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 3f4c_1_A DATA FIRST_RESID 101 DATA SEQUENCE KTVETVLGPV PVEQLGKTLI HEHFLFGYPG FQGDVTRGTF REDEALRVAV DATA SEQUENCE EAAEKMKRHG IQTVVDPTPN DCGRNPAFLR RVAEETGLNI ICATGYYYEG DATA SEQUENCE EGAPPYFQFR RLLGTAEDDI YDMFMAELTE GIADTGIKAG VIXLASSKGR DATA SEQUENCE ITEYEKMFFR AAARAQKETG AVIITHTQEG TMGPEQAAYL LEHGADPKKI DATA SEQUENCE VIGHMCGNTD PDYHRKTLAY GVYIAFDRFG IQGMVGAPTD EERVRTLLAL DATA SEQUENCE LRDGYEKQIM LSHDTVNVWL GRPFTLPEPF AEMMKNWHVE HLFVNIIPAL DATA SEQUENCE KNEGIRDEVL EQMFIGNPAA LFSA 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 101 K HA 0.000 nan 4.320 nan 0.000 0.191 101 K C 0.000 176.617 176.600 0.029 0.000 0.988 101 K CA 0.000 56.308 56.287 0.035 0.000 0.838 101 K CB 0.000 32.516 32.500 0.027 0.000 1.064 102 T N -1.541 113.027 114.554 0.023 0.000 2.940 102 T HA 0.725 4.952 4.350 -0.206 0.000 0.288 102 T C -0.647 174.056 174.700 0.005 0.000 1.045 102 T CA -0.676 61.426 62.100 0.004 0.000 1.018 102 T CB 2.336 71.201 68.868 -0.006 0.000 1.151 102 T HN 0.175 nan 8.240 nan 0.000 0.529 103 V N 0.306 120.197 119.914 -0.039 0.000 2.841 103 V HA 0.477 4.473 4.120 -0.206 0.000 0.310 103 V C -1.103 174.941 176.094 -0.084 0.000 1.090 103 V CA -0.851 61.413 62.300 -0.060 0.000 0.930 103 V CB 2.000 33.705 31.823 -0.197 0.000 1.014 103 V HN 0.995 nan 8.190 nan 0.000 0.425 104 E N 3.702 123.869 120.200 -0.054 0.000 2.324 104 E HA 0.319 4.546 4.350 -0.206 0.000 0.271 104 E C 0.216 176.767 176.600 -0.081 0.000 1.028 104 E CA 0.201 56.570 56.400 -0.052 0.000 0.890 104 E CB 1.273 30.960 29.700 -0.022 0.000 1.004 104 E HN 0.938 nan 8.360 nan 0.000 0.431 105 T N -2.287 112.219 114.554 -0.079 0.000 2.841 105 T HA 0.296 4.522 4.350 -0.206 0.000 0.276 105 T C 1.298 175.961 174.700 -0.062 0.000 1.003 105 T CA -0.302 61.747 62.100 -0.086 0.000 0.995 105 T CB 0.765 69.575 68.868 -0.097 0.000 1.260 105 T HN 0.152 nan 8.240 nan 0.000 0.581 106 V N -0.921 118.953 119.914 -0.067 0.000 3.305 106 V HA 0.268 4.265 4.120 -0.206 0.000 0.269 106 V C 1.338 177.396 176.094 -0.060 0.000 1.157 106 V CA 0.941 63.206 62.300 -0.059 0.000 1.157 106 V CB -1.256 30.521 31.823 -0.077 0.000 0.772 106 V HN 0.713 nan 8.190 nan 0.000 0.498 107 L N 1.122 122.307 121.223 -0.063 0.000 3.014 107 L HA 0.718 4.934 4.340 -0.206 0.000 0.263 107 L C 0.938 177.781 176.870 -0.046 0.000 1.207 107 L CA 0.334 55.140 54.840 -0.057 0.000 1.017 107 L CB -0.007 42.013 42.059 -0.065 0.000 1.360 107 L HN 0.624 nan 8.230 nan 0.000 0.560 108 G N 0.935 109.709 108.800 -0.043 0.000 2.462 108 G HA2 -0.114 3.723 3.960 -0.206 0.000 0.685 108 G HA3 -0.114 3.723 3.960 -0.206 0.000 0.685 108 G C -3.098 171.778 174.900 -0.041 0.000 1.295 108 G CA -1.104 43.975 45.100 -0.035 0.000 0.941 108 G HN -0.116 nan 8.290 nan 0.000 0.554 109 P HA 0.461 nan 4.420 nan 0.000 0.271 109 P C -0.401 176.874 177.300 -0.042 0.000 1.216 109 P CA 0.002 63.081 63.100 -0.036 0.000 0.776 109 P CB 1.466 33.154 31.700 -0.021 0.000 0.881 110 V N 5.387 125.268 119.914 -0.056 0.000 2.577 110 V HA 0.296 4.292 4.120 -0.206 0.000 0.303 110 V C -2.332 173.732 176.094 -0.049 0.000 1.042 110 V CA -2.311 59.955 62.300 -0.057 0.000 0.872 110 V CB 2.022 33.798 31.823 -0.078 0.000 0.998 110 V HN 0.431 nan 8.190 nan 0.000 0.423 111 P HA 0.053 nan 4.420 nan 0.000 0.264 111 P C 1.038 178.327 177.300 -0.019 0.000 1.193 111 P CA 0.233 63.324 63.100 -0.016 0.000 0.763 111 P CB 0.741 32.437 31.700 -0.008 0.000 0.810 112 V N 3.090 123.003 119.914 -0.002 0.000 2.469 112 V HA -0.237 3.759 4.120 -0.206 0.000 0.251 112 V C 1.623 177.732 176.094 0.025 0.000 1.064 112 V CA 1.908 64.217 62.300 0.014 0.000 1.066 112 V CB -1.092 30.773 31.823 0.070 0.000 0.667 112 V HN 0.566 nan 8.190 nan 0.000 0.461 113 E N -0.123 120.091 120.200 0.023 0.000 2.478 113 E HA -0.106 4.120 4.350 -0.206 0.000 0.198 113 E C 1.854 178.462 176.600 0.014 0.000 1.046 113 E CA 0.453 56.868 56.400 0.025 0.000 0.870 113 E CB -0.171 29.542 29.700 0.022 0.000 0.818 113 E HN 0.691 nan 8.360 nan 0.000 0.527 114 Q N -0.501 119.300 119.800 0.000 0.000 2.247 114 Q HA 0.227 4.443 4.340 -0.206 0.000 0.211 114 Q C 1.407 177.398 176.000 -0.015 0.000 0.861 114 Q CA -0.127 55.672 55.803 -0.008 0.000 0.949 114 Q CB 0.480 29.208 28.738 -0.017 0.000 1.115 114 Q HN 0.287 nan 8.270 nan 0.000 0.507 115 L N 0.054 121.269 121.223 -0.014 0.000 2.093 115 L HA -0.044 4.173 4.340 -0.206 0.000 0.208 115 L C 1.413 178.291 176.870 0.013 0.000 1.085 115 L CA 0.954 55.781 54.840 -0.021 0.000 0.755 115 L CB -0.992 41.046 42.059 -0.035 0.000 0.904 115 L HN 0.395 nan 8.230 nan 0.000 0.435 116 G N 0.449 109.268 108.800 0.031 0.000 2.574 116 G HA2 -0.387 3.450 3.960 -0.206 0.000 0.282 116 G HA3 -0.387 3.450 3.960 -0.206 0.000 0.282 116 G C 0.091 175.037 174.900 0.077 0.000 1.257 116 G CA 0.045 45.171 45.100 0.044 0.000 0.956 116 G HN 0.271 nan 8.290 nan 0.000 0.560 117 K N 1.210 121.655 120.400 0.075 0.000 2.419 117 K HA 0.353 4.550 4.320 -0.206 0.000 0.282 117 K C -0.234 176.461 176.600 0.158 0.000 1.056 117 K CA 0.846 57.207 56.287 0.123 0.000 1.035 117 K CB -0.250 32.274 32.500 0.040 0.000 0.921 117 K HN 0.482 nan 8.250 nan 0.000 0.472 118 T N 4.652 119.354 114.554 0.247 0.000 2.829 118 T HA 0.356 4.582 4.350 -0.206 0.000 0.280 118 T C -0.362 174.538 174.700 0.333 0.000 0.999 118 T CA -0.681 61.560 62.100 0.237 0.000 0.983 118 T CB 0.921 69.897 68.868 0.180 0.000 0.968 118 T HN 0.393 nan 8.240 nan 0.000 0.446 119 L N 3.551 124.951 121.223 0.294 0.000 2.257 119 L HA 0.423 4.639 4.340 -0.206 0.000 0.290 119 L C 0.959 177.958 176.870 0.215 0.000 1.044 119 L CA -0.540 54.485 54.840 0.309 0.000 0.810 119 L CB 1.073 43.323 42.059 0.319 0.000 1.193 119 L HN 0.615 nan 8.230 nan 0.000 0.425 120 I N 2.373 123.057 120.570 0.189 0.000 3.291 120 I HA -0.046 4.000 4.170 -0.206 0.000 0.279 120 I C 0.302 176.528 176.117 0.182 0.000 1.294 120 I CA 0.843 62.240 61.300 0.162 0.000 1.428 120 I CB -0.295 37.775 38.000 0.117 0.000 1.070 120 I HN 0.552 nan 8.210 nan 0.000 0.478 121 H N 0.514 119.628 119.070 0.073 0.000 3.139 121 H HA 0.351 4.784 4.556 -0.206 0.000 0.322 121 H C -1.242 174.066 175.328 -0.033 0.000 1.345 121 H CA -0.557 55.498 56.048 0.013 0.000 1.637 121 H CB 0.319 30.125 29.762 0.074 0.000 1.959 121 H HN 0.012 nan 8.280 nan 0.000 0.586 122 E N 2.723 122.922 120.200 -0.003 0.000 2.383 122 E HA 0.260 4.486 4.350 -0.206 0.000 0.275 122 E C -0.950 175.433 176.600 -0.361 0.000 0.918 122 E CA -0.869 55.471 56.400 -0.100 0.000 0.764 122 E CB 2.083 31.719 29.700 -0.107 0.000 1.252 122 E HN 0.566 nan 8.360 nan 0.000 0.449 123 H N 1.873 120.857 119.070 -0.143 0.000 2.539 123 H HA 0.266 4.699 4.556 -0.206 0.000 0.332 123 H C 0.386 175.563 175.328 -0.252 0.000 1.031 123 H CA -0.315 55.652 56.048 -0.135 0.000 1.206 123 H CB 0.931 30.604 29.762 -0.149 0.000 1.446 123 H HN 0.415 nan 8.280 nan 0.000 0.496 124 F N 1.776 121.788 119.950 0.104 0.000 2.098 124 F HA -0.102 4.301 4.527 -0.207 0.000 0.294 124 F C 0.961 176.815 175.800 0.089 0.000 1.107 124 F CA 0.522 58.595 58.000 0.121 0.000 1.234 124 F CB 0.312 39.435 39.000 0.206 0.000 1.002 124 F HN 0.342 nan 8.300 nan 0.000 0.472 125 L N -2.558 118.801 121.223 0.227 0.000 2.362 125 L HA 0.679 4.896 4.340 -0.206 0.000 0.271 125 L C -1.361 175.459 176.870 -0.083 0.000 1.002 125 L CA -1.180 53.650 54.840 -0.016 0.000 0.818 125 L CB 1.843 43.797 42.059 -0.175 0.000 1.298 125 L HN -0.010 nan 8.230 nan 0.000 0.420 126 F N 1.236 120.907 119.950 -0.464 0.000 2.615 126 F HA 0.836 5.241 4.527 -0.204 0.000 0.312 126 F C -0.423 174.982 175.800 -0.658 0.000 1.119 126 F CA -0.099 57.528 58.000 -0.621 0.000 0.979 126 F CB 2.223 40.718 39.000 -0.842 0.000 1.266 126 F HN 0.885 nan 8.300 nan 0.000 0.444 127 G N 3.719 111.579 108.800 -1.566 0.000 2.719 127 G HA2 0.453 4.289 3.960 -0.206 0.000 0.298 127 G HA3 0.453 4.289 3.960 -0.206 0.000 0.298 127 G C -2.246 172.087 174.900 -0.946 0.000 1.433 127 G CA -0.601 43.812 45.100 -1.145 0.000 1.034 127 G HN 0.516 nan 8.290 nan 0.000 0.517 128 Y N 1.628 121.868 120.300 -0.100 0.000 2.511 128 Y HA 0.251 4.676 4.550 -0.208 0.000 0.332 128 Y C -1.591 174.440 175.900 0.217 0.000 1.177 128 Y CA -1.260 56.915 58.100 0.126 0.000 1.422 128 Y CB 0.736 39.365 38.460 0.283 0.000 1.271 128 Y HN 0.300 nan 8.280 nan 0.000 0.550 129 P HA 0.050 nan 4.420 nan 0.000 0.262 129 P C 0.613 177.975 177.300 0.102 0.000 1.182 129 P CA 1.882 65.081 63.100 0.166 0.000 0.761 129 P CB 0.416 32.189 31.700 0.122 0.000 0.795 130 G N 2.909 111.667 108.800 -0.070 0.000 2.253 130 G HA2 -0.296 3.541 3.960 -0.206 0.000 0.209 130 G HA3 -0.296 3.541 3.960 -0.206 0.000 0.209 130 G C 0.746 175.570 174.900 -0.127 0.000 0.997 130 G CA 0.166 45.210 45.100 -0.093 0.000 0.640 130 G HN 0.524 nan 8.290 nan 0.000 0.496 131 F N 1.746 121.700 119.950 0.008 0.000 2.202 131 F HA 0.061 4.467 4.527 -0.200 0.000 0.301 131 F C 2.308 178.103 175.800 -0.008 0.000 1.082 131 F CA 2.018 60.027 58.000 0.015 0.000 1.313 131 F CB -0.732 38.275 39.000 0.011 0.000 1.024 131 F HN 0.280 nan 8.300 nan 0.000 0.495 132 Q N 1.584 120.757 119.800 -1.044 0.000 2.077 132 Q HA -0.048 4.168 4.340 -0.206 0.000 0.206 132 Q C 2.551 178.404 176.000 -0.245 0.000 0.989 132 Q CA 1.889 57.306 55.803 -0.643 0.000 0.853 132 Q CB -1.337 27.002 28.738 -0.664 0.000 0.907 132 Q HN 0.602 nan 8.270 nan 0.000 0.418 133 G N 0.146 108.824 108.800 -0.203 0.000 2.498 133 G HA2 -0.222 3.615 3.960 -0.206 0.000 0.219 133 G HA3 -0.222 3.615 3.960 -0.206 0.000 0.219 133 G C 0.506 175.383 174.900 -0.039 0.000 1.119 133 G CA 0.820 45.860 45.100 -0.100 0.000 0.766 133 G HN 0.249 nan 8.290 nan 0.000 0.552 134 D N -0.386 120.010 120.400 -0.007 0.000 2.615 134 D HA 0.157 4.673 4.640 -0.206 0.000 0.236 134 D C 1.870 178.210 176.300 0.067 0.000 1.233 134 D CA -0.352 53.672 54.000 0.042 0.000 0.829 134 D CB 0.368 41.213 40.800 0.075 0.000 1.024 134 D HN -0.024 nan 8.370 nan 0.000 0.490 135 V N -0.239 119.701 119.914 0.044 0.000 2.407 135 V HA -0.208 3.789 4.120 -0.206 0.000 0.248 135 V C 1.926 178.058 176.094 0.063 0.000 1.055 135 V CA 2.339 64.679 62.300 0.065 0.000 1.049 135 V CB -0.322 31.524 31.823 0.038 0.000 0.662 135 V HN 0.303 nan 8.190 nan 0.000 0.455 136 T N 0.483 115.063 114.554 0.044 0.000 2.684 136 T HA -0.137 4.090 4.350 -0.206 0.000 0.267 136 T C 1.817 176.547 174.700 0.050 0.000 1.036 136 T CA 1.487 63.611 62.100 0.040 0.000 1.148 136 T CB -0.236 68.648 68.868 0.027 0.000 0.863 136 T HN 0.313 nan 8.240 nan 0.000 0.436 137 R N 0.699 121.233 120.500 0.056 0.000 2.359 137 R HA 0.314 4.530 4.340 -0.206 0.000 0.231 137 R C 1.095 177.447 176.300 0.086 0.000 0.913 137 R CA -0.075 56.062 56.100 0.063 0.000 1.075 137 R CB 0.235 30.569 30.300 0.057 0.000 1.087 137 R HN 0.396 nan 8.270 nan 0.000 0.515 138 G N 0.502 109.364 108.800 0.104 0.000 4.831 138 G HA2 0.088 3.924 3.960 -0.206 0.000 0.231 138 G HA3 0.088 3.924 3.960 -0.206 0.000 0.231 138 G C -0.215 174.782 174.900 0.161 0.000 1.006 138 G CA -0.268 44.917 45.100 0.141 0.000 0.792 138 G HN -0.089 nan 8.290 nan 0.000 0.546 139 T N 0.677 115.312 114.554 0.134 0.000 2.802 139 T HA 0.248 4.475 4.350 -0.206 0.000 0.305 139 T C -0.398 174.432 174.700 0.215 0.000 1.053 139 T CA 0.278 62.470 62.100 0.153 0.000 1.058 139 T CB 0.845 69.775 68.868 0.102 0.000 0.988 