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_B 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 0.000 176.616 176.600 0.026 0.000 0.988 101 K CA 0.000 56.307 56.287 0.033 0.000 0.838 101 K CB 0.000 32.515 32.500 0.025 0.000 1.064 102 T N -1.681 112.887 114.554 0.024 0.000 2.916 102 T HA 0.747 5.723 4.350 1.044 0.000 0.292 102 T C -0.705 173.998 174.700 0.004 0.000 1.055 102 T CA -0.728 61.375 62.100 0.005 0.000 1.009 102 T CB 2.464 71.330 68.868 -0.002 0.000 1.118 102 T HN 0.154 nan 8.240 nan 0.000 0.497 103 V N 0.926 120.816 119.914 -0.040 0.000 2.789 103 V HA 0.490 5.236 4.120 1.044 0.000 0.311 103 V C -0.963 175.077 176.094 -0.091 0.000 1.073 103 V CA -0.825 61.432 62.300 -0.072 0.000 0.921 103 V CB 1.927 33.615 31.823 -0.225 0.000 1.009 103 V HN 1.011 nan 8.190 nan 0.000 0.426 104 E N 3.743 123.904 120.200 -0.064 0.000 2.324 104 E HA 0.339 5.316 4.350 1.044 0.000 0.271 104 E C 0.151 176.699 176.600 -0.087 0.000 1.028 104 E CA 0.176 56.542 56.400 -0.057 0.000 0.890 104 E CB 1.257 30.940 29.700 -0.027 0.000 1.004 104 E HN 0.928 nan 8.360 nan 0.000 0.431 105 T N -2.554 111.953 114.554 -0.078 0.000 2.910 105 T HA 0.305 5.281 4.350 1.044 0.000 0.287 105 T C 1.151 175.817 174.700 -0.057 0.000 1.050 105 T CA -0.418 61.632 62.100 -0.083 0.000 1.011 105 T CB 0.956 69.769 68.868 -0.092 0.000 1.195 105 T HN 0.154 nan 8.240 nan 0.000 0.540 106 V N -0.886 118.995 119.914 -0.056 0.000 3.444 106 V HA 0.310 5.056 4.120 1.044 0.000 0.271 106 V C 1.036 177.098 176.094 -0.053 0.000 1.188 106 V CA 0.894 63.166 62.300 -0.048 0.000 1.168 106 V CB -1.267 30.522 31.823 -0.057 0.000 0.810 106 V HN 0.719 nan 8.190 nan 0.000 0.500 107 L N 1.257 122.446 121.223 -0.056 0.000 3.202 107 L HA 0.715 5.681 4.340 1.044 0.000 0.278 107 L C 0.913 177.756 176.870 -0.044 0.000 1.268 107 L CA 0.241 55.050 54.840 -0.053 0.000 1.034 107 L CB 0.094 42.117 42.059 -0.060 0.000 1.407 107 L HN 0.620 nan 8.230 nan 0.000 0.581 108 G N 1.135 109.911 108.800 -0.041 0.000 2.631 108 G HA2 -0.145 4.441 3.960 1.044 0.000 0.504 108 G HA3 -0.145 4.441 3.960 1.044 0.000 0.504 108 G C -3.027 171.848 174.900 -0.041 0.000 1.306 108 G CA -1.048 44.032 45.100 -0.034 0.000 0.897 108 G HN -0.036 nan 8.290 nan 0.000 0.520 109 P HA 0.463 nan 4.420 nan 0.000 0.271 109 P C -0.396 176.879 177.300 -0.041 0.000 1.216 109 P CA 0.022 63.101 63.100 -0.036 0.000 0.771 109 P CB 1.518 33.206 31.700 -0.021 0.000 0.864 110 V N 5.454 125.335 119.914 -0.055 0.000 2.656 110 V HA 0.367 5.113 4.120 1.044 0.000 0.307 110 V C -2.190 173.877 176.094 -0.045 0.000 1.051 110 V CA -2.301 59.967 62.300 -0.054 0.000 0.893 110 V CB 2.385 34.163 31.823 -0.075 0.000 0.999 110 V HN 0.536 nan 8.190 nan 0.000 0.426 111 P HA 0.133 nan 4.420 nan 0.000 0.276 111 P C 0.980 178.273 177.300 -0.011 0.000 1.235 111 P CA 0.214 63.308 63.100 -0.011 0.000 0.772 111 P CB 1.487 33.184 31.700 -0.004 0.000 0.871 112 V N 4.300 124.219 119.914 0.008 0.000 2.282 112 V HA -0.293 4.454 4.120 1.044 0.000 0.249 112 V C 2.575 178.688 176.094 0.031 0.000 1.057 112 V CA 2.678 64.994 62.300 0.028 0.000 1.032 112 V CB -1.569 30.302 31.823 0.080 0.000 0.645 112 V HN 0.685 nan 8.190 nan 0.000 0.447 113 E N 0.515 120.733 120.200 0.031 0.000 2.284 113 E HA -0.322 4.654 4.350 1.044 0.000 0.200 113 E C 1.794 178.407 176.600 0.021 0.000 1.008 113 E CA 1.889 58.307 56.400 0.030 0.000 0.829 113 E CB -0.362 29.352 29.700 0.024 0.000 0.744 113 E HN 0.732 nan 8.360 nan 0.000 0.491 114 Q N 0.061 119.865 119.800 0.008 0.000 2.319 114 Q HA 0.211 5.177 4.340 1.044 0.000 0.202 114 Q C 1.912 177.910 176.000 -0.003 0.000 0.896 114 Q CA -0.171 55.632 55.803 0.000 0.000 0.942 114 Q CB 0.322 29.054 28.738 -0.010 0.000 1.083 114 Q HN 0.371 nan 8.270 nan 0.000 0.510 115 L N -0.076 121.147 121.223 0.000 0.000 2.131 115 L HA -0.094 4.872 4.340 1.044 0.000 0.210 115 L C 1.397 178.284 176.870 0.027 0.000 1.092 115 L CA 0.983 55.821 54.840 -0.003 0.000 0.759 115 L CB -1.084 40.972 42.059 -0.005 0.000 0.903 115 L HN 0.412 nan 8.230 nan 0.000 0.435 116 G N 0.446 109.271 108.800 0.043 0.000 2.564 116 G HA2 -0.387 4.199 3.960 1.044 0.000 0.273 116 G HA3 -0.387 4.199 3.960 1.044 0.000 0.273 116 G C 0.047 175.001 174.900 0.091 0.000 1.242 116 G CA 0.191 45.324 45.100 0.054 0.000 0.951 116 G HN 0.300 nan 8.290 nan 0.000 0.564 117 K N 1.240 121.696 120.400 0.094 0.000 2.383 117 K HA 0.475 5.421 4.320 1.044 0.000 0.286 117 K C 0.418 177.130 176.600 0.186 0.000 1.051 117 K CA 0.757 57.138 56.287 0.156 0.000 0.974 117 K CB 0.060 32.613 32.500 0.088 0.000 0.968 117 K HN 0.976 nan 8.250 nan 0.000 0.475 118 T N 2.173 116.889 114.554 0.270 0.000 2.896 118 T HA 0.427 5.403 4.350 1.044 0.000 0.297 118 T C -0.781 174.109 174.700 0.317 0.000 1.108 118 T CA -0.971 61.277 62.100 0.245 0.000 1.004 118 T CB 0.887 69.855 68.868 0.167 0.000 1.159 118 T HN 0.442 nan 8.240 nan 0.000 0.499 119 L N 3.995 125.381 121.223 0.272 0.000 2.280 119 L HA 0.492 5.458 4.340 1.044 0.000 0.287 119 L C 0.972 177.945 176.870 0.171 0.000 1.023 119 L CA -0.857 54.138 54.840 0.259 0.000 0.819 119 L CB 1.365 43.600 42.059 0.294 0.000 1.212 119 L HN 0.722 nan 8.230 nan 0.000 0.420 120 I N 2.196 122.848 120.570 0.137 0.000 3.001 120 I HA -0.091 4.705 4.170 1.044 0.000 0.268 120 I C 0.396 176.596 176.117 0.138 0.000 1.267 120 I CA 1.025 62.398 61.300 0.121 0.000 1.472 120 I CB -0.229 37.817 38.000 0.076 0.000 1.089 120 I HN 0.550 nan 8.210 nan 0.000 0.468 121 H N 0.556 119.650 119.070 0.039 0.000 3.221 121 H HA 0.375 5.553 4.556 1.037 0.000 0.324 121 H C -1.275 174.014 175.328 -0.065 0.000 1.212 121 H CA -0.607 55.430 56.048 -0.019 0.000 1.624 121 H CB 0.347 30.136 29.762 0.044 0.000 1.899 121 H HN 0.004 nan 8.280 nan 0.000 0.538 122 E N 2.973 123.126 120.200 -0.079 0.000 2.390 122 E HA 0.256 5.232 4.350 1.044 0.000 0.277 122 E C -1.033 175.298 176.600 -0.449 0.000 0.939 122 E CA -0.858 55.450 56.400 -0.154 0.000 0.769 122 E CB 2.085 31.690 29.700 -0.159 0.000 1.251 122 E HN 0.583 nan 8.360 nan 0.000 0.450 123 H N 1.548 120.501 119.070 -0.196 0.000 2.547 123 H HA 0.301 5.505 4.556 1.080 0.000 0.342 123 H C 0.328 175.477 175.328 -0.298 0.000 1.048 123 H CA -0.348 55.587 56.048 -0.188 0.000 1.204 123 H CB 1.112 30.787 29.762 -0.145 0.000 1.493 123 H HN 0.416 nan 8.280 nan 0.000 0.511 124 F N 1.056 121.060 119.950 0.090 0.000 2.219 124 F HA -0.006 5.152 4.527 1.053 0.000 0.294 124 F C 0.501 176.316 175.800 0.025 0.000 1.086 124 F CA 0.597 58.651 58.000 0.090 0.000 1.330 124 F CB 0.449 39.564 39.000 0.192 0.000 1.047 124 F HN 0.200 nan 8.300 nan 0.000 0.495 125 L N -0.965 120.345 121.223 0.145 0.000 2.381 125 L HA 0.472 5.438 4.340 1.044 0.000 0.268 125 L C -1.323 175.467 176.870 -0.134 0.000 0.997 125 L CA -0.831 53.948 54.840 -0.102 0.000 0.818 125 L CB 1.923 43.812 42.059 -0.283 0.000 1.310 125 L HN -0.044 nan 8.230 nan 0.000 0.416 126 F N 1.259 120.909 119.950 -0.500 0.000 2.672 126 F HA 0.732 5.928 4.527 1.116 0.000 0.311 126 F C -0.507 174.905 175.800 -0.646 0.000 1.113 126 F CA -0.431 57.194 58.000 -0.625 0.000 0.996 126 F CB 2.098 40.595 39.000 -0.839 0.000 1.286 126 F HN 0.454 nan 8.300 nan 0.000 0.441 127 G N 3.435 111.448 108.800 -1.313 0.000 2.701 127 G HA2 0.477 5.063 3.960 1.044 0.000 0.300 127 G HA3 0.477 5.063 3.960 1.044 0.000 0.300 127 G C -2.322 172.190 174.900 -0.647 0.000 1.410 127 G CA -0.630 43.947 45.100 -0.872 0.000 1.014 127 G HN 0.506 nan 8.290 nan 0.000 0.509 128 Y N 1.375 121.744 120.300 0.116 0.000 2.425 128 Y HA 0.287 5.352 4.550 0.859 0.000 0.331 128 Y C -1.617 174.424 175.900 0.234 0.000 1.157 128 Y CA -1.625 56.590 58.100 0.192 0.000 1.372 128 Y CB 0.718 39.347 38.460 0.283 0.000 1.253 128 Y HN 0.282 nan 8.280 nan 0.000 0.536 129 P HA 0.019 nan 4.420 nan 0.000 0.261 129 P C 0.696 178.028 177.300 0.054 0.000 1.173 129 P CA 1.993 65.159 63.100 0.110 0.000 0.760 129 P CB 0.342 32.092 31.700 0.082 0.000 0.783 130 G N 2.990 111.712 108.800 -0.129 0.000 2.278 130 G HA2 -0.305 4.281 3.960 1.044 0.000 0.210 130 G HA3 -0.305 4.281 3.960 1.044 0.000 0.210 130 G C 0.767 175.578 174.900 -0.147 0.000 1.000 130 G CA 0.168 45.194 45.100 -0.122 0.000 0.635 130 G HN 0.530 nan 8.290 nan 0.000 0.495 131 F N 1.764 121.725 119.950 0.017 0.000 2.236 131 F HA 0.044 5.200 4.527 1.048 0.000 0.302 131 F C 2.279 178.079 175.800 -0.000 0.000 1.073 131 F CA 2.045 60.061 58.000 0.027 0.000 1.336 131 F CB -0.626 38.391 39.000 0.028 0.000 1.040 131 F HN 0.304 nan 8.300 nan 0.000 0.507 132 Q N 1.431 120.645 119.800 -0.976 0.000 2.124 132 Q HA 0.007 4.973 4.340 1.044 0.000 0.202 132 Q C 2.442 178.306 176.000 -0.226 0.000 0.977 132 Q CA 1.581 57.018 55.803 -0.610 0.000 0.850 132 Q CB -1.016 27.291 28.738 -0.719 0.000 0.901 132 Q HN 0.601 nan 8.270 nan 0.000 0.429 133 G N 0.096 108.784 108.800 -0.186 0.000 2.679 133 G HA2 -0.164 4.422 3.960 1.044 0.000 0.212 133 G HA3 -0.164 4.422 3.960 1.044 0.000 0.212 133 G C 0.385 175.266 174.900 -0.032 0.000 1.137 133 G CA 0.420 45.464 45.100 -0.093 0.000 0.787 133 G HN 0.185 nan 8.290 nan 0.000 0.534 134 D N -0.193 120.208 120.400 0.002 0.000 2.615 134 D HA 0.105 5.371 4.640 1.044 0.000 0.236 134 D C 1.949 178.292 176.300 0.071 0.000 1.233 134 D CA -0.357 53.670 54.000 0.045 0.000 0.829 134 D CB 0.396 41.242 40.800 0.077 0.000 1.024 134 D HN -0.037 nan 8.370 nan 0.000 0.490 135 V N -0.247 119.699 119.914 0.053 0.000 2.568 135 V HA -0.218 4.528 4.120 1.044 0.000 0.253 135 V C 1.875 178.010 176.094 0.068 0.000 1.072 135 V CA 2.340 64.685 62.300 0.075 0.000 1.084 135 V CB -0.343 31.509 31.823 0.048 0.000 0.676 135 V HN 0.279 nan 8.190 nan 0.000 0.469 136 T N 0.342 114.924 114.554 0.047 0.000 2.777 136 T HA -0.083 4.893 4.350 1.044 0.000 0.266 136 T C 1.877 176.605 174.700 0.047 0.000 1.040 136 T CA 1.435 63.559 62.100 0.040 0.000 1.141 136 T CB -0.172 68.712 68.868 0.027 0.000 0.868 136 T HN 0.373 nan 8.240 nan 0.000 0.444 137 R N 0.333 120.865 120.500 0.053 0.000 2.334 137 R HA 0.288 5.254 4.340 1.044 0.000 0.212 137 R C 1.400 177.746 176.300 0.076 0.000 0.897 137 R CA 0.072 56.206 56.100 0.056 0.000 1.056 137 R CB 0.140 30.470 30.300 0.050 0.000 1.046 137 R HN 0.344 nan 8.270 nan 0.000 0.513 138 G N 1.232 110.091 108.800 0.098 0.000 4.959 138 G HA2 0.146 4.732 3.960 1.044 0.000 0.297 138 G HA3 0.146 4.732 3.960 1.044 0.000 0.297 138 G C -0.360 174.631 174.900 0.152 0.000 1.351 138 G CA -0.242 44.937 45.100 0.132 0.000 1.016 138 G HN -0.096 nan 8.290 nan 0.000 0.592 139 T N 0.727 115.354 114.554 0.122 0.000 2.926 139 T HA 0.170 5.146 4.350 1.044 0.000 0.307 139 T C -0.398 174.411 174.700 0.181 0.000 1.059 139 T CA 0.168 62.350 62.100 0.137 0.000 1.122 139 T CB 1.271 70.191 68.868 0.086 0.000 0.972 139 T HN 0.206 nan 8.240 nan 0.000 0.545 140 F N 3.435 123.405 119.950 0.034 0.000 2.404 140 F HA 0.332 5.483 4.527 1.040 0.000 0.359 140 F C 0.638 176.443 175.800 0.007 0.000 1.134 140 F CA -1.314 56.689 58.000 0.005 0.000 1.160 140 F CB 0.068 39.062 39.000 -0.011 0.000 1.186 140 F HN 0.375 nan 8.300 nan 0.000 0.526 141 R N 5.320 125.576 120.500 -0.408 0.000 2.419 141 R HA 0.055 5.021 4.340 1.044 0.000 0.305 141 R C 1.248 177.130 176.300 -0.696 0.000 1.242 141 R CA -0.101 55.765 56.100 -0.390 0.000 1.105 141 R CB 0.271 30.459 30.300 -0.188 0.000 1.116 141 R HN 0.774 nan 8.270 nan 0.000 0.523 142 E N 1.723 121.449 120.200 -0.791 0.000 2.219 142 E HA -0.235 4.741 4.350 1.044 0.000 0.198 142 E C 0.598 177.080 176.600 -0.196 0.000 0.998 142 E CA 1.290 57.300 56.400 -0.649 0.000 0.818 142 E CB 0.309 29.885 29.700 -0.207 0.000 0.741 142 E HN 0.487 nan 8.360 nan 0.000 0.477 143 D N -0.339 119.973 120.400 -0.147 0.000 2.240 143 D HA -0.059 5.207 4.640 1.044 0.000 0.206 143 D C 1.484 177.756 176.300 -0.047 0.000 0.963 143 D CA 0.516 54.480 54.000 -0.059 0.000 0.863 143 D CB 0.131 40.900 40.800 -0.050 0.000 0.973 143 D HN 0.289 nan 8.370 nan 0.000 0.501 144 E N 0.952 121.101 120.200 -0.085 0.000 2.107 144 E HA -0.074 4.902 4.350 1.044 0.000 0.191 144 E C 2.091 178.686 176.600 -0.009 0.000 0.982 144 E CA 0.641 57.011 56.400 -0.049 0.000 0.809 144 E CB 0.104 29.766 29.700 -0.064 0.000 0.756 144 E HN 0.109 nan 8.360 nan 0.000 0.459 145 A N 1.361 124.155 122.820 -0.044 0.000 1.877 145 A HA -0.185 4.761 4.320 1.044 0.000 0.216 145 A C 2.173 179.953 177.584 0.328 0.000 1.186 145 A CA 1.085 53.179 52.037 0.096 0.000 0.620 145 A CB -0.584 18.394 19.000 -0.037 0.000 0.822 145 A HN 0.219 nan 8.150 nan 0.000 0.443 146 L N -0.132 121.275 121.223 0.307 0.000 2.046 146 L HA -0.145 4.821 4.340 1.044 0.000 0.208 146 L C 2.470 179.378 176.870 0.064 0.000 1.077 146 L CA 2.317 57.249 54.840 0.154 0.000 0.747 146 L CB -0.588 41.466 42.059 -0.007 0.000 0.896 146 L HN 0.491 nan 8.230 nan 0.000 0.432 147 R N -0.884 119.646 120.500 0.049 0.000 2.082 147 R HA -0.170 4.796 4.340 1.044 0.000 0.234 147 R C 2.065 178.395 176.300 0.049 0.000 1.136 147 R CA 2.449 58.564 56.100 0.025 0.000 0.935 147 R CB -0.530 29.778 30.300 0.012 0.000 0.842 147 R HN 0.332 nan 8.270 nan 0.000 0.430 148 V N 1.139 121.097 119.914 0.074 0.000 2.392 148 V HA -0.235 4.511 4.120 1.044 0.000 0.249 148 V C 2.525 178.702 176.094 0.137 0.000 1.059 148 V CA 1.901 64.251 62.300 0.084 0.000 1.051 148 V CB -0.877 30.993 31.823 0.078 0.000 0.658 148 V HN 0.568 nan 8.190 nan 0.000 0.455 149 A N -0.113 122.834 122.820 0.212 0.000 1.873 149 A HA -0.126 4.820 4.320 1.044 0.000 0.215 149 A C 2.390 180.106 177.584 0.220 0.000 1.186 149 A CA 1.897 54.133 52.037 0.331 0.000 0.616 149 A CB -0.692 18.553 19.000 0.408 0.000 0.823 149 A HN 0.321 nan 8.150 nan 0.000 0.442 150 V N -0.067 119.883 119.914 0.061 0.000 2.407 150 V HA -0.268 4.479 4.120 1.044 0.000 0.248 150 V C 2.483 178.607 176.094 0.050 0.000 1.055 150 V CA 2.400 64.701 62.300 0.002 0.000 1.049 150 V CB -0.731 31.063 31.823 -0.049 0.000 0.662 150 V HN 0.706 nan 8.190 nan 0.000 0.455 151 E N 0.115 120.350 120.200 0.059 0.000 2.051 151 E HA -0.201 4.775 4.350 1.044 0.000 0.192 151 E C 2.255 178.897 176.600 0.070 0.000 0.991 151 E CA 1.476 57.904 56.400 0.047 0.000 0.799 151 E CB -0.354 29.367 29.700 0.035 0.000 0.748 151 E HN 0.579 nan 8.360 nan 0.000 0.449 152 A N 0.641 123.529 122.820 0.113 0.000 1.930 152 A HA -0.074 4.872 4.320 1.044 0.000 0.217 152 A C 2.343 180.033 177.584 0.177 0.000 1.175 152 A CA 1.677 53.783 52.037 0.115 0.000 0.627 152 A CB -0.745 18.315 19.000 0.100 0.000 0.815 152 A HN 0.366 nan 8.150 nan 0.000 0.443 153 A N -0.113 122.870 122.820 0.271 0.000 1.933 153 A HA -0.133 4.813 4.320 1.044 0.000 0.218 153 A C 1.911 179.564 177.584 0.114 0.000 1.175 153 A CA 1.560 53.747 52.037 0.251 0.000 0.628 153 A CB -0.360 18.740 19.000 0.167 0.000 0.814 153 A HN 0.532 nan 8.150 nan 0.000 0.444 154 E N 0.413 120.653 120.200 0.068 0.000 2.107 154 E HA -0.130 4.846 4.350 1.044 0.000 0.191 154 E C 1.798 178.414 176.600 0.026 0.000 0.982 154 E CA 0.951 57.366 56.400 0.025 0.000 0.809 154 E CB -0.303 29.400 29.700 0.005 0.000 0.756 154 E HN 0.634 nan 8.360 nan 0.000 0.459 155 K N 0.518 120.952 120.400 0.056 0.000 2.097 155 K HA -0.013 4.933 4.320 1.044 0.000 0.206 155 K C 2.260 178.948 176.600 0.148 0.000 1.049 155 K CA 1.044 57.383 56.287 0.087 0.000 0.933 155 K CB -0.162 32.392 32.500 0.089 0.000 0.717 155 K HN 0.138 nan 8.250 nan 0.000 0.442 156 M N 0.807 120.482 119.600 0.126 0.000 2.175 156 M HA -0.121 4.985 4.480 1.044 0.000 0.264 156 M C 1.999 178.301 176.300 0.004 0.000 1.063 156 M CA 1.228 56.594 55.300 0.110 0.000 1.119 156 M CB -0.159 32.528 32.600 0.144 0.000 1.377 156 M HN -0.067 nan 8.290 nan 0.000 0.415 157 K N 0.887 121.289 120.400 0.003 0.000 2.032 157 K HA -0.120 4.826 4.320 1.044 0.000 0.209 157 K C 1.799 178.326 176.600 -0.122 0.000 1.048 157 K CA 1.551 57.808 56.287 -0.049 0.000 0.927 157 K CB -0.466 32.014 32.500 -0.033 0.000 0.712 157 K HN 0.396 nan 8.250 nan 0.000 0.441 158 R N -0.016 120.391 120.500 -0.155 0.000 2.357 158 R HA -0.062 4.905 4.340 1.044 0.000 0.202 158 R C 1.000 176.951 176.300 -0.582 0.000 1.047 158 R CA 0.602 56.515 56.100 -0.311 0.000 1.034 158 R CB -0.096 30.019 30.300 -0.308 0.000 0.875 158 R HN 0.339 nan 8.270 nan 0.000 0.473 159 H N -1.516 117.368 119.070 -0.310 0.000 2.581 159 H HA 0.208 5.391 4.556 1.045 0.000 0.275 159 H C 1.075 176.099 175.328 -0.507 0.000 1.126 159 H CA 0.567 56.308 56.048 -0.512 0.000 1.097 159 H CB 1.479 30.613 29.762 -1.046 0.000 1.626 159 H HN 0.408 nan 8.280 nan 0.000 0.565 160 G N 1.361 110.006 108.800 -0.258 0.000 2.176 160 G HA2 -0.250 4.337 3.960 1.044 0.000 0.253 160 G HA3 -0.250 4.337 3.960 1.044 0.000 0.253 160 G C 0.294 175.117 174.900 -0.129 0.000 0.979 160 G CA -0.138 44.856 45.100 -0.176 0.000 0.641 160 G HN 0.203 nan 8.290 nan 0.000 0.530 161 I N 1.037 121.520 120.570 -0.146 0.000 2.618 161 I HA 0.121 4.917 4.170 1.044 0.000 0.284 161 I C 1.369 177.489 176.117 0.005 0.000 1.146 161 I CA 0.801 62.084 61.300 -0.028 0.000 1.425 161 I CB 0.953 38.972 38.000 0.032 0.000 1.383 161 I HN 0.333 nan 8.210 nan 0.000 0.562 162 Q N 2.979 122.798 119.800 0.032 0.000 2.280 162 Q HA 0.169 5.135 4.340 1.044 0.000 0.244 162 Q C -0.350 175.669 176.000 0.032 0.000 0.847 162 Q CA 0.407 56.222 55.803 0.020 0.000 0.945 162 Q CB 1.097 29.841 28.738 0.010 0.000 1.115 162 Q HN 0.697 nan 8.270 nan 0.000 0.513 163 T N 0.472 115.063 114.554 0.062 0.000 2.952 163 T HA 0.487 5.464 4.350 1.044 0.000 0.305 163 T C -1.096 173.667 174.700 0.106 0.000 1.064 163 T CA -0.407 61.727 62.100 0.056 0.000 1.008 163 T CB 2.524 71.402 68.868 0.016 0.000 1.078 163 T HN -0.216 nan 8.240 nan 0.000 0.459 164 V N 2.734 122.715 119.914 0.112 0.000 2.709 164 V HA 0.536 5.282 4.120 1.044 0.000 0.308 164 V C -0.482 175.671 176.094 0.098 0.000 1.062 164 V CA -0.805 61.580 62.300 0.141 0.000 0.901 164 V CB 2.207 34.164 31.823 0.224 0.000 1.003 164 V HN 0.740 nan 8.190 nan 0.000 0.425 165 V N 3.443 123.401 119.914 0.073 0.000 2.350 165 V HA 0.366 5.112 4.120 1.044 0.000 0.276 165 V C -0.215 175.854 176.094 -0.041 0.000 1.028 165 V CA -0.326 61.995 62.300 0.034 0.000 0.860 165 V CB 1.564 33.431 31.823 0.074 0.000 0.990 165 V HN 0.892 nan 8.190 nan 0.000 0.453 166 D N 8.038 128.422 120.400 -0.027 0.000 2.473 166 D HA 0.297 5.563 4.640 1.044 0.000 0.226 166 D C -2.025 174.198 176.300 -0.128 0.000 1.089 166 D CA -1.813 52.133 54.000 -0.089 0.000 0.883 166 D CB 2.063 42.945 40.800 0.136 0.000 1.029 166 D HN 0.309 nan 8.370 nan 0.000 0.517 167 P HA 0.098 nan 4.420 nan 0.000 0.243 167 P C -0.187 177.103 177.300 -0.017 0.000 1.672 167 P CA -0.308 62.677 63.100 -0.190 0.000 1.000 167 P CB -0.355 31.146 31.700 -0.331 0.000 1.562 168 T N 3.121 117.745 114.554 0.118 0.000 2.778 168 T HA 0.080 5.056 4.350 1.044 0.000 0.282 168 T C -2.182 172.531 174.700 0.020 0.000 0.983 168 T CA -0.177 62.047 62.100 0.206 0.000 1.193 168 T CB -0.491 68.492 68.868 0.192 0.000 0.938 168 T HN 0.171 nan 8.240 nan 0.000 0.523 169 P HA 0.131 nan 4.420 nan 0.000 0.270 169 P C 0.760 177.973 177.300 -0.144 0.000 1.223 169 P CA -0.428 62.620 63.100 -0.086 0.000 0.785 169 P CB 0.500 32.129 31.700 -0.117 0.000 0.923 170 N N 1.262 119.867 118.700 -0.158 0.000 2.205 170 N HA -0.164 5.202 4.740 1.044 0.000 0.186 170 N C 0.818 176.143 175.510 -0.308 0.000 1.015 170 N CA 1.424 54.354 53.050 -0.200 0.000 0.862 170 N CB -0.623 37.767 38.487 -0.162 0.000 0.986 170 N HN 0.558 nan 8.380 nan 0.000 0.429 171 D N -1.425 118.709 120.400 -0.444 0.000 2.342 171 D HA 0.082 5.348 4.640 1.044 0.000 0.221 171 D C -0.031 176.177 176.300 -0.154 0.000 1.101 171 D CA -0.129 53.678 54.000 -0.321 0.000 0.837 171 D CB -0.742 39.840 40.800 -0.363 0.000 0.938 171 D HN 0.111 nan 8.370 nan 0.000 0.508 172 C N 0.277 119.447 119.300 -0.216 0.000 2.742 172 C HA 0.687 5.773 4.460 1.044 0.000 0.283 172 C C 1.663 176.374 174.990 -0.465 0.000 1.451 172 C CA -0.082 58.697 59.018 -0.398 0.000 1.785 172 C CB -0.549 26.755 27.740 -0.726 0.000 2.664 172 C HN 0.590 nan 8.230 nan 0.000 0.544 173 G N 1.640 110.343 108.800 -0.161 0.000 2.175 173 G HA2 -0.244 4.343 3.960 1.044 0.000 0.244 173 G HA3 -0.244 4.343 3.960 1.044 0.000 0.244 173 G C 0.348 175.095 174.900 -0.255 0.000 0.982 173 G CA 0.056 44.980 45.100 -0.293 0.000 0.641 173 G HN 0.647 nan 8.290 nan 0.000 0.527 174 R N 0.567 120.966 120.500 -0.169 0.000 2.494 174 R HA 0.140 5.106 4.340 1.044 0.000 0.291 174 R C -0.507 175.746 176.300 -0.078 0.000 0.953 174 R CA 0.766 56.812 56.100 -0.091 0.000 1.098 174 R CB 0.039 30.308 30.300 -0.052 0.000 0.911 174 R HN 0.175 nan 8.270 nan 0.000 0.407 175 N N 5.794 124.471 118.700 -0.040 0.000 2.675 175 N HA 0.217 5.584 4.740 1.044 0.000 0.254 175 N C -2.398 173.163 175.510 0.085 0.000 1.224 175 N CA -1.867 51.180 53.050 -0.006 0.000 0.777 175 N CB 1.755 40.193 38.487 -0.082 0.000 1.256 175 N HN 0.354 nan 8.380 nan 0.000 0.531 176 P HA -0.077 nan 4.420 nan 0.000 0.215 176 P C 1.093 178.425 177.300 0.052 0.000 1.153 176 P CA 1.267 64.397 63.100 0.049 0.000 0.853 176 P CB 0.378 32.096 31.700 0.029 0.000 0.788 177 A N -1.268 121.590 122.820 0.064 0.000 1.940 177 A HA -0.218 4.728 4.320 1.044 0.000 0.219 177 A C 2.121 179.751 177.584 0.077 0.000 1.176 177 A CA 1.473 53.544 52.037 0.057 0.000 0.631 177 A CB -1.815 17.224 19.000 0.066 0.000 0.814 177 A HN 0.169 nan 8.150 nan 0.000 0.446 178 F N 0.750 120.695 119.950 -0.009 0.000 2.084 178 F HA -0.123 5.033 4.527 1.048 0.000 0.296 178 F C 1.938 177.703 175.800 -0.058 0.000 1.111 178 F CA 1.789 59.791 58.000 0.003 0.000 1.224 178 F CB -0.349 38.676 39.000 0.042 0.000 0.991 178 F HN 0.139 nan 8.300 nan 0.000 0.471 179 L N 0.324 121.575 121.223 0.047 0.000 2.081 179 L HA -0.268 4.698 4.340 1.044 0.000 0.212 179 L C 2.570 179.293 176.870 -0.246 0.000 1.080 179 L CA 1.870 56.621 54.840 -0.148 0.000 0.754 179 L CB -0.927 41.120 42.059 -0.020 0.000 0.893 179 L HN 0.193 nan 8.230 nan 0.000 0.433 180 R N 0.778 121.185 120.500 -0.154 0.000 2.120 180 R HA -0.148 4.818 4.340 1.044 0.000 0.234 180 R C 2.289 178.473 176.300 -0.193 0.000 1.123 180 R CA 1.337 57.352 56.100 -0.142 0.000 0.975 180 R CB -0.181 30.070 30.300 -0.080 0.000 0.866 180 R HN 0.254 nan 8.270 nan 0.000 0.446 181 R N -0.370 119.972 120.500 -0.263 0.000 2.115 181 R HA 0.018 4.985 4.340 1.044 0.000 0.226 181 R C 2.140 178.235 176.300 -0.342 0.000 1.100 181 R CA 1.179 57.108 56.100 -0.284 0.000 0.980 181 R CB -0.057 30.048 30.300 -0.326 0.000 0.875 181 R HN 