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_D 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 5.193 125.074 120.200 -0.532 0.000 2.105 2 E HA 0.130 4.480 4.350 0.000 0.000 0.285 2 E C -1.411 174.854 176.600 -0.557 0.000 1.055 2 E CA -0.502 55.650 56.400 -0.413 0.000 0.843 2 E CB 0.444 29.975 29.700 -0.282 0.000 1.067 2 E HN 0.669 nan 8.360 nan 0.000 0.398 3 H N 3.360 122.243 119.070 -0.312 0.000 2.519 3 H HA 0.356 4.912 4.556 0.000 0.000 0.316 3 H C -1.319 173.947 175.328 -0.104 0.000 1.065 3 H CA -0.538 55.427 56.048 -0.138 0.000 1.264 3 H CB 0.781 30.586 29.762 0.073 0.000 1.413 3 H HN 0.177 nan 8.280 nan 0.000 0.465 4 V N 5.671 125.269 119.914 -0.526 0.000 2.448 4 V HA 0.428 4.548 4.120 0.000 0.000 0.295 4 V C 0.168 176.010 176.094 -0.421 0.000 1.025 4 V CA -0.484 61.601 62.300 -0.358 0.000 0.859 4 V CB 1.470 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 -0.258 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 -0.335 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 3.665 123.538 119.914 -0.068 0.000 2.525 6 V HA 0.607 4.727 4.120 0.000 0.000 0.299 6 V C -0.239 175.778 176.094 -0.128 0.000 1.034 6 V CA -0.813 61.441 62.300 -0.077 0.000 0.863 6 V CB 1.167 32.949 31.823 -0.068 0.000 0.999 6 V HN 0.842 nan 8.190 nan 0.000 0.423 7 I N 2.978 123.447 120.570 -0.168 0.000 2.603 7 I HA 0.801 4.971 4.170 0.000 0.000 0.300 7 I C -2.760 173.185 176.117 -0.285 0.000 1.017 7 I CA -2.799 58.280 61.300 -0.368 0.000 1.098 7 I CB 2.294 40.017 38.000 -0.462 0.000 1.279 7 I HN 0.340 nan 8.210 nan 0.000 0.437 8 P HA 0.086 nan 4.420 nan 0.000 0.271 8 P C -0.795 176.492 177.300 -0.022 0.000 1.218 8 P CA -0.163 62.866 63.100 -0.117 0.000 0.780 8 P CB 0.368 32.042 31.700 -0.043 0.000 0.901 9 N N 1.721 120.418 118.700 -0.005 0.000 2.971 9 N HA 0.058 4.798 4.740 0.000 0.000 0.294 9 N C -1.084 174.470 175.510 0.074 0.000 1.210 9 N CA 0.282 53.346 53.050 0.023 0.000 1.157 9 N CB -0.857 37.613 38.487 -0.029 0.000 1.450 9 N HN 0.175 nan 8.380 nan 0.000 0.527 10 T N 1.020 115.656 114.554 0.136 0.000 2.881 10 T HA 0.282 4.632 4.350 0.000 0.000 0.291 10 T C -0.164 174.621 174.700 0.142 0.000 0.990 10 T CA -0.583 61.603 62.100 0.145 0.000 0.976 10 T CB 1.425 70.395 68.868 0.170 0.000 0.970 10 T HN -0.095 nan 8.240 nan 0.000 0.438 11 V N 2.539 122.505 119.914 0.087 0.000 2.649 11 V HA 0.568 4.688 4.120 0.000 0.000 0.292 11 V C 1.417 177.529 176.094 0.030 0.000 1.055 11 V CA 0.901 63.236 62.300 0.058 0.000 1.023 11 V CB 1.001 32.850 31.823 0.043 0.000 0.992 11 V HN 1.270 nan 8.190 nan 0.000 0.480 12 G N 3.636 112.441 108.800 0.007 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 -0.139 174.726 174.900 -0.058 0.000 0.981 12 G CA 0.030 45.121 45.100 -0.015 0.000 0.665 12 G HN 0.852 nan 8.290 nan 0.000 0.528 13 V N 1.496 121.331 119.914 -0.132 0.000 2.326 13 V HA 0.474 4.594 4.120 0.000 0.000 0.281 13 V C -2.044 173.704 176.094 -0.577 0.000 1.015 13 V CA -1.863 60.238 62.300 -0.331 0.000 0.823 13 V CB 1.834 33.436 31.823 -0.369 0.000 1.009 13 V HN 0.130 nan 8.190 nan 0.000 0.436 14 P HA 0.348 nan 4.420 nan 0.000 0.276 14 P C -1.311 175.809 177.300 -0.300 0.000 1.243 14 P CA -0.066 62.898 63.100 -0.228 0.000 0.768 14 P CB 0.213 31.890 31.700 -0.038 0.000 0.856 15 Y N 1.552 121.915 120.300 0.105 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 0.132 0.000 1.011 15 Y CA -0.659 57.510 58.100 0.115 0.000 1.093 15 Y CB 1.744 40.265 38.460 0.102 0.000 1.201 15 Y HN 0.052 nan 8.280 nan 0.000 0.455 16 K N 1.954 122.542 120.400 0.313 0.000 2.213 16 K HA 0.420 4.740 4.320 0.000 0.000 0.270 16 K C -0.620 176.161 176.600 0.302 0.000 1.002 16 K CA -0.435 56.017 56.287 0.276 0.000 0.868 16 K CB 2.023 34.689 32.500 0.277 0.000 1.093 16 K HN 0.663 nan 8.250 nan 0.000 0.454 17 T N 2.979 117.662 114.554 0.214 0.000 2.812 17 T HA 0.342 4.692 4.350 0.000 0.000 0.282 17 T C -1.237 173.437 174.700 -0.044 0.000 0.990 17 T CA -0.767 61.435 62.100 0.169 0.000 0.960 17 T CB 0.595 69.630 68.868 0.278 0.000 0.948 17 T HN 0.334 nan 8.240 nan 0.000 0.438 18 L N 7.187 128.305 121.223 -0.175 0.000 2.260 18 L HA 0.594 4.934 4.340 0.000 0.000 0.289 18 L C -0.742 176.038 176.870 -0.150 0.000 1.057 18 L CA -0.192 54.438 54.840 -0.349 0.000 0.811 18 L CB 0.785 42.435 42.059 -0.682 0.000 1.184 18 L HN 0.434 nan 8.230 nan 0.000 0.429 19 V N 5.265 125.044 119.914 -0.225 0.000 2.368 19 V HA 0.314 4.434 4.120 0.000 0.000 0.266 19 V C 0.010 176.113 176.094 0.016 0.000 1.045 19 V CA -0.472 61.741 62.300 -0.145 0.000 0.899 19 V CB 0.889 32.598 31.823 -0.189 0.000 1.006 19 V HN 0.827 nan 8.190 nan 0.000 0.470 20 N N 4.166 122.903 118.700 0.061 0.000 2.706 20 N HA 0.266 5.006 4.740 0.000 0.000 0.240 20 N C -0.246 175.139 175.510 -0.207 0.000 1.039 20 N CA -0.486 52.550 53.050 -0.023 0.000 0.888 20 N CB 0.645 39.142 38.487 0.016 0.000 1.128 20 N HN 0.631 nan 8.380 nan 0.000 0.512 21 R N 3.301 123.530 120.500 -0.452 0.000 2.267 21 R HA 0.347 4.687 4.340 0.000 0.000 0.319 21 R C -2.333 173.796 176.300 -0.286 0.000 1.067 21 R CA -1.645 53.938 56.100 -0.861 0.000 0.936 21 R CB 0.514 29.968 30.300 -1.410 0.000 1.006 21 R HN 0.345 nan 8.270 nan 0.000 0.452 22 P HA 0.026 nan 4.420 nan 0.000 0.263 22 P C 0.212 177.512 177.300 0.000 0.000 1.195 22 P CA 0.821 63.892 63.100 -0.048 0.000 0.762 22 P CB 0.843 32.529 31.700 -0.025 0.000 0.799 23 G N 1.390 110.147 108.800 -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 -0.433 174.206 174.900 -0.434 0.000 0.977 23 G CA -0.311 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 0.302 120.523 120.300 -0.131 0.000 2.462 24 Y HA 0.687 5.237 4.550 0.000 0.000 0.346 24 Y C 0.741 176.618 175.900 -0.039 0.000 0.976 24 Y CA -0.400 57.645 58.100 -0.090 0.000 1.044 24 Y CB 2.019 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 3.794 119.576 115.700 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 0.105 nan 4.420 nan 0.000 0.267 26 P C -0.610 176.692 177.300 0.004 0.000 1.200 26 P CA 0.145 63.258 63.100 0.021 0.000 0.772 26 P CB 0.344 32.042 31.700 -0.003 0.000 0.855 27 M N 2.883 122.470 119.600 -0.022 0.000 2.253 27 M HA 0.355 4.835 4.480 0.000 0.000 0.314 27 M C -1.598 174.638 176.300 -0.107 0.000 1.019 27 M CA -0.896 54.358 55.300 -0.077 0.000 0.932 27 M CB 1.497 34.020 32.600 -0.128 0.000 1.606 27 M HN -0.062 nan 8.290 nan 0.000 0.430 28 V N 6.539 126.405 119.914 -0.080 0.000 2.370 28 V HA 0.450 4.570 4.120 0.000 0.000 0.279 28 V C -0.398 175.684 176.094 -0.020 0.000 1.029 28 V CA -0.545 61.725 62.300 -0.050 0.000 0.870 28 V CB 1.398 33.238 31.823 0.028 0.000 0.984 28 V HN 0.781 nan 8.190 nan 0.000 0.451 29 L N 4.476 125.699 121.223 -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 54.547 54.840 0.060 0.000 0.816 29 L CB 1.935 44.039 42.059 0.075 0.000 1.236 29 L HN 0.641 nan 8.230 nan 0.000 0.419 30 E N 4.360 124.627 120.200 0.111 0.000 2.174 30 E HA 0.495 4.845 4.350 0.000 0.000 0.282 30 E C -1.206 175.475 176.600 0.135 0.000 0.992 30 E CA -0.517 55.956 56.400 0.121 0.000 0.803 30 E CB 1.086 30.834 29.700 0.081 0.000 1.090 30 E HN 0.505 nan 8.360 nan 0.000 0.396 31 M N 3.641 123.343 119.600 0.171 0.000 2.393 31 M HA 0.349 4.829 4.480 0.000 0.000 0.316 31 M C -0.761 175.641 176.300 0.170 0.000 1.087 31 M CA -0.561 54.845 55.300 0.176 0.000 0.937 31 M CB 2.245 34.977 32.600 0.220 0.000 1.668 31 M HN 0.428 nan 8.290 nan 0.000 0.438 32 E N 3.223 123.487 120.200 0.107 0.000 2.274 32 E HA 0.343 4.693 4.350 0.000 0.000 0.269 32 E C -1.286 175.353 176.600 0.065 0.000 0.891 32 E CA -0.606 55.834 56.400 0.067 0.000 0.784 32 E CB 2.023 31.728 29.700 0.008 0.000 1.225 32 E HN 0.741 nan 8.360 nan 0.000 0.412 33 L N 6.232 127.511 121.223 0.094 0.000 2.810 33 L HA -0.159 4.181 4.340 0.000 0.000 0.279 33 L C 1.391 178.277 176.870 0.025 0.000 1.144 33 L CA 0.232 55.114 54.840 0.070 0.000 0.998 33 L CB 0.119 42.231 42.059 0.088 0.000 1.342 33 L HN 0.739 nan 8.230 nan 0.000 0.473 34 L N 2.825 124.049 121.223 0.000 0.000 1.909 34 L HA -0.012 4.328 4.340 0.000 0.000 0.216 34 L C 0.986 177.845 176.870 -0.018 0.000 1.097 34 L CA 1.484 56.310 54.840 -0.024 0.000 0.777 34 L CB -0.119 41.906 42.059 -0.058 0.000 0.887 34 L HN 0.792 nan 8.230 nan 0.000 0.432 35 S N -1.723 113.961 115.700 -0.027 0.000 2.541 35 S HA 0.576 5.046 4.470 0.000 0.000 0.271 35 S C -1.013 173.574 174.600 -0.020 0.000 1.133 35 S CA -0.799 57.390 58.200 -0.019 0.000 0.876 35 S CB 2.201 65.384 63.200 -0.029 0.000 1.105 35 S HN -0.056 nan 8.310 nan 0.000 0.470 36 V N 2.414 122.328 119.914 -0.000 0.000 2.409 36 V HA 0.540 4.660 4.120 0.000 0.000 0.290 36 V C -0.400 175.707 176.094 0.022 0.000 1.017 36 V CA -0.366 61.940 62.300 0.010 0.000 0.841 36 V CB 1.467 33.307 31.823 0.028 0.000 1.003 36 V HN 1.036 nan 8.190 nan 0.000 0.426 37 T N 6.626 121.187 114.554 0.013 0.000 2.794 37 T HA 0.660 5.010 4.350 0.000 0.000 0.280 37 T C -0.268 174.482 174.700 0.084 0.000 0.987 37 T CA -0.280 61.842 62.100 0.036 0.000 0.993 37 T CB 1.075 69.942 68.868 -0.002 0.000 0.939 37 T HN 0.382 nan 8.240 nan 0.000 0.449 38 L N 3.270 124.558 121.223 0.108 0.000 2.337 38 L HA 0.421 4.761 4.340 0.000 0.000 0.269 38 L C 0.421 177.376 176.870 0.141 0.000 1.018 38 L CA -0.433 54.487 54.840 0.133 0.000 0.876 38 L CB 0.933 43.075 42.059 0.138 0.000 1.236 38 L HN 0.606 nan 8.230 nan 0.000 0.436 39 E N 5.945 126.193 120.200 0.081 0.000 2.035 39 E HA 0.312 4.662 4.350 0.000 0.000 0.271 39 E C -2.341 174.215 176.600 -0.073 0.000 0.953 39 E CA -1.840 54.558 56.400 -0.003 0.000 0.777 39 E CB 1.295 30.999 29.700 0.007 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 -0.665 176.468 177.300 -0.278 0.000 1.240 40 P CA -0.436 62.528 63.100 -0.225 0.000 0.798 40 P CB 0.975 32.475 31.700 -0.333 0.000 0.979 41 T N 3.057 117.434 114.554 -0.294 0.000 2.779 41 T HA 0.299 4.649 4.350 0.000 0.000 0.296 41 T C 0.359 174.763 174.700 -0.493 0.000 0.938 41 T CA -0.046 61.855 62.100 -0.332 0.000 1.119 41 T CB -0.322 68.399 68.868 -0.246 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 0.507 177.352 176.870 -0.042 0.000 1.036 42 L CA -0.718 53.961 54.840 -0.269 0.000 0.807 42 L CB 1.743 43.507 42.059 -0.493 0.000 1.226 42 L HN 0.522 nan 8.230 nan 0.000 0.433 43 S N 3.104 118.882 115.700 0.130 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 57.688 58.200 0.202 0.000 1.090 43 S CB 0.840 64.178 63.200 0.230 0.000 1.019 43 S HN 0.449 nan 8.310 nan 0.000 0.482 44 L N 5.029 126.383 121.223 0.217 0.000 2.500 44 L HA 0.317 4.657 4.340 0.000 0.000 0.272 44 L C 0.770 177.615 176.870 -0.043 0.000 1.149 44 L CA 0.824 55.645 54.840 -0.032 0.000 0.897 44 L CB 0.472 42.485 42.059 -0.077 0.000 1.178 44 L HN 0.642 nan 8.230 nan 0.000 0.473 45 D N 3.459 123.796 120.400 -0.106 0.000 2.202 45 D HA 0.062 4.702 4.640 0.000 0.000 0.214 45 D C -0.583 175.780 176.300 0.106 0.000 0.967 45 D CA 1.748 55.768 54.000 0.034 0.000 0.871 45 D CB 0.193 41.075 40.800 0.137 0.000 1.020 45 D HN 0.611 nan 8.370 nan 0.000 0.474 46 Y N -1.443 118.807 120.300 -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 -1.873 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 -0.440 120.220 120.570 0.150 0.000 2.693 47 I HA 0.926 5.096 4.170 0.000 0.000 0.303 47 I C -0.518 175.677 176.117 0.130 0.000 1.025 47 I CA -0.677 60.661 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 3.577 118.117 114.554 -0.024 0.000 2.906 48 T HA 0.843 5.193 4.350 0.000 0.000 0.295 48 T C -0.765 173.700 174.700 -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 1.413 119.728 118.600 -0.475 0.000 3.266 49 c HA 0.705 5.275 4.570 0.000 0.000 0.369 49 c C -0.361 173.544 174.090 -0.309 0.000 1.580 49 c CA -1.098 54.723 56.329 -0.846 0.000 1.165 49 c CB 0.661 42.914 42.510 -0.428 0.000 1.835 49 c HN 0.950 nan 8.230 nan 0.000 0.433 50 E N 0.608 120.739 120.200 -0.115 0.000 2.360 50 E HA 0.420 4.770 4.350 0.000 0.000 0.269 50 E