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 3fd3_1_A DATA FIRST_RESID 112 DATA SEQUENCE RVTLNIATNA DSLGTWFLDA VSKFTGGSDY LVNIAVDDQD HTVEWLRGGR DATA SEQUENCE VLAAVTAHDK PVQGCRVTPL GVLRYHATAS PDFXARHFAD GVTPAALARA DATA SEQUENCE PGLTFNQKDR LQASWIRTAL GEDVSYPTHW LPSTDGFVKA SLAGXGWGLN DATA SEQUENCE PVQLVAEHLA AGRLVELXPG TPLDIPLYWQ VNRLAAERLA GLTANXVGTA DATA SEQUENCE RVVLXPV 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 112 R HA 0.000 nan 4.340 nan 0.000 0.208 112 R C 0.000 176.299 176.300 -0.002 0.000 0.893 112 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 112 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 113 V N 1.454 121.373 119.914 0.009 0.000 2.439 113 V HA 0.402 4.524 4.120 0.003 0.000 0.282 113 V C 0.010 176.231 176.094 0.211 0.000 1.039 113 V CA -0.297 62.075 62.300 0.120 0.000 0.913 113 V CB 1.863 33.802 31.823 0.194 0.000 0.983 113 V HN 0.709 nan 8.190 nan 0.000 0.460 114 T N 6.629 121.277 114.554 0.156 0.000 2.767 114 T HA 0.550 4.902 4.350 0.003 0.000 0.284 114 T C -0.252 174.528 174.700 0.133 0.000 0.973 114 T CA -0.256 61.929 62.100 0.143 0.000 0.996 114 T CB 0.555 69.471 68.868 0.081 0.000 0.927 114 T HN 0.347 nan 8.240 nan 0.000 0.456 115 L N 4.253 125.556 121.223 0.133 0.000 2.264 115 L HA 0.409 4.751 4.340 0.003 0.000 0.289 115 L C 0.164 177.071 176.870 0.062 0.000 1.044 115 L CA -1.016 53.866 54.840 0.070 0.000 0.807 115 L CB 0.587 42.661 42.059 0.025 0.000 1.192 115 L HN 0.501 nan 8.230 nan 0.000 0.425 116 N N 5.413 124.131 118.700 0.031 0.000 2.411 116 N HA 0.497 5.239 4.740 0.003 0.000 0.259 116 N C -0.625 174.910 175.510 0.042 0.000 1.103 116 N CA 0.086 53.146 53.050 0.016 0.000 0.954 116 N CB 1.421 39.888 38.487 -0.033 0.000 1.085 116 N HN 0.449 nan 8.380 nan 0.000 0.485 117 I N 0.818 121.447 120.570 0.098 0.000 2.582 117 I HA 0.548 4.720 4.170 0.003 0.000 0.292 117 I C -0.224 176.000 176.117 0.178 0.000 1.066 117 I CA -1.060 60.348 61.300 0.179 0.000 1.053 117 I CB 2.057 40.258 38.000 0.334 0.000 1.241 117 I HN 0.340 nan 8.210 nan 0.000 0.421 118 A N 3.342 126.271 122.820 0.182 0.000 2.320 118 A HA 0.908 5.230 4.320 0.003 0.000 0.334 118 A C -0.455 177.136 177.584 0.011 0.000 1.147 118 A CA -0.514 51.623 52.037 0.168 0.000 0.820 118 A CB 1.815 21.018 19.000 0.339 0.000 1.218 118 A HN 0.652 nan 8.150 nan 0.000 0.482 119 T N 0.641 115.099 114.554 -0.161 0.000 2.889 119 T HA 0.455 4.806 4.350 0.003 0.000 0.315 119 T C -0.999 173.575 174.700 -0.211 0.000 1.291 119 T CA -0.812 61.073 62.100 -0.359 0.000 1.028 119 T CB 0.789 68.974 68.868 -1.139 0.000 1.235 119 T HN 0.957 nan 8.240 nan 0.000 0.491 120 N N 2.407 121.009 118.700 -0.164 0.000 2.444 120 N HA 0.317 5.058 4.740 0.003 0.000 0.255 120 N C 1.437 176.851 175.510 -0.161 0.000 1.255 120 N CA 0.176 53.142 53.050 -0.140 0.000 0.933 120 N CB 0.747 39.177 38.487 -0.095 0.000 1.143 120 N HN 0.708 nan 8.380 nan 0.000 0.453 121 A N 0.991 123.726 122.820 -0.141 0.000 1.908 121 A HA -0.201 4.121 4.320 0.003 0.000 0.218 121 A C 1.490 179.044 177.584 -0.050 0.000 1.181 121 A CA 1.575 53.576 52.037 -0.060 0.000 0.627 121 A CB -0.473 18.568 19.000 0.068 0.000 0.818 121 A HN 0.755 nan 8.150 nan 0.000 0.445 122 D N -0.256 120.102 120.400 -0.069 0.000 2.178 122 D HA -0.057 4.585 4.640 0.003 0.000 0.202 122 D C 2.206 178.506 176.300 0.001 0.000 0.974 122 D CA 1.426 55.420 54.000 -0.009 0.000 0.841 122 D CB -0.236 40.589 40.800 0.041 0.000 0.953 122 D HN 0.387 nan 8.370 nan 0.000 0.478 123 S N 0.584 116.266 115.700 -0.031 0.000 2.371 123 S HA -0.091 4.381 4.470 0.003 0.000 0.224 123 S C 1.846 176.290 174.600 -0.260 0.000 1.029 123 S CA 0.161 58.280 58.200 -0.135 0.000 0.978 123 S CB -0.123 62.967 63.200 -0.184 0.000 0.833 123 S HN 0.144 nan 8.310 nan 0.000 0.466 124 L N 2.157 123.242 121.223 -0.230 0.000 2.083 124 L HA 0.028 4.370 4.340 0.003 0.000 0.209 124 L C 2.086 178.937 176.870 -0.033 0.000 1.083 124 L CA 1.773 56.528 54.840 -0.140 0.000 0.752 124 L CB -1.119 40.850 42.059 -0.150 0.000 0.899 124 L HN 0.330 nan 8.230 nan 0.000 0.433 125 G N -2.622 106.172 108.800 -0.011 0.000 2.744 125 G HA2 -0.048 3.913 3.960 0.003 0.000 0.211 125 G HA3 -0.048 3.913 3.960 0.003 0.000 0.211 125 G C 1.063 175.991 174.900 0.047 0.000 1.143 125 G CA 1.004 46.124 45.100 0.033 0.000 0.788 125 G HN 0.536 nan 8.290 nan 0.000 0.534 126 T N -3.498 111.086 114.554 0.049 0.000 3.409 126 T HA 0.086 4.437 4.350 0.003 0.000 0.188 126 T C 1.833 176.623 174.700 0.150 0.000 0.929 126 T CA 0.598 62.769 62.100 0.119 0.000 1.184 126 T CB -0.225 68.759 68.868 0.194 0.000 1.570 126 T HN 0.374 nan 8.240 nan 0.000 0.367 127 W N 0.355 121.685 121.300 0.051 0.000 2.993 127 W HA 0.388 5.047 4.660 -0.001 0.000 0.290 127 W C 1.511 178.070 176.519 0.067 0.000 1.203 127 W CA -0.545 56.822 57.345 0.036 0.000 1.582 127 W CB -0.778 28.683 29.460 0.003 0.000 1.033 127 W HN 0.312 nan 8.180 nan 0.000 0.594 128 F N 2.703 122.138 119.950 -0.857 0.000 2.134 128 F HA -0.107 4.421 4.527 0.001 0.000 0.299 128 F C 2.178 177.750 175.800 -0.381 0.000 1.097 128 F CA 2.178 59.611 58.000 -0.946 0.000 1.264 128 F CB -0.500 38.028 39.000 -0.787 0.000 1.001 128 F HN -0.257 nan 8.300 nan 0.000 0.479 129 L N -0.204 120.946 121.223 -0.121 0.000 2.217 129 L HA -0.172 4.170 4.340 0.003 0.000 0.211 129 L C 2.101 178.907 176.870 -0.107 0.000 1.107 129 L CA 0.902 55.676 54.840 -0.111 0.000 0.783 129 L CB -0.814 41.258 42.059 0.020 0.000 0.919 129 L HN 0.119 nan 8.230 nan 0.000 0.442 130 D N 0.629 121.000 120.400 -0.049 0.000 2.092 130 D HA -0.208 4.434 4.640 0.003 0.000 0.193 130 D C 2.203 178.480 176.300 -0.038 0.000 0.994 130 D CA 1.722 55.719 54.000 -0.004 0.000 0.828 130 D CB 0.050 40.889 40.800 0.066 0.000 0.963 130 D HN 0.336 nan 8.370 nan 0.000 0.450 131 A N 0.825 123.599 122.820 -0.076 0.000 1.877 131 A HA -0.131 4.191 4.320 0.003 0.000 0.216 131 A C 2.609 180.080 177.584 -0.189 0.000 1.186 131 A CA 1.349 53.317 52.037 -0.115 0.000 0.620 131 A CB -0.821 18.102 19.000 -0.128 0.000 0.822 131 A HN 0.146 nan 8.150 nan 0.000 0.443 132 V N 1.119 120.824 119.914 -0.348 0.000 2.407 132 V HA -0.235 3.886 4.120 0.003 0.000 0.248 132 V C 2.971 179.041 176.094 -0.040 0.000 1.055 132 V CA 2.342 64.489 62.300 -0.255 0.000 1.049 132 V CB -0.903 30.672 31.823 -0.414 0.000 0.662 132 V HN 0.820 nan 8.190 nan 0.000 0.455 133 S N -0.159 115.508 115.700 -0.055 0.000 2.402 133 S HA -0.188 4.284 4.470 0.003 0.000 0.229 133 S C 1.906 176.509 174.600 0.005 0.000 1.021 133 S CA 1.132 59.325 58.200 -0.012 0.000 0.974 133 S CB -0.368 62.824 63.200 -0.015 0.000 0.800 133 S HN 0.611 nan 8.310 nan 0.000 0.484 134 K N 0.259 120.667 120.400 0.013 0.000 2.057 134 K HA -0.008 4.314 4.320 0.003 0.000 0.207 134 K C 1.847 178.487 176.600 