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 2pbj_1_B 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 0.000 176.873 176.870 0.005 0.000 1.165 100 L CA 0.000 54.845 54.840 0.008 0.000 0.813 100 L CB 0.000 42.079 42.059 0.033 0.000 0.961 101 Q N 3.623 123.420 119.800 -0.005 0.000 2.256 101 Q HA 0.600 4.940 4.340 -0.001 0.000 0.254 101 Q C -1.088 174.914 176.000 0.003 0.000 0.916 101 Q CA -0.752 55.052 55.803 0.003 0.000 0.932 101 Q CB 2.572 31.307 28.738 -0.005 0.000 1.207 101 Q HN 0.352 nan 8.270 nan 0.000 0.426 102 L N 2.340 123.584 121.223 0.034 0.000 2.333 102 L HA 0.468 4.807 4.340 -0.001 0.000 0.280 102 L C -0.225 176.681 176.870 0.060 0.000 1.004 102 L CA -0.171 54.697 54.840 0.046 0.000 0.820 102 L CB 1.867 43.974 42.059 0.079 0.000 1.247 102 L HN 0.556 nan 8.230 nan 0.000 0.416 103 T N 4.071 118.636 114.554 0.017 0.000 2.812 103 T HA 0.579 4.928 4.350 -0.001 0.000 0.282 103 T C -0.721 173.920 174.700 -0.098 0.000 0.990 103 T CA -0.361 61.698 62.100 -0.069 0.000 0.960 103 T CB 1.615 70.403 68.868 -0.133 0.000 0.948 103 T HN 0.319 nan 8.240 nan 0.000 0.438 104 L N 4.370 125.511 121.223 -0.136 0.000 2.298 104 L HA 0.562 4.901 4.340 -0.001 0.000 0.284 104 L C -1.564 175.169 176.870 -0.227 0.000 1.013 104 L CA -0.638 54.142 54.840 -0.100 0.000 0.824 104 L CB 0.301 42.325 42.059 -0.059 0.000 1.221 104 L HN 0.559 nan 8.230 nan 0.000 0.418 105 Y N 4.499 124.808 120.300 0.015 0.000 2.327 105 Y HA 0.594 5.143 4.550 -0.002 0.000 0.336 105 Y C 0.357 176.204 175.900 -0.089 0.000 1.035 105 Y CA -0.190 57.907 58.100 -0.004 0.000 1.165 105 Y CB 1.061 39.548 38.460 0.044 0.000 1.181 105 Y HN 0.703 nan 8.280 nan 0.000 0.494 106 Q N 0.382 120.156 119.800 -0.044 0.000 2.707 106 Q HA 0.573 4.912 4.340 -0.001 0.000 0.307 106 Q C -2.240 173.664 176.000 -0.160 0.000 0.934 106 Q CA -1.221 54.500 55.803 -0.136 0.000 0.753 106 Q CB 1.818 30.541 28.738 -0.024 0.000 1.478 106 Q HN 0.443 nan 8.270 nan 0.000 0.458 107 Y N 0.644 120.970 120.300 0.044 0.000 2.376 107 Y HA 0.357 4.907 4.550 0.000 0.000 0.326 107 Y C 0.813 176.708 175.900 -0.010 0.000 0.970 107 Y CA -1.377 56.727 58.100 0.008 0.000 1.248 107 Y CB 1.760 40.228 38.460 0.014 0.000 1.117 107 Y HN 0.829 nan 8.280 nan 0.000 0.476 108 K N 0.976 121.443 120.400 0.111 0.000 2.044 108 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 108 K C 1.457 178.049 176.600 -0.014 0.000 1.049 108 K CA 2.251 58.559 56.287 0.035 0.000 0.927 108 K CB 0.047 32.550 32.500 0.005 0.000 0.713 108 K HN 0.789 nan 8.250 nan 0.000 0.443 109 T N -1.535 112.963 114.554 -0.094 0.000 3.194 109 T HA 0.031 4.380 4.350 -0.001 0.000 0.251 109 T C 0.769 175.424 174.700 -0.074 0.000 1.132 109 T CA -0.124 61.877 62.100 -0.166 0.000 1.028 109 T CB -0.953 67.636 68.868 -0.464 0.000 0.976 109 T HN 0.310 nan 8.240 nan 0.000 0.535 110 C N 4.159 123.468 119.300 0.015 0.000 2.394 110 C HA 0.466 4.926 4.460 -0.001 0.000 0.362 110 C C -0.396 174.570 174.990 -0.040 0.000 1.268 110 C CA -2.354 56.693 59.018 0.048 0.000 1.828 110 C CB 1.146 29.042 27.740 0.261 0.000 2.442 110 C HN 0.259 nan 8.230 nan 0.000 0.549 111 P HA -0.199 nan 4.420 nan 0.000 0.216 111 P C 1.343 178.467 177.300 -0.293 0.000 1.154 111 P CA 1.987 64.890 63.100 -0.328 0.000 0.865 111 P CB -0.110 31.264 31.700 -0.544 0.000 0.789 112 F N 0.008 119.971 119.950 0.022 0.000 2.216 112 F HA -0.159 4.367 4.527 -0.002 0.000 0.300 112 F C 2.689 178.493 175.800 0.006 0.000 1.085 112 F CA 0.845 58.855 58.000 0.017 0.000 1.326 112 F CB -1.280 37.739 39.000 0.031 0.000 1.027 112 F HN 0.027 nan 8.300 nan 0.000 0.497 113 C N -1.618 117.771 119.300 0.149 0.000 2.505 113 C HA -0.070 4.389 4.460 -0.001 0.000 0.279 113 C C 3.028 178.047 174.990 0.050 0.000 1.316 113 C CA 0.806 59.873 59.018 0.081 0.000 1.720 113 C CB -0.974 26.809 27.740 0.071 0.000 2.050 113 C HN 0.509 nan 8.230 nan 0.000 0.493 114 S N 0.904 116.621 115.700 0.028 0.000 2.387 114 S HA -0.219 4.250 4.470 -0.001 0.000 0.230 114 S C 1.928 176.556 174.600 0.047 0.000 1.035 114 S CA 1.607 59.818 58.200 0.018 0.000 1.014 114 S CB -0.265 62.913 63.200 -0.037 0.000 0.836 114 S HN 0.636 nan 8.310 nan 0.000 0.466 115 K N 0.276 120.704 120.400 0.046 0.000 2.002 115 K HA -0.062 4.257 4.320 -0.001 0.000 0.209 115 K C 2.111 178.779 176.600 0.113 0.000 1.048 115 K CA 1.647 57.987 56.287 0.089 0.000 0.930 115 K CB -0.683 31.872 32.500 0.090 0.000 0.714 115 K HN 0.293 nan 8.250 nan 0.000 0.438 116 V N 1.522 121.474 119.914 0.064 0.000 2.332 116 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 116 V C 2.410 178.531 176.094 0.045 0.000 1.055 116 V CA 1.690 64.008 62.300 0.030 0.000 1.038 116 V CB -0.522 31.269 31.823 -0.053 0.000 0.651 116 V HN 0.307 nan 8.190 nan 0.000 0.450 117 R N -0.365 120.146 120.500 0.019 0.000 2.081 117 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 117 R C 2.454 178.841 176.300 0.144 0.000 1.131 117 R CA 1.500 57.619 56.100 0.032 0.000 0.960 117 R CB -0.569 29.796 30.300 0.109 0.000 0.856 117 R HN 0.548 nan 8.270 nan 0.000 0.436 118 A N 0.593 123.529 122.820 0.194 0.000 1.892 118 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 118 A C 1.956 179.693 177.584 0.255 0.000 1.188 118 A CA 1.528 53.719 52.037 0.257 0.000 0.631 118 A CB -0.739 18.456 19.000 0.324 0.000 0.822 118 A HN 0.461 nan 8.150 nan 0.000 0.447 119 F N 0.477 120.510 119.950 0.139 0.000 2.084 119 F HA -0.103 4.423 4.527 -0.002 0.000 0.296 119 F C 1.932 177.876 175.800 0.240 0.000 1.111 119 F CA 1.784 59.907 58.000 0.205 0.000 1.224 119 F CB -0.282 38.767 39.000 0.082 0.000 0.991 119 F HN 0.140 nan 8.300 nan 0.000 0.471 120 L N 0.106 121.394 121.223 0.109 0.000 2.017 120 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 120 L C 2.237 179.156 176.870 0.082 0.000 1.073 120 L CA 1.486 56.314 54.840 -0.019 0.000 0.745 120 L CB -0.970 40.908 42.059 -0.302 0.000 0.894 120 L HN 0.114 nan 8.230 nan 0.000 0.432 121 D N -0.070 120.430 120.400 0.166 0.000 2.104 121 D HA -0.250 4.389 4.640 -0.001 0.000 0.194 121 D C 1.933 178.251 176.300 0.030 0.000 0.994 121 D CA 1.450 55.541 54.000 0.152 0.000 0.830 121 D CB -0.318 40.582 40.800 0.167 0.000 0.959 121 D HN 0.253 nan 8.370 nan 0.000 0.452 122 F N 0.776 120.652 119.950 -0.123 0.000 2.234 122 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 122 F C 1.911 177.475 175.800 -0.394 0.000 1.087 122 F CA 1.270 59.110 58.000 -0.266 0.000 1.340 122 F CB 0.075 38.884 39.000 -0.318 0.000 1.031 122 F HN 0.087 nan 8.300 nan 0.000 0.500 123 H N 0.400 119.226 119.070 -0.406 0.000 2.567 123 H HA 0.366 4.921 4.556 -0.002 0.000 0.294 123 H C 1.354 176.505 175.328 -0.296 0.000 1.050 123 H CA 0.410 56.187 56.048 -0.453 0.000 1.168 123 H CB -0.422 29.018 29.762 -0.537 0.000 1.422 123 H HN 0.259 nan 8.280 nan 0.000 0.562 124 A N 1.347 124.054 122.820 -0.189 0.000 2.500 124 A HA -0.221 4.098 4.320 -0.001 0.000 0.296 124 A C 0.316 177.891 177.584 -0.015 0.000 1.469 124 A CA 0.396 52.373 52.037 -0.100 0.000 0.793 124 A CB -2.345 16.565 19.000 -0.151 0.000 1.042 124 A HN 0.421 nan 8.150 nan 0.000 0.409 125 L N 1.209 122.464 121.223 0.055 0.000 2.276 125 L HA 0.414 4.754 4.340 -0.001 0.000 0.286 125 L C -1.606 175.381 176.870 0.195 0.000 1.061 125 L CA -2.026 52.880 54.840 0.109 0.000 0.807 125 L CB 1.256 43.386 42.059 0.118 0.000 1.177 125 L HN 0.275 nan 8.230 nan 0.000 0.429 126 P HA 0.208 nan 4.420 nan 0.000 0.276 126 P C -1.612 175.781 177.300 0.155 0.000 1.230 126 P CA 0.008 63.142 63.100 0.058 0.000 0.776 126 P CB 0.757 32.458 31.700 0.003 0.000 0.888 127 Y N -1.202 119.087 120.300 -0.018 0.000 2.624 127 Y HA 0.503 5.052 4.550 -0.002 0.000 0.334 127 Y C -1.067 174.806 175.900 -0.044 0.000 1.155 127 Y CA -1.237 56.846 58.100 -0.027 0.000 1.046 127 Y CB 1.048 39.500 38.460 -0.013 0.000 1.316 127 Y HN 0.261 nan 8.280 nan 0.000 0.457 128 Q N 1.941 121.773 119.800 0.053 0.000 2.257 128 Q HA 0.682 5.022 4.340 -0.001 0.000 0.262 128 Q C -1.016 175.003 176.000 0.031 0.000 0.997 128 Q CA -1.428 54.347 55.803 -0.048 0.000 0.873 128 Q CB 3.208 31.904 28.738 -0.070 0.000 1.312 128 Q HN 0.778 nan 8.270 nan 0.000 0.450 129 V N -1.070 118.832 119.914 -0.020 0.000 2.555 129 V HA 0.743 4.862 4.120 -0.001 0.000 0.302 129 V C -0.594 175.433 176.094 -0.112 0.000 1.038 129 V CA -0.819 61.467 62.300 -0.023 0.000 0.887 129 V CB 1.624 33.490 31.823 0.071 0.000 0.991 129 V HN 0.530 nan 8.190 nan 0.000 0.434 130 V N 2.944 122.731 119.914 -0.213 0.000 2.350 130 V HA 0.657 4.776 4.120 -0.001 0.000 0.285 130 V C -0.200 175.859 176.094 -0.058 0.000 1.014 130 V CA -0.297 61.908 62.300 -0.158 0.000 0.831 130 V CB 1.178 32.852 31.823 -0.249 0.000 1.000 130 V HN 1.165 nan 8.190 nan 0.000 0.433 131 E N 4.786 124.986 120.200 -0.000 0.000 2.366 131 E HA 0.354 4.703 4.350 -0.001 0.000 0.266 131 E C -0.525 176.117 176.600 0.071 0.000 1.015 131 E CA 0.099 56.523 56.400 0.040 0.000 0.906 131 E CB 1.255 30.982 29.700 0.046 0.000 0.979 131 E HN 0.721 nan 8.360 nan 0.000 0.443 132 V N 5.536 125.505 119.914 0.091 0.000 2.465 132 V HA 0.141 4.260 4.120 -0.001 0.000 0.279 132 V C 0.571 176.766 176.094 0.167 0.000 1.045 132 V CA -0.909 61.464 62.300 0.122 0.000 0.938 132 V CB 1.294 33.126 31.823 0.015 0.000 0.986 132 V HN 0.692 nan 8.190 nan 0.000 0.467 133 N N 7.479 126.211 118.700 0.052 0.000 2.416 133 N HA 0.106 4.845 4.740 -0.001 0.000 0.265 133 N C -1.231 174.219 175.510 -0.100 0.000 1.195 133 N CA -1.534 51.443 53.050 -0.121 0.000 0.943 133 N CB 1.619 40.040 38.487 -0.111 0.000 1.115 133 N HN 0.388 nan 8.380 nan 0.000 0.481 134 P HA -0.119 nan 4.420 nan 0.000 0.223 134 P C 1.124 178.318 177.300 -0.176 0.000 1.144 134 P CA 0.755 63.676 63.100 -0.298 0.000 0.783 134 P CB 0.604 31.958 31.700 -0.576 0.000 0.771 135 V N -0.297 119.494 119.914 -0.205 0.000 2.436 135 V HA -0.048 4.071 4.120 -0.001 0.000 0.240 135 V C 2.649 178.722 176.094 -0.036 0.000 1.040 135 V CA 1.187 63.443 62.300 -0.074 0.000 1.052 135 V CB -0.827 30.977 31.823 -0.032 0.000 0.707 135 V HN -0.023 nan 8.190 nan 0.000 0.469 136 L N -0.943 120.254 121.223 -0.043 0.000 2.416 136 L HA 0.207 4.546 4.340 -0.001 0.000 0.216 136 L C 1.253 178.124 176.870 0.001 0.000 1.098 136 L CA 0.233 55.066 54.840 -0.012 0.000 0.840 136 L CB -0.262 41.793 42.059 -0.007 0.000 0.981 136 L HN 0.272 nan 8.230 nan 0.000 0.462 137 R N -0.415 120.092 120.500 0.011 0.000 3.722 137 R HA -0.270 4.069 4.340 -0.001 0.000 0.284 137 R C 1.457 177.773 176.300 0.026 0.000 1.165 137 R CA 0.345 56.469 56.100 0.039 0.000 0.779 137 R CB -2.032 28.292 30.300 0.041 0.000 1.179 137 R HN 0.474 nan 8.270 nan 0.000 0.491 138 A N 1.661 124.499 122.820 0.031 0.000 1.908 138 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 138 A C 1.985 179.617 177.584 0.079 0.000 1.181 138 A CA 1.702 53.765 52.037 0.042 0.000 0.627 138 A CB -0.231 18.794 19.000 0.041 0.000 0.818 138 A HN 0.535 nan 8.150 nan 0.000 0.445 139 E N -0.211 120.055 120.200 0.110 0.000 2.463 139 E HA -0.111 4.238 4.350 -0.001 0.000 0.201 139 E C 1.146 177.885 176.600 0.232 0.000 1.045 139 E CA 0.586 57.105 56.400 0.198 0.000 0.872 139 E CB -0.296 29.544 29.700 0.234 0.000 0.797 139 E HN 0.547 nan 8.360 nan 0.000 0.538 140 I N 0.374 120.982 120.570 0.065 0.000 4.070 140 I HA 0.066 4.235 4.170 -0.001 0.000 0.328 140 I C 0.169 176.087 176.117 -0.333 0.000 1.298 140 I CA -0.194 60.989 61.300 -0.196 0.000 1.173 140 I CB -0.050 37.832 38.000 -0.197 0.000 1.051 140 I HN -0.162 nan 8.210 nan 0.000 0.409 141 K N 2.182 122.536 120.400 -0.077 0.000 2.245 141 K HA 0.042 4.361 4.320 -0.001 0.000 0.281 141 K C 0.285 176.927 176.600 0.070 0.000 1.079 141 K CA 0.278 56.532 56.287 -0.056 0.000 1.000 141 K CB -0.689 31.816 32.500 0.009 0.000 1.038 141 K HN 0.358 nan 8.250 nan 0.000 0.430 142 F N -1.450 118.455 119.950 -0.076 0.000 2.782 142 F HA 0.002 4.528 4.527 -0.002 0.000 0.452 142 F C -0.148 175.604 175.800 -0.079 0.000 0.911 142 F CA -0.601 57.353 58.000 -0.077 0.000 0.631 142 F CB -0.291 38.646 39.000 -0.105 0.000 1.570 142 F HN 0.174 nan 8.300 nan 0.000 0.481 143 S N 1.612 116.751 115.700 -0.934 0.000 2.451 143 S HA 0.513 4.982 4.470 -0.001 0.000 0.301 143 S C 0.990 175.413 174.600 -0.294 0.000 1.116 143 S CA 0.212 58.000 58.200 -0.688 0.000 1.093 143 S CB 1.501 64.083 63.200 -1.031 0.000 1.017 143 S HN 0.568 nan 8.310 nan 0.000 0.482 144 S N 3.867 119.497 115.700 -0.117 0.000 2.522 144 S HA 0.016 4.486 4.470 -0.001 0.000 0.227 144 S C 0.325 174.910 174.600 -0.026 0.000 0.986 144 S CA 0.009 58.175 58.200 -0.058 0.000 0.929 144 S CB -0.493 62.700 63.200 -0.011 0.000 0.769 144 S HN 0.800 nan 8.310 nan 0.000 0.529 145 Y N 3.123 123.334 120.300 -0.147 0.000 2.404 145 Y HA 0.414 4.964 4.550 -0.001 0.000 0.344 145 Y C 0.852 176.659 175.900 -0.155 0.000 0.995 145 Y CA -1.049 56.988 58.100 -0.106 0.000 1.201 145 Y CB 0.535 38.953 38.460 -0.071 0.000 1.151 145 Y HN -0.100 nan 8.280 nan 0.000 0.517 146 R N 5.012 125.224 120.500 -0.481 0.000 2.363 146 R HA 0.138 4.478 4.340 -0.001 0.000 0.236 146 R C -0.601 175.463 176.300 -0.392 0.000 0.966 146 R CA 0.151 56.031 56.100 -0.366 0.000 1.100 146 R CB -0.199 29.950 30.300 -0.252 0.000 1.125 146 R HN 0.633 nan 8.270 nan 0.000 0.514 147 K N 0.221 120.260 120.400 -0.602 0.000 2.318 147 K HA 0.384 4.703 4.320 -0.001 0.000 0.249 147 K C -0.550 176.040 176.600 -0.017 0.000 0.942 147 K CA -0.745 55.369 56.287 -0.288 0.000 0.808 147 K CB 3.044 35.331 32.500 -0.355 0.000 1.189 147 K HN -0.132 nan 8.250 nan 0.000 0.428 148 V N -0.292 119.594 119.914 -0.046 0.000 2.667 148 V HA 0.645 4.764 4.120 -0.001 0.000 0.308 148 V C -2.500 173.582 176.094 -0.020 0.000 1.048 148 V CA -2.180 60.052 62.300 -0.113 0.000 0.928 148 V CB 1.491 32.998 31.823 -0.527 0.000 1.004 148 V HN 0.665 nan 8.190 nan 0.000 0.444 149 P HA 0.486 nan 4.420 nan 0.000 0.274 149 P C -0.893 176.414 177.300 0.011 0.000 1.237 149 P CA -0.197 62.897 63.100 -0.010 0.000 0.793 149 P CB 1.346 33.047 31.700 0.002 0.000 0.977 150 I N 1.213 121.812 120.570 0.049 0.000 2.686 150 I HA 0.429 4.598 4.170 -0.001 0.000 0.295 150 I C -0.487 175.717 176.117 0.146 0.000 1.114 150 I CA -1.018 60.302 61.300 0.033 0.000 1.038 150 I CB 2.578 40.606 38.000 0.046 0.000 1.238 150 I HN 0.244 nan 8.210 nan 0.000 0.420 151 L N 7.287 128.547 121.223 0.062 0.000 2.439 151 L HA 0.634 4.973 4.340 -0.001 0.000 0.270 151 L C -1.085 175.832 176.870 0.079 0.000 0.972 151 L CA -0.647 54.248 54.840 0.091 0.000 0.836 151 L CB 1.808 43.848 42.059 -0.032 0.000 1.255 151 L HN 0.450 nan 8.230 nan 0.000 0.404 152 V N 3.001 123.012 119.914 0.163 0.000 2.394 152 V HA 0.928 5.047 4.120 -0.001 0.000 0.282 152 V C 0.085 176.195 176.094 0.026 0.000 1.031 152 V CA 0.072 62.426 62.300 0.089 0.000 0.881 152 V CB 1.180 33.072 31.823 0.114 0.000 0.982 152 V HN 0.882 nan 8.190 nan 0.000 0.451 153 A N 5.042 127.846 122.820 -0.026 0.000 2.305 153 A HA 0.774 5.094 4.320 -0.001 0.000 0.322 153 A C -0.215 177.338 177.584 -0.052 0.000 1.187 153 A CA -0.700 51.302 52.037 -0.058 0.000 0.825 153 A CB 1.100 20.026 19.000 -0.124 0.000 1.164 153 A HN 0.950 nan 8.150 nan 0.000 0.498 154 Q N 0.812 120.586 119.800 -0.044 0.000 2.340 154 Q HA 0.441 4.780 4.340 -0.001 0.000 0.268 154 Q C -1.500 174.481 176.000 -0.031 0.000 1.031 154 Q CA -0.416 55.367 55.803 -0.034 0.000 0.804 154 Q CB 2.204 30.927 28.738 -0.024 0.000 1.286 154 Q HN 0.737 nan 8.270 nan 0.000 0.448 155 E N 1.390 121.576 120.200 -0.024 0.000 2.683 155 E HA 0.332 4.681 4.350 -0.001 0.000 0.224 155 E C 0.459 177.057 176.600 -0.003 0.000 1.046 155 E CA 0.217 56.611 56.400 -0.009 0.000 0.811 155 E CB 0.977 30.676 29.700 -0.002 0.000 1.296 155 E HN 0.891 nan 8.360 nan 0.000 0.421 156 G N 2.842 111.640 108.800 -0.004 0.000 2.793 156 G HA2 -0.500 3.459 3.960 -0.001 0.000 0.334 156 G HA3 -0.500 3.459 3.960 -0.001 0.000 0.334 156 G C 1.311 176.207 174.900 -0.007 0.000 1.186 156 G CA 0.821 45.919 45.100 -0.003 0.000 0.960 156 G HN 0.546 nan 8.290 nan 0.000 0.562 157 E N 1.145 121.342 120.200 -0.005 0.000 2.122 157 E HA 0.173 4.522 4.350 -0.001 0.000 0.190 157 E C 1.581 178.175 176.600 -0.009 0.000 0.977 157 E CA 1.174 57.570 56.400 -0.007 0.000 0.820 157 E CB -0.553 29.145 29.700 -0.003 0.000 0.770 157 E HN 0.469 nan 8.360 nan 0.000 0.462 158 S N 0.801 116.497 115.700 -0.007 0.000 2.593 158 S HA 0.337 4.806 4.470 -0.001 0.000 0.269 158 S C 0.132 174.721 174.600 -0.018 0.000 1.334 158 S CA 0.147 58.341 58.200 -0.011 0.000 1.015 158 S CB 0.758 63.954 63.200 -0.007 0.000 0.912 158 S HN 0.476 nan 8.310 nan 0.000 0.541 159 S N 1.773 117.460 115.700 -0.021 0.000 2.582 159 S HA 0.378 4.847 4.470 -0.001 0.000 0.287 159 S C -1.695 172.892 174.600 -0.022 0.000 1.146 159 S CA -1.088 57.096 58.200 -0.026 0.000 0.941 159 S CB 1.124 64.309 63.200 -0.025 0.000 1.115 159 S HN 0.620 nan 8.310 nan 0.000 0.458 160 Q N 2.740 122.521 119.800 -0.031 0.000 2.377 160 Q HA 0.507 4.846 4.340 -0.001 0.000 0.271 160 Q C -1.092 174.894 176.000 -0.023 0.000 1.077 160 Q CA -0.767 55.019 55.803 -0.028 0.000 0.820 160 Q CB 1.809 30.522 28.738 -0.043 0.000 1.347 160 Q HN 0.870 nan 8.270 nan 0.000 0.444 161 Q N 2.608 122.401 119.800 -0.012 0.000 2.340 161 Q HA 0.488 4.827 4.340 -0.001 0.000 0.259 161 Q C -1.176 174.774 176.000 -0.083 0.000 0.964 161 Q CA -0.397 55.400 55.803 -0.010 0.000 0.900 161 Q CB 0.837 29.598 28.738 0.038 0.000 1.228 161 Q HN 0.661 nan 8.270 nan 0.000 0.449 162 L N 4.037 125.186 121.223 -0.123 0.000 2.289 162 L HA 0.368 4.707 4.340 -0.001 0.000 0.285 162 L C 0.406 177.072 176.870 -0.340 0.000 1.049 162 L CA -0.797 53.911 54.840 -0.220 0.000 0.804 162 L CB 1.015 42.948 42.059 -0.210 0.000 1.195 162 L HN 0.720 nan 8.230 nan 0.000 0.428 163 N N 0.508 118.868 118.700 -0.566 0.000 2.523 163 N HA -0.016 4.723 4.740 -0.001 0.000 0.209 163 N C 0.253 175.237 175.510 -0.876 0.000 1.039 163 N CA 0.258 52.756 53.050 -0.920 0.000 1.002 163 N CB 0.166 37.740 38.487 -1.521 0.000 1.270 163 N HN 0.637 nan 8.380 nan 0.000 0.481 164 D N 0.902 120.630 120.400 -1.120 0.000 2.399 164 D HA -0.027 4.612 4.640 -0.001 0.000 0.241 164 D C 1.170 177.207 176.300 -0.438 0.000 1.133 164 D CA 0.127 53.710 54.000 -0.695 0.000 0.890 164 D CB 1.195 41.464 40.800 -0.886 0.000 1.201 164 D HN 0.211 nan 8.370 nan 0.000 0.432 165 S N 1.862 117.424 115.700 -0.230 0.000 2.382 165 S HA -0.153 4.316 4.470 -0.001 0.000 0.228 165 S C 1.805 176.305 174.600 -0.167 0.000 1.027 165 S CA 1.314 59.437 58.200 -0.129 0.000 0.991 165 S CB -0.072 63.163 63.200 0.058 0.000 0.823 165 S HN 0.419 nan 8.310 nan 0.000 0.469 166 S N 1.046 116.648 115.700 -0.162 0.000 2.414 166 S HA 0.094 4.564 4.470 -0.001 0.000 0.227 166 S C 1.877 176.263 174.600 -0.355 0.000 1.022 166 S CA 0.904 59.007 58.200 -0.162 0.000 0.958 166 S CB -0.359 62.780 63.200 -0.101 0.000 0.797 166 S HN 0.427 nan 8.310 nan 0.000 0.493 167 V N 2.163 121.790 119.914 -0.477 0.000 2.358 167 V HA -0.112 4.008 4.120 -0.001 0.000 0.246 167 V C 2.041 177.779 176.094 -0.593 0.000 1.047 167 V CA 1.318 63.232 62.300 -0.643 0.000 1.035 167 V CB -0.619 30.770 31.823 -0.723 0.000 0.658 167 V HN 0.440 nan 8.190 nan 0.000 0.452 168 I N -0.210 120.076 120.570 -0.475 0.000 2.127 168 I HA -0.279 3.890 4.170 -0.001 0.000 0.241 168 I C 2.311 178.139 176.117 -0.481 0.000 1.075 168 I CA 1.934 62.994 61.300 -0.400 0.000 1.334 168 I CB -0.348 37.466 38.000 -0.310 0.000 1.040 168 I HN 0.222 nan 8.210 nan 0.000 0.405 169 I N 0.136 120.371 120.570 -0.558 0.000 2.208 169 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 