139 T HN 0.206 nan 8.240 nan 0.000 0.539 140 F N 2.584 122.556 119.950 0.036 0.000 2.390 140 F HA 0.431 4.836 4.527 -0.204 0.000 0.361 140 F C 0.244 176.045 175.800 0.001 0.000 1.124 140 F CA -1.623 56.379 58.000 0.004 0.000 1.149 140 F CB 0.138 39.126 39.000 -0.020 0.000 1.160 140 F HN 0.274 nan 8.300 nan 0.000 0.501 141 R N 4.887 125.223 120.500 -0.275 0.000 2.612 141 R HA 0.103 4.320 4.340 -0.206 0.000 0.273 141 R C 1.224 177.152 176.300 -0.620 0.000 1.376 141 R CA -0.073 55.838 56.100 -0.314 0.000 1.171 141 R CB -0.183 30.034 30.300 -0.137 0.000 1.151 141 R HN 0.769 nan 8.270 nan 0.000 0.560 142 E N 2.374 122.119 120.200 -0.758 0.000 2.012 142 E HA -0.289 3.938 4.350 -0.206 0.000 0.211 142 E C 0.669 177.117 176.600 -0.254 0.000 1.029 142 E CA 2.210 58.194 56.400 -0.693 0.000 0.867 142 E CB 0.145 29.660 29.700 -0.309 0.000 0.790 142 E HN 0.534 nan 8.360 nan 0.000 0.482 143 D N 0.044 120.368 120.400 -0.126 0.000 2.218 143 D HA -0.234 4.283 4.640 -0.206 0.000 0.194 143 D C 1.926 178.207 176.300 -0.031 0.000 1.007 143 D CA 1.811 55.785 54.000 -0.044 0.000 0.879 143 D CB -0.368 40.408 40.800 -0.040 0.000 0.918 143 D HN 0.410 nan 8.370 nan 0.000 0.449 144 E N 0.579 120.737 120.200 -0.069 0.000 2.107 144 E HA 0.007 4.233 4.350 -0.206 0.000 0.191 144 E C 2.167 178.770 176.600 0.005 0.000 0.982 144 E CA 0.879 57.259 56.400 -0.033 0.000 0.809 144 E CB -0.096 29.578 29.700 -0.045 0.000 0.756 144 E HN 0.271 nan 8.360 nan 0.000 0.459 145 A N 1.036 123.830 122.820 -0.042 0.000 1.858 145 A HA -0.174 4.022 4.320 -0.206 0.000 0.216 145 A C 2.151 179.938 177.584 0.338 0.000 1.190 145 A CA 1.201 53.284 52.037 0.076 0.000 0.617 145 A CB -0.729 18.168 19.000 -0.172 0.000 0.827 145 A HN 0.263 nan 8.150 nan 0.000 0.443 146 L N -0.139 121.313 121.223 0.381 0.000 2.079 146 L HA -0.160 4.056 4.340 -0.206 0.000 0.210 146 L C 2.443 179.378 176.870 0.108 0.000 1.081 146 L CA 2.394 57.380 54.840 0.242 0.000 0.752 146 L CB -0.626 41.484 42.059 0.084 0.000 0.896 146 L HN 0.483 nan 8.230 nan 0.000 0.433 147 R N -1.359 119.191 120.500 0.083 0.000 2.073 147 R HA -0.124 4.092 4.340 -0.206 0.000 0.234 147 R C 2.131 178.474 176.300 0.072 0.000 1.134 147 R CA 1.834 57.964 56.100 0.050 0.000 0.952 147 R CB -0.303 30.013 30.300 0.028 0.000 0.850 147 R HN 0.319 nan 8.270 nan 0.000 0.433 148 V N 0.976 120.948 119.914 0.098 0.000 2.343 148 V HA -0.226 3.770 4.120 -0.206 0.000 0.247 148 V C 2.442 178.626 176.094 0.150 0.000 1.051 148 V CA 1.892 64.252 62.300 0.099 0.000 1.036 148 V CB -0.699 31.181 31.823 0.095 0.000 0.654 148 V HN 0.553 nan 8.190 nan 0.000 0.451 149 A N -0.151 122.816 122.820 0.245 0.000 1.883 149 A HA -0.197 4.000 4.320 -0.206 0.000 0.217 149 A C 2.403 180.157 177.584 0.283 0.000 1.186 149 A CA 2.290 54.560 52.037 0.388 0.000 0.624 149 A CB -0.832 18.449 19.000 0.467 0.000 0.822 149 A HN 0.329 nan 8.150 nan 0.000 0.444 150 V N 1.160 121.143 119.914 0.116 0.000 2.332 150 V HA -0.316 3.680 4.120 -0.206 0.000 0.248 150 V C 2.615 178.755 176.094 0.076 0.000 1.055 150 V CA 2.592 64.922 62.300 0.050 0.000 1.038 150 V CB -1.078 30.739 31.823 -0.010 0.000 0.651 150 V HN 0.928 nan 8.190 nan 0.000 0.450 151 E N 1.750 121.994 120.200 0.072 0.000 2.110 151 E HA -0.164 4.063 4.350 -0.206 0.000 0.193 151 E C 2.032 178.673 176.600 0.068 0.000 0.988 151 E CA 1.686 58.118 56.400 0.052 0.000 0.804 151 E CB -0.770 28.951 29.700 0.034 0.000 0.745 151 E HN 0.463 nan 8.360 nan 0.000 0.458 152 A N 1.496 124.374 122.820 0.097 0.000 1.877 152 A HA 0.027 4.224 4.320 -0.206 0.000 0.216 152 A C 2.555 180.223 177.584 0.140 0.000 1.186 152 A CA 2.124 54.208 52.037 0.079 0.000 0.620 152 A CB -1.121 17.897 19.000 0.030 0.000 0.822 152 A HN 0.434 nan 8.150 nan 0.000 0.443 153 A N -0.330 122.645 122.820 0.259 0.000 1.933 153 A HA -0.175 4.021 4.320 -0.206 0.000 0.218 153 A C 1.910 179.565 177.584 0.118 0.000 1.175 153 A CA 1.730 53.919 52.037 0.253 0.000 0.628 153 A CB -0.499 18.624 19.000 0.205 0.000 0.814 153 A HN 0.651 nan 8.150 nan 0.000 0.444 154 E N -0.220 120.026 120.200 0.077 0.000 2.072 154 E HA -0.153 4.074 4.350 -0.206 0.000 0.191 154 E C 1.990 178.614 176.600 0.039 0.000 0.985 154 E CA 1.217 57.638 56.400 0.035 0.000 0.801 154 E CB -0.110 29.601 29.700 0.018 0.000 0.750 154 E HN 0.571 nan 8.360 nan 0.000 0.452 155 K N 0.105 120.544 120.400 0.066 0.000 2.147 155 K HA -0.094 4.102 4.320 -0.206 0.000 0.205 155 K C 2.077 178.782 176.600 0.174 0.000 1.049 155 K CA 1.075 57.426 56.287 0.107 0.000 0.936 155 K CB -0.042 32.518 32.500 0.100 0.000 0.722 155 K HN 0.156 nan 8.250 nan 0.000 0.446 156 M N 0.753 120.429 119.600 0.127 0.000 2.123 156 M HA -0.129 4.228 4.480 -0.206 0.000 0.263 156 M C 1.918 178.226 176.300 0.013 0.000 1.069 156 M CA 1.389 56.756 55.300 0.112 0.000 1.133 156 M CB -0.073 32.609 32.600 0.136 0.000 1.356 156 M HN -0.068 nan 8.290 nan 0.000 0.415 157 K N 0.269 120.673 120.400 0.005 0.000 2.074 157 K HA -0.193 4.003 4.320 -0.206 0.000 0.209 157 K C 1.922 178.457 176.600 -0.108 0.000 1.048 157 K CA 1.412 57.671 56.287 -0.046 0.000 0.926 157 K CB -0.699 31.782 32.500 -0.032 0.000 0.713 157 K HN 0.353 nan 8.250 nan 0.000 0.444 158 R N 0.587 121.018 120.500 -0.115 0.000 2.185 158 R HA -0.151 4.066 4.340 -0.206 0.000 0.247 158 R C 1.216 177.242 176.300 -0.456 0.000 1.159 158 R CA 1.301 57.252 56.100 -0.247 0.000 0.988 158 R CB -0.028 30.130 30.300 -0.237 0.000 0.871 158 R HN 0.384 nan 8.270 nan 0.000 0.458 159 H N -1.996 116.906 119.070 -0.280 0.000 2.487 159 H HA 0.189 4.622 4.556 -0.206 0.000 0.290 159 H C 0.918 175.930 175.328 -0.526 0.000 1.081 159 H CA 0.603 56.359 56.048 -0.487 0.000 1.116 159 H CB 1.231 30.459 29.762 -0.890 0.000 1.560 159 H HN 0.514 nan 8.280 nan 0.000 0.548 160 G N 1.223 109.871 108.800 -0.253 0.000 2.176 160 G HA2 -0.255 3.582 3.960 -0.206 0.000 0.253 160 G HA3 -0.255 3.582 3.960 -0.206 0.000 0.253 160 G C 0.316 175.126 174.900 -0.150 0.000 0.979 160 G CA -0.213 44.772 45.100 -0.191 0.000 0.641 160 G HN 0.239 nan 8.290 nan 0.000 0.530 161 I N 1.130 121.603 120.570 -0.162 0.000 2.587 161 I HA 0.181 4.227 4.170 -0.206 0.000 0.284 161 I C 1.292 177.406 176.117 -0.004 0.000 1.134 161 I CA 0.786 62.057 61.300 -0.048 0.000 1.410 161 I CB 1.394 39.402 38.000 0.014 0.000 1.392 161 I HN 0.330 nan 8.210 nan 0.000 0.545 162 Q N 4.407 124.218 119.800 0.018 0.000 2.353 162 Q HA 0.147 4.363 4.340 -0.206 0.000 0.240 162 Q C -0.205 175.807 176.000 0.020 0.000 0.868 162 Q CA 0.851 56.660 55.803 0.009 0.000 0.944 162 Q CB 0.768 29.505 28.738 -0.001 0.000 1.104 162 Q HN 0.698 nan 8.270 nan 0.000 0.531 163 T N -0.123 114.459 114.554 0.048 0.000 2.916 163 T HA 0.668 4.894 4.350 -0.206 0.000 0.298 163 T C -1.524 173.233 174.700 0.096 0.000 1.031 163 T CA -0.554 61.570 62.100 0.040 0.000 0.993 163 T CB 2.008 70.874 68.868 -0.003 0.000 1.045 163 T HN -0.144 nan 8.240 nan 0.000 0.454 164 V N 2.937 122.913 119.914 0.104 0.000 2.588 164 V HA 0.495 4.492 4.120 -0.206 0.000 0.304 164 V C -0.419 175.738 176.094 0.104 0.000 1.042 164 V CA -0.783 61.608 62.300 0.151 0.000 0.877 164 V CB 2.185 34.163 31.823 0.259 0.000 0.996 164 V HN 0.730 nan 8.190 nan 0.000 0.425 165 V N 3.736 123.702 119.914 0.088 0.000 2.364 165 V HA 0.342 4.338 4.120 -0.206 0.000 0.272 165 V C -0.196 175.889 176.094 -0.015 0.000 1.036 165 V CA -0.297 62.030 62.300 0.046 0.000 0.880 165 V CB 1.510 33.384 31.823 0.085 0.000 0.991 165 V HN 0.882 nan 8.190 nan 0.000 0.460 166 D N 8.200 128.596 120.400 -0.007 0.000 2.473 166 D HA 0.310 4.826 4.640 -0.206 0.000 0.226 166 D C -1.974 174.262 176.300 -0.108 0.000 1.089 166 D CA -1.936 52.029 54.000 -0.059 0.000 0.883 166 D CB 2.122 43.008 40.800 0.142 0.000 1.029 166 D HN 0.295 nan 8.370 nan 0.000 0.517 167 P HA 0.091 nan 4.420 nan 0.000 0.249 167 P C -0.154 177.147 177.300 0.001 0.000 1.544 167 P CA -0.299 62.697 63.100 -0.173 0.000 0.932 167 P CB -0.328 31.172 31.700 -0.332 0.000 1.524 168 T N 3.239 117.868 114.554 0.124 0.000 2.822 168 T HA 0.063 4.290 4.350 -0.206 0.000 0.288 168 T C -2.206 172.532 174.700 0.064 0.000 0.991 168 T CA -0.067 62.173 62.100 0.234 0.000 1.176 168 T CB -0.502 68.505 68.868 0.231 0.000 0.951 168 T HN 0.175 nan 8.240 nan 0.000 0.526 169 P HA 0.164 nan 4.420 nan 0.000 0.272 169 P C 0.760 178.007 177.300 -0.089 0.000 1.230 169 P CA -0.503 62.587 63.100 -0.017 0.000 0.788 169 P CB 0.536 32.228 31.700 -0.013 0.000 0.949 170 N N 1.539 120.176 118.700 -0.105 0.000 2.060 170 N HA -0.194 4.422 4.740 -0.206 0.000 0.195 170 N C 0.917 176.263 175.510 -0.273 0.000 1.028 170 N CA 1.785 54.733 53.050 -0.170 0.000 0.861 170 N CB -0.847 37.536 38.487 -0.173 0.000 1.029 170 N HN 0.573 nan 8.380 nan 0.000 0.428 171 D N -1.039 119.100 120.400 -0.434 0.000 2.336 171 D HA 0.025 4.542 4.640 -0.206 0.000 0.229 171 D C 0.087 176.320 176.300 -0.112 0.000 1.061 171 D CA 0.059 53.883 54.000 -0.293 0.000 0.875 171 D CB -0.769 39.838 40.800 -0.322 0.000 0.904 171 D HN 0.201 nan 8.370 nan 0.000 0.525 172 C N 0.161 119.353 119.300 -0.181 0.000 2.647 172 C HA 0.702 5.038 4.460 -0.206 0.000 0.296 172 C C 1.674 176.377 174.990 -0.479 0.000 1.403 172 C CA -0.148 58.643 59.018 -0.379 0.000 1.781 172 C CB -0.720 26.604 27.740 -0.694 0.000 2.464 172 C HN 0.585 nan 8.230 nan 0.000 0.559 173 G N 1.695 110.398 108.800 -0.163 0.000 2.141 173 G HA2 -0.245 3.591 3.960 -0.206 0.000 0.231 173 G HA3 -0.245 3.591 3.960 -0.206 0.000 0.231 173 G C 0.309 175.076 174.900 -0.221 0.000 0.984 173 G CA 0.028 44.974 45.100 -0.258 0.000 0.660 173 G HN 0.665 nan 8.290 nan 0.000 0.525 174 R N 0.460 120.879 120.500 -0.135 0.000 2.494 174 R HA 0.134 4.350 4.340 -0.206 0.000 0.291 174 R C -0.491 175.781 176.300 -0.046 0.000 0.953 174 R CA 0.647 56.711 56.100 -0.059 0.000 1.098 174 R CB 0.068 30.352 30.300 -0.026 0.000 0.911 174 R HN 0.162 nan 8.270 nan 0.000 0.407 175 N N 5.793 124.490 118.700 -0.005 0.000 2.727 175 N HA 0.207 4.823 4.740 -0.206 0.000 0.252 175 N C -2.350 173.224 175.510 0.107 0.000 1.283 175 N CA -1.812 51.257 53.050 0.031 0.000 0.782 175 N CB 1.701 40.177 38.487 -0.019 0.000 1.199 175 N HN 0.380 nan 8.380 nan 0.000 0.520 176 P HA -0.118 nan 4.420 nan 0.000 0.216 176 P C 1.090 178.420 177.300 0.049 0.000 1.153 176 P CA 1.411 64.541 63.100 0.050 0.000 0.858 176 P CB 0.413 32.132 31.700 0.032 0.000 0.789 177 A N -1.193 121.669 122.820 0.070 0.000 1.902 177 A HA -0.215 3.981 4.320 -0.206 0.000 0.217 177 A C 2.143 179.779 177.584 0.087 0.000 1.181 177 A CA 1.546 53.621 52.037 0.064 0.000 0.623 177 A CB -1.842 17.205 19.000 0.079 0.000 0.818 177 A HN 0.188 nan 8.150 nan 0.000 0.443 178 F N 0.651 120.608 119.950 0.012 0.000 2.134 178 F HA -0.112 4.292 4.527 -0.205 0.000 0.299 178 F C 1.857 177.635 175.800 -0.036 0.000 1.097 178 F CA 1.589 59.606 58.000 0.028 0.000 1.264 178 F CB -0.212 38.845 39.000 0.095 0.000 1.001 178 F HN 0.135 nan 8.300 nan 0.000 0.479 179 L N 0.138 121.348 121.223 -0.021 0.000 2.083 179 L HA -0.204 4.013 4.340 -0.206 0.000 0.209 179 L C 2.733 179.432 176.870 -0.284 0.000 1.083 179 L CA 1.557 56.271 54.840 -0.210 0.000 0.752 179 L CB -0.809 41.215 42.059 -0.058 0.000 0.899 179 L HN 0.138 nan 8.230 nan 0.000 0.433 180 R N 0.593 120.992 120.500 -0.169 0.000 2.105 180 R HA -0.158 4.058 4.340 -0.206 0.000 0.239 180 R C 2.386 178.565 176.300 -0.201 0.000 