 176.600 0.142 0.000 1.048 239 K CA 1.456 57.847 56.287 0.173 0.000 0.930 239 K CB -0.706 31.858 32.500 0.108 0.000 0.716 239 K HN 0.291 nan 8.250 nan 0.000 0.444 240 L N 0.418 121.725 121.223 0.140 0.000 2.275 240 L HA -0.093 4.247 4.340 -0.001 0.000 0.215 240 L C 2.005 179.053 176.870 0.296 0.000 1.119 240 L CA 0.606 55.522 54.840 0.126 0.000 0.790 240 L CB -0.361 41.682 42.059 -0.025 0.000 0.919 240 L HN 0.169 nan 8.230 nan 0.000 0.443 241 L N -0.672 120.749 121.223 0.330 0.000 2.265 241 L HA -0.205 4.134 4.340 -0.001 0.000 0.215 241 L C 2.224 179.161 176.870 0.112 0.000 1.117 241 L CA 1.024 55.961 54.840 0.162 0.000 0.782 241 L CB -0.380 41.734 42.059 0.092 0.000 0.914 241 L HN 0.376 nan 8.230 nan 0.000 0.441 242 Q N -0.701 119.171 119.800 0.120 0.000 2.425 242 Q HA 0.030 4.370 4.340 -0.001 0.000 0.204 242 Q C 0.222 176.263 176.000 0.069 0.000 0.933 242 Q CA -0.007 55.844 55.803 0.081 0.000 0.939 242 Q CB 0.322 29.107 28.738 0.078 0.000 1.044 242 Q HN 0.389 nan 8.270 nan 0.000 0.513 243 E N 1.605 121.853 120.200 0.081 0.000 2.392 243 E HA 0.009 4.358 4.350 -0.001 0.000 0.256 243 E C -0.382 176.251 176.600 0.055 0.000 1.145 243 E CA -0.030 56.408 56.400 0.064 0.000 0.929 243 E CB 0.470 30.208 29.700 0.064 0.000 0.998 243 E HN 0.155 nan 8.360 nan 0.000 0.442 244 E N 1.509 121.734 120.200 0.042 0.000 2.558 244 E HA -0.171 4.179 4.350 -0.001 0.000 0.255 244 E C 0.017 176.635 176.600 0.031 0.000 0.968 244 E CA 0.229 56.648 56.400 0.032 0.000 0.939 244 E CB 0.021 29.736 29.700 0.025 0.000 0.921 244 E HN 0.402 nan 8.360 nan 0.000 0.477 245 N N 2.919 121.633 118.700 0.023 0.000 2.721 245 N HA -0.227 4.513 4.740 -0.001 0.000 0.249 245 N C -0.730 174.794 175.510 0.024 0.000 1.072 245 N CA 0.895 53.954 53.050 0.015 0.000 0.710 245 N CB -1.412 37.080 38.487 0.009 0.000 0.993 245 N HN 0.454 nan 8.380 nan 0.000 0.547 246 C N -1.153 118.172 119.300 0.041 0.000 3.336 246 C HA 0.252 4.711 4.460 -0.001 0.000 0.291 246 C C 0.585 175.556 174.990 -0.031 0.000 1.363 246 C CA -0.574 58.499 59.018 0.091 0.000 1.737 246 C CB -0.446 27.414 27.740 0.200 0.000 2.274 246 C HN 0.506 nan 8.230 nan 0.000 0.663 247 D N 2.047 122.407 120.400 -0.068 0.000 2.470 247 D HA 0.127 4.766 4.640 -0.001 0.000 0.226 247 D C 1.280 177.433 176.300 -0.246 0.000 1.196 247 D CA -0.155 53.758 54.000 -0.146 0.000 0.979 247 D CB -0.026 40.746 40.800 -0.045 0.000 1.059 247 D HN 0.601 nan 8.370 nan 0.000 0.515 248 I N -0.763 119.491 120.570 -0.527 0.000 3.001 248 I HA -0.021 4.148 4.170 -0.001 0.000 0.268 248 I C 0.440 176.229 176.117 -0.547 0.000 1.267 248 I CA 0.630 61.584 61.300 -0.577 0.000 1.472 248 I CB -0.282 37.260 38.000 -0.763 0.000 1.089 248 I HN 0.015 nan 8.210 nan 0.000 0.468 249 F N 2.162 122.015 119.950 -0.162 0.000 2.641 249 F HA 0.191 4.718 4.527 -0.001 0.000 0.302 249 F C 2.316 178.076 175.800 -0.067 0.000 1.098 249 F CA -0.516 57.401 58.000 -0.139 0.000 1.318 249 F CB -0.714 38.158 39.000 -0.212 0.000 1.035 249 F HN 0.223 nan 8.300 nan 0.000 0.551 250 Q N -0.069 119.764 119.800 0.056 0.000 2.234 250 Q HA -0.198 4.142 4.340 -0.001 0.000 0.206 250 Q C 0.710 176.749 176.000 0.065 0.000 0.980 250 Q CA 1.741 57.573 55.803 0.049 0.000 0.869 250 Q CB -0.385 28.363 28.738 0.016 0.000 0.912 250 Q HN 0.256 nan 8.270 nan 0.000 0.436 251 N N -0.061 118.693 118.700 0.090 0.000 2.230 251 N HA 0.171 4.910 4.740 -0.001 0.000 0.202 251 N C -0.590 174.996 175.510 0.127 0.000 1.119 251 N CA -0.032 53.076 53.050 0.097 0.000 0.851 251 N CB 0.412 38.956 38.487 0.096 0.000 0.990 251 N HN 0.129 nan 8.380 nan 0.000 0.497 252 L N 1.120 122.427 121.223 0.140 0.000 2.436 252 L HA 0.139 4.479 4.340 -0.001 0.000 0.265 252 L C 1.408 178.322 176.870 0.072 0.000 1.168 252 L CA -0.021 54.898 54.840 0.132 0.000 0.815 252 L CB 0.523 42.626 42.059 0.074 0.000 1.109 252 L HN 0.096 nan 8.230 nan 0.000 0.462 253 T N -1.322 113.269 114.554 0.062 0.000 2.813 253 T HA 0.158 4.508 4.350 -0.001 0.000 0.297 253 T C 1.124 175.826 174.700 0.004 0.000 1.036 253 T CA -0.469 61.650 62.100 0.031 0.000 1.044 253 T CB 0.481 69.367 68.868 0.029 0.000 0.993 253 T HN 0.543 nan 8.240 nan 0.000 0.535 254 K N 0.396 120.793 120.400 -0.006 0.000 2.063 254 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 254 K C 2.377 178.953 176.600 -0.039 0.000 1.048 254 K CA 1.684 57.957 56.287 -0.024 0.000 0.928 254 K CB -0.205 32.282 32.500 -0.021 0.000 0.713 254 K HN 0.687 nan 8.250 nan 0.000 0.442 255 K N 1.406 121.788 120.400 -0.029 0.000 2.032 255 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 255 K C 2.128 178.699 176.600 -0.048 0.000 1.048 255 K CA 1.615 57.880 56.287 -0.037 0.000 0.927 255 K CB 0.069 32.556 32.500 -0.021 0.000 0.712 255 K HN 0.159 nan 8.250 nan 0.000 0.441 256 Q N -0.100 119.680 119.800 -0.033 0.000 2.084 256 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 256 Q C 2.230 178.151 176.000 -0.132 0.000 0.978 256 Q CA 1.540 57.313 55.803 -0.050 0.000 0.844 256 Q CB -0.012 28.731 28.738 0.008 0.000 0.898 256 Q HN 0.279 nan 8.270 nan 0.000 0.426 257 R N 0.415 120.836 120.500 -0.131 0.000 2.081 257 R HA -0.180 4.160 4.340 -0.001 0.000 0.235 257 R C 2.348 178.534 176.300 -0.189 0.000 1.131 257 R CA 1.519 57.502 56.100 -0.195 0.000 0.960 257 R CB -0.188 30.038 30.300 -0.124 0.000 0.856 257 R HN 0.315 nan 8.270 nan 0.000 0.436 258 Q N 0.116 119.835 119.800 -0.135 0.000 2.050 258 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 258 Q C 2.133 178.054 176.000 -0.131 0.000 0.980 258 Q CA 1.940 57.666 55.803 -0.129 0.000 0.840 258 Q CB -0.071 28.608 28.738 -0.100 0.000 0.898 258 Q HN 0.220 nan 8.270 nan 0.000 0.424 259 S N 0.129 115.756 115.700 -0.123 0.000 2.356 259 S HA -0.152 4.318 4.470 -0.001 0.000 0.223 259 S C 1.939 176.481 174.600 -0.098 0.000 1.032 259 S CA 1.193 59.325 58.200 -0.114 0.000 1.005 259 S CB -0.370 62.777 63.200 -0.088 0.000 0.867 259 S HN 0.507 nan 8.310 nan 0.000 0.449 260 L N 1.508 122.639 121.223 -0.154 0.000 2.046 260 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 260 L C 2.612 179.426 176.870 -0.093 0.000 1.077 260 L CA 1.957 56.684 54.840 -0.190 0.000 0.747 260 L CB -0.453 41.339 42.059 -0.446 0.000 0.896 260 L HN 0.319 nan 8.230 nan 0.000 0.432 261 R N 0.075 120.501 120.500 -0.123 0.000 2.083 261 R HA -0.263 4.076 4.340 -0.001 0.000 0.237 261 R C 2.459 178.783 176.300 0.039 0.000 1.137 261 R CA 2.170 58.235 56.100 -0.058 0.000 0.951 261 R CB -0.311 29.816 30.300 -0.288 0.000 0.851 261 R HN 0.361 nan 8.270 nan 0.000 0.434 262 K N 0.103 120.494 120.400 -0.014 0.000 2.057 262 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 262 K C 2.148 178.830 176.600 0.137 0.000 1.049 262 K CA 1.889 58.196 56.287 0.034 0.000 0.931 262 K CB -0.058 32.420 32.500 -0.037 0.000 0.714 262 K HN 0.224 nan 8.250 nan 0.000 0.440 263 M N 0.322 120.012 119.600 0.150 0.000 2.117 263 M HA -0.165 4.315 4.480 -0.001 0.000 0.262 263 M C 2.169 178.573 176.300 0.172 0.000 1.065 263 M CA 1.295 56.720 55.300 0.209 0.000 1.114 263 M CB -0.161 32.546 32.600 0.178 0.000 1.361 263 M HN 0.011 nan 8.290 nan 0.000 0.408 264 V N 0.757 120.792 119.914 0.202 0.000 2.343 264 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 264 V C 2.203 178.443 176.094 0.243 0.000 1.051 264 V CA 1.710 64.160 62.300 0.250 0.000 1.036 264 V CB -0.536 31.526 31.823 0.398 0.000 0.654 264 V HN 0.412 nan 8.190 nan 0.000 0.451 265 I N 0.033 120.775 120.570 0.288 0.000 2.179 265 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 265 I C 2.301 178.508 176.117 0.150 0.000 1.088 265 I CA 1.651 63.092 61.300 0.235 0.000 1.357 265 I CB -0.506 37.613 38.000 0.199 0.000 1.051 265 I HN 0.300 nan 8.210 nan 0.000 0.409 266 D N 0.869 121.354 120.400 0.141 0.000 2.149 266 D HA -0.155 4.485 4.640 -0.001 0.000 0.198 266 D C 2.222 178.563 176.300 0.069 0.000 0.990 266 D CA 1.418 55.480 54.000 0.104 0.000 0.839 266 D CB -0.164 40.712 40.800 0.127 0.000 0.948 266 D HN 0.357 nan 8.370 nan 0.000 0.460 267 I N 0.145 120.760 120.570 0.075 0.000 2.233 267 I HA -0.192 3.978 4.170 -0.001 0.000 0.243 267 I C 2.363 178.513 176.117 0.056 0.000 1.093 267 I CA 0.539 61.864 61.300 0.043 0.000 1.380 267 I CB -0.063 37.957 38.000 0.034 0.000 1.067 267 I HN -0.124 nan 8.210 nan 0.000 0.413 268 V N 1.014 120.979 119.914 0.086 0.000 2.427 268 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 268 V C 2.337 178.495 176.094 0.106 0.000 1.051 268 V CA 1.444 63.811 62.300 0.112 0.000 1.048 268 V CB -0.466 31.429 31.823 0.120 0.000 0.666 268 V HN 0.367 nan 8.190 nan 0.000 0.456 269 L N 0.325 121.596 121.223 0.079 0.000 2.131 269 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 269 L C 2.545 179.438 176.870 0.038 0.000 1.092 269 L CA 1.331 56.203 54.840 0.053 0.000 0.759 269 L CB -0.653 41.432 42.059 0.043 0.000 0.903 269 L HN 0.363 nan 8.230 nan 0.000 0.435 270 A N -0.259 122.576 122.820 0.025 0.000 2.209 270 A HA -0.121 4.199 4.320 -0.001 0.000 0.212 270 A C 2.241 179.804 177.584 -0.035 0.000 1.158 270 A CA 1.516 53.538 52.037 -0.024 0.000 0.742 270 A CB -0.728 18.247 19.000 -0.043 0.000 0.790 270 A HN 0.517 nan 8.150 nan 0.000 0.472 271 T N -2.571 112.023 114.554 0.066 0.000 3.088 271 T HA -0.008 4.342 4.350 -0.001 0.000 0.259 271 T C 0.603 175.409 174.700 0.177 0.000 1.122 271 T CA 0.379 62.578 62.100 0.165 0.000 1.095 271 T CB -0.389 68.632 68.868 0.254 0.000 0.930 271 T HN 0.322 nan 8.240 nan 0.000 0.508 272 D N 1.357 121.823 120.400 0.110 0.000 2.434 272 D HA 0.013 4.653 4.640 -0.001 0.000 0.252 272 D C 1.172 177.534 176.300 0.103 0.000 1.185 272 D CA -0.230 53.831 54.000 0.101 0.000 0.886 272 D CB 0.737 41.569 40.800 0.055 0.000 1.148 272 D HN -0.008 nan 8.370 nan 0.000 0.483 273 M N 2.649 122.338 119.600 0.148 0.000 2.446 273 M HA -0.146 4.334 4.480 -0.001 0.000 0.263 273 M C 2.014 178.405 176.300 0.151 0.000 1.066 273 M CA 0.712 56.121 55.300 0.181 0.000 1.087 273 M CB -1.189 31.518 32.600 0.177 0.000 1.406 273 M HN 0.518 nan 8.290 nan 0.000 0.459 274 S N -0.054 115.706 115.700 0.099 0.000 2.469 274 S HA -0.104 4.366 4.470 -0.001 0.000 0.238 274 S C 1.600 176.238 174.600 0.064 0.000 0.998 274 S CA 0.809 59.055 58.200 0.077 0.000 0.957 274 S CB -0.289 62.942 63.200 0.051 0.000 0.764 274 S HN 0.533 nan 8.310 nan 0.000 0.514 275 K N -0.336 120.092 120.400 0.047 0.000 2.374 275 K HA 0.146 4.466 4.320 -0.001 0.000 0.196 275 K C 1.590 178.174 176.600 -0.026 0.000 1.023 275 K CA 0.393 56.679 56.287 -0.001 0.000 1.103 275 K CB -0.097 32.383 32.500 -0.033 0.000 0.848 275 K HN 0.527 nan 8.250 nan 0.000 0.528 276 H N 1.698 120.734 119.070 -0.056 0.000 2.289 276 H HA -0.103 4.452 4.556 -0.001 0.000 0.296 276 H C 1.927 177.272 175.328 0.027 0.000 1.091 276 H CA 1.898 57.930 56.048 -0.026 0.000 1.274 276 H CB 0.162 30.019 29.762 0.159 0.000 1.364 276 H HN -0.058 nan 8.280 nan 0.000 0.490 277 M N 0.268 119.791 119.600 -0.128 0.000 2.117 277 M HA -0.130 4.349 4.480 -0.001 0.000 0.262 277 M C 1.948 178.166 176.300 -0.138 0.000 1.065 277 M CA 1.448 56.648 55.300 -0.167 0.000 1.114 277 M CB -1.052 31.545 32.600 -0.004 0.000 1.361 277 M HN 0.363 nan 8.290 nan 0.000 0.408 278 N N 0.113 118.761 118.700 -0.086 0.000 2.216 278 N HA -0.085 4.654 4.740 -0.001 0.000 0.183 278 N C 1.514 176.975 175.510 -0.082 0.000 1.017 278 N CA 0.621 53.632 53.050 -0.064 0.000 0.861 278 N CB -0.139 38.326 38.487 -0.037 0.000 0.986 278 N HN 0.074 nan 8.380 nan 0.000 0.428 279 L N 0.176 121.329 121.223 -0.117 0.000 2.046 279 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 279 L C 1.835 178.650 176.870 -0.092 0.000 1.077 279 L CA 1.163 55.938 54.840 -0.109 0.000 0.747 279 L CB -0.664 41.295 42.059 -0.167 0.000 0.896 279 L HN 0.214 nan 8.230 nan 0.000 0.432 280 L N -0.658 120.469 121.223 -0.160 0.000 2.056 280 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 280 L C 2.486 179.314 176.870 -0.070 0.000 1.078 280 L CA 1.980 56.745 54.840 -0.125 