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 1z9h_1_A DATA FIRST_RESID 100 DATA SEQUENCE LQLTLYQYKT CPFCSKVRAF LDFHALPYQV VEVNPVLRAE IKFSSYRKVP DATA SEQUENCE ILVAQEGESS QQLNDSSVII SALKTYLVSG QPLEEIITYY PAMKAVNDQG DATA SEQUENCE KEVTEFGNKY WLMLNEKEAQ QVYSGKEART EEMKWRQWAD DWLVHLISPN DATA SEQUENCE VYRTPTEALA SFDYIVREGK FGAVEGAVAK YMGAAAMYLI SKRLKSRHRL DATA SEQUENCE QDNVREDLYE AADKWVAAVG KDRPFMGGQK PNLADLAVYG VLRVMEGLDA DATA SEQUENCE FDDLMQHTHI QPWYLRVERA ITEA 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.874 176.870 0.007 0.000 1.165 100 L CA 0.000 54.846 54.840 0.009 0.000 0.813 100 L CB 0.000 42.076 42.059 0.029 0.000 0.961 101 Q N 3.747 123.545 119.800 -0.004 0.000 2.278 101 Q HA 0.521 4.860 4.340 -0.001 0.000 0.257 101 Q C -1.127 174.876 176.000 0.005 0.000 0.928 101 Q CA -0.836 54.968 55.803 0.002 0.000 0.932 101 Q CB 2.664 31.396 28.738 -0.009 0.000 1.221 101 Q HN 0.310 nan 8.270 nan 0.000 0.434 102 L N 2.653 123.898 121.223 0.036 0.000 2.296 102 L HA 0.430 4.769 4.340 -0.001 0.000 0.286 102 L C -0.168 176.741 176.870 0.064 0.000 1.023 102 L CA -0.057 54.815 54.840 0.054 0.000 0.812 102 L CB 1.727 43.845 42.059 0.098 0.000 1.223 102 L HN 0.529 nan 8.230 nan 0.000 0.421 103 T N 4.432 118.996 114.554 0.017 0.000 2.786 103 T HA 0.528 4.878 4.350 -0.001 0.000 0.283 103 T C -0.600 174.046 174.700 -0.090 0.000 0.992 103 T CA -0.362 61.696 62.100 -0.070 0.000 0.954 103 T CB 1.454 70.229 68.868 -0.155 0.000 0.934 103 T HN 0.302 nan 8.240 nan 0.000 0.440 104 L N 4.584 125.747 121.223 -0.101 0.000 2.276 104 L HA 0.529 4.869 4.340 -0.001 0.000 0.286 104 L C -1.468 175.306 176.870 -0.161 0.000 1.024 104 L CA -0.667 54.134 54.840 -0.064 0.000 0.826 104 L CB 0.173 42.208 42.059 -0.040 0.000 1.211 104 L HN 0.560 nan 8.230 nan 0.000 0.422 105 Y N 4.560 124.880 120.300 0.032 0.000 2.365 105 Y HA 0.556 5.106 4.550 -0.001 0.000 0.340 105 Y C 0.351 176.205 175.900 -0.076 0.000 1.016 105 Y CA -0.117 57.987 58.100 0.007 0.000 1.196 105 Y CB 0.902 39.397 38.460 0.059 0.000 1.167 105 Y HN 0.695 nan 8.280 nan 0.000 0.509 106 Q N 0.283 120.074 119.800 -0.016 0.000 2.707 106 Q HA 0.563 4.902 4.340 -0.001 0.000 0.307 106 Q C -2.163 173.749 176.000 -0.147 0.000 0.934 106 Q CA -1.225 54.514 55.803 -0.107 0.000 0.753 106 Q CB 1.756 30.493 28.738 -0.001 0.000 1.478 106 Q HN 0.421 nan 8.270 nan 0.000 0.458 107 Y N 0.637 120.963 120.300 0.044 0.000 2.447 107 Y HA 0.314 4.863 4.550 -0.001 0.000 0.325 107 Y C 0.825 176.717 175.900 -0.014 0.000 0.976 107 Y CA -1.558 56.544 58.100 0.003 0.000 1.280 107 Y CB 1.500 39.966 38.460 0.010 0.000 1.104 107 Y HN 0.883 nan 8.280 nan 0.000 0.486 108 K N 1.215 121.684 120.400 0.116 0.000 2.049 108 K HA -0.245 4.074 4.320 -0.001 0.000 0.219 108 K C 1.498 178.095 176.600 -0.006 0.000 1.056 108 K CA 2.664 58.976 56.287 0.042 0.000 0.946 108 K CB -0.250 32.258 32.500 0.012 0.000 0.723 108 K HN 0.683 nan 8.250 nan 0.000 0.453 109 T N -1.623 112.876 114.554 -0.091 0.000 3.284 109 T HA 0.041 4.391 4.350 -0.001 0.000 0.252 109 T C 0.822 175.465 174.700 -0.095 0.000 1.144 109 T CA 0.135 62.129 62.100 -0.177 0.000 1.021 109 T CB -1.213 67.369 68.868 -0.476 0.000 0.984 109 T HN 0.355 nan 8.240 nan 0.000 0.545 110 C N 3.495 122.789 119.300 -0.009 0.000 2.388 110 C HA 0.492 4.951 4.460 -0.001 0.000 0.362 110 C C -0.812 174.115 174.990 -0.106 0.000 1.266 110 C CA -2.334 56.675 59.018 -0.014 0.000 2.028 110 C CB 1.381 29.231 27.740 0.184 0.000 2.440 110 C HN 0.236 nan 8.230 nan 0.000 0.547 111 P HA -0.111 nan 4.420 nan 0.000 0.219 111 P C 1.206 178.319 177.300 -0.313 0.000 1.146 111 P CA 1.726 64.607 63.100 -0.366 0.000 0.808 111 P CB -0.077 31.299 31.700 -0.540 0.000 0.779 112 F N -0.411 119.561 119.950 0.036 0.000 2.259 112 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 112 F C 2.549 178.362 175.800 0.022 0.000 1.088 112 F CA 0.534 58.554 58.000 0.033 0.000 1.358 112 F CB -1.007 38.023 39.000 0.049 0.000 1.040 112 F HN -0.020 nan 8.300 nan 0.000 0.505 113 C N -1.376 118.019 119.300 0.159 0.000 2.485 113 C HA -0.055 4.404 4.460 -0.001 0.000 0.278 113 C C 3.036 178.062 174.990 0.061 0.000 1.356 113 C CA 0.910 59.985 59.018 0.095 0.000 1.747 113 C CB -0.811 26.980 27.740 0.084 0.000 2.001 113 C HN 0.506 nan 8.230 nan 0.000 0.501 114 S N 0.725 116.447 115.700 0.036 0.000 2.402 114 S HA -0.155 4.314 4.470 -0.001 0.000 0.229 114 S C 1.897 176.529 174.600 0.053 0.000 1.021 114 S CA 1.402 59.616 58.200 0.024 0.000 0.974 114 S CB -0.240 62.941 63.200 -0.032 0.000 0.800 114 S HN 0.629 nan 8.310 nan 0.000 0.484 115 K N 0.289 120.725 120.400 0.060 0.000 2.057 115 K HA -0.044 4.275 4.320 -0.001 0.000 0.207 115 K C 2.012 178.690 176.600 0.131 0.000 1.049 115 K CA 1.641 57.988 56.287 0.100 0.000 0.931 115 K CB -0.323 32.243 32.500 0.111 0.000 0.714 115 K HN 0.288 nan 8.250 nan 0.000 0.440 116 V N 1.000 120.970 119.914 0.093 0.000 2.427 116 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 116 V C 2.224 178.364 176.094 0.077 0.000 1.051 116 V CA 1.471 63.818 62.300 0.079 0.000 1.048 116 V CB -0.461 31.361 31.823 -0.003 0.000 0.666 116 V HN 0.262 nan 8.190 nan 0.000 0.456 117 R N 0.082 120.608 120.500 0.042 0.000 2.075 117 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 117 R C 2.480 178.867 176.300 0.146 0.000 1.126 117 R CA 1.415 57.541 56.100 0.043 0.000 0.963 117 R CB -0.556 29.810 30.300 0.110 0.000 0.858 117 R HN 0.520 nan 8.270 nan 0.000 0.435 118 A N 0.563 123.499 122.820 0.193 0.000 1.940 118 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 118 A C 1.914 179.656 177.584 0.264 0.000 1.176 118 A CA 1.365 53.555 52.037 0.255 0.000 0.631 118 A CB -0.609 18.580 19.000 0.314 0.000 0.814 118 A HN 0.458 nan 8.150 nan 0.000 0.446 119 F N 0.195 120.235 119.950 0.150 0.000 2.118 119 F HA -0.020 4.506 4.527 -0.001 0.000 0.293 119 F C 1.886 177.873 175.800 0.312 0.000 1.102 119 F CA 1.528 59.669 58.000 0.236 0.000 1.247 119 F CB -0.254 38.825 39.000 0.131 0.000 1.017 119 F HN 0.117 nan 8.300 nan 0.000 0.475 120 L N 0.387 121.577 121.223 -0.054 0.000 2.042 120 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 120 L C 2.143 179.021 176.870 0.013 0.000 1.076 120 L CA 1.542 56.281 54.840 -0.168 0.000 0.749 120 L CB -0.869 41.020 42.059 -0.284 0.000 0.893 120 L HN 0.156 nan 8.230 nan 0.000 0.432 121 D N -0.272 120.203 120.400 0.125 0.000 2.097 121 D HA -0.234 4.406 4.640 -0.001 0.000 0.195 121 D C 1.909 178.218 176.300 0.015 0.000 0.989 121 D CA 1.263 55.340 54.000 0.128 0.000 0.827 121 D CB -0.354 40.541 40.800 0.158 0.000 0.966 121 D HN 0.232 nan 8.370 nan 0.000 0.456 122 F N 0.942 120.809 119.950 -0.138 0.000 2.202 122 F HA -0.188 4.339 4.527 -0.001 0.000 0.301 122 F C 1.915 177.469 175.800 -0.410 0.000 1.082 122 F CA 1.446 59.273 58.000 -0.288 0.000 1.313 122 F CB 0.048 38.837 39.000 -0.351 0.000 1.024 122 F HN 0.123 nan 8.300 nan 0.000 0.495 123 H N 0.154 119.022 119.070 -0.337 0.000 2.524 123 H HA 0.388 4.944 4.556 -0.001 0.000 0.280 123 H C 1.468 176.630 175.328 -0.276 0.000 1.018 123 H CA 0.494 56.307 56.048 -0.392 0.000 1.165 123 H CB -0.316 29.197 29.762 -0.415 0.000 1.411 123 H HN 0.268 nan 8.280 nan 0.000 0.569 124 A N 1.228 123.953 122.820 -0.159 0.000 2.704 124 A HA -0.223 4.097 4.320 -0.001 0.000 0.299 124 A C 0.327 177.899 177.584 -0.021 0.000 1.507 124 A CA 0.302 52.285 52.037 -0.090 0.000 0.776 124 A CB -2.510 16.411 19.000 -0.132 0.000 1.027 124 A HN 0.396 nan 8.150 nan 0.000 0.475 125 L N 0.903 122.144 121.223 0.030 0.000 2.331 125 L HA 0.423 4.762 4.340 -0.001 0.000 0.278 125 L C -1.613 175.361 176.870 0.173 0.000 1.106 125 L CA -1.872 53.016 54.840 0.079 0.000 0.824 125 L CB 1.056 43.148 42.059 0.055 0.000 1.142 125 L HN 0.267 nan 8.230 nan 0.000 0.443 126 P HA 0.267 nan 4.420 nan 0.000 0.287 126 P C -1.666 175.709 177.300 0.125 0.000 1.281 126 P CA -0.112 63.011 63.100 0.037 0.000 0.781 126 P CB 0.742 32.437 31.700 -0.009 0.000 0.903 127 Y N -0.689 119.595 120.300 -0.027 0.000 2.638 127 Y HA 0.572 5.121 4.550 -0.001 0.000 0.335 127 Y C -0.932 174.939 175.900 -0.048 0.000 1.155 127 Y CA -1.271 56.808 58.100 -0.034 0.000 1.046 127 Y CB 1.126 39.573 38.460 -0.022 0.000 1.303 127 Y HN 0.227 nan 8.280 nan 0.000 0.460 128 Q N 1.676 121.502 119.800 0.044 0.000 2.306 128 Q HA 0.657 4.996 4.340 -0.001 0.000 0.265 128 Q C -1.196 174.820 176.000 0.027 0.000 1.022 128 Q CA -1.360 54.411 55.803 -0.053 0.000 0.853 128 Q CB 3.244 31.937 28.738 -0.075 0.000 1.327 128 Q HN 0.801 nan 8.270 nan 0.000 0.449 129 V N -0.785 119.117 119.914 -0.021 0.000 2.487 129 V HA 0.699 4.819 4.120 -0.001 0.000 0.298 129 V C -0.592 175.440 176.094 -0.103 0.000 1.028 129 V CA -0.808 61.481 62.300 -0.018 0.000 0.860 129 V CB 1.509 33.384 31.823 0.087 0.000 0.991 129 V HN 0.523 nan 8.190 nan 0.000 0.427 130 V N 2.999 122.788 119.914 -0.208 0.000 2.357 130 V HA 0.685 4.804 4.120 -0.001 0.000 0.284 130 V C -0.146 175.918 176.094 -0.049 0.000 1.018 130 V CA -0.265 61.944 62.300 -0.152 0.000 0.841 130 V CB 1.226 32.903 31.823 -0.244 0.000 0.991 130 V HN 1.138 nan 8.190 nan 0.000 0.437 131 E N 4.748 124.948 120.200 0.001 0.000 2.324 131 E HA 0.385 4.734 4.350 -0.001 0.000 0.271 131 E C -0.492 176.142 176.600 0.056 0.000 1.028 131 E CA 0.035 56.455 56.400 0.033 0.000 0.890 131 E CB 1.277 30.999 29.700 0.036 0.000 1.004 131 E HN 0.750 nan 8.360 nan 0.000 0.431 132 V N 5.240 125.194 119.914 0.066 0.000 2.607 132 V HA 0.147 4.267 4.120 -0.001 0.000 0.289 132 V C 0.514 176.682 176.094 0.123 0.000 1.053 132 V CA -0.846 61.506 62.300 0.088 0.000 0.996 132 V CB 1.390 33.194 31.823 -0.033 0.000 0.995 132 V HN 0.678 nan 8.190 nan 0.000 0.476 133 N N 6.696 125.415 118.700 0.031 0.000 2.402 133 N HA 0.166 4.906 4.740 -0.001 0.000 0.252 133 N C -1.405 174.045 175.510 -0.101 0.000 1.118 