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 3daj_1_A DATA FIRST_RESID 127 DATA SEQUENCE QWTLEDFDIG RPLGKGKFGN VYLARERQSK FILALKVLFK TQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE RFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS NGELKIADFG DATA SEQUENCE WSXXXXXXXX XXXXXTLDYL PPEMIXXXXH DEKVDLWSLG VLCYEFLVGM DATA SEQUENCE PPFEAHTYQE TYRRISRVEF TFPDFVTEGA RDLISRLLKH NASQRLTLAE DATA SEQUENCE VLEHPWIKAN SS 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 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 175.770 176.000 -0.383 0.000 1.003 127 Q CA 0.000 55.623 55.803 -0.300 0.000 1.022 127 Q CB 0.000 nan 28.738 nan 0.000 1.108 128 W N 1.711 122.860 121.300 -0.252 0.000 2.190 128 W HA 0.550 5.209 4.660 -0.001 0.000 0.330 128 W C 1.181 177.180 176.519 -0.867 0.000 1.299 128 W CA 0.998 58.045 57.345 -0.496 0.000 1.215 128 W CB 1.475 30.677 29.460 -0.429 0.000 1.147 128 W HN 0.715 nan 8.180 nan 0.000 0.563 129 T N -0.085 114.143 114.554 -0.543 0.000 2.907 129 T HA 0.299 4.649 4.350 -0.001 0.000 0.290 129 T C 0.165 174.642 174.700 -0.372 0.000 1.066 129 T CA -0.962 60.828 62.100 -0.515 0.000 1.012 129 T CB 1.513 70.256 68.868 -0.208 0.000 1.184 129 T HN 0.336 nan 8.240 nan 0.000 0.522 130 L N 1.016 122.195 121.223 -0.074 0.000 2.093 130 L HA 0.023 4.363 4.340 -0.001 0.000 0.208 130 L C 2.376 179.331 176.870 0.143 0.000 1.085 130 L CA 1.768 56.673 54.840 0.108 0.000 0.755 130 L CB -0.890 41.151 42.059 -0.029 0.000 0.904 130 L HN 0.854 nan 8.230 nan 0.000 0.435 131 E N -1.642 118.575 120.200 0.030 0.000 2.516 131 E HA -0.153 4.197 4.350 -0.001 0.000 0.199 131 E C 0.616 177.186 176.600 -0.050 0.000 1.069 131 E CA 0.533 56.936 56.400 0.004 0.000 0.876 131 E CB -0.481 29.208 29.700 -0.018 0.000 0.843 131 E HN 0.545 nan 8.360 nan 0.000 0.530 132 D N 0.113 120.441 120.400 -0.120 0.000 2.349 132 D HA 0.072 4.712 4.640 -0.001 0.000 0.224 132 D C -0.496 175.464 176.300 -0.567 0.000 1.029 132 D CA 0.417 54.209 54.000 -0.347 0.000 0.879 132 D CB -0.011 40.528 40.800 -0.435 0.000 0.906 132 D HN 0.125 nan 8.370 nan 0.000 0.528 133 F N 0.359 120.314 119.950 0.007 0.000 2.540 133 F HA 0.288 4.815 4.527 -0.001 0.000 0.317 133 F C 0.019 175.816 175.800 -0.005 0.000 1.104 133 F CA -1.201 56.805 58.000 0.010 0.000 0.913 133 F CB 1.650 40.663 39.000 0.021 0.000 1.170 133 F HN -0.412 nan 8.300 nan 0.000 0.450 134 D N 2.981 123.481 120.400 0.167 0.000 2.232 134 D HA 0.423 5.063 4.640 -0.001 0.000 0.242 134 D C -0.549 175.801 176.300 0.083 0.000 1.093 134 D CA -0.163 53.891 54.000 0.090 0.000 0.845 134 D CB 0.996 41.824 40.800 0.047 0.000 1.124 134 D HN 0.124 nan 8.370 nan 0.000 0.467 135 I N 2.416 123.007 120.570 0.034 0.000 2.353 135 I HA 0.416 4.585 4.170 -0.001 0.000 0.293 135 I C 1.201 177.319 176.117 0.001 0.000 0.992 135 I CA -0.255 61.039 61.300 -0.009 0.000 1.268 135 I CB 0.892 38.821 38.000 -0.117 0.000 1.387 135 I HN 0.397 nan 8.210 nan 0.000 0.478 136 G N 6.550 115.366 108.800 0.026 0.000 3.019 136 G HA2 0.401 4.360 3.960 -0.001 0.000 0.152 136 G HA3 0.401 4.360 3.960 -0.001 0.000 0.152 136 G C -0.044 174.914 174.900 0.097 0.000 1.320 136 G CA -0.758 44.363 45.100 0.034 0.000 1.013 136 G HN 0.659 nan 8.290 nan 0.000 0.593 137 R N 0.277 120.822 120.500 0.075 0.000 2.643 137 R HA 0.282 4.621 4.340 -0.001 0.000 0.270 137 R C -2.681 173.712 176.300 0.155 0.000 1.061 137 R CA -0.876 55.285 56.100 0.102 0.000 1.107 137 R CB 0.057 30.385 30.300 0.047 0.000 0.999 137 R HN 0.077 nan 8.270 nan 0.000 0.460 138 P HA 0.047 nan 4.420 nan 0.000 0.271 138 P C 0.011 177.267 177.300 -0.073 0.000 1.216 138 P CA -0.134 62.925 63.100 -0.069 0.000 0.771 138 P CB 0.688 32.332 31.700 -0.092 0.000 0.864 139 L N 1.452 122.604 121.223 -0.120 0.000 2.354 139 L HA 0.367 4.707 4.340 -0.001 0.000 0.212 139 L C 1.142 177.985 176.870 -0.045 0.000 1.091 139 L CA 0.606 55.428 54.840 -0.030 0.000 0.828 139 L CB -0.271 41.805 42.059 0.029 0.000 0.973 139 L HN 0.587 nan 8.230 nan 0.000 0.461 140 G N -0.917 107.816 108.800 -0.110 0.000 2.402 140 G HA2 0.130 4.089 3.960 -0.001 0.000 0.301 140 G HA3 0.130 4.089 3.960 -0.001 0.000 0.301 140 G C -1.538 173.298 174.900 -0.107 0.000 1.615 140 G CA -0.765 44.287 45.100 -0.080 0.000 0.889 140 G HN -0.270 nan 8.290 nan 0.000 0.647 141 K N -0.332 120.026 120.400 -0.071 0.000 2.249 141 K HA 0.796 5.116 4.320 -0.001 0.000 0.280 141 K C 0.847 177.419 176.600 -0.047 0.000 1.033 141 K CA 0.180 56.435 56.287 -0.054 0.000 0.946 141 K CB 1.451 33.934 32.500 -0.029 0.000 1.005 141 K HN 1.390 nan 8.250 nan 0.000 0.469 142 G N 0.030 108.806 108.800 -0.041 0.000 3.251 142 G HA2 0.292 4.251 3.960 -0.001 0.000 0.248 142 G HA3 0.292 4.251 3.960 -0.001 0.000 0.248 142 G C 0.464 175.301 174.900 -0.106 0.000 1.320 142 G CA -0.461 44.604 45.100 -0.058 0.000 0.982 142 G HN 0.566 nan 8.290 nan 0.000 0.575 143 K N -1.279 118.995 120.400 -0.210 0.000 2.062 143 K HA 0.118 4.437 4.320 -0.001 0.000 0.205 143 K C 1.235 177.517 176.600 -0.531 0.000 1.051 143 K CA 1.282 57.290 56.287 -0.464 0.000 0.941 143 K CB -0.156 31.901 32.500 -0.738 0.000 0.719 143 K HN 0.390 nan 8.250 nan 0.000 0.440 144 F N -0.698 119.242 119.950 -0.017 0.000 2.661 144 F HA 0.313 4.840 4.527 -0.001 0.000 0.306 144 F C 0.809 176.662 175.800 0.088 0.000 1.094 144 F CA -0.272 57.734 58.000 0.010 0.000 1.254 144 F CB 1.773 40.725 39.000 -0.079 0.000 1.040 144 F HN 0.185 nan 8.300 nan 0.000 0.562 145 G N -0.192 108.721 108.800 0.188 0.000 2.513 145 G HA2 0.118 4.078 3.960 -0.001 0.000 0.182 145 G HA3 0.118 4.078 3.960 -0.001 0.000 0.182 145 G C -1.810 173.128 174.900 0.062 0.000 1.190 145 G CA -0.793 44.410 45.100 0.171 0.000 0.987 145 G HN -0.077 nan 8.290 nan 0.000 0.479 146 N N -1.149 117.537 118.700 -0.023 0.000 2.321 146 N HA 0.663 5.403 4.740 -0.001 0.000 0.290 146 N C -1.504 173.883 175.510 -0.205 0.000 1.212 146 N CA -0.349 52.618 53.050 -0.138 0.000 0.767 146 N CB 2.605 40.972 38.487 -0.201 0.000 1.494 146 N HN 0.697 nan 8.380 nan 0.000 0.479 147 V N 1.498 121.208 119.914 -0.339 0.000 2.604 147 V HA 0.609 4.728 4.120 -0.001 0.000 0.305 147 V C -1.680 174.179 176.094 -0.393 0.000 1.043 147 V CA -0.395 61.778 62.300 -0.212 0.000 0.888 147 V CB 0.969 32.756 31.823 -0.060 0.000 0.995 147 V HN 0.573 nan 8.190 nan 0.000 0.429 148 Y N 4.736 125.040 120.300 0.007 0.000 2.499 148 Y HA 0.589 5.139 4.550 -0.001 0.000 0.347 148 Y C -0.143 175.735 175.900 -0.037 0.000 0.987 148 Y CA -0.961 57.136 58.100 -0.005 0.000 1.044 148 Y CB 1.937 40.396 38.460 -0.002 0.000 1.245 148 Y HN 0.637 nan 8.280 nan 0.000 0.461 149 L N 2.777 124.043 121.223 0.073 0.000 2.453 149 L HA 0.628 4.967 4.340 -0.001 0.000 0.272 149 L C -0.237 176.617 176.870 -0.027 0.000 1.182 149 L CA 0.420 55.202 54.840 -0.097 0.000 0.858 149 L CB -0.147 41.773 42.059 -0.231 0.000 1.120 149 L HN 0.765 nan 8.230 nan 0.000 0.474 150 A N 5.778 128.565 122.820 -0.054 0.000 2.587 150 A HA 0.811 5.131 4.320 -0.001 0.000 0.293 150 A C -0.924 176.683 177.584 0.039 0.000 1.087 150 A CA -0.834 51.217 52.037 0.022 0.000 0.692 150 A CB 1.343 20.369 19.000 0.043 0.000 1.291 150 A HN 0.664 nan 8.150 nan 0.000 0.407 151 R N 1.082 121.648 120.500 0.110 0.000 2.480 151 R HA 0.346 4.686 4.340 -0.001 0.000 0.306 151 R C -0.910 175.508 176.300 0.196 0.000 0.958 151 R CA -0.733 55.431 56.100 0.107 0.000 0.861 151 R CB 1.883 32.206 30.300 0.039 0.000 1.171 151 R HN 0.780 nan 8.270 nan 0.000 0.445 152 E N 3.304 123.614 120.200 0.183 0.000 2.324 152 E HA 0.002 4.352 4.350 -0.001 0.000 0.271 152 E C 0.527 177.106 176.600 -0.035 0.000 1.028 152 E CA 0.249 56.637 56.400 -0.020 0.000 0.890 152 E CB 0.760 30.466 29.700 0.011 0.000 1.004 152 E HN 0.476 nan 8.360 nan 0.000 0.431 153 R N 2.838 123.268 120.500 -0.117 0.000 2.092 153 R HA -0.137 4.203 4.340 -0.001 0.000 0.231 153 R C 2.081 178.357 176.300 -0.040 0.000 1.119 153 R CA 1.277 57.340 56.100 -0.063 0.000 0.970 153 R CB 0.096 30.346 30.300 -0.084 0.000 0.864 153 R HN 0.604 nan 8.270 nan 0.000 0.440 154 Q N -0.061 119.712 119.800 -0.045 0.000 2.083 154 Q HA -0.079 4.261 4.340 -0.001 0.000 0.198 154 Q C 2.057 178.056 176.000 -0.002 0.000 0.969 154 Q CA 1.848 57.633 55.803 -0.030 0.000 0.838 154 Q CB 0.167 28.879 28.738 -0.043 0.000 0.900 154 Q HN 0.340 nan 8.270 nan 0.000 0.436 155 S N -0.624 115.091 115.700 0.025 0.000 2.517 155 S HA 0.124 4.593 4.470 -0.001 0.000 0.214 155 S C 0.671 175.321 174.600 0.084 0.000 0.991 155 S CA -0.105 58.124 58.200 0.048 0.000 0.906 155 S CB 0.303 63.533 63.200 0.049 0.000 0.789 155 S HN 0.206 nan 8.310 nan 0.000 0.513 156 K N -0.072 120.373 120.400 