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 1fgx_1_A DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLIEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KCRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.865 176.870 -0.008 0.000 1.165 131 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 131 L CB 0.000 42.051 42.059 -0.012 0.000 0.961 132 T N -0.372 114.178 114.554 -0.005 0.000 2.899 132 T HA 0.779 5.124 4.350 -0.009 0.000 0.284 132 T C 0.559 175.256 174.700 -0.006 0.000 1.004 132 T CA -0.232 61.865 62.100 -0.004 0.000 1.043 132 T CB 2.067 70.934 68.868 0.000 0.000 1.013 132 T HN 0.537 nan 8.240 nan 0.000 0.518 133 A N 0.945 123.759 122.820 -0.009 0.000 2.386 133 A HA 0.463 4.777 4.320 -0.009 0.000 0.248 133 A C 0.734 178.312 177.584 -0.010 0.000 1.082 133 A CA -0.794 51.233 52.037 -0.017 0.000 0.789 133 A CB -0.428 18.560 19.000 -0.021 0.000 1.025 133 A HN 1.070 nan 8.150 nan 0.000 0.490 134 c N 3.642 122.233 118.600 -0.015 0.000 2.644 134 c HA 0.411 4.976 4.570 -0.009 0.000 0.417 134 c C -0.992 173.104 174.090 0.010 0.000 1.304 134 c CA -0.612 55.721 56.329 0.006 0.000 2.035 134 c CB -0.398 42.123 42.510 0.018 0.000 2.673 134 c HN 0.841 nan 8.230 nan 0.000 0.602 135 P HA -0.049 nan 4.420 nan 0.000 0.273 135 P C 0.741 178.068 177.300 0.045 0.000 1.248 135 P CA 0.357 63.477 63.100 0.033 0.000 0.817 135 P CB 0.625 32.348 31.700 0.038 0.000 0.995 136 E N 0.244 120.474 120.200 0.051 0.000 1.998 136 E HA -0.132 4.213 4.350 -0.009 0.000 0.196 136 E C 0.844 177.495 176.600 0.085 0.000 1.003 136 E CA 1.372 57.811 56.400 0.065 0.000 0.829 136 E CB -0.429 29.308 29.700 0.061 0.000 0.777 136 E HN 0.697 nan 8.360 nan 0.000 0.460 137 E N 0.071 120.322 120.200 0.085 0.000 2.214 137 E HA 0.403 4.748 4.350 -0.009 0.000 0.274 137 E C -0.534 176.109 176.600 0.071 0.000 0.977 137 E CA -0.497 55.961 56.400 0.096 0.000 0.827 137 E CB 1.676 31.453 29.700 0.128 0.000 1.130 137 E HN -0.145 nan 8.360 nan 0.000 0.394 138 S N 1.963 117.696 115.700 0.055 0.000 2.564 138 S HA 0.134 4.598 4.470 -0.009 0.000 0.278 138 S C -1.380 173.231 174.600 0.019 0.000 1.333 138 S CA -1.404 56.817 58.200 0.036 0.000 1.048 138 S CB 0.653 63.867 63.200 0.024 0.000 0.900 138 S HN 0.584 nan 8.310 nan 0.000 0.505 139 P HA 0.036 nan 4.420 nan 0.000 0.231 139 P C 1.064 178.363 177.300 -0.002 0.000 1.168 139 P CA 0.631 63.741 63.100 0.016 0.000 0.779 139 P CB 0.020 31.732 31.700 0.021 0.000 0.844 140 L N -1.389 119.827 121.223 -0.012 0.000 2.478 140 L HA 0.019 4.354 4.340 -0.009 0.000 0.223 140 L C 0.805 177.638 176.870 -0.062 0.000 1.140 140 L CA -0.167 54.656 54.840 -0.028 0.000 0.842 140 L CB -0.824 41.221 42.059 -0.023 0.000 0.953 140 L HN -0.054 nan 8.230 nan 0.000 0.452 141 L N 0.101 121.268 121.223 -0.095 0.000 2.559 141 L HA -0.091 4.244 4.340 -0.009 0.000 0.282 141 L C 1.148 177.941 176.870 -0.129 0.000 1.232 141 L CA 0.744 55.473 54.840 -0.184 0.000 0.885 141 L CB 0.676 42.512 42.059 -0.372 0.000 1.131 141 L HN -0.155 nan 8.230 nan 0.000 0.498 142 V N 1.716 121.553 119.914 -0.128 0.000 3.621 142 V HA 0.409 4.524 4.120 -0.009 0.000 0.263 142 V C 1.282 177.365 176.094 -0.018 0.000 1.272 142 V CA 0.852 63.116 62.300 -0.059 0.000 1.080 142 V CB -0.254 31.534 31.823 -0.057 0.000 0.816 142 V HN 1.156 nan 8.190 nan 0.000 0.451 143 G N 0.819 109.599 108.800 -0.033 0.000 2.498 143 G HA2 -0.181 3.774 3.960 -0.009 0.000 0.251 143 G HA3 -0.181 3.774 3.960 -0.009 0.000 0.251 143 G C -2.637 172.297 174.900 0.058 0.000 1.170 143 G CA -0.375 44.802 45.100 0.128 0.000 0.944 143 G HN 0.321 nan 8.290 nan 0.000 0.567 144 P HA 0.418 nan 4.420 nan 0.000 0.266 144 P C 0.076 177.373 177.300 -0.005 0.000 1.195 144 P CA 0.749 63.856 63.100 0.011 0.000 0.768 144 P CB 0.385 32.084 31.700 -0.002 0.000 0.838 145 M N 1.705 121.295 119.600 -0.017 0.000 2.619 145 M HA 0.425 4.900 4.480 -0.009 0.000 0.297 145 M C -0.734 175.551 176.300 -0.024 0.000 1.229 145 M CA -1.124 54.166 55.300 -0.017 0.000 0.860 145 M CB 1.922 34.511 32.600 -0.019 0.000 1.741 145 M HN 0.075 nan 8.290 nan 0.000 0.462 146 L N 2.890 124.110 121.223 -0.005 0.000 2.276 146 L HA 0.546 4.881 4.340 -0.009 0.000 0.286 146 L C -1.388 175.460 176.870 -0.037 0.000 1.061 146 L CA -0.079 54.750 54.840 -0.017 0.000 0.807 146 L CB 0.468 42.531 42.059 0.006 0.000 1.177 146 L HN 0.455 nan 8.230 nan 0.000 0.429 147 I N 5.562 126.033 120.570 -0.166 0.000 2.439 147 I HA 0.444 4.609 4.170 -0.009 0.000 0.285 147 I C -0.494 175.296 176.117 -0.546 0.000 1.021 147 I CA -0.316 60.723 61.300 -0.435 0.000 1.091 147 I CB 1.280 38.944 38.000 -0.561 0.000 1.242 147 I HN 0.767 nan 8.210 nan 0.000 0.439 148 E N 5.013 124.845 120.200 -0.614 0.000 2.412 148 E HA 0.575 4.920 4.350 -0.009 0.000 0.279 148 E C -1.661 174.432 176.600 -0.846 0.000 0.984 148 E CA -0.733 55.230 56.400 -0.728 0.000 0.788 148 E CB 1.910 31.462 29.700 -0.247 0.000 1.277 148 E HN 0.235 nan 8.360 nan 0.000 0.455 149 F N 1.376 121.277 119.950 -0.083 0.000 2.627 149 F HA 0.396 4.918 4.527 -0.008 0.000 0.329 149 F C 0.670 176.434 175.800 -0.061 0.000 1.378 149 F CA -0.708 57.161 58.000 -0.219 0.000 1.134 149 F CB 0.052 38.614 39.000 -0.728 0.000 1.229 149 F HN 0.319 nan 8.300 nan 0.000 0.537 150 N N 1.329 120.088 118.700 0.098 0.000 2.368 150 N HA 0.078 4.812 4.740 -0.009 0.000 0.178 150 N C 0.958 176.535 175.510 0.113 0.000 1.021 150 N CA 0.514 53.615 53.050 0.085 0.000 0.875 150 N CB 0.371 38.881 38.487 0.038 0.000 1.020 150 N HN 0.477 nan 8.380 nan 0.000 0.433 151 I N 1.229 121.863 120.570 0.107 0.000 2.471 151 I HA 0.285 4.450 4.170 -0.009 0.000 0.294 151 I C -2.504 173.652 176.117 0.064 0.000 1.123 151 I CA -1.566 59.764 61.300 0.051 0.000 1.336 151 I CB 0.040 38.027 38.000 -0.022 0.000 1.430 151 I HN -0.232 nan 8.210 nan 0.000 0.533 152 P HA 0.191 nan 4.420 nan 0.000 0.270 152 P C -0.407 176.731 177.300 -0.270 0.000 1.223 152 P CA -0.343 62.719 63.100 -0.063 0.000 0.785 152 P CB 0.966 32.653 31.700 -0.023 0.000 0.923 153 V N -2.138 117.498 119.914 -0.463 0.000 2.960 153 V HA 0.677 4.792 4.120 -0.009 0.000 0.315 153 V C -0.854 175.088 176.094 -0.254 0.000 1.087 153 V CA -0.911 61.129 62.300 -0.434 0.000 0.982 153 V CB 2.178 33.610 31.823 -0.651 0.000 1.039 153 V HN 0.393 nan 8.190 nan 0.000 0.437 154 D N 1.065 121.365 120.400 -0.167 0.000 2.505 154 D HA 0.516 5.150 4.640 -0.009 0.000 0.249 154 D C 0.827 177.104 176.300 -0.039 0.000 1.082 154 D CA -0.598 53.352 54.000 -0.083 0.000 0.839 154 D CB 1.958 42.724 40.800 -0.057 0.000 1.317 154 D HN 0.585 nan 8.370 nan 0.000 0.497 155 L N 2.919 124.138 121.223 -0.005 0.000 2.131 155 L HA -0.133 4.202 4.340 -0.009 0.000 0.210 155 L C 2.180 179.073 176.870 0.038 0.000 1.092 155 L CA 0.773 55.636 54.840 0.039 0.000 0.759 155 L CB -0.312 41.788 42.059 0.068 0.000 0.903 155 L HN 0.499 nan 8.230 nan 0.000 0.435 156 K N 0.097 120.511 120.400 0.023 0.000 2.032 156 K HA -0.208 4.107 4.320 -0.009 0.000 0.209 156 K C 2.082 178.688 176.600 0.011 0.000 1.048 156 K CA 1.356 57.653 56.287 0.017 0.000 0.927 156 K CB -0.665 31.842 32.500 0.011 0.000 0.712 156 K HN 0.193 nan 8.250 nan 0.000 0.441 157 L N 1.394 122.621 121.223 0.007 0.000 2.042 157 L HA -0.138 4.197 4.340 -0.009 0.000 0.210 157 L C 2.178 179.063 176.870 0.025 0.000 1.076 157 L CA 1.388 56.234 54.840 0.010 0.000 0.749 157 L CB -0.257 41.803 42.059 0.001 0.000 0.893 157 L HN 0.078 nan 8.230 nan 0.000 0.432 158 I N -0.623 119.975 120.570 0.046 0.000 2.286 158 I HA -0.266 3.899 4.170 -0.009 0.000 0.248 158 I C 2.407 178.522 176.117 -0.003 0.000 1.115 158 I CA 1.286 62.616 61.300 0.051 0.000 1.392 158 I CB -0.419 37.641 38.000 0.101 0.000 1.065 158 I HN 0.381 nan 8.210 nan 0.000 0.418 159 E N 0.347 120.545 120.200 -0.003 0.000 2.051 159 E HA -0.280 4.064 4.350 -0.009 0.000 0.192 159 E C 2.182 178.764 176.600 -0.031 0.000 0.991 159 E CA 1.085 57.468 56.400 -0.028 0.000 0.799 159 E CB -0.156 29.538 29.700 -0.010 0.000 0.748 159 E HN 0.464 nan 8.360 nan 0.000 0.449 160 Q N 0.575 120.365 119.800 -0.017 0.000 2.167 160 Q HA -0.181 4.154 4.340 -0.009 0.000 0.202 160 Q C 1.922 177.908 176.000 -0.023 0.000 0.970 160 Q CA 1.117 56.910 55.803 -0.017 0.000 0.855 160 Q CB 0.169 28.901 28.738 -0.010 0.000 0.911 160 Q HN 0.370 nan 8.270 nan 0.000 0.438 161 Q N -0.187 119.598 119.800 -0.024 0.000 2.311 161 Q HA -0.038 4.297 4.340 -0.009 0.000 0.203 161 Q C -0.038 175.928 176.000 -0.056 0.000 0.954 161 Q CA 0.657 56.438 55.803 -0.037 0.000 0.885 161 Q CB 0.207 28.922 28.738 -0.039 0.000 0.963 161 Q HN 0.338 nan 8.270 nan 0.000 0.471 162 N N 1.141 119.803 118.700 -0.063 0.000 2.886 162 N HA 0.090 4.825 4.740 -0.009 0.000 0.285 162 N C -2.075 173.397 175.510 -0.064 0.000 1.706 162 N CA -0.951 52.051 53.050 -0.079 0.000 0.904 162 N CB 1.144 39.554 38.487 -0.127 0.000 1.224 162 N HN 0.037 nan 8.380 nan 0.000 0.488 163 P HA -0.182 nan 4.420 nan 0.000 0.220 163 P C 0.527 177.826 177.300 -0.002 0.000 1.148 163 P CA 1.143 64.231 63.100 -0.021 0.000 0.803 163 P CB 0.402 32.094 31.700 -0.013 0.000 0.782 164 K N -0.404 120.019 120.400 0.037 0.000 2.525 164 K HA 0.101 4.416 4.320 -0.009 0.000 0.192 164 K C 0.378 177.054 176.600 0.125 0.000 1.029 164 K CA 0.024 56.371 56.287 0.101 0.000 1.029 164 K CB -0.020 32.622 32.500 0.237 0.000 0.814 164 K HN 0.000 nan 8.250 nan 0.000 0.503 165 V N 3.323 123.262 119.914 0.041 0.000 2.370 165 V HA 0.025 4.140 4.120 -0.009 0.000 0.257 165 V C 0.243 176.302 176.094 -0.058 0.000 1.064 165 V CA -0.161 62.127 62.300 -0.020 0.000 0.975 165 V CB 0.146 31.850 31.823 -0.198 0.000 1.067 165 V HN 0.196 nan 8.190 nan 0.000 0.485 166 K N 3.566 123.930 120.400 -0.061 0.000 2.187 166 K HA 0.251 4.566 4.320 -0.009 0.000 0.247 166 K C 0.211 176.767 176.600 -0.072 0.000 1.019 166 K CA -0.670 55.572 56.287 -0.075 0.000 0.893 166 K CB 0.374 32.815 32.500 -0.098 0.000 1.025 166 K HN 0.379 nan 8.250 nan 0.000 0.500 167 L N 1.715 122.896 121.223 -0.069 0.000 2.578 167 L HA -0.068 4.266 4.340 -0.009 0.000 0.279 167 L C 0.965 177.794 176.870 -0.069 0.000 1.227 167 L CA 2.109 56.909 54.840 -0.067 0.000 0.900 167 L CB -0.630 41.388 42.059 -0.068 0.000 1.144 167 L HN 1.001 nan 8.230 nan 0.000 0.496 168 G N 3.077 111.836 108.800 -0.068 0.000 2.157 168 G HA2 -0.144 3.811 3.960 -0.009 0.000 0.248 168 G HA3 -0.144 3.811 3.960 -0.009 0.000 0.248 168 G C 0.943 175.813 174.900 -0.049 0.000 0.979 168 G CA 0.316 45.369 45.100 -0.079 0.000 0.650 168 G HN 2.046 nan 8.290 nan 0.000 0.529 169 G N -1.232 107.579 108.800 0.019 0.000 2.248 169 G HA2 -0.112 3.843 3.960 -0.009 0.000 0.252 169 G HA3 -0.112 3.843 3.960 -0.009 0.000 0.252 169 G C 0.065 175.007 174.900 0.070 0.000 1.085 169 G CA 0.663 45.858 45.100 0.159 0.000 0.845 169 G HN 0.850 nan 8.290 nan 0.000 0.494 170 R N -0.796 119.669 120.500 -0.058 0.000 2.514 170 R HA 0.700 5.035 4.340 -0.009 0.000 0.301 170 R C -1.012 175.156 176.300 -0.219 0.000 0.962 170 R CA -0.834 55.166 56.100 -0.166 0.000 0.882 170 R CB 1.879 32.084 30.300 -0.159 0.000 1.143 170 R HN 0.475 nan 8.270 nan 0.000 0.452 171 Y N 0.020 119.986 120.300 -0.556 0.000 2.479 171 Y HA 0.365 4.909 4.550 -0.009 0.000 0.338 171 Y C -1.384 174.337 175.900 -0.298 0.000 1.055 171 Y CA -0.333 57.498 58.100 -0.449 0.000 1.023 171 Y CB 2.273 40.400 38.460 -0.556 0.000 1.287 171 Y HN 0.503 nan 8.280 nan 0.000 0.447 172 T N 7.999 122.004 114.554 -0.916 0.000 2.937 172 T HA 0.359 4.704 4.350 -0.009 0.000 0.297 172 T C -3.003 171.227 174.700 -0.783 0.000 0.991 172 T CA -1.446 60.306 62.100 -0.580 0.000 0.990 172 T CB 1.624 70.301 68.868 -0.318 0.000 0.991 172 T HN 0.436 nan 8.240 nan 0.000 0.440 173 P HA 0.065 nan 4.420 nan 0.000 0.265 173 P C 0.427 177.631 177.300 -0.160 0.000 1.187 173 P CA -0.177 62.803 63.100 -0.201 0.000 0.766 173 P CB 0.746 32.489 31.700 0.071 0.000 0.820 174 M N 1.521 121.063 119.600 -0.096 0.000 2.447 174 M HA -0.021 4.454 4.480 -0.009 0.000 0.266 174 M C 1.130 177.414 176.300 -0.026 0.000 1.120 174 M CA 1.357 56.617 55.300 -0.066 0.000 1.166 174 M CB -1.049 31.523 32.600 -0.048 0.000 1.349 174 M HN 0.316 nan 8.290 nan 0.000 0.463 175 D N 0.584 120.985 120.400 0.002 0.000 2.371 175 D HA -0.004 4.630 4.640 -0.009 0.000 0.221 175 D C 1.027 177.332 176.300 0.009 0.000 0.986 175 D CA 0.385 54.391 54.000 0.011 0.000 0.899 175 D CB -0.130 40.686 40.800 0.027 0.000 0.902 175 D HN 0.440 nan 8.370 nan 0.000 0.530 176 c N -1.657 116.946 118.600 0.005 0.000 3.211 176 c HA 0.515 5.080 4.570 -0.009 0.000 0.350 176 c C -1.428 172.660 174.090 -0.004 0.000 1.413 176 c CA -1.332 54.998 56.329 0.003 0.000 1.203 176 c CB 0.923 43.440 42.510 0.012 0.000 1.506 176 c HN -0.043 nan 8.230 nan 0.000 0.448 177 I N 2.574 123.138 120.570 -0.009 0.000 2.321 177 I HA 0.454 4.619 4.170 -0.009 0.000 0.291 177 I C 0.560 176.662 176.117 -0.025 0.000 0.998 177 I CA 0.514 61.806 61.300 -0.014 0.000 1.227 177 I CB 1.256 39.245 38.000 -0.020 0.000 1.368 177 I HN 0.849 nan 8.210 nan 0.000 0.466 178 S N 8.302 123.995 115.700 -0.011 0.000 2.537 178 S HA 0.435 4.899 4.470 -0.009 0.000 0.275 178 S C -1.109 173.426 174.600 -0.108 0.000 1.272 178 S CA -1.098 57.076 58.200 -0.044 0.000 1.050 178 S CB 1.014 64.250 63.200 0.061 0.000 0.961 178 S HN 0.502 nan 8.310 nan 0.000 0.496 179 P HA 0.083 nan 4.420 nan 0.000 0.240 179 P C -0.577 176.600 177.300 -0.205 0.000 1.190 179 P CA 0.336 63.267 63.100 -0.280 0.000 0.781 179 P CB 0.032 31.510 31.700 -0.371 0.000 0.931 180 H N 1.359 120.465 119.070 0.060 0.000 2.724 180 H HA 0.316 4.867 4.556 -0.009 0.000 0.278 180 H C 0.106 175.513 175.328 0.131 0.000 1.159 180 H CA -0.449 55.642 56.048 0.072 0.000 1.254 180 H CB 0.445 30.240 29.762 0.055 0.000 1.412 180 H HN 0.093 nan 8.280 nan 0.000 0.488 181 K N 3.147 123.688 120.400 0.235 0.000 2.231 181 K HA 0.295 4.610 4.320 -0.009 0.000 0.275 181 K C -0.295 176.488 176.600 0.305 0.000 1.105 181 K CA -0.413 56.069 56.287 0.325 0.000 0.931 181 K CB 1.083 33.743 32.500 0.267 0.000 1.296 181 K HN 0.190 nan 8.250 nan 0.000 0.446 182 V N 2.259 122.337 119.914 0.273 0.000 2.407 182 V HA 0.387 4.502 4.120 -0.009 0.000 0.278 182 V C 0.113 176.112 176.094 -0.158 0.000 1.037 182 V CA -0.875 61.445 62.300 0.033 0.000 0.900 182 V CB 1.328 33.203 31.823 0.088 0.000 0.983 182 V HN 0.743 nan 8.190 nan 0.000 0.459 183 A N 6.401 128.822 122.820 -0.666 0.000 2.273 183 A HA 0.790 5.104 4.320 -0.009 0.000 0.315 183 A C -0.562 176.830 177.584 -0.320 0.000 1.256 183 A CA -0.458 51.081 52.037 -0.829 0.000 0.851 183 A CB 0.309 18.415 19.000 -1.491 0.000 1.172 183 A HN 0.797 nan 8.150 nan 0.000 0.508 184 I N 3.309 123.865 120.570 -0.024 0.000 2.315 184 I HA 0.277 4.442 4.170 -0.009 0.000 0.291 184 I C -0.755 175.378 176.117 0.028 0.000 1.006 184 I CA -0.216 61.092 61.300 0.013 0.000 1.265 184 I CB 1.235 39.330 38.000 0.158 0.000 1.387 184 I HN 0.500 nan 8.210 nan 0.000 0.475 185 I N 7.832 128.350 120.570 -0.088 0.000 2.354 185 I HA 0.369 4.534 4.170 -0.009 0.000 0.292 185 I C -0.279 175.831 176.117 -0.011 0.000 0.989 185 I CA -0.065 61.228 61.300 -0.013 0.000 1.188 185 I CB 1.231 39.217 38.000 -0.024 0.000 1.342 185 I HN 0.355 nan 8.210 nan 0.000 0.457 186 I N 8.671 129.217 120.570 -0.041 0.000 2.382 186 I HA 0.346 4.511 4.170 -0.009 0.000 0.285 186 I C -2.294 173.860 176.117 0.062 0.000 1.007 186 I CA -1.978 59.273 61.300 -0.083 0.000 1.142 186 I CB 1.617 39.416 38.000 -0.335 0.000 1.289 186 I HN 0.298 nan 8.210 nan 0.000 0.453 187 P HA 0.201 nan 4.420 nan 0.000 0.276 187 P C -1.085 176.473 177.300 0.431 0.000 1.230 187 P CA 0.118 63.367 63.100 0.247 0.000 0.776 187 P CB 1.086 32.923 31.700 0.228 0.000 0.888 188 F N 2.916 123.044 119.950 0.296 0.000 2.693 188 F HA 0.635 5.157 4.527 -0.008 0.000 0.309 188 F C -1.675 174.282 175.800 0.261 0.000 1.129 188 F CA -0.938 57.184 58.000 0.203 0.000 0.948 188 F CB 2.077 41.100 39.000 0.038 0.000 1.315 188 F HN 0.355 nan 8.300 nan 0.000 0.447 189 R N 4.695 124.793 120.500 -0.671 0.000 3.072 189 R HA 0.211 4.545 4.340 -0.009 0.000 0.293 189 R C -1.068 174.765 176.300 -0.778 0.000 1.210 189 R CA -0.140 55.665 56.100 -0.490 0.000 1.121 189 R CB 0.638 30.941 30.300 0.005 0.000 1.286 189 R HN 0.971 nan 8.270 nan 0.000 0.393 190 N N 2.335 120.577 118.700 -0.764 0.000 2.756 190 N HA -0.162 4.573 4.740 -0.009 0.000 0.248 190 N C -1.088 174.161 175.510 -0.435 0.000 1.062 190 N CA 0.889 53.694 53.050 -0.407 0.000 0.696 190 N CB -0.110 38.249 38.487 -0.214 0.000 0.946 190 N HN 0.662 nan 8.380 nan 0.000 0.548 191 R N 0.392 120.521 120.500 -0.619 0.000 2.772 191 R HA 0.141 4.476 4.340 -0.009 0.000 0.358 191 R C 0.923 177.331 176.300 0.181 0.000 1.143 191 R CA -0.401 55.569 56.100 -0.217 0.000 1.153 191 R CB 0.571 30.651 30.300 -0.368 0.000 1.329 191 R HN 0.345 nan 8.270 nan 0.000 0.615 192 Q N 1.209 121.145 119.800 0.226 0.000 2.096 192 Q HA -0.163 4.171 4.340 -0.009 0.000 0.204 192 Q C 1.474 177.590 176.000 0.192 0.000 0.982 192 Q CA 1.818 57.785 55.803 0.272 0.000 0.850 192 Q CB 0.284 29.137 28.738 0.193 0.000 0.901 192 Q HN 0.170 nan 8.270 nan 0.000 0.422 193 E N -0.610 119.694 120.200 0.175 0.000 2.058 193 E HA -0.198 4.146 4.350 -0.009 0.000 0.194 193 E C 1.983 178.686 176.600 0.171 0.000 0.997 193 E CA 1.498 57.976 56.400 0.130 0.000 0.801 193 E CB -0.365 29.393 29.700 0.096 0.000 0.746 193 E HN 0.587 nan 8.360 nan 0.000 0.450 194 H N 0.566 119.736 119.070 0.168 0.000 2.352 194 H HA -0.044 4.508 4.556 -0.008 0.000 0.299 194 H C 2.145 177.640 175.328 0.278 0.000 1.097 194 H CA 1.077 57.247 56.048 0.204 0.000 1.311 194 H CB -0.327 29.484 29.762 0.082 0.000 1.377 194 H HN 0.056 nan 8.280 nan 0.000 0.504 195 L N 0.729 122.148 121.223 0.325 0.000 2.012 195 L HA -0.262 4.072 4.340 -0.009 0.000 0.210 195 L C 1.920 178.918 176.870 0.214 0.000 1.073 195 L CA 1.771 56.732 54.840 0.201 0.000 0.748 195 L CB -0.297 41.761 42.059 -0.002 0.000 0.891 195 L HN 0.314 nan 8.230 nan 0.000 0.431 196 K N -0.929 119.554 120.400 0.138 0.000 2.044 196 K HA -0.250 4.065 4.320 -0.009 0.000 0.210 196 K C 1.954 178.634 176.600 0.133 0.000 1.049 196 K CA 2.073 58.399 56.287 0.064 0.000 0.927 196 K CB -0.413 32.041 32.500 -0.078 0.000 0.713 196 K HN 0.296 nan 8.250 nan 0.000 0.443 197 Y N -1.134 119.305 120.300 0.231 0.000 2.293 197 Y HA -0.245 4.300 4.550 -0.009 0.000 0.291 197 Y C 2.269 178.456 175.900 0.479 0.000 1.137 197 Y CA 1.000 59.324 58.100 0.373 0.000 1.202 197 Y CB -0.177 38.519 38.460 0.393 0.000 0.990 197 Y HN 0.268 nan 8.280 nan 0.000 0.537 198 W N 0.502 122.025 121.300 0.373 0.000 2.380 198 W HA -0.201 4.455 4.660 -0.007 0.000 0.317 198 W C 1.861 178.490 176.519 0.184 0.000 1.196 198 W CA 1.805 59.303 57.345 0.254 0.000 1.307 198 W CB -0.554 28.991 29.460 0.140 0.000 1.157 198 W HN -0.064 nan 8.180 nan 0.000 0.483 199 L N -0.517 120.987 121.223 0.468 0.000 2.042 199 L HA -0.287 4.048 4.340 -0.009 0.000 0.210 199 L C 2.449 179.425 176.870 0.177 0.000 1.076 199 L CA 1.855 56.894 54.840 0.332 0.000 0.749 199 L CB -1.423 40.859 42.059 0.371 0.000 0.893 199 L HN 0.118 