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 3do2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.094 176.117 -0.038 0.000 1.063 1 I CA 0.000 61.231 61.300 -0.115 0.000 1.566 1 I CB 0.000 37.775 38.000 -0.374 0.000 1.214 2 T N 2.716 117.245 114.554 -0.041 0.000 2.817 2 T HA 0.801 5.151 4.350 -0.000 0.000 0.293 2 T C 0.227 174.916 174.700 -0.018 0.000 0.964 2 T CA 0.436 62.529 62.100 -0.011 0.000 1.085 2 T CB 0.916 69.781 68.868 -0.006 0.000 0.921 2 T HN 1.190 nan 8.240 nan 0.000 0.502 3 G N 2.102 110.908 108.800 0.011 0.000 2.510 3 G HA2 0.547 4.507 3.960 -0.000 0.000 0.277 3 G HA3 0.547 4.507 3.960 -0.000 0.000 0.277 3 G C -1.266 173.675 174.900 0.068 0.000 1.223 3 G CA -0.680 44.436 45.100 0.027 0.000 0.887 3 G HN 0.630 nan 8.290 nan 0.000 0.485 4 T N 0.897 115.522 114.554 0.119 0.000 2.856 4 T HA 0.629 4.979 4.350 -0.000 0.000 0.283 4 T C -0.014 174.771 174.700 0.141 0.000 1.008 4 T CA -0.325 61.850 62.100 0.124 0.000 0.997 4 T CB 1.562 70.516 68.868 0.142 0.000 0.992 4 T HN 0.522 nan 8.240 nan 0.000 0.454 5 S N 2.266 118.026 115.700 0.100 0.000 2.533 5 S HA 0.454 4.923 4.470 -0.000 0.000 0.282 5 S C 0.511 175.185 174.600 0.123 0.000 1.304 5 S CA -0.422 57.836 58.200 0.096 0.000 1.063 5 S CB 0.679 63.909 63.200 0.051 0.000 0.881 5 S HN 0.815 nan 8.310 nan 0.000 0.493 6 T N 1.517 116.165 114.554 0.157 0.000 2.831 6 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 6 T C -1.465 173.312 174.700 0.128 0.000 1.070 6 T CA -0.628 61.575 62.100 0.173 0.000 1.010 6 T CB 1.109 70.167 68.868 0.316 0.000 1.264 6 T HN 0.294 nan 8.240 nan 0.000 0.532 7 V N 1.879 121.852 119.914 0.097 0.000 2.482 7 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 7 V C 0.779 176.900 176.094 0.044 0.000 1.026 7 V CA -0.474 61.863 62.300 0.062 0.000 0.856 7 V CB 1.170 33.018 31.823 0.042 0.000 1.001 7 V HN 1.123 nan 8.190 nan 0.000 0.424 8 G N 2.346 111.177 108.800 0.053 0.000 2.552 8 G HA2 0.725 4.685 3.960 -0.000 0.000 0.318 8 G HA3 0.725 4.685 3.960 -0.000 0.000 0.318 8 G C -1.232 173.684 174.900 0.026 0.000 1.240 8 G CA -0.728 44.415 45.100 0.072 0.000 1.002 8 G HN 0.730 nan 8.290 nan 0.000 0.493 9 V N -0.841 119.087 119.914 0.024 0.000 2.841 9 V HA 0.946 5.066 4.120 -0.000 0.000 0.310 9 V C 0.162 176.044 176.094 -0.354 0.000 1.090 9 V CA 0.586 62.836 62.300 -0.083 0.000 0.930 9 V CB 1.732 33.574 31.823 0.031 0.000 1.014 9 V HN 1.558 nan 8.190 nan 0.000 0.425 10 G N 4.613 113.127 108.800 -0.476 0.000 2.634 10 G HA2 0.653 4.613 3.960 -0.000 0.000 0.309 10 G HA3 0.653 4.613 3.960 -0.000 0.000 0.309 10 G C -1.794 172.863 174.900 -0.405 0.000 1.299 10 G CA -0.972 43.641 45.100 -0.812 0.000 0.798 10 G HN 0.799 nan 8.290 nan 0.000 0.490 11 R N -0.888 119.474 120.500 -0.231 0.000 2.599 11 R HA 0.622 4.962 4.340 -0.000 0.000 0.295 11 R C 0.511 176.754 176.300 -0.095 0.000 0.963 11 R CA 0.014 56.101 56.100 -0.022 0.000 0.883 11 R CB 1.794 32.217 30.300 0.206 0.000 1.171 11 R HN 0.867 nan 8.270 nan 0.000 0.450 12 G N 0.620 109.348 108.800 -0.121 0.000 2.543 12 G HA2 0.175 4.135 3.960 -0.000 0.000 0.290 12 G HA3 0.175 4.135 3.960 -0.000 0.000 0.290 12 G C 0.716 175.582 174.900 -0.057 0.000 1.310 12 G CA -0.622 44.391 45.100 -0.144 0.000 1.025 12 G HN 0.420 nan 8.290 nan 0.000 0.502 13 V N -0.037 119.851 119.914 -0.044 0.000 2.392 13 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 13 V C 2.454 178.565 176.094 0.028 0.000 1.059 13 V CA 1.361 63.663 62.300 0.003 0.000 1.051 13 V CB -0.532 31.299 31.823 0.013 0.000 0.658 13 V HN 0.452 nan 8.190 nan 0.000 0.455 14 L N 0.125 121.364 121.223 0.028 0.000 2.612 14 L HA 0.301 4.641 4.340 -0.000 0.000 0.230 14 L C 1.668 178.552 176.870 0.023 0.000 1.140 14 L CA 0.774 55.633 54.840 0.032 0.000 0.896 14 L CB -0.526 41.556 42.059 0.038 0.000 1.065 14 L HN 0.556 nan 8.230 nan 0.000 0.447 15 G N 0.829 109.641 108.800 0.020 0.000 2.143 15 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.249 15 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.249 15 G C -0.070 174.842 174.900 0.020 0.000 0.981 15 G CA 0.296 45.414 45.100 0.030 0.000 0.665 15 G HN 0.548 nan 8.290 nan 0.000 0.528 16 D N 0.032 120.428 120.400 -0.007 0.000 2.256 16 D HA 0.427 5.067 4.640 -0.000 0.000 0.250 16 D C 0.257 176.526 176.300 -0.051 0.000 1.093 16 D CA -0.435 53.548 54.000 -0.028 0.000 0.882 16 D CB 1.190 41.963 40.800 -0.045 0.000 1.185 16 D HN 0.435 nan 8.370 nan 0.000 0.437 17 Q N 1.142 120.928 119.800 -0.024 0.000 2.261 17 Q HA 0.267 4.607 4.340 -0.000 0.000 0.252 17 Q C -0.593 175.332 176.000 -0.126 0.000 0.915 17 Q CA -0.602 55.196 55.803 -0.009 0.000 0.915 17 Q CB 0.718 29.509 28.738 0.088 0.000 1.204 17 Q HN 0.545 nan 8.270 nan 0.000 0.421 18 K N 2.282 122.562 120.400 -0.200 0.000 2.551 18 K HA 0.400 4.720 4.320 -0.000 0.000 0.269 18 K C -1.292 175.187 176.600 -0.202 0.000 0.949 18 K CA -0.968 55.135 56.287 -0.305 0.000 0.849 18 K CB 0.939 32.981 32.500 -0.763 0.000 1.411 18 K HN 0.446 nan 8.250 nan 0.000 0.432 19 N N 1.810 120.455 118.700 -0.092 0.000 2.529 19 N HA 0.412 5.152 4.740 -0.000 0.000 0.278 19 N C -0.130 175.402 175.510 0.036 0.000 1.146 19 N CA -0.334 52.705 53.050 -0.017 0.000 0.980 19 N CB 0.650 39.156 38.487 0.031 0.000 1.124 19 N HN 0.587 nan 8.380 nan 0.000 0.458 20 I N -1.734 118.831 120.570 -0.008 0.000 2.608 20 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 20 I C -0.620 175.512 176.117 0.024 0.000 1.049 20 I CA -1.124 60.190 61.300 0.023 0.000 1.063 20 I CB 1.913 39.861 38.000 -0.087 0.000 1.248 20 I HN 0.139 nan 8.210 nan 0.000 0.424 21 N N 3.261 121.991 118.700 0.051 0.000 2.470 21 N HA 0.429 5.168 4.740 -0.000 0.000 0.268 21 N C -0.246 175.335 175.510 0.117 0.000 1.136 21 N CA 0.016 53.099 53.050 0.056 0.000 0.961 21 N CB 1.131 39.613 38.487 -0.008 0.000 1.067 21 N HN 0.844 nan 8.380 nan 0.000 0.468 22 T N -1.474 113.146 114.554 0.110 0.000 2.858 22 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 22 T C -0.427 174.389 174.700 0.193 0.000 1.052 22 T CA -0.811 61.378 62.100 0.148 0.000 1.009 22 T CB 1.661 70.666 68.868 0.229 0.000 1.241 22 T HN 0.180 nan 8.240 nan 0.000 0.542 23 T N 1.328 116.038 114.554 0.259 0.000 2.879 23 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 23 T C -1.907 172.998 174.700 0.341 0.000 0.993 23 T CA -0.477 61.772 62.100 0.248 0.000 0.975 23 T CB 0.931 69.887 68.868 0.148 0.000 0.981 23 T HN 0.639 nan 8.240 nan 0.000 0.439 24 Y N 2.356 122.735 120.300 0.131 0.000 2.328 24 Y HA 0.611 5.161 4.550 -0.000 0.000 0.337 24 Y C -0.008 175.894 175.900 0.004 0.000 1.008 24 Y CA -0.481 57.589 58.100 -0.051 0.000 1.129 24 Y CB 1.201 39.529 38.460 -0.220 0.000 1.185 24 Y HN 0.591 nan 8.280 nan 0.000 0.476 25 S N 4.745 119.995 115.700 -0.751 0.000 2.357 25 S HA 0.349 4.819 4.470 -0.000 0.000 0.209 25 S C 0.020 174.299 174.600 -0.534 0.000 0.981 25 S CA 0.268 58.097 58.200 -0.617 0.000 1.106 25 S CB -0.240 62.858 63.200 -0.170 0.000 1.266 25 S HN 1.044 nan 8.310 nan 0.000 0.410 26 T N 2.287 116.297 114.554 -0.908 0.000 12.892 26 T HA -0.265 4.085 4.350 -0.000 0.000 0.418 26 T C 0.066 174.430 174.700 -0.561 0.000 1.450 26 T CA 2.127 63.914 62.100 -0.523 0.000 2.382 26 T CB -1.581 67.157 68.868 -0.217 0.000 2.816 26 T HN 0.682 nan 8.240 nan 0.000 0.702 27 Y N -0.236 119.846 120.300 -0.365 0.000 2.568 27 Y HA 0.611 5.161 4.550 -0.000 0.000 0.327 27 Y C -0.013 175.630 175.900 -0.429 0.000 1.163 27 Y CA -1.110 56.768 58.100 -0.369 0.000 1.219 27 Y CB 0.758 38.875 38.460 -0.573 0.000 1.308 27 Y HN 0.240 nan 8.280 nan 0.000 0.503 28 Y N 0.732 121.093 120.300 0.102 0.000 2.341 28 Y HA 0.323 4.873 4.550 -0.000 0.000 0.340 28 Y C -1.001 174.922 175.900 0.039 0.000 0.997 28 Y CA -0.699 57.516 58.100 0.192 0.000 1.149 28 Y CB 0.206 38.825 38.460 0.266 0.000 1.171 28 Y HN 0.370 nan 8.280 nan 0.000 0.494 29 Y N 2.407 122.902 120.300 0.326 0.000 2.387 29 Y HA 0.351 4.901 4.550 -0.000 0.000 0.330 29 Y C 0.098 176.053 175.900 0.092 0.000 1.133 29 Y CA -1.114 57.112 58.100 0.210 0.000 1.152 29 Y CB 1.075 39.595 38.460 0.101 0.000 1.215 29 Y HN 0.421 nan 8.280 nan 0.000 0.466 30 L N 3.812 125.100 121.223 0.107 0.000 2.400 30 L HA 0.112 4.452 4.340 -0.000 0.000 0.262 30 L C -0.211 176.499 176.870 -0.267 0.000 1.309 30 L CA 0.461 55.048 54.840 -0.421 0.000 1.186 30 L CB -0.456 41.193 42.059 -0.682 0.000 1.375 30 L HN 0.579 nan 8.230 nan 0.000 0.433 31 Q N 1.994 121.737 119.800 -0.094 0.000 2.294 31 Q HA 0.164 4.504 4.340 -0.000 0.000 0.264 31 Q C -1.383 174.550 176.000 -0.110 0.000 0.992 31 Q CA -0.704 54.983 55.803 -0.194 0.000 0.747 31 Q CB 2.087 30.699 28.738 -0.211 0.000 1.262 31 Q HN 0.288 nan 8.270 nan 0.000 0.452 32 D N 3.155 123.469 120.400 -0.143 0.000 2.396 32 D HA 0.179 4.819 4.640 -0.000 0.000 0.225 32 D C -0.247 175.911 176.300 -0.237 0.000 1.121 32 D CA -0.171 53.742 54.000 -0.144 0.000 0.853 32 D CB 0.779 41.426 40.800 -0.254 0.000 1.043 32 D HN 0.648 nan 8.370 nan 0.000 0.500 33 N N 1.225 119.833 118.700 -0.154 0.000 2.398 33 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 33 N C 1.385 176.825 175.510 -0.116 0.000 1.122 33 N CA 0.479 53.450 53.050 -0.131 0.000 0.866 33 N CB 0.461 38.911 38.487 -0.062 0.000 0.970 33 N HN 0.465 nan 8.380 nan 0.000 0.462 34 T N -1.892 112.582 114.554 -0.134 0.000 3.088 34 T HA 0.123 4.473 4.350 -0.000 0.000 0.259 34 T C 0.702 175.293 174.700 -0.181 0.000 1.122 34 T CA 0.138 62.168 62.100 -0.117 0.000 1.095 34 T CB 0.119 68.934 68.868 -0.089 0.000 0.930 34 T HN -0.001 nan 8.240 nan 0.000 0.508 35 R N 1.160 121.470 120.500 -0.317 0.000 2.320 35 R HA 0.562 4.902 4.340 -0.000 0.000 0.319 35 R C 1.083 177.056 176.300 -0.546 0.000 0.969 35 R CA -0.091 55.630 56.100 -0.630 0.000 0.857 35 R CB 1.223 30.878 30.300 -1.077 0.000 1.160 35 R HN 0.390 nan 8.270 nan 0.000 0.491 36 G N 2.814 111.463 108.800 -0.252 0.000 2.566 36 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.280 36 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.280 36 G C 0.233 175.111 174.900 -0.037 0.000 1.225 36 G CA 0.035 45.111 45.100 -0.041 0.000 0.966 36 G HN 0.602 nan 8.290 nan 0.000 0.560 37 N N 3.112 121.822 118.700 0.017 0.000 2.362 37 N HA 0.430 5.170 4.740 -0.000 0.000 0.204 37 N C 0.950 176.559 175.510 0.165 0.000 1.166 37 N CA 1.739 54.837 53.050 0.079 0.000 0.831 37 N CB 0.019 38.562 38.487 0.093 0.000 1.008 37 N HN 1.944 nan 8.380 nan 0.000 0.472 38 G N 0.273 109.084 108.800 0.018 0.000 2.617 38 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 38 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 38 G C -1.139 173.698 174.900 -0.105 0.000 1.214 38 G CA -0.932 44.085 45.100 -0.138 0.000 0.796 38 G HN 0.104 nan 8.290 nan 0.000 0.654 39 I N 0.541 120.909 120.570 -0.337 0.000 2.406 39 I HA 0.598 4.768 4.170 -0.000 0.000 0.290 39 I C -0.590 175.416 176.117 -0.185 0.000 0.999 39 I CA -0.649 60.580 61.300 -0.120 0.000 1.124 39 I CB 1.548 39.413 38.000 -0.224 0.000 1.289 39 I HN 0.350 nan 8.210 nan 0.000 0.441 40 F N 3.279 123.345 119.950 0.194 0.000 2.518 40 F HA 0.466 4.993 4.527 0.000 0.000 0.323 40 F C 0.161 176.051 175.800 0.151 0.000 1.129 40 F CA -0.594 57.483 58.000 0.128 0.000 0.920 40 F CB 2.282 41.354 39.000 0.121 0.000 1.160 40 F HN 0.230 nan 8.300 nan 0.000 0.440 41 T N 2.611 117.251 114.554 0.143 0.000 2.829 41 