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 1p5r_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEMRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.612 174.700 -0.146 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 2 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 3 K N 0.943 121.053 120.400 -0.483 0.000 3.186 3 K HA -0.081 4.235 4.320 -0.007 0.000 0.992 3 K C -2.945 173.292 176.600 -0.605 0.000 1.173 3 K CA 0.047 55.873 56.287 -0.768 0.000 1.156 3 K CB -0.471 31.875 32.500 -0.256 0.000 3.174 3 K HN 0.155 nan 8.250 nan 0.000 0.166 4 P HA -0.186 nan 4.420 nan 0.000 0.216 4 P C 0.671 177.813 177.300 -0.265 0.000 1.154 4 P CA 1.261 64.082 63.100 -0.465 0.000 0.865 4 P CB 0.225 31.608 31.700 -0.529 0.000 0.789 5 L N -1.914 119.164 121.223 -0.241 0.000 2.965 5 L HA 0.208 4.544 4.340 -0.007 0.000 0.254 5 L C 0.685 177.497 176.870 -0.097 0.000 1.220 5 L CA -0.421 54.342 54.840 -0.129 0.000 1.023 5 L CB -0.295 41.708 42.059 -0.093 0.000 1.355 5 L HN 0.003 nan 8.230 nan 0.000 0.545 6 D N 1.342 121.671 120.400 -0.118 0.000 2.487 6 D HA 0.072 4.708 4.640 -0.007 0.000 0.243 6 D C 1.176 177.447 176.300 -0.047 0.000 1.154 6 D CA 1.565 55.520 54.000 -0.074 0.000 0.876 6 D CB 1.224 41.976 40.800 -0.081 0.000 1.161 6 D HN 0.415 nan 8.370 nan 0.000 0.478 7 G N 3.869 112.651 108.800 -0.030 0.000 2.195 7 G HA2 -0.214 3.741 3.960 -0.007 0.000 0.246 7 G HA3 -0.214 3.741 3.960 -0.007 0.000 0.246 7 G C 0.513 175.401 174.900 -0.018 0.000 0.984 7 G CA -0.113 44.975 45.100 -0.020 0.000 0.633 7 G HN 0.551 nan 8.290 nan 0.000 0.525 8 I N 1.851 122.406 120.570 -0.026 0.000 2.352 8 I HA 0.262 4.428 4.170 -0.007 0.000 0.290 8 I C 0.040 176.145 176.117 -0.020 0.000 1.036 8 I CA -0.657 60.628 61.300 -0.025 0.000 1.336 8 I CB 0.480 38.460 38.000 -0.034 0.000 1.407 8 I HN 0.068 nan 8.210 nan 0.000 0.497 9 N N 5.364 124.055 118.700 -0.015 0.000 2.419 9 N HA 0.367 5.102 4.740 -0.007 0.000 0.264 9 N C -0.727 174.778 175.510 -0.008 0.000 1.031 9 N CA -0.229 52.814 53.050 -0.012 0.000 0.951 9 N CB 1.679 40.162 38.487 -0.007 0.000 1.101 9 N HN 0.257 nan 8.380 nan 0.000 0.488 10 V N 3.052 122.958 119.914 -0.012 0.000 2.384 10 V HA 0.312 4.428 4.120 -0.007 0.000 0.287 10 V C -0.479 175.609 176.094 -0.010 0.000 1.020 10 V CA -0.821 61.476 62.300 -0.006 0.000 0.850 10 V CB 1.385 33.199 31.823 -0.014 0.000 0.987 10 V HN 0.449 nan 8.190 nan 0.000 0.436 11 L N 4.542 125.782 121.223 0.028 0.000 2.270 11 L HA 0.513 4.849 4.340 -0.007 0.000 0.286 11 L C -0.290 176.610 176.870 0.050 0.000 1.059 11 L CA 0.137 54.987 54.840 0.017 0.000 0.839 11 L CB 0.698 42.847 42.059 0.151 0.000 1.221 11 L HN 0.664 nan 8.230 nan 0.000 0.431 12 D N 3.497 123.835 120.400 -0.102 0.000 2.412 12 D HA 0.202 4.838 4.640 -0.007 0.000 0.224 12 D C 0.080 176.274 176.300 -0.177 0.000 1.093 12 D CA -0.046 53.919 54.000 -0.060 0.000 0.850 12 D CB 0.421 41.183 40.800 -0.063 0.000 1.046 12 D HN 0.352 nan 8.370 nan 0.000 0.507 13 F N 0.959 120.817 119.950 -0.153 0.000 2.664 13 F HA 0.115 4.638 4.527 -0.007 0.000 0.303 13 F C 1.450 176.980 175.800 -0.451 0.000 1.092 13 F CA -0.379 57.480 58.000 -0.235 0.000 1.305 13 F CB -0.357 38.466 39.000 -0.296 0.000 1.054 13 F HN 0.182 nan 8.300 nan 0.000 0.565 14 T N -0.903 113.578 114.554 -0.121 0.000 2.898 14 T HA 0.362 4.708 4.350 -0.007 0.000 0.301 14 T C -0.321 174.408 174.700 0.047 0.000 1.049 14 T CA -0.269 61.763 62.100 -0.114 0.000 1.095 14 T CB 0.653 69.488 68.868 -0.054 0.000 0.976 14 T HN 0.584 nan 8.240 nan 0.000 0.539 15 H N -1.201 117.817 119.070 -0.085 0.000 2.977 15 H HA 0.703 5.255 4.556 -0.007 0.000 0.350 15 H C -0.000 175.288 175.328 -0.066 0.000 1.238 15 H CA -1.449 54.594 56.048 -0.009 0.000 1.124 15 H CB 1.085 30.907 29.762 0.100 0.000 1.866 15 H HN 0.569 nan 8.280 nan 0.000 0.550 16 V N -1.240 118.559 119.914 -0.191 0.000 0.689 16 V HA -0.430 3.685 4.120 -0.007 0.000 0.092 16 V C 1.413 177.189 176.094 -0.530 0.000 0.803 16 V CA 1.744 63.788 62.300 -0.427 0.000 3.103 16 V CB -1.774 29.837 31.823 -0.354 0.000 0.203 16 V HN 1.039 nan 8.190 nan 0.000 0.118 17 Q N -1.054 118.490 119.800 -0.427 0.000 2.619 17 Q HA 0.384 4.720 4.340 -0.007 0.000 0.230 17 Q C 2.008 177.865 176.000 -0.239 0.000 0.871 17 Q CA 1.034 56.536 55.803 -0.501 0.000 0.934 17 Q CB 0.450 28.881 28.738 -0.511 0.000 1.183 17 Q HN 0.976 nan 8.270 nan 0.000 0.631 18 A N 1.036 123.772 122.820 -0.140 0.000 1.859 18 A HA -0.210 4.106 4.320 -0.007 0.000 0.218 18 A C 2.138 179.698 177.584 -0.040 0.000 1.209 18 A CA 2.298 54.297 52.037 -0.063 0.000 0.639 18 A CB -1.667 17.298 19.000 -0.059 0.000 0.835 18 A HN 0.596 nan 8.150 nan 0.000 0.450 19 G N -0.575 108.195 108.800 -0.051 0.000 2.421 19 G HA2 -0.093 3.863 3.960 -0.007 0.000 0.216 19 G HA3 -0.093 3.863 3.960 -0.007 0.000 0.216 19 G C -0.262 174.619 174.900 -0.032 0.000 1.171 19 G CA 1.260 46.336 45.100 -0.040 0.000 0.775 19 G HN 0.508 nan 8.290 nan 0.000 0.543 20 P HA -0.050 nan 4.420 nan 0.000 0.215 20 P C 2.246 179.561 177.300 0.025 0.000 1.153 20 P CA 1.976 65.061 63.100 -0.025 0.000 0.853 20 P CB -0.133 31.533 31.700 -0.057 0.000 0.788 21 A N -0.997 121.886 122.820 0.105 0.000 1.940 21 A HA -0.287 4.029 4.320 -0.007 0.000 0.219 21 A C 2.484 180.075 177.584 0.012 0.000 1.176 21 A CA 1.972 54.104 52.037 0.159 0.000 0.631 21 A CB -1.894 17.249 19.000 0.240 0.000 0.814 21 A HN 0.323 nan 8.150 nan 0.000 0.446 22 C N -0.221 119.085 119.300 0.009 0.000 2.436 22 C HA -0.106 4.350 4.460 -0.007 0.000 0.277 22 C C 3.234 178.201 174.990 -0.038 0.000 1.241 22 C CA 2.361 61.376 59.018 -0.005 0.000 1.721 22 C CB -1.433 26.307 27.740 -0.001 0.000 2.043 22 C HN 0.746 nan 8.230 nan 0.000 0.472 23 T N -1.106 113.419 114.554 -0.049 0.000 2.821 23 T HA -0.240 4.106 4.350 -0.007 0.000 0.267 23 T C 1.906 176.537 174.700 -0.115 0.000 1.046 23 T CA 1.838 63.900 62.100 -0.063 0.000 1.139 23 T CB -0.761 68.076 68.868 -0.051 0.000 0.871 23 T HN 0.806 nan 8.240 nan 0.000 0.454 24 Q N -0.043 119.648 119.800 -0.182 0.000 2.096 24 Q HA -0.133 4.203 4.340 -0.007 0.000 0.204 24 Q C 2.307 177.942 176.000 -0.609 0.000 0.982 24 Q CA 1.568 57.145 55.803 -0.376 0.000 0.850 24 Q CB -0.276 28.191 28.738 -0.451 0.000 0.901 24 Q HN 0.476 nan 8.270 nan 0.000 0.422 25 M N -0.151 119.201 119.600 -0.413 0.000 2.229 25 M HA -0.054 4.422 4.480 -0.007 0.000 0.264 25 M C 1.783 178.084 176.300 0.001 0.000 1.063 25 M CA 1.520 56.679 55.300 -0.235 0.000 1.114 25 M CB -0.043 32.556 32.600 -0.002 0.000 1.387 25 M HN 0.284 nan 8.290 nan 0.000 0.420 26 M N -1.258 118.327 119.600 -0.026 0.000 2.132 26 M HA -0.071 4.405 4.480 -0.007 0.000 0.263 26 M C 2.096 178.420 176.300 0.041 0.000 1.065 26 M CA 1.664 56.970 55.300 0.009 0.000 1.122 26 M CB -1.010 31.579 32.600 -0.018 0.000 1.365 26 M HN 0.476 nan 8.290 nan 0.000 0.411 27 G N -0.170 108.644 108.800 0.023 0.000 2.422 27 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.218 27 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.218 27 G C 1.143 176.206 174.900 0.273 0.000 1.146 27 G CA 0.427 45.585 45.100 0.096 0.000 0.769 27 G HN 0.281 nan 8.290 nan 0.000 0.547 28 F N 0.716 120.712 119.950 0.077 0.000 2.333 28 F HA 0.120 4.642 4.527 -0.007 0.000 0.300 28 F C 2.179 178.104 175.800 0.208 0.000 1.083 28 F CA 0.124 58.194 58.000 0.118 0.000 1.395 28 F CB -0.316 38.760 39.000 0.127 0.000 1.056 28 F HN 0.075 nan 8.300 nan 0.000 0.529 29 L N -1.186 120.238 121.223 0.335 0.000 2.685 29 L HA 0.290 4.626 4.340 -0.007 0.000 0.233 29 L C 1.654 178.512 176.870 -0.020 0.000 1.173 29 L CA 0.636 55.575 54.840 0.164 0.000 0.961 29 L CB -0.538 41.533 42.059 0.019 0.000 1.217 29 L HN 0.330 nan 8.230 nan 0.000 0.478 30 G N -0.067 108.783 108.800 0.084 0.000 2.232 30 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.226 30 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.226 30 G C 0.564 175.465 174.900 0.002 0.000 0.996 30 G CA -0.090 45.020 45.100 0.017 0.000 0.626 30 G HN 0.480 nan 8.290 nan 0.000 0.509 31 A N 0.204 123.025 122.820 0.001 0.000 2.520 31 A HA 0.439 4.755 4.320 -0.007 0.000 0.235 31 A C 0.575 178.158 177.584 -0.002 0.000 1.065 31 A CA 0.949 52.981 52.037 -0.009 0.000 0.764 31 A CB 0.012 19.005 19.000 -0.013 0.000 1.002 31 A HN 0.946 nan 8.150 nan 0.000 0.502 32 N N 2.008 120.700 118.700 -0.014 0.000 2.521 32 N HA 0.369 5.105 4.740 -0.007 0.000 0.236 32 N C -1.110 174.382 175.510 -0.029 0.000 1.067 32 N CA -0.491 52.548 53.050 -0.019 0.000 0.939 32 N CB 0.397 38.872 38.487 -0.020 0.000 1.201 32 N HN 0.322 nan 8.380 nan 0.000 0.511 33 V N 5.388 125.281 119.914 -0.035 0.000 2.394 33 V HA 0.379 4.495 4.120 -0.007 0.000 0.282 33 V C 0.291 176.344 176.094 -0.069 0.000 1.031 33 V CA -0.562 61.710 62.300 -0.046 0.000 0.881 33 V CB 1.193 32.991 31.823 -0.040 0.000 0.982 33 V HN 0.554 nan 8.190 nan 0.000 0.451 34 I N 4.880 125.404 120.570 -0.076 0.000 2.355 34 I HA 0.410 4.576 4.170 -0.007 0.000 0.288 34 I C 0.109 176.158 176.117 -0.114 0.000 0.999 34 I CA -0.467 60.777 61.300 -0.093 0.000 1.163 34 I CB 1.414 39.360 38.000 -0.091 0.000 1.316 34 I HN 0.520 nan 8.210 nan 0.000 0.454 35 K N 6.822 127.173 120.400 -0.081 0.000 2.267 35 K HA 0.427 4.743 4.320 -0.007 0.000 0.282 35 K C -0.845 175.695 176.600 -0.101 0.000 1.078 35 K CA -0.686 55.556 56.287 -0.075 0.000 0.903 35 K CB 0.691 33.201 32.500 0.017 0.000 1.111 35 K HN 0.422 nan 8.250 nan 0.000 0.475 36 I N 4.542 124.974 120.570 -0.231 0.000 2.352 36 I HA 0.112 4.278 4.170 -0.007 0.000 0.290 36 I C 0.050 176.112 176.117 -0.091 0.000 1.036 36 I CA 0.248 61.401 61.300 -0.244 0.000 1.336 36 I CB 1.131 38.787 38.000 -0.573 0.000 1.407 36 I HN 0.591 nan 8.210 nan 0.000 0.497 37 E N 5.616 125.806 120.200 -0.017 0.000 2.320 37 E HA 0.553 4.899 4.350 -0.007 0.000 0.264 37 E C -0.620 176.003 176.600 0.038 0.000 0.923 37 E CA -1.179 55.248 56.400 0.045 0.000 0.796 37 E CB 1.647 31.384 29.700 0.062 0.000 1.262 37 E HN 0.363 nan 8.360 nan 0.000 0.428 38 R N 1.313 121.847 120.500 0.056 0.000 2.590 38 R HA 0.194 4.530 4.340 -0.007 0.000 0.274 38 R C 0.100 176.412 176.300 0.020 0.000 1.061 38 R CA -0.142 55.978 56.100 0.033 0.000 1.081 38 R CB 0.369 30.691 30.300 0.036 0.000 0.984 38 R HN 0.267 nan 8.270 nan 0.000 0.448 39 R N 0.653 121.159 120.500 0.011 0.000 2.679 39 R HA 0.022 4.358 4.340 -0.007 0.000 0.268 39 R C 1.313 177.619 176.300 0.010 0.000 1.044 39 R CA 0.816 56.922 56.100 0.010 0.000 1.105 39 R CB 0.256 30.561 30.300 0.007 0.000 0.989 39 R HN 0.975 nan 8.270 nan 0.000 0.447 40 G N 0.514 109.320 108.800 0.010 0.000 2.587 40 G HA2 -0.425 3.531 3.960 -0.007 0.000 0.246 40 G HA3 -0.425 3.531 3.960 -0.007 0.000 0.246 40 G C 0.999 175.898 174.900 -0.001 0.000 1.058 40 G CA 1.288 46.392 45.100 0.006 0.000 0.658 40 G HN 0.589 nan 8.290 nan 0.000 0.538 41 S N -0.634 115.067 115.700 0.003 0.000 2.641 41 S HA 0.457 4.923 4.470 -0.007 0.000 0.239 41 S C 1.805 176.406 174.600 0.002 0.000 1.081 41 S CA 1.740 59.942 58.200 0.004 0.000 0.904 41 S CB -0.311 62.899 63.200 0.017 0.000 0.803 41 S HN 2.456 nan 8.310 nan 0.000 0.510 42 G N 1.888 110.698 108.800 0.018 0.000 2.601 42 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.261 42 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.261 42 G C -0.601 174.350 174.900 0.085 0.000 1.289 42 G CA 0.063 45.182 45.100 0.032 0.000 0.920 42 G HN 0.522 nan 8.290 nan 0.000 0.571 43 D N 1.314 121.786 120.400 0.121 0.000 2.487 43 D HA 0.140 4.776 4.640 -0.007 0.000 0.243 43 D C 2.128 178.539 176.300 0.184 0.000 1.154 43 D CA 0.505 54.636 54.000 0.219 0.000 0.876 43 D CB 0.307 41.301 40.800 0.323 0.000 1.161 43 D HN 0.630 nan 8.370 nan 0.000 0.478 44 M N 2.116 121.858 119.600 0.236 0.000 2.623 44 M HA -0.156 4.320 4.480 -0.007 0.000 0.258 44 M C 1.245 177.736 176.300 0.318 0.000 1.067 44 M CA 1.527 56.962 55.300 0.225 0.000 1.068 44 M CB -0.646 32.089 32.600 0.226 0.000 1.409 44 M HN 0.276 nan 8.290 nan 0.000 0.504 45 T N -2.033 112.668 114.554 0.244 0.000 3.055 45 T HA 0.068 4.414 4.350 -0.007 0.000 0.265 45 T C 1.778 176.629 174.700 0.252 0.000 1.111 45 T CA 0.578 62.773 62.100 0.158 0.000 1.118 45 T CB -0.302 68.399 68.868 -0.277 0.000 0.909 45 T HN 0.542 nan 8.240 nan 0.000 0.501 46 R N 1.199 121.778 120.500 0.131 0.000 2.091 46 R HA 0.011 4.347 4.340 -0.007 0.000 0.238 46 R C 2.292 178.629 176.300 0.063 0.000 1.136 46 R CA 1.469 57.532 56.100 -0.061 0.000 0.959 46 R CB -0.472 29.643 30.300 -0.307 0.000 0.856 46 R HN 0.530 nan 8.270 nan 0.000 0.437 47 G N -1.163 107.706 108.800 0.114 0.000 3.805 47 G HA2 -0.036 3.920 3.960 -0.007 0.000 0.290 47 G HA3 -0.036 3.920 3.960 -0.007 0.000 0.290 47 G C -0.917 174.110 174.900 0.211 0.000 1.077 47 G CA -0.566 44.607 45.100 0.121 0.000 0.852 47 G HN 0.148 nan 8.290 nan 0.000 0.531 48 W N 1.389 122.735 121.300 0.077 0.000 2.311 48 W HA 0.512 5.167 4.660 -0.008 0.000 0.317 48 W C 0.184 176.788 176.519 0.141 0.000 1.065 48 W CA -1.401 56.014 57.345 0.116 0.000 1.364 48 W CB -0.346 29.209 29.460 0.159 0.000 1.233 48 W HN 0.061 nan 8.180 nan 0.000 0.409 49 L N 4.861 126.353 121.223 0.449 0.000 3.677 49 L HA -0.323 4.013 4.340 -0.007 0.000 0.464 49 L C 0.824 177.818 176.870 0.207 0.000 1.278 49 L CA 0.531 55.552 54.840 0.301 0.000 0.806 49 L CB -1.231 41.035 42.059 0.344 0.000 1.610 49 L HN 0.478 nan 8.230 nan 0.000 0.867 50 Q N 0.826 120.727 119.800 0.169 0.000 2.392 50 Q HA 0.030 4.366 4.340 -0.007 0.000 0.262 50 Q C 1.324 177.380 176.000 0.094 0.000 1.003 50 Q CA 0.483 56.361 55.803 0.125 0.000 0.888 50 Q CB 0.647 29.445 28.738 0.099 0.000 1.260 50 Q HN 0.421 nan 8.270 nan 0.000 0.435 51 D N 1.010 121.458 120.400 0.080 0.000 2.346 51 D HA -0.004 4.632 4.640 -0.007 0.000 0.206 51 D C -0.285 176.048 176.300 0.055 0.000 1.001 51 D CA 0.569 54.608 54.000 0.064 0.000 0.871 51 D CB 0.575 41.411 40.800 0.061 0.000 0.943 51 D HN 0.252 nan 8.370 nan 0.000 0.518 52 K N 1.512 121.945 120.400 0.055 0.000 2.482 52 K HA 0.354 4.670 4.320 -0.007 0.000 0.251 52 K C -2.806 173.820 176.600 0.043 0.000 0.936 52 K CA -1.873 54.441 56.287 0.046 0.000 0.791 52 K CB 2.893 35.420 32.500 0.045 0.000 1.213 52 K HN -0.106 nan 8.250 nan 0.000 0.428 53 P HA -0.039 nan 4.420 nan 0.000 0.268 53 P C -0.556 176.760 177.300 0.026 0.000 1.205 53 P CA 0.163 63.281 63.100 0.030 0.000 0.771 53 P CB 0.372 32.086 31.700 0.024 0.000 0.858 54 N N -0.976 117.738 118.700 0.022 0.000 2.741 54 N HA -0.112 4.624 4.740 -0.007 0.000 0.251 54 N C -0.725 174.793 175.510 0.014 0.000 1.112 54 N CA 0.730 53.788 53.050 0.014 0.000 0.750 54 N CB -1.575 36.918 38.487 0.011 0.000 1.119 54 N HN 0.254 nan 8.380 nan 0.000 0.561 55 V N 0.824 120.752 119.914 0.024 0.000 2.577 55 V HA 0.204 4.319 4.120 -0.007 0.000 0.303 55 V C 0.035 176.150 176.094 0.035 0.000 1.042 55 V CA -1.059 61.259 62.300 0.030 0.000 0.872 55 V CB 2.307 34.157 31.823 0.044 0.000 0.998 55 V HN 0.009 nan 8.190 nan 0.000 0.423 56 D N 3.050 123.460 120.400 0.017 0.000 2.571 56 