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 1lv2_1_A DATA FIRST_RESID 99 DATA SEQUENCE AAGSINTLAQ AEVRSRQISV XXXXSSTDIN VKKIASIGDV CESMKQQLLV DATA SEQUENCE LVEWAKYIPA FCELPLDDQV ALLRAHAGEH LLLGATKRSM MYKDILLLGN DATA SEQUENCE NYVIHRNSCE VEISRVANRV LDELVRPFQE IQIDDNEYAC LKAIVFFDPD DATA SEQUENCE AKGLSDPVKI KNMRFQVQIG LEDYINDRQY DSRGRFGELL LLLPTLQSIT DATA SEQUENCE WQMIEQIQFV KLFGMVKIDN LLQEMLLGG 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 99 A HA 0.000 nan 4.320 nan 0.000 0.244 99 A C 0.000 177.589 177.584 0.009 0.000 1.274 99 A CA 0.000 52.043 52.037 0.010 0.000 0.836 99 A CB 0.000 19.007 19.000 0.011 0.000 0.831 100 A N 0.777 123.601 122.820 0.007 0.000 2.298 100 A HA 0.983 5.303 4.320 0.000 0.000 0.302 100 A C 1.217 178.805 177.584 0.006 0.000 1.177 100 A CA -0.045 51.995 52.037 0.006 0.000 0.912 100 A CB 0.734 19.740 19.000 0.010 0.000 1.331 100 A HN 2.723 nan 8.150 nan 0.000 0.504 101 G N -2.381 106.423 108.800 0.007 0.000 2.935 101 G HA2 -0.103 3.858 3.960 0.000 0.000 0.213 101 G HA3 -0.103 3.858 3.960 0.000 0.000 0.213 101 G C 1.096 175.998 174.900 0.003 0.000 0.984 101 G CA 0.930 46.033 45.100 0.006 0.000 0.790 101 G HN 1.193 nan 8.290 nan 0.000 0.538 102 S N 0.994 116.694 115.700 -0.000 0.000 2.359 102 S HA -0.004 4.466 4.470 0.000 0.000 0.224 102 S C 2.193 176.793 174.600 0.001 0.000 1.035 102 S CA 1.214 59.415 58.200 0.001 0.000 1.018 102 S CB -0.292 62.906 63.200 -0.003 0.000 0.876 102 S HN 0.364 nan 8.310 nan 0.000 0.448 103 I N 2.771 123.333 120.570 -0.014 0.000 2.361 103 I HA -0.184 3.986 4.170 0.000 0.000 0.251 103 I C 1.802 177.911 176.117 -0.013 0.000 1.133 103 I CA 1.339 62.616 61.300 -0.040 0.000 1.413 103 I CB -1.109 36.852 38.000 -0.066 0.000 1.073 103 I HN 0.317 nan 8.210 nan 0.000 0.424 104 N N 0.509 119.210 118.700 0.003 0.000 2.135 104 N HA -0.118 4.622 4.740 0.000 0.000 0.186 104 N C 1.778 177.294 175.510 0.010 0.000 1.027 104 N CA 1.686 54.741 53.050 0.009 0.000 0.849 104 N CB -0.586 37.907 38.487 0.010 0.000 1.002 104 N HN 0.195 nan 8.380 nan 0.000 0.425 105 T N 1.286 115.845 114.554 0.008 0.000 2.684 105 T HA -0.046 4.304 4.350 0.000 0.000 0.267 105 T C 1.904 176.611 174.700 0.011 0.000 1.036 105 T CA 0.873 62.976 62.100 0.006 0.000 1.148 105 T CB -0.411 68.459 68.868 0.004 0.000 0.863 105 T HN 0.120 nan 8.240 nan 0.000 0.436 106 L N 0.731 121.973 121.223 0.031 0.000 2.083 106 L HA -0.078 4.262 4.340 0.000 0.000 0.209 106 L C 3.060 179.985 176.870 0.092 0.000 1.083 106 L CA 1.204 56.088 54.840 0.072 0.000 0.752 106 L CB -0.723 41.393 42.059 0.095 0.000 0.899 106 L HN 0.248 nan 8.230 nan 0.000 0.433 107 A N -0.638 122.214 122.820 0.054 0.000 1.930 107 A HA -0.254 4.066 4.320 0.000 0.000 0.217 107 A C 2.278 179.895 177.584 0.056 0.000 1.175 107 A CA 1.617 53.688 52.037 0.057 0.000 0.627 107 A CB -0.448 18.569 19.000 0.029 0.000 0.815 107 A HN 0.473 nan 8.150 nan 0.000 0.443 108 Q N -0.731 119.088 119.800 0.032 0.000 2.083 108 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 108 Q C 2.214 178.225 176.000 0.019 0.000 0.969 108 Q CA 1.218 57.026 55.803 0.010 0.000 0.838 108 Q CB -0.300 28.432 28.738 -0.010 0.000 0.900 108 Q HN 0.617 nan 8.270 nan 0.000 0.436 109 A N 0.847 123.692 122.820 0.042 0.000 1.972 109 A HA -0.184 4.136 4.320 0.000 0.000 0.219 109 A C 1.768 179.495 177.584 0.239 0.000 1.169 109 A CA 1.398 53.484 52.037 0.083 0.000 0.635 109 A CB -0.375 18.547 19.000 -0.129 0.000 0.810 109 A HN 0.365 nan 8.150 nan 0.000 0.446 110 E N -0.299 120.038 120.200 0.228 0.000 2.274 110 E HA -0.049 4.301 4.350 0.000 0.000 0.194 110 E C 2.000 178.695 176.600 0.157 0.000 0.996 110 E CA 0.897 57.446 56.400 0.249 0.000 0.840 110 E CB -0.114 29.709 29.700 0.204 0.000 0.772 110 E HN 0.469 nan 8.360 nan 0.000 0.491 111 V N 1.143 121.110 119.914 0.089 0.000 2.331 111 V HA -0.133 3.987 4.120 0.000 0.000 0.242 111 V C 2.260 178.356 176.094 0.004 0.000 1.034 111 V CA 1.147 63.468 62.300 0.035 0.000 1.027 111 V CB -0.307 31.514 31.823 -0.003 0.000 0.667 111 V HN 0.144 nan 8.190 nan 0.000 0.457 112 R N 1.009 121.459 120.500 -0.083 0.000 2.193 112 R HA -0.086 4.254 4.340 0.000 0.000 0.229 112 R C 2.290 178.617 176.300 0.045 0.000 1.110 112 R CA 1.503 57.429 56.100 -0.291 0.000 0.988 112 R CB -0.497 29.201 30.300 -1.003 0.000 0.871 112 R HN 0.671 nan 8.270 nan 0.000 0.458 113 S N -0.282 115.586 115.700 0.280 0.000 2.593 113 S HA 0.057 4.527 4.470 0.000 0.000 0.217 113 S C 1.722 176.447 174.600 0.208 0.000 0.966 113 S CA 0.065 58.491 58.200 0.376 0.000 0.914 113 S CB 0.208 63.666 63.200 0.430 0.000 0.776 113 S HN 0.198 nan 8.310 nan 0.000 0.523 114 R N 0.539 121.121 120.500 0.137 0.000 2.237 114 R HA 0.182 4.522 4.340 0.000 0.000 0.195 114 R C 2.341 178.683 176.300 0.069 0.000 0.956 114 R CA 0.694 56.849 56.100 0.091 0.000 1.029 114 R CB 0.015 30.355 30.300 0.067 0.000 0.972 114 R HN 0.603 nan 8.270 nan 0.000 0.493 115 Q N 0.417 120.254 119.800 0.060 0.000 2.079 115 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 115 Q C 0.247 176.286 176.000 0.065 0.000 0.974 115 Q CA 0.674 56.503 55.803 0.044 0.000 0.840 115 Q CB -0.333 28.415 28.738 0.017 0.000 0.898 115 Q HN 0.112 nan 8.270 nan 0.000 0.430 116 I N 1.589 122.220 120.570 0.102 0.000 2.872 116 I HA -0.071 4.099 4.170 0.000 0.000 0.291 116 I C 0.294 176.455 176.117 0.074 0.000 1.216 116 I CA -0.086 61.275 61.300 0.102 0.000 1.424 116 I CB 0.024 38.108 38.000 0.139 0.000 1.351 116 I HN -0.032 nan 8.210 nan 0.000 0.592 117 S N 3.976 119.712 115.700 0.060 0.000 2.704 117 S HA 0.963 5.433 4.470 0.000 0.000 0.305 117 S C -0.141 174.485 174.600 0.043 0.000 1.107 117 S CA -0.629 57.599 58.200 0.047 0.000 0.993 117 S CB 2.194 65.418 63.200 0.039 0.000 1.110 117 S HN 0.886 nan 8.310 nan 0.000 0.534 124 S N -0.447 115.248 115.700 -0.008 0.000 3.393 124 S HA 0.581 5.051 4.470 0.000 0.000 0.209 124 S C 1.320 175.914 174.600 -0.011 0.000 0.897 124 S CA 0.989 59.184 58.200 -0.009 0.000 0.825 124 S CB -0.624 62.574 63.200 -0.004 0.000 0.898 124 S HN 1.149 nan 8.310 nan 0.000 0.615 125 T N 2.119 116.672 114.554 -0.002 0.000 3.243 125 T HA 0.525 4.876 4.350 0.000 0.000 0.245 125 T C -0.510 174.196 174.700 0.010 0.000 1.263 125 T CA -0.494 61.607 62.100 0.002 0.000 1.228 125 T CB -0.458 68.416 68.868 0.010 0.000 1.097 125 T HN 0.303 nan 8.240 nan 0.000 0.628 126 D N 0.822 121.219 120.400 -0.005 0.000 2.342 126 D HA 0.407 5.047 4.640 0.000 0.000 0.243 126 D C 0.782 177.057 176.300 -0.042 0.000 1.019 126 D CA -0.773 53.225 54.000 -0.003 0.000 0.864 126 D CB 1.784 42.583 40.800 -0.002 0.000 1.315 126 D HN 0.027 nan 8.370 nan 0.000 0.468 127 I N 2.923 123.454 120.570 -0.064 0.000 2.277 127 I HA -0.001 4.169 4.170 0.000 0.000 0.243 127 I C 1.007 177.046 176.117 -0.130 0.000 1.094 127 I CA 0.914 62.097 61.300 -0.195 0.000 1.393 127 I CB -0.256 37.495 38.000 -0.415 0.000 1.078 127 I HN 0.397 nan 8.210 nan 0.000 0.417 128 N N -0.466 118.204 118.700 -0.050 0.000 2.530 128 N HA 0.066 4.806 4.740 0.000 0.000 0.216 128 N C -0.406 175.115 175.510 0.018 0.000 1.315 128 N CA 0.066 53.130 53.050 0.025 0.000 0.858 128 N CB 0.229 38.742 38.487 0.043 0.000 1.138 128 N HN 0.097 nan 8.380 nan 0.000 0.473 129 V N 0.328 120.235 119.914 -0.011 0.000 3.028 129 V HA 0.138 4.258 4.120 0.000 0.000 0.418 129 V C -0.585 175.486 176.094 -0.037 0.000 1.433 129 V CA -0.314 61.976 62.300 -0.016 0.000 1.543 129 V CB -0.045 31.766 31.823 -0.020 0.000 1.329 129 V HN 0.167 nan 8.190 nan 0.000 0.646 130 K N 0.494 120.875 120.400 -0.033 0.000 2.385 130 K HA 0.711 5.031 4.320 0.000 0.000 0.248 130 K C 0.087 176.656 176.600 -0.051 0.000 0.955 130 K CA -0.869 55.372 56.287 -0.076 0.000 0.816 130 K CB 1.771 34.194 32.500 -0.128 0.000 1.250 130 K HN 0.083 nan 8.250 nan 0.000 0.434 131 K N 2.612 122.938 120.400 -0.124 0.000 2.367 131 K HA 0.006 4.326 4.320 0.000 0.000 0.275 131 K C 0.204 176.855 176.600 0.086 0.000 1.125 131 K CA 0.613 56.861 56.287 -0.065 0.000 1.133 131 K CB -1.195 31.143 32.500 -0.270 0.000 0.875 131 K HN 0.515 nan 8.250 nan 0.000 0.467 132 I N 2.380 123.032 120.570 0.136 0.000 2.598 132 I HA 0.150 4.320 4.170 0.000 0.000 0.284 132 I C 1.284 177.535 176.117 0.223 0.000 1.140 132 I CA -0.262 61.141 61.300 0.171 0.000 1.420 132 I CB 0.988 39.072 38.000 0.139 0.000 1.387 132 I HN 0.819 nan 8.210 nan 0.000 0.553 133 A N 5.823 128.768 122.820 0.208 0.000 2.407 133 A HA 0.435 4.755 4.320 0.000 0.000 0.248 133 A C 0.331 177.922 177.584 0.011 0.000 1.082 133 A CA -0.257 51.841 52.037 0.102 0.000 0.785 133 A CB 0.317 19.354 19.000 0.061 0.000 1.020 133 A HN 0.793 nan 8.150 nan 0.000 0.489 134 S N 1.055 116.709 115.700 -0.077 0.000 2.704 134 S HA 0.576 5.046 4.470 0.000 0.000 0.305 134 S C 0.966 175.520 174.600 -0.076 0.000 1.107 134 S CA -0.554 57.610 58.200 -0.060 0.000 0.993 134 S CB 0.715 63.873 63.200 -0.070 0.000 1.110 134 S HN 0.511 nan 8.310 nan 0.000 0.534 135 I N 1.011 121.551 120.570 -0.049 0.000 2.194 135 I HA -0.125 4.045 4.170 0.000 0.000 0.246 135 I C 2.640 178.715 176.117 -0.071 0.000 1.093 135 I CA 1.795 63.067 61.300 -0.046 0.000 1.355 135 I CB -0.988 36.995 38.000 -0.028 0.000 1.046 135 I HN 0.920 nan 8.210 nan 0.000 0.413 136 G N 0.010 108.760 108.800 -0.084 0.000 2.422 136 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 136 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 136 G C 1.275 176.085 174.900 -0.150 0.000 1.140 136 G CA 0.612 45.654 45.100 -0.097 0.000 0.775 136 G HN 0.279 nan 8.290 nan 0.000 0.545 137 D N 0.369 120.634 120.400 -0.225 0.000 2.097 137 D HA -0.089 4.551 4.640 0.000 0.000 0.195 137 D C 2.806 178.955 176.300 -0.251 0.000 0.989 137 D CA 0.721 54.480 54.000 -0.401 0.000 0.827 137 D CB -0.384 40.014 40.800 -0.671 0.000 0.966 137 D HN 0.168 nan 8.370 nan 0.000 0.456 138 V N 0.921 120.742 119.914 -0.155 0.000 2.255 138 V HA -0.282 3.838 4.120 0.000 0.000 0.247 138 V C 2.696 178.752 176.094 -0.064 0.000 1.051 138 V CA 1.453 63.704 62.300 -0.082 0.000 1.018 138 V CB -0.584 31.209 31.823 -0.050 0.000 0.641 138 V HN 0.291 nan 8.190 nan 0.000 0.445 139 C N -0.419 118.841 119.300 -0.066 0.000 2.409 139 C HA -0.118 4.343 4.460 0.000 0.000 0.284 139 C C 2.672 177.633 174.990 -0.049 0.000 1.354 139 C CA 0.968 59.956 59.018 -0.051 0.000 1.787 139 C CB -0.988 26.721 27.740 -0.052 0.000 1.900 139 C HN 0.608 nan 8.230 nan 0.000 0.520 140 E N 1.045 121.206 120.200 -0.065 0.000 2.051 140 E HA -0.070 4.280 4.350 0.000 0.000 0.189 140 E C 2.372 178.955 176.600 -0.027 0.000 0.979 140 E CA 1.121 57.492 56.400 -0.050 0.000 0.803 140 E CB -0.305 29.354 29.700 -0.069 0.000 0.761 140 E HN 0.424 nan 8.360 nan 0.000 0.451 141 S N 0.049 115.733 115.700 -0.027 0.000 2.365 141 S HA -0.226 4.244 4.470 0.000 0.000 0.225 141 S C 1.928 176.528 174.600 -0.000 0.000 1.039 141 S CA 1.641 59.842 58.200 0.002 0.000 1.033 141 S CB -0.291 62.916 63.200 0.011 0.000 0.887 141 S HN 0.295 nan 8.310 nan 0.000 0.447 142 M N 1.223 120.817 119.600 -0.010 0.000 2.082 142 M HA -0.207 4.273 4.480 0.000 0.000 0.258 142 M C 2.681 178.975 176.300 -0.009 0.000 1.069 142 M CA 2.121 57.416 55.300 -0.008 0.000 1.102 142 M CB -0.742 31.850 32.600 -0.014 0.000 1.336 142 M HN 0.435 nan 8.290 nan 0.000 0.404 143 K N 0.454 120.846 120.400 -0.012 0.000 2.026 143 K HA -0.178 4.143 4.320 0.000 0.000 0.208 143 K C 1.609 178.206 176.600 -0.005 0.000 1.048 143 K CA 1.870 58.151 56.287 -0.011 0.000 0.929 143 K CB -1.235 31.257 32.500 -0.013 0.000 0.713 143 K HN 0.574 nan 8.250 nan 0.000 0.439 144 Q N -0.107 119.693 119.800 0.001 0.000 2.002 144 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 144 Q C 2.481 178.485 176.000 0.007 0.000 0.988 144 Q CA 1.618 57.427 55.803 0.009 0.000 0.843 144 Q CB -0.077 28.672 28.738 0.019 0.000 0.908 144 Q HN 0.564 nan 8.270 nan 0.000 0.420 145 Q N 0.204 120.009 119.800 0.007 0.000 2.291 145 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 145 Q C 1.986 177.975 176.000 -0.018 0.000 0.976 145 Q CA 0.964 56.770 55.803 0.006 0.000 0.875 145 Q CB -0.043 28.705 28.738 0.018 0.000 0.927 145 Q HN 0.450 nan 8.270 nan 0.000 0.450 146 L N -0.370 120.840 121.223 -0.023 0.000 2.418 146 L HA -0.036 4.305 4.340 0.000 0.000 0.218 146 L C 2.026 178.868 176.870 -0.047 0.000 1.125 146 L CA 0.250 55.064 54.840 -0.044 0.000 0.835 146 L CB -0.079 41.964 42.059 -0.028 0.000 0.953 146 L HN 0.164 nan 8.230 nan 0.000 0.454 147 L N -1.617 119.590 121.223 -0.027 0.000 2.202 147 L HA -0.067 4.273 4.340 0.000 0.000 0.205 147 L C 2.387 179.241 176.870 -0.027 0.000 1.083 147 L CA 0.278 55.105 54.840 -0.021 0.000 0.790 147 L CB -0.233 41.824 42.059 -0.003 0.000 0.942 147 L HN -0.004 nan 8.230 nan 0.000 0.452 148 V N 0.276 120.180 119.914 -0.016 0.000 2.490 148 V HA -0.286 3.834 4.120 0.000 0.000 0.250 148 V C 2.410 178.486 176.094 -0.031 0.000 1.061 148 V CA 1.521 63.822 62.300 0.003 0.000 1.064 148 V CB -0.392 31.445 31.823 0.022 0.000 0.670 148 V HN 0.319 nan 8.190 nan 0.000 0.461 149 L N 0.217 121.374 121.223 -0.110 0.000 1.994 149 L HA -0.118 4.222 4.340 0.000 0.000 0.208 149 L C 2.398 179.175 176.870 -0.156 0.000 1.071 149 L CA 1.973 56.669 54.840 -0.240 0.000 0.745 149 L CB -0.591 41.254 42.059 -0.355 0.000 0.892 149 L HN 0.138 nan 8.230 nan 0.000 0.431 150 V N -0.114 119.731 119.914 -0.115 0.000 2.392 150 V HA -0.245 3.875 4.120 0.000 0.000 0.249 150 V C 2.690 178.679 176.094 -0.175 0.000 1.059 150 V CA 1.818 64.059 62.300 -0.099 0.000 1.051 150 V CB -0.779 31.024 31.823 -0.034 0.000 0.658 150 V HN 0.469 nan 8.190 nan 0.000 0.455 151 E N -1.065 119.019 120.200 -0.194 0.000 2.046 151 E HA -0.224 4.126 4.350 0.000 0.000 0.190 151 E C 1.777 177.956 176.600 -0.702 0.000 0.982 151 E CA 1.394 57.544 56.400 -0.416 0.000 0.800 151 E CB -0.399 29.152 29.700 -0.249 0.000 0.756 151 E HN 0.798 nan 8.360 nan 0.000 0.449 152 W N 2.013 123.007 121.300 -0.510 0.000 2.318 152 W HA -0.274 4.386 4.660 0.000 0.000 0.313 152 W C 2.352 178.586 176.519 -0.476 0.000 1.221 152 W CA 2.862 59.979 57.345 -0.381 0.000 1.266 152 W CB -0.511 28.795 29.460 -0.257 0.000 1.150 152 W HN 0.060 nan 8.180 nan 0.000 0.496 153 A N 0.392 122.849 122.820 -0.604 0.000 1.940 153 A HA -0.238 4.082 4.320 0.000 0.000 0.219 153 A C 1.980 179.095 177.584 -0.781 0.000 1.176 153 A CA 2.064 53.413 52.037 -1.147 0.000 0.631 153 A CB -0.798 17.368 19.000 -1.389 0.000 0.814 153 A HN 0.428 nan 8.150 nan 0.000 0.446 154 K N -1.418 118.710 120.400 -0.453 0.000 2.211 154 K HA -0.111 4.209 4.320 0.000 0.000 0.203 154 K C 0.859 177.438 176.600 -0.036 0.000 1.050 154 K CA 1.183 57.410 56.287 -0.100 0.000 0.945 154 K CB -0.211 32.194 32.500 -0.158 0.000 0.732 154 K HN 0.638 nan 8.250 nan 0.000 0.451 155 Y N 0.243 120.454 120.300 -0.148 0.000 2.477 155 Y HA 0.159 4.709 4.550 0.000 0.000 0.303 155 Y C 0.412 176.207 175.900 -0.175 0.000 1.202 155 Y CA -0.170 57.849 58.100 -0.134 0.000 1.282 155 Y CB -0.366 38.012 38.460 -0.137 0.000 1.071 155 Y HN -0.093 nan 8.280 nan 0.000 0.510 156 I N 3.394 123.918 120.570 -0.076 0.000 2.405 156 I HA 0.163 4.333 4.170 0.000 0.000 0.280 156 I C -1.335 174.844 176.117 0.103 0.000 1.027 156 I CA -2.084 59.181 61.300 -0.058 0.000 1.161 156 I CB 1.881 39.764 38.000 -0.195 0.000 1.300 156 I HN -0.145 nan 8.210 nan 0.000 0.463 157 P HA -0.346 nan 4.420 nan 0.000 0.218 157 P C 1.451 178.811 177.300 0.100 0.000 1.165 157 P CA 2.129 65.279 63.100 0.083 0.000 0.922 157 P CB 0.244 31.970 31.700 0.043 0.000 0.794 158 A N -0.891 121.979 122.820 0.084 0.000 1.997 158 A HA -0.220 4.100 4.320 0.000 0.000 0.221 158 A C 2.181 179.866 177.584 0.168 0.000 1.172 158 A CA 1.894 53.970 52.037 0.064 0.000 0.645 158 A CB -1.843 17.132 19.000 -0.041 0.000 0.813 158 A HN 0.259 nan 8.150 nan 0.000 0.454 159 F N 0.036 120.072 119.950 0.143 0.000 2.163 159 F HA -0.142 4.385 4.527 0.000 0.000 0.297 159 F C 2.350 178.219 175.800 0.114 0.000 1.094 159 F CA 1.499 59.629 