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 1xec_1_B DATA FIRST_RESID 22 DATA SEQUENCE GPVcPFRcQc HLRVVQcSDL GLEKVPKDLP PDTALLDLQN NKITEIKDGD DATA SEQUENCE FKNLKNLHTL ILINNKISKI SPGAFAPLVK LERLYLSKNQ LKELPEKMPK DATA SEQUENCE TLQELRVHEN EITKVRKSVF NGLNQMIVVE LGTNPLKSSG IENGAFQGMK DATA SEQUENCE KLSYIRIADT NITTIPQGLP PSLTELHLDG NKITKVDAAS LKGLNNLAKL DATA SEQUENCE GLSFNSISAV DNGSLANTPH LRELHLNNNK LVKVPGGLAD HKYIQVVYLH DATA SEQUENCE NNNISAIGSN DFcPPGYNTK KASYSGVSLF SNPVQYWEIQ PSTFRcVYVR DATA SEQUENCE AAVQL 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 22 G C 0.000 174.907 174.900 0.012 0.000 0.946 22 G CA 0.000 45.106 45.100 0.010 0.000 0.502 23 P HA 0.487 nan 4.420 nan 0.000 0.271 23 P C -0.581 176.730 177.300 0.019 0.000 1.216 23 P CA -0.208 62.901 63.100 0.015 0.000 0.776 23 P CB 1.710 33.419 31.700 0.015 0.000 0.881 24 V N 2.777 122.703 119.914 0.021 0.000 2.459 24 V HA 0.172 4.292 4.120 0.001 0.000 0.295 24 V C 0.341 176.455 176.094 0.032 0.000 1.029 24 V CA -0.700 61.617 62.300 0.028 0.000 0.874 24 V CB 1.910 33.749 31.823 0.027 0.000 0.985 24 V HN 0.857 nan 8.190 nan 0.000 0.438 25 c N 7.790 126.413 118.600 0.039 0.000 2.347 25 c HA 0.584 5.154 4.570 0.001 0.000 0.353 25 c C -2.017 172.107 174.090 0.056 0.000 1.273 25 c CA -1.541 54.811 56.329 0.038 0.000 1.861 25 c CB 0.419 42.946 42.510 0.029 0.000 2.420 25 c HN 0.793 nan 8.230 nan 0.000 0.542 26 P HA 0.089 nan 4.420 nan 0.000 0.268 26 P C -0.487 176.883 177.300 0.116 0.000 1.205 26 P CA 0.008 63.160 63.100 0.086 0.000 0.771 26 P CB 0.216 31.954 31.700 0.063 0.000 0.858 27 F N 3.945 123.897 119.950 0.003 0.000 2.602 27 F HA -0.051 4.477 4.527 0.001 0.000 0.385 27 F C 1.575 177.379 175.800 0.005 0.000 1.063 27 F CA 0.741 58.743 58.000 0.003 0.000 1.233 27 F CB 0.170 39.171 39.000 0.002 0.000 1.067 27 F HN 0.446 nan 8.300 nan 0.000 0.564 28 R N 0.748 120.987 120.500 -0.436 0.000 3.415 28 R HA -0.207 4.133 4.340 0.001 0.000 0.433 28 R C -0.036 176.180 176.300 -0.140 0.000 0.524 28 R CA 0.914 56.835 56.100 -0.298 0.000 1.484 28 R CB -2.221 28.004 30.300 -0.125 0.000 2.053 28 R HN 0.570 nan 8.270 nan 0.000 0.346 29 c N 1.614 120.168 118.600 -0.075 0.000 2.500 29 c HA 0.363 4.933 4.570 0.001 0.000 0.367 29 c C 0.593 174.657 174.090 -0.043 0.000 1.283 29 c CA -0.312 55.997 56.329 -0.033 0.000 2.456 29 c CB 1.063 43.575 42.510 0.003 0.000 2.457 29 c HN 0.249 nan 8.230 nan 0.000 0.632 30 Q N 0.273 120.062 119.800 -0.018 0.000 2.333 30 Q HA 0.458 4.798 4.340 0.001 0.000 0.268 30 Q C -1.265 174.750 176.000 0.025 0.000 1.007 30 Q CA 0.046 55.843 55.803 -0.010 0.000 0.810 30 Q CB 1.301 30.032 28.738 -0.012 0.000 1.264 30 Q HN 0.712 nan 8.270 nan 0.000 0.452 31 c N 2.732 121.355 118.600 0.039 0.000 2.291 31 c HA 0.624 5.194 4.570 0.001 0.000 0.322 31 c C -0.836 173.330 174.090 0.127 0.000 1.205 31 c CA -0.658 55.708 56.329 0.061 0.000 1.495 31 c CB -0.860 41.674 42.510 0.041 0.000 2.127 31 c HN 0.822 nan 8.230 nan 0.000 0.452 32 H N 1.889 120.954 119.070 -0.009 0.000 2.966 32 H HA 0.454 5.011 4.556 0.001 0.000 0.347 32 H C -0.106 175.219 175.328 -0.006 0.000 1.048 32 H CA -0.814 55.230 56.048 -0.007 0.000 1.295 32 H CB 0.614 30.372 29.762 -0.008 0.000 1.744 32 H HN 0.668 nan 8.280 nan 0.000 0.513 33 L N 5.259 126.251 121.223 -0.385 0.000 3.713 33 L HA -0.357 3.984 4.340 0.001 0.000 0.499 33 L C 0.225 177.008 176.870 -0.146 0.000 1.281 33 L CA 1.020 55.668 54.840 -0.321 0.000 0.796 33 L CB -0.987 40.801 42.059 -0.453 0.000 1.535 33 L HN 0.945 nan 8.230 nan 0.000 0.851 34 R N -3.216 117.231 120.500 -0.088 0.000 3.951 34 R HA -0.171 4.169 4.340 0.001 0.000 0.352 34 R C -0.234 176.028 176.300 -0.064 0.000 1.178 34 R CA 0.986 57.048 56.100 -0.063 0.000 0.949 34 R CB -1.728 28.535 30.300 -0.062 0.000 1.452 34 R HN 0.253 nan 8.270 nan 0.000 0.540 35 V N 1.278 121.165 119.914 -0.045 0.000 2.444 35 V HA 0.389 4.510 4.120 0.001 0.000 0.294 35 V C 0.234 176.330 176.094 0.003 0.000 1.022 35 V CA -0.716 61.568 62.300 -0.027 0.000 0.850 35 V CB 2.197 34.013 31.823 -0.011 0.000 0.992 35 V HN -0.033 nan 8.190 nan 0.000 0.426 36 V N 4.739 124.653 119.914 -0.001 0.000 2.311 36 V HA 0.388 4.508 4.120 0.001 0.000 0.275 36 V C -0.143 175.963 176.094 0.020 0.000 1.022 36 V CA -0.531 61.779 62.300 0.017 0.000 0.830 36 V CB 1.484 33.321 31.823 0.022 0.000 1.012 36 V HN 0.904 nan 8.190 nan 0.000 0.452 37 Q N 3.939 123.753 119.800 0.023 0.000 2.398 37 Q HA 0.364 4.704 4.340 0.001 0.000 0.251 37 Q C -0.295 175.717 176.000 0.020 0.000 0.999 37 Q CA -0.063 55.753 55.803 0.022 0.000 0.874 37 Q CB 0.936 29.687 28.738 0.021 0.000 1.215 37 Q HN 0.742 nan 8.270 nan 0.000 0.470 38 c N 2.612 121.229 118.600 0.028 0.000 2.969 38 c HA 0.423 4.993 4.570 0.001 0.000 0.260 38 c C 0.153 174.263 174.090 0.033 0.000 1.618 38 c CA -0.379 55.968 56.329 0.029 0.000 1.774 38 c CB -0.647 41.888 42.510 0.040 0.000 3.063 38 c HN 0.752 nan 8.230 nan 0.000 0.506 39 S N 1.673 117.392 115.700 0.030 0.000 2.593 39 S HA 0.158 4.628 4.470 0.001 0.000 0.269 39 S C 0.440 175.056 174.600 0.027 0.000 1.334 39 S CA 0.173 58.393 58.200 0.033 0.000 1.015 39 S CB 0.231 63.450 63.200 0.032 0.000 0.912 39 S HN 0.679 nan 8.310 nan 0.000 0.541 40 D N -0.014 120.404 120.400 0.030 0.000 2.811 40 D HA -0.159 4.482 4.640 0.001 0.000 0.231 40 D C 0.120 176.435 176.300 0.024 0.000 1.157 40 D CA 0.544 54.559 54.000 0.026 0.000 0.716 40 D CB -1.421 39.391 40.800 0.019 0.000 1.077 40 D HN 0.428 nan 8.370 nan 0.000 0.428 41 L N -1.072 120.168 121.223 0.029 0.000 2.766 41 L HA 0.268 4.608 4.340 0.001 0.000 0.242 41 L C 1.808 178.701 176.870 0.037 0.000 1.136 41 L CA 0.463 55.322 54.840 0.032 0.000 0.933 41 L CB 0.273 42.353 42.059 0.035 0.000 1.241 41 L HN 0.261 nan 8.230 nan 0.000 0.522 42 G N 1.436 110.257 108.800 0.035 0.000 2.179 42 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 42 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 42 G C 0.279 175.200 174.900 0.034 0.000 1.010 42 G CA -0.089 45.031 45.100 0.034 0.000 0.736 42 G HN 0.246 nan 8.290 nan 0.000 0.513 43 L N -0.406 120.839 121.223 0.037 0.000 2.490 43 L HA 0.173 4.514 4.340 0.001 0.000 0.274 43 L C 1.567 178.454 176.870 0.029 0.000 1.201 43 L CA 0.339 55.199 54.840 0.035 0.000 0.869 43 L CB 0.511 42.593 42.059 0.037 0.000 1.123 43 L HN 0.297 nan 8.230 nan 0.000 0.484 44 E N 2.379 122.592 120.200 0.021 0.000 2.474 44 E HA 0.042 4.393 4.350 0.001 0.000 0.194 44 E C -0.532 176.072 176.600 0.007 0.000 1.041 44 E CA 0.209 56.618 56.400 0.015 0.000 0.874 44 E CB 0.399 30.105 29.700 0.010 0.000 0.914 44 E HN 0.477 nan 8.360 nan 0.000 0.498 45 K N -1.198 119.203 120.400 0.002 0.000 2.610 45 K HA 0.252 4.572 4.320 0.001 0.000 0.278 45 K C -0.767 175.815 176.600 -0.031 0.000 0.964 45 K CA -0.817 55.459 56.287 -0.018 0.000 0.859 45 K CB 1.243 33.723 32.500 -0.034 0.000 1.434 45 K HN -0.245 nan 8.250 nan 0.000 0.410 46 V N 3.256 123.127 119.914 -0.071 0.000 2.539 46 V HA 0.027 4.147 4.120 0.001 0.000 0.300 46 V C -1.487 174.538 176.094 -0.116 0.000 1.019 46 V CA -0.364 61.866 62.300 -0.116 0.000 1.160 46 V CB -0.463 31.153 31.823 -0.345 0.000 0.901 46 V HN 0.715 nan 8.190 nan 0.000 0.481 47 P HA 0.303 nan 4.420 nan 0.000 0.272 47 P C -0.567 176.695 177.300 -0.063 0.000 1.230 47 P CA -0.324 62.753 63.100 -0.038 0.000 0.788 47 P CB 1.307 33.010 31.700 0.004 0.000 0.949 48 K N -0.258 120.114 120.400 -0.047 0.000 2.261 48 K HA 0.265 4.585 4.320 0.001 0.000 0.242 48 K C -0.395 176.195 176.600 -0.017 0.000 1.083 48 K CA -0.755 55.503 56.287 -0.049 0.000 0.880 48 K CB 0.744 33.205 32.500 -0.065 0.000 1.353 48 K HN 0.365 nan 8.250 nan 0.000 0.486 49 D N 0.791 121.183 120.400 -0.013 0.000 2.800 49 D HA -0.176 4.464 4.640 0.001 0.000 0.232 49 D C -0.499 175.807 176.300 0.010 0.000 1.137 49 D CA 0.821 54.821 54.000 -0.000 0.000 0.718 49 D CB -1.470 39.330 40.800 0.000 0.000 1.084 49 D HN 0.286 nan 8.370 nan 0.000 0.432 50 L N -0.395 120.837 121.223 0.015 0.000 2.439 50 L HA 0.361 4.702 4.340 0.001 0.000 0.259 50 L C -1.685 175.198 176.870 0.021 0.000 1.129 50 L CA -1.824 53.029 54.840 0.023 0.000 0.803 50 L CB 0.177 42.257 42.059 0.034 0.000 1.161 50 L HN -0.320 nan 8.230 nan 0.000 0.462 51 P HA 0.020 nan 4.420 nan 0.000 0.260 51 P C -2.106 175.201 177.300 0.012 0.000 1.185 51 P CA -0.696 62.411 63.100 0.013 0.000 0.763 51 P CB 0.158 31.864 31.700 0.010 0.000 0.776 52 P HA -0.190 nan 4.420 nan 0.000 0.220 52 P C 0.604 177.908 177.300 0.006 0.000 1.144 52 P CA 1.467 64.575 63.100 0.013 0.000 0.800 52 P CB -0.116 31.591 31.700 0.012 0.000 0.772 53 D N -2.648 117.751 120.400 -0.001 0.000 2.395 53 D HA -0.002 4.639 4.640 0.001 0.000 0.226 53 D C -0.299 175.986 176.300 -0.026 0.000 1.146 53 D CA -0.021 53.973 54.000 -0.010 0.000 0.830 53 D CB -1.172 39.623 40.800 -0.009 0.000 0.958 53 D HN -0.058 nan 8.370 nan 0.000 0.501 54 T N 0.644 115.183 114.554 -0.026 0.000 2.817 54 T HA 0.372 4.722 4.350 0.001 0.000 0.295 54 T C 1.255 175.892 174.700 -0.106 0.000 0.958 54 T CA 0.196 62.266 62.100 -0.050 0.000 1.157 54 T CB 1.544 70.397 68.868 -0.025 0.000 0.898 54 T HN 0.290 nan 8.240 nan 0.000 0.536 55 A N 3.998 126.718 122.820 -0.167 0.000 1.997 55 A HA 0.426 4.746 4.320 0.001 0.000 0.212 55 A C 0.668 177.910 177.584 -0.570 0.000 1.178 55 A CA 0.290 52.110 52.037 -0.362 0.000 0.698 55 A CB 0.141 18.972 19.000 -0.282 0.000 0.842 55 A HN 0.692 nan 8.150 nan 0.000 0.458 56 L N -0.108 120.927 121.223 -0.313 0.000 2.436 56 L HA 0.679 5.020 4.340 0.001 0.000 0.268 56 L C -1.903 174.897 176.870 -0.116 0.000 0.974 56 L CA -0.982 53.713 54.840 -0.242 0.000 0.826 56 L CB 2.124 44.083 42.059 -0.166 0.000 1.291 56 L HN 0.151 nan 8.230 nan 0.000 0.406 57 L N 4.633 125.802 121.223 -0.090 0.000 2.319 57 L HA 0.554 4.894 4.340 0.001 0.000 0.281 57 L C -1.176 175.691 176.870 -0.005 0.000 1.005 57 L CA 0.060 54.890 54.840 -0.017 0.000 0.828 57 L CB 1.412 43.494 42.059 0.038 0.000 1.227 57 L HN 0.557 nan 8.230 nan 0.000 0.415 58 D N 5.250 125.659 120.400 0.015 0.000 2.427 58 D HA 0.292 4.932 4.640 0.001 0.000 0.226 58 D C -0.244 176.087 176.300 0.051 0.000 1.076 58 D CA -0.009 54.008 54.000 0.028 0.000 0.849 58 D CB 0.924 41.738 40.800 0.024 0.000 1.052 58 D HN 0.648 nan 8.370 nan 0.000 0.515 59 L N 3.340 124.605 121.223 0.070 0.000 3.141 59 L HA 0.240 4.580 4.340 0.001 0.000 0.267 59 L C 0.845 177.763 176.870 0.079 0.000 1.281 59 L CA -0.314 54.576 54.840 0.082 0.000 1.037 59 L CB 0.347 42.477 42.059 0.118 0.000 1.407 59 L HN 0.307 nan 8.230 nan 0.000 0.566 60 Q N 1.192 121.034 119.800 0.070 0.000 2.364 60 Q HA -0.038 4.302 4.340 