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 2xfb_1_F DATA FIRST_RESID 1 DATA SEQUENCE YEHVTVIPNT VGVPYKTLVN RPGYSPMVLE MELLSVTLEP TLSLDYITcE DATA SEQUENCE YKTVIPSPYV KccGTAEcKD KNLPDYScKV FTGVYPFMWG GAYcFcDAEN DATA SEQUENCE TQLSEAHVEK SEScKTEFAS AYRAHTASAS AKLRVLYQGN NITVTAYANG DATA SEQUENCE DHAVTVKDAK FIVGPMSSAW TPFDNKIVVY KGDVYNMDYP PFGAGRPGQF DATA SEQUENCE GDIQSRTPES KDVYANTQLV LQRPAAGTVH VPYSQAPSGF KYWLKERGAS DATA SEQUENCE LQHTAPFGcQ IATNPVRAVN cAVGNMPISI DIPEAAFTRV VDAPSLTDMS DATA SEQUENCE cEVPAcTHSS DFGGVAIIKY AASKKGKcAV HSMTNAVTIR EAEIEVEGNS DATA SEQUENCE QLQISFSTAL ASAEFRVQVc STQVHcAAEc HPPKDHIVNY P 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.925 175.900 0.042 0.000 1.272 1 Y CA 0.000 58.079 58.100 -0.036 0.000 1.940 1 Y CB 0.000 38.343 38.460 -0.196 0.000 1.050 2 E N 5.192 125.073 120.200 -0.532 0.000 2.105 2 E HA 0.131 4.481 4.350 0.000 0.000 0.285 2 E C -1.412 174.853 176.600 -0.558 0.000 1.055 2 E CA -0.504 55.648 56.400 -0.413 0.000 0.843 2 E CB 0.445 29.976 29.700 -0.282 0.000 1.067 2 E HN 0.669 nan 8.360 nan 0.000 0.398 3 H N 3.362 122.245 119.070 -0.312 0.000 2.519 3 H HA 0.356 4.912 4.556 0.000 0.000 0.316 3 H C -1.319 173.946 175.328 -0.105 0.000 1.065 3 H CA -0.538 55.427 56.048 -0.138 0.000 1.264 3 H CB 0.780 30.585 29.762 0.073 0.000 1.413 3 H HN 0.177 nan 8.280 nan 0.000 0.465 4 V N 5.669 125.267 119.914 -0.526 0.000 2.448 4 V HA 0.429 4.549 4.120 0.000 0.000 0.295 4 V C 0.169 176.010 176.094 -0.421 0.000 1.025 4 V CA -0.484 61.601 62.300 -0.358 0.000 0.859 4 V CB 1.471 33.166 31.823 -0.214 0.000 0.988 4 V HN 0.942 nan 8.190 nan 0.000 0.431 5 T N 3.683 118.082 114.554 -0.258 0.000 2.841 5 T HA 0.756 5.107 4.350 0.000 0.000 0.296 5 T C -1.671 172.982 174.700 -0.078 0.000 1.166 5 T CA -0.334 61.677 62.100 -0.148 0.000 1.007 5 T CB 2.022 70.850 68.868 -0.067 0.000 1.253 5 T HN 0.339 nan 8.240 nan 0.000 0.511 6 V N 3.665 123.539 119.914 -0.068 0.000 2.577 6 V HA 0.607 4.727 4.120 0.000 0.000 0.303 6 V C -0.240 175.778 176.094 -0.128 0.000 1.042 6 V CA -0.813 61.440 62.300 -0.077 0.000 0.872 6 V CB 1.167 32.950 31.823 -0.068 0.000 0.998 6 V HN 0.843 nan 8.190 nan 0.000 0.423 7 I N 2.973 123.442 120.570 -0.168 0.000 2.603 7 I HA 0.801 4.971 4.170 0.000 0.000 0.300 7 I C -2.762 173.184 176.117 -0.285 0.000 1.017 7 I CA -2.801 58.278 61.300 -0.368 0.000 1.098 7 I CB 2.297 40.020 38.000 -0.462 0.000 1.279 7 I HN 0.340 nan 8.210 nan 0.000 0.437 8 P HA 0.086 nan 4.420 nan 0.000 0.271 8 P C -0.794 176.493 177.300 -0.021 0.000 1.218 8 P CA -0.163 62.867 63.100 -0.116 0.000 0.780 8 P CB 0.367 32.044 31.700 -0.039 0.000 0.901 9 N N 1.722 120.418 118.700 -0.006 0.000 2.971 9 N HA 0.057 4.798 4.740 0.000 0.000 0.294 9 N C -1.083 174.471 175.510 0.075 0.000 1.210 9 N CA 0.282 53.345 53.050 0.021 0.000 1.157 9 N CB -0.857 37.607 38.487 -0.037 0.000 1.450 9 N HN 0.175 nan 8.380 nan 0.000 0.527 10 T N 1.016 115.653 114.554 0.138 0.000 2.881 10 T HA 0.283 4.633 4.350 0.000 0.000 0.291 10 T C -0.164 174.621 174.700 0.143 0.000 0.990 10 T CA -0.584 61.604 62.100 0.147 0.000 0.976 10 T CB 1.426 70.399 68.868 0.174 0.000 0.970 10 T HN -0.095 nan 8.240 nan 0.000 0.438 11 V N 2.539 122.505 119.914 0.087 0.000 2.649 11 V HA 0.568 4.688 4.120 0.000 0.000 0.292 11 V C 1.416 177.527 176.094 0.028 0.000 1.055 11 V CA 0.899 63.233 62.300 0.057 0.000 1.023 11 V CB 1.002 32.849 31.823 0.041 0.000 0.992 11 V HN 1.270 nan 8.190 nan 0.000 0.480 12 G N 3.637 112.440 108.800 0.005 0.000 2.143 12 G HA2 -0.179 3.781 3.960 0.000 0.000 0.249 12 G HA3 -0.179 3.781 3.960 0.000 0.000 0.249 12 G C -0.140 174.722 174.900 -0.063 0.000 0.981 12 G CA 0.030 45.118 45.100 -0.019 0.000 0.665 12 G HN 0.852 nan 8.290 nan 0.000 0.528 13 V N 1.497 121.329 119.914 -0.136 0.000 2.326 13 V HA 0.474 4.594 4.120 0.000 0.000 0.281 13 V C -2.043 173.703 176.094 -0.581 0.000 1.015 13 V CA -1.862 60.237 62.300 -0.335 0.000 0.823 13 V CB 1.832 33.433 31.823 -0.370 0.000 1.009 13 V HN 0.130 nan 8.190 nan 0.000 0.436 14 P HA 0.348 nan 4.420 nan 0.000 0.276 14 P C -1.311 175.807 177.300 -0.304 0.000 1.243 14 P CA -0.067 62.894 63.100 -0.232 0.000 0.768 14 P CB 0.213 31.887 31.700 -0.042 0.000 0.856 15 Y N 1.551 121.912 120.300 0.102 0.000 2.377 15 Y HA 0.412 4.962 4.550 0.000 0.000 0.339 15 Y C 0.884 176.862 175.900 0.130 0.000 1.011 15 Y CA -0.658 57.510 58.100 0.113 0.000 1.093 15 Y CB 1.742 40.263 38.460 0.101 0.000 1.201 15 Y HN 0.052 nan 8.280 nan 0.000 0.455 16 K N 1.954 122.541 120.400 0.311 0.000 2.213 16 K HA 0.420 4.740 4.320 0.000 0.000 0.270 16 K C -0.622 176.159 176.600 0.301 0.000 1.002 16 K CA -0.436 56.016 56.287 0.274 0.000 0.868 16 K CB 2.025 34.689 32.500 0.275 0.000 1.093 16 K HN 0.664 nan 8.250 nan 0.000 0.454 17 T N 2.978 117.659 114.554 0.213 0.000 2.812 17 T HA 0.342 4.692 4.350 0.000 0.000 0.282 17 T C -1.237 173.436 174.700 -0.045 0.000 0.990 17 T CA -0.767 61.434 62.100 0.168 0.000 0.960 17 T CB 0.596 69.630 68.868 0.278 0.000 0.948 17 T HN 0.334 nan 8.240 nan 0.000 0.438 18 L N 7.187 128.304 121.223 -0.176 0.000 2.260 18 L HA 0.594 4.934 4.340 0.000 0.000 0.289 18 L C -0.742 176.038 176.870 -0.151 0.000 1.057 18 L CA -0.192 54.438 54.840 -0.350 0.000 0.811 18 L CB 0.783 42.433 42.059 -0.682 0.000 1.184 18 L HN 0.435 nan 8.230 nan 0.000 0.429 19 V N 5.265 125.043 119.914 -0.226 0.000 2.368 19 V HA 0.314 4.434 4.120 0.000 0.000 0.266 19 V C 0.011 176.114 176.094 0.015 0.000 1.045 19 V CA -0.472 61.741 62.300 -0.146 0.000 0.899 19 V CB 0.888 32.597 31.823 -0.189 0.000 1.006 19 V HN 0.827 nan 8.190 nan 0.000 0.470 20 N N 4.167 122.903 118.700 0.061 0.000 2.706 20 N HA 0.265 5.005 4.740 0.000 0.000 0.240 20 N C -0.245 175.140 175.510 -0.207 0.000 1.039 20 N CA -0.486 52.550 53.050 -0.023 0.000 0.888 20 N CB 0.644 39.141 38.487 0.016 0.000 1.128 20 N HN 0.631 nan 8.380 nan 0.000 0.512 21 R N 3.297 123.526 120.500 -0.453 0.000 2.267 21 R HA 0.346 4.686 4.340 0.000 0.000 0.319 21 R C -2.332 173.796 176.300 -0.287 0.000 1.067 21 R CA -1.644 53.939 56.100 -0.861 0.000 0.936 21 R CB 0.513 29.966 30.300 -1.411 0.000 1.006 21 R HN 0.345 nan 8.270 nan 0.000 0.452 22 P HA 0.026 nan 4.420 nan 0.000 0.263 22 P C 0.212 177.512 177.300 0.000 0.000 1.195 22 P CA 0.821 63.892 63.100 -0.048 0.000 0.762 22 P CB 0.843 32.529 31.700 -0.025 0.000 0.799 23 G N 1.389 110.145 108.800 -0.072 0.000 2.179 23 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 23 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 23 G C -0.434 174.206 174.900 -0.434 0.000 0.977 23 G CA -0.310 44.654 45.100 -0.226 0.000 0.641 23 G HN 0.475 nan 8.290 nan 0.000 0.533 24 Y N 0.300 120.521 120.300 -0.132 0.000 2.462 24 Y HA 0.687 5.237 4.550 0.000 0.000 0.346 24 Y C 0.741 176.617 175.900 -0.040 0.000 0.976 24 Y CA -0.400 57.645 58.100 -0.091 0.000 1.044 24 Y CB 2.019 40.373 38.460 -0.176 0.000 1.230 24 Y HN 0.140 nan 8.280 nan 0.000 0.455 25 S N 3.792 119.574 115.700 0.137 0.000 2.558 25 S HA 0.126 4.596 4.470 0.000 0.000 0.293 25 S C -2.427 172.229 174.600 0.094 0.000 1.292 25 S CA -0.956 57.291 58.200 0.079 0.000 1.063 25 S CB 0.116 63.349 63.200 0.056 0.000 0.831 25 S HN 0.301 nan 8.310 nan 0.000 0.499 26 P HA 0.105 nan 4.420 nan 0.000 0.267 26 P C -0.611 176.691 177.300 0.003 0.000 1.200 26 P CA 0.145 63.258 63.100 0.021 0.000 0.772 26 P CB 0.344 32.042 31.700 -0.003 0.000 0.855 27 M N 2.884 122.470 119.600 -0.023 0.000 2.253 27 M HA 0.355 4.835 4.480 0.000 0.000 0.314 27 M C -1.598 174.637 176.300 -0.108 0.000 1.019 27 M CA -0.896 54.357 55.300 -0.078 0.000 0.932 27 M CB 1.497 34.020 32.600 -0.129 0.000 1.606 27 M HN -0.063 nan 8.290 nan 0.000 0.430 28 V N 6.538 126.403 119.914 -0.081 0.000 2.370 28 V HA 0.450 4.570 4.120 0.000 0.000 0.279 28 V C -0.397 175.684 176.094 -0.021 0.000 1.029 28 V CA -0.545 61.725 62.300 -0.051 0.000 0.870 28 V CB 1.398 33.237 31.823 0.027 0.000 0.984 28 V HN 0.781 nan 8.190 nan 0.000 0.451 29 L N 4.477 125.699 121.223 -0.001 0.000 2.313 29 L HA 0.572 4.912 4.340 0.000 0.000 0.283 29 L C 0.126 177.061 176.870 0.107 0.000 1.013 29 L CA -0.329 54.546 54.840 0.059 0.000 0.816 29 L CB 1.933 44.037 42.059 0.074 0.000 1.236 29 L HN 0.641 nan 8.230 nan 0.000 0.419 30 E N 4.363 124.629 120.200 0.110 0.000 2.174 30 E HA 0.495 4.845 4.350 0.000 0.000 0.282 30 E C -1.205 175.475 176.600 0.134 0.000 0.992 30 E CA -0.516 55.956 56.400 0.120 0.000 0.803 30 E CB 1.084 30.832 29.700 0.079 0.000 1.090 30 E HN 0.505 nan 8.360 nan 0.000 0.396 31 M N 3.639 123.340 119.600 0.169 0.000 2.393 31 M HA 0.351 4.831 4.480 0.000 0.000 0.316 31 M C -0.756 175.645 176.300 0.168 0.000 1.087 31 M CA -0.563 54.842 55.300 0.175 0.000 0.937 31 M CB 2.245 34.977 32.600 0.219 0.000 1.668 31 M HN 0.429 nan 8.290 nan 0.000 0.438 32 E N 3.301 123.565 120.200 0.106 0.000 2.278 32 E HA 0.404 4.754 4.350 0.000 0.000 0.272 32 E C -1.740 174.899 176.600 0.064 0.000 0.890 32 E CA -0.538 55.902 56.400 0.065 0.000 0.770 32 E CB 1.993 31.697 29.700 0.006 0.000 1.212 32 E HN 0.707 nan 8.360 nan 0.000 0.415 33 L N 6.299 127.577 121.223 0.092 0.000 2.385 33 L HA 0.128 4.468 4.340 0.000 0.000 0.281 33 L C 1.369 178.258 176.870 0.032 0.000 1.106 33 L CA -0.016 54.864 54.840 0.065 0.000 0.856 33 L CB 0.470 42.586 42.059 0.095 0.000 1.186 33 L HN 0.707 nan 8.230 nan 0.000 0.453 34 L N 2.309 123.516 121.223 -0.027 0.000 2.109 34 L HA -0.032 4.308 4.340 0.000 0.000 0.207 34 L C 0.802 177.661 176.870 -0.018 0.000 1.086 34 L CA 0.679 55.502 54.840 -0.027 0.000 0.760 34 L CB -0.246 41.782 42.059 -0.050 0.000 0.910 34 L HN 0.768 nan 8.230 nan 0.000 0.437 35 S N -1.950 113.736 115.700 -0.023 0.000 2.543 35 S HA 0.554 5.024 4.470 0.000 0.000 0.274 35 S C -1.030 173.560 174.600 -0.017 0.000 1.149 35 S CA -0.921 57.270 58.200 -0.015 0.000 0.866 35 S CB 2.018 65.204 63.200 -0.024 0.000 1.111 35 S HN -0.218 nan 8.310 nan 0.000 0.457 36 V N 2.345 122.260 119.914 0.002 0.000 2.409 36 V HA 0.573 4.693 4.120 0.000 0.000 0.290 36 V C -0.374 175.733 176.094 0.021 0.000 1.017 36 V CA -0.336 61.969 62.300 0.009 0.000 0.841 36 V CB 1.493 33.332 31.823 0.027 0.000 1.003 36 V HN 1.026 nan 8.190 nan 0.000 0.426 37 T N 6.626 121.186 114.554 0.010 0.000 2.794 37 T HA 0.660 5.010 4.350 0.000 0.000 0.280 37 T C -0.268 174.474 174.700 0.069 0.000 0.987 37 T CA -0.280 61.838 62.100 0.030 0.000 0.993 37 T CB 1.075 69.940 68.868 -0.005 0.000 0.939 37 T HN 0.382 nan 8.240 nan 0.000 0.449 38 L N 3.269 124.554 121.223 0.102 0.000 2.337 38 L HA 0.421 4.761 4.340 0.000 0.000 0.269 38 L C 0.421 177.374 176.870 0.139 0.000 1.018 38 L CA -0.433 54.484 54.840 0.130 0.000 0.876 38 L CB 0.934 43.078 42.059 0.142 0.000 1.236 38 L HN 0.606 nan 8.230 nan 0.000 0.436 39 E N 5.944 126.190 120.200 0.076 0.000 2.035 39 E HA 0.312 4.662 4.350 0.000 0.000 0.271 39 E C -2.342 174.216 176.600 -0.070 0.000 0.953 39 E CA -1.840 54.556 56.400 -0.005 0.000 0.777 39 E CB 1.296 30.995 29.700 -0.001 0.000 1.104 39 E HN 0.217 nan 8.360 nan 0.000 0.408 40 P HA 0.078 nan 4.420 nan 0.000 0.277 40 P C -0.665 176.469 177.300 -0.276 0.000 1.240 40 P CA -0.436 62.530 63.100 -0.223 0.000 0.798 40 P CB 0.975 32.475 31.700 -0.332 0.000 0.979 41 T N 3.061 117.440 114.554 -0.291 0.000 2.779 41 T HA 0.298 4.648 4.350 0.000 0.000 0.296 41 T C 0.359 174.765 174.700 -0.491 0.000 0.938 41 T CA -0.046 61.857 62.100 -0.329 0.000 1.119 41 T CB -0.321 68.402 68.868 -0.242 0.000 0.891 41 T HN 0.179 nan 8.240 nan 0.000 0.526 42 L N 2.643 123.665 121.223 -0.335 0.000 2.322 42 L HA 0.622 4.962 4.340 0.000 0.000 0.279 42 L C 0.507 177.353 176.870 -0.041 0.000 1.036 42 L CA -0.717 53.962 54.840 -0.268 0.000 0.807 42 L CB 1.742 43.506 42.059 -0.492 0.000 1.226 42 L HN 0.522 nan 8.230 nan 0.000 0.433 43 S N 3.108 118.887 115.700 0.131 0.000 2.774 43 S HA 0.380 4.850 4.470 0.000 0.000 0.297 43 S C -0.794 173.958 174.600 0.253 0.000 1.143 43 S CA -0.633 57.688 58.200 0.203 0.000 1.090 43 S CB 0.839 64.177 63.200 0.230 0.000 1.019 43 S HN 0.449 nan 8.310 nan 0.000 0.482 44 L N 5.030 126.384 121.223 0.218 0.000 2.500 44 L HA 0.318 4.658 4.340 0.000 0.000 0.272 44 L C 0.770 177.614 176.870 -0.042 0.000 1.149 44 L CA 0.823 55.644 54.840 -0.031 0.000 0.897 44 L CB 0.473 42.486 42.059 -0.077 0.000 1.178 44 L HN 0.642 nan 8.230 nan 0.000 0.473 45 D N 3.458 123.795 120.400 -0.105 0.000 2.202 45 D HA 0.062 4.702 4.640 0.000 0.000 0.214 45 D C -0.583 175.781 176.300 0.106 0.000 0.967 45 D CA 1.748 55.768 54.000 0.034 0.000 0.871 45 D CB 0.194 41.076 40.800 0.137 0.000 1.020 45 D HN 0.611 nan 8.370 nan 0.000 0.474 46 Y N -1.443 118.808 120.300 -0.083 0.000 2.779 46 Y HA 0.441 4.991 4.550 0.000 0.000 0.340 46 Y C -1.538 174.288 175.900 -0.124 0.000 1.252 46 Y CA -1.872 56.213 58.100 -0.024 0.000 1.072 46 Y CB 0.431 39.023 38.460 0.222 0.000 1.343 46 Y HN -0.167 nan 8.280 nan 0.000 0.450 47 I N -0.444 120.216 120.570 0.150 0.000 2.693 47 I HA 0.926 5.096 4.170 0.000 0.000 0.303 47 I C -0.519 175.676 176.117 0.130 0.000 1.025 47 I CA -0.678 60.660 61.300 0.063 0.000 1.086 47 I CB 2.239 40.266 38.000 0.044 0.000 1.268 47 I HN 0.818 nan 8.210 nan 0.000 0.440 48 T N 3.575 118.115 114.554 -0.024 0.000 2.906 48 T HA 0.843 5.194 4.350 0.000 0.000 0.295 48 T C -0.765 173.701 174.700 -0.390 0.000 1.061 48 T CA -0.187 61.801 62.100 -0.186 0.000 1.000 48 T CB 0.972 69.614 68.868 -0.376 0.000 1.103 48 T HN 1.161 nan 8.240 nan 0.000 0.486 49 c N 1.415 119.730 118.600 -0.475 0.000 3.266 49 c HA 0.705 5.275 4.570 0.000 0.000 0.369 49 c C -0.362 173.543 174.090 -0.308 0.000 1.580 49 c CA -1.098 54.723 