0.066 0.000 1.049 134 K CA 1.545 57.849 56.287 0.029 0.000 0.931 134 K CB -0.382 32.135 32.500 0.029 0.000 0.714 134 K HN 0.435 nan 8.250 nan 0.000 0.440 135 F N 2.112 122.031 119.950 -0.050 0.000 2.084 135 F HA -0.212 4.316 4.527 0.002 0.000 0.296 135 F C 2.476 178.289 175.800 0.021 0.000 1.111 135 F CA 2.000 59.987 58.000 -0.021 0.000 1.224 135 F CB -0.815 38.155 39.000 -0.050 0.000 0.991 135 F HN 0.058 nan 8.300 nan 0.000 0.471 136 T N -2.220 112.277 114.554 -0.095 0.000 2.915 136 T HA -0.031 4.320 4.350 0.003 0.000 0.269 136 T C 2.265 176.874 174.700 -0.151 0.000 1.071 136 T CA 0.991 62.992 62.100 -0.164 0.000 1.132 136 T CB -1.437 67.430 68.868 -0.001 0.000 0.878 136 T HN 0.319 nan 8.240 nan 0.000 0.479 137 G N 0.884 109.625 108.800 -0.098 0.000 2.471 137 G HA2 0.189 4.151 3.960 0.003 0.000 0.219 137 G HA3 0.189 4.151 3.960 0.003 0.000 0.219 137 G C 1.424 176.267 174.900 -0.094 0.000 1.125 137 G CA 0.443 45.499 45.100 -0.073 0.000 0.775 137 G HN 0.681 nan 8.290 nan 0.000 0.548 138 G N -0.574 108.142 108.800 -0.141 0.000 3.159 138 G HA2 0.427 4.389 3.960 0.003 0.000 0.232 138 G HA3 0.427 4.389 3.960 0.003 0.000 0.232 138 G C 0.501 175.295 174.900 -0.178 0.000 1.116 138 G CA 0.866 45.890 45.100 -0.126 0.000 0.767 138 G HN 0.749 nan 8.290 nan 0.000 0.547 139 S N -1.301 114.241 115.700 -0.264 0.000 2.732 139 S HA 0.471 4.942 4.470 0.003 0.000 0.293 139 S C -0.522 173.948 174.600 -0.217 0.000 1.159 139 S CA -0.590 57.451 58.200 -0.264 0.000 0.847 139 S CB 1.895 64.857 63.200 -0.397 0.000 1.169 139 S HN -0.156 nan 8.310 nan 0.000 0.501 140 D N -0.403 119.840 120.400 -0.261 0.000 2.349 140 D HA 0.226 4.867 4.640 0.003 0.000 0.214 140 D C -0.561 175.619 176.300 -0.200 0.000 1.063 140 D CA 0.285 54.147 54.000 -0.230 0.000 0.847 140 D CB -0.141 40.505 40.800 -0.256 0.000 0.933 140 D HN 0.455 nan 8.370 nan 0.000 0.513 141 Y N 0.691 120.941 120.300 -0.083 0.000 2.397 141 Y HA 0.184 4.736 4.550 0.002 0.000 0.335 141 Y C 1.047 176.957 175.900 0.016 0.000 1.213 141 Y CA -0.008 58.097 58.100 0.009 0.000 1.391 141 Y CB 0.649 39.182 38.460 0.122 0.000 1.293 141 Y HN -0.263 nan 8.280 nan 0.000 0.557 142 L N 3.274 124.634 121.223 0.228 0.000 2.352 142 L HA 0.713 5.055 4.340 0.003 0.000 0.269 142 L C -0.559 176.417 176.870 0.176 0.000 1.034 142 L CA -1.308 53.623 54.840 0.151 0.000 0.806 142 L CB 1.437 43.554 42.059 0.096 0.000 1.244 142 L HN 0.425 nan 8.230 nan 0.000 0.447 143 V N -1.260 118.735 119.914 0.136 0.000 2.680 143 V HA 0.591 4.713 4.120 0.003 0.000 0.309 143 V C -0.794 175.360 176.094 0.099 0.000 1.052 143 V CA -0.640 61.739 62.300 0.131 0.000 0.908 143 V CB 1.769 33.680 31.823 0.147 0.000 1.001 143 V HN 0.775 nan 8.190 nan 0.000 0.431 144 N N 3.719 122.470 118.700 0.086 0.000 2.518 144 N HA 0.479 5.221 4.740 0.003 0.000 0.254 144 N C -1.020 174.529 175.510 0.064 0.000 0.979 144 N CA -0.584 52.498 53.050 0.053 0.000 0.930 144 N CB 0.911 39.409 38.487 0.017 0.000 1.152 144 N HN 0.845 nan 8.380 nan 0.000 0.505 145 I N 2.296 122.914 120.570 0.080 0.000 2.301 145 I HA 0.367 4.539 4.170 0.003 0.000 0.292 145 I C 0.388 176.525 176.117 0.033 0.000 1.046 145 I CA -0.709 60.651 61.300 0.100 0.000 1.282 145 I CB 1.143 39.238 38.000 0.159 0.000 1.409 145 I HN 0.473 nan 8.210 nan 0.000 0.484 146 A N 6.956 129.788 122.820 0.020 0.000 2.292 146 A HA 0.680 5.001 4.320 0.003 0.000 0.319 146 A C -0.406 177.252 177.584 0.123 0.000 1.206 146 A CA -0.467 51.581 52.037 0.017 0.000 0.835 146 A CB 0.863 19.765 19.000 -0.163 0.000 1.164 146 A HN 0.466 nan 8.150 nan 0.000 0.505 147 V N 3.028 123.024 119.914 0.137 0.000 2.370 147 V HA 0.308 4.429 4.120 0.003 0.000 0.279 147 V C -0.551 175.666 176.094 0.205 0.000 1.029 147 V CA -0.408 61.953 62.300 0.101 0.000 0.870 147 V CB 1.329 33.185 31.823 0.056 0.000 0.984 147 V HN 0.923 nan 8.190 nan 0.000 0.451 148 D N 3.034 123.500 120.400 0.111 0.000 2.414 148 D HA 0.414 5.056 4.640 0.003 0.000 0.232 148 D C 0.096 176.335 176.300 -0.102 0.000 1.070 148 D CA -0.573 53.422 54.000 -0.009 0.000 0.839 148 D CB 1.609 42.253 40.800 -0.260 0.000 1.079 148 D HN 0.670 nan 8.370 nan 0.000 0.521 149 D N 1.766 122.126 120.400 -0.067 0.000 2.469 149 D HA 0.026 4.668 4.640 0.003 0.000 0.215 149 D C 0.630 176.844 176.300 -0.142 0.000 1.154 149 D CA -0.095 53.826 54.000 -0.131 0.000 0.832 149 D CB 0.404 41.179 40.800 -0.042 0.000 1.008 149 D HN 0.192 nan 8.370 nan 0.000 0.506 150 Q N 0.666 120.329 119.800 -0.228 0.000 2.172 150 Q HA 0.115 4.456 4.340 0.003 0.000 0.217 150 Q C -0.309 175.299 176.000 -0.654 0.000 0.832 150 Q CA 0.074 55.650 55.803 -0.379 0.000 1.010 150 Q CB 0.606 29.119 28.738 -0.375 0.000 1.133 150 Q HN 0.175 nan 8.270 nan 0.000 0.489 151 D N 0.359 120.465 120.400 -0.489 0.000 2.746 151 D HA -0.191 4.450 4.640 0.003 0.000 0.236 151 D C 0.142 176.118 176.300 -0.539 0.000 1.129 151 D CA 0.580 54.327 54.000 -0.422 0.000 0.691 151 D CB -0.922 39.713 40.800 -0.274 0.000 1.077 151 D HN 0.331 nan 8.370 nan 0.000 0.432 152 H N -1.520 117.205 119.070 -0.574 0.000 2.551 152 H HA 0.196 4.754 4.556 0.003 0.000 0.271 152 H C 1.863 176.508 175.328 -1.139 0.000 0.984 152 H CA 1.096 56.642 56.048 -0.837 0.000 1.164 152 H CB 0.293 29.448 29.762 -1.012 0.000 1.437 152 H HN 0.202 nan 8.280 nan 0.000 0.550 153 T N 0.636 114.717 114.554 -0.787 0.000 2.720 153 T HA -0.115 4.237 4.350 0.003 0.000 0.268 153 T C 2.347 176.888 174.700 -0.265 0.000 1.037 153 T CA 1.255 63.058 62.100 -0.495 0.000 1.144 153 T CB -0.221 68.493 68.868 -0.256 0.000 0.864 153 T HN 0.101 nan 8.240 nan 0.000 0.444 154 V N 1.291 121.022 119.914 -0.305 0.000 2.295 154 V HA -0.193 3.929 4.120 0.003 0.000 0.246 154 V C 2.442 178.452 176.094 -0.139 0.000 1.049 154 V CA 1.881 64.023 62.300 -0.262 0.000 1.024 154 V CB -0.629 30.953 31.823 -0.403 0.000 0.648 154 V HN 0.491 nan 8.190 nan 0.000 0.447 155 E N -0.729 119.392 120.200 -0.131 0.000 2.077 155 E HA -0.215 4.137 4.350 0.003 0.000 0.193 155 E C 1.995 178.673 176.600 0.131 0.000 0.989 155 E CA 1.627 58.016 56.400 -0.018 0.000 0.800 155 E CB -0.287 29.404 29.700 -0.015 0.000 0.746 155 E HN 0.655 nan 8.360 nan 0.000 0.452 156 W N 0.644 121.923 121.300 -0.034 0.000 2.358 156 W HA -0.036 4.625 4.660 0.002 0.000 0.303 156 W C 1.983 178.471 176.519 -0.051 0.000 1.208 156 W CA 0.575 57.897 57.345 -0.038 0.000 1.274 156 W CB -1.163 28.282 29.460 -0.025 0.000 1.138 156 W HN 0.115 nan 8.180 nan 0.000 0.515 157 L N -0.209 121.115 121.223 0.168 0.000 2.017 157 L HA -0.174 4.168 4.340 0.003 0.000 0.208 157 L C 2.799 179.682 176.870 0.023 0.000 1.073 157 L CA 1.555 56.426 54.840 0.052 0.000 0.745 157 L CB -0.835 41.214 42.059 -0.016 0.000 0.894 157 L HN -0.103 nan 8.230 nan 0.000 0.432 158 R N 0.221 120.730 120.500 0.015 