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 2xux_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII ARRKK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.046 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 3 V N 1.126 121.001 119.914 -0.066 0.000 3.973 3 V HA -0.216 3.900 4.120 -0.006 0.000 0.478 3 V C 0.343 176.410 176.094 -0.045 0.000 0.682 3 V CA 1.548 63.813 62.300 -0.058 0.000 1.931 3 V CB -1.542 30.263 31.823 -0.029 0.000 2.329 3 V HN 0.681 nan 8.190 nan 0.000 0.500 4 K N 3.023 123.388 120.400 -0.058 0.000 2.326 4 K HA 0.493 4.810 4.320 -0.006 0.000 0.275 4 K C 0.011 176.618 176.600 0.011 0.000 1.018 4 K CA -0.473 55.769 56.287 -0.074 0.000 0.962 4 K CB 0.728 33.146 32.500 -0.137 0.000 0.953 4 K HN 0.501 nan 8.250 nan 0.000 0.475 5 K N 1.822 122.195 120.400 -0.044 0.000 2.267 5 K HA 0.501 4.817 4.320 -0.006 0.000 0.246 5 K C -1.504 175.093 176.600 -0.005 0.000 0.954 5 K CA -0.548 55.781 56.287 0.071 0.000 0.824 5 K CB 0.797 33.320 32.500 0.038 0.000 1.167 5 K HN 0.277 nan 8.250 nan 0.000 0.431 6 F N 1.464 121.411 119.950 -0.006 0.000 2.551 6 F HA 0.470 4.994 4.527 -0.006 0.000 0.316 6 F C 0.555 176.326 175.800 -0.049 0.000 1.089 6 F CA -0.820 57.172 58.000 -0.013 0.000 0.915 6 F CB 1.742 40.691 39.000 -0.085 0.000 1.186 6 F HN 0.280 nan 8.300 nan 0.000 0.456 7 K N 3.047 123.547 120.400 0.168 0.000 2.234 7 K HA 0.109 4.426 4.320 -0.006 0.000 0.251 7 K C -2.020 174.557 176.600 -0.038 0.000 1.011 7 K CA -1.129 55.226 56.287 0.112 0.000 0.889 7 K CB 0.193 32.834 32.500 0.234 0.000 1.011 7 K HN 0.285 nan 8.250 nan 0.000 0.505 8 P HA 0.045 nan 4.420 nan 0.000 0.220 8 P C -0.729 176.542 177.300 -0.048 0.000 1.793 8 P CA 0.030 63.061 63.100 -0.115 0.000 0.917 8 P CB -0.573 31.077 31.700 -0.084 0.000 1.755 9 Y N -1.554 118.745 120.300 -0.001 0.000 2.470 9 Y HA 0.515 5.061 4.550 -0.005 0.000 0.302 9 Y C 0.463 176.352 175.900 -0.018 0.000 1.194 9 Y CA -0.714 57.385 58.100 -0.002 0.000 1.271 9 Y CB -0.382 38.092 38.460 0.023 0.000 1.092 9 Y HN 0.051 nan 8.280 nan 0.000 0.513 10 T N 0.186 114.679 114.554 -0.102 0.000 3.253 10 T HA 0.172 4.518 4.350 -0.006 0.000 0.398 10 T C -3.292 171.284 174.700 -0.206 0.000 1.770 10 T CA -1.195 60.846 62.100 -0.100 0.000 1.100 10 T CB 1.028 69.865 68.868 -0.051 0.000 1.663 10 T HN -0.012 nan 8.240 nan 0.000 0.482 11 P HA 0.200 nan 4.420 nan 0.000 0.272 11 P C 0.812 177.970 177.300 -0.237 0.000 1.254 11 P CA 1.280 64.234 63.100 -0.244 0.000 0.795 11 P CB 0.365 31.967 31.700 -0.163 0.000 1.022 12 S N -1.833 113.718 115.700 -0.248 0.000 2.749 12 S HA -0.313 4.153 4.470 -0.006 0.000 0.265 12 S C 1.395 175.884 174.600 -0.185 0.000 1.307 12 S CA 1.689 59.805 58.200 -0.139 0.000 1.452 12 S CB -2.098 61.041 63.200 -0.102 0.000 1.834 12 S HN 0.751 nan 8.310 nan 0.000 0.691 13 R N 1.674 121.999 120.500 -0.291 0.000 2.307 13 R HA 0.269 4.606 4.340 -0.006 0.000 0.200 13 R C 2.271 178.382 176.300 -0.314 0.000 0.893 13 R CA 0.352 56.240 56.100 -0.353 0.000 1.042 13 R CB 0.109 30.137 30.300 -0.453 0.000 1.059 13 R HN 0.761 nan 8.270 nan 0.000 0.530 14 R N -0.870 119.415 120.500 -0.359 0.000 2.115 14 R HA 0.007 4.343 4.340 -0.006 0.000 0.226 14 R C 1.015 177.265 176.300 -0.082 0.000 1.100 14 R CA 1.154 57.090 56.100 -0.274 0.000 0.980 14 R CB -0.475 29.595 30.300 -0.383 0.000 0.875 14 R HN 0.041 nan 8.270 nan 0.000 0.445 15 F N 1.468 121.364 119.950 -0.090 0.000 2.074 15 F HA 0.139 4.663 4.527 -0.006 0.000 0.293 15 F C 1.555 177.314 175.800 -0.068 0.000 1.116 15 F CA -0.424 57.533 58.000 -0.072 0.000 1.212 15 F CB -0.859 38.091 39.000 -0.084 0.000 0.998 15 F HN -0.019 nan 8.300 nan 0.000 0.471 16 M N 2.137 121.786 119.600 0.082 0.000 2.273 16 M HA -0.067 4.410 4.480 -0.006 0.000 0.424 16 M C -0.204 176.104 176.300 0.014 0.000 1.461 16 M CA 0.720 55.991 55.300 -0.049 0.000 0.819 16 M CB -0.093 32.367 32.600 -0.234 0.000 2.023 16 M HN 0.376 nan 8.290 nan 0.000 0.510 17 T N 2.784 117.366 114.554 0.048 0.000 2.887 17 T HA 0.730 5.077 4.350 -0.006 0.000 0.288 17 T C -0.761 174.011 174.700 0.119 0.000 1.021 17 T CA -1.018 61.167 62.100 0.142 0.000 1.000 17 T CB 2.061 70.974 68.868 0.075 0.000 1.034 17 T HN 0.570 nan 8.240 nan 0.000 0.467 18 V N 1.929 121.959 119.914 0.193 0.000 2.638 18 V HA 0.740 4.856 4.120 -0.006 0.000 0.306 18 V C 0.545 176.608 176.094 -0.052 0.000 1.052 18 V CA -0.672 61.700 62.300 0.120 0.000 0.885 18 V CB 1.332 33.304 31.823 0.248 0.000 0.999 18 V HN 1.509 nan 8.190 nan 0.000 0.424 19 A N 4.180 126.910 122.820 -0.150 0.000 2.653 19 A HA 0.032 4.348 4.320 -0.006 0.000 0.227 19 A C 0.199 177.344 177.584 -0.732 0.000 1.066 19 A CA 0.725 52.546 52.037 -0.359 0.000 0.771 19 A CB -0.090 18.761 19.000 -0.249 0.000 0.980 19 A HN 0.920 nan 8.150 nan 0.000 0.507 20 D N 0.804 120.906 120.400 -0.496 0.000 2.347 20 D HA 0.430 5.066 4.640 -0.006 0.000 0.235 20 D C -0.226 175.867 176.300 -0.346 0.000 1.149 20 D CA -0.273 53.492 54.000 -0.391 0.000 0.850 20 D CB -0.013 40.692 40.800 -0.159 0.000 1.061 20 D HN 0.277 nan 8.370 nan 0.000 0.487 21 F N 1.242 121.217 119.950 0.042 0.000 2.732 21 F HA 0.045 4.569 4.527 -0.006 0.000 0.303 21 F C 2.394 178.207 175.800 0.023 0.000 1.110 21 F CA -0.162 57.861 58.000 0.038 0.000 1.355 21 F CB -0.525 38.485 39.000 0.016 0.000 1.081 21 F HN 0.322 nan 8.300 nan 0.000 0.565 22 S N -1.333 114.452 115.700 0.141 0.000 2.507 22 S HA -0.117 4.350 4.470 -0.006 0.000 0.235 22 S C 1.808 176.457 174.600 0.082 0.000 0.988 22 S CA 0.651 58.905 58.200 0.091 0.000 0.944 22 S CB -0.110 63.117 63.200 0.045 0.000 0.762 22 S HN 0.269 nan 8.310 nan 0.000 0.526 23 E N 2.089 122.350 120.200 0.102 0.000 1.998 23 E HA -0.056 4.291 4.350 -0.006 0.000 0.195 23 E C 2.065 178.715 176.600 0.083 0.000 0.994 23 E CA 0.943 57.393 56.400 0.082 0.000 0.835 23 E CB -0.685 29.071 29.700 0.093 0.000 0.786 23 E HN 0.497 nan 8.360 nan 0.000 0.467 24 I N 1.484 122.126 120.570 0.119 0.000 2.280 24 I HA -0.340 3.826 4.170 -0.006 0.000 0.226 24 I C 0.112 176.267 176.117 0.064 0.000 0.970 24 I CA 2.325 63.684 61.300 0.100 0.000 1.279 24 I CB -1.265 36.824 38.000 0.148 0.000 0.984 24 I HN 0.294 nan 8.210 nan 0.000 0.382 25 T N 1.041 115.633 114.554 0.064 0.000 0.542 25 T HA -0.249 4.097 4.350 -0.006 0.000 0.774 25 T C 0.230 174.944 174.700 0.024 0.000 0.992 25 T CA 1.045 63.169 62.100 0.039 0.000 4.077 25 T CB -0.626 68.267 68.868 0.042 0.000 2.303 25 T HN 0.698 nan 8.240 nan 0.000 0.398 26 K N 0.102 120.511 120.400 0.015 0.000 4.387 26 K HA 0.020 4.337 4.320 -0.006 0.000 0.290 26 K C -0.076 176.532 176.600 0.013 0.000 0.936 26 K CA 1.796 58.089 56.287 0.010 0.000 0.890 26 K CB -1.398 31.105 32.500 0.006 0.000 1.617 26 K HN 1.362 nan 8.250 nan 0.000 0.437 27 T N -1.051 113.510 114.554 0.013 0.000 3.088 27 T HA 0.090 4.436 4.350 -0.006 0.000 0.416 27 T C -0.190 174.518 174.700 0.013 0.000 1.140 27 T CA 0.221 62.333 62.100 0.021 0.000 1.011 27 T CB -0.063 68.828 68.868 0.038 0.000 1.475 27 T HN 0.367 nan 8.240 nan 0.000 0.423 28 E N 3.218 123.421 120.200 0.004 0.000 2.756 28 E HA 0.305 4.651 4.350 -0.006 0.000 0.192 28 E C -2.237 174.369 176.600 0.011 0.000 1.022 28 E CA -0.049 56.342 56.400 -0.016 0.000 1.224 28 E CB -0.168 29.503 29.700 -0.048 0.000 1.252 28 E HN 0.563 nan 8.360 nan 0.000 0.494 29 P HA 0.006 nan 4.420 nan 0.000 0.265 29 P C -0.352 176.982 177.300 0.056 0.000 1.222 29 P CA 0.354 63.471 63.100 0.029 0.000 0.767 29 P CB 0.612 32.324 31.700 0.020 0.000 0.801 30 E N 2.374 122.618 120.200 0.074 0.000 2.492 30 E HA -0.097 4.249 4.350 -0.006 0.000 0.266 30 E C 0.291 176.958 176.600 0.110 0.000 1.187 30 E CA 0.293 56.766 56.400 0.122 0.000 1.036 30 E CB 0.260 30.031 29.700 0.119 0.000 0.994 30 E HN 0.288 nan 8.360 nan 0.000 0.468 31 K N 1.119 121.600 120.400 0.136 0.000 2.183 31 K HA 0.038 4.354 4.320 -0.006 0.000 0.272 31 K C 0.878 177.480 176.600 0.003 0.000 1.113 31 K CA 0.152 56.453 56.287 0.023 0.000 0.949 31 K CB -0.008 32.423 32.500 -0.114 0.000 1.365 31 K HN 0.395 nan 8.250 nan 0.000 0.420 32 S N 4.435 120.144 115.700 0.014 0.000 2.423 32 S HA -0.203 4.263 4.470 -0.006 0.000 0.238 32 S C 1.488 176.086 174.600 -0.003 0.000 1.028 32 S CA 1.525 59.733 58.200 0.013 0.000 1.000 32 S CB -0.248 62.958 63.200 0.011 0.000 0.797 32 S HN 0.720 nan 8.310 nan 0.000 0.487 33 L N 1.226 122.432 121.223 -0.028 0.000 1.925 33 L HA -0.067 4.270 4.340 -0.006 0.000 0.215 33 L C 2.366 179.211 176.870 -0.043 0.000 1.082 33 L CA 2.184 57.000 54.840 -0.040 0.000 0.764 33 L CB -0.735 41.289 42.059 -0.058 0.000 0.887 33 L HN 0.429 nan 8.230 nan 0.000 0.432 34 V N -1.759 118.099 119.914 -0.094 0.000 2.259 34 V HA -0.238 3.878 4.120 -0.006 0.000 0.226 34 V C 2.459 178.550 176.094 -0.005 0.000 1.016 34 V CA 1.498 63.744 62.300 -0.089 0.000 1.000 34 V CB -1.351 30.333 31.823 -0.232 0.000 0.647 34 V HN 0.586 nan 8.190 nan 0.000 0.466 35 K N 1.695 122.121 120.400 0.043 0.000 2.113 35 K HA -0.217 4.099 4.320 -0.006 0.000 0.224 35 K C -1.297 175.366 176.600 0.104 0.000 0.975 35 K CA 2.778 59.132 56.287 0.112 0.000 0.973 35 K CB -2.710 29.904 32.500 0.191 0.000 0.867 35 K HN 0.698 nan 8.250 nan 0.000 0.470 36 P HA -0.145 nan 4.420 nan 0.000 0.251 36 P C -0.426 176.941 177.300 0.111 0.000 1.116 36 P CA 1.175 64.325 63.100 0.084 0.000 0.776 36 P CB -0.221 31.510 31.700 0.052 0.000 0.701 37 L N 2.370 123.675 121.223 0.137 0.000 2.969 37 L HA 0.158 4.495 4.340 -0.006 0.000 0.250 37 L C 0.365 177.309 176.870 0.123 0.000 0.953 37 L CA -0.711 54.215 54.840 0.143 0.000 1.066 37 L