C -0.788 175.804 176.600 -0.014 0.000 1.022 50 E CA -0.097 56.324 56.400 0.035 0.000 0.887 50 E CB 0.510 30.255 29.700 0.075 0.000 0.990 50 E HN 0.594 nan 8.360 nan 0.000 0.426 51 Y N 2.383 122.699 120.300 0.027 0.000 2.326 51 Y HA 0.470 5.020 4.550 0.000 0.000 0.324 51 Y C -0.313 175.586 175.900 -0.002 0.000 1.291 51 Y CA -0.976 57.118 58.100 -0.010 0.000 1.348 51 Y CB 0.616 39.058 38.460 -0.029 0.000 1.294 51 Y HN 0.269 nan 8.280 nan 0.000 0.525 52 K N 0.132 120.688 120.400 0.259 0.000 2.385 52 K HA 0.492 4.812 4.320 0.000 0.000 0.248 52 K C -1.468 175.224 176.600 0.154 0.000 0.955 52 K CA -0.788 55.589 56.287 0.151 0.000 0.816 52 K CB 1.914 34.446 32.500 0.053 0.000 1.250 52 K HN 0.890 nan 8.250 nan 0.000 0.434 53 T N 2.291 116.833 114.554 -0.020 0.000 2.801 53 T HA 0.215 4.565 4.350 0.000 0.000 0.306 53 T C -0.536 174.020 174.700 -0.241 0.000 1.020 53 T CA -0.560 61.431 62.100 -0.182 0.000 0.948 53 T CB 0.797 69.515 68.868 -0.251 0.000 0.962 53 T HN 0.254 nan 8.240 nan 0.000 0.465 54 V N 5.987 125.682 119.914 -0.365 0.000 2.405 54 V HA 0.313 4.433 4.120 0.000 0.000 0.264 54 V C 0.112 176.030 176.094 -0.293 0.000 1.048 54 V CA -0.269 61.811 62.300 -0.367 0.000 0.966 54 V CB -0.197 31.290 31.823 -0.560 0.000 1.015 54 V HN 0.768 nan 8.190 nan 0.000 0.477 55 I N 8.222 128.689 120.570 -0.172 0.000 2.420 55 I HA 0.398 4.568 4.170 0.000 0.000 0.282 55 I C -1.666 174.427 176.117 -0.039 0.000 1.019 55 I CA -1.457 59.773 61.300 -0.117 0.000 1.130 55 I CB 1.654 39.567 38.000 -0.146 0.000 1.262 55 I HN 0.498 nan 8.210 nan 0.000 0.454 56 P HA 0.280 nan 4.420 nan 0.000 0.279 56 P C -0.265 177.055 177.300 0.034 0.000 1.282 56 P CA -0.514 62.603 63.100 0.027 0.000 0.788 56 P CB 0.538 32.269 31.700 0.053 0.000 1.139 57 S N 1.567 117.293 115.700 0.042 0.000 2.537 57 S HA 0.164 4.634 4.470 0.000 0.000 0.286 57 S C -1.822 172.820 174.600 0.071 0.000 1.299 57 S CA -0.467 57.761 58.200 0.045 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 0.042 nan 4.420 nan 0.000 0.271 58 P C -0.951 176.439 177.300 0.150 0.000 1.216 58 P CA -0.354 62.805 63.100 0.100 0.000 0.776 58 P CB 0.300 32.044 31.700 0.074 0.000 0.881 59 Y N 3.641 123.972 120.300 0.052 0.000 2.613 59 Y HA 0.217 4.767 4.550 0.000 0.000 0.354 59 Y C -0.423 175.528 175.900 0.086 0.000 1.063 59 Y CA -0.717 57.422 58.100 0.065 0.000 1.384 59 Y CB -0.130 38.366 38.460 0.060 0.000 1.199 59 Y HN 0.023 nan 8.280 nan 0.000 0.517 60 V N 7.851 127.676 119.914 -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 -0.699 61.520 62.300 -0.136 0.000 0.897 60 V CB 0.292 32.138 31.823 0.038 0.000 1.052 60 V HN 0.570 nan 8.190 nan 0.000 0.480 61 K N 4.531 124.621 120.400 -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 -0.454 0.000 0.913 61 K CB 0.178 32.411 32.500 -0.445 0.000 1.179 61 K HN 0.721 nan 8.250 nan 0.000 0.462 62 c N 3.172 121.710 118.600 -0.105 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 -0.065 0.000 1.924 62 c CB -0.909 41.522 42.510 -0.132 0.000 2.578 62 c HN 1.077 nan 8.230 nan 0.000 0.580 63 c N 2.780 121.390 118.600 0.017 0.000 4.397 63 c HA -0.024 4.546 4.570 0.000 0.000 0.291 63 c C 0.948 175.057 174.090 0.031 0.000 1.408 63 c CA 0.845 57.201 56.329 0.045 0.000 1.971 63 c CB -2.715 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 -1.427 107.381 108.800 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 -1.103 173.804 174.900 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 0.918 115.489 114.554 0.027 0.000 2.756 65 T HA 0.655 5.005 4.350 0.000 0.000 0.290 65 T C 0.511 175.247 174.700 0.060 0.000 0.985 65 T CA 0.120 62.238 62.100 0.030 0.000 0.955 65 T CB 1.263 70.146 68.868 0.026 0.000 0.930 65 T HN 0.979 nan 8.240 nan 0.000 0.451 66 A N 3.573 126.433 122.820 0.066 0.000 2.351 66 A HA 0.568 4.888 4.320 0.000 0.000 0.257 66 A C 0.096 177.743 177.584 0.105 0.000 1.087 66 A CA -0.566 51.567 52.037 0.161 0.000 0.798 66 A CB 0.376 19.491 19.000 0.193 0.000 1.033 66 A HN 0.828 nan 8.150 nan 0.000 0.488 67 E N 0.272 120.541 120.200 0.114 0.000 2.199 67 E HA 0.349 4.699 4.350 0.000 0.000 0.265 67 E C -1.387 175.247 176.600 0.056 0.000 0.882 67 E CA -0.553 55.883 56.400 0.060 0.000 0.759 67 E CB 1.704 31.431 29.700 0.045 0.000 1.148 67 E HN 0.644 nan 8.360 nan 0.000 0.412 68 c N 3.545 122.167 118.600 0.037 0.000 2.527 68 c HA 0.260 4.830 4.570 0.000 0.000 0.396 68 c C 0.088 174.213 174.090 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 2.468 122.917 120.400 0.080 0.000 2.316 69 K HA 0.406 4.726 4.320 0.000 0.000 0.251 69 K C -1.136 175.486 176.600 0.038 0.000 0.934 69 K CA -0.566 55.742 56.287 0.035 0.000 0.802 69 K CB 1.260 33.754 32.500 -0.010 0.000 1.171 69 K HN 0.463 nan 8.250 nan 0.000 0.426 70 D N 2.985 123.383 120.400 -0.003 0.000 2.363 70 D HA 0.062 4.702 4.640 0.000 0.000 0.263 70 D C -0.751 175.424 176.300 -0.209 0.000 1.258 70 D CA 0.429 54.407 54.000 -0.037 0.000 0.907 70 D CB 0.812 41.605 40.800 -0.012 0.000 1.107 70 D HN 0.309 nan 8.370 nan 0.000 0.495 71 K N 2.129 122.216 120.400 -0.523 0.000 2.235 71 K HA 0.165 4.485 4.320 0.000 0.000 0.266 71 K C 0.043 176.357 176.600 -0.476 0.000 0.980 71 K CA -0.799 55.082 56.287 -0.676 0.000 0.849 71 K CB 1.189 32.972 32.500 -1.195 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 -0.277 0.000 2.971 72 N HA 0.109 4.849 4.740 0.000 0.000 0.294 72 N C -1.387 174.025 175.510 -0.165 0.000 1.210 72 N CA 0.175 53.129 53.050 -0.161 0.000 1.157 72 N CB -0.239 38.186 38.487 -0.103 0.000 1.450 72 N HN 0.405 nan 8.380 nan 0.000 0.527 73 L N 1.951 123.079 121.223 -0.159 0.000 2.388 73 L HA 0.603 4.943 4.340 0.000 0.000 0.264 73 L C -2.190 174.682 176.870 0.003 0.000 0.998 73 L CA -2.355 52.407 54.840 -0.131 0.000 0.817 73 L CB 2.319 44.209 42.059 -0.282 0.000 1.338 73 L HN 0.219 nan 8.230 nan 0.000 0.414 74 P HA 0.098 nan 4.420 nan 0.000 0.271 74 P C -0.647 176.647 177.300 -0.009 0.000 1.220 74 P CA 0.123 63.204 63.100 -0.031 0.000 0.768 74 P CB 0.370 32.023 31.700 -0.077 0.000 0.848 75 D N 0.370 120.731 120.400 -0.065 0.000 2.751 75 D HA -0.250 4.390 4.640 0.000 0.000 0.233 75 D C -0.419 175.882 176.300 0.001 0.000 1.149 75 D CA 0.724 54.681 54.000 -0.071 0.000 0.682 75 D CB -1.580 39.127 40.800 -0.154 0.000 1.068 75 D HN 0.437 nan 8.370 nan 0.000 0.429 76 Y N 0.859 121.136 120.300 -0.037 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 -0.025 0.000 1.165 76 Y CA 0.300 58.392 58.100 -0.013 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 -0.685 0.000 2.532 77 S HA 0.562 5.032 4.470 0.000 0.000 0.299 77 S C -1.409 172.782 174.600 -0.682 0.000 1.105 77 S CA -0.741 57.156 58.200 -0.506 0.000 1.018 77 S CB 1.316 64.359 63.200 -0.262 0.000 1.021 77 S HN 0.767 nan 8.310 nan 0.000 0.483 78 c N 3.605 121.939 118.600 -0.443 0.000 2.608 78 c HA 0.774 5.344 4.570 0.000 0.000 0.325 78 c C -1.146 172.824 174.090 -0.200 0.000 1.147 78 c CA -0.483 55.674 56.329 -0.287 0.000 1.359 78 c CB 0.722 43.138 42.510 -0.157 0.000 1.912 78 c HN 1.015 nan 8.230 nan 0.000 0.466 79 K N 4.193 124.449 120.400 -0.240 0.000 2.535 79 K HA 0.658 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 -0.450 0.000 0.798 79 K CB 2.051 34.207 32.500 -0.574 0.000 1.267 79 K HN 0.506 nan 8.250 nan 0.000 0.434 80 V N 5.068 124.663 119.914 -0.531 0.000 2.350 80 V HA 0.423 4.543 4.120 0.000 0.000 0.276 80 V C -0.861 174.959 176.094 -0.456 0.000 1.028 80 V CA -0.566 61.517 62.300 -0.361 0.000 0.860 80 V CB 0.423 32.166 31.823 -0.133 0.000 0.990 80 V HN 0.530 nan 8.190 nan 0.000 0.453 81 F N 3.138 123.094 119.950 0.010 0.000 2.404 81 F HA 0.516 5.043 4.527 0.000 0.000 0.354 81 F C 1.031 176.838 175.800 0.012 0.000 1.122 81 F CA -0.635 57.371 58.000 0.010 0.000 1.080 81 F CB 1.441 40.446 39.000 0.009 0.000 1.131 81 F HN 0.528 nan 8.300 nan 0.000 0.471 82 T N -1.158 113.494 114.554 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 -0.216 61.944 62.100 0.100 0.000 1.041 82 T CB 1.448 70.353 68.868 0.060 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 0.779 4.899 4.120 0.000 0.000 0.295 84 V C 0.045 176.235 176.094 0.160 0.000 1.057 84 V CA -1.131 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 0.745 nan 8.190 nan 0.000 0.477 85 Y N 5.691 125.986 120.300 -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 -2.288 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 0.693 nan 8.280 nan 0.000 0.644 86 P HA 0.284 nan 4.420 nan 0.000 0.277 86 P C -1.034 176.081 177.300 -0.308 0.000 1.240 86 P CA 0.176 63.206 63.100 -0.115 0.000 0.798 86 P CB 1.362 33.042 31.700 -0.033 0.000 0.979 87 F N 0.646 120.562 119.950 -0.056 0.000 2.522 87 F HA 0.526 5.053 4.527 0.000 0.000 0.324 87 F C 0.951 176.746 175.800 -0.009 0.000 1.077 87 F CA -0.711 57.262 58.000 -0.045 0.000 0.944 87 F CB 1.857 40.842 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 0.446 176.865 176.300 0.198 0.000 1.185 88 M CA -0.727 54.682 55.300 0.182 0.000 0.809 88 M CB 1.580 34.287 32.600 0.177 0.000 1.722 88 M HN 0.863 nan 8.290 nan 0.000 0.496 89 W N 0.803 122.146 121.300 0.072 0.000 2.318 89 W HA -0.079 4.581 4.660 0.000 0.000 0.313 89 W C 1.237 177.798 176.519 0.070 0.000 1.221 89 W CA 2.015 59.393 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 0.584 nan 8.180 nan 0.000 0.496 90 G N -0.044 108.255 108.800 -0.835 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 44.683 45.100 -1.061 0.000 0.852 90 G HN 0.881 nan 8.290 nan 0.000 0.531 91 G N -1.044 107.678 108.800 -0.130 0.000 2.352 91 G HA2 0.431 4.391 3.960 0.000 0.000 0.324 91 G HA3 0.431 4.391 3.960 0.000 0.000 0.324 91 G C 0.002 174.969 174.900 0.113 0.000 1.249 91 G CA -0.311 44.845 45.100 0.093 0.000 1.053 91 G HN 1.226 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 0.505 4.825 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 1.127 52.794 52.037 -0.617 0.000 0.761 92 A CB 0.225 18.689 19.000 -0.893 0.000 1.004 92 A HN 1.849 nan 8.150 nan 0.000 0.499 93 Y N 1.932 121.984 120.300 -0.413 0.000 2.314 93 Y HA 0.000 4.550 4.550 0.000 0.000 0.293 93 Y C 0.847 176.627 175.900 -0.200 0.000 1.129 93 Y CA 0.474 58.440 58.100 -0.224 0.000 1.201 93 Y CB -0.008 38.353 38.460 -0.166 0.000 0.999 93 Y HN 0.574 nan 8.280 nan 0.000 0.541 94 c N 0.692 119.074 118.600 -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 0.032 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 1.580 121.427 119.950 -0.170 0.000 2.206 95 F HA 0.076 4.603 4.527 0.000 0.000 0.298 95 F C 1.315 177.110 175.800 -0.008 0.000 1.090 95 F CA 0.591 58.540 58.000 -0.086 0.000 1.323 95 F CB -0.169 38.782 39.000 -0.083 0.000 1.028 95 F HN 0.484 nan 8.300 nan 0.000 0.492 96 c N 2.748 121.250 118.600 -0.163 0.000 2.536 96 c HA 0.097 4.667 4.570 0.000 0.000 0.396 96 c C 1.626 175.717 174.090 0.002 0.000 1.279 96 c CA -0.783 55.428 56.329 -0.197 0.000 2.148 96 c CB 0.574 43.058 42.510 -0.044 0.000 2.584 96 c HN 0.481 nan 8.230 nan 0.000 0.579 97 D N 0.879 121.232 120.400 -0.079 0.000 2.120 97 D HA 0.057 4.697 4.640 0.000 0.000 0.202 97 D C 0.927 177.181 176.300 -0.077 0.000 0.972 97 D CA 1.272 55.191 54.000 -0.136 0.000 0.837 97 D CB 0.047 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 0.006 0.000 1.151 98 A CA -0.351 51.674 52.037 -0.020 0.000 0.842 98 A CB 1.141 20.119 19.000 -0.038 0.000 1.350 98 A HN 0.115 nan 8.150 nan 0.000 0.459 99 E N -0.758 119.451 120.200 0.016 0.000 2.868 99 E HA -0.147 4.203 4.350 0.000 0.000 0.278 99 E C -0.682 175.934 176.600 0.025 0.000 1.009 99 E CA 0.592 57.004 56.400 0.020 0.000 0.856 99 E CB -1.373 28.336 29.700 0.015 0.000 1.428 99 E HN 0.597 nan 8.360 nan 0.000 0.423 100 N N 1.082 119.804 118.700 0.037 0.000 2.399 100 N HA 0.306 5.047 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 53.072 53.050 0.028 0.000 0.886 100 N CB 1.741 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 -1.716 112.840 114.554 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 