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 2f53_1_E DATA FIRST_RESID -1 DATA SEQUENCE NAGVTQTPKF QVLKTGQSMT LQcAQDMNHE YMSWYRQDPG MGLRLIHYSV DATA SEQUENCE SVGMTDQGEV PNGYNVSRST TEDFPLRLLS AAPSQTSVYF cASSYVGNTG DATA SEQUENCE ELFFGEGSRL TVLEDLKNVF PPEVAVFEPS EAEISHTQKA TLVcLATGFY DATA SEQUENCE PDHVELSWWV NGKEVHSGVC TDPQPLKEQP ALNDSRYALS SRLRVSATFW DATA SEQUENCE QDPRNHFRcQ VQFYGLSEND EWTQDRAKPV TQIVSAEAWG RAD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.493 175.510 -0.028 0.000 1.280 -1 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 -1 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 0 A N 1.116 123.913 122.820 -0.038 0.000 2.119 0 A HA 0.467 4.840 4.320 0.088 0.000 0.216 0 A C 1.343 178.918 177.584 -0.015 0.000 1.152 0 A CA 2.177 54.203 52.037 -0.018 0.000 0.708 0 A CB -0.955 18.033 19.000 -0.021 0.000 0.805 0 A HN 0.969 nan 8.150 nan 0.000 0.460 1 G N -1.711 107.055 108.800 -0.056 0.000 2.525 1 G HA2 -0.156 3.857 3.960 0.088 0.000 0.248 1 G HA3 -0.156 3.857 3.960 0.088 0.000 0.248 1 G C -0.147 174.718 174.900 -0.059 0.000 1.238 1 G CA -0.205 44.863 45.100 -0.053 0.000 0.926 1 G HN 0.911 nan 8.290 nan 0.000 0.574 2 V N 1.308 121.231 119.914 0.014 0.000 2.407 2 V HA 0.606 4.779 4.120 0.088 0.000 0.278 2 V C 0.442 176.554 176.094 0.030 0.000 1.037 2 V CA 0.376 62.683 62.300 0.011 0.000 0.900 2 V CB 1.307 33.158 31.823 0.047 0.000 0.983 2 V HN 0.901 nan 8.190 nan 0.000 0.459 3 T N 5.954 120.517 114.554 0.016 0.000 2.791 3 T HA 0.458 4.861 4.350 0.088 0.000 0.288 3 T C -0.446 174.282 174.700 0.045 0.000 0.999 3 T CA -0.484 61.635 62.100 0.031 0.000 0.952 3 T CB 0.931 69.812 68.868 0.021 0.000 0.938 3 T HN 0.685 nan 8.240 nan 0.000 0.444 4 Q N 1.896 121.730 119.800 0.058 0.000 2.309 4 Q HA 0.735 5.128 4.340 0.088 0.000 0.264 4 Q C -0.384 175.654 176.000 0.062 0.000 1.008 4 Q CA -0.996 54.864 55.803 0.096 0.000 0.853 4 Q CB 2.156 30.964 28.738 0.117 0.000 1.314 4 Q HN 0.790 nan 8.270 nan 0.000 0.448 5 T N -1.348 113.249 114.554 0.072 0.000 2.932 5 T HA 0.570 4.973 4.350 0.088 0.000 0.318 5 T C -2.914 171.783 174.700 -0.006 0.000 1.265 5 T CA -1.740 60.369 62.100 0.015 0.000 1.036 5 T CB 1.871 70.748 68.868 0.016 0.000 1.209 5 T HN 0.270 nan 8.240 nan 0.000 0.484 6 P HA 0.445 nan 4.420 nan 0.000 0.278 6 P C 0.147 177.358 177.300 -0.149 0.000 1.266 6 P CA -0.718 62.340 63.100 -0.071 0.000 0.807 6 P CB 1.456 33.119 31.700 -0.061 0.000 1.094 7 K N -0.326 119.948 120.400 -0.210 0.000 2.186 7 K HA 0.122 4.496 4.320 0.088 0.000 0.202 7 K C 0.150 176.243 176.600 -0.845 0.000 1.052 7 K CA 1.155 57.176 56.287 -0.444 0.000 0.965 7 K CB -0.109 32.167 32.500 -0.372 0.000 0.746 7 K HN 0.379 nan 8.250 nan 0.000 0.457 8 F N 0.064 119.753 119.950 -0.435 0.000 2.576 8 F HA 0.368 4.943 4.527 0.079 0.000 0.313 8 F C -0.615 175.009 175.800 -0.293 0.000 1.078 8 F CA -1.047 56.634 58.000 -0.531 0.000 0.921 8 F CB 2.277 40.798 39.000 -0.798 0.000 1.232 8 F HN -0.260 nan 8.300 nan 0.000 0.459 9 Q N 1.592 121.365 119.800 -0.044 0.000 2.378 9 Q HA 0.633 5.026 4.340 0.088 0.000 0.262 9 Q C -2.333 173.741 176.000 0.123 0.000 0.978 9 Q CA -0.441 55.380 55.803 0.030 0.000 0.918 9 Q CB 2.201 30.921 28.738 -0.030 0.000 1.415 9 Q HN 0.466 nan 8.270 nan 0.000 0.409 10 V N 4.821 124.809 119.914 0.123 0.000 2.513 10 V HA 0.706 4.879 4.120 0.088 0.000 0.299 10 V C -0.481 175.669 176.094 0.095 0.000 1.035 10 V CA -0.566 61.819 62.300 0.141 0.000 0.889 10 V CB 1.582 33.489 31.823 0.139 0.000 0.988 10 V HN 0.787 nan 8.190 nan 0.000 0.440 11 L N 3.353 124.634 121.223 0.096 0.000 2.409 11 L HA 0.601 4.994 4.340 0.088 0.000 0.262 11 L C -0.487 176.431 176.870 0.079 0.000 0.992 11 L CA -0.742 54.139 54.840 0.068 0.000 0.817 11 L CB 2.566 44.647 42.059 0.037 0.000 1.350 11 L HN 0.543 nan 8.230 nan 0.000 0.411 12 K N 0.868 121.307 120.400 0.066 0.000 2.118 12 K HA 0.378 4.751 4.320 0.088 0.000 0.267 12 K C -0.160 176.465 176.600 0.043 0.000 0.991 12 K CA -0.505 55.821 56.287 0.065 0.000 0.916 12 K CB 1.393 33.930 32.500 0.062 0.000 1.041 12 K HN 0.691 nan 8.250 nan 0.000 0.455 13 T N 0.542 115.121 114.554 0.041 0.000 2.866 13 T HA 0.190 4.593 4.350 0.088 0.000 0.293 13 T C 1.035 175.741 174.700 0.010 0.000 1.005 13 T CA 0.416 62.530 62.100 0.024 0.000 1.162 13 T CB 0.335 69.218 68.868 0.024 0.000 0.968 13 T HN 0.903 nan 8.240 nan 0.000 0.530 14 G N 1.857 110.655 108.800 -0.004 0.000 2.179 14 G HA2 -0.233 3.780 3.960 0.088 0.000 0.220 14 G HA3 -0.233 3.780 3.960 0.088 0.000 0.220 14 G C -0.103 174.787 174.900 -0.016 0.000 0.990 14 G CA 0.170 45.263 45.100 -0.012 0.000 0.646 14 G HN 1.092 nan 8.290 nan 0.000 0.517 15 Q N 1.201 120.994 119.800 -0.012 0.000 2.260 15 Q HA 0.617 5.010 4.340 0.088 0.000 0.242 15 Q C 0.804 176.782 176.000 -0.036 0.000 0.932 15 Q CA 0.168 55.962 55.803 -0.016 0.000 0.891 15 Q CB 0.818 29.555 28.738 -0.002 0.000 1.222 15 Q HN 0.646 nan 8.270 nan 0.000 0.453 16 S N 2.665 118.340 115.700 -0.040 0.000 2.616 16 S HA 0.706 5.229 4.470 0.088 0.000 0.277 16 S C -0.481 174.078 174.600 -0.067 0.000 1.234 16 S CA -0.835 57.329 58.200 -0.059 0.000 1.028 16 S CB 1.469 64.636 63.200 -0.055 0.000 0.988 16 S HN 0.672 nan 8.310 nan 0.000 0.522 17 M N 1.541 121.084 119.600 -0.095 0.000 2.365 17 M HA 0.476 5.009 4.480 0.088 0.000 0.288 17 M C -1.817 174.390 176.300 -0.155 0.000 1.152 17 M CA 0.025 55.256 55.300 -0.115 0.000 0.948 17 M CB 2.079 34.603 32.600 -0.127 0.000 1.729 17 M HN 0.714 nan 8.290 nan 0.000 0.487 18 T N 5.398 119.861 114.554 -0.152 0.000 2.809 18 T HA 0.678 5.082 4.350 0.088 0.000 0.284 18 T C -0.910 173.670 174.700 -0.200 0.000 0.992 18 T CA -0.481 61.509 62.100 -0.183 0.000 0.957 18 T CB 0.711 69.502 68.868 -0.127 0.000 0.942 18 T HN 0.647 nan 8.240 nan 0.000 0.439 19 L N 3.781 124.817 121.223 -0.312 0.000 2.275 19 L HA 0.435 4.828 4.340 0.088 0.000 0.288 19 L C 0.355 177.176 176.870 -0.082 0.000 1.046 19 L CA -0.983 53.694 54.840 -0.271 0.000 0.805 19 L CB 0.984 42.696 42.059 -0.578 0.000 1.193 19 L HN 0.368 nan 8.230 nan 0.000 0.426 20 Q N 2.173 122.017 119.800 0.073 0.000 2.235 20 Q HA 0.356 4.749 4.340 0.088 0.000 0.250 20 Q C -0.742 175.440 176.000 0.304 0.000 0.909 20 Q CA -0.278 55.618 55.803 0.155 0.000 0.910 20 Q CB 2.536 31.320 28.738 0.077 0.000 1.223 20 Q HN 0.666 nan 8.270 nan 0.000 0.432 21 c N 1.527 120.305 118.600 0.297 0.000 2.522 21 c HA 0.825 5.448 4.570 0.088 0.000 0.344 21 c C -0.940 173.216 174.090 0.111 0.000 1.104 21 c CA -0.234 56.209 56.329 0.190 0.000 1.317 21 c CB 0.101 42.663 42.510 0.086 0.000 1.896 21 c HN 0.848 nan 8.230 nan 0.000 0.443 22 A N 5.130 127.981 122.820 0.052 0.000 2.374 22 A HA 0.945 5.318 4.320 0.088 0.000 0.317 22 A C -1.097 176.472 177.584 -0.025 0.000 1.094 22 A CA -0.413 51.636 52.037 0.020 0.000 0.765 22 A CB 1.562 20.573 19.000 0.018 0.000 1.268 22 A HN 1.064 nan 8.150 nan 0.000 0.438 23 Q N 0.219 119.984 119.800 -0.059 0.000 2.315 23 Q HA 0.531 4.924 4.340 0.088 0.000 0.273 23 Q C -1.362 174.541 176.000 -0.162 0.000 1.053 23 Q CA -0.559 55.164 55.803 -0.133 0.000 0.817 23 Q CB 1.636 30.272 28.738 -0.170 0.000 1.326 23 Q HN 0.503 nan 8.270 nan 0.000 0.423 24 D N 2.312 122.596 120.400 -0.193 0.000 2.525 24 D HA 0.174 4.867 4.640 0.088 0.000 0.229 24 D C 0.100 176.261 176.300 -0.231 0.000 1.202 24 D CA -0.147 53.754 54.000 -0.165 0.000 0.828 24 D CB 0.073 40.807 40.800 -0.109 0.000 1.008 24 D HN 0.682 nan 8.370 nan 0.000 0.493 25 M N -0.456 118.899 119.600 -0.408 0.000 2.356 25 M HA 0.198 4.731 4.480 0.088 0.000 0.262 25 M C -0.314 175.770 176.300 -0.359 0.000 1.097 25 M CA -0.206 54.782 55.300 -0.521 0.000 0.991 25 M CB -0.367 31.555 32.600 -1.129 0.000 1.450 25 M HN -0.133 nan 8.290 nan 0.000 0.495 26 N N 0.545 119.117 118.700 -0.212 0.000 2.725 26 N HA -0.188 4.605 4.740 0.088 0.000 0.249 26 N C -0.618 174.920 175.510 0.047 0.000 1.103 26 N CA 0.264 53.301 53.050 -0.023 0.000 0.707 26 N CB -1.417 37.125 38.487 0.091 0.000 1.043 26 N HN 0.594 nan 8.380 nan 0.000 0.553 27 H N -0.159 118.784 119.070 -0.212 0.000 2.732 27 H HA 0.052 4.661 4.556 0.088 0.000 0.351 27 H C 1.042 176.317 175.328 -0.087 0.000 1.090 27 H CA -0.364 55.508 56.048 -0.292 0.000 1.431 27 H CB 0.962 30.494 29.762 -0.384 0.000 1.447 27 H HN 0.241 nan 8.280 nan 0.000 0.582 28 E N 1.527 121.809 120.200 0.137 0.000 2.140 28 E HA -0.061 4.342 4.350 0.088 0.000 0.191 28 E C -0.473 176.156 176.600 0.050 0.000 0.973 28 E