0.001 0.000 0.267 60 Q C 0.541 176.576 176.000 0.058 0.000 0.999 60 Q CA 0.234 56.079 55.803 0.070 0.000 0.886 60 Q CB 0.401 29.180 28.738 0.067 0.000 1.243 60 Q HN 0.290 nan 8.270 nan 0.000 0.415 61 N N 2.309 121.043 118.700 0.058 0.000 2.708 61 N HA -0.204 4.537 4.740 0.001 0.000 0.255 61 N C -1.867 173.671 175.510 0.045 0.000 1.046 61 N CA 0.850 53.929 53.050 0.048 0.000 0.715 61 N CB -0.839 37.672 38.487 0.040 0.000 0.895 61 N HN 0.687 nan 8.380 nan 0.000 0.545 62 N N 0.237 118.967 118.700 0.051 0.000 3.091 62 N HA 0.394 5.134 4.740 0.001 0.000 0.329 62 N C -0.317 175.220 175.510 0.045 0.000 1.430 62 N CA -0.545 52.534 53.050 0.047 0.000 0.755 62 N CB 0.615 39.134 38.487 0.052 0.000 1.626 62 N HN 0.200 nan 8.380 nan 0.000 0.614 63 K N 0.910 121.334 120.400 0.040 0.000 3.010 63 K HA 0.452 4.772 4.320 0.001 0.000 0.211 63 K C -0.399 176.223 176.600 0.036 0.000 1.146 63 K CA -0.116 56.193 56.287 0.036 0.000 1.070 63 K CB 0.100 32.617 32.500 0.029 0.000 0.908 63 K HN 0.374 nan 8.250 nan 0.000 0.463 64 I N 2.037 122.634 120.570 0.045 0.000 2.517 64 I HA -0.067 4.103 4.170 0.001 0.000 0.285 64 I C 1.609 177.754 176.117 0.045 0.000 1.106 64 I CA 0.212 61.539 61.300 0.045 0.000 1.402 64 I CB 1.083 39.122 38.000 0.065 0.000 1.399 64 I HN 0.327 nan 8.210 nan 0.000 0.535 65 T N 1.760 116.333 114.554 0.031 0.000 3.051 65 T HA 0.125 4.475 4.350 0.001 0.000 0.255 65 T C 0.359 175.077 174.700 0.030 0.000 1.085 65 T CA 0.056 62.174 62.100 0.029 0.000 1.109 65 T CB -0.010 68.869 68.868 0.018 0.000 0.921 65 T HN 0.759 nan 8.240 nan 0.000 0.488 66 E N 0.037 120.252 120.200 0.025 0.000 2.416 66 E HA 0.543 4.894 4.350 0.001 0.000 0.280 66 E C -2.069 174.537 176.600 0.009 0.000 1.055 66 E CA -1.188 55.225 56.400 0.020 0.000 0.825 66 E CB 0.855 30.556 29.700 0.002 0.000 1.312 66 E HN 0.022 nan 8.360 nan 0.000 0.452 67 I N 1.786 122.357 120.570 0.001 0.000 2.371 67 I HA 0.270 4.440 4.170 0.001 0.000 0.282 67 I C -0.243 175.815 176.117 -0.097 0.000 1.031 67 I CA -0.304 60.975 61.300 -0.035 0.000 1.180 67 I CB 1.142 39.148 38.000 0.010 0.000 1.336 67 I HN 0.352 nan 8.210 nan 0.000 0.467 68 K N 4.271 124.599 120.400 -0.119 0.000 2.154 68 K HA 0.181 4.501 4.320 0.001 0.000 0.264 68 K C 0.623 177.147 176.600 -0.127 0.000 1.008 68 K CA -0.618 55.603 56.287 -0.110 0.000 0.937 68 K CB 0.846 33.288 32.500 -0.098 0.000 1.002 68 K HN 0.436 nan 8.250 nan 0.000 0.469 69 D N 1.363 121.706 120.400 -0.094 0.000 2.239 69 D HA -0.161 4.479 4.640 0.001 0.000 0.202 69 D C 1.394 177.652 176.300 -0.070 0.000 0.993 69 D CA 1.486 55.440 54.000 -0.078 0.000 0.874 69 D CB 0.095 40.863 40.800 -0.054 0.000 0.922 69 D HN 0.853 nan 8.370 nan 0.000 0.464 70 G N -0.129 108.616 108.800 -0.090 0.000 2.921 70 G HA2 -0.084 3.877 3.960 0.001 0.000 0.213 70 G HA3 -0.084 3.877 3.960 0.001 0.000 0.213 70 G C 1.114 175.927 174.900 -0.146 0.000 1.143 70 G CA -0.151 44.898 45.100 -0.085 0.000 0.764 70 G HN -0.001 nan 8.290 nan 0.000 0.542 71 D N 0.938 121.181 120.400 -0.262 0.000 2.218 71 D HA -0.149 4.491 4.640 0.001 0.000 0.194 71 D C 0.609 176.473 176.300 -0.726 0.000 1.007 71 D CA 1.036 54.707 54.000 -0.547 0.000 0.879 71 D CB -0.209 40.115 40.800 -0.794 0.000 0.918 71 D HN 0.463 nan 8.370 nan 0.000 0.449 72 F N 0.338 120.272 119.950 -0.027 0.000 2.893 72 F HA 0.212 4.740 4.527 0.001 0.000 0.340 72 F C 0.518 176.321 175.800 0.004 0.000 1.300 72 F CA -0.893 57.108 58.000 0.002 0.000 1.227 72 F CB 0.245 39.266 39.000 0.036 0.000 1.044 72 F HN -0.288 nan 8.300 nan 0.000 0.512 73 K N -0.617 119.832 120.400 0.082 0.000 2.144 73 K HA 0.385 4.705 4.320 0.001 0.000 0.270 73 K C 0.370 177.006 176.600 0.059 0.000 1.005 73 K CA -0.549 55.776 56.287 0.063 0.000 0.932 73 K CB 0.593 33.105 32.500 0.020 0.000 1.021 73 K HN 0.197 nan 8.250 nan 0.000 0.462 74 N N 0.639 119.371 118.700 0.052 0.000 2.878 74 N HA -0.165 4.575 4.740 0.001 0.000 0.247 74 N C -0.532 175.007 175.510 0.048 0.000 1.021 74 N CA 0.856 53.930 53.050 0.041 0.000 0.873 74 N CB -1.246 37.258 38.487 0.028 0.000 1.128 74 N HN 0.645 nan 8.380 nan 0.000 0.571 75 L N 0.847 122.113 121.223 0.071 0.000 3.073 75 L HA 0.196 4.537 4.340 0.001 0.000 0.242 75 L C 1.457 178.353 176.870 0.042 0.000 1.317 75 L CA -0.231 54.647 54.840 0.064 0.000 1.081 75 L CB 0.096 42.224 42.059 0.115 0.000 1.456 75 L HN -0.017 nan 8.230 nan 0.000 0.525 76 K N -0.026 120.394 120.400 0.035 0.000 2.360 76 K HA -0.044 4.276 4.320 0.001 0.000 0.201 76 K C 1.057 177.669 176.600 0.019 0.000 1.046 76 K CA 0.735 57.039 56.287 0.029 0.000 0.945 76 K CB 0.102 32.618 32.500 0.026 0.000 0.750 76 K HN 0.390 nan 8.250 nan 0.000 0.464 77 N N 0.675 119.380 118.700 0.009 0.000 2.205 77 N HA 0.015 4.755 4.740 0.001 0.000 0.201 77 N C -0.327 175.165 175.510 -0.029 0.000 1.128 77 N CA -0.101 52.951 53.050 0.004 0.000 0.867 77 N CB 0.443 38.931 38.487 0.002 0.000 0.996 77 N HN 0.058 nan 8.380 nan 0.000 0.503 78 L N 2.530 123.724 121.223 -0.050 0.000 2.433 78 L HA 0.028 4.368 4.340 0.001 0.000 0.275 78 L C 1.213 178.025 176.870 -0.097 0.000 1.128 78 L CA 0.319 55.084 54.840 -0.125 0.000 0.875 78 L CB 0.322 42.328 42.059 -0.088 0.000 1.171 78 L HN 0.207 nan 8.230 nan 0.000 0.463 79 H N 0.418 119.449 119.070 -0.065 0.000 2.648 79 H HA 0.383 4.939 4.556 0.001 0.000 0.265 79 H C -0.263 174.988 175.328 -0.128 0.000 0.961 79 H CA -0.084 55.915 56.048 -0.081 0.000 1.185 79 H CB 0.060 29.784 29.762 -0.063 0.000 1.449 79 H HN 0.466 nan 8.280 nan 0.000 0.523 80 T N 1.658 116.142 114.554 -0.117 0.000 2.928 80 T HA 0.445 4.796 4.350 0.001 0.000 0.296 80 T C -1.589 172.971 174.700 -0.233 0.000 1.000 80 T CA -0.671 61.338 62.100 -0.152 0.000 0.989 80 T CB 2.031 70.845 68.868 -0.090 0.000 1.005 80 T HN 0.199 nan 8.240 nan 0.000 0.442 81 L N 4.615 125.666 121.223 -0.287 0.000 2.372 81 L HA 0.692 5.033 4.340 0.001 0.000 0.274 81 L C -1.542 175.200 176.870 -0.214 0.000 0.988 81 L CA -0.603 54.095 54.840 -0.237 0.000 0.833 81 L CB 0.926 42.806 42.059 -0.298 0.000 1.236 81 L HN 0.667 nan 8.230 nan 0.000 0.410 82 I N 6.658 127.166 120.570 -0.103 0.000 2.354 82 I HA 0.284 4.455 4.170 0.001 0.000 0.286 82 I C 0.188 176.348 176.117 0.073 0.000 1.007 82 I CA -0.145 61.154 61.300 -0.002 0.000 1.167 82 I CB 1.367 39.385 38.000 0.029 0.000 1.320 82 I HN 0.608 nan 8.210 nan 0.000 0.458 83 L N 6.747 128.035 121.223 0.108 0.000 3.014 83 L HA 0.408 4.748 4.340 0.001 0.000 0.263 83 L C 0.554 177.499 176.870 0.124 0.000 1.207 83 L CA -0.248 54.671 54.840 0.131 0.000 1.017 83 L CB 0.176 42.334 42.059 0.165 0.000 1.360 83 L HN 0.523 nan 8.230 nan 0.000 0.560 84 I N 1.363 122.010 120.570 0.129 0.000 2.845 84 I HA -0.178 3.993 4.170 0.001 0.000 0.296 84 I C 0.828 176.998 176.117 0.089 0.000 1.216 84 I CA 0.539 61.906 61.300 0.113 0.000 1.438 84 I CB 0.015 38.084 38.000 0.114 0.000 1.342 84 I HN 0.385 nan 8.210 nan 0.000 0.577 85 N N 3.866 122.613 118.700 0.079 0.000 2.726 85 N HA -0.186 4.554 4.740 0.001 0.000 0.253 85 N C -0.934 174.614 175.510 0.063 0.000 1.059 85 N CA 0.484 53.573 53.050 0.065 0.000 0.701 85 N CB -0.632 37.889 38.487 0.056 0.000 0.899 85 N HN 0.715 nan 8.380 nan 0.000 0.548 86 N N -0.034 118.707 118.700 0.069 0.000 3.294 86 N HA 0.417 5.157 4.740 0.001 0.000 0.355 86 N C -0.137 175.408 175.510 0.058 0.000 1.497 86 N CA -0.504 52.586 53.050 0.066 0.000 0.707 86 N CB 0.540 39.076 38.487 0.081 0.000 1.732 86 N HN 0.086 nan 8.380 nan 0.000 0.640 87 K N 0.969 121.402 120.400 0.055 0.000 2.646 87 K HA 0.411 4.731 4.320 0.001 0.000 0.206 87 K C -0.075 176.555 176.600 0.050 0.000 1.069 87 K CA -0.237 56.078 56.287 0.046 0.000 1.067 87 K CB 0.209 32.730 32.500 0.036 0.000 0.807 87 K HN 0.473 nan 8.250 nan 0.000 0.482 88 I N 2.567 123.176 120.570 0.065 0.000 2.741 88 I HA -0.149 4.022 4.170 0.001 0.000 0.288 88 I C 1.058 177.212 176.117 0.062 0.000 1.192 88 I CA 0.698 62.042 61.300 0.072 0.000 1.426 88 I CB 0.225 38.288 38.000 0.104 0.000 1.367 88 I HN 0.169 nan 8.210 nan 0.000 0.563 89 S N 4.822 120.552 115.700 0.051 0.000 2.960 89 S HA 0.265 4.735 4.470 0.001 0.000 0.256 89 S C -0.073 174.550 174.600 0.038 0.000 1.017 89 S CA -0.612 57.613 58.200 0.042 0.000 1.144 89 S CB 0.338 63.557 63.200 0.031 0.000 1.109 89 S HN 0.730 nan 8.310 nan 0.000 0.638 90 K N 0.914 121.338 120.400 0.041 0.000 2.570 90 K HA 0.568 4.889 4.320 0.001 0.000 0.256 90 K C -2.248 174.370 176.600 0.030 0.000 0.939 90 K CA -0.574 55.731 56.287 0.030 0.000 0.833 90 K CB 1.388 33.897 32.500 0.015 0.000 1.318 90 K HN 0.310 nan 8.250 nan 0.000 0.433 91 I N 2.481 123.066 120.570 0.025 0.000 2.569 91 I HA 0.200 4.370 4.170 0.001 0.000 0.290 91 I C -0.328 175.770 176.117 -0.032 0.000 1.088 91 I CA -0.942 60.357 61.300 -0.001 0.000 1.047 91 I CB 2.363 40.398 38.000 0.058 0.000 1.237 91 I HN 0.521 nan 8.210 nan 0.000 0.421 92 S N 6.284 121.937 115.700 -0.077 0.000 2.564 92 S HA 0.270 4.741 4.470 0.001 0.000 0.278 92 S C -2.341 172.215 174.600 -0.073 0.000 1.333 92 S CA -0.882 57.277 58.200 -0.069 0.000 1.048 92 S CB 0.423 63.577 63.200 -0.077 0.000 0.900 92 S HN 0.342 nan 8.310 nan 0.000 0.505 93 P HA 0.137 nan 4.420 nan 0.000 0.266 93 P C 0.988 178.275 177.300 -0.021 0.000 1.195 93 P CA 0.722 63.812 63.100 -0.015 0.000 0.768 93 P CB 0.171 31.866 31.700 -0.008 0.000 0.838 94 G N 2.379 111.186 108.800 0.013 0.000 2.200 94 G HA2 -0.380 3.581 3.960 0.001 0.000 0.268 94 G HA3 -0.380 3.581 3.960 0.001 0.000 0.268 94 G C 1.254 176.145 174.900 -0.014 0.000 0.986 94 G CA 0.675 45.791 45.100 0.026 0.000 0.677 94 G HN 0.687 nan 8.290 nan 0.000 0.532 95 A N -0.557 122.185 122.820 -0.129 0.000 1.986 95 A HA 0.169 4.489 4.320 0.001 0.000 0.220 95 A C 1.915 179.382 177.584 -0.196 0.000 1.171 95 A CA 2.160 54.055 52.037 -0.237 0.000 0.640 95 A CB -0.421 18.304 19.000 -0.457 0.000 0.811 95 A HN 0.724 nan 8.150 nan 0.000 0.451 96 F N -0.533 119.468 119.950 0.085 0.000 2.664 96 F HA 0.276 4.803 4.527 0.001 0.000 0.296 96 F C 2.516 178.327 175.800 0.020 0.000 1.125 96 F CA -0.102 57.911 58.000 0.021 0.000 1.444 96 F CB -0.654 38.320 39.000 -0.044 0.000 1.114 96 F HN 0.238 nan 8.300 nan 0.000 0.576 97 A N 1.398 124.318 122.820 0.167 0.000 1.909 97 A HA -0.256 4.065 4.320 0.001 0.000 0.221 97 A C -0.045 177.594 177.584 0.092 0.000 1.223 97 A CA 2.237 54.339 52.037 0.108 0.000 0.658 97 A CB -2.114 16.926 19.000 0.067 0.000 0.831 97 A HN 0.246 nan 8.150 nan 0.000 0.462 98 P HA -0.058 nan 4.420 nan 0.000 0.223 98 P C 0.142 177.491 177.300 0.081 0.000 1.144 98 P CA 0.737 63.887 63.100 0.083 0.000 0.783 98 P CB -0.160 31.598 31.700 0.097 0.000 0.771 99 L N 0.065 121.342 121.223 0.091 