D HA 0.025 4.661 4.640 -0.007 0.000 0.231 56 D C 0.765 177.132 176.300 0.111 0.000 1.133 56 D CA 0.507 54.517 54.000 0.017 0.000 0.862 56 D CB 0.941 41.733 40.800 -0.012 0.000 1.179 56 D HN 0.725 nan 8.370 nan 0.000 0.474 57 S N 1.764 117.556 115.700 0.154 0.000 2.608 57 S HA 0.110 4.576 4.470 -0.007 0.000 0.261 57 S C 1.476 176.182 174.600 0.177 0.000 1.314 57 S CA -0.692 57.613 58.200 0.175 0.000 0.992 57 S CB 0.738 64.076 63.200 0.230 0.000 0.935 57 S HN 0.464 nan 8.310 nan 0.000 0.564 58 L N 0.277 121.569 121.223 0.115 0.000 2.217 58 L HA -0.006 4.330 4.340 -0.007 0.000 0.211 58 L C 2.260 179.216 176.870 0.142 0.000 1.107 58 L CA 1.091 55.953 54.840 0.036 0.000 0.783 58 L CB -0.536 41.528 42.059 0.008 0.000 0.919 58 L HN 0.849 nan 8.230 nan 0.000 0.442 59 Y N -0.485 119.843 120.300 0.047 0.000 2.181 59 Y HA -0.376 4.170 4.550 -0.006 0.000 0.288 59 Y C 2.517 178.507 175.900 0.150 0.000 1.146 59 Y CA 1.414 59.538 58.100 0.040 0.000 1.164 59 Y CB 0.008 38.357 38.460 -0.184 0.000 0.982 59 Y HN 0.166 nan 8.280 nan 0.000 0.515 60 F N 0.976 121.035 119.950 0.182 0.000 2.163 60 F HA -0.179 4.343 4.527 -0.008 0.000 0.297 60 F C 2.648 178.509 175.800 0.103 0.000 1.094 60 F CA 1.947 60.002 58.000 0.092 0.000 1.290 60 F CB -0.686 38.345 39.000 0.052 0.000 1.017 60 F HN 0.031 nan 8.300 nan 0.000 0.483 61 T N -1.556 113.033 114.554 0.059 0.000 2.867 61 T HA -0.180 4.166 4.350 -0.007 0.000 0.268 61 T C 1.835 176.432 174.700 -0.171 0.000 1.057 61 T CA 1.477 63.503 62.100 -0.123 0.000 1.136 61 T CB -0.559 68.150 68.868 -0.265 0.000 0.874 61 T HN 0.373 nan 8.240 nan 0.000 0.466 62 M N -0.398 119.121 119.600 -0.134 0.000 2.619 62 M HA 0.302 4.778 4.480 -0.007 0.000 0.251 62 M C 0.451 176.513 176.300 -0.396 0.000 1.106 62 M CA 0.859 56.055 55.300 -0.173 0.000 1.086 62 M CB -0.007 32.472 32.600 -0.202 0.000 1.465 62 M HN 0.231 nan 8.290 nan 0.000 0.506 63 F N -0.980 118.880 119.950 -0.149 0.000 2.729 63 F HA 0.248 4.771 4.527 -0.008 0.000 0.315 63 F C 0.793 176.406 175.800 -0.311 0.000 1.102 63 F CA -0.161 57.724 58.000 -0.192 0.000 1.204 63 F CB 0.467 39.378 39.000 -0.148 0.000 1.052 63 F HN 0.069 nan 8.300 nan 0.000 0.551 64 N N -0.564 117.967 118.700 -0.281 0.000 2.387 64 N HA 0.155 4.890 4.740 -0.007 0.000 0.259 64 N C -0.658 174.752 175.510 -0.168 0.000 1.369 64 N CA 0.110 52.942 53.050 -0.364 0.000 0.867 64 N CB 0.549 38.482 38.487 -0.923 0.000 1.341 64 N HN 0.031 nan 8.380 nan 0.000 0.495 65 C N 0.967 120.254 119.300 -0.021 0.000 2.580 65 C HA 0.162 4.618 4.460 -0.007 0.000 0.371 65 C C 1.207 176.297 174.990 0.166 0.000 1.308 65 C CA 0.075 59.181 59.018 0.147 0.000 2.428 65 C CB -0.393 27.541 27.740 0.323 0.000 2.529 65 C HN 0.581 nan 8.230 nan 0.000 0.657 66 N N 0.832 119.638 118.700 0.175 0.000 2.738 66 N HA -0.168 4.568 4.740 -0.007 0.000 0.249 66 N C -1.040 174.501 175.510 0.051 0.000 1.047 66 N CA 1.151 54.286 53.050 0.143 0.000 0.707 66 N CB -0.921 37.736 38.487 0.282 0.000 0.937 66 N HN 0.702 nan 8.380 nan 0.000 0.545 67 K N -0.185 120.222 120.400 0.012 0.000 2.536 67 K HA 0.514 4.830 4.320 -0.007 0.000 0.269 67 K C -0.415 176.122 176.600 -0.105 0.000 0.965 67 K CA -0.802 55.462 56.287 -0.039 0.000 0.860 67 K CB 2.385 34.870 32.500 -0.025 0.000 1.423 67 K HN -0.005 nan 8.250 nan 0.000 0.438 68 R N 0.364 120.747 120.500 -0.194 0.000 2.732 68 R HA 0.443 4.778 4.340 -0.007 0.000 0.278 68 R C -0.751 175.520 176.300 -0.049 0.000 0.976 68 R CA -0.770 55.068 56.100 -0.437 0.000 0.963 68 R CB 2.113 32.043 30.300 -0.617 0.000 1.150 68 R HN 0.491 nan 8.270 nan 0.000 0.478 69 S N 2.063 117.897 115.700 0.222 0.000 2.501 69 S HA 0.657 5.123 4.470 -0.007 0.000 0.301 69 S C -0.648 174.039 174.600 0.146 0.000 1.096 69 S CA -0.627 57.685 58.200 0.186 0.000 1.063 69 S CB 0.671 64.004 63.200 0.222 0.000 1.042 69 S HN 0.453 nan 8.310 nan 0.000 0.494 70 I N 3.064 123.668 120.570 0.057 0.000 2.619 70 I HA 0.377 4.543 4.170 -0.007 0.000 0.292 70 I C -0.460 175.654 176.117 -0.005 0.000 1.100 70 I CA -0.621 60.692 61.300 0.021 0.000 1.043 70 I CB 2.360 40.348 38.000 -0.020 0.000 1.239 70 I HN 0.607 nan 8.210 nan 0.000 0.420 71 E N 5.143 125.340 120.200 -0.006 0.000 2.277 71 E HA 0.688 5.034 4.350 -0.007 0.000 0.274 71 E C -1.291 175.287 176.600 -0.035 0.000 1.022 71 E CA -0.816 55.576 56.400 -0.012 0.000 0.853 71 E CB 2.568 32.268 29.700 -0.000 0.000 1.086 71 E HN 0.237 nan 8.360 nan 0.000 0.397 72 L N 2.184 123.391 121.223 -0.026 0.000 2.751 72 L HA 0.183 4.519 4.340 -0.007 0.000 0.261 72 L C -1.762 175.103 176.870 -0.008 0.000 0.927 72 L CA -0.429 54.395 54.840 -0.027 0.000 0.968 72 L CB 1.927 43.964 42.059 -0.037 0.000 1.432 72 L HN 0.402 nan 8.230 nan 0.000 0.439 73 D N 5.543 125.939 120.400 -0.007 0.000 2.374 73 D HA 0.229 4.865 4.640 -0.007 0.000 0.240 73 D C 0.938 177.246 176.300 0.014 0.000 1.229 73 D CA -0.088 53.913 54.000 0.000 0.000 0.895 73 D CB 0.869 41.669 40.800 -0.000 0.000 1.046 73 D HN 0.677 nan 8.370 nan 0.000 0.498 74 M N 2.249 121.859 119.600 0.017 0.000 2.619 74 M HA -0.019 4.457 4.480 -0.007 0.000 0.251 74 M C 1.168 177.498 176.300 0.051 0.000 1.106 74 M CA 0.610 55.935 55.300 0.042 0.000 1.086 74 M CB 0.241 32.869 32.600 0.046 0.000 1.465 74 M HN 0.050 nan 8.290 nan 0.000 0.506 75 K N 0.488 120.901 120.400 0.022 0.000 2.596 75 K HA 0.148 4.464 4.320 -0.007 0.000 0.211 75 K C -0.249 176.368 176.600 0.028 0.000 1.046 75 K CA 0.139 56.438 56.287 0.021 0.000 1.202 75 K CB 0.170 32.668 32.500 -0.004 0.000 0.925 75 K HN 0.038 nan 8.250 nan 0.000 0.486 76 T N 0.719 115.299 114.554 0.042 0.000 2.863 76 T HA 0.191 4.536 4.350 -0.007 0.000 0.285 76 T C -2.099 172.636 174.700 0.060 0.000 1.009 76 T CA -1.889 60.235 62.100 0.039 0.000 0.989 76 T CB 2.071 70.956 68.868 0.028 0.000 1.004 76 T HN -0.173 nan 8.240 nan 0.000 0.455 77 P HA -0.066 nan 4.420 nan 0.000 0.215 77 P C 0.981 178.323 177.300 0.070 0.000 1.157 77 P CA 1.082 64.217 63.100 0.057 0.000 0.868 77 P CB 0.292 32.013 31.700 0.035 0.000 0.788 78 E N -0.943 119.288 120.200 0.052 0.000 2.208 78 E HA -0.041 4.304 4.350 -0.007 0.000 0.193 78 E C 2.207 178.842 176.600 0.057 0.000 0.988 78 E CA 1.224 57.653 56.400 0.049 0.000 0.828 78 E CB -1.190 28.527 29.700 0.029 0.000 0.763 78 E HN 0.224 nan 8.360 nan 0.000 0.478 79 G N 1.222 110.057 108.800 0.059 0.000 2.408 79 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.217 79 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.217 79 G C 1.337 176.298 174.900 0.103 0.000 1.150 79 G CA 0.499 45.633 45.100 0.058 0.000 0.776 79 G HN 0.155 nan 8.290 nan 0.000 0.542 80 K N 0.401 120.902 120.400 0.170 0.000 2.217 80 K HA 0.007 4.323 4.320 -0.007 0.000 0.202 80 K C 2.292 179.095 176.600 0.339 0.000 1.051 80 K CA 0.922 57.410 56.287 0.334 0.000 0.952 80 K CB -0.019 32.717 32.500 0.393 0.000 0.736 80 K HN 0.392 nan 8.250 nan 0.000 0.453 81 E N 0.926 121.246 120.200 0.199 0.000 2.107 81 E HA -0.110 4.236 4.350 -0.007 0.000 0.191 81 E C 2.000 178.680 176.600 0.134 0.000 0.982 81 E CA 0.689 57.186 56.400 0.163 0.000 0.809 81 E CB -0.006 29.755 29.700 0.103 0.000 0.756 81 E HN 0.227 nan 8.360 nan 0.000 0.459 82 L N 0.669 121.951 121.223 0.098 0.000 2.027 82 L HA -0.179 4.157 4.340 -0.007 0.000 0.206 82 L C 2.460 179.368 176.870 0.063 0.000 1.074 82 L CA 0.834 55.711 54.840 0.060 0.000 0.745 82 L CB -0.368 41.707 42.059 0.027 0.000 0.898 82 L HN 0.162 nan 8.230 nan 0.000 0.433 83 L N -0.332 120.929 121.223 0.064 0.000 2.012 83 L HA -0.252 4.084 4.340 -0.007 0.000 0.210 83 L C 2.604 179.531 176.870 0.096 0.000 1.073 83 L CA 1.539 56.391 54.840 0.020 0.000 0.748 83 L CB -0.621 41.309 42.059 -0.215 0.000 0.891 83 L HN 0.316 nan 8.230 nan 0.000 0.431 84 E N -0.394 119.947 120.200 0.235 0.000 2.085 84 E HA -0.309 4.037 4.350 -0.007 0.000 0.194 84 E C 2.192 178.860 176.600 0.114 0.000 0.994 84 E CA 1.249 57.798 56.400 0.247 0.000 0.801 84 E CB -0.171 29.692 29.700 0.271 0.000 0.743 84 E HN 0.500 nan 8.360 nan 0.000 0.453 85 Q N 0.194 120.052 119.800 0.097 0.000 2.124 85 Q HA -0.145 4.191 4.340 -0.007 0.000 0.202 85 Q C 2.184 178.211 176.000 0.045 0.000 0.977 85 Q CA 1.188 57.026 55.803 0.059 0.000 0.850 85 Q CB 0.078 28.847 28.738 0.052 0.000 0.901 85 Q HN 0.327 nan 8.270 nan 0.000 0.429 86 M N -0.234 119.395 119.600 0.048 0.000 2.156 86 M HA -0.132 4.344 4.480 -0.007 0.000 0.264 86 M C 2.054 178.382 176.300 0.047 0.000 1.067 86 M CA 1.127 56.448 55.300 0.035 0.000 1.131 86 M CB -0.178 32.433 32.600 0.018 0.000 1.368 86 M HN 0.234 nan 8.290 nan 0.000 0.416 87 I N 0.355 120.968 120.570 0.070 0.000 2.530 87 I HA -0.298 3.868 4.170 -0.007 0.000 0.257 87 I C 2.043 178.186 176.117 0.042 0.000 1.179 87 I CA 1.284 62.627 61.300 0.073 0.000 1.440 87 I CB -0.441 37.610 38.000 0.086 0.000 1.087 87 I HN 0.303 nan 8.210 nan 0.000 0.440 88 K N 0.617 121.035 120.400 0.030 0.000 2.288 88 K HA -0.123 4.192 4.320 -0.007 0.000 0.201 88 K C 1.914 178.523 176.600 0.014 0.000 1.048 88 K CA 0.728 57.023 56.287 0.014 0.000 0.956 88 K CB 0.015 32.522 32.500 0.011 0.000 0.746 88 K HN 0.191 nan 8.250 nan 0.000 0.461 89 K N 0.380 120.791 120.400 0.019 0.000 2.358 89 K HA 0.171 4.487 4.320 -0.007 0.000 0.197 89 K C -0.445 176.163 176.600 0.013 0.000 1.025 89 K CA -0.190 56.105 56.287 0.013 0.000 1.104 89 K CB 0.706 33.213 32.500 0.011 0.000 0.855 89 K HN 0.014 nan 8.250 nan 0.000 0.531 90 A N 0.468 123.301 122.820 0.022 0.000 2.325 90 A HA 0.276 4.592 4.320 -0.007 0.000 0.333 90 A C -0.113 177.484 177.584 0.022 0.000 1.155 90 A CA -0.672 51.380 52.037 0.025 0.000 0.814 90 A CB 0.876 19.904 19.000 0.046 0.000 1.206 90 A HN 0.205 nan 8.150 nan 0.000 0.482 91 D N -0.394 120.013 120.400 0.011 0.000 2.262 91 D HA 0.121 4.757 4.640 -0.007 0.000 0.212 91 D C 0.206 176.512 176.300 0.009 0.000 0.964 91 D CA 1.605 55.605 54.000 0.000 0.000 0.875 91 D CB 0.883 41.671 40.800 -0.020 0.000 0.996 91 D HN 0.427 nan 8.370 nan 0.000 0.497 92 V N 0.154 120.078 119.914 0.016 0.000 2.932 92 V HA 0.454 4.570 4.120 -0.007 0.000 0.307 92 V C -1.794 174.327 176.094 0.045 0.000 1.147 92 V CA -0.787 61.526 62.300 0.021 0.000 0.951 92 V CB 2.221 34.040 31.823 -0.006 0.000 1.031 92 V HN -0.136 nan 8.190 nan 0.000 0.426 93 M N 5.786 125.422 119.600 0.059 0.000 2.294 93 M HA 0.713 5.189 4.480 -0.007 0.000 0.335 93 M C -1.061 175.271 176.300 0.053 0.000 1.079 93 M CA -0.847 54.519 55.300 0.110 0.000 0.982 93 M CB 1.997 34.664 32.600 0.113 0.000 1.651 93 M HN 0.504 nan 8.290 nan 0.000 0.437 94 V N 1.845 121.813 119.914 0.090 0.000 2.555 94 V HA 0.629 4.744 4.120 -0.007 0.000 0.302 94 V C -0.298 175.797 176.094 0.001 0.000 1.038 94 V CA -0.575 61.734 62.300 0.015 0.000 0.887 94 V CB 1.800 33.623 31.823 0.000 0.000 0.991 94 V HN 0.847 nan 8.190 nan 0.000 0.434 95 E N 4.300 124.435 120.200 -0.108 0.000 2.383 95 E HA 0.423 4.769 4.350 -0.007 0.000 0.275 95 E C -1.547 174.918 176.600 -0.226 0.000 0.918 95 E CA -0.539 55.712 56.400 -0.249 0.000 0.764 95 E CB 2.565 32.072 29.700 -0.321 0.000 1.252 95 E HN 0.773 nan 8.360 nan 0.000 0.449 96 N N 2.975 121.475 118.700 -0.333 0.000 2.577 96 N HA 0.119 4.855 4.740 -0.007 0.000 0.285 96 N C -1.321 174.188 175.510 -0.001 0.000 1.658 96 N CA -0.365 52.612 53.050 -0.122 0.000 0.865 96 N CB -1.012 37.446 38.487 -0.049 0.000 1.419 96 N HN 0.178 nan 8.380 nan 0.000 0.495 97 F N 0.816 120.789 119.950 0.039 0.000 2.371 97 F HA 0.588 5.110 4.527 -0.007 0.000 0.329 97 F C 1.949 177.775 175.800 0.044 0.000 1.107 97 F CA -0.676 57.338 58.000 0.022 0.000 1.137 97 F CB 0.887 39.858 39.000 -0.048 0.000 1.214 97 F HN 0.081 nan 8.300 nan 0.000 0.536 98 G N 1.761 110.716 108.800 0.258 0.000 2.902 98 G HA2 0.076 4.032 3.960 -0.007 0.000 0.240 98 G HA3 0.076 4.032 3.960 -0.007 0.000 0.240 98 G C -2.688 172.293 174.900 0.136 0.000 1.244 98 G CA -0.965 44.223 45.100 0.145 0.000 0.862 98 G HN 0.331 nan 8.290 nan 0.000 0.603 99 P HA 0.128 nan 4.420 nan 0.000 0.260 99 P C 0.996 178.378 177.300 0.137 0.000 1.172 99 P CA 1.698 64.885 63.100 0.145 0.000 0.760 99 P CB 0.559 32.379 31.700 0.200 0.000 0.773 100 G N 3.158 112.035 108.800 0.129 0.000 2.189 100 G HA2 -0.368 3.587 3.960 -0.007 0.000 0.267 100 G HA3 -0.368 3.587 3.960 -0.007 0.000 0.267 100 G C 1.204 176.150 174.900 0.077 0.000 0.975 100 G CA 0.524 45.684 45.100 0.100 0.000 0.644 100 G HN 0.659 nan 8.290 nan 0.000 0.537 101 A N -0.094 122.778 122.820 0.087 0.000 1.877 101 A HA 0.225 4.541 4.320 -0.007 0.000 0.216 101 A C 2.399 180.014 177.584 0.052 0.000 1.186 101 A CA 1.861 53.923 52.037 0.040 0.000 0.620 101 A CB -0.360 18.654 19.000 0.025 0.000 0.822 101 A HN 0.859 nan 8.150 nan 0.000 0.443 102 L N -0.530 120.772 121.223 0.131 0.000 2.083 102 L HA -0.181 4.154 4.340 -0.007 0.000 0.209 102 L C 1.875 178.839 176.870 0.157 0.000 1.083 102 L CA 1.623 56.547 54.840 0.141 0.000 0.752 102 L CB -0.491 41.639 42.059 0.118 0.000 0.899 102 L HN 0.418 nan 8.230 nan 0.000 0.433 103 D N -0.213 120.261 120.400 0.124 0.000 2.117 103 D HA -0.172 4.464 4.640 -0.007 0.000 0.198 103 D C 2.181 178.526 176.300 0.074 0.000 0.982 103 D CA 1.050 55.115 54.000 0.108 0.000 0.828 103 D CB -0.109 40.744 40.800 0.088 0.000 0.967 103 D HN 0.351 nan 8.370 nan 0.000 0.464 104 R N 0.087 120.619 120.500 0.054 0.000 2.152 104 R HA 0.043 4.379 4.340 -0.007 0.000 0.232 104 R C 2.204 178.529 176.300 0.041 0.000 1.117 104 R CA 0.598 56.713 56.100 0.026 0.000 0.981 104 R CB -0.182 30.122 30.300 0.007 0.000 0.870 104 R HN 0.234 nan 8.270 nan 0.000 0.451 105 M N -0.496 119.162 119.600 0.097 0.000 2.619 105 M HA 0.060 4.535 4.480 -0.007 0.000 0.251 105 M C 0.896 177.320 176.300 0.208 0.000 1.106 105 M CA 0.927 56.332 55.300 0.176 0.000 1.086 105 M CB 0.551 33.295 32.600 0.240 0.000 1.465 105 M HN 0.496 nan 8.290 nan 0.000 0.506 106 G N 0.281 109.128 108.800 0.078 0.000 2.157 106 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.239 106 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.239 106 G C -0.110 174.639 174.900 -0.251 0.000 0.982 106 G CA -0.541 44.474 45.100 -0.141 0.000 0.650 106 G HN 0.427 nan 8.290 nan 0.000 0.527 107 F N 2.829 122.851 119.950 0.120 0.000 2.387 107 F HA 0.458 4.981 4.527 -0.007 0.000 0.332 107 F C 1.284 177.169 175.800 0.142 0.000 1.174 107 F CA -0.038 58.068 58.000 0.177 0.000 1.257 107 F CB 0.537 39.594 39.000 0.095 0.000 1.569 107 F HN 0.217 nan 8.300 nan 0.000 0.554 108 T N -3.030 111.664 114.554 0.233 0.000 2.849 108 T HA -0.018 4.328 4.350 -0.007 0.000 0.284 108 T C 1.329 176.209 174.700 0.300 0.000 1.004 108 T CA -0.668 61.566 62.100 0.224 0.000 1.021 108 T CB 0.963 69.921 68.868 0.151 0.000 1.013 108 T HN 0.668 nan 8.240 nan 0.000 0.527 109 W N 1.344 122.685 121.300 0.068 0.000 2.302 109 W HA -0.285 4.371 4.660 -0.007 0.000 0.320 109 W C 1.667 178.218 176.519 0.053 0.000 1.241 109 W CA 1.765 59.140 57.345 0.049 0.000 1.264 109 W CB -0.145 29.335 29.460 0.034 0.000 1.154 109 W HN 0.830 nan 8.180 nan 0.000 0.483 110 E N -0.049 120.126 