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 1m1m_1_A DATA FIRST_RESID 2 DATA SEQUENCE MTEIATTSGA RSVGLLSVGA YRPERVVTND EICQHIDSSD EWIYTRTGIK DATA SEQUENCE TRRFAADDES AASMATEACR RALSNAGLSA ADIDGVIVTT NTHFLQTPPA DATA SEQUENCE APMVAASLGA KGILGFDLSA GCAGFGYALG AAADMIRGGG AATMLVVGTE DATA SEQUENCE KLSPTIDMYD RGNCFIFADG AAAVVVGETP FQGIGPTVAG SDGEQADAIR DATA SEQUENCE QDIDWITFAQ NPSGPRPFVR LEGPAVFRWA AFKMGDVGRR AMDAAGVRPD DATA SEQUENCE QIDVFVPHQA NSRINELLVK NLQLRPDAVV ANDIEHTGNT SAASIPLAMA DATA SEQUENCE ELLTTGAAKP GDLALLIGYG AGLSYAAQVV RM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.300 176.300 0.000 0.000 1.140 2 M CA 0.000 55.300 55.300 0.000 0.000 0.988 2 M CB 0.000 32.600 32.600 0.000 0.000 1.302 3 T N 2.291 116.845 114.554 0.000 0.000 2.832 3 T HA 0.272 4.622 4.350 -0.000 0.000 0.296 3 T C -0.177 174.523 174.700 0.000 0.000 0.968 3 T CA 0.452 62.552 62.100 0.000 0.000 1.107 3 T CB 0.756 69.624 68.868 -0.000 0.000 0.916 3 T HN 0.153 nan 8.240 nan 0.000 0.517 4 E N 2.990 123.190 120.200 0.001 0.000 2.141 4 E HA 0.317 4.667 4.350 -0.000 0.000 0.259 4 E C -0.528 176.073 176.600 0.001 0.000 0.883 4 E CA -0.374 56.027 56.400 0.001 0.000 0.744 4 E CB 1.514 31.214 29.700 0.001 0.000 1.150 4 E HN 0.542 nan 8.360 nan 0.000 0.420 5 I N 2.716 123.286 120.570 0.001 0.000 2.291 5 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 5 I C 0.142 176.260 176.117 0.002 0.000 1.064 5 I CA -0.416 60.885 61.300 0.001 0.000 1.269 5 I CB 0.244 38.244 38.000 0.000 0.000 1.418 5 I HN 0.520 nan 8.210 nan 0.000 0.485 6 A N 5.483 128.305 122.820 0.002 0.000 2.587 6 A HA 0.095 4.415 4.320 -0.000 0.000 0.235 6 A C 0.405 177.991 177.584 0.003 0.000 1.044 6 A CA 0.530 52.569 52.037 0.003 0.000 0.754 6 A CB -0.193 18.808 19.000 0.003 0.000 0.968 6 A HN 0.774 nan 8.150 nan 0.000 0.509 7 T N 1.933 116.489 114.554 0.004 0.000 2.875 7 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 7 T C 0.356 175.059 174.700 0.005 0.000 0.995 7 T CA 0.206 62.309 62.100 0.005 0.000 1.060 7 T CB 1.113 69.984 68.868 0.005 0.000 0.967 7 T HN 0.864 nan 8.240 nan 0.000 0.476 8 T N 1.360 115.918 114.554 0.006 0.000 2.932 8 T HA 0.774 5.124 4.350 -0.000 0.000 0.289 8 T C -0.962 173.743 174.700 0.008 0.000 1.039 8 T CA -0.427 61.677 62.100 0.007 0.000 1.024 8 T CB 0.906 69.779 68.868 0.007 0.000 1.090 8 T HN 0.831 nan 8.240 nan 0.000 0.496 9 S N 0.916 116.620 115.700 0.008 0.000 2.627 9 S HA 0.803 5.273 4.470 -0.000 0.000 0.268 9 S C -0.531 174.074 174.600 0.008 0.000 1.130 9 S CA -0.323 57.882 58.200 0.009 0.000 0.819 9 S CB 1.054 64.260 63.200 0.009 0.000 1.100 9 S HN 1.700 nan 8.310 nan 0.000 0.465 10 G N -0.487 108.318 108.800 0.008 0.000 2.169 10 G HA2 0.670 4.630 3.960 -0.000 0.000 0.286 10 G HA3 0.670 4.630 3.960 -0.000 0.000 0.286 10 G C -0.155 174.749 174.900 0.007 0.000 1.742 10 G CA 0.353 45.457 45.100 0.006 0.000 0.904 10 G HN 2.459 nan 8.290 nan 0.000 0.735 11 A N 1.004 123.828 122.820 0.006 0.000 1.677 11 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 11 A C 1.432 179.024 177.584 0.014 0.000 1.295 11 A CA 1.510 53.550 52.037 0.006 0.000 0.647 11 A CB -1.039 17.962 19.000 0.001 0.000 1.201 11 A HN 2.455 nan 8.150 nan 0.000 0.214 12 R N 1.722 122.235 120.500 0.022 0.000 2.100 12 R HA 0.153 4.493 4.340 -0.000 0.000 0.220 12 R C 1.043 177.367 176.300 0.040 0.000 1.091 12 R CA 1.262 57.381 56.100 0.032 0.000 0.986 12 R CB 0.012 30.337 30.300 0.041 0.000 0.888 12 R HN 1.171 nan 8.270 nan 0.000 0.444 13 S N 1.536 117.262 115.700 0.043 0.000 2.439 13 S HA 0.411 4.881 4.470 -0.000 0.000 0.282 13 S C -0.334 174.284 174.600 0.029 0.000 1.170 13 S CA -0.505 57.728 58.200 0.054 0.000 1.054 13 S CB 0.940 64.180 63.200 0.067 0.000 0.956 13 S HN 0.282 nan 8.310 nan 0.000 0.490 14 V N 2.246 122.180 119.914 0.034 0.000 3.078 14 V HA 1.093 5.213 4.120 -0.000 0.000 0.311 14 V C 0.051 176.163 176.094 0.029 0.000 1.138 14 V CA -0.146 62.167 62.300 0.022 0.000 1.007 14 V CB 1.441 33.273 31.823 0.015 0.000 1.045 14 V HN 1.028 nan 8.190 nan 0.000 0.432 15 G N 1.133 109.947 108.800 0.024 0.000 2.550 15 G HA2 0.548 4.508 3.960 -0.000 0.000 0.293 15 G HA3 0.548 4.508 3.960 -0.000 0.000 0.293 15 G C -2.046 172.873 174.900 0.032 0.000 1.402 15 G CA -1.051 44.069 45.100 0.032 0.000 0.784 15 G HN 0.813 nan 8.290 nan 0.000 0.482 16 L N 1.380 122.629 121.223 0.043 0.000 2.407 16 L HA 0.321 4.661 4.340 -0.000 0.000 0.282 16 L C 1.607 178.502 176.870 0.041 0.000 1.110 16 L CA 0.043 54.914 54.840 0.051 0.000 0.863 16 L CB 0.361 42.463 42.059 0.071 0.000 1.207 16 L HN 0.533 nan 8.230 nan 0.000 0.454 17 L N 1.946 123.189 121.223 0.032 0.000 2.179 17 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 17 L C 0.850 177.736 176.870 0.028 0.000 1.096 17 L CA 0.650 55.505 54.840 0.024 0.000 0.779 17 L CB -0.131 41.938 42.059 0.016 0.000 0.922 17 L HN 0.856 nan 8.230 nan 0.000 0.443 18 S N -2.685 113.036 115.700 0.036 0.000 2.627 18 S HA 0.591 5.061 4.470 -0.000 0.000 0.268 18 S C -1.041 173.587 174.600 0.046 0.000 1.130 18 S CA -1.090 57.131 58.200 0.036 0.000 0.819 18 S CB 1.458 64.674 63.200 0.027 0.000 1.100 18 S HN -0.235 nan 8.310 nan 0.000 0.465 19 V N 0.004 119.942 119.914 0.039 0.000 2.914 19 V HA 0.953 5.073 4.120 -0.000 0.000 0.314 19 V C 0.425 176.539 176.094 0.032 0.000 1.084 19 V CA -0.057 62.267 62.300 0.040 0.000 0.963 19 V CB 1.814 33.654 31.823 0.027 0.000 1.025 19 V HN 1.530 nan 8.190 nan 0.000 0.432 20 G N 1.143 109.963 108.800 0.034 0.000 2.733 20 G HA2 0.758 4.718 3.960 -0.000 0.000 0.289 20 G HA3 0.758 4.718 3.960 -0.000 0.000 0.289 20 G C -0.908 174.020 174.900 0.046 0.000 1.473 20 G CA 0.058 45.182 45.100 0.039 0.000 1.123 20 G HN 1.122 nan 8.290 nan 0.000 0.544 21 A N 1.603 124.454 122.820 0.051 0.000 2.354 21 A HA 0.907 5.227 4.320 -0.000 0.000 0.321 21 A C -1.682 175.981 177.584 0.131 0.000 1.125 21 A CA -0.915 51.158 52.037 0.060 0.000 0.799 21 A CB 1.900 20.906 19.000 0.010 0.000 1.293 21 A HN 1.557 nan 8.150 nan 0.000 0.452 22 Y N 1.911 122.210 120.300 -0.001 0.000 2.298 22 Y HA 0.494 5.044 4.550 0.000 0.000 0.322 22 Y C -0.657 175.252 175.900 0.015 0.000 1.138 22 Y CA -0.748 57.357 58.100 0.008 0.000 1.127 22 Y CB 1.163 39.630 38.460 0.011 0.000 1.178 22 Y HN 0.720 nan 8.280 nan 0.000 0.428 23 R N 5.708 125.829 120.500 -0.632 0.000 2.387 23 R HA 0.566 4.906 4.340 -0.000 0.000 0.314 23 R C -3.063 172.842 176.300 -0.659 0.000 0.958 23 R CA -1.960 53.849 56.100 -0.485 0.000 0.846 23 R CB 1.209 31.386 30.300 -0.206 0.000 1.147 23 R HN 0.450 nan 8.270 nan 0.000 0.447 24 P HA -0.136 nan 4.420 nan 0.000 0.269 24 P C 0.580 177.810 177.300 -0.118 0.000 1.200 24 P CA 0.179 63.159 63.100 -0.200 0.000 0.779 24 P CB 0.664 32.377 31.700 0.021 0.000 0.841 25 E N 1.850 122.033 120.200 -0.029 0.000 2.072 25 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 25 E C 0.678 177.281 176.600 0.004 0.000 0.982 25 E CA 0.379 56.773 56.400 -0.011 0.000 0.803 25 E CB 0.104 29.819 29.700 0.026 0.000 0.755 25 E HN 0.209 nan 8.360 nan 0.000 0.453 26 R N 1.485 122.009 120.500 0.040 0.000 2.404 26 R HA 0.077 4.417 4.340 -0.000 0.000 0.315 26 R C -1.148 175.159 176.300 0.012 0.000 1.032 26 R CA -0.025 56.097 56.100 0.037 0.000 0.992 26 R CB 0.732 31.080 30.300 0.080 0.000 0.959 26 R HN -0.002 nan 8.270 nan 0.000 0.428 27 V N 6.197 126.092 119.914 -0.031 0.000 2.368 27 V HA 0.148 4.268 4.120 -0.000 0.000 0.266 27 V C 0.154 176.182 176.094 -0.111 0.000 1.045 27 V CA -0.503 61.762 62.300 -0.058 0.000 0.899 27 V CB 1.460 33.246 31.823 -0.062 0.000 1.006 27 V HN 0.399 nan 8.190 nan 0.000 0.470 28 V N 4.689 124.486 119.914 -0.195 0.000 2.370 28 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 28 V C 0.556 176.544 176.094 -0.176 0.000 1.029 28 V CA -0.113 62.007 62.300 -0.300 0.000 0.870 28 V CB 1.756 33.120 31.823 -0.764 0.000 0.984 28 V HN 0.914 nan 8.190 nan 0.000 0.451 29 T N 3.176 117.663 114.554 -0.112 0.000 2.881 29 T HA 0.195 4.545 4.350 -0.000 0.000 0.278 29 T C 1.329 176.013 174.700 -0.028 0.000 0.982 29 T CA -0.525 61.545 62.100 -0.050 0.000 0.989 29 T CB 0.801 69.648 68.868 -0.035 0.000 1.058 29 T HN 0.689 nan 8.240 nan 0.000 0.529 30 N N 1.679 120.381 118.700 0.005 0.000 2.120 30 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 30 N C 1.326 176.851 175.510 0.025 0.000 1.024 30 N CA 1.193 54.259 53.050 0.028 0.000 0.852 30 N CB -0.255 38.242 38.487 0.018 0.000 1.003 30 N HN 0.638 nan 8.380 nan 0.000 0.424 31 D N 1.237 121.641 120.400 0.008 0.000 2.218 31 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 31 D C 1.617 177.923 176.300 0.010 0.000 0.976 31 D CA 0.677 54.681 54.000 0.007 0.000 0.853 31 D CB 0.151 40.949 40.800 -0.004 0.000 0.939 31 D HN 0.449 nan 8.370 nan 0.000 0.481 32 E N 0.566 120.765 120.200 -0.001 0.000 2.007 32 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 32 E C 2.307 178.935 176.600 0.048 0.000 0.999 32 E CA 0.898 57.300 56.400 0.004 0.000 0.811 32 E CB -0.239 29.432 29.700 -0.048 0.000 0.762 32 E HN 0.368 nan 8.360 nan 0.000 0.450 33 I N -0.881 119.710 120.570 0.036 0.000 2.850 33 I HA -0.125 4.045 4.170 -0.000 0.000 0.266 33 I C 1.689 177.865 176.117 0.099 0.000 1.257 33 I CA 0.737 62.078 61.300 0.068 0.000 1.465 33 I CB -0.504 37.545 38.000 0.082 0.000 1.091 33 I HN -0.060 nan 8.210 nan 0.000 0.467 34 C N 0.856 120.202 119.300 0.077 0.000 2.454 34 C HA 0.159 4.619 4.460 -0.000 0.000 0.321 34 C C 2.180 177.183 174.990 0.022 0.000 1.299 34 C CA 0.158 59.209 59.018 0.055 0.000 1.683 34 C CB -2.112 25.653 27.740 0.041 0.000 1.772 34 C HN 0.658 nan 8.230 nan 0.000 0.596 35 Q N -0.594 119.235 119.800 0.049 0.000 2.396 35 Q HA 0.033 4.373 4.340 -0.000 0.000 0.209 35 Q C 0.751 176.567 176.000 -0.307 0.000 0.906 35 Q CA 1.028 56.786 55.803 -0.074 0.000 0.927 35 Q CB 0.190 28.922 28.738 -0.011 0.000 1.069 35 Q HN 0.779 nan 8.270 nan 0.000 0.523 36 H N -1.242 117.713 119.070 -0.192 0.000 3.233 36 H HA 0.339 4.895 4.556 -0.000 0.000 0.263 36 H C -0.698 174.459 175.328 -0.285 0.000 1.168 36 H CA -0.239 55.575 56.048 -0.389 0.000 1.159 36 H CB 1.227 30.469 29.762 -0.866 0.000 1.593 36 H HN 0.016 nan 8.280 nan 0.000 0.580 37 I N 0.990 121.548 120.570 -0.020 0.000 2.533 37 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 37 I C -0.111 176.021 176.117 0.025 0.000 1.056 37 I CA -0.558 60.756 61.300 0.025 0.000 1.057 37 I CB 2.368 40.422 38.000 0.090 0.000 1.240 37 I HN 0.107 nan 8.210 nan 0.000 0.423 38 D N 2.744 123.154 120.400 0.017 0.000 2.325 38 D HA 0.008 4.648 4.640 -0.000 0.000 0.234 38 D C 0.868 177.153 176.300 -0.025 0.000 1.122 38 D CA 0.338 54.333 54.000 -0.007 0.000 0.850 38 D CB 0.618 41.407 40.800 -0.018 0.000 0.921 38 D HN 0.361 nan 8.370 nan 0.000 0.513 39 S N -0.122 115.584 115.700 0.010 0.000 2.585 39 S HA 0.142 4.612 4.470 -0.000 0.000 0.273 39 S C 0.359 174.968 174.600 0.015 0.000 1.339 39 S CA -0.425 57.765 58.200 -0.016 0.000 1.028 39 S CB 0.818 64.110 63.200 0.153 0.000 0.906 39 S HN -0.040 nan 8.310 nan 0.000 0.528 40 S N 3.333 