0.000 2.480 99 L HA 0.067 4.408 4.340 0.001 0.000 0.243 99 L C 1.590 178.485 176.870 0.040 0.000 1.315 99 L CA -0.341 54.532 54.840 0.055 0.000 1.231 99 L CB -0.240 41.837 42.059 0.030 0.000 1.444 99 L HN -0.083 nan 8.230 nan 0.000 0.409 100 V N -2.345 117.593 119.914 0.040 0.000 3.241 100 V HA -0.066 4.055 4.120 0.001 0.000 0.269 100 V C 1.603 177.713 176.094 0.026 0.000 1.151 100 V CA 1.122 63.442 62.300 0.033 0.000 1.158 100 V CB -0.519 31.322 31.823 0.031 0.000 0.764 100 V HN 0.559 nan 8.190 nan 0.000 0.508 101 K N 0.005 120.419 120.400 0.024 0.000 2.402 101 K HA 0.415 4.736 4.320 0.001 0.000 0.204 101 K C 0.306 176.924 176.600 0.030 0.000 1.056 101 K CA -0.564 55.740 56.287 0.029 0.000 1.069 101 K CB 0.643 33.165 32.500 0.038 0.000 0.888 101 K HN 0.484 nan 8.250 nan 0.000 0.546 102 L N 2.597 123.823 121.223 0.006 0.000 2.559 102 L HA -0.074 4.266 4.340 0.001 0.000 0.274 102 L C 0.996 177.855 176.870 -0.017 0.000 1.205 102 L CA 1.114 55.941 54.840 -0.021 0.000 0.907 102 L CB 0.343 42.359 42.059 -0.072 0.000 1.153 102 L HN 0.169 nan 8.230 nan 0.000 0.490 103 E N 4.145 124.340 120.200 -0.008 0.000 2.330 103 E HA 0.171 4.521 4.350 0.001 0.000 0.200 103 E C -0.045 176.530 176.600 -0.041 0.000 0.922 103 E CA 0.044 56.432 56.400 -0.020 0.000 0.935 103 E CB 0.557 30.240 29.700 -0.029 0.000 0.917 103 E HN 0.536 nan 8.360 nan 0.000 0.491 104 R N 1.010 121.457 120.500 -0.088 0.000 2.561 104 R HA 0.473 4.814 4.340 0.001 0.000 0.297 104 R C -1.519 174.620 176.300 -0.268 0.000 0.969 104 R CA -0.708 55.298 56.100 -0.157 0.000 0.879 104 R CB 2.148 32.278 30.300 -0.284 0.000 1.178 104 R HN -0.095 nan 8.270 nan 0.000 0.445 105 L N 3.812 124.945 121.223 -0.150 0.000 2.427 105 L HA 0.376 4.717 4.340 0.001 0.000 0.264 105 L C -1.648 175.298 176.870 0.128 0.000 0.989 105 L CA -0.242 54.497 54.840 -0.170 0.000 0.865 105 L CB 0.813 42.702 42.059 -0.284 0.000 1.209 105 L HN 0.621 nan 8.230 nan 0.000 0.430 106 Y N 6.142 126.398 120.300 -0.073 0.000 2.385 106 Y HA 0.345 4.896 4.550 0.001 0.000 0.341 106 Y C 0.785 176.682 175.900 -0.006 0.000 0.965 106 Y CA -0.915 57.169 58.100 -0.026 0.000 1.180 106 Y CB 1.307 39.760 38.460 -0.012 0.000 1.139 106 Y HN 0.506 nan 8.280 nan 0.000 0.502 107 L N 2.163 123.483 121.223 0.161 0.000 2.857 107 L HA 0.171 4.511 4.340 0.001 0.000 0.249 107 L C 0.497 177.435 176.870 0.114 0.000 1.172 107 L CA -0.020 54.894 54.840 0.123 0.000 0.980 107 L CB 0.345 42.465 42.059 0.101 0.000 1.299 107 L HN 0.485 nan 8.230 nan 0.000 0.535 108 S N 0.961 116.727 115.700 0.110 0.000 2.563 108 S HA 0.069 4.539 4.470 0.001 0.000 0.284 108 S C 0.434 175.091 174.600 0.095 0.000 1.331 108 S CA -0.017 58.245 58.200 0.104 0.000 1.047 108 S CB 0.323 63.577 63.200 0.090 0.000 0.859 108 S HN 0.302 nan 8.310 nan 0.000 0.514 109 K N 1.144 121.598 120.400 0.089 0.000 3.585 109 K HA -0.173 4.147 4.320 0.001 0.000 0.275 109 K C -0.461 176.177 176.600 0.065 0.000 1.026 109 K CA 0.278 56.608 56.287 0.071 0.000 0.800 109 K CB -1.377 31.166 32.500 0.072 0.000 1.401 109 K HN 0.569 nan 8.250 nan 0.000 0.453 110 N N 0.088 118.824 118.700 0.060 0.000 3.439 110 N HA 0.269 5.009 4.740 0.001 0.000 0.343 110 N C -0.441 175.098 175.510 0.048 0.000 1.597 110 N CA -0.627 52.459 53.050 0.061 0.000 0.733 110 N CB 0.945 39.479 38.487 0.079 0.000 1.973 110 N HN 0.190 nan 8.380 nan 0.000 0.646 111 Q N 0.791 120.621 119.800 0.049 0.000 2.182 111 Q HA 0.364 4.705 4.340 0.001 0.000 0.305 111 Q C -0.805 175.219 176.000 0.041 0.000 0.880 111 Q CA -0.345 55.481 55.803 0.039 0.000 1.131 111 Q CB 0.555 29.313 28.738 0.033 0.000 1.237 111 Q HN 0.223 nan 8.270 nan 0.000 0.447 112 L N 1.163 122.416 121.223 0.049 0.000 2.426 112 L HA 0.034 4.374 4.340 0.001 0.000 0.271 112 L C 1.212 178.105 176.870 0.039 0.000 1.169 112 L CA 0.738 55.608 54.840 0.051 0.000 0.836 112 L CB 0.520 42.618 42.059 0.066 0.000 1.112 112 L HN 0.048 nan 8.230 nan 0.000 0.465 113 K N 1.554 121.974 120.400 0.033 0.000 2.348 113 K HA 0.158 4.478 4.320 0.001 0.000 0.194 113 K C 0.004 176.619 176.600 0.025 0.000 1.052 113 K CA 0.329 56.631 56.287 0.025 0.000 1.004 113 K CB 0.552 33.064 32.500 0.019 0.000 0.873 113 K HN 0.830 nan 8.250 nan 0.000 0.523 114 E N -0.463 119.754 120.200 0.028 0.000 2.449 114 E HA 0.402 4.753 4.350 0.001 0.000 0.278 114 E C -0.844 175.771 176.600 0.025 0.000 0.992 114 E CA -0.829 55.583 56.400 0.019 0.000 0.807 114 E CB 0.970 30.672 29.700 0.004 0.000 1.350 114 E HN -0.209 nan 8.360 nan 0.000 0.462 115 L N 1.274 122.497 121.223 0.000 0.000 2.453 115 L HA 0.445 4.785 4.340 0.001 0.000 0.261 115 L C -1.808 175.054 176.870 -0.014 0.000 1.179 115 L CA -1.945 52.889 54.840 -0.010 0.000 0.813 115 L CB 0.262 42.267 42.059 -0.091 0.000 1.110 115 L HN 0.514 nan 8.230 nan 0.000 0.466 116 P HA 0.178 nan 4.420 nan 0.000 0.277 116 P C -1.038 176.277 177.300 0.025 0.000 1.240 116 P CA -0.492 62.661 63.100 0.088 0.000 0.798 116 P CB 1.218 33.082 31.700 0.272 0.000 0.979 117 E N 1.070 121.292 120.200 0.036 0.000 2.280 117 E HA 0.169 4.520 4.350 0.001 0.000 0.261 117 E C -0.004 176.630 176.600 0.055 0.000 1.088 117 E CA -0.818 55.584 56.400 0.004 0.000 0.915 117 E CB 0.489 30.185 29.700 -0.008 0.000 1.141 117 E HN 0.347 nan 8.360 nan 0.000 0.433 118 K N 0.554 120.974 120.400 0.032 0.000 3.278 118 K HA -0.201 4.119 4.320 0.001 0.000 0.270 118 K C -0.168 176.497 176.600 0.108 0.000 0.955 118 K CA 0.410 56.732 56.287 0.058 0.000 0.723 118 K CB -1.255 31.277 32.500 0.053 0.000 1.382 118 K HN 0.423 nan 8.250 nan 0.000 0.461 119 M N 0.626 120.277 119.600 0.086 0.000 2.250 119 M HA 0.184 4.664 4.480 0.001 0.000 0.344 119 M C -1.919 174.419 176.300 0.062 0.000 1.150 119 M CA -1.993 53.358 55.300 0.086 0.000 1.147 119 M CB 0.480 33.088 32.600 0.014 0.000 1.498 119 M HN -0.149 nan 8.290 nan 0.000 0.461 120 P HA -0.069 nan 4.420 nan 0.000 0.255 120 P C -0.266 177.054 177.300 0.033 0.000 1.161 120 P CA 0.440 63.563 63.100 0.040 0.000 0.768 120 P CB 0.311 32.020 31.700 0.016 0.000 0.746 121 K N 1.584 122.007 120.400 0.038 0.000 2.520 121 K HA -0.088 4.233 4.320 0.001 0.000 0.197 121 K C 1.496 178.115 176.600 0.033 0.000 1.043 121 K CA 1.390 57.700 56.287 0.039 0.000 0.944 121 K CB -0.793 31.729 32.500 0.037 0.000 0.770 121 K HN 0.537 nan 8.250 nan 0.000 0.480 122 T N -2.199 112.369 114.554 0.024 0.000 3.081 122 T HA 0.117 4.468 4.350 0.001 0.000 0.250 122 T C 0.552 175.259 174.700 0.012 0.000 1.100 122 T CA -0.501 61.609 62.100 0.017 0.000 1.038 122 T CB -0.069 68.807 68.868 0.013 0.000 0.962 122 T HN -0.093 nan 8.240 nan 0.000 0.516 123 L N 2.668 123.898 121.223 0.012 0.000 2.628 123 L HA 0.075 4.416 4.340 0.001 0.000 0.274 123 L C 1.209 178.092 176.870 0.022 0.000 1.209 123 L CA 0.722 55.567 54.840 0.007 0.000 0.930 123 L CB 0.177 42.240 42.059 0.008 0.000 1.183 123 L HN 0.272 nan 8.230 nan 0.000 0.492 124 Q N 2.818 122.626 119.800 0.013 0.000 2.392 124 Q HA 0.167 4.508 4.340 0.001 0.000 0.219 124 Q C -0.079 175.939 176.000 0.030 0.000 0.895 124 Q CA 0.258 56.071 55.803 0.016 0.000 0.929 124 Q CB 0.868 29.605 28.738 -0.002 0.000 1.077 124 Q HN 0.707 nan 8.270 nan 0.000 0.532 125 E N 0.856 121.084 120.200 0.046 0.000 2.291 125 E HA 0.377 4.727 4.350 0.001 0.000 0.276 125 E C -2.049 174.623 176.600 0.120 0.000 0.896 125 E CA -0.572 55.876 56.400 0.081 0.000 0.774 125 E CB 1.672 31.438 29.700 0.109 0.000 1.227 125 E HN -0.023 nan 8.360 nan 0.000 0.413 126 L N 4.556 125.849 121.223 0.117 0.000 2.349 126 L HA 0.575 4.916 4.340 0.001 0.000 0.278 126 L C -1.381 175.560 176.870 0.120 0.000 0.996 126 L CA -0.273 54.648 54.840 0.134 0.000 0.825 126 L CB 1.255 43.416 42.059 0.170 0.000 1.243 126 L HN 0.538 nan 8.230 nan 0.000 0.412 127 R N 4.496 125.066 120.500 0.117 0.000 2.439 127 R HA 0.647 4.988 4.340 0.001 0.000 0.310 127 R C -1.050 175.303 176.300 0.089 0.000 0.955 127 R CA -0.703 55.422 56.100 0.042 0.000 0.853 127 R CB 2.034 32.234 30.300 -0.167 0.000 1.171 127 R HN 0.489 nan 8.270 nan 0.000 0.449 128 V N 2.396 122.377 119.914 0.113 0.000 2.792 128 V HA 0.070 4.191 4.120 0.001 0.000 0.360 128 V C -0.298 175.865 176.094 0.115 0.000 1.306 128 V CA -0.617 61.751 62.300 0.114 0.000 1.245 128 V CB -0.212 31.682 31.823 0.118 0.000 1.382 128 V HN 0.705 nan 8.190 nan 0.000 0.636 129 H N 1.654 120.737 119.070 0.023 0.000 2.790 129 H HA 0.284 4.841 4.556 0.001 0.000 0.358 129 H C 0.825 176.166 175.328 0.022 0.000 1.103 129 H CA 1.393 57.451 56.048 0.016 0.000 1.426 129 H CB 0.485 30.240 29.762 -0.012 0.000 1.424 129 H HN 0.589 nan 8.280 nan 0.000 0.599 130 E N 1.966 121.942 120.200 -0.373 0.000 2.240 130 E HA -0.360 3.991 4.350 0.001 0.000 0.194 130 E C -0.910 175.664 176.600 -0.044 0.000 1.385 130 E CA 0.400 56.692 56.400 -0.179 0.000 0.686 130 E CB -0.908 28.777 29.700 -0.026 0.000 1.125 130 E HN 0.717 nan 8.360 nan 0.000 0.359 131 N N 0.367 119.043 118.700 -0.040 0.000 3.470 131 N HA 0.310 5.050 4.740 0.001 0.000 0.361 131 N C -0.279 175.231 175.510 -0.001 0.000 1.536 131 N CA -0.397 52.655 53.050 0.004 0.000 0.642 131 N CB 0.849 39.354 38.487 0.029 0.000 2.002 131 N HN 0.255 nan 8.380 nan 0.000 0.620 132 E N 0.920 121.129 120.200 0.014 0.000 2.968 132 E HA 0.260 4.610 4.350 0.001 0.000 0.202 132 E C -0.327 176.284 176.600 0.019 0.000 0.979 132 E CA -0.247 56.160 56.400 0.012 0.000 1.192 132 E CB 0.977 30.686 29.700 0.015 0.000 1.059 132 E HN 0.383 nan 8.360 nan 0.000 0.470 133 I N 2.482 123.067 120.570 0.025 0.000 2.752 133 I HA -0.071 4.100 4.170 0.001 0.000 0.289 133 I C 1.555 177.691 176.117 0.030 0.000 1.197 133 I CA 1.129 62.450 61.300 0.034 0.000 1.432 133 I CB 0.269 38.301 38.000 0.053 0.000 1.359 133 I HN 0.103 nan 8.210 nan 0.000 0.571 134 T N 2.172 116.743 114.554 0.028 0.000 2.986 134 T HA 0.199 4.549 4.350 0.001 0.000 0.264 134 T C 0.300 175.016 174.700 0.026 0.000 0.964 134 T CA -0.403 61.712 62.100 0.025 0.000 0.895 134 T CB 0.349 69.227 68.868 0.017 0.000 1.163 134 T HN 0.667 nan 8.240 nan 0.000 0.517 135 K N 0.695 121.110 120.400 0.025 0.000 2.501 135 K HA 0.726 5.046 4.320 0.001 0.000 0.252 135 K C -1.911 174.700 176.600 0.017 0.000 0.934 135 K CA -1.022 55.276 56.287 0.017 0.000 0.797 135 K CB 2.784 35.287 32.500 0.004 0.000 1.270 135 K HN -0.063 nan 8.250 nan 0.000 0.431 136 V N 3.010 122.930 119.914 0.010 0.000 2.409 136 V HA 0.372 4.493 4.120 0.001 0.000 0.290 136 V C -0.569 175.487 176.094 -0.063 0.000 1.017 136 V CA -0.822 61.476 62.300 -0.004 0.000 0.841 136 V CB 1.184 33.036 31.823 0.049 0.000 1.003 136 V HN 0.693 nan 8.190 nan 0.000 0.426 137 R N 2.815 123.256 120.500 -0.097 0.000 2.404 137 R HA 0.382 