71.187 68.868 0.006 0.000 1.034 101 T HN 0.367 nan 8.240 nan 0.000 0.467 102 Q N 2.008 121.858 119.800 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 0.138 0.000 1.007 102 Q CA -0.897 54.970 55.803 0.107 0.000 0.810 102 Q CB 1.621 30.459 28.738 0.167 0.000 1.264 102 Q HN 0.803 nan 8.270 nan 0.000 0.452 103 L N 3.354 124.641 121.223 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 0.009 54.914 54.840 0.110 0.000 0.816 103 L CB 1.255 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 4.431 120.198 115.700 0.111 0.000 2.475 104 S HA 0.380 4.850 4.470 0.000 0.000 0.281 104 S C -0.530 174.079 174.600 0.016 0.000 1.198 104 S CA -0.438 57.837 58.200 0.125 0.000 1.063 104 S CB 1.040 64.415 63.200 0.291 0.000 0.972 104 S HN 0.673 nan 8.310 nan 0.000 0.486 105 E N 1.396 121.597 120.200 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 -0.087 0.000 0.877 105 E CA -0.673 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 -0.182 0.000 2.589 106 A HA 0.579 4.899 4.320 0.000 0.000 0.296 106 A C -1.666 175.864 177.584 -0.091 0.000 1.062 106 A CA -0.737 51.199 52.037 -0.168 0.000 0.686 106 A CB 1.378 20.221 19.000 -0.262 0.000 1.282 106 A HN 0.762 nan 8.150 nan 0.000 0.404 107 H N -0.714 118.300 119.070 -0.092 0.000 3.008 107 H HA 0.787 5.343 4.556 0.000 0.000 0.354 107 H C -2.051 173.229 175.328 -0.080 0.000 1.252 107 H CA -0.899 55.129 56.048 -0.032 0.000 1.117 107 H CB 1.190 31.021 29.762 0.115 0.000 1.857 107 H HN 0.558 nan 8.280 nan 0.000 0.547 108 V N 1.680 121.590 119.914 -0.007 0.000 2.581 108 V HA 0.350 4.470 4.120 0.000 0.000 0.303 108 V C 0.025 176.135 176.094 0.027 0.000 1.041 108 V CA -0.461 61.779 62.300 -0.100 0.000 0.907 108 V CB 1.456 33.155 31.823 -0.206 0.000 0.994 108 V HN 0.933 nan 8.190 nan 0.000 0.442 109 E N 2.892 123.098 120.200 0.009 0.000 2.458 109 E HA 0.539 4.889 4.350 0.000 0.000 0.278 109 E C -1.292 175.337 176.600 0.048 0.000 1.004 109 E CA -1.228 55.201 56.400 0.049 0.000 0.823 109 E CB 1.791 31.537 29.700 0.078 0.000 1.396 109 E HN 0.371 nan 8.360 nan 0.000 0.463 110 K N 0.907 121.328 120.400 0.034 0.000 2.401 110 K HA 0.117 4.437 4.320 0.000 0.000 0.278 110 K C 0.090 176.702 176.600 0.020 0.000 1.018 110 K CA 0.010 56.309 56.287 0.019 0.000 0.981 110 K CB 1.193 33.687 32.500 -0.009 0.000 0.933 110 K HN 0.448 nan 8.250 nan 0.000 0.477 111 S N 1.640 117.350 115.700 0.017 0.000 2.600 111 S HA -0.004 4.466 4.470 0.000 0.000 0.265 111 S C 0.833 175.437 174.600 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 63.903 63.200 0.008 0.000 0.921 111 S HN 0.517 nan 8.310 nan 0.000 0.554 112 E N 1.166 121.374 120.200 0.013 0.000 2.265 112 E HA -0.095 4.255 4.350 0.000 0.000 0.196 112 E C 2.081 178.694 176.600 0.022 0.000 0.996 112 E CA 1.433 57.842 56.400 0.014 0.000 0.832 112 E CB -0.208 29.503 29.700 0.018 0.000 0.756 112 E HN 0.692 nan 8.360 nan 0.000 0.491 113 S N -0.503 115.217 115.700 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 0.582 58.821 58.200 0.064 0.000 0.949 113 S CB -0.612 62.640 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 4.549 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 0.978 57.282 56.329 -0.042 0.000 1.785 114 c CB -1.124 41.334 42.510 -0.086 0.000 1.963 114 c HN 0.653 nan 8.230 nan 0.000 0.507 115 K N -0.210 120.158 120.400 -0.053 0.000 2.167 115 K HA -0.056 4.264 4.320 0.000 0.000 0.203 115 K C 1.916 178.574 176.600 0.098 0.000 1.052 115 K CA 1.489 57.726 56.287 -0.083 0.000 0.956 115 K CB -0.118 32.356 32.500 -0.043 0.000 0.735 115 K HN 0.496 nan 8.250 nan 0.000 0.451 116 T N 0.337 115.000 114.554 0.180 0.000 2.988 116 T HA 0.062 4.412 4.350 0.000 0.000 0.240 116 T C 0.304 175.206 174.700 0.337 0.000 1.014 116 T CA 0.523 62.765 62.100 0.236 0.000 1.155 116 T CB 0.269 69.226 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 -0.425 56.225 56.400 0.418 0.000 0.756 117 E CB 0.660 30.622 29.700 0.437 0.000 1.120 117 E HN 0.531 nan 8.360 nan 0.000 0.414 118 F N -0.132 119.922 119.950 0.173 0.000 2.693 118 F HA 0.801 5.328 4.527 0.000 0.000 0.309 118 F C -1.565 174.419 175.800 0.307 0.000 1.129 118 F CA -1.322 56.613 58.000 -0.108 0.000 0.948 118 F CB 1.119 40.046 39.000 -0.122 0.000 1.315 118 F HN 0.194 nan 8.300 nan 0.000 0.447 119 A N 1.548 124.512 122.820 0.240 0.000 2.355 119 A HA 0.785 5.105 4.320 0.000 0.000 0.317 119 A C -1.141 176.521 177.584 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 20.524 19.000 0.411 0.000 1.230 119 A HN 0.774 nan 8.150 nan 0.000 0.448 120 S N 0.947 116.675 115.700 0.047 0.000 2.451 120 S HA 0.637 5.107 4.470 0.000 0.000 0.301 120 S C 0.039 174.381 174.600 -0.430 0.000 1.116 120 S CA -0.272 57.808 58.200 -0.200 0.000 1.093 120 S CB 1.552 64.610 63.200 -0.236 0.000 1.017 120 S HN 1.253 nan 8.310 nan 0.000 0.482 121 A N 3.441 125.792 122.820 -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 -0.358 51.015 52.037 -1.106 0.000 0.928 121 A CB -0.139 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 0.874 121.048 120.300 -0.210 0.000 2.468 122 Y HA 0.505 5.055 4.550 0.000 0.000 0.342 122 Y C 0.780 176.779 175.900 0.165 0.000 1.021 122 Y CA -0.661 57.431 58.100 -0.015 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 1.935 122.631 120.500 0.326 0.000 2.204 123 R HA 0.637 4.977 4.340 0.000 0.000 0.341 123 R C -0.843 175.551 176.300 0.156 0.000 1.035 123 R CA -0.577 55.687 56.100 0.274 0.000 0.887 123 R CB 0.747 31.218 30.300 0.284 0.000 1.114 123 R HN 0.720 nan 8.270 nan 0.000 0.473 124 A N 4.946 127.815 122.820 0.082 0.000 2.274 124 A HA 0.407 4.727 4.320 0.000 0.000 0.309 124 A C -0.509 177.061 177.584 -0.022 0.000 1.226 124 A CA -0.531 51.441 52.037 -0.107 0.000 0.853 124 A CB 0.440 19.366 19.000 -0.124 0.000 1.146 124 A HN 0.869 nan 8.150 nan 0.000 0.518 125 H N -0.587 118.468 119.070 -0.024 0.000 3.016 125 H HA 0.478 5.034 4.556 0.000 0.000 0.362 125 H C -0.540 174.775 175.328 -0.022 0.000 1.233 125 H CA -0.327 55.713 56.048 -0.013 0.000 1.124 125 H CB 0.097 29.857 29.762 -0.004 0.000 1.850 125 H HN 0.538 nan 8.280 nan 0.000 0.549 126 T N 0.631 115.258 114.554 0.121 0.000 2.181 126 T HA -0.094 4.256 4.350 0.000 0.000 0.548 126 T C 0.589 175.293 174.700 0.006 0.000 0.864 126 T CA 0.917 63.053 62.100 0.060 0.000 3.091 126 T CB -1.585 67.326 68.868 0.073 0.000 1.584 126 T HN 0.858 nan 8.240 nan 0.000 0.354 127 A N 3.231 126.053 122.820 0.003 0.000 2.425 127 A HA 0.535 4.855 4.320 0.000 0.000 0.249 127 A C 0.811 178.398 177.584 0.005 0.000 1.084 127 A CA -0.302 51.734 52.037 -0.002 0.000 0.781 127 A CB 0.609 19.634 19.000 0.042 0.000 1.019 127 A HN 0.675 nan 8.150 nan 0.000 0.490 128 S N 0.945 116.645 115.700 -0.001 0.000 2.430 128 S HA 0.516 4.986 4.470 0.000 0.000 0.289 128 S C 0.333 174.996 174.600 0.106 0.000 1.143 128 S CA -0.107 58.084 58.200 -0.015 0.000 1.067 128 S CB 0.392 63.538 63.200 -0.090 0.000 0.964 128 S HN 1.149 nan 8.310 nan 0.000 0.485 129 A N 3.723 126.621 122.820 0.130 0.000 2.320 129 A HA 0.646 4.966 4.320 0.000 0.000 0.287 129 A C 0.250 178.168 177.584 0.557 0.000 1.181 129 A CA -0.390 51.784 52.037 0.228 0.000 0.831 129 A CB 0.603 19.688 19.000 0.140 0.000 1.102 129 A HN 0.626 nan 8.150 nan 0.000 0.513 130 S N 0.748 116.681 115.700 0.389 0.000 2.548 130 S HA 0.815 5.285 4.470 0.000 0.000 0.286 130 S C -0.543 173.984 174.600 -0.122 0.000 1.098 130 S CA 0.150 58.279 58.200 -0.119 0.000 0.930 130 S CB 1.478 64.064 63.200 -1.023 0.000 1.070 130 S HN 1.890 nan 8.310 nan 0.000 0.480 131 A N 3.301 126.037 122.820 -0.140 0.000 2.498 131 A HA 0.878 5.198 4.320 0.000 0.000 0.298 131 A C -0.786 176.735 177.584 -0.105 0.000 1.075 131 A CA -0.696 51.299 52.037 -0.070 0.000 0.714 131 A CB 1.790 20.793 19.000 0.004 0.000 1.299 131 A HN 0.812 nan 8.150 nan 0.000 0.407 132 K N 0.189 120.531 120.400 -0.096 0.000 2.318 132 K HA 0.891 5.211 4.320 0.000 0.000 0.265 132 K C -1.702 174.838 176.600 -0.099 0.000 1.055 132 K CA -0.489 55.727 56.287 -0.118 0.000 0.896 132 K CB 2.076 34.503 32.500 -0.122 0.000 1.479 132 K HN 1.284 nan 8.250 nan 0.000 0.449 133 L N -0.992 120.154 121.223 -0.129 0.000 3.176 133 L HA 0.490 4.830 4.340 0.000 0.000 0.294 133 L C -2.121 174.689 176.870 -0.101 0.000 0.981 133 L CA -0.884 53.902 54.840 -0.089 0.000 1.015 133 L CB 1.676 43.704 42.059 -0.052 0.000 1.591 133 L HN 0.660 nan 8.230 nan 0.000 0.371 134 R N 1.375 121.846 120.500 -0.048 0.000 2.387 134 R HA 0.790 5.130 4.340 0.000 0.000 0.314 134 R C -2.006 174.290 176.300 -0.006 0.000 0.958 134 R CA -0.550 55.527 56.100 -0.039 0.000 0.846 134 R CB 1.779 32.070 30.300 -0.015 0.000 1.147 134 R HN 0.550 nan 8.270 nan 0.000 0.447 135 V N 6.313 126.223 119.914 -0.007 0.000 2.444 135 V HA 0.280 4.400 4.120 0.000 0.000 0.294 135 V C 0.126 176.285 176.094 0.108 0.000 1.022 135 V CA -0.844 61.500 62.300 0.074 0.000 0.850 135 V CB 1.731 33.624 31.823 0.116 0.000 0.992 135 V HN 0.737 nan 8.190 nan 0.000 0.426 136 L N 5.748 127.039 121.223 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 4.391 124.699 120.300 0.013 0.000 2.326 137 Y HA 0.226 4.776 4.550 0.000 0.000 0.331 137 Y C 0.190 176.080 175.900 -0.017 0.000 0.962 137 Y CA -0.788 57.314 58.100 0.005 0.000 1.167 137 Y CB 0.864 39.355 38.460 0.051 0.000 1.148 137 Y HN 0.631 nan 8.280 nan 0.000 0.463 138 Q N 4.478 124.029 119.800 -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 -0.348 0.000 0.828 138 Q CB -1.620 26.851 28.738 -0.444 0.000 1.157 138 Q HN 1.377 nan 8.270 nan 0.000 0.436 139 G N -0.704 108.038 108.800 -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 0.453 nan 8.290 nan 0.000 0.533 140 N N 0.118 118.816 118.700 -0.003 0.000 2.240 140 N HA 0.321 5.061 4.740 0.000 0.000 0.302 140 N C -1.175 174.365 175.510 0.050 0.000 1.106 140 N CA -0.781 52.282 53.050 0.022 0.000 0.778 140 N CB 1.070 39.575 38.487 0.031 0.000 1.431 140 N HN 0.041 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 -1.208 119.375 120.570 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 -0.601 60.683 61.300 -0.026 0.000 1.137 142 I CB 1.967 39.959 38.000 -0.013 0.000 1.310 142 I HN 0.046 nan 8.210 nan 0.000 0.445 143 T N 5.218 119.702 114.554 -0.118 0.000 2.771 143 T HA 0.537 4.887 4.350 0.000 0.000 0.281 143 T C -0.327 174.239 174.700 -0.223 0.000 0.982 143 T CA -0.438 61.574 62.100 -0.146 0.000 0.978 143 T CB 1.558 70.370 68.868 -0.092 0.000 0.930 143 T HN 0.429 nan 8.240 nan 0.000 0.447 144 V N 4.048 123.781 119.914 -0.302 0.000 2.409 144 V HA 0.453 4.573 4.120 0.000 0.000 0.291 144 V C 0.084 176.036 176.094 -0.237 0.000 1.020 144 V CA -0.737 61.338 62.300 -0.376 0.000 0.848 144 V CB 1.757 33.124 31.823 -0.760 0.000 0.990 144 V HN 0.961 nan 8.190 nan 0.000 0.430 145 T N 4.644 119.090 114.554 -0.180 0.000 2.788 145 T HA 0.795 5.145 4.350 0.000 0.000 0.296 145 T C -0.079 174.548 174.700 -0.122 0.000 1.009 145 T CA -0.258 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 -1.658 175.955 177.584 0.047 0.000 1.087 146 A CA -0.900 51.137 52.037 0.000 0.000 0.692 146 A CB 0.987 19.940 19.000 -0.078 0.000 1.291 146 A HN 0.691 nan 8.150 nan 0.000 0.407 147 Y N 0.735 121.250 120.300 0.358 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 0.119 0.000 1.102 147 Y CA 0.884 59.080 58.100 0.160 0.000 1.358 147 Y CB 1.121 39.625 38.460 0.073 0.000 1.213 147 Y HN 0.747 nan 8.280 nan 0.000 0.525 148 A N 3.315 126.261 122.820 0.209 0.000 2.916 148 A HA 0.013 4.333 4.320 0.000 0.000 0.254 148 A C 0.954 178.607 177.584 0.114 0.000 1.544 148 A CA -0.059 52.054 52.037 0.128 0.000 1.224 148 A CB -1.200 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 -0.571 118.210 118.700 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 -0.195 38.332 38.487 0.067 0.000 0.983 149 N HN 0.736 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 0.171 175.105 174.900 0.055 0.000 1.008 150 G CA 0.719 45.851 45.100 0.054 0.000 0.724 