169 I C 2.589 178.248 176.117 -0.763 0.000 1.097 169 I CA 1.411 62.157 61.300 -0.923 0.000 1.363 169 I CB -0.325 37.281 38.000 -0.656 0.000 1.051 169 I HN 0.174 nan 8.210 nan 0.000 0.413 170 S N 0.655 116.050 115.700 -0.509 0.000 2.368 170 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 170 S C 2.250 176.684 174.600 -0.276 0.000 1.029 170 S CA 1.136 59.114 58.200 -0.369 0.000 0.988 170 S CB -0.358 62.555 63.200 -0.479 0.000 0.838 170 S HN 0.527 nan 8.310 nan 0.000 0.462 171 A N 1.965 124.547 122.820 -0.397 0.000 1.845 171 A HA -0.056 4.263 4.320 -0.001 0.000 0.215 171 A C 2.062 179.649 177.584 0.005 0.000 1.195 171 A CA 1.299 53.281 52.037 -0.092 0.000 0.616 171 A CB -0.928 17.985 19.000 -0.145 0.000 0.832 171 A HN 0.356 nan 8.150 nan 0.000 0.443 172 L N -0.166 120.991 121.223 -0.110 0.000 2.013 172 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 172 L C 2.413 179.402 176.870 0.198 0.000 1.073 172 L CA 2.510 57.371 54.840 0.034 0.000 0.753 172 L CB -0.998 41.054 42.059 -0.010 0.000 0.890 172 L HN 0.506 nan 8.230 nan 0.000 0.432 173 K N -0.355 120.079 120.400 0.056 0.000 2.002 173 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 173 K C 2.182 178.861 176.600 0.132 0.000 1.048 173 K CA 2.220 58.602 56.287 0.158 0.000 0.930 173 K CB -0.816 31.732 32.500 0.079 0.000 0.714 173 K HN 0.478 nan 8.250 nan 0.000 0.438 174 T N -1.596 113.034 114.554 0.127 0.000 2.833 174 T HA -0.214 4.135 4.350 -0.001 0.000 0.269 174 T C 1.976 176.762 174.700 0.142 0.000 1.054 174 T CA 1.344 63.527 62.100 0.137 0.000 1.135 174 T CB -0.725 68.266 68.868 0.204 0.000 0.869 174 T HN 0.350 nan 8.240 nan 0.000 0.466 175 Y N 2.039 122.386 120.300 0.079 0.000 2.145 175 Y HA 0.058 4.607 4.550 -0.001 0.000 0.286 175 Y C 2.073 178.009 175.900 0.059 0.000 1.145 175 Y CA 1.215 59.356 58.100 0.069 0.000 1.148 175 Y CB -0.512 37.981 38.460 0.055 0.000 0.981 175 Y HN 0.205 nan 8.280 nan 0.000 0.507 176 L N -0.323 120.909 121.223 0.015 0.000 2.191 176 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 176 L C 2.473 179.284 176.870 -0.099 0.000 1.103 176 L CA 1.334 56.137 54.840 -0.061 0.000 0.769 176 L CB -0.660 41.455 42.059 0.093 0.000 0.908 176 L HN 0.415 nan 8.230 nan 0.000 0.438 177 V N -3.698 116.184 119.914 -0.054 0.000 3.085 177 V HA 0.009 4.128 4.120 -0.001 0.000 0.245 177 V C 2.293 178.350 176.094 -0.062 0.000 1.114 177 V CA 1.178 63.450 62.300 -0.047 0.000 1.108 177 V CB 0.481 32.291 31.823 -0.021 0.000 0.798 177 V HN 0.420 nan 8.190 nan 0.000 0.471 178 S N 0.011 115.675 115.700 -0.060 0.000 2.470 178 S HA 0.305 4.775 4.470 -0.001 0.000 0.222 178 S C 2.030 176.578 174.600 -0.086 0.000 1.024 178 S CA 1.239 59.416 58.200 -0.038 0.000 0.931 178 S CB 0.167 63.381 63.200 0.023 0.000 0.791 178 S HN 1.891 nan 8.310 nan 0.000 0.513 179 G N 1.156 109.826 108.800 -0.217 0.000 2.245 179 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.264 179 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.264 179 G C 0.043 174.870 174.900 -0.121 0.000 0.985 179 G CA 0.548 45.482 45.100 -0.276 0.000 0.625 179 G HN 0.935 nan 8.290 nan 0.000 0.536 180 Q N 2.186 121.980 119.800 -0.010 0.000 2.333 180 Q HA 0.301 4.641 4.340 -0.001 0.000 0.299 180 Q C -1.762 174.345 176.000 0.178 0.000 1.067 180 Q CA -0.543 55.315 55.803 0.091 0.000 0.943 180 Q CB 0.442 29.263 28.738 0.137 0.000 1.233 180 Q HN 0.345 nan 8.270 nan 0.000 0.401 181 P HA -0.131 nan 4.420 nan 0.000 0.263 181 P C 0.279 177.673 177.300 0.156 0.000 1.195 181 P CA 0.057 63.260 63.100 0.172 0.000 0.762 181 P CB 0.662 32.419 31.700 0.095 0.000 0.799 182 L N 4.630 125.947 121.223 0.156 0.000 2.189 182 L HA -0.210 4.129 4.340 -0.001 0.000 0.214 182 L C 2.397 179.261 176.870 -0.010 0.000 1.097 182 L CA 1.930 56.793 54.840 0.038 0.000 0.764 182 L CB -1.065 40.892 42.059 -0.169 0.000 0.900 182 L HN 0.489 nan 8.230 nan 0.000 0.436 183 E N -1.419 118.772 120.200 -0.014 0.000 2.268 183 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 183 E C 1.541 178.099 176.600 -0.069 0.000 0.995 183 E CA 1.410 57.789 56.400 -0.035 0.000 0.836 183 E CB -0.313 29.374 29.700 -0.021 0.000 0.763 183 E HN 0.669 nan 8.360 nan 0.000 0.491 184 E N 0.789 120.943 120.200 -0.077 0.000 2.166 184 E HA 0.039 4.388 4.350 -0.001 0.000 0.192 184 E C 2.230 178.573 176.600 -0.429 0.000 0.967 184 E CA 0.395 56.683 56.400 -0.186 0.000 0.840 184 E CB 0.047 29.696 29.700 -0.084 0.000 0.795 184 E HN 0.308 nan 8.360 nan 0.000 0.470 185 I N 2.348 122.795 120.570 -0.205 0.000 2.179 185 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 185 I C 2.698 178.758 176.117 -0.095 0.000 1.088 185 I CA 1.048 62.265 61.300 -0.140 0.000 1.357 185 I CB -0.563 37.545 38.000 0.181 0.000 1.051 185 I HN 0.173 nan 8.210 nan 0.000 0.409 186 I N -1.730 118.835 120.570 -0.009 0.000 3.010 186 I HA -0.197 3.972 4.170 -0.001 0.000 0.271 186 I C 2.212 178.339 176.117 0.016 0.000 1.293 186 I CA 1.280 62.635 61.300 0.092 0.000 1.452 186 I CB -0.813 37.197 38.000 0.018 0.000 1.082 186 I HN 0.105 nan 8.210 nan 0.000 0.484 187 T N 0.593 115.021 114.554 -0.210 0.000 2.951 187 T HA -0.027 4.323 4.350 -0.001 0.000 0.268 187 T C 1.333 175.916 174.700 -0.195 0.000 1.073 187 T CA 1.231 63.187 62.100 -0.240 0.000 1.134 187 T CB -0.339 68.307 68.868 -0.370 0.000 0.884 187 T HN 0.598 nan 8.240 nan 0.000 0.479 188 Y N -0.859 119.371 120.300 -0.116 0.000 2.529 188 Y HA 0.160 4.709 4.550 -0.001 0.000 0.290 188 Y C 0.043 175.643 175.900 -0.500 0.000 1.177 188 Y CA -0.271 57.641 58.100 -0.313 0.000 1.305 188 Y CB 0.048 38.246 38.460 -0.435 0.000 1.047 188 Y HN 0.250 nan 8.280 nan 0.000 0.522 189 Y N 0.981 121.382 120.300 0.169 0.000 2.480 189 Y HA 0.270 4.819 4.550 -0.001 0.000 0.356 189 Y C -2.297 173.720 175.900 0.195 0.000 0.922 189 Y CA -3.058 55.141 58.100 0.165 0.000 1.146 189 Y CB 0.089 38.614 38.460 0.108 0.000 1.185 189 Y HN -0.061 nan 8.280 nan 0.000 0.624 190 P HA -0.027 nan 4.420 nan 0.000 0.264 190 P C -0.099 177.218 177.300 0.029 0.000 1.183 190 P CA 0.338 63.503 63.100 0.108 0.000 0.763 190 P CB 1.211 32.940 31.700 0.047 0.000 0.807 191 A N 5.232 127.990 122.820 -0.104 0.000 2.347 191 A HA 0.392 4.711 4.320 -0.001 0.000 0.287 191 A C 0.570 177.970 177.584 -0.305 0.000 1.199 191 A CA -0.494 51.240 52.037 -0.505 0.000 0.851 191 A CB -0.448 18.296 19.000 -0.428 0.000 1.118 191 A HN 0.514 nan 8.150 nan 0.000 0.525 192 M N 4.882 124.292 119.600 -0.317 0.000 2.080 192 M HA 0.205 4.684 4.480 -0.001 0.000 0.350 192 M C 0.470 176.676 176.300 -0.157 0.000 1.143 192 M CA -0.563 54.635 55.300 -0.169 0.000 1.064 192 M CB 0.860 33.397 32.600 -0.105 0.000 1.429 192 M HN 0.706 nan 8.290 nan 0.000 0.418 193 K N 3.183 123.509 120.400 -0.123 0.000 2.202 193 K HA 0.777 5.096 4.320 -0.001 0.000 0.264 193 K C -1.186 175.375 176.600 -0.065 0.000 1.010 193 K CA 0.001 56.231 56.287 -0.094 0.000 0.940 193 K CB 1.226 33.680 32.500 -0.075 0.000 0.983 193 K HN 0.738 nan 8.250 nan 0.000 0.475 194 A N 2.471 125.259 122.820 -0.053 0.000 2.582 194 A HA 0.367 4.686 4.320 -0.001 0.000 0.297 194 A C -1.503 176.062 177.584 -0.032 0.000 1.059 194 A CA -0.825 51.189 52.037 -0.037 0.000 0.705 194 A CB 1.214 20.195 19.000 -0.032 0.000 1.279 194 A HN 0.352 nan 8.150 nan 0.000 0.404 195 V N 2.839 122.738 119.914 -0.025 0.000 2.432 195 V HA 0.172 4.291 4.120 -0.001 0.000 0.271 195 V C 1.048 177.132 176.094 -0.018 0.000 1.046 195 V CA -0.303 61.984 62.300 -0.022 0.000 0.945 195 V CB 0.893 32.704 31.823 -0.020 0.000 0.992 195 V HN 0.954 nan 8.190 nan 0.000 0.471 196 N N 3.094 121.783 118.700 -0.017 0.000 2.305 196 N HA -0.070 4.669 4.740 -0.001 0.000 0.232 196 N C 0.388 175.891 175.510 -0.012 0.000 1.274 196 N CA -0.215 52.827 53.050 -0.013 0.000 0.870 196 N CB 0.580 39.058 38.487 -0.014 0.000 1.105 196 N HN 0.688 nan 8.380 nan 0.000 0.436 197 D N 0.220 120.614 120.400 -0.009 0.000 2.371 197 D HA -0.087 4.552 4.640 -0.001 0.000 0.221 197 D C 0.549 176.843 176.300 -0.011 0.000 0.986 197 D CA 0.791 54.785 54.000 -0.009 0.000 0.899 197 D CB 0.228 41.024 40.800 -0.007 0.000 0.902 197 D HN 0.475 nan 8.370 nan 0.000 0.530 198 Q N -0.836 118.957 119.800 -0.012 0.000 2.247 198 Q HA 0.277 4.616 4.340 -0.001 0.000 0.211 198 Q C 1.304 177.295 176.000 -0.014 0.000 0.861 198 Q CA 0.398 56.193 55.803 -0.013 0.000 0.949 198 Q CB 0.879 29.609 28.738 -0.015 0.000 1.115 198 Q HN 0.210 nan 8.270 nan 0.000 0.507 199 G N 1.765 110.557 108.800 -0.014 0.000 2.141 199 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.242 199 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.242 199 G C 0.031 174.920 174.900 -0.018 0.000 0.982 199 G CA 0.361 45.451 45.100 -0.015 0.000 0.662 199 G HN 0.284 nan 8.290 nan 0.000 0.527 200 K N 0.863 121.252 120.400 -0.019 0.000 2.183 200 K HA 0.410 4.729 4.320 -0.001 0.000 0.274 200 K C -0.011 176.574 176.600 -0.025 0.000 1.009 200 K CA -0.699 55.575 56.287 -0.022 0.000 0.888 200 K CB 0.539 33.026 32.500 -0.021 0.000 1.078 200 K HN 0.047 nan 8.250 nan 0.000 0.459 201 E N 3.121 123.303 120.200 -0.030 0.000 2.328 201 E HA 0.036 4.385 4.350 -0.001 0.000 0.265 201 E C -0.668 175.908 176.600 -0.041 0.000 1.057 201 E CA 0.048 56.426 56.400 -0.036 0.000 0.916 201 E CB 0.856 30.533 29.700 -0.039 0.000 0.993 201 E HN 0.440 nan 8.360 nan 0.000 0.446 202 V N 1.285 121.174 119.914 -0.042 0.000 2.735 202 V HA 0.630 4.749 4.120 -0.001 0.000 0.310 202 V C -0.203 175.853 176.094 -0.063 0.000 1.061 202 V CA -0.747 61.527 62.300 -0.044 0.000 0.913 202 V CB 2.226 34.033 31.823 -0.026 0.000 1.005 202 V HN 0.419 nan 8.190 nan 0.000 0.428 203 T N 3.567 118.075 114.554 -0.076 0.000 2.786 203 T HA 0.654 5.003 4.350 -0.001 0.000 0.283 203 T C -0.716 173.896 174.700 -0.146 0.000 0.992 203 T CA -0.101 