120.200 -0.043 0.000 2.048 110 E HA -0.321 4.025 4.350 -0.007 0.000 0.202 110 E C 1.727 178.254 176.600 -0.123 0.000 1.021 110 E CA 2.264 58.544 56.400 -0.199 0.000 0.825 110 E CB -1.478 28.192 29.700 -0.050 0.000 0.756 110 E HN 0.441 nan 8.360 nan 0.000 0.454 111 Y N 0.656 120.879 120.300 -0.130 0.000 2.274 111 Y HA -0.115 4.431 4.550 -0.007 0.000 0.290 111 Y C 1.896 177.739 175.900 -0.094 0.000 1.145 111 Y CA 1.009 59.033 58.100 -0.126 0.000 1.203 111 Y CB -0.255 38.112 38.460 -0.154 0.000 0.984 111 Y HN 0.022 nan 8.280 nan 0.000 0.533 112 I N -0.147 120.365 120.570 -0.097 0.000 2.226 112 I HA -0.358 3.808 4.170 -0.007 0.000 0.245 112 I C 2.312 178.292 176.117 -0.228 0.000 1.100 112 I CA 1.550 62.792 61.300 -0.096 0.000 1.374 112 I CB -0.498 37.618 38.000 0.192 0.000 1.057 112 I HN 0.276 nan 8.210 nan 0.000 0.413 113 Q N 0.411 119.933 119.800 -0.462 0.000 2.096 113 Q HA -0.273 4.063 4.340 -0.007 0.000 0.204 113 Q C 2.121 177.944 176.000 -0.295 0.000 0.982 113 Q CA 1.606 57.095 55.803 -0.524 0.000 0.850 113 Q CB -0.279 27.976 28.738 -0.804 0.000 0.901 113 Q HN 0.537 nan 8.270 nan 0.000 0.422 114 E N 0.956 120.996 120.200 -0.266 0.000 2.077 114 E HA -0.169 4.177 4.350 -0.007 0.000 0.193 114 E C 2.018 178.504 176.600 -0.190 0.000 0.989 114 E CA 0.646 56.936 56.400 -0.183 0.000 0.800 114 E CB 0.022 29.657 29.700 -0.108 0.000 0.746 114 E HN 0.323 nan 8.360 nan 0.000 0.452 115 L N 0.188 121.237 121.223 -0.291 0.000 2.131 115 L HA -0.102 4.234 4.340 -0.007 0.000 0.210 115 L C 0.960 177.757 176.870 -0.122 0.000 1.092 115 L CA 0.593 55.289 54.840 -0.240 0.000 0.759 115 L CB -0.083 41.781 42.059 -0.324 0.000 0.903 115 L HN 0.096 nan 8.230 nan 0.000 0.435 116 N N -1.734 116.900 118.700 -0.110 0.000 2.752 116 N HA 0.151 4.887 4.740 -0.007 0.000 0.268 116 N C -2.424 173.052 175.510 -0.057 0.000 1.190 116 N CA -1.190 51.826 53.050 -0.057 0.000 0.897 116 N CB 1.577 40.053 38.487 -0.018 0.000 1.515 116 N HN -0.325 nan 8.380 nan 0.000 0.567 117 P HA 0.102 nan 4.420 nan 0.000 0.226 117 P C 0.580 177.880 177.300 -0.000 0.000 1.153 117 P CA 0.897 63.967 63.100 -0.051 0.000 0.777 117 P CB 0.370 32.042 31.700 -0.048 0.000 0.794 118 R N -1.457 119.049 120.500 0.010 0.000 2.290 118 R HA 0.163 4.499 4.340 -0.007 0.000 0.197 118 R C 0.547 176.874 176.300 0.045 0.000 0.913 118 R CA -0.098 56.015 56.100 0.021 0.000 1.040 118 R CB -0.185 30.116 30.300 0.002 0.000 0.992 118 R HN 0.076 nan 8.270 nan 0.000 0.500 119 V N 2.396 122.351 119.914 0.068 0.000 2.637 119 V HA 0.146 4.262 4.120 -0.007 0.000 0.296 119 V C -0.015 176.179 176.094 0.167 0.000 1.046 119 V CA -0.020 62.338 62.300 0.097 0.000 1.066 119 V CB 0.579 32.462 31.823 0.101 0.000 0.968 119 V HN 0.072 nan 8.190 nan 0.000 0.483 120 I N 7.005 127.632 120.570 0.095 0.000 2.353 120 I HA 0.323 4.489 4.170 -0.007 0.000 0.293 120 I C -0.456 175.665 176.117 0.006 0.000 0.992 120 I CA -0.530 60.798 61.300 0.047 0.000 1.268 120 I CB 1.575 39.567 38.000 -0.013 0.000 1.387 120 I HN 0.463 nan 8.210 nan 0.000 0.478 121 L N 7.373 128.527 121.223 -0.115 0.000 2.265 121 L HA 0.737 5.072 4.340 -0.007 0.000 0.289 121 L C -0.267 176.478 176.870 -0.208 0.000 1.033 121 L CA -0.026 54.727 54.840 -0.145 0.000 0.814 121 L CB 0.960 42.897 42.059 -0.204 0.000 1.203 121 L HN 0.679 nan 8.230 nan 0.000 0.423 122 A N 3.793 126.538 122.820 -0.125 0.000 2.343 122 A HA 0.884 5.200 4.320 -0.007 0.000 0.316 122 A C -0.648 176.876 177.584 -0.100 0.000 1.104 122 A CA 0.005 51.973 52.037 -0.115 0.000 0.768 122 A CB 1.315 20.270 19.000 -0.076 0.000 1.213 122 A HN 0.865 nan 8.150 nan 0.000 0.456 123 S N 0.620 116.261 115.700 -0.099 0.000 2.579 123 S HA 0.771 5.237 4.470 -0.007 0.000 0.272 123 S C -1.190 173.369 174.600 -0.067 0.000 1.141 123 S CA -0.635 57.514 58.200 -0.085 0.000 0.843 123 S CB 1.422 64.572 63.200 -0.084 0.000 1.122 123 S HN 1.007 nan 8.310 nan 0.000 0.468 124 V N 2.240 122.118 119.914 -0.060 0.000 2.555 124 V HA 0.726 4.842 4.120 -0.007 0.000 0.302 124 V C -0.480 175.585 176.094 -0.047 0.000 1.038 124 V CA -0.557 61.711 62.300 -0.055 0.000 0.887 124 V CB 1.744 33.535 31.823 -0.052 0.000 0.991 124 V HN 0.903 nan 8.190 nan 0.000 0.434 125 K N 1.937 122.304 120.400 -0.055 0.000 2.495 125 K HA 0.498 4.814 4.320 -0.007 0.000 0.268 125 K C 1.007 177.555 176.600 -0.087 0.000 1.008 125 K CA -0.184 56.079 56.287 -0.041 0.000 0.882 125 K CB 2.020 34.513 32.500 -0.012 0.000 1.443 125 K HN 0.637 nan 8.250 nan 0.000 0.447 126 G N 0.045 108.804 108.800 -0.068 0.000 2.404 126 G HA2 -0.103 3.853 3.960 -0.007 0.000 0.215 126 G HA3 -0.103 3.853 3.960 -0.007 0.000 0.215 126 G C -0.154 174.483 174.900 -0.438 0.000 1.174 126 G CA 1.323 46.303 45.100 -0.201 0.000 0.780 126 G HN 0.379 nan 8.290 nan 0.000 0.537 127 Y N -0.735 119.464 120.300 -0.168 0.000 2.536 127 Y HA 0.663 5.209 4.550 -0.007 0.000 0.347 127 Y C 0.469 176.281 175.900 -0.146 0.000 1.000 127 Y CA -1.348 56.597 58.100 -0.258 0.000 1.051 127 Y CB 1.598 39.776 38.460 -0.470 0.000 1.259 127 Y HN 0.231 nan 8.280 nan 0.000 0.468 128 A N 1.225 124.076 122.820 0.053 0.000 2.507 128 A HA 0.081 4.397 4.320 -0.007 0.000 0.235 128 A C 0.274 177.901 177.584 0.072 0.000 1.070 128 A CA -0.367 51.705 52.037 0.058 0.000 0.768 128 A CB -0.015 19.031 19.000 0.077 0.000 1.011 128 A HN 0.799 nan 8.150 nan 0.000 0.502 129 E N 0.401 120.619 120.200 0.030 0.000 2.417 129 E HA 0.319 4.664 4.350 -0.007 0.000 0.261 129 E C 1.173 177.789 176.600 0.027 0.000 1.000 129 E CA 1.021 57.430 56.400 0.014 0.000 0.919 129 E CB -0.043 29.663 29.700 0.009 0.000 0.955 129 E HN 1.358 nan 8.360 nan 0.000 0.455 130 G N 3.860 112.665 108.800 0.008 0.000 2.213 130 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.226 130 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.226 130 G C 0.173 175.080 174.900 0.011 0.000 0.992 130 G CA 0.147 45.252 45.100 0.009 0.000 0.632 130 G HN 0.754 nan 8.290 nan 0.000 0.511 131 H N 1.099 120.136 119.070 -0.055 0.000 2.690 131 H HA 0.550 5.102 4.556 -0.007 0.000 0.365 131 H C 1.767 177.023 175.328 -0.120 0.000 1.142 131 H CA 0.682 56.699 56.048 -0.052 0.000 1.417 131 H CB 1.407 31.177 29.762 0.013 0.000 1.446 131 H HN 0.289 nan 8.280 nan 0.000 0.599 132 A N 4.151 126.842 122.820 -0.215 0.000 2.024 132 A HA -0.193 4.123 4.320 -0.007 0.000 0.220 132 A C 1.339 178.904 177.584 -0.033 0.000 1.164 132 A CA 1.402 53.378 52.037 -0.102 0.000 0.643 132 A CB -0.080 18.823 19.000 -0.161 0.000 0.806 132 A HN 0.749 nan 8.150 nan 0.000 0.451 133 N N -0.379 118.362 118.700 0.067 0.000 2.320 133 N HA 0.062 4.798 4.740 -0.007 0.000 0.237 133 N C 0.938 176.216 175.510 -0.387 0.000 1.129 133 N CA 0.258 53.066 53.050 -0.405 0.000 0.854 133 N CB 0.315 38.068 38.487 -1.223 0.000 1.083 133 N HN 0.715 nan 8.380 nan 0.000 0.504 134 E N 0.677 120.740 120.200 -0.228 0.000 2.136 134 E HA -0.223 4.123 4.350 -0.007 0.000 0.202 134 E C 0.210 176.603 176.600 -0.345 0.000 1.019 134 E CA 1.359 57.570 56.400 -0.316 0.000 0.819 134 E CB 0.082 29.446 29.700 -0.559 0.000 0.739 134 E HN 0.475 nan 8.360 nan 0.000 0.458 135 H N -0.663 118.410 119.070 0.006 0.000 2.537 135 H HA 0.217 4.768 4.556 -0.007 0.000 0.295 135 H C -0.045 175.295 175.328 0.020 0.000 1.054 135 H CA 0.021 56.080 56.048 0.019 0.000 1.156 135 H CB -0.174 29.595 29.762 0.012 0.000 1.468 135 H HN 0.128 nan 8.280 nan 0.000 0.551 136 L N 1.286 122.557 121.223 0.080 0.000 2.334 136 L HA 0.256 4.592 4.340 -0.007 0.000 0.277 136 L C 0.563 177.502 176.870 0.116 0.000 1.075 136 L CA -0.574 54.320 54.840 0.090 0.000 0.804 136 L CB 1.475 43.563 42.059 0.048 0.000 1.174 136 L HN -0.078 nan 8.230 nan 0.000 0.438 137 K N 1.850 122.297 120.400 0.077 0.000 2.298 137 K HA 0.511 4.827 4.320 -0.007 0.000 0.280 137 K C -0.977 175.623 176.600 -0.000 0.000 1.032 137 K CA -0.388 55.909 56.287 0.016 0.000 0.958 137 K CB 1.569 34.064 32.500 -0.010 0.000 0.978 137 K HN 0.248 nan 8.250 nan 0.000 0.472 138 V N 3.550 123.409 119.914 -0.092 0.000 2.760 138 V HA 0.324 4.440 4.120 -0.007 0.000 0.309 138 V C -1.205 174.776 176.094 -0.188 0.000 1.077 138 V CA -0.984 61.273 62.300 -0.073 0.000 0.910 138 V CB 1.251 33.044 31.823 -0.050 0.000 1.008 138 V HN 0.634 nan 8.190 nan 0.000 0.424 139 Y N 0.831 121.150 120.300 0.031 0.000 2.567 139 Y HA 0.372 4.919 4.550 -0.006 0.000 0.333 139 Y C 1.392 177.296 175.900 0.007 0.000 1.106 139 Y CA -0.239 57.882 58.100 0.035 0.000 1.157 139 Y CB 1.466 39.967 38.460 0.069 0.000 1.277 139 Y HN 0.802 nan 8.280 nan 0.000 0.490 140 E N 1.135 121.460 120.200 0.209 0.000 2.160 140 E HA -0.368 3.978 4.350 -0.007 0.000 0.237 140 E C 1.224 177.858 176.600 0.056 0.000 1.069 140 E CA 2.729 59.183 56.400 0.090 0.000 0.950 140 E CB -0.318 29.430 29.700 0.079 0.000 0.832 140 E HN 0.719 nan 8.360 nan 0.000 0.496 141 N N -0.529 118.212 118.700 0.069 0.000 2.381 141 N HA -0.096 4.640 4.740 -0.007 0.000 0.182 141 N C 1.811 177.346 175.510 0.043 0.000 1.025 141 N CA 1.177 54.253 53.050 0.043 0.000 0.888 141 N CB -0.195 38.315 38.487 0.039 0.000 0.965 141 N HN 0.133 nan 8.380 nan 0.000 0.438 142 V N 1.247 121.202 119.914 0.069 0.000 2.427 142 V HA -0.148 3.967 4.120 -0.007 0.000 0.248 142 V C 2.347 178.442 176.094 0.001 0.000 1.051 142 V CA 1.711 64.048 62.300 0.062 0.000 1.048 142 V CB -0.814 31.071 31.823 0.103 0.000 0.666 142 V HN 0.285 nan 8.190 nan 0.000 0.456 143 A N -1.123 121.671 122.820 -0.043 0.000 1.968 143 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 143 A C 2.173 179.706 177.584 -0.085 0.000 1.169 143 A CA 1.260 53.221 52.037 -0.128 0.000 0.638 143 A CB -0.346 18.565 19.000 -0.149 0.000 0.812 143 A HN 0.589 nan 8.150 nan 0.000 0.446 144 Q N -1.036 118.741 119.800 -0.038 0.000 2.167 144 Q HA -0.153 4.183 4.340 -0.007 0.000 0.202 144 Q C 2.181 178.175 176.000 -0.009 0.000 0.970 144 Q CA 1.528 57.317 55.803 -0.024 0.000 0.855 144 Q CB -0.322 28.411 28.738 -0.008 0.000 0.911 144 Q HN 0.771 nan 8.270 nan 0.000 0.438 145 C N 0.080 119.382 119.300 0.004 0.000 2.486 145 C HA -0.066 4.390 4.460 -0.007 0.000 0.279 145 C C 3.097 178.104 174.990 0.029 0.000 1.302 145 C CA 1.047 60.080 59.018 0.024 0.000 1.720 145 C CB -0.846 26.919 27.740 0.041 0.000 2.030 145 C HN 0.633 nan 8.230 nan 0.000 0.490 146 S N 0.988 116.697 115.700 0.014 0.000 2.428 146 S HA -0.010 4.456 4.470 -0.007 0.000 0.230 146 S C 1.795 176.398 174.600 0.004 0.000 1.014 146 S CA 1.544 59.762 58.200 0.031 0.000 0.957 146 S CB -0.634 62.554 63.200 -0.020 0.000 0.784 146 S HN 0.595 nan 8.310 nan 0.000 0.499 147 G N -0.097 108.680 108.800 -0.038 0.000 2.985 147 G HA2 0.436 4.392 3.960 -0.007 0.000 0.209 147 G HA3 0.436 4.392 3.960 -0.007 0.000 0.209 147 G C 1.064 175.963 174.900 -0.002 0.000 1.165 147 G CA 0.049 45.128 45.100 -0.035 0.000 0.776 147 G HN 1.359 nan 8.290 nan 0.000 0.541 148 G N -0.773 108.036 108.800 0.014 0.000 2.195 148 G HA2 -0.088 3.868 3.960 -0.007 0.000 0.246 148 G HA3 -0.088 3.868 3.960 -0.007 0.000 0.246 148 G C 1.395 176.311 174.900 0.027 0.000 0.984 148 G CA 1.036 46.153 45.100 0.029 0.000 0.633 148 G HN 1.094 nan 8.290 nan 0.000 0.525 149 A N 0.599 123.427 122.820 0.013 0.000 1.873 149 A HA 0.428 4.744 4.320 -0.007 0.000 0.215 149 A C 2.863 180.457 177.584 0.017 0.000 1.186 149 A CA 2.880 54.924 52.037 0.011 0.000 0.616 149 A CB -0.973 18.025 19.000 -0.003 0.000 0.823 149 A HN 1.800 nan 8.150 nan 0.000 0.442 150 A N 0.006 122.837 122.820 0.017 0.000 1.883 150 A HA 0.092 4.408 4.320 -0.007 0.000 0.217 150 A C 2.501 180.105 177.584 0.033 0.000 1.186 150 A CA 2.321 54.370 52.037 0.021 0.000 0.624 150 A CB -1.120 17.895 19.000 0.024 0.000 0.822 150 A HN 1.167 nan 8.150 nan 0.000 0.444 151 A N -0.690 122.155 122.820 0.042 0.000 2.019 151 A HA -0.046 4.270 4.320 -0.007 0.000 0.219 151 A C 2.118 179.744 177.584 0.070 0.000 1.164 151 A CA 2.260 54.330 52.037 0.056 0.000 0.644 151 A CB -0.945 18.090 19.000 0.058 0.000 0.805 151 A HN 0.861 nan 8.150 nan 0.000 0.449 152 T N -4.352 110.242 114.554 0.066 0.000 3.092 152 T HA 0.275 4.621 4.350 -0.007 0.000 0.258 152 T C 0.288 175.019 174.700 0.051 0.000 1.031 152 T CA 0.346 62.500 62.100 0.089 0.000 0.925 152 T CB 0.025 68.955 68.868 0.103 0.000 1.036 152 T HN 0.113 nan 8.240 nan 0.000 0.544 153 T N 1.554 116.120 114.554 0.019 0.000 2.829 153 T HA 0.705 5.051 4.350 -0.007 0.000 0.280 153 T C 0.476 175.156 174.700 -0.033 0.000 0.999 153 T CA 0.153 62.239 62.100 -0.024 0.000 0.983 153 T CB 1.352 70.207 68.868 -0.022 0.000 0.968 153 T HN 0.756 nan 8.240 nan 0.000 0.446 154 G N 2.147 110.888 108.800 -0.100 0.000 2.342 154 G HA2 0.055 4.011 3.960 -0.007 0.000 0.220 154 G HA3 0.055 4.011 3.960 -0.007 0.000 0.220 154 G C -1.473 173.277 174.900 -0.250 0.000 1.243 154 G CA -0.971 44.093 45.100 -0.059 0.000 1.083 154 G HN 0.582 nan 8.290 nan 0.000 0.500 155 F N 0.162 119.977 119.950 -0.225 0.000 2.556 155 F HA 0.540 5.063 4.527 -0.006 0.000 0.327 155 F C 1.464 177.070 175.800 -0.323 0.000 1.059 155 F CA -0.011 57.704 58.000 -0.476 0.000 0.953 155 F CB 1.395 39.934 39.000 -0.768 0.000 1.227 155 F HN 0.756 nan 8.300 nan 0.000 0.478 156 W N -0.046 121.396 121.300 0.236 0.000 2.363 156 W HA -0.102 4.555 4.660 -0.006 0.000 0.296 156 W C 1.190 177.787 176.519 0.129 0.000 1.212 156 W CA 1.169 58.599 57.345 0.141 0.000 1.260 156 W CB -0.860 28.663 29.460 0.106 0.000 1.131 156 W HN 0.405 nan 8.180 nan 0.000 0.530 157 D N -0.085 120.254 120.400 -0.102 0.000 2.358 157 D HA 0.277 4.913 4.640 -0.007 0.000 0.224 157 D C 0.772 177.057 176.300 -0.023 0.000 1.123 157 D CA 0.376 54.404 54.000 0.048 0.000 0.833 157 D CB -0.294 40.555 40.800 0.081 0.000 0.946 157 D HN 0.213 nan 8.370 nan 0.000 0.505 158 G N 0.420 109.204 108.800 -0.027 0.000 3.105 158 G HA2 0.604 4.560 3.960 -0.007 0.000 0.277 158 G HA3 0.604 4.560 3.960 -0.007 0.000 0.277 158 G C -2.941 171.972 174.900 0.022 0.000 1.375 158 G CA -1.280 43.811 45.100 -0.014 0.000 0.962 158 G HN -0.040 nan 8.290 nan 0.000 0.541 159 P HA 0.439 nan 4.420 nan 0.000 0.281 159 P C -2.867 174.453 177.300 0.033 0.000 1.281 159 P CA -1.655 61.462 63.100 0.028 0.000 0.811 159 P CB 1.159 32.871 31.700 0.020 0.000 1.154 160 P HA 0.148 nan 4.420 nan 0.000 0.266 160 P C -0.514 176.801 177.300 0.025 0.000 1.195 160 P CA 0.778 63.898 63.100 0.034 0.000 0.768 160 P CB 0.044 31.766 31.700 0.036 0.000 0.838 161 T N 1.913 116.479 114.554 0.019 0.000 2.824 161 T HA 0.425 4.770 4.350 -0.007 0.000 0.282 161 T C -0.046 174.657 174.700 0.005 0.000 0.993 161 T CA -0.637 61.470 62.100 0.012 0.000 0.967 161 T CB 0.975 69.851 68.868 0.012 0.000 0.960 161 T HN 0.230 nan 8.240 nan 0.000 0.441 162 V N 1.215 121.130 119.914 0.003 0.000 2.834 162 V HA 0.751 4.867 4.120 -0.007 0.000 0.301 162 V C 0.556 176.644 176.094 -0.010 0.000 1.066 162 V CA -0.736 61.564 62.300 -0.001 0.000 1.052 162 V CB 1.483 33.308 31.823 0.003 0.000 1.021 162 V HN 0.843 nan 8.190 nan 0.000 0.480 163 S N 2.481 118.173 115.700 -0.014 0.000 2.586 163 S HA 0.541 5.006 