CA 0.394 56.849 56.400 0.091 0.000 0.829 28 E CB 0.247 30.019 29.700 0.121 0.000 0.781 28 E HN 0.479 nan 8.360 nan 0.000 0.466 29 Y N 1.238 121.489 120.300 -0.083 0.000 2.327 29 Y HA 0.406 5.010 4.550 0.090 0.000 0.336 29 Y C -0.602 175.177 175.900 -0.202 0.000 1.035 29 Y CA -0.376 57.645 58.100 -0.132 0.000 1.165 29 Y CB 0.349 38.737 38.460 -0.119 0.000 1.181 29 Y HN -0.187 nan 8.280 nan 0.000 0.494 30 M N 5.648 124.767 119.600 -0.802 0.000 2.446 30 M HA 0.508 5.041 4.480 0.088 0.000 0.294 30 M C -1.028 174.667 176.300 -1.009 0.000 1.158 30 M CA -0.702 54.125 55.300 -0.787 0.000 0.899 30 M CB 2.526 34.732 32.600 -0.656 0.000 1.687 30 M HN 0.703 nan 8.290 nan 0.000 0.455 31 S N 0.448 115.810 115.700 -0.563 0.000 2.579 31 S HA 0.767 5.290 4.470 0.088 0.000 0.272 31 S C -2.123 172.386 174.600 -0.153 0.000 1.141 31 S CA -0.882 57.174 58.200 -0.240 0.000 0.843 31 S CB 1.511 64.504 63.200 -0.345 0.000 1.122 31 S HN 0.739 nan 8.310 nan 0.000 0.468 32 W N 0.531 121.901 121.300 0.116 0.000 2.656 32 W HA 0.708 5.433 4.660 0.108 0.000 0.327 32 W C -1.360 175.121 176.519 -0.063 0.000 1.041 32 W CA -0.408 56.996 57.345 0.098 0.000 1.229 32 W CB 1.523 31.020 29.460 0.061 0.000 1.397 32 W HN 0.686 nan 8.180 nan 0.000 0.479 33 Y N 1.787 122.362 120.300 0.459 0.000 2.570 33 Y HA 0.617 5.218 4.550 0.084 0.000 0.345 33 Y C 0.085 176.141 175.900 0.259 0.000 1.014 33 Y CA -1.516 56.776 58.100 0.321 0.000 1.063 33 Y CB 2.080 40.748 38.460 0.346 0.000 1.272 33 Y HN 0.331 nan 8.280 nan 0.000 0.477 34 R N 1.279 121.916 120.500 0.228 0.000 2.686 34 R HA 0.637 5.030 4.340 0.088 0.000 0.286 34 R C -1.617 174.687 176.300 0.006 0.000 0.969 34 R CA -1.079 54.919 56.100 -0.170 0.000 0.898 34 R CB 2.272 32.316 30.300 -0.427 0.000 1.183 34 R HN 0.695 nan 8.270 nan 0.000 0.456 35 Q N 2.448 122.226 119.800 -0.037 0.000 2.294 35 Q HA 0.213 4.606 4.340 0.088 0.000 0.264 35 Q C -1.400 174.599 176.000 -0.002 0.000 0.992 35 Q CA -0.753 55.078 55.803 0.047 0.000 0.747 35 Q CB 1.898 30.737 28.738 0.168 0.000 1.262 35 Q HN 0.634 nan 8.270 nan 0.000 0.452 36 D N 4.795 125.198 120.400 0.005 0.000 2.341 36 D HA 0.241 4.934 4.640 0.088 0.000 0.245 36 D C -2.361 173.960 176.300 0.034 0.000 1.106 36 D CA -1.496 52.514 54.000 0.016 0.000 0.905 36 D CB 1.001 41.819 40.800 0.030 0.000 1.202 36 D HN 0.327 nan 8.370 nan 0.000 0.426 37 P HA 0.082 nan 4.420 nan 0.000 0.260 37 P C 0.841 178.166 177.300 0.042 0.000 1.185 37 P CA 0.690 63.820 63.100 0.049 0.000 0.763 37 P CB 0.377 32.114 31.700 0.061 0.000 0.776 38 G N 2.071 110.890 108.800 0.032 0.000 2.179 38 G HA2 -0.236 3.777 3.960 0.088 0.000 0.260 38 G HA3 -0.236 3.777 3.960 0.088 0.000 0.260 38 G C 0.200 175.110 174.900 0.016 0.000 0.977 38 G CA -0.134 44.980 45.100 0.023 0.000 0.641 38 G HN 0.395 nan 8.290 nan 0.000 0.533 39 M N 0.338 119.950 119.600 0.019 0.000 2.753 39 M HA 0.638 5.171 4.480 0.088 0.000 0.299 39 M C 1.175 177.479 176.300 0.006 0.000 1.219 39 M CA -0.267 55.043 55.300 0.016 0.000 0.900 39 M CB 0.584 33.200 32.600 0.026 0.000 1.628 39 M HN 0.265 nan 8.290 nan 0.000 0.502 40 G N 0.403 109.208 108.800 0.008 0.000 2.562 40 G HA2 0.543 4.556 3.960 0.088 0.000 0.275 40 G HA3 0.543 4.556 3.960 0.088 0.000 0.275 40 G C -0.608 174.303 174.900 0.018 0.000 1.196 40 G CA -0.751 44.347 45.100 -0.003 0.000 0.908 40 G HN 0.595 nan 8.290 nan 0.000 0.524 41 L N 0.869 122.088 121.223 -0.008 0.000 2.361 41 L HA 0.286 4.679 4.340 0.088 0.000 0.278 41 L C 0.666 177.667 176.870 0.217 0.000 1.113 41 L CA 0.100 54.965 54.840 0.041 0.000 0.849 41 L CB 0.446 42.371 42.059 -0.223 0.000 1.155 41 L HN 0.354 nan 8.230 nan 0.000 0.452 42 R N 3.853 124.539 120.500 0.310 0.000 2.393 42 R HA 0.388 4.781 4.340 0.088 0.000 0.315 42 R C -0.925 175.538 176.300 0.272 0.000 0.952 42 R CA -1.158 55.100 56.100 0.265 0.000 0.842 42 R CB 2.108 32.490 30.300 0.136 0.000 1.163 42 R HN 0.350 nan 8.270 nan 0.000 0.450 43 L N 4.188 125.494 121.223 0.139 0.000 2.455 43 L HA 0.128 4.521 4.340 0.088 0.000 0.272 43 L C 0.697 177.527 176.870 -0.066 0.000 1.174 43 L CA 0.675 55.414 54.840 -0.169 0.000 0.869 43 L CB 0.423 42.370 42.059 -0.187 0.000 1.130 43 L HN 0.702 nan 8.230 nan 0.000 0.474 44 I N 3.387 123.908 120.570 -0.082 0.000 2.726 44 I HA 0.110 4.333 4.170 0.088 0.000 0.243 44 I C 0.396 176.389 176.117 -0.206 0.000 1.082 44 I CA 0.025 61.240 61.300 -0.141 0.000 1.447 44 I CB -0.032 37.856 38.000 -0.187 0.000 1.250 44 I HN 0.540 nan 8.210 nan 0.000 0.453 45 H N -1.247 117.911 119.070 0.146 0.000 3.008 45 H HA 0.449 5.055 4.556 0.084 0.000 0.354 45 H C -1.658 173.894 175.328 0.373 0.000 1.252 45 H CA -0.521 55.662 56.048 0.224 0.000 1.117 45 H CB 2.445 32.315 29.762 0.180 0.000 1.857 45 H HN 0.068 nan 8.280 nan 0.000 0.547 46 Y N -1.294 119.194 120.300 0.313 0.000 2.670 46 Y HA 0.628 5.230 4.550 0.086 0.000 0.334 46 Y C -1.167 174.630 175.900 -0.171 0.000 1.185 46 Y CA -0.874 57.189 58.100 -0.061 0.000 1.053 46 Y CB 1.803 40.138 38.460 -0.208 0.000 1.298 46 Y HN 0.533 nan 8.280 nan 0.000 0.459 47 S N 0.058 115.452 115.700 -0.510 0.000 2.541 47 S HA 0.572 5.095 4.470 0.088 0.000 0.271 47 S C -0.740 173.723 174.600 -0.228 0.000 1.133 47 S CA -0.068 57.866 58.200 -0.442 0.000 0.876 47 S CB 1.535 64.342 63.200 -0.655 0.000 1.105 47 S HN 1.688 nan 8.310 nan 0.000 0.470 48 V N 0.630 120.511 119.914 -0.054 0.000 3.346 48 V HA 0.691 4.865 4.120 0.088 0.000 0.309 48 V C 0.100 176.205 176.094 0.018 0.000 1.457 48 V CA 0.527 62.865 62.300 0.064 0.000 1.069 48 V CB -0.085 31.840 31.823 0.170 0.000 0.944 48 V HN 0.778 nan 8.190 nan 0.000 0.449 49 S N -0.839 114.842 115.700 -0.031 0.000 2.597 49 S HA 0.530 5.053 4.470 0.088 0.000 0.274 49 S C -0.854 173.734 174.600 -0.019 0.000 1.132 49 S CA -0.157 58.036 58.200 -0.012 0.000 0.835 49 S CB 1.726 64.931 63.200 0.009 0.000 1.092 49 S HN 0.389 nan 8.310 nan 0.000 0.457 50 V N 3.305 123.217 119.914 -0.003 0.000 2.694 50 V HA 0.425 4.598 4.120 0.088 0.000 0.306 50 V C 1.867 177.965 176.094 0.007 0.000 1.054 50 V CA 1.887 64.191 62.300 0.007 0.000 1.161 50 V CB 0.229 32.059 31.823 0.012 0.000 0.916 50 V HN 1.886 nan 8.190 nan 0.000 0.490 51 G N 4.113 112.921 108.800 0.013 0.000 2.179 51 G HA2 -0.230 3.783 3.960 0.088 0.000 0.260 51 G HA3 -0.230 3.783 3.960 0.088 0.000 0.260 51 G C 0.034 174.934 174.900 0.000 0.000 0.977 51 G CA 0.348 45.453 45.100 0.008 0.000 0.641 51 G HN 0.623 nan 8.290 nan 0.000 0.533 52 M N 1.949 121.544 119.600 -0.007 0.000 2.253 52 M HA 0.653 5.186 4.480 0.088 0.000 0.314 52 M C -0.177 176.091 176.300 -0.053 0.000 1.019 52 M CA 0.251 55.533 55.300 -0.030 0.000 0.932 52 M CB 1.437 34.017 32.600 -0.032 0.000 1.606 52 M HN 0.699 nan 8.290 nan 0.000 0.430 53 T N 0.849 115.362 114.554 -0.069 0.000 2.916 53 T HA 0.744 5.147 4.350 0.088 0.000 0.305 53 T C -1.324 173.271 174.700 -0.175 0.000 1.119 53 T CA -0.712 61.336 62.100 -0.086 0.000 1.008 53 T CB 2.520 71.403 68.868 0.025 0.000 1.129 53 T HN 0.608 nan 8.240 nan 0.000 0.480 54 D N 0.635 120.826 120.400 -0.348 0.000 2.596 54 D HA 0.283 4.977 4.640 0.088 0.000 0.234 54 D C -0.823 175.409 176.300 -0.113 0.000 1.181 54 D CA -0.450 53.361 54.000 -0.315 0.000 0.856 54 D CB 2.570 43.050 40.800 -0.532 0.000 1.498 54 D HN 0.844 nan 8.370 nan 0.000 0.446 55 Q N 0.515 120.366 119.800 0.084 0.000 2.354 55 Q HA 0.604 4.997 4.340 0.088 0.000 0.244 55 Q C 0.225 176.336 176.000 0.186 0.000 0.969 55 Q CA -0.680 55.200 55.803 0.129 0.000 0.885 55 Q CB 1.419 30.205 28.738 0.080 0.000 1.241 55 Q HN 0.362 nan 8.270 nan 0.000 0.461 56 G N 0.509 109.355 108.800 0.076 0.000 3.075 56 G HA2 0.016 4.029 3.960 0.088 0.000 0.156 56 G HA3 0.016 4.029 3.960 0.088 0.000 0.156 56 G C 0.175 175.103 174.900 0.046 0.000 1.403 56 G CA -0.015 45.152 45.100 0.112 0.000 1.033 56 G HN 0.871 nan 8.290 nan 0.000 0.589 57 E N -1.270 118.949 120.200 0.031 0.000 2.190 57 E HA 0.009 4.412 4.350 0.088 0.000 0.191 57 E C 0.788 177.406 176.600 0.029 0.000 0.978 57 E CA 0.707 57.130 56.400 0.038 0.000 0.839 57 E CB 0.238 29.970 29.700 0.054 0.000 0.787 57 E HN 0.285 nan 8.360 nan 0.000 0.473 58 V N -1.008 118.913 119.914 0.012 0.000 2.405 58 V HA 0.378 4.551 4.120 0.088 0.000 0.253 58 V C -2.203 173.911 176.094 0.033 0.000 0.963 58 V CA -1.225 61.103 62.300 0.047 0.000 1.003 58 V CB 0.951 32.831 31.823 0.094 0.000 1.251 58 V HN -0.005 nan 8.190 nan 0.000 0.520 59 P HA -0.019 nan 4.420 nan 0.000 0.227 59 P C 0.417 177.804 