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 2hig_1_A DATA FIRST_RESID 9 DATA SEQUENCE VTSKLVKAHR AMLNSVTQED LKVDRLPGAD YPNPSKKYSS RTEFRDKTDY DATA SEQUENCE IMYNPRPRDX XXXXNPVSVS PLLCELAAAR SRIHFNPTET TIGIVTCGGI DATA SEQUENCE CPGLNDVIRS ITLTGINVYN VKRVIGFRFG YWGLSKKGSQ TAIELHRGRV DATA SEQUENCE TNIHHYGGTI LGSSRGPQDP KEMVDTLERL GVNILFTVGG DGTQRGALVI DATA SEQUENCE SQEAKRRGVD ISVFGVPKTI DNDLSFSHRT FGFQTAVEKA VQAIRAAYAE DATA SEQUENCE AVSANYGVGV VKLMGRDSGF IAAQAAVASA QANICLVPEN PISEQEVMSL DATA SEQUENCE LERRFCHSRS CVIIVAEGFG QDWGRXXGGY DASGNKKLID IGVILTEKVK DATA SEQUENCE AFLKANKSRY PDSTVKYIDP SYMIRACPPS ANDALFCATL ATLAVHEAMA DATA SEQUENCE GATGCIIAMR HNNYILVPIK VATSVRRVLD LRGQLWRQVR EITVDLG 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.118 176.094 0.039 0.000 1.182 9 V CA 0.000 62.311 62.300 0.018 0.000 1.235 9 V CB 0.000 31.830 31.823 0.011 0.000 1.184 10 T N 1.283 115.859 114.554 0.036 0.000 2.737 10 T HA -0.027 4.324 4.350 0.002 0.000 0.269 10 T C 0.802 175.595 174.700 0.155 0.000 1.040 10 T CA 2.536 64.690 62.100 0.090 0.000 1.142 10 T CB -0.219 68.688 68.868 0.066 0.000 0.861 10 T HN 2.218 nan 8.240 nan 0.000 0.456 11 S N -0.585 115.186 115.700 0.117 0.000 2.806 11 S HA 0.737 5.207 4.470 0.002 0.000 0.306 11 S C -1.189 173.459 174.600 0.080 0.000 1.167 11 S CA -0.948 57.357 58.200 0.175 0.000 0.847 11 S CB 2.512 65.884 63.200 0.286 0.000 1.216 11 S HN 0.785 nan 8.310 nan 0.000 0.532 12 K N -0.504 119.939 120.400 0.072 0.000 2.533 12 K HA 0.669 4.990 4.320 0.002 0.000 0.284 12 K C -1.913 174.686 176.600 -0.002 0.000 1.025 12 K CA -1.112 55.187 56.287 0.019 0.000 0.900 12 K CB 0.891 33.401 32.500 0.017 0.000 1.519 12 K HN 0.544 nan 8.250 nan 0.000 0.432 13 L N 1.786 122.999 121.223 -0.016 0.000 2.329 13 L HA 0.652 4.993 4.340 0.002 0.000 0.279 13 L C -0.695 176.183 176.870 0.013 0.000 1.014 13 L CA -1.058 53.772 54.840 -0.016 0.000 0.814 13 L CB 1.958 44.007 42.059 -0.017 0.000 1.257 13 L HN 0.618 nan 8.230 nan 0.000 0.424 14 V N 0.061 119.980 119.914 0.007 0.000 3.007 14 V HA 0.507 4.628 4.120 0.002 0.000 0.311 14 V C -0.501 175.581 176.094 -0.021 0.000 1.120 14 V CA -1.177 61.124 62.300 0.002 0.000 0.980 14 V CB 1.782 33.603 31.823 -0.003 0.000 1.033 14 V HN 0.725 nan 8.190 nan 0.000 0.429 15 K N 2.276 122.662 120.400 -0.024 0.000 2.382 15 K HA 0.610 4.931 4.320 0.002 0.000 0.275 15 K C 0.292 176.787 176.600 -0.176 0.000 1.009 15 K CA 0.324 56.583 56.287 -0.047 0.000 0.970 15 K CB 1.047 33.540 32.500 -0.011 0.000 0.934 15 K HN 1.270 nan 8.250 nan 0.000 0.479 16 A N 3.568 126.292 122.820 -0.161 0.000 2.351 16 A HA 0.138 4.459 4.320 0.002 0.000 0.257 16 A C -0.290 177.141 177.584 -0.255 0.000 1.087 16 A CA -0.449 51.422 52.037 -0.276 0.000 0.798 16 A CB 0.152 19.089 19.000 -0.105 0.000 1.033 16 A HN 0.893 nan 8.150 nan 0.000 0.488 17 H N 1.295 120.392 119.070 0.045 0.000 2.820 17 H HA 0.301 4.858 4.556 0.002 0.000 0.291 17 H C 0.400 175.765 175.328 0.062 0.000 1.412 17 H CA 0.324 56.402 56.048 0.049 0.000 1.176 17 H CB -0.160 29.633 29.762 0.051 0.000 1.467 17 H HN 0.708 nan 8.280 nan 0.000 0.517 18 R N -0.189 120.361 120.500 0.082 0.000 2.496 18 R HA 0.147 4.487 4.340 0.002 0.000 0.090 18 R C -0.422 175.881 176.300 0.004 0.000 0.510 18 R CA 0.345 56.474 56.100 0.048 0.000 0.732 18 R CB -0.495 29.826 30.300 0.036 0.000 1.004 18 R HN 0.270 nan 8.270 nan 0.000 0.562 19 A N 1.022 123.843 122.820 0.002 0.000 2.587 19 A HA 0.084 4.405 4.320 0.002 0.000 0.233 19 A C 1.172 178.750 177.584 -0.010 0.000 1.049 19 A CA 0.531 52.563 52.037 -0.008 0.000 0.754 19 A CB 0.114 19.110 19.000 -0.007 0.000 0.977 19 A HN 0.462 nan 8.150 nan 0.000 0.509 20 M N 0.990 120.580 119.600 -0.017 0.000 2.394 20 M HA 0.129 4.610 4.480 0.002 0.000 0.266 20 M C -0.044 176.245 176.300 -0.017 0.000 1.098 20 M CA 1.025 56.312 55.300 -0.021 0.000 1.149 20 M CB -0.126 32.457 32.600 -0.029 0.000 1.369 20 M HN 0.570 nan 8.290 nan 0.000 0.450 21 L N -0.116 121.098 121.223 -0.014 0.000 2.317 21 L HA 0.253 4.594 4.340 0.002 0.000 0.281 21 L C 0.704 177.571 176.870 -0.006 0.000 1.024 21 L CA -0.452 54.380 54.840 -0.013 0.000 0.810 21 L CB 1.319 43.368 42.059 -0.016 0.000 1.240 21 L HN 0.012 nan 8.230 nan 0.000 0.427 22 N N 0.029 118.726 118.700 -0.005 0.000 2.333 22 N HA -0.034 4.707 4.740 0.002 0.000 0.178 22 N C -0.062 175.448 175.510 0.000 0.000 1.018 22 N CA 0.453 53.503 53.050 0.000 0.000 0.882 22 N CB 0.522 39.010 38.487 0.000 0.000 0.984 22 N HN 0.527 nan 8.380 nan 0.000 0.434 23 S N -0.916 114.780 115.700 -0.006 0.000 2.543 23 S HA 0.442 4.913 4.470 0.002 0.000 0.271 23 S C -1.574 173.012 174.600 -0.022 0.000 1.148 23 S CA -0.771 57.423 58.200 -0.010 0.000 0.914 23 S CB 0.979 64.173 63.200 -0.010 0.000 1.096 23 S HN -0.138 nan 8.310 nan 0.000 0.471 24 V N 4.634 124.528 119.914 -0.033 0.000 2.406 24 V HA 0.556 4.676 4.120 0.002 0.000 0.272 24 V C 0.722 176.767 176.094 -0.082 0.000 1.043 24 V CA -0.224 62.040 62.300 -0.060 0.000 0.915 24 V CB 0.809 32.583 31.823 -0.081 0.000 0.988 24 V HN 0.973 nan 8.190 nan 0.000 0.466 25 T N 1.306 115.816 114.554 -0.074 0.000 2.942 25 T HA 0.366 4.717 4.350 0.002 0.000 0.289 25 T C 0.653 175.303 174.700 -0.083 0.000 1.044 25 T CA -0.585 61.471 62.100 -0.074 0.000 1.023 25 T CB 1.821 70.659 68.868 -0.050 0.000 1.123 25 T HN 0.346 nan 8.240 nan 0.000 0.512 26 Q N 0.216 119.965 119.800 -0.084 0.000 2.217 26 Q HA -0.193 4.148 4.340 0.002 0.000 0.209 26 Q C 1.915 177.879 176.000 -0.060 0.000 0.988 26 Q CA 1.889 57.641 55.803 -0.085 0.000 0.878 26 Q CB -0.430 28.255 28.738 -0.088 0.000 0.909 26 Q HN 0.734 nan 8.270 nan 0.000 0.424 27 E N 0.165 120.336 120.200 -0.048 0.000 2.106 27 E HA -0.140 4.211 4.350 0.002 0.000 0.192 27 E C 1.466 178.048 176.600 -0.031 0.000 0.984 27 E CA 1.142 57.523 56.400 -0.033 0.000 0.806 27 E CB -0.168 29.514 29.700 -0.029 0.000 0.750 27 E HN 0.521 nan 8.360 nan 0.000 0.458 28 D N 0.315 120.691 120.400 -0.041 0.000 2.218 28 D HA -0.121 4.520 4.640 0.002 0.000 0.204 28 D C 1.805 178.081 176.300 -0.040 0.000 0.976 28 D CA 0.526 54.502 54.000 -0.041 0.000 0.853 28 D CB 0.030 40.801 40.800 -0.047 0.000 0.939 28 D HN 0.218 nan 8.370 nan 0.000 0.481 29 L N 0.060 121.260 121.223 -0.038 0.000 2.591 29 L HA 0.020 4.361 4.340 0.002 0.000 0.228 29 L C 1.133 178.016 176.870 0.022 0.000 1.133 29 L CA 0.034 54.864 54.840 -0.017 0.000 0.880 29 L CB 0.109 42.155 42.059 -0.022 0.000 1.033 29 L HN -0.230 nan 8.230 nan 0.000 0.450 30 K N 1.803 122.213 120.400 0.017 0.000 2.383 30 K HA 0.142 4.463 4.320 0.002 0.000 0.286 30 K C -0.688 175.928 176.600 0.027 0.000 1.051 30 K CA -0.004 56.309 56.287 0.044 0.000 0.974 30 K CB 1.013 33.528 32.500 0.026 0.000 0.968 30 K HN -0.201 nan 8.250 nan 0.000 0.475 31 V N 4.682 124.622 119.914 0.044 0.000 2.530 31 V HA 0.003 4.123 4.120 0.002 0.000 0.282 31 V C 0.210 176.309 176.094 0.009 0.000 1.048 31 V CA -0.571 61.739 62.300 0.016 0.000 0.997 31 V CB 1.104 32.944 31.823 0.028 0.000 0.987 31 V HN 0.664 nan 8.190 nan 0.000 0.477 32 D N 4.277 124.671 120.400 -0.011 0.000 2.414 32 D HA 0.308 4.949 4.640 0.002 0.000 0.242 32 D C 0.181 176.467 176.300 -0.022 0.000 1.129 32 D CA 0.182 54.170 54.000 -0.020 0.000 0.885 32 D CB 0.498 41.279 40.800 -0.031 0.000 1.198 32 D HN 0.302 nan 8.370 nan 0.000 0.437 33 R N 1.875 122.349 120.500 -0.043 0.000 2.532 33 R HA 0.308 4.649 4.340 0.002 0.000 0.297 33 R C -0.723 175.486 176.300 -0.152 0.000 0.984 33 R CA -1.086 54.967 56.100 -0.077 0.000 0.884 33 R CB 1.447 31.718 30.300 -0.048 0.000 1.182 33 R HN 0.261 nan 8.270 nan 0.000 0.442 34 L N 4.879 125.923 121.223 -0.299 0.000 2.506 34 L HA 0.119 4.459 4.340 0.002 0.000 0.281 34 L C -1.641 175.009 176.870 -0.367 0.000 1.228 34 L CA -1.275 53.286 54.840 -0.464 0.000 0.850 34 L CB -0.183 41.261 42.059 -1.024 0.000 1.110 34 L HN 0.384 nan 8.230 nan 0.000 0.496 35 P HA 0.275 nan 4.420 nan 0.000 0.271 35 P C -0.105 177.266 177.300 0.118 0.000 1.233 35 P CA 0.146 63.237 63.100 -0.016 0.000 0.764 35 P CB 0.609 32.311 31.700 0.003 0.000 0.825 36 G N 2.192 111.050 108.800 0.097 0.000 2.770 36 G HA2 0.294 4.255 3.960 0.002 0.000 0.686 36 G HA3 0.294 4.255 3.960 0.002 0.000 0.686 36 G C -0.688 174.298 174.900 0.143 0.000 1.180 36 G CA -0.317 44.843 45.100 0.101 0.000 0.767 36 G HN 0.633 nan 8.290 nan 0.000 0.646 37 A N 1.210 124.043 122.820 0.020 0.000 3.410 37 A HA 0.623 4.944 4.320 0.002 0.000 0.276 37 A C 0.416 177.951 177.584 -0.081 0.000 0.995 37 A CA 0.261 52.309 52.037 0.019 0.000 0.934 37 A CB 0.411 19.433 19.000 0.035 0.000 1.191 37 A HN 0.520 nan 8.150 nan 0.000 0.511 38 D N 0.254 120.509 120.400 -0.243 0.000 2.323 38 D HA 0.156 4.797 4.640 0.002 0.000 0.239 38 D C -0.748 175.094 176.300 -0.764 0.000 1.129 38 D CA 1.080 54.771 54.000 -0.515 0.000 0.865 38 D CB -0.146 40.231 40.800 -0.705 0.000 0.913 38 D HN 0.591 nan 8.370 nan 0.000 0.517 39 Y N -0.035 120.246 120.300 -0.031 0.000 2.457 39 Y HA 0.330 4.881 4.550 0.002 0.000 0.343 39 Y C -2.240 173.658 175.900 -0.002 0.000 0.994 39 Y CA -2.728 55.365 58.100 -0.012 0.000 1.031 39 Y CB 2.073 40.533 38.460 0.001 0.000 1.246 39 Y HN -0.231 nan 8.280 nan 0.000 0.449 40 P HA 0.004 nan 4.420 nan 0.000 0.277 40 P C -0.550 176.777 177.300 0.046 0.000 1.240 40 P CA -0.328 62.794 63.100 0.036 0.000 0.798 40 P CB 1.045 32.743 31.700 -0.004 0.000 0.979 41 N N 3.305 121.979 118.700 -0.043 0.000 2.452 41 N HA 0.024 4.765 4.740 0.002 0.000 0.266 41 N C -1.156 174.290 175.510 -0.106 0.000 1.209 41 N CA -1.591 51.444 53.050 -0.025 0.000 0.929 41 N CB 0.368 38.765 38.487 -0.150 0.000 1.063 41 N HN 0.270 nan 8.380 nan 0.000 0.472 42 P HA -0.066 nan 4.420 nan 0.000 0.226 42 P C 0.441 177.672 177.300 -0.115 0.000 1.146 42 P CA 0.958 64.022 63.100 -0.060 0.000 0.773 42 P CB 0.451 32.139 31.700 -0.020 0.000 0.772 43 S N -1.245 114.358 115.700 -0.161 0.000 2.502 43 S HA 0.053 4.524 4.470 0.002 0.000 0.215 43 S C 0.931 175.445 174.600 -0.143 0.000 1.009 43 S CA -0.256 57.898 58.200 -0.077 0.000 0.908 43 S CB -0.038 63.190 63.200 0.048 0.000 0.801 43 S HN 0.180 nan 8.310 nan 0.000 0.505 44 K N 3.345 123.396 120.400 -0.582 0.000 2.383 44 K HA 0.101 4.422 4.320 0.002 0.000 0.286 44 K C -0.283 176.136 176.600 -0.300 0.000 1.051 44 K CA 0.006 55.770 56.287 -0.872 0.000 0.974 44 K CB 0.249 32.006 32.500 -1.239 0.000 0.968 44 K HN 0.198 nan 8.250 nan 0.000 0.475 45 K N 3.220 123.551 120.400 -0.114 0.000 2.443 45 K HA 0.097 4.418 4.320 0.002 0.000 0.251 45 K C 0.383 177.015 176.600 0.054 0.000 0.972 45 K CA -0.945 55.340 56.287 -0.003 0.000 0.833 45 K CB 0.690 33.214 32.500 0.040 0.000 1.317 45 K HN 0.405 nan 8.250 nan 0.000 0.441 46 Y N 2.119 122.409 120.300 -0.016 0.000 2.139 46 Y HA -0.356 4.195 4.550 0.001 0.000 0.282 46 Y C 2.370 178.284 175.900 0.023 0.000 1.179 46 Y CA 2.984 61.085 58.100 0.001 0.000 1.161 46 Y CB -0.264 38.195 38.460 -0.003 0.000 0.970 46 Y HN 0.814 nan 8.280 nan 0.000 0.511 47 S N -1.062 114.792 115.700 0.257 0.000 2.368 47 S HA -0.185 4.286 4.470 0.002 0.000 0.225 47 S C 1.857 176.507 174.600 0.084 0.000 1.030 47 S CA 1.267 59.574 58.200 0.178 0.000 0.999 47 S CB -1.070 62.216 63.200 0.144 0.000 0.844 47 S HN 0.541 nan 8.310 nan 0.000 0.459 48 S N 0.568 116.330 115.700 0.103 0.000 2.572 48 S HA 0.319 4.790 4.470 0.002 0.000 0.228 48 S C 1.401 176.138 174.600 0.228 0.000 0.963 48 S CA -0.357 57.931 58.200 0.146 0.000 0.939 48 S CB -0.199 63.129 63.200 0.213 0.000 0.804 48 S HN 0.499 nan 8.310 nan 0.000 0.480 49 R N 1.540 122.093 120.500 0.089 0.000 2.139 49 R HA -0.138 4.202 4.340 0.002 0.000 0.243 49 R C 2.293 178.671 176.300 0.130 0.000 1.145 49 R CA 1.862 58.009 56.100 0.079 0.000 0.976 49 R CB -0.947 29.264 30.300 -0.148 0.000 0.866 49 R HN 0.524 nan 8.270 nan 0.000 0.449 50 T N 0.002 114.578 114.554 0.037 0.000 2.849 50 T HA -0.141 4.210 4.350 0.002 0.000 0.270 50 T C 1.082 175.781 174.700 -0.002 0.000 1.066 50 T CA 1.732 63.836 62.100 0.006 0.000 1.130 50 T CB -0.129 68.729 68.868 -0.017 0.000 0.864 50 T HN 0.509 nan 8.240 nan 0.000 0.481 51 E N -0.604 119.587 120.200 -0.017 0.000 2.502 51 E HA 0.127 4.477 4.350 0.002 0.000 0.194 51 E C -0.538 175.762 176.600 -0.501 0.000 1.062 51 E CA 0.015 56.256 56.400 -0.265 0.000 0.867 51 E CB 0.088 29.541 29.700 -0.412 0.000 0.888 51 E HN 0.543 nan 8.360 nan 0.000 0.510 52 F N 0.961 120.870 119.950 -0.067 0.000 2.482 52 F HA 0.346 4.874 4.527 0.001 0.000 0.331 52 F C 0.663 176.432 175.800 -0.051 0.000 1.115 52 F CA -1.323 56.637 58.000 -0.067 0.000 0.955 52 F CB 1.109 40.075 39.000 -0.057 0.000 1.136 52 F HN -0.332 nan 8.300 nan 0.000 0.452 53 R N 1.791 122.347 120.500 0.093 0.000 2.491 53 R HA 0.097 4.438 4.340 0.002 0.000 0.283 53 R C -0.221 176.116 176.300 0.062 0.000 1.072 53 R CA 0.131 56.260 56.100 0.048 0.000 1.048 53 R CB 0.721 31.027 30.300 0.010 0.000 0.983 53 R HN 0.705 nan 8.270 nan 0.000 0.450 54 D N 1.098 121.520 120.400 0.037 0.000 2.323 54 D HA 0.001 4.642 4.640 0.002 0.000 0.218 54 D C 0.129 176.440 176.300 0.018 0.000 0.973 54 D CA 1.093 55.110 54.000 0.028 0.000 0.890 54 D CB 0.486 41.298 40.800 0.019 0.000 1.011 54 D HN 0.461 nan 8.370 nan 0.000 0.499 55 K N -1.035 119.370 120.400 0.009 0.000 2.350 55 K HA 0.588 4.909 4.320 0.002 0.000 0.241 55 K C -0.785 175.794 176.600 -0.035 0.000 0.994 55 K CA -0.776 55.511 56.287 0.000 0.000 0.839 55 K CB 1.523 34.031 32.500 0.014 0.000 1.244 55 K HN -0.362 nan 8.250 nan 0.000 0.443 56 T N 1.884 116.396 114.554 -0.071 0.000 2.779 56 T HA 0.101 4.452 4.350 0.002 0.000 0.296 56 T C -0.782 173.725 174.700 -0.322 0.000 0.938 56 T CA -0.085 61.890 62.100 -0.209 0.000 1.119 56 T CB 0.147 68.853 68.868 -0.271 0.000 0.891 56 T HN 0.402 nan 8.240 nan 0.000 0.526 57 D N 1.992 122.216 120.400 -0.293 0.000 2.229 57 D HA 0.398 5.039 4.640 0.002 0.000 0.249 57 D C -0.449 175.646 176.300 -0.343 0.000 1.027 57 D CA -0.114 53.767 54.000 -0.197 0.000 0.923 57 D CB 1.272 42.038 40.800 -0.057 0.000 1.174 57 D HN 0.416 nan 8.370 nan 0.000 0.443 58 Y N 0.040 120.372 120.300 0.053 0.000 2.659 58 Y HA 0.603 5.154 4.550 0.001 0.000 0.333 58 Y C 0.042 175.982 175.900 0.066 0.000 1.064 58 Y CA -1.011 57.127 58.100 0.063 0.000 1.141 58 Y CB 1.967 40.460 38.460 0.056 0.000 1.316 58 Y HN 0.174 nan 8.280 nan 0.000 0.509 59 I N 0.928 121.668 120.570 0.284 0.000 2.752 59 I HA 0.363 4.534 4.170 0.002 0.000 0.295 59 I C -1.315 174.910 176.117 0.179 0.000 1.219 59 I CA -0.906 60.504 61.300 0.183 0.000 1.030 59 I CB 1.706 39.801 38.000 0.160 0.000 1.259 59 I HN 0.635 nan 8.210 nan 0.000 0.423 60 M N 5.042 124.709 119.600 0.111 0.000 2.252 60 M HA 0.010 4.491 4.480 0.002 0.000 0.329 60 M C 0.189 176.586 176.300 0.163 0.000 1.101 60 M CA 0.775 56.137 55.300 0.103 0.000 1.117 60 M CB 0.491 33.107 32.600 0.026 0.000 1.563 60 M HN 0.685 nan 8.290 nan 0.000 0.445 61 Y N 1.591 121.928 120.300 0.063 0.000 2.314 61 Y HA 0.064 4.615 4.550 0.001 0.000 0.294 61 Y C 0.641 176.610 175.900 0.115 0.000 1.119 61 Y CA 1.098 59.264 58.100 0.109 0.000 1.179 61 Y CB 0.469 38.979 38.460 0.084 0.000 1.025 61 Y HN 0.598 nan 8.280 nan 0.000 0.541 62 N N 0.999 119.758 118.700 0.099 0.000 2.617 62 N HA 0.209 4.950 4.740 0.002 0.000 0.263 62 N C -2.693 172.781 175.510 -0.059 0.000 1.074 62 N CA -2.141 50.902 53.050 -0.012 0.000 0.841 62 N CB 1.473 40.002 38.487 