4.470 -0.007 0.000 0.274 163 S C 1.333 175.920 174.600 -0.021 0.000 1.281 163 S CA 0.069 58.256 58.200 -0.022 0.000 1.035 163 S CB 1.052 64.237 63.200 -0.024 0.000 0.962 163 S HN 1.411 nan 8.310 nan 0.000 0.512 164 G N 2.614 111.398 108.800 -0.027 0.000 2.422 164 G HA2 0.208 4.164 3.960 -0.007 0.000 0.218 164 G HA3 0.208 4.164 3.960 -0.007 0.000 0.218 164 G C 0.646 175.531 174.900 -0.024 0.000 1.140 164 G CA 0.494 45.578 45.100 -0.027 0.000 0.775 164 G HN 1.105 nan 8.290 nan 0.000 0.545 165 A N 0.231 123.037 122.820 -0.022 0.000 2.483 165 A HA 0.581 4.897 4.320 -0.007 0.000 0.238 165 A C 0.947 178.528 177.584 -0.005 0.000 1.070 165 A CA 0.405 52.434 52.037 -0.013 0.000 0.770 165 A CB 0.353 19.344 19.000 -0.015 0.000 1.008 165 A HN 1.001 nan 8.150 nan 0.000 0.497 166 A N 2.601 125.427 122.820 0.009 0.000 3.037 166 A HA 0.423 4.738 4.320 -0.007 0.000 0.272 166 A C 1.027 178.619 177.584 0.013 0.000 1.723 166 A CA -0.361 51.683 52.037 0.013 0.000 1.413 166 A CB -0.871 18.150 19.000 0.035 0.000 1.112 166 A HN 0.839 nan 8.150 nan 0.000 0.606 167 L N 0.670 121.893 121.223 0.000 0.000 2.131 167 L HA -0.156 4.180 4.340 -0.007 0.000 0.210 167 L C 2.557 179.413 176.870 -0.023 0.000 1.092 167 L CA 1.594 56.431 54.840 -0.006 0.000 0.759 167 L CB -0.301 41.748 42.059 -0.015 0.000 0.903 167 L HN 0.674 nan 8.230 nan 0.000 0.435 168 G N -0.945 107.840 108.800 -0.025 0.000 2.437 168 G HA2 -0.119 3.837 3.960 -0.007 0.000 0.212 168 G HA3 -0.119 3.837 3.960 -0.007 0.000 0.212 168 G C 0.941 175.817 174.900 -0.040 0.000 1.174 168 G CA 0.266 45.338 45.100 -0.046 0.000 0.811 168 G HN 0.225 nan 8.290 nan 0.000 0.537 169 D N 0.884 121.272 120.400 -0.020 0.000 2.196 169 D HA 0.033 4.668 4.640 -0.007 0.000 0.228 169 D C 2.861 179.163 176.300 0.004 0.000 1.028 169 D CA 1.148 55.132 54.000 -0.025 0.000 0.924 169 D CB -0.690 40.082 40.800 -0.047 0.000 1.025 169 D HN 0.111 nan 8.370 nan 0.000 0.438 170 S N 0.651 116.377 115.700 0.043 0.000 2.387 170 S HA -0.221 4.245 4.470 -0.007 0.000 0.230 170 S C 1.666 176.322 174.600 0.093 0.000 1.035 170 S CA 1.411 59.671 58.200 0.100 0.000 1.014 170 S CB -0.474 62.826 63.200 0.165 0.000 0.836 170 S HN 0.268 nan 8.310 nan 0.000 0.466 171 N N 1.315 120.064 118.700 0.082 0.000 2.166 171 N HA -0.073 4.663 4.740 -0.007 0.000 0.186 171 N C 1.584 177.204 175.510 0.184 0.000 1.019 171 N CA 1.766 54.895 53.050 0.132 0.000 0.856 171 N CB -0.370 38.166 38.487 0.082 0.000 0.993 171 N HN 0.210 nan 8.380 nan 0.000 0.426 172 S N -1.084 114.649 115.700 0.056 0.000 2.387 172 S HA 0.048 4.514 4.470 -0.007 0.000 0.226 172 S C 1.882 176.527 174.600 0.076 0.000 1.026 172 S CA 0.927 59.138 58.200 0.019 0.000 0.972 172 S CB -0.780 62.390 63.200 -0.049 0.000 0.814 172 S HN 0.627 nan 8.310 nan 0.000 0.477 173 G N 1.982 110.821 108.800 0.064 0.000 2.421 173 G HA2 -0.189 3.766 3.960 -0.007 0.000 0.216 173 G HA3 -0.189 3.766 3.960 -0.007 0.000 0.216 173 G C 1.349 176.296 174.900 0.078 0.000 1.171 173 G CA 0.869 46.003 45.100 0.056 0.000 0.775 173 G HN 0.315 nan 8.290 nan 0.000 0.543 174 M N 0.095 119.759 119.600 0.107 0.000 2.175 174 M HA 0.015 4.491 4.480 -0.007 0.000 0.264 174 M C 2.164 178.490 176.300 0.044 0.000 1.063 174 M CA 1.109 56.462 55.300 0.088 0.000 1.119 174 M CB -1.216 31.437 32.600 0.088 0.000 1.377 174 M HN 0.305 nan 8.290 nan 0.000 0.415 175 H N -0.280 118.801 119.070 0.018 0.000 2.389 175 H HA -0.067 4.485 4.556 -0.007 0.000 0.299 175 H C 1.811 177.134 175.328 -0.009 0.000 1.081 175 H CA 1.229 57.279 56.048 0.004 0.000 1.345 175 H CB -0.150 29.608 29.762 -0.008 0.000 1.393 175 H HN 0.155 nan 8.280 nan 0.000 0.520 176 L N -0.137 121.148 121.223 0.104 0.000 2.201 176 L HA -0.093 4.242 4.340 -0.007 0.000 0.212 176 L C 2.143 179.019 176.870 0.011 0.000 1.105 176 L CA 1.341 56.202 54.840 0.035 0.000 0.775 176 L CB -0.408 41.657 42.059 0.011 0.000 0.913 176 L HN 0.312 nan 8.230 nan 0.000 0.440 177 M N -1.503 118.106 119.600 0.015 0.000 2.254 177 M HA -0.156 4.319 4.480 -0.007 0.000 0.265 177 M C 2.071 178.357 176.300 -0.023 0.000 1.066 177 M CA 1.569 56.867 55.300 -0.003 0.000 1.123 177 M CB -0.040 32.569 32.600 0.016 0.000 1.388 177 M HN 0.284 nan 8.290 nan 0.000 0.425 178 I N -0.411 120.143 120.570 -0.027 0.000 2.226 178 I HA -0.196 3.970 4.170 -0.007 0.000 0.245 178 I C 2.451 178.551 176.117 -0.027 0.000 1.100 178 I CA 1.404 62.678 61.300 -0.042 0.000 1.374 178 I CB -0.974 36.989 38.000 -0.062 0.000 1.057 178 I HN 0.421 nan 8.210 nan 0.000 0.413 179 G N 1.125 109.916 108.800 -0.014 0.000 2.418 179 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.217 179 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.217 179 G C 1.693 176.573 174.900 -0.034 0.000 1.158 179 G CA 0.603 45.690 45.100 -0.020 0.000 0.771 179 G HN 0.314 nan 8.290 nan 0.000 0.545 180 I N 0.251 120.799 120.570 -0.035 0.000 2.252 180 I HA -0.080 4.085 4.170 -0.007 0.000 0.245 180 I C 2.634 178.726 176.117 -0.041 0.000 1.102 180 I CA 0.604 61.879 61.300 -0.042 0.000 1.385 180 I CB -0.168 37.809 38.000 -0.038 0.000 1.064 180 I HN 0.117 nan 8.210 nan 0.000 0.414 181 L N 0.462 121.662 121.223 -0.039 0.000 2.141 181 L HA -0.156 4.180 4.340 -0.007 0.000 0.209 181 L C 2.801 179.657 176.870 -0.024 0.000 1.094 181 L CA 1.102 55.921 54.840 -0.036 0.000 0.763 181 L CB -0.667 41.365 42.059 -0.045 0.000 0.908 181 L HN 0.230 nan 8.230 nan 0.000 0.437 182 A N 0.052 122.857 122.820 -0.024 0.000 1.930 182 A HA -0.087 4.229 4.320 -0.007 0.000 0.217 182 A C 2.515 180.089 177.584 -0.016 0.000 1.175 182 A CA 1.503 53.531 52.037 -0.015 0.000 0.627 182 A CB -0.547 18.443 19.000 -0.016 0.000 0.815 182 A HN 0.371 nan 8.150 nan 0.000 0.443 183 A N -0.479 122.324 122.820 -0.030 0.000 1.969 183 A HA 0.078 4.394 4.320 -0.007 0.000 0.218 183 A C 2.074 179.628 177.584 -0.050 0.000 1.169 183 A CA 1.216 53.232 52.037 -0.036 0.000 0.635 183 A CB -0.462 18.509 19.000 -0.048 0.000 0.810 183 A HN 0.456 nan 8.150 nan 0.000 0.445 184 L N -1.127 120.057 121.223 -0.064 0.000 2.217 184 L HA -0.098 4.238 4.340 -0.007 0.000 0.211 184 L C 2.482 179.283 176.870 -0.116 0.000 1.107 184 L CA 1.373 56.133 54.840 -0.132 0.000 0.783 184 L CB -0.201 41.792 42.059 -0.110 0.000 0.919 184 L HN 0.425 nan 8.230 nan 0.000 0.442 185 E N 0.063 120.272 120.200 0.015 0.000 2.216 185 E HA -0.142 4.204 4.350 -0.007 0.000 0.192 185 E C 2.236 178.884 176.600 0.080 0.000 0.988 185 E CA 0.977 57.447 56.400 0.115 0.000 0.834 185 E CB 0.088 29.830 29.700 0.071 0.000 0.772 185 E HN 0.318 nan 8.360 nan 0.000 0.479 186 M N -0.578 119.036 119.600 0.023 0.000 2.123 186 M HA -0.033 4.443 4.480 -0.007 0.000 0.263 186 M C 2.451 178.761 176.300 0.017 0.000 1.069 186 M CA 1.185 56.498 55.300 0.023 0.000 1.133 186 M CB -0.178 32.429 32.600 0.011 0.000 1.356 186 M HN 0.017 nan 8.290 nan 0.000 0.415 187 R N -0.217 120.264 120.500 -0.032 0.000 2.127 187 R HA -0.186 4.150 4.340 -0.007 0.000 0.238 187 R C 1.626 177.907 176.300 -0.031 0.000 1.134 187 R CA 1.653 57.721 56.100 -0.053 0.000 0.975 187 R CB -0.347 29.884 30.300 -0.116 0.000 0.865 187 R HN 0.494 nan 8.270 nan 0.000 0.447 188 H N -0.931 118.141 119.070 0.003 0.000 2.560 188 H HA -0.057 4.495 4.556 -0.007 0.000 0.283 188 H C 1.461 176.790 175.328 0.001 0.000 1.028 188 H CA 1.223 57.270 56.048 -0.001 0.000 1.221 188 H CB 0.372 30.130 29.762 -0.007 0.000 1.363 188 H HN 0.215 nan 8.280 nan 0.000 0.594 189 K N -1.250 119.216 120.400 0.110 0.000 2.353 189 K HA 0.017 4.333 4.320 -0.007 0.000 0.206 189 K C 2.194 178.821 176.600 0.044 0.000 1.191 189 K CA 0.995 57.322 56.287 0.067 0.000 0.897 189 K CB 0.322 32.855 32.500 0.054 0.000 1.283 189 K HN 0.168 nan 8.250 nan 0.000 0.477 190 T N -1.506 113.070 114.554 0.036 0.000 3.023 190 T HA 0.053 4.399 4.350 -0.007 0.000 0.266 190 T C 1.488 176.203 174.700 0.025 0.000 1.093 190 T CA 1.036 63.153 62.100 0.029 0.000 1.129 190 T CB -0.042 68.844 68.868 0.031 0.000 0.899 190 T HN 0.413 nan 8.240 nan 0.000 0.491 191 G N 1.312 110.126 108.800 0.023 0.000 2.143 191 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.248 191 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.248 191 G C 0.061 174.967 174.900 0.010 0.000 0.991 191 G CA 0.110 45.220 45.100 0.016 0.000 0.689 191 G HN 0.761 nan 8.290 nan 0.000 0.522 192 R N -0.814 119.697 120.500 0.017 0.000 2.808 192 R HA 0.607 4.943 4.340 -0.007 0.000 0.272 192 R C 0.502 176.834 176.300 0.053 0.000 0.995 192 R CA -0.384 55.735 56.100 0.032 0.000 0.917 192 R CB 1.518 31.841 30.300 0.038 0.000 1.217 192 R HN 0.320 nan 8.270 nan 0.000 0.471 193 G N 0.438 109.294 108.800 0.095 0.000 2.528 193 G HA2 0.375 4.331 3.960 -0.007 0.000 0.289 193 G HA3 0.375 4.331 3.960 -0.007 0.000 0.289 193 G C -0.696 174.352 174.900 0.247 0.000 1.192 193 G CA -0.203 44.980 45.100 0.138 0.000 0.921 193 G HN 0.353 nan 8.290 nan 0.000 0.512 194 Q N -1.119 118.771 119.800 0.151 0.000 2.587 194 Q HA 0.369 4.705 4.340 -0.007 0.000 0.293 194 Q C -0.969 174.811 176.000 -0.367 0.000 1.083 194 Q CA -0.904 54.935 55.803 0.060 0.000 0.792 194 Q CB 2.777 31.514 28.738 -0.002 0.000 1.484 194 Q HN 0.516 nan 8.270 nan 0.000 0.446 195 K N 1.056 121.008 120.400 -0.746 0.000 2.213 195 K HA 0.527 4.843 4.320 -0.007 0.000 0.270 195 K C -1.438 174.893 176.600 -0.448 0.000 1.002 195 K CA -0.305 55.404 56.287 -0.963 0.000 0.868 195 K CB 1.062 32.630 32.500 -1.554 0.000 1.093 195 K HN 0.312 nan 8.250 nan 0.000 0.454 196 V N 2.646 122.372 119.914 -0.314 0.000 2.656 196 V HA 0.741 4.857 4.120 -0.007 0.000 0.307 196 V C -0.803 175.202 176.094 -0.149 0.000 1.051 196 V CA -0.854 61.336 62.300 -0.183 0.000 0.893 196 V CB 1.492 33.241 31.823 -0.123 0.000 0.999 196 V HN 0.960 nan 8.190 nan 0.000 0.426 197 A N 3.734 126.487 122.820 -0.110 0.000 2.498 197 A HA 0.967 5.282 4.320 -0.007 0.000 0.298 197 A C -1.440 176.111 177.584 -0.056 0.000 1.075 197 A CA -0.647 51.339 52.037 -0.085 0.000 0.714 197 A CB 2.258 21.207 19.000 -0.085 0.000 1.299 197 A HN 0.713 nan 8.150 nan 0.000 0.407 198 V N 0.836 120.719 119.914 -0.052 0.000 2.577 198 V HA 0.687 4.803 4.120 -0.007 0.000 0.303 198 V C 0.239 176.289 176.094 -0.074 0.000 1.042 198 V CA -0.301 61.969 62.300 -0.050 0.000 0.872 198 V CB 1.642 33.451 31.823 -0.024 0.000 0.998 198 V HN 1.415 nan 8.190 nan 0.000 0.423 199 A N 4.754 127.517 122.820 -0.094 0.000 2.290 199 A HA 0.659 4.975 4.320 -0.007 0.000 0.310 199 A C 0.913 178.388 177.584 -0.183 0.000 1.202 199 A CA -0.510 51.449 52.037 -0.131 0.000 0.837 199 A CB 0.816 19.744 19.000 -0.121 0.000 1.139 199 A HN 0.910 nan 8.150 nan 0.000 0.509 200 M N 0.878 120.352 119.600 -0.210 0.000 2.149 200 M HA -0.221 4.255 4.480 -0.007 0.000 0.261 200 M C 2.218 178.366 176.300 -0.254 0.000 1.064 200 M CA 2.012 57.183 55.300 -0.215 0.000 1.102 200 M CB -0.233 32.246 32.600 -0.202 0.000 1.369 200 M HN 0.976 nan 8.290 nan 0.000 0.408 201 Q N 0.692 120.283 119.800 -0.347 0.000 2.084 201 Q HA -0.213 4.123 4.340 -0.007 0.000 0.202 201 Q C 1.134 177.019 176.000 -0.192 0.000 0.978 201 Q CA 1.724 57.337 55.803 -0.316 0.000 0.844 201 Q CB 0.076 28.544 28.738 -0.449 0.000 0.898 201 Q HN 0.463 nan 8.270 nan 0.000 0.426 202 D N 0.222 120.517 120.400 -0.176 0.000 2.149 202 D HA -0.075 4.561 4.640 -0.007 0.000 0.201 202 D C 1.715 177.891 176.300 -0.207 0.000 0.972 202 D CA 1.187 55.106 54.000 -0.134 0.000 0.835 202 D CB -0.262 40.480 40.800 -0.097 0.000 0.966 202 D HN 0.392 nan 8.370 nan 0.000 0.476 203 A N 0.693 123.335 122.820 -0.297 0.000 1.902 203 A HA -0.139 4.176 4.320 -0.007 0.000 0.217 203 A C 2.478 179.861 177.584 -0.336 0.000 1.181 203 A CA 1.244 52.962 52.037 -0.531 0.000 0.623 203 A CB -0.698 18.028 19.000 -0.457 0.000 0.818 203 A HN 0.150 nan 8.150 nan 0.000 0.443 204 V N -0.145 119.650 119.914 -0.198 0.000 2.307 204 V HA -0.211 3.905 4.120 -0.007 0.000 0.245 204 V C 2.494 178.541 176.094 -0.078 0.000 1.045 204 V CA 1.660 63.892 62.300 -0.113 0.000 1.024 204 V CB -0.734 31.031 31.823 -0.096 0.000 0.651 204 V HN 0.577 nan 8.190 nan 0.000 0.449 205 L N 0.400 121.576 121.223 -0.079 0.000 2.043 205 L HA -0.281 4.055 4.340 -0.007 0.000 0.212 205 L C 2.507 179.365 176.870 -0.021 0.000 1.075 205 L CA 2.179 56.997 54.840 -0.037 0.000 0.752 205 L CB -0.635 41.408 42.059 -0.028 0.000 0.891 205 L HN 0.537 nan 8.230 nan 0.000 0.432 206 N N 0.068 118.745 118.700 -0.040 0.000 2.205 206 N HA -0.200 4.536 4.740 -0.007 0.000 0.186 206 N C 1.780 177.315 175.510 0.042 0.000 1.015 206 N CA 0.925 53.984 53.050 0.014 0.000 0.862 206 N CB 0.076 38.593 38.487 0.049 0.000 0.986 206 N HN 0.357 nan 8.380 nan 0.000 0.429 207 L N 0.416 121.656 121.223 0.027 0.000 2.509 207 L HA 0.052 4.388 4.340 -0.007 0.000 0.222 207 L C 1.214 178.099 176.870 0.024 0.000 1.123 207 L CA 0.173 55.036 54.840 0.039 0.000 0.856 207 L CB 0.419 42.501 42.059 0.039 0.000 0.985 207 L HN 0.030 nan 8.230 nan 0.000 0.456 208 V N -0.558 119.366 119.914 0.017 0.000 3.421 208 V HA 0.038 4.154 4.120 -0.007 0.000 0.316 208 V C 2.156 178.269 176.094 0.031 0.000 1.347 208 V CA 0.185 62.499 62.300 0.024 0.000 1.183 208 V CB -0.133 31.701 31.823 0.019 0.000 1.092 208 V HN 0.366 nan 8.190 nan 0.000 0.433 209 R N 1.718 122.235 120.500 0.030 0.000 2.113 209 R HA -0.223 4.113 4.340 -0.007 0.000 0.244 209 R C 2.240 178.561 176.300 0.036 0.000 1.142 209 R CA 2.539 58.657 56.100 0.031 0.000 0.953 209 R CB -0.352 29.966 30.300 0.030 0.000 0.860 209 R HN 0.706 nan 8.270 nan 0.000 0.438 210 I N -1.074 119.521 120.570 0.041 0.000 2.423 210 I HA -0.195 3.971 4.170 -0.007 0.000 0.254 210 I C 1.319 177.479 176.117 0.071 0.000 1.151 210 I CA 1.323 62.654 61.300 0.052 0.000 1.421 210 I CB -0.255 37.778 38.000 0.055 0.000 1.079 210 I HN -0.040 nan 8.210 nan 0.000 0.431 211 K N 0.982 121.425 120.400 0.072 0.000 2.305 211 K HA 0.103 4.419 4.320 -0.007 0.000 0.199 211 K C 1.954 178.590 176.600 0.060 0.000 1.047 211 K CA 0.757 57.097 56.287 0.088 0.000 0.976 211 K CB -0.284 32.269 32.500 0.089 0.000 0.765 211 K HN 0.328 nan 8.250 nan 0.000 0.474 212 L N 1.390 122.640 121.223 0.045 0.000 2.313 212 L HA 0.048 4.384 4.340 -0.007 0.000 0.214 212 L C 2.386 179.271 176.870 0.025 0.000 1.119 212 L CA 1.249 56.108 54.840 0.032 0.000 0.809 212 L CB -0.249 41.826 42.059 0.027 0.000 0.933 212 L HN 0.018 nan 8.230 nan 0.000 0.449 213 R N -0.497 120.021 120.500 0.030 0.000 2.062 213 R HA -0.143 4.193 4.340 -0.007 0.000 0.231 213 R C 1.683 177.992 176.300 0.014 0.000 1.136 213 R CA 1.827 57.940 56.100 0.021 0.000 0.948 213 R CB -0.288 30.029 30.300 0.029 0.000 0.845 213 R HN 0.338 nan 8.270 nan 0.000 0.430 214 D N 0.348 120.767 120.400 0.032 0.000 2.144 214 D HA -0.181 4.454 4.640 -0.007 0.000 0.199 214 D C 1.888 178.169 176.300 -0.032 0.000 0.984 214 D CA 1.091 55.094 54.000 0.004 0.000 0.834 214 D CB -0.237 40.593 40.800 0.050 0.000 0.955 214 D HN 0.235 nan 8.370 nan 0.000 0.465 215 Q N 0.875 120.673 119.800 -0.004 0.000 2.124 215 Q HA -0.140 4.196 4.340 -0.007 0.000 0.202 