4.722 4.340 0.001 0.000 0.291 137 R C 1.150 177.372 176.300 -0.129 0.000 1.025 137 R CA -0.661 55.377 56.100 -0.103 0.000 0.991 137 R CB 1.616 31.859 30.300 -0.094 0.000 1.053 137 R HN 0.626 nan 8.270 nan 0.000 0.479 138 K N 1.531 121.882 120.400 -0.081 0.000 2.209 138 K HA -0.141 4.179 4.320 0.001 0.000 0.204 138 K C 1.428 178.006 176.600 -0.037 0.000 1.048 138 K CA 1.759 58.027 56.287 -0.033 0.000 0.940 138 K CB 0.101 32.587 32.500 -0.022 0.000 0.729 138 K HN 0.676 nan 8.250 nan 0.000 0.451 139 S N 0.503 116.160 115.700 -0.071 0.000 2.419 139 S HA -0.142 4.328 4.470 0.001 0.000 0.235 139 S C 2.052 176.581 174.600 -0.119 0.000 1.019 139 S CA 1.266 59.425 58.200 -0.068 0.000 0.982 139 S CB -0.862 62.302 63.200 -0.060 0.000 0.789 139 S HN 0.303 nan 8.310 nan 0.000 0.490 140 V N -2.200 117.558 119.914 -0.259 0.000 2.667 140 V HA 0.138 4.258 4.120 0.001 0.000 0.252 140 V C 1.789 177.615 176.094 -0.447 0.000 1.065 140 V CA 1.034 63.080 62.300 -0.424 0.000 1.083 140 V CB -1.242 30.159 31.823 -0.704 0.000 0.692 140 V HN 0.393 nan 8.190 nan 0.000 0.468 141 F N 0.384 120.332 119.950 -0.004 0.000 2.749 141 F HA 0.409 4.936 4.527 0.000 0.000 0.300 141 F C 1.063 176.875 175.800 0.020 0.000 1.103 141 F CA -1.106 56.906 58.000 0.021 0.000 1.342 141 F CB -0.670 38.350 39.000 0.033 0.000 1.098 141 F HN 0.121 nan 8.300 nan 0.000 0.586 142 N N 1.302 120.077 118.700 0.125 0.000 2.414 142 N HA 0.183 4.923 4.740 0.001 0.000 0.268 142 N C 1.392 176.948 175.510 0.077 0.000 1.286 142 N CA 1.426 54.528 53.050 0.086 0.000 0.896 142 N CB 0.703 39.215 38.487 0.041 0.000 1.093 142 N HN 0.484 nan 8.380 nan 0.000 0.480 143 G N 1.803 110.650 108.800 0.078 0.000 2.258 143 G HA2 -0.259 3.702 3.960 0.001 0.000 0.233 143 G HA3 -0.259 3.702 3.960 0.001 0.000 0.233 143 G C 0.293 175.238 174.900 0.074 0.000 1.006 143 G CA -0.390 44.748 45.100 0.064 0.000 0.620 143 G HN 0.516 nan 8.290 nan 0.000 0.511 144 L N 2.110 123.398 121.223 0.108 0.000 2.388 144 L HA 0.217 4.557 4.340 0.001 0.000 0.252 144 L C 0.991 177.913 176.870 0.087 0.000 1.357 144 L CA -0.315 54.592 54.840 0.113 0.000 1.214 144 L CB -0.255 41.916 42.059 0.186 0.000 1.392 144 L HN 0.147 nan 8.230 nan 0.000 0.432 145 N N 0.721 119.457 118.700 0.060 0.000 2.383 145 N HA -0.037 4.703 4.740 0.001 0.000 0.192 145 N C 1.142 176.672 175.510 0.033 0.000 1.141 145 N CA 0.384 53.460 53.050 0.044 0.000 0.851 145 N CB 0.582 39.090 38.487 0.035 0.000 0.976 145 N HN 0.567 nan 8.380 nan 0.000 0.465 146 Q N -0.359 119.463 119.800 0.036 0.000 2.280 146 Q HA 0.184 4.525 4.340 0.001 0.000 0.228 146 Q C 0.299 176.314 176.000 0.025 0.000 0.857 146 Q CA -0.191 55.627 55.803 0.024 0.000 0.939 146 Q CB 0.227 28.977 28.738 0.019 0.000 1.114 146 Q HN 0.233 nan 8.270 nan 0.000 0.514 147 M N 2.409 122.033 119.600 0.040 0.000 2.390 147 M HA -0.012 4.468 4.480 0.001 0.000 0.353 147 M C 0.892 177.207 176.300 0.024 0.000 1.623 147 M CA 0.370 55.695 55.300 0.042 0.000 1.065 147 M CB 0.150 32.790 32.600 0.067 0.000 2.025 147 M HN 0.235 nan 8.290 nan 0.000 0.461 148 I N 2.173 122.755 120.570 0.019 0.000 4.139 148 I HA 0.341 4.512 4.170 0.001 0.000 0.320 148 I C -0.561 175.575 176.117 0.030 0.000 1.290 148 I CA -0.239 61.071 61.300 0.016 0.000 1.253 148 I CB 0.439 38.442 38.000 0.005 0.000 1.122 148 I HN 0.322 nan 8.210 nan 0.000 0.421 149 V N 2.552 122.480 119.914 0.024 0.000 2.623 149 V HA 0.495 4.616 4.120 0.001 0.000 0.304 149 V C -0.598 175.533 176.094 0.061 0.000 1.054 149 V CA -0.603 61.718 62.300 0.035 0.000 0.882 149 V CB 2.322 34.075 31.823 -0.115 0.000 1.002 149 V HN 0.043 nan 8.190 nan 0.000 0.424 150 V N 3.649 123.634 119.914 0.119 0.000 2.531 150 V HA 0.609 4.730 4.120 0.001 0.000 0.301 150 V C -0.684 175.488 176.094 0.130 0.000 1.034 150 V CA -0.579 61.769 62.300 0.080 0.000 0.865 150 V CB 2.045 33.844 31.823 -0.039 0.000 0.995 150 V HN 0.981 nan 8.190 nan 0.000 0.424 151 E N 4.700 124.974 120.200 0.122 0.000 2.185 151 E HA 0.580 4.930 4.350 0.001 0.000 0.261 151 E C -0.819 175.867 176.600 0.145 0.000 0.879 151 E CA -0.282 56.203 56.400 0.142 0.000 0.756 151 E CB 1.433 31.191 29.700 0.097 0.000 1.152 151 E HN 0.598 nan 8.360 nan 0.000 0.416 152 L N 3.883 125.189 121.223 0.138 0.000 3.289 152 L HA 0.500 4.841 4.340 0.001 0.000 0.291 152 L C 0.881 177.800 176.870 0.082 0.000 1.279 152 L CA -0.568 54.349 54.840 0.129 0.000 1.025 152 L CB 0.926 43.079 42.059 0.156 0.000 1.413 152 L HN 0.635 nan 8.230 nan 0.000 0.593 153 G N -0.727 108.151 108.800 0.131 0.000 2.636 153 G HA2 0.294 4.254 3.960 0.001 0.000 0.246 153 G HA3 0.294 4.254 3.960 0.001 0.000 0.246 153 G C 0.342 175.015 174.900 -0.378 0.000 1.216 153 G CA 0.075 45.186 45.100 0.018 0.000 0.854 153 G HN 0.222 nan 8.290 nan 0.000 0.572 154 T N 0.549 114.921 114.554 -0.303 0.000 3.429 154 T HA -0.182 4.168 4.350 0.001 0.000 0.417 154 T C -0.166 174.412 174.700 -0.203 0.000 0.767 154 T CA 1.028 62.943 62.100 -0.309 0.000 2.141 154 T CB -1.519 67.031 68.868 -0.531 0.000 1.699 154 T HN 0.708 nan 8.240 nan 0.000 0.685 155 N N 0.945 119.587 118.700 -0.096 0.000 2.329 155 N HA 0.319 5.059 4.740 0.001 0.000 0.282 155 N C -2.095 173.406 175.510 -0.016 0.000 1.198 155 N CA -1.622 51.402 53.050 -0.044 0.000 0.790 155 N CB 2.756 41.236 38.487 -0.013 0.000 1.579 155 N HN 0.026 nan 8.380 nan 0.000 0.475 156 P HA -0.041 nan 4.420 nan 0.000 0.234 156 P C 0.704 178.013 177.300 0.014 0.000 1.167 156 P CA 0.048 63.150 63.100 0.004 0.000 0.763 156 P CB 0.441 32.145 31.700 0.006 0.000 0.835 157 L N 0.740 121.976 121.223 0.022 0.000 2.742 157 L HA -0.131 4.209 4.340 0.001 0.000 0.297 157 L C 0.364 177.254 176.870 0.035 0.000 1.238 157 L CA 1.310 56.171 54.840 0.035 0.000 0.895 157 L CB -0.399 41.692 42.059 0.053 0.000 1.166 157 L HN -0.064 nan 8.230 nan 0.000 0.494 158 K N 2.980 123.401 120.400 0.035 0.000 2.281 158 K HA 0.363 4.683 4.320 0.001 0.000 0.242 158 K C 1.073 177.696 176.600 0.039 0.000 0.971 158 K CA -0.429 55.877 56.287 0.032 0.000 0.834 158 K CB 1.775 34.290 32.500 0.024 0.000 1.181 158 K HN 0.599 nan 8.250 nan 0.000 0.435 159 S N 0.269 115.992 115.700 0.037 0.000 2.402 159 S HA -0.181 4.290 4.470 0.001 0.000 0.233 159 S C 1.755 176.375 174.600 0.034 0.000 1.030 159 S CA 1.947 60.172 58.200 0.041 0.000 1.003 159 S CB -0.236 62.984 63.200 0.033 0.000 0.813 159 S HN 0.773 nan 8.310 nan 0.000 0.477 160 S N 1.072 116.788 115.700 0.026 0.000 2.481 160 S HA 0.069 4.540 4.470 0.001 0.000 0.231 160 S C 1.768 176.379 174.600 0.018 0.000 0.996 160 S CA 0.712 58.924 58.200 0.019 0.000 0.942 160 S CB -0.471 62.738 63.200 0.014 0.000 0.768 160 S HN 0.511 nan 8.310 nan 0.000 0.520 161 G N 0.883 109.697 108.800 0.024 0.000 2.880 161 G HA2 0.333 4.293 3.960 0.001 0.000 0.209 161 G HA3 0.333 4.293 3.960 0.001 0.000 0.209 161 G C 0.378 175.291 174.900 0.022 0.000 1.157 161 G CA -0.258 44.855 45.100 0.022 0.000 0.779 161 G HN 0.565 nan 8.290 nan 0.000 0.539 162 I N 1.566 122.154 120.570 0.029 0.000 2.328 162 I HA 0.223 4.394 4.170 0.001 0.000 0.287 162 I C -0.201 175.912 176.117 -0.008 0.000 1.012 162 I CA -0.647 60.665 61.300 0.020 0.000 1.195 162 I CB 1.403 39.451 38.000 0.080 0.000 1.350 162 I HN 0.040 nan 8.210 nan 0.000 0.464 163 E N 4.930 125.104 120.200 -0.044 0.000 2.418 163 E HA 0.053 4.404 4.350 0.001 0.000 0.261 163 E C -0.186 176.390 176.600 -0.041 0.000 1.070 163 E CA -0.191 56.184 56.400 -0.042 0.000 0.931 163 E CB 0.606 30.274 29.700 -0.054 0.000 0.954 163 E HN 0.451 nan 8.360 nan 0.000 0.439 164 N N 0.672 119.362 118.700 -0.017 0.000 2.513 164 N HA 0.026 4.766 4.740 0.001 0.000 0.268 164 N C 0.566 176.071 175.510 -0.009 0.000 1.180 164 N CA 0.854 53.903 53.050 -0.002 0.000 0.948 164 N CB 1.105 39.595 38.487 0.005 0.000 1.083 164 N HN 0.771 nan 8.380 nan 0.000 0.455 165 G N 1.408 110.214 108.800 0.010 0.000 2.249 165 G HA2 -0.324 3.636 3.960 0.001 0.000 0.273 165 G HA3 -0.324 3.636 3.960 0.001 0.000 0.273 165 G C 1.094 175.977 174.900 -0.028 0.000 1.036 165 G CA 0.614 45.724 45.100 0.016 0.000 0.824 165 G HN 0.772 nan 8.290 nan 0.000 0.504 166 A N -0.598 122.139 122.820 -0.138 0.000 1.902 166 A HA 0.277 4.598 4.320 0.001 0.000 0.217 166 A C 1.757 179.170 177.584 -0.284 0.000 1.181 166 A CA 1.901 53.764 52.037 -0.288 0.000 0.623 166 A CB -0.290 18.354 19.000 -0.594 0.000 0.818 166 A HN 0.821 nan 8.150 nan 0.000 0.443 167 F N -0.945 119.014 119.950 0.015 0.000 2.693 167 F HA 0.188 4.715 4.527 0.001 0.000 0.303 167 F C 2.001 177.761 175.800 -0.066 0.000 1.097 167 F CA 0.328 58.239 58.000 -0.148 0.000 1.330 167 F CB -0.037 38.810 39.000 -0.254 0.000 1.067 167 F HN 0.175 nan 8.300 nan 0.000 0.565 168 Q N 1.302 121.164 119.800 0.103 0.000 2.135 168 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 168 Q C 2.458 178.499 176.000 0.068 0.000 0.981 168 Q CA 1.879 57.726 55.803 0.074 0.000 0.856 168 Q CB -0.699 28.069 28.738 0.049 0.000 0.902 168 Q HN 0.411 nan 8.270 nan 0.000 0.425 169 G N -0.673 108.179 108.800 0.087 0.000 2.559 169 G HA2 -0.100 3.860 3.960 0.001 0.000 0.216 169 G HA3 -0.100 3.860 3.960 0.001 0.000 0.216 169 G C 0.290 175.243 174.900 0.088 0.000 1.126 169 G CA 0.074 45.229 45.100 0.091 0.000 0.778 169 G HN 0.281 nan 8.290 nan 0.000 0.543 170 M N 0.964 120.610 119.600 0.077 0.000 2.923 170 M HA 0.257 4.737 4.480 0.001 0.000 0.311 170 M C 0.765 177.085 176.300 0.033 0.000 1.376 170 M CA -0.387 54.946 55.300 0.054 0.000 1.468 170 M CB 1.245 33.857 32.600 0.020 0.000 1.151 170 M HN -0.163 nan 8.290 nan 0.000 0.517 171 K N 0.959 121.380 120.400 0.034 0.000 2.360 171 K HA -0.121 4.200 4.320 0.001 0.000 0.201 171 K C 1.449 178.057 176.600 0.013 0.000 1.046 171 K CA 1.207 57.507 56.287 0.022 0.000 0.940 171 K CB -0.064 32.449 32.500 0.022 0.000 0.748 171 K HN 0.387 nan 8.250 nan 0.000 0.465 172 K N -0.153 120.255 120.400 0.014 0.000 2.438 172 K HA 0.137 4.457 4.320 0.001 0.000 0.206 172 K C -0.480 176.122 176.600 0.003 0.000 1.081 172 K CA -0.275 56.016 56.287 0.007 0.000 1.053 172 K CB 0.418 32.924 32.500 0.010 0.000 0.908 172 K HN -0.054 nan 8.250 nan 0.000 0.556 173 L N 1.404 122.627 121.223 -0.001 0.000 2.628 173 L HA -0.050 4.290 4.340 0.001 0.000 0.274 173 L C 0.839 177.702 176.870 -0.012 0.000 1.209 173 L CA 0.742 55.574 54.840 -0.012 0.000 0.930 173 L CB 1.200 43.234 42.059 -0.042 0.000 1.183 173 L HN 0.022 nan 8.230 nan 0.000 0.492 174 S N 4.107 119.815 115.700 0.014 0.000 2.514 174 S HA 0.143 4.614 4.470 0.001 0.000 0.223 174 S C -0.145 174.493 174.600 0.064 0.000 1.046 174 S CA -0.144 58.071 58.200 0.026 0.000 0.914 174 S CB 0.067 63.290 63.200 0.038 0.000 0.807 174 S HN 0.658 nan 