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 41 T C -1.274 173.471 174.700 0.075 0.000 0.999 41 T CA -0.679 61.527 62.100 0.175 0.000 0.983 41 T CB 0.922 69.837 68.868 0.079 0.000 0.968 41 T HN 0.253 nan 8.240 nan 0.000 0.446 42 Y N 0.682 121.162 120.300 0.300 0.000 2.524 42 Y HA 0.496 5.046 4.550 -0.000 0.000 0.344 42 Y C 0.091 176.239 175.900 0.412 0.000 1.012 42 Y CA -1.340 56.955 58.100 0.325 0.000 1.068 42 Y CB 1.287 39.872 38.460 0.207 0.000 1.249 42 Y HN 0.476 nan 8.280 nan 0.000 0.468 43 D N 0.921 121.631 120.400 0.516 0.000 2.317 43 D HA 0.424 5.064 4.640 -0.000 0.000 0.234 43 D C 0.208 176.656 176.300 0.247 0.000 1.112 43 D CA -0.108 54.119 54.000 0.378 0.000 0.840 43 D CB 1.636 42.411 40.800 -0.041 0.000 1.078 43 D HN 0.682 nan 8.370 nan 0.000 0.486 44 A N 3.951 126.925 122.820 0.257 0.000 2.218 44 A HA 0.054 4.374 4.320 -0.000 0.000 0.209 44 A C 0.961 178.606 177.584 0.101 0.000 1.168 44 A CA 0.162 52.307 52.037 0.181 0.000 0.804 44 A CB -0.338 18.803 19.000 0.235 0.000 0.834 44 A HN 0.760 nan 8.150 nan 0.000 0.482 45 K N -2.561 117.867 120.400 0.047 0.000 3.069 45 K HA -0.294 4.026 4.320 -0.000 0.000 0.267 45 K C -0.383 176.153 176.600 -0.107 0.000 1.082 45 K CA 0.742 56.951 56.287 -0.129 0.000 0.782 45 K CB -2.273 30.186 32.500 -0.069 0.000 1.230 45 K HN 0.597 nan 8.250 nan 0.000 0.488 46 Y N -3.337 117.050 120.300 0.145 0.000 4.907 46 Y HA -0.327 4.223 4.550 -0.000 0.000 0.246 46 Y C 0.778 176.660 175.900 -0.030 0.000 0.968 46 Y CA 1.123 59.266 58.100 0.072 0.000 1.961 46 Y CB -1.615 36.885 38.460 0.066 0.000 1.487 46 Y HN 0.249 nan 8.280 nan 0.000 0.575 47 R N 0.137 120.677 120.500 0.067 0.000 2.606 47 R HA 0.639 4.979 4.340 -0.000 0.000 0.249 47 R C 1.390 177.573 176.300 -0.195 0.000 1.127 47 R CA 0.328 56.405 56.100 -0.039 0.000 1.133 47 R CB 0.128 30.427 30.300 -0.002 0.000 1.243 47 R HN 0.261 nan 8.270 nan 0.000 0.558 48 T N -3.948 110.484 114.554 -0.204 0.000 3.092 48 T HA 0.039 4.389 4.350 -0.000 0.000 0.258 48 T C 0.522 175.255 174.700 0.055 0.000 1.031 48 T CA -0.417 61.538 62.100 -0.243 0.000 0.925 48 T CB -0.198 68.509 68.868 -0.268 0.000 1.036 48 T HN 0.601 nan 8.240 nan 0.000 0.544 49 T N 1.652 116.223 114.554 0.028 0.000 2.794 49 T HA 0.666 5.016 4.350 -0.000 0.000 0.296 49 T C -0.246 174.486 174.700 0.052 0.000 0.949 49 T CA -0.764 61.359 62.100 0.038 0.000 1.101 49 T CB 0.785 69.660 68.868 0.012 0.000 0.905 49 T HN 0.287 nan 8.240 nan 0.000 0.516 50 L N 4.726 125.962 121.223 0.022 0.000 2.342 50 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 50 L C -1.150 175.652 176.870 -0.113 0.000 1.008 50 L CA -2.417 52.401 54.840 -0.036 0.000 0.818 50 L CB 2.448 44.475 42.059 -0.054 0.000 1.296 50 L HN 0.491 nan 8.230 nan 0.000 0.427 51 P HA 0.137 nan 4.420 nan 0.000 0.240 51 P C 0.595 177.826 177.300 -0.115 0.000 1.190 51 P CA 0.700 63.603 63.100 -0.329 0.000 0.781 51 P CB 0.811 31.950 31.700 -0.934 0.000 0.931 52 G N 0.723 109.513 108.800 -0.016 0.000 2.482 52 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 52 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 52 G C -0.657 174.366 174.900 0.205 0.000 1.271 52 G CA -0.135 45.028 45.100 0.104 0.000 0.944 52 G HN 0.546 nan 8.290 nan 0.000 0.568 53 S N -0.502 115.347 115.700 0.249 0.000 2.454 53 S HA 0.651 5.121 4.470 -0.000 0.000 0.306 53 S C -0.073 174.701 174.600 0.290 0.000 1.100 53 S CA -0.239 58.106 58.200 0.242 0.000 1.087 53 S CB 1.931 65.174 63.200 0.071 0.000 1.019 53 S HN 1.858 nan 8.310 nan 0.000 0.480 54 L N 4.393 125.747 121.223 0.218 0.000 2.615 54 L HA 0.079 4.419 4.340 -0.000 0.000 0.284 54 L C 0.190 177.156 176.870 0.161 0.000 1.237 54 L CA 0.193 54.984 54.840 -0.082 0.000 0.905 54 L CB -0.119 41.894 42.059 -0.077 0.000 1.149 54 L HN 0.876 nan 8.230 nan 0.000 0.499 55 W N 7.057 128.350 121.300 -0.012 0.000 2.381 55 W HA 0.420 5.080 4.660 -0.000 0.000 0.321 55 W C -0.505 176.033 176.519 0.031 0.000 1.407 55 W CA -0.260 57.108 57.345 0.039 0.000 1.274 55 W CB 0.558 30.022 29.460 0.007 0.000 1.310 55 W HN 0.739 nan 8.180 nan 0.000 0.551 56 A N 5.805 128.521 122.820 -0.173 0.000 2.342 56 A HA 0.443 4.763 4.320 -0.000 0.000 0.323 56 A C -1.138 176.324 177.584 -0.203 0.000 1.125 56 A CA -0.559 51.228 52.037 -0.416 0.000 0.785 56 A CB 1.561 20.033 19.000 -0.881 0.000 1.221 56 A HN 0.602 nan 8.150 nan 0.000 0.463 57 D N 1.729 122.148 120.400 0.033 0.000 2.879 57 D HA 0.507 5.147 4.640 -0.000 0.000 0.236 57 D C 0.715 177.169 176.300 0.257 0.000 1.171 57 D CA 0.129 54.183 54.000 0.089 0.000 0.868 57 D CB 2.408 43.126 40.800 -0.138 0.000 1.598 57 D HN 0.434 nan 8.370 nan 0.000 0.497 58 A N 2.910 125.861 122.820 0.217 0.000 1.968 58 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 58 A C 1.099 178.824 177.584 0.236 0.000 1.169 58 A CA 1.750 53.919 52.037 0.220 0.000 0.638 58 A CB -0.015 19.057 19.000 0.119 0.000 0.812 58 A HN 0.648 nan 8.150 nan 0.000 0.446 59 D N -4.213 116.218 120.400 0.052 0.000 2.527 59 D HA 0.069 4.709 4.640 -0.000 0.000 0.224 59 D C 0.317 176.353 176.300 -0.440 0.000 1.217 59 D CA 0.176 54.124 54.000 -0.088 0.000 0.819 59 D CB -0.719 40.040 40.800 -0.069 0.000 1.061 59 D HN 0.113 nan 8.370 nan 0.000 0.515 60 N N 0.240 118.596 118.700 -0.573 0.000 2.782 60 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 60 N C -1.156 174.127 175.510 -0.377 0.000 1.101 60 N CA 0.796 53.489 53.050 -0.595 0.000 0.764 60 N CB -1.119 36.718 38.487 -1.083 0.000 1.122 60 N HN 0.556 nan 8.380 nan 0.000 0.561 61 Q N -0.554 118.933 119.800 -0.521 0.000 2.331 61 Q HA 0.437 4.777 4.340 -0.000 0.000 0.267 61 Q C -0.682 174.967 176.000 -0.586 0.000 1.006 61 Q CA -0.430 55.172 55.803 -0.336 0.000 0.818 61 Q CB 0.798 29.532 28.738 -0.006 0.000 1.276 61 Q HN 0.233 nan 8.270 nan 0.000 0.450 62 F N 1.976 121.618 119.950 -0.512 0.000 2.530 62 F HA 0.314 4.841 4.527 -0.000 0.000 0.318 62 F C -0.131 175.410 175.800 -0.432 0.000 1.356 62 F CA -0.310 57.478 58.000 -0.353 0.000 1.135 62 F CB 0.328 39.127 39.000 -0.336 0.000 1.315 62 F HN 0.547 nan 8.300 nan 0.000 0.549 63 F N 0.451 120.459 119.950 0.097 0.000 2.678 63 F HA 0.436 4.963 4.527 -0.000 0.000 0.305 63 F C 1.424 177.274 175.800 0.084 0.000 1.090 63 F CA -0.567 57.475 58.000 0.070 0.000 1.272 63 F CB -0.295 38.725 39.000 0.033 0.000 1.060 63 F HN 0.138 nan 8.300 nan 0.000 0.576 64 A N 0.270 123.239 122.820 0.247 0.000 2.351 64 A HA 0.361 4.681 4.320 -0.000 0.000 0.257 64 A C 1.602 179.328 177.584 0.237 0.000 1.087 64 A CA 0.386 52.562 52.037 0.232 0.000 0.798 64 A CB 0.230 19.374 19.000 0.241 0.000 1.033 64 A HN 0.338 nan 8.150 nan 0.000 0.488 65 S N 0.939 116.773 115.700 0.223 0.000 2.383 65 S HA -0.264 4.205 4.470 -0.000 0.000 0.229 65 S C 1.691 176.466 174.600 0.292 0.000 1.030 65 S CA 1.871 60.202 58.200 0.217 0.000 1.002 65 S CB -0.801 62.514 63.200 0.191 0.000 0.829 65 S HN 0.829 nan 8.310 nan 0.000 0.467 66 Y N 2.827 123.275 120.300 0.246 0.000 2.333 66 Y HA -0.105 4.445 4.550 -0.000 0.000 0.290 66 Y C 1.500 177.711 175.900 0.517 0.000 1.144 66 Y CA 1.723 60.041 58.100 0.362 0.000 1.228 66 Y CB -0.390 38.211 38.460 0.235 0.000 0.985 66 Y HN 0.254 nan 8.280 nan 0.000 0.542 67 D N -0.493 120.149 120.400 0.404 0.000 2.234 67 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 67 D C 2.273 178.506 176.300 -0.111 0.000 0.962 67 D CA 1.022 55.150 54.000 0.213 0.000 0.855 67 D CB -0.464 40.494 40.800 0.263 0.000 0.951 67 D HN 0.429 nan 8.370 nan 0.000 0.500 68 A N 1.901 124.704 122.820 -0.028 0.000 1.873 68 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 68 A C -0.202 177.253 177.584 -0.214 0.000 1.193 68 A CA 1.489 53.466 52.037 -0.100 0.000 0.629 68 A CB -1.572 17.423 19.000 -0.010 0.000 0.826 68 A HN 0.188 nan 8.150 nan 0.000 0.447 69 P HA -0.119 nan 4.420 nan 0.000 0.216 69 P C 1.642 178.684 177.300 -0.430 0.000 1.150 69 P CA 1.927 64.829 63.100 -0.331 0.000 0.837 69 P CB -0.126 31.316 31.700 -0.429 0.000 0.786 70 A N -0.602 121.863 122.820 -0.593 0.000 1.873 70 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 70 A C 2.343 179.575 177.584 -0.586 0.000 1.186 70 A CA 1.591 53.184 52.037 -0.739 0.000 0.616 70 A CB -1.663 16.372 19.000 -1.610 0.000 0.823 70 A HN -0.001 nan 8.150 nan 0.000 0.442 71 V N 0.884 120.458 119.914 -0.566 0.000 2.250 71 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 71 V C 2.229 178.104 176.094 -0.365 0.000 1.060 71 V CA 2.552 64.572 62.300 -0.467 0.000 1.030 71 V CB -0.811 30.774 31.823 -0.397 0.000 0.643 71 V HN 0.514 nan 8.190 nan 0.000 0.445 72 D N -0.166 120.006 120.400 -0.379 0.000 2.149 72 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 72 D C 2.222 178.329 176.300 -0.322 0.000 0.972 72 D CA 1.485 55.208 54.000 -0.462 0.000 0.835 72 D CB -0.366 40.249 40.800 -0.307 0.000 0.966 72 D HN 0.429 nan 8.370 nan 0.000 0.476 73 A N 0.290 122.935 122.820 -0.291 0.000 1.908 73 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 73 A C 2.059 179.619 177.584 -0.041 0.000 1.181 73 A CA 1.924 53.821 52.037 -0.234 0.000 0.627 73 A CB -0.795 18.046 19.000 -0.266 0.000 0.818 73 A HN 0.286 nan 8.150 nan 0.000 0.445 74 H N -2.530 116.425 119.070 -0.191 0.000 2.307 74 H HA -0.115 4.441 4.556 -0.000 0.000 0.303 74 H C 1.870 177.126 175.328 -0.121 0.000 1.073 74 H CA 2.063 58.019 56.048 -0.153 0.000 1.338 74 H CB -0.449 29.156 29.762 -0.263 0.000 1.389 74 H HN 0.539 nan 8.280 nan 0.000 0.503 75 Y N -0.370 119.767 120.300 -0.272 0.000 2.145 75 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 75 Y C 1.661 177.454 175.900 -0.179 0.000 1.145 75 Y CA 1.753 59.664 58.100 -0.314 0.000 1.148 75 Y CB -0.384 37.814 38.460 -0.438 0.000 0.981 75 Y HN 0.237 nan 8.280 nan 0.000 0.507 76 Y N -0.470 119.853 120.300 0.038 0.000 2.373 76 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 76 Y C 2.529 178.422 175.900 -0.012 0.000 1.129 76 Y CA 0.376 58.481 58.100 0.008 0.000 1.226 76 Y CB -1.342 37.146 38.460 0.046 0.000 1.000 76 Y HN 0.240 nan 8.280 nan 0.000 0.549 77 A N 0.335 123.225 122.820 0.118 0.000 1.908 77 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 77 A C 2.673 180.292 177.584 0.058 0.000 1.181 77 A CA 1.862 53.967 52.037 0.113 0.000 0.627 77 A CB -1.420 17.637 19.000 0.096 0.000 0.818 77 A HN 0.448 nan 8.150 nan 0.000 0.445 78 G N -0.453 108.281 108.800 -0.110 0.000 2.446 78 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 78 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 78 G C 1.526 176.411 174.900 -0.024 0.000 1.168 78 G CA 1.392 46.400 45.100 -0.155 0.000 0.771 78 G HN 0.348 nan 8.290 nan 0.000 0.551 79 V N 1.051 120.926 119.914 -0.065 0.000 2.343 79 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 79 V C 3.165 179.364 176.094 0.176 0.000 1.051 79 V CA 2.369 64.716 62.300 0.079 0.000 1.036 79 V CB -1.031 30.866 31.823 0.124 0.000 0.654 79 V HN 0.411 nan 8.190 nan 0.000 0.451 80 T N -0.806 113.848 114.554 0.168 0.000 2.746 80 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 80 T C 1.758 176.620 174.700 0.269 0.000 1.039 80 T CA 2.063 64.279 62.100 0.194 0.000 1.142 80 T CB -0.429 68.571 68.868 0.219 0.000 0.866 80 T HN 0.578 nan 8.240 nan 0.000 0.444 81 Y N 2.401 122.783 120.300 0.136 0.000 2.165 81 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 81 Y C 1.970 177.908 175.900 0.064 0.000 1.155 81 Y CA 1.598 59.764 