61.910 62.100 -0.148 0.000 0.954 203 T CB 1.385 70.145 68.868 -0.181 0.000 0.934 203 T HN 1.029 nan 8.240 nan 0.000 0.440 204 E N 1.884 121.972 120.200 -0.187 0.000 2.227 204 E HA 0.582 4.931 4.350 -0.001 0.000 0.268 204 E C -1.640 174.836 176.600 -0.207 0.000 0.907 204 E CA -0.992 55.361 56.400 -0.079 0.000 0.786 204 E CB 0.803 30.500 29.700 -0.004 0.000 1.191 204 E HN 0.408 nan 8.360 nan 0.000 0.411 205 F N 2.055 122.004 119.950 -0.002 0.000 2.385 205 F HA 0.496 5.022 4.527 -0.002 0.000 0.360 205 F C 1.095 176.911 175.800 0.027 0.000 1.122 205 F CA -0.423 57.581 58.000 0.007 0.000 1.090 205 F CB 1.711 40.696 39.000 -0.026 0.000 1.150 205 F HN 0.536 nan 8.300 nan 0.000 0.472 206 G N 2.497 111.401 108.800 0.174 0.000 2.491 206 G HA2 0.092 4.051 3.960 -0.001 0.000 0.238 206 G HA3 0.092 4.051 3.960 -0.001 0.000 0.238 206 G C 0.537 175.577 174.900 0.234 0.000 1.277 206 G CA -0.431 44.757 45.100 0.147 0.000 0.851 206 G HN 0.842 nan 8.290 nan 0.000 0.573 207 N N -0.273 118.543 118.700 0.194 0.000 2.732 207 N HA -0.250 4.489 4.740 -0.001 0.000 0.250 207 N C 1.726 177.508 175.510 0.453 0.000 1.097 207 N CA 1.382 54.603 53.050 0.286 0.000 0.812 207 N CB -0.812 37.797 38.487 0.203 0.000 1.148 207 N HN 0.978 nan 8.380 nan 0.000 0.572 208 K N 0.060 120.598 120.400 0.230 0.000 2.189 208 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 208 K C 0.841 177.340 176.600 -0.167 0.000 1.046 208 K CA 1.855 58.094 56.287 -0.079 0.000 0.928 208 K CB -0.432 31.840 32.500 -0.380 0.000 0.720 208 K HN 0.502 nan 8.250 nan 0.000 0.458 209 Y N -0.791 119.670 120.300 0.268 0.000 2.658 209 Y HA 0.216 4.765 4.550 -0.002 0.000 0.276 209 Y C -0.047 176.078 175.900 0.374 0.000 1.167 209 Y CA -1.273 56.978 58.100 0.252 0.000 1.230 209 Y CB 0.319 38.918 38.460 0.231 0.000 1.144 209 Y HN 0.180 nan 8.280 nan 0.000 0.529 210 W N 2.327 123.825 121.300 0.329 0.000 2.538 210 W HA 0.456 5.115 4.660 -0.002 0.000 0.322 210 W C -1.762 174.964 176.519 0.345 0.000 1.028 210 W CA -1.233 56.284 57.345 0.287 0.000 1.228 210 W CB 1.174 30.760 29.460 0.209 0.000 1.356 210 W HN -0.191 nan 8.180 nan 0.000 0.452 211 L N 6.904 127.970 121.223 -0.261 0.000 2.360 211 L HA 0.092 4.432 4.340 -0.001 0.000 0.276 211 L C 0.703 177.486 176.870 -0.145 0.000 1.121 211 L CA -0.293 54.502 54.840 -0.074 0.000 0.845 211 L CB 0.828 42.859 42.059 -0.047 0.000 1.143 211 L HN 0.348 nan 8.230 nan 0.000 0.452 212 M N 4.791 124.471 119.600 0.134 0.000 3.442 212 M HA 0.187 4.666 4.480 -0.001 0.000 0.232 212 M C -0.861 175.477 176.300 0.064 0.000 1.508 212 M CA 0.184 55.546 55.300 0.104 0.000 1.647 212 M CB -0.653 32.017 32.600 0.117 0.000 1.126 212 M HN 0.251 nan 8.290 nan 0.000 0.557 213 L N 1.183 122.422 121.223 0.028 0.000 2.322 213 L HA 0.570 4.909 4.340 -0.001 0.000 0.269 213 L C 0.423 177.329 176.870 0.060 0.000 1.012 213 L CA -0.539 54.323 54.840 0.037 0.000 0.815 213 L CB 1.621 43.693 42.059 0.022 0.000 1.295 213 L HN 0.594 nan 8.230 nan 0.000 0.438 214 N N -0.554 118.176 118.700 0.051 0.000 2.478 214 N HA 0.228 4.967 4.740 -0.001 0.000 0.275 214 N C 0.010 175.558 175.510 0.063 0.000 1.221 214 N CA -0.608 52.476 53.050 0.055 0.000 0.979 214 N CB 1.288 39.799 38.487 0.039 0.000 1.202 214 N HN 0.503 nan 8.380 nan 0.000 0.564 215 E N 0.768 121.006 120.200 0.063 0.000 2.068 215 E HA -0.252 4.097 4.350 -0.001 0.000 0.207 215 E C 1.502 178.136 176.600 0.057 0.000 1.032 215 E CA 1.657 58.096 56.400 0.065 0.000 0.839 215 E CB -0.120 29.613 29.700 0.055 0.000 0.758 215 E HN 0.477 nan 8.360 nan 0.000 0.457 216 K N 0.873 121.298 120.400 0.041 0.000 2.000 216 K HA -0.214 4.106 4.320 -0.001 0.000 0.218 216 K C 2.176 178.794 176.600 0.029 0.000 1.053 216 K CA 1.848 58.154 56.287 0.032 0.000 0.946 216 K CB -0.617 31.896 32.500 0.022 0.000 0.723 216 K HN 0.255 nan 8.250 nan 0.000 0.446 217 E N 0.318 120.533 120.200 0.024 0.000 2.086 217 E HA -0.256 4.093 4.350 -0.001 0.000 0.205 217 E C 2.030 178.639 176.600 0.015 0.000 1.027 217 E CA 1.713 58.120 56.400 0.012 0.000 0.830 217 E CB -0.261 29.448 29.700 0.014 0.000 0.751 217 E HN 0.395 nan 8.360 nan 0.000 0.456 218 A N 1.221 124.077 122.820 0.059 0.000 1.859 218 A HA -0.338 3.981 4.320 -0.001 0.000 0.217 218 A C 2.108 179.767 177.584 0.125 0.000 1.198 218 A CA 2.089 54.208 52.037 0.136 0.000 0.629 218 A CB -0.805 18.301 19.000 0.176 0.000 0.830 218 A HN 0.260 nan 8.150 nan 0.000 0.446 219 Q N -1.118 118.740 119.800 0.096 0.000 2.197 219 Q HA -0.289 4.050 4.340 -0.001 0.000 0.207 219 Q C 2.263 178.287 176.000 0.041 0.000 0.984 219 Q CA 1.793 57.644 55.803 0.080 0.000 0.869 219 Q CB -0.205 28.569 28.738 0.060 0.000 0.906 219 Q HN 0.887 nan 8.270 nan 0.000 0.426 220 Q N 0.460 120.266 119.800 0.010 0.000 2.224 220 Q HA -0.114 4.225 4.340 -0.001 0.000 0.203 220 Q C 1.838 177.798 176.000 -0.066 0.000 0.970 220 Q CA 1.498 57.289 55.803 -0.019 0.000 0.865 220 Q CB 0.307 29.032 28.738 -0.022 0.000 0.922 220 Q HN 0.403 nan 8.270 nan 0.000 0.445 221 V N -2.855 116.966 119.914 -0.154 0.000 3.621 221 V HA 0.139 4.259 4.120 -0.001 0.000 0.263 221 V C 0.670 176.502 176.094 -0.437 0.000 1.272 221 V CA 0.224 62.322 62.300 -0.337 0.000 1.080 221 V CB -0.131 31.373 31.823 -0.532 0.000 0.816 221 V HN 0.299 nan 8.190 nan 0.000 0.451 222 Y N 0.030 120.348 120.300 0.031 0.000 2.701 222 Y HA 0.485 5.034 4.550 -0.002 0.000 0.275 222 Y C 1.661 177.585 175.900 0.039 0.000 1.133 222 Y CA 0.243 58.365 58.100 0.036 0.000 1.241 222 Y CB -0.251 38.225 38.460 0.025 0.000 1.389 222 Y HN 0.155 nan 8.280 nan 0.000 0.486 223 S N 0.702 116.516 115.700 0.191 0.000 3.356 223 S HA 0.043 4.512 4.470 -0.001 0.000 0.376 223 S C -0.010 174.664 174.600 0.123 0.000 0.924 223 S CA 1.022 59.295 58.200 0.122 0.000 1.316 223 S CB -1.416 61.833 63.200 0.081 0.000 0.922 223 S HN 1.233 nan 8.310 nan 0.000 0.553 224 G N 3.118 111.995 108.800 0.129 0.000 2.046 224 G HA2 0.228 4.187 3.960 -0.001 0.000 0.180 224 G HA3 0.228 4.187 3.960 -0.001 0.000 0.180 224 G C 0.189 175.137 174.900 0.079 0.000 1.990 224 G CA 0.131 45.288 45.100 0.096 0.000 0.997 224 G HN 0.450 nan 8.290 nan 0.000 0.592 225 K N 1.519 121.958 120.400 0.065 0.000 2.107 225 K HA -0.202 4.117 4.320 -0.001 0.000 0.211 225 K C 1.359 177.976 176.600 0.029 0.000 1.049 225 K CA 2.018 58.336 56.287 0.052 0.000 0.927 225 K CB -0.166 32.372 32.500 0.063 0.000 0.714 225 K HN 0.618 nan 8.250 nan 0.000 0.452 226 E N 0.693 120.916 120.200 0.038 0.000 2.208 226 E HA -0.018 4.331 4.350 -0.001 0.000 0.193 226 E C 2.069 178.689 176.600 0.033 0.000 0.988 226 E CA 0.831 57.255 56.400 0.039 0.000 0.828 226 E CB -0.118 29.608 29.700 0.043 0.000 0.763 226 E HN 0.514 nan 8.360 nan 0.000 0.478 227 A N 1.669 124.508 122.820 0.032 0.000 2.015 227 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 227 A C 2.114 179.663 177.584 -0.059 0.000 1.163 227 A CA 1.221 53.291 52.037 0.055 0.000 0.646 227 A CB -0.368 18.710 19.000 0.131 0.000 0.806 227 A HN 0.061 nan 8.150 nan 0.000 0.448 228 R N -0.224 120.092 120.500 -0.306 0.000 2.073 228 R HA -0.105 4.234 4.340 -0.001 0.000 0.229 228 R C 2.300 178.451 176.300 -0.249 0.000 1.120 228 R CA 1.975 57.599 56.100 -0.792 0.000 0.967 228 R CB -0.463 29.231 30.300 -1.010 0.000 0.862 228 R HN 0.614 nan 8.270 nan 0.000 0.436 229 T N -1.856 112.695 114.554 -0.005 0.000 2.995 229 T HA -0.072 4.277 4.350 -0.001 0.000 0.269 229 T C 1.629 176.400 174.700 0.119 0.000 1.091 229 T CA 1.054 63.238 62.100 0.140 0.000 1.128 229 T CB -0.016 68.930 68.868 0.130 0.000 0.891 229 T HN 0.367 nan 8.240 nan 0.000 0.492 230 E N 1.833 122.100 120.200 0.111 0.000 2.028 230 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 230 E C 2.287 179.076 176.600 0.314 0.000 0.988 230 E CA 1.505 58.032 56.400 0.213 0.000 0.799 230 E CB -0.070 29.754 29.700 0.207 0.000 0.755 230 E HN 0.898 nan 8.360 nan 0.000 0.447 231 E N 0.554 120.907 120.200 0.255 0.000 2.110 231 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 231 E C 2.257 179.009 176.600 0.254 0.000 0.988 231 E CA 1.266 57.857 56.400 0.317 0.000 0.804 231 E CB -0.503 29.383 29.700 0.309 0.000 0.745 231 E HN 0.281 nan 8.360 nan 0.000 0.458 232 M N 1.414 121.131 119.600 0.195 0.000 2.065 232 M HA -0.253 4.226 4.480 -0.001 0.000 0.259 232 M C 2.322 178.639 176.300 0.029 0.000 1.069 232 M CA 2.390 57.796 55.300 0.178 0.000 1.110 232 M CB -0.057 32.714 32.600 0.286 0.000 1.328 232 M HN 0.068 nan 8.290 nan 0.000 0.405 233 K N -0.225 120.195 120.400 0.033 0.000 2.063 233 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 233 K C 1.288 177.769 176.600 -0.198 0.000 1.048 233 K CA 2.285 58.497 56.287 -0.125 0.000 0.928 233 K CB -0.995 31.386 32.500 -0.199 0.000 0.713 233 K HN 0.620 nan 8.250 nan 0.000 0.442 234 W N 0.462 121.823 121.300 0.102 0.000 2.518 234 W HA 0.194 4.853 4.660 -0.002 0.000 0.273 234 W C 2.369 178.996 176.519 0.179 0.000 1.247 234 W CA 0.572 58.043 57.345 0.210 0.000 1.288 234 W CB -0.063 29.572 29.460 0.292 0.000 1.107 234 W HN 0.057 nan 8.180 nan 0.000 0.586 235 R N 0.560 121.162 120.500 0.170 0.000 2.070 235 R HA -0.204 4.135 4.340 -0.001 0.000 0.233 235 R C 2.396 178.509 176.300 -0.311 0.000 1.137 235 R CA 1.844 57.930 56.100 -0.024 0.000 0.945 235 R CB -0.681 29.563 30.300 -0.093 0.000 0.845 235 R HN 0.063 nan 8.270 nan 0.000 0.430 236 Q N -0.674 118.702 119.800 -0.706 0.000 2.124 236 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 236 Q C 1.798 177.775 176.000 -0.038 0.000 0.977 236 Q CA 1.782 57.254 55.803 -0.552 0.000 0.850 236 Q CB -0.265 28.236 28.738 -0.395 0.000 0.901 236 Q HN 0.512 nan 8.270 nan 0.000 0.429 237 W N 1.013 122.229 121.300 -0.140 0.000 2.358 237 W HA -0.152 4.508 4.660 -0.000 0.000 0.303 237 W C 2.181 178.749 176.519 0.083 0.000 1.208 237 W CA 2.463 