8.310 nan 0.000 0.497 175 Y N 0.685 120.940 120.300 -0.076 0.000 2.442 175 Y HA 0.703 5.254 4.550 0.001 0.000 0.344 175 Y C -1.261 174.571 175.900 -0.114 0.000 0.976 175 Y CA -1.171 56.885 58.100 -0.074 0.000 1.040 175 Y CB 1.460 39.906 38.460 -0.023 0.000 1.228 175 Y HN 0.172 nan 8.280 nan 0.000 0.451 176 I N 6.810 127.157 120.570 -0.372 0.000 2.644 176 I HA 0.510 4.681 4.170 0.001 0.000 0.291 176 I C -1.850 173.996 176.117 -0.451 0.000 1.180 176 I CA -0.722 60.386 61.300 -0.321 0.000 1.040 176 I CB 1.489 39.212 38.000 -0.462 0.000 1.255 176 I HN 0.818 nan 8.210 nan 0.000 0.422 177 R N 8.044 128.424 120.500 -0.200 0.000 2.532 177 R HA 0.683 5.023 4.340 0.001 0.000 0.297 177 R C -2.033 174.257 176.300 -0.017 0.000 0.984 177 R CA -0.520 55.523 56.100 -0.094 0.000 0.884 177 R CB 1.467 31.801 30.300 0.058 0.000 1.182 177 R HN 0.654 nan 8.270 nan 0.000 0.442 178 I N 4.366 124.923 120.570 -0.023 0.000 2.466 178 I HA 0.465 4.636 4.170 0.001 0.000 0.279 178 I C -0.600 175.539 176.117 0.037 0.000 1.033 178 I CA -0.560 60.750 61.300 0.016 0.000 1.123 178 I CB 1.802 39.802 38.000 -0.000 0.000 1.237 178 I HN 0.701 nan 8.210 nan 0.000 0.460 179 A N 3.590 126.449 122.820 0.064 0.000 2.380 179 A HA 0.715 5.035 4.320 0.001 0.000 0.315 179 A C -0.443 177.169 177.584 0.047 0.000 1.101 179 A CA -0.463 51.615 52.037 0.068 0.000 0.771 179 A CB 0.857 19.912 19.000 0.091 0.000 1.287 179 A HN 0.726 nan 8.150 nan 0.000 0.436 180 D N 0.546 120.969 120.400 0.038 0.000 2.697 180 D HA -0.131 4.510 4.640 0.001 0.000 0.238 180 D C 0.460 176.758 176.300 -0.004 0.000 1.152 180 D CA 1.893 55.901 54.000 0.013 0.000 0.666 180 D CB -1.632 39.171 40.800 0.005 0.000 1.037 180 D HN 1.053 nan 8.370 nan 0.000 0.423 181 T N -3.790 110.772 114.554 0.012 0.000 2.724 181 T HA 0.505 4.856 4.350 0.001 0.000 0.274 181 T C 0.728 175.439 174.700 0.020 0.000 0.984 181 T CA -0.826 61.280 62.100 0.010 0.000 1.024 181 T CB 1.396 70.277 68.868 0.021 0.000 1.320 181 T HN -0.152 nan 8.240 nan 0.000 0.555 182 N N 0.638 119.351 118.700 0.021 0.000 2.268 182 N HA 0.237 4.978 4.740 0.001 0.000 0.204 182 N C 0.529 176.055 175.510 0.027 0.000 1.124 182 N CA -0.270 52.794 53.050 0.023 0.000 0.838 182 N CB -0.470 38.029 38.487 0.019 0.000 0.994 182 N HN 0.746 nan 8.380 nan 0.000 0.489 183 I N -0.997 119.593 120.570 0.033 0.000 2.692 183 I HA 0.089 4.259 4.170 0.001 0.000 0.284 183 I C 1.136 177.271 176.117 0.030 0.000 1.159 183 I CA 0.120 61.441 61.300 0.035 0.000 1.423 183 I CB 0.790 38.817 38.000 0.044 0.000 1.380 183 I HN -0.113 nan 8.210 nan 0.000 0.580 184 T N -0.000 114.570 114.554 0.026 0.000 3.003 184 T HA 0.210 4.560 4.350 0.001 0.000 0.261 184 T C 0.598 175.309 174.700 0.018 0.000 1.003 184 T CA 0.381 62.493 62.100 0.021 0.000 0.917 184 T CB -0.239 68.639 68.868 0.018 0.000 1.084 184 T HN 0.914 nan 8.240 nan 0.000 0.522 185 T N -0.177 114.389 114.554 0.020 0.000 2.896 185 T HA 0.709 5.060 4.350 0.001 0.000 0.297 185 T C -0.553 174.158 174.700 0.019 0.000 1.108 185 T CA -1.025 61.085 62.100 0.016 0.000 1.004 185 T CB 1.357 70.234 68.868 0.016 0.000 1.159 185 T HN 0.222 nan 8.240 nan 0.000 0.499 186 I N 2.775 123.350 120.570 0.010 0.000 2.533 186 I HA 0.244 4.414 4.170 0.001 0.000 0.284 186 I C -1.975 174.156 176.117 0.024 0.000 1.109 186 I CA -1.967 59.336 61.300 0.005 0.000 1.412 186 I CB 0.517 38.510 38.000 -0.013 0.000 1.396 186 I HN 0.479 nan 8.210 nan 0.000 0.543 187 P HA -0.056 nan 4.420 nan 0.000 0.267 187 P C -0.751 176.591 177.300 0.069 0.000 1.195 187 P CA 0.078 63.233 63.100 0.091 0.000 0.773 187 P CB 0.394 32.204 31.700 0.183 0.000 0.837 188 Q N 0.827 120.669 119.800 0.070 0.000 2.235 188 Q HA 0.441 4.782 4.340 0.001 0.000 0.256 188 Q C 0.811 176.847 176.000 0.061 0.000 0.951 188 Q CA -0.023 55.810 55.803 0.049 0.000 0.890 188 Q CB 1.566 30.323 28.738 0.032 0.000 1.279 188 Q HN 0.813 nan 8.270 nan 0.000 0.444 189 G N 1.949 110.775 108.800 0.044 0.000 2.298 189 G HA2 -0.239 3.722 3.960 0.001 0.000 0.287 189 G HA3 -0.239 3.722 3.960 0.001 0.000 0.287 189 G C -0.222 174.721 174.900 0.071 0.000 1.075 189 G CA -0.055 45.072 45.100 0.046 0.000 0.960 189 G HN 0.415 nan 8.290 nan 0.000 0.502 190 L N 1.291 122.549 121.223 0.058 0.000 2.397 190 L HA 0.355 4.695 4.340 0.001 0.000 0.271 190 L C -1.044 175.842 176.870 0.026 0.000 1.148 190 L CA -1.976 52.896 54.840 0.054 0.000 0.825 190 L CB 0.717 42.772 42.059 -0.006 0.000 1.117 190 L HN 0.084 nan 8.230 nan 0.000 0.456 191 P HA 0.022 nan 4.420 nan 0.000 0.264 191 P C -2.198 175.095 177.300 -0.011 0.000 1.193 191 P CA -1.171 61.936 63.100 0.011 0.000 0.763 191 P CB 0.307 32.014 31.700 0.011 0.000 0.810 192 P HA -0.103 nan 4.420 nan 0.000 0.234 192 P C 1.125 178.413 177.300 -0.018 0.000 1.167 192 P CA 0.893 63.985 63.100 -0.013 0.000 0.763 192 P CB -0.142 31.554 31.700 -0.006 0.000 0.835 193 S N -1.032 114.657 115.700 -0.018 0.000 2.527 193 S HA 0.034 4.504 4.470 0.001 0.000 0.222 193 S C 1.081 175.663 174.600 -0.030 0.000 0.985 193 S CA -0.256 57.931 58.200 -0.020 0.000 0.921 193 S CB -1.068 62.124 63.200 -0.013 0.000 0.772 193 S HN 0.078 nan 8.310 nan 0.000 0.529 194 L N 3.100 124.297 121.223 -0.044 0.000 2.601 194 L HA 0.010 4.351 4.340 0.001 0.000 0.277 194 L C 1.836 178.667 176.870 -0.066 0.000 1.219 194 L CA 0.586 55.386 54.840 -0.067 0.000 0.915 194 L CB 0.607 42.604 42.059 -0.103 0.000 1.160 194 L HN 0.512 nan 8.230 nan 0.000 0.494 195 T N -0.939 113.580 114.554 -0.058 0.000 3.000 195 T HA 0.169 4.520 4.350 0.001 0.000 0.248 195 T C 0.470 175.112 174.700 -0.096 0.000 1.034 195 T CA -0.171 61.898 62.100 -0.052 0.000 1.060 195 T CB 0.342 69.201 68.868 -0.015 0.000 0.983 195 T HN 0.562 nan 8.240 nan 0.000 0.482 196 E N 0.824 120.936 120.200 -0.147 0.000 2.246 196 E HA 0.574 4.924 4.350 0.001 0.000 0.266 196 E C -2.038 174.245 176.600 -0.529 0.000 0.880 196 E CA -0.908 55.297 56.400 -0.327 0.000 0.762 196 E CB 2.623 32.198 29.700 -0.208 0.000 1.180 196 E HN 0.101 nan 8.360 nan 0.000 0.416 197 L N 3.706 124.550 121.223 -0.631 0.000 2.342 197 L HA 0.326 4.666 4.340 0.001 0.000 0.276 197 L C -1.519 174.950 176.870 -0.668 0.000 0.997 197 L CA -0.509 54.003 54.840 -0.546 0.000 0.838 197 L CB 0.730 42.594 42.059 -0.325 0.000 1.224 197 L HN 0.535 nan 8.230 nan 0.000 0.416 198 H N 7.504 126.374 119.070 -0.334 0.000 2.595 198 H HA 0.458 5.014 4.556 0.001 0.000 0.313 198 H C -0.698 174.541 175.328 -0.149 0.000 1.023 198 H CA -0.584 55.324 56.048 -0.233 0.000 1.218 198 H CB 2.089 31.691 29.762 -0.267 0.000 1.403 198 H HN 0.419 nan 8.280 nan 0.000 0.477 199 L N 4.202 125.431 121.223 0.010 0.000 3.186 199 L HA 0.081 4.421 4.340 0.001 0.000 0.292 199 L C 0.425 177.332 176.870 0.060 0.000 1.303 199 L CA -0.517 54.332 54.840 0.015 0.000 0.940 199 L CB -0.296 41.754 42.059 -0.015 0.000 1.358 199 L HN 0.600 nan 8.230 nan 0.000 0.581 200 D N -0.687 119.771 120.400 0.097 0.000 2.345 200 D HA 0.286 4.927 4.640 0.001 0.000 0.247 200 D C 1.015 177.388 176.300 0.122 0.000 1.108 200 D CA 0.380 54.463 54.000 0.139 0.000 0.894 200 D CB 1.720 42.621 40.800 0.168 0.000 1.203 200 D HN 0.277 nan 8.370 nan 0.000 0.430 201 G N 2.087 110.988 108.800 0.168 0.000 2.176 201 G HA2 -0.243 3.717 3.960 0.001 0.000 0.252 201 G HA3 -0.243 3.717 3.960 0.001 0.000 0.252 201 G C 0.147 175.096 174.900 0.081 0.000 1.024 201 G CA 0.060 45.233 45.100 0.120 0.000 0.755 201 G HN 0.650 nan 8.290 nan 0.000 0.507 202 N N -0.345 118.403 118.700 0.080 0.000 2.948 202 N HA 0.493 5.234 4.740 0.001 0.000 0.323 202 N C 0.753 176.296 175.510 0.055 0.000 1.374 202 N CA -0.335 52.748 53.050 0.055 0.000 0.765 202 N CB 0.266 38.780 38.487 0.045 0.000 1.152 202 N HN 0.213 nan 8.380 nan 0.000 0.528 203 K N 0.473 120.898 120.400 0.042 0.000 2.972 203 K HA 0.445 4.766 4.320 0.001 0.000 0.209 203 K C -0.542 176.075 176.600 0.028 0.000 1.128 203 K CA -0.119 56.190 56.287 0.036 0.000 1.024 203 K CB 0.281 32.800 32.500 0.031 0.000 0.754 203 K HN 0.343 nan 8.250 nan 0.000 0.454 204 I N 1.629 122.216 120.570 0.027 0.000 2.556 204 I HA -0.064 4.106 4.170 0.001 0.000 0.284 204 I C 1.535 177.659 176.117 0.011 0.000 1.114 204 I CA 0.431 61.741 61.300 0.018 0.000 1.418 204 I CB 1.136 39.145 38.000 0.015 0.000 1.394 204 I HN 0.289 nan 8.210 nan 0.000 0.552 205 T N 1.808 116.366 114.554 0.006 0.000 2.990 205 T HA 0.158 4.508 4.350 0.001 0.000 0.249 205 T C 0.327 175.023 174.700 -0.007 0.000 1.039 205 T CA -0.153 61.947 62.100 0.000 0.000 1.036 205 T CB 0.172 69.041 68.868 0.002 0.000 0.994 205 T HN 0.689 nan 8.240 nan 0.000 0.489 206 K N 0.309 120.705 120.400 -0.007 0.000 2.532 206 K HA 0.656 4.976 4.320 0.001 0.000 0.265 206 K C -1.996 174.595 176.600 -0.014 0.000 0.948 206 K CA -1.022 55.257 56.287 -0.013 0.000 0.842 206 K CB 2.293 34.786 32.500 -0.012 0.000 1.392 206 K HN -0.102 nan 8.250 nan 0.000 0.436 207 V N 3.251 123.153 119.914 -0.020 0.000 2.311 207 V HA 0.153 4.274 4.120 0.001 0.000 0.275 207 V C -0.559 175.522 176.094 -0.021 0.000 1.022 207 V CA -0.585 61.702 62.300 -0.022 0.000 0.830 207 V CB 0.783 32.589 31.823 -0.029 0.000 1.012 207 V HN 0.901 nan 8.190 nan 0.000 0.452 208 D N 4.294 124.685 120.400 -0.016 0.000 2.193 208 D HA 0.393 5.033 4.640 0.001 0.000 0.249 208 D C 0.953 177.244 176.300 -0.015 0.000 1.034 208 D CA -0.260 53.731 54.000 -0.014 0.000 0.902 208 D CB 2.613 43.407 40.800 -0.010 0.000 1.182 208 D HN 0.363 nan 8.370 nan 0.000 0.436 209 A N 2.234 125.045 122.820 -0.015 0.000 1.933 209 A HA -0.018 4.302 4.320 0.001 0.000 0.218 209 A C 2.187 179.763 177.584 -0.012 0.000 1.175 209 A CA 1.977 54.006 52.037 -0.014 0.000 0.628 209 A CB -0.909 18.083 19.000 -0.013 0.000 0.814 209 A HN 0.746 nan 8.150 nan 0.000 0.444 210 A N 0.602 123.416 122.820 -0.009 0.000 1.917 210 A HA -0.185 4.135 4.320 0.001 0.000 0.219 210 A C 2.533 180.113 177.584 -0.005 0.000 1.182 210 A CA 2.663 54.696 52.037 -0.006 0.000 0.633 210 A CB -1.096 17.901 19.000 -0.003 0.000 0.819 210 A HN 1.036 nan 8.150 nan 0.000 0.448 211 S N 0.043 115.739 115.700 -0.006 0.000 2.368 211 S HA -0.059 4.411 4.470 0.001 0.000 0.225 211 S C 1.666 176.258 174.600 -0.013 0.000 1.030 211 S CA 1.492 59.689 58.200 -0.005 0.000 0.999 211 S CB -0.678 62.518 63.200 -0.006 0.000 0.844 211 S HN 0.453 nan 8.310 nan 0.000 0.459 212 L N 0.921 122.133 121.223 -0.019 0.000 2.599 212 L HA 0.224 4.564 4.340 0.001 0.000 0.230 212 L C 1.250 178.107 176.870 -0.021 0.000 1.141 212 L CA 0.108 54.932 54.840 -0.026 0.000 0.877 212 L CB -0.403 41.639 42.059 -0.029 0.000 1.009 212 L HN 0.285 nan 8.230 nan 0.000 0.447 213 K N 0.862 121.253 120.400 -0.015 0.000 2.484 213 K