CB 1.477 43.681 42.059 0.242 0.000 1.497 37 L HN 0.287 nan 8.230 nan 0.000 0.512 38 K N 4.208 124.646 120.400 0.064 0.000 2.473 38 K HA -0.057 4.259 4.320 -0.006 0.000 0.277 38 K C -0.311 176.307 176.600 0.030 0.000 1.052 38 K CA 0.497 56.810 56.287 0.044 0.000 1.114 38 K CB 0.542 33.054 32.500 0.021 0.000 0.869 38 K HN 0.459 nan 8.250 nan 0.000 0.481 39 K N 3.548 123.979 120.400 0.051 0.000 2.240 39 K HA 0.143 4.459 4.320 -0.006 0.000 0.271 39 K C -1.058 175.551 176.600 0.015 0.000 1.018 39 K CA -0.501 55.803 56.287 0.028 0.000 0.874 39 K CB 1.182 33.744 32.500 0.103 0.000 1.098 39 K HN 0.477 nan 8.250 nan 0.000 0.458 40 T N 3.003 117.552 114.554 -0.009 0.000 2.806 40 T HA 0.198 4.545 4.350 -0.006 0.000 0.290 40 T C 1.017 175.722 174.700 0.009 0.000 0.966 40 T CA -0.530 61.569 62.100 -0.001 0.000 1.060 40 T CB 1.576 70.436 68.868 -0.012 0.000 0.927 40 T HN 0.813 nan 8.240 nan 0.000 0.485 41 G N 2.023 110.832 108.800 0.016 0.000 2.622 41 G HA2 0.376 4.332 3.960 -0.006 0.000 0.156 41 G HA3 0.376 4.332 3.960 -0.006 0.000 0.156 41 G C 0.775 175.687 174.900 0.020 0.000 1.775 41 G CA 0.145 45.260 45.100 0.025 0.000 0.928 41 G HN 1.421 nan 8.290 nan 0.000 0.384 42 G N -1.016 107.796 108.800 0.020 0.000 3.265 42 G HA2 0.013 3.969 3.960 -0.006 0.000 0.488 42 G HA3 0.013 3.969 3.960 -0.006 0.000 0.488 42 G C 0.445 175.355 174.900 0.017 0.000 0.742 42 G CA 0.502 45.611 45.100 0.015 0.000 0.841 42 G HN 1.045 nan 8.290 nan 0.000 0.457 43 R N 1.310 121.820 120.500 0.016 0.000 2.363 43 R HA 0.233 4.570 4.340 -0.006 0.000 0.236 43 R C 0.930 177.232 176.300 0.004 0.000 0.966 43 R CA 0.423 56.533 56.100 0.016 0.000 1.100 43 R CB -0.288 30.022 30.300 0.016 0.000 1.125 43 R HN 0.782 nan 8.270 nan 0.000 0.514 44 N N -0.763 117.938 118.700 0.002 0.000 3.449 44 N HA 0.105 4.841 4.740 -0.006 0.000 0.312 44 N C -0.766 174.742 175.510 -0.004 0.000 1.582 44 N CA -0.628 52.420 53.050 -0.003 0.000 0.850 44 N CB 0.197 38.680 38.487 -0.006 0.000 1.822 44 N HN 0.032 nan 8.380 nan 0.000 0.577 45 N N 0.136 118.833 118.700 -0.006 0.000 1.785 45 N HA 0.063 4.800 4.740 -0.006 0.000 0.207 45 N C -0.265 175.241 175.510 -0.006 0.000 1.228 45 N CA 0.384 53.429 53.050 -0.008 0.000 0.988 45 N CB -0.644 37.837 38.487 -0.011 0.000 1.281 45 N HN 0.468 nan 8.380 nan 0.000 0.374 46 Q N 0.289 120.085 119.800 -0.007 0.000 3.207 46 Q HA 0.520 4.856 4.340 -0.006 0.000 0.335 46 Q C 0.256 176.254 176.000 -0.003 0.000 1.374 46 Q CA 0.228 56.028 55.803 -0.005 0.000 1.023 46 Q CB 0.010 28.744 28.738 -0.006 0.000 1.576 46 Q HN 0.854 nan 8.270 nan 0.000 0.515 47 G N -0.262 108.536 108.800 -0.003 0.000 2.539 47 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.230 47 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.230 47 G C -0.360 174.539 174.900 -0.001 0.000 1.758 47 G CA -0.919 44.180 45.100 -0.001 0.000 1.433 47 G HN 0.312 nan 8.290 nan 0.000 0.494 48 R N 1.721 122.221 120.500 -0.000 0.000 2.924 48 R HA 0.374 4.710 4.340 -0.006 0.000 0.272 48 R C 1.068 177.365 176.300 -0.003 0.000 1.012 48 R CA 0.364 56.464 56.100 0.000 0.000 1.171 48 R CB -0.709 29.594 30.300 0.005 0.000 1.086 48 R HN 1.085 nan 8.270 nan 0.000 0.489 49 I N -1.834 118.732 120.570 -0.006 0.000 2.396 49 I HA 0.278 4.445 4.170 -0.006 0.000 0.292 49 I C 0.728 176.841 176.117 -0.006 0.000 0.999 49 I CA -0.382 60.909 61.300 -0.014 0.000 1.310 49 I CB 1.774 39.754 38.000 -0.034 0.000 1.404 49 I HN 0.653 nan 8.210 nan 0.000 0.496 50 T N 1.737 116.286 114.554 -0.009 0.000 2.975 50 T HA 0.289 4.635 4.350 -0.006 0.000 0.257 50 T C 0.338 175.038 174.700 0.001 0.000 1.003 50 T CA -0.101 61.995 62.100 -0.007 0.000 0.932 50 T CB 0.237 69.094 68.868 -0.018 0.000 1.087 50 T HN 0.415 nan 8.240 nan 0.000 0.512 51 V N 3.116 123.029 119.914 -0.001 0.000 2.398 51 V HA 0.428 4.544 4.120 -0.006 0.000 0.282 51 V C -0.297 175.769 176.094 -0.046 0.000 1.014 51 V CA -1.288 61.023 62.300 0.018 0.000 0.838 51 V CB 1.082 32.929 31.823 0.041 0.000 1.018 51 V HN 0.390 nan 8.190 nan 0.000 0.432 52 R N 3.778 124.198 120.500 -0.134 0.000 2.740 52 R HA 0.115 4.451 4.340 -0.006 0.000 0.263 52 R C 0.211 176.259 176.300 -0.420 0.000 0.997 52 R CA 0.175 55.943 56.100 -0.553 0.000 1.108 52 R CB -0.157 29.519 30.300 -1.040 0.000 0.969 52 R HN 0.580 nan 8.270 nan 0.000 0.431 53 F N -2.243 117.687 119.950 -0.033 0.000 3.091 53 F HA -0.266 4.258 4.527 -0.006 0.000 0.288 53 F C 0.132 175.944 175.800 0.020 0.000 0.907 53 F CA 0.524 58.513 58.000 -0.019 0.000 1.028 53 F CB -1.383 37.585 39.000 -0.054 0.000 1.022 53 F HN 0.438 nan 8.300 nan 0.000 0.665 54 R N 0.552 121.114 120.500 0.104 0.000 2.787 54 R HA 0.897 5.234 4.340 -0.006 0.000 0.271 54 R C 0.638 176.990 176.300 0.087 0.000 0.993 54 R CA -0.330 55.834 56.100 0.106 0.000 0.993 54 R CB 1.592 31.939 30.300 0.077 0.000 1.155 54 R HN 0.584 nan 8.270 nan 0.000 0.486 55 G N -0.868 107.987 108.800 0.091 0.000 2.375 55 G HA2 0.365 4.321 3.960 -0.006 0.000 0.663 55 G HA3 0.365 4.321 3.960 -0.006 0.000 0.663 55 G C -0.095 174.862 174.900 0.096 0.000 1.391 55 G CA 0.136 45.285 45.100 0.080 0.000 0.949 55 G HN 0.937 nan 8.290 nan 0.000 0.646 56 G N -0.614 108.239 108.800 0.088 0.000 2.584 56 G HA2 0.464 4.421 3.960 -0.006 0.000 0.229 56 G HA3 0.464 4.421 3.960 -0.006 0.000 0.229 56 G C 1.506 176.482 174.900 0.127 0.000 1.320 56 G CA 1.513 46.675 45.100 0.104 0.000 0.891 56 G HN 3.249 nan 8.290 nan 0.000 0.573 57 G N -1.884 107.020 108.800 0.173 0.000 2.757 57 G HA2 0.247 4.204 3.960 -0.006 0.000 0.686 57 G HA3 0.247 4.204 3.960 -0.006 0.000 0.686 57 G C -0.079 174.932 174.900 0.184 0.000 1.452 57 G CA 0.941 46.167 45.100 0.212 0.000 0.922 57 G HN 2.269 nan 8.290 nan 0.000 0.588 58 H N 0.601 119.729 119.070 0.096 0.000 3.038 58 H HA 0.320 4.872 4.556 -0.006 0.000 0.338 58 H C 1.212 176.571 175.328 0.052 0.000 1.041 58 H CA 1.130 57.206 56.048 0.047 0.000 1.394 58 H CB 0.621 30.403 29.762 0.033 0.000 1.357 58 H HN 0.807 nan 8.280 nan 0.000 0.600 59 K N 2.698 122.892 120.400 -0.343 0.000 2.485 59 K HA 0.072 4.389 4.320 -0.006 0.000 0.277 59 K C -0.431 176.153 176.600 -0.027 0.000 0.990 59 K CA 0.200 56.375 56.287 -0.187 0.000 0.994 59 K CB 0.437 32.784 32.500 -0.256 0.000 0.906 59 K HN 0.674 nan 8.250 nan 0.000 0.488 60 R N 4.275 124.803 120.500 0.046 0.000 2.538 60 R HA 0.326 4.663 4.340 -0.006 0.000 0.292 60 R C -1.567 174.794 176.300 0.101 0.000 1.008 60 R CA -0.831 55.335 56.100 0.111 0.000 0.896 60 R CB 0.776 31.154 30.300 0.130 0.000 1.187 60 R HN 0.452 nan 8.270 nan 0.000 0.440 61 L N 4.762 126.049 121.223 0.108 0.000 2.289 61 L HA 0.297 4.634 4.340 -0.006 0.000 0.285 61 L C -0.821 176.127 176.870 0.128 0.000 1.049 61 L CA -0.418 54.486 54.840 0.108 0.000 0.804 61 L CB 0.945 43.055 42.059 0.084 0.000 1.195 61 L HN 0.652 nan 8.230 nan 0.000 0.428 62 Y N 4.598 124.914 120.300 0.026 0.000 2.393 62 Y HA 0.337 4.884 4.550 -0.006 0.000 0.338 62 Y C 0.029 175.940 175.900 0.018 0.000 1.029 62 Y CA -0.424 57.684 58.100 0.014 0.000 1.239 62 Y CB 0.457 38.924 38.460 0.010 0.000 1.170 62 Y HN 0.535 nan 8.280 nan 0.000 0.515 63 R N 6.691 126.798 120.500 -0.655 0.000 2.254 63 R HA 0.389 4.725 4.340 -0.006 0.000 0.318 63 R C -0.710 174.992 176.300 -0.997 0.000 1.031 63 R CA -0.503 55.282 56.100 -0.525 0.000 0.905 63 R CB 1.049 31.100 30.300 -0.415 0.000 1.050 63 R HN 0.806 nan 8.270 nan 0.000 0.456 64 I N 4.893 125.191 120.570 -0.454 0.000 2.519 64 I HA 0.303 4.469 4.170 -0.006 0.000 0.287 64 I C -0.447 175.594 176.117 -0.126 0.000 1.047 64 I CA -0.536 60.645 61.300 -0.198 0.000 1.381 64 I CB 0.597 38.676 38.000 0.131 0.000 1.417 64 I HN 0.562 nan 8.210 nan 0.000 0.540 65 I N 3.888 124.300 120.570 -0.263 0.000 2.802 65 I HA 0.405 4.572 4.170 -0.006 0.000 0.298 65 I C -1.123 174.695 176.117 -0.498 0.000 1.176 65 I CA -0.920 60.181 61.300 -0.332 0.000 1.025 65 I CB 1.288 39.023 38.000 -0.441 0.000 1.243 65 I HN 0.443 nan 8.210 nan 0.000 0.424 66 D N 4.018 124.283 120.400 -0.226 0.000 2.358 66 D HA 0.237 4.873 4.640 -0.006 0.000 0.258 66 D C -0.517 175.769 176.300 -0.022 0.000 1.223 66 D CA 0.162 54.083 54.000 -0.131 0.000 0.886 66 D CB 0.164 40.946 40.800 -0.030 0.000 1.120 66 D HN 0.373 nan 8.370 nan 0.000 0.482 67 F N 3.539 123.428 119.950 -0.102 0.000 2.708 67 F HA 0.207 4.731 4.527 -0.006 0.000 0.300 67 F C 0.145 175.801 175.800 -0.240 0.000 1.118 67 F CA -0.337 57.597 58.000 -0.110 0.000 1.307 67 F CB -0.026 38.941 39.000 -0.055 0.000 0.986 67 F HN 0.393 nan 8.300 nan 0.000 0.522 68 K N -0.636 119.611 120.400 -0.255 0.000 2.739 68 K HA 0.261 4.577 4.320 -0.006 0.000 0.288 68 K C 0.208 176.269 176.600 -0.897 0.000 1.142 68 K CA -0.500 55.278 56.287 -0.849 0.000 1.060 68 K CB 0.874 32.495 32.500 -1.465 0.000 1.338 68 K HN 0.043 nan 8.250 nan 0.000 0.514 69 R N 1.459 121.659 120.500 -0.500 0.000 2.323 69 R HA -0.004 4.333 4.340 -0.006 0.000 0.198 69 R C 0.517 176.672 176.300 -0.241 0.000 0.988 69 R CA 0.804 56.755 56.100 -0.248 0.000 1.041 69 R CB 0.001 30.302 30.300 0.001 0.000 0.926 69 R HN 0.742 nan 8.270 nan 0.000 0.476 70 W N 0.390 121.539 121.300 -0.251 0.000 2.848 70 W HA 0.026 4.682 4.660 -0.006 0.000 0.241 70 W C 0.446 176.842 176.519 -0.205 0.000 1.289 70 W CA -0.529 56.600 57.345 -0.361 0.000 1.396 70 W CB -0.398 28.646 29.460 -0.693 0.000 1.138 70 W HN -0.063 nan 8.180 nan 0.000 0.677 71 D N 1.316 121.721 120.400 0.008 0.000 2.123 71 D HA -0.153 4.483 4.640 -0.006 0.000 0.196 71 D C 0.465 176.758 176.300 -0.013 0.000 0.992 71 D CA 1.446 55.474 54.000 0.048 0.000 0.833 