177.300 0.146 0.000 1.161 59 P CA 0.445 63.439 63.100 -0.177 0.000 0.788 59 P CB 0.059 31.610 31.700 -0.249 0.000 0.822 60 N N 0.711 119.487 118.700 0.128 0.000 2.411 60 N HA 0.191 4.984 4.740 0.088 0.000 0.261 60 N C 1.192 176.696 175.510 -0.010 0.000 1.248 60 N CA 0.716 53.816 53.050 0.082 0.000 0.885 60 N CB -0.133 38.382 38.487 0.047 0.000 1.062 60 N HN 0.114 nan 8.380 nan 0.000 0.471 61 G N 1.388 110.130 108.800 -0.097 0.000 2.195 61 G HA2 -0.269 3.744 3.960 0.088 0.000 0.246 61 G HA3 -0.269 3.744 3.960 0.088 0.000 0.246 61 G C -0.657 173.975 174.900 -0.447 0.000 0.984 61 G CA -0.142 44.765 45.100 -0.322 0.000 0.633 61 G HN 0.579 nan 8.290 nan 0.000 0.525 62 Y N 0.548 120.886 120.300 0.064 0.000 2.524 62 Y HA 0.685 5.283 4.550 0.080 0.000 0.344 62 Y C 0.361 176.303 175.900 0.071 0.000 1.012 62 Y CA -1.149 56.981 58.100 0.049 0.000 1.068 62 Y CB 1.592 40.115 38.460 0.105 0.000 1.249 62 Y HN 0.085 nan 8.280 nan 0.000 0.468 63 N N 0.877 119.604 118.700 0.044 0.000 2.225 63 N HA 0.691 5.484 4.740 0.088 0.000 0.298 63 N C -1.656 173.659 175.510 -0.326 0.000 1.076 63 N CA -0.671 52.274 53.050 -0.175 0.000 0.792 63 N CB 3.086 41.497 38.487 -0.127 0.000 1.498 63 N HN 0.429 nan 8.380 nan 0.000 0.474 64 V N -1.289 118.339 119.914 -0.476 0.000 3.126 64 V HA 0.904 5.078 4.120 0.088 0.000 0.314 64 V C -0.255 175.673 176.094 -0.277 0.000 1.138 64 V CA -0.766 61.242 62.300 -0.487 0.000 1.034 64 V CB 1.583 32.995 31.823 -0.684 0.000 1.075 64 V HN 0.828 nan 8.190 nan 0.000 0.442 65 S N 0.839 116.419 115.700 -0.200 0.000 2.547 65 S HA 0.824 5.347 4.470 0.088 0.000 0.270 65 S C -0.919 173.762 174.600 0.136 0.000 1.150 65 S CA -0.883 57.302 58.200 -0.024 0.000 0.850 65 S CB 2.239 65.410 63.200 -0.049 0.000 1.118 65 S HN 1.240 nan 8.310 nan 0.000 0.461 66 R N 1.254 121.844 120.500 0.149 0.000 2.718 66 R HA 0.441 4.834 4.340 0.088 0.000 0.266 66 R C 0.512 176.858 176.300 0.077 0.000 1.776 66 R CA 0.321 56.525 56.100 0.174 0.000 1.567 66 R CB 0.182 30.581 30.300 0.165 0.000 1.336 66 R HN 0.834 nan 8.270 nan 0.000 0.619 67 S N -0.946 114.789 115.700 0.058 0.000 2.558 67 S HA 0.056 4.579 4.470 0.088 0.000 0.217 67 S C 0.702 175.319 174.600 0.029 0.000 0.975 67 S CA 0.494 58.714 58.200 0.032 0.000 0.912 67 S CB 0.110 63.322 63.200 0.020 0.000 0.776 67 S HN 0.534 nan 8.310 nan 0.000 0.526 68 T N -2.984 111.593 114.554 0.039 0.000 2.896 68 T HA 0.470 4.873 4.350 0.088 0.000 0.297 68 T C 0.682 175.398 174.700 0.027 0.000 1.108 68 T CA -0.368 61.749 62.100 0.028 0.000 1.004 68 T CB 1.324 70.208 68.868 0.026 0.000 1.159 68 T HN -0.118 nan 8.240 nan 0.000 0.499 69 T N 1.375 115.937 114.554 0.013 0.000 2.746 69 T HA -0.074 4.329 4.350 0.088 0.000 0.267 69 T C 1.460 176.157 174.700 -0.006 0.000 1.039 69 T CA 1.999 64.100 62.100 0.003 0.000 1.142 69 T CB -0.304 68.565 68.868 0.002 0.000 0.866 69 T HN 0.776 nan 8.240 nan 0.000 0.444 70 E N 0.871 121.070 120.200 -0.003 0.000 2.216 70 E HA 0.052 4.455 4.350 0.088 0.000 0.192 70 E C 0.275 176.887 176.600 0.019 0.000 0.988 70 E CA 0.634 57.027 56.400 -0.012 0.000 0.834 70 E CB 0.143 29.834 29.700 -0.015 0.000 0.772 70 E HN 0.484 nan 8.360 nan 0.000 0.479 71 D N -0.539 119.895 120.400 0.057 0.000 2.248 71 D HA 0.260 4.953 4.640 0.088 0.000 0.246 71 D C -1.051 175.385 176.300 0.227 0.000 1.027 71 D CA -0.535 53.532 54.000 0.112 0.000 0.853 71 D CB 1.690 42.541 40.800 0.084 0.000 1.243 71 D HN -0.085 nan 8.370 nan 0.000 0.462 72 F N 3.048 123.040 119.950 0.071 0.000 2.872 72 F HA 0.246 4.830 4.527 0.095 0.000 0.365 72 F C -2.646 173.354 175.800 0.333 0.000 1.296 72 F CA -2.185 55.895 58.000 0.133 0.000 1.199 72 F CB 1.395 40.434 39.000 0.065 0.000 1.687 72 F HN -0.041 nan 8.300 nan 0.000 0.604 73 P HA 0.195 nan 4.420 nan 0.000 0.276 73 P C -0.958 176.127 177.300 -0.358 0.000 1.230 73 P CA -0.283 62.780 63.100 -0.062 0.000 0.776 73 P CB 2.006 33.666 31.700 -0.067 0.000 0.888 74 L N 4.020 124.899 121.223 -0.573 0.000 2.272 74 L HA 0.537 4.930 4.340 0.088 0.000 0.289 74 L C 0.017 176.592 176.870 -0.491 0.000 1.032 74 L CA -0.612 53.740 54.840 -0.813 0.000 0.810 74 L CB 0.794 41.878 42.059 -1.626 0.000 1.205 74 L HN 0.233 nan 8.230 nan 0.000 0.422 75 R N 4.162 124.472 120.500 -0.317 0.000 2.393 75 R HA 0.701 5.094 4.340 0.088 0.000 0.310 75 R C -1.739 174.478 176.300 -0.139 0.000 0.968 75 R CA -0.426 55.548 56.100 -0.209 0.000 0.867 75 R CB 0.930 31.130 30.300 -0.167 0.000 1.124 75 R HN 0.574 nan 8.270 nan 0.000 0.450 76 L N 6.216 127.350 121.223 -0.148 0.000 2.294 76 L HA 0.290 4.683 4.340 0.088 0.000 0.283 76 L C 0.670 177.464 176.870 -0.128 0.000 1.015 76 L CA -0.228 54.523 54.840 -0.149 0.000 0.831 76 L CB 1.559 43.520 42.059 -0.163 0.000 1.217 76 L HN 0.595 nan 8.230 nan 0.000 0.420 77 L N 0.534 121.685 121.223 -0.120 0.000 2.044 77 L HA 0.086 4.479 4.340 0.088 0.000 0.205 77 L C 0.510 177.332 176.870 -0.080 0.000 1.075 77 L CA 1.119 55.905 54.840 -0.090 0.000 0.747 77 L CB -0.580 41.432 42.059 -0.078 0.000 0.903 77 L HN 0.578 nan 8.230 nan 0.000 0.435 78 S N -0.332 115.314 115.700 -0.090 0.000 2.620 78 S HA 0.584 5.107 4.470 0.088 0.000 0.244 78 S C -0.009 174.543 174.600 -0.079 0.000 1.192 78 S CA -0.797 57.361 58.200 -0.069 0.000 1.148 78 S CB 1.572 64.740 63.200 -0.053 0.000 1.106 78 S HN 0.290 nan 8.310 nan 0.000 0.474 79 A N 2.494 125.274 122.820 -0.067 0.000 2.565 79 A HA 0.592 4.965 4.320 0.088 0.000 0.237 79 A C 0.540 178.107 177.584 -0.029 0.000 1.053 79 A CA 0.206 52.210 52.037 -0.055 0.000 0.755 79 A CB 0.017 19.000 19.000 -0.028 0.000 0.980 79 A HN 1.017 nan 8.150 nan 0.000 0.506 80 A N 3.661 126.467 122.820 -0.023 0.000 2.380 80 A HA 0.777 5.150 4.320 0.088 0.000 0.315 80 A C -1.924 175.683 177.584 0.038 0.000 1.101 80 A CA -1.785 50.253 52.037 0.002 0.000 0.771 80 A CB 0.992 19.983 19.000 -0.016 0.000 1.287 80 A HN 0.481 nan 8.150 nan 0.000 0.436 81 P HA -0.171 nan 4.420 nan 0.000 0.219 81 P C 1.539 178.892 177.300 0.089 0.000 1.146 81 P CA 2.092 65.240 63.100 0.079 0.000 0.808 81 P CB 0.133 31.877 31.700 0.073 0.000 0.779 82 S N -1.115 114.628 115.700 0.072 0.000 2.474 82 S HA -0.156 4.367 4.470 0.088 0.000 0.235 82 S C 1.733 176.402 174.600 0.115 0.000 0.997 82 S CA 0.794 59.042 58.200 0.081 0.000 0.949 82 S CB -0.998 62.237 63.200 0.059 0.000 0.766 82 S HN 0.271 nan 8.310 nan 0.000 0.517 83 Q N 0.958 120.835 119.800 0.129 0.000 2.403 83 Q HA 0.147 4.540 4.340 0.088 0.000 0.203 83 Q C -0.198 175.979 176.000 0.295 0.000 0.932 83 Q CA 0.147 56.089 55.803 0.231 0.000 0.945 83 Q CB 0.002 28.840 28.738 0.166 0.000 1.045 83 Q HN 0.400 nan 8.270 nan 0.000 0.511 84 T N 1.048 115.724 114.554 0.203 0.000 2.793 84 T HA 0.183 4.586 4.350 0.088 0.000 0.289 84 T C -0.149 174.650 174.700 0.165 0.000 0.956 84 T CA 0.306 62.526 62.100 0.200 0.000 1.177 84 T CB 0.437 69.403 68.868 0.163 0.000 0.897 84 T HN 0.089 nan 8.240 nan 0.000 0.533 85 S N 2.358 118.161 115.700 0.172 0.000 2.669 85 S HA 0.492 5.016 4.470 0.088 0.000 0.266 85 S C -1.654 172.909 174.600 -0.062 0.000 1.149 85 S CA -0.767 57.420 58.200 -0.021 0.000 0.842 85 S CB 0.761 63.805 63.200 -0.259 0.000 1.160 85 S HN 0.375 nan 8.310 nan 0.000 0.487 86 V N 2.673 122.463 119.914 -0.207 0.000 2.417 86 V HA 0.549 4.722 4.120 0.088 0.000 0.291 86 V C -1.439 174.424 176.094 -0.384 0.000 1.024 86 V CA -0.356 61.810 62.300 -0.224 0.000 0.861 86 V CB 0.743 32.457 31.823 -0.182 0.000 0.985 86 V HN 0.737 nan 8.190 nan 0.000 0.436 87 Y N 4.323 124.480 120.300 -0.239 0.000 2.360 87 Y HA 0.712 5.292 4.550 0.050 0.000 0.337 87 Y C -0.391 175.426 175.900 -0.139 0.000 1.039 87 Y CA -0.818 57.268 58.100 -0.023 0.000 1.109 87 Y CB 1.584 40.093 38.460 0.083 0.000 1.201 87 Y HN 0.499 nan 8.280 nan 0.000 0.458 88 F N 1.995 122.247 119.950 0.502 0.000 2.540 88 F HA 0.548 5.135 4.527 0.100 0.000 0.317 88 F C -0.256 175.643 175.800 0.165 0.000 1.104 88 F CA -1.262 56.953 58.000 0.358 0.000 0.913 88 F CB 1.364 40.596 39.000 0.387 0.000 1.170 88 F HN 0.581 nan 8.300 nan 0.000 0.450 89 c N 1.849 120.394 118.600 -0.091 0.000 2.376 89 c HA 0.992 5.616 4.570 0.088 0.000 0.335 89 c C -0.333 173.607 174.090 -0.249 0.000 1.229 89 c CA -0.472 55.461 56.329 -0.660 0.000 1.867 89 c CB 0.222 41.879 42.510 -1.422 0.000 2.319 89 c HN 1.079 nan 8.230 nan 0.000 0.515 90 A N 3.396 126.032 122.820 -0.306 0.000 2.422 90 A HA 0.926 5.300 4.320 0.088 0.000 0.302 90 A C -0.260 177.184 177.584 -0.233 0.000 1.041 