0.000 0.749 280 L CB -1.086 40.824 42.059 -0.248 0.000 0.901 280 L HN 0.222 nan 8.230 nan 0.000 0.433 281 A N -0.705 122.071 122.820 -0.074 0.000 1.908 281 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 281 A C 1.998 179.563 177.584 -0.030 0.000 1.181 281 A CA 2.002 54.014 52.037 -0.041 0.000 0.627 281 A CB -0.855 18.123 19.000 -0.035 0.000 0.818 281 A HN 0.521 nan 8.150 nan 0.000 0.445 282 D N -0.713 119.667 120.400 -0.034 0.000 2.178 282 D HA -0.088 4.552 4.640 -0.001 0.000 0.202 282 D C 1.795 178.084 176.300 -0.019 0.000 0.974 282 D CA 0.969 54.954 54.000 -0.025 0.000 0.841 282 D CB -0.304 40.480 40.800 -0.026 0.000 0.953 282 D HN 0.347 nan 8.370 nan 0.000 0.478 283 L N 1.121 122.337 121.223 -0.013 0.000 2.056 283 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 283 L C 1.868 178.729 176.870 -0.016 0.000 1.078 283 L CA 1.715 56.555 54.840 0.001 0.000 0.749 283 L CB -0.211 41.868 42.059 0.034 0.000 0.901 283 L HN -0.161 nan 8.230 nan 0.000 0.433 284 K N -1.331 119.060 120.400 -0.015 0.000 2.057 284 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 284 K C 1.911 178.497 176.600 -0.023 0.000 1.049 284 K CA 1.826 58.102 56.287 -0.018 0.000 0.931 284 K CB -0.391 32.103 32.500 -0.010 0.000 0.714 284 K HN 0.354 nan 8.250 nan 0.000 0.440 285 T N 1.691 116.232 114.554 -0.022 0.000 2.746 285 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 285 T C 1.730 176.412 174.700 -0.029 0.000 1.039 285 T CA 1.486 63.573 62.100 -0.022 0.000 1.142 285 T CB -0.106 68.750 68.868 -0.019 0.000 0.866 285 T HN 0.284 nan 8.240 nan 0.000 0.444 286 M N 0.748 120.328 119.600 -0.033 0.000 2.132 286 M HA -0.071 4.408 4.480 -0.001 0.000 0.263 286 M C 2.091 178.356 176.300 -0.057 0.000 1.065 286 M CA 1.406 56.680 55.300 -0.043 0.000 1.122 286 M CB -0.231 32.343 32.600 -0.043 0.000 1.365 286 M HN 0.045 nan 8.290 nan 0.000 0.411 287 V N 0.702 120.579 119.914 -0.061 0.000 2.407 287 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 287 V C 2.279 178.337 176.094 -0.059 0.000 1.055 287 V CA 2.184 64.440 62.300 -0.073 0.000 1.049 287 V CB -0.829 30.952 31.823 -0.070 0.000 0.662 287 V HN 0.537 nan 8.190 nan 0.000 0.455 288 E N 0.760 120.933 120.200 -0.045 0.000 2.204 288 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 288 E C 1.832 178.409 176.600 -0.038 0.000 0.989 288 E CA 1.456 57.833 56.400 -0.039 0.000 0.824 288 E CB -0.168 29.515 29.700 -0.029 0.000 0.756 288 E HN 0.734 nan 8.360 nan 0.000 0.477 289 T N -2.597 111.933 114.554 -0.040 0.000 3.174 289 T HA 0.257 4.606 4.350 -0.001 0.000 0.269 289 T C 0.463 175.137 174.700 -0.045 0.000 1.017 289 T CA -0.601 61.477 62.100 -0.037 0.000 0.899 289 T CB -0.091 68.758 68.868 -0.031 0.000 1.077 289 T HN -0.076 nan 8.240 nan 0.000 0.552 290 K N 2.173 122.540 120.400 -0.054 0.000 2.489 290 K HA 0.093 4.413 4.320 -0.001 0.000 0.278 290 K C -0.351 176.215 176.600 -0.058 0.000 1.000 290 K CA 0.371 56.619 56.287 -0.065 0.000 1.012 290 K CB 0.358 32.812 32.500 -0.077 0.000 0.903 290 K HN 0.243 nan 8.250 nan 0.000 0.485 291 K N 3.351 123.715 120.400 -0.060 0.000 2.324 291 K HA 0.312 4.631 4.320 -0.001 0.000 0.253 291 K C -0.643 175.921 176.600 -0.061 0.000 0.932 291 K CA -0.890 55.365 56.287 -0.053 0.000 0.799 291 K CB 1.927 34.398 32.500 -0.047 0.000 1.154 291 K HN 0.475 nan 8.250 nan 0.000 0.425 298 L N 2.239 123.394 121.223 -0.113 0.000 2.461 298 L HA 0.395 4.734 4.340 -0.001 0.000 0.272 298 L C -0.294 176.497 176.870 -0.132 0.000 1.197 298 L CA -0.225 54.538 54.840 -0.129 0.000 0.836 298 L CB 1.195 43.157 42.059 -0.162 0.000 1.105 298 L HN 0.722 nan 8.230 nan 0.000 0.477 299 L N 5.268 126.423 121.223 -0.112 0.000 2.318 299 L HA 0.477 4.816 4.340 -0.001 0.000 0.277 299 L C -0.961 175.850 176.870 -0.098 0.000 1.008 299 L CA 0.010 54.791 54.840 -0.099 0.000 0.846 299 L CB 0.876 42.892 42.059 -0.072 0.000 1.220 299 L HN 0.323 nan 8.230 nan 0.000 0.423 300 L N 5.217 126.370 121.223 -0.116 0.000 2.349 300 L HA 0.492 4.832 4.340 -0.001 0.000 0.278 300 L C 0.414 177.246 176.870 -0.064 0.000 0.996 300 L CA -0.416 54.369 54.840 -0.091 0.000 0.825 300 L CB 1.836 43.823 42.059 -0.121 0.000 1.243 300 L HN 0.586 nan 8.230 nan 0.000 0.412 301 D N 2.014 122.396 120.400 -0.031 0.000 2.431 301 D HA -0.033 4.607 4.640 -0.001 0.000 0.227 301 D C 0.197 176.510 176.300 0.021 0.000 1.030 301 D CA 0.313 54.307 54.000 -0.010 0.000 0.897 301 D CB 0.548 41.342 40.800 -0.011 0.000 1.058 301 D HN 0.707 nan 8.370 nan 0.000 0.500 302 N N -1.449 117.270 118.700 0.031 0.000 2.443 302 N HA 0.094 4.834 4.740 -0.001 0.000 0.293 302 N C 0.547 176.122 175.510 0.108 0.000 1.159 302 N CA -0.836 52.257 53.050 0.071 0.000 0.904 302 N CB 0.694 39.216 38.487 0.058 0.000 1.214 302 N HN -0.195 nan 8.380 nan 0.000 0.513 303 Y N 1.123 121.442 120.300 0.031 0.000 2.151 303 Y HA -0.228 4.322 4.550 -0.001 0.000 0.284 303 Y C 2.417 178.345 175.900 0.047 0.000 1.166 303 Y CA 1.954 60.080 58.100 0.044 0.000 1.163 303 Y CB -0.554 37.927 38.460 0.034 0.000 0.974 303 Y HN 0.721 nan 8.280 nan 0.000 0.511 304 S N -0.246 115.451 115.700 -0.005 0.000 2.359 304 S HA -0.211 4.259 4.470 -0.001 0.000 0.224 304 S C 1.694 176.230 174.600 -0.107 0.000 1.035 304 S CA 1.840 59.990 58.200 -0.084 0.000 1.018 304 S CB -0.438 62.764 63.200 0.004 0.000 0.876 304 S HN 0.603 nan 8.310 nan 0.000 0.448 305 D N 0.493 120.862 120.400 -0.050 0.000 2.123 305 D HA -0.003 4.636 4.640 -0.001 0.000 0.200 305 D C 2.316 178.610 176.300 -0.009 0.000 0.976 305 D CA 0.886 54.868 54.000 -0.030 0.000 0.831 305 D CB -0.239 40.550 40.800 -0.019 0.000 0.974 305 D HN 0.397 nan 8.370 nan 0.000 0.469 306 R N 0.126 120.627 120.500 0.002 0.000 2.070 306 R HA -0.070 4.270 4.340 -0.001 0.000 0.233 306 R C 2.273 178.616 176.300 0.071 0.000 1.137 306 R CA 0.668 56.849 56.100 0.136 0.000 0.945 306 R CB -0.422 29.982 30.300 0.173 0.000 0.845 306 R HN 0.114 nan 8.270 nan 0.000 0.430 307 I N 1.614 122.051 120.570 -0.222 