0.000 2.091 158 R HA -0.149 4.193 4.340 0.003 0.000 0.238 158 R C 1.936 178.246 176.300 0.017 0.000 1.136 158 R CA 1.550 57.651 56.100 0.003 0.000 0.959 158 R CB -0.399 29.896 30.300 -0.008 0.000 0.856 158 R HN 0.409 nan 8.270 nan 0.000 0.437 159 G N -1.283 107.542 108.800 0.043 0.000 2.920 159 G HA2 0.107 4.069 3.960 0.003 0.000 0.208 159 G HA3 0.107 4.069 3.960 0.003 0.000 0.208 159 G C 0.799 175.710 174.900 0.017 0.000 1.159 159 G CA 0.375 45.495 45.100 0.033 0.000 0.784 159 G HN 0.559 nan 8.290 nan 0.000 0.535 160 G N 0.302 109.112 108.800 0.017 0.000 2.168 160 G HA2 -0.331 3.631 3.960 0.003 0.000 0.257 160 G HA3 -0.331 3.631 3.960 0.003 0.000 0.257 160 G C 1.253 176.144 174.900 -0.015 0.000 0.997 160 G CA 0.659 45.759 45.100 -0.001 0.000 0.708 160 G HN 0.558 nan 8.290 nan 0.000 0.520 161 R N -0.795 119.697 120.500 -0.013 0.000 2.153 161 R HA 0.258 4.600 4.340 0.003 0.000 0.218 161 R C 1.366 177.602 176.300 -0.107 0.000 1.072 161 R CA 1.457 57.501 56.100 -0.094 0.000 0.990 161 R CB 0.109 30.296 30.300 -0.189 0.000 0.889 161 R HN 0.870 nan 8.270 nan 0.000 0.452 162 V N -3.189 116.714 119.914 -0.018 0.000 2.962 162 V HA 0.299 4.421 4.120 0.003 0.000 0.313 162 V C 0.615 176.702 176.094 -0.012 0.000 1.099 162 V CA -0.870 61.427 62.300 -0.005 0.000 0.971 162 V CB 2.122 33.985 31.823 0.065 0.000 1.028 162 V HN -0.059 nan 8.190 nan 0.000 0.430 163 L N 1.562 122.764 121.223 -0.035 0.000 2.477 163 L HA 0.708 5.049 4.340 0.003 0.000 0.220 163 L C 0.939 177.716 176.870 -0.154 0.000 1.106 163 L CA 1.173 55.969 54.840 -0.072 0.000 0.851 163 L CB 0.378 42.400 42.059 -0.062 0.000 0.994 163 L HN 1.003 nan 8.230 nan 0.000 0.462 164 A N -0.304 122.408 122.820 -0.180 0.000 2.608 164 A HA 0.834 5.156 4.320 0.003 0.000 0.292 164 A C -1.663 175.748 177.584 -0.287 0.000 1.066 164 A CA 0.014 51.784 52.037 -0.444 0.000 0.676 164 A CB 1.415 19.989 19.000 -0.709 0.000 1.277 164 A HN -0.019 nan 8.150 nan 0.000 0.413 165 A N 0.161 122.727 122.820 -0.423 0.000 2.566 165 A HA 0.650 4.972 4.320 0.003 0.000 0.297 165 A C -1.247 176.477 177.584 0.234 0.000 1.059 165 A CA -0.386 51.657 52.037 0.010 0.000 0.691 165 A CB 1.070 20.087 19.000 0.028 0.000 1.282 165 A HN 1.657 nan 8.150 nan 0.000 0.401 166 V N 1.749 121.937 119.914 0.456 0.000 2.432 166 V HA 0.686 4.808 4.120 0.003 0.000 0.271 166 V C 0.556 176.798 176.094 0.246 0.000 1.046 166 V CA 0.444 63.022 62.300 0.463 0.000 0.945 166 V CB 1.042 33.122 31.823 0.428 0.000 0.992 166 V HN 1.063 nan 8.190 nan 0.000 0.471 167 T N 3.258 117.973 114.554 0.270 0.000 2.894 167 T HA 0.576 4.928 4.350 0.003 0.000 0.309 167 T C 0.630 175.499 174.700 0.282 0.000 1.208 167 T CA 0.234 62.452 62.100 0.197 0.000 1.016 167 T CB 1.879 70.832 68.868 0.142 0.000 1.192 167 T HN 0.702 nan 8.240 nan 0.000 0.491 168 A N 2.078 125.027 122.820 0.215 0.000 2.235 168 A HA 0.134 4.456 4.320 0.003 0.000 0.208 168 A C 0.941 178.690 177.584 0.275 0.000 1.172 168 A CA 0.373 52.564 52.037 0.257 0.000 0.786 168 A CB -0.620 18.462 19.000 0.135 0.000 0.804 168 A HN 0.835 nan 8.150 nan 0.000 0.479 169 H N 1.228 120.353 119.070 0.092 0.000 2.878 169 H HA 0.072 4.629 4.556 0.003 0.000 0.290 169 H C 0.234 175.387 175.328 -0.291 0.000 1.065 169 H CA 0.552 56.564 56.048 -0.059 0.000 1.477 169 H CB 0.866 30.587 29.762 -0.068 0.000 1.484 169 H HN 0.538 nan 8.280 nan 0.000 0.504 170 D N 3.720 123.704 120.400 -0.694 0.000 2.305 170 D HA -0.070 4.572 4.640 0.003 0.000 0.206 170 D C -0.054 175.957 176.300 -0.482 0.000 0.974 170 D CA 0.095 53.424 54.000 -1.119 0.000 0.871 170 D CB 0.414 40.527 40.800 -1.144 0.000 0.947 170 D HN 0.251 nan 8.370 nan 0.000 0.516 171 K N 2.469 122.646 120.400 -0.372 0.000 2.379 171 K HA 0.215 4.537 4.320 0.003 0.000 0.284 171 K C -2.330 174.304 176.600 0.058 0.000 1.044 171 K CA -1.544 54.652 56.287 -0.151 0.000 0.974 171 K CB 0.932 33.325 32.500 -0.178 0.000 0.962 171 K HN 0.112 nan 8.250 nan 0.000 0.474 172 P HA -0.046 nan 4.420 nan 0.000 0.267 172 P C -0.471 176.839 177.300 0.015 0.000 1.205 172 P CA -0.216 62.885 63.100 0.002 0.000 0.765 172 P CB 0.555 32.245 31.700 -0.016 0.000 0.828 173 V N 4.291 124.198 119.914 -0.011 0.000 2.585 173 V HA 0.004 4.125 4.120 0.003 0.000 0.296 173 V C 1.263 177.341 176.094 -0.026 0.000 1.035 173 V CA -0.120 62.157 62.300 -0.038 0.000 1.084 173 V CB -0.346 31.436 31.823 -0.068 0.000 0.953 173 V HN 0.587 nan 8.190 nan 0.000 0.483 174 Q N 2.765 122.553 119.800 -0.020 0.000 2.269 174 Q HA 0.257 4.598 4.340 0.003 0.000 0.300 174 Q C 1.296 177.284 176.000 -0.020 0.000 1.070 174 Q CA 1.262 57.055 55.803 -0.016 0.000 0.957 174 Q CB 0.072 28.803 28.738 -0.013 0.000 1.131 174 Q HN 1.163 nan 8.270 nan 0.000 0.377 175 G N 2.222 111.012 108.800 -0.018 0.000 2.490 175 G HA2 -0.306 3.655 3.960 0.003 0.000 0.214 175 G HA3 -0.306 3.655 3.960 0.003 0.000 0.214 175 G C 0.200 175.084 174.900 -0.026 0.000 1.151 175 G CA -0.163 44.925 45.100 -0.019 0.000 0.684 175 G HN 0.762 nan 8.290 nan 0.000 0.518 176 C N 3.084 122.362 119.300 -0.037 0.000 2.641 176 C HA 0.469 4.930 4.460 0.003 0.000 0.412 176 C C 1.338 176.303 174.990 -0.042 0.000 1.312 176 C CA -0.062 58.923 59.018 -0.054 0.000 1.838 176 C CB -0.249 27.448 27.740 -0.072 0.000 2.682 176 C HN 0.536 nan 8.230 nan 0.000 0.627 177 R N 1.377 121.845 120.500 -0.052 0.000 2.357 177 R HA 0.566 4.908 4.340 0.003 0.000 0.296 177 R C -1.004 175.283 176.300 -0.021 0.000 1.052 177 R CA -0.324 55.762 56.100 -0.023 0.000 0.988 177 R CB 0.787 31.080 30.300 -0.011 0.000 1.025 177 R HN 0.527 nan 8.270 nan 0.000 0.469 178 V N 2.437 122.369 119.914 0.029 0.000 2.531 178 V HA 0.330 4.451 4.120 0.003 0.000 0.301 178 V C -0.336 175.850 176.094 0.154 0.000 1.034 178 V CA -0.680 61.666 62.300 0.078 0.000 0.865 178 V CB 2.151 34.003 31.823 0.049 0.000 0.995 178 V HN 0.785 nan 8.190 nan 0.000 0.424 179 T N 6.755 121.457 114.554 0.246 0.000 2.840 179 T HA 0.478 4.829 4.350 0.003 0.000 0.287 179 T C -2.836 172.035 174.700 0.285 0.000 0.991 179 T CA -1.371 60.880 62.100 0.251 0.000 0.964 179 T CB 2.032 71.058 68.868 0.263 0.000 0.954 179 T HN 0.379 nan 8.240 nan 0.000 0.438 180 P HA 0.291 nan 4.420 nan 0.000 0.271 180 P C 0.198 177.461 177.300 -0.062 0.000 1.216 180 P CA -0.291 62.825 63.100 0.027 0.000 0.771 180 P CB 0.806 32.529 31.700 0.039 0.000 0.864 181 L N 1.291 122.407 121.223 -0.178 0.000 2.515 181 L HA 0.391 4.732 4.340 0.003 0.000 0.223 181 L C 1.223 177.943 176.870 -0.249 0.000 1.079 181 L CA 0.655 55.388 54.840 -0.178 0.000 0.857 181 L CB -0.281 41.690 42.059 -0.146 0.000 1.050 181 L HN 0.701 nan 8.230 nan 0.000 0.476 182 G N -0.372 108.274 108.800 -0.257 0.000 2.353 182 G HA2 -0.017 3.945 3.960 0.003 0.000 0.615 182 G HA3 -0.017 3.945 3.960 0.003 0.000 0.615 182 G