90 A CA 0.067 51.868 52.037 -0.394 0.000 0.708 90 A CB 1.491 20.028 19.000 -0.772 0.000 1.257 90 A HN 2.091 nan 8.150 nan 0.000 0.414 91 S N 0.623 116.248 115.700 -0.125 0.000 2.627 91 S HA 0.959 5.482 4.470 0.088 0.000 0.283 91 S C -0.358 174.147 174.600 -0.159 0.000 1.127 91 S CA 0.134 58.300 58.200 -0.056 0.000 0.863 91 S CB 1.688 64.911 63.200 0.039 0.000 1.121 91 S HN 2.404 nan 8.310 nan 0.000 0.479 92 S N -0.088 115.364 115.700 -0.414 0.000 2.615 92 S HA 0.600 5.123 4.470 0.088 0.000 0.268 92 S C -1.767 172.433 174.600 -0.667 0.000 1.146 92 S CA -0.934 56.785 58.200 -0.802 0.000 0.818 92 S CB -0.158 62.882 63.200 -0.267 0.000 1.111 92 S HN 0.709 nan 8.310 nan 0.000 0.465 93 Y N 0.712 120.794 120.300 -0.364 0.000 2.298 93 Y HA 0.414 5.018 4.550 0.090 0.000 0.329 93 Y C 1.492 177.345 175.900 -0.079 0.000 1.293 93 Y CA -0.098 57.952 58.100 -0.083 0.000 1.388 93 Y CB 0.831 39.295 38.460 0.008 0.000 1.309 93 Y HN 0.650 nan 8.280 nan 0.000 0.544 94 V N -0.617 119.390 119.914 0.155 0.000 3.189 94 V HA 0.709 4.882 4.120 0.088 0.000 0.366 94 V C 0.444 176.562 176.094 0.039 0.000 1.313 94 V CA 0.631 62.961 62.300 0.050 0.000 1.302 94 V CB -1.122 30.739 31.823 0.063 0.000 1.260 94 V HN 0.902 nan 8.190 nan 0.000 0.484 95 G N -0.247 108.591 108.800 0.063 0.000 2.450 95 G HA2 0.373 4.386 3.960 0.088 0.000 0.273 95 G HA3 0.373 4.386 3.960 0.088 0.000 0.273 95 G C -0.305 174.609 174.900 0.024 0.000 1.221 95 G CA 0.019 45.129 45.100 0.017 0.000 0.900 95 G HN 0.544 nan 8.290 nan 0.000 0.483 96 N N -2.452 116.226 118.700 -0.036 0.000 1.347 96 N HA -0.356 4.437 4.740 0.088 0.000 0.148 96 N C 1.632 177.150 175.510 0.014 0.000 0.780 96 N CA 4.020 57.046 53.050 -0.040 0.000 1.015 96 N CB -1.236 37.198 38.487 -0.088 0.000 1.262 96 N HN 1.193 nan 8.380 nan 0.000 0.496 97 T N -2.162 112.428 114.554 0.060 0.000 3.040 97 T HA 0.412 4.815 4.350 0.088 0.000 0.250 97 T C 1.405 176.125 174.700 0.033 0.000 1.058 97 T CA 1.096 63.222 62.100 0.043 0.000 0.988 97 T CB 0.268 69.169 68.868 0.055 0.000 0.993 97 T HN 1.429 nan 8.240 nan 0.000 0.519 98 G N 1.825 110.662 108.800 0.061 0.000 2.168 98 G HA2 -0.310 3.703 3.960 0.088 0.000 0.257 98 G HA3 -0.310 3.703 3.960 0.088 0.000 0.257 98 G C -0.169 174.718 174.900 -0.022 0.000 0.997 98 G CA 0.370 45.471 45.100 0.003 0.000 0.708 98 G HN 0.879 nan 8.290 nan 0.000 0.520 99 E N -0.331 119.895 120.200 0.044 0.000 2.465 99 E HA 0.309 4.712 4.350 0.088 0.000 0.260 99 E C 0.332 176.905 176.600 -0.044 0.000 0.980 99 E CA -0.636 55.752 56.400 -0.019 0.000 0.927 99 E CB 0.234 29.938 29.700 0.007 0.000 0.934 99 E HN 0.266 nan 8.360 nan 0.000 0.459 100 L N 5.409 126.531 121.223 -0.168 0.000 2.326 100 L HA 0.363 4.756 4.340 0.088 0.000 0.278 100 L C -1.239 175.449 176.870 -0.303 0.000 1.092 100 L CA 0.134 54.876 54.840 -0.162 0.000 0.810 100 L CB 0.618 42.575 42.059 -0.169 0.000 1.153 100 L HN 0.457 nan 8.230 nan 0.000 0.439 101 F N 4.578 124.421 119.950 -0.179 0.000 2.477 101 F HA 0.445 5.024 4.527 0.087 0.000 0.335 101 F C -0.456 175.236 175.800 -0.180 0.000 1.130 101 F CA -0.395 57.560 58.000 -0.074 0.000 0.948 101 F CB 1.092 40.105 39.000 0.022 0.000 1.154 101 F HN 0.192 nan 8.300 nan 0.000 0.439 102 F N 1.363 121.357 119.950 0.073 0.000 2.399 102 F HA 0.620 5.197 4.527 0.085 0.000 0.334 102 F C 1.039 176.898 175.800 0.099 0.000 1.097 102 F CA -0.542 57.486 58.000 0.047 0.000 1.076 102 F CB 1.207 40.156 39.000 -0.085 0.000 1.162 102 F HN 0.547 nan 8.300 nan 0.000 0.495 103 G N 1.433 110.404 108.800 0.286 0.000 2.616 103 G HA2 0.150 4.163 3.960 0.088 0.000 0.268 103 G HA3 0.150 4.163 3.960 0.088 0.000 0.268 103 G C 0.426 175.510 174.900 0.307 0.000 1.213 103 G CA -0.437 44.789 45.100 0.211 0.000 0.926 103 G HN 0.796 nan 8.290 nan 0.000 0.523 104 E N -0.398 119.917 120.200 0.193 0.000 2.409 104 E HA 0.213 4.616 4.350 0.088 0.000 0.198 104 E C 1.235 177.925 176.600 0.150 0.000 1.024 104 E CA 0.633 57.137 56.400 0.174 0.000 0.861 104 E CB -0.023 29.724 29.700 0.078 0.000 0.788 104 E HN 0.896 nan 8.360 nan 0.000 0.521 105 G N 0.350 109.175 108.800 0.041 0.000 2.712 105 G HA2 -0.144 3.870 3.960 0.088 0.000 0.686 105 G HA3 -0.144 3.870 3.960 0.088 0.000 0.686 105 G C -0.600 174.077 174.900 -0.372 0.000 1.181 105 G CA -0.574 44.254 45.100 -0.455 0.000 0.762 105 G HN 0.043 nan 8.290 nan 0.000 0.641 106 S N 1.461 116.937 115.700 -0.373 0.000 2.647 106 S HA 0.652 5.175 4.470 0.088 0.000 0.300 106 S C 0.022 174.459 174.600 -0.272 0.000 1.129 106 S CA -1.022 56.999 58.200 -0.298 0.000 1.029 106 S CB 1.393 64.530 63.200 -0.106 0.000 1.007 106 S HN 0.832 nan 8.310 nan 0.000 0.484 107 R N 2.386 122.605 120.500 -0.467 0.000 2.198 107 R HA 0.488 4.881 4.340 0.088 0.000 0.339 107 R C -1.047 175.165 176.300 -0.146 0.000 1.020 107 R CA -0.730 55.199 56.100 -0.286 0.000 0.864 107 R CB -0.007 30.108 30.300 -0.308 0.000 1.105 107 R HN 0.437 nan 8.270 nan 0.000 0.463 108 L N 1.759 123.040 121.223 0.096 0.000 2.322 108 L HA 0.495 4.888 4.340 0.088 0.000 0.281 108 L C -0.818 176.199 176.870 0.245 0.000 1.014 108 L CA 0.043 54.975 54.840 0.153 0.000 0.815 108 L CB 2.293 44.426 42.059 0.124 0.000 1.247 108 L HN 0.606 nan 8.230 nan 0.000 0.421 109 T N 4.603 119.312 114.554 0.259 0.000 2.809 109 T HA 0.603 5.006 4.350 0.088 0.000 0.284 109 T C -0.879 173.919 174.700 0.165 0.000 0.992 109 T CA -0.361 61.864 62.100 0.207 0.000 0.957 109 T CB 1.396 70.348 68.868 0.141 0.000 0.942 109 T HN 0.356 nan 8.240 nan 0.000 0.439 110 V N 5.504 125.509 119.914 0.151 0.000 2.417 110 V HA 0.573 4.747 4.120 0.088 0.000 0.291 110 V C -0.344 175.832 176.094 0.137 0.000 1.024 110 V CA -0.726 61.648 62.300 0.124 0.000 0.861 110 V CB 1.248 33.129 31.823 0.096 0.000 0.985 110 V HN 0.711 nan 8.190 nan 0.000 0.436 111 L N 2.849 124.152 121.223 0.133 0.000 2.354 111 L HA 0.529 4.922 4.340 0.088 0.000 0.264 111 L C 1.266 178.195 176.870 0.097 0.000 1.008 111 L CA -0.465 54.459 54.840 0.139 0.000 0.819 111 L CB 2.471 44.642 42.059 0.186 0.000 1.339 111 L HN 0.668 nan 8.230 nan 0.000 0.420 112 E N 0.350 120.598 120.200 0.080 0.000 2.152 112 E HA -0.129 4.274 4.350 0.088 0.000 0.192 112 E C -0.330 176.298 176.600 0.047 0.000 0.983 112 E CA 0.902 57.333 56.400 0.052 0.000 0.818 112 E CB 0.503 30.226 29.700 0.038 0.000 0.758 112 E HN 0.580 nan 8.360 nan 0.000 0.467 113 D N -1.096 119.340 120.400 0.060 0.000 2.970 113 D HA 0.112 4.805 4.640 0.088 0.000 0.230 113 D C 0.349 176.703 176.300 0.091 0.000 1.276 113 D CA -0.419 53.610 54.000 0.048 0.000 0.910 113 D CB 1.512 42.318 40.800 0.010 0.000 1.590 113 D HN 0.036 nan 8.370 nan 0.000 0.551 114 L N 3.263 124.559 121.223 0.122 0.000 2.622 114 L HA -0.019 4.374 4.340 0.088 0.000 0.233 114 L C 2.103 179.150 176.870 0.295 0.000 1.156 114 L CA 0.452 55.434 54.840 0.235 0.000 0.866 114 L CB -0.300 41.948 42.059 0.315 0.000 0.980 114 L HN 0.407 nan 8.230 nan 0.000 0.448 115 K N -0.689 119.756 120.400 0.075 0.000 2.504 115 K HA -0.095 4.278 4.320 0.088 0.000 0.195 115 K C 0.978 177.572 176.600 -0.011 0.000 1.036 115 K CA 0.995 57.257 56.287 -0.041 0.000 0.984 115 K CB -0.292 32.100 32.500 -0.180 0.000 0.788 115 K HN 0.439 nan 8.250 nan 0.000 0.488 116 N N 0.862 119.613 118.700 0.086 0.000 2.353 116 N HA 0.025 4.818 4.740 0.088 0.000 0.185 116 N C -0.706 174.974 175.510 0.283 0.000 1.098 116 N CA -0.249 52.883 53.050 0.137 0.000 0.872 116 N CB 0.602 39.107 38.487 0.031 0.000 0.970 116 N HN -0.053 nan 8.380 nan 0.000 0.467 117 V N 1.958 122.005 119.914 0.222 0.000 2.461 117 V HA 0.241 4.414 4.120 0.088 0.000 0.275 117 V C -0.572 175.541 176.094 0.031 0.000 1.047 117 V CA 0.138 62.635 62.300 0.328 0.000 0.955 117 V CB 0.044 32.035 31.823 0.280 0.000 0.988 117 V HN 0.024 nan 8.190 nan 0.000 0.471 118 F N 6.219 126.334 119.950 0.275 0.000 2.569 118 F HA 0.585 5.164 4.527 0.087 0.000 0.312 118 F C -2.256 173.393 175.800 -0.250 0.000 1.109 118 F CA -2.222 55.818 58.000 0.066 0.000 0.919 118 F CB 2.760 41.809 39.000 0.081 0.000 1.211 118 F HN 0.320 nan 8.300 nan 0.000 0.446 119 P HA 0.294 nan 4.420 nan 0.000 0.278 119 P C -2.861 174.196 177.300 -0.405 0.000 1.266 119 P CA -1.953 60.579 63.100 -0.946 0.000 0.807 119 P CB 0.768 32.149 31.700 -0.533 0.000 1.094 120 P HA 0.322 nan 4.420 nan 0.000 0.286 120 P C -0.623 176.640 177.300 -0.061 0.000 1.261 120 P CA -0.247 62.808 63.100 -0.075 0.000 0.821 120 P CB 1.202 32.801 31.700 -0.167 0.000 1.013 121 E N 0.539 