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 3mvh_1_A DATA FIRST_RESID 145 DATA SEQUENCE VTMNEFEYLK LLGKGTFGKV ILVKEKATGR YYAMKILKKE VIVAKDEVAH DATA SEQUENCE TLTENRVLQN SRHPFLTALK YSFQTHDRLC FVMEYANGGE LFFHLSRERV DATA SEQUENCE FSEDRARFYG AEIVSALDYL HSEKNVVYRD LKLENLMLDK DGHIKITDFG DATA SEQUENCE LCKEGIKDGA TMKXFCGTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH EKLFELILME EIRFPRTLGP EAKSLLSGLL KKDPKQRLGG DATA SEQUENCE GSEDAKEIMQ HRFFAGIVWQ HVYEKKLSPP FKPQVTSETD TRYFDEEFTA DATA SEQUENCE QXXXXXXXXX XXXXXXXXXX XRPHFPQFDY SA 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 145 V HA 0.000 nan 4.120 nan 0.000 0.244 145 V C 0.000 175.646 176.094 -0.746 0.000 1.182 145 V CA 0.000 61.949 62.300 -0.585 0.000 1.235 145 V CB 0.000 31.336 31.823 -0.811 0.000 1.184 146 T N 1.977 116.085 114.554 -0.744 0.000 2.778 146 T HA 0.542 4.970 4.350 0.129 0.000 0.293 146 T C 0.903 175.400 174.700 -0.338 0.000 1.144 146 T CA -0.815 60.912 62.100 -0.622 0.000 1.010 146 T CB 1.619 70.365 68.868 -0.204 0.000 1.325 146 T HN 0.281 nan 8.240 nan 0.000 0.515 147 M N 1.267 120.927 119.600 0.100 0.000 2.260 147 M HA -0.089 4.468 4.480 0.129 0.000 0.261 147 M C 1.430 177.955 176.300 0.375 0.000 1.066 147 M CA 1.344 56.889 55.300 0.409 0.000 1.082 147 M CB -1.560 31.206 32.600 0.278 0.000 1.388 147 M HN 0.611 nan 8.290 nan 0.000 0.419 148 N N 0.411 119.187 118.700 0.128 0.000 2.494 148 N HA -0.088 4.729 4.740 0.129 0.000 0.182 148 N C 1.098 176.564 175.510 -0.073 0.000 1.076 148 N CA 0.646 53.731 53.050 0.058 0.000 0.908 148 N CB -0.095 38.387 38.487 -0.008 0.000 0.967 148 N HN 0.337 nan 8.380 nan 0.000 0.449 149 E N -0.248 119.801 120.200 -0.251 0.000 2.511 149 E HA 0.131 4.559 4.350 0.129 0.000 0.196 149 E C -0.628 175.418 176.600 -0.924 0.000 1.066 149 E CA 0.295 56.286 56.400 -0.681 0.000 0.871 149 E CB -0.014 29.078 29.700 -1.014 0.000 0.863 149 E HN 0.216 nan 8.360 nan 0.000 0.520 150 F N -0.262 119.648 119.950 -0.066 0.000 2.588 150 F HA 0.389 4.993 4.527 0.129 0.000 0.310 150 F C 0.157 175.789 175.800 -0.280 0.000 1.082 150 F CA -1.189 56.690 58.000 -0.201 0.000 0.929 150 F CB 1.635 40.444 39.000 -0.319 0.000 1.254 150 F HN -0.317 nan 8.300 nan 0.000 0.455 151 E N 1.162 121.281 120.200 -0.136 0.000 2.231 151 E HA 0.368 4.796 4.350 0.129 0.000 0.277 151 E C -1.690 174.698 176.600 -0.354 0.000 0.999 151 E CA -0.799 55.528 56.400 -0.123 0.000 0.827 151 E CB 1.435 31.127 29.700 -0.014 0.000 1.101 151 E HN 0.448 nan 8.360 nan 0.000 0.393 152 Y N 2.047 122.410 120.300 0.104 0.000 2.330 152 Y HA 0.228 4.855 4.550 0.129 0.000 0.336 152 Y C 0.801 176.736 175.900 0.059 0.000 1.036 152 Y CA -0.448 57.700 58.100 0.079 0.000 1.125 152 Y CB 0.806 39.309 38.460 0.072 0.000 1.194 152 Y HN 0.387 nan 8.280 nan 0.000 0.469 153 L N 1.119 122.407 121.223 0.108 0.000 2.862 153 L HA 0.393 4.811 4.340 0.129 0.000 0.169 153 L C -0.031 176.867 176.870 0.048 0.000 1.164 153 L CA -0.139 54.740 54.840 0.066 0.000 0.858 153 L CB 0.144 42.228 42.059 0.041 0.000 1.329 153 L HN 0.298 nan 8.230 nan 0.000 0.514 154 K N 1.425 121.828 120.400 0.004 0.000 2.371 154 K HA 0.450 4.847 4.320 0.129 0.000 0.251 154 K C -1.366 175.232 176.600 -0.002 0.000 0.934 154 K CA -0.794 55.490 56.287 -0.005 0.000 0.798 154 K CB 3.277 35.742 32.500 -0.060 0.000 1.204 154 K HN -0.076 nan 8.250 nan 0.000 0.427 155 L N 3.547 124.796 121.223 0.044 0.000 2.410 155 L HA 0.081 4.498 4.340 0.129 0.000 0.273 155 L C 0.555 177.447 176.870 0.038 0.000 1.144 155 L CA 0.544 55.420 54.840 0.060 0.000 0.863 155 L CB 0.089 42.224 42.059 0.127 0.000 1.140 155 L HN 0.677 nan 8.230 nan 0.000 0.463 156 L N 4.694 125.890 121.223 -0.046 0.000 2.575 156 L HA 0.505 4.922 4.340 0.129 0.000 0.228 156 L C 0.894 177.674 176.870 -0.150 0.000 1.075 156 L CA 0.263 55.055 54.840 -0.081 0.000 0.867 156 L CB -0.086 41.841 42.059 -0.219 0.000 1.097 156 L HN 0.794 nan 8.230 nan 0.000 0.485 157 G N 0.872 109.434 108.800 -0.397 0.000 2.579 157 G HA2 0.517 4.554 3.960 0.129 0.000 0.292 157 G HA3 0.517 4.554 3.960 0.129 0.000 0.292 157 G C -1.871 172.698 174.900 -0.551 0.000 1.484 157 G CA -0.548 43.988 45.100 -0.940 0.000 0.813 157 G HN 0.046 nan 8.290 nan 0.000 0.515 158 K N -0.757 119.322 120.400 -0.535 0.000 2.587 158 K HA 0.656 5.053 4.320 0.129 0.000 0.256 158 K C -0.580 176.006 176.600 -0.022 0.000 0.974 158 K CA -0.725 55.503 56.287 -0.099 0.000 0.855 158 K CB 1.897 34.455 32.500 0.096 0.000 1.292 158 K HN 1.485 nan 8.250 nan 0.000 0.444 159 G N 2.020 110.796 108.800 -0.039 0.000 3.298 159 G HA2 0.408 4.446 3.960 0.129 0.000 0.303 159 G HA3 0.408 4.446 3.960 0.129 0.000 0.303 159 G C 0.230 175.010 174.900 -0.201 0.000 1.668 159 G CA 0.162 45.212 45.100 -0.084 0.000 0.733 159 G HN 0.680 nan 8.290 nan 0.000 0.453 160 T N 0.631 115.087 114.554 -0.163 0.000 12.566 160 T HA -0.380 4.047 4.350 0.129 0.000 0.419 160 T C 1.733 176.380 174.700 -0.088 0.000 1.442 160 T CA 2.477 64.444 62.100 -0.223 0.000 2.381 160 T CB -1.430 67.176 68.868 -0.437 0.000 2.842 160 T HN 0.467 nan 8.240 nan 0.000 0.781 161 F N 2.091 122.060 119.950 0.032 0.000 2.407 161 F HA 0.347 4.951 4.527 0.128 0.000 0.299 161 F C 1.898 177.707 175.800 0.014 0.000 1.097 161 F CA 0.279 58.295 58.000 0.027 0.000 1.422 161 F CB 0.207 39.229 39.000 0.037 0.000 1.067 161 F HN 0.673 nan 8.300 nan 0.000 0.539 162 G N 0.122 109.019 108.800 0.161 0.000 2.498 162 G HA2 0.308 4.345 3.960 0.129 0.000 0.181 162 G HA3 0.308 4.345 3.960 0.129 0.000 0.181 162 G C -1.671 173.258 174.900 0.047 0.000 1.169 162 G CA -0.740 44.414 45.100 0.090 0.000 0.992 162 G HN 0.042 nan 8.290 nan 0.000 0.490 163 K N -1.444 118.979 120.400 0.038 0.000 2.495 163 K HA 0.771 5.168 4.320 0.129 0.000 0.268 163 K C -1.230 175.381 176.600 0.019 0.000 1.008 163 K CA -0.778 55.516 56.287 0.012 0.000 0.882 163 K CB 2.281 34.794 32.500 0.020 0.000 1.443 163 K HN 1.455 nan 8.250 nan 0.000 0.447 164 V N -1.158 118.751 119.914 -0.008 0.000 2.482 164 V HA 0.624 4.822 4.120 0.129 0.000 0.295 164 V C -0.743 175.356 176.094 0.009 0.000 1.026 164 V CA -0.738 61.572 62.300 0.018 0.000 0.856 164 V CB 0.831 32.668 31.823 0.023 0.000 1.001 164 V HN 0.759 nan 8.190 nan 0.000 0.424 165 I N 5.096 125.691 120.570 0.041 0.000 2.509 165 I HA 0.423 4.671 4.170 0.129 0.000 0.293 165 I C -0.421 175.687 176.117 -0.016 0.000 1.020 165 I CA -1.043 60.279 61.300 0.038 0.000 1.088 165 I CB 2.121 40.213 38.000 0.153 0.000 1.267 165 I HN 0.605 nan 8.210 nan 0.000 0.430 166 L N 8.639 129.795 121.223 -0.111 0.000 2.500 166 L HA 0.281 4.698 4.340 0.129 0.000 0.272 166 L C -0.160 176.648 176.870 -0.103 0.000 1.149 166 L CA 0.398 55.106 54.840 -0.219 0.000 0.897 166 L CB 0.342 42.169 42.059 -0.386 0.000 1.178 166 L HN 0.432 nan 8.230 nan 0.000 0.473 167 V N 2.621 122.491 119.914 -0.074 0.000 3.046 167 V HA 0.684 4.882 4.120 0.129 0.000 0.316 167 V C -0.552 175.539 176.094 -0.005 0.000 1.104 167 V CA -1.099 61.145 62.300 -0.093 0.000 1.006 167 V CB 1.800 33.479 31.823 -0.239 0.000 1.058 167 V HN 0.815 nan 8.190 nan 0.000 0.440 168 K N 1.344 121.701 120.400 -0.073 0.000 2.345 168 K HA 0.435 4.832 4.320 0.129 0.000 0.255 168 K C -0.509 176.120 176.600 0.047 0.000 0.934 168 K CA -0.471 55.689 56.287 -0.212 0.000 0.801 168 K CB 1.929 34.155 32.500 -0.457 0.000 1.137 168 K HN 1.001 nan 8.250 nan 0.000 0.424 169 E N 3.390 123.685 120.200 0.158 0.000 2.290 169 E HA 0.017 4.445 4.350 0.129 0.000 0.277 169 E C 0.118 176.644 176.600 -0.123 0.000 1.035 169 E CA 0.053 56.494 56.400 0.069 0.000 0.873 169 E CB 0.871 30.735 29.700 0.274 0.000 1.029 169 E HN 0.506 nan 8.360 nan 0.000 0.419 170 K N 3.000 123.262 120.400 -0.230 0.000 2.057 170 K HA -0.153 4.244 4.320 0.129 0.000 0.207 170 K C 1.785 178.305 176.600 -0.133 0.000 1.049 170 K CA 1.352 57.538 56.287 -0.168 0.000 0.931 170 K CB -0.041 32.353 32.500 -0.176 0.000 0.714 170 K HN 0.572 nan 8.250 nan 0.000 0.440 171 A N 0.737 123.467 122.820 -0.150 0.000 2.070 171 A HA -0.134 4.264 4.320 0.129 0.000 0.220 171 A C 1.959 179.514 177.584 -0.049 0.000 1.159 171 A CA 2.072 54.051 52.037 -0.096 0.000 0.656 171 A CB -0.475 18.463 19.000 -0.103 0.000 0.800 171 A HN 0.499 nan 8.150 nan 0.000 0.453 172 T N -7.125 107.408 114.554 -0.035 0.000 2.993 172 T HA 0.423 4.851 4.350 0.129 0.000 0.260 172 T C 1.398 176.077 174.700 -0.035 0.000 0.939 172 T CA 1.022 63.121 62.100 -0.003 0.000 0.886 172 T CB 0.168 69.075 68.868 0.066 0.000 1.209 172 T HN 1.688 nan 8.240 nan 0.000 0.518 173 G N 1.955 110.701 108.800 -0.090 0.000 2.168 173 G HA2 -0.284 3.753 3.960 0.129 0.000 0.263 173 G HA3 -0.284 3.753 3.960 0.129 0.000 0.263 173 G C 0.112 174.838 174.900 -0.290 0.000 0.977 173 G CA 0.199 45.196 45.100 -0.170 0.000 0.659 173 G HN 0.732 nan 8.290 nan 0.000 0.533 174 R N -0.754 119.619 120.500 -0.211 0.000 2.459 174 R HA 0.570 4.988 4.340 0.129 0.000 0.281 174 R C -0.365 175.638 176.300 -0.495 0.000 1.050 174 R CA -0.487 55.454 56.100 -0.265 0.000 1.055 174 R CB 0.452 30.664 30.300 -0.148 0.000 1.045 174 R HN 0.255 nan 8.270 nan 0.000 0.495 175 Y N 1.748 121.831 120.300 -0.362 0.000 2.361 175 Y HA 0.354 4.981 4.550 0.129 0.000 0.332 175 Y C -0.440 175.114 175.900 -0.576 0.000 1.101 175 Y CA -0.190 57.714 58.100 -0.327 0.000 1.137 175 Y CB 1.029 39.358 38.460 -0.219 0.000 1.207 175 Y HN 0.422 nan 8.280 nan 0.000 0.463 176 Y N -0.156 120.225 120.300 0.136 0.000 2.644 176 Y HA 0.713 5.340 4.550 0.128 0.000 0.338 176 Y C -0.545 175.388 175.900 0.054 0.000 1.119 176 Y CA -1.798 56.380 58.100 0.129 0.000 1.060 176 Y CB 1.560 40.076 38.460 0.093 0.000 1.294 176 Y HN 0.587 nan 8.280 nan 0.000 0.472 177 A N 2.157 125.174 122.820 0.328 0.000 2.292 177 A HA 0.684 5.081 4.320 0.129 0.000 0.319 177 A C -0.870 176.805 177.584 0.152 0.000 1.206 177 A CA -0.625 51.533 52.037 0.202 0.000 0.835 177 A CB 0.514 19.676 19.000 0.269 0.000 1.164 177 A HN 0.776 nan 8.150 nan 0.000 0.505 178 M N 3.422 123.069 119.600 0.079 0.000 2.066 178 M HA 0.292 4.849 4.480 0.129 0.000 0.340 178 M C -0.271 176.077 176.300 0.080 0.000 1.053 178 M CA -0.326 55.002 55.300 0.048 0.000 0.983 178 M CB 0.632 33.224 32.600 -0.014 0.000 1.520 178 M HN 0.706 nan 8.290 nan 0.000 0.428 179 K N 6.220 126.692 120.400 0.120 0.000 2.276 179 K HA 0.448 4.845 4.320 0.129 0.000 0.285 179 K C -1.431 175.223 176.600 0.089 0.000 1.062 179 K CA -0.201 56.172 56.287 0.143 0.000 0.918 179 K CB 0.583 33.222 32.500 0.232 0.000 1.055 179 K HN 0.744 nan 8.250 nan 0.000 0.477 180 I N 7.162 127.756 120.570 0.039 0.000 2.411 180 I HA 0.230 4.478 4.170 0.129 0.000 0.284 180 I C -0.764 175.337 176.117 -0.026 0.000 1.012 180 I CA -0.791 60.484 61.300 -0.041 0.000 1.119 180 I CB 1.192 39.173 38.000 -0.030 0.000 1.261 180 I HN 0.409 nan 8.210 nan 0.000 0.448 181 L N 6.146 127.323 121.223 -0.077 0.000 2.325 181 L HA 0.525 4.942 4.340 0.129 