0.086 nan 8.270 nan 0.000 0.445 182 V N 0.850 120.481 119.914 -0.471 0.000 2.379 182 V HA -0.151 4.595 4.120 1.044 0.000 0.245 182 V C 2.337 178.235 176.094 -0.327 0.000 1.044 182 V CA 1.861 63.885 62.300 -0.461 0.000 1.036 182 V CB -0.465 30.945 31.823 -0.688 0.000 0.664 182 V HN 0.357 nan 8.190 nan 0.000 0.453 183 A N -0.516 122.127 122.820 -0.295 0.000 2.015 183 A HA -0.208 4.738 4.320 1.044 0.000 0.219 183 A C 2.145 179.640 177.584 -0.147 0.000 1.163 183 A CA 1.719 53.636 52.037 -0.199 0.000 0.646 183 A CB -0.341 18.559 19.000 -0.166 0.000 0.806 183 A HN 0.628 nan 8.150 nan 0.000 0.448 184 E N -0.827 119.281 120.200 -0.153 0.000 2.076 184 E HA -0.107 4.870 4.350 1.044 0.000 0.190 184 E C 1.933 178.469 176.600 -0.107 0.000 0.979 184 E CA 0.715 57.045 56.400 -0.116 0.000 0.807 184 E CB -0.053 29.579 29.700 -0.112 0.000 0.761 184 E HN 0.442 nan 8.360 nan 0.000 0.454 185 E N -0.077 120.047 120.200 -0.126 0.000 2.274 185 E HA -0.099 4.877 4.350 1.044 0.000 0.194 185 E C 1.754 178.303 176.600 -0.087 0.000 0.996 185 E CA 1.403 57.742 56.400 -0.103 0.000 0.840 185 E CB 0.287 29.919 29.700 -0.113 0.000 0.772 185 E HN 0.372 nan 8.360 nan 0.000 0.491 186 T N -5.568 108.928 114.554 -0.096 0.000 2.954 186 T HA 0.294 5.270 4.350 1.044 0.000 0.252 186 T C 1.477 176.140 174.700 -0.061 0.000 0.983 186 T CA 0.829 62.886 62.100 -0.071 0.000 0.941 186 T CB 0.804 69.632 68.868 -0.066 0.000 1.141 186 T HN 0.119 nan 8.240 nan 0.000 0.500 187 G N 1.355 110.112 108.800 -0.072 0.000 2.179 187 G HA2 -0.217 4.369 3.960 1.044 0.000 0.260 187 G HA3 -0.217 4.369 3.960 1.044 0.000 0.260 187 G C -0.066 174.803 174.900 -0.051 0.000 0.977 187 G CA 0.161 45.226 45.100 -0.059 0.000 0.641 187 G HN 0.739 nan 8.290 nan 0.000 0.533 188 L N 1.853 123.045 121.223 -0.051 0.000 2.490 188 L HA 0.346 5.312 4.340 1.044 0.000 0.274 188 L C 0.389 177.236 176.870 -0.038 0.000 1.201 188 L CA -0.289 54.536 54.840 -0.024 0.000 0.869 188 L CB 0.302 42.364 42.059 0.004 0.000 1.123 188 L HN 0.248 nan 8.230 nan 0.000 0.484 189 N N 6.237 124.923 118.700 -0.023 0.000 2.458 189 N HA 0.316 5.682 4.740 1.044 0.000 0.270 189 N C -0.824 174.671 175.510 -0.025 0.000 1.102 189 N CA 0.062 53.086 53.050 -0.043 0.000 0.967 189 N CB 1.049 39.503 38.487 -0.056 0.000 1.078 189 N HN 0.473 nan 8.380 nan 0.000 0.471 190 I N 3.489 124.033 120.570 -0.043 0.000 2.439 190 I HA 0.379 5.176 4.170 1.044 0.000 0.285 190 I C -0.105 175.991 176.117 -0.035 0.000 1.021 190 I CA -0.542 60.755 61.300 -0.005 0.000 1.091 190 I CB 1.585 39.573 38.000 -0.021 0.000 1.242 190 I HN 0.219 nan 8.210 nan 0.000 0.439 191 I N 5.810 126.357 120.570 -0.039 0.000 2.359 191 I HA 0.366 5.163 4.170 1.044 0.000 0.294 191 I C 0.352 176.461 176.117 -0.013 0.000 0.987 191 I CA -0.500 60.759 61.300 -0.069 0.000 1.225 191 I CB 1.297 39.204 38.000 -0.155 0.000 1.366 191 I HN 0.698 nan 8.210 nan 0.000 0.466 192 C N 4.004 123.300 119.300 -0.008 0.000 2.564 192 C HA 0.995 6.081 4.460 1.044 0.000 0.381 192 C C 0.287 175.279 174.990 0.003 0.000 1.297 192 C CA -0.469 58.555 59.018 0.009 0.000 1.846 192 C CB 1.117 28.870 27.740 0.022 0.000 2.198 192 C HN 0.863 nan 8.230 nan 0.000 0.507 193 A N -0.016 122.805 122.820 0.002 0.000 2.347 193 A HA 0.893 5.839 4.320 1.044 0.000 0.301 193 A C -0.324 177.271 177.584 0.018 0.000 1.163 193 A CA -0.261 51.771 52.037 -0.008 0.000 0.860 193 A CB 1.199 20.183 19.000 -0.028 0.000 1.367 193 A HN 1.407 nan 8.150 nan 0.000 0.461 194 T N -1.216 113.342 114.554 0.006 0.000 2.928 194 T HA 0.671 5.647 4.350 1.044 0.000 0.296 194 T C -0.359 174.426 174.700 0.140 0.000 1.000 194 T CA 0.508 62.675 62.100 0.112 0.000 0.989 194 T CB 0.873 69.829 68.868 0.148 0.000 1.005 194 T HN 2.387 nan 8.240 nan 0.000 0.442 195 G N 2.653 111.682 108.800 0.381 0.000 2.336 195 G HA2 0.398 4.984 3.960 1.044 0.000 0.300 195 G HA3 0.398 4.984 3.960 1.044 0.000 0.300 195 G C -2.576 172.587 174.900 0.439 0.000 1.375 195 G CA -0.771 44.624 45.100 0.491 0.000 0.885 195 G HN 0.606 nan 8.290 nan 0.000 0.599 196 Y N -0.775 119.569 120.300 0.073 0.000 2.562 196 Y HA 0.710 5.888 4.550 1.047 0.000 0.343 196 Y C 0.150 176.114 175.900 0.107 0.000 1.025 196 Y CA -0.993 57.121 58.100 0.023 0.000 1.082 196 Y CB 1.617 39.988 38.460 -0.148 0.000 1.264 196 Y HN 0.632 nan 8.280 nan 0.000 0.478 197 Y N 1.634 122.014 120.300 0.133 0.000 2.281 197 Y HA 0.101 5.256 4.550 1.008 0.000 0.337 197 Y C 0.072 176.086 175.900 0.189 0.000 1.304 197 Y CA -1.484 56.700 58.100 0.141 0.000 1.465 197 Y CB 0.146 38.664 38.460 0.097 0.000 1.350 197 Y HN 0.569 nan 8.280 nan 0.000 0.575 198 Y N -0.262 120.022 120.300 -0.027 0.000 2.330 198 Y HA 0.164 5.328 4.550 1.022 0.000 0.341 198 Y C 1.528 177.470 175.900 0.070 0.000 1.278 198 Y CA -0.426 57.698 58.100 0.041 0.000 1.453 198 Y CB 0.126 38.577 38.460 -0.015 0.000 1.342 198 Y HN 0.762 nan 8.280 nan 0.000 0.590 199 E N 1.595 121.907 120.200 0.187 0.000 2.136 199 E HA -0.240 4.736 4.350 1.044 0.000 0.202 199 E C 2.132 178.596 176.600 -0.227 0.000 1.019 199 E CA 2.090 58.462 56.400 -0.047 0.000 0.819 199 E CB -0.609 29.122 29.700 0.052 0.000 0.739 199 E HN 1.100 nan 8.360 nan 0.000 0.458 200 G N -0.260 108.342 108.800 -0.331 0.000 2.403 200 G HA2 -0.220 4.367 3.960 1.044 0.000 0.216 200 G HA3 -0.220 4.367 3.960 1.044 0.000 0.216 200 G C 1.257 175.803 174.900 -0.591 0.000 1.154 200 G CA 0.641 45.522 45.100 -0.366 0.000 0.784 200 G HN 0.190 nan 8.290 nan 0.000 0.538 201 E N -0.088 119.396 120.200 -1.193 0.000 2.736 201 E HA 0.432 5.408 4.350 1.044 0.000 0.208 201 E C 0.688 177.224 176.600 -0.108 0.000 0.996 201 E CA -0.031 56.031 56.400 -0.564 0.000 1.104 201 E CB 0.317 29.694 29.700 -0.538 0.000 1.111 201 E HN 0.313 nan 8.360 nan 0.000 0.455 202 G N -0.803 107.921 108.800 -0.127 0.000 3.222 202 G HA2 0.659 5.245 3.960 1.044 0.000 0.263 202 G HA3 0.659 5.245 3.960 1.044 0.000 0.263 202 G C -1.052 173.892 174.900 0.073 0.000 1.312 202 G CA -0.378 44.782 45.100 0.101 0.000 0.934 202 G HN 0.088 nan 8.290 nan 0.000 0.577 203 A N 0.880 123.803 122.820 0.170 0.000 3.064 203 A HA 0.640 5.587 4.320 1.044 0.000 0.339 203 A C -1.157 176.575 177.584 0.246 0.000 1.078 203 A CA -1.092 51.035 52.037 0.150 0.000 0.869 203 A CB 0.819 19.894 19.000 0.125 0.000 1.067 203 A HN 0.361 nan 8.150 nan 0.000 0.480 204 P HA -0.043 nan 4.420 nan 0.000 0.221 204 P C -1.593 175.772 177.300 0.109 0.000 1.150 204 P CA 0.983 64.014 63.100 -0.114 0.000 0.800 204 P CB -0.599 30.610 31.700 -0.818 0.000 0.787 205 P HA -0.230 nan 4.420 nan 0.000 0.217 205 P C 1.737 179.156 177.300 0.199 0.000 1.158 205 P CA 1.349 64.519 63.100 0.116 0.000 0.887 205 P CB -0.663 31.081 31.700 0.073 0.000 0.792 206 Y N -0.917 119.433 120.300 0.083 0.000 2.070 206 Y HA -0.223 4.953 4.550 1.044 0.000 0.280 206 Y C 2.102 177.999 175.900 -0.005 0.000 1.148 206 Y CA 1.701 59.799 58.100 -0.003 0.000 1.125 206 Y CB -1.137 37.255 38.460 -0.113 0.000 0.975 206 Y HN -0.174 nan 8.280 nan 0.000 0.492 207 F N 0.257 120.354 119.950 0.245 0.000 2.502 207 F HA -0.127 5.024 4.527 1.040 0.000 0.298 207 F C 2.299 178.185 175.800 0.143 0.000 1.111 207 F CA 0.905 58.962 58.000 0.095 0.000 1.445 207 F CB -0.436 38.669 39.000 0.175 0.000 1.081 207 F HN 0.169 nan 8.300 nan 0.000 0.558 208 Q N -1.020 119.001 119.800 0.369 0.000 2.172 208 Q HA -0.163 4.803 4.340 1.044 0.000 0.200 208 Q C 2.227 178.323 176.000 0.160 0.000 0.964 208 Q CA 1.004 56.963 55.803 0.260 0.000 0.855 208 Q CB -0.725 28.124 28.738 0.184 0.000 0.918 208 Q HN 0.463 nan 8.270 nan 0.000 0.444 209 F N 1.962 121.898 119.950 -0.022 0.000 2.163 209 F HA -0.102 5.050 4.527 1.042 0.000 0.297 209 F C 1.879 177.617 175.800 -0.103 0.000 1.094 209 F CA 1.075 59.028 58.000 -0.079 0.000 1.290 209 F CB 0.094 39.014 39.000 -0.134 0.000 1.017 209 F HN -0.055 nan 8.300 nan 0.000 0.483 210 R N 0.643 120.987 120.500 -0.260 0.000 2.241 210 R HA -0.073 4.893 4.340 1.044 0.000 0.224 210 R C 2.187 178.356 176.300 -0.218 0.000 1.101 210 R CA 0.794 56.708 56.100 -0.309 0.000 0.995 210 R CB -0.899 29.323 30.300 -0.130 0.000 0.870 210 R HN 0.389 nan 8.270 nan 0.000 0.463 211 R N 0.643 121.070 120.500 -0.122 0.000 2.081 211 R HA 0.003 4.969 4.340 1.044 0.000 0.235 211 R C 2.359 178.579 176.300 -0.134 0.000 1.131 211 R CA 1.076 57.127 56.100 -0.082 0.000 0.960 211 R CB -0.419 29.880 30.300 -0.002 0.000 0.856 211 R HN 0.160 nan 8.270 nan 0.000 0.436 212 L N 0.645 121.750 121.223 -0.196 0.000 2.187 212 L HA -0.177 4.789 4.340 1.044 0.000 0.213 212 L C 2.026 178.749 176.870 -0.245 0.000 1.100 212 L CA 1.062 55.779 54.840 -0.206 0.000 0.765 212 L CB -0.465 41.441 42.059 -0.254 0.000 0.904 212 L HN 0.208 nan 8.230 nan 0.000 0.437 213 L N -0.294 120.733 121.223 -0.326 0.000 2.446 213 L HA 0.169 5.135 4.340 1.044 0.000 0.219 213 L C 1.566 178.342 176.870 -0.157 0.000 1.116 213 L CA 0.552 55.234 54.840 -0.263 0.000 0.844 213 L CB -0.549 41.314 42.059 -0.326 0.000 0.970 213 L HN 0.461 nan 8.230 nan 0.000 0.457 214 G N 0.820 109.538 108.800 -0.137 0.000 2.176 214 G HA2 -0.302 4.284 3.960 1.044 0.000 0.252 214 G HA3 -0.302 4.284 3.960 1.044 0.000 0.252 214 G C 0.661 175.507 174.900 -0.089 0.000 1.024 214 G CA 0.646 45.689 45.100 -0.096 0.000 0.755 214 G HN 0.421 nan 8.290 nan 0.000 0.507 215 T N -4.313 110.182 114.554 -0.099 0.000 3.058 215 T HA 0.658 5.634 4.350 1.044 0.000 0.278 215 T C 2.219 176.872 174.700 -0.079 0.000 0.974 215 T CA 1.333 63.386 62.100 -0.079 0.000 0.893 215 T CB 0.445 69.275 68.868 -0.064 0.000 1.138 215 T HN 1.344 nan 8.240 nan 0.000 0.529 216 A N 2.826 125.592 122.820 -0.090 0.000 1.848 216 A HA -0.222 4.725 4.320 1.044 0.000 0.217 216 A C 2.201 179.622 177.584 -0.271 0.000 1.220 216 A CA 2.206 54.181 52.037 -0.102 0.000 0.645 216 A CB -1.196 17.745 19.000 -0.098 0.000 0.842 216 A HN 0.625 nan 8.150 nan 0.000 0.451 217 E N -0.540 119.489 120.200 -0.285 0.000 2.086 217 E HA -0.287 4.689 4.350 1.044 0.000 0.200 217 E C 1.404 177.859 176.600 -0.242 0.000 1.012 217 E CA 1.739 57.944 56.400 -0.325 0.000 0.812 217 E CB -0.252 29.320 29.700 -0.214 0.000 0.743 217 E HN 0.632 nan 8.360 nan 0.000 0.453 218 D N 0.285 120.595 120.400 -0.150 0.000 2.219 218 D HA -0.124 5.142 4.640 1.044 0.000 0.205 218 D C 1.408 177.701 176.300 -0.012 0.000 0.970 218 D CA 0.775 54.734 54.000 -0.069 0.000 0.851 218 D CB -0.175 40.586 40.800 -0.065 0.000 0.943 218 D HN 0.260 nan 8.370 nan 0.000 0.488 219 D N 0.629 120.993 120.400 -0.061 0.000 2.123 219 D HA -0.012 5.254 4.640 1.044 0.000 0.200 219 D C 2.378 178.611 176.300 -0.112 0.000 0.976 219 D CA 0.234 54.239 54.000 0.008 0.000 0.831 219 D CB -0.062 40.823 40.800 0.142 0.000 0.974 219 D HN 0.249 nan 8.370 nan 0.000 0.469 220 I N 0.346 120.660 120.570 -0.426 0.000 2.142 220 I HA -0.308 4.488 4.170 1.044 0.000 0.240 220 I C 2.432 178.124 176.117 -0.708 0.000 1.078 220 I CA 1.036 61.837 61.300 -0.832 0.000 1.343 220 I CB -0.366 36.847 38.000 -1.311 0.000 1.046 220 I HN -0.003 nan 8.210 nan 0.000 0.405 221 Y N 1.891 121.886 120.300 -0.507 0.000 2.114 221 Y HA -0.385 4.791 4.550 1.044 0.000 0.282 221 Y C 2.177 178.015 175.900 -0.103 0.000 1.165 221 Y CA 2.294 60.251 58.100 -0.240 0.000 1.148 221 Y CB -0.434 37.952 38.460 -0.124 