1.135 180 R CA 1.326 57.335 56.100 -0.152 0.000 0.967 180 R CB -0.060 30.190 30.300 -0.084 0.000 0.861 180 R HN 0.322 nan 8.270 nan 0.000 0.442 181 R N -0.103 120.246 120.500 -0.252 0.000 2.148 181 R HA -0.044 4.173 4.340 -0.206 0.000 0.227 181 R C 2.215 178.311 176.300 -0.340 0.000 1.103 181 R CA 1.111 57.053 56.100 -0.263 0.000 0.983 181 R CB -0.101 30.045 30.300 -0.256 0.000 0.874 181 R HN 0.146 nan 8.270 nan 0.000 0.451 182 V N 0.974 120.590 119.914 -0.497 0.000 2.379 182 V HA -0.178 3.818 4.120 -0.206 0.000 0.245 182 V C 2.482 178.367 176.094 -0.348 0.000 1.044 182 V CA 1.848 63.852 62.300 -0.493 0.000 1.036 182 V CB -0.563 30.800 31.823 -0.766 0.000 0.664 182 V HN 0.328 nan 8.190 nan 0.000 0.453 183 A N -0.146 122.483 122.820 -0.318 0.000 1.873 183 A HA -0.228 3.968 4.320 -0.206 0.000 0.215 183 A C 2.158 179.649 177.584 -0.155 0.000 1.186 183 A CA 1.815 53.722 52.037 -0.217 0.000 0.616 183 A CB -0.471 18.418 19.000 -0.186 0.000 0.823 183 A HN 0.608 nan 8.150 nan 0.000 0.442 184 E N -0.793 119.318 120.200 -0.148 0.000 2.085 184 E HA -0.239 3.987 4.350 -0.206 0.000 0.194 184 E C 2.013 178.552 176.600 -0.102 0.000 0.994 184 E CA 1.371 57.705 56.400 -0.109 0.000 0.801 184 E CB -0.116 29.524 29.700 -0.100 0.000 0.743 184 E HN 0.652 nan 8.360 nan 0.000 0.453 185 E N 0.076 120.203 120.200 -0.122 0.000 2.268 185 E HA -0.114 4.113 4.350 -0.206 0.000 0.195 185 E C 1.754 178.302 176.600 -0.086 0.000 0.995 185 E CA 1.644 57.983 56.400 -0.102 0.000 0.836 185 E CB 0.106 29.735 29.700 -0.119 0.000 0.763 185 E HN 0.333 nan 8.360 nan 0.000 0.491 186 T N -5.577 108.918 114.554 -0.097 0.000 2.975 186 T HA 0.333 4.559 4.350 -0.206 0.000 0.261 186 T C 1.526 176.188 174.700 -0.063 0.000 0.984 186 T CA 0.407 62.464 62.100 -0.072 0.000 0.911 186 T CB 0.504 69.331 68.868 -0.068 0.000 1.127 186 T HN 0.224 nan 8.240 nan 0.000 0.514 187 G N 1.384 110.140 108.800 -0.073 0.000 2.184 187 G HA2 -0.217 3.620 3.960 -0.206 0.000 0.264 187 G HA3 -0.217 3.620 3.960 -0.206 0.000 0.264 187 G C -0.120 174.745 174.900 -0.057 0.000 0.975 187 G CA 0.256 45.319 45.100 -0.061 0.000 0.642 187 G HN 0.768 nan 8.290 nan 0.000 0.536 188 L N 1.418 122.603 121.223 -0.064 0.000 2.380 188 L HA 0.538 4.755 4.340 -0.206 0.000 0.273 188 L C 0.133 176.966 176.870 -0.062 0.000 1.138 188 L CA -0.854 53.959 54.840 -0.045 0.000 0.832 188 L CB 0.521 42.564 42.059 -0.027 0.000 1.124 188 L HN 0.156 nan 8.230 nan 0.000 0.454 189 N N 6.182 124.855 118.700 -0.046 0.000 2.470 189 N HA 0.342 4.958 4.740 -0.206 0.000 0.268 189 N C -0.858 174.620 175.510 -0.054 0.000 1.136 189 N CA 0.166 53.178 53.050 -0.064 0.000 0.961 189 N CB 1.034 39.477 38.487 -0.073 0.000 1.067 189 N HN 0.505 nan 8.380 nan 0.000 0.468 190 I N 3.340 123.864 120.570 -0.075 0.000 2.439 190 I HA 0.375 4.421 4.170 -0.206 0.000 0.285 190 I C -0.192 175.889 176.117 -0.061 0.000 1.021 190 I CA -0.551 60.719 61.300 -0.051 0.000 1.091 190 I CB 1.441 39.380 38.000 -0.103 0.000 1.242 190 I HN 0.210 nan 8.210 nan 0.000 0.439 191 I N 5.859 126.397 120.570 -0.053 0.000 2.336 191 I HA 0.367 4.414 4.170 -0.206 0.000 0.292 191 I C 0.427 176.533 176.117 -0.019 0.000 0.991 191 I CA -0.498 60.760 61.300 -0.070 0.000 1.227 191 I CB 1.260 39.173 38.000 -0.144 0.000 1.366 191 I HN 0.691 nan 8.210 nan 0.000 0.466 192 C N 3.745 123.038 119.300 -0.011 0.000 2.604 192 C HA 1.008 5.345 4.460 -0.206 0.000 0.416 192 C C 0.302 175.296 174.990 0.007 0.000 1.566 192 C CA -0.525 58.497 59.018 0.007 0.000 1.812 192 C CB 0.977 28.729 27.740 0.020 0.000 2.028 192 C HN 0.855 nan 8.230 nan 0.000 0.489 193 A N -0.358 122.468 122.820 0.010 0.000 2.437 193 A HA 0.859 5.055 4.320 -0.206 0.000 0.292 193 A C -0.489 177.112 177.584 0.029 0.000 1.173 193 A CA -0.171 51.867 52.037 0.002 0.000 0.785 193 A CB 1.220 20.209 19.000 -0.017 0.000 1.351 193 A HN 1.339 nan 8.150 nan 0.000 0.431 194 T N -0.919 113.648 114.554 0.021 0.000 2.841 194 T HA 0.697 4.924 4.350 -0.206 0.000 0.285 194 T C -0.265 174.533 174.700 0.163 0.000 0.991 194 T CA 0.495 62.669 62.100 0.124 0.000 0.966 194 T CB 0.862 69.829 68.868 0.165 0.000 0.962 194 T HN 2.371 nan 8.240 nan 0.000 0.438 195 G N 2.719 111.737 108.800 0.362 0.000 2.321 195 G HA2 0.406 4.242 3.960 -0.206 0.000 0.298 195 G HA3 0.406 4.242 3.960 -0.206 0.000 0.298 195 G C -2.562 172.598 174.900 0.435 0.000 1.385 195 G CA -0.769 44.619 45.100 0.480 0.000 0.856 195 G HN 0.594 nan 8.290 nan 0.000 0.584 196 Y N -0.629 119.709 120.300 0.063 0.000 2.509 196 Y HA 0.676 5.100 4.550 -0.209 0.000 0.341 196 Y C 0.184 176.131 175.900 0.079 0.000 1.038 196 Y CA -0.951 57.161 58.100 0.019 0.000 1.089 196 Y CB 1.671 40.046 38.460 -0.143 0.000 1.241 196 Y HN 0.629 nan 8.280 nan 0.000 0.468 197 Y N 2.287 122.651 120.300 0.107 0.000 2.385 197 Y HA 0.051 4.477 4.550 -0.208 0.000 0.346 197 Y C 0.162 176.122 175.900 0.100 0.000 1.270 197 Y CA -1.302 56.854 58.100 0.093 0.000 1.472 197 Y CB 0.072 38.599 38.460 0.111 0.000 1.354 197 Y HN 0.582 nan 8.280 nan 0.000 0.611 198 Y N 0.291 120.343 120.300 -0.414 0.000 2.511 198 Y HA 0.091 4.519 4.550 -0.203 0.000 0.347 198 Y C 1.334 177.192 175.900 -0.070 0.000 1.257 198 Y CA -0.251 57.703 58.100 -0.244 0.000 1.469 198 Y CB 0.247 38.488 38.460 -0.364 0.000 1.353 198 Y HN 0.750 nan 8.280 nan 0.000 0.617 199 E N 1.549 121.759 120.200 0.016 0.000 2.396 199 E HA -0.111 4.115 4.350 -0.206 0.000 0.200 199 E C 1.875 178.281 176.600 -0.322 0.000 1.023 199 E CA 0.928 57.273 56.400 -0.093 0.000 0.857 199 E CB -0.359 29.377 29.700 0.060 0.000 0.775 199 E HN 1.094 nan 8.360 nan 0.000 0.525 200 G N 0.301 108.621 108.800 -0.800 0.000 2.411 200 G HA2 -0.134 3.702 3.960 -0.206 0.000 0.213 200 G HA3 -0.134 3.702 3.960 -0.206 0.000 0.213 200 G C 0.752 175.291 174.900 -0.603 0.000 1.166 200 G CA 0.135 44.856 45.100 -0.633 0.000 0.802 200 G HN 0.194 nan 8.290 nan 0.000 0.533 201 E N -0.067 119.572 120.200 -0.935 0.000 4.170 201 E HA 0.379 4.605 4.350 -0.206 0.000 0.215 201 E C 0.307 176.898 176.600 -0.014 0.000 1.119 201 E CA -0.401 55.847 56.400 -0.253 0.000 1.396 201 E CB 1.144 30.896 29.700 0.087 0.000 1.182 201 E HN 0.297 nan 8.360 nan 0.000 0.438 202 G N 0.357 109.103 108.800 -0.091 0.000 3.217 202 G HA2 0.678 4.514 3.960 -0.206 0.000 0.213 202 G HA3 0.678 4.514 3.960 -0.206 0.000 0.213 202 G C -0.876 174.094 174.900 0.117 0.000 1.294 202 G CA -0.541 44.633 45.100 0.124 0.000 0.987 202 G HN 0.133 nan 8.290 nan 0.000 0.584 203 A N 0.571 123.520 122.820 0.215 0.000 3.258 203 A HA 0.622 4.819 4.320 -0.206 0.000 0.318 203 A C -1.309 176.440 177.584 0.275 0.000 0.990 203 A CA -0.880 51.272 52.037 0.191 0.000 0.885 203 A CB 0.941 20.043 19.000 0.170 0.000 1.090 203 A HN 0.352 nan 8.150 nan 0.000 0.479 204 P HA -0.046 nan 4.420 nan 0.000 0.223 204 P C -1.629 175.670 177.300 -0.002 0.000 1.151 204 P CA 1.020 64.005 63.100 -0.191 0.000 0.787 204 P CB -0.522 30.718 31.700 -0.766 0.000 0.788 205 P HA -0.204 nan 4.420 nan 0.000 0.215 205 P C 1.773 179.178 177.300 0.175 0.000 1.157 205 P CA 1.187 64.341 63.100 0.089 0.000 0.874 205 P CB -0.602 31.136 31.700 0.062 0.000 0.790 206 Y N -0.724 119.624 120.300 0.079 0.000 2.049 206 Y HA -0.225 4.198 4.550 -0.212 0.000 0.277 206 Y C 2.064 177.981 175.900 0.027 0.000 1.143 206 Y CA 1.714 59.821 58.100 0.012 0.000 1.115 206 Y CB -1.151 37.277 38.460 -0.053 0.000 0.975 206 Y HN -0.184 nan 8.280 nan 0.000 0.487 207 F N 0.373 120.480 119.950 0.262 0.000 2.502 207 F HA -0.133 4.280 4.527 -0.190 0.000 0.298 207 F C 2.339 178.242 175.800 0.172 0.000 1.111 207 F CA 0.966 59.048 58.000 0.138 0.000 1.445 207 F CB -0.390 38.761 39.000 0.251 0.000 1.081 207 F HN 0.191 nan 8.300 nan 0.000 0.558 208 Q N -0.952 119.053 119.800 0.341 0.000 2.123 208 Q HA -0.177 4.039 4.340 -0.206 0.000 0.199 208 Q C 2.262 178.344 176.000 0.136 0.000 0.966 208 Q CA 1.119 57.054 55.803 0.220 0.000 0.845 208 Q CB -0.753 28.046 28.738 0.101 0.000 0.907 208 Q HN 0.467 nan 8.270 nan 0.000 0.439 209 F N 1.857 121.786 119.950 -0.034 0.000 2.113 209 F HA -0.130 4.391 4.527 -0.011 0.000 0.297 209 F C 2.086 177.819 175.800 -0.112 0.000 1.103 209 F CA 1.319 59.265 58.000 -0.090 0.000 1.248 209 F CB -0.026 38.884 39.000 -0.149 0.000 0.999 209 F HN -0.072 nan 8.300 nan 0.000 0.475 210 R N 0.077 120.462 120.500 -0.191 0.000 2.241 210 R HA -0.097 4.120 4.340 -0.206 0.000 0.224 210 R C 2.257 178.436 176.300 -0.200 0.000 1.101 210 R CA 0.757 56.697 56.100 -0.266 0.000 0.995 210 R CB -0.399 29.809 30.300 -0.153 0.000 0.870 210 R HN 0.346 nan 8.270 nan 0.000 0.463 211 R N 0.620 121.049 120.500 -0.118 0.000 2.115 211 R HA -0.019 4.197 4.340 -0.206 0.000 0.230 211 R C 2.103 178.317 176.300 -0.145 0.000 1.111 211 R CA 0.878 56.928 56.100 -0.083 0.000 0.976 211 R CB -0.147 30.149 30.300 -0.007 0.000 0.870 211 R HN 0.243 nan 8.270 nan 0.000 0.445 212 L N 0.570 121.649 121.223 -0.239 0.000 2.376 212 L HA -0.093 4.124 4.340 -0.206 0.000 0.219 212 L C 1.862 178.556 176.870 -0.294 0.000 1.133 212 L CA 0.704 55.387 54.840 -0.261 0.000 0.816 212 L CB -0.113 41.751 42.059 -0.325 0.000 0.933 212 L HN 0.163 nan 8.230 nan 0.000 0.449 213 L N -0.737 120.276 121.223 -0.349 0.000 2.509 213 L HA 0.200 4.416 4.340 -0.206 0.000 0.222 213 L C 1.511 178.287 176.870 -0.156 0.000 1.123 213 L CA 0.491 55.172 54.840 -0.265 0.000 0.856 213 L CB -0.399 41.491 42.059 -0.282 0.000 0.985 213 L HN 0.371 nan 8.230 nan 0.000 0.456 214 G N 0.804 109.520 108.800 -0.140 0.000 2.176 214 G HA2 -0.315 3.522 3.960 -0.206 0.000 0.252 214 G HA3 -0.315 3.522 3.960 -0.206 0.000 0.252 214 G C 0.694 175.546 174.900 -0.080 0.000 1.024 214 G CA 0.685 45.729 45.100 -0.094 0.000 0.755 214 G HN 0.422 nan 8.290 nan 0.000 0.507 215 T N -4.353 110.150 114.554 -0.085 0.000 3.043 215 T HA 0.640 4.866 4.350 -0.206 0.000 0.272 215 T C 2.282 176.951 174.700 -0.052 0.000 0.990 215 T CA 1.350 63.414 62.100 -0.060 0.000 0.897 215 T CB 0.413 69.253 68.868 -0.047 0.000 1.111 215 T HN 1.350 nan 8.240 nan 0.000 0.529 216 A N 2.684 125.469 122.820 -0.058 0.000 1.870 216 A HA -0.258 3.939 4.320 -0.206 0.000 0.219 216 A C 2.250 179.701 177.584 -0.222 0.000 1.224 216 A CA 2.288 54.291 52.037 -0.057 0.000 0.650 216 A CB -1.086 17.880 19.000 -0.057 0.000 0.836 216 A HN 0.634 nan 8.150 nan 0.000 0.454 217 E N -0.860 119.199 120.200 -0.234 0.000 2.058 217 E HA -0.255 3.972 4.350 -0.206 0.000 0.194 217 E C 1.486 177.975 176.600 -0.185 0.000 0.997 217 E CA 1.451 57.685 56.400 -0.276 0.000 0.801 217 E CB -0.196 29.390 29.700 -0.190 0.000 0.746 217 E HN 0.575 nan 8.360 nan 0.000 0.450 218 D N 0.421 120.763 120.400 -0.096 0.000 2.178 218 D HA -0.133 4.384 4.640 -0.206 0.000 0.202 218 D C 1.478 177.796 176.300 0.031 0.000 0.974 218 D CA 0.768 54.768 54.000 -0.001 0.000 0.841 218 D CB -0.139 40.661 40.800 0.000 0.000 0.953 218 D HN 0.222 nan 8.370 nan 0.000 0.478 219 D N 0.415 120.801 120.400 -0.024 0.000 2.084 219 D HA -0.065 4.451 4.640 -0.206 0.000 0.196 219 D C 2.353 178.604 176.300 -0.082 0.000 0.985 219 D CA 0.405 54.428 54.000 0.037 0.000 0.826 219 D CB -0.214 40.699 40.800 0.189 0.000 0.978 219 D HN 0.268 nan 8.370 nan 0.000 0.456 220 I N 0.264 120.598 120.570 -0.394 0.000 2.226 220 I HA -0.303 3.743 4.170 -0.206 0.000 0.245 220 I C 2.427 178.107 176.117 -0.728 0.000 1.100 220 I CA 0.980 61.779 61.300 -0.835 0.000 