0.071 0.000 1.221 62 N HN 0.025 nan 8.380 nan 0.000 0.529 63 P HA 0.026 nan 4.420 nan 0.000 0.258 63 P C -0.229 177.017 177.300 -0.090 0.000 1.319 63 P CA 0.057 63.059 63.100 -0.164 0.000 0.785 63 P CB 0.083 31.605 31.700 -0.297 0.000 1.252 64 R N 1.911 122.379 120.500 -0.053 0.000 2.308 64 R HA 0.348 4.689 4.340 0.002 0.000 0.305 64 R C -2.093 174.200 176.300 -0.013 0.000 1.053 64 R CA -2.120 53.965 56.100 -0.026 0.000 0.957 64 R CB 0.090 30.385 30.300 -0.009 0.000 1.022 64 R HN 0.227 nan 8.270 nan 0.000 0.461 65 P HA 0.348 nan 4.420 nan 0.000 0.280 65 P C -0.215 177.085 177.300 0.001 0.000 1.272 65 P CA -0.523 62.574 63.100 -0.005 0.000 0.819 65 P CB 1.501 33.197 31.700 -0.007 0.000 1.122 66 R N -0.459 120.043 120.500 0.003 0.000 2.123 66 R HA 0.105 4.446 4.340 0.002 0.000 0.209 66 R C -0.025 176.277 176.300 0.003 0.000 1.078 66 R CA 0.035 56.137 56.100 0.005 0.000 1.028 66 R CB -0.351 29.952 30.300 0.006 0.000 0.939 66 R HN 0.529 nan 8.270 nan 0.000 0.463 74 P HA 0.383 nan 4.420 nan 0.000 0.271 74 P C -0.818 176.481 177.300 -0.001 0.000 1.218 74 P CA -0.445 62.654 63.100 -0.002 0.000 0.780 74 P CB 0.642 32.339 31.700 -0.005 0.000 0.901 75 V N -1.254 118.660 119.914 -0.000 0.000 2.628 75 V HA 0.512 4.633 4.120 0.002 0.000 0.306 75 V C 0.258 176.354 176.094 0.003 0.000 1.045 75 V CA -0.877 61.424 62.300 0.001 0.000 0.905 75 V CB 1.341 33.165 31.823 0.002 0.000 0.997 75 V HN 0.763 nan 8.190 nan 0.000 0.436 76 S N 2.557 118.261 115.700 0.005 0.000 2.572 76 S HA 0.224 4.695 4.470 0.002 0.000 0.279 76 S C 0.966 175.577 174.600 0.018 0.000 1.341 76 S CA 0.039 58.246 58.200 0.012 0.000 1.043 76 S CB 1.329 64.542 63.200 0.022 0.000 0.887 76 S HN 0.884 nan 8.310 nan 0.000 0.516 77 V N 3.344 123.272 119.914 0.024 0.000 2.970 77 V HA 0.038 4.159 4.120 0.002 0.000 0.260 77 V C 1.238 177.357 176.094 0.042 0.000 1.100 77 V CA 1.436 63.753 62.300 0.029 0.000 1.122 77 V CB -0.282 31.559 31.823 0.030 0.000 0.721 77 V HN 0.764 nan 8.190 nan 0.000 0.483 78 S N -0.568 115.168 115.700 0.059 0.000 2.532 78 S HA 0.484 4.955 4.470 0.002 0.000 0.301 78 S C -1.710 172.916 174.600 0.043 0.000 1.083 78 S CA -1.333 56.910 58.200 0.072 0.000 1.025 78 S CB 2.120 65.416 63.200 0.160 0.000 1.056 78 S HN 0.139 nan 8.310 nan 0.000 0.494 79 P HA 0.176 nan 4.420 nan 0.000 0.245 79 P C 0.055 177.333 177.300 -0.036 0.000 1.203 79 P CA 0.114 63.204 63.100 -0.017 0.000 0.792 79 P CB 0.055 31.738 31.700 -0.029 0.000 0.997 80 L N 0.704 121.904 121.223 -0.038 0.000 2.456 80 L HA 0.196 4.537 4.340 0.002 0.000 0.272 80 L C 0.588 177.465 176.870 0.013 0.000 1.189 80 L CA 0.125 54.916 54.840 -0.082 0.000 0.846 80 L CB -0.016 41.867 42.059 -0.294 0.000 1.111 80 L HN -0.096 nan 8.230 nan 0.000 0.475 81 L N 2.260 123.473 121.223 -0.016 0.000 2.431 81 L HA 0.466 4.807 4.340 0.002 0.000 0.266 81 L C -0.906 176.060 176.870 0.159 0.000 0.978 81 L CA -0.514 54.354 54.840 0.046 0.000 0.822 81 L CB 2.435 44.392 42.059 -0.171 0.000 1.310 81 L HN 0.658 nan 8.230 nan 0.000 0.409 82 C N 1.107 120.586 119.300 0.298 0.000 2.376 82 C HA 0.362 4.822 4.460 0.002 0.000 0.335 82 C C 0.368 175.594 174.990 0.394 0.000 1.229 82 C CA -0.704 58.508 59.018 0.323 0.000 1.867 82 C CB 1.311 29.237 27.740 0.310 0.000 2.319 82 C HN 0.758 nan 8.230 nan 0.000 0.515 83 E N 1.839 122.207 120.200 0.280 0.000 2.316 83 E HA 0.374 4.725 4.350 0.002 0.000 0.275 83 E C -0.998 175.630 176.600 0.048 0.000 1.029 83 E CA -0.271 56.156 56.400 0.045 0.000 0.871 83 E CB 0.510 30.213 29.700 0.005 0.000 1.022 83 E HN 0.535 nan 8.360 nan 0.000 0.418 84 L N 3.535 124.747 121.223 -0.017 0.000 2.349 84 L HA 0.366 4.707 4.340 0.002 0.000 0.275 84 L C 0.323 177.228 176.870 0.059 0.000 1.115 84 L CA -0.575 54.298 54.840 0.054 0.000 0.820 84 L CB 1.207 43.291 42.059 0.042 0.000 1.135 84 L HN 0.635 nan 8.230 nan 0.000 0.445 85 A N 3.012 125.908 122.820 0.126 0.000 2.340 85 A HA 0.838 5.159 4.320 0.002 0.000 0.268 85 A C -0.085 177.547 177.584 0.080 0.000 1.100 85 A CA 0.194 52.309 52.037 0.130 0.000 0.803 85 A CB 0.817 19.932 19.000 0.191 0.000 1.043 85 A HN 0.898 nan 8.150 nan 0.000 0.488 86 A N 0.280 123.129 122.820 0.049 0.000 2.549 86 A HA 0.691 5.012 4.320 0.002 0.000 0.291 86 A C -0.218 177.318 177.584 -0.079 0.000 1.034 86 A CA -0.117 51.903 52.037 -0.030 0.000 0.655 86 A CB -0.194 18.780 19.000 -0.044 0.000 1.299 86 A HN 2.510 nan 8.150 nan 0.000 0.427 87 A N 1.225 123.866 122.820 -0.297 0.000 2.477 87 A HA 0.599 4.920 4.320 0.002 0.000 0.246 87 A C 0.216 177.795 177.584 -0.008 0.000 1.078 87 A CA 0.056 51.860 52.037 -0.389 0.000 0.770 87 A CB -0.023 18.502 19.000 -0.792 0.000 1.011 87 A HN 0.676 nan 8.150 nan 0.000 0.494 88 R N 1.601 122.206 120.500 0.175 0.000 2.664 88 R HA 0.401 4.742 4.340 0.002 0.000 0.286 88 R C 1.247 177.706 176.300 0.264 0.000 0.967 88 R CA -0.043 56.176 56.100 0.198 0.000 0.933 88 R CB 1.193 31.575 30.300 0.138 0.000 1.146 88 R HN 0.862 nan 8.270 nan 0.000 0.468 89 S N 1.012 116.817 115.700 0.174 0.000 2.387 89 S HA 0.036 4.507 4.470 0.002 0.000 0.226 89 S C 0.620 175.224 174.600 0.007 0.000 1.026 89 S CA 0.581 58.801 58.200 0.035 0.000 0.972 89 S CB 0.168 63.381 63.200 0.022 0.000 0.814 89 S HN 0.301 nan 8.310 nan 0.000 0.477 90 R N 1.519 122.051 120.500 0.055 0.000 2.562 90 R HA 0.672 5.013 4.340 0.002 0.000 0.298 90 R C -0.177 176.188 176.300 0.109 0.000 0.961 90 R CA -0.852 55.285 56.100 0.061 0.000 0.881 90 R CB 1.112 31.430 30.300 0.031 0.000 1.159 90 R HN 0.549 nan 8.270 nan 0.000 0.450 91 I N -2.270 118.391 120.570 0.153 0.000 2.957 91 I HA 0.382 4.553 4.170 0.002 0.000 0.310 91 I C 0.963 177.199 176.117 0.199 0.000 1.063 91 I CA -0.911 60.498 61.300 0.181 0.000 1.033 91 I CB 2.098 40.225 38.000 0.213 0.000 1.230 91 I HN 0.574 nan 8.210 nan 0.000 0.447 92 H N 2.596 121.678 119.070 0.020 0.000 2.384 92 H HA 0.312 4.869 4.556 0.001 0.000 0.300 92 H C -0.303 174.938 175.328 -0.145 0.000 1.057 92 H CA 1.169 57.136 56.048 -0.135 0.000 1.370 92 H CB 0.160 29.670 29.762 -0.420 0.000 1.417 92 H HN 0.462 nan 8.280 nan 0.000 0.527 93 F N 0.681 120.635 119.950 0.006 0.000 2.379 93 F HA 0.196 4.724 4.527 0.002 0.000 0.332 93 F C 0.632 176.172 175.800 -0.434 0.000 1.096 93 F CA -1.045 56.850 58.000 -0.176 0.000 1.105 93 F CB 0.464 39.413 39.000 -0.085 0.000 1.189 93 F HN 0.094 nan 8.300 nan 0.000 0.515 94 N N 3.896 122.298 118.700 -0.497 0.000 2.399 94 N HA 0.158 4.898 4.740 0.002 0.000 0.259 94 N C -1.987 173.344 175.510 -0.299 0.000 1.160 94 N CA -2.011 50.522 53.050 -0.861 0.000 0.946 94 N CB 0.806 38.860 38.487 -0.722 0.000 1.156 94 N HN 0.173 nan 8.380 nan 0.000 0.489 95 P HA -0.255 nan 4.420 nan 0.000 0.212 95 P C 1.121 178.404 177.300 -0.028 0.000 1.128 95 P CA 2.683 65.776 63.100 -0.012 0.000 0.961 95 P CB -0.279 31.467 31.700 0.076 0.000 0.782 96 T N -3.528 111.005 114.554 -0.035 0.000 3.052 96 T HA -0.151 4.200 4.350 0.002 0.000 0.270 96 T C 1.358 176.032 174.700 -0.042 0.000 1.147 96 T CA 1.362 63.445 62.100 -0.028 0.000 1.089 96 T CB -0.764 68.091 68.868 -0.022 0.000 0.875 96 T HN 0.289 nan 8.240 nan 0.000 0.541 97 E N 0.711 120.871 120.200 -0.067 0.000 2.490 97 E HA 0.108 4.459 4.350 0.002 0.000 0.209 97 E C 0.767 177.325 176.600 -0.070 0.000 0.971 97 E CA 0.029 56.393 56.400 -0.061 0.000 0.988 97 E CB 0.762 30.424 29.700 -0.064 0.000 1.029 97 E HN 0.626 nan 8.360 nan 0.000 0.496 98 T N -0.245 114.253 114.554 -0.092 0.000 2.910 98 T HA 0.230 4.581 4.350 0.002 0.000 0.293 98 T C 0.099 174.712 174.700 -0.145 0.000 1.015 98 T CA -0.286 61.721 62.100 -0.156 0.000 1.094 98 T CB 1.584 70.300 68.868 -0.253 0.000 0.968 98 T HN -0.264 nan 8.240 nan 0.000 0.521 99 T N 4.642 119.093 114.554 -0.172 0.000 2.786 99 T HA 0.500 4.851 4.350 0.002 0.000 0.283 99 T C -0.076 174.536 174.700 -0.147 0.000 0.992 99 T CA -0.493 61.534 62.100 -0.121 0.000 0.954 99 T CB 0.348 69.170 68.868 -0.078 0.000 0.934 99 T HN 0.614 nan 8.240 nan 0.000 0.440 100 I N 2.591 123.102 120.570 -0.098 0.000 2.385 100 I HA 0.581 4.752 4.170 0.002 0.000 0.294 100 I C 0.891 177.009 176.117 0.002 0.000 0.988 100 I CA -0.453 60.812 61.300 -0.059 0.000 1.265 100 I CB 1.456 39.473 38.000 0.028 0.000 1.388 100 I HN 0.663 nan 8.210 nan 0.000 0.480 101 G N 6.594 115.431 108.800 0.062 0.000 2.453 101 G HA2 0.834 4.795 3.960 0.002 0.000 0.323 101 G HA3 0.834 4.795 3.960 0.002 0.000 0.323 101 G C -1.000 174.046 174.900 0.243 0.000 1.198 101 G CA -0.469 44.736 45.100 0.173 0.000 0.959 101 G HN 0.483 nan 8.290 nan 0.000 0.482 102 I N 0.223 120.931 120.570 0.230 0.000 2.722 102 I HA 0.567 4.738 4.170 0.002 0.000 0.295 102 I C -1.089 175.180 176.117 0.254 0.000 1.161 102 I CA -1.170 60.269 61.300 0.232 0.000 1.032 102 I CB 2.493 40.557 38.000 0.106 0.000 1.244 102 I HN 0.395 nan 8.210 nan 0.000 0.421 103 V N 4.107 124.144 119.914 0.204 0.000 2.851 103 V HA 0.626 4.747 4.120 0.002 0.000 0.307 103 V C -0.827 175.294 176.094 0.045 0.000 1.129 103 V CA -0.126 62.256 62.300 0.137 0.000 0.932 103 V CB 2.612 34.507 31.823 0.119 0.000 1.024 103 V HN 0.862 nan 8.190 nan 0.000 0.426 104 T N 3.205 117.771 114.554 0.020 0.000 2.770 104 T HA 0.721 5.071 4.350 0.002 0.000 0.283 104 T C -0.365 174.328 174.700 -0.012 0.000 0.988 104 T CA -0.522 61.593 62.100 0.024 0.000 0.957 104 T CB 0.650 69.550 68.868 0.053 0.000 0.930 104 T HN 0.792 nan 8.240 nan 0.000 0.443 105 C N 2.217 121.489 119.300 -0.046 0.000 2.562 105 C HA 1.056 5.517 4.460 0.002 0.000 0.332 105 C C 1.344 176.351 174.990 0.029 0.000 1.201 105 C CA 0.320 59.302 59.018 -0.060 0.000 1.803 105 C CB 0.682 28.271 27.740 -0.250 0.000 2.328 105 C HN 1.568 nan 8.230 nan 0.000 0.500 106 G N 0.744 109.579 108.800 0.058 0.000 2.587 106 G HA2 0.352 4.312 3.960 0.002 0.000 0.212 106 G HA3 0.352 4.312 3.960 0.002 0.000 0.212 106 G C -0.104 174.849 174.900 0.089 0.000 1.327 106 G CA -0.216 44.931 45.100 0.079 0.000 0.898 106 G HN 1.473 nan 8.290 nan 0.000 0.551 107 G N -0.560 108.294 108.800 0.090 0.000 2.537 107 G HA2 0.702 4.663 3.960 0.002 0.000 0.273 107 G HA3 0.702 4.663 3.960 0.002 0.000 0.273 107 G C 0.708 175.671 174.900 0.106 0.000 1.189 107 G CA 0.010 45.171 45.100 0.103 0.000 0.881 107 G HN 1.643 nan 8.290 nan 0.000 0.535 108 I N -1.601 119.041 120.570 0.120 0.000 2.764 108 I HA 0.706 4.877 4.170 0.002 0.000 0.294 108 I C 0.292 176.482 176.117 0.121 0.000 1.045 108 I CA -0.970 60.406 61.300 0.126 0.000 1.340 108 I CB 1.139 39.215 38.000 0.126 0.000 1.436 108 I HN 0.649 nan 8.210 nan 0.000 0.567 109 C N 2.179 121.563 119.300 0.139 0.000 3.311 109 C HA 0.685 5.146 4.460 0.002 0.000 0.325 109 C C -2.975 172.127 174.990 0.187 0.000 1.352 109 C CA -1.710 57.382 59.018 0.124 0.000 1.308 109 C CB 1.233 29.009 27.740 0.059 0.000 1.619 109 C HN 0.686 nan 8.230 nan 0.000 0.469 110 P HA 0.409 nan 4.420 nan 0.000 0.265 110 P C 0.967 178.467 177.300 0.334 0.000 1.193 110 P CA 2.434 65.656 63.100 0.203 0.000 0.765 110 P CB 0.431 32.221 31.700 0.149 0.000 0.823 111 G N 1.704 110.667 108.800 0.272 0.000 2.195 111 G HA2 -0.258 3.703 3.960 0.002 0.000 0.224 111 G HA3 -0.258 3.703 3.960 0.002 0.000 0.224 111 G C 0.847 175.784 174.900 0.063 0.000 0.990 111 G CA 0.087 45.328 45.100 0.236 0.000 0.639 111 G HN 0.461 nan 8.290 nan 0.000 0.514 112 L N 0.431 121.764 121.223 0.183 0.000 2.017 112 L HA -0.074 4.267 4.340 0.002 0.000 0.208 112 L C 2.721 179.582 176.870 -0.016 0.000 1.073 112 L CA 1.808 56.702 54.840 0.091 0.000 0.745 112 L CB -0.476 41.680 42.059 0.162 0.000 0.894 112 L HN 0.241 nan 8.230 nan 0.000 0.432 113 N N 0.097 118.816 118.700 0.031 0.000 2.223 113 N HA -0.170 4.571 4.740 0.002 0.000 0.185 113 N C 1.369 176.863 175.510 -0.026 0.000 1.016 113 N CA 1.446 54.505 53.050 0.015 0.000 0.863 113 N CB -0.317 38.220 38.487 0.083 0.000 0.983 113 N HN 0.388 nan 8.380 nan 0.000 0.429 114 D N 0.111 120.494 120.400 -0.027 0.000 2.117 114 D HA -0.062 4.579 4.640 0.002 0.000 0.198 114 D C 2.055 178.239 176.300 -0.194 0.000 0.982 114 D CA 0.479 54.434 54.000 -0.075 0.000 0.828 114 D CB -0.079 40.703 40.800 -0.030 0.000 0.967 114 D HN -0.021 nan 8.370 nan 0.000 0.464 115 V N 0.708 120.455 119.914 -0.278 0.000 2.358 115 V HA -0.197 3.924 4.120 0.002 0.000 0.246 115 V C 2.287 178.220 176.094 -0.269 0.000 1.047 115 V CA 1.165 63.252 62.300 -0.354 0.000 1.035 115 V CB -0.373 31.151 31.823 -0.497 0.000 0.658 115 V HN 0.240 nan 8.190 nan 0.000 0.452 116 I N -0.332 120.123 120.570 -0.192 0.000 2.226 116 I HA -0.260 3.911 4.170 0.002 0.000 0.245 116 I C 2.736 178.748 176.117 -0.176 0.000 1.100 116 I CA 1.790 62.995 61.300 -0.157 0.000 1.374 116 I CB -0.409 37.528 38.000 -0.105 0.000 1.057 116 I HN 0.219 nan 8.210 nan 0.000 0.413 117 R N 0.631 121.027 120.500 -0.174 0.000 2.066 117 R HA -0.143 4.198 4.340 0.002 0.000 0.232 117 R C 2.441 178.611 176.300 -0.217 0.000 1.131 117 R CA 1.923 57.908 56.100 -0.193 0.000 0.955 117 R CB -0.103 30.067 30.300 -0.217 0.000 0.851 117 R HN 0.186 nan 8.270 nan 0.000 0.432 118 S N 0.576 116.132 115.700 -0.240 0.000 2.383 118 S HA -0.077 4.394 4.470 0.002 0.000 0.227 118 S C 1.879 176.312 174.600 -0.278 0.000 1.026 118 S CA 1.164 59.213 58.200 -0.251 0.000 0.981 118 S CB -0.145 62.897 63.200 -0.264 0.000 0.818 118 S HN 0.287 nan 8.310 nan 0.000 0.472 119 I N 1.344 121.716 120.570 -0.329 0.000 2.179 119 I HA -0.203 3.968 4.170 0.002 0.000 0.242 119 I C 2.534 178.501 176.117 -0.250 0.000 1.088 119 I CA 1.210 62.267 61.300 -0.406 0.000 1.357 119 I CB -0.825 36.860 38.000 -0.525 0.000 1.051 119 I HN 0.274 nan 8.210 nan 0.000 0.409 120 T N 1.488 115.926 114.554 -0.194 0.000 2.652 120 T HA -0.166 4.185 4.350 0.002 0.000 0.267 120 T C 1.923 176.555 174.700 -0.113 0.000 1.039 120 T CA 1.422 63.442 62.100 -0.133 0.000 1.153 120 T CB -0.435 68.353 68.868 -0.132 0.000 0.863 120 T HN 0.239 nan 8.240 nan 0.000 0.428 121 L N 0.673 121.816 121.223 -0.132 0.000 2.141 121 L HA -0.087 4.254 4.340 0.002 0.000 0.209 121 L C 2.889 179.703 176.870 -0.093 0.000 1.094 121 L CA 1.103 55.878 54.840 -0.109 0.000 0.763 121 L CB -1.138 40.844 42.059 -0.128 0.000 0.908 121 L HN 0.308 nan 8.230 nan 0.000 0.437 122 T N -0.202 114.280 114.554 -0.121 0.000 2.777 122 T HA -0.100 4.251 4.350 0.002 0.000 0.266 122 T C 1.900 176.610 174.700 0.016 0.000 1.040 122 T CA 1.317 63.360 62.100 -0.096 0.000 1.141 122 T CB -0.473 68.284 68.868 -0.185 0.000 0.868 122 T HN 0.546 nan 8.240 nan 0.000 0.444 123 G N 1.342 110.142 108.800 -0.000 0.000 2.421 123 G HA2 -0.117 3.844 3.960 0.002 0.000 0.216 123 G HA3 -0.117 3.844 3.960 0.002 0.000 0.216 123 G C 1.518 176.462 174.900 0.074 0.000 1.171 123 G CA 0.550 45.690 45.100 0.068 0.000 0.775 123 G HN 0.483 nan 8.290 nan 0.000 0.543 124 I N 0.823 121.402 120.570 0.014 0.000 2.193 124 I HA -0.109 4.062 4.170 0.002 0.000 0.240 124 I C 2.503 178.621 176.117 0.001 0.000 1.084 124 I CA 0.919 62.223 61.300 0.007 0.000 1.365 124 I CB -0.280 37.714 38.000 -0.010 0.000 1.064 124 I HN 0.047 nan 8.210 nan 0.000 0.410 125 N N 0.645 119.334 118.700 -0.019 0.000 2.171 125 N HA -0.087 4.654 4.740 0.002 0.000 0.184 125 N C 1.818 177.296 175.510 -0.053 0.000 1.021 125 N CA 1.164 54.193 53.050 -0.034 0.000 0.854 125 N CB -0.330 38.129 38.487 -0.046 0.000 0.994 125 N HN 0.169 nan 8.380 nan 0.000 0.426 126 V N -0.607 119.263 119.914 -0.074 0.000 2.878 126 V HA -0.019 