119.026 115.700 -0.011 0.000 2.488 40 S HA 0.033 4.503 4.470 -0.000 0.000 0.278 40 S C 1.018 175.710 174.600 0.153 0.000 1.259 40 S CA -0.500 57.740 58.200 0.065 0.000 1.061 40 S CB 0.955 64.183 63.200 0.046 0.000 0.910 40 S HN 0.871 nan 8.310 nan 0.000 0.491 41 D N 3.181 123.628 120.400 0.077 0.000 2.156 41 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 41 D C 1.722 178.058 176.300 0.060 0.000 0.998 41 D CA 1.901 55.932 54.000 0.051 0.000 0.842 41 D CB -0.269 40.549 40.800 0.029 0.000 0.974 41 D HN 0.780 nan 8.370 nan 0.000 0.447 42 E N -1.132 119.113 120.200 0.076 0.000 2.147 42 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 42 E C 2.149 178.810 176.600 0.102 0.000 1.005 42 E CA 1.294 57.750 56.400 0.094 0.000 0.810 42 E CB -0.572 29.180 29.700 0.086 0.000 0.736 42 E HN 0.517 nan 8.360 nan 0.000 0.460 43 W N 1.275 122.529 121.300 -0.077 0.000 2.325 43 W HA -0.200 4.460 4.660 -0.000 0.000 0.299 43 W C 1.719 178.114 176.519 -0.207 0.000 1.215 43 W CA 1.769 59.040 57.345 -0.124 0.000 1.244 43 W CB -0.255 29.127 29.460 -0.131 0.000 1.140 43 W HN 0.092 nan 8.180 nan 0.000 0.523 44 I N -0.806 119.594 120.570 -0.283 0.000 2.163 44 I HA -0.337 3.833 4.170 -0.000 0.000 0.240 44 I C 2.358 178.229 176.117 -0.410 0.000 1.081 44 I CA 1.797 62.728 61.300 -0.615 0.000 1.353 44 I CB -1.161 36.559 38.000 -0.467 0.000 1.054 44 I HN -0.028 nan 8.210 nan 0.000 0.407 45 Y N 2.142 122.283 120.300 -0.265 0.000 2.274 45 Y HA -0.293 4.257 4.550 0.000 0.000 0.290 45 Y C 2.799 178.576 175.900 -0.205 0.000 1.145 45 Y CA 1.992 59.976 58.100 -0.193 0.000 1.203 45 Y CB -0.641 37.747 38.460 -0.121 0.000 0.984 45 Y HN 0.334 nan 8.280 nan 0.000 0.533 46 T N -1.766 112.564 114.554 -0.374 0.000 2.698 46 T HA -0.111 4.239 4.350 -0.000 0.000 0.260 46 T C 1.990 176.412 174.700 -0.464 0.000 1.044 46 T CA 1.019 62.876 62.100 -0.405 0.000 1.149 46 T CB -0.395 68.359 68.868 -0.191 0.000 0.864 46 T HN 0.132 nan 8.240 nan 0.000 0.419 47 R N 1.587 121.729 120.500 -0.598 0.000 2.285 47 R HA 0.050 4.390 4.340 -0.000 0.000 0.213 47 R C 2.406 178.448 176.300 -0.431 0.000 1.068 47 R CA 1.571 57.314 56.100 -0.594 0.000 1.004 47 R CB -0.669 29.019 30.300 -1.019 0.000 0.873 47 R HN 0.839 nan 8.270 nan 0.000 0.467 48 T N -6.596 107.710 114.554 -0.414 0.000 3.048 48 T HA 0.192 4.542 4.350 -0.000 0.000 0.254 48 T C 1.193 175.742 174.700 -0.253 0.000 0.942 48 T CA 0.740 62.693 62.100 -0.246 0.000 0.931 48 T CB 0.749 69.531 68.868 -0.144 0.000 1.220 48 T HN 0.199 nan 8.240 nan 0.000 0.503 49 G N 1.732 110.280 108.800 -0.420 0.000 2.131 49 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.223 49 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.223 49 G C -0.105 174.740 174.900 -0.091 0.000 0.990 49 G CA 0.048 44.848 45.100 -0.499 0.000 0.671 49 G HN 0.704 nan 8.290 nan 0.000 0.521 50 I N 0.239 120.810 120.570 0.000 0.000 2.336 50 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 50 I C 1.237 177.459 176.117 0.175 0.000 0.991 50 I CA -0.666 60.687 61.300 0.087 0.000 1.227 50 I CB 1.545 39.578 38.000 0.055 0.000 1.366 50 I HN 0.009 nan 8.210 nan 0.000 0.466 51 K N 2.743 123.205 120.400 0.103 0.000 2.172 51 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 51 K C 0.488 177.144 176.600 0.094 0.000 1.040 51 K CA 0.758 57.078 56.287 0.056 0.000 0.974 51 K CB 0.415 32.895 32.500 -0.034 0.000 0.857 51 K HN 0.798 nan 8.250 nan 0.000 0.464 52 T N -0.556 114.094 114.554 0.159 0.000 2.843 52 T HA 0.525 4.875 4.350 -0.000 0.000 0.302 52 T C -1.150 173.620 174.700 0.117 0.000 1.232 52 T CA -1.180 60.993 62.100 0.122 0.000 1.009 52 T CB 2.355 71.290 68.868 0.112 0.000 1.254 52 T HN 0.233 nan 8.240 nan 0.000 0.504 53 R N 0.046 120.587 120.500 0.069 0.000 2.855 53 R HA 0.797 5.137 4.340 -0.000 0.000 0.266 53 R C -1.232 175.128 176.300 0.100 0.000 1.034 53 R CA -1.276 54.892 56.100 0.112 0.000 0.944 53 R CB 1.297 31.706 30.300 0.182 0.000 1.219 53 R HN 0.437 nan 8.270 nan 0.000 0.474 54 R N 0.898 121.507 120.500 0.182 0.000 2.514 54 R HA 0.480 4.820 4.340 -0.000 0.000 0.301 54 R C -1.158 175.418 176.300 0.459 0.000 0.962 54 R CA -0.794 55.422 56.100 0.194 0.000 0.882 54 R CB 0.771 31.119 30.300 0.081 0.000 1.143 54 R HN 0.446 nan 8.270 nan 0.000 0.452 55 F N 0.631 120.604 119.950 0.037 0.000 2.467 55 F HA 0.502 5.029 4.527 -0.000 0.000 0.336 55 F C 0.608 176.442 175.800 0.056 0.000 1.123 55 F CA -1.608 56.426 58.000 0.057 0.000 0.964 55 F CB 1.642 40.677 39.000 0.058 0.000 1.136 55 F HN 0.581 nan 8.300 nan 0.000 0.447 56 A N 2.347 125.271 122.820 0.173 0.000 2.366 56 A HA 0.718 5.038 4.320 -0.000 0.000 0.249 56 A C 0.290 177.954 177.584 0.134 0.000 1.084 56 A CA 0.031 52.157 52.037 0.148 0.000 0.794 56 A CB 0.089 19.173 19.000 0.140 0.000 1.034 56 A HN 0.944 nan 8.150 nan 0.000 0.491 57 A N 0.048 122.942 122.820 0.124 0.000 2.346 57 A HA 0.304 4.624 4.320 -0.000 0.000 0.255 57 A C 0.838 178.465 177.584 0.073 0.000 1.113 57 A CA 0.247 52.343 52.037 0.098 0.000 0.798 57 A CB -0.019 19.034 19.000 0.087 0.000 1.073 57 A HN 0.831 nan 8.150 nan 0.000 0.502 58 D N -0.058 120.376 120.400 0.056 0.000 2.178 58 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 58 D C 0.604 176.919 176.300 0.026 0.000 0.974 58 D CA 1.542 55.562 54.000 0.032 0.000 0.841 58 D CB -0.077 40.738 40.800 0.025 0.000 0.953 58 D HN 0.748 nan 8.370 nan 0.000 0.478 59 D N 0.584 121.004 120.400 0.033 0.000 2.319 59 D HA -0.017 4.623 4.640 -0.000 0.000 0.230 59 D C 0.199 176.519 176.300 0.033 0.000 1.094 59 D CA 0.133 54.149 54.000 0.026 0.000 0.856 59 D CB -0.017 40.797 40.800 0.023 0.000 0.915 59 D HN 0.195 nan 8.370 nan 0.000 0.517 60 E N 0.124 120.354 120.200 0.050 0.000 2.221 60 E HA 0.484 4.834 4.350 -0.000 0.000 0.268 60 E C -0.388 176.253 176.600 0.068 0.000 0.933 60 E CA -0.780 55.657 56.400 0.061 0.000 0.809 60 E CB 1.924 31.684 29.700 0.099 0.000 1.190 60 E HN 0.196 nan 8.360 nan 0.000 0.406 61 S N -0.453 115.287 115.700 0.067 0.000 2.685 61 S HA 0.573 5.043 4.470 -0.000 0.000 0.282 61 S C 0.645 175.294 174.600 0.082 0.000 1.159 61 S CA -0.287 57.963 58.200 0.085 0.000 0.833 61 S CB 1.358 64.597 63.200 0.066 0.000 1.151 61 S HN 0.528 nan 8.310 nan 0.000 0.485 62 A N 0.889 123.759 122.820 0.083 0.000 1.940 62 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 62 A C 2.277 179.900 177.584 0.066 0.000 1.176 62 A CA 2.156 54.233 52.037 0.066 0.000 0.631 62 A CB -1.648 17.373 19.000 0.035 0.000 0.814 62 A HN 1.450 nan 8.150 nan 0.000 0.446 63 A N 0.223 123.103 122.820 0.099 0.000 1.873 63 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 63 A C 2.561 180.151 177.584 0.012 0.000 1.186 63 A CA 2.386 54.461 52.037 0.064 0.000 0.616 63 A CB -1.057 18.010 19.000 0.113 0.000 0.823 63 A HN 1.047 nan 8.150 nan 0.000 0.442 64 S N -0.126 115.578 115.700 0.006 0.000 2.368 64 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 64 S C 2.068 176.601 174.600 -0.112 0.000 1.030 64 S CA 1.813 59.986 58.200 -0.044 0.000 0.999 64 S CB -0.654 62.527 63.200 -0.032 0.000 0.844 64 S HN 0.500 nan 8.310 nan 0.000 0.459 65 M N 1.567 121.124 119.600 -0.072 0.000 2.132 65 M HA 0.027 4.507 4.480 -0.000 0.000 0.263 65 M C 2.815 179.067 176.300 -0.079 0.000 1.065 65 M CA 1.440 56.673 55.300 -0.111 0.000 1.122 65 M CB -0.946 31.731 32.600 0.127 0.000 1.365 65 M HN 0.561 nan 8.290 nan 0.000 0.411 66 A N 0.783 123.591 122.820 -0.021 0.000 1.883 66 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 66 A C 2.308 179.868 177.584 -0.040 0.000 1.186 66 A CA 2.659 54.689 52.037 -0.011 0.000 0.624 66 A CB -1.404 17.590 19.000 -0.009 0.000 0.822 66 A HN 0.585 nan 8.150 nan 0.000 0.444 67 T N -1.792 112.724 114.554 -0.062 0.000 2.788 67 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 67 T C 1.742 176.388 174.700 -0.089 0.000 1.044 67 T CA 1.985 64.046 62.100 -0.066 0.000 1.139 67 T CB -0.301 68.529 68.868 -0.063 0.000 0.867 67 T HN 0.434 nan 8.240 nan 0.000 0.454 68 E N 1.732 121.832 120.200 -0.167 0.000 2.077 68 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 68 E C 2.296 178.840 176.600 -0.094 0.000 0.989 68 E CA 1.564 57.832 56.400 -0.221 0.000 0.800 68 E CB -0.971 28.376 29.700 -0.589 0.000 0.746 68 E HN 0.663 nan 8.360 nan 0.000 0.452 69 A N -0.040 122.757 122.820 -0.039 0.000 1.858 69 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 69 A C 2.628 180.227 177.584 0.024 0.000 1.190 69 A CA 1.563 53.629 52.037 0.048 0.000 0.617 69 A CB -1.126 17.917 19.000 0.073 0.000 0.827 69 A HN 0.503 nan 8.150 nan 0.000 0.443 70 C N -0.996 118.306 119.300 0.003 0.000 2.413 70 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 70 C C 2.836 177.825 174.990 -0.002 0.000 1.265 70 C CA 1.164 60.182 59.018 0.001 0.000 1.752 70 C CB -1.470 26.262 27.740 -0.013 0.000 1.998 70 C HN 0.591 nan 8.230 nan 0.000 0.489 71 R N 0.352 120.844 120.500 -0.012 0.000 2.081 71 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 71 R C 2.523 178.826 176.300 0.005 0.000 1.131 71 R CA 1.433 57.527 56.100 -0.010 0.000 0.960 71 R CB -0.229 30.058 30.300 -0.021 0.000 0.856 71 R HN 0.600 nan 8.270 nan 0.000 0.436 72 R N -0.004 120.506 120.500 0.016 0.000 2.062 72 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 72 R C 2.400 178.716 176.300 0.026 0.000 1.136 72 R CA 1.255 57.373 56.100 0.029 0.000 0.948 72 R CB -0.460 29.870 30.300 0.051 0.000 0.845 72 R HN 0.188 nan 8.270 nan 0.000 0.430 73 A N 1.451 124.288 122.820 0.028 0.000 1.892 73 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 73 A C 2.090 179.686 177.584 0.021 0.000 1.188 73 A CA 1.375 53.429 52.037 0.029 0.000 0.631 73 A CB -0.551 18.469 19.000 0.034 0.000 0.822 73 A HN 0.159 nan 8.150 nan 0.000 0.447 74 L N -0.245 120.986 121.223 0.014 0.000 2.027 74 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 74 L C 2.834 179.709 176.870 0.008 0.000 1.074 74 L CA 2.334 57.178 54.840 0.008 0.000 0.745 74 L CB -1.023 41.036 42.059 0.001 0.000 0.898 74 L HN 0.475 nan 8.230 nan 0.000 0.433 75 S N -0.238 115.467 115.700 0.009 0.000 2.359 75 S HA -0.284 4.186 4.470 -0.000 0.000 0.222 75 S C 1.824 176.431 174.600 0.011 0.000 1.038 75 S CA 2.094 60.300 58.200 0.009 0.000 1.051 75 S CB -0.597 62.610 63.200 0.012 0.000 0.944 75 S HN 0.653 nan 8.310 nan 0.000 0.433 76 N N 1.107 119.816 118.700 0.015 0.000 2.247 76 N HA -0.112 4.628 4.740 -0.000 0.000 0.189 76 N C 1.526 177.045 175.510 0.014 0.000 1.009 76 N CA 1.024 54.084 53.050 0.016 0.000 0.872 76 N CB -0.272 38.227 38.487 0.020 0.000 0.980 76 N HN 0.551 nan 8.380 nan 0.000 0.436 77 A N 0.339 123.167 122.820 0.013 0.000 2.275 77 A HA 0.374 4.694 4.320 -0.000 0.000 0.212 77 A C 1.484 179.072 177.584 0.007 0.000 1.201 77 A CA 0.427 52.470 52.037 0.011 0.000 0.843 77 A CB -0.259 18.748 19.000 0.012 0.000 0.873 77 A HN 0.286 nan 8.150 nan 0.000 0.492 78 G N -0.675 108.129 108.800 0.007 0.000 2.225 78 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.267 78 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.267 78 G C 0.061 174.962 174.900 