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_A 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 5.191 125.072 120.200 -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 3.363 122.246 119.070 -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 -0.104 0.000 1.065 3 H CA -0.538 55.427 56.048 -0.138 0.000 1.264 3 H CB 0.779 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 5.670 125.268 119.914 -0.526 0.000 2.448 4 V HA 0.428 4.548 4.120 0.000 0.000 0.295 4 V C 0.169 176.010 176.094 -0.420 0.000 1.025 4 V CA -0.484 61.601 62.300 -0.358 0.000 0.859 4 V CB 1.470 33.165 31.823 -0.214 0.000 0.988 4 V HN 0.942 nan 8.190 nan 0.000 0.431 5 T N 3.685 118.084 114.554 -0.257 0.000 2.841 5 T HA 0.757 5.107 4.350 0.000 0.000 0.296 5 T C -1.670 172.984 174.700 -0.077 0.000 1.166 5 T CA -0.334 61.677 62.100 -0.147 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 3.673 123.547 119.914 -0.068 0.000 2.577 6 V HA 0.607 4.727 4.120 0.000 0.000 0.303 6 V C -0.239 175.779 176.094 -0.127 0.000 1.042 6 V CA -0.813 61.441 62.300 -0.076 0.000 0.872 6 V CB 1.169 32.951 31.823 -0.067 0.000 0.998 6 V HN 0.843 nan 8.190 nan 0.000 0.423 7 I N 2.977 123.446 120.570 -0.167 0.000 2.603 7 I HA 0.801 4.971 4.170 0.000 0.000 0.300 7 I C -2.761 173.186 176.117 -0.283 0.000 1.017 7 I CA -2.800 58.279 61.300 -0.367 0.000 1.098 7 I CB 2.295 40.019 38.000 -0.461 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 -0.795 176.493 177.300 -0.019 0.000 1.218 8 P CA -0.163 62.867 63.100 -0.116 0.000 0.780 8 P CB 0.368 32.042 31.700 -0.043 0.000 0.901 9 N N 1.718 120.419 118.700 0.001 0.000 2.971 9 N HA 0.058 4.798 4.740 0.000 0.000 0.294 9 N C -1.084 174.471 175.510 0.075 0.000 1.210 9 N CA 0.281 53.349 53.050 0.030 0.000 1.157 9 N CB -0.856 37.623 38.487 -0.013 0.000 1.450 9 N HN 0.175 nan 8.380 nan 0.000 0.527 10 T N 1.017 115.652 114.554 0.136 0.000 2.881 10 T HA 0.283 4.633 4.350 0.000 0.000 0.291 10 T C -0.165 174.620 174.700 0.141 0.000 0.990 10 T CA -0.583 61.602 62.100 0.142 0.000 0.976 10 T CB 1.427 70.395 68.868 0.167 0.000 0.970 10 T HN -0.095 nan 8.240 nan 0.000 0.438 11 V N 2.541 122.506 119.914 0.086 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 0.029 0.000 1.055 11 V CA 0.900 63.235 62.300 0.057 0.000 1.023 11 V CB 1.001 32.849 31.823 0.042 0.000 0.992 11 V HN 1.270 nan 8.190 nan 0.000 0.480 12 G N 3.639 112.443 108.800 0.006 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 -0.140 174.724 174.900 -0.061 0.000 0.981 12 G CA 0.029 45.119 45.100 -0.017 0.000 0.665 12 G HN 0.852 nan 8.290 nan 0.000 0.528 13 V N 1.496 121.329 119.914 -0.135 0.000 2.326 13 V HA 0.474 4.594 4.120 0.000 0.000 0.281 13 V C -2.043 173.702 176.094 -0.580 0.000 1.015 13 V CA -1.862 60.237 62.300 -0.334 0.000 0.823 13 V CB 1.833 33.433 31.823 -0.372 0.000 1.009 13 V HN 0.130 nan 8.190 nan 0.000 0.436 14 P HA 0.349 nan 4.420 nan 0.000 0.276 14 P C -1.311 175.807 177.300 -0.303 0.000 1.243 14 P CA -0.067 62.895 63.100 -0.230 0.000 0.768 14 P CB 0.213 31.889 31.700 -0.040 0.000 0.856 15 Y N 1.551 121.913 120.300 0.103 0.000 2.377 15 Y HA 0.411 4.961 4.550 0.000 0.000 0.339 15 Y C 0.884 176.863 175.900 0.131 0.000 1.011 15 Y CA -0.658 57.510 58.100 0.113 0.000 1.093 15 Y CB 1.743 40.263 38.460 0.100 0.000 1.201 15 Y HN 0.052 nan 8.280 nan 0.000 0.455 16 K N 1.956 122.544 120.400 0.312 0.000 2.213 16 K HA 0.419 4.739 4.320 0.000 0.000 0.270 16 K C -0.620 176.161 176.600 0.301 0.000 1.002 16 K CA -0.434 56.018 56.287 0.275 0.000 0.868 16 K CB 2.022 34.688 32.500 0.276 0.000 1.093 16 K HN 0.663 nan 8.250 nan 0.000 0.454 17 T N 2.978 117.661 114.554 0.214 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 -0.044 0.000 0.990 17 T CA -0.767 61.434 62.100 0.169 0.000 0.960 17 T CB 0.597 69.631 68.868 0.278 0.000 0.948 17 T HN 0.334 nan 8.240 nan 0.000 0.438 18 L N 7.184 128.302 121.223 -0.176 0.000 2.260 18 L HA 0.594 4.934 4.340 0.000 0.000 0.289 18 L C -0.743 176.037 176.870 -0.150 0.000 1.057 18 L CA -0.192 54.438 54.840 -0.349 0.000 0.811 18 L CB 0.785 42.434 42.059 -0.682 0.000 1.184 18 L HN 0.435 nan 8.230 nan 0.000 0.429 19 V N 5.264 125.043 119.914 -0.225 0.000 2.348 19 V HA 0.315 4.435 4.120 0.000 0.000 0.270 19 V C 0.008 176.112 176.094 0.015 0.000 1.037 19 V CA -0.472 61.740 62.300 -0.145 0.000 0.872 19 V CB 0.890 32.600 31.823 -0.189 0.000 1.002 19 V HN 0.827 nan 8.190 nan 0.000 0.464 20 N N 4.165 122.902 118.700 0.061 0.000 2.706 20 N HA 0.266 5.006 4.740 0.000 0.000 0.240 20 N C -0.247 175.139 175.510 -0.207 0.000 1.039 20 N CA -0.487 52.549 53.050 -0.023 0.000 0.888 20 N CB 0.647 39.143 38.487 0.016 0.000 1.128 20 N HN 0.631 nan 8.380 nan 0.000 0.512 21 R N 3.302 123.530 120.500 -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 -0.286 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 0.346 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 0.001 0.000 1.195 22 P CA 0.821 63.892 63.100 -0.048 0.000 0.762 22 P CB 0.842 32.527 31.700 -0.025 0.000 0.799 23 G N 1.390 110.147 108.800 -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 -0.433 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 0.299 120.520 120.300 -0.131 0.000 2.462 24 Y HA 0.686 5.236 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 2.020 40.374 38.460 -0.176 0.000 1.230 24 Y HN 0.140 nan 8.280 nan 0.000 0.455 25 S N 3.796 119.579 115.700 0.137 0.000 2.558 25 S HA 0.126 4.596 4.470 0.000 0.000 0.293 25 S C -2.427 172.230 174.600 0.094 0.000 1.292 25 S CA -0.957 57.291 58.200 0.079 0.000 1.063 25 S CB 0.115 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 0.104 nan 4.420 nan 0.000 0.267 26 P C -0.610 176.692 177.300 0.003 0.000 1.200 26 P CA 0.146 63.259 63.100 0.021 0.000 0.772 26 P CB 0.343 32.041 31.700 -0.003 0.000 0.855 27 M N 2.883 122.470 119.600 -0.022 0.000 2.253 27 M HA 0.355 4.835 4.480 0.000 0.000 0.314 27 M C -1.599 174.637 176.300 -0.107 0.000 1.019 27 M CA -0.896 54.357 55.300 -0.077 0.000 0.932 27 M CB 1.499 34.022 32.600 -0.128 0.000 1.606 27 M HN -0.063 nan 8.290 nan 0.000 0.430 28 V N 6.537 126.403 119.914 -0.080 0.000 2.370 28 V HA 0.451 4.571 4.120 0.000 0.000 0.279 28 V C -0.399 175.683 176.094 -0.020 0.000 1.029 28 V CA -0.545 61.725 62.300 -0.050 0.000 0.870 28 V CB 1.400 33.239 31.823 0.028 0.000 0.984 28 V HN 0.781 nan 8.190 nan 0.000 0.451 29 L N 4.475 125.698 121.223 -0.000 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 0.108 0.000 1.013 29 L CA -0.330 54.546 54.840 0.060 0.000 0.816 29 L CB 1.935 44.038 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 0.111 0.000 2.174 30 E HA 0.494 4.844 4.350 0.000 0.000 0.282 30 E C -1.205 175.475 176.600 0.135 0.000 0.992 30 E CA -0.516 55.956 56.400 0.121 0.000 0.803 30 E CB 1.085 30.832 29.700 0.080 0.000 1.090 30 E HN 0.505 nan 8.360 nan 0.000 0.396 31 M N 3.639 123.341 119.600 0.170 0.000 2.393 31 M HA 0.351 4.831 4.480 0.000 0.000 0.316 31 M C -0.755 175.647 176.300 0.169 0.000 1.087 31 M CA -0.563 54.843 55.300 0.176 0.000 0.937 31 M CB 2.244 34.976 32.600 0.220 0.000 1.668 31 M HN 0.429 nan 8.290 nan 0.000 0.438 32 E N 3.316 123.580 120.200 0.107 0.000 2.278 32 E HA 0.431 4.781 4.350 0.000 0.000 0.272 32 E C -1.776 174.863 176.600 0.064 0.000 0.890 32 E CA -0.536 55.904 56.400 0.066 0.000 0.770 32 E CB 2.039 31.744 29.700 0.007 0.000 1.212 32 E HN 0.697 nan 8.360 nan 0.000 0.415 33 L N 5.884 127.162 121.223 0.092 0.000 2.360 33 L HA 0.148 4.488 4.340 0.000 0.000 0.276 33 L C 1.238 178.127 176.870 0.032 0.000 1.121 33 L CA 0.010 54.890 54.840 0.066 0.000 0.845 33 L CB 0.639 42.755 42.059 0.096 0.000 1.143 33 L HN 0.699 nan 8.230 nan 0.000 0.452 34 L N 2.231 123.439 121.223 -0.024 0.000 2.202 34 L HA 0.082 4.422 4.340 0.000 0.000 0.205 34 L C 0.652 177.511 176.870 -0.018 0.000 1.083 34 L CA 0.429 55.253 54.840 -0.026 0.000 0.790 34 L CB -0.032 41.997 42.059 -0.050 0.000 0.942 34 L HN 0.762 nan 8.230 nan 0.000 0.452 35 S N -1.595 114.092 115.700 -0.022 0.000 2.543 35 S HA 0.559 5.029 4.470 0.000 0.000 0.274 35 S C -1.052 173.538 174.600 -0.016 0.000 1.149 35 S CA -0.852 57.339 58.200 -0.015 0.000 0.866 35 S CB 2.059 65.244 63.200 -0.025 0.000 1.111 35 S HN -0.218 nan 8.310 nan 0.000 0.457 36 V N 2.343 122.259 119.914 0.004 0.000 2.409 36 V HA 0.573 4.693 4.120 0.000 0.000 0.290 36 V C -0.374 175.736 176.094 0.028 0.000 1.017 36 V CA -0.336 61.973 62.300 0.015 0.000 0.841 36 V CB 1.495 33.337 31.823 0.033 0.000 1.003 36 V HN 1.026 nan 8.190 nan 0.000 0.426 37 T N 6.627 121.194 114.554 0.022 0.000 2.794 37 T HA 0.660 5.010 4.350 0.000 0.000 0.280 37 T C -0.268 174.483 174.700 0.086 0.000 0.987 37 T CA -0.280 61.846 62.100 0.044 0.000 0.993 37 T CB 1.074 69.948 68.868 0.011 0.000 0.939 37 T HN 0.382 nan 8.240 nan 0.000 0.449 38 L N 3.272 124.558 121.223 0.105 0.000 2.337 38 L HA 0.421 4.761 4.340 0.000 0.000 0.269 38 L C 0.422 177.371 176.870 0.133 0.000 1.018 38 L CA -0.433 54.481 54.840 0.124 0.000 0.876 38 L CB 0.931 43.066 42.059 0.128 0.000 1.236 38 L HN 0.606 nan 8.230 nan 0.000 0.436 39 E N 5.943 126.185 120.200 0.071 0.000 2.035 39 E HA 0.312 4.662 4.350 0.000 0.000 0.271 39 E C -2.341 174.210 176.600 -0.080 0.000 0.953 39 E CA -1.840 54.553 56.400 -0.012 0.000 0.777 39 E CB 1.296 30.994 29.700 -0.004 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 -0.665 176.467 177.300 -0.280 0.000 1.240 40 P CA -0.436 62.526 63.100 -0.228 0.000 0.798 40 P CB 0.974 32.473 31.700 -0.334 0.000 0.979 41 T N 3.057 117.434 114.554 -0.295 0.000 2.779 41 T HA 0.298 4.648 4.350 0.000 0.000 0.296 41 T C 0.359 174.764 174.700 -0.493 0.000 0.938 41 T CA -0.045 61.855 62.100 -0.332 0.000 1.119 41 T CB -0.321 68.400 68.868 -0.245 0.000 0.891 41 T HN 0.179 nan 8.240 nan 0.000 0.526 42 L N 2.641 123.662 121.223 -0.337 0.000 2.322 42 L HA 0.623 4.963 4.340 0.000 0.000 0.279 42 L C 0.506 177.351 176.870 -0.042 0.000 1.036 42 L CA -0.718 53.961 54.840 -0.269 0.000 0.807 42 L CB 1.744 43.508 42.059 -0.493 0.000 1.226 42 L HN 0.522 nan 8.230 nan 0.000 0.433 43 S N 3.105 118.883 115.700 0.131 0.000 2.774 43 S HA 0.380 4.850 4.470 0.000 0.000 0.297 43 S C -0.795 173.957 174.600 0.253 0.000 1.143 43 S CA -0.633 57.689 58.200 0.202 0.000 1.090 43 S CB 0.841 64.179 63.200 0.231 0.000 1.019 43 S HN 0.449 nan 8.310 nan 0.000 0.482 44 L N 5.029 126.383 121.223 0.218 0.000 2.500 44 L HA 0.318 4.658 4.340 0.000 0.000 0.272 44 L C 0.769 177.614 176.870 -0.042 0.000 1.149 44 L CA 0.822 55.643 54.840 -0.031 0.000 0.897 44 L CB 0.474 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 -0.584 175.780 176.300 0.106 0.000 0.967 45 D CA 1.746 55.767 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 -1.442 118.808 120.300 -0.083 0.000 2.779 46 Y HA 0.441 4.991 4.550 0.000 0.000 0.340 46 Y C -1.538 174.287 175.900 -0.124 0.000 1.252 46 Y CA -1.872 56.213 58.100 -0.024 0.000 1.072 46 Y CB 0.430 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 -0.441 120.219 120.570 0.150 0.000 2.693 47 I HA 0.926 5.096 4.170 0.000 0.000 0.303 47 I C -0.519 175.677 176.117 0.130 0.000 1.025 47 I CA -0.677 60.660 61.300 0.063 0.000 1.086 47 I CB 2.239 40.265 38.000 0.044 0.000 1.268 47 I HN 0.818 nan 8.210 nan 0.000 0.440 48 T N 3.572 118.112 114.554 -0.024 0.000 2.906 48 T HA 0.843 5.193 4.350 0.000 0.000 0.295 48 T C -0.766 173.699 174.700 -0.391 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 -0.377 0.000 1.103 48 T HN 1.161 nan 8.240 nan 0.000 0.486 49 c N 1.413 119.727 118.600 -0.475 0.000 3.266 49 c HA 0.705 5.275 4.570 0.000 0.000 0.369 49 c C -0.362 173.542 174.090 -0.308 0.000 1.580 49 c CA -1.098 54.723 56.329 -0.846 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 -0.787 175.804 176.600 -0.013 0.000 1.022 50 E CA -0.098 56.324 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 