56.329 -0.845 0.000 1.165 49 c CB 0.662 42.915 42.510 -0.428 0.000 1.835 49 c HN 0.950 nan 8.230 nan 0.000 0.433 50 E N 0.607 120.738 120.200 -0.115 0.000 2.360 50 E HA 0.420 4.770 4.350 0.000 0.000 0.269 50 E C -0.787 175.805 176.600 -0.013 0.000 1.022 50 E CA -0.098 56.323 56.400 0.036 0.000 0.887 50 E CB 0.510 30.256 29.700 0.076 0.000 0.990 50 E HN 0.594 nan 8.360 nan 0.000 0.426 51 Y N 2.387 122.704 120.300 0.027 0.000 2.326 51 Y HA 0.470 5.020 4.550 0.000 0.000 0.324 51 Y C -0.308 175.591 175.900 -0.001 0.000 1.291 51 Y CA -0.972 57.122 58.100 -0.009 0.000 1.348 51 Y CB 0.615 39.059 38.460 -0.028 0.000 1.294 51 Y HN 0.270 nan 8.280 nan 0.000 0.525 52 K N 0.115 120.672 120.400 0.262 0.000 2.385 52 K HA 0.507 4.827 4.320 0.000 0.000 0.248 52 K C -1.490 175.204 176.600 0.156 0.000 0.955 52 K CA -0.792 55.586 56.287 0.152 0.000 0.816 52 K CB 1.930 34.463 32.500 0.055 0.000 1.250 52 K HN 0.892 nan 8.250 nan 0.000 0.434 53 T N 2.233 116.774 114.554 -0.021 0.000 2.821 53 T HA 0.220 4.570 4.350 0.000 0.000 0.307 53 T C -0.589 173.969 174.700 -0.237 0.000 1.034 53 T CA -0.565 61.430 62.100 -0.175 0.000 0.953 53 T CB 0.852 69.575 68.868 -0.241 0.000 0.968 53 T HN 0.255 nan 8.240 nan 0.000 0.462 54 V N 5.924 125.621 119.914 -0.361 0.000 2.405 54 V HA 0.318 4.438 4.120 0.000 0.000 0.264 54 V C 0.096 176.015 176.094 -0.291 0.000 1.048 54 V CA -0.266 61.815 62.300 -0.365 0.000 0.966 54 V CB -0.193 31.295 31.823 -0.558 0.000 1.015 54 V HN 0.769 nan 8.190 nan 0.000 0.477 55 I N 8.221 128.689 120.570 -0.171 0.000 2.420 55 I HA 0.398 4.568 4.170 0.000 0.000 0.282 55 I C -1.667 174.427 176.117 -0.038 0.000 1.019 55 I CA -1.457 59.774 61.300 -0.115 0.000 1.130 55 I CB 1.658 39.571 38.000 -0.145 0.000 1.262 55 I HN 0.498 nan 8.210 nan 0.000 0.454 56 P HA 0.280 nan 4.420 nan 0.000 0.279 56 P C -0.265 177.055 177.300 0.034 0.000 1.282 56 P CA -0.514 62.603 63.100 0.028 0.000 0.788 56 P CB 0.537 32.269 31.700 0.053 0.000 1.139 57 S N 1.567 117.293 115.700 0.042 0.000 2.537 57 S HA 0.163 4.633 4.470 0.000 0.000 0.286 57 S C -1.822 172.820 174.600 0.071 0.000 1.299 57 S CA -0.466 57.761 58.200 0.046 0.000 1.067 57 S CB -0.744 62.481 63.200 0.043 0.000 0.864 57 S HN 0.404 nan 8.310 nan 0.000 0.494 58 P HA 0.042 nan 4.420 nan 0.000 0.271 58 P C -0.950 176.440 177.300 0.150 0.000 1.216 58 P CA -0.354 62.806 63.100 0.100 0.000 0.776 58 P CB 0.300 32.044 31.700 0.074 0.000 0.881 59 Y N 3.644 123.975 120.300 0.052 0.000 2.613 59 Y HA 0.216 4.766 4.550 0.000 0.000 0.354 59 Y C -0.422 175.529 175.900 0.086 0.000 1.063 59 Y CA -0.718 57.421 58.100 0.065 0.000 1.384 59 Y CB -0.131 38.365 38.460 0.060 0.000 1.199 59 Y HN 0.023 nan 8.280 nan 0.000 0.517 60 V N 7.853 127.678 119.914 -0.148 0.000 2.339 60 V HA 0.129 4.249 4.120 0.000 0.000 0.261 60 V C 0.205 176.113 176.094 -0.310 0.000 1.058 60 V CA -0.698 61.520 62.300 -0.136 0.000 0.897 60 V CB 0.291 32.137 31.823 0.038 0.000 1.052 60 V HN 0.570 nan 8.190 nan 0.000 0.480 61 K N 4.532 124.622 120.400 -0.516 0.000 2.250 61 K HA 0.289 4.609 4.320 0.000 0.000 0.285 61 K C -0.431 176.076 176.600 -0.156 0.000 1.097 61 K CA -0.492 55.523 56.287 -0.453 0.000 0.913 61 K CB 0.177 32.410 32.500 -0.444 0.000 1.179 61 K HN 0.721 nan 8.250 nan 0.000 0.462 62 c N 3.176 121.713 118.600 -0.104 0.000 2.585 62 c HA 0.092 4.662 4.570 0.000 0.000 0.406 62 c C 1.113 175.193 174.090 -0.016 0.000 1.312 62 c CA -0.692 55.598 56.329 -0.064 0.000 1.924 62 c CB -0.915 41.516 42.510 -0.132 0.000 2.578 62 c HN 1.077 nan 8.230 nan 0.000 0.580 63 c N 2.782 121.392 118.600 0.017 0.000 4.397 63 c HA -0.024 4.546 4.570 0.000 0.000 0.291 63 c C 0.949 175.058 174.090 0.031 0.000 1.408 63 c CA 0.846 57.202 56.329 0.045 0.000 1.971 63 c CB -2.714 39.856 42.510 0.101 0.000 1.258 63 c HN 1.338 nan 8.230 nan 0.000 0.795 64 G N -1.426 107.382 108.800 0.013 0.000 2.649 64 G HA2 0.673 4.634 3.960 0.000 0.000 0.290 64 G HA3 0.673 4.634 3.960 0.000 0.000 0.290 64 G C -1.102 173.805 174.900 0.011 0.000 1.426 64 G CA 0.183 45.294 45.100 0.019 0.000 0.794 64 G HN 0.222 nan 8.290 nan 0.000 0.483 65 T N 0.921 115.492 114.554 0.028 0.000 2.756 65 T HA 0.655 5.005 4.350 0.000 0.000 0.290 65 T C 0.513 175.248 174.700 0.060 0.000 0.985 65 T CA 0.120 62.238 62.100 0.030 0.000 0.955 65 T CB 1.262 70.145 68.868 0.026 0.000 0.930 65 T HN 0.979 nan 8.240 nan 0.000 0.451 66 A N 3.576 126.436 122.820 0.066 0.000 2.351 66 A HA 0.567 4.887 4.320 0.000 0.000 0.257 66 A C 0.098 177.745 177.584 0.105 0.000 1.087 66 A CA -0.565 51.569 52.037 0.161 0.000 0.798 66 A CB 0.374 19.490 19.000 0.193 0.000 1.033 66 A HN 0.828 nan 8.150 nan 0.000 0.488 67 E N 0.273 120.542 120.200 0.114 0.000 2.199 67 E HA 0.349 4.699 4.350 0.000 0.000 0.265 67 E C -1.387 175.247 176.600 0.056 0.000 0.882 67 E CA -0.553 55.883 56.400 0.060 0.000 0.759 67 E CB 1.704 31.431 29.700 0.045 0.000 1.148 67 E HN 0.644 nan 8.360 nan 0.000 0.412 68 c N 3.545 122.167 118.600 0.037 0.000 2.527 68 c HA 0.260 4.830 4.570 0.000 0.000 0.396 68 c C 0.088 174.212 174.090 0.057 0.000 1.289 68 c CA -0.410 55.951 56.329 0.053 0.000 2.047 68 c CB -0.689 41.835 42.510 0.024 0.000 2.568 68 c HN 0.659 nan 8.230 nan 0.000 0.573 69 K N 2.469 122.917 120.400 0.080 0.000 2.316 69 K HA 0.406 4.726 4.320 0.000 0.000 0.251 69 K C -1.137 175.486 176.600 0.037 0.000 0.934 69 K CA -0.566 55.741 56.287 0.035 0.000 0.802 69 K CB 1.260 33.754 32.500 -0.011 0.000 1.171 69 K HN 0.463 nan 8.250 nan 0.000 0.426 70 D N 2.984 123.381 120.400 -0.004 0.000 2.363 70 D HA 0.062 4.702 4.640 0.000 0.000 0.263 70 D C -0.751 175.423 176.300 -0.210 0.000 1.258 70 D CA 0.429 54.406 54.000 -0.038 0.000 0.907 70 D CB 0.813 41.605 40.800 -0.014 0.000 1.107 70 D HN 0.309 nan 8.370 nan 0.000 0.495 71 K N 2.131 122.217 120.400 -0.524 0.000 2.235 71 K HA 0.165 4.485 4.320 0.000 0.000 0.266 71 K C 0.042 176.354 176.600 -0.479 0.000 0.980 71 K CA -0.799 55.081 56.287 -0.678 0.000 0.849 71 K CB 1.189 32.971 32.500 -1.197 0.000 1.098 71 K HN 0.086 nan 8.250 nan 0.000 0.445 72 N N 4.229 122.761 118.700 -0.280 0.000 2.971 72 N HA 0.109 4.849 4.740 0.000 0.000 0.294 72 N C -1.386 174.022 175.510 -0.170 0.000 1.210 72 N CA 0.175 53.126 53.050 -0.165 0.000 1.157 72 N CB -0.239 38.185 38.487 -0.106 0.000 1.450 72 N HN 0.405 nan 8.380 nan 0.000 0.527 73 L N 1.948 123.073 121.223 -0.164 0.000 2.388 73 L HA 0.603 4.943 4.340 0.000 0.000 0.264 73 L C -2.183 174.684 176.870 -0.005 0.000 0.998 73 L CA -2.345 52.412 54.840 -0.137 0.000 0.817 73 L CB 2.305 44.192 42.059 -0.286 0.000 1.338 73 L HN 0.221 nan 8.230 nan 0.000 0.414 74 P HA 0.100 nan 4.420 nan 0.000 0.271 74 P C -0.647 176.648 177.300 -0.008 0.000 1.220 74 P CA 0.117 63.194 63.100 -0.037 0.000 0.768 74 P CB 0.370 32.022 31.700 -0.081 0.000 0.848 75 D N 0.368 120.731 120.400 -0.063 0.000 2.751 75 D HA -0.250 4.390 4.640 0.000 0.000 0.233 75 D C -0.418 175.883 176.300 0.002 0.000 1.149 75 D CA 0.720 54.679 54.000 -0.069 0.000 0.682 75 D CB -1.580 39.130 40.800 -0.149 0.000 1.068 75 D HN 0.437 nan 8.370 nan 0.000 0.429 76 Y N 0.858 121.135 120.300 -0.039 0.000 2.650 76 Y HA 0.203 4.753 4.550 0.000 0.000 0.331 76 Y C 0.167 176.052 175.900 -0.025 0.000 1.165 76 Y CA 0.300 58.392 58.100 -0.014 0.000 1.473 76 Y CB 0.514 38.955 38.460 -0.031 0.000 1.224 76 Y HN -0.126 nan 8.280 nan 0.000 0.533 77 S N 5.615 120.905 115.700 -0.684 0.000 2.532 77 S HA 0.562 5.032 4.470 0.000 0.000 0.299 77 S C -1.410 172.782 174.600 -0.681 0.000 1.105 77 S CA -0.741 57.156 58.200 -0.505 0.000 1.018 77 S CB 1.315 64.359 63.200 -0.260 0.000 1.021 77 S HN 0.767 nan 8.310 nan 0.000 0.483 78 c N 3.607 121.942 118.600 -0.442 0.000 2.608 78 c HA 0.774 5.344 4.570 0.000 0.000 0.325 78 c C -1.146 172.824 174.090 -0.199 0.000 1.147 78 c CA -0.483 55.674 56.329 -0.287 0.000 1.359 78 c CB 0.723 43.139 42.510 -0.157 0.000 1.912 78 c HN 1.015 nan 8.230 nan 0.000 0.466 79 K N 4.193 124.449 120.400 -0.240 0.000 2.535 79 K HA 0.659 4.979 4.320 0.000 0.000 0.251 79 K C -1.612 174.619 176.600 -0.615 0.000 0.942 79 K CA -0.473 55.544 56.287 -0.449 0.000 0.798 79 K CB 2.051 34.207 32.500 -0.574 0.000 1.267 79 K HN 0.506 nan 8.250 nan 0.000 0.434 80 V N 5.065 124.661 119.914 -0.530 0.000 2.350 80 V HA 0.424 4.544 4.120 0.000 0.000 0.276 80 V C -0.862 174.959 176.094 -0.455 0.000 1.028 80 V CA -0.567 61.516 62.300 -0.361 0.000 0.860 80 V CB 0.429 32.172 31.823 -0.133 0.000 0.990 80 V HN 0.530 nan 8.190 nan 0.000 0.453 81 F N 3.136 123.092 119.950 0.010 0.000 2.404 81 F HA 0.515 5.042 4.527 0.000 0.000 0.354 81 F C 1.031 176.839 175.800 0.012 0.000 1.122 81 F CA -0.635 57.371 58.000 0.010 0.000 1.080 81 F CB 1.441 40.447 39.000 0.009 0.000 1.131 81 F HN 0.528 nan 8.300 nan 0.000 0.471 82 T N -1.155 113.497 114.554 0.163 0.000 2.918 82 T HA 0.547 4.897 4.350 0.000 0.000 0.283 82 T C 0.932 175.695 174.700 0.104 0.000 1.001 82 T CA -0.214 61.947 62.100 0.100 0.000 1.041 82 T CB 1.448 70.352 68.868 0.061 0.000 1.028 82 T HN 1.237 nan 8.240 nan 0.000 0.511 83 G N 0.304 109.150 108.800 0.076 0.000 2.198 83 G HA2 -0.157 3.803 3.960 0.000 0.000 0.257 83 G HA3 -0.157 3.803 3.960 0.000 0.000 0.257 83 G C 0.084 175.038 174.900 0.090 0.000 1.042 83 G CA 0.020 45.161 45.100 0.068 0.000 0.791 83 G HN 1.832 nan 8.290 nan 0.000 0.502 84 V N -2.867 117.109 119.914 0.105 0.000 2.686 84 V HA 0.778 4.898 4.120 0.000 0.000 0.295 84 V C 0.045 176.235 176.094 0.160 0.000 1.057 84 V CA -1.129 61.241 62.300 0.117 0.000 1.012 84 V CB 1.741 33.624 31.823 0.100 0.000 1.006 84 V HN 0.745 nan 8.190 nan 0.000 0.477 85 Y N 5.693 125.988 120.300 -0.008 0.000 2.513 85 Y HA 0.540 5.090 4.550 0.000 0.000 0.341 85 Y C -2.662 173.166 175.900 -0.120 0.000 1.075 85 Y CA -2.288 55.761 58.100 -0.085 0.000 1.190 85 Y CB 1.341 39.749 38.460 -0.087 0.000 1.111 85 Y HN 0.693 nan 8.280 nan 0.000 0.644 86 P HA 0.285 nan 4.420 nan 0.000 0.277 86 P C -1.034 176.081 177.300 -0.308 0.000 1.240 86 P CA 0.175 63.206 63.100 -0.115 0.000 0.798 86 P CB 1.363 33.043 31.700 -0.033 0.000 0.979 87 F N 0.646 120.562 119.950 -0.057 0.000 2.522 87 F HA 0.526 5.053 4.527 0.000 0.000 0.324 87 F C 0.952 176.747 175.800 -0.009 0.000 1.077 87 F CA -0.711 57.262 58.000 -0.045 0.000 0.944 87 F CB 1.856 40.841 39.000 -0.025 0.000 1.175 87 F HN 0.098 nan 8.300 nan 0.000 0.468 88 M N 0.781 120.506 119.600 0.208 0.000 2.861 88 M HA 0.185 4.665 4.480 0.000 0.000 0.294 88 M C 0.446 176.865 176.300 0.198 0.000 1.185 88 M CA -0.727 54.682 55.300 0.182 0.000 0.809 88 M CB 1.579 34.286 32.600 0.177 0.000 1.722 88 M HN 0.863 nan 8.290 nan 0.000 0.496 89 W N 0.801 122.145 121.300 0.072 0.000 2.318 89 W HA -0.079 4.581 4.660 0.000 0.000 0.313 89 W C 1.237 177.798 176.519 0.070 0.000 1.221 89 W CA 2.014 59.393 57.345 0.056 0.000 1.266 89 W CB -0.564 28.917 29.460 0.036 0.000 1.150 89 W HN 0.584 nan 8.180 nan 0.000 0.496 90 G N -0.045 108.254 108.800 -0.834 0.000 3.383 90 G HA2 0.437 4.397 3.960 0.000 0.000 0.251 90 G HA3 0.437 4.397 3.960 0.000 0.000 0.251 90 G C 0.407 175.076 174.900 -0.386 0.000 1.203 90 G CA 0.220 44.684 45.100 -1.061 0.000 0.852 90 G HN 0.881 nan 8.290 nan 0.000 0.531 91 G N -1.045 107.678 108.800 -0.130 0.000 2.352 91 G HA2 0.431 4.391 3.960 0.000 0.000 0.324 91 G HA3 0.431 4.391 3.960 0.000 0.000 0.324 91 G C -0.001 174.967 174.900 0.113 0.000 1.249 91 G CA -0.311 44.845 45.100 0.093 0.000 1.053 91 G HN 1.225 nan 8.290 nan 0.000 0.492 92 A N -0.900 121.855 122.820 -0.107 0.000 2.520 92 A HA 0.506 4.826 4.320 0.000 0.000 0.245 92 A C 0.754 178.152 177.584 -0.310 0.000 1.072 92 A CA 1.126 52.793 52.037 -0.617 0.000 0.761 92 A CB 0.226 18.691 19.000 -0.893 0.000 1.004 92 A HN 1.849 nan 8.150 nan 0.000 0.499 93 Y N 1.934 121.986 120.300 -0.413 0.000 2.314 93 Y HA 0.000 4.550 4.550 0.000 0.000 0.293 93 Y C 0.848 176.629 175.900 -0.200 0.000 1.129 93 Y CA 0.478 58.443 58.100 -0.224 0.000 1.201 93 Y CB -0.008 38.352 38.460 -0.166 0.000 0.999 93 Y HN 0.574 nan 8.280 nan 0.000 0.541 94 c N 0.693 119.074 118.600 -0.364 0.000 2.358 94 c HA 0.184 4.754 4.570 0.000 0.000 0.342 94 c C 1.538 175.536 174.090 -0.153 0.000 1.234 94 c CA -1.122 55.036 56.329 -0.285 0.000 1.969 94 c CB 0.034 42.428 42.510 -0.194 0.000 2.346 94 c HN 0.584 nan 8.230 nan 0.000 0.525 95 F N 1.578 121.426 119.950 -0.170 0.000 2.206 95 F HA 0.076 4.603 4.527 0.000 0.000 0.298 95 F C 1.315 177.110 175.800 -0.008 0.000 1.090 95 F CA 0.591 58.540 58.000 -0.086 0.000 1.323 95 F CB -0.170 38.780 39.000 -0.082 0.000 1.028 95 F HN 0.484 nan 8.300 nan 0.000 0.492 96 c N 2.747 121.249 118.600 -0.163 0.000 2.536 96 c HA 0.097 4.667 4.570 0.000 0.000 0.396 96 c C 1.626 175.717 174.090 0.002 0.000 1.279 96 c CA -0.782 55.429 56.329 -0.197 0.000 2.148 96 c CB 0.574 43.058 42.510 -0.044 0.000 2.584 96 c HN 0.481 nan 8.230 nan 0.000 0.579 97 D N 0.876 121.228 120.400 -0.079 0.000 2.120 97 D HA 0.057 4.697 4.640 0.000 0.000 0.202 97 D C 0.927 177.180 176.300 -0.078 0.000 0.972 97 D CA 1.271 55.189 54.000 -0.136 0.000 0.837 97 D CB 0.049 40.704 40.800 -0.241 0.000 0.989 97 D HN 0.706 nan 8.370 nan 0.000 0.469 98 A N -0.276 122.512 122.820 -0.054 0.000 2.344 98 A HA 0.495 4.815 4.320 0.000 0.000 0.307 98 A C -0.009 177.579 177.584 0.007 0.000 1.151 98 A CA -0.351 51.674 52.037 -0.020 0.000 0.842 98 A CB 1.143 20.120 19.000 -0.038 0.000 1.350 98 A HN 0.115 nan 8.150 nan 0.000 0.459 99 E N -0.759 119.450 120.200 0.016 0.000 2.868 99 E HA -0.147 4.203 4.350 0.000 0.000 0.278 99 E C -0.681 175.934 176.600 0.025 0.000 1.009 99 E CA 0.592 57.004 56.400 0.020 0.000 0.856 99 E