nan 8.230 nan 0.000 0.432 200 Y N -0.186 120.148 120.300 0.056 0.000 2.081 200 Y HA -0.353 4.192 4.550 -0.009 0.000 0.280 200 Y C 2.363 178.149 175.900 -0.191 0.000 1.163 200 Y CA 1.819 59.864 58.100 -0.092 0.000 1.135 200 Y CB -0.540 37.818 38.460 -0.170 0.000 0.970 200 Y HN 0.058 nan 8.280 nan 0.000 0.498 201 Y N -1.418 118.777 120.300 -0.175 0.000 2.365 201 Y HA -0.111 4.433 4.550 -0.009 0.000 0.293 201 Y C 2.272 177.883 175.900 -0.481 0.000 1.119 201 Y CA 0.504 58.392 58.100 -0.353 0.000 1.203 201 Y CB -0.068 38.282 38.460 -0.184 0.000 1.026 201 Y HN 0.123 nan 8.280 nan 0.000 0.549 202 L N -0.837 120.068 121.223 -0.529 0.000 2.270 202 L HA -0.153 4.182 4.340 -0.009 0.000 0.210 202 L C 2.146 178.657 176.870 -0.599 0.000 1.104 202 L CA 1.516 55.868 54.840 -0.812 0.000 0.804 202 L CB -1.115 39.958 42.059 -1.643 0.000 0.937 202 L HN 0.389 nan 8.230 nan 0.000 0.450 203 H N 0.175 119.049 119.070 -0.326 0.000 2.321 203 H HA -0.086 4.464 4.556 -0.009 0.000 0.300 203 H C -0.334 174.866 175.328 -0.214 0.000 1.087 203 H CA 1.606 57.562 56.048 -0.155 0.000 1.319 203 H CB -1.208 28.534 29.762 -0.034 0.000 1.379 203 H HN 0.242 nan 8.280 nan 0.000 0.501 204 P HA -0.125 nan 4.420 nan 0.000 0.214 204 P C 1.868 179.040 177.300 -0.213 0.000 1.163 204 P CA 1.156 64.146 63.100 -0.183 0.000 0.883 204 P CB -0.152 31.411 31.700 -0.229 0.000 0.788 205 I N -1.206 119.207 120.570 -0.261 0.000 2.151 205 I HA -0.272 3.893 4.170 -0.009 0.000 0.243 205 I C 2.273 178.211 176.117 -0.297 0.000 1.080 205 I CA 1.577 62.710 61.300 -0.278 0.000 1.339 205 I CB -0.877 36.912 38.000 -0.351 0.000 1.039 205 I HN -0.105 nan 8.210 nan 0.000 0.409 206 L N -0.105 120.872 121.223 -0.409 0.000 2.191 206 L HA -0.235 4.100 4.340 -0.009 0.000 0.212 206 L C 2.530 179.268 176.870 -0.221 0.000 1.103 206 L CA 1.335 55.894 54.840 -0.468 0.000 0.769 206 L CB -0.572 40.873 42.059 -1.023 0.000 0.908 206 L HN 0.374 nan 8.230 nan 0.000 0.438 207 Q N -0.616 119.060 119.800 -0.208 0.000 2.212 207 Q HA -0.049 4.286 4.340 -0.009 0.000 0.199 207 Q C 2.265 178.201 176.000 -0.106 0.000 0.950 207 Q CA 0.580 56.218 55.803 -0.275 0.000 0.863 207 Q CB 0.069 28.465 28.738 -0.570 0.000 0.944 207 Q HN 0.430 nan 8.270 nan 0.000 0.465 208 R N 0.760 121.189 120.500 -0.118 0.000 2.148 208 R HA -0.096 4.239 4.340 -0.009 0.000 0.227 208 R C 1.748 178.022 176.300 -0.042 0.000 1.103 208 R CA 0.934 56.989 56.100 -0.075 0.000 0.983 208 R CB 0.001 30.238 30.300 -0.105 0.000 0.874 208 R HN 0.380 nan 8.270 nan 0.000 0.451 209 Q N 0.527 120.299 119.800 -0.047 0.000 2.444 209 Q HA -0.026 4.309 4.340 -0.009 0.000 0.206 209 Q C -0.314 175.736 176.000 0.084 0.000 0.948 209 Q CA 0.078 55.881 55.803 -0.000 0.000 0.946 209 Q CB 0.331 29.054 28.738 -0.024 0.000 1.027 209 Q HN 0.261 nan 8.270 nan 0.000 0.513 210 Q N 0.356 120.228 119.800 0.120 0.000 2.459 210 Q HA -0.178 4.156 4.340 -0.009 0.000 0.322 210 Q C -1.120 175.043 176.000 0.272 0.000 1.427 210 Q CA 0.250 56.180 55.803 0.211 0.000 0.861 210 Q CB -1.833 26.995 28.738 0.151 0.000 1.137 210 Q HN 0.371 nan 8.270 nan 0.000 0.394 211 L N -0.180 121.255 121.223 0.353 0.000 2.334 211 L HA 0.536 4.870 4.340 -0.009 0.000 0.272 211 L C 0.352 177.531 176.870 0.516 0.000 1.020 211 L CA -1.022 54.057 54.840 0.399 0.000 0.812 211 L CB 1.120 43.370 42.059 0.318 0.000 1.264 211 L HN 0.019 nan 8.230 nan 0.000 0.439 212 D N 1.710 122.340 120.400 0.384 0.000 2.456 212 D HA 0.290 4.924 4.640 -0.009 0.000 0.219 212 D C -1.237 175.295 176.300 0.386 0.000 1.126 212 D CA -0.045 54.118 54.000 0.273 0.000 0.890 212 D CB 0.243 41.174 40.800 0.219 0.000 1.025 212 D HN 0.337 nan 8.370 nan 0.000 0.511 213 Y N 0.671 121.116 120.300 0.242 0.000 2.609 213 Y HA 0.828 5.372 4.550 -0.009 0.000 0.342 213 Y C -0.467 175.574 175.900 0.235 0.000 1.058 213 Y CA -1.411 56.835 58.100 0.243 0.000 1.055 213 Y CB 1.344 39.914 38.460 0.184 0.000 1.292 213 Y HN 0.222 nan 8.280 nan 0.000 0.476 214 G N 2.165 111.240 108.800 0.458 0.000 2.638 214 G HA2 0.615 4.570 3.960 -0.009 0.000 0.302 214 G HA3 0.615 4.570 3.960 -0.009 0.000 0.302 214 G C -1.863 173.171 174.900 0.223 0.000 1.365 214 G CA -0.961 44.314 45.100 0.291 0.000 0.987 214 G HN 0.541 nan 8.290 nan 0.000 0.495 215 I N 1.037 121.640 120.570 0.054 0.000 2.385 215 I HA 0.399 4.564 4.170 -0.009 0.000 0.294 215 I C -0.989 174.929 176.117 -0.333 0.000 0.988 215 I CA -1.252 60.071 61.300 0.038 0.000 1.265 215 I CB 0.977 39.101 38.000 0.207 0.000 1.388 215 I HN 0.380 nan 8.210 nan 0.000 0.480 216 Y N 4.411 124.738 120.300 0.044 0.000 2.329 216 Y HA 0.409 4.953 4.550 -0.009 0.000 0.328 216 Y C -0.097 175.792 175.900 -0.019 0.000 0.992 216 Y CA -0.771 57.355 58.100 0.043 0.000 1.151 216 Y CB 2.055 40.526 38.460 0.019 0.000 1.150 216 Y HN 0.175 nan 8.280 nan 0.000 0.450 217 V N 5.851 125.821 119.914 0.094 0.000 2.311 217 V HA 0.289 4.404 4.120 -0.009 0.000 0.275 217 V C -0.280 175.842 176.094 0.047 0.000 1.022 217 V CA -0.645 61.627 62.300 -0.047 0.000 0.830 217 V CB 0.631 32.294 31.823 -0.266 0.000 1.012 217 V HN 0.497 nan 8.190 nan 0.000 0.452 218 I N 4.654 125.278 120.570 0.090 0.000 2.308 218 I HA 0.247 4.412 4.170 -0.009 0.000 0.293 218 I C 0.341 176.570 176.117 0.187 0.000 1.078 218 I CA -0.122 61.248 61.300 0.116 0.000 1.292 218 I CB 0.333 38.379 38.000 0.076 0.000 1.423 218 I HN 0.584 nan 8.210 nan 0.000 0.493 219 N N 5.690 124.516 118.700 0.210 0.000 2.422 219 N HA 0.106 4.841 4.740 -0.009 0.000 0.266 219 N C -0.281 175.383 175.510 0.256 0.000 1.007 219 N CA -0.350 52.913 53.050 0.355 0.000 0.941 219 N CB 0.993 39.680 38.487 0.333 0.000 1.115 219 N HN 0.528 nan 8.380 nan 0.000 0.492 220 Q N 3.176 123.137 119.800 0.268 0.000 2.323 220 Q HA 0.425 4.760 4.340 -0.009 0.000 0.257 220 Q C -0.673 175.437 176.000 0.183 0.000 1.022 220 Q CA -0.761 55.148 55.803 0.177 0.000 0.919 220 Q CB 0.502 29.327 28.738 0.144 0.000 1.220 220 Q HN 0.741 nan 8.270 nan 0.000 0.427 221 A N 3.217 126.129 122.820 0.154 0.000 2.407 221 A HA 0.617 4.932 4.320 -0.009 0.000 0.248 221 A C 0.955 178.613 177.584 0.123 0.000 1.082 221 A CA 0.611 52.730 52.037 0.137 0.000 0.785 221 A CB 0.456 19.530 19.000 0.125 0.000 1.020 221 A HN 1.097 nan 8.150 nan 0.000 0.489 222 G N -0.261 108.601 108.800 0.104 0.000 3.736 222 G HA2 -0.076 3.879 3.960 -0.009 0.000 0.196 222 G HA3 -0.076 3.879 3.960 -0.009 0.000 0.196 222 G C 0.233 175.175 174.900 0.071 0.000 1.811 222 G CA 0.645 45.799 45.100 0.091 0.000 1.175 222 G HN 1.316 nan 8.290 nan 0.000 0.429 223 E N -0.227 120.019 120.200 0.076 0.000 4.027 223 E HA -0.153 4.192 4.350 -0.009 0.000 0.338 223 E C 0.401 177.023 176.600 0.037 0.000 0.738 223 E CA 0.617 57.047 56.400 0.049 0.000 1.334 223 E CB -1.702 28.016 29.700 0.030 0.000 1.687 223 E HN 0.996 nan 8.360 nan 0.000 0.407 224 S N -0.084 115.649 115.700 0.054 0.000 2.713 224 S HA 0.663 5.127 4.470 -0.009 0.000 0.283 224 S C 0.614 175.240 174.600 0.043 0.000 1.161 224 S CA -0.797 57.408 58.200 0.008 0.000 0.999 224 S CB 1.101 64.296 63.200 -0.008 0.000 1.039 224 S HN 0.327 nan 8.310 nan 0.000 0.548 225 M N 0.487 120.067 119.600 -0.032 0.000 2.252 225 M HA 0.352 4.827 4.480 -0.009 0.000 0.329 225 M C -0.360 176.082 176.300 0.237 0.000 1.101 225 M CA -0.184 55.133 55.300 0.029 0.000 1.117 225 M CB -0.302 32.209 32.600 -0.148 0.000 1.563 225 M HN 0.539 nan 8.290 nan 0.000 0.445 226 F N 2.553 122.535 119.950 0.054 0.000 2.506 226 F HA 0.228 4.748 4.527 -0.011 0.000 0.351 226 F C 0.264 176.115 175.800 0.086 0.000 1.136 226 F CA 0.394 58.432 58.000 0.063 0.000 1.298 226 F CB 0.432 39.428 39.000 -0.006 0.000 1.145 226 F HN 0.783 nan 8.300 nan 0.000 0.593 227 N N 4.908 123.293 118.700 -0.526 0.000 2.762 227 N HA 0.154 4.889 4.740 -0.009 0.000 0.252 227 N C 0.874 176.003 175.510 -0.635 0.000 1.269 227 N CA -0.272 52.455 53.050 -0.537 0.000 0.799 227 N CB 0.293 38.261 38.487 -0.865 0.000 1.173 227 N HN 0.806 nan 8.380 nan 0.000 0.516 228 R N 1.669 121.917 120.500 -0.420 0.000 2.094 228 R HA -0.153 4.181 4.340 -0.009 0.000 0.239 228 R C 1.516 177.730 176.300 -0.144 0.000 1.137 228 R CA 2.093 58.062 56.100 -0.218 0.000 0.943 228 R CB -0.093 30.240 30.300 0.056 0.000 0.850 228 R HN 0.469 nan 8.270 nan 0.000 0.433 229 A N 1.146 123.891 122.820 -0.126 0.000 1.908 229 A HA -0.214 4.101 4.320 -0.009 0.000 0.218 229 A C 2.131 179.684 177.584 -0.051 0.000 1.181 229 A CA 1.729 53.742 52.037 -0.040 0.000 0.627 229 A CB -0.509 18.454 19.000 -0.061 0.000 0.818 229 A HN 0.409 nan 8.150 nan 0.000 0.445 230 K N -0.371 119.907 120.400 -0.204 0.000 2.097 230 K HA -0.054 4.261 4.320 -0.009 0.000 0.205 230 K C 1.839 178.321 176.600 -0.196 0.000 1.050 230 K CA 1.270 57.426 56.287 -0.219 0.000 0.938 230 K CB -0.290 31.988 32.500 -0.369 0.000 0.718 230 K HN 0.495 nan 8.250 nan 0.000 0.442 231 L N 0.937 122.027 121.223 -0.222 0.000 2.093 231 L HA -0.169 4.166 4.340 -0.009 0.000 0.208 231 L C 2.307 179.145 176.870 -0.054 0.000 1.085 231 L CA 0.821 55.562 54.840 -0.166 0.000 0.755 231 L CB -0.346 41.607 42.059 -0.177 0.000 0.904 231 L HN 0.188 nan 8.230 nan 0.000 0.435 232 L N -0.394 120.847 121.223 0.030 0.000 2.083 232 L HA -0.206 4.129 4.340 -0.009 0.000 0.209 232 L C 2.374 179.288 176.870 0.074 0.000 1.083 232 L CA 0.967 55.911 54.840 0.175 0.000 0.752 232 L CB -0.645 41.580 42.059 0.278 0.000 0.899 232 L HN 0.358 nan 8.230 nan 0.000 0.433 233 N N -0.091 118.601 118.700 -0.014 0.000 2.084 233 N HA -0.144 4.591 4.740 -0.009 0.000 0.190 233 N C 1.912 177.394 175.510 -0.046 0.000 1.030 