58.000 0.217 0.000 1.290 159 F CB -0.539 38.606 39.000 0.241 0.000 1.017 159 F HN 0.270 nan 8.300 nan 0.000 0.483 160 C N 0.682 120.036 119.300 0.089 0.000 2.432 160 C HA -0.124 4.336 4.460 0.000 0.000 0.280 160 C C 2.359 177.300 174.990 -0.081 0.000 1.353 160 C CA 1.094 60.093 59.018 -0.031 0.000 1.766 160 C CB -1.381 26.405 27.740 0.076 0.000 1.924 160 C HN 0.493 nan 8.230 nan 0.000 0.509 161 E N 0.249 120.424 120.200 -0.041 0.000 2.502 161 E HA 0.094 4.444 4.350 0.000 0.000 0.194 161 E C 0.200 176.760 176.600 -0.066 0.000 1.062 161 E CA 0.071 56.447 56.400 -0.040 0.000 0.867 161 E CB 0.060 29.753 29.700 -0.012 0.000 0.888 161 E HN 0.634 nan 8.360 nan 0.000 0.510 162 L N 2.618 123.767 121.223 -0.122 0.000 2.375 162 L HA 0.248 4.588 4.340 0.000 0.000 0.271 162 L C -1.950 174.835 176.870 -0.141 0.000 1.107 162 L CA -2.311 52.454 54.840 -0.125 0.000 0.806 162 L CB 0.293 42.253 42.059 -0.164 0.000 1.146 162 L HN -0.133 nan 8.230 nan 0.000 0.447 163 P HA -0.015 nan 4.420 nan 0.000 0.266 163 P C 0.720 177.958 177.300 -0.102 0.000 1.195 163 P CA -0.135 62.918 63.100 -0.078 0.000 0.768 163 P CB 0.571 32.242 31.700 -0.048 0.000 0.838 164 L N 0.865 122.037 121.223 -0.086 0.000 2.468 164 L HA -0.223 4.117 4.340 0.000 0.000 0.225 164 L C 1.477 178.313 176.870 -0.058 0.000 1.139 164 L CA 1.601 56.394 54.840 -0.078 0.000 0.792 164 L CB -1.060 40.972 42.059 -0.045 0.000 0.916 164 L HN 0.298 nan 8.230 nan 0.000 0.446 165 D N -1.079 119.292 120.400 -0.049 0.000 2.324 165 D HA -0.070 4.570 4.640 0.000 0.000 0.212 165 D C 1.802 178.088 176.300 -0.024 0.000 0.984 165 D CA 0.493 54.477 54.000 -0.027 0.000 0.885 165 D CB 0.056 40.845 40.800 -0.019 0.000 0.996 165 D HN 0.202 nan 8.370 nan 0.000 0.505 166 D N 0.540 120.916 120.400 -0.040 0.000 2.178 166 D HA -0.097 4.543 4.640 0.000 0.000 0.202 166 D C 1.846 178.138 176.300 -0.013 0.000 0.974 166 D CA 0.588 54.574 54.000 -0.024 0.000 0.841 166 D CB -0.038 40.746 40.800 -0.026 0.000 0.953 166 D HN 0.303 nan 8.370 nan 0.000 0.478 167 Q N 0.233 119.977 119.800 -0.093 0.000 2.096 167 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 167 Q C 2.316 178.435 176.000 0.199 0.000 0.982 167 Q CA 0.994 56.747 55.803 -0.083 0.000 0.850 167 Q CB 0.145 28.669 28.738 -0.357 0.000 0.901 167 Q HN 0.185 nan 8.270 nan 0.000 0.422 168 V N 0.406 120.373 119.914 0.088 0.000 2.453 168 V HA -0.200 3.920 4.120 0.000 0.000 0.247 168 V C 2.190 178.317 176.094 0.056 0.000 1.048 168 V CA 1.536 63.887 62.300 0.086 0.000 1.049 168 V CB -0.976 30.872 31.823 0.041 0.000 0.672 168 V HN 0.352 nan 8.190 nan 0.000 0.457 169 A N 0.340 123.177 122.820 0.028 0.000 1.877 169 A HA -0.134 4.186 4.320 0.000 0.000 0.216 169 A C 2.240 179.808 177.584 -0.026 0.000 1.186 169 A CA 1.778 53.814 52.037 -0.002 0.000 0.620 169 A CB -0.576 18.422 19.000 -0.003 0.000 0.822 169 A HN 0.478 nan 8.150 nan 0.000 0.443 170 L N -0.686 120.513 121.223 -0.041 0.000 2.012 170 L HA -0.206 4.134 4.340 0.000 0.000 0.210 170 L C 2.598 179.348 176.870 -0.200 0.000 1.073 170 L CA 1.243 55.942 54.840 -0.234 0.000 0.748 170 L CB -0.641 41.148 42.059 -0.450 0.000 0.891 170 L HN 0.370 nan 8.230 nan 0.000 0.431 171 L N -0.609 120.639 121.223 0.042 0.000 2.079 171 L HA -0.209 4.131 4.340 0.000 0.000 0.210 171 L C 2.652 179.563 176.870 0.068 0.000 1.081 171 L CA 1.345 56.284 54.840 0.166 0.000 0.752 171 L CB -0.375 41.804 42.059 0.200 0.000 0.896 171 L HN 0.215 nan 8.230 nan 0.000 0.433 172 R N -0.872 119.635 120.500 0.012 0.000 2.246 172 R HA 0.095 4.435 4.340 0.000 0.000 0.199 172 R C 2.301 178.547 176.300 -0.092 0.000 0.984 172 R CA 0.640 56.723 56.100 -0.029 0.000 1.015 172 R CB -0.102 30.179 30.300 -0.031 0.000 0.930 172 R HN 0.285 nan 8.270 nan 0.000 0.475 173 A N 0.616 123.357 122.820 -0.132 0.000 1.872 173 A HA -0.120 4.201 4.320 0.000 0.000 0.214 173 A C 0.697 177.924 177.584 -0.596 0.000 1.187 173 A CA 1.242 53.069 52.037 -0.349 0.000 0.614 173 A CB -0.151 18.659 19.000 -0.316 0.000 0.826 173 A HN 0.356 nan 8.150 nan 0.000 0.442 174 H N -2.137 116.949 119.070 0.026 0.000 2.637 174 H HA 0.544 5.100 4.556 0.000 0.000 0.245 174 H C 1.321 176.706 175.328 0.096 0.000 1.190 174 H CA 0.039 56.128 56.048 0.069 0.000 0.934 174 H CB 0.200 30.016 29.762 0.090 0.000 1.950 174 H HN 0.408 nan 8.280 nan 0.000 0.614 175 A N 0.647 123.538 122.820 0.117 0.000 1.986 175 A HA -0.163 4.157 4.320 0.000 0.000 0.220 175 A C 2.571 180.218 177.584 0.105 0.000 1.171 175 A CA 1.882 53.975 52.037 0.093 0.000 0.640 175 A CB -0.976 18.038 19.000 0.024 0.000 0.811 175 A HN 0.578 nan 8.150 nan 0.000 0.451 176 G N -0.488 108.362 108.800 0.084 0.000 2.421 176 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 176 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 176 G C 1.353 176.315 174.900 0.104 0.000 1.171 176 G CA 1.148 46.293 45.100 0.075 0.000 0.775 176 G HN 0.577 nan 8.290 nan 0.000 0.543 177 E N -0.495 119.792 120.200 0.145 0.000 2.204 177 E HA -0.070 4.280 4.350 0.000 0.000 0.195 177 E C 2.152 178.793 176.600 0.069 0.000 0.990 177 E CA 0.552 57.022 56.400 0.116 0.000 0.821 177 E CB -0.220 29.564 29.700 0.140 0.000 0.750 177 E HN 0.519 nan 8.360 nan 0.000 0.477 178 H N 0.349 119.422 119.070 0.004 0.000 2.326 178 H HA -0.033 4.523 4.556 0.000 0.000 0.301 178 H C 1.956 177.243 175.328 -0.068 0.000 1.081 178 H CA 1.317 57.318 56.048 -0.079 0.000 1.334 178 H CB -0.021 29.674 29.762 -0.111 0.000 1.385 178 H HN 0.166 nan 8.280 nan 0.000 0.504 179 L N 0.270 121.561 121.223 0.114 0.000 2.046 179 L HA -0.203 4.137 4.340 0.000 0.000 0.208 179 L C 2.889 179.766 176.870 0.012 0.000 1.077 179 L CA 0.797 55.672 54.840 0.059 0.000 0.747 179 L CB -0.473 41.613 42.059 0.045 0.000 0.896 179 L HN 0.215 nan 8.230 nan 0.000 0.432 180 L N -0.596 120.631 121.223 0.007 0.000 2.093 180 L HA -0.216 4.124 4.340 0.000 0.000 0.208 180 L C 2.553 179.391 176.870 -0.053 0.000 1.085 180 L CA 1.087 55.914 54.840 -0.023 0.000 0.755 180 L CB -0.367 41.686 42.059 -0.009 0.000 0.904 180 L HN 0.264 nan 8.230 nan 0.000 0.435 181 L N -0.546 120.655 121.223 -0.037 0.000 2.017 181 L HA -0.157 4.183 4.340 0.000 0.000 0.208 181 L C 2.679 179.612 176.870 0.104 0.000 1.073 181 L CA 1.507 56.370 54.840 0.038 0.000 0.745 181 L CB -1.122 40.923 42.059 -0.024 0.000 0.894 181 L HN 0.306 nan 8.230 nan 0.000 0.432 182 G N -0.515 108.304 108.800 0.030 0.000 2.459 182 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 182 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 182 G C 1.726 176.615 174.900 -0.018 0.000 1.183 182 G CA 0.902 46.023 45.100 0.034 0.000 0.776 182 G HN 0.487 nan 8.290 nan 0.000 0.552 183 A N -0.080 122.722 122.820 -0.030 0.000 1.933 183 A HA 0.008 4.328 4.320 0.000 0.000 0.218 183 A C 2.527 180.061 177.584 -0.084 0.000 1.175 183 A CA 2.441 54.453 52.037 -0.042 0.000 0.628 183 A CB -0.829 18.150 19.000 -0.035 0.000 0.814 183 A HN 0.322 nan 8.150 nan 0.000 0.444 184 T N -0.379 114.083 114.554 -0.154 0.000 2.777 184 T HA -0.101 4.249 4.350 0.000 0.000 0.266 184 T C 2.080 176.636 174.700 -0.241 0.000 1.040 184 T CA 1.387 63.310 62.100 -0.294 0.000 1.141 184 T CB -0.133 68.354 68.868 -0.634 0.000 0.868 184 T HN 0.305 nan 8.240 nan 0.000 0.444 185 K N 1.266 121.559 120.400 -0.178 0.000 2.057 185 K HA -0.013 4.307 4.320 0.000 0.000 0.207 185 K C 2.438 178.949 176.600 -0.148 0.000 1.049 185 K CA 1.300 57.474 56.287 -0.188 0.000 0.931 185 K CB -0.266 31.887 32.500 -0.579 0.000 0.714 185 K HN 0.207 nan 8.250 nan 0.000 0.440 186 R N -0.034 120.404 120.500 -0.104 0.000 2.115 186 R HA 0.002 4.342 4.340 0.000 0.000 0.230 186 R C 1.654 177.975 176.300 0.035 0.000 1.111 186 R CA 1.398 57.475 56.100 -0.037 0.000 0.976 186 R CB 0.128 30.424 30.300 -0.007 0.000 0.870 186 R HN 0.035 nan 8.270 nan 0.000 0.445 187 S N 0.253 115.973 115.700 0.034 0.000 2.535 187 S HA 0.003 4.473 4.470 0.000 0.000 0.214 187 S C 1.397 176.023 174.600 0.043 0.000 0.980 187 S CA -0.071 58.223 58.200 