C -1.496 173.275 174.900 -0.215 0.000 1.280 182 G CA -0.823 44.142 45.100 -0.224 0.000 1.000 182 G HN -0.255 nan 8.290 nan 0.000 0.516 183 V N 0.479 120.296 119.914 -0.162 0.000 2.435 183 V HA 0.627 4.749 4.120 0.003 0.000 0.290 183 V C 0.008 176.042 176.094 -0.100 0.000 1.030 183 V CA -0.677 61.560 62.300 -0.104 0.000 0.881 183 V CB 1.447 33.231 31.823 -0.064 0.000 0.983 183 V HN 0.915 nan 8.190 nan 0.000 0.445 184 L N 6.450 127.644 121.223 -0.048 0.000 2.261 184 L HA 0.495 4.837 4.340 0.003 0.000 0.289 184 L C 0.155 177.004 176.870 -0.035 0.000 1.059 184 L CA 0.162 54.962 54.840 -0.066 0.000 0.816 184 L CB 0.662 42.714 42.059 -0.012 0.000 1.191 184 L HN 0.697 nan 8.230 nan 0.000 0.431 185 R N 3.959 124.394 120.500 -0.108 0.000 2.312 185 R HA 0.444 4.785 4.340 0.003 0.000 0.311 185 R C -1.536 174.661 176.300 -0.171 0.000 1.004 185 R CA -0.354 55.703 56.100 -0.072 0.000 0.902 185 R CB 0.710 30.955 30.300 -0.091 0.000 1.073 185 R HN 0.555 nan 8.270 nan 0.000 0.457 186 Y N 2.086 122.288 120.300 -0.164 0.000 2.509 186 Y HA 0.413 4.966 4.550 0.005 0.000 0.341 186 Y C 0.056 175.775 175.900 -0.302 0.000 1.038 186 Y CA -0.640 57.381 58.100 -0.131 0.000 1.089 186 Y CB 1.829 40.259 38.460 -0.050 0.000 1.241 186 Y HN 0.482 nan 8.280 nan 0.000 0.468 187 H N 0.639 119.807 119.070 0.164 0.000 2.538 187 H HA 0.611 5.169 4.556 0.004 0.000 0.353 187 H C -0.861 174.448 175.328 -0.032 0.000 1.109 187 H CA -1.016 55.072 56.048 0.067 0.000 1.192 187 H CB 2.016 31.808 29.762 0.048 0.000 1.555 187 H HN 0.792 nan 8.280 nan 0.000 0.518 188 A N 2.944 125.675 122.820 -0.148 0.000 2.350 188 A HA 0.418 4.739 4.320 0.003 0.000 0.293 188 A C 0.415 177.878 177.584 -0.201 0.000 1.231 188 A CA -0.214 51.576 52.037 -0.413 0.000 0.883 188 A CB -0.394 17.682 19.000 -1.541 0.000 1.133 188 A HN 0.710 nan 8.150 nan 0.000 0.533 189 T N -0.587 113.939 114.554 -0.047 0.000 2.906 189 T HA 0.872 5.223 4.350 0.003 0.000 0.295 189 T C -0.427 174.267 174.700 -0.011 0.000 1.061 189 T CA -0.076 62.018 62.100 -0.010 0.000 1.000 189 T CB 1.866 70.753 68.868 0.032 0.000 1.103 189 T HN 1.843 nan 8.240 nan 0.000 0.486 190 A N 1.382 124.201 122.820 -0.000 0.000 2.588 190 A HA 0.904 5.226 4.320 0.003 0.000 0.290 190 A C 0.054 177.669 177.584 0.052 0.000 1.136 190 A CA -0.567 51.448 52.037 -0.037 0.000 0.681 190 A CB 1.011 20.000 19.000 -0.020 0.000 1.282 190 A HN 1.673 nan 8.150 nan 0.000 0.421 191 S N 0.017 115.770 115.700 0.088 0.000 2.614 191 S HA 0.478 4.949 4.470 0.003 0.000 0.265 191 S C -1.949 172.755 174.600 0.174 0.000 1.303 191 S CA -0.585 57.681 58.200 0.111 0.000 1.000 191 S CB 0.728 63.987 63.200 0.099 0.000 0.935 191 S HN 0.335 nan 8.310 nan 0.000 0.551 192 P HA -0.101 nan 4.420 nan 0.000 0.216 192 P C 0.940 178.314 177.300 0.124 0.000 1.150 192 P CA 1.524 64.693 63.100 0.115 0.000 0.837 192 P CB -0.075 31.669 31.700 0.073 0.000 0.786 193 D N -1.878 118.592 120.400 0.116 0.000 2.117 193 D HA -0.133 4.509 4.640 0.003 0.000 0.198 193 D C 0.808 177.177 176.300 0.116 0.000 0.982 193 D CA 0.297 54.348 54.000 0.086 0.000 0.828 193 D CB -0.505 40.336 40.800 0.068 0.000 0.967 193 D HN -0.041 nan 8.370 nan 0.000 0.464 197 R N -0.558 119.777 120.500 -0.275 0.000 2.093 197 R HA 0.102 4.443 4.340 0.003 0.000 0.224 197 R C 1.451 177.336 176.300 -0.691 0.000 1.101 197 R CA 1.697 57.485 56.100 -0.520 0.000 0.979 197 R CB -0.195 29.657 30.300 -0.747 0.000 0.877 197 R HN 0.757 nan 8.270 nan 0.000 0.441 198 H N -2.692 116.073 119.070 -0.508 0.000 2.855 198 H HA 0.171 4.728 4.556 0.002 0.000 0.259 198 H C -0.185 174.702 175.328 -0.735 0.000 0.972 198 H CA 0.195 55.795 56.048 -0.747 0.000 1.213 198 H CB 0.749 29.744 29.762 -1.280 0.000 1.451 198 H HN -0.006 nan 8.280 nan 0.000 0.484 199 F N -0.143 119.811 119.950 0.007 0.000 2.818 199 F HA 0.452 4.980 4.527 0.002 0.000 0.369 199 F C 1.308 177.106 175.800 -0.004 0.000 1.327 199 F CA -0.403 57.606 58.000 0.015 0.000 1.211 199 F CB 0.177 39.198 39.000 0.036 0.000 1.036 199 F HN 0.123 nan 8.300 nan 0.000 0.510 200 A N 0.276 123.143 122.820 0.079 0.000 1.908 200 A HA -0.199 4.122 4.320 0.003 0.000 0.218 200 A C 1.581 179.199 177.584 0.058 0.000 1.181 200 A CA 2.270 54.332 52.037 0.041 0.000 0.627 200 A CB -0.498 18.493 19.000 -0.015 0.000 0.818 200 A HN 0.408 nan 8.150 nan 0.000 0.445 201 D N -2.247 118.193 120.400 0.067 0.000 2.615 201 D HA 0.439 5.080 4.640 0.003 0.000 0.236 201 D C 0.572 176.915 176.300 0.072 0.000 1.233 201 D CA 0.414 54.448 54.000 0.056 0.000 0.829 201 D CB -0.501 40.320 40.800 0.036 0.000 1.024 201 D HN 0.926 nan 8.370 nan 0.000 0.490 202 G N -1.036 107.827 108.800 0.106 0.000 2.555 202 G HA2 -0.061 3.901 3.960 0.003 0.000 0.686 202 G HA3 -0.061 3.901 3.960 0.003 0.000 0.686 202 G C -0.868 174.082 174.900 0.082 0.000 1.275 202 G CA -0.585 44.556 45.100 0.068 0.000 0.871 202 G HN 0.345 nan 8.290 nan 0.000 0.603 203 V N 2.303 122.148 119.914 -0.114 0.000 2.313 203 V HA 0.534 4.656 4.120 0.003 0.000 0.252 203 V C 1.153 177.175 176.094 -0.119 0.000 1.112 203 V CA 0.729 62.835 62.300 -0.323 0.000 0.984 203 V CB -0.231 31.246 31.823 -0.578 0.000 1.157 203 V HN 1.293 nan 8.190 nan 0.000 0.493 204 T N 2.578 117.145 114.554 0.022 0.000 2.942 204 T HA 0.522 4.874 4.350 0.003 0.000 0.289 204 T C -2.036 172.701 174.700 0.062 0.000 1.044 204 T CA -2.231 59.886 62.100 0.028 0.000 1.023 204 T CB 2.401 71.301 68.868 0.054 0.000 1.123 204 T HN 0.203 nan 8.240 nan 0.000 0.512 205 P HA -0.044 nan 4.420 nan 0.000 0.215 205 P C 1.660 179.019 177.300 0.098 0.000 1.153 205 P CA 1.622 64.761 63.100 0.064 0.000 0.853 205 P CB -0.267 31.456 31.700 0.038 0.000 0.788 206 A N -0.045 122.826 122.820 0.084 0.000 1.877 206 A HA -0.134 4.187 4.320 0.003 0.000 0.216 206 A C 2.326 179.979 177.584 0.115 0.000 1.186 206 A CA 2.190 54.278 52.037 0.085 0.000 0.620 206 A CB -1.613 17.424 19.000 0.062 0.000 0.822 206 A HN 0.196 nan 8.150 nan 0.000 0.443 207 A N -0.464 122.449 122.820 0.156 0.000 1.902 207 A HA -0.003 4.319 4.320 0.003 0.000 0.217 207 A C 2.114 179.861 177.584 0.271 0.000 1.181 207 A CA 1.437 53.598 52.037 0.207 0.000 0.623 207 A CB -0.571 18.650 19.000 0.368 0.000 0.818 207 A HN 0.462 nan 8.150 nan 0.000 0.443 208 L N -0.814 120.610 121.223 0.335 0.000 2.275 208 L HA -0.116 4.225 4.340 0.003 0.000 0.215 208 L C 2.797 179.858 176.870 0.320 0.000 1.119 208 L CA 0.704 55.765 54.840 0.369 0.000 0.790 208 L CB -0.285 41.941 42.059 0.277 0.000 0.919 208 L HN 0.431 nan 8.230 nan 0.000 0.443 209 A N -0.215 122.736 122.820 0.219 0.000 2.168 209 A HA -0.066 4.256 4.320 0.003 0.000 0.215 209 A C 2.231 179.898 177.584 0.138 0.000 1.152 209 A CA 0.938 53.080 52.037 0.175 0.000 0.716 209 A CB -0.212 18.860 19.000 0.120 0.000 0.794 209 A HN 0.390 nan 