71 D CB -0.075 40.659 40.800 -0.109 0.000 0.954 71 D HN 0.297 nan 8.370 nan 0.000 0.455 72 K N 1.220 121.578 120.400 -0.070 0.000 2.499 72 K HA 0.289 4.605 4.320 -0.006 0.000 0.215 72 K C -0.807 175.802 176.600 0.015 0.000 1.041 72 K CA -0.303 55.925 56.287 -0.098 0.000 1.031 72 K CB 2.020 34.327 32.500 -0.320 0.000 1.479 72 K HN -0.165 nan 8.250 nan 0.000 0.518 73 V N 0.586 120.523 119.914 0.038 0.000 2.715 73 V HA 0.146 4.263 4.120 -0.006 0.000 0.299 73 V C 1.551 177.682 176.094 0.063 0.000 1.054 73 V CA 0.430 62.771 62.300 0.068 0.000 1.077 73 V CB 0.841 32.692 31.823 0.047 0.000 0.972 73 V HN 1.027 nan 8.190 nan 0.000 0.484 74 G N 3.752 112.601 108.800 0.082 0.000 2.196 74 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.268 74 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.268 74 G C 0.204 175.152 174.900 0.080 0.000 0.975 74 G CA 0.251 45.393 45.100 0.070 0.000 0.648 74 G HN 0.591 nan 8.290 nan 0.000 0.538 75 I N 3.063 123.694 120.570 0.102 0.000 2.281 75 I HA 0.241 4.407 4.170 -0.006 0.000 0.293 75 I C -1.695 174.565 176.117 0.238 0.000 1.085 75 I CA -2.080 59.301 61.300 0.136 0.000 1.257 75 I CB 0.512 38.562 38.000 0.084 0.000 1.430 75 I HN 0.009 nan 8.210 nan 0.000 0.489 76 P HA 0.421 nan 4.420 nan 0.000 0.277 76 P C -0.874 176.492 177.300 0.110 0.000 1.240 76 P CA -0.278 62.897 63.100 0.124 0.000 0.798 76 P CB 2.285 34.030 31.700 0.075 0.000 0.979 77 A N 1.767 124.565 122.820 -0.037 0.000 2.556 77 A HA 0.621 4.938 4.320 -0.006 0.000 0.294 77 A C -0.794 176.694 177.584 -0.159 0.000 1.091 77 A CA -0.756 51.154 52.037 -0.211 0.000 0.704 77 A CB 1.707 20.183 19.000 -0.874 0.000 1.300 77 A HN 0.557 nan 8.150 nan 0.000 0.406 78 K N 0.940 121.270 120.400 -0.117 0.000 2.156 78 K HA 0.626 4.943 4.320 -0.006 0.000 0.250 78 K C -1.092 175.419 176.600 -0.148 0.000 0.955 78 K CA -0.489 55.741 56.287 -0.094 0.000 0.855 78 K CB 1.630 34.104 32.500 -0.044 0.000 1.101 78 K HN 0.441 nan 8.250 nan 0.000 0.434 79 V N 4.066 123.905 119.914 -0.124 0.000 2.397 79 V HA 0.056 4.173 4.120 -0.006 0.000 0.262 79 V C 1.205 177.194 176.094 -0.174 0.000 1.047 79 V CA 0.206 62.433 62.300 -0.122 0.000 1.003 79 V CB 0.117 31.896 31.823 -0.074 0.000 1.037 79 V HN 0.965 nan 8.190 nan 0.000 0.480 80 A N 4.484 127.159 122.820 -0.242 0.000 1.855 80 A HA 0.612 4.928 4.320 -0.006 0.000 0.213 80 A C 1.086 178.561 177.584 -0.182 0.000 1.195 80 A CA 1.257 53.061 52.037 -0.389 0.000 0.610 80 A CB 0.006 18.723 19.000 -0.470 0.000 0.837 80 A HN 1.451 nan 8.150 nan 0.000 0.444 81 A N -2.150 120.616 122.820 -0.089 0.000 2.489 81 A HA 0.520 4.836 4.320 -0.006 0.000 0.293 81 A C -1.365 176.221 177.584 0.002 0.000 1.004 81 A CA -0.610 51.406 52.037 -0.035 0.000 0.626 81 A CB -0.240 18.748 19.000 -0.020 0.000 1.345 81 A HN 0.412 nan 8.150 nan 0.000 0.447 82 I N 1.199 121.773 120.570 0.006 0.000 2.336 82 I HA 0.448 4.615 4.170 -0.006 0.000 0.292 82 I C 0.237 176.364 176.117 0.017 0.000 0.991 82 I CA -0.219 61.085 61.300 0.008 0.000 1.227 82 I CB 1.329 39.333 38.000 0.007 0.000 1.366 82 I HN 0.689 nan 8.210 nan 0.000 0.466 83 E N 4.082 124.278 120.200 -0.006 0.000 2.334 83 E HA 0.343 4.689 4.350 -0.006 0.000 0.256 83 E C -1.510 175.097 176.600 0.012 0.000 0.958 83 E CA -0.925 55.480 56.400 0.008 0.000 0.821 83 E CB 2.134 31.828 29.700 -0.010 0.000 1.269 83 E HN 0.494 nan 8.360 nan 0.000 0.413 84 Y N 1.396 121.636 120.300 -0.100 0.000 2.326 84 Y HA 0.216 4.763 4.550 -0.006 0.000 0.337 84 Y C -0.900 174.920 175.900 -0.133 0.000 1.023 84 Y CA -0.413 57.624 58.100 -0.105 0.000 1.143 84 Y CB 0.989 39.367 38.460 -0.136 0.000 1.183 84 Y HN 0.304 nan 8.280 nan 0.000 0.485 85 D N 8.184 128.195 120.400 -0.648 0.000 2.391 85 D HA 0.298 4.935 4.640 -0.006 0.000 0.245 85 D C -2.339 173.517 176.300 -0.740 0.000 1.069 85 D CA -2.339 51.332 54.000 -0.548 0.000 0.831 85 D CB 2.739 43.291 40.800 -0.413 0.000 1.204 85 D HN 0.401 nan 8.370 nan 0.000 0.503 86 P HA 0.119 nan 4.420 nan 0.000 0.257 86 P C 0.007 177.254 177.300 -0.089 0.000 1.241 86 P CA 0.074 63.023 63.100 -0.252 0.000 0.816 86 P CB 0.620 32.343 31.700 0.039 0.000 1.150 87 N N 1.092 119.736 118.700 -0.093 0.000 2.238 87 N HA 0.083 4.820 4.740 -0.006 0.000 0.222 87 N C 0.548 176.051 175.510 -0.013 0.000 1.133 87 N CA 0.013 53.066 53.050 0.005 0.000 0.854 87 N CB 0.696 39.237 38.487 0.090 0.000 1.041 87 N HN 0.419 nan 8.380 nan 0.000 0.510 88 R N -1.634 118.812 120.500 -0.089 0.000 2.680 88 R HA 0.404 4.741 4.340 -0.006 0.000 0.269 88 R C 0.424 176.624 176.300 -0.167 0.000 1.026 88 R CA -0.628 55.416 56.100 -0.093 0.000 0.889 88 R CB 0.529 30.781 30.300 -0.080 0.000 1.241 88 R HN -0.155 nan 8.270 nan 0.000 0.463 89 S N 0.884 116.456 115.700 -0.212 0.000 2.356 89 S HA -0.107 4.360 4.470 -0.006 0.000 0.223 89 S C 1.409 175.779 174.600 -0.383 0.000 1.032 89 S CA 0.783 58.699 58.200 -0.473 0.000 1.005 89 S CB -0.518 62.316 63.200 -0.610 0.000 0.867 89 S HN 0.772 nan 8.310 nan 0.000 0.449 90 A N 2.406 125.079 122.820 -0.245 0.000 2.256 90 A HA 0.550 4.867 4.320 -0.006 0.000 0.276 90 A C 0.550 178.036 177.584 -0.164 0.000 1.259 90 A CA -0.404 51.527 52.037 -0.176 0.000 0.813 90 A CB 0.225 19.142 19.000 -0.139 0.000 1.200 90 A HN 0.445 nan 8.150 nan 0.000 0.506 91 R N -0.291 120.133 120.500 -0.126 0.000 2.561 91 R HA 0.420 4.756 4.340 -0.006 0.000 0.297 91 R C -0.662 175.562 176.300 -0.127 0.000 0.969 91 R CA -0.680 55.351 56.100 -0.116 0.000 0.879 91 R CB 1.654 31.931 30.300 -0.038 0.000 1.178 91 R HN 0.744 nan 8.270 nan 0.000 0.445 92 I N -0.530 119.934 120.570 -0.176 0.000 2.793 92 I HA 0.770 4.936 4.170 -0.006 0.000 0.313 92 I C -0.595 175.448 176.117 -0.123 0.000 0.998 92 I CA -0.719 60.467 61.300 -0.190 0.000 1.140 92 I CB 1.492 39.263 38.000 -0.382 0.000 1.327 92 I HN 0.633 nan 8.210 nan 0.000 0.491 93 A N 5.227 128.019 122.820 -0.047 0.000 2.374 93 A HA 0.720 5.036 4.320 -0.006 0.000 0.317 93 A C -1.058 176.621 177.584 0.157 0.000 1.094 93 A CA -0.732 51.320 52.037 0.026 0.000 0.765 93 A CB 1.510 20.516 19.000 0.010 0.000 1.268 93 A HN 0.885 nan 8.150 nan 0.000 0.438 94 L N 1.942 123.257 121.223 0.154 0.000 2.309 94 L HA 0.644 4.980 4.340 -0.006 0.000 0.282 94 L C -1.451 175.426 176.870 0.011 0.000 1.036 94 L CA -0.894 54.048 54.840 0.170 0.000 0.806 94 L CB 1.309 43.459 42.059 0.153 0.000 1.220 94 L HN 0.699 nan 8.230 nan 0.000 0.429 95 L N 2.688 123.901 121.223 -0.017 0.000 2.333 95 L HA 0.484 4.821 4.340 -0.006 0.000 0.269 95 L C -0.746 176.152 176.870 0.046 0.000 1.010 95 L CA -0.724 54.046 54.840 -0.116 0.000 0.818 95 L CB 1.079 42.933 42.059 -0.341 0.000 1.306 95 L HN 0.339 nan 8.230 nan 0.000 0.430 96 H N 0.997 119.970 119.070 -0.163 0.000 2.724 96 H HA 0.395 4.947 4.556 -0.006 0.000 0.278 96 H C -1.064 174.216 175.328 -0.080 0.000 1.159 96 H CA -0.843 55.160 56.048 -0.076 0.000 1.254 96 H CB -0.101 29.635 29.762 -0.044 0.000 1.412 96 H HN 0.398 nan 8.280 nan 0.000 0.488 97 Y N 1.350 121.694 120.300 0.072 0.000 2.425 97 Y HA -0.072 4.475 4.550 -0.006 0.000 0.331 97 Y C 1.778 177.694 175.900 0.026 0.000 1.157 97 Y CA -0.094 58.031 58.100 0.041 0.000 1.372 97 Y CB 0.784 39.253 38.460 0.015 0.000 1.253 97 Y HN 0.353 nan 8.280 nan 0.000 0.536 98 V N 2.001 122.020 119.914 0.175 0.000 2.660 98 V HA -0.325 3.792 4.120 -0.006 0.000 0.257 98 V C 1.995 178.141 176.094 0.086 0.000 1.088 98 V CA 2.105 64.467 62.300 0.103 0.000 1.106 98 V CB -0.427 31.448 31.823 0.086 0.000 0.686 98 V HN 0.891 nan 8.190 nan 0.000 0.481 99 D N 0.361 120.831 120.400 0.116 0.000 2.106 99 D HA -0.088 4.548 4.640 -0.006 0.000 0.194 99 D C 1.770 178.090 176.300 0.034 0.000 0.988 99 D CA 2.494 56.531 54.000 0.062 0.000 0.845 99 D CB 0.023 40.845 40.800 0.036 0.000 0.990 99 D HN 0.480 nan 8.370 nan 0.000 0.448 100 G N 0.180 109.006 108.800 0.043 0.000 3.259 100 G HA2 -0.140 3.816 3.960 -0.006 0.000 0.217 100 G HA3 -0.140 3.816 3.960 -0.006 0.000 0.217 100 G C 0.167 175.060 174.900 -0.011 0.000 0.993 100 G CA 0.280 45.375 45.100 -0.008 0.000 0.836 100 G HN 0.481 nan 8.290 nan 0.000 0.514 101 E N 1.109 121.319 120.200 0.018 0.000 2.373 101 E HA 0.530 4.876 4.350 -0.006 0.000 0.263 101 E C -0.375 176.298 176.600 0.122 0.000 1.073 101 E CA -0.156 56.252 56.400 0.013 0.000 0.894 101 E CB 0.508 30.170 29.700 -0.063 0.000 1.008 101 E HN 0.167 nan 8.360 nan 0.000 0.420 102 K N 3.290 123.727 120.400 0.063 0.000 2.270 102 K HA 0.480 4.797 4.320 -0.006 0.000 0.255 102 K C -0.516 176.120 176.600 0.060 0.000 0.936 102 K CA -0.668 55.668 56.287 0.082 0.000 0.809 102 K CB 1.784 34.265 32.500 -0.030 0.000 1.131 102 K HN 0.445 nan 8.250 nan 0.000 0.427 103 R N 1.383 121.965 120.500 0.136 0.000 2.799 103 R HA 0.351 4.688 4.340 -0.006 0.000 0.270 103 R C -1.235 175.085 176.300 0.034 0.000 1.010 103 R CA -1.072 55.063 56.100 0.058 0.000 0.916 103 R CB 1.093 31.519 30.300 0.210 0.000 1.228 103 R HN 0.383 nan 8.270 nan 0.000 0.469 104 Y N 1.180 121.487 120.300 0.011 0.000 2.341 104 Y HA 0.418 4.964 4.550 -0.006 0.000 0.340 104 Y C -0.015 175.856 175.900 -0.048 0.000 0.997 104 Y CA -1.005 57.069 58.100 -0.044 0.000 1.149 104 Y CB 0.820 39.218 38.460 -0.103 0.000 1.171 104 Y HN 0.383 nan 8.280 nan 0.000 0.494 105 I N 5.113 125.785 120.570 0.171 0.000 2.545 105 I HA 0.429 4.595 4.170 -0.006 0.000 0.292 105 I C -0.561 175.585 176.117 0.048 0.000 1.040 105 I CA -1.098 60.263 61.300 0.101 0.000 1.068 105 I CB 1.419 39.485 38.000 0.110 0.000 1.251 105 I HN 0.561 nan 8.210 nan 0.000 0.424 106 I N 7.855 128.469 120.570 0.073 0.000 2.664 