0.000 2.286 307 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 307 I C 2.065 178.098 176.117 -0.141 0.000 1.115 307 I CA 1.556 62.674 61.300 -0.304 0.000 1.392 307 I CB -0.228 37.305 38.000 -0.777 0.000 1.065 307 I HN 0.163 nan 8.210 nan 0.000 0.418 308 Q N -0.707 119.029 119.800 -0.106 0.000 2.096 308 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 308 Q C 2.289 178.312 176.000 0.037 0.000 0.982 308 Q CA 2.124 57.905 55.803 -0.037 0.000 0.850 308 Q CB -0.195 28.525 28.738 -0.029 0.000 0.901 308 Q HN 0.421 nan 8.270 nan 0.000 0.422 309 V N 0.907 120.880 119.914 0.099 0.000 2.343 309 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 309 V C 2.149 178.358 176.094 0.191 0.000 1.051 309 V CA 1.498 63.933 62.300 0.224 0.000 1.036 309 V CB -0.465 31.558 31.823 0.332 0.000 0.654 309 V HN 0.356 nan 8.190 nan 0.000 0.451 310 L N -0.661 120.587 121.223 0.042 0.000 2.093 310 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 310 L C 2.674 179.504 176.870 -0.067 0.000 1.085 310 L CA 1.555 56.329 54.840 -0.109 0.000 0.755 310 L CB -0.588 41.348 42.059 -0.206 0.000 0.904 310 L HN 0.375 nan 8.230 nan 0.000 0.435 311 Q N -0.248 119.531 119.800 -0.036 0.000 2.050 311 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 311 Q C 2.070 178.062 176.000 -0.014 0.000 0.980 311 Q CA 1.462 57.246 55.803 -0.030 0.000 0.840 311 Q CB -0.147 28.569 28.738 -0.036 0.000 0.898 311 Q HN 0.483 nan 8.270 nan 0.000 0.424 312 N N 0.373 119.084 118.700 0.019 0.000 2.223 312 N HA -0.146 4.594 4.740 -0.001 0.000 0.185 312 N C 1.710 177.115 175.510 -0.175 0.000 1.016 312 N CA 0.971 54.042 53.050 0.034 0.000 0.863 312 N CB -0.113 38.461 38.487 0.146 0.000 0.983 312 N HN 0.291 nan 8.380 nan 0.000 0.429 313 M N 0.662 120.124 119.600 -0.230 0.000 2.067 313 M HA -0.130 4.349 4.480 -0.001 0.000 0.260 313 M C 1.799 177.860 176.300 -0.398 0.000 1.069 313 M CA 1.404 56.365 55.300 -0.565 0.000 1.117 313 M CB 0.038 32.470 32.600 -0.279 0.000 1.334 313 M HN -0.146 nan 8.290 nan 0.000 0.407 314 V N -0.224 119.562 119.914 -0.212 0.000 2.427 314 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 314 V C 2.332 178.345 176.094 -0.135 0.000 1.051 314 V CA 2.200 64.396 62.300 -0.174 0.000 1.048 314 V CB -1.235 30.508 31.823 -0.134 0.000 0.666 314 V HN 0.608 nan 8.190 nan 0.000 0.456 315 H N -0.468 118.490 119.070 -0.186 0.000 2.353 315 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 315 H C 2.241 177.473 175.328 -0.161 0.000 1.090 315 H CA 2.185 58.162 56.048 -0.118 0.000 1.327 315 H CB -0.541 29.185 29.762 -0.060 0.000 1.383 315 H HN 0.405 nan 8.280 nan 0.000 0.508 316 C N 0.298 119.356 119.300 -0.404 0.000 2.429 316 C HA -0.011 4.449 4.460 -0.001 0.000 0.277 316 C C 3.108 178.027 174.990 -0.119 0.000 1.262 316 C CA 1.012 59.656 59.018 -0.624 0.000 1.733 316 C CB -1.336 25.573 27.740 -1.385 0.000 2.010 316 C HN 0.786 nan 8.230 nan 0.000 0.483 317 A N 0.221 122.966 122.820 -0.126 0.000 1.902 317 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 317 A C 1.893 179.438 177.584 -0.065 0.000 1.181 317 A CA 2.280 54.309 52.037 -0.014 0.000 0.623 317 A CB -0.680 18.254 19.000 -0.110 0.000 0.818 317 A HN 0.548 nan 8.150 nan 0.000 0.443 318 D N -0.374 119.968 120.400 -0.098 0.000 2.178 318 D HA -0.053 4.586 4.640 -0.001 0.000 0.201 318 D C 1.170 177.519 176.300 0.081 0.000 0.980 318 D CA 0.883 54.890 54.000 0.011 0.000 0.842 318 D CB -0.101 40.729 40.800 0.051 0.000 0.948 318 D HN 0.400 nan 8.370 nan 0.000 0.472 319 L N 0.286 121.521 121.223 0.019 0.000 2.848 319 L HA 0.165 4.504 4.340 -0.001 0.000 0.240 319 L C 1.436 178.429 176.870 0.205 0.000 1.232 319 L CA -0.060 54.829 54.840 0.083 0.000 1.031 319 L CB 0.281 42.288 42.059 -0.087 0.000 1.338 319 L HN -0.027 nan 8.230 nan 0.000 0.509 320 S N -3.110 112.682 115.700 0.154 0.000 2.548 320 S HA -0.007 4.463 4.470 -0.001 0.000 0.215 320 S C 1.250 175.769 174.600 -0.135 0.000 0.976 320 S CA -0.066 58.204 58.200 0.118 0.000 0.908 320 S CB -0.288 63.032 63.200 0.199 0.000 0.781 320 S HN 0.501 nan 8.310 nan 0.000 0.519 321 N N 3.090 121.695 118.700 -0.158 0.000 2.037 321 N HA -0.088 4.652 4.740 -0.001 0.000 0.196 321 N C -1.326 173.991 175.510 -0.323 0.000 1.034 321 N CA 1.656 54.613 53.050 -0.154 0.000 0.861 321 N CB -1.009 37.485 38.487 0.012 0.000 1.039 321 N HN 0.431 nan 8.380 nan 0.000 0.427 322 P HA -0.058 nan 4.420 nan 0.000 0.234 322 P C 0.926 177.855 177.300 -0.618 0.000 1.167 322 P CA 1.134 63.481 63.100 -1.255 0.000 0.763 322 P CB -0.045 31.200 31.700 -0.759 0.000 0.835 323 T N -5.053 109.256 114.554 -0.408 0.000 3.107 323 T HA 0.140 4.490 4.350 -0.001 0.000 0.249 323 T C 0.839 175.547 174.700 0.013 0.000 1.096 323 T CA -0.051 61.884 62.100 -0.275 0.000 1.012 323 T CB -0.265 68.270 68.868 -0.556 0.000 0.977 323 T HN -0.152 nan 8.240 nan 0.000 0.527 324 K N 2.171 122.553 120.400 -0.030 0.000 2.087 324 K HA 0.446 4.766 4.320 -0.001 0.000 0.255 324 K C -2.775 173.880 176.600 0.092 0.000 0.988 324 K CA -2.748 53.553 56.287 0.024 0.000 0.915 324 K CB 0.431 32.924 32.500 -0.012 0.000 1.043 324 K HN 0.041 nan 8.250 nan 0.000 0.457 325 P HA -0.114 nan 4.420 nan 0.000 0.264 325 P C 0.925 178.275 177.300 0.082 0.000 1.173 325 P CA 0.039 63.184 63.100 0.075 0.000 0.761 325 P CB 0.367 32.109 31.700 0.070 0.000 0.794 326 L N 3.583 124.813 121.223 0.011 0.000 2.081 326 L HA -0.250 4.090 4.340 -0.001 0.000 0.212 326 L C 2.260 179.070 176.870 -0.100 0.000 1.080 326 L CA 1.900 56.700 54.840 -0.067 0.000 0.754 326 L CB -1.140 40.714 42.059 -0.342 0.000 0.893 326 L HN 0.452 nan 8.230 nan 0.000 0.433 327 Q N -0.550 119.190 119.800 -0.100 0.000 2.170 327 Q HA -0.205 4.134 4.340 -0.001 0.000 0.203 327 Q C 2.083 178.040 176.000 -0.072 0.000 0.976 327 Q CA 2.104 57.836 55.803 -0.119 0.000 0.858 327 Q CB -0.761 27.910 28.738 -0.112 0.000 0.907 327 Q HN 0.609 nan 8.270 nan 0.000 0.433 328 L N -0.443 120.810 121.223 0.050 0.000 2.068 328 L HA -0.098 4.241 