58.100 0.111 0.000 1.164 81 Y CB -0.421 38.062 38.460 0.038 0.000 0.978 81 Y HN 0.123 nan 8.280 nan 0.000 0.513 82 D N -1.038 119.491 120.400 0.216 0.000 2.144 82 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 82 D C 1.896 178.093 176.300 -0.172 0.000 0.978 82 D CA 1.526 55.590 54.000 0.108 0.000 0.833 82 D CB -0.784 40.157 40.800 0.235 0.000 0.961 82 D HN 0.534 nan 8.370 nan 0.000 0.470 83 Y N 0.375 120.409 120.300 -0.444 0.000 2.097 83 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 83 Y C 2.038 177.568 175.900 -0.617 0.000 1.152 83 Y CA 1.622 59.162 58.100 -0.933 0.000 1.136 83 Y CB -0.624 37.333 38.460 -0.838 0.000 0.975 83 Y HN -0.057 nan 8.280 nan 0.000 0.498 84 Y N 0.722 120.797 120.300 -0.375 0.000 2.242 84 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 84 Y C 2.687 178.286 175.900 -0.501 0.000 1.137 84 Y CA 2.023 59.871 58.100 -0.421 0.000 1.181 84 Y CB -0.512 37.801 38.460 -0.246 0.000 0.989 84 Y HN 0.140 nan 8.280 nan 0.000 0.527 85 K N 0.050 120.231 120.400 -0.364 0.000 2.025 85 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 85 K C 1.595 178.017 176.600 -0.296 0.000 1.049 85 K CA 1.685 57.761 56.287 -0.351 0.000 0.933 85 K CB -0.067 32.195 32.500 -0.396 0.000 0.714 85 K HN 0.220 nan 8.250 nan 0.000 0.438 86 N N 0.118 118.630 118.700 -0.313 0.000 2.300 86 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 86 N C 1.710 177.002 175.510 -0.362 0.000 1.016 86 N CA 0.945 53.849 53.050 -0.243 0.000 0.876 86 N CB 0.158 38.582 38.487 -0.105 0.000 0.979 86 N HN 0.044 nan 8.380 nan 0.000 0.432 87 V N 0.185 119.708 119.914 -0.653 0.000 2.685 87 V HA -0.004 4.115 4.120 -0.000 0.000 0.244 87 V C 1.089 176.617 176.094 -0.944 0.000 1.054 87 V CA 1.013 62.795 62.300 -0.863 0.000 1.076 87 V CB -0.196 30.809 31.823 -1.363 0.000 0.725 87 V HN 0.339 nan 8.190 nan 0.000 0.467 88 H N -0.795 117.908 119.070 -0.611 0.000 2.784 88 H HA 0.268 4.824 4.556 -0.000 0.000 0.273 88 H C 0.809 175.871 175.328 -0.443 0.000 1.112 88 H CA 0.071 55.730 56.048 -0.649 0.000 1.162 88 H CB 0.147 29.189 29.762 -1.199 0.000 1.586 88 H HN 0.401 nan 8.280 nan 0.000 0.548 89 N N 1.629 120.174 118.700 -0.259 0.000 2.721 89 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 89 N C -0.228 175.196 175.510 -0.143 0.000 1.072 89 N CA 0.321 53.268 53.050 -0.172 0.000 0.710 89 N CB -0.835 37.583 38.487 -0.115 0.000 0.993 89 N HN 0.411 nan 8.380 nan 0.000 0.547 90 R N 0.632 121.027 120.500 -0.175 0.000 2.387 90 R HA 0.426 4.766 4.340 -0.000 0.000 0.314 90 R C -0.455 175.706 176.300 -0.231 0.000 0.958 90 R CA -0.684 55.330 56.100 -0.143 0.000 0.846 90 R CB 0.606 30.851 30.300 -0.092 0.000 1.147 90 R HN 0.214 nan 8.270 nan 0.000 0.447 91 L N 4.351 125.451 121.223 -0.205 0.000 2.270 91 L HA 0.247 4.587 4.340 -0.000 0.000 0.286 91 L C 0.495 177.236 176.870 -0.215 0.000 1.059 91 L CA -0.096 54.610 54.840 -0.223 0.000 0.839 91 L CB 0.961 42.964 42.059 -0.094 0.000 1.221 91 L HN 0.945 nan 8.230 nan 0.000 0.431 92 S N 1.757 117.294 115.700 -0.271 0.000 3.460 92 S HA -0.297 4.173 4.470 -0.000 0.000 0.637 92 S C 0.889 175.300 174.600 -0.315 0.000 2.505 92 S CA 1.192 59.300 58.200 -0.153 0.000 2.686 92 S CB -0.353 62.775 63.200 -0.120 0.000 0.330 92 S HN 0.726 nan 8.310 nan 0.000 1.795 93 Y N 0.815 120.951 120.300 -0.273 0.000 2.373 93 Y HA 0.163 4.713 4.550 -0.000 0.000 0.293 93 Y C 1.842 177.443 175.900 -0.499 0.000 1.129 93 Y CA 1.254 59.102 58.100 -0.421 0.000 1.226 93 Y CB -0.523 37.680 38.460 -0.428 0.000 1.000 93 Y HN 0.613 nan 8.280 nan 0.000 0.549 94 D N -0.550 119.350 120.400 -0.834 0.000 2.349 94 D HA 0.138 4.778 4.640 -0.000 0.000 0.214 94 D C 1.830 177.925 176.300 -0.341 0.000 1.063 94 D CA 0.502 54.044 54.000 -0.763 0.000 0.847 94 D CB -0.102 40.101 40.800 -0.994 0.000 0.933 94 D HN 0.503 nan 8.370 nan 0.000 0.513 95 G N 1.023 109.644 108.800 -0.298 0.000 2.162 95 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 95 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 95 G C 0.535 175.348 174.900 -0.145 0.000 0.976 95 G CA 0.385 45.380 45.100 -0.176 0.000 0.655 95 G HN 0.524 nan 8.290 nan 0.000 0.533 96 N N 0.482 119.071 118.700 -0.185 0.000 2.497 96 N HA 0.227 4.967 4.740 -0.000 0.000 0.284 96 N C 0.553 175.994 175.510 -0.115 0.000 1.459 96 N CA 0.228 53.206 53.050 -0.121 0.000 0.899 96 N CB -0.577 37.855 38.487 -0.092 0.000 1.316 96 N HN 0.414 nan 8.380 nan 0.000 0.500 97 N N -0.348 118.285 118.700 -0.112 0.000 2.725 97 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 97 N C -0.575 174.882 175.510 -0.087 0.000 1.103 97 N CA 0.367 53.400 53.050 -0.029 0.000 0.707 97 N CB -0.693 37.814 38.487 0.034 0.000 1.043 97 N HN 0.422 nan 8.380 nan 0.000 0.553 98 A N 0.333 122.991 122.820 -0.270 0.000 2.561 98 A HA 0.443 4.763 4.320 -0.000 0.000 0.234 98 A C 1.033 178.568 177.584 -0.081 0.000 1.055 98 A CA 0.523 52.389 52.037 -0.285 0.000 0.756 98 A CB 0.261 18.833 19.000 -0.714 0.000 0.986 98 A HN 0.541 nan 8.150 nan 0.000 0.505 99 A N 2.318 125.198 122.820 0.100 0.000 2.511 99 A HA 0.453 4.773 4.320 -0.000 0.000 0.242 99 A C 0.127 177.960 177.584 0.414 0.000 1.069 99 A CA 0.117 52.325 52.037 0.284 0.000 0.763 99 A CB -0.226 18.949 19.000 0.291 0.000 1.001 99 A HN 0.739 nan 8.150 nan 0.000 0.498 100 I N 2.804 123.651 120.570 0.462 0.000 2.339 100 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 100 I C 0.346 176.763 176.117 0.501 0.000 0.994 100 I CA -0.073 61.534 61.300 0.511 0.000 1.191 100 I CB 1.156 39.395 38.000 0.399 0.000 1.343 100 I HN 0.673 nan 8.210 nan 0.000 0.458 101 R N 4.406 125.179 120.500 0.456 0.000 2.562 101 R HA 0.686 5.026 4.340 -0.000 0.000 0.298 101 R C -1.028 175.483 176.300 0.351 0.000 0.961 101 R CA -0.640 55.730 56.100 0.450 0.000 0.881 101 R CB 2.211 32.701 30.300 0.317 0.000 1.159 101 R HN 0.512 nan 8.270 nan 0.000 0.450 102 S N 0.645 116.597 115.700 0.420 0.000 2.536 102 S HA 0.476 4.946 4.470 -0.000 0.000 0.287 102 S C -0.884 173.937 174.600 0.369 0.000 1.101 102 S CA -0.807 57.597 58.200 0.341 0.000 0.950 102 S CB 2.201 65.656 63.200 0.424 0.000 1.056 102 S HN 0.472 nan 8.310 nan 0.000 0.481 103 S N 1.613 117.443 115.700 0.216 0.000 2.482 103 S HA 0.763 5.233 4.470 -0.000 0.000 0.303 103 S C -0.027 174.724 174.600 0.252 0.000 1.091 103 S CA -0.777 57.569 58.200 0.244 0.000 1.057 103 S CB 1.464 64.734 63.200 0.117 0.000 1.031 103 S HN 0.718 nan 8.310 nan 0.000 0.485 104 V N -0.176 119.893 119.914 0.258 0.000 3.166 104 V HA 0.657 4.777 4.120 -0.000 0.000 0.317 104 V C -0.026 176.178 176.094 0.183 0.000 1.136 104 V CA -0.814 61.575 62.300 0.148 0.000 1.035 104 V CB 0.703 32.461 31.823 -0.110 0.000 1.110 104 V HN 0.988 nan 8.190 nan 0.000 0.450 105 H N -1.402 117.784 119.070 0.194 0.000 2.770 105 H HA -0.218 4.338 4.556 -0.000 0.000 0.309 105 H C -0.496 174.983 175.328 0.251 0.000 1.206 105 H CA 1.218 57.378 56.048 0.188 0.000 1.147 105 H CB -1.680 28.052 29.762 -0.050 0.000 1.422 105 H HN 0.924 nan 8.280 nan 0.000 0.420 106 Y N 1.199 121.627 120.300 0.214 0.000 2.436 106 Y HA 0.306 4.856 4.550 -0.000 0.000 0.336 106 Y C 1.129 177.112 175.900 0.138 0.000 1.049 106 Y CA 1.185 59.352 58.100 0.111 0.000 1.294 106 Y CB 0.571 39.017 38.460 -0.023 0.000 1.179 106 Y HN 0.528 nan 8.280 nan 0.000 0.520 107 S N 3.545 119.016 115.700 -0.381 0.000 3.307 107 S HA -0.276 4.194 4.470 -0.000 0.000 0.634 107 S C -0.826 173.827 174.600 0.089 0.000 2.711 107 S CA 0.820 58.860 58.200 -0.267 0.000 2.940 107 S CB -0.599 62.297 63.200 -0.507 0.000 0.331 107 S HN 0.879 nan 8.310 nan 0.000 1.766 108 Q N 0.340 120.180 119.800 0.067 0.000 2.333 108 Q HA 0.501 4.841 4.340 -0.000 0.000 0.268 108 Q C 0.648 176.720 176.000 0.120 0.000 1.007 108 Q CA 0.070 55.909 55.803 0.059 0.000 0.810 108 Q CB 1.455 30.178 28.738 -0.026 0.000 1.264 108 Q HN 1.614 nan 8.270 nan 0.000 0.452 109 G N 2.312 111.193 108.800 0.136 0.000 2.341 109 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.292 109 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.292 109 G C -0.537 174.496 174.900 0.223 0.000 1.021 109 G CA 0.360 45.554 45.100 0.156 0.000 0.905 109 G HN 0.640 nan 8.290 nan 0.000 0.508 110 Y N 0.998 121.387 120.300 0.149 0.000 2.480 110 Y HA 0.387 4.937 4.550 -0.000 0.000 0.341 110 Y C 0.692 176.685 175.900 0.156 0.000 1.031 110 Y CA -1.069 57.134 58.100 0.173 0.000 1.295 110 Y CB 0.528 39.140 38.460 0.254 0.000 1.162 110 Y HN 0.144 nan 8.280 nan 0.000 0.523 111 N N 6.165 124.692 118.700 -0.288 0.000 3.052 111 N HA 0.061 4.801 4.740 -0.000 0.000 0.302 111 N C -0.805 174.384 175.510 -0.535 0.000 1.332 111 N CA 0.167 53.108 53.050 -0.181 0.000 1.129 111 N CB -0.521 38.072 38.487 0.176 0.000 1.436 111 N HN 0.639 nan 8.380 nan 0.000 0.536 112 N N -0.279 118.020 118.700 -0.667 0.000 3.179 112 N HA 0.610 5.350 4.740 -0.000 0.000 0.250 112 N C -1.813 173.681 175.510 -0.026 0.000 1.507 112 N CA -0.371 52.409 53.050 -0.450 0.000 0.883 112 N CB 1.713 39.958 38.487 -0.403 0.000 1.435 112 N HN 0.086 nan 8.380 nan 0.000 0.532 113 A N 0.032 122.899 122.820 0.079 0.000 2.609 113 A HA 0.830 5.150 4.320 -0.000 0.000 0.291 113 A C -1.863 175.823 177.584 0.170 0.000 1.096 113 A CA -0.518 51.532 52.037 0.022 0.000 0.684 113 A CB 0.980 19.941 19.000 -0.066 0.000 1.282 113 A HN 0.654 nan 8.150 nan 0.000 0.412 114 F N -2.373 117.492 119.950 -0.141 0.000 2.741 114 F HA 0.677 5.204 4.527 -0.000 0.000 0.311 114 F C -1.283 174.513 175.800 -0.006 0.000 1.149 114 F CA -1.309 56.680 58.000 -0.019 0.000 0.930 114 F CB 0.987 39.956 39.000 -0.052 0.000 1.312 114 F HN 0.822 nan 8.300 nan 0.000 0.450 115 W N 4.855 126.237 121.300 0.138 0.000 2.361 115 W HA 0.320 4.980 4.660 -0.000 0.000 0.309 115 W C -0.531 176.059 176.519 0.117 0.000 1.122 115 W CA -0.550 56.827 57.345 0.054 0.000 1.208 115 W CB 1.742 31.281 29.460 0.132 0.000 1.246 115 W HN 0.845 nan 8.180 nan 0.000 0.490 116 N N 3.978 122.327 118.700 -0.584 0.000 2.235 116 N HA 0.142 4.882 4.740 -0.000 0.000 0.209 116 N C 1.035 176.225 175.510 -0.534 0.000 1.122 116 N CA 0.473 53.312 53.050 -0.352 0.000 0.845 116 N CB 0.366 38.774 38.487 -0.133 0.000 1.004 116 N HN 0.772 nan 8.380 nan 0.000 0.499 117 G N -1.110 107.110 108.800 -0.965 0.000 2.232 117 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 117 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 117 G C 0.748 175.408 174.900 -0.401 0.000 0.996 117 G CA 0.357 45.242 45.100 -0.358 0.000 0.626 117 G HN 0.425 nan 8.290 nan 0.000 0.509 118 S N -0.551 114.619 115.700 -0.883 0.000 2.691 118 S HA 0.379 4.849 4.470 -0.000 0.000 0.258 118 S C 0.322 174.441 174.600 -0.802 0.000 1.078 118 S CA 1.028 58.897 58.200 -0.551 0.000 1.000 118 S CB 0.860 63.880 63.200 -0.301 0.000 0.942 118 S HN 1.252 nan 8.310 nan 0.000 0.521 119 Q N -0.293 118.717 119.800 -1.316 0.000 2.687 119 Q HA 0.525 4.865 4.340 -0.000 0.000 0.295 119 Q C -1.586 174.102 176.000 -0.521 0.000 0.920 119 Q CA -1.052 54.349 55.803 -0.670 0.000 0.766 119 Q CB 0.576 29.127 28.738 -0.312 0.000 1.467 119 Q HN -0.059 nan 8.270 nan 0.000 0.415 120 M N 1.470 121.036 119.600 -0.055 0.000 2.235 120 M HA 0.507 4.987 4.480 -0.000 0.000 0.351 120 M C -0.850 175.162 176.300 -0.480 0.000 1.178 120 M CA -0.479 54.732 55.300 -0.149 0.000 1.143 120 M CB 1.179 33.830 32.600 0.085 0.000 1.530 120 M HN 0.586 nan 8.290 nan 