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 1pok_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDYTAAGFT LLQGAHLYAP EDRGICDVLV ANGKIIAVAS NIPSDIVPNC DATA SEQUENCE TVVDLSGQIL CPGFIDQHVH LIGGGGEAGP TTRTPEVALS RLTEAGVTSV DATA SEQUENCE VGLLGTDSIS RHPESLLAKT RALNEEGISA WMLTGAYHVP SRTITGSVEK DATA SEQUENCE DVAIIDRVIG VXCAISDHRS AAPDVYHLAN MAAESRVGGL LGGKPGVTVF DATA SEQUENCE HMGDSKKALQ PIYDLLENCD VPISKLLPTH VNRNVPLFEQ ALEFARKGGT DATA SEQUENCE IDITSSIDEP VAPAEGIARA VQAGIPLARV TLSSDGNGSX XXXXXXXXXX DATA SEQUENCE XXXVAGFETL LETVQVLVKD YDFSISDALR PLTSSVAGFL NLTGKGEILP DATA SEQUENCE GNDADLLVMT PELRIEQVYA RGKLMVKDGK ACVKGTFE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 I N 0.983 121.614 120.570 0.102 0.000 2.577 2 I HA 0.376 4.546 4.170 0.000 0.000 0.305 2 I C -0.675 175.401 176.117 -0.068 0.000 0.986 2 I CA -0.380 60.893 61.300 -0.045 0.000 1.189 2 I CB 1.479 39.377 38.000 -0.171 0.000 1.355 2 I HN 0.606 nan 8.210 nan 0.000 0.476 3 D N 3.836 124.113 120.400 -0.205 0.000 2.317 3 D HA 0.190 4.830 4.640 0.000 0.000 0.234 3 D C -0.425 175.748 176.300 -0.213 0.000 1.112 3 D CA 0.087 54.027 54.000 -0.100 0.000 0.840 3 D CB 0.630 41.391 40.800 -0.064 0.000 1.078 3 D HN 0.292 nan 8.370 nan 0.000 0.486 4 Y N 0.606 120.943 120.300 0.061 0.000 2.500 4 Y HA 0.046 4.596 4.550 0.000 0.000 0.246 4 Y C 2.294 178.235 175.900 0.068 0.000 1.146 4 Y CA -0.072 58.083 58.100 0.092 0.000 1.230 4 Y CB 0.215 38.783 38.460 0.179 0.000 1.214 4 Y HN 0.371 nan 8.280 nan 0.000 0.526 5 T N -2.643 112.016 114.554 0.176 0.000 3.077 5 T HA -0.119 4.231 4.350 0.000 0.000 0.269 5 T C 2.042 176.745 174.700 0.006 0.000 1.146 5 T CA 0.921 63.077 62.100 0.093 0.000 1.091 5 T CB -0.201 68.709 68.868 0.071 0.000 0.892 5 T HN 0.319 nan 8.240 nan 0.000 0.533 6 A N 1.446 124.260 122.820 -0.009 0.000 1.972 6 A HA 0.389 4.709 4.320 0.000 0.000 0.219 6 A C 2.677 180.187 177.584 -0.123 0.000 1.169 6 A CA 1.338 53.343 52.037 -0.053 0.000 0.635 6 A CB -1.094 17.878 19.000 -0.047 0.000 0.810 6 A HN 0.751 nan 8.150 nan 0.000 0.446 7 A N -1.090 121.601 122.820 -0.214 0.000 2.167 7 A HA 0.389 4.709 4.320 0.000 0.000 0.214 7 A C 1.735 179.002 177.584 -0.529 0.000 1.151 7 A CA 1.057 52.796 52.037 -0.496 0.000 0.735 7 A CB -1.154 17.245 19.000 -1.001 0.000 0.802 7 A HN 1.839 nan 8.150 nan 0.000 0.467 8 G N -0.480 108.153 108.800 -0.280 0.000 2.386 8 G HA2 -0.272 3.688 3.960 0.000 0.000 0.295 8 G HA3 -0.272 3.688 3.960 0.000 0.000 0.295 8 G C -0.124 174.703 174.900 -0.122 0.000 0.979 8 G CA 0.090 45.109 45.100 -0.135 0.000 1.193 8 G HN 0.379 nan 8.290 nan 0.000 0.508 9 F N 0.515 120.482 119.950 0.029 0.000 2.504 9 F HA 0.423 4.950 4.527 0.000 0.000 0.369 9 F C 1.221 177.026 175.800 0.008 0.000 1.082 9 F CA 0.467 58.474 58.000 0.012 0.000 1.216 9 F CB 1.152 40.153 39.000 0.002 0.000 1.108 9 F HN 0.105 nan 8.300 nan 0.000 0.554 10 T N 5.059 119.734 114.554 0.203 0.000 2.921 10 T HA 0.454 4.804 4.350 0.000 0.000 0.297 10 T C -1.413 173.311 174.700 0.041 0.000 1.013 10 T CA -0.583 61.575 62.100 0.096 0.000 0.990 10 T CB 1.677 70.580 68.868 0.059 0.000 1.023 10 T HN 0.349 nan 8.240 nan 0.000 0.447 11 L N 4.332 125.563 121.223 0.013 0.000 2.342 11 L HA 0.591 4.931 4.340 0.000 0.000 0.276 11 L C -1.287 175.561 176.870 -0.037 0.000 0.997 11 L CA -0.576 54.254 54.840 -0.017 0.000 0.838 11 L CB 0.687 42.737 42.059 -0.015 0.000 1.224 11 L HN 0.607 nan 8.230 nan 0.000 0.416 12 L N 6.035 127.215 121.223 -0.071 0.000 2.282 12 L HA 0.423 4.763 4.340 0.000 0.000 0.287 12 L C -0.029 176.820 176.870 -0.035 0.000 1.075 12 L CA -0.320 54.477 54.840 -0.072 0.000 0.839 12 L CB 0.369 42.348 42.059 -0.134 0.000 1.219 12 L HN 0.665 nan 8.230 nan 0.000 0.434 13 Q N 1.360 121.151 119.800 -0.016 0.000 2.301 13 Q HA 0.688 5.028 4.340 0.000 0.000 0.267 13 Q C 0.584 176.585 176.000 0.001 0.000 1.035 13 Q CA -0.573 55.225 55.803 -0.009 0.000 0.856 13 Q CB 2.029 30.759 28.738 -0.012 0.000 1.337 13 Q HN 0.619 nan 8.270 nan 0.000 0.450 14 G N -0.002 108.797 108.800 -0.001 0.000 2.221 14 G HA2 -0.148 3.812 3.960 0.000 0.000 0.265 14 G HA3 -0.148 3.812 3.960 0.000 0.000 0.265 14 G C -0.028 174.884 174.900 0.019 0.000 1.041 14 G CA 0.158 45.260 45.100 0.002 0.000 0.807 14 G HN 1.017 nan 8.290 nan 0.000 0.502 15 A N -0.850 121.989 122.820 0.033 0.000 2.311 15 A HA 0.769 5.089 4.320 0.000 0.000 0.334 15 A C -0.003 177.649 177.584 0.113 0.000 1.139 15 A CA -0.314 51.768 52.037 0.076 0.000 0.830 15 A CB 0.800 19.846 19.000 0.077 0.000 1.234 15 A HN 0.774 nan 8.150 nan 0.000 0.483 16 H N 2.235 121.332 119.070 0.044 0.000 3.109 16 H HA 0.218 4.774 4.556 0.000 0.000 0.266 16 H C -0.353 174.971 175.328 -0.006 0.000 1.334 16 H CA -0.615 55.434 56.048 0.002 0.000 1.456 16 H CB 0.195 30.008 29.762 0.085 0.000 1.587 16 H HN 0.501 nan 8.280 nan 0.000 0.500 17 L N 6.411 127.690 121.223 0.093 0.000 2.418 17 L HA 0.057 4.397 4.340 0.000 0.000 0.274 17 L C -1.278 175.508 176.870 -0.141 0.000 1.135 17 L CA 0.304 55.160 54.840 0.027 0.000 0.870 17 L CB -0.440 41.631 42.059 0.019 0.000 1.154 17 L HN 0.671 nan 8.230 nan 0.000 0.462 18 Y N 3.939 124.240 120.300 0.000 0.000 2.345 18 Y HA 0.437 4.987 4.550 0.000 0.000 0.331 18 Y C 0.659 176.570 175.900 0.017 0.000 0.959 18 Y CA -0.612 57.483 58.100 -0.010 0.000 1.204 18 Y CB 1.808 40.245 38.460 -0.039 0.000 1.135 18 Y HN 0.668 nan 8.280 nan 0.000 0.477 19 A N 4.831 127.727 122.820 0.128 0.000 2.545 19 A HA 0.270 4.590 4.320 0.000 0.000 0.277 19 A C -1.646 175.993 177.584 0.091 0.000 1.301 19 A CA -0.707 51.388 52.037 0.096 0.000 0.935 19 A CB -0.335 18.700 19.000 0.057 0.000 1.093 19 A HN 0.499 nan 8.150 nan 0.000 0.519 20 P HA -0.069 nan 4.420 nan 0.000 0.224 20 P C 0.034 177.436 177.300 0.169 0.000 1.157 20 P CA 0.393 63.585 63.100 0.153 0.000 0.799 20 P CB -0.164 31.612 31.700 0.127 0.000 0.809 21 E N 2.317 122.582 120.200 0.109 0.000 2.729 21 E HA -0.116 4.234 4.350 0.000 0.000 0.246 21 E C -0.304 176.326 176.600 0.052 0.000 0.984 21 E CA 0.223 56.674 56.400 0.086 0.000 0.951 21 E CB -0.462 29.272 29.700 0.056 0.000 0.914 21 E HN 0.092 nan 8.360 nan 0.000 0.509 22 D N 3.962 124.391 120.400 0.049 0.000 2.536 22 D HA -0.094 4.546 4.640 0.000 0.000 0.260 22 D C -0.136 176.098 176.300 -0.110 0.000 1.270 22 D CA 0.435 54.361 54.000 -0.123 0.000 0.934 22 D CB 0.345 41.114 40.800 -0.052 0.000 1.129 22 D HN 0.323 nan 8.370 nan 0.000 0.533 23 R N 2.246 122.653 120.500 -0.154 0.000 2.740 23 R HA 0.670 5.010 4.340 0.000 0.000 0.223 23 R C 1.068 177.335 176.300 -0.055 0.000 1.362 23 R CA -0.730 55.327 56.100 -0.071 0.000 1.069 23 R CB 0.439 30.710 30.300 -0.047 0.000 1.739 23 R HN 0.493 nan 8.270 nan 0.000 0.533 24 G N 0.408 109.188 108.800 -0.035 0.000 3.227 24 G HA2 0.233 4.193 3.960 0.000 0.000 0.171 24 G HA3 0.233 4.193 3.960 0.000 0.000 0.171 24 G C -0.235 174.627 174.900 -0.064 0.000 1.463 24 G CA -0.480 44.582 45.100 -0.062 0.000 1.016 24 G HN 0.253 nan 8.290 nan 0.000 0.594 25 I N 1.288 121.789 120.570 -0.115 0.000 2.256 25 I HA 0.295 4.465 4.170 0.000 0.000 0.294 25 I C -0.044 176.051 176.117 -0.037 0.000 1.127 25 I CA -0.799 60.453 61.300 -0.080 0.000 1.247 25 I CB -0.475 37.466 38.000 -0.099 0.000 1.460 25 I HN 0.057 nan 8.210 nan 0.000 0.511 26 C N 5.234 124.526 119.300 -0.013 0.000 2.399 26 C HA 0.551 5.011 4.460 0.000 0.000 0.348 26 C C 0.186 175.172 174.990 -0.008 0.000 1.183 26 C CA -0.228 58.783 59.018 -0.012 0.000 2.023 26 C CB 1.538 29.272 27.740 -0.010 0.000 2.361 26 C HN 0.676 nan 8.230 nan 0.000 0.521 27 D N 0.955 121.347 120.400 -0.014 0.000 2.198 27 D HA 0.623 5.263 4.640 0.000 0.000 0.247 27 D C -1.055 175.233 176.300 -0.020 0.000 1.010 27 D CA 0.029 54.019 54.000 -0.017 0.000 0.880 27 D CB 1.788 42.576 40.800 -0.021 0.000 1.209 27 D HN 0.282 nan 8.370 nan 0.000 0.451 28 V N 2.429 122.326 119.914 -0.029 0.000 2.447 28 V HA 0.251 4.371 4.120 0.000 0.000 0.292 28 V C -0.377 175.696 176.094 -0.034 0.000 1.021 28 V CA -0.774 61.507 62.300 -0.032 0.000 0.850 28 V CB 1.591 33.387 31.823 -0.045 0.000 1.005 28 V HN 0.409 nan 8.190 nan 0.000 0.426 29 L N 5.598 126.813 121.223 -0.013 0.000 2.290 29 L HA 0.602 4.942 4.340 0.000 0.000 0.284 29 L C -0.674 176.216 176.870 0.034 0.000 1.078 29 L CA -0.221 54.624 54.840 0.010 0.000 0.815 29 L CB 1.604 43.670 42.059 0.012 0.000 1.162 29 L HN 0.433 nan 8.230 nan 0.000 0.435 30 V N 3.942 123.886 119.914 0.050 0.000 2.581 30 V HA 0.795 4.915 4.120 0.000 0.000 0.303 30 V C -0.110 176.054 176.094 0.116 0.000 1.041 30 V CA -0.578 61.752 62.300 0.049 0.000 0.907 30 V CB 1.645 33.458 31.823 -0.016 0.000 0.994 30 V HN 0.865 nan 8.190 nan 0.000 0.442 31 A N 3.029 125.887 122.820 0.063 0.000 2.459 31 A HA 0.673 4.994 4.320 0.000 0.000 0.296 31 A C 0.056 177.587 177.584 -0.088 0.000 1.039 31 A CA -0.604 51.408 52.037 -0.041 0.000 0.698 31 A CB 0.627 19.673 19.000 0.077 0.000 1.261 31 A HN 1.007 nan 8.150 nan 0.000 0.405 32 N N 1.107 119.711 118.700 -0.160 0.000 2.714 32 N HA -0.202 4.538 4.740 0.000 0.000 0.252 32 N C 0.974 176.457 175.510 -0.046 0.000 1.014 32 N CA 1.626 54.614 53.050 -0.104 0.000 0.735 32 N CB -0.653 37.777 38.487 -0.096 0.000 0.924 32 N HN 2.244 nan 8.380 nan 0.000 0.540 33 G N -1.160 107.624 108.800 -0.028 0.000 2.166 33 G HA2 -0.364 3.596 3.960 0.000 0.000 0.260 33 G HA3 -0.364 3.596 3.960 0.000 0.000 0.260 33 G C -0.164 174.742 174.900 0.009 0.000 0.986 33 G CA 0.844 45.944 45.100 -0.000 0.000 0.683 33 G HN 0.379 nan 8.290 nan 0.000 0.527 34 K N -0.130 120.273 120.400 0.005 0.000 2.316 34 K HA 0.546 4.866 4.320 0.000 0.000 0.251 34 K C 0.195 176.807 176.600 0.021 0.000 0.934 34 K CA -1.072 55.225 56.287 0.017 0.000 0.802 34 K CB 2.032 34.543 32.500 0.018 0.000 1.171 34 K HN 0.161 nan 8.250 nan 0.000 0.426 35 I N 4.461 125.044 120.570 0.021 0.000 2.329 35 I HA 0.062 4.232 4.170 0.000 0.000 0.295 35 I C 1.548 177.682 176.117 0.028 0.000 1.109 35 I CA 0.039 61.349 61.300 0.018 0.000 1.297 35 I CB -0.018 37.989 38.000 0.012 0.000 1.433 35 I HN 0.575 nan 8.210 nan 0.000 0.509 36 I N 3.104 123.699 120.570 0.040 0.000 3.883 36 I HA 0.553 4.723 4.170 0.000 0.000 0.326 36 I C 0.594 176.731 176.117 0.033 0.000 1.283 36 I CA -0.039 61.289 61.300 0.047 0.000 1.161 36 I CB 0.214 38.262 38.000 0.080 0.000 1.012 36 I HN 0.480 nan 8.210 nan 0.000 0.421 37 A N 0.678 123.510 122.820 0.021 0.000 2.547 37 A HA 0.687 5.007 4.320 0.000 0.000 0.298 37 A C -1.161 176.424 177.584 0.001 0.000 1.062 37 A CA -0.415 51.627 52.037 0.009 0.000 0.748 37 A CB 1.480 20.482 19.000 0.003 0.000 1.288 37 A HN 0.031 nan 8.150 nan 0.000 0.396 38 V N 0.694 120.608 119.914 -0.001 0.000 2.568 38 V HA 0.772 4.892 4.120 0.000 0.000 0.276 38 V C -0.055 176.036 176.094 -0.006 0.000 1.002 38 V CA 0.208 62.506 62.300 -0.003 0.000 0.879 38 V CB 0.806 32.630 31.823 0.001 0.000 1.040 38 V HN 2.052 nan 8.190 nan 0.000 0.457 39 A N 2.283 125.097 122.820 -0.010 0.000 2.512 39 A HA 0.745 5.065 4.320 0.000 0.000 0.294 39 A C -0.243 177.331 177.584 -0.017 0.000 1.054 39 A CA -0.361 51.668 52.037 -0.013 0.000 0.756 39 A CB 1.767 20.760 19.000 -0.012 0.000 1.293 39 A HN 0.797 nan 8.150 nan 0.000 0.395 40 S N 2.649 118.338 115.700 -0.018 0.000 2.573 40 S HA 0.184 4.654 4.470 0.000 0.000 0.297 40 S C 0.562 175.149 174.600 -0.023 0.000 1.280 40 S CA 0.697 58.884 58.200 -0.022 0.000 1.061 40 S CB -0.488 62.697 63.200 -0.025 0.000 0.812 40 S HN 1.073 nan 8.310 nan 0.000 0.500 41 N N 2.120 120.806 118.700 -0.023 0.000 2.525 41 N HA -0.150 4.590 4.740 0.000 0.000 0.283 41 N C -1.002 174.492 175.510 -0.026 0.000 1.259 41 N CA 0.833 53.869 53.050 -0.024 0.000 0.689 41 N CB -1.089 37.384 38.487 -0.024 0.000 0.899 41 N HN 0.641 nan 8.380 nan 0.000 0.541 42 I N 1.692 122.244 120.570 -0.029 0.000 2.460 42 I HA 0.343 4.513 4.170 0.000 0.000 0.298 42 I C -1.791 174.302 176.117 -0.041 0.000 0.989 42 I CA -2.084 59.195 61.300 -0.035 0.000 1.173 42 I CB 1.389 39.368 38.000 -0.036 0.000 1.338 42 I HN -0.012 nan 8.210 nan 0.000 0.456 43 P HA 0.068 nan 4.420 nan 0.000 0.264 43 P C 0.102 177.364 177.300 -0.064 0.000 1.193 43 P CA 0.135 63.202 63.100 -0.055 0.000 0.763 43 P CB 0.564 32.226 31.700 -0.063 0.000 0.810 44 S N 1.267 116.935 115.700 -0.054 0.000 2.607 44 S HA -0.063 4.407 4.470 0.000 0.000 0.224 44 S C 0.857 175.414 174.600 -0.072 0.000 0.969 44 S CA 0.708 58.876 58.200 -0.053 0.000 0.927 44 S CB -0.420 62.759 63.200 -0.035 0.000 0.772 44 S HN 0.652 nan 8.310 nan 0.000 0.533 45 D N -0.330 120.018 120.400 -0.087 0.000 2.539 45 D HA 0.102 4.742 4.640 0.000 0.000 0.232 45 D C 1.280 177.493 176.300 -0.146 0.000 1.256 45 D CA -0.318 53.617 54.000 -0.110 0.000 0.810 45 D CB -0.456 40.293 40.800 -0.085 0.000 1.090 45 D HN 0.260 nan 8.370 nan 0.000 0.519 46 I N 1.922 122.405 120.570 -0.146 0.000 2.248 46 I HA -0.181 3.989 4.170 0.000 0.000 0.248 46 I C 0.404 176.371 176.117 -0.250 0.000 1.107 46 I CA 1.176 