0.000 0.278 181 L C -0.079 176.721 176.870 -0.117 0.000 1.023 181 L CA -1.149 53.660 54.840 -0.051 0.000 0.811 181 L CB 0.952 42.992 42.059 -0.030 0.000 1.249 181 L HN 0.348 nan 8.230 nan 0.000 0.431 182 K N 2.601 122.969 120.400 -0.054 0.000 2.349 182 K HA 0.141 4.538 4.320 0.129 0.000 0.288 182 K C 0.581 177.133 176.600 -0.081 0.000 1.058 182 K CA -0.108 56.138 56.287 -0.068 0.000 0.953 182 K CB 1.224 33.715 32.500 -0.014 0.000 0.997 182 K HN 0.525 nan 8.250 nan 0.000 0.477 183 K N 1.963 122.287 120.400 -0.127 0.000 2.059 183 K HA -0.284 4.113 4.320 0.129 0.000 0.212 183 K C 1.789 178.406 176.600 0.029 0.000 1.050 183 K CA 1.962 58.208 56.287 -0.068 0.000 0.927 183 K CB 0.087 32.569 32.500 -0.030 0.000 0.714 183 K HN 0.609 nan 8.250 nan 0.000 0.447 184 E N 0.538 120.751 120.200 0.021 0.000 2.023 184 E HA -0.207 4.220 4.350 0.129 0.000 0.196 184 E C 1.911 178.536 176.600 0.040 0.000 1.003 184 E CA 1.804 58.226 56.400 0.036 0.000 0.809 184 E CB 0.060 29.780 29.700 0.033 0.000 0.755 184 E HN 0.053 nan 8.360 nan 0.000 0.449 185 V N 1.360 121.301 119.914 0.045 0.000 2.287 185 V HA -0.287 3.911 4.120 0.129 0.000 0.248 185 V C 2.423 178.548 176.094 0.053 0.000 1.053 185 V CA 1.524 63.870 62.300 0.078 0.000 1.027 185 V CB -0.540 31.355 31.823 0.119 0.000 0.646 185 V HN 0.394 nan 8.190 nan 0.000 0.447 186 I N -0.075 120.498 120.570 0.004 0.000 2.194 186 I HA -0.210 4.038 4.170 0.129 0.000 0.246 186 I C 2.463 178.556 176.117 -0.039 0.000 1.093 186 I CA 1.598 62.854 61.300 -0.074 0.000 1.355 186 I CB -1.131 36.838 38.000 -0.052 0.000 1.046 186 I HN 0.176 nan 8.210 nan 0.000 0.413 187 V N 1.120 121.049 119.914 0.026 0.000 2.270 187 V HA -0.220 3.977 4.120 0.129 0.000 0.245 187 V C 2.787 178.876 176.094 -0.009 0.000 1.043 187 V CA 1.783 64.089 62.300 0.010 0.000 1.014 187 V CB -1.034 30.804 31.823 0.025 0.000 0.645 187 V HN 0.458 nan 8.190 nan 0.000 0.447 188 A N -0.294 122.534 122.820 0.012 0.000 1.933 188 A HA -0.177 4.220 4.320 0.129 0.000 0.218 188 A C 2.043 179.643 177.584 0.027 0.000 1.175 188 A CA 1.476 53.527 52.037 0.022 0.000 0.628 188 A CB -0.292 18.733 19.000 0.041 0.000 0.814 188 A HN 0.499 nan 8.150 nan 0.000 0.444 189 K N -0.586 119.830 120.400 0.028 0.000 2.458 189 K HA 0.044 4.442 4.320 0.129 0.000 0.194 189 K C -0.336 176.241 176.600 -0.039 0.000 1.024 189 K CA 0.435 56.750 56.287 0.047 0.000 1.108 189 K CB 0.005 32.597 32.500 0.153 0.000 0.846 189 K HN 0.508 nan 8.250 nan 0.000 0.518 190 D N 1.419 121.776 120.400 -0.071 0.000 3.041 190 D HA -0.128 4.590 4.640 0.129 0.000 0.220 190 D C -0.113 176.057 176.300 -0.218 0.000 1.157 190 D CA 0.564 54.495 54.000 -0.115 0.000 0.876 190 D CB -0.156 40.594 40.800 -0.083 0.000 1.107 190 D HN 0.283 nan 8.370 nan 0.000 0.422 191 E N -0.055 119.991 120.200 -0.257 0.000 2.403 191 E HA 0.047 4.474 4.350 0.129 0.000 0.187 191 E C 1.941 178.432 176.600 -0.181 0.000 1.073 191 E CA -0.009 56.191 56.400 -0.334 0.000 0.888 191 E CB 0.586 29.916 29.700 -0.617 0.000 1.035 191 E HN 0.292 nan 8.360 nan 0.000 0.471 192 V N 1.136 120.977 119.914 -0.122 0.000 2.244 192 V HA -0.233 3.965 4.120 0.129 0.000 0.244 192 V C 2.399 178.507 176.094 0.022 0.000 1.042 192 V CA 2.056 64.369 62.300 0.020 0.000 1.006 192 V CB -0.674 31.118 31.823 -0.051 0.000 0.641 192 V HN 0.305 nan 8.190 nan 0.000 0.446 193 A N -1.246 121.520 122.820 -0.089 0.000 2.070 193 A HA -0.242 4.155 4.320 0.129 0.000 0.220 193 A C 1.938 179.553 177.584 0.052 0.000 1.159 193 A CA 1.895 53.910 52.037 -0.038 0.000 0.656 193 A CB -0.822 18.125 19.000 -0.088 0.000 0.800 193 A HN 0.784 nan 8.150 nan 0.000 0.453 194 H N -1.403 117.679 119.070 0.019 0.000 2.403 194 H HA -0.048 4.586 4.556 0.130 0.000 0.298 194 H C 2.277 177.643 175.328 0.063 0.000 1.059 194 H CA 1.177 57.231 56.048 0.010 0.000 1.363 194 H CB 0.112 29.849 29.762 -0.041 0.000 1.410 194 H HN 0.464 nan 8.280 nan 0.000 0.528 195 T N 1.396 116.085 114.554 0.225 0.000 2.720 195 T HA -0.139 4.288 4.350 0.129 0.000 0.268 195 T C 2.104 177.041 174.700 0.394 0.000 1.037 195 T CA 1.026 63.310 62.100 0.307 0.000 1.144 195 T CB -0.235 68.784 68.868 0.251 0.000 0.864 195 T HN 0.216 nan 8.240 nan 0.000 0.444 196 L N 0.596 122.007 121.223 0.312 0.000 2.056 196 L HA -0.083 4.334 4.340 0.129 0.000 0.207 196 L C 2.949 179.929 176.870 0.185 0.000 1.078 196 L CA 1.139 56.148 54.840 0.282 0.000 0.749 196 L CB -1.365 40.818 42.059 0.206 0.000 0.901 196 L HN 0.251 nan 8.230 nan 0.000 0.433 197 T N -0.532 114.112 114.554 0.149 0.000 2.684 197 T HA -0.272 4.155 4.350 0.129 0.000 0.267 197 T C 1.805 176.556 174.700 0.085 0.000 1.036 197 T CA 1.905 64.067 62.100 0.103 0.000 1.148 197 T CB -0.155 68.776 68.868 0.104 0.000 0.863 197 T HN 0.392 nan 8.240 nan 0.000 0.436 198 E N 0.865 121.124 120.200 0.098 0.000 2.077 198 E HA -0.211 4.216 4.350 0.129 0.000 0.193 198 E C 2.235 178.802 176.600 -0.055 0.000 0.989 198 E CA 1.224 57.636 56.400 0.020 0.000 0.800 198 E CB -0.153 29.500 29.700 -0.079 0.000 0.746 198 E HN 0.288 nan 8.360 nan 0.000 0.452 199 N N 0.587 119.351 118.700 0.107 0.000 2.069 199 N HA -0.185 4.633 4.740 0.129 0.000 0.191 199 N C 1.756 177.223 175.510 -0.071 0.000 1.031 199 N CA 1.663 54.790 53.050 0.128 0.000 0.852 199 N CB -0.048 38.564 38.487 0.209 0.000 1.018 199 N HN 0.137 nan 8.380 nan 0.000 0.423 200 R N -0.382 120.099 120.500 -0.031 0.000 2.073 200 R HA -0.042 4.376 4.340 0.129 0.000 0.234 200 R C 2.173 178.411 176.300 -0.103 0.000 1.134 200 R CA 1.318 57.376 56.100 -0.069 0.000 0.952 200 R CB -0.550 29.740 30.300 -0.017 0.000 0.850 200 R HN 0.104 nan 8.270 nan 0.000 0.433 201 V N 1.709 121.571 119.914 -0.087 0.000 2.295 201 V HA -0.244 3.953 4.120 0.129 0.000 0.246 201 V C 2.382 178.325 176.094 -0.251 0.000 1.049 201 V CA 1.716 63.938 62.300 -0.130 0.000 1.024 201 V CB -0.462 31.317 31.823 -0.074 0.000 0.648 201 V HN 0.277 nan 8.190 nan 0.000 0.447 202 L N -0.612 120.425 121.223 -0.311 0.000 2.042 202 L HA -0.267 4.151 4.340 0.129 0.000 0.210 202 L C 2.720 179.413 176.870 -0.295 0.000 1.076 202 L CA 1.748 56.376 54.840 -0.354 0.000 0.749 202 L CB -0.545 41.332 42.059 -0.303 0.000 0.893 202 L HN 0.396 nan 8.230 nan 0.000 0.432 203 Q N -0.714 118.867 119.800 -0.365 0.000 2.119 203 Q HA -0.202 4.216 4.340 0.129 0.000 0.201 203 Q C 1.788 177.674 176.000 -0.191 0.000 0.972 203 Q CA 1.434 56.940 55.803 -0.495 0.000 0.847 203 Q CB -0.135 28.215 28.738 -0.647 0.000 0.903 203 Q HN 0.371 nan 8.270 nan 0.000 0.433 204 N N 0.425 119.048 118.700 -0.128 0.000 2.463 204 N HA -0.055 4.762 4.740 0.129 0.000 0.181 204 N C -0.469 175.055 175.510 0.024 0.000 1.078 204 N CA 0.278 53.304 53.050 -0.040 0.000 0.902 204 N CB 0.409 38.868 38.487 -0.046 0.000 0.970 204 N HN 0.120 nan 8.380 nan 0.000 0.451 205 S N -0.238 115.466 115.700 0.008 0.000 2.472 205 S HA 0.622 5.169 4.470 0.129 0.000 0.303 205 S C -0.514 174.132 174.600 0.076 0.000 1.099 205 S CA -0.906 57.378 58.200 0.140 0.000 1.077 205 S CB 2.151 65.404 63.200 0.089 0.000 1.031 205 S HN 0.039 nan 8.310 nan 0.000 0.487 206 R N 2.602 123.159 120.500 0.095 0.000 2.518 206 R HA 0.419 4.836 4.340 0.129 0.000 0.296 206 R C -1.515 174.607 176.300 -0.297 0.000 1.080 206 R CA -0.413 55.646 56.100 -0.069 0.000 0.922 206 R CB 1.313 31.608 30.300 -0.008 0.000 1.184 206 R HN 0.913 nan 8.270 nan 0.000 0.445 207 H N 3.802 122.615 119.070 -0.427 0.000 3.038 207 H HA 0.208 4.841 4.556 0.128 0.000 0.362 207 H C -2.105 172.911 175.328 -0.521 0.000 1.167 207 H CA -1.449 54.253 56.048 -0.577 0.000 1.197 207 H CB 2.880 32.196 29.762 -0.742 0.000 1.840 207 H HN 0.156 nan 8.280 nan 0.000 0.540 208 P HA -0.075 nan 4.420 nan 0.000 0.221 208 P C 0.464 177.291 177.300 -0.789 0.000 1.145 208 P CA 1.113 63.555 63.100 -1.097 0.000 0.795 208 P CB 0.053 30.717 31.700 -1.727 0.000 0.775 209 F N -1.470 118.563 119.950 0.138 0.000 2.698 209 F HA 0.311 4.916 4.527 0.129 0.000 0.304 209 F C 0.843 176.726 175.800 0.138 0.000 1.108 209 F CA -0.792 57.292 58.000 0.141 0.000 1.263 209 F CB -0.365 38.728 39.000 0.154 0.000 1.013 209 F HN -0.252 nan 8.300 nan 0.000 0.532 210 L N 0.262 121.605 121.223 0.200 0.000 2.307 210 L HA 0.430 4.847 4.340 0.129 0.000 0.284 210 L C 0.469 177.416 176.870 0.128 0.000 1.023 210 L CA -0.708 54.242 54.840 0.183 0.000 0.810 210 L CB 1.518 43.625 42.059 0.080 0.000 1.231 210 L HN -0.140 nan 8.230 nan 0.000 0.423 211 T N 2.636 117.321 114.554 0.218 0.000 2.866 211 T HA 0.189 4.617 4.350 0.129 0.000 0.293 211 T C 0.390 175.133 174.700 0.071 0.000 1.005 211 T CA -0.201 62.002 62.100 0.170 0.000 1.162 211 T CB 0.576 69.599 68.868 0.258 0.000 0.968 211 T HN 0.655 nan 8.240 nan 0.000 0.530 212 A N 3.729 126.587 122.820 0.063 0.000 2.331 212 A HA 0.612 5.009 4.320 0.129 0.000 0.283 212 A C -0.223 177.398 177.584 0.061 0.000 1.142 212 A CA -0.680 51.377 52.037 0.033 0.000 0.812 212 A CB 0.356 19.378 19.000 0.037 0.000 1.074 212 A HN 0.733 nan 8.150 nan 0.000 0.497 213 L N 2.019 123.264 121.223 0.037 0.000 2.264 213 L HA 0.545 4.962 4.340 0.129 0.000 0.289 213 L C 0.922 177.845 176.870 0.089 0.000 1.044 213 L CA -0.108 54.775 54.840 0.071 0.000 0.807 213 L CB 1.230 43.313 42.059 0.040 0.000 1.192 213 L HN 0.819 nan 8.230 nan 0.000 0.425 214 K N 4.177 124.539 120.400 -0.063 0.000 2.078 214 K HA 0.158 4.555 4.320 0.129 0.000 0.203 214 K C -0.806 175.521 176.600 -0.455 0.000 1.043 214 K CA 1.322 57.381 56.287 -0.380 0.000 0.960 214 K CB 0.101 32.148 32.500 -0.754 0.000 0.761 214 K HN 0.542 nan 8.250 nan 0.000 0.448 215 Y N -0.617 119.753 120.300 0.116 0.000 2.492 215 Y HA 0.505 5.132 4.550 0.130 0.000 0.346 215 Y C -0.762 175.265 175.900 0.212 0.000 0.997 215 Y CA -1.296 56.920 58.100 0.193 0.000 1.025 215 Y CB 2.380 40.995 38.460 0.258 0.000 1.263 215 Y HN -0.212 nan 8.280 nan 0.000 0.454 216 S N 3.524 119.439 115.700 0.357 0.000 2.503 216 S HA 0.848 5.395 4.470 0.129 0.000 0.301 216 S C -1.292 173.417 174.600 0.180 0.000 1.087 216 S CA -0.752 57.440 58.200 -0.012 0.000 1.042 216 S CB 1.011 63.891 63.200 -0.533 0.000 1.043 216 S HN 0.516 nan 8.310 nan 0.000 0.489 217 F N -0.043 119.973 119.950 0.110 0.000 2.668 217 F HA 0.703 5.308 4.527 0.129 0.000 0.309 217 F C -1.006 174.897 175.800 0.172 0.000 1.117 217 F CA -1.139 56.962 58.000 0.168 0.000 0.951 217 F CB 1.159 40.212 39.000 0.090 0.000 1.323 217 F HN 0.570 nan 8.300 nan 0.000 0.451 218 Q N 0.994 120.982 119.800 0.314 0.000 2.351 218 Q HA 0.769 5.186 4.340 0.129 0.000 0.273 218 Q C -1.062 175.039 176.000 0.169 0.000 1.077 218 Q CA -0.675 55.146 55.803 0.030 0.000 0.843 218 Q CB 2.586 31.214 28.738 -0.182 0.000 1.367 218 Q HN 0.956 nan 8.270 nan 0.000 0.449 219 T N -3.055 111.514 114.554 0.025 0.000 2.768 219 T HA 0.232 4.659 4.350 0.129 0.000 0.268 219 T C 1.335 176.026 174.700 -0.014 0.000 0.969 219 T CA 0.103 62.225 62.100 0.037 0.000 1.008 219 T CB 0.330 