233 N CA 1.195 54.238 53.050 -0.013 0.000 0.849 233 N CB -0.504 37.977 38.487 -0.011 0.000 1.012 233 N HN 0.059 nan 8.380 nan 0.000 0.423 234 V N 0.843 120.633 119.914 -0.206 0.000 2.324 234 V HA -0.213 3.902 4.120 -0.009 0.000 0.250 234 V C 2.384 178.357 176.094 -0.200 0.000 1.060 234 V CA 2.109 64.144 62.300 -0.442 0.000 1.042 234 V CB -1.278 30.171 31.823 -0.624 0.000 0.650 234 V HN 0.382 nan 8.190 nan 0.000 0.450 235 G N -1.050 107.698 108.800 -0.086 0.000 2.422 235 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.218 235 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.218 235 G C 1.515 176.355 174.900 -0.100 0.000 1.146 235 G CA 0.979 46.047 45.100 -0.052 0.000 0.769 235 G HN 0.495 nan 8.290 nan 0.000 0.547 236 F N 1.515 121.302 119.950 -0.270 0.000 2.069 236 F HA 0.001 4.523 4.527 -0.010 0.000 0.298 236 F C 2.646 178.285 175.800 -0.268 0.000 1.113 236 F CA 1.976 59.677 58.000 -0.497 0.000 1.214 236 F CB -0.194 38.311 39.000 -0.825 0.000 0.978 236 F HN 0.004 nan 8.300 nan 0.000 0.474 237 K N -0.163 120.151 120.400 -0.143 0.000 2.057 237 K HA -0.167 4.148 4.320 -0.009 0.000 0.207 237 K C 2.017 178.562 176.600 -0.092 0.000 1.049 237 K CA 1.559 57.772 56.287 -0.124 0.000 0.931 237 K CB -0.220 32.353 32.500 0.122 0.000 0.714 237 K HN 0.283 nan 8.250 nan 0.000 0.440 238 E N 0.378 120.545 120.200 -0.055 0.000 2.072 238 E HA -0.109 4.236 4.350 -0.009 0.000 0.190 238 E C 1.968 178.517 176.600 -0.084 0.000 0.982 238 E CA 0.963 57.358 56.400 -0.008 0.000 0.803 238 E CB -0.218 29.505 29.700 0.040 0.000 0.755 238 E HN 0.267 nan 8.360 nan 0.000 0.453 239 A N 1.177 123.827 122.820 -0.284 0.000 1.972 239 A HA -0.123 4.192 4.320 -0.009 0.000 0.219 239 A C 2.310 179.951 177.584 0.096 0.000 1.169 239 A CA 0.960 52.759 52.037 -0.395 0.000 0.635 239 A CB -0.679 17.854 19.000 -0.779 0.000 0.810 239 A HN 0.196 nan 8.150 nan 0.000 0.446 240 L N -0.962 120.264 121.223 0.004 0.000 2.362 240 L HA -0.132 4.202 4.340 -0.009 0.000 0.219 240 L C 2.235 179.109 176.870 0.008 0.000 1.134 240 L CA 1.040 55.891 54.840 0.018 0.000 0.807 240 L CB -0.278 41.683 42.059 -0.164 0.000 0.927 240 L HN 0.372 nan 8.230 nan 0.000 0.447 241 K N -0.357 120.057 120.400 0.024 0.000 2.288 241 K HA -0.099 4.215 4.320 -0.009 0.000 0.201 241 K C 1.119 177.760 176.600 0.068 0.000 1.048 241 K CA 0.868 57.179 56.287 0.040 0.000 0.956 241 K CB 0.080 32.614 32.500 0.056 0.000 0.746 241 K HN 0.254 nan 8.250 nan 0.000 0.461 242 D N -1.198 119.273 120.400 0.119 0.000 2.262 242 D HA 0.006 4.641 4.640 -0.009 0.000 0.212 242 D C -0.180 176.184 176.300 0.107 0.000 0.964 242 D CA 0.879 54.965 54.000 0.143 0.000 0.875 242 D CB 0.300 41.267 40.800 0.277 0.000 0.996 242 D HN 0.001 nan 8.370 nan 0.000 0.497 243 Y N 0.430 120.584 120.300 -0.243 0.000 2.656 243 Y HA 0.158 4.702 4.550 -0.009 0.000 0.334 243 Y C -1.371 174.257 175.900 -0.453 0.000 1.179 243 Y CA -1.484 56.343 58.100 -0.456 0.000 1.050 243 Y CB 1.330 39.303 38.460 -0.812 0.000 1.308 243 Y HN -0.222 nan 8.280 nan 0.000 0.456 244 D N 2.296 122.218 120.400 -0.796 0.000 2.619 244 D HA 0.074 4.708 4.640 -0.009 0.000 0.224 244 D C -0.807 175.236 176.300 -0.429 0.000 1.133 244 D CA 0.052 53.754 54.000 -0.497 0.000 1.017 244 D CB -0.995 39.552 40.800 -0.422 0.000 1.077 244 D HN 0.370 nan 8.370 nan 0.000 0.503 245 Y N 1.401 121.629 120.300 -0.121 0.000 2.411 245 Y HA 0.021 4.566 4.550 -0.009 0.000 0.333 245 Y C 1.752 177.586 175.900 -0.109 0.000 1.186 245 Y CA -0.376 57.645 58.100 -0.133 0.000 1.381 245 Y CB 0.705 38.964 38.460 -0.334 0.000 1.273 245 Y HN 0.291 nan 8.280 nan 0.000 0.546 246 N N 0.071 118.814 118.700 0.073 0.000 2.159 246 N HA 0.106 4.841 4.740 -0.009 0.000 0.217 246 N C -0.971 174.622 175.510 0.138 0.000 1.223 246 N CA -0.160 52.974 53.050 0.139 0.000 0.896 246 N CB 0.412 38.965 38.487 0.109 0.000 1.064 246 N HN 0.386 nan 8.380 nan 0.000 0.518 247 c N 0.454 118.988 118.600 -0.111 0.000 2.609 247 c HA 0.769 5.333 4.570 -0.009 0.000 0.313 247 c C -1.955 171.799 174.090 -0.559 0.000 1.175 247 c CA -0.895 55.382 56.329 -0.086 0.000 1.434 247 c CB -0.199 42.322 42.510 0.019 0.000 2.005 247 c HN 0.259 nan 8.230 nan 0.000 0.471 248 F N 4.450 124.396 119.950 -0.006 0.000 2.539 248 F HA 0.569 5.091 4.527 -0.008 0.000 0.318 248 F C -0.012 175.552 175.800 -0.393 0.000 1.135 248 F CA -0.787 57.045 58.000 -0.279 0.000 0.915 248 F CB 1.910 40.674 39.000 -0.394 0.000 1.176 248 F HN 0.287 nan 8.300 nan 0.000 0.440 249 V N 4.167 123.885 119.914 -0.326 0.000 2.370 249 V HA 0.345 4.460 4.120 -0.009 0.000 0.283 249 V C -0.695 175.134 176.094 -0.441 0.000 1.023 249 V CA -0.721 61.437 62.300 -0.237 0.000 0.857 249 V CB 1.064 32.853 31.823 -0.057 0.000 0.985 249 V HN 0.479 nan 8.190 nan 0.000 0.443 250 F N 3.519 123.539 119.950 0.115 0.000 2.361 250 F HA 0.578 5.100 4.527 -0.009 0.000 0.364 250 F C 0.562 176.400 175.800 0.065 0.000 1.120 250 F CA -0.059 58.011 58.000 0.118 0.000 1.102 250 F CB 1.733 40.859 39.000 0.210 0.000 1.183 250 F HN 0.426 nan 8.300 nan 0.000 0.476 251 S N 2.521 118.310 115.700 0.148 0.000 2.538 251 S HA 0.422 4.887 4.470 -0.009 0.000 0.288 251 S C -0.919 173.724 174.600 0.070 0.000 1.108 251 S CA -0.957 57.323 58.200 0.133 0.000 0.971 251 S CB 0.853 64.197 63.200 0.240 0.000 1.041 251 S HN 0.456 nan 8.310 nan 0.000 0.483 252 D N 2.518 122.977 120.400 0.098 0.000 2.362 252 D HA 0.063 4.698 4.640 -0.009 0.000 0.242 252 D C 1.314 177.622 176.300 0.012 0.000 1.132 252 D CA -0.156 53.880 54.000 0.060 0.000 0.907 252 D CB 1.468 42.307 40.800 0.066 0.000 1.195 252 D HN 0.305 nan 8.370 nan 0.000 0.429 253 V N 1.459 121.349 119.914 -0.041 0.000 2.759 253 V HA -0.179 3.936 4.120 -0.009 0.000 0.256 253 V C 0.748 176.945 176.094 0.172 0.000 1.080 253 V CA 1.650 63.904 62.300 -0.077 0.000 1.101 253 V CB -0.286 31.546 31.823 0.015 0.000 0.698 253 V HN 0.524 nan 8.190 nan 0.000 0.477 254 D N -0.332 120.147 120.400 0.132 0.000 2.587 254 D HA 0.179 4.814 4.640 -0.009 0.000 0.233 254 D C -0.095 176.286 176.300 0.135 0.000 1.213 254 D CA -0.060 54.037 54.000 0.162 0.000 0.827 254 D CB -0.357 40.470 40.800 0.045 0.000 1.006 254 D HN 0.416 nan 8.370 nan 0.000 0.490 255 L N 0.595 121.966 121.223 0.246 0.000 2.406 255 L HA 0.442 4.777 4.340 -0.009 0.000 0.272 255 L C -0.968 176.053 176.870 0.252 0.000 0.980 255 L CA -0.946 54.008 54.840 0.191 0.000 0.831 255 L CB 2.150 44.304 42.059 0.159 0.000 1.253 255 L HN -0.086 nan 8.230 nan 0.000 0.406 256 I N 4.500 125.149 120.570 0.131 0.000 2.433 256 I HA 0.443 4.608 4.170 -0.009 0.000 0.292 256 I C -2.272 173.846 176.117 0.002 0.000 1.001 256 I CA -2.481 58.828 61.300 0.014 0.000 1.119 256 I CB 1.838 39.782 38.000 -0.095 0.000 1.289 256 I HN 0.284 nan 8.210 nan 0.000 0.438 257 P HA 0.311 nan 4.420 nan 0.000 0.279 257 P C -0.081 177.198 177.300 -0.035 0.000 1.239 257 P CA -0.405 62.719 63.100 0.041 0.000 0.789 257 P CB 1.276 33.045 31.700 0.115 0.000 0.933 258 M N 0.925 120.527 119.600 0.003 0.000 2.431 258 M HA 0.137 4.612 4.480 -0.009 0.000 0.237 258 M C 0.520 176.814 176.300 -0.011 0.000 1.130 258 M CA 0.403 55.691 55.300 -0.021 0.000 1.002 258 M CB -0.102 32.509 32.600 0.020 0.000 1.524 258 M HN 0.325 nan 8.290 nan 0.000 0.482 259 N N 0.893 119.598 118.700 0.008 0.000 2.616 259 N HA 0.015 4.749 4.740 -0.009 0.000 0.281 259 N C -0.777 174.749 175.510 0.025 0.000 1.145 259 N CA -0.170 52.897 53.050 0.028 0.000 0.919 259 N CB 1.063 39.588 38.487 0.063 0.000 1.509 259 N HN 0.056 nan 8.380 nan 0.000 0.537 260 D N 1.481 121.857 120.400 -0.040 0.000 2.407 260 D HA -0.122 4.513 4.640 -0.009 0.000 0.234 260 D C 0.692 176.935 176.300 -0.096 0.000 1.029 260 D CA 0.871 54.817 54.000 -0.091 0.000 0.937 260 D CB -0.205 40.504 40.800 -0.151 0.000 0.882 260 D HN 0.519 nan 8.370 nan 0.000 0.531 261 H N -0.230 118.857 119.070 0.028 0.000 2.551 261 H HA 0.056 4.607 4.556 -0.009 0.000 0.266 261 H C 0.414 175.792 175.328 0.083 0.000 0.964 261 H CA 0.297 56.375 56.048 0.050 0.000 1.180 261 H CB 0.129 29.913 29.762 0.037 0.000 1.408 261 H HN 0.115 nan 8.280 nan 0.000 0.563 262 N N 2.067 120.877 118.700 0.183 0.000 2.895 262 N HA -0.039 4.696 4.740 -0.009 0.000 0.277 262 N C -0.721 174.928 175.510 0.232 0.000 1.185 262 N CA 0.005 53.157 53.050 0.171 0.000 1.106 262 N CB -0.201 38.369 38.487 0.139 0.000 1.422 262 N HN 0.009 nan 8.380 nan 0.000 0.521 263 T N 2.451 117.154 114.554 0.249 0.000 2.908 263 T HA -0.064 4.280 4.350 -0.009 0.000 0.301 263 T C 0.457 175.342 174.700 0.308 0.000 1.019 263 T CA 0.270 62.518 62.100 0.246 0.000 1.152 263 T CB 0.212 69.187 68.868 0.177 0.000 0.966 263 T HN 0.226 nan 8.240 nan 0.000 0.540 264 Y N 4.143 124.452 120.300 0.016 0.000 2.851 264 Y HA 0.232 4.776 4.550 -0.009 0.000 0.369 264 Y C 1.224 177.120 175.900 -0.007 0.000 1.226 264 Y CA -0.796 57.311 58.100 0.012 0.000 1.949 264 Y CB -0.824 37.604 38.460 -0.053 0.000 2.059 264 Y HN 0.596 nan 8.280 nan 0.000 0.420 265 R N -1.936 118.616 120.500 0.087 0.000 2.947 265 R HA 0.787 5.122 4.340 -0.009 0.000 0.253 265 R C -1.251 175.062 176.300 0.022 0.000 1.208 265 R CA -0.808 55.244 56.100 -0.080 0.000 1.012 265 R CB 0.354 30.365 30.300 -0.481 0.000 1.267 265 R HN 0.087 nan 8.270 nan 0.000 0.473 266 c N 0.436 118.993 118.600 -0.072 0.000 2.459 266 c HA 0.649 5.214 4.570 -0.009 0.000 0.374 266 c C -0.492 173.571 174.090 -0.045 0.000 1.241 266 c CA -0.170 56.224 56.329 0.107 0.000 2.352 266 c CB -0.316 42.274 42.510 0.134 0.000 2.490 266 c HN 0.531 nan 8.230 nan 0.000 0.583 267 F