2.465 122.781 120.300 0.027 0.000 2.326 51 Y HA 0.476 5.026 4.550 0.000 0.000 0.324 51 Y C -0.228 175.671 175.900 -0.001 0.000 1.291 51 Y CA -0.939 57.155 58.100 -0.010 0.000 1.348 51 Y CB 0.614 39.057 38.460 -0.029 0.000 1.294 51 Y HN 0.290 nan 8.280 nan 0.000 0.525 52 K N -0.185 120.371 120.400 0.260 0.000 2.400 52 K HA 0.559 4.879 4.320 0.000 0.000 0.246 52 K C -1.473 175.221 176.600 0.157 0.000 0.995 52 K CA -0.864 55.514 56.287 0.153 0.000 0.840 52 K CB 2.050 34.583 32.500 0.054 0.000 1.293 52 K HN 0.881 nan 8.250 nan 0.000 0.445 53 T N 1.716 116.254 114.554 -0.026 0.000 2.842 53 T HA 0.238 4.588 4.350 0.000 0.000 0.308 53 T C -0.749 173.807 174.700 -0.241 0.000 1.041 53 T CA -0.577 61.414 62.100 -0.181 0.000 0.964 53 T CB 0.935 69.655 68.868 -0.248 0.000 0.972 53 T HN 0.249 nan 8.240 nan 0.000 0.460 54 V N 5.805 125.501 119.914 -0.364 0.000 2.405 54 V HA 0.327 4.447 4.120 0.000 0.000 0.264 54 V C 0.068 175.987 176.094 -0.293 0.000 1.048 54 V CA -0.259 61.821 62.300 -0.367 0.000 0.966 54 V CB -0.181 31.306 31.823 -0.560 0.000 1.015 54 V HN 0.769 nan 8.190 nan 0.000 0.477 55 I N 8.221 128.688 120.570 -0.172 0.000 2.420 55 I HA 0.397 4.567 4.170 0.000 0.000 0.282 55 I C -1.667 174.427 176.117 -0.039 0.000 1.019 55 I CA -1.457 59.773 61.300 -0.116 0.000 1.130 55 I CB 1.655 39.567 38.000 -0.145 0.000 1.262 55 I HN 0.498 nan 8.210 nan 0.000 0.454 56 P HA 0.279 nan 4.420 nan 0.000 0.279 56 P C -0.264 177.056 177.300 0.034 0.000 1.282 56 P CA -0.513 62.603 63.100 0.027 0.000 0.788 56 P CB 0.537 32.268 31.700 0.053 0.000 1.139 57 S N 1.568 117.293 115.700 0.042 0.000 2.537 57 S HA 0.164 4.634 4.470 0.000 0.000 0.286 57 S C -1.823 172.820 174.600 0.071 0.000 1.299 57 S CA -0.467 57.760 58.200 0.046 0.000 1.067 57 S CB -0.743 62.483 63.200 0.043 0.000 0.864 57 S HN 0.404 nan 8.310 nan 0.000 0.494 58 P HA 0.041 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 -0.353 62.807 63.100 0.100 0.000 0.776 58 P CB 0.299 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 0.217 4.767 4.550 0.000 0.000 0.354 59 Y C -0.423 175.529 175.900 0.086 0.000 1.063 59 Y CA -0.719 57.420 58.100 0.065 0.000 1.384 59 Y CB -0.129 38.367 38.460 0.060 0.000 1.199 59 Y HN 0.023 nan 8.280 nan 0.000 0.517 60 V N 7.852 127.677 119.914 -0.149 0.000 2.339 60 V HA 0.129 4.249 4.120 0.000 0.000 0.261 60 V C 0.204 176.112 176.094 -0.310 0.000 1.058 60 V CA -0.698 61.520 62.300 -0.136 0.000 0.897 60 V CB 0.290 32.136 31.823 0.038 0.000 1.052 60 V HN 0.570 nan 8.190 nan 0.000 0.480 61 K N 4.530 124.620 120.400 -0.517 0.000 2.250 61 K HA 0.290 4.610 4.320 0.000 0.000 0.285 61 K C -0.431 176.075 176.600 -0.156 0.000 1.097 61 K CA -0.492 55.523 56.287 -0.453 0.000 0.913 61 K CB 0.178 32.411 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 1.112 175.192 174.090 -0.016 0.000 1.312 62 c CA -0.692 55.598 56.329 -0.064 0.000 1.924 62 c CB -0.913 41.518 42.510 -0.132 0.000 2.578 62 c HN 1.077 nan 8.230 nan 0.000 0.580 63 c N 2.783 121.393 118.600 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 0.674 4.634 3.960 0.000 0.000 0.290 64 G HA3 0.674 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 0.921 115.491 114.554 0.028 0.000 2.756 65 T HA 0.655 5.005 4.350 0.000 0.000 0.290 65 T C 0.512 175.248 174.700 0.060 0.000 0.985 65 T CA 0.120 62.238 62.100 0.030 0.000 0.955 65 T CB 1.261 70.145 68.868 0.026 0.000 0.930 65 T HN 0.978 nan 8.240 nan 0.000 0.451 66 A N 3.577 126.437 122.820 0.066 0.000 2.351 66 A HA 0.567 4.887 4.320 0.000 0.000 0.257 66 A C 0.097 177.744 177.584 0.105 0.000 1.087 66 A CA -0.565 51.568 52.037 0.161 0.000 0.798 66 A CB 0.375 19.491 19.000 0.192 0.000 1.033 66 A HN 0.828 nan 8.150 nan 0.000 0.488 67 E N 0.273 120.541 120.200 0.114 0.000 2.199 67 E HA 0.349 4.699 4.350 0.000 0.000 0.265 67 E C -1.387 175.246 176.600 0.056 0.000 0.882 67 E CA -0.553 55.883 56.400 0.060 0.000 0.759 67 E CB 1.705 31.432 29.700 0.045 0.000 1.148 67 E HN 0.644 nan 8.360 nan 0.000 0.412 68 c N 3.543 122.165 118.600 0.037 0.000 2.527 68 c HA 0.260 4.830 4.570 0.000 0.000 0.396 68 c C 0.086 174.211 174.090 0.058 0.000 1.289 68 c CA -0.411 55.950 56.329 0.053 0.000 2.047 68 c CB -0.690 41.834 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 0.405 4.725 4.320 0.000 0.000 0.251 69 K C -1.135 175.487 176.600 0.038 0.000 0.934 69 K CA -0.566 55.742 56.287 0.035 0.000 0.802 69 K CB 1.259 33.753 32.500 -0.010 0.000 1.171 69 K HN 0.463 nan 8.250 nan 0.000 0.426 70 D N 2.988 123.386 120.400 -0.003 0.000 2.363 70 D HA 0.062 4.702 4.640 0.000 0.000 0.263 70 D C -0.750 175.424 176.300 -0.209 0.000 1.258 70 D CA 0.433 54.410 54.000 -0.037 0.000 0.907 70 D CB 0.811 41.603 40.800 -0.013 0.000 1.107 70 D HN 0.309 nan 8.370 nan 0.000 0.495 71 K N 2.130 122.216 120.400 -0.523 0.000 2.235 71 K HA 0.165 4.485 4.320 0.000 0.000 0.266 71 K C 0.044 176.357 176.600 -0.477 0.000 0.980 71 K CA -0.799 55.082 56.287 -0.676 0.000 0.849 71 K CB 1.188 32.970 32.500 -1.196 0.000 1.098 71 K HN 0.085 nan 8.250 nan 0.000 0.445 72 N N 4.226 122.760 118.700 -0.278 0.000 2.971 72 N HA 0.109 4.849 4.740 0.000 0.000 0.294 72 N C -1.386 174.024 175.510 -0.166 0.000 1.210 72 N CA 0.175 53.127 53.050 -0.162 0.000 1.157 72 N CB -0.239 38.185 38.487 -0.104 0.000 1.450 72 N HN 0.405 nan 8.380 nan 0.000 0.527 73 L N 1.941 123.067 121.223 -0.160 0.000 2.388 73 L HA 0.603 4.943 4.340 0.000 0.000 0.264 73 L C -2.185 174.686 176.870 0.001 0.000 0.998 73 L CA -2.349 52.411 54.840 -0.133 0.000 0.817 73 L CB 2.308 44.197 42.059 -0.283 0.000 1.338 73 L HN 0.220 nan 8.230 nan 0.000 0.414 74 P HA 0.099 nan 4.420 nan 0.000 0.271 74 P C -0.648 176.649 177.300 -0.006 0.000 1.220 74 P CA 0.119 63.200 63.100 -0.032 0.000 0.768 74 P CB 0.370 32.022 31.700 -0.081 0.000 0.848 75 D N 0.369 120.734 120.400 -0.059 0.000 2.751 75 D HA -0.250 4.390 4.640 0.000 0.000 0.233 75 D C -0.418 175.884 176.300 0.005 0.000 1.149 75 D CA 0.721 54.682 54.000 -0.065 0.000 0.682 75 D CB -1.581 39.132 40.800 -0.146 0.000 1.068 75 D HN 0.437 nan 8.370 nan 0.000 0.429 76 Y N 0.859 121.138 120.300 -0.036 0.000 2.650 76 Y HA 0.203 4.753 4.550 0.000 0.000 0.331 76 Y C 0.167 176.053 175.900 -0.024 0.000 1.165 76 Y CA 0.300 58.392 58.100 -0.012 0.000 1.473 76 Y CB 0.514 38.957 38.460 -0.029 0.000 1.224 76 Y HN -0.127 nan 8.280 nan 0.000 0.533 77 S N 5.614 120.904 115.700 -0.683 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 -0.680 0.000 1.105 77 S CA -0.741 57.157 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 3.607 121.941 118.600 -0.442 0.000 2.608 78 c HA 0.775 5.345 4.570 0.000 0.000 0.325 78 c C -1.145 172.825 174.090 -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 4.192 124.448 120.400 -0.240 0.000 2.535 79 K HA 0.658 4.978 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 34.206 32.500 -0.574 0.000 1.267 79 K HN 0.506 nan 8.250 nan 0.000 0.434 80 V N 5.066 124.662 119.914 -0.530 0.000 2.350 80 V HA 0.423 4.543 4.120 0.000 0.000 0.276 80 V C -0.861 174.960 176.094 -0.456 0.000 1.028 80 V CA -0.565 61.518 62.300 -0.361 0.000 0.860 80 V CB 0.424 32.167 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 1.030 176.838 175.800 0.012 0.000 1.122 81 F CA -0.635 57.371 58.000 0.010 0.000 1.080 81 F CB 1.444 40.449 39.000 0.009 0.000 1.131 81 F HN 0.528 nan 8.300 nan 0.000 0.471 82 T N -1.157 113.495 114.554 0.163 0.000 2.918 82 T HA 0.548 4.898 4.350 0.000 0.000 0.283 82 T C 0.931 175.693 174.700 0.104 0.000 1.001 82 T CA -0.215 61.945 62.100 0.100 0.000 1.041 82 T CB 1.448 70.353 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 1.831 nan 8.290 nan 0.000 0.502 84 V N -2.868 117.109 119.914 0.105 0.000 2.686 84 V HA 0.778 4.898 4.120 0.000 0.000 0.295 84 V C 0.046 176.236 176.094 0.160 0.000 1.057 84 V CA -1.130 61.240 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 0.744 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 -2.661 173.167 175.900 -0.120 0.000 1.075 85 Y CA -2.289 55.760 58.100 -0.085 0.000 1.190 85 Y CB 1.340 39.748 38.460 -0.087 0.000 1.111 85 Y HN 0.692 nan 8.280 nan 0.000 0.644 86 P HA 0.284 nan 4.420 nan 0.000 0.277 86 P C -1.035 176.081 177.300 -0.308 0.000 1.240 86 P CA 0.174 63.205 63.100 -0.115 0.000 0.798 86 P CB 1.363 33.044 31.700 -0.033 0.000 0.979 87 F N 0.644 120.560 119.950 -0.056 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 -0.710 57.262 58.000 -0.045 0.000 0.944 87 F CB 1.855 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 0.782 120.507 119.600 0.207 0.000 2.861 88 M HA 0.185 4.665 4.480 0.000 0.000 0.294 88 M C 0.447 176.866 176.300 0.198 0.000 1.185 88 M CA -0.727 54.683 55.300 0.182 0.000 0.809 88 M CB 1.578 34.285 32.600 0.177 0.000 1.722 88 M HN 0.863 nan 8.290 nan 0.000 0.496 89 W N 0.799 122.142 121.300 0.072 0.000 2.318 89 W HA -0.078 4.582 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 2.012 59.391 57.345 0.056 0.000 1.266 89 W CB -0.565 28.916 29.460 0.036 0.000 1.150 89 W HN 0.583 nan 8.180 nan 0.000 0.496 90 G N -0.042 108.257 108.800 -0.836 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 -1.045 107.677 108.800 -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 -0.000 174.967 174.900 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 -0.901 121.855 122.820 -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 1.125 52.792 52.037 -0.617 0.000 0.761 92 A CB 0.227 18.692 19.000 -0.893 0.000 1.004 92 A HN 1.848 nan 8.150 nan 0.000 0.499 93 Y N 1.933 121.985 120.300 -0.413 0.000 2.314 93 Y HA -0.000 4.550 4.550 0.000 0.000 0.293 93 Y C 0.848 176.628 175.900 -0.200 0.000 1.129 93 Y CA 0.478 58.444 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 -1.123 55.035 56.329 -0.285 0.000 1.969 94 c CB 0.033 42.426 42.510 -0.194 0.000 2.346 94 c HN 0.584 nan 8.230 nan 0.000 0.525 95 F N 1.578 121.425 119.950 -0.170 0.000 2.206 95 F HA 0.075 4.602 4.527 0.000 0.000 0.298 95 F C 1.314 177.109 175.800 -0.008 0.000 1.090 95 F CA 0.593 58.542 58.000 -0.086 0.000 1.323 95 F CB -0.168 38.782 39.000 -0.082 0.000 1.028 95 F HN 0.484 nan 8.300 nan 0.000 0.492 96 c N 2.742 121.244 118.600 -0.163 0.000 2.536 96 c HA 0.097 4.667 4.570 0.000 0.000 0.396 96 c C 1.625 175.716 174.090 0.002 0.000 1.279 96 c CA -0.784 55.427 56.329 -0.197 0.000 2.148 96 c CB 0.578 43.062 42.510 -0.044 0.000 2.584 96 c HN 0.480 nan 8.230 nan 0.000 0.579 97 D N 0.876 121.229 120.400 -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 -0.077 0.000 0.972 97 D CA 1.272 55.191 54.000 -0.136 0.000 0.837 97 D CB 0.048 40.703 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 0.494 4.814 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 -0.352 51.674 52.037 -0.019 0.000 0.842 98 A CB 1.141 20.118 19.000 -0.038 0.000 1.350 98 A HN 0.115 nan 8.150 nan 0.000 0.459 99 E N -0.757 119.453 120.200 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 57.005 56.400 0.020 0.000 0.856 99 E CB -1.373 28.336 29.700 0.015 0.000 1.428 99 E HN 0.596 nan 8.360 nan 0.000 0.423 100 N N 1.082 119.804 118.700 0.037 0.000 2.399 100 N HA 0.306 5.046 4.740 0.000 0.000 0.295 100 N C -0.156 175.373 175.510 0.032 0.000 1.048 100 N CA 0.005 53.071 53.050 0.028 0.000 0.886 100 N CB 1.742 40.252 38.487 0.040 0.000 1.185 100 N HN 0.139 nan 8.380 nan 0.000 0.487 101 T N -1.714 112.842 114.554 0.003 0.000 2.887 101 T HA 0.390 4.740 4.350 0.000 0.000 0.288 101 T C -0.505 174.196 174.700 0.002 0.000 1.021 101 T CA -0.910 61.201 62.100 0.019 0.000 1.000 101 T CB 2.316 71.188 68.868 0.006 0.000 1.034 101 T HN 0.367 nan 8.240 nan 0.000 0.467 102 Q N 2.008 121.858 119.800 0.083 0.000 2.333 102 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 102 Q C -1.513 174.570 176.000 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 3.354 124.640 121.223 0.106 0.000 2.255 103 L HA 0.398 4.738 