69.187 68.868 -0.018 0.000 1.371 219 T HN 0.836 nan 8.240 nan 0.000 0.587 220 H N 1.037 120.142 119.070 0.059 0.000 2.319 220 H HA -0.076 4.558 4.556 0.129 0.000 0.299 220 H C 1.039 176.384 175.328 0.028 0.000 1.092 220 H CA 2.130 58.208 56.048 0.050 0.000 1.302 220 H CB -0.640 29.146 29.762 0.040 0.000 1.373 220 H HN 0.762 nan 8.280 nan 0.000 0.497 221 D N -0.182 119.870 120.400 -0.580 0.000 2.433 221 D HA 0.163 4.881 4.640 0.129 0.000 0.211 221 D C 0.458 176.600 176.300 -0.264 0.000 1.114 221 D CA -0.283 53.538 54.000 -0.297 0.000 0.837 221 D CB 0.372 41.042 40.800 -0.218 0.000 0.984 221 D HN 0.216 nan 8.370 nan 0.000 0.505 222 R N -0.245 120.069 120.500 -0.310 0.000 2.744 222 R HA 0.685 5.102 4.340 0.129 0.000 0.279 222 R C -1.071 174.974 176.300 -0.425 0.000 0.977 222 R CA -0.754 55.164 56.100 -0.303 0.000 0.906 222 R CB 2.320 32.477 30.300 -0.238 0.000 1.197 222 R HN -0.066 nan 8.270 nan 0.000 0.463 223 L N 1.434 122.339 121.223 -0.530 0.000 2.346 223 L HA 0.639 5.056 4.340 0.129 0.000 0.276 223 L C -0.967 175.558 176.870 -0.574 0.000 1.006 223 L CA -0.830 53.558 54.840 -0.753 0.000 0.817 223 L CB 2.106 43.458 42.059 -1.179 0.000 1.272 223 L HN 0.595 nan 8.230 nan 0.000 0.421 224 C N 2.331 121.230 119.300 -0.669 0.000 2.482 224 C HA 0.635 5.173 4.460 0.129 0.000 0.317 224 C C -0.629 173.974 174.990 -0.646 0.000 1.197 224 C CA -0.868 57.731 59.018 -0.698 0.000 1.432 224 C CB 1.006 27.964 27.740 -1.303 0.000 2.062 224 C HN 0.463 nan 8.230 nan 0.000 0.471 225 F N 2.017 121.876 119.950 -0.151 0.000 2.467 225 F HA 0.546 5.151 4.527 0.131 0.000 0.336 225 F C 0.102 175.869 175.800 -0.055 0.000 1.123 225 F CA -0.703 57.263 58.000 -0.056 0.000 0.964 225 F CB 1.432 40.437 39.000 0.008 0.000 1.136 225 F HN 0.225 nan 8.300 nan 0.000 0.447 226 V N 5.532 125.533 119.914 0.145 0.000 2.333 226 V HA 0.459 4.657 4.120 0.129 0.000 0.274 226 V C -0.006 176.114 176.094 0.042 0.000 1.028 226 V CA -0.388 61.931 62.300 0.032 0.000 0.851 226 V CB 0.982 32.794 31.823 -0.019 0.000 1.000 226 V HN 0.758 nan 8.190 nan 0.000 0.456 227 M N 2.489 122.178 119.600 0.148 0.000 2.690 227 M HA 0.493 5.050 4.480 0.129 0.000 0.302 227 M C -0.041 176.473 176.300 0.356 0.000 1.234 227 M CA -0.703 54.718 55.300 0.201 0.000 0.853 227 M CB 2.358 35.069 32.600 0.185 0.000 1.748 227 M HN 0.488 nan 8.290 nan 0.000 0.469 228 E N 1.093 121.484 120.200 0.318 0.000 2.502 228 E HA -0.094 4.333 4.350 0.129 0.000 0.261 228 E C -1.423 175.372 176.600 0.326 0.000 0.974 228 E CA 0.448 57.048 56.400 0.332 0.000 0.936 228 E CB 0.471 30.294 29.700 0.206 0.000 0.926 228 E HN 0.353 nan 8.360 nan 0.000 0.459 229 Y N 2.161 122.564 120.300 0.172 0.000 2.336 229 Y HA 0.347 4.975 4.550 0.130 0.000 0.335 229 Y C -0.475 175.520 175.900 0.157 0.000 1.046 229 Y CA -1.202 56.991 58.100 0.154 0.000 1.198 229 Y CB 0.720 39.245 38.460 0.109 0.000 1.182 229 Y HN 0.440 nan 8.280 nan 0.000 0.502 230 A N 6.274 129.044 122.820 -0.084 0.000 2.506 230 A HA 0.189 4.587 4.320 0.129 0.000 0.320 230 A C 0.960 178.301 177.584 -0.405 0.000 1.424 230 A CA -0.523 51.416 52.037 -0.162 0.000 1.044 230 A CB -0.481 18.532 19.000 0.020 0.000 1.140 230 A HN 0.960 nan 8.150 nan 0.000 0.538 231 N N 2.636 120.944 118.700 -0.652 0.000 2.348 231 N HA -0.130 4.687 4.740 0.129 0.000 0.185 231 N C 1.626 177.149 175.510 0.022 0.000 1.019 231 N CA 1.630 54.403 53.050 -0.461 0.000 0.880 231 N CB 0.123 38.479 38.487 -0.219 0.000 0.965 231 N HN 0.723 nan 8.380 nan 0.000 0.437 232 G N -0.754 107.997 108.800 -0.082 0.000 2.985 232 G HA2 0.333 4.371 3.960 0.129 0.000 0.209 232 G HA3 0.333 4.371 3.960 0.129 0.000 0.209 232 G C 0.698 175.493 174.900 -0.176 0.000 1.165 232 G CA 0.484 45.503 45.100 -0.134 0.000 0.776 232 G HN 0.552 nan 8.290 nan 0.000 0.541 233 G N -0.104 108.446 108.800 -0.417 0.000 2.796 233 G HA2 -0.203 3.834 3.960 0.129 0.000 0.226 233 G HA3 -0.203 3.834 3.960 0.129 0.000 0.226 233 G C -0.393 174.360 174.900 -0.244 0.000 1.381 233 G CA -0.406 44.233 45.100 -0.767 0.000 0.867 233 G HN 0.458 nan 8.290 nan 0.000 0.552 234 E N -0.420 119.679 120.200 -0.169 0.000 2.343 234 E HA 0.416 4.844 4.350 0.129 0.000 0.269 234 E C 1.623 178.339 176.600 0.194 0.000 1.047 234 E CA -0.569 55.868 56.400 0.062 0.000 0.874 234 E CB 1.105 30.907 29.700 0.170 0.000 1.033 234 E HN 0.428 nan 8.360 nan 0.000 0.409 235 L N 2.064 123.398 121.223 0.186 0.000 2.129 235 L HA -0.222 4.196 4.340 0.129 0.000 0.212 235 L C 2.160 179.213 176.870 0.306 0.000 1.087 235 L CA 0.867 55.864 54.840 0.261 0.000 0.757 235 L CB -0.362 41.794 42.059 0.162 0.000 0.896 235 L HN 0.646 nan 8.230 nan 0.000 0.434 236 F N 0.369 120.384 119.950 0.109 0.000 2.126 236 F HA -0.294 4.309 4.527 0.128 0.000 0.299 236 F C 2.280 178.122 175.800 0.069 0.000 1.096 236 F CA 1.245 59.293 58.000 0.080 0.000 1.255 236 F CB -0.615 38.438 39.000 0.088 0.000 0.997 236 F HN -0.015 nan 8.300 nan 0.000 0.479 237 F N 0.554 120.418 119.950 -0.144 0.000 2.069 237 F HA -0.269 4.334 4.527 0.128 0.000 0.298 237 F C 2.851 178.444 175.800 -0.344 0.000 1.113 237 F CA 2.338 60.136 58.000 -0.337 0.000 1.214 237 F CB -0.727 38.063 39.000 -0.349 0.000 0.978 237 F HN 0.013 nan 8.300 nan 0.000 0.474 238 H N 0.238 119.408 119.070 0.167 0.000 2.321 238 H HA -0.140 4.494 4.556 0.129 0.000 0.300 238 H C 2.591 177.910 175.328 -0.014 0.000 1.087 238 H CA 1.929 58.030 56.048 0.088 0.000 1.319 238 H CB -0.830 29.016 29.762 0.140 0.000 1.379 238 H HN 0.334 nan 8.280 nan 0.000 0.501 239 L N 0.339 121.580 121.223 0.030 0.000 2.083 239 L HA -0.166 4.252 4.340 0.129 0.000 0.209 239 L C 2.630 179.362 176.870 -0.229 0.000 1.083 239 L CA 0.852 55.548 54.840 -0.239 0.000 0.752 239 L CB -0.297 41.606 42.059 -0.261 0.000 0.899 239 L HN 0.165 nan 8.230 nan 0.000 0.433 240 S N -0.402 115.119 115.700 -0.297 0.000 2.370 240 S HA -0.204 4.343 4.470 0.129 0.000 0.226 240 S C 1.998 176.419 174.600 -0.299 0.000 1.033 240 S CA 1.349 59.330 58.200 -0.366 0.000 1.011 240 S CB -0.174 62.667 63.200 -0.599 0.000 0.852 240 S HN 0.402 nan 8.310 nan 0.000 0.457 241 R N 0.806 121.122 120.500 -0.307 0.000 2.075 241 R HA 0.074 4.491 4.340 0.129 0.000 0.226 241 R C 2.122 178.347 176.300 -0.125 0.000 1.114 241 R CA 1.099 57.061 56.100 -0.230 0.000 0.972 241 R CB -0.112 30.032 30.300 -0.260 0.000 0.869 241 R HN 0.457 nan 8.270 nan 0.000 0.437 242 E N -0.218 119.936 120.200 -0.077 0.000 2.442 242 E HA -0.004 4.423 4.350 0.129 0.000 0.195 242 E C 0.823 177.385 176.600 -0.063 0.000 1.030 242 E CA -0.018 56.369 56.400 -0.021 0.000 0.869 242 E CB 0.354 30.115 29.700 0.102 0.000 0.857 242 E HN 0.188 nan 8.360 nan 0.000 0.505 243 R N -0.396 120.027 120.500 -0.127 0.000 1.364 243 R HA -0.231 4.187 4.340 0.129 0.000 0.054 243 R C -0.119 176.071 176.300 -0.184 0.000 0.950 243 R CA 1.829 57.845 56.100 -0.140 0.000 1.972 243 R CB -1.352 28.889 30.300 -0.098 0.000 0.282 243 R HN 0.193 nan 8.270 nan 0.000 0.723 244 V N -2.456 117.367 119.914 -0.152 0.000 3.114 244 V HA 0.796 4.993 4.120 0.129 0.000 0.308 244 V C -0.579 175.497 176.094 -0.030 0.000 1.168 244 V CA -1.054 61.147 62.300 -0.165 0.000 1.015 244 V CB 1.850 33.624 31.823 -0.082 0.000 1.050 244 V HN 0.092 nan 8.190 nan 0.000 0.433 245 F N 1.422 121.374 119.950 0.004 0.000 2.470 245 F HA 0.793 5.395 4.527 0.126 0.000 0.329 245 F C 1.084 176.877 175.800 -0.013 0.000 1.072 245 F CA -0.709 57.292 58.000 0.002 0.000 0.989 245 F CB 1.895 40.922 39.000 0.045 0.000 1.193 245 F HN 0.917 nan 8.300 nan 0.000 0.481 246 S N 0.201 116.004 115.700 0.172 0.000 2.589 246 S HA 0.050 4.597 4.470 0.129 0.000 0.265 246 S C 1.163 175.811 174.600 0.081 0.000 1.342 246 S CA -0.248 57.995 58.200 0.072 0.000 1.005 246 S CB 0.650 63.854 63.200 0.007 0.000 0.909 246 S HN 0.805 nan 8.310 nan 0.000 0.555 247 E N 0.593 120.829 120.200 0.060 0.000 2.118 247 E HA -0.246 4.181 4.350 0.129 0.000 0.195 247 E C 0.879 177.498 176.600 0.032 0.000 0.992 247 E CA 1.661 58.118 56.400 0.095 0.000 0.804 247 E CB -0.205 29.536 29.700 0.069 0.000 0.741 247 E HN 0.750 nan 8.360 nan 0.000 0.458 248 D N -0.056 120.317 120.400 -0.045 0.000 2.097 248 D HA -0.160 4.557 4.640 0.129 0.000 0.197 248 D C 2.032 178.272 176.300 -0.100 0.000 0.984 248 D CA 0.961 54.904 54.000 -0.096 0.000 0.826 248 D CB -0.252 40.481 40.800 -0.111 0.000 0.973 248 D HN 0.151 nan 8.370 nan 0.000 0.460 249 R N 0.548 120.959 120.500 -0.149 0.000 2.092 249 R HA -0.048 4.370 4.340 0.129 0.000 0.231 249 R C 2.058 178.179 176.300 -0.298 0.000 1.119 249 R CA 1.416 57.310 56.100 -0.342 0.000 0.970 249 R CB -0.123 29.920 30.300 -0.429 0.000 0.864 249 R HN 0.084 nan 8.270 nan 0.000 0.440 250 A N 1.075 123.919 122.820 0.040 0.000 1.902 250 A HA -0.183 4.215 4.320 0.129 0.000 0.217 250 A C 2.190 179.957 177.584 0.304 0.000 1.181 250 A CA 1.448 53.646 52.037 0.267 0.000 0.623 250 A CB -0.599 18.587 19.000 0.311 0.000 0.818 250 A HN 0.430 nan 8.150 nan 0.000 0.443 251 R N -1.522 119.147 120.500 0.282 0.000 2.083 251 R HA -0.194 4.223 4.340 0.129 0.000 0.237 251 R C 1.984 178.455 176.300 0.284 0.000 1.137 251 R CA 2.043 58.332 56.100 0.315 0.000 0.951 251 R CB -0.539 29.704 30.300 -0.095 0.000 0.851 251 R HN 0.495 nan 8.270 nan 0.000 0.434 252 F N 0.417 120.332 119.950 -0.058 0.000 2.069 252 F HA -0.295 4.311 4.527 0.131 0.000 0.298 252 F C 1.670 177.456 175.800 -0.024 0.000 1.113 252 F CA 1.706 59.625 58.000 -0.135 0.000 1.214 252 F CB -0.424 38.369 39.000 -0.344 0.000 0.978 252 F HN 0.051 nan 8.300 nan 0.000 0.474 253 Y N 0.673 121.092 120.300 0.199 0.000 2.145 253 Y HA -0.018 4.608 4.550 0.127 0.000 0.286 253 Y C 2.781 178.721 175.900 0.068 0.000 1.145 253 Y CA 0.649 58.793 58.100 0.074 0.000 1.148 253 Y CB -1.646 36.914 38.460 0.167 0.000 0.981 253 Y HN 0.138 nan 8.280 nan 0.000 0.507 254 G N 0.021 109.053 108.800 0.388 0.000 2.529 254 G HA2 -0.333 3.705 3.960 0.129 0.000 0.219 254 G HA3 -0.333 3.705 3.960 0.129 0.000 0.219 254 G C 2.007 177.097 174.900 0.316 0.000 1.177 254 G CA 1.868 47.227 45.100 0.432 0.000 0.773 254 G HN 0.506 nan 8.290 nan 0.000 0.573 255 A N 0.623 123.587 122.820 0.239 0.000 1.883 255 A HA -0.093 4.304 4.320 0.129 0.000 0.217 255 A C 2.209 179.808 177.584 0.024 0.000 1.186 255 A CA 2.095 54.107 52.037 -0.042 0.000 0.624 255 A CB -0.474 18.262 19.000 -0.440 0.000 0.822 255 A HN 0.506 nan 8.150 nan 0.000 0.444 256 E N -0.575 119.487 120.200 -0.229 0.000 2.106 256 E HA -0.136 4.292 4.350 0.129 0.000 0.192 256 E C 1.929 178.508 176.600 -0.034 0.000 0.984 256 E CA 1.120 57.264 56.400 -0.426 0.000 0.806 256 E CB -0.267 28.811 29.700 -1.037 0.000 0.750 256 E HN 0.714 nan 8.360 nan 0.000 0.458 257 I N 0.600 121.190 120.570 0.033 0.000 2.179 257 I HA -0.255 3.992 4.170 0.129 0.000 0.242 257 I C 2.389 178.605 176.117 0.165 0.000 1.088 257 I CA 0.742 62.101 61.300 0.100 0.000 1.357 257 I CB -0.186 37.891 38.000 