N 0.011 120.014 119.950 0.089 0.000 2.740 267 F HA 0.373 4.894 4.527 -0.009 0.000 0.357 267 F C 1.570 177.430 175.800 0.100 0.000 1.141 267 F CA -0.484 57.568 58.000 0.086 0.000 1.044 267 F CB 0.726 39.774 39.000 0.080 0.000 1.430 267 F HN 0.550 nan 8.300 nan 0.000 0.518 268 S N -0.862 115.014 115.700 0.292 0.000 2.474 268 S HA 0.039 4.504 4.470 -0.009 0.000 0.235 268 S C 0.237 174.937 174.600 0.167 0.000 0.997 268 S CA 0.685 58.996 58.200 0.186 0.000 0.949 268 S CB -0.249 63.042 63.200 0.151 0.000 0.766 268 S HN 0.509 nan 8.310 nan 0.000 0.517 269 Q N 0.598 120.516 119.800 0.197 0.000 2.456 269 Q HA 0.528 4.863 4.340 -0.009 0.000 0.283 269 Q C -3.156 172.955 176.000 0.185 0.000 1.084 269 Q CA -2.434 53.454 55.803 0.143 0.000 0.801 269 Q CB 1.514 30.307 28.738 0.091 0.000 1.434 269 Q HN 0.017 nan 8.270 nan 0.000 0.419 270 P HA -0.001 nan 4.420 nan 0.000 0.261 270 P C -0.556 176.927 177.300 0.305 0.000 1.173 270 P CA 0.371 63.620 63.100 0.249 0.000 0.760 270 P CB 0.445 32.223 31.700 0.131 0.000 0.783 271 R N 2.636 123.347 120.500 0.352 0.000 2.338 271 R HA 0.277 4.612 4.340 -0.009 0.000 0.317 271 R C -0.594 175.837 176.300 0.218 0.000 0.968 271 R CA -0.408 55.822 56.100 0.217 0.000 0.849 271 R CB 0.321 30.689 30.300 0.114 0.000 1.128 271 R HN 0.534 nan 8.270 nan 0.000 0.448 272 H N 5.871 124.976 119.070 0.058 0.000 2.597 272 H HA 0.232 4.782 4.556 -0.009 0.000 0.303 272 H C 0.395 175.661 175.328 -0.104 0.000 1.057 272 H CA -0.414 55.574 56.048 -0.100 0.000 1.261 272 H CB 0.880 30.676 29.762 0.056 0.000 1.397 272 H HN 0.670 nan 8.280 nan 0.000 0.461 273 I N 2.811 123.236 120.570 -0.242 0.000 2.385 273 I HA -0.140 4.025 4.170 -0.009 0.000 0.244 273 I C 1.381 177.311 176.117 -0.313 0.000 1.089 273 I CA 0.417 61.554 61.300 -0.272 0.000 1.410 273 I CB -0.084 37.725 38.000 -0.319 0.000 1.117 273 I HN 0.501 nan 8.210 nan 0.000 0.429 274 S N 1.436 116.937 115.700 -0.331 0.000 4.117 274 S HA 0.134 4.599 4.470 -0.009 0.000 0.191 274 S C 1.136 175.546 174.600 -0.318 0.000 1.308 274 S CA -0.392 57.687 58.200 -0.202 0.000 0.906 274 S CB -0.352 62.833 63.200 -0.024 0.000 1.565 274 S HN 0.107 nan 8.310 nan 0.000 0.439 275 V N 0.772 120.496 119.914 -0.317 0.000 2.358 275 V HA 0.074 4.189 4.120 -0.009 0.000 0.246 275 V C 1.474 177.576 176.094 0.014 0.000 1.047 275 V CA 1.609 63.796 62.300 -0.188 0.000 1.035 275 V CB -0.778 30.979 31.823 -0.109 0.000 0.658 275 V HN 0.911 nan 8.190 nan 0.000 0.452 276 A N 0.356 123.211 122.820 0.058 0.000 2.409 276 A HA 0.735 5.050 4.320 -0.009 0.000 0.300 276 A C -0.550 177.117 177.584 0.139 0.000 1.273 276 A CA -0.376 51.754 52.037 0.156 0.000 0.774 276 A CB 0.483 19.628 19.000 0.242 0.000 1.144 276 A HN 0.321 nan 8.150 nan 0.000 0.472 277 M N 2.253 121.845 119.600 -0.012 0.000 2.238 277 M HA 0.211 4.686 4.480 -0.009 0.000 0.350 277 M C 0.939 176.887 176.300 -0.587 0.000 1.138 277 M CA -0.678 54.486 55.300 -0.227 0.000 1.040 277 M CB 1.617 34.069 32.600 -0.247 0.000 1.639 277 M HN 0.854 nan 8.290 nan 0.000 0.451 278 D N 2.992 122.855 120.400 -0.896 0.000 2.133 278 D HA -0.273 4.361 4.640 -0.009 0.000 0.195 278 D C 1.347 177.290 176.300 -0.595 0.000 0.997 278 D CA 1.872 55.151 54.000 -1.201 0.000 0.840 278 D CB -0.368 39.972 40.800 -0.766 0.000 0.947 278 D HN 0.730 nan 8.370 nan 0.000 0.452 279 K N -0.287 119.829 120.400 -0.473 0.000 2.442 279 K HA -0.099 4.215 4.320 -0.009 0.000 0.198 279 K C 0.884 177.298 176.600 -0.310 0.000 1.044 279 K CA 0.855 56.901 56.287 -0.403 0.000 0.948 279 K CB -0.552 31.647 32.500 -0.502 0.000 0.762 279 K HN 0.294 nan 8.250 nan 0.000 0.472 280 F N 0.691 120.509 119.950 -0.220 0.000 2.855 280 F HA 0.312 4.833 4.527 -0.010 0.000 0.317 280 F C 0.835 176.544 175.800 -0.152 0.000 1.169 280 F CA -0.451 57.445 58.000 -0.174 0.000 1.299 280 F CB 1.365 40.245 39.000 -0.200 0.000 0.962 280 F HN 0.263 nan 8.300 nan 0.000 0.506 281 G N 0.097 108.878 108.800 -0.031 0.000 2.179 281 G HA2 -0.378 3.576 3.960 -0.009 0.000 0.257 281 G HA3 -0.378 3.576 3.960 -0.009 0.000 0.257 281 G C 0.402 175.383 174.900 0.134 0.000 1.010 281 G CA 0.266 45.375 45.100 0.015 0.000 0.736 281 G HN 0.556 nan 8.290 nan 0.000 0.513 282 F N -1.198 118.778 119.950 0.043 0.000 3.018 282 F HA -0.242 4.280 4.527 -0.008 0.000 0.287 282 F C 1.008 176.823 175.800 0.025 0.000 0.813 282 F CA 1.336 59.350 58.000 0.025 0.000 1.209 282 F CB -1.744 37.260 39.000 0.007 0.000 1.321 282 F HN 1.164 nan 8.300 nan 0.000 0.477 283 S N -0.058 115.737 115.700 0.158 0.000 2.571 283 S HA 0.650 5.114 4.470 -0.009 0.000 0.284 283 S C -0.581 174.030 174.600 0.018 0.000 1.128 283 S CA -1.148 57.105 58.200 0.088 0.000 0.970 283 S CB 2.060 65.294 63.200 0.057 0.000 1.039 283 S HN 0.291 nan 8.310 nan 0.000 0.485 284 L N 4.333 125.558 121.223 0.004 0.000 2.628 284 L HA 0.281 4.616 4.340 -0.009 0.000 0.274 284 L C -1.546 175.198 176.870 -0.210 0.000 1.209 284 L CA -0.929 53.871 54.840 -0.067 0.000 0.930 284 L CB -0.036 42.033 42.059 0.016 0.000 1.183 284 L HN 0.580 nan 8.230 nan 0.000 0.492 285 P HA -0.093 nan 4.420 nan 0.000 0.218 285 P C -1.557 175.652 177.300 -0.152 0.000 1.148 285 P CA 1.318 64.113 63.100 -0.508 0.000 0.822 285 P CB -0.003 31.124 31.700 -0.955 0.000 0.784 286 Y N -7.947 112.274 120.300 -0.130 0.000 2.583 286 Y HA 0.269 4.814 4.550 -0.009 0.000 0.330 286 Y C 0.689 176.582 175.900 -0.011 0.000 1.185 286 Y CA -1.178 56.880 58.100 -0.070 0.000 1.107 286 Y CB -0.129 38.276 38.460 -0.092 0.000 1.344 286 Y HN -0.344 nan 8.280 nan 0.000 0.463 287 V N 1.849 121.841 119.914 0.130 0.000 2.660 287 V HA -0.245 3.870 4.120 -0.009 0.000 0.257 287 V C 1.196 177.319 176.094 0.047 0.000 1.088 287 V CA 2.844 65.194 62.300 0.083 0.000 1.106 287 V CB -0.316 31.553 31.823 0.077 0.000 0.686 287 V HN 0.887 nan 8.190 nan 0.000 0.481 288 Q N -0.874 118.934 119.800 0.013 0.000 2.201 288 Q HA 0.071 4.406 4.340 -0.009 0.000 0.236 288 Q C -0.028 175.765 176.000 -0.345 0.000 0.857 288 Q CA -0.661 54.876 55.803 -0.443 0.000 1.025 288 Q CB -0.450 27.623 28.738 -1.109 0.000 1.124 288 Q HN 0.670 nan 8.270 nan 0.000 0.473 289 Y N 0.705 120.720 120.300 -0.474 0.000 2.402 289 Y HA 0.241 4.785 4.550 -0.009 0.000 0.333 289 Y C -0.587 175.072 175.900 -0.402 0.000 1.076 289 Y CA -0.762 56.951 58.100 -0.645 0.000 1.299 289 Y CB 0.512 38.439 38.460 -0.889 0.000 1.197 289 Y HN 0.134 nan 8.280 nan 0.000 0.517 290 F N 4.983 124.301 119.950 -1.054 0.000 2.815 290 F HA 0.492 5.014 4.527 -0.010 0.000 0.323 290 F C 0.484 175.798 175.800 -0.811 0.000 1.151 290 F CA -0.555 56.870 58.000 -0.958 0.000 1.191 290 F CB -0.013 38.740 39.000 -0.411 0.000 1.069 290 F HN 0.601 nan 8.300 nan 0.000 0.514 291 G N -0.380 107.677 108.800 -1.237 0.000 2.502 291 G HA2 0.483 4.438 3.960 -0.009 0.000 0.305 291 G HA3 0.483 4.438 3.960 -0.009 0.000 0.305 291 G C 0.639 175.465 174.900 -0.123 0.000 1.190 291 G CA 0.154 44.860 45.100 -0.657 0.000 0.933 291 G HN 0.847 nan 8.290 nan 0.000 0.503 292 G N -1.489 107.321 108.800 0.015 0.000 4.257 292 G HA2 -0.115 3.839 3.960 -0.009 0.000 0.270 292 G HA3 -0.115 3.839 3.960 -0.009 0.000 0.270 292 G C -0.179 174.754 174.900 0.055 0.000 1.717 292 G CA 0.414 45.578 45.100 0.107 0.000 1.170 292 G HN 1.711 nan 8.290 nan 0.000 0.642 293 V N 1.752 121.677 119.914 0.020 0.000 2.623 293 V HA 0.752 4.867 4.120 -0.009 0.000 0.304 293 V C -0.001 176.027 176.094 -0.111 0.000 1.054 293 V CA 0.212 62.494 62.300 -0.030 0.000 0.882 293 V CB 1.547 33.335 31.823 -0.057 0.000 1.002 293 V HN 1.672 nan 8.190 nan 0.000 0.424 294 S N 2.716 118.361 115.700 -0.092 0.000 2.618 294 S HA 0.987 5.452 4.470 -0.009 0.000 0.277 294 S C -0.706 173.966 174.600 0.121 0.000 1.138 294 S CA -0.474 57.648 58.200 -0.129 0.000 0.844 294 S CB 2.389 65.235 63.200 -0.590 0.000 1.127 294 S HN 1.566 nan 8.310 nan 0.000 0.474 295 A N 0.789 123.733 122.820 0.206 0.000 2.393 295 A HA 0.846 5.161 4.320 -0.009 0.000 0.306 295 A C -1.642 176.202 177.584 0.434 0.000 1.050 295 A CA -0.602 51.608 52.037 0.288 0.000 0.724 295 A CB 1.047 20.152 19.000 0.175 0.000 1.248 295 A HN 0.720 nan 8.150 nan 0.000 0.424 296 L N 1.434 122.971 121.223 0.523 0.000 2.431 296 L HA 0.560 4.895 4.340 -0.009 0.000 0.266 296 L C 0.734 177.896 176.870 0.487 0.000 0.978 296 L CA -0.056 55.097 54.840 0.523 0.000 0.822 296 L CB 2.289 44.738 42.059 0.649 0.000 1.310 296 L HN 0.869 nan 8.230 nan 0.000 0.409 297 S N 1.400 117.335 115.700 0.392 0.000 2.593 297 S HA 0.186 4.650 4.470 -0.009 0.000 0.269 297 S C 1.125 176.006 174.600 0.468 0.000 1.334 297 S CA -0.198 58.226 58.200 0.373 0.000 1.015 297 S CB 0.812 64.174 63.200 0.269 0.000 0.912 297 S HN 0.724 nan 8.310 nan 0.000 0.541 298 K N 0.447 121.169 120.400 0.537 0.000 2.074 298 K HA -0.211 4.104 4.320 -0.009 0.000 0.209 298 K C 1.992 178.824 176.600 0.386 0.000 1.048 298 K CA 1.650 58.294 56.287 0.595 0.000 0.926 298 K CB -0.239 32.611 32.500 0.584 0.000 0.713 298 K HN 0.608 nan 8.250 nan 0.000 0.444 299 Q N 0.728 120.698 119.800 0.283 0.000 2.050 299 Q HA -0.181 4.153 4.340 -0.009 0.000 0.202 299 Q C 2.155 178.249 176.000 0.157 0.000 0.980 299 Q CA 1.610 57.529 55.803 0.192 0.000 0.840 299 Q CB -0.286 28.542 28.738 0.149 0.000 0.898 299 Q HN 0.495 nan 8.270 nan 0.000 0.424 300 Q N -0.518 119.394 119.800 0.187 0.000 2.061 300 Q HA -0.171 4.164 4.340 -0.009 0.000 0.204 300 Q C 1.881 177.947 176.000 0.109 0.000 0.984 300 Q CA 1.498 57.391 55.803 0.150 0.000 0.846 300 Q CB -0.273 28.588 28.738 0.204 0.000 0.902 300 Q HN 0.262 nan 8.270 nan 0.000 0.421 