4.102 4.120 0.002 0.000 0.250 126 V C 0.858 176.734 176.094 -0.363 0.000 1.075 126 V CA 0.997 63.177 62.300 -0.199 0.000 1.096 126 V CB -0.324 31.358 31.823 -0.236 0.000 0.724 126 V HN 0.206 nan 8.190 nan 0.000 0.467 127 Y N -0.423 119.879 120.300 0.004 0.000 2.481 127 Y HA 0.337 4.888 4.550 0.001 0.000 0.247 127 Y C 1.080 176.973 175.900 -0.010 0.000 1.151 127 Y CA -0.849 57.256 58.100 0.009 0.000 1.238 127 Y CB 0.111 38.577 38.460 0.011 0.000 1.179 127 Y HN 0.236 nan 8.280 nan 0.000 0.524 128 N N 0.178 118.923 118.700 0.076 0.000 2.716 128 N HA -0.185 4.556 4.740 0.002 0.000 0.250 128 N C -0.130 175.404 175.510 0.042 0.000 1.033 128 N CA 0.556 53.628 53.050 0.037 0.000 0.727 128 N CB -1.408 37.089 38.487 0.016 0.000 0.950 128 N HN 0.079 nan 8.380 nan 0.000 0.541 129 V N 0.763 120.711 119.914 0.057 0.000 3.032 129 V HA -0.120 4.001 4.120 0.002 0.000 0.307 129 V C 1.944 178.034 176.094 -0.006 0.000 1.097 129 V CA 0.832 63.145 62.300 0.021 0.000 1.191 129 V CB 1.069 32.901 31.823 0.016 0.000 0.964 129 V HN 0.370 nan 8.190 nan 0.000 0.494 130 K N 4.184 124.568 120.400 -0.026 0.000 2.148 130 K HA -0.013 4.308 4.320 0.002 0.000 0.204 130 K C 0.704 177.286 176.600 -0.029 0.000 1.050 130 K CA 1.183 57.452 56.287 -0.029 0.000 0.942 130 K CB 0.159 32.637 32.500 -0.036 0.000 0.724 130 K HN 0.771 nan 8.250 nan 0.000 0.446 131 R N -1.714 118.765 120.500 -0.036 0.000 2.824 131 R HA 0.208 4.549 4.340 0.002 0.000 0.267 131 R C -2.090 174.182 176.300 -0.046 0.000 1.035 131 R CA -0.926 55.152 56.100 -0.036 0.000 0.887 131 R CB 0.988 31.264 30.300 -0.040 0.000 1.262 131 R HN -0.130 nan 8.270 nan 0.000 0.487 132 V N 3.649 123.534 119.914 -0.048 0.000 2.487 132 V HA 0.528 4.649 4.120 0.002 0.000 0.298 132 V C -0.072 175.958 176.094 -0.106 0.000 1.028 132 V CA -0.662 61.601 62.300 -0.061 0.000 0.860 132 V CB 1.684 33.476 31.823 -0.052 0.000 0.991 132 V HN 0.570 nan 8.190 nan 0.000 0.427 133 I N 3.466 123.941 120.570 -0.158 0.000 2.441 133 I HA 0.670 4.841 4.170 0.002 0.000 0.295 133 I C 0.613 176.481 176.117 -0.415 0.000 0.994 133 I CA -0.463 60.645 61.300 -0.321 0.000 1.144 133 I CB 2.105 39.835 38.000 -0.450 0.000 1.314 133 I HN 0.719 nan 8.210 nan 0.000 0.445 134 G N 5.550 114.087 108.800 -0.439 0.000 2.502 134 G HA2 0.615 4.576 3.960 0.002 0.000 0.311 134 G HA3 0.615 4.576 3.960 0.002 0.000 0.311 134 G C -1.057 173.597 174.900 -0.411 0.000 1.270 134 G CA -0.275 44.626 45.100 -0.332 0.000 0.948 134 G HN 0.272 nan 8.290 nan 0.000 0.487 135 F N 2.240 122.183 119.950 -0.011 0.000 2.396 135 F HA 0.455 4.983 4.527 0.001 0.000 0.343 135 F C 1.014 176.808 175.800 -0.011 0.000 1.104 135 F CA -0.806 57.198 58.000 0.006 0.000 1.161 135 F CB 1.187 40.205 39.000 0.030 0.000 1.146 135 F HN 0.095 nan 8.300 nan 0.000 0.522 136 R N 2.614 123.224 120.500 0.183 0.000 2.441 136 R HA 0.230 4.570 4.340 0.002 0.000 0.284 136 R C -0.509 175.913 176.300 0.204 0.000 1.070 136 R CA -0.880 55.212 56.100 -0.013 0.000 1.047 136 R CB -0.271 30.019 30.300 -0.017 0.000 1.016 136 R HN 0.650 nan 8.270 nan 0.000 0.477 137 F N 0.480 120.551 119.950 0.202 0.000 2.866 137 F HA -0.250 4.277 4.527 0.002 0.000 0.254 137 F C 1.381 177.291 175.800 0.184 0.000 1.009 137 F CA 1.419 59.505 58.000 0.144 0.000 0.907 137 F CB -2.139 36.879 39.000 0.030 0.000 0.859 137 F HN 1.011 nan 8.300 nan 0.000 0.842 138 G N -0.718 108.205 108.800 0.206 0.000 2.692 138 G HA2 -0.355 3.606 3.960 0.002 0.000 0.248 138 G HA3 -0.355 3.606 3.960 0.002 0.000 0.248 138 G C 0.392 175.375 174.900 0.140 0.000 1.340 138 G CA 0.101 45.246 45.100 0.077 0.000 0.896 138 G HN 0.386 nan 8.290 nan 0.000 0.570 139 Y N -0.819 119.594 120.300 0.189 0.000 2.365 139 Y HA -0.045 4.506 4.550 0.001 0.000 0.287 139 Y C 2.552 178.545 175.900 0.154 0.000 1.162 139 Y CA 2.064 60.235 58.100 0.119 0.000 1.260 139 Y CB -0.518 37.988 38.460 0.076 0.000 0.976 139 Y HN 0.617 nan 8.280 nan 0.000 0.548 140 W N 0.746 122.169 121.300 0.206 0.000 2.342 140 W HA -0.131 4.530 4.660 0.001 0.000 0.297 140 W C 2.348 178.963 176.519 0.160 0.000 1.213 140 W CA 1.870 59.313 57.345 0.162 0.000 1.251 140 W CB -0.639 28.917 29.460 0.160 0.000 1.136 140 W HN 0.015 nan 8.180 nan 0.000 0.526 141 G N 0.264 109.306 108.800 0.403 0.000 2.625 141 G HA2 -0.151 3.809 3.960 0.002 0.000 0.214 141 G HA3 -0.151 3.809 3.960 0.002 0.000 0.214 141 G C 0.997 175.900 174.900 0.006 0.000 1.132 141 G CA 0.807 46.037 45.100 0.217 0.000 0.782 141 G HN 0.314 nan 8.290 nan 0.000 0.538 142 L N 1.146 122.308 121.223 -0.101 0.000 2.693 142 L HA 0.252 4.593 4.340 0.002 0.000 0.235 142 L C 1.518 178.258 176.870 -0.216 0.000 1.127 142 L CA 0.016 54.699 54.840 -0.263 0.000 0.914 142 L CB 0.535 42.416 42.059 -0.296 0.000 1.193 142 L HN 0.194 nan 8.230 nan 0.000 0.502 143 S N -1.474 114.070 115.700 -0.260 0.000 2.645 143 S HA 0.179 4.650 4.470 0.002 0.000 0.266 143 S C 1.228 175.675 174.600 -0.256 0.000 1.258 143 S CA -0.516 57.531 58.200 -0.256 0.000 0.990 143 S CB 1.473 64.476 63.200 -0.328 0.000 0.967 143 S HN 0.075 nan 8.310 nan 0.000 0.556 144 K N 1.349 121.642 120.400 -0.179 0.000 2.044 144 K HA -0.136 4.185 4.320 0.002 0.000 0.210 144 K C 2.083 178.587 176.600 -0.161 0.000 1.049 144 K CA 2.112 58.319 56.287 -0.133 0.000 0.927 144 K CB -0.523 31.926 32.500 -0.085 0.000 0.713 144 K HN 0.744 nan 8.250 nan 0.000 0.443 145 K N -1.024 119.252 120.400 -0.208 0.000 2.001 145 K HA -0.061 4.260 4.320 0.002 0.000 0.208 145 K C 2.093 178.471 176.600 -0.371 0.000 1.048 145 K CA 1.569 57.736 56.287 -0.199 0.000 0.932 145 K CB -0.615 31.815 32.500 -0.117 0.000 0.715 145 K HN 0.295 nan 8.250 nan 0.000 0.437 146 G N 0.657 108.954 108.800 -0.838 0.000 2.418 146 G HA2 -0.302 3.659 3.960 0.002 0.000 0.217 146 G HA3 -0.302 3.659 3.960 0.002 0.000 0.217 146 G C 1.507 176.155 174.900 -0.419 0.000 1.158 146 G CA 1.251 45.594 45.100 -1.261 0.000 0.771 146 G HN 0.515 nan 8.290 nan 0.000 0.545 147 S N 0.612 116.169 115.700 -0.238 0.000 2.413 147 S HA -0.361 4.110 4.470 0.002 0.000 0.237 147 S C 2.187 176.806 174.600 0.032 0.000 1.044 147 S CA 1.953 60.147 58.200 -0.010 0.000 1.024 147 S CB -0.636 62.554 63.200 -0.017 0.000 0.829 147 S HN 0.629 nan 8.310 nan 0.000 0.475 148 Q N 1.723 121.510 119.800 -0.023 0.000 2.248 148 Q HA -0.179 4.161 4.340 0.002 0.000 0.208 148 Q C 1.697 177.735 176.000 0.063 0.000 0.984 148 Q CA 1.888 57.703 55.803 0.021 0.000 0.875 148 Q CB -0.644 28.104 28.738 0.016 0.000 0.910 148 Q HN 0.885 nan 8.270 nan 0.000 0.433 149 T N -2.765 111.849 114.554 0.100 0.000 3.086 149 T HA 0.504 4.855 4.350 0.002 0.000 0.250 149 T C 0.510 175.268 174.700 0.097 0.000 1.074 149 T CA 0.096 62.287 62.100 0.152 0.000 0.988 149 T CB 0.303 69.362 68.868 0.319 0.000 0.988 149 T HN 0.382 nan 8.240 nan 0.000 0.530 150 A N 2.376 125.237 122.820 0.068 0.000 2.540 150 A HA 0.538 4.859 4.320 0.002 0.000 0.239 150 A C 0.514 178.042 177.584 -0.095 0.000 1.061 150 A CA -0.555 51.453 52.037 -0.047 0.000 0.758 150 A CB -0.486 18.458 19.000 -0.093 0.000 0.991 150 A HN 0.854 nan 8.150 nan 0.000 0.502 151 I N -1.151 119.329 120.570 -0.151 0.000 2.863 151 I HA 0.740 4.911 4.170 0.002 0.000 0.311 151 I C -0.192 175.842 176.117 -0.138 0.000 1.026 151 I CA -0.935 60.299 61.300 -0.110 0.000 1.077 151 I CB 1.933 39.881 38.000 -0.087 0.000 1.262 151 I HN 0.609 nan 8.210 nan 0.000 0.461 152 E N 3.476 123.633 120.200 -0.071 0.000 2.115 152 E HA 0.481 4.832 4.350 0.002 0.000 0.282 152 E C -1.372 175.222 176.600 -0.010 0.000 0.987 152 E CA -0.560 55.812 56.400 -0.048 0.000 0.797 152 E CB 1.242 30.939 29.700 -0.006 0.000 1.086 152 E HN 0.542 nan 8.360 nan 0.000 0.397 153 L N 5.677 126.862 121.223 -0.064 0.000 2.276 153 L HA 0.421 4.762 4.340 0.002 0.000 0.286 153 L C -0.232 176.612 176.870 -0.044 0.000 1.061 153 L CA -0.535 54.241 54.840 -0.107 0.000 0.807 153 L CB 0.430 42.411 42.059 -0.131 0.000 1.177 153 L HN 0.695 nan 8.230 nan 0.000 0.429 154 H N -0.017 119.012 119.070 -0.068 0.000 2.946 154 H HA 0.497 5.053 4.556 0.001 0.000 0.365 154 H C 0.507 175.801 175.328 -0.057 0.000 1.197 154 H CA -1.108 54.905 56.048 -0.059 0.000 1.131 154 H CB 0.975 30.708 29.762 -0.050 0.000 1.849 154 H HN 0.254 nan 8.280 nan 0.000 0.555 155 R N 0.493 121.025 120.500 0.054 0.000 2.190 155 R HA -0.216 4.125 4.340 0.002 0.000 0.255 155 R C 2.015 178.287 176.300 -0.046 0.000 1.143 155 R CA 2.379 58.478 56.100 -0.001 0.000 0.965 155 R CB -0.919 29.407 30.300 0.043 0.000 0.889 155 R HN 0.939 nan 8.270 nan 0.000 0.448 156 G N -0.256 108.595 108.800 0.085 0.000 2.471 156 G HA2 -0.249 3.712 3.960 0.002 0.000 0.219 156 G HA3 -0.249 3.712 3.960 0.002 0.000 0.219 156 G C 1.483 176.255 174.900 -0.214 0.000 1.125 156 G CA 0.413 45.529 45.100 0.026 0.000 0.775 156 G HN 0.193 nan 8.290 nan 0.000 0.548 157 R N 0.453 120.551 120.500 -0.670 0.000 2.200 157 R HA 0.063 4.404 4.340 0.002 0.000 0.208 157 R C 2.114 178.257 176.300 -0.261 0.000 1.033 157 R CA 1.284 57.095 56.100 -0.482 0.000 1.000 157 R CB -0.141 29.762 30.300 -0.662 0.000 0.906 157 R HN 0.355 nan 8.270 nan 0.000 0.462 158 V N -3.443 116.331 119.914 -0.234 0.000 3.528 158 V HA 0.216 4.337 4.120 0.002 0.000 0.294 158 V C 1.570 177.593 176.094 -0.118 0.000 1.404 158 V CA 0.655 62.862 62.300 -0.155 0.000 1.065 158 V CB 0.060 31.783 31.823 -0.167 0.000 0.904 158 V HN 0.193 nan 8.190 nan 0.000 0.435 159 T N 1.620 116.115 114.554 -0.098 0.000 2.720 159 T HA -0.162 4.189 4.350 0.002 0.000 0.268 159 T C 1.318 176.012 174.700 -0.011 0.000 1.037 159 T CA 2.439 64.498 62.100 -0.068 0.000 1.144 159 T CB -0.363 68.486 68.868 -0.032 0.000 0.864 159 T HN 0.623 nan 8.240 nan 0.000 0.444 160 N N 0.562 119.273 118.700 0.018 0.000 2.291 160 N HA 0.233 4.974 4.740 0.002 0.000 0.244 160 N C 1.397 176.934 175.510 0.046 0.000 1.216 160 N CA 0.030 53.055 53.050 -0.042 0.000 0.879 160 N CB 0.403 38.892 38.487 0.005 0.000 1.167 160 N HN 0.649 nan 8.380 nan 0.000 0.515 161 I N -1.087 119.576 120.570 0.155 0.000 2.546 161 I HA -0.107 4.064 4.170 0.002 0.000 0.255 161 I C 1.797 178.060 176.117 0.243 0.000 1.163 161 I CA 0.969 62.401 61.300 0.220 0.000 1.457 161 I CB -0.669 37.377 38.000 0.076 0.000 1.092 161 I HN 0.068 nan 8.210 nan 0.000 0.434 162 H N -0.329 118.698 119.070 -0.071 0.000 2.568 162 H HA -0.033 4.524 4.556 0.002 0.000 0.281 162 H C 1.228 176.591 175.328 0.058 0.000 1.028 162 H CA 1.157 57.187 56.048 -0.029 0.000 1.199 162 H CB -0.981 28.741 29.762 -0.068 0.000 1.352 162 H HN 0.572 nan 8.280 nan 0.000 0.605 163 H N -0.869 118.007 119.070 -0.322 0.000 2.539 163 H HA 0.135 4.692 4.556 0.001 0.000 0.269 163 H C -0.545 174.418 175.328 -0.609 0.000 0.980 163 H CA -0.459 55.263 56.048 -0.545 0.000 1.152 163 H CB 0.365 29.693 29.762 -0.722 0.000 1.407 163 H HN 0.350 nan 8.280 nan 0.000 0.564 164 Y N -0.257 120.081 120.300 0.063 0.000 2.562 164 Y HA 0.462 5.013 4.550 0.001 0.000 0.343 164 Y C 0.855 176.785 175.900 0.051 0.000 1.025 164 Y CA -1.231 56.897 58.100 0.047 0.000 1.082 164 Y CB 1.333 39.813 38.460 0.033 0.000 1.264 164 Y HN -0.012 nan 8.280 nan 0.000 0.478 165 G N -0.118 108.810 108.800 0.214 0.000 2.580 165 G HA2 0.480 4.441 3.960 0.002 0.000 0.278 165 G HA3 0.480 4.441 3.960 0.002 0.000 0.278 165 G C 0.314 175.301 174.900 0.145 0.000 1.212 165 G CA 0.121 45.312 45.100 0.152 0.000 0.939 165 G HN 1.195 nan 8.290 nan 0.000 0.513 166 G N -1.463 107.412 108.800 0.125 0.000 2.593 166 G HA2 0.227 4.188 3.960 0.002 0.000 0.237 166 G HA3 0.227 4.188 3.960 0.002 0.000 0.237 166 G C 0.151 175.108 174.900 0.095 0.000 1.312 166 G CA 0.667 45.830 45.100 0.106 0.000 0.896 166 G HN 1.891 nan 8.290 nan 0.000 0.574 167 T N -0.814 113.777 114.554 0.063 0.000 2.921 167 T HA 0.576 4.927 4.350 0.002 0.000 0.297 167 T C 1.622 176.309 174.700 -0.021 0.000 1.013 167 T CA 0.279 62.397 62.100 0.029 0.000 0.990 167 T CB 0.954 69.841 68.868 0.031 0.000 1.023 167 T HN 1.629 nan 8.240 nan 0.000 0.447 168 I N 2.678 123.221 120.570 -0.046 0.000 3.001 168 I HA 0.139 4.310 4.170 0.002 0.000 0.268 168 I C 1.086 177.119 176.117 -0.141 0.000 1.267 168 I CA 0.733 61.979 61.300 -0.090 0.000 1.472 168 I CB -0.199 37.744 38.000 -0.095 0.000 1.089 168 I HN 0.406 nan 8.210 nan 0.000 0.468 169 L N 1.552 122.690 121.223 -0.141 0.000 2.307 169 L HA 0.429 4.770 4.340 0.002 0.000 0.211 169 L C 1.256 177.901 176.870 -0.374 0.000 1.099 169 L CA 1.020 55.737 54.840 -0.205 0.000 0.816 169 L CB -1.243 40.747 42.059 -0.115 0.000 0.952 169 L HN 0.623 nan 8.230 nan 0.000 0.455 170 G N -1.030 107.620 108.800 -0.249 0.000 2.746 170 G HA2 0.002 3.963 3.960 0.002 0.000 0.685 170 G HA3 0.002 3.963 3.960 0.002 0.000 0.685 170 G C -0.435 174.461 174.900 -0.007 0.000 1.350 170 G CA -0.152 44.818 45.100 -0.217 0.000 0.837 170 G HN 0.403 nan 8.290 nan 0.000 0.564 171 S N -1.194 114.634 115.700 0.214 0.000 2.720 171 S HA 1.019 5.490 4.470 0.002 0.000 0.287 171 S C -0.138 174.601 174.600 0.232 0.000 1.168 171 S CA 1.135 59.444 58.200 0.182 0.000 0.832 171 S CB 1.595 64.867 63.200 0.119 0.000 1.166 171 S HN 2.723 nan 8.310 nan 0.000 0.493 172 S N 0.695 116.489 115.700 0.156 0.000 2.597 172 S HA 0.591 5.062 4.470 0.002 0.000 0.274 172 S C -1.716 172.954 174.600 0.116 0.000 1.132 172 S CA -1.059 57.214 58.200 0.123 0.000 0.835 172 S CB 0.945 64.225 63.200 0.133 0.000 1.092 172 S HN 0.857 nan 8.310 nan 0.000 0.457 173 R N 0.397 120.960 120.500 0.105 0.000 2.598 173 R HA 0.830 5.171 4.340 0.002 0.000 0.279 173 R C 0.333 176.719 176.300 0.143 0.000 0.984 173 R CA -0.116 56.054 56.100 0.117 0.000 0.999 173 R CB 1.236 31.595 30.300 0.097 0.000 1.114 173 R HN 1.713 nan 8.270 nan 0.000 0.493 174 G N 2.218 111.115 108.800 0.162 0.000 2.788 174 G HA2 -0.126 3.835 3.960 0.002 0.000 0.686 174 G HA3 -0.126 3.835 3.960 0.002 0.000 0.686 174 G C -2.740 172.293 174.900 0.222 0.000 1.147 174 G CA -1.105 44.092 45.100 0.162 0.000 0.755 174 G HN 0.462 nan 8.290 nan 0.000 0.634 175 P HA 0.554 nan 4.420 nan 0.000 0.282 175 P C -0.706 176.630 177.300 0.060 0.000 1.287 175 P CA -0.253 62.892 63.100 0.074 0.000 0.792 175 P CB 1.161 32.833 31.700 -0.047 0.000 1.163 176 Q N -0.803 118.977 119.800 -0.034 0.000 2.528 176 Q HA 0.256 4.596 4.340 0.002 0.000 0.289 176 Q C -0.968 174.989 176.000 -0.073 0.000 1.091 176 Q CA -0.673 55.124 55.803 -0.010 0.000 0.797 176 Q CB 0.927 29.677 28.738 0.020 0.000 1.466 176 Q HN 0.456 nan 8.270 nan 0.000 0.436 177 D N 1.488 121.856 120.400 -0.053 0.000 2.451 177 D HA 0.022 4.663 4.640 0.002 0.000 0.254 177 D C -1.650 174.594 176.300 -0.093 0.000 1.204 177 D CA -0.949 53.012 54.000 -0.064 0.000 0.896 177 D CB 0.860 41.632 40.800 -0.046 0.000 1.136 177 D HN 0.058 nan 8.370 nan 0.000 0.499 178 P HA -0.190 nan 4.420 nan 0.000 0.216 178 P C 1.070 178.313 177.300 -0.095 0.000 1.150 178 P CA 1.391 64.419 63.100 -0.120 0.000 0.843 178 P CB 0.164 31.800 31.700 -0.107 0.000 0.787 179 K N -0.060 120.295 120.400 -0.074 0.000 2.097 179 K HA -0.166 4.155 4.320 0.002 0.000 0.206 179 K C 2.028 178.589 176.600 -0.066 0.000 1.049 179 K CA 1.374 57.625 56.287 -0.061 0.000 0.933 179 K CB -0.198 32.274 32.500 -0.047 0.000 0.717 179 K HN 0.087 nan 8.250 nan 0.000 0.442 180 E N -0.084 120.072 120.200 -0.073 0.000 2.047 180 E HA -0.158 4.193 4.350 0.002 0.000 0.191 180 E C 2.072 178.611 176.600 -0.103 0.000 0.987 180 E CA 1.386 57.738 56.400 -0.081 