0.157 0.000 0.907 187 S CB 0.261 63.515 63.200 0.090 0.000 0.790 187 S HN 0.347 nan 8.310 nan 0.000 0.510 188 M N 2.071 121.641 119.600 -0.049 0.000 2.346 188 M HA -0.089 4.391 4.480 0.000 0.000 0.263 188 M C 1.622 177.844 176.300 -0.130 0.000 1.064 188 M CA 1.429 56.705 55.300 -0.041 0.000 1.083 188 M CB -0.249 32.368 32.600 0.029 0.000 1.399 188 M HN 0.310 nan 8.290 nan 0.000 0.435 189 M N -1.205 118.192 119.600 -0.338 0.000 2.556 189 M HA 0.142 4.622 4.480 0.000 0.000 0.245 189 M C -0.585 175.350 176.300 -0.609 0.000 1.128 189 M CA 0.295 55.304 55.300 -0.485 0.000 1.069 189 M CB -0.776 31.459 32.600 -0.608 0.000 1.469 189 M HN 0.019 nan 8.290 nan 0.000 0.494 190 Y N 1.354 121.642 120.300 -0.021 0.000 2.432 190 Y HA 0.399 4.949 4.550 0.000 0.000 0.322 190 Y C 1.223 177.114 175.900 -0.014 0.000 1.246 190 Y CA -0.902 57.184 58.100 -0.023 0.000 1.268 190 Y CB 0.587 39.022 38.460 -0.041 0.000 1.276 190 Y HN -0.110 nan 8.280 nan 0.000 0.499 191 K N 0.495 120.994 120.400 0.164 0.000 2.374 191 K HA 0.111 4.431 4.320 0.000 0.000 0.196 191 K C -0.472 176.173 176.600 0.076 0.000 1.023 191 K CA 0.507 56.846 56.287 0.086 0.000 1.103 191 K CB 0.165 32.708 32.500 0.071 0.000 0.848 191 K HN 0.677 nan 8.250 nan 0.000 0.528 192 D N -0.030 120.422 120.400 0.088 0.000 4.613 192 D HA 0.067 4.707 4.640 0.000 0.000 0.154 192 D C -0.979 175.333 176.300 0.020 0.000 1.041 192 D CA 0.038 54.071 54.000 0.055 0.000 0.829 192 D CB -0.023 40.812 40.800 0.058 0.000 1.476 192 D HN -0.132 nan 8.370 nan 0.000 0.757 193 I N -0.222 120.348 120.570 0.001 0.000 3.264 193 I HA 0.554 4.724 4.170 0.000 0.000 0.315 193 I C -0.730 175.335 176.117 -0.086 0.000 1.154 193 I CA -0.955 60.262 61.300 -0.139 0.000 0.962 193 I CB 1.671 39.490 38.000 -0.303 0.000 1.265 193 I HN -0.143 nan 8.210 nan 0.000 0.463 194 L N 2.981 124.111 121.223 -0.156 0.000 2.415 194 L HA 0.480 4.820 4.340 0.000 0.000 0.268 194 L C -0.932 175.880 176.870 -0.097 0.000 0.984 194 L CA -0.325 54.467 54.840 -0.081 0.000 0.853 194 L CB 1.460 43.481 42.059 -0.062 0.000 1.215 194 L HN 0.404 nan 8.230 nan 0.000 0.419 195 L N 4.992 126.185 121.223 -0.051 0.000 2.275 195 L HA 0.547 4.887 4.340 0.000 0.000 0.288 195 L C -0.648 176.223 176.870 0.003 0.000 1.046 195 L CA 0.123 54.933 54.840 -0.049 0.000 0.805 195 L CB 0.777 42.832 42.059 -0.007 0.000 1.193 195 L HN 0.459 nan 8.230 nan 0.000 0.426 196 L N 3.884 125.118 121.223 0.019 0.000 2.469 196 L HA 0.423 4.763 4.340 0.000 0.000 0.253 196 L C 1.553 178.454 176.870 0.051 0.000 1.143 196 L CA -0.095 54.772 54.840 0.044 0.000 0.804 196 L CB 0.689 42.799 42.059 0.084 0.000 1.214 196 L HN 0.773 nan 8.230 nan 0.000 0.476 197 G N 0.229 109.059 108.800 0.051 0.000 2.422 197 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 197 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 197 G C 0.886 175.825 174.900 0.066 0.000 1.140 197 G CA 0.465 45.594 45.100 0.049 0.000 0.775 197 G HN 0.782 nan 8.290 nan 0.000 0.545 198 N N 0.128 118.893 118.700 0.109 0.000 2.375 198 N HA -0.002 4.738 4.740 0.000 0.000 0.220 198 N C 0.726 176.342 175.510 0.176 0.000 1.170 198 N CA -0.194 52.958 53.050 0.171 0.000 0.833 198 N CB -0.658 37.969 38.487 0.234 0.000 1.069 198 N HN 0.189 nan 8.380 nan 0.000 0.479 199 N N -0.866 117.870 118.700 0.060 0.000 2.714 199 N HA -0.237 4.503 4.740 0.000 0.000 0.250 199 N C -1.316 174.086 175.510 -0.179 0.000 1.117 199 N CA 0.618 53.633 53.050 -0.059 0.000 0.719 199 N CB -1.196 37.226 38.487 -0.108 0.000 1.081 199 N HN 0.485 nan 8.380 nan 0.000 0.557 200 Y N -0.876 119.403 120.300 -0.034 0.000 2.403 200 Y HA 0.581 5.131 4.550 0.000 0.000 0.323 200 Y C 0.889 176.749 175.900 -0.065 0.000 1.226 200 Y CA -0.444 57.633 58.100 -0.038 0.000 1.235 200 Y CB 1.478 39.923 38.460 -0.024 0.000 1.248 200 Y HN -0.201 nan 8.280 nan 0.000 0.489 201 V N 2.940 122.905 119.914 0.084 0.000 3.113 201 V HA 0.519 4.639 4.120 0.000 0.000 0.316 201 V C -0.816 175.263 176.094 -0.025 0.000 1.125 201 V CA -1.042 61.226 62.300 -0.054 0.000 1.026 201 V CB 2.356 34.072 31.823 -0.179 0.000 1.080 201 V HN 0.504 nan 8.190 nan 0.000 0.444 202 I N 1.878 122.376 120.570 -0.119 0.000 2.560 202 I HA 0.363 4.533 4.170 0.000 0.000 0.283 202 I C -0.976 175.072 176.117 -0.115 0.000 1.115 202 I CA -0.450 60.822 61.300 -0.047 0.000 1.066 202 I CB 1.571 39.559 38.000 -0.020 0.000 1.221 202 I HN 0.668 nan 8.210 nan 0.000 0.450 203 H N 3.807 122.870 119.070 -0.013 0.000 2.544 203 H HA 0.381 4.937 4.556 0.000 0.000 0.365 203 H C 0.296 175.620 175.328 -0.007 0.000 1.268 203 H CA -0.311 55.729 56.048 -0.014 0.000 1.400 203 H CB 0.750 30.504 29.762 -0.015 0.000 1.538 203 H HN 0.419 nan 8.280 nan 0.000 0.597 204 R N 0.995 121.571 120.500 0.126 0.000 2.590 204 R HA -0.038 4.302 4.340 0.000 0.000 0.274 204 R C -0.445 175.892 176.300 0.062 0.000 1.061 204 R CA 0.127 56.267 56.100 0.067 0.000 1.081 204 R CB -0.067 30.264 30.300 0.052 0.000 0.984 204 R HN 0.945 nan 8.270 nan 0.000 0.448 205 N N 1.317 120.040 118.700 0.038 0.000 2.714 205 N HA -0.234 4.506 4.740 0.000 0.000 0.253 205 N C -0.792 174.737 175.510 0.032 0.000 1.024 205 N CA 0.594 53.660 53.050 0.027 0.000 0.726 205 N CB -0.541 37.957 38.487 0.019 0.000 0.908 205 N HN 0.560 nan 8.380 nan 0.000 0.542 206 S N -0.232 115.493 115.700 0.042 0.000 2.558 206 S HA 0.040 4.510 4.470 0.000 0.000 0.287 206 S C 1.984 176.600 174.600 0.026 0.000 1.321 206 S CA 0.002 58.230 58.200 0.047 0.000 1.048 206 S CB 0.443 63.673 63.200 0.051 0.000 0.844 206 S HN 0.476 nan 8.310 nan 0.000 0.512 207 C N 2.711 122.024 119.300 0.022 0.000 2.456 207 C HA 0.295 4.755 4.460 0.000 0.000 0.279 207 C C 1.132 176.131 174.990 0.015 0.000 1.427 207 C CA -0.338 58.686 59.018 0.011 0.000 1.778 207 C CB -1.145 26.597 27.740 0.003 0.000 1.842 207 C HN 0.772 nan 8.230 nan 0.000 0.531 208 E N 2.338 122.551 120.200 0.022 0.000 2.261 208 E HA 0.115 4.465 4.350 0.000 0.000 0.308 208 E C 1.715 178.327 176.600 0.020 0.000 1.400 208 E CA 0.046 56.459 56.400 0.021 0.000 1.542 208 E CB 0.493 30.207 29.700 0.024 0.000 1.369 208 E HN 0.727 nan 8.360 nan 0.000 0.493 209 V N -0.790 119.134 119.914 0.016 0.000 3.061 209 V HA -0.249 3.871 4.120 0.000 0.000 0.269 209 V C 1.715 177.819 176.094 0.017 0.000 1.154 209 V CA 1.803 64.111 62.300 0.013 0.000 1.168 209 V CB -0.433 31.394 31.823 0.006 0.000 0.758 209 V HN 0.163 nan 8.190 nan 0.000 0.530 210 E N 1.437 121.652 120.200 0.026 0.000 2.358 210 E HA 0.004 4.354 4.350 0.000 0.000 0.195 210 E C 1.532 178.155 176.600 0.040 0.000 1.010 210 E CA 1.482 57.908 56.400 0.042 0.000 0.856 210 E CB -0.117 29.613 29.700 0.049 0.000 0.795 210 E HN 0.953 nan 8.360 nan 0.000 0.504 211 I N -3.783 116.803 120.570 0.026 0.000 4.442 211 I HA 0.337 4.507 4.170 0.000 0.000 0.331 211 I C 1.601 177.728 176.117 0.017 0.000 1.364 211 I CA 0.212 61.525 61.300 0.022 0.000 1.207 211 I CB 0.124 38.134 38.000 0.016 0.000 1.298 211 I HN -0.029 nan 8.210 nan 0.000 0.463 212 S N 2.275 117.985 115.700 0.016 0.000 2.359 212 S HA -0.226 4.244 4.470 0.000 0.000 0.224 212 S C 2.171 176.777 174.600 0.009 0.000 1.035 212 S CA 2.103 60.312 58.200 0.014 0.000 1.018 212 S CB -0.202 63.006 63.200 0.013 0.000 0.876 212 S HN 0.548 nan 8.310 nan 0.000 0.448 213 R N 0.490 120.993 120.500 0.005 0.000 2.070 213 R HA 0.055 4.395 4.340 0.000 0.000 0.233 213 R C 2.301 178.603 176.300 0.004 0.000 1.137 213 R CA 1.816 57.916 56.100 0.001 0.000 0.945 213 R CB -1.126 29.170 30.300 -0.006 0.000 0.845 213 R HN 0.385 nan 8.270 nan 0.000 0.430 214 V N 0.434 120.353 119.914 0.009 0.000 2.307 214 V HA -0.205 3.915 4.120 0.000 0.000 0.245 214 V C 2.266 178.362 176.094 0.003 0.000 1.045 214 V CA 1.935 64.241 62.300 0.010 0.000 1.024 214 V CB -0.844 30.990 31.823 0.018 0.000 0.651 214 V HN 0.504 nan 8.190 nan 0.000 0.449 215 A N 0.006 122.828 122.820 0.002 0.000 1.940 215 A HA -0.281 4.039 4.320 0.000 0.000 0.219 215 A C 2.037 179.617 177.584 -0.006 0.000 