301 F N 0.836 120.780 119.950 -0.010 0.000 2.095 301 F HA -0.219 4.302 4.527 -0.010 0.000 0.298 301 F C 1.757 177.380 175.800 -0.296 0.000 1.104 301 F CA 1.336 59.196 58.000 -0.233 0.000 1.232 301 F CB -0.102 38.597 39.000 -0.502 0.000 0.987 301 F HN -0.002 nan 8.300 nan 0.000 0.475 302 L N -0.939 120.234 121.223 -0.083 0.000 2.046 302 L HA -0.240 4.095 4.340 -0.009 0.000 0.208 302 L C 2.729 179.523 176.870 -0.127 0.000 1.077 302 L CA 1.495 56.277 54.840 -0.096 0.000 0.747 302 L CB -1.191 40.912 42.059 0.073 0.000 0.896 302 L HN 0.232 nan 8.230 nan 0.000 0.432 303 S N 1.106 116.762 115.700 -0.073 0.000 2.380 303 S HA -0.212 4.253 4.470 -0.009 0.000 0.229 303 S C 1.730 176.266 174.600 -0.107 0.000 1.043 303 S CA 1.767 59.930 58.200 -0.061 0.000 1.038 303 S CB -0.390 62.797 63.200 -0.021 0.000 0.872 303 S HN 0.547 nan 8.310 nan 0.000 0.456 304 I N -1.498 118.964 120.570 -0.180 0.000 3.810 304 I HA 0.383 4.548 4.170 -0.009 0.000 0.322 304 I C 0.480 176.450 176.117 -0.245 0.000 1.288 304 I CA 0.355 61.545 61.300 -0.183 0.000 1.143 304 I CB -0.660 37.237 38.000 -0.172 0.000 1.012 304 I HN 0.289 nan 8.210 nan 0.000 0.423 305 N N 2.162 120.689 118.700 -0.287 0.000 2.754 305 N HA -0.147 4.588 4.740 -0.009 0.000 0.248 305 N C 0.541 175.787 175.510 -0.440 0.000 1.093 305 N CA 1.006 53.890 53.050 -0.277 0.000 0.699 305 N CB -1.247 37.145 38.487 -0.159 0.000 1.016 305 N HN 1.038 nan 8.380 nan 0.000 0.552 306 G N -1.388 106.865 108.800 -0.912 0.000 2.569 306 G HA2 -0.281 3.673 3.960 -0.009 0.000 0.259 306 G HA3 -0.281 3.673 3.960 -0.009 0.000 0.259 306 G C -0.010 174.507 174.900 -0.638 0.000 1.263 306 G CA 0.020 44.210 45.100 -1.516 0.000 0.928 306 G HN 0.427 nan 8.290 nan 0.000 0.572 307 F N 1.933 121.597 119.950 -0.476 0.000 2.497 307 F HA 0.545 5.066 4.527 -0.010 0.000 0.331 307 F C -1.458 174.241 175.800 -0.169 0.000 1.060 307 F CA -2.010 55.821 58.000 -0.281 0.000 0.989 307 F CB 2.328 41.193 39.000 -0.224 0.000 1.245 307 F HN 0.323 nan 8.300 nan 0.000 0.486 308 P HA 0.046 nan 4.420 nan 0.000 0.271 308 P C -0.781 176.558 177.300 0.064 0.000 1.216 308 P CA -0.132 63.032 63.100 0.106 0.000 0.776 308 P CB 0.938 32.786 31.700 0.247 0.000 0.881 309 N N 1.881 120.598 118.700 0.027 0.000 2.236 309 N HA 0.031 4.766 4.740 -0.009 0.000 0.196 309 N C 0.508 175.937 175.510 -0.135 0.000 1.114 309 N CA 0.336 53.331 53.050 -0.091 0.000 0.859 309 N CB -0.015 38.439 38.487 -0.055 0.000 0.982 309 N HN 0.514 nan 8.380 nan 0.000 0.493 310 N N -0.643 118.089 118.700 0.053 0.000 2.236 310 N HA 0.095 4.830 4.740 -0.009 0.000 0.196 310 N C 0.509 176.163 175.510 0.240 0.000 1.114 310 N CA -0.086 53.056 53.050 0.153 0.000 0.859 310 N CB 0.248 38.842 38.487 0.179 0.000 0.982 310 N HN 0.107 nan 8.380 nan 0.000 0.493 311 Y N -0.352 120.000 120.300 0.087 0.000 2.395 311 Y HA -0.066 4.480 4.550 -0.007 0.000 0.293 311 Y C 0.440 176.550 175.900 0.351 0.000 1.123 311 Y CA 0.478 58.703 58.100 0.209 0.000 1.227 311 Y CB -0.069 38.417 38.460 0.045 0.000 1.012 311 Y HN 0.026 nan 8.280 nan 0.000 0.552 312 W N -1.200 120.219 121.300 0.198 0.000 2.152 312 W HA -0.331 4.341 4.660 0.021 0.000 0.285 312 W C 1.945 178.451 176.519 -0.022 0.000 1.275 312 W CA 1.265 58.612 57.345 0.004 0.000 1.220 312 W CB -1.470 27.896 29.460 -0.156 0.000 0.889 312 W HN 0.010 nan 8.180 nan 0.000 0.529 313 G N -1.072 107.781 108.800 0.089 0.000 3.805 313 G HA2 0.169 4.124 3.960 -0.009 0.000 0.290 313 G HA3 0.169 4.124 3.960 -0.009 0.000 0.290 313 G C 0.176 175.086 174.900 0.017 0.000 1.077 313 G CA -0.131 44.996 45.100 0.045 0.000 0.852 313 G HN 0.339 nan 8.290 nan 0.000 0.531 314 W N 1.163 122.557 121.300 0.157 0.000 2.800 314 W HA 0.286 4.932 4.660 -0.023 0.000 0.249 314 W C 1.223 177.746 176.519 0.006 0.000 1.294 314 W CA 1.280 58.678 57.345 0.088 0.000 1.402 314 W CB 0.106 29.605 29.460 0.065 0.000 1.126 314 W HN 0.438 nan 8.180 nan 0.000 0.652 315 G N -0.730 108.147 108.800 0.128 0.000 2.788 315 G HA2 0.269 4.224 3.960 -0.009 0.000 0.686 315 G HA3 0.269 4.224 3.960 -0.009 0.000 0.686 315 G C 0.444 174.887 174.900 -0.762 0.000 1.147 315 G CA -0.349 44.608 45.100 -0.238 0.000 0.755 315 G HN 0.813 nan 8.290 nan 0.000 0.634 316 G N 0.773 109.074 108.800 -0.830 0.000 2.184 316 G HA2 -0.059 3.895 3.960 -0.009 0.000 0.206 316 G HA3 -0.059 3.895 3.960 -0.009 0.000 0.206 316 G C 1.194 175.649 174.900 -0.742 0.000 0.995 316 G CA 1.156 45.789 45.100 -0.778 0.000 0.651 316 G HN 2.057 nan 8.290 nan 0.000 0.511 317 E N 2.086 121.840 120.200 -0.743 0.000 2.153 317 E HA -0.176 4.168 4.350 -0.009 0.000 0.194 317 E C 1.738 178.017 176.600 -0.535 0.000 0.988 317 E CA 1.844 57.727 56.400 -0.863 0.000 0.811 317 E CB -0.622 28.805 29.700 -0.455 0.000 0.746 317 E HN 0.588 nan 8.360 nan 0.000 0.466 318 D N 1.326 121.520 120.400 -0.342 0.000 2.178 318 D HA -0.185 4.450 4.640 -0.009 0.000 0.202 318 D C 1.217 177.430 176.300 -0.145 0.000 0.974 318 D CA 1.014 54.868 54.000 -0.243 0.000 0.841 318 D CB -0.440 40.221 40.800 -0.233 0.000 0.953 318 D HN 0.144 nan 8.370 nan 0.000 0.478 319 D N 0.653 120.990 120.400 -0.105 0.000 2.234 319 D HA -0.121 4.513 4.640 -0.009 0.000 0.205 319 D C 1.669 177.962 176.300 -0.012 0.000 0.962 319 D CA 0.577 54.580 54.000 0.005 0.000 0.855 319 D CB -0.061 40.805 40.800 0.109 0.000 0.951 319 D HN 0.364 nan 8.370 nan 0.000 0.500 320 D N 0.993 121.297 120.400 -0.160 0.000 2.123 320 D HA -0.087 4.548 4.640 -0.009 0.000 0.200 320 D C 2.290 178.532 176.300 -0.097 0.000 0.976 320 D CA 0.383 54.327 54.000 -0.094 0.000 0.831 320 D CB 0.175 40.818 40.800 -0.261 0.000 0.974 320 D HN 0.169 nan 8.370 nan 0.000 0.469 321 I N 0.205 120.647 120.570 -0.214 0.000 2.226 321 I HA -0.280 3.885 4.170 -0.009 0.000 0.245 321 I C 2.448 178.414 176.117 -0.251 0.000 1.100 321 I CA 0.918 62.054 61.300 -0.272 0.000 1.374 321 I CB -0.408 37.303 38.000 -0.481 0.000 1.057 321 I HN 0.099 nan 8.210 nan 0.000 0.413 322 Y N 2.193 122.291 120.300 -0.338 0.000 2.145 322 Y HA -0.290 4.254 4.550 -0.009 0.000 0.286 322 Y C 2.424 178.153 175.900 -0.285 0.000 1.145 322 Y CA 1.757 59.614 58.100 -0.405 0.000 1.148 322 Y CB -0.247 38.048 38.460 -0.275 0.000 0.981 322 Y HN 0.188 nan 8.280 nan 0.000 0.507 323 N N 0.542 119.257 118.700 0.026 0.000 2.104 323 N HA -0.180 4.555 4.740 -0.009 0.000 0.190 323 N C 1.844 177.288 175.510 -0.110 0.000 1.024 323 N CA 1.692 54.703 53.050 -0.064 0.000 0.853 323 N CB -0.428 38.127 38.487 0.114 0.000 1.008 323 N HN 0.453 nan 8.380 nan 0.000 0.424 324 R N 0.602 121.082 120.500 -0.034 0.000 2.081 324 R HA 0.002 4.336 4.340 -0.009 0.000 0.235 324 R C 2.300 178.538 176.300 -0.105 0.000 1.131 324 R CA 0.781 56.891 56.100 0.015 0.000 0.960 324 R CB -0.410 29.862 30.300 -0.047 0.000 0.856 324 R HN 0.241 nan 8.270 nan 0.000 0.436 325 L N 0.128 121.179 121.223 -0.287 0.000 2.042 325 L HA -0.182 4.152 4.340 -0.009 0.000 0.210 325 L C 2.738 179.398 176.870 -0.351 0.000 1.076 325 L CA 1.350 55.979 54.840 -0.350 0.000 0.749 325 L CB -0.782 40.938 42.059 -0.566 0.000 0.893 325 L HN 0.258 nan 8.230 nan 0.000 0.432 326 A N 0.227 122.747 122.820 -0.500 0.000 1.883 326 A HA -0.222 4.093 4.320 -0.009 0.000 0.217 326 A C 2.099 179.471 177.584 -0.353 0.000 1.186 326 A CA 1.628 53.368 52.037 -0.494 0.000 0.624 326 A CB -0.965 17.655 19.000 -0.633 0.000 0.822 326 A HN 0.322 nan 8.150 nan 0.000 0.444 327 F N -0.496 119.372 119.950 -0.137 0.000 2.171 327 F HA -0.095 4.426 4.527 -0.009 0.000 0.300 327 F C 2.083 177.830 175.800 -0.089 0.000 1.090 327 F CA 0.841 58.785 58.000 -0.094 0.000 1.293 327 F CB 0.064 39.016 39.000 -0.081 0.000 1.013 327 F HN 0.028 nan 8.300 nan 0.000 0.486 328 R N 0.803 121.344 120.500 0.068 0.000 2.547 328 R HA 0.160 4.495 4.340 -0.009 0.000 0.258 328 R C 1.098 177.387 176.300 -0.019 0.000 1.115 328 R CA 0.533 56.644 56.100 0.018 0.000 1.152 328 R CB -0.770 29.523 30.300 -0.011 0.000 1.221 328 R HN 0.352 nan 8.270 nan 0.000 0.539 329 G N 1.468 110.245 108.800 -0.038 0.000 2.258 329 G HA2 -0.320 3.634 3.960 -0.009 0.000 0.274 329 G HA3 -0.320 3.634 3.960 -0.009 0.000 0.274 329 G C 0.237 175.095 174.900 -0.070 0.000 1.021 329 G CA 0.724 45.791 45.100 -0.054 0.000 0.798 329 G HN 0.288 nan 8.290 nan 0.000 0.507 330 M N -0.348 119.186 119.600 -0.109 0.000 2.679 330 M HA 0.668 5.143 4.480 -0.009 0.000 0.287 330 M C 0.932 177.137 176.300 -0.159 0.000 1.202 330 M CA -0.092 55.147 55.300 -0.102 0.000 0.911 330 M CB 1.849 34.391 32.600 -0.096 0.000 1.556 330 M HN 0.488 nan 8.290 nan 0.000 0.511 331 S N -0.755 114.869 115.700 -0.126 0.000 2.971 331 S HA 0.785 5.250 4.470 -0.009 0.000 0.320 331 S C -1.025 173.504 174.600 -0.118 0.000 1.111 331 S CA -0.871 57.243 58.200 -0.142 0.000 0.870 331 S CB 1.338 64.501 63.200 -0.061 0.000 1.331 331 S HN 0.425 nan 8.310 nan 0.000 0.635 332 V N 1.674 121.565 119.914 -0.040 0.000 2.409 332 V HA 0.670 4.784 4.120 -0.009 0.000 0.291 332 V C -0.027 176.122 176.094 0.091 0.000 1.020 332 V CA -0.508 61.824 62.300 0.054 0.000 0.848 332 V CB 1.286 33.195 31.823 0.143 0.000 0.990 332 V HN 0.927 nan 8.190 nan 0.000 0.430 333 S N 5.977 121.731 115.700 0.090 0.000 2.554 333 S HA 0.755 5.219 4.470 -0.009 0.000 0.278 333 S C -0.381 174.200 174.600 -0.032 0.000 1.242 333 S CA -0.586 57.614 58.200 0.000 0.000 1.051 333 S CB 0.636 63.796 63.200 -0.068 0.000 0.986 333 S HN 0.742 nan 8.310 nan 0.000 0.502 334 R N 2.392 122.843 120.500 -0.082 0.000 2.707 334 R HA 0.501 4.836 4.340 -0.009 0.000 0.272 334 R C -2.708 173.516 176.300 -0.127 0.000 