133 N CA -1.781 51.186 53.050 -0.137 0.000 0.945 133 N CB 1.693 40.117 38.487 -0.105 0.000 1.147 133 N HN 0.341 nan 8.380 nan 0.000 0.495 134 P HA -0.151 nan 4.420 nan 0.000 0.218 134 P C 1.279 178.502 177.300 -0.127 0.000 1.146 134 P CA 0.862 63.806 63.100 -0.260 0.000 0.813 134 P CB 0.533 31.912 31.700 -0.536 0.000 0.778 135 V N -0.646 119.185 119.914 -0.138 0.000 2.331 135 V HA -0.105 4.014 4.120 -0.001 0.000 0.242 135 V C 2.593 178.683 176.094 -0.006 0.000 1.034 135 V CA 1.497 63.786 62.300 -0.020 0.000 1.027 135 V CB -0.882 30.964 31.823 0.039 0.000 0.667 135 V HN -0.000 nan 8.190 nan 0.000 0.457 136 L N -1.397 119.816 121.223 -0.016 0.000 2.470 136 L HA 0.272 4.611 4.340 -0.001 0.000 0.219 136 L C 1.219 178.092 176.870 0.005 0.000 1.071 136 L CA 0.107 54.947 54.840 0.001 0.000 0.850 136 L CB -0.170 41.892 42.059 0.005 0.000 1.040 136 L HN 0.181 nan 8.230 nan 0.000 0.475 137 R N -0.166 120.341 120.500 0.012 0.000 3.627 137 R HA -0.257 4.082 4.340 -0.001 0.000 0.281 137 R C 1.385 177.691 176.300 0.011 0.000 1.140 137 R CA 0.335 56.452 56.100 0.028 0.000 0.761 137 R CB -2.199 28.118 30.300 0.029 0.000 1.181 137 R HN 0.465 nan 8.270 nan 0.000 0.472 138 A N 1.658 124.491 122.820 0.021 0.000 1.940 138 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 138 A C 2.020 179.641 177.584 0.061 0.000 1.176 138 A CA 1.657 53.712 52.037 0.031 0.000 0.631 138 A CB -0.240 18.782 19.000 0.035 0.000 0.814 138 A HN 0.561 nan 8.150 nan 0.000 0.446 139 E N -0.599 119.655 120.200 0.090 0.000 2.472 139 E HA -0.088 4.261 4.350 -0.001 0.000 0.200 139 E C 0.855 177.575 176.600 0.199 0.000 1.046 139 E CA 0.545 57.051 56.400 0.177 0.000 0.871 139 E CB -0.170 29.654 29.700 0.206 0.000 0.806 139 E HN 0.498 nan 8.360 nan 0.000 0.533 140 I N 0.659 121.237 120.570 0.014 0.000 4.154 140 I HA 0.106 4.275 4.170 -0.001 0.000 0.334 140 I C -0.013 175.850 176.117 -0.423 0.000 1.371 140 I CA -0.272 60.866 61.300 -0.270 0.000 1.110 140 I CB 0.228 38.075 38.000 -0.255 0.000 1.085 140 I HN -0.208 nan 8.210 nan 0.000 0.398 141 K N 1.265 121.578 120.400 -0.145 0.000 2.502 141 K HA 0.175 4.495 4.320 -0.001 0.000 0.244 141 K C 0.439 177.020 176.600 -0.032 0.000 1.249 141 K CA -0.014 56.196 56.287 -0.129 0.000 1.193 141 K CB -0.703 31.774 32.500 -0.038 0.000 1.674 141 K HN 0.294 nan 8.250 nan 0.000 0.302 142 F N -2.923 116.970 119.950 -0.095 0.000 2.995 142 F HA 0.303 4.829 4.527 -0.001 0.000 0.382 142 F C 0.306 176.058 175.800 -0.081 0.000 1.019 142 F CA -0.879 57.072 58.000 -0.083 0.000 1.078 142 F CB 0.237 39.175 39.000 -0.104 0.000 1.192 142 F HN 0.001 nan 8.300 nan 0.000 0.553 143 S N 0.872 116.076 115.700 -0.827 0.000 2.509 143 S HA 0.456 4.925 4.470 -0.001 0.000 0.297 143 S C 0.904 175.345 174.600 -0.265 0.000 1.118 143 S CA 0.162 58.018 58.200 -0.572 0.000 1.074 143 S CB 1.574 64.221 63.200 -0.922 0.000 1.038 143 S HN 0.330 nan 8.310 nan 0.000 0.498 144 S N 3.198 118.837 115.700 -0.103 0.000 2.461 144 S HA 0.023 4.492 4.470 -0.001 0.000 0.228 144 S C 0.424 175.010 174.600 -0.022 0.000 1.005 144 S CA 0.012 58.183 58.200 -0.049 0.000 0.942 144 S CB -0.600 62.599 63.200 0.000 0.000 0.776 144 S HN 0.805 nan 8.310 nan 0.000 0.514 145 Y N 3.453 123.675 120.300 -0.130 0.000 2.436 145 Y HA 0.284 4.833 4.550 -0.001 0.000 0.336 145 Y C 0.851 176.663 175.900 -0.146 0.000 1.049 145 Y CA -0.738 57.306 58.100 -0.093 0.000 1.294 145 Y CB 0.446 38.866 38.460 -0.066 0.000 1.179 145 Y HN -0.083 nan 8.280 nan 0.000 0.520 146 R N 5.601 125.776 120.500 -0.542 0.000 2.568 146 R HA 0.191 4.530 4.340 -0.001 0.000 0.288 146 R C -0.612 175.405 176.300 -0.471 0.000 1.077 146 R CA 0.036 55.886 56.100 -0.418 0.000 1.102 146 R CB -0.026 30.121 30.300 -0.255 0.000 1.278 146 R HN 0.644 nan 8.270 nan 0.000 0.560 147 K N 0.344 120.284 120.400 -0.768 0.000 2.395 147 K HA 0.472 4.791 4.320 -0.001 0.000 0.247 147 K C -0.759 175.732 176.600 -0.182 0.000 0.973 147 K CA -0.820 55.200 56.287 -0.446 0.000 0.828 147 K CB 3.022 35.216 32.500 -0.509 0.000 1.272 147 K HN -0.091 nan 8.250 nan 0.000 0.439 148 V N -0.439 119.421 119.914 -0.089 0.000 2.914 148 V HA 0.635 4.755 4.120 -0.001 0.000 0.314 148 V C -2.650 173.447 176.094 0.005 0.000 1.084 148 V CA -2.194 60.041 62.300 -0.109 0.000 0.963 148 V CB 1.799 33.335 31.823 -0.479 0.000 1.025 148 V HN 0.639 nan 8.190 nan 0.000 0.432 149 P HA 0.442 nan 4.420 nan 0.000 0.272 149 P C -0.855 176.481 177.300 0.060 0.000 1.230 149 P CA -0.061 63.053 63.100 0.023 0.000 0.788 149 P CB 0.988 32.708 31.700 0.034 0.000 0.949 150 I N 1.344 121.976 120.570 0.104 0.000 2.619 150 I HA 0.400 4.570 4.170 -0.001 0.000 0.292 150 I C -0.431 175.811 176.117 0.208 0.000 1.100 150 I CA -0.979 60.391 61.300 0.116 0.000 1.043 150 I CB 2.406 40.468 38.000 0.102 0.000 1.239 150 I HN 0.222 nan 8.210 nan 0.000 0.420 151 L N 7.602 128.890 121.223 0.109 0.000 2.406 151 L HA 0.627 4.967 4.340 -0.001 0.000 0.272 151 L C -0.977 175.953 176.870 0.100 0.000 0.980 151 L CA -0.615 54.294 54.840 0.114 0.000 0.831 151 L CB 1.816 43.873 42.059 -0.003 0.000 1.253 151 L HN 0.450 nan 8.230 nan 0.000 0.406 152 V N 3.515 123.526 119.914 0.162 0.000 2.398 152 V HA 0.916 5.035 4.120 -0.001 0.000 0.286 152 V C -0.083 176.026 176.094 0.026 0.000 1.026 152 V CA 0.056 62.410 62.300 0.090 0.000 0.868 152 V CB 1.323 33.209 31.823 0.105 0.000 0.982 152 V HN 0.905 nan 8.190 nan 0.000 0.443 153 A N 5.925 128.733 122.820 -0.020 0.000 2.260 153 A HA 0.637 4.957 4.320 -0.001 0.000 0.314 153 A C -0.171 177.383 177.584 -0.049 0.000 1.257 153 A CA -0.616 51.390 52.037 -0.052 0.000 0.871 153 A CB 1.050 19.983 19.000 -0.111 0.000 1.166 153 A HN 1.024 nan 8.150 nan 0.000 0.522 154 Q N 2.439 122.216 119.800 -0.038 0.000 2.307 154 Q HA 0.398 4.737 4.340 -0.001 0.000 0.262 154 Q C -1.360 174.622 176.000 -0.030 0.000 0.961 154 Q CA -0.219 55.565 55.803 -0.032 0.000 0.882 154 Q CB 1.014 29.736 28.738 -0.026 0.000 1.264 154 Q HN 0.686 nan 8.270 nan 0.000 0.446 155 E N 3.368 123.553 120.200 -0.026 0.000 2.489 155 E HA 0.430 4.779 4.350 -0.001 0.000 0.232 155 E C 0.312 176.910 176.600 -0.004 0.000 0.990 155 E CA 0.158 56.550 56.400 -0.013 0.000 0.768 155 E CB 1.170 30.862 29.700 -0.013 0.000 1.270 155 E HN 1.004 nan 8.360 nan 0.000 0.423 156 G N 3.113 111.911 108.800 -0.003 0.000 2.595 156 G HA2 -0.445 3.515 3.960 -0.001 0.000 0.297 156 G HA3 -0.445 3.515 3.960 -0.001 0.000 0.297 156 G C 1.101 175.997 174.900 -0.006 0.000 1.181 156 G CA 0.510 45.609 45.100 -0.002 0.000 0.963 156 G HN 0.545 nan 8.290 nan 0.000 0.541 157 E N 0.984 121.181 120.200 -0.005 0.000 2.340 157 E HA 0.275 4.624 4.350 -0.001 0.000 0.194 157 E C 1.394 177.989 176.600 -0.009 0.000 0.996 157 E CA 1.050 57.446 56.400 -0.007 0.000 0.869 157 E CB -0.174 29.524 29.700 -0.004 0.000 0.835 157 E HN 0.411 nan 8.360 nan 0.000 0.493 158 S N 0.698 116.393 115.700 -0.009 0.000 2.617 158 S HA 0.450 4.919 4.470 -0.001 0.000 0.269 158 S C -0.104 174.484 174.600 -0.020 0.000 1.292 158 S CA -0.037 58.156 58.200 -0.012 0.000 1.010 158 S CB 1.021 64.216 63.200 -0.009 0.000 0.944 158 S HN 0.444 nan 8.310 nan 0.000 0.536 159 S N 2.011 117.698 115.700 -0.022 0.000 2.537 159 S HA 0.616 5.085 4.470 -0.001 0.000 0.271 159 S C -2.190 172.395 174.600 -0.025 0.000 1.148 159 S CA -1.004 57.180 58.200 -0.027 0.000 0.868 159 S CB 1.473 64.656 63.200 -0.027 0.000 1.115 159 S HN 0.481 nan 8.310 nan 0.000 0.461 160 Q N 1.583 121.364 119.800 -0.032 0.000 2.372 160 Q HA 0.454 4.794 4.340 -0.001 0.000 0.273 160 Q C -1.389 174.600 176.000 -0.018 0.000 1.078 160 Q CA -0.502 55.282 55.803 -0.031 0.000 0.806 160 Q CB 2.040 30.744 28.738 -0.056 0.000 1.332 160 Q HN 0.879 nan 8.270 nan 0.000 0.435 161 Q N 2.477 122.274 119.800 -0.005 0.000 2.347 161 Q HA 0.494 4.833 4.340 -0.001 0.000 0.262 161 Q C -1.152 174.809 176.000 -0.066 0.000 0.980 161 Q CA -0.344 55.464 55.803 0.010 0.000 0.867 161 Q CB 0.787 29.564 28.738 0.066 0.000 1.242 161 Q HN 0.561 nan 8.270 nan 0.000 0.453 162 L N 4.408 125.570 121.223 -0.100 0.000 2.265 162 L HA 0.331 4.671 4.340 -0.001 0.000 0.289 162 L C 0.498 177.190 176.870 -0.297 0.000 1.033 162 L CA -0.692 54.027 54.840 -0.201 0.000 0.814 162 L CB 0.876 42.823 42.059 -0.188 0.000 1.203 162 L HN 0.708 nan 8.230 nan 0.000 0.423 163 N N 0.920 119.307 118.700 -0.520 0.000 2.240 163 N HA -0.056 4.683 4.740 -0.001 0.000 0.187 163 N C 0.426 175.421 175.510 -0.858 0.000 1.042 163 N CA 0.669 53.202 53.050 -0.863 0.000 0.861 163 N CB 0.262 37.829 38.487 -1.534 0.000 1.026 163 N HN 0.620 nan 8.380 nan 0.000 0.441 164 D N 0.956 120.675 120.400 -1.135 0.000 2.389 164 D HA -0.019 4.621 4.640 -0.001 0.000 0.247 164 D C 1.172 177.205 176.300 -0.445 0.000 1.128 164 D CA 0.039 53.570 54.000 -0.782 0.000 0.884 164 D CB 1.271 41.433 40.800 -1.064 0.000 1.194 164 D HN 0.127 nan 8.370 nan 0.000 0.441 165 S N 2.584 118.138 115.700 -0.244 0.000 2.407 165 S HA -0.194 4.275 4.470 -0.001 0.000 0.235 165 S C 1.701 176.213 174.600 -0.147 0.000 1.036 165 S CA 1.741 59.868 58.200 -0.122 0.000 1.013 165 S CB 0.037 63.265 63.200 0.046 0.000 0.820 165 S HN 0.417 nan 8.310 nan 0.000 0.476 166 S N 0.085 115.681 115.700 -0.174 0.000 2.446 166 S HA 0.155 4.624 4.470 -0.001 0.000 0.225 166 S C 1.777 176.182 174.600 -0.325 0.000 1.016 166 S CA 0.777 58.881 58.200 -0.159 0.000 0.943 166 S CB -0.095 63.019 63.200 -0.144 0.000 0.786 166 S HN 0.440 nan 8.310 nan 0.000 0.508 167 V N 2.000 121.648 119.914 -0.444 0.000 2.453 167 V HA -0.069 4.050 4.120 -0.001 0.000 0.247 167 V C 1.982 177.744 176.094 -0.552 0.000 1.048 167 V CA 1.229 63.173 62.300 -0.593 0.000 1.049 167 V CB -0.543 30.897 31.823 -0.638 0.000 0.672 167 V HN 0.432 nan 8.190 nan 0.000 0.457 168 I N -0.150 120.160 120.570 -0.433 0.000 2.127 168 I HA -0.285 3.884 4.170 -0.001 0.000 0.241 168 I C 