4.340 0.000 0.000 0.289 103 L C -0.893 176.055 176.870 0.131 0.000 1.046 103 L CA 0.008 54.914 54.840 0.110 0.000 0.816 103 L CB 1.256 43.440 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 0.125 0.000 1.063 104 S CB 1.041 64.416 63.200 0.291 0.000 0.972 104 S HN 0.673 nan 8.310 nan 0.000 0.486 105 E N 1.398 121.598 120.200 0.001 0.000 2.272 105 E HA 0.715 5.065 4.350 0.000 0.000 0.269 105 E C -1.321 175.227 176.600 -0.086 0.000 0.877 105 E CA -0.674 55.692 56.400 -0.058 0.000 0.755 105 E CB 1.556 31.291 29.700 0.058 0.000 1.192 105 E HN 0.697 nan 8.360 nan 0.000 0.422 106 A N 3.625 126.336 122.820 -0.181 0.000 2.589 106 A HA 0.579 4.899 4.320 0.000 0.000 0.296 106 A C -1.666 175.865 177.584 -0.089 0.000 1.062 106 A CA -0.737 51.200 52.037 -0.166 0.000 0.686 106 A CB 1.378 20.222 19.000 -0.259 0.000 1.282 106 A HN 0.762 nan 8.150 nan 0.000 0.404 107 H N -0.706 118.310 119.070 -0.090 0.000 3.008 107 H HA 0.791 5.347 4.556 0.000 0.000 0.354 107 H C -2.036 173.246 175.328 -0.077 0.000 1.252 107 H CA -0.896 55.134 56.048 -0.030 0.000 1.117 107 H CB 1.177 31.009 29.762 0.116 0.000 1.857 107 H HN 0.560 nan 8.280 nan 0.000 0.547 108 V N 1.575 121.487 119.914 -0.004 0.000 2.581 108 V HA 0.364 4.484 4.120 0.000 0.000 0.303 108 V C 0.013 176.123 176.094 0.027 0.000 1.041 108 V CA -0.463 61.780 62.300 -0.096 0.000 0.907 108 V CB 1.506 33.212 31.823 -0.197 0.000 0.994 108 V HN 0.944 nan 8.190 nan 0.000 0.442 109 E N 2.619 122.822 120.200 0.006 0.000 2.458 109 E HA 0.525 4.875 4.350 0.000 0.000 0.278 109 E C -1.340 175.287 176.600 0.046 0.000 1.004 109 E CA -1.221 55.204 56.400 0.043 0.000 0.823 109 E CB 1.743 31.483 29.700 0.066 0.000 1.396 109 E HN 0.371 nan 8.360 nan 0.000 0.463 110 K N 0.912 121.332 120.400 0.032 0.000 2.401 110 K HA 0.122 4.442 4.320 0.000 0.000 0.278 110 K C 0.088 176.699 176.600 0.019 0.000 1.018 110 K CA 0.015 56.313 56.287 0.018 0.000 0.981 110 K CB 1.197 33.691 32.500 -0.010 0.000 0.933 110 K HN 0.448 nan 8.250 nan 0.000 0.477 111 S N 1.642 117.352 115.700 0.017 0.000 2.600 111 S HA -0.004 4.466 4.470 0.000 0.000 0.265 111 S C 0.834 175.438 174.600 0.007 0.000 1.325 111 S CA -0.333 57.875 58.200 0.014 0.000 1.002 111 S CB 0.699 63.904 63.200 0.008 0.000 0.921 111 S HN 0.517 nan 8.310 nan 0.000 0.554 112 E N 1.165 121.372 120.200 0.013 0.000 2.204 112 E HA -0.095 4.255 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 1.435 57.844 56.400 0.014 0.000 0.821 112 E CB -0.208 29.503 29.700 0.018 0.000 0.750 112 E HN 0.692 nan 8.360 nan 0.000 0.477 113 S N -0.505 115.215 115.700 0.034 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 58.819 58.200 0.064 0.000 0.949 113 S CB -0.610 62.642 63.200 0.087 0.000 0.774 113 S HN 0.355 nan 8.310 nan 0.000 0.510 114 c N 2.002 120.606 118.600 0.007 0.000 2.403 114 c HA -0.021 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 0.977 57.280 56.329 -0.042 0.000 1.785 114 c CB -1.123 41.335 42.510 -0.087 0.000 1.963 114 c HN 0.653 nan 8.230 nan 0.000 0.507 115 K N -0.210 120.158 120.400 -0.053 0.000 2.167 115 K HA -0.056 4.264 4.320 0.000 0.000 0.203 115 K C 1.914 178.573 176.600 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 0.335 114.997 114.554 0.181 0.000 2.988 116 T HA 0.062 4.412 4.350 0.000 0.000 0.240 116 T C 0.303 175.205 174.700 0.337 0.000 1.014 116 T CA 0.522 62.764 62.100 0.236 0.000 1.155 116 T CB 0.270 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 1.847 122.249 120.200 0.337 0.000 2.063 117 E HA 0.494 4.844 4.350 0.000 0.000 0.265 117 E C -1.146 175.655 176.600 0.335 0.000 0.919 117 E CA -0.426 56.225 56.400 0.417 0.000 0.756 117 E CB 0.659 30.621 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 0.173 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 0.307 0.000 1.129 118 F CA -1.323 56.611 58.000 -0.108 0.000 0.948 118 F CB 1.121 40.047 39.000 -0.122 0.000 1.315 118 F HN 0.194 nan 8.300 nan 0.000 0.447 119 A N 1.544 124.508 122.820 0.240 0.000 2.355 119 A HA 0.785 5.105 4.320 0.000 0.000 0.317 119 A C -1.142 176.520 177.584 0.129 0.000 1.094 119 A CA -0.770 51.448 52.037 0.302 0.000 0.764 119 A CB 1.278 20.525 19.000 0.412 0.000 1.230 119 A HN 0.774 nan 8.150 nan 0.000 0.448 120 S N 0.949 116.677 115.700 0.047 0.000 2.451 120 S HA 0.637 5.107 4.470 0.000 0.000 0.301 120 S C 0.040 174.383 174.600 -0.430 0.000 1.116 120 S CA -0.272 57.808 58.200 -0.200 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 3.442 125.793 122.820 -0.781 0.000 2.260 121 A HA 0.667 4.987 4.320 0.000 0.000 0.312 121 A C -1.178 175.911 177.584 -0.824 0.000 1.321 121 A CA -0.359 51.014 52.037 -1.106 0.000 0.928 121 A CB -0.138 17.579 19.000 -2.137 0.000 1.158 121 A HN 0.742 nan 8.150 nan 0.000 0.542 122 Y N 0.875 121.049 120.300 -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 -0.661 57.431 58.100 -0.014 0.000 1.079 122 Y CB 1.704 40.137 38.460 -0.045 0.000 1.226 122 Y HN 0.577 nan 8.280 nan 0.000 0.460 123 R N 1.936 122.632 120.500 0.327 0.000 2.204 123 R HA 0.637 4.977 4.340 0.000 0.000 0.341 123 R C -0.842 175.553 176.300 0.158 0.000 1.035 123 R CA -0.577 55.688 56.100 0.275 0.000 0.887 123 R CB 0.748 31.219 30.300 0.285 0.000 1.114 123 R HN 0.720 nan 8.270 nan 0.000 0.473 124 A N 4.948 127.818 122.820 0.084 0.000 2.274 124 A HA 0.406 4.726 4.320 0.000 0.000 0.309 124 A C -0.508 177.063 177.584 -0.021 0.000 1.226 124 A CA -0.530 51.443 52.037 -0.106 0.000 0.853 124 A CB 0.438 19.365 19.000 -0.122 0.000 1.146 124 A HN 0.870 nan 8.150 nan 0.000 0.518 125 H N -0.586 118.470 119.070 -0.023 0.000 3.016 125 H HA 0.478 5.034 4.556 0.000 0.000 0.362 125 H C -0.539 174.776 175.328 -0.021 0.000 1.233 125 H CA -0.327 55.714 56.048 -0.012 0.000 1.124 125 H CB 0.096 29.857 29.762 -0.003 0.000 1.850 125 H HN 0.538 nan 8.280 nan 0.000 0.549 126 T N 0.632 115.259 114.554 0.122 0.000 2.181 126 T HA -0.094 4.256 4.350 0.000 0.000 0.548 126 T C 0.590 175.293 174.700 0.006 0.000 0.864 126 T CA 0.917 63.053 62.100 0.060 0.000 3.091 126 T CB -1.586 67.326 68.868 0.074 0.000 1.584 126 T HN 0.858 nan 8.240 nan 0.000 0.354 127 A N 3.232 126.052 122.820 0.001 0.000 2.425 127 A HA 0.534 4.854 4.320 0.000 0.000 0.249 127 A C 0.811 178.396 177.584 0.001 0.000 1.084 127 A CA -0.302 51.732 52.037 -0.005 0.000 0.781 127 A CB 0.608 19.629 19.000 0.035 0.000 1.019 127 A HN 0.675 nan 8.150 nan 0.000 0.490 128 S N 0.945 116.642 115.700 -0.006 0.000 2.430 128 S HA 0.516 4.986 4.470 0.000 0.000 0.289 128 S C 0.333 174.982 174.600 0.081 0.000 1.143 128 S CA -0.107 58.084 58.200 -0.016 0.000 1.067 128 S CB 0.394 63.551 63.200 -0.072 0.000 0.964 128 S HN 1.149 nan 8.310 nan 0.000 0.485 129 A N 3.722 126.603 122.820 0.102 0.000 2.320 129 A HA 0.646 4.966 4.320 0.000 0.000 0.287 129 A C 0.250 178.129 177.584 0.493 0.000 1.181 129 A CA -0.390 51.765 52.037 0.196 0.000 0.831 129 A CB 0.603 19.679 19.000 0.126 0.000 1.102 129 A HN 0.626 nan 8.150 nan 0.000 0.513 130 S N 0.751 116.694 115.700 0.405 0.000 2.548 130 S HA 0.819 5.289 4.470 0.000 0.000 0.286 130 S C -0.516 174.027 174.600 -0.094 0.000 1.098 130 S CA 0.157 58.385 58.200 0.045 0.000 0.930 130 S CB 1.479 64.283 63.200 -0.660 0.000 1.070 130 S HN 1.889 nan 8.310 nan 0.000 0.480 131 A N 3.225 125.954 122.820 -0.153 0.000 2.498 131 A HA 0.898 5.218 4.320 0.000 0.000 0.298 131 A C -0.806 176.711 177.584 -0.111 0.000 1.075 131 A CA -0.691 51.302 52.037 -0.073 0.000 0.714 131 A CB 1.819 20.825 19.000 0.009 0.000 1.299 131 A HN 0.821 nan 8.150 nan 0.000 0.407 132 K N 0.025 120.371 120.400 -0.091 0.000 2.367 132 K HA 0.870 5.190 4.320 0.000 0.000 0.272 132 K C -1.796 174.750 176.600 -0.091 0.000 1.046 132 K CA -0.440 55.782 56.287 -0.108 0.000 0.895 132 K CB 2.033 34.462 32.500 -0.118 0.000 1.512 132 K HN 1.327 nan 8.250 nan 0.000 0.433 133 L N -0.932 120.218 121.223 -0.121 0.000 3.176 133 L HA 0.507 4.847 4.340 0.000 0.000 0.294 133 L C -2.123 174.687 176.870 -0.100 0.000 0.981 133 L CA -0.891 53.898 54.840 -0.086 0.000 1.015 133 L CB 1.710 43.740 42.059 -0.047 0.000 1.591 133 L HN 0.673 nan 8.230 nan 0.000 0.371 134 R N 1.361 121.832 120.500 -0.048 0.000 2.437 134 R HA 0.789 5.129 4.340 0.000 0.000 0.310 134 R C -2.028 174.268 176.300 -0.006 0.000 0.955 134 R CA -0.550 55.527 56.100 -0.039 0.000 0.851 134 R CB 1.819 32.110 30.300 -0.015 0.000 1.161 134 R HN 0.549 nan 8.270 nan 0.000 0.446 135 V N 6.285 126.194 119.914 -0.008 0.000 2.444 135 V HA 0.283 4.403 4.120 0.000 0.000 0.294 135 V C 0.127 176.285 176.094 0.108 0.000 1.022 135 V CA -0.844 61.500 62.300 0.074 0.000 0.850 135 V CB 1.732 33.625 31.823 0.116 0.000 0.992 135 V HN 0.736 nan 8.190 nan 0.000 0.426 136 L N 5.749 127.040 121.223 0.113 0.000 2.385 136 L HA 0.363 4.703 4.340 0.000 0.000 0.285 136 L C -1.196 175.766 176.870 0.153 0.000 1.125 136 L CA -0.145 54.753 54.840 0.097 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 4.392 124.700 120.300 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 -0.017 0.000 0.962 137 Y CA -0.788 57.315 58.100 0.005 0.000 1.167 137 Y CB 0.864 39.354 38.460 0.051 0.000 1.148 137 Y HN 0.631 nan 8.280 nan 0.000 0.463 138 Q N 4.476 124.026 119.800 -0.416 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 -0.148 0.000 1.353 138 Q CA 1.026 56.620 55.803 -0.347 0.000 0.828 138 Q CB -1.621 26.851 28.738 -0.444 0.000 1.157 138 Q HN 1.378 nan 8.270 nan 0.000 0.436 139 G N -0.705 108.036 108.800 -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 -0.077 174.809 174.900 -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 -1.174 174.366 175.510 0.050 0.000 1.106 140 N CA -0.781 52.282 53.050 0.022 0.000 0.778 140 N CB 1.069 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 -0.198 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 -1.210 119.372 120.570 0.021 0.000 2.493 142 I HA 0.534 4.704 4.170 0.000 0.000 0.298 142 I C -0.250 175.810 176.117 -0.096 0.000 0.998 142 I CA -0.602 60.682 61.300 -0.026 0.000 1.137 142 I CB 1.969 39.961 38.000 -0.014 0.000 1.310 142 I HN 0.046 nan 8.210 nan 0.000 0.445 143 T N 5.212 119.695 114.554 -0.118 0.000 2.771 143 T HA 0.537 4.887 4.350 0.000 0.000 0.281 143 T C -0.328 174.239 174.700 -0.223 0.000 0.982 143 T CA -0.438 61.574 62.100 -0.146 0.000 0.978 143 T CB 1.557 70.369 68.868 -0.093 0.000 0.930 143 T HN 0.429 nan 8.240 nan 0.000 0.447 144 V N 4.050 123.783 119.914 -0.302 0.000 2.409 144 V HA 0.453 4.573 4.120 0.000 0.000 0.291 144 V C 0.086 176.037 176.094 -0.238 0.000 1.020 144 V CA -0.737 61.338 62.300 -0.376 0.000 0.848 144 V CB 1.754 33.121 31.823 -0.761 0.000 0.990 144 V HN 0.961 nan 8.190 nan 0.000 0.430 145 T N 4.646 119.092 114.554 -0.180 0.000 2.788 145 T HA 0.795 5.145 4.350 0.000 0.000 0.296 145 T C -0.078 174.549 174.700 -0.122 0.000 1.009 145 T CA -0.257 61.761 62.100 -0.136 0.000 0.949 145 T CB 1.370 70.171 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 -1.657 175.956 177.584 0.047 0.000 1.087 146 A CA -0.901 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 0.734 121.248 120.300 0.357 0.000 2.465 147 Y HA 0.349 4.899 4.550 0.000 0.000 0.331 147 Y C 1.314 177.285 175.900 0.118 0.000 1.102 147 Y CA 0.886 59.082 58.100 0.160 0.000 1.358 147 Y CB 1.118 39.622 38.460 0.073 0.000 1.213 147 Y HN 0.747 nan 8.280 nan 0.000 0.525 148 A N 3.314 126.259 122.820 0.208 0.000 2.916 148 A HA 0.013 4.333 4.320 0.000 0.000 0.254 148 A C 0.955 178.607 177.584 0.114 0.000 1.544 148 A CA -0.059 52.054 52.037 0.128 0.000 1.224 148 A CB -1.199 17.851 19.000 0.084 0.000 1.012 148 A HN 0.817 nan 8.150 nan 0.000 0.636 149 N N -0.573 118.208 118.700 0.134 0.000 2.254 149 N HA 0.168 4.908 4.740 0.000 0.000 0.190 149 N C 0.983 176.532 175.510 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 0.066 0.000 0.983 149 N HN 0.735 nan 8.380 nan 0.000 0.487 150 G N 0.446 109.293 