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 3kiw_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 A 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 0.000 177.561 177.584 -0.038 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 3 V N 1.197 121.075 119.914 -0.059 0.000 3.411 3 V HA -0.161 3.959 4.120 0.000 0.000 0.484 3 V C 0.001 176.077 176.094 -0.031 0.000 0.682 3 V CA 1.128 63.402 62.300 -0.043 0.000 2.023 3 V CB -1.608 30.206 31.823 -0.015 0.000 2.468 3 V HN 0.738 nan 8.190 nan 0.000 0.502 4 K N 3.654 124.031 120.400 -0.038 0.000 2.168 4 K HA 0.671 4.991 4.320 0.000 0.000 0.258 4 K C -0.026 176.549 176.600 -0.041 0.000 1.010 4 K CA -0.490 55.744 56.287 -0.089 0.000 0.929 4 K CB 1.159 33.562 32.500 -0.162 0.000 0.998 4 K HN 0.632 nan 8.250 nan 0.000 0.479 5 K N 1.122 121.450 120.400 -0.120 0.000 2.395 5 K HA 0.496 4.816 4.320 0.000 0.000 0.247 5 K C -1.425 175.114 176.600 -0.102 0.000 0.973 5 K CA -0.743 55.567 56.287 0.039 0.000 0.828 5 K CB 0.927 33.453 32.500 0.044 0.000 1.272 5 K HN 0.256 nan 8.250 nan 0.000 0.439 6 F N 1.283 121.247 119.950 0.023 0.000 2.551 6 F HA 0.443 4.970 4.527 0.000 0.000 0.316 6 F C 0.278 176.093 175.800 0.025 0.000 1.089 6 F CA -0.936 57.095 58.000 0.052 0.000 0.915 6 F CB 1.474 40.475 39.000 0.002 0.000 1.186 6 F HN 0.252 nan 8.300 nan 0.000 0.456 7 K N 2.799 123.376 120.400 0.296 0.000 2.286 7 K HA 0.129 4.449 4.320 0.000 0.000 0.256 7 K C -2.223 174.446 176.600 0.115 0.000 0.999 7 K CA -1.206 55.205 56.287 0.206 0.000 0.908 7 K CB 0.162 32.815 32.500 0.254 0.000 0.981 7 K HN 0.279 nan 8.250 nan 0.000 0.500 8 P HA 0.046 nan 4.420 nan 0.000 0.225 8 P C -1.040 176.233 177.300 -0.045 0.000 1.830 8 P CA -0.108 62.919 63.100 -0.121 0.000 1.051 8 P CB -0.532 31.077 31.700 -0.150 0.000 1.929 9 Y N -0.298 119.990 120.300 -0.019 0.000 2.645 9 Y HA 0.608 5.158 4.550 0.000 0.000 0.307 9 Y C 0.132 176.018 175.900 -0.022 0.000 1.151 9 Y CA -0.989 57.105 58.100 -0.010 0.000 1.291 9 Y CB -0.127 38.343 38.460 0.017 0.000 1.135 9 Y HN 0.139 nan 8.280 nan 0.000 0.523 10 T N 1.202 115.650 114.554 -0.176 0.000 3.542 10 T HA 0.153 4.503 4.350 0.000 0.000 0.433 10 T C -3.173 171.386 174.700 -0.235 0.000 1.572 10 T CA -1.053 60.949 62.100 -0.163 0.000 1.107 10 T CB 1.045 69.806 68.868 -0.177 0.000 1.511 10 T HN 0.039 nan 8.240 nan 0.000 0.456 11 P HA 0.180 nan 4.420 nan 0.000 0.291 11 P C 0.664 177.840 177.300 -0.207 0.000 1.287 11 P CA 1.257 64.241 63.100 -0.194 0.000 0.767 11 P CB 0.033 31.668 31.700 -0.108 0.000 1.290 12 S N -3.350 112.254 115.700 -0.160 0.000 3.179 12 S HA -0.271 4.199 4.470 0.000 0.000 0.318 12 S C 0.879 175.345 174.600 -0.224 0.000 1.261 12 S CA 1.711 59.829 58.200 -0.136 0.000 1.003 12 S CB -2.168 60.957 63.200 -0.125 0.000 1.094 12 S HN 0.794 nan 8.310 nan 0.000 0.661 13 R N -0.202 120.109 120.500 -0.315 0.000 2.496 13 R HA 0.309 4.649 4.340 0.000 0.000 0.369 13 R C 1.602 177.664 176.300 -0.396 0.000 0.896 13 R CA 0.176 56.030 56.100 -0.411 0.000 1.147 13 R CB 0.282 30.254 30.300 -0.546 0.000 1.697 13 R HN 0.476 nan 8.270 nan 0.000 0.518 14 R N -0.307 119.900 120.500 -0.487 0.000 2.100 14 R HA 0.059 4.399 4.340 0.000 0.000 0.220 14 R C 0.500 176.463 176.300 -0.563 0.000 1.091 14 R CA 1.388 57.124 56.100 -0.608 0.000 0.986 14 R CB 0.038 29.770 30.300 -0.946 0.000 0.888 14 R HN 0.162 nan 8.270 nan 0.000 0.444 15 F N 0.203 120.117 119.950 -0.059 0.000 2.678 15 F HA 0.246 4.773 4.527 0.000 0.000 0.291 15 F C 1.199 176.981 175.800 -0.030 0.000 1.123 15 F CA -0.685 57.294 58.000 -0.034 0.000 1.395 15 F CB 0.002 38.974 39.000 -0.047 0.000 1.121 15 F HN -0.051 nan 8.300 nan 0.000 0.592 16 M N 2.485 122.108 119.600 0.038 0.000 2.240 16 M HA 0.045 4.525 4.480 0.000 0.000 0.346 16 M C 0.043 176.397 176.300 0.089 0.000 1.236 16 M CA 0.829 56.109 55.300 -0.033 0.000 0.986 16 M CB 0.379 32.825 32.600 -0.256 0.000 1.786 16 M HN 0.230 nan 8.290 nan 0.000 0.457 17 T N 2.680 117.311 114.554 0.129 0.000 2.916 17 T HA 0.738 5.088 4.350 0.000 0.000 0.305 17 T C -0.996 173.839 174.700 0.226 0.000 1.119 17 T CA -0.988 61.255 62.100 0.237 0.000 1.008 17 T CB 1.665 70.614 68.868 0.135 0.000 1.129 17 T HN 0.528 nan 8.240 nan 0.000 0.480 18 V N 1.685 121.765 119.914 0.277 0.000 2.823 18 V HA 0.825 4.945 4.120 0.000 0.000 0.312 18 V C 0.780 176.872 176.094 -0.004 0.000 1.072 18 V CA -1.037 61.382 62.300 0.199 0.000 0.937 18 V CB 1.813 33.854 31.823 0.363 0.000 1.013 18 V HN 1.394 nan 8.190 nan 0.000 0.430 19 A N 1.779 124.502 122.820 -0.161 0.000 2.483 19 A HA 0.294 4.614 4.320 0.000 0.000 0.238 19 A C 0.132 177.310 177.584 -0.677 0.000 1.070 19 A CA 0.138 51.942 52.037 -0.389 0.000 0.770 19 A CB -0.140 18.607 19.000 -0.421 0.000 1.008 19 A HN 1.005 nan 8.150 nan 0.000 0.497 20 D N 1.331 121.485 120.400 -0.410 0.000 2.422 20 D HA 0.334 4.974 4.640 0.000 0.000 0.227 20 D C -0.802 175.340 176.300 -0.264 0.000 1.190 20 D CA -0.182 53.650 54.000 -0.280 0.000 0.905 20 D CB -0.465 40.265 40.800 -0.116 0.000 1.034 20 D HN 0.299 nan 8.370 nan 0.000 0.507 21 F N 2.857 122.843 119.950 0.060 0.000 2.662 21 F HA 0.118 4.645 4.527 0.000 0.000 0.365 21 F C 1.854 177.676 175.800 0.037 0.000 1.222 21 F CA -0.355 57.682 58.000 0.062 0.000 1.315 21 F CB -0.304 38.732 39.000 0.060 0.000 1.711 21 F HN 0.375 nan 8.300 nan 0.000 0.651 22 S N -1.151 114.624 115.700 0.124 0.000 2.452 22 S HA -0.040 4.430 4.470 0.000 0.000 0.225 22 S C 1.803 176.450 174.600 0.078 0.000 1.057 22 S CA 0.015 58.266 58.200 0.085 0.000 0.949 22 S CB -0.068 63.156 63.200 0.040 0.000 0.836 22 S HN 0.324 nan 8.310 nan 0.000 0.518 23 E N 2.612 122.853 120.200 0.068 0.000 2.058 23 E HA -0.118 4.232 4.350 0.000 0.000 0.194 23 E C 2.351 178.991 176.600 0.068 0.000 0.997 23 E CA 1.372 57.804 56.400 0.054 0.000 0.801 23 E CB -0.706 29.017 29.700 0.037 0.000 0.746 23 E HN 0.671 nan 8.360 nan 0.000 0.450 24 I N 0.731 121.368 120.570 0.111 0.000 2.053 24 I HA -0.223 3.947 4.170 0.000 0.000 0.236 24 I C 0.689 176.850 176.117 0.073 0.000 1.038 24 I CA 1.267 62.632 61.300 0.108 0.000 1.304 24 I CB -2.139 35.968 38.000 0.179 0.000 1.023 24 I HN -0.034 nan 8.210 nan 0.000 0.395 25 T N 1.754 116.353 114.554 0.076 0.000 1.457 25 T HA -0.223 4.127 4.350 0.000 0.000 0.639 25 T C 0.344 175.064 174.700 0.032 0.000 0.980 25 T CA 1.686 63.815 62.100 0.048 0.000 3.287 25 T CB -0.500 68.395 68.868 0.045 0.000 1.897 25 T HN 0.649 nan 8.240 nan 0.000 0.385 26 K N 0.441 120.854 120.400 0.023 0.000 4.387 26 K HA -0.024 4.296 4.320 0.000 0.000 0.290 26 K C 0.025 176.638 176.600 0.022 0.000 0.936 26 K CA 1.691 57.989 56.287 0.018 0.000 0.890 26 K CB -1.505 31.004 32.500 0.014 0.000 1.617 26 K HN 1.210 nan 8.250 nan 0.000 0.437 27 T N -1.010 113.557 114.554 0.022 0.000 1.959 27 T HA 0.041 4.391 4.350 0.000 0.000 0.656 27 T C -0.000 174.716 174.700 0.027 0.000 0.981 27 T CA 0.365 62.482 62.100 0.030 0.000 3.169 27 T CB -0.160 68.736 68.868 0.047 0.000 1.986 27 T HN 0.429 nan 8.240 nan 0.000 0.414 28 E N 2.918 123.125 120.200 0.010 0.000 2.564 28 E HA 0.272 4.622 4.350 0.000 0.000 0.203 28 E C -2.282 174.320 176.600 0.002 0.000 0.867 28 E CA -0.058 56.333 56.400 -0.014 0.000 1.250 28 E CB -0.139 29.520 29.700 -0.068 0.000 1.215 28 E HN 0.548 nan 8.360 nan 0.000 0.566 29 P HA 0.089 nan 4.420 nan 0.000 0.276 29 P C -0.184 177.147 177.300 0.053 0.000 1.253 29 P CA 0.162 63.273 63.100 0.018 0.000 0.766 29 P CB 0.949 32.655 31.700 0.010 0.000 0.845 30 E N 2.266 122.506 120.200 0.067 0.000 2.521 30 E HA -0.092 4.258 4.350 0.000 0.000 0.265 30 E C 0.224 176.902 176.600 0.130 0.000 1.291 30 E CA 0.295 56.771 56.400 0.125 0.000 1.092 30 E CB 0.199 29.960 29.700 0.101 0.000 0.992 30 E HN 0.287 nan 8.360 nan 0.000 0.492 31 K N 0.862 121.372 120.400 0.183 0.000 2.206 31 K HA 0.051 4.371 4.320 0.000 0.000 0.268 31 K C 0.744 177.352 176.600 0.014 0.000 1.111 31 K CA 0.156 56.467 56.287 0.041 0.000 0.955 31 K CB -0.027 32.378 32.500 -0.157 0.000 1.406 31 K HN 0.342 nan 8.250 nan 0.000 0.427 32 S N 3.888 119.597 115.700 0.015 0.000 2.512 32 S HA -0.164 4.307 4.470 0.000 0.000 0.253 32 S C 1.263 175.857 174.600 -0.010 0.000 0.984 32 S CA 1.324 59.528 58.200 0.008 0.000 0.962 32 S CB -0.203 63.001 63.200 0.006 0.000 0.747 32 S HN 0.722 nan 8.310 nan 0.000 0.525 33 L N 0.519 121.722 121.223 -0.033 0.000 2.115 33 L HA 0.054 4.394 4.340 0.000 0.000 0.200 33 L C 2.299 179.135 176.870 -0.056 0.000 1.094 33 L CA 1.315 56.127 54.840 -0.048 0.000 0.769 33 L CB -0.503 41.515 42.059 -0.069 0.000 0.931 33 L HN 0.345 nan 8.230 nan 0.000 0.455 34 V N -1.572 118.284 119.914 -0.097 0.000 2.221 34 V HA -0.192 3.928 4.120 0.000 0.000 0.240 34 V C 2.618 178.690 176.094 -0.036 0.000 1.041 34 V CA 1.652 63.894 62.300 -0.097 0.000 0.991 34 V CB -1.356 30.340 31.823 -0.211 0.000 0.634 34 V HN 0.453 nan 8.190 nan 0.000 0.450 35 K N 2.275 122.682 120.400 0.011 0.000 2.032 35 K HA -0.168 4.152 4.320 0.000 0.000 0.218 35 K C -0.766 175.838 176.600 0.005 0.000 1.054 35 K CA 2.604 58.898 56.287 0.011 0.000 0.941 35 K CB -2.374 30.181 32.500 0.092 0.000 0.720 35 K HN 0.565 nan 8.250 nan 0.000 0.449 36 P HA -0.193 nan 4.420 nan 0.000 0.038 36 P C -0.488 176.839 177.300 0.045 0.000 0.661 36 P CA 0.820 63.937 63.100 0.029 0.000 1.000 36 P CB -0.941 30.769 31.700 0.017 0.000 1.812 37 L N 0.331 