1.374 220 I CB -0.315 36.857 38.000 -1.380 0.000 1.057 220 I HN 0.007 nan 8.210 nan 0.000 0.413 221 Y N 1.908 121.916 120.300 -0.487 0.000 2.181 221 Y HA -0.347 4.079 4.550 -0.208 0.000 0.288 221 Y C 2.161 178.017 175.900 -0.074 0.000 1.146 221 Y CA 2.172 60.142 58.100 -0.216 0.000 1.164 221 Y CB -0.468 37.926 38.460 -0.109 0.000 0.982 221 Y HN 0.266 nan 8.280 nan 0.000 0.515 222 D N -0.230 120.056 120.400 -0.190 0.000 2.178 222 D HA -0.241 4.276 4.640 -0.206 0.000 0.201 222 D C 2.329 178.552 176.300 -0.129 0.000 0.980 222 D CA 1.596 55.485 54.000 -0.185 0.000 0.842 222 D CB -0.345 40.452 40.800 -0.004 0.000 0.948 222 D HN 0.534 nan 8.370 nan 0.000 0.472 223 M N -0.888 118.654 119.600 -0.097 0.000 2.099 223 M HA -0.131 4.225 4.480 -0.206 0.000 0.262 223 M C 1.408 177.773 176.300 0.109 0.000 1.067 223 M CA 1.204 56.517 55.300 0.021 0.000 1.124 223 M CB -0.169 32.466 32.600 0.058 0.000 1.353 223 M HN -0.039 nan 8.290 nan 0.000 0.410 224 F N 0.905 120.815 119.950 -0.066 0.000 2.069 224 F HA -0.278 4.128 4.527 -0.202 0.000 0.298 224 F C 2.443 178.166 175.800 -0.128 0.000 1.113 224 F CA 1.345 59.303 58.000 -0.069 0.000 1.214 224 F CB -1.427 37.531 39.000 -0.070 0.000 0.978 224 F HN 0.189 nan 8.300 nan 0.000 0.474 225 M N 0.095 119.648 119.600 -0.079 0.000 2.082 225 M HA -0.206 4.151 4.480 -0.206 0.000 0.258 225 M C 2.503 178.777 176.300 -0.044 0.000 1.069 225 M CA 1.880 57.096 55.300 -0.140 0.000 1.102 225 M CB -1.891 30.505 32.600 -0.340 0.000 1.336 225 M HN 0.191 nan 8.290 nan 0.000 0.404 226 A N 0.056 122.861 122.820 -0.025 0.000 1.902 226 A HA -0.175 4.021 4.320 -0.206 0.000 0.217 226 A C 2.068 179.674 177.584 0.036 0.000 1.181 226 A CA 1.745 53.789 52.037 0.012 0.000 0.623 226 A CB -0.691 18.325 19.000 0.027 0.000 0.818 226 A HN 0.619 nan 8.150 nan 0.000 0.443 227 E N -0.482 119.758 120.200 0.066 0.000 2.208 227 E HA -0.035 4.191 4.350 -0.206 0.000 0.193 227 E C 1.871 178.499 176.600 0.048 0.000 0.988 227 E CA 0.706 57.150 56.400 0.072 0.000 0.828 227 E CB -0.166 29.604 29.700 0.117 0.000 0.763 227 E HN 0.622 nan 8.360 nan 0.000 0.478 228 L N 0.381 121.627 121.223 0.039 0.000 2.127 228 L HA -0.072 4.145 4.340 -0.206 0.000 0.203 228 L C 2.694 179.574 176.870 0.017 0.000 1.080 228 L CA 1.534 56.387 54.840 0.020 0.000 0.768 228 L CB -0.138 41.927 42.059 0.009 0.000 0.924 228 L HN 0.235 nan 8.230 nan 0.000 0.444 229 T N -5.023 109.540 114.554 0.014 0.000 2.990 229 T HA 0.117 4.343 4.350 -0.206 0.000 0.249 229 T C 1.427 176.135 174.700 0.014 0.000 1.039 229 T CA 0.069 62.177 62.100 0.013 0.000 1.036 229 T CB 0.363 69.238 68.868 0.011 0.000 0.994 229 T HN 0.222 nan 8.240 nan 0.000 0.489 230 E N 0.780 120.989 120.200 0.016 0.000 2.207 230 E HA 0.538 4.765 4.350 -0.206 0.000 0.197 230 E C 0.879 177.490 176.600 0.019 0.000 0.914 230 E CA 0.198 56.608 56.400 0.017 0.000 0.914 230 E CB 0.741 30.452 29.700 0.018 0.000 0.893 230 E HN 0.598 nan 8.360 nan 0.000 0.479 231 G N 0.555 109.370 108.800 0.025 0.000 2.352 231 G HA2 0.181 4.017 3.960 -0.206 0.000 0.305 231 G HA3 0.181 4.017 3.960 -0.206 0.000 0.305 231 G C -1.559 173.363 174.900 0.036 0.000 1.537 231 G CA -1.079 44.036 45.100 0.026 0.000 0.959 231 G HN 0.031 nan 8.290 nan 0.000 0.668 232 I N 2.162 122.754 120.570 0.037 0.000 2.325 232 I HA 0.469 4.515 4.170 -0.206 0.000 0.291 232 I C 1.317 177.457 176.117 0.038 0.000 1.019 232 I CA 0.889 62.217 61.300 0.045 0.000 1.302 232 I CB 0.914 38.940 38.000 0.044 0.000 1.401 232 I HN 1.682 nan 8.210 nan 0.000 0.485 233 A N 5.759 128.604 122.820 0.041 0.000 5.391 233 A HA -0.333 3.863 4.320 -0.206 0.000 0.315 233 A C 1.131 178.731 177.584 0.028 0.000 1.874 233 A CA 1.547 53.603 52.037 0.033 0.000 0.714 233 A CB -1.172 17.844 19.000 0.027 0.000 1.335 233 A HN 0.772 nan 8.150 nan 0.000 0.382 234 D N -1.157 119.257 120.400 0.024 0.000 2.559 234 D HA 0.271 4.787 4.640 -0.206 0.000 0.234 234 D C 1.317 177.628 176.300 0.019 0.000 1.226 234 D CA 1.005 55.017 54.000 0.020 0.000 0.830 234 D CB -0.080 40.731 40.800 0.018 0.000 1.028 234 D HN 0.551 nan 8.370 nan 0.000 0.492 235 T N -1.560 113.007 114.554 0.020 0.000 2.985 235 T HA 0.079 4.305 4.350 -0.206 0.000 0.266 235 T C 1.560 176.267 174.700 0.012 0.000 1.076 235 T CA 1.861 63.972 62.100 0.018 0.000 1.135 235 T CB -0.112 68.768 68.868 0.021 0.000 0.890 235 T HN 0.393 nan 8.240 nan 0.000 0.480 236 G N 0.707 109.514 108.800 0.012 0.000 2.212 236 G HA2 -0.229 3.607 3.960 -0.206 0.000 0.266 236 G HA3 -0.229 3.607 3.960 -0.206 0.000 0.266 236 G C 0.222 175.124 174.900 0.005 0.000 0.978 236 G CA 0.365 45.470 45.100 0.008 0.000 0.632 236 G HN 0.618 nan 8.290 nan 0.000 0.537 237 I N 1.354 121.927 120.570 0.006 0.000 2.395 237 I HA 0.330 4.376 4.170 -0.206 0.000 0.289 237 I C 0.634 176.756 176.117 0.008 0.000 1.023 237 I CA -0.265 61.035 61.300 0.001 0.000 1.350 237 I CB 1.091 39.090 38.000 -0.000 0.000 1.409 237 I HN 0.004 nan 8.210 nan 0.000 0.507 238 K N 4.680 125.082 120.400 0.004 0.000 2.123 238 K HA 0.723 4.919 4.320 -0.206 0.000 0.248 238 K C -0.353 176.252 176.600 0.008 0.000 0.969 238 K CA -0.766 55.528 56.287 0.010 0.000 0.882 238 K CB 1.668 34.172 32.500 0.008 0.000 1.080 238 K HN 0.658 nan 8.250 nan 0.000 0.441 239 A N 0.464 123.294 122.820 0.017 0.000 2.322 239 A HA 0.433 4.629 4.320 -0.206 0.000 0.269 239 A C 0.918 178.507 177.584 0.008 0.000 1.094 239 A CA -0.045 52.000 52.037 0.013 0.000 0.807 239 A CB 0.454 19.466 19.000 0.021 0.000 1.047 239 A HN 0.908 nan 8.150 nan 0.000 0.487 240 G N -0.401 108.406 108.800 0.011 0.000 2.939 240 G HA2 0.419 4.255 3.960 -0.206 0.000 0.216 240 G HA3 0.419 4.255 3.960 -0.206 0.000 0.216 240 G C 0.253 175.218 174.900 0.109 0.000 1.125 240 G CA 0.910 46.034 45.100 0.040 0.000 0.766 240 G HN 1.729 nan 8.290 nan 0.000 0.541 241 V N -2.118 117.826 119.914 0.050 0.000 3.147 241 V HA 0.733 4.730 4.120 -0.206 0.000 0.306 241 V C -0.616 175.419 176.094 -0.098 0.000 1.209 241 V CA -1.502 60.805 62.300 0.011 0.000 1.023 241 V CB 1.906 33.755 31.823 0.044 0.000 1.059 241 V HN -0.016 nan 8.190 nan 0.000 0.435 245 A N 0.924 123.812 122.820 0.113 0.000 2.549 245 A HA 0.937 5.133 4.320 -0.206 0.000 0.297 245 A C -0.898 176.885 177.584 0.332 0.000 1.061 245 A CA -0.195 51.950 52.037 0.179 0.000 0.690 245 A CB 2.122 21.050 19.000 -0.121 0.000 1.287 245 A HN 0.703 nan 8.150 nan 0.000 0.402 246 S N 0.434 116.314 115.700 0.299 0.000 2.634 246 S HA 0.848 5.194 4.470 -0.206 0.000 0.296 246 S C 0.055 174.698 174.600 0.072 0.000 1.104 246 S CA -0.470 57.844 58.200 0.190 0.000 0.920 246 S CB 1.513 64.759 63.200 0.077 0.000 1.111 246 S HN 0.845 nan 8.310 nan 0.000 0.493 247 S N 0.575 116.335 115.700 0.099 0.000 2.661 247 S HA 0.355 4.702 4.470 -0.206 0.000 0.265 247 S C 0.051 174.633 174.600 -0.030 0.000 1.225 247 S CA -0.840 57.408 58.200 0.080 0.000 0.986 247 S CB 0.179 63.502 63.200 0.204 0.000 1.008 247 S HN 0.764 nan 8.310 nan 0.000 0.565 248 K N 0.618 121.003 120.400 -0.026 0.000 2.419 248 K HA 0.233 4.429 4.320 -0.206 0.000 0.282 248 K C 1.075 177.655 176.600 -0.033 0.000 1.056 248 K CA 0.753 57.010 56.287 -0.049 0.000 1.035 248 K CB -0.612 31.870 32.500 -0.029 0.000 0.921 248 K HN 0.879 nan 8.250 nan 0.000 0.472 249 G N 3.877 112.648 108.800 -0.049 0.000 2.166 249 G HA2 -0.314 3.522 3.960 -0.206 0.000 0.260 249 G HA3 -0.314 3.522 3.960 -0.206 0.000 0.260 249 G C -0.207 174.671 174.900 -0.036 0.000 0.986 249 G CA 0.658 45.734 45.100 -0.041 0.000 0.683 249 G HN 0.670 nan 8.290 nan 0.000 0.527 250 R N -1.344 119.133 120.500 -0.038 0.000 2.663 250 R HA 0.538 4.754 4.340 -0.206 0.000 0.267 250 R C -0.942 175.312 176.300 -0.077 0.000 1.038 250 R CA -0.988 55.080 56.100 -0.053 0.000 0.886 250 R CB 1.247 31.531 30.300 -0.027 0.000 1.249 250 R HN 0.117 nan 8.270 nan 0.000 0.463 251 I N 2.323 122.802 120.570 -0.151 0.000 2.460 251 I HA 0.141 4.187 4.170 -0.206 0.000 0.277 251 I C 0.790 176.796 176.117 -0.184 0.000 1.057 251 I CA -0.567 60.587 61.300 -0.243 0.000 1.179 251 I CB 1.465 39.151 38.000 -0.523 0.000 1.329 251 I HN 0.698 nan 8.210 nan 0.000 0.478 252 T N 0.330 114.854 114.554 -0.049 0.000 2.791 252 T HA -0.013 4.214 4.350 -0.206 0.000 0.323 252 T C 1.057 175.757 174.700 -0.000 0.000 1.082 252 T CA -0.066 62.040 62.100 0.010 0.000 1.084 252 T CB 1.390 70.323 68.868 0.109 0.000 0.992 252 T HN 0.529 nan 8.240 nan 0.000 0.547 253 E N 0.013 120.230 120.200 0.030 0.000 2.204 253 E HA -0.081 4.146 4.350 -0.206 0.000 0.195 253 E C 1.485 178.149 176.600 0.105 0.000 0.990 253 E CA 1.155 57.573 56.400 0.029 0.000 0.821 253 E CB -0.537 29.186 29.700 0.038 0.000 0.750 253 E HN 0.828 nan 8.360 nan 0.000 0.477 254 Y N 0.750 121.091 120.300 0.068 0.000 2.220 254 Y HA -0.031 4.395 4.550 -0.207 0.000 0.291 254 Y C 1.719 177.784 175.900 0.276 0.000 1.129 254 Y CA 1.751 59.944 58.100 0.154 0.000 1.161 254 Y CB -0.003 38.556 38.460 0.164 0.000 0.997 254 Y HN 0.023 nan 8.280 nan 0.000 0.522 255 E N 0.425 120.731 120.200 0.177 0.000 2.072 255 E HA -0.180 4.047 4.350 -0.206 0.000 0.191 255 E C 2.015 178.752 176.600 0.228 0.000 0.985 255 E CA 1.337 57.846 56.400 0.180 0.000 0.801 255 E CB -0.099 29.707 29.700 0.176 0.000 0.750 255 E HN 0.468 nan 8.360 nan 0.000 0.452 256 K N 0.357 120.748 120.400 -0.014 0.000 2.152 256 K HA -0.151 4.046 4.320 -0.206 0.000 0.206 256 K C 2.122 178.792 176.600 0.118 0.000 1.048 256 K CA 1.013 57.261 56.287 -0.066 0.000 0.933 256 K CB -0.143 32.199 32.500 -0.264 0.000 0.721 256 K HN 0.147 nan 8.250 nan 0.000 0.447 257 M N -0.007 119.603 119.600 0.017 0.000 2.080 257 M HA -0.196 4.160 4.480 -0.206 0.000 0.260 257 M C 1.575 177.757 176.300 -0.197 0.000 1.068 257 M CA 1.856 57.063 55.300 -0.156 0.000 1.109 257 M CB -0.078 32.315 32.600 -0.344 0.000 1.342 257 M HN 0.021 nan 8.290 nan 0.000 0.405 258 F N -0.974 118.916 119.950 -0.100 0.000 2.146 258 F HA -0.137 4.263 4.527 -0.210 0.000 0.298 258 F C 1.840 177.750 175.800 0.183 0.000 1.096 258 F CA 1.231 59.219 58.000 -0.020 0.000 1.275 258 F CB -0.794 38.193 39.000 -0.021 0.000 1.008 258 F HN 0.049 nan 8.300 nan 0.000 0.480 259 F N 0.563 120.655 119.950 0.236 0.000 2.095 259 F HA -0.180 4.222 4.527 -0.208 0.000 0.298 259 F C 2.466 178.343 175.800 0.129 0.000 1.104 259 F CA 1.437 59.563 58.000 0.211 0.000 1.232 259 F CB -0.759 38.397 39.000 0.260 0.000 0.987 259 F HN -0.183 nan 8.300 nan 0.000 0.475 260 R N -0.275 120.354 120.500 0.217 0.000 2.096 260 R HA -0.114 4.103 4.340 -0.206 0.000 0.235 260 R C 2.365 178.694 176.300 0.047 0.000 1.127 260 R CA 1.179 57.254 56.100 -0.042 0.000 0.968 260 R CB -0.770 29.436 30.300 -0.158 0.000 0.861 260 R HN 0.294 nan 8.270 nan 0.000 0.440 261 A N 1.084 123.962 122.820 0.097 0.000 1.930 261 A HA -0.029 4.168 4.320 -0.206 0.000 0.217 261 A C 2.327 180.183 177.584 0.452 0.000 1.175 261 A CA 1.444 53.596 52.037 0.193 0.000 0.627 261 A CB -0.404 18.559 19.000 -0.062 0.000 0.815 261 A HN 0.374 nan 8.150 nan 0.000 0.443 262 A N 0.003 123.088 122.820 0.442 0.000 1.873 262 A HA 0.200 4.396 4.320 -0.206 0.000 0.215 262 A C 2.505 180.167 177.584 0.131 0.000 1.186 262 A CA 1.948 54.115 52.037 0.216 0.000 0.616 262 A CB -1.021 17.971 19.000 -0.015 0.000 0.823 262 A HN 0.996 nan 8.150 nan 0.000 0.442 263 A N -0.221 122.676 122.820 0.127 0.000 1.902 263 A HA -0.179 4.017 4.320 -0.206 0.000 0.217 