108.800 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 0.718 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 0.084 0.000 0.924 151 D CB 0.049 40.884 40.800 0.059 0.000 1.498 151 D HN 0.456 nan 8.370 nan 0.000 0.497 152 H N 0.917 120.030 119.070 0.071 0.000 3.215 152 H HA 0.407 4.963 4.556 0.000 0.000 0.253 152 H C -0.840 174.540 175.328 0.087 0.000 1.102 152 H CA -0.327 55.780 56.048 0.099 0.000 1.482 152 H CB 0.342 30.218 29.762 0.190 0.000 1.542 152 H HN 0.147 nan 8.280 nan 0.000 0.498 153 A N 5.879 128.693 122.820 -0.010 0.000 2.276 153 A HA 0.388 4.708 4.320 0.000 0.000 0.300 153 A C -0.464 177.015 177.584 -0.175 0.000 1.235 153 A CA -0.601 51.394 52.037 -0.070 0.000 0.867 153 A CB 0.695 19.694 19.000 -0.001 0.000 1.137 153 A HN 0.508 nan 8.150 nan 0.000 0.527 154 V N 3.296 123.118 119.914 -0.155 0.000 2.409 154 V HA 0.402 4.522 4.120 0.000 0.000 0.291 154 V C 0.050 176.168 176.094 0.038 0.000 1.020 154 V CA -0.334 61.889 62.300 -0.128 0.000 0.848 154 V CB 1.794 33.481 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 -0.361 174.366 174.700 0.045 0.000 0.972 155 T CA -0.348 61.788 62.100 0.060 0.000 0.967 155 T CB 1.302 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 4.694 124.655 119.914 0.080 0.000 2.443 156 V HA 0.430 4.550 4.120 0.000 0.000 0.293 156 V C 0.243 176.348 176.094 0.018 0.000 1.021 156 V CA -1.127 61.185 62.300 0.021 0.000 0.848 156 V CB 1.402 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 3.311 123.728 120.400 0.028 0.000 3.096 157 K HA -0.247 4.073 4.320 0.000 0.000 0.266 157 K C 0.487 177.123 176.600 0.060 0.000 1.043 157 K CA 0.969 57.295 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 -2.866 117.554 120.400 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 -0.446 40.381 40.800 0.045 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 -0.226 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 2.994 123.267 120.400 -0.212 0.000 2.276 160 K HA 0.467 4.787 4.320 0.000 0.000 0.285 160 K C -1.555 174.896 176.600 -0.249 0.000 1.062 160 K CA -0.010 56.204 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 5.270 125.162 119.950 -0.096 0.000 2.436 161 F HA 0.438 4.965 4.527 0.000 0.000 0.340 161 F C 0.037 175.787 175.800 -0.083 0.000 1.113 161 F CA -0.809 57.139 58.000 -0.087 0.000 1.022 161 F CB 1.228 40.169 39.000 -0.100 0.000 1.128 161 F HN 0.266 nan 8.300 nan 0.000 0.466 162 I N 4.345 124.968 120.570 0.089 0.000 2.439 162 I HA 0.331 4.501 4.170 0.000 0.000 0.283 162 I C -1.044 175.115 176.117 0.071 0.000 1.023 162 I CA -0.669 60.663 61.300 0.053 0.000 1.100 162 I CB 1.572 39.581 38.000 0.015 0.000 1.238 162 I HN 0.211 nan 8.210 nan 0.000 0.445 163 V N 6.056 126.018 119.914 0.079 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 0.066 0.000 1.034 163 V CA 0.209 62.554 62.300 0.074 0.000 0.893 163 V CB 0.934 32.797 31.823 0.068 0.000 0.982 163 V HN 1.054 nan 8.190 nan 0.000 0.452 164 G N 6.771 115.598 108.800 0.046 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 -2.854 172.060 174.900 0.024 0.000 1.339 164 G CA -0.445 44.677 45.100 0.036 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 0.324 177.631 177.300 0.012 0.000 1.218 165 P CA -0.185 62.929 63.100 0.024 0.000 0.780 165 P CB 0.422 32.133 31.700 0.018 0.000 0.901 166 M N 1.999 121.608 119.600 0.015 0.000 2.251 166 M HA -0.034 4.446 4.480 0.000 0.000 0.343 166 M C 1.787 178.078 176.300 -0.015 0.000 1.245 166 M CA 0.579 55.878 55.300 -0.001 0.000 1.061 166 M CB -0.196 32.407 32.600 0.005 0.000 1.723 166 M HN 0.493 nan 8.290 nan 0.000 0.449 167 S N 1.259 116.938 115.700 -0.035 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 0.508 58.684 58.200 -0.039 0.000 0.965 167 S CB 0.076 63.247 63.200 -0.050 0.000 0.785 167 S HN 0.688 nan 8.310 nan 0.000 0.495 168 S N 0.040 115.695 115.700 -0.076 0.000 2.454 168 S HA 0.728 5.198 4.470 0.000 0.000 0.306 168 S C 0.217 174.811 174.600 -0.010 0.000 1.100 168 S CA -0.319 57.833 58.200 -0.079 0.000 1.087 168 S CB 1.455 64.500 63.200 -0.258 0.000 1.019 168 S HN 0.509 nan 8.310 nan 0.000 0.480 169 A N 4.375 127.223 122.820 0.047 0.000 2.379 169 A HA 0.247 4.567 4.320 0.000 0.000 0.236 169 A C 0.114 177.761 177.584 0.104 0.000 1.272 169 A CA -0.647 51.427 52.037 0.062 0.000 0.886 169 A CB -0.361 18.669 19.000 0.049 0.000 0.962 169 A HN 0.853 nan 8.150 nan 0.000 0.504 170 W N 0.749 122.022 121.300 -0.045 0.000 2.223 170 W HA 0.403 5.063 4.660 0.000 0.000 0.334 170 W C 0.317 176.848 176.519 0.020 0.000 1.334 170 W CA 1.507 58.860 57.345 0.013 0.000 1.246 170 W CB 0.524 30.022 29.460 0.063 0.000 1.184 170 W HN 0.103 nan 8.180 nan 0.000 0.563 171 T N 6.483 120.503 114.554 -0.890 0.000 2.896 171 T HA 0.421 4.771 4.350 0.000 0.000 0.297 171 T C -2.024 171.739 174.700 -1.561 0.000 1.108 171 T CA -1.844 59.706 62.100 -0.917 0.000 1.004 171 T CB 1.960 70.632 68.868 -0.327 0.000 1.159 171 T HN 0.392 nan 8.240 nan 0.000 0.499 172 P HA 0.269 nan 4.420 nan 0.000 0.257 172 P C -0.332 176.517 177.300 -0.752 0.000 1.241 172 P CA -0.061 62.262 63.100 -1.296 0.000 0.816 172 P CB 0.023 31.153 31.700 -0.950 0.000 1.150 173 F N 0.967 120.732 119.950 -0.308 0.000 2.394 173 F HA 0.315 4.842 4.527 0.000 0.000 0.340 173 F C 1.115 176.839 175.800 -0.127 0.000 1.105 173 F CA -0.562 57.344 58.000 -0.156 0.000 1.124 173 F CB 0.357 39.290 39.000 -0.111 0.000 1.145 173 F HN -0.268 nan 8.300 nan 0.000 0.505 174 D N 0.475 120.951 120.400 0.126 0.000 2.478 174 D HA 0.028 4.668 4.640 0.000 0.000 0.269 174 D C 1.179 177.532 176.300 0.089 0.000 1.232 174 D CA -0.167 53.877 54.000 0.073 0.000 1.059 174 D CB 0.427 41.265 40.800 0.064 0.000 1.104 174 D HN 0.442 nan 8.370 nan 0.000 0.566 175 N N -0.237 118.501 118.700 0.063 0.000 2.223 175 N HA -0.131 4.609 4.740 0.000 0.000 0.185 175 N C -0.461 175.099 175.510 0.083 0.000 1.016 175 N CA 1.315 54.407 53.050 0.070 0.000 0.863 175 N CB 0.210 38.723 38.487 0.044 0.000 0.983 175 N HN 0.160 nan 8.380 nan 0.000 0.429 176 K N 0.140 120.576 120.400 0.061 0.000 2.358 176 K HA 0.388 4.708 4.320 0.000 0.000 0.260 176 K C -0.846 175.883 176.600 0.216 0.000 0.956 176 K CA -0.663 55.678 56.287 0.089 0.000 0.834 176 K CB 1.975 34.329 32.500 -0.244 0.000 1.102 176 K HN 0.197 nan 8.250 nan 0.000 0.431 177 I N -1.213 119.561 120.570 0.341 0.000 2.892 177 I HA 0.649 4.819 4.170 0.000 0.000 0.306 177 I C -0.947 175.341 176.117 0.285 0.000 1.078 177 I CA -1.204 60.273 61.300 0.294 0.000 1.032 177 I CB 2.050 40.175 38.000 0.209 0.000 1.229 177 I HN 0.131 nan 8.210 nan 0.000 0.435 178 V N 4.743 124.804 119.914 0.245 0.000 2.487 178 V HA 0.507 4.627 4.120 0.000 0.000 0.298 178 V C -0.361 175.940 176.094 0.344 0.000 1.028 178 V CA -0.599 61.791 62.300 0.151 0.000 0.860 178 V CB 1.917 33.658 31.823 -0.136 0.000 0.991 178 V HN 0.593 nan 8.190 nan 0.000 0.427 179 V N 5.310 125.418 119.914 0.323 0.000 2.409 179 V HA 0.447 4.567 4.120 0.000 0.000 0.291 179 V C -1.139 175.189 176.094 0.389 0.000 1.020 179 V CA -0.748 61.770 62.300 0.364 0.000 0.848 179 V CB 1.563 33.576 31.823 0.316 0.000 0.990 179 V HN 0.792 nan 8.190 nan 0.000 0.430 180 Y N 5.561 126.074 120.300 0.356 0.000 2.363 180 Y HA 0.526 5.076 4.550 0.000 0.000 0.325 180 Y C 0.581 176.592 175.900 0.185 0.000 0.984 180 Y CA -0.933 57.355 58.100 0.313 0.000 1.248 180 Y CB 0.616 39.436 38.460 0.600 0.000 1.116 180 Y HN 0.796 nan 8.280 nan 0.000 0.470 181 K N 2.479 122.632 120.400 -0.411 0.000 1.902 181 K HA -0.294 4.026 4.320 0.000 0.000 0.144 181 K C 1.024 177.549 176.600 -0.124 0.000 0.912 181 K CA 1.885 57.957 56.287 -0.357 0.000 0.315 181 K CB -1.572 30.606 32.500 -0.536 0.000 0.723 181 K HN 0.819 nan 8.250 nan 0.000 0.785 182 G N 1.579 110.333 108.800 -0.077 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 -0.452 174.467 174.900 0.032 0.000 1.159 182 G CA 0.048 45.141 45.100 -0.011 0.000 0.763 182 G HN 0.331 nan 8.290 nan 0.000 0.549 183 D N 0.388 120.843 120.400 0.091 0.000 2.362 183 D HA 0.454 5.094 4.640 0.000 0.000 0.247 183 D C -0.791 175.584 176.300 0.125 0.000 1.050 183 D CA -0.149 53.904 54.000 0.088 0.000 0.839 183 D CB 2.977 43.890 40.800 0.188 0.000 1.283 183 D HN -0.166 nan 8.370 nan 0.000 0.477 184 V N 2.530 122.422 119.914 -0.036 0.000 2.555 184 V HA 0.419 4.539 4.120 0.000 0.000 0.302 184 V C -1.027 175.004 176.094 -0.106 0.000 1.038 184 V CA -0.692 61.664 62.300 0.093 0.000 0.887 184 V CB 1.291 33.239 31.823 0.207 0.000 0.991 184 V HN 0.438 nan 8.190 nan 0.000 0.434 185 Y N 1.653 122.113 120.300 0.265 0.000 2.442 185 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 185 Y C 0.305 176.326 175.900 0.201 0.000 0.976 185 Y CA -0.991 57.251 58.100 0.235 0.000 1.040 185 Y CB 1.762 40.406 38.460 0.305 0.000 1.228 185 Y HN 0.489 nan 8.280 nan 0.000 0.451 186 N N 3.994 122.872 118.700 0.298 0.000 2.401 186 N HA 0.285 5.025 4.740 0.000 0.000 0.255 186 N C -1.036 174.590 175.510 0.193 0.000 1.110 186 N CA 0.168 53.348 53.050 0.217 0.000 0.949 186 N CB 0.674 39.249 38.487 0.147 0.000 1.110 186 N HN 0.670 nan 8.380 nan 0.000 0.490 187 M N 1.504 121.204 119.600 0.168 0.000 2.271 187 M HA 0.117 4.597 4.480 0.000 0.000 0.285 187 M C -1.282 175.052 176.300 0.057 0.000 1.059 187 M CA -0.726 54.635 55.300 0.102 0.000 0.940 187 M CB 1.761 34.374 32.600 0.021 0.000 1.636 187 M HN 0.161 nan 8.290 nan 0.000 0.460 188 D N 5.164 125.562 120.400 -0.003 0.000 2.688 188 D HA 0.134 4.774 4.640 0.000 0.000 0.228 188 D C -0.677 175.579 176.300 -0.073 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 0.531 120.852 120.300 0.036 0.000 2.683 189 Y HA 0.336 4.886 4.550 0.000 0.000 0.340 189 Y C -2.086 173.934 175.900 0.200 0.000 1.245 189 Y CA -2.364 55.802 58.100 0.110 0.000 1.485 189 Y CB -0.920 37.627 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 0.368 0.000 1.216 190 P CA -1.171 62.094 63.100 0.275 0.000 0.776 190 P CB 0.654 32.474 31.700 0.199 0.000 0.881 191 P HA 0.088 nan 4.420 nan 0.000 0.273 191 P C -0.130 177.216 177.300 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 0.133 0.000 1.011 192 F N 0.607 120.530 119.950 -0.046 0.000 2.578 192 F HA 0.299 4.826 4.527 0.000 0.000 0.381 192 F C 1.573 177.112 175.800 -0.436 0.000 1.069 192 F CA 1.932 59.740 58.000 -0.321 0.000 1.231 192 F CB -0.402 38.507 39.000 -0.151 0.000 1.086 192 F HN 0.696 nan 8.300 nan 0.000 0.564 193 G N 3.552 111.617 108.800 -1.224 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 44.390 45.100 -1.446 0.000 0.682 193 G HN 1.488 nan 8.290 nan 0.000 0.522 194 A N -0.438 121.979 122.820 -0.672 0.000 2.585 194 A HA 0.725 5.045 4.320 0.000 0.000 0.266 194 A C 1.320 178.861 177.584 -0.071 0.000 1.178 194 A CA 1.253 53.152 52.037 -0.230 0.000 0.966 194 A CB 0.227 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 0.628 109.399 108.800 -0.049 0.000 2.380 195 G HA2 0.413 4.373 3.960 0.000 0.000 0.242 195 G HA3 0.413 4.373 3.960 0.000 0.000 0.242 195 G C -0.019 174.970 174.900 0.149 0.000 1.298 195 G CA -0.287 44.882 45.100 0.115 0.000 0.878 195 G HN 0.283 nan 8.290 nan 0.000 0.542 196 R N 2.174 122.737 120.500 0.104 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 -1.934 54.210 56.100 0.073 0.000 1.027 196 R CB 1.331 31.678 30.300 0.078 0.000 1.096 196 R HN 0.301 nan 8.270 nan 0.000 0.502 197 P HA 0.061 nan 4.420 nan 0.000 0.271 197 P C 0.548 177.854 177.300 0.010 0.000 1.216 197 P CA 0.417 63.511 63.100 -0.010 0.000 0.776 197 P CB 0.528 32.208 31.700 -0.035 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 0.072 174.983 174.900 0.019 0.000 0.986 198 G CA -0.000 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 -1.463 118.413 119.800 0.128 0.000 2.458 199 Q HA 0.547 4.887 4.340 0.000 0.000 0.282 199 Q C -0.226 175.953 176.000 0.299 0.000 1.106 199 Q CA -1.244 54.708 55.803 0.249 0.000 0.814 199 Q CB 1.215 