2.294 178.163 176.117 -0.412 0.000 1.075 168 I CA 1.959 63.051 61.300 -0.348 0.000 1.334 168 I CB -0.329 37.519 38.000 -0.254 0.000 1.040 168 I HN 0.220 nan 8.210 nan 0.000 0.405 169 I N -0.066 120.205 120.570 -0.498 0.000 2.226 169 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 169 I C 2.600 178.304 176.117 -0.689 0.000 1.100 169 I CA 1.267 62.056 61.300 -0.852 0.000 1.374 169 I CB -0.281 37.331 38.000 -0.647 0.000 1.057 169 I HN 0.153 nan 8.210 nan 0.000 0.413 170 S N 0.491 115.907 115.700 -0.474 0.000 2.368 170 S HA -0.106 4.364 4.470 -0.001 0.000 0.224 170 S C 2.214 176.632 174.600 -0.305 0.000 1.029 170 S CA 1.298 59.279 58.200 -0.365 0.000 0.988 170 S CB -0.268 62.628 63.200 -0.506 0.000 0.838 170 S HN 0.534 nan 8.310 nan 0.000 0.462 171 A N 1.229 123.799 122.820 -0.416 0.000 1.872 171 A HA 0.049 4.368 4.320 -0.001 0.000 0.214 171 A C 1.983 179.560 177.584 -0.012 0.000 1.187 171 A CA 1.016 52.969 52.037 -0.141 0.000 0.614 171 A CB -0.654 18.239 19.000 -0.178 0.000 0.826 171 A HN 0.369 nan 8.150 nan 0.000 0.442 172 L N -0.216 120.955 121.223 -0.087 0.000 2.131 172 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 172 L C 2.301 179.302 176.870 0.219 0.000 1.092 172 L CA 2.217 57.100 54.840 0.072 0.000 0.759 172 L CB -0.800 41.329 42.059 0.117 0.000 0.903 172 L HN 0.462 nan 8.230 nan 0.000 0.435 173 K N -0.327 120.114 120.400 0.067 0.000 2.007 173 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 173 K C 2.156 178.822 176.600 0.110 0.000 1.047 173 K CA 2.003 58.359 56.287 0.115 0.000 0.937 173 K CB -0.764 31.731 32.500 -0.008 0.000 0.718 173 K HN 0.392 nan 8.250 nan 0.000 0.438 174 T N -1.549 113.073 114.554 0.114 0.000 2.849 174 T HA -0.201 4.148 4.350 -0.001 0.000 0.270 174 T C 1.955 176.744 174.700 0.149 0.000 1.066 174 T CA 1.291 63.472 62.100 0.134 0.000 1.130 174 T CB -0.661 68.331 68.868 0.207 0.000 0.864 174 T HN 0.350 nan 8.240 nan 0.000 0.481 175 Y N 1.624 121.965 120.300 0.069 0.000 2.220 175 Y HA 0.222 4.771 4.550 -0.001 0.000 0.291 175 Y C 2.011 177.939 175.900 0.045 0.000 1.129 175 Y CA 0.829 58.965 58.100 0.060 0.000 1.161 175 Y CB -0.353 38.137 38.460 0.050 0.000 0.997 175 Y HN 0.179 nan 8.280 nan 0.000 0.522 176 L N -0.139 121.081 121.223 -0.005 0.000 2.201 176 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 176 L C 2.328 179.128 176.870 -0.116 0.000 1.105 176 L CA 1.173 55.953 54.840 -0.100 0.000 0.775 176 L CB -0.525 41.552 42.059 0.030 0.000 0.913 176 L HN 0.382 nan 8.230 nan 0.000 0.440 177 V N -4.846 115.030 119.914 -0.064 0.000 2.672 177 V HA -0.005 4.115 4.120 -0.001 0.000 0.242 177 V C 2.360 178.417 176.094 -0.062 0.000 1.059 177 V CA 1.162 63.433 62.300 -0.049 0.000 1.081 177 V CB -0.065 31.746 31.823 -0.019 0.000 0.752 177 V HN 0.386 nan 8.190 nan 0.000 0.472 178 S N 0.488 116.157 115.700 -0.052 0.000 2.478 178 S HA 0.292 4.761 4.470 -0.001 0.000 0.222 178 S C 1.985 176.536 174.600 -0.082 0.000 1.008 178 S CA 1.213 59.394 58.200 -0.032 0.000 0.928 178 S CB 0.009 63.229 63.200 0.033 0.000 0.781 178 S HN 1.902 nan 8.310 nan 0.000 0.518 179 G N 1.152 109.821 108.800 -0.219 0.000 2.196 179 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.268 179 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.268 179 G C -0.032 174.812 174.900 -0.093 0.000 0.975 179 G CA 0.613 45.527 45.100 -0.310 0.000 0.648 179 G HN 0.912 nan 8.290 nan 0.000 0.538 180 Q N 1.448 121.266 119.800 0.031 0.000 2.395 180 Q HA 0.380 4.719 4.340 -0.001 0.000 0.271 180 Q C -1.865 174.274 176.000 0.232 0.000 1.026 180 Q CA -1.214 54.667 55.803 0.129 0.000 0.900 180 Q CB 0.616 29.452 28.738 0.164 0.000 1.266 180 Q HN 0.255 nan 8.270 nan 0.000 0.430 181 P HA -0.144 nan 4.420 nan 0.000 0.261 181 P C 0.246 177.631 177.300 0.142 0.000 1.173 181 P CA 0.099 63.301 63.100 0.170 0.000 0.760 181 P CB 0.530 32.287 31.700 0.094 0.000 0.783 182 L N 4.214 125.485 121.223 0.081 0.000 2.127 182 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 182 L C 2.192 179.038 176.870 -0.040 0.000 1.089 182 L CA 1.888 56.709 54.840 -0.031 0.000 0.757 182 L CB -1.236 40.693 42.059 -0.216 0.000 0.899 182 L HN 0.452 nan 8.230 nan 0.000 0.434 183 E N -1.752 118.427 120.200 -0.034 0.000 2.338 183 E HA -0.178 4.172 4.350 -0.001 0.000 0.197 183 E C 1.596 178.145 176.600 -0.085 0.000 1.007 183 E CA 1.134 57.505 56.400 -0.049 0.000 0.849 183 E CB -0.206 29.476 29.700 -0.029 0.000 0.774 183 E HN 0.596 nan 8.360 nan 0.000 0.506 184 E N 0.826 120.974 120.200 -0.086 0.000 2.127 184 E HA 0.050 4.399 4.350 -0.001 0.000 0.191 184 E C 2.188 178.500 176.600 -0.481 0.000 0.964 184 E CA 0.225 56.513 56.400 -0.186 0.000 0.832 184 E CB 0.068 29.751 29.700 -0.028 0.000 0.790 184 E HN 0.249 nan 8.360 nan 0.000 0.465 185 I N 2.457 122.904 120.570 -0.204 0.000 2.163 185 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 185 I C 2.746 178.787 176.117 -0.127 0.000 1.085 185 I CA 1.213 62.448 61.300 -0.109 0.000 1.347 185 I CB -0.594 37.517 38.000 0.185 0.000 1.044 185 I HN 0.197 nan 8.210 nan 0.000 0.408 186 I N -1.861 118.675 120.570 -0.056 0.000 3.010 186 I HA -0.174 3.995 4.170 -0.001 0.000 0.271 186 I C 2.113 178.210 176.117 -0.033 0.000 1.293 186 I CA 1.251 62.576 61.300 0.041 0.000 1.452 186 I CB -0.687 37.301 38.000 -0.019 0.000 1.082 186 I HN 0.067 nan 8.210 nan 0.000 0.484 187 T N 0.431 114.810 114.554 -0.291 0.000 3.055 187 T HA 0.032 4.382 4.350 -0.001 0.000 0.265 187 T C 1.257 175.814 174.700 -0.239 0.000 1.111 187 T CA 1.068 62.990 62.100 -0.296 0.000 1.118 187 T CB -0.285 68.348 68.868 -0.392 0.000 0.909 187 T HN 0.595 nan 8.240 nan 0.000 0.501 188 Y N -0.934 119.318 120.300 -0.081 0.000 2.490 188 Y HA 0.194 4.743 4.550 -0.001 0.000 0.281 188 Y C -0.122 175.486 175.900 -0.486 0.000 1.174 188 Y CA -0.397 57.526 58.100 -0.295 0.000 1.295 188 Y CB 0.160 38.374 38.460 -0.409 0.000 1.062 188 Y HN 0.195 nan 8.280 nan 0.000 0.522 189 Y N 1.732 122.120 120.300 0.147 0.000 2.837 189 Y HA 0.332 4.881 4.550 -0.001 0.000 0.356 189 Y C -2.514 173.485 175.900 0.165 0.000 1.035 189 Y CA -3.329 54.858 58.100 0.146 0.000 1.165 189 Y CB 0.247 38.764 38.460 0.095 0.000 1.147 189 Y HN -0.096 nan 8.280 nan 0.000 0.628 190 P HA 0.257 nan 4.420 nan 0.000 0.278 190 P C -0.397 176.899 177.300 -0.005 0.000 1.238 190 P CA -0.293 62.867 63.100 0.099 0.000 0.794 190 P CB 1.493 33.211 31.700 0.030 0.000 0.955 191 A N 4.313 127.044 122.820 -0.148 0.000 2.347 191 A HA 0.415 4.734 4.320 -0.001 0.000 0.287 191 A C 0.427 177.815 177.584 -0.328 0.000 1.199 191 A CA -0.407 51.288 52.037 -0.569 0.000 0.851 191 A CB -0.577 18.147 19.000 -0.460 0.000 1.118 191 A HN 0.495 nan 8.150 nan 0.000 0.525 192 M N 4.884 124.281 119.600 -0.338 0.000 2.080 192 M HA 0.212 4.691 4.480 -0.001 0.000 0.350 192 M C 0.401 176.603 176.300 -0.163 0.000 1.143 192 M CA -0.518 54.673 55.300 -0.181 0.000 1.064 192 M CB 0.927 33.454 32.600 -0.122 0.000 1.429 192 M HN 0.711 nan 8.290 nan 0.000 0.418 193 K N 3.180 123.505 120.400 -0.125 0.000 2.185 193 K HA 0.795 5.115 4.320 -0.001 0.000 0.271 193 K C -1.265 175.298 176.600 -0.062 0.000 1.013 193 K CA 0.023 56.255 56.287 -0.092 0.000 0.943 193 K CB 1.315 33.771 32.500 -0.073 0.000 0.998 193 K HN 0.747 nan 8.250 nan 0.000 0.468 194 A N 2.602 125.392 122.820 -0.050 0.000 2.605 194 A HA 0.424 4.743 4.320 -0.001 0.000 0.294 194 A C -1.574 175.994 177.584 -0.027 0.000 1.062 194 A CA -0.817 51.199 52.037 -0.035 0.000 0.682 194 A CB 1.467 20.449 19.000 -0.031 0.000 1.278 194 A HN 0.365 nan 8.150 nan 0.000 0.410 195 V N 2.386 122.287 119.914 -0.021 0.000 2.407 195 V HA 0.239 4.358 4.120 -0.001 0.000 0.278 195 V C 0.862 176.948 176.094 -0.014 0.000 1.037 195 V CA -0.475 61.815 62.300 -0.018 0.000 0.900 195 V CB 1.084 32.897 31.823 -0.016 0.000 0.983 195 V HN 0.956 nan 8.190 nan 0.000 0.459 196 N N 2.660 121.353 118.700 -0.012 0.000 2.297 196 N HA -0.024 4.716 4.740 -0.001 0.000 0.232 196 N C 0.292 175.798 175.510 -0.008 0.000 1.311 196 N CA -0.339 52.706 53.050 -0.008 0.000 0.897 196 N CB 0.602 39.085 38.487 -0.006 0.000 1.137 196 N HN 0.691 nan 8.380 nan 0.000 0.449 197 D N -0.108 120.289 120.400 -0.006 0.000 2.378 197 D HA -0.084 4.556 4.640 -0.001 0.000 0.227 197 D C 0.541 176.836 176.300 -0.008 0.000 1.012 197 D CA 0.762 54.758 54.000 -0.006 0.000 0.905 197 D CB 0.198 40.995 40.800 -0.005 0.000 0.895 197 D HN 0.442 nan 8.370 nan 0.000 0.532 198 Q N -1.046 118.749 119.800 -0.008 0.000 2.217 198 Q HA 0.280 4.619 4.340 -0.001 0.000 0.217 198 Q C 1.308 177.302 176.000 -0.010 0.000 0.844 198 Q CA 0.498 56.295 55.803 -0.009 0.000 0.957 198 Q CB 1.083 29.815 28.738 -0.010 0.000 1.127 198 Q HN 0.214 nan 8.270 nan 0.000 0.503 199 G N 1.953 110.747 108.800 -0.010 0.000 2.176 199 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.232 199 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.232 199 G C 0.068 174.960 174.900 -0.012 0.000 0.986 199 G CA 0.296 45.390 45.100 -0.011 0.000 0.643 199 G HN 0.304 nan 8.290 nan 0.000 0.522 200 K N 1.053 121.446 120.400 -0.012 0.000 2.205 200 K HA 0.468 4.787 4.320 -0.001 0.000 0.279 200 K C -0.074 176.517 176.600 -0.015 0.000 1.027 200 K CA -0.545 55.734 56.287 -0.013 0.000 0.932 200 K CB 0.519 33.012 32.500 -0.011 0.000 1.032 200 K HN 0.141 nan 8.250 nan 0.000 0.466 201 E N 3.674 123.863 120.200 -0.019 0.000 2.003 201 E HA 0.046 4.395 4.350 -0.001 0.000 0.279 201 E C -0.318 176.267 176.600 -0.025 0.000 1.132 201 E CA -0.360 56.026 56.400 -0.023 0.000 0.888 201 E CB 0.952 30.636 29.700 -0.026 0.000 1.056 201 E HN 0.468 nan 8.360 nan 0.000 0.399 202 V N 1.493 121.392 119.914 -0.024 0.000 2.716 202 V HA 0.585 4.704 4.120 -0.001 0.000 0.304 202 V C -0.011 176.056 176.094 -0.046 0.000 1.053 202 V CA -0.331 61.955 62.300 -0.023 0.000 0.984 202 V CB 1.956 33.773 31.823 -0.010 