0.075 0.000 3.130 156 K HA -0.188 4.131 4.320 -0.001 0.000 0.282 156 K C -0.660 176.010 176.600 0.117 0.000 1.145 156 K CA 0.535 56.866 56.287 0.072 0.000 0.831 156 K CB -1.835 30.693 32.500 0.047 0.000 1.226 156 K HN 0.569 nan 8.250 nan 0.000 0.478 157 F N 1.247 121.189 119.950 -0.013 0.000 2.438 157 F HA 0.292 4.818 4.527 -0.001 0.000 0.356 157 F C 0.538 176.344 175.800 0.009 0.000 1.099 157 F CA -0.838 57.152 58.000 -0.017 0.000 1.185 157 F CB 0.466 39.425 39.000 -0.068 0.000 1.115 157 F HN -0.070 nan 8.300 nan 0.000 0.526 158 I N 7.370 127.575 120.570 -0.607 0.000 2.496 158 I HA 0.233 4.402 4.170 -0.001 0.000 0.285 158 I C -0.387 175.404 176.117 -0.543 0.000 1.080 158 I CA 0.310 61.336 61.300 -0.458 0.000 1.404 158 I CB 0.529 38.326 38.000 -0.338 0.000 1.403 158 I HN 0.567 nan 8.210 nan 0.000 0.539 159 L N 4.354 125.472 121.223 -0.176 0.000 2.510 159 L HA 1.035 5.375 4.340 -0.001 0.000 0.252 159 L C -0.851 176.055 176.870 0.060 0.000 1.091 159 L CA -1.021 53.854 54.840 0.058 0.000 0.888 159 L CB 1.518 43.720 42.059 0.237 0.000 1.507 159 L HN 0.431 nan 8.230 nan 0.000 0.407 160 A N 0.963 123.875 122.820 0.154 0.000 2.318 160 A HA 0.790 5.110 4.320 -0.001 0.000 0.317 160 A C -1.240 176.382 177.584 0.063 0.000 1.159 160 A CA -0.330 51.775 52.037 0.113 0.000 0.799 160 A CB 1.019 20.129 19.000 0.183 0.000 1.194 160 A HN 0.760 nan 8.150 nan 0.000 0.479 161 L N 2.434 123.676 121.223 0.031 0.000 2.262 161 L HA 0.423 4.762 4.340 -0.001 0.000 0.288 161 L C 0.149 177.067 176.870 0.079 0.000 1.035 161 L CA -0.030 54.800 54.840 -0.016 0.000 0.820 161 L CB 0.880 42.862 42.059 -0.129 0.000 1.204 161 L HN 0.665 nan 8.230 nan 0.000 0.424 162 K N 4.036 124.462 120.400 0.043 0.000 2.248 162 K HA 0.512 4.832 4.320 -0.001 0.000 0.281 162 K C -1.337 175.237 176.600 -0.043 0.000 1.054 162 K CA -0.556 55.751 56.287 0.034 0.000 0.903 162 K CB 0.964 33.506 32.500 0.071 0.000 1.077 162 K HN 0.461 nan 8.250 nan 0.000 0.474 163 V N 6.735 126.596 119.914 -0.090 0.000 2.357 163 V HA 0.357 4.477 4.120 -0.001 0.000 0.284 163 V C -0.339 175.471 176.094 -0.474 0.000 1.018 163 V CA -0.805 61.291 62.300 -0.339 0.000 0.841 163 V CB 1.031 32.713 31.823 -0.235 0.000 0.991 163 V HN 0.653 nan 8.190 nan 0.000 0.437 164 L N 5.101 125.998 121.223 -0.543 0.000 2.341 164 L HA 0.609 4.949 4.340 -0.001 0.000 0.278 164 L C -0.775 175.802 176.870 -0.487 0.000 1.005 164 L CA -0.408 54.185 54.840 -0.412 0.000 0.818 164 L CB 1.841 43.761 42.059 -0.231 0.000 1.259 164 L HN 0.437 nan 8.230 nan 0.000 0.418 165 F N 2.052 121.951 119.950 -0.085 0.000 2.427 165 F HA 0.254 4.781 4.527 -0.001 0.000 0.352 165 F C 1.474 177.206 175.800 -0.113 0.000 1.100 165 F CA -0.377 57.572 58.000 -0.085 0.000 1.191 165 F CB 0.918 39.902 39.000 -0.027 0.000 1.128 165 F HN 0.454 nan 8.300 nan 0.000 0.533 166 K N 0.567 120.996 120.400 0.048 0.000 2.097 166 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 166 K C 2.061 178.636 176.600 -0.041 0.000 1.049 166 K CA 1.884 58.144 56.287 -0.044 0.000 0.933 166 K CB -0.303 32.178 32.500 -0.032 0.000 0.717 166 K HN 0.810 nan 8.250 nan 0.000 0.442 167 T N -0.493 114.074 114.554 0.021 0.000 2.788 167 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 167 T C 1.917 176.615 174.700 -0.004 0.000 1.044 167 T CA 1.051 63.150 62.100 -0.001 0.000 1.139 167 T CB -0.206 68.665 68.868 0.005 0.000 0.867 167 T HN 0.238 nan 8.240 nan 0.000 0.454 168 Q N 0.630 120.459 119.800 0.047 0.000 2.123 168 Q HA 0.148 4.487 4.340 -0.001 0.000 0.199 168 Q C 2.422 178.390 176.000 -0.054 0.000 0.966 168 Q CA 1.005 56.872 55.803 0.107 0.000 0.845 168 Q CB -0.393 28.528 28.738 0.305 0.000 0.907 168 Q HN 0.516 nan 8.270 nan 0.000 0.439 169 L N 0.393 121.444 121.223 -0.287 0.000 2.093 169 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 169 L C 2.010 178.681 176.870 -0.332 0.000 1.085 169 L CA 1.141 55.641 54.840 -0.567 0.000 0.755 169 L CB -0.205 41.537 42.059 -0.528 0.000 0.904 169 L HN 0.194 nan 8.230 nan 0.000 0.435 170 E N 0.299 120.378 120.200 -0.203 0.000 2.107 170 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 170 E C 2.547 179.088 176.600 -0.099 0.000 0.982 170 E CA 1.283 57.592 56.400 -0.151 0.000 0.809 170 E CB -0.076 29.559 29.700 -0.108 0.000 0.756 170 E HN 0.478 nan 8.360 nan 0.000 0.459 171 K N 0.822 121.186 120.400 -0.061 0.000 2.097 171 K HA 0.096 4.416 4.320 -0.001 0.000 0.205 171 K C 2.012 178.610 176.600 -0.004 0.000 1.050 171 K CA 1.294 57.571 56.287 -0.018 0.000 0.938 171 K CB -0.709 31.799 32.500 0.014 0.000 0.718 171 K HN 0.197 nan 8.250 nan 0.000 0.442 172 A N -0.724 122.096 122.820 -0.001 0.000 2.072 172 A HA 0.438 4.757 4.320 -0.001 0.000 0.216 172 A C 2.030 179.591 177.584 -0.038 0.000 1.156 172 A CA 1.192 53.247 52.037 0.030 0.000 0.701 172 A CB -0.471 18.623 19.000 0.156 0.000 0.816 172 A HN 1.634 nan 8.150 nan 0.000 0.458 173 G N -0.762 107.976 108.800 -0.104 0.000 2.225 173 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.264 173 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.264 173 G C 0.527 175.341 174.900 -0.143 0.000 1.060 173 G CA 0.718 45.747 45.100 -0.118 0.000 0.833 173 G HN 1.647 nan 8.290 nan 0.000 0.498 174 V N -5.333 114.448 119.914 -0.223 0.000 3.159 174 V HA 0.781 4.901 4.120 -0.001 0.000 0.333 174 V C 1.596 177.517 176.094 -0.289 0.000 1.424 174 V CA 1.426 63.590 62.300 -0.226 0.000 1.125 174 V CB -0.281 31.403 31.823 -0.232 0.000 1.075 174 V HN 0.811 nan 8.190 nan 0.000 0.482 175 E N 0.455 120.450 120.200 -0.343 0.000 2.051 175 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 175 E C 1.765 178.217 176.600 -0.247 0.000 0.991 175 E CA 2.107 58.296 56.400 -0.352 0.000 0.799 175 E CB -1.122 28.328 29.700 -0.417 0.000 0.748 175 E HN 0.943 nan 8.360 nan 0.000 0.449 176 H N -0.302 118.708 119.070 -0.099 0.000 2.428 176 H HA 0.043 4.598 4.556 -0.001 0.000 0.296 176 H C 2.544 177.834 175.328 -0.063 0.000 1.062 176 H CA 1.096 57.103 56.048 -0.068 0.000 1.350 176 H CB 0.241 29.975 29.762 -0.047 0.000 1.403 176 H HN 0.428 nan 8.280 nan 0.000 0.533 177 Q N 0.267 120.082 119.800 0.024 0.000 2.124 177 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 177 Q C 2.175 178.156 176.000 -0.030 0.000 0.977 177 Q CA 1.103 56.904 55.803 -0.003 0.000 0.850 177 Q CB -0.041 28.681 28.738 -0.027 0.000 0.901 177 Q HN 0.333 nan 8.270 nan 0.000 0.429 178 L N 0.853 122.015 121.223 -0.101 0.000 2.056 178 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 178 L C 2.372 179.195 176.870 -0.079 0.000 1.078 178 L CA 1.685 56.446 54.840 -0.132 0.000 0.749 178 L CB -0.346 41.565 42.059 -0.246 0.000 0.901 178 L HN 0.037 nan 8.230 nan 0.000 0.433 179 R N -1.125 119.338 120.500 -0.062 0.000 2.081 179 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 179 R C 2.404 178.691 176.300 -0.022 0.000 1.131 179 R CA 1.620 57.693 56.100 -0.045 0.000 0.960 179 R CB -0.041 30.266 30.300 0.012 0.000 0.856 179 R HN 0.237 nan 8.270 nan 0.000 0.436 180 R N -0.127 120.382 120.500 0.014 0.000 2.115 180 R HA -0.075 4.265 4.340 -0.001 0.000 0.226 180 R C 2.039 178.371 176.300 0.053 0.000 1.100 180 R CA 1.521 57.642 56.100 0.036 0.000 0.980 180 R CB -0.646 29.679 30.300 0.041 0.000 0.875 180 R HN 0.461 nan 8.270 nan 0.000 0.445 181 E N 0.480 120.717 120.200 0.062 0.000 2.047 181 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 181 E C 1.888 178.555 176.600 0.112 0.000 0.987 181 E CA 1.594 58.074 56.400 0.134 0.000 0.799 181 E CB -0.374 29.446 29.700 0.199 0.000 0.752 181 E HN 0.200 nan 8.360 nan 0.000 0.449 182 V N 0.846 120.768 119.914 0.013 0.000 2.515 182 V HA -0.215 3.905 4.120 -0.001 0.000 0.250 182 V C 2.600 178.597 176.094 -0.161 0.000 1.058 182 V CA 2.351 64.575 62.300 -0.128 0.000 1.064 182 V CB -1.121 30.473 31.823 -0.382 0.000 0.675 182 V HN 0.558 nan 8.190 nan 0.000 0.461 183 E N 0.112 120.264 120.200 -0.080 0.000 2.077 183 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 183 E C 1.956 178.655 176.600 0.165 0.000 0.989 183 E CA 1.795 58.225 56.400 0.050 0.000 0.800 183 E CB -0.559 29.201 29.700 0.100 0.000 0.746 183 E HN 0.673 nan 8.360 nan 0.000 0.452 184 I N 0.345 120.991 120.570 0.128 0.000 2.202 184 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 184 I C 2.959 179.119 176.117 0.071 0.000 1.091 184 I CA 1.502 62.882 61.300 0.133 0.000 1.368 184 I CB -0.196 37.866 38.000 0.103 0.000 1.058 184 I HN 0.324 nan 8.210 nan 0.000 0.410 185 Q N 0.346 120.157 119.800 0.019 0.000 2.224 185 Q HA -0.158 4.182 4.340 -0.001 0.000 0.203 185 Q C 2.303 178.275 176.000 -0.046 0.000 0.970 185 Q CA 1.769 57.541 55.803 -0.052 0.000 0.865 185 