121.595 121.223 0.069 0.000 2.345 37 L HA 0.278 4.618 4.340 0.000 0.000 0.274 37 L C 0.985 177.934 176.870 0.132 0.000 0.999 37 L CA -1.013 53.896 54.840 0.115 0.000 0.849 37 L CB 1.735 43.915 42.059 0.202 0.000 1.220 37 L HN -0.027 nan 8.230 nan 0.000 0.422 38 K N 5.588 126.043 120.400 0.092 0.000 2.405 38 K HA -0.031 4.289 4.320 0.000 0.000 0.276 38 K C -0.201 176.455 176.600 0.093 0.000 1.099 38 K CA 0.148 56.483 56.287 0.080 0.000 1.120 38 K CB 0.474 33.006 32.500 0.053 0.000 0.877 38 K HN 0.478 nan 8.250 nan 0.000 0.472 39 K N 3.769 124.234 120.400 0.109 0.000 2.205 39 K HA 0.099 4.419 4.320 0.000 0.000 0.279 39 K C -0.958 175.670 176.600 0.046 0.000 1.027 39 K CA -0.425 55.914 56.287 0.087 0.000 0.932 39 K CB 0.926 33.503 32.500 0.130 0.000 1.032 39 K HN 0.517 nan 8.250 nan 0.000 0.466 40 T N 2.602 117.164 114.554 0.014 0.000 2.749 40 T HA 0.296 4.646 4.350 0.000 0.000 0.295 40 T C 0.171 174.880 174.700 0.014 0.000 0.936 40 T CA -0.657 61.450 62.100 0.012 0.000 1.060 40 T CB 1.311 70.179 68.868 -0.000 0.000 0.904 40 T HN 0.693 nan 8.240 nan 0.000 0.500 41 G N 0.892 109.707 108.800 0.025 0.000 2.389 41 G HA2 0.691 4.651 3.960 0.000 0.000 0.328 41 G HA3 0.691 4.651 3.960 0.000 0.000 0.328 41 G C -0.187 174.728 174.900 0.024 0.000 1.133 41 G CA -0.847 44.272 45.100 0.031 0.000 0.891 41 G HN 1.017 nan 8.290 nan 0.000 0.485 42 G N 0.931 109.746 108.800 0.025 0.000 2.046 42 G HA2 0.386 4.346 3.960 0.000 0.000 0.245 42 G HA3 0.386 4.346 3.960 0.000 0.000 0.245 42 G C 0.035 174.947 174.900 0.019 0.000 1.723 42 G CA -0.734 44.378 45.100 0.020 0.000 0.909 42 G HN 0.895 nan 8.290 nan 0.000 0.737 43 R N 0.871 121.383 120.500 0.020 0.000 2.346 43 R HA 0.269 4.609 4.340 0.000 0.000 0.225 43 R C 0.606 176.909 176.300 0.005 0.000 0.987 43 R CA -0.132 55.979 56.100 0.018 0.000 1.106 43 R CB -0.507 29.806 30.300 0.023 0.000 1.090 43 R HN 0.668 nan 8.270 nan 0.000 0.502 44 N N -1.266 117.435 118.700 0.002 0.000 3.227 44 N HA 0.035 4.775 4.740 0.000 0.000 0.241 44 N C -1.163 174.343 175.510 -0.006 0.000 1.480 44 N CA -0.753 52.294 53.050 -0.005 0.000 0.886 44 N CB 0.085 38.568 38.487 -0.008 0.000 1.406 44 N HN 0.099 nan 8.380 nan 0.000 0.514 45 N N -0.280 118.414 118.700 -0.010 0.000 2.307 45 N HA 0.098 4.838 4.740 0.000 0.000 0.278 45 N C -0.572 174.933 175.510 -0.008 0.000 1.313 45 N CA 0.007 53.051 53.050 -0.011 0.000 0.938 45 N CB -0.261 38.216 38.487 -0.016 0.000 1.057 45 N HN 0.524 nan 8.380 nan 0.000 0.479 46 Q N -0.237 119.557 119.800 -0.008 0.000 2.409 46 Q HA 0.400 4.740 4.340 0.000 0.000 0.240 46 Q C 0.670 176.666 176.000 -0.005 0.000 1.226 46 Q CA 0.748 56.547 55.803 -0.006 0.000 0.895 46 Q CB -0.158 28.576 28.738 -0.006 0.000 1.491 46 Q HN 0.877 nan 8.270 nan 0.000 0.509 47 G N 1.296 110.094 108.800 -0.004 0.000 3.050 47 G HA2 -0.230 3.730 3.960 0.000 0.000 0.234 47 G HA3 -0.230 3.730 3.960 0.000 0.000 0.234 47 G C -0.699 174.199 174.900 -0.003 0.000 1.521 47 G CA -0.817 44.281 45.100 -0.003 0.000 1.090 47 G HN 0.482 nan 8.290 nan 0.000 0.556 48 R N 1.130 121.628 120.500 -0.004 0.000 2.758 48 R HA 0.300 4.640 4.340 0.000 0.000 0.263 48 R C 0.771 177.066 176.300 -0.008 0.000 1.010 48 R CA 0.078 56.175 56.100 -0.004 0.000 1.114 48 R CB -0.237 30.062 30.300 -0.001 0.000 0.985 48 R HN 0.994 nan 8.270 nan 0.000 0.439 49 I N 1.055 121.618 120.570 -0.011 0.000 2.496 49 I HA -0.030 4.140 4.170 0.000 0.000 0.285 49 I C 0.891 176.999 176.117 -0.015 0.000 1.080 49 I CA 0.221 61.510 61.300 -0.018 0.000 1.404 49 I CB 1.021 38.999 38.000 -0.037 0.000 1.403 49 I HN 0.788 nan 8.210 nan 0.000 0.539 50 T N 3.254 117.798 114.554 -0.017 0.000 3.010 50 T HA 0.288 4.638 4.350 0.000 0.000 0.257 50 T C 0.177 174.871 174.700 -0.011 0.000 1.020 50 T CA -0.155 61.932 62.100 -0.020 0.000 0.938 50 T CB 0.076 68.923 68.868 -0.034 0.000 1.049 50 T HN 0.304 nan 8.240 nan 0.000 0.522 51 V N 2.684 122.593 119.914 -0.009 0.000 2.445 51 V HA 0.420 4.540 4.120 0.000 0.000 0.283 51 V C -0.228 175.837 176.094 -0.049 0.000 1.014 51 V CA -1.280 61.025 62.300 0.008 0.000 0.852 51 V CB 1.244 33.083 31.823 0.027 0.000 1.021 51 V HN 0.335 nan 8.190 nan 0.000 0.435 52 R N 3.479 123.892 120.500 -0.145 0.000 2.758 52 R HA 0.187 4.527 4.340 0.000 0.000 0.263 52 R C 0.136 176.203 176.300 -0.389 0.000 1.010 52 R CA 0.130 55.906 56.100 -0.540 0.000 1.114 52 R CB -0.088 29.551 30.300 -1.103 0.000 0.985 52 R HN 0.603 nan 8.270 nan 0.000 0.439 53 F N -1.583 118.344 119.950 -0.038 0.000 3.074 53 F HA -0.269 4.258 4.527 0.000 0.000 0.287 53 F C -0.076 175.727 175.800 0.005 0.000 0.932 53 F CA 0.469 58.449 58.000 -0.034 0.000 0.995 53 F CB -1.443 37.499 39.000 -0.097 0.000 0.966 53 F HN 0.435 nan 8.300 nan 0.000 0.721 54 R N 0.418 120.990 120.500 0.121 0.000 2.854 54 R HA 0.919 5.259 4.340 0.000 0.000 0.271 54 R C 0.597 176.948 176.300 0.085 0.000 0.996 54 R CA -0.666 55.496 56.100 0.103 0.000 0.961 54 R CB 1.537 31.880 30.300 0.072 0.000 1.182 54 R HN 0.707 nan 8.270 nan 0.000 0.479 55 G N -0.814 108.038 108.800 0.087 0.000 2.406 55 G HA2 0.374 4.334 3.960 0.000 0.000 0.680 55 G HA3 0.374 4.334 3.960 0.000 0.000 0.680 55 G C -0.110 174.844 174.900 0.089 0.000 1.338 55 G CA 0.154 45.300 45.100 0.077 0.000 0.941 55 G HN 1.034 nan 8.290 nan 0.000 0.633 56 G N -1.049 107.799 108.800 0.080 0.000 2.796 56 G HA2 0.479 4.439 3.960 0.000 0.000 0.226 56 G HA3 0.479 4.439 3.960 0.000 0.000 0.226 56 G C 1.415 176.384 174.900 0.114 0.000 1.381 56 G CA 1.306 46.460 45.100 0.090 0.000 0.867 56 G HN 3.241 nan 8.290 nan 0.000 0.552 57 G N -1.635 107.250 108.800 0.143 0.000 3.190 57 G HA2 0.323 4.283 3.960 0.000 0.000 0.686 57 G HA3 0.323 4.283 3.960 0.000 0.000 0.686 57 G C -0.041 174.957 174.900 0.164 0.000 1.033 57 G CA 0.710 45.923 45.100 0.188 0.000 0.797 57 G HN 2.385 nan 8.290 nan 0.000 0.567 58 H N 0.804 119.920 119.070 0.077 0.000 3.187 58 H HA 0.099 4.655 4.556 0.000 0.000 0.311 58 H C 1.283 176.633 175.328 0.038 0.000 0.986 58 H CA 1.455 57.516 56.048 0.021 0.000 1.323 58 H CB 0.528 30.284 29.762 -0.009 0.000 1.220 58 H HN 0.874 nan 8.280 nan 0.000 0.591 59 K N 2.692 123.074 120.400 -0.029 0.000 2.455 59 K HA 0.081 4.401 4.320 0.000 0.000 0.269 59 K C -0.413 176.357 176.600 0.283 0.000 0.972 59 K CA 0.238 56.587 56.287 0.102 0.000 0.938 59 K CB 0.511 33.000 32.500 -0.019 0.000 0.931 59 K HN 0.704 nan 8.250 nan 0.000 0.507 60 R N 3.271 123.871 120.500 0.168 0.000 2.522 60 R HA 0.305 4.645 4.340 0.000 0.000 0.273 60 R C -1.845 174.532 176.300 0.128 0.000 1.133 60 R CA -0.783 55.412 56.100 0.158 0.000 0.969 60 R CB 0.622 31.014 30.300 0.154 0.000 1.235 60 R HN 0.435 nan 8.270 nan 0.000 0.433 61 L N 4.497 125.791 121.223 0.118 0.000 2.295 61 L HA 0.352 4.692 4.340 0.000 0.000 0.285 61 L C -0.796 176.153 176.870 0.131 0.000 1.035 61 L CA -0.546 54.361 54.840 0.111 0.000 0.806 61 L CB 0.959 43.064 42.059 0.077 0.000 1.214 61 L HN 0.584 nan 8.230 nan 0.000 0.426 62 Y N 4.015 124.333 120.300 0.029 0.000 2.393 62 Y HA 0.383 4.933 4.550 0.000 0.000 0.338 62 Y C 0.025 175.934 175.900 0.015 0.000 1.029 62 Y CA -0.611 57.498 58.100 0.014 0.000 1.239 62 Y CB 0.410 38.879 38.460 0.014 0.000 1.170 62 Y HN 0.506 nan 8.280 nan 0.000 0.515 63 R N 7.115 127.179 120.500 -0.728 0.000 2.210 63 R HA 0.249 4.589 4.340 0.000 0.000 0.338 63 R C -0.535 175.104 176.300 -1.102 0.000 1.062 63 R CA -0.486 55.242 56.100 -0.620 0.000 0.902 63 R CB 0.320 30.338 30.300 -0.470 0.000 1.050 63 R HN 0.811 nan 8.270 nan 0.000 0.461 64 I N 5.468 125.609 120.570 -0.715 0.000 2.505 64 I HA 0.096 4.266 4.170 0.000 0.000 0.287 64 I C -0.117 175.887 176.117 -0.188 0.000 1.104 64 I CA -0.148 60.900 61.300 -0.419 0.000 1.387 64 I CB 0.097 38.060 38.000 -0.063 0.000 1.404 64 I HN 0.538 nan 8.210 nan 0.000 0.528 65 I N 6.287 126.711 120.570 -0.243 0.000 2.982 65 I HA 0.471 4.641 4.170 0.000 0.000 0.312 65 I C -0.969 174.967 176.117 -0.302 0.000 1.041 65 I CA -0.709 60.441 61.300 -0.251 0.000 1.053 65 I CB 1.702 39.457 38.000 -0.410 0.000 1.248 65 I HN 0.577 nan 8.210 nan 0.000 0.471 66 D N 3.280 123.545 120.400 -0.226 0.000 2.441 66 D HA 0.256 4.896 4.640 0.000 0.000 0.221 66 D C -0.130 176.103 176.300 -0.113 0.000 1.156 66 D CA -0.016 53.885 54.000 -0.164 0.000 0.896 66 D CB -0.465 40.275 40.800 -0.100 0.000 1.028 66 D HN 0.447 nan 8.370 nan 0.000 0.509 67 F N 2.928 122.820 119.950 -0.096 0.000 2.692 67 F HA 0.111 4.638 4.527 0.000 0.000 0.303 67 F C 0.638 176.296 175.800 -0.237 0.000 1.114 67 F CA -0.437 57.499 58.000 -0.106 0.000 1.361 67 F CB 0.285 39.264 39.000 -0.035 0.000 1.063 67 F HN 0.224 nan 8.300 nan 0.000 0.550 68 K N -0.401 119.837 120.400 -0.270 0.000 2.687 68 K HA 0.384 4.704 4.320 0.000 0.000 0.249 68 K C -0.119 175.887 176.600 -0.990 0.000 0.994 68 K CA -0.723 55.025 56.287 -0.899 0.000 0.913 68 K CB 1.377 33.108 32.500 -1.281 0.000 1.202 68 K HN -0.033 nan 8.250 nan 0.000 0.460 69 R N 1.260 121.273 120.500 -0.812 0.000 2.246 69 R HA 0.006 4.346 4.340 0.000 0.000 0.199 69 R C 0.762 176.682 176.300 -0.634 0.000 0.984 69 R CA 0.703 56.447 56.100 -0.594 0.000 1.015 69 R CB 0.005 30.114 30.300 -0.318 0.000 0.930 69 R HN 0.832 nan 8.270 nan 0.000 0.475 70 W N 1.764 122.747 121.300 -0.528 0.000 2.504 70 W HA -0.104 4.556 4.660 0.000 0.000 0.257 70 W C 0.619 177.044 176.519 -0.156 0.000 1.225 70 