150 G HN 0.576 nan 8.290 nan 0.000 0.514 151 D N -1.761 118.691 120.400 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 -0.118 53.933 54.000 0.085 0.000 0.924 151 D CB 0.048 40.884 40.800 0.060 0.000 1.498 151 D HN 0.456 nan 8.370 nan 0.000 0.497 152 H N 0.917 120.030 119.070 0.071 0.000 3.215 152 H HA 0.407 4.963 4.556 0.000 0.000 0.253 152 H C -0.841 174.540 175.328 0.087 0.000 1.102 152 H CA -0.327 55.781 56.048 0.099 0.000 1.482 152 H CB 0.342 30.218 29.762 0.191 0.000 1.542 152 H HN 0.147 nan 8.280 nan 0.000 0.498 153 A N 5.882 128.696 122.820 -0.010 0.000 2.276 153 A HA 0.388 4.708 4.320 0.000 0.000 0.300 153 A C -0.465 177.014 177.584 -0.175 0.000 1.235 153 A CA -0.601 51.394 52.037 -0.070 0.000 0.867 153 A CB 0.694 19.693 19.000 -0.001 0.000 1.137 153 A HN 0.508 nan 8.150 nan 0.000 0.527 154 V N 3.296 123.117 119.914 -0.155 0.000 2.409 154 V HA 0.402 4.522 4.120 0.000 0.000 0.291 154 V C 0.051 176.168 176.094 0.038 0.000 1.020 154 V CA -0.334 61.889 62.300 -0.128 0.000 0.848 154 V CB 1.796 33.483 31.823 -0.227 0.000 0.990 154 V HN 0.900 nan 8.190 nan 0.000 0.430 155 T N 4.815 119.384 114.554 0.026 0.000 2.743 155 T HA 0.585 4.935 4.350 0.000 0.000 0.292 155 T C -0.362 174.365 174.700 0.045 0.000 0.972 155 T CA -0.348 61.788 62.100 0.060 0.000 0.967 155 T CB 1.299 70.182 68.868 0.025 0.000 0.926 155 T HN 0.336 nan 8.240 nan 0.000 0.459 156 V N 4.692 124.653 119.914 0.080 0.000 2.443 156 V HA 0.430 4.550 4.120 0.000 0.000 0.293 156 V C 0.243 176.347 176.094 0.018 0.000 1.021 156 V CA -1.128 61.184 62.300 0.021 0.000 0.848 156 V CB 1.405 33.192 31.823 -0.059 0.000 0.998 156 V HN 0.944 nan 8.190 nan 0.000 0.424 157 K N 3.310 123.727 120.400 0.028 0.000 3.096 157 K HA -0.247 4.073 4.320 0.000 0.000 0.266 157 K C 0.487 177.122 176.600 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 -2.866 117.553 120.400 0.032 0.000 2.978 158 D HA -0.218 4.422 4.640 0.000 0.000 0.205 158 D C -0.239 176.050 176.300 -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 0.729 123.501 122.820 -0.081 0.000 2.269 159 A HA 0.475 4.795 4.320 0.000 0.000 0.302 159 A C 0.234 177.708 177.584 -0.183 0.000 1.266 159 A CA -0.299 51.602 52.037 -0.226 0.000 0.894 159 A CB 0.701 19.398 19.000 -0.506 0.000 1.147 159 A HN 0.186 nan 8.150 nan 0.000 0.537 160 K N 2.995 123.268 120.400 -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 -0.009 56.205 56.287 -0.122 0.000 0.918 160 K CB 0.243 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 5.268 125.160 119.950 -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 -0.084 0.000 1.113 161 F CA -0.810 57.138 58.000 -0.087 0.000 1.022 161 F CB 1.230 40.170 39.000 -0.100 0.000 1.128 161 F HN 0.266 nan 8.300 nan 0.000 0.466 162 I N 4.344 124.968 120.570 0.089 0.000 2.439 162 I HA 0.330 4.500 4.170 0.000 0.000 0.283 162 I C -1.045 175.115 176.117 0.071 0.000 1.023 162 I CA -0.667 60.664 61.300 0.053 0.000 1.100 162 I CB 1.570 39.579 38.000 0.015 0.000 1.238 162 I HN 0.211 nan 8.210 nan 0.000 0.445 163 V N 6.056 126.017 119.914 0.079 0.000 2.427 163 V HA 0.848 4.968 4.120 0.000 0.000 0.286 163 V C 0.749 176.883 176.094 0.066 0.000 1.034 163 V CA 0.209 62.554 62.300 0.074 0.000 0.893 163 V CB 0.933 32.797 31.823 0.067 0.000 0.982 163 V HN 1.054 nan 8.190 nan 0.000 0.452 164 G N 6.770 115.598 108.800 0.045 0.000 2.615 164 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 164 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 164 G C -2.854 172.060 174.900 0.024 0.000 1.339 164 G CA -0.444 44.677 45.100 0.035 0.000 0.884 164 G HN 0.701 nan 8.290 nan 0.000 0.559 165 P HA 0.341 nan 4.420 nan 0.000 0.271 165 P C 0.325 177.632 177.300 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 2.002 121.611 119.600 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 -0.016 0.000 1.245 166 M CA 0.582 55.880 55.300 -0.003 0.000 1.061 166 M CB -0.201 32.402 32.600 0.004 0.000 1.723 166 M HN 0.493 nan 8.290 nan 0.000 0.449 167 S N 1.259 116.937 115.700 -0.037 0.000 2.423 167 S HA -0.040 4.430 4.470 0.000 0.000 0.231 167 S C 0.947 175.521 174.600 -0.044 0.000 1.014 167 S CA 0.508 58.683 58.200 -0.040 0.000 0.965 167 S CB 0.077 63.245 63.200 -0.053 0.000 0.785 167 S HN 0.688 nan 8.310 nan 0.000 0.495 168 S N 0.041 115.698 115.700 -0.073 0.000 2.454 168 S HA 0.728 5.198 4.470 0.000 0.000 0.306 168 S C 0.217 174.821 174.600 0.006 0.000 1.100 168 S CA -0.320 57.842 58.200 -0.063 0.000 1.087 168 S CB 1.454 64.517 63.200 -0.228 0.000 1.019 168 S HN 0.509 nan 8.310 nan 0.000 0.480 169 A N 4.375 127.232 122.820 0.063 0.000 2.379 169 A HA 0.247 4.567 4.320 0.000 0.000 0.236 169 A C 0.115 177.770 177.584 0.118 0.000 1.272 169 A CA -0.647 51.434 52.037 0.074 0.000 0.886 169 A CB -0.361 18.673 19.000 0.056 0.000 0.962 169 A HN 0.853 nan 8.150 nan 0.000 0.504 170 W N 0.725 122.013 121.300 -0.020 0.000 2.223 170 W HA 0.397 5.057 4.660 0.000 0.000 0.334 170 W C 0.235 176.775 176.519 0.034 0.000 1.334 170 W CA 1.423 58.789 57.345 0.034 0.000 1.246 170 W CB 0.531 30.052 29.460 0.101 0.000 1.184 170 W HN 0.090 nan 8.180 nan 0.000 0.563 171 T N 7.263 121.287 114.554 -0.883 0.000 2.912 171 T HA 0.338 4.688 4.350 0.000 0.000 0.299 171 T C -1.732 172.041 174.700 -1.545 0.000 1.052 171 T CA -1.906 59.650 62.100 -0.907 0.000 0.996 171 T CB 1.808 70.491 68.868 -0.308 0.000 1.070 171 T HN 0.396 nan 8.240 nan 0.000 0.465 172 P HA 0.166 nan 4.420 nan 0.000 0.241 172 P C -0.198 176.618 177.300 -0.807 0.000 1.191 172 P CA 0.129 62.408 63.100 -1.368 0.000 0.771 172 P CB -0.119 31.063 31.700 -0.864 0.000 0.929 173 F N 0.826 120.572 119.950 -0.339 0.000 2.394 173 F HA 0.299 4.826 4.527 0.000 0.000 0.340 173 F C 1.139 176.848 175.800 -0.152 0.000 1.105 173 F CA -0.660 57.235 58.000 -0.175 0.000 1.124 173 F CB 0.320 39.249 39.000 -0.118 0.000 1.145 173 F HN -0.264 nan 8.300 nan 0.000 0.505 174 D N 0.477 120.942 120.400 0.109 0.000 2.478 174 D HA 0.028 4.668 4.640 0.000 0.000 0.269 174 D C 1.179 177.527 176.300 0.080 0.000 1.232 174 D CA -0.166 53.869 54.000 0.059 0.000 1.059 174 D CB 0.426 41.259 40.800 0.054 0.000 1.104 174 D HN 0.442 nan 8.370 nan 0.000 0.566 175 N N -0.237 118.497 118.700 0.057 0.000 2.223 175 N HA -0.131 4.609 4.740 0.000 0.000 0.185 175 N C -0.461 175.097 175.510 0.080 0.000 1.016 175 N CA 1.315 54.405 53.050 0.066 0.000 0.863 175 N CB 0.210 38.721 38.487 0.041 0.000 0.983 175 N HN 0.160 nan 8.380 nan 0.000 0.429 176 K N 0.141 120.575 120.400 0.058 0.000 2.358 176 K HA 0.388 4.708 4.320 0.000 0.000 0.260 176 K C -0.846 175.882 176.600 0.214 0.000 0.956 176 K CA -0.662 55.677 56.287 0.087 0.000 0.834 176 K CB 1.974 34.326 32.500 -0.246 0.000 1.102 176 K HN 0.198 nan 8.250 nan 0.000 0.431 177 I N -1.212 119.562 120.570 0.339 0.000 2.892 177 I HA 0.649 4.819 4.170 0.000 0.000 0.306 177 I C -0.946 175.342 176.117 0.284 0.000 1.078 177 I CA -1.204 60.272 61.300 0.293 0.000 1.032 177 I CB 2.049 40.174 38.000 0.207 0.000 1.229 177 I HN 0.131 nan 8.210 nan 0.000 0.435 178 V N 4.746 124.807 119.914 0.245 0.000 2.487 178 V HA 0.507 4.627 4.120 0.000 0.000 0.298 178 V C -0.360 175.941 176.094 0.344 0.000 1.028 178 V CA -0.600 61.791 62.300 0.151 0.000 0.860 178 V CB 1.916 33.657 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 -1.138 175.189 176.094 0.389 0.000 1.020 179 V CA -0.748 61.770 62.300 0.363 0.000 0.848 179 V CB 1.563 33.575 31.823 0.316 0.000 0.990 179 V HN 0.793 nan 8.190 nan 0.000 0.430 180 Y N 5.560 126.074 120.300 0.356 0.000 2.363 180 Y HA 0.526 5.076 4.550 0.000 0.000 0.325 180 Y C 0.582 176.592 175.900 0.185 0.000 0.984 180 Y CA -0.933 57.355 58.100 0.313 0.000 1.248 180 Y CB 0.617 39.437 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 -0.412 0.000 1.902 181 K HA -0.294 4.026 4.320 0.000 0.000 0.144 181 K C 1.024 177.550 176.600 -0.124 0.000 0.912 181 K CA 1.886 57.958 56.287 -0.357 0.000 0.315 181 K CB -1.572 30.607 32.500 -0.536 0.000 0.723 181 K HN 0.820 nan 8.250 nan 0.000 0.785 182 G N 1.580 110.334 108.800 -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 -0.451 174.467 174.900 0.032 0.000 1.159 182 G CA 0.049 45.142 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 2.256 183 D HA 0.453 5.093 4.640 0.000 0.000 0.246 183 D C -0.790 175.585 176.300 0.125 0.000 1.042 183 D CA -0.149 53.904 54.000 0.088 0.000 0.841 183 D CB 2.976 43.889 40.800 0.188 0.000 1.223 183 D HN -0.166 nan 8.370 nan 0.000 0.470 184 V N 2.532 122.424 119.914 -0.036 0.000 2.555 184 V HA 0.419 4.539 4.120 0.000 0.000 0.302 184 V C -1.025 175.005 176.094 -0.106 0.000 1.038 184 V CA -0.692 61.664 62.300 0.093 0.000 0.887 184 V CB 1.290 33.238 31.823 0.208 0.000 0.991 184 V HN 0.438 nan 8.190 nan 0.000 0.434 185 Y N 1.651 122.111 120.300 0.265 0.000 2.442 185 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 185 Y C 0.306 176.326 175.900 0.200 0.000 0.976 185 Y CA -0.991 57.250 58.100 0.235 0.000 1.040 185 Y CB 1.761 40.404 38.460 0.305 0.000 1.228 185 Y HN 0.489 nan 8.280 nan 0.000 0.451 186 N N 3.992 122.870 118.700 0.297 0.000 2.401 186 N HA 0.284 5.024 4.740 0.000 0.000 0.255 186 N C -1.036 174.589 175.510 0.192 0.000 1.110 186 N CA 0.168 53.347 53.050 0.215 0.000 0.949 186 N CB 0.672 39.246 38.487 0.144 0.000 1.110 186 N HN 0.669 nan 8.380 nan 0.000 0.490 187 M N 1.501 121.201 119.600 0.166 0.000 2.271 187 M HA 0.117 4.597 4.480 0.000 0.000 0.285 187 M C -1.281 175.053 176.300 0.056 0.000 1.059 187 M CA -0.726 54.635 55.300 0.101 0.000 0.940 187 M CB 1.762 34.374 32.600 0.020 0.000 1.636 187 M HN 0.160 nan 8.290 nan 0.000 0.460 188 D N 5.162 125.560 120.400 -0.004 0.000 2.688 188 D HA 0.134 4.774 4.640 0.000 0.000 0.228 188 D C -0.677 175.580 176.300 -0.073 0.000 1.116 188 D CA 0.052 53.992 54.000 -0.100 0.000 1.023 188 D CB -0.503 40.269 40.800 -0.046 0.000 1.100 188 D HN 0.373 nan 8.370 nan 0.000 0.487 189 Y N 0.529 120.851 120.300 0.035 0.000 2.683 189 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 189 Y C -2.085 173.935 175.900 0.199 0.000 1.245 189 Y CA -2.363 55.803 58.100 0.109 0.000 1.485 189 Y CB -0.921 37.625 38.460 0.144 0.000 1.328 189 Y HN 0.127 nan 8.280 nan 0.000 0.603 190 P HA 0.115 nan 4.420 nan 0.000 0.271 190 P C -2.556 174.965 177.300 0.369 0.000 1.216 190 P CA -1.169 62.096 63.100 0.275 0.000 0.776 190 P CB 0.655 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 -0.130 177.217 177.300 0.078 0.000 1.250 191 P CA -0.321 62.934 63.100 0.259 0.000 0.793 191 P CB 0.410 32.189 31.700 0.133 0.000 1.011 192 F N 0.611 120.533 119.950 -0.046 0.000 2.578 192 F HA 0.298 4.825 4.527 0.000 0.000 0.381 192 F C 1.574 177.112 175.800 -0.436 0.000 1.069 192 F CA 1.933 59.740 58.000 -0.321 0.000 1.231 192 F CB -0.402 38.508 39.000 -0.151 0.000 1.086 192 F HN 0.697 nan 8.300 nan 0.000 0.564 193 G N 3.551 111.617 108.800 -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 -0.969 0.000 0.989 193 G CA 0.157 44.389 45.100 -1.446 0.000 0.682 193 G HN 1.488 nan 8.290 nan 0.000 0.522 194 A N -0.438 121.980 122.820 -0.671 0.000 2.585 194 A HA 0.725 5.045 4.320 0.000 0.000 0.266 194 A C 1.319 178.861 177.584 -0.071 0.000 1.178 194 A CA 1.253 53.152 52.037 -0.229 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 0.629 109.400 108.800 -0.048 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 -0.019 174.971 174.900 0.149 0.000 1.298 195 G CA -0.287 44.882 45.100 0.116 0.000 0.878 195 G HN 0.283 nan 8.290 nan 0.000 0.542 196 R N 2.177 122.740 120.500 0.105 0.000 2.536 196 R HA 0.316 4.656 4.340 0.000 0.000 0.279 196 R C -2.523 173.805 176.300 0.046 0.000 1.001 196 R CA -1.934 54.210 56.100 0.073 0.000 1.027 196 R CB 1.329 31.676 30.300 0.079 0.000 1.096 196 R HN 0.301 nan 8.270 nan 0.000 0.502 197 P HA 0.060 nan 4.420 nan 0.000 0.271 197 P C 0.549 177.855 177.300 0.010 0.000 1.216 197 P CA 0.417 63.512 63.100 -0.009 0.000 0.776 197 P CB 0.527 32.207 31.700 -0.034 0.000 0.881 198 G N 0.612 109.434 108.800 0.037 0.000 2.166 198 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 198 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 198 G C 0.071 174.982 174.900 0.019 0.000 0.986 198 G CA 0.000 45.104 45.100 0.006 0.000 0.683 198 G HN 0.547 nan 8.290 nan 0.000 0.527 199 Q N -1.464 118.413 119.800 0.128 0.000 2.458 199 Q HA 0.547 4.887 4.340 0.000 0.000 0.282 199 Q C -0.227 175.953 176.000 0.299 0.000 1.106 199 Q CA -1.244 54.709 55.803 0.249 0.000 0.814 199 Q CB 1.218 30.078 28.738 0.203 0.000 1.425 199 Q HN 0.289 nan 8.270 nan 0.000 0.437 200 F N 1.001 121.083 119.950 0.221 0.000 2.569 200 F HA 0.228 4.755 4.527 0.000 0.000 0.395 200 F C 1.193 177.068 175.800 0.126 0.000 1.028 200 F CA 2.050 60.136 58.000 0.143 0.000 1.158 200 F CB -0.007 38.981 39.000 -0.020 0.000 1.023 200 F HN 0.792 nan 8.300 nan 0.000 0.547 201 G N 4.034 112.698 108.800 -0.226 0.000 2.148 201 G HA2 -0.313 3.647 3.960 0.000 0.000 0.203 201 G HA3 -0.313 3.647 3.960 0.000 0.000 0.203 201 G C 0.695 175.562 174.900 -0.055 0.000 0.993 201 G CA 0.249 45.254 45.100 -0.158 0.000 0.661 201 G HN 0.781 nan 8.290 nan 0.000 0.518 202 D N -0.165 120.234 120.400 -0.002 0.000 2.182 202 D HA 0.002 4.642 4.640 0.000 0.000 0.201 202 D C 1.171 177.398 176.300 -0.121 0.000 0.986 202 D CA 1.267 55.257 54.000 -0.018 0.000 0.847 202 D CB 0.445 41.274 40.800 0.048 0.000 0.942 202 D HN 0.734 nan 8.370 nan 0.000 0.467 203 I N -0.428 120.091 120.570 -0.085 0.000 2.498 203 I HA 0.268 4.438 4.170 0.000 0.000 0.290 203 I C -1.491 174.541 176.117 -0.142 0.000 1.032 203 I CA -0.649 60.581 61.300 -0.117 0.000 1.073 203 I CB 1.590 39.577 38.000 -0.022 0.000 1.251 203 I HN -0.224 nan 8.210 nan 0.000 0.426 204 Q N 5.082 124.776 119.800 -0.176 0.000 2.304 204 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 204 Q C -1.324 174.695 176.000 0.031 0.000 1.035 204 Q CA -0.627 55.008 55.803 -0.280 0.000 0.781 204 Q CB 2.347 30.529 28.738 -0.928 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 0.760 175.546 174.600 0.310 0.000 1.097 205 S CA -0.539 57.826 58.200 0.275 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 0.002 0.000 1.142 206 R CA 1.599 57.694 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 -3.369 111.177 114.554 -0.013 0.000 2.896 207 T HA 0.325 4.676 4.350 0.000 0.000 0.297 207 T C -2.379 172.277 174.700 -0.074 0.000 1.108 207 T CA -1.788 60.284 62.100 -0.045 0.000 1.004 207 T CB 3.037 71.876 68.868 -0.049 0.000 1.159 207 T HN -0.175 nan 8.240 nan 0.000 0.499 208 P HA 0.061 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 -0.431 119.711 120.200 -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 56.364 56.400 -0.067 0.000 0.875 209 E CB -0.456 29.212 29.700 -0.054 0.000 0.859 209 E HN 0.045 nan 8.360 nan 0.000 0.498 210 S N 1.098 116.774 115.700 -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 -0.009 0.000 1.256 210 S CA 0.005 58.192 58.200 -0.021 0.000 1.069 210 S CB 0.334 63.529 63.200 -0.007 0.000 0.807 210 S HN 0.023 nan 8.310 nan 0.000 0.500 211 K N 3.102 123.497 120.400 -0.008 0.000 2.044 211 K HA 0.009 4.329 4.320 0.000 0.000 0.204 211 K C 0.404 177.010 176.600 0.010 0.000 1.049 211 K CA 0.805 57.090 56.287 -0.003 0.000 0.945 211 K CB -0.371 32.122 32.500 -0.012 0.000 0.724 211 K HN 0.720 nan 8.250 nan 0.000 0.440 212 D N 0.771 121.181 120.400 0.016 0.000 2.210 212 D HA 0.201 4.841 4.640 0.000 0.000 0.249 212 D C -0.818 175.537 176.300 0.092 0.000 1.078 212 D CA -0.462 53.560 54.000 0.037 0.000 0.875 212 D CB 1.139 41.956 40.800 0.028 0.000 1.175 212 D HN -0.103 nan 8.370 nan 0.000 0.440 213 V N 1.483 121.457 119.914 0.101 0.000 3.001 213 V HA 0.575 4.695 4.120 0.000 0.000 0.314 213 V C -1.057 175.106 176.094 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 2.260 122.504 120.300 -0.093 0.000 2.308 214 Y HA 0.807 5.357 4.550 0.000 0.000 0.329 214 Y C 0.000 175.761 175.900 -0.232 0.000 1.111 214 Y CA -0.072 57.879 58.100 -0.248 0.000 1.179 214 Y CB 1.161 39.221 38.460 -0.666 0.000 1.201 214 Y HN 1.220 nan 8.280 nan 0.000 0.483 215 A N 5.120 127.360 122.820 -0.967 0.000 2.427 215 A HA 0.514 4.834 4.320 0.000 0.000 0.298 215 A C -1.697 175.365 177.584 -0.870 0.000 1.036 215 A CA -0.805 50.764 52.037 -0.780 0.000 0.701 215 A CB 1.074 19.835 19.000 -0.399 0.000 1.250 215 A HN 0.730 nan 8.150 nan 0.000 0.412 216 N N 1.387 119.689 118.700 -0.663 0.000 2.707 216 N HA 0.244 4.984 4.740 0.000 0.000 0.249 216 N C 0.388 175.739 175.510 -0.265 0.000 1.299 216 N CA 0.370 53.183 53.050 -0.395 0.000 0.769 216 N CB 1.192 39.522 38.487 -0.262 0.000 1.236 216 N HN 0.647 nan 8.380 nan 0.000 0.524 217 T N -1.458 112.918 114.554 -0.296 0.000 2.990 217 T HA 0.194 4.544 4.350 0.000 0.000 0.249 217 T C 0.505 175.101 174.700 -0.174 0.000 1.039 217 T CA 0.203 62.126 62.100 -0.296 0.000 1.036 217 T CB 0.067 68.557 68.868 -0.630 0.000 0.994 217 T HN 0.398 nan 8.240 nan 0.000 0.489 218 Q N -0.119 119.621 119.800 -0.099 0.000 2.408 218 Q HA -0.084 4.256 4.340 0.000 0.000 0.281 218 Q C -1.008 174.973 176.000 -0.033 0.000 1.162 218 Q CA -0.161 55.610 55.803 -0.053 0.000 0.834 218 Q CB -1.688 27.032 28.738 -0.031 0.000 1.181 218 Q HN 0.580 nan 8.270 nan 0.000 0.467 219 L N 0.983 122.172 121.223 -0.056 0.000 2.433 219 L HA 0.332 4.672 4.340 0.000 0.000 0.275 219 L C -0.709 176.152 176.870 -0.015 0.000 1.128 219 L CA 0.557 55.379 54.840 -0.031 0.000 0.875 219 L CB 1.151 43.147 42.059 -0.104 0.000 1.171 219 L HN 0.031 nan 8.230 nan 0.000 0.463 220 V N 6.768 126.705 119.914 0.040 0.000 2.525 220 V HA 0.359 4.479 4.120 0.000 0.000 0.299 220 V C 0.026 176.173 176.094 0.089 0.000 1.034 220 V CA -0.749 61.575 62.300 0.040 0.000 0.863 220 V CB 1.572 33.415 31.823 0.034 0.000 0.999 220 V HN 0.575 nan 8.190 nan 0.000 0.423 221 L N 4.640 125.913 121.223 0.084 0.000 2.349 221 L HA 0.461 4.801 4.340 0.000 0.000 0.275 221 L C 0.278 177.268 176.870 0.201 0.000 1.115 221 L CA -0.000 54.929 54.840 0.148 0.000 0.820 221 L CB 0.792 42.937 42.059 0.143 0.000 1.135 221 L HN 0.653 nan 8.230 nan 0.000 0.445 222 Q N 2.176 122.040 119.800 0.107 0.000 2.248 222 Q HA 0.423 4.763 4.340 0.000 0.000 0.263 222 Q C -0.534 175.226 176.000 -0.400 0.000 1.007 222 Q CA -0.981 54.805 55.803 -0.029 0.000 0.877 222 Q CB 2.211 30.907 28.738 -0.070 0.000 1.315 222 Q HN 0.406 nan 8.270 nan 0.000 0.454 223 R N 2.514 122.661 120.500 -0.588 0.000 2.449 223 R HA 0.139 4.479 4.340 0.000 0.000 0.296 223 R C -2.125 173.809 176.300 -0.609 0.000 1.047 223 R CA -1.113 54.329 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 -0.906 176.413 177.300 0.033 0.000 1.230 224 P CA -0.246 62.734 63.100 -0.199 0.000 0.788 224 P CB 0.734 32.365 31.700 -0.115 0.000 0.949 225 A N 2.112 125.108 122.820 0.294 0.000 2.466 225 A HA 0.399 4.719 4.320 0.000 0.000 0.238 225 A C 0.738 178.367 177.584 0.075 0.000 1.074 225 A CA 0.043 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 1.177 124.032 122.820 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 0.803 52.895 52.037 0.092 0.000 0.761 226 A CB -1.154 17.891 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 0.216 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 0.287 175.323 174.900 0.228 0.000 1.012 227 G CA 0.748 46.057 45.100 0.349 0.000 0.749 227 G HN 1.291 nan 8.290 nan 0.000 0.512 228 T N -0.215 114.412 114.554 0.121 0.000 2.824 228 T HA 0.528 4.878 4.350 0.000 0.000 0.282 228 T C 0.127 174.894 174.700 0.112 0.000 0.993 228 T CA -0.512 61.620 62.100 0.053 0.000 0.967 228 T CB 2.502 71.308 68.868 -0.105 0.000 0.960 228 T HN 0.438 nan 8.240 nan 0.000 0.441 229 V N 5.843 125.801 119.914 0.073 0.000 2.353 229 V HA 0.519 4.639 4.120 0.000 0.000 0.264 229 V C -0.015 176.181 176.094 0.169 0.000 1.049 229 V CA -0.388 61.958 62.300 0.077 0.000 0.896 229 V CB -0.759 31.042 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 -1.894 173.446 175.328 0.020 0.000 1.403 230 H CA -1.266 54.787 56.048 0.008 0.000 1.145 230 H CB 1.857 31.623 29.762 0.006 0.000 1.844 230 H HN 0.095 nan 8.280 nan 0.000 0.515 231 V N 2.625 122.471 119.914 -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 -0.105 0.000 1.055 231 V CA -1.222 61.003 62.300 -0.124 0.000 0.844 231 V CB 0.113 31.937 31.823 0.001 0.000 1.097 231 V HN 0.605 nan 8.190 nan 0.000 0.453 232 P HA 0.388 nan 4.420 nan 0.000 0.275 232 P C -1.176 176.146 177.300 0.037 0.000 1.228 232 P CA 0.070 63.058 63.100 -0.187 0.000 0.786 232 P CB 0.885 32.401 31.700 -0.307 0.000 0.927 233 Y N -1.671 118.582 120.300 -0.079 0.000 2.656 233 Y HA 0.632 5.182 4.550 0.000 0.000 0.334 233 Y C -1.146 174.736 175.900 -0.030 0.000 1.179 233 Y CA -1.233 56.838 58.100 -0.048 0.000 1.050 233 Y CB 0.732 39.165 38.460 -0.045 0.000 1.308 233 Y HN 0.428 nan 8.280 nan 0.000 0.456 234 S N 1.908 117.643 115.700 0.059 0.000 2.473 234 S HA 0.749 5.219 4.470 0.000 0.000 0.307 234 S C -1.078 173.590 174.600 0.112 0.000 1.094 234 S CA -0.591 57.608 58.200 -0.002 0.000 1.070 234 S CB 2.116 65.313 63.200 -0.005 0.000 1.019 234 S HN 0.939 nan 8.310 nan 0.000 0.480 235 Q N 0.785 120.638 119.800 0.088 0.000 2.575 235 Q HA 0.634 4.974 4.340 0.000 0.000 0.290 235 Q C -1.787 174.256 176.000 0.070 0.000 0.963 235 Q CA -0.999 54.871 55.803 0.112 0.000 0.783 235 Q CB 2.081 30.963 28.738 0.240 0.000 1.467 235 Q HN 1.052 nan 8.270 nan 0.000 0.402 236 A N 2.703 125.551 122.820 0.046 0.000 2.328 236 A HA 0.648 4.968 4.320 0.000 0.000 0.284 236 A C -2.370 175.307 177.584 0.155 0.000 1.160 236 A CA -1.092 50.977 52.037 0.053 0.000 0.818 236 A CB 0.032 19.038 19.000 0.011 0.000 1.087 236 A HN 0.450 nan 8.150 nan 0.000 0.504 237 P HA 0.080 nan 4.420 nan 0.000 0.270 237 P C 0.271 177.684 177.300 0.189 0.000 1.223 237 P CA -0.197 62.986 63.100 0.139 0.000 0.785 237 P CB 0.425 32.159 31.700 0.057 0.000 0.923 238 S N 0.645 116.388 115.700 0.072 0.000 2.885 238 S HA 0.016 4.486 4.470 0.000 0.000 0.334 238 S C 1.830 176.556 174.600 0.210 0.000 1.224 238 S CA 0.387 58.621 58.200 0.056 0.000 1.080 238 S CB -0.741 62.375 63.200 -0.140 0.000 0.801 238 S HN 0.613 nan 8.310 nan 0.000 0.510 239 G N 4.548 113.515 108.800 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 0.587 45.874 45.100 0.312 0.000 0.775 239 G HN 0.775 nan 8.290 nan 0.000 0.545 240 F N 1.353 121.410 119.950 0.178 0.000 2.163 240 F HA 0.148 4.676 4.527 0.000 0.000 0.297 240 F C 2.576 178.510 175.800 0.224 0.000 1.094 240 F CA 1.446 59.566 58.000 0.200 0.000 1.290 240 F CB -0.062 38.992 39.000 0.090 0.000 1.017 240 F HN -0.001 nan 8.300 nan 0.000 0.483 241 K N -1.069 119.385 120.400 0.090 0.000 2.097 241 K HA -0.236 4.084 4.320 0.000 0.000 0.206 241 K C 2.045 178.635 176.600 -0.016 0.000 1.049 241 K CA 1.714 57.974 56.287 -0.044 0.000 0.933 241 K CB -0.625 31.898 32.500 0.037 0.000 0.717 241 K HN 0.367 nan 8.250 nan 0.000 0.442 242 Y N -0.103 120.199 120.300 0.003 0.000 2.163 242 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 242 Y C 2.120 178.027 175.900 0.012 0.000 1.136 242 Y CA 1.419 59.531 58.100 0.020 0.000 1.147 242 Y CB -0.418 38.093 38.460 0.084 0.000 0.987 242 Y HN 0.196 nan 8.280 nan 0.000 0.509 243 W N 0.740 121.998 121.300 -0.071 0.000 2.363 243 W HA -0.212 4.448 4.660 0.000 0.000 0.296 243 W C 1.761 178.065 176.519 -0.358 0.000 1.212 243 W CA 2.027 59.275 57.345 -0.160 0.000 1.260 243 W CB -0.555 28.983 29.460 0.130 0.000 1.131 243 W HN 0.091 nan 8.180 nan 0.000 0.530 244 L N 1.179 122.031 121.223 -0.618 0.000 2.129 244 L HA -0.267 4.073 4.340 0.000 0.000 0.212 244 L C 2.564 179.023 176.870 -0.685 0.000 1.087 244 L CA 2.246 56.562 54.840 -0.875 0.000 0.757 244 L CB -0.866 40.750 42.059 -0.737 0.000 0.896 244 L HN 0.162 nan 8.230 nan 0.000 0.434 245 K N -1.539 118.549 120.400 -0.520 0.000 2.352 245 K HA 0.010 4.330 4.320 0.000 0.000 0.194 245 K C 1.300 177.631 176.600 -0.449 0.000 1.038 245 K CA 0.356 