Q CB -0.153 28.587 28.738 0.003 0.000 0.922 185 Q HN 0.610 nan 8.270 nan 0.000 0.445 186 S N -0.674 114.994 115.700 -0.053 0.000 2.507 186 S HA -0.131 4.339 4.470 -0.001 0.000 0.235 186 S C 0.962 175.416 174.600 -0.242 0.000 0.988 186 S CA 0.941 59.071 58.200 -0.115 0.000 0.944 186 S CB -0.217 62.925 63.200 -0.096 0.000 0.762 186 S HN 0.488 nan 8.310 nan 0.000 0.526 187 H N 0.063 119.154 119.070 0.036 0.000 2.652 187 H HA 0.468 5.024 4.556 -0.001 0.000 0.274 187 H C -0.176 175.176 175.328 0.041 0.000 1.021 187 H CA -0.335 55.735 56.048 0.037 0.000 1.187 187 H CB 0.240 30.012 29.762 0.016 0.000 1.505 187 H HN 0.286 nan 8.280 nan 0.000 0.530 188 L N 1.905 123.177 121.223 0.083 0.000 2.260 188 L HA 0.406 4.745 4.340 -0.001 0.000 0.289 188 L C -0.074 176.843 176.870 0.080 0.000 1.057 188 L CA -0.109 54.792 54.840 0.103 0.000 0.811 188 L CB 1.001 42.986 42.059 -0.123 0.000 1.184 188 L HN 0.107 nan 8.230 nan 0.000 0.429 189 R N 2.427 123.002 120.500 0.125 0.000 2.472 189 R HA 0.431 4.771 4.340 -0.001 0.000 0.294 189 R C -1.299 174.828 176.300 -0.288 0.000 1.243 189 R CA -0.791 55.285 56.100 -0.039 0.000 1.023 189 R CB 1.399 31.715 30.300 0.026 0.000 1.157 189 R HN 0.536 nan 8.270 nan 0.000 0.530 190 H N 2.075 120.914 119.070 -0.385 0.000 2.954 190 H HA 0.244 4.800 4.556 -0.001 0.000 0.361 190 H C -1.896 173.308 175.328 -0.206 0.000 1.122 190 H CA -1.644 54.133 56.048 -0.453 0.000 1.217 190 H CB 2.199 31.567 29.762 -0.656 0.000 1.776 190 H HN 0.181 nan 8.280 nan 0.000 0.533 191 P HA -0.109 nan 4.420 nan 0.000 0.223 191 P C -0.046 177.219 177.300 -0.059 0.000 1.144 191 P CA 0.994 63.963 63.100 -0.219 0.000 0.783 191 P CB 0.462 32.001 31.700 -0.267 0.000 0.771 192 N N -0.418 118.349 118.700 0.112 0.000 2.234 192 N HA 0.219 4.959 4.740 -0.001 0.000 0.227 192 N C 0.211 175.830 175.510 0.182 0.000 1.151 192 N CA 0.015 53.178 53.050 0.188 0.000 0.865 192 N CB 0.945 39.586 38.487 0.256 0.000 1.066 192 N HN 0.278 nan 8.380 nan 0.000 0.515 193 I N 1.051 121.710 120.570 0.147 0.000 2.498 193 I HA 0.215 4.384 4.170 -0.001 0.000 0.290 193 I C -0.323 175.821 176.117 0.044 0.000 1.032 193 I CA -1.024 60.352 61.300 0.126 0.000 1.073 193 I CB 2.483 40.543 38.000 0.099 0.000 1.251 193 I HN -0.200 nan 8.210 nan 0.000 0.426 194 L N 6.089 127.334 121.223 0.036 0.000 2.513 194 L HA 0.114 4.453 4.340 -0.001 0.000 0.272 194 L C 0.463 177.282 176.870 -0.085 0.000 1.187 194 L CA 0.336 55.158 54.840 -0.030 0.000 0.895 194 L CB 0.081 42.118 42.059 -0.036 0.000 1.147 194 L HN 0.505 nan 8.230 nan 0.000 0.483 195 R N 4.079 124.476 120.500 -0.173 0.000 2.389 195 R HA 0.367 4.707 4.340 -0.001 0.000 0.295 195 R C -1.103 174.943 176.300 -0.423 0.000 1.075 195 R CA -0.243 55.674 56.100 -0.306 0.000 1.005 195 R CB 0.505 30.554 30.300 -0.419 0.000 0.987 195 R HN 0.618 nan 8.270 nan 0.000 0.452 196 L N 6.262 127.328 121.223 -0.262 0.000 2.259 196 L HA 0.264 4.604 4.340 -0.001 0.000 0.288 196 L C -0.445 176.366 176.870 -0.098 0.000 1.051 196 L CA 0.163 54.909 54.840 -0.156 0.000 0.824 196 L CB 0.541 42.586 42.059 -0.023 0.000 1.206 196 L HN 0.832 nan 8.230 nan 0.000 0.429 197 Y N 4.019 124.374 120.300 0.092 0.000 2.314 197 Y HA 0.310 4.859 4.550 -0.001 0.000 0.293 197 Y C 1.534 177.504 175.900 0.117 0.000 1.129 197 Y CA 0.477 58.626 58.100 0.081 0.000 1.201 197 Y CB 0.177 38.662 38.460 0.042 0.000 0.999 197 Y HN 0.697 nan 8.280 nan 0.000 0.541 198 G N -1.442 107.521 108.800 0.271 0.000 2.342 198 G HA2 0.431 4.391 3.960 -0.001 0.000 0.297 198 G HA3 0.431 4.391 3.960 -0.001 0.000 0.297 198 G C -2.205 172.933 174.900 0.398 0.000 1.313 198 G CA -0.617 44.665 45.100 0.304 0.000 0.830 198 G HN 0.092 nan 8.290 nan 0.000 0.506 199 Y N -1.559 118.928 120.300 0.312 0.000 2.558 199 Y HA 0.820 5.370 4.550 -0.001 0.000 0.333 199 Y C -0.982 175.228 175.900 0.516 0.000 1.125 199 Y CA -1.883 56.400 58.100 0.306 0.000 1.039 199 Y CB 1.349 39.922 38.460 0.188 0.000 1.331 199 Y HN 1.311 nan 8.280 nan 0.000 0.456 200 F N -0.301 119.875 119.950 0.377 0.000 2.779 200 F HA 0.829 5.355 4.527 -0.001 0.000 0.316 200 F C -1.478 174.616 175.800 0.489 0.000 1.164 200 F CA -1.017 57.185 58.000 0.337 0.000 0.924 200 F CB 1.846 40.986 39.000 0.232 0.000 1.348 200 F HN 0.909 nan 8.300 nan 0.000 0.467 201 H N -0.927 118.413 119.070 0.450 0.000 2.990 201 H HA 0.512 5.067 4.556 -0.001 0.000 0.343 201 H C -1.628 173.943 175.328 0.405 0.000 1.270 201 H CA -0.357 55.898 56.048 0.344 0.000 1.118 201 H CB 1.929 31.802 29.762 0.186 0.000 1.861 201 H HN 0.709 nan 8.280 nan 0.000 0.544 202 D N 0.483 121.122 120.400 0.398 0.000 3.084 202 D HA 0.359 4.999 4.640 -0.001 0.000 0.294 202 D C 1.303 177.750 176.300 0.244 0.000 1.165 202 D CA 1.113 55.277 54.000 0.274 0.000 1.008 202 D CB 0.165 41.157 40.800 0.320 0.000 1.266 202 D HN 0.594 nan 8.370 nan 0.000 0.449 203 A N -1.375 121.591 122.820 0.242 0.000 2.264 203 A HA 0.199 4.519 4.320 -0.001 0.000 0.150 203 A C 1.386 179.053 177.584 0.138 0.000 1.931 203 A CA 0.807 52.954 52.037 0.183 0.000 1.453 203 A CB -0.061 19.023 19.000 0.141 0.000 1.599 203 A HN 0.229 nan 8.150 nan 0.000 0.338 204 T N -0.749 113.887 114.554 0.136 0.000 2.986 204 T HA 0.388 4.738 4.350 -0.001 0.000 0.264 204 T C 0.303 175.049 174.700 0.076 0.000 0.964 204 T CA 0.273 62.441 62.100 0.113 0.000 0.895 204 T CB 0.045 68.996 68.868 0.139 0.000 1.163 204 T HN 0.379 nan 8.240 nan 0.000 0.517 205 R N 0.444 120.941 120.500 -0.006 0.000 2.744 205 R HA 0.720 5.060 4.340 -0.001 0.000 0.279 205 R C -1.623 174.446 176.300 -0.384 0.000 0.977 205 R CA -0.704 55.211 56.100 -0.308 0.000 0.906 205 R CB 2.688 32.641 30.300 -0.579 0.000 1.197 205 R HN 0.033 nan 8.270 nan 0.000 0.463 206 V N 3.294 122.907 119.914 -0.501 0.000 2.417 206 V HA 0.382 4.502 4.120 -0.001 0.000 0.291 206 V C -1.124 174.627 176.094 -0.572 0.000 1.024 206 V CA -0.723 61.365 62.300 -0.354 0.000 0.861 206 V CB 1.063 32.767 31.823 -0.198 0.000 0.985 206 V HN 0.587 nan 8.190 nan 0.000 0.436 207 Y N 4.971 125.043 120.300 -0.380 0.000 2.352 207 Y HA 0.677 5.227 4.550 -0.001 0.000 0.339 207 Y C -0.022 175.672 175.900 -0.342 0.000 0.992 207 Y CA -0.789 56.969 58.100 -0.569 0.000 1.100 207 Y CB 1.519 39.162 38.460 -1.363 0.000 1.192 207 Y HN 0.408 nan 8.280 nan 0.000 0.458 208 L N 5.302 126.502 121.223 -0.039 0.000 2.325 208 L HA 0.528 4.867 4.340 -0.001 0.000 0.281 208 L C -0.720 176.176 176.870 0.044 0.000 1.004 208 L CA -0.684 54.197 54.840 0.068 0.000 0.823 208 L CB 1.495 43.619 42.059 0.109 0.000 1.236 208 L HN 0.577 nan 8.230 nan 0.000 0.415 209 I N 4.964 125.585 120.570 0.085 0.000 2.294 209 I HA 0.280 4.450 4.170 -0.001 0.000 0.295 209 I C -0.261 175.949 176.117 0.155 0.000 1.098 209 I CA 0.120 61.464 61.300 0.073 0.000 1.277 209 I CB 0.368 38.386 38.000 0.031 0.000 1.434 209 I HN 0.397 nan 8.210 nan 0.000 0.498 210 L N 5.436 126.743 121.223 0.141 0.000 2.333 210 L HA 0.427 4.767 4.340 -0.001 0.000 0.269 210 L C 0.427 177.399 176.870 0.170 0.000 1.010 210 L CA -0.814 54.060 54.840 0.058 0.000 0.818 210 L CB 1.867 43.947 42.059 0.034 0.000 1.306 210 L HN 0.528 nan 8.230 nan 0.000 0.430 211 E N 1.293 121.483 120.200 -0.017 0.000 2.452 211 E HA -0.079 4.271 4.350 -0.001 0.000 0.261 211 E C -1.477 175.245 176.600 0.204 0.000 0.987 211 E CA -0.014 56.498 56.400 0.187 0.000 0.926 211 E CB 0.575 30.275 29.700 0.001 0.000 0.934 211 E HN 0.428 nan 8.360 nan 0.000 0.452 212 Y N 3.113 123.478 120.300 0.109 0.000 2.313 212 Y HA 0.431 4.980 4.550 -0.000 0.000 0.332 212 Y C -0.661 175.250 175.900 0.018 0.000 1.071 212 Y CA -0.696 57.422 58.100 0.030 0.000 1.169 212 Y CB 1.023 39.472 38.460 -0.018 0.000 1.192 212 Y HN 0.535 nan 8.280 nan 0.000 0.487 213 A N 8.514 130.937 122.820 -0.662 0.000 2.273 213 A HA 0.427 4.746 4.320 -0.001 0.000 0.320 213 A C -2.272 174.760 177.584 -0.920 0.000 1.358 213 A CA -1.739 49.950 52.037 -0.580 0.000 0.910 213 A CB 0.451 19.280 19.000 -0.284 0.000 1.159 213 A HN 0.751 nan 8.150 nan 0.000 0.526 214 P HA -0.045 nan 4.420 nan 0.000 0.223 214 P C 0.725 177.910 177.300 -0.193 0.000 1.151 214 P CA 0.832 63.669 63.100 -0.438 0.000 0.787 214 P CB 0.208 31.831 31.700 -0.128 0.000 0.788 215 L N -1.984 119.136 121.223 -0.172 0.000 2.653 215 L HA 0.327 4.666 4.340 -0.001 0.000 0.231 215 L C 1.194 178.021 176.870 -0.070 0.000 1.153 215 L CA -0.095 54.693 54.840 -0.087 0.000 0.933 215 L CB -0.831 41.188 42.059 -0.067 0.000 1.175 215 L HN 0.093 nan 8.230 nan 0.000 0.473 216 G N 0.773 109.516 108.800 -0.095 0.000 2.645 216 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.239 216 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.239 