0.000 0.799 180 E CB -0.012 29.638 29.700 -0.083 0.000 0.752 180 E HN 0.350 nan 8.360 nan 0.000 0.449 181 M N 0.321 119.849 119.600 -0.121 0.000 2.108 181 M HA -0.164 4.317 4.480 0.002 0.000 0.261 181 M C 2.384 178.597 176.300 -0.144 0.000 1.066 181 M CA 1.196 56.405 55.300 -0.152 0.000 1.107 181 M CB -0.233 32.269 32.600 -0.164 0.000 1.356 181 M HN 0.028 nan 8.290 nan 0.000 0.406 182 V N 0.079 119.927 119.914 -0.109 0.000 2.667 182 V HA -0.207 3.914 4.120 0.002 0.000 0.252 182 V C 1.624 177.678 176.094 -0.066 0.000 1.065 182 V CA 1.493 63.743 62.300 -0.084 0.000 1.083 182 V CB -0.736 31.049 31.823 -0.064 0.000 0.692 182 V HN 0.353 nan 8.190 nan 0.000 0.468 183 D N 0.451 120.812 120.400 -0.066 0.000 2.097 183 D HA -0.165 4.476 4.640 0.002 0.000 0.195 183 D C 2.460 178.733 176.300 -0.046 0.000 0.989 183 D CA 2.110 56.080 54.000 -0.049 0.000 0.827 183 D CB -0.330 40.441 40.800 -0.050 0.000 0.966 183 D HN 0.568 nan 8.370 nan 0.000 0.456 184 T N -0.983 113.528 114.554 -0.070 0.000 2.857 184 T HA -0.053 4.298 4.350 0.002 0.000 0.266 184 T C 2.287 176.972 174.700 -0.025 0.000 1.048 184 T CA 0.573 62.642 62.100 -0.051 0.000 1.139 184 T CB -0.420 68.395 68.868 -0.088 0.000 0.874 184 T HN 0.098 nan 8.240 nan 0.000 0.455 185 L N 0.425 121.607 121.223 -0.069 0.000 2.083 185 L HA -0.049 4.292 4.340 0.002 0.000 0.209 185 L C 3.044 179.918 176.870 0.007 0.000 1.083 185 L CA 1.823 56.647 54.840 -0.026 0.000 0.752 185 L CB -0.520 41.501 42.059 -0.062 0.000 0.899 185 L HN 0.414 nan 8.230 nan 0.000 0.433 186 E N -0.186 120.010 120.200 -0.006 0.000 2.046 186 E HA -0.230 4.121 4.350 0.002 0.000 0.190 186 E C 2.245 178.851 176.600 0.011 0.000 0.982 186 E CA 0.713 57.115 56.400 0.004 0.000 0.800 186 E CB -0.116 29.583 29.700 -0.002 0.000 0.756 186 E HN 0.317 nan 8.360 nan 0.000 0.449 187 R N 0.778 121.284 120.500 0.009 0.000 2.170 187 R HA -0.117 4.224 4.340 0.002 0.000 0.242 187 R C 1.838 178.155 176.300 0.027 0.000 1.145 187 R CA 0.972 57.080 56.100 0.014 0.000 0.984 187 R CB 0.016 30.321 30.300 0.009 0.000 0.869 187 R HN 0.161 nan 8.270 nan 0.000 0.455 188 L N -1.151 120.101 121.223 0.048 0.000 2.640 188 L HA 0.279 4.620 4.340 0.002 0.000 0.230 188 L C 0.898 177.791 176.870 0.038 0.000 1.123 188 L CA 0.324 55.200 54.840 0.060 0.000 0.900 188 L CB 0.795 42.932 42.059 0.131 0.000 1.146 188 L HN 0.485 nan 8.230 nan 0.000 0.484 189 G N 0.984 109.800 108.800 0.027 0.000 2.176 189 G HA2 -0.240 3.721 3.960 0.002 0.000 0.252 189 G HA3 -0.240 3.721 3.960 0.002 0.000 0.252 189 G C 0.152 175.048 174.900 -0.007 0.000 1.024 189 G CA 0.065 45.170 45.100 0.008 0.000 0.755 189 G HN 0.093 nan 8.290 nan 0.000 0.507 190 V N 0.811 120.732 119.914 0.012 0.000 2.521 190 V HA 0.153 4.274 4.120 0.002 0.000 0.286 190 V C 1.349 177.391 176.094 -0.087 0.000 1.034 190 V CA 0.321 62.612 62.300 -0.014 0.000 1.045 190 V CB 1.260 33.123 31.823 0.067 0.000 0.974 190 V HN 0.440 nan 8.190 nan 0.000 0.480 191 N N 3.829 122.397 118.700 -0.221 0.000 2.454 191 N HA 0.278 5.019 4.740 0.002 0.000 0.177 191 N C 0.098 175.292 175.510 -0.527 0.000 1.049 191 N CA 0.602 53.398 53.050 -0.424 0.000 0.887 191 N CB 1.006 39.008 38.487 -0.809 0.000 1.095 191 N HN 0.522 nan 8.380 nan 0.000 0.446 192 I N 1.618 121.914 120.570 -0.457 0.000 2.499 192 I HA 0.291 4.462 4.170 0.002 0.000 0.288 192 I C -1.056 174.843 176.117 -0.364 0.000 1.048 192 I CA -0.441 60.587 61.300 -0.452 0.000 1.062 192 I CB 3.065 40.706 38.000 -0.598 0.000 1.238 192 I HN -0.171 nan 8.210 nan 0.000 0.426 193 L N 6.480 127.517 121.223 -0.311 0.000 2.319 193 L HA 0.543 4.883 4.340 0.002 0.000 0.281 193 L C -1.399 175.351 176.870 -0.200 0.000 1.005 193 L CA -0.508 54.246 54.840 -0.144 0.000 0.828 193 L CB 1.265 43.311 42.059 -0.022 0.000 1.227 193 L HN 0.423 nan 8.230 nan 0.000 0.415 194 F N 2.128 122.141 119.950 0.106 0.000 2.411 194 F HA 0.283 4.811 4.527 0.001 0.000 0.355 194 F C 0.876 176.752 175.800 0.126 0.000 1.117 194 F CA -0.459 57.618 58.000 0.127 0.000 1.139 194 F CB 1.757 40.794 39.000 0.061 0.000 1.120 194 F HN 0.384 nan 8.300 nan 0.000 0.493 195 T N 1.148 115.884 114.554 0.303 0.000 2.801 195 T HA 0.604 4.955 4.350 0.002 0.000 0.306 195 T C -0.577 174.244 174.700 0.202 0.000 1.020 195 T CA -0.770 61.451 62.100 0.202 0.000 0.948 195 T CB 0.343 69.326 68.868 0.192 0.000 0.962 195 T HN 0.223 nan 8.240 nan 0.000 0.465 196 V N 3.677 123.690 119.914 0.166 0.000 2.383 196 V HA 0.857 4.978 4.120 0.002 0.000 0.275 196 V C 0.963 177.155 176.094 0.162 0.000 1.036 196 V CA 0.243 62.662 62.300 0.198 0.000 0.889 196 V CB 0.320 32.248 31.823 0.175 0.000 0.985 196 V HN 1.382 nan 8.190 nan 0.000 0.459 197 G N 3.296 112.205 108.800 0.181 0.000 2.345 197 G HA2 0.497 4.458 3.960 0.002 0.000 0.285 197 G HA3 0.497 4.458 3.960 0.002 0.000 0.285 197 G C -0.225 174.730 174.900 0.092 0.000 1.297 197 G CA -0.087 45.084 45.100 0.118 0.000 0.875 197 G HN 0.930 nan 8.290 nan 0.000 0.506 198 G N -1.135 107.708 108.800 0.072 0.000 2.630 198 G HA2 0.438 4.399 3.960 0.002 0.000 0.223 198 G HA3 0.438 4.399 3.960 0.002 0.000 0.223 198 G C 0.780 175.719 174.900 0.065 0.000 1.434 198 G CA 1.114 46.251 45.100 0.061 0.000 1.057 198 G HN 0.813 nan 8.290 nan 0.000 0.570 199 D N -0.815 119.619 120.400 0.056 0.000 2.126 199 D HA -0.097 4.544 4.640 0.002 0.000 0.190 199 D C 2.466 178.797 176.300 0.051 0.000 1.001 199 D CA 2.396 56.423 54.000 0.046 0.000 0.841 199 D CB -0.559 40.268 40.800 0.044 0.000 0.949 199 D HN 0.359 nan 8.370 nan 0.000 0.446 200 G N -1.344 107.496 108.800 0.066 0.000 2.402 200 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 200 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 200 G C 1.723 176.706 174.900 0.138 0.000 1.162 200 G CA 1.335 46.483 45.100 0.080 0.000 0.777 200 G HN 0.300 nan 8.290 nan 0.000 0.539 201 T N 1.052 115.699 114.554 0.156 0.000 2.665 201 T HA -0.139 4.212 4.350 0.002 0.000 0.268 201 T C 2.462 177.296 174.700 0.224 0.000 1.035 201 T CA 1.533 63.764 62.100 0.217 0.000 1.151 201 T CB -0.146 68.790 68.868 0.113 0.000 0.862 201 T HN 0.182 nan 8.240 nan 0.000 0.438 202 Q N 0.544 120.418 119.800 0.123 0.000 2.245 202 Q HA 0.134 4.475 4.340 0.002 0.000 0.201 202 Q C 2.386 178.414 176.000 0.047 0.000 0.955 202 Q CA 0.816 56.666 55.803 0.079 0.000 0.870 202 Q CB -0.272 28.483 28.738 0.028 0.000 0.945 202 Q HN 0.507 nan 8.270 nan 0.000 0.461 203 R N -0.191 120.332 120.500 0.040 0.000 2.092 203 R HA -0.052 4.289 4.340 0.002 0.000 0.231 203 R C 2.270 178.559 176.300 -0.018 0.000 1.119 203 R CA 1.179 57.278 56.100 -0.001 0.000 0.970 203 R CB -0.402 29.891 30.300 -0.012 0.000 0.864 203 R HN 0.310 nan 8.270 nan 0.000 0.440 204 G N 0.695 109.500 108.800 0.008 0.000 2.402 204 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 204 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 204 G C 1.557 176.393 174.900 -0.107 0.000 1.162 204 G CA 0.706 45.722 45.100 -0.140 0.000 0.777 204 G HN 0.385 nan 8.290 nan 0.000 0.539 205 A N 0.575 123.433 122.820 0.063 0.000 1.917 205 A HA -0.008 4.313 4.320 0.002 0.000 0.219 205 A C 2.398 179.976 177.584 -0.010 0.000 1.182 205 A CA 1.431 53.507 52.037 0.065 0.000 0.633 205 A CB -0.511 18.549 19.000 0.100 0.000 0.819 205 A HN 0.364 nan 8.150 nan 0.000 0.448 206 L N -0.388 120.819 121.223 -0.026 0.000 2.083 206 L HA -0.150 4.190 4.340 0.002 0.000 0.209 206 L C 2.506 179.343 176.870 -0.055 0.000 1.083 206 L CA 1.257 56.072 54.840 -0.043 0.000 0.752 206 L CB -0.253 41.779 42.059 -0.045 0.000 0.899 206 L HN 0.297 nan 8.230 nan 0.000 0.433 207 V N 0.130 120.000 119.914 -0.073 0.000 2.407 207 V HA -0.315 3.805 4.120 0.002 0.000 0.248 207 V C 2.269 178.307 176.094 -0.093 0.000 1.055 207 V CA 1.760 64.007 62.300 -0.089 0.000 1.049 207 V CB -0.298 31.454 31.823 -0.118 0.000 0.662 207 V HN 0.351 nan 8.190 nan 0.000 0.455 208 I N -0.193 120.313 120.570 -0.106 0.000 2.252 208 I HA -0.207 3.964 4.170 0.002 0.000 0.245 208 I C 2.732 178.814 176.117 -0.058 0.000 1.102 208 I CA 1.655 62.898 61.300 -0.095 0.000 1.385 208 I CB -0.461 37.484 38.000 -0.091 0.000 1.064 208 I HN 0.323 nan 8.210 nan 0.000 0.414 209 S N 0.268 115.942 115.700 -0.044 0.000 2.359 209 S HA -0.239 4.232 4.470 0.002 0.000 0.224 209 S C 2.102 176.683 174.600 -0.032 0.000 1.035 209 S CA 1.489 59.671 58.200 -0.030 0.000 1.018 209 S CB -0.125 63.057 63.200 -0.029 0.000 0.876 209 S HN 0.356 nan 8.310 nan 0.000 0.448 210 Q N 0.587 120.363 119.800 -0.040 0.000 2.020 210 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 210 Q C 2.222 178.201 176.000 -0.035 0.000 0.982 210 Q CA 1.897 57.677 55.803 -0.037 0.000 0.838 210 Q CB -0.808 27.905 28.738 -0.041 0.000 0.899 210 Q HN 0.700 nan 8.270 nan 0.000 0.423 211 E N 0.821 120.995 120.200 -0.044 0.000 2.085 211 E HA -0.161 4.190 4.350 0.002 0.000 0.194 211 E C 1.761 178.342 176.600 -0.031 0.000 0.994 211 E CA 1.610 57.985 56.400 -0.042 0.000 0.801 211 E CB -0.297 29.369 29.700 -0.056 0.000 0.743 211 E HN 0.295 nan 8.360 nan 0.000 0.453 212 A N 0.713 123.516 122.820 -0.029 0.000 1.902 212 A HA -0.187 4.134 4.320 0.002 0.000 0.217 212 A C 2.216 179.796 177.584 -0.006 0.000 1.181 212 A CA 1.804 53.832 52.037 -0.014 0.000 0.623 212 A CB -0.597 18.398 19.000 -0.007 0.000 0.818 212 A HN 0.266 nan 8.150 nan 0.000 0.443 213 K N -0.574 119.819 120.400 -0.011 0.000 2.097 213 K HA -0.153 4.168 4.320 0.002 0.000 0.206 213 K C 2.326 178.920 176.600 -0.010 0.000 1.049 213 K CA 1.415 57.696 56.287 -0.010 0.000 0.933 213 K CB -0.175 32.315 32.500 -0.017 0.000 0.717 213 K HN 0.430 nan 8.250 nan 0.000 0.442 214 R N 0.489 120.980 120.500 -0.015 0.000 2.120 214 R HA -0.089 4.252 4.340 0.002 0.000 0.234 214 R C 1.742 178.036 176.300 -0.010 0.000 1.123 214 R CA 1.438 57.530 56.100 -0.015 0.000 0.975 214 R CB 0.090 30.378 30.300 -0.020 0.000 0.866 214 R HN 0.153 nan 8.270 nan 0.000 0.446 215 R N -1.155 119.339 120.500 -0.008 0.000 2.300 215 R HA 0.113 4.454 4.340 0.002 0.000 0.199 215 R C 0.794 177.096 176.300 0.004 0.000 0.920 215 R CA 0.557 56.655 56.100 -0.004 0.000 1.046 215 R CB 0.621 30.918 30.300 -0.006 0.000 0.984 215 R HN 0.412 nan 8.270 nan 0.000 0.493 216 G N 1.758 110.562 108.800 0.007 0.000 2.176 216 G HA2 -0.261 3.700 3.960 0.002 0.000 0.252 216 G HA3 -0.261 3.700 3.960 0.002 0.000 0.252 216 G C 0.201 175.117 174.900 0.028 0.000 1.024 216 G CA 0.376 45.485 45.100 0.015 0.000 0.755 216 G HN 0.257 nan 8.290 nan 0.000 0.507 217 V N -2.343 117.589 119.914 0.031 0.000 2.509 217 V HA 0.661 4.782 4.120 0.002 0.000 0.284 217 V C 0.595 176.741 176.094 0.086 0.000 1.047 217 V CA -0.768 61.562 62.300 0.050 0.000 0.952 217 V CB 1.958 33.802 31.823 0.035 0.000 0.988 217 V HN 0.168 nan 8.190 nan 0.000 0.469 218 D N 4.377 124.856 120.400 0.131 0.000 2.598 218 D HA 0.272 4.913 4.640 0.002 0.000 0.231 218 D C -0.227 176.268 176.300 0.324 0.000 1.127 218 D CA 0.418 54.560 54.000 0.237 0.000 1.126 218 D CB -0.663 40.305 40.800 0.280 0.000 1.124 218 D HN 0.632 nan 8.370 nan 0.000 0.485 219 I N 0.648 121.352 120.570 0.224 0.000 2.582 219 I HA 0.226 4.397 4.170 0.002 0.000 0.292 219 I C -0.193 176.026 176.117 0.170 0.000 1.066 219 I CA -1.063 60.344 61.300 0.179 0.000 1.053 219 I CB 2.127 40.162 38.000 0.058 0.000 1.241 219 I HN 0.006 nan 8.210 nan 0.000 0.421 220 S N 4.929 120.725 115.700 0.160 0.000 2.454 220 S HA 0.706 5.177 4.470 0.002 0.000 0.306 220 S C -0.934 173.660 174.600 -0.009 0.000 1.100 220 S CA -0.456 57.809 58.200 0.108 0.000 1.087 220 S CB 1.391 64.719 63.200 0.214 0.000 1.019 220 S HN 0.332 nan 8.310 nan 0.000 0.480 221 V N 5.765 125.686 119.914 0.012 0.000 2.409 221 V HA 0.587 4.708 4.120 0.002 0.000 0.291 221 V C -0.920 175.211 176.094 0.061 0.000 1.020 221 V CA -0.666 61.635 62.300 0.001 0.000 0.848 221 V CB 0.872 32.699 31.823 0.007 0.000 0.990 221 V HN 0.850 nan 8.190 nan 0.000 0.430 222 F N 3.241 123.119 119.950 -0.119 0.000 2.518 222 F HA 0.817 5.345 4.527 0.001 0.000 0.323 222 F C 0.511 176.386 175.800 0.125 0.000 1.129 222 F CA -0.558 57.435 58.000 -0.012 0.000 0.920 222 F CB 1.814 40.784 39.000 -0.049 0.000 1.160 222 F HN 0.575 nan 8.300 nan 0.000 0.440 223 G N 4.069 112.868 108.800 -0.002 0.000 2.348 223 G HA2 0.539 4.500 3.960 0.002 0.000 0.312 223 G HA3 0.539 4.500 3.960 0.002 0.000 0.312 223 G C -1.720 173.332 174.900 0.252 0.000 1.126 223 G CA -0.600 44.587 45.100 0.144 0.000 0.865 223 G HN 0.541 nan 8.290 nan 0.000 0.474 224 V N 5.152 125.254 119.914 0.314 0.000 2.304 224 V HA 0.351 4.472 4.120 0.002 0.000 0.278 224 V C -1.960 174.333 176.094 0.332 0.000 1.018 224 V CA -1.419 61.069 62.300 0.314 0.000 0.814 224 V CB 1.629 33.590 31.823 0.230 0.000 1.021 224 V HN 0.694 nan 8.190 nan 0.000 0.440 225 P HA 0.439 nan 4.420 nan 0.000 0.282 225 P C -1.229 176.151 177.300 0.134 0.000 1.249 225 P CA -0.618 62.606 63.100 0.207 0.000 0.806 225 P CB 1.570 33.340 31.700 0.117 0.000 0.984 226 K N -0.203 120.152 120.400 -0.075 0.000 2.426 226 K HA 0.619 4.940 4.320 0.002 0.000 0.251 226 K C 0.173 176.679 176.600 -0.156 0.000 0.941 226 K CA -0.680 55.340 56.287 -0.444 0.000 0.808 226 K CB 1.560 33.696 32.500 -0.607 0.000 1.265 226 K HN 0.415 nan 8.250 nan 0.000 0.432 227 T N -1.606 112.873 114.554 -0.125 0.000 3.048 227 T HA 0.039 4.390 4.350 0.002 0.000 0.254 227 T C 1.943 176.664 174.700 0.035 0.000 0.942 227 T CA 0.294 62.390 62.100 -0.007 0.000 0.931 227 T CB -0.672 68.218 68.868 0.036 0.000 1.220 227 T HN 0.716 nan 8.240 nan 0.000 0.503 228 I N 2.079 122.676 120.570 0.044 0.000 2.290 228 I HA -0.180 3.991 4.170 0.002 0.000 0.253 228 I C 1.638 177.784 176.117 0.048 0.000 1.112 228 I CA 2.420 63.766 61.300 0.077 0.000 1.377 228 I CB -0.622 37.410 38.000 0.053 0.000 1.060 228 I HN 0.313 nan 8.210 nan 0.000 0.428 229 D N 1.156 121.573 120.400 0.030 0.000 2.363 229 D HA 0.025 4.666 4.640 0.002 0.000 0.214 229 D C 0.237 176.563 176.300 0.043 0.000 1.093 229 D CA -0.216 53.803 54.000 0.032 0.000 0.837 229 D CB -0.296 40.523 40.800 0.032 0.000 0.948 229 D HN 0.709 nan 8.370 nan 0.000 0.507 230 N N -0.108 118.622 118.700 0.050 0.000 3.204 230 N HA 0.045 4.786 4.740 0.002 0.000 0.285 230 N C -0.225 175.326 175.510 0.068 0.000 1.536 230 N CA -0.409 52.677 53.050 0.060 0.000 0.832 230 N CB 0.897 39.420 38.487 0.061 0.000 1.645 230 N HN -0.395 nan 8.380 nan 0.000 0.586 231 D N -0.016 120.429 120.400 0.074 0.000 2.218 231 D HA 0.010 4.651 4.640 0.002 0.000 0.204 231 D C 0.667 177.011 176.300 0.074 0.000 0.976 231 D CA 0.513 54.560 54.000 0.079 0.000 0.853 231 D CB -0.163 40.690 40.800 0.088 0.000 0.939 231 D HN 0.347 nan 8.370 nan 0.000 0.481 232 L N 0.240 121.505 121.223 0.069 0.000 2.514 232 L HA 0.131 4.472 4.340 0.002 0.000 0.280 232 L C 0.038 176.963 176.870 0.092 0.000 1.223 232 L CA 0.588 55.472 54.840 0.074 0.000 0.864 232 L CB 0.658 42.754 42.059 0.061 0.000 1.118 232 L HN -0.148 nan 8.230 nan 0.000 0.494 233 S N 3.854 119.624 115.700 0.117 0.000 2.277 233 S HA 0.290 4.761 4.470 0.002 0.000 0.230 233 S C -0.527 174.165 174.600 0.152 0.000 0.893 233 S CA -0.453 57.820 58.200 0.122 0.000 1.044 233 S CB -0.297 62.984 63.200 0.135 0.000 1.252 233 S HN 0.654 nan 8.310 nan 0.000 0.393 234 F N 3.395 123.317 119.950 -0.047 0.000 2.244 234 F HA 0.507 5.035 4.527 0.001 0.000 0.272 234 F C 0.809 176.500 175.800 -0.182 0.000 0.882 234 F CA 0.338 58.289 