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 2zao_1_A DATA FIRST_RESID 124 DATA SEQUENCE IVIERPNVKW SDVAGLEGAK EALKEAVILP IKFPHLFTGK RTPWRGILLF DATA SEQUENCE GPPGTGKSYL AKAVATEANN STFFSISSSX XXXXXXXXSE KLVKNLFQLA DATA SEQUENCE RENKPSIIFI DEIDSLCGSR SENESEAARR IKTEFLVQMQ GVGVDNDGIL DATA SEQUENCE VLGATNIPWV LDSAIRRRFE KRIYIPLPEA HARAAMFRLH LGSTQNSLTE DATA SEQUENCE ADFQELGRKT DGYSGADISI IVRDALMQPV RKVQSATHFK KVRGPSRADP DATA SEQUENCE NCIVNDLLTP CSPGDPGAIE MTWMDVPGDK LLEPVVSMWD MLRSLSSTKP DATA SEQUENCE TVNEQDLLKL KKFTEDFGQE G 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 124 I HA 0.000 nan 4.170 nan 0.000 0.288 124 I C 0.000 176.094 176.117 -0.039 0.000 1.063 124 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 124 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 125 V N 4.426 124.311 119.914 -0.049 0.000 2.539 125 V HA 0.042 4.162 4.120 0.000 0.000 0.300 125 V C 1.122 177.144 176.094 -0.119 0.000 1.019 125 V CA 0.245 62.510 62.300 -0.058 0.000 1.160 125 V CB -0.466 31.342 31.823 -0.024 0.000 0.901 125 V HN 0.415 nan 8.190 nan 0.000 0.481 126 I N -0.219 120.256 120.570 -0.158 0.000 3.856 126 I HA 0.510 4.680 4.170 0.000 0.000 0.333 126 I C 0.583 176.528 176.117 -0.286 0.000 1.525 126 I CA -0.322 60.776 61.300 -0.336 0.000 1.173 126 I CB -0.208 37.613 38.000 -0.298 0.000 1.175 126 I HN 0.656 nan 8.210 nan 0.000 0.424 127 E N 2.381 122.497 120.200 -0.139 0.000 2.849 127 E HA 0.520 4.870 4.350 0.000 0.000 0.257 127 E C -0.370 176.230 176.600 -0.001 0.000 1.306 127 E CA -0.838 55.520 56.400 -0.069 0.000 1.058 127 E CB 0.980 30.660 29.700 -0.033 0.000 1.249 127 E HN 0.330 nan 8.360 nan 0.000 0.638 128 R N 1.464 121.948 120.500 -0.026 0.000 2.514 128 R HA 0.383 4.723 4.340 0.000 0.000 0.296 128 R C -2.325 173.923 176.300 -0.087 0.000 1.012 128 R CA -1.489 54.578 56.100 -0.056 0.000 0.897 128 R CB 1.640 31.893 30.300 -0.078 0.000 1.184 128 R HN 0.454 nan 8.270 nan 0.000 0.440 129 P HA 0.311 nan 4.420 nan 0.000 0.332 129 P C -0.860 176.339 177.300 -0.169 0.000 1.298 129 P CA -0.659 62.359 63.100 -0.136 0.000 0.755 129 P CB 0.834 32.440 31.700 -0.156 0.000 1.465 130 N N -1.141 117.461 118.700 -0.162 0.000 2.711 130 N HA 0.317 5.057 4.740 0.000 0.000 0.263 130 N C -1.760 173.639 175.510 -0.186 0.000 1.667 130 N CA -0.180 52.770 53.050 -0.166 0.000 0.785 130 N CB 0.023 38.445 38.487 -0.110 0.000 1.231 130 N HN -0.029 nan 8.380 nan 0.000 0.503 131 V N 2.443 122.186 119.914 -0.285 0.000 2.289 131 V HA 0.329 4.449 4.120 0.000 0.000 0.272 131 V C 0.051 175.893 176.094 -0.419 0.000 1.026 131 V CA -0.827 61.268 62.300 -0.342 0.000 0.807 131 V CB 0.812 32.331 31.823 -0.506 0.000 1.044 131 V HN 0.278 nan 8.190 nan 0.000 0.443 132 K N 2.713 122.934 120.400 -0.299 0.000 2.258 132 K HA 0.157 4.477 4.320 0.000 0.000 0.264 132 K C 0.665 177.143 176.600 -0.204 0.000 1.007 132 K CA -0.134 55.973 56.287 -0.301 0.000 0.941 132 K CB 1.112 33.522 32.500 -0.151 0.000 0.966 132 K HN 0.551 nan 8.250 nan 0.000 0.480 133 W N 1.063 122.289 121.300 -0.123 0.000 2.305 133 W HA -0.309 4.351 4.660 -0.001 0.000 0.308 133 W C 2.594 179.070 176.519 -0.072 0.000 1.226 133 W CA 1.278 58.561 57.345 -0.105 0.000 1.253 133 W CB -0.537 28.874 29.460 -0.081 0.000 1.146 133 W HN 0.751 nan 8.180 nan 0.000 0.507 134 S N 0.139 115.943 115.700 0.174 0.000 2.380 134 S HA -0.294 4.176 4.470 0.000 0.000 0.229 134 S C 1.332 175.966 174.600 0.058 0.000 1.043 134 S CA 1.901 60.153 58.200 0.085 0.000 1.038 134 S CB -0.834 62.390 63.200 0.040 0.000 0.872 134 S HN 0.254 nan 8.310 nan 0.000 0.456 135 D N 1.332 121.758 120.400 0.044 0.000 2.219 135 D HA 0.054 4.694 4.640 0.000 0.000 0.205 135 D C 0.414 176.823 176.300 0.182 0.000 0.970 135 D CA 0.561 54.605 54.000 0.072 0.000 0.851 135 D CB -0.387 40.454 40.800 0.069 0.000 0.943 135 D HN 0.339 nan 8.370 nan 0.000 0.488 136 V N 1.689 121.713 119.914 0.184 0.000 2.405 136 V HA 0.371 4.491 4.120 0.000 0.000 0.264 136 V C 0.606 176.790 176.094 0.149 0.000 1.048 136 V CA -0.799 61.658 62.300 0.261 0.000 0.966 136 V CB 0.657 32.607 31.823 0.212 0.000 1.015 136 V HN 0.053 nan 8.190 nan 0.000 0.477 137 A N 4.594 127.474 122.820 0.099 0.000 2.302 137 A HA 0.833 5.153 4.320 0.000 0.000 0.285 137 A C 1.023 178.643 177.584 0.061 0.000 1.105 137 A CA 0.444 52.511 52.037 0.051 0.000 0.816 137 A CB 0.326 19.323 19.000 -0.005 0.000 1.067 137 A HN 1.897 nan 8.150 nan 0.000 0.489 138 G N -0.227 108.622 108.800 0.082 0.000 2.552 138 G HA2 -0.051 3.909 3.960 0.000 0.000 0.265 138 G HA3 -0.051 3.909 3.960 0.000 0.000 0.265 138 G C 0.371 175.305 174.900 0.056 0.000 1.234 138 G CA -0.106 45.052 45.100 0.097 0.000 0.944 138 G HN 2.006 nan 8.290 nan 0.000 0.568 139 L N -0.637 120.610 121.223 0.040 0.000 3.739 139 L HA -0.221 4.119 4.340 0.000 0.000 0.442 139 L C 2.021 178.870 176.870 -0.034 0.000 1.241 139 L CA 1.112 55.954 54.840 0.003 0.000 0.819 139 L CB -1.258 40.801 42.059 -0.000 0.000 1.679 139 L HN 0.787 nan 8.230 nan 0.000 0.889 140 E N 0.708 120.896 120.200 -0.020 0.000 2.023 140 E HA -0.182 4.168 4.350 0.000 0.000 0.196 140 E C 2.061 178.608 176.600 -0.089 0.000 1.003 140 E CA 1.605 57.968 56.400 -0.062 0.000 0.809 140 E CB -0.173 29.505 29.700 -0.035 0.000 0.755 140 E HN 0.699 nan 8.360 nan 0.000 0.449 141 G N 1.458 110.229 108.800 -0.048 0.000 2.418 141 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 141 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 141 G C 1.815 176.676 174.900 -0.064 0.000 1.158 141 G CA 1.622 46.696 45.100 -0.043 0.000 0.771 141 G HN 0.410 nan 8.290 nan 0.000 0.545 142 A N 0.929 123.709 122.820 -0.067 0.000 1.883 142 A HA -0.058 4.262 4.320 0.000 0.000 0.217 142 A C 2.304 179.798 177.584 -0.149 0.000 1.186 142 A CA 2.129 54.120 52.037 -0.076 0.000 0.624 142 A CB -0.417 18.545 19.000 -0.064 0.000 0.822 142 A HN 0.392 nan 8.150 nan 0.000 0.444 143 K N -0.453 119.801 120.400 -0.242 0.000 2.009 143 K HA -0.170 4.150 4.320 0.000 0.000 0.210 143 K C 2.105 178.432 176.600 -0.455 0.000 1.049 143 K CA 1.617 57.587 56.287 -0.529 0.000 0.929 143 K CB -0.191 31.957 32.500 -0.586 0.000 0.714 143 K HN 0.424 nan 8.250 nan 0.000 0.440 144 E N 0.629 120.665 120.200 -0.273 0.000 2.017 144 E HA -0.197 4.153 4.350 0.000 0.000 0.193 144 E C 2.179 178.722 176.600 -0.095 0.000 0.997 144 E CA 1.398 57.694 56.400 -0.174 0.000 0.804 144 E CB -0.631 29.009 29.700 -0.101 0.000 0.757 144 E HN 0.325 nan 8.360 nan 0.000 0.448 145 A N 1.435 124.226 122.820 -0.049 0.000 1.940 145 A HA -0.230 4.090 4.320 0.000 0.000 0.221 145 A C 2.439 180.040 177.584 0.027 0.000 1.190 145 A CA 1.888 53.938 52.037 0.021 0.000 0.647 145 A CB -0.964 18.053 19.000 0.028 0.000 0.821 145 A HN 0.230 nan 8.150 nan 0.000 0.457 146 L N -1.430 119.775 121.223 -0.029 0.000 2.217 146 L HA -0.128 4.212 4.340 0.000 0.000 0.211 146 L C 2.564 179.446 176.870 0.021 0.000 1.107 146 L CA 1.278 56.126 54.840 0.013 0.000 0.783 146 L CB -0.288 41.787 42.059 0.027 0.000 0.919 146 L HN 0.369 nan 8.230 nan 0.000 0.442 147 K N 0.041 120.409 120.400 -0.053 0.000 2.007 147 K HA -0.214 4.106 4.320 0.000 0.000 0.206 147 K C 2.012 178.621 176.600 0.014 0.000 1.047 147 K CA 1.406 57.683 56.287 -0.017 0.000 0.937 147 K CB -0.094 32.350 32.500 -0.093 0.000 0.718 147 K HN 0.257 nan 8.250 nan 0.000 0.438 148 E N 0.597 120.823 120.200 0.043 0.000 2.160 148 E HA -0.195 4.155 4.350 0.000 0.000 0.195 148 E C 1.520 178.155 176.600 0.059 0.000 0.991 148 E CA 1.256 57.726 56.400 0.116 0.000 0.810 148 E CB 0.044 29.837 29.700 0.155 0.000 0.742 148 E HN 0.311 nan 8.360 nan 0.000 0.466 149 A N -0.246 122.607 122.820 0.054 0.000 2.169 149 A HA 0.163 4.483 4.320 0.000 0.000 0.210 149 A C 1.794 179.358 177.584 -0.033 0.000 1.168 149 A CA 0.310 52.374 52.037 0.045 0.000 0.813 149 A CB 0.666 19.781 19.000 0.192 0.000 0.861 149 A HN 0.195 nan 8.150 nan 0.000 0.481 150 V N -1.353 118.546 119.914 -0.026 0.000 2.996 150 V HA 0.109 4.229 4.120 0.000 0.000 0.235 150 V C 1.970 178.026 176.094 -0.063 0.000 1.205 150 V CA 0.638 62.925 62.300 -0.021 0.000 1.225 150 V CB -0.333 31.519 31.823 0.049 0.000 0.995 150 V HN 0.335 nan 8.190 nan 0.000 0.484 151 I N 0.245 120.792 120.570 -0.037 0.000 2.235 151 I HA -0.072 4.098 4.170 0.000 0.000 0.241 151 I C 2.248 178.275 176.117 -0.150 0.000 1.085 151 I CA 1.557 62.823 61.300 -0.056 0.000 1.378 151 I CB -0.390 37.629 38.000 0.031 0.000 1.076 151 I HN 0.133 nan 8.210 nan 0.000 0.415 152 L N 0.334 121.470 121.223 -0.145 0.000 2.013 152 L HA -0.189 4.151 4.340 0.000 0.000 0.212 152 L C -0.194 176.506 176.870 -0.283 0.000 1.073 152 L CA 1.867 56.627 54.840 -0.134 0.000 0.753 152 L CB -2.199 39.960 42.059 0.166 0.000 0.890 152 L HN 0.176 nan 8.230 nan 0.000 0.432 153 P HA -0.182 nan 4.420 nan 0.000 0.217 153 P C 1.775 178.947 177.300 -0.213 0.000 1.148 153 P CA 1.502 64.207 63.100 -0.658 0.000 0.828 153 P CB 0.076 31.333 31.700 -0.739 0.000 0.783 154 I N -0.864 119.596 120.570 -0.184 0.000 2.233 154 I HA -0.199 3.971 4.170 0.000 0.000 0.243 154 I C 2.433 178.487 176.117 -0.106 0.000 1.093 154 I CA 1.336 62.574 61.300 -0.102 0.000 1.380 154 I CB -0.350 37.597 38.000 -0.087 0.000 1.067 154 I HN -0.107 nan 8.210 nan 0.000 0.413 155 K N 1.239 121.501 120.400 -0.230 0.000 2.062 155 K HA -0.057 4.263 4.320 0.000 0.000 0.205 155 K C 0.237 176.685 176.600 -0.253 0.000 1.051 155 K CA 1.206 57.260 56.287 -0.388 0.000 0.941 155 K CB 0.088 32.106 32.500 -0.802 0.000 0.719 155 K HN 0.162 nan 8.250 nan 0.000 0.440 156 F N 1.714 121.722 119.950 0.096 0.000 2.449 156 F HA 0.278 4.805 4.527 0.000 0.000 0.344 156 F C -1.751 174.099 175.800 0.084 0.000 1.180 156 F CA -2.280 55.785 58.000 0.108 0.000 1.209 156 F CB 1.509 40.534 39.000 0.043 0.000 1.440 156 F HN 0.038 nan 8.300 nan 0.000 0.526 157 P HA -0.260 nan 4.420 nan 0.000 0.216 157 P C 1.576 179.003 177.300 0.212 0.000 1.153 157 P CA 1.880 65.114 63.100 0.223 0.000 0.848 157 P CB -0.163 31.649 31.700 0.186 0.000 0.787 158 H N -0.214 118.967 119.070 0.185 0.000 2.489 158 H HA -0.053 4.503 4.556 0.000 0.000 0.295 158 H C 2.089 177.471 175.328 0.091 0.000 1.082 158 H CA 0.646 56.763 56.048 0.116 0.000 1.295 158 H CB -1.288 28.521 29.762 0.078 0.000 1.380 158 H HN 0.180 nan 8.280 nan 0.000 0.548 159 L N -0.190 120.780 121.223 -0.421 0.000 2.131 159 L HA 0.007 4.347 4.340 0.000 0.000 0.206 159 L C 0.590 177.256 176.870 -0.340 0.000 1.087 159 L CA 0.595 55.202 54.840 -0.389 0.000 0.767 159 L CB 0.006 41.841 42.059 -0.372 0.000 0.917 159 L HN 0.020 nan 8.230 nan 0.000 0.441 160 F N 0.069 119.972 119.950 -0.078 0.000 2.732 160 F HA 0.209 4.737 4.527 0.000 0.000 0.312 160 F C 0.811 176.598 175.800 -0.023 0.000 1.240 160 F CA -0.603 57.370 58.000 -0.045 0.000 1.211 160 F CB -0.235 38.751 39.000 -0.024 0.000 1.331 160 F HN -0.045 nan 8.300 nan 0.000 0.537 161 T N -3.410 111.187 114.554 0.071 0.000 2.844 161 T HA 0.788 5.138 