106 I HA 0.300 4.467 4.170 -0.006 0.000 0.284 106 I C 0.184 176.297 176.117 -0.007 0.000 1.154 106 I CA -0.054 61.260 61.300 0.024 0.000 1.402 106 I CB 0.358 38.421 38.000 0.105 0.000 1.395 106 I HN 0.801 nan 8.210 nan 0.000 0.545 107 A N 9.981 132.770 122.820 -0.051 0.000 2.451 107 A HA 0.453 4.769 4.320 -0.006 0.000 0.266 107 A C -2.258 175.264 177.584 -0.105 0.000 1.119 107 A CA -1.104 50.903 52.037 -0.051 0.000 0.786 107 A CB -0.416 18.559 19.000 -0.042 0.000 1.061 107 A HN 0.698 nan 8.150 nan 0.000 0.503 108 P HA 0.213 nan 4.420 nan 0.000 0.278 108 P C -0.545 176.718 177.300 -0.061 0.000 1.266 108 P CA -0.444 62.561 63.100 -0.158 0.000 0.807 108 P CB 0.729 32.371 31.700 -0.095 0.000 1.094 109 D N -1.120 119.252 120.400 -0.047 0.000 2.400 109 D HA 0.300 4.937 4.640 -0.006 0.000 0.238 109 D C 1.631 177.933 176.300 0.005 0.000 1.157 109 D CA 1.996 55.987 54.000 -0.015 0.000 0.889 109 D CB -0.131 40.665 40.800 -0.007 0.000 1.199 109 D HN 0.688 nan 8.370 nan 0.000 0.436 110 G N 2.137 110.941 108.800 0.006 0.000 2.562 110 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.241 110 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.241 110 G C 0.456 175.361 174.900 0.009 0.000 1.120 110 G CA 0.215 45.321 45.100 0.011 0.000 0.673 110 G HN 0.554 nan 8.290 nan 0.000 0.519 111 L N 1.714 122.943 121.223 0.010 0.000 2.559 111 L HA 0.285 4.622 4.340 -0.006 0.000 0.274 111 L C 0.505 177.375 176.870 0.000 0.000 1.205 111 L CA 1.321 56.166 54.840 0.008 0.000 0.907 111 L CB 0.431 42.496 42.059 0.010 0.000 1.153 111 L HN 0.604 nan 8.230 nan 0.000 0.490 112 Q N 2.348 122.146 119.800 -0.003 0.000 2.433 112 Q HA 0.424 4.761 4.340 -0.006 0.000 0.279 112 Q C -0.724 175.266 176.000 -0.017 0.000 1.105 112 Q CA -0.915 54.883 55.803 -0.007 0.000 0.815 112 Q CB 2.733 31.469 28.738 -0.003 0.000 1.403 112 Q HN 0.435 nan 8.270 nan 0.000 0.435 113 V N 1.190 121.090 119.914 -0.022 0.000 2.673 113 V HA 0.251 4.367 4.120 -0.006 0.000 0.303 113 V C 1.204 177.278 176.094 -0.033 0.000 1.046 113 V CA 1.788 64.066 62.300 -0.037 0.000 1.126 113 V CB 0.446 32.245 31.823 -0.040 0.000 0.934 113 V HN 1.109 nan 8.190 nan 0.000 0.487 114 G N 3.186 111.960 108.800 -0.043 0.000 2.184 114 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.206 114 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.206 114 G C -0.004 174.881 174.900 -0.025 0.000 0.995 114 G CA -0.005 45.076 45.100 -0.031 0.000 0.651 114 G HN 0.621 nan 8.290 nan 0.000 0.511 115 Q N -0.468 119.315 119.800 -0.028 0.000 2.195 115 Q HA 0.700 5.036 4.340 -0.006 0.000 0.250 115 Q C -0.246 175.737 176.000 -0.029 0.000 0.988 115 Q CA -0.626 55.165 55.803 -0.020 0.000 0.911 115 Q CB 1.418 30.147 28.738 -0.014 0.000 1.258 115 Q HN 0.293 nan 8.270 nan 0.000 0.475 116 Q N 1.323 121.112 119.800 -0.019 0.000 2.269 116 Q HA 0.451 4.788 4.340 -0.006 0.000 0.263 116 Q C -1.928 174.065 176.000 -0.011 0.000 0.983 116 Q CA -0.368 55.420 55.803 -0.024 0.000 0.777 116 Q CB 2.054 30.785 28.738 -0.011 0.000 1.273 116 Q HN 0.527 nan 8.270 nan 0.000 0.440 117 V N 3.755 123.657 119.914 -0.021 0.000 2.966 117 V HA 0.909 5.026 4.120 -0.006 0.000 0.317 117 V C -1.216 174.898 176.094 0.033 0.000 1.070 117 V CA -0.194 62.111 62.300 0.007 0.000 1.008 117 V CB 1.867 33.696 31.823 0.010 0.000 1.070 117 V HN 0.649 nan 8.190 nan 0.000 0.457 118 V N 3.765 123.719 119.914 0.067 0.000 3.242 118 V HA 0.950 5.066 4.120 -0.006 0.000 0.298 118 V C -0.330 175.839 176.094 0.126 0.000 1.352 118 V CA 0.093 62.457 62.300 0.107 0.000 1.052 118 V CB 1.884 33.761 31.823 0.090 0.000 1.101 118 V HN 1.662 nan 8.190 nan 0.000 0.446 119 A N 2.104 125.021 122.820 0.162 0.000 2.373 119 A HA 1.083 5.399 4.320 -0.006 0.000 0.291 119 A C 0.404 178.107 177.584 0.199 0.000 1.171 119 A CA -0.206 51.962 52.037 0.219 0.000 0.922 119 A CB 1.040 20.194 19.000 0.255 0.000 1.400 119 A HN 2.861 nan 8.150 nan 0.000 0.474 120 G N -2.071 106.914 108.800 0.309 0.000 2.629 120 G HA2 0.075 4.032 3.960 -0.006 0.000 0.686 120 G HA3 0.075 4.032 3.960 -0.006 0.000 0.686 120 G C -2.568 172.337 174.900 0.008 0.000 1.232 120 G CA -0.204 45.007 45.100 0.186 0.000 0.803 120 G HN 0.493 nan 8.290 nan 0.000 0.638 121 P HA 0.069 nan 4.420 nan 0.000 0.234 121 P C 1.151 178.335 177.300 -0.193 0.000 1.167 121 P CA 1.681 64.537 63.100 -0.407 0.000 0.763 121 P CB 0.019 31.462 31.700 -0.428 0.000 0.835 122 D N -0.749 119.617 120.400 -0.058 0.000 2.271 122 D HA 0.052 4.689 4.640 -0.006 0.000 0.206 122 D C 0.727 177.037 176.300 0.016 0.000 0.967 122 D CA -0.090 53.915 54.000 0.007 0.000 0.867 122 D CB -1.132 39.682 40.800 0.023 0.000 0.960 122 D HN -0.038 nan 8.370 nan 0.000 0.509 123 A N 2.148 124.973 122.820 0.008 0.000 2.600 123 A HA 0.114 4.431 4.320 -0.006 0.000 0.253 123 A C -1.893 175.704 177.584 0.022 0.000 0.997 123 A CA -0.505 51.544 52.037 0.020 0.000 0.820 123 A CB -0.452 18.557 19.000 0.015 0.000 0.888 123 A HN 0.275 nan 8.150 nan 0.000 0.508 124 P HA 0.100 nan 4.420 nan 0.000 0.276 124 P C -0.184 177.131 177.300 0.025 0.000 1.243 124 P CA -0.384 62.733 63.100 0.029 0.000 0.768 124 P CB 0.615 32.332 31.700 0.028 0.000 0.856 125 I N 4.871 125.457 120.570 0.027 0.000 3.051 125 I HA -0.094 4.072 4.170 -0.006 0.000 0.290 125 I C 1.013 177.143 176.117 0.022 0.000 1.166 125 I CA 1.215 62.529 61.300 0.023 0.000 1.479 125 I CB -1.849 36.166 38.000 0.026 0.000 1.505 125 I HN 0.543 nan 8.210 nan 0.000 0.654 126 Q N 3.766 123.579 119.800 0.021 0.000 0.000 126 Q HA 0.204 4.540 4.340 -0.006 0.000 0.000 126 Q C -0.876 175.142 176.000 0.030 0.000 0.000 126 Q CA -0.849 54.968 55.803 0.024 0.000 0.000 126 Q CB 0.537 29.289 28.738 0.023 0.000 0.000 126 Q HN -0.029 nan 8.270 nan 0.000 0.000 127 V N 2.559 122.495 119.914 0.037 0.000 3.182 127 V HA -0.167 3.950 4.120 -0.006 0.000 0.271 127 V C 1.457 177.586 176.094 0.057 0.000 1.563 127 V CA 2.614 64.947 62.300 0.055 0.000 1.521 127 V CB -0.682 31.174 31.823 0.054 0.000 0.820 127 V HN 1.241 nan 8.190 nan 0.000 0.434 128 G N 4.390 113.240 108.800 0.082 0.000 3.700 128 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.211 128 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.211 128 G C 0.197 175.133 174.900 0.060 0.000 1.777 128 G CA 0.013 45.160 45.100 0.078 0.000 1.460 128 G HN 0.784 nan 8.290 nan 0.000 0.615 129 N N 2.197 120.924 118.700 0.045 0.000 2.187 129 N HA 0.373 5.109 4.740 -0.006 0.000 0.236 129 N C 0.201 175.729 175.510 0.029 0.000 1.244 129 N CA 1.451 54.528 53.050 0.044 0.000 0.850 129 N CB 0.445 38.952 38.487 0.033 0.000 1.090 129 N HN 1.538 nan 8.380 nan 0.000 0.450 130 A N 0.971 123.824 122.820 0.054 0.000 2.408 130 A HA 0.670 4.987 4.320 -0.006 0.000 0.295 130 A C -1.303 176.271 177.584 -0.016 0.000 1.040 130 A CA -0.595 51.477 52.037 0.059 0.000 0.707 130 A CB 0.879 19.990 19.000 0.186 0.000 1.235 130 A HN 0.383 nan 8.150 nan 0.000 0.418 131 L N 0.126 121.134 121.223 -0.358 0.000 2.720 131 L HA 0.684 5.020 4.340 -0.006 0.000 0.261 131 L C -3.036 173.229 176.870 -1.008 0.000 1.046 131 L CA -2.340 51.983 54.840 -0.862 0.000 0.886 131 L CB 0.411 42.221 42.059 -0.415 0.000 1.493 131 L HN 0.266 nan 8.230 nan 0.000 0.407 132 P HA 0.303 nan 4.420 nan 0.000 0.271 132 P C 1.067 178.318 177.300 -0.081 0.000 1.220 132 P CA -0.198 62.639 63.100 -0.438 0.000 0.768 132 P CB 0.586 32.128 31.700 -0.263 0.000 0.848 133 L N 3.509 124.733 121.223 0.002 0.000 1.997 133 L HA -0.332 4.004 4.340 -0.006 0.000 0.227 133 L C 2.441 179.383 176.870 0.120 0.000 1.087 133 L CA 2.195 57.069 54.840 0.056 0.000 0.797 133 L CB -0.995 41.107 42.059 0.071 0.000 0.902 133 L HN 0.492 nan 8.230 nan 0.000 0.441 134 R N -0.728 119.878 120.500 0.176 0.000 2.407 134 R HA -0.201 4.136 4.340 -0.006 0.000 0.241 134 R C 1.261 177.596 176.300 0.060 0.000 1.180 134 R CA 1.707 57.881 56.100 0.123 0.000 1.048 134 R CB -0.691 29.683 30.300 0.123 0.000 0.847 134 R HN 0.293 nan 8.270 nan 0.000 0.488 135 F N -0.044 119.876 119.950 -0.050 0.000 2.682 135 F HA 0.368 4.891 4.527 -0.006 0.000 0.308 135 F C 0.222 175.996 175.800 -0.043 0.000 1.093 135 F CA -1.249 56.724 58.000 -0.046 0.000 1.244 135 F CB 0.420 39.383 39.000 -0.061 0.000 1.052 135 F HN -0.141 nan 8.300 nan 0.000 0.573 136 I N 2.452 123.094 120.570 0.121 0.000 2.352 136 I HA 0.250 4.417 4.170 -0.006 0.000 0.290 136 I C -2.114 174.020 176.117 0.028 0.000 1.036 136 I CA -2.477 58.857 61.300 0.056 0.000 1.336 136 I CB 0.185 38.203 38.000 0.030 0.000 1.407 136 I HN -0.194 nan 8.210 nan 0.000 0.497 137 P HA -0.075 nan 4.420 nan 0.000 0.260 137 P C -0.294 177.011 177.300 0.009 0.000 1.172 137 P CA -0.017 63.089 63.100 0.011 0.000 0.760 137 P CB 0.273 31.982 31.700 0.014 0.000 0.773 138 V N 4.428 124.344 119.914 0.002 0.000 2.540 138 V HA 0.288 4.404 4.120 -0.006 0.000 0.297 138 V C 1.346 177.444 176.094 0.007 0.000 1.024 138 V CA 1.945 64.248 62.300 0.004 0.000 1.105 138 V CB -0.506 31.317 31.823 -0.000 0.000 0.938 138 V HN 0.977 nan 8.190 nan 0.000 0.482 139 G N 3.580 112.385 108.800 0.009 0.000 2.184 139 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.206 139 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.206 139 G C 0.224 175.131 174.900 0.013 0.000 0.995 139 G CA 0.188 45.294 45.100 0.010 0.000 0.651 139 G HN 1.552 nan 8.290 nan 0.000 0.511 140 T N -0.270 114.292 114.554 0.014 0.000 2.897 140 T HA 0.658 5.005 4.350 -0.006 0.000 0.294 140 T C 0.868 175.579 174.700 0.019 0.000 1.004 140 T CA -0.070 62.040 62.100 0.016 0.000 1.106 140 T CB 2.173 71.050 68.868 0.015 0.000 