1.176 215 A CA 2.289 54.323 52.037 -0.004 0.000 0.631 215 A CB -0.857 18.143 19.000 0.000 0.000 0.814 215 A HN 0.707 nan 8.150 nan 0.000 0.446 216 N N -1.152 117.548 118.700 0.000 0.000 2.244 216 N HA -0.103 4.637 4.740 0.000 0.000 0.183 216 N C 2.006 177.513 175.510 -0.004 0.000 1.016 216 N CA 0.716 53.767 53.050 0.001 0.000 0.866 216 N CB -0.101 38.389 38.487 0.004 0.000 0.980 216 N HN 0.452 nan 8.380 nan 0.000 0.430 217 R N 0.641 121.138 120.500 -0.005 0.000 2.062 217 R HA -0.029 4.311 4.340 0.000 0.000 0.229 217 R C 2.242 178.531 176.300 -0.019 0.000 1.128 217 R CA 0.767 56.863 56.100 -0.008 0.000 0.960 217 R CB -0.442 29.856 30.300 -0.002 0.000 0.855 217 R HN 0.055 nan 8.270 nan 0.000 0.432 218 V N 1.929 121.827 119.914 -0.027 0.000 2.252 218 V HA -0.287 3.833 4.120 0.000 0.000 0.249 218 V C 2.401 178.456 176.094 -0.064 0.000 1.056 218 V CA 1.838 64.105 62.300 -0.055 0.000 1.022 218 V CB -0.475 31.314 31.823 -0.056 0.000 0.641 218 V HN 0.294 nan 8.190 nan 0.000 0.445 219 L N -0.266 120.933 121.223 -0.040 0.000 2.012 219 L HA -0.204 4.136 4.340 0.000 0.000 0.210 219 L C 2.318 179.177 176.870 -0.019 0.000 1.073 219 L CA 1.777 56.599 54.840 -0.030 0.000 0.748 219 L CB -0.660 41.393 42.059 -0.011 0.000 0.891 219 L HN 0.369 nan 8.230 nan 0.000 0.431 220 D N -0.541 119.852 120.400 -0.011 0.000 2.183 220 D HA -0.103 4.537 4.640 0.000 0.000 0.205 220 D C 1.829 178.130 176.300 0.000 0.000 0.962 220 D CA 1.002 55.001 54.000 -0.001 0.000 0.849 220 D CB 0.098 40.899 40.800 0.001 0.000 0.978 220 D HN 0.398 nan 8.370 nan 0.000 0.488 221 E N -0.673 119.522 120.200 -0.009 0.000 2.476 221 E HA 0.211 4.561 4.350 0.000 0.000 0.199 221 E C 1.503 178.099 176.600 -0.006 0.000 1.021 221 E CA 0.028 56.427 56.400 -0.002 0.000 0.907 221 E CB 0.978 30.675 29.700 -0.004 0.000 0.974 221 E HN 0.190 nan 8.360 nan 0.000 0.489 222 L N -0.904 120.289 121.223 -0.050 0.000 2.638 222 L HA 0.092 4.432 4.340 0.000 0.000 0.195 222 L C 2.048 178.802 176.870 -0.192 0.000 1.065 222 L CA 0.157 54.916 54.840 -0.136 0.000 0.859 222 L CB -0.003 41.908 42.059 -0.246 0.000 1.269 222 L HN -0.061 nan 8.230 nan 0.000 0.484 223 V N 0.649 120.463 119.914 -0.167 0.000 2.270 223 V HA -0.260 3.860 4.120 0.000 0.000 0.245 223 V C 2.583 178.705 176.094 0.047 0.000 1.043 223 V CA 2.148 64.391 62.300 -0.095 0.000 1.014 223 V CB -0.587 31.196 31.823 -0.067 0.000 0.645 223 V HN 0.396 nan 8.190 nan 0.000 0.447 224 R N 0.594 121.115 120.500 0.036 0.000 2.115 224 R HA -0.205 4.135 4.340 0.000 0.000 0.239 224 R C -0.042 176.316 176.300 0.096 0.000 1.133 224 R CA 2.552 58.685 56.100 0.056 0.000 0.935 224 R CB -1.487 28.835 30.300 0.037 0.000 0.853 224 R HN 0.412 nan 8.270 nan 0.000 0.433 225 P HA -0.140 nan 4.420 nan 0.000 0.216 225 P C 0.787 178.224 177.300 0.228 0.000 1.150 225 P CA 1.251 64.444 63.100 0.156 0.000 0.837 225 P CB -0.091 31.712 31.700 0.171 0.000 0.786 226 F N -0.093 119.861 119.950 0.007 0.000 2.171 226 F HA -0.152 4.375 4.527 0.000 0.000 0.300 226 F C 2.331 178.129 175.800 -0.004 0.000 1.090 226 F CA 1.443 59.446 58.000 0.005 0.000 1.293 226 F CB -1.058 37.938 39.000 -0.006 0.000 1.013 226 F HN 0.009 nan 8.300 nan 0.000 0.486 227 Q N -0.479 119.429 119.800 0.179 0.000 2.096 227 Q HA -0.132 4.208 4.340 0.000 0.000 0.197 227 Q C 2.046 178.079 176.000 0.054 0.000 0.964 227 Q CA 1.247 57.101 55.803 0.085 0.000 0.838 227 Q CB -0.269 28.506 28.738 0.061 0.000 0.906 227 Q HN 0.473 nan 8.270 nan 0.000 0.444 228 E N 1.216 121.453 120.200 0.061 0.000 2.023 228 E HA -0.193 4.157 4.350 0.000 0.000 0.196 228 E C 2.124 178.743 176.600 0.032 0.000 1.003 228 E CA 1.508 57.933 56.400 0.043 0.000 0.809 228 E CB -0.287 29.441 29.700 0.046 0.000 0.755 228 E HN 0.490 nan 8.360 nan 0.000 0.449 229 I N -1.348 119.239 120.570 0.028 0.000 3.111 229 I HA -0.048 4.122 4.170 0.000 0.000 0.272 229 I C 0.071 176.186 176.117 -0.004 0.000 1.268 229 I CA 0.373 61.679 61.300 0.011 0.000 1.467 229 I CB -0.030 37.967 38.000 -0.006 0.000 1.087 229 I HN 0.053 nan 8.210 nan 0.000 0.467 230 Q N 2.033 121.828 119.800 -0.009 0.000 2.459 230 Q HA -0.140 4.200 4.340 0.000 0.000 0.322 230 Q C 0.035 176.005 176.000 -0.049 0.000 1.427 230 Q CA 0.534 56.326 55.803 -0.019 0.000 0.861 230 Q CB -1.421 27.315 28.738 -0.003 0.000 1.137 230 Q HN 0.749 nan 8.270 nan 0.000 0.394 231 I N 1.914 122.407 120.570 -0.128 0.000 2.598 231 I HA -0.026 4.144 4.170 0.000 0.000 0.284 231 I C 0.880 176.938 176.117 -0.098 0.000 1.140 231 I CA -0.050 61.147 61.300 -0.172 0.000 1.420 231 I CB 0.399 38.126 38.000 -0.455 0.000 1.387 231 I HN 0.302 nan 8.210 nan 0.000 0.553 232 D N 4.527 124.919 120.400 -0.014 0.000 2.451 232 D HA 0.105 4.745 4.640 0.000 0.000 0.259 232 D C 0.537 176.849 176.300 0.020 0.000 1.201 232 D CA -0.373 53.637 54.000 0.016 0.000 1.028 232 D CB 0.586 41.435 40.800 0.082 0.000 1.095 232 D HN 0.483 nan 8.370 nan 0.000 0.539 233 D N -1.012 119.403 120.400 0.025 0.000 2.133 233 D HA -0.163 4.477 4.640 0.000 0.000 0.195 233 D C 1.441 177.771 176.300 0.050 0.000 0.997 233 D CA 1.122 55.155 54.000 0.055 0.000 0.840 233 D CB -0.094 40.729 40.800 0.039 0.000 0.947 233 D HN 0.320 nan 8.370 nan 0.000 0.452 234 N N 0.565 119.223 118.700 -0.070 0.000 2.106 234 N HA -0.124 4.617 4.740 0.000 0.000 0.188 234 N C 1.653 177.018 175.510 -0.243 0.000 1.029 234 N CA 0.849 53.737 53.050 -0.271 0.000 0.848 234 N CB -0.227 37.811 38.487 -0.747 0.000 1.007 234 N HN 0.412 nan 8.380 nan 0.000 0.423 235 E N 0.072 120.179 120.200 -0.155 0.000 2.051 235 E HA -0.212 4.138 4.350 0.000 0.000 0.192 235 E C 1.851 178.438 176.600 -0.022 0.000 0.991 235 E CA 0.951 57.319 56.400 -0.053 0.000 0.799 235 E CB -0.313 29.404 29.700 0.027 0.000 0.748 235 E HN 0.458 nan 8.360 nan 0.000 0.449 236 Y N 1.338 121.566 120.300 -0.119 0.000 2.165 236 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 236 Y C 2.273 178.144 175.900 -0.049 0.000 1.155 236 Y CA 1.517 59.560 58.100 -0.094 0.000 1.164 236 Y CB -0.261 38.154 38.460 -0.074 0.000 0.978 236 Y HN 0.004 nan 8.280 nan 0.000 0.513 237 A N -0.587 122.177 122.820 -0.093 0.000 1.933 237 A HA -0.215 4.105 4.320 0.000 0.000 0.218 237 A C 2.308 179.838 177.584 -0.090 0.000 1.175 237 A CA 1.734 53.699 52.037 -0.121 0.000 0.628 237 A CB -1.599 17.427 19.000 0.045 0.000 0.814 237 A HN 0.673 nan 8.150 nan 0.000 0.444 238 C N -0.877 118.383 119.300 -0.067 0.000 2.453 238 C HA -0.026 4.434 4.460 0.000 0.000 0.277 238 C C 2.621 177.605 174.990 -0.011 0.000 1.262 238 C CA 0.912 59.925 59.018 -0.008 0.000 1.718 238 C CB -1.434 26.301 27.740 -0.007 0.000 2.031 238 C HN 0.634 nan 8.230 nan 0.000 0.480 239 L N 0.741 121.919 121.223 -0.075 0.000 2.042 239 L HA -0.213 4.128 4.340 0.000 0.000 0.210 239 L C 2.673 179.468 176.870 -0.126 0.000 1.076 239 L CA 1.688 56.484 54.840 -0.074 0.000 0.749 239 L CB -0.723 41.290 42.059 -0.076 0.000 0.893 239 L HN 0.435 nan 8.230 nan 0.000 0.432 240 K N 0.151 120.374 120.400 -0.295 0.000 2.032 240 K HA -0.212 4.108 4.320 0.000 0.000 0.209 240 K C 2.087 178.643 176.600 -0.073 0.000 1.048 240 K CA 1.601 57.656 56.287 -0.387 0.000 0.927 240 K CB -0.091 31.983 32.500 -0.710 0.000 0.712 240 K HN 0.287 nan 8.250 nan 0.000 0.441 241 A N 0.812 123.702 122.820 0.115 0.000 1.929 241 A HA -0.054 4.266 4.320 0.000 0.000 0.216 241 A C 2.036 179.830 177.584 0.350 0.000 1.176 241 A CA 1.049 53.296 52.037 0.350 0.000 0.628 241 A CB -0.428 18.839 19.000 0.444 0.000 0.816 241 A HN 0.328 nan 8.150 nan 0.000 0.444 242 I N -0.461 120.237 120.570 0.214 0.000 2.286 242 I HA -0.211 3.959 4.170 0.000 0.000 0.248 242 I C 2.279 178.467 176.117 0.119 0.000 1.115 242 I CA 1.018 62.427 61.300 0.182 0.000 1.392 242 I CB -0.173 37.890 38.000 0.105 0.000 1.065 242 I HN 0.151 nan 8.210 nan 0.000 0.418 243 V N 0.254 120.203 119.914 0.058 0.000 2.358 243 V HA -0.281 3.839 4.120 0.000 0.000 0.246 243 V C 2.197 178.282 176.094 -0.015 0.000 1.047 243 V CA 1.766 64.047 62.300 -0.032 