4.350 0.000 0.000 0.274 161 T C 1.180 175.890 174.700 0.018 0.000 0.991 161 T CA -0.254 61.884 62.100 0.062 0.000 0.983 161 T CB 1.227 70.132 68.868 0.062 0.000 1.310 161 T HN 0.438 nan 8.240 nan 0.000 0.596 162 G N 1.397 110.208 108.800 0.018 0.000 2.702 162 G HA2 -0.349 3.611 3.960 0.000 0.000 0.342 162 G HA3 -0.349 3.611 3.960 0.000 0.000 0.342 162 G C 0.941 175.833 174.900 -0.014 0.000 1.258 162 G CA 0.771 45.872 45.100 0.001 0.000 0.990 162 G HN 0.786 nan 8.290 nan 0.000 0.548 163 K N 1.274 121.653 120.400 -0.035 0.000 2.486 163 K HA 0.081 4.401 4.320 0.000 0.000 0.194 163 K C 1.983 178.531 176.600 -0.088 0.000 1.033 163 K CA 0.525 56.780 56.287 -0.053 0.000 1.004 163 K CB 0.097 32.564 32.500 -0.055 0.000 0.798 163 K HN 0.504 nan 8.250 nan 0.000 0.495 164 R N 0.982 121.427 120.500 -0.092 0.000 2.831 164 R HA 0.131 4.471 4.340 0.000 0.000 0.337 164 R C -0.340 175.965 176.300 0.009 0.000 1.200 164 R CA -0.074 55.953 56.100 -0.122 0.000 1.088 164 R CB 0.343 30.484 30.300 -0.264 0.000 1.397 164 R HN -0.110 nan 8.270 nan 0.000 0.581 165 T N 4.359 118.914 114.554 0.001 0.000 2.853 165 T HA 0.095 4.445 4.350 0.000 0.000 0.298 165 T C -1.831 172.888 174.700 0.032 0.000 0.978 165 T CA -0.800 61.335 62.100 0.060 0.000 1.152 165 T CB 0.816 69.708 68.868 0.039 0.000 0.914 165 T HN 0.196 nan 8.240 nan 0.000 0.539 166 P HA -0.004 nan 4.420 nan 0.000 0.267 166 P C 0.111 177.488 177.300 0.128 0.000 1.200 166 P CA -0.525 62.621 63.100 0.077 0.000 0.772 166 P CB 0.633 32.340 31.700 0.010 0.000 0.855 167 W N 2.648 124.025 121.300 0.128 0.000 2.170 167 W HA 0.045 4.705 4.660 0.001 0.000 0.342 167 W C 1.876 178.479 176.519 0.140 0.000 1.294 167 W CA -0.066 57.359 57.345 0.133 0.000 1.246 167 W CB -0.110 29.438 29.460 0.147 0.000 1.156 167 W HN 0.541 nan 8.180 nan 0.000 0.572 168 R N 1.630 122.380 120.500 0.415 0.000 2.075 168 R HA 0.018 4.358 4.340 0.000 0.000 0.232 168 R C 1.004 177.505 176.300 0.336 0.000 1.126 168 R CA 1.148 57.427 56.100 0.297 0.000 0.963 168 R CB -0.301 30.135 30.300 0.226 0.000 0.858 168 R HN 0.410 nan 8.270 nan 0.000 0.435 169 G N 0.636 109.682 108.800 0.410 0.000 2.740 169 G HA2 0.538 4.498 3.960 0.000 0.000 0.296 169 G HA3 0.538 4.498 3.960 0.000 0.000 0.296 169 G C -0.945 174.251 174.900 0.493 0.000 1.439 169 G CA -0.668 44.799 45.100 0.611 0.000 1.066 169 G HN -0.044 nan 8.290 nan 0.000 0.527 170 I N 1.690 122.380 120.570 0.199 0.000 2.392 170 I HA 0.400 4.570 4.170 0.000 0.000 0.295 170 I C -0.665 175.290 176.117 -0.271 0.000 0.985 170 I CA -0.931 60.377 61.300 0.014 0.000 1.221 170 I CB 2.085 40.126 38.000 0.068 0.000 1.366 170 I HN 0.281 nan 8.210 nan 0.000 0.467 171 L N 7.816 128.909 121.223 -0.217 0.000 2.324 171 L HA 0.456 4.796 4.340 0.000 0.000 0.274 171 L C -0.720 176.193 176.870 0.071 0.000 1.012 171 L CA -0.184 54.499 54.840 -0.262 0.000 0.859 171 L CB 0.742 42.654 42.059 -0.245 0.000 1.224 171 L HN 0.441 nan 8.230 nan 0.000 0.429 172 L N 6.429 127.663 121.223 0.019 0.000 2.418 172 L HA 0.330 4.670 4.340 0.000 0.000 0.274 172 L C -0.332 176.603 176.870 0.109 0.000 1.135 172 L CA 0.107 54.964 54.840 0.028 0.000 0.870 172 L CB -0.238 41.825 42.059 0.006 0.000 1.154 172 L HN 0.663 nan 8.230 nan 0.000 0.462 173 F N 1.063 120.983 119.950 -0.051 0.000 2.643 173 F HA 0.987 5.515 4.527 0.000 0.000 0.314 173 F C 0.023 175.731 175.800 -0.154 0.000 1.096 173 F CA -0.606 57.349 58.000 -0.075 0.000 0.953 173 F CB 1.803 40.786 39.000 -0.027 0.000 1.345 173 F HN 0.588 nan 8.300 nan 0.000 0.468 174 G N 0.292 109.146 108.800 0.089 0.000 2.361 174 G HA2 0.323 4.283 3.960 0.000 0.000 0.331 174 G HA3 0.323 4.283 3.960 0.000 0.000 0.331 174 G C -3.497 171.381 174.900 -0.036 0.000 1.324 174 G CA -0.758 44.258 45.100 -0.142 0.000 0.984 174 G HN 0.600 nan 8.290 nan 0.000 0.586 175 P HA 0.155 nan 4.420 nan 0.000 0.268 175 P C -2.469 174.822 177.300 -0.015 0.000 1.189 175 P CA -0.286 62.839 63.100 0.043 0.000 0.771 175 P CB -0.109 31.628 31.700 0.062 0.000 0.822 176 P HA 0.027 nan 4.420 nan 0.000 0.275 176 P C 0.778 178.065 177.300 -0.022 0.000 1.228 176 P CA 0.704 63.795 63.100 -0.015 0.000 0.786 176 P CB 0.102 31.796 31.700 -0.010 0.000 0.927 177 G N 2.192 110.976 108.800 -0.026 0.000 2.179 177 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 177 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 177 G C 0.697 175.575 174.900 -0.037 0.000 1.010 177 G CA 0.736 45.817 45.100 -0.032 0.000 0.736 177 G HN 0.743 nan 8.290 nan 0.000 0.513 178 T N -3.533 110.995 114.554 -0.044 0.000 3.081 178 T HA 0.480 4.830 4.350 0.000 0.000 0.250 178 T C 1.995 176.672 174.700 -0.039 0.000 1.100 178 T CA 1.563 63.630 62.100 -0.055 0.000 1.038 178 T CB 0.653 69.458 68.868 -0.104 0.000 0.962 178 T HN 1.991 nan 8.240 nan 0.000 0.516 179 G N 0.772 109.566 108.800 -0.011 0.000 2.551 179 G HA2 -0.179 3.781 3.960 0.000 0.000 0.186 179 G HA3 -0.179 3.781 3.960 0.000 0.000 0.186 179 G C 0.779 175.715 174.900 0.061 0.000 1.002 179 G CA 0.142 45.273 45.100 0.052 0.000 0.723 179 G HN 0.353 nan 8.290 nan 0.000 0.481 180 K N 1.775 122.182 120.400 0.012 0.000 1.986 180 K HA -0.148 4.172 4.320 0.000 0.000 0.230 180 K C 2.724 179.351 176.600 0.046 0.000 1.048 180 K CA 2.540 58.840 56.287 0.022 0.000 1.008 180 K CB -0.793 31.732 32.500 0.041 0.000 0.737 180 K HN 0.360 nan 8.250 nan 0.000 0.447 181 S N -0.431 115.351 115.700 0.137 0.000 2.365 181 S HA -0.226 4.244 4.470 0.000 0.000 0.221 181 S C 1.777 176.404 174.600 0.045 0.000 1.037 181 S CA 1.618 59.932 58.200 0.189 0.000 1.060 181 S CB -0.699 62.645 63.200 0.240 0.000 0.974 181 S HN 0.325 nan 8.310 nan 0.000 0.427 182 Y N 2.128 122.405 120.300 -0.038 0.000 2.030 182 Y HA -0.267 4.282 4.550 -0.001 0.000 0.272 182 Y C 2.320 178.150 175.900 -0.117 0.000 1.185 182 Y CA 1.755 59.817 58.100 -0.063 0.000 1.120 182 Y CB -0.997 37.447 38.460 -0.028 0.000 0.955 182 Y HN 0.213 nan 8.280 nan 0.000 0.495 183 L N 0.506 121.699 121.223 -0.050 0.000 2.081 183 L HA -0.193 4.147 4.340 0.000 0.000 0.212 183 L C 2.395 179.104 176.870 -0.268 0.000 1.080 183 L CA 2.197 56.968 54.840 -0.117 0.000 0.754 183 L CB -1.345 40.712 42.059 -0.003 0.000 0.893 183 L HN 0.299 nan 8.230 nan 0.000 0.433 184 A N -0.299 122.288 122.820 -0.388 0.000 1.892 184 A HA -0.273 4.047 4.320 0.000 0.000 0.218 184 A C 2.282 179.465 177.584 -0.668 0.000 1.188 184 A CA 2.247 53.880 52.037 -0.674 0.000 0.631 184 A CB -0.596 17.538 19.000 -1.444 0.000 0.822 184 A HN 0.576 nan 8.150 nan 0.000 0.447 185 K N -0.293 119.773 120.400 -0.557 0.000 2.209 185 K HA -0.029 4.291 4.320 0.000 0.000 0.204 185 K C 2.259 178.462 176.600 -0.661 0.000 1.048 185 K CA 0.931 56.875 56.287 -0.572 0.000 0.940 185 K CB -0.354 31.916 32.500 -0.383 0.000 0.729 185 K HN 0.468 nan 8.250 nan 0.000 0.451 186 A N 1.697 124.122 122.820 -0.658 0.000 1.858 186 A HA -0.151 4.169 4.320 0.000 0.000 0.216 186 A C 2.474 179.454 177.584 -1.007 0.000 1.190 186 A CA 1.974 53.524 52.037 -0.811 0.000 0.617 186 A CB -0.875 17.746 19.000 -0.632 0.000 0.827 186 A HN 0.133 nan 8.150 nan 0.000 0.443 187 V N -1.503 117.970 119.914 -0.734 0.000 2.490 187 V HA -0.108 4.012 4.120 0.000 0.000 0.250 187 V C 2.691 178.430 176.094 -0.591 0.000 1.061 187 V CA 1.614 63.596 62.300 -0.529 0.000 1.064 187 V CB -1.751 29.952 31.823 -0.199 0.000 0.670 187 V HN 0.535 nan 8.190 nan 0.000 0.461 188 A N 1.562 123.869 122.820 -0.854 0.000 2.019 188 A HA -0.153 4.167 4.320 0.000 0.000 0.219 188 A C 2.455 179.687 177.584 -0.587 0.000 1.164 188 A CA 2.467 53.876 52.037 -1.047 0.000 0.644 188 A CB -0.839 17.180 19.000 -1.634 0.000 0.805 188 A HN 0.732 nan 8.150 nan 0.000 0.449 189 T N -2.972 111.244 114.554 -0.564 0.000 2.953 189 T HA 0.007 4.357 4.350 0.000 0.000 0.247 189 T C 1.273 175.732 174.700 -0.403 0.000 1.029 189 T CA 0.842 62.683 62.100 -0.430 0.000 1.144 189 T CB -0.301 68.301 68.868 -0.444 0.000 0.870 189 T HN 0.359 nan 8.240 nan 0.000 0.446 190 E N 2.321 122.194 120.200 -0.545 0.000 2.533 190 E HA 0.210 4.560 4.350 0.000 0.000 0.201 190 E C 0.655 177.121 176.600 -0.223 0.000 1.097 190 E CA 0.199 56.350 56.400 -0.415 0.000 0.887 190 E CB -0.470 28.873 29.700 -0.594 0.000 0.855 190 E HN 0.706 nan 8.360 nan 0.000 0.540 191 A N 2.364 125.050 122.820 -0.224 0.000 2.343 191 A HA 0.130 4.450 4.320 0.000 0.000 0.305 191 A C 0.134 177.658 177.584 -0.099 0.000 1.308 191 A CA -0.585 51.377 52.037 -0.125 0.000 0.949 191 A CB -0.099 18.841 19.000 -0.100 0.000 1.148 191 A HN -0.018 nan 8.150 nan 0.000 0.545 192 N N 3.046 121.699 118.700 -0.078 0.000 2.416 192 N HA -0.050 4.690 4.740 0.000 0.000 0.291 192 N C 0.322 175.807 175.510 -0.042 0.000 1.257 192 N CA 0.532 53.544 53.050 -0.065 0.000 1.043 192 N CB -0.375 38.073 38.487 -0.064 0.000 1.441 192 N HN 0.827 nan 8.380 nan 0.000 0.490 193 N N -0.820 117.853 118.700 -0.044 0.000 2.809 193 N HA -0.212 4.528 4.740 0.000 0.000 0.244 193 N C -0.918 174.593 175.510 0.001 0.000 1.018 193 N CA 0.733 53.768 53.050 -0.025 0.000 0.917 193 N CB -0.623 37.853 38.487 -0.018 0.000 1.130 193 N HN 0.338 nan 8.380 nan 0.000 0.591 194 S N 1.706 117.411 115.700 0.007 0.000 3.024 194 S HA 0.097 4.567 4.470 0.000 0.000 0.316 194 S C 0.668 175.323 174.600 0.092 0.000 1.197 194 S CA 0.109 58.339 58.200 0.049 0.000 1.097 194 S CB 0.056 63.280 63.200 0.040 0.000 1.471 194 S HN 0.317 nan 8.310 nan 0.000 0.543 195 T N 1.460 116.072 114.554 0.097 0.000 2.781 195 T HA -0.085 4.265 4.350 0.000 0.000 0.270 195 T C -0.378 174.427 174.700 0.175 0.000 1.022 195 T CA -0.070 62.077 62.100 0.078 0.000 1.144 195 T CB -0.352 68.565 68.868 0.081 0.000 1.039 195 T HN 0.345 nan 8.240 nan 0.000 0.494 196 F N 3.708 123.558 119.950 -0.166 0.000 2.458 196 F HA 0.662 5.191 4.527 0.002 0.000 0.336 196 F C -1.379 174.254 175.800 -0.278 0.000 1.114 196 F CA -2.237 55.714 58.000 -0.082 0.000 0.987 196 F CB 1.059 40.005 39.000 -0.091 0.000 1.130 196 F HN 0.560 nan 8.300 nan 0.000 0.458 197 F N 3.591 123.070 119.950 -0.785 0.000 2.482 197 F HA 0.500 5.026 4.527 -0.001 0.000 0.331 197 F C -0.010 175.299 175.800 -0.818 0.000 1.115 197 F CA -0.823 56.811 58.000 -0.610 0.000 0.955 197 F CB 1.967 40.745 39.000 -0.371 0.000 1.136 197 F HN 0.368 nan 8.300 nan 0.000 0.452 198 S N 5.242 120.713 115.700 -0.382 0.000 2.561 198 S HA 0.861 5.331 4.470 0.000 0.000 0.303 198 S C -0.747 173.755 174.600 -0.163 0.000 1.110 198 S CA -0.488 57.572 58.200 -0.234 0.000 1.034 198 S CB 0.402 63.611 63.200 0.016 0.000 1.010 198 S HN 0.612 nan 8.310 nan 0.000 0.482 199 I N 1.264 121.696 120.570 -0.230 0.000 3.239 199 I HA 0.953 5.123 4.170 0.000 0.000 0.314 199 I C -0.408 175.555 176.117 -0.257 0.000 1.126 199 I CA -0.749 60.432 61.300 -0.199 0.000 0.973 199 I CB 1.896 39.782 38.000 -0.190 0.000 1.252 199 I HN 0.580 nan 8.210 nan 0.000 0.463 200 S N 0.507 116.090 115.700 -0.195 0.000 2.661 200 S HA 0.361 4.831 4.470 0.000 0.000 0.268 200 