0.000 0.972 221 Y HN 0.279 nan 8.280 nan 0.000 0.504 222 D N -0.227 120.149 120.400 -0.040 0.000 2.144 222 D HA -0.262 5.004 4.640 1.044 0.000 0.199 222 D C 2.354 178.606 176.300 -0.081 0.000 0.984 222 D CA 1.738 55.701 54.000 -0.062 0.000 0.834 222 D CB -0.352 40.487 40.800 0.066 0.000 0.955 222 D HN 0.540 nan 8.370 nan 0.000 0.465 223 M N -0.979 118.581 119.600 -0.067 0.000 2.132 223 M HA -0.120 4.986 4.480 1.044 0.000 0.263 223 M C 1.695 178.064 176.300 0.115 0.000 1.065 223 M CA 1.330 56.651 55.300 0.035 0.000 1.122 223 M CB -0.271 32.373 32.600 0.074 0.000 1.365 223 M HN 0.096 nan 8.290 nan 0.000 0.411 224 F N 0.169 120.077 119.950 -0.070 0.000 2.075 224 F HA -0.314 4.837 4.527 1.041 0.000 0.297 224 F C 2.504 178.216 175.800 -0.148 0.000 1.113 224 F CA 0.613 58.561 58.000 -0.087 0.000 1.218 224 F CB -0.359 38.572 39.000 -0.114 0.000 0.984 224 F HN 0.167 nan 8.300 nan 0.000 0.472 225 M N 0.415 119.955 119.600 -0.099 0.000 2.080 225 M HA -0.215 4.891 4.480 1.044 0.000 0.260 225 M C 2.544 178.813 176.300 -0.053 0.000 1.068 225 M CA 1.776 56.972 55.300 -0.174 0.000 1.109 225 M CB -1.733 30.634 32.600 -0.389 0.000 1.342 225 M HN 0.192 nan 8.290 nan 0.000 0.405 226 A N -0.033 122.774 122.820 -0.022 0.000 1.933 226 A HA -0.153 4.793 4.320 1.044 0.000 0.218 226 A C 2.066 179.674 177.584 0.040 0.000 1.175 226 A CA 1.532 53.580 52.037 0.018 0.000 0.628 226 A CB -0.587 18.434 19.000 0.036 0.000 0.814 226 A HN 0.610 nan 8.150 nan 0.000 0.444 227 E N -0.431 119.810 120.200 0.069 0.000 2.216 227 E HA -0.001 4.976 4.350 1.044 0.000 0.192 227 E C 1.760 178.388 176.600 0.045 0.000 0.988 227 E CA 0.609 57.053 56.400 0.074 0.000 0.834 227 E CB -0.143 29.630 29.700 0.121 0.000 0.772 227 E HN 0.618 nan 8.360 nan 0.000 0.479 228 L N 0.490 121.733 121.223 0.033 0.000 2.270 228 L HA -0.040 4.926 4.340 1.044 0.000 0.210 228 L C 2.462 179.338 176.870 0.010 0.000 1.104 228 L CA 1.376 56.223 54.840 0.012 0.000 0.804 228 L CB 0.009 42.066 42.059 -0.005 0.000 0.937 228 L HN 0.212 nan 8.230 nan 0.000 0.450 229 T N -5.822 108.738 114.554 0.010 0.000 2.959 229 T HA 0.179 5.155 4.350 1.044 0.000 0.254 229 T C 1.285 175.993 174.700 0.013 0.000 1.003 229 T CA -0.152 61.954 62.100 0.010 0.000 0.950 229 T CB 0.486 69.359 68.868 0.007 0.000 1.090 229 T HN 0.213 nan 8.240 nan 0.000 0.503 230 E N 0.778 120.988 120.200 0.017 0.000 2.378 230 E HA 0.543 5.519 4.350 1.044 0.000 0.200 230 E C 0.796 177.407 176.600 0.020 0.000 0.882 230 E CA 0.070 56.482 56.400 0.019 0.000 1.061 230 E CB 1.032 30.745 29.700 0.022 0.000 1.049 230 E HN 0.545 nan 8.360 nan 0.000 0.494 231 G N 0.896 109.711 108.800 0.025 0.000 2.352 231 G HA2 0.197 4.783 3.960 1.044 0.000 0.303 231 G HA3 0.197 4.783 3.960 1.044 0.000 0.303 231 G C -1.529 173.392 174.900 0.036 0.000 1.593 231 G CA -1.064 44.051 45.100 0.025 0.000 0.963 231 G HN 0.028 nan 8.290 nan 0.000 0.685 232 I N 2.194 122.786 120.570 0.036 0.000 2.325 232 I HA 0.483 5.279 4.170 1.044 0.000 0.291 232 I C 1.284 177.423 176.117 0.037 0.000 1.019 232 I CA 0.862 62.190 61.300 0.045 0.000 1.302 232 I CB 0.981 39.007 38.000 0.044 0.000 1.401 232 I HN 1.730 nan 8.210 nan 0.000 0.485 233 A N 5.722 128.567 122.820 0.042 0.000 5.479 233 A HA -0.280 4.667 4.320 1.044 0.000 0.301 233 A C 0.800 178.400 177.584 0.028 0.000 1.961 233 A CA 1.520 53.577 52.037 0.033 0.000 0.716 233 A CB -1.119 17.896 19.000 0.026 0.000 1.266 233 A HN 0.736 nan 8.150 nan 0.000 0.372 234 D N -0.177 120.237 120.400 0.023 0.000 2.462 234 D HA 0.252 5.518 4.640 1.044 0.000 0.221 234 D C 1.645 177.955 176.300 0.017 0.000 1.173 234 D CA 0.982 54.993 54.000 0.020 0.000 0.831 234 D CB -0.238 40.572 40.800 0.018 0.000 1.001 234 D HN 0.855 nan 8.370 nan 0.000 0.499 235 T N -2.797 111.768 114.554 0.018 0.000 2.951 235 T HA 0.079 5.055 4.350 1.044 0.000 0.268 235 T C 1.854 176.560 174.700 0.009 0.000 1.073 235 T CA 1.218 63.327 62.100 0.015 0.000 1.134 235 T CB 0.091 68.970 68.868 0.017 0.000 0.884 235 T HN 0.197 nan 8.240 nan 0.000 0.479 236 G N 1.320 110.126 108.800 0.011 0.000 2.199 236 G HA2 -0.199 4.387 3.960 1.044 0.000 0.254 236 G HA3 -0.199 4.387 3.960 1.044 0.000 0.254 236 G C 0.083 174.985 174.900 0.003 0.000 0.982 236 G CA 0.100 45.203 45.100 0.006 0.000 0.632 236 G HN 0.677 nan 8.290 nan 0.000 0.529 237 I N 1.164 121.738 120.570 0.005 0.000 2.365 237 I HA 0.353 5.149 4.170 1.044 0.000 0.291 237 I C 0.505 176.627 176.117 0.009 0.000 1.004 237 I CA -0.351 60.950 61.300 0.002 0.000 1.311 237 I CB 1.229 39.229 38.000 0.001 0.000 1.401 237 I HN -0.037 nan 8.210 nan 0.000 0.491 238 K N 4.598 125.000 120.400 0.003 0.000 2.123 238 K HA 0.661 5.607 4.320 1.044 0.000 0.259 238 K C -0.252 176.351 176.600 0.005 0.000 0.960 238 K CA -0.636 55.656 56.287 0.008 0.000 0.872 238 K CB 1.864 34.367 32.500 0.005 0.000 1.079 238 K HN 0.707 nan 8.250 nan 0.000 0.440 239 A N 1.006 123.834 122.820 0.013 0.000 2.386 239 A HA 0.362 5.308 4.320 1.044 0.000 0.248 239 A C 0.998 178.584 177.584 0.003 0.000 1.082 239 A CA 0.080 52.122 52.037 0.008 0.000 0.789 239 A CB 0.341 19.348 19.000 0.011 0.000 1.025 239 A HN 0.932 nan 8.150 nan 0.000 0.490 240 G N -0.266 108.538 108.800 0.006 0.000 2.939 240 G HA2 0.417 5.003 3.960 1.044 0.000 0.216 240 G HA3 0.417 5.003 3.960 1.044 0.000 0.216 240 G C 0.267 175.231 174.900 0.107 0.000 1.125 240 G CA 0.905 46.026 45.100 0.035 0.000 0.766 240 G HN 1.720 nan 8.290 nan 0.000 0.541 241 V N -2.189 117.753 119.914 0.047 0.000 3.114 241 V HA 0.743 5.489 4.120 1.044 0.000 0.308 241 V C -0.658 175.380 176.094 -0.094 0.000 1.168 241 V CA -1.497 60.812 62.300 0.015 0.000 1.015 241 V CB 1.956 33.808 31.823 0.047 0.000 1.050 241 V HN -0.018 nan 8.190 nan 0.000 0.433 245 A N 0.849 123.827 122.820 0.263 0.000 2.589 245 A HA 0.909 5.855 4.320 1.044 0.000 0.296 245 A C -1.098 176.803 177.584 0.528 0.000 1.062 245 A CA -0.088 52.236 52.037 0.479 0.000 0.686 245 A CB 2.076 21.387 19.000 0.519 0.000 1.282 245 A HN 0.754 nan 8.150 nan 0.000 0.404 246 S N 0.319 116.249 115.700 0.383 0.000 2.599 246 S HA 0.856 5.952 4.470 1.044 0.000 0.287 246 S C -0.059 174.533 174.600 -0.013 0.000 1.105 246 S CA -0.458 57.870 58.200 0.214 0.000 0.899 246 S CB 1.586 64.840 63.200 0.089 0.000 1.100 246 S HN 0.942 nan 8.310 nan 0.000 0.482 247 S N 0.774 116.495 115.700 0.035 0.000 2.655 247 S HA 0.309 5.405 4.470 1.044 0.000 0.265 247 S C 1.235 175.782 174.600 -0.089 0.000 1.240 247 S CA -0.893 57.291 58.200 -0.028 0.000 0.986 247 S CB 0.486 63.786 63.200 0.166 0.000 0.985 247 S HN 0.794 nan 8.310 nan 0.000 0.562 248 K N 0.794 121.148 120.400 -0.077 0.000 2.137 248 K HA -0.233 4.713 4.320 1.044 0.000 0.216 248 K C 1.361 177.915 176.600 -0.077 0.000 1.052 248 K CA 1.839 58.078 56.287 -0.079 0.000 0.939 248 K CB -0.323 32.156 32.500 -0.035 0.000 0.724 248 K HN 0.754 nan 8.250 nan 0.000 0.465 249 G N 0.076 108.844 108.800 -0.053 0.000 3.829 249 G HA2 0.172 4.759 3.960 1.044 0.000 0.279 249 G HA3 0.172 4.759 3.960 1.044 0.000 0.279 249 G C -0.567 174.301 174.900 -0.053 0.000 1.008 249 G CA -0.461 44.605 45.100 -0.056 0.000 0.840 249 G HN 0.283 nan 8.290 nan 0.000 0.474 250 R N -0.925 119.542 120.500 -0.056 0.000 2.741 250 R HA 0.481 5.447 4.340 1.044 0.000 0.276 250 R C -1.695 174.553 176.300 -0.087 0.000 1.028 250 R CA -1.060 54.996 56.100 -0.073 0.000 0.865 250 R CB 0.543 30.811 30.300 -0.054 0.000 1.268 250 R HN -0.056 nan 8.270 nan 0.000 0.475 251 I N 2.442 122.916 120.570 -0.160 0.000 2.306 251 I HA 0.206 5.002 4.170 1.044 0.000 0.288 251 I C 0.738 176.771 176.117 -0.140 0.000 1.036 251 I CA -0.732 60.438 61.300 -0.217 0.000 1.221 251 I CB 1.614 39.304 38.000 -0.515 0.000 1.385 251 I HN 0.788 nan 8.210 nan 0.000 0.472 252 T N 1.528 116.080 114.554 -0.004 0.000 2.748 252 T HA 0.111 5.087 4.350 1.044 0.000 0.304 252 T C 1.160 175.896 174.700 0.061 0.000 1.041 252 T CA -0.476 61.656 62.100 0.053 0.000 1.033 252 T CB 1.287 70.245 68.868 0.149 0.000 0.995 252 T HN 0.469 nan 8.240 nan 0.000 0.536 253 E N 0.113 120.362 120.200 0.081 0.000 2.085 253 E HA -0.134 4.842 4.350 1.044 0.000 0.194 253 E C 1.648 178.344 176.600 0.160 0.000 0.994 253 E CA 1.452 57.902 56.400 0.082 0.000 0.801 253 E CB -0.674 29.073 29.700 0.078 0.000 0.743 253 E HN 0.877 nan 8.360 nan 0.000 0.453 254 Y N 1.988 122.357 120.300 0.115 0.000 2.128 254 Y HA -0.209 4.965 4.550 1.041 0.000 0.284 254 Y C 2.050 178.159 175.900 0.349 0.000 1.154 254 Y CA 2.100 60.325 58.100 0.207 0.000 1.149 254 Y CB -0.074 38.519 38.460 0.222 0.000 0.976 254 Y HN 0.032 nan 8.280 nan 0.000 0.505 255 E N 0.074 120.500 120.200 0.377 0.000 2.150 255 E HA -0.182 4.794 4.350 1.044 0.000 0.193 255 E C 2.038 178.860 176.600 0.369 0.000 0.985 255 E CA 1.301 57.932 56.400 0.384 0.000 0.814 255 E CB -0.076 29.830 29.700 0.343 0.000 0.752 255 E HN 0.490 nan 8.360 nan 0.000 0.466 256 K N 0.210 120.688 120.400 0.129 0.000 2.147 256 K HA -0.086 4.860 4.320 1.044 0.000 0.205 256 K C 2.067 178.765 176.600 0.164 0.000 1.049 256 K CA 1.136 57.468 56.287 0.076 0.000 0.936 256 K CB -0.071 32.375 32.500 -0.090 0.000 0.722 256 K HN 0.202 nan 8.250 nan 0.000 0.446 257 M N -0.364 119.249 119.600 0.022 0.000 2.213 257 M HA -0.108 4.998 4.480 1.044 0.000 0.263 257 M C 1.663 177.815 176.300 -0.246 0.000 1.062 257 M CA 1.628 56.822 55.300 -0.178 0.000 1.105 257 M CB -0.429 31.931 32.600 -0.400 0.000 1.385 257 M HN 0.015 nan 8.290 nan 0.000 0.417 258 F N -0.168 119.759 119.950 -0.039 0.000 2.146 258 F HA -0.101 5.058 4.527 1.053 0.000 0.298 258 F C 2.014 177.936 175.800 0.203 0.000 1.096 258 F CA 1.333 59.350 58.000 0.029 0.000 1.275 258 F CB -0.611 38.407 39.000 0.030 0.000 1.008 258 F HN -0.070 nan 8.300 nan 0.000 0.480 259 F N 0.426 120.525 119.950 0.249 0.000 2.134 259 F HA -0.143 5.009 4.527 1.041 0.000 0.299 259 F C 2.399 178.241 175.800 0.071 0.000 1.097 259 F CA 1.324 59.448 58.000 0.207 0.000 1.264 259 F CB -0.660 38.518 39.000 0.298 0.000 1.001 259 F HN -0.189 nan 8.300 nan 0.000 0.479 260 R N -0.218 120.377 120.500 0.159 0.000 2.075 260 R HA -0.063 4.903 4.340 1.044 0.000 0.232 260 R C 2.398 178.717 176.300 0.031 0.000 1.126 260 R CA 1.163 57.215 56.100 -0.081 0.000 0.963 260 R CB -0.820 29.390 30.300 -0.150 0.000 0.858 260 R HN 0.261 nan 8.270 nan 0.000 0.435 261 A N 1.220 124.076 122.820 0.061 0.000 2.015 261 A HA -0.045 4.901 4.320 1.044 0.000 0.219 261 A C 2.302 180.122 177.584 0.393 0.000 1.163 261 A CA 1.522 53.651 52.037 0.154 0.000 0.646 261 A CB -0.383 18.558 19.000 -0.100 0.000 0.806 261 A HN 0.386 nan 8.150 nan 0.000 0.448 262 A N -0.036 123.008 122.820 0.373 0.000 1.872 262 A HA 0.247 5.194 4.320 1.044 0.000 0.214 262 A C 2.508 180.173 177.584 0.135 0.000 1.187 262 A CA 1.768 53.946 52.037 0.235 0.000 0.614 262 A CB -1.080 17.952 19.000 0.052 0.000 0.826 262 A HN 1.026 nan 8.150 nan 0.000 0.442 263 A N -0.058 122.834 122.820 0.119 0.000 1.940 263 A HA -0.204 4.742 4.320 1.044 0.000 0.219 263 A C 2.250 179.908 177.584 0.123 0.000 1.176 263 A CA 1.614 53.710 52.037 0.098 0.000 0.631 263 A CB -0.499 18.556 19.000 0.092 0.000 0.814 263 A HN 0.547 nan 8.150 nan 0.000 0.446 264 R N -0.787 119.814 120.500 0.168 0.000 2.075 264 R HA -0.044 4.923 4.340 