216 G C 0.063 174.940 174.900 -0.038 0.000 1.331 216 G CA -0.182 44.890 45.100 -0.046 0.000 0.890 216 G HN 0.295 nan 8.290 nan 0.000 0.572 217 T N -2.281 112.279 114.554 0.009 0.000 2.913 217 T HA 0.579 4.928 4.350 -0.001 0.000 0.287 217 T C 1.555 176.286 174.700 0.052 0.000 1.008 217 T CA 0.255 62.373 62.100 0.030 0.000 1.067 217 T CB 1.719 70.637 68.868 0.083 0.000 0.996 217 T HN 1.295 nan 8.240 nan 0.000 0.513 218 V N 1.512 121.449 119.914 0.037 0.000 2.515 218 V HA -0.092 4.028 4.120 -0.001 0.000 0.250 218 V C 2.058 178.287 176.094 0.225 0.000 1.058 218 V CA 1.599 63.942 62.300 0.072 0.000 1.064 218 V CB -1.392 30.397 31.823 -0.057 0.000 0.675 218 V HN 0.938 nan 8.190 nan 0.000 0.461 219 Y N 1.731 122.088 120.300 0.095 0.000 2.128 219 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 219 Y C 2.722 178.671 175.900 0.082 0.000 1.154 219 Y CA 2.406 60.562 58.100 0.093 0.000 1.149 219 Y CB -0.184 38.308 38.460 0.053 0.000 0.976 219 Y HN 0.151 nan 8.280 nan 0.000 0.505 220 R N 1.042 121.610 120.500 0.114 0.000 2.081 220 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 220 R C 2.271 178.576 176.300 0.009 0.000 1.131 220 R CA 2.095 58.210 56.100 0.026 0.000 0.960 220 R CB -0.772 29.581 30.300 0.089 0.000 0.856 220 R HN 0.574 nan 8.270 nan 0.000 0.436 221 E N -0.409 119.844 120.200 0.089 0.000 2.110 221 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 221 E C 1.732 178.474 176.600 0.236 0.000 0.988 221 E CA 1.303 57.803 56.400 0.168 0.000 0.804 221 E CB -0.112 29.714 29.700 0.210 0.000 0.745 221 E HN 0.292 nan 8.360 nan 0.000 0.458 222 L N 1.101 122.401 121.223 0.127 0.000 2.056 222 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 222 L C 2.227 178.974 176.870 -0.204 0.000 1.078 222 L CA 1.589 56.298 54.840 -0.218 0.000 0.749 222 L CB -0.274 41.566 42.059 -0.366 0.000 0.901 222 L HN 0.085 nan 8.230 nan 0.000 0.433 223 Q N -0.244 119.411 119.800 -0.241 0.000 2.119 223 Q HA -0.235 4.104 4.340 -0.001 0.000 0.201 223 Q C 2.275 178.215 176.000 -0.099 0.000 0.972 223 Q CA 1.503 57.176 55.803 -0.216 0.000 0.847 223 Q CB -0.310 28.256 28.738 -0.288 0.000 0.903 223 Q HN 0.551 nan 8.270 nan 0.000 0.433 224 K N 0.400 120.771 120.400 -0.048 0.000 2.057 224 K HA -0.014 4.306 4.320 -0.001 0.000 0.206 224 K C 1.906 178.508 176.600 0.003 0.000 1.050 224 K CA 0.683 56.965 56.287 -0.009 0.000 0.935 224 K CB 0.121 32.631 32.500 0.018 0.000 0.715 224 K HN 0.120 nan 8.250 nan 0.000 0.439 225 L N -0.006 121.233 121.223 0.028 0.000 2.529 225 L HA 0.033 4.373 4.340 -0.001 0.000 0.223 225 L C 1.342 178.203 176.870 -0.015 0.000 1.113 225 L CA 0.641 55.505 54.840 0.040 0.000 0.861 225 L CB 0.081 42.228 42.059 0.146 0.000 1.012 225 L HN 0.393 nan 8.230 nan 0.000 0.461 226 S N 0.404 116.067 115.700 -0.062 0.000 2.025 226 S HA -0.305 4.164 4.470 -0.001 0.000 0.231 226 S C 0.529 175.051 174.600 -0.130 0.000 1.075 226 S CA 1.424 59.568 58.200 -0.093 0.000 1.586 226 S CB -1.070 62.087 63.200 -0.072 0.000 2.055 226 S HN 0.724 nan 8.310 nan 0.000 0.569 227 R N -0.251 120.176 120.500 -0.121 0.000 2.716 227 R HA 0.754 5.094 4.340 -0.001 0.000 0.271 227 R C -1.567 174.743 176.300 0.017 0.000 1.028 227 R CA -1.060 54.955 56.100 -0.142 0.000 0.883 227 R CB 0.252 30.501 30.300 -0.085 0.000 1.250 227 R HN 0.166 nan 8.270 nan 0.000 0.465 228 F N 0.996 120.978 119.950 0.054 0.000 2.432 228 F HA 0.297 4.824 4.527 -0.001 0.000 0.329 228 F C 0.605 176.425 175.800 0.032 0.000 1.076 228 F CA -1.240 56.769 58.000 0.014 0.000 1.018 228 F CB 1.013 40.010 39.000 -0.006 0.000 1.201 228 F HN 0.665 nan 8.300 nan 0.000 0.489 229 D N -0.095 120.420 120.400 0.191 0.000 2.414 229 D HA 0.081 4.720 4.640 -0.001 0.000 0.251 229 D C 0.659 177.045 176.300 0.142 0.000 1.252 229 D CA -0.239 53.831 54.000 0.117 0.000 0.999 229 D CB 0.404 41.223 40.800 0.032 0.000 1.093 229 D HN 0.611 nan 8.370 nan 0.000 0.515 230 E N -1.034 119.248 120.200 0.137 0.000 2.110 230 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 230 E C 1.768 178.303 176.600 -0.108 0.000 0.988 230 E CA 0.863 57.356 56.400 0.155 0.000 0.804 230 E CB -0.025 29.773 29.700 0.165 0.000 0.745 230 E HN 0.603 nan 8.360 nan 0.000 0.458 231 Q N 1.199 120.915 119.800 -0.140 0.000 2.020 231 Q HA -0.215 4.124 4.340 -0.001 0.000 0.202 231 Q C 2.327 178.174 176.000 -0.256 0.000 0.982 231 Q CA 1.424 57.100 55.803 -0.212 0.000 0.838 231 Q CB -0.031 28.602 28.738 -0.175 0.000 0.899 231 Q HN 0.068 nan 8.270 nan 0.000 0.423 232 R N -0.643 119.682 120.500 -0.291 0.000 2.081 232 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 232 R C 2.106 178.077 176.300 -0.550 0.000 1.131 232 R CA 1.896 57.651 56.100 -0.574 0.000 0.960 232 R CB -0.211 29.671 30.300 -0.696 0.000 0.856 232 R HN 0.304 nan 8.270 nan 0.000 0.436 233 T N 0.512 115.007 114.554 -0.099 0.000 2.674 233 T HA -0.113 4.237 4.350 -0.001 0.000 0.265 233 T C 1.829 176.683 174.700 0.257 0.000 1.039 233 T CA 1.454 63.717 62.100 0.271 0.000 1.150 233 T CB -0.359 68.841 68.868 0.554 0.000 0.864 233 T HN 0.452 nan 8.240 nan 0.000 0.427 234 A N 1.302 124.150 122.820 0.047 0.000 1.933 234 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 234 A C 2.534 180.110 177.584 -0.013 0.000 1.175 234 A CA 2.099 54.100 52.037 -0.060 0.000 0.628 234 A CB -1.210 17.488 19.000 -0.503 0.000 0.814 234 A HN 0.508 nan 8.150 nan 0.000 0.444 235 T N -1.139 113.355 114.554 -0.101 0.000 2.777 235 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 235 T C 1.775 176.520 174.700 0.075 0.000 1.040 235 T CA 1.498 63.552 62.100 -0.078 0.000 1.141 235 T CB -0.420 68.329 68.868 -0.197 0.000 0.868 235 T HN 0.484 nan 8.240 nan 0.000 0.444 236 Y N 1.268 121.572 120.300 0.005 0.000 2.181 236 Y HA -0.028 4.522 4.550 -0.000 0.000 0.288 236 Y C 2.437 178.441 175.900 0.174 0.000 1.146 236 Y CA -0.386 57.746 58.100 0.054 0.000 1.164 236 Y CB -0.852 37.592 38.460 -0.028 0.000 0.982 236 Y HN 0.156 nan 8.280 nan 0.000 0.515 237 I N -0.608 120.200 120.570 0.396 0.000 2.226 237 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 237 I C 2.155 178.392 176.117 0.200 0.000 1.100 237 I CA 1.502 62.982 61.300 0.300 0.000 1.374 237 I CB -1.637 36.544 38.000 0.300 0.000 1.057 237 I HN 0.184 nan 8.210 nan 0.000 0.413 238 T N 0.685 115.339 114.554 0.166 0.000 2.684 238 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 238 T C 1.812 176.593 174.700 0.135 0.000 1.036 238 T CA 1.508 63.682 62.100 0.124 0.000 1.148 238 T CB -0.205 68.711 68.868 0.081 0.000 0.863 238 T HN 0.401 nan 8.240 nan 0.000 0.436 239 E N 0.602 120.895 120.200 0.154 0.000 2.077 239 E HA -0.067 4.283 4.350 -0.001 0.000 0.193 239 E C 2.244 178.937 176.600 0.156 0.000 0.989 239 E CA 0.849 57.346 56.400 0.162 0.000 0.800 239 E CB -0.296 29.503 29.700 0.164 0.000 0.746 239 E HN 0.387 nan 8.360 nan 0.000 0.452 240 L N 0.506 121.819 121.223 0.150 0.000 2.017 240 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 240 L C 2.568 179.496 176.870 0.097 0.000 1.073 240 L CA 1.190 56.098 54.840 0.113 0.000 0.745 240 L CB -0.437 41.694 42.059 0.119 0.000 0.894 240 L HN 0.158 nan 8.230 nan 0.000 0.432 241 A N -0.064 122.820 122.820 0.106 0.000 1.902 241 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 241 A C 2.063 179.697 177.584 0.083 0.000 1.181 241 A CA 1.905 53.996 52.037 0.090 0.000 0.623 241 A CB -0.593 18.464 19.000 0.094 0.000 0.818 241 A HN 0.440 nan 8.150 nan 0.000 0.443 242 N N 0.524 119.284 118.700 0.100 0.000 2.069 242 N HA -0.132 4.608 4.740 -0.001 0.000 0.191 242 N C 1.913 177.379 175.510 -0.074 0.000 1.031 242 N CA 1.723 54.835 53.050 0.104 0.000 0.852 242 N CB -0.638 37.980 38.487 0.218 0.000 1.018 242 N HN 0.467 nan 8.380 nan 0.000 0.423 243 A N 1.019 123.754 122.820 -0.142 0.000 1.902 243 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 243 A C 2.387 179.964 177.584 -0.011 0.000 1.181 243 A CA 0.946 52.774 52.037 -0.349 0.000 0.623 243 A CB -0.707 18.275 19.000 -0.030 0.000 0.818 243 A HN 0.227 nan 8.150 nan 0.000 0.443 244 L N -0.920 120.367 121.223 0.107 0.000 2.156 244 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 244 L C 2.825 179.794 176.870 0.165 0.000 1.095 244 L CA 1.294 56.254 54.840 0.200 0.000 0.770 244 L CB -0.292 41.860 42.059 0.154 0.000 0.914 244 L HN 0.465 nan 8.230 nan 0.000 0.439 245 S N -0.889 114.873 115.700 0.103 0.000 2.387 245 S HA -0.209 4.261 4.470 -0.001 0.000 0.226 245 S C 2.045 176.719 174.600 0.123 0.000 1.026 245 S CA 0.738 58.997 58.200 0.098 0.000 0.972 245 S CB -0.250 62.992 63.200 0.070 0.000 0.814 245 S HN 0.503 nan 8.310 nan 0.000 0.477 246 Y N 1.350 121.621 120.300 -0.047 0.000 2.145 246 Y HA -0.175 4.374 4.550 -0.001 0.000 0.286 246 Y C 2.477 178.358 175.900 -0.031 0.000 1.145 246 Y CA 1.750 59.815 58.100 -0.059 0.000 1.148 246 Y CB -0.975 37.359 38.460 -0.211 0.000 0.981 246 Y HN 0.371 nan 8.280 nan 0.000 0.507 247 C N -0.190 119.007 119.300 -0.172 0.000 2.435 247 C HA -0.124 4.335 4.460 -0.001 0.000 0.279 247 C C 2.556 177.487 174.990 -0.100 0.000 1.321 247 C CA 1.473 60.343 59.018 -0.248 0.000 1.752 247 C CB -1.684 26.007 27.740 -0.082 0.000 1.959 247 C HN 0.762 nan 8.230 nan 0.000 0.500 248 H N 1.676 120.717 119.070 -0.049 0.000 2.387 248 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 248 H C 2.320 177.616 175.328 -0.054 0.000 1.090 248 H CA 2.091 58.131 56.048 -0.012 0.000 1.332 248 H CB 0.090 29.869 29.762 0.029 0.000 1.386 248 H HN 0.557 nan 8.280 nan 0.000 0.516 249 S N -0.362 115.344 115.700 0.011 0.000 2.453 249 S HA -0.071 4.399 4.470 -0.001 0.000 0.231 249 S C 1.622 176.138 174.600 -0.140 0.000 1.005 249 S CA 0.806 58.980 58.200 -0.044 0.000 0.949 249 S CB 0.016 63.202 63.200 -0.024 0.000 0.774 249 S HN 0.399 nan 8.310 nan 0.000 0.510 250 K N 0.667 120.931 120.400 -0.227 0.000 2.437 250 K HA 0.263 4.583 4.320 -0.001 0.000 0.198 250 K C -0.175 176.319 176.600 -0.176 0.000 1.024 250 K CA -0.268 55.882 56.287 -0.228 0.000 1.148 250 K CB 0.147 32.445 32.500 -0.338 0.000 0.860 250 K HN 0.113 nan 8.250 nan 0.000 0.515 251 R N -0.366 120.025 120.500 -0.181 0.000 3.651 251 R HA -0.132 4.208 4.340 -0.001 0.000 0.292 251 R C -0.854 175.381 176.300 -0.108 0.000 1.161 251 R CA 0.409 56.407 56.100 -0.171 0.000 0.787 251 R CB -2.794 27.430 30.300 -0.127 0.000 1.249 251 R HN -0.007 nan 8.270 nan 0.000 0.476 252 V N 1.917 121.782 119.914 -0.082 0.000 2.417 252 V HA 0.538 4.658 4.120 -0.001 0.000 0.291 252 V C 0.849 177.041 176.094 0.163 0.000 1.024 252 V CA -0.600 61.718 62.300 0.030 0.000 0.861 252 V CB 2.155 33.962 31.823 -0.028 0.000 0.985 252 V HN 0.120 nan 8.190 nan 0.000 0.436 253 I N 4.026 124.729 120.570 0.221 0.000 2.562 253 I HA 0.524 4.694 4.170 -0.001 0.000 0.301 253 I C -0.293 176.015 176.117 0.318 0.000 1.003 253 I CA -0.642 60.809 61.300 0.252 0.000 1.127 253 I CB 1.770 39.852 38.000 0.137 0.000 1.304 253 I HN 0.577 nan 8.210 nan 0.000 0.446 254 H N 5.139 124.295 119.070 0.143 0.000 2.569 254 H HA 0.493 5.049 4.556 -0.000 0.000 0.357 254 H C -0.605 174.674 175.328 -0.081 0.000 1.153 254 H CA -0.684 55.298 56.048 -0.110 0.000 1.193 254 H CB 2.038 31.559 29.762 -0.401 0.000 1.602 254 H HN 0.719 nan 8.280 nan 0.000 0.523 255 R N 2.507 122.856 120.500 -0.251 0.000 2.502 255 R HA 0.132 4.471 4.340 -0.001 0.000 0.188 255 R C -0.388 175.990 176.300 0.129 0.000 1.063 255 R CA -0.619 55.450 56.100 -0.051 0.000 1.174 255 R CB -0.390 29.831 30.300 -0.132 0.000 1.531 255 R HN 0.590 nan 8.270 nan 0.000 0.525 256 D N 0.771 121.202 120.400 0.052 0.000 2.423 256 D HA 0.041 4.680 4.640 -0.001 0.000 0.238 256 D C -0.003 176.351 176.300 0.090 0.000 1.142 256 D CA 0.121 54.171 54.000 0.083 0.000 0.884 256 D CB 0.772 41.607 40.800 0.058 0.000 1.199 256 D HN 0.284 nan 8.370 nan 0.000 0.438 257 I N 0.615 121.200 120.570 0.025 0.000 2.389 257 I HA 0.217 4.386 4.170 -0.001 0.000 0.288 257 I C 0.376 176.375 176.117 -0.197 0.000 0.999 257 I CA -0.783 60.467 61.300 -0.084 0.000 1.129 257 I CB 1.359 39.272 38.000 -0.144 0.000 1.288 257 I HN 0.181 nan 8.210 nan 0.000 0.444 258 K N 6.942 127.174 120.400 -0.280 0.000 2.164 258 K HA 0.397 4.717 4.320 -0.001 0.000 0.258 258 K C -1.842 174.565 176.600 -0.322 0.000 0.951 258 K CA -1.496 54.465 56.287 -0.544 0.000 0.844 258 K CB 1.937 34.143 32.500 -0.491 0.000 1.099 258 K HN 0.192 nan 8.250 nan 0.000 0.435 259 P HA -0.212 nan 4.420 nan 0.000 0.220 259 P C 0.718 178.040 177.300 0.037 0.000 1.148 259 P CA 1.098 64.216 63.100 0.031 0.000 0.803 259 P CB 0.215 32.066 31.700 0.252 0.000 0.782 260 E N 0.037 120.177 120.200 -0.100 0.000 2.338 260 E HA -0.147 4.203 4.350 -0.001 0.000 0.197 260 E C 0.646 177.202 176.600 -0.074 0.000 1.007 260 E CA 1.026 57.366 56.400 -0.100 0.000 0.849 260 E CB -1.266 28.273 29.700 -0.268 0.000 0.774 260 E HN 0.428 nan 8.360 nan 0.000 0.506 261 N N 0.426 119.069 118.700 -0.095 0.000 2.268 261 N HA 0.194 4.934 4.740 -0.001 0.000 0.204 261 N C -0.533 174.936 175.510 -0.068 0.000 1.124 261 N CA -0.184 52.818 53.050 -0.080 0.000 0.838 261 N CB 0.412 38.844 38.487 -0.093 0.000 0.994 261 N HN 0.025 nan 8.380 nan 0.000 0.489 262 L N 1.787 122.980 121.223 -0.051 0.000 2.294 262 L HA 0.463 4.802 4.340 -0.001 0.000 0.283 262 L C -0.599 176.229 176.870 -0.071 0.000 1.015 262 L CA -0.496 54.309 54.840 -0.059 0.000 0.831 262 L CB 1.333 43.362 42.059 -0.049 0.000 1.217 262 L HN -0.056 nan 8.230 nan 0.000 0.420 263 L N 4.094 125.270 121.223 -0.079 0.000 2.352 263 L HA 0.584 4.923 4.340 -0.001 0.000 0.269 263 L C -0.501 176.301 176.870 -0.114 0.000 1.034 263 L CA -0.696 54.091 54.840 -0.089 0.000 0.806 263 L CB 1.950 43.958 42.059 -0.085 0.000 1.244 263 L HN 0.447 nan 8.230 nan 0.000 0.447 264 L N 1.149 122.299 121.223 -0.121 0.000 2.305 264 L HA 0.534 4.873 4.340 -0.001 0.000 0.284 264 L C 0.576 177.375 176.870 -0.118 0.000 1.013 264 L CA -0.421 54.351 54.840 -0.114 0.000 0.819 264 L CB 1.634 43.634 42.059 -0.099 0.000 1.227 264 L HN 0.662 nan 8.230 nan 0.000 0.417 265 G N 0.252 109.000 108.800 -0.088 0.000 2.621 265 G HA2 0.126 4.086 3.960 -0.001 0.000 0.271 265 G HA3 0.126 4.086 3.960 -0.001 0.000 0.271 265 G C 0.903 175.764 174.900 -0.065 0.000 1.236 265 G CA -0.028 45.024 45.100 -0.081 0.000 0.958 265 G HN 0.602 nan 8.290 nan 0.000 0.512 266 S N 0.030 115.702 115.700 -0.048 0.000 2.400 266 S HA -0.180 4.290 4.470 -0.001 0.000 0.232 266 S C 2.061 176.649 174.600 -0.021 0.000 1.025 266 S CA 1.840 60.023 58.200 -0.028 0.000 0.993 266 S CB -0.396 62.801 63.200 -0.006 0.000 0.808 266 S HN 0.706 nan 8.310 nan 0.000 0.478 267 N N 0.499 119.188 118.700 -0.018 0.000 2.461 267 N HA 0.148 4.888 4.740 -0.001 0.000 0.188 267 N C 1.173 176.671 175.510 -0.020 0.000 1.134 267 N CA 1.014 54.053 53.050 -0.017 0.000 0.878 267 N CB -0.861 37.617 38.487 -0.014 0.000 0.972 267 N HN 0.486 nan 8.380 nan 0.000 0.456 268 G N -0.429 108.359 108.800 -0.020 0.000 2.143 268 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.249 268 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.249 268 G C -0.499 174.423 174.900 0.038 0.000 0.981 268 G CA 0.055 45.150 45.100 -0.008 0.000 0.665 268 G HN 0.500 nan 8.290 nan 0.000 0.528 269 E N -0.216 119.995 120.200 0.017 0.000 2.283 269 E HA 0.475 4.825 4.350 -0.001 0.000 0.278 269 E C 0.767 177.362 176.600 -0.008 0.000 1.027 269 E CA -0.714 55.708 56.400 0.036 0.000 0.843 269 E CB 1.662 31.370 29.700 0.013 0.000 1.062 269 E HN 0.446 nan 8.360 nan 0.000 0.401 270 L N 2.727 123.935 121.223 -0.025 0.000 2.461 270 L HA 0.211 4.550 4.340 -0.001 0.000 0.272 270 L C -0.812 176.029 176.870 -0.048 0.000 1.197 270 L CA 0.191 54.947 54.840 -0.140 0.000 0.836 270 L CB 0.322 42.217 42.059 -0.273 0.000 1.105 270 L HN 0.400 nan 8.230 nan 0.000 0.477 271 K N 5.736 126.102 120.400 -0.057 0.000 2.541 271 K HA 0.451 4.771 4.320 -0.001 0.000 0.250 271 K C -1.110 175.489 176.600 -0.001 0.000 0.950 271 K CA -0.444 55.839 56.287 -0.007 0.000 0.805 271 K CB 1.984 34.472 32.500 -0.019 0.000 1.166 271 K HN 0.533 nan 8.250 nan 0.000 0.430 272 I N 2.603 123.206 120.570 0.054 0.000 2.581 272 I HA 0.077 4.247 4.170 -0.001 0.000 0.285 272 I C 0.228 176.389 176.117 0.074 0.000 1.129 272 I CA 0.299 61.631 61.300 0.053 0.000 1.397 272 I CB 0.701 38.774 38.000 0.122 0.000 1.399 272 I HN 0.642 nan 8.210 nan 0.000 0.537 273 A N 5.982 128.796 122.820 -0.011 0.000 3.030 273 A HA 0.556 4.876 4.320 -0.001 0.000 0.335 273 A C -0.837 176.663 177.584 -0.139 0.000 1.089 273 A CA -0.579 51.421 52.037 -0.061 0.000 0.807 273 A CB -0.070 18.890 19.000 -0.066 0.000 1.099 273 A HN 0.753 nan 8.150 nan 0.000 0.474 274 D N -1.384 118.904 120.400 -0.186 0.000 2.895 274 D HA 0.508 5.148 4.640 -0.001 0.000 0.320 274 D C -0.682 175.335 176.300 -0.471 0.000 1.249 274 D CA -0.653 53.185 54.000 -0.269 0.000 0.997 274 D CB 0.266 41.010 40.800 -0.093 0.000 1.430 274 D HN 0.001 nan 8.370 nan 0.000 0.558 275 F N -0.430 119.494 119.950 -0.043 0.000 2.908 275 F HA 0.522 5.049 4.527 -0.000 0.000 0.328 275 F C 1.345 177.050 175.800 -0.159 0.000 1.211 275 F CA -0.716 57.268 58.000 -0.027 0.000 1.291 275 F CB 1.530 40.537 39.000 0.012 0.000 0.962 275 F HN 0.519 nan 8.300 nan 0.000 0.505 276 G N -0.850 107.735 108.800 -0.359 0.000 3.707 276 G HA2 0.085 4.045 3.960 -0.001 0.000 0.286 276 G HA3 