120.750 120.200 0.018 0.000 2.204 121 E HA 0.458 4.861 4.350 0.088 0.000 0.276 121 E C -0.714 175.896 176.600 0.017 0.000 0.974 121 E CA -1.004 55.399 56.400 0.006 0.000 0.815 121 E CB 1.711 31.424 29.700 0.022 0.000 1.119 121 E HN 0.178 nan 8.360 nan 0.000 0.393 122 V N 1.391 121.298 119.914 -0.011 0.000 2.680 122 V HA 0.776 4.949 4.120 0.088 0.000 0.309 122 V C -0.551 175.532 176.094 -0.019 0.000 1.052 122 V CA -0.685 61.606 62.300 -0.015 0.000 0.908 122 V CB 1.717 33.501 31.823 -0.067 0.000 1.001 122 V HN 0.797 nan 8.190 nan 0.000 0.431 123 A N 3.311 126.133 122.820 0.003 0.000 2.515 123 A HA 0.889 5.262 4.320 0.088 0.000 0.298 123 A C -1.421 176.113 177.584 -0.083 0.000 1.059 123 A CA -0.556 51.429 52.037 -0.088 0.000 0.698 123 A CB 2.106 21.017 19.000 -0.149 0.000 1.289 123 A HN 0.649 nan 8.150 nan 0.000 0.404 124 V N 1.858 121.647 119.914 -0.207 0.000 2.417 124 V HA 0.530 4.703 4.120 0.088 0.000 0.291 124 V C -1.199 174.727 176.094 -0.280 0.000 1.024 124 V CA -0.233 62.032 62.300 -0.058 0.000 0.861 124 V CB 1.019 32.879 31.823 0.062 0.000 0.985 124 V HN 0.678 nan 8.190 nan 0.000 0.436 125 F N 2.361 122.347 119.950 0.061 0.000 2.427 125 F HA 0.473 5.053 4.527 0.087 0.000 0.346 125 F C 0.823 176.578 175.800 -0.075 0.000 1.120 125 F CA -0.680 57.325 58.000 0.009 0.000 1.033 125 F CB 1.117 40.118 39.000 0.002 0.000 1.126 125 F HN 0.466 nan 8.300 nan 0.000 0.462 126 E N 3.766 123.972 120.200 0.011 0.000 2.366 126 E HA 0.226 4.629 4.350 0.088 0.000 0.266 126 E C -2.240 174.164 176.600 -0.326 0.000 1.051 126 E CA -1.829 54.429 56.400 -0.236 0.000 0.884 126 E CB 0.221 29.894 29.700 -0.046 0.000 1.006 126 E HN 0.274 nan 8.360 nan 0.000 0.417 127 P HA -0.078 nan 4.420 nan 0.000 0.265 127 P C -0.505 176.629 177.300 -0.276 0.000 1.187 127 P CA 0.218 62.988 63.100 -0.550 0.000 0.766 127 P CB 0.587 31.722 31.700 -0.942 0.000 0.820 128 S N 1.309 116.912 115.700 -0.160 0.000 2.564 128 S HA 0.024 4.547 4.470 0.088 0.000 0.278 128 S C 1.381 175.959 174.600 -0.036 0.000 1.333 128 S CA -0.343 57.815 58.200 -0.070 0.000 1.048 128 S CB 0.240 63.405 63.200 -0.058 0.000 0.900 128 S HN 0.561 nan 8.310 nan 0.000 0.505 129 E N 4.177 124.384 120.200 0.013 0.000 2.208 129 E HA -0.036 4.367 4.350 0.088 0.000 0.193 129 E C 1.818 178.441 176.600 0.038 0.000 0.988 129 E CA 1.035 57.464 56.400 0.048 0.000 0.828 129 E CB -0.351 29.388 29.700 0.066 0.000 0.763 129 E HN 0.654 nan 8.360 nan 0.000 0.478 130 A N 1.767 124.596 122.820 0.015 0.000 1.898 130 A HA -0.223 4.150 4.320 0.088 0.000 0.216 130 A C 2.182 179.782 177.584 0.026 0.000 1.181 130 A CA 1.501 53.543 52.037 0.009 0.000 0.620 130 A CB -0.539 18.443 19.000 -0.029 0.000 0.819 130 A HN 0.415 nan 8.150 nan 0.000 0.442 131 E N -0.074 120.128 120.200 0.003 0.000 2.077 131 E HA -0.177 4.226 4.350 0.088 0.000 0.193 131 E C 1.900 178.533 176.600 0.056 0.000 0.989 131 E CA 1.276 57.689 56.400 0.021 0.000 0.800 131 E CB -0.229 29.451 29.700 -0.033 0.000 0.746 131 E HN 0.659 nan 8.360 nan 0.000 0.452 132 I N 1.176 121.769 120.570 0.039 0.000 2.127 132 I HA -0.317 3.906 4.170 0.088 0.000 0.241 132 I C 2.748 178.912 176.117 0.077 0.000 1.075 132 I CA 1.680 63.019 61.300 0.064 0.000 1.334 132 I CB -0.404 37.651 38.000 0.091 0.000 1.040 132 I HN 0.217 nan 8.210 nan 0.000 0.405 133 S N -0.834 114.916 115.700 0.084 0.000 2.406 133 S HA -0.247 4.276 4.470 0.088 0.000 0.228 133 S C 1.923 176.580 174.600 0.096 0.000 1.020 133 S CA 1.181 59.430 58.200 0.081 0.000 0.965 133 S CB -0.617 62.628 63.200 0.075 0.000 0.798 133 S HN 0.546 nan 8.310 nan 0.000 0.488 134 H N 1.957 121.033 119.070 0.009 0.000 2.403 134 H HA 0.068 4.677 4.556 0.088 0.000 0.298 134 H C 2.082 177.411 175.328 0.002 0.000 1.059 134 H CA 1.991 58.041 56.048 0.004 0.000 1.363 134 H CB 0.023 29.784 29.762 -0.003 0.000 1.410 134 H HN 0.635 nan 8.280 nan 0.000 0.528 135 T N -3.691 110.892 114.554 0.049 0.000 2.975 135 T HA 0.123 4.526 4.350 0.088 0.000 0.261 135 T C 0.712 175.412 174.700 -0.000 0.000 0.984 135 T CA 0.214 62.307 62.100 -0.011 0.000 0.911 135 T CB 0.302 69.194 68.868 0.041 0.000 1.127 135 T HN 0.430 nan 8.240 nan 0.000 0.514 136 Q N 0.216 120.031 119.800 0.025 0.000 2.460 136 Q HA -0.152 4.241 4.340 0.088 0.000 0.248 136 Q C -0.615 175.410 176.000 0.042 0.000 0.847 136 Q CA 0.923 56.748 55.803 0.037 0.000 1.214 136 Q CB -1.485 27.267 28.738 0.023 0.000 1.523 136 Q HN 0.621 nan 8.270 nan 0.000 0.602 137 K N -0.361 120.057 120.400 0.030 0.000 2.400 137 K HA 0.848 5.221 4.320 0.088 0.000 0.246 137 K C -0.960 175.635 176.600 -0.008 0.000 0.995 137 K CA -0.203 56.093 56.287 0.014 0.000 0.840 137 K CB 2.077 34.571 32.500 -0.010 0.000 1.293 137 K HN 0.097 nan 8.250 nan 0.000 0.445 138 A N 1.140 123.934 122.820 -0.044 0.000 2.385 138 A HA 0.450 4.823 4.320 0.088 0.000 0.290 138 A C -1.056 176.384 177.584 -0.239 0.000 1.094 138 A CA -0.625 51.318 52.037 -0.156 0.000 0.729 138 A CB 1.221 20.130 19.000 -0.152 0.000 1.194 138 A HN 0.509 nan 8.150 nan 0.000 0.442 139 T N 3.480 117.876 114.554 -0.263 0.000 2.749 139 T HA 0.531 4.934 4.350 0.088 0.000 0.287 139 T C -0.242 174.263 174.700 -0.326 0.000 0.970 139 T CA -0.101 61.842 62.100 -0.262 0.000 0.980 139 T CB 0.335 69.103 68.868 -0.167 0.000 0.924 139 T HN 0.390 nan 8.240 nan 0.000 0.456 140 L N 3.477 124.473 121.223 -0.377 0.000 2.343 140 L HA 0.643 5.036 4.340 0.088 0.000 0.275 140 L C -0.100 176.752 176.870 -0.031 0.000 1.056 140 L CA -0.550 54.119 54.840 -0.286 0.000 0.804 140 L CB 1.303 43.145 42.059 -0.362 0.000 1.203 140 L HN 0.345 nan 8.230 nan 0.000 0.440 141 V N 1.080 121.106 119.914 0.186 0.000 2.540 141 V HA 0.410 4.583 4.120 0.088 0.000 0.302 141 V C -0.698 175.681 176.094 0.475 0.000 1.035 141 V CA -0.677 61.803 62.300 0.300 0.000 0.873 141 V CB 1.918 33.820 31.823 0.132 0.000 0.992 141 V HN 0.903 nan 8.190 nan 0.000 0.428 142 c N 6.533 125.398 118.600 0.442 0.000 2.382 142 c HA 0.850 5.473 4.570 0.088 0.000 0.327 142 c C -0.695 173.509 174.090 0.190 0.000 1.250 142 c CA -0.505 55.952 56.329 0.213 0.000 1.707 142 c CB 0.660 43.051 42.510 -0.198 0.000 2.272 142 c HN 0.820 nan 8.230 nan 0.000 0.506 143 L N 5.655 127.009 121.223 0.218 0.000 2.406 143 L HA 0.708 5.101 4.340 0.088 0.000 0.270 143 L C 0.011 176.972 176.870 0.153 0.000 0.982 143 L CA 0.038 54.993 54.840 0.192 0.000 0.843 143 L CB 1.355 43.567 42.059 0.254 0.000 1.225 143 L HN 0.882 nan 8.230 nan 0.000 0.412 144 A N 3.053 125.962 122.820 0.149 0.000 2.260 144 A HA 0.784 5.157 4.320 0.088 0.000 0.314 144 A C -0.080 177.705 177.584 0.334 0.000 1.257 144 A CA -0.016 52.121 52.037 0.167 0.000 0.871 144 A CB 0.352 19.384 19.000 0.054 0.000 1.166 144 A HN 0.701 nan 8.150 nan 0.000 0.522 145 T N -1.130 113.585 114.554 0.268 0.000 2.916 145 T HA 0.654 5.057 4.350 0.088 0.000 0.292 145 T C 0.736 175.544 174.700 0.181 0.000 1.055 145 T CA -0.004 62.221 62.100 0.209 0.000 1.009 145 T CB 1.423 70.354 68.868 0.105 0.000 1.118 145 T HN 2.299 nan 8.240 nan 0.000 0.497 146 G N 1.226 110.044 108.800 0.030 0.000 2.198 146 G HA2 -0.188 3.825 3.960 0.088 0.000 0.260 146 G HA3 -0.188 3.825 3.960 0.088 0.000 0.260 146 G C -0.151 174.780 174.900 0.052 0.000 1.025 146 G CA 0.435 45.502 45.100 -0.054 0.000 0.769 146 G HN 1.295 nan 8.290 nan 0.000 0.507 147 F N -1.437 118.566 119.950 0.088 0.000 2.399 147 F HA 0.852 5.429 4.527 0.083 0.000 0.328 147 F C -0.203 175.844 175.800 0.413 0.000 1.084 147 F CA -2.619 55.468 58.000 0.145 0.000 1.053 147 F CB 1.170 40.203 39.000 0.054 0.000 1.209 147 F HN 0.169 nan 8.300 nan 0.000 0.502 148 Y N 3.031 123.633 120.300 0.503 0.000 2.424 148 Y HA 0.394 4.990 4.550 0.077 0.000 0.323 148 Y C -2.926 173.284 175.900 0.517 0.000 1.174 148 Y CA -2.158 56.221 58.100 0.466 0.000 1.060 148 Y CB 2.134 40.793 38.460 0.331 0.000 1.314 148 Y HN 0.546 nan 8.280 nan 0.000 0.439 149 P HA 0.073 nan 4.420 nan 0.000 0.279 149 P C -0.511 176.695 177.300 -0.155 0.000 1.282 149 P CA -0.036 62.639 63.100 -0.709 0.000 0.788 149 P CB 0.882 32.034 31.700 -0.912 0.000 1.139 150 D N -0.041 120.180 120.400 -0.299 0.000 2.885 150 D HA -0.035 4.658 4.640 0.088 0.000 0.234 150 D C -0.596 175.798 176.300 0.157 0.000 1.129 150 D CA 0.118 54.076 54.000 -0.070 0.000 0.991 150 D CB -1.249 39.230 40.800 -0.535 0.000 1.137 150 D HN 0.173 nan 8.370 nan 0.000 0.459 151 H N 0.843 119.996 119.070 0.139 0.000 2.439 151 H HA 0.332 4.930 4.556 0.069 0.000 0.239 151 H C -0.044 