1.044 0.000 0.232 264 R C 2.407 178.916 176.300 0.348 0.000 1.126 264 R CA 1.206 57.433 56.100 0.211 0.000 0.963 264 R CB -0.432 29.961 30.300 0.155 0.000 0.858 264 R HN 0.513 nan 8.270 nan 0.000 0.435 265 A N 0.824 123.859 122.820 0.358 0.000 2.014 265 A HA -0.164 4.782 4.320 1.044 0.000 0.218 265 A C 2.062 179.712 177.584 0.111 0.000 1.163 265 A CA 0.882 53.045 52.037 0.210 0.000 0.652 265 A CB -0.246 18.824 19.000 0.116 0.000 0.808 265 A HN 0.335 nan 8.150 nan 0.000 0.449 266 Q N 0.009 119.863 119.800 0.090 0.000 2.049 266 Q HA -0.140 4.826 4.340 1.044 0.000 0.198 266 Q C 1.882 177.919 176.000 0.062 0.000 0.971 266 Q CA 1.553 57.385 55.803 0.048 0.000 0.833 266 Q CB -0.129 28.626 28.738 0.028 0.000 0.896 266 Q HN 0.628 nan 8.270 nan 0.000 0.434 267 K N 0.127 120.575 120.400 0.080 0.000 2.074 267 K HA -0.177 4.769 4.320 1.044 0.000 0.209 267 K C 1.999 178.644 176.600 0.076 0.000 1.048 267 K CA 1.552 57.882 56.287 0.071 0.000 0.926 267 K CB 0.018 32.560 32.500 0.071 0.000 0.713 267 K HN 0.271 nan 8.250 nan 0.000 0.444 268 E N -0.408 119.856 120.200 0.108 0.000 2.152 268 E HA -0.105 4.871 4.350 1.044 0.000 0.192 268 E C 1.881 178.524 176.600 0.072 0.000 0.983 268 E CA 1.655 58.119 56.400 0.106 0.000 0.818 268 E CB 0.154 29.955 29.700 0.170 0.000 0.758 268 E HN 0.507 nan 8.360 nan 0.000 0.467 269 T N -4.400 110.190 114.554 0.059 0.000 2.975 269 T HA 0.320 5.296 4.350 1.044 0.000 0.261 269 T C 1.424 176.145 174.700 0.036 0.000 0.984 269 T CA 0.634 62.758 62.100 0.040 0.000 0.911 269 T CB 0.761 69.644 68.868 0.024 0.000 1.127 269 T HN 0.176 nan 8.240 nan 0.000 0.514 270 G N 1.860 110.681 108.800 0.036 0.000 2.179 270 G HA2 -0.018 4.568 3.960 1.044 0.000 0.257 270 G HA3 -0.018 4.568 3.960 1.044 0.000 0.257 270 G C 0.340 175.254 174.900 0.024 0.000 1.010 270 G CA 0.100 45.218 45.100 0.031 0.000 0.736 270 G HN 1.255 nan 8.290 nan 0.000 0.513 271 A N -0.795 122.033 122.820 0.013 0.000 2.386 271 A HA 0.692 5.638 4.320 1.044 0.000 0.248 271 A C 0.873 178.442 177.584 -0.025 0.000 1.082 271 A CA 0.211 52.251 52.037 0.006 0.000 0.789 271 A CB 0.887 19.875 19.000 -0.020 0.000 1.025 271 A HN 1.157 nan 8.150 nan 0.000 0.490 272 V N 2.275 122.170 119.914 -0.031 0.000 2.715 272 V HA 0.157 4.903 4.120 1.044 0.000 0.299 272 V C 0.257 176.287 176.094 -0.107 0.000 1.054 272 V CA 0.395 62.626 62.300 -0.114 0.000 1.077 272 V CB 0.806 32.467 31.823 -0.271 0.000 0.972 272 V HN 0.615 nan 8.190 nan 0.000 0.484 273 I N 5.646 126.149 120.570 -0.112 0.000 2.404 273 I HA 0.520 5.317 4.170 1.044 0.000 0.293 273 I C -0.309 175.747 176.117 -0.102 0.000 0.992 273 I CA -0.276 60.950 61.300 -0.123 0.000 1.149 273 I CB 1.636 39.568 38.000 -0.114 0.000 1.315 273 I HN 0.511 nan 8.210 nan 0.000 0.446 274 I N 6.007 126.519 120.570 -0.097 0.000 2.509 274 I HA 0.554 5.350 4.170 1.044 0.000 0.293 274 I C -0.240 175.855 176.117 -0.037 0.000 1.020 274 I CA 0.046 61.313 61.300 -0.055 0.000 1.088 274 I CB 1.968 39.942 38.000 -0.044 0.000 1.267 274 I HN 0.722 nan 8.210 nan 0.000 0.430 275 T N 2.693 117.248 114.554 0.001 0.000 2.883 275 T HA 0.540 5.516 4.350 1.044 0.000 0.284 275 T C -0.982 173.768 174.700 0.083 0.000 1.041 275 T CA -0.482 61.644 62.100 0.043 0.000 1.007 275 T CB 1.533 70.435 68.868 0.057 0.000 1.220 275 T HN 0.829 nan 8.240 nan 0.000 0.552 276 H N -0.465 118.609 119.070 0.007 0.000 2.679 276 H HA 0.646 5.825 4.556 1.039 0.000 0.360 276 H C -0.692 174.634 175.328 -0.002 0.000 1.105 276 H CA -0.494 55.492 56.048 -0.104 0.000 1.196 276 H CB 1.931 31.759 29.762 0.111 0.000 1.636 276 H HN 0.972 nan 8.280 nan 0.000 0.531 277 T N 1.967 116.227 114.554 -0.490 0.000 2.888 277 T HA 0.288 5.264 4.350 1.044 0.000 0.284 277 T C -0.176 174.146 174.700 -0.630 0.000 1.017 277 T CA -1.110 60.760 62.100 -0.384 0.000 1.022 277 T CB 1.834 70.620 68.868 -0.136 0.000 1.013 277 T HN 0.579 nan 8.240 nan 0.000 0.465 278 Q N 1.116 120.620 119.800 -0.493 0.000 2.303 278 Q HA 0.300 5.266 4.340 1.044 0.000 0.257 278 Q C -0.149 175.705 176.000 -0.244 0.000 0.941 278 Q CA 0.154 55.706 55.803 -0.418 0.000 0.931 278 Q CB 0.300 28.785 28.738 -0.421 0.000 1.215 278 Q HN 0.869 nan 8.270 nan 0.000 0.437 279 E N 3.231 123.309 120.200 -0.203 0.000 2.360 279 E HA -0.284 4.692 4.350 1.044 0.000 0.238 279 E C 0.272 176.750 176.600 -0.203 0.000 1.186 279 E CA 0.652 56.949 56.400 -0.173 0.000 0.719 279 E CB -1.627 27.994 29.700 -0.133 0.000 1.236 279 E HN 1.112 nan 8.360 nan 0.000 0.386 280 G N -0.321 108.347 108.800 -0.219 0.000 2.147 280 G HA2 -0.340 4.246 3.960 1.044 0.000 0.244 280 G HA3 -0.340 4.246 3.960 1.044 0.000 0.244 280 G C 0.218 174.868 174.900 -0.416 0.000 1.005 280 G CA 0.676 45.587 45.100 -0.315 0.000 0.713 280 G HN 0.817 nan 8.290 nan 0.000 0.515 281 T N -3.899 110.531 114.554 -0.207 0.000 2.924 281 T HA 0.677 5.653 4.350 1.044 0.000 0.291 281 T C 0.924 175.637 174.700 0.021 0.000 1.045 281 T CA 0.124 62.150 62.100 -0.123 0.000 1.015 281 T CB 1.749 70.539 68.868 -0.131 0.000 1.103 281 T HN 1.026 nan 8.240 nan 0.000 0.496 282 M N -0.700 118.949 119.600 0.083 0.000 2.939 282 M HA -0.195 4.911 4.480 1.044 0.000 0.194 282 M C 1.433 177.753 176.300 0.033 0.000 0.617 282 M CA 1.150 56.472 55.300 0.037 0.000 0.734 282 M CB -2.707 29.866 32.600 -0.045 0.000 2.637 282 M HN 1.054 nan 8.290 nan 0.000 0.316 283 G N 1.532 110.387 108.800 0.091 0.000 2.545 283 G HA2 -0.193 4.393 3.960 1.044 0.000 0.217 283 G HA3 -0.193 4.393 3.960 1.044 0.000 0.217 283 G C -0.862 173.945 174.900 -0.155 0.000 1.218 283 G CA 1.641 46.683 45.100 -0.097 0.000 0.787 283 G HN 0.439 nan 8.290 nan 0.000 0.571 284 P HA -0.013 nan 4.420 nan 0.000 0.215 284 P C 1.515 178.713 177.300 -0.170 0.000 1.153 284 P CA 1.425 64.458 63.100 -0.112 0.000 0.853 284 P CB 0.022 31.735 31.700 0.020 0.000 0.788 285 E N -0.359 119.792 120.200 -0.080 0.000 2.058 285 E HA -0.209 4.767 4.350 1.044 0.000 0.194 285 E C 2.211 178.752 176.600 -0.098 0.000 0.997 285 E CA 1.317 57.669 56.400 -0.080 0.000 0.801 285 E CB -0.769 28.884 29.700 -0.078 0.000 0.746 285 E HN 0.363 nan 8.360 nan 0.000 0.450 286 Q N -0.227 119.523 119.800 -0.082 0.000 2.030 286 Q HA -0.169 4.798 4.340 1.044 0.000 0.204 286 Q C 2.297 178.325 176.000 0.046 0.000 0.986 286 Q CA 1.481 57.303 55.803 0.032 0.000 0.843 286 Q CB -0.298 28.546 28.738 0.175 0.000 0.904 286 Q HN 0.321 nan 8.270 nan 0.000 0.420 287 A N 1.182 123.915 122.820 -0.144 0.000 1.883 287 A HA -0.168 4.778 4.320 1.044 0.000 0.217 287 A C 2.311 179.633 177.584 -0.436 0.000 1.186 287 A CA 1.782 53.642 52.037 -0.296 0.000 0.624 287 A CB -0.856 17.851 19.000 -0.489 0.000 0.822 287 A HN 0.418 nan 8.150 nan 0.000 0.444 288 A N -1.599 120.849 122.820 -0.621 0.000 1.858 288 A HA -0.114 4.832 4.320 1.044 0.000 0.216 288 A C 2.163 179.727 177.584 -0.034 0.000 1.190 288 A CA 1.696 53.513 52.037 -0.367 0.000 0.617 288 A CB -0.945 17.945 19.000 -0.183 0.000 0.827 288 A HN 0.653 nan 8.150 nan 0.000 0.443 289 Y N 0.454 120.703 120.300 -0.086 0.000 2.151 289 Y HA -0.208 4.969 4.550 1.044 0.000 0.284 289 Y C 2.063 178.073 175.900 0.184 0.000 1.166 289 Y CA 1.900 60.025 58.100 0.043 0.000 1.163 289 Y CB -0.321 38.093 38.460 -0.077 0.000 0.974 289 Y HN 0.235 nan 8.280 nan 0.000 0.511 290 L N -1.518 119.806 121.223 0.169 0.000 2.027 290 L HA -0.242 4.725 4.340 1.044 0.000 0.206 290 L C 2.271 179.183 176.870 0.069 0.000 1.074 290 L CA 0.780 55.707 54.840 0.144 0.000 0.745 290 L CB -0.710 41.460 42.059 0.185 0.000 0.898 290 L HN 0.200 nan 8.230 nan 0.000 0.433 291 L N 0.040 121.280 121.223 0.029 0.000 2.012 291 L HA -0.250 4.717 4.340 1.044 0.000 0.210 291 L C 2.588 179.456 176.870 -0.003 0.000 1.073 291 L CA 1.743 56.598 54.840 0.024 0.000 0.748 291 L CB -0.954 41.129 42.059 0.041 0.000 0.891 291 L HN 0.353 nan 8.230 nan 0.000 0.431 292 E N -1.035 119.142 120.200 -0.039 0.000 2.219 292 E HA -0.249 4.727 4.350 1.044 0.000 0.198 292 E C 1.122 177.546 176.600 -0.293 0.000 0.998 292 E CA 1.185 57.498 56.400 -0.145 0.000 0.818 292 E CB -0.040 29.558 29.700 -0.172 0.000 0.741 292 E HN 0.634 nan 8.360 nan 0.000 0.477 293 H N -1.495 117.478 119.070 -0.163 0.000 2.505 293 H HA 0.186 5.369 4.556 1.044 0.000 0.289 293 H C 0.946 176.233 175.328 -0.067 0.000 1.052 293 H CA 0.551 56.512 56.048 -0.144 0.000 1.156 293 H CB 1.129 30.762 29.762 -0.216 0.000 1.507 293 H HN 0.415 nan 8.280 nan 0.000 0.548 294 G N 0.826 109.639 108.800 0.021 0.000 2.175 294 G HA2 -0.265 4.321 3.960 1.044 0.000 0.244 294 G HA3 -0.265 4.321 3.960 1.044 0.000 0.244 294 G C 0.553 175.479 174.900 0.042 0.000 0.982 294 G CA 0.088 45.204 45.100 0.027 0.000 0.641 294 G HN 0.625 nan 8.290 nan 0.000 0.527 295 A N 0.075 122.926 122.820 0.053 0.000 2.371 295 A HA 0.533 5.479 4.320 1.044 0.000 0.257 295 A C 0.244 177.853 177.584 0.042 0.000 1.089 295 A CA 0.495 52.562 52.037 0.049 0.000 0.794 295 A CB 0.494 19.528 19.000 0.057 0.000 1.029 295 A HN 0.412 nan 8.150 nan 0.000 0.488 296 D N 2.585 123.007 120.400 0.038 0.000 2.316 296 D HA 0.250 5.517 4.640 1.044 0.000 0.245 296 D C -1.364 174.962 176.300 0.043 0.000 1.171 296 D CA -2.002 52.021 54.000 0.038 0.000 0.856 296 D CB 1.113 41.934 40.800 0.035 0.000 1.090 296 D HN 0.179 nan 8.370 nan 0.000 0.476 297 P HA -0.163 nan 4.420 nan 0.000 0.219 297 P C 0.680 178.012 177.300 0.052 0.000 1.146 297 P CA 0.846 63.975 63.100 0.048 0.000 0.808 297 P CB 0.332 32.063 31.700 0.052 0.000 0.779 298 K N -0.076 120.356 120.400 0.055 0.000 2.551 298 K HA 0.030 4.976 4.320 1.044 0.000 0.192 298 K C 1.036 177.748 176.600 0.188 0.000 1.027 298 K CA 0.486 56.840 56.287 0.112 0.000 1.059 298 K CB 0.058 32.602 32.500 0.074 0.000 0.831 298 K HN 0.288 nan 8.250 nan 0.000 0.508 299 K N 0.211 120.671 120.400 0.100 0.000 2.592 299 K HA 0.333 5.279 4.320 1.044 0.000 0.203 299 K C -0.290 176.306 176.600 -0.007 0.000 1.070 299 K CA -0.049 56.245 56.287 0.011 0.000 1.062 299 K CB 0.930 33.423 32.500 -0.011 0.000 0.814 299 K HN -0.062 nan 8.250 nan 0.000 0.502 300 I N 1.049 121.664 120.570 0.075 0.000 2.509 300 I HA 0.324 5.120 4.170 1.044 0.000 0.293 300 I C -0.779 175.405 176.117 0.113 0.000 1.020 300 I CA -1.330 60.001 61.300 0.052 0.000 1.088 300 I CB 2.325 40.356 38.000 0.052 0.000 1.267 300 I HN -0.307 nan 8.210 nan 0.000 0.430 301 V N 6.481 126.420 119.914 0.041 0.000 2.407 301 V HA 0.383 5.129 4.120 1.044 0.000 0.291 301 V C -0.098 176.024 176.094 0.047 0.000 1.018 301 V CA -0.604 61.735 62.300 0.066 0.000 0.842 301 V CB 1.831 33.648 31.823 -0.011 0.000 0.996 301 V HN 0.399 nan 8.190 nan 0.000 0.426 302 I N 4.630 125.235 120.570 0.057 0.000 2.337 302 I HA 0.426 5.222 4.170 1.044 0.000 0.291 302 I C 1.016 177.140 176.117 0.011 0.000 1.046 302 I CA 0.455 61.770 61.300 0.025 0.000 1.324 302 I CB 0.967 38.966 38.000 -0.002 0.000 1.409 302 I HN 0.685 nan 8.210 nan 0.000 0.494 303 G N 4.405 113.188 108.800 -0.027 0.000 2.522 303 G HA2 0.357 4.943 3.960 1.044 0.000 0.304 303 G HA3 0.357 4.943 3.960 1.044 0.000 0.304 303 G C 0.052 174.879 174.900 -0.122 0.000 1.210 303 G CA -0.243 44.804 45.100 -0.088 0.000 0.960 303 G HN 0.771 nan 8.290 nan 0.000 0.497 304 H N -0.941 118.086 119.070 -0.071 0.000 2.741 304 H HA -0.122 5.063 4.556 1.048 0.000 0.305 304 H