30.074 28.738 0.203 0.000 1.425 199 Q HN 0.289 nan 8.270 nan 0.000 0.437 200 F N 1.002 121.084 119.950 0.221 0.000 2.569 200 F HA 0.228 4.755 4.527 0.000 0.000 0.395 200 F C 1.192 177.067 175.800 0.126 0.000 1.028 200 F CA 2.049 60.134 58.000 0.142 0.000 1.158 200 F CB -0.010 38.978 39.000 -0.020 0.000 1.023 200 F HN 0.792 nan 8.300 nan 0.000 0.547 201 G N 4.034 112.699 108.800 -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 0.248 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 -0.164 120.235 120.400 -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 -0.122 0.000 0.986 202 D CA 1.268 55.258 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 -0.429 120.089 120.570 -0.085 0.000 2.498 203 I HA 0.269 4.439 4.170 0.000 0.000 0.290 203 I C -1.490 174.542 176.117 -0.142 0.000 1.032 203 I CA -0.649 60.581 61.300 -0.117 0.000 1.073 203 I CB 1.592 39.578 38.000 -0.023 0.000 1.251 203 I HN -0.223 nan 8.210 nan 0.000 0.426 204 Q N 5.079 124.774 119.800 -0.176 0.000 2.304 204 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 204 Q C -1.325 174.693 176.000 0.031 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 1.833 117.667 115.700 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 0.626 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 0.218 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 1.600 57.695 56.100 -0.008 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 -3.366 111.180 114.554 -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 -1.789 60.284 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 0.606 177.819 177.300 -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 -0.432 119.710 120.200 -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 1.138 175.733 174.600 -0.008 0.000 1.256 210 S CA 0.005 58.193 58.200 -0.020 0.000 1.069 210 S CB 0.334 63.531 63.200 -0.006 0.000 0.807 210 S HN 0.023 nan 8.310 nan 0.000 0.500 211 K N 3.102 123.498 120.400 -0.007 0.000 2.044 211 K HA 0.009 4.329 4.320 0.000 0.000 0.204 211 K C 0.404 177.011 176.600 0.013 0.000 1.049 211 K CA 0.806 57.092 56.287 -0.001 0.000 0.945 211 K CB -0.372 32.122 32.500 -0.010 0.000 0.724 211 K HN 0.720 nan 8.250 nan 0.000 0.440 212 D N 0.772 121.183 120.400 0.019 0.000 2.210 212 D HA 0.201 4.841 4.640 0.000 0.000 0.249 212 D C -0.819 175.537 176.300 0.093 0.000 1.078 212 D CA -0.461 53.562 54.000 0.039 0.000 0.875 212 D CB 1.139 41.957 40.800 0.030 0.000 1.175 212 D HN -0.103 nan 8.370 nan 0.000 0.440 213 V N 1.481 121.456 119.914 0.102 0.000 3.001 213 V HA 0.575 4.695 4.120 0.000 0.000 0.314 213 V C -1.058 175.105 176.094 0.115 0.000 1.099 213 V CA -1.136 61.247 62.300 0.138 0.000 0.989 213 V CB 1.320 33.181 31.823 0.064 0.000 1.040 213 V HN 0.544 nan 8.190 nan 0.000 0.434 214 Y N 2.264 122.509 120.300 -0.093 0.000 2.308 214 Y HA 0.807 5.357 4.550 0.000 0.000 0.329 214 Y C 0.001 175.761 175.900 -0.233 0.000 1.111 214 Y CA -0.071 57.880 58.100 -0.249 0.000 1.179 214 Y CB 1.160 39.220 38.460 -0.667 0.000 1.201 214 Y HN 1.220 nan 8.280 nan 0.000 0.483 215 A N 5.121 127.359 122.820 -0.968 0.000 2.427 215 A HA 0.514 4.834 4.320 0.000 0.000 0.298 215 A C -1.696 175.365 177.584 -0.871 0.000 1.036 215 A CA -0.805 50.764 52.037 -0.781 0.000 0.701 215 A CB 1.075 19.835 19.000 -0.400 0.000 1.250 215 A HN 0.730 nan 8.150 nan 0.000 0.412 216 N N 1.380 119.682 118.700 -0.663 0.000 2.707 216 N HA 0.253 4.993 4.740 0.000 0.000 0.249 216 N C 0.429 175.780 175.510 -0.265 0.000 1.299 216 N CA 0.377 53.190 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 0.657 nan 8.380 nan 0.000 0.524 217 T N -1.317 113.060 114.554 -0.296 0.000 3.026 217 T HA 0.217 4.567 4.350 0.000 0.000 0.245 217 T C 0.530 175.125 174.700 -0.175 0.000 1.004 217 T CA 0.265 62.187 62.100 -0.296 0.000 1.069 217 T CB 0.167 68.657 68.868 -0.630 0.000 1.005 217 T HN 0.371 nan 8.240 nan 0.000 0.472 218 Q N -0.159 119.584 119.800 -0.096 0.000 2.273 218 Q HA -0.057 4.283 4.340 0.000 0.000 0.281 218 Q C -1.180 174.803 176.000 -0.029 0.000 0.970 218 Q CA -0.195 55.577 55.803 -0.050 0.000 0.917 218 Q CB -1.530 27.191 28.738 -0.029 0.000 1.098 218 Q HN 0.551 nan 8.270 nan 0.000 0.553 219 L N 1.162 122.354 121.223 -0.052 0.000 2.433 219 L HA 0.350 4.690 4.340 0.000 0.000 0.275 219 L C -0.754 176.109 176.870 -0.012 0.000 1.128 219 L CA 0.583 55.407 54.840 -0.026 0.000 0.875 219 L CB 1.134 43.135 42.059 -0.098 0.000 1.171 219 L HN 0.030 nan 8.230 nan 0.000 0.463 220 V N 6.768 126.708 119.914 0.043 0.000 2.525 220 V HA 0.359 4.479 4.120 0.000 0.000 0.299 220 V C 0.026 176.175 176.094 0.092 0.000 1.034 220 V CA -0.749 61.577 62.300 0.043 0.000 0.863 220 V CB 1.573 33.417 31.823 0.036 0.000 0.999 220 V HN 0.575 nan 8.190 nan 0.000 0.423 221 L N 4.641 125.915 121.223 0.085 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 -0.000 54.930 54.840 0.150 0.000 0.820 221 L CB 0.791 42.937 42.059 0.144 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 0.108 0.000 2.248 222 Q HA 0.423 4.763 4.340 0.000 0.000 0.263 222 Q C -0.533 175.227 176.000 -0.399 0.000 1.007 222 Q CA -0.981 54.806 55.803 -0.028 0.000 0.877 222 Q CB 2.211 30.908 28.738 -0.069 0.000 1.315 222 Q HN 0.406 nan 8.270 nan 0.000 0.454 223 R N 2.509 122.657 120.500 -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 -1.112 54.330 56.100 -1.097 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 0.037 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 -0.248 62.732 63.100 -0.199 0.000 0.788 224 P CB 0.735 32.367 31.700 -0.115 0.000 0.949 225 A N 2.108 125.104 122.820 0.294 0.000 2.466 225 A HA 0.399 4.719 4.320 0.000 0.000 0.238 225 A C 0.737 178.367 177.584 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 18.375 19.000 0.029 0.000 1.015 225 A HN 0.667 nan 8.150 nan 0.000 0.498 226 A N 1.181 124.036 122.820 0.058 0.000 2.561 226 A HA 0.450 4.770 4.320 0.000 0.000 0.251 226 A C 1.639 179.305 177.584 0.137 0.000 1.062 226 A CA 0.802 52.895 52.037 0.092 0.000 0.761 226 A CB -1.153 17.892 19.000 0.076 0.000 0.986 226 A HN 2.774 nan 8.150 nan 0.000 0.510 227 G N 2.776 111.706 108.800 0.217 0.000 2.203 227 G HA2 -0.190 3.770 3.960 0.000 0.000 0.263 227 G HA3 -0.190 3.770 3.960 0.000 0.000 0.263 227 G C 0.286 175.323 174.900 0.228 0.000 1.012 227 G CA 0.747 46.056 45.100 0.349 0.000 0.749 227 G HN 1.291 nan 8.290 nan 0.000 0.512 228 T N -0.214 114.413 114.554 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 2.503 71.308 68.868 -0.104 0.000 0.960 228 T HN 0.437 nan 8.240 nan 0.000 0.441 229 V N 5.844 125.802 119.914 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 -0.761 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 1.858 31.624 29.762 0.007 0.000 1.844 230 H HN 0.094 nan 8.280 nan 0.000 0.515 231 V N 2.623 122.469 119.914 -0.113 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 -0.104 0.000 1.055 231 V CA -1.222 61.004 62.300 -0.123 0.000 0.844 231 V CB 0.111 31.935 31.823 0.001 0.000 1.097 231 V HN 0.605 nan 8.190 nan 0.000 0.453 232 P HA 0.389 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 0.069 63.057 63.100 -0.186 0.000 0.786 232 P CB 0.885 32.401 31.700 -0.306 0.000 0.927 233 Y N -1.672 118.581 120.300 -0.078 0.000 2.656 233 Y HA 0.633 5.183 4.550 0.000 0.000 0.334 233 Y C -1.146 174.737 175.900 -0.028 0.000 1.179 233 Y CA -1.233 56.839 58.100 -0.046 0.000 1.050 233 Y CB 0.732 39.167 38.460 -0.042 0.000 1.308 233 Y HN 0.428 nan 8.280 nan 0.000 0.456 234 S N 1.905 117.642 115.700 0.061 0.000 2.473 234 S HA 0.743 5.213 4.470 0.000 0.000 0.307 234 S C -1.094 173.576 174.600 0.116 0.000 1.094 234 S CA -0.603 57.598 58.200 0.001 0.000 1.070 234 S CB 2.087 65.286 63.200 -0.002 0.000 1.019 234 S HN 0.930 nan 8.310 nan 0.000 0.480 235 Q N 0.857 120.713 119.800 0.093 0.000 2.522 235 Q HA 0.616 4.956 4.340 0.000 0.000 0.285 235 Q C -1.624 174.423 176.000 0.079 0.000 0.982 235 Q CA -0.963 54.912 55.803 0.119 0.000 0.805 235 Q CB 2.112 31.000 28.738 0.251 0.000 1.457 235 Q HN 1.064 nan 8.270 nan 0.000 0.394 236 A N 3.066 125.912 122.820 0.044 0.000 2.409 236 A HA 0.577 4.897 4.320 0.000 0.000 0.262 236 A C -2.305 175.371 177.584 0.154 0.000 1.113 236 A CA -0.919 51.149 52.037 0.052 0.000 0.790 236 A CB -0.195 18.811 19.000 0.010 0.000 1.046 236 A HN 0.450 nan 8.150 nan 0.000 0.496 237 P HA 0.079 nan 4.420 nan 0.000 0.270 237 P C 0.263 177.677 177.300 0.189 0.000 1.223 237 P CA -0.214 62.969 63.100 0.138 0.000 0.785 237 P CB 0.409 32.143 31.700 0.057 0.000 0.923 238 S N 0.643 116.386 115.700 0.072 0.000 2.885 238 S HA 0.016 4.486 4.470 0.000 0.000 0.334 238 S C 1.829 176.555 174.600 0.210 0.000 1.224 238 S CA 0.387 58.620 58.200 0.057 0.000 1.080 238 S CB -0.741 62.376 63.200 -0.139 0.000 0.801 238 S HN 0.613 nan 8.310 nan 0.000 0.510 239 G N 4.550 113.518 108.800 0.279 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 1.354 121.411 119.950 0.178 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 0.224 0.000 1.096 240 F CA 1.449 59.569 58.000 0.200 0.000 1.275 240 F CB -0.063 38.991 39.000 0.090 0.000 1.008 240 F HN -0.001 nan 8.300 nan 0.000 0.480 241 K N -1.071 119.383 120.400 0.090 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 1.715 57.975 56.287 -0.044 0.000 0.933 241 K CB -0.625 31.897 32.500 0.037 0.000 0.717 241 K HN 0.367 nan 8.250 nan 0.000 0.442 242 Y N -0.105 120.197 120.300 0.003 0.000 2.163 242 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 242 Y C 2.119 178.026 175.900 0.012 0.000 1.136 242 Y CA 1.416 59.528 58.100 0.020 0.000 1.147 242 Y CB -0.417 38.094 38.460 0.084 0.000 0.987 242 Y HN 0.196 nan 8.280 nan 0.000 0.509 243 W N 0.741 121.998 121.300 -0.071 0.000 2.363 243 W HA -0.211 4.449 4.660 0.000 0.000 0.296 243 W C 1.759 178.063 176.519 -0.358 0.000 1.212 243 W CA 2.024 59.273 57.345 -0.160 0.000 1.260 243 W CB -0.554 28.984 29.460 0.130 0.000 1.131 243 W HN 0.091 nan 8.180 nan 0.000 0.530 244 L N 1.180 122.032 121.223 -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 -0.685 0.000 1.087 244 L CA 2.245 56.561 54.840 -0.875 0.000 0.757 244 L CB -0.866 40.751 42.059 -0.737 0.000 0.896 244 L HN 0.162 nan 8.230 nan 0.000 0.434 245 K N -1.540 118.548 120.400 -0.520 0.000 2.352 245 K HA 0.011 4.331 4.320 0.000 0.000 0.194 245 K C 1.300 177.630 176.600 -0.450 0.000 1.038 245 K CA 0.354 56.397 56.287 -0.407 0.000 1.023 245 K CB 0.238 32.568 32.500 -0.284 0.000 0.840 245 K HN 0.107 nan 8.250 nan 0.000 0.519 246 E N 1.696 121.547 120.200 -0.581 0.000 2.476 246 E HA 0.004 4.354 4.350 0.000 0.000 0.199 246 E C 1.700 178.022 176.600 -0.463 0.000 1.021 246 E CA 0.109 56.206 56.400 -0.505 0.000 0.907 246 E CB 0.397 29.721 29.700 -0.627 0.000 0.974 246 E HN 0.459 nan 8.360 nan 0.000 0.489 247 R N 1.089 121.128 120.500 -0.768 0.000 2.127 247 R HA -0.052 4.288 4.340 0.000 0.000 0.238 247 R C 1.217 177.321 176.300 -0.327 0.000 1.134 247 R CA 1.111 56.698 56.100 -0.856 0.000 0.975 247 R CB -0.667 28.554 30.300 -1.799 0.000 0.865 247 R HN 0.021 nan 8.270 nan 0.000 0.447 248 G N 0.679 109.341 108.800 -0.231 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 -0.366 174.573 174.900 0.066 0.000 1.354 248 G CA -0.176 44.886 45.100 -0.063 0.000 0.873 248 G HN 0.700 nan 8.290 nan 0.000 0.562 249 A N -0.039 122.815 122.820 0.057 0.000 2.440 249 A HA 0.711 5.031 4.320 0.000 0.000 0.251 249 A C 1.182 178.852 177.584 0.143 0.000 1.089 249 A CA 1.181 53.247 52.037 0.048 0.000 0.779 249 A CB 0.078 19.065 19.000 -0.022 0.000 1.022 249 A HN 2.452 nan 8.150 nan 0.000 0.492 250 S N 1.981 117.714 115.700 0.055 0.000 2.634 250 S HA 0.311 4.781 4.470 0.000 0.000 0.261 250 S C 1.096 175.633 174.600 -0.105 0.000 1.271 250 S CA -0.306 57.681 58.200 -0.354 0.000 0.985 250 S CB 0.190 63.076 63.200 -0.523 0.000 0.968 250 S HN 0.566 nan 8.310 nan 0.000 0.568 251 L N 