0.000 1.021 202 V HN 0.409 nan 8.190 nan 0.000 0.467 203 T N 3.345 117.868 114.554 -0.052 0.000 2.890 203 T HA 0.516 4.866 4.350 -0.001 0.000 0.295 203 T C -0.820 173.783 174.700 -0.161 0.000 0.993 203 T CA -0.132 61.888 62.100 -0.134 0.000 0.979 203 T CB 1.173 69.963 68.868 -0.130 0.000 0.967 203 T HN 1.062 nan 8.240 nan 0.000 0.441 204 E N 2.117 122.189 120.200 -0.214 0.000 2.221 204 E HA 0.650 4.999 4.350 -0.001 0.000 0.268 204 E C -1.527 174.880 176.600 -0.322 0.000 0.933 204 E CA -0.898 55.425 56.400 -0.128 0.000 0.809 204 E CB 0.783 30.464 29.700 -0.033 0.000 1.190 204 E HN 0.389 nan 8.360 nan 0.000 0.406 205 F N 1.704 121.642 119.950 -0.020 0.000 2.411 205 F HA 0.499 5.025 4.527 -0.001 0.000 0.352 205 F C 1.040 176.848 175.800 0.014 0.000 1.123 205 F CA -0.447 57.546 58.000 -0.011 0.000 1.044 205 F CB 1.840 40.813 39.000 -0.046 0.000 1.135 205 F HN 0.543 nan 8.300 nan 0.000 0.461 206 G N 2.455 111.340 108.800 0.140 0.000 2.491 206 G HA2 0.078 4.037 3.960 -0.001 0.000 0.238 206 G HA3 0.078 4.037 3.960 -0.001 0.000 0.238 206 G C 0.433 175.451 174.900 0.196 0.000 1.277 206 G CA -0.518 44.650 45.100 0.114 0.000 0.851 206 G HN 0.848 nan 8.290 nan 0.000 0.573 207 N N -0.184 118.608 118.700 0.153 0.000 2.678 207 N HA -0.227 4.512 4.740 -0.001 0.000 0.249 207 N C 1.582 177.363 175.510 0.453 0.000 1.119 207 N CA 1.315 54.506 53.050 0.236 0.000 0.718 207 N CB -0.790 37.766 38.487 0.115 0.000 1.060 207 N HN 0.967 nan 8.380 nan 0.000 0.552 208 K N -0.567 119.980 120.400 0.245 0.000 2.281 208 K HA -0.164 4.155 4.320 -0.001 0.000 0.203 208 K C 0.711 177.254 176.600 -0.095 0.000 1.046 208 K CA 1.352 57.645 56.287 0.011 0.000 0.938 208 K CB -0.231 32.096 32.500 -0.289 0.000 0.737 208 K HN 0.482 nan 8.250 nan 0.000 0.458 209 Y N -0.660 119.814 120.300 0.291 0.000 2.607 209 Y HA 0.216 4.765 4.550 -0.001 0.000 0.266 209 Y C -0.028 176.101 175.900 0.382 0.000 1.178 209 Y CA -1.278 56.979 58.100 0.262 0.000 1.226 209 Y CB 0.444 39.045 38.460 0.235 0.000 1.144 209 Y HN 0.152 nan 8.280 nan 0.000 0.528 210 W N 2.545 124.049 121.300 0.339 0.000 2.471 210 W HA 0.459 5.118 4.660 -0.001 0.000 0.318 210 W C -1.626 175.107 176.519 0.357 0.000 1.034 210 W CA -1.119 56.398 57.345 0.286 0.000 1.224 210 W CB 1.123 30.701 29.460 0.197 0.000 1.335 210 W HN -0.205 nan 8.180 nan 0.000 0.452 211 L N 6.667 127.829 121.223 -0.101 0.000 2.367 211 L HA 0.126 4.465 4.340 -0.001 0.000 0.275 211 L C 0.466 177.304 176.870 -0.054 0.000 1.129 211 L CA -0.324 54.531 54.840 0.026 0.000 0.839 211 L CB 0.959 43.010 42.059 -0.012 0.000 1.133 211 L HN 0.343 nan 8.230 nan 0.000 0.453 212 M N 4.702 124.409 119.600 0.179 0.000 2.974 212 M HA 0.257 4.737 4.480 -0.001 0.000 0.301 212 M C -0.980 175.361 176.300 0.068 0.000 1.409 212 M CA 0.091 55.460 55.300 0.115 0.000 1.515 212 M CB -0.296 32.380 32.600 0.127 0.000 1.163 212 M HN 0.221 nan 8.290 nan 0.000 0.520 213 L N 2.402 123.635 121.223 0.016 0.000 2.341 213 L HA 0.576 4.915 4.340 -0.001 0.000 0.267 213 L C 0.169 177.061 176.870 0.037 0.000 1.009 213 L CA -0.611 54.242 54.840 0.023 0.000 0.819 213 L CB 1.973 44.037 42.059 0.008 0.000 1.323 213 L HN 0.656 nan 8.230 nan 0.000 0.425 214 N N -0.112 118.610 118.700 0.037 0.000 2.458 214 N HA 0.185 4.924 4.740 -0.001 0.000 0.271 214 N C 0.072 175.612 175.510 0.049 0.000 1.210 214 N CA -0.536 52.539 53.050 0.042 0.000 0.978 214 N CB 1.411 39.916 38.487 0.031 0.000 1.206 214 N HN 0.563 nan 8.380 nan 0.000 0.536 215 E N 0.870 121.101 120.200 0.052 0.000 2.086 215 E HA -0.274 4.075 4.350 -0.001 0.000 0.205 215 E C 1.445 178.074 176.600 0.048 0.000 1.027 215 E CA 1.560 57.993 56.400 0.055 0.000 0.830 215 E CB -0.091 29.637 29.700 0.048 0.000 0.751 215 E HN 0.501 nan 8.360 nan 0.000 0.456 216 K N 0.797 121.219 120.400 0.036 0.000 1.988 216 K HA -0.230 4.089 4.320 -0.001 0.000 0.221 216 K C 2.126 178.742 176.600 0.026 0.000 1.053 216 K CA 2.099 58.403 56.287 0.028 0.000 0.959 216 K CB -0.554 31.958 32.500 0.020 0.000 0.728 216 K HN 0.473 nan 8.250 nan 0.000 0.447 217 E N 0.406 120.618 120.200 0.021 0.000 2.160 217 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 217 E C 1.991 178.599 176.600 0.015 0.000 0.991 217 E CA 1.169 57.575 56.400 0.010 0.000 0.810 217 E CB -0.273 29.430 29.700 0.004 0.000 0.742 217 E HN 0.277 nan 8.360 nan 0.000 0.466 218 A N 1.771 124.621 122.820 0.049 0.000 1.902 218 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 218 A C 2.189 179.848 177.584 0.125 0.000 1.181 218 A CA 1.644 53.749 52.037 0.113 0.000 0.623 218 A CB -0.512 18.564 19.000 0.127 0.000 0.818 218 A HN 0.261 nan 8.150 nan 0.000 0.443 219 Q N -0.999 118.851 119.800 0.084 0.000 2.224 219 Q HA -0.201 4.138 4.340 -0.001 0.000 0.203 219 Q C 2.243 178.271 176.000 0.046 0.000 0.970 219 Q CA 1.401 57.250 55.803 0.076 0.000 0.865 219 Q CB -0.139 28.632 28.738 0.055 0.000 0.922 219 Q HN 0.856 nan 8.270 nan 0.000 0.445 220 Q N 0.555 120.366 119.800 0.019 0.000 2.230 220 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 220 Q C 1.828 177.801 176.000 -0.044 0.000 0.963 220 Q CA 1.484 57.283 55.803 -0.007 0.000 0.866 220 Q CB 0.343 29.074 28.738 -0.011 0.000 0.931 220 Q HN 0.384 nan 8.270 nan 0.000 0.452 221 V N -2.051 117.798 119.914 -0.109 0.000 3.621 221 V HA 0.256 4.375 4.120 -0.001 0.000 0.263 221 V C -0.333 175.517 176.094 -0.407 0.000 1.272 221 V CA -0.256 61.880 62.300 -0.274 0.000 1.080 221 V CB 0.037 31.610 31.823 -0.417 0.000 0.816 221 V HN 0.119 nan 8.190 nan 0.000 0.451 222 Y N -0.220 120.095 120.300 0.025 0.000 2.509 222 Y HA 0.631 5.181 4.550 -0.001 0.000 0.341 222 Y C 1.760 177.681 175.900 0.034 0.000 1.038 222 Y CA -0.062 58.055 58.100 0.029 0.000 1.089 222 Y CB 2.091 40.559 38.460 0.012 0.000 1.241 222 Y HN -0.152 nan 8.280 nan 0.000 0.468 223 S N 0.491 116.332 115.700 0.236 0.000 2.368 223 S HA 0.172 4.641 4.470 -0.001 0.000 0.225 223 S C 0.594 175.266 174.600 0.119 0.000 1.030 223 S CA 1.354 59.637 58.200 0.139 0.000 0.999 223 S CB -0.201 63.069 63.200 0.117 0.000 0.844 223 S HN 1.002 nan 8.310 nan 0.000 0.459 224 G N -0.713 108.164 108.800 0.129 0.000 2.441 224 G HA2 0.329 4.288 3.960 -0.001 0.000 0.294 224 G HA3 0.329 4.288 3.960 -0.001 0.000 0.294 224 G C -0.229 174.706 174.900 0.058 0.000 1.393 224 G CA -0.666 44.487 45.100 0.088 0.000 0.796 224 G HN -0.055 nan 8.290 nan 0.000 0.494 225 K N -0.132 120.295 120.400 0.045 0.000 2.127 225 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 225 K C 1.841 178.450 176.600 0.014 0.000 1.047 225 K CA 1.731 58.036 56.287 0.031 0.000 0.927 225 K CB 0.031 32.562 32.500 0.052 0.000 0.716 225 K HN 0.567 nan 8.250 nan 0.000 0.450 226 E N 0.073 120.289 120.200 0.027 0.000 2.285 226 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 226 E C 1.875 178.492 176.600 0.029 0.000 0.997 226 E CA 0.616 57.035 56.400 0.032 0.000 0.845 226 E CB 0.081 29.803 29.700 0.037 0.000 0.782 226 E HN 0.302 nan 8.360 nan 0.000 0.491 227 A N 1.531 124.364 122.820 0.021 0.000 1.970 227 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 227 A C 2.153 179.691 177.584 -0.078 0.000 1.170 227 A CA 0.877 52.945 52.037 0.052 0.000 0.645 227 A CB -0.266 18.820 19.000 0.143 0.000 0.816 227 A HN 0.050 nan 8.150 nan 0.000 0.447 228 R N -0.020 120.265 120.500 -0.358 0.000 2.073 228 R HA -0.109 4.231 4.340 -0.001 0.000 0.229 228 R C 2.219 178.358 176.300 -0.269 0.000 1.120 228 R CA 2.048 57.635 56.100 -0.854 0.000 0.967 228 R CB -0.397 29.331 30.300 -0.954 0.000 0.862 228 R HN 0.581 nan 8.270 nan 0.000 0.436 229 T N -2.199 112.341 114.554 -0.023 0.000 3.088 229 T HA -0.010 4.340 4.350 -0.001 0.000 0.259 229 T C 1.570 176.340 174.700 0.117 0.000 1.122 229 T CA 0.775 62.950 62.100 0.126 0.000 1.095 229 T CB 0.156 69.104 68.868 0.133 0.000 0.930 229 T HN 0.366 nan 8.240 nan 0.000 0.508 230 E N 1.649 121.920 120.200 0.117 0.000 2.076 230 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 230 E C 2.198 179.008 176.600 0.351 0.000 0.979 230 E CA 1.242 57.775 56.400 0.223 0.000 0.807 230 E CB -0.010 29.816 29.700 0.210 0.000 0.761 230 E HN 0.897 nan 8.360 nan 0.000 0.454 231 E N 0.590 120.953 120.200 0.272 0.000 2.152 231 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 231 E C 2.289 179.048 176.600 0.266 0.000 0.983 231 E CA 1.035 57.633 56.400 0.330 0.000 0.818 231 E CB -0.488 29.400 29.700 0.314 0.000 0.758 231 E HN 0.256 nan 8.360 nan 0.000 0.467 232 M N 1.411 121.130 119.600 0.199 0.000 2.117 232 M HA -0.198 4.281 4.480 -0.001 0.000 0.262 232 M C 2.236 178.551 176.300 0.024 0.000 1.065 232 M CA 2.339 57.740 55.300 0.169 0.000 1.114 232 M CB -0.047 32.722 32.600 0.281 0.000 1.361 232 M HN 0.087 nan 8.290 nan 0.000 0.408 233 K N -0.419 120.007 120.400 0.043 0.000 2.148 233 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 233 K C 1.217 177.702 176.600 -0.191 0.000 1.050 233 K CA 1.916 58.136 56.287 -0.112 0.000 0.942 233 K CB -0.898 31.494 32.500 -0.180 0.000 0.724 233 K HN 0.599 nan 8.250 nan 0.000 0.446 234 W N 0.525 121.878 121.300 0.089 0.000 2.770 234 W HA 0.253 4.912 4.660 -0.001 0.000 0.256 234 W C 2.152 178.765 176.519 0.156 0.000 1.291 234 W CA 0.033 57.492 57.345 0.190 0.000 1.396 234 W CB 0.163 29.791 29.460 0.280 0.000 1.114 234 W HN 0.030 nan 8.180 nan 0.000 0.637 235 R N 0.271 120.860 120.500 0.148 0.000 2.073 235 R HA -0.144 4.195 4.340 -0.001 0.000 0.229 235 R C 2.364 178.490 176.300 -0.291 0.000 1.120 235 R CA 1.365 57.440 56.100 -0.043 0.000 0.967 235 R CB -0.442 29.767 30.300 -0.152 0.000 0.862 235 R HN 0.059 nan 8.270 nan 0.000 0.436 236 Q N -0.674 118.782 119.800 -0.573 0.000 2.119 236 Q HA -0.203 4.136 4.340 -0.001 0.000 0.201 236 Q C 1.689 177.694 176.000 0.008 0.000 0.972 236 Q CA 1.501 57.057 55.803 -0.411 0.000 0.847 236 Q CB -0.158 28.399 28.738 -0.301 0.000 0.903 236 Q