C 1.730 176.937 175.328 -0.201 0.000 1.169 304 H CA 0.659 56.612 56.048 -0.157 0.000 1.144 304 H CB -1.237 28.422 29.762 -0.172 0.000 1.397 304 H HN 0.321 nan 8.280 nan 0.000 0.409 305 M N -0.715 118.815 119.600 -0.116 0.000 2.394 305 M HA -0.062 5.044 4.480 1.044 0.000 0.264 305 M C 2.503 178.599 176.300 -0.339 0.000 1.073 305 M CA 1.371 56.565 55.300 -0.177 0.000 1.111 305 M CB -0.893 31.637 32.600 -0.117 0.000 1.401 305 M HN 0.668 nan 8.290 nan 0.000 0.448 306 C N -1.538 117.383 119.300 -0.632 0.000 2.472 306 C HA 0.174 5.260 4.460 1.044 0.000 0.278 306 C C 2.372 177.168 174.990 -0.324 0.000 1.447 306 C CA 0.239 58.813 59.018 -0.740 0.000 1.773 306 C CB -2.259 25.038 27.740 -0.738 0.000 1.793 306 C HN 0.558 nan 8.230 nan 0.000 0.544 307 G N 0.641 109.296 108.800 -0.242 0.000 2.679 307 G HA2 -0.019 4.567 3.960 1.044 0.000 0.212 307 G HA3 -0.019 4.567 3.960 1.044 0.000 0.212 307 G C 0.499 175.289 174.900 -0.184 0.000 1.137 307 G CA 0.263 45.242 45.100 -0.202 0.000 0.787 307 G HN 0.648 nan 8.290 nan 0.000 0.534 308 N N -0.234 118.371 118.700 -0.158 0.000 2.269 308 N HA 0.198 5.564 4.740 1.044 0.000 0.304 308 N C 0.502 176.055 175.510 0.071 0.000 1.072 308 N CA -0.024 52.931 53.050 -0.158 0.000 0.802 308 N CB 1.858 40.100 38.487 -0.408 0.000 1.348 308 N HN -0.034 nan 8.380 nan 0.000 0.484 309 T N -1.535 113.050 114.554 0.052 0.000 3.092 309 T HA 0.100 5.076 4.350 1.044 0.000 0.258 309 T C 0.053 174.843 174.700 0.150 0.000 1.031 309 T CA -0.304 61.863 62.100 0.111 0.000 0.925 309 T CB -0.069 68.818 68.868 0.033 0.000 1.036 309 T HN 0.402 nan 8.240 nan 0.000 0.544 310 D N 3.163 123.678 120.400 0.191 0.000 2.428 310 D HA 0.263 5.529 4.640 1.044 0.000 0.221 310 D C -1.019 175.498 176.300 0.362 0.000 1.123 310 D CA -2.669 51.444 54.000 0.188 0.000 0.869 310 D CB 1.580 42.444 40.800 0.107 0.000 1.032 310 D HN -0.030 nan 8.370 nan 0.000 0.506 311 P HA -0.215 nan 4.420 nan 0.000 0.218 311 P C 0.810 178.264 177.300 0.257 0.000 1.146 311 P CA 1.007 64.250 63.100 0.239 0.000 0.820 311 P CB 0.437 32.196 31.700 0.099 0.000 0.778 312 D N -1.017 119.505 120.400 0.204 0.000 2.117 312 D HA -0.231 5.035 4.640 1.044 0.000 0.197 312 D C 2.071 178.459 176.300 0.148 0.000 0.987 312 D CA 0.745 54.832 54.000 0.145 0.000 0.829 312 D CB -0.775 40.093 40.800 0.114 0.000 0.961 312 D HN 0.072 nan 8.370 nan 0.000 0.460 313 Y N 0.201 120.525 120.300 0.039 0.000 2.224 313 Y HA -0.201 4.974 4.550 1.042 0.000 0.289 313 Y C 1.834 177.662 175.900 -0.120 0.000 1.146 313 Y CA 2.068 60.127 58.100 -0.068 0.000 1.182 313 Y CB -0.559 37.808 38.460 -0.154 0.000 0.983 313 Y HN 0.171 nan 8.280 nan 0.000 0.524 314 H N -0.520 118.512 119.070 -0.064 0.000 2.395 314 H HA 0.031 5.212 4.556 1.042 0.000 0.299 314 H C 2.170 177.355 175.328 -0.237 0.000 1.070 314 H CA 1.656 57.596 56.048 -0.181 0.000 1.356 314 H CB -0.107 29.633 29.762 -0.037 0.000 1.401 314 H HN 0.232 nan 8.280 nan 0.000 0.524 315 R N 0.624 121.095 120.500 -0.048 0.000 2.148 315 R HA -0.060 4.906 4.340 1.044 0.000 0.227 315 R C 1.499 177.735 176.300 -0.107 0.000 1.103 315 R CA 0.768 56.791 56.100 -0.128 0.000 0.983 315 R CB 0.111 30.410 30.300 -0.001 0.000 0.874 315 R HN 0.244 nan 8.270 nan 0.000 0.451 316 K N 0.177 120.516 120.400 -0.101 0.000 2.031 316 K HA 0.002 4.948 4.320 1.044 0.000 0.205 316 K C 2.085 178.661 176.600 -0.040 0.000 1.049 316 K CA 1.410 57.648 56.287 -0.082 0.000 0.939 316 K CB -0.788 31.678 32.500 -0.056 0.000 0.717 316 K HN 0.062 nan 8.250 nan 0.000 0.438 317 T N 2.585 117.059 114.554 -0.134 0.000 2.708 317 T HA -0.059 4.917 4.350 1.044 0.000 0.266 317 T C 2.055 176.774 174.700 0.031 0.000 1.037 317 T CA 1.126 63.193 62.100 -0.056 0.000 1.146 317 T CB -0.318 68.379 68.868 -0.284 0.000 0.865 317 T HN 0.055 nan 8.240 nan 0.000 0.435 318 L N 0.924 122.087 121.223 -0.099 0.000 2.191 318 L HA -0.030 4.936 4.340 1.044 0.000 0.212 318 L C 2.907 179.751 176.870 -0.044 0.000 1.103 318 L CA 0.813 55.582 54.840 -0.117 0.000 0.769 318 L CB -0.630 41.200 42.059 -0.381 0.000 0.908 318 L HN 0.238 nan 8.230 nan 0.000 0.438 319 A N -0.884 121.893 122.820 -0.072 0.000 2.070 319 A HA -0.193 4.753 4.320 1.044 0.000 0.220 319 A C 1.828 179.307 177.584 -0.174 0.000 1.159 319 A CA 1.145 53.107 52.037 -0.125 0.000 0.656 319 A CB -0.697 18.171 19.000 -0.220 0.000 0.800 319 A HN 0.452 nan 8.150 nan 0.000 0.453 320 Y N -0.919 119.356 120.300 -0.041 0.000 2.583 320 Y HA 0.259 5.435 4.550 1.044 0.000 0.293 320 Y C 1.973 177.852 175.900 -0.036 0.000 1.157 320 Y CA 0.618 58.700 58.100 -0.030 0.000 1.315 320 Y CB 0.043 38.487 38.460 -0.027 0.000 1.021 320 Y HN 0.460 nan 8.280 nan 0.000 0.536 321 G N 0.264 109.104 108.800 0.066 0.000 2.179 321 G HA2 -0.299 4.287 3.960 1.044 0.000 0.260 321 G HA3 -0.299 4.287 3.960 1.044 0.000 0.260 321 G C 0.319 175.180 174.900 -0.066 0.000 0.977 321 G CA 0.188 45.283 45.100 -0.008 0.000 0.641 321 G HN 0.382 nan 8.290 nan 0.000 0.533 322 V N -2.404 117.505 119.914 -0.008 0.000 3.214 322 V HA 0.780 5.526 4.120 1.044 0.000 0.306 322 V C 0.790 176.829 176.094 -0.091 0.000 1.078 322 V CA -1.581 60.705 62.300 -0.024 0.000 1.077 322 V CB 0.661 32.509 31.823 0.042 0.000 1.121 322 V HN 0.231 nan 8.190 nan 0.000 0.468 323 Y N 1.864 122.169 120.300 0.008 0.000 2.326 323 Y HA 0.723 5.899 4.550 1.043 0.000 0.324 323 Y C 0.609 176.519 175.900 0.017 0.000 1.291 323 Y CA -0.155 57.952 58.100 0.011 0.000 1.348 323 Y CB 1.249 39.701 38.460 -0.013 0.000 1.294 323 Y HN 0.803 nan 8.280 nan 0.000 0.525 324 I N -0.676 120.026 120.570 0.221 0.000 2.969 324 I HA 0.967 5.763 4.170 1.044 0.000 0.307 324 I C -1.401 174.840 176.117 0.207 0.000 1.149 324 I CA -1.291 60.108 61.300 0.164 0.000 1.008 324 I CB 2.384 40.475 38.000 0.152 0.000 1.232 324 I HN 0.532 nan 8.210 nan 0.000 0.435 325 A N 3.434 126.357 122.820 0.171 0.000 2.371 325 A HA 0.793 5.739 4.320 1.044 0.000 0.311 325 A C -1.595 176.123 177.584 0.224 0.000 1.068 325 A CA -0.329 51.833 52.037 0.208 0.000 0.744 325 A CB 1.032 20.113 19.000 0.135 0.000 1.239 325 A HN 0.579 nan 8.150 nan 0.000 0.435 326 F N 2.375 122.369 119.950 0.074 0.000 2.309 326 F HA 0.277 5.431 4.527 1.045 0.000 0.366 326 F C 0.218 176.052 175.800 0.058 0.000 1.104 326 F CA -0.722 57.296 58.000 0.029 0.000 1.179 326 F CB 1.329 40.385 39.000 0.092 0.000 1.437 326 F HN 0.666 nan 8.300 nan 0.000 0.528 327 D N -0.393 120.083 120.400 0.128 0.000 2.501 327 D HA 0.113 5.380 4.640 1.044 0.000 0.224 327 D C 0.885 177.236 176.300 0.085 0.000 1.202 327 D CA -0.047 54.035 54.000 0.136 0.000 0.829 327 D CB 0.042 40.904 40.800 0.102 0.000 1.023 327 D HN 0.339 nan 8.370 nan 0.000 0.499 328 R N 0.034 120.515 120.500 -0.032 0.000 2.613 328 R HA 0.234 5.200 4.340 1.044 0.000 0.361 328 R C -0.402 175.901 176.300 0.006 0.000 1.072 328 R CA -0.673 55.401 56.100 -0.045 0.000 1.089 328 R CB 0.078 30.238 30.300 -0.233 0.000 1.343 328 R HN 0.040 nan 8.270 nan 0.000 0.571 329 F N 1.102 121.139 119.950 0.144 0.000 2.635 329 F HA -0.070 5.083 4.527 1.044 0.000 0.379 329 F C 1.823 177.872 175.800 0.415 0.000 1.094 329 F CA 2.119 60.257 58.000 0.229 0.000 1.300 329 F CB 0.551 39.626 39.000 0.125 0.000 1.035 329 F HN 0.436 nan 8.300 nan 0.000 0.581 330 G N 3.116 112.218 108.800 0.503 0.000 2.258 330 G HA2 -0.290 4.296 3.960 1.044 0.000 0.233 330 G HA3 -0.290 4.296 3.960 1.044 0.000 0.233 330 G C 0.107 175.016 174.900 0.015 0.000 1.006 330 G CA -0.185 45.032 45.100 0.194 0.000 0.620 330 G HN 0.555 nan 8.290 nan 0.000 0.511 331 I N 2.207 122.704 120.570 -0.123 0.000 2.322 331 I HA 0.424 5.220 4.170 1.044 0.000 0.292 331 I C 0.316 176.313 176.117 -0.200 0.000 1.060 331 I CA 0.104 61.189 61.300 -0.359 0.000 1.309 331 I CB 0.876 38.546 38.000 -0.550 0.000 1.415 331 I HN 0.227 nan 8.210 nan 0.000 0.492 332 Q N 3.790 123.502 119.800 -0.146 0.000 2.456 332 Q HA 0.553 5.519 4.340 1.044 0.000 0.284 332 Q C 0.244 176.197 176.000 -0.078 0.000 1.061 332 Q CA -0.820 54.926 55.803 -0.095 0.000 0.799 332 Q CB 2.432 31.137 28.738 -0.056 0.000 1.445 332 Q HN 0.830 nan 8.270 nan 0.000 0.411 333 G N 0.914 109.659 108.800 -0.091 0.000 2.142 333 G HA2 -0.217 4.370 3.960 1.044 0.000 0.225 333 G HA3 -0.217 4.370 3.960 1.044 0.000 0.225 333 G C 0.070 174.915 174.900 -0.091 0.000 1.015 333 G CA 0.078 45.094 45.100 -0.140 0.000 0.716 333 G HN 0.420 nan 8.290 nan 0.000 0.508 334 M N 0.291 119.876 119.600 -0.025 0.000 2.568 334 M HA 0.406 5.513 4.480 1.044 0.000 0.226 334 M C 1.361 177.686 176.300 0.042 0.000 1.148 334 M CA 0.418 55.759 55.300 0.069 0.000 1.007 334 M CB -0.118 32.481 32.600 -0.002 0.000 1.651 334 M HN 1.443 nan 8.290 nan 0.000 0.488 335 V N -1.774 118.107 119.914 -0.054 0.000 5.931 335 V HA -0.008 4.738 4.120 1.044 0.000 0.317 335 V C 0.513 176.574 176.094 -0.054 0.000 0.562 335 V CA 0.279 62.537 62.300 -0.070 0.000 1.035 335 V CB -2.655 29.164 31.823 -0.007 0.000 1.148 335 V HN 1.023 nan 8.190 nan 0.000 0.523 336 G N 0.374 109.132 108.800 -0.070 0.000 2.213 336 G HA2 0.254 4.840 3.960 1.044 0.000 0.226 336 G HA3 0.254 4.840 3.960 1.044 0.000 0.226 336 G C 0.867 175.725 174.900 -0.070 0.000 0.992 336 G CA 0.582 45.644 45.100 -0.063 0.000 0.632 336 G HN 2.744 nan 8.290 nan 0.000 0.511 337 A N 1.781 124.556 122.820 -0.075 0.000 2.371 337 A HA 0.709 5.655 4.320 1.044 0.000 0.257 337 A C -0.887 176.641 177.584 -0.093 0.000 1.089 337 A CA -0.474 51.508 52.037 -0.091 0.000 0.794 337 A CB 0.130 19.071 19.000 -0.098 0.000 1.029 337 A HN 0.387 nan 8.150 nan 0.000 0.488 338 P HA 0.028 nan 4.420 nan 0.000 0.266 338 P C 0.103 177.355 177.300 -0.080 0.000 1.180 338 P CA 0.534 63.581 63.100 -0.088 0.000 0.765 338 P CB 0.132 31.767 31.700 -0.108 0.000 0.806 339 T N -1.855 112.671 114.554 -0.047 0.000 2.952 339 T HA 0.242 5.218 4.350 1.044 0.000 0.286 339 T C 0.899 175.605 174.700 0.010 0.000 1.024 339 T CA -0.672 61.416 62.100 -0.020 0.000 1.029 339 T CB 0.944 69.811 68.868 -0.003 0.000 1.094 339 T HN 0.190 nan 8.240 nan 0.000 0.515 340 D N 0.304 120.744 120.400 0.067 0.000 2.144 340 D HA -0.093 5.173 4.640 1.044 0.000 0.199 340 D C 1.845 178.239 176.300 0.157 0.000 0.984 340 D CA 1.224 55.320 54.000 0.161 0.000 0.834 340 D CB -0.015 40.972 40.800 0.311 0.000 0.955 340 D HN 0.738 nan 8.370 nan 0.000 0.465 341 E N 0.502 120.766 120.200 0.107 0.000 2.077 341 E HA -0.162 4.814 4.350 1.044 0.000 0.193 341 E C 1.932 178.578 176.600 0.076 0.000 0.989 341 E CA 0.783 57.236 56.400 0.088 0.000 0.800 341 E CB 0.066 29.802 29.700 0.059 0.000 0.746 341 E HN 0.446 nan 8.360 nan 0.000 0.452 342 E N 0.298 120.531 120.200 0.055 0.000 2.107 342 E HA -0.136 4.840 4.350 1.044 0.000 0.191 342 E C 2.157 178.803 176.600 0.077 0.000 0.982 342 E CA 0.444 56.872 56.400 0.047 0.000 0.809 342 E CB -0.076 29.634 29.700 0.016 0.000 0.756 342 E HN 0.184 nan 8.360 nan 0.000 0.459 343 R N 0.710 121.258 120.500 0.079 0.000 2.073 343 R HA -0.112 4.854 4.340 1.044 0.000 0.234 343 R C 2.507 178.959 176.300 0.254 0.000 1.134 343 R CA 1.246 57.428 56.100 0.136 0.000 0.952 343 R CB -0.441 29.805 30.300 -0.089 0.000 0.850 343 R HN 0.050 nan 8.270 nan 0.000 0.433 344 V N 1.889 121.938 119.914 0.226 0.000 2.295 344 V HA -0.276 4.470 4.120 1.044 0.000 0.246 344 V C 2.460 