59.796 57.345 -0.020 0.000 1.274 237 W CB -0.553 28.849 29.460 -0.097 0.000 1.138 237 W HN 0.206 nan 8.180 nan 0.000 0.515 238 A N 1.110 124.023 122.820 0.155 0.000 1.873 238 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 238 A C 1.438 178.874 177.584 -0.245 0.000 1.193 238 A CA 2.549 54.519 52.037 -0.112 0.000 0.629 238 A CB -1.340 17.696 19.000 0.060 0.000 0.826 238 A HN 0.518 nan 8.150 nan 0.000 0.447 239 D N -1.957 118.400 120.400 -0.071 0.000 2.349 239 D HA 0.083 4.722 4.640 -0.001 0.000 0.214 239 D C 0.445 176.675 176.300 -0.116 0.000 1.063 239 D CA 0.477 54.443 54.000 -0.056 0.000 0.847 239 D CB 0.118 41.056 40.800 0.230 0.000 0.933 239 D HN 0.302 nan 8.370 nan 0.000 0.513 240 D N -1.189 119.156 120.400 -0.091 0.000 2.389 240 D HA 0.056 4.695 4.640 -0.001 0.000 0.206 240 D C 0.651 176.988 176.300 0.063 0.000 1.055 240 D CA 0.186 54.204 54.000 0.029 0.000 0.856 240 D CB 0.376 41.274 40.800 0.163 0.000 0.957 240 D HN 0.401 nan 8.370 nan 0.000 0.509 241 W N 0.115 121.154 121.300 -0.436 0.000 4.654 241 W HA 0.131 4.791 4.660 -0.000 0.000 0.196 241 W C 1.353 177.525 176.519 -0.578 0.000 0.957 241 W CA -0.157 56.931 57.345 -0.429 0.000 2.022 241 W CB -0.244 28.933 29.460 -0.472 0.000 0.791 241 W HN -0.268 nan 8.180 nan 0.000 0.953 242 L N 2.035 122.645 121.223 -1.022 0.000 2.013 242 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 242 L C 2.542 178.992 176.870 -0.700 0.000 1.073 242 L CA 2.450 56.719 54.840 -0.952 0.000 0.753 242 L CB -0.929 40.602 42.059 -0.879 0.000 0.890 242 L HN 0.040 nan 8.230 nan 0.000 0.432 243 V N -2.633 116.902 119.914 -0.633 0.000 2.490 243 V HA -0.260 3.860 4.120 -0.001 0.000 0.250 243 V C 2.260 178.063 176.094 -0.486 0.000 1.061 243 V CA 1.527 63.508 62.300 -0.533 0.000 1.064 243 V CB -1.072 30.425 31.823 -0.543 0.000 0.670 243 V HN 0.483 nan 8.190 nan 0.000 0.461 244 H N 0.187 118.949 119.070 -0.513 0.000 2.567 244 H HA 0.219 4.774 4.556 -0.002 0.000 0.276 244 H C 1.868 176.849 175.328 -0.577 0.000 1.016 244 H CA 1.238 56.922 56.048 -0.607 0.000 1.186 244 H CB -0.080 29.137 29.762 -0.907 0.000 1.351 244 H HN 0.464 nan 8.280 nan 0.000 0.605 245 L N -0.549 120.367 121.223 -0.512 0.000 2.554 245 L HA 0.074 4.413 4.340 -0.001 0.000 0.225 245 L C 1.952 178.668 176.870 -0.255 0.000 1.104 245 L CA 0.096 54.676 54.840 -0.434 0.000 0.866 245 L CB 0.134 41.878 42.059 -0.525 0.000 1.047 245 L HN 0.134 nan 8.230 nan 0.000 0.468 246 I N -0.673 119.763 120.570 -0.223 0.000 2.110 246 I HA -0.238 3.932 4.170 -0.001 0.000 0.236 246 I C 2.598 178.674 176.117 -0.068 0.000 1.068 246 I CA 1.104 62.318 61.300 -0.143 0.000 1.333 246 I CB -0.338 37.574 38.000 -0.146 0.000 1.054 246 I HN 0.102 nan 8.210 nan 0.000 0.402 247 S N 1.491 117.200 115.700 0.014 0.000 2.369 247 S HA -0.135 4.334 4.470 -0.001 0.000 0.225 247 S C -0.393 174.318 174.600 0.186 0.000 1.043 247 S CA 2.110 60.434 58.200 0.207 0.000 1.074 247 S CB -1.649 61.683 63.200 0.221 0.000 0.962 247 S HN 0.378 nan 8.310 nan 0.000 0.433 248 P HA -0.105 nan 4.420 nan 0.000 0.220 248 P C 0.771 178.079 177.300 0.014 0.000 1.144 248 P CA 1.085 64.209 63.100 0.039 0.000 0.800 248 P CB -0.093 31.599 31.700 -0.012 0.000 0.772 249 N N -0.226 118.455 118.700 -0.031 0.000 2.305 249 N HA -0.033 4.706 4.740 -0.001 0.000 0.179 249 N C 1.657 177.126 175.510 -0.069 0.000 1.019 249 N CA 1.231 54.242 53.050 -0.065 0.000 0.869 249 N CB -0.110 38.312 38.487 -0.109 0.000 1.000 249 N HN 0.092 nan 8.380 nan 0.000 0.431 250 V N -1.882 117.952 119.914 -0.133 0.000 3.623 250 V HA 0.125 4.245 4.120 -0.001 0.000 0.271 250 V C 0.213 176.072 176.094 -0.391 0.000 1.248 250 V CA 0.791 62.926 62.300 -0.274 0.000 1.156 250 V CB -0.854 30.731 31.823 -0.397 0.000 0.870 250 V HN 0.121 nan 8.190 nan 0.000 0.453 251 Y N 0.444 120.787 120.300 0.071 0.000 2.738 251 Y HA 0.370 4.919 4.550 -0.001 0.000 0.249 251 Y C 1.972 177.978 175.900 0.177 0.000 1.157 251 Y CA -0.450 57.733 58.100 0.138 0.000 1.189 251 Y CB 0.156 38.693 38.460 0.128 0.000 1.262 251 Y HN 0.294 nan 8.280 nan 0.000 0.554 252 R N -0.872 119.758 120.500 0.216 0.000 2.280 252 R HA 0.079 4.418 4.340 -0.001 0.000 0.207 252 R C -0.050 176.441 176.300 0.319 0.000 1.043 252 R CA 1.081 57.290 56.100 0.182 0.000 1.006 252 R CB 0.068 30.415 30.300 0.079 0.000 0.885 252 R HN 0.002 nan 8.270 nan 0.000 0.467 253 T N 0.959 115.707 114.554 0.324 0.000 2.916 253 T HA 0.270 4.619 4.350 -0.001 0.000 0.298 253 T C -2.287 172.457 174.700 0.075 0.000 1.031 253 T CA -2.230 60.009 62.100 0.232 0.000 0.993 253 T CB 2.087 71.018 68.868 0.105 0.000 1.045 253 T HN -0.133 nan 8.240 nan 0.000 0.454 254 P HA -0.135 nan 4.420 nan 0.000 0.217 254 P C 1.356 178.607 177.300 -0.082 0.000 1.148 254 P CA 1.472 64.370 63.100 -0.336 0.000 0.834 254 P CB 0.077 31.510 31.700 -0.445 0.000 0.783 255 T N 0.425 114.956 114.554 -0.038 0.000 2.668 255 T HA -0.119 4.230 4.350 -0.001 0.000 0.262 255 T C 1.791 176.506 174.700 0.024 0.000 1.045 255 T CA 1.450 63.549 62.100 -0.000 0.000 1.152 255 T CB -0.612 68.256 68.868 0.000 0.000 0.864 255 T HN 0.333 nan 8.240 nan 0.000 0.419 256 E N 1.266 121.485 120.200 0.032 0.000 2.085 256 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 256 E C 2.534 179.167 176.600 0.055 0.000 0.994 256 E CA 0.987 57.400 56.400 0.021 0.000 0.801 256 E CB -0.273 29.435 29.700 0.013 0.000 0.743 256 E HN 0.460 nan 8.360 nan 0.000 0.453 257 A N 1.533 124.454 122.820 0.167 0.000 1.873 257 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 257 A C 2.251 180.004 177.584 0.282 0.000 1.193 257 A CA 1.391 53.657 52.037 0.381 0.000 0.629 257 A CB -0.852 18.385 19.000 0.396 0.000 0.826 257 A HN 0.152 nan 8.150 nan 0.000 0.447 258 L N -0.874 120.429 121.223 0.133 0.000 2.042 258 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 258 L C 3.120 180.030 176.870 0.066 0.000 1.076 258 L CA 1.095 55.974 54.840 0.064 0.000 0.749 258 L CB -0.539 41.533 42.059 0.022 0.000 0.893 258 L HN 0.470 nan 8.230 nan 0.000 0.432 259 A N -0.687 122.163 122.820 0.050 0.000 1.908 259 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 259 A C 2.496 180.110 177.584 0.050 0.000 1.181 259 A CA 2.247 54.298 52.037 0.022 0.000 0.627 259 A CB -0.623 18.368 19.000 -0.016 0.000 0.818 259 A HN 0.407 nan 8.150 nan 0.000 0.445 260 S N -1.337 114.391 115.700 0.047 0.000 2.355 260 S HA -0.066 4.404 4.470 -0.001 0.000 0.222 260 S C 1.627 176.297 174.600 0.117 0.000 1.031 260 S CA 1.286 59.513 58.200 0.045 0.000 0.993 260 S CB -0.487 62.534 63.200 -0.299 0.000 0.859 260 S HN 0.527 nan 8.310 nan 0.000 0.453 261 F N 1.924 121.945 119.950 0.117 0.000 2.407 261 F HA -0.035 4.494 4.527 0.002 0.000 0.299 261 F C 1.982 177.728 175.800 -0.090 0.000 1.097 261 F CA 0.782 58.803 58.000 0.035 0.000 1.422 261 F CB -0.183 38.821 39.000 0.007 0.000 1.067 261 F HN 0.164 nan 8.300 nan 0.000 0.539 262 D N -1.173 119.280 120.400 0.087 0.000 2.123 262 D HA -0.276 4.363 4.640 -0.001 0.000 0.200 262 D C 2.062 178.377 176.300 0.025 0.000 0.976 262 D CA 1.136 55.140 54.000 0.007 0.000 0.831 262 D CB -0.382 40.423 40.800 0.009 0.000 0.974 262 D HN 0.342 nan 8.370 nan 0.000 0.469 263 Y N 0.465 120.713 120.300 -0.086 0.000 2.497 263 Y HA -0.003 4.546 4.550 -0.002 0.000 0.292 263 Y C 1.499 177.332 175.900 -0.112 0.000 1.137 263 Y CA 0.782 58.827 58.100 -0.091 0.000 1.285 263 Y CB -0.066 38.334 38.460 -0.099 0.000 0.991 263 Y HN 0.032 nan 8.280 nan 0.000 0.556 264 I N -1.194 119.192 120.570 -0.306 0.000 2.296 264 I HA -0.155 4.014 4.170 -0.001 0.000 0.242 264 I C 2.343 178.315 176.117 -0.241 0.000 1.087 264 I CA 0.898 61.942 61.300 -0.427 0.000 1.393 264 I CB -1.386 36.200 38.000 -0.689 0.000 1.093 264 I HN 0.082 nan 8.210 nan 0.000 0.421 265 V N 1.159 120.885 119.914 -0.312 0.000 2.343 265 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 265 V C 2.738 178.797 176.094 -0.059 0.000 1.051 265 V CA 1.661 63.746 62.300 -0.359 0.000 1.036 265 V CB -0.739 30.814 31.823 -0.450 0.000 0.654 265 V HN 0.268 nan 8.190 nan 0.000 0.451 266 R N 0.145 120.613 120.500 -0.053 0.000 2.070 266 R HA -0.135 4.204 4.340 -0.001 0.000 0.233 266 R C 2.276 178.586 176.300 0.018 0.000 1.137 266 R CA 1.603 57.706 56.100 0.005 0.000 0.945 266 R CB -0.685 29.631 30.300 0.027 0.000 0.845 266 R HN 0.523 nan 8.270 nan 0.000 0.430 267 E N -0.493 119.686 120.200 -0.035 0.000 2.017 267 E HA -0.008 4.341 4.350 -0.001 0.000 0.193 267 E C 1.062 177.668 176.600 0.010 0.000 0.997 267 E CA 1.483 57.854 56.400 -0.050 0.000 0.804 267 E CB -0.669 28.897 29.700 -0.223 0.000 0.757 267 E HN 0.355 nan 8.360 nan 0.000 0.448 268 G N -0.148 108.681 108.800 0.048 0.000 2.486 268 G HA2 0.035 3.994 3.960 -0.001 0.000 0.272 268 G HA3 0.035 3.994 3.960 -0.001 0.000 0.272 268 G C -0.648 174.353 174.900 0.169 0.000 1.426 268 G CA -0.413 44.762 45.100 0.124 0.000 1.058 268 G HN 0.142 nan 8.290 nan 0.000 0.531 269 K N -0.086 120.368 120.400 0.090 0.000 2.354 269 K HA 0.459 4.778 4.320 -0.001 0.000 0.257 269 K C -1.605 174.949 176.600 -0.078 0.000 1.062 269 K CA -0.341 55.972 56.287 0.043 0.000 0.971 269 K CB 0.112 32.615 32.500 0.005 0.000 1.305 269 K HN 0.203 nan 8.250 nan 0.000 0.449 270 F N 1.156 121.125 119.950 0.032 0.000 2.556 270 F HA 0.370 4.895 4.527 -0.004 0.000 0.314 270 F C 0.918 176.740 175.800 0.036 0.000 1.106 270 F CA -0.680 57.341 58.000 0.036 0.000 0.911 270 F CB 1.920 40.942 39.000 0.037 0.000 1.190 270 F HN 0.534 nan 8.300 nan 0.000 0.448 271 G N 0.784 109.712 108.800 0.214 0.000 2.699 271 G HA2 0.332 4.291 3.960 -0.001 0.000 0.246 271 G HA3 0.332 4.291 3.960 -0.001 0.000 0.246 271 G C 0.909 175.894 174.900 0.141 0.000 1.219 271 G CA 0.033 45.216 45.100 0.139 0.000 0.866 271 G HN 0.949 nan 8.290 nan 0.000 0.572 272 A N 0.276 