58.000 -0.081 0.000 1.101 234 F CB 0.082 39.056 39.000 -0.043 0.000 1.097 234 F HN 0.462 nan 8.300 nan 0.000 0.762 235 S N 0.563 116.337 115.700 0.123 0.000 2.584 235 S HA 0.033 4.504 4.470 0.002 0.000 0.270 235 S C 0.634 175.048 174.600 -0.311 0.000 1.346 235 S CA 0.028 58.175 58.200 -0.088 0.000 1.018 235 S CB 0.527 63.775 63.200 0.080 0.000 0.899 235 S HN 0.420 nan 8.310 nan 0.000 0.542 236 H N 0.413 119.295 119.070 -0.313 0.000 2.491 236 H HA 0.096 4.652 4.556 0.001 0.000 0.290 236 H C 1.096 176.123 175.328 -0.502 0.000 1.050 236 H CA 0.762 56.544 56.048 -0.443 0.000 1.309 236 H CB 0.306 29.825 29.762 -0.405 0.000 1.392 236 H HN 0.255 nan 8.280 nan 0.000 0.554 237 R N 0.830 121.166 120.500 -0.274 0.000 2.548 237 R HA 0.193 4.534 4.340 0.002 0.000 0.280 237 R C -1.469 174.715 176.300 -0.194 0.000 1.061 237 R CA -0.407 55.443 56.100 -0.416 0.000 0.915 237 R CB 1.552 31.526 30.300 -0.543 0.000 1.210 237 R HN 0.125 nan 8.270 nan 0.000 0.442 238 T N 0.789 115.254 114.554 -0.149 0.000 2.908 238 T HA 0.468 4.818 4.350 0.002 0.000 0.290 238 T C 0.073 174.929 174.700 0.259 0.000 1.034 238 T CA -0.850 61.357 62.100 0.179 0.000 1.010 238 T CB 0.953 69.848 68.868 0.045 0.000 1.068 238 T HN 0.390 nan 8.240 nan 0.000 0.481 239 F N 0.827 121.104 119.950 0.545 0.000 2.572 239 F HA 0.518 5.046 4.527 0.001 0.000 0.370 239 F C 1.294 177.253 175.800 0.266 0.000 1.103 239 F CA 0.452 58.730 58.000 0.463 0.000 1.286 239 F CB -0.305 38.956 39.000 0.436 0.000 1.105 239 F HN 1.111 nan 8.300 nan 0.000 0.583 240 G N 3.479 112.499 108.800 0.368 0.000 2.279 240 G HA2 -0.379 3.582 3.960 0.002 0.000 0.223 240 G HA3 -0.379 3.582 3.960 0.002 0.000 0.223 240 G C 0.651 175.631 174.900 0.135 0.000 1.015 240 G CA 0.216 45.444 45.100 0.213 0.000 0.621 240 G HN 0.840 nan 8.290 nan 0.000 0.506 241 F N 1.858 121.803 119.950 -0.008 0.000 2.069 241 F HA -0.067 4.461 4.527 0.002 0.000 0.298 241 F C 2.867 178.656 175.800 -0.019 0.000 1.113 241 F CA 2.913 60.895 58.000 -0.030 0.000 1.214 241 F CB -0.259 38.696 39.000 -0.075 0.000 0.978 241 F HN 0.309 nan 8.300 nan 0.000 0.474 242 Q N -0.649 119.273 119.800 0.204 0.000 2.135 242 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 242 Q C 2.099 178.086 176.000 -0.023 0.000 0.981 242 Q CA 2.157 58.010 55.803 0.083 0.000 0.856 242 Q CB -0.562 28.239 28.738 0.105 0.000 0.902 242 Q HN 0.441 nan 8.270 nan 0.000 0.425 243 T N 0.740 115.299 114.554 0.009 0.000 2.857 243 T HA -0.057 4.294 4.350 0.002 0.000 0.266 243 T C 1.902 176.568 174.700 -0.056 0.000 1.048 243 T CA 1.027 63.126 62.100 -0.000 0.000 1.139 243 T CB -0.160 68.737 68.868 0.048 0.000 0.874 243 T HN 0.374 nan 8.240 nan 0.000 0.455 244 A N 1.087 123.843 122.820 -0.107 0.000 1.933 244 A HA -0.045 4.276 4.320 0.002 0.000 0.218 244 A C 2.543 180.007 177.584 -0.199 0.000 1.175 244 A CA 1.257 53.204 52.037 -0.149 0.000 0.628 244 A CB -0.967 17.918 19.000 -0.190 0.000 0.814 244 A HN 0.359 nan 8.150 nan 0.000 0.444 245 V N 0.208 119.945 119.914 -0.294 0.000 2.358 245 V HA -0.214 3.906 4.120 0.002 0.000 0.246 245 V C 2.536 178.555 176.094 -0.125 0.000 1.047 245 V CA 2.020 64.172 62.300 -0.248 0.000 1.035 245 V CB -0.720 30.934 31.823 -0.282 0.000 0.658 245 V HN 0.524 nan 8.190 nan 0.000 0.452 246 E N 0.252 120.398 120.200 -0.091 0.000 2.058 246 E HA -0.216 4.135 4.350 0.002 0.000 0.194 246 E C 2.312 178.883 176.600 -0.048 0.000 0.997 246 E CA 1.148 57.517 56.400 -0.052 0.000 0.801 246 E CB -0.221 29.460 29.700 -0.032 0.000 0.746 246 E HN 0.476 nan 8.360 nan 0.000 0.450 247 K N 0.335 120.705 120.400 -0.051 0.000 2.103 247 K HA 0.009 4.330 4.320 0.002 0.000 0.204 247 K C 2.088 178.659 176.600 -0.048 0.000 1.052 247 K CA 0.872 57.135 56.287 -0.041 0.000 0.945 247 K CB -0.369 32.112 32.500 -0.032 0.000 0.722 247 K HN 0.061 nan 8.250 nan 0.000 0.443 248 A N 1.236 124.015 122.820 -0.068 0.000 1.908 248 A HA -0.127 4.194 4.320 0.002 0.000 0.218 248 A C 2.492 180.045 177.584 -0.051 0.000 1.181 248 A CA 1.571 53.568 52.037 -0.066 0.000 0.627 248 A CB -0.684 18.263 19.000 -0.089 0.000 0.818 248 A HN 0.056 nan 8.150 nan 0.000 0.445 249 V N -0.027 119.856 119.914 -0.052 0.000 2.343 249 V HA -0.312 3.809 4.120 0.002 0.000 0.247 249 V C 2.712 178.787 176.094 -0.031 0.000 1.051 249 V CA 2.299 64.574 62.300 -0.042 0.000 1.036 249 V CB -0.739 31.058 31.823 -0.043 0.000 0.654 249 V HN 0.779 nan 8.190 nan 0.000 0.451 250 Q N -0.207 119.575 119.800 -0.029 0.000 2.084 250 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 250 Q C 2.241 178.233 176.000 -0.014 0.000 0.978 250 Q CA 1.935 57.727 55.803 -0.019 0.000 0.844 250 Q CB -0.233 28.494 28.738 -0.019 0.000 0.898 250 Q HN 0.644 nan 8.270 nan 0.000 0.426 251 A N 0.609 123.416 122.820 -0.022 0.000 1.930 251 A HA -0.128 4.193 4.320 0.002 0.000 0.217 251 A C 1.949 179.528 177.584 -0.008 0.000 1.175 251 A CA 1.066 53.089 52.037 -0.023 0.000 0.627 251 A CB -0.534 18.442 19.000 -0.040 0.000 0.815 251 A HN 0.468 nan 8.150 nan 0.000 0.443 252 I N -1.275 119.291 120.570 -0.008 0.000 2.315 252 I HA -0.221 3.950 4.170 0.002 0.000 0.248 252 I C 2.703 178.847 176.117 0.044 0.000 1.117 252 I CA 1.132 62.438 61.300 0.010 0.000 1.404 252 I CB -0.206 37.787 38.000 -0.012 0.000 1.071 252 I HN 0.164 nan 8.210 nan 0.000 0.419 253 R N 0.976 121.493 120.500 0.029 0.000 2.081 253 R HA -0.066 4.275 4.340 0.002 0.000 0.235 253 R C 2.367 178.730 176.300 0.106 0.000 1.131 253 R CA 1.605 57.742 56.100 0.062 0.000 0.960 253 R CB -0.900 29.414 30.300 0.024 0.000 0.856 253 R HN 0.368 nan 8.270 nan 0.000 0.436 254 A N 0.284 123.137 122.820 0.056 0.000 1.902 254 A HA -0.082 4.239 4.320 0.002 0.000 0.217 254 A C 2.293 179.907 177.584 0.050 0.000 1.181 254 A CA 1.786 53.849 52.037 0.043 0.000 0.623 254 A CB -0.946 18.061 19.000 0.013 0.000 0.818 254 A HN 0.362 nan 8.150 nan 0.000 0.443 255 A N -1.637 121.216 122.820 0.054 0.000 1.933 255 A HA -0.134 4.187 4.320 0.002 0.000 0.218 255 A C 2.136 179.771 177.584 0.086 0.000 1.175 255 A CA 1.684 53.754 52.037 0.056 0.000 0.628 255 A CB -0.744 18.287 19.000 0.051 0.000 0.814 255 A HN 0.785 nan 8.150 nan 0.000 0.444 256 Y N 0.256 120.555 120.300 -0.001 0.000 2.220 256 Y HA 0.054 4.605 4.550 0.002 0.000 0.291 256 Y C 2.580 178.484 175.900 0.006 0.000 1.129 256 Y CA 1.097 59.200 58.100 0.004 0.000 1.161 256 Y CB -0.366 38.094 38.460 -0.001 0.000 0.997 256 Y HN 0.300 nan 8.280 nan 0.000 0.522 257 A N 0.582 123.421 122.820 0.031 0.000 1.908 257 A HA -0.188 4.133 4.320 0.002 0.000 0.218 257 A C 2.112 179.632 177.584 -0.107 0.000 1.181 257 A CA 1.917 53.922 52.037 -0.053 0.000 0.627 257 A CB -0.608 18.411 19.000 0.033 0.000 0.818 257 A HN 0.549 nan 8.150 nan 0.000 0.445 258 E N -0.147 120.018 120.200 -0.058 0.000 2.017 258 E HA -0.155 4.196 4.350 0.002 0.000 0.193 258 E C 2.478 179.034 176.600 -0.074 0.000 0.997 258 E CA 1.258 57.630 56.400 -0.047 0.000 0.804 258 E CB -0.698 28.996 29.700 -0.010 0.000 0.757 258 E HN 0.545 nan 8.360 nan 0.000 0.448 259 A N 1.203 123.973 122.820 -0.083 0.000 1.892 259 A HA -0.173 4.148 4.320 0.002 0.000 0.218 259 A C 2.491 179.987 177.584 -0.146 0.000 1.188 259 A CA 1.778 53.771 52.037 -0.073 0.000 0.631 259 A CB -0.894 18.081 19.000 -0.042 0.000 0.822 259 A HN 0.186 nan 8.150 nan 0.000 0.447 260 V N -0.167 119.564 119.914 -0.304 0.000 3.141 260 V HA -0.076 4.045 4.120 0.002 0.000 0.265 260 V C 1.924 177.902 176.094 -0.194 0.000 1.126 260 V CA 2.062 64.175 62.300 -0.312 0.000 1.141 260 V CB -0.189 31.315 31.823 -0.532 0.000 0.743 260 V HN 0.518 nan 8.190 nan 0.000 0.492 261 S N 0.078 115.688 115.700 -0.150 0.000 2.556 261 S HA 0.504 4.975 4.470 0.002 0.000 0.216 261 S C 0.478 175.029 174.600 -0.081 0.000 0.970 261 S CA 0.484 58.624 58.200 -0.100 0.000 0.912 261 S CB 0.347 63.502 63.200 -0.074 0.000 0.790 261 S HN 0.614 nan 8.310 nan 0.000 0.504 262 A N 1.763 124.531 122.820 -0.086 0.000 2.355 262 A HA 0.525 4.846 4.320 0.002 0.000 0.317 262 A C -0.339 177.173 177.584 -0.119 0.000 1.094 262 A CA -0.722 51.273 52.037 -0.069 0.000 0.764 262 A CB 0.573 19.557 19.000 -0.027 0.000 1.230 262 A HN 0.359 nan 8.150 nan 0.000 0.448 263 N N 1.404 120.025 118.700 -0.131 0.000 2.452 263 N HA 0.198 4.939 4.740 0.002 0.000 0.266 263 N C -0.996 174.369 175.510 -0.241 0.000 1.209 263 N CA 0.016 52.916 53.050 -0.248 0.000 0.929 263 N CB -0.069 38.319 38.487 -0.163 0.000 1.063 263 N HN 0.566 nan 8.380 nan 0.000 0.472 264 Y N -0.335 119.738 120.300 -0.379 0.000 3.078 264 Y HA -0.195 4.356 4.550 0.001 0.000 0.202 264 Y C 0.730 176.453 175.900 -0.294 0.000 1.322 264 Y CA 0.721 58.330 58.100 -0.818 0.000 1.118 264 Y CB -1.795 36.151 38.460 -0.857 0.000 1.343 264 Y HN 0.581 nan 8.280 nan 0.000 0.499 265 G N -0.298 108.521 108.800 0.031 0.000 2.367 265 G HA2 0.604 4.565 3.960 0.002 0.000 0.314 265 G HA3 0.604 4.565 3.960 0.002 0.000 0.314 265 G C -0.882 174.189 174.900 0.285 0.000 1.130 265 G CA -0.572 44.614 45.100 0.143 0.000 0.864 265 G HN 0.176 nan 8.290 nan 0.000 0.486 266 V N 1.246 121.286 119.914 0.210 0.000 2.407 266 V HA 0.639 4.760 4.120 0.002 0.000 0.291 266 V C 0.651 176.795 176.094 0.084 0.000 1.018 266 V CA -0.620 61.761 62.300 0.136 0.000 0.842 266 V CB 1.632 33.512 31.823 0.095 0.000 0.996 266 V HN 0.945 nan 8.190 nan 0.000 0.426 267 G N 3.955 112.792 108.800 0.061 0.000 2.356 267 G HA2 0.531 4.492 3.960 0.002 0.000 0.312 267 G HA3 0.531 4.492 3.960 0.002 0.000 0.312 267 G C -0.685 174.251 174.900 0.060 0.000 1.096 267 G CA -0.267 44.869 45.100 0.059 0.000 0.950 267 G HN 0.525 nan 8.290 nan 0.000 0.428 268 V N 3.322 123.295 119.914 0.097 0.000 2.370 268 V HA 0.479 4.600 4.120 0.002 0.000 0.279 268 V C -0.116 176.075 176.094 0.162 0.000 1.029 268 V CA -0.759 61.617 62.300 0.128 0.000 0.870 268 V CB 1.416 33.343 31.823 0.173 0.000 0.984 268 V HN 0.507 nan 8.190 nan 0.000 0.451 269 V N 6.219 126.188 119.914 0.092 0.000 2.483 269 V HA 0.536 4.657 4.120 0.002 0.000 0.297 269 V C -0.249 175.876 176.094 0.052 0.000 1.027 269 V CA -0.723 61.602 62.300 0.041 0.000 0.855 269 V CB 1.610 33.430 31.823 -0.006 0.000 0.995 269 V HN 0.920 nan 8.190 nan 0.000 0.424 270 K N 6.566 127.018 120.400 0.087 0.000 2.234 270 K HA 0.653 4.974 4.320 0.002 0.000 0.282 270 K C -1.209 175.389 176.600 -0.003 0.000 1.039 270 K CA -0.495 55.837 56.287 0.076 0.000 0.928 270 K CB 1.010 33.621 32.500 0.186 0.000 1.039 270 K HN 0.779 nan 8.250 nan 0.000 0.470 271 L N 3.808 125.021 121.223 -0.017 0.000 2.279 271 L HA 0.498 4.839 4.340 0.002 0.000 0.262 271 L C 0.142 176.996 176.870 -0.027 0.000 1.019 271 L CA -1.417 53.403 54.840 -0.034 0.000 0.823 271 L CB 1.859 43.895 42.059 -0.038 0.000 1.358 271 L HN 0.604 nan 8.230 nan 0.000 0.432 272 M N 0.605 120.186 119.600 -0.032 0.000 2.226 272 M HA 0.480 4.961 4.480 0.002 0.000 0.324 272 M C 0.263 176.570 176.300 0.012 0.000 1.112 272 M CA -0.001 55.291 55.300 -0.014 0.000 1.176 272 M CB 0.682 33.272 32.600 -0.016 0.000 1.430 272 M HN 0.715 nan 8.290 nan 0.000 0.462 273 G N 1.322 110.139 108.800 0.028 0.000 2.145 273 G HA2 0.048 4.009 3.960 0.002 0.000 0.174 273 G HA3 0.048 4.009 3.960 0.002 0.000 0.174 273 G C -0.147 174.773 174.900 0.032 0.000 1.726 273 G CA -0.808 44.319 45.100 0.044 0.000 1.080 273 G HN 0.614 nan 8.290 nan 0.000 0.606 274 R N 1.042 121.569 120.500 0.046 0.000 2.052 274 R HA 0.133 4.474 4.340 0.002 0.000 0.224 274 R C 1.056 177.378 176.300 0.036 0.000 1.149 274 R CA 1.536 57.660 56.100 0.041 0.000 0.962 274 R CB 0.031 30.365 30.300 0.057 0.000 0.856 274 R HN 0.555 nan 8.270 nan 0.000 0.433 275 D N -0.277 120.151 120.400 0.046 0.000 2.500 275 D HA 0.086 4.727 4.640 0.002 0.000 0.217 275 D C -0.131 176.165 176.300 -0.008 0.000 1.159 275 D CA 0.136 54.159 54.000 0.039 0.000 0.828 275 D CB 0.859 41.703 40.800 0.073 0.000 1.039 275 D HN 0.109 nan 8.370 nan 0.000 0.512 276 S N -0.979 114.714 115.700 -0.011 0.000 2.570 276 S HA 0.637 5.108 4.470 0.002 0.000 0.286 276 S C 0.562 175.071 174.600 -0.152 0.000 1.099 276 S CA -0.763 57.363 58.200 -0.123 0.000 0.913 276 S CB 2.302 65.550 63.200 0.079 0.000 1.085 276 S HN -0.045 nan 8.310 nan 0.000 0.480 277 G N 0.104 108.684 108.800 -0.367 0.000 3.899 277 G HA2 0.364 4.325 3.960 0.002 0.000 0.293 277 G HA3 0.364 4.325 3.960 0.002 0.000 0.293 277 G C 0.132 174.963 174.900 -0.115 0.000 1.054 277 G CA -0.513 44.469 45.100 -0.198 0.000 0.846 277 G HN 0.553 nan 8.290 nan 0.000 0.525 278 F N 1.030 121.063 119.950 0.138 0.000 2.095 278 F HA -0.073 4.455 4.527 0.002 0.000 0.298 278 F C 2.521 178.482 175.800 0.269 0.000 1.104 278 F CA 0.742 58.885 58.000 0.239 0.000 1.232 278 F CB -0.255 38.916 39.000 0.285 0.000 0.987 278 F HN 0.110 nan 8.300 nan 0.000 0.475 279 I N 0.329 121.110 120.570 0.353 0.000 2.099 279 I HA -0.328 3.843 4.170 0.002 0.000 0.239 279 I C 2.690 178.822 176.117 0.025 0.000 1.066 279 I CA 1.742 63.050 61.300 0.014 0.000 1.324 279 I CB -1.832 36.128 38.000 -0.067 0.000 1.037 279 I HN 0.118 nan 8.210 nan 0.000 0.401 280 A N 0.789 123.635 122.820 0.043 0.000 1.865 280 A HA -0.189 4.132 4.320 0.002 0.000 0.217 280 A C 2.565 180.196 177.584 0.078 0.000 1.191 280 A CA 2.523 54.580 52.037 0.034 0.000 0.623 280 A CB -1.034 17.980 19.000 0.024 0.000 0.826 280 A HN 0.463 nan 8.150 nan 0.000 0.444 281 A N -0.937 121.970 122.820 0.144 0.000 1.908 281 A HA -0.245 4.076 4.320 0.002 0.000 0.218 281 A C 2.153 179.824 177.584 0.144 0.000 1.181 281 A CA 1.789 53.948 52.037 0.203 0.000 0.627 281 A CB -0.585 18.590 19.000 0.292 0.000 0.818 281 A HN 0.681 nan 8.150 nan 0.000 0.445 282 Q N -1.076 118.823 119.800 0.166 0.000 2.123 282 Q HA 0.006 4.346 4.340 0.002 0.000 0.199 282 Q C 2.423 178.450 176.000 0.046 0.000 0.966 282 Q CA 1.050 56.932 55.803 0.132 0.000 0.845 282 Q CB -0.284 28.584 28.738 0.216 0.000 0.907 282 Q HN 0.684 nan 8.270 nan 0.000 0.439 283 A N 1.216 124.042 122.820 0.010 0.000 1.930 283 A HA -0.055 4.266 4.320 0.002 0.000 0.217 283 A C 2.305 179.877 177.584 -0.021 0.000 1.175 283 A CA 1.392 53.414 52.037 -0.025 0.000 0.627 283 A CB -0.605 18.368 19.000 -0.046 0.000 0.815 283 A HN 0.367 nan 8.150 nan 0.000 0.443 284 A N -0.434 122.381 122.820 -0.008 0.000 1.883 284 A HA -0.053 4.268 4.320 0.002 0.000 0.217 284 A C 2.235 179.795 177.584 -0.041 0.000 1.186 284 A CA 1.996 54.017 52.037 -0.027 0.000 0.624 284 A CB -0.937 18.048 19.000 -0.025 0.000 0.822 284 A HN 0.397 nan 8.150 nan 0.000 0.444 285 V N -0.362 119.537 119.914 -0.025 0.000 2.379 285 V HA -0.166 3.955 4.120 0.002 0.000 0.245 285 V C 3.045 179.120 176.094 -0.032 0.000 1.044 285 V CA 1.749 64.030 62.300 -0.032 0.000 1.036 285 V CB -1.255 30.562 31.823 -0.010 0.000 0.664 285 V HN 0.626 nan 8.190 nan 0.000 0.453 286 A N 0.984 123.791 122.820 -0.021 0.000 1.865 286 A HA -0.248 4.072 4.320 0.002 0.000 0.217 286 A C 2.577 180.133 177.584 -0.046 0.000 1.191 286 A CA 2.624 54.646 52.037 -0.026 0.000 0.623 286 A CB -0.988 18.000 19.000 -0.019 0.000 0.826 286 A HN 0.680 nan 8.150 nan 0.000 0.444 287 S N -0.862 114.805 115.700 -0.055 0.000 2.423 287 S HA 0.212 4.683 4.470 0.002 0.000 0.231 287 S C 1.296 175.832 174.600 -0.107 0.000 1.014 287 S CA 1.397 59.550 58.200 -0.078 0.000 0.965 287 S CB -0.736 62.421 63.200 -0.073 0.000 0.785 287 S HN 2.119 nan 8.310 nan 0.000 0.495 288 A N 0.126 122.892 122.820 -0.091 0.000 2.783 288 A HA -0.227 4.093 