0.949 140 T HN 1.678 nan 8.240 nan 0.000 0.520 141 V N 1.333 121.262 119.914 0.026 0.000 3.003 141 V HA 0.817 4.934 4.120 -0.006 0.000 0.305 141 V C 0.175 176.289 176.094 0.034 0.000 1.078 141 V CA -0.615 61.706 62.300 0.033 0.000 1.083 141 V CB 1.032 32.882 31.823 0.044 0.000 1.039 141 V HN 0.981 nan 8.190 nan 0.000 0.481 142 V N 3.339 123.276 119.914 0.037 0.000 3.242 142 V HA 0.640 4.757 4.120 -0.006 0.000 0.298 142 V C -0.972 175.148 176.094 0.043 0.000 1.352 142 V CA -0.201 62.102 62.300 0.005 0.000 1.052 142 V CB 2.275 34.075 31.823 -0.039 0.000 1.101 142 V HN 1.507 nan 8.190 nan 0.000 0.446 143 H N 2.406 121.483 119.070 0.012 0.000 2.927 143 H HA 0.784 5.336 4.556 -0.006 0.000 0.316 143 H C 0.256 175.584 175.328 0.001 0.000 1.403 143 H CA -0.402 55.647 56.048 0.003 0.000 1.288 143 H CB 1.587 31.349 29.762 0.001 0.000 1.944 143 H HN 2.027 nan 8.280 nan 0.000 0.629 144 A N 0.425 123.319 122.820 0.124 0.000 2.362 144 A HA -0.111 4.205 4.320 -0.006 0.000 0.290 144 A C -0.122 177.438 177.584 -0.041 0.000 1.441 144 A CA 0.791 52.839 52.037 0.018 0.000 0.743 144 A CB -2.520 16.519 19.000 0.066 0.000 1.125 144 A HN 0.476 nan 8.150 nan 0.000 0.378 145 V N 0.791 120.690 119.914 -0.025 0.000 3.036 145 V HA 0.385 4.501 4.120 -0.006 0.000 0.308 145 V C 0.886 176.987 176.094 0.012 0.000 1.070 145 V CA -0.535 61.766 62.300 0.001 0.000 1.056 145 V CB 1.540 33.368 31.823 0.009 0.000 1.084 145 V HN 0.694 nan 8.190 nan 0.000 0.471 146 E N 0.563 120.803 120.200 0.066 0.000 2.248 146 E HA 0.276 4.623 4.350 -0.006 0.000 0.272 146 E C 0.194 176.834 176.600 0.067 0.000 1.008 146 E CA -0.660 55.791 56.400 0.084 0.000 0.856 146 E CB 1.736 31.542 29.700 0.176 0.000 1.120 146 E HN 0.440 nan 8.360 nan 0.000 0.397 147 L N 1.327 122.582 121.223 0.053 0.000 2.168 147 L HA 0.097 4.433 4.340 -0.006 0.000 0.203 147 L C 0.155 177.056 176.870 0.053 0.000 1.078 147 L CA 1.577 56.438 54.840 0.036 0.000 0.780 147 L CB 0.331 42.403 42.059 0.022 0.000 0.939 147 L HN 0.486 nan 8.230 nan 0.000 0.451 148 E N -0.037 120.206 120.200 0.073 0.000 2.317 148 E HA 0.324 4.670 4.350 -0.006 0.000 0.270 148 E C -2.504 174.149 176.600 0.089 0.000 0.885 148 E CA -2.310 54.133 56.400 0.072 0.000 0.760 148 E CB 1.916 31.650 29.700 0.057 0.000 1.227 148 E HN -0.112 nan 8.360 nan 0.000 0.434 149 P HA -0.038 nan 4.420 nan 0.000 0.268 149 P C -0.481 176.830 177.300 0.019 0.000 1.204 149 P CA 0.009 63.126 63.100 0.027 0.000 0.768 149 P CB 0.572 32.207 31.700 -0.109 0.000 0.842 150 K N 1.094 121.537 120.400 0.072 0.000 3.274 150 K HA -0.171 4.145 4.320 -0.006 0.000 0.300 150 K C 0.885 177.655 176.600 0.283 0.000 1.230 150 K CA 1.167 57.527 56.287 0.122 0.000 0.884 150 K CB -1.799 30.591 32.500 -0.183 0.000 1.242 150 K HN 0.639 nan 8.250 nan 0.000 0.467 151 K N -0.130 120.423 120.400 0.256 0.000 2.214 151 K HA 0.198 4.515 4.320 -0.006 0.000 0.201 151 K C 1.086 177.793 176.600 0.179 0.000 1.049 151 K CA 0.908 57.299 56.287 0.173 0.000 0.978 151 K CB 0.666 33.231 32.500 0.108 0.000 0.842 151 K HN 0.335 nan 8.250 nan 0.000 0.474 152 G N 0.947 109.865 108.800 0.197 0.000 2.406 152 G HA2 0.189 4.145 3.960 -0.006 0.000 0.680 152 G HA3 0.189 4.145 3.960 -0.006 0.000 0.680 152 G C -1.338 173.569 174.900 0.012 0.000 1.338 152 G CA -0.595 44.546 45.100 0.067 0.000 0.941 152 G HN 0.302 nan 8.290 nan 0.000 0.633 153 A N -0.168 122.608 122.820 -0.073 0.000 2.407 153 A HA 0.788 5.105 4.320 -0.006 0.000 0.248 153 A C 0.952 178.386 177.584 -0.249 0.000 1.082 153 A CA 1.088 53.033 52.037 -0.153 0.000 0.785 153 A CB 0.628 19.498 19.000 -0.217 0.000 1.020 153 A HN 1.081 nan 8.150 nan 0.000 0.489 154 K N 0.296 120.581 120.400 -0.191 0.000 2.648 154 K HA 0.169 4.485 4.320 -0.006 0.000 0.194 154 K C -0.925 175.602 176.600 -0.121 0.000 1.721 154 K CA -0.134 56.051 56.287 -0.171 0.000 1.183 154 K CB 0.073 32.523 32.500 -0.083 0.000 1.618 154 K HN 0.483 nan 8.250 nan 0.000 0.595 155 L N 0.930 122.107 121.223 -0.078 0.000 2.334 155 L HA 0.625 4.961 4.340 -0.006 0.000 0.275 155 L C 0.125 176.980 176.870 -0.025 0.000 1.036 155 L CA -0.268 54.548 54.840 -0.041 0.000 0.807 155 L CB 1.331 43.381 42.059 -0.015 0.000 1.231 155 L HN 0.274 nan 8.230 nan 0.000 0.438 156 A N 2.211 125.028 122.820 -0.004 0.000 2.839 156 A HA -0.167 4.149 4.320 -0.006 0.000 0.290 156 A C 0.833 178.433 177.584 0.028 0.000 1.436 156 A CA 0.969 53.023 52.037 0.029 0.000 0.731 156 A CB -1.756 17.287 19.000 0.072 0.000 1.068 156 A HN 0.831 nan 8.150 nan 0.000 0.457 157 R N -0.813 119.676 120.500 -0.019 0.000 2.549 157 R HA 0.512 4.849 4.340 -0.006 0.000 0.344 157 R C 0.767 177.043 176.300 -0.041 0.000 0.979 157 R CA 0.401 56.479 56.100 -0.037 0.000 1.140 157 R CB 0.608 30.856 30.300 -0.087 0.000 1.377 157 R HN 1.112 nan 8.270 nan 0.000 0.541 158 A N 1.537 124.335 122.820 -0.037 0.000 2.257 158 A HA 0.717 5.033 4.320 -0.006 0.000 0.289 158 A C 0.167 177.703 177.584 -0.080 0.000 1.095 158 A CA -0.426 51.580 52.037 -0.053 0.000 0.836 158 A CB 0.332 19.321 19.000 -0.019 0.000 1.111 158 A HN 0.290 nan 8.150 nan 0.000 0.497 159 A N -0.504 122.239 122.820 -0.127 0.000 2.522 159 A HA 0.475 4.791 4.320 -0.006 0.000 0.256 159 A C 1.460 179.015 177.584 -0.048 0.000 1.086 159 A CA 0.713 52.674 52.037 -0.126 0.000 0.763 159 A CB -1.215 17.651 19.000 -0.223 0.000 1.024 159 A HN 2.707 nan 8.150 nan 0.000 0.502 160 G N 2.267 111.037 108.800 -0.050 0.000 2.159 160 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.256 160 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.256 160 G C 0.536 175.432 174.900 -0.007 0.000 0.977 160 G CA 1.169 46.258 45.100 -0.018 0.000 0.652 160 G HN 1.995 nan 8.290 nan 0.000 0.531 161 T N -1.749 112.797 114.554 -0.014 0.000 2.897 161 T HA 0.893 5.239 4.350 -0.006 0.000 0.278 161 T C 0.146 174.859 174.700 0.022 0.000 0.981 161 T CA 0.669 62.773 62.100 0.006 0.000 0.973 161 T CB 2.312 71.183 68.868 0.006 0.000 1.092 161 T HN 2.084 nan 8.240 nan 0.000 0.543 162 S N -1.112 114.610 115.700 0.037 0.000 2.707 162 S HA 0.619 5.085 4.470 -0.006 0.000 0.270 162 S C -1.209 173.418 174.600 0.044 0.000 1.031 162 S CA -0.807 57.429 58.200 0.059 0.000 0.866 162 S CB 0.360 63.604 63.200 0.073 0.000 1.114 162 S HN 1.794 nan 8.310 nan 0.000 0.465 163 A N 0.430 123.278 122.820 0.047 0.000 2.423 163 A HA 0.893 5.209 4.320 -0.006 0.000 0.304 163 A C -0.849 176.751 177.584 0.026 0.000 1.104 163 A CA -0.713 51.342 52.037 0.030 0.000 0.757 163 A CB 1.962 20.976 19.000 0.023 0.000 1.313 163 A HN 0.921 nan 8.150 nan 0.000 0.423 164 Q N 1.284 121.097 119.800 0.020 0.000 2.337 164 Q HA 0.467 4.803 4.340 -0.006 0.000 0.270 164 Q C -1.131 174.878 176.000 0.015 0.000 1.043 164 Q CA -0.859 54.955 55.803 0.018 0.000 0.794 164 Q CB 1.215 29.964 28.738 0.018 0.000 1.281 164 Q HN 0.653 nan 8.270 nan 0.000 0.446 165 I N 3.895 124.473 120.570 0.014 0.000 2.662 165 I HA -0.117 4.049 4.170 -0.006 0.000 0.285 165 I C 0.857 176.981 176.117 0.011 0.000 1.161 165 I CA 0.792 62.100 61.300 0.013 0.000 1.415 165 I CB 0.838 38.846 38.000 0.013 0.000 1.385 165 I HN 0.831 nan 8.210 nan 0.000 0.552 166 Q N 4.904 124.711 119.800 0.011 0.000 2.252 166 Q HA 0.342 4.678 4.340 -0.006 0.000 0.195 166 Q C 0.638 176.643 176.000 0.008 0.000 0.974 166 Q CA 0.992 56.800 55.803 0.009 0.000 0.846 166 Q CB 0.394 29.137 28.738 0.009 0.000 0.943 166 Q HN 0.879 nan 8.270 nan 0.000 0.516 167 G N -0.859 107.947 108.800 0.010 0.000 2.559 167 G HA2 0.588 4.545 3.960 -0.006 0.000 0.291 167 G HA3 0.588 4.545 3.960 -0.006 0.000 0.291 167 G C -1.516 173.392 174.900 0.012 0.000 1.424 167 G CA -0.925 44.180 45.100 0.008 0.000 0.786 167 G HN -0.005 nan 8.290 nan 0.000 0.485 168 R N 0.043 120.547 120.500 0.007 0.000 2.589 168 R HA 0.601 4.938 4.340 -0.006 0.000 0.293 168 R C -1.080 175.227 176.300 0.012 0.000 0.963 168 R CA -0.706 55.400 56.100 0.008 0.000 0.905 168 R CB 2.423 32.717 30.300 -0.010 0.000 1.144 168 R HN 0.532 nan 8.270 nan 0.000 0.459 169 E N 1.298 121.513 120.200 0.025 0.000 2.768 169 E HA 0.200 4.547 4.350 -0.006 0.000 0.290 169 E C -0.133 176.478 176.600 0.018 0.000 1.100 169 E CA -0.115 56.306 56.400 0.034 0.000 0.768 169 E CB 1.415 31.154 29.700 0.065 0.000 1.501 169 E HN 0.946 nan 8.360 nan 0.000 0.384 170 G N 3.053 111.840 108.800 -0.023 0.000 2.556 170 G HA2 -0.371 3.585 3.960 -0.006 0.000 0.283 170 G HA3 -0.371 3.585 3.960 -0.006 0.000 0.283 170 G C 0.648 175.464 174.900 -0.139 0.000 1.177 170 G CA 0.353 45.412 45.100 -0.068 0.000 0.978 170 G HN 0.575 nan 8.290 nan 0.000 0.554 171 D N -0.205 120.026 120.400 -0.281 0.000 2.263 171 D HA 0.014 4.650 4.640 -0.006 0.000 0.208 171 D C 0.496 176.434 176.300 -0.603 0.000 0.971 171 D CA 1.259 54.960 54.000 -0.497 0.000 0.867 171 D CB 0.060 40.371 40.800 -0.815 0.000 0.929 171 D HN 0.247 nan 8.370 nan 0.000 0.492 172 Y N -0.038 120.095 120.300 -0.278 0.000 2.387 172 Y HA 0.381 4.927 4.550 -0.006 0.000 0.330 172 Y C 0.284 176.116 175.900 -0.113 0.000 1.133 172 Y CA -1.131 56.827 58.100 -0.236 0.000 1.152 172 Y CB 1.636 39.977 38.460 -0.198 0.000 1.215 172 Y HN -0.374 nan 8.280 nan 0.000 0.466 173 V N 4.735 124.728 119.914 0.132 0.000 2.769 173 V HA 0.577 4.693 4.120 -0.006 0.000 0.312 173 V C -0.738 175.376 176.094 0.034 0.000 1.061 173 V CA -0.950 61.387 62.300 0.063 0.000 0.931 173 V CB 1.692 33.548 31.823 0.056 0.000 1.010 173 V HN 0.660 nan 8.190 nan 0.000 0.433 174 I N 6.562 127.145 120.570 0.021 0.000 2.331 174 I HA 0.390 4.556 4.170 -0.006 0.000 0.292 174 I C -0.230 175.890 176.117 0.005 0.000 