123.153 122.820 0.096 0.000 1.940 272 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 272 A C 2.482 180.111 177.584 0.075 0.000 1.176 272 A CA 2.238 54.321 52.037 0.077 0.000 0.631 272 A CB -0.655 18.380 19.000 0.057 0.000 0.814 272 A HN 0.987 nan 8.150 nan 0.000 0.446 273 V N 0.929 120.890 119.914 0.078 0.000 2.331 273 V HA -0.162 3.957 4.120 -0.001 0.000 0.242 273 V C 2.290 178.438 176.094 0.090 0.000 1.034 273 V CA 2.151 64.494 62.300 0.072 0.000 1.027 273 V CB -0.569 31.291 31.823 0.061 0.000 0.667 273 V HN 0.859 nan 8.190 nan 0.000 0.457 274 E N -0.158 120.119 120.200 0.129 0.000 2.515 274 E HA -0.009 4.340 4.350 -0.001 0.000 0.201 274 E C 1.781 178.506 176.600 0.207 0.000 1.071 274 E CA 1.089 57.600 56.400 0.184 0.000 0.880 274 E CB -0.356 29.485 29.700 0.235 0.000 0.828 274 E HN 0.603 nan 8.360 nan 0.000 0.540 275 G N 1.359 110.225 108.800 0.111 0.000 2.524 275 G HA2 0.048 4.007 3.960 -0.001 0.000 0.210 275 G HA3 0.048 4.007 3.960 -0.001 0.000 0.210 275 G C 1.709 176.558 174.900 -0.086 0.000 1.187 275 G CA 0.407 45.468 45.100 -0.065 0.000 0.825 275 G HN 0.356 nan 8.290 nan 0.000 0.558 276 A N 0.447 123.270 122.820 0.004 0.000 1.892 276 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 276 A C 2.597 180.233 177.584 0.087 0.000 1.188 276 A CA 2.213 54.282 52.037 0.054 0.000 0.631 276 A CB -0.863 18.188 19.000 0.085 0.000 0.822 276 A HN 0.280 nan 8.150 nan 0.000 0.447 277 V N -0.197 119.757 119.914 0.067 0.000 2.237 277 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 277 V C 3.076 179.168 176.094 -0.003 0.000 1.046 277 V CA 2.054 64.395 62.300 0.069 0.000 1.007 277 V CB -1.451 30.404 31.823 0.053 0.000 0.638 277 V HN 0.640 nan 8.190 nan 0.000 0.445 278 A N -0.315 122.477 122.820 -0.046 0.000 1.997 278 A HA -0.340 3.979 4.320 -0.001 0.000 0.221 278 A C 2.332 179.727 177.584 -0.315 0.000 1.172 278 A CA 2.475 54.434 52.037 -0.130 0.000 0.645 278 A CB -0.611 18.339 19.000 -0.083 0.000 0.813 278 A HN 0.583 nan 8.150 nan 0.000 0.454 279 K N -1.643 118.585 120.400 -0.286 0.000 2.002 279 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 279 K C 1.809 178.029 176.600 -0.634 0.000 1.048 279 K CA 1.996 58.037 56.287 -0.410 0.000 0.930 279 K CB -0.325 31.842 32.500 -0.555 0.000 0.714 279 K HN 0.547 nan 8.250 nan 0.000 0.438 280 Y N 0.108 120.308 120.300 -0.166 0.000 2.231 280 Y HA -0.056 4.494 4.550 -0.001 0.000 0.294 280 Y C 2.455 178.225 175.900 -0.217 0.000 1.120 280 Y CA 0.755 58.761 58.100 -0.156 0.000 1.141 280 Y CB -0.190 38.212 38.460 -0.096 0.000 1.022 280 Y HN -0.003 nan 8.280 nan 0.000 0.523 281 M N -0.268 119.271 119.600 -0.101 0.000 2.086 281 M HA -0.119 4.360 4.480 -0.001 0.000 0.261 281 M C 2.442 178.532 176.300 -0.350 0.000 1.067 281 M CA 1.641 56.850 55.300 -0.150 0.000 1.116 281 M CB -1.754 30.785 32.600 -0.102 0.000 1.348 281 M HN 0.426 nan 8.290 nan 0.000 0.407 282 G N 0.053 108.437 108.800 -0.693 0.000 2.459 282 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.217 282 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.217 282 G C 1.665 175.816 174.900 -1.249 0.000 1.183 282 G CA 1.446 45.642 45.100 -1.507 0.000 0.776 282 G HN 0.546 nan 8.290 nan 0.000 0.552 283 A N 1.068 123.379 122.820 -0.849 0.000 1.902 283 A HA 0.259 4.578 4.320 -0.001 0.000 0.217 283 A C 2.825 180.346 177.584 -0.105 0.000 1.181 283 A CA 2.343 54.244 52.037 -0.226 0.000 0.623 283 A CB -0.813 18.149 19.000 -0.063 0.000 0.818 283 A HN 0.822 nan 8.150 nan 0.000 0.443 284 A N 0.015 122.760 122.820 -0.125 0.000 1.858 284 A HA 0.132 4.451 4.320 -0.001 0.000 0.216 284 A C 2.564 180.136 177.584 -0.020 0.000 1.190 284 A CA 2.387 54.412 52.037 -0.021 0.000 0.617 284 A CB -1.273 17.709 19.000 -0.029 0.000 0.827 284 A HN 1.108 nan 8.150 nan 0.000 0.443 285 A N -0.851 121.898 122.820 -0.119 0.000 1.849 285 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 285 A C 2.162 179.673 177.584 -0.121 0.000 1.202 285 A CA 2.461 54.432 52.037 -0.109 0.000 0.629 285 A CB -0.609 18.307 19.000 -0.140 0.000 0.834 285 A HN 0.419 nan 8.150 nan 0.000 0.447 286 M N -1.854 117.618 119.600 -0.214 0.000 2.202 286 M HA -0.126 4.353 4.480 -0.001 0.000 0.262 286 M C 2.051 178.197 176.300 -0.258 0.000 1.063 286 M CA 1.308 56.384 55.300 -0.373 0.000 1.097 286 M CB -1.604 30.483 32.600 -0.855 0.000 1.382 286 M HN 0.675 nan 8.290 nan 0.000 0.413 287 Y N 0.742 120.942 120.300 -0.168 0.000 2.145 287 Y HA -0.218 4.331 4.550 -0.002 0.000 0.286 287 Y C 2.077 177.965 175.900 -0.021 0.000 1.145 287 Y CA 1.695 59.782 58.100 -0.020 0.000 1.148 287 Y CB -0.146 38.325 38.460 0.019 0.000 0.981 287 Y HN 0.111 nan 8.280 nan 0.000 0.507 288 L N -0.297 120.863 121.223 -0.105 0.000 2.027 288 L HA -0.200 4.139 4.340 -0.001 0.000 0.206 288 L C 2.424 179.203 176.870 -0.152 0.000 1.074 288 L CA 1.316 56.062 54.840 -0.156 0.000 0.745 288 L CB -0.576 41.467 42.059 -0.028 0.000 0.898 288 L HN 0.277 nan 8.230 nan 0.000 0.433 289 I N -0.541 119.961 120.570 -0.114 0.000 2.286 289 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 289 I C 2.555 178.621 176.117 -0.084 0.000 1.115 289 I CA 1.108 62.355 61.300 -0.089 0.000 1.392 289 I CB -0.220 37.732 38.000 -0.080 0.000 1.065 289 I HN 0.180 nan 8.210 nan 0.000 0.418 290 S N 0.353 115.989 115.700 -0.106 0.000 2.442 290 S HA -0.122 4.348 4.470 -0.001 0.000 0.236 290 S C 1.931 176.484 174.600 -0.077 0.000 1.007 290 S CA 0.918 59.088 58.200 -0.050 0.000 0.965 290 S CB -0.093 63.117 63.200 0.016 0.000 0.773 290 S HN 0.330 nan 8.310 nan 0.000 0.504 291 K N 1.109 121.417 120.400 -0.153 0.000 2.057 291 K HA 0.010 4.329 4.320 -0.001 0.000 0.207 291 K C 2.219 178.775 176.600 -0.074 0.000 1.049 291 K CA 1.025 57.226 56.287 -0.143 0.000 0.931 291 K CB -0.222 32.160 32.500 -0.197 0.000 0.714 291 K HN 0.117 nan 8.250 nan 0.000 0.440 292 R N 1.093 121.554 120.500 -0.065 0.000 2.075 292 R HA 0.013 4.352 4.340 -0.001 0.000 0.232 292 R C 2.394 178.680 176.300 -0.023 0.000 1.126 292 R CA 0.845 56.919 56.100 -0.044 0.000 0.963 292 R CB -0.835 29.439 30.300 -0.045 0.000 0.858 292 R HN 0.152 nan 8.270 nan 0.000 0.435 293 L N 0.515 121.741 121.223 0.006 0.000 2.046 293 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 293 L C 2.475 179.409 176.870 0.106 0.000 1.077 293 L CA 1.515 56.409 54.840 0.090 0.000 0.747 293 L CB -0.535 41.593 42.059 0.115 0.000 0.896 293 L HN 0.221 nan 8.230 nan 0.000 0.432 294 K N -0.206 120.221 120.400 0.044 0.000 2.044 294 K HA -0.253 4.066 4.320 -0.001 0.000 0.210 294 K C 2.391 179.022 176.600 0.053 0.000 1.049 294 K CA 2.028 58.339 56.287 0.040 0.000 0.927 294 K CB -0.101 32.399 32.500 0.000 0.000 0.713 294 K HN 0.169 nan 8.250 nan 0.000 0.443 295 S N 0.371 116.082 115.700 0.019 0.000 2.335 295 S HA -0.161 4.308 4.470 -0.001 0.000 0.216 295 S C 2.064 176.662 174.600 -0.004 0.000 1.032 295 S CA 1.385 59.590 58.200 0.008 0.000 1.000 295 S CB -0.355 62.836 63.200 -0.014 0.000 0.928 295 S HN 0.441 nan 8.310 nan 0.000 0.434 296 R N -0.207 120.259 120.500 -0.057 0.000 2.154 296 R HA -0.133 4.206 4.340 -0.001 0.000 0.248 296 R C 1.476 177.639 176.300 -0.228 0.000 1.155 296 R CA 1.882 57.887 56.100 -0.159 0.000 0.979 296 R CB -0.359 29.795 30.300 -0.243 0.000 0.869 296 R HN 0.558 nan 8.270 nan 0.000 0.452 297 H N -0.012 119.061 119.070 0.005 0.000 2.517 297 H HA 0.200 4.755 4.556 -0.002 0.000 0.282 297 H C -0.017 175.416 175.328 0.175 0.000 1.023 297 H CA 0.240 56.327 56.048 0.064 0.000 1.169 297 H CB 0.336 30.106 29.762 0.013 0.000 1.454 297 H HN 0.174 nan 8.280 nan 0.000 0.556 298 R N -0.124 120.489 120.500 0.188 0.000 3.423 298 R HA -0.173 4.166 4.340 -0.001 0.000 0.271 298 R C -0.791 175.650 176.300 0.235 0.000 1.093 298 R CA 0.001 56.205 56.100 0.173 0.000 0.730 298 R CB -2.009 28.381 30.300 0.149 0.000 1.190 298 R HN 0.020 nan 8.270 nan 0.000 0.437 299 L N 1.173 122.520 121.223 0.208 0.000 2.399 299 L HA 0.189 4.528 4.340 -0.001 0.000 0.266 299 L C 1.268 178.211 176.870 0.122 0.000 1.114 299 L CA 0.194 55.150 54.840 0.193 0.000 0.804 299 L CB 1.011 43.135 42.059 0.108 0.000 1.146 299 L HN 0.112 nan 8.230 nan 0.000 0.451 300 Q N 0.659 120.528 119.800 0.116 0.000 2.584 300 Q HA -0.075 4.264 4.340 -0.001 0.000 0.235 300 Q C 0.394 176.423 176.000 0.048 0.000 1.079 300 Q CA 0.145 55.995 55.803 0.077 0.000 0.977 300 Q CB 0.411 29.193 28.738 0.073 0.000 1.293 300 Q HN 0.613 nan 8.270 nan 0.000 0.553 301 D N 0.607 121.030 120.400 0.039 0.000 2.117 301 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 301 D C 0.434 176.745 176.300 0.018 0.000 0.987 301 D CA 0.979 54.995 54.000 0.027 0.000 0.829 301 D CB 0.009 40.826 40.800 0.028 0.000 0.961 301 D HN 0.410 nan 8.370 nan 0.000 0.460 302 N N -0.121 118.589 118.700 0.017 0.000 2.968 302 N HA -0.004 4.736 4.740 -0.001 0.000 0.271 302 N C 0.680 176.167 175.510 -0.040 0.000 1.174 302 N CA -0.075 52.974 53.050 -0.001 0.000 1.096 302 N CB 0.306 38.801 38.487 0.014 0.000 1.403 302 N HN -0.071 nan 8.380 nan 0.000 0.522 303 V N 1.953 121.840 119.914 -0.045 0.000 2.495 303 V HA -0.333 3.786 4.120 -0.001 0.000 0.260 303 V C 2.385 178.373 176.094 -0.175 0.000 1.097 303 V CA 1.662 63.916 62.300 -0.078 0.000 1.105 303 V CB -0.524 31.262 31.823 -0.061 0.000 0.678 303 V HN 0.540 nan 8.190 nan 0.000 0.469 304 R N -0.073 120.276 120.500 -0.252 0.000 2.092 304 R HA -0.086 4.254 4.340 -0.001 0.000 0.231 304 R C 2.218 178.019 176.300 -0.832 0.000 1.119 304 R CA 1.128 56.883 56.100 -0.575 0.000 0.970 304 R CB -0.470 29.509 30.300 -0.534 0.000 0.864 304 R HN 0.507 nan 8.270 nan 0.000 0.440 305 E N 0.502 120.469 120.200 -0.387 0.000 2.153 305 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 305 E C 1.229 177.814 176.600 -0.026 0.000 0.988 305 E CA 1.027 57.341 56.400 -0.144 0.000 