W CA -0.094 57.001 57.345 -0.417 0.000 1.205 70 W CB -0.576 28.764 29.460 -0.200 0.000 1.137 70 W HN -0.103 nan 8.180 nan 0.000 0.612 71 D N 1.721 121.995 120.400 -0.210 0.000 2.137 71 D HA -0.181 4.459 4.640 0.000 0.000 0.189 71 D C 0.760 177.054 176.300 -0.009 0.000 0.998 71 D CA 1.964 55.945 54.000 -0.032 0.000 0.839 71 D CB -0.421 40.255 40.800 -0.207 0.000 0.962 71 D HN 0.327 nan 8.370 nan 0.000 0.446 72 K N 1.255 121.598 120.400 -0.094 0.000 2.319 72 K HA 0.325 4.645 4.320 0.000 0.000 0.237 72 K C -0.484 176.151 176.600 0.059 0.000 1.113 72 K CA -0.309 55.953 56.287 -0.042 0.000 1.072 72 K CB 1.605 33.998 32.500 -0.179 0.000 1.734 72 K HN -0.114 nan 8.250 nan 0.000 0.429 73 V N 0.991 120.954 119.914 0.082 0.000 2.715 73 V HA 0.115 4.235 4.120 0.000 0.000 0.299 73 V C 1.679 177.842 176.094 0.114 0.000 1.054 73 V CA 0.712 63.081 62.300 0.116 0.000 1.077 73 V CB 0.595 32.510 31.823 0.153 0.000 0.972 73 V HN 1.035 nan 8.190 nan 0.000 0.484 74 G N 3.675 112.548 108.800 0.121 0.000 2.413 74 G HA2 -0.307 3.653 3.960 0.000 0.000 0.259 74 G HA3 -0.307 3.653 3.960 0.000 0.000 0.259 74 G C 0.265 175.225 174.900 0.100 0.000 1.003 74 G CA 0.595 45.757 45.100 0.103 0.000 0.629 74 G HN 0.672 nan 8.290 nan 0.000 0.548 75 I N 4.023 124.669 120.570 0.125 0.000 2.452 75 I HA 0.245 4.415 4.170 0.000 0.000 0.287 75 I C -1.018 175.203 176.117 0.174 0.000 1.079 75 I CA -1.794 59.599 61.300 0.154 0.000 1.387 75 I CB 1.002 39.118 38.000 0.193 0.000 1.404 75 I HN 0.074 nan 8.210 nan 0.000 0.522 76 P HA 0.539 nan 4.420 nan 0.000 0.297 76 P C -1.233 176.001 177.300 -0.111 0.000 1.307 76 P CA -0.481 62.615 63.100 -0.006 0.000 0.773 76 P CB 1.697 33.397 31.700 0.001 0.000 1.265 77 A N -0.623 122.061 122.820 -0.227 0.000 2.560 77 A HA 0.399 4.719 4.320 0.000 0.000 0.300 77 A C -0.900 176.561 177.584 -0.205 0.000 1.062 77 A CA -0.746 51.106 52.037 -0.308 0.000 0.767 77 A CB 0.883 19.360 19.000 -0.871 0.000 1.288 77 A HN 0.511 nan 8.150 nan 0.000 0.396 78 K N 2.141 122.476 120.400 -0.109 0.000 2.276 78 K HA 0.490 4.810 4.320 0.000 0.000 0.283 78 K C -0.523 176.005 176.600 -0.120 0.000 1.044 78 K CA -0.395 55.844 56.287 -0.080 0.000 0.944 78 K CB 0.870 33.355 32.500 -0.025 0.000 1.012 78 K HN 0.490 nan 8.250 nan 0.000 0.472 79 V N 5.432 125.278 119.914 -0.114 0.000 2.390 79 V HA -0.025 4.095 4.120 0.000 0.000 0.260 79 V C 1.286 177.292 176.094 -0.147 0.000 1.043 79 V CA 0.417 62.642 62.300 -0.126 0.000 1.047 79 V CB -0.039 31.737 31.823 -0.079 0.000 1.066 79 V HN 0.983 nan 8.190 nan 0.000 0.481 80 A N 4.361 127.016 122.820 -0.274 0.000 1.929 80 A HA 0.501 4.821 4.320 0.000 0.000 0.216 80 A C 1.148 178.626 177.584 -0.177 0.000 1.176 80 A CA 1.390 53.231 52.037 -0.326 0.000 0.628 80 A CB 0.054 18.508 19.000 -0.910 0.000 0.816 80 A HN 1.248 nan 8.150 nan 0.000 0.444 81 A N -2.039 120.700 122.820 -0.135 0.000 2.540 81 A HA 0.645 4.965 4.320 0.000 0.000 0.291 81 A C -1.498 176.083 177.584 -0.005 0.000 1.083 81 A CA -0.488 51.520 52.037 -0.047 0.000 0.650 81 A CB 0.314 19.300 19.000 -0.023 0.000 1.292 81 A HN 0.294 nan 8.150 nan 0.000 0.435 82 I N 1.177 121.757 120.570 0.017 0.000 2.499 82 I HA 0.403 4.573 4.170 0.000 0.000 0.288 82 I C -0.408 175.730 176.117 0.035 0.000 1.048 82 I CA -0.312 61.002 61.300 0.023 0.000 1.062 82 I CB 2.074 40.083 38.000 0.015 0.000 1.238 82 I HN 0.878 nan 8.210 nan 0.000 0.426 83 E N 4.866 125.074 120.200 0.014 0.000 2.355 83 E HA 0.374 4.724 4.350 0.000 0.000 0.261 83 E C -1.474 175.134 176.600 0.013 0.000 0.943 83 E CA -0.932 55.484 56.400 0.026 0.000 0.806 83 E CB 2.119 31.836 29.700 0.027 0.000 1.286 83 E HN 0.430 nan 8.360 nan 0.000 0.424 84 Y N 1.151 121.413 120.300 -0.064 0.000 2.319 84 Y HA 0.191 4.741 4.550 0.000 0.000 0.328 84 Y C -0.686 175.147 175.900 -0.111 0.000 1.133 84 Y CA 0.135 58.203 58.100 -0.053 0.000 1.265 84 Y CB 1.014 39.435 38.460 -0.066 0.000 1.218 84 Y HN 0.442 nan 8.280 nan 0.000 0.508 85 D N 8.477 128.578 120.400 -0.498 0.000 2.421 85 D HA 0.244 4.884 4.640 0.000 0.000 0.254 85 D C -2.101 173.953 176.300 -0.410 0.000 1.238 85 D CA -2.377 51.413 54.000 -0.350 0.000 0.919 85 D CB 1.730 42.332 40.800 -0.331 0.000 1.152 85 D HN 0.361 nan 8.370 nan 0.000 0.552 86 P HA -0.081 nan 4.420 nan 0.000 0.234 86 P C 0.183 177.476 177.300 -0.012 0.000 1.162 86 P CA 0.516 63.601 63.100 -0.025 0.000 0.759 86 P CB 0.426 32.214 31.700 0.146 0.000 0.813 87 N N 0.103 118.782 118.700 -0.034 0.000 2.230 87 N HA 0.067 4.807 4.740 0.000 0.000 0.202 87 N C 0.748 176.265 175.510 0.012 0.000 1.119 87 N CA 0.126 53.200 53.050 0.040 0.000 0.851 87 N CB 0.737 39.312 38.487 0.146 0.000 0.990 87 N HN 0.454 nan 8.380 nan 0.000 0.497 88 R N -1.471 118.987 120.500 -0.071 0.000 2.716 88 R HA 0.319 4.659 4.340 0.000 0.000 0.271 88 R C 0.595 176.786 176.300 -0.180 0.000 1.028 88 R CA -0.581 55.471 56.100 -0.080 0.000 0.883 88 R CB 0.324 30.600 30.300 -0.041 0.000 1.250 88 R HN -0.140 nan 8.270 nan 0.000 0.465 89 S N 0.169 115.738 115.700 -0.219 0.000 2.383 89 S HA -0.021 4.449 4.470 0.000 0.000 0.227 89 S C 1.243 175.614 174.600 -0.381 0.000 1.026 89 S CA 0.529 58.440 58.200 -0.481 0.000 0.981 89 S CB -0.308 62.597 63.200 -0.492 0.000 0.818 89 S HN 0.743 nan 8.310 nan 0.000 0.472 90 A N 2.366 125.054 122.820 -0.221 0.000 2.310 90 A HA 0.608 4.928 4.320 0.000 0.000 0.260 90 A C 0.645 178.124 177.584 -0.175 0.000 1.112 90 A CA -0.506 51.434 52.037 -0.162 0.000 0.804 90 A CB 0.332 19.274 19.000 -0.096 0.000 1.081 90 A HN 0.353 nan 8.150 nan 0.000 0.499 91 R N -0.921 119.499 120.500 -0.133 0.000 2.856 91 R HA 0.686 5.026 4.340 0.000 0.000 0.258 91 R C -0.601 175.623 176.300 -0.126 0.000 1.066 91 R CA -0.497 55.527 56.100 -0.127 0.000 1.045 91 R CB 1.140 31.404 30.300 -0.060 0.000 1.178 91 R HN 0.833 nan 8.270 nan 0.000 0.499 92 I N -2.490 117.992 120.570 -0.146 0.000 2.769 92 I HA 0.707 4.877 4.170 0.000 0.000 0.298 92 I C -0.830 175.241 176.117 -0.077 0.000 1.128 92 I CA -1.184 60.025 61.300 -0.152 0.000 1.031 92 I CB 2.503 40.301 38.000 -0.337 0.000 1.235 92 I HN 0.483 nan 8.210 nan 0.000 0.423 93 A N 6.763 129.585 122.820 0.004 0.000 2.288 93 A HA 0.590 4.910 4.320 0.000 0.000 0.320 93 A C -0.549 177.132 177.584 0.162 0.000 1.217 93 A CA -0.638 51.430 52.037 0.052 0.000 0.840 93 A CB 1.209 20.218 19.000 0.015 0.000 1.179 93 A HN 0.789 nan 8.150 nan 0.000 0.504 94 L N 5.184 126.519 121.223 0.186 0.000 2.281 94 L HA 0.586 4.926 4.340 0.000 0.000 0.285 94 L C -1.394 175.415 176.870 -0.102 0.000 1.074 94 L CA -0.241 54.676 54.840 0.129 0.000 0.817 94 L CB 0.356 42.479 42.059 0.107 0.000 1.168 94 L HN 0.622 nan 8.230 nan 0.000 0.434 95 L N 3.651 124.810 121.223 -0.106 0.000 2.362 95 L HA 0.564 4.904 4.340 0.000 0.000 0.271 95 L C -0.559 176.270 176.870 -0.069 0.000 1.002 95 L CA -0.688 54.045 54.840 -0.179 0.000 0.818 95 L CB 1.329 43.284 42.059 -0.174 0.000 1.298 95 L HN 0.360 nan 8.230 nan 0.000 0.420 96 H N 1.925 120.953 119.070 -0.070 0.000 2.641 96 H HA 0.401 4.957 4.556 0.000 0.000 0.295 96 H C -0.815 174.502 175.328 -0.019 0.000 1.070 96 H CA -0.649 55.389 56.048 -0.017 0.000 1.257 96 H CB 0.220 29.971 29.762 -0.020 0.000 1.393 96 H HN 0.541 nan 8.280 nan 0.000 0.464 97 Y N 0.991 121.334 120.300 0.071 0.000 2.426 97 Y HA -0.102 4.448 4.550 0.000 0.000 0.344 97 Y C 1.860 177.774 175.900 0.022 0.000 1.256 97 Y CA -0.053 58.064 58.100 0.028 0.000 1.451 97 Y CB 0.669 39.130 38.460 0.000 0.000 1.342 97 Y HN 0.324 nan 8.280 nan 0.000 0.600 98 V N 0.436 120.448 119.914 0.163 0.000 2.809 98 V HA -0.209 3.911 4.120 0.000 0.000 0.256 98 V C 1.502 177.642 176.094 0.077 0.000 1.080 98 V CA 1.667 64.022 62.300 0.090 0.000 1.102 98 V CB -0.443 31.420 31.823 0.066 0.000 0.705 98 V HN 0.771 nan 8.190 nan 0.000 0.475 99 D N 0.264 120.727 120.400 0.104 0.000 2.354 99 D HA -0.036 4.604 4.640 0.000 0.000 0.216 99 D C 1.945 178.259 176.300 0.024 0.000 0.970 99 D CA 1.479 55.509 54.000 0.050 0.000 0.905 99 D CB 0.019 40.835 40.800 0.026 0.000 0.903 99 D HN 0.543 nan 8.370 nan 0.000 0.508 100 G N 0.349 109.171 108.800 0.036 0.000 2.345 100 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 100 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 100 G C 0.361 175.253 174.900 -0.013 0.000 1.058 100 G CA 0.246 45.340 45.100 -0.009 0.000 0.632 100 G HN 0.495 nan 8.290 nan 0.000 0.508 101 E N 1.874 122.075 120.200 0.001 0.000 2.415 101 E HA 0.436 4.786 4.350 0.000 0.000 0.262 101 E C 0.247 176.886 176.600 0.066 0.000 1.038 101 E CA 0.363 56.750 56.400 -0.022 0.000 0.921 101 E CB 0.205 29.851 29.700 -0.091 0.000 0.950 101 E HN 0.621 nan 8.360 nan 0.000 0.438 102 K N 3.510 123.933 120.400 0.039 0.000 2.477 102 K HA 0.625 4.945 4.320 0.000 0.000 0.255 102 K C -0.695 175.917 176.600 0.019 0.000 0.952 102 K CA -1.080 55.294 56.287 0.145 0.000 0.826 102 K CB 2.127 34.739 32.500 0.188 0.000 1.331 102 K HN 0.578 nan 8.250 nan 0.000 0.437 103 R N 0.607 121.139 120.500 0.054 0.000 2.781 103 R HA 0.353 4.693 4.340 0.000 0.000 0.268 103 R C -1.228 175.028 176.300 -0.074 0.000 1.047 103 R CA -1.060 54.996 56.100 -0.074 0.000 0.925 103 R CB 0.634 30.917 30.300 -0.028 0.000 1.246 103 R HN 0.616 nan 8.270 nan 0.000 0.456 104 Y N 0.098 120.376 120.300 -0.036 0.000 2.387 104 Y HA 0.597 5.147 4.550 0.000 0.000 0.330 104 Y C -0.001 175.850 175.900 -0.081 0.000 1.133 104 Y CA -1.104 56.951 58.100 -0.074 0.000 1.152 104 Y CB 1.965 40.342 38.460 -0.139 0.000 1.215 104 Y HN 0.426 nan 8.280 nan 0.000 0.466 105 I N 3.344 124.001 120.570 0.144 0.000 2.656 105 I HA 0.335 4.505 4.170 0.000 0.000 0.292 105 I C -1.056 175.092 176.117 0.052 0.000 1.144 105 I CA -0.898 60.445 61.300 0.071 0.000 1.038 105 I CB 1.522 39.572 38.000 0.085 0.000 1.244 105 I HN 0.597 nan 8.210 nan 0.000 0.420 106 I N 7.379 127.999 120.570 0.084 0.000 2.907 106 I HA 0.112 4.282 4.170 0.000 0.000 0.285 106 I C 0.615 176.768 176.117 0.060 0.000 1.189 106 I CA 0.319 61.672 61.300 0.088 0.000 1.376 106 I CB 0.183 38.329 38.000 0.244 0.000 1.420 106 I HN 0.812 nan 8.210 nan 0.000 0.544 107 A N 10.408 133.223 122.820 -0.008 0.000 2.505 107 A HA 0.267 4.587 4.320 0.000 0.000 0.271 107 A C -2.165 175.374 177.584 -0.075 0.000 1.112 107 A CA -0.968 51.056 52.037 -0.021 0.000 0.781 107 A CB -0.725 18.256 19.000 -0.032 0.000 1.059 107 A HN 0.547 nan 8.150 nan 0.000 0.508 108 P HA 0.112 nan 4.420 nan 0.000 0.276 108 P C -0.549 176.694 177.300 -0.095 0.000 1.244 108 P CA -0.464 62.524 63.100 -0.187 0.000 0.801 108 P CB 0.738 32.394 31.700 -0.073 0.000 1.006 109 D N 0.220 120.557 120.400 -0.106 0.000 2.458 109 D HA 0.206 4.846 4.640 0.000 0.000 0.243 109 D C 1.500 177.787 176.300 -0.022 0.000 1.146 109 D CA 1.882 55.850 54.000 -0.052 0.000 0.877 109 D CB 0.008 40.780 40.800 -0.046 0.000 1.176 109 D HN 0.706 nan 8.370 nan 0.000 0.461 110 G N 3.588 112.381 108.800 -0.011 0.000 2.313 110 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 110 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 110 G C 0.430 175.331 174.900 0.003 0.000 1.023 110 G CA -0.050 45.050 45.100 0.001 0.000 0.626 110 G HN 0.544 nan 8.290 nan 0.000 0.503 111 L N 1.440 122.664 121.223 0.001 0.000 2.559 111 L HA 0.266 4.606 4.340 0.000 0.000 0.282 111 L C 0.084 176.951 176.870 -0.003 0.000 1.232 111 L CA 1.175 56.015 54.840 0.001 0.000 0.885 111 L CB 0.707 42.767 42.059 0.001 0.000 1.131 111 L HN 0.385 nan 8.230 nan 0.000 0.498 112 Q N 2.701 122.498 119.800 -0.006 0.000 2.377 112 Q HA 0.390 4.730 4.340 0.000 0.000 0.271 112 Q C -0.596 175.395 176.000 -0.016 0.000 1.077 112 Q CA -0.812 54.987 55.803 -0.007 0.000 0.820 112 Q CB 2.339 31.074 28.738 -0.004 0.000 1.347 112 Q HN 0.365 nan 8.270 nan 0.000 0.444 113 V N 1.264 121.169 119.914 -0.016 0.000 2.740 113 V HA 0.330 4.450 4.120 0.000 0.000 0.303 113 V C 1.400 177.479 176.094 -0.025 0.000 1.054 113 V CA 1.917 64.201 62.300 -0.027 0.000 1.106 113 V CB 0.669 32.479 31.823 -0.022 0.000 0.957 113 V HN 1.081 nan 8.190 nan 0.000 0.486 114 G N 3.139 111.918 108.800 -0.035 0.000 3.079 114 G HA2 -0.309 3.651 3.960 0.000 0.000 0.214 114 G HA3 -0.309 3.651 3.960 0.000 0.000 0.214 114 G C 0.543 175.427 174.900 -0.027 0.000 1.335 114 G CA 0.347 45.432 45.100 -0.025 0.000 0.822 114 G HN 0.880 nan 8.290 nan 0.000 0.545 115 Q N 1.997 121.783 119.800 -0.023 0.000 2.687 115 Q HA 0.108 4.448 4.340 0.000 0.000 0.341 115 Q C 0.608 176.587 176.000 -0.035 0.000 1.074 115 Q CA 0.524 56.314 55.803 -0.021 0.000 1.115 115 Q CB 0.203 28.932 28.738 -0.015 0.000 0.996 115 Q HN 0.613 nan 8.270 nan 0.000 0.397 116 Q N 3.305 123.086 119.800 -0.032 0.000 2.299 116 Q HA 0.422 4.762 4.340 0.000 0.000 0.246 116 Q C -1.450 174.521 176.000 -0.048 0.000 0.935 116 Q CA -0.226 55.549 55.803 -0.048 0.000 0.887 116 Q CB 1.592 30.310 28.738 -0.033 0.000 1.223 116 Q HN 0.577 nan 8.270 nan 0.000 0.439 117 V N 3.136 123.002 119.914 -0.080 0.000 3.206 117 V HA 0.781 4.901 4.120 0.000 0.000 0.305 117 V C -1.372 174.670 176.094 -0.087 0.000 1.257 117 V CA -0.508 61.754 62.300 -0.064 0.000 1.057 117 V CB 2.497 34.286 31.823 -0.057 0.000 1.075 117 V HN 0.702 nan 8.190 nan 0.000 0.443 118 V N 1.281 121.174 119.914 -0.034 0.000 3.301 118 V HA 0.958 5.078 4.120 0.000 0.000 0.291 118 V C -1.385 174.739 176.094 0.049 0.000 1.549 118 V CA 0.185 62.484 62.300 -0.002 0.000 1.061 118 V CB 2.235 34.074 31.823 0.027 0.000 1.154 118 V HN 1.822 nan 8.190 nan 0.000 0.466 119 A N 1.027 123.895 122.820 0.080 0.000 2.435 119 A HA 1.074 5.394 4.320 0.000 0.000 0.304 119 A C -0.128 177.554 177.584 0.163 0.000 1.064 119 A CA 0.046 52.146 52.037 0.104 0.000 0.727 119 A CB 1.765 20.767 19.000 0.002 0.000 1.284 119 A HN 2.513 nan 8.150 nan 0.000 0.415 120 G N 0.606 109.582 108.800 0.294 0.000 2.340 120 G HA2 0.446 4.406 3.960 0.000 0.000 0.300 120 G HA3 0.446 4.406 3.960 0.000 0.000 0.300 120 G C -2.915 172.211 174.900 0.377 0.000 1.488 120 G CA -0.224 45.083 45.100 0.346 0.000 0.878 120 G HN 0.296 nan 8.290 nan 0.000 0.618 121 P HA -0.052 nan 4.420 nan 0.000 0.216 121 P C 1.072 178.569 177.300 0.327 0.000 1.150 121 P CA 1.999 65.424 63.100 0.543 0.000 0.843 121 P CB 0.086 32.103 31.700 0.528 0.000 0.787 122 D N 0.216 120.725 120.400 0.182 0.000 1.989 122 D HA 0.169 4.809 4.640 0.000 0.000 0.259 122 D C 0.250 176.620 176.300 0.116 0.000 0.992 122 D CA 0.306 54.361 54.000 0.092 0.000 0.912 122 D CB -1.381 39.464 40.800 0.075 0.000 1.083 122 D HN 0.138 nan 8.370 nan 0.000 0.441 123 A N 0.385 123.271 122.820 0.110 0.000 1.713 123 A HA -0.055 4.265 4.320 0.000 0.000 0.345 123 A C -2.192 175.442 177.584 0.082 0.000 1.553 123 A CA 0.190 52.288 52.037 0.101 0.000 1.568 123 A CB -1.377 17.704 19.000 0.134 0.000 1.007 123 A HN 0.486 nan 8.150 nan 0.000 0.252 124 P HA 0.156 nan 4.420 nan 0.000 0.265 124 P C 0.294 177.627 177.300 0.055 0.000 1.222 124 P CA -0.099 63.030 63.100 0.049 0.000 0.767 124 P CB 0.278 31.999 31.700 0.036 0.000 0.801 125 I N 4.329 124.932 120.570 0.055 0.000 3.113 125 I HA -0.100 4.070 4.170 0.000 0.000 0.318 125 I C 1.082 177.228 176.117 0.048 0.000 1.158 125 I CA 1.145 62.480 61.300 0.057 0.000 2.393 125 I CB -2.161 35.870 38.000 0.053 0.000 1.678 125 I HN 0.517 nan 8.210 nan 0.000 1.132 126 Q N 2.205 122.035 119.800 0.049 0.000 2.295 126 Q HA 0.462 4.802 4.340 0.000 0.000 0.268 126 Q C -0.760 175.269 176.000 0.050 0.000 1.010 126 Q CA -0.966 54.863 55.803 0.044 0.000 0.856 126 Q CB 1.910 30.669 28.738 0.034 0.000 1.349 126 Q HN -0.028 nan 8.270 nan 0.000 0.412 127 V N 2.541 122.489 119.914 0.056 0.000 3.099 127 V HA -0.150 3.970 4.120 0.000 0.000 0.272 127 V C 1.561 177.697 176.094 0.069 0.000 1.559 127 V CA 2.423 64.767 62.300 0.073 0.000 1.518 127 V CB -0.554 31.307 31.823 0.063 0.000 0.834 127 V HN 1.251 nan 8.190 nan 0.000 0.466 128 G N 3.361 112.219 108.800 0.097 0.000 2.194 128 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 128 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 128 G C 0.063 174.993 174.900 0.050 0.000 0.987 128 G CA 0.118 45.264 45.100 0.076 0.000 0.635 128 G HN 0.696 nan 8.290 nan 0.000 0.520 129 N N 1.016 119.748 118.700 0.054 0.000 2.430 129 N HA 0.652 5.392 4.740 0.000 0.000 0.292 129 N C -0.034 175.522 175.510 0.076 0.000 1.051 129 N CA 0.513 53.598 53.050 0.059 0.000 0.917 129 N CB 1.782 40.309 38.487 0.066 0.000 1.164 129 N HN 0.651 nan 8.380 nan 0.000 0.484 130 A N 2.231 125.113 122.820 0.103 0.000 2.304 130 A HA 0.745 5.065 4.320 0.000 0.000 0.323 130 A C -0.854 176.952 177.584 0.370 0.000 1.195 130 A CA -0.375 51.769 52.037 0.179 0.000 0.826 130 A CB 0.269 19.330 19.000 0.101 0.000 1.184 130 A HN 0.514 nan 8.150 nan 0.000 0.496 131 L N 2.243 123.683 121.223 0.362 0.000 2.466 131 L HA 0.509 4.849 4.340 0.000 0.000 0.258 131 L C -2.745 173.995 176.870 -0.217 0.000 0.973 131 L CA -1.670 53.302 54.840 0.221 0.000 0.826 131 L CB 1.846 44.005 42.059 0.166 0.000 1.372 131 L HN 0.318 nan 8.230 nan 0.000 0.409 132 P HA 0.133 nan 4.420 nan 0.000 0.263 132 P C 1.193 178.179 177.300 -0.523 0.000 1.195 132 P CA 0.076 62.655 63.100 -0.868 0.000 0.762 132 P CB 0.520 31.553 31.700 -1.110 0.000 0.799 133 L N 3.519 124.550 121.223 -0.320 0.000 2.082 133 L HA -0.350 3.990 4.340 0.000 0.000 0.223 133 L C 2.597 179.364 176.870 -0.172 0.000 1.086 133 L CA 2.087 56.820 54.840 -0.178 0.000 0.793 133 L CB -0.567 41.422 42.059 -0.117 0.000 0.896 133 L HN 0.532 nan 8.230 nan 0.000 0.441 134 R N 0.021 120.351 120.500 -0.284 0.000 2.103 134 R HA -0.202 4.138 4.340 0.000 0.000 0.242 134 R C 1.718 178.071 176.300 0.088 0.000 1.142 134 R CA 1.790 57.798 56.100 -0.153 0.000 0.960 134 R CB -1.071 29.098 30.300 -0.219 0.000 0.858 134 R HN 0.328 nan 8.270 nan 0.000 0.439 135 F N 1.687 121.601 119.950 -0.060 0.000 2.726 135 F HA 0.307 4.834 4.527 0.000 0.000 0.296 135 F C 0.375 176.165 175.800 -0.017 0.000 1.250 135 F CA -0.560 57.420 58.000 -0.034 0.000 1.434 135 F CB -0.024 38.959 39.000 -0.029 0.000 1.043 135 F HN -0.064 nan 8.300 nan 0.000 0.508 136 I N 0.953 121.603 120.570 0.133 0.000 2.436 136 I HA 0.284 4.454 4.170 0.000 0.000 0.289 136 I C -2.381 173.772 176.117 0.060 0.000 1.010 136 I CA -2.520 58.828 61.300 0.081 0.000 1.098 136 I CB 1.793 39.818 38.000 0.041 0.000 1.266 136 I HN -0.227 nan 8.210 nan 0.000 0.434 137 P HA -0.102 nan 4.420 nan 0.000 0.253 137 P C -0.017 177.302 177.300 0.032 0.000 1.170 137 P CA 0.104 63.228 63.100 0.040 0.000 0.806 137 P CB 0.108 31.830 31.700 0.036 0.000 0.775 138 V N 4.491 124.422 119.914 0.029 0.000 2.568 138 V HA 0.151 4.271 4.120 0.000 0.000 0.270 138 V C 1.261 177.367 176.094 0.021 0.000 0.963 138 V CA 2.240 64.553 62.300 0.023 0.000 1.161 138 V CB -1.138 30.698 