0.325 121.439 121.223 -0.183 0.000 2.127 251 L HA -0.167 4.173 4.340 0.000 0.000 0.211 251 L C 2.994 179.808 176.870 -0.095 0.000 1.089 251 L CA 1.661 56.446 54.840 -0.091 0.000 0.757 251 L CB -0.652 41.345 42.059 -0.103 0.000 0.899 251 L HN 0.831 nan 8.230 nan 0.000 0.434 252 Q N -0.564 119.142 119.800 -0.157 0.000 2.234 252 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 252 Q C 1.881 177.661 176.000 -0.366 0.000 0.980 252 Q CA 1.753 57.390 55.803 -0.277 0.000 0.869 252 Q CB -0.043 28.462 28.738 -0.387 0.000 0.912 252 Q HN 0.569 nan 8.270 nan 0.000 0.436 253 H N -2.071 116.977 119.070 -0.036 0.000 2.557 253 H HA 0.168 4.724 4.556 0.000 0.000 0.281 253 H C 1.697 177.017 175.328 -0.015 0.000 0.990 253 H CA 1.462 57.496 56.048 -0.022 0.000 1.278 253 H CB 0.247 29.996 29.762 -0.022 0.000 1.451 253 H HN 0.505 nan 8.280 nan 0.000 0.516 254 T N -1.284 113.328 114.554 0.096 0.000 3.037 254 T HA 0.345 4.695 4.350 0.000 0.000 0.252 254 T C 1.219 175.955 174.700 0.060 0.000 1.073 254 T CA 0.190 62.331 62.100 0.067 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 3.645 126.506 122.820 0.069 0.000 2.511 255 A HA 0.527 4.847 4.320 0.000 0.000 0.242 255 A C -2.039 175.633 177.584 0.145 0.000 1.069 255 A CA -1.065 51.079 52.037 0.179 0.000 0.763 255 A CB -0.316 18.773 19.000 0.148 0.000 1.001 255 A HN 0.364 nan 8.150 nan 0.000 0.498 256 P HA 0.385 nan 4.420 nan 0.000 0.274 256 P C -0.034 176.999 177.300 -0.445 0.000 1.260 256 P CA -0.341 62.456 63.100 -0.506 0.000 0.793 256 P CB -0.042 30.953 31.700 -1.176 0.000 1.048 257 F N -2.407 117.325 119.950 -0.364 0.000 3.069 257 F HA -0.204 4.323 4.527 0.000 0.000 0.285 257 F C 1.320 177.077 175.800 -0.071 0.000 0.827 257 F CA 0.770 58.634 58.000 -0.226 0.000 1.108 257 F CB -2.666 36.170 39.000 -0.274 0.000 1.252 257 F HN 0.627 nan 8.300 nan 0.000 0.483 258 G N -0.742 108.086 108.800 0.046 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 0.271 175.214 174.900 0.071 0.000 1.036 258 G CA -0.200 44.927 45.100 0.046 0.000 0.824 258 G HN 0.693 nan 8.290 nan 0.000 0.504 259 c N 1.010 119.681 118.600 0.119 0.000 2.611 259 c HA 0.368 4.938 4.570 0.000 0.000 0.416 259 c C 0.753 174.855 174.090 0.021 0.000 1.366 259 c CA -0.334 56.059 56.329 0.105 0.000 1.761 259 c CB 0.497 43.100 42.510 0.156 0.000 2.619 259 c HN 0.562 nan 8.230 nan 0.000 0.606 260 Q N 3.258 123.064 119.800 0.009 0.000 2.271 260 Q HA 0.549 4.889 4.340 0.000 0.000 0.258 260 Q C -0.465 175.525 176.000 -0.016 0.000 0.936 260 Q CA -0.303 55.487 55.803 -0.022 0.000 0.909 260 Q CB 1.687 30.419 28.738 -0.010 0.000 1.253 260 Q HN 0.542 nan 8.270 nan 0.000 0.440 261 I N 1.548 122.096 120.570 -0.037 0.000 2.362 261 I HA 0.611 4.781 4.170 0.000 0.000 0.289 261 I C -0.148 175.980 176.117 0.018 0.000 0.994 261 I CA -0.689 60.616 61.300 0.009 0.000 1.158 261 I CB 1.070 39.066 38.000 -0.006 0.000 1.315 261 I HN 0.544 nan 8.210 nan 0.000 0.451 262 A N 4.951 127.802 122.820 0.051 0.000 2.384 262 A HA 0.933 5.253 4.320 0.000 0.000 0.312 262 A C -0.031 177.568 177.584 0.025 0.000 1.113 262 A CA -0.421 51.632 52.037 0.026 0.000 0.779 262 A CB 1.710 20.719 19.000 0.016 0.000 1.307 262 A HN 0.735 nan 8.150 nan 0.000 0.436 263 T N -1.797 112.759 114.554 0.003 0.000 2.926 263 T HA 0.568 4.918 4.350 0.000 0.000 0.289 263 T C -0.021 174.666 174.700 -0.022 0.000 1.054 263 T CA -0.353 61.739 62.100 -0.014 0.000 1.015 263 T CB 1.062 69.927 68.868 -0.005 0.000 1.167 263 T HN 1.406 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 -0.899 37.585 38.487 -0.005 0.000 0.887 264 N HN 0.775 nan 8.380 nan 0.000 0.546 265 P HA 0.302 nan 4.420 nan 0.000 0.282 265 P C -0.387 176.854 177.300 -0.100 0.000 1.259 265 P CA -0.642 62.407 63.100 -0.086 0.000 0.826 265 P CB 0.885 32.532 31.700 -0.087 0.000 1.064 266 V N 3.005 122.813 119.914 -0.177 0.000 2.493 266 V HA 0.123 4.243 4.120 0.000 0.000 0.292 266 V C 1.073 177.058 176.094 -0.181 0.000 1.016 266 V CA 0.469 62.648 62.300 -0.201 0.000 1.097 266 V CB -0.951 30.654 31.823 -0.363 0.000 0.947 266 V HN 0.727 nan 8.190 nan 0.000 0.479 267 R N 3.979 124.480 120.500 0.003 0.000 2.663 267 R HA 0.809 5.149 4.340 0.000 0.000 0.267 267 R C -1.212 175.274 176.300 0.309 0.000 1.038 267 R CA -0.871 55.306 56.100 0.129 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 2.139 125.159 122.820 0.333 0.000 2.260 268 A HA 0.572 4.892 4.320 0.000 0.000 0.314 268 A C -0.453 177.186 177.584 0.091 0.000 1.257 268 A CA -0.687 51.434 52.037 0.140 0.000 0.871 268 A CB 1.089 20.091 19.000 0.003 0.000 1.166 268 A HN 0.418 nan 8.150 nan 0.000 0.522 269 V N 3.357 123.306 119.914 0.059 0.000 2.459 269 V HA 0.345 4.465 4.120 0.000 0.000 0.295 269 V C -0.151 175.971 176.094 0.046 0.000 1.029 269 V CA -0.897 61.430 62.300 0.045 0.000 0.874 269 V CB 1.167 33.007 31.823 0.028 0.000 0.985 269 V HN 0.976 nan 8.190 nan 0.000 0.438 270 N N 1.210 119.939 118.700 0.048 0.000 2.740 270 N HA -0.186 4.554 4.740 0.000 0.000 0.248 270 N C 0.111 175.669 175.510 0.081 0.000 1.062 270 N CA 0.495 53.578 53.050 0.054 0.000 0.704 270 N CB -1.649 36.864 38.487 0.042 0.000 0.968 270 N HN 0.751 nan 8.380 nan 0.000 0.547 271 c N 1.211 119.873 118.600 0.104 0.000 2.409 271 c HA 0.164 4.734 4.570 0.000 0.000 0.399 271 c C 1.649 175.830 174.090 0.152 0.000 1.505 271 c CA -0.094 56.340 56.329 0.175 0.000 1.435 271 c CB -1.524 41.113 42.510 0.213 0.000 2.462 271 c HN 0.511 nan 8.230 nan 0.000 0.619 272 A N 4.870 127.812 122.820 0.203 0.000 2.785 272 A HA 0.474 4.794 4.320 0.000 0.000 0.294 272 A C -0.067 177.761 177.584 0.406 0.000 1.597 272 A CA 0.232 52.391 52.037 0.204 0.000 1.283 272 A CB -0.058 19.027 19.000 0.142 0.000 1.088 272 A HN 1.231 nan 8.150 nan 0.000 0.568 273 V N 2.211 122.143 119.914 0.030 0.000 2.881 273 V HA 0.550 4.670 4.120 0.000 0.000 0.275 273 V C 0.254 176.044 176.094 -0.508 0.000 1.518 273 V CA 0.846 62.715 62.300 -0.718 0.000 0.936 273 V CB 1.044 30.361 31.823 -4.175 0.000 1.165 273 V HN 2.650 nan 8.190 nan 0.000 0.447 274 G N 5.884 114.480 108.800 -0.339 0.000 2.601 274 G HA2 -0.167 3.793 3.960 0.000 0.000 0.252 274 G HA3 -0.167 3.793 3.960 0.000 0.000 0.252 274 G C -0.333 174.506 174.900 -0.101 0.000 1.294 274 G CA 0.350 45.337 45.100 -0.189 0.000 0.912 274 G HN 1.942 nan 8.290 nan 0.000 0.574 275 N N -1.180 117.471 118.700 -0.082 0.000 2.545 275 N HA 0.652 5.392 4.740 0.000 0.000 0.289 275 N C -0.677 174.802 175.510 -0.052 0.000 1.279 275 N CA -0.959 52.052 53.050 -0.065 0.000 0.824 275 N CB 2.200 40.647 38.487 -0.067 0.000 1.395 275 N HN 0.782 nan 8.380 nan 0.000 0.526 276 M N 0.644 120.215 119.600 -0.047 0.000 2.124 276 M HA 0.360 4.840 4.480 0.000 0.000 0.280 276 M C -2.956 173.329 176.300 -0.025 0.000 0.954 276 M CA -1.721 53.564 55.300 -0.024 0.000 0.958 276 M CB 2.257 34.855 32.600 -0.003 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 -1.188 176.112 177.300 0.000 0.000 1.227 277 P CA 0.074 63.161 63.100 -0.022 0.000 0.781 277 P CB 0.565 32.251 31.700 -0.024 0.000 0.906 278 I N 1.367 121.936 120.570 -0.001 0.000 2.466 278 I HA 0.309 4.479 4.170 0.000 0.000 0.289 278 I C 0.006 176.122 176.117 -0.002 0.000 1.026 278 I CA -0.516 60.806 61.300 0.037 0.000 1.078 278 I CB 1.995 40.050 38.000 0.092 0.000 1.249 278 I HN 0.207 nan 8.210 nan 0.000 0.429 279 S N 7.495 123.193 115.700 -0.003 0.000 2.498 279 S HA 0.727 5.197 4.470 0.000 0.000 0.317 279 S C -0.800 173.730 174.600 -0.118 0.000 1.090 279 S CA -0.448 57.713 58.200 -0.065 0.000 1.089 279 S CB 0.481 63.642 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 -0.457 175.510 176.117 -0.249 0.000 1.021 280 I CA -0.589 60.479 61.300 -0.386 0.000 1.091 280 I CB 1.806 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 8.084 128.319 120.400 -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 -0.322 53.591 54.000 -0.145 0.000 0.954 281 D CB 0.564 41.294 40.800 -0.117 0.000 1.034 281 D HN 0.377 nan 8.370 nan 0.000 0.518 282 I N 5.316 125.892 120.570 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 -1.357 59.992 61.300 0.082 0.000 1.402 282 I CB 0.681 38.754 38.000 0.123 0.000 1.399 282 I HN 0.147 nan 8.210 nan 0.000 0.535 283 P HA 0.016 nan 4.420 nan 0.000 0.272 283 P C 0.412 177.838 177.300 0.210 0.000 1.230 283 P CA -0.202 62.977 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 2.025 58.521 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 0.528 123.413 122.820 0.107 0.000 2.019 285 A HA -0.061 4.259 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 1.610 53.689 52.037 0.069 0.000 0.644 285 A CB -0.691 18.338 19.000 0.050 0.000 0.805 285 A HN 0.409 nan 8.150 nan 0.000 0.449 286 A N -1.120 121.679 122.820 -0.036 0.000 2.014 286 A HA 0.275 4.595 4.320 0.000 0.000 0.218 286 A C 0.618 178.017 177.584 -0.309 0.000 1.163 286 A CA 0.236 52.137 52.037 -0.227 0.000 0.652 286 A CB -0.398 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 0.055 119.967 119.950 -0.064 0.000 2.375 287 F HA 0.435 4.962 4.527 0.000 0.000 0.333 287 F C 0.568 176.406 175.800 0.065 0.000 1.104 287 F CA 0.163 58.136 58.000 -0.046 0.000 1.149 287 F CB 1.284 40.151 39.000 -0.221 0.000 1.190 287 F HN -0.221 nan 8.300 nan 0.000 0.533 288 T N 2.860 117.600 114.554 0.310 0.000 2.812 288 T HA 0.392 4.742 4.350 0.000 0.000 0.282 288 T C -0.116 174.722 174.700 0.232 0.000 0.990 288 T CA -0.915 61.310 62.100 0.209 0.000 0.960 288 T CB 1.025 69.945 68.868 0.086 0.000 0.948 288 T HN 0.388 nan 8.240 nan 0.000 0.438 289 R N 1.616 122.186 120.500 0.116 0.000 2.679 289 R HA 0.162 4.502 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 55.671 56.100 -0.119 0.000 1.105 289 R CB 0.366 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 2.836 122.678 119.914 -0.120 0.000 2.324 290 V HA -0.272 3.848 4.120 0.000 0.000 0.250 290 V C 2.206 178.266 176.094 -0.057 0.000 1.060 290 V CA 1.857 64.115 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 0.074 119.944 119.914 -0.073 0.000 2.407 291 V HA -0.228 3.892 4.120 0.000 0.000 0.248 291 V C 2.059 178.132 176.094 -0.035 0.000 1.055 291 V CA 2.097 64.365 62.300 -0.053 0.000 1.049 291 V CB -0.670 31.116 31.823 -0.062 0.000 0.662 291 V HN 0.579 nan 8.190 nan 0.000 0.455 292 D N 0.176 120.557 120.400 -0.033 0.000 2.347 292 D HA 0.160 4.800 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 0.807 54.800 54.000 -0.013 0.000 0.884 292 D CB 0.183 40.983 40.800 -0.001 0.000 0.915 292 D HN 0.499 nan 8.370 nan 0.000 0.526 293 A N 1.405 124.219 122.820 -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 50.645 52.037 -0.009 0.000 0.827 293 A CB 0.715 19.712 19.000 -0.005 0.000 1.178 293 A HN -0.172 nan 8.150 nan 0.000 0.490 294 P HA 0.155 nan 4.420 nan 0.000 0.269 294 P C -0.360 176.933 177.300 -0.013 0.000 1.209 294 P CA 0.087 63.180 63.100 -0.011 0.000 0.776 294 P CB 0.833 32.524 31.700 -0.015 0.000 0.876 295 S N 2.334 118.033 115.700 -0.001 0.000 2.429 295 S HA 0.489 4.959 4.470 0.000 0.000 0.302 295 S C -0.735 173.875 174.600 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 62.733 63.200 0.002 0.000 0.987 295 S HN 0.161 nan 8.310 nan 0.000 0.474 296 L N 4.944 126.175 121.223 0.013 0.000 2.307 296 L HA 0.638 4.978 4.340 0.000 0.000 0.284 296 L C 0.558 177.454 176.870 0.043 0.000 1.023 296 L CA 0.074 54.936 54.840 0.038 0.000 0.810 296 L CB 1.974 44.034 42.059 0.003 0.000 1.231 296 L HN 0.856 nan 8.230 nan 0.000 0.423 297 T N -2.362 112.231 114.554 0.064 0.000 2.838 297 T HA 0.429 4.779 4.350 0.000 0.000 0.292 297 T C -0.689 174.046 174.700 0.058 0.000 1.113 297 T CA -0.858 61.271 62.100 0.047 0.000 1.008 297 T CB 1.502 70.389 68.868 0.032 0.000 1.259 297 T HN 0.529 nan 8.240 nan 0.000 0.520 298 D N 0.391 120.813 120.400 0.037 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 0.029 0.000 0.645 298 D CB -1.083 39.727 40.800 0.017 