0.128 0.000 1.051 257 I HN -0.019 nan 8.210 nan 0.000 0.409 258 V N 0.079 120.120 119.914 0.212 0.000 2.287 258 V HA -0.347 3.850 4.120 0.129 0.000 0.248 258 V C 2.640 178.847 176.094 0.188 0.000 1.053 258 V CA 2.345 64.772 62.300 0.211 0.000 1.027 258 V CB -0.672 31.152 31.823 0.002 0.000 0.646 258 V HN 0.511 nan 8.190 nan 0.000 0.447 259 S N -0.200 115.673 115.700 0.290 0.000 2.370 259 S HA -0.227 4.321 4.470 0.129 0.000 0.226 259 S C 2.103 176.831 174.600 0.213 0.000 1.033 259 S CA 1.870 60.304 58.200 0.390 0.000 1.011 259 S CB -0.359 63.240 63.200 0.664 0.000 0.852 259 S HN 0.628 nan 8.310 nan 0.000 0.457 260 A N 1.215 124.086 122.820 0.085 0.000 1.898 260 A HA 0.107 4.504 4.320 0.129 0.000 0.216 260 A C 2.267 179.773 177.584 -0.129 0.000 1.181 260 A CA 1.423 53.277 52.037 -0.306 0.000 0.620 260 A CB -0.761 18.214 19.000 -0.042 0.000 0.819 260 A HN 0.582 nan 8.150 nan 0.000 0.442 261 L N -0.684 120.506 121.223 -0.055 0.000 2.109 261 L HA -0.152 4.266 4.340 0.129 0.000 0.207 261 L C 2.387 179.107 176.870 -0.250 0.000 1.086 261 L CA 1.503 56.207 54.840 -0.227 0.000 0.760 261 L CB -0.561 41.277 42.059 -0.368 0.000 0.910 261 L HN 0.426 nan 8.230 nan 0.000 0.437 262 D N -0.356 120.069 120.400 0.043 0.000 2.104 262 D HA -0.300 4.417 4.640 0.129 0.000 0.194 262 D C 2.067 178.420 176.300 0.088 0.000 0.994 262 D CA 1.451 55.510 54.000 0.098 0.000 0.830 262 D CB -0.127 40.725 40.800 0.087 0.000 0.959 262 D HN 0.307 nan 8.370 nan 0.000 0.452 263 Y N 0.849 121.131 120.300 -0.030 0.000 2.053 263 Y HA -0.209 4.417 4.550 0.126 0.000 0.277 263 Y C 2.196 178.097 175.900 0.003 0.000 1.159 263 Y CA 1.785 59.878 58.100 -0.011 0.000 1.125 263 Y CB -0.550 37.870 38.460 -0.067 0.000 0.969 263 Y HN 0.026 nan 8.280 nan 0.000 0.492 264 L N -0.662 120.558 121.223 -0.006 0.000 2.013 264 L HA -0.342 4.075 4.340 0.129 0.000 0.212 264 L C 2.533 179.420 176.870 0.029 0.000 1.073 264 L CA 2.114 56.935 54.840 -0.031 0.000 0.753 264 L CB -0.863 41.263 42.059 0.112 0.000 0.890 264 L HN 0.448 nan 8.230 nan 0.000 0.432 265 H N -1.757 117.283 119.070 -0.049 0.000 2.299 265 H HA -0.092 4.539 4.556 0.126 0.000 0.302 265 H C 2.461 177.761 175.328 -0.047 0.000 1.078 265 H CA 1.181 57.212 56.048 -0.028 0.000 1.323 265 H CB 0.226 30.014 29.762 0.045 0.000 1.381 265 H HN 0.234 nan 8.280 nan 0.000 0.498 266 S N -0.229 115.527 115.700 0.094 0.000 2.439 266 S HA -0.041 4.506 4.470 0.129 0.000 0.224 266 S C 1.727 176.288 174.600 -0.065 0.000 1.029 266 S CA 0.632 58.849 58.200 0.028 0.000 0.946 266 S CB 0.263 63.493 63.200 0.051 0.000 0.797 266 S HN 0.429 nan 8.310 nan 0.000 0.504 267 E N 0.175 120.261 120.200 -0.190 0.000 2.251 267 E HA 0.131 4.559 4.350 0.129 0.000 0.194 267 E C 1.252 177.686 176.600 -0.277 0.000 0.964 267 E CA 0.414 56.656 56.400 -0.264 0.000 0.868 267 E CB 0.215 29.642 29.700 -0.456 0.000 0.828 267 E HN 0.081 nan 8.360 nan 0.000 0.481 268 K N 0.364 120.572 120.400 -0.319 0.000 2.360 268 K HA 0.121 4.519 4.320 0.129 0.000 0.196 268 K C -0.068 176.470 176.600 -0.104 0.000 1.049 268 K CA 0.014 56.170 56.287 -0.218 0.000 1.049 268 K CB 0.519 32.864 32.500 -0.258 0.000 0.881 268 K HN -0.042 nan 8.250 nan 0.000 0.542 269 N N 0.577 119.233 118.700 -0.074 0.000 2.756 269 N HA -0.148 4.670 4.740 0.129 0.000 0.248 269 N C -1.131 174.358 175.510 -0.035 0.000 1.062 269 N CA 0.486 53.508 53.050 -0.047 0.000 0.696 269 N CB -1.622 36.836 38.487 -0.048 0.000 0.946 269 N HN -0.076 nan 8.380 nan 0.000 0.548 270 V N 0.072 119.987 119.914 0.001 0.000 2.656 270 V HA 0.592 4.789 4.120 0.129 0.000 0.307 270 V C 0.209 176.358 176.094 0.091 0.000 1.051 270 V CA -0.832 61.491 62.300 0.038 0.000 0.893 270 V CB 2.661 34.525 31.823 0.068 0.000 0.999 270 V HN -0.037 nan 8.190 nan 0.000 0.426 271 V N 4.206 124.148 119.914 0.047 0.000 2.459 271 V HA 0.280 4.477 4.120 0.129 0.000 0.295 271 V C 0.244 176.413 176.094 0.125 0.000 1.029 271 V CA -0.308 62.029 62.300 0.061 0.000 0.874 271 V CB 1.483 33.270 31.823 -0.059 0.000 0.985 271 V HN 0.901 nan 8.190 nan 0.000 0.438 272 Y N 4.025 124.356 120.300 0.051 0.000 2.269 272 Y HA 0.066 4.693 4.550 0.129 0.000 0.294 272 Y C 1.952 177.835 175.900 -0.028 0.000 1.120 272 Y CA 1.389 59.506 58.100 0.029 0.000 1.159 272 Y CB 0.102 38.564 38.460 0.004 0.000 1.024 272 Y HN 0.695 nan 8.280 nan 0.000 0.532 273 R N -1.106 119.332 120.500 -0.104 0.000 3.746 273 R HA -0.243 4.174 4.340 0.129 0.000 0.465 273 R C -0.258 175.899 176.300 -0.239 0.000 0.725 273 R CA 1.431 57.440 56.100 -0.151 0.000 1.545 273 R CB -1.952 28.268 30.300 -0.134 0.000 2.197 273 R HN 0.385 nan 8.270 nan 0.000 0.438 274 D N 0.469 120.594 120.400 -0.458 0.000 2.804 274 D HA 0.202 4.919 4.640 0.129 0.000 0.308 274 D C -0.805 175.450 176.300 -0.075 0.000 1.371 274 D CA -0.388 53.400 54.000 -0.353 0.000 0.823 274 D CB 0.330 40.836 40.800 -0.489 0.000 1.126 274 D HN -0.000 nan 8.370 nan 0.000 0.467 275 L N 2.057 123.366 121.223 0.143 0.000 2.453 275 L HA 0.284 4.701 4.340 0.129 0.000 0.272 275 L C 0.074 176.738 176.870 -0.344 0.000 1.182 275 L CA 0.887 55.784 54.840 0.095 0.000 0.858 275 L CB 0.016 42.133 42.059 0.097 0.000 1.120 275 L HN 0.231 nan 8.230 nan 0.000 0.474 276 K N 2.423 122.595 120.400 -0.380 0.000 2.736 276 K HA 0.208 4.605 4.320 0.129 0.000 0.290 276 K C -0.075 176.392 176.600 -0.221 0.000 1.033 276 K CA -0.937 54.928 56.287 -0.704 0.000 0.852 276 K CB 0.208 32.043 32.500 -1.108 0.000 1.494 276 K HN 0.355 nan 8.250 nan 0.000 0.378 277 L N 0.553 121.748 121.223 -0.045 0.000 2.127 277 L HA -0.197 4.220 4.340 0.129 0.000 0.211 277 L C 1.603 178.510 176.870 0.062 0.000 1.089 277 L CA 1.689 56.581 54.840 0.087 0.000 0.757 277 L CB -0.456 41.740 42.059 0.228 0.000 0.899 277 L HN 0.726 nan 8.230 nan 0.000 0.434 278 E N -0.281 119.877 120.200 -0.070 0.000 2.274 278 E HA -0.108 4.319 4.350 0.129 0.000 0.194 278 E C 1.163 177.749 176.600 -0.023 0.000 0.996 278 E CA 0.587 56.965 56.400 -0.038 0.000 0.840 278 E CB -0.016 29.588 29.700 -0.160 0.000 0.772 278 E HN 0.333 nan 8.360 nan 0.000 0.491 279 N N -0.132 118.528 118.700 -0.066 0.000 2.251 279 N HA 0.156 4.973 4.740 0.129 0.000 0.217 279 N C -0.887 174.585 175.510 -0.063 0.000 1.124 279 N CA 0.127 53.141 53.050 -0.061 0.000 0.843 279 N CB 0.590 39.047 38.487 -0.051 0.000 1.024 279 N HN 0.074 nan 8.380 nan 0.000 0.501 280 L N 0.940 122.143 121.223 -0.033 0.000 2.345 280 L HA 0.490 4.908 4.340 0.129 0.000 0.274 280 L C -0.173 176.686 176.870 -0.017 0.000 0.999 280 L CA -0.157 54.661 54.840 -0.038 0.000 0.849 280 L CB 1.282 43.320 42.059 -0.035 0.000 1.220 280 L HN -0.176 nan 8.230 nan 0.000 0.422 281 M N 3.235 122.827 119.600 -0.013 0.000 2.706 281 M HA 0.586 5.143 4.480 0.129 0.000 0.304 281 M C -0.786 175.486 176.300 -0.047 0.000 1.217 281 M CA -0.756 54.534 55.300 -0.017 0.000 0.922 281 M CB 2.372 34.983 32.600 0.019 0.000 1.637 281 M HN 0.354 nan 8.290 nan 0.000 0.492 282 L N 1.390 122.574 121.223 -0.066 0.000 2.307 282 L HA 0.349 4.766 4.340 0.129 0.000 0.284 282 L C -0.371 176.476 176.870 -0.038 0.000 1.023 282 L CA -0.969 53.831 54.840 -0.067 0.000 0.810 282 L CB 1.234 43.215 42.059 -0.130 0.000 1.231 282 L HN 0.680 nan 8.230 nan 0.000 0.423 283 D N 2.094 122.507 120.400 0.022 0.000 2.414 283 D HA 0.038 4.755 4.640 0.129 0.000 0.259 283 D C 0.973 177.255 176.300 -0.031 0.000 1.269 283 D CA -0.578 53.428 54.000 0.009 0.000 1.028 283 D CB 0.608 41.458 40.800 0.083 0.000 1.093 283 D HN 0.553 nan 8.370 nan 0.000 0.545 284 K N -0.853 119.528 120.400 -0.032 0.000 2.211 284 K HA -0.173 4.225 4.320 0.129 0.000 0.204 284 K C 0.282 176.845 176.600 -0.062 0.000 1.047 284 K CA 1.351 57.612 56.287 -0.043 0.000 0.935 284 K CB -0.220 32.270 32.500 -0.016 0.000 0.728 284 K HN 0.267 nan 8.250 nan 0.000 0.452 285 D N -0.091 120.295 120.400 -0.023 0.000 2.350 285 D HA 0.068 4.786 4.640 0.129 0.000 0.213 285 D C 0.994 177.178 176.300 -0.193 0.000 1.031 285 D CA 0.986 54.947 54.000 -0.065 0.000 0.861 285 D CB 0.963 41.808 40.800 0.075 0.000 0.926 285 D HN 0.543 nan 8.370 nan 0.000 0.520 286 G N 0.680 109.390 108.800 -0.150 0.000 2.163 286 G HA2 -0.184 3.854 3.960 0.129 0.000 0.213 286 G HA3 -0.184 3.854 3.960 0.129 0.000 0.213 286 G C 0.124 174.988 174.900 -0.060 0.000 0.991 286 G CA -0.484 44.521 45.100 -0.158 0.000 0.653 286 G HN 0.323 nan 8.290 nan 0.000 0.518 287 H N 0.186 119.369 119.070 0.188 0.000 2.482 287 H HA 0.416 5.049 4.556 0.127 0.000 0.344 287 H C 1.032 176.445 175.328 0.142 0.000 1.151 287 H CA -0.492 55.711 56.048 0.258 0.000 1.300 287 H CB 1.090 31.056 29.762 0.340 0.000 1.494 287 H HN 0.040 nan 8.280 nan 0.000 0.542 288 I N 2.412 123.080 120.570 0.163 0.000 2.775 288 I HA -0.103 4.144 4.170 0.129 0.000 0.290 288 I C 0.641 176.889 176.117 0.218 0.000 1.203 288 I CA 0.597 61.935 61.300 0.065 0.000 1.433 288 I CB -0.009 37.956 38.000 -0.059 0.000 1.354 288 I HN 0.262 nan 8.210 nan 0.000 0.579 289 K N 7.327 127.806 120.400 0.131 0.000 2.463 289 K HA 0.520 4.918 4.320 0.129 0.000 0.255 289 K C -0.581 176.074 176.600 0.091 0.000 0.942 289 K CA -0.708 55.674 56.287 0.158 0.000 0.814 289 K CB 2.320 34.905 32.500 0.142 0.000 1.122 289 K HN 0.415 nan 8.250 nan 0.000 0.425 290 I N 2.541 123.172 120.570 0.101 0.000 2.496 290 I HA 0.062 4.310 4.170 0.129 0.000 0.285 290 I C 1.079 177.208 176.117 0.019 0.000 1.080 290 I CA 0.017 61.297 61.300 -0.034 0.000 1.404 290 I CB 0.847 38.727 38.000 -0.199 0.000 1.403 290 I HN 0.577 nan 8.210 nan 0.000 0.539 291 T N 1.223 115.683 114.554 -0.157 0.000 2.924 291 T HA 0.388 4.815 4.350 0.129 0.000 0.291 291 T C -0.762 173.691 174.700 -0.412 0.000 1.045 291 T CA -0.643 61.384 62.100 -0.122 0.000 1.015 291 T CB 1.805 70.677 68.868 0.006 0.000 1.103 291 T HN 0.676 nan 8.240 nan 0.000 0.496 292 D N 0.724 120.940 120.400 -0.306 0.000 4.288 292 D HA -0.136 4.581 4.640 0.129 0.000 0.248 292 D C -0.765 175.264 176.300 -0.451 0.000 1.054 292 D CA 0.369 54.214 54.000 -0.258 0.000 1.179 292 D CB -1.354 39.354 40.800 -0.154 0.000 0.859 292 D HN 0.617 nan 8.370 nan 0.000 0.402 293 F N -0.087 119.838 119.950 -0.042 0.000 2.639 293 F HA 0.289 4.893 4.527 0.127 0.000 0.302 293 F C 2.293 178.014 175.800 -0.133 0.000 1.097 293 F CA 0.094 58.069 58.000 -0.041 0.000 1.294 293 F CB 0.778 39.782 39.000 0.006 0.000 1.027 293 F HN 0.403 nan 8.300 nan 0.000 0.550 294 G N 0.342 109.095 108.800 -0.078 0.000 2.470 294 G HA2 -0.154 3.883 3.960 0.129 0.000 0.220 294 G HA3 -0.154 3.883 3.960 0.129 0.000 0.220 294 G C 1.409 176.176 174.900 -0.222 0.000 1.121 294 G CA 0.574 45.622 45.100 -0.087 0.000 0.766 294 G HN 0.377 nan 8.290 nan 0.000 0.553 295 L N 0.584 121.610 121.223 -0.328 0.000 2.628 295 L HA 0.236 4.653 4.340 0.129 0.000 0.229 295 L C 0.659 177.392 176.870 -0.227 0.000 1.137 295 L CA -0.859 53.769 54.840 -0.355 0.000 0.909 295 L CB -0.093 41.718 42.059 -0.413 0.000 