56.399 56.287 -0.407 0.000 1.023 245 K CB 0.237 32.567 32.500 -0.284 0.000 0.840 245 K HN 0.107 nan 8.250 nan 0.000 0.519 246 E N 1.695 121.546 120.200 -0.581 0.000 2.476 246 E HA 0.004 4.354 4.350 0.000 0.000 0.199 246 E C 1.700 178.023 176.600 -0.462 0.000 1.021 246 E CA 0.109 56.206 56.400 -0.505 0.000 0.907 246 E CB 0.397 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 1.088 121.127 120.500 -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 -0.855 0.000 0.975 247 R CB -0.666 28.555 30.300 -1.799 0.000 0.865 247 R HN 0.021 nan 8.270 nan 0.000 0.447 248 G N 0.679 109.341 108.800 -0.230 0.000 2.693 248 G HA2 -0.138 3.822 3.960 0.000 0.000 0.226 248 G HA3 -0.138 3.822 3.960 0.000 0.000 0.226 248 G C -0.366 174.573 174.900 0.066 0.000 1.354 248 G CA -0.177 44.885 45.100 -0.063 0.000 0.873 248 G HN 0.699 nan 8.290 nan 0.000 0.562 249 A N -0.039 122.816 122.820 0.058 0.000 2.440 249 A HA 0.711 5.031 4.320 0.000 0.000 0.251 249 A C 1.183 178.853 177.584 0.143 0.000 1.089 249 A CA 1.182 53.248 52.037 0.048 0.000 0.779 249 A CB 0.077 19.064 19.000 -0.022 0.000 1.022 249 A HN 2.453 nan 8.150 nan 0.000 0.492 250 S N 1.981 117.714 115.700 0.055 0.000 2.634 250 S HA 0.311 4.781 4.470 0.000 0.000 0.261 250 S C 1.096 175.634 174.600 -0.104 0.000 1.271 250 S CA -0.306 57.682 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 0.325 121.440 121.223 -0.181 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 -0.094 0.000 1.089 251 L CA 1.661 56.447 54.840 -0.089 0.000 0.757 251 L CB -0.652 41.347 42.059 -0.101 0.000 0.899 251 L HN 0.831 nan 8.230 nan 0.000 0.434 252 Q N -0.566 119.140 119.800 -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 -0.367 0.000 0.980 252 Q CA 1.753 57.389 55.803 -0.278 0.000 0.869 252 Q CB -0.043 28.462 28.738 -0.388 0.000 0.912 252 Q HN 0.569 nan 8.270 nan 0.000 0.436 253 H N -2.070 116.978 119.070 -0.036 0.000 2.557 253 H HA 0.168 4.724 4.556 0.000 0.000 0.281 253 H C 1.698 177.016 175.328 -0.016 0.000 0.990 253 H CA 1.463 57.497 56.048 -0.023 0.000 1.278 253 H CB 0.246 29.994 29.762 -0.023 0.000 1.451 253 H HN 0.505 nan 8.280 nan 0.000 0.516 254 T N -1.284 113.327 114.554 0.096 0.000 3.037 254 T HA 0.345 4.695 4.350 0.000 0.000 0.252 254 T C 1.219 175.954 174.700 0.058 0.000 1.073 254 T CA 0.190 62.331 62.100 0.067 0.000 1.091 254 T CB -0.128 68.784 68.868 0.074 0.000 0.935 254 T HN 0.253 nan 8.240 nan 0.000 0.488 255 A N 3.642 126.501 122.820 0.066 0.000 2.511 255 A HA 0.527 4.847 4.320 0.000 0.000 0.242 255 A C -2.031 175.621 177.584 0.114 0.000 1.069 255 A CA -1.065 51.073 52.037 0.169 0.000 0.763 255 A CB -0.320 18.763 19.000 0.139 0.000 1.001 255 A HN 0.365 nan 8.150 nan 0.000 0.498 256 P HA 0.386 nan 4.420 nan 0.000 0.274 256 P C -0.035 177.049 177.300 -0.360 0.000 1.260 256 P CA -0.342 62.464 63.100 -0.491 0.000 0.793 256 P CB -0.042 30.947 31.700 -1.185 0.000 1.048 257 F N -2.403 117.379 119.950 -0.279 0.000 3.069 257 F HA -0.204 4.323 4.527 0.000 0.000 0.285 257 F C 1.320 177.088 175.800 -0.053 0.000 0.827 257 F CA 0.768 58.669 58.000 -0.166 0.000 1.108 257 F CB -2.664 36.224 39.000 -0.187 0.000 1.252 257 F HN 0.627 nan 8.300 nan 0.000 0.483 258 G N -0.742 108.091 108.800 0.055 0.000 2.249 258 G HA2 -0.346 3.614 3.960 0.000 0.000 0.273 258 G HA3 -0.346 3.614 3.960 0.000 0.000 0.273 258 G C 0.272 175.211 174.900 0.065 0.000 1.036 258 G CA -0.200 44.928 45.100 0.046 0.000 0.824 258 G HN 0.693 nan 8.290 nan 0.000 0.504 259 C N 1.009 120.370 119.300 0.102 0.000 2.611 259 C HA 0.368 4.828 4.460 0.000 0.000 0.416 259 C C 0.753 175.750 174.990 0.011 0.000 1.366 259 C CA -0.333 58.737 59.018 0.086 0.000 1.761 259 C CB 0.498 28.313 27.740 0.126 0.000 2.619 259 C HN 0.562 nan 8.230 nan 0.000 0.606 260 Q N 3.257 123.059 119.800 0.003 0.000 2.271 260 Q HA 0.549 4.889 4.340 0.000 0.000 0.258 260 Q C -0.465 175.524 176.000 -0.018 0.000 0.936 260 Q CA -0.302 55.485 55.803 -0.026 0.000 0.909 260 Q CB 1.685 30.416 28.738 -0.013 0.000 1.253 260 Q HN 0.541 nan 8.270 nan 0.000 0.440 261 I N 1.548 122.095 120.570 -0.038 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 -0.690 60.616 61.300 0.010 0.000 1.158 261 I CB 1.071 39.068 38.000 -0.004 0.000 1.315 261 I HN 0.544 nan 8.210 nan 0.000 0.451 262 A N 4.950 127.801 122.820 0.051 0.000 2.384 262 A HA 0.933 5.253 4.320 0.000 0.000 0.312 262 A C -0.032 177.567 177.584 0.026 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 0.736 nan 8.150 nan 0.000 0.436 263 T N -1.795 112.761 114.554 0.004 0.000 2.926 263 T HA 0.568 4.918 4.350 0.000 0.000 0.289 263 T C -0.022 174.664 174.700 -0.022 0.000 1.054 263 T CA -0.354 61.738 62.100 -0.014 0.000 1.015 263 T CB 1.064 69.930 68.868 -0.005 0.000 1.167 263 T HN 1.407 nan 8.240 nan 0.000 0.526 264 N N 1.858 120.538 118.700 -0.033 0.000 2.671 264 N HA -0.099 4.641 4.740 0.000 0.000 0.261 264 N C -2.425 173.069 175.510 -0.028 0.000 1.053 264 N CA 0.363 53.398 53.050 -0.025 0.000 0.732 264 N CB -0.898 37.586 38.487 -0.005 0.000 0.887 264 N HN 0.776 nan 8.380 nan 0.000 0.546 265 P HA 0.302 nan 4.420 nan 0.000 0.282 265 P C -0.386 176.855 177.300 -0.099 0.000 1.259 265 P CA -0.641 62.408 63.100 -0.085 0.000 0.826 265 P CB 0.885 32.534 31.700 -0.086 0.000 1.064 266 V N 3.012 122.821 119.914 -0.176 0.000 2.493 266 V HA 0.122 4.242 4.120 0.000 0.000 0.292 266 V C 1.073 177.060 176.094 -0.179 0.000 1.016 266 V CA 0.470 62.651 62.300 -0.200 0.000 1.097 266 V CB -0.954 30.652 31.823 -0.362 0.000 0.947 266 V HN 0.727 nan 8.190 nan 0.000 0.479 267 R N 3.977 124.480 120.500 0.005 0.000 2.663 267 R HA 0.809 5.149 4.340 0.000 0.000 0.267 267 R C -1.211 175.276 176.300 0.312 0.000 1.038 267 R CA -0.871 55.308 56.100 0.132 0.000 0.886 267 R CB 1.952 32.286 30.300 0.055 0.000 1.249 267 R HN 0.568 nan 8.270 nan 0.000 0.463 268 A N 2.141 125.164 122.820 0.338 0.000 2.260 268 A HA 0.572 4.892 4.320 0.000 0.000 0.314 268 A C -0.451 177.188 177.584 0.093 0.000 1.257 268 A CA -0.686 51.438 52.037 0.146 0.000 0.871 268 A CB 1.085 20.095 19.000 0.017 0.000 1.166 268 A HN 0.418 nan 8.150 nan 0.000 0.522 269 V N 3.360 123.309 119.914 0.058 0.000 2.459 269 V HA 0.344 4.464 4.120 0.000 0.000 0.295 269 V C -0.148 175.971 176.094 0.042 0.000 1.029 269 V CA -0.897 61.429 62.300 0.042 0.000 0.874 269 V CB 1.166 33.005 31.823 0.026 0.000 0.985 269 V HN 0.976 nan 8.190 nan 0.000 0.438 270 N N 1.113 119.839 118.700 0.044 0.000 2.740 270 N HA -0.183 4.557 4.740 0.000 0.000 0.248 270 N C 0.135 175.688 175.510 0.073 0.000 1.062 270 N CA 0.499 53.579 53.050 0.049 0.000 0.704 270 N CB -1.674 36.836 38.487 0.038 0.000 0.968 270 N HN 0.744 nan 8.380 nan 0.000 0.547 271 C N 0.828 120.183 119.300 0.092 0.000 2.465 271 C HA 0.167 4.627 4.460 0.000 0.000 0.402 271 C C 1.617 176.694 174.990 0.146 0.000 1.448 271 C CA 0.200 59.308 59.018 0.151 0.000 1.589 271 C CB -0.945 26.896 27.740 0.168 0.000 2.535 271 C HN 0.538 nan 8.230 nan 0.000 0.600 272 A N 4.684 127.648 122.820 0.240 0.000 2.923 272 A HA 0.545 4.865 4.320 0.000 0.000 0.306 272 A C -0.282 177.692 177.584 0.650 0.000 1.542 272 A CA -0.058 52.144 52.037 0.275 0.000 1.225 272 A CB 0.086 19.193 19.000 0.178 0.000 1.147 272 A HN 1.211 nan 8.150 nan 0.000 0.542 273 V N 1.831 121.734 119.914 -0.018 0.000 2.881 273 V HA 0.557 4.677 4.120 0.000 0.000 0.275 273 V C 0.246 175.894 176.094 -0.743 0.000 1.518 273 V CA 0.863 62.305 62.300 -1.429 0.000 0.936 273 V CB 1.053 29.003 31.823 -6.454 0.000 1.165 273 V HN 2.575 nan 8.190 nan 0.000 0.447 274 G N 5.891 114.411 108.800 -0.467 0.000 2.601 274 G HA2 -0.168 3.792 3.960 0.000 0.000 0.252 274 G HA3 -0.168 3.792 3.960 0.000 0.000 0.252 274 G C -0.334 174.490 174.900 -0.126 0.000 1.294 274 G CA 0.346 45.305 45.100 -0.234 0.000 0.912 274 G HN 1.926 nan 8.290 nan 0.000 0.574 275 N N -1.178 117.464 118.700 -0.097 0.000 2.545 275 N HA 0.652 5.392 4.740 0.000 0.000 0.289 275 N C -0.678 174.796 175.510 -0.060 0.000 1.279 275 N CA -0.959 52.047 53.050 -0.074 0.000 0.824 275 N CB 2.201 40.645 38.487 -0.072 0.000 1.395 275 N HN 0.782 nan 8.380 nan 0.000 0.526 276 M N 0.645 120.213 119.600 -0.052 0.000 2.124 276 M HA 0.360 4.840 4.480 0.000 0.000 0.280 276 M C -2.956 173.328 176.300 -0.027 0.000 0.954 276 M CA -1.721 53.562 55.300 -0.028 0.000 0.958 276 M CB 2.256 34.853 32.600 -0.006 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 -1.189 176.111 177.300 -0.001 0.000 1.227 277 P CA 0.073 63.159 63.100 -0.023 0.000 0.781 277 P CB 0.566 32.251 31.700 -0.025 0.000 0.906 278 I N 1.366 121.935 120.570 -0.001 0.000 2.466 278 I HA 0.310 4.480 4.170 0.000 0.000 0.289 278 I C 0.008 176.124 176.117 -0.002 0.000 1.026 278 I CA -0.517 60.806 61.300 0.037 0.000 1.078 278 I CB 1.994 40.049 38.000 0.091 0.000 1.249 278 I HN 0.207 nan 8.210 nan 0.000 0.429 279 S N 7.494 123.192 115.700 -0.004 0.000 2.498 279 S HA 0.726 5.196 4.470 0.000 0.000 0.317 279 S C -0.800 173.730 174.600 -0.118 0.000 1.090 279 S CA -0.449 57.712 58.200 -0.065 0.000 1.089 279 S CB 0.481 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 -0.458 175.509 176.117 -0.249 0.000 1.021 280 I CA -0.590 60.479 61.300 -0.385 0.000 1.091 280 I CB 1.806 39.526 38.000 -0.467 0.000 1.242 280 I HN 0.503 nan 8.210 nan 0.000 0.439 281 D N 8.085 128.320 120.400 -0.275 0.000 2.494 281 D HA 0.307 4.947 4.640 0.000 0.000 0.217 281 D C -0.076 176.160 176.300 -0.107 0.000 1.153 281 D CA -0.324 53.590 54.000 -0.145 0.000 0.954 281 D CB 0.566 41.296 40.800 -0.117 0.000 1.034 281 D HN 0.377 nan 8.370 nan 0.000 0.518 282 I N 5.322 125.898 120.570 0.010 0.000 2.517 282 I HA 0.097 4.267 4.170 0.000 0.000 0.285 282 I C -1.634 174.598 176.117 0.191 0.000 1.106 282 I CA -1.358 59.991 61.300 0.082 0.000 1.402 282 I CB 0.683 38.757 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 0.412 177.839 177.300 0.210 0.000 1.230 283 P CA -0.202 62.977 63.100 0.133 0.000 0.788 283 P CB 0.937 32.690 31.700 0.088 0.000 0.949 284 E N 2.168 122.472 120.200 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 2.027 58.523 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 0.527 123.412 122.820 0.107 0.000 2.019 285 A HA -0.060 4.260 4.320 0.000 0.000 0.219 285 A C 2.327 179.925 177.584 0.024 0.000 1.164 285 A CA 1.610 53.688 52.037 0.069 0.000 0.644 285 A CB -0.691 18.339 19.000 0.050 0.000 0.805 285 A HN 0.409 nan 8.150 nan 0.000 0.449 286 A N -1.119 121.680 122.820 -0.036 0.000 2.014 286 A HA 0.275 4.595 4.320 0.000 0.000 0.218 286 A C 0.619 178.017 177.584 -0.309 0.000 1.163 286 A CA 0.237 52.137 52.037 -0.227 0.000 0.652 286 A CB -0.397 18.408 19.000 -0.324 0.000 0.808 286 A HN 0.363 nan 8.150 nan 0.000 0.449 287 F N 0.054 119.966 119.950 -0.063 0.000 2.371 287 F HA 0.436 4.963 4.527 0.000 0.000 0.329 287 F C 0.568 176.406 175.800 0.065 0.000 1.107 287 F CA 0.163 58.136 58.000 -0.046 0.000 1.137 287 F CB 1.284 40.151 39.000 -0.221 0.000 1.214 287 F HN -0.221 nan 8.300 nan 0.000 0.536 288 T N 2.853 117.593 114.554 0.310 0.000 2.812 288 T HA 0.392 4.742 4.350 0.000 0.000 0.282 288 T C -0.117 174.722 174.700 0.232 0.000 0.990 288 T CA -0.915 61.310 62.100 0.209 0.000 0.960 288 T CB 1.027 69.947 68.868 0.086 0.000 0.948 288 T HN 0.387 nan 8.240 nan 0.000 0.438 289 R N 1.614 122.184 120.500 0.116 0.000 2.679 289 R HA 0.163 4.503 4.340 0.000 0.000 0.268 289 R C 1.413 177.668 176.300 -0.075 0.000 1.044 289 R CA -0.358 55.671 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 2.834 122.676 119.914 -0.120 0.000 2.324 290 V HA -0.272 3.848 4.120 0.000 0.000 0.250 290 V C 2.205 178.265 176.094 -0.057 0.000 1.060 290 V CA 1.856 64.114 62.300 -0.070 0.000 1.042 290 V CB -0.417 31.358 31.823 -0.080 0.000 0.650 290 V HN 0.647 nan 8.190 nan 0.000 0.450 291 V N 0.073 119.943 119.914 -0.073 0.000 2.407 291 V HA -0.228 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 2.095 64.364 62.300 -0.053 0.000 1.049 291 V