0.002 0.000 1.024 78 G CA 0.944 46.047 45.100 0.004 0.000 0.784 78 G HN 0.492 nan 8.290 nan 0.000 0.507 79 L N -1.129 120.095 121.223 0.002 0.000 2.260 79 L HA 0.917 5.257 4.340 -0.000 0.000 0.265 79 L C 0.517 177.386 176.870 -0.002 0.000 1.015 79 L CA -0.779 54.061 54.840 -0.000 0.000 0.826 79 L CB 2.076 44.135 42.059 -0.001 0.000 1.373 79 L HN 0.211 nan 8.230 nan 0.000 0.450 80 S N -1.374 114.324 115.700 -0.004 0.000 2.627 80 S HA 0.598 5.068 4.470 -0.000 0.000 0.283 80 S C 0.541 175.136 174.600 -0.008 0.000 1.127 80 S CA 0.106 58.303 58.200 -0.005 0.000 0.863 80 S CB 1.782 64.979 63.200 -0.005 0.000 1.121 80 S HN 0.681 nan 8.310 nan 0.000 0.479 81 A N 2.051 124.866 122.820 -0.010 0.000 2.032 81 A HA 0.044 4.364 4.320 -0.000 0.000 0.221 81 A C 2.152 179.729 177.584 -0.011 0.000 1.165 81 A CA 2.234 54.264 52.037 -0.012 0.000 0.645 81 A CB -1.325 17.666 19.000 -0.014 0.000 0.807 81 A HN 1.322 nan 8.150 nan 0.000 0.453 82 A N -0.400 122.415 122.820 -0.009 0.000 2.070 82 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 82 A C 1.562 179.141 177.584 -0.008 0.000 1.159 82 A CA 1.573 53.605 52.037 -0.008 0.000 0.656 82 A CB -0.304 18.692 19.000 -0.007 0.000 0.800 82 A HN 0.553 nan 8.150 nan 0.000 0.453 83 D N -0.997 119.398 120.400 -0.008 0.000 2.354 83 D HA 0.132 4.772 4.640 -0.000 0.000 0.209 83 D C -0.201 176.093 176.300 -0.010 0.000 1.015 83 D CA 0.180 54.175 54.000 -0.008 0.000 0.867 83 D CB 0.224 41.020 40.800 -0.007 0.000 0.933 83 D HN 0.302 nan 8.370 nan 0.000 0.520 84 I N 1.770 122.332 120.570 -0.012 0.000 2.396 84 I HA 0.023 4.193 4.170 -0.000 0.000 0.292 84 I C 1.200 177.306 176.117 -0.018 0.000 0.999 84 I CA -0.161 61.130 61.300 -0.016 0.000 1.310 84 I CB 1.361 39.349 38.000 -0.021 0.000 1.404 84 I HN -0.255 nan 8.210 nan 0.000 0.496 85 D N 3.516 123.905 120.400 -0.019 0.000 2.380 85 D HA 0.243 4.883 4.640 -0.000 0.000 0.212 85 D C 0.693 176.979 176.300 -0.024 0.000 1.021 85 D CA 0.485 54.475 54.000 -0.016 0.000 0.884 85 D CB 0.873 41.667 40.800 -0.010 0.000 1.001 85 D HN 0.634 nan 8.370 nan 0.000 0.506 86 G N 0.039 108.816 108.800 -0.038 0.000 2.677 86 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 86 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 86 G C -1.954 172.889 174.900 -0.095 0.000 1.435 86 G CA -0.482 44.579 45.100 -0.064 0.000 0.826 86 G HN 0.011 nan 8.290 nan 0.000 0.491 87 V N 0.715 120.543 119.914 -0.144 0.000 2.760 87 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 87 V C -1.215 174.704 176.094 -0.292 0.000 1.077 87 V CA -0.924 61.278 62.300 -0.163 0.000 0.910 87 V CB 1.641 33.397 31.823 -0.112 0.000 1.008 87 V HN 0.685 nan 8.190 nan 0.000 0.424 88 I N 6.181 126.575 120.570 -0.292 0.000 2.436 88 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 88 I C -0.744 175.250 176.117 -0.204 0.000 1.010 88 I CA -0.962 60.089 61.300 -0.415 0.000 1.098 88 I CB 2.148 39.897 38.000 -0.418 0.000 1.266 88 I HN 0.340 nan 8.210 nan 0.000 0.434 89 V N 4.959 124.768 119.914 -0.176 0.000 2.370 89 V HA 0.369 4.489 4.120 -0.000 0.000 0.283 89 V C 0.006 176.081 176.094 -0.031 0.000 1.023 89 V CA -0.388 61.863 62.300 -0.083 0.000 0.857 89 V CB 1.673 33.434 31.823 -0.103 0.000 0.985 89 V HN 0.765 nan 8.190 nan 0.000 0.443 90 T N 2.853 117.422 114.554 0.025 0.000 2.771 90 T HA 0.701 5.051 4.350 -0.000 0.000 0.281 90 T C -0.100 174.629 174.700 0.047 0.000 0.982 90 T CA -0.508 61.628 62.100 0.060 0.000 0.978 90 T CB 1.683 70.630 68.868 0.132 0.000 0.930 90 T HN 0.789 nan 8.240 nan 0.000 0.447 91 T N 1.228 115.795 114.554 0.021 0.000 2.700 91 T HA 0.393 4.743 4.350 -0.000 0.000 0.307 91 T C -0.951 173.733 174.700 -0.026 0.000 1.580 91 T CA -0.718 61.381 62.100 -0.002 0.000 0.992 91 T CB 1.232 70.084 68.868 -0.027 0.000 1.577 91 T HN 0.488 nan 8.240 nan 0.000 0.496 92 N N 0.440 119.104 118.700 -0.060 0.000 2.081 92 N HA 0.132 4.872 4.740 -0.000 0.000 0.230 92 N C -0.238 175.168 175.510 -0.174 0.000 1.351 92 N CA 0.230 53.231 53.050 -0.082 0.000 0.840 92 N CB 1.290 39.739 38.487 -0.063 0.000 1.189 92 N HN 0.754 nan 8.380 nan 0.000 0.503 93 T N -2.135 112.259 114.554 -0.266 0.000 3.624 93 T HA 0.153 4.503 4.350 -0.000 0.000 0.244 93 T C -0.572 173.606 174.700 -0.869 0.000 1.063 93 T CA -0.386 61.321 62.100 -0.656 0.000 1.252 93 T CB -0.325 68.320 68.868 -0.372 0.000 1.021 93 T HN 0.064 nan 8.240 nan 0.000 0.590 94 H N 1.339 119.992 119.070 -0.695 0.000 2.683 94 H HA 0.306 4.862 4.556 -0.000 0.000 0.270 94 H C -0.845 174.216 175.328 -0.445 0.000 1.201 94 H CA -0.984 54.787 56.048 -0.461 0.000 1.277 94 H CB 0.067 29.702 29.762 -0.212 0.000 1.400 94 H HN 0.401 nan 8.280 nan 0.000 0.504 95 F N 5.474 125.254 119.950 -0.284 0.000 2.665 95 F HA 0.100 4.627 4.527 -0.000 0.000 0.360 95 F C -0.343 175.229 175.800 -0.379 0.000 1.168 95 F CA -0.107 57.704 58.000 -0.314 0.000 1.366 95 F CB -0.258 38.548 39.000 -0.322 0.000 1.592 95 F HN 0.249 nan 8.300 nan 0.000 0.610 96 L N 0.787 121.879 121.223 -0.219 0.000 2.516 96 L HA 0.285 4.625 4.340 -0.000 0.000 0.267 96 L C 0.733 177.608 176.870 0.008 0.000 0.957 96 L CA -0.481 54.279 54.840 -0.133 0.000 0.860 96 L CB 1.944 43.903 42.059 -0.167 0.000 1.265 96 L HN 0.019 nan 8.230 nan 0.000 0.403 97 Q N 0.677 120.476 119.800 -0.002 0.000 2.291 97 Q HA 0.035 4.375 4.340 -0.000 0.000 0.206 97 Q C 0.463 176.497 176.000 0.056 0.000 0.976 97 Q CA 0.830 56.658 55.803 0.041 0.000 0.875 97 Q CB 0.243 29.002 28.738 0.034 0.000 0.927 97 Q HN 0.714 nan 8.270 nan 0.000 0.450 98 T N -0.252 114.337 114.554 0.058 0.000 2.927 98 T HA 0.292 4.642 4.350 -0.000 0.000 0.350 98 T C -2.899 171.839 174.700 0.062 0.000 1.746 98 T CA -1.168 60.970 62.100 0.063 0.000 1.081 98 T CB 1.421 70.310 68.868 0.035 0.000 1.551 98 T HN -0.122 nan 8.240 nan 0.000 0.489 99 P HA 0.477 nan 4.420 nan 0.000 0.274 99 P C -2.769 174.578 177.300 0.077 0.000 1.246 99 P CA -1.129 62.008 63.100 0.062 0.000 0.795 99 P CB -0.645 31.082 31.700 0.045 0.000 1.006 100 P HA 0.077 nan 4.420 nan 0.000 0.271 100 P C 0.471 177.624 177.300 -0.245 0.000 1.233 100 P CA -0.044 62.982 63.100 -0.123 0.000 0.789 100 P CB 0.164 31.831 31.700 -0.055 0.000 0.951 101 A N 1.235 123.739 122.820 -0.527 0.000 2.021 101 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 101 A C 2.030 179.509 177.584 -0.176 0.000 1.163 101 A CA 1.434 53.216 52.037 -0.425 0.000 0.676 101 A CB -1.527 17.126 19.000 -0.579 0.000 0.818 101 A HN 0.529 nan 8.150 nan 0.000 0.453 102 A N 1.397 124.123 122.820 -0.157 0.000 1.852 102 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 102 A C 0.521 178.061 177.584 -0.073 0.000 1.215 102 A CA 2.156 54.127 52.037 -0.110 0.000 0.641 102 A CB -1.879 17.056 19.000 -0.109 0.000 0.838 102 A HN 0.484 nan 8.150 nan 0.000 0.450 103 P HA -0.232 nan 4.420 nan 0.000 0.216 103 P C 1.873 179.156 177.300 -0.027 0.000 1.150 103 P CA 1.893 64.975 63.100 -0.031 0.000 0.837 103 P CB -0.281 31.410 31.700 -0.014 0.000 0.786 104 M N 0.120 119.705 119.600 -0.025 0.000 2.082 104 M HA -0.155 4.325 4.480 -0.000 0.000 0.258 104 M C 2.196 178.484 176.300 -0.020 0.000 1.071 104 M CA 2.249 57.541 55.300 -0.012 0.000 1.103 104 M CB -0.739 31.863 32.600 0.005 0.000 1.307 104 M HN -0.156 nan 8.290 nan 0.000 0.409 105 V N 0.421 120.315 119.914 -0.033 0.000 2.515 105 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 105 V C 2.206 178.278 176.094 -0.037 0.000 1.058 105 V CA 2.008 64.287 62.300 -0.036 0.000 1.064 105 V CB -0.927 30.868 31.823 -0.046 0.000 0.675 105 V HN 0.581 nan 8.190 nan 0.000 0.461 106 A N 0.251 123.046 122.820 -0.040 0.000 1.898 106 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 106 A C 2.523 180.091 177.584 -0.027 0.000 1.181 106 A CA 2.117 54.132 52.037 -0.037 0.000 0.620 106 A CB -1.164 17.811 19.000 -0.041 0.000 0.819 106 A HN 0.955 nan 8.150 nan 0.000 0.442 107 A N -0.356 122.451 122.820 -0.022 0.000 1.883 107 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 107 A C 2.466 180.039 177.584 -0.017 0.000 1.186 107 A CA 2.321 54.348 52.037 -0.016 0.000 0.624 107 A CB -1.170 17.822 19.000 -0.012 0.000 0.822 107 A HN 0.809 nan 8.150 nan 0.000 0.444 108 S N -0.915 114.773 115.700 -0.020 0.000 2.488 108 S HA -0.069 4.401 4.470 -0.000 0.000 0.246 108 S C 1.383 175.969 174.600 -0.024 0.000 0.992 108 S CA 1.461 59.648 58.200 -0.022 0.000 0.963 108 S CB -0.475 62.710 63.200 -0.026 0.000 0.754 108 S HN 0.474 nan 8.310 nan 0.000 0.519 109 L N -0.244 120.965 121.223 -0.023 0.000 2.766 109 L HA 0.379 4.719 4.340 -0.000 0.000 0.242 109 L C 1.427 178.286 176.870 -0.017 0.000 1.136 109 L CA 0.278 55.105 54.840 -0.022 0.000 0.933 109 L CB 0.103 42.148 42.059 -0.024 0.000 1.241 109 L HN 0.447 nan 8.230 nan 0.000 0.522 110 G N 1.002 109.793 108.800 -0.016 0.000 2.164 110 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.212 110 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.212 110 G C 0.242 175.134 174.900 -0.013 0.000 1.031 110 G CA 0.060 45.153 45.100 -0.013 0.000 0.730 110 G HN 0.415 nan 8.290 nan 0.000 0.501 111 A N -0.033 122.778 122.820 -0.015 0.000 2.709 111 A HA 0.607 4.927 4.320 -0.000 0.000 0.241 111 A C 1.449 179.024 177.584 -0.016 0.000 0.879 111 A CA 0.955 52.983 52.037 -0.015 0.000 1.120 111 A CB -0.123 18.866 19.000 -0.018 0.000 1.226 111 A HN 1.013 nan 8.150 nan 0.000 0.468 112 K N -0.855 119.537 120.400 -0.013 0.000 2.242 112 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 112 K C 1.435 178.029 176.600 -0.010 0.000 1.045 112 K CA 2.148 58.427 56.287 -0.012 0.000 0.930 112 K CB -0.376 32.119 32.500 -0.009 0.000 0.726 112 K HN 0.371 nan 8.250 nan 0.000 0.462 113 G N 2.324 111.119 108.800 -0.009 0.000 2.551 113 G HA2 0.044 4.004 3.960 -0.000 0.000 0.216 113 G HA3 0.044 4.004 3.960 -0.000 0.000 0.216 113 G C 0.903 175.799 174.900 -0.006 0.000 1.137 113 G CA 0.201 45.298 45.100 -0.006 0.000 0.798 113 G HN 0.513 nan 8.290 nan 0.000 0.536 114 I N -0.047 120.516 120.570 -0.011 0.000 2.993 114 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 114 I C 0.599 176.709 176.117 -0.013 0.000 1.215 114 I CA -1.047 60.245 61.300 -0.013 0.000 1.393 114 I CB 0.628 38.615 38.000 -0.023 0.000 1.371 114 I HN 0.031 nan 8.210 nan 0.000 0.602 115 L N 3.637 124.856 121.223 -0.007 0.000 2.436 115 L HA 0.920 5.260 4.340 -0.000 0.000 0.265 115 L C 0.183 177.033 176.870 -0.035 0.000 1.168 115 L CA 0.311 55.156 54.840 0.008 0.000 0.815 115 L CB 0.582 42.663 42.059 0.036 0.000 1.109 115 L HN 1.005 nan 8.230 nan 0.000 0.462 116 G N 1.694 110.481 108.800 -0.021 0.000 2.442 116 G HA2 0.527 4.487 3.960 -0.000 0.000 0.296 116 G HA3 0.527 4.487 3.960 -0.000 0.000 0.296 116 G C -1.513 173.352 174.900 -0.057 0.000 1.564 116 G CA -0.345 44.657 45.100 -0.164 0.000 0.828 116 G HN 1.120 nan 8.290 nan 0.000 0.571 117 F N -1.130 118.797 119.950 -0.039 0.000 2.745 117 F HA 0.815 5.342 4.527 -0.000 0.000 0.316 117 F C -1.467 174.297 175.800 -0.060 0.000 1.155 117 F CA -1.412 56.559 58.000 -0.049 0.000 0.937 117 F CB 1.256 40.233 39.000 -0.039 0.000 1.361 117 