31.823 0.021 0.000 0.969 138 V HN 0.931 nan 8.190 nan 0.000 0.464 139 G N 4.049 112.862 108.800 0.022 0.000 4.332 139 G HA2 -0.135 3.825 3.960 0.000 0.000 0.198 139 G HA3 -0.135 3.825 3.960 0.000 0.000 0.198 139 G C 0.394 175.308 174.900 0.024 0.000 1.460 139 G CA 0.254 45.367 45.100 0.021 0.000 0.900 139 G HN 1.494 nan 8.290 nan 0.000 0.325 140 T N 1.149 115.719 114.554 0.027 0.000 2.860 140 T HA 0.338 4.688 4.350 0.000 0.000 0.295 140 T C 0.683 175.404 174.700 0.035 0.000 1.041 140 T CA 0.411 62.530 62.100 0.032 0.000 1.132 140 T CB 0.861 69.751 68.868 0.036 0.000 1.072 140 T HN 1.688 nan 8.240 nan 0.000 0.504 141 V N 1.377 121.316 119.914 0.042 0.000 2.567 141 V HA 0.851 4.971 4.120 0.000 0.000 0.289 141 V C 0.346 176.482 176.094 0.070 0.000 1.049 141 V CA -0.932 61.399 62.300 0.051 0.000 0.969 141 V CB 0.979 32.834 31.823 0.053 0.000 0.995 141 V HN 1.025 nan 8.190 nan 0.000 0.471 142 V N 4.209 124.165 119.914 0.071 0.000 3.159 142 V HA 0.759 4.879 4.120 0.000 0.000 0.308 142 V C -0.902 175.252 176.094 0.100 0.000 1.190 142 V CA -0.293 62.047 62.300 0.066 0.000 1.037 142 V CB 2.272 34.095 31.823 0.000 0.000 1.060 142 V HN 1.410 nan 8.190 nan 0.000 0.437 143 H N 2.398 121.483 119.070 0.025 0.000 3.043 143 H HA 0.739 5.295 4.556 0.000 0.000 0.302 143 H C 0.252 175.591 175.328 0.018 0.000 1.506 143 H CA -0.412 55.645 56.048 0.015 0.000 1.282 143 H CB 1.343 31.115 29.762 0.017 0.000 1.914 143 H HN 1.987 nan 8.280 nan 0.000 0.625 144 A N 0.339 123.185 122.820 0.044 0.000 2.312 144 A HA -0.100 4.220 4.320 0.000 0.000 0.286 144 A C -0.298 177.235 177.584 -0.085 0.000 1.425 144 A CA 0.829 52.843 52.037 -0.037 0.000 0.748 144 A CB -2.469 16.543 19.000 0.019 0.000 1.126 144 A HN 0.460 nan 8.150 nan 0.000 0.368 145 V N 1.717 121.595 119.914 -0.059 0.000 2.481 145 V HA 0.289 4.409 4.120 0.000 0.000 0.286 145 V C 0.926 177.011 176.094 -0.014 0.000 1.042 145 V CA -0.557 61.727 62.300 -0.026 0.000 0.928 145 V CB 1.611 33.421 31.823 -0.022 0.000 0.986 145 V HN 0.727 nan 8.190 nan 0.000 0.462 146 E N 1.838 122.066 120.200 0.047 0.000 2.391 146 E HA 0.213 4.563 4.350 0.000 0.000 0.255 146 E C 0.437 177.055 176.600 0.030 0.000 1.187 146 E CA -0.248 56.198 56.400 0.076 0.000 0.941 146 E CB 1.131 30.947 29.700 0.192 0.000 1.010 146 E HN 0.579 nan 8.360 nan 0.000 0.458 147 L N 0.355 121.588 121.223 0.017 0.000 2.685 147 L HA 0.256 4.596 4.340 0.000 0.000 0.235 147 L C -0.236 176.617 176.870 -0.029 0.000 1.070 147 L CA 0.489 55.314 54.840 -0.026 0.000 0.888 147 L CB 0.760 42.791 42.059 -0.046 0.000 1.203 147 L HN 0.420 nan 8.230 nan 0.000 0.499 148 E N 1.101 121.302 120.200 0.001 0.000 2.290 148 E HA 0.316 4.666 4.350 0.000 0.000 0.274 148 E C -2.537 174.065 176.600 0.004 0.000 0.889 148 E CA -2.412 53.975 56.400 -0.021 0.000 0.760 148 E CB 1.780 31.451 29.700 -0.049 0.000 1.206 148 E HN -0.096 nan 8.360 nan 0.000 0.419 149 P HA -0.167 nan 4.420 nan 0.000 0.264 149 P C -0.616 176.599 177.300 -0.141 0.000 1.173 149 P CA 0.255 63.309 63.100 -0.076 0.000 0.761 149 P CB 0.416 32.020 31.700 -0.160 0.000 0.794 150 K N 0.882 121.085 120.400 -0.328 0.000 3.012 150 K HA -0.203 4.117 4.320 0.000 0.000 0.259 150 K C 0.560 177.182 176.600 0.037 0.000 0.989 150 K CA 1.044 56.943 56.287 -0.646 0.000 0.728 150 K CB -2.037 30.045 32.500 -0.697 0.000 1.260 150 K HN 0.647 nan 8.250 nan 0.000 0.480 151 K N -0.361 120.191 120.400 0.252 0.000 2.438 151 K HA 0.159 4.479 4.320 0.000 0.000 0.206 151 K C 0.546 177.301 176.600 0.258 0.000 1.081 151 K CA 0.491 56.902 56.287 0.207 0.000 1.053 151 K CB 1.004 33.556 32.500 0.087 0.000 0.908 151 K HN 0.513 nan 8.250 nan 0.000 0.556 152 G N 1.047 110.095 108.800 0.414 0.000 2.690 152 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 152 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 152 G C -0.620 174.333 174.900 0.087 0.000 1.277 152 G CA -0.614 44.607 45.100 0.201 0.000 0.799 152 G HN 0.227 nan 8.290 nan 0.000 0.613 153 A N 0.392 123.199 122.820 -0.023 0.000 2.440 153 A HA 0.713 5.033 4.320 0.000 0.000 0.251 153 A C 1.124 178.532 177.584 -0.294 0.000 1.089 153 A CA 0.949 52.895 52.037 -0.152 0.000 0.779 153 A CB 0.375 19.239 19.000 -0.225 0.000 1.022 153 A HN 1.061 nan 8.150 nan 0.000 0.492 154 K N 1.155 121.431 120.400 -0.207 0.000 2.588 154 K HA 0.213 4.533 4.320 0.000 0.000 0.216 154 K C -1.196 175.317 176.600 -0.146 0.000 1.382 154 K CA -0.195 55.974 56.287 -0.195 0.000 1.008 154 K CB 0.362 32.800 32.500 -0.102 0.000 1.138 154 K HN 0.444 nan 8.250 nan 0.000 0.619 155 L N 1.236 122.390 121.223 -0.116 0.000 2.341 155 L HA 0.547 4.887 4.340 0.000 0.000 0.278 155 L C -0.409 176.437 176.870 -0.040 0.000 1.005 155 L CA -0.379 54.421 54.840 -0.067 0.000 0.818 155 L CB 1.625 43.659 42.059 -0.042 0.000 1.259 155 L HN 0.275 nan 8.230 nan 0.000 0.418 156 A N 3.711 126.520 122.820 -0.019 0.000 2.026 156 A HA -0.147 4.173 4.320 0.000 0.000 0.259 156 A C 0.745 178.352 177.584 0.038 0.000 1.374 156 A CA 0.920 52.968 52.037 0.019 0.000 0.717 156 A CB -1.152 17.880 19.000 0.052 0.000 1.187 156 A HN 0.847 nan 8.150 nan 0.000 0.296 157 R N 0.048 120.554 120.500 0.009 0.000 2.539 157 R HA 0.453 4.793 4.340 0.000 0.000 0.342 157 R C 0.638 176.945 176.300 0.012 0.000 0.941 157 R CA 0.324 56.441 56.100 0.027 0.000 1.146 157 R CB 0.634 30.924 30.300 -0.017 0.000 1.541 157 R HN 1.400 nan 8.270 nan 0.000 0.525 158 A N 1.874 124.692 122.820 -0.003 0.000 2.354 158 A HA 0.659 4.979 4.320 0.000 0.000 0.269 158 A C 0.506 178.067 177.584 -0.038 0.000 1.109 158 A CA -0.315 51.709 52.037 -0.022 0.000 0.800 158 A CB 0.388 19.390 19.000 0.002 0.000 1.045 158 A HN 0.328 nan 8.150 nan 0.000 0.489 159 A N 1.367 124.137 122.820 -0.083 0.000 2.600 159 A HA 0.393 4.713 4.320 0.000 0.000 0.244 159 A C 1.730 179.301 177.584 -0.021 0.000 1.016 159 A CA 1.181 53.174 52.037 -0.074 0.000 0.778 159 A CB -1.006 17.931 19.000 -0.105 0.000 0.920 159 A HN 2.802 nan 8.150 nan 0.000 0.513 160 G N 2.172 110.950 108.800 -0.037 0.000 2.168 160 G HA2 -0.218 3.742 3.960 0.000 0.000 0.263 160 G HA3 -0.218 3.742 3.960 0.000 0.000 0.263 160 G C 0.618 175.514 174.900 -0.007 0.000 0.977 160 G CA 1.485 46.574 45.100 -0.019 0.000 0.659 160 G HN 2.238 nan 8.290 nan 0.000 0.533 161 T N -1.569 112.982 114.554 -0.006 0.000 2.816 161 T HA 0.762 5.112 4.350 0.000 0.000 0.282 161 T C 0.196 174.913 174.700 0.028 0.000 0.993 161 T CA 0.683 62.792 62.100 0.014 0.000 0.994 161 T CB 2.039 70.918 68.868 0.018 0.000 1.025 161 T HN 2.076 nan 8.240 nan 0.000 0.529 162 S N -0.898 114.828 115.700 0.043 0.000 2.680 162 S HA 0.610 5.080 4.470 0.000 0.000 0.284 162 S C -1.100 173.529 174.600 0.049 0.000 1.055 162 S CA -0.770 57.471 58.200 0.069 0.000 0.849 162 S CB 0.487 63.728 63.200 0.068 0.000 1.068 162 S HN 1.636 nan 8.310 nan 0.000 0.453 163 A N 1.190 124.041 122.820 0.051 0.000 2.354 163 A HA 0.885 5.205 4.320 0.000 0.000 0.321 163 A C -0.600 177.002 177.584 0.030 0.000 1.125 163 A CA -0.761 51.294 52.037 0.030 0.000 0.799 163 A CB 1.844 20.855 19.000 0.019 0.000 1.293 163 A HN 0.934 nan 8.150 nan 0.000 0.452 164 Q N 1.170 120.983 119.800 0.021 0.000 2.353 164 Q HA 0.476 4.816 4.340 0.000 0.000 0.268 164 Q C -1.218 174.791 176.000 0.015 0.000 1.045 164 Q CA -0.816 54.999 55.803 0.021 0.000 0.811 164 Q CB 1.231 29.981 28.738 0.021 0.000 1.305 164 Q HN 0.661 nan 8.270 nan 0.000 0.447 165 I N 4.014 124.594 120.570 0.016 0.000 2.505 165 I HA -0.047 4.123 4.170 0.000 0.000 0.287 165 I C 0.750 176.875 176.117 0.014 0.000 1.104 165 I CA 0.538 61.845 61.300 0.012 0.000 1.387 165 I CB 0.949 38.957 38.000 0.014 0.000 1.404 165 I HN 0.810 nan 8.210 nan 0.000 0.528 166 Q N 4.474 124.281 119.800 0.012 0.000 2.204 166 Q HA 0.270 4.610 4.340 0.000 0.000 0.198 166 Q C 0.765 176.774 176.000 0.015 0.000 0.946 166 Q CA 0.769 56.580 55.803 0.013 0.000 0.859 166 Q CB 0.645 29.390 28.738 0.011 0.000 0.946 166 Q HN 0.950 nan 8.270 nan 0.000 0.474 167 G N -1.422 107.387 108.800 0.016 0.000 2.321 167 G HA2 0.377 4.337 3.960 0.000 0.000 0.296 167 G HA3 0.377 4.337 3.960 0.000 0.000 0.296 167 G C -1.356 173.557 174.900 0.023 0.000 1.287 167 G CA -1.001 44.111 45.100 0.019 0.000 0.846 167 G HN -0.097 nan 8.290 nan 0.000 0.508 168 R N -0.159 120.356 120.500 0.025 0.000 2.944 168 R HA 0.855 5.195 4.340 0.000 0.000 0.233 168 R C -0.649 175.676 176.300 0.041 0.000 1.346 168 R CA -0.797 55.321 56.100 0.030 0.000 1.082 168 R CB 1.253 31.566 30.300 0.021 0.000 1.434 168 R HN 0.779 nan 8.270 nan 0.000 0.510 169 E N -0.422 119.809 120.200 0.051 0.000 2.865 169 E HA 0.204 4.554 4.350 0.000 0.000 0.320 169 E C -0.368 176.278 176.600 0.078 0.000 1.098 169 E CA 0.446 56.884 56.400 0.064 0.000 0.632 169 E CB -0.405 29.343 29.700 0.080 0.000 1.272 169 E HN 0.888 nan 8.360 nan 0.000 0.434 170 G N 3.616 112.434 108.800 0.031 0.000 2.512 170 G HA2 -0.285 3.675 3.960 0.000 0.000 0.240 170 G HA3 -0.285 3.675 3.960 0.000 0.000 0.240 170 G C 0.258 175.113 174.900 -0.074 0.000 1.246 170 G CA 0.120 45.217 45.100 -0.005 0.000 0.919 170 G HN 0.511 nan 8.290 nan 0.000 0.577 171 D N 0.076 120.364 120.400 -0.187 0.000 2.363 171 D HA 0.177 4.817 4.640 0.000 0.000 0.226 171 D C 0.533 176.542 176.300 -0.485 0.000 1.020 171 D CA 0.877 54.671 54.000 -0.344 0.000 0.892 171 D CB 0.045 40.626 40.800 -0.366 0.000 0.900 171 D