263 A C 2.251 179.905 177.584 0.116 0.000 1.181 263 A CA 1.829 53.929 52.037 0.105 0.000 0.623 263 A CB -0.525 18.550 19.000 0.125 0.000 0.818 263 A HN 0.569 nan 8.150 nan 0.000 0.443 264 R N -0.358 120.223 120.500 0.135 0.000 2.083 264 R HA -0.125 4.092 4.340 -0.206 0.000 0.237 264 R C 2.246 178.712 176.300 0.276 0.000 1.137 264 R CA 1.625 57.795 56.100 0.116 0.000 0.951 264 R CB -0.427 29.860 30.300 -0.022 0.000 0.851 264 R HN 0.425 nan 8.270 nan 0.000 0.434 265 A N 0.383 123.445 122.820 0.403 0.000 1.969 265 A HA -0.192 4.005 4.320 -0.206 0.000 0.218 265 A C 2.062 179.741 177.584 0.158 0.000 1.169 265 A CA 1.335 53.574 52.037 0.336 0.000 0.635 265 A CB -0.472 18.688 19.000 0.267 0.000 0.810 265 A HN 0.589 nan 8.150 nan 0.000 0.445 266 Q N -0.017 119.847 119.800 0.106 0.000 2.046 266 Q HA -0.165 4.052 4.340 -0.206 0.000 0.200 266 Q C 1.857 177.897 176.000 0.067 0.000 0.975 266 Q CA 1.629 57.464 55.803 0.054 0.000 0.836 266 Q CB -0.144 28.609 28.738 0.026 0.000 0.896 266 Q HN 0.646 nan 8.270 nan 0.000 0.428 267 K N 0.048 120.496 120.400 0.079 0.000 2.160 267 K HA -0.168 4.029 4.320 -0.206 0.000 0.206 267 K C 1.891 178.536 176.600 0.074 0.000 1.047 267 K CA 1.322 57.648 56.287 0.066 0.000 0.930 267 K CB 0.073 32.608 32.500 0.058 0.000 0.720 267 K HN 0.266 nan 8.250 nan 0.000 0.450 268 E N -0.486 119.779 120.200 0.108 0.000 2.230 268 E HA -0.063 4.163 4.350 -0.206 0.000 0.192 268 E C 1.846 178.496 176.600 0.082 0.000 0.987 268 E CA 1.463 57.930 56.400 0.112 0.000 0.841 268 E CB 0.395 30.205 29.700 0.184 0.000 0.783 268 E HN 0.485 nan 8.360 nan 0.000 0.481 269 T N -4.379 110.219 114.554 0.073 0.000 2.955 269 T HA 0.315 4.541 4.350 -0.206 0.000 0.251 269 T C 1.493 176.220 174.700 0.045 0.000 1.002 269 T CA 0.620 62.752 62.100 0.053 0.000 0.970 269 T CB 0.836 69.729 68.868 0.043 0.000 1.091 269 T HN 0.163 nan 8.240 nan 0.000 0.495 270 G N 1.868 110.693 108.800 0.042 0.000 2.143 270 G HA2 -0.001 3.835 3.960 -0.206 0.000 0.248 270 G HA3 -0.001 3.835 3.960 -0.206 0.000 0.248 270 G C 0.310 175.226 174.900 0.028 0.000 0.991 270 G CA 0.009 45.130 45.100 0.035 0.000 0.689 270 G HN 1.214 nan 8.290 nan 0.000 0.522 271 A N -0.536 122.296 122.820 0.019 0.000 2.407 271 A HA 0.670 4.867 4.320 -0.206 0.000 0.248 271 A C 0.904 178.469 177.584 -0.032 0.000 1.082 271 A CA 0.304 52.346 52.037 0.008 0.000 0.785 271 A CB 0.843 19.834 19.000 -0.015 0.000 1.020 271 A HN 1.176 nan 8.150 nan 0.000 0.489 272 V N 2.608 122.496 119.914 -0.044 0.000 2.715 272 V HA 0.156 4.153 4.120 -0.206 0.000 0.299 272 V C 0.287 176.306 176.094 -0.125 0.000 1.054 272 V CA 0.367 62.581 62.300 -0.142 0.000 1.077 272 V CB 0.897 32.510 31.823 -0.350 0.000 0.972 272 V HN 0.627 nan 8.190 nan 0.000 0.484 273 I N 5.579 126.070 120.570 -0.133 0.000 2.378 273 I HA 0.483 4.530 4.170 -0.206 0.000 0.291 273 I C -0.463 175.583 176.117 -0.118 0.000 0.992 273 I CA -0.237 60.980 61.300 -0.139 0.000 1.154 273 I CB 1.531 39.454 38.000 -0.128 0.000 1.315 273 I HN 0.399 nan 8.210 nan 0.000 0.448 274 I N 5.374 125.878 120.570 -0.111 0.000 2.465 274 I HA 0.412 4.458 4.170 -0.206 0.000 0.291 274 I C 0.183 176.268 176.117 -0.053 0.000 1.014 274 I CA -0.362 60.899 61.300 -0.064 0.000 1.093 274 I CB 2.270 40.241 38.000 -0.048 0.000 1.267 274 I HN 0.576 nan 8.210 nan 0.000 0.431 275 T N 1.407 115.952 114.554 -0.015 0.000 2.910 275 T HA 0.547 4.773 4.350 -0.206 0.000 0.287 275 T C -0.925 173.813 174.700 0.063 0.000 1.050 275 T CA -0.684 61.424 62.100 0.012 0.000 1.011 275 T CB 1.917 70.798 68.868 0.022 0.000 1.195 275 T HN 0.757 nan 8.240 nan 0.000 0.540 276 H N -0.400 118.636 119.070 -0.057 0.000 2.600 276 H HA 0.665 5.098 4.556 -0.204 0.000 0.357 276 H C -0.665 174.583 175.328 -0.134 0.000 1.106 276 H CA -0.782 55.121 56.048 -0.241 0.000 1.193 276 H CB 1.979 31.678 29.762 -0.105 0.000 1.594 276 H HN 0.956 nan 8.280 nan 0.000 0.526 277 T N 1.771 116.143 114.554 -0.303 0.000 2.918 277 T HA 0.240 4.466 4.350 -0.206 0.000 0.286 277 T C -0.196 174.244 174.700 -0.433 0.000 1.026 277 T CA -1.110 60.891 62.100 -0.165 0.000 1.031 277 T CB 1.951 70.780 68.868 -0.065 0.000 1.046 277 T HN 0.577 nan 8.240 nan 0.000 0.479 278 Q N 0.943 120.564 119.800 -0.298 0.000 2.340 278 Q HA 0.298 4.514 4.340 -0.206 0.000 0.259 278 Q C -0.323 175.546 176.000 -0.219 0.000 0.964 278 Q CA 0.094 55.694 55.803 -0.339 0.000 0.900 278 Q CB 0.269 28.773 28.738 -0.391 0.000 1.228 278 Q HN 0.848 nan 8.270 nan 0.000 0.449 279 E N 3.269 123.342 120.200 -0.211 0.000 2.252 279 E HA -0.280 3.946 4.350 -0.206 0.000 0.218 279 E C 0.236 176.713 176.600 -0.205 0.000 1.253 279 E CA 0.510 56.798 56.400 -0.187 0.000 0.705 279 E CB -1.636 27.974 29.700 -0.150 0.000 1.172 279 E HN 1.135 nan 8.360 nan 0.000 0.369 280 G N 0.149 108.818 108.800 -0.218 0.000 2.179 280 G HA2 -0.374 3.462 3.960 -0.206 0.000 0.257 280 G HA3 -0.374 3.462 3.960 -0.206 0.000 0.257 280 G C 0.270 174.935 174.900 -0.392 0.000 1.010 280 G CA 1.035 45.948 45.100 -0.312 0.000 0.736 280 G HN 0.848 nan 8.290 nan 0.000 0.513 281 T N -4.301 110.153 114.554 -0.167 0.000 2.916 281 T HA 0.663 4.889 4.350 -0.206 0.000 0.292 281 T C 0.891 175.630 174.700 0.066 0.000 1.055 281 T CA 0.163 62.221 62.100 -0.071 0.000 1.009 281 T CB 1.685 70.496 68.868 -0.095 0.000 1.118 281 T HN 1.026 nan 8.240 nan 0.000 0.497 282 M N -0.682 118.984 119.600 0.110 0.000 2.939 282 M HA -0.183 4.173 4.480 -0.206 0.000 0.194 282 M C 1.398 177.711 176.300 0.021 0.000 0.617 282 M CA 1.166 56.495 55.300 0.047 0.000 0.734 282 M CB -2.724 29.866 32.600 -0.018 0.000 2.637 282 M HN 1.054 nan 8.290 nan 0.000 0.316 283 G N 1.344 110.170 108.800 0.044 0.000 2.514 283 G HA2 -0.174 3.663 3.960 -0.206 0.000 0.217 283 G HA3 -0.174 3.663 3.960 -0.206 0.000 0.217 283 G C -0.860 173.909 174.900 -0.218 0.000 1.198 283 G CA 1.540 46.543 45.100 -0.162 0.000 0.780 283 G HN 0.443 nan 8.290 nan 0.000 0.565 284 P HA 0.012 nan 4.420 nan 0.000 0.217 284 P C 1.470 178.616 177.300 -0.256 0.000 1.150 284 P CA 1.260 64.237 63.100 -0.206 0.000 0.832 284 P CB 0.064 31.740 31.700 -0.039 0.000 0.787 285 E N -0.478 119.645 120.200 -0.127 0.000 2.077 285 E HA -0.187 4.039 4.350 -0.206 0.000 0.193 285 E C 2.181 178.716 176.600 -0.109 0.000 0.989 285 E CA 1.209 57.546 56.400 -0.106 0.000 0.800 285 E CB -0.680 28.967 29.700 -0.087 0.000 0.746 285 E HN 0.364 nan 8.360 nan 0.000 0.452 286 Q N -0.285 119.467 119.800 -0.080 0.000 2.016 286 Q HA -0.102 4.114 4.340 -0.206 0.000 0.200 286 Q C 2.275 178.314 176.000 0.065 0.000 0.978 286 Q CA 1.337 57.188 55.803 0.080 0.000 0.833 286 Q CB -0.234 28.626 28.738 0.203 0.000 0.895 286 Q HN 0.312 nan 8.270 nan 0.000 0.427 287 A N 1.269 123.995 122.820 -0.157 0.000 1.865 287 A HA -0.199 3.998 4.320 -0.206 0.000 0.217 287 A C 2.318 179.657 177.584 -0.409 0.000 1.191 287 A CA 1.878 53.725 52.037 -0.316 0.000 0.623 287 A CB -0.960 17.686 19.000 -0.591 0.000 0.826 287 A HN 0.422 nan 8.150 nan 0.000 0.444 288 A N -1.816 120.642 122.820 -0.602 0.000 1.877 288 A HA -0.146 4.050 4.320 -0.206 0.000 0.216 288 A C 2.185 179.772 177.584 0.005 0.000 1.186 288 A CA 1.767 53.635 52.037 -0.282 0.000 0.620 288 A CB -0.866 18.056 19.000 -0.129 0.000 0.822 288 A HN 0.685 nan 8.150 nan 0.000 0.443 289 Y N 0.298 120.569 120.300 -0.048 0.000 2.224 289 Y HA -0.128 4.299 4.550 -0.206 0.000 0.289 289 Y C 2.034 178.071 175.900 0.228 0.000 1.146 289 Y CA 1.705 59.856 58.100 0.086 0.000 1.182 289 Y CB -0.200 38.262 38.460 0.003 0.000 0.983 289 Y HN 0.230 nan 8.280 nan 0.000 0.524 290 L N -0.872 120.516 121.223 0.275 0.000 2.027 290 L HA -0.255 3.961 4.340 -0.206 0.000 0.206 290 L C 2.345 179.273 176.870 0.098 0.000 1.074 290 L CA 1.114 56.086 54.840 0.221 0.000 0.745 290 L CB -0.662 41.516 42.059 0.199 0.000 0.898 290 L HN 0.241 nan 8.230 nan 0.000 0.433 291 L N -0.471 120.784 121.223 0.053 0.000 2.083 291 L HA -0.226 3.991 4.340 -0.206 0.000 0.209 291 L C 2.462 179.317 176.870 -0.025 0.000 1.083 291 L CA 1.346 56.207 54.840 0.036 0.000 0.752 291 L CB -0.648 41.461 42.059 0.083 0.000 0.899 291 L HN 0.388 nan 8.230 nan 0.000 0.433 292 E N -0.410 119.738 120.200 -0.087 0.000 2.204 292 E HA -0.202 4.025 4.350 -0.206 0.000 0.195 292 E C 1.343 177.657 176.600 -0.476 0.000 0.990 292 E CA 0.836 57.082 56.400 -0.257 0.000 0.821 292 E CB 0.178 29.685 29.700 -0.321 0.000 0.750 292 E HN 0.551 nan 8.360 nan 0.000 0.477 293 H N -1.630 117.340 119.070 -0.168 0.000 2.507 293 H HA 0.195 4.629 4.556 -0.205 0.000 0.294 293 H C 0.937 176.227 175.328 -0.064 0.000 1.064 293 H CA 0.608 56.573 56.048 -0.139 0.000 1.138 293 H CB 1.105 30.760 29.762 -0.178 0.000 1.515 293 H HN 0.356 nan 8.280 nan 0.000 0.547 294 G N 0.906 109.697 108.800 -0.014 0.000 2.157 294 G HA2 -0.281 3.555 3.960 -0.206 0.000 0.248 294 G HA3 -0.281 3.555 3.960 -0.206 0.000 0.248 294 G C 0.640 175.560 174.900 0.034 0.000 0.979 294 G CA 0.162 45.267 45.100 0.008 0.000 0.650 294 G HN 0.661 nan 8.290 nan 0.000 0.529 295 A N -0.128 122.723 122.820 0.051 0.000 2.406 295 A HA 0.508 4.704 4.320 -0.206 0.000 0.243 295 A C 0.348 177.956 177.584 0.040 0.000 1.082 295 A CA 0.715 52.782 52.037 0.050 0.000 0.786 295 A CB 0.407 19.443 19.000 0.060 0.000 1.029 295 A HN 0.553 nan 8.150 nan 0.000 0.495 296 D N 1.386 121.808 120.400 0.035 0.000 2.274 296 D HA 0.315 4.831 4.640 -0.206 0.000 0.239 296 D C -1.389 174.936 176.300 0.042 0.000 1.104 296 D CA -2.087 51.934 54.000 0.035 0.000 0.840 296 D CB 1.214 42.032 40.800 0.031 0.000 1.100 296 D HN 0.160 nan 8.370 nan 0.000 0.477 297 P HA -0.183 nan 4.420 nan 0.000 0.218 297 P C 0.616 177.947 177.300 0.053 0.000 1.146 297 P CA 0.898 64.029 63.100 0.050 0.000 0.813 297 P CB 0.340 32.070 31.700 0.050 0.000 0.778 298 K N 0.031 120.463 120.400 0.054 0.000 2.525 298 K HA 0.034 4.231 4.320 -0.206 0.000 0.192 298 K C 1.207 177.911 176.600 0.173 0.000 1.029 298 K CA 0.525 56.877 56.287 0.108 0.000 1.029 298 K CB 0.013 32.555 32.500 0.071 0.000 0.814 298 K HN 0.361 nan 8.250 nan 0.000 0.503 299 K N 0.281 120.733 120.400 0.087 0.000 2.619 299 K HA 0.331 4.527 4.320 -0.206 0.000 0.201 299 K C -0.208 176.376 176.600 -0.027 0.000 1.090 299 K CA -0.059 56.224 56.287 -0.007 0.000 1.063 299 K CB 0.953 33.436 32.500 -0.027 0.000 0.810 299 K HN -0.041 nan 8.250 nan 0.000 0.506 300 I N 1.217 121.820 120.570 0.056 0.000 2.545 300 I HA 0.308 4.354 4.170 -0.206 0.000 0.292 300 I C -0.741 175.433 176.117 0.095 0.000 1.040 300 I CA -1.286 60.035 61.300 0.035 0.000 1.068 300 I CB 2.456 40.481 38.000 0.043 0.000 1.251 300 I HN -0.297 nan 8.210 nan 0.000 0.424 301 V N 6.529 126.461 119.914 0.029 0.000 2.443 301 V HA 0.384 4.380 4.120 -0.206 0.000 0.293 301 V C -0.152 175.966 176.094 0.041 0.000 1.021 301 V CA -0.600 61.736 62.300 0.060 0.000 0.848 301 V CB 1.841 33.660 31.823 -0.007 0.000 0.998 301 V HN 0.393 nan 8.190 nan 0.000 0.424 302 I N 4.596 125.195 120.570 0.049 0.000 2.337 302 I HA 0.426 4.472 4.170 -0.206 0.000 0.291 302 I C 1.053 177.176 176.117 0.011 0.000 1.046 302 I CA 0.437 61.745 61.300 0.015 0.000 1.324 302 I CB 0.897 38.883 38.000 -0.023 0.000 1.409 302 I HN 0.679 nan 8.210 nan 0.000 0.494 303 G N 4.272 113.065 108.800 -0.012 0.000 2.522 303 G HA2 0.331 4.168 3.960 -0.206 0.000 0.304 303 G HA3 0.331 4.168 3.960 -0.206 0.000 0.304 303 G C 0.142 174.991 174.900 -0.084 0.000 