175.147 175.328 -0.228 0.000 1.432 151 H CA -0.667 55.322 56.048 -0.097 0.000 1.373 151 H CB 0.016 29.641 29.762 -0.228 0.000 1.463 151 H HN 0.084 nan 8.280 nan 0.000 0.530 152 V N -0.574 119.310 119.914 -0.050 0.000 3.078 152 V HA 0.667 4.840 4.120 0.088 0.000 0.311 152 V C -0.406 175.656 176.094 -0.053 0.000 1.138 152 V CA -1.035 61.172 62.300 -0.155 0.000 1.007 152 V CB 3.445 35.011 31.823 -0.429 0.000 1.045 152 V HN 0.377 nan 8.190 nan 0.000 0.432 153 E N 2.503 122.675 120.200 -0.048 0.000 2.283 153 E HA 0.512 4.915 4.350 0.088 0.000 0.258 153 E C -1.374 175.219 176.600 -0.011 0.000 0.893 153 E CA -0.439 55.984 56.400 0.039 0.000 0.798 153 E CB 2.611 32.392 29.700 0.136 0.000 1.242 153 E HN 0.787 nan 8.360 nan 0.000 0.414 154 L N 2.907 124.123 121.223 -0.012 0.000 2.289 154 L HA 0.545 4.938 4.340 0.088 0.000 0.285 154 L C -0.712 176.145 176.870 -0.022 0.000 1.049 154 L CA -0.136 54.669 54.840 -0.059 0.000 0.804 154 L CB 0.905 42.908 42.059 -0.092 0.000 1.195 154 L HN 0.601 nan 8.230 nan 0.000 0.428 155 S N 2.062 117.737 115.700 -0.042 0.000 2.546 155 S HA 0.574 5.097 4.470 0.088 0.000 0.274 155 S C -1.588 172.989 174.600 -0.038 0.000 1.121 155 S CA -0.825 57.374 58.200 -0.001 0.000 0.887 155 S CB 1.004 64.281 63.200 0.129 0.000 1.094 155 S HN 0.575 nan 8.310 nan 0.000 0.474 156 W N 0.897 122.123 121.300 -0.123 0.000 2.478 156 W HA 0.670 5.384 4.660 0.090 0.000 0.318 156 W C -1.341 175.009 176.519 -0.282 0.000 1.062 156 W CA -0.260 57.048 57.345 -0.061 0.000 1.210 156 W CB 1.238 30.665 29.460 -0.054 0.000 1.325 156 W HN 0.669 nan 8.180 nan 0.000 0.496 157 W N 3.204 124.642 121.300 0.229 0.000 2.600 157 W HA 0.604 5.316 4.660 0.087 0.000 0.325 157 W C -1.184 175.393 176.519 0.097 0.000 1.034 157 W CA -0.964 56.447 57.345 0.111 0.000 1.226 157 W CB 1.267 30.762 29.460 0.057 0.000 1.379 157 W HN -0.174 nan 8.180 nan 0.000 0.466 158 V N 5.004 125.031 119.914 0.188 0.000 2.350 158 V HA 0.238 4.411 4.120 0.088 0.000 0.285 158 V C -0.088 176.029 176.094 0.039 0.000 1.014 158 V CA -1.110 61.217 62.300 0.044 0.000 0.831 158 V CB 1.171 33.030 31.823 0.060 0.000 1.000 158 V HN 0.711 nan 8.190 nan 0.000 0.433 159 N N 4.234 122.918 118.700 -0.027 0.000 2.735 159 N HA -0.206 4.587 4.740 0.088 0.000 0.248 159 N C 1.158 176.719 175.510 0.084 0.000 1.083 159 N CA 1.509 54.557 53.050 -0.004 0.000 0.703 159 N CB -1.127 37.345 38.487 -0.025 0.000 1.005 159 N HN 1.500 nan 8.380 nan 0.000 0.550 160 G N -1.514 107.392 108.800 0.178 0.000 2.179 160 G HA2 -0.346 3.667 3.960 0.088 0.000 0.260 160 G HA3 -0.346 3.667 3.960 0.088 0.000 0.260 160 G C -0.046 175.096 174.900 0.402 0.000 0.977 160 G CA 0.893 46.133 45.100 0.233 0.000 0.641 160 G HN 0.536 nan 8.290 nan 0.000 0.533 161 K N 0.434 121.029 120.400 0.324 0.000 2.259 161 K HA 0.499 4.872 4.320 0.088 0.000 0.252 161 K C -0.155 176.383 176.600 -0.104 0.000 0.936 161 K CA -0.768 55.635 56.287 0.193 0.000 0.810 161 K CB 2.247 34.792 32.500 0.076 0.000 1.143 161 K HN 0.267 nan 8.250 nan 0.000 0.427 162 E N 2.205 122.002 120.200 -0.671 0.000 2.373 162 E HA 0.154 4.557 4.350 0.088 0.000 0.267 162 E C -0.710 175.544 176.600 -0.577 0.000 1.032 162 E CA -0.595 55.116 56.400 -1.149 0.000 0.889 162 E CB 0.815 29.638 29.700 -1.462 0.000 0.984 162 E HN 0.380 nan 8.360 nan 0.000 0.425 163 V N 2.043 121.626 119.914 -0.551 0.000 2.864 163 V HA 0.432 4.605 4.120 0.088 0.000 0.314 163 V C -0.042 175.706 176.094 -0.576 0.000 1.073 163 V CA -0.480 61.595 62.300 -0.376 0.000 0.956 163 V CB 1.860 33.577 31.823 -0.178 0.000 1.023 163 V HN 0.876 nan 8.190 nan 0.000 0.435 164 H N 0.526 119.550 119.070 -0.077 0.000 3.266 164 H HA 0.299 4.908 4.556 0.088 0.000 0.246 164 H C 1.115 176.409 175.328 -0.056 0.000 0.998 164 H CA 0.562 56.582 56.048 -0.048 0.000 1.152 164 H CB 1.050 30.786 29.762 -0.044 0.000 1.466 164 H HN 0.684 nan 8.280 nan 0.000 0.481 165 S N 0.139 115.852 115.700 0.022 0.000 2.549 165 S HA 0.342 4.865 4.470 0.088 0.000 0.279 165 S C 1.313 175.862 174.600 -0.085 0.000 1.321 165 S CA 0.815 58.998 58.200 -0.028 0.000 1.054 165 S CB 0.267 63.440 63.200 -0.044 0.000 0.899 165 S HN 0.757 nan 8.310 nan 0.000 0.497 166 G N 2.629 111.380 108.800 -0.082 0.000 2.148 166 G HA2 -0.196 3.817 3.960 0.088 0.000 0.254 166 G HA3 -0.196 3.817 3.960 0.088 0.000 0.254 166 G C -0.054 174.753 174.900 -0.156 0.000 0.981 166 G CA 0.246 45.273 45.100 -0.121 0.000 0.670 166 G HN 0.949 nan 8.290 nan 0.000 0.528 167 V N 0.357 120.208 119.914 -0.104 0.000 2.628 167 V HA 0.752 4.925 4.120 0.088 0.000 0.306 167 V C 0.528 176.633 176.094 0.019 0.000 1.045 167 V CA -0.217 62.036 62.300 -0.079 0.000 0.905 167 V CB 1.942 33.755 31.823 -0.017 0.000 0.997 167 V HN 1.263 nan 8.190 nan 0.000 0.436 168 C N 2.076 121.412 119.300 0.060 0.000 2.752 168 C HA 0.805 5.318 4.460 0.088 0.000 0.360 168 C C -0.334 174.733 174.990 0.127 0.000 1.081 168 C CA -0.304 58.762 59.018 0.079 0.000 1.272 168 C CB 0.666 28.430 27.740 0.042 0.000 1.754 168 C HN 0.812 nan 8.230 nan 0.000 0.483 169 T N 3.319 117.952 114.554 0.131 0.000 2.856 169 T HA 0.442 4.845 4.350 0.088 0.000 0.283 169 T C -0.592 174.170 174.700 0.103 0.000 1.008 169 T CA -0.104 62.079 62.100 0.138 0.000 0.997 169 T CB 1.208 70.161 68.868 0.141 0.000 0.992 169 T HN 0.779 nan 8.240 nan 0.000 0.454 170 D N 3.772 124.232 120.400 0.100 0.000 2.583 170 D HA 0.036 4.729 4.640 0.088 0.000 0.232 170 D C -1.283 175.067 176.300 0.083 0.000 1.128 170 D CA -1.174 52.878 54.000 0.086 0.000 0.859 170 D CB 0.888 41.744 40.800 0.094 0.000 1.169 170 D HN 0.240 nan 8.370 nan 0.000 0.481 171 P HA -0.110 nan 4.420 nan 0.000 0.218 171 P C -0.032 177.310 177.300 0.070 0.000 1.148 171 P CA 1.210 64.348 63.100 0.064 0.000 0.822 171 P CB 0.447 32.176 31.700 0.048 0.000 0.784 172 Q N -1.731 118.112 119.800 0.073 0.000 2.377 172 Q HA 0.393 4.786 4.340 0.088 0.000 0.279 172 Q C -2.776 173.280 176.000 0.092 0.000 1.049 172 Q CA -2.214 53.634 55.803 0.074 0.000 0.825 172 Q CB 2.016 30.790 28.738 0.060 0.000 1.401 172 Q HN -0.116 nan 8.270 nan 0.000 0.404 173 P HA 0.196 nan 4.420 nan 0.000 0.274 173 P C -1.255 176.142 177.300 0.162 0.000 1.256 173 P CA -0.534 62.649 63.100 0.139 0.000 0.795 173 P CB 0.408 32.162 31.700 0.090 0.000 1.038 174 L N -2.125 119.202 121.223 0.173 0.000 2.330 174 L HA 0.636 5.029 4.340 0.088 0.000 0.271 174 L C -0.427 176.528 176.870 0.142 0.000 1.013 174 L CA -0.838 54.089 54.840 0.144 0.000 0.816 174 L CB 0.873 42.977 42.059 0.074 0.000 1.287 174 L HN 0.119 nan 8.230 nan 0.000 0.435 175 K N 1.309 121.741 120.400 0.055 0.000 2.297 175 K HA 0.232 4.605 4.320 0.088 0.000 0.286 175 K C 0.266 176.792 176.600 -0.124 0.000 1.053 175 K CA -0.134 56.076 56.287 -0.128 0.000 0.940 175 K CB 1.398 33.821 32.500 -0.128 0.000 1.019 175 K HN 0.689 nan 8.250 nan 0.000 0.475 176 E N 1.509 121.599 120.200 -0.185 0.000 2.208 176 E HA -0.129 4.274 4.350 0.088 0.000 0.193 176 E C 0.001 176.525 176.600 -0.126 0.000 0.988 176 E CA 0.895 57.212 56.400 -0.139 0.000 0.828 176 E CB 0.322 29.928 29.700 -0.158 0.000 0.763 176 E HN 0.369 nan 8.360 nan 0.000 0.478 177 Q N -0.304 119.404 119.800 -0.152 0.000 2.932 177 Q HA 0.165 4.559 4.340 0.088 0.000 0.248 177 Q C -2.238 173.695 176.000 -0.111 0.000 0.982 177 Q CA -1.667 54.063 55.803 -0.121 0.000 0.730 177 Q CB 1.323 29.982 28.738 -0.132 0.000 1.249 177 Q HN 0.073 nan 8.270 nan 0.000 0.476 178 P HA -0.097 nan 4.420 nan 0.000 0.226 178 P C 0.891 178.164 177.300 -0.045 0.000 1.146 178 P CA 0.923 63.989 63.100 -0.056 0.000 0.773 178 P CB 0.362 32.041 31.700 -0.034 0.000 0.772 179 A N -1.423 121.367 122.820 -0.049 0.000 2.208 179 A HA 0.091 4.464 4.320 0.088 0.000 0.209 179 A C 0.862 178.420 177.584 -0.044 0.000 1.161 179 A CA 0.536 52.550 52.037 -0.039 0.000 0.782 179 A CB -0.640 18.337 19.000 -0.037 0.000 0.816 179 A HN 0.152 nan 8.150 nan 0.000 0.477 180 L N -1.070 120.115 121.223 -0.063 0.000 2.342 180 L HA 0.316 4.709 4.340 0.088 0.000 0.271 180 L C 1.343 178.173 176.870 -0.067 0.000 1.008 180 L CA -0.601 54.197 54.840 -0.070 0.000 0.818 180 L CB 1.335 43.334 42.059 -0.099 0.000 1.296 180 L HN 0.321 nan 8.230 nan 0.000 0.427 181 N N 0.490 119.162 118.700 -0.046 0.000 2.171 181 N HA -0.120 4.673 4.740 0.088 0.000 0.184 181 N C 0.015 175.507 175.510 -0.030 0.000 1.021 181 N CA 0.960 54.003 53.050 -0.013 0.000 0.854 181 N CB 0.419 38.911 38.487 0.009 0.000 0.994 181 N HN 0.677 nan 8.380 nan 0.000 