0.000 0.461 121 V N 4.336 123.685 119.914 -0.940 0.000 2.686 121 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 121 V C -1.526 173.935 176.094 -1.054 0.000 1.065 121 V CA -0.776 60.906 62.300 -1.030 0.000 0.894 121 V CB 2.102 32.889 31.823 -1.728 0.000 1.004 121 V HN 0.719 nan 8.190 nan 0.000 0.424 122 Y N 1.799 121.969 120.300 -0.217 0.000 2.361 122 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 122 Y C 0.788 176.769 175.900 0.134 0.000 0.965 122 Y CA -0.524 57.552 58.100 -0.040 0.000 1.091 122 Y CB 2.197 40.640 38.460 -0.029 0.000 1.182 122 Y HN 0.765 nan 8.280 nan 0.000 0.450 123 G N 0.868 109.921 108.800 0.421 0.000 2.562 123 G HA2 0.142 4.102 3.960 -0.000 0.000 0.275 123 G HA3 0.142 4.102 3.960 -0.000 0.000 0.275 123 G C 0.030 175.111 174.900 0.302 0.000 1.196 123 G CA -0.457 44.945 45.100 0.502 0.000 0.908 123 G HN 0.674 nan 8.290 nan 0.000 0.524 124 D N -0.363 120.223 120.400 0.311 0.000 2.350 124 D HA 0.226 4.866 4.640 -0.000 0.000 0.213 124 D C 1.634 178.064 176.300 0.217 0.000 1.031 124 D CA 1.172 55.322 54.000 0.250 0.000 0.861 124 D CB 0.203 41.206 40.800 0.339 0.000 0.926 124 D HN 0.890 nan 8.370 nan 0.000 0.520 125 G N 2.174 111.104 108.800 0.216 0.000 2.846 125 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.660 125 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.660 125 G C 0.176 175.193 174.900 0.195 0.000 1.464 125 G CA 0.082 45.320 45.100 0.230 0.000 0.891 125 G HN 0.217 nan 8.290 nan 0.000 0.552 126 D N -0.655 119.848 120.400 0.172 0.000 2.340 126 D HA 0.398 5.038 4.640 -0.000 0.000 0.217 126 D C 1.818 178.170 176.300 0.085 0.000 1.081 126 D CA 1.025 55.093 54.000 0.114 0.000 0.842 126 D CB -0.178 40.675 40.800 0.089 0.000 0.934 126 D HN 2.193 nan 8.370 nan 0.000 0.511 127 G N -0.154 108.705 108.800 0.098 0.000 2.179 127 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 127 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 127 G C 1.069 175.980 174.900 0.018 0.000 0.977 127 G CA 0.585 45.724 45.100 0.065 0.000 0.641 127 G HN 0.371 nan 8.290 nan 0.000 0.533 128 Q N -1.052 118.748 119.800 -0.000 0.000 2.644 128 Q HA 0.145 4.485 4.340 -0.000 0.000 0.220 128 Q C 2.482 178.392 176.000 -0.150 0.000 0.866 128 Q CA 1.501 57.268 55.803 -0.061 0.000 0.915 128 Q CB -0.561 28.151 28.738 -0.043 0.000 1.191 128 Q HN 0.382 nan 8.270 nan 0.000 0.641 129 T N 0.587 115.063 114.554 -0.129 0.000 2.896 129 T HA 0.105 4.455 4.350 -0.000 0.000 0.263 129 T C 0.006 174.408 174.700 -0.496 0.000 1.050 129 T CA 1.005 62.922 62.100 -0.305 0.000 1.140 129 T CB 0.046 68.853 68.868 -0.102 0.000 0.877 129 T HN -0.063 nan 8.240 nan 0.000 0.457 130 F N -0.178 119.766 119.950 -0.011 0.000 2.613 130 F HA 0.547 5.074 4.527 -0.000 0.000 0.310 130 F C -0.216 175.608 175.800 0.039 0.000 1.085 130 F CA -1.924 56.099 58.000 0.039 0.000 0.945 130 F CB 1.468 40.515 39.000 0.079 0.000 1.298 130 F HN -0.058 nan 8.300 nan 0.000 0.455 131 I N -0.469 120.269 120.570 0.279 0.000 3.062 131 I HA 0.674 4.844 4.170 -0.000 0.000 0.316 131 I C -2.652 173.584 176.117 0.199 0.000 1.041 131 I CA -2.841 58.575 61.300 0.194 0.000 1.069 131 I CB 1.153 39.230 38.000 0.127 0.000 1.300 131 I HN 0.226 nan 8.210 nan 0.000 0.518 132 P HA 0.020 nan 4.420 nan 0.000 0.260 132 P C 0.162 177.504 177.300 0.071 0.000 1.172 132 P CA 0.264 63.422 63.100 0.096 0.000 0.760 132 P CB 0.419 32.140 31.700 0.035 0.000 0.773 133 L N 2.967 124.230 121.223 0.066 0.000 2.313 133 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 133 L C 2.150 179.038 176.870 0.030 0.000 1.119 133 L CA 1.581 56.455 54.840 0.057 0.000 0.809 133 L CB -0.943 41.113 42.059 -0.006 0.000 0.933 133 L HN 0.361 nan 8.230 nan 0.000 0.449 134 S N -1.082 114.516 115.700 -0.170 0.000 2.547 134 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 134 S C 2.022 176.589 174.600 -0.055 0.000 0.980 134 S CA 0.598 58.537 58.200 -0.435 0.000 0.941 134 S CB -0.810 61.877 63.200 -0.855 0.000 0.763 134 S HN 0.396 nan 8.310 nan 0.000 0.532 135 G N 1.190 109.998 108.800 0.014 0.000 2.559 135 G HA2 0.293 4.253 3.960 -0.000 0.000 0.216 135 G HA3 0.293 4.253 3.960 -0.000 0.000 0.216 135 G C 0.546 175.527 174.900 0.135 0.000 1.126 135 G CA 0.217 45.388 45.100 0.119 0.000 0.778 135 G HN 0.703 nan 8.290 nan 0.000 0.543 136 G N -0.096 108.733 108.800 0.049 0.000 2.377 136 G HA2 0.427 4.387 3.960 -0.000 0.000 0.316 136 G HA3 0.427 4.387 3.960 -0.000 0.000 0.316 136 G C 0.730 175.498 174.900 -0.221 0.000 1.115 136 G CA -0.685 44.381 45.100 -0.057 0.000 0.952 136 G HN 0.148 nan 8.290 nan 0.000 0.441 137 I N 1.954 122.191 120.570 -0.555 0.000 2.286 137 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 137 I C 2.229 178.182 176.117 -0.274 0.000 1.115 137 I CA 1.830 62.688 61.300 -0.735 0.000 1.392 137 I CB 0.203 37.649 38.000 -0.924 0.000 1.065 137 I HN 0.592 nan 8.210 nan 0.000 0.418 138 D N 0.252 120.539 120.400 -0.187 0.000 2.178 138 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 138 D C 2.056 178.370 176.300 0.024 0.000 0.974 138 D CA 1.172 55.124 54.000 -0.080 0.000 0.841 138 D CB -0.916 39.834 40.800 -0.083 0.000 0.953 138 D HN 0.300 nan 8.370 nan 0.000 0.478 139 V N 0.727 120.653 119.914 0.021 0.000 2.270 139 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 139 V C 2.838 179.067 176.094 0.224 0.000 1.043 139 V CA 1.363 63.720 62.300 0.095 0.000 1.014 139 V CB -0.494 31.382 31.823 0.089 0.000 0.645 139 V HN 0.130 nan 8.190 nan 0.000 0.447 140 V N 0.504 120.545 119.914 0.212 0.000 2.287 140 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 140 V C 2.722 178.967 176.094 0.253 0.000 1.053 140 V CA 2.274 64.761 62.300 0.312 0.000 1.027 140 V CB -1.235 30.734 31.823 0.244 0.000 0.646 140 V HN 0.567 nan 8.190 nan 0.000 0.447 141 A N -0.771 122.143 122.820 0.155 0.000 1.930 141 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 141 A C 2.084 179.762 177.584 0.158 0.000 1.175 141 A CA 2.096 54.214 52.037 0.134 0.000 0.627 141 A CB -0.874 18.143 19.000 0.028 0.000 0.815 141 A HN 0.802 nan 8.150 nan 0.000 0.443 142 H N -0.233 118.874 119.070 0.062 0.000 2.319 142 H HA -0.134 4.421 4.556 -0.000 0.000 0.299 142 H C 1.965 177.301 175.328 0.013 0.000 1.092 142 H CA 1.938 58.002 56.048 0.027 0.000 1.302 142 H CB 0.126 29.922 29.762 0.056 0.000 1.373 142 H HN 0.400 nan 8.280 nan 0.000 0.497 143 E N 0.397 120.811 120.200 0.357 0.000 2.047 143 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 143 E C 2.381 179.079 176.600 0.163 0.000 0.987 143 E CA 0.640 57.263 56.400 0.372 0.000 0.799 143 E CB -0.560 29.334 29.700 0.323 0.000 0.752 143 E HN 0.400 nan 8.360 nan 0.000 0.449 144 L N 1.537 122.825 121.223 0.107 0.000 2.079 144 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 144 L C 2.097 178.837 176.870 -0.218 0.000 1.081 144 L CA 1.805 56.606 54.840 -0.065 0.000 0.752 144 L CB -0.981 41.135 42.059 0.095 0.000 0.896 144 L HN 0.054 nan 8.230 nan 0.000 0.433 145 T N -1.588 112.909 114.554 -0.094 0.000 2.833 145 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 145 T C 1.728 176.277 174.700 -0.252 0.000 1.054 145 T CA 1.308 63.331 62.100 -0.130 0.000 1.135 145 T CB -0.423 68.456 68.868 0.018 0.000 0.869 145 T HN 0.434 nan 8.240 nan 0.000 0.466 146 H N 1.060 119.997 119.070 -0.221 0.000 2.387 146 H HA 0.055 4.611 4.556 -0.000 0.000 0.299 146 H C 2.567 177.596 175.328 -0.498 0.000 1.099 146 H CA 1.320 57.240 56.048 -0.213 0.000 1.315 146 H CB -0.562 29.226 29.762 0.043 0.000 1.380 146 H HN 0.420 nan 8.280 nan 0.000 0.513 147 A N 0.540 122.784 122.820 -0.960 0.000 1.877 147 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 147 A C 2.872 180.263 177.584 -0.322 0.000 1.186 147 A CA 1.621 52.942 52.037 -1.194 0.000 0.620 147 A CB -0.876 16.841 19.000 -2.138 0.000 0.822 147 A HN 0.212 nan 8.150 nan 0.000 0.443 148 V N -0.107 119.622 119.914 -0.310 0.000 2.252 148 V HA -0.282 3.837 4.120 -0.000 0.000 0.249 148 V C 2.752 178.794 176.094 -0.088 0.000 1.056 148 V CA 2.615 64.791 62.300 -0.207 0.000 1.022 148 V CB -1.461 30.117 31.823 -0.409 0.000 0.641 148 V HN 0.613 nan 8.190 nan 0.000 0.445 149 T N -0.553 113.945 114.554 -0.094 0.000 2.720 149 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 149 T C 1.664 176.364 174.700 0.001 0.000 1.037 149 T CA 1.754 63.829 62.100 -0.042 0.000 1.144 149 T CB -0.469 68.386 68.868 -0.022 0.000 0.864 149 T HN 0.460 nan 8.240 nan 0.000 0.444 150 D N 0.074 120.501 120.400 0.044 0.000 2.158 150 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 150 D C 1.358 177.655 176.300 -0.004 0.000 0.995 150 D CA 1.134 55.175 54.000 0.068 0.000 0.846 150 D CB -0.235 40.672 40.800 0.178 0.000 0.941 150 D HN 0.494 nan 8.370 nan 0.000 0.456 151 Y N -0.416 119.891 120.300 0.012 0.000 2.466 151 Y HA 0.064 4.614 4.550 -0.000 0.000 0.272 151 Y C 1.956 177.837 175.900 -0.032 0.000 1.169 151 Y CA 0.681 58.793 58.100 0.020 0.000 1.285 151 Y CB 0.361 38.850 38.460 0.049 0.000 1.078 151 Y HN 0.037 nan 8.280 nan 0.000 0.523 152 T N -4.796 109.787 114.554 0.048 0.000 2.995 152 T HA 0.335 4.685 4.350 -0.000 0.000 0.170 152 T C 2.109 176.779 174.700 -0.051 0.000 0.844 152 T CA 0.394 62.474 62.100 -0.032 0.000 1.137 152 T CB -0.743 68.063 68.868 -0.104 0.000 2.193 152 T HN -0.109 nan 8.240 nan 0.000 0.384 153 A N 1.154 123.937 122.820 -0.062 0.000 1.933 153 A HA 0.386 4.706 4.320 -0.000 0.000 0.218 153 A C 2.239 179.800 177.584 -0.038 0.000 1.175 153 A CA 1.914 53.921 52.037 -0.049 0.000 0.628 153 A CB -1.753 17.222 19.000 -0.041 0.000 0.814 153 A HN 2.048 nan 8.150 nan 0.000 0.444 154 G N -1.319 107.457 108.800 -0.039 0.000 2.198 154 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 154 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 154 G C 0.076 174.946 174.900 -0.049 0.000 1.025 154 G CA 0.233 45.311 45.100 -0.036 0.000 0.769 154 G HN 0.571 nan 8.290 nan 0.000 0.507 155 L N 0.075 121.254 121.223 -0.073 0.000 2.700 155 L HA 0.046 4.386 4.340 -0.000 0.000 0.276 155 L C 1.510 178.290 176.870 -0.150 0.000 1.200 155 L CA 0.152 54.939 54.840 -0.087 0.000 0.951 155 L CB 0.157 42.167 42.059 -0.082 0.000 1.226 155 L HN 0.217 nan 8.230 nan 0.000 0.489 156 I N 3.819 124.354 120.570 -0.059 0.000 2.710 156 I HA -0.134 4.036 4.170 -0.000 0.000 0.286 156 I C 0.217 176.326 176.117 -0.014 0.000 1.181 156 I CA 0.218 61.515 61.300 -0.005 0.000 1.430 156 I CB 0.142 38.164 38.000 0.038 0.000 1.367 156 I HN 0.393 nan 8.210 nan 0.000 0.577 157 Y N 5.611 125.930 120.300 0.031 0.000 3.103 157 Y HA 0.181 4.731 4.550 -0.000 0.000 0.389 157 Y C 0.572 176.488 175.900 0.028 0.000 1.082 157 Y CA 0.257 58.373 58.100 0.026 0.000 1.987 157 Y CB -0.383 38.080 38.460 0.006 0.000 2.096 157 Y HN 0.509 nan 8.280 nan 0.000 0.423 158 Q N 0.743 120.621 119.800 0.130 0.000 2.386 158 Q HA 0.247 4.587 4.340 -0.000 0.000 0.274 158 Q C -0.547 175.494 176.000 0.069 0.000 1.011 158 Q CA -0.651 55.212 55.803 0.101 0.000 0.867 158 Q CB 1.270 30.058 28.738 0.084 0.000 1.409 158 Q HN 0.462 nan 8.270 nan 0.000 0.395 159 N N 1.186 119.924 118.700 0.063 0.000 1.220 159 N HA -0.298 4.442 4.740 -0.000 0.000 0.114 159 N C 0.489 176.008 175.510 0.015 0.000 0.835 159 N CA 1.708 54.772 53.050 0.024 0.000 0.863 159 N CB -0.663 37.820 38.487 -0.006 0.000 0.992 159 N HN 0.809 nan 8.380 nan 0.000 0.632 160 E N 0.485 120.651 120.200 -0.057 0.000 2.072 160 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 160 E C 1.853 178.543 176.600 0.151 0.000 0.985 160 E CA 1.553 57.896 56.400 -0.095 0.000 0.801 160 E CB -0.152 29.359 29.700 -0.315 0.000 0.750 160 E HN 0.434 nan 8.360 nan 0.000 0.452 161 S N 0.391 116.148 115.700 0.095 0.000 2.365 161 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 161 S C 2.064 176.715 174.600 0.084 0.000 1.039 161 S CA 1.230 59.486 58.200 0.094 0.000 1.033 161 S CB -0.571 62.654 63.200 0.041 0.000 0.887 161 S HN 0.489 nan 8.310 nan 0.000 0.447 162 G N 0.975 109.817 108.800 0.070 0.000 2.422 162 G HA2 0.024 3.984 3.960 -0.000 0.000 0.218 162 G HA3 0.024 3.984 3.960 -0.000 0.000 0.218 162 G C 1.516 176.472 174.900 0.094 0.000 1.140 162 G CA 0.818 45.947 45.100 0.048 0.000 0.775 162 G HN 0.582 nan 8.290 nan 0.000 0.545 163 A N 0.706 123.634 122.820 0.180 0.000 1.930 163 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 163 A C 2.359 180.097 177.584 0.256 0.000 1.175 163 A CA 1.088 53.281 52.037 0.259 0.000 0.627 163 A CB -0.292 18.973 19.000 0.442 0.000 0.815 163 A HN 0.370 nan 8.150 nan 0.000 0.443 164 I N -0.004 120.737 120.570 0.286 0.000 2.252 164 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 164 I C 2.506 178.697 176.117 0.124 0.000 1.102 164 I CA 1.300 62.715 61.300 0.192 0.000 1.385 164 I CB -0.443 37.676 38.000 0.198 0.000 1.064 164 I HN 0.396 nan 8.210 nan 0.000 0.414 165 N N 1.064 119.810 118.700 0.076 0.000 2.036 165 N HA -0.247 4.493 4.740 -0.000 0.000 0.195 165 N C 1.788 177.349 175.510 0.085 0.000 1.037 165 N CA 1.742 54.808 53.050 0.027 0.000 0.855 165 N CB -0.101 38.305 38.487 -0.135 0.000 1.033 165 N HN 0.253 nan 8.380 nan 0.000 0.423 166 E N 0.582 120.858 120.200 0.126 0.000 2.077 166 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 166 E C 1.883 178.539 176.600 0.095 0.000 0.989 166 E CA 1.083 57.574 56.400 0.152 0.000 0.800 166 E CB -0.518 29.247 29.700 0.109 0.000 0.746 166 E HN 0.482 nan 8.360 nan 0.000 0.452 167 A N 1.446 124.325 122.820 0.099 0.000 1.902 167 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 167 A C 2.218 179.823 177.584 0.035 0.000 1.181 167 A CA 1.022 53.103 52.037 0.074 0.000 0.623 167 A CB -0.472 18.567 19.000 0.064 0.000 0.818 167 A HN 0.152 nan 8.150 nan 0.000 0.443 168 I N 0.205 120.818 120.570 0.073 0.000 2.208 168 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 168 I C 2.569 178.730 176.117 0.073 0.000 1.097 168 I CA 1.822 63.200 61.300 0.130 0.000 1.363 168 I CB -1.436 36.688 38.000 0.205 0.000 1.051 168 I HN 0.235 nan 8.210 nan 0.000 0.413 169 S N 0.482 116.088 115.700 -0.157 0.000 2.382 169 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 169 S C 1.564 176.071 174.600 -0.156 0.000 1.027 169 S CA 1.248 59.194 58.200 -0.422 0.000 0.991 169 S CB -0.162 62.195 63.200 -1.405 0.000 0.823 169 S HN 0.433 nan 8.310 nan 0.000 0.469 170 D N 1.257 121.664 120.400 0.011 0.000 2.149 170 D HA 0.032 4.672 4.640 -0.000 0.000 0.201 170 D C 1.840 178.143 176.300 0.006 0.000 0.972 170 D CA 0.650 54.733 54.000 0.138 0.000 0.835 170 D CB -0.316 40.579 40.800 0.159 0.000 0.966 170 D HN 0.344 nan 8.370 nan 0.000 0.476 171 I N 0.082 120.596 120.570 -0.093 0.000 2.127 171 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 171 I C 2.027 177.939 176.117 -0.342 0.000 1.075 171 I CA 1.090 62.221 61.300 -0.280 0.000 1.334 171 I CB -0.223 37.459 38.000 -0.529 0.000 1.040 171 I HN -0.096 nan 8.210 nan 0.000 0.405 172 F N 0.646 120.561 119.950 -0.058 0.000 2.293 172 F HA 0.026 4.553 4.527 -0.000 0.000 0.297 172 F C 2.502 178.176 175.800 -0.209 0.000 1.089 172 F CA 1.031 58.960 58.000 -0.119 0.000 1.377 172 F CB -1.323 37.687 39.000 0.016 0.000 1.051 172 F HN -0.004 nan 8.300 nan 0.000 0.511 173 G N -0.599 108.223 108.800 0.037 0.000 2.469 173 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 173 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 173 G C 1.758 176.598 174.900 -0.101 0.000 1.150 173 G CA 1.714 46.810 45.100 -0.005 0.000 0.763 173 G HN 0.298 nan 8.290 nan 0.000 0.561 174 T N 1.111 115.592 114.554 -0.121 0.000 2.812 174 T HA 0.043 4.393 4.350 -0.000 0.000 0.264 174 T C 2.435 177.040 174.700 -0.159 0.000 1.042 174 T CA 0.705 62.696 62.100 -0.182 0.000 1.140 174 T CB -0.168 68.556 68.868 -0.241 0.000 0.870 174 T HN 0.148 nan 8.240 nan 0.000 0.445 175 L N 0.848 121.938 121.223 -0.221 0.000 2.131 175 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 175 L C 2.597 179.274 176.870 -0.321 0.000 1.092 175 L CA 0.784 55.501 54.840 -0.205 0.000 0.759 175 L CB -0.666 41.297 42.059 -0.160 0.000 0.903 175 L HN 0.157 nan 8.230 nan 0.000 0.435 176 V N -0.071 119.533 119.914 -0.517 0.000 2.358 176 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 176 V C 2.469 178.483 176.094 -0.134 0.000 1.047 176 V CA 1.946 63.980 62.300 -0.443 0.000 1.035 176 V CB -0.424 31.167 31.823 -0.385 0.000 0.658 176 V HN 0.501 nan 8.190 nan 0.000 0.452 177 E N -0.290 119.805 120.200 -0.175 0.000 2.085 177 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 177 E C 2.069 178.533 176.600 -0.227 0.000 0.994 177 E CA 1.612 57.878 56.400 -0.223 0.000 0.801 177 E CB -0.181 29.331 29.700 -0.313 0.000 0.743 177 E HN 0.581 nan 8.360 nan 0.000 0.453 178 F N -0.462 119.382 119.950 -0.177 0.000 2.186 178 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 178 F C 2.218 178.007 175.800 -0.020 0.000 1.090 178 F CA 1.396 59.322 58.000 -0.123 0.000 1.307 178 F CB -0.558 38.340 39.000 -0.171 0.000 1.019 178 F HN 0.177 nan 8.300 nan 0.000 0.489 179 Y N 0.607 120.948 120.300 0.068 0.000 2.181 179 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 179 Y C 2.298 178.225 175.900 0.044 0.000 1.146 179 Y CA 1.354 59.501 58.100 0.079 0.000 1.164 179 Y CB -0.657 37.881 38.460 0.130 0.000 0.982 179 Y HN -0.027 nan 8.280 nan 0.000 0.515 180 A N 0.148 122.978 122.820 0.016 0.000 2.066 180 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 180 A C 1.254 178.793 177.584 -0.075 0.000 1.157 180 A CA 1.069 53.075 52.037 -0.052 0.000 0.670 180 A CB -0.704 18.319 19.000 0.039 0.000 0.804 180 A HN 0.686 nan 8.150 nan 0.000 0.453 181 N N -1.496 117.158 118.700 -0.077 0.000 2.740 181 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 181 N C -0.196 175.266 175.510 -0.079 0.000 1.062 181 N CA 1.221 54.227 53.050 -0.075 0.000 0.704 181 N CB -1.182 37.277 38.487 -0.047 0.000 0.968 181 N HN 0.653 nan 8.380 nan 0.000 0.547 182 K N 1.385 121.723 120.400 -0.103 0.000 2.449 182 K HA 0.218 4.538 4.320 -0.000 0.000 0.257 182 K C -0.309 176.211 176.600 -0.133 0.000 0.989 182 K CA -0.325 55.913 56.287 -0.082 0.000 0.916 182 K CB 0.251 32.732 32.500 -0.031 0.000 1.136 182 K HN 0.229 nan 8.250 nan 0.000 0.439 183 N N 2.933 121.562 118.700 -0.119 0.000 2.699 183 N HA -0.138 4.602 4.740 -0.000 0.000 0.256 183 N C -2.378 172.990 175.510 -0.237 0.000 0.993 183 N CA 0.653 53.624 53.050 -0.133 0.000 0.759 183 N CB -0.965 37.469 38.487 -0.088 0.000 0.906 183 N HN 0.589 nan 8.380 nan 0.000 0.541 184 P HA 0.283 nan 4.420 nan 0.000 0.274 184 P C -0.073 176.804 177.300 -0.704 0.000 1.231 184 P CA 0.281 62.913 63.100 -0.781 0.000 0.790 184 P CB 0.896 31.797 31.700 -1.331 0.000 0.951 185 D N -0.839 119.128 120.400 -0.722 0.000 2.779 185 D HA 0.221 4.861 4.640 -0.000 0.000 0.331 185 D C -1.181 175.036 176.300 -0.139 0.000 1.331 185 D CA -0.587 53.285 54.000 -0.213 0.000 0.866 185 D CB -0.222 40.549 40.800 -0.048 0.000 1.409 185 D HN 0.234 nan 8.370 nan 0.000 0.486 186 W N 0.200 121.590 121.300 0.151 0.000 3.067 186 W HA 0.330 4.990 4.660 -0.000 0.000 0.417 186 W C -0.093 176.455 176.519 0.048 0.000 1.029 186 W CA -0.358 57.080 57.345 0.155 0.000 1.992 186 W CB 0.553 30.124 29.460 0.185 0.000 1.122 186 W HN 0.072 nan 8.180 nan 0.000 0.681 187 E N 0.685 120.974 120.200 0.149 0.000 2.232 187 E HA 0.390 4.740 4.350 -0.000 0.000 0.265 187 E C -0.217 176.396 176.600 0.022 0.000 1.001 187 E CA -0.762 55.694 56.400 0.093 0.000 0.870 187 E CB 2.258 32.007 29.700 0.080 0.000 1.175 187 E HN -0.209 nan 8.360 nan 0.000 0.407 188 I N 0.559 121.124 120.570 -0.009 0.000 2.389 188 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 188 I C 1.101 177.170 176.117 -0.080 0.000 0.999 188 I CA -0.198 61.080 61.300 -0.037 0.000 1.129 188 I CB 0.461 38.450 38.000 -0.018 0.000 1.288 188 I HN 0.819 nan 8.210 nan 0.000 0.444 189 G N 5.350 114.125 108.800 -0.041 0.000 2.157 189 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 189 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 189 G C 0.980 175.912 174.900 0.054 0.000 0.979 189 G CA 0.460 45.569 45.100 0.016 0.000 0.650 189 G HN 0.722 nan 8.290 nan 0.000 0.529 190 E N 0.962 121.168 120.200 0.010 0.000 2.209 190 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 190 E C 1.272 177.905 176.600 0.056 0.000 0.993 190 E CA 1.671 58.094 56.400 0.039 0.000 0.819 190 E CB -0.391 29.319 29.700 0.016 0.000 0.745 190 E HN 0.420 nan 8.360 nan 0.000 0.477 191 D N 0.756 121.181 120.400 0.040 0.000 2.312 191 D HA -0.056 4.584 4.640 -0.000 0.000 0.211 191 D C 1.843 178.193 176.300 0.084 0.000 0.964 191 D CA 1.485 55.509 54.000 0.041 0.000 0.877 191 D CB 0.521 41.327 40.800 0.009 0.000 0.924 191 D HN 0.367 nan 8.370 nan 0.000 0.515 192 V N -3.117 116.885 119.914 0.147 0.000 3.502 192 V HA 0.244 4.364 4.120 -0.000 0.000 0.288 192 V C 0.172 176.440 176.094 0.289 0.000 1.461 192 V CA -0.641 61.795 62.300 0.227 0.000 1.029 192 V CB -0.612 31.374 31.823 0.271 0.000 0.843 192 V HN -0.119 nan 8.190 nan 0.000 0.438 193 Y N 3.854 124.157 120.300 0.004 0.000 2.304 193 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 193 Y C 1.194 176.953 175.900 -0.236 0.000 1.123 193 Y CA 0.265 58.185 58.100 -0.300 0.000 1.218 193 Y CB 0.661 38.935 38.460 -0.310 0.000 1.207 193 Y HN 0.613 nan 8.280 nan 0.000 0.495 194 T N 5.226 119.311 114.554 -0.783 0.000 2.898 194 T HA -0.127 4.222 4.350 -0.000 0.000 0.464 194 T C -1.888 172.653 174.700 -0.265 0.000 0.778 194 T CA 0.106 61.851 62.100 -0.590 0.000 2.398 194 T CB -1.124 67.277 68.868 -0.778 0.000 1.647 194 T HN 0.672 nan 8.240 nan 0.000 0.549 195 P HA -0.048 nan 4.420 nan 0.000 0.221 195 P C 1.738 178.993 177.300 -0.074 0.000 1.145 195 P CA 1.504 64.559 63.100 -0.075 0.000 0.795 195 P CB -0.467 31.213 31.700 -0.034 0.000 0.775 196 G N -0.788 107.952 108.800 -0.101 0.000 2.712 196 G HA2 0.093 4.052 3.960 -0.000 0.000 0.212 196 G HA3 0.093 4.052 3.960 -0.000 0.000 0.212 196 G C 0.687 175.542 174.900 -0.076 0.000 1.142 196 G CA 0.001 45.054 45.100 -0.077 0.000 0.789 196 G HN 0.253 nan 8.290 nan 0.000 0.535 197 I N 1.679 122.188 120.570 -0.102 0.000 2.389 197 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 197 I C 0.026 176.115 176.117 -0.046 0.000 0.999 197 I CA -0.756 60.499 61.300 -0.075 0.000 1.129 197 I CB 2.141 40.080 38.000 -0.102 0.000 1.288 197 I HN 0.032 nan 8.210 nan 0.000 0.444 198 S N 4.184 119.874 115.700 -0.017 0.000 2.586 198 S HA 0.639 5.109 4.470 -0.000 0.000 0.274 198 S C 1.015 175.630 174.600 0.025 0.000 1.281 198 S CA 0.397 58.598 58.200 0.001 0.000 1.035 198 S CB 1.511 64.713 63.200 0.003 0.000 0.962 198 S HN 1.169 nan 8.310 nan 0.000 0.512 199 G N 2.108 110.932 108.800 0.039 0.000 2.199 199 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 199 