1.137 295 L HN 0.073 nan 8.230 nan 0.000 0.470 296 C N 0.963 120.174 119.300 -0.148 0.000 2.689 296 C HA 0.117 4.654 4.460 0.129 0.000 0.409 296 C C 0.936 175.914 174.990 -0.020 0.000 1.293 296 C CA -0.217 58.768 59.018 -0.055 0.000 2.136 296 C CB 0.339 28.124 27.740 0.076 0.000 2.719 296 C HN 0.200 nan 8.230 nan 0.000 0.644 297 K N 2.180 122.573 120.400 -0.011 0.000 2.235 297 K HA 0.377 4.774 4.320 0.129 0.000 0.266 297 K C -0.250 176.343 176.600 -0.011 0.000 0.980 297 K CA 0.119 56.396 56.287 -0.018 0.000 0.849 297 K CB 0.559 33.031 32.500 -0.047 0.000 1.098 297 K HN 0.713 nan 8.250 nan 0.000 0.445 298 E N 1.478 121.672 120.200 -0.011 0.000 2.232 298 E HA 0.444 4.871 4.350 0.129 0.000 0.265 298 E C 0.094 176.676 176.600 -0.030 0.000 1.001 298 E CA -0.555 55.837 56.400 -0.013 0.000 0.870 298 E CB 1.046 30.744 29.700 -0.004 0.000 1.175 298 E HN 0.760 nan 8.360 nan 0.000 0.407 299 G N 1.323 110.104 108.800 -0.032 0.000 2.221 299 G HA2 -0.216 3.821 3.960 0.129 0.000 0.265 299 G HA3 -0.216 3.821 3.960 0.129 0.000 0.265 299 G C -0.127 174.743 174.900 -0.050 0.000 1.041 299 G CA -0.241 44.837 45.100 -0.037 0.000 0.807 299 G HN 0.276 nan 8.290 nan 0.000 0.502 300 I N 0.434 120.968 120.570 -0.060 0.000 2.330 300 I HA 0.391 4.638 4.170 0.129 0.000 0.286 300 I C 0.301 176.373 176.117 -0.075 0.000 1.025 300 I CA -0.917 60.335 61.300 -0.081 0.000 1.197 300 I CB 1.325 39.259 38.000 -0.110 0.000 1.358 300 I HN 0.187 nan 8.210 nan 0.000 0.467 301 K N 6.370 126.733 120.400 -0.062 0.000 2.274 301 K HA 0.409 4.807 4.320 0.129 0.000 0.262 301 K C -0.148 176.427 176.600 -0.040 0.000 0.961 301 K CA -0.067 56.193 56.287 -0.044 0.000 0.833 301 K CB 0.989 33.468 32.500 -0.035 0.000 1.102 301 K HN 0.499 nan 8.250 nan 0.000 0.436 302 D N 2.419 122.801 120.400 -0.029 0.000 3.321 302 D HA -0.252 4.465 4.640 0.129 0.000 0.178 302 D C 0.861 177.144 176.300 -0.029 0.000 1.208 302 D CA 1.869 55.861 54.000 -0.014 0.000 1.074 302 D CB -0.966 39.831 40.800 -0.006 0.000 0.560 302 D HN 0.740 nan 8.370 nan 0.000 0.618 303 G N 0.262 109.053 108.800 -0.015 0.000 2.776 303 G HA2 0.313 4.350 3.960 0.129 0.000 0.209 303 G HA3 0.313 4.350 3.960 0.129 0.000 0.209 303 G C 0.625 175.502 174.900 -0.039 0.000 1.145 303 G CA 1.060 46.150 45.100 -0.017 0.000 0.791 303 G HN 0.740 nan 8.290 nan 0.000 0.530 304 A N 0.527 123.314 122.820 -0.054 0.000 2.547 304 A HA 0.484 4.881 4.320 0.129 0.000 0.233 304 A C 1.036 178.557 177.584 -0.105 0.000 1.067 304 A CA 0.830 52.825 52.037 -0.070 0.000 0.763 304 A CB 0.050 19.008 19.000 -0.070 0.000 1.007 304 A HN 0.623 nan 8.150 nan 0.000 0.506 305 T N -0.344 114.136 114.554 -0.123 0.000 2.949 305 T HA 0.774 5.201 4.350 0.129 0.000 0.287 305 T C -0.103 174.429 174.700 -0.280 0.000 1.034 305 T CA -0.425 61.560 62.100 -0.192 0.000 1.018 305 T CB 1.267 70.048 68.868 -0.144 0.000 1.135 305 T HN 1.073 nan 8.240 nan 0.000 0.532 306 M N -0.488 118.811 119.600 -0.501 0.000 2.716 306 M HA 0.717 5.274 4.480 0.129 0.000 0.278 306 M C -1.661 174.274 176.300 -0.608 0.000 1.281 306 M CA -1.137 53.840 55.300 -0.539 0.000 0.814 306 M CB 2.282 34.545 32.600 -0.561 0.000 1.719 306 M HN 0.588 nan 8.290 nan 0.000 0.457 310 C N 2.136 121.230 119.300 -0.344 0.000 3.306 310 C HA 1.069 5.606 4.460 0.129 0.000 0.335 310 C C 0.132 174.912 174.990 -0.350 0.000 1.382 310 C CA -0.106 58.705 59.018 -0.345 0.000 1.254 310 C CB 1.355 28.998 27.740 -0.162 0.000 1.555 310 C HN 2.212 nan 8.230 nan 0.000 0.463 311 G N 0.538 109.157 108.800 -0.302 0.000 2.233 311 G HA2 0.455 4.493 3.960 0.129 0.000 0.162 311 G HA3 0.455 4.493 3.960 0.129 0.000 0.162 311 G C -0.844 173.932 174.900 -0.207 0.000 1.327 311 G CA 0.209 45.160 45.100 -0.247 0.000 1.187 311 G HN 1.508 nan 8.290 nan 0.000 0.479 312 T N 2.291 116.771 114.554 -0.124 0.000 2.921 312 T HA 0.599 5.026 4.350 0.129 0.000 0.297 312 T C -1.893 172.819 174.700 0.020 0.000 1.013 312 T CA -0.574 61.492 62.100 -0.057 0.000 0.990 312 T CB 2.815 71.677 68.868 -0.010 0.000 1.023 312 T HN 0.220 nan 8.240 nan 0.000 0.447 313 P HA -0.092 nan 4.420 nan 0.000 0.216 313 P C 1.104 178.498 177.300 0.157 0.000 1.153 313 P CA 1.050 64.160 63.100 0.017 0.000 0.858 313 P CB 0.284 31.701 31.700 -0.471 0.000 0.789 314 E N -2.323 117.947 120.200 0.117 0.000 2.333 314 E HA -0.148 4.280 4.350 0.129 0.000 0.198 314 E C 0.920 177.520 176.600 -0.001 0.000 1.007 314 E CA 1.040 57.485 56.400 0.075 0.000 0.845 314 E CB -0.618 29.094 29.700 0.019 0.000 0.766 314 E HN 0.483 nan 8.360 nan 0.000 0.507 315 Y N -0.797 119.595 120.300 0.155 0.000 2.481 315 Y HA 0.263 4.888 4.550 0.126 0.000 0.247 315 Y C 0.200 176.269 175.900 0.283 0.000 1.151 315 Y CA -0.475 57.767 58.100 0.238 0.000 1.238 315 Y CB 0.524 39.063 38.460 0.131 0.000 1.179 315 Y HN -0.130 nan 8.280 nan 0.000 0.524 316 L N 1.257 122.614 121.223 0.223 0.000 2.455 316 L HA 0.214 4.631 4.340 0.129 0.000 0.272 316 L C 0.709 177.355 176.870 -0.373 0.000 1.174 316 L CA -0.473 54.319 54.840 -0.080 0.000 0.869 316 L CB 0.442 42.377 42.059 -0.206 0.000 1.130 316 L HN 0.131 nan 8.230 nan 0.000 0.474 317 A N 5.577 127.988 122.820 -0.682 0.000 2.371 317 A HA 0.369 4.767 4.320 0.129 0.000 0.257 317 A C -1.625 175.373 177.584 -0.978 0.000 1.089 317 A CA -1.255 49.957 52.037 -1.375 0.000 0.794 317 A CB 0.230 18.720 19.000 -0.851 0.000 1.029 317 A HN 0.598 nan 8.150 nan 0.000 0.488 318 P HA -0.204 nan 4.420 nan 0.000 0.216 318 P C 1.278 178.316 177.300 -0.436 0.000 1.150 318 P CA 1.660 64.370 63.100 -0.649 0.000 0.837 318 P CB 0.150 31.512 31.700 -0.564 0.000 0.786 319 E N -0.289 119.679 120.200 -0.386 0.000 2.204 319 E HA -0.084 4.343 4.350 0.129 0.000 0.194 319 E C 1.817 178.271 176.600 -0.244 0.000 0.989 319 E CA 1.133 57.394 56.400 -0.232 0.000 0.824 319 E CB -1.364 28.261 29.700 -0.125 0.000 0.756 319 E HN 0.102 nan 8.360 nan 0.000 0.477 320 V N 2.007 121.680 119.914 -0.402 0.000 2.307 320 V HA -0.225 3.973 4.120 0.129 0.000 0.245 320 V C 2.679 178.620 176.094 -0.256 0.000 1.045 320 V CA 1.487 63.546 62.300 -0.403 0.000 1.024 320 V CB -0.575 30.905 31.823 -0.571 0.000 0.651 320 V HN 0.192 nan 8.190 nan 0.000 0.449 321 L N -0.262 120.758 121.223 -0.339 0.000 2.201 321 L HA -0.089 4.328 4.340 0.129 0.000 0.212 321 L C 2.501 179.182 176.870 -0.314 0.000 1.105 321 L CA 1.005 55.612 54.840 -0.388 0.000 0.775 321 L CB -0.552 41.230 42.059 -0.461 0.000 0.913 321 L HN 0.351 nan 8.230 nan 0.000 0.440 322 E N -0.169 119.882 120.200 -0.248 0.000 2.472 322 E HA -0.211 4.216 4.350 0.129 0.000 0.200 322 E C 0.339 176.846 176.600 -0.155 0.000 1.046 322 E CA 0.564 56.857 56.400 -0.178 0.000 0.871 322 E CB -0.243 29.372 29.700 -0.142 0.000 0.806 322 E HN 0.337 nan 8.360 nan 0.000 0.533 323 D N 0.710 121.005 120.400 -0.174 0.000 2.945 323 D HA -0.140 4.577 4.640 0.129 0.000 0.225 323 D C -0.729 175.540 176.300 -0.052 0.000 1.158 323 D CA 0.360 54.280 54.000 -0.133 0.000 0.805 323 D CB -1.118 39.584 40.800 -0.162 0.000 1.098 323 D HN 0.041 nan 8.370 nan 0.000 0.426 324 N N 1.029 119.713 118.700 -0.025 0.000 2.515 324 N HA 0.202 5.020 4.740 0.129 0.000 0.279 324 N C -0.368 175.204 175.510 0.103 0.000 1.164 324 N CA -0.272 52.788 53.050 0.016 0.000 0.982 324 N CB 0.688 39.175 38.487 -0.001 0.000 1.170 324 N HN 0.115 nan 8.380 nan 0.000 0.474 325 D N 0.818 121.248 120.400 0.050 0.000 2.443 325 D HA 0.083 4.800 4.640 0.129 0.000 0.239 325 D C -0.215 176.132 176.300 0.078 0.000 1.136 325 D CA 0.820 54.826 54.000 0.011 0.000 0.879 325 D CB 0.191 40.959 40.800 -0.052 0.000 1.195 325 D HN 0.421 nan 8.370 nan 0.000 0.443 326 Y N -1.787 118.486 120.300 -0.045 0.000 2.588 326 Y HA 0.689 5.315 4.550 0.127 0.000 0.343 326 Y C 0.024 175.894 175.900 -0.049 0.000 1.065 326 Y CA -1.306 56.766 58.100 -0.048 0.000 1.038 326 Y CB 1.092 39.515 38.460 -0.062 0.000 1.297 326 Y HN 0.330 nan 8.280 nan 0.000 0.467 327 G N 0.923 109.785 108.800 0.102 0.000 2.938 327 G HA2 0.384 4.421 3.960 0.129 0.000 0.258 327 G HA3 0.384 4.421 3.960 0.129 0.000 0.258 327 G C -0.005 174.918 174.900 0.039 0.000 1.356 327 G CA -1.098 44.002 45.100 0.000 0.000 1.052 327 G HN 0.921 nan 8.290 nan 0.000 0.550 328 R N -1.067 119.380 120.500 -0.087 0.000 2.285 328 R HA 0.145 4.563 4.340 0.129 0.000 0.213 328 R C 1.932 178.133 176.300 -0.165 0.000 1.068 328 R CA 1.193 57.141 56.100 -0.254 0.000 1.004 328 R CB -0.313 29.599 30.300 -0.646 0.000 0.873 328 R HN 0.323 nan 8.270 nan 0.000 0.467 329 A N 2.052 124.896 122.820 0.039 0.000 2.125 329 A HA -0.071 4.326 4.320 0.129 0.000 0.219 329 A C 2.360 180.029 177.584 0.142 0.000 1.156 329 A CA 1.250 53.401 52.037 0.189 0.000 0.671 329 A CB -0.491 18.690 19.000 0.301 0.000 0.794 329 A HN 0.322 nan 8.150 nan 0.000 0.459 330 V N -1.666 118.303 119.914 0.091 0.000 2.380 330 V HA -0.289 3.908 4.120 0.129 0.000 0.251 330 V C 1.721 177.879 176.094 0.107 0.000 1.063 330 V CA 2.407 64.758 62.300 0.086 0.000 1.055 330 V CB -0.983 30.831 31.823 -0.013 0.000 0.657 330 V HN 0.422 nan 8.190 nan 0.000 0.455 331 D N -0.100 120.259 120.400 -0.069 0.000 2.221 331 D HA -0.166 4.552 4.640 0.129 0.000 0.204 331 D C 1.791 178.025 176.300 -0.111 0.000 0.982 331 D CA 1.943 55.831 54.000 -0.186 0.000 0.857 331 D CB -0.319 40.241 40.800 -0.399 0.000 0.934 331 D HN 0.797 nan 8.370 nan 0.000 0.475 332 W N -0.060 121.396 121.300 0.260 0.000 2.576 332 W HA 0.027 4.799 4.660 0.186 0.000 0.270 332 W C 2.347 178.992 176.519 0.211 0.000 1.255 332 W CA -0.764 56.703 57.345 0.202 0.000 1.314 332 W CB -0.393 29.175 29.460 0.179 0.000 1.101 332 W HN -0.001 nan 8.180 nan 0.000 0.595 333 W N 1.848 123.308 121.300 0.267 0.000 2.333 333 W HA -0.195 4.542 4.660 0.129 0.000 0.316 333 W C 1.942 178.580 176.519 0.198 0.000 1.215 333 W CA 2.540 59.998 57.345 0.188 0.000 1.278 333 W CB -1.059 28.467 29.460 0.111 0.000 1.154 333 W HN -0.021 nan 8.180 nan 0.000 0.486 334 G N 1.543 110.567 108.800 0.374 0.000 2.446 334 G HA2 -0.344 3.693 3.960 0.129 0.000 0.217 334 G HA3 -0.344 3.693 3.960 0.129 0.000 0.217 334 G C 1.439 176.465 174.900 0.210 0.000 1.168 334 G CA 1.322 46.610 45.100 0.313 0.000 0.771 334 G HN 0.336 nan 8.290 nan 0.000 0.551 335 L N 1.561 122.919 121.223 0.224 0.000 2.042 335 L HA 0.114 4.532 4.340 0.129 0.000 0.210 335 L C 2.786 179.742 176.870 0.144 0.000 1.076 335 L CA 2.486 57.466 54.840 0.233 0.000 0.749 335 L CB -0.987 41.306 42.059 0.390 0.000 0.893 335 L HN 0.161 nan 8.230 nan 0.000 0.432 336 G N -1.013 107.820 108.800 0.054 0.000 2.440 336 G HA2 -0.208 3.830 3.960 0.129 0.000 0.218 336 G HA3 -0.208 3.830 3.960 0.129 0.000 0.218 336 G C 1.502 176.332 174.900 -0.116 0.000 1.154 336 G CA 1.133 46.186 45.100 -0.079 0.000 0.767 336 G HN 0.348 nan 8.290 nan 0.000 0.552 337 V N 0.485 120.282 119.914 -0.195 0.000 2.295 337 V HA -0.170 4.027 4.120 0.129 0.000 0.246 337 V C 3.028 179.167 176.094 0.074 0.000 1.049 