62.379 61.300 -0.163 0.000 1.373 46 I CB 0.020 37.938 38.000 -0.137 0.000 1.055 46 I HN 0.064 nan 8.210 nan 0.000 0.418 47 V N -2.610 117.085 119.914 -0.366 0.000 2.864 47 V HA 0.552 4.672 4.120 0.000 0.000 0.314 47 V C -1.626 174.149 176.094 -0.531 0.000 1.073 47 V CA -1.626 60.302 62.300 -0.620 0.000 0.956 47 V CB 0.611 31.691 31.823 -1.239 0.000 1.023 47 V HN -0.016 nan 8.190 nan 0.000 0.435 48 P HA -0.160 nan 4.420 nan 0.000 0.213 48 P C 0.090 177.279 177.300 -0.185 0.000 1.149 48 P CA 0.679 63.525 63.100 -0.423 0.000 0.829 48 P CB -0.106 31.100 31.700 -0.824 0.000 0.548 49 N N -0.080 118.618 118.700 -0.004 0.000 2.394 49 N HA 0.048 4.788 4.740 0.000 0.000 0.288 49 N C -0.240 175.380 175.510 0.184 0.000 1.272 49 N CA 0.322 53.444 53.050 0.120 0.000 1.004 49 N CB -0.924 37.686 38.487 0.206 0.000 1.393 49 N HN 0.240 nan 8.380 nan 0.000 0.488 50 C N 2.781 122.124 119.300 0.072 0.000 2.281 50 C HA 0.261 4.721 4.460 0.000 0.000 0.323 50 C C 0.581 175.616 174.990 0.074 0.000 1.270 50 C CA -0.553 58.520 59.018 0.092 0.000 1.559 50 C CB -0.524 27.196 27.740 -0.033 0.000 2.239 50 C HN 0.542 nan 8.230 nan 0.000 0.488 51 T N 5.697 120.312 114.554 0.103 0.000 2.775 51 T HA 0.145 4.495 4.350 0.000 0.000 0.281 51 T C 0.109 174.844 174.700 0.059 0.000 0.908 51 T CA 0.359 62.505 62.100 0.077 0.000 1.123 51 T CB 0.109 69.032 68.868 0.092 0.000 0.879 51 T HN 0.705 nan 8.240 nan 0.000 0.547 52 V N 5.644 125.581 119.914 0.037 0.000 2.498 52 V HA 0.572 4.692 4.120 0.000 0.000 0.279 52 V C -0.189 175.924 176.094 0.031 0.000 1.048 52 V CA -0.308 62.005 62.300 0.022 0.000 0.967 52 V CB 1.400 33.226 31.823 0.006 0.000 0.988 52 V HN 0.603 nan 8.190 nan 0.000 0.473 53 V N 6.036 125.967 119.914 0.028 0.000 2.531 53 V HA 0.507 4.627 4.120 0.000 0.000 0.301 53 V C -0.601 175.510 176.094 0.029 0.000 1.034 53 V CA -0.678 61.647 62.300 0.041 0.000 0.865 53 V CB 2.033 33.901 31.823 0.075 0.000 0.995 53 V HN 1.072 nan 8.190 nan 0.000 0.424 54 D N 5.410 125.828 120.400 0.030 0.000 2.352 54 D HA 0.266 4.906 4.640 0.000 0.000 0.245 54 D C 0.487 176.807 176.300 0.033 0.000 1.224 54 D CA 0.133 54.147 54.000 0.024 0.000 0.879 54 D CB 0.732 41.544 40.800 0.021 0.000 1.057 54 D HN 0.567 nan 8.370 nan 0.000 0.491 55 L N 2.778 124.020 121.223 0.032 0.000 2.872 55 L HA 0.213 4.553 4.340 0.000 0.000 0.245 55 L C 0.333 177.229 176.870 0.043 0.000 1.211 55 L CA -0.399 54.467 54.840 0.043 0.000 1.013 55 L CB 0.070 42.156 42.059 0.046 0.000 1.326 55 L HN 0.273 nan 8.230 nan 0.000 0.525 56 S N 0.875 116.594 115.700 0.032 0.000 2.575 56 S HA 0.215 4.685 4.470 0.000 0.000 0.295 56 S C 1.309 175.933 174.600 0.039 0.000 1.267 56 S CA 0.872 59.089 58.200 0.028 0.000 1.074 56 S CB 0.632 63.843 63.200 0.018 0.000 0.829 56 S HN 0.727 nan 8.310 nan 0.000 0.497 57 G N 2.371 111.200 108.800 0.047 0.000 2.176 57 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 57 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 57 G C -0.116 174.835 174.900 0.085 0.000 0.979 57 G CA -0.201 44.935 45.100 0.060 0.000 0.641 57 G HN 0.591 nan 8.290 nan 0.000 0.530 58 Q N -0.223 119.631 119.800 0.091 0.000 2.241 58 Q HA 0.736 5.076 4.340 0.000 0.000 0.262 58 Q C 0.476 176.563 176.000 0.145 0.000 1.014 58 Q CA -0.746 55.118 55.803 0.101 0.000 0.885 58 Q CB 1.650 30.436 28.738 0.079 0.000 1.311 58 Q HN 0.426 nan 8.270 nan 0.000 0.461 59 I N 1.303 121.957 120.570 0.140 0.000 2.428 59 I HA 0.306 4.476 4.170 0.000 0.000 0.296 59 I C -0.528 175.674 176.117 0.142 0.000 0.985 59 I CA -0.919 60.492 61.300 0.186 0.000 1.260 59 I CB 1.166 39.233 38.000 0.113 0.000 1.389 59 I HN 0.282 nan 8.210 nan 0.000 0.484 60 L N 7.900 129.231 121.223 0.180 0.000 2.404 60 L HA 0.566 4.906 4.340 0.000 0.000 0.272 60 L C -0.504 176.448 176.870 0.137 0.000 0.980 60 L CA -0.102 54.807 54.840 0.115 0.000 0.836 60 L CB 1.063 43.169 42.059 0.078 0.000 1.238 60 L HN 0.879 nan 8.230 nan 0.000 0.408 61 C N 2.926 122.277 119.300 0.085 0.000 3.213 61 C HA 0.861 5.321 4.460 0.000 0.000 0.319 61 C C -2.642 172.373 174.990 0.042 0.000 1.386 61 C CA -1.951 57.121 59.018 0.091 0.000 1.494 61 C CB 2.030 29.821 27.740 0.085 0.000 1.905 61 C HN 0.724 nan 8.230 nan 0.000 0.456 62 P HA 0.339 nan 4.420 nan 0.000 0.275 62 P C 0.294 177.597 177.300 0.005 0.000 1.228 62 P CA 0.912 64.042 63.100 0.051 0.000 0.786 62 P CB 0.518 32.270 31.700 0.087 0.000 0.927 63 G N 2.047 110.835 108.800 -0.020 0.000 2.594 63 G HA2 0.255 4.215 3.960 0.000 0.000 0.243 63 G HA3 0.255 4.215 3.960 0.000 0.000 0.243 63 G C -0.428 174.494 174.900 0.037 0.000 1.229 63 G CA -0.379 44.652 45.100 -0.115 0.000 0.843 63 G HN 0.255 nan 8.290 nan 0.000 0.578 64 F N -0.445 119.530 119.950 0.042 0.000 2.418 64 F HA 0.382 4.909 4.527 0.000 0.000 0.341 64 F C 0.932 176.767 175.800 0.059 0.000 1.120 64 F CA -1.053 56.973 58.000 0.043 0.000 1.232 64 F CB 0.814 39.837 39.000 0.038 0.000 1.175 64 F HN 0.088 nan 8.300 nan 0.000 0.569 65 I N 2.666 123.403 120.570 0.277 0.000 2.354 65 I HA 0.151 4.322 4.170 0.000 0.000 0.286 65 I C -0.633 175.584 176.117 0.166 0.000 1.007 65 I CA -0.569 60.851 61.300 0.200 0.000 1.167 65 I CB 1.211 39.306 38.000 0.157 0.000 1.320 65 I HN 0.382 nan 8.210 nan 0.000 0.458 66 D N 6.563 127.069 120.400 0.177 0.000 2.373 66 D HA 0.126 4.766 4.640 0.000 0.000 0.227 66 D C 0.423 176.827 176.300 0.173 0.000 1.091 66 D CA -0.332 53.770 54.000 0.170 0.000 0.840 66 D CB 1.241 42.177 40.800 0.226 0.000 1.060 66 D HN 0.578 nan 8.370 nan 0.000 0.502 67 Q N 2.333 122.224 119.800 0.151 0.000 2.217 67 Q HA 0.115 4.455 4.340 0.000 0.000 0.226 67 Q C -0.560 175.551 176.000 0.185 0.000 0.875 67 Q CA -0.155 55.742 55.803 0.157 0.000 0.974 67 Q CB 0.049 28.869 28.738 0.136 0.000 1.079 67 Q HN 0.357 nan 8.270 nan 0.000 0.463 68 H N -0.378 118.732 119.070 0.066 0.000 2.750 68 H HA 0.433 4.989 4.556 0.000 0.000 0.261 68 H C -1.928 173.401 175.328 0.001 0.000 1.387 68 H CA -0.378 55.682 56.048 0.019 0.000 1.557 68 H CB 0.872 30.647 29.762 0.022 0.000 1.756 68 H HN 0.120 nan 8.280 nan 0.000 0.580 69 V N 3.475 123.347 119.914 -0.071 0.000 2.623 69 V HA 0.158 4.278 4.120 0.000 0.000 0.304 69 V C -0.146 175.843 176.094 -0.175 0.000 1.054 69 V CA -0.931 61.376 62.300 0.011 0.000 0.882 69 V CB 1.759 33.739 31.823 0.262 0.000 1.002 69 V HN 0.701 nan 8.190 nan 0.000 0.424 70 H N 5.566 124.688 119.070 0.087 0.000 3.045 70 H HA 0.158 4.714 4.556 0.000 0.000 0.254 70 H C 0.806 176.180 175.328 0.077 0.000 1.747 70 H CA -0.290 55.783 56.048 0.042 0.000 1.444 70 H CB 0.698 30.470 29.762 0.016 0.000 1.778 70 H HN 0.427 nan 8.280 nan 0.000 0.544 71 L N 2.406 123.692 121.223 0.104 0.000 2.021 71 L HA -0.250 4.090 4.340 0.000 0.000 0.215 71 L C 2.405 179.331 176.870 0.094 0.000 1.074 71 L CA 1.762 56.662 54.840 0.099 0.000 0.760 71 L CB -0.410 41.681 42.059 0.053 0.000 0.889 71 L HN 0.624 nan 8.230 nan 0.000 0.433 72 I N -3.764 116.855 120.570 0.082 0.000 3.793 72 I HA 0.478 4.648 4.170 0.000 0.000 0.315 72 I C 0.855 177.015 176.117 0.070 0.000 1.275 72 I CA 0.315 61.656 61.300 0.068 0.000 1.214 72 I CB -0.457 37.576 38.000 0.055 0.000 1.018 72 I HN 0.187 nan 8.210 nan 0.000 0.439 73 G N -0.053 108.804 108.800 0.096 0.000 2.440 73 G HA2 0.341 4.301 3.960 0.000 0.000 0.684 73 G HA3 0.341 4.301 3.960 0.000 0.000 0.684 73 G C -0.620 174.306 174.900 0.043 0.000 1.309 73 G CA -0.602 44.540 45.100 0.070 0.000 0.931 73 G HN 0.709 nan 8.290 nan 0.000 0.612 74 G N -1.774 106.999 108.800 -0.045 0.000 2.793 74 G HA2 0.996 4.956 3.960 0.000 0.000 0.248 74 G HA3 0.996 4.956 3.960 0.000 0.000 0.248 74 G C 1.080 175.869 174.900 -0.186 0.000 1.198 74 G CA 1.392 46.377 45.100 -0.191 0.000 0.865 74 G HN 2.784 nan 8.290 nan 0.000 0.534 75 G N -1.086 107.559 108.800 -0.258 0.000 2.552 75 G HA2 0.354 4.314 3.960 0.000 0.000 0.265 75 G HA3 0.354 4.314 3.960 0.000 0.000 0.265 75 G C 1.602 176.415 174.900 -0.145 0.000 1.234 75 G CA 1.823 46.819 45.100 -0.173 0.000 0.944 75 G HN 2.754 nan 8.290 nan 0.000 0.568 76 G N -1.544 107.199 108.800 -0.094 0.000 2.176 76 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 76 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 76 G C 0.695 175.555 174.900 -0.067 0.000 0.979 76 G CA 1.364 46.419 45.100 -0.075 0.000 0.641 76 G HN 1.407 nan 8.290 nan 0.000 0.530 77 E N 0.049 120.208 120.200 -0.069 0.000 2.526 77 E HA 0.391 4.741 4.350 0.000 0.000 0.198 77 E C 1.317 177.908 176.600 -0.014 0.000 1.091 77 E CA 0.589 56.963 56.400 -0.044 0.000 0.880 77 E CB 0.151 29.826 29.700 -0.041 0.000 0.873 77 E HN 0.956 nan 8.360 nan 0.000 0.527 78 A N 0.935 123.744 122.820 -0.018 0.000 3.292 78 A HA 0.539 4.859 4.320 0.000 0.000 0.231 78 A C 0.263 177.840 177.584 -0.012 0.000 0.952 78 A CA -0.007 52.025 52.037 -0.008 0.000 1.044 78 A CB 0.095 19.092 19.000 -0.004 0.000 1.236 78 A HN 0.178 nan 8.150 nan 0.000 0.525 79 G N 0.359 109.151 108.800 -0.015 0.000 2.707 79 G HA2 -0.021 3.939 3.960 0.000 0.000 0.686 79 G HA3 -0.021 3.939 3.960 0.000 0.000 0.686 79 G C -2.077 172.811 174.900 -0.020 0.000 1.315 79 G CA -0.235 44.856 45.100 -0.014 0.000 0.832 79 G HN 0.104 nan 8.290 nan 0.000 0.573 80 P HA 0.019 nan 4.420 nan 0.000 0.230 80 P C 1.973 179.264 177.300 -0.016 0.000 1.158 80 P CA 2.160 65.249 63.100 -0.018 0.000 0.769 80 P CB -0.003 31.690 31.700 -0.013 0.000 0.807 81 T N -3.973 110.573 114.554 -0.014 0.000 2.904 81 T HA -0.100 4.250 4.350 0.000 0.000 0.267 81 T C 1.575 176.266 174.700 -0.015 0.000 1.059 81 T CA 1.649 63.742 62.100 -0.012 0.000 1.137 81 T CB -1.566 67.296 68.868 -0.009 0.000 0.879 81 T HN 0.174 nan 8.240 nan 0.000 0.467 82 T N 0.045 114.587 114.554 -0.020 0.000 3.272 82 T HA 0.211 4.561 4.350 0.000 0.000 0.250 82 T C 0.588 175.266 174.700 -0.037 0.000 1.082 82 T CA -0.619 61.466 62.100 -0.026 0.000 0.968 82 T CB -0.509 68.343 68.868 -0.027 0.000 1.015 82 T HN 0.312 nan 8.240 nan 0.000 0.563 83 R N 3.247 123.728 120.500 -0.033 0.000 2.248 83 R HA 0.270 4.610 4.340 0.000 0.000 0.337 83 R C 0.413 176.697 176.300 -0.026 0.000 1.085 83 R CA -0.261 55.816 56.100 -0.038 0.000 0.934 83 R CB 0.304 30.587 30.300 -0.029 0.000 1.034 83 R HN 0.491 nan 8.270 nan 0.000 0.465 84 T N 1.583 116.117 114.554 -0.033 0.000 2.903 84 T HA 0.178 4.528 4.350 0.000 0.000 0.314 84 T C -1.578 173.127 174.700 0.008 0.000 1.078 84 T CA -1.282 60.811 62.100 -0.013 0.000 1.114 84 T CB 0.619 69.476 68.868 -0.018 0.000 0.987 84 T HN 0.333 nan 8.240 nan 0.000 0.548 85 P HA 0.195 nan 4.420 nan 0.000 0.277 85 P C 0.039 177.373 177.300 0.057 0.000 1.271 85 P CA -0.631 62.490 63.100 0.035 0.000 0.795 85 P CB 0.561 32.283 31.700 0.036 0.000 1.101 86 E N -0.690 119.546 120.200 0.060 0.000 2.391 86 E HA 0.200 4.550 4.350 0.000 0.000 0.255 86 E C -0.656 176.001 176.600 0.095 0.000 1.187 86 E CA -0.855 55.590 56.400 0.076 0.000 0.941 86 E CB 0.651 30.388 29.700 0.063 0.000 1.010 86 E HN 0.111 nan 8.360 nan 0.000 0.458 87 V N 0.911 120.891 119.914 0.110 0.000 2.546 87 V HA 0.458 4.578 4.120 0.000 0.000 0.284 87 V C -0.259 175.879 176.094 0.072 0.000 1.050 87 V CA -0.011 62.367 62.300 0.129 0.000 0.981 87 V CB 0.756 32.680 31.823 0.168 0.000 0.990 87 V HN 0.799 nan 8.190 nan 0.000 0.474 88 A N 6.557 129.418 122.820 0.067 0.000 2.331 88 A HA 0.429 4.749 4.320 0.000 0.000 0.283 88 A C 0.950 178.523 177.584 -0.018 0.000 1.142 88 A CA -0.462 51.593 52.037 0.031 0.000 0.812 88 A CB 0.849 19.874 19.000 0.042 0.000 1.074 88 A HN 1.049 nan 8.150 nan 0.000 0.497 89 L N 3.040 124.243 121.223 -0.034 0.000 2.013 89 L HA -0.181 4.159 4.340 0.000 0.000 0.212 89 L C 2.518 179.342 176.870 -0.076 0.000 1.073 89 L CA 3.230 58.030 54.840 -0.066 0.000 0.753 89 L CB -0.985 41.036 42.059 -0.064 0.000 0.890 89 L HN 0.949 nan 8.230 nan 0.000 0.432 90 S N -0.593 115.077 115.700 -0.051 0.000 2.400 90 S HA -0.267 4.203 4.470 0.000 0.000 0.232 90 S C 2.044 176.618 174.600 -0.044 0.000 1.025 90 S CA 1.167 59.340 58.200 -0.046 0.000 0.993 90 S CB -0.457 62.727 63.200 -0.026 0.000 0.808 90 S HN 0.411 nan 8.310 nan 0.000 0.478 91 R N 0.937 121.417 120.500 -0.033 0.000 2.081 91 R HA 0.182 4.522 4.340 0.000 0.000 0.235 91 R C 2.309 178.536 176.300 -0.121 0.000 1.131 91 R CA 1.550 57.645 56.100 -0.008 0.000 0.960 91 R CB -0.665 29.676 30.300 0.068 0.000 0.856 91 R HN 0.500 nan 8.270 nan 0.000 0.436 92 L N -0.689 120.381 121.223 -0.256 0.000 2.007 92 L HA -0.137 4.203 4.340 0.000 0.000 0.205 92 L C 2.420 179.176 176.870 -0.191 0.000 1.073 92 L CA 1.857 56.465 54.840 -0.388 0.000 0.744 92 L CB -0.908 40.926 42.059 -0.374 0.000 0.898 92 L HN 0.411 nan 8.230 nan 0.000 0.435 93 T N -3.314 111.161 114.554 -0.133 0.000 2.897 93 T HA -0.198 4.152 4.350 0.000 0.000 0.271 93 T C 1.497 176.151 174.700 -0.077 0.000 1.084 93 T CA 1.276 63.318 62.100 -0.098 0.000 1.123 93 T CB -0.272 68.541 68.868 -0.092 0.000 0.865 93 T HN 0.374 nan 8.240 nan 0.000 0.496 94 E N 0.860 121.027 