4.340 -0.001 0.000 0.204 328 L C 2.667 179.688 176.870 0.252 0.000 1.076 328 L CA 1.133 56.059 54.840 0.142 0.000 0.753 328 L CB -0.832 41.380 42.059 0.255 0.000 0.910 328 L HN 0.095 nan 8.230 nan 0.000 0.439 329 Y N 1.660 122.078 120.300 0.197 0.000 2.114 329 Y HA -0.287 4.263 4.550 -0.001 0.000 0.282 329 Y C 2.717 178.757 175.900 0.233 0.000 1.165 329 Y CA 1.534 59.813 58.100 0.300 0.000 1.148 329 Y CB -0.509 38.083 38.460 0.221 0.000 0.972 329 Y HN 0.043 nan 8.280 nan 0.000 0.504 330 R N -0.187 120.327 120.500 0.022 0.000 2.105 330 R HA -0.201 4.138 4.340 -0.001 0.000 0.239 330 R C 2.302 178.547 176.300 -0.091 0.000 1.135 330 R CA 1.781 57.820 56.100 -0.101 0.000 0.967 330 R CB -0.321 29.861 30.300 -0.197 0.000 0.861 330 R HN 0.556 nan 8.270 nan 0.000 0.442 331 Q N -0.821 118.857 119.800 -0.203 0.000 2.119 331 Q HA -0.175 4.165 4.340 -0.001 0.000 0.201 331 Q C 1.825 177.675 176.000 -0.251 0.000 0.972 331 Q CA 1.458 57.003 55.803 -0.430 0.000 0.847 331 Q CB -0.104 28.042 28.738 -0.987 0.000 0.903 331 Q HN 0.475 nan 8.270 nan 0.000 0.433 332 W N 0.417 121.784 121.300 0.112 0.000 2.363 332 W HA -0.150 4.510 4.660 -0.000 0.000 0.296 332 W C 2.385 178.984 176.519 0.132 0.000 1.212 332 W CA 1.018 58.501 57.345 0.230 0.000 1.260 332 W CB -0.174 29.496 29.460 0.350 0.000 1.131 332 W HN 0.085 nan 8.180 nan 0.000 0.530 333 T N -0.018 114.695 114.554 0.264 0.000 2.737 333 T HA -0.194 4.155 4.350 -0.001 0.000 0.265 333 T C 1.088 175.756 174.700 -0.053 0.000 1.038 333 T CA 1.715 63.840 62.100 0.041 0.000 1.144 333 T CB -0.537 68.318 68.868 -0.022 0.000 0.866 333 T HN 0.018 nan 8.240 nan 0.000 0.434 334 D N 0.988 121.364 120.400 -0.041 0.000 2.133 334 D HA -0.070 4.569 4.640 -0.001 0.000 0.195 334 D C 2.384 178.630 176.300 -0.089 0.000 0.997 334 D CA 1.081 55.033 54.000 -0.079 0.000 0.840 334 D CB -0.210 40.529 40.800 -0.102 0.000 0.947 334 D HN 0.336 nan 8.370 nan 0.000 0.452 335 R N -0.250 120.236 120.500 -0.022 0.000 2.062 335 R HA -0.033 4.307 4.340 -0.001 0.000 0.229 335 R C 2.337 178.631 176.300 -0.010 0.000 1.128 335 R CA 0.442 56.568 56.100 0.042 0.000 0.960 335 R CB -0.317 30.090 30.300 0.179 0.000 0.855 335 R HN 0.120 nan 8.270 nan 0.000 0.432 336 I N 0.615 121.120 120.570 -0.109 0.000 2.286 336 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 336 I C 1.846 177.531 176.117 -0.720 0.000 1.115 336 I CA 1.496 62.437 61.300 -0.598 0.000 1.392 336 I CB 0.014 37.424 38.000 -0.983 0.000 1.065 336 I HN 0.119 nan 8.210 nan 0.000 0.418 337 M N -0.390 118.859 119.600 -0.585 0.000 2.132 337 M HA -0.158 4.321 4.480 -0.001 0.000 0.263 337 M C 2.233 178.091 176.300 -0.736 0.000 1.065 337 M CA 1.461 56.290 55.300 -0.785 0.000 1.122 337 M CB -1.479 30.702 32.600 -0.699 0.000 1.365 337 M HN 0.250 nan 8.290 nan 0.000 0.411 338 E N 0.808 120.809 120.200 -0.333 0.000 2.051 338 E HA -0.212 4.138 4.350 -0.001 0.000 0.192 338 E C 1.908 178.494 176.600 -0.023 0.000 0.991 338 E CA 1.883 58.225 56.400 -0.095 0.000 0.799 338 E CB -0.196 29.492 29.700 -0.021 0.000 0.748 338 E HN 0.557 nan 8.360 nan 0.000 0.449 339 E N -1.341 118.840 120.200 -0.031 0.000 2.051 339 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 339 E C 1.748 178.462 176.600 0.191 0.000 0.991 339 E CA 1.152 57.603 56.400 0.086 0.000 0.799 339 E CB -0.209 29.560 29.700 0.114 0.000 0.748 339 E HN 0.281 nan 8.360 nan 0.000 0.449 340 F N 0.002 119.850 119.950 -0.171 0.000 2.134 340 F HA -0.145 4.381 4.527 -0.000 0.000 0.299 340 F C 2.063 177.870 175.800 0.011 0.000 1.097 340 F CA 0.771 58.688 58.000 -0.138 0.000 1.264 340 F CB -0.798 38.061 39.000 -0.235 0.000 1.001 340 F HN 0.116 nan 8.300 nan 0.000 0.479 341 F N 0.347 120.374 119.950 0.129 0.000 2.171 341 F HA -0.116 4.411 4.527 -0.001 0.000 0.300 341 F C 2.411 178.212 175.800 0.002 0.000 1.090 341 F CA 0.843 58.861 58.000 0.031 0.000 1.293 341 F CB -1.291 37.705 39.000 -0.005 0.000 1.013 341 F HN -0.052 nan 8.300 nan 0.000 0.486 342 R N -0.110 120.505 120.500 0.191 0.000 2.092 342 R HA -0.182 4.158 4.340 -0.001 0.000 0.231 342 R C 2.183 178.492 176.300 0.015 0.000 1.119 342 R CA 1.286 57.439 56.100 0.088 0.000 0.970 342 R CB -0.503 29.838 30.300 0.069 0.000 0.864 342 R HN 0.386 nan 8.270 nan 0.000 0.440 343 Q N 0.080 119.866 119.800 -0.024 0.000 2.079 343 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 343 Q C 2.013 177.980 176.000 -0.056 0.000 0.974 343 Q CA 1.739 57.436 55.803 -0.178 0.000 0.840 343 Q CB -0.198 28.387 28.738 -0.255 0.000 0.898 343 Q HN 0.401 nan 8.270 nan 0.000 0.430 344 G N 0.498 109.320 108.800 0.036 0.000 2.432 344 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.219 344 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.219 344 G C 0.918 175.856 174.900 0.062 0.000 1.135 344 G CA 1.031 46.172 45.100 0.069 0.000 0.767 344 G HN 0.377 nan 8.290 nan 0.000 0.550 345 D N 0.422 120.852 120.400 0.050 0.000 2.117 345 D HA -0.032 4.608 4.640 -0.001 0.000 0.198 345 D C 2.712 179.051 176.300 0.066 0.000 0.982 345 D CA 0.573 54.600 54.000 0.045 0.000 0.828 345 D CB -0.186 40.636 40.800 0.036 0.000 0.967 345 D HN 0.263 nan 8.370 nan 0.000 0.464 346 R N 0.562 121.104 120.500 0.069 0.000 2.092 346 R HA -0.048 4.292 4.340 -0.001 0.000 0.231 346 R C 2.197 178.620 176.300 0.205 0.000 1.119 346 R CA 0.892 57.067 56.100 0.126 0.000 0.970 346 R CB -0.077 30.283 30.300 0.101 0.000 0.864 346 R HN 0.300 nan 8.270 nan 0.000 0.440 347 E N 0.219 120.554 120.200 0.225 0.000 2.077 347 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 347 E C 2.081 178.750 176.600 0.114 0.000 0.989 347 E CA 0.848 57.375 56.400 0.211 0.000 0.800 347 E CB -0.042 29.774 29.700 0.193 0.000 0.746 347 E HN 0.200 nan 8.360 nan 0.000 0.452 348 R N 1.140 121.696 120.500 0.093 0.000 2.096 348 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 348 R C 1.847 178.184 176.300 0.062 0.000 1.127 348 R CA 1.459 57.600 56.100 0.069 0.000 0.968 348 R CB 0.048 30.389 30.300 