CB -1.373 28.335 29.700 0.015 0.000 1.428 99 E HN 0.597 nan 8.360 nan 0.000 0.423 100 N N 1.081 119.803 118.700 0.037 0.000 2.399 100 N HA 0.307 5.047 4.740 0.000 0.000 0.295 100 N C -0.157 175.373 175.510 0.032 0.000 1.048 100 N CA 0.005 53.072 53.050 0.028 0.000 0.886 100 N CB 1.742 40.253 38.487 0.040 0.000 1.185 100 N HN 0.139 nan 8.380 nan 0.000 0.487 101 T N -1.718 112.838 114.554 0.003 0.000 2.887 101 T HA 0.390 4.740 4.350 0.000 0.000 0.288 101 T C -0.506 174.195 174.700 0.002 0.000 1.021 101 T CA -0.910 61.201 62.100 0.019 0.000 1.000 101 T CB 2.315 71.187 68.868 0.006 0.000 1.034 101 T HN 0.367 nan 8.240 nan 0.000 0.467 102 Q N 2.011 121.861 119.800 0.083 0.000 2.333 102 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 102 Q C -1.512 174.572 176.000 0.139 0.000 1.007 102 Q CA -0.897 54.970 55.803 0.107 0.000 0.810 102 Q CB 1.621 30.460 28.738 0.167 0.000 1.264 102 Q HN 0.803 nan 8.270 nan 0.000 0.452 103 L N 3.355 124.642 121.223 0.106 0.000 2.255 103 L HA 0.397 4.737 4.340 0.000 0.000 0.289 103 L C -0.893 176.056 176.870 0.131 0.000 1.046 103 L CA 0.009 54.915 54.840 0.110 0.000 0.816 103 L CB 1.254 43.439 42.059 0.209 0.000 1.197 103 L HN 0.527 nan 8.230 nan 0.000 0.427 104 S N 4.432 120.199 115.700 0.112 0.000 2.475 104 S HA 0.380 4.850 4.470 0.000 0.000 0.281 104 S C -0.531 174.079 174.600 0.017 0.000 1.198 104 S CA -0.438 57.837 58.200 0.126 0.000 1.063 104 S CB 1.042 64.417 63.200 0.292 0.000 0.972 104 S HN 0.673 nan 8.310 nan 0.000 0.486 105 E N 1.394 121.595 120.200 0.002 0.000 2.272 105 E HA 0.715 5.065 4.350 0.000 0.000 0.269 105 E C -1.322 175.226 176.600 -0.085 0.000 0.877 105 E CA -0.674 55.692 56.400 -0.058 0.000 0.755 105 E CB 1.558 31.293 29.700 0.058 0.000 1.192 105 E HN 0.697 nan 8.360 nan 0.000 0.422 106 A N 3.622 126.333 122.820 -0.181 0.000 2.589 106 A HA 0.579 4.899 4.320 0.000 0.000 0.296 106 A C -1.667 175.864 177.584 -0.088 0.000 1.062 106 A CA -0.737 51.200 52.037 -0.166 0.000 0.686 106 A CB 1.378 20.223 19.000 -0.258 0.000 1.282 106 A HN 0.762 nan 8.150 nan 0.000 0.404 107 H N -0.685 118.331 119.070 -0.090 0.000 3.008 107 H HA 0.798 5.354 4.556 0.000 0.000 0.354 107 H C -2.003 173.280 175.328 -0.075 0.000 1.252 107 H CA -0.887 55.144 56.048 -0.029 0.000 1.117 107 H CB 1.146 30.978 29.762 0.116 0.000 1.857 107 H HN 0.561 nan 8.280 nan 0.000 0.547 108 V N 1.374 121.287 119.914 -0.002 0.000 2.667 108 V HA 0.393 4.513 4.120 0.000 0.000 0.308 108 V C -0.005 176.109 176.094 0.033 0.000 1.048 108 V CA -0.462 61.783 62.300 -0.092 0.000 0.928 108 V CB 1.595 33.298 31.823 -0.199 0.000 1.004 108 V HN 0.966 nan 8.190 nan 0.000 0.444 109 E N 2.018 122.236 120.200 0.029 0.000 2.454 109 E HA 0.495 4.845 4.350 0.000 0.000 0.279 109 E C -1.427 175.204 176.600 0.051 0.000 1.029 109 E CA -1.205 55.228 56.400 0.054 0.000 0.831 109 E CB 1.634 31.383 29.700 0.082 0.000 1.405 109 E HN 0.371 nan 8.360 nan 0.000 0.463 110 K N 0.922 121.343 120.400 0.035 0.000 2.401 110 K HA 0.132 4.452 4.320 0.000 0.000 0.278 110 K C 0.082 176.695 176.600 0.021 0.000 1.018 110 K CA 0.025 56.324 56.287 0.020 0.000 0.981 110 K CB 1.207 33.702 32.500 -0.009 0.000 0.933 110 K HN 0.448 nan 8.250 nan 0.000 0.477 111 S N 1.642 117.353 115.700 0.018 0.000 2.600 111 S HA -0.004 4.466 4.470 0.000 0.000 0.265 111 S C 0.834 175.439 174.600 0.008 0.000 1.325 111 S CA -0.332 57.877 58.200 0.015 0.000 1.002 111 S CB 0.698 63.903 63.200 0.009 0.000 0.921 111 S HN 0.517 nan 8.310 nan 0.000 0.554 112 E N 1.164 121.372 120.200 0.014 0.000 2.204 112 E HA -0.094 4.256 4.350 0.000 0.000 0.195 112 E C 2.081 178.694 176.600 0.022 0.000 0.990 112 E CA 1.434 57.843 56.400 0.014 0.000 0.821 112 E CB -0.208 29.503 29.700 0.019 0.000 0.750 112 E HN 0.692 nan 8.360 nan 0.000 0.477 113 S N -0.504 115.217 115.700 0.035 0.000 2.453 113 S HA -0.123 4.347 4.470 0.000 0.000 0.231 113 S C 1.988 176.626 174.600 0.064 0.000 1.005 113 S CA 0.581 58.820 58.200 0.064 0.000 0.949 113 S CB -0.611 62.641 63.200 0.087 0.000 0.774 113 S HN 0.355 nan 8.310 nan 0.000 0.510 114 c N 2.001 120.605 118.600 0.008 0.000 2.403 114 c HA -0.020 4.550 4.570 0.000 0.000 0.282 114 c C 2.659 176.699 174.090 -0.082 0.000 1.297 114 c CA 0.976 57.280 56.329 -0.042 0.000 1.785 114 c CB -1.123 41.336 42.510 -0.086 0.000 1.963 114 c HN 0.653 nan 8.230 nan 0.000 0.507 115 K N -0.210 120.159 120.400 -0.053 0.000 2.167 115 K HA -0.056 4.264 4.320 0.000 0.000 0.203 115 K C 1.915 178.574 176.600 0.098 0.000 1.052 115 K CA 1.487 57.724 56.287 -0.083 0.000 0.956 115 K CB -0.117 32.357 32.500 -0.043 0.000 0.735 115 K HN 0.496 nan 8.250 nan 0.000 0.451 116 T N 0.337 114.999 114.554 0.181 0.000 2.988 116 T HA 0.062 4.412 4.350 0.000 0.000 0.240 116 T C 0.303 175.206 174.700 0.337 0.000 1.014 116 T CA 0.523 62.764 62.100 0.237 0.000 1.155 116 T CB 0.269 69.227 68.868 0.149 0.000 0.872 116 T HN -0.027 nan 8.240 nan 0.000 0.440 117 E N 1.849 122.251 120.200 0.337 0.000 2.063 117 E HA 0.493 4.843 4.350 0.000 0.000 0.265 117 E C -1.145 175.656 176.600 0.336 0.000 0.919 117 E CA -0.425 56.226 56.400 0.418 0.000 0.756 117 E CB 0.656 30.618 29.700 0.437 0.000 1.120 117 E HN 0.531 nan 8.360 nan 0.000 0.414 118 F N -0.135 119.919 119.950 0.174 0.000 2.693 118 F HA 0.801 5.328 4.527 0.000 0.000 0.309 118 F C -1.564 174.421 175.800 0.308 0.000 1.129 118 F CA -1.323 56.612 58.000 -0.108 0.000 0.948 118 F CB 1.119 40.047 39.000 -0.121 0.000 1.315 118 F HN 0.193 nan 8.300 nan 0.000 0.447 119 A N 1.544 124.509 122.820 0.241 0.000 2.355 119 A HA 0.785 5.105 4.320 0.000 0.000 0.317 119 A C -1.141 176.521 177.584 0.130 0.000 1.094 119 A CA -0.770 51.448 52.037 0.303 0.000 0.764 119 A CB 1.277 20.524 19.000 0.412 0.000 1.230 119 A HN 0.774 nan 8.150 nan 0.000 0.448 120 S N 0.949 116.678 115.700 0.048 0.000 2.451 120 S HA 0.637 5.107 4.470 0.000 0.000 0.301 120 S C 0.040 174.382 174.600 -0.429 0.000 1.116 120 S CA -0.272 57.808 58.200 -0.199 0.000 1.093 120 S CB 1.551 64.610 63.200 -0.235 0.000 1.017 120 S HN 1.253 nan 8.310 nan 0.000 0.482 121 A N 3.444 125.796 122.820 -0.781 0.000 2.260 121 A HA 0.667 4.987 4.320 0.000 0.000 0.312 121 A C -1.178 175.912 177.584 -0.824 0.000 1.321 121 A CA -0.358 51.016 52.037 -1.106 0.000 0.928 121 A CB -0.140 17.579 19.000 -2.136 0.000 1.158 121 A HN 0.742 nan 8.150 nan 0.000 0.542 122 Y N 0.876 121.051 120.300 -0.210 0.000 2.468 122 Y HA 0.505 5.055 4.550 0.000 0.000 0.342 122 Y C 0.780 176.780 175.900 0.166 0.000 1.021 122 Y CA -0.660 57.431 58.100 -0.014 0.000 1.079 122 Y CB 1.704 40.138 38.460 -0.045 0.000 1.226 122 Y HN 0.577 nan 8.280 nan 0.000 0.460 123 R N 1.938 122.634 120.500 0.326 0.000 2.204 123 R HA 0.637 4.977 4.340 0.000 0.000 0.341 123 R C -0.841 175.553 176.300 0.156 0.000 1.035 123 R CA -0.577 55.688 56.100 0.274 0.000 0.887 123 R CB 0.746 31.216 30.300 0.284 0.000 1.114 123 R HN 0.720 nan 8.270 nan 0.000 0.473 124 A N 4.947 127.815 122.820 0.081 0.000 2.274 124 A HA 0.407 4.727 4.320 0.000 0.000 0.309 124 A C -0.509 177.060 177.584 -0.025 0.000 1.226 124 A CA -0.531 51.440 52.037 -0.109 0.000 0.853 124 A CB 0.439 19.364 19.000 -0.126 0.000 1.146 124 A HN 0.870 nan 8.150 nan 0.000 0.518 125 H N -0.587 118.468 119.070 -0.026 0.000 3.016 125 H HA 0.478 5.034 4.556 0.000 0.000 0.362 125 H C -0.540 174.774 175.328 -0.023 0.000 1.233 125 H CA -0.326 55.713 56.048 -0.015 0.000 1.124 125 H CB 0.098 29.856 29.762 -0.006 0.000 1.850 125 H HN 0.539 nan 8.280 nan 0.000 0.549 126 T N 0.631 115.256 114.554 0.119 0.000 2.181 126 T HA -0.094 4.256 4.350 0.000 0.000 0.548 126 T C 0.589 175.293 174.700 0.007 0.000 0.864 126 T CA 0.917 63.052 62.100 0.059 0.000 3.091 126 T CB -1.587 67.324 68.868 0.072 0.000 1.584 126 T HN 0.859 nan 8.240 nan 0.000 0.354 127 A N 3.229 126.052 122.820 0.005 0.000 2.425 127 A HA 0.534 4.854 4.320 0.000 0.000 0.249 127 A C 0.811 178.404 177.584 0.015 0.000 1.084 127 A CA -0.301 51.738 52.037 0.003 0.000 0.781 127 A CB 0.608 19.635 19.000 0.044 0.000 1.019 127 A HN 0.675 nan 8.150 nan 0.000 0.490 128 S N 0.948 116.659 115.700 0.019 0.000 2.430 128 S HA 0.516 4.986 4.470 0.000 0.000 0.289 128 S C 0.333 175.030 174.600 0.161 0.000 1.143 128 S CA -0.107 58.110 58.200 0.028 0.000 1.067 128 S CB 0.394 63.584 63.200 -0.017 0.000 0.964 128 S HN 1.149 nan 8.310 nan 0.000 0.485 129 A N 3.723 126.655 122.820 0.188 0.000 2.320 129 A HA 0.646 4.966 4.320 0.000 0.000 0.287 129 A C 0.250 178.165 177.584 0.552 0.000 1.181 129 A CA -0.390 51.800 52.037 0.254 0.000 0.831 129 A CB 0.603 19.698 19.000 0.158 0.000 1.102 129 A HN 0.626 nan 8.150 nan 0.000 0.513 130 S N 0.748 116.576 115.700 0.214 0.000 2.548 130 S HA 0.810 5.280 4.470 0.000 0.000 0.286 130 S C -0.580 173.936 174.600 -0.140 0.000 1.098 130 S CA 0.140 58.173 58.200 -0.279 0.000 0.930 130 S CB 1.480 64.239 63.200 -0.735 0.000 1.070 130 S HN 1.893 nan 8.310 nan 0.000 0.480 131 A N 3.388 126.119 122.820 -0.149 0.000 2.475 131 A HA 0.811 5.131 4.320 0.000 0.000 0.301 131 A C -0.509 177.012 177.584 -0.106 0.000 1.059 131 A CA -0.697 51.295 52.037 -0.075 0.000 0.710 131 A CB 1.756 20.750 19.000 -0.010 0.000 1.288 131 A HN 0.835 nan 8.150 nan 0.000 0.408 132 K N 0.288 120.630 120.400 -0.096 0.000 1.841 132 K HA 0.931 5.251 4.320 0.000 0.000 0.259 132 K C -1.259 175.274 176.600 -0.111 0.000 0.999 132 K CA -0.292 55.923 56.287 -0.119 0.000 1.053 132 K CB 1.337 33.772 32.500 -0.107 0.000 2.249 132 K HN 1.337 nan 8.250 nan 0.000 0.894 133 L N -0.535 120.619 121.223 -0.116 0.000 3.154 133 L HA 0.234 4.574 4.340 0.000 0.000 0.228 133 L C -2.206 174.605 176.870 -0.098 0.000 0.975 133 L CA -0.613 54.175 54.840 -0.086 0.000 1.080 133 L CB 0.818 42.833 42.059 -0.073 0.000 1.501 133 L HN 0.631 nan 8.230 nan 0.000 0.406 134 R N 1.745 122.216 120.500 -0.048 0.000 2.437 134 R HA 0.835 5.175 4.340 0.000 0.000 0.310 134 R C -1.971 174.325 176.300 -0.006 0.000 0.955 134 R CA -0.589 55.487 56.100 -0.039 0.000 0.851 134 R CB 1.780 32.071 30.300 -0.015 0.000 1.161 134 R HN 0.516 nan 8.270 nan 0.000 0.446 135 V N 6.228 126.137 119.914 -0.008 0.000 2.444 135 V HA 0.289 4.409 4.120 0.000 0.000 0.294 135 V C 0.128 176.286 176.094 0.107 0.000 1.022 135 V CA -0.844 61.500 62.300 0.073 0.000 0.850 135 V CB 1.736 33.629 31.823 0.116 0.000 0.992 135 V HN 0.733 nan 8.190 nan 0.000 0.426 136 L N 5.750 127.041 121.223 0.112 0.000 2.385 136 L HA 0.363 4.703 4.340 0.000 0.000 0.285 136 L C -1.195 175.766 176.870 0.153 0.000 1.125 136 L CA -0.145 54.753 54.840 0.096 0.000 0.890 136 L CB -0.061 42.031 42.059 0.055 0.000 1.251 136 L HN 0.757 nan 8.230 nan 0.000 0.445 137 Y N 4.391 124.699 120.300 0.013 0.000 2.326 137 Y HA 0.226 4.776 4.550 0.000 0.000 0.331 137 Y C 0.190 176.079 175.900 -0.018 0.000 0.962 137 Y CA -0.788 57.314 58.100 0.004 0.000 1.167 137 Y CB 0.864 39.354 38.460 0.050 0.000 1.148 137 Y HN 0.631 nan 8.280 nan 0.000 0.463 138 Q N 4.477 124.027 119.800 -0.417 0.000 2.463 138 Q HA -0.229 4.111 4.340 0.000 0.000 0.299 138 Q C 1.017 176.928 176.000 -0.149 0.000 1.353 138 Q CA 1.026 56.620 55.803 -0.348 0.000 0.828 138 Q CB -1.621 26.850 28.738 -0.445 0.000 1.157 138 Q HN 1.377 nan 8.270 nan 0.000 0.436 139 G N -0.706 108.035 108.800 -0.098 0.000 2.168 139 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 139 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 139 G C -0.076 174.809 174.900 -0.024 0.000 0.977 139 G CA 0.451 45.519 45.100 -0.053 0.000 0.659 139 G HN 0.452 nan 8.290 nan 0.000 0.533 140 N N 0.119 118.817 118.700 -0.003 0.000 2.240 140 N HA 0.321 5.061 4.740 0.000 0.000 0.302 140 N C -1.174 174.365 175.510 0.050 0.000 1.106 140 N CA -0.782 52.282 53.050 0.022 0.000 0.778 140 N CB 1.068 39.574 38.487 0.031 0.000 1.431 140 N HN 0.042 nan 8.380 nan 0.000 0.479 141 N N 1.665 120.385 118.700 0.033 0.000 2.419 141 N HA 0.334 5.074 4.740 0.000 0.000 0.264 141 N C -0.247 175.277 175.510 0.023 0.000 1.031 141 N CA -0.199 52.870 53.050 0.030 0.000 0.951 141 N CB 1.111 39.604 38.487 0.010 0.000 1.101 141 N HN 0.515 nan 8.380 nan 0.000 0.488 142 I N -1.207 119.375 120.570 0.020 0.000 2.493 142 I HA 0.534 4.704 4.170 0.000 0.000 0.298 142 I C -0.249 175.811 176.117 -0.096 0.000 0.998 142 I CA -0.601 60.683 61.300 -0.027 0.000 1.137 142 I CB 1.967 39.959 38.000 -0.014 0.000 1.310 142 I HN 0.046 nan 8.210 nan 0.000 0.445 143 T N 5.218 119.701 114.554 -0.118 0.000 2.771 143 T HA 0.537 4.887 4.350 0.000 0.000 0.281 143 T C -0.327 174.239 174.700 -0.223 0.000 0.982 143 T CA -0.438 61.574 62.100 -0.147 0.000 0.978 143 T CB 1.558 70.370 68.868 -0.093 0.000 0.930 143 T HN 0.429 nan 8.240 nan 0.000 0.447 144 V N 4.049 123.782 119.914 -0.302 0.000 2.409 144 V HA 0.453 4.573 4.120 0.000 0.000 0.291 144 V C 0.085 176.036 176.094 -0.238 0.000 1.020 144 V CA -0.737 61.337 62.300 -0.376 0.000 0.848 144 V CB 1.757 33.123 31.823 -0.761 0.000 0.990 144 V HN 0.961 nan 8.190 nan 0.000 0.430 145 T N 4.645 119.091 114.554 -0.180 0.000 2.788 145 T HA 0.795 5.145 4.350 0.000 0.000 0.296 145 T C -0.078 174.548 174.700 -0.122 0.000 1.009 145 T CA -0.257 61.761 62.100 -0.136 0.000 0.949 145 T CB 1.369 70.170 68.868 -0.112 0.000 0.946 145 T HN 0.958 nan 8.240 nan 0.000 0.453 146 A N 2.824 125.581 122.820 -0.105 0.000 2.587 146 A HA 0.734 5.054 4.320 0.000 0.000 0.293 146 A C -1.656 175.956 177.584 0.047 0.000 1.087 146 A CA -0.900 51.137 52.037 0.000 0.000 0.692 146 A CB 0.986 19.939 19.000 -0.078 0.000 1.291 146 A HN 0.691 nan 8.150 nan 0.000 0.407 147 Y N 0.736 121.250 120.300 0.357 0.000 2.465 147 Y HA 0.349 4.899 4.550 0.000 0.000 0.331 147 Y