120.200 -0.056 0.000 2.299 94 E HA 0.275 4.625 4.350 0.000 0.000 0.193 94 E C 2.128 178.733 176.600 0.009 0.000 0.998 94 E CA 0.501 56.886 56.400 -0.024 0.000 0.851 94 E CB -0.045 29.652 29.700 -0.005 0.000 0.795 94 E HN 0.684 nan 8.360 nan 0.000 0.492 95 A N 0.241 123.077 122.820 0.026 0.000 2.275 95 A HA 0.307 4.627 4.320 0.000 0.000 0.212 95 A C 1.469 179.133 177.584 0.133 0.000 1.201 95 A CA 0.644 52.752 52.037 0.118 0.000 0.843 95 A CB -0.119 18.995 19.000 0.190 0.000 0.873 95 A HN 0.262 nan 8.150 nan 0.000 0.492 96 G N -1.060 107.727 108.800 -0.021 0.000 2.149 96 G HA2 -0.169 3.791 3.960 0.000 0.000 0.235 96 G HA3 -0.169 3.791 3.960 0.000 0.000 0.235 96 G C -0.016 174.799 174.900 -0.142 0.000 1.018 96 G CA 0.110 45.086 45.100 -0.206 0.000 0.728 96 G HN 0.823 nan 8.290 nan 0.000 0.508 97 V N 1.137 121.045 119.914 -0.010 0.000 2.383 97 V HA 0.607 4.727 4.120 0.000 0.000 0.275 97 V C 1.382 177.469 176.094 -0.013 0.000 1.036 97 V CA 0.642 62.967 62.300 0.042 0.000 0.889 97 V CB 1.209 33.017 31.823 -0.024 0.000 0.985 97 V HN 0.731 nan 8.190 nan 0.000 0.459 98 T N -0.268 114.304 114.554 0.031 0.000 2.985 98 T HA 0.224 4.574 4.350 0.000 0.000 0.254 98 T C 0.581 175.319 174.700 0.063 0.000 1.021 98 T CA -0.035 62.078 62.100 0.023 0.000 0.957 98 T CB 0.400 69.285 68.868 0.029 0.000 1.047 98 T HN 0.462 nan 8.240 nan 0.000 0.511 99 S N 0.410 116.185 115.700 0.126 0.000 2.575 99 S HA 0.733 5.203 4.470 0.000 0.000 0.278 99 S C -1.523 173.214 174.600 0.229 0.000 1.139 99 S CA -0.659 57.677 58.200 0.226 0.000 0.954 99 S CB 2.266 65.692 63.200 0.376 0.000 1.054 99 S HN 0.386 nan 8.310 nan 0.000 0.483 100 V N 3.598 123.652 119.914 0.233 0.000 2.971 100 V HA 0.740 4.860 4.120 0.000 0.000 0.309 100 V C -1.531 174.724 176.094 0.269 0.000 1.130 100 V CA -0.500 61.921 62.300 0.201 0.000 0.964 100 V CB 2.206 34.080 31.823 0.085 0.000 1.029 100 V HN 0.633 nan 8.190 nan 0.000 0.427 101 V N 5.990 126.038 119.914 0.223 0.000 2.313 101 V HA 0.664 4.784 4.120 0.000 0.000 0.278 101 V C 0.905 177.054 176.094 0.092 0.000 1.017 101 V CA 0.182 62.605 62.300 0.205 0.000 0.823 101 V CB 1.009 32.935 31.823 0.173 0.000 1.010 101 V HN 1.091 nan 8.190 nan 0.000 0.443 102 G N 5.046 113.888 108.800 0.070 0.000 2.572 102 G HA2 0.715 4.675 3.960 0.000 0.000 0.261 102 G HA3 0.715 4.675 3.960 0.000 0.000 0.261 102 G C -0.629 174.238 174.900 -0.055 0.000 1.197 102 G CA -0.265 44.835 45.100 -0.001 0.000 0.870 102 G HN 0.965 nan 8.290 nan 0.000 0.548 103 L N -1.870 119.275 121.223 -0.130 0.000 2.940 103 L HA 0.669 5.009 4.340 0.000 0.000 0.270 103 L C -1.632 175.186 176.870 -0.087 0.000 1.030 103 L CA -1.192 53.566 54.840 -0.136 0.000 0.928 103 L CB 1.365 43.283 42.059 -0.235 0.000 1.506 103 L HN 0.416 nan 8.230 nan 0.000 0.405 104 L N 0.471 121.687 121.223 -0.013 0.000 2.330 104 L HA 0.815 5.155 4.340 0.000 0.000 0.271 104 L C 0.707 177.614 176.870 0.060 0.000 1.013 104 L CA -0.125 54.750 54.840 0.058 0.000 0.816 104 L CB 1.812 43.864 42.059 -0.012 0.000 1.287 104 L HN 0.947 nan 8.230 nan 0.000 0.435 105 G N -0.259 108.521 108.800 -0.034 0.000 3.392 105 G HA2 0.193 4.153 3.960 0.000 0.000 0.188 105 G HA3 0.193 4.153 3.960 0.000 0.000 0.188 105 G C 0.780 175.131 174.900 -0.915 0.000 1.485 105 G CA 0.440 45.306 45.100 -0.390 0.000 0.943 105 G HN 0.543 nan 8.290 nan 0.000 0.627 106 T N 0.521 114.294 114.554 -1.301 0.000 2.708 106 T HA -0.058 4.292 4.350 0.000 0.000 0.266 106 T C 0.843 175.286 174.700 -0.429 0.000 1.037 106 T CA 1.386 62.877 62.100 -1.016 0.000 1.146 106 T CB -0.249 68.229 68.868 -0.650 0.000 0.865 106 T HN 0.358 nan 8.240 nan 0.000 0.435 107 D N 2.131 122.331 120.400 -0.333 0.000 2.338 107 D HA 0.170 4.810 4.640 0.000 0.000 0.255 107 D C 0.242 176.425 176.300 -0.195 0.000 1.237 107 D CA -0.153 53.722 54.000 -0.208 0.000 0.883 107 D CB 0.333 41.032 40.800 -0.168 0.000 1.087 107 D HN 0.290 nan 8.370 nan 0.000 0.485 108 S N 3.432 119.022 115.700 -0.182 0.000 2.751 108 S HA 0.221 4.691 4.470 0.000 0.000 0.247 108 S C 0.778 175.207 174.600 -0.285 0.000 1.103 108 S CA -0.602 57.466 58.200 -0.220 0.000 1.090 108 S CB -0.064 63.039 63.200 -0.163 0.000 0.928 108 S HN 0.430 nan 8.310 nan 0.000 0.502 109 I N 1.463 121.886 120.570 -0.245 0.000 3.971 109 I HA 0.176 4.346 4.170 0.000 0.000 0.303 109 I C 1.785 177.804 176.117 -0.164 0.000 1.233 109 I CA 0.840 62.019 61.300 -0.202 0.000 1.346 109 I CB -0.212 37.728 38.000 -0.100 0.000 1.273 109 I HN 0.593 nan 8.210 nan 0.000 0.448 110 S N 0.903 116.535 115.700 -0.112 0.000 2.593 110 S HA 0.331 4.801 4.470 0.000 0.000 0.236 110 S C 0.437 175.068 174.600 0.051 0.000 0.991 110 S CA -0.417 57.804 58.200 0.035 0.000 0.963 110 S CB 0.328 63.536 63.200 0.014 0.000 0.865 110 S HN 0.092 nan 8.310 nan 0.000 0.488 111 R N 1.712 122.131 120.500 -0.136 0.000 2.514 111 R HA 0.475 4.815 4.340 0.000 0.000 0.296 111 R C -1.764 174.402 176.300 -0.224 0.000 1.012 111 R CA -0.299 55.779 56.100 -0.038 0.000 0.897 111 R CB 1.010 31.271 30.300 -0.067 0.000 1.184 111 R HN 0.398 nan 8.270 nan 0.000 0.440 112 H N 1.347 120.404 119.070 -0.022 0.000 2.622 112 H HA 0.352 4.908 4.556 0.000 0.000 0.363 112 H C -1.735 173.586 175.328 -0.012 0.000 1.151 112 H CA -2.102 53.934 56.048 -0.021 0.000 1.184 112 H CB 1.415 31.165 29.762 -0.021 0.000 1.643 112 H HN 0.158 nan 8.280 nan 0.000 0.531 113 P HA -0.146 nan 4.420 nan 0.000 0.218 113 P C 0.700 178.032 177.300 0.053 0.000 1.148 113 P CA 1.235 64.366 63.100 0.052 0.000 0.822 113 P CB 0.443 32.163 31.700 0.034 0.000 0.784 114 E N -0.955 119.284 120.200 0.065 0.000 2.153 114 E HA -0.104 4.246 4.350 0.000 0.000 0.194 114 E C 2.044 178.660 176.600 0.028 0.000 0.988 114 E CA 1.314 57.734 56.400 0.035 0.000 0.811 114 E CB -0.744 28.967 29.700 0.018 0.000 0.746 114 E HN 0.202 nan 8.360 nan 0.000 0.466 115 S N 0.355 116.082 115.700 0.045 0.000 2.357 115 S HA -0.029 4.441 4.470 0.000 0.000 0.221 115 S C 1.886 176.506 174.600 0.033 0.000 1.031 115 S CA 0.453 58.674 58.200 0.035 0.000 0.982 115 S CB -0.244 62.988 63.200 0.054 0.000 0.853 115 S HN 0.200 nan 8.310 nan 0.000 0.458 116 L N 1.540 122.787 121.223 0.040 0.000 2.012 116 L HA -0.083 4.257 4.340 0.000 0.000 0.210 116 L C 2.364 179.245 176.870 0.019 0.000 1.073 116 L CA 1.302 56.160 54.840 0.030 0.000 0.748 116 L CB -0.339 41.737 42.059 0.030 0.000 0.891 116 L HN 0.342 nan 8.230 nan 0.000 0.431 117 L N -0.507 120.728 121.223 0.019 0.000 2.013 117 L HA -0.267 4.073 4.340 0.000 0.000 0.212 117 L C 2.672 179.540 176.870 -0.003 0.000 1.073 117 L CA 1.757 56.602 54.840 0.009 0.000 0.753 117 L CB -0.463 41.603 42.059 0.012 0.000 0.890 117 L HN 0.374 nan 8.230 nan 0.000 0.432 118 A N -0.008 122.813 122.820 0.002 0.000 1.877 118 A HA -0.291 4.029 4.320 0.000 0.000 0.216 118 A C 2.228 179.809 177.584 -0.005 0.000 1.186 118 A CA 2.099 54.135 52.037 -0.003 0.000 0.620 118 A CB -0.496 18.506 19.000 0.003 0.000 0.822 118 A HN 0.388 nan 8.150 nan 0.000 0.443 119 K N -0.461 119.941 120.400 0.003 0.000 2.148 119 K HA -0.063 4.257 4.320 0.000 0.000 0.204 119 K C 1.910 178.498 176.600 -0.020 0.000 1.050 119 K CA 2.107 58.395 56.287 0.002 0.000 0.942 119 K CB -0.788 31.723 32.500 0.018 0.000 0.724 119 K HN 0.395 nan 8.250 nan 0.000 0.446 120 T N 0.335 114.873 114.554 -0.027 0.000 2.746 120 T HA -0.067 4.283 4.350 0.000 0.000 0.267 120 T C 1.783 176.427 174.700 -0.094 0.000 1.039 120 T CA 1.442 63.506 62.100 -0.059 0.000 1.142 120 T CB -0.151 68.687 68.868 -0.049 0.000 0.866 120 T HN 0.272 nan 8.240 nan 0.000 0.444 121 R N 0.772 121.228 120.500 -0.073 0.000 2.115 121 R HA 0.122 4.462 4.340 0.000 0.000 0.230 121 R C 2.740 178.996 176.300 -0.074 0.000 1.111 121 R CA 1.064 57.116 56.100 -0.081 0.000 0.976 121 R CB -0.333 29.933 30.300 -0.055 0.000 0.870 121 R HN 0.330 nan 8.270 nan 0.000 0.445 122 A N 0.864 123.651 122.820 -0.054 0.000 1.930 122 A HA -0.124 4.196 4.320 0.000 0.000 0.217 122 A C 1.929 179.474 177.584 -0.065 0.000 1.175 122 A CA 0.983 52.991 52.037 -0.048 0.000 0.627 122 A CB -0.278 18.708 19.000 -0.023 0.000 0.815 122 A HN 0.100 nan 8.150 nan 0.000 0.443 123 L N 0.637 121.816 121.223 -0.074 0.000 2.056 123 L HA -0.130 4.210 4.340 0.000 0.000 0.207 123 L C 1.989 178.792 176.870 -0.112 0.000 1.078 123 L CA 1.652 56.439 54.840 -0.088 0.000 0.749 123 L CB -1.214 40.791 42.059 -0.090 0.000 0.901 123 L HN 0.374 nan 8.230 nan 0.000 0.433 124 N N -0.242 118.375 118.700 -0.139 0.000 2.223 124 N HA -0.181 4.559 4.740 0.000 0.000 0.185 124 N C 1.626 177.067 175.510 -0.115 0.000 1.016 124 N CA 1.120 54.075 53.050 -0.159 0.000 0.863 124 N CB -0.038 38.330 38.487 -0.200 0.000 0.983 124 N HN 0.527 nan 8.380 nan 0.000 0.429 125 E N 0.876 121.019 120.200 -0.095 0.000 2.107 125 E HA -0.105 4.245 4.350 0.000 0.000 0.191 125 E C 1.219 177.772 176.600 -0.078 0.000 0.982 125 E CA 0.640 56.993 56.400 -0.079 0.000 0.809 125 E CB -0.085 29.574 29.700 -0.069 0.000 0.756 125 E HN 0.521 nan 8.360 nan 0.000 0.459 126 E N -0.475 119.675 120.200 -0.083 0.000 2.418 126 E HA -0.034 4.316 4.350 0.000 0.000 0.197 126 E C 1.242 177.795 176.600 -0.079 0.000 1.026 126 E CA 0.485 56.835 56.400 -0.083 0.000 0.862 126 E CB 0.384 30.033 29.700 -0.085 0.000 0.799 126 E HN 0.392 nan 8.360 nan 0.000 0.518 127 G N 1.172 109.924 108.800 -0.080 0.000 2.901 127 G HA2 -0.155 3.805 3.960 0.000 0.000 0.194 127 G HA3 -0.155 3.805 3.960 0.000 0.000 0.194 127 G C 0.364 175.221 174.900 -0.071 0.000 1.020 127 G CA -0.018 45.039 45.100 -0.071 0.000 0.787 127 G HN 0.248 nan 8.290 nan 0.000 0.477 128 I N -0.477 120.040 120.570 -0.088 0.000 3.204 128 I HA 0.866 5.036 4.170 0.000 0.000 0.313 128 I C -0.097 175.934 176.117 -0.143 0.000 1.082 128 I CA -1.074 60.173 61.300 -0.089 0.000 1.033 128 I CB 1.900 39.851 38.000 -0.082 0.000 1.304 128 I HN -0.052 nan 8.210 nan 0.000 0.536 129 S N 1.760 117.368 115.700 -0.153 0.000 2.429 129 S HA 0.760 5.230 4.470 0.000 0.000 0.302 129 S C -0.324 173.997 174.600 -0.465 0.000 1.115 129 S CA -0.566 57.419 58.200 -0.359 0.000 1.095 129 S CB 1.119 64.196 63.200 -0.204 0.000 0.987 129 S HN 0.824 nan 8.310 nan 0.000 0.474 130 A N 3.634 126.030 122.820 -0.707 0.000 2.435 130 A HA 0.869 5.189 4.320 0.000 0.000 0.304 130 A C -1.232 175.956 177.584 -0.661 0.000 1.064 130 A CA -0.748 51.014 52.037 -0.459 0.000 0.727 130 A CB 1.308 20.174 19.000 -0.223 0.000 1.284 130 A HN 0.789 nan 8.150 nan 0.000 0.415 131 W N 0.331 121.635 121.300 0.007 0.000 3.060 131 W HA 0.702 5.362 4.660 0.000 0.000 0.346 131 W C -0.413 176.107 176.519 0.001 0.000 1.194 131 W CA -0.461 56.888 57.345 0.006 0.000 1.105 131 W CB 2.011 31.478 29.460 0.012 0.000 1.487 131 W HN 0.947 nan 8.180 nan 0.000 0.592 132 M N 0.595 120.342 119.600 0.246 0.000 2.578 132 M HA 0.654 5.134 4.480 0.000 0.000 0.276 132 M C -2.259 174.096 176.300 0.093 0.000 1.245 132 M CA -0.851 54.523 55.300 0.123 0.000 0.871 132 M CB 2.579 35.220 32.600 0.069 0.000 1.722 132 M HN 0.240 nan 8.290 nan 0.000 0.473 133 L N 1.332 122.582 121.223 0.044 0.000 2.322 133 L HA 0.618 4.958 4.340 0.000 0.000 0.279 133 L C 0.306 177.183 176.870 0.011 0.000 1.036 133 L CA -0.634 54.219 54.840 0.022 0.000 0.807 133 L CB 2.005 44.063 42.059 -0.001 0.000 1.226 133 L HN 0.920 nan 8.230 nan 0.000 0.433 134 T N 1.240 115.799 114.554 0.008 0.000 2.847 134 T HA 0.668 5.018 4.350 0.000 0.000 0.279 134 T C 0.293 174.992 174.700 -0.001 0.000 0.984 134 T CA 0.656 62.759 62.100 0.006 0.000 0.988 134 T CB 1.167 70.040 68.868 0.007 0.000 1.040 134 T HN 0.973 nan 8.240 nan 0.000 0.528 135 G N 0.709 109.510 108.800 0.002 0.000 2.681 135 G HA2 0.411 4.371 3.960 0.000 0.000 0.220 135 G HA3 0.411 4.371 3.960 0.000 0.000 0.220 135 G C -0.249 174.660 174.900 0.016 0.000 1.353 135 G CA -0.329 44.777 45.100 0.010 0.000 0.872 135 G HN 1.716 nan 8.290 nan 0.000 0.557 136 A N -2.949 119.901 122.820 0.049 0.000 2.588 136 A HA 0.767 5.087 4.320 0.000 0.000 0.309 136 A C 0.624 178.317 177.584 0.182 0.000 1.173 136 A CA 0.441 52.522 52.037 0.074 0.000 0.631 136 A CB -0.481 18.521 19.000 0.004 0.000 1.364 136 A HN 1.420 nan 8.150 nan 0.000 0.526 137 Y N 0.068 120.359 120.300 -0.016 0.000 2.228 137 Y HA -0.216 4.334 4.550 0.000 0.000 0.285 137 Y C 1.354 177.253 175.900 -0.002 0.000 1.178 137 Y CA 1.340 59.422 58.100 -0.030 0.000 1.202 137 Y CB -0.093 38.314 38.460 -0.088 0.000 0.974 137 Y HN 0.607 nan 8.280 nan 0.000 0.527 138 H N 0.832 119.969 119.070 0.112 0.000 2.886 138 H HA 0.214 4.770 4.556 0.000 0.000 0.329 138 H C -0.888 174.457 175.328 0.030 0.000 1.044 138 H CA 0.422 56.499 56.048 0.048 0.000 1.456 138 H CB 0.648 30.417 29.762 0.011 0.000 1.464 138 H HN -0.182 nan 8.280 nan 0.000 0.573 139 V N 8.472 128.282 119.914 -0.173 0.000 2.686 139 V HA 0.223 4.343 4.120 0.000 0.000 0.306 139 V C -2.024 174.041 176.094 -0.048 0.000 1.065 139 V CA -1.506 60.791 62.300 -0.005 0.000 0.894 139 V CB 2.019 33.826 31.823 -0.026 0.000 1.004 139 V HN 0.766 nan 8.190 nan 0.000 0.424 140 P HA 0.175 nan 4.420 nan 0.000 0.269 140 P C -0.198 177.244 177.300 0.237 0.000 1.215 140 P CA -0.067 63.145 63.100 0.187 0.000 0.780 140 P CB 0.669 32.478 31.700 0.183 0.000 0.898 141 S N 1.667 117.443 115.700 0.126 0.000 2.549 141 S HA 0.165 4.635 4.470 0.000 0.000 0.279 141 S C 0.503 175.126 174.600 0.039 0.000 1.321 141 S CA -0.513 57.742 58.200 0.091 0.000 1.054 141 S CB 0.044 63.268 63.200 0.040 0.000 0.899 141 S HN 0.271 nan 8.310 nan 0.000 0.497 142 R N 2.478 122.976 120.500 -0.003 0.000 2.248 142 R HA 0.229 4.569 4.340 0.000 0.000 0.337 142 R C 0.812 177.103 176.300 -0.016 0.000 1.085 142 R CA -0.244 55.830 56.100 -0.044 0.000 0.934 142 R CB 0.082 30.318 30.300 -0.107 0.000 1.034 142 R HN 0.738 nan 8.270 nan 0.000 0.465 143 T N -1.399 113.153 114.554 -0.003 0.000 2.893 143 T HA 0.405 4.755 4.350 0.000 0.000 0.279 143 T C 1.355 176.061 174.700 0.012 0.000 0.991 143 T CA -0.818 61.285 62.100 0.005 0.000 0.950 143 T CB 0.901 69.772 68.868 0.006 0.000 1.223 143 T HN 0.365 nan 8.240 nan 0.000 0.585 144 I N 0.444 121.023 120.570 0.015 0.000 2.556 144 I HA 0.029 4.199 4.170 0.000 0.000 0.251 144 I C 2.670 178.795 176.117 0.013 0.000 1.105 144 I CA 1.084 62.395 61.300 0.018 0.000 1.436 144 I CB -0.189 37.822 38.000 0.018 0.000 1.139 144 I HN 0.910 nan 8.210 nan 0.000 0.438 145 T N -2.552 112.008 114.554 0.011 0.000 3.086 145 T HA 0.382 4.732 4.350 0.000 0.000 0.250 145 T C 1.352 176.057 174.700 0.008 0.000 1.074 145 T CA 0.555 62.660 62.100 0.009 0.000 0.988 145 T CB 0.821 69.695 68.868 0.008 0.000 0.988 145 T HN 0.520 nan 8.240 nan 0.000 0.530 146 G N 1.010 109.815 108.800 0.007 0.000 2.352 146 G HA2 -0.072 3.888 3.960 0.000 0.000 0.204 146 G HA3 -0.072 3.888 3.960 0.000 0.000 0.204 146 G C 0.176 175.080 174.900 0.005 0.000 1.004 146 G CA 0.088 45.192 45.100 0.007 0.000 0.648 146 G HN 1.572 nan 8.290 nan 0.000 0.491 147 S N -0.924 114.778 115.700 0.004 0.000 2.537 147 S HA 0.670 5.140 4.470 0.000 0.000 0.270 147 S C 0.828 175.428 174.600 -0.001 0.000 1.142 147 S CA 0.180 58.380 58.200 0.000 0.000 0.870 147 S CB 2.007 65.207 63.200 -0.001 0.000 1.112 147 S HN 0.867 nan 8.310 nan 0.000 0.466 148 V N 1.856 121.767 119.914 -0.006 0.000 2.287 148 V HA -0.186 3.934 4.120 0.000 0.000 0.248 148 V C 2.768 178.858 176.094 -0.006 0.000 1.053 148 V CA 2.528 64.823 62.300 -0.008 0.000 1.027 148 V CB -1.028 30.786 31.823 -0.016 0.000 0.646 148 V HN 1.078 nan 8.190 nan 0.000 0.447 149 E N 0.237 120.432 120.200 -0.007 0.000 2.085 149 E HA -0.322 4.028 4.350 0.000 0.000 0.194 149 E C 2.280 178.880 176.600 -0.000 0.000 0.994 149 E CA 1.936 58.334 56.400 -0.005 0.000 0.801 149 E CB -0.117 29.581 29.700 -0.004 0.000 0.743 149 E HN 0.587 nan 8.360 nan 0.000 0.453 150 K N 0.068 120.469 120.400 0.002 0.000 2.103 150 K HA -0.152 4.168 4.320 0.000 0.000 0.204 150 K C 1.652 178.256 176.600 0.007 0.000 1.052 150 K CA 1.673 57.963 56.287 0.005 0.000 0.945 150 K CB 0.067 32.570 32.500 0.005 0.000 0.722 150 K HN 0.072 nan 8.250 nan 0.000 0.443 151 D N 0.166 120.570 120.400 0.007 0.000 2.077 151 D HA -0.160 4.480 4.640 0.000 0.000 0.193 151 D C 1.902 178.210 176.300 0.014 0.000 0.989 151 D CA 1.496 55.502 54.000 0.011 0.000 0.831 151 D CB -0.386 40.420 40.800 0.010 0.000 0.979 151 D HN -0.012 nan 8.370 nan 0.000 0.449 152 V N 1.262 121.181 119.914 0.009 0.000 2.380 152 V HA -0.273 3.847 4.120 0.000 0.000 0.251 152 V C 2.361 178.462 176.094 0.011 0.000 1.063 152 V CA 1.901 64.206 62.300 0.009 0.000 1.055 152 V CB -0.920 30.901 31.823 -0.003 0.000 0.657 152 V HN 0.208 nan 8.190 nan 0.000 0.455 153 A N 0.909 123.734 122.820 0.008 0.000 1.825 153 A HA -0.134 4.186 4.320 0.000 0.000 0.214 153 A C 2.142 179.735 177.584 0.014 0.000 1.206 153 A CA 2.115 54.157 52.037 0.008 0.000 0.609 153 A CB -0.484 18.519 19.000 0.006 0.000 0.851 153 A HN 0.674 nan 8.150 nan 0.000 0.445 154 I N -3.490 117.089 120.570 0.014 0.000 3.783 154 I HA 0.267 4.437 4.170 0.000 0.000 0.310 154 I C -0.339 175.790 176.117 0.020 0.000 1.274 154 I CA -0.138 61.172 61.300 0.016 0.000 1.294 154 I CB 0.116 38.123 38.000 0.012 0.000 1.051 154 I HN -0.040 nan 8.210 nan 0.000 0.435 155 I N 4.795 125.378 120.570 0.023 0.000 2.363 155 I HA -0.017 4.153 4.170 0.000 0.000 0.292 155 I C 1.346 177.487 176.117 0.040 0.000 1.075 155 I CA 0.095 61.411 61.300 0.027 0.000 1.333 155 I CB 0.359 38.374 38.000 0.027 0.000 1.415 155 I HN 0.381 nan 8.210 nan 0.000 0.502 156 D N 7.152 127.575 120.400 0.038 0.000 2.239 156 D HA -0.256 4.384 4.640 0.000 0.000 0.202 156 D C 1.057 177.413 176.300 0.093 0.000 0.993 156 D CA 1.460 55.493 54.000 0.055 0.000 0.874 156 D CB 0.236 41.058 40.800 0.036 0.000 0.922 156 D HN 0.387 nan 8.370 nan 0.000 0.464 157 R N 0.069 120.618 120.500 0.082 0.000 2.362 157 R HA 0.255 4.596 4.340 0.000 0.000 0.227 157 R C -0.013 176.399 176.300 0.186 0.000 0.905 157 R CA -0.257 55.923 56.100 0.134 0.000 1.067 157 R CB 0.297 30.616 30.300 0.032 0.000 1.078 157 R HN 0.128 nan 8.270 nan 0.000 0.516 158 V N 3.290 123.278 119.914 0.123 0.000 2.432 158 V HA 0.186 4.306 4.120 0.000 0.000 0.275 158 V C 1.584 177.728 176.094 0.084 0.000 1.043 158 V CA -0.253 62.105 62.300 0.095 0.000 0.925 158 V CB 1.302 33.157 31.823 0.052 0.000 0.985 158 V HN 0.200 nan 8.190 nan 0.000 0.466 159 I N 1.538 122.147 120.570 0.066 0.000 4.082 159 I HA 0.749 4.919 4.170 0.000 0.000 0.337 159 I C 0.684 176.786 176.117 -0.026 0.000 1.352 159 I CA 0.201 61.499 61.300 -0.003 0.000 1.097 159 I CB 0.527 38.483 38.000 -0.075 0.000 1.048 159 I HN 0.670 nan 8.210 nan 0.000 0.393 160 G N 0.472 109.268 108.800 -0.006 0.000 2.315 160 G HA2 0.388 4.348 3.960 0.000 0.000 0.294 160 G HA3 0.388 4.348 3.960 0.000 0.000 0.294 160 G C -1.911 172.978 174.900 -0.019 0.000 1.300 160 G CA 0.042 45.130 45.100 -0.021 0.000 0.843 160 G HN -0.008 nan 8.290 nan 0.000 0.527 164 A N 0.850 123.663 122.820 -0.011 0.000 2.427 164 A HA 0.908 5.228 4.320 0.000 0.000 0.298 164 A C -0.795 176.760 177.584 -0.049 0.000 1.036 164 A CA -0.039 51.927 52.037 -0.118 0.000 0.701 164 A CB 0.926 19.571 19.000 -0.593 0.000 1.250 164 A HN 2.205 nan 8.150 nan 0.000 0.412 165 I N -1.552 119.002 120.570 -0.028 0.000 3.145 165 I HA 0.728 4.898 4.170 0.000 0.000 0.313 165 I C 0.273 176.332 176.117 -0.096 0.000 1.122 165 I CA -0.806 60.470 61.300 -0.040 0.000 0.987 165 I CB 2.005 40.002 38.000 -0.006 0.000 1.236 165 I HN 0.674 nan 8.210 nan 0.000 0.453 166 S N 0.724 116.374 115.700 -0.082 0.000 3.462 166 S HA -0.246 4.224 4.470 0.000 0.000 0.370 166 S C -0.449 174.109 174.600 -0.070 0.000 1.028 166 S CA 1.470 59.624 58.200 -0.077 0.000 1.119 166 S CB -1.786 61.353 63.200 -0.101 0.000 0.906 166 S HN 0.983 nan 8.310 nan 0.000 0.471 167 D N -1.320 119.042 120.400 -0.063 0.000 2.547 167 D HA 0.579 5.219 4.640 0.000 0.000 0.231 167 D C 0.509 176.791 176.300 -0.030 0.000 1.099 167 D CA -0.841 53.125 54.000 -0.056 0.000 0.901 167 D CB 0.967 41.701 40.800 -0.110 0.000 1.478 167 D HN 0.340 nan 8.370 nan 0.000 0.471 168 H N 0.264 119.340 119.070 0.010 0.000 2.536 168 H HA 0.394 4.950 4.556 0.000 0.000 0.276 168 H C 0.369 175.718 175.328 0.035 0.000 1.019 168 H CA 0.097 56.154 56.048 0.015 0.000 1.159 168 H CB 0.232 30.004 29.762 0.016 0.000 1.373 168 H HN 0.107 nan 8.280 nan 0.000 0.584 169 R N 0.620 120.931 120.500 -0.315 0.000 2.629 169 R HA 0.178 4.518 4.340 0.000 0.000 0.408 169 R C 0.015 176.320 176.300 0.009 0.000 1.057 169 R CA 0.331 56.347 56.100 -0.140 0.000 1.119 169 R CB 0.807 31.029 30.300 -0.130 0.000 1.403 169 R HN 0.389 nan 8.270 nan 0.000 0.576 170 S N -0.119 115.551 115.700 -0.051 0.000 2.598 170 S HA 0.458 4.928 4.470 0.000 0.000 0.267 170 S C 1.009 175.573 174.600 -0.060 0.000 1.189 170 S CA -0.209 57.960 58.200 -0.050 0.000 1.010 170 S CB 1.285 64.437 63.200 -0.080 0.000 1.084 170 S HN 0.153 nan 8.310 nan 0.000 0.541 171 A N -1.085 121.654 122.820 -0.136 0.000 2.503 171 A HA 0.724 5.044 4.320 0.000 0.000 0.263 171 A C 0.989 178.470 177.584 -0.171 0.000 1.258 171 A CA 0.183 52.079 52.037 -0.236 0.000 0.936 171 A CB -1.158 17.481 19.000 -0.602 0.000 1.070 171 A HN 2.245 nan 8.150 nan 0.000 0.522 172 A N 0.735 123.489 122.820 -0.109 0.000 2.667 172 A HA -0.079 4.241 4.320 0.000 0.000 0.298 172 A C -1.448 176.074 177.584 -0.103 0.000 1.483 172 A CA 0.401 52.388 52.037 -0.083 0.000 0.738 172 A CB -2.098 16.864 19.000 -0.064 0.000 1.067 172 A HN 0.560 nan 8.150 nan 0.000 0.451 173 P HA 0.412 nan 4.420 nan 0.000 0.271 173 P C -0.528 176.742 177.300 -0.051 0.000 1.216 173 P CA 0.122 63.164 63.100 -0.097 0.000 0.776 173 P CB 0.767 32.437 31.700 -0.050 0.000 0.881 174 D N 1.349 121.719 120.400 -0.050 0.000 2.229 174 D HA -0.002 4.638 4.640 0.000 0.000 0.249 174 D C 1.240 177.600 176.300 0.100 0.000 1.027 174 D CA -0.956 53.060 54.000 0.027 0.000 0.923 174 D CB 1.302 42.128 40.800 0.043 0.000 1.174 174 D HN 0.090 nan 8.370 nan 0.000 0.443 175 V N 1.698 121.674 119.914 0.103 0.000 2.313 175 V HA -0.345 3.775 4.120 0.000 0.000 0.253 175 V C 1.797 177.999 176.094 0.181 0.000 1.070 175 V CA 2.011 64.383 62.300 0.119 0.000 1.057 175 V CB -0.913 30.973 31.823 0.105 0.000 0.653 175 V HN 0.666 nan 8.190 nan 0.000 0.450 176 Y N 1.143 121.513 120.300 0.116 0.000 2.089 176 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 176 Y C 2.445 178.411 175.900 0.109 0.000 1.139 176 Y CA 2.358 60.520 58.100 0.104 0.000 1.123 176 Y CB -1.097 37.423 38.460 0.099 0.000 0.980 176 Y HN 0.566 nan 8.280 nan 0.000 0.493 177 H N -0.630 118.271 119.070 -0.282 0.000 2.390 177 H HA -0.165 4.391 4.556 0.000 0.000 0.298 177 H C 2.078 177.280 175.328 -0.209 0.000 1.106 177 H CA 1.851 57.694 56.048 -0.341 0.000 1.297 177 H CB -0.645 29.034 29.762 -0.138 0.000 1.375 177 H HN 0.374 nan 8.280 nan 0.000 0.509 178 L N 0.188 121.438 121.223 0.044 0.000 1.988 178 L HA -0.098 4.242 4.340 0.000 0.000 0.207 178 L C 2.471 179.370 176.870 0.049 0.000 1.071 178 L CA 1.806 56.689 54.840 0.072 0.000 0.744 178 L CB -1.097 41.031 42.059 0.116 0.000 0.893 178 L HN 0.278 nan 8.230 nan 0.000 0.433 179 A N -0.338 122.507 122.820 0.043 0.000 1.873 179 A HA -0.357 3.963 4.320 0.000 0.000 0.218 179 A C 2.178 179.760 177.584 -0.004 0.000 1.193 179 A CA 2.338 54.409 52.037 0.057 0.000 0.629 179 A CB -1.277 17.787 19.000 0.107 0.000 0.826 179 A HN 0.663 nan 8.150 nan 0.000 0.447 180 N N -0.714 117.902 118.700 -0.139 0.000 2.094 180 N HA -0.225 4.515 4.740 0.000 0.000 0.191 180 N C 1.818 177.265 175.510 -0.106 0.000 1.023 180 N CA 2.294 55.236 53.050 -0.179 0.000 0.857 180 N CB -0.336 37.854 38.487 -0.496 0.000 1.013 180 N HN 0.568 nan 8.380 nan 0.000 0.426 181 M N -0.184 119.355 119.600 -0.102 0.000 2.065 181 M HA -0.175 4.305 4.480 0.000 0.000 0.259 181 M C 2.017 178.299 176.300 -0.029 0.000 1.069 181 M CA 2.082 57.347 55.300 -0.057 0.000 1.110 181 M CB -0.322 32.255 32.600 -0.039 0.000 1.328 181 M HN 0.324 nan 8.290 nan 0.000 0.405 182 A N 0.180 123.002 122.820 0.005 0.000 1.908 182 A HA -0.088 4.232 4.320 0.000 0.000 0.218 182 A C 2.307 179.905 177.584 0.023 0.000 1.181 182 A CA 2.058 54.112 52.037 0.029 0.000 0.627 182 A CB -1.249 17.819 19.000 0.114 0.000 0.818 182 A HN 0.702 nan 8.150 nan 0.000 0.445 183 A N -0.407 122.427 122.820 0.023 0.000 1.940 183 A HA -0.202 4.118 4.320 0.000 0.000 0.219 183 A C 1.948 179.536 177.584 0.006 0.000 1.176 183 A CA 1.739 53.789 52.037 0.021 0.000 0.631 183 A CB -0.509 18.508 19.000 0.029 0.000 0.814 183 A HN 0.652 nan 8.150 nan 0.000 0.446 184 E N -0.819 119.377 120.200 -0.007 0.000 2.106 184 E HA -0.118 4.232 4.350 0.000 0.000 0.192 184 E C 2.269 178.863 176.600 -0.011 0.000 0.984 184 E CA 1.025 57.419 56.400 -0.010 0.000 0.806 184 E CB -0.132 29.556 29.700 -0.020 0.000 0.750 184 E HN 0.595 nan 8.360 nan 0.000 0.458 185 S N 0.482 116.173 115.700 -0.016 0.000 2.368 185 S HA -0.156 4.314 4.470 0.000 0.000 0.225 185 S C 2.022 176.611 174.600 -0.019 0.000 1.030 185 S CA 0.918 59.105 58.200 -0.020 0.000 0.999 185 S CB -0.025 63.156 63.200 -0.031 0.000 0.844 185 S HN 0.096 nan 8.310 nan 0.000 0.459 186 R N 0.926 121.419 120.500 -0.011 0.000 2.066 186 R HA -0.024 4.316 4.340 0.000 0.000 0.232 186 R C 2.168 178.461 176.300 -0.012 0.000 1.131 186 R CA 1.763 57.856 56.100 -0.012 0.000 0.955 186 R CB -1.175 29.127 30.300 0.003 0.000 0.851 186 R HN 0.423 nan 8.270 nan 0.000 0.432 187 V N 0.384 120.296 119.914 -0.005 0.000 2.295 187 V HA -0.158 3.962 4.120 0.000 0.000 0.246 187 V C 2.519 178.610 176.094 -0.006 0.000 1.049 187 V CA 1.970 64.268 62.300 -0.003 0.000 1.024 187 V CB -1.195 30.630 31.823 0.002 0.000 0.648 187 V HN 0.566 nan 8.190 nan 0.000 0.447 188 G N 0.305 109.101 108.800 -0.007 0.000 2.491 188 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 188 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 188 G C 1.672 176.566 174.900 -0.010 0.000 1.180 188 G CA 1.135 46.231 45.100 -0.006 0.000 0.774 188 G HN 0.595 nan 8.290 nan 0.000 0.562 189 G N 0.841 109.629 108.800 -0.019 0.000 2.469 189 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 189 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 189 G C 1.844 176.728 174.900 -0.026 0.000 1.150 189 G CA 0.979 46.061 45.100 -0.029 0.000 0.763 189 G HN 0.443 nan 8.290 nan 0.000 0.561 190 L N -0.120 121.090 121.223 -0.022 0.000 2.046 190 L HA 0.015 4.355 4.340 0.000 0.000 0.208 190 L C 2.823 179.687 176.870 -0.010 0.000 1.077 190 L CA 0.603 55.432 54.840 -0.018 0.000 0.747 190 L CB -0.302 41.748 42.059 -0.014 0.000 0.896 190 L HN 0.185 nan 8.230 nan 0.000 0.432 191 L N -0.946 120.274 121.223 -0.006 0.000 2.291 191 L HA -0.039 4.301 4.340 0.000 0.000 0.214 191 L C 2.160 179.031 176.870 0.001 0.000 1.120 191 L CA 1.020 55.860 54.840 -0.002 0.000 0.799 191 L CB -0.700 41.359 42.059 0.001 0.000 0.925 191 L HN 0.319 nan 8.230 nan 0.000 0.446 192 G N -1.480 107.320 108.800 -0.000 0.000 3.159 192 G HA2 0.297 4.257 3.960 0.000 0.000 0.232 192 G HA3 0.297 4.257 3.960 0.000 0.000 0.232 192 G C 1.092 175.995 174.900 0.005 0.000 1.116 192 G CA 0.368 45.472 45.100 0.007 0.000 0.767 192 G HN 0.389 nan 8.290 nan 0.000 0.547 193 G N 0.756 109.552 108.800 -0.006 0.000 2.272 193 G HA2 -0.229 3.731 3.960 0.000 0.000 0.280 193 G HA3 -0.229 3.731 3.960 0.000 0.000 0.280 193 G C 0.053 174.938 174.900 -0.025 0.000 1.067 193 G CA 0.234 45.327 45.100 -0.013 0.000 0.902 193 G HN 0.459 nan 8.290 nan 0.000 0.500 194 K N -0.550 119.828 120.400 -0.037 0.000 2.340 194 K HA 0.495 4.815 4.320 0.000 0.000 0.244 194 K C -1.521 175.023 176.600 -0.092 0.000 0.973 194 K CA -1.849 54.401 56.287 -0.061 0.000 0.828 194 K CB 2.431 34.910 32.500 -0.035 0.000 1.226 194 K HN -0.019 nan 8.250 nan 0.000 0.437 195 P HA -0.144 nan 4.420 nan 0.000 0.222 195 P C 0.640 177.849 177.300 -0.151 0.000 1.147 195 P CA 1.153 64.144 63.100 -0.181 0.000 0.790 195 P CB 0.104 31.646 31.700 -0.263 0.000 0.780 196 G N 0.553 109.289 108.800 -0.105 0.000 2.338 196 G HA2 -0.173 3.788 3.960 0.000 0.000 0.296 196 G HA3 -0.173 3.788 3.960 0.000 0.000 0.296 196 G C 0.238 175.094 174.900 -0.074 0.000 1.040 196 G CA 0.232 45.289 45.100 -0.071 0.000 1.004 196 G HN 0.553 nan 8.290 nan 0.000 0.509 197 V N -3.054 116.808 119.914 -0.086 0.000 3.295 197 V HA 0.941 5.061 4.120 0.000 0.000 0.308 197 V C 0.503 176.585 176.094 -0.020 0.000 1.068 197 V CA -0.157 62.114 62.300 -0.047 0.000 1.062 197 V CB 1.931 33.731 31.823 -0.038 0.000 1.162 197 V HN 0.460 nan 8.190 nan 0.000 0.456 198 T N 1.499 116.053 114.554 0.000 0.000 2.906 198 T HA 0.504 4.854 4.350 0.000 0.000 0.302 198 T C -0.598 173.941 174.700 -0.269 0.000 1.002 198 T CA -0.258 61.726 62.100 -0.192 0.000 0.988 198 T CB 1.106 69.813 68.868 -0.269 0.000 0.972 198 T HN 0.676 nan 8.240 nan 0.000 0.447 199 V N 4.747 124.524 119.914 -0.229 0.000 2.406 199 V HA 0.458 4.578 4.120 0.000 0.000 0.272 199 V C -0.565 175.382 176.094 -0.244 0.000 1.043 199 V CA -0.638 61.614 62.300 -0.081 0.000 0.915 199 V CB 0.121 31.992 31.823 0.081 0.000 0.988 199 V HN 0.740 nan 8.190 nan 0.000 0.466 200 F N 3.455 123.431 119.950 0.043 0.000 2.404 200 F HA 0.386 4.913 4.527 0.000 0.000 0.354 200 F C 0.445 176.244 175.800 -0.002 0.000 1.122 200 F CA -0.695 57.300 58.000 -0.008 0.000 1.080 200 F CB 0.648 39.587 39.000 -0.102 0.000 1.131 200 F HN 0.607 nan 8.300 nan 0.000 0.471 201 H N 4.252 123.349 119.070 0.045 0.000 2.819 201 H HA 0.323 4.879 4.556 0.000 0.000 0.303 201 H C -0.590 174.643 175.328 -0.159 0.000 1.058 201 H CA -0.557 55.437 56.048 -0.089 0.000 1.471 201 H CB 0.545 30.113 29.762 -0.324 0.000 1.480 201 H HN 0.372 nan 8.280 nan 0.000 0.517 202 M N 4.909 124.103 119.600 -0.676 0.000 2.188 202 M HA 0.293 4.773 4.480 0.000 0.000 0.357 202 M C 0.899 176.776 176.300 -0.705 0.000 1.204 202 M CA -0.197 54.790 55.300 -0.521 0.000 1.095 202 M CB 1.177 33.616 32.600 -0.269 0.000 1.604 202 M HN 0.885 nan 8.290 nan 0.000 0.464 203 G N 1.354 109.918 108.800 -0.393 0.000 2.671 203 G HA2 0.384 4.344 3.960 0.000 0.000 0.275 203 G HA3 0.384 4.344 3.960 0.000 0.000 0.275 203 G C -0.376 174.467 174.900 -0.095 0.000 1.368 203 G CA -0.401 44.572 45.100 -0.211 0.000 1.044 203 G HN 0.628 nan 8.290 nan 0.000 0.543 204 D N 0.053 120.452 120.400 -0.002 0.000 2.587 204 D HA 0.223 4.863 4.640 0.000 0.000 0.233 204 D C 0.615 176.920 176.300 0.009 0.000 1.213 204 D CA 0.086 54.092 54.000 0.009 0.000 0.827 204 D CB 0.600 41.423 40.800 0.037 0.000 1.006 204 D HN 0.158 nan 8.370 nan 0.000 0.490 205 S N 0.001 115.697 115.700 -0.008 0.000 2.601 205 S HA 0.127 4.597 4.470 0.000 0.000 0.271 205 S C 1.453 176.045 174.600 -0.014 0.000 1.305 205 S CA -0.424 57.772 58.200 -0.006 0.000 1.022 205 S CB 1.373 64.564 63.200 -0.015 0.000 0.940 205 S HN 0.004 nan 8.310 nan 0.000 0.525 206 K N 2.208 122.604 120.400 -0.007 0.000 2.147 206 K HA -0.080 4.240 4.320 0.000 0.000 0.205 206 K C 1.864 178.458 176.600 -0.009 0.000 1.049 206 K CA 1.243 57.527 56.287 -0.005 0.000 0.936 206 K CB -0.109 32.390 32.500 -0.001 0.000 0.722 206 K HN 0.569 nan 8.250 nan 0.000 0.446 207 K N 0.712 121.103 120.400 -0.015 0.000 2.152 207 K HA -0.151 4.169 4.320 0.000 0.000 0.206 207 K C 1.426 178.004 176.600 -0.037 0.000 1.048 207 K CA 0.800 57.075 56.287 -0.020 0.000 0.933 207 K CB -0.323 32.161 32.500 -0.026 0.000 0.721 207 K HN 0.229 nan 8.250 nan 0.000 0.447 208 A N 1.067 123.853 122.820 -0.056 0.000 5.251 208 A HA -0.323 3.997 4.320 0.000 0.000 0.334 208 A C 1.221 178.710 177.584 -0.158 0.000 1.764 208 A CA 1.868 53.850 52.037 -0.091 0.000 0.708 208 A CB -1.572 17.394 19.000 -0.056 0.000 1.420 208 A HN 0.247 nan 8.150 nan 0.000 0.394 209 L N -0.069 121.045 121.223 -0.183 0.000 2.599 209 L HA -0.019 4.321 4.340 0.000 0.000 0.230 209 L C 2.320 179.008 176.870 -0.303 0.000 1.141 209 L CA 1.066 55.689 54.840 -0.362 0.000 0.877 209 L CB -0.375 41.380 42.059 -0.507 0.000 1.009 209 L HN 0.750 nan 8.230 nan 0.000 0.447 210 Q N 1.312 121.065 119.800 -0.079 0.000 2.152 210 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 210 Q C -0.600 175.371 176.000 -0.049 0.000 0.985 210 Q CA 2.147 57.968 55.803 0.030 0.000 0.863 210 Q CB -1.038 27.720 28.738 0.033 0.000 0.904 210 Q HN 0.276 nan 8.270 nan 0.000 0.422 211 P HA -0.075 nan 4.420 nan 0.000 0.217 211 P C 0.827 177.987 177.300 -0.234 0.000 1.151 211 P CA 1.121 64.137 63.100 -0.140 0.000 0.828 211 P CB -0.059 31.554 31.700 -0.145 0.000 0.788 212 I N -2.714 117.583 120.570 -0.456 0.000 2.394 212 I HA -0.232 3.938 4.170 0.000 0.000 0.251 212 I C 2.036 177.937 176.117 -0.360 0.000 1.136 212 I CA 1.487 62.420 61.300 -0.612 0.000 1.425 212 I CB -0.591 36.817 38.000 -0.987 0.000 1.079 212 I HN 0.005 nan 8.210 nan 0.000 0.425 213 Y N 0.962 121.191 120.300 -0.118 0.000 2.243 213 Y HA -0.191 4.359 4.550 0.000 0.000 0.293 213 Y C 2.391 178.281 175.900 -0.017 0.000 1.124 213 Y CA 0.564 58.648 58.100 -0.028 0.000 1.159 213 Y CB -0.119 38.331 38.460 -0.017 0.000 1.008 213 Y HN 0.118 nan 8.280 nan 0.000 0.527 214 D N 0.502 120.969 120.400 0.112 0.000 2.149 214 D HA -0.206 4.434 4.640 0.000 0.000 0.198 214 D C 2.066 178.404 176.300 0.064 0.000 0.990 214 D CA 1.050 55.094 54.000 0.073 0.000 0.839 214 D CB -0.422 40.403 40.800 0.042 0.000 0.948 214 D HN 0.317 nan 8.370 nan 0.000 0.460 215 L N -0.107 121.136 121.223 0.034 0.000 2.056 215 L HA -0.166 4.174 4.340 0.000 0.000 0.207 215 L C 1.983 178.898 176.870 0.076 0.000 1.078 215 L CA 0.903 55.773 54.840 0.051 0.000 0.749 215 L CB -0.123 41.948 42.059 0.021 0.000 0.901 215 L HN -0.043 nan 8.230 nan 0.000 0.433 216 L N 0.127 121.403 121.223 0.088 0.000 2.129 216 L HA -0.228 4.112 4.340 0.000 0.000 0.212 216 L C 2.623 179.548 176.870 0.091 0.000 1.087 216 L CA 1.557 56.462 54.840 0.108 0.000 0.757 216 L CB -0.919 41.237 42.059 0.160 0.000 0.896 216 L HN 0.335 nan 8.230 nan 0.000 0.434 217 E N -0.355 119.897 120.200 0.086 0.000 2.046 217 E HA -0.135 4.215 4.350 0.000 0.000 0.190 217 E C 1.764 178.401 176.600 0.063 0.000 0.982 217 E CA 1.089 57.529 56.400 0.067 0.000 0.800 217 E CB -0.293 29.443 29.700 0.060 0.000 0.756 217 E HN 0.528 nan 8.360 nan 0.000 0.449 218 N N -0.312 118.431 118.700 0.073 0.000 2.521 218 N HA -0.036 4.704 4.740 0.000 0.000 0.188 218 N C 0.330 175.892 175.510 0.087 0.000 1.146 218 N CA 0.422 53.520 53.050 0.080 0.000 0.893 218 N CB 0.029 38.577 38.487 0.103 0.000 0.975 218 N HN 0.248 nan 8.380 nan 0.000 0.451 219 C N -3.521 115.827 119.300 0.080 0.000 3.292 219 C HA 0.534 4.994 4.460 0.000 0.000 0.369 219 C C -0.644 174.384 174.990 0.064 0.000 1.664 219 C CA -0.966 58.097 59.018 0.076 0.000 1.204 219 C CB 1.118 28.909 27.740 0.086 0.000 1.978 219 C HN 0.033 nan 8.230 nan 0.000 0.435 220 D N -0.019 120.416 120.400 0.058 0.000 2.535 220 D HA 0.281 4.921 4.640 0.000 0.000 0.229 220 D C -0.009 176.320 176.300 0.050 0.000 1.238 220 D CA -0.027 54.003 54.000 0.049 0.000 0.824 220 D CB 0.835 41.657 40.800 0.038 0.000 1.045 220 D HN 0.504 nan 8.370 nan 0.000 0.500 221 V N 2.734 122.685 119.914 0.060 0.000 2.509 221 V HA 0.058 4.178 4.120 0.000 0.000 0.297 221 V C -1.786 174.348 176.094 0.067 0.000 1.014 221 V CA -0.954 61.383 62.300 0.062 0.000 1.127 221 V CB 0.098 31.970 31.823 0.081 0.000 0.925 221 V HN 0.063 nan 8.190 nan 0.000 0.480 222 P HA 0.037 nan 4.420 nan 0.000 0.265 222 P C 1.009 178.354 177.300 0.076 0.000 1.187 222 P CA 0.145 63.272 63.100 0.045 0.000 0.766 222 P CB 0.486 32.198 31.700 0.020 0.000 0.820 223 I N 2.476 123.090 120.570 0.072 0.000 2.756 223 I HA -0.207 3.963 4.170 0.000 0.000 0.262 223 I C 1.440 177.632 176.117 0.125 0.000 1.225 223 I CA 1.353 62.716 61.300 0.105 0.000 1.472 223 I CB -0.001 38.010 38.000 0.017 0.000 1.094 223 I HN 0.323 nan 8.210 nan 0.000 0.454 224 S N -0.244 115.504 115.700 0.080 0.000 2.660 224 S HA 0.044 4.514 4.470 0.000 0.000 0.223 224 S C 1.461 176.113 174.600 0.087 0.000 0.963 224 S CA 0.037 58.295 58.200 0.097 0.000 0.932 224 S CB -0.109 63.105 63.200 0.023 0.000 0.775 224 S HN 0.378 nan 8.310 nan 0.000 0.531 225 K N 0.248 120.723 120.400 0.125 0.000 2.399 225 K HA 0.332 4.652 4.320 0.000 0.000 0.196 225 K C -0.325 176.441 176.600 0.277 0.000 1.103 225 K CA -0.013 56.325 56.287 0.086 0.000 0.986 225 K CB 0.134 32.659 32.500 0.043 0.000 0.952 225 K HN 0.323 nan 8.250 nan 0.000 0.541 226 L N 2.498 123.948 121.223 0.378 0.000 2.295 226 L HA 0.295 4.635 4.340 0.000 0.000 0.288 226 L C -0.151 177.026 176.870 0.512 0.000 1.079 226 L CA -0.534 54.609 54.840 0.504 0.000 0.830 226 L CB -0.324 41.971 42.059 0.393 0.000 1.200 226 L HN -0.035 nan 8.230 nan 0.000 0.438 227 L N 7.955 129.473 121.223 0.492 0.000 2.295 227 L HA 0.664 5.004 4.340 0.000 0.000 0.281 227 L C -2.385 174.614 176.870 0.215 0.000 1.018 227 L CA -1.257 53.753 54.840 0.283 0.000 0.841 227 L CB 1.683 43.862 42.059 0.200 0.000 1.218 227 L HN 0.306 nan 8.230 nan 0.000 0.424 228 P HA 0.431 nan 4.420 nan 0.000 0.284 228 P C -1.146 176.140 177.300 -0.024 0.000 1.258 228 P CA -0.298 62.788 63.100 -0.023 0.000 0.824 228 P CB 1.821 33.344 31.700 -0.294 0.000 1.038 229 T N 0.329 114.901 114.554 0.030 0.000 2.926 229 T HA 0.330 4.680 4.350 0.000 0.000 0.289 229 T C -0.461 174.306 174.700 0.112 0.000 1.054 229 T CA -0.266 61.854 62.100 0.033 0.000 1.015 229 T CB 0.222 69.153 68.868 0.105 0.000 1.167 229 T HN 0.489 nan 8.240 nan 0.000 0.526 230 H N -1.109 117.868 119.070 -0.155 0.000 2.861 230 H HA -0.154 4.402 4.556 0.000 0.000 0.289 230 H C 1.327 176.609 175.328 -0.077 0.000 1.176 230 H CA 0.592 56.571 56.048 -0.115 0.000 1.146 230 H CB -2.370 27.310 29.762 -0.137 0.000 1.330 230 H HN 0.454 nan 8.280 nan 0.000 0.379 231 V N -1.331 118.595 119.914 0.019 0.000 2.720 231 V HA -0.253 3.867 4.120 0.000 0.000 0.256 231 V C 1.657 177.883 176.094 0.220 0.000 1.082 231 V CA 2.065 64.382 62.300 0.027 0.000 1.101 231 V CB -0.462 31.304 31.823 -0.094 0.000 0.693 231 V HN 0.765 nan 8.190 nan 0.000 0.479 232 N N 1.140 119.987 118.700 0.245 0.000 2.362 232 N HA 0.021 4.761 4.740 0.000 0.000 0.211 232 N C 1.585 177.140 175.510 0.074 0.000 1.170 232 N CA 0.247 53.435 53.050 0.230 0.000 0.828 232 N CB -0.259 38.279 38.487 0.085 0.000 1.034 232 N HN 0.722 nan 8.380 nan 0.000 0.475 233 R N 0.383 120.934 120.500 0.085 0.000 2.161 233 R HA 0.022 4.362 4.340 0.000 0.000 0.213 233 R C -0.159 176.163 176.300 0.037 0.000 1.055 233 R CA 0.569 56.703 56.100 0.057 0.000 0.996 233 R CB -0.289 30.048 30.300 0.061 0.000 0.901 233 R HN 0.399 nan 8.270 nan 0.000 0.456 234 N N -0.002 118.728 118.700 0.049 0.000 2.371 234 N HA -0.028 4.712 4.740 0.000 0.000 0.280 234 N C 0.410 175.962 175.510 0.070 0.000 1.084 234 N CA -0.202 52.871 53.050 0.037 0.000 0.892 234 N CB 2.376 40.879 38.487 0.027 0.000 1.653 234 N HN -0.095 nan 8.380 nan 0.000 0.480 235 V N 1.965 121.907 