0.998 174 I CA -0.243 61.060 61.300 0.006 0.000 1.267 174 I CB 1.319 39.325 38.000 0.009 0.000 1.386 174 I HN 0.414 nan 8.210 nan 0.000 0.476 175 L N 6.109 127.330 121.223 -0.002 0.000 2.313 175 L HA 0.613 4.950 4.340 -0.006 0.000 0.268 175 L C -0.059 176.814 176.870 0.004 0.000 1.010 175 L CA -0.969 53.873 54.840 0.003 0.000 0.814 175 L CB 1.959 44.019 42.059 0.002 0.000 1.304 175 L HN 0.544 nan 8.230 nan 0.000 0.441 176 R N 1.830 122.335 120.500 0.008 0.000 2.576 176 R HA 0.419 4.756 4.340 -0.006 0.000 0.283 176 R C -1.046 175.262 176.300 0.012 0.000 1.493 176 R CA -0.548 55.558 56.100 0.009 0.000 1.170 176 R CB 0.584 30.890 30.300 0.011 0.000 1.189 176 R HN 0.517 nan 8.270 nan 0.000 0.542 177 L N 4.637 125.867 121.223 0.011 0.000 2.516 177 L HA 0.068 4.404 4.340 -0.006 0.000 0.288 177 L C -1.270 175.609 176.870 0.015 0.000 1.246 177 L CA -1.289 53.558 54.840 0.012 0.000 0.844 177 L CB 0.184 42.248 42.059 0.009 0.000 1.106 177 L HN 0.368 nan 8.230 nan 0.000 0.509 178 P HA -0.167 nan 4.420 nan 0.000 0.219 178 P C 0.694 178.004 177.300 0.017 0.000 1.145 178 P CA 1.274 64.385 63.100 0.018 0.000 0.813 178 P CB 0.185 31.896 31.700 0.019 0.000 0.771 179 S N -1.787 113.922 115.700 0.015 0.000 2.552 179 S HA 0.374 4.840 4.470 -0.006 0.000 0.246 179 S C 1.579 176.187 174.600 0.014 0.000 1.019 179 S CA 0.283 58.492 58.200 0.016 0.000 1.045 179 S CB -0.681 62.528 63.200 0.016 0.000 0.784 179 S HN 0.318 nan 8.310 nan 0.000 0.453 180 G N 2.202 111.010 108.800 0.013 0.000 2.382 180 G HA2 -0.359 3.597 3.960 -0.006 0.000 0.259 180 G HA3 -0.359 3.597 3.960 -0.006 0.000 0.259 180 G C 0.104 175.010 174.900 0.010 0.000 1.009 180 G CA 0.678 45.785 45.100 0.012 0.000 0.625 180 G HN 0.610 nan 8.290 nan 0.000 0.541 181 E N 0.585 120.791 120.200 0.011 0.000 2.452 181 E HA 0.328 4.674 4.350 -0.006 0.000 0.261 181 E C 0.162 176.767 176.600 0.008 0.000 0.987 181 E CA -0.201 56.204 56.400 0.009 0.000 0.926 181 E CB 0.069 29.775 29.700 0.010 0.000 0.934 181 E HN 0.384 nan 8.360 nan 0.000 0.452 182 L N 4.821 126.048 121.223 0.008 0.000 2.296 182 L HA 0.510 4.846 4.340 -0.006 0.000 0.286 182 L C 0.148 177.021 176.870 0.005 0.000 1.023 182 L CA -0.525 54.319 54.840 0.006 0.000 0.812 182 L CB 1.549 43.612 42.059 0.007 0.000 1.223 182 L HN 0.588 nan 8.230 nan 0.000 0.421 183 R N 2.219 122.718 120.500 -0.002 0.000 2.808 183 R HA 0.419 4.756 4.340 -0.006 0.000 0.272 183 R C -1.230 175.044 176.300 -0.044 0.000 0.995 183 R CA -0.787 55.307 56.100 -0.010 0.000 0.917 183 R CB 2.016 32.308 30.300 -0.013 0.000 1.217 183 R HN 0.404 nan 8.270 nan 0.000 0.471 184 K N 1.890 122.239 120.400 -0.085 0.000 2.227 184 K HA 0.422 4.738 4.320 -0.006 0.000 0.280 184 K C -1.032 175.301 176.600 -0.444 0.000 1.041 184 K CA -0.541 55.608 56.287 -0.231 0.000 0.905 184 K CB 1.657 34.004 32.500 -0.255 0.000 1.068 184 K HN 0.218 nan 8.250 nan 0.000 0.470 185 V N 1.887 121.630 119.914 -0.284 0.000 2.876 185 V HA 0.145 4.261 4.120 -0.006 0.000 0.312 185 V C -0.441 175.750 176.094 0.162 0.000 1.085 185 V CA -1.084 61.108 62.300 -0.180 0.000 0.945 185 V CB 1.704 33.500 31.823 -0.045 0.000 1.017 185 V HN 0.785 nan 8.190 nan 0.000 0.428 186 H N 1.558 120.791 119.070 0.272 0.000 2.848 186 H HA 0.261 4.814 4.556 -0.006 0.000 0.341 186 H C 1.360 176.787 175.328 0.164 0.000 1.060 186 H CA 0.929 57.200 56.048 0.371 0.000 1.444 186 H CB 1.543 31.430 29.762 0.208 0.000 1.446 186 H HN 0.867 nan 8.280 nan 0.000 0.583 187 G N 3.306 112.280 108.800 0.289 0.000 2.448 187 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.219 187 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.219 187 G C 1.292 176.357 174.900 0.276 0.000 1.127 187 G CA 0.250 45.487 45.100 0.229 0.000 0.766 187 G HN 0.599 nan 8.290 nan 0.000 0.552 188 E N -0.198 120.218 120.200 0.361 0.000 2.478 188 E HA 0.004 4.350 4.350 -0.006 0.000 0.198 188 E C 0.911 177.609 176.600 0.164 0.000 1.046 188 E CA -0.198 56.305 56.400 0.172 0.000 0.870 188 E CB -0.442 29.242 29.700 -0.027 0.000 0.818 188 E HN 0.319 nan 8.360 nan 0.000 0.527 189 C N 1.593 121.008 119.300 0.192 0.000 2.653 189 C HA 0.105 4.561 4.460 -0.006 0.000 0.421 189 C C 0.769 175.916 174.990 0.261 0.000 1.334 189 C CA -0.752 58.404 59.018 0.229 0.000 1.885 189 C CB -1.093 26.759 27.740 0.186 0.000 2.645 189 C HN 0.167 nan 8.230 nan 0.000 0.601 190 Y N 1.114 121.524 120.300 0.184 0.000 2.301 190 Y HA 0.516 5.062 4.550 -0.006 0.000 0.328 190 Y C 0.599 176.551 175.900 0.087 0.000 1.242 190 Y CA 0.389 58.583 58.100 0.155 0.000 1.323 190 Y CB 0.728 39.351 38.460 0.272 0.000 1.266 190 Y HN 0.875 nan 8.280 nan 0.000 0.527 191 A N 1.063 123.927 122.820 0.073 0.000 2.594 191 A HA 0.569 4.885 4.320 -0.006 0.000 0.295 191 A C -1.015 176.526 177.584 -0.071 0.000 1.071 191 A CA -0.545 51.494 52.037 0.002 0.000 0.685 191 A CB 1.308 20.297 19.000 -0.017 0.000 1.285 191 A HN 0.592 nan 8.150 nan 0.000 0.405 192 T N 0.215 114.655 114.554 -0.190 0.000 2.770 192 T HA 0.502 4.848 4.350 -0.006 0.000 0.283 192 T C 0.018 174.496 174.700 -0.370 0.000 0.988 192 T CA -0.158 61.784 62.100 -0.263 0.000 0.957 192 T CB 0.659 69.388 68.868 -0.232 0.000 0.930 192 T HN 1.970 nan 8.240 nan 0.000 0.443 193 V N 5.475 125.296 119.914 -0.156 0.000 2.832 193 V HA 0.408 4.525 4.120 -0.006 0.000 0.299 193 V C 0.986 177.095 176.094 0.024 0.000 1.201 193 V CA 2.225 64.489 62.300 -0.061 0.000 1.325 193 V CB -0.659 31.157 31.823 -0.011 0.000 0.871 193 V HN 1.769 nan 8.190 nan 0.000 0.509 194 G N 3.700 112.558 108.800 0.096 0.000 2.555 194 G HA2 0.451 4.408 3.960 -0.006 0.000 0.686 194 G HA3 0.451 4.408 3.960 -0.006 0.000 0.686 194 G C -0.485 174.617 174.900 0.336 0.000 1.275 194 G CA -0.356 44.864 45.100 0.199 0.000 0.871 194 G HN 2.135 nan 8.290 nan 0.000 0.603 195 A N -0.901 122.021 122.820 0.169 0.000 2.299 195 A HA 0.834 5.150 4.320 -0.006 0.000 0.332 195 A C 1.442 178.958 177.584 -0.113 0.000 1.131 195 A CA 0.330 52.414 52.037 0.079 0.000 0.844 195 A CB 1.607 20.627 19.000 0.033 0.000 1.251 195 A HN 1.829 nan 8.150 nan 0.000 0.486 196 V N 1.059 120.866 119.914 -0.178 0.000 2.867 196 V HA 0.133 4.249 4.120 -0.006 0.000 0.260 196 V C 1.477 177.458 176.094 -0.187 0.000 1.099 196 V CA 1.485 63.608 62.300 -0.296 0.000 1.122 196 V CB -2.034 29.676 31.823 -0.189 0.000 0.708 196 V HN 1.922 nan 8.190 nan 0.000 0.490 197 G N 0.798 109.538 108.800 -0.101 0.000 2.797 197 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.686 197 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.686 197 G C 0.118 174.989 174.900 -0.048 0.000 1.452 197 G CA 0.280 45.342 45.100 -0.064 0.000 0.986 197 G HN 0.918 nan 8.290 nan 0.000 0.595 198 N N -1.109 117.583 118.700 -0.014 0.000 2.932 198 N HA -0.034 4.702 4.740 -0.006 0.000 0.247 198 N C 1.402 176.937 175.510 0.042 0.000 1.101 198 N CA 1.020 54.079 53.050 0.016 0.000 0.672 198 N CB -1.243 37.248 38.487 0.006 0.000 0.985 198 N HN 2.042 nan 8.380 nan 0.000 0.561 199 A N 0.070 122.909 122.820 0.031 0.000 2.070 199 A HA -0.159 4.158 4.320 -0.006 0.000 0.220 199 A C 1.717 179.340 177.584 0.064 0.000 1.159 199 A CA 1.630 53.693 52.037 0.043 0.000 0.656 199 A CB -0.149 18.866 19.000 0.025 0.000 0.800 199 A HN 0.672 nan 8.150 nan 0.000 0.453 200 D N -1.212 119.222 120.400 0.057 0.000 2.182 200 D HA -0.223 4.413 4.640 -0.006 0.000 0.201 200 D C 1.550 177.890 176.300 0.066 0.000 0.986 200 D CA 1.674 55.700 54.000 0.045 0.000 0.847 200 D CB -0.215 40.599 40.800 0.023 0.000 0.942 200 D HN 0.732 nan 8.370 nan 0.000 0.467 201 H N 2.234 121.307 119.070 0.005 0.000 2.304 201 H HA -0.209 4.343 4.556 -0.006 0.000 0.287 201 H C 0.928 176.263 175.328 0.012 0.000 1.112 201 H CA 2.344 58.401 56.048 0.015 0.000 1.200 201 H CB -0.160 29.612 29.762 0.016 0.000 1.349 201 H HN 0.127 nan 8.280 nan 0.000 0.477 202 K N -0.289 120.096 120.400 -0.025 0.000 3.277 202 K HA 0.040 4.356 4.320 -0.006 0.000 0.291 202 K C 0.200 176.749 176.600 -0.085 0.000 0.994 202 K CA 0.568 56.797 56.287 -0.097 0.000 1.147 202 K CB 0.146 32.648 32.500 0.004 0.000 1.185 202 K HN 0.361 nan 8.250 nan 0.000 0.422 203 N N 0.929 119.568 118.700 -0.101 0.000 2.104 203 N HA 0.087 4.824 4.740 -0.006 0.000 0.227 203 N C 0.333 175.799 175.510 -0.074 0.000 1.321 203 N CA -0.200 52.809 53.050 -0.068 0.000 0.877 203 N CB 0.523 38.987 38.487 -0.039 0.000 1.117 203 N HN 0.396 nan 8.380 nan 0.000 0.486 204 I N 0.838 121.345 120.570 -0.105 0.000 2.752 204 I HA 0.052 4.218 4.170 -0.006 0.000 0.286 204 I C -0.031 176.042 176.117 -0.074 0.000 1.180 204 I CA 0.061 61.314 61.300 -0.077 0.000 1.404 204 I CB 0.040 37.997 38.000 -0.073 0.000 1.389 204 I HN -0.381 nan 8.210 nan 0.000 0.549 205 V N 8.060 127.946 119.914 -0.047 0.000 2.353 205 V HA 0.114 4.230 4.120 -0.006 0.000 0.264 205 V C 1.174 177.233 176.094 -0.058 0.000 1.049 205 V CA -0.241 62.026 62.300 -0.056 0.000 0.896 205 V CB 1.002 32.800 31.823 -0.042 0.000 1.025 205 V HN 0.844 nan 8.190 nan 0.000 0.475 206 L N 4.219 125.397 121.223 -0.076 0.000 1.978 206 L HA -0.199 4.138 4.340 -0.006 0.000 0.235 206 L C 1.933 178.729 176.870 -0.124 0.000 1.094 206 L CA 2.706 57.487 54.840 -0.098 0.000 0.814 206 L CB -0.454 41.540 42.059 -0.108 0.000 0.911 206 L HN 0.918 nan 8.230 nan 0.000 0.442 207 G N -1.816 106.917 108.800 -0.111 0.000 2.793 207 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.197 207 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.197 207 G C 0.065 174.906 174.900 -0.098 0.000 2.112 207 G CA 0.126 45.169 45.100 -0.095 0.000 1.556 207 G HN 0.435 nan 