C 1.315 177.286 175.900 0.119 0.000 1.102 147 Y CA 0.886 59.082 58.100 0.160 0.000 1.358 147 Y CB 1.118 39.623 38.460 0.074 0.000 1.213 147 Y HN 0.747 nan 8.280 nan 0.000 0.525 148 A N 3.316 126.261 122.820 0.209 0.000 2.916 148 A HA 0.013 4.333 4.320 0.000 0.000 0.254 148 A C 0.955 178.608 177.584 0.114 0.000 1.544 148 A CA -0.058 52.055 52.037 0.128 0.000 1.224 148 A CB -1.199 17.851 19.000 0.083 0.000 1.012 148 A HN 0.817 nan 8.150 nan 0.000 0.636 149 N N -0.572 118.208 118.700 0.134 0.000 2.254 149 N HA 0.168 4.908 4.740 0.000 0.000 0.190 149 N C 0.982 176.532 175.510 0.066 0.000 1.107 149 N CA 0.678 53.779 53.050 0.085 0.000 0.869 149 N CB -0.196 38.331 38.487 0.067 0.000 0.983 149 N HN 0.735 nan 8.380 nan 0.000 0.487 150 G N 0.448 109.294 108.800 0.077 0.000 2.160 150 G HA2 -0.328 3.632 3.960 0.000 0.000 0.251 150 G HA3 -0.328 3.632 3.960 0.000 0.000 0.251 150 G C 0.171 175.104 174.900 0.055 0.000 1.008 150 G CA 0.719 45.851 45.100 0.054 0.000 0.724 150 G HN 0.576 nan 8.290 nan 0.000 0.514 151 D N -1.762 118.690 120.400 0.086 0.000 2.526 151 D HA 0.056 4.696 4.640 0.000 0.000 0.293 151 D C 0.849 177.234 176.300 0.142 0.000 1.081 151 D CA -0.119 53.932 54.000 0.085 0.000 0.924 151 D CB 0.049 40.885 40.800 0.060 0.000 1.498 151 D HN 0.456 nan 8.370 nan 0.000 0.497 152 H N 0.916 120.029 119.070 0.071 0.000 3.215 152 H HA 0.407 4.963 4.556 0.000 0.000 0.253 152 H C -0.841 174.539 175.328 0.087 0.000 1.102 152 H CA -0.328 55.780 56.048 0.099 0.000 1.482 152 H CB 0.343 30.220 29.762 0.191 0.000 1.542 152 H HN 0.147 nan 8.280 nan 0.000 0.498 153 A N 5.882 128.696 122.820 -0.010 0.000 2.276 153 A HA 0.389 4.709 4.320 0.000 0.000 0.300 153 A C -0.466 177.013 177.584 -0.175 0.000 1.235 153 A CA -0.601 51.394 52.037 -0.070 0.000 0.867 153 A CB 0.696 19.695 19.000 -0.001 0.000 1.137 153 A HN 0.508 nan 8.150 nan 0.000 0.527 154 V N 3.294 123.116 119.914 -0.155 0.000 2.409 154 V HA 0.403 4.523 4.120 0.000 0.000 0.291 154 V C 0.050 176.167 176.094 0.038 0.000 1.020 154 V CA -0.334 61.889 62.300 -0.129 0.000 0.848 154 V CB 1.796 33.483 31.823 -0.227 0.000 0.990 154 V HN 0.900 nan 8.190 nan 0.000 0.430 155 T N 4.814 119.384 114.554 0.026 0.000 2.743 155 T HA 0.585 4.935 4.350 0.000 0.000 0.292 155 T C -0.362 174.365 174.700 0.045 0.000 0.972 155 T CA -0.348 61.788 62.100 0.060 0.000 0.967 155 T CB 1.301 70.184 68.868 0.025 0.000 0.926 155 T HN 0.336 nan 8.240 nan 0.000 0.459 156 V N 4.694 124.656 119.914 0.079 0.000 2.443 156 V HA 0.430 4.550 4.120 0.000 0.000 0.293 156 V C 0.243 176.347 176.094 0.017 0.000 1.021 156 V CA -1.127 61.186 62.300 0.020 0.000 0.848 156 V CB 1.403 33.190 31.823 -0.059 0.000 0.998 156 V HN 0.944 nan 8.190 nan 0.000 0.424 157 K N 3.313 123.729 120.400 0.028 0.000 3.096 157 K HA -0.247 4.073 4.320 0.000 0.000 0.266 157 K C 0.486 177.122 176.600 0.059 0.000 1.043 157 K CA 0.968 57.294 56.287 0.065 0.000 0.758 157 K CB -0.975 31.610 32.500 0.141 0.000 1.260 157 K HN 1.004 nan 8.250 nan 0.000 0.481 158 D N -2.863 117.556 120.400 0.032 0.000 2.978 158 D HA -0.218 4.422 4.640 0.000 0.000 0.205 158 D C -0.238 176.051 176.300 -0.018 0.000 1.093 158 D CA 1.644 55.657 54.000 0.022 0.000 1.006 158 D CB -0.445 40.382 40.800 0.044 0.000 1.116 158 D HN 0.612 nan 8.370 nan 0.000 0.419 159 A N 0.730 123.501 122.820 -0.081 0.000 2.269 159 A HA 0.475 4.795 4.320 0.000 0.000 0.302 159 A C 0.235 177.709 177.584 -0.183 0.000 1.266 159 A CA -0.298 51.603 52.037 -0.227 0.000 0.894 159 A CB 0.700 19.396 19.000 -0.506 0.000 1.147 159 A HN 0.187 nan 8.150 nan 0.000 0.537 160 K N 2.993 123.266 120.400 -0.212 0.000 2.276 160 K HA 0.467 4.787 4.320 0.000 0.000 0.285 160 K C -1.554 174.896 176.600 -0.249 0.000 1.062 160 K CA -0.008 56.205 56.287 -0.122 0.000 0.918 160 K CB 0.244 32.696 32.500 -0.079 0.000 1.055 160 K HN 0.532 nan 8.250 nan 0.000 0.477 161 F N 5.266 125.158 119.950 -0.097 0.000 2.436 161 F HA 0.438 4.965 4.527 0.000 0.000 0.340 161 F C 0.036 175.786 175.800 -0.084 0.000 1.113 161 F CA -0.810 57.138 58.000 -0.087 0.000 1.022 161 F CB 1.230 40.170 39.000 -0.100 0.000 1.128 161 F HN 0.266 nan 8.300 nan 0.000 0.466 162 I N 4.344 124.968 120.570 0.089 0.000 2.439 162 I HA 0.330 4.500 4.170 0.000 0.000 0.283 162 I C -1.045 175.114 176.117 0.070 0.000 1.023 162 I CA -0.668 60.664 61.300 0.053 0.000 1.100 162 I CB 1.570 39.578 38.000 0.015 0.000 1.238 162 I HN 0.211 nan 8.210 nan 0.000 0.445 163 V N 6.056 126.017 119.914 0.078 0.000 2.427 163 V HA 0.848 4.968 4.120 0.000 0.000 0.286 163 V C 0.749 176.882 176.094 0.065 0.000 1.034 163 V CA 0.209 62.553 62.300 0.073 0.000 0.893 163 V CB 0.934 32.797 31.823 0.067 0.000 0.982 163 V HN 1.054 nan 8.190 nan 0.000 0.452 164 G N 6.769 115.596 108.800 0.045 0.000 2.615 164 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 164 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 164 G C -2.853 172.061 174.900 0.023 0.000 1.339 164 G CA -0.445 44.676 45.100 0.035 0.000 0.884 164 G HN 0.701 nan 8.290 nan 0.000 0.559 165 P HA 0.341 nan 4.420 nan 0.000 0.271 165 P C 0.326 177.632 177.300 0.011 0.000 1.218 165 P CA -0.184 62.930 63.100 0.023 0.000 0.780 165 P CB 0.422 32.132 31.700 0.018 0.000 0.901 166 M N 2.003 121.611 119.600 0.013 0.000 2.251 166 M HA -0.034 4.446 4.480 0.000 0.000 0.343 166 M C 1.787 178.076 176.300 -0.018 0.000 1.245 166 M CA 0.581 55.878 55.300 -0.005 0.000 1.061 166 M CB -0.198 32.403 32.600 0.002 0.000 1.723 166 M HN 0.493 nan 8.290 nan 0.000 0.449 167 S N 1.259 116.934 115.700 -0.041 0.000 2.423 167 S HA -0.040 4.430 4.470 0.000 0.000 0.231 167 S C 0.947 175.519 174.600 -0.047 0.000 1.014 167 S CA 0.507 58.681 58.200 -0.044 0.000 0.965 167 S CB 0.076 63.242 63.200 -0.057 0.000 0.785 167 S HN 0.688 nan 8.310 nan 0.000 0.495 168 S N 0.042 115.696 115.700 -0.077 0.000 2.454 168 S HA 0.728 5.198 4.470 0.000 0.000 0.306 168 S C 0.218 174.825 174.600 0.010 0.000 1.100 168 S CA -0.320 57.843 58.200 -0.062 0.000 1.087 168 S CB 1.454 64.516 63.200 -0.230 0.000 1.019 168 S HN 0.509 nan 8.310 nan 0.000 0.480 169 A N 4.353 127.214 122.820 0.068 0.000 2.379 169 A HA 0.242 4.563 4.320 0.000 0.000 0.236 169 A C 0.101 177.760 177.584 0.124 0.000 1.272 169 A CA -0.645 51.439 52.037 0.078 0.000 0.886 169 A CB -0.365 18.670 19.000 0.058 0.000 0.962 169 A HN 0.854 nan 8.150 nan 0.000 0.504 170 W N 0.816 122.111 121.300 -0.009 0.000 2.264 170 W HA 0.346 5.006 4.660 0.000 0.000 0.331 170 W C 0.267 176.810 176.519 0.040 0.000 1.364 170 W CA 1.176 58.545 57.345 0.041 0.000 1.253 170 W CB 0.586 30.111 29.460 0.108 0.000 1.215 170 W HN 0.068 nan 8.180 nan 0.000 0.561 171 T N 8.974 123.066 114.554 -0.771 0.000 2.977 171 T HA 0.218 4.568 4.350 0.000 0.000 0.346 171 T C -1.177 172.832 174.700 -1.152 0.000 1.140 171 T CA -2.030 59.686 62.100 -0.639 0.000 1.040 171 T CB 0.853 69.583 68.868 -0.231 0.000 1.046 171 T HN 0.420 nan 8.240 nan 0.000 0.494 172 P HA -0.111 nan 4.420 nan 0.000 0.226 172 P C -0.382 176.345 177.300 -0.954 0.000 1.139 172 P CA 0.821 63.211 63.100 -1.182 0.000 0.777 172 P CB -0.438 30.784 31.700 -0.796 0.000 0.757 173 F N -0.377 119.344 119.950 -0.382 0.000 2.540 173 F HA 0.383 4.910 4.527 0.000 0.000 0.317 173 F C 0.788 176.480 175.800 -0.179 0.000 1.104 173 F CA -1.254 56.629 58.000 -0.196 0.000 0.913 173 F CB 1.045 39.968 39.000 -0.128 0.000 1.170 173 F HN -0.345 nan 8.300 nan 0.000 0.450 174 D N 0.282 120.738 120.400 0.094 0.000 2.478 174 D HA 0.057 4.697 4.640 0.000 0.000 0.269 174 D C 1.108 177.451 176.300 0.072 0.000 1.232 174 D CA -0.126 53.903 54.000 0.047 0.000 1.059 174 D CB 0.556 41.386 40.800 0.050 0.000 1.104 174 D HN 0.491 nan 8.370 nan 0.000 0.566 175 N N -0.236 118.495 118.700 0.051 0.000 2.223 175 N HA -0.131 4.609 4.740 0.000 0.000 0.185 175 N C -0.461 175.095 175.510 0.077 0.000 1.016 175 N CA 1.316 54.403 53.050 0.062 0.000 0.863 175 N CB 0.210 38.719 38.487 0.037 0.000 0.983 175 N HN 0.160 nan 8.380 nan 0.000 0.429 176 K N 0.139 120.573 120.400 0.056 0.000 2.358 176 K HA 0.388 4.708 4.320 0.000 0.000 0.260 176 K C -0.846 175.882 176.600 0.214 0.000 0.956 176 K CA -0.662 55.676 56.287 0.086 0.000 0.834 176 K CB 1.974 34.327 32.500 -0.246 0.000 1.102 176 K HN 0.198 nan 8.250 nan 0.000 0.431 177 I N -1.212 119.562 120.570 0.339 0.000 2.892 177 I HA 0.649 4.819 4.170 0.000 0.000 0.306 177 I C -0.947 175.342 176.117 0.285 0.000 1.078 177 I CA -1.203 60.273 61.300 0.294 0.000 1.032 177 I CB 2.050 40.175 38.000 0.208 0.000 1.229 177 I HN 0.131 nan 8.210 nan 0.000 0.435 178 V N 4.743 124.805 119.914 0.246 0.000 2.531 178 V HA 0.506 4.627 4.120 0.000 0.000 0.301 178 V C -0.361 175.940 176.094 0.346 0.000 1.034 178 V CA -0.600 61.792 62.300 0.152 0.000 0.865 178 V CB 1.917 33.659 31.823 -0.135 0.000 0.995 178 V HN 0.593 nan 8.190 nan 0.000 0.424 179 V N 5.311 125.420 119.914 0.325 0.000 2.409 179 V HA 0.446 4.566 4.120 0.000 0.000 0.291 179 V C -1.138 175.190 176.094 0.390 0.000 1.020 179 V CA -0.748 61.772 62.300 0.365 0.000 0.848 179 V CB 1.561 33.575 31.823 0.318 0.000 0.990 179 V HN 0.792 nan 8.190 nan 0.000 0.430 180 Y N 5.561 126.076 120.300 0.358 0.000 2.363 180 Y HA 0.526 5.076 4.550 0.000 0.000 0.325 180 Y C 0.583 176.595 175.900 0.186 0.000 0.984 180 Y CA -0.934 57.355 58.100 0.315 0.000 1.248 180 Y CB 0.618 39.439 38.460 0.601 0.000 1.116 180 Y HN 0.796 nan 8.280 nan 0.000 0.470 181 K N 2.481 122.635 120.400 -0.411 0.000 1.902 181 K HA -0.294 4.026 4.320 0.000 0.000 0.144 181 K C 1.025 177.551 176.600 -0.123 0.000 0.912 181 K CA 1.888 57.961 56.287 -0.357 0.000 0.315 181 K CB -1.572 30.607 32.500 -0.536 0.000 0.723 181 K HN 0.820 nan 8.250 nan 0.000 0.785 182 G N 1.578 110.333 108.800 -0.076 0.000 3.189 182 G HA2 0.104 4.064 3.960 0.000 0.000 0.225 182 G HA3 0.104 4.064 3.960 0.000 0.000 0.225 182 G C -0.452 174.468 174.900 0.033 0.000 1.159 182 G CA 0.048 45.142 45.100 -0.010 0.000 0.763 182 G HN 0.331 nan 8.290 nan 0.000 0.549 183 D N 0.387 120.843 120.400 0.093 0.000 2.256 183 D HA 0.454 5.094 4.640 0.000 0.000 0.246 183 D C -0.791 175.586 176.300 0.128 0.000 1.042 183 D CA -0.149 53.905 54.000 0.091 0.000 0.841 183 D CB 2.977 43.891 40.800 0.190 0.000 1.223 183 D HN -0.166 nan 8.370 nan 0.000 0.470 184 V N 2.530 122.424 119.914 -0.032 0.000 2.555 184 V HA 0.419 4.539 4.120 0.000 0.000 0.302 184 V C -1.027 175.007 176.094 -0.101 0.000 1.038 184 V CA -0.692 61.666 62.300 0.098 0.000 0.887 184 V CB 1.293 33.244 31.823 0.213 0.000 0.991 184 V HN 0.438 nan 8.190 nan 0.000 0.434 185 Y N 1.652 122.115 120.300 0.270 0.000 2.442 185 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 185 Y C 0.307 176.330 175.900 0.206 0.000 0.976 185 Y CA -0.991 57.253 58.100 0.240 0.000 1.040 185 Y CB 1.761 40.407 38.460 0.309 0.000 1.228 185 Y HN 0.489 nan 8.280 nan 0.000 0.451 186 N N 3.994 122.876 118.700 0.304 0.000 2.401 186 N HA 0.284 5.024 4.740 0.000 0.000 0.255 186 N C -1.035 174.593 175.510 0.197 0.000 1.110 186 N CA 0.169 53.351 53.050 0.221 0.000 0.949 186 N CB 0.673 39.252 38.487 0.153 0.000 1.110 186 N HN 0.670 nan 8.380 nan 0.000 0.490 187 M N 1.502 121.204 119.600 0.169 0.000 2.271 187 M HA 0.117 4.597 4.480 0.000 0.000 0.285 187 M C -1.282 175.053 176.300 0.058 0.000 1.059 187 M CA -0.726 54.636 55.300 0.103 0.000 0.940 187 M CB 1.762 34.376 32.600 0.023 0.000 1.636 187 M HN 0.160 nan 8.290 nan 0.000 0.460 188 D N 5.163 125.561 120.400 -0.003 0.000 2.688 188 D HA 0.134 4.774 4.640 0.000 0.000 0.228 188 D C -0.676 175.580 176.300 -0.072 0.000 1.116 188 D CA 0.051 53.992 54.000 -0.099 0.000 1.023 188 D CB -0.502 40.271 40.800 -0.045 0.000 1.100 188 D HN 0.373 nan 8.370 nan 0.000 0.487 189 Y N 0.530 120.852 120.300 0.036 0.000 2.683 189 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 189 Y C -2.085 173.935 175.900 0.200 0.000 1.245 189 Y CA -2.361 55.805 58.100 0.110 0.000 1.485 189 Y CB -0.922 37.625 38.460 0.145 0.000 1.328 189 Y HN 0.127 nan 8.280 nan 0.000 0.603 190 P HA 0.115 nan 4.420 nan 0.000 0.271 190 P C -2.556 174.965 177.300 0.369 0.000 1.216 190 P CA -1.171 62.094 63.100 0.276 0.000 0.776 190 P CB 0.655 32.474 31.700 0.199 0.000 0.881 191 P HA 0.087 nan 4.420 nan 0.000 0.273 191 P C -0.130 177.217 177.300 0.078 0.000 1.250 191 P CA -0.321 62.934 63.100 0.259 0.000 0.793 191 P CB 0.410 32.189 31.700 0.132 0.000 1.011 192 F N 0.612 120.534 119.950 -0.046 0.000 2.578 192 F HA 0.298 4.825 4.527 0.000 0.000 0.381 192 F C 1.574 177.112 175.800 -0.436 0.000 1.069 192 F CA 1.933 59.740 58.000 -0.321 0.000 1.231 192 F CB -0.403 38.506 39.000 -0.151 0.000 1.086 192 F HN 0.697 nan 8.300 nan 0.000 0.564 193 G N 3.553 111.618 108.800 -1.225 0.000 2.136 193 G HA2 -0.167 3.793 3.960 0.000 0.000 0.242 193 G HA3 -0.167 3.793 3.960 0.000 0.000 0.242 193 G C 0.302 174.620 174.900 -0.970 0.000 0.989 193 G CA 0.157 44.389 45.100 -1.447 0.000 0.682 193 G HN 1.488 nan 8.290 nan 0.000 0.522 194 A N -0.439 121.978 122.820 -0.672 0.000 2.585 194 A HA 0.725 5.045 4.320 0.000 0.000 0.266 194 A C 1.319 178.861 177.584 -0.071 0.000 1.178 194 A CA 1.253 53.152 52.037 -0.230 0.000 0.966 194 A CB 0.228 19.163 19.000 -0.107 0.000 1.170 194 A HN 1.799 nan 8.150 nan 0.000 0.558 195 G N 0.627 109.398 108.800 -0.048 0.000 2.380 195 G HA2 0.413 4.374 3.960 0.000 0.000 0.242 195 G HA3 0.413 4.374 3.960 0.000 0.000 0.242 195 G C -0.020 174.970 174.900 0.149 0.000 1.298 195 G CA -0.287 44.882 45.100 0.116 0.000 0.878 195 G HN 0.283 nan 8.290 nan 0.000 0.542 196 R N 2.175 122.738 120.500 0.105 0.000 2.536 196 R HA 0.316 4.656 4.340 0.000 0.000 0.279 196 R C -2.524 