119.914 0.046 0.000 2.287 235 V HA -0.072 4.048 4.120 0.000 0.000 0.248 235 V C -0.924 175.241 176.094 0.118 0.000 1.053 235 V CA 1.744 64.089 62.300 0.075 0.000 1.027 235 V CB -1.348 30.489 31.823 0.024 0.000 0.646 235 V HN 0.635 nan 8.190 nan 0.000 0.447 236 P HA -0.175 nan 4.420 nan 0.000 0.216 236 P C 2.177 179.518 177.300 0.068 0.000 1.153 236 P CA 1.950 65.088 63.100 0.062 0.000 0.858 236 P CB -0.248 31.474 31.700 0.036 0.000 0.789 237 L N -1.865 119.396 121.223 0.063 0.000 2.072 237 L HA -0.126 4.214 4.340 0.000 0.000 0.205 237 L C 2.191 179.094 176.870 0.054 0.000 1.079 237 L CA 1.791 56.651 54.840 0.032 0.000 0.752 237 L CB -1.051 41.010 42.059 0.004 0.000 0.906 237 L HN -0.054 nan 8.230 nan 0.000 0.436 238 F N 1.496 121.434 119.950 -0.021 0.000 2.095 238 F HA -0.259 4.269 4.527 0.000 0.000 0.298 238 F C 2.540 178.344 175.800 0.006 0.000 1.104 238 F CA 1.827 59.818 58.000 -0.014 0.000 1.232 238 F CB -0.102 38.890 39.000 -0.014 0.000 0.987 238 F HN 0.139 nan 8.300 nan 0.000 0.475 239 E N 0.241 120.563 120.200 0.203 0.000 2.070 239 E HA -0.295 4.055 4.350 0.000 0.000 0.197 239 E C 2.227 178.834 176.600 0.013 0.000 1.004 239 E CA 1.622 58.092 56.400 0.117 0.000 0.805 239 E CB -0.631 29.143 29.700 0.122 0.000 0.744 239 E HN 0.623 nan 8.360 nan 0.000 0.451 240 Q N -0.262 119.548 119.800 0.017 0.000 2.084 240 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 240 Q C 2.152 178.164 176.000 0.020 0.000 0.978 240 Q CA 1.237 57.065 55.803 0.041 0.000 0.844 240 Q CB -0.111 28.657 28.738 0.049 0.000 0.898 240 Q HN 0.240 nan 8.270 nan 0.000 0.426 241 A N 0.554 123.310 122.820 -0.107 0.000 1.908 241 A HA -0.208 4.112 4.320 0.000 0.000 0.218 241 A C 1.946 179.477 177.584 -0.088 0.000 1.181 241 A CA 1.169 53.124 52.037 -0.137 0.000 0.627 241 A CB -0.568 18.244 19.000 -0.313 0.000 0.818 241 A HN 0.292 nan 8.150 nan 0.000 0.445 242 L N -0.275 120.813 121.223 -0.226 0.000 2.017 242 L HA -0.138 4.202 4.340 0.000 0.000 0.208 242 L C 2.505 179.361 176.870 -0.023 0.000 1.073 242 L CA 2.070 56.815 54.840 -0.158 0.000 0.745 242 L CB -0.779 41.189 42.059 -0.151 0.000 0.894 242 L HN 0.413 nan 8.230 nan 0.000 0.432 243 E N -1.053 119.164 120.200 0.029 0.000 2.110 243 E HA -0.270 4.080 4.350 0.000 0.000 0.193 243 E C 2.238 178.911 176.600 0.122 0.000 0.988 243 E CA 1.054 57.494 56.400 0.067 0.000 0.804 243 E CB -0.245 29.506 29.700 0.086 0.000 0.745 243 E HN 0.444 nan 8.360 nan 0.000 0.458 244 F N 0.857 120.831 119.950 0.040 0.000 2.186 244 F HA -0.077 4.450 4.527 0.000 0.000 0.299 244 F C 2.096 177.899 175.800 0.004 0.000 1.090 244 F CA 1.530 59.569 58.000 0.065 0.000 1.307 244 F CB -0.316 38.662 39.000 -0.036 0.000 1.019 244 F HN 0.025 nan 8.300 nan 0.000 0.489 245 A N 0.189 122.982 122.820 -0.046 0.000 2.014 245 A HA -0.101 4.219 4.320 0.000 0.000 0.218 245 A C 2.328 179.832 177.584 -0.134 0.000 1.163 245 A CA 1.070 53.028 52.037 -0.132 0.000 0.652 245 A CB -0.710 18.257 19.000 -0.055 0.000 0.808 245 A HN 0.405 nan 8.150 nan 0.000 0.449 246 R N -0.232 120.217 120.500 -0.084 0.000 2.235 246 R HA 0.005 4.345 4.340 0.000 0.000 0.213 246 R C 1.014 177.262 176.300 -0.086 0.000 1.059 246 R CA 0.946 57.008 56.100 -0.063 0.000 0.997 246 R CB -0.065 30.218 30.300 -0.030 0.000 0.884 246 R HN 0.412 nan 8.270 nan 0.000 0.462 247 K N -1.159 119.156 120.400 -0.141 0.000 2.417 247 K HA 0.105 4.425 4.320 0.000 0.000 0.196 247 K C 0.637 177.125 176.600 -0.186 0.000 1.023 247 K CA 0.544 56.744 56.287 -0.145 0.000 1.122 247 K CB 1.018 33.443 32.500 -0.125 0.000 0.850 247 K HN 0.355 nan 8.250 nan 0.000 0.521 248 G N 0.713 109.391 108.800 -0.203 0.000 2.218 248 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 248 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 248 G C 0.403 175.171 174.900 -0.220 0.000 0.994 248 G CA -0.343 44.659 45.100 -0.163 0.000 0.637 248 G HN 0.465 nan 8.290 nan 0.000 0.505 249 G N -0.374 108.133 108.800 -0.488 0.000 2.537 249 G HA2 0.569 4.529 3.960 0.000 0.000 0.273 249 G HA3 0.569 4.529 3.960 0.000 0.000 0.273 249 G C -0.089 174.693 174.900 -0.195 0.000 1.189 249 G CA 0.704 45.473 45.100 -0.553 0.000 0.881 249 G HN 0.469 nan 8.290 nan 0.000 0.535 250 T N 0.411 115.007 114.554 0.070 0.000 2.925 250 T HA 0.553 4.903 4.350 0.000 0.000 0.285 250 T C 0.171 174.899 174.700 0.047 0.000 1.021 250 T CA -0.138 61.968 62.100 0.010 0.000 1.042 250 T CB 1.149 69.948 68.868 -0.115 0.000 1.037 250 T HN 0.584 nan 8.240 nan 0.000 0.481 251 I N -0.523 120.013 120.570 -0.058 0.000 2.608 251 I HA 0.766 4.936 4.170 0.000 0.000 0.295 251 I C -1.313 174.710 176.117 -0.157 0.000 1.049 251 I CA -1.051 60.205 61.300 -0.074 0.000 1.063 251 I CB 2.282 40.238 38.000 -0.073 0.000 1.248 251 I HN 0.354 nan 8.210 nan 0.000 0.424 252 D N 5.515 125.821 120.400 -0.158 0.000 2.256 252 D HA 0.591 5.231 4.640 0.000 0.000 0.240 252 D C -0.963 175.244 176.300 -0.154 0.000 1.062 252 D CA -0.280 53.617 54.000 -0.172 0.000 0.832 252 D CB 1.674 42.371 40.800 -0.171 0.000 1.135 252 D HN 0.557 nan 8.370 nan 0.000 0.484 253 I N 2.664 123.145 120.570 -0.148 0.000 2.377 253 I HA 0.267 4.437 4.170 0.000 0.000 0.293 253 I C 0.235 176.228 176.117 -0.206 0.000 0.987 253 I CA -0.767 60.458 61.300 -0.125 0.000 1.185 253 I CB 1.945 39.914 38.000 -0.052 0.000 1.341 253 I HN 0.369 nan 8.210 nan 0.000 0.455 254 T N 0.763 115.152 114.554 -0.275 0.000 2.743 254 T HA 0.137 4.487 4.350 0.000 0.000 0.293 254 T C 0.967 175.548 174.700 -0.198 0.000 0.945 254 T CA -0.750 61.152 62.100 -0.330 0.000 1.030 254 T CB 1.227 69.733 68.868 -0.604 0.000 0.912 254 T HN 0.696 nan 8.240 nan 0.000 0.483 255 S N 1.701 117.304 115.700 -0.162 0.000 2.603 255 S HA -0.069 4.401 4.470 0.000 0.000 0.229 255 S C 1.635 176.176 174.600 -0.098 0.000 0.972 255 S CA 0.217 58.343 58.200 -0.123 0.000 0.935 255 S CB -0.674 62.458 63.200 -0.114 0.000 0.769 255 S HN 0.826 nan 8.310 nan 0.000 0.536 256 S N 0.591 116.229 115.700 -0.104 0.000 2.575 256 S HA 0.410 4.880 4.470 0.000 0.000 0.215 256 S C 0.321 174.897 174.600 -0.040 0.000 0.966 256 S CA -0.596 57.563 58.200 -0.069 0.000 0.911 256 S CB -0.466 62.697 63.200 -0.062 0.000 0.780 256 S HN 0.560 nan 8.310 nan 0.000 0.514 257 I N 2.794 123.333 120.570 -0.051 0.000 2.378 257 I HA 0.325 4.495 4.170 0.000 0.000 0.291 257 I C -0.287 175.806 176.117 -0.041 0.000 0.992 257 I CA -0.715 60.569 61.300 -0.026 0.000 1.154 257 I CB 1.946 39.938 38.000 -0.014 0.000 1.315 257 I HN 0.104 nan 8.210 nan 0.000 0.448 258 D N 3.082 123.465 120.400 -0.029 0.000 2.398 258 D HA 0.098 4.738 4.640 0.000 0.000 0.210 258 D C -0.021 176.258 176.300 -0.036 0.000 1.094 258 D CA 0.008 53.988 54.000 -0.034 0.000 0.839 258 D CB 0.380 41.167 40.800 -0.022 0.000 0.963 258 D HN 0.613 nan 8.370 nan 0.000 0.506 259 E N -1.107 119.073 120.200 -0.033 0.000 2.390 259 E HA 0.339 4.689 4.350 0.000 0.000 0.280 259 E C -2.473 174.108 176.600 -0.032 0.000 0.992 259 E CA -1.453 54.925 56.400 -0.037 0.000 0.790 259 E CB 1.112 30.799 29.700 -0.022 0.000 1.248 259 E HN -0.216 nan 8.360 nan 0.000 0.447 260 P HA 0.045 nan 4.420 nan 0.000 0.236 260 P C -0.248 176.987 177.300 -0.109 0.000 1.177 260 P CA 0.310 63.375 63.100 -0.058 0.000 0.773 260 P CB 0.319 31.991 31.700 -0.045 0.000 0.878 261 V N 0.878 120.701 119.914 -0.152 0.000 2.349 261 V HA 0.521 4.641 4.120 0.000 0.000 0.284 261 V C 0.665 176.645 176.094 -0.189 0.000 1.014 261 V CA -1.264 60.877 62.300 -0.264 0.000 0.826 261 V CB 0.836 32.329 31.823 -0.550 0.000 1.009 261 V HN 0.110 nan 8.190 nan 0.000 0.431 262 A N 6.989 129.725 122.820 -0.141 0.000 2.366 262 A HA 0.511 4.831 4.320 0.000 0.000 0.250 262 A C -1.368 176.132 177.584 -0.141 0.000 1.099 262 A CA -0.669 51.306 52.037 -0.103 0.000 0.794 262 A CB -0.043 18.927 19.000 -0.051 0.000 1.056 262 A HN 0.637 nan 8.150 nan 0.000 0.499 263 P HA -0.171 nan 4.420 nan 0.000 0.211 263 P C 1.774 178.941 177.300 -0.223 0.000 1.179 263 P CA 2.549 65.556 63.100 -0.154 0.000 0.910 263 P CB -0.015 31.600 31.700 -0.142 0.000 0.785 264 A N -0.052 122.608 122.820 -0.268 0.000 1.873 264 A HA -0.296 4.024 4.320 0.000 0.000 0.218 264 A C 2.350 179.557 177.584 -0.627 0.000 1.193 264 A CA 2.410 54.158 52.037 -0.481 0.000 0.629 264 A CB -1.689 17.041 19.000 -0.450 0.000 0.826 264 A HN 0.201 nan 8.150 nan 0.000 0.447 265 E N -0.143 119.802 120.200 -0.426 0.000 2.171 265 E HA -0.105 4.245 4.350 0.000 0.000 0.197 265 E C 1.840 178.298 176.600 -0.237 0.000 0.997 265 E CA 1.730 57.978 56.400 -0.252 0.000 0.810 265 E CB -0.663 28.993 29.700 -0.074 0.000 0.738 265 E HN 0.472 nan 8.360 nan 0.000 0.467 266 G N 0.415 109.076 108.800 -0.233 0.000 2.404 266 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 266 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 266 G C 1.646 176.589 174.900 0.072 0.000 1.189 266 G CA 0.789 45.843 45.100 -0.076 0.000 0.789 266 G HN 0.318 nan 8.290 nan 0.000 0.533 267 I N 1.581 122.082 120.570 -0.114 0.000 2.286 267 I HA -0.162 4.008 4.170 0.000 0.000 0.248 267 I C 3.249 179.327 176.117 -0.066 0.000 1.115 267 I CA 0.844 62.047 61.300 -0.161 0.000 1.392 267 I CB -0.218 37.546 38.000 -0.393 0.000 1.065 267 I HN 0.243 nan 8.210 nan 0.000 0.418 268 A N 1.181 123.941 122.820 -0.100 0.000 1.845 268 A HA -0.217 4.103 4.320 0.000 0.000 0.215 268 A C 2.387 180.113 177.584 0.236 0.000 1.195 268 A CA 1.621 53.795 52.037 0.229 0.000 0.616 268 A CB -0.669 18.352 19.000 0.036 0.000 0.832 268 A HN 0.257 nan 8.150 nan 0.000 0.443 269 R N -0.416 120.183 120.500 0.165 0.000 2.139 269 R HA -0.147 4.193 4.340 0.000 0.000 0.243 269 R C 2.334 178.766 176.300 0.219 0.000 1.145 269 R CA 1.277 57.498 56.100 0.202 0.000 0.976 269 R CB -0.489 29.948 30.300 0.229 0.000 0.866 269 R HN 0.563 nan 8.270 nan 0.000 0.449 270 A N 0.254 123.206 122.820 0.221 0.000 1.877 270 A HA -0.124 4.196 4.320 0.000 0.000 0.216 270 A C 2.302 179.958 177.584 0.120 0.000 1.186 270 A CA 1.503 53.623 52.037 0.139 0.000 0.620 270 A CB -0.570 18.486 19.000 0.093 0.000 0.822 270 A HN 0.128 nan 8.150 nan 0.000 0.443 271 V N 0.214 120.230 119.914 0.170 0.000 2.287 271 V HA -0.358 3.762 4.120 0.000 0.000 0.248 271 V C 2.665 178.808 176.094 0.082 0.000 1.053 271 V CA 2.369 64.753 62.300 0.140 0.000 1.027 271 V CB -1.088 30.852 31.823 0.195 0.000 0.646 271 V HN 0.670 nan 8.190 nan 0.000 0.447 272 Q N 0.139 119.995 119.800 0.094 0.000 2.096 272 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 272 Q C 2.308 178.344 176.000 0.059 0.000 0.982 272 Q CA 1.806 57.648 55.803 0.066 0.000 0.850 272 Q CB -0.484 28.305 28.738 0.086 0.000 0.901 272 Q HN 0.670 nan 8.270 nan 0.000 0.422 273 A N 0.511 123.376 122.820 0.074 0.000 2.172 273 A HA 0.142 4.462 4.320 0.000 0.000 0.216 273 A C 1.410 179.016 177.584 0.036 0.000 1.154 273 A CA 0.939 53.010 52.037 0.057 0.000 0.701 273 A CB -0.574 18.463 19.000 0.062 0.000 0.789 273 A HN 0.501 nan 8.150 nan 0.000 0.465 274 G N -0.717 108.106 108.800 0.037 0.000 2.370 274 G HA2 -0.131 3.829 3.960 0.000 0.000 0.268 274 G HA3 -0.131 3.829 3.960 0.000 0.000 0.268 274 G C -0.351 174.561 174.900 0.019 0.000 1.122 274 G CA 0.063 45.177 45.100 0.024 0.000 0.963 274 G HN 0.348 nan 8.290 nan 0.000 0.500 275 I N 0.384 120.970 120.570 0.028 0.000 2.378 275 I HA 0.329 4.499 4.170 0.000 0.000 0.291 275 I C -1.928 174.204 176.117 0.026 0.000 0.992 275 I CA -2.867 58.442 61.300 0.015 0.000 1.154 275 I CB 1.260 39.264 38.000 0.006 0.000 1.315 275 I HN -0.099 nan 8.210 nan 0.000 0.448 276 P HA 0.172 nan 4.420 nan 0.000 0.265 276 P C 1.199 178.517 177.300 0.030 0.000 1.193 276 P CA -0.192 62.924 63.100 0.026 0.000 0.765 276 P CB 0.799 32.509 31.700 0.017 0.000 0.823 277 L N 2.185 123.437 121.223 0.049 0.000 2.263 277 L HA -0.261 4.079 4.340 0.000 0.000 0.216 277 L C 2.227 179.109 176.870 0.021 0.000 1.111 277 L CA 1.457 56.323 54.840 0.043 0.000 0.773 277 L CB -0.730 41.369 42.059 0.068 0.000 0.906 277 L HN 0.472 nan 8.230 nan 0.000 0.439 278 A N 0.180 123.016 122.820 0.027 0.000 1.986 278 A HA -0.197 4.123 4.320 0.000 0.000 0.220 278 A C 2.110 179.709 177.584 0.025 0.000 1.171 278 A CA 1.396 53.451 52.037 0.030 0.000 0.640 278 A CB -0.375 18.645 19.000 0.033 0.000 0.811 278 A HN 0.393 nan 8.150 nan 0.000 0.451 279 R N -0.795 119.709 120.500 0.007 0.000 2.568 279 R HA 0.289 4.629 4.340 0.000 0.000 0.288 279 R C -1.130 175.139 176.300 -0.051 0.000 1.077 279 R CA -0.001 56.092 56.100 -0.010 0.000 1.102 279 R CB 0.221 30.510 30.300 -0.019 0.000 1.278 279 R HN 0.262 nan 8.270 nan 0.000 0.560 280 V N 0.769 120.650 119.914 -0.055 0.000 2.569 280 V HA 0.256 4.376 4.120 0.000 0.000 0.301 280 V C 0.015 176.049 176.094 -0.100 0.000 1.044 280 V CA -0.784 61.467 62.300 -0.082 0.000 0.874 280 V CB 2.045 33.834 31.823 -0.057 0.000 1.002 280 V HN 0.262 nan 8.190 nan 0.000 0.424 281 T N 2.403 116.874 114.554 -0.139 0.000 2.930 281 T HA 0.861 5.211 4.350 0.000 0.000 0.290 