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 0.427 176.748 176.300 0.035 0.000 1.205 299 M CA 0.340 55.676 55.300 0.061 0.000 1.122 299 M CB 1.526 34.163 32.600 0.061 0.000 1.571 299 M HN -0.180 nan 8.290 nan 0.000 0.464 300 S N 1.423 117.144 115.700 0.033 0.000 2.549 300 S HA 0.597 5.067 4.470 0.000 0.000 0.280 300 S C -1.632 172.972 174.600 0.006 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 0.009 0.000 1.081 300 S HN 0.873 nan 8.310 nan 0.000 0.477 301 c N 3.177 121.765 118.600 -0.021 0.000 2.482 301 c HA 0.780 5.350 4.570 0.000 0.000 0.317 301 c C -1.351 172.712 174.090 -0.044 0.000 1.197 301 c CA -0.381 55.918 56.329 -0.049 0.000 1.432 301 c CB 0.208 42.637 42.510 -0.135 0.000 2.062 301 c HN 1.039 nan 8.230 nan 0.000 0.471 302 E N 4.046 124.239 120.200 -0.012 0.000 2.272 302 E HA 0.653 5.003 4.350 0.000 0.000 0.269 302 E C -1.674 174.958 176.600 0.054 0.000 0.877 302 E CA -0.777 55.631 56.400 0.013 0.000 0.755 302 E CB 1.841 31.556 29.700 0.025 0.000 1.192 302 E HN 0.363 nan 8.360 nan 0.000 0.422 303 V N 4.619 124.580 119.914 0.080 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 0.139 0.000 1.040 303 V CA -1.122 61.279 62.300 0.168 0.000 0.813 303 V CB 0.769 32.742 31.823 0.251 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 63.753 63.100 0.092 0.000 0.788 304 P CB 0.800 32.542 31.700 0.070 0.000 0.822 305 A N -0.986 121.898 122.820 0.106 0.000 2.437 305 A HA 0.586 4.906 4.320 0.000 0.000 0.293 305 A C -1.435 176.186 177.584 0.061 0.000 1.038 305 A CA -0.480 51.608 52.037 0.085 0.000 0.708 305 A CB 1.006 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 1.459 120.103 118.600 0.074 0.000 2.811 306 c HA 0.851 5.421 4.570 0.000 0.000 0.352 306 c C -0.617 173.483 174.090 0.018 0.000 1.098 306 c CA 0.074 56.401 56.329 -0.003 0.000 1.295 306 c CB 1.120 43.677 42.510 0.078 0.000 1.758 306 c HN 0.945 nan 8.230 nan 0.000 0.488 307 T N 3.664 118.182 114.554 -0.060 0.000 2.890 307 T HA 0.356 4.706 4.350 0.000 0.000 0.295 307 T C -0.823 173.817 174.700 -0.100 0.000 0.993 307 T CA -0.235 61.815 62.100 -0.083 0.000 0.979 307 T CB 0.494 69.315 68.868 -0.078 0.000 0.967 307 T HN 0.826 nan 8.240 nan 0.000 0.441 308 H N 1.240 120.289 119.070 -0.035 0.000 3.015 308 H HA 0.654 5.210 4.556 0.000 0.000 0.268 308 H C 0.228 175.536 175.328 -0.033 0.000 1.113 308 H CA -0.593 55.431 56.048 -0.040 0.000 1.479 308 H CB 0.054 29.793 29.762 -0.038 0.000 1.493 308 H HN 0.464 nan 8.280 nan 0.000 0.486 309 S N 1.616 117.358 115.700 0.069 0.000 2.705 309 S HA 0.327 4.797 4.470 0.000 0.000 0.280 309 S C 0.622 175.448 174.600 0.376 0.000 1.174 309 S CA -0.501 57.785 58.200 0.145 0.000 0.823 309 S CB 1.239 64.531 63.200 0.153 0.000 1.162 309 S HN 0.425 nan 8.310 nan 0.000 0.487 310 S N 1.506 117.642 115.700 0.725 0.000 2.423 310 S HA -0.009 4.461 4.470 0.000 0.000 0.231 310 S C 0.752 176.988 174.600 2.725 0.000 1.014 310 S CA 1.330 59.683 58.200 0.255 0.000 0.965 310 S CB -0.735 58.645 63.200 -6.367 0.000 0.785 310 S HN 0.872 nan 8.310 nan 0.000 0.495 311 D N 0.001 118.722 120.400 -2.797 0.000 2.529 311 D HA 0.130 4.770 4.640 0.000 0.000 0.273 311 D C -0.774 175.074 176.300 -0.753 0.000 1.197 311 D CA -0.850 52.192 54.000 -1.597 0.000 1.070 311 D CB 0.121 40.249 40.800 -1.119 0.000 1.134 311 D HN 0.126 nan 8.370 nan 0.000 0.590 312 F N 0.043 119.791 119.950 -0.336 0.000 2.651 312 F HA 0.339 4.866 4.527 0.000 0.000 0.347 312 F C 1.710 177.357 175.800 -0.255 0.000 1.284 312 F CA -0.339 57.515 58.000 -0.243 0.000 1.175 312 F CB 0.328 39.220 39.000 -0.181 0.000 1.542 312 F HN 0.513 nan 8.300 nan 0.000 0.661 313 G N 1.187 109.877 108.800 -0.183 0.000 2.880 313 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 0.755 175.471 174.900 -0.307 0.000 1.157 313 G CA 0.118 45.104 45.100 -0.189 0.000 0.779 313 G HN 0.703 nan 8.290 nan 0.000 0.539 314 G N -0.538 107.892 108.800 -0.617 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 -1.384 173.104 174.900 -0.686 0.000 1.142 314 G CA -0.345 44.054 45.100 -1.168 0.000 0.908 314 G HN 0.108 nan 8.290 nan 0.000 0.473 315 V N 0.818 120.612 119.914 -0.200 0.000 2.487 315 V HA 0.767 4.887 4.120 0.000 0.000 0.298 315 V C 0.091 176.394 176.094 0.348 0.000 1.028 315 V CA -0.691 61.669 62.300 0.099 0.000 0.860 315 V CB 1.395 33.247 31.823 0.048 0.000 0.991 315 V HN 1.148 nan 8.190 nan 0.000 0.427 316 A N 5.862 128.903 122.820 0.368 0.000 2.374 316 A HA 0.897 5.217 4.320 0.000 0.000 0.305 316 A C -0.970 176.711 177.584 0.161 0.000 1.053 316 A CA -0.484 51.729 52.037 0.293 0.000 0.726 316 A CB 1.055 20.242 19.000 0.311 0.000 1.229 316 A HN 0.766 nan 8.150 nan 0.000 0.431 317 I N 3.202 123.837 120.570 0.109 0.000 2.328 317 I HA 0.334 4.505 4.170 0.000 0.000 0.287 317 I C -0.803 175.354 176.117 0.066 0.000 1.012 317 I CA -0.108 61.241 61.300 0.081 0.000 1.195 317 I CB 1.195 39.233 38.000 0.063 0.000 1.350 317 I HN 0.482 nan 8.210 nan 0.000 0.464 318 I N 6.969 127.591 120.570 0.087 0.000 2.330 318 I HA 0.305 4.475 4.170 0.000 0.000 0.289 318 I C -0.010 176.201 176.117 0.157 0.000 1.001 318 I CA -0.597 60.761 61.300 0.097 0.000 1.193 318 I CB 0.893 38.944 38.000 0.085 0.000 1.345 318 I HN 0.446 nan 8.210 nan 0.000 0.461 319 K N 6.516 126.972 120.400 0.094 0.000 2.174 319 K HA 0.524 4.844 4.320 0.000 0.000 0.275 319 K C -1.117 175.548 176.600 0.108 0.000 1.015 319 K CA -0.422 55.884 56.287 0.033 0.000 0.933 319 K CB 1.227 33.714 32.500 -0.021 0.000 1.025 319 K HN 0.512 nan 8.250 nan 0.000 0.463 320 Y N -1.722 118.577 120.300 -0.001 0.000 2.655 320 Y HA 0.701 5.251 4.550 0.000 0.000 0.336 320 Y C -1.558 174.341 175.900 -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 39.816 38.460 -0.000 0.000 1.295 320 Y HN 0.425 nan 8.280 nan 0.000 0.465 321 A N 1.466 124.395 122.820 0.181 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 0.185 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 1.720 124.687 122.820 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 0.236 0.000 1.134 322 A HN 1.720 nan 8.150 nan 0.000 0.501 323 S N 1.766 117.500 115.700 0.056 0.000 2.402 323 S HA -0.036 4.434 4.470 0.000 0.000 0.229 323 S C 0.688 175.305 174.600 0.029 0.000 1.021 323 S CA 1.276 59.496 58.200 0.033 0.000 0.974 323 S CB -0.488 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 -0.342 120.078 120.400 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 1.219 33.727 32.500 0.013 0.000 1.519 324 K HN -0.060 nan 8.250 nan 0.000 0.432 325 K N 0.049 120.465 120.400 0.026 0.000 2.237 325 K HA 0.513 4.833 4.320 0.000 0.000 0.270 325 K C -0.414 176.192 176.600 0.009 0.000 1.015 325 K CA 0.350 56.652 56.287 0.026 0.000 0.949 325 K CB 0.862 33.375 32.500 0.022 0.000 0.976 325 K HN 0.826 nan 8.250 nan 0.000 0.472 326 G N 2.109 110.910 108.800 0.002 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 -0.620 119.758 120.400 -0.035 0.000 2.183 327 K HA 0.612 4.932 4.320 0.000 0.000 0.274 327 K C -0.805 175.762 176.600 -0.056 0.000 1.009 327 K CA -0.384 55.875 56.287 -0.048 0.000 0.888 327 K CB 1.615 34.085 32.500 -0.049 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 0.306 174.361 174.090 -0.059 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 -0.118 0.000 2.241 328 c HN 0.895 nan 8.230 nan 0.000 0.499 329 A N 2.814 125.610 122.820 -0.040 0.000 2.363 329 A HA 0.619 4.939 4.320 0.000 0.000 0.270 329 A C -0.424 177.163 177.584 0.005 0.000 1.121 329 A CA -0.101 51.925 52.037 -0.019 0.000 0.800 329 A CB 0.278 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 4.321 124.253 119.914 0.030 0.000 2.384 330 V HA 0.446 4.566 4.120 0.000 0.000 0.287 330 V C -0.050 176.132 176.094 0.146 0.000 1.020 330 V CA -0.319 62.015 62.300 0.056 0.000 0.850 330 V CB 1.039 32.876 31.823 0.024 0.000 0.987 330 V HN 0.976 nan 8.190 nan 0.000 0.436 331 H N 2.373 121.460 119.070 0.028 0.000 2.974 331 H HA 0.364 4.920 4.556 0.000 0.000 0.366 331 H C -0.939 174.427 175.328 0.064 0.000 1.155 331 H CA -0.334 55.742 56.048 0.047 0.000 1.186 331 H CB 2.456 32.245 29.762 0.045 0.000 1.799 331 H HN 0.606 nan 8.280 nan 0.000 0.541 332 S N 3.741 119.188 115.700 -0.422 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 -0.175 0.000 1.230 332 S CA -0.682 57.392 58.200 -0.211 0.000 1.053 332 S CB 0.289 63.362 63.200 -0.211 0.000 0.955 332 S HN 0.543 nan 8.310 nan 0.000 0.488 333 M N 3.512 123.128 119.600 0.026 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 0.310 4.660 4.350 0.000 0.000 0.280 334 T C 1.083 175.784 174.700 0.000 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 0.076 0.000 0.933 334 T HN 0.141 nan 8.240 nan 0.000 0.442 335 N N 2.078 120.789 118.700 0.019 0.000 2.453 335 N HA -0.059 4.681 4.740 0.000 0.000 0.183 335 N C 1.787 177.298 175.510 0.002 0.000 1.041 335 N CA 0.478 53.539 53.050 0.018 0.000 0.900 335 N CB -0.023 38.487 38.487 0.038 0.000 0.961 335 N HN 0.727 nan 8.380 nan 0.000 0.443 336 A N 0.254 123.069 122.820 -0.009 0.000 2.206 336 A HA 0.163 4.483 4.320 0.000 0.000 0.211 336 A C 0.701 178.249 177.584 -0.060 0.000 1.158 336 A CA 0.283 52.309 52.037 -0.019 0.000 0.761 336 A CB 0.361 19.358 19.000 -0.007 0.000 0.801 336 A HN 0.008 nan 8.150 nan 0.000 0.473 337 V N -0.685 119.157 119.914 -0.119 0.000 2.656 337 V HA 0.558 4.678 4.120 0.000 0.000 0.307 337 V C -0.300 175.700 176.094 -0.156 0.000 1.051 337 V CA -0.417 61.743 62.300 -0.234 0.000 0.893 337 V CB 1.790 33.205 31.823 -0.680 0.000 0.999 337 V HN 0.181 nan 8.190 nan 0.000 0.426 338 T N 5.219 119.742 114.554 -0.052 0.000 2.861 338 T HA 0.733 5.083 4.350 0.000 0.000 0.287 338 T C -0.854 173.979 174.700 0.223 0.000 1.003 338 T CA -0.296 61.837 62.100 0.055 0.000 0.977 338 T CB 0.837 69.764 68.868 0.098 0.000 0.996 338 T HN 0.431 nan 8.240 nan 0.000 0.448 339 I N 4.792 125.452 120.570 0.151 0.000 2.359 339 I HA 0.477 4.647 4.170 0.000 0.000 0.294 339 I C 1.685 177.795 176.117 -0.012 0.000 0.987 339 I CA -0.861 60.514 61.300 0.126 0.000 1.225 339 I CB 1.645 39.679 38.000 0.056 0.000 1.366 339 I HN 0.654 nan 8.210 nan 0.000 0.466 340 R N 3.270 123.507 120.500 -0.439 0.000 2.075 340 R HA -0.067 4.273 4.340 0.000 0.000 0.232 340 R C 0.065 176.170 176.300 -0.325 0.000 1.126 340 R CA 1.161 56.761 56.100 -0.834 0.000 0.963 340 R CB 0.213 29.721 30.300 -1.319 0.000 0.858 340 R HN 0.590 nan 8.270 nan 0.000 0.435 341 E N -0.811 119.270 120.200 -0.197 0.000 2.316 341 E HA 0.099 4.449 4.350 0.000 0.000 0.275 341 E C 0.022 176.601 176.600 -0.036 0.000 1.029 341 E CA 0.268 56.609 56.400 -0.098 0.000 0.871 341 E CB 1.606 31.267 29.700 -0.065 0.000 1.022 341 E HN 0.324 nan 8.360 nan 0.000 0.418 342 A N 3.579 126.386 122.820 -0.022 0.000 2.035 342 A HA 0.109 4.429 4.320 0.000 0.000 0.208 342 A C 0.443 178.025 177.584 -0.004 0.000 1.206 342 A CA 0.337 52.381 52.037 0.011 0.000 0.773 342 A CB 0.351 19.358 19.000 0.012 0.000 0.878 342 A HN 0.545 nan 8.150 nan 0.000 0.469 343 E N -0.220 119.965 120.200 -0.026 0.000 2.304 343 E HA 0.519 4.869 4.350 0.000 0.000 0.277 343 E C -1.786 174.789 176.600 -0.041 0.000 0.898 343 E CA -0.665 55.713 56.400 -0.037 0.000 0.764 343 E CB 1.701 31.372 29.700 -0.050 0.000 1.216 343 E HN 0.421 nan 8.360 nan 0.000 0.419 344 I N -0.061 120.481 120.570 -0.048 0.000 2.828 344 I HA 0.539 4.709 4.170 0.000 0.000 0.302 344 I C -0.790 175.294 176.117 -0.055 0.000 1.101 344 I CA -0.683 60.589 61.300 -0.046 0.000 1.031 344 I CB 2.011 39.987 38.000 -0.041 0.000 1.231 344 I HN 0.418 nan 8.210 nan 0.000 0.427 345 E N 3.703 123.884 120.200 -0.032 0.000 2.200 345 E HA 0.525 4.875 4.350 0.000 0.000 0.283 345 E C -0.871 175.724 176.600 -0.007 0.000 1.015 345 E CA -0.826 55.560 56.400 -0.022 0.000 0.819 345 E CB 1.449 31.146 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 0.439 4.559 4.120 0.000 0.000 0.307 346 V C 0.304 176.471 176.094 