173.804 176.300 0.046 0.000 1.001 196 R CA -1.935 54.209 56.100 0.073 0.000 1.027 196 R CB 1.335 31.682 30.300 0.079 0.000 1.096 196 R HN 0.301 nan 8.270 nan 0.000 0.502 197 P HA 0.060 nan 4.420 nan 0.000 0.271 197 P C 0.549 177.855 177.300 0.010 0.000 1.216 197 P CA 0.418 63.513 63.100 -0.009 0.000 0.776 197 P CB 0.527 32.207 31.700 -0.034 0.000 0.881 198 G N 0.615 109.437 108.800 0.037 0.000 2.166 198 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 198 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 198 G C 0.071 174.982 174.900 0.020 0.000 0.986 198 G CA -0.001 45.103 45.100 0.006 0.000 0.683 198 G HN 0.547 nan 8.290 nan 0.000 0.527 199 Q N -1.464 118.413 119.800 0.128 0.000 2.458 199 Q HA 0.547 4.887 4.340 0.000 0.000 0.282 199 Q C -0.226 175.954 176.000 0.300 0.000 1.106 199 Q CA -1.244 54.709 55.803 0.250 0.000 0.814 199 Q CB 1.218 30.078 28.738 0.203 0.000 1.425 199 Q HN 0.289 nan 8.270 nan 0.000 0.437 200 F N 1.002 121.085 119.950 0.221 0.000 2.569 200 F HA 0.227 4.754 4.527 0.000 0.000 0.395 200 F C 1.193 177.069 175.800 0.126 0.000 1.028 200 F CA 2.052 60.138 58.000 0.143 0.000 1.158 200 F CB -0.008 38.981 39.000 -0.019 0.000 1.023 200 F HN 0.792 nan 8.300 nan 0.000 0.547 201 G N 4.034 112.698 108.800 -0.226 0.000 2.148 201 G HA2 -0.313 3.647 3.960 0.000 0.000 0.203 201 G HA3 -0.313 3.647 3.960 0.000 0.000 0.203 201 G C 0.695 175.562 174.900 -0.055 0.000 0.993 201 G CA 0.249 45.254 45.100 -0.158 0.000 0.661 201 G HN 0.781 nan 8.290 nan 0.000 0.518 202 D N -0.165 120.234 120.400 -0.002 0.000 2.182 202 D HA 0.002 4.642 4.640 0.000 0.000 0.201 202 D C 1.171 177.398 176.300 -0.121 0.000 0.986 202 D CA 1.268 55.257 54.000 -0.018 0.000 0.847 202 D CB 0.445 41.274 40.800 0.048 0.000 0.942 202 D HN 0.734 nan 8.370 nan 0.000 0.467 203 I N -0.428 120.090 120.570 -0.085 0.000 2.498 203 I HA 0.268 4.439 4.170 0.000 0.000 0.290 203 I C -1.491 174.541 176.117 -0.142 0.000 1.032 203 I CA -0.648 60.581 61.300 -0.117 0.000 1.073 203 I CB 1.591 39.578 38.000 -0.022 0.000 1.251 203 I HN -0.224 nan 8.210 nan 0.000 0.426 204 Q N 5.080 124.774 119.800 -0.176 0.000 2.304 204 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 204 Q C -1.324 174.694 176.000 0.030 0.000 1.035 204 Q CA -0.628 55.007 55.803 -0.280 0.000 0.781 204 Q CB 2.348 30.529 28.738 -0.927 0.000 1.261 204 Q HN 0.584 nan 8.270 nan 0.000 0.444 205 S N 1.832 117.666 115.700 0.223 0.000 2.596 205 S HA 0.294 4.764 4.470 0.000 0.000 0.318 205 S C 0.759 175.544 174.600 0.309 0.000 1.097 205 S CA -0.539 57.826 58.200 0.274 0.000 1.080 205 S CB 0.627 63.881 63.200 0.091 0.000 0.991 205 S HN 0.631 nan 8.310 nan 0.000 0.471 206 R N 1.775 122.406 120.500 0.217 0.000 2.103 206 R HA -0.071 4.269 4.340 0.000 0.000 0.242 206 R C 0.942 177.244 176.300 0.003 0.000 1.142 206 R CA 1.599 57.694 56.100 -0.009 0.000 0.960 206 R CB -0.786 29.348 30.300 -0.277 0.000 0.858 206 R HN 0.815 nan 8.270 nan 0.000 0.439 207 T N -3.362 111.184 114.554 -0.013 0.000 2.896 207 T HA 0.326 4.676 4.350 0.000 0.000 0.297 207 T C -2.378 172.278 174.700 -0.073 0.000 1.108 207 T CA -1.790 60.283 62.100 -0.045 0.000 1.004 207 T CB 3.036 71.875 68.868 -0.049 0.000 1.159 207 T HN -0.175 nan 8.240 nan 0.000 0.499 208 P HA 0.060 nan 4.420 nan 0.000 0.230 208 P C 0.605 177.818 177.300 -0.145 0.000 1.158 208 P CA 0.833 63.801 63.100 -0.219 0.000 0.769 208 P CB 0.218 31.674 31.700 -0.407 0.000 0.807 209 E N -0.433 119.709 120.200 -0.097 0.000 2.400 209 E HA 0.036 4.386 4.350 0.000 0.000 0.195 209 E C 0.853 177.426 176.600 -0.045 0.000 1.012 209 E CA 0.003 56.363 56.400 -0.066 0.000 0.875 209 E CB -0.456 29.212 29.700 -0.053 0.000 0.859 209 E HN 0.045 nan 8.360 nan 0.000 0.498 210 S N 1.097 116.774 115.700 -0.039 0.000 2.626 210 S HA -0.098 4.372 4.470 0.000 0.000 0.303 210 S C 1.138 175.732 174.600 -0.009 0.000 1.256 210 S CA 0.006 58.194 58.200 -0.021 0.000 1.069 210 S CB 0.334 63.530 63.200 -0.007 0.000 0.807 210 S HN 0.023 nan 8.310 nan 0.000 0.500 211 K N 3.101 123.496 120.400 -0.008 0.000 2.044 211 K HA 0.010 4.330 4.320 0.000 0.000 0.204 211 K C 0.403 177.009 176.600 0.010 0.000 1.049 211 K CA 0.804 57.089 56.287 -0.003 0.000 0.945 211 K CB -0.371 32.123 32.500 -0.011 0.000 0.724 211 K HN 0.720 nan 8.250 nan 0.000 0.440 212 D N 0.775 121.185 120.400 0.018 0.000 2.210 212 D HA 0.201 4.841 4.640 0.000 0.000 0.249 212 D C -0.817 175.537 176.300 0.091 0.000 1.078 212 D CA -0.462 53.562 54.000 0.038 0.000 0.875 212 D CB 1.139 41.958 40.800 0.031 0.000 1.175 212 D HN -0.103 nan 8.370 nan 0.000 0.440 213 V N 1.485 121.458 119.914 0.098 0.000 3.001 213 V HA 0.575 4.695 4.120 0.000 0.000 0.314 213 V C -1.057 175.104 176.094 0.112 0.000 1.099 213 V CA -1.135 61.246 62.300 0.135 0.000 0.989 213 V CB 1.320 33.180 31.823 0.061 0.000 1.040 213 V HN 0.544 nan 8.190 nan 0.000 0.434 214 Y N 2.261 122.504 120.300 -0.095 0.000 2.308 214 Y HA 0.807 5.357 4.550 0.000 0.000 0.329 214 Y C 0.000 175.760 175.900 -0.234 0.000 1.111 214 Y CA -0.072 57.878 58.100 -0.250 0.000 1.179 214 Y CB 1.160 39.219 38.460 -0.668 0.000 1.201 214 Y HN 1.220 nan 8.280 nan 0.000 0.483 215 A N 5.120 127.358 122.820 -0.970 0.000 2.427 215 A HA 0.514 4.834 4.320 0.000 0.000 0.298 215 A C -1.696 175.366 177.584 -0.871 0.000 1.036 215 A CA -0.805 50.763 52.037 -0.782 0.000 0.701 215 A CB 1.074 19.834 19.000 -0.400 0.000 1.250 215 A HN 0.730 nan 8.150 nan 0.000 0.412 216 N N 1.382 119.683 118.700 -0.663 0.000 2.707 216 N HA 0.253 4.993 4.740 0.000 0.000 0.249 216 N C 0.432 175.783 175.510 -0.265 0.000 1.299 216 N CA 0.377 53.191 53.050 -0.395 0.000 0.769 216 N CB 1.211 39.541 38.487 -0.263 0.000 1.236 216 N HN 0.658 nan 8.380 nan 0.000 0.524 217 T N -1.295 113.082 114.554 -0.296 0.000 3.038 217 T HA 0.223 4.573 4.350 0.000 0.000 0.244 217 T C 0.538 175.133 174.700 -0.175 0.000 1.016 217 T CA 0.267 62.189 62.100 -0.296 0.000 1.098 217 T CB 0.197 68.687 68.868 -0.630 0.000 0.954 217 T HN 0.368 nan 8.240 nan 0.000 0.469 218 Q N -0.177 119.567 119.800 -0.094 0.000 2.236 218 Q HA -0.046 4.294 4.340 0.000 0.000 0.280 218 Q C -1.230 174.754 176.000 -0.027 0.000 0.920 218 Q CA -0.206 55.568 55.803 -0.049 0.000 0.949 218 Q CB -1.452 27.270 28.738 -0.027 0.000 1.070 218 Q HN 0.540 nan 8.270 nan 0.000 0.582 219 L N 1.216 122.409 121.223 -0.050 0.000 2.433 219 L HA 0.354 4.694 4.340 0.000 0.000 0.275 219 L C -0.773 176.090 176.870 -0.011 0.000 1.128 219 L CA 0.589 55.415 54.840 -0.024 0.000 0.875 219 L CB 1.126 43.128 42.059 -0.096 0.000 1.171 219 L HN 0.029 nan 8.230 nan 0.000 0.463 220 V N 6.769 126.709 119.914 0.044 0.000 2.525 220 V HA 0.359 4.479 4.120 0.000 0.000 0.299 220 V C 0.026 176.176 176.094 0.092 0.000 1.034 220 V CA -0.748 61.578 62.300 0.043 0.000 0.863 220 V CB 1.573 33.418 31.823 0.036 0.000 0.999 220 V HN 0.575 nan 8.190 nan 0.000 0.423 221 L N 4.642 125.916 121.223 0.086 0.000 2.349 221 L HA 0.461 4.801 4.340 0.000 0.000 0.275 221 L C 0.278 177.269 176.870 0.202 0.000 1.115 221 L CA -0.001 54.929 54.840 0.150 0.000 0.820 221 L CB 0.792 42.938 42.059 0.145 0.000 1.135 221 L HN 0.653 nan 8.230 nan 0.000 0.445 222 Q N 2.176 122.041 119.800 0.109 0.000 2.248 222 Q HA 0.423 4.763 4.340 0.000 0.000 0.263 222 Q C -0.533 175.228 176.000 -0.398 0.000 1.007 222 Q CA -0.980 54.806 55.803 -0.028 0.000 0.877 222 Q CB 2.210 30.906 28.738 -0.069 0.000 1.315 222 Q HN 0.406 nan 8.270 nan 0.000 0.454 223 R N 2.510 122.658 120.500 -0.587 0.000 2.449 223 R HA 0.139 4.479 4.340 0.000 0.000 0.296 223 R C -2.126 173.809 176.300 -0.609 0.000 1.047 223 R CA -1.111 54.331 56.100 -1.096 0.000 1.018 223 R CB 0.275 30.270 30.300 -0.509 0.000 0.962 223 R HN 0.372 nan 8.270 nan 0.000 0.428 224 P HA 0.038 nan 4.420 nan 0.000 0.272 224 P C -0.908 176.412 177.300 0.033 0.000 1.230 224 P CA -0.249 62.732 63.100 -0.199 0.000 0.788 224 P CB 0.735 32.366 31.700 -0.114 0.000 0.949 225 A N 2.102 125.098 122.820 0.294 0.000 2.466 225 A HA 0.399 4.719 4.320 0.000 0.000 0.238 225 A C 0.737 178.366 177.584 0.076 0.000 1.074 225 A CA 0.042 52.148 52.037 0.115 0.000 0.774 225 A CB -0.643 18.374 19.000 0.029 0.000 1.015 225 A HN 0.667 nan 8.150 nan 0.000 0.498 226 A N 1.180 124.035 122.820 0.058 0.000 2.561 226 A HA 0.450 4.770 4.320 0.000 0.000 0.251 226 A C 1.639 179.306 177.584 0.137 0.000 1.062 226 A CA 0.802 52.894 52.037 0.092 0.000 0.761 226 A CB -1.152 17.893 19.000 0.076 0.000 0.986 226 A HN 2.774 nan 8.150 nan 0.000 0.510 227 G N 2.775 111.705 108.800 0.217 0.000 2.203 227 G HA2 -0.191 3.769 3.960 0.000 0.000 0.263 227 G HA3 -0.191 3.769 3.960 0.000 0.000 0.263 227 G C 0.287 175.324 174.900 0.228 0.000 1.012 227 G CA 0.749 46.059 45.100 0.349 0.000 0.749 227 G HN 1.291 nan 8.290 nan 0.000 0.512 228 T N -0.215 114.412 114.554 0.121 0.000 2.824 228 T HA 0.528 4.878 4.350 0.000 0.000 0.282 228 T C 0.127 174.894 174.700 0.112 0.000 0.993 228 T CA -0.512 61.620 62.100 0.054 0.000 0.967 228 T CB 2.502 71.308 68.868 -0.105 0.000 0.960 228 T HN 0.437 nan 8.240 nan 0.000 0.441 229 V N 5.843 125.801 119.914 0.073 0.000 2.353 229 V HA 0.519 4.639 4.120 0.000 0.000 0.264 229 V C -0.014 176.181 176.094 0.169 0.000 1.049 229 V CA -0.388 61.958 62.300 0.077 0.000 0.896 229 V CB -0.762 31.040 31.823 -0.036 0.000 1.025 229 V HN 1.120 nan 8.190 nan 0.000 0.475 230 H N 1.492 120.556 119.070 -0.009 0.000 2.950 230 H HA 0.695 5.251 4.556 0.000 0.000 0.307 230 H C -1.893 173.448 175.328 0.021 0.000 1.403 230 H CA -1.266 54.787 56.048 0.008 0.000 1.145 230 H CB 1.859 31.625 29.762 0.007 0.000 1.844 230 H HN 0.094 nan 8.280 nan 0.000 0.515 231 V N 2.624 122.470 119.914 -0.112 0.000 2.235 231 V HA 0.311 4.431 4.120 0.000 0.000 0.266 231 V C -2.267 173.765 176.094 -0.103 0.000 1.055 231 V CA -1.223 61.004 62.300 -0.123 0.000 0.844 231 V CB 0.113 31.937 31.823 0.002 0.000 1.097 231 V HN 0.605 nan 8.190 nan 0.000 0.453 232 P HA 0.388 nan 4.420 nan 0.000 0.275 232 P C -1.176 176.147 177.300 0.038 0.000 1.228 232 P CA 0.071 63.059 63.100 -0.186 0.000 0.786 232 P CB 0.884 32.401 31.700 -0.306 0.000 0.927 233 Y N -1.670 118.583 120.300 -0.077 0.000 2.656 233 Y HA 0.632 5.182 4.550 0.000 0.000 0.334 233 Y C -1.147 174.736 175.900 -0.027 0.000 1.179 233 Y CA -1.233 56.840 58.100 -0.045 0.000 1.050 233 Y CB 0.731 39.166 38.460 -0.041 0.000 1.308 233 Y HN 0.428 nan 8.280 nan 0.000 0.456 234 S N 1.906 117.644 115.700 0.063 0.000 2.473 234 S HA 0.743 5.213 4.470 0.000 0.000 0.307 234 S C -1.095 173.576 174.600 0.118 0.000 1.094 234 S CA -0.604 57.597 58.200 0.002 0.000 1.070 234 S CB 2.086 65.285 63.200 -0.002 0.000 1.019 234 S HN 0.929 nan 8.310 nan 0.000 0.480 235 Q N 0.853 120.710 119.800 0.096 0.000 2.522 235 Q HA 0.617 4.957 4.340 0.000 0.000 0.285 235 Q C -1.663 174.387 176.000 0.083 0.000 0.982 235 Q CA -0.954 54.923 55.803 0.124 0.000 0.805 235 Q CB 2.121 31.013 28.738 0.258 0.000 1.457 235 Q HN 1.061 nan 8.270 nan 0.000 0.394 236 A N 3.083 125.931 122.820 0.046 0.000 2.366 236 A HA 0.599 4.919 4.320 0.000 0.000 0.272 236 A C -2.326 175.351 177.584 0.156 0.000 1.135 236 A CA -0.973 51.096 52.037 0.053 0.000 0.804 236 A CB -0.127 18.880 19.000 0.011 0.000 1.064 236 A HN 0.452 nan 8.150 nan 0.000 0.499 237 P HA 0.078 nan 4.420 nan 0.000 0.270 237 P C 0.265 177.679 177.300 0.190 0.000 1.223 237 P CA -0.209 62.975 63.100 0.139 0.000 0.785 237 P CB 0.414 32.149 31.700 0.058 0.000 0.923 238 S N 0.650 116.394 115.700 0.073 0.000 2.885 238 S HA 0.016 4.486 4.470 0.000 0.000 0.334 238 S C 1.830 176.557 174.600 0.211 0.000 1.224 238 S CA 0.388 58.622 58.200 0.057 0.000 1.080 238 S CB -0.745 62.371 63.200 -0.139 0.000 0.801 238 S HN 0.613 nan 8.310 nan 0.000 0.510 239 G N 4.548 113.516 108.800 0.280 0.000 2.422 239 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 239 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 239 G C 0.968 176.104 174.900 0.393 0.000 1.140 239 G CA 0.586 45.873 45.100 0.312 0.000 0.775 239 G HN 0.775 nan 8.290 nan 0.000 0.545 240 F N 1.355 121.412 119.950 0.179 0.000 2.146 240 F HA 0.148 4.675 4.527 0.000 0.000 0.298 240 F C 2.576 178.511 175.800 0.225 0.000 1.096 240 F CA 1.448 59.568 58.000 0.201 0.000 1.275 240 F CB -0.062 38.992 39.000 0.090 0.000 1.008 240 F HN -0.001 nan 8.300 nan 0.000 0.480 241 K N -1.068 119.386 120.400 0.091 0.000 2.097 241 K HA -0.236 4.084 4.320 0.000 0.000 0.206 241 K C 2.046 178.636 176.600 -0.016 0.000 1.049 241 K CA 1.716 57.977 56.287 -0.044 0.000 0.933 241 K CB -0.626 31.897 32.500 0.038 0.000 0.717 241 K HN 0.367 nan 8.250 nan 0.000 0.442 242 Y N -0.104 120.198 120.300 0.004 0.000 2.163 242 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 242 Y C 2.120 178.027 175.900 0.012 0.000 1.136 242 Y CA 1.417 59.529 58.100 0.020 0.000 1.147 242 Y CB -0.418 38.093 38.460 0.085 0.000 0.987 242 Y HN 0.196 nan 8.280 nan 0.000 0.509 243 W N 0.741 121.999 121.300 -0.070 0.000 2.363 243 W HA -0.211 4.449 4.660 0.000 0.000 0.296 243 W C 1.760 178.064 176.519 -0.358 0.000 1.212 243 W CA 2.025 59.274 57.345 -0.160 0.000 1.260 243 W CB -0.555 28.984 29.460 0.131 0.000 1.131 243 W HN 0.091 nan 8.180 nan 0.000 0.530 244 L N 1.179 122.032 121.223 -0.618 0.000 2.129 244 L HA -0.266 4.074 4.340 0.000 0.000 0.212 244 L C 2.563 179.022 176.870 -0.684 0.000 1.087 244 L CA 2.245 56.561 54.840 -0.874 0.000 0.757 244 L CB -0.865 40.752 42.059 -0.737 0.000 0.896 244 L HN 0.162 nan 8.230 nan 0.000 0.434 245 K N -1.543 118.546 120.400 -0.519 0.000 2.352 245 K HA 0.011 4.331 4.320 0.000 0.000 0.194 245 K C 1.298 177.629 176.600 -0.449 0.000 1.038 245 K CA 0.353 56.396 