HN 0.253 nan 8.370 nan 0.000 0.531 172 Y N -0.088 120.125 120.300 -0.145 0.000 2.432 172 Y HA 0.416 4.966 4.550 0.000 0.000 0.322 172 Y C 0.378 176.221 175.900 -0.095 0.000 1.246 172 Y CA -1.321 56.703 58.100 -0.127 0.000 1.268 172 Y CB 1.308 39.770 38.460 0.004 0.000 1.276 172 Y HN -0.367 nan 8.280 nan 0.000 0.499 173 V N 3.558 123.551 119.914 0.131 0.000 2.789 173 V HA 0.562 4.682 4.120 0.000 0.000 0.311 173 V C -0.942 175.168 176.094 0.028 0.000 1.073 173 V CA -0.951 61.375 62.300 0.044 0.000 0.921 173 V CB 1.725 33.545 31.823 -0.004 0.000 1.009 173 V HN 0.616 nan 8.190 nan 0.000 0.426 174 I N 6.684 127.266 120.570 0.020 0.000 2.342 174 I HA 0.411 4.581 4.170 0.000 0.000 0.291 174 I C -0.356 175.761 176.117 -0.000 0.000 1.010 174 I CA -0.193 61.111 61.300 0.006 0.000 1.308 174 I CB 1.182 39.190 38.000 0.015 0.000 1.400 174 I HN 0.368 nan 8.210 nan 0.000 0.488 175 L N 6.281 127.499 121.223 -0.009 0.000 2.346 175 L HA 0.555 4.895 4.340 0.000 0.000 0.274 175 L C -0.057 176.811 176.870 -0.003 0.000 1.007 175 L CA -0.821 54.016 54.840 -0.006 0.000 0.818 175 L CB 2.122 44.173 42.059 -0.013 0.000 1.284 175 L HN 0.563 nan 8.230 nan 0.000 0.424 176 R N 3.191 123.692 120.500 0.003 0.000 2.247 176 R HA 0.492 4.832 4.340 0.000 0.000 0.329 176 R C -0.829 175.475 176.300 0.006 0.000 1.014 176 R CA -0.532 55.571 56.100 0.005 0.000 0.907 176 R CB 0.452 30.757 30.300 0.008 0.000 1.146 176 R HN 0.548 nan 8.270 nan 0.000 0.499 177 L N 5.957 127.181 121.223 0.003 0.000 2.476 177 L HA 0.203 4.543 4.340 0.000 0.000 0.264 177 L C -1.302 175.573 176.870 0.009 0.000 1.224 177 L CA -1.776 53.067 54.840 0.004 0.000 0.821 177 L CB 0.380 42.438 42.059 -0.002 0.000 1.101 177 L HN 0.448 nan 8.230 nan 0.000 0.488 178 P HA -0.251 nan 4.420 nan 0.000 0.217 178 P C 1.689 178.996 177.300 0.013 0.000 1.158 178 P CA 1.893 65.002 63.100 0.015 0.000 0.887 178 P CB 0.067 31.776 31.700 0.016 0.000 0.792 179 S N -2.188 113.518 115.700 0.010 0.000 2.400 179 S HA -0.039 4.431 4.470 0.000 0.000 0.232 179 S C 1.829 176.435 174.600 0.010 0.000 1.025 179 S CA 1.525 59.731 58.200 0.011 0.000 0.993 179 S CB -1.289 61.916 63.200 0.008 0.000 0.808 179 S HN 0.352 nan 8.310 nan 0.000 0.478 180 G N 0.686 109.491 108.800 0.008 0.000 2.229 180 G HA2 -0.202 3.758 3.960 0.000 0.000 0.189 180 G HA3 -0.202 3.758 3.960 0.000 0.000 0.189 180 G C -0.165 174.739 174.900 0.006 0.000 1.000 180 G CA 0.093 45.198 45.100 0.008 0.000 0.663 180 G HN 0.775 nan 8.290 nan 0.000 0.493 181 E N 0.799 121.001 120.200 0.004 0.000 2.383 181 E HA 0.448 4.798 4.350 0.000 0.000 0.264 181 E C -0.240 176.360 176.600 0.001 0.000 1.050 181 E CA -0.482 55.919 56.400 0.002 0.000 0.896 181 E CB 0.369 30.070 29.700 0.001 0.000 0.982 181 E HN 0.283 nan 8.360 nan 0.000 0.424 182 L N 4.812 126.036 121.223 0.001 0.000 2.262 182 L HA 0.413 4.753 4.340 0.000 0.000 0.288 182 L C 0.339 177.207 176.870 -0.002 0.000 1.035 182 L CA -0.350 54.490 54.840 0.000 0.000 0.820 182 L CB 1.078 43.138 42.059 0.003 0.000 1.204 182 L HN 0.547 nan 8.230 nan 0.000 0.424 183 R N 2.771 123.265 120.500 -0.011 0.000 2.803 183 R HA 0.433 4.773 4.340 0.000 0.000 0.276 183 R C -0.857 175.412 176.300 -0.050 0.000 0.978 183 R CA -0.822 55.264 56.100 -0.022 0.000 0.939 183 R CB 1.700 31.979 30.300 -0.034 0.000 1.179 183 R HN 0.383 nan 8.270 nan 0.000 0.472 184 K N 2.553 122.900 120.400 -0.087 0.000 2.299 184 K HA 0.256 4.576 4.320 0.000 0.000 0.268 184 K C -0.787 175.566 176.600 -0.412 0.000 1.075 184 K CA -0.471 55.703 56.287 -0.188 0.000 0.936 184 K CB 1.478 33.875 32.500 -0.172 0.000 1.228 184 K HN 0.251 nan 8.250 nan 0.000 0.454 185 V N 1.844 121.632 119.914 -0.210 0.000 2.997 185 V HA 0.112 4.232 4.120 0.000 0.000 0.311 185 V C 0.408 176.570 176.094 0.113 0.000 1.066 185 V CA -0.815 61.399 62.300 -0.143 0.000 1.039 185 V CB 1.024 32.815 31.823 -0.053 0.000 1.081 185 V HN 0.666 nan 8.190 nan 0.000 0.467 186 H N 0.961 120.137 119.070 0.176 0.000 2.671 186 H HA 0.360 4.916 4.556 0.000 0.000 0.372 186 H C 1.154 176.522 175.328 0.066 0.000 1.227 186 H CA 0.946 57.186 56.048 0.320 0.000 1.426 186 H CB 1.360 31.206 29.762 0.141 0.000 1.480 186 H HN 0.657 nan 8.280 nan 0.000 0.611 187 G N 1.211 109.597 108.800 -0.690 0.000 2.394 187 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 187 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 187 G C 1.032 175.738 174.900 -0.323 0.000 1.176 187 G CA 0.223 45.057 45.100 -0.442 0.000 0.786 187 G HN 0.648 nan 8.290 nan 0.000 0.533 188 E N -0.090 120.043 120.200 -0.111 0.000 2.463 188 E HA -0.049 4.301 4.350 0.000 0.000 0.201 188 E C 0.640 177.166 176.600 -0.123 0.000 1.045 188 E CA -0.039 56.301 56.400 -0.100 0.000 0.872 188 E CB -0.608 29.134 29.700 0.069 0.000 0.797 188 E HN 0.216 nan 8.360 nan 0.000 0.538 189 C N 2.117 121.398 119.300 -0.032 0.000 2.624 189 C HA 0.100 4.560 4.460 0.000 0.000 0.397 189 C C 1.029 175.992 174.990 -0.046 0.000 1.331 189 C CA -0.726 58.307 59.018 0.025 0.000 1.716 189 C CB -1.756 26.018 27.740 0.057 0.000 2.452 189 C HN 0.228 nan 8.230 nan 0.000 0.586 190 Y N 1.570 121.947 120.300 0.128 0.000 2.142 190 Y HA 0.375 4.925 4.550 0.000 0.000 0.367 190 Y C 0.829 176.749 175.900 0.033 0.000 1.278 190 Y CA 1.152 59.314 58.100 0.104 0.000 1.724 190 Y CB 0.422 39.010 38.460 0.215 0.000 1.476 190 Y HN 0.786 nan 8.280 nan 0.000 0.685 191 A N 0.614 123.569 122.820 0.224 0.000 2.581 191 A HA 0.348 4.668 4.320 0.000 0.000 0.309 191 A C -1.084 176.507 177.584 0.011 0.000 1.022 191 A CA -0.429 51.637 52.037 0.049 0.000 0.833 191 A CB 0.186 19.184 19.000 -0.003 0.000 1.208 191 A HN 0.534 nan 8.150 nan 0.000 0.388 192 T N 1.658 116.120 114.554 -0.154 0.000 2.767 192 T HA 0.503 4.853 4.350 0.000 0.000 0.288 192 T C 0.220 174.752 174.700 -0.281 0.000 0.963 192 T CA 0.203 62.188 62.100 -0.193 0.000 1.019 192 T CB 0.578 69.320 68.868 -0.209 0.000 0.923 192 T HN 1.996 nan 8.240 nan 0.000 0.468 193 V N 6.196 126.078 119.914 -0.053 0.000 2.694 193 V HA 0.533 4.653 4.120 0.000 0.000 0.306 193 V C 0.834 177.014 176.094 0.143 0.000 1.054 193 V CA 1.817 64.137 62.300 0.033 0.000 1.161 193 V CB -0.482 31.375 31.823 0.056 0.000 0.916 193 V HN 1.535 nan 8.190 nan 0.000 0.490 194 G N 3.897 112.810 108.800 0.188 0.000 2.462 194 G HA2 0.456 4.416 3.960 0.000 0.000 0.685 194 G HA3 0.456 4.416 3.960 0.000 0.000 0.685 194 G C -0.483 174.607 174.900 0.316 0.000 1.295 194 G CA -0.260 44.973 45.100 0.223 0.000 0.941 194 G HN 2.002 nan 8.290 nan 0.000 0.554 195 A N -1.001 121.873 122.820 0.089 0.000 2.294 195 A HA 0.815 5.135 4.320 0.000 0.000 0.330 195 A C 1.559 178.981 177.584 -0.269 0.000 1.133 195 A CA 0.392 52.420 52.037 -0.016 0.000 0.836 195 A CB 1.479 20.476 19.000 -0.006 0.000 1.190 195 A HN 1.811 nan 8.150 nan 0.000 0.492 196 V N 1.146 120.893 119.914 -0.278 0.000 2.568 196 V HA 0.108 4.228 4.120 0.000 0.000 0.253 196 V C 1.565 177.534 176.094 -0.208 0.000 1.072 196 V CA 1.849 63.947 62.300 -0.337 0.000 1.084 196 V CB -2.027 29.698 31.823 -0.164 0.000 0.676 196 V HN 2.014 nan 8.190 nan 0.000 0.469 197 G N -0.215 108.510 108.800 -0.124 0.000 2.795 197 G HA2 -0.287 3.673 3.960 0.000 0.000 0.664 197 G HA3 -0.287 3.673 3.960 0.000 0.000 0.664 197 G C 0.196 175.061 174.900 -0.058 0.000 1.381 197 G CA 0.213 45.265 45.100 -0.081 0.000 0.853 197 G HN 0.879 nan 8.290 nan 0.000 0.545 198 N N -1.727 116.951 118.700 -0.036 0.000 2.725 198 N HA -0.162 4.578 4.740 0.000 0.000 0.249 198 N C 1.632 177.149 175.510 0.010 0.000 1.103 198 N CA 1.396 54.435 53.050 -0.019 0.000 0.707 198 N CB -1.043 37.421 38.487 -0.039 0.000 1.043 198 N HN 2.138 nan 8.380 nan 0.000 0.553 199 A N -0.209 122.613 122.820 0.003 0.000 2.194 199 A HA -0.184 4.136 4.320 0.000 0.000 0.220 199 A C 1.724 179.331 177.584 0.038 0.000 1.162 199 A CA 1.633 53.682 52.037 0.020 0.000 0.674 199 A CB -0.174 18.830 19.000 0.006 0.000 0.789 199 A HN 0.600 nan 8.150 nan 0.000 0.470 200 D N -1.524 118.894 120.400 0.030 0.000 2.310 200 D HA -0.115 4.525 4.640 0.000 0.000 0.212 200 D C 1.478 177.804 176.300 0.043 0.000 0.965 200 D CA 0.896 54.909 54.000 0.020 0.000 0.879 200 D CB -0.180 40.617 40.800 -0.005 0.000 0.921 200 D HN 0.710 nan 8.370 nan 0.000 0.510 201 H N 2.486 121.541 119.070 -0.024 0.000 2.255 201 H HA -0.218 4.338 4.556 0.000 0.000 0.290 201 H C 1.979 177.306 175.328 -0.003 0.000 1.087 201 H CA 2.764 58.804 56.048 -0.013 0.000 1.213 201 H CB -0.147 29.609 29.762 -0.010 0.000 1.349 201 H HN 0.093 nan 8.280 nan 0.000 0.487 202 K N -0.300 120.073 120.400 -0.045 0.000 2.448 202 K HA -0.191 4.129 4.320 0.000 0.000 0.200 202 K C 0.836 177.366 176.600 -0.118 0.000 1.045 202 K CA 1.844 58.068 56.287 -0.105 0.000 0.933 202 K CB -0.135 32.359 32.500 -0.009 0.000 0.755 202 K HN 0.369 nan 8.250 nan 0.000 0.481 203 N N 1.364 120.007 118.700 -0.095 0.000 2.336 203 N HA 0.107 4.847 4.740 0.000 0.000 0.189 203 N C 0.614 176.085 175.510 -0.066 0.000 1.113 203 N CA 0.246 53.258 53.050 -0.064 0.000 0.858 203 N CB -0.044 38.424 38.487 -0.032 0.000 0.970 203 N HN 0.458 nan 8.380 nan 0.000 0.471 204 I N -1.120 119.383 120.570 -0.111 0.000 2.638 204 I HA 0.228 4.398 4.170 0.000 0.000 0.286 204 I C -0.098 175.989 176.117 -0.051 0.000 1.088 204 I CA -0.667 60.595 61.300 -0.063 0.000 1.397 204 I CB 0.787 38.751 38.000 -0.059 0.000 1.414 204 I