0.000 1.035 243 V CB -0.594 31.211 31.823 -0.031 0.000 0.658 243 V HN 0.346 nan 8.190 nan 0.000 0.452 244 F N 0.246 120.156 119.950 -0.067 0.000 2.113 244 F HA -0.022 4.505 4.527 0.000 0.000 0.297 244 F C 1.229 176.936 175.800 -0.156 0.000 1.103 244 F CA 0.999 58.930 58.000 -0.115 0.000 1.248 244 F CB -0.162 38.728 39.000 -0.185 0.000 0.999 244 F HN 0.147 nan 8.300 nan 0.000 0.475 245 F N 1.729 121.807 119.950 0.213 0.000 2.659 245 F HA 0.155 4.682 4.527 0.000 0.000 0.360 245 F C 0.155 175.982 175.800 0.044 0.000 1.218 245 F CA -0.647 57.413 58.000 0.101 0.000 1.317 245 F CB -0.953 38.159 39.000 0.187 0.000 1.697 245 F HN -0.163 nan 8.300 nan 0.000 0.637 246 D N 3.651 124.110 120.400 0.098 0.000 2.359 246 D HA 0.171 4.811 4.640 0.000 0.000 0.230 246 D C -1.555 174.817 176.300 0.119 0.000 1.118 246 D CA -2.232 51.817 54.000 0.082 0.000 0.844 246 D CB 1.868 42.674 40.800 0.010 0.000 1.059 246 D HN 0.099 nan 8.370 nan 0.000 0.493 247 P HA -0.084 nan 4.420 nan 0.000 0.234 247 P C 0.617 177.970 177.300 0.088 0.000 1.167 247 P CA 0.504 63.663 63.100 0.098 0.000 0.763 247 P CB 0.337 32.090 31.700 0.088 0.000 0.835 248 D N -0.107 120.357 120.400 0.106 0.000 2.349 248 D HA 0.030 4.670 4.640 0.000 0.000 0.224 248 D C 0.547 176.910 176.300 0.104 0.000 1.029 248 D CA -0.217 53.846 54.000 0.105 0.000 0.879 248 D CB -0.566 40.311 40.800 0.128 0.000 0.906 248 D HN -0.006 nan 8.370 nan 0.000 0.528 249 A N 1.055 123.938 122.820 0.105 0.000 2.540 249 A HA 0.057 4.377 4.320 0.000 0.000 0.239 249 A C 0.557 178.157 177.584 0.027 0.000 1.061 249 A CA -0.333 51.741 52.037 0.061 0.000 0.758 249 A CB 0.019 19.044 19.000 0.043 0.000 0.991 249 A HN 0.261 nan 8.150 nan 0.000 0.502 250 K N 1.957 122.358 120.400 0.001 0.000 2.395 250 K HA 0.296 4.616 4.320 0.000 0.000 0.283 250 K C 1.017 177.615 176.600 -0.004 0.000 1.068 250 K CA 0.982 57.267 56.287 -0.004 0.000 1.039 250 K CB -0.447 32.040 32.500 -0.022 0.000 0.924 250 K HN 1.650 nan 8.250 nan 0.000 0.468 251 G N 3.682 112.484 108.800 0.003 0.000 2.157 251 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 251 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 251 G C 0.031 174.934 174.900 0.004 0.000 0.982 251 G CA -0.205 44.896 45.100 0.001 0.000 0.650 251 G HN 0.581 nan 8.290 nan 0.000 0.527 252 L N 2.116 123.345 121.223 0.011 0.000 2.477 252 L HA 0.231 4.571 4.340 0.000 0.000 0.272 252 L C 2.173 179.049 176.870 0.011 0.000 1.157 252 L CA 0.310 55.158 54.840 0.015 0.000 0.889 252 L CB 0.993 43.069 42.059 0.028 0.000 1.158 252 L HN 0.403 nan 8.230 nan 0.000 0.473 253 S N 0.991 116.694 115.700 0.005 0.000 2.399 253 S HA -0.144 4.326 4.470 0.000 0.000 0.231 253 S C 0.557 175.160 174.600 0.005 0.000 1.022 253 S CA 0.818 59.019 58.200 0.002 0.000 0.983 253 S CB -0.059 63.138 63.200 -0.005 0.000 0.803 253 S HN 0.747 nan 8.310 nan 0.000 0.480 254 D N 1.417 121.822 120.400 0.009 0.000 2.364 254 D HA 0.353 4.993 4.640 0.000 0.000 0.251 254 D C -1.962 174.350 176.300 0.021 0.000 1.282 254 D CA -2.025 51.982 54.000 0.011 0.000 0.927 254 D CB 1.568 42.371 40.800 0.005 0.000 1.267 254 D HN -0.032 nan 8.370 nan 0.000 0.531 255 P HA -0.133 nan 4.420 nan 0.000 0.218 255 P C 1.460 178.783 177.300 0.038 0.000 1.149 255 P CA 0.428 63.551 63.100 0.038 0.000 0.817 255 P CB 0.532 32.254 31.700 0.037 0.000 0.785 256 V N 1.330 121.257 119.914 0.022 0.000 2.343 256 V HA -0.219 3.901 4.120 0.000 0.000 0.247 256 V C 2.845 178.947 176.094 0.014 0.000 1.051 256 V CA 1.992 64.301 62.300 0.014 0.000 1.036 256 V CB -1.224 30.599 31.823 0.000 0.000 0.654 256 V HN 0.152 nan 8.190 nan 0.000 0.451 257 K N -0.174 120.234 120.400 0.012 0.000 2.103 257 K HA -0.186 4.134 4.320 0.000 0.000 0.207 257 K C 2.036 178.644 176.600 0.013 0.000 1.048 257 K CA 1.541 57.831 56.287 0.006 0.000 0.930 257 K CB -0.085 32.418 32.500 0.004 0.000 0.716 257 K HN 0.322 nan 8.250 nan 0.000 0.444 258 I N 1.380 121.977 120.570 0.044 0.000 2.286 258 I HA -0.203 3.967 4.170 0.000 0.000 0.245 258 I C 2.323 178.493 176.117 0.087 0.000 1.104 258 I CA 1.221 62.571 61.300 0.084 0.000 1.397 258 I CB -0.962 37.120 38.000 0.137 0.000 1.072 258 I HN 0.260 nan 8.210 nan 0.000 0.417 259 K N 1.274 121.722 120.400 0.079 0.000 2.152 259 K HA -0.181 4.140 4.320 0.000 0.000 0.206 259 K C 1.684 178.346 176.600 0.103 0.000 1.048 259 K CA 1.416 57.759 56.287 0.093 0.000 0.933 259 K CB 0.088 32.625 32.500 0.063 0.000 0.721 259 K HN 0.319 nan 8.250 nan 0.000 0.447 260 N N 0.445 119.179 118.700 0.057 0.000 2.300 260 N HA -0.076 4.664 4.740 0.000 0.000 0.179 260 N C 1.764 177.314 175.510 0.068 0.000 1.016 260 N CA 1.174 54.263 53.050 0.066 0.000 0.876 260 N CB -0.119 38.373 38.487 0.009 0.000 0.979 260 N HN 0.280 nan 8.380 nan 0.000 0.432 261 M N 0.545 120.129 119.600 -0.028 0.000 2.117 261 M HA -0.105 4.375 4.480 0.000 0.000 0.262 261 M C 2.301 178.532 176.300 -0.114 0.000 1.065 261 M CA 1.330 56.523 55.300 -0.178 0.000 1.114 261 M CB -0.178 32.160 32.600 -0.437 0.000 1.361 261 M HN 0.019 nan 8.290 nan 0.000 0.408 262 R N -0.075 120.445 120.500 0.032 0.000 2.115 262 R HA -0.145 4.195 4.340 0.000 0.000 0.230 262 R C 1.989 178.381 176.300 0.153 0.000 1.111 262 R CA 1.263 57.454 56.100 0.153 0.000 0.976 262 R CB -0.290 30.145 30.300 0.224 0.000 0.870 262 R HN 0.255 nan 8.270 nan 0.000 0.445 263 F N 1.602 121.571 119.950 0.032 0.000 2.134 263 F HA -0.166 4.361 4.527 0.000 0.000 0.299 263 F C 2.095 177.909 175.800 0.024 0.000 1.097 263 F CA 1.704 59.726 58.000 0.036 0.000 1.264 263 F CB -0.098 38.915 39.000 0.021 0.000 1.001 263 F HN 0.096 nan 8.300 nan 0.000 0.479 264 Q N -0.472 119.380 119.800 0.087 0.000 2.061 264 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 264 Q C 2.296 178.261 176.000 -0.059 0.000 0.984 264 Q CA 2.114 57.917 55.803 0.001 0.000 0.846 264 Q CB -0.570 28.175 28.738 0.012 0.000 0.902 264 Q HN 0.330 nan 8.270 nan 0.000 0.421 265 V N 0.940 120.844 119.914 -0.017 0.000 2.343 265 V HA -0.294 3.827 4.120 0.000 0.000 0.247 265 V C 2.265 178.345 176.094 -0.024 0.000 1.051 265 V CA 1.840 64.148 62.300 0.014 0.000 1.036 265 V CB -0.680 31.209 31.823 0.110 0.000 0.654 265 V HN 0.381 nan 8.190 nan 0.000 0.451 266 Q N -0.628 119.134 119.800 -0.063 0.000 2.014 266 Q HA -0.220 4.120 4.340 0.000 0.000 0.207 266 Q C 2.387 178.248 176.000 -0.230 0.000 0.993 266 Q CA 2.016 57.765 55.803 -0.090 0.000 0.850 266 Q CB -0.150 28.463 28.738 -0.208 0.000 0.916 266 Q HN 0.471 nan 8.270 nan 0.000 0.417 267 I N 0.050 120.380 120.570 -0.398 0.000 2.127 267 I HA -0.211 3.959 4.170 0.000 0.000 0.241 267 I C 2.399 178.382 176.117 -0.223 0.000 1.075 267 I CA 1.694 62.775 61.300 -0.365 0.000 1.334 267 I CB -1.820 35.978 38.000 -0.336 0.000 1.040 267 I HN 0.349 nan 8.210 nan 0.000 0.405 268 G N 1.204 109.921 108.800 -0.140 0.000 2.513 268 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 268 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 268 G C 1.753 176.622 174.900 -0.051 0.000 1.160 268 G CA 1.171 46.230 45.100 -0.069 0.000 0.767 268 G HN 0.350 nan 8.290 nan 0.000 0.571 269 L N 0.601 121.785 121.223 -0.066 0.000 2.017 269 L HA 0.044 4.384 4.340 0.000 0.000 0.208 269 L C 2.623 179.421 176.870 -0.120 0.000 1.073 269 L CA 2.705 57.535 54.840 -0.017 0.000 0.745 269 L CB -0.688 41.423 42.059 0.086 0.000 0.894 269 L HN 0.466 nan 8.230 nan 0.000 0.432 270 E N -0.958 118.963 120.200 -0.466 0.000 2.072 270 E HA -0.228 4.122 4.350 0.000 0.000 0.191 270 E C 1.684 178.095 176.600 -0.314 0.000 0.985 270 E CA 1.320 57.286 56.400 -0.724 0.000 0.801 270 E CB -0.018 29.005 29.700 -1.129 0.000 0.750 270 E HN 0.540 nan 8.360 nan 0.000 0.452 271 D N -0.056 120.222 120.400 -0.203 0.000 2.087 271 D HA -0.216 4.424 4.640 0.000 0.000 0.192 271 D C 1.726 177.997 176.300 -0.048 0.000 0.993 271 D CA 1.298 55.234 54.000 -0.107 0.000 0.828 271 D CB -0.785 39.976 40.800 -0.065 0.000 0.968 271 D HN 0.284 nan 8.370 nan 0.000 0.448 272 Y N 1.520 121.758 