0.121 0.000 1.052 346 V CA -0.467 61.845 62.300 0.020 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 2.375 122.719 120.200 0.241 0.000 2.629 347 E HA 0.516 4.866 4.350 0.000 0.000 0.197 347 E C 0.859 177.537 176.600 0.129 0.000 0.955 347 E CA 1.206 57.689 56.400 0.139 0.000 1.191 347 E CB 1.057 30.813 29.700 0.092 0.000 1.175 347 E HN 1.119 nan 8.360 nan 0.000 0.501 348 G N 0.197 109.088 108.800 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 1.575 120.212 118.700 -0.105 0.000 3.298 349 N HA 0.415 5.155 4.740 0.000 0.000 0.292 349 N C -0.261 175.075 175.510 -0.290 0.000 1.271 349 N CA 0.324 53.261 53.050 -0.187 0.000 1.184 349 N CB 1.471 39.899 38.487 -0.099 0.000 1.452 349 N HN 0.329 nan 8.380 nan 0.000 0.534 350 S N 0.649 115.995 115.700 -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 64.438 63.200 -0.307 0.000 1.271 350 S HN 0.581 nan 8.310 nan 0.000 0.567 351 Q N 0.634 120.241 119.800 -0.322 0.000 2.423 351 Q HA 0.753 5.093 4.340 0.000 0.000 0.278 351 Q C -1.380 174.740 176.000 0.200 0.000 1.097 351 Q CA -1.068 54.705 55.803 -0.050 0.000 0.809 351 Q CB 1.456 30.177 28.738 -0.028 0.000 1.391 351 Q HN 0.581 nan 8.270 nan 0.000 0.428 352 L N -1.647 119.738 121.223 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 0.113 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 0.161 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 0.080 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 0.060 0.000 1.007 353 Q CA -0.724 55.121 55.803 0.070 0.000 0.810 353 Q CB 2.009 30.779 28.738 0.052 0.000 1.264 353 Q HN 0.833 nan 8.270 nan 0.000 0.452 354 I N -0.615 120.008 120.570 0.090 0.000 2.846 354 I HA 0.649 4.819 4.170 0.000 0.000 0.307 354 I C -0.674 175.516 176.117 0.123 0.000 1.053 354 I CA -0.811 60.540 61.300 0.086 0.000 1.050 354 I CB 2.485 40.547 38.000 0.103 0.000 1.239 354 I HN 0.248 nan 8.210 nan 0.000 0.439 355 S N 3.509 119.237 115.700 0.045 0.000 2.454 355 S HA 0.743 5.213 4.470 0.000 0.000 0.306 355 S C -0.743 173.947 174.600 0.150 0.000 1.100 355 S CA -0.526 57.687 58.200 0.020 0.000 1.087 355 S CB 0.929 64.040 63.200 -0.148 0.000 1.019 355 S HN 0.573 nan 8.310 nan 0.000 0.480 356 F N 0.027 120.070 119.950 0.155 0.000 2.588 356 F HA 0.874 5.401 4.527 0.000 0.000 0.314 356 F C -0.332 175.595 175.800 0.211 0.000 1.069 356 F CA -0.953 57.168 58.000 0.201 0.000 0.931 356 F CB 1.399 40.369 39.000 -0.050 0.000 1.260 356 F HN 0.415 nan 8.300 nan 0.000 0.465 357 S N 1.263 117.100 115.700 0.228 0.000 2.502 357 S HA 0.748 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 57.953 58.200 -0.106 0.000 1.045 357 S CB 1.448 64.324 63.200 -0.540 0.000 1.019 357 S HN 1.097 nan 8.310 nan 0.000 0.481 358 T N 2.186 116.750 114.554 0.016 0.000 2.853 358 T HA 0.654 5.004 4.350 0.000 0.000 0.311 358 T C 0.171 174.905 174.700 0.056 0.000 1.307 358 T CA 0.191 62.314 62.100 0.038 0.000 1.019 358 T CB 1.284 70.195 68.868 0.071 0.000 1.264 358 T HN 0.717 nan 8.240 nan 0.000 0.497 359 A N 2.396 125.229 122.820 0.021 0.000 2.252 359 A HA 0.501 4.821 4.320 0.000 0.000 0.213 359 A C 0.341 177.843 177.584 -0.137 0.000 1.188 359 A CA 0.075 52.109 52.037 -0.004 0.000 0.863 359 A CB -0.132 18.856 19.000 -0.021 0.000 0.893 359 A HN 0.546 nan 8.150 nan 0.000 0.495 360 L N -0.075 121.094 121.223 -0.089 0.000 2.367 360 L HA 0.363 4.703 4.340 0.000 0.000 0.275 360 L C 1.572 178.342 176.870 -0.167 0.000 1.129 360 L CA 0.533 55.299 54.840 -0.124 0.000 0.839 360 L CB 1.186 43.229 42.059 -0.027 0.000 1.133 360 L HN 0.264 nan 8.230 nan 0.000 0.453 361 A N 1.926 124.592 122.820 -0.257 0.000 1.970 361 A HA 0.039 4.359 4.320 0.000 0.000 0.216 361 A C 0.992 178.562 177.584 -0.023 0.000 1.170 361 A CA 0.775 52.721 52.037 -0.152 0.000 0.645 361 A CB -0.054 18.855 19.000 -0.151 0.000 0.816 361 A HN 0.607 nan 8.150 nan 0.000 0.447 362 S N 0.370 116.063 115.700 -0.012 0.000 2.516 362 S HA 0.594 5.064 4.470 0.000 0.000 0.268 362 S C -0.328 174.307 174.600 0.058 0.000 1.251 362 S CA -0.171 58.045 58.200 0.027 0.000 1.153 362 S CB 0.954 64.167 63.200 0.022 0.000 1.009 362 S HN 0.625 nan 8.310 nan 0.000 0.479 363 A N 3.152 126.037 122.820 0.108 0.000 2.294 363 A HA 0.484 4.804 4.320 0.000 0.000 0.316 363 A C 0.096 177.803 177.584 0.205 0.000 1.359 363 A CA -0.573 51.566 52.037 0.169 0.000 0.956 363 A CB 0.302 19.434 19.000 0.220 0.000 1.155 363 A HN 0.654 nan 8.150 nan 0.000 0.544 364 E N 2.513 122.803 120.200 0.149 0.000 2.114 364 E HA 0.506 4.856 4.350 0.000 0.000 0.266 364 E C -1.361 175.256 176.600 0.027 0.000 0.896 364 E CA -0.202 56.219 56.400 0.034 0.000 0.750 364 E CB 1.269 31.068 29.700 0.166 0.000 1.121 364 E HN 0.632 nan 8.360 nan 0.000 0.413 365 F N -0.467 119.239 119.950 -0.407 0.000 2.613 365 F HA 0.626 5.153 4.527 0.000 0.000 0.314 365 F C -0.637 174.936 175.800 -0.377 0.000 1.075 365 F CA -1.457 56.354 58.000 -0.316 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 1.506 121.980 120.500 -0.043 0.000 2.393 366 R HA 0.730 5.070 4.340 0.000 0.000 0.310 366 R C -1.544 174.773 176.300 0.028 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 0.046 0.000 1.124 366 R HN 0.619 nan 8.270 nan 0.000 0.450 367 V N 3.278 123.182 119.914 -0.016 0.000 2.384 367 V HA 0.212 4.332 4.120 0.000 0.000 0.287 367 V C -0.182 175.932 176.094 0.034 0.000 1.020 367 V CA -0.676 61.644 62.300 0.034 0.000 0.850 367 V CB 1.445 33.282 31.823 0.023 0.000 0.987 367 V HN 0.693 nan 8.190 nan 0.000 0.436 368 Q N 3.887 123.727 119.800 0.067 0.000 2.390 368 Q HA 0.499 4.839 4.340 0.000 0.000 0.249 368 Q C -1.338 174.688 176.000 0.043 0.000 0.996 368 Q CA -0.359 55.481 55.803 0.061 0.000 0.899 368 Q CB 1.516 30.309 28.738 0.093 0.000 1.216 368 Q HN 0.651 nan 8.270 nan 0.000 0.465 369 V N 4.875 124.791 119.914 0.002 0.000 2.328 369 V HA 0.206 4.326 4.120 0.000 0.000 0.278 369 V C 0.753 176.819 176.094 -0.047 0.000 1.021 369 V CA -0.553 61.724 62.300 -0.039 0.000 0.838 369 V CB 0.136 31.903 31.823 -0.094 0.000 0.999 369 V HN 1.161 nan 8.190 nan 0.000 0.447 370 c N 3.969 122.546 118.600 -0.038 0.000 1.440 370 c HA -0.269 4.301 4.570 0.000 0.000 0.081 370 c C 2.190 176.274 174.090 -0.010 0.000 0.614 370 c CA 1.221 57.532 56.329 -0.031 0.000 0.721 370 c CB -1.562 40.919 42.510 -0.048 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 -0.010 0.000 2.593 371 S HA 0.256 4.726 4.470 0.000 0.000 0.236 371 S C -0.164 174.439 174.600 0.004 0.000 0.991 371 S CA 0.493 58.693 58.200 -0.001 0.000 0.963 371 S CB 0.554 63.751 63.200 -0.006 0.000 0.865 371 S HN 0.782 nan 8.310 nan 0.000 0.488 372 T N 2.222 116.778 114.554 0.002 0.000 2.829 372 T HA 0.433 4.783 4.350 0.000 0.000 0.280 372 T C -0.523 174.185 174.700 0.014 0.000 0.999 372 T CA -0.571 61.533 62.100 0.008 0.000 0.983 372 T CB 1.830 70.703 68.868 0.008 0.000 0.968 372 T HN 0.106 nan 8.240 nan 0.000 0.446 373 Q N 1.247 121.060 119.800 0.021 0.000 2.230 373 Q HA 0.699 5.039 4.340 0.000 0.000 0.253 373 Q C -1.070 174.942 176.000 0.019 0.000 0.919 373 Q CA -0.762 55.056 55.803 0.025 0.000 0.908 373 Q CB 2.387 31.147 28.738 0.036 0.000 1.245 373 Q HN 0.443 nan 8.270 nan 0.000 0.437 374 V N 2.454 122.371 119.914 0.005 0.000 2.638 374 V HA 0.272 4.392 4.120 0.000 0.000 0.306 374 V C -1.435 174.628 176.094 -0.052 0.000 1.052 374 V CA -0.624 61.671 62.300 -0.008 0.000 0.885 374 V CB 1.763 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 5.297 124.294 119.070 -0.122 0.000 2.580 375 H HA 0.534 5.090 4.556 0.000 0.000 0.322 375 H C -0.572 174.583 175.328 -0.290 0.000 1.082 375 H CA 0.108 56.044 56.048 -0.186 0.000 1.383 375 H CB 0.788 30.475 29.762 -0.124 0.000 1.450 375 H HN 0.802 nan 8.280 nan 0.000 0.505 376 c N 4.847 122.869 118.600 -0.964 0.000 2.345 376 c HA 0.721 5.291 4.570 0.000 0.000 0.323 376 c C 0.000 173.558 174.090 -0.887 0.000 1.276 376 c CA -0.689 55.063 56.329 -0.962 0.000 1.543 376 c CB -0.087 41.483 42.510 -1.566 0.000 2.211 376 c HN 0.936 nan 8.230 nan 0.000 0.493 377 A N 2.737 125.337 122.820 -0.366 0.000 2.271 377 A HA 0.844 5.164 4.320 0.000 0.000 0.317 377 A C -0.215 177.340 177.584 -0.048 0.000 1.245 377 A CA -0.198 51.761 52.037 -0.130 0.000 0.857 377 A CB 0.521 19.531 19.000 0.015 0.000 1.175 377 A HN 1.267 nan 8.150 nan 0.000 0.512 378 A N 2.371 125.218 122.820 0.045 0.000 2.374 378 A HA 0.663 4.983 4.320 0.000 0.000 0.305 378 A C -0.501 177.154 177.584 0.117 0.000 1.053 378 A CA -0.454 51.679 52.037 0.159 0.000 0.726 378 A CB 0.912 20.145 19.000 0.387 0.000 1.229 378 A HN 0.816 nan 8.150 nan 0.000 0.431 379 E N 2.222 122.457 120.200 0.058 0.000 2.035 379 E HA 0.415 4.765 4.350 0.000 0.000 0.271 379 E C -1.060 175.416 176.600 -0.206 0.000 0.953 379 E CA -0.384 55.986 56.400 -0.051 0.000 0.777 379 E CB 0.393 30.065 29.700 -0.047 0.000 1.104 379 E HN 0.689 nan 8.360 nan 0.000 0.408 380 c N 5.126 123.654 118.600 -0.119 0.000 2.330 380 c HA 0.426 4.996 4.570 0.000 0.000 0.344 380 c C 0.109 174.137 174.090 -0.105 0.000 1.273 380 c CA -0.880 55.397 56.329 -0.087 0.000 1.879 380 c CB -0.079 42.517 42.510 0.145 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 0.086 0.000 2.496 381 H HA 0.374 4.930 4.556 0.000 0.000 0.342 381 H C -2.337 172.778 175.328 -0.356 0.000 1.170 381 H CA -1.882 54.156 56.048 -0.017 0.000 1.274 381 H CB 0.633 30.380 29.762 -0.026 0.000 1.538 381 H HN 0.356 nan 8.280 nan 0.000 0.542 382 P HA 0.066 nan 4.420 nan 0.000 0.271 382 P C -2.132 174.998 177.300 -0.284 0.000 1.218 382 P CA -0.964 61.870 63.100 -0.443 0.000 0.780 382 P CB 0.190 31.839 31.700 -0.084 0.000 0.901 383 P HA 0.216 nan 4.420 nan 0.000 0.312 383 P C 0.914 178.166 177.300 -0.080 0.000 1.308 383 P CA -0.333 62.682 63.100 -0.142 0.000 0.743 383 P CB 0.677 32.308 31.700 -0.115 0.000 1.364 384 K N -0.359 120.012 120.400 -0.048 0.000 2.067 384 K HA -0.232 4.088 4.320 0.000 0.000 0.226 384 K C 0.810 177.396 176.600 -0.023 0.000 1.046 384 K CA 2.800 59.071 56.287 -0.027 0.000 0.967 384 K CB -0.427 32.064 32.500 -0.015 0.000 0.749 384 K HN 0.848 nan 8.250 nan 0.000 0.456 385 D N -4.944 115.437 120.400 -0.031 0.000 2.879 385 D HA 0.113 4.753 4.640 0.000 0.000 0.346 385 D C -0.290 176.001 176.300 -0.016 0.000 1.390 385 D CA -0.670 53.326 54.000 -0.005 0.000 0.838 385 D CB 0.059 40.877 40.800 0.030 0.000 1.416 385 D HN 0.003 nan 8.370 nan 0.000 0.493 386 H N -0.480 118.589 119.070 -0.001 0.000 1.891 386 H HA 0.224 4.780 4.556 0.000 0.000 0.317 386 H C 0.614 175.920 175.328 -0.036 0.000 1.932 386 H CA 0.546 56.593 56.048 -0.001 0.000 1.369 386 H CB 0.082 29.845 29.762 0.003 0.000 1.690 386 H HN 0.335 nan 8.280 nan 0.000 0.527 387 I N 0.193 120.859 120.570 0.161 0.000 3.378 387 I HA -0.316 3.854 4.170 0.000 0.000 0.126 387 I C 0.186 176.258 176.117 -0.076 0.000 0.955 387 I CA 0.849 62.158 61.300 0.016 0.000 2.755 387 I CB -1.248 36.754 38.000 0.004 0.000 1.039 387 I HN 0.140 nan 8.210 nan 0.000 0.345 388 V N 5.498 125.308 119.914 -0.173 0.000 2.823 388 V HA 0.421 4.541 4.120 0.000 0.000 0.312 388 V C 0.496 176.384 176.094 -0.343 0.000 1.072 388 V CA -0.377 61.706 62.300 -0.362 0.000 0.937 388 V CB 2.197 33.656 31.823 -0.606 0.000 1.013 388 V HN 0.954 nan 8.190 nan 0.000 0.430 389 N N 2.120 120.614 118.700 -0.345 0.000 2.279 389 N HA 0.185 4.925 4.740 0.000 0.000 0.226 389 N C -0.701 174.783 175.510 -0.043 0.000 1.126 389 N CA -0.212 52.755 53.050 -0.138 0.000 0.846 389 N CB 0.022 38.493 38.487 -0.027 0.000 1.050 389 N HN 0.585 nan 8.380 nan 0.000 0.502 390 Y N -2.967 117.303 120.300 -0.050 0.000 2.553 390 Y HA 0.831 5.381 4.550 0.000 0.000 0.347 390 Y C -2.971 172.887 175.900 -0.069 0.000 1.019 390 Y CA -2.827 55.234 58.100 -0.065 0.000 1.032 390 Y CB 0.571 38.975 38.460 -0.092 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 63.128 63.100 0.046 0.000 0.800 391 P CB 0.000 31.717 31.700 0.028 0.000 0.726