1.011 334 R CA -1.665 54.386 56.100 -0.082 0.000 0.893 334 R CB 1.910 32.227 30.300 0.029 0.000 1.233 334 R HN 0.533 nan 8.270 nan 0.000 0.464 335 P HA 0.049 nan 4.420 nan 0.000 0.278 335 P C -0.893 176.385 177.300 -0.038 0.000 1.266 335 P CA -0.572 62.479 63.100 -0.082 0.000 0.807 335 P CB 0.608 32.274 31.700 -0.057 0.000 1.094 336 N N 0.117 118.804 118.700 -0.021 0.000 2.307 336 N HA -0.086 4.648 4.740 -0.009 0.000 0.230 336 N C 0.962 176.468 175.510 -0.008 0.000 1.297 336 N CA 0.399 53.442 53.050 -0.012 0.000 0.884 336 N CB 0.652 39.129 38.487 -0.016 0.000 1.115 336 N HN 0.412 nan 8.380 nan 0.000 0.436 337 A N 1.951 124.770 122.820 -0.002 0.000 2.066 337 A HA 0.012 4.326 4.320 -0.009 0.000 0.218 337 A C 2.181 179.762 177.584 -0.004 0.000 1.157 337 A CA 1.017 53.059 52.037 0.008 0.000 0.670 337 A CB -0.297 18.714 19.000 0.019 0.000 0.804 337 A HN 0.498 nan 8.150 nan 0.000 0.453 338 V N -0.256 119.642 119.914 -0.027 0.000 2.446 338 V HA -0.114 4.000 4.120 -0.009 0.000 0.244 338 V C 2.271 178.348 176.094 -0.029 0.000 1.039 338 V CA 1.449 63.716 62.300 -0.055 0.000 1.045 338 V CB -0.475 31.308 31.823 -0.067 0.000 0.681 338 V HN 0.553 nan 8.190 nan 0.000 0.459 339 I N 1.124 121.687 120.570 -0.011 0.000 2.493 339 I HA -0.095 4.069 4.170 -0.009 0.000 0.254 339 I C 2.128 178.266 176.117 0.035 0.000 1.160 339 I CA 1.493 62.806 61.300 0.021 0.000 1.445 339 I CB -0.477 37.539 38.000 0.027 0.000 1.086 339 I HN 0.421 nan 8.210 nan 0.000 0.433 340 G N 1.162 109.973 108.800 0.020 0.000 3.327 340 G HA2 0.036 3.990 3.960 -0.009 0.000 0.240 340 G HA3 0.036 3.990 3.960 -0.009 0.000 0.240 340 G C 0.439 175.372 174.900 0.054 0.000 1.222 340 G CA -0.313 44.797 45.100 0.018 0.000 0.871 340 G HN 0.219 nan 8.290 nan 0.000 0.525 341 K N -0.123 120.326 120.400 0.082 0.000 2.295 341 K HA 0.453 4.768 4.320 -0.009 0.000 0.270 341 K C -0.600 176.097 176.600 0.161 0.000 1.011 341 K CA -0.104 56.294 56.287 0.185 0.000 0.953 341 K CB 1.045 33.620 32.500 0.125 0.000 0.956 341 K HN 0.115 nan 8.250 nan 0.000 0.477 342 C N 1.430 120.846 119.300 0.193 0.000 3.170 342 C HA 0.437 4.892 4.460 -0.009 0.000 0.319 342 C C -0.600 174.412 174.990 0.036 0.000 1.260 342 C CA -1.066 58.007 59.018 0.090 0.000 1.374 342 C CB 1.874 29.646 27.740 0.053 0.000 1.739 342 C HN 0.813 nan 8.230 nan 0.000 0.479 343 R N 1.376 121.892 120.500 0.027 0.000 2.732 343 R HA 0.687 5.022 4.340 -0.009 0.000 0.278 343 R C -0.626 175.684 176.300 0.017 0.000 0.976 343 R CA -0.617 55.493 56.100 0.017 0.000 0.963 343 R CB 1.944 32.309 30.300 0.109 0.000 1.150 343 R HN 0.830 nan 8.270 nan 0.000 0.478 344 M N 2.323 121.888 119.600 -0.058 0.000 2.318 344 M HA 0.364 4.839 4.480 -0.009 0.000 0.347 344 M C -0.670 175.499 176.300 -0.218 0.000 1.175 344 M CA -0.223 55.010 55.300 -0.113 0.000 1.075 344 M CB 0.954 33.446 32.600 -0.181 0.000 1.614 344 M HN 0.528 nan 8.290 nan 0.000 0.456 345 I N 5.732 126.082 120.570 -0.367 0.000 2.460 345 I HA 0.116 4.280 4.170 -0.009 0.000 0.297 345 I C -0.249 175.545 176.117 -0.537 0.000 1.139 345 I CA 0.114 60.833 61.300 -0.968 0.000 1.340 345 I CB -0.487 37.120 38.000 -0.655 0.000 1.444 345 I HN 0.687 nan 8.210 nan 0.000 0.557 346 R N 5.876 126.078 120.500 -0.497 0.000 2.295 346 R HA 0.326 4.661 4.340 -0.009 0.000 0.324 346 R C -0.045 176.166 176.300 -0.148 0.000 0.968 346 R CA -0.887 55.114 56.100 -0.165 0.000 0.837 346 R CB 0.735 30.961 30.300 -0.124 0.000 1.133 346 R HN 0.490 nan 8.270 nan 0.000 0.450 347 H N 2.106 121.088 119.070 -0.146 0.000 3.064 347 H HA -0.057 4.494 4.556 -0.008 0.000 0.329 347 H C 0.427 175.725 175.328 -0.049 0.000 1.020 347 H CA 0.149 56.138 56.048 -0.098 0.000 1.402 347 H CB 0.159 29.892 29.762 -0.047 0.000 1.379 347 H HN 0.926 nan 8.280 nan 0.000 0.594 348 S N 3.195 118.865 115.700 -0.051 0.000 3.319 348 S HA -0.328 4.137 4.470 -0.009 0.000 0.619 348 S C 0.155 174.689 174.600 -0.110 0.000 2.833 348 S CA 1.178 59.339 58.200 -0.065 0.000 3.997 348 S CB -0.769 62.394 63.200 -0.061 0.000 0.417 348 S HN 0.950 nan 8.310 nan 0.000 1.244 349 R N 2.271 122.704 120.500 -0.112 0.000 2.288 349 R HA 0.542 4.877 4.340 -0.009 0.000 0.326 349 R C -1.512 174.709 176.300 -0.132 0.000 0.959 349 R CA -0.463 55.580 56.100 -0.095 0.000 0.834 349 R CB 0.932 31.204 30.300 -0.046 0.000 1.157 349 R HN 0.521 nan 8.270 nan 0.000 0.470 350 D N 3.128 123.440 120.400 -0.147 0.000 2.505 350 D HA 0.076 4.711 4.640 -0.009 0.000 0.250 350 D C 0.356 176.606 176.300 -0.083 0.000 1.164 350 D CA -0.603 53.318 54.000 -0.133 0.000 0.870 350 D CB 2.326 43.015 40.800 -0.184 0.000 1.160 350 D HN 0.272 nan 8.370 nan 0.000 0.549 351 K N 2.179 122.546 120.400 -0.055 0.000 2.067 351 K HA -0.019 4.296 4.320 -0.009 0.000 0.203 351 K C 0.191 176.768 176.600 -0.038 0.000 1.048 351 K CA 0.539 56.803 56.287 -0.037 0.000 0.954 351 K CB 0.133 32.622 32.500 -0.018 0.000 0.737 351 K HN 0.124 nan 8.250 nan 0.000 0.444 352 K N 3.079 123.461 120.400 -0.031 0.000 2.189 352 K HA -0.160 4.155 4.320 -0.009 0.000 0.242 352 K C -0.696 175.893 176.600 -0.018 0.000 1.381 352 K CA 0.099 56.375 56.287 -0.018 0.000 1.357 352 K CB -1.146 31.345 32.500 -0.014 0.000 0.735 352 K HN 0.297 nan 8.250 nan 0.000 0.517 353 N N 3.397 122.091 118.700 -0.010 0.000 2.357 353 N HA -0.080 4.655 4.740 -0.009 0.000 0.257 353 N C 0.317 175.848 175.510 0.035 0.000 1.250 353 N CA 0.687 53.739 53.050 0.003 0.000 0.862 353 N CB 0.538 39.040 38.487 0.024 0.000 1.066 353 N HN 0.441 nan 8.380 nan 0.000 0.468 354 E N 2.016 122.251 120.200 0.057 0.000 2.409 354 E HA 0.120 4.465 4.350 -0.009 0.000 0.257 354 E C -1.988 174.700 176.600 0.147 0.000 1.150 354 E CA -1.206 55.254 56.400 0.100 0.000 0.942 354 E CB 0.197 29.957 29.700 0.101 0.000 0.979 354 E HN 0.330 nan 8.360 nan 0.000 0.447 355 P HA 0.004 nan 4.420 nan 0.000 0.268 355 P C -0.822 176.508 177.300 0.051 0.000 1.205 355 P CA 0.020 63.161 63.100 0.069 0.000 0.771 355 P CB 0.414 32.148 31.700 0.057 0.000 0.858 356 N N 3.530 122.210 118.700 -0.033 0.000 2.452 356 N HA 0.141 4.875 4.740 -0.009 0.000 0.266 356 N C -2.013 173.424 175.510 -0.121 0.000 1.175 356 N CA -0.831 52.129 53.050 -0.151 0.000 0.945 356 N CB -0.063 38.339 38.487 -0.143 0.000 1.063 356 N HN 0.356 nan 8.380 nan 0.000 0.472 357 P HA 0.187 nan 4.420 nan 0.000 0.279 357 P C -0.878 176.424 177.300 0.003 0.000 1.239 357 P CA -0.264 62.824 63.100 -0.021 0.000 0.789 357 P CB 1.373 33.126 31.700 0.088 0.000 0.933 358 Q N 1.208 120.937 119.800 -0.118 0.000 2.316 358 Q HA 0.292 4.627 4.340 -0.009 0.000 0.264 358 Q C 0.141 175.892 176.000 -0.415 0.000 0.987 358 Q CA -0.919 54.727 55.803 -0.263 0.000 0.852 358 Q CB 2.217 30.789 28.738 -0.276 0.000 1.287 358 Q HN 0.374 nan 8.270 nan 0.000 0.448 359 R N 2.185 122.301 120.500 -0.639 0.000 2.566 359 R HA -0.032 4.302 4.340 -0.009 0.000 0.273 359 R C -1.194 174.917 176.300 -0.315 0.000 0.981 359 R CA 0.376 56.183 56.100 -0.489 0.000 1.091 359 R CB 0.295 30.100 30.300 -0.824 0.000 0.924 359 R HN 0.352 nan 8.270 nan 0.000 0.411 360 F N 2.798 122.711 119.950 -0.062 0.000 2.410 360 F HA 0.110 4.632 4.527 -0.008 0.000 0.348 360 F C 0.593 176.383 175.800 -0.016 0.000 1.106 360 F CA -0.502 57.491 58.000 -0.012 0.000 1.163 360 F CB 1.037 40.073 39.000 0.061 0.000 1.129 360 F HN 0.534 nan 8.300 nan 0.000 0.516 361 D N 3.268 123.736 120.400 0.113 0.000 2.453 361 D HA 0.174 4.809 4.640 -0.009 0.000 0.223 361 D C 0.284 176.663 176.300 0.132 0.000 1.183 361 D CA -0.029 54.019 54.000 0.080 0.000 0.933 361 D CB 0.238 41.048 40.800 0.016 0.000 1.038 361 D HN 0.265 nan 8.370 nan 0.000 0.513 362 R N 3.640 124.246 120.500 0.176 0.000 2.659 362 R HA 0.132 4.467 4.340 -0.009 0.000 0.418 362 R C 1.181 177.629 176.300 0.247 0.000 1.076 362 R CA -0.346 55.879 56.100 0.208 0.000 1.093 362 R CB -0.368 30.093 30.300 0.269 0.000 1.400 362 R HN 0.462 nan 8.270 nan 0.000 0.583 363 I N 1.070 121.757 120.570 0.195 0.000 2.226 363 I HA -0.190 3.974 4.170 -0.009 0.000 0.245 363 I C 1.929 178.196 176.117 0.251 0.000 1.100 363 I CA 1.749 63.184 61.300 0.225 0.000 1.374 363 I CB 0.040 38.131 38.000 0.151 0.000 1.057 363 I HN 0.194 nan 8.210 nan 0.000 0.413 364 A N -0.147 122.781 122.820 0.181 0.000 1.858 364 A HA -0.306 4.009 4.320 -0.009 0.000 0.216 364 A C 2.487 180.137 177.584 0.109 0.000 1.190 364 A CA 1.981 54.096 52.037 0.129 0.000 0.617 364 A CB -1.405 17.651 19.000 0.094 0.000 0.827 364 A HN 0.702 nan 8.150 nan 0.000 0.443 365 H N -0.010 119.096 119.070 0.058 0.000 2.353 365 H HA -0.135 4.415 4.556 -0.009 0.000 0.298 365 H C 2.016 177.377 175.328 0.055 0.000 1.103 365 H CA 2.187 58.259 56.048 0.040 0.000 1.293 365 H CB -0.202 29.585 29.762 0.043 0.000 1.372 365 H HN 0.444 nan 8.280 nan 0.000 0.501 366 T N 0.758 115.406 114.554 0.156 0.000 2.708 366 T HA -0.138 4.207 4.350 -0.009 0.000 0.266 366 T C 2.058 176.715 174.700 -0.073 0.000 1.037 366 T CA 1.539 63.706 62.100 0.113 0.000 1.146 366 T CB -0.108 68.928 68.868 0.280 0.000 0.865 366 T HN 0.338 nan 8.240 nan 0.000 0.435 367 K N 1.038 121.352 120.400 -0.144 0.000 2.074 367 K HA -0.195 4.119 4.320 -0.009 0.000 0.209 367 K C 2.181 178.578 176.600 -0.339 0.000 1.048 367 K CA 1.665 57.639 56.287 -0.521 0.000 0.926 367 K CB -0.021 32.164 32.500 -0.524 0.000 0.713 367 K HN 0.514 nan 8.250 nan 0.000 0.444 368 E N -0.854 119.204 120.200 -0.237 0.000 2.112 368 E HA -0.106 4.239 4.350 -0.009 0.000 0.190 368 E C 1.764 178.234 176.600 -0.216 0.000 0.979 368 E CA 1.557 57.832 56.400 -0.208 0.000 0.814 368 E CB 0.021 29.614 29.700 -0.177 0.000 0.762 368 E HN 0.467 nan 8.360 nan 0.000 0.460 369 T N -1.560 112.829 114.554 -0.275 0.000 3.044 369 T HA 0.134 4.479 4.350 -0.009 0.000 0.250 369 T C 1.793 176.410 174.700 -0.139 0.000 1.081 369 T CA -0.170 61.792 62.100 -0.230 0.000 1.040 369 T CB 0.118 68.768 68.868 -0.363 0.000 0.962 369 T HN 0.010 nan 8.240 nan 0.000 0.506 370 M N 1.098 120.618 119.600 -0.133 0.000 2.088 370 M HA -0.045 4.430 4.480 -0.009 0.000 0.256 370 M C 1.848 178.095 176.300 -0.088 0.000 1.071 370 M CA 1.899 57.145 55.300 -0.090 0.000 1.097 370 M CB -0.390 32.149 32.600 -0.101 0.000 1.315 370 M HN 0.299 nan 8.290 nan 0.000 0.406 371 L N -0.352 120.810 121.223 -0.101 0.000 2.362 371 L HA -0.126 4.209 4.340 -0.009 0.000 0.219 371 L C 2.337 179.169 176.870 -0.064 0.000 1.134 371 L CA 1.239 56.029 54.840 -0.083 0.000 0.807 371 L CB -0.486 41.522 42.059 -0.086 0.000 0.927 371 L HN 0.505 nan 8.230 nan 0.000 0.447 372 S N -3.252 112.411 115.700 -0.062 0.000 2.512 372 S HA 0.040 4.505 4.470 -0.009 0.000 0.216 372 S C 0.407 174.994 174.600 -0.023 0.000 1.006 372 S CA -0.396 57.780 58.200 -0.041 0.000 0.915 372 S CB 0.189 63.364 63.200 -0.043 0.000 0.824 372 S HN 0.256 nan 8.310 nan 0.000 0.497 373 D N 0.415 120.800 120.400 -0.024 0.000 2.462 373 D HA 0.666 5.301 4.640 -0.009 0.000 0.245 373 D C 0.204 176.500 176.300 -0.007 0.000 1.122 373 D CA 0.258 54.260 54.000 0.003 0.000 0.864 373 D CB 1.006 41.822 40.800 0.026 0.000 1.098 373 D HN 0.377 nan 8.370 nan 0.000 0.541 374 G N 2.140 110.934 108.800 -0.011 0.000 2.513 374 G HA2 -0.056 3.899 3.960 -0.009 0.000 0.182 374 G HA3 -0.056 3.899 3.960 -0.009 0.000 0.182 374 G C 0.109 174.988 174.900 -0.035 0.000 1.190 374 G CA -0.207 44.866 45.100 -0.044 0.000 0.987 374 G HN 0.390 nan 8.290 nan 0.000 0.479 375 L N 1.707 122.883 121.223 -0.078 0.000 2.042 375 L HA -0.004 4.331 4.340 -0.009 0.000 0.210 375 L C 2.586 179.478 176.870 0.035 0.000 1.076 375 L CA 3.006 57.840 54.840 -0.010 0.000 0.749 375 L CB -0.895 41.137 42.059 -0.046 0.000 0.893 375 L HN 0.702 nan 8.230 nan 0.000 0.432 376 N N -1.768 116.937 118.700 0.007 0.000 2.512 376 N HA -0.094 4.640 4.740 -0.009 0.000 0.183 376 N C 1.206 176.734 175.510 0.030 0.000 1.073 376 N CA 1.026 54.089 53.050 0.022 0.000 0.911 376 N CB -0.593 37.895 38.487 0.003 0.000 0.964 376 N HN 0.449 nan 8.380 nan 0.000 0.447 377 S N -1.262 114.457 115.700 0.033 0.000 2.730 377 S HA 0.248 4.713 4.470 -0.009 0.000 0.244 377 S C 0.114 174.755 174.600 0.068 0.000 1.022 377 S CA -0.837 57.388 58.200 0.043 0.000 1.014 377 S CB -0.424 62.796 63.200 0.033 0.000 0.963 377 S HN 0.180 nan 8.310 nan 0.000 0.540 378 L N 4.175 125.450 121.223 0.086 0.000 2.433 378 L HA 0.518 4.852 4.340 -0.009 0.000 0.275 378 L C -0.116 176.865 176.870 0.185 0.000 1.128 378 L CA 0.862 55.784 54.840 0.137 0.000 0.875 378 L CB 0.309 42.464 42.059 0.160 0.000 1.171 378 L HN 0.429 nan 8.230 nan 0.000 0.463 379 T N 2.998 117.671 114.554 0.198 0.000 2.848 379 T HA 0.755 5.100 4.350 -0.009 0.000 0.285 379 T C -0.758 174.100 174.700 0.263 0.000 0.995 379 T CA -0.457 61.737 62.100 0.158 0.000 0.970 379 T CB 1.311 70.233 68.868 0.090 0.000 0.976 379 T HN 0.701 nan 8.240 nan 0.000 0.441 380 Y N 0.066 120.394 120.300 0.047 0.000 2.741 380 Y HA 0.724 5.268 4.550 -0.011 0.000 0.339 380 Y C -1.898 174.031 175.900 0.049 0.000 1.226 380 Y CA -1.753 56.377 58.100 0.051 0.000 1.072 380 Y CB 1.459 39.945 38.460 0.043 0.000 1.331 380 Y HN 0.665 nan 8.280 nan 0.000 0.453 381 M N 2.693 122.344 119.600 0.085 0.000 2.142 381 M HA 0.472 4.947 4.480 -0.009 0.000 0.299 381 M C -1.468 174.919 176.300 0.146 0.000 0.960 381 M CA -0.995 54.309 55.300 0.006 0.000 0.920 381 M CB 2.242 34.862 32.600 0.032 0.000 1.541 381 M HN 0.500 nan 8.290 nan 0.000 0.429 382 V N 5.045 125.037 119.914 0.131 0.000 2.421 382 V HA 0.026 4.141 4.120 -0.009 0.000 0.271 382 V C 1.208 177.372 176.094 0.117 0.000 1.031 382 V CA 0.317 62.728 62.300 0.185 0.000 1.032 382 V CB 0.179 32.108 31.823 0.176 0.000 1.009 382 V HN 0.883 nan 8.190 nan 0.000 0.477 383 L N 3.251 124.547 121.223 0.122 0.000 2.127 383 L HA 0.228 4.562 4.340 -0.009 0.000 0.203 383 L C 1.048 177.968 176.870 0.084 0.000 1.080 383 L CA 1.036 55.932 54.840 0.094 0.000 0.768 383 L CB 0.120 42.238 42.059 0.098 0.000 0.924 383 L HN 0.763 nan 8.230 nan 0.000 0.444 384 E N -0.682 119.576 120.200 0.096 0.000 2.375 384 E HA 0.428 4.773 4.350 -0.009 0.000 0.280 384 E C -1.816 174.838 176.600 0.090 0.000 0.972 384 E CA -0.516 55.932 56.400 0.080 0.000 0.782 384 E CB 2.673 32.419 29.700 0.076 0.000 1.229 384 E HN -0.237 nan 8.360 nan 0.000 0.439 385 V N 3.053 123.007 119.914 0.067 0.000 2.525 385 V HA 0.367 4.482 4.120 -0.009 0.000 0.299 385 V C -1.003 175.102 176.094 0.018 0.000 1.034 385 V CA -0.661 61.681 62.300 0.069 0.000 0.863 385 V CB 1.581 33.448 31.823 0.075 0.000 0.999 385 V HN 0.647 nan 8.190 nan 0.000 0.423 386 Q N 4.429 124.233 119.800 0.007 0.000 2.330 386 Q HA 0.598 4.933 4.340 -0.009 0.000 0.269 386 Q C -0.819 175.086 176.000 -0.159 0.000 1.022 386 Q CA -0.853 54.870 55.803 -0.132 0.000 0.796 386 Q CB 2.584 31.197 28.738 -0.209 0.000 1.271 386 Q HN 0.480 nan 8.270 nan 0.000 0.450 387 R N 2.725 123.090 120.500 -0.226 0.000 2.280 387 R HA 0.291 4.625 4.340 -0.009 0.000 0.326 387 R C -0.973 175.159 176.300 -0.280 0.000 1.080 387 R CA -0.295 55.696 56.100 -0.181 0.000 1.002 387 R CB -0.075 30.152 30.300 -0.122 0.000 1.136 387 R HN 0.595 nan 8.270 nan 0.000 0.509 388 Y N 2.476 122.568 120.300 -0.347 0.000 2.334 388 Y HA 0.177 4.721 4.550 -0.009 0.000 0.325 388 Y C -0.997 174.746 175.900 -0.262 0.000 1.308 388 Y CA -1.931 55.943 58.100 -0.377 0.000 1.389 388 Y CB 0.419 38.434 38.460 -0.742 0.000 1.328 388 Y HN 0.321 nan 8.280 nan 0.000 0.532 389 P HA -0.196 nan 4.420 nan 0.000 0.214 389 P C 0.962 178.263 177.300 0.001 0.000 1.163 389 P CA 1.935 65.033 63.100 -0.004 0.000 0.889 389 P CB 0.187 31.899 31.700 0.020 0.000 0.790 390 L N -4.085 117.185 121.223 0.079 0.000 2.554 390 L HA 0.159 4.493 4.340 -0.009 0.000 0.225 390 L C 0.550 177.695 176.870 0.459 0.000 1.104 390 L CA -0.179 54.779 54.840 0.198 0.000 0.866 390 L CB -0.227 41.996 42.059 0.273 0.000 1.047 390 L HN 0.107 nan 8.230 nan 0.000 0.468 391 Y N -4.475 115.899 120.300 0.124 0.000 2.713 391 Y HA 0.556 5.100 4.550 -0.009 0.000 0.335 391 Y C -0.792 175.111 175.900 0.005 0.000 1.222 391 Y CA -1.359 56.767 58.100 0.045 0.000 1.061 391 Y CB 0.830 39.296 38.460 0.010 0.000 1.314 391 Y HN -0.378 nan 8.280 nan 0.000 0.453 392 T N 2.152 116.690 114.554 -0.026 0.000 2.794 392 T HA 0.385 4.729 4.350 -0.009 0.000 0.280 392 T C -1.133 173.640 174.700 0.121 0.000 0.987 392 T CA -0.841 61.222 62.100 -0.060 0.000 0.993 392 T CB 1.001 69.751 68.868 -0.197 0.000 0.939 392 T HN 0.611 nan 8.240 nan 0.000 0.449 393 K N 4.334 124.826 120.400 0.153 0.000 2.449 393 K HA 0.475 4.789 4.320 -0.009 0.000 0.257 393 K C -0.934 175.768 176.600 0.170 0.000 0.989 393 K CA -0.578 55.834 56.287 0.208 0.000 0.916 393 K CB 0.363 33.037 32.500 0.289 0.000 1.136 393 K HN 0.566 nan 8.250 nan 0.000 0.439 394 I N 4.263 124.934 120.570 0.168 0.000 2.306 394 I HA 0.131 4.296 4.170 -0.009 0.000 0.288 394 I C -0.200 176.008 176.117 0.150 0.000 1.036 394 I CA -0.609 60.787 61.300 0.161 0.000 1.221 394 I CB 1.589 39.694 38.000 0.175 0.000 1.385 394 I HN 0.500 nan 8.210 nan 0.000 0.472 395 T N 6.631 121.275 114.554 0.150 0.000 2.729 395 T HA 0.421 4.766 4.350 -0.009 0.000 0.296 395 T C 0.133 174.923 174.700 0.150 0.000 0.928 395 T CA -0.479 61.713 62.100 0.154 0.000 1.045 395 T CB 0.953 69.911 68.868 0.151 0.000 0.902 395 T HN 0.421 nan 8.240 nan 0.000 0.500 396 V N 0.435 120.438 119.914 0.148 0.000 2.960 396 V HA 0.762 4.877 4.120 -0.009 0.000 0.315 396 V C -0.783 175.404 176.094 0.155 0.000 1.087 396 V CA -1.219 61.184 62.300 0.170 0.000 0.982 396 V CB 2.283 34.201 31.823 0.157 0.000 1.039 396 V HN 0.656 nan 8.190 nan 0.000 0.437 397 D N 1.851 122.356 120.400 0.175 0.000 2.441 397 D HA 0.416 5.051 4.640 -0.009 0.000 0.231 397 D C 0.481 176.892 176.300 0.186 0.000 1.073 397 D CA -0.510 53.583 54.000 0.154 0.000 0.850 397 D CB 1.460 42.336 40.800 0.126 0.000 1.062 397 D HN 0.751 nan 8.370 nan 0.000 0.524 398 I N 1.002 121.676 120.570 0.174 0.000 3.956 398 I HA 0.555 4.720 4.170 -0.009 0.000 0.333 398 I C 0.913 177.194 176.117 0.274 0.000 1.302 398 I CA -0.125 61.286 61.300 0.185 0.000 1.122 398 I CB 0.124 38.158 38.000 0.056 0.000 1.013 398 I HN 0.457 nan 8.210 nan 0.000 0.405 399 G N 1.007 109.975 108.800 0.281 0.000 2.409 399 G HA2 0.053 4.008 3.960 -0.009 0.000 0.421 399 G HA3 0.053 4.008 3.960 -0.009 0.000 0.421 399 G C -0.570 174.481 174.900 0.252 0.000 1.259 399 G CA -0.199 45.081 45.100 0.301 0.000 1.011 399 G HN 0.462 nan 8.290 nan 0.000 0.497 400 T N -0.062 114.501 114.554 0.016 0.000 2.883 400 T HA 0.767 5.112 4.350 -0.009 0.000 0.296 400 T C -2.920 171.337 174.700 -0.739 0.000 1.117 400 T CA -0.701 61.171 62.100 -0.380 0.000 1.006 400 T CB 1.922 70.676 68.868 -0.191 0.000 1.191 400 T HN 0.503 nan 8.240 nan 0.000 0.508 401 P HA 0.402 nan 4.420 nan 0.000 0.275 401 P C -1.065 176.039 177.300 -0.327 0.000 1.228 401 P CA -0.148 62.379 63.100 -0.955 0.000 0.786 401 P CB 0.803 31.975 31.700 -0.880 0.000 0.927 402 S N 0.000 115.622 115.700 -0.131 0.000 2.498 402 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 402 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 402 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517