281 T C -1.134 173.481 174.700 -0.142 0.000 1.052 281 T CA -0.836 61.183 62.100 -0.135 0.000 1.017 281 T CB 2.204 70.975 68.868 -0.161 0.000 1.137 281 T HN 0.447 nan 8.240 nan 0.000 0.511 282 L N 2.301 123.442 121.223 -0.137 0.000 2.376 282 L HA 0.733 5.073 4.340 0.000 0.000 0.275 282 L C -0.179 176.620 176.870 -0.120 0.000 0.987 282 L CA -0.143 54.607 54.840 -0.151 0.000 0.828 282 L CB 1.769 43.716 42.059 -0.187 0.000 1.249 282 L HN 1.097 nan 8.230 nan 0.000 0.409 283 S N 1.695 117.319 115.700 -0.126 0.000 2.648 283 S HA 0.649 5.119 4.470 0.000 0.000 0.305 283 S C 0.615 175.167 174.600 -0.081 0.000 1.094 283 S CA 0.072 58.233 58.200 -0.065 0.000 0.983 283 S CB 1.623 64.787 63.200 -0.060 0.000 1.101 283 S HN 0.766 nan 8.310 nan 0.000 0.514 284 S N -0.128 115.580 115.700 0.014 0.000 2.499 284 S HA 0.131 4.601 4.470 0.000 0.000 0.225 284 S C 0.509 175.079 174.600 -0.051 0.000 1.050 284 S CA 0.923 59.102 58.200 -0.036 0.000 0.928 284 S CB -0.802 62.401 63.200 0.005 0.000 0.803 284 S HN 1.059 nan 8.310 nan 0.000 0.506 285 D N 1.402 121.862 120.400 0.100 0.000 2.870 285 D HA -0.091 4.550 4.640 0.000 0.000 0.228 285 D C 0.341 176.711 176.300 0.117 0.000 1.147 285 D CA 0.921 55.095 54.000 0.291 0.000 0.757 285 D CB -1.646 39.323 40.800 0.282 0.000 1.091 285 D HN 0.722 nan 8.370 nan 0.000 0.429 286 G N 0.262 108.966 108.800 -0.159 0.000 2.559 286 G HA2 0.209 4.169 3.960 0.000 0.000 0.235 286 G HA3 0.209 4.169 3.960 0.000 0.000 0.235 286 G C 0.709 175.546 174.900 -0.105 0.000 1.266 286 G CA 0.401 45.140 45.100 -0.601 0.000 0.847 286 G HN 0.572 nan 8.290 nan 0.000 0.583 287 N N -0.348 118.281 118.700 -0.118 0.000 2.741 287 N HA -0.208 4.532 4.740 0.000 0.000 0.251 287 N C 1.134 176.683 175.510 0.064 0.000 1.112 287 N CA 0.662 53.744 53.050 0.054 0.000 0.750 287 N CB -0.750 37.839 38.487 0.170 0.000 1.119 287 N HN 0.777 nan 8.380 nan 0.000 0.561 288 G N -0.612 108.219 108.800 0.051 0.000 3.380 288 G HA2 0.530 4.490 3.960 0.000 0.000 0.188 288 G HA3 0.530 4.490 3.960 0.000 0.000 0.188 288 G C 0.088 174.944 174.900 -0.073 0.000 1.892 288 G CA 1.064 46.125 45.100 -0.065 0.000 0.912 288 G HN 0.665 nan 8.290 nan 0.000 0.609 305 A N 4.739 127.528 122.820 -0.050 0.000 2.445 305 A HA 0.851 5.171 4.320 0.000 0.000 0.242 305 A C 0.755 178.224 177.584 -0.192 0.000 1.075 305 A CA 0.644 52.620 52.037 -0.101 0.000 0.777 305 A CB 0.793 19.732 19.000 -0.101 0.000 1.013 305 A HN 2.001 nan 8.150 nan 0.000 0.493 306 G N -0.992 107.682 108.800 -0.210 0.000 2.788 306 G HA2 0.562 4.522 3.960 0.000 0.000 0.293 306 G HA3 0.562 4.522 3.960 0.000 0.000 0.293 306 G C -0.515 174.158 174.900 -0.377 0.000 1.305 306 G CA -0.509 44.455 45.100 -0.227 0.000 1.005 306 G HN 0.487 nan 8.290 nan 0.000 0.496 307 F N 0.138 120.119 119.950 0.052 0.000 2.664 307 F HA 0.168 4.695 4.527 0.000 0.000 0.303 307 F C 2.489 178.321 175.800 0.054 0.000 1.092 307 F CA -0.095 57.938 58.000 0.056 0.000 1.305 307 F CB 0.596 39.640 39.000 0.073 0.000 1.054 307 F HN 0.519 nan 8.300 nan 0.000 0.565 308 E N 0.363 120.661 120.200 0.165 0.000 2.077 308 E HA -0.227 4.123 4.350 0.000 0.000 0.193 308 E C 1.820 178.468 176.600 0.079 0.000 0.989 308 E CA 2.018 58.490 56.400 0.120 0.000 0.800 308 E CB -1.448 28.299 29.700 0.078 0.000 0.746 308 E HN 0.420 nan 8.360 nan 0.000 0.452 309 T N -0.622 113.953 114.554 0.035 0.000 2.996 309 T HA -0.060 4.290 4.350 0.000 0.000 0.271 309 T C 2.048 176.731 174.700 -0.029 0.000 1.126 309 T CA 0.895 62.991 62.100 -0.006 0.000 1.103 309 T CB -0.376 68.470 68.868 -0.037 0.000 0.870 309 T HN 0.136 nan 8.240 nan 0.000 0.528 310 L N -0.246 120.978 121.223 0.001 0.000 2.049 310 L HA 0.168 4.508 4.340 0.000 0.000 0.203 310 L C 2.768 179.552 176.870 -0.144 0.000 1.074 310 L CA 0.790 55.572 54.840 -0.096 0.000 0.749 310 L CB -0.513 41.519 42.059 -0.045 0.000 0.907 310 L HN 0.247 nan 8.230 nan 0.000 0.439 311 L N 0.195 121.444 121.223 0.044 0.000 2.141 311 L HA -0.174 4.166 4.340 0.000 0.000 0.209 311 L C 2.186 179.082 176.870 0.044 0.000 1.094 311 L CA 1.772 56.695 54.840 0.138 0.000 0.763 311 L CB -0.418 41.799 42.059 0.264 0.000 0.908 311 L HN 0.392 nan 8.230 nan 0.000 0.437 312 E N -0.775 119.437 120.200 0.020 0.000 2.150 312 E HA -0.154 4.196 4.350 0.000 0.000 0.193 312 E C 1.821 178.402 176.600 -0.032 0.000 0.985 312 E CA 1.553 57.956 56.400 0.005 0.000 0.814 312 E CB 0.098 29.802 29.700 0.008 0.000 0.752 312 E HN 0.473 nan 8.360 nan 0.000 0.466 313 T N 0.376 114.882 114.554 -0.080 0.000 2.951 313 T HA -0.063 4.287 4.350 0.000 0.000 0.268 313 T C 1.975 176.584 174.700 -0.152 0.000 1.073 313 T CA 0.499 62.522 62.100 -0.129 0.000 1.134 313 T CB 0.095 68.858 68.868 -0.175 0.000 0.884 313 T HN -0.031 nan 8.240 nan 0.000 0.479 314 V N 1.437 121.270 119.914 -0.136 0.000 2.239 314 V HA -0.179 3.941 4.120 0.000 0.000 0.242 314 V C 2.584 178.648 176.094 -0.050 0.000 1.038 314 V CA 1.526 63.757 62.300 -0.116 0.000 1.002 314 V CB -0.738 31.044 31.823 -0.068 0.000 0.641 314 V HN 0.431 nan 8.190 nan 0.000 0.449 315 Q N -0.195 119.600 119.800 -0.009 0.000 2.047 315 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 315 Q C 2.297 178.316 176.000 0.032 0.000 1.005 315 Q CA 2.500 58.313 55.803 0.016 0.000 0.866 315 Q CB -0.620 28.134 28.738 0.028 0.000 0.938 315 Q HN 0.503 nan 8.270 nan 0.000 0.414 316 V N 0.648 120.581 119.914 0.032 0.000 2.469 316 V HA -0.237 3.883 4.120 0.000 0.000 0.251 316 V C 2.105 178.285 176.094 0.143 0.000 1.064 316 V CA 1.248 63.597 62.300 0.082 0.000 1.066 316 V CB -0.419 31.448 31.823 0.074 0.000 0.667 316 V HN 0.289 nan 8.190 nan 0.000 0.461 317 L N -0.457 120.791 121.223 0.041 0.000 2.093 317 L HA -0.056 4.284 4.340 0.000 0.000 0.208 317 L C 2.244 179.231 176.870 0.196 0.000 1.085 317 L CA 1.734 56.594 54.840 0.035 0.000 0.755 317 L CB -0.333 41.588 42.059 -0.230 0.000 0.904 317 L HN 0.166 nan 8.230 nan 0.000 0.435 318 V N -1.251 118.733 119.914 0.118 0.000 2.649 318 V HA -0.144 3.976 4.120 0.000 0.000 0.248 318 V C 2.304 178.468 176.094 0.116 0.000 1.054 318 V CA 1.365 63.738 62.300 0.122 0.000 1.073 318 V CB -0.305 31.548 31.823 0.050 0.000 0.699 318 V HN 0.391 nan 8.190 nan 0.000 0.463 319 K N 0.494 120.957 120.400 0.106 0.000 2.079 319 K HA -0.062 4.258 4.320 0.000 0.000 0.214 319 K C 1.877 178.532 176.600 0.091 0.000 1.024 319 K CA 1.255 57.592 56.287 0.083 0.000 0.948 319 K CB -0.281 32.256 32.500 0.062 0.000 0.830 319 K HN 0.250 nan 8.250 nan 0.000 0.452 320 D N -0.393 120.069 120.400 0.103 0.000 2.106 320 D HA -0.148 4.492 4.640 0.000 0.000 0.191 320 D C 0.378 176.659 176.300 -0.032 0.000 0.997 320 D CA 1.531 55.550 54.000 0.032 0.000 0.834 320 D CB -0.155 40.680 40.800 0.058 0.000 0.956 320 D HN 0.146 nan 8.370 nan 0.000 0.448 321 Y N 0.108 120.462 120.300 0.089 0.000 2.436 321 Y HA 0.264 4.814 4.550 0.000 0.000 0.336 321 Y C 0.760 176.741 175.900 0.133 0.000 1.318 321 Y CA -0.590 57.593 58.100 0.139 0.000 1.493 321 Y CB 0.649 39.270 38.460 0.268 0.000 1.547 321 Y HN -0.220 nan 8.280 nan 0.000 0.549 322 D N 0.955 121.510 120.400 0.258 0.000 3.123 322 D HA 0.177 4.817 4.640 0.000 0.000 0.305 322 D C -1.117 175.201 176.300 0.029 0.000 1.373 322 D CA 0.138 54.198 54.000 0.101 0.000 0.889 322 D CB -0.416 40.387 40.800 0.004 0.000 1.070 322 D HN 0.179 nan 8.370 nan 0.000 0.494 323 F N 1.017 121.017 119.950 0.083 0.000 2.378 323 F HA 0.182 4.709 4.527 0.000 0.000 0.325 323 F C 1.492 177.313 175.800 0.035 0.000 1.097 323 F CA -0.663 57.366 58.000 0.048 0.000 1.079 323 F CB 1.123 40.137 39.000 0.024 0.000 1.240 323 F HN -0.157 nan 8.300 nan 0.000 0.519 324 S N 1.712 117.542 115.700 0.217 0.000 2.672 324 S HA 0.391 4.861 4.470 0.000 0.000 0.276 324 S C 1.127 175.789 174.600 0.104 0.000 1.207 324 S CA -0.747 57.535 58.200 0.137 0.000 1.002 324 S CB 0.890 64.164 63.200 0.123 0.000 0.998 324 S HN 0.609 nan 8.310 nan 0.000 0.542 325 I N 1.251 121.828 120.570 0.011 0.000 2.151 325 I HA -0.246 3.924 4.170 0.000 0.000 0.243 325 I C 2.690 178.760 176.117 -0.078 0.000 1.080 325 I CA 1.647 62.851 61.300 -0.160 0.000 1.339 325 I CB -0.769 36.880 38.000 -0.585 0.000 1.039 325 I HN 0.703 nan 8.210 nan 0.000 0.409 326 S N 0.283 116.033 115.700 0.083 0.000 2.353 326 S HA -0.222 4.248 4.470 0.000 0.000 0.222 326 S C 1.681 176.350 174.600 0.115 0.000 1.035 326 S CA 1.616 59.914 58.200 0.164 0.000 1.025 326 S CB -0.353 62.985 63.200 0.231 0.000 0.902 326 S HN 0.429 nan 8.310 nan 0.000 0.440 327 D N 1.195 121.677 120.400 0.137 0.000 2.219 327 D HA 0.067 4.707 4.640 0.000 0.000 0.205 327 D C 1.993 178.360 176.300 0.111 0.000 0.970 327 D CA 0.942 55.042 54.000 0.166 0.000 0.851 327 D CB -0.310 40.653 40.800 0.271 0.000 0.943 327 D HN 0.365 nan 8.370 nan 0.000 0.488 328 A N 0.197 123.055 122.820 0.063 0.000 1.930 328 A HA -0.071 4.249 4.320 0.000 0.000 0.217 328 A C 2.335 179.861 177.584 -0.097 0.000 1.175 328 A CA 0.668 52.655 52.037 -0.084 0.000 0.627 328 A CB -0.593 18.371 19.000 -0.060 0.000 0.815 328 A HN 0.221 nan 8.150 nan 0.000 0.443 329 L N -0.804 120.405 121.223 -0.024 0.000 2.093 329 L HA -0.193 4.147 4.340 0.000 0.000 0.208 329 L C 2.778 179.651 176.870 0.006 0.000 1.085 329 L CA 1.131 55.980 54.840 0.015 0.000 0.755 329 L CB -0.547 41.563 42.059 0.086 0.000 0.904 329 L HN 0.383 nan 8.230 nan 0.000 0.435 330 R N 0.234 120.743 120.500 0.016 0.000 2.133 330 R HA -0.226 4.114 4.340 0.000 0.000 0.245 330 R C -0.401 175.889 176.300 -0.016 0.000 1.137 330 R CA 1.923 58.034 56.100 0.019 0.000 0.947 330 R CB -2.066 28.253 30.300 0.033 0.000 0.865 330 R HN 0.356 nan 8.270 nan 0.000 0.437 331 P HA -0.105 nan 4.420 nan 0.000 0.226 331 P C 0.729 177.965 177.300 -0.105 0.000 1.146 331 P CA 1.001 64.043 63.100 -0.096 0.000 0.773 331 P CB 0.135 31.745 31.700 -0.150 0.000 0.772 332 L N -2.175 118.982 121.223 -0.110 0.000 2.766 332 L HA 0.213 4.553 4.340 0.000 0.000 0.242 332 L C 1.250 178.143 176.870 0.038 0.000 1.136 332 L CA 0.758 55.520 54.840 -0.129 0.000 0.933 332 L CB -0.435 41.375 42.059 -0.414 0.000 1.241 332 L HN 0.039 nan 8.230 nan 0.000 0.522 333 T N -6.591 108.000 114.554 0.061 0.000 2.042 333 T HA 0.104 4.454 4.350 0.000 0.000 0.161 333 T C 1.511 176.256 174.700 0.075 0.000 0.728 333 T CA 0.565 62.730 62.100 0.109 0.000 0.909 333 T CB -0.375 68.578 68.868 0.140 0.000 2.974 333 T HN -0.044 nan 8.240 nan 0.000 0.385 334 S N 2.112 117.856 115.700 0.072 0.000 2.399 334 S HA -0.244 4.226 4.470 0.000 0.000 0.235 334 S C 2.159 176.791 174.600 0.054 0.000 1.063 334 S CA 2.346 60.582 58.200 0.059 0.000 1.070 334 S CB -1.676 61.559 63.200 0.058 0.000 0.904 334 S HN 0.610 nan 8.310 nan 0.000 0.456 335 S N 1.673 117.400 115.700 0.044 0.000 2.348 335 S HA -0.056 4.414 4.470 0.000 0.000 0.221 335 S C 2.060 176.701 174.600 0.068 0.000 1.033 335 S CA 1.364 59.590 58.200 0.042 0.000 1.010 335 S CB -0.818 62.386 63.200 0.006 0.000 0.891 335 S HN 0.478 nan 8.310 nan 0.000 0.442 336 V N 2.370 122.315 119.914 0.051 0.000 2.295 336 V HA -0.212 3.908 4.120 0.000 0.000 0.246 336 V C 2.732 178.885 176.094 0.099 0.000 1.049 336 V CA 1.726 64.071 62.300 0.076 0.000 1.024 336 V CB -1.419 30.436 31.823 0.055 0.000 0.648 336 V HN 0.550 nan 8.190 nan 0.000 0.447 337 A N 0.706 123.563 122.820 0.061 0.000 1.940 337 A HA -0.125 4.195 4.320 0.000 0.000 0.219 337 A C 2.350 179.946 177.584 0.019 0.000 1.176 337 A CA 2.041 54.091 52.037 0.023 0.000 0.631 337 A CB -1.176 17.842 19.000 0.030 0.000 0.814 337 A HN 0.572 nan 8.150 nan 0.000 0.446 338 G N -2.365 106.468 108.800 0.055 0.000 2.572 338 G HA2 -0.035 3.925 3.960 0.000 0.000 0.216 338 G HA3 -0.035 3.925 3.960 0.000 0.000 0.216 338 G C 1.297 176.240 174.900 0.071 0.000 1.133 338 G CA 0.871 46.000 45.100 0.048 0.000 0.791 338 G HN 0.523 nan 8.290 nan 0.000 0.538 339 F N 0.384 120.313 119.950 -0.035 0.000 2.387 339 F HA 0.321 4.848 4.527 0.000 0.000 0.294 339 F C 1.889 177.658 175.800 -0.051 0.000 1.093 339 F CA 0.656 58.638 58.000 -0.029 0.000 1.420 339 F CB 0.309 39.301 39.000 -0.013 0.000 1.086 339 F HN -0.004 nan 8.300 nan 0.000 0.531 340 L N 0.024 121.199 121.223 -0.080 0.000 2.640 340 L HA 0.159 4.499 4.340 0.000 0.000 0.230 340 L C 0.477 177.205 176.870 -0.235 0.000 1.123 340 L CA 0.124 54.838 54.840 -0.209 0.000 0.900 340 L CB -0.535 41.434 42.059 -0.150 0.000 1.146 340 L HN 0.168 nan 8.230 nan 0.000 0.484 341 N N 1.032 119.630 118.700 -0.170 0.000 2.725 341 N HA -0.220 4.520 4.740 0.000 0.000 0.249 341 N C -0.202 175.208 175.510 -0.167 0.000 1.103 341 N CA 0.405 53.369 53.050 -0.142 0.000 0.707 341 N CB -1.394 37.006 38.487 -0.145 0.000 1.043 341 N HN 0.298 nan 8.380 nan 0.000 0.553 342 L N 1.185 122.284 121.223 -0.206 0.000 2.449 342 L HA 0.069 4.409 4.340 0.000 0.000 0.266 342 L C 0.558 177.371 176.870 -0.095 0.000 1.321 342 L CA 0.022 54.703 54.840 -0.265 0.000 1.194 342 L CB -0.717 41.131 42.059 -0.352 0.000 1.384 342 L HN 0.136 nan 8.230 nan 