8.150 nan 0.000 0.465 210 R N -1.358 119.216 120.500 0.124 0.000 2.394 210 R HA 0.334 4.676 4.340 0.003 0.000 0.220 210 R C 0.560 176.880 176.300 0.035 0.000 0.887 210 R CA 0.486 56.627 56.100 0.069 0.000 1.034 210 R CB 0.336 30.662 30.300 0.044 0.000 1.179 210 R HN 0.330 nan 8.270 nan 0.000 0.561 211 A N 3.001 125.843 122.820 0.037 0.000 2.363 211 A HA 0.391 4.713 4.320 0.003 0.000 0.270 211 A C -2.351 175.295 177.584 0.102 0.000 1.121 211 A CA -1.464 50.495 52.037 -0.131 0.000 0.800 211 A CB 0.089 18.957 19.000 -0.221 0.000 1.052 211 A HN -0.127 nan 8.150 nan 0.000 0.493 212 P HA 0.224 nan 4.420 nan 0.000 0.270 212 P C 0.504 177.816 177.300 0.019 0.000 1.242 212 P CA 0.518 63.604 63.100 -0.024 0.000 0.768 212 P CB 0.916 32.574 31.700 -0.069 0.000 0.820 213 G N 3.268 111.979 108.800 -0.148 0.000 2.547 213 G HA2 0.565 4.527 3.960 0.003 0.000 0.291 213 G HA3 0.565 4.527 3.960 0.003 0.000 0.291 213 G C -1.019 173.543 174.900 -0.563 0.000 1.211 213 G CA -0.654 44.031 45.100 -0.691 0.000 0.950 213 G HN 0.383 nan 8.290 nan 0.000 0.504 214 L N 0.044 120.797 121.223 -0.783 0.000 2.341 214 L HA 0.520 4.862 4.340 0.003 0.000 0.278 214 L C -0.343 176.287 176.870 -0.400 0.000 1.005 214 L CA -0.588 53.825 54.840 -0.712 0.000 0.818 214 L CB 2.447 43.733 42.059 -1.289 0.000 1.259 214 L HN 0.386 nan 8.230 nan 0.000 0.418 215 T N 1.316 115.759 114.554 -0.185 0.000 2.881 215 T HA 0.269 4.621 4.350 0.003 0.000 0.290 215 T C 0.283 175.228 174.700 0.408 0.000 1.000 215 T CA -0.371 61.783 62.100 0.091 0.000 0.978 215 T CB 2.000 70.633 68.868 -0.391 0.000 0.997 215 T HN 0.391 nan 8.240 nan 0.000 0.443 216 F N 2.994 123.151 119.950 0.345 0.000 2.098 216 F HA 0.079 4.607 4.527 0.001 0.000 0.294 216 F C 1.030 177.011 175.800 0.302 0.000 1.107 216 F CA 1.373 59.531 58.000 0.264 0.000 1.234 216 F CB 0.256 39.223 39.000 -0.055 0.000 1.002 216 F HN 0.784 nan 8.300 nan 0.000 0.472 217 N N -2.430 116.639 118.700 0.614 0.000 3.378 217 N HA 0.085 4.827 4.740 0.003 0.000 0.294 217 N C -0.286 175.514 175.510 0.483 0.000 1.544 217 N CA -0.524 52.828 53.050 0.503 0.000 0.872 217 N CB 0.144 38.846 38.487 0.359 0.000 1.670 217 N HN 0.031 nan 8.380 nan 0.000 0.551 218 Q N -0.608 119.342 119.800 0.250 0.000 2.436 218 Q HA 0.128 4.470 4.340 0.003 0.000 0.209 218 Q C 0.360 176.459 176.000 0.164 0.000 0.965 218 Q CA 0.899 56.824 55.803 0.204 0.000 0.910 218 Q CB -0.041 28.697 28.738 0.000 0.000 0.980 218 Q HN 0.460 nan 8.270 nan 0.000 0.491 219 K N 0.573 121.047 120.400 0.124 0.000 2.404 219 K HA 0.006 4.328 4.320 0.003 0.000 0.194 219 K C -0.127 176.504 176.600 0.053 0.000 1.023 219 K CA -0.043 56.278 56.287 0.056 0.000 1.094 219 K CB 0.393 32.884 32.500 -0.014 0.000 0.841 219 K HN 0.020 nan 8.250 nan 0.000 0.523 220 D N 1.477 121.948 120.400 0.117 0.000 2.352 220 D HA 0.028 4.670 4.640 0.003 0.000 0.245 220 D C 0.551 176.904 176.300 0.088 0.000 1.224 220 D CA -0.034 54.011 54.000 0.075 0.000 0.879 220 D CB 0.711 41.605 40.800 0.157 0.000 1.057 220 D HN -0.129 nan 8.370 nan 0.000 0.491 221 R N 3.661 124.182 120.500 0.035 0.000 2.362 221 R HA 0.164 4.505 4.340 0.003 0.000 0.227 221 R C 1.594 177.924 176.300 0.049 0.000 0.905 221 R CA -0.130 56.005 56.100 0.059 0.000 1.067 221 R CB -0.252 30.069 30.300 0.035 0.000 1.078 221 R HN 0.534 nan 8.270 nan 0.000 0.516 222 L N 0.422 121.639 121.223 -0.010 0.000 2.056 222 L HA -0.179 4.163 4.340 0.003 0.000 0.207 222 L C 1.905 178.824 176.870 0.083 0.000 1.078 222 L CA 1.435 56.249 54.840 -0.044 0.000 0.749 222 L CB -0.344 41.578 42.059 -0.228 0.000 0.901 222 L HN 0.074 nan 8.230 nan 0.000 0.433 223 Q N 0.084 119.929 119.800 0.076 0.000 2.079 223 Q HA -0.090 4.251 4.340 0.003 0.000 0.200 223 Q C 2.415 178.571 176.000 0.261 0.000 0.974 223 Q CA 1.781 57.639 55.803 0.093 0.000 0.840 223 Q CB -0.508 27.996 28.738 -0.391 0.000 0.898 223 Q HN 0.477 nan 8.270 nan 0.000 0.430 224 A N -0.207 122.765 122.820 0.253 0.000 1.902 224 A HA -0.223 4.099 4.320 0.003 0.000 0.217 224 A C 2.264 179.962 177.584 0.191 0.000 1.181 224 A CA 1.901 54.102 52.037 0.274 0.000 0.623 224 A CB -1.020 18.129 19.000 0.248 0.000 0.818 224 A HN 0.351 nan 8.150 nan 0.000 0.443 225 S N -1.909 113.884 115.700 0.155 0.000 2.356 225 S HA -0.215 4.257 4.470 0.003 0.000 0.223 225 S C 1.680 176.350 174.600 0.116 0.000 1.032 225 S CA 1.678 59.940 58.200 0.103 0.000 1.005 225 S CB -0.514 62.729 63.200 0.071 0.000 0.867 225 S HN 0.739 nan 8.310 nan 0.000 0.449 226 W N 1.849 123.168 121.300 0.031 0.000 2.335 226 W HA -0.096 4.567 4.660 0.005 0.000 0.311 226 W C 1.758 178.285 176.519 0.013 0.000 1.213 226 W CA 1.665 59.028 57.345 0.030 0.000 1.274 226 W CB -0.530 28.976 29.460 0.077 0.000 1.148 226 W HN 0.310 nan 8.180 nan 0.000 0.498 227 I N 0.345 120.980 120.570 0.108 0.000 2.163 227 I HA -0.354 3.817 4.170 0.003 0.000 0.243 227 I C 2.775 178.759 176.117 -0.221 0.000 1.085 227 I CA 1.939 63.157 61.300 -0.136 0.000 1.347 227 I CB -0.786 37.297 38.000 0.139 0.000 1.044 227 I HN -0.009 nan 8.210 nan 0.000 0.408 228 R N 0.399 120.846 120.500 -0.088 0.000 2.091 228 R HA -0.168 4.173 4.340 0.003 0.000 0.238 228 R C 2.261 178.470 176.300 -0.152 0.000 1.136 228 R CA 2.122 58.173 56.100 -0.082 0.000 0.959 228 R CB -0.266 30.021 30.300 -0.020 0.000 0.856 228 R HN 0.287 nan 8.270 nan 0.000 0.437 229 T N 0.246 114.679 114.554 -0.201 0.000 2.777 229 T HA -0.042 4.310 4.350 0.003 0.000 0.266 229 T C 1.723 176.222 174.700 -0.334 0.000 1.040 229 T CA 1.290 63.254 62.100 -0.228 0.000 1.141 229 T CB -0.150 68.599 68.868 -0.199 0.000 0.868 229 T HN 0.446 nan 8.240 nan 0.000 0.444 230 A N 0.571 123.036 122.820 -0.592 0.000 1.929 230 A HA 0.219 4.540 4.320 0.003 0.000 0.216 230 A C 2.023 179.349 177.584 -0.430 0.000 1.176 230 A CA 0.957 52.592 52.037 -0.671 0.000 0.628 230 A CB -0.368 17.790 19.000 -1.405 0.000 0.816 230 A HN 0.469 nan 8.150 nan 0.000 0.444 231 L N -1.903 119.097 121.223 -0.371 0.000 2.731 231 L HA 0.287 4.628 4.340 0.003 0.000 0.240 231 L C 1.519 178.301 176.870 -0.146 0.000 1.120 231 L CA 0.478 55.181 54.840 -0.227 0.000 0.913 231 L CB 0.371 42.311 42.059 -0.199 0.000 1.213 231 L HN 0.538 nan 8.230 nan 0.000 0.515 232 G N 1.303 110.016 108.800 -0.144 0.000 2.155 232 G HA2 -0.274 3.688 3.960 0.003 0.000 0.257 232 G HA3 -0.274 3.688 3.960 0.003 0.000 0.257 232 G C 0.080 174.943 174.900 -0.062 0.000 0.983 232 G CA 0.733 45.777 45.100 -0.092 0.000 0.676 232 G HN 0.560 nan 8.290 nan 0.000 0.528 233 E N -0.799 119.366 120.200 -0.058 0.000 2.430 233 E HA 0.524 4.876 4.350 0.003 0.000 0.279 233 E C -1.875 174.722 176.600 -0.005 0.000 1.003 233 E CA -1.214 55.172 56.400 -0.024 0.000 0.801 233 E CB 1.024 30.716 29.700 -0.014 0.000 1.313 233 E HN -0.043 nan 8.360 nan 0.000 0.459 