337 V CA 1.481 63.690 62.300 -0.152 0.000 1.024 337 V CB -0.519 31.225 31.823 -0.131 0.000 0.648 337 V HN 0.242 nan 8.190 nan 0.000 0.447 338 V N -0.220 119.821 119.914 0.212 0.000 2.332 338 V HA -0.341 3.856 4.120 0.129 0.000 0.248 338 V C 2.411 178.609 176.094 0.173 0.000 1.055 338 V CA 2.441 64.887 62.300 0.243 0.000 1.038 338 V CB -0.591 31.374 31.823 0.237 0.000 0.651 338 V HN 0.472 nan 8.190 nan 0.000 0.450 339 M N -1.831 117.851 119.600 0.137 0.000 2.229 339 M HA -0.155 4.402 4.480 0.129 0.000 0.264 339 M C 2.219 178.537 176.300 0.030 0.000 1.063 339 M CA 1.868 57.222 55.300 0.090 0.000 1.114 339 M CB -0.572 32.042 32.600 0.023 0.000 1.387 339 M HN 0.444 nan 8.290 nan 0.000 0.420 340 Y N 1.684 121.925 120.300 -0.097 0.000 2.114 340 Y HA -0.244 4.380 4.550 0.124 0.000 0.284 340 Y C 2.273 178.104 175.900 -0.115 0.000 1.143 340 Y CA 1.895 59.910 58.100 -0.142 0.000 1.135 340 Y CB -0.031 38.291 38.460 -0.228 0.000 0.980 340 Y HN 0.230 nan 8.280 nan 0.000 0.499 341 E N -0.228 120.073 120.200 0.167 0.000 2.058 341 E HA -0.288 4.140 4.350 0.129 0.000 0.194 341 E C 2.193 178.762 176.600 -0.053 0.000 0.997 341 E CA 1.843 58.282 56.400 0.064 0.000 0.801 341 E CB -0.257 29.490 29.700 0.079 0.000 0.746 341 E HN 0.568 nan 8.360 nan 0.000 0.450 342 M N -0.371 119.216 119.600 -0.022 0.000 2.108 342 M HA -0.176 4.381 4.480 0.129 0.000 0.261 342 M C 2.230 178.491 176.300 -0.064 0.000 1.066 342 M CA 1.530 56.790 55.300 -0.067 0.000 1.107 342 M CB -0.160 32.561 32.600 0.201 0.000 1.356 342 M HN 0.169 nan 8.290 nan 0.000 0.406 343 M N -1.928 117.630 119.600 -0.069 0.000 2.492 343 M HA -0.018 4.539 4.480 0.129 0.000 0.255 343 M C 1.494 177.687 176.300 -0.179 0.000 1.139 343 M CA 0.432 55.681 55.300 -0.084 0.000 1.096 343 M CB 0.321 32.873 32.600 -0.079 0.000 1.360 343 M HN 0.358 nan 8.290 nan 0.000 0.480 344 C N -0.621 118.513 119.300 -0.277 0.000 3.188 344 C HA 0.435 4.973 4.460 0.129 0.000 0.315 344 C C 1.699 176.579 174.990 -0.183 0.000 1.285 344 C CA 0.185 59.012 59.018 -0.319 0.000 1.729 344 C CB 0.036 27.364 27.740 -0.687 0.000 2.257 344 C HN 0.776 nan 8.230 nan 0.000 0.645 345 G N 1.970 110.682 108.800 -0.148 0.000 2.157 345 G HA2 -0.216 3.822 3.960 0.129 0.000 0.248 345 G HA3 -0.216 3.822 3.960 0.129 0.000 0.248 345 G C -0.008 174.839 174.900 -0.089 0.000 0.979 345 G CA 0.483 45.508 45.100 -0.124 0.000 0.650 345 G HN 0.774 nan 8.290 nan 0.000 0.529 346 R N -1.421 119.058 120.500 -0.034 0.000 2.734 346 R HA 0.752 5.170 4.340 0.129 0.000 0.271 346 R C -0.465 175.861 176.300 0.043 0.000 1.021 346 R CA -1.285 54.792 56.100 -0.038 0.000 0.893 346 R CB 0.830 31.092 30.300 -0.063 0.000 1.244 346 R HN 0.126 nan 8.270 nan 0.000 0.464 347 L N 1.811 122.997 121.223 -0.062 0.000 2.461 347 L HA 0.210 4.628 4.340 0.129 0.000 0.272 347 L C -1.244 175.422 176.870 -0.341 0.000 1.197 347 L CA -1.709 53.049 54.840 -0.137 0.000 0.836 347 L CB 0.935 42.963 42.059 -0.052 0.000 1.105 347 L HN 0.622 nan 8.230 nan 0.000 0.477 348 P HA -0.062 nan 4.420 nan 0.000 0.225 348 P C -0.361 176.189 177.300 -1.250 0.000 1.156 348 P CA 1.093 63.291 63.100 -1.503 0.000 0.787 348 P CB 0.190 30.671 31.700 -2.031 0.000 0.802 349 F N -0.593 119.231 119.950 -0.211 0.000 2.493 349 F HA 0.484 5.086 4.527 0.125 0.000 0.329 349 F C -0.331 175.497 175.800 0.046 0.000 1.126 349 F CA -1.210 56.760 58.000 -0.050 0.000 0.937 349 F CB 1.388 40.387 39.000 -0.000 0.000 1.146 349 F HN -0.249 nan 8.300 nan 0.000 0.442 350 Y N 3.683 124.018 120.300 0.059 0.000 2.396 350 Y HA 0.501 5.128 4.550 0.128 0.000 0.332 350 Y C -1.406 174.513 175.900 0.032 0.000 1.034 350 Y CA -0.896 57.220 58.100 0.028 0.000 1.057 350 Y CB 1.353 39.801 38.460 -0.020 0.000 1.220 350 Y HN 0.688 nan 8.280 nan 0.000 0.440 351 N N 4.761 123.018 118.700 -0.739 0.000 2.371 351 N HA 0.134 4.951 4.740 0.129 0.000 0.280 351 N C -0.088 174.979 175.510 -0.738 0.000 1.084 351 N CA -0.322 52.350 53.050 -0.629 0.000 0.892 351 N CB 2.244 40.573 38.487 -0.264 0.000 1.653 351 N HN 0.953 nan 8.380 nan 0.000 0.480 352 Q N -0.011 119.448 119.800 -0.568 0.000 2.197 352 Q HA -0.137 4.280 4.340 0.129 0.000 0.207 352 Q C -0.147 175.652 176.000 -0.335 0.000 0.984 352 Q CA 1.218 56.814 55.803 -0.344 0.000 0.869 352 Q CB 0.065 28.706 28.738 -0.162 0.000 0.906 352 Q HN 0.467 nan 8.270 nan 0.000 0.426 353 D N -0.664 119.550 120.400 -0.310 0.000 2.347 353 D HA 0.016 4.733 4.640 0.129 0.000 0.235 353 D C 0.331 176.434 176.300 -0.329 0.000 1.149 353 D CA -0.065 53.740 54.000 -0.325 0.000 0.850 353 D CB 0.597 41.266 40.800 -0.220 0.000 1.061 353 D HN 0.220 nan 8.370 nan 0.000 0.487 354 H N 2.293 121.152 119.070 -0.352 0.000 2.357 354 H HA -0.159 4.475 4.556 0.129 0.000 0.296 354 H C 1.305 176.002 175.328 -1.052 0.000 1.108 354 H CA 1.299 56.958 56.048 -0.647 0.000 1.273 354 H CB 0.612 30.054 29.762 -0.532 0.000 1.367 354 H HN 0.482 nan 8.280 nan 0.000 0.498 355 E N 0.907 120.792 120.200 -0.524 0.000 2.106 355 E HA -0.110 4.317 4.350 0.129 0.000 0.192 355 E C 2.019 178.493 176.600 -0.210 0.000 0.984 355 E CA 0.578 56.751 56.400 -0.378 0.000 0.806 355 E CB 0.012 29.636 29.700 -0.127 0.000 0.750 355 E HN 0.446 nan 8.360 nan 0.000 0.458 356 K N 0.838 121.125 120.400 -0.187 0.000 2.148 356 K HA -0.075 4.322 4.320 0.129 0.000 0.204 356 K C 2.269 178.822 176.600 -0.079 0.000 1.050 356 K CA 0.323 56.547 56.287 -0.104 0.000 0.942 356 K CB -0.435 32.001 32.500 -0.107 0.000 0.724 356 K HN 0.123 nan 8.250 nan 0.000 0.446 357 L N 0.613 121.749 121.223 -0.144 0.000 2.046 357 L HA -0.119 4.298 4.340 0.129 0.000 0.208 357 L C 2.014 178.938 176.870 0.090 0.000 1.077 357 L CA 1.706 56.510 54.840 -0.060 0.000 0.747 357 L CB -0.673 41.306 42.059 -0.134 0.000 0.896 357 L HN -0.088 nan 8.230 nan 0.000 0.432 358 F N 0.874 120.806 119.950 -0.030 0.000 2.171 358 F HA -0.151 4.454 4.527 0.129 0.000 0.300 358 F C 2.506 178.243 175.800 -0.105 0.000 1.090 358 F CA 1.386 59.344 58.000 -0.070 0.000 1.293 358 F CB -1.228 37.752 39.000 -0.034 0.000 1.013 358 F HN 0.303 nan 8.300 nan 0.000 0.486 359 E N 0.283 120.553 120.200 0.116 0.000 2.077 359 E HA -0.190 4.237 4.350 0.129 0.000 0.193 359 E C 2.338 178.936 176.600 -0.004 0.000 0.989 359 E CA 1.193 57.612 56.400 0.033 0.000 0.800 359 E CB -0.435 29.278 29.700 0.021 0.000 0.746 359 E HN 0.357 nan 8.360 nan 0.000 0.452 360 L N 0.741 121.973 121.223 0.015 0.000 2.017 360 L HA -0.199 4.218 4.340 0.129 0.000 0.208 360 L C 2.548 179.306 176.870 -0.187 0.000 1.073 360 L CA 1.037 55.904 54.840 0.044 0.000 0.745 360 L CB -0.523 41.651 42.059 0.192 0.000 0.894 360 L HN 0.132 nan 8.230 nan 0.000 0.432 361 I N -0.080 120.241 120.570 -0.415 0.000 2.151 361 I HA -0.353 3.894 4.170 0.129 0.000 0.243 361 I C 2.445 178.241 176.117 -0.535 0.000 1.080 361 I CA 1.616 62.375 61.300 -0.901 0.000 1.339 361 I CB -0.300 37.397 38.000 -0.504 0.000 1.039 361 I HN 0.238 nan 8.210 nan 0.000 0.409 362 L N -0.706 120.345 121.223 -0.287 0.000 2.217 362 L HA -0.120 4.297 4.340 0.129 0.000 0.211 362 L C 2.268 179.072 176.870 -0.110 0.000 1.107 362 L CA 1.174 55.898 54.840 -0.194 0.000 0.783 362 L CB -0.220 41.756 42.059 -0.139 0.000 0.919 362 L HN 0.333 nan 8.230 nan 0.000 0.442 363 M N -2.090 117.466 119.600 -0.074 0.000 2.449 363 M HA 0.152 4.709 4.480 0.129 0.000 0.262 363 M C -0.050 176.278 176.300 0.047 0.000 1.152 363 M CA 0.331 55.627 55.300 -0.007 0.000 1.104 363 M CB 0.857 33.459 32.600 0.002 0.000 1.416 363 M HN -0.031 nan 8.290 nan 0.000 0.519 364 E N 1.260 121.515 120.200 0.093 0.000 2.227 364 E HA 0.328 4.755 4.350 0.129 0.000 0.268 364 E C -0.697 176.061 176.600 0.264 0.000 0.907 364 E CA -0.380 56.124 56.400 0.174 0.000 0.786 364 E CB 1.832 31.665 29.700 0.220 0.000 1.191 364 E HN 0.023 nan 8.360 nan 0.000 0.411 365 E N 1.593 121.908 120.200 0.193 0.000 2.349 365 E HA 0.242 4.669 4.350 0.129 0.000 0.265 365 E C 0.604 177.249 176.600 0.075 0.000 1.064 365 E CA -0.476 56.035 56.400 0.185 0.000 0.886 365 E CB 0.953 30.750 29.700 0.161 0.000 1.036 365 E HN 0.463 nan 8.360 nan 0.000 0.413 366 I N -0.731 119.786 120.570 -0.089 0.000 2.779 366 I HA 0.245 4.492 4.170 0.129 0.000 0.285 366 I C 0.250 176.067 176.117 -0.500 0.000 1.134 366 I CA -0.632 60.394 61.300 -0.457 0.000 1.398 366 I CB 0.506 38.105 38.000 -0.669 0.000 1.404 366 I HN -0.015 nan 8.210 nan 0.000 0.587 367 R N 3.755 124.008 120.500 -0.413 0.000 2.500 367 R HA 0.529 4.947 4.340 0.129 0.000 0.277 367 R C -1.352 174.711 176.300 -0.395 0.000 1.026 367 R CA -0.734 55.219 56.100 -0.245 0.000 1.058 367 R CB 0.842 31.096 30.300 -0.077 0.000 1.078 367 R HN 0.600 nan 8.270 nan 0.000 0.509 368 F N 1.962 121.937 119.950 0.041 0.000 2.445 368 F HA 0.359 4.960 4.527 0.125 0.000 0.348 368 F C -1.619 174.160 175.800 -0.036 0.000 1.125 368 F CA -2.273 55.724 58.000 -0.007 0.000 0.983 368 F CB 1.251 40.249 39.000 -0.003 0.000 1.198 368 F HN 0.213 nan 8.300 nan 0.000 0.436 369 P HA 0.102 nan 4.420 nan 0.000 0.265 369 P C 0.778 178.100 177.300 0.037 0.000 1.187 369 P CA -0.251 62.857 63.100 0.014 0.000 0.766 369 P CB 0.783 32.448 31.700 -0.059 0.000 0.820 370 R N 1.237 121.753 120.500 0.027 0.000 2.328 370 R HA -0.053 4.364 4.340 0.129 0.000 0.207 370 R C 1.396 177.699 176.300 0.006 0.000 1.056 370 R CA 1.399 57.511 56.100 0.020 0.000 1.016 370 R CB -1.047 29.261 30.300 0.014 0.000 0.872 370 R HN 0.637 nan 8.270 nan 0.000 0.471 371 T N -2.009 112.543 114.554 -0.004 0.000 3.067 371 T HA 0.051 4.479 4.350 0.129 0.000 0.261 371 T C 0.941 175.637 174.700 -0.006 0.000 1.110 371 T CA -0.281 61.813 62.100 -0.010 0.000 1.113 371 T CB 0.012 68.869 68.868 -0.019 0.000 0.917 371 T HN -0.122 nan 8.240 nan 0.000 0.499 372 L N 3.158 124.379 121.223 -0.003 0.000 2.462 372 L HA 0.502 4.919 4.340 0.129 0.000 0.272 372 L C 1.121 178.000 176.870 0.015 0.000 1.166 372 L CA -0.346 54.498 54.840 0.006 0.000 0.880 372 L CB -0.158 41.912 42.059 0.020 0.000 1.142 372 L HN 0.372 nan 8.230 nan 0.000 0.473 373 G N 5.774 114.592 108.800 0.030 0.000 2.667 373 G HA2 0.271 4.308 3.960 0.129 0.000 0.250 373 G HA3 0.271 4.308 3.960 0.129 0.000 0.250 373 G C -1.701 173.218 174.900 0.032 0.000 1.212 373 G CA -0.522 44.596 45.100 0.030 0.000 0.874 373 G HN 0.673 nan 8.290 nan 0.000 0.561 374 P HA -0.046 nan 4.420 nan 0.000 0.219 374 P C 0.973 178.308 177.300 0.057 0.000 1.150 374 P CA 1.111 64.214 63.100 0.005 0.000 0.814 374 P CB 0.411 32.107 31.700 -0.007 0.000 0.787 375 E N 0.603 120.873 120.200 0.117 0.000 2.072 375 E HA -0.050 4.377 4.350 0.129 0.000 0.190 375 E C 2.352 179.141 176.600 0.314 0.000 0.982 375 E CA 1.330 57.875 56.400 0.241 0.000 0.803 375 E CB -1.114 28.726 29.700 0.233 0.000 0.755 375 E HN 0.158 nan 8.360 nan 0.000 0.453 376 A N 1.518 124.514 122.820 0.293 0.000 1.865 376 A HA -0.310 4.088 4.320 0.129 0.000 0.217 376 A C 2.116 179.674 177.584 -0.044 0.000 