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 199 G C -0.193 174.777 174.900 0.116 0.000 0.982 199 G CA 0.340 45.478 45.100 0.064 0.000 0.632 199 G HN 1.135 nan 8.290 nan 0.000 0.529 200 D N 0.356 120.833 120.400 0.129 0.000 2.549 200 D HA 0.799 5.439 4.640 -0.000 0.000 0.270 200 D C 0.503 176.877 176.300 0.124 0.000 1.181 200 D CA 0.178 54.309 54.000 0.217 0.000 1.070 200 D CB 1.318 42.256 40.800 0.229 0.000 1.154 200 D HN 1.098 nan 8.370 nan 0.000 0.602 201 S N -1.659 113.967 115.700 -0.123 0.000 2.661 201 S HA 0.273 4.743 4.470 -0.000 0.000 0.268 201 S C 0.168 174.175 174.600 -0.989 0.000 1.162 201 S CA -0.754 57.252 58.200 -0.324 0.000 0.817 201 S CB 0.719 63.803 63.200 -0.193 0.000 1.141 201 S HN 0.304 nan 8.310 nan 0.000 0.477 202 L N 0.729 121.408 121.223 -0.905 0.000 2.095 202 L HA 0.482 4.822 4.340 -0.000 0.000 0.204 202 L C 0.839 177.353 176.870 -0.593 0.000 1.080 202 L CA 1.503 55.770 54.840 -0.955 0.000 0.759 202 L CB -0.514 41.196 42.059 -0.581 0.000 0.914 202 L HN 0.726 nan 8.230 nan 0.000 0.439 203 R N -1.934 118.352 120.500 -0.357 0.000 2.707 203 R HA 0.443 4.782 4.340 -0.000 0.000 0.272 203 R C -1.230 175.129 176.300 0.099 0.000 1.011 203 R CA -0.488 55.584 56.100 -0.047 0.000 0.893 203 R CB 1.894 32.206 30.300 0.021 0.000 1.233 203 R HN -0.062 nan 8.270 nan 0.000 0.464 204 S N 1.369 117.218 115.700 0.248 0.000 2.473 204 S HA 0.356 4.826 4.470 -0.000 0.000 0.307 204 S C 0.672 175.319 174.600 0.079 0.000 1.094 204 S CA -0.622 57.684 58.200 0.177 0.000 1.070 204 S CB 1.247 64.548 63.200 0.169 0.000 1.019 204 S HN 0.651 nan 8.310 nan 0.000 0.480 205 M N 2.876 122.520 119.600 0.074 0.000 2.394 205 M HA 0.018 4.498 4.480 -0.000 0.000 0.266 205 M C 2.218 178.367 176.300 -0.251 0.000 1.098 205 M CA 0.792 56.113 55.300 0.034 0.000 1.149 205 M CB -0.332 32.419 32.600 0.253 0.000 1.369 205 M HN 0.785 nan 8.290 nan 0.000 0.450 206 S N -0.535 114.883 115.700 -0.471 0.000 2.387 206 S HA -0.081 4.388 4.470 -0.000 0.000 0.226 206 S C 0.678 174.899 174.600 -0.632 0.000 1.026 206 S CA 1.018 58.513 58.200 -1.175 0.000 0.972 206 S CB -0.081 62.499 63.200 -1.034 0.000 0.814 206 S HN 0.400 nan 8.310 nan 0.000 0.477 207 D N 1.081 121.293 120.400 -0.312 0.000 2.429 207 D HA 0.428 5.068 4.640 -0.000 0.000 0.255 207 D C -2.480 173.763 176.300 -0.096 0.000 1.257 207 D CA -2.195 51.690 54.000 -0.192 0.000 0.890 207 D CB 1.420 42.116 40.800 -0.172 0.000 1.267 207 D HN -0.085 nan 8.370 nan 0.000 0.521 208 P HA -0.135 nan 4.420 nan 0.000 0.217 208 P C 1.164 178.488 177.300 0.041 0.000 1.148 208 P CA 1.296 64.419 63.100 0.038 0.000 0.828 208 P CB 0.303 32.041 31.700 0.062 0.000 0.783 209 A N -0.464 122.366 122.820 0.018 0.000 2.067 209 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 209 A C 2.220 179.756 177.584 -0.079 0.000 1.158 209 A CA 1.464 53.508 52.037 0.012 0.000 0.661 209 A CB -1.112 17.912 19.000 0.040 0.000 0.801 209 A HN 0.132 nan 8.150 nan 0.000 0.452 210 K N -1.376 118.909 120.400 -0.191 0.000 2.113 210 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 210 K C 0.146 176.365 176.600 -0.635 0.000 1.047 210 K CA 1.719 57.736 56.287 -0.450 0.000 0.928 210 K CB -0.248 31.888 32.500 -0.606 0.000 0.716 210 K HN 0.556 nan 8.250 nan 0.000 0.446 211 Y N -0.699 119.606 120.300 0.008 0.000 2.734 211 Y HA 0.312 4.862 4.550 -0.000 0.000 0.278 211 Y C 0.867 176.775 175.900 0.013 0.000 1.108 211 Y CA -0.248 57.857 58.100 0.007 0.000 1.211 211 Y CB 1.001 39.453 38.460 -0.013 0.000 1.182 211 Y HN 0.258 nan 8.280 nan 0.000 0.547 212 G N -0.327 108.524 108.800 0.085 0.000 2.159 212 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 212 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 212 G C -0.257 174.692 174.900 0.082 0.000 0.977 212 G CA 0.046 45.191 45.100 0.074 0.000 0.652 212 G HN 0.292 nan 8.290 nan 0.000 0.531 213 D N 1.492 121.952 120.400 0.100 0.000 2.193 213 D HA 0.488 5.128 4.640 -0.000 0.000 0.249 213 D C -1.988 174.388 176.300 0.126 0.000 1.034 213 D CA -1.308 52.759 54.000 0.113 0.000 0.902 213 D CB 1.741 42.617 40.800 0.127 0.000 1.182 213 D HN 0.143 nan 8.370 nan 0.000 0.436 214 P HA 0.094 nan 4.420 nan 0.000 0.271 214 P C -0.195 177.230 177.300 0.209 0.000 1.218 214 P CA -0.165 63.044 63.100 0.182 0.000 0.780 214 P CB 0.833 32.645 31.700 0.187 0.000 0.901 215 D N -0.883 119.688 120.400 0.286 0.000 2.563 215 D HA 0.111 4.751 4.640 -0.000 0.000 0.237 215 D C -0.028 176.601 176.300 0.547 0.000 1.282 215 D CA 0.023 54.236 54.000 0.355 0.000 0.816 215 D CB -0.313 40.713 40.800 0.375 0.000 1.066 215 D HN 0.410 nan 8.370 nan 0.000 0.501 216 H N -0.706 118.529 119.070 0.275 0.000 3.085 216 H HA 0.060 4.616 4.556 -0.000 0.000 0.356 216 H C -0.805 174.635 175.328 0.186 0.000 1.178 216 H CA -0.548 55.602 56.048 0.169 0.000 1.214 216 H CB 1.254 30.905 29.762 -0.186 0.000 1.881 216 H HN -0.168 nan 8.280 nan 0.000 0.538 217 Y N 3.180 123.348 120.300 -0.220 0.000 2.256 217 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 217 Y C 2.471 178.445 175.900 0.123 0.000 1.155 217 Y CA 2.506 60.616 58.100 0.018 0.000 1.203 217 Y CB 0.103 38.545 38.460 -0.030 0.000 0.980 217 Y HN 0.585 nan 8.280 nan 0.000 0.530 218 S N -0.787 115.129 115.700 0.360 0.000 2.474 218 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 218 S C 1.358 175.993 174.600 0.059 0.000 0.997 218 S CA 1.054 59.366 58.200 0.186 0.000 0.949 218 S CB -0.346 62.959 63.200 0.175 0.000 0.766 218 S HN 0.515 nan 8.310 nan 0.000 0.517 219 K N 1.466 121.922 120.400 0.093 0.000 2.440 219 K HA 0.170 4.490 4.320 -0.000 0.000 0.206 219 K C 0.272 176.911 176.600 0.065 0.000 1.025 219 K CA -0.394 55.937 56.287 0.073 0.000 1.135 219 K CB 0.394 32.962 32.500 0.114 0.000 0.856 219 K HN 0.561 nan 8.250 nan 0.000 0.502 220 R N 0.436 120.924 120.500 -0.020 0.000 2.643 220 R HA 0.017 4.356 4.340 -0.000 0.000 0.270 220 R C -0.618 175.694 176.300 0.020 0.000 1.061 220 R CA -0.378 55.703 56.100 -0.030 0.000 1.107 220 R CB 0.173 30.309 30.300 -0.273 0.000 0.999 220 R HN -0.053 nan 8.270 nan 0.000 0.460 221 Y N 2.476 122.757 120.300 -0.032 0.000 2.335 221 Y HA 0.087 4.637 4.550 -0.000 0.000 0.331 221 Y C 0.628 176.499 175.900 -0.049 0.000 1.094 221 Y CA 0.397 58.486 58.100 -0.018 0.000 1.253 221 Y CB 1.319 39.793 38.460 0.023 0.000 1.203 221 Y HN 0.859 nan 8.280 nan 0.000 0.508 222 T N 1.193 115.348 114.554 -0.666 0.000 3.040 222 T HA 0.380 4.730 4.350 -0.000 0.000 0.266 222 T C 0.851 175.176 174.700 -0.625 0.000 1.005 222 T CA 0.157 61.954 62.100 -0.504 0.000 0.906 222 T CB -0.181 68.513 68.868 -0.290 0.000 1.082 222 T HN 0.727 nan 8.240 nan 0.000 0.531 223 G N 1.593 109.659 108.800 -1.224 0.000 2.508 223 G HA2 0.401 4.361 3.960 -0.000 0.000 0.278 223 G HA3 0.401 4.361 3.960 -0.000 0.000 0.278 223 G C 1.007 175.761 174.900 -0.243 0.000 1.389 223 G CA 0.287 44.998 45.100 -0.648 0.000 1.050 223 G HN 0.334 nan 8.290 nan 0.000 0.522 224 T N -2.746 111.833 114.554 0.042 0.000 3.022 224 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 224 T C 0.950 175.772 174.700 0.204 0.000 1.060 224 T CA 0.072 62.237 62.100 0.108 0.000 1.013 224 T CB -0.058 68.846 68.868 0.059 0.000 0.982 224 T HN 0.482 nan 8.240 nan 0.000 0.508 225 Q N 1.722 121.708 119.800 0.311 0.000 2.428 225 Q HA 0.164 4.503 4.340 -0.000 0.000 0.276 225 Q C -0.037 176.075 176.000 0.186 0.000 1.059 225 Q CA 0.405 56.330 55.803 0.203 0.000 0.923 225 Q CB 0.108 28.925 28.738 0.131 0.000 1.283 225 Q HN 0.368 nan 8.270 nan 0.000 0.447 226 D N 1.274 121.747 120.400 0.121 0.000 2.723 226 D HA -0.237 4.403 4.640 -0.000 0.000 0.236 226 D C -1.004 175.397 176.300 0.168 0.000 1.138 226 D CA 1.165 55.253 54.000 0.147 0.000 0.676 226 D CB -1.679 39.198 40.800 0.127 0.000 1.069 226 D HN 0.918 nan 8.370 nan 0.000 0.430 227 N N -1.266 117.519 118.700 0.142 0.000 2.725 227 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 227 N C 0.810 176.402 175.510 0.136 0.000 1.103 227 N CA 1.507 54.632 53.050 0.125 0.000 0.707 227 N CB -1.195 37.366 38.487 0.124 0.000 1.043 227 N HN 0.951 nan 8.380 nan 0.000 0.553 228 G N -1.653 107.255 108.800 0.180 0.000 2.149 228 G HA2 0.132 4.092 3.960 -0.000 0.000 0.235 228 G HA3 0.132 4.092 3.960 -0.000 0.000 0.235 228 G C 0.769 175.835 174.900 0.278 0.000 1.018 228 G CA 0.485 45.697 45.100 0.187 0.000 0.728 228 G HN 1.548 nan 8.290 nan 0.000 0.508 229 G N -2.097 106.897 108.800 0.324 0.000 2.212 229 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.255 229 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.255 229 G C 1.693 176.704 174.900 0.184 0.000 1.062 229 G CA 1.412 46.669 45.100 0.263 0.000 0.815 229 G HN 2.171 nan 8.290 nan 0.000 0.497 230 V N -3.418 116.574 119.914 0.130 0.000 2.490 230 V HA -0.102 4.018 4.120 -0.000 0.000 0.250 230 V C 1.944 178.018 176.094 -0.035 0.000 1.061 230 V CA 2.546 64.869 62.300 0.039 0.000 1.064 230 V CB -0.638 31.170 31.823 -0.025 0.000 0.670 230 V HN 0.545 nan 8.190 nan 0.000 0.461 231 H N -0.917 118.248 119.070 0.160 0.000 2.551 231 H HA 0.453 5.009 4.556 -0.000 0.000 0.271 231 H C 1.690 177.086 175.328 0.112 0.000 0.984 231 H CA 0.753 56.888 56.048 0.145 0.000 1.164 231 H CB 0.239 30.069 29.762 0.112 0.000 1.437 231 H HN 0.430 nan 8.280 nan 0.000 0.550 232 I N -0.237 120.448 120.570 0.191 0.000 2.962 232 I HA -0.093 4.077 4.170 -0.000 0.000 0.246 232 I C 1.436 177.665 176.117 0.186 0.000 1.091 232 I CA 0.197 61.581 61.300 0.141 0.000 1.469 232 I CB 0.045 38.071 38.000 0.043 0.000 1.324 232 I HN 0.115 nan 8.210 nan 0.000 0.461 233 N N 1.288 120.126 118.700 0.229 0.000 2.519 233 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 233 N C 1.877 177.606 175.510 0.365 0.000 1.062 233 N CA 1.387 54.627 53.050 0.315 0.000 0.910 233 N CB -0.314 38.368 38.487 0.325 0.000 0.958 233 N HN 0.386 nan 8.380 nan 0.000 0.445 234 S N -0.502 115.356 115.700 0.263 0.000 2.419 234 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 234 S C 2.137 176.818 174.600 0.136 0.000 1.016 234 S CA 1.063 59.379 58.200 0.193 0.000 0.974 234 S CB -0.881 62.422 63.200 0.172 0.000 0.786 234 S HN 0.330 nan 8.310 nan 0.000 0.492 235 G N 1.925 110.817 108.800 0.152 0.000 2.450 235 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.220 235 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.220 235 G C 1.323 176.275 174.900 0.087 0.000 1.130 235 G CA 0.988 46.157 45.100 0.115 0.000 0.760 235 G HN 0.601 nan 8.290 nan 0.000 0.557 236 I N 0.571 121.216 120.570 0.125 0.000 2.252 236 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 236 I C 2.344 178.409 176.117 -0.086 0.000 1.102 236 I CA 0.516 61.870 61.300 0.090 0.000 1.385 236 I CB -0.037 38.115 38.000 0.253 0.000 1.064 236 I HN 0.074 nan 8.210 nan 0.000 0.414 237 I N 0.460 120.936 120.570 -0.157 0.000 2.406 237 I HA -0.151 4.019 4.170 -0.000 0.000 0.249 237 I C 2.109 178.145 176.117 -0.136 0.000 1.122 237 I CA 1.147 62.325 61.300 -0.202 0.000 1.431 237 I CB -1.585 36.300 38.000 -0.192 0.000 1.087 237 I HN 0.258 nan 8.210 nan 0.000 0.424 238 N N 1.546 120.208 118.700 -0.064 0.000 2.104 238 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 238 N C 1.832 177.302 175.510 -0.066 0.000 1.024 238 N CA 1.283 54.309 53.050 -0.040 0.000 0.853 238 N CB -0.293 38.212 38.487 0.030 0.000 1.008 238 N HN 0.253 nan 8.380 nan 0.000 0.424 239 K N 1.151 