234 D N 1.036 121.451 120.400 0.024 0.000 2.264 234 D HA 0.351 4.993 4.640 0.003 0.000 0.250 234 D C -0.707 175.643 176.300 0.083 0.000 1.113 234 D CA -0.170 53.866 54.000 0.060 0.000 0.871 234 D CB 1.951 42.789 40.800 0.064 0.000 1.167 234 D HN 0.197 nan 8.370 nan 0.000 0.447 235 V N 2.022 122.017 119.914 0.134 0.000 2.487 235 V HA 0.170 4.292 4.120 0.003 0.000 0.298 235 V C 0.350 176.589 176.094 0.242 0.000 1.028 235 V CA -0.846 61.552 62.300 0.165 0.000 0.860 235 V CB 1.937 33.864 31.823 0.172 0.000 0.991 235 V HN 0.440 nan 8.190 nan 0.000 0.427 236 S N 4.361 120.166 115.700 0.176 0.000 2.533 236 S HA 0.390 4.862 4.470 0.003 0.000 0.282 236 S C -0.616 174.120 174.600 0.226 0.000 1.304 236 S CA -0.020 58.267 58.200 0.145 0.000 1.063 236 S CB -0.074 63.166 63.200 0.067 0.000 0.881 236 S HN 0.720 nan 8.310 nan 0.000 0.493 237 Y N 1.631 121.997 120.300 0.109 0.000 2.462 237 Y HA 0.750 5.302 4.550 0.003 0.000 0.346 237 Y C -2.942 172.971 175.900 0.022 0.000 0.976 237 Y CA -3.409 54.766 58.100 0.124 0.000 1.044 237 Y CB 0.358 38.971 38.460 0.254 0.000 1.230 237 Y HN 0.343 nan 8.280 nan 0.000 0.455 238 P HA 0.303 nan 4.420 nan 0.000 0.275 238 P C -0.723 176.472 177.300 -0.174 0.000 1.228 238 P CA -0.094 62.944 63.100 -0.105 0.000 0.786 238 P CB 1.924 33.596 31.700 -0.045 0.000 0.927 239 T N 0.651 114.988 114.554 -0.361 0.000 2.923 239 T HA 0.292 4.644 4.350 0.003 0.000 0.311 239 T C -0.769 173.574 174.700 -0.594 0.000 1.183 239 T CA -0.574 61.219 62.100 -0.511 0.000 1.020 239 T CB 0.648 69.068 68.868 -0.746 0.000 1.165 239 T HN 0.319 nan 8.240 nan 0.000 0.482 240 H N 1.398 120.246 119.070 -0.370 0.000 2.551 240 H HA 0.306 4.864 4.556 0.004 0.000 0.358 240 H C -0.783 174.284 175.328 -0.435 0.000 1.151 240 H CA -0.081 55.800 56.048 -0.278 0.000 1.374 240 H CB 0.652 30.298 29.762 -0.194 0.000 1.473 240 H HN 0.542 nan 8.280 nan 0.000 0.574 241 W N 2.187 123.528 121.300 0.069 0.000 2.417 241 W HA 0.363 5.025 4.660 0.003 0.000 0.315 241 W C -0.609 175.907 176.519 -0.006 0.000 1.045 241 W CA -0.627 56.737 57.345 0.032 0.000 1.221 241 W CB 0.967 30.439 29.460 0.020 0.000 1.309 241 W HN 0.222 nan 8.180 nan 0.000 0.453 242 L N 7.079 128.406 121.223 0.174 0.000 2.534 242 L HA 0.426 4.767 4.340 0.003 0.000 0.259 242 L C -2.497 174.275 176.870 -0.163 0.000 1.108 242 L CA -2.244 52.615 54.840 0.031 0.000 0.905 242 L CB 1.284 43.329 42.059 -0.023 0.000 1.138 242 L HN 0.111 nan 8.230 nan 0.000 0.475 243 P HA 0.208 nan 4.420 nan 0.000 0.220 243 P C -0.612 176.052 177.300 -1.061 0.000 1.806 243 P CA 0.214 62.625 63.100 -1.147 0.000 0.976 243 P CB 0.239 31.685 31.700 -0.424 0.000 1.952 244 S N 0.006 115.192 115.700 -0.857 0.000 2.626 244 S HA 0.311 4.783 4.470 0.003 0.000 0.275 244 S C 1.058 175.711 174.600 0.089 0.000 1.175 244 S CA -0.292 57.800 58.200 -0.181 0.000 0.982 244 S CB 0.853 64.020 63.200 -0.055 0.000 1.093 244 S HN 0.049 nan 8.310 nan 0.000 0.472 245 T N 3.128 117.828 114.554 0.243 0.000 2.708 245 T HA -0.121 4.230 4.350 0.003 0.000 0.266 245 T C 1.573 176.378 174.700 0.176 0.000 1.037 245 T CA 1.946 64.170 62.100 0.207 0.000 1.146 245 T CB -0.408 68.555 68.868 0.159 0.000 0.865 245 T HN 0.872 nan 8.240 nan 0.000 0.435 246 D N 1.191 121.670 120.400 0.132 0.000 2.144 246 D HA -0.042 4.600 4.640 0.003 0.000 0.200 246 D C 2.364 178.728 176.300 0.108 0.000 0.978 246 D CA 1.221 55.286 54.000 0.109 0.000 0.833 246 D CB -1.027 39.820 40.800 0.079 0.000 0.961 246 D HN 0.477 nan 8.370 nan 0.000 0.470 247 G N 0.214 109.075 108.800 0.101 0.000 2.418 247 G HA2 -0.267 3.695 3.960 0.003 0.000 0.217 247 G HA3 -0.267 3.695 3.960 0.003 0.000 0.217 247 G C 1.423 176.387 174.900 0.107 0.000 1.158 247 G CA 0.362 45.505 45.100 0.071 0.000 0.771 247 G HN 0.139 nan 8.290 nan 0.000 0.545 248 F N 0.843 120.778 119.950 -0.025 0.000 2.091 248 F HA -0.134 4.393 4.527 0.001 0.000 0.299 248 F C 2.929 178.712 175.800 -0.030 0.000 1.103 248 F CA 1.218 59.204 58.000 -0.023 0.000 1.228 248 F CB -0.481 38.545 39.000 0.044 0.000 0.984 248 F HN 0.002 nan 8.300 nan 0.000 0.477 249 V N -0.142 119.888 119.914 0.193 0.000 2.295 249 V HA -0.303 3.819 4.120 0.003 0.000 0.246 249 V C 2.301 178.390 176.094 -0.009 0.000 1.049 249 V CA 1.916 64.271 62.300 0.092 0.000 1.024 249 V CB -0.614 31.279 31.823 0.117 0.000 0.648 249 V HN 0.259 nan 8.190 nan 0.000 0.447 250 K N 0.281 120.680 120.400 -0.001 0.000 2.063 250 K HA -0.153 4.169 4.320 0.003 0.000 0.208 250 K C 2.300 178.851 176.600 -0.081 0.000 1.048 250 K CA 1.540 57.801 56.287 -0.043 0.000 0.928 250 K CB -0.422 32.066 32.500 -0.021 0.000 0.713 250 K HN 0.480 nan 8.250 nan 0.000 0.442 251 A N 1.083 123.839 122.820 -0.107 0.000 1.930 251 A HA -0.131 4.191 4.320 0.003 0.000 0.217 251 A C 2.219 179.694 177.584 -0.181 0.000 1.175 251 A CA 1.718 53.653 52.037 -0.170 0.000 0.627 251 A CB -0.405 18.440 19.000 -0.258 0.000 0.815 251 A HN 0.171 nan 8.150 nan 0.000 0.443 252 S N 0.019 115.610 115.700 -0.181 0.000 2.356 252 S HA -0.090 4.382 4.470 0.003 0.000 0.223 252 S C 1.814 176.338 174.600 -0.126 0.000 1.032 252 S CA 1.451 59.545 58.200 -0.177 0.000 1.005 252 S CB -0.462 62.664 63.200 -0.123 0.000 0.867 252 S HN 0.504 nan 8.310 nan 0.000 0.449 253 L N 1.052 122.197 121.223 -0.130 0.000 2.083 253 L HA -0.071 4.271 4.340 0.003 0.000 0.209 253 L C 2.483 179.310 176.870 -0.072 0.000 1.083 253 L CA 1.107 55.865 54.840 -0.137 0.000 0.752 253 L CB -0.500 41.431 42.059 -0.214 0.000 0.899 253 L HN 0.325 nan 8.230 nan 0.000 0.433 254 A N -0.296 122.485 122.820 -0.064 0.000 2.235 254 A HA 0.359 4.681 4.320 0.003 0.000 0.208 254 A C 1.268 178.860 177.584 0.012 0.000 1.172 254 A CA 0.692 52.710 52.037 -0.032 0.000 0.786 254 A CB -0.711 18.261 19.000 -0.048 0.000 0.804 254 A HN 0.476 nan 8.150 nan 0.000 0.479 258 W N 0.485 121.254 121.300 -0.885 0.000 2.578 258 W HA 0.843 5.504 4.660 0.001 0.000 0.346 258 W C -0.103 176.173 176.519 -0.405 0.000 1.075 258 W CA -0.896 56.086 57.345 -0.605 0.000 1.233 258 W CB 1.448 30.665 29.460 -0.404 0.000 1.358 258 W HN 1.410 nan 8.180 nan 0.000 0.574 259 G N 1.655 110.322 108.800 -0.222 0.000 2.506 259 G HA2 0.389 4.351 3.960 0.003 0.000 0.292 259 G HA3 0.389 4.351 3.960 0.003 0.000 0.292 259 G C -2.207 172.735 174.900 0.071 0.000 1.425 259 G CA -1.239 43.698 45.100 -0.271 0.000 0.788 259 G HN 0.436 nan 8.290 nan 0.000 0.490 260 L N 2.009 123.330 121.223 0.163 0.000 2.281 260 L HA 0.429 4.771 4.340 0.003 0.000 0.285 260 L C -0.496 176.580 176.870 0.342 0.000 1.074 260 L CA -0.342 54.598 54.840 0.167 0.000 0.817 260 L CB 0.696 42.772 42.059 0.028 0.000 1.168 260 L HN 0.448 nan 8.230 nan 0.000 0.434 261 N N 4.802 123.705 118.700 0.337 0.000 2.269 261 N HA 0.448 5.189 4.740 0.003 0.000 0.304 261 N C -2.574 