S C -0.964 173.552 174.600 -0.141 0.000 1.162 200 S CA -0.414 57.669 58.200 -0.195 0.000 0.817 200 S CB 1.516 64.623 63.200 -0.155 0.000 1.141 200 S HN 0.944 nan 8.310 nan 0.000 0.477 201 S N 1.914 117.538 115.700 -0.126 0.000 2.589 201 S HA 0.467 4.937 4.470 0.000 0.000 0.306 201 S C -0.139 174.417 174.600 -0.073 0.000 1.221 201 S CA 0.745 58.888 58.200 -0.096 0.000 1.159 201 S CB -1.685 61.463 63.200 -0.088 0.000 0.990 201 S HN 1.303 nan 8.310 nan 0.000 0.514 213 E N 2.433 122.639 120.200 0.010 0.000 2.545 213 E HA 0.277 4.627 4.350 0.000 0.000 0.271 213 E C 0.712 177.327 176.600 0.024 0.000 1.508 213 E CA -0.165 56.243 56.400 0.013 0.000 1.774 213 E CB 0.051 29.757 29.700 0.010 0.000 1.460 213 E HN 0.272 nan 8.360 nan 0.000 0.449 214 K N 0.275 120.689 120.400 0.023 0.000 2.505 214 K HA 0.068 4.388 4.320 0.000 0.000 0.192 214 K C 0.800 177.424 176.600 0.041 0.000 1.025 214 K CA 0.018 56.322 56.287 0.029 0.000 1.086 214 K CB 0.277 32.788 32.500 0.019 0.000 0.840 214 K HN 0.266 nan 8.250 nan 0.000 0.514 215 L N 0.684 121.929 121.223 0.037 0.000 2.549 215 L HA -0.068 4.272 4.340 0.000 0.000 0.229 215 L C 1.961 178.872 176.870 0.068 0.000 1.158 215 L CA 0.752 55.616 54.840 0.040 0.000 0.842 215 L CB -1.136 40.936 42.059 0.021 0.000 0.952 215 L HN -0.115 nan 8.230 nan 0.000 0.452 216 V N -0.325 119.648 119.914 0.099 0.000 2.270 216 V HA -0.221 3.899 4.120 0.000 0.000 0.245 216 V C 2.551 178.821 176.094 0.292 0.000 1.043 216 V CA 1.259 63.678 62.300 0.199 0.000 1.014 216 V CB -0.335 31.617 31.823 0.214 0.000 0.645 216 V HN 0.378 nan 8.190 nan 0.000 0.447 217 K N 0.440 120.935 120.400 0.158 0.000 2.074 217 K HA -0.232 4.088 4.320 0.000 0.000 0.209 217 K C 1.991 178.676 176.600 0.142 0.000 1.048 217 K CA 1.827 58.181 56.287 0.113 0.000 0.926 217 K CB -0.795 31.728 32.500 0.039 0.000 0.713 217 K HN 0.441 nan 8.250 nan 0.000 0.444 218 N N 1.379 120.140 118.700 0.101 0.000 2.166 218 N HA -0.151 4.589 4.740 0.000 0.000 0.186 218 N C 1.710 177.252 175.510 0.053 0.000 1.019 218 N CA 0.738 53.828 53.050 0.067 0.000 0.856 218 N CB -0.197 38.317 38.487 0.045 0.000 0.993 218 N HN 0.068 nan 8.380 nan 0.000 0.426 219 L N -0.152 121.101 121.223 0.049 0.000 1.955 219 L HA -0.051 4.289 4.340 0.000 0.000 0.213 219 L C 1.752 178.489 176.870 -0.221 0.000 1.072 219 L CA 1.769 56.545 54.840 -0.106 0.000 0.755 219 L CB -1.192 40.740 42.059 -0.212 0.000 0.888 219 L HN 0.106 nan 8.230 nan 0.000 0.432 220 F N -0.329 119.531 119.950 -0.150 0.000 2.236 220 F HA -0.269 4.256 4.527 -0.004 0.000 0.302 220 F C 2.565 178.270 175.800 -0.158 0.000 1.073 220 F CA 1.236 59.139 58.000 -0.162 0.000 1.336 220 F CB -0.837 38.121 39.000 -0.069 0.000 1.040 220 F HN 0.256 nan 8.300 nan 0.000 0.507 221 Q N 0.157 119.999 119.800 0.070 0.000 1.942 221 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 221 Q C 2.448 178.429 176.000 -0.032 0.000 0.987 221 Q CA 1.220 57.038 55.803 0.025 0.000 0.844 221 Q CB -0.954 27.804 28.738 0.034 0.000 0.911 221 Q HN 0.285 nan 8.270 nan 0.000 0.423 222 L N 0.463 121.658 121.223 -0.047 0.000 2.263 222 L HA -0.164 4.176 4.340 0.000 0.000 0.216 222 L C 2.260 179.072 176.870 -0.097 0.000 1.111 222 L CA 1.678 56.513 54.840 -0.008 0.000 0.773 222 L CB -2.123 40.003 42.059 0.110 0.000 0.906 222 L HN 0.137 nan 8.230 nan 0.000 0.439 223 A N 0.186 122.782 122.820 -0.374 0.000 1.873 223 A HA -0.172 4.148 4.320 0.000 0.000 0.215 223 A C 2.490 179.991 177.584 -0.139 0.000 1.186 223 A CA 1.088 52.829 52.037 -0.492 0.000 0.616 223 A CB -0.357 18.247 19.000 -0.661 0.000 0.823 223 A HN 0.334 nan 8.150 nan 0.000 0.442 224 R N -0.090 120.369 120.500 -0.068 0.000 2.115 224 R HA -0.100 4.240 4.340 0.000 0.000 0.230 224 R C 1.760 178.069 176.300 0.014 0.000 1.111 224 R CA 1.404 57.503 56.100 -0.001 0.000 0.976 224 R CB -0.306 30.008 30.300 0.022 0.000 0.870 224 R HN 0.669 nan 8.270 nan 0.000 0.445 225 E N 0.297 120.506 120.200 0.014 0.000 2.347 225 E HA -0.080 4.270 4.350 0.000 0.000 0.196 225 E C 0.362 176.993 176.600 0.052 0.000 1.008 225 E CA 0.609 57.029 56.400 0.034 0.000 0.852 225 E CB 0.113 29.835 29.700 0.038 0.000 0.783 225 E HN 0.278 nan 8.360 nan 0.000 0.505 226 N N 0.858 119.599 118.700 0.068 0.000 2.238 226 N HA -0.017 4.723 4.740 0.000 0.000 0.235 226 N C -0.726 174.840 175.510 0.094 0.000 1.209 226 N CA -0.074 53.035 53.050 0.099 0.000 0.879 226 N CB 0.501 39.093 38.487 0.174 0.000 1.136 226 N HN 0.049 nan 8.380 nan 0.000 0.517 227 K N 1.709 122.148 120.400 0.066 0.000 2.518 227 K HA 0.085 4.405 4.320 0.000 0.000 0.276 227 K C -2.322 174.314 176.600 0.061 0.000 0.974 227 K CA -0.564 55.760 56.287 0.063 0.000 0.986 227 K CB -0.234 32.296 32.500 0.049 0.000 0.901 227 K HN 0.030 nan 8.250 nan 0.000 0.497 228 P HA 0.078 nan 4.420 nan 0.000 0.276 228 P C -0.997 176.361 177.300 0.097 0.000 1.230 228 P CA -0.321 62.818 63.100 0.065 0.000 0.776 228 P CB 0.859 32.587 31.700 0.047 0.000 0.888 229 S N 2.710 118.476 115.700 0.109 0.000 2.564 229 S HA 0.684 5.154 4.470 0.000 0.000 0.274 229 S C -0.525 174.174 174.600 0.165 0.000 1.124 229 S CA -0.878 57.428 58.200 0.178 0.000 0.869 229 S CB 1.272 64.583 63.200 0.185 0.000 1.105 229 S HN 0.238 nan 8.310 nan 0.000 0.472 230 I N 1.559 122.286 120.570 0.262 0.000 2.603 230 I HA 0.530 4.700 4.170 0.000 0.000 0.300 230 I C -0.520 175.690 176.117 0.155 0.000 1.017 230 I CA -1.260 60.188 61.300 0.247 0.000 1.098 230 I CB 1.490 39.734 38.000 0.407 0.000 1.279 230 I HN 0.753 nan 8.210 nan 0.000 0.437 231 I N 5.223 125.837 120.570 0.074 0.000 2.418 231 I HA 0.281 4.451 4.170 0.000 0.000 0.287 231 I C -1.207 174.944 176.117 0.056 0.000 1.008 231 I CA -0.617 60.643 61.300 -0.066 0.000 1.104 231 I CB 2.050 39.919 38.000 -0.218 0.000 1.264 231 I HN 0.321 nan 8.210 nan 0.000 0.438 232 F N 8.611 128.422 119.950 -0.233 0.000 2.426 232 F HA 0.598 5.128 4.527 0.005 0.000 0.348 232 F C -0.810 174.921 175.800 -0.114 0.000 1.124 232 F CA -1.088 56.865 58.000 -0.078 0.000 1.008 232 F CB 0.946 40.014 39.000 0.113 0.000 1.139 232 F HN 0.192 nan 8.300 nan 0.000 0.452 233 I N 6.046 126.288 120.570 -0.545 0.000 2.388 233 I HA 0.163 4.333 4.170 0.000 0.000 0.281 233 I C -0.232 175.405 176.117 -0.800 0.000 1.046 233 I CA -0.719 60.221 61.300 -0.600 0.000 1.187 233 I CB 0.700 38.493 38.000 -0.345 0.000 1.351 233 I HN 0.465 nan 8.210 nan 0.000 0.472 234 D N 6.777 126.559 120.400 -1.030 0.000 2.423 234 D HA -0.037 4.603 4.640 0.000 0.000 0.238 234 D C 0.464 176.575 176.300 -0.314 0.000 1.142 234 D CA 0.321 53.916 54.000 -0.675 0.000 0.884 234 D CB 0.768 41.311 40.800 -0.428 0.000 1.199 234 D HN 0.682 nan 8.370 nan 0.000 0.438 235 E N 1.418 121.511 120.200 -0.179 0.000 2.202 235 E HA -0.250 4.100 4.350 0.000 0.000 0.169 235 E C 0.722 177.228 176.600 -0.157 0.000 1.536 235 E CA 0.111 56.425 56.400 -0.142 0.000 0.664 235 E CB -1.591 28.037 29.700 -0.120 0.000 1.064 235 E HN 0.529 nan 8.360 nan 0.000 0.327 236 I N 1.455 121.935 120.570 -0.150 0.000 2.567 236 I HA -0.251 3.919 4.170 0.000 0.000 0.257 236 I C 1.759 177.815 176.117 -0.103 0.000 1.184 236 I CA 1.762 62.990 61.300 -0.121 0.000 1.451 236 I CB -0.519 37.455 38.000 -0.044 0.000 1.089 236 I HN 0.431 nan 8.210 nan 0.000 0.441 237 D N 0.095 120.413 120.400 -0.137 0.000 2.393 237 D HA -0.147 4.493 4.640 0.000 0.000 0.220 237 D C 1.845 178.067 176.300 -0.130 0.000 0.974 237 D CA 0.684 54.585 54.000 -0.166 0.000 0.931 237 D CB -0.289 40.363 40.800 -0.246 0.000 0.889 237 D HN 0.152 nan 8.370 nan 0.000 0.512 238 S N 0.622 116.255 115.700 -0.112 0.000 2.398 238 S HA -0.118 4.352 4.470 0.000 0.000 0.220 238 S C 1.080 175.641 174.600 -0.066 0.000 1.038 238 S CA 0.884 59.030 58.200 -0.090 0.000 1.080 238 S CB -0.730 62.415 63.200 -0.093 0.000 1.039 238 S HN 0.493 nan 8.310 nan 0.000 0.419 239 L N 0.717 121.909 121.223 -0.051 0.000 2.574 239 L HA 0.354 4.694 4.340 0.000 0.000 0.281 239 L C 0.102 176.968 176.870 -0.007 0.000 1.212 239 L CA -0.623 54.207 54.840 -0.017 0.000 1.082 239 L CB -1.169 40.896 42.059 0.010 0.000 1.362 239 L HN 0.257 nan 8.230 nan 0.000 0.451 240 C N 0.975 120.263 119.300 -0.020 0.000 3.008 240 C HA 0.742 5.202 4.460 0.000 0.000 0.336 240 C C 0.603 175.580 174.990 -0.022 0.000 3.964 240 C CA 0.013 59.019 59.018 -0.020 0.000 1.229 240 C CB 1.019 28.731 27.740 -0.047 0.000 4.350 240 C HN 0.970 nan 8.230 nan 0.000 0.390 241 G N 0.850 109.633 108.800 -0.029 0.000 2.467 241 G HA2 0.019 3.979 3.960 0.000 0.000 0.226 241 G HA3 0.019 3.979 3.960 0.000 0.000 0.226 241 G C -0.187 174.715 174.900 0.004 0.000 1.162 241 G CA 0.436 45.526 45.100 -0.016 0.000 0.838 241 G HN 0.717 nan 8.290 nan 0.000 0.498 242 S N -0.114 115.589 115.700 0.005 0.000 2.677 242 S HA 0.252 4.722 4.470 0.000 0.000 0.246 242 S C 1.857 176.502 174.600 0.076 0.000 1.005 242 S CA -0.209 58.016 58.200 0.042 0.000 1.062 242 S CB 0.271 63.502 63.200 0.051 0.000 0.778 242 S HN 0.491 nan 8.310 nan 0.000 0.461 243 R N 0.427 120.965 120.500 0.063 0.000 2.502 243 R HA 0.324 4.664 4.340 0.000 0.000 0.174 243 R C 1.106 177.442 176.300 0.059 0.000 1.201 243 R CA 0.396 56.548 56.100 0.085 0.000 1.151 243 R CB -0.783 29.578 30.300 0.101 0.000 1.202 243 R HN 0.149 nan 8.270 nan 0.000 0.509 244 S N 1.337 117.062 115.700 0.042 0.000 2.568 244 S HA 0.104 4.574 4.470 0.000 0.000 0.232 244 S C -0.629 173.986 174.600 0.025 0.000 0.975 244 S CA -0.098 58.121 58.200 0.032 0.000 0.949 244 S CB 0.375 63.591 63.200 0.026 0.000 0.829 244 S HN 0.210 nan 8.310 nan 0.000 0.479 245 E N 2.281 122.496 120.200 0.026 0.000 2.287 245 E HA -0.181 4.169 4.350 0.000 0.000 0.229 245 E C -0.335 176.274 176.600 0.013 0.000 1.194 245 E CA 0.079 56.492 56.400 0.021 0.000 0.704 245 E CB -1.884 27.829 29.700 0.021 0.000 1.216 245 E HN 0.515 nan 8.360 nan 0.000 0.381 246 N N 2.156 120.861 118.700 0.009 0.000 2.406 246 N HA -0.026 4.714 4.740 0.000 0.000 0.269 246 N C -0.434 175.078 175.510 0.002 0.000 1.210 246 N CA 0.406 53.458 53.050 0.003 0.000 0.966 246 N CB 0.362 38.847 38.487 -0.004 0.000 1.293 246 N HN 0.376 nan 8.380 nan 0.000 0.491 247 E N 1.654 121.856 120.200 0.004 0.000 2.199 247 E HA 0.456 4.806 4.350 0.000 0.000 0.269 247 E C -1.105 175.497 176.600 0.003 0.000 0.899 247 E CA -0.941 55.462 56.400 0.004 0.000 0.772 247 E CB 1.399 31.103 29.700 0.007 0.000 1.155 247 E HN 0.181 nan 8.360 nan 0.000 0.408 248 S N 1.770 117.471 115.700 0.002 0.000 2.600 248 S HA 0.141 4.611 4.470 0.000 0.000 0.300 248 S C 0.806 175.407 174.600 0.003 0.000 1.087 248 S CA -0.867 57.334 58.200 0.001 0.000 0.965 248 S CB 1.624 64.824 63.200 -0.000 0.000 1.089 248 S HN 0.667 nan 8.310 nan 0.000 0.496 249 E N 1.963 122.164 120.200 0.002 0.000 2.015 249 E HA -0.102 4.248 4.350 0.000 0.000 0.191 249 E C 1.571 178.173 176.600 0.003 0.000 0.991 249 E CA 1.213 57.614 56.400 0.002 0.000 0.802 249 E CB -0.461 29.240 29.700 0.002 0.000 0.759 249 E HN 0.613 nan 8.360 