215 Q C 1.903 177.895 176.000 -0.014 0.000 0.977 215 Q CA 1.483 57.283 55.803 -0.005 0.000 0.850 215 Q CB -0.109 28.638 28.738 0.015 0.000 0.901 215 Q HN 0.362 nan 8.270 nan 0.000 0.429 216 Q N -0.800 118.992 119.800 -0.012 0.000 2.137 216 Q HA -0.028 4.307 4.340 -0.007 0.000 0.198 216 Q C 2.174 178.155 176.000 -0.032 0.000 0.960 216 Q CA 0.935 56.728 55.803 -0.016 0.000 0.847 216 Q CB -0.019 28.713 28.738 -0.009 0.000 0.915 216 Q HN 0.315 nan 8.270 nan 0.000 0.448 217 R N 0.289 120.763 120.500 -0.043 0.000 2.096 217 R HA -0.146 4.190 4.340 -0.007 0.000 0.235 217 R C 2.212 178.456 176.300 -0.093 0.000 1.127 217 R CA 0.964 57.024 56.100 -0.067 0.000 0.968 217 R CB -0.289 29.966 30.300 -0.075 0.000 0.861 217 R HN 0.146 nan 8.270 nan 0.000 0.440 218 L N 1.410 122.574 121.223 -0.099 0.000 2.027 218 L HA -0.121 4.215 4.340 -0.007 0.000 0.206 218 L C 1.763 178.601 176.870 -0.054 0.000 1.074 218 L CA 1.815 56.593 54.840 -0.104 0.000 0.745 218 L CB -0.368 41.648 42.059 -0.072 0.000 0.898 218 L HN 0.089 nan 8.230 nan 0.000 0.433 219 E N -0.798 119.382 120.200 -0.033 0.000 2.077 219 E HA -0.222 4.124 4.350 -0.007 0.000 0.193 219 E C 2.252 178.838 176.600 -0.024 0.000 0.989 219 E CA 1.387 57.776 56.400 -0.018 0.000 0.800 219 E CB -0.065 29.629 29.700 -0.011 0.000 0.746 219 E HN 0.451 nan 8.360 nan 0.000 0.452 220 R N -0.476 120.005 120.500 -0.032 0.000 2.153 220 R HA -0.036 4.300 4.340 -0.007 0.000 0.218 220 R C 2.102 178.378 176.300 -0.040 0.000 1.072 220 R CA 1.643 57.724 56.100 -0.032 0.000 0.990 220 R CB 0.082 30.363 30.300 -0.032 0.000 0.889 220 R HN 0.239 nan 8.270 nan 0.000 0.452 221 T N -5.089 109.430 114.554 -0.058 0.000 2.986 221 T HA 0.211 4.557 4.350 -0.007 0.000 0.264 221 T C 1.256 175.911 174.700 -0.075 0.000 0.964 221 T CA 0.384 62.444 62.100 -0.067 0.000 0.895 221 T CB 1.152 69.968 68.868 -0.086 0.000 1.163 221 T HN 0.274 nan 8.240 nan 0.000 0.517 222 G N 1.601 110.358 108.800 -0.072 0.000 2.168 222 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.257 222 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.257 222 G C -0.076 174.762 174.900 -0.103 0.000 0.997 222 G CA 0.604 45.676 45.100 -0.047 0.000 0.708 222 G HN 1.001 nan 8.290 nan 0.000 0.520 223 I N -1.308 119.090 120.570 -0.287 0.000 2.882 223 I HA 0.543 4.709 4.170 -0.007 0.000 0.298 223 I C -1.357 174.263 176.117 -0.828 0.000 1.462 223 I CA -1.303 59.604 61.300 -0.655 0.000 1.000 223 I CB 1.535 39.332 38.000 -0.338 0.000 1.340 223 I HN -0.050 nan 8.210 nan 0.000 0.462 224 L N 7.045 127.391 121.223 -1.462 0.000 2.417 224 L HA 0.476 4.812 4.340 -0.007 0.000 0.259 224 L C 1.068 177.761 176.870 -0.295 0.000 1.023 224 L CA -0.368 54.027 54.840 -0.741 0.000 0.901 224 L CB 1.554 43.126 42.059 -0.812 0.000 1.227 224 L HN 0.835 nan 8.230 nan 0.000 0.454 225 A N 2.160 124.926 122.820 -0.091 0.000 1.986 225 A HA -0.182 4.134 4.320 -0.007 0.000 0.220 225 A C 1.978 179.671 177.584 0.181 0.000 1.171 225 A CA 1.931 54.010 52.037 0.070 0.000 0.640 225 A CB -0.172 18.907 19.000 0.133 0.000 0.811 225 A HN 0.813 nan 8.150 nan 0.000 0.451 226 E N -1.471 118.913 120.200 0.307 0.000 2.479 226 E HA -0.010 4.336 4.350 -0.007 0.000 0.193 226 E C -0.618 176.146 176.600 0.274 0.000 1.049 226 E CA -0.256 56.329 56.400 0.308 0.000 0.870 226 E CB -0.320 29.643 29.700 0.440 0.000 0.944 226 E HN 0.546 nan 8.360 nan 0.000 0.492 227 Y N 1.324 121.743 120.300 0.199 0.000 2.301 227 Y HA 0.225 4.771 4.550 -0.006 0.000 0.325 227 Y C -1.313 174.700 175.900 0.189 0.000 1.203 227 Y CA -2.287 55.976 58.100 0.272 0.000 1.255 227 Y CB 1.069 39.823 38.460 0.489 0.000 1.232 227 Y HN -0.133 nan 8.280 nan 0.000 0.501 228 P HA -0.213 nan 4.420 nan 0.000 0.216 228 P C 0.810 178.084 177.300 -0.043 0.000 1.150 228 P CA 1.727 64.845 63.100 0.030 0.000 0.843 228 P CB 0.300 31.985 31.700 -0.024 0.000 0.787 229 Q N -1.119 118.635 119.800 -0.077 0.000 2.364 229 Q HA 0.003 4.339 4.340 -0.007 0.000 0.207 229 Q C 2.068 178.047 176.000 -0.035 0.000 0.970 229 Q CA 1.319 56.971 55.803 -0.251 0.000 0.888 229 Q CB -0.864 27.526 28.738 -0.581 0.000 0.951 229 Q HN 0.207 nan 8.270 nan 0.000 0.469 230 A N 0.273 123.248 122.820 0.259 0.000 2.066 230 A HA -0.109 4.207 4.320 -0.007 0.000 0.218 230 A C 1.109 178.732 177.584 0.064 0.000 1.157 230 A CA 0.189 52.393 52.037 0.278 0.000 0.670 230 A CB -0.196 18.973 19.000 0.282 0.000 0.804 230 A HN 0.376 nan 8.150 nan 0.000 0.453 231 Q N 0.621 120.414 119.800 -0.011 0.000 2.327 231 Q HA 0.231 4.567 4.340 -0.007 0.000 0.254 231 Q C -2.528 173.432 176.000 -0.065 0.000 0.952 231 Q CA -2.106 53.651 55.803 -0.077 0.000 0.884 231 Q CB 0.506 29.148 28.738 -0.160 0.000 1.224 231 Q HN 0.077 nan 8.270 nan 0.000 0.422 232 P HA -0.090 nan 4.420 nan 0.000 0.255 232 P C -1.300 175.956 177.300 -0.074 0.000 1.173 232 P CA 0.509 63.571 63.100 -0.063 0.000 0.780 232 P CB -0.276 31.393 31.700 -0.051 0.000 0.758 233 N N 1.986 120.598 118.700 -0.148 0.000 2.724 233 N HA -0.274 4.462 4.740 -0.007 0.000 0.293 233 N C -0.331 175.019 175.510 -0.267 0.000 1.090 233 N CA 0.679 53.548 53.050 -0.301 0.000 0.793 233 N CB -1.741 36.632 38.487 -0.191 0.000 0.958 233 N HN 0.355 nan 8.380 nan 0.000 0.575 234 F N 0.405 120.072 119.950 -0.472 0.000 2.537 234 F HA 0.549 5.071 4.527 -0.007 0.000 0.275 234 F C 0.866 176.473 175.800 -0.323 0.000 0.947 234 F CA 0.539 58.371 58.000 -0.282 0.000 1.238 234 F CB -0.171 38.678 39.000 -0.252 0.000 1.071 234 F HN 0.456 nan 8.300 nan 0.000 0.749 235 A N 0.746 123.008 122.820 -0.930 0.000 2.304 235 A HA 0.589 4.905 4.320 -0.007 0.000 0.301 235 A C -1.515 175.603 177.584 -0.777 0.000 1.132 235 A CA -0.169 51.288 52.037 -0.966 0.000 0.819 235 A CB -0.076 17.971 19.000 -1.588 0.000 1.094 235 A HN 0.262 nan 8.150 nan 0.000 0.492 236 F N 0.065 119.924 119.950 -0.152 0.000 2.593 236 F HA 0.439 4.962 4.527 -0.007 0.000 0.320 236 F C 0.442 176.296 175.800 0.090 0.000 1.060 236 F CA -0.724 57.254 58.000 -0.037 0.000 0.940 236 F CB 1.843 40.829 39.000 -0.023 0.000 1.268 236 F HN 0.787 nan 8.300 nan 0.000 0.475 237 D N 0.039 120.577 120.400 0.231 0.000 2.430 237 D HA 0.329 4.964 4.640 -0.007 0.000 0.285 237 D C 1.266 177.664 176.300 0.162 0.000 1.210 237 D CA -0.352 53.758 54.000 0.183 0.000 1.080 237 D CB 0.475 41.338 40.800 0.105 0.000 1.134 237 D HN 0.251 nan 8.370 nan 0.000 0.562 238 R N 0.046 120.612 120.500 0.110 0.000 2.177 238 R HA -0.083 4.252 4.340 -0.007 0.000 0.221 238 R C -0.048 176.295 176.300 0.071 0.000 1.110 238 R CA 1.480 57.627 56.100 0.078 0.000 0.875 238 R CB -1.322 29.012 30.300 0.057 0.000 0.810 238 R HN 0.587 nan 8.270 nan 0.000 0.437 239 D N -0.487 119.951 120.400 0.063 0.000 2.419 239 D HA 0.059 4.695 4.640 -0.007 0.000 0.236 239 D C 0.357 176.702 176.300 0.075 0.000 1.165 239 D CA 0.572 54.604 54.000 0.053 0.000 0.882 239 D CB 0.292 41.120 40.800 0.046 0.000 1.201 239 D HN 0.368 nan 8.370 nan 0.000 0.443 240 G N 1.435 110.257 108.800 0.037 0.000 2.764 240 G HA2 0.116 4.072 3.960 -0.007 0.000 0.278 240 G HA3 0.116 4.072 3.960 -0.007 0.000 0.278 240 G C -0.368 174.616 174.900 0.140 0.000 0.686 240 G CA -0.058 45.050 45.100 0.014 0.000 2.105 240 G HN 0.372 nan 8.290 nan 0.000 0.562 241 N N 0.412 119.296 118.700 0.307 0.000 2.308 241 N HA 0.410 5.146 4.740 -0.007 0.000 0.283 241 N C -2.904 172.759 175.510 0.255 0.000 1.105 241 N CA -1.273 51.966 53.050 0.316 0.000 0.840 241 N CB 2.526 41.092 38.487 0.131 0.000 1.633 241 N HN -0.072 nan 8.380 nan 0.000 0.476 242 P HA -0.006 nan 4.420 nan 0.000 0.266 242 P C -0.706 176.415 177.300 -0.300 0.000 1.186 242 P CA 0.358 63.197 63.100 -0.434 0.000 0.767 242 P CB 0.609 32.148 31.700 -0.269 0.000 0.820 243 L N 1.895 122.872 121.223 -0.409 0.000 2.330 243 L HA 0.691 5.027 4.340 -0.007 0.000 0.271 243 L C 0.328 177.026 176.870 -0.287 0.000 1.013 243 L CA -0.230 54.427 54.840 -0.305 0.000 0.816 243 L CB 1.847 43.692 42.059 -0.357 0.000 1.287 243 L HN 0.541 nan 8.230 nan 0.000 0.435 244 S N 0.027 115.576 115.700 -0.253 0.000 2.611 244 S HA 0.393 4.859 4.470 -0.007 0.000 0.268 244 S C -0.388 174.066 174.600 -0.243 0.000 1.156 244 S CA -0.737 57.343 58.200 -0.200 0.000 0.817 244 S CB 0.617 63.769 63.200 -0.080 0.000 1.122 244 S HN 0.346 nan 8.310 nan 0.000 0.466 245 F N 1.125 121.043 119.950 -0.054 0.000 2.733 245 F HA 0.241 4.764 4.527 -0.007 0.000 0.301 245 F C 0.197 175.974 175.800 -0.038 0.000 1.240 245 F CA 0.001 57.973 58.000 -0.047 0.000 1.432 245 F CB -0.518 38.449 39.000 -0.054 0.000 1.089 245 F HN 0.461 nan 8.300 nan 0.000 0.533 246 D N 0.368 120.795 120.400 0.044 0.000 2.313 246 D HA 0.121 4.757 4.640 -0.007 0.000 0.239 246 D C 0.774 177.075 176.300 0.002 0.000 1.142 246 D CA -0.001 54.016 54.000 0.028 0.000 0.847 246 D CB 0.307 41.110 40.800 0.005 0.000 1.082 246 D HN 0.189 nan 8.370 nan 0.000 0.480 247 N N 1.601 120.311 118.700 0.017 0.000 2.925 247 N HA -0.184 4.552 4.740 -0.007 0.000 0.244 247 N C -0.844 174.669 175.510 0.006 0.000 1.000 247 N CA 0.056 53.111 53.050 0.009 0.000 0.895 247 N CB -0.521 37.965 38.487 -0.002 0.000 1.119 247 N HN 0.407 nan 8.380 nan 0.000 0.569 248 I N 1.815 122.394 120.570 0.015 0.000 2.337 248 I HA 0.130 4.296 4.170 -0.007 0.000 0.285 248 I C 1.426 177.590 176.117 0.078 0.000 1.041 248 I CA -0.074 61.233 61.300 0.013 0.000 1.199 248 I CB 1.189 39.134 38.000 -0.092 0.000 1.370 248 I HN 0.172 nan 8.210 nan 0.000 0.470 249 T N -0.198 114.388 114.554 0.052 0.000 3.023 249 T HA 0.122 4.468 4.350 -0.007 0.000 0.253 249 T C 0.644 175.372 174.700 0.046 0.000 1.038 249 T CA -0.220 61.910 62.100 0.050 0.000 0.962 249 T CB 0.396 69.284 68.868 0.034 0.000 1.018 249 T HN 0.364 nan 8.240 nan 0.000 0.521 250 S N 1.070 116.799 115.700 0.049 0.000 2.500 250 S HA 0.565 5.031 4.470 -0.007 0.000 0.301 250 S C -0.220 174.414 174.600 0.056 0.000 1.092 250 S CA -0.644 57.584 58.200 0.047 0.000 1.030 250 S CB 1.378 64.605 63.200 0.046 0.000 1.031 250 S HN 0.259 nan 8.310 nan 0.000 0.483 251 V N 7.384 127.328 119.914 0.049 0.000 2.621 251 V HA 0.092 4.208 4.120 -0.007 0.000 0.300 251 V C -1.437 174.721 176.094 0.108 0.000 1.031 251 V CA -0.336 61.994 62.300 0.050 0.000 1.210 251 V CB -0.766 31.098 31.823 0.069 0.000 0.864 251 V HN 0.719 nan 8.190 nan 0.000 0.477 252 P HA 0.356 nan 4.420 nan 0.000 0.281 252 P C -0.593 176.897 177.300 0.317 0.000 1.281 252 P CA -0.936 62.279 63.100 0.191 0.000 0.811 252 P CB 1.092 32.868 31.700 0.126 0.000 1.154 253 R N -0.601 120.061 120.500 0.270 0.000 2.340 253 R HA 0.432 4.768 4.340 -0.007 0.000 0.300 253 R C 1.094 177.602 176.300 0.348 0.000 1.069 253 R CA -0.099 56.136 56.100 0.225 0.000 0.984 253 R CB 0.384 30.755 30.300 0.119 0.000 1.003 253 R HN 0.636 nan 8.270 nan 0.000 0.459 254 G N 1.686 110.618 108.800 0.220 0.000 3.936 254 G HA2 0.325 4.281 3.960 -0.007 0.000 0.296 254 G HA3 0.325 4.281 3.960 -0.007 0.000 0.296 254 G C 0.811 175.811 174.900 0.166 0.000 1.121 254 G CA 0.170 45.447 45.100 0.295 0.000 0.899 254 G HN 0.916 nan 8.290 nan 0.000 0.542 255 G N 1.562 110.101 108.800 -0.435 0.000 2.660 255 G HA2 -0.374 3.582 3.960 -0.007 0.000 0.321 255 G HA3 -0.374 3.582 3.960 -0.007 0.000 0.321 255 G C 0.704 175.083 174.900 -0.868 0.000 1.246 255 G CA 0.406 44.582 45.100 -1.540 0.000 1.000 255 G HN 0.415 nan 8.290 nan 0.000 0.550 256 N N 2.441 120.573 118.700 -0.947 0.000 2.451 256 N HA 0.501 5.237 4.740 -0.007 0.000 0.264 256 N C 0.839 176.207 175.510 -0.237 0.000 1.167 256 N CA 0.677 53.294 53.050 -0.722 0.000 0.898 256 N CB 0.396 38.285 38.487 -0.997 0.000 1.176 256 N HN 0.877 nan 8.380 nan 0.000 0.507 257 A N -0.421 122.449 122.820 0.083 0.000 2.346 257 A HA 0.468 4.784 4.320 -0.007 0.000 0.255 257 A C 1.626 179.304 177.584 0.157 0.000 1.113 257 A CA 0.299 52.486 52.037 0.251 0.000 0.798 257 A CB -0.107 18.961 19.000 0.113 0.000 1.073 257 A HN 0.288 nan 8.150 nan 0.000 0.502 258 G N -0.953 107.963 108.800 0.192 0.000 2.422 258 G HA2 0.296 4.252 3.960 -0.007 0.000 0.218 258 G HA3 0.296 4.252 3.960 -0.007 0.000 0.218 258 G C 1.436 176.366 174.900 0.049 0.000 1.146 258 G CA 1.339 46.537 45.100 0.164 0.000 0.769 258 G HN 2.255 nan 8.290 nan 0.000 0.547 259 G N -0.146 108.661 108.800 0.011 0.000 2.675 259 G HA2 -0.175 3.780 3.960 -0.007 0.000 0.312 259 G HA3 -0.175 3.780 3.960 -0.007 0.000 0.312 259 G C 1.411 176.338 174.900 0.044 0.000 1.186 259 G CA 0.872 45.977 45.100 0.009 0.000 0.965 259 G HN 1.337 nan 8.290 nan 0.000 0.548 260 G N 1.486 110.300 108.800 0.024 0.000 3.026 260 G HA2 0.584 4.539 3.960 -0.007 0.000 0.208 260 G HA3 0.584 4.539 3.960 -0.007 0.000 0.208 260 G C 0.638 175.556 174.900 0.030 0.000 1.169 260 G CA 1.334 46.450 45.100 0.027 0.000 0.788 260 G HN 1.645 nan 8.290 nan 0.000 0.533 261 G N -1.395 107.433 108.800 0.047 0.000 3.022 261 G HA2 0.490 4.446 3.960 -0.007 0.000 0.284 261 G HA3 0.490 4.446 3.960 -0.007 0.000 0.284 261 G C -0.688 174.282 174.900 0.116 0.000 1.375 261 G CA -0.619 44.520 45.100 0.065 0.000 0.902 261 G HN 0.021 nan 8.290 nan 0.000 0.538 262 Q N 0.037 119.922 119.800 0.140 0.000 2.524 262 Q HA 0.199 4.535 4.340 -0.007 0.000 0.246 262 Q C -1.908 174.254 176.000 0.271 0.000 1.063 262 Q CA -0.997 54.931 55.803 0.210 0.000 0.945 262 Q CB 0.173 29.030 28.738 0.198 0.000 1.292 262 Q HN 0.185 nan 8.270 nan 0.000 0.518 263 P HA 0.152 nan 4.420 nan 0.000 0.273 263 P C -0.359 177.192 177.300 0.419 0.000 1.248 263 P CA 0.352 63.663 63.100 0.351 0.000 0.817 263 P CB 0.309 32.182 31.700 0.289 0.000 0.995 264 G N -2.355 106.728 108.800 0.470 0.000 2.337 264 G HA2 0.349 4.305 3.960 -0.007 0.000 0.298 264 G HA3 0.349 4.305 3.960 -0.007 0.000 0.298 264 G C -2.532 172.146 174.900 -0.371 0.000 1.335 264 G CA -0.740 44.471 45.100 0.185 0.000 0.875 264 G HN 0.553 nan 8.290 nan 0.000 0.579 265 W N -0.317 120.193 121.300 -1.317 0.000 3.005 265 W HA 0.607 5.263 4.660 -0.007 0.000 0.343 265 W C -1.463 174.503 176.519 -0.922 0.000 1.243 265 W CA -0.990 55.690 57.345 -1.107 0.000 1.186 265 W CB 2.169 30.744 29.460 -1.474 0.000 1.453 265 W HN 0.648 nan 8.180 nan 0.000 0.575 266 M N 3.653 122.777 119.600 -0.794 0.000 2.063 266 M HA 0.418 4.894 4.480 -0.007 0.000 0.348 266 M C -1.339 174.953 176.300 -0.012 0.000 1.180 266 M CA 0.077 55.195 55.300 -0.303 0.000 1.059 266 M CB 0.134 32.560 32.600 -0.290 0.000 1.544 266 M HN 0.163 nan 8.290 nan 0.000 0.447 267 L N 4.812 126.128 121.223 0.155 0.000 2.325 267 L HA 0.521 4.857 4.340 -0.007 0.000 0.278 267 L C 0.195 177.165 176.870 0.167 0.000 1.023 267 L CA -0.998 53.960 54.840 0.196 0.000 0.811 267 L CB 1.406 43.568 42.059 0.171 0.000 1.249 267 L HN 0.595 nan 8.230 nan 0.000 0.431 268 K N 1.073 121.393 120.400 -0.134 0.000 2.319 268 K HA 0.403 4.719 4.320 -0.007 0.000 0.265 268 K C -0.745 175.726 176.600 -0.215 0.000 1.000 268 K CA -0.408 55.508 56.287 -0.618 0.000 0.943 268 K CB 0.911 32.790 32.500 -1.034 0.000 0.950 268 K HN 0.533 nan 8.250 nan 0.000 0.485 269 C N 0.569 119.760 119.300 -0.182 0.000 3.213 269 C HA 