56.287 -0.407 0.000 1.023 245 K CB 0.239 32.569 32.500 -0.283 0.000 0.840 245 K HN 0.107 nan 8.250 nan 0.000 0.519 246 E N 1.696 121.548 120.200 -0.581 0.000 2.476 246 E HA 0.004 4.354 4.350 0.000 0.000 0.199 246 E C 1.699 178.022 176.600 -0.462 0.000 1.021 246 E CA 0.109 56.206 56.400 -0.505 0.000 0.907 246 E CB 0.398 29.722 29.700 -0.626 0.000 0.974 246 E HN 0.459 nan 8.360 nan 0.000 0.489 247 R N 1.088 121.128 120.500 -0.767 0.000 2.127 247 R HA -0.051 4.289 4.340 0.000 0.000 0.238 247 R C 1.217 177.322 176.300 -0.326 0.000 1.134 247 R CA 1.111 56.698 56.100 -0.855 0.000 0.975 247 R CB -0.666 28.555 30.300 -1.799 0.000 0.865 247 R HN 0.021 nan 8.270 nan 0.000 0.447 248 G N 0.680 109.342 108.800 -0.230 0.000 2.693 248 G HA2 -0.138 3.822 3.960 0.000 0.000 0.226 248 G HA3 -0.138 3.822 3.960 0.000 0.000 0.226 248 G C -0.367 174.574 174.900 0.067 0.000 1.354 248 G CA -0.177 44.886 45.100 -0.062 0.000 0.873 248 G HN 0.699 nan 8.290 nan 0.000 0.562 249 A N -0.040 122.815 122.820 0.058 0.000 2.440 249 A HA 0.712 5.032 4.320 0.000 0.000 0.251 249 A C 1.182 178.853 177.584 0.145 0.000 1.089 249 A CA 1.181 53.247 52.037 0.049 0.000 0.779 249 A CB 0.079 19.066 19.000 -0.022 0.000 1.022 249 A HN 2.453 nan 8.150 nan 0.000 0.492 250 S N 1.979 117.714 115.700 0.057 0.000 2.634 250 S HA 0.311 4.781 4.470 0.000 0.000 0.261 250 S C 1.096 175.636 174.600 -0.100 0.000 1.271 250 S CA -0.307 57.683 58.200 -0.350 0.000 0.985 250 S CB 0.189 63.078 63.200 -0.519 0.000 0.968 250 S HN 0.566 nan 8.310 nan 0.000 0.568 251 L N 0.324 121.443 121.223 -0.174 0.000 2.127 251 L HA -0.167 4.173 4.340 0.000 0.000 0.211 251 L C 2.994 179.812 176.870 -0.086 0.000 1.089 251 L CA 1.660 56.453 54.840 -0.078 0.000 0.757 251 L CB -0.652 41.357 42.059 -0.083 0.000 0.899 251 L HN 0.830 nan 8.230 nan 0.000 0.434 252 Q N -0.566 119.143 119.800 -0.152 0.000 2.234 252 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 252 Q C 1.881 177.660 176.000 -0.368 0.000 0.980 252 Q CA 1.752 57.389 55.803 -0.276 0.000 0.869 252 Q CB -0.043 28.464 28.738 -0.386 0.000 0.912 252 Q HN 0.569 nan 8.270 nan 0.000 0.436 253 H N -2.070 116.978 119.070 -0.037 0.000 2.557 253 H HA 0.168 4.724 4.556 0.000 0.000 0.281 253 H C 1.697 177.012 175.328 -0.020 0.000 0.990 253 H CA 1.463 57.495 56.048 -0.025 0.000 1.278 253 H CB 0.247 29.994 29.762 -0.024 0.000 1.451 253 H HN 0.505 nan 8.280 nan 0.000 0.516 254 T N -1.285 113.324 114.554 0.092 0.000 3.037 254 T HA 0.345 4.695 4.350 0.000 0.000 0.252 254 T C 1.219 175.945 174.700 0.044 0.000 1.073 254 T CA 0.190 62.327 62.100 0.061 0.000 1.091 254 T CB -0.128 68.783 68.868 0.072 0.000 0.935 254 T HN 0.253 nan 8.240 nan 0.000 0.488 255 A N 3.635 126.487 122.820 0.053 0.000 2.511 255 A HA 0.527 4.847 4.320 0.000 0.000 0.242 255 A C -2.006 175.592 177.584 0.023 0.000 1.069 255 A CA -1.060 51.056 52.037 0.132 0.000 0.763 255 A CB -0.334 18.752 19.000 0.143 0.000 1.001 255 A HN 0.369 nan 8.150 nan 0.000 0.498 256 P HA 0.390 nan 4.420 nan 0.000 0.274 256 P C -0.037 177.033 177.300 -0.383 0.000 1.260 256 P CA -0.349 62.425 63.100 -0.544 0.000 0.793 256 P CB -0.042 30.961 31.700 -1.162 0.000 1.048 257 F N -2.399 117.394 119.950 -0.262 0.000 3.069 257 F HA -0.203 4.324 4.527 0.000 0.000 0.285 257 F C 1.319 177.080 175.800 -0.065 0.000 0.827 257 F CA 0.765 58.669 58.000 -0.159 0.000 1.108 257 F CB -2.657 36.239 39.000 -0.173 0.000 1.252 257 F HN 0.627 nan 8.300 nan 0.000 0.483 258 G N -0.740 108.085 108.800 0.040 0.000 2.249 258 G HA2 -0.346 3.614 3.960 0.000 0.000 0.273 258 G HA3 -0.346 3.614 3.960 0.000 0.000 0.273 258 G C 0.272 175.202 174.900 0.050 0.000 1.036 258 G CA -0.199 44.921 45.100 0.033 0.000 0.824 258 G HN 0.693 nan 8.290 nan 0.000 0.504 259 c N 1.008 119.655 118.600 0.078 0.000 2.611 259 c HA 0.368 4.938 4.570 0.000 0.000 0.416 259 c C 0.753 174.847 174.090 0.006 0.000 1.366 259 c CA -0.334 56.037 56.329 0.071 0.000 1.761 259 c CB 0.497 43.075 42.510 0.114 0.000 2.619 259 c HN 0.563 nan 8.230 nan 0.000 0.606 260 Q N 3.259 123.060 119.800 0.001 0.000 2.271 260 Q HA 0.549 4.889 4.340 0.000 0.000 0.258 260 Q C -0.465 175.526 176.000 -0.015 0.000 0.936 260 Q CA -0.302 55.486 55.803 -0.025 0.000 0.909 260 Q CB 1.686 30.416 28.738 -0.013 0.000 1.253 260 Q HN 0.542 nan 8.270 nan 0.000 0.440 261 I N 1.548 122.097 120.570 -0.034 0.000 2.362 261 I HA 0.610 4.780 4.170 0.000 0.000 0.289 261 I C -0.148 175.982 176.117 0.021 0.000 0.994 261 I CA -0.690 60.619 61.300 0.015 0.000 1.158 261 I CB 1.070 39.072 38.000 0.003 0.000 1.315 261 I HN 0.544 nan 8.210 nan 0.000 0.451 262 A N 4.951 127.804 122.820 0.054 0.000 2.384 262 A HA 0.933 5.253 4.320 0.000 0.000 0.312 262 A C -0.031 177.569 177.584 0.028 0.000 1.113 262 A CA -0.421 51.633 52.037 0.028 0.000 0.779 262 A CB 1.709 20.720 19.000 0.017 0.000 1.307 262 A HN 0.736 nan 8.150 nan 0.000 0.436 263 T N -1.797 112.760 114.554 0.005 0.000 2.926 263 T HA 0.568 4.918 4.350 0.000 0.000 0.289 263 T C -0.023 174.664 174.700 -0.021 0.000 1.054 263 T CA -0.354 61.739 62.100 -0.013 0.000 1.015 263 T CB 1.064 69.930 68.868 -0.003 0.000 1.167 263 T HN 1.407 nan 8.240 nan 0.000 0.526 264 N N 1.858 120.538 118.700 -0.033 0.000 2.671 264 N HA -0.099 4.641 4.740 0.000 0.000 0.261 264 N C -2.424 173.069 175.510 -0.028 0.000 1.053 264 N CA 0.364 53.398 53.050 -0.025 0.000 0.732 264 N CB -0.898 37.586 38.487 -0.005 0.000 0.887 264 N HN 0.776 nan 8.380 nan 0.000 0.546 265 P HA 0.302 nan 4.420 nan 0.000 0.282 265 P C -0.386 176.854 177.300 -0.099 0.000 1.259 265 P CA -0.642 62.407 63.100 -0.086 0.000 0.826 265 P CB 0.885 32.533 31.700 -0.088 0.000 1.064 266 V N 3.009 122.818 119.914 -0.176 0.000 2.493 266 V HA 0.122 4.242 4.120 0.000 0.000 0.292 266 V C 1.074 177.061 176.094 -0.178 0.000 1.016 266 V CA 0.471 62.652 62.300 -0.199 0.000 1.097 266 V CB -0.953 30.654 31.823 -0.361 0.000 0.947 266 V HN 0.728 nan 8.190 nan 0.000 0.479 267 R N 3.977 124.481 120.500 0.007 0.000 2.663 267 R HA 0.809 5.149 4.340 0.000 0.000 0.267 267 R C -1.212 175.278 176.300 0.317 0.000 1.038 267 R CA -0.871 55.309 56.100 0.133 0.000 0.886 267 R CB 1.954 32.286 30.300 0.054 0.000 1.249 267 R HN 0.568 nan 8.270 nan 0.000 0.463 268 A N 2.137 125.164 122.820 0.344 0.000 2.260 268 A HA 0.572 4.892 4.320 0.000 0.000 0.314 268 A C -0.453 177.190 177.584 0.098 0.000 1.257 268 A CA -0.687 51.444 52.037 0.156 0.000 0.871 268 A CB 1.087 20.109 19.000 0.036 0.000 1.166 268 A HN 0.418 nan 8.150 nan 0.000 0.522 269 V N 3.353 123.304 119.914 0.062 0.000 2.459 269 V HA 0.346 4.466 4.120 0.000 0.000 0.295 269 V C -0.173 175.946 176.094 0.042 0.000 1.029 269 V CA -0.906 61.421 62.300 0.044 0.000 0.874 269 V CB 1.164 33.003 31.823 0.027 0.000 0.985 269 V HN 0.975 nan 8.190 nan 0.000 0.438 270 N N 1.335 120.061 118.700 0.043 0.000 2.738 270 N HA -0.173 4.567 4.740 0.000 0.000 0.249 270 N C -0.139 175.412 175.510 0.069 0.000 1.047 270 N CA 0.529 53.608 53.050 0.049 0.000 0.707 270 N CB -1.542 36.968 38.487 0.038 0.000 0.937 270 N HN 0.731 nan 8.380 nan 0.000 0.545 271 c N 0.748 119.398 118.600 0.085 0.000 2.576 271 c HA 0.510 5.080 4.570 0.000 0.000 0.401 271 c C 1.580 175.713 174.090 0.071 0.000 1.314 271 c CA -0.695 55.711 56.329 0.127 0.000 1.855 271 c CB -0.077 42.543 42.510 0.182 0.000 2.537 271 c HN 0.556 nan 8.230 nan 0.000 0.578 272 A N 3.934 126.896 122.820 0.236 0.000 3.004 272 A HA 0.497 4.817 4.320 0.000 0.000 0.286 272 A C -0.167 177.758 177.584 0.570 0.000 1.632 272 A CA 0.021 52.206 52.037 0.246 0.000 1.339 272 A CB -0.121 18.969 19.000 0.151 0.000 1.136 272 A HN 0.864 nan 8.150 nan 0.000 0.577 273 V N 2.170 122.098 119.914 0.025 0.000 2.577 273 V HA 0.725 4.845 4.120 0.000 0.000 0.303 273 V C 0.545 176.065 176.094 -0.957 0.000 1.042 273 V CA 0.956 62.058 62.300 -1.997 0.000 0.872 273 V CB 1.017 28.648 31.823 -6.987 0.000 0.998 273 V HN 2.141 nan 8.190 nan 0.000 0.423 274 G N 6.044 114.474 108.800 -0.617 0.000 2.601 274 G HA2 -0.210 3.750 3.960 0.000 0.000 0.252 274 G HA3 -0.210 3.750 3.960 0.000 0.000 0.252 274 G C -0.314 174.498 174.900 -0.147 0.000 1.294 274 G CA 0.266 45.196 45.100 -0.283 0.000 0.912 274 G HN 1.559 nan 8.290 nan 0.000 0.574 275 N N -1.179 117.455 118.700 -0.109 0.000 2.545 275 N HA 0.652 5.392 4.740 0.000 0.000 0.289 275 N C -0.678 174.793 175.510 -0.065 0.000 1.279 275 N CA -0.959 52.043 53.050 -0.080 0.000 0.824 275 N CB 2.200 40.643 38.487 -0.074 0.000 1.395 275 N HN 0.781 nan 8.380 nan 0.000 0.526 276 M N 0.645 120.212 119.600 -0.055 0.000 2.124 276 M HA 0.360 4.840 4.480 0.000 0.000 0.280 276 M C -2.955 173.328 176.300 -0.028 0.000 0.954 276 M CA -1.722 53.559 55.300 -0.030 0.000 0.958 276 M CB 2.255 34.850 32.600 -0.008 0.000 1.611 276 M HN 0.324 nan 8.290 nan 0.000 0.449 277 P HA 0.335 nan 4.420 nan 0.000 0.275 277 P C -1.188 176.111 177.300 -0.001 0.000 1.227 277 P CA 0.074 63.159 63.100 -0.024 0.000 0.781 277 P CB 0.565 32.250 31.700 -0.025 0.000 0.906 278 I N 1.365 121.934 120.570 -0.002 0.000 2.466 278 I HA 0.310 4.480 4.170 0.000 0.000 0.289 278 I C 0.006 176.121 176.117 -0.002 0.000 1.026 278 I CA -0.516 60.806 61.300 0.037 0.000 1.078 278 I CB 1.996 40.050 38.000 0.091 0.000 1.249 278 I HN 0.207 nan 8.210 nan 0.000 0.429 279 S N 7.494 123.191 115.700 -0.004 0.000 2.498 279 S HA 0.726 5.196 4.470 0.000 0.000 0.317 279 S C -0.800 173.729 174.600 -0.118 0.000 1.090 279 S CA -0.449 57.712 58.200 -0.065 0.000 1.089 279 S CB 0.482 63.643 63.200 -0.065 0.000 0.997 279 S HN 0.442 nan 8.310 nan 0.000 0.470 280 I N 3.905 124.372 120.570 -0.171 0.000 2.439 280 I HA 0.340 4.510 4.170 0.000 0.000 0.285 280 I C -0.458 175.510 176.117 -0.249 0.000 1.021 280 I CA -0.589 60.479 61.300 -0.386 0.000 1.091 280 I CB 1.805 39.525 38.000 -0.468 0.000 1.242 280 I HN 0.503 nan 8.210 nan 0.000 0.439 281 D N 8.085 128.320 120.400 -0.275 0.000 2.494 281 D HA 0.307 4.947 4.640 0.000 0.000 0.217 281 D C -0.073 176.163 176.300 -0.107 0.000 1.153 281 D CA -0.323 53.590 54.000 -0.145 0.000 0.954 281 D CB 0.565 41.295 40.800 -0.117 0.000 1.034 281 D HN 0.377 nan 8.370 nan 0.000 0.518 282 I N 5.322 125.898 120.570 0.010 0.000 2.517 282 I HA 0.096 4.266 4.170 0.000 0.000 0.285 282 I C -1.633 174.598 176.117 0.191 0.000 1.106 282 I CA -1.356 59.993 61.300 0.082 0.000 1.402 282 I CB 0.678 38.752 38.000 0.123 0.000 1.399 282 I HN 0.147 nan 8.210 nan 0.000 0.535 283 P HA 0.015 nan 4.420 nan 0.000 0.272 283 P C 0.412 177.839 177.300 0.210 0.000 1.230 283 P CA -0.201 62.978 63.100 0.133 0.000 0.788 283 P CB 0.935 32.688 31.700 0.088 0.000 0.949 284 E N 2.169 122.472 120.200 0.172 0.000 2.130 284 E HA -0.234 4.116 4.350 0.000 0.000 0.196 284 E C 1.959 178.662 176.600 0.171 0.000 0.998 284 E CA 2.024 58.520 56.400 0.160 0.000 0.806 284 E CB -0.706 29.032 29.700 0.063 0.000 0.738 284 E HN 0.511 nan 8.360 nan 0.000 0.459 285 A N 0.528 123.412 122.820 0.107 0.000 2.019 285 A HA -0.060 4.260 4.320 0.000 0.000 0.219 285 A C 2.327 179.926 177.584 0.024 0.000 1.164 285 A CA 1.609 53.687 52.037 0.069 0.000 0.644 285 A CB -0.691 18.339 19.000 0.050 0.000 0.805 285 A HN 0.409 nan 8.150 nan 0.000 0.449 286 A N -1.119 121.680 122.820 -0.036 0.000 2.014 286 A HA 0.275 4.595 4.320 0.000 0.000 0.218 286 A C 0.619 178.017 177.584 -0.310 0.000 1.163 286 A CA 0.236 52.137 52.037 -0.227 0.000 0.652 286 A CB -0.397 18.408 19.000 -0.324 0.000 0.808 286 A HN 0.363 nan 8.150 nan 0.000 0.449 287 F N 0.056 119.967 119.950 -0.064 0.000 2.371 287 F HA 0.435 4.962 4.527 0.000 0.000 0.329 287 F C 0.568 176.406 175.800 0.064 0.000 1.107 287 F CA 0.164 58.137 58.000 -0.046 0.000 1.137 287 F CB 1.283 40.150 39.000 -0.222 0.000 1.214 287 F HN -0.221 nan 8.300 nan 0.000 0.536 288 T N 2.855 117.595 114.554 0.310 0.000 2.812 288 T HA 0.392 4.742 4.350 0.000 0.000 0.282 288 T C -0.118 174.721 174.700 0.231 0.000 0.990 288 T CA -0.915 61.310 62.100 0.208 0.000 0.960 288 T CB 1.026 69.946 68.868 0.086 0.000 0.948 288 T HN 0.387 nan 8.240 nan 0.000 0.438 289 R N 1.615 122.184 120.500 0.116 0.000 2.679 289 R HA 0.163 4.503 4.340 0.000 0.000 0.268 289 R C 1.413 177.668 176.300 -0.075 0.000 1.044 289 R CA -0.358 55.670 56.100 -0.119 0.000 1.105 289 R CB 0.367 30.543 30.300 -0.206 0.000 0.989 289 R HN 0.414 nan 8.270 nan 0.000 0.447 290 V N 2.834 122.676 119.914 -0.120 0.000 2.324 290 V HA -0.272 3.848 4.120 0.000 0.000 0.250 290 V C 2.204 178.264 176.094 -0.057 0.000 1.060 290 V CA 1.854 64.112 62.300 -0.070 0.000 1.042 290 V CB -0.417 31.358 31.823 -0.080 0.000 0.650 290 V HN 0.647 nan 8.190 nan 0.000 0.450 291 V N 0.073 119.943 119.914 -0.073 0.000 2.407 291 V HA -0.227 3.893 4.120 0.000 0.000 0.248 291 V C 2.060 178.133 176.094 -0.035 0.000 1.055 291 V CA 2.095 64.363 62.300 -0.053 0.000 1.049 291 V CB -0.669 31.117 31.823 -0.062 0.000 0.662 291 V HN 0.579 nan 8.190 nan 0.000 0.455 292 D N 0.181 120.561 120.400 -0.033 0.000 2.347 292 D HA 0.159 4.799 4.640 0.000 0.000 0.215 292 D C 0.815 177.111 176.300 -0.007 0.000 0.976 292 D CA 0.808 54.800 54.000 -0.013 0.000 0.884 292 D CB 0.182 40.981 40.800 -0.002 0.000 0.915 292 D HN 0.499 nan 8.370 nan 0.000 0.526 293 A N 1.403 124.217 122.820 -0.010 0.000 2.306 293 A HA 0.547 4.867 4.320 0.000 0.000 0.330 293 A C -2.460 175.116 177.584 -0.013 0.000 1.146 293 A CA -1.387 50.644 52.037 -0.009 0.000 0.827 293 A CB 0.717 19.713 19.000 -0.006 0.000 1.178 293 A HN -0.172 nan 8.150 nan 0.000 0.490 294 P HA 0.156 nan 4.420 nan 0.000 0.269 294 P C -0.360 176.932 177.300 -0.013 0.000 1.209 294 P CA 0.086 63.179 63.100 -0.011 0.000 0.776 294 P CB 0.834 32.525 