nan 0.000 0.447 250 A N 1.026 123.848 122.820 0.003 0.000 2.218 250 A HA 0.416 4.736 4.320 0.000 0.000 0.209 250 A C 2.203 179.792 177.584 0.008 0.000 1.168 250 A CA 0.763 52.803 52.037 0.005 0.000 0.804 250 A CB -0.169 18.833 19.000 0.004 0.000 0.834 250 A HN 0.282 nan 8.150 nan 0.000 0.482 251 A N 0.217 123.041 122.820 0.007 0.000 2.066 251 A HA -0.065 4.255 4.320 0.000 0.000 0.218 251 A C 2.118 179.712 177.584 0.016 0.000 1.157 251 A CA 1.234 53.277 52.037 0.010 0.000 0.670 251 A CB -0.404 18.599 19.000 0.004 0.000 0.804 251 A HN 0.516 nan 8.150 nan 0.000 0.453 252 R N -0.471 120.037 120.500 0.013 0.000 2.193 252 R HA 0.028 4.368 4.340 0.000 0.000 0.213 252 R C 2.114 178.422 176.300 0.013 0.000 1.055 252 R CA 1.082 57.190 56.100 0.013 0.000 0.995 252 R CB -0.200 30.105 30.300 0.008 0.000 0.893 252 R HN 0.514 nan 8.270 nan 0.000 0.459 253 R N 0.035 120.542 120.500 0.013 0.000 2.112 253 R HA 0.034 4.374 4.340 0.000 0.000 0.216 253 R C 2.103 178.417 176.300 0.023 0.000 1.080 253 R CA 0.352 56.459 56.100 0.011 0.000 0.996 253 R CB -0.003 30.302 30.300 0.007 0.000 0.902 253 R HN 0.161 nan 8.270 nan 0.000 0.449 254 I N 2.058 122.647 120.570 0.031 0.000 2.286 254 I HA -0.263 3.907 4.170 0.000 0.000 0.248 254 I C 2.154 178.325 176.117 0.090 0.000 1.115 254 I CA 1.448 62.778 61.300 0.049 0.000 1.392 254 I CB -0.641 37.380 38.000 0.035 0.000 1.065 254 I HN 0.239 nan 8.210 nan 0.000 0.418 255 K N 0.548 121.001 120.400 0.087 0.000 1.973 255 K HA -0.207 4.113 4.320 0.000 0.000 0.212 255 K C 1.906 178.569 176.600 0.105 0.000 1.047 255 K CA 2.624 58.995 56.287 0.140 0.000 0.937 255 K CB -0.325 32.228 32.500 0.088 0.000 0.721 255 K HN 0.396 nan 8.250 nan 0.000 0.440 256 T N -0.364 114.204 114.554 0.024 0.000 2.869 256 T HA -0.136 4.214 4.350 0.000 0.000 0.270 256 T C 1.605 176.276 174.700 -0.049 0.000 1.082 256 T CA 1.399 63.476 62.100 -0.038 0.000 1.123 256 T CB -0.286 68.561 68.868 -0.036 0.000 0.856 256 T HN 0.383 nan 8.240 nan 0.000 0.499 257 E N 0.449 120.656 120.200 0.011 0.000 2.051 257 E HA -0.081 4.269 4.350 0.000 0.000 0.192 257 E C 1.794 178.386 176.600 -0.013 0.000 0.991 257 E CA 1.477 57.880 56.400 0.005 0.000 0.799 257 E CB -0.257 29.473 29.700 0.050 0.000 0.748 257 E HN 0.728 nan 8.360 nan 0.000 0.449 258 F N 1.122 121.028 119.950 -0.072 0.000 2.270 258 F HA -0.017 4.506 4.527 -0.006 0.000 0.295 258 F C 1.946 177.666 175.800 -0.132 0.000 1.087 258 F CA 0.328 58.270 58.000 -0.097 0.000 1.365 258 F CB -0.291 38.747 39.000 0.064 0.000 1.056 258 F HN -0.063 nan 8.300 nan 0.000 0.506 259 L N 0.315 121.100 121.223 -0.730 0.000 2.349 259 L HA -0.079 4.261 4.340 0.000 0.000 0.220 259 L C 1.668 178.242 176.870 -0.494 0.000 1.130 259 L CA 1.306 55.677 54.840 -0.781 0.000 0.791 259 L CB -0.730 41.099 42.059 -0.384 0.000 0.918 259 L HN 0.161 nan 8.230 nan 0.000 0.444 260 V N -1.585 118.108 119.914 -0.367 0.000 2.672 260 V HA -0.075 4.045 4.120 0.000 0.000 0.242 260 V C 2.338 178.250 176.094 -0.304 0.000 1.059 260 V CA 0.687 62.827 62.300 -0.267 0.000 1.081 260 V CB -0.233 31.479 31.823 -0.185 0.000 0.752 260 V HN 0.364 nan 8.190 nan 0.000 0.472 261 Q N -0.440 119.119 119.800 -0.402 0.000 2.308 261 Q HA -0.200 4.140 4.340 0.000 0.000 0.209 261 Q C 2.204 177.970 176.000 -0.390 0.000 0.985 261 Q CA 1.238 56.718 55.803 -0.539 0.000 0.881 261 Q CB -0.396 27.660 28.738 -1.137 0.000 0.917 261 Q HN 0.453 nan 8.270 nan 0.000 0.443 262 M N 0.152 119.553 119.600 -0.331 0.000 2.195 262 M HA -0.209 4.271 4.480 0.000 0.000 0.260 262 M C 1.528 177.763 176.300 -0.108 0.000 1.066 262 M CA 1.746 56.933 55.300 -0.187 0.000 1.089 262 M CB -0.423 32.014 32.600 -0.273 0.000 1.377 262 M HN 0.203 nan 8.290 nan 0.000 0.411 263 Q N -0.874 118.849 119.800 -0.128 0.000 2.389 263 Q HA 0.390 4.730 4.340 0.000 0.000 0.201 263 Q C 0.692 176.650 176.000 -0.071 0.000 0.956 263 Q CA 0.689 56.447 55.803 -0.076 0.000 0.871 263 Q CB -0.159 28.535 28.738 -0.075 0.000 0.990 263 Q HN 0.538 nan 8.270 nan 0.000 0.554 264 G N 0.889 109.628 108.800 -0.103 0.000 3.138 264 G HA2 -0.169 3.791 3.960 0.000 0.000 0.685 264 G HA3 -0.169 3.791 3.960 0.000 0.000 0.685 264 G C 0.657 175.524 174.900 -0.056 0.000 0.995 264 G CA -0.034 45.012 45.100 -0.091 0.000 0.849 264 G HN 0.536 nan 8.290 nan 0.000 0.537 265 V N 1.295 121.177 119.914 -0.053 0.000 2.287 265 V HA 0.114 4.234 4.120 0.000 0.000 0.248 265 V C 2.201 178.281 176.094 -0.023 0.000 1.053 265 V CA 2.402 64.680 62.300 -0.036 0.000 1.027 265 V CB -0.899 30.904 31.823 -0.034 0.000 0.646 265 V HN 2.134 nan 8.190 nan 0.000 0.447 266 G N 1.506 110.293 108.800 -0.023 0.000 3.506 266 G HA2 0.444 4.404 3.960 0.000 0.000 0.268 266 G HA3 0.444 4.404 3.960 0.000 0.000 0.268 266 G C 0.045 174.941 174.900 -0.006 0.000 0.959 266 G CA -0.212 44.881 45.100 -0.011 0.000 1.823 266 G HN 0.453 nan 8.290 nan 0.000 0.615 267 V N 1.618 121.529 119.914 -0.004 0.000 3.050 267 V HA -0.210 3.910 4.120 0.000 0.000 0.283 267 V C 0.941 177.045 176.094 0.017 0.000 1.384 267 V CA 1.088 63.391 62.300 0.004 0.000 1.419 267 V CB -0.195 31.634 31.823 0.012 0.000 0.820 267 V HN 0.844 nan 8.190 nan 0.000 0.463 268 D N 2.738 123.153 120.400 0.025 0.000 2.676 268 D HA 0.013 4.653 4.640 0.000 0.000 0.239 268 D C 1.117 177.451 176.300 0.058 0.000 1.213 268 D CA -0.093 53.936 54.000 0.048 0.000 0.835 268 D CB -0.548 40.296 40.800 0.073 0.000 1.009 268 D HN 0.568 nan 8.370 nan 0.000 0.479 269 N N 0.784 119.512 118.700 0.047 0.000 2.334 269 N HA -0.188 4.552 4.740 0.000 0.000 0.187 269 N C 0.046 175.591 175.510 0.058 0.000 1.016 269 N CA 0.641 53.722 53.050 0.051 0.000 0.879 269 N CB -0.130 38.382 38.487 0.042 0.000 0.965 269 N HN 0.139 nan 8.380 nan 0.000 0.438 270 D N -0.873 119.560 120.400 0.055 0.000 2.351 270 D HA -0.041 4.599 4.640 0.000 0.000 0.232 270 D C 0.549 176.886 176.300 0.062 0.000 1.275 270 D CA 1.009 55.042 54.000 0.054 0.000 0.882 270 D CB 0.094 40.924 40.800 0.050 0.000 1.221 270 D HN 0.335 nan 8.370 nan 0.000 0.485 271 G N 1.007 109.841 108.800 0.057 0.000 3.008 271 G HA2 0.308 4.268 3.960 0.000 0.000 0.272 271 G HA3 0.308 4.268 3.960 0.000 0.000 0.272 271 G C 0.103 175.042 174.900 0.065 0.000 0.764 271 G CA -0.146 44.987 45.100 0.056 0.000 2.029 271 G HN 0.343 nan 8.290 nan 0.000 0.587 272 I N 2.247 122.865 120.570 0.079 0.000 2.439 272 I HA 0.575 4.745 4.170 0.000 0.000 0.285 272 I C -1.647 174.544 176.117 0.123 0.000 1.021 272 I CA -0.898 60.454 61.300 0.087 0.000 1.091 272 I CB 1.751 39.796 38.000 0.074 0.000 1.242 272 I HN -0.060 nan 8.210 nan 0.000 0.439 273 L N 7.687 128.991 121.223 0.135 0.000 2.346 273 L HA 0.581 4.921 4.340 0.000 0.000 0.274 273 L C -0.308 176.684 176.870 0.202 0.000 1.007 273 L CA -0.776 54.172 54.840 0.179 0.000 0.818 273 L CB 1.848 44.008 42.059 0.169 0.000 1.284 273 L HN 0.277 nan 8.230 nan 0.000 0.424 274 V N 3.714 123.794 119.914 0.277 0.000 2.384 274 V HA 0.438 4.558 4.120 0.000 0.000 0.287 274 V C -0.059 176.230 176.094 0.326 0.000 1.020 274 V CA -0.526 61.965 62.300 0.318 0.000 0.850 274 V CB 1.529 33.625 31.823 0.455 0.000 0.987 274 V HN 0.492 nan 8.190 nan 0.000 0.436 275 L N 4.131 125.510 121.223 0.261 0.000 2.309 275 L HA 0.823 5.163 4.340 0.000 0.000 0.282 275 L C 0.605 177.581 176.870 0.177 0.000 1.036 275 L CA -0.147 54.828 54.840 0.225 0.000 0.806 275 L CB 1.753 44.029 42.059 0.362 0.000 1.220 275 L HN 0.790 nan 8.230 nan 0.000 0.429 276 G N 2.135 110.888 108.800 -0.078 0.000 2.566 276 G HA2 0.709 4.669 3.960 0.000 0.000 0.311 276 G HA3 0.709 4.669 3.960 0.000 0.000 0.311 276 G C -1.306 173.583 174.900 -0.019 0.000 1.322 276 G CA -0.334 44.684 45.100 -0.136 0.000 0.969 276 G HN 0.733 nan 8.290 nan 0.000 0.490 277 A N 1.039 123.880 122.820 0.035 0.000 2.330 277 A HA 0.967 5.287 4.320 0.000 0.000 0.329 277 A C -0.076 177.491 177.584 -0.028 0.000 1.135 277 A CA -0.637 51.452 52.037 0.085 0.000 0.817 277 A CB 2.204 21.353 19.000 0.247 0.000 1.269 277 A HN 1.532 nan 8.150 nan 0.000 0.469 278 T N -0.116 114.422 114.554 -0.025 0.000 3.128 278 T HA 0.308 4.658 4.350 0.000 0.000 0.363 278 T C -0.758 173.886 174.700 -0.094 0.000 1.610 278 T CA -0.603 61.436 62.100 -0.101 0.000 1.126 278 T CB 0.719 69.480 68.868 -0.179 0.000 1.416 278 T HN 0.558 nan 8.240 nan 0.000 0.480 279 N N 2.309 120.919 118.700 -0.151 0.000 2.250 279 N HA 0.239 4.979 4.740 0.000 0.000 0.190 279 N C 0.644 175.996 175.510 -0.263 0.000 1.116 279 N CA 0.316 53.295 53.050 -0.119 0.000 0.881 279 N CB 0.769 39.208 38.487 -0.080 0.000 1.006 279 N HN 0.801 nan 8.380 nan 0.000 0.491 280 I N -1.279 118.976 120.570 -0.524 0.000 2.925 280 I HA 0.383 4.553 4.170 0.000 0.000 0.296 280 I C -2.208 173.218 176.117 -1.150 0.000 1.413 280 I CA -1.692 58.896 61.300 -1.188 0.000 0.932 280 I CB 1.774 39.185 38.000 -0.981 0.000 1.873 280 I HN -0.316 nan 8.210 nan 0.000 0.619 281 P HA -0.131 nan 4.420 nan 0.000 0.221 281 P C 1.311 177.986 177.300 -1.042 0.000 1.150 281 P CA 1.344 63.821 63.100 -1.038 0.000 0.800 281 P CB -0.027 30.805 31.700 -1.446 0.000 0.787 282 W N 1.707 122.594 121.300 -0.687 0.000 2.392 282 W HA -0.038 4.624 4.660 0.003 0.000 0.279 282 W C 1.564 177.947 176.519 -0.227 0.000 1.225 282 W CA 0.984 58.099 57.345 -0.384 0.000 1.233 282 W CB -1.973 27.395 29.460 -0.153 0.000 1.122 282 W HN -0.171 nan 8.180 nan 0.000 0.561 283 V N 0.130 119.706 119.914 -0.563 0.000 3.510 283 V HA 0.144 4.264 4.120 0.000 0.000 0.270 283 V C 0.834 176.810 176.094 -0.196 0.000 1.201 283 V CA -0.152 61.977 62.300 -0.286 0.000 1.166 283 V CB -1.193 30.407 31.823 -0.372 0.000 0.825 283 V HN 0.230 nan 8.190 nan 0.000 0.484 284 L N 1.034 122.118 121.223 -0.232 0.000 2.436 284 L HA 0.391 4.731 4.340 0.000 0.000 0.265 284 L C 0.308 177.173 176.870 -0.008 0.000 1.168 284 L CA -0.083 54.685 54.840 -0.119 0.000 0.815 284 L CB 0.713 42.693 42.059 -0.132 0.000 1.109 284 L HN 0.192 nan 8.230 nan 0.000 0.462 285 D N 0.551 120.973 120.400 0.037 0.000 2.295 285 D HA 0.091 4.731 4.640 0.000 0.000 0.248 285 D C 0.964 177.327 176.300 0.105 0.000 1.154 285 D CA -0.044 53.999 54.000 0.071 0.000 0.857 285 D CB 1.542 42.376 40.800 0.056 0.000 1.117 285 D HN 0.433 nan 8.370 nan 0.000 0.468 286 S N 2.539 118.328 115.700 0.148 0.000 2.428 286 S HA -0.292 4.178 4.470 0.000 0.000 0.240 286 S C 1.922 176.579 174.600 0.095 0.000 1.036 286 S CA 1.332 59.639 58.200 0.178 0.000 1.009 286 S CB -0.100 63.202 63.200 0.171 0.000 0.803 286 S HN 0.671 nan 8.310 nan 0.000 0.486 287 A N 1.894 124.746 122.820 0.052 0.000 1.865 287 A HA -0.094 4.226 4.320 0.000 0.000 0.217 287 A C 2.059 179.618 177.584 -0.042 0.000 1.191 287 A CA 1.547 53.580 52.037 -0.007 0.000 0.623 287 A CB -0.510 18.477 19.000 -0.021 0.000 0.826 287 A HN 0.451 nan 8.150 nan 0.000 0.444 288 I N -0.803 119.769 120.570 0.003 0.000 2.296 288 I HA -0.093 4.077 4.170 0.000 0.000 0.242 288 I C 2.495 178.625 176.117 0.021 0.000 1.087 288 I