173.020 175.510 0.139 0.000 1.072 261 N CA -1.490 51.732 53.050 0.287 0.000 0.802 261 N CB 2.394 41.015 38.487 0.224 0.000 1.348 261 N HN 0.213 nan 8.380 nan 0.000 0.484 262 P HA -0.049 nan 4.420 nan 0.000 0.265 262 P C 1.241 178.494 177.300 -0.077 0.000 1.193 262 P CA -0.104 62.762 63.100 -0.390 0.000 0.765 262 P CB 0.917 32.397 31.700 -0.366 0.000 0.823 263 V N 3.164 123.059 119.914 -0.032 0.000 2.469 263 V HA -0.318 3.803 4.120 0.003 0.000 0.251 263 V C 1.818 177.941 176.094 0.048 0.000 1.064 263 V CA 2.150 64.522 62.300 0.121 0.000 1.066 263 V CB -0.871 31.052 31.823 0.167 0.000 0.667 263 V HN 0.476 nan 8.190 nan 0.000 0.461 264 Q N -0.129 119.673 119.800 0.005 0.000 2.226 264 Q HA -0.048 4.293 4.340 0.003 0.000 0.204 264 Q C 1.899 177.912 176.000 0.021 0.000 0.975 264 Q CA 1.759 57.569 55.803 0.012 0.000 0.866 264 Q CB -0.273 28.479 28.738 0.023 0.000 0.915 264 Q HN 0.626 nan 8.270 nan 0.000 0.440 265 L N -0.659 120.587 121.223 0.039 0.000 2.529 265 L HA 0.091 4.433 4.340 0.003 0.000 0.223 265 L C 1.267 178.208 176.870 0.117 0.000 1.113 265 L CA 0.227 55.110 54.840 0.071 0.000 0.861 265 L CB 0.297 42.411 42.059 0.091 0.000 1.012 265 L HN 0.168 nan 8.230 nan 0.000 0.461 266 V N -5.905 114.070 119.914 0.102 0.000 3.432 266 V HA 0.392 4.514 4.120 0.003 0.000 0.298 266 V C 2.068 178.192 176.094 0.049 0.000 1.464 266 V CA 0.496 62.883 62.300 0.144 0.000 1.046 266 V CB 0.224 32.139 31.823 0.152 0.000 0.887 266 V HN 0.084 nan 8.190 nan 0.000 0.441 267 A N 1.410 124.228 122.820 -0.003 0.000 1.883 267 A HA -0.198 4.124 4.320 0.003 0.000 0.217 267 A C 2.068 179.615 177.584 -0.062 0.000 1.186 267 A CA 2.370 54.384 52.037 -0.038 0.000 0.624 267 A CB -0.540 18.442 19.000 -0.030 0.000 0.822 267 A HN 0.646 nan 8.150 nan 0.000 0.444 268 E N -1.243 118.884 120.200 -0.120 0.000 2.106 268 E HA -0.165 4.186 4.350 0.003 0.000 0.192 268 E C 1.987 178.509 176.600 -0.130 0.000 0.984 268 E CA 1.032 57.340 56.400 -0.153 0.000 0.806 268 E CB -0.255 29.308 29.700 -0.229 0.000 0.750 268 E HN 0.694 nan 8.360 nan 0.000 0.458 269 H N 0.514 119.583 119.070 -0.001 0.000 2.353 269 H HA -0.087 4.473 4.556 0.006 0.000 0.300 269 H C 2.309 177.633 175.328 -0.007 0.000 1.090 269 H CA 0.948 56.996 56.048 0.002 0.000 1.327 269 H CB -0.249 29.518 29.762 0.009 0.000 1.383 269 H HN 0.163 nan 8.280 nan 0.000 0.508 270 L N 0.113 121.389 121.223 0.088 0.000 2.017 270 L HA -0.147 4.195 4.340 0.003 0.000 0.208 270 L C 2.876 179.750 176.870 0.006 0.000 1.073 270 L CA 1.041 55.893 54.840 0.021 0.000 0.745 270 L CB -0.508 41.523 42.059 -0.046 0.000 0.894 270 L HN 0.209 nan 8.230 nan 0.000 0.432 271 A N -0.168 122.648 122.820 -0.007 0.000 1.933 271 A HA -0.135 4.186 4.320 0.003 0.000 0.218 271 A C 2.383 179.971 177.584 0.006 0.000 1.175 271 A CA 1.735 53.766 52.037 -0.010 0.000 0.628 271 A CB -0.600 18.387 19.000 -0.022 0.000 0.814 271 A HN 0.416 nan 8.150 nan 0.000 0.444 272 A N -2.187 120.646 122.820 0.022 0.000 2.169 272 A HA 0.402 4.724 4.320 0.003 0.000 0.212 272 A C 1.888 179.498 177.584 0.043 0.000 1.153 272 A CA 1.277 53.335 52.037 0.034 0.000 0.756 272 A CB -0.754 18.277 19.000 0.053 0.000 0.813 272 A HN 1.886 nan 8.150 nan 0.000 0.471 273 G N -0.791 108.036 108.800 0.046 0.000 2.157 273 G HA2 -0.290 3.672 3.960 0.003 0.000 0.248 273 G HA3 -0.290 3.672 3.960 0.003 0.000 0.248 273 G C 0.983 175.914 174.900 0.052 0.000 0.979 273 G CA 0.595 45.721 45.100 0.043 0.000 0.650 273 G HN 0.526 nan 8.290 nan 0.000 0.529 274 R N -0.874 119.670 120.500 0.073 0.000 2.153 274 R HA 0.319 4.661 4.340 0.003 0.000 0.218 274 R C 1.080 177.395 176.300 0.026 0.000 1.072 274 R CA 0.770 56.903 56.100 0.054 0.000 0.990 274 R CB 0.062 30.410 30.300 0.081 0.000 0.889 274 R HN 0.451 nan 8.270 nan 0.000 0.452 275 L N -0.116 121.138 121.223 0.052 0.000 2.333 275 L HA 0.523 4.865 4.340 0.003 0.000 0.263 275 L C -0.816 176.079 176.870 0.042 0.000 1.014 275 L CA -1.189 53.674 54.840 0.038 0.000 0.820 275 L CB 2.492 44.574 42.059 0.039 0.000 1.352 275 L HN -0.268 nan 8.230 nan 0.000 0.421 276 V N -0.022 119.916 119.914 0.039 0.000 2.789 276 V HA 0.314 4.436 4.120 0.003 0.000 0.311 276 V C -0.493 175.611 176.094 0.017 0.000 1.073 276 V CA -0.844 61.477 62.300 0.034 0.000 0.921 276 V CB 2.110 33.969 31.823 0.061 0.000 1.009 276 V HN 0.664 nan 8.190 nan 0.000 0.426 277 E N 2.181 122.382 120.200 0.003 0.000 2.316 277 E HA 0.317 4.668 4.350 0.003 0.000 0.275 277 E C -0.576 176.015 176.600 -0.014 0.000 1.029 277 E CA -0.543 55.857 56.400 -0.001 0.000 0.871 277 E CB 1.250 30.968 29.700 0.029 0.000 1.022 277 E HN 0.340 nan 8.360 nan 0.000 0.418 281 G N 0.867 109.749 108.800 0.136 0.000 2.149 281 G HA2 -0.083 3.879 3.960 0.003 0.000 0.235 281 G HA3 -0.083 3.879 3.960 0.003 0.000 0.235 281 G C 0.219 175.199 174.900 0.133 0.000 1.018 281 G CA 0.352 45.525 45.100 0.122 0.000 0.728 281 G HN 1.240 nan 8.290 nan 0.000 0.508 282 T N -1.117 113.566 114.554 0.215 0.000 3.516 282 T HA 0.605 4.957 4.350 0.003 0.000 0.245 282 T C -1.842 173.043 174.700 0.309 0.000 1.077 282 T CA -1.023 61.215 62.100 0.230 0.000 1.222 282 T CB 2.208 71.237 68.868 0.269 0.000 1.045 282 T HN 0.296 nan 8.240 nan 0.000 0.585 283 P HA 0.376 nan 4.420 nan 0.000 0.272 283 P C -0.677 176.679 177.300 0.093 0.000 1.230 283 P CA -0.694 62.416 63.100 0.016 0.000 0.788 283 P CB 1.024 32.640 31.700 -0.139 0.000 0.949 284 L N 2.254 123.530 121.223 0.089 0.000 2.319 284 L HA 0.459 4.800 4.340 0.003 0.000 0.281 284 L C -0.974 175.965 176.870 0.114 0.000 1.005 284 L CA -0.210 54.697 54.840 0.113 0.000 0.828 284 L CB 0.902 43.037 42.059 0.127 0.000 1.227 284 L HN 0.130 nan 8.230 nan 0.000 0.415 285 D N 6.120 126.568 120.400 0.079 0.000 2.256 285 D HA 0.456 5.098 4.640 0.003 0.000 0.240 285 D C -0.518 175.833 176.300 0.085 0.000 1.062 285 D CA 0.038 54.087 54.000 0.083 0.000 0.832 285 D CB 2.137 42.957 40.800 0.034 0.000 1.135 285 D HN 0.274 nan 8.370 nan 0.000 0.484 286 I N 3.792 124.439 120.570 0.128 0.000 2.390 286 I HA 0.253 4.425 4.170 0.003 0.000 0.283 286 I C -2.397 173.757 176.117 0.063 0.000 1.016 286 I CA -2.500 58.865 61.300 0.108 0.000 1.151 286 I CB 1.306 39.407 38.000 0.168 0.000 1.293 286 I HN -0.103 nan 8.210 nan 0.000 0.458 287 P HA 0.320 nan 4.420 nan 0.000 0.271 287 P C -0.558 176.660 177.300 -0.137 0.000 1.216 287 P CA -0.083 62.964 63.100 -0.089 0.000 0.776 287 P CB 0.853 32.523 31.700 -0.050 0.000 0.881 288 L N 3.163 124.201 121.223 -0.308 0.000 2.333 288 L HA 0.556 4.897 4.340 0.003 0.000 0.269 288 L C -0.568 175.991 176.870 -0.518 0.000 1.010 288 L CA -0.845 53.884 54.840 -0.184 0.000 0.818 288 L CB 1.300 43.390 42.059 0.050 0.000 1.306 288 L HN 0.368 nan 8.230 nan 0.000 0.430 289 Y N -0.514 119.901 120.300 0.192 0.000 2.512 