0.068 0.000 0.861 348 R HN 0.156 nan 8.270 nan 0.000 0.440 349 E N -0.291 119.951 120.200 0.069 0.000 2.153 349 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 349 E C 1.756 178.387 176.600 0.052 0.000 0.988 349 E CA 0.985 57.420 56.400 0.059 0.000 0.811 349 E CB 0.124 29.863 29.700 0.065 0.000 0.746 349 E HN 0.290 nan 8.360 nan 0.000 0.466 350 R N -0.716 119.820 120.500 0.060 0.000 2.310 350 R HA 0.090 4.430 4.340 -0.001 0.000 0.202 350 R C 1.035 177.348 176.300 0.021 0.000 0.933 350 R CA 0.478 56.600 56.100 0.037 0.000 1.054 350 R CB 0.552 30.871 30.300 0.031 0.000 0.985 350 R HN 0.211 nan 8.270 nan 0.000 0.489 351 G N 1.246 110.063 108.800 0.028 0.000 2.155 351 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.257 351 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.257 351 G C 0.185 175.094 174.900 0.015 0.000 0.983 351 G CA 0.279 45.391 45.100 0.020 0.000 0.676 351 G HN 0.184 nan 8.290 nan 0.000 0.528 352 M N 0.023 119.635 119.600 0.021 0.000 2.227 352 M HA 0.401 4.881 4.480 -0.001 0.000 0.316 352 M C 0.748 177.064 176.300 0.027 0.000 1.144 352 M CA -0.363 54.945 55.300 0.014 0.000 1.121 352 M CB 0.637 33.242 32.600 0.009 0.000 1.440 352 M HN 0.265 nan 8.290 nan 0.000 0.473 353 E N 1.261 121.472 120.200 0.019 0.000 2.392 353 E HA 0.185 4.535 4.350 -0.001 0.000 0.264 353 E C -1.183 175.440 176.600 0.039 0.000 1.024 353 E CA -0.250 56.165 56.400 0.025 0.000 0.903 353 E CB 0.616 30.325 29.700 0.016 0.000 0.963 353 E HN 0.419 nan 8.360 nan 0.000 0.432 354 I N 3.385 123.981 120.570 0.043 0.000 2.441 354 I HA 0.029 4.198 4.170 -0.001 0.000 0.287 354 I C 0.501 176.642 176.117 0.040 0.000 1.049 354 I CA -0.261 61.071 61.300 0.052 0.000 1.381 354 I CB 1.307 39.340 38.000 0.055 0.000 1.409 354 I HN 0.443 nan 8.210 nan 0.000 0.523 355 S N 7.028 122.747 115.700 0.031 0.000 2.584 355 S HA 0.165 4.635 4.470 -0.001 0.000 0.270 355 S C -2.184 172.417 174.600 0.001 0.000 1.346 355 S CA -0.826 57.373 58.200 -0.001 0.000 1.018 355 S CB 0.101 63.275 63.200 -0.044 0.000 0.899 355 S HN 0.416 nan 8.310 nan 0.000 0.542 356 P HA 0.096 nan 4.420 nan 0.000 0.262 356 P C 0.210 177.538 177.300 0.048 0.000 1.182 356 P CA 0.553 63.667 63.100 0.023 0.000 0.761 356 P CB -0.024 31.683 31.700 0.013 0.000 0.795 357 M N -0.156 119.511 119.600 0.112 0.000 2.908 357 M HA -0.249 4.230 4.480 -0.001 0.000 0.191 357 M C 0.132 176.609 176.300 0.295 0.000 0.619 357 M CA 0.645 56.064 55.300 0.198 0.000 0.709 357 M CB -2.667 30.058 32.600 0.209 0.000 2.554 357 M HN 0.339 nan 8.290 nan 0.000 0.356 358 C N -0.120 119.313 119.300 0.222 0.000 3.038 358 C HA 0.204 4.664 4.460 -0.001 0.000 0.279 358 C C 0.909 176.079 174.990 0.301 0.000 1.276 358 C CA -0.223 58.961 59.018 0.276 0.000 1.697 358 C CB -0.324 27.455 27.740 0.065 0.000 2.032 358 C HN 0.441 nan 8.230 nan 0.000 0.636 359 D N 1.648 122.163 120.400 0.192 0.000 2.396 359 D HA 0.096 4.736 4.640 -0.001 0.000 0.225 359 D C 1.294 177.429 176.300 -0.275 0.000 1.121 359 D CA -0.022 53.973 54.000 -0.008 0.000 0.853 359 D CB 0.756 41.573 40.800 0.028 0.000 1.043 359 D HN 0.477 nan 8.370 nan 0.000 0.500 360 K N 3.253 123.184 120.400 -0.782 0.000 2.280 360 K HA -0.150 4.170 4.320 -0.001 0.000 0.202 360 K C 0.638 176.810 176.600 -0.712 0.000 1.047 360 K CA 0.991 56.442 56.287 -1.393 0.000 0.942 360 K CB -0.034 31.621 32.500 -1.408 0.000 0.739 360 K HN 0.418 nan 8.250 nan 0.000 0.457 361 H N 0.563 119.477 119.070 -0.260 0.000 2.551 361 H HA 0.170 4.725 4.556 -0.001 0.000 0.266 361 H C 0.067 175.346 175.328 -0.081 0.000 0.964 361 H CA 0.331 56.296 56.048 -0.139 0.000 1.180 361 H CB 0.329 30.035 29.762 -0.093 0.000 1.408 361 H HN 0.252 nan 8.280 nan 0.000 0.563 362 N N 0.678 119.389 118.700 0.019 0.000 2.703 362 N HA 0.366 5.105 4.740 -0.001 0.000 0.283 362 N C -0.927 174.616 175.510 0.055 0.000 1.851 362 N CA 0.000 53.075 53.050 0.042 0.000 0.826 362 N CB 1.569 40.088 38.487 0.052 0.000 1.239 362 N HN 0.111 nan 8.380 nan 0.000 0.495 363 A N -0.057 122.799 122.820 0.061 0.000 2.356 363 A HA 0.808 5.128 4.320 -0.001 0.000 0.323 363 A C -0.224 177.433 177.584 0.121 0.000 1.119 363 A CA -0.522 51.602 52.037 0.145 0.000 0.790 363 A CB 1.166 20.346 19.000 0.299 0.000 1.273 363 A HN 0.083 nan 8.150 nan 0.000 0.452 364 S N 1.316 117.089 115.700 0.122 0.000 2.259 364 S HA 0.239 4.709 4.470 -0.001 0.000 0.181 364 S C 0.851 175.503 174.600 0.087 0.000 1.589 364 S CA -0.486 57.770 58.200 0.093 0.000 1.234 364 S CB 0.914 64.159 63.200 0.075 0.000 1.119 364 S HN 0.532 nan 8.310 nan 0.000 0.458 365 V N 2.274 122.245 119.914 0.096 0.000 2.332 365 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 365 V C 2.123 178.229 176.094 0.020 0.000 1.055 365 V CA 1.975 64.307 62.300 0.054 0.000 1.038 365 V CB -0.412 31.458 31.823 0.079 0.000 0.651 365 V HN 0.562 nan 8.190 nan 0.000 0.450 366 E N 0.082 120.336 120.200 0.089 0.000 2.046 366 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 366 E C 2.232 178.876 176.600 0.073 0.000 0.982 366 E CA 0.984 57.469 56.400 0.142 0.000 0.800 366 E CB -0.282 29.533 29.700 0.191 0.000 0.756 366 E HN 0.512 nan 8.360 nan 0.000 0.449 367 K N 0.276 120.719 120.400 0.072 0.000 2.063 367 K HA -0.063 4.257 4.320 -0.001 0.000 0.208 367 K C 2.286 178.934 176.600 0.080 0.000 1.048 367 K CA 1.410 57.743 56.287 0.077 0.000 0.928 367 K CB -0.116 32.429 32.500 0.074 0.000 0.713 367 K HN -0.042 nan 8.250 nan 0.000 0.442 368 S N 0.779 116.512 115.700 0.056 0.000 2.383 368 S HA -0.115 4.354 4.470 -0.001 0.000 0.227 368 S C 1.845 176.486 174.600 0.067 0.000 1.026 368 S CA 0.955 59.191 58.200 0.059 0.000 0.981 368 S CB -0.075 63.139 63.200 0.023 0.000 0.818 368 S HN 0.254 nan 8.310 nan 0.000 0.472 369 Q N 0.732 120.510 119.800 -0.036 0.000 2.079 369 Q HA 0.015 4.355 4.340 -0.001 0.000 0.200 369 Q C 2.435 178.506 176.000 0.118 0.000 0.974 369 Q CA 0.910 56.694 55.803 -0.032 0.000 0.840 369 Q CB -0.776 27.615 28.738 -0.580 0.000 0.898 