1.210 303 G CA -0.248 44.833 45.100 -0.031 0.000 0.960 303 G HN 0.771 nan 8.290 nan 0.000 0.497 304 H N -1.226 117.776 119.070 -0.114 0.000 2.822 304 H HA -0.130 4.302 4.556 -0.206 0.000 0.295 304 H C 1.875 177.057 175.328 -0.244 0.000 1.151 304 H CA 0.691 56.611 56.048 -0.214 0.000 1.151 304 H CB -1.283 28.313 29.762 -0.277 0.000 1.343 304 H HN 0.310 nan 8.280 nan 0.000 0.382 305 M N -0.705 118.807 119.600 -0.147 0.000 2.358 305 M HA -0.091 4.266 4.480 -0.206 0.000 0.264 305 M C 2.498 178.567 176.300 -0.385 0.000 1.064 305 M CA 1.532 56.679 55.300 -0.255 0.000 1.093 305 M CB -1.024 31.424 32.600 -0.253 0.000 1.401 305 M HN 0.685 nan 8.290 nan 0.000 0.440 306 C N -1.463 117.461 119.300 -0.627 0.000 2.485 306 C HA 0.190 4.526 4.460 -0.206 0.000 0.283 306 C C 2.286 177.079 174.990 -0.328 0.000 1.478 306 C CA 0.175 58.787 59.018 -0.677 0.000 1.741 306 C CB -2.333 25.005 27.740 -0.671 0.000 1.675 306 C HN 0.568 nan 8.230 nan 0.000 0.573 307 G N 0.491 109.133 108.800 -0.263 0.000 2.848 307 G HA2 0.029 3.865 3.960 -0.206 0.000 0.208 307 G HA3 0.029 3.865 3.960 -0.206 0.000 0.208 307 G C 0.413 175.186 174.900 -0.210 0.000 1.152 307 G CA 0.110 45.072 45.100 -0.230 0.000 0.789 307 G HN 0.617 nan 8.290 nan 0.000 0.531 308 N N 0.004 118.602 118.700 -0.170 0.000 2.284 308 N HA 0.188 4.805 4.740 -0.206 0.000 0.300 308 N C 0.547 176.108 175.510 0.085 0.000 1.047 308 N CA -0.063 52.884 53.050 -0.172 0.000 0.821 308 N CB 1.885 40.092 38.487 -0.468 0.000 1.337 308 N HN -0.036 nan 8.380 nan 0.000 0.482 309 T N -1.530 113.039 114.554 0.026 0.000 3.134 309 T HA 0.127 4.354 4.350 -0.206 0.000 0.260 309 T C 0.014 174.764 174.700 0.083 0.000 1.027 309 T CA -0.277 61.854 62.100 0.053 0.000 0.913 309 T CB -0.012 68.852 68.868 -0.006 0.000 1.046 309 T HN 0.271 nan 8.240 nan 0.000 0.553 310 D N 3.164 123.655 120.400 0.152 0.000 2.396 310 D HA 0.260 4.776 4.640 -0.206 0.000 0.225 310 D C -1.328 175.163 176.300 0.319 0.000 1.121 310 D CA -2.550 51.548 54.000 0.163 0.000 0.853 310 D CB 2.002 42.870 40.800 0.114 0.000 1.043 310 D HN 0.030 nan 8.370 nan 0.000 0.500 311 P HA -0.137 nan 4.420 nan 0.000 0.223 311 P C 0.664 178.089 177.300 0.209 0.000 1.144 311 P CA 0.721 63.905 63.100 0.139 0.000 0.783 311 P CB 0.695 32.427 31.700 0.052 0.000 0.771 312 D N -1.236 119.280 120.400 0.193 0.000 2.162 312 D HA -0.143 4.374 4.640 -0.206 0.000 0.203 312 D C 1.919 178.321 176.300 0.170 0.000 0.967 312 D CA 0.826 54.916 54.000 0.149 0.000 0.840 312 D CB -0.553 40.317 40.800 0.115 0.000 0.972 312 D HN 0.174 nan 8.370 nan 0.000 0.482 313 Y N 1.599 121.948 120.300 0.081 0.000 2.181 313 Y HA -0.256 4.170 4.550 -0.206 0.000 0.288 313 Y C 2.154 178.017 175.900 -0.061 0.000 1.146 313 Y CA 1.883 59.977 58.100 -0.011 0.000 1.164 313 Y CB -0.470 37.949 38.460 -0.068 0.000 0.982 313 Y HN 0.057 nan 8.280 nan 0.000 0.515 314 H N -0.358 118.702 119.070 -0.017 0.000 2.321 314 H HA -0.055 4.378 4.556 -0.205 0.000 0.300 314 H C 2.312 177.521 175.328 -0.199 0.000 1.087 314 H CA 2.101 58.070 56.048 -0.132 0.000 1.319 314 H CB -0.250 29.517 29.762 0.008 0.000 1.379 314 H HN 0.249 nan 8.280 nan 0.000 0.501 315 R N 0.507 120.996 120.500 -0.019 0.000 2.120 315 R HA -0.113 4.103 4.340 -0.206 0.000 0.234 315 R C 2.211 178.456 176.300 -0.092 0.000 1.123 315 R CA 1.154 57.185 56.100 -0.116 0.000 0.975 315 R CB -0.091 30.216 30.300 0.010 0.000 0.866 315 R HN 0.279 nan 8.270 nan 0.000 0.446 316 K N 0.130 120.491 120.400 -0.064 0.000 2.057 316 K HA -0.114 4.082 4.320 -0.206 0.000 0.207 316 K C 1.754 178.349 176.600 -0.008 0.000 1.049 316 K CA 1.774 58.035 56.287 -0.043 0.000 0.931 316 K CB 0.100 32.583 32.500 -0.029 0.000 0.714 316 K HN 0.104 nan 8.250 nan 0.000 0.440 317 T N 1.453 115.937 114.554 -0.118 0.000 2.770 317 T HA -0.057 4.170 4.350 -0.206 0.000 0.263 317 T C 1.753 176.469 174.700 0.026 0.000 1.039 317 T CA 0.964 63.031 62.100 -0.055 0.000 1.142 317 T CB -0.103 68.582 68.868 -0.304 0.000 0.868 317 T HN 0.129 nan 8.240 nan 0.000 0.435 318 L N 1.033 122.190 121.223 -0.110 0.000 2.191 318 L HA -0.043 4.173 4.340 -0.206 0.000 0.212 318 L C 2.864 179.693 176.870 -0.069 0.000 1.103 318 L CA 0.805 55.556 54.840 -0.148 0.000 0.769 318 L CB -0.580 41.205 42.059 -0.456 0.000 0.908 318 L HN 0.240 nan 8.230 nan 0.000 0.438 319 A N -1.021 121.754 122.820 -0.076 0.000 2.125 319 A HA -0.193 4.004 4.320 -0.206 0.000 0.219 319 A C 1.825 179.292 177.584 -0.194 0.000 1.156 319 A CA 1.101 53.065 52.037 -0.122 0.000 0.671 319 A CB -0.669 18.216 19.000 -0.192 0.000 0.794 319 A HN 0.435 nan 8.150 nan 0.000 0.459 320 Y N -0.910 119.359 120.300 -0.051 0.000 2.561 320 Y HA 0.244 4.671 4.550 -0.205 0.000 0.291 320 Y C 2.002 177.877 175.900 -0.042 0.000 1.141 320 Y CA 0.669 58.746 58.100 -0.038 0.000 1.303 320 Y CB 0.010 38.449 38.460 -0.035 0.000 1.015 320 Y HN 0.462 nan 8.280 nan 0.000 0.547 321 G N 0.179 109.004 108.800 0.042 0.000 2.157 321 G HA2 -0.280 3.556 3.960 -0.206 0.000 0.248 321 G HA3 -0.280 3.556 3.960 -0.206 0.000 0.248 321 G C 0.301 175.158 174.900 -0.071 0.000 0.979 321 G CA 0.166 45.253 45.100 -0.021 0.000 0.650 321 G HN 0.407 nan 8.290 nan 0.000 0.529 322 V N -2.556 117.349 119.914 -0.014 0.000 3.295 322 V HA 0.813 4.810 4.120 -0.206 0.000 0.308 322 V C 0.687 176.729 176.094 -0.087 0.000 1.068 322 V CA -1.658 60.630 62.300 -0.019 0.000 1.062 322 V CB 0.736 32.589 31.823 0.049 0.000 1.162 322 V HN 0.240 nan 8.190 nan 0.000 0.456 323 Y N 1.526 121.829 120.300 0.004 0.000 2.335 323 Y HA 0.705 5.132 4.550 -0.206 0.000 0.323 323 Y C 0.579 176.488 175.900 0.015 0.000 1.224 323 Y CA -0.237 57.870 58.100 0.010 0.000 1.241 323 Y CB 1.364 39.820 38.460 -0.008 0.000 1.235 323 Y HN 0.787 nan 8.280 nan 0.000 0.492 324 I N -0.209 120.489 120.570 0.214 0.000 2.892 324 I HA 0.997 5.044 4.170 -0.206 0.000 0.306 324 I C -1.206 175.044 176.117 0.221 0.000 1.078 324 I CA -1.222 60.173 61.300 0.159 0.000 1.032 324 I CB 2.371 40.446 38.000 0.125 0.000 1.229 324 I HN 0.546 nan 8.210 nan 0.000 0.435 325 A N 3.674 126.604 122.820 0.183 0.000 2.374 325 A HA 0.751 4.947 4.320 -0.206 0.000 0.305 325 A C -1.487 176.223 177.584 0.211 0.000 1.053 325 A CA -0.332 51.841 52.037 0.227 0.000 0.726 325 A CB 0.885 19.982 19.000 0.162 0.000 1.229 325 A HN 0.591 nan 8.150 nan 0.000 0.431 326 F N 2.519 122.515 119.950 0.076 0.000 2.384 326 F HA 0.249 4.653 4.527 -0.205 0.000 0.359 326 F C 0.288 176.122 175.800 0.057 0.000 1.143 326 F CA -0.670 57.346 58.000 0.026 0.000 1.216 326 F CB 1.055 40.107 39.000 0.087 0.000 1.512 326 F HN 0.648 nan 8.300 nan 0.000 0.573 327 D N -0.352 120.110 120.400 0.103 0.000 2.501 327 D HA 0.131 4.647 4.640 -0.206 0.000 0.226 327 D C 0.772 177.075 176.300 0.006 0.000 1.198 327 D CA -0.125 53.933 54.000 0.097 0.000 0.830 327 D CB 0.010 40.859 40.800 0.081 0.000 1.014 327 D HN 0.344 nan 8.370 nan 0.000 0.496 328 R N -0.102 120.349 120.500 -0.082 0.000 2.668 328 R HA 0.245 4.461 4.340 -0.206 0.000 0.435 328 R C -0.593 175.671 176.300 -0.060 0.000 1.059 328 R CA -0.680 55.346 56.100 -0.122 0.000 1.073 328 R CB 0.119 30.209 30.300 -0.350 0.000 1.401 328 R HN 0.006 nan 8.270 nan 0.000 0.590 329 F N 0.820 120.799 119.950 0.048 0.000 2.608 329 F HA 0.058 4.462 4.527 -0.206 0.000 0.380 329 F C 1.767 177.748 175.800 0.303 0.000 1.083 329 F CA 2.026 60.101 58.000 0.126 0.000 1.266 329 F CB 0.943 39.956 39.000 0.023 0.000 1.076 329 F HN 0.452 nan 8.300 nan 0.000 0.574 330 G N 3.403 112.435 108.800 0.387 0.000 2.232 330 G HA2 -0.272 3.564 3.960 -0.206 0.000 0.226 330 G HA3 -0.272 3.564 3.960 -0.206 0.000 0.226 330 G C 0.033 174.890 174.900 -0.072 0.000 0.996 330 G CA -0.303 44.886 45.100 0.149 0.000 0.626 330 G HN 0.540 nan 8.290 nan 0.000 0.509 331 I N 2.440 122.859 120.570 -0.253 0.000 2.297 331 I HA 0.466 4.513 4.170 -0.206 0.000 0.291 331 I C 0.221 176.147 176.117 -0.318 0.000 1.033 331 I CA -0.271 60.717 61.300 -0.519 0.000 1.253 331 I CB 1.065 38.625 38.000 -0.734 0.000 1.396 331 I HN 0.377 nan 8.210 nan 0.000 0.476 332 Q N 4.538 124.183 119.800 -0.257 0.000 2.309 332 Q HA 0.635 4.852 4.340 -0.206 0.000 0.273 332 Q C 0.209 176.096 176.000 -0.188 0.000 1.040 332 Q CA -0.707 54.983 55.803 -0.189 0.000 0.834 332 Q CB 2.408 31.085 28.738 -0.102 0.000 1.345 332 Q HN 0.781 nan 8.270 nan 0.000 0.414 333 G N 1.454 110.130 108.800 -0.207 0.000 2.279 333 G HA2 -0.234 3.602 3.960 -0.206 0.000 0.223 333 G HA3 -0.234 3.602 3.960 -0.206 0.000 0.223 333 G C -0.061 174.521 174.900 -0.531 0.000 1.015 333 G CA -0.004 44.952 45.100 -0.239 0.000 0.621 333 G HN 0.494 nan 8.290 nan 0.000 0.506 334 M N 0.452 119.724 119.600 -0.546 0.000 2.268 334 M HA 0.573 4.929 4.480 -0.206 0.000 0.344 334 M C 0.897 176.976 176.300 -0.369 0.000 1.106 334 M CA -0.492 54.446 55.300 -0.604 0.000 1.010 334 M CB 2.374 34.633 32.600 -0.569 0.000 1.649 334 M HN 0.534 nan 8.290 nan 0.000 0.443 335 V N 1.832 121.572 119.914 -0.289 0.000 5.872 335 V HA -0.197 3.799 4.120 -0.206 0.000 0.326 335 V C 0.864 176.849 176.094 -0.181 0.000 0.395 335 V CA 0.746 62.934 62.300 -0.186 0.000 0.703 335 V CB -2.694 29.026 31.823 -0.172 0.000 0.420 335 V HN 1.334 nan 8.190 nan 0.000 1.407 336 G N -0.543 108.149 108.800 -0.180 0.000 2.390 336 G HA2 0.082 3.919 3.960 -0.206 0.000 0.299 336 G HA3 0.082 3.919 3.960 -0.206 0.000 0.299 336 G C 0.385 175.189 174.900 -0.161 0.000 1.002 336 G CA 0.656 45.669 45.100 -0.145 0.000 0.979 336 G HN 2.440 nan 8.290 nan 0.000 0.513 337 A N 0.396 123.099 122.820 -0.196 0.000 2.322 337 A HA 0.841 5.038 4.320 -0.206 0.000 0.269 337 A C -0.420 177.063 177.584 -0.168 0.000 1.094 337 A CA -0.700 51.214 52.037 -0.205 0.000 0.807 337 A CB 0.826 19.671 19.000 -0.258 0.000 1.047 337 A HN 0.380 nan 8.150 nan 0.000 0.487 338 P HA 0.354 nan 4.420 nan 0.000 0.297 338 P C -0.144 177.086 177.300 -0.118 0.000 1.303 338 P CA -0.020 63.005 63.100 -0.126 0.000 0.753 338 P CB 0.335 31.958 31.700 -0.129 0.000 1.281 339 T N -4.046 110.460 114.554 -0.079 0.000 2.950 339 T HA 0.271 4.498 4.350 -0.206 0.000 0.288 339 T C 0.772 175.454 174.700 -0.030 0.000 1.035 339 T CA -0.609 61.462 62.100 -0.048 0.000 1.028 339 T CB 0.759 69.618 68.868 -0.014 0.000 1.109 339 T HN 0.155 nan 8.240 nan 0.000 0.514 340 D N 0.447 120.864 120.400 0.030 0.000 2.178 340 D HA -0.118 4.398 4.640 -0.206 0.000 0.201 340 D C 2.009 178.378 176.300 0.115 0.000 0.980 340 D CA 1.518 55.582 54.000 0.106 0.000 0.842 340 D CB -0.005 40.961 40.800 0.276 0.000 0.948 340 D HN 0.928 nan 8.370 nan 0.000 0.472 341 E N 0.982 121.231 120.200 0.081 0.000 2.150 341 E HA -0.143 4.083 4.350 -0.206 0.000 0.193 341 E C 1.641 178.272 176.600 0.051 0.000 0.985 341 E CA 0.807 57.249 56.400 0.070 0.000 0.814 341 E CB -0.311 29.420 29.700 0.051 0.000 0.752 341 E HN 0.261 nan 8.360 nan 0.000 0.466 342 E N 0.802 121.017 120.200 0.025 0.000 2.106 342 E HA -0.100 4.127 4.350 -0.206 0.000 0.192 342 E C 2.251 178.868 176.600 0.028 0.000 0.984 342 E CA 0.694 57.101 56.400 0.011 0.000 0.806 342 E CB 0.012 29.701 29.700 -0.018 0.000 0.750 342 E HN 0.259 nan 8.360 nan 0.000 0.458 343 R N 0.316 120.825 120.500 0.016 0.000 2.066 343 R HA -0.087 4.130 4.340 -0.206 0.000 0.232 343 R C 2.446 178.848 176.300 0.170 0.000 1.131 343 R CA 1.137 57.269 56.100 0.053 0.000 0.955 343 R CB -0.316 29.825 30.300 -0.265 0.000 0.851 343 R