0.811 305 E CB -0.121 29.593 29.700 0.024 0.000 0.746 305 E HN 0.395 nan 8.360 nan 0.000 0.466 306 D N 0.608 120.994 120.400 -0.024 0.000 2.149 306 D HA -0.087 4.553 4.640 -0.001 0.000 0.201 306 D C 2.126 178.476 176.300 0.084 0.000 0.972 306 D CA 0.276 54.347 54.000 0.119 0.000 0.835 306 D CB -0.053 40.818 40.800 0.118 0.000 0.966 306 D HN 0.157 nan 8.370 nan 0.000 0.476 307 L N 0.097 121.262 121.223 -0.097 0.000 2.027 307 L HA -0.195 4.144 4.340 -0.001 0.000 0.206 307 L C 2.394 179.338 176.870 0.123 0.000 1.074 307 L CA 1.234 56.031 54.840 -0.071 0.000 0.745 307 L CB -0.329 41.612 42.059 -0.197 0.000 0.898 307 L HN 0.129 nan 8.230 nan 0.000 0.433 308 Y N 0.083 120.429 120.300 0.076 0.000 2.181 308 Y HA -0.294 4.255 4.550 -0.001 0.000 0.288 308 Y C 2.600 178.582 175.900 0.136 0.000 1.146 308 Y CA 0.983 59.133 58.100 0.083 0.000 1.164 308 Y CB -0.174 38.327 38.460 0.069 0.000 0.982 308 Y HN 0.292 nan 8.280 nan 0.000 0.515 309 E N 0.499 120.889 120.200 0.318 0.000 2.077 309 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 309 E C 2.433 179.253 176.600 0.366 0.000 0.989 309 E CA 0.916 57.492 56.400 0.294 0.000 0.800 309 E CB -0.243 29.622 29.700 0.273 0.000 0.746 309 E HN 0.457 nan 8.360 nan 0.000 0.452 310 A N 1.452 124.548 122.820 0.459 0.000 1.908 310 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 310 A C 2.392 180.328 177.584 0.587 0.000 1.181 310 A CA 1.897 54.337 52.037 0.672 0.000 0.627 310 A CB -0.779 18.555 19.000 0.555 0.000 0.818 310 A HN 0.314 nan 8.150 nan 0.000 0.445 311 A N -0.016 123.048 122.820 0.407 0.000 1.877 311 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 311 A C 1.796 179.543 177.584 0.272 0.000 1.186 311 A CA 1.909 54.152 52.037 0.344 0.000 0.620 311 A CB -0.633 18.524 19.000 0.262 0.000 0.822 311 A HN 0.477 nan 8.150 nan 0.000 0.443 312 D N -0.523 120.009 120.400 0.220 0.000 2.117 312 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 312 D C 1.869 178.221 176.300 0.088 0.000 0.987 312 D CA 1.518 55.600 54.000 0.136 0.000 0.829 312 D CB -0.276 40.601 40.800 0.129 0.000 0.961 312 D HN 0.577 nan 8.370 nan 0.000 0.460 313 K N 0.087 120.581 120.400 0.157 0.000 2.063 313 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 313 K C 2.182 178.732 176.600 -0.083 0.000 1.048 313 K CA 1.143 57.493 56.287 0.105 0.000 0.928 313 K CB -0.147 32.498 32.500 0.241 0.000 0.713 313 K HN 0.274 nan 8.250 nan 0.000 0.442 314 W N 1.572 122.707 121.300 -0.274 0.000 2.378 314 W HA -0.220 4.440 4.660 -0.001 0.000 0.313 314 W C 1.731 177.920 176.519 -0.551 0.000 1.197 314 W CA 1.983 58.964 57.345 -0.606 0.000 1.304 314 W CB -0.360 28.856 29.460 -0.406 0.000 1.148 314 W HN 0.054 nan 8.180 nan 0.000 0.494 315 V N 0.815 120.452 119.914 -0.461 0.000 2.332 315 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 315 V C 2.432 178.249 176.094 -0.463 0.000 1.055 315 V CA 2.494 64.496 62.300 -0.496 0.000 1.038 315 V CB -1.931 29.816 31.823 -0.127 0.000 0.651 315 V HN 0.176 nan 8.190 nan 0.000 0.450 316 A N 0.904 123.537 122.820 -0.312 0.000 1.883 316 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 316 A C 2.543 179.914 177.584 -0.355 0.000 1.186 316 A CA 2.788 54.679 52.037 -0.243 0.000 0.624 316 A CB -1.216 17.708 19.000 -0.126 0.000 0.822 316 A HN 1.021 nan 8.150 nan 0.000 0.444 317 A N -0.617 121.879 122.820 -0.539 0.000 1.902 317 A HA -0.022 4.297 4.320 -0.001 0.000 0.217 317 A C 2.229 179.361 177.584 -0.752 0.000 1.181 317 A CA 1.844 53.485 52.037 -0.661 0.000 0.623 317 A CB -0.995 17.278 19.000 -1.213 0.000 0.818 317 A HN 0.429 nan 8.150 nan 0.000 0.443 318 V N -0.736 118.562 119.914 -1.027 0.000 2.407 318 V HA 0.136 4.255 4.120 -0.001 0.000 0.248 318 V C 1.690 177.513 176.094 -0.453 0.000 1.055 318 V CA 1.224 63.022 62.300 -0.836 0.000 1.049 318 V CB -1.959 29.279 31.823 -0.974 0.000 0.662 318 V HN 1.329 nan 8.190 nan 0.000 0.455 319 G N 0.666 109.235 108.800 -0.385 0.000 2.760 319 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.246 319 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.246 319 G C -0.082 174.705 174.900 -0.188 0.000 1.359 319 G CA 0.118 45.076 45.100 -0.237 0.000 0.861 319 G HN 0.534 nan 8.290 nan 0.000 0.541 320 K N -0.678 119.641 120.400 -0.135 0.000 2.358 320 K HA 0.378 4.697 4.320 -0.001 0.000 0.200 320 K C 0.824 177.369 176.600 -0.091 0.000 1.030 320 K CA 0.919 57.140 56.287 -0.110 0.000 1.097 320 K CB 0.602 33.047 32.500 -0.092 0.000 0.862 320 K HN 0.304 nan 8.250 nan 0.000 0.534 321 D N 1.604 121.950 120.400 -0.090 0.000 2.349 321 D HA 0.060 4.699 4.640 -0.001 0.000 0.214 321 D C -0.227 176.035 176.300 -0.062 0.000 1.063 321 D CA 0.202 54.162 54.000 -0.067 0.000 0.847 321 D CB 0.341 41.108 40.800 -0.055 0.000 0.933 321 D HN 0.388 nan 8.370 nan 0.000 0.513 322 R N -1.386 119.063 120.500 -0.084 0.000 2.629 322 R HA 0.388 4.727 4.340 -0.001 0.000 0.266 322 R C -2.676 173.550 176.300 -0.124 0.000 1.051 322 R CA -1.222 54.836 56.100 -0.070 0.000 0.895 322 R CB 0.787 31.066 30.300 -0.035 0.000 1.246 322 R HN -0.369 nan 8.270 nan 0.000 0.459 323 P HA -0.058 nan 4.420 nan 0.000 0.214 323 P C -0.565 176.388 177.300 -0.579 0.000 1.163 323 P CA 1.343 64.143 63.100 -0.500 0.000 0.883 323 P CB 0.106 31.413 31.700 -0.655 0.000 0.788 324 F N -4.066 115.955 119.950 0.117 0.000 2.654 324 F HA 0.454 4.980 4.527 -0.002 0.000 0.334 324 F C 1.663 177.495 175.800 0.054 0.000 1.078 324 F CA -1.116 57.014 58.000 0.218 0.000 0.986 324 F CB 0.056 39.194 39.000 0.229 0.000 1.362 324 F HN -0.333 nan 8.300 nan 0.000 0.498 325 M N 0.830 120.570 119.600 0.232 0.000 2.213 325 M HA -0.001 4.478 4.480 -0.001 0.000 0.263 325 M C 1.772 178.161 176.300 0.149 0.000 1.062 325 M CA 2.213 57.528 55.300 0.025 0.000 1.105 325 M CB -0.425 32.166 32.600 -0.016 0.000 1.385 325 M HN 0.868 nan 8.290 nan 0.000 0.417 326 G N -0.475 108.467 108.800 0.237 0.000 2.882 326 G HA2 0.305 4.265 3.960 -0.001 0.000 0.206 326 G HA3 0.305 4.265 3.960 -0.001 0.000 0.206 326 G C 0.928 175.935 174.900 0.179 0.000 1.155 326 G CA 0.529 45.738 45.100 0.182 0.000 0.800 326 G HN 0.811 nan 8.290 nan 0.000 0.524 327 G N 0.120 109.045 108.800 0.208 0.000 2.609 327 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.288 327 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.288 327 G C 1.157 176.205 174.900 0.246 0.000 1.211 327 G CA 0.869 46.070 45.100 0.170 0.000 0.963 327 G HN 0.455 nan 8.290 nan 0.000 0.541 328 Q N 0.991 120.901 119.800 0.183 0.000 2.020 328 Q HA 0.105 4.444 4.340 -0.001 0.000 0.202 328 Q C 1.192 177.377 176.000 0.308 0.000 0.982 328 Q CA 2.544 58.462 55.803 0.192 0.000 0.838 328 Q CB -0.198 28.607 28.738 0.111 0.000 0.899 328 Q HN 0.783 nan 8.270 nan 0.000 0.423 329 K N -0.940 119.564 120.400 0.174 0.000 2.306 329 K HA 0.568 4.887 4.320 -0.001 0.000 0.236 329 K C -2.623 173.774 176.600 -0.338 0.000 1.013 329 K CA -2.452 53.800 56.287 -0.058 0.000 0.857 329 K CB 0.081 32.599 32.500 0.031 0.000 1.214 329 K HN -0.242 nan 8.250 nan 0.000 0.449 330 P HA 0.138 nan 4.420 nan 0.000 0.275 330 P C -0.981 176.065 177.300 -0.423 0.000 1.228 330 P CA -0.465 62.146 63.100 -0.816 0.000 0.786 330 P CB 0.540 31.490 31.700 -1.250 0.000 0.927 331 N N 1.531 120.176 118.700 -0.092 0.000 2.725 331 N HA 0.227 4.966 4.740 -0.001 0.000 0.312 331 N C 0.362 175.943 175.510 0.118 0.000 1.295 331 N CA -0.741 52.337 53.050 0.048 0.000 0.914 331 N CB 0.178 38.772 38.487 0.179 0.000 1.177 331 N HN -0.067 nan 8.380 nan 0.000 0.601 332 L N -0.032 121.324 121.223 0.222 0.000 2.189 332 L HA -0.121 4.218 4.340 -0.001 0.000 0.214 332 L C 2.562 179.582 176.870 0.249 0.000 1.097 332 L CA 1.633 56.624 54.840 0.253 0.000 0.764 332 L CB -1.704 40.509 42.059 0.257 0.000 0.900 332 L HN 0.842 nan 8.230 nan 0.000 0.436 333 A N -0.959 122.036 122.820 0.292 0.000 1.897 333 A HA -0.168 4.151 4.320 -0.001 0.000 0.215 333 A C 2.045 179.812 177.584 0.305 0.000 1.181 333 A CA 1.530 53.769 52.037 0.338 0.000 0.620 333 A CB -0.458 18.828 19.000 0.476 0.000 0.821 333 A HN 0.411 nan 8.150 nan 0.000 0.443 334 D N -0.077 120.576 120.400 0.421 0.000 2.117 334 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 334 D C 1.761 178.300 176.300 0.397 0.000 0.987 334 D CA 1.094 55.461 54.000 0.613 0.000 0.829 334 D CB -0.205 40.935 40.800 0.566 0.000 0.961 334 D HN 0.226 nan 8.370 nan 0.000 0.460 335 L N 1.207 122.540 121.223 0.183 0.000 2.083 335 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 335 L C 2.498 179.510 176.870 0.237 0.000 1.083 335 L CA 0.997 55.935 54.840 0.164 0.000 0.752 335 L CB -1.302 40.838 42.059 0.135 0.000 0.899 335 L HN -0.075 nan 8.230 nan 0.000 0.433 336 A N -0.913 122.025 122.820 0.197 0.000 1.841 336 A HA -0.145 4.174 4.320 -0.001 0.000 0.214 336 A C 2.400 180.037 177.584 0.088 0.000 1.195 336 A CA 1.934 54.059 52.037 0.146 0.000 0.611 336 A CB -0.948 18.144 19.000 0.152 0.000 0.835 336 A HN 0.180 nan 8.150 nan 0.000 0.443 337 V N -1.171 118.746 119.914 0.005 0.000 2.287 337 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 337 V C 2.378 178.565 176.094 0.154 0.000 1.053 337 V CA 2.234 64.470 62.300 -0.106 0.000 1.027 337 V CB -1.129 30.216 31.823 -0.797 0.000 0.646 337 V HN 0.706 nan 8.190 nan 0.000 0.447 338 Y N 1.812 122.276 120.300 0.274 0.000 2.097 338 Y HA -0.189 4.361 4.550 -0.001 0.000 0.282 338 Y C 2.400 178.367 175.900 0.111 0.000 1.152 338 Y CA 2.058 60.284 58.100 0.210 0.000 1.136 338 Y CB -0.937 37.484 38.460 -0.065 0.000 0.975 338 Y HN 0.195 nan 8.280 nan 0.000 0.498 339 G N -0.205 108.643 108.800 0.080 0.000 2.476 339 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 339 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 339 G C 1.679 176.520 174.900 -0.098 0.000 1.164 339 G CA 1.654 46.740 45.100 -0.023 0.000 0.768 339 G HN 0.405 nan 8.290 nan 0.000 0.560 340 V N 0.783 120.655 119.914 -0.070 0.000 2.295 340 V HA -0.099 4.020 4.120 -0.001 0.000 0.246 340 V C 2.909 178.944 176.094 -0.099 0.000 1.049 340 V CA 1.510 63.732 62.300 -0.131 0.000 1.024 340 V CB -0.367 31.358 31.823 -0.163 0.000 0.648 340 V HN 0.351 nan 8.190 nan 0.000 0.447 341 L N -0.356 120.864 121.223 -0.004 0.000 2.109 341 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 341 L C 2.706 179.642 176.870 0.109 0.000 1.086 341 L CA 1.557 56.466 54.840 0.116 0.000 0.760 341 L CB -0.642 41.616 42.059 0.331 0.000 0.910 341 L HN 0.295 nan 8.230 nan 0.000 0.437 342 R N 0.430 120.905 120.500 -0.042 0.000 2.103 342 R HA -0.185 4.154 4.340 -0.001 0.000 0.242 342 R C 2.165 178.372 176.300 -0.155 0.000 1.142 342 R CA 1.642 57.651 56.100 -0.151 0.000 0.960 342 R CB -0.415 29.660 30.300 -0.375 0.000 0.858 342 R HN 0.122 nan 8.270 nan 0.000 0.439 343 V N 1.277 121.134 119.914 -0.096 0.000 2.511 343 V HA -0.309 3.810 4.120 -0.001 0.000 0.257 343 V C 2.110 178.208 176.094 0.006 0.000 1.088 343 V CA 2.131 64.411 62.300 -0.034 0.000 1.098 343 V CB -0.334 31.451 31.823 -0.064 0.000 0.674 343 V HN 0.470 nan 8.190 nan 0.000 0.470 344 M N -1.388 118.164 119.600 -0.080 0.000 2.495 344 M HA 0.101 4.581 4.480 -0.001 0.000 0.237 344 M C 0.637 176.722 176.300 -0.359 0.000 1.131 344 M CA 0.254 55.490 55.300 -0.106 0.000 1.032 344 M CB -0.016 32.601 32.600 0.029 0.000 1.513 344 M HN 0.271 nan 8.290 nan 0.000 0.488 345 E N 1.037 120.840 120.200 -0.662 0.000 2.558 345 E HA 0.042 4.391 4.350 -0.001 0.000 0.255 345 E C 1.030 177.252 176.600 -0.631 0.000 0.968 345 E CA 0.869 56.672 56.400 -0.996 0.000 0.939 345 E CB 0.272 29.507 29.700 -0.774 0.000 0.921 345 E HN 0.546 nan 8.360 nan 0.000 0.477 346 G N 2.530 111.047 108.800 -0.472 0.000 2.232 346 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.226 346 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.226 346 G C -0.180 174.525 174.900 -0.325 0.000 0.996 346 G CA -0.330 44.535 45.100 -0.390 0.000 0.626 346 G HN 0.330 nan 8.290 nan 0.000 0.509 347 L N 1.262 122.313 121.223 -0.287 0.000 2.375 347 L HA 0.595 4.934 4.340 -0.001 0.000 0.268 347 L C 1.372 178.208 176.870 -0.057 0.000 1.058 347 L CA -0.453 54.278 54.840 -0.182 0.000 0.803 347 L CB 0.984 42.927 42.059 -0.193 0.000 1.212 347 L HN -0.002 nan 8.230 nan 0.000 0.451 348 D N 1.418 121.785 120.400 -0.055 0.000 2.106 348 D HA -0.194 4.445 4.640 -0.001 0.000 0.191 348 D C 1.905 178.196 176.300 -0.016 0.000 0.997 348 D CA 1.878 55.861 54.000 -0.028 0.000 0.834 348 D CB 0.123 40.906 40.800 -0.029 0.000 0.956 348 D HN 0.677 nan 8.370 nan 0.000 0.448 349 A N 0.267 123.072 122.820 -0.025 0.000 1.927 349 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 349 A C 2.186 179.778 177.584 0.013 0.000 1.185 349 A CA 1.524 53.547 52.037 -0.023 0.000 0.639 349 A CB -1.118 17.855 19.000 -0.046 0.000 0.820 349 A HN 0.287 nan 8.150 nan 0.000 0.451 350 F N 1.034 120.915 119.950 -0.115 0.000 2.102 350 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 350 F C 1.927 177.659 175.800 -0.114 0.000 1.105 350 F CA 2.110 60.034 58.000 -0.127 0.000 1.239 350 F CB -0.165 38.739 39.000 -0.160 0.000 0.991 350 F HN 0.251 nan 8.300 nan 0.000 0.474 351 D N 0.242 120.651 120.400 0.016 0.000 2.117 351 D HA -0.174 4.465 4.640 -0.001 0.000 0.197 351 D C 1.847 178.054 176.300 -0.154 0.000 0.987 351 D CA 1.532 55.489 54.000 -0.071 0.000 0.829 351 D CB -0.567 40.232 40.800 -0.001 0.000 0.961 351 D HN 0.302 nan 8.370 nan 0.000 0.460 352 D N 0.963 121.281 120.400 -0.137 0.000 2.103 352 D HA -0.140 4.500 4.640 -0.001 0.000 0.190 352 D C 2.187 178.345 176.300 -0.236 0.000 0.997 352 D CA 0.213 54.069 54.000 -0.239 0.000 0.833 352 D CB -0.563 40.171 40.800 -0.111 0.000 0.961 352 D HN 0.082 nan 8.370 nan 0.000 0.447 353 L N 0.021 121.189 121.223 -0.090 0.000 2.034 353 L HA -0.264 4.076 4.340 -0.001 0.000 0.217 353 L C 2.165 178.896 176.870 -0.232 0.000 1.077 353 L CA 1.734 56.531 54.840 -0.072 0.000 0.769 353 L CB -0.482 41.484 42.059 -0.155 0.000 0.890 353 L HN 0.104 nan 8.230 nan 0.000 0.435 354 M N -0.466 118.903 119.600 -0.385 0.000 2.159 354 M HA -0.210 4.269 4.480 -0.001 0.000 0.263 354 M C 2.082 178.287 176.300 -0.158 0.000 1.063 354 M CA 1.734 56.836 55.300 -0.331 0.000 1.110 354 M CB -0.398 31.940 32.600 -0.436 0.000 1.374 354 M HN 0.256 nan 8.290 nan 0.000 0.411 355 Q N -0.939 118.792 119.800 -0.116 0.000 2.432 355 Q HA -0.020 4.319 4.340 -0.001 0.000 0.205 355 Q C 0.540 176.623 176.000 0.138 0.000 0.945 355 Q CA 1.455 57.279 55.803 0.034 0.000 0.924 355 Q CB -0.074 28.730 28.738 0.111 0.000 1.016 355 Q HN 0.675 nan 8.270 nan 0.000 0.503 356 H N -2.103 116.749 119.070 -0.364 0.000 2.662 356 H HA 0.243 4.798 4.556 -0.001 0.000 0.268 356 H C 0.177 175.170 175.328 -0.559 0.000 1.152 356 H CA 0.672 56.399 56.048 -0.534 0.000 1.072 356 H CB 0.938 30.143 29.762 -0.930 0.000 1.660 356 H HN 0.326 nan 8.280 nan 0.000 0.584 357 T N -4.038 110.345 114.554 -0.284 0.000 3.130 357 T HA 0.036 4.386 4.350 -0.001 0.000 0.288 357 T C 0.363 174.978 174.700 -0.141 0.000 0.936 357 T CA -0.175 61.780 62.100 -0.243 0.000 0.897 357 T CB -0.163 68.671 68.868 -0.057 0.000 1.178 357 T HN 0.535 nan 8.240 nan 0.000 0.543 358 H N -0.171 118.902 119.070 0.004 0.000 3.211 358 H HA -0.130 4.426 4.556 -0.001 0.000 0.240 358 H C 0.889 176.265 175.328 0.080 0.000 1.148 358 H CA 0.790 56.854 56.048 0.027 0.000 1.160 358 H CB -1.560 28.208 29.762 0.010 0.000 1.232 358 H HN 0.483 nan 8.280 nan 0.000 0.321 359 I N 0.511 121.205 120.570 0.207 0.000 3.603 359 I HA -0.103 4.066 4.170 -0.001 0.000 0.297 359 I C 2.281 178.623 176.117 0.375 0.000 1.269 359 I CA 0.785 62.270 61.300 0.309 0.000 1.361 359 I CB -0.112 38.076 38.000 0.313 0.000 1.063 359 I HN 0.343 nan 8.210 nan 0.000 0.448 360 Q N 1.853 121.781 119.800 0.212 0.000 2.061 360 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 360 Q C -0.711 175.441 176.000 0.254 0.000 0.984 360 Q CA 2.030 57.947 55.803 0.190 0.000 0.846 360 Q CB -0.751 28.029 28.738 0.071 0.000 0.902 360 Q HN 0.340 nan 8.270 nan 0.000 0.421 361 P HA -0.213 nan 4.420 nan 0.000 0.215 361 P C 0.855 178.260 177.300 0.176 0.000 1.157 361 P CA 1.504 64.694 63.100 0.150 0.000 0.874 361 P CB -0.649 31.110 31.700 0.097 0.000 0.790 362 W N 0.035 121.406 121.300 0.118 0.000 2.358 362 W HA -0.218 4.441 4.660 -0.002 0.000 0.303 362 W C 2.553 179.237 176.519 0.275 0.000 1.208 362 W CA 1.194 58.620 57.345 0.134 0.000 1.274 362 W CB -1.288 28.288 29.460 0.193 0.000 1.138 362 W HN -0.121 nan 8.180 nan 0.000 0.515 363 Y N 0.731 121.082 120.300 0.086 0.000 2.097 363 Y HA -0.270 4.279 4.550 -0.002 0.000 0.282 363 Y C 2.371 178.200 175.900 -0.118 0.000 1.152 363 Y CA 2.722 60.752 58.100 -0.118 0.000 1.136 363 Y CB -0.671 37.954 38.460 0.274 0.000 0.975 363 Y HN -0.092 nan 8.280 nan 0.000 0.498 364 L N -0.488 120.864 121.223 0.214 0.000 2.201 364 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 364 L C 2.546 179.394 176.870 -0.037 0.000 1.105 364 L CA 1.248 56.162 54.840 0.124 0.000 0.775 364 L CB -0.470 41.677 42.059 0.148 0.000 0.913 364 L HN 0.145 nan 8.230 nan 0.000 0.440 365 R N -0.491 119.952 120.500 -0.095 0.000 2.092 365 R HA -0.114 4.225 4.340 -0.001 0.000 0.231 365 R C 2.221 178.537 176.300 0.028 0.000 1.119 365 R CA 1.042 57.101 56.100 -0.067 0.000 0.970 365 R CB -0.112 30.048 30.300 -0.234 0.000 0.864 365 R HN 0.117 nan 8.270 nan 0.000 0.440 366 V N 0.304 120.060 119.914 -0.265 0.000 2.379 366 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 366 V C 2.137 177.853 176.094 -0.630 0.000 1.044 366 V CA 1.893 63.873 62.300 -0.534 0.000 1.036 366 V CB -0.326 30.860 31.823 -1.062 0.000 0.664 366 V HN 0.417 nan 8.190 nan 0.000 0.453 367 E N 1.004 120.846 120.200 -0.596 0.000 2.085 367 E HA -0.295 4.054 4.350 -0.001 0.000 0.194 367 E C 2.370 178.874 176.600 -0.160 0.000 0.994 367 E CA 1.880 58.067 56.400 -0.355 0.000 0.801 367 E CB -0.135 29.520 29.700 -0.076 0.000 0.743 367 E HN 0.687 nan 8.360 nan 0.000 0.453 368 R N 0.020 120.464 120.500 -0.094 0.000 2.153 368 R HA 0.096 4.436 4.340 -0.001 0.000 0.218 368 R C 2.193 178.476 176.300 -0.029 0.000 1.072 368 R CA 1.011 57.090 56.100 -0.035 0.000 0.990 368 R CB -0.310 29.989 30.300 -0.002 0.000 0.889 368 R HN 0.123 nan 8.270 nan 0.000 0.452 369 A N 1.632 124.433 122.820 -0.033 0.000 1.972 369 A HA -0.038 4.281 4.320 -0.001 0.000 0.219 369 A C 2.118 179.721 177.584 0.032 0.000 1.169 369 A CA 1.171 53.217 52.037 0.015 0.000 0.635 369 A CB -0.381 18.587 19.000 -0.053 0.000 0.810 369 A HN 0.359 nan 8.150 nan 0.000 0.446 370 I N -0.089 120.462 120.570 -0.030 0.000 2.206 370 I HA -0.183 3.986 4.170 -0.001 0.000 0.239 370 I C 2.790 178.880 176.117 -0.045 0.000 1.078 370 I CA 1.696 62.995 61.300 -0.001 0.000 1.367 370 I CB -0.871 37.089 38.000 -0.067 0.000 1.078 370 I HN 0.472 nan 8.210 nan 0.000 0.413 371 T N -1.289 113.240 114.554 -0.041 0.000 2.848 371 T HA -0.232 4.118 4.350 -0.001 0.000 0.269 371 T C 1.144 175.816 174.700 -0.047 0.000 1.081 371 T CA 1.125 63.207 62.100 -0.030 0.000 1.125 371 T CB -0.659 68.200 68.868 -0.014 0.000 0.848 371 T HN 0.378 nan 8.240 nan 0.000 0.503 372 E N 1.796 121.962 120.200 -0.058 0.000 2.330 372 E HA 0.525 4.874 4.350 -0.001 0.000 0.210 372 E C 1.086 177.614 176.600 -0.120 0.000 1.256 372 E CA -0.174 56.183 56.400 -0.072 0.000 1.346 372 E CB -0.656 29.010 29.700 -0.057 0.000 1.308 372 E HN 0.696 nan 8.360 nan 0.000 0.441 373 A N 0.000 122.747 122.820 -0.122 0.000 2.254 373 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 373 A CA 0.000 51.941 52.037 -0.160 0.000 0.836 373 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486