HA 0.139 4.459 4.320 0.001 0.000 0.280 213 K C 1.175 177.767 176.600 -0.012 0.000 1.013 213 K CA 0.963 57.242 56.287 -0.013 0.000 1.029 213 K CB 0.401 32.895 32.500 -0.009 0.000 0.902 213 K HN 0.205 nan 8.250 nan 0.000 0.481 214 G N 3.350 112.142 108.800 -0.014 0.000 2.268 214 G HA2 -0.262 3.699 3.960 0.001 0.000 0.240 214 G HA3 -0.262 3.699 3.960 0.001 0.000 0.240 214 G C 0.277 175.169 174.900 -0.013 0.000 1.010 214 G CA 0.145 45.239 45.100 -0.011 0.000 0.618 214 G HN 0.584 nan 8.290 nan 0.000 0.516 215 L N 1.823 123.035 121.223 -0.019 0.000 2.436 215 L HA 0.218 4.558 4.340 0.001 0.000 0.244 215 L C 1.504 178.367 176.870 -0.013 0.000 1.396 215 L CA 0.017 54.843 54.840 -0.023 0.000 1.217 215 L CB -0.734 41.303 42.059 -0.037 0.000 1.420 215 L HN 0.311 nan 8.230 nan 0.000 0.434 216 N N 0.186 118.888 118.700 0.004 0.000 2.459 216 N HA -0.079 4.662 4.740 0.001 0.000 0.181 216 N C 1.200 176.773 175.510 0.105 0.000 1.046 216 N CA 0.296 53.377 53.050 0.051 0.000 0.904 216 N CB 0.188 38.709 38.487 0.055 0.000 0.964 216 N HN 0.505 nan 8.380 nan 0.000 0.444 217 N N 0.614 119.327 118.700 0.022 0.000 2.299 217 N HA 0.024 4.764 4.740 0.001 0.000 0.187 217 N C -0.142 175.357 175.510 -0.018 0.000 1.099 217 N CA -0.079 52.963 53.050 -0.013 0.000 0.867 217 N CB 0.338 38.805 38.487 -0.034 0.000 0.974 217 N HN 0.136 nan 8.380 nan 0.000 0.477 218 L N 1.444 122.657 121.223 -0.018 0.000 2.534 218 L HA 0.060 4.400 4.340 0.001 0.000 0.271 218 L C 1.063 177.921 176.870 -0.019 0.000 1.178 218 L CA 0.140 54.955 54.840 -0.042 0.000 0.907 218 L CB 0.661 42.683 42.059 -0.061 0.000 1.164 218 L HN 0.051 nan 8.230 nan 0.000 0.482 219 A N 5.065 127.866 122.820 -0.032 0.000 2.192 219 A HA 0.292 4.612 4.320 0.001 0.000 0.208 219 A C 0.528 178.093 177.584 -0.031 0.000 1.220 219 A CA 0.135 52.171 52.037 -0.002 0.000 0.900 219 A CB 0.205 19.212 19.000 0.011 0.000 0.937 219 A HN 0.616 nan 8.150 nan 0.000 0.487 220 K N -0.123 120.219 120.400 -0.096 0.000 2.471 220 K HA 0.578 4.899 4.320 0.001 0.000 0.252 220 K C -2.023 174.423 176.600 -0.257 0.000 0.938 220 K CA -0.537 55.658 56.287 -0.154 0.000 0.796 220 K CB 2.442 34.857 32.500 -0.142 0.000 1.161 220 K HN 0.123 nan 8.250 nan 0.000 0.425 221 L N 1.671 122.766 121.223 -0.213 0.000 2.372 221 L HA 0.527 4.868 4.340 0.001 0.000 0.273 221 L C -0.612 176.161 176.870 -0.162 0.000 0.989 221 L CA 0.014 54.728 54.840 -0.211 0.000 0.841 221 L CB 1.629 43.610 42.059 -0.129 0.000 1.225 221 L HN 0.719 nan 8.230 nan 0.000 0.414 222 G N 5.369 114.068 108.800 -0.168 0.000 2.415 222 G HA2 0.536 4.496 3.960 0.001 0.000 0.317 222 G HA3 0.536 4.496 3.960 0.001 0.000 0.317 222 G C -0.103 174.819 174.900 0.038 0.000 1.152 222 G CA -0.304 44.804 45.100 0.013 0.000 0.956 222 G HN 0.669 nan 8.290 nan 0.000 0.458 223 L N 2.470 123.729 121.223 0.059 0.000 3.135 223 L HA 0.180 4.520 4.340 0.001 0.000 0.279 223 L C 1.512 178.422 176.870 0.067 0.000 1.200 223 L CA -0.258 54.609 54.840 0.045 0.000 1.016 223 L CB 0.415 42.477 42.059 0.006 0.000 1.391 223 L HN 0.600 nan 8.230 nan 0.000 0.588 224 S N -0.382 115.387 115.700 0.115 0.000 2.576 224 S HA 0.147 4.617 4.470 0.001 0.000 0.272 224 S C 0.365 175.080 174.600 0.192 0.000 1.352 224 S CA -0.217 58.031 58.200 0.080 0.000 1.021 224 S CB 0.053 63.339 63.200 0.142 0.000 0.887 224 S HN 0.228 nan 8.310 nan 0.000 0.542 225 F N 0.344 120.307 119.950 0.023 0.000 2.983 225 F HA -0.167 4.360 4.527 0.000 0.000 0.288 225 F C 0.505 176.317 175.800 0.020 0.000 0.980 225 F CA 0.715 58.730 58.000 0.025 0.000 0.965 225 F CB -2.073 36.951 39.000 0.040 0.000 0.967 225 F HN 0.704 nan 8.300 nan 0.000 0.800 226 N N -1.099 117.668 118.700 0.110 0.000 3.455 226 N HA 0.498 5.238 4.740 0.001 0.000 0.358 226 N C 0.040 175.575 175.510 0.042 0.000 1.580 226 N CA -0.383 52.714 53.050 0.077 0.000 0.692 226 N CB 1.529 40.046 38.487 0.049 0.000 1.978 226 N HN -0.098 nan 8.380 nan 0.000 0.651 227 S N 0.500 116.215 115.700 0.025 0.000 2.592 227 S HA 0.446 4.917 4.470 0.001 0.000 0.243 227 S C 0.016 174.614 174.600 -0.003 0.000 1.160 227 S CA -0.356 57.851 58.200 0.011 0.000 1.145 227 S CB -0.299 62.911 63.200 0.017 0.000 0.909 227 S HN 0.275 nan 8.310 nan 0.000 0.487 228 I N 2.466 123.028 120.570 -0.013 0.000 2.416 228 I HA 0.154 4.324 4.170 0.001 0.000 0.288 228 I C 1.268 177.366 176.117 -0.030 0.000 1.051 228 I CA -0.128 61.159 61.300 -0.021 0.000 1.375 228 I CB 1.229 39.212 38.000 -0.027 0.000 1.407 228 I HN 0.345 nan 8.210 nan 0.000 0.516 229 S N 3.808 119.492 115.700 -0.027 0.000 2.575 229 S HA 0.458 4.929 4.470 0.001 0.000 0.230 229 S C 0.470 175.050 174.600 -0.034 0.000 1.062 229 S CA -0.106 58.075 58.200 -0.030 0.000 0.913 229 S CB 0.661 63.847 63.200 -0.023 0.000 0.837 229 S HN 0.662 nan 8.310 nan 0.000 0.487 230 A N 0.981 123.783 122.820 -0.031 0.000 2.414 230 A HA 0.769 5.090 4.320 0.001 0.000 0.306 230 A C -1.202 176.361 177.584 -0.035 0.000 1.054 230 A CA -0.645 51.372 52.037 -0.033 0.000 0.724 230 A CB 1.952 20.936 19.000 -0.028 0.000 1.267 230 A HN 0.381 nan 8.150 nan 0.000 0.418 231 V N 3.247 123.137 119.914 -0.040 0.000 2.349 231 V HA 0.247 4.367 4.120 0.001 0.000 0.284 231 V C -0.852 175.219 176.094 -0.038 0.000 1.014 231 V CA -0.854 61.421 62.300 -0.041 0.000 0.826 231 V CB 1.232 33.025 31.823 -0.051 0.000 1.009 231 V HN 0.915 nan 8.190 nan 0.000 0.431 232 D N 3.391 123.773 120.400 -0.030 0.000 2.472 232 D HA 0.030 4.671 4.640 0.001 0.000 0.237 232 D C 0.413 176.697 176.300 -0.027 0.000 1.141 232 D CA 0.361 54.345 54.000 -0.027 0.000 0.875 232 D CB 0.547 41.334 40.800 -0.021 0.000 1.192 232 D HN 0.399 nan 8.370 nan 0.000 0.450 233 N N 0.621 119.305 118.700 -0.026 0.000 2.492 233 N HA 0.228 4.969 4.740 0.001 0.000 0.262 233 N C 1.399 176.898 175.510 -0.018 0.000 1.202 233 N CA 0.761 53.796 53.050 -0.024 0.000 0.926 233 N CB 1.240 39.713 38.487 -0.024 0.000 1.078 233 N HN 0.657 nan 8.380 nan 0.000 0.454 234 G N 0.630 109.423 108.800 -0.013 0.000 2.175 234 G HA2 -0.316 3.644 3.960 0.001 0.000 0.244 234 G HA3 -0.316 3.644 3.960 0.001 0.000 0.244 234 G C 1.192 176.087 174.900 -0.007 0.000 0.982 234 G CA 0.502 45.597 45.100 -0.008 0.000 0.641 234 G HN 0.512 nan 8.290 nan 0.000 0.527 235 S N 0.036 115.729 115.700 -0.012 0.000 2.344 235 S HA -0.021 4.449 4.470 0.001 0.000 0.217 235 S C 2.260 176.856 174.600 -0.007 0.000 1.033 235 S CA 1.588 59.778 58.200 -0.016 0.000 1.017 235 S CB -0.252 62.933 63.200 -0.025 0.000 0.941 235 S HN 0.293 nan 8.310 nan 0.000 0.430 236 L N 1.653 122.875 121.223 -0.002 0.000 2.191 236 L HA 0.015 4.356 4.340 0.001 0.000 0.212 236 L C 2.469 179.406 176.870 0.112 0.000 1.103 236 L CA 1.303 56.157 54.840 0.024 0.000 0.769 236 L CB -1.352 40.701 42.059 -0.011 0.000 0.908 236 L HN 0.322 nan 8.230 nan 0.000 0.438 237 A N -0.851 122.011 122.820 0.070 0.000 2.121 237 A HA -0.140 4.180 4.320 0.001 0.000 0.218 237 A C 1.998 179.578 177.584 -0.006 0.000 1.154 237 A CA 1.230 53.291 52.037 0.040 0.000 0.679 237 A CB -0.473 18.533 19.000 0.010 0.000 0.795 237 A HN 0.479 nan 8.150 nan 0.000 0.458 238 N N -0.066 118.632 118.700 -0.002 0.000 2.463 238 N HA -0.040 4.701 4.740 0.001 0.000 0.181 238 N C 0.282 175.777 175.510 -0.026 0.000 1.078 238 N CA 1.362 54.400 53.050 -0.021 0.000 0.902 238 N CB 0.112 38.589 38.487 -0.017 0.000 0.970 238 N HN 0.583 nan 8.380 nan 0.000 0.451 239 T N -1.192 113.362 114.554 -0.001 0.000 3.444 239 T HA 0.258 4.609 4.350 0.001 0.000 0.265 239 T C -1.893 172.837 174.700 0.050 0.000 1.537 239 T CA -1.594 60.509 62.100 0.005 0.000 1.530 239 T CB 1.587 70.460 68.868 0.008 0.000 0.958 239 T HN -0.088 nan 8.240 nan 0.000 0.684 240 P HA -0.189 nan 4.420 nan 0.000 0.217 240 P C 0.545 177.442 177.300 -0.671 0.000 1.148 240 P CA 1.443 64.268 63.100 -0.459 0.000 0.834 240 P CB -0.120 31.208 31.700 -0.620 0.000 0.783 241 H N -1.737 117.191 119.070 -0.237 0.000 2.520 241 H HA 0.247 4.804 4.556 0.001 0.000 0.284 241 H C 0.631 175.953 175.328 -0.011 0.000 1.037 241 H CA -0.918 54.877 56.048 -0.421 0.000 1.168 241 H CB -0.376 29.049 29.762 -0.563 0.000 1.497 241 H HN 0.022 nan 8.280 nan 0.000 0.547 242 L N 1.644 122.993 121.223 0.209 0.000 2.540 242 L HA -0.018 4.323 4.340 0.001 0.000 0.276 242 L C 1.418 178.392 176.870 0.173 0.000 1.212 242 L CA 0.698 55.612 54.840 0.125 0.000 0.893 242 L CB 0.528 42.591 42.059 0.007 0.000 1.138 242 L HN 0.243 nan 8.230 nan 0.000 0.491 243 R N 2.267 122.832 120.500 0.109 0.000 2.225 243 R HA 0.265 4.605 4.340 0.001 0.000 0.194 243 R C -0.324 176.013 176.300 0.062 0.000 0.949 243 R CA 0.115 56.287 56.100 0.121 0.000 1.088 243 R CB 0.457 30.832 30.300 0.125 0.000 1.106 243 R HN 0.757 nan 8.270 nan 0.000 0.566 244 E N 1.216 121.427 120.200 0.019 0.000 2.191 244 E HA 0.241 4.592 4.350 0.001 0.000 0.263 244 E C -1.796 174.795 176.600 -0.015 0.000 0.881 244 E CA -0.689 55.711 56.400 0.000 0.000 0.757 244 E CB 2.403 32.092 29.700 -0.018 0.000 1.147 244 E HN -0.045 nan 8.360 nan 0.000 0.414 245 L N 3.659 124.900 121.223 0.030 0.000 2.372 245 L HA 0.285 4.625 4.340 0.001 0.000 0.273 245 L C -1.360 175.593 176.870 0.138 0.000 0.989 245 L CA -0.334 54.527 54.840 0.035 0.000 0.841 245 L CB 0.757 42.807 42.059 -0.014 0.000 1.225 245 L HN 0.580 nan 8.230 nan 0.000 0.414 246 H N 6.613 125.638 119.070 -0.074 0.000 2.597 246 H HA 0.368 4.924 4.556 0.001 0.000 0.303 246 H C 0.088 175.400 175.328 -0.027 0.000 1.057 246 H CA -0.459 55.580 56.048 -0.016 0.000 1.261 246 H CB 1.606 31.411 29.762 0.071 0.000 1.397 246 H HN 0.599 nan 8.280 nan 0.000 0.461 247 L N 3.371 124.606 121.223 0.020 0.000 3.122 247 L HA 0.050 4.390 4.340 0.001 0.000 0.274 247 L C 0.606 177.371 176.870 -0.176 0.000 1.222 247 L CA -0.379 54.426 54.840 -0.058 0.000 1.028 247 L CB 0.055 42.081 42.059 -0.057 0.000 1.386 247 L HN 0.639 nan 8.230 nan 0.000 0.578 248 N N -0.304 118.217 118.700 -0.297 0.000 2.340 248 N HA -0.098 4.642 4.740 0.001 0.000 0.236 248 N C -0.161 175.045 175.510 -0.507 0.000 1.296 248 N CA -0.007 52.694 53.050 -0.582 0.000 0.896 248 N CB 0.088 37.878 38.487 -1.160 0.000 1.127 248 N HN 0.056 nan 8.380 nan 0.000 0.442 249 N N -0.880 117.509 118.700 -0.518 0.000 2.714 249 N HA -0.172 4.568 4.740 0.001 0.000 0.253 249 N C -1.115 174.208 175.510 -0.312 0.000 1.024 249 N CA 0.726 53.469 53.050 -0.512 0.000 0.726 249 N CB -0.893 36.888 38.487 -1.177 0.000 0.908 249 N HN 0.596 nan 8.380 nan 0.000 0.542 250 N N 0.054 118.635 118.700 -0.199 0.000 3.427 250 N HA 0.401 5.142 4.740 0.001 0.000 0.364 250 N C -0.218 175.243 175.510 -0.081 0.000 1.538 250 N CA -0.483 52.501 53.050 -0.111 0.000 0.662 250 N CB 0.704 