F HN 0.314 nan 8.300 nan 0.000 0.472 118 D N 1.974 122.507 120.400 0.222 0.000 2.168 118 D HA 0.524 5.164 4.640 -0.000 0.000 0.246 118 D C -1.235 175.196 176.300 0.217 0.000 1.050 118 D CA -0.075 53.983 54.000 0.096 0.000 0.857 118 D CB 1.965 42.746 40.800 -0.031 0.000 1.169 118 D HN 0.657 nan 8.370 nan 0.000 0.453 119 L N 0.988 122.305 121.223 0.157 0.000 2.381 119 L HA 0.634 4.974 4.340 -0.000 0.000 0.274 119 L C -1.054 175.844 176.870 0.047 0.000 0.988 119 L CA -0.611 54.311 54.840 0.137 0.000 0.824 119 L CB 1.654 43.853 42.059 0.234 0.000 1.263 119 L HN 0.215 nan 8.230 nan 0.000 0.410 120 S N 3.820 119.517 115.700 -0.005 0.000 2.498 120 S HA 0.868 5.338 4.470 -0.000 0.000 0.317 120 S C 0.100 174.646 174.600 -0.091 0.000 1.090 120 S CA 0.184 58.366 58.200 -0.029 0.000 1.089 120 S CB 1.170 64.352 63.200 -0.030 0.000 0.997 120 S HN 1.278 nan 8.310 nan 0.000 0.470 121 A N 3.707 126.480 122.820 -0.077 0.000 2.585 121 A HA 0.696 5.016 4.320 -0.000 0.000 0.281 121 A C 0.983 178.551 177.584 -0.027 0.000 0.945 121 A CA 0.134 52.080 52.037 -0.152 0.000 1.031 121 A CB -0.714 18.122 19.000 -0.273 0.000 1.221 121 A HN 1.969 nan 8.150 nan 0.000 0.496 122 G N -0.801 107.988 108.800 -0.017 0.000 2.601 122 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 122 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 122 G C 0.982 175.910 174.900 0.047 0.000 1.294 122 G CA -0.091 45.011 45.100 0.003 0.000 0.912 122 G HN 0.905 nan 8.290 nan 0.000 0.574 123 C N 0.985 120.303 119.300 0.029 0.000 2.430 123 C HA 0.324 4.784 4.460 -0.000 0.000 0.288 123 C C 2.800 177.850 174.990 0.101 0.000 1.448 123 C CA 1.626 60.657 59.018 0.020 0.000 1.784 123 C CB -1.647 25.918 27.740 -0.292 0.000 1.776 123 C HN 1.455 nan 8.230 nan 0.000 0.547 124 A N 0.415 123.329 122.820 0.156 0.000 2.577 124 A HA 0.492 4.812 4.320 -0.000 0.000 0.280 124 A C 1.920 179.722 177.584 0.363 0.000 1.331 124 A CA 0.632 52.841 52.037 0.285 0.000 0.935 124 A CB -0.522 18.689 19.000 0.350 0.000 1.082 124 A HN 0.493 nan 8.150 nan 0.000 0.525 125 G N -0.726 108.238 108.800 0.273 0.000 2.443 125 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 125 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 125 G C 1.211 176.284 174.900 0.289 0.000 1.131 125 G CA 1.081 46.331 45.100 0.250 0.000 0.775 125 G HN 0.539 nan 8.290 nan 0.000 0.547 126 F N 2.367 122.414 119.950 0.160 0.000 2.102 126 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 126 F C 2.538 178.413 175.800 0.125 0.000 1.105 126 F CA 1.639 59.711 58.000 0.121 0.000 1.239 126 F CB -0.488 38.570 39.000 0.097 0.000 0.991 126 F HN 0.099 nan 8.300 nan 0.000 0.474 127 G N -1.224 107.673 108.800 0.161 0.000 2.442 127 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 127 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 127 G C 1.472 176.307 174.900 -0.107 0.000 1.141 127 G CA 1.104 46.198 45.100 -0.009 0.000 0.763 127 G HN 0.466 nan 8.290 nan 0.000 0.554 128 Y N 1.027 121.320 120.300 -0.011 0.000 2.163 128 Y HA 0.078 4.628 4.550 -0.000 0.000 0.288 128 Y C 3.186 179.057 175.900 -0.047 0.000 1.136 128 Y CA 1.048 59.140 58.100 -0.013 0.000 1.147 128 Y CB -0.275 38.195 38.460 0.016 0.000 0.987 128 Y HN 0.251 nan 8.280 nan 0.000 0.509 129 A N -0.248 122.630 122.820 0.097 0.000 1.940 129 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 129 A C 2.141 179.640 177.584 -0.143 0.000 1.176 129 A CA 1.784 53.818 52.037 -0.006 0.000 0.631 129 A CB -1.062 17.921 19.000 -0.029 0.000 0.814 129 A HN 0.454 nan 8.150 nan 0.000 0.446 130 L N 0.065 121.085 121.223 -0.338 0.000 2.017 130 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 130 L C 2.373 179.145 176.870 -0.163 0.000 1.073 130 L CA 2.392 57.013 54.840 -0.366 0.000 0.745 130 L CB -1.221 40.491 42.059 -0.578 0.000 0.894 130 L HN 0.285 nan 8.230 nan 0.000 0.432 131 G N -0.907 107.822 108.800 -0.119 0.000 2.459 131 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 131 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 131 G C 1.621 176.516 174.900 -0.008 0.000 1.183 131 G CA 1.105 46.170 45.100 -0.057 0.000 0.776 131 G HN 0.666 nan 8.290 nan 0.000 0.552 132 A N 1.361 124.202 122.820 0.034 0.000 1.873 132 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 132 A C 2.877 180.494 177.584 0.055 0.000 1.193 132 A CA 2.891 54.977 52.037 0.082 0.000 0.629 132 A CB -1.103 17.999 19.000 0.171 0.000 0.826 132 A HN 1.008 nan 8.150 nan 0.000 0.447 133 A N -0.361 122.467 122.820 0.014 0.000 1.917 133 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 133 A C 2.527 180.107 177.584 -0.007 0.000 1.182 133 A CA 2.535 54.564 52.037 -0.012 0.000 0.633 133 A CB -1.096 17.870 19.000 -0.057 0.000 0.819 133 A HN 1.214 nan 8.150 nan 0.000 0.448 134 A N -0.409 122.402 122.820 -0.015 0.000 1.933 134 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 134 A C 1.788 179.377 177.584 0.007 0.000 1.175 134 A CA 1.837 53.870 52.037 -0.007 0.000 0.628 134 A CB -0.505 18.486 19.000 -0.015 0.000 0.814 134 A HN 0.462 nan 8.150 nan 0.000 0.444 135 D N -0.926 119.482 120.400 0.014 0.000 2.183 135 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 135 D C 1.882 178.198 176.300 0.026 0.000 0.969 135 D CA 1.257 55.270 54.000 0.021 0.000 0.842 135 D CB -0.261 40.555 40.800 0.027 0.000 0.957 135 D HN 0.540 nan 8.370 nan 0.000 0.484 136 M N 0.053 119.674 119.600 0.035 0.000 2.200 136 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 136 M C 1.889 178.204 176.300 0.024 0.000 1.066 136 M CA 1.132 56.456 55.300 0.039 0.000 1.127 136 M CB 0.130 32.765 32.600 0.058 0.000 1.379 136 M HN -0.092 nan 8.290 nan 0.000 0.420 137 I N -0.123 120.457 120.570 0.016 0.000 2.202 137 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 137 I C 2.397 178.521 176.117 0.011 0.000 1.091 137 I CA 1.141 62.448 61.300 0.010 0.000 1.368 137 I CB -0.580 37.423 38.000 0.005 0.000 1.058 137 I HN 0.282 nan 8.210 nan 0.000 0.410 138 R N 0.868 121.376 120.500 0.013 0.000 2.159 138 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 138 R C 2.117 178.425 176.300 0.014 0.000 1.131 138 R CA 1.437 57.545 56.100 0.014 0.000 0.982 138 R CB -0.694 29.616 30.300 0.016 0.000 0.868 138 R HN 0.441 nan 8.270 nan 0.000 0.453 139 G N -0.440 108.369 108.800 0.015 0.000 2.920 139 G HA2 0.129 4.089 3.960 -0.000 0.000 0.208 139 G HA3 0.129 4.089 3.960 -0.000 0.000 0.208 139 G C 0.921 175.829 174.900 0.013 0.000 1.159 139 G CA 0.417 45.526 45.100 0.015 0.000 0.784 139 G HN 0.456 nan 8.290 nan 0.000 0.535 140 G N -0.976 107.831 108.800 0.012 0.000 2.162 140 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.260 140 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.260 140 G C 1.192 176.099 174.900 0.012 0.000 0.976 140 G CA 0.483 45.589 45.100 0.010 0.000 0.655 140 G HN 1.077 nan 8.290 nan 0.000 0.533 141 G N -0.702 108.108 108.800 0.017 0.000 2.920 141 G HA2 0.655 4.615 3.960 -0.000 0.000 0.208 141 G HA3 0.655 4.615 3.960 -0.000 0.000 0.208 141 G C 0.526 175.437 174.900 0.018 0.000 1.159 141 G CA 1.782 46.894 45.100 0.021 0.000 0.784 141 G HN 1.952 nan 8.290 nan 0.000 0.535 142 A N -2.219 120.609 122.820 0.013 0.000 2.581 142 A HA 0.704 5.024 4.320 -0.000 0.000 0.294 142 A C 0.239 177.825 177.584 0.002 0.000 1.035 142 A CA 0.357 52.398 52.037 0.006 0.000 0.684 142 A CB 0.172 19.174 19.000 0.005 0.000 1.282 142 A HN 0.823 nan 8.150 nan 0.000 0.417 143 A N 0.021 122.840 122.820 -0.002 0.000 1.993 143 A HA 0.607 4.927 4.320 -0.000 0.000 0.207 143 A C 0.849 178.430 177.584 -0.006 0.000 1.224 143 A CA 1.744 53.779 52.037 -0.004 0.000 0.749 143 A CB 0.129 19.127 19.000 -0.005 0.000 0.884 143 A HN 1.217 nan 8.150 nan 0.000 0.467 144 T N -0.036 114.513 114.554 -0.008 0.000 2.909 144 T HA 0.680 5.030 4.350 -0.000 0.000 0.299 144 T C -0.719 173.971 174.700 -0.016 0.000 1.073 144 T CA -0.292 61.802 62.100 -0.010 0.000 0.999 144 T CB 1.648 70.510 68.868 -0.009 0.000 1.098 144 T HN 0.236 nan 8.240 nan 0.000 0.477 145 M N 1.927 121.515 119.600 -0.019 0.000 2.664 145 M HA 0.552 5.032 4.480 -0.000 0.000 0.279 145 M C -1.709 174.574 176.300 -0.030 0.000 1.275 145 M CA -0.891 54.389 55.300 -0.033 0.000 0.829 145 M CB 2.531 35.104 32.600 -0.045 0.000 1.727 145 M HN 0.314 nan 8.290 nan 0.000 0.459 146 L N 1.570 122.765 121.223 -0.046 0.000 2.356 146 L HA 0.678 5.018 4.340 -0.000 0.000 0.277 146 L C -1.361 175.481 176.870 -0.046 0.000 0.996 146 L CA -0.840 53.981 54.840 -0.032 0.000 0.822 146 L CB 2.093 44.131 42.059 -0.036 0.000 1.256 146 L HN 0.368 nan 8.230 nan 0.000 0.413 147 V N 4.741 124.653 119.914 -0.003 0.000 2.407 147 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 147 V C -0.327 175.830 176.094 0.104 0.000 1.018 147 V CA -0.606 61.699 62.300 0.008 0.000 0.842 147 V CB 2.081 33.888 31.823 -0.026 0.000 0.996 147 V HN 0.405 nan 8.190 nan 0.000 0.426 148 V N 3.245 123.206 119.914 0.078 0.000 2.540 148 V HA 0.809 4.929 4.120 -0.000 0.000 0.302 148 V C 0.598 176.768 176.094 0.127 0.000 1.035 148 V CA -0.515 61.844 62.300 0.099 0.000 0.873 148 V CB 1.944 33.787 31.823 0.034 0.000 0.992 148 V HN 0.900 nan 8.190 nan 0.000 0.428 149 G N 2.256 111.135 108.800 0.133 0.000 2.368 149 G HA2 0.691 4.651 3.960 -0.000 0.000 0.320 149 G HA3 0.691 4.651 3.960 -0.000 0.000 0.320 149 G C -0.383 174.554 174.900 0.062 0.000 1.158 149 G CA -0.382 44.785 45.100 0.111 0.000 0.912 149 G HN 0.794 nan 8.290 nan 0.000 0.456 150 T N 0.026 114.613 114.554 0.056 0.000 2.952 150 T HA 0.701 5.051 4.350 -0.000 0.000 0.305 150 T C -1.303 173.419 174.700 0.037 0.000 1.064 150 T CA -0.952 61.178 62.100 0.050 0.000 1.008 150 T CB 2.754 71.647 68.868 0.041 0.000 1.078 150 T HN 0.397 nan 8.240 nan 0.000 0.459 151 E N 1.442 121.669 120.200 0.046 0.000 2.321 151 E HA 0.325 4.675 4.350 -0.000 0.000 0.281 151 E C -1.275 175.353 176.600 0.045 0.000 0.910 151 E CA -0.700 55.717 56.400 0.029 0.000 0.770 151 E CB 3.025 32.750 29.700 0.042 0.000 1.225 151 E HN 0.711 nan 8.360 nan 0.000 0.417 152 K N 4.091 124.517 120.400 0.044 0.000 2.679 152 K HA 0.304 4.624 4.320 -0.000 0.000 0.188 152 K C 0.174 176.838 176.600 0.107 0.000 1.055 152 K CA -0.070 56.264 56.287 0.078 0.000 1.006 152 K CB 0.069 32.659 32.500 0.151 0.000 1.317 152 K HN 0.377 nan 8.250 nan 0.000 0.584 153 L N 0.797 122.031 121.223 0.018 0.000 2.492 153 L HA -0.004 4.336 4.340 -0.000 0.000 0.223 153 L C 1.867 178.693 176.870 -0.072 0.000 1.132 153 L CA 0.355 55.198 54.840 0.005 0.000 0.850 153 L CB 0.076 42.111 42.059 -0.039 0.000 0.966 153 L HN 0.414 nan 8.230 nan 0.000 0.454 154 S N 0.889 116.414 115.700 -0.291 0.000 2.368 154 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 154 S C -0.433 174.047 174.600 -0.201 0.000 1.044 154 S CA 1.847 59.701 58.200 -0.577 0.000 1.062 154 S CB -1.298 61.309 63.200 -0.988 0.000 0.931 154 S HN 0.333 nan 8.310 nan 0.000 0.440 155 P HA -0.029 nan 4.420 nan 0.000 0.225 155 P C 1.316 178.565 177.300 -0.085 0.000 1.148 155 P CA 1.250 64.272 63.100 -0.129 0.000 0.779 155 P CB -0.279 31.250 31.700 -0.285 0.000 0.780 156 T N -4.654 109.905 114.554 0.007 0.000 3.069 156 T HA 0.210 4.560 4.350 -0.000 0.000 0.252 156 T C 0.579 175.444 174.700 0.275 0.000 1.053 156 T CA -0.170 61.968 62.100 0.064 0.000 0.964 156 T CB -0.636 68.289 68.868 0.094 0.000 1.005 156 T HN -0.092 nan 8.240 nan 0.000 0.532 157 I N 2.452 123.185 120.570 0.272 0.000 2.472 157 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 157 I C -0.105 176.189 176.117 0.295 0.000 1.016 157 I CA -0.725 60.753 61.300 0.295 0.000 1.348 157 I CB 0.915 39.048 38.000 0.222 0.000 1.417 157 I HN 0.084 nan 8.210 nan 0.000 0.521 158 D N 6.497 126.851 120.400 -0.078 0.000 2.428 158 D HA 0.151 4.791 4.640 -0.000 0.000 0.221 158 D C 0.987 177.179 176.300 -0.181 0.000 1.123 158 D CA -0.377 53.238 54.000 -0.640 0.000 0.869 158 D CB 0.882 41.091 40.800 -0.986 0.000 1.032 158 D HN 0.348 nan 8.370 nan 0.000 0.506 159 M N 2.933 122.497 119.600 -0.059 0.000 2.255 159 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 159 M C 0.357 176.546 176.300 -0.186 0.000 1.071 159 M CA 1.353 56.577 55.300 -0.127 0.000 1.074 159 M CB -0.582 31.828 32.600 -0.317 0.000 1.384 159 M HN 0.568 nan 8.290 nan 0.000 0.415 160 Y N -1.335 118.892 120.300 -0.120 0.000 2.524 160 Y HA 0.184 4.734 4.550 -0.000 0.000 0.266 160 Y C 0.510 176.380 175.900 -0.051 0.000 1.180 160 Y CA -1.199 56.876 58.100 -0.041 0.000 1.244 160 Y CB -0.160 38.277 38.460 -0.039 0.000 1.125 160 Y HN 0.039 nan 8.280 nan 0.000 0.524 161 D N 1.191 121.606 120.400 0.026 0.000 2.441 161 D HA 0.062 4.702 4.640 -0.000 0.000 0.221 161 D C 1.231 177.550 176.300 0.031 0.000 1.156 161 D CA -0.070 53.931 54.000 0.002 0.000 0.896 161 D CB 0.535 41.299 40.800 -0.061 0.000 1.028 161 D HN 0.087 nan 8.370 nan 0.000 0.509 162 R N 2.459 123.019 120.500 0.101 0.000 2.357 162 R HA -0.032 4.308 4.340 -0.000 0.000 0.202 162 R C 1.332 177.786 176.300 0.258 0.000 1.047 162 R CA 0.704 56.939 56.100 0.224 0.000 1.034 162 R CB 0.049 30.471 30.300 0.204 0.000 0.875 162 R HN 0.503 nan 8.270 nan 0.000 0.473 163 G N 0.170 109.007 108.800 0.063 0.000 2.510 163 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 163 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 163 G C 1.006 175.726 174.900 -0.300 0.000 1.151 163 G CA 0.406 45.510 45.100 0.007 0.000 0.817 163 G HN 0.530 nan 8.290 nan 0.000 0.534 164 N N -0.537 117.957 118.700 -0.343 0.000 2.360 164 N HA -0.075 4.665 4.740 -0.000 0.000 0.211 164 N C 1.943 177.155 175.510 -0.497 0.000 1.147 164 N CA 0.843 53.628 53.050 -0.442 0.000 0.866 164 N CB -0.882 37.586 38.487 -0.032 0.000 1.206 164 N HN 0.312 nan 8.380 nan 0.000 0.478 165 C N 1.047 120.166 119.300 -0.302 0.000 2.400 165 C HA -0.196 4.264 4.460 -0.000 0.000 0.278 165 C C 2.001 176.971 174.990 -0.033 0.000 1.183 165 C CA 1.026 59.989 59.018 -0.092 0.000 1.837 165 C CB -2.053 25.689 27.740 0.003 0.000 2.129 165 C HN 0.529 nan 8.230 nan 0.000 0.485 166 F N -0.604 119.380 119.950 0.055 0.000 2.727 166 F HA 0.487 5.014 4.527 -0.000 0.000 0.302 166 F C 1.723 177.509 175.800 -0.023 0.000 1.097 166 F CA -0.358 57.659 58.000 0.029 0.000 1.330 166 F CB -0.724 38.281 39.000 0.009 0.000 1.084 166 F HN 0.167 nan 8.300 nan 0.000 0.578 167 I N -0.420 119.978 120.570 -0.286 0.000 2.385 167 I HA 0.008 4.178 4.170 -0.000 0.000 0.244 167 I C 0.460 176.391 176.117 -0.311 0.000 1.089 167 I CA 0.318 61.411 61.300 -0.345 0.000 1.410 167 I CB -0.290 37.254 38.000 -0.761 0.000 1.117 167 I HN -0.123 nan 8.210 nan 0.000 0.429 168 F N 1.330 121.320 119.950 0.067 0.000 2.382 168 F HA 0.566 5.093 4.527 0.000 0.000 0.331 168 F C 0.505 176.393 175.800 0.147 0.000 1.121 168 F CA -0.608 57.446 58.000 0.090 0.000 1.183 168 F CB 0.509 39.542 39.000 0.055 0.000 1.207 168 F HN -0.033 nan 8.300 nan 0.000 0.555 169 A N 0.975 123.993 122.820 0.329 0.000 2.602 169 A HA 0.642 4.962 4.320 -0.000 0.000 0.290 169 A C -1.719 175.944 177.584 0.132 0.000 1.114 169 A CA -0.968 51.218 52.037 0.249 0.000 0.683 169 A CB 1.216 20.383 19.000 0.278 0.000 1.281 169 A HN 0.540 nan 8.150 nan 0.000 0.416 170 D N -0.370 120.088 120.400 0.096 0.000 2.217 170 D HA 0.710 5.350 4.640 -0.000 0.000 0.248 170 D C 0.266 176.615 176.300 0.080 0.000 1.008 170 D CA 0.713 54.752 54.000 0.066 0.000 0.914 170 D CB 1.781 42.601 40.800 0.034 0.000 1.182 170 D HN 1.234 nan 8.370 nan 0.000 0.451 171 G N -1.198 107.650 108.800 0.080 0.000 2.316 171 G HA2 0.617 4.577 3.960 -0.000 0.000 0.296 171 G HA3 0.617 4.577 3.960 -0.000 0.000 0.296 171 G C -2.059 172.900 174.900 0.099 0.000 1.399 171 G CA -0.220 44.923 45.100 0.072 0.000 0.833 171 G HN 0.668 nan 8.290 nan 0.000 0.565 172 A N -1.221 121.668 122.820 0.115 0.000 2.555 172 A HA 1.061 5.381 4.320 -0.000 0.000 0.297 172 A C -0.398 177.239 177.584 0.088 0.000 1.060 172 A CA 0.518 52.621 52.037 0.110 0.000 0.710 172 A CB 1.204 20.297 19.000 0.156 0.000 1.282 172 A HN 2.582 nan 8.150 nan 0.000 0.399 173 A N 0.528 123.367 122.820 0.033 0.000 2.539 173 A HA 1.058 5.378 4.320 -0.000 0.000 0.296 173 A C -0.371 177.229 177.584 0.026 0.000 1.073 173 A CA -0.013 52.029 52.037 0.009 0.000 0.700 173 A CB 1.510 20.469 19.000 -0.069 0.000 1.296 173 A HN 2.664 nan 8.150 nan 0.000 0.405 174 A N 0.240 123.089 122.820 0.049 0.000 2.572 174 A HA 0.837 5.157 4.320 -0.000 0.000 0.295 174 A C -0.660 176.985 177.584 0.102 0.000 1.072 174 A CA -0.067 52.026 52.037 0.092 0.000 0.691 174 A CB 1.284 20.323 19.000 0.065 0.000 1.291 174 A HN 2.202 nan 8.150 nan 0.000 0.404 175 V N -1.190 118.811 119.914 0.145 0.000 2.864 175 V HA 0.856 4.976 4.120 -0.000 0.000 0.314 175 V C -0.466 175.670 176.094 0.071 0.000 1.073 175 V CA -0.901 61.471 62.300 0.119 0.000 0.956 175 V CB 1.508 33.438 31.823 0.179 0.000 1.023 175 V HN 0.720 nan 8.190 nan 0.000 0.435 176 V N 3.035 122.979 119.914 0.050 0.000 2.350 176 V HA 0.442 4.562 4.120 -0.000 0.000 0.276 176 V C -0.048 176.061 176.094 0.024 0.000 1.028 176 V CA -0.324 61.992 62.300 0.026 0.000 0.860 176 V CB 1.449 33.284 31.823 0.019 0.000 0.990 176 V HN 0.738 nan 8.190 nan 0.000 0.453 177 V N 4.840 124.761 119.914 0.011 0.000 2.427 177 V HA 0.954 5.074 4.120 -0.000 0.000 0.286 177 V C 0.639 176.733 176.094 0.000 0.000 1.034 177 V CA 0.225 62.528 62.300 0.005 0.000 0.893 177 V CB 1.219 33.036 31.823 -0.010 0.000 0.982 177 V HN 1.025 nan 8.190 nan 0.000 0.452 178 G N 2.985 111.787 108.800 0.003 0.000 2.606 178 G HA2 0.470 4.430 3.960 -0.000 0.000 0.300 178 G HA3 0.470 4.430 3.960 -0.000 0.000 0.300 178 G C -1.124 173.776 174.900 -0.001 0.000 1.360 178 G CA -0.631 44.469 45.100 -0.001 0.000 0.783 178 G HN 0.614 nan 8.290 nan 0.000 0.484 179 E N -0.782 119.414 120.200 -0.006 0.000 2.418 179 E HA 0.422 4.772 4.350 -0.000 0.000 0.261 179 E C -0.511 176.079 176.600 -0.017 0.000 1.070 179 E CA 0.359 56.752 56.400 -0.012 0.000 0.931 179 E CB 0.717 30.405 29.700 -0.020 0.000 0.954 179 E HN 0.459 nan 8.360 nan 0.000 0.439 180 T N 2.662 117.201 114.554 -0.025 0.000 2.894 180 T HA 0.310 4.660 4.350 -0.000 0.000 0.309 180 T C -2.237 172.408 174.700 -0.092 0.000 1.208 180 T CA -1.609 60.472 62.100 -0.033 0.000 1.016 180 T CB 1.368 70.239 68.868 0.006 0.000 1.192 180 T HN 0.256 nan 8.240 nan 0.000 0.491 181 P HA 0.054 nan 4.420 nan 0.000 0.216 181 P C -0.471 176.465 177.300 -0.606 0.000 1.157 181 P CA 1.303 64.187 63.100 -0.360 0.000 0.880 181 P CB 0.108 31.663 31.700 -0.242 0.000 0.791 182 F N -3.452 116.502 119.950 0.008 0.000 2.608 182 F HA 0.316 4.843 4.527 0.000 0.000 0.309 182 F C -0.147 175.658 175.800 0.009 0.000 1.103 182 F CA -1.646 56.359 58.000 0.007 0.000 0.954 182 F CB 0.704 39.709 39.000 0.007 0.000 1.267 182 F HN -0.446 nan 8.300 nan 0.000 0.444 183 Q N 1.185 121.136 119.800 0.251 0.000 3.383 183 Q HA 0.124 4.464 4.340 -0.000 0.000 0.396 183 Q C 0.863 176.923 176.000 0.101 0.000 1.054 183 Q CA 1.413 57.294 55.803 0.130 0.000 1.234 183 Q CB 0.284 29.078 28.738 0.094 0.000 1.085 183 Q HN 0.860 nan 8.270 nan 0.000 0.473 184 G N 3.692 112.536 108.800 0.074 0.000 3.079 184 G HA2 0.295 4.255 3.960 -0.000 0.000 0.233 184 G HA3 0.295 4.255 3.960 -0.000 0.000 0.233 184 G C 0.005 174.936 174.900 0.051 0.000 1.062 184 G CA -0.166 44.972 45.100 0.063 0.000 0.809 184 G HN 0.550 nan 8.290 nan 0.000 0.535 185 I N 1.602 122.198 120.570 0.043 0.000 2.468 185 I HA 0.392 4.562 4.170 -0.000 0.000 0.284 185 I C 0.736 176.868 176.117 0.026 0.000 1.038 185 I CA -1.015 60.304 61.300 0.032 0.000 1.083 185 I CB 1.850 39.861 38.000 0.018 0.000 1.223 185 I HN 0.027 nan 8.210 nan 0.000 0.443 186 G N 6.505 115.321 108.800 0.026 0.000 2.651 186 G HA2 0.390 4.350 3.960 -0.000 0.000 0.260 186 G HA3 0.390 4.350 3.960 -0.000 0.000 0.260 186 G C -2.426 172.481 174.900 0.012 0.000 1.216 186 G CA -0.846 44.266 45.100 0.020 0.000 0.913 186 G HN 0.352 nan 8.290 nan 0.000 0.535 187 P HA 0.101 nan 4.420 nan 0.000 0.269 187 P C -0.180 177.120 177.300 -0.001 0.000 1.209 187 P CA 0.118 63.220 63.100 0.004 0.000 0.776 187 P CB 0.519 32.224 31.700 0.007 0.000 0.876 188 T N 2.135 116.680 114.554 -0.014 0.000 2.761 188 T HA 0.220 4.570 4.350 -0.000 0.000 0.296 188 T C 0.083 174.764 174.700 -0.031 0.000 0.934 188 T CA -0.223 61.854 62.100 -0.038 0.000 1.091 188 T CB 0.445 69.268 68.868 -0.075 0.000 0.896 188 T HN 0.285 nan 8.240 nan 0.000 0.515 189 V N 3.260 123.169 119.914 -0.009 0.000 2.370 189 V HA 0.874 4.994 4.120 -0.000 0.000 0.283 189 V C -0.406 175.720 176.094 0.054 0.000 1.023 189 V CA -0.328 61.998 62.300 0.044 0.000 0.857 189 V CB 0.429 32.303 31.823 0.085 0.000 0.985 189 V HN 1.108 nan 8.190 nan 0.000 0.443 190 A N 4.497 127.316 122.820 -0.001 0.000 2.602 190 A HA 1.072 5.392 4.320 -0.000 0.000 0.290 190 A C -0.104 177.254 177.584 -0.377 0.000 1.114 190 A CA -0.120 51.776 52.037 -0.236 0.000 0.683 190 A CB 1.710 20.362 19.000 -0.579 0.000 1.281 190 A HN 2.052 nan 8.150 nan 0.000 0.416 191 G N -1.132 107.081 108.800 -0.980 0.000 2.341 191 G HA2 0.795 4.755 3.960 -0.000 0.000 0.299 191 G HA3 0.795 4.755 3.960 -0.000 0.000 0.299 191 G C -0.688 173.886 174.900 -0.543 0.000 1.274 191 G CA 0.701 45.438 45.100 -0.606 0.000 0.853 191 G HN 2.297 nan 8.290 nan 0.000 0.493 192 S N -1.451 114.200 115.700 -0.081 0.000 2.655 192 S HA 0.683 5.153 4.470 -0.000 0.000 0.266 192 S C -2.275 172.404 174.600 0.130 0.000 1.149 192 S CA -0.461 57.778 58.200 0.065 0.000 0.818 192 S CB 2.357 65.548 63.200 -0.016 0.000 1.130 192 S HN 0.918 nan 8.310 nan 0.000 0.476 193 D N -0.306 120.108 120.400 0.023 0.000 2.429 193 D HA 0.427 5.067 4.640 -0.000 0.000 0.255 193 D C 0.998 177.242 176.300 -0.092 0.000 1.257 193 D CA -0.019 53.973 54.000 -0.014 0.000 0.890 193 D CB 0.483 41.251 40.800 -0.053 0.000 1.267 193 D HN 0.790 nan 8.370 nan 0.000 0.521 194 G N 1.356 110.124 108.800 -0.053 0.000 2.708 194 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.210 194 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.210 194 G C 1.192 176.058 174.900 -0.056 0.000 1.141 194 G CA 0.273 45.336 45.100 -0.062 0.000 0.788 194 G HN 0.344 nan 8.290 nan 