HN 0.048 nan 8.270 nan 0.000 0.432 344 V N 1.116 121.131 119.914 0.170 0.000 2.407 344 V HA -0.240 3.756 4.120 -0.206 0.000 0.248 344 V C 2.464 178.594 176.094 0.060 0.000 1.055 344 V CA 1.755 64.141 62.300 0.143 0.000 1.049 344 V CB -0.605 31.297 31.823 0.132 0.000 0.662 344 V HN 0.318 nan 8.190 nan 0.000 0.455 345 R N 0.114 120.647 120.500 0.055 0.000 2.066 345 R HA -0.157 4.060 4.340 -0.206 0.000 0.232 345 R C 2.355 178.668 176.300 0.020 0.000 1.131 345 R CA 2.111 58.229 56.100 0.031 0.000 0.955 345 R CB -0.455 29.862 30.300 0.028 0.000 0.851 345 R HN 0.544 nan 8.270 nan 0.000 0.432 346 T N 1.879 116.457 114.554 0.041 0.000 2.777 346 T HA -0.140 4.086 4.350 -0.206 0.000 0.266 346 T C 1.677 176.366 174.700 -0.020 0.000 1.040 346 T CA 1.140 63.252 62.100 0.021 0.000 1.141 346 T CB -0.238 68.656 68.868 0.043 0.000 0.868 346 T HN 0.154 nan 8.240 nan 0.000 0.444 347 L N 1.068 122.240 121.223 -0.085 0.000 2.017 347 L HA 0.048 4.264 4.340 -0.206 0.000 0.208 347 L C 2.171 178.932 176.870 -0.181 0.000 1.073 347 L CA 1.581 56.190 54.840 -0.386 0.000 0.745 347 L CB -0.810 40.984 42.059 -0.442 0.000 0.894 347 L HN 0.226 nan 8.230 nan 0.000 0.432 348 L N -0.588 120.585 121.223 -0.084 0.000 2.079 348 L HA -0.204 4.013 4.340 -0.206 0.000 0.210 348 L C 2.639 179.497 176.870 -0.020 0.000 1.081 348 L CA 1.236 56.051 54.840 -0.042 0.000 0.752 348 L CB -0.851 41.199 42.059 -0.017 0.000 0.896 348 L HN 0.411 nan 8.230 nan 0.000 0.433 349 A N -0.164 122.650 122.820 -0.010 0.000 1.969 349 A HA -0.125 4.071 4.320 -0.206 0.000 0.218 349 A C 2.197 179.811 177.584 0.050 0.000 1.169 349 A CA 1.294 53.341 52.037 0.017 0.000 0.635 349 A CB -0.505 18.506 19.000 0.020 0.000 0.810 349 A HN 0.392 nan 8.150 nan 0.000 0.445 350 L N -0.937 120.312 121.223 0.045 0.000 2.131 350 L HA -0.029 4.187 4.340 -0.206 0.000 0.206 350 L C 2.393 179.347 176.870 0.141 0.000 1.087 350 L CA 0.504 55.436 54.840 0.154 0.000 0.767 350 L CB -0.473 41.638 42.059 0.087 0.000 0.917 350 L HN 0.324 nan 8.230 nan 0.000 0.441 351 L N -0.306 120.933 121.223 0.026 0.000 2.093 351 L HA -0.154 4.062 4.340 -0.206 0.000 0.208 351 L C 2.687 179.557 176.870 -0.001 0.000 1.085 351 L CA 1.195 56.039 54.840 0.006 0.000 0.755 351 L CB -0.407 41.632 42.059 -0.033 0.000 0.904 351 L HN 0.215 nan 8.230 nan 0.000 0.435 352 R N -0.385 120.116 120.500 0.002 0.000 2.189 352 R HA -0.102 4.115 4.340 -0.206 0.000 0.218 352 R C 1.275 177.558 176.300 -0.029 0.000 1.074 352 R CA 0.748 56.841 56.100 -0.011 0.000 0.991 352 R CB -0.130 30.168 30.300 -0.002 0.000 0.883 352 R HN 0.295 nan 8.270 nan 0.000 0.457 353 D N -0.780 119.606 120.400 -0.024 0.000 2.349 353 D HA 0.053 4.570 4.640 -0.206 0.000 0.215 353 D C 0.968 177.088 176.300 -0.300 0.000 1.016 353 D CA 0.887 54.818 54.000 -0.115 0.000 0.870 353 D CB 0.756 41.540 40.800 -0.027 0.000 0.917 353 D HN 0.404 nan 8.370 nan 0.000 0.524 354 G N 0.618 109.293 108.800 -0.209 0.000 2.131 354 G HA2 -0.296 3.541 3.960 -0.206 0.000 0.201 354 G HA3 -0.296 3.541 3.960 -0.206 0.000 0.201 354 G C 0.361 175.113 174.900 -0.246 0.000 1.000 354 G CA -0.253 44.711 45.100 -0.226 0.000 0.680 354 G HN 0.285 nan 8.290 nan 0.000 0.514 355 Y N 1.159 121.450 120.300 -0.015 0.000 2.471 355 Y HA 0.152 4.579 4.550 -0.205 0.000 0.286 355 Y C 2.381 178.274 175.900 -0.013 0.000 1.188 355 Y CA 0.593 58.685 58.100 -0.012 0.000 1.286 355 Y CB 0.128 38.590 38.460 0.004 0.000 1.072 355 Y HN 0.636 nan 8.280 nan 0.000 0.517 356 E N 0.949 121.207 120.200 0.096 0.000 2.233 356 E HA -0.269 3.957 4.350 -0.206 0.000 0.199 356 E C 1.040 177.685 176.600 0.075 0.000 1.004 356 E CA 1.464 57.899 56.400 0.058 0.000 0.819 356 E CB -0.276 29.440 29.700 0.026 0.000 0.738 356 E HN 0.406 nan 8.360 nan 0.000 0.478 357 K N -0.037 120.408 120.400 0.075 0.000 2.525 357 K HA 0.007 4.204 4.320 -0.206 0.000 0.192 357 K C 1.120 177.758 176.600 0.064 0.000 1.029 357 K CA 0.453 56.787 56.287 0.078 0.000 1.029 357 K CB 0.223 32.745 32.500 0.037 0.000 0.814 357 K HN 0.257 nan 8.250 nan 0.000 0.503 358 Q N 0.155 119.996 119.800 0.069 0.000 2.139 358 Q HA 0.288 4.504 4.340 -0.206 0.000 0.219 358 Q C -0.560 175.556 176.000 0.192 0.000 0.805 358 Q CA -0.094 55.704 55.803 -0.008 0.000 1.024 358 Q CB 1.026 29.725 28.738 -0.065 0.000 1.163 358 Q HN 0.141 nan 8.270 nan 0.000 0.485 359 I N 0.994 121.680 120.570 0.193 0.000 2.465 359 I HA 0.464 4.511 4.170 -0.206 0.000 0.291 359 I C -0.613 175.547 176.117 0.072 0.000 1.014 359 I CA -0.592 60.797 61.300 0.148 0.000 1.093 359 I CB 1.774 39.803 38.000 0.049 0.000 1.267 359 I HN -0.022 nan 8.210 nan 0.000 0.431 360 M N 6.174 125.817 119.600 0.072 0.000 2.619 360 M HA 0.643 4.999 4.480 -0.206 0.000 0.297 360 M C -1.306 174.972 176.300 -0.036 0.000 1.229 360 M CA -0.609 54.655 55.300 -0.059 0.000 0.860 360 M CB 2.985 35.565 32.600 -0.034 0.000 1.741 360 M HN 0.326 nan 8.290 nan 0.000 0.462 361 L N 0.006 121.106 121.223 -0.205 0.000 2.370 361 L HA 0.853 5.070 4.340 -0.206 0.000 0.266 361 L C -0.444 176.418 176.870 -0.013 0.000 1.002 361 L CA -0.502 54.288 54.840 -0.085 0.000 0.818 361 L CB 2.170 44.051 42.059 -0.297 0.000 1.325 361 L HN 0.713 nan 8.230 nan 0.000 0.418 362 S N -1.539 114.199 115.700 0.064 0.000 2.655 362 S HA 0.420 4.767 4.470 -0.206 0.000 0.266 362 S C -0.613 173.976 174.600 -0.018 0.000 1.149 362 S CA -0.470 57.746 58.200 0.028 0.000 0.818 362 S CB 1.165 64.471 63.200 0.177 0.000 1.130 362 S HN 0.784 nan 8.310 nan 0.000 0.476 363 H N 0.397 119.598 119.070 0.219 0.000 3.046 363 H HA 0.378 4.811 4.556 -0.206 0.000 0.262 363 H C -0.173 175.356 175.328 0.336 0.000 1.044 363 H CA 0.378 56.600 56.048 0.290 0.000 1.209 363 H CB 0.267 30.183 29.762 0.257 0.000 1.507 363 H HN 0.564 nan 8.280 nan 0.000 0.507 364 D N 1.832 122.435 120.400 0.338 0.000 2.723 364 D HA -0.159 4.357 4.640 -0.206 0.000 0.236 364 D C -0.151 176.441 176.300 0.485 0.000 1.138 364 D CA 1.080 55.265 54.000 0.309 0.000 0.676 364 D CB -1.256 39.587 40.800 0.072 0.000 1.069 364 D HN 0.559 nan 8.370 nan 0.000 0.430 365 T N -3.336 111.336 114.554 0.196 0.000 2.813 365 T HA 0.477 4.703 4.350 -0.206 0.000 0.297 365 T C 0.579 175.108 174.700 -0.285 0.000 1.036 365 T CA -0.620 61.277 62.100 -0.337 0.000 1.044 365 T CB 2.029 70.569 68.868 -0.547 0.000 0.993 365 T HN 0.070 nan 8.240 nan 0.000 0.535 366 V N 3.129 122.677 119.914 -0.610 0.000 2.385 366 V HA 0.284 4.280 4.120 -0.206 0.000 0.277 366 V C 0.672 176.454 176.094 -0.521 0.000 1.012 366 V CA -0.903 61.037 62.300 -0.600 0.000 0.832 366 V CB 0.969 32.141 31.823 -1.086 0.000 1.028 366 V HN 0.914 nan 8.190 nan 0.000 0.436 367 N N 2.563 121.058 118.700 -0.341 0.000 2.409 367 N HA 0.024 4.640 4.740 -0.206 0.000 0.179 367 N C 0.152 175.622 175.510 -0.067 0.000 1.032 367 N CA 0.847 53.778 53.050 -0.199 0.000 0.898 367 N CB 1.149 39.530 38.487 -0.176 0.000 0.971 367 N HN 0.443 nan 8.380 nan 0.000 0.441 368 V N 1.296 121.162 119.914 -0.080 0.000 2.498 368 V HA 0.212 4.209 4.120 -0.206 0.000 0.283 368 V C -1.135 174.938 176.094 -0.036 0.000 1.015 368 V CA -0.912 61.407 62.300 0.031 0.000 0.867 368 V CB 0.952 32.843 31.823 0.113 0.000 1.025 368 V HN 0.108 nan 8.190 nan 0.000 0.441 369 W N 4.883 126.235 121.300 0.087 0.000 2.253 369 W HA 0.523 5.059 4.660 -0.208 0.000 0.322 369 W C 0.247 176.794 176.519 0.047 0.000 1.342 369 W CA -0.100 57.326 57.345 0.135 0.000 1.218 369 W CB 0.652 30.319 29.460 0.344 0.000 1.205 369 W HN 0.374 nan 8.180 nan 0.000 0.551 370 L N 3.904 125.163 121.223 0.060 0.000 2.399 370 L HA 0.762 4.978 4.340 -0.206 0.000 0.266 370 L C 1.112 178.035 176.870 0.088 0.000 1.114 370 L CA -0.099 54.650 54.840 -0.151 0.000 0.804 370 L CB 0.545 42.069 42.059 -0.892 0.000 1.146 370 L HN 0.766 nan 8.230 nan 0.000 0.451 371 G N 1.480 110.398 108.800 0.197 0.000 2.512 371 G HA2 -0.197 3.639 3.960 -0.206 0.000 0.210 371 G HA3 -0.197 3.639 3.960 -0.206 0.000 0.210 371 G C -0.663 174.390 174.900 0.255 0.000 1.295 371 G CA -0.538 44.739 45.100 0.294 0.000 0.934 371 G HN 0.695 nan 8.290 nan 0.000 0.554 372 R N 1.026 121.666 120.500 0.233 0.000 2.390 372 R HA 0.500 4.717 4.340 -0.206 0.000 0.291 372 R C -1.900 174.565 176.300 0.274 0.000 1.070 372 R CA -1.060 55.163 56.100 0.205 0.000 1.014 372 R CB 0.265 30.657 30.300 0.153 0.000 1.007 372 R HN 0.375 nan 8.270 nan 0.000 0.466 373 P HA 0.042 nan 4.420 nan 0.000 0.269 373 P C -1.057 176.400 177.300 0.263 0.000 1.217 373 P CA 0.232 63.443 63.100 0.185 0.000 0.783 373 P CB 0.323 32.069 31.700 0.076 0.000 0.898 374 F N -2.777 117.160 119.950 -0.022 0.000 3.090 374 F HA 0.808 5.212 4.527 -0.205 0.000 0.324 374 F C -1.316 174.460 175.800 -0.041 0.000 1.189 374 F CA -0.907 57.066 58.000 -0.044 0.000 0.907 374 F CB 1.141 40.085 39.000 -0.093 0.000 1.445 374 F HN 0.321 nan 8.300 nan 0.000 0.500 375 T N -0.182 114.422 114.554 0.084 0.000 3.578 375 T HA 0.489 4.715 4.350 -0.206 0.000 0.343 375 T C -1.046 173.748 174.700 0.157 0.000 1.126 375 T CA -0.802 61.285 62.100 -0.021 0.000 1.092 375 T CB 0.621 69.475 68.868 -0.023 0.000 1.160 375 T HN 0.930 nan 8.240 nan 0.000 0.469 376 L N 3.079 124.419 121.223 0.195 0.000 2.499 376 L HA 0.270 4.486 4.340 -0.206 0.000 0.281 376 L C -1.593 175.334 176.870 0.095 0.000 1.234 376 L CA -1.403 53.568 54.840 0.220 0.000 0.839 376 L CB -0.403 41.822 42.059 0.277 0.000 1.104 376 L HN 0.447 nan 8.230 nan 0.000 0.500 377 P HA -0.082 nan 4.420 nan 0.000 0.273 377 P C 0.540 177.775 177.300 -0.108 0.000 1.252 377 P CA -0.203 62.819 63.100 -0.130 0.000 0.809 377 P CB 0.450 31.923 31.700 -0.379 0.000 1.017 378 E N 0.514 120.638 120.200 -0.126 0.000 2.107 378 E HA -0.106 4.120 4.350 -0.206 0.000 0.191 378 E C -0.830 175.724 176.600 -0.076 0.000 0.982 378 E CA 1.148 57.505 56.400 -0.072 0.000 0.809 378 E CB -1.319 28.345 29.700 -0.061 0.000 0.756 378 E HN 0.332 nan 8.360 nan 0.000 0.459 379 P HA -0.121 nan 4.420 nan 0.000 0.216 379 P C 0.757 178.110 177.300 0.088 0.000 1.153 379 P CA 1.186 64.211 63.100 -0.125 0.000 0.848 379 P CB -0.039 31.472 31.700 -0.315 0.000 0.787 380 F N -0.191 119.765 119.950 0.010 0.000 2.147 380 F HA 0.193 4.596 4.527 -0.206 0.000 0.291 380 F C 2.485 178.303 175.800 0.031 0.000 1.093 380 F CA 0.196 58.202 58.000 0.010 0.000 1.263 380 F CB -1.922 37.084 39.000 0.010 0.000 1.036 380 F HN -0.154 nan 8.300 nan 0.000 0.481 381 A N 0.319 123.272 122.820 0.222 0.000 1.954 381 A HA -0.338 3.859 4.320 -0.206 0.000 0.222 381 A C 2.165 179.826 177.584 0.129 0.000 1.199 381 A CA 2.462 54.594 52.037 0.158 0.000 0.657 381 A CB -0.950 18.109 19.000 0.098 0.000 0.823 381 A HN 0.366 nan 8.150 nan 0.000 0.463 382 E N -0.237 120.026 120.200 0.105 0.000 2.072 382 E HA -0.139 4.087 4.350 -0.206 0.000 0.191 382 E C 1.941 178.593 176.600 0.086 0.000 0.985 382 E CA 1.741 58.190 56.400 0.083 0.000 0.801 382 E CB -0.368 29.369 29.700 0.062 0.000 0.750 382 E HN 0.571 nan 8.360 nan 0.000 0.452 383 M N -0.468 119.194 119.600 0.103 0.000 2.319 383 M HA 0.014 4.371 4.480 -0.206 0.000 0.265 383 M C 1.232 177.560 176.300 0.045 0.000 1.068 383 M CA 0.889 56.231 55.300 0.070 0.000 1.118 383 M CB -0.362 32.281 32.600 0.073 0.000 1.395 383 M HN 0.177 nan 8.290 nan 0.000 0.435 384 M N 0.294 119.944 119.600 0.084 0.000 2.530 384 M HA 0.066 4.423 4.480 -0.206 0.000 0.231 384 M C 1.613 178.015 176.300 0.171 0.000 1.180 384 M