0.085 4.045 3.960 -0.001 0.000 0.286 276 G C -0.575 173.815 174.900 -0.849 0.000 1.112 276 G CA -0.202 44.487 45.100 -0.684 0.000 0.861 276 G HN 0.241 nan 8.290 nan 0.000 0.534 277 W N 1.644 122.837 121.300 -0.178 0.000 2.351 277 W HA 0.557 5.216 4.660 -0.001 0.000 0.311 277 W C 0.671 177.171 176.519 -0.031 0.000 1.168 277 W CA -0.646 56.661 57.345 -0.062 0.000 1.200 277 W CB 1.448 30.928 29.460 0.033 0.000 1.221 277 W HN 0.167 nan 8.180 nan 0.000 0.519 293 L N 1.844 123.102 121.223 0.058 0.000 2.079 293 L HA -0.038 4.302 4.340 -0.001 0.000 0.210 293 L C 1.954 178.775 176.870 -0.083 0.000 1.081 293 L CA 2.034 56.856 54.840 -0.030 0.000 0.752 293 L CB -0.347 41.640 42.059 -0.120 0.000 0.896 293 L HN 0.701 nan 8.230 nan 0.000 0.433 294 D N -1.198 119.124 120.400 -0.129 0.000 2.271 294 D HA -0.229 4.411 4.640 -0.001 0.000 0.207 294 D C 1.237 177.316 176.300 -0.367 0.000 0.983 294 D CA 1.534 55.353 54.000 -0.301 0.000 0.878 294 D CB -0.042 40.446 40.800 -0.520 0.000 0.920 294 D HN 0.527 nan 8.370 nan 0.000 0.479 295 Y N -0.511 119.820 120.300 0.052 0.000 2.531 295 Y HA 0.283 4.833 4.550 -0.001 0.000 0.249 295 Y C 0.645 176.599 175.900 0.089 0.000 1.168 295 Y CA -0.385 57.764 58.100 0.082 0.000 1.226 295 Y CB 0.552 39.032 38.460 0.034 0.000 1.177 295 Y HN -0.236 nan 8.280 nan 0.000 0.527 296 L N 3.904 125.181 121.223 0.091 0.000 2.312 296 L HA 0.370 4.710 4.340 -0.001 0.000 0.281 296 L C -2.239 174.431 176.870 -0.334 0.000 1.070 296 L CA -2.149 52.642 54.840 -0.081 0.000 0.805 296 L CB 1.039 43.017 42.059 -0.135 0.000 1.174 296 L HN -0.153 nan 8.230 nan 0.000 0.434 297 P HA 0.185 nan 4.420 nan 0.000 0.274 297 P C -2.371 174.303 177.300 -1.043 0.000 1.246 297 P CA -1.667 60.560 63.100 -1.456 0.000 0.795 297 P CB 0.341 31.417 31.700 -1.039 0.000 1.006 298 P HA -0.188 nan 4.420 nan 0.000 0.217 298 P C 1.459 178.415 177.300 -0.573 0.000 1.148 298 P CA 1.626 64.228 63.100 -0.830 0.000 0.828 298 P CB -0.196 30.934 31.700 -0.948 0.000 0.783 299 E N -0.578 119.302 120.200 -0.534 0.000 2.274 299 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 299 E C 1.614 178.070 176.600 -0.241 0.000 0.996 299 E CA 1.040 57.263 56.400 -0.295 0.000 0.840 299 E CB -0.908 28.674 29.700 -0.197 0.000 0.772 299 E HN 0.321 nan 8.360 nan 0.000 0.491 300 M N 1.022 120.415 119.600 -0.345 0.000 2.556 300 M HA 0.241 4.721 4.480 -0.001 0.000 0.245 300 M C 1.169 177.317 176.300 -0.253 0.000 1.128 300 M CA 0.222 55.305 55.300 -0.362 0.000 1.069 300 M CB 0.093 32.481 32.600 -0.352 0.000 1.469 300 M HN 0.131 nan 8.290 nan 0.000 0.494 307 D N 2.159 122.569 120.400 0.017 0.000 2.425 307 D HA -0.012 4.627 4.640 -0.001 0.000 0.104 307 D C 0.868 177.201 176.300 0.055 0.000 1.395 307 D CA -0.013 53.990 54.000 0.004 0.000 1.447 307 D CB 0.405 41.186 40.800 -0.032 0.000 2.239 307 D HN 0.446 nan 8.370 nan 0.000 0.193 308 E N -0.251 119.987 120.200 0.063 0.000 2.400 308 E HA 0.108 4.458 4.350 -0.001 0.000 0.195 308 E C 0.845 177.513 176.600 0.113 0.000 1.012 308 E CA 0.324 56.788 56.400 0.106 0.000 0.875 308 E CB 0.494 30.272 29.700 0.129 0.000 0.859 308 E HN 0.143 nan 8.360 nan 0.000 0.498 309 K N 0.534 120.986 120.400 0.086 0.000 2.372 309 K HA 0.119 4.438 4.320 -0.001 0.000 0.200 309 K C 1.692 178.350 176.600 0.095 0.000 1.022 309 K CA 0.087 56.426 56.287 0.087 0.000 1.125 309 K CB 0.831 33.374 32.500 0.071 0.000 0.855 309 K HN -0.026 nan 8.250 nan 0.000 0.524 310 V N 2.886 122.851 119.914 0.085 0.000 2.295 310 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 310 V C 2.093 178.270 176.094 0.140 0.000 1.049 310 V CA 2.448 64.796 62.300 0.081 0.000 1.024 310 V CB -0.510 31.344 31.823 0.052 0.000 0.648 310 V HN 0.413 nan 8.190 nan 0.000 0.447 311 D N 0.181 120.658 120.400 0.128 0.000 2.263 311 D HA -0.183 4.456 4.640 -0.001 0.000 0.208 311 D C 1.891 178.255 176.300 0.107 0.000 0.971 311 D CA 1.192 55.260 54.000 0.113 0.000 0.867 311 D CB -0.496 40.364 40.800 0.099 0.000 0.929 311 D HN 0.447 nan 8.370 nan 0.000 0.492 312 L N -0.979 120.319 121.223 0.125 0.000 2.072 312 L HA -0.032 4.308 4.340 -0.001 0.000 0.205 312 L C 2.650 179.596 176.870 0.127 0.000 1.079 312 L CA 0.829 55.734 54.840 0.108 0.000 0.752 312 L CB -0.626 41.497 42.059 0.107 0.000 0.906 312 L HN 0.178 nan 8.230 nan 0.000 0.436 313 W N 1.316 122.610 121.300 -0.010 0.000 2.358 313 W HA -0.197 4.462 4.660 -0.000 0.000 0.303 313 W C 2.429 178.934 176.519 -0.023 0.000 1.208 313 W CA 1.839 59.169 57.345 -0.025 0.000 1.274 313 W CB -0.141 29.290 29.460 -0.048 0.000 1.138 313 W HN 0.133 nan 8.180 nan 0.000 0.515 314 S N 1.284 117.112 115.700 0.214 0.000 2.370 314 S HA -0.217 4.253 4.470 -0.001 0.000 0.226 314 S C 1.713 176.299 174.600 -0.024 0.000 1.033 314 S CA 1.509 59.774 58.200 0.109 0.000 1.011 314 S CB -0.686 62.574 63.200 0.099 0.000 0.852 314 S HN 0.086 nan 8.310 nan 0.000 0.457 315 L N 1.595 122.803 121.223 -0.025 0.000 2.083 315 L HA 0.011 4.351 4.340 -0.001 0.000 0.209 315 L C 2.541 179.337 176.870 -0.124 0.000 1.083 315 L CA 1.668 56.478 54.840 -0.050 0.000 0.752 315 L CB -1.637 40.423 42.059 0.001 0.000 0.899 315 L HN 0.389 nan 8.230 nan 0.000 0.433 316 G N -1.422 107.263 108.800 -0.192 0.000 2.404 316 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.215 316 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.215 316 G C 1.669 176.347 174.900 -0.371 0.000 1.174 316 G CA 0.937 45.855 45.100 -0.305 0.000 0.780 316 G HN 0.256 nan 8.290 nan 0.000 0.537 317 V N 0.911 120.584 119.914 -0.403 0.000 2.295 317 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 317 V C 2.926 178.886 176.094 -0.223 0.000 1.049 317 V CA 1.514 63.618 62.300 -0.327 0.000 1.024 317 V CB -0.440 31.288 31.823 -0.158 0.000 0.648 317 V HN 0.328 nan 8.190 nan 0.000 0.447 318 L N -0.840 120.225 121.223 -0.265 0.000 2.056 318 L HA -0.221 4.119 4.340 -0.001 0.000 0.207 318 L C 2.688 179.080 176.870 -0.797 0.000 1.078 318 L CA 1.688 56.171 54.840 -0.595 0.000 0.749 318 L CB -0.691 41.015 42.059 -0.587 0.000 0.901 318 L HN 0.470 nan 8.230 nan 0.000 0.433 319 C N -0.824 118.266 119.300 -0.349 0.000 2.413 319 C HA -0.262 4.197 4.460 -0.001 0.000 0.276 319 C C 2.837 177.799 174.990 -0.048 0.000 1.248 319 C CA 0.798 59.761 59.018 -0.092 0.000 1.742 319 C CB -0.656 27.062 27.740 -0.036 0.000 2.017 319 C HN 0.581 nan 8.230 nan 0.000 0.481 320 Y N 1.412 121.576 120.300 -0.227 0.000 2.114 320 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 320 Y C 2.509 178.331 175.900 -0.130 0.000 1.143 320 Y CA 2.495 60.478 58.100 -0.194 0.000 1.135 320 Y CB -0.672 37.572 38.460 -0.360 0.000 0.980 320 Y HN 0.460 nan 8.280 nan 0.000 0.499 321 E N -0.774 119.467 120.200 0.069 0.000 2.110 321 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 321 E C 2.011 178.657 176.600 0.077 0.000 0.988 321 E CA 1.279 57.716 56.400 0.062 0.000 0.804 321 E CB -0.280 29.447 29.700 0.045 0.000 0.745 321 E HN 0.436 nan 8.360 nan 0.000 0.458 322 F N 0.691 120.652 119.950 0.019 0.000 2.126 322 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 322 F C 2.181 177.952 175.800 -0.048 0.000 1.096 322 F CA 0.930 58.910 58.000 -0.033 0.000 1.255 322 F CB -0.779 38.419 39.000 0.330 0.000 0.997 322 F HN 0.085 nan 8.300 nan 0.000 0.479 323 L N -1.396 119.953 121.223 0.210 0.000 2.162 323 L HA -0.080 4.260 4.340 -0.001 0.000 0.205 323 L C 2.149 179.117 176.870 0.164 0.000 1.086 323 L CA 0.448 55.390 54.840 0.170 0.000 0.778 323 L CB -0.469 41.654 42.059 0.107 0.000 0.928 323 L HN -0.099 nan 8.230 nan 0.000 0.446 324 V N -1.051 118.869 119.914 0.011 0.000 2.685 324 V HA 0.242 4.361 4.120 -0.001 0.000 0.244 324 V C 1.684 177.825 176.094 0.079 0.000 1.054 324 V CA 1.218 63.556 62.300 0.064 0.000 1.076 324 V CB 0.152 31.767 31.823 -0.346 0.000 0.725 324 V HN 0.612 nan 8.190 nan 0.000 0.467 325 G N 0.699 109.505 108.800 0.010 0.000 2.218 325 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 325 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 325 G C 0.144 175.053 174.900 0.016 0.000 0.994 325 G CA 0.192 45.278 45.100 -0.023 0.000 0.637 325 G HN 0.624 nan 8.290 nan 0.000 0.505 326 M N -0.844 118.795 119.600 0.065 0.000 2.531 326 M HA 0.762 5.241 4.480 -0.001 0.000 0.286 326 M C -3.104 173.258 176.300 0.103 0.000 1.232 326 M CA -2.465 52.878 55.300 0.073 0.000 0.877 326 M CB 2.569 35.199 32.600 0.049 0.000 1.726 326 M HN -0.085 nan 8.290 nan 0.000 0.463 327 P HA 0.182 nan 4.420 nan 0.000 0.269 327 P C -2.260 174.815 177.300 -0.375 0.000 1.209 327 P CA -0.851 62.141 63.100 -0.180 0.000 0.776 327 P CB -0.094 31.400 31.700 -0.342 0.000 0.876 328 P HA -0.056 nan 4.420 