4.320 0.002 0.000 0.292 288 A C 0.925 178.423 177.584 -0.144 0.000 1.495 288 A CA 1.409 53.386 52.037 -0.101 0.000 0.787 288 A CB -2.329 16.614 19.000 -0.095 0.000 1.017 288 A HN 0.759 nan 8.150 nan 0.000 0.516 289 Q N -1.891 117.825 119.800 -0.141 0.000 2.073 289 Q HA 0.434 4.775 4.340 0.002 0.000 0.215 289 Q C 0.402 176.375 176.000 -0.045 0.000 0.776 289 Q CA 0.410 56.107 55.803 -0.177 0.000 1.008 289 Q CB 1.086 29.613 28.738 -0.352 0.000 1.196 289 Q HN 1.229 nan 8.270 nan 0.000 0.458 290 A N 0.784 123.578 122.820 -0.044 0.000 2.363 290 A HA 0.337 4.658 4.320 0.002 0.000 0.270 290 A C 0.390 177.958 177.584 -0.026 0.000 1.121 290 A CA -0.329 51.693 52.037 -0.025 0.000 0.800 290 A CB 0.376 19.349 19.000 -0.044 0.000 1.052 290 A HN 0.169 nan 8.150 nan 0.000 0.493 291 N N 0.741 119.432 118.700 -0.015 0.000 2.454 291 N HA 0.201 4.942 4.740 0.002 0.000 0.177 291 N C -0.278 175.200 175.510 -0.053 0.000 1.049 291 N CA 0.868 53.906 53.050 -0.019 0.000 0.887 291 N CB 0.398 38.884 38.487 -0.002 0.000 1.095 291 N HN 0.661 nan 8.380 nan 0.000 0.446 292 I N 0.380 120.910 120.570 -0.067 0.000 2.533 292 I HA 0.247 4.418 4.170 0.002 0.000 0.290 292 I C -1.029 175.037 176.117 -0.085 0.000 1.056 292 I CA -0.694 60.557 61.300 -0.082 0.000 1.057 292 I CB 2.932 40.873 38.000 -0.098 0.000 1.240 292 I HN -0.095 nan 8.210 nan 0.000 0.423 293 C N 8.058 127.316 119.300 -0.070 0.000 2.344 293 C HA 0.598 5.059 4.460 0.002 0.000 0.326 293 C C -0.605 174.397 174.990 0.021 0.000 1.201 293 C CA -0.475 58.525 59.018 -0.031 0.000 1.410 293 C CB -0.089 27.649 27.740 -0.004 0.000 2.070 293 C HN 0.667 nan 8.230 nan 0.000 0.445 294 L N 7.653 128.762 121.223 -0.190 0.000 2.280 294 L HA 0.710 5.051 4.340 0.002 0.000 0.287 294 L C 0.229 176.940 176.870 -0.264 0.000 1.023 294 L CA -0.320 54.247 54.840 -0.456 0.000 0.819 294 L CB 1.137 42.361 42.059 -1.392 0.000 1.212 294 L HN 0.611 nan 8.230 nan 0.000 0.420 295 V N 0.936 120.833 119.914 -0.027 0.000 3.046 295 V HA 0.557 4.678 4.120 0.002 0.000 0.316 295 V C -2.349 173.792 176.094 0.078 0.000 1.104 295 V CA -1.797 60.487 62.300 -0.027 0.000 1.006 295 V CB 1.853 33.546 31.823 -0.218 0.000 1.058 295 V HN 0.347 nan 8.190 nan 0.000 0.440 296 P HA -0.035 nan 4.420 nan 0.000 0.217 296 P C 1.127 178.360 177.300 -0.112 0.000 1.150 296 P CA 1.363 64.436 63.100 -0.045 0.000 0.832 296 P CB 0.197 31.865 31.700 -0.054 0.000 0.787 297 E N -1.110 118.967 120.200 -0.205 0.000 2.338 297 E HA -0.100 4.251 4.350 0.002 0.000 0.197 297 E C 0.891 177.346 176.600 -0.241 0.000 1.007 297 E CA 0.684 56.934 56.400 -0.250 0.000 0.849 297 E CB -0.738 28.733 29.700 -0.383 0.000 0.774 297 E HN 0.301 nan 8.360 nan 0.000 0.506 298 N N 0.788 119.362 118.700 -0.210 0.000 2.818 298 N HA 0.121 4.861 4.740 0.002 0.000 0.301 298 N C -2.646 172.906 175.510 0.072 0.000 1.821 298 N CA -1.610 51.384 53.050 -0.094 0.000 0.930 298 N CB 0.591 39.006 38.487 -0.119 0.000 1.263 298 N HN -0.090 nan 8.380 nan 0.000 0.487 299 P HA 0.116 nan 4.420 nan 0.000 0.270 299 P C -0.383 176.954 177.300 0.060 0.000 1.242 299 P CA 0.066 63.121 63.100 -0.075 0.000 0.768 299 P CB 0.567 32.170 31.700 -0.162 0.000 0.820 300 I N 0.293 120.988 120.570 0.209 0.000 2.892 300 I HA 0.574 4.745 4.170 0.002 0.000 0.306 300 I C 0.296 176.663 176.117 0.417 0.000 1.078 300 I CA -1.220 60.241 61.300 0.269 0.000 1.032 300 I CB 2.282 40.455 38.000 0.289 0.000 1.229 300 I HN 0.232 nan 8.210 nan 0.000 0.435 301 S N 2.066 117.906 115.700 0.234 0.000 2.617 301 S HA 0.101 4.572 4.470 0.002 0.000 0.259 301 S C 0.924 175.546 174.600 0.036 0.000 1.301 301 S CA 0.166 58.399 58.200 0.054 0.000 0.984 301 S CB 0.806 63.947 63.200 -0.099 0.000 0.954 301 S HN 0.893 nan 8.310 nan 0.000 0.572 302 E N 0.132 119.983 120.200 -0.582 0.000 2.208 302 E HA -0.195 4.156 4.350 0.002 0.000 0.193 302 E C 1.559 178.020 176.600 -0.231 0.000 0.988 302 E CA 0.809 56.874 56.400 -0.558 0.000 0.828 302 E CB -0.410 28.655 29.700 -1.059 0.000 0.763 302 E HN 0.693 nan 8.360 nan 0.000 0.478 303 Q N 1.208 120.882 119.800 -0.210 0.000 2.119 303 Q HA -0.102 4.239 4.340 0.002 0.000 0.201 303 Q C 1.874 177.813 176.000 -0.101 0.000 0.972 303 Q CA 1.631 57.348 55.803 -0.144 0.000 0.847 303 Q CB -0.068 28.607 28.738 -0.105 0.000 0.903 303 Q HN 0.446 nan 8.270 nan 0.000 0.433 304 E N -0.391 119.786 120.200 -0.038 0.000 2.208 304 E HA -0.109 4.242 4.350 0.002 0.000 0.193 304 E C 1.545 178.144 176.600 -0.002 0.000 0.988 304 E CA 0.589 56.991 56.400 0.003 0.000 0.828 304 E CB 0.286 30.022 29.700 0.061 0.000 0.763 304 E HN 0.160 nan 8.360 nan 0.000 0.478 305 V N 0.917 120.846 119.914 0.024 0.000 2.323 305 V HA -0.244 3.877 4.120 0.002 0.000 0.244 305 V C 2.311 178.305 176.094 -0.167 0.000 1.041 305 V CA 1.259 63.562 62.300 0.005 0.000 1.025 305 V CB -0.306 31.608 31.823 0.151 0.000 0.656 305 V HN 0.389 nan 8.190 nan 0.000 0.451 306 M N -0.067 119.352 119.600 -0.303 0.000 2.267 306 M HA -0.119 4.361 4.480 0.002 0.000 0.263 306 M C 2.416 178.405 176.300 -0.518 0.000 1.063 306 M CA 1.767 56.640 55.300 -0.711 0.000 1.090 306 M CB -1.703 30.268 32.600 -1.047 0.000 1.392 306 M HN 0.461 nan 8.290 nan 0.000 0.422 307 S N 0.297 115.848 115.700 -0.249 0.000 2.387 307 S HA -0.004 4.467 4.470 0.002 0.000 0.226 307 S C 1.967 176.521 174.600 -0.077 0.000 1.026 307 S CA 0.685 58.819 58.200 -0.110 0.000 0.972 307 S CB 0.003 63.173 63.200 -0.050 0.000 0.814 307 S HN 0.468 nan 8.310 nan 0.000 0.477 308 L N 0.829 121.997 121.223 -0.091 0.000 2.109 308 L HA -0.001 4.340 4.340 0.002 0.000 0.207 308 L C 2.444 179.241 176.870 -0.121 0.000 1.086 308 L CA 0.773 55.570 54.840 -0.071 0.000 0.760 308 L CB -0.479 41.545 42.059 -0.058 0.000 0.910 308 L HN 0.360 nan 8.230 nan 0.000 0.437 309 L N 0.013 121.116 121.223 -0.200 0.000 2.056 309 L HA -0.198 4.143 4.340 0.002 0.000 0.207 309 L C 2.337 179.074 176.870 -0.222 0.000 1.078 309 L CA 1.781 56.431 54.840 -0.316 0.000 0.749 309 L CB -0.549 41.285 42.059 -0.375 0.000 0.901 309 L HN 0.224 nan 8.230 nan 0.000 0.433 310 E N -0.621 119.553 120.200 -0.042 0.000 2.077 310 E HA -0.242 4.109 4.350 0.002 0.000 0.193 310 E C 2.280 178.952 176.600 0.121 0.000 0.989 310 E CA 1.162 57.673 56.400 0.186 0.000 0.800 310 E CB 0.000 29.850 29.700 0.249 0.000 0.746 310 E HN 0.482 nan 8.360 nan 0.000 0.452 311 R N -0.178 120.344 120.500 0.037 0.000 2.115 311 R HA -0.102 4.239 4.340 0.002 0.000 0.230 311 R C 2.383 178.628 176.300 -0.092 0.000 1.111 311 R CA 1.208 57.330 56.100 0.036 0.000 0.976 311 R CB -0.132 30.204 30.300 0.060 0.000 0.870 311 R HN -0.044 nan 8.270 nan 0.000 0.445 312 R N 0.801 121.221 120.500 -0.133 0.000 2.062 312 R HA -0.022 4.318 4.340 0.002 0.000 0.231 312 R C 1.536 177.715 176.300 -0.200 0.000 1.136 312 R CA 1.598 57.553 56.100 -0.242 0.000 0.948 312 R CB -0.664 29.527 30.300 -0.183 0.000 0.845 312 R HN 0.206 nan 8.270 nan 0.000 0.430 313 F N -0.828 119.051 119.950 -0.118 0.000 2.722 313 F HA -0.118 4.410 4.527 0.002 0.000 0.298 313 F C 1.994 177.859 175.800 0.109 0.000 1.175 313 F CA -0.151 57.868 58.000 0.031 0.000 1.462 313 F CB 0.026 39.000 39.000 -0.043 0.000 1.111 313 F HN 0.257 nan 8.300 nan 0.000 0.592 314 C N -0.041 119.325 119.300 0.111 0.000 2.495 314 C HA -0.103 4.358 4.460 0.002 0.000 0.275 314 C C 1.539 176.604 174.990 0.125 0.000 1.392 314 C CA 1.028 60.121 59.018 0.125 0.000 1.766 314 C CB -1.491 26.313 27.740 0.108 0.000 1.933 314 C HN 0.627 nan 8.230 nan 0.000 0.519 315 H N -2.113 117.082 119.070 0.208 0.000 2.904 315 H HA 0.536 5.093 4.556 0.002 0.000 0.242 315 H C -0.124 175.289 175.328 0.141 0.000 1.193 315 H CA 0.153 56.288 56.048 0.146 0.000 0.946 315 H CB -0.664 29.161 29.762 0.104 0.000 2.135 315 H HN 0.142 nan 8.280 nan 0.000 0.652 316 S N 0.044 115.831 115.700 0.145 0.000 2.578 316 S HA 0.404 4.875 4.470 0.002 0.000 0.272 316 S C -0.391 174.260 174.600 0.085 0.000 1.145 316 S CA -0.878 57.413 58.200 0.151 0.000 0.835 316 S CB 1.088 64.417 63.200 0.215 0.000 1.104 316 S HN 0.443 nan 8.310 nan 0.000 0.458 317 R N 0.846 121.288 120.500 -0.097 0.000 2.362 317 R HA 0.354 4.694 4.340 0.002 0.000 0.227 317 R C -0.315 175.906 176.300 -0.131 0.000 0.905 317 R CA 0.064 55.901 56.100 -0.438 0.000 1.067 317 R CB 0.732 30.695 30.300 -0.562 0.000 1.078 317 R HN 0.422 nan 8.270 nan 0.000 0.516 318 S N -0.092 115.703 115.700 0.158 0.000 2.521 318 S HA 0.439 4.910 4.470 0.002 0.000 0.295 318 S C -1.171 173.601 174.600 0.286 0.000 1.098 318 S CA -0.796 57.533 58.200 0.214 0.000 0.999 318 S CB 2.539 65.742 63.200 0.005 0.000 1.034 318 S HN 0.191 nan 8.310 nan 0.000 0.483 319 C N 3.315 122.738 119.300 0.204 0.000 2.516 319 C HA 0.671 5.132 4.460 0.002 0.000 0.338 319 C C -0.931 174.065 174.990 0.010 0.000 1.132 319 C CA -0.223 58.796 59.018 0.002 0.000 1.310 319 C CB -0.069 27.467 27.740 -0.340 0.000 1.898 319 C HN 0.735 nan 8.230 nan 0.000 0.452 320 V N 7.638 127.571 119.914 0.030 0.000 2.370 320 V HA 0.498 4.619 4.120 0.002 0.000 0.283 320 V C -0.062 176.027 176.094 -0.009 0.000 1.023 320 V CA -0.176 62.148 62.300 0.040 0.000 0.857 320 V CB 1.429 33.314 31.823 0.103 0.000 0.985 320 V HN 0.731 nan 8.190 nan 0.000 0.443 321 I N 6.233 126.790 120.570 -0.021 0.000 2.355 321 I HA 0.464 4.635 4.170 0.002 0.000 0.288 321 I C -0.344 175.744 176.117 -0.049 0.000 0.999 321 I CA -0.332 60.934 61.300 -0.055 0.000 1.163 321 I CB 1.680 39.635 38.000 -0.076 0.000 1.316 321 I HN 0.414 nan 8.210 nan 0.000 0.454 322 I N 6.855 127.384 120.570 -0.069 0.000 2.353 322 I HA 0.383 4.554 4.170 0.002 0.000 0.293 322 I C -0.522 175.519 176.117 -0.126 0.000 0.992 322 I CA -0.584 60.677 61.300 -0.064 0.000 1.268 322 I CB 1.930 39.903 38.000 -0.045 0.000 1.387 322 I HN 0.259 nan 8.210 nan 0.000 0.478 323 V N 6.875 126.721 119.914 -0.114 0.000 2.567 323 V HA 0.639 4.760 4.120 0.002 0.000 0.298 323 V C -0.072 175.963 176.094 -0.097 0.000 1.047 323 V CA -0.394 61.788 62.300 -0.195 0.000 0.880 323 V CB 1.681 33.359 31.823 -0.242 0.000 1.009 323 V HN 0.819 nan 8.190 nan 0.000 0.429 324 A N 4.554 127.324 122.820 -0.083 0.000 2.425 324 A HA 0.408 4.729 4.320 0.002 0.000 0.249 324 A C 1.158 178.750 177.584 0.014 0.000 1.084 324 A CA 0.400 52.427 52.037 -0.017 0.000 0.781 324 A CB 0.300 19.299 19.000 -0.002 0.000 1.019 324 A HN 1.133 nan 8.150 nan 0.000 0.490 325 E N 2.554 122.760 120.200 0.009 0.000 2.160 325 E HA -0.171 4.180 4.350 0.002 0.000 0.195 325 E C 1.266 177.870 176.600 0.007 0.000 0.991 325 E CA 1.306 57.711 56.400 0.008 0.000 0.810 325 E CB -0.288 29.413 29.700 0.001 0.000 0.742 325 E HN 0.674 nan 8.360 nan 0.000 0.466 326 G N 0.633 109.441 108.800 0.014 0.000 2.920 326 G HA2 0.011 3.972 3.960 0.002 0.000 0.208 326 G HA3 0.011 3.972 3.960 0.002 0.000 0.208 326 G C 0.003 174.887 174.900 -0.026 0.000 1.159 326 G CA -0.451 44.645 45.100 -0.007 0.000 0.784 326 G HN 0.249 nan 8.290 nan 0.000 0.535 327 F N 0.609 120.455 119.950 -0.173 0.000 2.370 327 F HA 0.501 5.029 4.527 0.001 0.000 0.324 327 F C 1.223 176.795 175.800 -0.380 0.000 1.116 327 F CA -0.063 57.789 58.000 -0.247 0.000 1.123 327 F CB 1.382 40.234 39.000 -0.247 0.000 1.238 327 F HN 0.135 nan 8.300 nan 0.000 0.536 328 G N 3.426 111.154 108.800 -1.786 0.000 2.296 328 G HA2 -0.317 3.644 3.960 0.002 0.000 0.282 328 G HA3 -0.317 3.644 3.960 0.002 0.000 0.282 328 G C 0.781 175.255 174.900 -0.710 0.000 1.014 328 G CA 0.657 44.733 45.100 -1.707 0.000 0.812 328 G HN 0.626 nan 8.290 nan 0.000 0.508 329 Q N 0.367 119.916 119.800 -0.419 0.000 2.364 329 Q HA -0.029 4.312 4.340 0.002 0.000 0.207 329 Q C 2.013 177.953 176.000 -0.099 0.000 0.970 329 Q CA 1.570 57.257 55.803 -0.193 0.000 0.888 329 Q CB -0.106 28.542 28.738 -0.149 0.000 0.951 329 Q HN 0.929 nan 8.270 nan 0.000 0.469 330 D N -2.301 118.046 120.400 -0.089 0.000 2.319 330 D HA -0.100 4.541 4.640 0.002 0.000 0.230 330 D C 0.441 176.857 176.300 0.194 0.000 1.094 330 D CA -0.112 53.903 54.000 0.025 0.000 0.856 330 D CB -0.280 40.520 40.800 0.001 0.000 0.915 330 D HN 0.170 nan 8.370 nan 0.000 0.517 331 W N 1.689 122.907 121.300 -0.137 0.000 3.290 331 W HA 0.437 5.098 4.660 0.002 0.000 0.287 331 W C 1.218 177.698 176.519 -0.066 0.000 1.288 331 W CA -0.061 57.226 57.345 -0.098 0.000 1.725 331 W CB 0.675 30.081 29.460 -0.090 0.000 1.103 331 W HN 0.155 nan 8.180 nan 0.000 0.670 332 G N -0.842 108.039 108.800 0.135 0.000 2.364 332 G HA2 0.221 4.182 3.960 0.002 0.000 0.286 332 G HA3 0.221 4.182 3.960 0.002 0.000 0.286 332 G C -0.308 174.609 174.900 0.028 0.000 1.241 332 G CA -1.230 43.911 45.100 0.068 0.000 0.887 332 G HN -0.177 nan 8.290 nan 0.000 0.484 337 G N -0.021 108.589 108.800 -0.316 0.000 2.255 337 G HA2 0.414 4.375 3.960 0.002 0.000 0.216 337 G HA3 0.414 4.375 3.960 0.002 0.000 0.216 337 G C -1.443 173.022 174.900 -0.724 0.000 1.307 337 G CA -0.286 44.501 45.100 -0.522 0.000 1.162 337 G HN 1.323 nan 8.290 nan 0.000 0.494 338 Y N 1.398 121.711 120.300 0.023 0.000 2.536 338 Y HA 0.584 5.135 4.550 0.002 0.000 0.347 338 Y C 0.504 176.423 175.900 0.032 0.000 1.000 338 Y CA -0.268 57.850 58.100 0.029 0.000 1.051 338 Y CB 1.680 40.159 38.460 0.032 0.000 1.259 338 Y HN 0.920 nan 8.280 nan 0.000 0.468 339 D N 0.257 120.769 120.400 0.187 0.000 2.440 339 D HA 0.394 5.035 4.640 0.002 0.000 0.269 339 D C 1.135 177.511 176.300 0.126 0.000 1.249 339 D CA -0.154 53.920 54.000 0.123 0.000 1.055 339 D CB 0.402 41.261 40.800 0.098 0.000 1.104 339 D HN 0.563 nan 8.370 nan 0.000 0.561 340 A N -0.617 122.263 122.820 0.100 0.000 2.019 340 A HA -0.107 4.214 4.320 0.002 0.000 0.219 340 A C 2.023 179.670 177.584 0.103 0.000 1.164 340 A CA 1.445 53.539 52.037 0.096 0.000 0.644 340 A CB -0.829 18.222 19.000 0.085 0.000 0.805 340 A HN 0.415 nan 8.150 nan 0.000 0.449 341 S N -2.000 113.763 115.700 0.105 0.000 2.593 341 S HA 0.362 4.833 4.470 0.002 0.000 0.217 341 S C 1.405 176.061 174.600 0.092 0.000 0.966 341 S CA 0.818 59.081 58.200 0.105 0.000 0.914 341 S CB 0.212 63.472 63.200 0.099 0.000 0.776 341 S HN 1.547 nan 8.310 nan 0.000 0.523 342 G N 1.924 110.782 108.800 0.098 0.000 2.176 342 G HA2 -0.211 3.750 3.960 0.002 0.000 0.232 342 G HA3 -0.211 3.750 3.960 0.002 0.000 0.232 342 G C -0.092 174.880 174.900 0.120 0.000 0.986 342 G CA -0.442 44.693 45.100 0.059 0.000 0.643 342 G HN 0.451 nan 8.290 nan 0.000 0.522 343 N N 0.653 119.448 118.700 0.158 0.000 2.424 343 N HA 0.285 5.026 4.740 0.002 0.000 0.257 343 N C 0.367 176.041 175.510 0.273 0.000 1.250 343 N CA -0.013 53.145 53.050 0.180 0.000 0.946 343 N CB 0.515 39.074 38.487 0.121 0.000 1.175 343 N HN 0.309 nan 8.380 nan 0.000 0.477 344 K N 1.208 121.749 120.400 0.233 0.000 2.401 344 K HA 0.060 4.381 4.320 0.002 0.000 0.278 344 K C 0.223 176.846 176.600 0.037 0.000 1.018 344 K CA 0.093 56.454 56.287 0.123 0.000 0.981 344 K CB 0.689 33.235 32.500 0.076 0.000 0.933 344 K HN 0.276 nan 8.250 nan 0.000 0.477 345 K N 2.437 122.812 120.400 -0.042 0.000 2.319 345 K HA 0.182 4.503 4.320 0.002 0.000 0.265 345 K C -0.152 176.432 176.600 -0.027 0.000 1.000 345 K CA 0.092 56.365 56.287 -0.024 0.000 0.943 345 K CB 0.433 32.902 32.500 -0.052 0.000 0.950 345 K HN 0.342 nan 8.250 nan 0.000 0.485 346 L N 2.836 124.052 121.223 -0.012 0.000 2.371 346 L HA 0.538 4.879 4.340 0.002 0.000 0.262 346 L C -0.121 176.740 176.870 -0.016 0.000 1.006 346 L CA -1.172 53.657 54.840 -0.019 0.000 