120.300 -0.103 0.000 2.132 272 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 272 Y C 2.267 178.134 175.900 -0.056 0.000 1.193 272 Y CA 1.582 59.644 58.100 -0.062 0.000 1.157 272 Y CB -0.409 38.025 38.460 -0.042 0.000 0.966 272 Y HN -0.031 nan 8.280 nan 0.000 0.511 273 I N 0.269 120.834 120.570 -0.008 0.000 2.286 273 I HA -0.325 3.846 4.170 0.000 0.000 0.248 273 I C 1.743 177.782 176.117 -0.131 0.000 1.115 273 I CA 1.327 62.587 61.300 -0.067 0.000 1.392 273 I CB -0.516 37.505 38.000 0.035 0.000 1.065 273 I HN 0.312 nan 8.210 nan 0.000 0.418 274 N N 0.733 119.358 118.700 -0.126 0.000 2.459 274 N HA -0.130 4.610 4.740 0.000 0.000 0.181 274 N C 1.012 176.449 175.510 -0.122 0.000 1.046 274 N CA 0.924 53.908 53.050 -0.111 0.000 0.904 274 N CB -0.307 38.118 38.487 -0.102 0.000 0.964 274 N HN 0.341 nan 8.380 nan 0.000 0.444 275 D N 0.448 120.747 120.400 -0.167 0.000 2.378 275 D HA -0.039 4.601 4.640 0.000 0.000 0.227 275 D C 0.861 177.061 176.300 -0.165 0.000 1.012 275 D CA 0.361 54.262 54.000 -0.165 0.000 0.905 275 D CB 0.315 40.990 40.800 -0.208 0.000 0.895 275 D HN 0.233 nan 8.370 nan 0.000 0.532 276 R N 0.485 120.887 120.500 -0.163 0.000 2.583 276 R HA 0.141 4.481 4.340 0.000 0.000 0.268 276 R C 1.017 177.279 176.300 -0.063 0.000 1.101 276 R CA -0.029 56.002 56.100 -0.114 0.000 1.180 276 R CB 0.509 30.751 30.300 -0.098 0.000 1.128 276 R HN -0.013 nan 8.270 nan 0.000 0.568 277 Q N 0.440 120.232 119.800 -0.013 0.000 2.155 277 Q HA 0.141 4.481 4.340 0.000 0.000 0.220 277 Q C -0.259 175.794 176.000 0.089 0.000 0.819 277 Q CA -0.059 55.756 55.803 0.020 0.000 1.032 277 Q CB 0.836 29.598 28.738 0.040 0.000 1.151 277 Q HN 0.668 nan 8.270 nan 0.000 0.487 278 Y N -0.598 119.684 120.300 -0.031 0.000 2.811 278 Y HA 0.116 4.666 4.550 0.000 0.000 0.256 278 Y C 0.267 176.159 175.900 -0.014 0.000 1.135 278 Y CA 0.216 58.304 58.100 -0.020 0.000 1.178 278 Y CB 0.746 39.195 38.460 -0.018 0.000 1.385 278 Y HN 0.148 nan 8.280 nan 0.000 0.498 279 D N -0.261 120.148 120.400 0.016 0.000 2.395 279 D HA 0.151 4.791 4.640 0.000 0.000 0.226 279 D C 1.197 177.481 176.300 -0.027 0.000 1.146 279 D CA 0.469 54.471 54.000 0.003 0.000 0.830 279 D CB 0.255 41.098 40.800 0.072 0.000 0.958 279 D HN 0.107 nan 8.370 nan 0.000 0.501 280 S N -0.314 115.344 115.700 -0.070 0.000 2.537 280 S HA -0.072 4.398 4.470 0.000 0.000 0.240 280 S C 1.057 175.633 174.600 -0.040 0.000 0.981 280 S CA 0.289 58.456 58.200 -0.055 0.000 0.948 280 S CB -0.106 63.045 63.200 -0.082 0.000 0.759 280 S HN 0.274 nan 8.310 nan 0.000 0.531 281 R N -0.127 120.334 120.500 -0.065 0.000 2.215 281 R HA 0.417 4.757 4.340 0.000 0.000 0.337 281 R C 0.934 177.228 176.300 -0.010 0.000 1.010 281 R CA 0.603 56.674 56.100 -0.050 0.000 0.871 281 R CB 0.077 30.315 30.300 -0.103 0.000 1.134 281 R HN 0.246 nan 8.270 nan 0.000 0.477 282 G N 3.550 112.362 108.800 0.019 0.000 2.225 282 G HA2 -0.360 3.600 3.960 0.000 0.000 0.254 282 G HA3 -0.360 3.600 3.960 0.000 0.000 0.254 282 G C 0.909 175.831 174.900 0.037 0.000 0.988 282 G CA 0.447 45.562 45.100 0.024 0.000 0.625 282 G HN 0.634 nan 8.290 nan 0.000 0.527 283 R N -0.519 120.016 120.500 0.058 0.000 2.070 283 R HA 0.044 4.384 4.340 0.000 0.000 0.232 283 R C 2.300 178.669 176.300 0.115 0.000 1.138 283 R CA 2.141 58.284 56.100 0.073 0.000 0.936 283 R CB -0.493 29.854 30.300 0.077 0.000 0.839 283 R HN 0.470 nan 8.270 nan 0.000 0.429 284 F N 0.844 120.790 119.950 -0.007 0.000 2.154 284 F HA -0.076 4.451 4.527 0.000 0.000 0.301 284 F C 1.848 177.645 175.800 -0.005 0.000 1.087 284 F CA 1.812 59.810 58.000 -0.004 0.000 1.274 284 F CB -0.840 38.156 39.000 -0.008 0.000 1.009 284 F HN 0.147 nan 8.300 nan 0.000 0.485 285 G N -0.302 108.430 108.800 -0.113 0.000 2.394 285 G HA2 -0.178 3.782 3.960 0.000 0.000 0.214 285 G HA3 -0.178 3.782 3.960 0.000 0.000 0.214 285 G C 1.565 176.371 174.900 -0.156 0.000 1.176 285 G CA 0.533 45.509 45.100 -0.207 0.000 0.786 285 G HN 0.306 nan 8.290 nan 0.000 0.533 286 E N 0.454 120.612 120.200 -0.072 0.000 2.118 286 E HA -0.069 4.281 4.350 0.000 0.000 0.195 286 E C 2.640 179.206 176.600 -0.056 0.000 0.992 286 E CA 0.505 56.878 56.400 -0.045 0.000 0.804 286 E CB -0.252 29.442 29.700 -0.010 0.000 0.741 286 E HN 0.422 nan 8.360 nan 0.000 0.458 287 L N 0.291 121.469 121.223 -0.076 0.000 2.027 287 L HA -0.162 4.178 4.340 0.000 0.000 0.206 287 L C 2.614 179.422 176.870 -0.104 0.000 1.074 287 L CA 0.846 55.643 54.840 -0.072 0.000 0.745 287 L CB -0.434 41.600 42.059 -0.043 0.000 0.898 287 L HN 0.125 nan 8.230 nan 0.000 0.433 288 L N -0.443 120.647 121.223 -0.221 0.000 2.083 288 L HA -0.222 4.118 4.340 0.000 0.000 0.209 288 L C 2.258 179.054 176.870 -0.123 0.000 1.083 288 L CA 1.003 55.714 54.840 -0.214 0.000 0.752 288 L CB -0.394 41.441 42.059 -0.373 0.000 0.899 288 L HN 0.307 nan 8.230 nan 0.000 0.433 289 L N -0.368 120.790 121.223 -0.108 0.000 2.633 289 L HA -0.151 4.189 4.340 0.000 0.000 0.235 289 L C 1.930 178.784 176.870 -0.027 0.000 1.163 289 L CA -0.029 54.773 54.840 -0.063 0.000 0.859 289 L CB -0.089 41.938 42.059 -0.055 0.000 0.973 289 L HN 0.264 nan 8.230 nan 0.000 0.451 290 L N -0.897 120.319 121.223 -0.011 0.000 2.446 290 L HA -0.006 4.334 4.340 0.000 0.000 0.219 290 L C 2.025 178.913 176.870 0.031 0.000 1.116 290 L CA 1.207 56.070 54.840 0.038 0.000 0.844 290 L CB -0.117 42.001 42.059 0.097 0.000 0.970 290 L HN 0.188 nan 8.230 nan 0.000 0.457 291 L N -0.362 120.863 121.223 0.003 0.000 2.141 291 L HA -0.095 4.245 4.340 0.000 0.000 0.209 291 L C -0.377 176.487 176.870 -0.010 0.000 1.094 291 L CA 0.861 55.700 54.840 -0.001 0.000 0.763 291 L CB -1.609 40.439 42.059 -0.019 0.000 0.908 291 L HN 0.225 nan 8.230 nan 0.000 0.437 292 P HA -0.044 nan 4.420 nan 0.000 0.222 292 P C 1.558 178.832 177.300 -0.043 0.000 1.153 292 P CA 1.033 64.105 63.100 -0.047 0.000 0.798 292 P CB 0.093 31.760 31.700 -0.055 0.000 0.796 293 T N 0.161 114.704 114.554 -0.019 0.000 2.737 293 T HA -0.109 4.241 4.350 0.000 0.000 0.265 293 T C 1.641 176.344 174.700 0.004 0.000 1.038 293 T CA 0.872 62.967 62.100 -0.009 0.000 1.144 293 T CB -0.928 67.944 68.868 0.006 0.000 0.866 293 T HN -0.010 nan 8.240 nan 0.000 0.434 294 L N 1.337 122.572 121.223 0.019 0.000 2.042 294 L HA -0.114 4.226 4.340 0.000 0.000 0.210 294 L C 2.495 179.403 176.870 0.063 0.000 1.076 294 L CA 1.855 56.717 54.840 0.036 0.000 0.749 294 L CB -0.836 41.249 42.059 0.044 0.000 0.893 294 L HN 0.263 nan 8.230 nan 0.000 0.432 295 Q N -1.358 118.471 119.800 0.049 0.000 2.020 295 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 295 Q C 2.405 178.432 176.000 0.045 0.000 0.982 295 Q CA 2.094 57.941 55.803 0.074 0.000 0.838 295 Q CB -0.206 28.514 28.738 -0.030 0.000 0.899 295 Q HN 0.654 nan 8.270 nan 0.000 0.423 296 S N 0.190 115.862 115.700 -0.047 0.000 2.359 296 S HA -0.181 4.289 4.470 0.000 0.000 0.223 296 S C 1.896 176.537 174.600 0.068 0.000 1.039 296 S CA 1.603 59.777 58.200 -0.044 0.000 1.042 296 S CB -0.423 62.743 63.200 -0.057 0.000 0.915 296 S HN 0.460 nan 8.310 nan 0.000 0.439 297 I N 1.058 121.664 120.570 0.060 0.000 2.361 297 I HA -0.132 4.038 4.170 0.000 0.000 0.251 297 I C 2.519 178.704 176.117 0.113 0.000 1.133 297 I CA 1.391 62.732 61.300 0.069 0.000 1.413 297 I CB -0.790 37.230 38.000 0.034 0.000 1.073 297 I HN 0.348 nan 8.210 nan 0.000 0.424 298 T N -0.413 114.239 114.554 0.162 0.000 2.777 298 T HA -0.161 4.189 4.350 0.000 0.000 0.266 298 T C 1.394 176.239 174.700 0.242 0.000 1.040 298 T CA 1.225 63.438 62.100 0.189 0.000 1.141 298 T CB -0.298 68.707 68.868 0.227 0.000 0.868 298 T HN 0.343 nan 8.240 nan 0.000 0.444 299 W N 1.864 123.176 121.300 0.020 0.000 2.363 299 W HA 0.020 4.680 4.660 0.000 0.000 0.296 299 W C 2.590 179.117 176.519 0.013 0.000 1.212 299 W CA 0.264 57.620 57.345 0.017 0.000 1.260 299 W CB -0.715 28.755 29.460 0.017 0.000 1.131 299 W HN 0.325 nan 8.180 nan 0.000 0.530 300 Q N -0.102 119.836 119.800 0.231 0.000 2.079 300 