nan 0.000 0.223 328 P C 0.465 177.111 177.300 -1.090 0.000 1.151 328 P CA 1.402 63.560 63.100 -1.570 0.000 0.787 328 P CB -0.119 30.109 31.700 -2.453 0.000 0.788 329 F N -0.479 119.249 119.950 -0.370 0.000 2.647 329 F HA 0.307 4.834 4.527 -0.000 0.000 0.300 329 F C 0.949 176.640 175.800 -0.181 0.000 1.106 329 F CA -1.008 56.861 58.000 -0.218 0.000 1.313 329 F CB -0.611 38.293 39.000 -0.160 0.000 1.007 329 F HN -0.163 nan 8.300 nan 0.000 0.536 330 E N 2.116 122.255 120.200 -0.102 0.000 2.465 330 E HA 0.396 4.746 4.350 -0.001 0.000 0.260 330 E C -0.227 176.325 176.600 -0.081 0.000 0.980 330 E CA 0.185 56.525 56.400 -0.099 0.000 0.927 330 E CB 0.460 30.091 29.700 -0.114 0.000 0.934 330 E HN 0.334 nan 8.360 nan 0.000 0.459 331 A N 4.290 127.060 122.820 -0.084 0.000 2.594 331 A HA 0.350 4.669 4.320 -0.001 0.000 0.291 331 A C -0.199 177.329 177.584 -0.094 0.000 1.105 331 A CA -0.627 51.374 52.037 -0.062 0.000 0.694 331 A CB 0.998 20.010 19.000 0.020 0.000 1.291 331 A HN 0.834 nan 8.150 nan 0.000 0.410 332 H N 0.110 119.196 119.070 0.027 0.000 2.495 332 H HA 0.011 4.566 4.556 -0.001 0.000 0.287 332 H C 0.780 176.135 175.328 0.045 0.000 1.033 332 H CA 1.887 57.955 56.048 0.033 0.000 1.307 332 H CB 0.261 30.039 29.762 0.028 0.000 1.401 332 H HN 0.791 nan 8.280 nan 0.000 0.555 333 T N -3.826 110.819 114.554 0.152 0.000 2.930 333 T HA 0.128 4.478 4.350 -0.001 0.000 0.290 333 T C 0.827 175.608 174.700 0.136 0.000 1.052 333 T CA -0.932 61.250 62.100 0.136 0.000 1.017 333 T CB 1.709 70.650 68.868 0.122 0.000 1.137 333 T HN 0.075 nan 8.240 nan 0.000 0.511 334 Y N 1.172 121.496 120.300 0.039 0.000 2.200 334 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 334 Y C 2.614 178.551 175.900 0.062 0.000 1.137 334 Y CA 1.668 59.792 58.100 0.040 0.000 1.163 334 Y CB -0.216 38.254 38.460 0.017 0.000 0.988 334 Y HN 0.676 nan 8.280 nan 0.000 0.518 335 Q N 0.071 119.994 119.800 0.206 0.000 2.079 335 Q HA -0.186 4.153 4.340 -0.001 0.000 0.200 335 Q C 2.144 178.198 176.000 0.090 0.000 0.974 335 Q CA 1.816 57.694 55.803 0.125 0.000 0.840 335 Q CB -0.218 28.577 28.738 0.095 0.000 0.898 335 Q HN 0.422 nan 8.270 nan 0.000 0.430 336 E N -0.398 119.847 120.200 0.075 0.000 2.072 336 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 336 E C 1.724 178.349 176.600 0.042 0.000 0.985 336 E CA 1.641 58.080 56.400 0.065 0.000 0.801 336 E CB -0.208 29.536 29.700 0.073 0.000 0.750 336 E HN 0.315 nan 8.360 nan 0.000 0.452 337 T N -0.179 114.376 114.554 0.001 0.000 2.720 337 T HA -0.196 4.154 4.350 -0.001 0.000 0.268 337 T C 1.519 176.160 174.700 -0.098 0.000 1.037 337 T CA 1.504 63.574 62.100 -0.050 0.000 1.144 337 T CB -0.676 68.123 68.868 -0.114 0.000 0.864 337 T HN 0.321 nan 8.240 nan 0.000 0.444 338 Y N 1.914 122.053 120.300 -0.269 0.000 2.128 338 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 338 Y C 2.784 178.592 175.900 -0.154 0.000 1.154 338 Y CA 1.629 59.570 58.100 -0.264 0.000 1.149 338 Y CB -0.131 38.173 38.460 -0.261 0.000 0.976 338 Y HN -0.033 nan 8.280 nan 0.000 0.505 339 R N 0.110 120.678 120.500 0.114 0.000 2.081 339 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 339 R C 2.369 178.661 176.300 -0.012 0.000 1.131 339 R CA 1.417 57.558 56.100 0.068 0.000 0.960 339 R CB -0.097 30.257 30.300 0.089 0.000 0.856 339 R HN 0.275 nan 8.270 nan 0.000 0.436 340 R N 0.385 120.891 120.500 0.010 0.000 2.083 340 R HA -0.143 4.197 4.340 -0.001 0.000 0.237 340 R C 2.342 178.617 176.300 -0.042 0.000 1.137 340 R CA 1.564 57.726 56.100 0.103 0.000 0.951 340 R CB -0.678 29.763 30.300 0.234 0.000 0.851 340 R HN 0.342 nan 8.270 nan 0.000 0.434 341 I N 0.331 120.671 120.570 -0.383 0.000 2.142 341 I HA -0.255 3.915 4.170 -0.001 0.000 0.240 341 I C 2.725 178.568 176.117 -0.457 0.000 1.078 341 I CA 1.372 62.203 61.300 -0.782 0.000 1.343 341 I CB -0.431 37.136 38.000 -0.722 0.000 1.046 341 I HN 0.125 nan 8.210 nan 0.000 0.405 342 S N 0.639 116.100 115.700 -0.399 0.000 2.382 342 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 342 S C 2.007 176.586 174.600 -0.034 0.000 1.027 342 S CA 1.361 59.413 58.200 -0.248 0.000 0.991 342 S CB -0.175 62.841 63.200 -0.307 0.000 0.823 342 S HN 0.334 nan 8.310 nan 0.000 0.469 343 R N 0.202 120.683 120.500 -0.031 0.000 2.334 343 R HA 0.234 4.573 4.340 -0.001 0.000 0.216 343 R C 0.177 176.535 176.300 0.096 0.000 0.905 343 R CA 0.337 56.447 56.100 0.017 0.000 1.064 343 R CB 0.273 30.578 30.300 0.008 0.000 1.046 343 R HN 0.251 nan 8.270 nan 0.000 0.508 344 V N 2.265 122.283 119.914 0.174 0.000 5.830 344 V HA -0.255 3.864 4.120 -0.001 0.000 0.274 344 V C -0.430 175.889 176.094 0.375 0.000 0.632 344 V CA 1.319 63.867 62.300 0.413 0.000 0.594 344 V CB -1.760 30.331 31.823 0.447 0.000 0.249 344 V HN 0.437 nan 8.190 nan 0.000 0.697 345 E N 1.561 121.987 120.200 0.377 0.000 2.070 345 E HA 0.609 4.959 4.350 -0.001 0.000 0.261 345 E C -0.252 176.442 176.600 0.157 0.000 0.926 345 E CA -0.393 56.096 56.400 0.148 0.000 0.760 345 E CB 0.889 30.639 29.700 0.082 0.000 1.133 345 E HN 0.686 nan 8.360 nan 0.000 0.420 346 F N -0.467 119.374 119.950 -0.182 0.000 2.613 346 F HA 0.712 5.238 4.527 -0.001 0.000 0.314 346 F C -0.527 175.001 175.800 -0.452 0.000 1.075 346 F CA -1.000 56.705 58.000 -0.492 0.000 0.945 346 F CB 1.469 39.863 39.000 -1.010 0.000 1.310 346 F HN 0.047 nan 8.300 nan 0.000 0.467 347 T N -0.944 113.432 114.554 -0.297 0.000 2.906 347 T HA 0.685 5.035 4.350 -0.001 0.000 0.295 347 T C -1.246 173.332 174.700 -0.203 0.000 1.061 347 T CA -0.711 61.211 62.100 -0.297 0.000 1.000 347 T CB 1.574 70.354 68.868 -0.147 0.000 1.103 347 T HN 0.519 nan 8.240 nan 0.000 0.486 348 F N 2.574 122.555 119.950 0.051 0.000 2.408 348 F HA 0.495 5.022 4.527 -0.000 0.000 0.344 348 F C -1.511 174.183 175.800 -0.177 0.000 1.112 348 F CA -1.963 56.013 58.000 -0.040 0.000 1.096 348 F CB 0.845 39.790 39.000 -0.091 0.000 1.129 348 F HN 0.429 nan 8.300 nan 0.000 0.486 349 P HA 0.023 nan 4.420 nan 0.000 0.271 349 P C 0.136 177.214 177.300 -0.371 0.000 1.233 349 P CA -0.235 62.666 63.100 -0.332 0.000 0.789 349 P CB 0.765 32.063 31.700 -0.670 0.000 0.951 350 D N 0.732 121.013 120.400 -0.197 0.000 2.263 350 D HA -0.210 4.429 4.640 -0.001 0.000 0.208 350 D C 1.390 177.651 176.300 -0.065 0.000 0.971 350 D CA 1.285 55.235 54.000 -0.082 0.000 0.867 350 D CB -1.151 39.660 40.800 0.018 0.000 0.929 350 D HN 0.532 nan 8.370 nan 0.000 0.492 351 F N 0.069 120.012 119.950 -0.013 0.000 2.780 351 F HA 0.259 4.786 4.527 -0.001 0.000 0.299 351 F C 0.501 176.276 175.800 -0.041 0.000 1.146 351 F CA -0.669 57.319 58.000 -0.021 0.000 1.428 351 F CB -0.556 38.434 39.000 -0.015 0.000 1.115 351 F HN -0.287 nan 8.300 nan 0.000 0.583 352 V N 3.234 122.954 119.914 -0.323 0.000 2.439 352 V HA 0.120 4.240 4.120 -0.001 0.000 0.271 352 V C 0.891 176.844 176.094 -0.235 0.000 1.040 352 V CA -0.373 61.767 62.300 -0.266 0.000 1.002 352 V CB -0.016 31.582 31.823 -0.375 0.000 1.000 352 V HN 0.489 nan 8.190 nan 0.000 0.477 353 T N 1.934 116.397 114.554 -0.153 0.000 2.802 353 T HA 0.147 4.497 4.350 -0.001 0.000 0.305 353 T C 1.063 175.615 174.700 -0.247 0.000 1.053 353 T CA -0.490 61.540 62.100 -0.116 0.000 1.058 353 T CB 0.972 69.863 68.868 0.038 0.000 0.988 353 T HN 0.604 nan 8.240 nan 0.000 0.539 354 E N 1.546 121.650 120.200 -0.159 0.000 2.110 354 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 354 E C 2.355 178.846 176.600 -0.183 0.000 0.988 354 E CA 1.504 57.797 56.400 -0.179 0.000 0.804 354 E CB -1.082 28.566 29.700 -0.086 0.000 0.745 354 E HN 0.928 nan 8.360 nan 0.000 0.458 355 G N 1.221 109.960 108.800 -0.102 0.000 2.418 355 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 355 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 355 G C 1.744 176.328 174.900 -0.527 0.000 1.158 355 G CA 1.237 46.316 45.100 -0.035 0.000 0.771 355 G HN 0.400 nan 8.290 nan 0.000 0.545 356 A N 0.787 122.957 122.820 -1.082 0.000 1.898 356 A HA 0.062 4.382 4.320 -0.001 0.000 0.216 356 A C 2.429 179.545 177.584 -0.781 0.000 1.181 356 A CA 1.446 52.656 52.037 -1.379 0.000 0.620 356 A CB -0.361 17.915 19.000 -1.208 0.000 0.819 356 A HN 0.333 nan 8.150 nan 0.000 0.442 357 R N -0.522 119.527 120.500 -0.752 0.000 2.091 357 R HA -0.188 4.152 4.340 -0.001 0.000 0.238 357 R C 1.964 178.031 176.300 -0.388 0.000 1.136 357 R CA 1.739 57.264 56.100 -0.957 0.000 0.959 357 R CB -0.486 29.134 30.300 -1.132 0.000 0.856 357 R HN 0.709 nan 8.270 nan 0.000 0.437 358 D N 0.494 120.747 120.400 -0.245 0.000 2.097 358 D HA -0.155 4.485 4.640 -0.001 0.000 0.195 358 D C 1.878 178.179 176.300 0.002 0.000 0.989 358 D CA 0.725 