HN -0.388 nan 8.210 nan 0.000 0.566 205 V N 6.939 126.850 119.914 -0.006 0.000 2.313 205 V HA 0.192 4.312 4.120 0.000 0.000 0.278 205 V C 1.095 177.185 176.094 -0.007 0.000 1.017 205 V CA -0.499 61.798 62.300 -0.004 0.000 0.823 205 V CB 0.964 32.809 31.823 0.036 0.000 1.010 205 V HN 0.822 nan 8.190 nan 0.000 0.443 206 L N 3.576 124.779 121.223 -0.033 0.000 1.976 206 L HA -0.153 4.187 4.340 0.000 0.000 0.223 206 L C 2.051 178.868 176.870 -0.090 0.000 1.081 206 L CA 2.521 57.327 54.840 -0.057 0.000 0.784 206 L CB -0.530 41.486 42.059 -0.072 0.000 0.896 206 L HN 0.963 nan 8.230 nan 0.000 0.438 207 G N -0.916 107.841 108.800 -0.071 0.000 3.700 207 G HA2 -0.221 3.739 3.960 0.000 0.000 0.211 207 G HA3 -0.221 3.739 3.960 0.000 0.000 0.211 207 G C 0.313 175.154 174.900 -0.097 0.000 1.777 207 G CA 0.164 45.223 45.100 -0.069 0.000 1.460 207 G HN 0.374 nan 8.290 nan 0.000 0.615 208 K N 0.666 120.953 120.400 -0.189 0.000 2.583 208 K HA 0.874 5.194 4.320 0.000 0.000 0.263 208 K C 1.450 177.935 176.600 -0.191 0.000 1.038 208 K CA 0.158 56.333 56.287 -0.188 0.000 1.031 208 K CB 1.279 33.630 32.500 -0.249 0.000 1.399 208 K HN 0.905 nan 8.250 nan 0.000 0.531 209 A N 0.301 123.015 122.820 -0.176 0.000 2.044 209 A HA 0.210 4.530 4.320 0.000 0.000 0.213 209 A C 1.206 178.667 177.584 -0.204 0.000 1.169 209 A CA 0.809 52.757 52.037 -0.149 0.000 0.724 209 A CB -0.684 18.258 19.000 -0.098 0.000 0.840 209 A HN 0.737 nan 8.150 nan 0.000 0.463 210 G N -2.631 105.990 108.800 -0.299 0.000 2.553 210 G HA2 0.376 4.336 3.960 0.000 0.000 0.278 210 G HA3 0.376 4.336 3.960 0.000 0.000 0.278 210 G C 0.646 175.076 174.900 -0.783 0.000 1.349 210 G CA 0.448 45.276 45.100 -0.453 0.000 1.037 210 G HN 0.507 nan 8.290 nan 0.000 0.508 211 R N -2.222 117.399 120.500 -1.465 0.000 2.902 211 R HA -0.233 4.107 4.340 0.000 0.000 0.237 211 R C 2.029 178.165 176.300 -0.274 0.000 0.777 211 R CA 2.639 58.136 56.100 -1.004 0.000 1.747 211 R CB -1.863 27.959 30.300 -0.797 0.000 1.248 211 R HN 0.540 nan 8.270 nan 0.000 0.577 212 S N -0.591 114.966 115.700 -0.239 0.000 2.446 212 S HA 0.138 4.608 4.470 0.000 0.000 0.225 212 S C 1.391 175.988 174.600 -0.006 0.000 1.016 212 S CA 0.770 58.925 58.200 -0.075 0.000 0.943 212 S CB -0.005 63.145 63.200 -0.084 0.000 0.786 212 S HN 0.352 nan 8.310 nan 0.000 0.508 213 R N 0.355 120.828 120.500 -0.045 0.000 2.080 213 R HA 0.093 4.433 4.340 0.000 0.000 0.222 213 R C 1.770 178.222 176.300 0.254 0.000 1.107 213 R CA 0.745 56.896 56.100 0.084 0.000 0.980 213 R CB -1.072 29.273 30.300 0.075 0.000 0.879 213 R HN 0.489 nan 8.270 nan 0.000 0.439 214 W N 1.320 122.665 121.300 0.074 0.000 2.359 214 W HA -0.054 4.606 4.660 0.000 0.000 0.275 214 W C 1.449 178.038 176.519 0.117 0.000 1.217 214 W CA 0.521 57.926 57.345 0.102 0.000 1.196 214 W CB -0.702 28.818 29.460 0.100 0.000 1.129 214 W HN 0.013 nan 8.180 nan 0.000 0.566 215 L N 0.175 121.584 121.223 0.310 0.000 2.685 215 L HA 0.316 4.656 4.340 0.000 0.000 0.233 215 L C 1.671 178.649 176.870 0.180 0.000 1.173 215 L CA 0.486 55.463 54.840 0.229 0.000 0.961 215 L CB -0.986 41.184 42.059 0.186 0.000 1.217 215 L HN 0.152 nan 8.230 nan 0.000 0.478 216 G N 1.211 110.120 108.800 0.182 0.000 2.179 216 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 216 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 216 G C 0.282 175.258 174.900 0.127 0.000 1.010 216 G CA -0.041 45.146 45.100 0.145 0.000 0.736 216 G HN 0.464 nan 8.290 nan 0.000 0.513 217 R N 0.647 121.219 120.500 0.120 0.000 2.239 217 R HA 0.349 4.689 4.340 0.000 0.000 0.332 217 R C 0.738 177.097 176.300 0.098 0.000 0.988 217 R CA -0.892 55.274 56.100 0.111 0.000 0.859 217 R CB 0.854 31.212 30.300 0.097 0.000 1.148 217 R HN 0.152 nan 8.270 nan 0.000 0.482 218 R N 2.718 123.295 120.500 0.128 0.000 2.774 218 R HA 0.163 4.503 4.340 0.000 0.000 0.269 218 R C -1.930 174.410 176.300 0.067 0.000 1.068 218 R CA -1.504 54.671 56.100 0.125 0.000 1.180 218 R CB -0.099 30.317 30.300 0.194 0.000 1.077 218 R HN 0.430 nan 8.270 nan 0.000 0.513 219 P HA 0.002 nan 4.420 nan 0.000 0.269 219 P C -0.905 176.197 177.300 -0.330 0.000 1.209 219 P CA 0.295 63.347 63.100 -0.079 0.000 0.776 219 P CB 0.466 32.147 31.700 -0.032 0.000 0.876 220 H N 1.170 119.880 119.070 -0.600 0.000 2.595 220 H HA 0.387 4.943 4.556 0.000 0.000 0.313 220 H C -0.442 174.515 175.328 -0.617 0.000 1.023 220 H CA -1.076 54.283 56.048 -1.149 0.000 1.218 220 H CB 1.064 30.354 29.762 -0.788 0.000 1.403 220 H HN 0.204 nan 8.280 nan 0.000 0.477 221 V N 6.554 126.336 119.914 -0.220 0.000 2.461 221 V HA 0.342 4.462 4.120 0.000 0.000 0.275 221 V C 0.010 176.138 176.094 0.056 0.000 1.047 221 V CA -0.584 61.713 62.300 -0.006 0.000 0.955 221 V CB 0.569 32.431 31.823 0.065 0.000 0.988 221 V HN 0.826 nan 8.190 nan 0.000 0.471 222 R N 4.781 125.239 120.500 -0.071 0.000 2.679 222 R HA 0.254 4.594 4.340 0.000 0.000 0.268 222 R C 1.596 177.762 176.300 -0.224 0.000 1.044 222 R CA 0.466 56.479 56.100 -0.145 0.000 1.105 222 R CB 0.345 30.557 30.300 -0.147 0.000 0.989 222 R HN 0.962 nan 8.270 nan 0.000 0.447 223 G N 1.996 110.507 108.800 -0.482 0.000 2.587 223 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 223 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 223 G C 0.396 175.062 174.900 -0.390 0.000 1.240 223 G CA 0.710 45.180 45.100 -1.050 0.000 0.794 223 G HN 0.722 nan 8.290 nan 0.000 0.580 224 A N -0.020 122.699 122.820 -0.167 0.000 2.770 224 A HA 0.591 4.911 4.320 0.000 0.000 0.292 224 A C 1.033 178.574 177.584 -0.072 0.000 1.604 224 A CA 1.232 53.236 52.037 -0.056 0.000 1.271 224 A CB -0.645 18.335 19.000 -0.033 0.000 1.075 224 A HN 1.657 nan 8.150 nan 0.000 0.573 225 A N 2.061 124.842 122.820 -0.064 0.000 2.270 225 A HA 0.221 4.541 4.320 0.000 0.000 0.166 225 A C 0.643 178.208 177.584 -0.031 0.000 2.220 225 A CA 0.315 52.323 52.037 -0.047 0.000 1.443 225 A CB -0.667 18.299 19.000 -0.057 0.000 1.368 225 A HN 0.559 nan 8.150 nan 0.000 0.346 226 M N 0.499 120.078 119.600 -0.035 0.000 2.082 226 M HA 0.407 4.887 4.480 0.000 0.000 0.218 226 M C -0.090 176.212 176.300 0.003 0.000 1.175 226 M CA -0.325 54.971 55.300 -0.008 0.000 0.985 226 M CB 0.068 32.671 32.600 0.004 0.000 1.250 226 M HN 0.368 nan 8.290 nan 0.000 0.547 227 N N -0.830 117.877 118.700 0.012 0.000 2.457 227 N HA 0.368 5.108 4.740 0.000 0.000 0.290 227 N C -2.315 173.207 175.510 0.020 0.000 1.232 227 N CA -1.347 51.711 53.050 0.013 0.000 0.852 227 N CB 0.264 38.755 38.487 0.007 0.000 1.313 227 N HN 0.158 nan 8.380 nan 0.000 0.522 228 P HA -0.249 nan 4.420 nan 0.000 0.219 228 P C 0.963 178.265 177.300 0.005 0.000 1.158 228 P CA 1.361 64.470 63.100 0.015 0.000 0.895 228 P CB 0.125 31.831 31.700 0.010 0.000 0.792 229 V N -0.797 119.118 119.914 0.001 0.000 2.594 229 V HA -0.206 3.914 4.120 0.000 0.000 0.253 229 V C 1.855 177.939 176.094 -0.016 0.000 1.069 229 V CA 2.008 64.304 62.300 -0.006 0.000 1.082 229 V CB -1.151 30.670 31.823 -0.003 0.000 0.680 229 V HN 0.137 nan 8.190 nan 0.000 0.469 230 D N -1.579 118.818 120.400 -0.005 0.000 2.154 230 D HA 0.030 4.670 4.640 0.000 0.000 0.211 230 D C 0.935 177.217 176.300 -0.031 0.000 0.977 230 D CA 1.101 55.095 54.000 -0.011 0.000 0.869 230 D CB 0.124 40.932 40.800 0.013 0.000 1.022 230 D HN 0.458 nan 8.370 nan 0.000 0.461 231 H N -0.409 118.587 119.070 -0.122 0.000 2.855 231 H HA 0.187 4.743 4.556 0.000 0.000 0.363 231 H C -1.932 173.318 175.328 -0.129 0.000 1.185 231 H CA -1.618 54.318 56.048 -0.187 0.000 1.174 231 H CB 3.028 32.677 29.762 -0.189 0.000 1.857 231 H HN -0.234 nan 8.280 nan 0.000 0.565 232 P HA -0.014 nan 4.420 nan 0.000 0.226 232 P C 0.697 178.147 177.300 0.249 0.000 1.161 232 P CA 1.117 64.240 63.100 0.037 0.000 0.804 232 P CB 0.490 32.149 31.700 -0.068 0.000 0.829 233 H N -0.257 118.967 119.070 0.258 0.000 2.524 233 H HA 0.084 4.640 4.556 0.000 0.000 0.282 233 H C 1.584 176.916 175.328 0.007 0.000 1.016 233 H CA -0.327 55.766 56.048 0.074 0.000 1.270 233 H CB -0.091 29.654 29.762 -0.028 0.000 1.394 233 H HN 0.180 nan 8.280 nan 0.000 0.568 234 G N 0.270 109.163 108.800 0.155 0.000 2.680 234 G HA2 0.240 4.200 3.960 0.000 0.000 0.274 234 G HA3 0.240 4.200 3.960 0.000 0.000 0.274 234 G C 0.544 175.468 174.900 0.039 0.000 1.292 234 G CA 0.115 45.253 45.100 0.063 0.000 1.007 234 G HN 0.594 nan 8.290 nan 0.000 0.578 235 G N -2.011 106.800 108.800 0.019 0.000 2.752 235 G HA2 0.483 4.443 3.960 0.000 0.000 0.234 235 G HA3 0.483 4.443 3.960 0.000 0.000 0.234 235 G C 0.720 175.621 174.900 0.001 0.000 1.367 235 G CA 0.618 45.724 45.100 0.009 0.000 0.879 235 G HN 2.909 nan 8.290 nan 0.000 0.563 236 G N -1.148 107.650 108.800 -0.003 0.000 3.391 236 G HA2 0.272 4.232 3.960 0.000 0.000 0.683 236 G HA3 0.272 4.232 3.960 0.000 0.000 0.683 236 G C -0.275 174.618 174.900 -0.011 0.000 1.071 236 G CA 0.584 45.679 45.100 -0.009 0.000 0.904 236 G HN 1.061 nan 8.290 nan 0.000 0.452 237 E N 0.797 120.991 120.200 -0.010 0.000 2.328 237 E HA 0.455 4.805 4.350 0.000 0.000 0.265 237 E C 0.991 177.583 176.600 -0.013 0.000 1.057 237 E CA 1.116 57.510 56.400 -0.010 0.000 0.916 237 E CB 0.907 30.602 29.700 -0.008 0.000 0.993 237 E HN 2.094 nan 8.360 nan 0.000 0.446 238 G N 3.358 112.149 108.800 -0.014 0.000 2.999 238 G HA2 -0.268 3.692 3.960 0.000 0.000 0.686 238 G HA3 -0.268 3.692 3.960 0.000 