0.000 0.438 343 T N 1.896 116.416 114.554 -0.057 0.000 2.867 343 T HA 0.078 4.428 4.350 0.000 0.000 0.290 343 T C 1.271 175.994 174.700 0.038 0.000 1.025 343 T CA 1.050 63.149 62.100 -0.002 0.000 1.146 343 T CB 0.508 69.381 68.868 0.009 0.000 1.024 343 T HN 0.953 nan 8.240 nan 0.000 0.519 344 G N 2.556 111.380 108.800 0.039 0.000 2.143 344 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 344 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 344 G C -0.012 174.931 174.900 0.070 0.000 0.991 344 G CA 0.352 45.485 45.100 0.055 0.000 0.689 344 G HN 0.709 nan 8.290 nan 0.000 0.522 345 K N -1.783 118.656 120.400 0.064 0.000 2.466 345 K HA 0.618 4.938 4.320 0.000 0.000 0.260 345 K C 1.189 177.831 176.600 0.070 0.000 1.011 345 K CA -0.568 55.768 56.287 0.082 0.000 0.871 345 K CB 1.684 34.254 32.500 0.117 0.000 1.404 345 K HN 1.163 nan 8.250 nan 0.000 0.450 346 G N 0.730 109.582 108.800 0.086 0.000 2.196 346 G HA2 -0.287 3.673 3.960 0.000 0.000 0.268 346 G HA3 -0.287 3.673 3.960 0.000 0.000 0.268 346 G C -0.292 174.655 174.900 0.078 0.000 0.975 346 G CA 0.634 45.787 45.100 0.089 0.000 0.648 346 G HN 0.527 nan 8.290 nan 0.000 0.538 347 E N -0.905 119.335 120.200 0.067 0.000 2.321 347 E HA 0.423 4.773 4.350 0.000 0.000 0.281 347 E C -0.602 176.028 176.600 0.050 0.000 0.910 347 E CA -0.887 55.549 56.400 0.059 0.000 0.770 347 E CB 1.615 31.345 29.700 0.050 0.000 1.225 347 E HN 0.211 nan 8.360 nan 0.000 0.417 348 I N 4.447 125.046 120.570 0.048 0.000 2.294 348 I HA 0.244 4.414 4.170 0.000 0.000 0.295 348 I C -0.782 175.352 176.117 0.029 0.000 1.098 348 I CA 0.101 61.423 61.300 0.036 0.000 1.277 348 I CB -0.072 37.949 38.000 0.035 0.000 1.434 348 I HN 0.185 nan 8.210 nan 0.000 0.498 349 L N 7.590 128.828 121.223 0.026 0.000 2.568 349 L HA 0.549 4.889 4.340 0.000 0.000 0.257 349 L C -2.639 174.244 176.870 0.021 0.000 1.024 349 L CA -1.572 53.281 54.840 0.021 0.000 0.854 349 L CB 1.691 43.764 42.059 0.023 0.000 1.460 349 L HN 0.186 nan 8.230 nan 0.000 0.409 350 P HA 0.320 nan 4.420 nan 0.000 0.267 350 P C 0.549 177.863 177.300 0.023 0.000 1.205 350 P CA 0.985 64.097 63.100 0.020 0.000 0.765 350 P CB 0.884 32.595 31.700 0.018 0.000 0.828 351 G N 2.675 111.490 108.800 0.026 0.000 2.493 351 G HA2 -0.210 3.751 3.960 0.000 0.000 0.206 351 G HA3 -0.210 3.751 3.960 0.000 0.000 0.206 351 G C 0.439 175.358 174.900 0.031 0.000 1.109 351 G CA -0.451 44.665 45.100 0.027 0.000 0.689 351 G HN 0.507 nan 8.290 nan 0.000 0.516 352 N N 2.517 121.236 118.700 0.032 0.000 2.340 352 N HA 0.390 5.130 4.740 0.000 0.000 0.236 352 N C -0.238 175.297 175.510 0.041 0.000 1.296 352 N CA 0.273 53.346 53.050 0.039 0.000 0.896 352 N CB 0.281 38.792 38.487 0.040 0.000 1.127 352 N HN 0.377 nan 8.380 nan 0.000 0.442 353 D N 0.033 120.465 120.400 0.052 0.000 2.382 353 D HA 0.140 4.780 4.640 0.000 0.000 0.245 353 D C -0.071 176.255 176.300 0.044 0.000 1.120 353 D CA -0.134 53.897 54.000 0.052 0.000 0.890 353 D CB 0.559 41.402 40.800 0.071 0.000 1.201 353 D HN 0.508 nan 8.370 nan 0.000 0.433 354 A N 2.434 125.274 122.820 0.034 0.000 2.900 354 A HA 0.010 4.330 4.320 0.000 0.000 0.246 354 A C -0.216 177.398 177.584 0.050 0.000 1.725 354 A CA -0.191 51.859 52.037 0.023 0.000 1.400 354 A CB -0.526 18.479 19.000 0.009 0.000 0.973 354 A HN 0.233 nan 8.150 nan 0.000 0.635 355 D N 0.902 121.335 120.400 0.055 0.000 2.411 355 D HA 0.515 5.155 4.640 0.000 0.000 0.225 355 D C -0.279 176.053 176.300 0.054 0.000 1.156 355 D CA 0.510 54.550 54.000 0.066 0.000 0.874 355 D CB 0.726 41.566 40.800 0.068 0.000 1.034 355 D HN 0.354 nan 8.370 nan 0.000 0.502 356 L N 1.474 122.747 121.223 0.084 0.000 2.333 356 L HA 0.589 4.929 4.340 0.000 0.000 0.263 356 L C -0.491 176.427 176.870 0.080 0.000 1.014 356 L CA -0.921 53.956 54.840 0.061 0.000 0.820 356 L CB 2.006 44.067 42.059 0.003 0.000 1.352 356 L HN 0.013 nan 8.230 nan 0.000 0.421 357 L N 2.134 123.366 121.223 0.015 0.000 2.406 357 L HA 0.533 4.873 4.340 0.000 0.000 0.272 357 L C -0.981 175.900 176.870 0.019 0.000 0.980 357 L CA -0.778 54.044 54.840 -0.030 0.000 0.831 357 L CB 2.132 44.072 42.059 -0.197 0.000 1.253 357 L HN 0.233 nan 8.230 nan 0.000 0.406 358 V N 4.616 124.566 119.914 0.060 0.000 2.364 358 V HA 0.424 4.544 4.120 0.000 0.000 0.272 358 V C 0.378 176.494 176.094 0.035 0.000 1.036 358 V CA -0.020 62.322 62.300 0.070 0.000 0.880 358 V CB 1.225 33.116 31.823 0.113 0.000 0.991 358 V HN 0.714 nan 8.190 nan 0.000 0.460 359 M N 3.433 123.053 119.600 0.034 0.000 2.777 359 M HA 0.542 5.022 4.480 0.000 0.000 0.307 359 M C 0.421 176.745 176.300 0.040 0.000 1.228 359 M CA -0.615 54.698 55.300 0.022 0.000 0.871 359 M CB 2.332 34.933 32.600 0.002 0.000 1.721 359 M HN 0.658 nan 8.290 nan 0.000 0.487 360 T N -2.743 111.831 114.554 0.034 0.000 2.824 360 T HA 0.337 4.687 4.350 0.000 0.000 0.277 360 T C -2.273 172.454 174.700 0.046 0.000 0.975 360 T CA -1.546 60.580 62.100 0.042 0.000 0.966 360 T CB 0.527 69.416 68.868 0.035 0.000 1.054 360 T HN 0.337 nan 8.240 nan 0.000 0.533 361 P HA 0.026 nan 4.420 nan 0.000 0.222 361 P C 0.745 178.067 177.300 0.037 0.000 1.147 361 P CA 0.766 63.905 63.100 0.064 0.000 0.790 361 P CB 0.014 31.760 31.700 0.077 0.000 0.780 362 E N -0.859 119.360 120.200 0.032 0.000 2.403 362 E HA 0.163 4.513 4.350 0.000 0.000 0.187 362 E C 0.097 176.708 176.600 0.019 0.000 1.073 362 E CA -0.091 56.325 56.400 0.025 0.000 0.888 362 E CB -0.956 28.761 29.700 0.028 0.000 1.035 362 E HN 0.074 nan 8.360 nan 0.000 0.471 363 L N 0.588 121.817 121.223 0.010 0.000 3.632 363 L HA -0.299 4.041 4.340 0.000 0.000 0.510 363 L C -0.548 176.339 176.870 0.028 0.000 1.299 363 L CA 0.482 55.327 54.840 0.009 0.000 0.829 363 L CB -1.379 40.683 42.059 0.004 0.000 1.559 363 L HN 0.210 nan 8.230 nan 0.000 0.857 364 R N 1.103 121.618 120.500 0.025 0.000 2.352 364 R HA 0.518 4.858 4.340 0.000 0.000 0.304 364 R C 0.201 176.512 176.300 0.018 0.000 1.104 364 R CA -0.988 55.129 56.100 0.028 0.000 0.991 364 R CB 1.189 31.506 30.300 0.027 0.000 1.140 364 R HN 0.222 nan 8.270 nan 0.000 0.540 365 I N 3.236 123.813 120.570 0.011 0.000 3.114 365 I HA -0.278 3.892 4.170 0.000 0.000 0.320 365 I C 1.201 177.314 176.117 -0.006 0.000 1.230 365 I CA 1.149 62.441 61.300 -0.013 0.000 1.440 365 I CB 0.243 38.221 38.000 -0.037 0.000 1.334 365 I HN 0.626 nan 8.210 nan 0.000 0.532 366 E N 4.815 125.014 120.200 -0.001 0.000 2.207 366 E HA 0.114 4.464 4.350 0.000 0.000 0.197 366 E C 0.055 176.648 176.600 -0.012 0.000 0.914 366 E CA 0.186 56.588 56.400 0.003 0.000 0.914 366 E CB 0.296 30.008 29.700 0.020 0.000 0.893 366 E HN 0.648 nan 8.360 nan 0.000 0.479 367 Q N 0.858 120.657 119.800 -0.001 0.000 2.387 367 Q HA 0.574 4.914 4.340 0.000 0.000 0.273 367 Q C -1.224 174.755 176.000 -0.035 0.000 1.089 367 Q CA -0.664 55.119 55.803 -0.032 0.000 0.824 367 Q CB 3.427 32.188 28.738 0.038 0.000 1.367 367 Q HN -0.076 nan 8.270 nan 0.000 0.443 368 V N 1.840 121.669 119.914 -0.142 0.000 2.638 368 V HA 0.438 4.558 4.120 0.000 0.000 0.306 368 V C -1.616 174.354 176.094 -0.207 0.000 1.052 368 V CA -0.762 61.480 62.300 -0.098 0.000 0.885 368 V CB 1.468 33.224 31.823 -0.111 0.000 0.999 368 V HN 0.638 nan 8.190 nan 0.000 0.424 369 Y N 2.162 122.433 120.300 -0.048 0.000 2.376 369 Y HA 0.784 5.334 4.550 0.000 0.000 0.340 369 Y C 0.276 176.155 175.900 -0.035 0.000 0.965 369 Y CA -0.662 57.418 58.100 -0.034 0.000 1.078 369 Y CB 2.316 40.764 38.460 -0.020 0.000 1.193 369 Y HN 0.716 nan 8.280 nan 0.000 0.452 370 A N 3.518 126.394 122.820 0.092 0.000 2.332 370 A HA 0.635 4.955 4.320 0.000 0.000 0.300 370 A C 0.129 177.742 177.584 0.048 0.000 1.153 370 A CA -1.054 51.010 52.037 0.047 0.000 0.764 370 A CB 0.563 19.559 19.000 -0.007 0.000 1.174 370 A HN 0.936 nan 8.150 nan 0.000 0.467 371 R N 1.646 122.176 120.500 0.051 0.000 3.251 371 R HA -0.268 4.072 4.340 0.000 0.000 0.249 371 R C 1.232 177.560 176.300 0.046 0.000 0.949 371 R CA 1.458 57.580 56.100 0.037 0.000 0.645 371 R CB -1.517 28.788 30.300 0.009 0.000 1.065 371 R HN 2.625 nan 8.270 nan 0.000 0.452 372 G N -2.229 106.623 108.800 0.087 0.000 2.708 372 G HA2 -0.453 3.507 3.960 0.000 0.000 0.229 372 G HA3 -0.453 3.507 3.960 0.000 0.000 0.229 372 G C 0.290 175.301 174.900 0.185 0.000 1.236 372 G CA 0.903 46.070 45.100 0.112 0.000 0.749 372 G HN 0.895 nan 8.290 nan 0.000 0.515 373 K N 0.515 120.970 120.400 0.091 0.000 2.436 373 K HA 0.663 4.983 4.320 0.000 0.000 0.275 373 K C 0.246 176.833 176.600 -0.023 0.000 0.999 373 K CA 0.385 56.694 56.287 0.037 0.000 0.980 373 K CB 0.617 33.110 32.500 -0.013 0.000 0.919 373 K HN 1.483 nan 8.250 nan 0.000 0.484 374 L N 3.332 124.470 121.223 -0.140 0.000 2.315 374 L HA 0.218 4.558 4.340 0.000 0.000 0.283 374 L C 1.024 177.734 176.870 -0.267 0.000 1.089 374 L CA -0.182 54.410 54.840 -0.412 0.000 0.833 374 L CB 0.829 42.636 42.059 -0.419 0.000 1.170 374 L HN 0.824 nan 8.230 nan 0.000 0.442 375 M N 4.327 123.768 119.600 -0.265 0.000 2.412 375 M HA 0.228 4.708 4.480 0.000 0.000 0.263 375 M C 0.177 176.384 176.300 -0.156 0.000 1.122 375 M CA 0.772 55.971 55.300 -0.168 0.000 1.179 375 M CB -0.379 32.144 32.600 -0.128 0.000 1.335 375 M HN 0.290 nan 8.290 nan 0.000 0.465 376 V N 0.994 120.799 119.914 -0.182 0.000 2.409 376 V HA 0.280 4.400 4.120 0.000 0.000 0.291 376 V C 0.850 176.857 176.094 -0.145 0.000 1.020 376 V CA -0.585 61.636 62.300 -0.133 0.000 0.848 376 V CB 2.295 34.057 31.823 -0.100 0.000 0.990 376 V HN 0.272 nan 8.190 nan 0.000 0.430 377 K N 2.261 122.598 120.400 -0.105 0.000 2.102 377 K HA 0.132 4.452 4.320 0.000 0.000 0.208 377 K C 0.379 176.950 176.600 -0.048 0.000 1.027 377 K CA 0.586 56.822 56.287 -0.085 0.000 0.958 377 K CB 0.317 32.776 32.500 -0.068 0.000 0.819 377 K HN 0.631 nan 8.250 nan 0.000 0.453 378 D N -0.498 119.881 120.400 -0.035 0.000 2.895 378 D HA 0.232 4.872 4.640 0.000 0.000 0.258 378 D C -0.006 176.285 176.300 -0.015 0.000 1.311 378 D CA 0.425 54.414 54.000 -0.018 0.000 0.843 378 D CB 0.810 41.603 40.800 -0.011 0.000 1.055 378 D HN 0.599 nan 8.370 nan 0.000 0.486 379 G N -0.185 108.602 108.800 -0.022 0.000 2.199 379 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 379 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 379 G C 0.607 175.497 174.900 -0.017 0.000 0.982 379 G CA 0.429 45.520 45.100 -0.016 0.000 0.632 379 G HN 0.688 nan 8.290 nan 0.000 0.529 380 K N -0.173 120.213 120.400 -0.024 0.000 2.376 380 K HA 1.000 5.320 4.320 0.000 0.000 0.257 380 K C 0.341 176.918 176.600 -0.039 0.000 0.939 380 K CA 0.574 56.847 56.287 -0.023 0.000 0.809 380 K CB 1.382 33.873 32.500 -0.015 0.000 1.121 380 K HN 1.980 nan 8.250 nan 0.000 0.425 381 A N 0.500 123.295 122.820 -0.042 0.000 2.561 381 A HA 0.311 4.631 4.320 0.000 0.000 0.234 381 A C 1.285 178.836 177.584 -0.055 0.000 1.055 381 A CA 0.518 52.521 52.037 -0.057 0.000 0.756 381 A CB -0.795 18.173 19.000 -0.053 0.000 0.986 381 A HN 1.885 nan 8.150 nan 0.000 0.505 382 C N 0.663 119.922 119.300 -0.070 0.000 3.243 382 C HA 0.595 5.055 4.460 0.000 0.000 0.286 382 C C 0.067 175.017 174.990 -0.066 0.000 1.373 382 C CA -0.466 58.514 59.018 -0.063 0.000 1.749 382 C CB -1.611 26.087 27.740 -0.070 0.000 2.313 382 C HN 0.492 nan 8.230 nan 0.000 0.644 383 V N 1.842 121.713 119.914 -0.071 0.000 2.577 383 V HA 0.537 4.657 4.120 0.000 0.000 0.303 383 V C -0.656 175.397 176.094 -0.069 0.000 1.042 383 V CA -0.124 62.133 62.300 -0.072 0.000 0.872 383 V CB 1.976 33.751 31.823 -0.081 0.000 0.998 383 V HN 0.432 nan 8.190 nan 0.000 0.423 384 K N 1.947 122.305 120.400 -0.069 0.000 2.433 384 K HA 0.709 5.029 4.320 0.000 0.000 0.252 384 K C 0.190 176.740 176.600 -0.082 0.000 1.015 384 K CA -0.748 55.500 56.287 -0.065 0.000 0.860 384 K CB 2.211 34.681 32.500 -0.050 0.000 1.359 384 K HN 0.810 nan 8.250 nan 0.000 0.452 385 G N -0.128 108.629 108.800 -0.073 0.000 2.636 385 G HA2 0.023 3.983 3.960 0.000 0.000 0.246 385 G HA3 0.023 3.983 3.960 0.000 0.000 0.246 385 G C 0.660 175.462 174.900 -0.164 0.000 1.216 385 G CA -0.237 44.806 45.100 -0.094 0.000 0.854 385 G HN 0.541 nan 8.290 nan 0.000 0.572 386 T N 0.331 114.714 114.554 -0.286 0.000 2.778 386 T HA -0.143 4.207 4.350 0.000 0.000 0.269 386 T C 0.756 174.986 174.700 -0.783 0.000 1.050 386 T CA 1.443 63.185 62.100 -0.598 0.000 1.137 386 T CB -0.257 68.089 68.868 -0.870 0.000 0.860 386 T HN 0.399 nan 8.240 nan 0.000 0.468 387 F N 1.046 120.989 119.950 -0.012 0.000 2.818 387 F HA 0.390 4.917 4.527 0.000 0.000 0.369 387 F C 0.636 176.433 175.800 -0.006 0.000 1.327 387 F CA -0.894 57.101 58.000 -0.009 0.000 1.211 387 F CB 0.400 39.396 39.000 -0.007 0.000 1.036 387 F HN 0.008 nan 8.300 nan 0.000 0.510 388 E N 0.000 120.253 120.200 0.089 0.000 2.725 388 E HA 0.000 4.350 4.350 0.000 0.000 0.291 388 E CA 0.000 56.439 56.400 0.064 0.000 0.976 388 E CB 0.000 29.714 29.700 0.024 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440