369 Q HN 0.423 nan 8.270 nan 0.000 0.430 370 V N 0.367 120.335 119.914 0.091 0.000 2.343 370 V HA -0.201 3.919 4.120 -0.001 0.000 0.247 370 V C 2.309 178.494 176.094 0.153 0.000 1.051 370 V CA 1.987 64.368 62.300 0.134 0.000 1.036 370 V CB -1.203 30.694 31.823 0.122 0.000 0.654 370 V HN 0.433 nan 8.190 nan 0.000 0.451 371 G N -0.877 108.046 108.800 0.206 0.000 2.422 371 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.218 371 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.218 371 G C 1.534 176.671 174.900 0.395 0.000 1.146 371 G CA 0.927 46.226 45.100 0.332 0.000 0.769 371 G HN 0.471 nan 8.290 nan 0.000 0.547 372 F N 1.510 121.550 119.950 0.149 0.000 2.134 372 F HA 0.018 4.545 4.527 -0.001 0.000 0.299 372 F C 2.379 178.251 175.800 0.120 0.000 1.097 372 F CA 0.907 58.978 58.000 0.118 0.000 1.264 372 F CB -0.303 38.728 39.000 0.052 0.000 1.001 372 F HN 0.121 nan 8.300 nan 0.000 0.479 373 I N 0.082 120.644 120.570 -0.012 0.000 2.163 373 I HA -0.274 3.896 4.170 -0.001 0.000 0.240 373 I C 2.095 178.198 176.117 -0.024 0.000 1.081 373 I CA 1.531 62.767 61.300 -0.106 0.000 1.353 373 I CB -0.607 37.409 38.000 0.026 0.000 1.054 373 I HN 0.013 nan 8.210 nan 0.000 0.407 374 D N 0.168 120.553 120.400 -0.024 0.000 2.123 374 D HA -0.204 4.435 4.640 -0.001 0.000 0.196 374 D C 1.956 178.125 176.300 -0.218 0.000 0.992 374 D CA 1.822 55.717 54.000 -0.174 0.000 0.833 374 D CB -0.233 40.371 40.800 -0.326 0.000 0.954 374 D HN 0.418 nan 8.370 nan 0.000 0.455 375 Y N -0.840 119.503 120.300 0.072 0.000 2.509 375 Y HA 0.274 4.824 4.550 -0.001 0.000 0.270 375 Y C 2.030 177.996 175.900 0.111 0.000 1.103 375 Y CA 0.128 58.286 58.100 0.097 0.000 1.278 375 Y CB 0.635 39.160 38.460 0.108 0.000 1.087 375 Y HN -0.074 nan 8.280 nan 0.000 0.542 376 I N -2.723 117.942 120.570 0.158 0.000 3.746 376 I HA -0.061 4.109 4.170 -0.001 0.000 0.262 376 I C 1.669 177.760 176.117 -0.043 0.000 1.153 376 I CA 0.218 61.540 61.300 0.036 0.000 1.395 376 I CB -0.167 37.779 38.000 -0.091 0.000 1.589 376 I HN -0.245 nan 8.210 nan 0.000 0.441 377 V N 1.215 120.985 119.914 -0.240 0.000 2.307 377 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 377 V C 2.459 178.620 176.094 0.112 0.000 1.045 377 V CA 2.067 64.275 62.300 -0.154 0.000 1.024 377 V CB -0.920 30.639 31.823 -0.440 0.000 0.651 377 V HN 0.471 nan 8.190 nan 0.000 0.449 378 H N 0.851 119.927 119.070 0.010 0.000 2.326 378 H HA -0.071 4.484 4.556 -0.001 0.000 0.301 378 H C -0.003 175.393 175.328 0.113 0.000 1.081 378 H CA 2.073 58.166 56.048 0.075 0.000 1.334 378 H CB -0.995 28.778 29.762 0.019 0.000 1.385 378 H HN 0.310 nan 8.280 nan 0.000 0.504 379 P HA -0.162 nan 4.420 nan 0.000 0.216 379 P C 1.923 179.304 177.300 0.134 0.000 1.153 379 P CA 1.019 64.234 63.100 0.191 0.000 0.858 379 P CB -0.158 31.657 31.700 0.192 0.000 0.789 380 L N -2.016 119.294 121.223 0.145 0.000 2.023 380 L HA -0.004 4.336 4.340 -0.001 0.000 0.205 380 L C 2.105 178.964 176.870 -0.019 0.000 1.073 380 L CA 1.692 56.575 54.840 0.071 0.000 0.745 380 L CB -1.401 40.700 42.059 0.070 0.000 0.900 380 L HN -0.075 nan 8.230 nan 0.000 0.435 381 W N 0.445 121.728 121.300 -0.028 0.000 2.402 381 W HA -0.121 4.539 4.660 -0.000 0.000 0.286 381 W C 2.648 179.134 176.519 -0.055 0.000 1.221 381 W CA 1.476 58.796 57.345 -0.042 0.000 1.257 381 W CB -0.058 29.322 29.460 -0.135 0.000 1.120 381 W HN 0.318 nan 8.180 nan 0.000 0.551 382 E N -0.499 119.717 120.200 0.028 0.000 2.106 382 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 382 E C 1.762 178.394 176.600 0.053 0.000 0.984 382 E CA 1.772 58.158 56.400 -0.023 0.000 0.806 382 E CB -0.063 29.590 29.700 -0.079 0.000 0.750 382 E HN 0.097 nan 8.360 nan 0.000 0.458 383 T N 0.645 115.236 114.554 0.061 0.000 2.812 383 T HA -0.149 4.201 4.350 -0.001 0.000 0.264 383 T C 1.225 175.948 174.700 0.038 0.000 1.042 383 T CA 0.947 63.072 62.100 0.041 0.000 1.140 383 T CB -0.434 68.458 68.868 0.041 0.000 0.870 383 T HN 0.423 nan 8.240 nan 0.000 0.445 384 W N 2.231 123.464 121.300 -0.112 0.000 2.335 384 W HA -0.153 4.506 4.660 -0.001 0.000 0.311 384 W C 2.487 178.976 176.519 -0.050 0.000 1.213 384 W CA 1.381 58.638 57.345 -0.147 0.000 1.274 384 W CB -0.520 28.720 29.460 -0.366 0.000 1.148 384 W HN 0.296 nan 8.180 nan 0.000 0.498 385 A N 0.605 123.507 122.820 0.137 0.000 1.940 385 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 385 A C 1.669 179.256 177.584 0.006 0.000 1.176 385 A CA 2.176 54.262 52.037 0.083 0.000 0.631 385 A CB -1.013 18.072 19.000 0.141 0.000 0.814 385 A HN 0.245 nan 8.150 nan 0.000 0.446 386 D N -0.631 119.763 120.400 -0.009 0.000 2.144 386 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 386 D C 1.832 178.071 176.300 -0.102 0.000 0.978 386 D CA 1.097 55.082 54.000 -0.026 0.000 0.833 386 D CB -0.332 40.445 40.800 -0.038 0.000 0.961 386 D HN 0.356 nan 8.370 nan 0.000 0.470 387 L N 0.680 121.770 121.223 -0.221 0.000 2.083 387 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 387 L C 1.786 178.459 176.870 -0.328 0.000 1.083 387 L CA 1.292 55.943 54.840 -0.315 0.000 0.752 387 L CB -0.086 41.674 42.059 -0.499 0.000 0.899 387 L HN 0.046 nan 8.230 nan 0.000 0.433 388 V N -3.276 116.406 119.914 -0.387 0.000 3.271 388 V HA 0.193 4.312 4.120 -0.001 0.000 0.327 388 V C 0.953 176.974 176.094 -0.123 0.000 1.389 388 V CA -0.688 61.444 62.300 -0.280 0.000 1.156 388 V CB -1.434 30.175 31.823 -0.357 0.000 1.103 388 V HN 0.361 nan 8.190 nan 0.000 0.453 389 H N 4.143 123.124 119.070 -0.149 0.000 3.094 389 H HA 0.130 4.685 4.556 -0.001 0.000 0.320 389 H C -1.726 173.559 175.328 -0.072 0.000 1.000 389 H CA 0.102 56.096 56.048 -0.090 0.000 1.413 389 H CB 1.846 31.563 29.762 -0.075 0.000 1.405 389 H HN 0.381 nan 8.280 nan 0.000 0.586 390 P HA 0.116 nan 4.420 nan 0.000 0.266 390 P C 0.185 177.301 177.300 -0.308 0.000 1.561 390 P CA -0.239 62.416 63.100 -0.742 0.000 1.089 390 P CB 0.393 31.645 31.700 -0.747 0.000 1.534 391 D N 