HN 0.449 nan 8.270 nan 0.000 0.433 237 W N 1.088 122.320 121.300 -0.113 0.000 2.355 237 W HA -0.151 4.508 4.660 -0.001 0.000 0.309 237 W C 2.203 178.777 176.519 0.091 0.000 1.206 237 W CA 2.505 59.849 57.345 -0.002 0.000 1.284 237 W CB -0.591 28.822 29.460 -0.078 0.000 1.145 237 W HN 0.192 nan 8.180 nan 0.000 0.502 238 A N 1.104 124.042 122.820 0.196 0.000 1.884 238 A HA -0.329 3.990 4.320 -0.001 0.000 0.219 238 A C 1.477 178.945 177.584 -0.193 0.000 1.197 238 A CA 2.760 54.759 52.037 -0.063 0.000 0.637 238 A CB -1.336 17.717 19.000 0.088 0.000 0.827 238 A HN 0.534 nan 8.150 nan 0.000 0.450 239 D N -1.964 118.412 120.400 -0.041 0.000 2.354 239 D HA 0.041 4.680 4.640 -0.001 0.000 0.209 239 D C 0.776 176.997 176.300 -0.132 0.000 1.015 239 D CA 0.676 54.666 54.000 -0.016 0.000 0.867 239 D CB -0.117 40.830 40.800 0.243 0.000 0.933 239 D HN 0.320 nan 8.370 nan 0.000 0.520 240 D N -1.061 119.272 120.400 -0.111 0.000 2.355 240 D HA 0.022 4.661 4.640 -0.001 0.000 0.206 240 D C 0.892 177.103 176.300 -0.149 0.000 1.010 240 D CA 0.358 54.314 54.000 -0.074 0.000 0.875 240 D CB 0.218 41.089 40.800 0.118 0.000 0.966 240 D HN 0.387 nan 8.370 nan 0.000 0.512 241 W N 0.301 121.299 121.300 -0.503 0.000 3.412 241 W HA 0.137 4.797 4.660 -0.001 0.000 0.236 241 W C 1.501 177.654 176.519 -0.611 0.000 1.030 241 W CA -0.163 56.884 57.345 -0.497 0.000 1.850 241 W CB -0.200 28.945 29.460 -0.527 0.000 0.979 241 W HN -0.235 nan 8.180 nan 0.000 0.716 242 L N 1.828 122.410 121.223 -1.067 0.000 1.989 242 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 242 L C 2.664 179.121 176.870 -0.689 0.000 1.071 242 L CA 2.262 56.507 54.840 -0.992 0.000 0.749 242 L CB -1.015 40.521 42.059 -0.872 0.000 0.890 242 L HN 0.002 nan 8.230 nan 0.000 0.431 243 V N -2.351 117.224 119.914 -0.564 0.000 2.392 243 V HA -0.310 3.810 4.120 -0.001 0.000 0.249 243 V C 2.347 178.227 176.094 -0.355 0.000 1.059 243 V CA 1.772 63.820 62.300 -0.420 0.000 1.051 243 V CB -1.196 30.412 31.823 -0.359 0.000 0.658 243 V HN 0.485 nan 8.190 nan 0.000 0.455 244 H N 0.472 119.256 119.070 -0.478 0.000 2.541 244 H HA 0.096 4.651 4.556 -0.001 0.000 0.289 244 H C 1.902 176.897 175.328 -0.556 0.000 1.054 244 H CA 1.610 57.309 56.048 -0.583 0.000 1.250 244 H CB -0.340 28.955 29.762 -0.778 0.000 1.369 244 H HN 0.482 nan 8.280 nan 0.000 0.578 245 L N -0.593 120.347 121.223 -0.471 0.000 2.554 245 L HA 0.004 4.343 4.340 -0.001 0.000 0.225 245 L C 1.652 178.373 176.870 -0.247 0.000 1.104 245 L CA -0.162 54.440 54.840 -0.397 0.000 0.866 245 L CB 0.179 41.945 42.059 -0.488 0.000 1.047 245 L HN 0.103 nan 8.230 nan 0.000 0.468 246 I N -0.045 120.393 120.570 -0.219 0.000 2.094 246 I HA -0.197 3.972 4.170 -0.001 0.000 0.234 246 I C 2.575 178.622 176.117 -0.116 0.000 1.063 246 I CA 1.297 62.501 61.300 -0.159 0.000 1.328 246 I CB -1.249 36.656 38.000 -0.159 0.000 1.058 246 I HN 0.127 nan 8.210 nan 0.000 0.400 247 S N 2.047 117.718 115.700 -0.048 0.000 2.365 247 S HA -0.111 4.358 4.470 -0.001 0.000 0.221 247 S C -0.278 174.392 174.600 0.117 0.000 1.037 247 S CA 1.922 60.187 58.200 0.108 0.000 1.060 247 S CB -1.717 61.605 63.200 0.203 0.000 0.974 247 S HN 0.359 nan 8.310 nan 0.000 0.427 248 P HA -0.121 nan 4.420 nan 0.000 0.218 248 P C 0.853 178.152 177.300 -0.001 0.000 1.146 248 P CA 1.153 64.266 63.100 0.023 0.000 0.813 248 P CB -0.165 31.516 31.700 -0.031 0.000 0.778 249 N N -0.497 118.170 118.700 -0.055 0.000 2.336 249 N HA -0.037 4.703 4.740 -0.001 0.000 0.177 249 N C 1.603 177.065 175.510 -0.080 0.000 1.018 249 N CA 1.261 54.264 53.050 -0.079 0.000 0.878 249 N CB 0.032 38.447 38.487 -0.119 0.000 0.997 249 N HN 0.110 nan 8.380 nan 0.000 0.433 250 V N -2.283 117.540 119.914 -0.151 0.000 3.541 250 V HA 0.118 4.237 4.120 -0.001 0.000 0.267 250 V C 0.599 176.511 176.094 -0.304 0.000 1.213 250 V CA 0.774 62.917 62.300 -0.262 0.000 1.149 250 V CB -0.708 30.867 31.823 -0.413 0.000 0.822 250 V HN 0.080 nan 8.190 nan 0.000 0.462 251 Y N 0.721 121.066 120.300 0.075 0.000 2.588 251 Y HA 0.378 4.927 4.550 -0.001 0.000 0.247 251 Y C 2.160 178.168 175.900 0.180 0.000 1.157 251 Y CA -0.448 57.739 58.100 0.144 0.000 1.215 251 Y CB 0.048 38.587 38.460 0.133 0.000 1.245 251 Y HN 0.290 nan 8.280 nan 0.000 0.534 252 R N -0.253 120.372 120.500 0.207 0.000 2.159 252 R HA -0.049 4.290 4.340 -0.001 0.000 0.237 252 R C 0.168 176.636 176.300 0.280 0.000 1.131 252 R CA 1.550 57.744 56.100 0.157 0.000 0.982 252 R CB -0.184 30.152 30.300 0.059 0.000 0.868 252 R HN 0.017 nan 8.270 nan 0.000 0.453 253 T N -0.066 114.671 114.554 0.305 0.000 2.900 253 T HA 0.319 4.668 4.350 -0.001 0.000 0.295 253 T C -2.305 172.453 174.700 0.096 0.000 1.044 253 T CA -2.510 59.743 62.100 0.256 0.000 0.995 253 T CB 2.016 70.952 68.868 0.113 0.000 1.072 253 T HN -0.096 nan 8.240 nan 0.000 0.473 254 P HA -0.097 nan 4.420 nan 0.000 0.216 254 P C 1.460 178.691 177.300 -0.116 0.000 1.153 254 P CA 1.445 64.308 63.100 -0.395 0.000 0.858 254 P CB 0.022 31.439 31.700 -0.470 0.000 0.789 255 T N -0.180 114.340 114.554 -0.055 0.000 2.746 255 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 255 T C 1.805 176.515 174.700 0.016 0.000 1.039 255 T CA 1.437 63.530 62.100 -0.013 0.000 1.142 255 T CB -0.522 68.343 68.868 -0.005 0.000 0.866 255 T HN 0.279 nan 8.240 nan 0.000 0.444 256 E N 0.462 120.684 120.200 0.037 0.000 2.106 256 E HA -0.039 4.310 4.350 -0.001 0.000 0.192 256 E C 2.443 179.100 176.600 0.095 0.000 0.984 256 E CA 0.851 57.279 56.400 0.046 0.000 0.806 256 E CB -0.157 29.572 29.700 0.048 0.000 0.750 256 E HN 0.451 nan 8.360 nan 0.000 0.458 257 A N 0.932 123.864 122.820 0.187 0.000 1.883 257 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 257 A C 2.148 179.901 177.584 0.282 0.000 1.186 257 A CA 1.142 53.409 52.037 0.383 0.000 0.624 257 A CB -0.665 18.550 19.000 0.357 0.000 0.822 257 A HN 0.164 nan 8.150 nan 0.000 0.444 258 L N -0.870 120.421 121.223 0.112 0.000 2.046 258 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 258 L C 3.090 179.989 176.870 0.047 0.000 1.077 258 L CA 1.051 55.910 54.840 0.032 0.000 0.747 258 L CB -0.504 41.538 42.059 -0.027 0.000 0.896 258 L HN 0.447 nan 8.230 nan 0.000 0.432 259 A N -0.872 121.976 122.820 0.047 0.000 1.933 259 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 259 A C 2.503 180.128 177.584 0.068 0.000 1.175 259 A CA 1.994 54.049 52.037 0.031 0.000 0.628 259 A CB -0.512 18.488 19.000 0.000 0.000 0.814 259 A HN 0.365 nan 8.150 nan 0.000 0.444 260 S N -1.189 114.562 115.700 0.085 0.000 2.355 260 S HA -0.076 4.394 4.470 -0.001 0.000 0.222 260 S C 1.587 176.245 174.600 0.097 0.000 1.031 260 S CA 1.336 59.580 58.200 0.074 0.000 0.993 260 S CB -0.474 62.637 63.200 -0.147 0.000 0.859 260 S HN 0.550 nan 8.310 nan 0.000 0.453 261 F N 1.598 121.600 119.950 0.085 0.000 2.407 261 F HA -0.029 4.497 4.527 -0.001 0.000 0.299 261 F C 2.039 177.776 175.800 -0.105 0.000 1.097 261 F CA 0.768 58.764 58.000 -0.007 0.000 1.422 261 F CB -0.174 38.799 39.000 -0.045 0.000 1.067 261 F HN 0.177 nan 8.300 nan 0.000 0.539 262 D N -1.043 119.399 120.400 0.069 0.000 2.097 262 D HA -0.280 4.359 4.640 -0.001 0.000 0.197 262 D C 2.120 178.439 176.300 0.032 0.000 0.984 262 D CA 1.282 55.284 54.000 0.002 0.000 0.826 262 D CB -0.281 40.521 40.800 0.003 0.000 0.973 262 D HN 0.333 nan 8.370 nan 0.000 0.460 263 Y N 0.710 120.963 120.300 -0.078 0.000 2.242 263 Y HA -0.038 4.511 4.550 -0.001 0.000 0.291 263 Y C 1.824 177.668 175.900 -0.094 0.000 1.137 263 Y CA 1.192 59.243 58.100 -0.082 0.000 1.181 263 Y CB -0.428 37.976 38.460 -0.093 0.000 0.989 263 Y HN 0.064 nan 8.280 nan 0.000 0.527 264 I N -0.946 119.403 120.570 -0.369 0.000 2.202 264 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 264 I C 2.217 178.205 176.117 -0.215 0.000 1.091 264 I CA 1.239 62.257 61.300 -0.471 0.000 1.368 264 I CB -0.331 37.302 38.000 -0.611 0.000 1.058 264 I HN 0.096 nan 8.210 nan 0.000 0.410 265 V N 0.402 120.168 119.914 -0.247 0.000 2.427 265 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 265 V C 2.526 178.608 176.094 -0.020 0.000 1.051 265 V CA 1.640 63.781 62.300 -0.264 0.000 1.048 265 V CB -0.641 30.934 31.823 -0.414 0.000 0.666 265 V HN 0.307 nan 8.190 nan 0.000 0.456 266 R N 0.006 120.488 120.500 -0.029 0.000 2.066 266 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 266 R C 2.309 178.629 176.300 0.033 0.000 1.131 266 R CA 1.274 57.388 56.100 0.023 0.000 0.955 266 R CB -0.342 29.984 30.300 0.043 0.000 0.851 266 R HN 0.382 nan 8.270 nan 0.000 0.432 267 E N -0.573 119.614 120.200 -0.022 0.000 2.152 267 E HA 0.061 4.410 4.350 -0.001 0.000 0.192 267 E C 0.833 177.433 176.600 0.000 0.000 0.983 267 E CA 1.034 57.409 56.400 -0.041 0.000 0.818 267 E CB -0.180 29.390 29.700 -0.217 0.000 0.758 267 E HN 0.359 nan 8.360 nan 0.000 0.467 268 G N -0.244 108.588 108.800 0.055 0.000 2.543 268 G HA2 0.265 4.224 3.960 -0.001 0.000 0.267 268 G HA3 0.265 4.224 3.960 -0.001 0.000 0.267 268 G C -0.849 174.151 174.900 0.167 0.000 1.406 268 G CA -0.572 44.603 45.100 0.126 0.000 1.048 268 G HN 0.060 nan 8.290 nan 0.000 0.548 269 K N -0.254 120.182 120.400 0.059 0.000 2.404 269 K HA 0.537 4.856 4.320 -0.001 0.000 0.257 269 K C -1.700 174.816 176.600 -0.139 0.000 1.026 269 K CA -0.398 55.898 56.287 0.015 0.000 0.951 269 K CB 0.233 32.721 32.500 -0.020 0.000 1.203 269 K HN 0.203 nan 8.250 nan 0.000 0.446 270 F N 1.194 121.166 119.950 0.036 0.000 2.588 270 F HA 0.426 4.952 4.527 -0.001 0.000 0.310 270 F C 0.797 176.620 175.800 0.039 0.000 1.082 270 F CA -0.855 57.169 58.000 0.040 0.000 0.929 270 F CB 2.052 41.077 39.000 0.041 0.000 1.254 270 F HN 0.548 nan 8.300 nan 0.000 0.455 271 G N 0.592 109.530 108.800 0.230 0.000 2.491 271 G HA2 0.375 4.334 3.960 -0.001 0.000 0.242 271 G HA3 0.375 4.334 3.960 -0.001 0.000 0.242 