178.602 176.094 0.081 0.000 1.049 344 V CA 2.214 64.615 62.300 0.168 0.000 1.024 344 V CB -0.629 31.279 31.823 0.141 0.000 0.648 344 V HN 0.437 nan 8.190 nan 0.000 0.447 345 R N 0.450 120.995 120.500 0.075 0.000 2.152 345 R HA -0.124 4.842 4.340 1.044 0.000 0.232 345 R C 1.977 178.302 176.300 0.042 0.000 1.117 345 R CA 1.895 58.023 56.100 0.047 0.000 0.981 345 R CB -1.201 29.125 30.300 0.043 0.000 0.870 345 R HN 0.449 nan 8.270 nan 0.000 0.451 346 T N 1.620 116.220 114.554 0.076 0.000 2.812 346 T HA 0.003 4.979 4.350 1.044 0.000 0.264 346 T C 1.803 176.500 174.700 -0.005 0.000 1.042 346 T CA 0.907 63.045 62.100 0.064 0.000 1.140 346 T CB -0.138 68.812 68.868 0.136 0.000 0.870 346 T HN 0.131 nan 8.240 nan 0.000 0.445 347 L N 0.749 121.921 121.223 -0.085 0.000 1.994 347 L HA -0.069 4.897 4.340 1.044 0.000 0.208 347 L C 2.420 179.179 176.870 -0.184 0.000 1.071 347 L CA 1.540 56.133 54.840 -0.412 0.000 0.745 347 L CB -0.436 41.363 42.059 -0.433 0.000 0.892 347 L HN 0.295 nan 8.230 nan 0.000 0.431 348 L N -0.455 120.717 121.223 -0.085 0.000 2.081 348 L HA -0.252 4.715 4.340 1.044 0.000 0.212 348 L C 2.805 179.665 176.870 -0.017 0.000 1.080 348 L CA 1.279 56.095 54.840 -0.041 0.000 0.754 348 L CB -0.791 41.260 42.059 -0.014 0.000 0.893 348 L HN 0.338 nan 8.230 nan 0.000 0.433 349 A N 0.101 122.917 122.820 -0.007 0.000 1.902 349 A HA -0.146 4.800 4.320 1.044 0.000 0.217 349 A C 2.224 179.841 177.584 0.055 0.000 1.181 349 A CA 1.439 53.489 52.037 0.022 0.000 0.623 349 A CB -0.599 18.417 19.000 0.027 0.000 0.818 349 A HN 0.382 nan 8.150 nan 0.000 0.443 350 L N -0.810 120.440 121.223 0.045 0.000 2.156 350 L HA -0.072 4.895 4.340 1.044 0.000 0.208 350 L C 2.453 179.425 176.870 0.170 0.000 1.095 350 L CA 0.593 55.530 54.840 0.161 0.000 0.770 350 L CB -0.452 41.644 42.059 0.061 0.000 0.914 350 L HN 0.340 nan 8.230 nan 0.000 0.439 351 L N -0.557 120.690 121.223 0.040 0.000 2.072 351 L HA -0.140 4.826 4.340 1.044 0.000 0.205 351 L C 2.700 179.574 176.870 0.007 0.000 1.079 351 L CA 1.119 55.970 54.840 0.018 0.000 0.752 351 L CB -0.404 41.640 42.059 -0.025 0.000 0.906 351 L HN 0.161 nan 8.230 nan 0.000 0.436 352 R N -0.136 120.368 120.500 0.007 0.000 2.193 352 R HA -0.134 4.832 4.340 1.044 0.000 0.229 352 R C 1.265 177.554 176.300 -0.018 0.000 1.110 352 R CA 0.976 57.073 56.100 -0.004 0.000 0.988 352 R CB -0.166 30.136 30.300 0.003 0.000 0.871 352 R HN 0.276 nan 8.270 nan 0.000 0.458 353 D N -1.121 119.276 120.400 -0.005 0.000 2.349 353 D HA 0.075 5.341 4.640 1.044 0.000 0.215 353 D C 0.942 177.079 176.300 -0.272 0.000 1.016 353 D CA 0.883 54.836 54.000 -0.078 0.000 0.870 353 D CB 0.670 41.502 40.800 0.054 0.000 0.917 353 D HN 0.384 nan 8.370 nan 0.000 0.524 354 G N 0.267 108.954 108.800 -0.188 0.000 2.131 354 G HA2 -0.311 4.275 3.960 1.044 0.000 0.223 354 G HA3 -0.311 4.275 3.960 1.044 0.000 0.223 354 G C 0.325 175.074 174.900 -0.251 0.000 0.990 354 G CA -0.235 44.730 45.100 -0.225 0.000 0.671 354 G HN 0.329 nan 8.290 nan 0.000 0.521 355 Y N 1.201 121.493 120.300 -0.013 0.000 2.495 355 Y HA 0.207 5.384 4.550 1.045 0.000 0.293 355 Y C 2.271 178.165 175.900 -0.009 0.000 1.186 355 Y CA 0.490 58.583 58.100 -0.011 0.000 1.266 355 Y CB 0.072 38.533 38.460 0.001 0.000 1.101 355 Y HN 0.634 nan 8.280 nan 0.000 0.517 356 E N 0.710 120.967 120.200 0.095 0.000 2.160 356 E HA -0.241 4.735 4.350 1.044 0.000 0.195 356 E C 1.110 177.760 176.600 0.084 0.000 0.991 356 E CA 1.293 57.734 56.400 0.068 0.000 0.810 356 E CB -0.247 29.476 29.700 0.038 0.000 0.742 356 E HN 0.389 nan 8.360 nan 0.000 0.466 357 K N 0.063 120.511 120.400 0.079 0.000 2.555 357 K HA -0.018 4.928 4.320 1.044 0.000 0.193 357 K C 1.353 178.010 176.600 0.095 0.000 1.032 357 K CA 0.546 56.886 56.287 0.090 0.000 1.004 357 K CB 0.160 32.689 32.500 0.048 0.000 0.804 357 K HN 0.257 nan 8.250 nan 0.000 0.496 358 Q N -0.152 119.703 119.800 0.092 0.000 2.164 358 Q HA 0.259 5.225 4.340 1.044 0.000 0.226 358 Q C -0.406 175.718 176.000 0.207 0.000 0.813 358 Q CA -0.095 55.731 55.803 0.037 0.000 0.978 358 Q CB 1.019 29.744 28.738 -0.021 0.000 1.149 358 Q HN 0.166 nan 8.270 nan 0.000 0.489 359 I N 0.955 121.634 120.570 0.182 0.000 2.474 359 I HA 0.442 5.238 4.170 1.044 0.000 0.294 359 I C -0.528 175.627 176.117 0.065 0.000 1.005 359 I CA -0.568 60.815 61.300 0.137 0.000 1.113 359 I CB 1.747 39.777 38.000 0.050 0.000 1.289 359 I HN -0.049 nan 8.210 nan 0.000 0.436 360 M N 6.087 125.718 119.600 0.053 0.000 2.572 360 M HA 0.616 5.722 4.480 1.044 0.000 0.299 360 M C -1.373 174.896 176.300 -0.052 0.000 1.205 360 M CA -0.554 54.694 55.300 -0.086 0.000 0.876 360 M CB 2.929 35.486 32.600 -0.072 0.000 1.728 360 M HN 0.326 nan 8.290 nan 0.000 0.458 361 L N 0.025 121.109 121.223 -0.231 0.000 2.341 361 L HA 0.877 5.843 4.340 1.044 0.000 0.267 361 L C -0.343 176.503 176.870 -0.041 0.000 1.009 361 L CA -0.516 54.287 54.840 -0.061 0.000 0.819 361 L CB 2.150 44.100 42.059 -0.182 0.000 1.323 361 L HN 0.695 nan 8.230 nan 0.000 0.425 362 S N -1.799 113.948 115.700 0.079 0.000 2.703 362 S HA 0.421 5.517 4.470 1.044 0.000 0.273 362 S C -0.492 174.112 174.600 0.007 0.000 1.178 362 S CA -0.463 57.745 58.200 0.012 0.000 0.838 362 S CB 1.149 64.444 63.200 0.158 0.000 1.178 362 S HN 0.782 nan 8.310 nan 0.000 0.494 363 H N 0.442 119.676 119.070 0.273 0.000 2.788 363 H HA 0.385 5.564 4.556 1.038 0.000 0.262 363 H C -0.105 175.457 175.328 0.389 0.000 0.968 363 H CA 0.487 56.743 56.048 0.348 0.000 1.218 363 H CB 0.258 30.209 29.762 0.316 0.000 1.443 363 H HN 0.590 nan 8.280 nan 0.000 0.478 364 D N 1.435 122.083 120.400 0.413 0.000 2.835 364 D HA -0.147 5.119 4.640 1.044 0.000 0.230 364 D C -0.325 176.312 176.300 0.561 0.000 1.130 364 D CA 0.950 55.190 54.000 0.399 0.000 0.738 364 D CB -1.416 39.498 40.800 0.190 0.000 1.090 364 D HN 0.534 nan 8.370 nan 0.000 0.433 365 T N -2.966 111.731 114.554 0.238 0.000 2.900 365 T HA 0.455 5.431 4.350 1.044 0.000 0.307 365 T C 0.604 175.129 174.700 -0.292 0.000 1.065 365 T CA -0.592 61.283 62.100 -0.375 0.000 1.105 365 T CB 1.944 70.493 68.868 -0.532 0.000 0.979 365 T HN 0.099 nan 8.240 nan 0.000 0.544 366 V N 3.541 123.071 119.914 -0.640 0.000 2.325 366 V HA 0.273 5.019 4.120 1.044 0.000 0.280 366 V C 0.825 176.581 176.094 -0.564 0.000 1.016 366 V CA -0.893 61.033 62.300 -0.623 0.000 0.818 366 V CB 0.897 32.035 31.823 -1.141 0.000 1.019 366 V HN 0.907 nan 8.190 nan 0.000 0.434 367 N N 2.684 121.175 118.700 -0.349 0.000 2.300 367 N HA 0.019 5.385 4.740 1.044 0.000 0.179 367 N C 0.201 175.652 175.510 -0.099 0.000 1.016 367 N CA 0.897 53.828 53.050 -0.199 0.000 0.876 367 N CB 0.977 39.399 38.487 -0.109 0.000 0.979 367 N HN 0.427 nan 8.380 nan 0.000 0.432 368 V N 1.267 121.109 119.914 -0.120 0.000 2.482 368 V HA 0.235 4.981 4.120 1.044 0.000 0.295 368 V C -1.182 174.844 176.094 -0.114 0.000 1.026 368 V CA -0.815 61.467 62.300 -0.031 0.000 0.856 368 V CB 1.472 33.324 31.823 0.050 0.000 1.001 368 V HN 0.121 nan 8.190 nan 0.000 0.424 369 W N 5.462 126.766 121.300 0.008 0.000 2.311 369 W HA 0.555 5.378 4.660 0.272 0.000 0.310 369 W C 0.121 176.628 176.519 -0.020 0.000 1.274 369 W CA -0.235 57.135 57.345 0.041 0.000 1.215 369 W CB 0.852 30.397 29.460 0.141 0.000 1.227 369 W HN 0.379 nan 8.180 nan 0.000 0.523 370 L N 4.389 125.639 121.223 0.045 0.000 2.395 370 L HA 0.728 5.694 4.340 1.044 0.000 0.269 370 L C 1.109 178.014 176.870 0.058 0.000 1.133 370 L CA 0.072 54.801 54.840 -0.185 0.000 0.812 370 L CB 0.363 41.853 42.059 -0.948 0.000 1.125 370 L HN 0.760 nan 8.230 nan 0.000 0.452 371 G N 1.848 110.748 108.800 0.168 0.000 2.512 371 G HA2 -0.195 4.391 3.960 1.044 0.000 0.210 371 G HA3 -0.195 4.391 3.960 1.044 0.000 0.210 371 G C -0.683 174.357 174.900 0.232 0.000 1.295 371 G CA -0.610 44.658 45.100 0.279 0.000 0.934 371 G HN 0.691 nan 8.290 nan 0.000 0.554 372 R N 1.739 122.370 120.500 0.218 0.000 2.347 372 R HA 0.450 5.417 4.340 1.044 0.000 0.304 372 R C -1.496 174.932 176.300 0.214 0.000 1.072 372 R CA -0.858 55.348 56.100 0.177 0.000 0.980 372 R CB 0.428 30.812 30.300 0.140 0.000 0.986 372 R HN 0.525 nan 8.270 nan 0.000 0.448 373 P HA 0.017 nan 4.420 nan 0.000 0.268 373 P C -1.058 176.292 177.300 0.083 0.000 1.208 373 P CA 0.248 63.369 63.100 0.035 0.000 0.777 373 P CB 0.385 32.076 31.700 -0.016 0.000 0.875 374 F N -1.613 118.301 119.950 -0.059 0.000 2.980 374 F HA 0.846 5.984 4.527 1.017 0.000 0.335 374 F C -0.877 174.881 175.800 -0.070 0.000 1.210 374 F CA -1.003 56.949 58.000 -0.081 0.000 0.986 374 F CB 0.813 39.727 39.000 -0.143 0.000 1.469 374 F HN 0.184 nan 8.300 nan 0.000 0.519 375 T N 2.554 117.226 114.554 0.198 0.000 3.295 375 T HA 0.424 5.400 4.350 1.044 0.000 0.331 375 T C -1.200 173.619 174.700 0.199 0.000 1.142 375 T CA -0.590 61.566 62.100 0.094 0.000 1.078 375 T CB 1.520 70.410 68.868 0.038 0.000 1.150 375 T HN 0.521 nan 8.240 nan 0.000 0.465 376 L N 4.327 125.666 121.223 0.194 0.000 2.464 376 L HA 0.426 5.392 4.340 1.044 0.000 0.264 376 L C -1.544 175.389 176.870 0.104 0.000 1.199 376 L CA -1.780 53.137 54.840 0.128 0.000 0.818 376 L CB -0.458 41.697 42.059 0.160 0.000 1.102 376 L HN 0.461 nan 8.230 nan 0.000 0.473 377 P HA 0.129 nan 4.420 nan 0.000 0.278 377 P C 0.368 177.779 177.300 0.186 0.000 1.238 377 P CA -0.500 62.677 63.100 0.128 0.000 0.794 377 P CB 0.664 32.440 31.700 0.127 0.000 0.955 378 E N 2.993 123.270 120.200 0.128 0.000 2.200 378 E HA -0.248 4.728 4.350 1.044 0.000 0.211 378 E C -0.983 175.680 176.600 0.106 0.000 1.048 378 E CA 1.511 57.973 56.400 0.103 0.000 0.851 378 E CB -2.430 27.312 29.700 0.070 0.000 0.747 378 E HN 0.400 nan 8.360 nan 0.000 0.462 379 P HA -0.140 nan 4.420 nan 0.000 0.212 379 P C 1.243 178.528 177.300 -0.025 0.000 1.180 379 P CA 1.336 64.442 63.100 0.010 0.000 0.902 379 P CB -0.245 31.420 31.700 -0.058 0.000 0.778 380 F N 0.763 120.717 119.950 0.008 0.000 2.234 380 F HA -0.016 5.142 4.527 1.050 0.000 0.299 380 F C 2.784 178.601 175.800 0.028 0.000 1.087 380 F CA 0.890 58.894 58.000 0.006 0.000 1.340 380 F CB -1.902 37.099 39.000 0.002 0.000 1.031 380 F HN -0.039 nan 8.300 nan 0.000 0.500 381 A N 0.311 123.282 122.820 0.252 0.000 1.870 381 A HA -0.273 4.673 4.320 1.044 0.000 0.219 381 A C 2.344 180.003 177.584 0.125 0.000 1.224 381 A CA 2.159 54.300 52.037 0.172 0.000 0.650 381 A CB -0.925 18.158 19.000 0.137 0.000 0.836 381 A HN 0.293 nan 8.150 nan 0.000 0.454 382 E N -0.742 119.509 120.200 0.086 0.000 2.033 382 E HA -0.206 4.770 4.350 1.044 0.000 0.199 382 E C 2.194 178.822 176.600 0.046 0.000 1.011 382 E CA 1.485 57.919 56.400 0.057 0.000 0.815 382 E CB -0.433 29.286 29.700 0.031 0.000 0.755 382 E HN 0.584 nan 8.360 nan 0.000 0.451 383 M N -0.374 119.239 119.600 0.022 0.000 2.143 383 M HA -0.178 4.928 4.480 1.044 0.000 0.258 383 M C 1.763 178.075 176.300 0.020 0.000 1.071 383 M CA 1.146 56.446 55.300 0.001 0.000 1.088 383 M CB -0.384 32.189 32.600 -0.045 0.000 1.360 383 M HN 0.100 nan 8.290 nan 0.000 0.404 384 M N 0.037 119.678 119.600 0.068 0.000 2.505 384 M HA 0.007 5.113 4.480 1.044 0.000 0.230 384 M C 1.587 177.982 176.300 0.159 0.000 1.153 384 M CA 0.467 55.830 55.300 0.106 0.000 0.997 384 M CB -0.717 31.982 32.600 0.164 0.000 