CA 1.257 62.554 61.300 -0.004 0.000 1.393 288 I CB -1.430 36.681 38.000 0.184 0.000 1.093 288 I HN 0.427 nan 8.210 nan 0.000 0.421 289 R N 2.204 122.793 120.500 0.149 0.000 2.140 289 R HA -0.192 4.148 4.340 0.000 0.000 0.250 289 R C 1.824 178.246 176.300 0.204 0.000 1.150 289 R CA 1.642 57.893 56.100 0.252 0.000 0.966 289 R CB -0.328 30.126 30.300 0.256 0.000 0.869 289 R HN 0.338 nan 8.270 nan 0.000 0.445 290 R N 0.094 120.659 120.500 0.110 0.000 2.325 290 R HA 0.043 4.383 4.340 0.000 0.000 0.214 290 R C 0.856 177.149 176.300 -0.011 0.000 0.961 290 R CA 0.157 56.297 56.100 0.067 0.000 1.086 290 R CB 0.191 30.523 30.300 0.053 0.000 1.037 290 R HN 0.038 nan 8.270 nan 0.000 0.493 291 R N -0.786 119.641 120.500 -0.121 0.000 2.509 291 R HA 0.207 4.547 4.340 0.000 0.000 0.300 291 R C -0.723 175.417 176.300 -0.266 0.000 0.985 291 R CA 0.199 56.163 56.100 -0.227 0.000 1.092 291 R CB 0.517 30.595 30.300 -0.370 0.000 1.237 291 R HN -0.019 nan 8.270 nan 0.000 0.546 292 F N 0.028 120.028 119.950 0.083 0.000 2.443 292 F HA 0.225 4.751 4.527 -0.002 0.000 0.369 292 F C 0.642 176.427 175.800 -0.025 0.000 1.090 292 F CA -0.740 57.299 58.000 0.064 0.000 1.129 292 F CB 1.731 40.794 39.000 0.105 0.000 1.367 292 F HN -0.046 nan 8.300 nan 0.000 0.465 293 E N 0.580 120.803 120.200 0.039 0.000 2.152 293 E HA -0.116 4.234 4.350 0.000 0.000 0.192 293 E C 0.453 176.724 176.600 -0.548 0.000 0.983 293 E CA 0.739 56.998 56.400 -0.234 0.000 0.818 293 E CB 0.123 29.630 29.700 -0.323 0.000 0.758 293 E HN 0.115 nan 8.360 nan 0.000 0.467 294 K N 1.461 121.513 120.400 -0.581 0.000 2.293 294 K HA 0.218 4.538 4.320 0.000 0.000 0.267 294 K C -0.915 175.612 176.600 -0.122 0.000 1.010 294 K CA -0.664 55.285 56.287 -0.563 0.000 0.875 294 K CB 0.612 32.768 32.500 -0.574 0.000 1.106 294 K HN 0.003 nan 8.250 nan 0.000 0.450 295 R N 4.508 125.002 120.500 -0.011 0.000 2.599 295 R HA 0.599 4.939 4.340 0.000 0.000 0.295 295 R C -0.966 175.469 176.300 0.225 0.000 0.963 295 R CA -0.711 55.514 56.100 0.207 0.000 0.883 295 R CB 1.014 31.535 30.300 0.368 0.000 1.171 295 R HN 0.483 nan 8.270 nan 0.000 0.450 296 I N 3.049 123.717 120.570 0.164 0.000 2.509 296 I HA 0.305 4.475 4.170 0.000 0.000 0.293 296 I C -1.016 174.883 176.117 -0.365 0.000 1.020 296 I CA -1.358 59.929 61.300 -0.022 0.000 1.088 296 I CB 1.937 39.919 38.000 -0.030 0.000 1.267 296 I HN 0.618 nan 8.210 nan 0.000 0.430 297 Y N 6.718 126.684 120.300 -0.557 0.000 2.310 297 Y HA 0.487 5.037 4.550 -0.000 0.000 0.326 297 Y C -0.495 175.185 175.900 -0.367 0.000 1.151 297 Y CA -0.527 57.099 58.100 -0.790 0.000 1.195 297 Y CB 0.941 39.092 38.460 -0.515 0.000 1.210 297 Y HN 0.277 nan 8.280 nan 0.000 0.483 298 I N 8.813 128.781 120.570 -1.005 0.000 2.464 298 I HA 0.243 4.413 4.170 0.000 0.000 0.277 298 I C -2.422 173.281 176.117 -0.690 0.000 1.040 298 I CA -2.670 58.290 61.300 -0.568 0.000 1.153 298 I CB 0.794 38.578 38.000 -0.360 0.000 1.274 298 I HN 0.488 nan 8.210 nan 0.000 0.469 299 P HA 0.183 nan 4.420 nan 0.000 0.275 299 P C -0.263 177.027 177.300 -0.017 0.000 1.266 299 P CA -0.483 62.608 63.100 -0.016 0.000 0.793 299 P CB 1.325 33.177 31.700 0.254 0.000 1.074 300 L N 1.991 123.247 121.223 0.054 0.000 2.410 300 L HA 0.217 4.557 4.340 0.000 0.000 0.273 300 L C -1.330 175.554 176.870 0.024 0.000 1.152 300 L CA -1.831 53.029 54.840 0.034 0.000 0.855 300 L CB -0.259 41.836 42.059 0.059 0.000 1.129 300 L HN 0.345 nan 8.230 nan 0.000 0.463 301 P HA -0.016 nan 4.420 nan 0.000 0.265 301 P C -0.603 176.661 177.300 -0.060 0.000 1.187 301 P CA 0.163 63.241 63.100 -0.038 0.000 0.766 301 P CB 0.755 32.432 31.700 -0.037 0.000 0.820 302 E N 0.985 121.088 120.200 -0.161 0.000 2.359 302 E HA 0.303 4.653 4.350 0.000 0.000 0.255 302 E C 1.462 177.902 176.600 -0.266 0.000 1.191 302 E CA -0.687 55.600 56.400 -0.189 0.000 0.952 302 E CB 0.630 30.200 29.700 -0.217 0.000 1.152 302 E HN 0.438 nan 8.360 nan 0.000 0.496 303 A N 1.341 124.069 122.820 -0.154 0.000 1.862 303 A HA -0.329 3.991 4.320 0.000 0.000 0.217 303 A C 1.970 179.487 177.584 -0.112 0.000 1.251 303 A CA 2.788 54.783 52.037 -0.071 0.000 0.673 303 A CB -1.819 17.195 19.000 0.024 0.000 0.843 303 A HN 0.895 nan 8.150 nan 0.000 0.458 304 H N -0.982 118.116 119.070 0.046 0.000 2.400 304 H HA -0.017 4.539 4.556 0.000 0.000 0.295 304 H C 1.896 177.249 175.328 0.042 0.000 1.118 304 H CA 2.207 58.279 56.048 0.040 0.000 1.256 304 H CB -0.884 28.893 29.762 0.024 0.000 1.365 304 H HN 0.462 nan 8.280 nan 0.000 0.502 305 A N 1.443 124.031 122.820 -0.386 0.000 1.898 305 A HA -0.141 4.179 4.320 0.000 0.000 0.216 305 A C 2.459 180.013 177.584 -0.050 0.000 1.181 305 A CA 1.470 53.418 52.037 -0.149 0.000 0.620 305 A CB -0.498 18.354 19.000 -0.247 0.000 0.819 305 A HN 0.482 nan 8.150 nan 0.000 0.442 306 R N -0.421 120.059 120.500 -0.034 0.000 2.096 306 R HA -0.098 4.242 4.340 0.000 0.000 0.229 306 R C 2.563 178.992 176.300 0.215 0.000 1.134 306 R CA 1.306 57.451 56.100 0.074 0.000 0.917 306 R CB -0.829 29.556 30.300 0.142 0.000 0.832 306 R HN 0.463 nan 8.270 nan 0.000 0.430 307 A N 1.659 124.629 122.820 0.249 0.000 1.923 307 A HA -0.332 3.988 4.320 0.000 0.000 0.222 307 A C 2.467 180.170 177.584 0.199 0.000 1.258 307 A CA 2.612 54.826 52.037 0.295 0.000 0.670 307 A CB -1.179 17.929 19.000 0.179 0.000 0.834 307 A HN 0.534 nan 8.150 nan 0.000 0.470 308 A N -1.170 121.687 122.820 0.062 0.000 1.940 308 A HA -0.141 4.179 4.320 0.000 0.000 0.219 308 A C 2.264 179.782 177.584 -0.110 0.000 1.176 308 A CA 1.995 54.001 52.037 -0.052 0.000 0.631 308 A CB -0.580 18.402 19.000 -0.030 0.000 0.814 308 A HN 0.602 nan 8.150 nan 0.000 0.446 309 M N -1.944 117.590 119.600 -0.110 0.000 2.202 309 M HA -0.120 4.360 4.480 0.000 0.000 0.262 309 M C 1.948 178.093 176.300 -0.258 0.000 1.063 309 M CA 1.478 56.608 55.300 -0.284 0.000 1.097 309 M CB -0.509 31.945 32.600 -0.244 0.000 1.382 309 M HN 0.471 nan 8.290 nan 0.000 0.413 310 F N 0.057 120.011 119.950 0.008 0.000 2.113 310 F HA -0.179 4.348 4.527 0.001 0.000 0.297 310 F C 2.761 178.611 175.800 0.083 0.000 1.103 310 F CA 1.611 59.696 58.000 0.141 0.000 1.248 310 F CB -0.444 38.731 39.000 0.291 0.000 0.999 310 F HN 0.081 nan 8.300 nan 0.000 0.475 311 R N 0.715 121.166 120.500 -0.081 0.000 2.081 311 R HA -0.145 4.195 4.340 0.000 0.000 0.235 311 R C 2.097 178.276 176.300 -0.202 0.000 1.131 311 R CA 1.301 57.112 56.100 -0.482 0.000 0.960 311 R CB -0.508 29.225 30.300 -0.946 0.000 0.856 311 R HN 0.317 nan 8.270 nan 0.000 0.436 312 L N -0.384 120.706 121.223 -0.222 0.000 1.976 312 L HA -0.202 4.138 4.340 0.000 0.000 0.209 312 L C 2.376 179.142 176.870 -0.173 0.000 1.071 312 L CA 1.973 56.675 54.840 -0.231 0.000 0.746 312 L CB -0.591 41.263 42.059 -0.342 0.000 0.890 312 L HN 0.386 nan 8.230 nan 0.000 0.432 313 H N -1.253 117.788 119.070 -0.048 0.000 2.421 313 H HA -0.174 4.382 4.556 0.000 0.000 0.298 313 H C 2.056 177.389 175.328 0.009 0.000 1.087 313 H CA 0.619 56.642 56.048 -0.042 0.000 1.330 313 H CB 0.155 29.862 29.762 -0.092 0.000 1.388 313 H HN 0.115 nan 8.280 nan 0.000 0.526 314 L N 0.628 121.948 121.223 0.160 0.000 2.127 314 L HA -0.099 4.241 4.340 0.000 0.000 0.211 314 L C 1.515 178.445 176.870 0.100 0.000 1.089 314 L CA 1.805 56.742 54.840 0.161 0.000 0.757 314 L CB -1.397 40.804 42.059 0.237 0.000 0.899 314 L HN 0.589 nan 8.230 nan 0.000 0.434 315 G N -0.569 108.267 108.800 0.059 0.000 2.566 315 G HA2 -0.375 3.585 3.960 0.000 0.000 0.280 315 G HA3 -0.375 3.585 3.960 0.000 0.000 0.280 315 G C 0.550 175.471 174.900 0.035 0.000 1.225 315 G CA 0.839 45.960 45.100 0.034 0.000 0.966 315 G HN 0.696 nan 8.290 nan 0.000 0.560 316 S N -0.693 115.025 115.700 0.031 0.000 2.583 316 S HA 0.497 4.967 4.470 0.000 0.000 0.239 316 S C 0.643 175.265 174.600 0.036 0.000 0.966 316 S CA 0.939 59.157 58.200 0.029 0.000 0.973 316 S CB 0.349 63.560 63.200 0.018 0.000 0.794 316 S HN 0.880 nan 8.310 nan 0.000 0.463 317 T N 3.430 118.012 114.554 0.047 0.000 2.910 317 T HA 0.199 4.549 4.350 0.000 0.000 0.293 317 T C 0.105 174.837 174.700 0.053 0.000 1.015 317 T CA -0.314 61.813 62.100 0.046 0.000 1.094 317 T CB 0.660 69.558 68.868 0.050 0.000 0.968 317 T HN 0.257 nan 8.240 nan 0.000 0.521 318 Q N 3.417 123.243 119.800 0.042 0.000 2.264 318 Q HA 0.080 4.420 4.340 0.000 0.000 0.296 318 Q C 0.421 176.450 176.000 0.048 0.000 1.103 318 Q CA 0.650 56.477 55.803 0.041 0.000 0.967 318 Q CB -0.010 28.747 28.738 0.031 0.000 1.090 318 Q HN 0.892 nan 8.270 nan 0.000 0.379 319 N N -0.813 117.919 118.700 0.055 0.000 3.621 319 N HA 0.448 5.188 4.740 0.000 0.000 0.345 319 N C -0.687 174.850 175.510 0.044 0.000 1.646 319 N CA -0.416 52.667 53.050 0.055 0.000 0.731 319 N CB 0.865 39.402 38.487 0.082 0.000 2.435 319 N HN 0.227 nan 8.380 nan 0.000 0.613 320 S N -0.895 114.825 115.700 0.033 0.000 2.885 320 S HA 0.238 4.708 4.470 0.000 0.000 0.238 320 S C -0.947 173.644 174.600 -0.015 0.000 0.766 320 S CA -0.723 57.489 58.200 0.020 0.000 1.089 320 S CB -0.575 62.636 63.200 0.017 0.000 1.396 320 S HN 0.386 nan 8.310 nan 0.000 0.509 321 L N 3.382 124.575 121.223 -0.049 0.000 2.290 321 L HA 0.513 4.853 4.340 0.000 0.000 0.284 321 L C 0.964 177.751 176.870 -0.138 0.000 1.078 321 L CA -0.144 54.561 54.840 -0.224 0.000 0.815 321 L CB 1.262 42.978 42.059 -0.573 0.000 1.162 321 L HN 0.553 nan 8.230 nan 0.000 0.435 322 T N -1.623 112.847 114.554 -0.140 0.000 2.874 322 T HA 0.125 4.475 4.350 0.000 0.000 0.281 322 T C 0.953 175.681 174.700 0.046 0.000 0.994 322 T CA -0.621 61.474 62.100 -0.008 0.000 1.015 322 T CB 2.008 70.869 68.868 -0.012 0.000 1.028 322 T HN 0.606 nan 8.240 nan 0.000 0.523 323 E N 1.502 121.803 120.200 0.170 0.000 2.070 323 E HA -0.174 4.176 4.350 0.000 0.000 0.197 323 E C 2.274 178.957 176.600 0.138 0.000 1.004 323 E CA 2.128 58.673 56.400 0.243 0.000 0.805 323 E CB -1.043 28.741 29.700 0.140 0.000 0.744 323 E HN 0.834 nan 8.360 nan 0.000 0.451 324 A N 0.584 123.432 122.820 0.046 0.000 2.032 324 A HA -0.235 4.085 4.320 0.000 0.000 0.221 324 A C 1.876 179.426 177.584 -0.057 0.000 1.165 324 A CA 1.972 54.009 52.037 0.001 0.000 0.645 324 A CB -0.695 18.296 19.000 -0.015 0.000 0.807 324 A HN 0.345 nan 8.150 nan 0.000 0.453 325 D N -0.813 119.508 120.400 -0.132 0.000 2.097 325 D HA -0.092 4.548 4.640 0.000 0.000 0.197 325 D C 1.654 177.759 176.300 -0.324 0.000 0.984 325 D CA 1.108 54.939 54.000 -0.282 0.000 0.826 325 D CB -0.454 40.087 40.800 -0.431 0.000 0.973 325 D HN 0.539 nan 8.370 nan 0.000 0.460 326 F N 0.969 120.864 119.950 -0.092 0.000 2.102 326 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 326 F C 2.720 178.456 175.800 -0.108 0.000 1.105 326 F CA 0.867 58.806 58.000 -0.101 0.000 1.239 326 F CB -0.303 38.692 39.000 -0.009 0.000 0.991 326 F HN -0.127 nan 8.300 nan 0.000 0.474 327 Q N 0.344 120.217 119.800 0.122 0.000 2.096 327 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 