CA 0.328 55.692 55.300 0.108 0.000 0.985 384 M CB -0.720 31.980 32.600 0.167 0.000 1.623 384 M HN 0.219 nan 8.290 nan 0.000 0.475 385 K N 1.668 122.137 120.400 0.115 0.000 2.152 385 K HA -0.133 4.063 4.320 -0.206 0.000 0.206 385 K C 0.649 177.324 176.600 0.126 0.000 1.048 385 K CA 1.207 57.566 56.287 0.121 0.000 0.933 385 K CB 0.109 32.662 32.500 0.089 0.000 0.721 385 K HN 0.363 nan 8.250 nan 0.000 0.447 386 N N -0.081 118.606 118.700 -0.021 0.000 2.268 386 N HA -0.059 4.557 4.740 -0.206 0.000 0.204 386 N C -0.565 174.649 175.510 -0.493 0.000 1.124 386 N CA -0.031 52.823 53.050 -0.327 0.000 0.838 386 N CB -0.024 38.037 38.487 -0.711 0.000 0.994 386 N HN 0.184 nan 8.380 nan 0.000 0.489 387 W N 3.890 125.025 121.300 -0.276 0.000 2.072 387 W HA 0.105 4.640 4.660 -0.207 0.000 0.413 387 W C -0.363 176.096 176.519 -0.100 0.000 0.865 387 W CA -0.445 56.798 57.345 -0.170 0.000 1.579 387 W CB -0.971 28.478 29.460 -0.018 0.000 1.720 387 W HN 0.203 nan 8.180 nan 0.000 0.301 388 H N -0.464 118.541 119.070 -0.107 0.000 3.037 388 H HA 0.329 4.761 4.556 -0.206 0.000 0.355 388 H C 0.528 175.582 175.328 -0.457 0.000 1.263 388 H CA -0.695 55.184 56.048 -0.280 0.000 1.129 388 H CB 0.424 30.102 29.762 -0.140 0.000 1.861 388 H HN -0.086 nan 8.280 nan 0.000 0.546 389 V N -1.533 118.215 119.914 -0.276 0.000 3.284 389 V HA -0.083 3.914 4.120 -0.206 0.000 0.273 389 V C 0.607 176.625 176.094 -0.126 0.000 1.178 389 V CA 1.968 64.031 62.300 -0.394 0.000 1.177 389 V CB -0.805 30.944 31.823 -0.124 0.000 0.793 389 V HN 0.831 nan 8.190 nan 0.000 0.536 390 E N -0.749 119.532 120.200 0.135 0.000 2.489 390 E HA 0.027 4.253 4.350 -0.206 0.000 0.204 390 E C 1.716 178.430 176.600 0.190 0.000 1.006 390 E CA 0.425 56.939 56.400 0.190 0.000 0.936 390 E CB -0.030 29.771 29.700 0.168 0.000 1.002 390 E HN 0.757 nan 8.360 nan 0.000 0.488 391 H N 1.534 120.610 119.070 0.011 0.000 2.319 391 H HA -0.155 4.277 4.556 -0.206 0.000 0.297 391 H C 1.833 177.118 175.328 -0.072 0.000 1.097 391 H CA 1.476 57.499 56.048 -0.041 0.000 1.285 391 H CB -0.055 29.586 29.762 -0.201 0.000 1.368 391 H HN 0.049 nan 8.280 nan 0.000 0.495 392 L N -0.454 120.624 121.223 -0.242 0.000 2.042 392 L HA -0.175 4.042 4.340 -0.206 0.000 0.210 392 L C 2.347 178.805 176.870 -0.688 0.000 1.076 392 L CA 1.702 56.073 54.840 -0.782 0.000 0.749 392 L CB -1.019 40.357 42.059 -1.139 0.000 0.893 392 L HN 0.327 nan 8.230 nan 0.000 0.432 393 F N -2.535 117.305 119.950 -0.183 0.000 2.234 393 F HA -0.075 4.328 4.527 -0.206 0.000 0.296 393 F C 2.256 177.983 175.800 -0.121 0.000 1.089 393 F CA 0.401 58.270 58.000 -0.218 0.000 1.343 393 F CB -0.572 38.180 39.000 -0.413 0.000 1.040 393 F HN -0.205 nan 8.300 nan 0.000 0.498 394 V N -0.232 119.713 119.914 0.051 0.000 2.725 394 V HA -0.085 3.912 4.120 -0.206 0.000 0.247 394 V C 1.572 177.703 176.094 0.062 0.000 1.058 394 V CA 1.391 63.755 62.300 0.106 0.000 1.080 394 V CB -0.318 31.610 31.823 0.176 0.000 0.713 394 V HN 0.322 nan 8.190 nan 0.000 0.465 395 N N -0.658 118.031 118.700 -0.017 0.000 2.606 395 N HA 0.148 4.764 4.740 -0.206 0.000 0.208 395 N C 1.690 177.114 175.510 -0.143 0.000 1.046 395 N CA 0.506 53.536 53.050 -0.033 0.000 0.891 395 N CB 0.286 38.820 38.487 0.079 0.000 1.344 395 N HN 0.204 nan 8.380 nan 0.000 0.437 396 I N 2.128 122.491 120.570 -0.346 0.000 2.193 396 I HA -0.073 3.974 4.170 -0.206 0.000 0.240 396 I C 2.374 178.353 176.117 -0.229 0.000 1.084 396 I CA 0.823 61.907 61.300 -0.361 0.000 1.365 396 I CB -1.096 36.470 38.000 -0.723 0.000 1.064 396 I HN 0.001 nan 8.210 nan 0.000 0.410 397 I N 1.022 121.469 120.570 -0.206 0.000 2.208 397 I HA -0.227 3.820 4.170 -0.206 0.000 0.245 397 I C -0.345 175.748 176.117 -0.041 0.000 1.097 397 I CA 1.739 62.985 61.300 -0.091 0.000 1.363 397 I CB -1.498 36.481 38.000 -0.036 0.000 1.051 397 I HN 0.160 nan 8.210 nan 0.000 0.413 398 P HA -0.156 nan 4.420 nan 0.000 0.215 398 P C 1.542 178.837 177.300 -0.008 0.000 1.157 398 P CA 1.784 64.882 63.100 -0.003 0.000 0.863 398 P CB -0.018 31.689 31.700 0.011 0.000 0.787 399 A N -0.550 122.258 122.820 -0.019 0.000 1.908 399 A HA -0.191 4.005 4.320 -0.206 0.000 0.218 399 A C 2.202 179.779 177.584 -0.011 0.000 1.181 399 A CA 1.575 53.607 52.037 -0.009 0.000 0.627 399 A CB -1.730 17.266 19.000 -0.007 0.000 0.818 399 A HN 0.105 nan 8.150 nan 0.000 0.445 400 L N -0.987 120.218 121.223 -0.029 0.000 2.046 400 L HA -0.202 4.015 4.340 -0.206 0.000 0.208 400 L C 2.614 179.478 176.870 -0.009 0.000 1.077 400 L CA 1.793 56.618 54.840 -0.024 0.000 0.747 400 L CB -0.467 41.567 42.059 -0.041 0.000 0.896 400 L HN 0.348 nan 8.230 nan 0.000 0.432 401 K N 0.313 120.710 120.400 -0.004 0.000 2.057 401 K HA -0.127 4.070 4.320 -0.206 0.000 0.206 401 K C 1.393 177.996 176.600 0.005 0.000 1.050 401 K CA 1.397 57.687 56.287 0.005 0.000 0.935 401 K CB -0.242 32.264 32.500 0.009 0.000 0.715 401 K HN 0.377 nan 8.250 nan 0.000 0.439 402 N N 0.886 119.589 118.700 0.005 0.000 2.551 402 N HA -0.067 4.550 4.740 -0.206 0.000 0.199 402 N C 0.256 175.770 175.510 0.007 0.000 1.277 402 N CA 0.061 53.116 53.050 0.008 0.000 0.870 402 N CB 0.315 38.808 38.487 0.011 0.000 1.028 402 N HN 0.136 nan 8.380 nan 0.000 0.452 403 E N -0.947 119.256 120.200 0.004 0.000 2.676 403 E HA 0.121 4.347 4.350 -0.206 0.000 0.225 403 E C 0.927 177.528 176.600 0.002 0.000 0.944 403 E CA -0.080 56.322 56.400 0.003 0.000 1.156 403 E CB 1.062 30.763 29.700 0.001 0.000 1.117 403 E HN 0.319 nan 8.360 nan 0.000 0.523 404 G N 1.714 110.515 108.800 0.003 0.000 2.141 404 G HA2 -0.217 3.620 3.960 -0.206 0.000 0.231 404 G HA3 -0.217 3.620 3.960 -0.206 0.000 0.231 404 G C 0.259 175.160 174.900 0.002 0.000 0.984 404 G CA -0.155 44.946 45.100 0.003 0.000 0.660 404 G HN 0.158 nan 8.290 nan 0.000 0.525 405 I N 2.857 123.428 120.570 0.002 0.000 2.436 405 I HA 0.221 4.268 4.170 -0.206 0.000 0.289 405 I C 1.282 177.406 176.117 0.012 0.000 1.083 405 I CA -0.576 60.726 61.300 0.003 0.000 1.372 405 I CB 0.145 38.144 38.000 -0.001 0.000 1.408 405 I HN 0.345 nan 8.210 nan 0.000 0.516 406 R N 5.077 125.585 120.500 0.014 0.000 2.560 406 R HA 0.205 4.421 4.340 -0.206 0.000 0.270 406 R C 0.074 176.392 176.300 0.031 0.000 1.074 406 R CA -0.445 55.666 56.100 0.019 0.000 1.140 406 R CB 0.056 30.364 30.300 0.015 0.000 1.073 406 R HN 0.373 nan 8.270 nan 0.000 0.527 407 D N 0.635 121.054 120.400 0.032 0.000 2.265 407 D HA -0.206 4.310 4.640 -0.206 0.000 0.208 407 D C 1.572 177.904 176.300 0.053 0.000 0.977 407 D CA 1.860 55.886 54.000 0.044 0.000 0.871 407 D CB 0.091 40.910 40.800 0.033 0.000 0.925 407 D HN 0.799 nan 8.370 nan 0.000 0.485 408 E N 0.490 120.715 120.200 0.041 0.000 2.152 408 E HA -0.112 4.114 4.350 -0.206 0.000 0.192 408 E C 1.800 178.432 176.600 0.052 0.000 0.983 408 E CA 0.790 57.216 56.400 0.043 0.000 0.818 408 E CB -0.200 29.518 29.700 0.030 0.000 0.758 408 E HN 0.141 nan 8.360 nan 0.000 0.467 409 V N 1.822 121.764 119.914 0.047 0.000 2.283 409 V HA -0.204 3.792 4.120 -0.206 0.000 0.243 409 V C 2.523 178.661 176.094 0.074 0.000 1.039 409 V CA 1.355 63.682 62.300 0.045 0.000 1.016 409 V CB -0.515 31.323 31.823 0.025 0.000 0.650 409 V HN 0.231 nan 8.190 nan 0.000 0.449 410 L N -0.203 121.082 121.223 0.104 0.000 2.079 410 L HA -0.237 3.980 4.340 -0.206 0.000 0.210 410 L C 2.523 179.565 176.870 0.287 0.000 1.081 410 L CA 1.768 56.733 54.840 0.208 0.000 0.752 410 L CB -0.597 41.585 42.059 0.206 0.000 0.896 410 L HN 0.380 nan 8.230 nan 0.000 0.433 411 E N -0.650 119.661 120.200 0.184 0.000 2.150 411 E HA -0.254 3.972 4.350 -0.206 0.000 0.193 411 E C 2.123 178.816 176.600 0.155 0.000 0.985 411 E CA 0.727 57.232 56.400 0.175 0.000 0.814 411 E CB 0.077 29.841 29.700 0.106 0.000 0.752 411 E HN 0.316 nan 8.360 nan 0.000 0.466 412 Q N 0.499 120.367 119.800 0.113 0.000 2.050 412 Q HA -0.129 4.087 4.340 -0.206 0.000 0.202 412 Q C 1.917 177.965 176.000 0.080 0.000 0.980 412 Q CA 1.684 57.541 55.803 0.090 0.000 0.840 412 Q CB -0.030 28.749 28.738 0.068 0.000 0.898 412 Q HN 0.258 nan 8.270 nan 0.000 0.424 413 M N -1.245 118.377 119.600 0.037 0.000 2.086 413 M HA -0.099 4.257 4.480 -0.206 0.000 0.261 413 M C 1.522 177.727 176.300 -0.158 0.000 1.067 413 M CA 1.513 56.753 55.300 -0.100 0.000 1.116 413 M CB -0.224 32.215 32.600 -0.269 0.000 1.348 413 M HN 0.196 nan 8.290 nan 0.000 0.407 414 F N -0.569 119.427 119.950 0.077 0.000 2.512 414 F HA 0.065 4.468 4.527 -0.206 0.000 0.296 414 F C 1.816 177.667 175.800 0.085 0.000 1.110 414 F CA 0.629 58.685 58.000 0.093 0.000 1.446 414 F CB 0.102 39.173 39.000 0.119 0.000 1.092 414 F HN 0.047 nan 8.300 nan 0.000 0.554 415 I N -2.310 118.398 120.570 0.230 0.000 3.650 415 I HA 0.172 4.218 4.170 -0.206 0.000 0.261 415 I C 2.552 178.741 176.117 0.120 0.000 1.154 415 I CA 0.705 62.101 61.300 0.161 0.000 1.418 415 I CB -1.049 37.032 38.000 0.134 0.000 1.539 415 I HN -0.090 nan 8.210 nan 0.000 0.449 416 G N 1.531 110.398 108.800 0.110 0.000 2.422 416 G HA2 -0.216 3.620 3.960 -0.206 0.000 0.218 416 G HA3 -0.216 3.620 3.960 -0.206 0.000 0.218 416 G C 1.300 176.264 174.900 0.108 0.000 1.146 416 G CA 0.985 46.145 45.100 0.100 0.000 0.769 416 G HN 0.234 nan 8.290 nan 0.000 0.547 417 N N 1.156 119.919 118.700 0.104 0.000 2.171 417 N HA -0.017 4.600 4.740 -0.206 0.000 0.184 417 N C -0.465 175.022 175.510 -0.038 0.000 1.021 417 N CA 0.923 54.032 53.050 0.100 0.000 0.854 417 N CB -1.166 37.391 38.487 0.117 0.000 0.994 417 N HN 0.218 nan 8.380 nan 0.000 0.426 418 P HA -0.001 nan 4.420 nan 0.000 0.218 418 P C 0.977 178.382 177.300 0.174 0.000 1.149 418 P CA 1.264 64.413 63.100 0.082 0.000 0.817 418 P CB 0.016 31.814 31.700 0.164 0.000 0.785 419 A N 0.011 122.909 122.820 0.130 0.000 1.898 419 A HA -0.046 4.151 4.320 -0.206 0.000 0.216 419 A C 2.295 179.949 177.584 0.117 0.000 1.181 419 A CA 1.934 54.050 52.037 0.131 0.000 0.620 419 A CB -1.534 17.525 19.000 0.099 0.000 0.819 419 A HN 0.181 nan 8.150 nan 0.000 0.442 420 A N -0.354 122.527 122.820 0.101 0.000 1.898 420 A HA 0.002 4.198 4.320 -0.206 0.000 0.216 420 A C 2.172 179.803 177.584 0.079 0.000 1.181 420 A CA 1.323 53.431 52.037 0.119 0.000 0.620 420 A CB -0.623 18.492 19.000 0.192 0.000 0.819 420 A HN 0.488 nan 8.150 nan 0.000 0.442 421 L N -1.518 119.664 121.223 -0.068 0.000 1.990 421 L HA -0.204 4.012 4.340 -0.206 0.000 0.213 421 L C 2.171 178.857 176.870 -0.307 0.000 1.072 421 L CA 2.107 56.748 54.840 -0.331 0.000 0.755 421 L CB -0.437 41.172 42.059 -0.749 0.000 0.889 421 L HN 0.450 nan 8.230 nan 0.000 0.432 422 F N -0.185 119.740 119.950 -0.042 0.000 2.780 422 F HA -0.000 4.403 4.527 -0.207 0.000 0.299 422 F C 1.383 177.185 175.800 0.003 0.000 1.146 422 F CA 0.156 58.143 58.000 -0.021 0.000 1.428 422 F CB -0.128 38.856 39.000 -0.026 0.000 1.115 422 F HN 0.110 nan 8.300 nan 0.000 0.583 423 S N -0.660 115.123 115.700 0.138 0.000 2.568 423 S HA 0.875 5.221 4.470 -0.206 0.000 0.293 423 S C -0.309 174.335 174.600 0.073 0.000 1.089 423 S CA -0.762 57.500 58.200 0.103 0.000 0.945 423 S CB 2.029 65.286 63.200 0.095 0.000 1.077 423 S HN 0.078 nan 8.310 nan 0.000 0.485 424 A N 0.000 122.857 122.820 0.061 0.000 2.254 424 A HA 0.000 4.196 4.320 -0.206 0.000 0.244 424 A CA 0.000 52.067 52.037 0.050 0.000 0.836 424 A CB 0.000 19.026 19.000 0.043 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486