1.595 121.887 120.400 -0.180 0.000 2.158 391 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 391 D C 1.598 177.845 176.300 -0.089 0.000 0.995 391 D CA 1.546 55.482 54.000 -0.107 0.000 0.846 391 D CB -0.369 40.395 40.800 -0.061 0.000 0.941 391 D HN 0.257 nan 8.370 nan 0.000 0.456 392 A N 0.073 122.856 122.820 -0.061 0.000 2.415 392 A HA 0.086 4.406 4.320 -0.001 0.000 0.248 392 A C 1.762 179.306 177.584 -0.066 0.000 1.299 392 A CA -0.055 51.966 52.037 -0.026 0.000 0.899 392 A CB 0.094 19.204 19.000 0.184 0.000 0.997 392 A HN -0.042 nan 8.150 nan 0.000 0.506 393 Q N 0.947 120.688 119.800 -0.098 0.000 2.096 393 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 393 Q C 1.025 176.978 176.000 -0.079 0.000 0.982 393 Q CA 2.307 58.062 55.803 -0.080 0.000 0.850 393 Q CB -0.159 28.516 28.738 -0.104 0.000 0.901 393 Q HN 0.594 nan 8.270 nan 0.000 0.422 394 D N -0.544 119.794 120.400 -0.103 0.000 2.144 394 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 394 D C 1.839 178.055 176.300 -0.141 0.000 0.978 394 D CA 0.954 54.896 54.000 -0.096 0.000 0.833 394 D CB -0.069 40.680 40.800 -0.086 0.000 0.961 394 D HN 0.365 nan 8.370 nan 0.000 0.470 395 I N 0.342 120.759 120.570 -0.254 0.000 2.252 395 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 395 I C 2.308 178.251 176.117 -0.291 0.000 1.102 395 I CA 0.518 61.575 61.300 -0.406 0.000 1.385 395 I CB -0.054 37.497 38.000 -0.747 0.000 1.064 395 I HN -0.005 nan 8.210 nan 0.000 0.414 396 L N 0.674 121.790 121.223 -0.178 0.000 2.093 396 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 396 L C 1.864 178.709 176.870 -0.042 0.000 1.085 396 L CA 1.912 56.689 54.840 -0.105 0.000 0.755 396 L CB -0.664 41.378 42.059 -0.029 0.000 0.904 396 L HN 0.145 nan 8.230 nan 0.000 0.435 397 D N -1.200 119.181 120.400 -0.032 0.000 2.144 397 D HA -0.147 4.493 4.640 -0.001 0.000 0.200 397 D C 2.053 178.359 176.300 0.011 0.000 0.978 397 D CA 1.723 55.727 54.000 0.006 0.000 0.833 397 D CB -0.151 40.650 40.800 0.000 0.000 0.961 397 D HN 0.330 nan 8.370 nan 0.000 0.470 398 T N 1.192 115.733 114.554 -0.021 0.000 2.777 398 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 398 T C 1.890 176.594 174.700 0.006 0.000 1.040 398 T CA 0.440 62.541 62.100 0.001 0.000 1.141 398 T CB -0.288 68.581 68.868 0.001 0.000 0.868 398 T HN 0.033 nan 8.240 nan 0.000 0.444 399 L N 1.594 122.783 121.223 -0.056 0.000 2.012 399 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 399 L C 2.231 179.148 176.870 0.078 0.000 1.073 399 L CA 1.865 56.673 54.840 -0.053 0.000 0.748 399 L CB -0.694 41.282 42.059 -0.139 0.000 0.891 399 L HN 0.265 nan 8.230 nan 0.000 0.431 400 E N -0.744 119.521 120.200 0.108 0.000 2.106 400 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 400 E C 1.781 178.459 176.600 0.130 0.000 0.984 400 E CA 1.196 57.680 56.400 0.139 0.000 0.806 400 E CB -0.128 29.656 29.700 0.139 0.000 0.750 400 E HN 0.558 nan 8.360 nan 0.000 0.458 401 D N 0.460 120.930 120.400 0.118 0.000 2.117 401 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 401 D C 1.607 178.035 176.300 0.213 0.000 0.982 401 D CA 0.768 54.850 54.000 0.137 0.000 0.828 401 D CB -0.243 40.617 40.800 0.100 0.000 0.967 401 D HN 0.066 nan 8.370 nan 0.000 0.464 402 N N 0.482 119.323 118.700 0.234 0.000 2.216 402 N HA -0.101 4.638 4.740 -0.001 0.000 0.183 402 N C 1.740 177.559 175.510 0.516 0.000 1.017 402 N CA 0.334 53.620 53.050 0.393 0.000 0.861 402 N CB -0.135 38.612 38.487 0.433 0.000 0.986 402 N HN 0.129 nan 8.380 nan 0.000 0.428 403 R N 1.486 122.199 120.500 0.356 0.000 2.073 403 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 403 R C 1.685 178.150 176.300 0.275 0.000 1.134 403 R CA 1.360 57.646 56.100 0.310 0.000 0.952 403 R CB -0.248 30.157 30.300 0.175 0.000 0.850 403 R HN 0.135 nan 8.270 nan 0.000 0.433 404 E N -0.295 120.037 120.200 0.219 0.000 2.110 404 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 404 E C 1.727 178.435 176.600 0.181 0.000 0.988 404 E CA 1.627 58.124 56.400 0.161 0.000 0.804 404 E CB -0.636 29.142 29.700 0.130 0.000 0.745 404 E HN 0.430 nan 8.360 nan 0.000 0.458 405 W N -0.346 121.002 121.300 0.079 0.000 2.354 405 W HA -0.214 4.445 4.660 -0.001 0.000 0.315 405 W C 1.746 178.256 176.519 -0.014 0.000 1.206 405 W CA 1.929 59.278 57.345 0.006 0.000 1.290 405 W CB -0.665 28.771 29.460 -0.040 0.000 1.152 405 W HN 0.125 nan 8.180 nan 0.000 0.489 406 Y N 0.669 121.119 120.300 0.250 0.000 2.181 406 Y HA -0.311 4.238 4.550 -0.000 0.000 0.288 406 Y C 2.713 178.555 175.900 -0.097 0.000 1.146 406 Y CA 2.415 60.540 58.100 0.041 0.000 1.164 406 Y CB -1.206 37.385 38.460 0.217 0.000 0.982 406 Y HN 0.066 nan 8.280 nan 0.000 0.515 407 Q N 0.414 120.294 119.800 0.134 0.000 2.096 407 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 407 Q C 2.333 178.302 176.000 -0.052 0.000 0.982 407 Q CA 2.263 58.096 55.803 0.050 0.000 0.850 407 Q CB -0.552 28.222 28.738 0.060 0.000 0.901 407 Q HN 0.436 nan 8.270 nan 0.000 0.422 408 S N -1.269 114.352 115.700 -0.132 0.000 2.442 408 S HA -0.136 4.333 4.470 -0.001 0.000 0.236 408 S C 1.831 176.274 174.600 -0.262 0.000 1.007 408 S CA 1.361 59.448 58.200 -0.189 0.000 0.965 408 S CB -0.945 62.122 63.200 -0.221 0.000 0.773 408 S HN 0.602 nan 8.310 nan 0.000 0.504 409 T N -0.628 113.707 114.554 -0.365 0.000 3.113 409 T HA 0.287 4.637 4.350 -0.001 0.000 0.256 409 T C 1.590 176.197 174.700 -0.155 0.000 1.131 409 T CA 0.324 62.223 62.100 -0.335 0.000 1.074 409 T CB -0.631 67.941 68.868 -0.492 0.000 0.944 409 T HN 0.484 nan 8.240 nan 0.000 0.516 410 I N 1.376 121.889 120.570 -0.094 0.000 2.235 410 I HA 0.122 4.292 4.170 -0.001 0.000 0.241 410 I C -0.794 175.302 176.117 -0.034 0.000 1.085 410 I CA -0.212 61.066 61.300 -0.036 0.000 1.378 410 I CB -1.476 36.524 38.000 -0.001 0.000 1.076 410 I HN 0.282 nan 8.210 nan 0.000 0.415 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 411 P CB 0.000 31.683 31.700 -0.029 0.000 0.726