0.293 4.748 4.460 -0.007 0.000 0.319 269 C C -0.336 174.752 174.990 0.164 0.000 1.386 269 C CA -1.072 57.978 59.018 0.053 0.000 1.494 269 C CB 1.611 29.361 27.740 0.016 0.000 1.905 269 C HN 0.827 nan 8.230 nan 0.000 0.456 270 K N 0.538 121.018 120.400 0.133 0.000 2.466 270 K HA 0.320 4.636 4.320 -0.007 0.000 0.278 270 K C 1.062 177.704 176.600 0.070 0.000 1.048 270 K CA 1.650 58.007 56.287 0.115 0.000 1.088 270 K CB -0.369 32.171 32.500 0.066 0.000 0.884 270 K HN 1.239 nan 8.250 nan 0.000 0.478 271 G N 4.802 113.606 108.800 0.007 0.000 2.157 271 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.248 271 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.248 271 G C 0.613 175.437 174.900 -0.126 0.000 0.979 271 G CA 0.380 45.425 45.100 -0.091 0.000 0.650 271 G HN 0.924 nan 8.290 nan 0.000 0.529 272 W N 0.934 122.174 121.300 -0.100 0.000 2.359 272 W HA -0.036 4.626 4.660 0.004 0.000 0.275 272 W C 1.137 177.650 176.519 -0.010 0.000 1.217 272 W CA 1.458 58.726 57.345 -0.129 0.000 1.196 272 W CB -0.710 28.519 29.460 -0.385 0.000 1.129 272 W HN 0.406 nan 8.180 nan 0.000 0.566 273 E N 1.076 120.707 120.200 -0.949 0.000 2.106 273 E HA -0.150 4.196 4.350 -0.007 0.000 0.192 273 E C 2.362 178.779 176.600 -0.305 0.000 0.984 273 E CA 3.036 58.946 56.400 -0.817 0.000 0.806 273 E CB -0.806 28.359 29.700 -0.892 0.000 0.750 273 E HN 0.409 nan 8.360 nan 0.000 0.458 274 T N -2.768 111.658 114.554 -0.213 0.000 2.990 274 T HA 0.055 4.401 4.350 -0.007 0.000 0.250 274 T C 0.495 175.182 174.700 -0.022 0.000 1.041 274 T CA -0.088 61.954 62.100 -0.097 0.000 1.010 274 T CB 0.252 69.066 68.868 -0.089 0.000 1.003 274 T HN -0.134 nan 8.240 nan 0.000 0.499 275 D N 1.265 121.670 120.400 0.007 0.000 2.472 275 D HA 0.590 5.226 4.640 -0.007 0.000 0.234 275 D C 1.239 177.635 176.300 0.160 0.000 1.088 275 D CA -0.259 53.783 54.000 0.070 0.000 0.882 275 D CB 1.364 42.203 40.800 0.064 0.000 1.037 275 D HN 0.214 nan 8.370 nan 0.000 0.520 276 A N 3.434 126.347 122.820 0.155 0.000 2.084 276 A HA -0.169 4.146 4.320 -0.007 0.000 0.221 276 A C 1.131 178.879 177.584 0.273 0.000 1.161 276 A CA 1.227 53.392 52.037 0.214 0.000 0.653 276 A CB 0.104 19.173 19.000 0.115 0.000 0.802 276 A HN 0.470 nan 8.150 nan 0.000 0.457 277 D N -0.921 119.614 120.400 0.226 0.000 2.501 277 D HA 0.138 4.774 4.640 -0.007 0.000 0.226 277 D C 0.029 176.494 176.300 0.275 0.000 1.198 277 D CA 0.161 54.297 54.000 0.227 0.000 0.830 277 D CB 0.282 41.149 40.800 0.113 0.000 1.014 277 D HN 0.196 nan 8.370 nan 0.000 0.496 278 S N 0.747 116.638 115.700 0.318 0.000 4.120 278 S HA 0.207 4.673 4.470 -0.007 0.000 0.196 278 S C -0.878 173.738 174.600 0.027 0.000 1.447 278 S CA -0.279 57.998 58.200 0.129 0.000 0.939 278 S CB -0.574 62.669 63.200 0.072 0.000 1.496 278 S HN 0.029 nan 8.310 nan 0.000 0.460 279 Y N 0.022 120.346 120.300 0.041 0.000 2.615 279 Y HA 0.611 5.156 4.550 -0.008 0.000 0.341 279 Y C -0.096 175.826 175.900 0.036 0.000 1.089 279 Y CA -1.183 56.951 58.100 0.056 0.000 1.049 279 Y CB 1.689 40.178 38.460 0.048 0.000 1.296 279 Y HN 0.199 nan 8.280 nan 0.000 0.470 280 V N -1.452 118.619 119.914 0.261 0.000 3.040 280 V HA 0.599 4.715 4.120 -0.007 0.000 0.312 280 V C -2.000 174.258 176.094 0.273 0.000 1.115 280 V CA -1.226 61.200 62.300 0.209 0.000 0.998 280 V CB 2.328 34.242 31.823 0.153 0.000 1.042 280 V HN 0.705 nan 8.190 nan 0.000 0.433 281 Y N 2.575 122.962 120.300 0.146 0.000 2.356 281 Y HA 0.673 5.218 4.550 -0.008 0.000 0.334 281 Y C -0.999 175.023 175.900 0.204 0.000 0.958 281 Y CA -1.190 56.988 58.100 0.131 0.000 1.196 281 Y CB 1.585 40.067 38.460 0.036 0.000 1.137 281 Y HN 0.748 nan 8.280 nan 0.000 0.485 282 F N 5.689 125.534 119.950 -0.174 0.000 2.334 282 F HA 0.397 4.919 4.527 -0.007 0.000 0.367 282 F C -0.141 175.684 175.800 0.040 0.000 1.115 282 F CA -0.427 57.604 58.000 0.052 0.000 1.116 282 F CB 0.654 39.775 39.000 0.201 0.000 1.230 282 F HN 0.354 nan 8.300 nan 0.000 0.484 283 T N 7.751 122.281 114.554 -0.039 0.000 2.743 283 T HA 0.400 4.746 4.350 -0.007 0.000 0.293 283 T C 0.411 175.174 174.700 0.105 0.000 0.945 283 T CA -0.228 61.962 62.100 0.150 0.000 1.030 283 T CB 0.373 69.343 68.868 0.170 0.000 0.912 283 T HN 0.383 nan 8.240 nan 0.000 0.483 284 I N 3.823 124.611 120.570 0.364 0.000 2.268 284 I HA 0.343 4.509 4.170 -0.007 0.000 0.290 284 I C 0.984 177.279 176.117 0.295 0.000 1.125 284 I CA -0.584 60.939 61.300 0.371 0.000 1.236 284 I CB 0.085 38.344 38.000 0.431 0.000 1.469 284 I HN 0.642 nan 8.210 nan 0.000 0.512 285 A N 3.992 126.947 122.820 0.224 0.000 2.280 285 A HA 0.643 4.959 4.320 -0.007 0.000 0.268 285 A C 1.247 178.980 177.584 0.249 0.000 1.111 285 A CA 0.423 52.583 52.037 0.206 0.000 0.814 285 A CB 0.615 19.699 19.000 0.139 0.000 1.093 285 A HN 0.727 nan 8.150 nan 0.000 0.498 286 A N -0.223 122.722 122.820 0.208 0.000 1.924 286 A HA 0.032 4.347 4.320 -0.007 0.000 0.211 286 A C 1.335 179.036 177.584 0.195 0.000 1.198 286 A CA 0.727 52.886 52.037 0.203 0.000 0.657 286 A CB -0.416 18.672 19.000 0.147 0.000 0.852 286 A HN 0.753 nan 8.150 nan 0.000 0.454 287 N N 0.508 119.293 118.700 0.142 0.000 2.617 287 N HA -0.027 4.709 4.740 -0.007 0.000 0.198 287 N C 0.677 176.264 175.510 0.128 0.000 1.317 287 N CA 1.308 54.429 53.050 0.118 0.000 0.892 287 N CB -0.161 38.375 38.487 0.082 0.000 1.041 287 N HN 0.820 nan 8.380 nan 0.000 0.450 288 M N -4.670 115.032 119.600 0.170 0.000 3.836 288 M HA 0.178 4.654 4.480 -0.007 0.000 0.525 288 M C 0.706 177.114 176.300 0.179 0.000 1.740 288 M CA -0.543 54.843 55.300 0.143 0.000 0.680 288 M CB -0.499 32.160 32.600 0.097 0.000 1.532 288 M HN -0.014 nan 8.290 nan 0.000 0.574 289 W N 3.498 124.845 121.300 0.078 0.000 2.321 289 W HA -0.026 4.630 4.660 -0.007 0.000 0.306 289 W C -1.564 175.019 176.519 0.107 0.000 1.217 289 W CA 2.312 59.717 57.345 0.101 0.000 1.257 289 W CB -1.349 28.169 29.460 0.095 0.000 1.145 289 W HN 0.244 nan 8.180 nan 0.000 0.509 290 P HA -0.242 nan 4.420 nan 0.000 0.213 290 P C 1.497 178.691 177.300 -0.176 0.000 1.170 290 P CA 2.715 65.774 63.100 -0.068 0.000 0.898 290 P CB -0.293 31.442 31.700 0.058 0.000 0.787 291 Q N -0.553 119.194 119.800 -0.088 0.000 2.096 291 Q HA -0.192 4.144 4.340 -0.007 0.000 0.208 291 Q C 2.148 177.942 176.000 -0.343 0.000 0.993 291 Q CA 1.624 57.350 55.803 -0.127 0.000 0.862 291 Q CB -1.277 27.474 28.738 0.021 0.000 0.915 291 Q HN 0.270 nan 8.270 nan 0.000 0.416 292 I N -0.284 120.129 120.570 -0.263 0.000 2.194 292 I HA -0.363 3.803 4.170 -0.007 0.000 0.246 292 I C 1.893 177.755 176.117 -0.425 0.000 1.093 292 I CA 0.996 62.149 61.300 -0.246 0.000 1.355 292 I CB -0.420 37.508 38.000 -0.121 0.000 1.046 292 I HN 0.318 nan 8.210 nan 0.000 0.413 293 C N -0.033 118.928 119.300 -0.565 0.000 2.432 293 C HA -0.112 4.344 4.460 -0.007 0.000 0.282 293 C C 2.389 177.035 174.990 -0.574 0.000 1.388 293 C CA 0.217 58.788 59.018 -0.746 0.000 1.777 293 C CB -1.064 26.267 27.740 -0.682 0.000 1.882 293 C HN 0.521 nan 8.230 nan 0.000 0.520 294 D N 0.280 120.396 120.400 -0.473 0.000 2.137 294 D HA -0.067 4.569 4.640 -0.007 0.000 0.202 294 D C 2.177 178.198 176.300 -0.466 0.000 0.970 294 D CA 0.863 54.635 54.000 -0.382 0.000 0.837 294 D CB -0.220 40.424 40.800 -0.260 0.000 0.981 294 D HN 0.482 nan 8.370 nan 0.000 0.475 295 M N 0.372 119.481 119.600 -0.819 0.000 2.098 295 M HA -0.097 4.379 4.480 -0.007 0.000 0.262 295 M C 1.197 177.332 176.300 -0.276 0.000 1.072 295 M CA 0.990 55.890 55.300 -0.666 0.000 1.133 295 M CB 0.113 32.183 32.600 -0.882 0.000 1.344 295 M HN -0.158 nan 8.290 nan 0.000 0.414 296 I N 2.941 123.323 120.570 -0.313 0.000 3.493 296 I HA -0.112 4.054 4.170 -0.007 0.000 0.311 296 I C -0.085 175.910 176.117 -0.205 0.000 1.210 296 I CA 0.457 61.658 61.300 -0.164 0.000 1.210 296 I CB -2.656 35.241 38.000 -0.172 0.000 0.993 296 I HN 0.503 nan 8.210 nan 0.000 0.539 297 D N 2.199 122.486 120.400 -0.189 0.000 3.025 297 D HA -0.275 4.361 4.640 -0.007 0.000 0.201 297 D C 0.009 176.120 176.300 -0.316 0.000 1.267 297 D CA 0.647 54.543 54.000 -0.173 0.000 0.736 297 D CB -0.648 40.143 40.800 -0.015 0.000 0.883 297 D HN 0.294 nan 8.370 nan 0.000 0.388 298 K N 1.566 121.606 120.400 -0.599 0.000 2.896 298 K HA 0.229 4.545 4.320 -0.007 0.000 0.228 298 K C -2.334 173.692 176.600 -0.957 0.000 1.151 298 K CA -1.338 54.374 56.287 -0.957 0.000 1.035 298 K CB 2.155 33.528 32.500 -1.879 0.000 1.263 298 K HN 0.063 nan 8.250 nan 0.000 0.574 299 P HA 0.008 nan 4.420 nan 0.000 0.245 299 P C 0.298 177.499 177.300 -0.166 0.000 1.206 299 P CA 0.514 63.438 63.100 -0.294 0.000 0.781 299 P CB 0.496 32.095 31.700 -0.168 0.000 0.994 300 E N -1.527 118.562 120.200 -0.185 0.000 2.472 300 E HA -0.130 4.216 4.350 -0.007 0.000 0.200 300 E C 0.980 177.751 176.600 0.285 0.000 1.046 300 E CA 0.853 57.273 56.400 0.033 0.000 0.871 300 E CB -0.689 29.051 29.700 0.067 0.000 0.806 300 E HN 0.431 nan 8.360 nan 0.000 0.533 301 W N 0.739 122.136 121.300 0.161 0.000 2.644 301 W HA 0.231 4.886 4.660 -0.008 0.000 0.279 301 W C 1.559 178.319 176.519 0.402 0.000 1.164 301 W CA -0.177 57.421 57.345 0.422 0.000 1.457 301 W CB -0.964 28.890 29.460 0.658 0.000 1.087 301 W HN 0.041 nan 8.180 nan 0.000 0.573 302 K N 0.444 121.150 120.400 0.509 0.000 2.144 302 K HA -0.193 4.122 4.320 -0.007 0.000 0.209 302 K C 0.699 177.459 176.600 0.266 0.000 1.047 302 K CA 1.911 58.425 56.287 0.378 0.000 0.927 302 K CB -0.299 32.294 32.500 0.155 0.000 0.716 302 K HN 0.099 nan 8.250 nan 0.000 0.454 303 D N 0.289 120.802 120.400 0.190 0.000 2.368 303 D HA -0.006 4.630 4.640 -0.007 0.000 0.218 303 D C -0.293 176.053 176.300 0.077 0.000 1.112 303 D CA 0.281 54.346 54.000 0.108 0.000 0.834 303 D CB 0.257 41.094 40.800 0.062 0.000 0.953 303 D HN 0.107 nan 8.370 nan 0.000 0.505 304 D N 1.066 121.534 120.400 0.113 0.000 2.460 304 D HA 0.148 4.783 4.640 -0.007 0.000 0.232 304 D C -1.831 174.467 176.300 -0.003 0.000 1.079 304 D CA -2.162 51.830 54.000 -0.014 0.000 0.864 304 D CB 2.350 43.042 40.800 -0.180 0.000 1.048 304 D HN -0.218 nan 8.370 nan 0.000 0.523 305 P HA -0.149 nan 4.420 nan 0.000 0.217 305 P C 0.836 178.098 177.300 -0.064 0.000 1.148 305 P CA 1.105 64.182 63.100 -0.038 0.000 0.834 305 P CB 0.242 31.918 31.700 -0.040 0.000 0.783 306 A N -3.231 119.537 122.820 -0.087 0.000 2.258 306 A HA -0.048 4.268 4.320 -0.007 0.000 0.206 306 A C 1.270 178.934 177.584 0.133 0.000 1.222 306 A CA 0.853 52.854 52.037 -0.060 0.000 0.822 306 A CB -1.298 17.631 19.000 -0.118 0.000 0.804 306 A HN 0.301 nan 8.150 nan 0.000 0.483 307 Y N -1.455 118.699 120.300 -0.243 0.000 2.728 307 Y HA 0.015 4.561 4.550 -0.007 0.000 0.267 307 Y C 1.619 177.016 175.900 -0.838 0.000 1.169 307 Y CA -0.105 57.758 58.100 -0.395 0.000 1.168 307 Y CB 0.237 38.671 38.460 -0.044 0.000 1.370 307 Y HN 0.470 nan 8.280 nan 0.000 0.482 308 N N 1.161 119.654 118.700 -0.345 0.000 2.416 308 N HA 0.025 4.761 4.740 -0.007 0.000 0.215 308 N C -0.708 174.522 175.510 -0.465 0.000 1.208 308 N CA 0.661 53.343 53.050 -0.613 0.000 0.834 308 N CB 0.081 38.590 38.487 0.037 0.000 1.072 308 N HN 0.048 nan 8.380 nan 0.000 0.472 309 T N -0.290 113.977 114.554 -0.478 0.000 2.923 309 T HA 0.201 4.547 4.350 -0.007 0.000 0.311 309 T C 0.196 174.755 174.700 -0.235 0.000 1.183 309 T CA -0.695 61.258 62.100 -0.243 0.000 1.020 309 T CB 1.252 70.048 68.868 -0.119 0.000 1.165 309 T HN -0.012 nan 8.240 nan 0.000 0.482 310 F N 1.937 121.755 119.950 -0.219 0.000 2.065 310 F HA -0.165 4.358 4.527 -0.007 0.000 0.298 310 F C 2.102 177.801 175.800 -0.169 0.000 1.112 310 F CA 1.974 59.868 58.000 -0.178 0.000 1.212 310 F CB 0.120 39.060 39.000 -0.100 0.000 0.975 310 F HN 0.630 nan 8.300 nan 0.000 0.476 311 E N -0.159 120.097 120.200 0.093 0.000 2.106 311 E HA -0.034 4.312 4.350 -0.007 0.000 0.192 311 E C 1.906 178.440 176.600 -0.111 0.000 0.984 311 E CA 1.114 57.521 56.400 0.011 0.000 0.806 311 E CB -0.814 28.906 29.700 0.033 0.000 0.750 311 E HN 0.382 nan 8.360 nan 0.000 0.458 312 G N 0.030 108.743 108.800 -0.144 0.000 3.474 312 G HA2 0.059 4.015 3.960 -0.007 0.000 0.269 312 G HA3 0.059 4.015 3.960 -0.007 0.000 0.269 312 G C 0.812 175.560 174.900 -0.254 0.000 1.339 312 G CA -0.164 44.838 45.100 -0.163 0.000 1.258 312 G HN 0.093 nan 8.290 nan 0.000 0.560 313 R N -1.002 119.299 120.500 -0.332 0.000 2.390 313 R HA -0.043 4.293 4.340 -0.007 0.000 0.201 313 R C 1.796 177.826 176.300 -0.450 0.000 0.908 313 R CA 0.606 56.434 56.100 -0.454 0.000 1.480 313 R CB 0.003 29.909 30.300 -0.655 0.000 1.681 313 R HN 0.236 nan 8.270 nan 0.000 0.464 314 V N 0.321 119.986 119.914 -0.414 0.000 3.330 314 V HA -0.019 4.097 4.120 -0.007 0.000 0.273 314 V C 0.776 176.717 176.094 -0.256 0.000 1.179 314 V CA 1.766 63.845 62.300 -0.369 0.000 1.174 314 V CB -0.368 31.282 31.823 -0.288 0.000 0.794 314 V HN 0.375 nan 8.190 nan 0.000 0.527 315 D N 1.025 121.278 120.400 -0.245 0.000 2.441 315 D HA 0.029 4.665 4.640 -0.007 0.000 0.210 315 D C 1.175 177.344 176.300 -0.219 0.000 1.102 315 D CA 0.353 54.240 54.000 -0.188 0.000 0.840 315 D CB 0.161 40.880 40.800 -0.133 0.000 0.990 315 D HN 0.745 nan 8.370 nan 0.000 0.505 316 K N 0.227 120.443 120.400 -0.306 0.000 2.684 316 K HA 0.259 4.575 4.320 -0.007 0.000 0.189 316 K C 1.314 177.621 176.600 -0.488 0.000 1.154 316 K CA -0.355 55.724 56.287 -0.347 0.000 1.109 316 K CB 0.177 32.492 32.500 -0.307 0.000 0.826 316 K HN -0.093 nan 8.250 nan 0.000 0.501 317 L N 0.896 121.810 121.223 -0.516 0.000 1.971 317 L HA -0.160 4.176 4.340 -0.007 0.000 0.215 317 L C 1.968 178.408 176.870 -0.717 0.000 1.072 317 L CA 1.610 56.071 54.840 -0.632 0.000 0.758 317 L CB -0.264 41.509 42.059 -0.477 0.000 0.889 317 L HN 0.346 nan 8.230 nan 0.000 0.433 318 M N -0.991 118.213 119.600 -0.660 0.000 2.446 318 M HA -0.181 4.295 4.480 -0.007 0.000 0.263 318 M C 1.576 177.607 176.300 -0.448 0.000 1.066 318 M CA 1.252 56.132 55.300 -0.699 0.000 1.087 318 M CB -1.287 30.384 32.600 -1.548 0.000 1.406 318 M HN 0.290 nan 8.290 nan 0.000 0.459 319 D N 0.441 120.593 120.400 -0.413 0.000 2.162 319 D HA 0.031 4.667 4.640 -0.007 0.000 0.203 319 D C 2.223 178.366 176.300 -0.262 0.000 0.967 319 D CA 0.924 54.767 54.000 -0.262 0.000 0.840 319 D CB 0.151 40.808 40.800 -0.237 0.000 0.972 319 D HN 0.377 nan 8.370 nan 0.000 0.482 320 I N 0.452 120.742 120.570 -0.467 0.000 2.202 320 I HA -0.236 3.930 4.170 -0.007 0.000 0.242 320 I C 2.330 178.275 176.117 -0.287 0.000 1.091 320 I CA 0.928 61.934 61.300 -0.490 0.000 1.368 320 I CB -0.393 37.152 38.000 -0.759 0.000 1.058 320 I HN -0.102 nan 8.210 nan 0.000 0.410 321 F N 1.078 120.868 119.950 -0.266 0.000 2.091 321 F HA -0.289 4.234 4.527 -0.006 0.000 0.299 321 F C 2.862 178.539 175.800 -0.205 0.000 1.103 321 F CA 1.428 59.275 58.000 -0.254 0.000 1.228 321 F CB -0.518 38.292 39.000 -0.316 0.000 0.984 321 F HN 0.022 nan 8.300 nan 0.000 0.477 322 S N 0.258 115.966 115.700 0.013 0.000 2.370 322 S HA -0.229 4.237 4.470 -0.007 0.000 0.226 322 S C 