CB -0.669 31.117 31.823 -0.062 0.000 0.662 291 V HN 0.579 nan 8.190 nan 0.000 0.455 292 D N 0.179 120.559 120.400 -0.032 0.000 2.347 292 D HA 0.159 4.799 4.640 0.000 0.000 0.215 292 D C 0.814 177.110 176.300 -0.006 0.000 0.976 292 D CA 0.808 54.800 54.000 -0.013 0.000 0.884 292 D CB 0.183 40.982 40.800 -0.001 0.000 0.915 292 D HN 0.499 nan 8.370 nan 0.000 0.526 293 A N 1.402 124.215 122.820 -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 -1.388 50.644 52.037 -0.009 0.000 0.827 293 A CB 0.718 19.715 19.000 -0.005 0.000 1.178 293 A HN -0.172 nan 8.150 nan 0.000 0.490 294 P HA 0.156 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 0.086 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 2.330 118.029 115.700 -0.001 0.000 2.429 295 S HA 0.490 4.960 4.470 0.000 0.000 0.302 295 S C -0.737 173.873 174.600 0.017 0.000 1.115 295 S CA -0.496 57.705 58.200 0.002 0.000 1.095 295 S CB -0.468 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 4.940 126.171 121.223 0.013 0.000 2.307 296 L HA 0.638 4.979 4.340 0.000 0.000 0.284 296 L C 0.556 177.452 176.870 0.043 0.000 1.023 296 L CA 0.073 54.936 54.840 0.038 0.000 0.810 296 L CB 1.976 44.037 42.059 0.003 0.000 1.231 296 L HN 0.857 nan 8.230 nan 0.000 0.423 297 T N -2.364 112.229 114.554 0.064 0.000 2.838 297 T HA 0.429 4.779 4.350 0.000 0.000 0.292 297 T C -0.690 174.044 174.700 0.058 0.000 1.113 297 T CA -0.858 61.271 62.100 0.047 0.000 1.008 297 T CB 1.504 70.391 68.868 0.032 0.000 1.259 297 T HN 0.529 nan 8.240 nan 0.000 0.520 298 D N 0.390 120.812 120.400 0.037 0.000 2.686 298 D HA -0.140 4.500 4.640 0.000 0.000 0.235 298 D C -0.365 175.960 176.300 0.041 0.000 1.160 298 D CA 0.702 54.720 54.000 0.029 0.000 0.645 298 D CB -1.084 39.726 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 0.224 4.704 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 0.341 55.678 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 -0.179 nan 8.290 nan 0.000 0.464 300 S N 1.421 117.141 115.700 0.033 0.000 2.549 300 S HA 0.596 5.067 4.470 0.000 0.000 0.280 300 S C -1.632 172.971 174.600 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 65.435 63.200 0.009 0.000 1.081 300 S HN 0.873 nan 8.310 nan 0.000 0.477 301 c N 3.177 121.764 118.600 -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 55.919 56.329 -0.049 0.000 1.432 301 c CB 0.209 42.638 42.510 -0.134 0.000 2.062 301 c HN 1.039 nan 8.230 nan 0.000 0.471 302 E N 4.045 124.238 120.200 -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 55.630 56.400 0.013 0.000 0.755 302 E CB 1.842 31.557 29.700 0.025 0.000 1.192 302 E HN 0.363 nan 8.360 nan 0.000 0.422 303 V N 4.615 124.577 119.914 0.080 0.000 2.257 303 V HA 0.200 4.320 4.120 0.000 0.000 0.269 303 V C -1.384 174.794 176.094 0.139 0.000 1.040 303 V CA -1.121 61.280 62.300 0.168 0.000 0.813 303 V CB 0.768 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 0.597 63.752 63.100 0.092 0.000 0.788 304 P CB 0.801 32.543 31.700 0.070 0.000 0.822 305 A N -0.985 121.899 122.820 0.106 0.000 2.437 305 A HA 0.586 4.906 4.320 0.000 0.000 0.293 305 A C -1.435 176.185 177.584 0.061 0.000 1.038 305 A CA -0.480 51.608 52.037 0.085 0.000 0.708 305 A CB 1.005 20.032 19.000 0.044 0.000 1.251 305 A HN 0.174 nan 8.150 nan 0.000 0.409 306 c N 1.458 120.103 118.600 0.074 0.000 2.811 306 c HA 0.851 5.421 4.570 0.000 0.000 0.352 306 c C -0.618 173.483 174.090 0.018 0.000 1.098 306 c CA 0.074 56.401 56.329 -0.003 0.000 1.295 306 c CB 1.121 43.678 42.510 0.078 0.000 1.758 306 c HN 0.945 nan 8.230 nan 0.000 0.488 307 T N 3.663 118.181 114.554 -0.060 0.000 2.890 307 T HA 0.356 4.706 4.350 0.000 0.000 0.295 307 T C -0.822 173.817 174.700 -0.101 0.000 0.993 307 T CA -0.235 61.815 62.100 -0.083 0.000 0.979 307 T CB 0.492 69.313 68.868 -0.078 0.000 0.967 307 T HN 0.827 nan 8.240 nan 0.000 0.441 308 H N 1.242 120.290 119.070 -0.038 0.000 3.015 308 H HA 0.653 5.209 4.556 0.000 0.000 0.268 308 H C 0.228 175.532 175.328 -0.041 0.000 1.113 308 H CA -0.592 55.429 56.048 -0.044 0.000 1.479 308 H CB 0.053 29.787 29.762 -0.045 0.000 1.493 308 H HN 0.464 nan 8.280 nan 0.000 0.486 309 S N 1.616 117.355 115.700 0.066 0.000 2.705 309 S HA 0.326 4.796 4.470 0.000 0.000 0.280 309 S C 0.623 175.438 174.600 0.359 0.000 1.174 309 S CA -0.502 57.776 58.200 0.129 0.000 0.823 309 S CB 1.241 64.525 63.200 0.141 0.000 1.162 309 S HN 0.425 nan 8.310 nan 0.000 0.487 310 S N 1.505 117.480 115.700 0.458 0.000 2.423 310 S HA -0.010 4.460 4.470 0.000 0.000 0.231 310 S C 0.753 179.453 174.600 6.834 0.000 1.014 310 S CA 1.333 58.456 58.200 -1.795 0.000 0.965 310 S CB -0.736 59.185 63.200 -5.466 0.000 0.785 310 S HN 0.872 nan 8.310 nan 0.000 0.495 311 D N -0.001 118.279 120.400 -3.534 0.000 2.529 311 D HA 0.130 4.770 4.640 0.000 0.000 0.273 311 D C -0.775 175.043 176.300 -0.804 0.000 1.197 311 D CA -0.850 52.016 54.000 -1.889 0.000 1.070 311 D CB 0.121 40.190 40.800 -1.218 0.000 1.134 311 D HN 0.126 nan 8.370 nan 0.000 0.590 312 F N 0.043 119.772 119.950 -0.368 0.000 2.651 312 F HA 0.339 4.866 4.527 0.000 0.000 0.347 312 F C 1.710 177.355 175.800 -0.259 0.000 1.284 312 F CA -0.338 57.509 58.000 -0.254 0.000 1.175 312 F CB 0.330 39.217 39.000 -0.189 0.000 1.542 312 F HN 0.513 nan 8.300 nan 0.000 0.661 313 G N 1.188 109.878 108.800 -0.183 0.000 2.985 313 G HA2 0.231 4.191 3.960 0.000 0.000 0.209 313 G HA3 0.231 4.191 3.960 0.000 0.000 0.209 313 G C 0.755 175.471 174.900 -0.306 0.000 1.165 313 G CA 0.117 45.105 45.100 -0.187 0.000 0.776 313 G HN 0.703 nan 8.290 nan 0.000 0.541 314 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 0.107 nan 8.290 nan 0.000 0.473 315 V N 0.817 120.611 119.914 -0.199 0.000 2.487 315 V HA 0.767 4.887 4.120 0.000 0.000 0.298 315 V C 0.090 176.393 176.094 0.348 0.000 1.028 315 V CA -0.691 61.669 62.300 0.099 0.000 0.860 315 V CB 1.396 33.248 31.823 0.048 0.000 0.991 315 V HN 1.148 nan 8.190 nan 0.000 0.427 316 A N 5.862 128.902 122.820 0.368 0.000 2.374 316 A HA 0.897 5.217 4.320 0.000 0.000 0.305 316 A C -0.970 176.710 177.584 0.161 0.000 1.053 316 A CA -0.483 51.730 52.037 0.293 0.000 0.726 316 A CB 1.054 20.241 19.000 0.311 0.000 1.229 316 A HN 0.766 nan 8.150 nan 0.000 0.431 317 I N 3.205 123.841 120.570 0.109 0.000 2.328 317 I HA 0.334 4.504 4.170 0.000 0.000 0.287 317 I C -0.802 175.355 176.117 0.066 0.000 1.012 317 I CA -0.108 61.241 61.300 0.081 0.000 1.195 317 I CB 1.193 39.231 38.000 0.063 0.000 1.350 317 I HN 0.482 nan 8.210 nan 0.000 0.464 318 I N 6.970 127.592 120.570 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 0.892 38.943 38.000 0.085 0.000 1.345 318 I HN 0.446 nan 8.210 nan 0.000 0.461 319 K N 6.514 126.971 120.400 0.094 0.000 2.174 319 K HA 0.525 4.845 4.320 0.000 0.000 0.275 319 K C -1.117 175.547 176.600 0.108 0.000 1.015 319 K CA -0.422 55.884 56.287 0.033 0.000 0.933 319 K CB 1.228 33.715 32.500 -0.021 0.000 1.025 319 K HN 0.513 nan 8.250 nan 0.000 0.463 320 Y N -1.728 118.571 120.300 -0.001 0.000 2.655 320 Y HA 0.701 5.251 4.550 0.000 0.000 0.336 320 Y C -1.559 174.340 175.900 -0.001 0.000 1.154 320 Y CA -1.572 56.527 58.100 -0.001 0.000 1.055 320 Y CB 1.355 39.815 38.460 -0.000 0.000 1.295 320 Y HN 0.425 nan 8.280 nan 0.000 0.465 321 A N 1.467 124.396 122.820 0.181 0.000 2.409 321 A HA 0.836 5.156 4.320 0.000 0.000 0.300 321 A C -0.884 176.811 177.584 0.185 0.000 1.273 321 A CA -0.251 51.847 52.037 0.102 0.000 0.774 321 A CB -0.203 18.822 19.000 0.042 0.000 1.144 321 A HN 1.372 nan 8.150 nan 0.000 0.472 322 A N 1.722 124.689 122.820 0.245 0.000 2.301 322 A HA 0.587 4.907 4.320 0.000 0.000 0.312 322 A C 1.353 178.992 177.584 0.093 0.000 1.182 322 A CA 0.173 52.319 52.037 0.182 0.000 0.826 322 A CB 0.419 19.561 19.000 0.236 0.000 1.134 322 A HN 1.720 nan 8.150 nan 0.000 0.501 323 S N 1.768 117.502 115.700 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 -0.487 62.724 63.200 0.019 0.000 0.800 323 S HN 0.919 nan 8.310 nan 0.000 0.484 324 K N -0.343 120.076 120.400 0.032 0.000 2.533 324 K HA 0.496 4.816 4.320 0.000 0.000 0.284 324 K C -1.460 175.160 176.600 0.032 0.000 1.025 324 K CA -1.201 55.102 56.287 0.026 0.000 0.900 324 K CB 1.218 33.726 32.500 0.013 0.000 1.519 324 K HN -0.060 nan 8.250 nan 0.000 0.432 325 K N 0.048 120.464 120.400 0.026 0.000 2.237 325 K HA 0.514 4.834 4.320 0.000 0.000 0.270 325 K C -0.415 176.191 176.600 0.009 0.000 1.015 325 K CA 0.347 56.649 56.287 0.026 0.000 0.949 325 K CB 0.865 33.378 32.500 0.022 0.000 0.976 325 K HN 0.827 nan 8.250 nan 0.000 0.472 326 G N 2.108 110.909 108.800 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 -0.622 119.757 120.400 -0.035 0.000 2.183 327 K HA 0.612 4.932 4.320 0.000 0.000 0.274 327 K C -0.804 175.763 176.600 -0.056 0.000 1.009 327 K CA -0.383 55.875 56.287 -0.048 0.000 0.888 327 K CB 1.613 34.084 32.500 -0.049 0.000 1.078 327 K HN 0.449 nan 8.250 nan 0.000 0.459 328 c N 2.367 120.924 118.600 -0.072 0.000 2.417 328 c HA 0.596 5.166 4.570 0.000 0.000 0.324 328 c C 0.304 174.359 174.090 -0.059 0.000 1.240 328 c CA -0.844 55.440 56.329 -0.075 0.000 1.632 328 c CB 1.034 43.473 42.510 -0.118 0.000 2.241 328 c HN 0.895 nan 8.230 nan 0.000 0.499 329 A N 2.812 125.608 122.820 -0.040 0.000 2.363 329 A HA 0.620 4.940 4.320 0.000 0.000 0.270 329 A C -0.425 177.162 177.584 0.005 0.000 1.121 329 A CA -0.101 51.925 52.037 -0.019 0.000 0.800 329 A CB 0.279 19.269 19.000 -0.017 0.000 1.052 329 A HN 0.767 nan 8.150 nan 0.000 0.493 330 V N 4.318 124.251 119.914 0.030 0.000 2.384 330 V HA 0.446 4.566 4.120 0.000 0.000 0.287 330 V C -0.051 176.131 176.094 0.147 0.000 1.020 330 V CA -0.320 62.014 62.300 0.057 0.000 0.850 330 V CB 1.042 32.879 31.823 0.024 0.000 0.987 330 V HN 0.977 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 -0.940 174.426 175.328 0.065 0.000 1.155 331 H CA -0.334 55.743 56.048 0.048 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 3.743 119.190 115.700 -0.421 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 -0.174 0.000 1.230 332 S CA -0.681 57.392 58.200 -0.211 0.000 1.053 332 S CB 0.289 63.363 63.200 -0.210 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 0.101 4.581 4.480 0.000 0.000 0.238 333 M C 0.281 176.623 176.300 0.070 0.000 1.131 333 M CA 0.445 55.798 55.300 0.089 0.000 1.046 333 M CB -0.951 31.710 32.600 0.103 0.000 1.532 333 M HN 0.452 nan 8.290 nan 0.000 0.497 334 T N 0.979 115.559 114.554 0.044 0.000 2.779 334 T HA 0.309 4.659 4.350 0.000 0.000 0.280 334 T C 1.084 175.784 174.700 0.001 0.000 0.987 334 T CA -0.597 61.528 62.100 0.042 0.000 0.966 334 T CB 1.424 70.338 68.868 0.077 0.000 0.933 334 T HN 0.141 nan 8.240 nan 0.000 0.442 335 N N 2.079 120.791 118.700 0.020 0.000 2.453 335 N HA -0.059 4.681 4.740 0.000 0.000 0.183 335 N C 1.786 177.298 175.510 0.003 0.000 1.041 335 N CA 0.478 53.539 53.050 0.019 0.000 0.900 335 N CB -0.022 38.488 38.487 0.039 0.000 0.961 335 N HN 0.727 nan 8.380 nan 0.000 0.443 336 A N 0.254 123.070 122.820 -0.007 0.000 2.206 336 A HA 0.163 4.483 4.320 0.000 0.000 0.211 336 A C 0.699 178.248 177.584 -0.058 0.000 1.158 336 A CA 0.281 52.308 52.037 -0.017 0.000 0.761 336 A CB 0.361 19.358 19.000 -0.005 0.000 0.801 336 A HN 0.007 nan 8.150 nan 0.000 0.473 337 V N -0.687 119.157 119.914 -0.117 0.000 2.656 337 V HA 0.558 4.678 4.120 0.000 0.000 0.307 337 V C -0.300 175.701 176.094 -0.154 0.000 1.051 337 V CA -0.417 61.744 62.300 -0.232 0.000 0.893 337 V CB 1.791 33.208 31.823 -0.678 0.000 0.999 337 V HN 0.181 nan 8.190 nan 0.000 0.426 338 T N 5.218 119.743 114.554 -0.049 0.000 2.861 338 T HA 0.733 5.083 4.350 0.000 0.000 0.287 338 T C -0.854 173.981 174.700 0.225 0.000 1.003 338 T CA -0.297 61.838 62.100 0.058 0.000 0.977 338 T CB 0.837 69.767 68.868 0.102 0.000 0.996 338 T HN 0.431 nan 8.240 nan 0.000 0.448 339 I N 4.794 125.456 120.570 0.152 0.000 2.359 339 I HA 0.477 4.647 4.170 0.000 0.000 