327 Q C 2.156 178.139 176.000 -0.028 0.000 0.982 327 Q CA 1.779 57.616 55.803 0.056 0.000 0.850 327 Q CB -0.375 28.393 28.738 0.051 0.000 0.901 327 Q HN 0.443 nan 8.270 nan 0.000 0.422 328 E N -0.386 119.762 120.200 -0.086 0.000 2.110 328 E HA -0.187 4.163 4.350 0.000 0.000 0.193 328 E C 1.785 178.263 176.600 -0.203 0.000 0.988 328 E CA 0.894 57.213 56.400 -0.134 0.000 0.804 328 E CB -0.068 29.537 29.700 -0.159 0.000 0.745 328 E HN 0.362 nan 8.360 nan 0.000 0.458 329 L N -0.120 120.916 121.223 -0.312 0.000 2.046 329 L HA -0.103 4.237 4.340 0.000 0.000 0.208 329 L C 2.625 179.272 176.870 -0.372 0.000 1.077 329 L CA 1.130 55.648 54.840 -0.537 0.000 0.747 329 L CB -0.641 40.790 42.059 -1.047 0.000 0.896 329 L HN 0.262 nan 8.230 nan 0.000 0.432 330 G N 0.106 108.809 108.800 -0.162 0.000 2.446 330 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 330 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 330 G C 1.718 176.612 174.900 -0.010 0.000 1.168 330 G CA 0.910 46.022 45.100 0.019 0.000 0.771 330 G HN 0.335 nan 8.290 nan 0.000 0.551 331 R N 0.232 120.708 120.500 -0.041 0.000 2.096 331 R HA -0.037 4.303 4.340 0.000 0.000 0.235 331 R C 2.296 178.569 176.300 -0.045 0.000 1.127 331 R CA 1.275 57.357 56.100 -0.030 0.000 0.968 331 R CB -0.115 30.163 30.300 -0.037 0.000 0.861 331 R HN 0.108 nan 8.270 nan 0.000 0.440 332 K N 0.368 120.707 120.400 -0.102 0.000 2.062 332 K HA -0.049 4.271 4.320 0.000 0.000 0.205 332 K C 1.546 178.076 176.600 -0.117 0.000 1.051 332 K CA 1.727 57.945 56.287 -0.115 0.000 0.941 332 K CB -0.426 31.963 32.500 -0.185 0.000 0.719 332 K HN 0.388 nan 8.250 nan 0.000 0.440 333 T N 0.732 115.180 114.554 -0.175 0.000 3.609 333 T HA -0.003 4.347 4.350 0.000 0.000 0.245 333 T C 0.224 174.994 174.700 0.118 0.000 0.980 333 T CA -0.447 61.465 62.100 -0.315 0.000 0.940 333 T CB -0.565 68.155 68.868 -0.247 0.000 1.105 333 T HN -0.061 nan 8.240 nan 0.000 0.627 334 D N 1.510 122.007 120.400 0.160 0.000 2.451 334 D HA 0.209 4.849 4.640 0.000 0.000 0.254 334 D C 1.480 177.933 176.300 0.255 0.000 1.204 334 D CA 1.624 55.727 54.000 0.172 0.000 0.896 334 D CB -0.190 40.677 40.800 0.110 0.000 1.136 334 D HN 0.592 nan 8.370 nan 0.000 0.499 335 G N 3.147 112.065 108.800 0.196 0.000 2.175 335 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 335 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 335 G C 0.083 175.059 174.900 0.126 0.000 0.982 335 G CA 0.166 45.345 45.100 0.131 0.000 0.641 335 G HN 0.509 nan 8.290 nan 0.000 0.527 336 Y N 1.670 121.987 120.300 0.029 0.000 2.300 336 Y HA 0.580 5.130 4.550 0.000 0.000 0.328 336 Y C 1.207 177.108 175.900 0.001 0.000 1.270 336 Y CA -0.177 57.936 58.100 0.021 0.000 1.352 336 Y CB 1.181 39.666 38.460 0.041 0.000 1.286 336 Y HN 0.361 nan 8.280 nan 0.000 0.536 337 S N -0.071 115.702 115.700 0.121 0.000 2.738 337 S HA 0.458 4.928 4.470 0.000 0.000 0.284 337 S C 1.310 175.926 174.600 0.026 0.000 1.146 337 S CA -0.231 57.997 58.200 0.046 0.000 0.997 337 S CB 1.142 64.346 63.200 0.005 0.000 1.081 337 S HN 0.865 nan 8.310 nan 0.000 0.553 338 G N 0.126 108.914 108.800 -0.020 0.000 2.421 338 G HA2 0.129 4.089 3.960 0.000 0.000 0.217 338 G HA3 0.129 4.089 3.960 0.000 0.000 0.217 338 G C 1.487 176.333 174.900 -0.092 0.000 1.143 338 G CA 0.664 45.729 45.100 -0.058 0.000 0.784 338 G HN 1.061 nan 8.290 nan 0.000 0.541 339 A N 1.173 123.945 122.820 -0.080 0.000 1.968 339 A HA 0.036 4.356 4.320 0.000 0.000 0.217 339 A C 2.007 179.539 177.584 -0.087 0.000 1.169 339 A CA 1.967 53.941 52.037 -0.105 0.000 0.638 339 A CB -0.286 18.670 19.000 -0.074 0.000 0.812 339 A HN 0.290 nan 8.150 nan 0.000 0.446 340 D N 0.307 120.693 120.400 -0.022 0.000 2.084 340 D HA -0.144 4.496 4.640 0.000 0.000 0.194 340 D C 1.731 178.044 176.300 0.021 0.000 0.990 340 D CA 1.407 55.437 54.000 0.050 0.000 0.826 340 D CB -0.330 40.575 40.800 0.174 0.000 0.971 340 D HN 0.499 nan 8.370 nan 0.000 0.453 341 I N 0.190 120.727 120.570 -0.055 0.000 2.208 341 I HA -0.273 3.897 4.170 0.000 0.000 0.245 341 I C 2.396 178.343 176.117 -0.283 0.000 1.097 341 I CA 0.967 62.113 61.300 -0.256 0.000 1.363 341 I CB -0.277 37.406 38.000 -0.529 0.000 1.051 341 I HN -0.021 nan 8.210 nan 0.000 0.413 342 S N 0.684 116.189 115.700 -0.324 0.000 2.399 342 S HA -0.126 4.344 4.470 0.000 0.000 0.231 342 S C 2.041 176.465 174.600 -0.293 0.000 1.022 342 S CA 0.989 58.872 58.200 -0.528 0.000 0.983 342 S CB -0.130 62.659 63.200 -0.685 0.000 0.803 342 S HN 0.250 nan 8.310 nan 0.000 0.480 343 I N 1.370 121.837 120.570 -0.171 0.000 2.353 343 I HA -0.064 4.106 4.170 0.000 0.000 0.248 343 I C 2.095 178.184 176.117 -0.046 0.000 1.119 343 I CA 0.953 62.198 61.300 -0.091 0.000 1.417 343 I CB -0.968 37.004 38.000 -0.046 0.000 1.078 343 I HN 0.380 nan 8.210 nan 0.000 0.421 344 I N -0.035 120.519 120.570 -0.027 0.000 2.110 344 I HA -0.261 3.909 4.170 0.000 0.000 0.236 344 I C 2.569 178.714 176.117 0.045 0.000 1.068 344 I CA 1.121 62.447 61.300 0.042 0.000 1.333 344 I CB -0.447 37.624 38.000 0.118 0.000 1.054 344 I HN -0.051 nan 8.210 nan 0.000 0.402 345 V N 1.020 120.953 119.914 0.032 0.000 2.252 345 V HA -0.337 3.783 4.120 0.000 0.000 0.249 345 V C 2.602 178.709 176.094 0.022 0.000 1.056 345 V CA 2.248 64.589 62.300 0.068 0.000 1.022 345 V CB -0.882 30.985 31.823 0.073 0.000 0.641 345 V HN 0.419 nan 8.190 nan 0.000 0.445 346 R N 0.610 121.086 120.500 -0.040 0.000 2.185 346 R HA -0.215 4.125 4.340 0.000 0.000 0.247 346 R C 1.786 178.080 176.300 -0.011 0.000 1.159 346 R CA 2.193 58.271 56.100 -0.037 0.000 0.988 346 R CB -0.816 29.440 30.300 -0.074 0.000 0.871 346 R HN 0.707 nan 8.270 nan 0.000 0.458 347 D N -0.949 119.452 120.400 0.001 0.000 2.107 347 D HA 0.028 4.668 4.640 0.000 0.000 0.204 347 D C 1.738 178.052 176.300 0.024 0.000 0.978 347 D CA 1.790 55.797 54.000 0.012 0.000 0.852 347 D CB -0.368 40.444 40.800 0.019 0.000 1.008 347 D HN 0.186 nan 8.370 nan 0.000 0.458 348 A N 0.407 123.251 122.820 0.041 0.000 1.917 348 A HA -0.174 4.146 4.320 0.000 0.000 0.219 348 A C 2.257 179.866 177.584 0.042 0.000 1.182 348 A CA 1.709 53.774 52.037 0.047 0.000 0.633 348 A CB -1.185 17.855 19.000 0.067 0.000 0.819 348 A HN 0.416 nan 8.150 nan 0.000 0.448 349 L N -1.699 119.551 121.223 0.045 0.000 2.129 349 L HA -0.142 4.198 4.340 0.000 0.000 0.212 349 L C 2.248 179.130 176.870 0.021 0.000 1.087 349 L CA 2.359 57.222 54.840 0.039 0.000 0.757 349 L CB -0.364 41.717 42.059 0.038 0.000 0.896 349 L HN 0.435 nan 8.230 nan 0.000 0.434 350 M N -1.521 118.086 119.600 0.012 0.000 2.618 350 M HA -0.010 4.470 4.480 0.000 0.000 0.240 350 M C 1.745 178.044 176.300 -0.001 0.000 1.123 350 M CA 0.731 56.031 55.300 -0.001 0.000 1.060 350 M CB -0.230 32.367 32.600 -0.006 0.000 1.535 350 M HN 0.208 nan 8.290 nan 0.000 0.507 351 Q N 0.517 120.322 119.800 0.009 0.000 2.050 351 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 351 Q C -0.754 175.245 176.000 -0.002 0.000 0.980 351 Q CA 1.796 57.604 55.803 0.009 0.000 0.840 351 Q CB -1.654 27.096 28.738 0.021 0.000 0.898 351 Q HN 0.317 nan 8.270 nan 0.000 0.424 352 P HA -0.052 nan 4.420 nan 0.000 0.226 352 P C 1.295 178.583 177.300 -0.020 0.000 1.153 352 P CA 0.649 63.743 63.100 -0.009 0.000 0.777 352 P CB 0.176 31.876 31.700 0.000 0.000 0.794 353 V N -0.397 119.501 119.914 -0.026 0.000 2.346 353 V HA -0.151 3.969 4.120 0.000 0.000 0.244 353 V C 2.366 178.425 176.094 -0.058 0.000 1.037 353 V CA 1.569 63.839 62.300 -0.051 0.000 1.029 353 V CB -0.798 30.991 31.823 -0.057 0.000 0.663 353 V HN 0.014 nan 8.190 nan 0.000 0.454 354 R N 0.544 121.022 120.500 -0.037 0.000 2.082 354 R HA -0.189 4.151 4.340 0.000 0.000 0.234 354 R C 2.382 178.671 176.300 -0.018 0.000 1.136 354 R CA 1.825 57.910 56.100 -0.025 0.000 0.935 354 R CB -0.468 29.827 30.300 -0.009 0.000 0.842 354 R HN 0.451 nan 8.270 nan 0.000 0.430 355 K N 0.146 120.533 120.400 -0.022 0.000 2.089 355 K HA -0.177 4.143 4.320 0.000 0.000 0.210 355 K C 2.007 178.586 176.600 -0.036 0.000 1.048 355 K CA 1.743 58.009 56.287 -0.035 0.000 0.926 355 K CB -0.237 32.232 32.500 -0.052 0.000 0.714 355 K HN 0.054 nan 8.250 nan 0.000 0.448 356 V N 1.054 120.957 119.914 -0.019 0.000 2.548 356 V HA -0.201 3.919 4.120 0.000 0.000 0.249 356 V C 2.360 178.518 176.094 0.106 0.000 1.055 356 V CA 1.522 63.856 62.300 0.057 0.000 1.065 356 V CB -0.326 31.528 31.823 0.052 0.000 0.681 356 V HN 0.371 nan 8.190 nan 0.000 0.462 357 Q N 0.479 120.257 119.800 -0.037 0.000 2.123 357 Q HA -0.103 4.237 4.340 0.000 0.000 0.196 357 Q C 2.109 178.243 176.000 0.224 0.000 0.958 357 Q CA 1.562 57.305 55.803 -0.100 0.000 0.841 357 Q CB 0.060 28.680 28.738 -0.196 0.000 0.915 357 Q HN 0.725 nan 8.270 nan 0.000 0.455 358 S N -0.565 115.215 115.700 0.134 0.000 2.671 358 S HA 0.393 4.863 4.470 0.000 0.000 0.220 358 S C 0.483 175.162 174.600 0.132 0.000 0.951 358 S CA -0.102 58.181 58.200 0.138 0.000 0.932 358 S CB 0.388 63.632 63.200 0.073 0.000 0.777 358 S HN 0.380 nan 8.310 nan 0.000 0.508 359 A N 1.715 124.633 122.820 0.163 0.000 2.366 359 A HA 0.554 4.874 4.320 0.000 0.000 0.249 359 A C 1.304 178.987 177.584 0.165 0.000 1.084 359 A CA 0.154 52.243 52.037 0.087 0.000 0.794 359 A CB 0.327 19.249 19.000 -0.129 0.000 1.034 359 A HN 0.574 nan 8.150 nan 0.000 0.491 360 T N -2.348 112.263 114.554 0.096 0.000 2.954 360 T HA 0.328 4.678 4.350 0.000 0.000 0.252 360 T C 0.237 174.833 174.700 -0.174 0.000 0.983 360 T CA 0.471 62.579 62.100 0.014 0.000 0.941 360 T CB -0.202 68.679 68.868 0.022 0.000 1.141 360 T HN 0.697 nan 8.240 nan 0.000 0.500 361 H N -0.627 118.514 119.070 0.119 0.000 2.851 361 H HA 0.659 5.215 4.556 -0.000 0.000 0.372 361 H C -1.900 173.496 175.328 0.113 0.000 1.158 361 H CA -0.830 55.306 56.048 0.146 0.000 1.159 361 H CB 1.626 31.415 29.762 0.046 0.000 1.757 361 H HN 0.106 nan 8.280 nan 0.000 0.546 362 F N 1.649 121.680 119.950 0.135 0.000 2.562 362 F HA 0.359 4.886 4.527 -0.000 0.000 0.319 362 F C 0.142 175.986 175.800 0.073 0.000 1.154 362 F CA -0.951 57.102 58.000 0.088 0.000 0.931 362 F CB 1.457 40.496 39.000 0.064 0.000 1.198 362 F HN 0.283 nan 8.300 nan 0.000 0.444 363 K N 1.434 121.941 120.400 0.179 0.000 2.233 363 K HA 0.271 4.591 4.320 0.000 0.000 0.239 363 K C -0.169 176.513 176.600 0.137 0.000 1.064 363 K CA -0.745 55.613 56.287 0.118 0.000 0.884 363 K CB 0.637 33.172 32.500 0.057 0.000 1.166 363 K HN 0.429 nan 8.250 nan 0.000 0.512 364 K N 1.861 122.315 120.400 0.089 0.000 2.606 364 K HA 0.116 4.436 4.320 0.000 0.000 0.196 364 K C -0.350 176.284 176.600 0.056 0.000 1.048 364 K CA -0.369 55.964 56.287 0.077 0.000 1.017 364 K CB 0.434 32.969 32.500 0.059 0.000 1.413 364 K HN 0.502 nan 8.250 nan 0.000 0.568 365 V N 0.002 119.951 119.914 0.059 0.000 3.546 365 V HA 0.434 4.554 4.120 0.000 0.000 0.296 365 V C -0.048 176.067 176.094 0.035 0.000 1.082 365 V CA -0.579 61.745 62.300 0.041 0.000 1.086 365 V CB 