121.497 120.400 -0.089 0.000 2.026 239 K HA 0.059 4.379 4.320 -0.000 0.000 0.208 239 K C 1.829 178.323 176.600 -0.177 0.000 1.048 239 K CA 1.346 57.550 56.287 -0.139 0.000 0.929 239 K CB -0.642 31.760 32.500 -0.163 0.000 0.713 239 K HN 0.113 nan 8.250 nan 0.000 0.439 240 A N 0.628 123.295 122.820 -0.254 0.000 1.883 240 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 240 A C 2.404 179.788 177.584 -0.333 0.000 1.186 240 A CA 2.326 54.123 52.037 -0.399 0.000 0.624 240 A CB -1.257 17.259 19.000 -0.806 0.000 0.822 240 A HN 0.443 nan 8.150 nan 0.000 0.444 241 A N -1.426 121.207 122.820 -0.312 0.000 1.883 241 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 241 A C 2.162 179.574 177.584 -0.287 0.000 1.186 241 A CA 1.811 53.624 52.037 -0.372 0.000 0.624 241 A CB -0.959 17.728 19.000 -0.522 0.000 0.822 241 A HN 0.821 nan 8.150 nan 0.000 0.444 242 Y N 0.514 120.586 120.300 -0.380 0.000 2.114 242 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 242 Y C 1.960 177.520 175.900 -0.565 0.000 1.165 242 Y CA 2.037 59.739 58.100 -0.663 0.000 1.148 242 Y CB -0.355 37.755 38.460 -0.584 0.000 0.972 242 Y HN 0.225 nan 8.280 nan 0.000 0.504 243 L N -0.414 120.566 121.223 -0.404 0.000 2.046 243 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 243 L C 2.484 179.144 176.870 -0.350 0.000 1.077 243 L CA 1.517 56.128 54.840 -0.382 0.000 0.747 243 L CB -0.570 41.371 42.059 -0.197 0.000 0.896 243 L HN 0.284 nan 8.230 nan 0.000 0.432 244 I N -0.978 119.433 120.570 -0.265 0.000 2.208 244 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 244 I C 2.831 178.823 176.117 -0.207 0.000 1.097 244 I CA 1.578 62.782 61.300 -0.161 0.000 1.363 244 I CB -0.285 37.692 38.000 -0.037 0.000 1.051 244 I HN 0.245 nan 8.210 nan 0.000 0.413 245 S N -0.084 115.433 115.700 -0.305 0.000 2.335 245 S HA -0.151 4.319 4.470 -0.000 0.000 0.217 245 S C 1.948 176.317 174.600 -0.386 0.000 1.032 245 S CA 1.153 59.182 58.200 -0.284 0.000 0.985 245 S CB 0.034 63.103 63.200 -0.218 0.000 0.896 245 S HN 0.355 nan 8.310 nan 0.000 0.445 246 Q N 0.332 119.719 119.800 -0.689 0.000 2.396 246 Q HA 0.318 4.658 4.340 -0.000 0.000 0.209 246 Q C 1.292 177.008 176.000 -0.474 0.000 0.906 246 Q CA 0.634 56.026 55.803 -0.684 0.000 0.927 246 Q CB -0.090 27.904 28.738 -1.240 0.000 1.069 246 Q HN 0.643 nan 8.270 nan 0.000 0.523 247 G N 0.094 108.638 108.800 -0.428 0.000 2.796 247 G HA2 0.099 4.058 3.960 -0.000 0.000 0.226 247 G HA3 0.099 4.058 3.960 -0.000 0.000 0.226 247 G C 0.158 174.932 174.900 -0.211 0.000 1.381 247 G CA 0.044 44.992 45.100 -0.253 0.000 0.867 247 G HN 0.810 nan 8.290 nan 0.000 0.552 248 G N -2.898 105.837 108.800 -0.107 0.000 2.359 248 G HA2 0.584 4.543 3.960 -0.000 0.000 0.303 248 G HA3 0.584 4.543 3.960 -0.000 0.000 0.303 248 G C -0.572 174.325 174.900 -0.005 0.000 1.293 248 G CA 0.516 45.586 45.100 -0.049 0.000 0.964 248 G HN 1.810 nan 8.290 nan 0.000 0.531 249 T N 0.036 114.602 114.554 0.021 0.000 2.859 249 T HA 0.690 5.040 4.350 -0.000 0.000 0.281 249 T C -0.919 173.845 174.700 0.106 0.000 1.005 249 T CA -0.090 62.039 62.100 0.048 0.000 1.025 249 T CB 1.429 70.308 68.868 0.019 0.000 0.977 249 T HN 0.948 nan 8.240 nan 0.000 0.458 250 H N 1.199 120.263 119.070 -0.009 0.000 3.149 250 H HA 0.287 4.843 4.556 -0.000 0.000 0.334 250 H C -1.054 174.324 175.328 0.083 0.000 1.000 250 H CA -0.778 55.253 56.048 -0.028 0.000 1.415 250 H CB 0.072 29.853 29.762 0.032 0.000 1.819 250 H HN 0.686 nan 8.280 nan 0.000 0.486 251 Y N 3.015 123.132 120.300 -0.305 0.000 3.225 251 Y HA -0.233 4.317 4.550 -0.000 0.000 0.211 251 Y C 1.630 177.481 175.900 -0.082 0.000 1.223 251 Y CA 1.864 59.832 58.100 -0.220 0.000 1.284 251 Y CB -1.533 36.762 38.460 -0.276 0.000 1.367 251 Y HN 1.147 nan 8.280 nan 0.000 0.566 252 G N -1.800 107.019 108.800 0.032 0.000 2.148 252 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 252 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 252 G C -0.195 174.739 174.900 0.057 0.000 0.981 252 G CA 0.023 45.146 45.100 0.038 0.000 0.670 252 G HN 0.675 nan 8.290 nan 0.000 0.528 253 V N 0.977 120.941 119.914 0.083 0.000 2.417 253 V HA 0.653 4.773 4.120 -0.000 0.000 0.291 253 V C 0.458 176.596 176.094 0.073 0.000 1.024 253 V CA -0.393 61.958 62.300 0.086 0.000 0.861 253 V CB 1.839 33.733 31.823 0.119 0.000 0.985 253 V HN 0.300 nan 8.190 nan 0.000 0.436 254 S N 3.627 119.354 115.700 0.045 0.000 2.525 254 S HA 0.659 5.129 4.470 -0.000 0.000 0.278 254 S C -0.325 174.284 174.600 0.015 0.000 1.234 254 S CA -0.482 57.733 58.200 0.025 0.000 1.058 254 S CB 1.560 64.766 63.200 0.011 0.000 0.983 254 S HN 0.485 nan 8.310 nan 0.000 0.495 255 V N 3.662 123.573 119.914 -0.006 0.000 2.487 255 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 255 V C -0.320 175.739 176.094 -0.057 0.000 1.028 255 V CA -0.829 61.453 62.300 -0.030 0.000 0.860 255 V CB 1.850 33.643 31.823 -0.050 0.000 0.991 255 V HN 0.662 nan 8.190 nan 0.000 0.427 256 V N 4.344 124.226 119.914 -0.053 0.000 2.405 256 V HA 0.424 4.544 4.120 -0.000 0.000 0.264 256 V C 1.152 177.189 176.094 -0.094 0.000 1.048 256 V CA -0.035 62.226 62.300 -0.066 0.000 0.966 256 V CB 0.987 32.780 31.823 -0.050 0.000 1.015 256 V HN 0.993 nan 8.190 nan 0.000 0.477 257 G N 4.227 112.951 108.800 -0.125 0.000 2.483 257 G HA2 0.409 4.369 3.960 -0.000 0.000 0.248 257 G HA3 0.409 4.369 3.960 -0.000 0.000 0.248 257 G C 0.620 175.442 174.900 -0.130 0.000 1.248 257 G CA -0.316 44.687 45.100 -0.162 0.000 0.838 257 G HN 0.976 nan 8.290 nan 0.000 0.566 258 I N -0.507 119.984 120.570 -0.131 0.000 4.154 258 I HA 0.543 4.713 4.170 -0.000 0.000 0.334 258 I C 0.762 176.817 176.117 -0.104 0.000 1.371 258 I CA 0.055 61.282 61.300 -0.121 0.000 1.110 258 I CB -0.067 37.847 38.000 -0.142 0.000 1.085 258 I HN 0.946 nan 8.210 nan 0.000 0.398 259 G N 2.010 110.748 108.800 -0.105 0.000 2.662 259 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 259 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 259 G C 0.103 174.976 174.900 -0.044 0.000 1.271 259 G CA -0.244 44.810 45.100 -0.077 0.000 0.816 259 G HN 0.308 nan 8.290 nan 0.000 0.608 260 R N 0.060 120.536 120.500 -0.041 0.000 2.081 260 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 260 R C 2.081 178.396 176.300 0.026 0.000 1.131 260 R CA 1.985 58.069 56.100 -0.027 0.000 0.960 260 R CB -0.253 29.944 30.300 -0.172 0.000 0.856 260 R HN 0.632 nan 8.270 nan 0.000 0.436 261 D N 0.610 121.029 120.400 0.031 0.000 2.104 261 D HA -0.144 4.495 4.640 -0.000 0.000 0.194 261 D C 1.715 178.093 176.300 0.131 0.000 0.994 261 D CA 1.353 55.400 54.000 0.077 0.000 0.830 261 D CB -0.096 40.735 40.800 0.052 0.000 0.959 261 D HN 0.208 nan 8.370 nan 0.000 0.452 262 K N 0.012 120.474 120.400 0.103 0.000 2.097 262 K HA -0.080 4.239 4.320 -0.000 0.000 0.205 262 K C 2.079 178.804 176.600 0.208 0.000 1.050 262 K CA 0.232 56.612 56.287 0.156 0.000 0.938 262 K CB -0.198 32.291 32.500 -0.018 0.000 0.718 262 K HN 0.039 nan 8.250 nan 0.000 0.442 263 L N 1.205 122.510 121.223 0.138 0.000 1.990 263 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 263 L C 2.142 179.163 176.870 0.251 0.000 1.072 263 L CA 2.321 57.253 54.840 0.153 0.000 0.755 263 L CB -1.155 40.914 42.059 0.017 0.000 0.889 263 L HN 0.192 nan 8.230 nan 0.000 0.432 264 G N -0.738 108.206 108.800 0.240 0.000 2.446 264 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 264 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 264 G C 1.654 176.932 174.900 0.630 0.000 1.168 264 G CA 1.023 46.392 45.100 0.447 0.000 0.771 264 G HN 0.477 nan 8.290 nan 0.000 0.551 265 K N -0.136 120.554 120.400 0.482 0.000 2.057 265 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 265 K C 2.478 179.334 176.600 0.426 0.000 1.049 265 K CA 1.009 57.565 56.287 0.448 0.000 0.931 265 K CB -0.239 32.462 32.500 0.334 0.000 0.714 265 K HN 0.339 nan 8.250 nan 0.000 0.440 266 I N -0.001 120.824 120.570 0.425 0.000 2.252 266 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 266 I C 1.972 178.279 176.117 0.316 0.000 1.102 266 I CA 1.261 62.774 61.300 0.355 0.000 1.385 266 I CB -0.149 38.072 38.000 0.368 0.000 1.064 266 I HN 0.003 nan 8.210 nan 0.000 0.414 267 F N -0.584 119.523 119.950 0.263 0.000 2.259 267 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 267 F C 2.361 178.387 175.800 0.376 0.000 1.088 267 F CA 1.122 59.278 58.000 0.259 0.000 1.358 267 F CB -0.683 38.387 39.000 0.116 0.000 1.040 267 F HN 0.025 nan 8.300 nan 0.000 0.505 268 Y N 0.731 121.341 120.300 0.516 0.000 2.200 268 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 268 Y C 2.725 178.670 175.900 0.076 0.000 1.137 268 Y CA 1.767 59.980 58.100 0.187 0.000 1.163 268 Y CB -0.354 37.972 38.460 -0.223 0.000 0.988 268 Y HN -0.091 nan 8.280 nan 0.000 0.518 269 R N 0.135 120.728 120.500 0.156 0.000 2.081 269 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 269 R C 2.367 178.651 176.300 -0.027 0.000 1.131 269 R CA 1.233 57.353 56.100 0.032 0.000 0.960 269 R CB -0.527 29.852 30.300 0.132 0.000 0.856 269 R HN 0.433 nan 8.270 nan 0.000 0.436 270 A N 1.072 123.915 122.820 0.039 0.000 1.865 270 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 270 A C 2.033 179.592 177.584 -0.042 0.000 1.191 270 A CA 1.435 53.491 52.037 0.033 0.000 0.623 270 A CB -0.730 18.182 19.000 -0.146 0.000 0.826 270 A HN 0.386 nan 8.150 nan 0.000 0.444 271 L N 0.358 121.533 121.223 -0.079 0.000 2.046 271 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 271 L C 2.581 179.320 176.870 -0.218 0.000 1.077 271 L CA 2.949 57.723 54.840 -0.110 0.000 0.747 271 L CB -0.707 41.304 42.059 -0.080 0.000 0.896 271 L HN 0.565 nan 8.230 nan 0.000 0.432 272 T N -5.002 109.329 114.554 -0.371 0.000 3.065 272 T HA 0.033 4.383 4.350 -0.000 0.000 0.252 272 T C 1.636 176.153 174.700 -0.304 0.000 1.099 272 T CA 0.666 62.537 62.100 -0.383 0.000 1.063 272 T CB 0.304 68.817 68.868 -0.593 0.000 0.948 272 T HN 0.276 nan 8.240 nan 0.000 0.506 273 Q N -1.267 118.324 119.800 -0.349 0.000 2.313 273 Q HA 0.395 4.735 4.340 -0.000 0.000 0.263 273 Q C 0.465 176.045 176.000 -0.700 0.000 0.820 273 Q CA 0.281 55.749 55.803 -0.558 0.000 0.974 273 Q CB 0.588 28.878 28.738 -0.748 0.000 1.156 273 Q HN 0.615 nan 8.270 nan 0.000 0.517 274 Y N -1.222 119.021 120.300 -0.094 0.000 2.652 274 Y HA 0.368 4.918 4.550 -0.000 0.000 0.275 274 Y C 0.327 176.180 175.900 -0.079 0.000 1.133 274 Y CA -0.463 57.586 58.100 -0.085 0.000 1.246 274 Y CB 0.545 38.947 38.460 -0.096 0.000 1.334 274 Y HN -0.137 nan 8.280 nan 0.000 0.493 275 L N 1.487 122.739 121.223 0.049 0.000 2.467 275 L HA 0.253 4.593 4.340 -0.000 0.000 0.270 275 L C 0.689 177.556 176.870 -0.005 0.000 1.205 275 L CA 0.248 55.097 54.840 0.014 0.000 0.828 275 L CB 0.506 42.564 42.059 -0.002 0.000 1.101 275 L HN 0.210 nan 8.230 nan 0.000 0.479 276 T N -1.958 112.596 114.554 0.000 0.000 2.887 276 T HA 0.418 4.768 4.350 -0.000 0.000 0.292 276 T C -2.272 172.425 174.700 -0.006 0.000 1.087 276 T CA -1.867 60.230 62.100 -0.006 0.000 1.009 276 T CB 1.956 70.824 68.868 -0.001 0.000 1.203 276 T HN 0.222 nan 8.240 nan 0.000 0.518 277 P HA -0.056 nan 4.420 nan 0.000 0.217 277 P C 1.263 178.564 177.300 0.001 0.000 1.148 277 P CA 1.563 64.658 63.100 -0.009 0.000 0.828 277 P CB -0.097 31.600 31.700 -0.005 0.000 0.783 278 T N -6.187 108.371 114.554 