54.708 54.000 -0.029 0.000 0.827 358 D CB 0.058 40.906 40.800 0.081 0.000 0.966 358 D HN 0.024 nan 8.370 nan 0.000 0.456 359 L N 0.586 121.686 121.223 -0.205 0.000 2.017 359 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 359 L C 2.177 178.926 176.870 -0.202 0.000 1.073 359 L CA 1.511 56.089 54.840 -0.437 0.000 0.745 359 L CB -0.643 40.976 42.059 -0.733 0.000 0.894 359 L HN 0.261 nan 8.230 nan 0.000 0.432 360 I N -0.429 120.048 120.570 -0.156 0.000 2.226 360 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 360 I C 2.531 178.684 176.117 0.059 0.000 1.100 360 I CA 1.260 62.532 61.300 -0.047 0.000 1.374 360 I CB -0.277 37.794 38.000 0.118 0.000 1.057 360 I HN 0.190 nan 8.210 nan 0.000 0.413 361 S N 0.347 116.184 115.700 0.228 0.000 2.402 361 S HA -0.106 4.364 4.470 -0.001 0.000 0.229 361 S C 2.003 176.704 174.600 0.168 0.000 1.021 361 S CA 1.071 59.453 58.200 0.304 0.000 0.974 361 S CB -0.240 63.136 63.200 0.293 0.000 0.800 361 S HN 0.383 nan 8.310 nan 0.000 0.484 362 R N 0.009 120.571 120.500 0.104 0.000 2.193 362 R HA 0.129 4.469 4.340 -0.001 0.000 0.213 362 R C 1.451 177.793 176.300 0.071 0.000 1.055 362 R CA 0.471 56.628 56.100 0.094 0.000 0.995 362 R CB -0.125 30.239 30.300 0.107 0.000 0.893 362 R HN 0.242 nan 8.270 nan 0.000 0.459 363 L N 0.159 121.393 121.223 0.018 0.000 2.168 363 L HA 0.077 4.416 4.340 -0.001 0.000 0.203 363 L C 0.909 177.753 176.870 -0.043 0.000 1.078 363 L CA 1.286 56.114 54.840 -0.020 0.000 0.780 363 L CB -0.189 41.812 42.059 -0.096 0.000 0.939 363 L HN 0.068 nan 8.230 nan 0.000 0.451 364 L N 1.755 122.891 121.223 -0.145 0.000 2.423 364 L HA 0.146 4.486 4.340 -0.001 0.000 0.249 364 L C -0.143 176.825 176.870 0.163 0.000 1.276 364 L CA -0.077 54.574 54.840 -0.314 0.000 1.199 364 L CB -0.498 41.145 42.059 -0.693 0.000 1.407 364 L HN 0.022 nan 8.230 nan 0.000 0.410 365 K N -0.087 120.513 120.400 0.334 0.000 2.203 365 K HA 0.225 4.545 4.320 -0.001 0.000 0.251 365 K C 0.700 177.566 176.600 0.443 0.000 0.944 365 K CA -0.775 55.728 56.287 0.360 0.000 0.829 365 K CB 2.153 34.791 32.500 0.230 0.000 1.125 365 K HN 0.194 nan 8.250 nan 0.000 0.430 366 H N 1.863 121.079 119.070 0.243 0.000 2.357 366 H HA -0.052 4.503 4.556 -0.001 0.000 0.301 366 H C -0.164 175.188 175.328 0.041 0.000 1.082 366 H CA 1.187 57.287 56.048 0.086 0.000 1.342 366 H CB 0.512 30.294 29.762 0.033 0.000 1.389 366 H HN 0.625 nan 8.280 nan 0.000 0.511 367 N N 0.388 119.218 118.700 0.217 0.000 2.400 367 N HA 0.093 4.832 4.740 -0.001 0.000 0.267 367 N C 1.040 176.606 175.510 0.094 0.000 1.208 367 N CA 0.130 53.261 53.050 0.136 0.000 0.951 367 N CB 0.587 39.148 38.487 0.123 0.000 1.227 367 N HN 0.296 nan 8.380 nan 0.000 0.488 368 A N 2.515 125.360 122.820 0.042 0.000 1.933 368 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 368 A C 2.176 179.798 177.584 0.064 0.000 1.175 368 A CA 1.843 53.906 52.037 0.044 0.000 0.628 368 A CB -0.585 18.415 19.000 -0.001 0.000 0.814 368 A HN 0.756 nan 8.150 nan 0.000 0.444 369 S N -0.852 114.882 115.700 0.056 0.000 2.481 369 S HA -0.103 4.367 4.470 -0.001 0.000 0.231 369 S C 1.543 176.181 174.600 0.062 0.000 0.996 369 S CA 1.051 59.284 58.200 0.055 0.000 0.942 369 S CB -0.274 62.954 63.200 0.046 0.000 0.768 369 S HN 0.702 nan 8.310 nan 0.000 0.520 370 Q N 0.337 120.182 119.800 0.073 0.000 2.319 370 Q HA 0.242 4.581 4.340 -0.001 0.000 0.202 370 Q C 0.060 176.113 176.000 0.088 0.000 0.896 370 Q CA -0.194 55.655 55.803 0.077 0.000 0.942 370 Q CB 0.315 29.100 28.738 0.079 0.000 1.083 370 Q HN 0.518 nan 8.270 nan 0.000 0.510 371 R N 0.924 121.483 120.500 0.098 0.000 2.643 371 R HA 0.096 4.435 4.340 -0.001 0.000 0.270 371 R C -0.248 176.103 176.300 0.084 0.000 1.061 371 R CA -0.390 55.773 56.100 0.105 0.000 1.107 371 R CB 0.391 30.766 30.300 0.126 0.000 0.999 371 R HN 0.026 nan 8.270 nan 0.000 0.460 372 L N 2.855 124.127 121.223 0.081 0.000 2.584 372 L HA -0.030 4.309 4.340 -0.001 0.000 0.272 372 L C 0.555 177.464 176.870 0.065 0.000 1.195 372 L CA 0.835 55.721 54.840 0.077 0.000 0.920 372 L CB 0.507 42.618 42.059 0.085 0.000 1.173 372 L HN 0.750 nan 8.230 nan 0.000 0.489 373 T N 1.670 116.257 114.554 0.055 0.000 2.788 373 T HA 0.230 4.580 4.350 -0.001 0.000 0.287 373 T C 1.559 176.277 174.700 0.029 0.000 1.007 373 T CA -0.571 61.548 62.100 0.031 0.000 1.005 373 T CB 0.527 69.401 68.868 0.010 0.000 1.012 373 T HN 0.554 nan 8.240 nan 0.000 0.530 374 L N 0.855 122.079 121.223 0.002 0.000 2.042 374 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 374 L C 3.212 180.098 176.870 0.027 0.000 1.076 374 L CA 1.775 56.623 54.840 0.013 0.000 0.749 374 L CB -1.081 40.969 42.059 -0.016 0.000 0.893 374 L HN 0.942 nan 8.230 nan 0.000 0.432 375 A N -0.118 122.707 122.820 0.008 0.000 1.902 375 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 375 A C 2.161 179.776 177.584 0.052 0.000 1.181 375 A CA 1.694 53.747 52.037 0.026 0.000 0.623 375 A CB -0.397 18.610 19.000 0.011 0.000 0.818 375 A HN 0.463 nan 8.150 nan 0.000 0.443 376 E N -0.523 119.712 120.200 0.058 0.000 2.152 376 E HA -0.058 4.292 4.350 -0.001 0.000 0.192 376 E C 1.902 178.581 176.600 0.132 0.000 0.983 376 E CA 0.898 57.349 56.400 0.086 0.000 0.818 376 E CB -0.147 29.603 29.700 0.082 0.000 0.758 376 E HN 0.382 nan 8.360 nan 0.000 0.467 377 V N 1.272 121.256 119.914 0.116 0.000 2.307 377 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 377 V C 2.200 178.387 176.094 0.154 0.000 1.045 377 V CA 1.475 63.854 62.300 0.132 0.000 1.024 377 V CB -0.339 31.538 31.823 0.089 0.000 0.651 377 V HN 0.284 nan 8.190 nan 0.000 0.449 378 L N -0.345 120.947 121.223 0.115 0.000 2.265 378 L HA -0.142 4.198 4.340 -0.001 0.000 0.215 378 L C 2.296 179.229 176.870 0.105 0.000 1.117 378 L CA 1.188 56.090 54.840 0.103 0.000 0.782 378 L CB -0.277 41.830 42.059 0.080 0.000 0.914 378 L HN 0.325 nan 8.230 nan 0.000 0.441 379 E N -1.399 118.868 120.200 0.111 0.000 2.474 379 E HA -0.029 4.321 4.350 -0.001 0.000 0.195 379 E C 0.287 176.953 176.600 0.109 0.000 1.039 379 E CA -0.119 56.335 56.400 0.089 0.000 0.881 379 E CB -0.006 29.732 29.700 0.064 0.000 0.970 379 E HN 0.341 nan 8.360 nan 0.000 0.486 380 H N -0.129 118.988 119.070 0.079 0.000 2.964 380 H HA 0.027 4.582 4.556 -0.000 0.000 0.328 380 H C -1.654 173.741 175.328 0.111 0.000 1.030 380 H CA -1.148 54.963 56.048 0.105 0.000 1.445 380 H CB 1.234 31.083 29.762 0.146 0.000 1.449 380 H HN -0.035 nan 8.280 nan 0.000 0.581 381 P HA -0.198 nan 4.420 nan 0.000 0.216 381 P C 1.036 178.442 177.300 0.177 0.000 1.153 381 P CA 1.319 64.414 63.100 -0.008 0.000 0.858 381 P CB -0.064 31.576 31.700 -0.100 0.000 0.789 382 W N -0.093 121.351 121.300 0.241 0.000 2.418 382 W HA -0.103 4.556 4.660 -0.001 0.000 0.292 382 W C 1.837 178.447 176.519 0.153 0.000 1.213 382 W CA 1.002 58.477 57.345 0.216 0.000 1.283 382 W CB -0.478 29.134 29.460 0.253 0.000 1.119 382 W HN -0.244 nan 8.180 nan 0.000 0.542 383 I N 1.068 121.826 120.570 0.313 0.000 2.142 383 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 383 I C 2.196 178.279 176.117 -0.056 0.000 1.078 383 I CA 1.674 63.011 61.300 0.063 0.000 1.343 383 I CB -1.529 36.588 38.000 0.196 0.000 1.046 383 I HN 0.038 nan 8.210 nan 0.000 0.405 384 K N 0.722 121.132 120.400 0.015 0.000 2.074 384 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 384 K C 2.083 178.636 176.600 -0.079 0.000 1.048 384 K CA 1.790 58.065 56.287 -0.020 0.000 0.926 384 K CB -0.186 32.318 32.500 0.007 0.000 0.713 384 K HN 0.322 nan 8.250 nan 0.000 0.444 385 A N 0.958 123.712 122.820 -0.111 0.000 2.067 385 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 385 A C 1.526 178.978 177.584 -0.221 0.000 1.156 385 A CA 1.135 53.089 52.037 -0.139 0.000 0.683 385 A CB -0.029 18.906 19.000 -0.108 0.000 0.808 385 A HN 0.247 nan 8.150 nan 0.000 0.455 386 N N -1.110 117.380 118.700 -0.350 0.000 2.317 386 N HA 0.053 4.792 4.740 -0.001 0.000 0.199 386 N C 0.425 175.746 175.510 -0.315 0.000 1.145 386 N CA 0.257 53.057 53.050 -0.417 0.000 0.882 386 N CB 0.293 38.310 38.487 -0.784 0.000 1.113 386 N HN 0.287 nan 8.380 nan 0.000 0.486 387 S N 0.748 116.295 115.700 -0.256 0.000 2.572 387 S HA 0.237 4.707 4.470 -0.001 0.000 0.279 387 S C 0.550 175.073 174.600 -0.128 0.000 1.341 387 S CA -0.231 57.869 58.200 -0.168 0.000 1.043 387 S CB 0.678 63.818 63.200 -0.099 0.000 0.887 387 S HN 0.088 nan 8.310 nan 0.000 0.516 388 S N 0.000 115.630 115.700 -0.116 0.000 2.498 388 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 388 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 388 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517