0.784 32.630 31.823 0.038 0.000 1.174 365 V HN 0.723 nan 8.190 nan 0.000 0.464 366 R N 0.798 121.314 120.500 0.027 0.000 2.562 366 R HA 0.832 5.172 4.340 0.000 0.000 0.298 366 R C -0.270 176.043 176.300 0.022 0.000 0.961 366 R CA 0.131 56.245 56.100 0.023 0.000 0.881 366 R CB 1.632 31.942 30.300 0.017 0.000 1.159 366 R HN 1.388 nan 8.270 nan 0.000 0.450 367 G N 2.510 111.324 108.800 0.022 0.000 2.495 367 G HA2 0.384 4.344 3.960 0.000 0.000 0.294 367 G HA3 0.384 4.344 3.960 0.000 0.000 0.294 367 G C -3.092 171.820 174.900 0.020 0.000 1.397 367 G CA -1.327 43.786 45.100 0.021 0.000 0.790 367 G HN 0.419 nan 8.290 nan 0.000 0.486 368 P HA 0.222 nan 4.420 nan 0.000 0.265 368 P C 0.170 177.480 177.300 0.018 0.000 1.187 368 P CA 0.114 63.224 63.100 0.017 0.000 0.766 368 P CB 0.922 32.632 31.700 0.016 0.000 0.820 369 S N 2.521 118.230 115.700 0.015 0.000 2.516 369 S HA 0.052 4.522 4.470 0.000 0.000 0.282 369 S C 1.375 175.984 174.600 0.015 0.000 1.286 369 S CA -0.247 57.962 58.200 0.015 0.000 1.066 369 S CB -0.004 63.203 63.200 0.012 0.000 0.884 369 S HN 0.200 nan 8.310 nan 0.000 0.491 370 R N 3.920 124.430 120.500 0.016 0.000 2.127 370 R HA -0.032 4.308 4.340 0.000 0.000 0.238 370 R C 2.224 178.531 176.300 0.012 0.000 1.134 370 R CA 1.881 57.991 56.100 0.016 0.000 0.975 370 R CB -0.711 29.599 30.300 0.017 0.000 0.865 370 R HN 0.727 nan 8.270 nan 0.000 0.447 371 A N -0.891 121.936 122.820 0.011 0.000 2.081 371 A HA 0.025 4.345 4.320 0.000 0.000 0.214 371 A C 0.157 177.746 177.584 0.008 0.000 1.158 371 A CA 0.716 52.758 52.037 0.009 0.000 0.724 371 A CB 0.369 19.374 19.000 0.008 0.000 0.826 371 A HN 0.152 nan 8.150 nan 0.000 0.463 372 D N -1.587 118.818 120.400 0.009 0.000 2.411 372 D HA 0.173 4.813 4.640 0.000 0.000 0.239 372 D C -2.107 174.199 176.300 0.009 0.000 1.307 372 D CA -1.249 52.755 54.000 0.008 0.000 0.930 372 D CB 1.249 42.053 40.800 0.007 0.000 1.395 372 D HN -0.036 nan 8.370 nan 0.000 0.536 373 P HA -0.232 nan 4.420 nan 0.000 0.220 373 P C 0.278 177.584 177.300 0.010 0.000 1.155 373 P CA 1.183 64.290 63.100 0.011 0.000 0.880 373 P CB -0.063 31.643 31.700 0.011 0.000 0.790 374 N N -0.427 118.278 118.700 0.009 0.000 3.303 374 N HA 0.203 4.943 4.740 0.000 0.000 0.304 374 N C -0.606 174.909 175.510 0.008 0.000 1.302 374 N CA -0.678 52.377 53.050 0.009 0.000 1.213 374 N CB -1.144 37.347 38.487 0.008 0.000 1.481 374 N HN 0.106 nan 8.380 nan 0.000 0.546 375 C N 2.574 121.880 119.300 0.009 0.000 3.175 375 C HA 0.283 4.743 4.460 0.000 0.000 0.352 375 C C -0.029 174.967 174.990 0.010 0.000 0.938 375 C CA -1.248 57.775 59.018 0.009 0.000 1.236 375 C CB -1.362 26.383 27.740 0.008 0.000 1.623 375 C HN 0.638 nan 8.230 nan 0.000 0.597 376 I N 2.524 123.100 120.570 0.011 0.000 2.872 376 I HA 0.318 4.488 4.170 0.000 0.000 0.291 376 I C 1.071 177.195 176.117 0.012 0.000 1.216 376 I CA 0.561 61.868 61.300 0.012 0.000 1.424 376 I CB 0.502 38.509 38.000 0.012 0.000 1.351 376 I HN 0.420 nan 8.210 nan 0.000 0.592 377 V N -0.084 119.838 119.914 0.014 0.000 3.485 377 V HA 0.223 4.343 4.120 0.000 0.000 0.280 377 V C 0.637 176.741 176.094 0.015 0.000 1.495 377 V CA -0.131 62.177 62.300 0.014 0.000 1.018 377 V CB -0.618 31.214 31.823 0.015 0.000 0.818 377 V HN 0.952 nan 8.190 nan 0.000 0.436 378 N N 2.255 120.965 118.700 0.017 0.000 2.725 378 N HA -0.242 4.498 4.740 0.000 0.000 0.251 378 N C 0.256 175.779 175.510 0.020 0.000 1.031 378 N CA 1.476 54.537 53.050 0.018 0.000 0.720 378 N CB -0.993 37.503 38.487 0.014 0.000 0.930 378 N HN 0.866 nan 8.380 nan 0.000 0.543 379 D N -0.994 119.421 120.400 0.024 0.000 2.153 379 D HA 0.156 4.796 4.640 0.000 0.000 0.388 379 D C 0.464 176.784 176.300 0.033 0.000 1.014 379 D CA -0.037 53.978 54.000 0.025 0.000 0.906 379 D CB 0.151 40.962 40.800 0.018 0.000 1.552 379 D HN 0.242 nan 8.370 nan 0.000 0.522 380 L N 1.492 122.739 121.223 0.039 0.000 2.482 380 L HA 0.249 4.589 4.340 0.000 0.000 0.273 380 L C 0.335 177.251 176.870 0.078 0.000 1.228 380 L CA 0.166 55.038 54.840 0.053 0.000 0.827 380 L CB 0.532 42.623 42.059 0.053 0.000 1.099 380 L HN -0.044 nan 8.230 nan 0.000 0.494 381 L N 1.111 122.400 121.223 0.110 0.000 2.346 381 L HA 0.548 4.888 4.340 0.000 0.000 0.276 381 L C -0.187 176.864 176.870 0.302 0.000 1.006 381 L CA -0.267 54.691 54.840 0.196 0.000 0.817 381 L CB 2.044 44.193 42.059 0.149 0.000 1.272 381 L HN 0.548 nan 8.230 nan 0.000 0.421 382 T N 3.481 118.225 114.554 0.317 0.000 2.912 382 T HA 0.515 4.865 4.350 0.000 0.000 0.299 382 T C -2.755 171.881 174.700 -0.108 0.000 1.052 382 T CA -1.689 60.514 62.100 0.171 0.000 0.996 382 T CB 2.120 71.022 68.868 0.057 0.000 1.070 382 T HN 0.288 nan 8.240 nan 0.000 0.465 383 P HA 0.343 nan 4.420 nan 0.000 0.269 383 P C -0.533 176.527 177.300 -0.401 0.000 1.209 383 P CA -0.164 62.339 63.100 -0.996 0.000 0.776 383 P CB 0.103 31.340 31.700 -0.771 0.000 0.876 384 C N -0.759 118.358 119.300 -0.304 0.000 3.285 384 C HA 0.517 4.977 4.460 0.000 0.000 0.325 384 C C 0.123 175.067 174.990 -0.077 0.000 1.304 384 C CA -0.737 58.199 59.018 -0.136 0.000 1.319 384 C CB 0.889 28.581 27.740 -0.079 0.000 1.640 384 C HN 0.519 nan 8.230 nan 0.000 0.477 385 S N 2.601 118.256 115.700 -0.075 0.000 2.563 385 S HA 0.205 4.675 4.470 0.000 0.000 0.284 385 S C -1.567 172.960 174.600 -0.122 0.000 1.331 385 S CA -0.007 58.152 58.200 -0.068 0.000 1.047 385 S CB 0.674 63.827 63.200 -0.079 0.000 0.859 385 S HN 0.776 nan 8.310 nan 0.000 0.514 386 P HA -0.033 nan 4.420 nan 0.000 0.216 386 P C 0.764 177.826 177.300 -0.396 0.000 1.150 386 P CA 0.863 63.615 63.100 -0.581 0.000 0.837 386 P CB 0.007 31.540 31.700 -0.280 0.000 0.786 387 G N 0.221 108.901 108.800 -0.199 0.000 3.343 387 G HA2 0.167 4.127 3.960 0.000 0.000 0.264 387 G HA3 0.167 4.127 3.960 0.000 0.000 0.264 387 G C -0.720 174.112 174.900 -0.113 0.000 0.884 387 G CA -0.019 44.999 45.100 -0.138 0.000 1.916 387 G HN 0.024 nan 8.290 nan 0.000 0.618 388 D N 0.982 121.309 120.400 -0.122 0.000 2.947 388 D HA 0.247 4.887 4.640 0.000 0.000 0.224 388 D C -2.609 173.652 176.300 -0.064 0.000 1.230 388 D CA -0.857 53.093 54.000 -0.083 0.000 0.871 388 D CB 3.152 43.907 40.800 -0.076 0.000 1.671 388 D HN 0.057 nan 8.370 nan 0.000 0.507 389 P HA 0.172 nan 4.420 nan 0.000 0.265 389 P C 0.695 177.988 177.300 -0.012 0.000 1.222 389 P CA 0.346 63.429 63.100 -0.027 0.000 0.767 389 P CB 0.562 32.249 31.700 -0.023 0.000 0.801 390 G N 2.582 111.381 108.800 -0.001 0.000 2.179 390 G HA2 -0.110 3.850 3.960 0.000 0.000 0.220 390 G HA3 -0.110 3.850 3.960 0.000 0.000 0.220 390 G C 0.317 175.243 174.900 0.044 0.000 0.990 390 G CA -0.119 44.993 45.100 0.020 0.000 0.646 390 G HN 0.846 nan 8.290 nan 0.000 0.517 391 A N 0.961 123.799 122.820 0.030 0.000 2.473 391 A HA 0.614 4.934 4.320 0.000 0.000 0.282 391 A C 0.773 178.468 177.584 0.184 0.000 1.163 391 A CA 0.167 52.251 52.037 0.077 0.000 0.827 391 A CB -0.183 18.778 19.000 -0.066 0.000 1.098 391 A HN 0.661 nan 8.150 nan 0.000 0.515 392 I N 1.345 122.047 120.570 0.219 0.000 2.581 392 I HA 0.134 4.304 4.170 0.000 0.000 0.288 392 I C 0.721 176.979 176.117 0.235 0.000 1.047 392 I CA -0.282 61.134 61.300 0.193 0.000 1.374 392 I CB 1.190 39.267 38.000 0.129 0.000 1.423 392 I HN 0.736 nan 8.210 nan 0.000 0.549 393 E N 7.652 127.924 120.200 0.120 0.000 1.941 393 E HA 0.454 4.804 4.350 0.000 0.000 0.275 393 E C -1.223 175.329 176.600 -0.079 0.000 1.113 393 E CA -0.291 56.080 56.400 -0.048 0.000 0.878 393 E CB 0.224 29.930 29.700 0.009 0.000 1.070 393 E HN 0.457 nan 8.360 nan 0.000 0.399 394 M N 1.056 120.594 119.600 -0.105 0.000 2.813 394 M HA 0.261 4.741 4.480 0.000 0.000 0.266 394 M C -0.660 175.625 176.300 -0.026 0.000 0.943 394 M CA -0.756 54.492 55.300 -0.087 0.000 0.821 394 M CB 0.494 33.032 32.600 -0.103 0.000 1.732 394 M HN 0.121 nan 8.290 nan 0.000 0.571 395 T N -1.383 113.117 114.554 -0.090 0.000 2.849 395 T HA 0.515 4.865 4.350 0.000 0.000 0.276 395 T C 0.951 175.537 174.700 -0.190 0.000 0.971 395 T CA -0.081 62.014 62.100 -0.008 0.000 0.949 395 T CB 0.686 69.481 68.868 -0.122 0.000 1.093 395 T HN 1.239 nan 8.240 nan 0.000 0.545 396 W N 0.189 121.448 121.300 -0.069 0.000 2.341 396 W HA -0.160 4.500 4.660 0.000 0.000 0.283 396 W C 1.453 177.872 176.519 -0.166 0.000 1.215 396 W CA 0.503 57.733 57.345 -0.192 0.000 1.211 396 W CB -1.319 28.164 29.460 0.038 0.000 1.131 396 W HN 0.365 nan 8.180 nan 0.000 0.552 397 M N 1.745 120.876 119.600 -0.782 0.000 2.089 397 M HA -0.231 4.249 4.480 0.000 0.000 0.257 397 M C 1.598 177.710 176.300 -0.314 0.000 1.071 397 M CA 2.247 57.096 55.300 -0.751 0.000 1.096 397 M CB -1.522 30.649 32.600 -0.714 0.000 1.330 397 M HN 0.081 nan 8.290 nan 0.000 0.403 398 D N 0.065 120.298 120.400 -0.277 0.000 2.162 398 D HA -0.006 4.634 4.640 0.000 0.000 0.203 398 D C 0.656 176.855 176.300 -0.168 0.000 0.967 398 D CA 0.386 54.269 54.000 -0.196 0.000 0.840 398 D CB -0.075 40.611 40.800 -0.190 0.000 0.972 398 D HN 0.195 nan 8.370 nan 0.000 0.482 399 V N 4.191 123.965 119.914 -0.234 0.000 2.486 399 V HA -0.030 4.090 4.120 0.000 0.000 0.290 399 V C -1.891 174.162 176.094 -0.069 0.000 0.991 399 V CA -0.614 61.560 62.300 -0.210 0.000 1.142 399 V CB -0.524 31.096 31.823 -0.338 0.000 0.926 399 V HN -0.027 nan 8.190 nan 0.000 0.472 400 P HA 0.061 nan 4.420 nan 0.000 0.267 400 P C 1.216 178.522 177.300 0.011 0.000 1.201 400 P CA 0.525 63.617 63.100 -0.014 0.000 0.775 400 P CB 0.613 32.303 31.700 -0.016 0.000 0.854 401 G N 1.903 110.717 108.800 0.023 0.000 2.442 401 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 401 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 401 G C 0.637 175.552 174.900 0.025 0.000 1.141 401 G CA 0.792 45.911 45.100 0.032 0.000 0.763 401 G HN 0.643 nan 8.290 nan 0.000 0.554 402 D N -0.823 119.587 120.400 0.018 0.000 2.388 402 D HA 0.206 4.846 4.640 0.000 0.000 0.221 402 D C 1.162 177.474 176.300 0.019 0.000 1.133 402 D CA 0.023 54.033 54.000 0.018 0.000 0.831 402 D CB 0.489 41.297 40.800 0.013 0.000 0.962 402 D HN 0.084 nan 8.370 nan 0.000 0.502 403 K N -0.235 120.177 120.400 0.021 0.000 2.413 403 K HA 0.288 4.608 4.320 0.000 0.000 0.204 403 K C -0.235 176.392 176.600 0.044 0.000 1.041 403 K CA -0.523 55.779 56.287 0.025 0.000 1.082 403 K CB 0.558 33.065 32.500 0.013 0.000 0.871 403 K HN 0.097 nan 8.250 nan 0.000 0.535 404 L N 1.766 123.021 121.223 0.052 0.000 2.360 404 L HA 0.274 4.614 4.340 0.000 0.000 0.276 404 L C -0.761 176.161 176.870 0.087 0.000 1.121 404 L CA 0.070 54.964 54.840 0.089 0.000 0.845 404 L CB 0.516 42.628 42.059 0.087 0.000 1.143 404 L HN 0.000 nan 8.230 nan 0.000 0.452 405 L N 6.611 127.903 121.223 0.113 0.000 2.324 405 L HA 0.389 4.729 4.340 0.000 0.000 0.274 405 L C -0.260 176.658 176.870 0.079 0.000 1.012 405 L CA -0.528 54.361 54.840 0.081 0.000 0.859 405 L CB 1.019 43.121 42.059 0.072 0.000 1.224 405 L HN 0.801 nan 8.230 nan 0.000 0.429 