Q HA -0.226 4.114 4.340 0.000 0.000 0.200 300 Q C 2.307 178.359 176.000 0.086 0.000 0.974 300 Q CA 1.876 57.756 55.803 0.128 0.000 0.840 300 Q CB -0.435 28.356 28.738 0.088 0.000 0.898 300 Q HN 0.315 nan 8.270 nan 0.000 0.430 301 M N -0.006 119.642 119.600 0.080 0.000 2.117 301 M HA -0.172 4.308 4.480 0.000 0.000 0.262 301 M C 1.790 178.114 176.300 0.040 0.000 1.065 301 M CA 1.488 56.821 55.300 0.055 0.000 1.114 301 M CB -0.026 32.602 32.600 0.046 0.000 1.361 301 M HN 0.263 nan 8.290 nan 0.000 0.408 302 I N 0.089 120.672 120.570 0.021 0.000 2.252 302 I HA -0.259 3.911 4.170 0.000 0.000 0.245 302 I C 2.144 178.252 176.117 -0.014 0.000 1.102 302 I CA 1.391 62.675 61.300 -0.026 0.000 1.385 302 I CB -0.533 37.404 38.000 -0.106 0.000 1.064 302 I HN 0.396 nan 8.210 nan 0.000 0.414 303 E N 0.400 120.604 120.200 0.006 0.000 2.085 303 E HA -0.318 4.032 4.350 0.000 0.000 0.194 303 E C 2.157 178.817 176.600 0.100 0.000 0.994 303 E CA 1.338 57.758 56.400 0.033 0.000 0.801 303 E CB -0.089 29.641 29.700 0.051 0.000 0.743 303 E HN 0.461 nan 8.360 nan 0.000 0.453 304 Q N 0.530 120.399 119.800 0.115 0.000 2.084 304 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 304 Q C 2.173 178.303 176.000 0.217 0.000 0.978 304 Q CA 1.217 57.159 55.803 0.231 0.000 0.844 304 Q CB -0.008 28.819 28.738 0.147 0.000 0.898 304 Q HN 0.304 nan 8.270 nan 0.000 0.426 305 I N 0.513 121.127 120.570 0.073 0.000 2.286 305 I HA -0.266 3.904 4.170 0.000 0.000 0.248 305 I C 2.449 178.538 176.117 -0.047 0.000 1.115 305 I CA 1.044 62.339 61.300 -0.007 0.000 1.392 305 I CB -0.202 37.787 38.000 -0.019 0.000 1.065 305 I HN 0.303 nan 8.210 nan 0.000 0.418 306 Q N 1.079 120.877 119.800 -0.002 0.000 2.167 306 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 306 Q C 1.922 177.926 176.000 0.007 0.000 0.970 306 Q CA 1.831 57.631 55.803 -0.006 0.000 0.855 306 Q CB -0.399 28.342 28.738 0.005 0.000 0.911 306 Q HN 0.608 nan 8.270 nan 0.000 0.438 307 F N -1.670 118.264 119.950 -0.026 0.000 2.147 307 F HA 0.028 4.555 4.527 0.000 0.000 0.291 307 F C 1.794 177.601 175.800 0.012 0.000 1.093 307 F CA 0.861 58.831 58.000 -0.051 0.000 1.263 307 F CB -0.917 37.959 39.000 -0.206 0.000 1.036 307 F HN -0.120 nan 8.300 nan 0.000 0.481 308 V N 1.624 120.480 119.914 -1.763 0.000 2.439 308 V HA -0.342 3.778 4.120 0.000 0.000 0.253 308 V C 2.668 178.439 176.094 -0.538 0.000 1.074 308 V CA 2.470 63.967 62.300 -1.339 0.000 1.076 308 V CB -0.828 30.639 31.823 -0.594 0.000 0.664 308 V HN 0.535 nan 8.190 nan 0.000 0.461 309 K N -0.478 119.729 120.400 -0.323 0.000 2.021 309 K HA -0.062 4.258 4.320 0.000 0.000 0.205 309 K C 2.083 178.637 176.600 -0.078 0.000 1.047 309 K CA 1.296 57.493 56.287 -0.150 0.000 0.943 309 K CB -0.160 32.283 32.500 -0.095 0.000 0.725 309 K HN 0.399 nan 8.250 nan 0.000 0.439 310 L N 0.456 121.676 121.223 -0.005 0.000 2.362 310 L HA -0.055 4.285 4.340 0.000 0.000 0.219 310 L C 0.818 177.740 176.870 0.087 0.000 1.134 310 L CA 0.456 55.340 54.840 0.072 0.000 0.807 310 L CB 0.031 42.180 42.059 0.150 0.000 0.927 310 L HN 0.136 nan 8.230 nan 0.000 0.447 311 F N -0.157 119.702 119.950 -0.151 0.000 2.819 311 F HA 0.288 4.815 4.527 0.000 0.000 0.294 311 F C 1.708 177.446 175.800 -0.103 0.000 1.166 311 F CA -0.230 57.722 58.000 -0.081 0.000 1.374 311 F CB -0.479 38.522 39.000 0.001 0.000 0.956 311 F HN 0.064 nan 8.300 nan 0.000 0.509 312 G N 0.349 109.143 108.800 -0.010 0.000 2.243 312 G HA2 -0.442 3.518 3.960 0.000 0.000 0.276 312 G HA3 -0.442 3.518 3.960 0.000 0.000 0.276 312 G C 1.529 176.408 174.900 -0.035 0.000 0.997 312 G CA 1.094 46.173 45.100 -0.036 0.000 0.693 312 G HN 0.422 nan 8.290 nan 0.000 0.529 313 M N -1.250 118.319 119.600 -0.051 0.000 2.065 313 M HA 0.038 4.518 4.480 0.000 0.000 0.259 313 M C 1.094 177.360 176.300 -0.056 0.000 1.069 313 M CA 1.830 57.103 55.300 -0.045 0.000 1.110 313 M CB 0.021 32.568 32.600 -0.088 0.000 1.328 313 M HN 0.124 nan 8.290 nan 0.000 0.405 314 V N -0.745 119.115 119.914 -0.091 0.000 3.074 314 V HA 0.527 4.647 4.120 0.000 0.000 0.314 314 V C -0.075 175.978 176.094 -0.068 0.000 1.117 314 V CA -1.136 61.122 62.300 -0.070 0.000 1.014 314 V CB 1.646 33.425 31.823 -0.075 0.000 1.057 314 V HN 0.180 nan 8.190 nan 0.000 0.438 315 K N 1.792 122.160 120.400 -0.053 0.000 2.201 315 K HA 0.781 5.101 4.320 0.000 0.000 0.278 315 K C -0.992 175.578 176.600 -0.049 0.000 1.027 315 K CA -0.283 55.976 56.287 -0.048 0.000 0.909 315 K CB 0.928 33.405 32.500 -0.038 0.000 1.062 315 K HN 0.586 nan 8.250 nan 0.000 0.465 316 I N 2.727 123.268 120.570 -0.048 0.000 2.339 316 I HA 0.145 4.315 4.170 0.000 0.000 0.290 316 I C 0.467 176.562 176.117 -0.036 0.000 0.994 316 I CA -0.336 60.937 61.300 -0.045 0.000 1.191 316 I CB 1.782 39.752 38.000 -0.050 0.000 1.343 316 I HN 0.923 nan 8.210 nan 0.000 0.458 317 D N 3.701 124.081 120.400 -0.033 0.000 2.261 317 D HA -0.157 4.483 4.640 0.000 0.000 0.233 317 D C 0.827 177.112 176.300 -0.025 0.000 1.348 317 D CA 1.094 55.078 54.000 -0.027 0.000 0.886 317 D CB 0.580 41.365 40.800 -0.024 0.000 1.227 317 D HN 0.544 nan 8.370 nan 0.000 0.498 318 N N -0.858 117.830 118.700 -0.021 0.000 2.392 318 N HA 0.075 4.815 4.740 0.000 0.000 0.177 318 N C 0.770 176.270 175.510 -0.018 0.000 1.066 318 N CA -0.119 52.919 53.050 -0.019 0.000 0.895 318 N CB 0.155 38.633 38.487 -0.015 0.000 0.988 318 N HN 0.247 nan 8.380 nan 0.000 0.457 319 L N 0.261 121.473 121.223 -0.017 0.000 2.477 319 L HA 0.270 4.610 4.340 0.000 0.000 0.220 319 L C 1.195 178.054 176.870 -0.019 0.000 1.106 319 L CA 0.884 55.715 54.840 -0.015 0.000 0.851 319 L CB -0.060 41.992 42.059 -0.012 0.000 0.994 319 L HN 0.167 nan 8.230 nan 0.000 0.462 320 L N -1.490 119.719 121.223 -0.023 0.000 2.095 320 L HA -0.128 4.212 4.340 0.000 0.000 0.204 320 L C 2.374 179.225 176.870 -0.032 0.000 1.080 320 L CA 0.900 55.724 54.840 -0.027 0.000 0.759 320 L CB -0.361 41.680 42.059 -0.030 0.000 0.914 320 L HN 0.291 nan 8.230 nan 0.000 0.439 321 Q N -0.038 119.743 119.800 -0.032 0.000 2.119 321 Q HA -0.204 4.136 4.340 0.000 0.000 0.201 321 Q C 2.069 178.048 176.000 -0.035 0.000 0.972 321 Q CA 1.424 57.206 55.803 -0.035 0.000 0.847 321 Q CB 0.006 28.725 28.738 -0.032 0.000 0.903 321 Q HN 0.518 nan 8.270 nan 0.000 0.433 322 E N 0.007 120.191 120.200 -0.027 0.000 2.072 322 E HA -0.116 4.234 4.350 0.000 0.000 0.191 322 E C 1.864 178.447 176.600 -0.028 0.000 0.985 322 E CA 1.013 57.398 56.400 -0.024 0.000 0.801 322 E CB 0.067 29.758 29.700 -0.015 0.000 0.750 322 E HN 0.386 nan 8.360 nan 0.000 0.452 323 M N -0.228 119.356 119.600 -0.026 0.000 2.545 323 M HA 0.073 4.553 4.480 0.000 0.000 0.264 323 M C 2.034 178.309 176.300 -0.041 0.000 1.155 323 M CA 0.546 55.830 55.300 -0.027 0.000 1.162 323 M CB 0.400 32.990 32.600 -0.016 0.000 1.330 323 M HN 0.070 nan 8.290 nan 0.000 0.479 324 L N -0.503 120.694 121.223 -0.044 0.000 2.316 324 L HA 0.068 4.409 4.340 0.000 0.000 0.207 324 L C 1.885 178.707 176.870 -0.080 0.000 1.070 324 L CA 0.612 55.419 54.840 -0.056 0.000 0.820 324 L CB 0.057 42.091 42.059 -0.042 0.000 0.992 324 L HN 0.283 nan 8.230 nan 0.000 0.466 325 L N -1.365 119.815 121.223 -0.070 0.000 2.546 325 L HA 0.424 4.764 4.340 0.000 0.000 0.182 325 L C 0.550 177.374 176.870 -0.078 0.000 1.167 325 L CA 0.461 55.254 54.840 -0.079 0.000 0.845 325 L CB 0.018 42.041 42.059 -0.061 0.000 1.134 325 L HN 0.183 nan 8.230 nan 0.000 0.500 326 G N -0.240 108.525 108.800 -0.059 0.000 1.968 326 G HA2 0.426 4.386 3.960 0.000 0.000 0.183 326 G HA3 0.426 4.386 3.960 0.000 0.000 0.183 326 G C -0.831 174.046 174.900 -0.038 0.000 1.665 326 G CA -0.240 44.829 45.100 -0.052 0.000 1.015 326 G HN 0.496 nan 8.290 nan 0.000 0.624 327 G N 0.000 108.781 108.800 -0.032 0.000 5.446 327 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 327 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 327 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 327 G HN 0.000 nan 8.290 nan 0.000 0.925