271 G C 0.856 175.842 174.900 0.143 0.000 1.266 271 G CA 0.024 45.211 45.100 0.145 0.000 0.844 271 G HN 1.005 nan 8.290 nan 0.000 0.571 272 A N 1.784 124.664 122.820 0.100 0.000 1.997 272 A HA -0.118 4.201 4.320 -0.001 0.000 0.221 272 A C 2.478 180.107 177.584 0.074 0.000 1.172 272 A CA 2.318 54.403 52.037 0.080 0.000 0.645 272 A CB -0.589 18.447 19.000 0.060 0.000 0.813 272 A HN 1.167 nan 8.150 nan 0.000 0.454 273 V N 0.820 120.780 119.914 0.077 0.000 2.273 273 V HA -0.196 3.924 4.120 -0.001 0.000 0.242 273 V C 2.387 178.529 176.094 0.080 0.000 1.035 273 V CA 2.348 64.689 62.300 0.068 0.000 1.013 273 V CB -0.630 31.228 31.823 0.059 0.000 0.652 273 V HN 0.845 nan 8.190 nan 0.000 0.452 274 E N 0.060 120.328 120.200 0.113 0.000 2.338 274 E HA -0.053 4.296 4.350 -0.001 0.000 0.197 274 E C 2.041 178.714 176.600 0.123 0.000 1.007 274 E CA 1.296 57.783 56.400 0.145 0.000 0.849 274 E CB -0.692 29.137 29.700 0.214 0.000 0.774 274 E HN 0.612 nan 8.360 nan 0.000 0.506 275 G N 1.661 110.517 108.800 0.094 0.000 2.414 275 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.215 275 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.215 275 G C 1.788 176.639 174.900 -0.081 0.000 1.188 275 G CA 1.034 46.091 45.100 -0.071 0.000 0.783 275 G HN 0.423 nan 8.290 nan 0.000 0.537 276 A N 0.070 122.900 122.820 0.017 0.000 1.908 276 A HA 0.051 4.370 4.320 -0.001 0.000 0.218 276 A C 2.614 180.263 177.584 0.109 0.000 1.181 276 A CA 1.968 54.053 52.037 0.079 0.000 0.627 276 A CB -0.658 18.399 19.000 0.096 0.000 0.818 276 A HN 0.262 nan 8.150 nan 0.000 0.445 277 V N -0.197 119.752 119.914 0.058 0.000 2.223 277 V HA -0.237 3.882 4.120 -0.001 0.000 0.244 277 V C 3.080 179.163 176.094 -0.018 0.000 1.045 277 V CA 2.017 64.344 62.300 0.045 0.000 1.000 277 V CB -1.415 30.430 31.823 0.036 0.000 0.635 277 V HN 0.611 nan 8.190 nan 0.000 0.445 278 A N -0.515 122.269 122.820 -0.061 0.000 1.986 278 A HA -0.295 4.024 4.320 -0.001 0.000 0.220 278 A C 2.314 179.722 177.584 -0.293 0.000 1.171 278 A CA 2.170 54.117 52.037 -0.150 0.000 0.640 278 A CB -0.570 18.364 19.000 -0.110 0.000 0.811 278 A HN 0.397 nan 8.150 nan 0.000 0.451 279 K N -1.129 119.144 120.400 -0.212 0.000 2.032 279 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 279 K C 1.694 177.987 176.600 -0.511 0.000 1.048 279 K CA 2.023 58.128 56.287 -0.303 0.000 0.927 279 K CB -0.376 31.893 32.500 -0.385 0.000 0.712 279 K HN 0.643 nan 8.250 nan 0.000 0.441 280 Y N -0.700 119.503 120.300 -0.162 0.000 2.343 280 Y HA 0.070 4.619 4.550 -0.001 0.000 0.294 280 Y C 2.396 178.167 175.900 -0.215 0.000 1.122 280 Y CA 0.458 58.466 58.100 -0.154 0.000 1.173 280 Y CB -0.143 38.258 38.460 -0.097 0.000 1.077 280 Y HN -0.114 nan 8.280 nan 0.000 0.542 281 M N -0.413 119.139 119.600 -0.081 0.000 2.099 281 M HA -0.075 4.404 4.480 -0.001 0.000 0.262 281 M C 2.375 178.483 176.300 -0.321 0.000 1.067 281 M CA 1.670 56.885 55.300 -0.142 0.000 1.124 281 M CB -1.500 31.044 32.600 -0.094 0.000 1.353 281 M HN 0.426 nan 8.290 nan 0.000 0.410 282 G N -0.184 108.254 108.800 -0.603 0.000 2.408 282 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.217 282 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.217 282 G C 1.656 175.796 174.900 -1.268 0.000 1.150 282 G CA 1.045 45.468 45.100 -1.128 0.000 0.776 282 G HN 0.531 nan 8.290 nan 0.000 0.542 283 A N 1.177 123.395 122.820 -1.003 0.000 1.902 283 A HA 0.270 4.589 4.320 -0.001 0.000 0.217 283 A C 2.798 180.274 177.584 -0.181 0.000 1.181 283 A CA 2.227 54.038 52.037 -0.376 0.000 0.623 283 A CB -0.744 18.161 19.000 -0.158 0.000 0.818 283 A HN 0.702 nan 8.150 nan 0.000 0.443 284 A N -0.051 122.662 122.820 -0.178 0.000 1.855 284 A HA 0.177 4.496 4.320 -0.001 0.000 0.215 284 A C 2.563 180.124 177.584 -0.039 0.000 1.191 284 A CA 2.208 54.212 52.037 -0.055 0.000 0.613 284 A CB -1.246 17.721 19.000 -0.054 0.000 0.829 284 A HN 1.104 nan 8.150 nan 0.000 0.442 285 A N -1.001 121.739 122.820 -0.133 0.000 1.892 285 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 285 A C 2.154 179.654 177.584 -0.140 0.000 1.188 285 A CA 2.361 54.327 52.037 -0.119 0.000 0.631 285 A CB -0.533 18.381 19.000 -0.143 0.000 0.822 285 A HN 0.420 nan 8.150 nan 0.000 0.447 286 M N -2.001 117.448 119.600 -0.252 0.000 2.229 286 M HA -0.056 4.424 4.480 -0.001 0.000 0.264 286 M C 2.053 178.184 176.300 -0.281 0.000 1.063 286 M CA 1.083 56.132 55.300 -0.418 0.000 1.114 286 M CB -1.509 30.515 32.600 -0.959 0.000 1.387 286 M HN 0.685 nan 8.290 nan 0.000 0.420 287 Y N 0.651 120.829 120.300 -0.203 0.000 2.200 287 Y HA -0.177 4.372 4.550 -0.001 0.000 0.290 287 Y C 1.949 177.834 175.900 -0.026 0.000 1.137 287 Y CA 1.602 59.683 58.100 -0.032 0.000 1.163 287 Y CB -0.129 38.335 38.460 0.007 0.000 0.988 287 Y HN 0.107 nan 8.280 nan 0.000 0.518 288 L N -0.362 120.797 121.223 -0.108 0.000 2.049 288 L HA -0.145 4.195 4.340 -0.001 0.000 0.203 288 L C 2.415 179.197 176.870 -0.146 0.000 1.074 288 L CA 1.169 55.912 54.840 -0.163 0.000 0.749 288 L CB -0.546 41.496 42.059 -0.028 0.000 0.907 288 L HN 0.202 nan 8.230 nan 0.000 0.439 289 I N 0.133 120.640 120.570 -0.106 0.000 2.315 289 I HA -0.316 3.853 4.170 -0.001 0.000 0.251 289 I C 2.636 178.710 176.117 -0.072 0.000 1.125 289 I CA 1.688 62.940 61.300 -0.081 0.000 1.392 289 I CB -0.209 37.745 38.000 -0.076 0.000 1.065 289 I HN 0.376 nan 8.210 nan 0.000 0.424 290 S N -0.093 115.553 115.700 -0.090 0.000 2.489 290 S HA -0.043 4.427 4.470 -0.001 0.000 0.228 290 S C 1.882 176.442 174.600 -0.068 0.000 0.995 290 S CA 0.253 58.431 58.200 -0.037 0.000 0.934 290 S CB -0.117 63.107 63.200 0.039 0.000 0.771 290 S HN 0.273 nan 8.310 nan 0.000 0.522 291 K N 1.446 121.761 120.400 -0.142 0.000 2.147 291 K HA 0.086 4.405 4.320 -0.001 0.000 0.205 291 K C 2.066 178.622 176.600 -0.072 0.000 1.049 291 K CA 0.978 57.178 56.287 -0.144 0.000 0.936 291 K CB -0.210 32.166 32.500 -0.208 0.000 0.722 291 K HN 0.369 nan 8.250 nan 0.000 0.446 292 R N 0.265 120.731 120.500 -0.056 0.000 2.140 292 R HA 0.183 4.522 4.340 -0.001 0.000 0.213 292 R C 2.349 178.647 176.300 -0.003 0.000 1.059 292 R CA 0.249 56.330 56.100 -0.032 0.000 1.000 292 R CB -0.232 30.047 30.300 -0.035 0.000 0.910 292 R HN 0.039 nan 8.270 nan 0.000 0.455 293 L N 0.958 122.193 121.223 0.020 0.000 2.083 293 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 293 L C 2.407 179.361 176.870 0.139 0.000 1.083 293 L CA 1.524 56.427 54.840 0.105 0.000 0.752 293 L CB -0.446 41.666 42.059 0.088 0.000 0.899 293 L HN 0.218 nan 8.230 nan 0.000 0.433 294 K N 0.064 120.497 120.400 0.056 0.000 2.097 294 K HA -0.205 4.115 4.320 -0.001 0.000 0.206 294 K C 2.349 178.990 176.600 0.069 0.000 1.049 294 K CA 1.783 58.101 56.287 0.051 0.000 0.933 294 K CB -0.081 32.423 32.500 0.007 0.000 0.717 294 K HN 0.217 nan 8.250 nan 0.000 0.442 295 S N 0.675 116.396 115.700 0.035 0.000 2.348 295 S HA -0.177 4.292 4.470 -0.001 0.000 0.219 295 S C 2.230 176.837 174.600 0.013 0.000 1.033 295 S CA 0.954 59.168 58.200 0.023 0.000 0.974 295 S CB -0.445 62.755 63.200 -0.001 0.000 0.868 295 S HN 0.534 nan 8.310 nan 0.000 0.459 296 R N 0.419 120.902 120.500 -0.029 0.000 2.119 296 R HA -0.151 4.188 4.340 -0.001 0.000 0.246 296 R C 1.797 177.990 176.300 -0.179 0.000 1.146 296 R CA 2.135 58.160 56.100 -0.125 0.000 0.962 296 R CB -0.738 29.442 30.300 -0.201 0.000 0.863 296 R HN 0.579 nan 8.270 nan 0.000 0.442 297 H N 0.588 119.665 119.070 0.012 0.000 2.536 297 H HA 0.158 4.713 4.556 -0.001 0.000 0.276 297 H C -0.037 175.391 175.328 0.167 0.000 1.019 297 H CA 0.583 56.676 56.048 0.075 0.000 1.159 297 H CB 0.139 29.919 29.762 0.030 0.000 1.373 297 H HN 0.215 nan 8.280 nan 0.000 0.584 298 R N -0.257 120.345 120.500 0.171 0.000 3.336 298 R HA -0.180 4.159 4.340 -0.001 0.000 0.260 298 R C -0.811 175.617 176.300 0.214 0.000 1.032 298 R CA -0.019 56.173 56.100 0.153 0.000 0.693 298 R CB -2.062 28.312 30.300 0.123 0.000 1.134 298 R HN 0.050 nan 8.270 nan 0.000 0.433 299 L N 0.796 122.135 121.223 0.194 0.000 2.399 299 L HA 0.252 4.592 4.340 -0.001 0.000 0.265 299 L C 1.219 178.157 176.870 0.114 0.000 1.089 299 L CA -0.024 54.927 54.840 0.186 0.000 0.802 299 L CB 1.103 43.233 42.059 0.117 0.000 1.180 299 L HN 0.168 nan 8.230 nan 0.000 0.454 300 Q N 0.440 120.301 119.800 0.102 0.000 2.500 300 Q HA 0.026 4.365 4.340 -0.001 0.000 0.215 300 Q C -0.003 176.020 176.000 0.038 0.000 1.062 300 Q CA -0.373 55.469 55.803 0.066 0.000 0.996 300 Q CB 0.428 29.203 28.738 0.062 0.000 1.239 300 Q HN 0.518 nan 8.270 nan 0.000 0.578 301 D N 0.085 120.503 120.400 0.029 0.000 2.149 301 D HA -0.103 4.536 4.640 -0.001 0.000 0.201 301 D C 0.230 176.534 176.300 0.006 0.000 0.972 301 D CA 0.948 54.959 54.000 0.017 0.000 0.835 301 D CB 0.054 40.865 40.800 0.020 0.000 0.966 301 D HN 0.280 nan 8.370 nan 0.000 0.476 302 N N 0.039 118.741 118.700 0.003 0.000 2.719 302 N HA 0.013 4.752 4.740 -0.001 0.000 0.243 302 N C 0.561 176.036 175.510 -0.058 0.000 1.104 302 N CA -0.076 52.962 53.050 -0.021 0.000 0.981 302 N CB 0.666 39.149 38.487 -0.006 0.000 1.290 302 N HN -0.191 nan 8.380 nan 0.000 0.513 303 V N 2.370 122.245 119.914 -0.065 0.000 2.660 303 V HA -0.229 3.890 4.120 -0.001 0.000 0.257 303 V C 2.376 178.354 176.094 -0.194 0.000 1.088 303 V CA 1.271 63.516 62.300 -0.092 0.000 1.106 303 V CB -0.579 31.196 31.823 -0.079 0.000 0.686 303 V HN 0.492 nan 8.190 nan 0.000 0.481 304 R N 0.383 120.717 120.500 -0.276 0.000 2.096 304 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 304 R C 2.231 177.990 176.300 -0.902 0.000 1.127 304 R CA 1.200 56.947 56.100 -0.590 0.000 0.968 304 R CB -0.489 29.497 30.300 -0.525 0.000 0.861 304 R HN 0.447 nan 8.270 nan 0.000 0.440 305 E N 0.445 120.378 120.200 -0.445 0.000 2.150 305 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 305 E C 