289 Y HA 0.317 4.870 4.550 0.004 0.000 0.348 289 Y C -0.898 175.205 175.900 0.339 0.000 0.990 289 Y CA -0.684 57.542 58.100 0.211 0.000 1.033 289 Y CB 2.264 40.810 38.460 0.143 0.000 1.259 289 Y HN 0.500 nan 8.280 nan 0.000 0.461 290 W N 5.040 126.486 121.300 0.243 0.000 2.329 290 W HA 0.465 5.128 4.660 0.005 0.000 0.312 290 W C -1.608 175.005 176.519 0.156 0.000 1.054 290 W CA -0.629 56.831 57.345 0.191 0.000 1.245 290 W CB 1.335 30.888 29.460 0.155 0.000 1.255 290 W HN 0.568 nan 8.180 nan 0.000 0.436 291 Q N 4.642 124.282 119.800 -0.266 0.000 2.322 291 Q HA 0.465 4.807 4.340 0.003 0.000 0.265 291 Q C -1.025 174.623 176.000 -0.588 0.000 0.985 291 Q CA -0.710 54.918 55.803 -0.292 0.000 0.849 291 Q CB 3.052 31.714 28.738 -0.127 0.000 1.274 291 Q HN 0.269 nan 8.270 nan 0.000 0.449 292 V N 2.409 122.058 119.914 -0.441 0.000 2.638 292 V HA 0.212 4.334 4.120 0.003 0.000 0.306 292 V C 0.017 175.988 176.094 -0.204 0.000 1.052 292 V CA -1.134 60.920 62.300 -0.409 0.000 0.885 292 V CB 1.966 33.568 31.823 -0.368 0.000 0.999 292 V HN 0.743 nan 8.190 nan 0.000 0.424 293 N N 3.832 122.435 118.700 -0.162 0.000 2.359 293 N HA -0.021 4.721 4.740 0.003 0.000 0.261 293 N C 1.432 176.901 175.510 -0.068 0.000 1.267 293 N CA 0.208 53.202 53.050 -0.092 0.000 0.864 293 N CB 0.850 39.294 38.487 -0.072 0.000 1.063 293 N HN 0.814 nan 8.380 nan 0.000 0.474 294 R N 3.757 124.229 120.500 -0.048 0.000 2.189 294 R HA -0.048 4.293 4.340 0.003 0.000 0.223 294 R C 1.525 177.815 176.300 -0.017 0.000 1.092 294 R CA 0.888 56.971 56.100 -0.029 0.000 0.989 294 R CB -0.234 30.055 30.300 -0.020 0.000 0.876 294 R HN 0.519 nan 8.270 nan 0.000 0.457 295 L N 0.430 121.643 121.223 -0.016 0.000 2.313 295 L HA 0.098 4.439 4.340 0.003 0.000 0.214 295 L C 2.314 179.183 176.870 -0.002 0.000 1.119 295 L CA 0.841 55.678 54.840 -0.005 0.000 0.809 295 L CB -0.162 41.895 42.059 -0.004 0.000 0.933 295 L HN 0.361 nan 8.230 nan 0.000 0.449 296 A N -0.606 122.205 122.820 -0.015 0.000 2.252 296 A HA 0.334 4.656 4.320 0.003 0.000 0.213 296 A C 2.397 179.972 177.584 -0.014 0.000 1.188 296 A CA 0.734 52.763 52.037 -0.014 0.000 0.863 296 A CB -0.113 18.866 19.000 -0.035 0.000 0.893 296 A HN 0.257 nan 8.150 nan 0.000 0.495 297 A N 0.530 123.342 122.820 -0.015 0.000 1.883 297 A HA -0.164 4.158 4.320 0.003 0.000 0.217 297 A C 1.894 179.491 177.584 0.021 0.000 1.186 297 A CA 1.732 53.767 52.037 -0.003 0.000 0.624 297 A CB -0.383 18.616 19.000 -0.002 0.000 0.822 297 A HN 0.405 nan 8.150 nan 0.000 0.444 298 E N -0.524 119.692 120.200 0.027 0.000 2.077 298 E HA -0.196 4.156 4.350 0.003 0.000 0.193 298 E C 2.148 178.781 176.600 0.056 0.000 0.989 298 E CA 1.241 57.666 56.400 0.042 0.000 0.800 298 E CB -0.400 29.324 29.700 0.040 0.000 0.746 298 E HN 0.692 nan 8.360 nan 0.000 0.452 299 R N 0.672 121.206 120.500 0.058 0.000 2.189 299 R HA -0.016 4.326 4.340 0.003 0.000 0.223 299 R C 1.626 177.973 176.300 0.078 0.000 1.092 299 R CA 0.569 56.724 56.100 0.092 0.000 0.989 299 R CB 0.031 30.393 30.300 0.103 0.000 0.876 299 R HN 0.122 nan 8.270 nan 0.000 0.457 300 L N 0.274 121.500 121.223 0.005 0.000 2.791 300 L HA 0.264 4.606 4.340 0.003 0.000 0.239 300 L C 1.796 178.634 176.870 -0.053 0.000 1.203 300 L CA -0.125 54.662 54.840 -0.088 0.000 1.002 300 L CB 0.424 42.407 42.059 -0.128 0.000 1.295 300 L HN 0.185 nan 8.230 nan 0.000 0.504 301 A N 0.813 123.650 122.820 0.029 0.000 1.940 301 A HA -0.138 4.184 4.320 0.003 0.000 0.219 301 A C 2.344 179.947 177.584 0.031 0.000 1.176 301 A CA 1.907 53.972 52.037 0.047 0.000 0.631 301 A CB -0.725 18.314 19.000 0.065 0.000 0.814 301 A HN 0.463 nan 8.150 nan 0.000 0.446 302 G N -0.316 108.531 108.800 0.078 0.000 2.422 302 G HA2 -0.129 3.833 3.960 0.003 0.000 0.218 302 G HA3 -0.129 3.833 3.960 0.003 0.000 0.218 302 G C 1.465 176.346 174.900 -0.033 0.000 1.146 302 G CA 1.196 46.392 45.100 0.162 0.000 0.769 302 G HN 0.484 nan 8.290 nan 0.000 0.547 303 L N 1.012 121.874 121.223 -0.602 0.000 1.994 303 L HA 0.002 4.344 4.340 0.003 0.000 0.208 303 L C 2.903 179.536 176.870 -0.394 0.000 1.071 303 L CA 2.639 56.931 54.840 -0.915 0.000 0.745 303 L CB -1.153 40.200 42.059 -1.176 0.000 0.892 303 L HN 0.179 nan 8.230 nan 0.000 0.431 304 T N 0.173 114.635 114.554 -0.153 0.000 2.665 304 T HA -0.229 4.122 4.350 0.003 0.000 0.268 304 T C 1.908 176.518 174.700 -0.149 0.000 1.035 304 T CA 1.589 63.656 62.100 -0.054 0.000 1.151 304 T CB -0.648 68.370 68.868 0.249 0.000 0.862 304 T HN 0.554 nan 8.240 nan 0.000 0.438 305 A N 2.209 124.986 122.820 -0.071 0.000 1.908 305 A HA -0.093 4.228 4.320 0.003 0.000 0.218 305 A C 1.535 179.069 177.584 -0.083 0.000 1.181 305 A CA 1.005 53.014 52.037 -0.047 0.000 0.627 305 A CB -0.504 18.499 19.000 0.005 0.000 0.818 305 A HN 0.421 nan 8.150 nan 0.000 0.445 309 G N 0.596 109.331 108.800 -0.108 0.000 2.418 309 G HA2 -0.181 3.780 3.960 0.003 0.000 0.217 309 G HA3 -0.181 3.780 3.960 0.003 0.000 0.217 309 G C 1.416 176.261 174.900 -0.092 0.000 1.158 309 G CA 2.103 47.154 45.100 -0.083 0.000 0.771 309 G HN 0.479 nan 8.290 nan 0.000 0.545 310 T N 1.642 116.150 114.554 -0.076 0.000 2.737 310 T HA 0.065 4.417 4.350 0.003 0.000 0.265 310 T C 2.828 177.414 174.700 -0.189 0.000 1.038 310 T CA 1.390 63.463 62.100 -0.045 0.000 1.144 310 T CB -0.358 68.569 68.868 0.098 0.000 0.866 310 T HN 0.351 nan 8.240 nan 0.000 0.434 311 A N 1.710 124.297 122.820 -0.389 0.000 1.933 311 A HA -0.102 4.220 4.320 0.003 0.000 0.218 311 A C 2.255 179.583 177.584 -0.427 0.000 1.175 311 A CA 1.778 53.369 52.037 -0.742 0.000 0.628 311 A CB -0.539 17.914 19.000 -0.912 0.000 0.814 311 A HN 0.283 nan 8.150 nan 0.000 0.444 312 R N -0.214 120.126 120.500 -0.267 0.000 2.105 312 R HA -0.098 4.244 4.340 0.003 0.000 0.239 312 R C 1.732 177.939 176.300 -0.156 0.000 1.135 312 R CA 2.042 58.033 56.100 -0.182 0.000 0.967 312 R CB -0.843 29.384 30.300 -0.123 0.000 0.861 312 R HN 0.305 nan 8.270 nan 0.000 0.442 313 V N -1.105 118.721 119.914 -0.146 0.000 2.488 313 V HA -0.092 4.030 4.120 0.003 0.000 0.246 313 V C 1.981 178.003 176.094 -0.121 0.000 1.046 313 V CA 1.394 63.630 62.300 -0.107 0.000 1.053 313 V CB 0.128 31.908 31.823 -0.073 0.000 0.679 313 V HN 0.138 nan 8.190 nan 0.000 0.458 314 V N -0.788 119.018 119.914 -0.180 0.000 2.685 314 V HA 0.148 4.269 4.120 0.003 0.000 0.244 314 V C 1.049 177.011 176.094 -0.221 0.000 1.054 314 V CA 0.652 62.846 62.300 -0.177 0.000 1.076 314 V CB -0.013 31.705 31.823 -0.176 0.000 0.725 314 V HN 0.275 nan 8.190 nan 0.000 0.467 318 V N 0.000 119.873 119.914 -0.069 0.000 2.409 318 V HA 0.000 4.122 4.120 0.003 0.000 0.244 318 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 318 V CB 0.000 31.793 31.823 -0.049 0.000 1.184 318 V HN 0.000 nan 8.190 nan 0.000 0.556