0.007 0.000 3.134 278 T HA 0.224 4.574 4.350 -0.000 0.000 0.260 278 T C 0.559 175.273 174.700 0.022 0.000 1.027 278 T CA -0.370 61.738 62.100 0.014 0.000 0.913 278 T CB -0.730 68.143 68.868 0.010 0.000 1.046 278 T HN -0.185 nan 8.240 nan 0.000 0.553 279 S N 4.087 119.803 115.700 0.027 0.000 2.593 279 S HA 0.182 4.652 4.470 -0.000 0.000 0.300 279 S C 0.645 175.292 174.600 0.078 0.000 1.267 279 S CA -0.361 57.863 58.200 0.040 0.000 1.065 279 S CB -0.048 63.174 63.200 0.036 0.000 0.807 279 S HN 0.885 nan 8.310 nan 0.000 0.499 280 N N 1.440 120.188 118.700 0.081 0.000 2.604 280 N HA 0.379 5.119 4.740 -0.000 0.000 0.297 280 N C 0.447 176.118 175.510 0.269 0.000 1.266 280 N CA -0.856 52.276 53.050 0.137 0.000 0.961 280 N CB -0.198 38.323 38.487 0.057 0.000 1.166 280 N HN 0.267 nan 8.380 nan 0.000 0.601 281 F N -0.550 119.427 119.950 0.045 0.000 2.126 281 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 281 F C 2.716 178.470 175.800 -0.077 0.000 1.096 281 F CA 1.043 59.068 58.000 0.041 0.000 1.255 281 F CB -1.192 37.854 39.000 0.077 0.000 0.997 281 F HN 0.589 nan 8.300 nan 0.000 0.479 282 S N -0.531 115.214 115.700 0.076 0.000 2.368 282 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 282 S C 1.958 176.489 174.600 -0.116 0.000 1.030 282 S CA 1.454 59.611 58.200 -0.072 0.000 0.999 282 S CB -0.201 62.955 63.200 -0.074 0.000 0.844 282 S HN 0.502 nan 8.310 nan 0.000 0.459 283 Q N -0.050 119.715 119.800 -0.058 0.000 2.172 283 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 283 Q C 2.167 178.089 176.000 -0.130 0.000 0.964 283 Q CA 1.170 56.923 55.803 -0.083 0.000 0.855 283 Q CB -0.273 28.446 28.738 -0.032 0.000 0.918 283 Q HN 0.483 nan 8.270 nan 0.000 0.444 284 L N 1.198 122.359 121.223 -0.104 0.000 2.017 284 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 284 L C 2.370 178.967 176.870 -0.455 0.000 1.073 284 L CA 1.832 56.568 54.840 -0.173 0.000 0.745 284 L CB -0.482 41.557 42.059 -0.033 0.000 0.894 284 L HN 0.066 nan 8.230 nan 0.000 0.432 285 R N -0.384 119.682 120.500 -0.723 0.000 2.096 285 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 285 R C 2.117 178.028 176.300 -0.648 0.000 1.139 285 R CA 1.857 57.217 56.100 -1.234 0.000 0.952 285 R CB -0.548 29.142 30.300 -1.017 0.000 0.854 285 R HN 0.538 nan 8.270 nan 0.000 0.436 286 A N 0.527 123.101 122.820 -0.411 0.000 1.902 286 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 286 A C 2.370 179.752 177.584 -0.336 0.000 1.181 286 A CA 1.645 53.497 52.037 -0.308 0.000 0.623 286 A CB -0.725 18.137 19.000 -0.229 0.000 0.818 286 A HN 0.582 nan 8.150 nan 0.000 0.443 287 A N -0.181 122.451 122.820 -0.313 0.000 1.902 287 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 287 A C 2.475 179.886 177.584 -0.287 0.000 1.181 287 A CA 2.073 53.936 52.037 -0.289 0.000 0.623 287 A CB -0.907 18.018 19.000 -0.125 0.000 0.818 287 A HN 1.017 nan 8.150 nan 0.000 0.443 288 A N -0.747 121.876 122.820 -0.327 0.000 1.929 288 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 288 A C 2.208 179.699 177.584 -0.156 0.000 1.176 288 A CA 1.513 53.386 52.037 -0.273 0.000 0.628 288 A CB -0.810 18.003 19.000 -0.311 0.000 0.816 288 A HN 0.337 nan 8.150 nan 0.000 0.444 289 V N -0.024 119.767 119.914 -0.205 0.000 2.295 289 V HA -0.289 3.830 4.120 -0.000 0.000 0.246 289 V C 2.780 178.790 176.094 -0.141 0.000 1.049 289 V CA 2.443 64.661 62.300 -0.137 0.000 1.024 289 V CB -0.674 31.052 31.823 -0.162 0.000 0.648 289 V HN 0.713 nan 8.190 nan 0.000 0.447 290 Q N 0.204 119.846 119.800 -0.263 0.000 2.079 290 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 290 Q C 2.321 178.211 176.000 -0.183 0.000 0.974 290 Q CA 2.217 57.822 55.803 -0.331 0.000 0.840 290 Q CB -0.446 27.860 28.738 -0.720 0.000 0.898 290 Q HN 0.606 nan 8.270 nan 0.000 0.430 291 S N 0.116 115.752 115.700 -0.107 0.000 2.356 291 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 291 S C 1.913 176.563 174.600 0.084 0.000 1.032 291 S CA 1.110 59.373 58.200 0.105 0.000 1.005 291 S CB -0.618 62.661 63.200 0.132 0.000 0.867 291 S HN 0.606 nan 8.310 nan 0.000 0.449 292 A N 0.999 123.877 122.820 0.095 0.000 2.015 292 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 292 A C 2.269 179.949 177.584 0.160 0.000 1.163 292 A CA 1.797 53.962 52.037 0.212 0.000 0.646 292 A CB -1.050 18.077 19.000 0.211 0.000 0.806 292 A HN 0.470 nan 8.150 nan 0.000 0.448 293 T N 0.356 114.945 114.554 0.059 0.000 2.737 293 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 293 T C 1.493 176.201 174.700 0.014 0.000 1.038 293 T CA 1.457 63.576 62.100 0.032 0.000 1.144 293 T CB -0.409 68.451 68.868 -0.015 0.000 0.866 293 T HN 0.472 nan 8.240 nan 0.000 0.434 294 D N 1.233 121.637 120.400 0.007 0.000 2.133 294 D HA -0.058 4.582 4.640 -0.000 0.000 0.195 294 D C 2.020 178.270 176.300 -0.085 0.000 0.997 294 D CA 0.979 54.977 54.000 -0.004 0.000 0.840 294 D CB -0.324 40.507 40.800 0.050 0.000 0.947 294 D HN 0.328 nan 8.370 nan 0.000 0.452 295 L N -1.484 119.626 121.223 -0.189 0.000 2.249 295 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 295 L C 1.302 177.766 176.870 -0.676 0.000 1.090 295 L CA 0.736 55.255 54.840 -0.535 0.000 0.802 295 L CB 0.035 41.570 42.059 -0.874 0.000 0.947 295 L HN 0.045 nan 8.230 nan 0.000 0.453 296 Y N -0.964 119.359 120.300 0.037 0.000 2.499 296 Y HA 0.502 5.052 4.550 -0.000 0.000 0.253 296 Y C 0.953 176.865 175.900 0.019 0.000 1.105 296 Y CA -0.155 57.962 58.100 0.028 0.000 1.240 296 Y CB 0.567 39.046 38.460 0.031 0.000 1.289 296 Y HN 0.032 nan 8.280 nan 0.000 0.534 297 G N 0.524 109.391 108.800 0.112 0.000 2.712 297 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 297 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 297 G C 0.669 175.609 174.900 0.068 0.000 1.181 297 G CA -0.172 44.970 45.100 0.071 0.000 0.762 297 G HN 0.381 nan 8.290 nan 0.000 0.641 298 S N -0.851 114.871 115.700 0.036 0.000 2.402 298 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 298 S C 2.246 176.861 174.600 0.025 0.000 1.021 298 S CA 2.364 60.578 58.200 0.023 0.000 0.974 298 S CB -0.335 62.868 63.200 0.005 0.000 0.800 298 S HN 2.254 nan 8.310 nan 0.000 0.484 299 T N 0.706 115.277 114.554 0.027 0.000 3.169 299 T HA 0.243 4.593 4.350 -0.000 0.000 0.250 299 T C 0.744 175.460 174.700 0.028 0.000 1.111 299 T CA 0.081 62.194 62.100 0.022 0.000 1.010 299 T CB -0.622 68.256 68.868 0.017 0.000 0.984 299 T HN 0.524 nan 8.240 nan 0.000 0.537 300 S N 0.563 116.290 115.700 0.045 0.000 2.593 300 S HA 0.188 4.658 4.470 -0.000 0.000 0.269 300 S C 1.269 175.879 174.600 0.016 0.000 1.334 300 S CA -0.506 57.721 58.200 0.045 0.000 1.015 300 S CB 1.367 64.627 63.200 0.101 0.000 0.912 300 S HN 0.277 nan 8.310 nan 0.000 0.541 301 Q N 0.857 120.651 119.800 -0.011 0.000 2.135 301 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 301 Q C 1.619 177.591 176.000 -0.046 0.000 0.981 301 Q CA 2.205 57.989 55.803 -0.033 0.000 0.856 301 Q CB -0.512 28.194 28.738 -0.054 0.000 0.902 301 Q HN 0.885 nan 8.270 nan 0.000 0.425 302 E N -0.868 119.284 120.200 -0.081 0.000 2.051 302 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 302 E C 1.978 178.589 176.600 0.018 0.000 0.991 302 E CA 1.469 57.809 56.400 -0.100 0.000 0.799 302 E CB -0.268 29.252 29.700 -0.300 0.000 0.748 302 E HN 0.196 nan 8.360 nan 0.000 0.449 303 V N 0.990 120.937 119.914 0.056 0.000 2.343 303 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 303 V C 2.221 178.339 176.094 0.040 0.000 1.051 303 V CA 1.836 64.171 62.300 0.059 0.000 1.036 303 V CB -0.864 30.989 31.823 0.051 0.000 0.654 303 V HN 0.369 nan 8.190 nan 0.000 0.451 304 A N -0.563 122.272 122.820 0.025 0.000 1.908 304 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 304 A C 2.487 180.087 177.584 0.027 0.000 1.181 304 A CA 2.380 54.429 52.037 0.020 0.000 0.627 304 A CB -0.681 18.324 19.000 0.008 0.000 0.818 304 A HN 0.508 nan 8.150 nan 0.000 0.445 305 S N -0.659 115.052 115.700 0.018 0.000 2.383 305 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 305 S C 1.895 176.529 174.600 0.056 0.000 1.026 305 S CA 1.207 59.415 58.200 0.013 0.000 0.981 305 S CB -0.371 62.816 63.200 -0.023 0.000 0.818 305 S HN 0.343 nan 8.310 nan 0.000 0.472 306 V N 2.185 122.159 119.914 0.100 0.000 2.287 306 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 306 V C 2.261 178.515 176.094 0.267 0.000 1.053 306 V CA 1.714 64.139 62.300 0.208 0.000 1.027 306 V CB -0.561 31.383 31.823 0.200 0.000 0.646 306 V HN 0.444 nan 8.190 nan 0.000 0.447 307 K N -0.636 119.854 120.400 0.150 0.000 2.057 307 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 307 K C 2.324 179.004 176.600 0.134 0.000 1.049 307 K CA 1.357 57.720 56.287 0.127 0.000 0.931 307 K CB -0.253 32.280 32.500 0.055 0.000 0.714 307 K HN 0.395 nan 8.250 nan 0.000 0.440 308 Q N 0.144 119.998 119.800 0.091 0.000 2.119 308 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 308 Q C 2.210 178.253 176.000 0.072 0.000 0.972 308 Q CA 1.460 57.305 55.803 0.071 0.000 0.847 308 Q CB -0.197 28.565 28.738 0.040 0.000 0.903 308 Q HN 0.337 nan 8.270 nan 0.000 0.433 309 A N 0.010 122.861 122.820 0.052 0.000 1.877 309 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 309 A C 1.893 179.423 177.584 -0.088 0.000 1.186 309 A CA 1.152 53.161 52.037 -0.046 0.000 0.620 309 A CB -0.825 18.101 19.000 -0.123 0.000 0.822 309 A HN 0.281 nan 8.150 nan 0.000 0.443 310 F N 0.489 120.452 119.950 0.022 0.000 2.186 310 F HA -0.127 4.399 4.527 -0.000 0.000 0.299 310 F C 2.087 177.888 175.800 0.001 0.000 1.090 310 F CA 1.472 59.471 58.000 -0.001 0.000 1.307 310 F CB -0.269 38.715 39.000 -0.026 0.000 1.019 310 F HN 0.185 nan 8.300 nan 0.000 0.489 311 D N 0.251 120.754 120.400 0.172 0.000 2.123 311 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 311 D C 2.354 178.733 176.300 0.131 0.000 0.992 311 D CA 1.506 55.578 54.000 0.120 0.000 0.833 311 D CB -0.625 40.235 40.800 0.100 0.000 0.954 311 D HN 0.233 nan 8.370 nan 0.000 0.455 312 A N 0.475 123.384 122.820 0.149 0.000 1.972 312 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 312 A C 2.164 179.962 177.584 0.356 0.000 1.169 312 A CA 1.754 53.941 52.037 0.251 0.000 0.635 312 A CB -0.461 18.693 19.000 0.256 0.000 0.810 312 A HN 0.261 nan 8.150 nan 0.000 0.446 313 V N -3.847 116.171 119.914 0.173 0.000 3.514 313 V HA 0.543 4.663 4.120 -0.000 0.000 0.301 313 V C 1.158 177.020 176.094 -0.388 0.000 1.346 313 V CA 0.485 62.814 62.300 0.049 0.000 1.156 313 V CB -0.935 30.909 31.823 0.035 0.000 1.029 313 V HN 1.476 nan 8.190 nan 0.000 0.428 314 G N 0.203 108.823 108.800 -0.299 0.000 2.176 314 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.252 314 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.252 314 G C -0.029 174.777 174.900 -0.158 0.000 1.024 314 G CA 0.214 45.130 45.100 -0.306 0.000 0.755 314 G HN 0.932 nan 8.290 nan 0.000 0.507 315 V N 0.233 120.106 119.914 -0.069 0.000 2.328 315 V HA 0.590 4.710 4.120 -0.000 0.000 0.278 315 V C 0.441 176.517 176.094 -0.029 0.000 1.021 315 V CA -0.529 61.717 62.300 -0.090 0.000 0.838 315 V CB 1.504 33.403 31.823 0.125 0.000 0.999 315 V HN 0.305 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.334 120.400 -0.110 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 316 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543