1.639 176.219 174.600 -0.032 0.000 1.033 322 S CA 1.421 59.617 58.200 -0.005 0.000 1.011 322 S CB -0.745 62.458 63.200 0.004 0.000 0.852 322 S HN 0.327 nan 8.310 nan 0.000 0.457 323 F N 2.285 122.149 119.950 -0.143 0.000 2.000 323 F HA -0.134 4.390 4.527 -0.006 0.000 0.295 323 F C 2.033 177.715 175.800 -0.196 0.000 1.159 323 F CA 1.473 59.394 58.000 -0.131 0.000 1.171 323 F CB -0.620 38.311 39.000 -0.115 0.000 0.971 323 F HN 0.052 nan 8.300 nan 0.000 0.479 324 I N 0.528 121.116 120.570 0.029 0.000 2.147 324 I HA -0.433 3.733 4.170 -0.007 0.000 0.245 324 I C 2.453 178.126 176.117 -0.740 0.000 1.059 324 I CA 2.141 63.225 61.300 -0.361 0.000 1.320 324 I CB -0.884 36.742 38.000 -0.623 0.000 1.021 324 I HN 0.408 nan 8.210 nan 0.000 0.415 325 E N 0.777 120.639 120.200 -0.563 0.000 2.171 325 E HA -0.288 4.058 4.350 -0.007 0.000 0.197 325 E C 2.087 178.504 176.600 -0.305 0.000 0.997 325 E CA 2.220 58.332 56.400 -0.479 0.000 0.810 325 E CB -0.037 29.532 29.700 -0.217 0.000 0.738 325 E HN 0.698 nan 8.360 nan 0.000 0.467 326 T N -1.040 113.338 114.554 -0.294 0.000 2.788 326 T HA -0.150 4.195 4.350 -0.007 0.000 0.268 326 T C 1.627 176.270 174.700 -0.094 0.000 1.044 326 T CA 1.333 63.309 62.100 -0.206 0.000 1.139 326 T CB -0.227 68.442 68.868 -0.331 0.000 0.867 326 T HN 0.147 nan 8.240 nan 0.000 0.454 327 K N -0.047 120.301 120.400 -0.086 0.000 2.365 327 K HA 0.103 4.419 4.320 -0.007 0.000 0.199 327 K C 1.276 178.238 176.600 0.604 0.000 1.045 327 K CA 0.559 56.990 56.287 0.240 0.000 0.962 327 K CB -0.078 32.641 32.500 0.366 0.000 0.759 327 K HN 0.362 nan 8.250 nan 0.000 0.469 328 F N 0.544 120.596 119.950 0.169 0.000 2.754 328 F HA 0.248 4.771 4.527 -0.008 0.000 0.297 328 F C 2.224 178.080 175.800 0.093 0.000 1.122 328 F CA -0.819 57.290 58.000 0.183 0.000 1.400 328 F CB -0.975 38.099 39.000 0.124 0.000 1.117 328 F HN -0.076 nan 8.300 nan 0.000 0.587 329 A N -0.091 122.870 122.820 0.235 0.000 1.971 329 A HA -0.289 4.027 4.320 -0.007 0.000 0.222 329 A C 1.116 178.778 177.584 0.129 0.000 1.182 329 A CA 2.411 54.538 52.037 0.150 0.000 0.649 329 A CB -0.849 18.205 19.000 0.090 0.000 0.818 329 A HN 0.278 nan 8.150 nan 0.000 0.458 330 D N -0.966 119.494 120.400 0.101 0.000 3.068 330 D HA 0.421 5.057 4.640 -0.007 0.000 0.327 330 D C -0.457 175.862 176.300 0.033 0.000 1.361 330 D CA -0.104 53.928 54.000 0.053 0.000 0.877 330 D CB -0.125 40.685 40.800 0.017 0.000 1.088 330 D HN 0.366 nan 8.370 nan 0.000 0.489 331 K N 0.138 120.575 120.400 0.062 0.000 2.555 331 K HA 0.333 4.649 4.320 -0.007 0.000 0.279 331 K C -1.500 175.127 176.600 0.044 0.000 0.986 331 K CA -1.072 55.238 56.287 0.038 0.000 0.880 331 K CB 1.642 34.164 32.500 0.037 0.000 1.474 331 K HN 0.071 nan 8.250 nan 0.000 0.433 332 D N -0.084 120.337 120.400 0.035 0.000 2.326 332 D HA 0.241 4.876 4.640 -0.007 0.000 0.251 332 D C 0.391 176.656 176.300 -0.059 0.000 1.023 332 D CA -0.693 53.313 54.000 0.010 0.000 0.966 332 D CB 1.102 41.937 40.800 0.059 0.000 1.156 332 D HN 0.343 nan 8.370 nan 0.000 0.494 333 K N -0.227 120.057 120.400 -0.194 0.000 2.071 333 K HA -0.237 4.078 4.320 -0.007 0.000 0.217 333 K C 1.622 178.045 176.600 -0.295 0.000 1.054 333 K CA 2.067 58.155 56.287 -0.332 0.000 0.937 333 K CB -0.518 31.600 32.500 -0.637 0.000 0.719 333 K HN 0.378 nan 8.250 nan 0.000 0.454 334 F N 1.121 121.095 119.950 0.040 0.000 2.146 334 F HA -0.090 4.432 4.527 -0.009 0.000 0.298 334 F C 2.199 178.022 175.800 0.039 0.000 1.096 334 F CA 1.123 59.145 58.000 0.036 0.000 1.275 334 F CB -0.590 38.429 39.000 0.033 0.000 1.008 334 F HN 0.088 nan 8.300 nan 0.000 0.480 335 E N 0.229 120.544 120.200 0.191 0.000 2.077 335 E HA -0.154 4.192 4.350 -0.007 0.000 0.193 335 E C 2.371 179.058 176.600 0.145 0.000 0.989 335 E CA 1.482 57.964 56.400 0.136 0.000 0.800 335 E CB -0.367 29.381 29.700 0.080 0.000 0.746 335 E HN 0.176 nan 8.360 nan 0.000 0.452 336 V N 0.993 120.938 119.914 0.052 0.000 2.427 336 V HA -0.222 3.894 4.120 -0.007 0.000 0.248 336 V C 2.229 178.306 176.094 -0.028 0.000 1.051 336 V CA 1.981 64.247 62.300 -0.058 0.000 1.048 336 V CB -0.553 31.007 31.823 -0.439 0.000 0.666 336 V HN 0.326 nan 8.190 nan 0.000 0.456 337 T N -0.792 113.776 114.554 0.024 0.000 2.821 337 T HA -0.179 4.167 4.350 -0.007 0.000 0.267 337 T C 1.861 176.624 174.700 0.105 0.000 1.046 337 T CA 1.601 63.738 62.100 0.062 0.000 1.139 337 T CB -0.053 68.876 68.868 0.101 0.000 0.871 337 T HN 0.612 nan 8.240 nan 0.000 0.454 338 E N -0.345 119.944 120.200 0.148 0.000 2.028 338 E HA -0.133 4.213 4.350 -0.007 0.000 0.190 338 E C 1.949 178.670 176.600 0.203 0.000 0.984 338 E CA 0.786 57.275 56.400 0.148 0.000 0.800 338 E CB -0.178 29.607 29.700 0.141 0.000 0.758 338 E HN 0.567 nan 8.360 nan 0.000 0.448 339 W N 1.195 122.519 121.300 0.039 0.000 2.389 339 W HA -0.123 4.533 4.660 -0.007 0.000 0.267 339 W C 1.528 178.153 176.519 0.176 0.000 1.219 339 W CA 1.691 59.083 57.345 0.079 0.000 1.189 339 W CB -0.274 29.223 29.460 0.061 0.000 1.129 339 W HN 0.168 nan 8.180 nan 0.000 0.581 340 A N -0.244 122.643 122.820 0.111 0.000 1.963 340 A HA 0.341 4.656 4.320 -0.007 0.000 0.207 340 A C 2.084 179.741 177.584 0.122 0.000 1.243 340 A CA 0.917 53.002 52.037 0.079 0.000 0.728 340 A CB -1.194 17.822 19.000 0.026 0.000 0.895 340 A HN 0.231 nan 8.150 nan 0.000 0.467 341 A N 0.321 123.184 122.820 0.072 0.000 2.042 341 A HA -0.309 4.007 4.320 -0.007 0.000 0.222 341 A C 2.019 179.602 177.584 -0.002 0.000 1.167 341 A CA 2.003 54.064 52.037 0.041 0.000 0.649 341 A CB -0.725 18.301 19.000 0.043 0.000 0.809 341 A HN 0.694 nan 8.150 nan 0.000 0.457 342 Q N -1.409 118.352 119.800 -0.065 0.000 2.045 342 Q HA -0.226 4.110 4.340 -0.007 0.000 0.206 342 Q C 1.169 177.010 176.000 -0.264 0.000 0.991 342 Q CA 1.947 57.609 55.803 -0.235 0.000 0.851 342 Q CB -0.468 27.993 28.738 -0.462 0.000 0.911 342 Q HN 0.876 nan 8.270 nan 0.000 0.418 343 Y N 0.368 120.664 120.300 -0.007 0.000 2.506 343 Y HA 0.166 4.711 4.550 -0.007 0.000 0.335 343 Y C 1.347 177.236 175.900 -0.018 0.000 1.218 343 Y CA 0.336 58.426 58.100 -0.016 0.000 1.260 343 Y CB -0.654 37.784 38.460 -0.036 0.000 1.085 343 Y HN 0.234 nan 8.280 nan 0.000 0.495 344 G N 1.218 110.058 108.800 0.067 0.000 2.416 344 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.301 344 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.301 344 G C 0.096 175.022 174.900 0.043 0.000 0.985 344 G CA 0.190 45.317 45.100 0.044 0.000 0.934 344 G HN 0.487 nan 8.290 nan 0.000 0.513 345 I N 0.032 120.626 120.570 0.040 0.000 2.428 345 I HA 0.206 4.372 4.170 -0.007 0.000 0.289 345 I C -1.708 174.365 176.117 -0.072 0.000 1.019 345 I CA -2.327 58.951 61.300 -0.036 0.000 1.351 345 I CB 1.507 39.449 38.000 -0.095 0.000 1.412 345 I HN -0.151 nan 8.210 nan 0.000 0.513 346 P HA 0.045 nan 4.420 nan 0.000 0.241 346 P C -0.801 176.452 177.300 -0.078 0.000 1.760 346 P CA -0.008 63.062 63.100 -0.051 0.000 1.081 346 P CB -0.248 31.445 31.700 -0.011 0.000 1.975 347 C N 2.470 121.733 119.300 -0.062 0.000 2.417 347 C HA 0.877 5.333 4.460 -0.007 0.000 0.324 347 C C 0.365 175.391 174.990 0.060 0.000 1.240 347 C CA -0.178 58.833 59.018 -0.012 0.000 1.632 347 C CB 0.410 28.131 27.740 -0.031 0.000 2.241 347 C HN 0.551 nan 8.230 nan 0.000 0.499 348 G N 5.982 114.850 108.800 0.114 0.000 2.667 348 G HA2 0.737 4.692 3.960 -0.007 0.000 0.298 348 G HA3 0.737 4.692 3.960 -0.007 0.000 0.298 348 G C -3.293 171.667 174.900 0.100 0.000 1.377 348 G CA -0.843 44.316 45.100 0.099 0.000 0.964 348 G HN 0.638 nan 8.290 nan 0.000 0.493 349 P HA 0.316 nan 4.420 nan 0.000 0.281 349 P C -0.187 177.126 177.300 0.021 0.000 1.249 349 P CA -0.403 62.688 63.100 -0.016 0.000 0.810 349 P CB 2.134 33.729 31.700 -0.176 0.000 1.008 350 V N 4.455 124.387 119.914 0.029 0.000 2.387 350 V HA 0.061 4.177 4.120 -0.007 0.000 0.260 350 V C 0.990 177.099 176.094 0.026 0.000 1.054 350 V CA 0.064 62.389 62.300 0.041 0.000 0.967 350 V CB -0.215 31.651 31.823 0.071 0.000 1.036 350 V HN 0.499 nan 8.190 nan 0.000 0.481 351 M N 4.583 124.207 119.600 0.040 0.000 2.200 351 M HA 0.245 4.721 4.480 -0.007 0.000 0.355 351 M C 0.597 176.929 176.300 0.053 0.000 1.283 351 M CA 0.407 55.748 55.300 0.068 0.000 1.124 351 M CB 1.050 33.695 32.600 0.075 0.000 1.625 351 M HN 0.757 nan 8.290 nan 0.000 0.463 352 S N 3.134 118.877 115.700 0.072 0.000 2.652 352 S HA 0.416 4.882 4.470 -0.007 0.000 0.270 352 S C 1.154 175.781 174.600 0.045 0.000 1.243 352 S CA -0.815 57.419 58.200 0.058 0.000 0.999 352 S CB 1.177 64.422 63.200 0.075 0.000 0.973 352 S HN 0.622 nan 8.310 nan 0.000 0.544 353 M N 1.128 120.744 119.600 0.027 0.000 2.213 353 M HA -0.027 4.448 4.480 -0.007 0.000 0.263 353 M C 2.086 178.392 176.300 0.010 0.000 1.062 353 M CA 1.566 56.868 55.300 0.005 0.000 1.105 353 M CB -1.595 31.002 32.600 -0.004 0.000 1.385 353 M HN 0.923 nan 8.290 nan 0.000 0.417 354 K N 0.901 121.335 120.400 0.055 0.000 2.032 354 K HA -0.193 4.123 4.320 -0.007 0.000 0.209 354 K C 1.661 178.347 176.600 0.144 0.000 1.048 354 K CA 1.652 58.008 56.287 0.115 0.000 0.927 354 K CB 0.009 32.581 32.500 0.120 0.000 0.712 354 K HN 0.428 nan 8.250 nan 0.000 0.441 355 E N 0.511 120.781 120.200 0.115 0.000 2.107 355 E HA -0.125 4.221 4.350 -0.007 0.000 0.191 355 E C 2.149 178.790 176.600 0.068 0.000 0.982 355 E CA 0.930 57.404 56.400 0.125 0.000 0.809 355 E CB -0.005 29.796 29.700 0.168 0.000 0.756 355 E HN 0.296 nan 8.360 nan 0.000 0.459 356 L N 0.548 121.785 121.223 0.023 0.000 2.109 356 L HA -0.060 4.276 4.340 -0.007 0.000 0.207 356 L C 2.561 179.369 176.870 -0.103 0.000 1.086 356 L CA 0.750 55.576 54.840 -0.022 0.000 0.760 356 L CB -0.383 41.663 42.059 -0.023 0.000 0.910 356 L HN 0.121 nan 8.230 nan 0.000 0.437 357 A N -0.398 122.302 122.820 -0.199 0.000 2.019 357 A HA -0.200 4.115 4.320 -0.007 0.000 0.219 357 A C 1.389 178.603 177.584 -0.618 0.000 1.164 357 A CA 1.561 53.334 52.037 -0.439 0.000 0.644 357 A CB -0.688 17.950 19.000 -0.604 0.000 0.805 357 A HN 0.592 nan 8.150 nan 0.000 0.449 358 H N -1.734 117.337 119.070 0.002 0.000 2.662 358 H HA 0.239 4.791 4.556 -0.006 0.000 0.268 358 H C -0.630 174.691 175.328 -0.012 0.000 1.152 358 H CA -0.500 55.544 56.048 -0.006 0.000 1.072 358 H CB 0.159 29.921 29.762 -0.001 0.000 1.660 358 H HN 0.415 nan 8.280 nan 0.000 0.584 359 D N 3.046 123.466 120.400 0.033 0.000 2.401 359 D HA -0.012 4.624 4.640 -0.007 0.000 0.254 359 D C -0.999 175.301 176.300 -0.000 0.000 1.192 359 D CA -1.810 52.199 54.000 0.015 0.000 0.885 359 D CB 1.311 42.111 40.800 -0.000 0.000 1.147 359 D HN 0.118 nan 8.370 nan 0.000 0.478 360 P HA -0.169 nan 4.420 nan 0.000 0.216 360 P C 1.093 178.379 177.300 -0.024 0.000 1.150 360 P CA 0.832 63.924 63.100 -0.013 0.000 0.837 360 P CB 0.257 31.946 31.700 -0.018 0.000 0.786 361 S N 0.529 116.212 115.700 -0.027 0.000 2.348 361 S HA -0.094 4.372 4.470 -0.007 0.000 0.221 361 S C 2.096 176.676 174.600 -0.033 0.000 1.033 361 S CA 1.144 59.326 58.200 -0.030 0.000 1.010 361 S CB -1.125 62.058 63.200 -0.028 0.000 0.891 361 S HN 0.151 nan 8.310 nan 0.000 0.442 362 L N 1.096 122.299 121.223 -0.034 0.000 2.191 362 L HA -0.150 4.186 4.340 -0.007 0.000 0.212 362 L C 2.602 179.441 176.870 -0.052 0.000 1.103 362 L CA 1.109 55.923 54.840 -0.043 0.000 0.769 362 L CB -0.469 41.563 42.059 -0.045 0.000 0.908 362 L HN 0.380 nan 8.230 nan 0.000 0.438 363 Q N -0.295 119.477 119.800 -0.047 0.000 2.269 363 Q HA -0.120 4.216 4.340 -0.007 0.000 0.201 363 Q C 2.124 178.091 176.000 -0.055 0.000 0.946 363 Q CA 0.810 56.581 55.803 -0.054 0.000 0.877 363 Q CB 0.197 28.910 28.738 -0.043 0.000 0.963 363 Q HN 0.458 nan 8.270 nan 0.000 0.472 364 K N 0.235 120.608 120.400 -0.046 0.000 2.025 364 K HA -0.105 4.211 4.320 -0.007 0.000 0.207 364 K C 1.947 178.517 176.600 -0.050 0.000 1.049 364 K CA 1.638 57.898 56.287 -0.045 0.000 0.933 364 K CB -0.132 32.346 32.500 -0.036 0.000 0.714 364 K HN 0.150 nan 8.250 nan 0.000 0.438 365 V N -1.814 118.070 119.914 -0.050 0.000 3.510 365 V HA 0.227 4.342 4.120 -0.007 0.000 0.270 365 V C 1.042 177.096 176.094 -0.066 0.000 1.201 365 V CA 0.677 62.946 62.300 -0.052 0.000 1.166 365 V CB -0.875 30.920 31.823 -0.046 0.000 0.825 365 V HN 0.485 nan 8.190 nan 0.000 0.484 366 G N 0.087 108.841 108.800 -0.077 0.000 2.160 366 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.251 366 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.251 366 G C 0.533 175.372 174.900 -0.101 0.000 1.008 366 G CA 0.789 45.830 45.100 -0.098 0.000 0.724 366 G HN 0.535 nan 8.290 nan 0.000 0.514 367 T N -0.944 113.558 114.554 -0.086 0.000 2.937 367 T HA 0.243 4.588 4.350 -0.007 0.000 0.260 367 T C 1.096 175.744 174.700 -0.086 0.000 1.051 367 T CA 1.231 63.279 62.100 -0.088 0.000 1.141 367 T CB 0.423 69.244 68.868 -0.079 0.000 0.879 367 T HN 0.305 nan 8.240 nan 0.000 0.459 368 V N 2.868 122.731 119.914 -0.084 0.000 2.357 368 V HA 0.449 4.565 4.120 -0.007 0.000 0.284 368 V C -0.515 175.523 176.094 -0.094 0.000 1.018 368 V CA -0.693 61.555 62.300 -0.087 0.000 0.841 368 V CB 1.548 33.319 31.823 -0.087 0.000 0.991 368 V HN 0.051 nan 8.190 nan 0.000 0.437 369 V N 3.885 123.734 119.914 -0.108 0.000 2.581 369 V HA 0.461 4.577 4.120 -0.007 0.000 0.303 369 V C 0.115 176.127 176.094 -0.138 0.000 1.041 369 V CA -0.848 61.374 62.300 -0.130 0.000 0.907 369 V CB 2.148 33.866 31.823 -0.176 0.000 0.994 369 V HN 0.720 nan 8.190 nan 0.000 0.442 370 E N 2.750 122.872 120.200 -0.130 0.000 2.052 370 E HA 0.259 4.604 4.350 -0.007 0.000 0.283 370 E C -0.913 175.576 176.600 -0.184 0.000 1.071 370 E CA -0.110 56.209 56.400 -0.136 0.000 0.851 370 E CB 1.520 31.168 29.700 -0.087 0.000 1.066 370 E HN 0.452 nan 8.360 nan 0.000 0.396 371 V N 4.700 124.434 119.914 -0.300 0.000 2.432 371 V HA 0.074 4.190 4.120 -0.007 0.000 0.271 371 V C 0.451 176.413 176.094 -0.219 0.000 1.046 371 V CA -0.590 61.516 62.300 -0.324 0.000 0.945 371 V CB 1.465 32.927 31.823 -0.602 0.000 0.992 371 V HN 0.329 nan 8.190 nan 0.000 0.471 372 V N 4.848 124.691 119.914 -0.118 0.000 2.405 372 V HA 0.206 4.322 4.120 -0.007 0.000 0.264 372 V C 0.198 176.283 176.094 -0.015 0.000 1.048 372 V CA 0.048 62.314 62.300 -0.056 0.000 0.966 372 V CB 0.936 32.736 31.823 -0.038 0.000 1.015 372 V HN 0.897 nan 8.190 nan 0.000 0.477 373 D N 4.702 125.112 120.400 0.016 0.000 2.408 373 D HA 0.142 4.778 4.640 -0.007 0.000 0.261 373 D C 1.161 177.499 176.300 0.064 0.000 1.190 373 D CA -0.417 53.627 54.000 0.073 0.000 0.910 373 D CB 1.451 42.344 40.800 0.155 0.000 1.097 373 D HN 0.660 nan 8.370 nan 0.000 0.522 374 E N 3.769 123.999 120.200 0.050 0.000 2.418 374 E HA -0.130 4.215 4.350 -0.007 0.000 0.197 374 E C 1.196 177.824 176.600 0.046 0.000 1.026 374 E CA 0.370 56.794 56.400 0.041 0.000 0.862 374 E CB 0.252 29.971 29.700 0.031 0.000 0.799 374 E HN 0.443 nan 8.360 nan 0.000 0.518 375 I N 0.866 121.472 120.570 0.060 0.000 2.494 375 I HA 0.001 4.167 4.170 -0.007 0.000 0.250 375 I C 2.240 178.395 176.117 0.063 