31.700 -0.015 0.000 0.876 295 S N 2.332 118.032 115.700 -0.001 0.000 2.429 295 S HA 0.489 4.959 4.470 0.000 0.000 0.302 295 S C -0.736 173.874 174.600 0.017 0.000 1.115 295 S CA -0.496 57.705 58.200 0.002 0.000 1.095 295 S CB -0.469 62.732 63.200 0.002 0.000 0.987 295 S HN 0.161 nan 8.310 nan 0.000 0.474 296 L N 4.944 126.174 121.223 0.013 0.000 2.307 296 L HA 0.638 4.978 4.340 0.000 0.000 0.284 296 L C 0.557 177.453 176.870 0.043 0.000 1.023 296 L CA 0.073 54.936 54.840 0.037 0.000 0.810 296 L CB 1.974 44.035 42.059 0.003 0.000 1.231 296 L HN 0.856 nan 8.230 nan 0.000 0.423 297 T N -2.362 112.230 114.554 0.064 0.000 2.838 297 T HA 0.429 4.779 4.350 0.000 0.000 0.292 297 T C -0.690 174.044 174.700 0.057 0.000 1.113 297 T CA -0.858 61.270 62.100 0.047 0.000 1.008 297 T CB 1.503 70.390 68.868 0.032 0.000 1.259 297 T HN 0.529 nan 8.240 nan 0.000 0.520 298 D N 0.392 120.814 120.400 0.036 0.000 2.686 298 D HA -0.140 4.500 4.640 0.000 0.000 0.235 298 D C -0.366 175.959 176.300 0.041 0.000 1.160 298 D CA 0.703 54.720 54.000 0.028 0.000 0.645 298 D CB -1.083 39.726 40.800 0.016 0.000 1.039 298 D HN 0.618 nan 8.370 nan 0.000 0.423 299 M N 0.272 119.901 119.600 0.049 0.000 2.216 299 M HA 0.223 4.703 4.480 0.000 0.000 0.356 299 M C 0.427 176.747 176.300 0.034 0.000 1.205 299 M CA 0.340 55.676 55.300 0.060 0.000 1.122 299 M CB 1.526 34.162 32.600 0.061 0.000 1.571 299 M HN -0.179 nan 8.290 nan 0.000 0.464 300 S N 1.424 117.144 115.700 0.033 0.000 2.549 300 S HA 0.596 5.066 4.470 0.000 0.000 0.280 300 S C -1.632 172.971 174.600 0.005 0.000 1.109 300 S CA -0.837 57.371 58.200 0.013 0.000 0.905 300 S CB 2.229 65.434 63.200 0.008 0.000 1.081 300 S HN 0.873 nan 8.310 nan 0.000 0.477 301 c N 3.178 121.765 118.600 -0.022 0.000 2.482 301 c HA 0.781 5.351 4.570 0.000 0.000 0.317 301 c C -1.352 172.711 174.090 -0.045 0.000 1.197 301 c CA -0.381 55.918 56.329 -0.050 0.000 1.432 301 c CB 0.210 42.638 42.510 -0.136 0.000 2.062 301 c HN 1.039 nan 8.230 nan 0.000 0.471 302 E N 4.044 124.237 120.200 -0.013 0.000 2.272 302 E HA 0.653 5.003 4.350 0.000 0.000 0.269 302 E C -1.674 174.957 176.600 0.053 0.000 0.877 302 E CA -0.777 55.630 56.400 0.012 0.000 0.755 302 E CB 1.841 31.556 29.700 0.024 0.000 1.192 302 E HN 0.363 nan 8.360 nan 0.000 0.422 303 V N 4.617 124.578 119.914 0.078 0.000 2.257 303 V HA 0.200 4.320 4.120 0.000 0.000 0.269 303 V C -1.383 174.794 176.094 0.138 0.000 1.040 303 V CA -1.122 61.279 62.300 0.167 0.000 0.813 303 V CB 0.769 32.742 31.823 0.249 0.000 1.065 303 V HN 0.766 nan 8.190 nan 0.000 0.457 304 P HA 0.173 nan 4.420 nan 0.000 0.227 304 P C 0.274 177.632 177.300 0.097 0.000 1.161 304 P CA 0.598 63.752 63.100 0.091 0.000 0.788 304 P CB 0.800 32.542 31.700 0.069 0.000 0.822 305 A N -0.986 121.897 122.820 0.105 0.000 2.437 305 A HA 0.586 4.906 4.320 0.000 0.000 0.293 305 A C -1.435 176.185 177.584 0.060 0.000 1.038 305 A CA -0.480 51.608 52.037 0.085 0.000 0.708 305 A CB 1.007 20.033 19.000 0.044 0.000 1.251 305 A HN 0.174 nan 8.150 nan 0.000 0.409 306 c N 1.458 120.102 118.600 0.074 0.000 2.811 306 c HA 0.851 5.421 4.570 0.000 0.000 0.352 306 c C -0.618 173.483 174.090 0.020 0.000 1.098 306 c CA 0.074 56.401 56.329 -0.003 0.000 1.295 306 c CB 1.121 43.677 42.510 0.078 0.000 1.758 306 c HN 0.946 nan 8.230 nan 0.000 0.488 307 T N 3.664 118.183 114.554 -0.057 0.000 2.890 307 T HA 0.356 4.706 4.350 0.000 0.000 0.295 307 T C -0.823 173.825 174.700 -0.087 0.000 0.993 307 T CA -0.236 61.819 62.100 -0.075 0.000 0.979 307 T CB 0.493 69.318 68.868 -0.071 0.000 0.967 307 T HN 0.827 nan 8.240 nan 0.000 0.441 308 H N 1.241 120.301 119.070 -0.017 0.000 3.015 308 H HA 0.654 5.210 4.556 0.000 0.000 0.268 308 H C 0.228 175.566 175.328 0.017 0.000 1.113 308 H CA -0.592 55.449 56.048 -0.011 0.000 1.479 308 H CB 0.053 29.803 29.762 -0.021 0.000 1.493 308 H HN 0.464 nan 8.280 nan 0.000 0.486 309 S N 1.616 117.409 115.700 0.155 0.000 2.705 309 S HA 0.326 4.796 4.470 0.000 0.000 0.280 309 S C 0.622 175.979 174.600 1.263 0.000 1.174 309 S CA -0.502 57.874 58.200 0.292 0.000 0.823 309 S CB 1.240 64.564 63.200 0.206 0.000 1.162 309 S HN 0.425 nan 8.310 nan 0.000 0.487 310 S N 1.505 117.702 115.700 0.828 0.000 2.423 310 S HA -0.010 4.460 4.470 0.000 0.000 0.231 310 S C 0.753 166.454 174.600 -14.831 0.000 1.014 310 S CA 1.329 47.349 58.200 -20.302 0.000 0.965 310 S CB -0.735 57.739 63.200 -7.877 0.000 0.785 310 S HN 0.872 nan 8.310 nan 0.000 0.495 311 D N -0.000 117.737 120.400 -4.438 0.000 2.529 311 D HA 0.130 4.770 4.640 0.000 0.000 0.273 311 D C -0.775 174.919 176.300 -1.010 0.000 1.197 311 D CA -0.850 52.122 54.000 -1.714 0.000 1.070 311 D CB 0.122 40.524 40.800 -0.664 0.000 1.134 311 D HN 0.126 nan 8.370 nan 0.000 0.590 312 F N 0.042 119.739 119.950 -0.421 0.000 2.651 312 F HA 0.339 4.866 4.527 0.000 0.000 0.347 312 F C 1.709 177.340 175.800 -0.283 0.000 1.284 312 F CA -0.339 57.481 58.000 -0.300 0.000 1.175 312 F CB 0.335 39.207 39.000 -0.212 0.000 1.542 312 F HN 0.513 nan 8.300 nan 0.000 0.661 313 G N 1.191 109.862 108.800 -0.214 0.000 2.985 313 G HA2 0.231 4.191 3.960 0.000 0.000 0.209 313 G HA3 0.231 4.191 3.960 0.000 0.000 0.209 313 G C 0.755 175.466 174.900 -0.313 0.000 1.165 313 G CA 0.117 45.097 45.100 -0.200 0.000 0.776 313 G HN 0.703 nan 8.290 nan 0.000 0.541 314 G N -0.537 107.887 108.800 -0.627 0.000 2.388 314 G HA2 0.497 4.457 3.960 0.000 0.000 0.330 314 G HA3 0.497 4.457 3.960 0.000 0.000 0.330 314 G C -1.384 173.102 174.900 -0.691 0.000 1.142 314 G CA -0.345 44.050 45.100 -1.175 0.000 0.908 314 G HN 0.107 nan 8.290 nan 0.000 0.473 315 V N 0.820 120.613 119.914 -0.203 0.000 2.487 315 V HA 0.767 4.887 4.120 0.000 0.000 0.298 315 V C 0.091 176.393 176.094 0.346 0.000 1.028 315 V CA -0.691 61.667 62.300 0.096 0.000 0.860 315 V CB 1.394 33.245 31.823 0.047 0.000 0.991 315 V HN 1.147 nan 8.190 nan 0.000 0.427 316 A N 5.864 128.904 122.820 0.366 0.000 2.374 316 A HA 0.897 5.217 4.320 0.000 0.000 0.305 316 A C -0.969 176.710 177.584 0.159 0.000 1.053 316 A CA -0.484 51.728 52.037 0.291 0.000 0.726 316 A CB 1.055 20.239 19.000 0.308 0.000 1.229 316 A HN 0.766 nan 8.150 nan 0.000 0.431 317 I N 3.203 123.838 120.570 0.108 0.000 2.328 317 I HA 0.334 4.504 4.170 0.000 0.000 0.287 317 I C -0.802 175.354 176.117 0.065 0.000 1.012 317 I CA -0.107 61.241 61.300 0.080 0.000 1.195 317 I CB 1.194 39.232 38.000 0.063 0.000 1.350 317 I HN 0.482 nan 8.210 nan 0.000 0.464 318 I N 6.968 127.589 120.570 0.086 0.000 2.330 318 I HA 0.305 4.475 4.170 0.000 0.000 0.289 318 I C -0.010 176.200 176.117 0.156 0.000 1.001 318 I CA -0.597 60.760 61.300 0.096 0.000 1.193 318 I CB 0.894 38.944 38.000 0.084 0.000 1.345 318 I HN 0.446 nan 8.210 nan 0.000 0.461 319 K N 6.518 126.974 120.400 0.094 0.000 2.174 319 K HA 0.524 4.844 4.320 0.000 0.000 0.275 319 K C -1.118 175.547 176.600 0.107 0.000 1.015 319 K CA -0.422 55.884 56.287 0.032 0.000 0.933 319 K CB 1.226 33.713 32.500 -0.022 0.000 1.025 319 K HN 0.512 nan 8.250 nan 0.000 0.463 320 Y N -1.726 118.573 120.300 -0.002 0.000 2.655 320 Y HA 0.701 5.251 4.550 0.000 0.000 0.336 320 Y C -1.559 174.340 175.900 -0.002 0.000 1.154 320 Y CA -1.572 56.527 58.100 -0.002 0.000 1.055 320 Y CB 1.356 39.815 38.460 -0.001 0.000 1.295 320 Y HN 0.425 nan 8.280 nan 0.000 0.465 321 A N 1.466 124.394 122.820 0.180 0.000 2.409 321 A HA 0.836 5.156 4.320 0.000 0.000 0.300 321 A C -0.886 176.809 177.584 0.184 0.000 1.273 321 A CA -0.251 51.847 52.037 0.101 0.000 0.774 321 A CB -0.202 18.823 19.000 0.042 0.000 1.144 321 A HN 1.372 nan 8.150 nan 0.000 0.472 322 A N 1.719 124.686 122.820 0.245 0.000 2.301 322 A HA 0.588 4.908 4.320 0.000 0.000 0.312 322 A C 1.352 178.992 177.584 0.093 0.000 1.182 322 A CA 0.173 52.319 52.037 0.182 0.000 0.826 322 A CB 0.421 19.562 19.000 0.235 0.000 1.134 322 A HN 1.720 nan 8.150 nan 0.000 0.501 323 S N 1.765 117.498 115.700 0.056 0.000 2.402 323 S HA -0.036 4.434 4.470 0.000 0.000 0.229 323 S C 0.687 175.305 174.600 0.029 0.000 1.021 323 S CA 1.274 59.494 58.200 0.033 0.000 0.974 323 S CB -0.487 62.724 63.200 0.019 0.000 0.800 323 S HN 0.919 nan 8.310 nan 0.000 0.484 324 K N -0.342 120.077 120.400 0.032 0.000 2.533 324 K HA 0.496 4.816 4.320 0.000 0.000 0.284 324 K C -1.459 175.160 176.600 0.032 0.000 1.025 324 K CA -1.201 55.102 56.287 0.026 0.000 0.900 324 K CB 1.218 33.726 32.500 0.013 0.000 1.519 324 K HN -0.060 nan 8.250 nan 0.000 0.432 325 K N 0.047 120.463 120.400 0.026 0.000 2.237 325 K HA 0.513 4.833 4.320 0.000 0.000 0.270 325 K C -0.414 176.191 176.600 0.009 0.000 1.015 325 K CA 0.348 56.650 56.287 0.025 0.000 0.949 325 K CB 0.863 33.377 32.500 0.022 0.000 0.976 325 K HN 0.826 nan 8.250 nan 0.000 0.472 326 G N 2.108 110.909 108.800 0.001 0.000 2.320 326 G HA2 0.084 4.044 3.960 0.000 0.000 0.297 326 G HA3 0.084 4.044 3.960 0.000 0.000 0.297 326 G C -1.789 173.094 174.900 -0.028 0.000 1.344 326 G CA -0.956 44.136 45.100 -0.013 0.000 0.851 326 G HN 0.478 nan 8.290 nan 0.000 0.567 327 K N -0.621 119.757 120.400 -0.035 0.000 2.183 327 K HA 0.612 4.932 4.320 0.000 0.000 0.274 327 K C -0.804 175.762 176.600 -0.056 0.000 1.009 327 K CA -0.383 55.875 56.287 -0.048 0.000 0.888 327 K CB 1.613 34.084 32.500 -0.050 0.000 1.078 327 K HN 0.449 nan 8.250 nan 0.000 0.459 328 c N 2.368 120.925 118.600 -0.072 0.000 2.417 328 c HA 0.596 5.166 4.570 0.000 0.000 0.324 328 c C 0.305 174.359 174.090 -0.060 0.000 1.240 328 c CA -0.844 55.440 56.329 -0.075 0.000 1.632 328 c CB 1.032 43.471 42.510 -0.119 0.000 2.241 328 c HN 0.895 nan 8.230 nan 0.000 0.499 329 A N 2.815 125.610 122.820 -0.041 0.000 2.363 329 A HA 0.619 4.939 4.320 0.000 0.000 0.270 329 A C -0.424 177.162 177.584 0.004 0.000 1.121 329 A CA -0.101 51.924 52.037 -0.020 0.000 0.800 329 A CB 0.279 19.268 19.000 -0.018 0.000 1.052 329 A HN 0.767 nan 8.150 nan 0.000 0.493 330 V N 4.321 124.252 119.914 0.029 0.000 2.384 330 V HA 0.446 4.566 4.120 0.000 0.000 0.287 330 V C -0.050 176.130 176.094 0.145 0.000 1.020 330 V CA -0.319 62.014 62.300 0.055 0.000 0.850 330 V CB 1.040 32.876 31.823 0.022 0.000 0.987 330 V HN 0.976 nan 8.190 nan 0.000 0.436 331 H N 2.373 121.459 119.070 0.026 0.000 2.974 331 H HA 0.363 4.919 4.556 0.000 0.000 0.366 331 H C -0.939 174.426 175.328 0.063 0.000 1.155 331 H CA -0.334 55.741 56.048 0.046 0.000 1.186 331 H CB 2.456 32.244 29.762 0.044 0.000 1.799 331 H HN 0.606 nan 8.280 nan 0.000 0.541 332 S N 3.741 119.187 115.700 -0.424 0.000 2.489 332 S HA 0.131 4.601 4.470 0.000 0.000 0.277 332 S C 1.190 175.685 174.600 -0.176 0.000 1.230 332 S CA -0.681 57.392 58.200 -0.213 0.000 1.053 332 S CB 0.289 63.361 63.200 -0.213 0.000 0.955 332 S HN 0.543 nan 8.310 nan 0.000 0.488 333 M N 3.513 123.129 119.600 0.025 0.000 2.561 333 M HA 0.100 4.580 4.480 0.000 0.000 0.238 333 M C 0.281 176.623 176.300 0.069 0.000 1.131 333 M CA 0.445 55.798 55.300 0.089 0.000 1.046 333 M CB -0.952 31.709 32.600 0.102 0.000 1.532 333 M HN 0.452 nan 8.290 nan 0.000 0.497 334 T N 0.978 115.558 114.554 0.043 0.000 2.779 334 T HA 0.309 4.659 4.350 0.000 0.000 0.280 334 T C 1.083 175.784 174.700 0.001 0.000 0.987 334 T CA -0.597 61.528 62.100 0.042 0.000 0.966 334 T CB 1.424 70.338 68.868 0.077 0.000 0.933 334 T HN 0.141 nan 8.240 nan 0.000 0.442 335 N N 2.077 120.789 118.700 0.021 0.000 2.453 335 N HA -0.058 4.682 4.740 0.000 0.000 0.183 335 N C 1.785 177.298 175.510 0.006 0.000 1.041 335 N CA 0.475 53.537 53.050 0.021 0.000 0.900 335 N CB -0.021 38.490 38.487 0.040 0.000 0.961 335 N HN 0.727 nan 8.380 nan 0.000 0.443 336 A N 0.251 123.068 122.820 -0.005 0.000 2.206 336 A HA 0.163 4.483 4.320 0.000 0.000 0.211 336 A C 0.699 178.250 177.584 -0.054 0.000 1.158 336 A CA 0.281 52.310 52.037 -0.014 0.000 0.761 336 A CB 0.362 19.360 19.000 -0.004 0.000 0.801 336 A HN 0.007 nan 8.150 nan 0.000 0.473 337 V N -0.685 119.160 119.914 -0.114 0.000 2.656 337 V HA 0.558 4.678 4.120 0.000 0.000 0.307 337 V C -0.300 175.701 176.094 -0.155 0.000 1.051 337 V CA -0.417 61.745 62.300 -0.231 0.000 0.893 337 V CB 1.791 33.206 31.823 -0.679 0.000 0.999 337 V HN 0.181 nan 8.190 nan 0.000 0.426 338 T N 5.220 119.742 114.554 -0.053 0.000 2.861 338 T HA 0.733 5.083 4.350 0.000 0.000 0.287 338 T C -0.854 173.974 174.700 0.213 0.000 1.003 338 T CA -0.296 61.834 62.100 0.050 0.000 0.977 338 T CB 0.838 69.763 68.868 0.095 0.000 0.996 338 T HN 0.431 nan 8.240 nan 0.000 0.448 339 I N 4.790 125.445 120.570 0.143 0.000 2.359 339 I HA 0.477 4.647 4.170 0.000 0.000 0.294 339 I C 1.685 177.790 176.117 -0.021 0.000 0.987 339 I CA -0.861 60.509 61.300 0.118 0.000 1.225 339 I CB 1.645 39.675 38.000 0.050 0.000 1.366 339 I HN 0.654 nan 8.210 nan 0.000 0.466 340 R N 3.269 123.499 120.500 -0.450 0.000 2.075 340 R HA -0.067 4.273 4.340 0.000 0.000 0.232 340 R C 0.065 176.167 176.300 -0.330 0.000 1.126 340 R CA 1.161 56.756 56.100 -0.842 0.000 0.963 340 R CB 0.213 29.716 30.300 -1.328 0.000 0.858 340 R HN 0.590 nan 8.270 nan 0.000 0.435 341 E N -0.814 119.265 120.200 -0.201 0.000 2.316 341 E HA 0.099 4.449 4.350 0.000 0.000 0.275 341 E C 0.021 176.598 176.600 -0.039 0.000 1.029 341 E CA 0.269 56.608 56.400 -0.101 0.000 0.871 341 E CB 1.606 31.265 29.700 -0.068 0.000 1.022 341 E HN 0.324 nan 8.360 nan 0.000 0.418 342 A N 3.577 126.382 122.820 -0.024 0.000 2.035 342 A HA 0.109 4.429 4.320 0.000 0.000 0.208 342 A C 0.442 178.023 177.584 -0.005 0.000 1.206 342 A CA 0.335 52.377 52.037 0.010 0.000 0.773 342 A CB 0.351 19.358 19.000 0.010 0.000 0.878 342 A HN 0.545 nan 8.150 nan 0.000 0.469 343 E N -0.217 119.966 