0.426 182 D N 0.743 121.068 120.400 -0.125 0.000 2.889 182 D HA 0.054 4.747 4.640 0.088 0.000 0.243 182 D C -0.428 175.598 176.300 -0.456 0.000 1.270 182 D CA 0.066 53.860 54.000 -0.345 0.000 0.838 182 D CB 0.184 40.747 40.800 -0.395 0.000 1.040 182 D HN 0.047 nan 8.370 nan 0.000 0.480 183 S N 0.369 115.883 115.700 -0.310 0.000 2.549 183 S HA 0.164 4.687 4.470 0.088 0.000 0.283 183 S C 0.720 175.042 174.600 -0.464 0.000 1.320 183 S CA -0.494 57.494 58.200 -0.354 0.000 1.058 183 S CB 0.794 63.799 63.200 -0.324 0.000 0.882 183 S HN 0.134 nan 8.310 nan 0.000 0.498 184 R N 1.982 122.261 120.500 -0.369 0.000 2.707 184 R HA 0.349 4.742 4.340 0.088 0.000 0.270 184 R C -0.833 175.171 176.300 -0.494 0.000 1.083 184 R CA -0.037 55.903 56.100 -0.268 0.000 1.182 184 R CB 0.367 30.524 30.300 -0.238 0.000 1.084 184 R HN 0.633 nan 8.270 nan 0.000 0.528 185 Y N -1.024 119.018 120.300 -0.431 0.000 2.621 185 Y HA 0.660 5.259 4.550 0.081 0.000 0.334 185 Y C -0.053 175.391 175.900 -0.760 0.000 1.074 185 Y CA -1.007 56.701 58.100 -0.653 0.000 1.149 185 Y CB 2.013 39.921 38.460 -0.920 0.000 1.302 185 Y HN 0.586 nan 8.280 nan 0.000 0.501 186 A N 1.451 124.162 122.820 -0.181 0.000 2.449 186 A HA 0.805 5.179 4.320 0.088 0.000 0.302 186 A C -2.253 175.472 177.584 0.235 0.000 1.048 186 A CA -0.610 51.472 52.037 0.075 0.000 0.708 186 A CB 1.592 20.625 19.000 0.056 0.000 1.274 186 A HN 0.621 nan 8.150 nan 0.000 0.410 187 L N 1.705 123.150 121.223 0.371 0.000 2.431 187 L HA 0.781 5.174 4.340 0.088 0.000 0.266 187 L C -0.059 176.920 176.870 0.182 0.000 0.978 187 L CA 0.178 55.191 54.840 0.289 0.000 0.822 187 L CB 2.284 44.561 42.059 0.363 0.000 1.310 187 L HN 0.983 nan 8.230 nan 0.000 0.409 188 S N 2.371 118.153 115.700 0.136 0.000 2.607 188 S HA 0.942 5.465 4.470 0.088 0.000 0.303 188 S C -0.641 174.041 174.600 0.136 0.000 1.086 188 S CA -0.550 57.721 58.200 0.118 0.000 0.995 188 S CB 1.844 65.093 63.200 0.083 0.000 1.084 188 S HN 0.825 nan 8.310 nan 0.000 0.507 189 S N 0.084 115.896 115.700 0.186 0.000 2.541 189 S HA 0.736 5.259 4.470 0.088 0.000 0.271 189 S C -1.749 173.086 174.600 0.392 0.000 1.133 189 S CA -0.870 57.503 58.200 0.289 0.000 0.876 189 S CB 1.106 64.509 63.200 0.337 0.000 1.105 189 S HN 0.810 nan 8.310 nan 0.000 0.470 190 R N 1.524 122.194 120.500 0.283 0.000 2.670 190 R HA 0.756 5.149 4.340 0.088 0.000 0.289 190 R C -1.446 174.750 176.300 -0.173 0.000 0.965 190 R CA -0.718 55.440 56.100 0.096 0.000 0.899 190 R CB 1.437 31.736 30.300 -0.001 0.000 1.173 190 R HN 0.416 nan 8.270 nan 0.000 0.456 191 L N 1.347 122.238 121.223 -0.553 0.000 2.372 191 L HA 0.531 4.924 4.340 0.088 0.000 0.273 191 L C -1.015 175.555 176.870 -0.500 0.000 0.989 191 L CA -0.395 53.945 54.840 -0.834 0.000 0.841 191 L CB 1.382 42.418 42.059 -1.704 0.000 1.225 191 L HN 0.600 nan 8.230 nan 0.000 0.414 192 R N 4.383 124.692 120.500 -0.319 0.000 2.338 192 R HA 0.817 5.210 4.340 0.088 0.000 0.317 192 R C -1.027 175.172 176.300 -0.168 0.000 0.968 192 R CA -0.505 55.464 56.100 -0.218 0.000 0.849 192 R CB 1.371 31.581 30.300 -0.150 0.000 1.128 192 R HN 0.633 nan 8.270 nan 0.000 0.448 193 V N 0.490 120.336 119.914 -0.114 0.000 3.155 193 V HA 0.639 4.812 4.120 0.088 0.000 0.313 193 V C -0.087 176.026 176.094 0.032 0.000 1.162 193 V CA -1.014 61.261 62.300 -0.041 0.000 1.048 193 V CB 1.723 33.610 31.823 0.105 0.000 1.092 193 V HN 0.864 nan 8.190 nan 0.000 0.447 194 S N 0.771 116.514 115.700 0.073 0.000 2.585 194 S HA 0.539 5.062 4.470 0.088 0.000 0.273 194 S C 1.332 176.056 174.600 0.207 0.000 1.339 194 S CA 0.084 58.350 58.200 0.111 0.000 1.028 194 S CB 1.093 64.359 63.200 0.111 0.000 0.906 194 S HN 1.933 nan 8.310 nan 0.000 0.528 195 A N 2.246 125.166 122.820 0.166 0.000 1.940 195 A HA -0.091 4.282 4.320 0.088 0.000 0.219 195 A C 2.416 180.149 177.584 0.247 0.000 1.176 195 A CA 2.147 54.312 52.037 0.213 0.000 0.631 195 A CB -1.981 17.107 19.000 0.147 0.000 0.814 195 A HN 1.183 nan 8.150 nan 0.000 0.446 196 T N -3.713 110.960 114.554 0.199 0.000 2.915 196 T HA -0.103 4.300 4.350 0.088 0.000 0.269 196 T C 1.653 176.481 174.700 0.214 0.000 1.071 196 T CA 1.345 63.547 62.100 0.170 0.000 1.132 196 T CB -0.434 68.512 68.868 0.130 0.000 0.878 196 T HN 0.323 nan 8.240 nan 0.000 0.479 197 F N 0.618 120.655 119.950 0.144 0.000 2.187 197 F HA 0.155 4.735 4.527 0.088 0.000 0.295 197 F C 2.302 178.267 175.800 0.274 0.000 1.091 197 F CA 0.644 58.753 58.000 0.181 0.000 1.308 197 F CB -0.301 38.815 39.000 0.193 0.000 1.030 197 F HN 0.244 nan 8.300 nan 0.000 0.487 198 W N 1.442 122.923 121.300 0.303 0.000 2.358 198 W HA -0.222 4.491 4.660 0.088 0.000 0.303 198 W C 1.679 178.271 176.519 0.121 0.000 1.208 198 W CA 1.690 59.141 57.345 0.176 0.000 1.274 198 W CB -0.519 28.961 29.460 0.034 0.000 1.138 198 W HN 0.162 nan 8.180 nan 0.000 0.515 199 Q N -0.107 119.645 119.800 -0.080 0.000 2.437 199 Q HA -0.139 4.255 4.340 0.088 0.000 0.210 199 Q C 0.203 176.093 176.000 -0.184 0.000 0.972 199 Q CA 0.657 56.356 55.803 -0.174 0.000 0.903 199 Q CB -0.306 28.438 28.738 0.010 0.000 0.967 199 Q HN -0.006 nan 8.270 nan 0.000 0.486 200 D N 0.955 121.253 120.400 -0.172 0.000 2.336 200 D HA 0.024 4.717 4.640 0.088 0.000 0.249 200 D C -1.712 174.485 176.300 -0.173 0.000 1.213 200 D CA -2.343 51.560 54.000 -0.161 0.000 0.870 200 D CB 1.215 41.898 40.800 -0.195 0.000 1.076 200 D HN -0.032 nan 8.370 nan 0.000 0.483 201 P HA -0.084 nan 4.420 nan 0.000 0.231 201 P C 0.800 178.133 177.300 0.054 0.000 1.158 201 P CA 0.565 63.628 63.100 -0.061 0.000 0.763 201 P CB 0.323 31.978 31.700 -0.075 0.000 0.805 202 R N -1.037 119.469 120.500 0.010 0.000 2.246 202 R HA 0.096 4.489 4.340 0.088 0.000 0.199 202 R C 0.455 176.792 176.300 0.061 0.000 0.984 202 R CA 0.074 56.219 56.100 0.076 0.000 1.015 202 R CB -0.191 30.103 30.300 -0.009 0.000 0.930 202 R HN 0.213 nan 8.270 nan 0.000 0.475 203 N N 1.446 120.070 118.700 -0.127 0.000 2.472 203 N HA -0.002 4.791 4.740 0.088 0.000 0.277 203 N C -0.964 174.257 175.510 -0.482 0.000 1.081 203 N CA 0.211 53.005 53.050 -0.426 0.000 0.973 203 N CB 0.861 38.877 38.487 -0.785 0.000 1.105 203 N HN 0.179 nan 8.380 nan 0.000 0.470 204 H N 2.777 121.300 119.070 -0.913 0.000 2.481 204 H HA 0.350 4.959 4.556 0.088 0.000 0.333 204 H C -1.186 173.637 175.328 -0.842 0.000 1.066 204 H CA -0.480 54.873 56.048 -1.160 0.000 1.209 204 H CB 0.563 29.440 29.762 -1.476 0.000 1.445 204 H HN 0.317 nan 8.280 nan 0.000 0.488 205 F N 4.025 123.583 119.950 -0.654 0.000 2.482 205 F HA 0.450 5.029 4.527 0.088 0.000 0.331 205 F C 0.313 175.917 175.800 -0.326 0.000 1.115 205 F CA -0.839 57.029 58.000 -0.219 0.000 0.955 205 F CB 1.747 40.814 39.000 0.110 0.000 1.136 205 F HN 0.398 nan 8.300 nan 0.000 0.452 206 R N 2.363 122.937 120.500 0.124 0.000 2.533 206 R HA 0.607 5.000 4.340 0.088 0.000 0.288 206 R C -1.945 174.441 176.300 0.144 0.000 1.039 206 R CA -0.484 55.657 56.100 0.068 0.000 0.909 206 R CB 1.606 31.904 30.300 -0.003 0.000 1.195 206 R HN 0.890 nan 8.270 nan 0.000 0.438 207 c N 5.554 124.068 118.600 -0.144 0.000 2.273 207 c HA 0.464 5.087 4.570 0.088 0.000 0.328 207 c C -0.413 173.533 174.090 -0.239 0.000 1.275 207 c CA -0.237 55.783 56.329 -0.515 0.000 1.704 207 c CB 0.498 42.491 42.510 -0.861 0.000 2.326 207 c HN 0.936 nan 8.230 nan 0.000 0.517 208 Q N 4.450 124.172 119.800 -0.130 0.000 2.342 208 Q HA 0.797 5.190 4.340 0.088 0.000 0.267 208 Q C -1.768 174.168 176.000 -0.107 0.000 1.038 208 Q CA -0.777 54.969 55.803 -0.095 0.000 0.832 208 Q CB 1.847 30.540 28.738 -0.075 0.000 1.323 208 Q HN 0.480 nan 8.270 nan 0.000 0.448 209 V N 2.572 122.408 119.914 -0.130 0.000 2.380 209 V HA 0.196 4.369 4.120 0.088 0.000 0.286 209 V C -0.744 175.258 176.094 -0.153 0.000 1.015 209 V CA -0.679 61.531 62.300 -0.150 0.000 0.834 209 V CB 1.257 32.961 31.823 -0.199 0.000 1.009 209 V HN 0.862 nan 8.190 nan 0.000 0.428 210 Q N 4.150 123.855 119.800 -0.159 0.000 2.296 210 Q HA 0.370 4.763 4.340 0.088 0.000 0.263 210 Q C -1.194 174.587 176.000 -0.366 0.000 1.026 210 Q CA 0.176 55.817 55.803 -0.270 0.000 0.912 210 Q CB 0.802 29.373 28.738 -0.279 0.000 1.198 210 Q HN 0.589 nan 8.270 nan 0.000 0.407 211 F N 4.891 124.529 119.950 -0.520 0.000 2.443 211 F HA 0.479 5.061 4.527 0.092 0.000 0.335 211 F C -1.593 173.856 175.800 -0.585 0.000 1.104 211 F CA -0.891 56.837 58.000 -0.453 0.000 1.013 211 F CB 0.869 39.713 39.000 -0.259 0.000 1.136 211 F HN 0.537 