0.000 1.112 375 I CA 0.696 62.030 61.300 0.057 0.000 1.438 375 I CB -0.446 37.592 38.000 0.063 0.000 1.111 375 I HN 0.113 nan 8.210 nan 0.000 0.431 376 R N 0.412 120.963 120.500 0.085 0.000 2.307 376 R HA 0.386 4.722 4.340 -0.007 0.000 0.200 376 R C 0.522 176.876 176.300 0.090 0.000 0.893 376 R CA 0.560 56.714 56.100 0.090 0.000 1.042 376 R CB 0.656 31.025 30.300 0.116 0.000 1.059 376 R HN 0.350 nan 8.270 nan 0.000 0.530 377 G N 1.464 110.318 108.800 0.090 0.000 2.617 377 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.686 377 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.686 377 G C -1.192 173.770 174.900 0.103 0.000 1.214 377 G CA -0.968 44.179 45.100 0.079 0.000 0.796 377 G HN 0.249 nan 8.290 nan 0.000 0.654 378 N N 0.461 119.200 118.700 0.065 0.000 2.416 378 N HA 0.452 5.188 4.740 -0.007 0.000 0.246 378 N C 0.269 175.837 175.510 0.096 0.000 1.260 378 N CA 0.991 54.061 53.050 0.034 0.000 0.897 378 N CB 0.346 38.827 38.487 -0.009 0.000 1.110 378 N HN 0.914 nan 8.380 nan 0.000 0.439 379 H N -1.211 117.875 119.070 0.027 0.000 3.016 379 H HA 0.481 5.033 4.556 -0.008 0.000 0.362 379 H C -1.440 173.891 175.328 0.005 0.000 1.233 379 H CA -0.913 55.150 56.048 0.026 0.000 1.124 379 H CB 0.590 30.375 29.762 0.037 0.000 1.850 379 H HN 0.225 nan 8.280 nan 0.000 0.549 380 L N 1.043 122.322 121.223 0.093 0.000 2.399 380 L HA 0.656 4.992 4.340 -0.007 0.000 0.265 380 L C 0.321 177.255 176.870 0.106 0.000 1.089 380 L CA -0.480 54.361 54.840 -0.000 0.000 0.802 380 L CB 1.834 43.880 42.059 -0.022 0.000 1.180 380 L HN 0.905 nan 8.230 nan 0.000 0.454 381 T N 0.199 114.752 114.554 -0.001 0.000 2.762 381 T HA 0.507 4.853 4.350 -0.007 0.000 0.301 381 T C -1.397 173.279 174.700 -0.041 0.000 1.299 381 T CA -0.394 61.717 62.100 0.018 0.000 1.005 381 T CB 1.727 70.651 68.868 0.093 0.000 1.377 381 T HN 0.167 nan 8.240 nan 0.000 0.504 382 V N 2.523 122.409 119.914 -0.046 0.000 2.439 382 V HA 0.668 4.784 4.120 -0.007 0.000 0.282 382 V C 1.298 177.407 176.094 0.025 0.000 1.039 382 V CA 0.092 62.363 62.300 -0.049 0.000 0.913 382 V CB 1.095 32.870 31.823 -0.081 0.000 0.983 382 V HN 1.051 nan 8.190 nan 0.000 0.460 383 G N 2.674 111.458 108.800 -0.028 0.000 2.582 383 G HA2 0.563 4.519 3.960 -0.007 0.000 0.232 383 G HA3 0.563 4.519 3.960 -0.007 0.000 0.232 383 G C 0.021 174.954 174.900 0.054 0.000 1.458 383 G CA -0.093 44.986 45.100 -0.035 0.000 1.062 383 G HN 1.051 nan 8.290 nan 0.000 0.566 384 A N 0.699 123.534 122.820 0.024 0.000 2.354 384 A HA 0.547 4.863 4.320 -0.007 0.000 0.281 384 A C -0.864 176.552 177.584 -0.280 0.000 1.174 384 A CA -1.067 50.961 52.037 -0.015 0.000 0.828 384 A CB 0.785 19.934 19.000 0.247 0.000 1.099 384 A HN 0.400 nan 8.150 nan 0.000 0.516 385 P HA -0.028 nan 4.420 nan 0.000 0.226 385 P C -0.249 176.753 177.300 -0.496 0.000 1.153 385 P CA 0.787 63.555 63.100 -0.553 0.000 0.777 385 P CB -0.128 31.232 31.700 -0.566 0.000 0.794 386 F N 0.457 120.437 119.950 0.049 0.000 2.415 386 F HA 0.538 5.061 4.527 -0.006 0.000 0.348 386 F C 0.577 176.328 175.800 -0.081 0.000 1.119 386 F CA -1.633 56.320 58.000 -0.078 0.000 1.069 386 F CB 0.662 39.585 39.000 -0.128 0.000 1.124 386 F HN -0.430 nan 8.300 nan 0.000 0.472 387 K N 3.699 124.066 120.400 -0.054 0.000 2.185 387 K HA 0.502 4.818 4.320 -0.007 0.000 0.269 387 K C -1.316 175.199 176.600 -0.143 0.000 0.987 387 K CA -0.540 55.750 56.287 0.005 0.000 0.865 387 K CB 1.551 34.044 32.500 -0.013 0.000 1.090 387 K HN 0.489 nan 8.250 nan 0.000 0.450 388 F N 0.244 120.268 119.950 0.123 0.000 2.469 388 F HA 0.135 4.658 4.527 -0.007 0.000 0.332 388 F C 1.812 177.667 175.800 0.091 0.000 1.103 388 F CA -0.747 57.342 58.000 0.149 0.000 0.979 388 F CB 1.620 40.801 39.000 0.301 0.000 1.137 388 F HN 0.559 nan 8.300 nan 0.000 0.463 389 S N 0.945 116.784 115.700 0.231 0.000 2.382 389 S HA -0.044 4.422 4.470 -0.007 0.000 0.228 389 S C 1.453 176.143 174.600 0.150 0.000 1.027 389 S CA 0.969 59.254 58.200 0.141 0.000 0.991 389 S CB -0.528 62.729 63.200 0.096 0.000 0.823 389 S HN 0.848 nan 8.310 nan 0.000 0.469 390 G N 0.256 109.181 108.800 0.209 0.000 4.222 390 G HA2 0.522 4.478 3.960 -0.007 0.000 0.301 390 G HA3 0.522 4.478 3.960 -0.007 0.000 0.301 390 G C -0.718 174.331 174.900 0.249 0.000 1.171 390 G CA -0.487 44.716 45.100 0.172 0.000 0.937 390 G HN 0.434 nan 8.290 nan 0.000 0.557 391 F N 0.188 120.181 119.950 0.072 0.000 2.639 391 F HA 0.530 5.053 4.527 -0.007 0.000 0.320 391 F C -1.963 173.862 175.800 0.041 0.000 1.128 391 F CA -0.994 57.005 58.000 -0.001 0.000 1.037 391 F CB 1.793 40.703 39.000 -0.150 0.000 1.288 391 F HN -0.060 nan 8.300 nan 0.000 0.463 392 Q N 7.244 126.573 119.800 -0.785 0.000 2.310 392 Q HA 0.440 4.775 4.340 -0.007 0.000 0.270 392 Q C -2.698 172.763 176.000 -0.899 0.000 1.025 392 Q CA -1.937 53.434 55.803 -0.719 0.000 0.772 392 Q CB 2.974 31.535 28.738 -0.296 0.000 1.253 392 Q HN 0.450 nan 8.270 nan 0.000 0.450 393 P HA 0.145 nan 4.420 nan 0.000 0.274 393 P C -0.981 176.153 177.300 -0.277 0.000 1.231 393 P CA -0.144 62.694 63.100 -0.436 0.000 0.790 393 P CB 1.010 32.557 31.700 -0.255 0.000 0.951 394 E N 1.820 121.920 120.200 -0.167 0.000 2.207 394 E HA 0.362 4.708 4.350 -0.007 0.000 0.250 394 E C -0.331 176.165 176.600 -0.174 0.000 0.890 394 E CA -0.474 55.836 56.400 -0.149 0.000 0.749 394 E CB 0.800 30.459 29.700 -0.069 0.000 1.193 394 E HN 0.398 nan 8.360 nan 0.000 0.423 395 I N 2.477 122.874 120.570 -0.289 0.000 2.471 395 I HA 0.105 4.271 4.170 -0.007 0.000 0.286 395 I C 0.355 176.396 176.117 -0.128 0.000 1.079 395 I CA 0.259 61.362 61.300 -0.328 0.000 1.398 395 I CB 0.883 38.557 38.000 -0.543 0.000 1.403 395 I HN 0.334 nan 8.210 nan 0.000 0.530 396 T N 5.959 120.502 114.554 -0.019 0.000 2.888 396 T HA 0.364 4.710 4.350 -0.007 0.000 0.284 396 T C 0.026 174.776 174.700 0.083 0.000 1.017 396 T CA -0.773 61.346 62.100 0.031 0.000 1.022 396 T CB 1.280 70.178 68.868 0.051 0.000 1.013 396 T HN 0.629 nan 8.240 nan 0.000 0.465 397 R N 1.446 121.999 120.500 0.089 0.000 2.811 397 R HA 0.520 4.856 4.340 -0.007 0.000 0.265 397 R C 0.123 176.527 176.300 0.173 0.000 1.026 397 R CA -0.464 55.724 56.100 0.147 0.000 1.142 397 R CB 0.149 30.534 30.300 0.141 0.000 1.027 397 R HN 0.575 nan 8.270 nan 0.000 0.465 398 A N 3.357 126.302 122.820 0.208 0.000 2.407 398 A HA 0.330 4.646 4.320 -0.007 0.000 0.248 398 A C -1.928 175.835 177.584 0.299 0.000 1.082 398 A CA -1.444 50.720 52.037 0.211 0.000 0.785 398 A CB -0.160 18.954 19.000 0.190 0.000 1.020 398 A HN 0.782 nan 8.150 nan 0.000 0.489 399 P HA 0.337 nan 4.420 nan 0.000 0.277 399 P C -0.632 176.844 177.300 0.294 0.000 1.240 399 P CA -0.236 63.077 63.100 0.354 0.000 0.798 399 P CB 0.730 32.669 31.700 0.399 0.000 0.979 400 L N 1.574 122.895 121.223 0.164 0.000 2.439 400 L HA 0.202 4.538 4.340 -0.007 0.000 0.261 400 L C 1.076 177.970 176.870 0.039 0.000 1.153 400 L CA -1.150 53.725 54.840 0.059 0.000 0.808 400 L CB 0.036 42.107 42.059 0.019 0.000 1.126 400 L HN 0.281 nan 8.230 nan 0.000 0.460 401 L N 2.608 123.811 121.223 -0.033 0.000 2.584 401 L HA 0.150 4.486 4.340 -0.007 0.000 0.272 401 L C 1.092 177.973 176.870 0.018 0.000 1.195 401 L CA 1.347 56.174 54.840 -0.023 0.000 0.920 401 L CB -0.089 41.935 42.059 -0.058 0.000 1.173 401 L HN 0.802 nan 8.230 nan 0.000 0.489 402 G N 2.834 111.664 108.800 0.049 0.000 2.166 402 G HA2 -0.404 3.552 3.960 -0.007 0.000 0.260 402 G HA3 -0.404 3.552 3.960 -0.007 0.000 0.260 402 G C 0.980 175.903 174.900 0.038 0.000 0.986 402 G CA 0.825 45.958 45.100 0.055 0.000 0.683 402 G HN 0.844 nan 8.290 nan 0.000 0.527 403 E N -0.352 119.851 120.200 0.006 0.000 2.171 403 E HA -0.215 4.131 4.350 -0.007 0.000 0.197 403 E C 1.554 177.959 176.600 -0.324 0.000 0.997 403 E CA 1.701 57.998 56.400 -0.170 0.000 0.810 403 E CB -0.118 29.425 29.700 -0.261 0.000 0.738 403 E HN 0.812 nan 8.360 nan 0.000 0.467 404 H N -1.226 117.869 119.070 0.042 0.000 2.528 404 H HA 0.228 4.780 4.556 -0.007 0.000 0.282 404 H C 1.217 176.562 175.328 0.028 0.000 1.097 404 H CA 0.320 56.389 56.048 0.035 0.000 1.121 404 H CB 0.686 30.466 29.762 0.031 0.000 1.590 404 H HN 0.012 nan 8.280 nan 0.000 0.553 405 T N 0.609 115.225 114.554 0.105 0.000 2.555 405 T HA -0.198 4.148 4.350 -0.007 0.000 0.264 405 T C 1.475 176.215 174.700 0.067 0.000 1.083 405 T CA 1.949 64.090 62.100 0.068 0.000 1.179 405 T CB -0.145 68.754 68.868 0.051 0.000 0.863 405 T HN 0.438 nan 8.240 nan 0.000 0.412 406 D N 0.728 121.182 120.400 0.091 0.000 2.106 406 D HA -0.142 4.494 4.640 -0.007 0.000 0.191 406 D C 2.107 178.447 176.300 0.066 0.000 0.997 406 D CA 1.355 55.407 54.000 0.087 0.000 0.834 406 D CB -0.617 40.241 40.800 0.098 0.000 0.956 406 D HN 0.610 nan 8.370 nan 0.000 0.448 407 E N 0.525 120.768 120.200 0.073 0.000 2.187 407 E HA -0.194 4.152 4.350 -0.007 0.000 0.199 407 E C 1.856 178.497 176.600 0.069 0.000 1.004 407 E CA 1.186 57.633 56.400 0.078 0.000 0.813 407 E CB 0.148 29.920 29.700 0.119 0.000 0.736 407 E HN 0.107 nan 8.360 nan 0.000 0.468 408 V N 0.749 120.704 119.914 0.068 0.000 2.599 408 V HA -0.119 3.997 4.120 -0.007 0.000 0.245 408 V C 2.338 178.447 176.094 0.025 0.000 1.046 408 V CA 0.854 63.178 62.300 0.040 0.000 1.065 408 V CB -0.240 31.601 31.823 0.030 0.000 0.703 408 V HN 0.313 nan 8.190 nan 0.000 0.464 409 L N -0.178 121.059 121.223 0.024 0.000 2.265 409 L HA -0.168 4.167 4.340 -0.007 0.000 0.215 409 L C 2.411 179.294 176.870 0.022 0.000 1.117 409 L CA 1.511 56.360 54.840 0.015 0.000 0.782 409 L CB -0.421 41.643 42.059 0.008 0.000 0.914 409 L HN 0.351 nan 8.230 nan 0.000 0.441 410 K N -0.440 119.977 120.400 0.029 0.000 2.211 410 K HA -0.047 4.269 4.320 -0.007 0.000 0.201 410 K C 1.805 178.419 176.600 0.023 0.000 1.052 410 K CA 0.504 56.807 56.287 0.028 0.000 0.973 410 K CB 0.112 32.631 32.500 0.032 0.000 0.766 410 K HN 0.308 nan 8.250 nan 0.000 0.466 411 E N 1.138 121.352 120.200 0.024 0.000 2.204 411 E HA -0.153 4.192 4.350 -0.007 0.000 0.195 411 E C 1.934 178.544 176.600 0.015 0.000 0.990 411 E CA 0.766 57.177 56.400 0.019 0.000 0.821 411 E CB -0.046 29.665 29.700 0.018 0.000 0.750 411 E HN 0.265 nan 8.360 nan 0.000 0.477 412 L N -0.866 120.366 121.223 0.015 0.000 2.044 412 L HA -0.056 4.280 4.340 -0.007 0.000 0.205 412 L C 1.917 178.796 176.870 0.016 0.000 1.075 412 L CA 1.359 56.208 54.840 0.014 0.000 0.747 412 L CB -0.053 42.014 42.059 0.014 0.000 0.903 412 L HN 0.377 nan 8.230 nan 0.000 0.435 413 G N -1.751 107.059 108.800 0.017 0.000 2.935 413 G HA2 -0.088 3.868 3.960 -0.007 0.000 0.213 413 G HA3 -0.088 3.868 3.960 -0.007 0.000 0.213 413 G C 0.212 175.122 174.900 0.018 0.000 0.984 413 G CA -0.625 44.485 45.100 0.017 0.000 0.790 413 G HN 0.031 nan 8.290 nan 0.000 0.538 414 L N 2.587 123.821 121.223 0.019 0.000 2.499 414 L HA 0.298 4.634 4.340 -0.007 0.000 0.281 414 L C 0.505 177.389 176.870 0.022 0.000 1.234 414 L CA 0.095 54.947 54.840 0.020 0.000 0.839 414 L CB 0.224 42.295 42.059 0.020 0.000 1.104 414 L HN 0.423 nan 8.230 nan 0.000 0.500 415 D N 0.140 120.554 120.400 0.023 0.000 2.340 415 D HA 0.087 4.723 4.640 -0.007 0.000 0.251 415 D C 0.115 176.431 176.300 0.028 0.000 1.080 415 D CA -0.597 53.417 54.000 0.023 0.000 0.971 415 D CB 1.133 41.945 40.800 0.020 0.000 1.137 415 D HN 0.436 nan 8.370 nan 0.000 0.475 416 D N 0.483 120.898 120.400 0.026 0.000 2.172 416 D HA -0.192 4.444 4.640 -0.007 0.000 0.196 416 D C 1.837 178.157 176.300 0.033 0.000 0.999 416 D CA 2.572 56.590 54.000 0.029 0.000 0.856 416 D CB -0.153 40.660 40.800 0.022 0.000 0.934 416 D HN 0.563 nan 8.370 nan 0.000 0.453 417 A N 0.473 123.310 122.820 0.029 0.000 1.855 417 A HA -0.133 4.183 4.320 -0.007 0.000 0.213 417 A C 1.989 179.595 177.584 0.036 0.000 1.195 417 A CA 1.475 53.530 52.037 0.029 0.000 0.610 417 A CB -0.565 18.449 19.000 0.022 0.000 0.837 417 A HN 0.120 nan 8.150 nan 0.000 0.444 418 K N -0.088 120.332 120.400 0.032 0.000 2.089 418 K HA -0.195 4.120 4.320 -0.007 0.000 0.210 418 K C 1.796 178.420 176.600 0.040 0.000 1.048 418 K CA 1.975 58.281 56.287 0.031 0.000 0.926 418 K CB -0.418 32.097 32.500 0.025 0.000 0.714 418 K HN 0.520 nan 8.250 nan 0.000 0.448 419 I N 1.097 121.697 120.570 0.050 0.000 2.208 419 I HA -0.311 3.855 4.170 -0.007 0.000 0.245 419 I C 2.055 178.255 176.117 0.138 0.000 1.097 419 I CA 1.501 62.844 61.300 0.072 0.000 1.363 419 I CB -0.236 37.818 38.000 0.089 0.000 1.051 419 I HN 0.196 nan 8.210 nan 0.000 0.413 420 K N 0.415 120.889 120.400 0.123 0.000 2.360 420 K HA -0.149 4.167 4.320 -0.007 0.000 0.201 420 K C 1.819 178.488 176.600 0.115 0.000 1.046 420 K CA 0.868 57.233 56.287 0.130 0.000 0.945 420 K CB -0.029 32.508 32.500 0.062 0.000 0.750 420 K HN 0.351 nan 8.250 nan 0.000 0.464 421 E N 0.938 121.184 120.200 0.078 0.000 2.086 421 E HA -0.059 4.287 4.350 -0.007 0.000 0.190 421 E C 2.112 178.740 176.600 0.047 0.000 0.975 421 E CA 0.660 57.093 56.400 0.055 0.000 0.813 421 E CB -0.237 29.485 29.700 0.036 0.000 0.768 421 E HN 0.272 nan 8.360 nan 0.000 0.457 422 L N 0.875 122.112 121.223 0.024 0.000 2.083 422 L HA -0.181 4.155 4.340 -0.007 0.000 0.209 422 L C 2.646 179.488 176.870 -0.045 0.000 1.083 422 L CA 1.096 55.918 54.840 -0.030 0.000 0.752 422 L CB -0.555 41.454 42.059 -0.083 0.000 0.899 422 L HN 0.193 nan 8.230 nan 0.000 0.433 423 H N -0.277 118.799 119.070 0.010 0.000 2.326 423 H HA -0.071 4.481 4.556 -0.007 0.000 0.301 423 H C 2.281 177.613 175.328 0.007 0.000 1.081 423 H CA 1.559 57.611 56.048 0.007 0.000 1.334 423 H CB 0.039 29.805 29.762 0.005 0.000 1.385 423 H HN 0.354 nan 8.280 nan 0.000 0.504 424 A N 1.419 124.322 122.820 0.138 0.000 1.877 424 A HA -0.175 4.141 4.320 -0.007 0.000 0.216 424 A C 2.270 179.884 177.584 0.050 0.000 1.186 424 A CA 1.680 53.763 52.037 0.076 0.000 0.620 424 A CB -0.316 18.718 19.000 0.056 0.000 0.822 424 A HN 0.335 nan 8.150 nan 0.000 0.443 425 K N -1.597 118.826 120.400 0.038 0.000 2.442 425 K HA -0.039 4.277 4.320 -0.007 0.000 0.198 425 K C 0.362 176.973 176.600 0.019 0.000 1.042 425 K CA 0.806 57.106 56.287 0.023 0.000 0.958 425 K CB 0.040 32.550 32.500 0.017 0.000 0.766 425 K HN 0.387 nan 8.250 nan 0.000 0.474 426 Q N -1.353 118.460 119.800 0.023 0.000 2.504 426 Q HA -0.128 4.207 4.340 -0.007 0.000 0.274 426 Q C 0.701 176.699 176.000 -0.004 0.000 1.103 426 Q CA 0.782 56.595 55.803 0.017 0.000 0.962 426 Q CB -2.048 26.701 28.738 0.019 0.000 1.322 426 Q HN 0.376 nan 8.270 nan 0.000 0.500 427 V N -5.260 114.640 119.914 -0.024 0.000 3.174 427 V HA 0.331 4.447 4.120 -0.007 0.000 0.254 427 V C 0.998 177.056 176.094 -0.061 0.000 1.120 427 V CA 0.939 63.221 62.300 -0.029 0.000 1.114 427 V CB 0.468 32.277 31.823 -0.024 0.000 0.756 427 V HN 0.101 nan 8.190 nan 0.000 0.467 428 V N 0.000 119.843 119.914 -0.118 0.000 2.409 428 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 428 V CA 0.000 62.186 62.300 -0.191 0.000 1.235 428 V CB 0.000 31.570 31.823 -0.422 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556