39.133 38.487 -0.097 0.000 1.881 250 N HN 0.065 nan 8.380 nan 0.000 0.634 251 K N 0.959 121.324 120.400 -0.059 0.000 3.123 251 K HA 0.413 4.734 4.320 0.001 0.000 0.209 251 K C -0.687 175.884 176.600 -0.047 0.000 1.132 251 K CA -0.096 56.164 56.287 -0.046 0.000 0.992 251 K CB 0.352 32.835 32.500 -0.028 0.000 0.773 251 K HN 0.284 nan 8.250 nan 0.000 0.458 252 L N 1.472 122.659 121.223 -0.060 0.000 2.416 252 L HA 0.061 4.401 4.340 0.001 0.000 0.272 252 L C 1.712 178.550 176.870 -0.054 0.000 1.161 252 L CA -0.300 54.504 54.840 -0.059 0.000 0.845 252 L CB 0.824 42.841 42.059 -0.070 0.000 1.119 252 L HN 0.104 nan 8.230 nan 0.000 0.464 253 V N 0.060 119.945 119.914 -0.049 0.000 3.125 253 V HA 0.142 4.262 4.120 0.001 0.000 0.249 253 V C 0.478 176.541 176.094 -0.052 0.000 1.113 253 V CA 0.466 62.738 62.300 -0.046 0.000 1.106 253 V CB -0.415 31.385 31.823 -0.040 0.000 0.768 253 V HN 0.888 nan 8.190 nan 0.000 0.468 254 K N 0.866 121.229 120.400 -0.060 0.000 2.512 254 K HA 0.703 5.024 4.320 0.001 0.000 0.263 254 K C -0.695 175.851 176.600 -0.090 0.000 0.966 254 K CA -0.419 55.824 56.287 -0.072 0.000 0.851 254 K CB 2.383 34.838 32.500 -0.074 0.000 1.395 254 K HN 0.208 nan 8.250 nan 0.000 0.440 255 V N -0.790 119.052 119.914 -0.119 0.000 2.655 255 V HA 0.249 4.369 4.120 0.001 0.000 0.300 255 V C -1.991 173.995 176.094 -0.180 0.000 1.044 255 V CA -1.325 60.871 62.300 -0.172 0.000 1.095 255 V CB -0.376 31.252 31.823 -0.324 0.000 0.952 255 V HN 0.775 nan 8.190 nan 0.000 0.485 256 P HA 0.156 nan 4.420 nan 0.000 0.266 256 P C 0.412 177.625 177.300 -0.145 0.000 1.193 256 P CA 0.518 63.543 63.100 -0.124 0.000 0.770 256 P CB 0.409 32.050 31.700 -0.099 0.000 0.836 257 G N 0.220 108.957 108.800 -0.105 0.000 2.507 257 G HA2 0.432 4.392 3.960 0.001 0.000 0.271 257 G HA3 0.432 4.392 3.960 0.001 0.000 0.271 257 G C 0.836 175.698 174.900 -0.063 0.000 1.189 257 G CA -0.090 44.955 45.100 -0.093 0.000 0.859 257 G HN 0.848 nan 8.290 nan 0.000 0.542 258 G N -0.443 108.331 108.800 -0.043 0.000 2.175 258 G HA2 -0.274 3.686 3.960 0.001 0.000 0.244 258 G HA3 -0.274 3.686 3.960 0.001 0.000 0.244 258 G C 1.292 176.220 174.900 0.046 0.000 0.982 258 G CA 0.506 45.609 45.100 0.006 0.000 0.641 258 G HN 0.601 nan 8.290 nan 0.000 0.527 259 L N 0.161 121.384 121.223 -0.000 0.000 2.083 259 L HA 0.042 4.382 4.340 0.001 0.000 0.209 259 L C 3.260 180.233 176.870 0.172 0.000 1.083 259 L CA 1.884 56.768 54.840 0.073 0.000 0.752 259 L CB -0.607 41.438 42.059 -0.023 0.000 0.899 259 L HN 0.434 nan 8.230 nan 0.000 0.433 260 A N -0.456 122.424 122.820 0.100 0.000 1.969 260 A HA -0.185 4.135 4.320 0.001 0.000 0.218 260 A C 1.788 179.430 177.584 0.098 0.000 1.169 260 A CA 1.658 53.765 52.037 0.117 0.000 0.635 260 A CB -0.306 18.726 19.000 0.053 0.000 0.810 260 A HN 0.363 nan 8.150 nan 0.000 0.445 261 D N -1.336 119.112 120.400 0.081 0.000 2.348 261 D HA 0.001 4.642 4.640 0.001 0.000 0.211 261 D C 0.425 176.770 176.300 0.074 0.000 0.998 261 D CA 0.152 54.188 54.000 0.059 0.000 0.873 261 D CB -0.254 40.565 40.800 0.032 0.000 0.925 261 D HN 0.524 nan 8.370 nan 0.000 0.524 262 H N 1.465 120.555 119.070 0.033 0.000 2.652 262 H HA 0.104 4.660 4.556 0.001 0.000 0.349 262 H C 0.717 176.067 175.328 0.036 0.000 1.099 262 H CA 0.616 56.690 56.048 0.043 0.000 1.417 262 H CB 1.120 30.916 29.762 0.057 0.000 1.457 262 H HN -0.135 nan 8.280 nan 0.000 0.568 263 K N 3.470 123.802 120.400 -0.114 0.000 2.367 263 K HA 0.011 4.332 4.320 0.001 0.000 0.195 263 K C 0.572 177.114 176.600 -0.096 0.000 1.060 263 K CA 0.248 56.494 56.287 -0.068 0.000 1.022 263 K CB 0.799 33.231 32.500 -0.112 0.000 0.894 263 K HN 0.484 nan 8.250 nan 0.000 0.540 264 Y N 0.342 120.686 120.300 0.073 0.000 2.498 264 Y HA 0.184 4.734 4.550 0.001 0.000 0.259 264 Y C 0.722 176.747 175.900 0.210 0.000 1.086 264 Y CA -1.166 57.035 58.100 0.167 0.000 1.287 264 Y CB 0.321 38.890 38.460 0.182 0.000 1.146 264 Y HN -0.082 nan 8.280 nan 0.000 0.523 265 I N 1.528 122.370 120.570 0.453 0.000 2.821 265 I HA -0.173 3.997 4.170 0.001 0.000 0.294 265 I C 0.754 176.908 176.117 0.063 0.000 1.210 265 I CA 1.067 62.435 61.300 0.114 0.000 1.430 265 I CB 0.561 38.526 38.000 -0.058 0.000 1.356 265 I HN 0.345 nan 8.210 nan 0.000 0.563 266 Q N 4.322 124.194 119.800 0.119 0.000 2.313 266 Q HA 0.305 4.646 4.340 0.001 0.000 0.263 266 Q C -0.771 175.374 176.000 0.242 0.000 0.820 266 Q CA 0.052 55.937 55.803 0.138 0.000 0.974 266 Q CB 1.117 29.906 28.738 0.085 0.000 1.156 266 Q HN 0.494 nan 8.270 nan 0.000 0.517 267 V N 1.769 121.770 119.914 0.145 0.000 2.444 267 V HA 0.390 4.510 4.120 0.001 0.000 0.294 267 V C -0.708 175.370 176.094 -0.027 0.000 1.022 267 V CA -0.623 61.691 62.300 0.024 0.000 0.850 267 V CB 1.955 33.714 31.823 -0.106 0.000 0.992 267 V HN -0.132 nan 8.190 nan 0.000 0.426 268 V N 5.529 125.439 119.914 -0.006 0.000 2.398 268 V HA 0.405 4.526 4.120 0.001 0.000 0.282 268 V C -0.931 175.233 176.094 0.117 0.000 1.014 268 V CA -0.641 61.682 62.300 0.039 0.000 0.838 268 V CB 1.202 33.128 31.823 0.171 0.000 1.018 268 V HN 0.769 nan 8.190 nan 0.000 0.432 269 Y N 5.138 125.383 120.300 -0.092 0.000 2.404 269 Y HA 0.438 4.989 4.550 0.001 0.000 0.344 269 Y C 0.906 176.639 175.900 -0.278 0.000 0.970 269 Y CA -0.735 57.237 58.100 -0.212 0.000 1.180 269 Y CB 1.504 39.736 38.460 -0.379 0.000 1.138 269 Y HN 0.532 nan 8.280 nan 0.000 0.510 270 L N 3.414 124.572 121.223 -0.109 0.000 2.966 270 L HA 0.090 4.430 4.340 0.001 0.000 0.262 270 L C 0.361 177.044 176.870 -0.312 0.000 1.165 270 L CA -0.410 54.324 54.840 -0.176 0.000 0.978 270 L CB -0.068 41.974 42.059 -0.028 0.000 1.337 270 L HN 0.727 nan 8.230 nan 0.000 0.563 271 H N -1.229 117.575 119.070 -0.443 0.000 2.929 271 H HA 0.055 4.611 4.556 0.001 0.000 0.358 271 H C 0.169 175.241 175.328 -0.427 0.000 1.111 271 H CA -0.105 55.513 56.048 -0.715 0.000 1.409 271 H CB -0.192 28.551 29.762 -1.698 0.000 1.373 271 H HN 0.078 nan 8.280 nan 0.000 0.610 272 N N 0.626 119.232 118.700 -0.157 0.000 2.726 272 N HA -0.223 4.518 4.740 0.001 0.000 0.253 272 N C -1.218 174.210 175.510 -0.137 0.000 1.059 272 N CA 0.940 53.939 53.050 -0.084 0.000 0.701 272 N CB -0.890 37.572 38.487 -0.043 0.000 0.899 272 N HN 0.738 nan 8.380 nan 0.000 0.548 273 N N -0.337 118.295 118.700 -0.112 0.000 3.283 273 N HA 0.376 5.117 4.740 0.001 0.000 0.338 273 N C -0.428 175.045 175.510 -0.061 0.000 1.517 273 N CA -0.583 52.408 53.050 -0.099 0.000 0.733 273 N CB 0.801 39.220 38.487 -0.114 0.000 1.797 273 N HN 0.202 nan 8.380 nan 0.000 0.637 274 N N 0.480 119.148 118.700 -0.054 0.000 2.610 274 N HA 0.374 5.115 4.740 0.001 0.000 0.309 274 N C -1.271 174.213 175.510 -0.043 0.000 1.536 274 N CA -0.092 52.934 53.050 -0.040 0.000 0.954 274 N CB -0.250 38.218 38.487 -0.033 0.000 1.310 274 N HN 0.397 nan 8.380 nan 0.000 0.502 275 I N 0.896 121.438 120.570 -0.047 0.000 2.325 275 I HA 0.090 4.261 4.170 0.001 0.000 0.291 275 I C 1.217 177.304 176.117 -0.049 0.000 1.019 275 I CA -0.266 61.005 61.300 -0.047 0.000 1.302 275 I CB 1.397 39.371 38.000 -0.043 0.000 1.401 275 I HN 0.322 nan 8.210 nan 0.000 0.485 276 S N 4.465 120.133 115.700 -0.053 0.000 2.486 276 S HA 0.397 4.868 4.470 0.001 0.000 0.220 276 S C 0.567 175.120 174.600 -0.078 0.000 1.011 276 S CA -0.025 58.138 58.200 -0.063 0.000 0.921 276 S CB 0.438 63.606 63.200 -0.053 0.000 0.785 276 S HN 0.680 nan 8.310 nan 0.000 0.517 277 A N 0.508 123.287 122.820 -0.068 0.000 2.587 277 A HA 0.794 5.115 4.320 0.001 0.000 0.293 277 A C -1.448 176.100 177.584 -0.060 0.000 1.087 277 A CA -0.837 51.156 52.037 -0.074 0.000 0.692 277 A CB 1.065 20.023 19.000 -0.069 0.000 1.291 277 A HN 0.359 nan 8.150 nan 0.000 0.407 278 I N 1.748 122.282 120.570 -0.061 0.000 2.468 278 I HA 0.440 4.611 4.170 0.001 0.000 0.284 278 I C 0.776 176.848 176.117 -0.074 0.000 1.038 278 I CA -0.541 60.730 61.300 -0.047 0.000 1.083 278 I CB 1.874 39.877 38.000 0.005 0.000 1.223 278 I HN 0.831 nan 8.210 nan 0.000 0.443 279 G N 2.602 111.352 108.800 -0.083 0.000 2.572 279 G HA2 0.211 4.172 3.960 0.001 0.000 0.261 279 G HA3 0.211 4.172 3.960 0.001 0.000 0.261 279 G C 1.010 175.851 174.900 -0.100 0.000 1.197 279 G CA -0.120 44.928 45.100 -0.085 0.000 0.870 279 G HN 0.720 nan 8.290 nan 0.000 0.548 280 S N -0.059 115.585 115.700 -0.093 0.000 2.474 280 S HA -0.078 4.392 4.470 0.001 0.000 0.235 280 S C 1.124 175.671 174.600 -0.089 0.000 0.997 280 S CA 0.730 58.867 58.200 -0.105 0.000 0.949 280 S CB 0.022 63.171 63.200 -0.085 0.000 0.766 280 S HN 0.470 nan 8.310 nan 0.000 0.517 281 N N 1.149 119.803 118.700 -0.076 0.000 2.328 281 N HA 0.221 4.962 4.740 0.001 0.000 0.247 281 N C -0.259 175.202 175.510 -0.081 0.000 1.165 281 N CA -0.064 52.951 53.050 -0.059 0.000 0.873 281 N CB 0.546 39.001 38.487 -0.053 0.000 1.125 281 N HN 0.295 nan 8.380 nan 0.000 0.513 282 D N -0.426 119.901 120.400 -0.121 0.000 2.162 282 D HA 0.027 4.668 4.640 0.001 0.000 0.203 282 D C 0.984 177.009 176.300 -0.459 0.000 0.967 282 D CA 1.101 54.922 54.000 -0.299 0.000 0.840 282 D CB 0.285 40.862 40.800 -0.372 0.000 0.972 282 D HN 0.245 nan 8.370 nan 0.000 0.482 283 F N -0.303 119.620 119.950 -0.045 0.000 2.537 283 F HA 0.186 4.713 4.527 0.001 0.000 0.277 283 F C 1.126 177.048 175.800 0.204 0.000 1.013 283 F CA -0.191 57.835 58.000 0.044 0.000 1.332 283 F CB 0.233 39.169 39.000 -0.108 0.000 1.108 283 F HN -0.212 nan 8.300 nan 0.000 0.679 284 c N 3.166 121.946 118.600 0.299 0.000 2.365 284 c HA 0.478 5.048 4.570 0.001 0.000 0.351 284 c C -1.856 172.280 174.090 0.077 0.000 1.240 284 c CA -1.535 54.918 56.329 0.206 0.000 2.062 284 c CB 1.118 43.710 42.510 0.137 0.000 2.387 284 c HN 0.071 nan 8.230 nan 0.000 0.537 285 P HA 0.252 nan 4.420 nan 0.000 0.276 285 P C -2.197 175.072 177.300 -0.053 0.000 1.261 285 P CA -0.854 62.249 63.100 0.005 0.000 0.800 285 P CB 0.076 31.788 31.700 0.020 0.000 1.066 286 P HA -0.243 nan 4.420 nan 0.000 0.221 286 P C 1.202 178.413 177.300 -0.147 0.000 1.160 286 P CA 2.740 65.793 63.100 -0.079 0.000 0.933 286 P CB -0.366 31.305 31.700 -0.048 0.000 0.793 287 G N -3.987 104.712 108.800 -0.167 0.000 2.542 287 G HA2 0.304 4.264 3.960 0.001 0.000 0.208 287 G HA3 0.304 4.264 3.960 0.001 0.000 0.208 287 G C -1.056 173.494 174.900 -0.584 0.000 1.976 287 G CA 0.100 45.004 45.100 -0.326 0.000 0.722 287 G HN 0.063 nan 8.290 nan 0.000 0.798 288 Y N 0.856 121.193 120.300 0.061 0.000 2.359 288 Y HA 0.425 4.976 4.550 0.001 0.000 0.336 288 Y C -0.509 175.426 175.900 0.058 0.000 1.098 288 Y CA -1.456 56.693 58.100 0.082 0.000 1.272 288 Y CB 1.177 39.694 38.460 0.095 0.000 1.112 288 Y HN 0.256 nan 8.280 