1.191 376 A CA 2.069 54.129 52.037 0.038 0.000 0.623 376 A CB -0.587 18.486 19.000 0.122 0.000 0.826 376 A HN 0.169 nan 8.150 nan 0.000 0.444 377 K N -0.378 120.038 120.400 0.026 0.000 2.044 377 K HA -0.195 4.203 4.320 0.129 0.000 0.210 377 K C 2.375 178.989 176.600 0.023 0.000 1.049 377 K CA 1.890 58.193 56.287 0.026 0.000 0.927 377 K CB -0.283 32.121 32.500 -0.158 0.000 0.713 377 K HN 0.454 nan 8.250 nan 0.000 0.443 378 S N 0.367 116.090 115.700 0.039 0.000 2.368 378 S HA -0.147 4.400 4.470 0.129 0.000 0.225 378 S C 1.955 176.577 174.600 0.036 0.000 1.030 378 S CA 1.200 59.466 58.200 0.110 0.000 0.999 378 S CB -0.315 63.027 63.200 0.237 0.000 0.844 378 S HN 0.401 nan 8.310 nan 0.000 0.459 379 L N 1.355 122.478 121.223 -0.167 0.000 2.017 379 L HA 0.056 4.473 4.340 0.129 0.000 0.208 379 L C 2.262 178.984 176.870 -0.248 0.000 1.073 379 L CA 1.693 56.209 54.840 -0.541 0.000 0.745 379 L CB -0.472 41.112 42.059 -0.792 0.000 0.894 379 L HN 0.385 nan 8.230 nan 0.000 0.432 380 L N -1.329 119.818 121.223 -0.127 0.000 2.046 380 L HA -0.203 4.215 4.340 0.129 0.000 0.208 380 L C 2.740 179.668 176.870 0.097 0.000 1.077 380 L CA 1.450 56.289 54.840 -0.002 0.000 0.747 380 L CB -0.808 41.310 42.059 0.099 0.000 0.896 380 L HN 0.374 nan 8.230 nan 0.000 0.432 381 S N 0.082 115.914 115.700 0.219 0.000 2.365 381 S HA -0.181 4.367 4.470 0.129 0.000 0.225 381 S C 1.976 176.664 174.600 0.146 0.000 1.039 381 S CA 1.675 60.026 58.200 0.253 0.000 1.033 381 S CB -0.447 62.893 63.200 0.233 0.000 0.887 381 S HN 0.547 nan 8.310 nan 0.000 0.447 382 G N 0.880 109.730 108.800 0.082 0.000 2.402 382 G HA2 -0.039 3.998 3.960 0.129 0.000 0.216 382 G HA3 -0.039 3.998 3.960 0.129 0.000 0.216 382 G C 1.411 176.362 174.900 0.085 0.000 1.162 382 G CA 0.686 45.833 45.100 0.078 0.000 0.777 382 G HN 0.520 nan 8.290 nan 0.000 0.539 383 L N -0.253 120.993 121.223 0.039 0.000 2.313 383 L HA 0.231 4.648 4.340 0.129 0.000 0.214 383 L C 1.827 178.747 176.870 0.082 0.000 1.119 383 L CA 0.301 55.189 54.840 0.080 0.000 0.809 383 L CB -0.005 42.070 42.059 0.026 0.000 0.933 383 L HN 0.140 nan 8.230 nan 0.000 0.449 384 L N -0.407 120.823 121.223 0.011 0.000 2.791 384 L HA 0.135 4.552 4.340 0.129 0.000 0.239 384 L C 0.281 177.330 176.870 0.299 0.000 1.203 384 L CA -0.323 54.480 54.840 -0.061 0.000 1.002 384 L CB -0.130 41.740 42.059 -0.316 0.000 1.295 384 L HN -0.012 nan 8.230 nan 0.000 0.504 385 K N 1.319 121.896 120.400 0.295 0.000 2.489 385 K HA 0.004 4.401 4.320 0.129 0.000 0.278 385 K C 0.837 177.660 176.600 0.371 0.000 1.000 385 K CA 0.292 56.753 56.287 0.290 0.000 1.012 385 K CB 1.080 33.708 32.500 0.213 0.000 0.903 385 K HN 0.179 nan 8.250 nan 0.000 0.485 386 K N 0.716 121.274 120.400 0.263 0.000 2.137 386 K HA -0.074 4.324 4.320 0.129 0.000 0.202 386 K C 0.384 177.006 176.600 0.037 0.000 1.052 386 K CA 0.480 56.843 56.287 0.127 0.000 0.961 386 K CB 0.147 32.680 32.500 0.054 0.000 0.741 386 K HN 0.493 nan 8.250 nan 0.000 0.452 387 D N 1.809 122.252 120.400 0.071 0.000 2.339 387 D HA 0.017 4.734 4.640 0.129 0.000 0.256 387 D C -1.656 174.699 176.300 0.092 0.000 1.214 387 D CA -2.290 51.743 54.000 0.054 0.000 0.877 387 D CB 1.343 42.176 40.800 0.055 0.000 1.111 387 D HN -0.064 nan 8.370 nan 0.000 0.478 388 P HA -0.139 nan 4.420 nan 0.000 0.222 388 P C 0.740 178.116 177.300 0.127 0.000 1.147 388 P CA 0.923 64.099 63.100 0.127 0.000 0.790 388 P CB 0.357 32.120 31.700 0.104 0.000 0.780 389 K N -0.512 119.943 120.400 0.092 0.000 2.283 389 K HA -0.079 4.319 4.320 0.129 0.000 0.202 389 K C 2.025 178.678 176.600 0.087 0.000 1.048 389 K CA 0.904 57.240 56.287 0.082 0.000 0.948 389 K CB -0.085 32.450 32.500 0.058 0.000 0.742 389 K HN 0.141 nan 8.250 nan 0.000 0.458 390 Q N 0.140 119.998 119.800 0.097 0.000 2.319 390 Q HA 0.071 4.488 4.340 0.129 0.000 0.209 390 Q C 0.248 176.320 176.000 0.121 0.000 0.884 390 Q CA 0.063 55.925 55.803 0.098 0.000 0.938 390 Q CB 0.521 29.314 28.738 0.092 0.000 1.098 390 Q HN 0.184 nan 8.270 nan 0.000 0.517 391 R N 1.207 121.798 120.500 0.152 0.000 2.623 391 R HA 0.045 4.462 4.340 0.129 0.000 0.271 391 R C -0.227 176.160 176.300 0.144 0.000 1.043 391 R CA -0.285 55.926 56.100 0.185 0.000 1.083 391 R CB 0.275 30.730 30.300 0.258 0.000 0.974 391 R HN -0.029 nan 8.270 nan 0.000 0.436 392 L N 4.557 125.847 121.223 0.113 0.000 2.584 392 L HA 0.108 4.525 4.340 0.129 0.000 0.272 392 L C 1.110 177.957 176.870 -0.038 0.000 1.195 392 L CA 2.131 56.994 54.840 0.038 0.000 0.920 392 L CB 0.729 42.797 42.059 0.015 0.000 1.173 392 L HN 0.965 nan 8.230 nan 0.000 0.489 393 G N 2.822 111.546 108.800 -0.126 0.000 2.175 393 G HA2 -0.253 3.784 3.960 0.129 0.000 0.244 393 G HA3 -0.253 3.784 3.960 0.129 0.000 0.244 393 G C 0.816 175.808 174.900 0.152 0.000 0.982 393 G CA 0.282 45.215 45.100 -0.278 0.000 0.641 393 G HN 1.209 nan 8.290 nan 0.000 0.527 394 G N 0.206 109.112 108.800 0.177 0.000 2.880 394 G HA2 0.509 4.547 3.960 0.129 0.000 0.209 394 G HA3 0.509 4.547 3.960 0.129 0.000 0.209 394 G C 0.959 175.949 174.900 0.150 0.000 1.157 394 G CA 1.171 46.404 45.100 0.222 0.000 0.779 394 G HN 1.164 nan 8.290 nan 0.000 0.539 395 G N -0.019 108.846 108.800 0.109 0.000 2.583 395 G HA2 0.366 4.403 3.960 0.129 0.000 0.280 395 G HA3 0.366 4.403 3.960 0.129 0.000 0.280 395 G C 1.440 176.386 174.900 0.077 0.000 1.376 395 G CA 0.711 45.857 45.100 0.077 0.000 1.043 395 G HN 0.347 nan 8.290 nan 0.000 0.538 396 S N -1.210 114.521 115.700 0.052 0.000 2.419 396 S HA -0.116 4.432 4.470 0.129 0.000 0.233 396 S C 1.609 176.237 174.600 0.047 0.000 1.016 396 S CA 1.857 60.085 58.200 0.047 0.000 0.974 396 S CB -0.285 62.932 63.200 0.029 0.000 0.786 396 S HN 0.654 nan 8.310 nan 0.000 0.492 397 E N 0.927 121.145 120.200 0.031 0.000 2.427 397 E HA 0.075 4.502 4.350 0.129 0.000 0.196 397 E C 0.833 177.440 176.600 0.012 0.000 1.028 397 E CA 0.345 56.748 56.400 0.006 0.000 0.864 397 E CB -0.232 29.455 29.700 -0.022 0.000 0.813 397 E HN 0.589 nan 8.360 nan 0.000 0.514 398 D N -0.072 120.369 120.400 0.068 0.000 3.771 398 D HA -0.374 4.343 4.640 0.129 0.000 0.145 398 D C 1.107 177.350 176.300 -0.094 0.000 0.892 398 D CA 2.341 56.449 54.000 0.181 0.000 1.080 398 D CB -1.169 39.832 40.800 0.335 0.000 0.498 398 D HN 0.122 nan 8.370 nan 0.000 0.499 399 A N -0.877 121.901 122.820 -0.069 0.000 2.070 399 A HA -0.082 4.316 4.320 0.129 0.000 0.220 399 A C 1.911 179.215 177.584 -0.466 0.000 1.159 399 A CA 2.410 54.140 52.037 -0.511 0.000 0.656 399 A CB -0.357 18.514 19.000 -0.214 0.000 0.800 399 A HN 0.401 nan 8.150 nan 0.000 0.453 400 K N 0.029 120.262 120.400 -0.279 0.000 2.211 400 K HA -0.084 4.313 4.320 0.129 0.000 0.203 400 K C 1.845 178.303 176.600 -0.237 0.000 1.050 400 K CA 1.322 57.445 56.287 -0.274 0.000 0.945 400 K CB -0.151 32.253 32.500 -0.160 0.000 0.732 400 K HN 0.720 nan 8.250 nan 0.000 0.451 401 E N 0.465 120.544 120.200 -0.201 0.000 2.110 401 E HA -0.166 4.261 4.350 0.129 0.000 0.193 401 E C 1.706 178.235 176.600 -0.118 0.000 0.988 401 E CA 1.080 57.402 56.400 -0.130 0.000 0.804 401 E CB -0.001 29.641 29.700 -0.097 0.000 0.745 401 E HN 0.247 nan 8.360 nan 0.000 0.458 402 I N 0.500 120.908 120.570 -0.271 0.000 2.252 402 I HA -0.284 3.963 4.170 0.129 0.000 0.245 402 I C 2.548 178.647 176.117 -0.030 0.000 1.102 402 I CA 0.973 62.178 61.300 -0.159 0.000 1.385 402 I CB -0.191 37.554 38.000 -0.424 0.000 1.064 402 I HN 0.185 nan 8.210 nan 0.000 0.414 403 M N -0.323 119.035 119.600 -0.405 0.000 2.202 403 M HA -0.239 4.318 4.480 0.129 0.000 0.262 403 M C 2.047 178.383 176.300 0.060 0.000 1.063 403 M CA 1.527 56.486 55.300 -0.570 0.000 1.097 403 M CB -0.402 31.395 32.600 -1.338 0.000 1.382 403 M HN 0.218 nan 8.290 nan 0.000 0.413 404 Q N -0.502 119.321 119.800 0.038 0.000 2.435 404 Q HA 0.007 4.424 4.340 0.129 0.000 0.207 404 Q C 0.558 176.680 176.000 0.204 0.000 0.956 404 Q CA 0.554 56.431 55.803 0.123 0.000 0.917 404 Q CB -0.451 28.312 28.738 0.042 0.000 0.997 404 Q HN 0.488 nan 8.270 nan 0.000 0.497 405 H N 1.334 120.542 119.070 0.230 0.000 2.815 405 H HA -0.009 4.584 4.556 0.062 0.000 0.350 405 H C 1.189 176.667 175.328 0.250 0.000 1.080 405 H CA 0.518 56.700 56.048 0.223 0.000 1.433 405 H CB 0.723 30.634 29.762 0.249 0.000 1.432 405 H HN 0.143 nan 8.280 nan 0.000 0.592 406 R N 3.551 123.925 120.500 -0.210 0.000 2.241 406 R HA -0.156 4.261 4.340 0.129 0.000 0.224 406 R C 1.735 178.109 176.300 0.122 0.000 1.101 406 R CA 1.413 57.493 56.100 -0.033 0.000 0.995 406 R CB -0.500 29.718 30.300 -0.136 0.000 0.870 406 R HN 0.487 nan 8.270 nan 0.000 0.463 407 F N 1.098 121.165 119.950 0.195 0.000 2.234 407 F HA 0.011 4.598 4.527 0.100 0.000 0.299 407 F C 0.776 176.458 175.800 -0.196 0.000 1.087 407 F CA 0.940 58.919 58.000 -0.035 0.000 1.340 407 F CB 0.131 39.026 39.000 -0.176 0.000 1.031 407 F HN -0.095 nan 8.300 nan 0.000 0.500 408 F N -0.012 120.111 119.950 0.289 0.000 2.645 408 F HA 0.380 4.956 4.527 0.082 0.000 0.300 408 F C 1.951 177.800 175.800 0.081 0.000 1.115 408 F CA 0.203 58.308 58.000 0.175 0.000 1.355 408 F CB -1.040 38.255 39.000 0.491 0.000 1.026 408 F HN 0.045 nan 8.300 nan 0.000 0.536 409 A N 0.362 123.268 122.820 0.143 0.000 1.978 409 A HA -0.091 4.306 4.320 0.129 0.000 0.220 409 A C 2.589 180.191 177.584 0.031 0.000 1.170 409 A CA 1.772 53.863 52.037 0.089 0.000 0.636 409 A CB -1.246 17.771 19.000 0.029 0.000 0.810 409 A HN 0.428 nan 8.150 nan 0.000 0.448 410 G N -1.021 107.762 108.800 -0.028 0.000 2.509 410 G HA2 0.105 4.142 3.960 0.129 0.000 0.218 410 G HA3 0.105 4.142 3.960 0.129 0.000 0.218 410 G C 0.617 175.470 174.900 -0.078 0.000 1.124 410 G CA 0.331 45.397 45.100 -0.057 0.000 0.776 410 G HN 0.363 nan 8.290 nan 0.000 0.547 411 I N 1.434 121.932 120.570 -0.120 0.000 2.353 411 I HA 0.241 4.488 4.170 0.129 0.000 0.293 411 I C -0.315 175.575 176.117 -0.378 0.000 0.992 411 I CA -0.761 60.350 61.300 -0.315 0.000 1.268 411 I CB 1.637 39.291 38.000 -0.577 0.000 1.387 411 I HN -0.287 nan 8.210 nan 0.000 0.478 412 V N 6.642 126.364 119.914 -0.320 0.000 2.318 412 V HA 0.116 4.313 4.120 0.129 0.000 0.271 412 V C 0.492 176.427 176.094 -0.265 0.000 1.030 412 V CA -0.420 61.727 62.300 -0.254 0.000 0.844 412 V CB 0.780 32.440 31.823 -0.271 0.000 1.015 412 V HN 0.783 nan 8.190 nan 0.000 0.460 413 W N 1.582 122.864 121.300 -0.030 0.000 2.402 413 W HA -0.126 4.603 4.660 0.115 0.000 0.286 413 W C 2.320 178.877 176.519 0.063 0.000 1.221 413 W CA 1.227 58.578 57.345 0.010 0.000 1.257 413 W CB 0.013 29.463 29.460 -0.016 0.000 1.120 413 W HN 0.581 nan 8.180 nan 0.000 0.551 414 Q N -0.384 119.532 119.800 0.193 0.000 2.124 414 Q HA -0.221 4.196 4.340 0.129 0.000 0.202 414 Q C 1.744 177.904 176.000 0.268 0.000 0.977 414 Q CA 1.799 57.709 55.803 0.179 0.000 0.850 414 Q CB -0.386 28.383 28.738 0.053 0.000 0.901 414 Q HN 0.507 nan 8.270 nan 0.000 0.429 415 H N -1.219 117.913 119.070 0.103 0.000 2.462 415 H HA -0.061 4.574 4.556 0.132 0.000 0.292 415 H C 2.144 177.522 175.328 0.083 0.000 1.049 415 H CA 0.691 56.785 56.048 0.076 0.000 1.334 415 H CB 0.426 30.209 29.762 0.034 0.000 1.404 415 H HN 0.095 nan 8.280 nan 0.000 0.544 416 V N 0.780 120.801 119.914 0.178 0.000 2.255 416 V HA -0.336 3.861 4.120 0.129 0.000 0.247 416 V C 2.099 178.385 176.094 0.320 0.000 1.051 416 V CA 2.075 64.456 62.300 0.134 0.000 1.018 416 V CB -0.701 31.136 31.823 0.022 0.000 0.641 416 V HN 0.444 nan 8.190 nan 0.000 0.445 417 Y N 1.248 121.682 120.300 0.223 0.000 2.145 417 Y HA -0.223 4.403 4.550 0.127 0.000 0.286 417 Y C 2.433 178.303 175.900 -0.050 0.000 1.145 417 Y CA 2.059 60.222 58.100 0.105 0.000 1.148 417 Y CB -0.140 38.364 38.460 0.074 0.000 0.981 417 Y HN 0.348 nan 8.280 nan 0.000 0.507 418 E N 0.501 120.764 120.200 0.105 0.000 2.516 418 E HA -0.102 4.326 4.350 0.129 0.000 0.199 418 E C 0.046 176.600 176.600 -0.077 0.000 1.069 418 E CA 0.455 56.856 56.400 0.001 0.000 0.876 418 E CB -0.108 29.675 29.700 0.139 0.000 0.843 418 E HN 0.363 nan 8.360 nan 0.000 0.530 419 K N 0.168 120.534 120.400 -0.056 0.000 3.077 419 K HA -0.251 4.146 4.320 0.129 0.000 0.264 419 K C 0.190 176.835 176.600 0.075 0.000 1.008 419 K CA 0.539 56.807 56.287 -0.032 0.000 0.740 419 K CB -0.916 31.407 32.500 -0.296 0.000 1.273 419 K HN 0.123 nan 8.250 nan 0.000 0.477 420 K N 0.268 120.713 120.400 0.076 0.000 2.374 420 K HA 0.161 4.558 4.320 0.129 0.000 0.196 420 K C 0.288 176.928 176.600 0.066 0.000 1.023 420 K CA 0.175 56.469 56.287 0.011 0.000 1.103 420 K CB 0.322 32.726 32.500 -0.160 0.000 0.848 420 K HN 0.209 nan 8.250 nan 0.000 0.528 421 L N 1.127 122.463 121.223 0.190 0.000 2.309 421 L HA 0.251 4.668 4.340 0.129 0.000 0.282 421 L C -0.060 176.975 176.870 0.274 0.000 1.036 421 L CA -0.644 54.333 54.840 0.227 0.000 0.806 421 L CB 1.864 44.099 42.059 0.293 0.000 1.220 421 L HN -0.103 nan 8.230 nan 0.000 0.429 422 S N 3.520 119.267 115.700 0.079 0.000 2.465 422 S HA 0.211 4.758 4.470 0.129 0.000 0.280 422 S C -2.155 172.227 174.600 -0.363 0.000 1.232 422 S CA -0.903 57.247 58.200 -0.083 0.000 1.066 422 S CB 0.434 63.566 63.200 -0.114 0.000 0.929 422 S HN 0.355 nan 8.310 nan 0.000 0.494 423 P HA 0.109 nan 4.420 nan 0.000 0.269 423 P C -1.617 175.199 177.300 -0.807 0.000 1.209 423 P CA -1.150 61.281 63.100 -1.115 0.000 0.776 423 P CB 0.149 31.404 31.700 -0.742 0.000 0.876 424 P HA -0.005 nan 4.420 nan 0.000 0.229 424 P C -0.252 176.882 177.300 -0.277 0.000 1.160 424 P CA 1.030 63.811 63.100 -0.532 0.000 0.777 424 P CB 0.237 31.582 31.700 -0.591 0.000 0.814 425 F N 0.472 120.155 119.950 -0.446 0.000 2.585 425 F HA 0.499 5.103 4.527 0.128 0.000 0.319 425 F C -0.801 174.824 175.800 -0.292 0.000 1.165 425 F CA -1.347 56.461 58.000 -0.320 0.000 0.949 425 F CB 1.797 40.604 39.000 -0.323 0.000 1.218 425 F HN -0.426 nan 8.300 nan 0.000 0.453 426 K N 7.877 127.726 120.400 -0.919 0.000 2.240 426 K HA 0.510 4.908 4.320 0.129 0.000 0.271 426 K C -2.697 173.202 176.600 -1.167 0.000 1.018 426 K CA -2.082 53.729 56.287 -0.794 0.000 0.874 426 K CB 1.380 33.621 32.500 -0.431 0.000 1.098 426 K HN 0.298 nan 8.250 nan 0.000 0.458 427 P HA -0.093 nan 4.420 nan 0.000 0.258 427 P C -1.035 176.190 177.300 -0.125 0.000 1.172 427 P CA 0.293 63.078 63.100 -0.525 0.000 0.762 427 P CB 0.429 31.982 31.700 -0.245 0.000 0.764 428 Q N 2.762 122.648 119.800 0.144 0.000 2.681 428 Q HA 0.210 4.627 4.340 0.129 0.000 0.222 428 Q C 0.072 176.176 176.000 0.173 0.000 1.258 428 Q CA -0.302 55.569 55.803 0.113 0.000 1.014 428 Q CB 0.358 29.155 28.738 0.099 0.000 1.384 428 Q HN 0.305 nan 8.270 nan 0.000 0.570 429 V N -0.437 119.559 119.914 0.136 0.000 2.547 429 V HA 0.472 4.669 4.120 0.129 0.000 0.299 429 V C 1.244 177.362 176.094 0.040 0.000 1.040 429 V CA -0.249 62.109 62.300 0.097 0.000 0.913 429 V CB 1.644 33.548 31.823 0.135 0.000 0.992 429 V HN 0.615 nan 8.190 nan 0.000 0.449 430 T N 0.589 115.155 114.554 0.020 0.000 2.985 430 T HA -0.012 4.416 4.350 0.129 0.000 0.266 430 T C 1.183 175.882 174.700 -0.002 0.000 1.076 430 T CA 1.436 63.540 62.100 0.006 0.000 1.135 430 T CB -0.157 68.712 68.868 0.001 0.000 0.890 430 T HN 1.092 nan 8.240 nan 0.000 0.480 431 S N -0.877 114.818 115.700 -0.009 0.000 2.918 431 S HA 0.361 4.909 4.470 0.129 0.000 0.264 431 S C 0.811 175.354 174.600 -0.095 0.000 1.078 431 S CA 0.197 58.372 58.200 -0.042 0.000 0.918 431 S CB 0.686 63.856 63.200 -0.050 0.000 0.882 431 S HN 0.284 nan 8.310 nan 0.000 0.466 432 E N 0.349 120.501 120.200 -0.081 0.000 4.056 432 E HA -0.153 4.275 4.350 0.129 0.000 0.188 432 E C 0.896 177.294 176.600 -0.336 0.000 0.705 432 E CA 2.007 58.283 56.400 -0.207 0.000 2.666 432 E CB -1.967 27.452 29.700 -0.469 0.000 1.509 432 E HN 0.666 nan 8.360 nan 0.000 0.672 433 T N -0.573 113.792 114.554 -0.315 0.000 3.086 433 T HA 0.153 4.580 4.350 0.129 0.000 0.250 433 T C 0.440 175.095 174.700 -0.075 0.000 1.074 433 T CA 0.391 62.355 62.100 -0.227 0.000 0.988 433 T CB 0.122 68.886 68.868 -0.172 0.000 0.988 433 T HN -0.017 nan 8.240 nan 0.000 0.530 434 D N 3.649 124.039 120.400 -0.017 0.000 2.359 434 D HA 0.075 4.792 4.640 0.129 0.000 0.250 434 D C 0.850 177.217 176.300 0.111 0.000 1.264 434 D CA 0.018 54.035 54.000 0.029 0.000 0.911 434 D CB 0.714 41.528 40.800 0.022 0.000 1.056 434 D HN 0.374 nan 8.370 nan 0.000 0.499 435 T N 0.927 115.541 114.554 0.099 0.000 3.284 435 T HA 0.094 4.521 4.350 0.129 0.000 0.249 435 T C 1.507 176.319 174.700 0.188 0.000 0.944 435 T CA -0.656 61.584 62.100 0.233 0.000 0.919 435 T CB -0.270 68.638 68.868 0.065 0.000 1.089 435 T HN 0.482 nan 8.240 nan 0.000 0.576 436 R N -0.105 120.383 120.500 -0.020 0.000 2.200 436 R HA -0.115 4.303 4.340 0.129 0.000 0.234 436 R C 0.364 176.414 176.300 -0.417 0.000 1.127 436 R CA 1.145 57.108 56.100 -0.229 0.000 0.989 436 R CB -0.781 29.273 30.300 -0.411 0.000 0.869 436 R HN 0.483 nan 8.270 nan 0.000 0.459 437 Y N 0.043 120.219 120.300 -0.206 0.000 2.625 437 Y HA 0.369 4.997 4.550 0.131 0.000 0.285 437 Y C -0.493 174.445 175.900 -1.604 0.000 1.168 437 Y CA -0.906 56.568 58.100 -1.045 0.000 1.250 437 Y CB 0.064 38.158 38.460 -0.610 0.000 1.130 437 Y HN -0.107 nan 8.280 nan 0.000 0.526 438 F N -0.668 118.950 119.950 -0.554 0.000 2.546 438 F HA 0.355 4.960 4.527 0.130 0.000 0.320 438 F C 0.122 175.966 175.800 0.073 0.000 1.076 438 F CA -1.655 56.221 58.000 -0.208 0.000 0.928 438 F CB 1.018 40.030 39.000 0.021 0.000 1.189 438 F HN -0.224 nan 8.300 nan 0.000 0.465 439 D N 1.625 122.306 120.400 0.469 0.000 2.493 439 D HA 0.003 4.721 4.640 0.129 0.000 0.240 439 D C 1.086 177.545 176.300 0.266 0.000 1.142 439 D CA 0.561 54.812 54.000 0.418 0.000 0.872 439 D CB 0.794 41.818 40.800 0.374 0.000 1.173 439 D HN 0.628 nan 8.370 nan 0.000 0.467 440 E N 1.529 121.825 120.200 0.160 0.000 2.160 440 E HA -0.246 4.181 4.350 0.129 0.000 0.195 440 E C 1.597 178.188 176.600 -0.016 0.000 0.991 440 E CA 1.014 57.462 56.400 0.079 0.000 0.810 440 E CB 0.170 29.903 29.700 0.055 0.000 0.742 440 E HN 0.627 nan 8.360 nan 0.000 0.466 441 E N -0.252 119.851 120.200 -0.162 0.000 2.171 441 E HA -0.240 4.187 4.350 0.129 0.000 0.197 441 E C 1.480 177.898 176.600 -0.303 0.000 0.997 441 E CA 1.353 57.563 56.400 -0.316 0.000 0.810 441 E CB -0.364 29.028 29.700 -0.513 0.000 0.738 441 E HN 0.270 nan 8.360 nan 0.000 0.467 442 F N 1.583 121.593 119.950 0.101 0.000 2.188 442 F HA 0.007 4.611 4.527 0.129 0.000 0.289 442 F C 2.984 178.826 175.800 0.071 0.000 1.082 442 F CA 1.331 59.386 58.000 0.092 0.000 1.282 442 F CB -1.104 37.968 39.000 0.120 0.000 1.060 442 F HN 0.106 nan 8.300 nan 0.000 0.493 443 T N -1.439 113.267 114.554 0.253 0.000 2.867 443 T HA -0.019 4.409 4.350 0.129 0.000 0.268 443 T C 2.106 176.864 174.700 0.097 0.000 1.057 443 T CA 0.925 63.115 62.100 0.151 0.000 1.136 443 T CB -0.749 68.200 68.868 0.135 0.000 0.874 443 T HN 0.165 nan 8.240 nan 0.000 0.466 444 A N 1.703 124.572 122.820 0.082 0.000 1.902 444 A HA -0.017 4.380 4.320 0.129 0.000 0.217 444 A C 1.715 179.333 177.584 0.056 0.000 1.181 444 A CA 0.754 52.823 52.037 0.054 0.000 0.623 444 A CB -0.743 18.278 19.000 0.035 0.000 0.818 444 A HN 0.701 nan 8.150 nan 0.000 0.443 467 P HA 0.051 nan 4.420 nan 0.000 0.274 467 P C -0.526 176.876 177.300 0.169 0.000 1.256 467 P CA -0.296 62.833 63.100 0.048 0.000 0.795 467 P CB 0.667 32.287 31.700 -0.134 0.000 1.038 468 H N -0.116 118.994 119.070 0.067 0.000 2.803 468 H HA 0.234 4.867 4.556 0.129 0.000 0.330 468 H C -0.808 174.593 175.328 0.122 0.000 1.057 468 H CA 0.058 56.184 56.048 0.131 0.000 1.458 468 H CB -0.275 29.535 29.762 0.081 0.000 1.470 468 H HN 0.101 nan 8.280 nan 0.000 0.560 469 F N 7.072 126.637 119.950 -0.641 0.000 2.335 469 F HA 0.270 4.874 4.527 0.129 0.000 0.365 469 F C -1.900 173.619 175.800 -0.468 0.000 1.122 469 F CA -2.832 54.903 58.000 -0.441 0.000 1.151 469 F CB 0.697 39.456 39.000 -0.401 0.000 1.282 469 F HN 0.540 nan 8.300 nan 0.000 0.513 470 P HA -0.044 nan 4.420 nan 0.000 0.261 470 P C -0.242 177.139 177.300 0.135 0.000 1.183 470 P CA 0.586 63.735 63.100 0.081 0.000 0.761 470 P CB 0.258 32.015 31.700 0.095 0.000 0.785 471 Q N 0.463 120.377 119.800 0.190 0.000 2.461 471 Q HA -0.282 4.135 4.340 0.129 0.000 0.273 471 Q C 0.606 176.718 176.000 0.187 0.000 1.163 471 Q CA 0.102 56.014 55.803 0.181 0.000 0.929 471 Q CB -2.006 26.814 28.738 0.137 0.000 1.334 471 Q HN 0.479 nan 8.270 nan 0.000 0.499 472 F N 1.522 121.505 119.950 0.055 0.000 2.134 472 F HA -0.132 4.472 4.527 0.129 0.000 0.299 472 F C 0.789 176.633 175.800 0.074 0.000 1.097 472 F CA 1.768 59.790 58.000 0.037 0.000 1.264 472 F CB 0.214 39.186 39.000 -0.048 0.000 1.001 472 F HN 0.130 nan 8.300 nan 0.000 0.479 473 D N -0.771 119.723 120.400 0.157 0.000 2.443 473 D HA 0.178 4.896 4.640 0.129 0.000 0.239 473 D C -1.080 175.319 176.300 0.164 0.000 1.136 473 D CA 0.877 54.968 54.000 0.152 0.000 0.879 473 D CB 0.347 41.289 40.800 0.237 0.000 1.195 473 D HN 0.273 nan 8.370 nan 0.000 0.443 474 Y N -0.037 120.277 120.300 0.024 0.000 2.558 474 Y HA 0.440 5.067 4.550 0.129 0.000 0.333 474 Y C -1.714 174.277 175.900 0.152 0.000 1.125 474 Y CA -0.664 57.461 58.100 0.041 0.000 1.039 474 Y CB 1.589 40.025 38.460 -0.040 0.000 1.331 474 Y HN 0.408 nan 8.280 nan 0.000 0.456 475 S N 3.433 118.743 115.700 -0.650 0.000 2.547 475 S HA 0.878 5.425 4.470 0.129 0.000 0.281 475 S C -0.571 173.500 174.600 -0.882 0.000 1.118 475 S CA -0.474 57.440 58.200 -0.477 0.000 0.947 475 S CB 1.606 64.820 63.200 0.023 0.000 1.053 475 S HN 0.973 nan 8.310 nan 0.000 0.482 476 A N 0.000 122.454 122.820 -0.610 0.000 2.254 476 A HA 0.000 4.397 4.320 0.129 0.000 0.244 476 A CA 0.000 51.848 52.037 -0.314 0.000 0.836 476 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 476 A HN 0.000 nan 8.150 nan 0.000 0.486