8.290 nan 0.000 0.534 208 K N -0.238 120.054 120.400 -0.181 0.000 2.158 208 K HA 0.908 5.225 4.320 -0.006 0.000 0.243 208 K C 1.495 177.981 176.600 -0.190 0.000 1.079 208 K CA 0.061 56.248 56.287 -0.167 0.000 0.920 208 K CB 1.155 33.538 32.500 -0.195 0.000 1.400 208 K HN 0.727 nan 8.250 nan 0.000 0.561 209 A N 0.659 123.378 122.820 -0.169 0.000 1.903 209 A HA 0.194 4.510 4.320 -0.006 0.000 0.213 209 A C 1.313 178.771 177.584 -0.211 0.000 1.185 209 A CA 1.163 53.113 52.037 -0.145 0.000 0.628 209 A CB -1.179 17.768 19.000 -0.087 0.000 0.830 209 A HN 0.683 nan 8.150 nan 0.000 0.446 210 G N -2.850 105.774 108.800 -0.292 0.000 2.631 210 G HA2 0.351 4.307 3.960 -0.006 0.000 0.271 210 G HA3 0.351 4.307 3.960 -0.006 0.000 0.271 210 G C 0.600 174.929 174.900 -0.951 0.000 1.302 210 G CA 0.591 45.376 45.100 -0.525 0.000 1.002 210 G HN 0.624 nan 8.290 nan 0.000 0.519 211 R N -2.525 116.825 120.500 -1.917 0.000 1.190 211 R HA -0.246 4.090 4.340 -0.006 0.000 0.019 211 R C 2.288 178.332 176.300 -0.427 0.000 0.960 211 R CA 2.293 57.643 56.100 -1.249 0.000 1.987 211 R CB -1.740 28.055 30.300 -0.842 0.000 0.132 211 R HN 0.445 nan 8.270 nan 0.000 0.732 212 S N 0.194 115.708 115.700 -0.310 0.000 2.447 212 S HA 0.000 4.467 4.470 -0.006 0.000 0.233 212 S C 1.388 175.962 174.600 -0.044 0.000 1.006 212 S CA 1.117 59.244 58.200 -0.121 0.000 0.957 212 S CB -0.123 63.013 63.200 -0.108 0.000 0.773 212 S HN 0.244 nan 8.310 nan 0.000 0.507 213 R N 0.513 120.955 120.500 -0.096 0.000 2.055 213 R HA 0.063 4.399 4.340 -0.006 0.000 0.226 213 R C 1.713 178.158 176.300 0.242 0.000 1.135 213 R CA 0.802 56.946 56.100 0.074 0.000 0.959 213 R CB -1.106 29.254 30.300 0.099 0.000 0.854 213 R HN 0.464 nan 8.270 nan 0.000 0.431 214 W N 1.365 122.705 121.300 0.067 0.000 2.401 214 W HA -0.095 4.562 4.660 -0.005 0.000 0.264 214 W C 1.554 178.133 176.519 0.100 0.000 1.209 214 W CA 0.515 57.912 57.345 0.086 0.000 1.170 214 W CB -0.828 28.671 29.460 0.065 0.000 1.134 214 W HN 0.070 nan 8.180 nan 0.000 0.587 215 L N -0.319 121.077 121.223 0.289 0.000 2.640 215 L HA 0.318 4.655 4.340 -0.006 0.000 0.230 215 L C 1.615 178.586 176.870 0.169 0.000 1.123 215 L CA 0.581 55.545 54.840 0.207 0.000 0.900 215 L CB -0.651 41.499 42.059 0.153 0.000 1.146 215 L HN 0.111 nan 8.230 nan 0.000 0.484 216 G N 1.494 110.395 108.800 0.169 0.000 2.182 216 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.248 216 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.248 216 G C 0.078 175.055 174.900 0.128 0.000 1.042 216 G CA -0.317 44.868 45.100 0.142 0.000 0.775 216 G HN 0.371 nan 8.290 nan 0.000 0.501 217 R N 0.536 121.106 120.500 0.117 0.000 2.310 217 R HA 0.343 4.679 4.340 -0.006 0.000 0.316 217 R C 0.415 176.775 176.300 0.100 0.000 1.004 217 R CA -0.878 55.287 56.100 0.109 0.000 0.900 217 R CB 1.004 31.349 30.300 0.076 0.000 1.152 217 R HN 0.152 nan 8.270 nan 0.000 0.513 218 R N 2.517 123.108 120.500 0.152 0.000 2.560 218 R HA 0.273 4.610 4.340 -0.006 0.000 0.270 218 R C -2.073 174.284 176.300 0.095 0.000 1.074 218 R CA -2.008 54.182 56.100 0.150 0.000 1.140 218 R CB 0.237 30.673 30.300 0.227 0.000 1.073 218 R HN 0.375 nan 8.270 nan 0.000 0.527 219 P HA -0.042 nan 4.420 nan 0.000 0.262 219 P C -0.779 176.394 177.300 -0.211 0.000 1.182 219 P CA 0.511 63.589 63.100 -0.037 0.000 0.761 219 P CB 0.256 31.958 31.700 0.004 0.000 0.795 220 H N 2.113 120.854 119.070 -0.548 0.000 2.597 220 H HA 0.361 4.913 4.556 -0.006 0.000 0.303 220 H C -0.292 174.735 175.328 -0.502 0.000 1.057 220 H CA -1.031 54.403 56.048 -1.023 0.000 1.261 220 H CB 0.961 30.131 29.762 -0.987 0.000 1.397 220 H HN 0.193 nan 8.280 nan 0.000 0.461 221 V N 6.652 126.523 119.914 -0.071 0.000 2.530 221 V HA 0.292 4.408 4.120 -0.006 0.000 0.282 221 V C -0.103 176.047 176.094 0.094 0.000 1.048 221 V CA -0.408 61.920 62.300 0.047 0.000 0.997 221 V CB 0.601 32.473 31.823 0.082 0.000 0.987 221 V HN 0.840 nan 8.190 nan 0.000 0.477 222 R N 4.816 125.298 120.500 -0.029 0.000 2.490 222 R HA 0.408 4.745 4.340 -0.006 0.000 0.278 222 R C 1.509 177.660 176.300 -0.248 0.000 1.069 222 R CA 0.195 56.222 56.100 -0.121 0.000 1.080 222 R CB 0.764 30.987 30.300 -0.129 0.000 1.030 222 R HN 0.932 nan 8.270 nan 0.000 0.491 223 G N 2.014 110.495 108.800 -0.531 0.000 2.679 223 G HA2 -0.313 3.644 3.960 -0.006 0.000 0.217 223 G HA3 -0.313 3.644 3.960 -0.006 0.000 0.217 223 G C 0.302 174.923 174.900 -0.465 0.000 1.267 223 G CA 0.801 45.186 45.100 -1.191 0.000 0.799 223 G HN 0.725 nan 8.290 nan 0.000 0.606 224 A N -0.306 122.401 122.820 -0.187 0.000 2.496 224 A HA 0.580 4.897 4.320 -0.006 0.000 0.278 224 A C 0.998 178.535 177.584 -0.079 0.000 1.137 224 A CA 1.292 53.298 52.037 -0.052 0.000 0.805 224 A CB -0.212 18.792 19.000 0.007 0.000 1.077 224 A HN 1.863 nan 8.150 nan 0.000 0.513 225 A N 2.451 125.230 122.820 -0.067 0.000 2.510 225 A HA 0.156 4.472 4.320 -0.006 0.000 0.189 225 A C 0.554 178.116 177.584 -0.037 0.000 2.148 225 A CA 0.533 52.541 52.037 -0.050 0.000 1.512 225 A CB -1.033 17.932 19.000 -0.059 0.000 1.217 225 A HN 0.627 nan 8.150 nan 0.000 0.371 226 M N 0.884 120.456 119.600 -0.047 0.000 2.116 226 M HA 0.456 4.932 4.480 -0.006 0.000 0.235 226 M C 0.081 176.379 176.300 -0.003 0.000 1.193 226 M CA -0.298 54.990 55.300 -0.021 0.000 0.959 226 M CB 0.074 32.660 32.600 -0.022 0.000 1.313 226 M HN 0.426 nan 8.290 nan 0.000 0.530 227 N N -0.792 117.913 118.700 0.008 0.000 2.471 227 N HA 0.377 5.113 4.740 -0.006 0.000 0.288 227 N C -2.334 173.190 175.510 0.022 0.000 1.220 227 N CA -1.394 51.663 53.050 0.012 0.000 0.893 227 N CB 0.189 38.680 38.487 0.007 0.000 1.256 227 N HN 0.198 nan 8.380 nan 0.000 0.534 228 P HA -0.316 nan 4.420 nan 0.000 0.226 228 P C 1.319 178.627 177.300 0.013 0.000 1.154 228 P CA 1.745 64.857 63.100 0.020 0.000 0.918 228 P CB 0.027 31.734 31.700 0.012 0.000 0.790 229 V N -3.255 116.664 119.914 0.008 0.000 2.453 229 V HA -0.162 3.955 4.120 -0.006 0.000 0.247 229 V C 1.790 177.882 176.094 -0.004 0.000 1.048 229 V CA 2.201 64.502 62.300 0.001 0.000 1.049 229 V CB -1.384 30.440 31.823 0.002 0.000 0.672 229 V HN 0.057 nan 8.190 nan 0.000 0.457 230 D N -0.561 119.843 120.400 0.007 0.000 2.194 230 D HA 0.011 4.648 4.640 -0.006 0.000 0.204 230 D C 0.734 177.051 176.300 0.028 0.000 0.964 230 D CA 1.451 55.454 54.000 0.005 0.000 0.846 230 D CB 0.101 40.907 40.800 0.010 0.000 0.962 230 D HN 0.665 nan 8.370 nan 0.000 0.490 231 H N -0.887 118.123 119.070 -0.101 0.000 3.094 231 H HA 0.091 4.644 4.556 -0.006 0.000 0.346 231 H C -2.259 173.013 175.328 -0.094 0.000 1.238 231 H CA -1.144 54.811 56.048 -0.154 0.000 1.209 231 H CB 2.247 31.898 29.762 -0.185 0.000 1.911 231 H HN -0.328 nan 8.280 nan 0.000 0.540 232 P HA -0.191 nan 4.420 nan 0.000 0.215 232 P C 1.202 178.664 177.300 0.269 0.000 1.157 232 P CA 1.592 64.698 63.100 0.010 0.000 0.874 232 P CB 0.179 31.804 31.700 -0.124 0.000 0.790 233 H N -0.068 119.209 119.070 0.346 0.000 2.390 233 H HA -0.062 4.491 4.556 -0.005 0.000 0.298 233 H C 1.386 176.749 175.328 0.058 0.000 1.106 233 H CA 0.027 56.168 56.048 0.156 0.000 1.297 233 H CB -0.659 29.156 29.762 0.089 0.000 1.375 233 H HN 0.212 nan 8.280 nan 0.000 0.509 234 G N 0.259 109.187 108.800 0.213 0.000 2.583 234 G HA2 0.227 4.184 3.960 -0.006 0.000 0.230 234 G HA3 0.227 4.184 3.960 -0.006 0.000 0.230 234 G C 0.551 175.480 174.900 0.049 0.000 1.249 234 G CA 0.414 45.563 45.100 0.082 0.000 0.857 234 G HN 0.707 nan 8.290 nan 0.000 0.569 235 G N -0.583 108.229 108.800 0.021 0.000 2.582 235 G HA2 0.549 4.506 3.960 -0.006 0.000 0.222 235 G HA3 0.549 4.506 3.960 -0.006 0.000 0.222 235 G C 0.621 175.522 174.900 0.001 0.000 1.311 235 G CA 0.549 45.655 45.100 0.010 0.000 0.915 235 G HN 2.990 nan 8.290 nan 0.000 0.528 236 G N -1.123 107.675 108.800 -0.003 0.000 3.285 236 G HA2 0.259 4.215 3.960 -0.006 0.000 0.685 236 G HA3 0.259 4.215 3.960 -0.006 0.000 0.685 236 G C -0.220 174.674 174.900 -0.009 0.000 0.938 236 G CA 0.605 45.700 45.100 -0.008 0.000 0.778 236 G HN 1.139 nan 8.290 nan 0.000 0.515 237 E N 1.335 121.530 120.200 -0.008 0.000 1.858 237 E HA 0.450 4.796 4.350 -0.006 0.000 0.267 237 E C 1.000 177.595 176.600 -0.010 0.000 1.215 237 E CA 1.035 57.430 56.400 -0.008 0.000 0.952 237 E CB 0.294 29.990 29.700 -0.007 0.000 1.058 237 E HN 2.086 nan 8.360 nan 0.000 0.407 238 G N 3.389 112.183 108.800 -0.011 0.000 3.445 238 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.680 238 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.680 238 G C -0.171 174.720 174.900 -0.015 0.000 0.972 238 G CA -0.381 44.712 45.100 -0.012 0.000 0.798 238 G HN 0.602 nan 8.290 nan 0.000 0.461 239 R N -0.735 119.755 120.500 -0.017 0.000 2.429 239 R HA 0.168 4.505 4.340 -0.006 0.000 0.228 239 R C 0.549 176.835 176.300 -0.023 0.000 1.244 239 R CA 2.487 58.575 56.100 -0.021 0.000 1.199 239 R CB -0.770 29.518 30.300 -0.020 0.000 3.185 239 R HN 2.406 nan 8.270 nan 0.000 0.346 240 A N 5.529 128.333 122.820 -0.027 0.000 2.612 240 A HA 0.600 4.917 4.320 -0.006 0.000 0.293 240 A C -2.404 175.153 177.584 -0.046 0.000 1.075 240 A CA -0.912 51.106 52.037 -0.032 0.000 0.680 240 A CB 1.566 20.549 19.000 -0.028 0.000 1.279 240 A HN 0.558 nan 8.150 nan 0.000 0.411 241 P HA 0.203 nan 4.420 nan 0.000 0.237 241 P C 0.465 177.695 177.300 -0.117 0.000 1.723 241 P CA -0.047 63.008 63.100 -0.075 0.000 0.882 241 P CB -0.328 31.336 31.700 -0.060 0.000 1.810 242 R N -0.941 119.479 120.500 -0.133 0.000 2.376 242 R HA -0.193 4.143 4.340 -0.006 0.000 0.082 242 R C 