406 E N 5.469 125.703 120.200 0.057 0.000 2.404 406 E HA 0.335 4.685 4.350 0.000 0.000 0.261 406 E C -2.571 174.042 176.600 0.022 0.000 1.074 406 E CA -1.618 54.805 56.400 0.040 0.000 0.917 406 E CB -0.091 29.625 29.700 0.026 0.000 0.965 406 E HN 0.370 nan 8.360 nan 0.000 0.433 407 P HA 0.076 nan 4.420 nan 0.000 0.274 407 P C -0.674 176.631 177.300 0.008 0.000 1.246 407 P CA -0.532 62.566 63.100 -0.002 0.000 0.795 407 P CB 0.756 32.444 31.700 -0.019 0.000 1.006 408 V N -0.720 119.200 119.914 0.009 0.000 2.439 408 V HA 0.318 4.438 4.120 0.000 0.000 0.282 408 V C 0.049 176.156 176.094 0.022 0.000 1.039 408 V CA -0.898 61.414 62.300 0.019 0.000 0.913 408 V CB 0.986 32.822 31.823 0.021 0.000 0.983 408 V HN 0.198 nan 8.190 nan 0.000 0.460 409 V N 5.443 125.376 119.914 0.032 0.000 2.557 409 V HA 0.265 4.385 4.120 0.000 0.000 0.301 409 V C 0.980 177.095 176.094 0.034 0.000 1.026 409 V CA 1.011 63.334 62.300 0.037 0.000 1.137 409 V CB 0.314 32.167 31.823 0.051 0.000 0.917 409 V HN 1.275 nan 8.190 nan 0.000 0.484 410 S N 4.560 120.284 115.700 0.040 0.000 2.689 410 S HA 0.573 5.043 4.470 0.000 0.000 0.306 410 S C 0.543 175.165 174.600 0.037 0.000 1.104 410 S CA -0.774 57.454 58.200 0.047 0.000 0.973 410 S CB 1.667 64.918 63.200 0.084 0.000 1.121 410 S HN 0.563 nan 8.310 nan 0.000 0.523 411 M N 0.193 119.804 119.600 0.019 0.000 2.213 411 M HA 0.148 4.628 4.480 0.000 0.000 0.263 411 M C 1.015 177.284 176.300 -0.052 0.000 1.062 411 M CA 1.557 56.811 55.300 -0.078 0.000 1.105 411 M CB -0.795 31.727 32.600 -0.131 0.000 1.385 411 M HN 0.804 nan 8.290 nan 0.000 0.417 412 W N 0.896 122.147 121.300 -0.081 0.000 2.402 412 W HA -0.123 4.537 4.660 -0.000 0.000 0.286 412 W C 2.014 178.502 176.519 -0.052 0.000 1.221 412 W CA 1.430 58.737 57.345 -0.063 0.000 1.257 412 W CB -0.535 28.895 29.460 -0.050 0.000 1.120 412 W HN 0.259 nan 8.180 nan 0.000 0.551 413 D N -0.514 119.979 120.400 0.155 0.000 2.084 413 D HA -0.169 4.471 4.640 0.000 0.000 0.196 413 D C 2.235 178.556 176.300 0.036 0.000 0.985 413 D CA 1.384 55.435 54.000 0.086 0.000 0.826 413 D CB -0.679 40.161 40.800 0.067 0.000 0.978 413 D HN 0.077 nan 8.370 nan 0.000 0.456 414 M N 0.440 120.042 119.600 0.005 0.000 2.202 414 M HA -0.120 4.360 4.480 0.000 0.000 0.262 414 M C 2.388 178.652 176.300 -0.059 0.000 1.063 414 M CA 0.872 56.164 55.300 -0.014 0.000 1.097 414 M CB -0.520 32.045 32.600 -0.060 0.000 1.382 414 M HN 0.065 nan 8.290 nan 0.000 0.413 415 L N -1.020 120.138 121.223 -0.109 0.000 2.109 415 L HA -0.163 4.177 4.340 0.000 0.000 0.207 415 L C 2.607 179.433 176.870 -0.073 0.000 1.086 415 L CA 1.014 55.768 54.840 -0.144 0.000 0.760 415 L CB -0.505 41.407 42.059 -0.244 0.000 0.910 415 L HN 0.289 nan 8.230 nan 0.000 0.437 416 R N -0.971 119.515 120.500 -0.024 0.000 2.148 416 R HA -0.103 4.237 4.340 0.000 0.000 0.223 416 R C 2.509 178.822 176.300 0.020 0.000 1.088 416 R CA 1.165 57.272 56.100 0.012 0.000 0.985 416 R CB -0.085 30.246 30.300 0.052 0.000 0.880 416 R HN 0.148 nan 8.270 nan 0.000 0.451 417 S N 0.484 116.198 115.700 0.023 0.000 2.436 417 S HA -0.040 4.430 4.470 0.000 0.000 0.228 417 S C 1.705 176.334 174.600 0.049 0.000 1.014 417 S CA 0.447 58.671 58.200 0.040 0.000 0.950 417 S CB 0.034 63.265 63.200 0.052 0.000 0.784 417 S HN 0.211 nan 8.310 nan 0.000 0.504 418 L N 2.123 123.361 121.223 0.025 0.000 2.044 418 L HA 0.050 4.390 4.340 0.000 0.000 0.205 418 L C 2.397 179.298 176.870 0.052 0.000 1.075 418 L CA 2.537 57.392 54.840 0.025 0.000 0.747 418 L CB -1.335 40.686 42.059 -0.062 0.000 0.903 418 L HN 0.437 nan 8.230 nan 0.000 0.435 419 S N -0.173 115.541 115.700 0.023 0.000 2.359 419 S HA -0.209 4.261 4.470 0.000 0.000 0.223 419 S C 1.642 176.276 174.600 0.056 0.000 1.039 419 S CA 1.318 59.540 58.200 0.035 0.000 1.042 419 S CB -1.710 61.496 63.200 0.010 0.000 0.915 419 S HN 0.677 nan 8.310 nan 0.000 0.439 420 S N 1.202 116.932 115.700 0.049 0.000 3.033 420 S HA 0.430 4.900 4.470 0.000 0.000 0.258 420 S C -0.235 174.403 174.600 0.063 0.000 1.207 420 S CA -0.448 57.781 58.200 0.048 0.000 1.248 420 S CB -0.883 62.339 63.200 0.037 0.000 0.932 420 S HN 0.467 nan 8.310 nan 0.000 0.472 421 T N 1.820 116.432 114.554 0.096 0.000 3.578 421 T HA 0.350 4.700 4.350 0.000 0.000 0.343 421 T C -1.181 173.629 174.700 0.182 0.000 1.126 421 T CA -0.969 61.205 62.100 0.124 0.000 1.092 421 T CB 1.432 70.392 68.868 0.153 0.000 1.160 421 T HN 0.146 nan 8.240 nan 0.000 0.469 422 K N 2.826 123.261 120.400 0.058 0.000 2.318 422 K HA 0.596 4.916 4.320 0.000 0.000 0.249 422 K C -2.640 173.768 176.600 -0.320 0.000 0.942 422 K CA -2.540 53.703 56.287 -0.074 0.000 0.808 422 K CB 1.401 33.872 32.500 -0.047 0.000 1.189 422 K HN 0.343 nan 8.250 nan 0.000 0.428 423 P HA -0.082 nan 4.420 nan 0.000 0.264 423 P C 0.588 177.720 177.300 -0.280 0.000 1.183 423 P CA 0.378 63.080 63.100 -0.664 0.000 0.763 423 P CB 0.567 31.851 31.700 -0.695 0.000 0.807 424 T N -0.286 114.156 114.554 -0.186 0.000 2.953 424 T HA 0.000 4.350 4.350 0.000 0.000 0.247 424 T C 0.871 175.531 174.700 -0.067 0.000 1.029 424 T CA 0.284 62.327 62.100 -0.096 0.000 1.144 424 T CB -0.663 68.169 68.868 -0.060 0.000 0.870 424 T HN 0.122 nan 8.240 nan 0.000 0.446 425 V N 4.726 124.604 119.914 -0.061 0.000 2.450 425 V HA 0.140 4.260 4.120 0.000 0.000 0.264 425 V C 0.330 176.413 176.094 -0.019 0.000 0.996 425 V CA -0.354 61.933 62.300 -0.021 0.000 1.138 425 V CB -1.913 29.907 31.823 -0.005 0.000 1.051 425 V HN 0.720 nan 8.190 nan 0.000 0.470 426 N N 2.845 121.542 118.700 -0.005 0.000 2.447 426 N HA 0.218 4.958 4.740 0.000 0.000 0.271 426 N C 1.005 176.525 175.510 0.016 0.000 1.226 426 N CA -0.741 52.307 53.050 -0.003 0.000 0.980 426 N CB 0.690 39.174 38.487 -0.006 0.000 1.206 426 N HN 0.513 nan 8.380 nan 0.000 0.558 427 E N -0.861 119.346 120.200 0.011 0.000 2.267 427 E HA -0.307 4.043 4.350 0.000 0.000 0.197 427 E C 1.113 177.719 176.600 0.011 0.000 0.998 427 E CA 1.074 57.483 56.400 0.015 0.000 0.830 427 E CB 0.053 29.757 29.700 0.006 0.000 0.751 427 E HN 0.563 nan 8.360 nan 0.000 0.491 428 Q N 0.988 120.791 119.800 0.005 0.000 2.084 428 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 428 Q C 1.673 177.672 176.000 -0.002 0.000 0.978 428 Q CA 1.749 57.545 55.803 -0.012 0.000 0.844 428 Q CB -0.107 28.629 28.738 -0.003 0.000 0.898 428 Q HN 0.384 nan 8.270 nan 0.000 0.426 429 D N -0.223 120.210 120.400 0.055 0.000 2.127 429 D HA -0.195 4.445 4.640 0.000 0.000 0.190 429 D C 1.809 178.186 176.300 0.129 0.000 1.000 429 D CA 1.404 55.479 54.000 0.126 0.000 0.839 429 D CB -0.158 40.715 40.800 0.122 0.000 0.955 429 D HN 0.280 nan 8.370 nan 0.000 0.446 430 L N 0.287 121.573 121.223 0.105 0.000 2.201 430 L HA -0.113 4.227 4.340 0.000 0.000 0.212 430 L C 2.493 179.391 176.870 0.047 0.000 1.105 430 L CA 0.049 54.959 54.840 0.116 0.000 0.775 430 L CB -0.318 41.799 42.059 0.097 0.000 0.913 430 L HN 0.036 nan 8.230 nan 0.000 0.440 431 L N 0.714 121.932 121.223 -0.008 0.000 1.948 431 L HA -0.191 4.149 4.340 0.000 0.000 0.212 431 L C 2.328 179.114 176.870 -0.140 0.000 1.074 431 L CA 1.917 56.721 54.840 -0.059 0.000 0.753 431 L CB -0.388 41.631 42.059 -0.067 0.000 0.888 431 L HN 0.068 nan 8.230 nan 0.000 0.432 432 K N -0.860 119.368 120.400 -0.285 0.000 2.504 432 K HA -0.073 4.247 4.320 0.000 0.000 0.195 432 K C 1.689 177.902 176.600 -0.645 0.000 1.036 432 K CA 0.820 56.731 56.287 -0.626 0.000 0.984 432 K CB -0.129 31.758 32.500 -1.023 0.000 0.788 432 K HN 0.235 nan 8.250 nan 0.000 0.488 433 L N 1.058 122.174 121.223 -0.178 0.000 2.221 433 L HA 0.043 4.383 4.340 0.000 0.000 0.202 433 L C 2.145 179.156 176.870 0.235 0.000 1.074 433 L CA 1.318 56.283 54.840 0.208 0.000 0.795 433 L CB -0.081 42.197 42.059 0.366 0.000 0.960 433 L HN -0.043 nan 8.230 nan 0.000 0.458 434 K N -0.028 120.439 120.400 0.110 0.000 2.103 434 K HA -0.295 4.025 4.320 0.000 0.000 0.207 434 K C 2.176 178.831 176.600 0.091 0.000 1.048 434 K CA 1.857 58.193 56.287 0.082 0.000 0.930 434 K CB -0.015 32.499 32.500 0.023 0.000 0.716 434 K HN 0.190 nan 8.250 nan 0.000 0.444 435 K N 0.413 120.846 120.400 0.054 0.000 1.977 435 K HA -0.236 4.084 4.320 0.000 0.000 0.218 435 K C 1.905 178.607 176.600 0.171 0.000 1.051 435 K CA 2.195 58.521 56.287 0.065 0.000 0.953 435 K CB -0.617 31.872 32.500 -0.018 0.000 0.727 435 K HN 0.195 nan 8.250 nan 0.000 0.445 436 F N 1.671 121.660 119.950 0.065 0.000 2.111 436 F HA -0.327 4.201 4.527 0.001 0.000 0.300 436 F C 1.880 177.743 175.800 0.104 0.000 1.088 436 F CA 2.442 60.477 58.000 0.059 0.000 1.243 436 F CB -0.636 38.354 39.000 -0.017 0.000 0.996 436 F HN 0.180 nan 8.300 nan 0.000 0.483 437 T N 0.214 114.862 114.554 0.156 0.000 2.607 437 T HA -0.251 4.099 4.350 0.000 0.000 0.267 437 T C 1.603 176.303 174.700 -0.001 0.000 1.049 437 T CA 1.989 64.149 62.100 0.100 0.000 1.162 437 T CB -0.485 68.487 68.868 0.174 0.000 0.863 437 T HN 0.447 nan 8.240 nan 0.000 0.424 438 E N 1.249 121.466 120.200 0.028 0.000 2.001 438 E HA -0.111 4.239 4.350 0.000 0.000 0.193 438 E C 1.764 178.361 176.600 -0.005 0.000 0.994 438 E CA 1.177 57.583 56.400 0.010 0.000 0.815 438 E CB -0.212 29.498 29.700 0.016 0.000 0.770 438 E HN 0.349 nan 8.360 nan 0.000 0.453 439 D N -0.814 119.611 120.400 0.041 0.000 2.400 439 D HA -0.073 4.567 4.640 0.000 0.000 0.242 439 D C 0.287 176.554 176.300 -0.054 0.000 1.077 439 D CA 0.784 54.801 54.000 0.028 0.000 0.943 439 D CB 0.022 40.897 40.800 0.126 0.000 0.882 439 D HN 0.138 nan 8.370 nan 0.000 0.529 440 F N -1.230 118.557 119.950 -0.273 0.000 2.938 440 F HA 0.232 4.759 4.527 0.000 0.000 0.370 440 F C 1.865 177.490 175.800 -0.292 0.000 0.981 440 F CA 0.273 58.063 58.000 -0.350 0.000 1.108 440 F CB 0.144 38.721 39.000 -0.704 0.000 1.086 440 F HN 0.010 nan 8.300 nan 0.000 0.569 441 G N 1.255 109.997 108.800 -0.098 0.000 2.629 441 G HA2 -0.282 3.678 3.960 0.000 0.000 0.335 441 G HA3 -0.282 3.678 3.960 0.000 0.000 0.335 441 G C 0.519 175.396 174.900 -0.039 0.000 1.347 441 G CA 0.544 45.612 45.100 -0.055 0.000 0.979 441 G HN 0.213 nan 8.290 nan 0.000 0.534 442 Q N -0.126 119.665 119.800 -0.016 0.000 2.315 442 Q HA 0.417 4.757 4.340 0.000 0.000 0.166 442 Q C 1.002 176.998 176.000 -0.008 0.000 1.056 442 Q CA 0.144 55.937 55.803 -0.017 0.000 1.061 442 Q CB -0.386 28.336 28.738 -0.026 0.000 1.981 442 Q HN 0.688 nan 8.270 nan 0.000 0.530 443 E N -0.631 119.559 120.200 -0.017 0.000 2.403 443 E HA -0.162 4.188 4.350 0.000 0.000 0.241 443 E C -0.159 176.472 176.600 0.053 0.000 1.201 443 E CA 1.284 57.693 56.400 0.015 0.000 0.721 443 E CB -1.390 28.323 29.700 0.021 0.000 1.245 443 E HN 0.787 nan 8.360 nan 0.000 0.392 444 G N 0.000 108.844 108.800 0.074 0.000 5.446 444 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 444 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 444 G CA 0.000 45.200 45.100 0.167 0.000 0.502 444 G HN 0.000 nan 8.290 nan 0.000 0.925