120.200 -0.027 0.000 2.304 343 E HA 0.519 4.869 4.350 0.000 0.000 0.277 343 E C -1.787 174.788 176.600 -0.042 0.000 0.898 343 E CA -0.665 55.712 56.400 -0.038 0.000 0.764 343 E CB 1.702 31.372 29.700 -0.051 0.000 1.216 343 E HN 0.421 nan 8.360 nan 0.000 0.419 344 I N -0.062 120.479 120.570 -0.049 0.000 2.828 344 I HA 0.539 4.709 4.170 0.000 0.000 0.302 344 I C -0.792 175.292 176.117 -0.055 0.000 1.101 344 I CA -0.683 60.589 61.300 -0.047 0.000 1.031 344 I CB 2.012 39.987 38.000 -0.042 0.000 1.231 344 I HN 0.418 nan 8.210 nan 0.000 0.427 345 E N 3.703 123.883 120.200 -0.033 0.000 2.200 345 E HA 0.525 4.875 4.350 0.000 0.000 0.283 345 E C -0.870 175.725 176.600 -0.008 0.000 1.015 345 E CA -0.826 55.560 56.400 -0.023 0.000 0.819 345 E CB 1.447 31.145 29.700 -0.004 0.000 1.081 345 E HN 0.671 nan 8.360 nan 0.000 0.397 346 V N 1.689 121.586 119.914 -0.028 0.000 2.713 346 V HA 0.438 4.558 4.120 0.000 0.000 0.307 346 V C 0.305 176.471 176.094 0.121 0.000 1.052 346 V CA -0.467 61.845 62.300 0.019 0.000 0.967 346 V CB 1.765 33.463 31.823 -0.208 0.000 1.019 346 V HN 0.814 nan 8.190 nan 0.000 0.459 347 E N 2.372 122.716 120.200 0.240 0.000 2.520 347 E HA 0.516 4.866 4.350 0.000 0.000 0.201 347 E C 0.859 177.536 176.600 0.129 0.000 0.894 347 E CA 1.205 57.688 56.400 0.138 0.000 1.161 347 E CB 1.058 30.813 29.700 0.092 0.000 1.137 347 E HN 1.119 nan 8.360 nan 0.000 0.510 348 G N 0.198 109.088 108.800 0.151 0.000 3.019 348 G HA2 0.018 3.978 3.960 0.000 0.000 0.125 348 G HA3 0.018 3.978 3.960 0.000 0.000 0.125 348 G C -1.179 173.701 174.900 -0.034 0.000 1.193 348 G CA -0.171 44.975 45.100 0.077 0.000 1.432 348 G HN 0.142 nan 8.290 nan 0.000 0.687 349 N N 1.574 120.211 118.700 -0.106 0.000 3.298 349 N HA 0.415 5.155 4.740 0.000 0.000 0.292 349 N C -0.260 175.076 175.510 -0.290 0.000 1.271 349 N CA 0.324 53.262 53.050 -0.187 0.000 1.184 349 N CB 1.471 39.898 38.487 -0.099 0.000 1.452 349 N HN 0.329 nan 8.380 nan 0.000 0.534 350 S N 0.648 115.994 115.700 -0.590 0.000 2.841 350 S HA 0.487 4.957 4.470 0.000 0.000 0.318 350 S C -1.269 172.859 174.600 -0.787 0.000 1.127 350 S CA -0.582 57.293 58.200 -0.542 0.000 0.883 350 S CB 1.422 64.437 63.200 -0.307 0.000 1.271 350 S HN 0.580 nan 8.310 nan 0.000 0.567 351 Q N 0.635 120.241 119.800 -0.323 0.000 2.423 351 Q HA 0.753 5.093 4.340 0.000 0.000 0.278 351 Q C -1.379 174.740 176.000 0.199 0.000 1.097 351 Q CA -1.068 54.704 55.803 -0.051 0.000 0.809 351 Q CB 1.456 30.177 28.738 -0.029 0.000 1.391 351 Q HN 0.581 nan 8.270 nan 0.000 0.428 352 L N -1.647 119.737 121.223 0.269 0.000 2.354 352 L HA 0.640 4.980 4.340 0.000 0.000 0.269 352 L C -0.814 176.124 176.870 0.112 0.000 1.005 352 L CA -0.825 54.128 54.840 0.189 0.000 0.819 352 L CB 2.188 44.343 42.059 0.160 0.000 1.311 352 L HN 0.769 nan 8.230 nan 0.000 0.423 353 Q N 2.823 122.671 119.800 0.079 0.000 2.333 353 Q HA 0.719 5.059 4.340 0.000 0.000 0.268 353 Q C -1.253 174.782 176.000 0.058 0.000 1.007 353 Q CA -0.724 55.120 55.803 0.069 0.000 0.810 353 Q CB 2.009 30.777 28.738 0.051 0.000 1.264 353 Q HN 0.833 nan 8.270 nan 0.000 0.452 354 I N -0.615 120.007 120.570 0.087 0.000 2.846 354 I HA 0.649 4.819 4.170 0.000 0.000 0.307 354 I C -0.673 175.515 176.117 0.119 0.000 1.053 354 I CA -0.811 60.539 61.300 0.083 0.000 1.050 354 I CB 2.485 40.544 38.000 0.100 0.000 1.239 354 I HN 0.248 nan 8.210 nan 0.000 0.439 355 S N 3.504 119.228 115.700 0.040 0.000 2.454 355 S HA 0.744 5.214 4.470 0.000 0.000 0.306 355 S C -0.743 173.940 174.600 0.139 0.000 1.100 355 S CA -0.526 57.682 58.200 0.013 0.000 1.087 355 S CB 0.931 64.039 63.200 -0.154 0.000 1.019 355 S HN 0.573 nan 8.310 nan 0.000 0.480 356 F N 0.028 120.063 119.950 0.143 0.000 2.588 356 F HA 0.874 5.401 4.527 0.000 0.000 0.314 356 F C -0.332 175.581 175.800 0.188 0.000 1.069 356 F CA -0.952 57.160 58.000 0.186 0.000 0.931 356 F CB 1.399 40.364 39.000 -0.058 0.000 1.260 356 F HN 0.415 nan 8.300 nan 0.000 0.465 357 S N 1.263 117.083 115.700 0.200 0.000 2.502 357 S HA 0.747 5.218 4.470 0.000 0.000 0.304 357 S C -0.994 173.609 174.600 0.004 0.000 1.097 357 S CA -0.184 57.931 58.200 -0.142 0.000 1.045 357 S CB 1.448 64.270 63.200 -0.629 0.000 1.019 357 S HN 1.096 nan 8.310 nan 0.000 0.481 358 T N 2.188 116.763 114.554 0.036 0.000 2.853 358 T HA 0.654 5.004 4.350 0.000 0.000 0.311 358 T C 0.174 174.930 174.700 0.094 0.000 1.307 358 T CA 0.191 62.329 62.100 0.064 0.000 1.019 358 T CB 1.285 70.202 68.868 0.082 0.000 1.264 358 T HN 0.717 nan 8.240 nan 0.000 0.497 359 A N 2.396 125.243 122.820 0.045 0.000 2.252 359 A HA 0.500 4.820 4.320 0.000 0.000 0.213 359 A C 0.343 177.843 177.584 -0.140 0.000 1.188 359 A CA 0.075 52.117 52.037 0.008 0.000 0.863 359 A CB -0.133 18.855 19.000 -0.020 0.000 0.893 359 A HN 0.546 nan 8.150 nan 0.000 0.495 360 L N -0.071 121.096 121.223 -0.092 0.000 2.367 360 L HA 0.362 4.702 4.340 0.000 0.000 0.275 360 L C 1.572 178.336 176.870 -0.176 0.000 1.129 360 L CA 0.533 55.292 54.840 -0.133 0.000 0.839 360 L CB 1.186 43.226 42.059 -0.032 0.000 1.133 360 L HN 0.264 nan 8.230 nan 0.000 0.453 361 A N 1.930 124.585 122.820 -0.274 0.000 1.970 361 A HA 0.038 4.358 4.320 0.000 0.000 0.216 361 A C 0.992 178.557 177.584 -0.033 0.000 1.170 361 A CA 0.775 52.712 52.037 -0.168 0.000 0.645 361 A CB -0.055 18.840 19.000 -0.175 0.000 0.816 361 A HN 0.607 nan 8.150 nan 0.000 0.447 362 S N 0.372 116.059 115.700 -0.021 0.000 2.516 362 S HA 0.594 5.064 4.470 0.000 0.000 0.268 362 S C -0.327 174.305 174.600 0.053 0.000 1.251 362 S CA -0.170 58.042 58.200 0.021 0.000 1.153 362 S CB 0.953 64.163 63.200 0.016 0.000 1.009 362 S HN 0.625 nan 8.310 nan 0.000 0.479 363 A N 3.153 126.036 122.820 0.105 0.000 2.294 363 A HA 0.484 4.804 4.320 0.000 0.000 0.316 363 A C 0.096 177.802 177.584 0.203 0.000 1.359 363 A CA -0.573 51.564 52.037 0.167 0.000 0.956 363 A CB 0.302 19.433 19.000 0.220 0.000 1.155 363 A HN 0.654 nan 8.150 nan 0.000 0.544 364 E N 2.514 122.803 120.200 0.148 0.000 2.114 364 E HA 0.506 4.856 4.350 0.000 0.000 0.266 364 E C -1.360 175.256 176.600 0.026 0.000 0.896 364 E CA -0.202 56.218 56.400 0.033 0.000 0.750 364 E CB 1.268 31.067 29.700 0.164 0.000 1.121 364 E HN 0.632 nan 8.360 nan 0.000 0.413 365 F N -0.466 119.240 119.950 -0.407 0.000 2.613 365 F HA 0.627 5.154 4.527 0.000 0.000 0.314 365 F C -0.636 174.937 175.800 -0.378 0.000 1.075 365 F CA -1.457 56.353 58.000 -0.317 0.000 0.945 365 F CB 1.143 39.982 39.000 -0.269 0.000 1.310 365 F HN 0.029 nan 8.300 nan 0.000 0.467 366 R N 1.503 121.977 120.500 -0.043 0.000 2.393 366 R HA 0.730 5.070 4.340 0.000 0.000 0.310 366 R C -1.544 174.772 176.300 0.027 0.000 0.968 366 R CA -1.047 55.022 56.100 -0.052 0.000 0.867 366 R CB 2.177 32.505 30.300 0.045 0.000 1.124 366 R HN 0.619 nan 8.270 nan 0.000 0.450 367 V N 3.277 123.181 119.914 -0.017 0.000 2.384 367 V HA 0.212 4.332 4.120 0.000 0.000 0.287 367 V C -0.184 175.930 176.094 0.033 0.000 1.020 367 V CA -0.677 61.643 62.300 0.033 0.000 0.850 367 V CB 1.446 33.282 31.823 0.022 0.000 0.987 367 V HN 0.693 nan 8.190 nan 0.000 0.436 368 Q N 3.886 123.726 119.800 0.066 0.000 2.390 368 Q HA 0.500 4.840 4.340 0.000 0.000 0.249 368 Q C -1.339 174.687 176.000 0.042 0.000 0.996 368 Q CA -0.359 55.480 55.803 0.061 0.000 0.899 368 Q CB 1.516 30.310 28.738 0.092 0.000 1.216 368 Q HN 0.651 nan 8.270 nan 0.000 0.465 369 V N 4.875 124.790 119.914 0.002 0.000 2.328 369 V HA 0.206 4.326 4.120 0.000 0.000 0.278 369 V C 0.753 176.818 176.094 -0.048 0.000 1.021 369 V CA -0.553 61.723 62.300 -0.040 0.000 0.838 369 V CB 0.139 31.904 31.823 -0.095 0.000 0.999 369 V HN 1.161 nan 8.190 nan 0.000 0.447 370 c N 3.970 122.546 118.600 -0.039 0.000 1.440 370 c HA -0.269 4.301 4.570 0.000 0.000 0.081 370 c C 2.191 176.275 174.090 -0.010 0.000 0.614 370 c CA 1.223 57.533 56.329 -0.031 0.000 0.721 370 c CB -1.562 40.919 42.510 -0.049 0.000 3.213 370 c HN 0.884 nan 8.230 nan 0.000 1.086 371 S N 0.093 115.787 115.700 -0.011 0.000 2.593 371 S HA 0.256 4.726 4.470 0.000 0.000 0.236 371 S C -0.164 174.438 174.600 0.003 0.000 0.991 371 S CA 0.493 58.693 58.200 -0.001 0.000 0.963 371 S CB 0.555 63.751 63.200 -0.006 0.000 0.865 371 S HN 0.781 nan 8.310 nan 0.000 0.488 372 T N 2.221 116.776 114.554 0.002 0.000 2.829 372 T HA 0.433 4.783 4.350 0.000 0.000 0.280 372 T C -0.524 174.184 174.700 0.013 0.000 0.999 372 T CA -0.572 61.533 62.100 0.008 0.000 0.983 372 T CB 1.832 70.704 68.868 0.007 0.000 0.968 372 T HN 0.105 nan 8.240 nan 0.000 0.446 373 Q N 1.245 121.057 119.800 0.020 0.000 2.230 373 Q HA 0.700 5.040 4.340 0.000 0.000 0.253 373 Q C -1.071 174.940 176.000 0.019 0.000 0.919 373 Q CA -0.763 55.055 55.803 0.025 0.000 0.908 373 Q CB 2.390 31.149 28.738 0.036 0.000 1.245 373 Q HN 0.443 nan 8.270 nan 0.000 0.437 374 V N 2.448 122.364 119.914 0.004 0.000 2.638 374 V HA 0.272 4.392 4.120 0.000 0.000 0.306 374 V C -1.436 174.627 176.094 -0.052 0.000 1.052 374 V CA -0.624 61.670 62.300 -0.009 0.000 0.885 374 V CB 1.764 33.578 31.823 -0.014 0.000 0.999 374 V HN 0.858 nan 8.190 nan 0.000 0.424 375 H N 5.295 124.291 119.070 -0.122 0.000 2.580 375 H HA 0.534 5.090 4.556 0.000 0.000 0.322 375 H C -0.571 174.583 175.328 -0.291 0.000 1.082 375 H CA 0.110 56.046 56.048 -0.187 0.000 1.383 375 H CB 0.786 30.473 29.762 -0.125 0.000 1.450 375 H HN 0.802 nan 8.280 nan 0.000 0.505 376 c N 4.849 122.870 118.600 -0.965 0.000 2.345 376 c HA 0.721 5.291 4.570 0.000 0.000 0.323 376 c C 0.000 173.557 174.090 -0.889 0.000 1.276 376 c CA -0.689 55.062 56.329 -0.963 0.000 1.543 376 c CB -0.089 41.480 42.510 -1.567 0.000 2.211 376 c HN 0.936 nan 8.230 nan 0.000 0.493 377 A N 2.738 125.338 122.820 -0.367 0.000 2.271 377 A HA 0.844 5.164 4.320 0.000 0.000 0.317 377 A C -0.215 177.339 177.584 -0.050 0.000 1.245 377 A CA -0.198 51.760 52.037 -0.132 0.000 0.857 377 A CB 0.522 19.531 19.000 0.014 0.000 1.175 377 A HN 1.267 nan 8.150 nan 0.000 0.512 378 A N 2.370 125.216 122.820 0.044 0.000 2.374 378 A HA 0.663 4.983 4.320 0.000 0.000 0.305 378 A C -0.502 177.152 177.584 0.115 0.000 1.053 378 A CA -0.454 51.678 52.037 0.157 0.000 0.726 378 A CB 0.914 20.145 19.000 0.386 0.000 1.229 378 A HN 0.816 nan 8.150 nan 0.000 0.431 379 E N 2.221 122.455 120.200 0.056 0.000 2.035 379 E HA 0.415 4.765 4.350 0.000 0.000 0.271 379 E C -1.059 175.416 176.600 -0.208 0.000 0.953 379 E CA -0.384 55.984 56.400 -0.053 0.000 0.777 379 E CB 0.393 30.063 29.700 -0.050 0.000 1.104 379 E HN 0.689 nan 8.360 nan 0.000 0.408 380 c N 5.123 123.650 118.600 -0.121 0.000 2.330 380 c HA 0.425 4.995 4.570 0.000 0.000 0.344 380 c C 0.111 174.137 174.090 -0.106 0.000 1.273 380 c CA -0.879 55.397 56.329 -0.088 0.000 1.879 380 c CB -0.081 42.517 42.510 0.146 0.000 2.376 380 c HN 0.705 nan 8.230 nan 0.000 0.534 381 H N 1.785 120.907 119.070 0.087 0.000 2.496 381 H HA 0.374 4.930 4.556 0.000 0.000 0.342 381 H C -2.340 172.779 175.328 -0.349 0.000 1.170 381 H CA -1.887 54.152 56.048 -0.016 0.000 1.274 381 H CB 0.638 30.385 29.762 -0.025 0.000 1.538 381 H HN 0.354 nan 8.280 nan 0.000 0.542 382 P HA 0.038 nan 4.420 nan 0.000 0.271 382 P C -1.789 175.353 177.300 -0.263 0.000 1.218 382 P CA -1.032 61.814 63.100 -0.424 0.000 0.780 382 P CB 0.840 32.498 31.700 -0.070 0.000 0.901 383 P HA 0.123 nan 4.420 nan 0.000 0.218 383 P C 0.267 177.528 177.300 -0.065 0.000 1.140 383 P CA 1.197 64.221 63.100 -0.126 0.000 0.883 383 P CB 0.706 32.343 31.700 -0.104 0.000 0.828 384 K N -0.430 119.940 120.400 -0.051 0.000 2.509 384 K HA 0.149 4.469 4.320 0.000 0.000 0.168 384 K C -0.867 175.737 176.600 0.007 0.000 1.582 384 K CA 0.188 56.465 56.287 -0.017 0.000 1.067 384 K CB 0.768 33.261 32.500 -0.012 0.000 1.432 384 K HN 0.270 nan 8.250 nan 0.000 0.541 385 D N -1.690 118.719 120.400 0.014 0.000 9.236 385 D HA -0.111 4.529 4.640 0.000 0.000 0.323 385 D C 0.269 176.619 176.300 0.083 0.000 2.661 385 D CA -0.430 53.613 54.000 0.072 0.000 2.418 385 D CB -0.365 40.485 40.800 0.084 0.000 1.534 385 D HN -0.076 nan 8.370 nan 0.000 0.861 386 H N -0.337 118.754 119.070 0.035 0.000 4.333 386 H HA -0.050 4.506 4.556 0.000 0.000 0.254 386 H C 0.865 176.183 175.328 -0.016 0.000 1.176 386 H CA 1.144 57.206 56.048 0.022 0.000 1.091 386 H CB -0.262 29.502 29.762 0.003 0.000 2.193 386 H HN 0.422 nan 8.280 nan 0.000 1.408 387 I N 0.364 121.013 120.570 0.133 0.000 2.771 387 I HA -0.288 3.882 4.170 0.000 0.000 0.151 387 I C 0.385 176.460 176.117 -0.070 0.000 0.889 387 I CA 0.895 62.199 61.300 0.007 0.000 2.737 387 I CB -0.843 37.155 38.000 -0.003 0.000 0.595 387 I HN 0.139 nan 8.210 nan 0.000 0.353 388 V N 5.523 125.337 119.914 -0.167 0.000 2.823 388 V HA 0.378 4.498 4.120 0.000 0.000 0.312 388 V C 0.480 176.370 176.094 -0.341 0.000 1.072 388 V CA -0.532 61.556 62.300 -0.354 0.000 0.937 388 V CB 2.195 33.663 31.823 -0.592 0.000 1.013 388 V HN 0.953 nan 8.190 nan 0.000 0.430 389 N N 2.121 120.614 118.700 -0.346 0.000 2.279 389 N HA 0.184 4.924 4.740 0.000 0.000 0.226 389 N C -0.700 174.780 175.510 -0.050 0.000 1.126 389 N CA -0.211 52.754 53.050 -0.142 0.000 0.846 389 N CB 0.021 38.489 38.487 -0.031 0.000 1.050 389 N HN 0.585 nan 8.380 nan 0.000 0.502 390 Y N -2.975 117.290 120.300 -0.058 0.000 2.553 390 Y HA 0.831 5.381 4.550 0.000 0.000 0.347 390 Y C -2.974 172.882 175.900 -0.072 0.000 1.019 390 Y CA -2.833 55.220 58.100 -0.079 0.000 1.032 390 Y CB 0.578 38.964 38.460 -0.124 0.000 1.284 390 Y HN -0.196 nan 8.280 nan 0.000 0.466 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 63.141 63.100 0.067 0.000 0.800 391 P CB 0.000 31.733 31.700 0.055 0.000 0.726