0.818 346 L CB 1.667 43.721 42.059 -0.009 0.000 1.354 346 L HN 0.582 nan 8.230 nan 0.000 0.415 347 I N -2.337 118.219 120.570 -0.024 0.000 2.488 347 I HA 0.350 4.521 4.170 0.002 0.000 0.299 347 I C -0.186 175.922 176.117 -0.014 0.000 0.984 347 I CA -0.460 60.833 61.300 -0.013 0.000 1.250 347 I CB 1.381 39.377 38.000 -0.008 0.000 1.389 347 I HN 0.502 nan 8.210 nan 0.000 0.488 348 D N 4.798 125.196 120.400 -0.004 0.000 2.441 348 D HA 0.035 4.676 4.640 0.002 0.000 0.243 348 D C 0.875 177.155 176.300 -0.033 0.000 1.257 348 D CA 0.061 54.057 54.000 -0.006 0.000 1.027 348 D CB 0.497 41.303 40.800 0.010 0.000 1.084 348 D HN 0.671 nan 8.370 nan 0.000 0.514 349 I N 3.119 123.663 120.570 -0.044 0.000 2.567 349 I HA -0.088 4.083 4.170 0.002 0.000 0.257 349 I C 2.059 178.112 176.117 -0.108 0.000 1.184 349 I CA 1.189 62.444 61.300 -0.075 0.000 1.451 349 I CB -0.105 37.847 38.000 -0.081 0.000 1.089 349 I HN 0.417 nan 8.210 nan 0.000 0.441 350 G N -0.459 108.275 108.800 -0.110 0.000 2.421 350 G HA2 -0.177 3.784 3.960 0.002 0.000 0.216 350 G HA3 -0.177 3.784 3.960 0.002 0.000 0.216 350 G C 1.642 176.129 174.900 -0.687 0.000 1.171 350 G CA 1.069 46.000 45.100 -0.281 0.000 0.775 350 G HN 0.334 nan 8.290 nan 0.000 0.543 351 V N 1.581 121.236 119.914 -0.431 0.000 2.323 351 V HA -0.100 4.021 4.120 0.002 0.000 0.244 351 V C 2.820 178.810 176.094 -0.173 0.000 1.041 351 V CA 1.051 63.151 62.300 -0.334 0.000 1.025 351 V CB -0.346 31.404 31.823 -0.121 0.000 0.656 351 V HN 0.247 nan 8.190 nan 0.000 0.451 352 I N -0.047 120.479 120.570 -0.073 0.000 2.127 352 I HA -0.245 3.926 4.170 0.002 0.000 0.241 352 I C 2.463 178.631 176.117 0.084 0.000 1.075 352 I CA 1.756 63.079 61.300 0.039 0.000 1.334 352 I CB -1.405 36.666 38.000 0.118 0.000 1.040 352 I HN 0.329 nan 8.210 nan 0.000 0.405 353 L N 0.759 122.015 121.223 0.054 0.000 2.042 353 L HA -0.189 4.152 4.340 0.002 0.000 0.210 353 L C 2.482 179.372 176.870 0.032 0.000 1.076 353 L CA 2.114 57.020 54.840 0.111 0.000 0.749 353 L CB -1.063 40.996 42.059 0.000 0.000 0.893 353 L HN 0.179 nan 8.230 nan 0.000 0.432 354 T N -0.449 114.047 114.554 -0.097 0.000 2.746 354 T HA -0.182 4.169 4.350 0.002 0.000 0.267 354 T C 1.691 176.389 174.700 -0.002 0.000 1.039 354 T CA 1.771 63.824 62.100 -0.079 0.000 1.142 354 T CB -0.224 68.516 68.868 -0.214 0.000 0.866 354 T HN 0.500 nan 8.240 nan 0.000 0.444 355 E N 0.652 120.850 120.200 -0.003 0.000 2.051 355 E HA -0.121 4.230 4.350 0.002 0.000 0.192 355 E C 2.434 179.075 176.600 0.067 0.000 0.991 355 E CA 0.762 57.182 56.400 0.033 0.000 0.799 355 E CB -0.010 29.706 29.700 0.027 0.000 0.748 355 E HN 0.219 nan 8.360 nan 0.000 0.449 356 K N 0.632 121.086 120.400 0.089 0.000 2.063 356 K HA -0.119 4.202 4.320 0.002 0.000 0.208 356 K C 2.219 178.898 176.600 0.132 0.000 1.048 356 K CA 0.767 57.115 56.287 0.102 0.000 0.928 356 K CB -0.730 31.842 32.500 0.120 0.000 0.713 356 K HN 0.073 nan 8.250 nan 0.000 0.442 357 V N 1.466 121.454 119.914 0.122 0.000 2.358 357 V HA -0.205 3.916 4.120 0.002 0.000 0.246 357 V C 2.242 178.451 176.094 0.192 0.000 1.047 357 V CA 1.645 64.037 62.300 0.153 0.000 1.035 357 V CB -0.369 31.508 31.823 0.091 0.000 0.658 357 V HN 0.316 nan 8.190 nan 0.000 0.452 358 K N -0.007 120.471 120.400 0.129 0.000 2.211 358 K HA -0.022 4.299 4.320 0.002 0.000 0.203 358 K C 2.231 178.893 176.600 0.104 0.000 1.050 358 K CA 1.221 57.574 56.287 0.109 0.000 0.945 358 K CB -0.273 32.273 32.500 0.077 0.000 0.732 358 K HN 0.487 nan 8.250 nan 0.000 0.451 359 A N 0.785 123.674 122.820 0.114 0.000 1.872 359 A HA -0.122 4.199 4.320 0.002 0.000 0.214 359 A C 1.948 179.603 177.584 0.119 0.000 1.187 359 A CA 0.850 52.944 52.037 0.095 0.000 0.614 359 A CB -0.617 18.434 19.000 0.086 0.000 0.826 359 A HN 0.369 nan 8.150 nan 0.000 0.442 360 F N 0.761 120.732 119.950 0.036 0.000 2.102 360 F HA -0.130 4.398 4.527 0.002 0.000 0.298 360 F C 1.775 177.627 175.800 0.088 0.000 1.105 360 F CA 1.777 59.806 58.000 0.048 0.000 1.239 360 F CB -0.156 38.869 39.000 0.042 0.000 0.991 360 F HN 0.119 nan 8.300 nan 0.000 0.474 361 L N 0.326 121.556 121.223 0.012 0.000 2.291 361 L HA -0.151 4.190 4.340 0.002 0.000 0.214 361 L C 2.540 179.381 176.870 -0.047 0.000 1.120 361 L CA 1.012 55.827 54.840 -0.041 0.000 0.799 361 L CB -0.717 41.421 42.059 0.132 0.000 0.925 361 L HN 0.183 nan 8.230 nan 0.000 0.446 362 K N 1.214 121.598 120.400 -0.026 0.000 1.984 362 K HA -0.147 4.174 4.320 0.002 0.000 0.209 362 K C 1.915 178.473 176.600 -0.070 0.000 1.046 362 K CA 1.460 57.733 56.287 -0.023 0.000 0.934 362 K CB -0.114 32.388 32.500 0.003 0.000 0.717 362 K HN 0.232 nan 8.250 nan 0.000 0.438 363 A N 1.244 124.006 122.820 -0.097 0.000 2.259 363 A HA -0.068 4.253 4.320 0.002 0.000 0.212 363 A C 0.637 178.111 177.584 -0.184 0.000 1.178 363 A CA 0.924 52.892 52.037 -0.115 0.000 0.734 363 A CB -0.260 18.689 19.000 -0.085 0.000 0.774 363 A HN 0.447 nan 8.150 nan 0.000 0.481 364 N N -1.246 117.314 118.700 -0.235 0.000 2.387 364 N HA 0.046 4.787 4.740 0.002 0.000 0.259 364 N C 0.636 176.011 175.510 -0.226 0.000 1.369 364 N CA -0.116 52.761 53.050 -0.290 0.000 0.867 364 N CB 0.716 38.922 38.487 -0.469 0.000 1.341 364 N HN 0.223 nan 8.380 nan 0.000 0.495 365 K N 0.994 121.315 120.400 -0.132 0.000 2.286 365 K HA 0.040 4.361 4.320 0.002 0.000 0.203 365 K C 1.632 178.157 176.600 -0.125 0.000 1.045 365 K CA 1.250 57.488 56.287 -0.081 0.000 0.935 365 K CB 0.058 32.527 32.500 -0.051 0.000 0.737 365 K HN -0.019 nan 8.250 nan 0.000 0.460 366 S N -0.507 115.089 115.700 -0.172 0.000 2.395 366 S HA -0.048 4.423 4.470 0.002 0.000 0.225 366 S C 1.836 176.275 174.600 -0.268 0.000 1.027 366 S CA 1.012 59.106 58.200 -0.175 0.000 0.965 366 S CB -0.152 62.959 63.200 -0.148 0.000 0.812 366 S HN 0.371 nan 8.310 nan 0.000 0.482 367 R N 0.108 120.332 120.500 -0.461 0.000 2.148 367 R HA -0.015 4.326 4.340 0.002 0.000 0.223 367 R C -0.684 175.084 176.300 -0.887 0.000 1.088 367 R CA 0.953 56.623 56.100 -0.716 0.000 0.985 367 R CB 0.098 29.789 30.300 -1.014 0.000 0.880 367 R HN 0.315 nan 8.270 nan 0.000 0.451 368 Y N 0.220 120.322 120.300 -0.331 0.000 2.332 368 Y HA 0.340 4.891 4.550 0.002 0.000 0.326 368 Y C -1.769 174.017 175.900 -0.191 0.000 0.978 368 Y CA -3.439 54.368 58.100 -0.487 0.000 1.205 368 Y CB 1.676 39.719 38.460 -0.695 0.000 1.131 368 Y HN -0.056 nan 8.280 nan 0.000 0.462 369 P HA -0.170 nan 4.420 nan 0.000 0.211 369 P C -0.464 176.881 177.300 0.074 0.000 1.181 369 P CA 1.576 64.711 63.100 0.057 0.000 0.929 369 P CB 0.576 32.326 31.700 0.084 0.000 0.789 370 D N -1.110 119.364 120.400 0.124 0.000 2.299 370 D HA 0.505 5.145 4.640 0.002 0.000 0.243 370 D C -0.358 176.016 176.300 0.124 0.000 0.982 370 D CA -0.393 53.663 54.000 0.093 0.000 0.924 370 D CB 1.480 42.316 40.800 0.061 0.000 1.238 370 D HN 0.110 nan 8.370 nan 0.000 0.484 371 S N -0.754 114.996 115.700 0.083 0.000 2.535 371 S HA 0.743 5.214 4.470 0.002 0.000 0.272 371 S C -1.263 173.382 174.600 0.076 0.000 1.149 371 S CA -0.806 57.445 58.200 0.085 0.000 0.888 371 S CB 1.430 64.679 63.200 0.083 0.000 1.110 371 S HN 0.274 nan 8.310 nan 0.000 0.463 372 T N 1.784 116.389 114.554 0.085 0.000 2.921 372 T HA 0.636 4.986 4.350 0.002 0.000 0.297 372 T C -1.030 173.731 174.700 0.102 0.000 1.013 372 T CA -0.670 61.476 62.100 0.077 0.000 0.990 372 T CB 1.587 70.485 68.868 0.050 0.000 1.023 372 T HN 0.738 nan 8.240 nan 0.000 0.447 373 V N 4.047 124.019 119.914 0.096 0.000 2.409 373 V HA 0.494 4.615 4.120 0.002 0.000 0.291 373 V C -0.371 175.783 176.094 0.099 0.000 1.020 373 V CA -0.859 61.503 62.300 0.104 0.000 0.848 373 V CB 1.577 33.462 31.823 0.103 0.000 0.990 373 V HN 0.722 nan 8.190 nan 0.000 0.430 374 K N 4.729 125.191 120.400 0.102 0.000 2.323 374 K HA 0.450 4.771 4.320 0.002 0.000 0.259 374 K C -1.338 175.357 176.600 0.159 0.000 0.947 374 K CA -0.638 55.712 56.287 0.106 0.000 0.819 374 K CB 2.810 35.348 32.500 0.063 0.000 1.109 374 K HN 0.756 nan 8.250 nan 0.000 0.429 375 Y N 4.349 124.662 120.300 0.021 0.000 2.331 375 Y HA 0.331 4.882 4.550 0.001 0.000 0.338 375 Y C -0.748 175.158 175.900 0.010 0.000 0.976 375 Y CA -1.176 56.933 58.100 0.014 0.000 1.137 375 Y CB 0.798 39.269 38.460 0.017 0.000 1.172 375 Y HN 0.378 nan 8.280 nan 0.000 0.478 376 I N 6.040 126.376 120.570 -0.390 0.000 2.378 376 I HA 0.212 4.383 4.170 0.002 0.000 0.291 376 I C -0.889 174.855 176.117 -0.622 0.000 0.992 376 I CA -0.668 60.371 61.300 -0.434 0.000 1.154 376 I CB 1.443 39.340 38.000 -0.172 0.000 1.315 376 I HN 0.661 nan 8.210 nan 0.000 0.448 377 D N 8.956 129.009 120.400 -0.579 0.000 2.446 377 D HA 0.382 5.022 4.640 0.002 0.000 0.251 377 D C -1.922 174.257 176.300 -0.203 0.000 1.137 377 D CA -1.524 52.246 54.000 -0.383 0.000 0.890 377 D CB 1.777 42.366 40.800 -0.352 0.000 1.071 377 D HN 0.276 nan 8.370 nan 0.000 0.528 378 P HA 0.155 nan 4.420 nan 0.000 0.254 378 P C 0.771 178.017 177.300 -0.089 0.000 1.494 378 P CA -0.221 62.825 63.100 -0.090 0.000 0.961 378 P CB 0.594 32.251 31.700 -0.072 0.000 1.493 379 S N 0.396 116.000 115.700 -0.158 0.000 2.369 379 S HA -0.205 4.266 4.470 0.002 0.000 0.225 379 S C 1.516 176.008 174.600 -0.179 0.000 1.043 379 S CA 1.541 59.603 58.200 -0.230 0.000 1.074 379 S CB -0.988 61.959 63.200 -0.422 0.000 0.962 379 S HN 0.235 nan 8.310 nan 0.000 0.433 380 Y N 1.180 121.479 120.300 -0.002 0.000 2.293 380 Y HA 0.105 4.656 4.550 0.001 0.000 0.291 380 Y C 2.294 178.198 175.900 0.007 0.000 1.137 380 Y CA 0.468 58.573 58.100 0.008 0.000 1.202 380 Y CB -0.621 37.844 38.460 0.008 0.000 0.990 380 Y HN 0.240 nan 8.280 nan 0.000 0.537 381 M N -1.280 118.396 119.600 0.128 0.000 2.492 381 M HA -0.080 4.401 4.480 0.002 0.000 0.262 381 M C 1.583 177.909 176.300 0.045 0.000 1.090 381 M CA 1.306 56.651 55.300 0.074 0.000 1.110 381 M CB -0.155 32.470 32.600 0.041 0.000 1.407 381 M HN 0.256 nan 8.290 nan 0.000 0.470 382 I N -0.683 119.903 120.570 0.027 0.000 2.731 382 I HA -0.119 4.052 4.170 0.002 0.000 0.260 382 I C 2.318 178.456 176.117 0.034 0.000 1.138 382 I CA 0.691 61.995 61.300 0.007 0.000 1.461 382 I CB -0.091 37.891 38.000 -0.031 0.000 1.128 382 I HN 0.188 nan 8.210 nan 0.000 0.438 383 R N 0.917 121.453 120.500 0.059 0.000 2.090 383 R HA 0.043 4.384 4.340 0.002 0.000 0.228 383 R C 1.947 178.316 176.300 0.114 0.000 1.110 383 R CA 1.312 57.466 56.100 0.090 0.000 0.973 383 R CB -0.218 30.154 30.300 0.120 0.000 0.869 383 R HN 0.250 nan 8.270 nan 0.000 0.440 384 A N -0.021 122.873 122.820 0.124 0.000 2.307 384 A HA 0.075 4.396 4.320 0.002 0.000 0.218 384 A C 0.449 178.090 177.584 0.094 0.000 1.228 384 A CA -0.379 51.725 52.037 0.113 0.000 0.857 384 A CB -0.257 18.808 19.000 0.108 0.000 0.897 384 A HN 0.382 nan 8.150 nan 0.000 0.495 385 C N 0.930 120.279 119.300 0.082 0.000 2.652 385 C HA 0.513 4.974 4.460 0.002 0.000 0.412 385 C C -2.411 172.622 174.990 0.073 0.000 1.294 385 C CA -1.634 57.422 59.018 0.063 0.000 2.127 385 C CB 0.308 28.075 27.740 0.045 0.000 2.691 385 C HN 0.358 nan 8.230 nan 0.000 0.615 386 P HA 0.328 nan 4.420 nan 0.000 0.276 386 P C -2.504 174.832 177.300 0.060 0.000 1.244 386 P CA -0.874 62.257 63.100 0.052 0.000 0.801 386 P CB 0.357 32.054 31.700 -0.005 0.000 1.006 387 P HA 0.053 nan 4.420 nan 0.000 0.274 387 P C -0.409 176.934 177.300 0.072 0.000 1.231 387 P CA -0.095 63.066 63.100 0.102 0.000 0.790 387 P CB 0.533 32.320 31.700 0.146 0.000 0.951 388 S N 0.733 116.477 115.700 0.074 0.000 2.600 388 S HA 0.305 4.776 4.470 0.002 0.000 0.265 388 S C 1.623 176.266 174.600 0.072 0.000 1.325 388 S CA -0.062 58.170 58.200 0.053 0.000 1.002 388 S CB 0.229 63.458 63.200 0.048 0.000 0.921 388 S HN 0.567 nan 8.310 nan 0.000 0.554 389 A N 1.401 124.255 122.820 0.055 0.000 1.978 389 A HA -0.142 4.179 4.320 0.002 0.000 0.220 389 A C 2.090 179.729 177.584 0.092 0.000 1.170 389 A CA 1.477 53.555 52.037 0.069 0.000 0.636 389 A CB -1.026 18.001 19.000 0.046 0.000 0.810 389 A HN 0.888 nan 8.150 nan 0.000 0.448 390 N N -0.236 118.517 118.700 0.089 0.000 2.331 390 N HA -0.116 4.625 4.740 0.002 0.000 0.180 390 N C 0.788 176.396 175.510 0.163 0.000 1.019 390 N CA 1.270 54.385 53.050 0.108 0.000 0.881 390 N CB -0.171 38.362 38.487 0.077 0.000 0.972 390 N HN 0.416 nan 8.380 nan 0.000 0.435 391 D N 0.884 121.384 120.400 0.168 0.000 2.194 391 D HA 0.044 4.685 4.640 0.002 0.000 0.204 391 D C 1.812 178.265 176.300 0.256 0.000 0.964 391 D CA 0.295 54.445 54.000 0.250 0.000 0.846 391 D CB 0.076 41.014 40.800 0.229 0.000 0.962 391 D HN 0.148 nan 8.370 nan 0.000 0.490 392 A N 0.851 123.777 122.820 0.177 0.000 1.902 392 A HA -0.146 4.175 4.320 0.002 0.000 0.217 392 A C 2.122 179.774 177.584 0.114 0.000 1.181 392 A CA 0.937 53.057 52.037 0.138 0.000 0.623 392 A CB -0.597 18.490 19.000 0.146 0.000 0.818 392 A HN 0.266 nan 8.150 nan 0.000 0.443 393 L N -1.438 119.869 121.223 0.140 0.000 2.017 393 L HA -0.054 4.287 4.340 0.002 0.000 0.208 393 L C 2.176 179.145 176.870 0.164 0.000 1.073 393 L CA 2.230 57.145 54.840 0.125 0.000 0.745 393 L CB -0.901 41.240 42.059 0.136 0.000 0.894 393 L HN 0.434 nan 8.230 nan 0.000 0.432 394 F N -0.574 119.433 119.950 0.096 0.000 2.102 394 F HA -0.270 4.258 4.527 0.001 0.000 0.298 394 F C 2.521 178.379 175.800 0.096 0.000 1.105 394 F CA 1.948 60.037 58.000 0.147 0.000 1.239 394 F CB -0.457 38.655 39.000 0.185 0.000 0.991 394 F HN 0.183 nan 8.300 nan 0.000 0.474 395 C N 0.564 119.906 119.300 0.069 0.000 2.413 395 C HA -0.170 4.291 4.460 0.002 0.000 0.276 395 C C 3.150 177.993 174.990 -0.245 0.000 1.248 395 C CA 1.218 60.136 59.018 -0.168 0.000 1.742 395 C CB -1.788 25.870 27.740 -0.136 0.000 2.017 395 C HN 0.652 nan 8.230 nan 0.000 0.481 396 A N -0.159 122.567 122.820 -0.156 0.000 1.933 396 A HA -0.171 4.150 4.320 0.002 0.000 0.218 396 A C 2.188 179.633 177.584 -0.231 0.000 1.175 396 A CA 2.488 54.416 52.037 -0.181 0.000 0.628 396 A CB -0.932 17.998 19.000 -0.116 0.000 0.814 396 A HN 0.583 nan 8.150 nan 0.000 0.444 397 T N 0.031 114.443 114.554 -0.238 0.000 2.896 397 T HA 0.043 4.393 4.350 0.002 0.000 0.263 397 T C 1.818 176.197 174.700 -0.535 0.000 1.050 397 T CA 0.919 62.813 62.100 -0.344 0.000 1.140 397 T CB -0.242 68.462 68.868 -0.273 0.000 0.877 397 T HN 0.313 nan 8.240 nan 0.000 0.457 398 L N 0.753 121.657 121.223 -0.533 0.000 2.017 398 L HA -0.117 4.224 4.340 0.002 0.000 0.208 398 L C 2.981 179.652 176.870 -0.332 0.000 1.073 398 L CA 1.527 56.102 54.840 -0.441 0.000 0.745 398 L CB -0.657 41.168 42.059 -0.390 0.000 0.894 398 L HN 0.273 nan 8.230 nan 0.000 0.432 399 A N -0.903 121.702 122.820 -0.358 0.000 1.930 399 A HA -0.180 4.141 4.320 0.002 0.000 0.217 399 A C 2.257 179.595 177.584 -0.410 0.000 1.175 399 A CA 2.136 53.935 52.037 -0.396 0.000 0.627 399 A CB -0.763 18.000 19.000 -0.395 0.000 0.815 399 A HN 0.401 nan 8.150 nan 0.000 0.443 400 T N 0.479 114.820 114.554 -0.356 0.000 2.746 400 T HA -0.063 4.288 4.350 0.002 0.000 0.267 400 T C 1.761 176.237 174.700 -0.373 0.000 1.039 400 T CA 1.438 63.322 62.100 -0.359 0.000 1.142 400 T CB -0.334 68.375 68.868 -0.264 0.000 0.866 400 T HN 0.369 nan 8.240 nan 0.000 0.444 401 L N 0.578 121.651 121.223 -0.249 0.000 2.156 401 L HA 0.026 4.366 4.340 0.002 0.000 0.208 401 L C 2.980 179.775 176.870 -0.125 0.000 1.095 401 L CA 0.816 55.603 54.840 -0.088 0.000 0.770 401 L CB -0.593 41.373 42.059 -0.156 0.000 0.914 401 L HN 0.238 nan 8.230 nan 0.000 0.439 402 A N -0.257 122.404 122.820 -0.264 0.000 1.898 402 A HA -0.123 4.198 4.320 0.002 0.000 0.216 402 A C 2.311 179.572 177.584 -0.538 0.000 1.181 402 A CA 1.499 53.224 52.037 -0.520 0.000 0.620 402 A CB -0.669 18.091 19.000 -0.399 0.000 0.819 402 A HN 0.175 nan 8.150 nan 0.000 0.442 403 V N -0.255 119.414 119.914 -0.408 0.000 2.427 403 V HA -0.218 3.903 4.120 0.002 0.000 0.248 403 V C 2.449 178.425 176.094 -0.198 0.000 1.051 403 V CA 1.970 64.132 62.300 -0.230 0.000 1.048 403 V CB -1.026 30.620 31.823 -0.295 0.000 0.666 403 V HN 0.621 nan 8.190 nan 0.000 0.456 404 H N 0.237 119.262 119.070 -0.075 0.000 2.293 404 H HA -0.097 4.460 4.556 0.002 0.000 0.300 404 H C 2.471 177.786 175.328 -0.022 0.000 1.082 404 H CA 1.689 57.754 56.048 0.028 0.000 1.308 404 H CB -0.176 29.633 29.762 0.078 0.000 1.375 404 H HN 0.403 nan 8.280 nan 0.000 0.495 405 E N 0.453 120.703 120.200 0.082 0.000 2.106 405 E HA -0.053 4.298 4.350 0.002 0.000 0.192 405 E C 2.328 178.966 176.600 0.063 0.000 0.984 405 E CA 0.820 57.278 56.400 0.097 0.000 0.806 405 E CB -0.191 29.640 29.700 0.217 0.000 0.750 405 E HN 0.412 nan 8.360 nan 0.000 0.458 406 A N 0.812 123.559 122.820 -0.121 0.000 1.968 406 A HA -0.081 4.240 4.320 0.002 0.000 0.217 406 A C 2.127 179.776 177.584 0.109 0.000 1.169 406 A CA 0.907 52.927 52.037 -0.027 0.000 0.638 406 A CB -0.220 18.623 19.000 -0.261 0.000 0.812 406 A HN 0.093 nan 8.150 nan 0.000 0.446 407 M N -0.295 119.307 119.600 0.003 0.000 2.296 407 M HA -0.027 4.453 4.480 0.002 0.000 0.265 407 M C 1.986 178.381 176.300 0.159 0.000 1.064 407 M CA 1.292 56.615 55.300 0.038 0.000 1.109 407 M CB -1.208 31.124 32.600 -0.447 0.000 1.396 407 M HN 0.446 nan 8.290 nan 0.000 0.430 408 A N -0.713 122.178 122.820 0.119 0.000 2.327 408 A HA 0.459 4.780 4.320 0.002 0.000 0.228 408 A C 1.553 179.187 177.584 0.083 0.000 1.275 408 A CA 0.684 52.794 52.037 0.123 0.000 0.875 408 A CB -0.955 18.119 19.000 0.122 0.000 0.925 408 A HN 0.648 nan 8.150 nan 0.000 0.493 409 G N -1.778 107.060 108.800 0.064 0.000 2.179 409 G HA2 0.041 4.002 3.960 0.002 0.000 0.260 409 G HA3 0.041 4.002 3.960 0.002 0.000 0.260 409 G C 0.497 175.380 174.900 -0.027 0.000 0.977 409 G CA 0.228 45.260 45.100 -0.114 0.000 0.641 409 G HN 1.683 nan 8.290 nan 0.000 0.533 410 A N -0.250 122.635 122.820 0.110 0.000 2.477 410 A HA 0.704 5.025 4.320 0.002 0.000 0.246 410 A C 0.561 178.267 177.584 0.202 0.000 1.078 410 A CA 1.529 53.670 52.037 0.173 0.000 0.770 410 A CB 0.701 19.901 19.000 0.333 0.000 1.011 410 A HN 1.340 nan 8.150 nan 0.000 0.494 411 T N 0.323 114.930 114.554 0.087 0.000 2.868 411 T HA 0.551 4.902 4.350 0.002 0.000 0.306 411 T C 0.611 175.292 174.700 -0.032 0.000 1.224 411 T CA 0.854 62.983 62.100 0.048 0.000 1.012 411 T CB 1.044 69.926 68.868 0.023 0.000 1.221 411 T HN 2.425 nan 8.240 nan 0.000 0.499 412 G N 1.093 109.861 108.800 -0.054 0.000 2.179 412 G HA2 -0.217 3.744 3.960 0.002 0.000 0.257 412 G HA3 -0.217 3.744 3.960 0.002 0.000 0.257 412 G C 0.525 175.342 174.900 -0.139 0.000 1.010 412 G CA 0.586 45.637 45.100 -0.081 0.000 0.736 412 G HN 1.629 nan 8.290 nan 0.000 0.513 413 C N -1.357 117.796 119.300 -0.245 0.000 3.213 413 C HA 0.941 5.402 4.460 0.002 0.000 0.319 413 C C 0.219 174.859 174.990 -0.583 0.000 1.386 413 C CA -1.233 57.579 59.018 -0.343 0.000 1.494 413 C CB 1.579 29.138 27.740 -0.301 0.000 1.905 413 C HN 1.217 nan 8.230 nan 0.000 0.456 414 I N -0.665 119.617 120.570 -0.479 0.000 2.740 414 I HA 0.749 4.920 4.170 0.002 0.000 0.303 414 I C -0.754 175.189 176.117 -0.290 0.000 1.044 414 I CA -0.888 60.157 61.300 -0.425 0.000 1.064 414 I CB 1.682 39.571 38.000 -0.185 0.000 1.249 414 I HN 0.835 nan 8.210 nan 0.000 0.433 415 I N 3.960 124.512 120.570 -0.029 0.000 2.342 415 I HA 0.758 4.929 4.170 0.002 0.000 0.291 415 I C -0.008 176.220 176.117 0.185 0.000 1.010 415 I CA 0.326 61.756 61.300 0.217 0.000 1.308 415 I CB 0.818 39.086 38.000 0.447 0.000 1.400 415 I HN 0.901 nan 8.210 nan 0.000 0.488 416 A N 7.846 130.778 122.820 0.187 0.000 2.483 416 A HA 0.823 5.144 4.320 0.002 0.000 0.286 416 A C -1.046 176.659 177.584 0.202 0.000 1.207 416 A CA -0.831 51.324 52.037 0.196 0.000 0.764 416 A CB 1.746 20.835 19.000 0.149 0.000 1.341 416 A HN 0.670 nan 8.150 nan 0.000 0.428 417 M N 1.195 120.878 119.600 0.139 0.000 2.151 417 M HA 0.444 4.925 4.480 0.002 0.000 0.290 417 M C -1.044 175.202 176.300 -0.090 0.000 0.965 417 M CA -0.208 55.077 55.300 -0.026 0.000 0.930 417 M CB 1.478 34.056 32.600 -0.036 0.000 1.560 417 M HN 0.877 nan 8.290 nan 0.000 0.438 418 R N 2.350 122.793 120.500 -0.095 0.000 2.686 418 R HA 0.422 4.763 4.340 0.002 0.000 0.283 418 R C -0.714 175.606 176.300 0.033 0.000 0.978 418 R CA -0.185 55.767 56.100 -0.247 0.000 0.897 418 R CB 1.019 31.150 30.300 -0.281 0.000 1.192 418 R HN 0.903 nan 8.270 nan 0.000 0.457 419 H N 2.081 121.384 119.070 0.388 0.000 2.655 419 H HA -0.236 4.321 4.556 0.002 0.000 0.313 419 H C -0.015 175.332 175.328 0.031 0.000 1.141 419 H CA 1.059 57.181 56.048 0.124 0.000 1.138 419 H CB -1.123 28.683 29.762 0.074 0.000 1.446 419 H HN 0.887 nan 8.280 nan 0.000 0.415 420 N N -0.844 117.890 118.700 0.056 0.000 2.782 420 N HA -0.199 4.542 4.740 0.002 0.000 0.251 420 N C -1.416 174.080 175.510 -0.025 0.000 1.101 420 N CA 1.407 54.452 53.050 -0.007 0.000 0.764 420 N CB -0.598 37.897 38.487 0.014 0.000 1.122 420 N HN 0.748 nan 8.380 nan 0.000 0.561 421 N N -0.926 117.749 118.700 -0.043 0.000 2.242 421 N HA 0.369 5.109 4.740 0.002 0.000 0.292 421 N C -1.554 173.901 175.510 -0.092 0.000 1.125 421 N CA -0.542 52.498 53.050 -0.017 0.000 0.783 421 N CB 0.669 39.212 38.487 0.093 0.000 1.558 421 N HN 0.090 nan 8.380 nan 0.000 0.472 422 Y N 1.650 122.020 120.300 0.118 0.000 2.336 422 Y HA 0.439 4.990 4.550 0.001 0.000 0.335 422 Y C 0.589 176.557 175.900 0.114 0.000 1.046 422 Y CA -0.475 57.694 58.100 0.114 0.000 1.198 422 Y CB 0.326 38.837 38.460 0.085 0.000 1.182 422 Y HN 0.345 nan 8.280 nan 0.000 0.502 423 I N 0.574 121.290 120.570 0.242 0.000 3.108 423 I HA 0.675 4.846 4.170 0.002 0.000 0.312 423 I C -1.507 174.713 176.117 0.172 0.000 1.095 423 I CA -1.379 60.036 61.300 0.193 0.000 1.000 423 I CB 2.439 40.551 38.000 0.188 0.000 1.229 423 I HN 0.324 nan 8.210 nan 0.000 0.454 424 L N 3.239 124.539 121.223 0.128 0.000 2.313 424 L HA 0.672 5.013 4.340 0.002 0.000 0.283 424 L C -0.968 175.907 176.870 0.009 0.000 1.013 424 L CA -0.949 53.932 54.840 0.068 0.000 0.816 424 L CB 1.927 44.040 42.059 0.090 0.000 1.236 424 L HN 0.386 nan 8.230 nan 0.000 0.419 425 V N 3.918 123.775 119.914 -0.094 0.000 2.531 425 V HA 0.382 4.503 4.120 0.002 0.000 0.301 425 V C -2.324 173.653 176.094 -0.195 0.000 1.034 425 V CA -1.910 60.296 62.300 -0.157 0.000 0.865 425 V CB 2.157 33.772 31.823 -0.347 0.000 0.995 425 V HN 0.567 nan 8.190 nan 0.000 0.424 426 P HA 0.269 nan 4.420 nan 0.000 0.268 426 P C 1.117 178.321 177.300 -0.160 0.000 1.205 426 P CA 0.068 63.087 63.100 -0.134 0.000 0.771 426 P CB 0.751 32.400 31.700 -0.086 0.000 0.858 427 I N 1.919 122.402 120.570 -0.145 0.000 2.264 427 I HA -0.307 3.864 4.170 0.002 0.000 0.248 427 I C 2.047 178.102 176.117 -0.103 0.000 1.111 427 I CA 1.705 62.928 61.300 -0.128 0.000 1.382 427 I CB -0.490 37.453 38.000 -0.097 0.000 1.060 427 I HN 0.466 nan 8.210 nan 0.000 0.418 428 K N 0.337 120.687 120.400 -0.083 0.000 2.103 428 K HA -0.164 4.157 4.320 0.002 0.000 0.207 428 K C 2.058 178.622 176.600 -0.061 0.000 1.048 428 K CA 1.383 57.632 56.287 -0.062 0.000 0.930 428 K CB -0.170 32.300 32.500 -0.052 0.000 0.716 428 K HN 0.206 nan 8.250 nan 0.000 0.444 429 V N 0.926 120.791 119.914 -0.082 0.000 2.346 429 V HA -0.171 3.950 4.120 0.002 0.000 0.244 429 V C 2.292 178.333 176.094 -0.089 0.000 1.037 429 V CA 1.821 64.081 62.300 -0.066 0.000 1.029 429 V CB -0.584 31.194 31.823 -0.075 0.000 0.663 429 V HN 0.324 nan 8.190 nan 0.000 0.454 430 A N 0.822 123.506 122.820 -0.226 0.000 1.986 430 A HA -0.233 4.088 4.320 0.002 0.000 0.220 430 A C 2.262 179.803 177.584 -0.072 0.000 1.171 430 A CA 2.456 54.313 52.037 -0.301 0.000 0.640 430 A CB -0.809 17.976 19.000 -0.359 0.000 0.811 430 A HN 0.656 nan 8.150 nan 0.000 0.451 431 T N -4.718 109.806 114.554 -0.050 0.000 3.122 431 T HA 0.262 4.613 4.350 0.002 0.000 0.250 431 T C 1.277 175.976 174.700 -0.001 0.000 1.067 431 T CA 0.854 62.945 62.100 -0.014 0.000 0.966 431 T CB 0.364 69.217 68.868 -0.025 0.000 1.002 431 T HN 0.182 nan 8.240 nan 0.000 0.542 432 S N 0.706 116.413 115.700 0.012 0.000 2.506 432 S HA 0.357 4.828 4.470 0.002 0.000 0.219 432 S C 0.670 175.289 174.600 0.032 0.000 1.031 432 S CA -0.066 58.142 58.200 0.013 0.000 0.911 432 S CB 0.548 63.753 63.200 0.008 0.000 0.812 432 S HN 0.660 nan 8.310 nan 0.000 0.497 433 V N 0.263 120.235 119.914 0.097 0.000 2.815 433 V HA 0.756 4.877 4.120 0.002 0.000 0.314 433 V C -0.969 175.200 176.094 0.125 0.000 1.064 433 V CA -1.051 61.319 62.300 0.118 0.000 0.952 433 V CB 1.809 33.757 31.823 0.209 0.000 1.020 433 V HN -0.022 nan 8.190 nan 0.000 0.439 434 R N 2.106 122.636 120.500 0.050 0.000 2.621 434 R HA 0.540 4.880 4.340 0.002 0.000 0.292 434 R C -0.895 175.416 176.300 0.018 0.000 0.969 434 R CA -0.807 55.318 56.100 0.041 0.000 0.887 434 R CB 2.361 32.656 30.300 -0.007 0.000 1.180 434 R HN 0.745 nan 8.270 nan 0.000 0.450 435 R N 2.179 122.698 120.500 0.031 0.000 2.202 435 R HA 0.410 4.751 4.340 0.002 0.000 0.334 435 R C -0.811 175.630 176.300 0.236 0.000 1.036 435 R CA -0.306 55.820 56.100 0.043 0.000 0.878 435 R CB 0.942 31.200 30.300 -0.070 0.000 1.067 435 R HN 0.298 nan 8.270 nan 0.000 0.457 436 V N 4.896 124.920 119.914 0.184 0.000 3.001 436 V HA 0.376 4.497 4.120 0.002 0.000 0.314 436 V C 0.221 176.285 176.094 -0.050 0.000 1.099 436 V CA -0.996 61.327 62.300 0.038 0.000 0.989 436 V CB 2.663 34.465 31.823 -0.035 0.000 1.040 436 V HN 0.651 nan 8.190 nan 0.000 0.434 437 L N 2.467 123.424 121.223 -0.443 0.000 2.490 437 L HA 0.167 4.508 4.340 0.002 0.000 0.274 437 L C 0.024 176.784 176.870 -0.183 0.000 1.201 437 L CA 0.267 54.871 54.840 -0.393 0.000 0.869 437 L CB 0.272 41.988 42.059 -0.572 0.000 1.123 437 L HN 0.623 nan 8.230 nan 0.000 0.484 438 D N 3.759 124.130 120.400 -0.050 0.000 2.428 438 D HA 0.144 4.785 4.640 0.002 0.000 0.221 438 D C 1.035 177.327 176.300 -0.013 0.000 1.123 438 D CA -0.207 53.781 54.000 -0.020 0.000 0.869 438 D CB 1.019 41.842 40.800 0.039 0.000 1.032 438 D HN 0.375 nan 8.370 nan 0.000 0.506 439 L N 2.786 123.949 121.223 -0.100 0.000 2.447 439 L HA -0.109 4.232 4.340 0.002 0.000 0.225 439 L C 1.486 178.479 176.870 0.204 0.000 1.148 439 L CA 0.765 55.569 54.840 -0.059 0.000 0.808 439 L CB -0.114 41.856 42.059 -0.148 0.000 0.928 439 L HN 0.150 nan 8.230 nan 0.000 0.448 440 R N 0.028 120.601 120.500 0.121 0.000 2.586 440 R HA 0.306 4.647 4.340 0.002 0.000 0.336 440 R C 0.424 176.787 176.300 0.105 0.000 1.060 440 R CA -0.093 56.078 56.100 0.118 0.000 1.079 440 R CB 0.348 30.692 30.300 0.073 0.000 1.317 440 R HN 0.091 nan 8.270 nan 0.000 0.568 441 G N 0.385 109.264 108.800 0.132 0.000 2.462 441 G HA2 0.262 4.223 3.960 0.002 0.000 0.319 441 G HA3 0.262 4.223 3.960 0.002 0.000 0.319 441 G C 0.755 175.725 174.900 0.117 0.000 1.171 441 G CA -0.461 44.705 45.100 0.110 0.000 0.920 441 G HN 0.060 nan 8.290 nan 0.000 0.499 442 Q N 0.325 120.173 119.800 0.079 0.000 2.152 442 Q HA -0.189 4.152 4.340 0.002 0.000 0.206 442 Q C 2.104 178.148 176.000 0.072 0.000 0.985 442 Q CA 1.751 57.589 55.803 0.058 0.000 0.863 442 Q CB -0.504 28.255 28.738 0.034 0.000 0.904 442 Q HN 0.426 nan 8.270 nan 0.000 0.422 443 L N -0.176 121.116 121.223 0.116 0.000 1.988 443 L HA -0.043 4.297 4.340 0.002 0.000 0.207 443 L C 2.118 179.088 176.870 0.167 0.000 1.071 443 L CA 1.892 56.816 54.840 0.141 0.000 0.744 443 L CB -1.011 41.171 42.059 0.205 0.000 0.893 443 L HN 0.586 nan 8.230 nan 0.000 0.433 444 W N 0.526 121.835 121.300 0.014 0.000 2.421 444 W HA -0.166 4.495 4.660 0.001 0.000 0.270 444 W C 2.274 178.791 176.519 -0.003 0.000 1.233 444 W CA 0.867 58.209 57.345 -0.004 0.000 1.226 444 W CB 0.096 29.546 29.460 -0.017 0.000 1.121 444 W HN 0.234 nan 8.180 nan 0.000 0.579 445 R N -0.050 120.444 120.500 -0.010 0.000 2.115 445 R HA -0.126 4.215 4.340 0.002 0.000 0.226 445 R C 2.297 178.503 176.300 -0.157 0.000 1.100 445 R CA 1.153 57.196 56.100 -0.096 0.000 0.980 445 R CB -0.354 29.941 30.300 -0.009 0.000 0.875 445 R HN 0.329 nan 8.270 nan 0.000 0.445 446 Q N -0.109 119.619 119.800 -0.119 0.000 2.119 446 Q HA -0.090 4.251 4.340 0.002 0.000 0.201 446 Q C 2.106 177.987 176.000 -0.198 0.000 0.972 446 Q CA 1.211 56.943 55.803 -0.117 0.000 0.847 446 Q CB 0.184 28.886 28.738 -0.060 0.000 0.903 446 Q HN 0.155 nan 8.270 nan 0.000 0.433 447 V N 0.803 120.530 119.914 -0.312 0.000 2.427 447 V HA -0.260 3.861 4.120 0.002 0.000 0.248 447 V C 2.124 177.908 176.094 -0.517 0.000 1.051 447 V CA 1.725 63.757 62.300 -0.446 0.000 1.048 447 V CB -0.445 30.957 31.823 -0.701 0.000 0.666 447 V HN 0.279 nan 8.190 nan 0.000 0.456 448 R N -0.086 120.050 120.500 -0.607 0.000 2.066 448 R HA -0.151 4.190 4.340 0.002 0.000 0.232 448 R C 2.364 178.522 176.300 -0.236 0.000 1.131 448 R CA 1.684 57.524 56.100 -0.432 0.000 0.955 448 R CB -0.322 29.753 30.300 -0.374 0.000 0.851 448 R HN 0.596 nan 8.270 nan 0.000 0.432 449 E N 0.501 120.586 120.200 -0.192 0.000 2.070 449 E HA -0.220 4.131 4.350 0.002 0.000 0.197 449 E C 1.977 178.511 176.600 -0.110 0.000 1.004 449 E CA 1.392 57.719 56.400 -0.121 0.000 0.805 449 E CB -0.135 29.507 29.700 -0.098 0.000 0.744 449 E HN 0.347 nan 8.360 nan 0.000 0.451 450 I N 0.992 121.484 120.570 -0.131 0.000 2.353 450 I HA -0.121 4.050 4.170 0.002 0.000 0.248 450 I C 1.612 177.671 176.117 -0.097 0.000 1.119 450 I CA 0.643 61.880 61.300 -0.106 0.000 1.417 450 I CB -0.396 37.538 38.000 -0.112 0.000 1.078 450 I HN 0.168 nan 8.210 nan 0.000 0.421 451 T N -1.091 113.383 114.554 -0.133 0.000 2.824 451 T HA 0.375 4.726 4.350 0.002 0.000 0.277 451 T C 0.161 174.822 174.700 -0.064 0.000 0.975 451 T CA -0.713 61.325 62.100 -0.104 0.000 0.966 451 T CB 1.470 70.249 68.868 -0.148 0.000 1.054 451 T HN -0.150 nan 8.240 nan 0.000 0.533 452 V N 2.147 122.042 119.914 -0.032 0.000 2.763 452 V HA 0.138 4.259 4.120 0.002 0.000 0.306 452 V C 0.123 176.212 176.094 -0.009 0.000 1.059 452 V CA 0.045 62.349 62.300 0.006 0.000 1.138 452 V CB 0.229 32.059 31.823 0.013 0.000 0.940 452 V HN 0.861 nan 8.190 nan 0.000 0.489 453 D N 3.320 123.726 120.400 0.009 0.000 2.168 453 D HA 0.342 4.983 4.640 0.002 0.000 0.246 453 D C 0.915 177.228 176.300 0.022 0.000 1.050 453 D CA -0.505 53.498 54.000 0.005 0.000 0.857 453 D CB 1.936 42.736 40.800 0.001 0.000 1.169 453 D HN 0.288 nan 8.370 nan 0.000 0.453 454 L N 0.651 121.888 121.223 0.023 0.000 2.046 454 L HA 0.021 4.362 4.340 0.002 0.000 0.208 454 L C 1.308 178.197 176.870 0.031 0.000 1.077 454 L CA 1.293 56.150 54.840 0.029 0.000 0.747 454 L CB -0.011 42.068 42.059 0.034 0.000 0.896 454 L HN 0.421 nan 8.230 nan 0.000 0.432 455 G N 0.000 108.816 108.800 0.027 0.000 5.446 455 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 455 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 455 G CA 0.000 45.115 45.100 0.026 0.000 0.502 455 G HN 0.000 nan 8.290 nan 0.000 0.925