0.000 0.686 238 G C -0.086 174.802 174.900 -0.021 0.000 1.057 238 G CA -0.297 44.793 45.100 -0.017 0.000 0.784 238 G HN 0.730 nan 8.290 nan 0.000 0.575 239 R N 0.819 121.305 120.500 -0.024 0.000 2.538 239 R HA 0.444 4.784 4.340 0.000 0.000 0.273 239 R C 0.646 176.927 176.300 -0.032 0.000 0.967 239 R CA 0.927 57.010 56.100 -0.030 0.000 1.101 239 R CB 0.314 30.594 30.300 -0.033 0.000 0.908 239 R HN 1.983 nan 8.270 nan 0.000 0.411 240 A N 3.488 126.286 122.820 -0.038 0.000 2.475 240 A HA 0.720 5.040 4.320 0.000 0.000 0.281 240 A C -2.324 175.224 177.584 -0.060 0.000 1.263 240 A CA -1.342 50.669 52.037 -0.043 0.000 0.776 240 A CB 1.302 20.280 19.000 -0.037 0.000 1.347 240 A HN 0.826 nan 8.150 nan 0.000 0.443 241 P HA 0.579 nan 4.420 nan 0.000 0.199 241 P C -0.190 177.029 177.300 -0.134 0.000 1.855 241 P CA -0.416 62.627 63.100 -0.095 0.000 1.268 241 P CB 1.212 32.869 31.700 -0.073 0.000 1.630 242 R N 1.717 122.096 120.500 -0.201 0.000 3.951 242 R HA -0.180 4.160 4.340 0.000 0.000 0.335 242 R C 1.161 177.377 176.300 -0.140 0.000 0.258 242 R CA 2.636 58.554 56.100 -0.303 0.000 1.115 242 R CB -2.146 27.933 30.300 -0.370 0.000 0.967 242 R HN 0.674 nan 8.270 nan 0.000 0.574 243 G N -0.284 108.450 108.800 -0.110 0.000 2.731 243 G HA2 0.069 4.029 3.960 0.000 0.000 0.219 243 G HA3 0.069 4.029 3.960 0.000 0.000 0.219 243 G C -0.671 174.207 174.900 -0.037 0.000 0.989 243 G CA 0.209 45.278 45.100 -0.051 0.000 0.871 243 G HN 0.520 nan 8.290 nan 0.000 0.591 244 R N -0.234 120.232 120.500 -0.058 0.000 1.046 244 R HA -0.092 4.248 4.340 0.000 0.000 0.427 244 R C -3.219 173.087 176.300 0.010 0.000 1.360 244 R CA 0.915 57.000 56.100 -0.025 0.000 1.198 244 R CB -0.687 29.607 30.300 -0.011 0.000 3.457 244 R HN 0.308 nan 8.270 nan 0.000 0.507 245 P HA 0.357 nan 4.420 nan 0.000 0.305 245 P C -2.657 174.696 177.300 0.089 0.000 1.528 245 P CA -1.621 61.501 63.100 0.036 0.000 1.157 245 P CB 1.900 33.626 31.700 0.043 0.000 1.084 246 P HA -0.077 nan 4.420 nan 0.000 0.229 246 P C -0.459 176.986 177.300 0.242 0.000 1.028 246 P CA 1.463 64.687 63.100 0.206 0.000 0.829 246 P CB -0.474 31.295 31.700 0.116 0.000 0.734 247 A N 2.761 125.790 122.820 0.348 0.000 2.387 247 A HA 0.800 5.120 4.320 0.000 0.000 0.298 247 A C 0.257 177.621 177.584 -0.366 0.000 1.165 247 A CA -0.038 51.986 52.037 -0.022 0.000 0.814 247 A CB 1.440 20.422 19.000 -0.031 0.000 1.357 247 A HN 0.411 nan 8.150 nan 0.000 0.443 248 S N -0.083 115.219 115.700 -0.663 0.000 2.745 248 S HA 0.596 5.066 4.470 0.000 0.000 0.292 248 S C -1.779 172.127 174.600 -1.156 0.000 1.133 248 S CA -0.890 56.732 58.200 -0.964 0.000 0.998 248 S CB 1.265 63.438 63.200 -1.711 0.000 1.087 248 S HN 0.469 nan 8.310 nan 0.000 0.551 249 P HA -0.084 nan 4.420 nan 0.000 0.221 249 P C 0.697 177.301 177.300 -1.159 0.000 1.145 249 P CA 1.248 63.414 63.100 -1.557 0.000 0.795 249 P CB -0.058 30.798 31.700 -1.407 0.000 0.775 250 W N -0.796 120.210 121.300 -0.490 0.000 2.942 250 W HA 0.277 4.937 4.660 0.000 0.000 0.263 250 W C 1.616 178.019 176.519 -0.195 0.000 1.296 250 W CA 1.106 58.304 57.345 -0.246 0.000 1.504 250 W CB -0.507 28.942 29.460 -0.018 0.000 1.096 250 W HN 0.210 nan 8.180 nan 0.000 0.639 251 G N -0.623 108.050 108.800 -0.212 0.000 2.617 251 G HA2 -0.186 3.774 3.960 0.000 0.000 0.197 251 G HA3 -0.186 3.774 3.960 0.000 0.000 0.197 251 G C 0.131 175.050 174.900 0.031 0.000 1.017 251 G CA -0.280 44.783 45.100 -0.061 0.000 0.713 251 G HN 0.093 nan 8.290 nan 0.000 0.481 252 W N 2.726 124.078 121.300 0.088 0.000 2.158 252 W HA 0.633 5.293 4.660 0.000 0.000 0.339 252 W C 0.270 176.833 176.519 0.072 0.000 1.294 252 W CA -0.439 56.954 57.345 0.080 0.000 1.231 252 W CB -0.107 29.410 29.460 0.096 0.000 1.143 252 W HN 0.278 nan 8.180 nan 0.000 0.571 253 Q N 1.042 121.054 119.800 0.352 0.000 2.421 253 Q HA 0.062 4.402 4.340 0.000 0.000 0.255 253 Q C 0.697 176.917 176.000 0.367 0.000 1.013 253 Q CA 0.328 56.279 55.803 0.246 0.000 0.895 253 Q CB 0.975 29.825 28.738 0.185 0.000 1.271 253 Q HN 0.601 nan 8.270 nan 0.000 0.460 254 T N -0.210 114.492 114.554 0.247 0.000 3.043 254 T HA 0.087 4.437 4.350 0.000 0.000 0.272 254 T C -0.399 174.423 174.700 0.203 0.000 0.990 254 T CA -0.159 62.116 62.100 0.291 0.000 0.897 254 T CB 0.381 69.360 68.868 0.186 0.000 1.111 254 T HN 0.196 nan 8.240 nan 0.000 0.529 255 K N 1.529 122.022 120.400 0.155 0.000 2.464 255 K HA 0.572 4.892 4.320 0.000 0.000 0.252 255 K C 0.879 177.537 176.600 0.097 0.000 1.000 255 K CA 0.118 56.471 56.287 0.110 0.000 0.951 255 K CB 0.844 33.394 32.500 0.083 0.000 1.183 255 K HN 0.320 nan 8.250 nan 0.000 0.445 256 G N 2.659 111.513 108.800 0.090 0.000 3.922 256 G HA2 -0.263 3.697 3.960 0.000 0.000 0.208 256 G HA3 -0.263 3.697 3.960 0.000 0.000 0.208 256 G C 0.074 175.016 174.900 0.071 0.000 1.491 256 G CA -0.465 44.677 45.100 0.070 0.000 1.017 256 G HN 0.503 nan 8.290 nan 0.000 0.603 257 L N 2.156 123.431 121.223 0.087 0.000 2.884 257 L HA 0.030 4.370 4.340 0.000 0.000 0.294 257 L C 0.788 177.684 176.870 0.043 0.000 1.164 257 L CA 0.694 55.579 54.840 0.075 0.000 0.918 257 L CB 0.123 42.253 42.059 0.117 0.000 1.281 257 L HN 0.441 nan 8.230 nan 0.000 0.478 258 K N 2.965 123.375 120.400 0.017 0.000 2.185 258 K HA 0.128 4.448 4.320 0.000 0.000 0.271 258 K C 0.636 177.212 176.600 -0.040 0.000 1.013 258 K CA -0.285 55.998 56.287 -0.007 0.000 0.943 258 K CB 1.508 34.006 32.500 -0.005 0.000 0.998 258 K HN 0.569 nan 8.250 nan 0.000 0.468 259 T N 1.129 115.644 114.554 -0.065 0.000 3.026 259 T HA 0.005 4.355 4.350 0.000 0.000 0.245 259 T C -0.061 174.584 174.700 -0.091 0.000 1.004 259 T CA -0.010 62.024 62.100 -0.111 0.000 1.069 259 T CB 0.209 68.974 68.868 -0.172 0.000 1.005 259 T HN 0.663 nan 8.240 nan 0.000 0.472 260 R N 2.591 123.053 120.500 -0.065 0.000 2.566 260 R HA 0.053 4.393 4.340 0.000 0.000 0.273 260 R C -0.060 176.212 176.300 -0.047 0.000 0.981 260 R CA 0.191 56.260 56.100 -0.052 0.000 1.091 260 R CB 0.036 30.316 30.300 -0.034 0.000 0.924 260 R HN 0.045 nan 8.270 nan 0.000 0.411 261 K N 3.056 123.428 120.400 -0.046 0.000 2.504 261 K HA -0.157 4.163 4.320 0.000 0.000 0.278 261 K C 0.893 177.476 176.600 -0.029 0.000 1.025 261 K CA 0.343 56.607 56.287 -0.039 0.000 1.093 261 K CB 0.442 32.922 32.500 -0.034 0.000 0.873 261 K HN 0.721 nan 8.250 nan 0.000 0.483 262 R N 3.329 123.812 120.500 -0.027 0.000 2.205 262 R HA -0.176 4.164 4.340 0.000 0.000 0.221 262 R C 0.916 177.205 176.300 -0.019 0.000 1.101 262 R CA 2.038 58.125 56.100 -0.022 0.000 0.869 262 R CB -0.051 30.237 30.300 -0.020 0.000 0.815 262 R HN 0.599 nan 8.270 nan 0.000 0.434 263 R N 1.282 121.771 120.500 -0.018 0.000 2.526 263 R HA -0.000 4.340 4.340 0.000 0.000 0.223 263 R C 0.026 176.318 176.300 -0.013 0.000 1.250 263 R CA 0.064 56.154 56.100 -0.016 0.000 1.227 263 R CB -0.267 30.024 30.300 -0.015 0.000 1.109 263 R HN 0.157 nan 8.270 nan 0.000 0.499 264 K N 2.429 122.823 120.400 -0.011 0.000 2.451 264 K HA 0.027 4.347 4.320 0.000 0.000 0.280 264 K C -1.320 175.285 176.600 0.009 0.000 1.020 264 K CA -1.251 55.036 56.287 -0.001 0.000 1.008 264 K CB 0.764 33.264 32.500 0.000 0.000 0.917 264 K HN -0.079 nan 8.250 nan 0.000 0.478 265 P HA -0.092 nan 4.420 nan 0.000 0.230 265 P C 0.928 178.291 177.300 0.104 0.000 1.158 265 P CA 0.779 63.904 63.100 0.042 0.000 0.769 265 P CB 0.363 32.097 31.700 0.056 0.000 0.807 266 S N -0.730 115.037 115.700 0.111 0.000 2.453 266 S HA 0.001 4.471 4.470 0.000 0.000 0.231 266 S C 1.147 175.853 174.600 0.178 0.000 1.005 266 S CA 0.225 58.536 58.200 0.186 0.000 0.949 266 S CB -0.559 62.695 63.200 0.090 0.000 0.774 266 S HN 0.169 nan 8.310 nan 0.000 0.510 267 S N 0.521 116.256 115.700 0.059 0.000 2.612 267 S HA 0.318 4.788 4.470 0.000 0.000 0.253 267 S C 0.721 175.271 174.600 -0.083 0.000 1.346 267 S CA -0.360 57.842 58.200 0.004 0.000 0.976 267 S CB 0.123 63.309 63.200 -0.023 0.000 0.949 267 S HN 0.567 nan 8.310 nan 0.000 0.584 268 R N -1.064 119.358 120.500 -0.129 0.000 3.878 268 R HA -0.160 4.180 4.340 0.000 0.000 0.330 268 R C -0.840 175.175 176.300 -0.474 0.000 1.186 268 R CA 0.698 56.630 56.100 -0.281 0.000 0.885 268 R CB -1.489 28.590 30.300 -0.368 0.000 1.377 268 R HN 0.595 nan 8.270 nan 0.000 0.523 269 F N -1.338 118.568 119.950 -0.073 0.000 3.021 269 F HA 0.248 4.775 4.527 0.000 0.000 0.376 269 F C 0.293 176.024 175.800 -0.115 0.000 1.075 269 F CA -0.420 57.499 58.000 -0.134 0.000 1.073 269 F CB 0.540 39.441 39.000 -0.165 0.000 1.243 269 F HN -0.041 nan 8.300 nan 0.000 0.540 270 I N -0.474 120.140 120.570 0.075 0.000 3.133 270 I HA 0.662 4.832 4.170 0.000 0.000 0.311 270 I C -0.062 176.059 176.117 0.006 0.000 1.072 270 I CA -1.983 59.336 61.300 0.032 0.000 1.015 270 I CB 1.460 39.475 38.000 0.026 0.000 1.233 270 I HN 0.107 nan 8.210 nan 0.000 0.473 271 I N -0.529 120.043 120.570 0.003 0.000 2.645 271 I HA 0.780 4.950 4.170 0.000 0.000 0.305 271 I C -0.581 175.536 176.117 0.000 0.000 1.690 271 I CA -0.187 61.112 61.300 -0.002 0.000 0.771 271 I CB -0.286 37.712 38.000 -0.002 0.000 1.879 271 I HN 1.036 nan 8.210 nan 0.000 0.536 272 A N 0.000 122.820 122.820 0.000 0.000 2.254 272 A HA 0.000 4.320 4.320 0.000 0.000 0.244 272 A CA 0.000 52.038 52.037 0.002 0.000 0.836 272 A CB 0.000 19.002 19.000 0.003 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486