0.000 0.531 195 E N 0.343 120.515 120.200 -0.046 0.000 2.208 195 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 195 E C 1.727 178.297 176.600 -0.049 0.000 0.988 195 E CA 0.628 57.008 56.400 -0.033 0.000 0.828 195 E CB 0.095 29.789 29.700 -0.011 0.000 0.763 195 E HN 0.589 nan 8.360 nan 0.000 0.478 196 Q N -0.446 119.300 119.800 -0.091 0.000 2.201 196 Q HA 0.344 4.684 4.340 -0.000 0.000 0.236 196 Q C 1.353 177.281 176.000 -0.120 0.000 0.857 196 Q CA -0.021 55.718 55.803 -0.106 0.000 1.025 196 Q CB 0.893 29.534 28.738 -0.162 0.000 1.124 196 Q HN 0.086 nan 8.270 nan 0.000 0.473 197 A N 2.185 124.947 122.820 -0.096 0.000 2.042 197 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 197 A C 1.720 179.263 177.584 -0.069 0.000 1.167 197 A CA 1.992 53.977 52.037 -0.088 0.000 0.649 197 A CB -0.244 18.716 19.000 -0.066 0.000 0.809 197 A HN 0.536 nan 8.150 nan 0.000 0.457 198 D N -0.398 119.971 120.400 -0.052 0.000 2.355 198 D HA 0.210 4.850 4.640 -0.000 0.000 0.218 198 D C 1.669 177.958 176.300 -0.018 0.000 1.004 198 D CA 0.812 54.793 54.000 -0.032 0.000 0.880 198 D CB -0.399 40.389 40.800 -0.021 0.000 0.911 198 D HN 0.393 nan 8.370 nan 0.000 0.528 199 A N 1.250 124.052 122.820 -0.030 0.000 1.903 199 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 199 A C 1.405 179.011 177.584 0.037 0.000 1.191 199 A CA 0.930 52.966 52.037 -0.000 0.000 0.638 199 A CB -0.349 18.626 19.000 -0.041 0.000 0.823 199 A HN 0.355 nan 8.150 nan 0.000 0.451 200 I N -0.897 119.686 120.570 0.021 0.000 2.499 200 I HA 0.539 4.709 4.170 -0.000 0.000 0.288 200 I C -0.324 175.794 176.117 0.002 0.000 1.048 200 I CA -0.744 60.591 61.300 0.058 0.000 1.062 200 I CB 1.997 40.055 38.000 0.096 0.000 1.238 200 I HN 0.587 nan 8.210 nan 0.000 0.426 201 R N 3.796 124.292 120.500 -0.006 0.000 2.780 201 R HA 0.343 4.683 4.340 -0.000 0.000 0.280 201 R C -1.737 174.528 176.300 -0.058 0.000 1.016 201 R CA -1.063 55.011 56.100 -0.044 0.000 0.854 201 R CB 1.400 31.675 30.300 -0.043 0.000 1.293 201 R HN 0.539 nan 8.270 nan 0.000 0.483 202 Q N 1.246 120.989 119.800 -0.096 0.000 2.322 202 Q HA 0.093 4.433 4.340 -0.000 0.000 0.256 202 Q C -0.050 175.864 176.000 -0.144 0.000 0.960 202 Q CA -0.334 55.382 55.803 -0.146 0.000 0.934 202 Q CB 1.239 29.839 28.738 -0.230 0.000 1.200 202 Q HN 0.709 nan 8.270 nan 0.000 0.435 203 D N 4.383 124.717 120.400 -0.109 0.000 2.218 203 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 203 D C 0.269 176.497 176.300 -0.121 0.000 0.976 203 D CA 1.184 55.133 54.000 -0.084 0.000 0.853 203 D CB 0.118 40.899 40.800 -0.032 0.000 0.939 203 D HN 0.471 nan 8.370 nan 0.000 0.481 204 I N 0.846 121.291 120.570 -0.209 0.000 2.569 204 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 204 I C -0.809 175.101 176.117 -0.346 0.000 1.088 204 I CA -1.370 59.803 61.300 -0.213 0.000 1.047 204 I CB 2.244 40.134 38.000 -0.183 0.000 1.237 204 I HN -0.144 nan 8.210 nan 0.000 0.421 205 D N 2.887 123.147 120.400 -0.234 0.000 2.357 205 D HA 0.064 4.704 4.640 -0.000 0.000 0.242 205 D C 0.555 176.727 176.300 -0.213 0.000 1.153 205 D CA -0.269 53.570 54.000 -0.269 0.000 0.918 205 D CB 0.867 41.610 40.800 -0.094 0.000 1.181 205 D HN 0.476 nan 8.370 nan 0.000 0.435 206 W N 0.438 121.779 121.300 0.069 0.000 2.355 206 W HA -0.117 4.543 4.660 0.000 0.000 0.309 206 W C 1.919 178.505 176.519 0.112 0.000 1.206 206 W CA -0.297 57.117 57.345 0.114 0.000 1.284 206 W CB -0.226 29.285 29.460 0.085 0.000 1.145 206 W HN 0.365 nan 8.180 nan 0.000 0.502 207 I N 0.133 120.869 120.570 0.276 0.000 2.286 207 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 207 I C 2.149 178.336 176.117 0.117 0.000 1.115 207 I CA 1.643 63.040 61.300 0.162 0.000 1.392 207 I CB -1.897 36.166 38.000 0.105 0.000 1.065 207 I HN -0.013 nan 8.210 nan 0.000 0.418 208 T N 1.094 115.712 114.554 0.106 0.000 2.821 208 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 208 T C 1.705 176.486 174.700 0.135 0.000 1.046 208 T CA 1.106 63.257 62.100 0.084 0.000 1.139 208 T CB -0.357 68.543 68.868 0.053 0.000 0.871 208 T HN 0.229 nan 8.240 nan 0.000 0.454 209 F N 2.399 122.367 119.950 0.029 0.000 2.113 209 F HA 0.143 4.670 4.527 0.000 0.000 0.297 209 F C 2.428 178.271 175.800 0.073 0.000 1.103 209 F CA 0.683 58.712 58.000 0.047 0.000 1.248 209 F CB -0.971 38.075 39.000 0.077 0.000 0.999 209 F HN 0.135 nan 8.300 nan 0.000 0.475 210 A N -0.073 122.706 122.820 -0.068 0.000 1.986 210 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 210 A C 2.076 179.556 177.584 -0.174 0.000 1.171 210 A CA 2.004 53.929 52.037 -0.186 0.000 0.640 210 A CB -0.852 18.143 19.000 -0.007 0.000 0.811 210 A HN 0.651 nan 8.150 nan 0.000 0.451 211 Q N -1.923 117.824 119.800 -0.088 0.000 2.425 211 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 211 Q C 0.159 176.113 176.000 -0.076 0.000 0.933 211 Q CA 0.605 56.370 55.803 -0.064 0.000 0.939 211 Q CB 0.142 28.869 28.738 -0.018 0.000 1.044 211 Q HN 0.645 nan 8.270 nan 0.000 0.513 212 N N -0.478 118.153 118.700 -0.114 0.000 2.664 212 N HA 0.163 4.903 4.740 -0.000 0.000 0.287 212 N C -2.400 173.016 175.510 -0.157 0.000 1.869 212 N CA -1.324 51.679 53.050 -0.077 0.000 0.832 212 N CB 0.888 39.382 38.487 0.011 0.000 1.293 212 N HN -0.173 nan 8.380 nan 0.000 0.498 213 P HA -0.177 nan 4.420 nan 0.000 0.216 213 P C 1.135 178.383 177.300 -0.087 0.000 1.150 213 P CA 1.289 64.122 63.100 -0.444 0.000 0.843 213 P CB 0.181 31.683 31.700 -0.331 0.000 0.787 214 S N -1.403 114.277 115.700 -0.034 0.000 2.419 214 S HA -0.006 4.464 4.470 -0.000 0.000 0.233 214 S C 1.494 176.144 174.600 0.082 0.000 1.016 214 S CA 0.832 59.049 58.200 0.028 0.000 0.974 214 S CB -1.503 61.703 63.200 0.009 0.000 0.786 214 S HN 0.212 nan 8.310 nan 0.000 0.492 215 G N 2.057 110.923 108.800 0.110 0.000 2.494 215 G HA2 0.497 4.457 3.960 -0.000 0.000 0.270 215 G HA3 0.497 4.457 3.960 -0.000 0.000 0.270 215 G C -2.822 172.215 174.900 0.228 0.000 1.423 215 G CA -1.669 43.516 45.100 0.142 0.000 1.055 215 G HN 0.226 nan 8.290 nan 0.000 0.536 216 P HA 0.138 nan 4.420 nan 0.000 0.263 216 P C -0.034 177.248 177.300 -0.031 0.000 1.195 216 P CA -0.020 63.138 63.100 0.096 0.000 0.762 216 P CB 0.524 32.258 31.700 0.057 0.000 0.799 217 R N 5.165 125.528 120.500 -0.229 0.000 2.531 217 R HA 0.341 4.681 4.340 -0.000 0.000 0.273 217 R C -2.467 173.433 176.300 -0.666 0.000 1.070 217 R CA -1.637 53.952 56.100 -0.853 0.000 1.112 217 R CB 0.039 29.988 30.300 -0.585 0.000 1.049 217 R HN 0.271 nan 8.270 nan 0.000 0.508 218 P HA 0.290 nan 4.420 nan 0.000 0.276 218 P C -1.229 175.665 177.300 -0.677 0.000 1.244 218 P CA -0.091 62.624 63.100 -0.643 0.000 0.801 218 P CB 0.504 31.653 31.700 -0.917 0.000 1.006 219 F N -1.501 118.314 119.950 -0.225 0.000 2.713 219 F HA 0.300 4.827 4.527 0.000 0.000 0.311 219 F C -0.400 175.333 175.800 -0.111 0.000 1.141 219 F CA -1.016 56.908 58.000 -0.126 0.000 0.939 219 F CB 1.283 40.238 39.000 -0.075 0.000 1.325 219 F HN 0.046 nan 8.300 nan 0.000 0.453 220 V N 1.041 121.050 119.914 0.159 0.000 2.583 220 V HA 0.711 4.831 4.120 -0.000 0.000 0.287 220 V C -0.507 175.648 176.094 0.102 0.000 1.051 220 V CA -0.519 61.805 62.300 0.040 0.000 1.010 220 V CB 0.992 32.755 31.823 -0.101 0.000 0.988 220 V HN 0.634 nan 8.190 nan 0.000 0.478 221 R N 4.670 125.214 120.500 0.073 0.000 2.750 221 R HA 0.677 5.017 4.340 -0.000 0.000 0.281 221 R C -1.243 175.124 176.300 0.112 0.000 0.972 221 R CA -0.819 55.333 56.100 0.086 0.000 0.912 221 R CB 2.199 32.528 30.300 0.049 0.000 1.187 221 R HN 0.826 nan 8.270 nan 0.000 0.464 222 L N 1.902 123.197 121.223 0.120 0.000 2.439 222 L HA 0.403 4.743 4.340 -0.000 0.000 0.270 222 L C -0.839 176.089 176.870 0.096 0.000 0.972 222 L CA -0.434 54.485 54.840 0.132 0.000 0.836 222 L CB 2.148 44.314 42.059 0.178 0.000 1.255 222 L HN 0.520 nan 8.230 nan 0.000 0.404 223 E N 4.411 124.668 120.200 0.095 0.000 1.924 223 E HA 0.205 4.555 4.350 -0.000 0.000 0.261 223 E C 1.205 177.879 176.600 0.122 0.000 1.088 223 E CA 0.111 56.567 56.400 0.093 0.000 0.909 223 E CB 1.085 30.832 29.700 0.078 0.000 1.112 223 E HN 0.884 nan 8.360 nan 0.000 0.425 224 G N 4.575 113.448 108.800 0.121 0.000 2.719 224 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 224 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 224 G C -0.856 174.159 174.900 0.192 0.000 1.234 224 G CA 0.673 45.859 45.100 0.143 0.000 0.788 224 G HN 0.402 nan 8.290 nan 0.000 0.619 225 P HA -0.160 nan 4.420 nan 0.000 0.215 225 P C 2.291 179.760 177.300 0.281 0.000 1.163 225 P CA 2.461 65.688 63.100 0.211 0.000 0.894 225 P CB -0.313 31.475 31.700 0.147 0.000 0.791 226 A N -0.857 122.090 122.820 0.212 0.000 1.892 226 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 226 A C 2.357 180.109 177.584 0.280 0.000 1.188 226 A CA 2.273 54.435 52.037 0.209 0.000 0.631 226 A CB -1.777 17.302 19.000 0.132 0.000 0.822 226 A HN 0.061 nan 8.150 nan 0.000 0.447 227 V N -1.328 118.756 119.914 0.283 0.000 2.343 227 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 227 V C 2.254 178.582 176.094 0.391 0.000 1.051 227 V CA 2.049 64.566 62.300 0.363 0.000 1.036 227 V CB -1.008 31.005 31.823 0.317 0.000 0.654 227 V HN 0.614 nan 8.190 nan 0.000 0.451 228 F N 1.523 121.596 119.950 0.204 0.000 2.069 228 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 228 F C 2.700 178.599 175.800 0.165 0.000 1.113 228 F CA 2.438 60.522 58.000 0.139 0.000 1.214 228 F CB -0.403 38.665 39.000 0.114 0.000 0.978 228 F HN -0.036 nan 8.300 nan 0.000 0.474 229 R N -0.768 119.937 120.500 0.342 0.000 2.103 229 R HA -0.265 4.075 4.340 -0.000 0.000 0.242 229 R C 2.248 178.728 176.300 0.299 0.000 1.142 229 R CA 2.192 58.513 56.100 0.368 0.000 0.960 229 R CB -1.100 29.405 30.300 0.341 0.000 0.858 229 R HN 0.558 nan 8.270 nan 0.000 0.439 230 W N 0.686 122.035 121.300 0.080 0.000 2.348 230 W HA -0.106 4.554 4.660 -0.000 0.000 0.324 230 W C 2.206 178.677 176.519 -0.080 0.000 1.209 230 W CA 2.256 59.622 57.345 0.034 0.000 1.275 230 W CB -0.919 28.575 29.460 0.057 0.000 1.175 230 W HN 0.207 nan 8.180 nan 0.000 0.461 231 A N 0.826 123.426 122.820 -0.366 0.000 1.883 231 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 231 A C 2.123 179.233 177.584 -0.790 0.000 1.186 231 A CA 3.015 54.520 52.037 -0.886 0.000 0.624 231 A CB -1.688 16.830 19.000 -0.804 0.000 0.822 231 A HN 0.554 nan 8.150 nan 0.000 0.444 232 A N -1.482 120.894 122.820 -0.741 0.000 1.940 232 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 232 A C 1.858 178.894 177.584 -0.913 0.000 1.176 232 A CA 1.710 53.178 52.037 -0.949 0.000 0.631 232 A CB -0.656 17.397 19.000 -1.579 0.000 0.814 232 A HN 0.537 nan 8.150 nan 0.000 0.446 233 F N -1.394 118.305 119.950 -0.418 0.000 2.717 233 F HA 0.218 4.745 4.527 -0.000 0.000 0.295 233 F C 2.062 177.671 175.800 -0.318 0.000 1.117 233 F CA 0.797 58.617 58.000 -0.299 0.000 1.361 233 F CB 0.361 39.241 39.000 -0.201 0.000 1.112 233 F HN 0.034 nan 8.300 nan 0.000 0.594 234 K N -0.831 119.378 120.400 -0.318 0.000 2.367 234 K