1.379 177.940 176.600 -0.065 0.000 0.985 305 E CA 1.031 57.312 56.400 -0.199 0.000 0.814 305 E CB -0.181 29.516 29.700 -0.004 0.000 0.752 305 E HN 0.335 nan 8.360 nan 0.000 0.466 306 D N 0.523 120.894 120.400 -0.049 0.000 2.144 306 D HA -0.113 4.527 4.640 -0.001 0.000 0.200 306 D C 2.079 178.423 176.300 0.074 0.000 0.978 306 D CA 0.333 54.392 54.000 0.097 0.000 0.833 306 D CB -0.113 40.746 40.800 0.098 0.000 0.961 306 D HN 0.154 nan 8.370 nan 0.000 0.470 307 L N -0.003 121.154 121.223 -0.110 0.000 2.027 307 L HA -0.197 4.142 4.340 -0.001 0.000 0.206 307 L C 2.327 179.272 176.870 0.126 0.000 1.074 307 L CA 1.280 56.073 54.840 -0.078 0.000 0.745 307 L CB -0.355 41.577 42.059 -0.212 0.000 0.898 307 L HN 0.174 nan 8.230 nan 0.000 0.433 308 Y N 0.080 120.428 120.300 0.080 0.000 2.181 308 Y HA -0.277 4.272 4.550 -0.001 0.000 0.288 308 Y C 2.602 178.601 175.900 0.165 0.000 1.146 308 Y CA 0.830 58.991 58.100 0.103 0.000 1.164 308 Y CB -0.173 38.337 38.460 0.083 0.000 0.982 308 Y HN 0.277 nan 8.280 nan 0.000 0.515 309 E N 0.615 121.017 120.200 0.337 0.000 2.058 309 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 309 E C 2.442 179.274 176.600 0.386 0.000 0.997 309 E CA 1.039 57.626 56.400 0.312 0.000 0.801 309 E CB -0.266 29.605 29.700 0.284 0.000 0.746 309 E HN 0.460 nan 8.360 nan 0.000 0.450 310 A N 1.415 124.529 122.820 0.489 0.000 1.883 310 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 310 A C 2.399 180.365 177.584 0.637 0.000 1.186 310 A CA 1.901 54.379 52.037 0.735 0.000 0.624 310 A CB -0.819 18.572 19.000 0.651 0.000 0.822 310 A HN 0.316 nan 8.150 nan 0.000 0.444 311 A N -0.016 123.072 122.820 0.447 0.000 1.883 311 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 311 A C 1.819 179.593 177.584 0.317 0.000 1.186 311 A CA 2.000 54.264 52.037 0.378 0.000 0.624 311 A CB -0.666 18.509 19.000 0.292 0.000 0.822 311 A HN 0.479 nan 8.150 nan 0.000 0.444 312 D N -0.693 119.865 120.400 0.262 0.000 2.144 312 D HA -0.135 4.505 4.640 -0.001 0.000 0.200 312 D C 1.884 178.250 176.300 0.108 0.000 0.978 312 D CA 1.466 55.567 54.000 0.168 0.000 0.833 312 D CB -0.272 40.627 40.800 0.164 0.000 0.961 312 D HN 0.597 nan 8.370 nan 0.000 0.470 313 K N 0.077 120.583 120.400 0.178 0.000 2.152 313 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 313 K C 2.135 178.720 176.600 -0.026 0.000 1.048 313 K CA 0.934 57.291 56.287 0.117 0.000 0.933 313 K CB -0.089 32.545 32.500 0.224 0.000 0.721 313 K HN 0.288 nan 8.250 nan 0.000 0.447 314 W N 1.318 122.494 121.300 -0.207 0.000 2.408 314 W HA -0.192 4.467 4.660 -0.001 0.000 0.311 314 W C 1.736 177.945 176.519 -0.516 0.000 1.190 314 W CA 1.606 58.638 57.345 -0.522 0.000 1.321 314 W CB -0.404 28.854 29.460 -0.336 0.000 1.143 314 W HN 0.017 nan 8.180 nan 0.000 0.501 315 V N 1.465 121.074 119.914 -0.509 0.000 2.469 315 V HA -0.163 3.957 4.120 -0.001 0.000 0.251 315 V C 2.176 177.976 176.094 -0.490 0.000 1.064 315 V CA 2.583 64.552 62.300 -0.551 0.000 1.066 315 V CB -1.337 30.393 31.823 -0.155 0.000 0.667 315 V HN 0.165 nan 8.190 nan 0.000 0.461 316 A N 0.305 122.913 122.820 -0.353 0.000 1.968 316 A HA 0.229 4.548 4.320 -0.001 0.000 0.217 316 A C 2.501 179.865 177.584 -0.366 0.000 1.169 316 A CA 1.906 53.780 52.037 -0.271 0.000 0.638 316 A CB -0.956 17.955 19.000 -0.149 0.000 0.812 316 A HN 1.015 nan 8.150 nan 0.000 0.446 317 A N -0.544 121.943 122.820 -0.554 0.000 1.898 317 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 317 A C 2.166 179.293 177.584 -0.761 0.000 1.181 317 A CA 1.656 53.300 52.037 -0.654 0.000 0.620 317 A CB -0.845 17.477 19.000 -1.129 0.000 0.819 317 A HN 0.354 nan 8.150 nan 0.000 0.442 318 V N -0.716 118.576 119.914 -1.037 0.000 2.490 318 V HA 0.141 4.260 4.120 -0.001 0.000 0.250 318 V C 1.670 177.490 176.094 -0.456 0.000 1.061 318 V CA 1.164 62.964 62.300 -0.834 0.000 1.064 318 V CB -1.765 29.481 31.823 -0.962 0.000 0.670 318 V HN 1.217 nan 8.190 nan 0.000 0.461 319 G N 0.848 109.408 108.800 -0.400 0.000 2.741 319 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.222 319 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.222 319 G C 0.016 174.795 174.900 -0.203 0.000 1.364 319 G CA 0.210 45.160 45.100 -0.250 0.000 0.866 319 G HN 0.583 nan 8.290 nan 0.000 0.555 320 K N -1.018 119.294 120.400 -0.147 0.000 2.387 320 K HA 0.418 4.737 4.320 -0.001 0.000 0.203 320 K C 0.765 177.307 176.600 -0.096 0.000 1.030 320 K CA 0.718 56.934 56.287 -0.118 0.000 1.099 320 K CB 0.845 33.283 32.500 -0.103 0.000 0.863 320 K HN 0.270 nan 8.250 nan 0.000 0.529 321 D N 1.765 122.109 120.400 -0.094 0.000 2.349 321 D HA 0.074 4.713 4.640 -0.001 0.000 0.214 321 D C -0.280 175.982 176.300 -0.064 0.000 1.063 321 D CA 0.223 54.181 54.000 -0.069 0.000 0.847 321 D CB 0.415 41.180 40.800 -0.058 0.000 0.933 321 D HN 0.379 nan 8.370 nan 0.000 0.513 322 R N -0.631 119.819 120.500 -0.084 0.000 2.643 322 R HA 0.348 4.688 4.340 -0.001 0.000 0.269 322 R C -2.516 173.712 176.300 -0.120 0.000 1.037 322 R CA -1.167 54.890 56.100 -0.071 0.000 0.894 322 R CB 1.018 31.295 30.300 -0.039 0.000 1.238 322 R HN -0.339 nan 8.270 nan 0.000 0.459 323 P HA -0.020 nan 4.420 nan 0.000 0.216 323 P C -0.416 176.558 177.300 -0.543 0.000 1.153 323 P CA 1.084 63.916 63.100 -0.447 0.000 0.844 323 P CB 0.205 31.528 31.700 -0.629 0.000 0.787 324 F N -2.269 117.760 119.950 0.131 0.000 2.593 324 F HA 0.435 4.961 4.527 -0.001 0.000 0.320 324 F C 1.990 177.843 175.800 0.087 0.000 1.060 324 F CA -1.181 56.957 58.000 0.230 0.000 0.940 324 F CB 0.953 40.064 39.000 0.185 0.000 1.268 324 F HN -0.334 nan 8.300 nan 0.000 0.475 325 M N 1.109 120.867 119.600 0.264 0.000 2.267 325 M HA -0.032 4.447 4.480 -0.001 0.000 0.263 325 M C 1.653 178.036 176.300 0.138 0.000 1.063 325 M CA 2.316 57.632 55.300 0.026 0.000 1.090 325 M CB -0.344 32.246 32.600 -0.016 0.000 1.392 325 M HN 0.840 nan 8.290 nan 0.000 0.422 326 G N -0.618 108.325 108.800 0.238 0.000 2.920 326 G HA2 0.380 4.340 3.960 -0.001 0.000 0.208 326 G HA3 0.380 4.340 3.960 -0.001 0.000 0.208 326 G C 0.869 175.876 174.900 0.179 0.000 1.159 326 G CA 0.420 45.633 45.100 0.189 0.000 0.784 326 G HN 0.826 nan 8.290 nan 0.000 0.535 327 G N -0.019 108.900 108.800 0.199 0.000 2.972 327 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.265 327 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.265 327 G C 1.005 176.043 174.900 0.230 0.000 1.506 327 G CA 0.633 45.828 45.100 0.159 0.000 1.016 327 G HN 0.326 nan 8.290 nan 0.000 0.563 328 Q N 1.025 120.946 119.800 0.202 0.000 2.020 328 Q HA 0.242 4.581 4.340 -0.001 0.000 0.198 328 Q C 1.065 177.303 176.000 0.397 0.000 0.974 328 Q CA 2.206 58.147 55.803 0.229 0.000 0.829 328 Q CB -0.109 28.710 28.738 0.134 0.000 0.894 328 Q HN 0.723 nan 8.270 nan 0.000 0.433 329 K N 0.202 120.737 120.400 0.224 0.000 2.166 329 K HA 0.469 4.788 4.320 -0.001 0.000 0.245 329 K C -2.547 173.889 176.600 -0.272 0.000 0.967 329 K CA -2.303 53.969 56.287 -0.026 0.000 0.863 329 K CB 0.381 32.917 32.500 0.059 0.000 1.107 329 K HN -0.153 nan 8.250 nan 0.000 0.436 330 P HA 0.044 nan 4.420 nan 0.000 0.274 330 P C -1.198 175.878 177.300 -0.373 0.000 1.231 330 P CA -0.363 62.339 63.100 -0.664 0.000 0.790 330 P CB 0.605 31.680 31.700 -1.041 0.000 0.951 331 N N 0.867 119.521 118.700 -0.077 0.000 2.592 331 N HA 0.213 4.952 4.740 -0.001 0.000 0.292 331 N C 0.703 176.266 175.510 0.089 0.000 1.260 331 N CA -0.851 52.215 53.050 0.027 0.000 0.910 331 N CB 0.344 38.919 38.487 0.148 0.000 1.257 331 N HN -0.085 nan 8.380 nan 0.000 0.569 332 L N 0.043 121.366 121.223 0.167 0.000 2.197 332 L HA -0.186 4.154 4.340 -0.001 0.000 0.215 332 L C 2.495 179.489 176.870 0.206 0.000 1.095 332 L CA 1.803 56.758 54.840 0.191 0.000 0.764 332 L CB -1.580 40.594 42.059 0.192 0.000 0.897 332 L HN 0.861 nan 8.230 nan 0.000 0.436 333 A N -1.417 121.556 122.820 0.254 0.000 1.930 333 A HA -0.127 4.193 4.320 -0.001 0.000 0.215 333 A C 2.060 179.801 177.584 0.262 0.000 1.176 333 A CA 1.240 53.457 52.037 0.299 0.000 0.632 333 A CB -0.342 18.914 19.000 0.427 0.000 0.819 333 A HN 0.389 nan 8.150 nan 0.000 0.445 334 D N -0.097 120.521 120.400 0.362 0.000 2.097 334 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 334 D C 1.635 178.164 176.300 0.381 0.000 0.984 334 D CA 1.066 55.402 54.000 0.560 0.000 0.826 334 D CB -0.115 40.991 40.800 0.509 0.000 0.973 334 D HN 0.233 nan 8.370 nan 0.000 0.460 335 L N 0.996 122.314 121.223 0.159 0.000 2.275 335 L HA -0.039 4.300 4.340 -0.001 0.000 0.215 335 L C 2.338 179.333 176.870 0.209 0.000 1.119 335 L CA 0.742 55.663 54.840 0.135 0.000 0.790 335 L CB -1.017 41.085 42.059 0.071 0.000 0.919 335 L HN -0.090 nan 8.230 nan 0.000 0.443 336 A N -1.083 121.844 122.820 0.177 0.000 1.854 336 A HA -0.090 4.230 4.320 -0.001 0.000 0.214 336 A C 2.318 179.961 177.584 0.098 0.000 1.192 336 A CA 1.607 53.729 52.037 0.141 0.000 0.611 336 A CB -0.728 18.360 19.000 0.147 0.000 0.832 336 A HN 0.164 nan 8.150 nan 0.000 0.442 337 V N -1.191 118.748 119.914 0.043 0.000 2.427 337 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 337 V C 2.347 178.564 176.094 0.205 0.000 1.051 337 V CA 1.960 64.236 62.300 -0.039 0.000 1.048 337 V CB -1.132 30.325 31.823 -0.609 0.000 0.666 337 V HN 0.701 nan 8.190 nan 0.000 0.456 338 Y N 1.997 122.456 120.300 0.265 0.000 2.114 338 Y HA -0.128 4.422 4.550 -0.001 0.000 0.284 338 Y C 2.422 178.384 175.900 0.103 0.000 1.143 338 Y CA 1.950 60.147 58.100 0.160 0.000 1.135 338 Y CB -0.778 37.601 38.460 -0.135 0.000 0.980 338 Y HN 0.203 nan 8.280 nan 0.000 0.499 339 G N -0.382 108.432 108.800 0.024 0.000 2.442 339 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.219 339 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.219 339 G C 1.624 176.465 174.900 -0.099 0.000 1.141 339 G CA 1.353 46.409 45.100 -0.073 0.000 0.763 339 G HN 0.398 nan 8.290 nan 0.000 0.554 340 V N 0.615 120.495 119.914 -0.056 0.000 2.379 340 V HA -0.054 4.066 4.120 -0.001 0.000 0.245 340 V C 2.863 178.913 176.094 -0.072 0.000 1.044 340 V CA 1.356 63.594 62.300 -0.103 0.000 1.036 340 V CB -0.252 31.496 31.823 -0.125 0.000 0.664 340 V HN 0.348 nan 8.190 nan 0.000 0.453 341 L N -0.245 120.991 121.223 0.022 0.000 2.131 341 L HA -0.088 4.252 4.340 -0.001 0.000 0.206 341 L C 2.678 179.646 176.870 0.163 0.000 1.087 341 L CA 1.485 56.413 54.840 0.147 0.000 0.767 341 L CB -0.672 41.594 42.059 0.345 0.000 0.917 341 L HN 0.282 nan 8.230 nan 0.000 0.441 342 R N 0.443 120.951 120.500 0.012 0.000 2.133 342 R HA -0.195 4.145 4.340 -0.001 0.000 0.247 342 R C 2.135 178.352 176.300 -0.139 0.000 1.151 342 R CA 1.619 57.651 56.100 -0.114 0.000 0.971 342 R CB -0.532 29.532 30.300 -0.393 0.000 0.866 342 R HN 0.146 nan 8.270 nan 0.000 0.447 343 V N 1.105 120.971 119.914 -0.080 0.000 2.527 343 V HA -0.265 3.854 4.120 -0.001 0.000 0.255 343 V C 2.008 178.110 176.094 0.014 0.000 1.081 343 V CA 2.081 64.367 62.300 -0.024 0.000 1.092 343 V CB -0.252 31.534 31.823 -0.062 0.000 0.673 343 V HN 0.470 nan 8.190 nan 0.000 0.470 344 M N -1.306 118.264 119.600 -0.050 0.000 2.428 344 M HA 0.133 4.612 4.480 -0.001 0.000 0.239 344 M C 0.500 176.619 176.300 -0.301 0.000 1.121 344 M CA 0.171 55.432 55.300 -0.065 0.000 1.019 344 M CB 0.111 32.762 32.600 0.085 0.000 1.485 344 M HN 0.251 nan 8.290 nan 0.000 0.484 345 E N 1.256 121.071 120.200 -0.641 0.000 2.558 345 E HA 0.025 4.375 4.350 -0.001 0.000 0.255 345 E C 1.041 177.258 176.600 -0.639 0.000 0.968 345 E CA 0.946 56.721 56.400 -1.042 0.000 0.939 345 E CB 0.336 29.550 29.700 -0.809 0.000 0.921 345 E HN 0.587 nan 8.360 nan 0.000 0.477 346 G N 2.438 110.961 108.800 -0.462 0.000 2.232 346 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.226 346 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.226 346 G C -0.030 174.715 174.900 -0.258 0.000 0.996 346 G CA -0.326 44.572 45.100 -0.338 0.000 0.626 346 G HN 0.326 nan 8.290 nan 0.000 0.509 347 L N 1.412 122.495 121.223 -0.233 0.000 2.399 347 L HA 0.558 4.897 4.340 -0.001 0.000 0.265 347 L C 1.388 178.242 176.870 -0.027 0.000 1.089 347 L CA -0.423 54.334 54.840 -0.140 0.000 0.802 347 L CB 0.791 42.760 42.059 -0.149 0.000 1.180 347 L HN -0.006 nan 8.230 nan 0.000 0.454 348 D N 1.313 121.697 120.400 -0.027 0.000 2.123 348 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 348 D C 1.913 178.218 176.300 0.009 0.000 0.992 348 D CA 1.746 55.745 54.000 -0.002 0.000 0.833 348 D CB 0.148 40.943 40.800 -0.008 0.000 0.954 348 D HN 0.671 nan 8.370 nan 0.000 0.455 349 A N 0.326 123.143 122.820 -0.005 0.000 1.927 349 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 349 A C 2.162 179.758 177.584 0.020 0.000 1.185 349 A CA 1.394 53.425 52.037 -0.011 0.000 0.639 349 A CB -1.075 17.903 19.000 -0.036 0.000 0.820 349 A HN 0.284 nan 8.150 nan 0.000 0.451 350 F N 0.834 120.728 119.950 -0.094 0.000 2.146 350 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 350 F C 1.850 177.599 175.800 -0.085 0.000 1.096 350 F CA 1.899 59.835 58.000 -0.106 0.000 1.275 350 F CB -0.101 38.810 39.000 -0.149 0.000 1.008 350 F HN 0.225 nan 8.300 nan 0.000 0.480 351 D N 0.339 120.782 120.400 0.072 0.000 2.117 351 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 351 D C 1.844 178.114 176.300 -0.051 0.000 0.987 351 D CA 1.524 55.531 54.000 0.012 0.000 0.829 351 D CB -0.492 40.338 40.800 0.048 0.000 0.961 351 D HN 0.307 nan 8.370 nan 0.000 0.460 352 D N 0.630 121.008 120.400 -0.037 0.000 2.097 352 D HA -0.107 4.532 4.640 -0.001 0.000 0.195 352 D C 2.242 178.500 176.300 -0.069 0.000 0.989 352 D CA 0.111 54.074 54.000 -0.062 0.000 0.827 352 D CB -0.456 40.311 40.800 -0.055 0.000 0.966 352 D HN 0.132 nan 8.370 nan 0.000 0.456 353 L N 0.327 121.518 121.223 -0.052 0.000 1.997 353 L HA -0.233 4.106 4.340 -0.001 0.000 0.216 353 L C 2.084 178.836 176.870 -0.197 0.000 1.074 353 L CA 1.453 56.249 54.840 -0.073 0.000 0.763 353 L CB -0.229 41.689 42.059 -0.235 0.000 0.890 353 L HN 0.074 nan 8.230 nan 0.000 0.434 354 M N -0.991 118.407 119.600 -0.336 0.000 2.229 354 M HA -0.222 4.257 4.480 -0.001 0.000 0.264 354 M C 2.081 178.295 176.300 -0.144 0.000 1.063 354 M CA 1.555 56.694 55.300 -0.269 0.000 1.114 354 M CB -1.212 31.191 32.600 -0.328 0.000 1.387 354 M HN 0.375 nan 8.290 nan 0.000 0.420 355 Q N -0.334 119.421 119.800 -0.076 0.000 2.245 355 Q HA -0.067 4.272 4.340 -0.001 0.000 0.201 355 Q C 1.097 177.033 176.000 -0.105 0.000 0.955 355 Q CA 1.149 56.937 55.803 -0.024 0.000 0.870 355 Q CB 0.185 28.991 28.738 0.113 0.000 0.945 355 Q HN 0.634 nan 8.270 nan 0.000 0.461 356 H N -1.786 117.041 119.070 -0.404 0.000 2.592 356 H HA 0.204 4.760 4.556 -0.001 0.000 0.279 356 H C 0.489 175.499 175.328 -0.531 0.000 1.089 356 H CA 0.736 56.447 56.048 -0.563 0.000 1.150 356 H CB 0.948 30.124 29.762 -0.977 0.000 1.575 356 H HN 0.350 nan 8.280 nan 0.000 0.547 357 T N -3.864 110.543 114.554 -0.246 0.000 3.041 357 T HA 0.016 4.365 4.350 -0.001 0.000 0.276 357 T C 0.294 175.019 174.700 0.043 0.000 0.948 357 T CA -0.221 61.824 62.100 -0.091 0.000 0.885 357 T CB -0.074 68.807 68.868 0.022 0.000 1.175 357 T HN 0.450 nan 8.240 nan 0.000 0.529 358 H N -0.345 118.724 119.070 -0.001 0.000 2.936 358 H HA -0.111 4.445 4.556 -0.001 0.000 0.276 358 H C 0.692 176.072 175.328 0.087 0.000 1.216 358 H CA 0.784 56.848 56.048 0.027 0.000 1.132 358 H CB -1.695 28.074 29.762 0.012 0.000 1.303 358 H HN 0.502 nan 8.280 nan 0.000 0.370 359 I N -0.516 120.176 120.570 0.203 0.000 3.854 359 I HA -0.085 4.085 4.170 -0.001 0.000 0.312 359 I C 2.323 178.673 176.117 0.388 0.000 1.273 359 I CA 0.644 62.133 61.300 0.316 0.000 1.298 359 I CB -0.007 38.181 38.000 0.313 0.000 1.071 359 I HN 0.348 nan 8.210 nan 0.000 0.428 360 Q N 1.583 121.516 119.800 0.222 0.000 2.045 360 Q HA -0.217 4.123 4.340 -0.001 0.000 0.206 360 Q C -0.744 175.429 176.000 0.289 0.000 0.991 360 Q CA 2.553 58.488 55.803 0.221 0.000 0.851 360 Q CB -0.851 27.945 28.738 0.098 0.000 0.911 360 Q HN 0.310 nan 8.270 nan 0.000 0.418 361 P HA -0.217 nan 4.420 nan 0.000 0.216 361 P C 0.414 177.841 177.300 0.213 0.000 1.157 361 P CA 1.686 64.895 63.100 0.182 0.000 0.880 361 P CB -0.444 31.341 31.700 0.142 0.000 0.791 362 W N -1.141 120.244 121.300 0.142 0.000 2.381 362 W HA -0.189 4.471 4.660 -0.001 0.000 0.301 362 W C 2.409 179.091 176.519 0.272 0.000 1.205 362 W CA 0.978 58.418 57.345 0.159 0.000 1.285 362 W CB -1.241 28.354 29.460 0.225 0.000 1.133 362 W HN -0.100 nan 8.180 nan 0.000 0.521 363 Y N 0.938 121.352 120.300 0.190 0.000 2.081 363 Y HA -0.322 4.227 4.550 -0.001 0.000 0.280 363 Y C 2.378 178.222 175.900 -0.093 0.000 1.163 363 Y CA 2.846 60.925 58.100 -0.035 0.000 1.135 363 Y CB -0.732 37.914 38.460 0.310 0.000 0.970 363 Y HN -0.076 nan 8.280 nan 0.000 0.498 364 L N -0.481 120.876 121.223 0.224 0.000 2.131 364 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 364 L C 2.603 179.450 176.870 -0.038 0.000 1.092 364 L CA 1.412 56.327 54.840 0.124 0.000 0.759 364 L CB -0.502 41.650 42.059 0.154 0.000 0.903 364 L HN 0.172 nan 8.230 nan 0.000 0.435 365 R N -0.409 120.043 120.500 -0.080 0.000 2.075 365 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 365 R C 2.207 178.531 176.300 0.040 0.000 1.126 365 R CA 1.086 57.160 56.100 -0.043 0.000 0.963 365 R CB -0.110 30.079 30.300 -0.185 0.000 0.858 365 R HN 0.112 nan 8.270 nan 0.000 0.435 366 V N 0.385 120.124 119.914 -0.290 0.000 2.548 366 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 366 V C 2.072 177.734 176.094 -0.721 0.000 1.055 366 V CA 1.778 63.718 62.300 -0.601 0.000 1.065 366 V CB -0.245 30.892 31.823 -1.142 0.000 0.681 366 V HN 0.409 nan 8.190 nan 0.000 0.462 367 E N 0.860 120.679 120.200 -0.635 0.000 2.028 367 E HA -0.225 4.125 4.350 -0.001 0.000 0.191 367 E C 2.444 178.930 176.600 -0.190 0.000 0.988 367 E CA 1.363 57.513 56.400 -0.417 0.000 0.799 367 E CB -0.069 29.543 29.700 -0.146 0.000 0.755 367 E HN 0.626 nan 8.360 nan 0.000 0.447 368 R N 0.187 120.624 120.500 -0.106 0.000 2.148 368 R HA 0.042 4.381 4.340 -0.001 0.000 0.227 368 R C 2.249 178.524 176.300 -0.041 0.000 1.103 368 R CA 0.947 57.020 56.100 -0.044 0.000 0.983 368 R CB -0.363 29.933 30.300 -0.006 0.000 0.874 368 R HN 0.103 nan 8.270 nan 0.000 0.451 369 A N 1.751 124.544 122.820 -0.045 0.000 2.015 369 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 369 A C 2.130 179.712 177.584 -0.005 0.000 1.163 369 A CA 0.874 52.907 52.037 -0.007 0.000 0.646 369 A CB -0.298 18.662 19.000 -0.066 0.000 0.806 369 A HN 0.235 nan 8.150 nan 0.000 0.448 370 I N -0.283 120.256 120.570 -0.051 0.000 2.296 370 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 370 I C 2.775 178.853 176.117 -0.066 0.000 1.087 370 I CA 1.625 62.910 61.300 -0.026 0.000 1.393 370 I CB -0.635 37.318 38.000 -0.078 0.000 1.093 370 I HN 0.472 nan 8.210 nan 0.000 0.421 371 T N -1.907 112.613 114.554 -0.057 0.000 2.977 371 T HA -0.191 4.158 4.350 -0.001 0.000 0.271 371 T C 1.364 176.028 174.700 -0.059 0.000 1.105 371 T CA 1.078 63.151 62.100 -0.043 0.000 1.116 371 T CB -0.437 68.416 68.868 -0.025 0.000 0.878 371 T HN 0.236 nan 8.240 nan 0.000 0.509 372 E N 1.019 121.175 120.200 -0.074 0.000 2.416 372 E HA 0.532 4.881 4.350 -0.001 0.000 0.189 372 E C 0.957 177.477 176.600 -0.133 0.000 1.091 372 E CA 0.265 56.614 56.400 -0.084 0.000 0.889 372 E CB -0.651 29.006 29.700 -0.072 0.000 1.015 372 E HN 0.743 nan 8.360 nan 0.000 0.479 373 A N 0.000 122.734 122.820 -0.144 0.000 2.254 373 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 373 A CA 0.000 51.926 52.037 -0.185 0.000 0.836 373 A CB 0.000 18.922 19.000 -0.131 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486