nan 8.300 nan 0.000 0.470 212 Y N 5.141 124.880 120.300 -0.936 0.000 2.369 212 Y HA 0.589 5.192 4.550 0.088 0.000 0.337 212 Y C 0.590 175.861 175.900 -1.048 0.000 0.961 212 Y CA -0.187 57.459 58.100 -0.757 0.000 1.186 212 Y CB 1.373 39.456 38.460 -0.628 0.000 1.139 212 Y HN 0.784 nan 8.280 nan 0.000 0.494 213 G N 2.359 110.788 108.800 -0.617 0.000 3.392 213 G HA2 0.491 4.504 3.960 0.088 0.000 0.185 213 G HA3 0.491 4.504 3.960 0.088 0.000 0.185 213 G C -0.583 174.277 174.900 -0.067 0.000 1.206 213 G CA -0.857 44.032 45.100 -0.353 0.000 0.776 213 G HN 0.395 nan 8.290 nan 0.000 0.697 214 L N 1.161 122.372 121.223 -0.019 0.000 2.468 214 L HA 0.483 4.876 4.340 0.088 0.000 0.254 214 L C 0.981 177.839 176.870 -0.020 0.000 1.171 214 L CA -0.593 54.240 54.840 -0.010 0.000 0.809 214 L CB 1.436 43.467 42.059 -0.048 0.000 1.155 214 L HN 0.609 nan 8.230 nan 0.000 0.473 215 S N -1.346 114.352 115.700 -0.003 0.000 2.758 215 S HA 0.163 4.686 4.470 0.088 0.000 0.292 215 S C 0.592 175.187 174.600 -0.009 0.000 1.131 215 S CA -0.693 57.505 58.200 -0.003 0.000 0.997 215 S CB 1.494 64.700 63.200 0.010 0.000 1.111 215 S HN 0.722 nan 8.310 nan 0.000 0.552 216 E N 0.141 120.337 120.200 -0.007 0.000 2.338 216 E HA -0.097 4.306 4.350 0.088 0.000 0.197 216 E C -0.135 176.471 176.600 0.009 0.000 1.007 216 E CA 0.690 57.087 56.400 -0.006 0.000 0.849 216 E CB -0.185 29.512 29.700 -0.004 0.000 0.774 216 E HN 0.565 nan 8.360 nan 0.000 0.506 217 N N 1.851 120.559 118.700 0.014 0.000 2.558 217 N HA 0.114 4.907 4.740 0.088 0.000 0.281 217 N C -1.467 174.065 175.510 0.036 0.000 1.219 217 N CA 0.065 53.128 53.050 0.023 0.000 0.942 217 N CB 0.610 39.107 38.487 0.017 0.000 1.241 217 N HN 0.055 nan 8.380 nan 0.000 0.511 218 D N 0.004 120.434 120.400 0.049 0.000 2.498 218 D HA 0.090 4.783 4.640 0.088 0.000 0.247 218 D C -0.124 176.251 176.300 0.126 0.000 1.070 218 D CA -0.434 53.614 54.000 0.080 0.000 0.842 218 D CB 1.930 42.779 40.800 0.081 0.000 1.361 218 D HN 0.123 nan 8.370 nan 0.000 0.484 219 E N 1.609 121.889 120.200 0.134 0.000 2.384 219 E HA 0.108 4.511 4.350 0.088 0.000 0.266 219 E C -0.951 175.819 176.600 0.282 0.000 1.012 219 E CA -0.353 56.137 56.400 0.150 0.000 0.901 219 E CB 0.959 30.710 29.700 0.086 0.000 0.967 219 E HN 0.399 nan 8.360 nan 0.000 0.435 220 W N 5.011 126.310 121.300 -0.002 0.000 2.802 220 W HA 0.203 4.910 4.660 0.078 0.000 0.331 220 W C -0.991 175.522 176.519 -0.010 0.000 1.021 220 W CA -0.534 56.806 57.345 -0.008 0.000 1.259 220 W CB 1.900 31.356 29.460 -0.008 0.000 1.323 220 W HN 0.511 nan 8.180 nan 0.000 0.432 221 T N 3.120 117.333 114.554 -0.569 0.000 3.069 221 T HA 0.050 4.453 4.350 0.088 0.000 0.252 221 T C 0.592 174.966 174.700 -0.543 0.000 1.053 221 T CA 0.209 62.055 62.100 -0.424 0.000 0.964 221 T CB 0.204 68.897 68.868 -0.290 0.000 1.005 221 T HN 0.241 nan 8.240 nan 0.000 0.532 222 Q N 1.458 120.637 119.800 -1.035 0.000 2.260 222 Q HA 0.202 4.595 4.340 0.088 0.000 0.242 222 Q C 0.749 176.651 176.000 -0.164 0.000 0.932 222 Q CA -0.246 55.193 55.803 -0.606 0.000 0.891 222 Q CB 1.014 29.334 28.738 -0.697 0.000 1.222 222 Q HN 0.039 nan 8.270 nan 0.000 0.453 223 D N 0.804 121.181 120.400 -0.038 0.000 2.269 223 D HA -0.076 4.617 4.640 0.088 0.000 0.208 223 D C 0.250 176.633 176.300 0.138 0.000 0.963 223 D CA 0.555 54.583 54.000 0.047 0.000 0.864 223 D CB 0.541 41.356 40.800 0.026 0.000 0.936 223 D HN 0.442 nan 8.370 nan 0.000 0.505 224 R N -0.262 120.366 120.500 0.215 0.000 2.583 224 R HA 0.612 5.005 4.340 0.088 0.000 0.268 224 R C 0.199 176.683 176.300 0.306 0.000 1.101 224 R CA -0.682 55.559 56.100 0.235 0.000 1.180 224 R CB 0.523 30.959 30.300 0.227 0.000 1.128 224 R HN -0.139 nan 8.270 nan 0.000 0.568 225 A N 1.396 124.296 122.820 0.133 0.000 2.520 225 A HA 0.028 4.401 4.320 0.088 0.000 0.235 225 A C 0.032 177.476 177.584 -0.234 0.000 1.065 225 A CA -0.175 51.867 52.037 0.008 0.000 0.764 225 A CB 0.088 19.071 19.000 -0.028 0.000 1.002 225 A HN 0.753 nan 8.150 nan 0.000 0.502 226 K N 3.255 123.364 120.400 -0.486 0.000 2.436 226 K HA 0.125 4.498 4.320 0.088 0.000 0.282 226 K C -2.106 174.098 176.600 -0.660 0.000 1.044 226 K CA -1.197 54.443 56.287 -1.079 0.000 1.028 226 K CB 0.416 32.527 32.500 -0.648 0.000 0.919 226 K HN 0.424 nan 8.250 nan 0.000 0.474 227 P HA 0.002 nan 4.420 nan 0.000 0.237 227 P C -0.181 177.087 177.300 -0.053 0.000 1.788 227 P CA -0.297 62.632 63.100 -0.285 0.000 1.061 227 P CB -0.178 31.372 31.700 -0.250 0.000 1.967 228 V N -0.271 119.600 119.914 -0.072 0.000 3.036 228 V HA 0.414 4.587 4.120 0.088 0.000 0.308 228 V C 0.540 176.668 176.094 0.056 0.000 1.070 228 V CA -0.453 61.832 62.300 -0.025 0.000 1.056 228 V CB -0.013 31.768 31.823 -0.070 0.000 1.084 228 V HN 0.149 nan 8.190 nan 0.000 0.471 229 T N 4.428 118.963 114.554 -0.033 0.000 2.871 229 T HA 0.369 4.772 4.350 0.088 0.000 0.296 229 T C -0.024 174.633 174.700 -0.072 0.000 0.998 229 T CA 0.521 62.554 62.100 -0.111 0.000 1.162 229 T CB -0.515 68.285 68.868 -0.114 0.000 0.947 229 T HN 1.043 nan 8.240 nan 0.000 0.536 230 Q N 2.087 121.846 119.800 -0.068 0.000 2.687 230 Q HA 0.576 4.969 4.340 0.088 0.000 0.295 230 Q C -1.690 174.249 176.000 -0.102 0.000 0.920 230 Q CA -1.066 54.695 55.803 -0.070 0.000 0.766 230 Q CB 1.135 29.859 28.738 -0.022 0.000 1.467 230 Q HN 0.485 nan 8.270 nan 0.000 0.415 231 I N 1.410 121.915 120.570 -0.109 0.000 2.359 231 I HA 0.537 4.760 4.170 0.088 0.000 0.294 231 I C -0.853 175.203 176.117 -0.102 0.000 0.987 231 I CA -1.211 60.017 61.300 -0.121 0.000 1.225 231 I CB 1.920 39.841 38.000 -0.132 0.000 1.366 231 I HN 0.375 nan 8.210 nan 0.000 0.466 232 V N 5.174 125.023 119.914 -0.109 0.000 2.531 232 V HA 0.552 4.725 4.120 0.088 0.000 0.301 232 V C -0.258 175.773 176.094 -0.104 0.000 1.034 232 V CA -0.390 61.850 62.300 -0.099 0.000 0.865 232 V CB 1.841 33.601 31.823 -0.105 0.000 0.995 232 V HN 0.897 nan 8.190 nan 0.000 0.424 233 S N 3.126 118.773 115.700 -0.089 0.000 2.627 233 S HA 0.997 5.520 4.470 0.088 0.000 0.283 233 S C -0.647 173.914 174.600 -0.065 0.000 1.127 233 S CA -0.403 57.741 58.200 -0.092 0.000 0.863 233 S CB 2.419 65.559 63.200 -0.100 0.000 1.121 233 S HN 1.466 nan 8.310 nan 0.000 0.479 234 A N 0.706 123.484 122.820 -0.071 0.000 2.498 234 A HA 0.901 5.274 4.320 0.088 0.000 0.298 234 A C -0.709 176.865 177.584 -0.017 0.000 1.075 234 A CA -0.791 51.222 52.037 -0.040 0.000 0.714 234 A CB 1.486 20.449 19.000 -0.062 0.000 1.299 234 A HN 1.081 nan 8.150 nan 0.000 0.407 235 E N 0.013 120.233 120.200 0.033 0.000 2.446 235 E HA 0.830 5.233 4.350 0.088 0.000 0.276 235 E C -0.821 175.852 176.600 0.123 0.000 0.969 235 E CA -0.999 55.423 56.400 0.037 0.000 0.800 235 E CB 2.177 31.901 29.700 0.040 0.000 1.341 235 E HN 1.429 nan 8.360 nan 0.000 0.460 236 A N 0.736 123.638 122.820 0.138 0.000 2.574 236 A HA 0.588 4.961 4.320 0.088 0.000 0.297 236 A C -2.218 175.583 177.584 0.361 0.000 1.062 236 A CA -0.846 51.392 52.037 0.334 0.000 0.686 236 A CB 0.833 20.071 19.000 0.397 0.000 1.285 236 A HN 0.566 nan 8.150 nan 0.000 0.403 237 W N 0.987 122.461 121.300 0.290 0.000 2.627 237 W HA 0.578 5.292 4.660 0.089 0.000 0.339 237 W C 0.903 177.365 176.519 -0.095 0.000 1.058 237 W CA 0.302 57.762 57.345 0.191 0.000 1.223 237 W CB 1.743 31.262 29.460 0.098 0.000 1.389 237 W HN 1.099 nan 8.180 nan 0.000 0.541 238 G N 1.832 110.655 108.800 0.038 0.000 2.690 238 G HA2 0.485 4.498 3.960 0.088 0.000 0.239 238 G HA3 0.485 4.498 3.960 0.088 0.000 0.239 238 G C -0.598 173.944 174.900 -0.597 0.000 1.233 238 G CA -0.552 44.122 45.100 -0.709 0.000 0.847 238 G HN 0.582 nan 8.290 nan 0.000 0.588 239 R N -0.633 119.378 120.500 -0.815 0.000 2.594 239 R HA 0.581 4.974 4.340 0.088 0.000 0.265 239 R C 0.290 176.441 176.300 -0.249 0.000 1.070 239 R CA -0.317 55.567 56.100 -0.360 0.000 0.909 239 R CB 1.190 31.373 30.300 -0.195 0.000 1.243 239 R HN 0.510 nan 8.270 nan 0.000 0.455 240 A N 1.492 124.238 122.820 -0.123 0.000 2.066 240 A HA -0.046 4.328 4.320 0.088 0.000 0.218 240 A C 0.526 178.108 177.584 -0.004 0.000 1.157 240 A CA 1.390 53.393 52.037 -0.057 0.000 0.670 240 A CB -0.482 18.493 19.000 -0.042 0.000 0.804 240 A HN 0.889 nan 8.150 nan 0.000 0.453 241 D N 0.000 120.404 120.400 0.007 0.000 6.856 241 D HA 0.000 4.693 4.640 0.088 0.000 0.175 241 D CA 0.000 54.027 54.000 0.045 0.000 0.868 241 D CB 0.000 40.820 40.800 0.034 0.000 0.688 241 D HN 0.000 nan 8.370 nan 0.000 0.683