nan 0.000 0.481 289 N N 2.135 120.933 118.700 0.162 0.000 2.482 289 N HA 0.013 4.754 4.740 0.001 0.000 0.242 289 N C 1.045 176.607 175.510 0.088 0.000 1.100 289 N CA 0.349 53.456 53.050 0.096 0.000 0.946 289 N CB 1.103 39.622 38.487 0.054 0.000 1.227 289 N HN 0.786 nan 8.380 nan 0.000 0.508 290 T N 0.492 115.090 114.554 0.074 0.000 3.052 290 T HA -0.061 4.289 4.350 0.001 0.000 0.270 290 T C 1.101 175.798 174.700 -0.006 0.000 1.147 290 T CA 0.934 63.053 62.100 0.033 0.000 1.089 290 T CB 0.052 68.928 68.868 0.013 0.000 0.875 290 T HN 0.329 nan 8.240 nan 0.000 0.541 291 K N 0.701 121.096 120.400 -0.010 0.000 2.393 291 K HA 0.199 4.520 4.320 0.001 0.000 0.193 291 K C 0.782 177.330 176.600 -0.088 0.000 1.026 291 K CA 0.087 56.346 56.287 -0.047 0.000 1.064 291 K CB 0.337 32.819 32.500 -0.029 0.000 0.833 291 K HN 0.452 nan 8.250 nan 0.000 0.521 292 K N 1.683 122.050 120.400 -0.055 0.000 2.227 292 K HA 0.317 4.638 4.320 0.001 0.000 0.280 292 K C -0.652 175.884 176.600 -0.106 0.000 1.041 292 K CA -0.281 55.958 56.287 -0.080 0.000 0.905 292 K CB 1.130 33.617 32.500 -0.021 0.000 1.068 292 K HN -0.047 nan 8.250 nan 0.000 0.470 293 A N 2.965 125.679 122.820 -0.176 0.000 2.498 293 A HA 0.064 4.385 4.320 0.001 0.000 0.239 293 A C 0.096 177.579 177.584 -0.168 0.000 1.068 293 A CA 0.038 51.976 52.037 -0.165 0.000 0.766 293 A CB 0.441 19.336 19.000 -0.175 0.000 1.003 293 A HN 0.758 nan 8.150 nan 0.000 0.497 294 S N 1.319 116.979 115.700 -0.066 0.000 2.549 294 S HA 0.407 4.878 4.470 0.001 0.000 0.279 294 S C -0.411 174.178 174.600 -0.018 0.000 1.321 294 S CA -0.326 57.887 58.200 0.022 0.000 1.054 294 S CB -0.203 63.080 63.200 0.139 0.000 0.899 294 S HN 0.381 nan 8.310 nan 0.000 0.497 295 Y N 2.629 123.005 120.300 0.126 0.000 2.397 295 Y HA 0.206 4.757 4.550 0.001 0.000 0.335 295 Y C 1.730 177.669 175.900 0.065 0.000 1.213 295 Y CA 0.378 58.530 58.100 0.087 0.000 1.391 295 Y CB 1.049 39.548 38.460 0.065 0.000 1.293 295 Y HN 0.842 nan 8.280 nan 0.000 0.557 296 S N -0.093 115.740 115.700 0.222 0.000 2.666 296 S HA 0.479 4.949 4.470 0.001 0.000 0.239 296 S C 0.337 175.011 174.600 0.123 0.000 1.031 296 S CA 0.206 58.490 58.200 0.140 0.000 1.015 296 S CB 0.254 63.520 63.200 0.111 0.000 0.981 296 S HN 0.904 nan 8.310 nan 0.000 0.547 297 G N 0.735 109.619 108.800 0.139 0.000 2.334 297 G HA2 0.513 4.473 3.960 0.001 0.000 0.290 297 G HA3 0.513 4.473 3.960 0.001 0.000 0.290 297 G C -1.752 173.218 174.900 0.116 0.000 1.310 297 G CA -0.396 44.789 45.100 0.141 0.000 1.308 297 G HN 0.330 nan 8.290 nan 0.000 0.612 298 V N 1.899 121.811 119.914 -0.003 0.000 2.525 298 V HA 0.760 4.881 4.120 0.001 0.000 0.299 298 V C 0.075 176.129 176.094 -0.067 0.000 1.034 298 V CA -0.790 61.446 62.300 -0.107 0.000 0.863 298 V CB 1.903 33.428 31.823 -0.496 0.000 0.999 298 V HN 1.116 nan 8.190 nan 0.000 0.423 299 S N 5.229 120.950 115.700 0.035 0.000 2.478 299 S HA 0.790 5.261 4.470 0.001 0.000 0.312 299 S C -0.362 174.153 174.600 -0.141 0.000 1.094 299 S CA -0.611 57.554 58.200 -0.058 0.000 1.081 299 S CB 1.524 64.665 63.200 -0.099 0.000 1.007 299 S HN 0.551 nan 8.310 nan 0.000 0.475 300 L N 2.076 123.215 121.223 -0.140 0.000 3.386 300 L HA 0.366 4.707 4.340 0.001 0.000 0.307 300 L C -0.222 176.608 176.870 -0.067 0.000 1.235 300 L CA -0.530 54.258 54.840 -0.087 0.000 1.056 300 L CB 0.118 42.197 42.059 0.034 0.000 1.453 300 L HN 0.782 nan 8.230 nan 0.000 0.615 301 F N -1.340 118.623 119.950 0.022 0.000 2.440 301 F HA 0.407 4.935 4.527 0.001 0.000 0.323 301 F C 1.334 177.150 175.800 0.026 0.000 1.192 301 F CA -0.552 57.452 58.000 0.006 0.000 1.252 301 F CB 0.061 39.034 39.000 -0.045 0.000 1.214 301 F HN -0.028 nan 8.300 nan 0.000 0.578 302 S N 0.974 116.850 115.700 0.293 0.000 3.749 302 S HA -0.220 4.251 4.470 0.001 0.000 0.348 302 S C -0.632 173.999 174.600 0.050 0.000 1.045 302 S CA 0.492 58.798 58.200 0.176 0.000 1.051 302 S CB -1.955 61.388 63.200 0.238 0.000 0.898 302 S HN 0.826 nan 8.310 nan 0.000 0.472 303 N N -0.447 118.272 118.700 0.033 0.000 2.405 303 N HA 0.374 5.114 4.740 0.001 0.000 0.285 303 N C -2.097 173.407 175.510 -0.010 0.000 1.262 303 N CA -1.620 51.425 53.050 -0.009 0.000 0.773 303 N CB 1.708 40.179 38.487 -0.027 0.000 1.490 303 N HN -0.108 nan 8.380 nan 0.000 0.486 304 P HA -0.088 nan 4.420 nan 0.000 0.215 304 P C 0.172 177.425 177.300 -0.078 0.000 1.153 304 P CA 0.974 64.051 63.100 -0.038 0.000 0.853 304 P CB 0.144 31.821 31.700 -0.040 0.000 0.788 305 V N -0.623 119.233 119.914 -0.097 0.000 2.788 305 V HA -0.019 4.102 4.120 0.001 0.000 0.307 305 V C 0.476 176.442 176.094 -0.214 0.000 1.069 305 V CA -0.019 62.179 62.300 -0.170 0.000 1.173 305 V CB -0.350 31.397 31.823 -0.125 0.000 0.925 305 V HN 0.059 nan 8.190 nan 0.000 0.492 306 Q N 2.194 121.722 119.800 -0.453 0.000 2.257 306 Q HA 0.315 4.656 4.340 0.001 0.000 0.262 306 Q C 0.701 176.331 176.000 -0.617 0.000 0.997 306 Q CA -0.568 54.870 55.803 -0.608 0.000 0.873 306 Q CB 1.750 29.797 28.738 -1.152 0.000 1.312 306 Q HN 0.933 nan 8.270 nan 0.000 0.450 307 Y N 0.099 120.253 120.300 -0.243 0.000 2.207 307 Y HA -0.191 4.359 4.550 0.001 0.000 0.287 307 Y C 1.641 177.510 175.900 -0.053 0.000 1.156 307 Y CA 1.372 59.427 58.100 -0.074 0.000 1.182 307 Y CB -0.660 37.834 38.460 0.058 0.000 0.979 307 Y HN 0.694 nan 8.280 nan 0.000 0.521 308 W N 1.617 122.667 121.300 -0.416 0.000 2.825 308 W HA 0.122 4.782 4.660 0.001 0.000 0.243 308 W C 0.483 176.951 176.519 -0.085 0.000 1.293 308 W CA 0.716 57.960 57.345 -0.169 0.000 1.403 308 W CB -0.752 28.523 29.460 -0.309 0.000 1.134 308 W HN 0.319 nan 8.180 nan 0.000 0.666 309 E N 0.970 120.851 120.200 -0.532 0.000 2.474 309 E HA 0.129 4.480 4.350 0.001 0.000 0.194 309 E C 0.563 177.064 176.600 -0.164 0.000 1.041 309 E CA 0.128 56.296 56.400 -0.386 0.000 0.874 309 E CB 0.255 29.566 29.700 -0.649 0.000 0.914 309 E HN 0.215 nan 8.360 nan 0.000 0.498 310 I N 2.463 122.973 120.570 -0.099 0.000 2.365 310 I HA 0.050 4.221 4.170 0.001 0.000 0.291 310 I C 0.240 176.350 176.117 -0.012 0.000 1.004 310 I CA -0.526 60.745 61.300 -0.049 0.000 1.311 310 I CB 1.091 39.094 38.000 0.005 0.000 1.401 310 I HN -0.126 nan 8.210 nan 0.000 0.491 311 Q N 7.267 127.039 119.800 -0.047 0.000 2.289 311 Q HA 0.093 4.434 4.340 0.001 0.000 0.273 311 Q C -1.676 174.301 176.000 -0.039 0.000 1.029 311 Q CA -1.426 54.360 55.803 -0.028 0.000 0.896 311 Q CB 0.422 29.132 28.738 -0.045 0.000 1.182 311 Q HN 0.387 nan 8.270 nan 0.000 0.385 312 P HA -0.305 nan 4.420 nan 0.000 0.217 312 P C 1.350 178.651 177.300 0.002 0.000 1.158 312 P CA 1.884 65.010 63.100 0.043 0.000 0.887 312 P CB 0.060 31.797 31.700 0.061 0.000 0.792 313 S N -2.293 113.392 115.700 -0.024 0.000 2.537 313 S HA -0.122 4.349 4.470 0.001 0.000 0.240 313 S C 1.655 176.188 174.600 -0.113 0.000 0.981 313 S CA 1.573 59.748 58.200 -0.042 0.000 0.948 313 S CB -1.694 61.482 63.200 -0.039 0.000 0.759 313 S HN 0.127 nan 8.310 nan 0.000 0.531 314 T N 1.225 115.645 114.554 -0.224 0.000 2.881 314 T HA 0.076 4.426 4.350 0.001 0.000 0.270 314 T C 0.121 174.480 174.700 -0.569 0.000 1.068 314 T CA 0.994 62.832 62.100 -0.437 0.000 1.131 314 T CB -0.377 68.090 68.868 -0.669 0.000 0.871 314 T HN 0.573 nan 8.240 nan 0.000 0.479 315 F N 1.271 121.197 119.950 -0.039 0.000 2.908 315 F HA 0.351 4.879 4.527 0.001 0.000 0.328 315 F C 1.555 177.304 175.800 -0.086 0.000 1.211 315 F CA -1.390 56.559 58.000 -0.085 0.000 1.291 315 F CB -0.249 38.666 39.000 -0.142 0.000 0.962 315 F HN 0.053 nan 8.300 nan 0.000 0.505 316 R N -0.260 120.264 120.500 0.040 0.000 2.105 316 R HA -0.174 4.166 4.340 0.001 0.000 0.239 316 R C 1.609 177.873 176.300 -0.059 0.000 1.135 316 R CA 1.829 57.941 56.100 0.021 0.000 0.967 316 R CB -1.480 28.820 30.300 -0.001 0.000 0.861 316 R HN 0.469 nan 8.270 nan 0.000 0.442 317 c N 0.315 118.911 118.600 -0.007 0.000 2.377 317 c HA 0.522 5.093 4.570 0.001 0.000 0.341 317 c C 0.286 174.273 174.090 -0.171 0.000 1.304 317 c CA -1.142 55.169 56.329 -0.030 0.000 1.690 317 c CB -0.985 41.657 42.510 0.219 0.000 1.808 317 c HN 0.165 nan 8.230 nan 0.000 0.592 318 V N 1.673 121.379 119.914 -0.347 0.000 2.380 318 V HA 0.299 4.419 4.120 0.001 0.000 0.286 318 V C -0.324 175.571 176.094 -0.332 0.000 1.015 318 V CA -0.262 61.944 62.300 -0.156 0.000 0.834 318 V CB 0.429 32.252 31.823 -0.000 0.000 1.009 318 V HN 0.439 nan 8.190 nan 0.000 0.428 319 Y N 2.682 123.041 120.300 0.097 0.000 2.462 319 Y HA 0.252 4.802 4.550 0.001 0.000 0.261 319 Y C 1.151 177.073 175.900 0.037 0.000 1.146 319 Y CA -0.192 57.945 58.100 0.062 0.000 1.283 319 Y CB 0.381 38.868 38.460 0.045 0.000 1.090 319 Y HN 0.389 nan 8.280 nan 0.000 0.526 320 V N 2.224 122.226 119.914 0.147 0.000 2.219 320 V HA 0.181 4.302 4.120 0.001 0.000 0.267 320 V C 1.644 177.751 176.094 0.020 0.000 1.266 320 V CA -0.567 61.783 62.300 0.083 0.000 1.270 320 V CB 0.177 32.049 31.823 0.083 0.000 1.356 320 V HN 0.264 nan 8.190 nan 0.000 0.490 321 R N 3.298 123.799 120.500 0.002 0.000 2.311 321 R HA -0.357 3.984 4.340 0.001 0.000 0.255 321 R C 1.996 178.251 176.300 -0.074 0.000 1.101 321 R CA 2.609 58.682 56.100 -0.045 0.000 0.948 321 R CB -0.774 29.511 30.300 -0.026 0.000 0.943 321 R HN 0.650 nan 8.270 nan 0.000 0.448 322 A N -0.102 122.692 122.820 -0.043 0.000 2.139 322 A HA -0.060 4.260 4.320 0.001 0.000 0.221 322 A C 2.388 179.939 177.584 -0.055 0.000 1.159 322 A CA 1.984 53.992 52.037 -0.048 0.000 0.662 322 A CB -0.595 18.391 19.000 -0.023 0.000 0.796 322 A HN 0.602 nan 8.150 nan 0.000 0.463 323 A N -0.525 122.263 122.820 -0.054 0.000 1.933 323 A HA 0.157 4.477 4.320 0.001 0.000 0.218 323 A C 1.113 178.623 177.584 -0.123 0.000 1.175 323 A CA 1.266 53.274 52.037 -0.047 0.000 0.628 323 A CB -0.624 18.366 19.000 -0.017 0.000 0.814 323 A HN 0.381 nan 8.150 nan 0.000 0.444 324 V N 0.784 120.552 119.914 -0.244 0.000 2.498 324 V HA 0.276 4.397 4.120 0.001 0.000 0.279 324 V C -0.316 175.648 176.094 -0.216 0.000 1.048 324 V CA -0.233 61.840 62.300 -0.378 0.000 0.967 324 V CB 1.032 32.405 31.823 -0.751 0.000 0.988 324 V HN 0.560 nan 8.190 nan 0.000 0.473 325 Q N 4.937 124.659 119.800 -0.130 0.000 2.347 325 Q HA 0.609 4.949 4.340 0.001 0.000 0.265 325 Q C -1.067 175.003 176.000 0.116 0.000 1.024 325 Q CA -0.322 55.487 55.803 0.011 0.000 0.731 325 Q CB 2.055 30.865 28.738 0.120 0.000 1.245 325 Q HN 0.630 nan 8.270 nan 0.000 0.472 326 L N 0.000 121.263 121.223 0.067 0.000 2.949 326 L HA 0.000 4.340 4.340 0.001 0.000 0.249 326 L CA 0.000 54.919 54.840 0.132 0.000 0.813 326 L CB 0.000 42.121 42.059 0.103 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502