1.606 384 M HN 0.293 nan 8.290 nan 0.000 0.481 385 K N -0.114 120.347 120.400 0.102 0.000 2.283 385 K HA -0.067 4.880 4.320 1.044 0.000 0.202 385 K C 0.753 177.398 176.600 0.075 0.000 1.048 385 K CA 1.069 57.422 56.287 0.110 0.000 0.948 385 K CB -0.116 32.436 32.500 0.087 0.000 0.742 385 K HN 0.203 nan 8.250 nan 0.000 0.458 386 N N 0.269 118.927 118.700 -0.069 0.000 2.313 386 N HA -0.032 5.334 4.740 1.044 0.000 0.207 386 N C -1.107 174.120 175.510 -0.471 0.000 1.141 386 N CA 0.084 52.896 53.050 -0.397 0.000 0.830 386 N CB 0.075 38.124 38.487 -0.729 0.000 1.008 386 N HN 0.318 nan 8.380 nan 0.000 0.481 387 W N 3.549 124.683 121.300 -0.275 0.000 1.912 387 W HA 0.135 5.347 4.660 0.921 0.000 0.399 387 W C -0.273 176.211 176.519 -0.059 0.000 0.800 387 W CA -0.532 56.730 57.345 -0.139 0.000 1.593 387 W CB -0.849 28.617 29.460 0.010 0.000 1.769 387 W HN 0.212 nan 8.180 nan 0.000 0.281 388 H N -0.508 118.493 119.070 -0.115 0.000 2.990 388 H HA 0.368 5.549 4.556 1.042 0.000 0.343 388 H C -0.095 174.979 175.328 -0.423 0.000 1.270 388 H CA -1.176 54.710 56.048 -0.271 0.000 1.118 388 H CB 0.501 30.188 29.762 -0.125 0.000 1.861 388 H HN -0.232 nan 8.280 nan 0.000 0.544 389 V N 0.364 120.211 119.914 -0.111 0.000 3.186 389 V HA -0.109 4.637 4.120 1.044 0.000 0.270 389 V C 0.925 177.031 176.094 0.019 0.000 1.149 389 V CA 2.182 64.349 62.300 -0.222 0.000 1.160 389 V CB -0.830 30.967 31.823 -0.043 0.000 0.758 389 V HN 0.796 nan 8.190 nan 0.000 0.516 390 E N -1.555 118.835 120.200 0.317 0.000 2.511 390 E HA -0.008 4.968 4.350 1.044 0.000 0.209 390 E C 1.772 178.517 176.600 0.241 0.000 0.986 390 E CA -0.020 56.535 56.400 0.259 0.000 0.974 390 E CB 0.067 29.868 29.700 0.169 0.000 1.030 390 E HN 0.623 nan 8.360 nan 0.000 0.490 391 H N 1.784 120.874 119.070 0.034 0.000 2.357 391 H HA -0.139 5.044 4.556 1.045 0.000 0.296 391 H C 1.843 177.141 175.328 -0.050 0.000 1.108 391 H CA 1.625 57.626 56.048 -0.078 0.000 1.273 391 H CB -0.161 29.451 29.762 -0.250 0.000 1.367 391 H HN 0.113 nan 8.280 nan 0.000 0.498 392 L N -1.126 119.989 121.223 -0.181 0.000 2.046 392 L HA -0.167 4.799 4.340 1.044 0.000 0.208 392 L C 2.106 178.532 176.870 -0.740 0.000 1.077 392 L CA 1.235 55.646 54.840 -0.715 0.000 0.747 392 L CB -0.347 41.108 42.059 -1.007 0.000 0.896 392 L HN 0.240 nan 8.230 nan 0.000 0.432 393 F N -1.502 118.340 119.950 -0.181 0.000 2.149 393 F HA -0.107 5.046 4.527 1.043 0.000 0.294 393 F C 2.324 178.047 175.800 -0.128 0.000 1.095 393 F CA 0.736 58.602 58.000 -0.222 0.000 1.276 393 F CB -1.146 37.597 39.000 -0.429 0.000 1.023 393 F HN -0.258 nan 8.300 nan 0.000 0.480 394 V N 0.246 120.182 119.914 0.036 0.000 2.488 394 V HA -0.159 4.587 4.120 1.044 0.000 0.246 394 V C 1.726 177.844 176.094 0.039 0.000 1.046 394 V CA 1.759 64.114 62.300 0.092 0.000 1.053 394 V CB -0.477 31.444 31.823 0.163 0.000 0.679 394 V HN 0.358 nan 8.190 nan 0.000 0.458 395 N N -0.751 117.920 118.700 -0.049 0.000 2.684 395 N HA 0.149 5.515 4.740 1.044 0.000 0.220 395 N C 1.740 177.143 175.510 -0.178 0.000 1.037 395 N CA 0.451 53.459 53.050 -0.069 0.000 0.975 395 N CB 0.111 38.612 38.487 0.023 0.000 1.426 395 N HN 0.195 nan 8.380 nan 0.000 0.450 396 I N 2.382 122.719 120.570 -0.388 0.000 2.142 396 I HA -0.110 4.686 4.170 1.044 0.000 0.240 396 I C 2.372 178.323 176.117 -0.277 0.000 1.078 396 I CA 0.955 62.013 61.300 -0.404 0.000 1.343 396 I CB -0.995 36.536 38.000 -0.782 0.000 1.046 396 I HN 0.045 nan 8.210 nan 0.000 0.405 397 I N 0.842 121.256 120.570 -0.259 0.000 2.286 397 I HA -0.199 4.597 4.170 1.044 0.000 0.248 397 I C -0.331 175.739 176.117 -0.079 0.000 1.115 397 I CA 1.483 62.696 61.300 -0.145 0.000 1.392 397 I CB -1.588 36.341 38.000 -0.119 0.000 1.065 397 I HN 0.145 nan 8.210 nan 0.000 0.418 398 P HA -0.160 nan 4.420 nan 0.000 0.216 398 P C 1.531 178.815 177.300 -0.026 0.000 1.153 398 P CA 1.752 64.838 63.100 -0.025 0.000 0.848 398 P CB 0.004 31.700 31.700 -0.007 0.000 0.787 399 A N -0.769 122.027 122.820 -0.040 0.000 1.933 399 A HA -0.162 4.784 4.320 1.044 0.000 0.218 399 A C 2.194 179.762 177.584 -0.026 0.000 1.175 399 A CA 1.368 53.391 52.037 -0.024 0.000 0.628 399 A CB -1.610 17.378 19.000 -0.020 0.000 0.814 399 A HN 0.107 nan 8.150 nan 0.000 0.444 400 L N -0.883 120.311 121.223 -0.048 0.000 2.027 400 L HA -0.182 4.784 4.340 1.044 0.000 0.206 400 L C 2.588 179.445 176.870 -0.021 0.000 1.074 400 L CA 1.681 56.497 54.840 -0.039 0.000 0.745 400 L CB -0.488 41.537 42.059 -0.058 0.000 0.898 400 L HN 0.368 nan 8.230 nan 0.000 0.433 401 K N 0.042 120.431 120.400 -0.018 0.000 2.057 401 K HA -0.138 4.808 4.320 1.044 0.000 0.207 401 K C 1.681 178.279 176.600 -0.003 0.000 1.049 401 K CA 1.294 57.577 56.287 -0.007 0.000 0.931 401 K CB -0.228 32.270 32.500 -0.004 0.000 0.714 401 K HN 0.282 nan 8.250 nan 0.000 0.440 402 N N 1.196 119.894 118.700 -0.003 0.000 2.573 402 N HA -0.107 5.259 4.740 1.044 0.000 0.187 402 N C 0.742 176.253 175.510 0.002 0.000 1.107 402 N CA 0.830 53.881 53.050 0.002 0.000 0.918 402 N CB 0.146 38.636 38.487 0.004 0.000 0.966 402 N HN 0.275 nan 8.380 nan 0.000 0.448 403 E N -0.784 119.415 120.200 -0.001 0.000 2.501 403 E HA 0.177 5.153 4.350 1.044 0.000 0.201 403 E C 0.704 177.303 176.600 -0.001 0.000 1.016 403 E CA -0.053 56.347 56.400 -0.000 0.000 0.920 403 E CB 0.532 30.231 29.700 -0.002 0.000 1.023 403 E HN 0.350 nan 8.360 nan 0.000 0.474 404 G N 1.527 110.326 108.800 -0.001 0.000 2.179 404 G HA2 -0.203 4.383 3.960 1.044 0.000 0.220 404 G HA3 -0.203 4.383 3.960 1.044 0.000 0.220 404 G C 0.306 175.206 174.900 -0.001 0.000 0.990 404 G CA -0.357 44.743 45.100 -0.000 0.000 0.646 404 G HN 0.160 nan 8.290 nan 0.000 0.517 405 I N 2.207 122.776 120.570 -0.002 0.000 2.598 405 I HA 0.247 5.043 4.170 1.044 0.000 0.284 405 I C 1.019 177.140 176.117 0.007 0.000 1.140 405 I CA -0.280 61.020 61.300 0.000 0.000 1.420 405 I CB 0.277 38.274 38.000 -0.005 0.000 1.387 405 I HN 0.079 nan 8.210 nan 0.000 0.553 406 R N 4.868 125.374 120.500 0.011 0.000 2.531 406 R HA 0.108 5.074 4.340 1.044 0.000 0.273 406 R C 0.871 177.186 176.300 0.025 0.000 1.070 406 R CA -0.564 55.544 56.100 0.015 0.000 1.112 406 R CB 0.573 30.881 30.300 0.013 0.000 1.049 406 R HN 0.470 nan 8.270 nan 0.000 0.508 407 D N 1.995 122.409 120.400 0.024 0.000 2.190 407 D HA -0.169 5.097 4.640 1.044 0.000 0.200 407 D C 1.216 177.543 176.300 0.045 0.000 0.992 407 D CA 1.575 55.594 54.000 0.032 0.000 0.854 407 D CB 0.325 41.139 40.800 0.022 0.000 0.936 407 D HN 0.500 nan 8.370 nan 0.000 0.462 408 E N 0.182 120.405 120.200 0.038 0.000 2.153 408 E HA -0.095 4.881 4.350 1.044 0.000 0.194 408 E C 2.276 178.909 176.600 0.056 0.000 0.988 408 E CA 0.260 56.686 56.400 0.043 0.000 0.811 408 E CB -0.188 29.531 29.700 0.031 0.000 0.746 408 E HN 0.116 nan 8.360 nan 0.000 0.466 409 V N 0.747 120.691 119.914 0.051 0.000 2.379 409 V HA -0.188 4.558 4.120 1.044 0.000 0.245 409 V C 2.110 178.258 176.094 0.090 0.000 1.044 409 V CA 1.294 63.627 62.300 0.054 0.000 1.036 409 V CB -0.384 31.458 31.823 0.033 0.000 0.664 409 V HN 0.255 nan 8.190 nan 0.000 0.453 410 L N -0.326 120.966 121.223 0.115 0.000 2.046 410 L HA -0.189 4.778 4.340 1.044 0.000 0.208 410 L C 2.492 179.536 176.870 0.291 0.000 1.077 410 L CA 1.714 56.687 54.840 0.220 0.000 0.747 410 L CB -0.647 41.509 42.059 0.163 0.000 0.896 410 L HN 0.367 nan 8.230 nan 0.000 0.432 411 E N -0.417 119.889 120.200 0.177 0.000 2.204 411 E HA -0.255 4.721 4.350 1.044 0.000 0.194 411 E C 2.090 178.786 176.600 0.160 0.000 0.989 411 E CA 0.680 57.182 56.400 0.169 0.000 0.824 411 E CB 0.034 29.794 29.700 0.100 0.000 0.756 411 E HN 0.316 nan 8.360 nan 0.000 0.477 412 Q N 0.573 120.448 119.800 0.125 0.000 2.079 412 Q HA -0.090 4.876 4.340 1.044 0.000 0.200 412 Q C 1.901 177.960 176.000 0.099 0.000 0.974 412 Q CA 1.531 57.395 55.803 0.101 0.000 0.840 412 Q CB 0.045 28.829 28.738 0.078 0.000 0.898 412 Q HN 0.264 nan 8.270 nan 0.000 0.430 413 M N -1.309 118.343 119.600 0.087 0.000 2.099 413 M HA -0.058 5.048 4.480 1.044 0.000 0.262 413 M C 1.363 177.592 176.300 -0.119 0.000 1.067 413 M CA 1.390 56.665 55.300 -0.041 0.000 1.124 413 M CB -0.206 32.298 32.600 -0.159 0.000 1.353 413 M HN 0.179 nan 8.290 nan 0.000 0.410 414 F N -0.407 119.584 119.950 0.069 0.000 2.664 414 F HA 0.102 5.254 4.527 1.041 0.000 0.296 414 F C 1.910 177.759 175.800 0.082 0.000 1.125 414 F CA 0.677 58.729 58.000 0.087 0.000 1.444 414 F CB 0.049 39.116 39.000 0.112 0.000 1.114 414 F HN 0.036 nan 8.300 nan 0.000 0.576 415 I N -2.195 118.516 120.570 0.235 0.000 3.739 415 I HA 0.166 4.962 4.170 1.044 0.000 0.272 415 I C 2.517 178.705 176.117 0.117 0.000 1.167 415 I CA 0.770 62.167 61.300 0.161 0.000 1.386 415 I CB -0.913 37.169 38.000 0.137 0.000 1.490 415 I HN -0.037 nan 8.210 nan 0.000 0.452 416 G N 1.353 110.219 108.800 0.109 0.000 2.408 416 G HA2 -0.179 4.408 3.960 1.044 0.000 0.217 416 G HA3 -0.179 4.408 3.960 1.044 0.000 0.217 416 G C 1.296 176.253 174.900 0.096 0.000 1.150 416 G CA 0.677 45.834 45.100 0.096 0.000 0.776 416 G HN 0.219 nan 8.290 nan 0.000 0.542 417 N N 1.259 120.013 118.700 0.090 0.000 2.135 417 N HA -0.013 5.353 4.740 1.044 0.000 0.186 417 N C -0.445 175.017 175.510 -0.079 0.000 1.027 417 N CA 0.917 54.010 53.050 0.073 0.000 0.849 417 N CB -1.200 37.348 38.487 0.103 0.000 1.002 417 N HN 0.211 nan 8.380 nan 0.000 0.425 418 P HA -0.046 nan 4.420 nan 0.000 0.215 418 P C 1.183 178.557 177.300 0.124 0.000 1.157 418 P CA 1.652 64.769 63.100 0.030 0.000 0.863 418 P CB -0.055 31.730 31.700 0.141 0.000 0.787 419 A N 0.192 123.084 122.820 0.121 0.000 1.873 419 A HA -0.231 4.715 4.320 1.044 0.000 0.218 419 A C 2.360 180.007 177.584 0.105 0.000 1.193 419 A CA 2.637 54.750 52.037 0.126 0.000 0.629 419 A CB -1.742 17.315 19.000 0.095 0.000 0.826 419 A HN 0.204 nan 8.150 nan 0.000 0.447 420 A N -0.772 122.094 122.820 0.076 0.000 1.902 420 A HA -0.009 4.937 4.320 1.044 0.000 0.217 420 A C 2.173 179.780 177.584 0.037 0.000 1.181 420 A CA 1.738 53.827 52.037 0.088 0.000 0.623 420 A CB -0.641 18.453 19.000 0.155 0.000 0.818 420 A HN 0.823 nan 8.150 nan 0.000 0.443 421 L N -1.633 119.507 121.223 -0.138 0.000 2.017 421 L HA -0.046 4.920 4.340 1.044 0.000 0.208 421 L C 1.699 178.361 176.870 -0.346 0.000 1.073 421 L CA 1.935 56.547 54.840 -0.381 0.000 0.745 421 L CB -0.566 40.989 42.059 -0.841 0.000 0.894 421 L HN 0.295 nan 8.230 nan 0.000 0.432 422 F N -0.364 119.554 119.950 -0.054 0.000 2.769 422 F HA 0.149 5.301 4.527 1.041 0.000 0.304 422 F C 1.488 177.286 175.800 -0.004 0.000 1.158 422 F CA 0.367 58.350 58.000 -0.028 0.000 1.398 422 F CB -0.683 38.299 39.000 -0.031 0.000 1.094 422 F HN 0.342 nan 8.300 nan 0.000 0.553 423 S N -0.914 114.860 115.700 0.123 0.000 4.199 423 S HA 0.949 6.045 4.470 1.044 0.000 0.257 423 S C -0.199 174.441 174.600 0.067 0.000 1.079 423 S CA -0.084 58.175 58.200 0.097 0.000 1.498 423 S CB 1.414 64.668 63.200 0.090 0.000 1.260 423 S HN 0.458 nan 8.310 nan 0.000 0.749 424 A N 0.000 122.857 122.820 0.061 0.000 2.254 424 A HA 0.000 4.946 4.320 1.044 0.000 0.244 424 A CA 0.000 52.069 52.037 0.053 0.000 0.836 424 A CB 0.000 19.029 19.000 0.048 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486