1.196 177.422 176.300 -0.124 0.000 0.917 242 R CA 1.051 57.023 56.100 -0.213 0.000 1.718 242 R CB -2.377 27.680 30.300 -0.406 0.000 0.497 242 R HN 0.396 nan 8.270 nan 0.000 0.695 243 G N 0.936 109.660 108.800 -0.127 0.000 3.743 243 G HA2 0.024 3.980 3.960 -0.006 0.000 0.220 243 G HA3 0.024 3.980 3.960 -0.006 0.000 0.220 243 G C -0.458 174.399 174.900 -0.072 0.000 0.914 243 G CA 0.539 45.595 45.100 -0.074 0.000 0.851 243 G HN 0.644 nan 8.290 nan 0.000 0.573 244 R N 0.126 120.558 120.500 -0.113 0.000 0.970 244 R HA -0.086 4.250 4.340 -0.006 0.000 0.431 244 R C -3.514 172.759 176.300 -0.045 0.000 1.364 244 R CA 0.844 56.895 56.100 -0.081 0.000 1.167 244 R CB -1.830 28.441 30.300 -0.049 0.000 3.395 244 R HN 0.388 nan 8.270 nan 0.000 0.514 245 P HA 0.464 nan 4.420 nan 0.000 0.306 245 P C -2.673 174.641 177.300 0.023 0.000 1.399 245 P CA -1.613 61.480 63.100 -0.011 0.000 0.992 245 P CB 1.507 33.214 31.700 0.012 0.000 1.148 246 P HA 0.018 nan 4.420 nan 0.000 0.262 246 P C -0.807 176.630 177.300 0.228 0.000 1.110 246 P CA 1.402 64.604 63.100 0.170 0.000 0.752 246 P CB -0.271 31.494 31.700 0.109 0.000 0.695 247 A N 2.204 125.257 122.820 0.389 0.000 2.577 247 A HA 0.585 4.901 4.320 -0.006 0.000 0.297 247 A C -0.073 177.303 177.584 -0.347 0.000 1.060 247 A CA -0.219 51.822 52.037 0.007 0.000 0.697 247 A CB 1.080 20.104 19.000 0.040 0.000 1.281 247 A HN 0.471 nan 8.150 nan 0.000 0.402 248 S N 2.258 117.599 115.700 -0.600 0.000 2.632 248 S HA 0.604 5.071 4.470 -0.006 0.000 0.267 248 S C -1.311 172.671 174.600 -1.030 0.000 1.276 248 S CA -0.652 57.025 58.200 -0.871 0.000 0.998 248 S CB 0.868 63.196 63.200 -1.453 0.000 0.953 248 S HN 0.524 nan 8.310 nan 0.000 0.547 249 P HA -0.124 nan 4.420 nan 0.000 0.219 249 P C 0.567 177.190 177.300 -1.129 0.000 1.144 249 P CA 1.437 63.707 63.100 -1.382 0.000 0.806 249 P CB -0.071 30.854 31.700 -1.291 0.000 0.771 250 W N -1.218 119.904 121.300 -0.296 0.000 3.211 250 W HA 0.332 4.990 4.660 -0.004 0.000 0.292 250 W C 1.444 177.944 176.519 -0.031 0.000 1.268 250 W CA 0.797 58.108 57.345 -0.057 0.000 1.702 250 W CB -0.307 29.292 29.460 0.233 0.000 1.092 250 W HN 0.206 nan 8.180 nan 0.000 0.643 251 G N -0.006 108.739 108.800 -0.091 0.000 2.278 251 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.210 251 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.210 251 G C 0.092 175.054 174.900 0.103 0.000 1.000 251 G CA -0.206 44.903 45.100 0.015 0.000 0.635 251 G HN 0.130 nan 8.290 nan 0.000 0.495 252 W N 2.523 123.892 121.300 0.114 0.000 2.190 252 W HA 0.681 5.338 4.660 -0.004 0.000 0.330 252 W C 0.310 176.883 176.519 0.090 0.000 1.299 252 W CA -0.843 56.563 57.345 0.103 0.000 1.215 252 W CB -0.006 29.525 29.460 0.118 0.000 1.147 252 W HN 0.212 nan 8.180 nan 0.000 0.563 253 Q N 1.318 121.286 119.800 0.280 0.000 2.474 253 Q HA 0.003 4.339 4.340 -0.006 0.000 0.256 253 Q C 0.496 176.620 176.000 0.207 0.000 1.048 253 Q CA 0.718 56.626 55.803 0.175 0.000 0.922 253 Q CB 0.776 29.611 28.738 0.162 0.000 1.288 253 Q HN 0.629 nan 8.270 nan 0.000 0.484 254 T N 0.203 114.835 114.554 0.129 0.000 3.399 254 T HA 0.117 4.464 4.350 -0.006 0.000 0.305 254 T C -0.772 173.999 174.700 0.118 0.000 0.983 254 T CA -0.234 61.946 62.100 0.134 0.000 0.967 254 T CB 0.203 69.079 68.868 0.013 0.000 1.186 254 T HN 0.177 nan 8.240 nan 0.000 0.504 255 K N 1.548 122.012 120.400 0.107 0.000 2.592 255 K HA 0.538 4.855 4.320 -0.006 0.000 0.212 255 K C 0.242 176.890 176.600 0.080 0.000 1.013 255 K CA -0.274 56.062 56.287 0.082 0.000 1.034 255 K CB 0.832 33.370 32.500 0.063 0.000 1.292 255 K HN 0.412 nan 8.250 nan 0.000 0.521 256 G N 2.512 111.362 108.800 0.084 0.000 2.623 256 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.281 256 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.281 256 G C -0.561 174.388 174.900 0.081 0.000 1.087 256 G CA -0.404 44.740 45.100 0.073 0.000 1.244 256 G HN 0.497 nan 8.290 nan 0.000 0.544 257 L N 1.384 122.666 121.223 0.099 0.000 2.529 257 L HA 0.381 4.717 4.340 -0.006 0.000 0.258 257 L C 0.697 177.608 176.870 0.069 0.000 1.032 257 L CA -0.932 53.963 54.840 0.093 0.000 0.899 257 L CB 0.704 42.845 42.059 0.136 0.000 1.174 257 L HN 0.339 nan 8.230 nan 0.000 0.458 258 K N 1.285 121.711 120.400 0.043 0.000 2.561 258 K HA 0.012 4.329 4.320 -0.006 0.000 0.280 258 K C 0.566 177.170 176.600 0.006 0.000 0.975 258 K CA 0.500 56.801 56.287 0.024 0.000 1.024 258 K CB 0.929 33.439 32.500 0.016 0.000 0.883 258 K HN 0.534 nan 8.250 nan 0.000 0.496 259 T N 1.434 115.980 114.554 -0.014 0.000 3.098 259 T HA -0.017 4.330 4.350 -0.006 0.000 0.246 259 T C -0.024 174.644 174.700 -0.054 0.000 0.983 259 T CA -0.163 61.906 62.100 -0.052 0.000 1.094 259 T CB 0.059 68.872 68.868 -0.092 0.000 1.035 259 T HN 0.652 nan 8.240 nan 0.000 0.456 260 R N 3.156 123.633 120.500 -0.039 0.000 2.523 260 R HA 0.035 4.372 4.340 -0.006 0.000 0.281 260 R C -0.257 176.023 176.300 -0.032 0.000 0.969 260 R CA 0.225 56.305 56.100 -0.035 0.000 1.093 260 R CB -0.122 30.166 30.300 -0.020 0.000 0.917 260 R HN 0.075 nan 8.270 nan 0.000 0.408 261 K N 2.983 123.362 120.400 -0.035 0.000 2.484 261 K HA -0.105 4.211 4.320 -0.006 0.000 0.280 261 K C 0.971 177.555 176.600 -0.027 0.000 1.013 261 K CA 0.271 56.538 56.287 -0.033 0.000 1.029 261 K CB 0.491 32.971 32.500 -0.033 0.000 0.902 261 K HN 0.701 nan 8.250 nan 0.000 0.481 262 R N 2.957 123.441 120.500 -0.026 0.000 2.096 262 R HA -0.170 4.166 4.340 -0.006 0.000 0.240 262 R C 1.026 177.310 176.300 -0.026 0.000 1.139 262 R CA 1.835 57.921 56.100 -0.023 0.000 0.952 262 R CB 0.103 30.391 30.300 -0.020 0.000 0.854 262 R HN 0.557 nan 8.270 nan 0.000 0.436 263 R N 0.363 120.848 120.500 -0.026 0.000 2.388 263 R HA 0.092 4.428 4.340 -0.006 0.000 0.247 263 R C 0.011 176.293 176.300 -0.030 0.000 0.931 263 R CA -0.194 55.889 56.100 -0.028 0.000 1.082 263 R CB 0.329 30.614 30.300 -0.024 0.000 1.135 263 R HN 0.037 nan 8.270 nan 0.000 0.525 264 K N 2.729 123.113 120.400 -0.027 0.000 2.511 264 K HA -0.015 4.301 4.320 -0.006 0.000 0.280 264 K C -1.315 175.270 176.600 -0.025 0.000 1.008 264 K CA -0.960 55.315 56.287 -0.020 0.000 1.050 264 K CB 0.782 33.273 32.500 -0.015 0.000 0.889 264 K HN -0.097 nan 8.250 nan 0.000 0.484 265 P HA -0.204 nan 4.420 nan 0.000 0.218 265 P C 1.145 178.438 177.300 -0.011 0.000 1.148 265 P CA 1.245 64.335 63.100 -0.016 0.000 0.822 265 P CB 0.107 31.820 31.700 0.021 0.000 0.784 266 S N -0.838 114.886 115.700 0.040 0.000 2.462 266 S HA -0.085 4.382 4.470 -0.006 0.000 0.243 266 S C 1.262 175.895 174.600 0.055 0.000 1.003 266 S CA 0.757 59.020 58.200 0.104 0.000 0.970 266 S CB -0.871 62.376 63.200 0.078 0.000 0.762 266 S HN 0.168 nan 8.310 nan 0.000 0.510 267 S N 0.652 116.320 115.700 -0.054 0.000 2.536 267 S HA 0.354 4.820 4.470 -0.006 0.000 0.248 267 S C 1.042 175.462 174.600 -0.300 0.000 1.287 267 S CA -0.036 58.098 58.200 -0.111 0.000 0.978 267 S CB -0.130 63.013 63.200 -0.096 0.000 0.992 267 S HN 0.632 nan 8.310 nan 0.000 0.539 268 R N -1.368 118.948 120.500 -0.306 0.000 4.115 268 R HA -0.229 4.107 4.340 -0.006 0.000 0.417 268 R C 0.775 176.782 176.300 -0.488 0.000 0.756 268 R CA 2.111 57.922 56.100 -0.482 0.000 1.709 268 R CB -1.478 28.358 30.300 -0.773 0.000 2.307 268 R HN 0.522 nan 8.270 nan 0.000 0.451 269 F N 0.003 119.905 119.950 -0.079 0.000 2.746 269 F HA 0.294 4.818 4.527 -0.006 0.000 0.313 269 F C 0.707 176.442 175.800 -0.108 0.000 1.095 269 F CA -0.585 57.333 58.000 -0.137 0.000 1.224 269 F CB 0.342 39.212 39.000 -0.215 0.000 1.060 269 F HN -0.144 nan 8.300 nan 0.000 0.584 270 I N 0.334 120.947 120.570 0.073 0.000 2.519 270 I HA 0.211 4.377 4.170 -0.006 0.000 0.287 270 I C 0.672 176.795 176.117 0.009 0.000 1.047 270 I CA -0.203 61.117 61.300 0.033 0.000 1.381 270 I CB 0.310 38.321 38.000 0.017 0.000 1.417 270 I HN 0.062 nan 8.210 nan 0.000 0.540 271 I N 2.542 123.117 120.570 0.009 0.000 4.526 271 I HA 0.550 4.716 4.170 -0.006 0.000 0.330 271 I C 0.566 176.684 176.117 0.002 0.000 1.323 271 I CA 0.099 61.401 61.300 0.002 0.000 1.218 271 I CB 0.349 38.352 38.000 0.006 0.000 1.233 271 I HN 0.679 nan 8.210 nan 0.000 0.430 272 A N 0.862 123.685 122.820 0.004 0.000 2.488 272 A HA 0.585 4.902 4.320 -0.006 0.000 0.298 272 A C 0.428 178.015 177.584 0.005 0.000 1.044 272 A CA -0.549 51.491 52.037 0.004 0.000 0.693 272 A CB 1.862 20.865 19.000 0.006 0.000 1.272 272 A HN 0.068 nan 8.150 nan 0.000 0.402 273 R N 0.536 121.040 120.500 0.005 0.000 2.126 273 R HA -0.008 4.328 4.340 -0.006 0.000 0.224 273 R C 0.966 177.272 176.300 0.010 0.000 1.128 273 R CA 2.530 58.635 56.100 0.007 0.000 0.895 273 R CB -0.018 30.287 30.300 0.008 0.000 0.817 273 R HN 0.876 nan 8.270 nan 0.000 0.435 274 R N -2.304 118.202 120.500 0.010 0.000 3.626 274 R HA 0.233 4.570 4.340 -0.006 0.000 0.125 274 R C -1.383 174.924 176.300 0.011 0.000 0.668 274 R CA -0.773 55.334 56.100 0.012 0.000 0.446 274 R CB 0.294 30.603 30.300 0.014 0.000 1.173 274 R HN 0.031 nan 8.270 nan 0.000 0.332 275 K N 0.778 121.186 120.400 0.012 0.000 2.550 275 K HA 0.616 4.933 4.320 -0.006 0.000 0.252 275 K C -1.117 175.490 176.600 0.012 0.000 0.943 275 K CA -0.973 55.320 56.287 0.011 0.000 0.806 275 K CB 2.543 35.050 32.500 0.010 0.000 1.289 275 K HN 0.333 nan 8.250 nan 0.000 0.435 276 K N 0.000 120.406 120.400 0.011 0.000 2.780 276 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 276 K CA 0.000 56.293 56.287 0.011 0.000 0.838 276 K CB 0.000 32.508 32.500 0.013 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543