HA 0.144 4.464 4.320 -0.000 0.000 0.195 234 K C 1.649 177.948 176.600 -0.501 0.000 1.060 234 K CA 0.077 56.134 56.287 -0.383 0.000 1.022 234 K CB 0.229 32.472 32.500 -0.429 0.000 0.894 234 K HN 0.046 nan 8.250 nan 0.000 0.540 235 M N 0.298 119.541 119.600 -0.596 0.000 2.476 235 M HA 0.020 4.500 4.480 -0.000 0.000 0.262 235 M C 1.987 178.096 176.300 -0.319 0.000 1.079 235 M CA 1.050 56.040 55.300 -0.516 0.000 1.104 235 M CB -0.987 31.277 32.600 -0.561 0.000 1.409 235 M HN 0.241 nan 8.290 nan 0.000 0.467 236 G N 0.345 108.975 108.800 -0.284 0.000 2.418 236 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 236 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 236 G C 1.234 176.019 174.900 -0.192 0.000 1.158 236 G CA 0.826 45.795 45.100 -0.218 0.000 0.771 236 G HN 0.321 nan 8.290 nan 0.000 0.545 237 D N 0.010 120.293 120.400 -0.195 0.000 2.144 237 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 237 D C 2.934 179.137 176.300 -0.162 0.000 0.984 237 D CA 1.441 55.347 54.000 -0.157 0.000 0.834 237 D CB -0.248 40.466 40.800 -0.144 0.000 0.955 237 D HN 0.320 nan 8.370 nan 0.000 0.465 238 V N -1.748 118.024 119.914 -0.237 0.000 2.548 238 V HA 0.083 4.203 4.120 -0.000 0.000 0.249 238 V C 2.175 178.202 176.094 -0.111 0.000 1.055 238 V CA 1.802 63.976 62.300 -0.210 0.000 1.065 238 V CB -1.024 30.544 31.823 -0.426 0.000 0.681 238 V HN 0.110 nan 8.190 nan 0.000 0.462 239 G N 0.093 108.819 108.800 -0.124 0.000 2.422 239 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 239 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 239 G C 1.783 176.628 174.900 -0.091 0.000 1.146 239 G CA 0.814 45.861 45.100 -0.090 0.000 0.769 239 G HN 0.506 nan 8.290 nan 0.000 0.547 240 R N -0.143 120.296 120.500 -0.103 0.000 2.092 240 R HA 0.057 4.397 4.340 -0.000 0.000 0.231 240 R C 2.797 179.066 176.300 -0.052 0.000 1.119 240 R CA 0.776 56.827 56.100 -0.082 0.000 0.970 240 R CB -0.191 30.059 30.300 -0.084 0.000 0.864 240 R HN 0.261 nan 8.270 nan 0.000 0.440 241 R N 0.092 120.566 120.500 -0.043 0.000 2.115 241 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 241 R C 2.255 178.553 176.300 -0.004 0.000 1.111 241 R CA 1.218 57.308 56.100 -0.016 0.000 0.976 241 R CB -0.279 30.022 30.300 0.001 0.000 0.870 241 R HN 0.188 nan 8.270 nan 0.000 0.445 242 A N 1.471 124.289 122.820 -0.002 0.000 1.858 242 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 242 A C 2.238 179.822 177.584 0.001 0.000 1.190 242 A CA 1.354 53.398 52.037 0.011 0.000 0.617 242 A CB -0.445 18.571 19.000 0.027 0.000 0.827 242 A HN 0.154 nan 8.150 nan 0.000 0.443 243 M N -0.707 118.884 119.600 -0.015 0.000 2.149 243 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 243 M C 1.972 178.262 176.300 -0.018 0.000 1.064 243 M CA 1.859 57.147 55.300 -0.020 0.000 1.102 243 M CB -0.593 31.983 32.600 -0.041 0.000 1.369 243 M HN 0.509 nan 8.290 nan 0.000 0.408 244 D N 0.525 120.913 120.400 -0.020 0.000 2.097 244 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 244 D C 1.913 178.207 176.300 -0.009 0.000 0.984 244 D CA 1.606 55.596 54.000 -0.016 0.000 0.826 244 D CB 0.231 41.021 40.800 -0.017 0.000 0.973 244 D HN 0.320 nan 8.370 nan 0.000 0.460 245 A N 0.798 123.616 122.820 -0.003 0.000 1.969 245 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 245 A C 2.246 179.830 177.584 0.001 0.000 1.169 245 A CA 1.789 53.827 52.037 0.002 0.000 0.635 245 A CB -0.454 18.550 19.000 0.008 0.000 0.810 245 A HN 0.307 nan 8.150 nan 0.000 0.445 246 A N -1.492 121.329 122.820 0.001 0.000 2.167 246 A HA 0.400 4.720 4.320 -0.000 0.000 0.214 246 A C 1.705 179.286 177.584 -0.005 0.000 1.151 246 A CA 1.157 53.195 52.037 0.002 0.000 0.735 246 A CB -0.953 18.050 19.000 0.006 0.000 0.802 246 A HN 1.921 nan 8.150 nan 0.000 0.467 247 G N -0.733 108.061 108.800 -0.010 0.000 2.289 247 G HA2 0.012 3.972 3.960 -0.000 0.000 0.280 247 G HA3 0.012 3.972 3.960 -0.000 0.000 0.280 247 G C 0.011 174.900 174.900 -0.018 0.000 1.089 247 G CA 0.537 45.628 45.100 -0.015 0.000 0.939 247 G HN 1.759 nan 8.290 nan 0.000 0.499 248 V N -4.040 115.863 119.914 -0.018 0.000 3.114 248 V HA 0.862 4.982 4.120 -0.000 0.000 0.308 248 V C 0.128 176.207 176.094 -0.027 0.000 1.168 248 V CA -1.962 60.326 62.300 -0.020 0.000 1.015 248 V CB 1.847 33.661 31.823 -0.015 0.000 1.050 248 V HN 0.377 nan 8.190 nan 0.000 0.433 249 R N 1.720 122.203 120.500 -0.028 0.000 2.486 249 R HA 0.429 4.769 4.340 -0.000 0.000 0.286 249 R C -2.001 174.273 176.300 -0.043 0.000 0.999 249 R CA -1.730 54.349 56.100 -0.035 0.000 0.993 249 R CB 1.865 32.147 30.300 -0.031 0.000 1.084 249 R HN 0.505 nan 8.270 nan 0.000 0.487 250 P HA -0.233 nan 4.420 nan 0.000 0.216 250 P C 0.567 177.830 177.300 -0.063 0.000 1.154 250 P CA 1.471 64.525 63.100 -0.077 0.000 0.865 250 P CB 0.086 31.733 31.700 -0.088 0.000 0.789 251 D N -1.023 119.349 120.400 -0.047 0.000 2.358 251 D HA -0.140 4.500 4.640 -0.000 0.000 0.241 251 D C 1.237 177.522 176.300 -0.025 0.000 1.094 251 D CA 0.686 54.665 54.000 -0.035 0.000 0.907 251 D CB -0.405 40.377 40.800 -0.030 0.000 0.893 251 D HN 0.327 nan 8.370 nan 0.000 0.528 252 Q N -0.129 119.655 119.800 -0.026 0.000 2.350 252 Q HA 0.159 4.499 4.340 -0.000 0.000 0.225 252 Q C 0.772 176.768 176.000 -0.007 0.000 0.878 252 Q CA -0.356 55.438 55.803 -0.015 0.000 0.935 252 Q CB 0.819 29.548 28.738 -0.016 0.000 1.099 252 Q HN 0.424 nan 8.270 nan 0.000 0.527 253 I N -0.500 120.062 120.570 -0.013 0.000 2.556 253 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 253 I C 0.240 176.367 176.117 0.017 0.000 1.114 253 I CA 0.355 61.657 61.300 0.004 0.000 1.418 253 I CB 0.821 38.817 38.000 -0.007 0.000 1.394 253 I HN -0.092 nan 8.210 nan 0.000 0.552 254 D N 4.760 125.179 120.400 0.032 0.000 2.277 254 D HA 0.042 4.682 4.640 -0.000 0.000 0.209 254 D C 0.488 176.821 176.300 0.055 0.000 0.970 254 D CA 0.955 54.977 54.000 0.035 0.000 0.874 254 D CB 0.670 41.488 40.800 0.031 0.000 0.982 254 D HN 0.441 nan 8.370 nan 0.000 0.504 255 V N 0.437 120.397 119.914 0.078 0.000 2.638 255 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 255 V C -1.782 174.426 176.094 0.189 0.000 1.052 255 V CA -0.949 61.414 62.300 0.106 0.000 0.885 255 V CB 2.223 34.090 31.823 0.072 0.000 0.999 255 V HN -0.127 nan 8.190 nan 0.000 0.424 256 F N 6.817 126.771 119.950 0.007 0.000 2.420 256 F HA 0.797 5.324 4.527 -0.000 0.000 0.342 256 F C -0.395 175.414 175.800 0.014 0.000 1.113 256 F CA -1.179 56.827 58.000 0.010 0.000 1.059 256 F CB 1.978 40.979 39.000 0.001 0.000 1.128 256 F HN 0.364 nan 8.300 nan 0.000 0.475 257 V N 7.989 127.831 119.914 -0.120 0.000 2.383 257 V HA 0.287 4.407 4.120 -0.000 0.000 0.261 257 V C -2.381 173.477 176.094 -0.393 0.000 0.987 257 V CA -1.479 60.652 62.300 -0.282 0.000 0.853 257 V CB 0.535 32.311 31.823 -0.079 0.000 1.095 257 V HN 0.603 nan 8.190 nan 0.000 0.461 258 P HA 0.148 nan 4.420 nan 0.000 0.274 258 P C -0.155 177.060 177.300 -0.141 0.000 1.256 258 P CA -0.290 62.586 63.100 -0.372 0.000 0.795 258 P CB 0.475 31.894 31.700 -0.469 0.000 1.038 259 H N 2.155 121.159 119.070 -0.110 0.000 2.975 259 H HA -0.001 4.555 4.556 -0.000 0.000 0.303 259 H C 0.092 175.283 175.328 -0.228 0.000 1.023 259 H CA 0.280 56.152 56.048 -0.292 0.000 1.473 259 H CB 0.421 29.753 29.762 -0.716 0.000 1.498 259 H HN 0.247 nan 8.280 nan 0.000 0.549 260 Q N 4.898 124.441 119.800 -0.427 0.000 2.903 260 Q HA 0.068 4.408 4.340 -0.000 0.000 0.243 260 Q C 0.719 176.679 176.000 -0.066 0.000 1.366 260 Q CA 0.269 55.946 55.803 -0.209 0.000 0.898 260 Q CB 0.028 28.633 28.738 -0.220 0.000 1.718 260 Q HN 0.659 nan 8.270 nan 0.000 0.557 261 A N 2.290 125.185 122.820 0.125 0.000 1.920 261 A HA 0.079 4.399 4.320 -0.000 0.000 0.209 261 A C 0.793 178.452 177.584 0.125 0.000 1.229 261 A CA 0.730 52.888 52.037 0.201 0.000 0.671 261 A CB 0.393 19.568 19.000 0.291 0.000 0.886 261 A HN 0.575 nan 8.150 nan 0.000 0.461 262 N N -2.239 116.546 118.700 0.142 0.000 2.431 262 N HA 0.272 5.012 4.740 -0.000 0.000 0.275 262 N C 0.344 175.882 175.510 0.047 0.000 1.091 262 N CA 0.185 53.285 53.050 0.082 0.000 0.922 262 N CB 1.332 39.906 38.487 0.145 0.000 1.666 262 N HN -0.081 nan 8.380 nan 0.000 0.484 263 S N 1.880 117.562 115.700 -0.031 0.000 2.354 263 S HA -0.198 4.272 4.470 -0.000 0.000 0.219 263 S C 1.659 176.245 174.600 -0.023 0.000 1.035 263 S CA 1.316 59.479 58.200 -0.061 0.000 1.037 263 S CB -0.398 62.710 63.200 -0.153 0.000 0.956 263 S HN 0.669 nan 8.310 nan 0.000 0.428 264 R N 0.853 121.342 120.500 -0.018 0.000 2.119 264 R HA -0.137 4.203 4.340 -0.000 0.000 0.246 264 R C 2.200 178.563 176.300 0.107 0.000 1.146 264 R CA 1.690 57.817 56.100 0.044 0.000 0.962 264 R CB -0.499 29.832 30.300 0.052 0.000 0.863 264 R HN 0.421 nan 8.270 nan 0.000 0.442 265 I N 0.494 121.150 120.570 0.143 0.000 2.179 265 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 265 I C 1.752 177.832 176.117 -0.063 0.000 1.088 265 I CA 1.802 63.097 61.300 -0.009 0.000 1.357 265 I CB -0.499 37.511 38.000 0.016 0.000 1.051 265 I HN 0.385 nan 8.210 nan 0.000 0.409 266 N N 0.353 119.061 118.700 0.014 0.000 2.244 266 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 266 N C 1.602 177.137 175.510 0.040 0.000 1.016 266 N CA 0.770 53.835 53.050 0.026 0.000 0.866 266 N CB 0.013 38.496 38.487 -0.007 0.000 0.980 266 N HN 0.412 nan 8.380 nan 0.000 0.430 267 E N 0.910 121.116 120.200 0.010 0.000 2.153 267 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 267 E C 1.854 178.448 176.600 -0.009 0.000 0.988 267 E CA 0.647 57.052 56.400 0.009 0.000 0.811 267 E CB -0.024 29.671 29.700 -0.008 0.000 0.746 267 E HN 0.417 nan 8.360 nan 0.000 0.466 268 L N 0.527 121.717 121.223 -0.053 0.000 2.109 268 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 268 L C 2.379 179.173 176.870 -0.127 0.000 1.086 268 L CA 0.639 55.406 54.840 -0.121 0.000 0.760 268 L CB -0.191 41.723 42.059 -0.242 0.000 0.910 268 L HN 0.143 nan 8.230 nan 0.000 0.437 269 L N -1.127 120.045 121.223 -0.085 0.000 2.093 269 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 269 L C 2.490 179.349 176.870 -0.019 0.000 1.085 269 L CA 0.644 55.456 54.840 -0.048 0.000 0.755 269 L CB -0.558 41.561 42.059 0.101 0.000 0.904 269 L HN 0.065 nan 8.230 nan 0.000 0.435 270 V N 0.005 119.980 119.914 0.102 0.000 2.392 270 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 270 V C 2.458 178.524 176.094 -0.047 0.000 1.059 270 V CA 1.783 64.119 62.300 0.060 0.000 1.051 270 V CB -0.637 31.266 31.823 0.133 0.000 0.658 270 V HN 0.443 nan 8.190 nan 0.000 0.455 271 K N 0.252 120.626 120.400 -0.044 0.000 2.031 271 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 271 K C 2.222 178.772 176.600 -0.084 0.000 1.049 271 K CA 1.314 57.567 56.287 -0.057 0.000 0.939 271 K CB -0.422 32.049 32.500 -0.049 0.000 0.717 271 K HN 0.382 nan 8.250 nan 0.000 0.438 272 N N 1.240 119.875 118.700 -0.108 0.000 2.289 272 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 272 N C 1.534 176.961 175.510 -0.139 0.000 1.016 272 N CA 1.038 54.015 