0.294 339 I C 1.686 177.796 176.117 -0.011 0.000 0.987 339 I CA -0.860 60.516 61.300 0.127 0.000 1.225 339 I CB 1.642 39.676 38.000 0.056 0.000 1.366 339 I HN 0.654 nan 8.210 nan 0.000 0.466 340 R N 3.272 123.509 120.500 -0.440 0.000 2.075 340 R HA -0.068 4.272 4.340 0.000 0.000 0.232 340 R C 0.066 176.171 176.300 -0.325 0.000 1.126 340 R CA 1.161 56.761 56.100 -0.834 0.000 0.963 340 R CB 0.212 29.720 30.300 -1.320 0.000 0.858 340 R HN 0.591 nan 8.270 nan 0.000 0.435 341 E N -0.813 119.268 120.200 -0.197 0.000 2.316 341 E HA 0.099 4.449 4.350 0.000 0.000 0.275 341 E C 0.022 176.600 176.600 -0.036 0.000 1.029 341 E CA 0.269 56.610 56.400 -0.098 0.000 0.871 341 E CB 1.606 31.266 29.700 -0.065 0.000 1.022 341 E HN 0.324 nan 8.360 nan 0.000 0.418 342 A N 3.578 126.385 122.820 -0.022 0.000 2.035 342 A HA 0.109 4.429 4.320 0.000 0.000 0.208 342 A C 0.442 178.024 177.584 -0.004 0.000 1.206 342 A CA 0.336 52.380 52.037 0.012 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 -0.025 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 1.702 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 -0.063 120.478 120.570 -0.048 0.000 2.828 344 I HA 0.539 4.709 4.170 0.000 0.000 0.302 344 I C -0.792 175.292 176.117 -0.055 0.000 1.101 344 I CA -0.683 60.589 61.300 -0.046 0.000 1.031 344 I CB 2.012 39.987 38.000 -0.041 0.000 1.231 344 I HN 0.419 nan 8.210 nan 0.000 0.427 345 E N 3.701 123.882 120.200 -0.032 0.000 2.200 345 E HA 0.525 4.875 4.350 0.000 0.000 0.283 345 E C -0.872 175.724 176.600 -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 1.690 121.587 119.914 -0.028 0.000 2.713 346 V HA 0.438 4.558 4.120 0.000 0.000 0.307 346 V C 0.305 176.471 176.094 0.121 0.000 1.052 346 V CA -0.467 61.845 62.300 0.020 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 2.379 122.724 120.200 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 30.812 29.700 0.092 0.000 1.175 347 E HN 1.119 nan 8.360 nan 0.000 0.501 348 G N 0.196 109.086 108.800 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 -1.180 173.700 174.900 -0.034 0.000 1.193 348 G CA -0.172 44.974 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 0.323 53.261 53.050 -0.187 0.000 1.184 349 N CB 1.472 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 0.651 115.997 115.700 -0.590 0.000 2.841 350 S HA 0.487 4.957 4.470 0.000 0.000 0.318 350 S C -1.270 172.859 174.600 -0.786 0.000 1.127 350 S CA -0.582 57.293 58.200 -0.542 0.000 0.883 350 S CB 1.421 64.437 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 -1.646 119.738 121.223 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 54.129 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 0.718 5.058 4.340 0.000 0.000 0.268 353 Q C -1.254 174.782 176.000 0.059 0.000 1.007 353 Q CA -0.724 55.121 55.803 0.070 0.000 0.810 353 Q CB 2.008 30.778 28.738 0.052 0.000 1.264 353 Q HN 0.833 nan 8.270 nan 0.000 0.452 354 I N -0.614 120.009 120.570 0.089 0.000 2.846 354 I HA 0.649 4.819 4.170 0.000 0.000 0.307 354 I C -0.672 175.518 176.117 0.123 0.000 1.053 354 I CA -0.811 60.541 61.300 0.086 0.000 1.050 354 I CB 2.484 40.546 38.000 0.103 0.000 1.239 354 I HN 0.248 nan 8.210 nan 0.000 0.439 355 S N 3.506 119.233 115.700 0.045 0.000 2.454 355 S HA 0.743 5.213 4.470 0.000 0.000 0.306 355 S C -0.743 173.946 174.600 0.149 0.000 1.100 355 S CA -0.526 57.686 58.200 0.020 0.000 1.087 355 S CB 0.929 64.040 63.200 -0.149 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 -0.333 175.595 175.800 0.212 0.000 1.069 356 F CA -0.952 57.169 58.000 0.201 0.000 0.931 356 F CB 1.399 40.370 39.000 -0.049 0.000 1.260 356 F HN 0.415 nan 8.300 nan 0.000 0.465 357 S N 1.263 117.102 115.700 0.231 0.000 2.502 357 S HA 0.748 5.218 4.470 0.000 0.000 0.304 357 S C -0.994 173.613 174.600 0.011 0.000 1.097 357 S CA -0.184 57.957 58.200 -0.098 0.000 1.045 357 S CB 1.448 64.332 63.200 -0.527 0.000 1.019 357 S HN 1.097 nan 8.310 nan 0.000 0.481 358 T N 2.187 116.754 114.554 0.022 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 62.315 62.100 0.041 0.000 1.019 358 T CB 1.285 70.197 68.868 0.073 0.000 1.264 358 T HN 0.717 nan 8.240 nan 0.000 0.497 359 A N 2.392 125.223 122.820 0.019 0.000 2.252 359 A HA 0.501 4.821 4.320 0.000 0.000 0.213 359 A C 0.341 177.841 177.584 -0.141 0.000 1.188 359 A CA 0.074 52.105 52.037 -0.010 0.000 0.863 359 A CB -0.132 18.854 19.000 -0.023 0.000 0.893 359 A HN 0.546 nan 8.150 nan 0.000 0.495 360 L N -0.072 121.097 121.223 -0.091 0.000 2.367 360 L HA 0.362 4.702 4.340 0.000 0.000 0.275 360 L C 1.572 178.341 176.870 -0.168 0.000 1.129 360 L CA 0.534 55.299 54.840 -0.124 0.000 0.839 360 L CB 1.185 43.229 42.059 -0.026 0.000 1.133 360 L HN 0.264 nan 8.230 nan 0.000 0.453 361 A N 1.928 124.593 122.820 -0.258 0.000 1.970 361 A HA 0.039 4.359 4.320 0.000 0.000 0.216 361 A C 0.992 178.561 177.584 -0.023 0.000 1.170 361 A CA 0.773 52.718 52.037 -0.153 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 0.372 116.065 115.700 -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 58.046 58.200 0.028 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 0.485 4.805 4.320 0.000 0.000 0.316 363 A C 0.095 177.802 177.584 0.205 0.000 1.359 363 A CA -0.573 51.565 52.037 0.169 0.000 0.956 363 A CB 0.303 19.436 19.000 0.221 0.000 1.155 363 A HN 0.654 nan 8.150 nan 0.000 0.544 364 E N 2.512 122.801 120.200 0.150 0.000 2.114 364 E HA 0.506 4.856 4.350 0.000 0.000 0.266 364 E C -1.361 175.255 176.600 0.027 0.000 0.896 364 E CA -0.202 56.218 56.400 0.034 0.000 0.750 364 E CB 1.271 31.071 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 -0.406 0.000 2.613 365 F HA 0.626 5.153 4.527 0.000 0.000 0.314 365 F C -0.638 174.936 175.800 -0.377 0.000 1.075 365 F CA -1.456 56.355 58.000 -0.316 0.000 0.945 365 F CB 1.144 39.983 39.000 -0.268 0.000 1.310 365 F HN 0.029 nan 8.300 nan 0.000 0.467 366 R N 1.507 121.982 120.500 -0.042 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 55.023 56.100 -0.051 0.000 0.867 366 R CB 2.177 32.504 30.300 0.046 0.000 1.124 366 R HN 0.619 nan 8.270 nan 0.000 0.450 367 V N 3.280 123.184 119.914 -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 61.645 62.300 0.034 0.000 0.850 367 V CB 1.445 33.283 31.823 0.024 0.000 0.987 367 V HN 0.693 nan 8.190 nan 0.000 0.436 368 Q N 3.888 123.728 119.800 0.067 0.000 2.390 368 Q HA 0.499 4.839 4.340 0.000 0.000 0.249 368 Q C -1.337 174.689 176.000 0.044 0.000 0.996 368 Q CA -0.359 55.481 55.803 0.062 0.000 0.899 368 Q CB 1.514 30.308 28.738 0.093 0.000 1.216 368 Q HN 0.651 nan 8.270 nan 0.000 0.465 369 V N 4.877 124.792 119.914 0.003 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 -0.552 61.725 62.300 -0.039 0.000 0.838 369 V CB 0.135 31.901 31.823 -0.094 0.000 0.999 369 V HN 1.160 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 1.220 57.530 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 0.883 nan 8.230 nan 0.000 1.086 371 S N 0.094 115.788 115.700 -0.010 0.000 2.593 371 S HA 0.256 4.726 4.470 0.000 0.000 0.236 371 S C -0.164 174.438 174.600 0.004 0.000 0.991 371 S CA 0.493 58.693 58.200 -0.001 0.000 0.963 371 S CB 0.555 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 2.223 116.778 114.554 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 61.534 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 1.247 121.059 119.800 0.021 0.000 2.230 373 Q HA 0.700 5.040 4.340 0.000 0.000 0.253 373 Q C -1.071 174.941 176.000 0.020 0.000 0.919 373 Q CA -0.763 55.055 55.803 0.025 0.000 0.908 373 Q CB 2.389 31.149 28.738 0.037 0.000 1.245 373 Q HN 0.443 nan 8.270 nan 0.000 0.437 374 V N 2.450 122.367 119.914 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 -0.051 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 -0.013 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 -0.121 0.000 2.580 375 H HA 0.534 5.090 4.556 0.000 0.000 0.322 375 H C -0.571 174.583 175.328 -0.289 0.000 1.082 375 H CA 0.110 56.047 56.048 -0.186 0.000 1.383 375 H CB 0.786 30.474 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 -0.001 173.557 174.090 -0.887 0.000 1.276 376 c CA -0.689 55.063 56.329 -0.961 0.000 1.543 376 c CB -0.088 41.483 42.510 -1.565 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 0.522 19.531 19.000 0.016 0.000 1.175 377 A HN 1.267 nan 8.150 nan 0.000 0.512 378 A N 2.370 125.217 122.820 0.045 0.000 2.374 378 A HA 0.664 4.984 4.320 0.000 0.000 0.305 378 A C -0.501 177.153 177.584 0.118 0.000 1.053 378 A CA -0.454 51.678 52.037 0.159 0.000 0.726 378 A CB 0.914 20.147 19.000 0.387 0.000 1.229 378 A HN 0.816 nan 8.150 nan 0.000 0.431 379 E N 2.220 122.455 120.200 0.058 0.000 2.035 379 E HA 0.416 4.766 4.350 0.000 0.000 0.271 379 E C -1.062 175.414 176.600 -0.206 0.000 0.953 379 E CA -0.384 55.985 56.400 -0.051 0.000 0.777 379 E CB 0.396 30.067 29.700 -0.047 0.000 1.104 379 E HN 0.689 nan 8.360 nan 0.000 0.408 380 c N 5.123 123.652 118.600 -0.119 0.000 2.330 380 c HA 0.426 4.996 4.570 0.000 0.000 0.344 380 c C 0.109 174.136 174.090 -0.106 0.000 1.273 380 c CA -0.879 55.397 56.329 -0.088 0.000 1.879 380 c CB -0.079 42.517 42.510 0.144 0.000 2.376 380 c HN 0.705 nan 8.230 nan 0.000 0.534 381 H N 1.783 120.905 119.070 0.085 0.000 2.496 381 H HA 0.374 4.930 4.556 0.000 0.000 0.342 381 H C -2.337 172.777 175.328 -0.357 0.000 1.170 381 H CA -1.882 54.155 56.048 -0.018 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 0.064 nan 4.420 nan 0.000 0.271 382 P C -2.121 175.009 177.300 -0.283 0.000 1.218 382 P CA -0.957 61.877 63.100 -0.443 0.000 0.780 382 P CB 0.214 31.866 31.700 -0.080 0.000 0.901 383 P HA 0.161 nan 4.420 nan 0.000 0.323 383 P C 0.815 178.068 177.300 -0.079 0.000 1.309 383 P CA -0.221 62.794 63.100 -0.142 0.000 0.739 383 P CB 0.436 32.066 31.700 -0.117 0.000 1.454 384 K N -0.118 120.253 120.400 -0.048 0.000 2.037 384 K HA -0.197 4.123 4.320 0.000 0.000 0.229 384 K C 0.647 177.233 176.600 -0.024 0.000 1.040 384 K CA 2.395 58.665 56.287 -0.028 0.000 0.981 384 K CB -1.262 31.228 32.500 -0.016 0.000 0.749 384 K HN 0.760 nan 8.250 nan 0.000 0.451 385 D N -4.007 116.374 120.400 -0.031 0.000 2.879 385 D HA 0.155 4.795 4.640 0.000 0.000 0.346 385 D C 0.167 176.461 176.300 -0.010 0.000 1.390 385 D CA -0.665 53.333 54.000 -0.005 0.000 0.838 385 D CB 0.307 41.124 40.800 0.028 0.000 1.416 385 D HN 0.006 nan 8.370 nan 0.000 0.493 386 H N -0.482 118.590 119.070 0.003 0.000 1.891 386 H HA 0.220 4.776 4.556 0.000 0.000 0.317 386 H C 0.666 175.974 175.328 -0.034 0.000 1.932 386 H CA 0.332 56.383 56.048 0.004 0.000 1.369 386 H CB 0.119 29.886 29.762 0.007 0.000 1.690 386 H HN 0.324 nan 8.280 nan 0.000 0.527 387 I N 0.165 120.844 120.570 0.182 0.000 3.378 387 I HA -0.316 3.854 4.170 0.000 0.000 0.126 387 I C 0.164 176.238 176.117 -0.071 0.000 0.955 387 I CA 0.834 62.149 61.300 0.024 0.000 2.755 387 I CB -1.296 36.707 38.000 0.006 0.000 1.039 387 I HN 0.140 nan 8.210 nan 0.000 0.345 388 V N 5.491 125.303 119.914 -0.170 0.000 2.823 388 V HA 0.425 4.545 4.120 0.000 0.000 0.312 388 V C 0.496 176.384 176.094 -0.344 0.000 1.072 388 V CA -0.362 61.721 62.300 -0.362 0.000 0.937 388 V CB 2.198 33.656 31.823 -0.607 0.000 1.013 388 V HN 0.954 nan 8.190 nan 0.000 0.430 389 N N 2.122 120.614 118.700 -0.346 0.000 2.279 389 N HA 0.185 4.925 4.740 0.000 0.000 0.226 389 N C -0.701 174.782 175.510 -0.045 0.000 1.126 389 N CA -0.213 52.753 53.050 -0.140 0.000 0.846 389 N CB 0.023 38.493 38.487 -0.028 0.000 1.050 389 N HN 0.585 nan 8.380 nan 0.000 0.502 390 Y N -2.998 117.271 120.300 -0.053 0.000 2.553 390 Y HA 0.831 5.381 4.550 0.000 0.000 0.347 390 Y C -2.984 172.871 175.900 -0.075 0.000 1.019 390 Y CA -2.844 55.214 58.100 -0.070 0.000 1.032 390 Y CB 0.596 38.997 38.460 -0.098 0.000 1.284 390 Y HN -0.197 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 63.122 63.100 0.037 0.000 0.800 391 P CB 0.000 31.710 31.700 0.016 0.000 0.726