53.050 -0.121 0.000 0.872 272 N CB 0.099 38.495 38.487 -0.151 0.000 0.973 272 N HN 0.025 nan 8.380 nan 0.000 0.433 273 L N 1.065 122.179 121.223 -0.182 0.000 2.270 273 L HA 0.135 4.475 4.340 -0.000 0.000 0.210 273 L C 0.416 177.183 176.870 -0.172 0.000 1.104 273 L CA 0.822 55.526 54.840 -0.227 0.000 0.804 273 L CB -0.740 41.076 42.059 -0.404 0.000 0.937 273 L HN 0.211 nan 8.230 nan 0.000 0.450 274 Q N 0.265 119.985 119.800 -0.133 0.000 2.457 274 Q HA -0.197 4.143 4.340 -0.000 0.000 0.333 274 Q C -0.769 175.174 176.000 -0.095 0.000 1.448 274 Q CA 0.176 55.923 55.803 -0.094 0.000 0.891 274 Q CB -1.608 27.084 28.738 -0.077 0.000 1.142 274 Q HN 0.342 nan 8.270 nan 0.000 0.375 275 L N 0.114 121.277 121.223 -0.099 0.000 2.416 275 L HA 0.469 4.809 4.340 -0.000 0.000 0.262 275 L C 1.049 177.893 176.870 -0.043 0.000 1.093 275 L CA -0.939 53.852 54.840 -0.082 0.000 0.801 275 L CB 0.561 42.563 42.059 -0.094 0.000 1.191 275 L HN 0.221 nan 8.230 nan 0.000 0.459 276 R N 1.274 121.755 120.500 -0.031 0.000 2.537 276 R HA -0.045 4.295 4.340 -0.000 0.000 0.281 276 R C -1.588 174.707 176.300 -0.009 0.000 0.988 276 R CA -1.064 55.026 56.100 -0.017 0.000 1.077 276 R CB -0.055 30.239 30.300 -0.010 0.000 0.932 276 R HN 0.380 nan 8.270 nan 0.000 0.409 277 P HA -0.228 nan 4.420 nan 0.000 0.217 277 P C 0.554 177.858 177.300 0.007 0.000 1.148 277 P CA 1.476 64.575 63.100 -0.001 0.000 0.834 277 P CB 0.089 31.788 31.700 -0.002 0.000 0.783 278 D N -1.070 119.334 120.400 0.007 0.000 2.349 278 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 278 D C 0.542 176.853 176.300 0.019 0.000 1.029 278 D CA 0.002 54.008 54.000 0.011 0.000 0.879 278 D CB -0.813 39.992 40.800 0.008 0.000 0.906 278 D HN 0.030 nan 8.370 nan 0.000 0.528 279 A N 1.267 124.099 122.820 0.021 0.000 2.524 279 A HA 0.366 4.686 4.320 -0.000 0.000 0.250 279 A C 0.685 178.301 177.584 0.053 0.000 1.078 279 A CA -0.328 51.731 52.037 0.036 0.000 0.761 279 A CB 0.246 19.265 19.000 0.031 0.000 1.012 279 A HN 0.336 nan 8.150 nan 0.000 0.500 280 V N 2.204 122.153 119.914 0.058 0.000 2.546 280 V HA 0.684 4.804 4.120 -0.000 0.000 0.284 280 V C -0.095 176.048 176.094 0.081 0.000 1.050 280 V CA -0.510 61.823 62.300 0.055 0.000 0.981 280 V CB 1.037 32.882 31.823 0.036 0.000 0.990 280 V HN 0.610 nan 8.190 nan 0.000 0.474 281 V N 4.602 124.552 119.914 0.060 0.000 2.540 281 V HA 0.724 4.844 4.120 -0.000 0.000 0.302 281 V C 0.763 176.834 176.094 -0.040 0.000 1.035 281 V CA -0.332 61.990 62.300 0.037 0.000 0.873 281 V CB 1.449 33.319 31.823 0.079 0.000 0.992 281 V HN 1.386 nan 8.190 nan 0.000 0.428 282 A N 3.152 125.909 122.820 -0.105 0.000 2.561 282 A HA 0.164 4.484 4.320 -0.000 0.000 0.251 282 A C 0.699 178.216 177.584 -0.112 0.000 1.062 282 A CA 0.527 52.495 52.037 -0.114 0.000 0.761 282 A CB -0.521 18.381 19.000 -0.162 0.000 0.986 282 A HN 0.945 nan 8.150 nan 0.000 0.510 283 N N 1.313 119.967 118.700 -0.077 0.000 2.291 283 N HA 0.035 4.775 4.740 -0.000 0.000 0.244 283 N C 0.688 176.156 175.510 -0.070 0.000 1.216 283 N CA 0.221 53.229 53.050 -0.069 0.000 0.879 283 N CB 0.301 38.761 38.487 -0.045 0.000 1.167 283 N HN 0.668 nan 8.380 nan 0.000 0.515 284 D N 0.171 120.526 120.400 -0.075 0.000 2.315 284 D HA -0.152 4.488 4.640 -0.000 0.000 0.211 284 D C 1.681 177.944 176.300 -0.062 0.000 0.977 284 D CA 0.685 54.647 54.000 -0.063 0.000 0.894 284 D CB -0.064 40.691 40.800 -0.074 0.000 0.910 284 D HN 0.543 nan 8.370 nan 0.000 0.490 285 I N -0.011 120.513 120.570 -0.077 0.000 2.335 285 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 285 I C 2.092 178.178 176.117 -0.052 0.000 1.129 285 I CA 1.273 62.537 61.300 -0.061 0.000 1.402 285 I CB -0.155 37.807 38.000 -0.063 0.000 1.069 285 I HN 0.116 nan 8.210 nan 0.000 0.424 286 E N 0.310 120.453 120.200 -0.095 0.000 2.086 286 E HA -0.331 4.019 4.350 -0.000 0.000 0.205 286 E C 0.999 177.447 176.600 -0.254 0.000 1.027 286 E CA 2.106 58.392 56.400 -0.190 0.000 0.830 286 E CB -0.174 29.324 29.700 -0.336 0.000 0.751 286 E HN 0.711 nan 8.360 nan 0.000 0.456 287 H N -2.198 116.879 119.070 0.012 0.000 2.486 287 H HA 0.154 4.710 4.556 0.000 0.000 0.284 287 H C 0.578 175.907 175.328 0.001 0.000 1.103 287 H CA 0.509 56.557 56.048 0.000 0.000 1.089 287 H CB 0.909 30.662 29.762 -0.016 0.000 1.603 287 H HN 0.186 nan 8.280 nan 0.000 0.557 288 T N -3.508 111.101 114.554 0.091 0.000 3.073 288 T HA 0.346 4.696 4.350 -0.000 0.000 0.264 288 T C 1.185 175.929 174.700 0.073 0.000 0.893 288 T CA 0.444 62.587 62.100 0.071 0.000 0.863 288 T CB 0.401 69.285 68.868 0.028 0.000 1.247 288 T HN 0.463 nan 8.240 nan 0.000 0.546 289 G N 2.308 111.138 108.800 0.051 0.000 2.601 289 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.252 289 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.252 289 G C -0.523 174.394 174.900 0.028 0.000 1.294 289 G CA -0.123 45.007 45.100 0.050 0.000 0.912 289 G HN 0.798 nan 8.290 nan 0.000 0.574 290 N N 1.239 119.963 118.700 0.041 0.000 2.437 290 N HA 0.425 5.165 4.740 -0.000 0.000 0.243 290 N C 1.151 176.784 175.510 0.206 0.000 1.041 290 N CA 0.588 53.688 53.050 0.084 0.000 0.940 290 N CB 0.479 38.999 38.487 0.056 0.000 1.133 290 N HN 0.971 nan 8.380 nan 0.000 0.506 291 T N 0.480 115.101 114.554 0.111 0.000 3.264 291 T HA 0.163 4.513 4.350 -0.000 0.000 0.257 291 T C 0.999 175.784 174.700 0.141 0.000 0.976 291 T CA -0.091 62.083 62.100 0.123 0.000 0.908 291 T CB -0.347 68.547 68.868 0.043 0.000 1.082 291 T HN 0.418 nan 8.240 nan 0.000 0.567 292 S N 1.997 117.860 115.700 0.272 0.000 4.106 292 S HA -0.414 4.056 4.470 -0.000 0.000 0.541 292 S C 2.099 176.872 174.600 0.289 0.000 1.846 292 S CA 2.067 60.462 58.200 0.325 0.000 4.137 292 S CB -1.602 61.697 63.200 0.165 0.000 0.892 292 S HN 1.503 nan 8.310 nan 0.000 0.535 293 A N 0.789 123.717 122.820 0.179 0.000 2.042 293 A HA 0.153 4.473 4.320 -0.000 0.000 0.222 293 A C 2.324 179.974 177.584 0.111 0.000 1.167 293 A CA 2.721 54.860 52.037 0.170 0.000 0.649 293 A CB -1.207 17.871 19.000 0.131 0.000 0.809 293 A HN 1.690 nan 8.150 nan 0.000 0.457 294 A N -1.305 121.540 122.820 0.042 0.000 2.275 294 A HA 0.326 4.646 4.320 -0.000 0.000 0.212 294 A C 1.995 179.488 177.584 -0.152 0.000 1.201 294 A CA 1.105 53.112 52.037 -0.049 0.000 0.843 294 A CB -0.539 18.457 19.000 -0.007 0.000 0.873 294 A HN 0.469 nan 8.150 nan 0.000 0.492 295 S N 0.960 116.558 115.700 -0.170 0.000 2.378 295 S HA -0.228 4.242 4.470 -0.000 0.000 0.221 295 S C 2.039 176.424 174.600 -0.358 0.000 1.037 295 S CA 2.052 60.048 58.200 -0.340 0.000 1.069 295 S CB -0.511 62.203 63.200 -0.809 0.000 1.006 295 S HN 0.982 nan 8.310 nan 0.000 0.423 296 I N 1.808 122.156 120.570 -0.370 0.000 2.226 296 I HA 0.036 4.206 4.170 -0.000 0.000 0.245 296 I C -1.176 174.680 176.117 -0.434 0.000 1.100 296 I CA 1.274 62.372 61.300 -0.336 0.000 1.374 296 I CB -1.701 36.195 38.000 -0.174 0.000 1.057 296 I HN 0.232 nan 8.210 nan 0.000 0.413 297 P HA -0.139 nan 4.420 nan 0.000 0.215 297 P C 2.182 179.312 177.300 -0.283 0.000 1.153 297 P CA 1.634 64.358 63.100 -0.627 0.000 0.853 297 P CB -0.082 31.169 31.700 -0.748 0.000 0.788 298 L N -0.965 120.116 121.223 -0.236 0.000 2.027 298 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 298 L C 2.486 179.282 176.870 -0.123 0.000 1.074 298 L CA 1.580 56.337 54.840 -0.139 0.000 0.745 298 L CB -1.172 40.817 42.059 -0.116 0.000 0.898 298 L HN -0.064 nan 8.230 nan 0.000 0.433 299 A N -0.504 122.223 122.820 -0.155 0.000 2.024 299 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 299 A C 2.265 179.790 177.584 -0.098 0.000 1.164 299 A CA 1.838 53.798 52.037 -0.129 0.000 0.643 299 A CB -0.474 18.427 19.000 -0.165 0.000 0.806 299 A HN 0.393 nan 8.150 nan 0.000 0.451 300 M N -0.995 118.541 119.600 -0.105 0.000 2.156 300 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 300 M C 2.598 178.874 176.300 -0.040 0.000 1.067 300 M CA 1.254 56.517 55.300 -0.061 0.000 1.131 300 M CB -0.384 32.182 32.600 -0.057 0.000 1.368 300 M HN 0.466 nan 8.290 nan 0.000 0.416 301 A N 0.203 122.995 122.820 -0.048 0.000 1.883 301 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 301 A C 2.115 179.686 177.584 -0.021 0.000 1.186 301 A CA 1.906 53.927 52.037 -0.026 0.000 0.624 301 A CB -0.801 18.183 19.000 -0.027 0.000 0.822 301 A HN 0.503 nan 8.150 nan 0.000 0.444 302 E N -0.206 119.976 120.200 -0.030 0.000 2.051 302 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 302 E C 1.951 178.542 176.600 -0.014 0.000 0.991 302 E CA 1.408 57.796 56.400 -0.021 0.000 0.799 302 E CB -0.293 29.392 29.700 -0.025 0.000 0.748 302 E HN 0.365 nan 8.360 nan 0.000 0.449 303 L N 0.976 122.187 121.223 -0.020 0.000 2.012 303 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 303 L C 2.638 179.507 176.870 -0.002 0.000 1.073 303 L CA 1.359 56.193 54.840 -0.011 0.000 0.748 303 L CB -0.851 41.200 42.059 -0.013 0.000 0.891 303 L HN 0.192 nan 8.230 nan 0.000 0.431 304 L N -1.279 119.943 121.223 -0.002 0.000 1.994 304 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 304 L C 2.586 179.459 176.870 0.005 0.000 1.071 304 L CA 1.910 56.753 54.840 0.005 0.000 0.745 304 L CB -1.009 41.054 42.059 0.007 0.000 0.892 304 L HN 0.480 nan 8.230 nan 0.000 0.431 305 T N -3.998 110.557 114.554 0.002 0.000 2.833 305 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 305 T C 1.720 176.422 174.700 0.003 0.000 1.054 305 T CA 1.550 63.651 62.100 0.003 0.000 1.135 305 T CB -0.830 68.038 68.868 0.001 0.000 0.869 305 T HN 0.468 nan 8.240 nan 0.000 0.466 306 T N -2.031 112.525 114.554 0.003 0.000 3.113 306 T HA 0.409 4.759 4.350 -0.000 0.000 0.256 306 T C 1.973 176.677 174.700 0.006 0.000 1.131 306 T CA 0.732 62.835 62.100 0.005 0.000 1.074 306 T CB -0.614 68.257 68.868 0.006 0.000 0.944 306 T HN 1.017 nan 8.240 nan 0.000 0.516 307 G N 0.760 109.564 108.800 0.006 0.000 2.176 307 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 307 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 307 G C 1.169 176.075 174.900 0.009 0.000 0.979 307 G CA 0.202 45.307 45.100 0.008 0.000 0.641 307 G HN 1.116 nan 8.290 nan 0.000 0.530 308 A N -0.521 122.304 122.820 0.008 0.000 2.070 308 A HA 0.582 4.902 4.320 -0.000 0.000 0.220 308 A C 1.482 179.074 177.584 0.013 0.000 1.159 308 A CA 2.176 54.218 52.037 0.010 0.000 0.656 308 A CB -0.158 18.846 19.000 0.007 0.000 0.800 308 A HN 2.254 nan 8.150 nan 0.000 0.453 309 A N -0.721 122.107 122.820 0.013 0.000 2.455 309 A HA 0.668 4.988 4.320 -0.000 0.000 0.300 309 A C -0.742 176.853 177.584 0.018 0.000 1.040 309 A CA -0.770 51.278 52.037 0.018 0.000 0.697 309 A CB 1.088 20.100 19.000 0.019 0.000 1.265 309 A HN 0.117 nan 8.150 nan 0.000 0.407 310 K N 1.474 121.887 120.400 0.020 0.000 2.123 310 K HA 0.644 4.964 4.320 -0.000 0.000 0.248 310 K C -2.887 173.727 176.600 0.024 0.000 0.969 310 K CA -2.062 54.237 56.287 0.020 0.000 0.882 310 K CB 0.792 33.303 32.500 0.019 0.000 1.080 310 K HN 0.356 nan 8.250 nan 0.000 0.441 311 P HA 0.089 nan 4.420 nan 0.000 0.267 311 P C 0.298 177.616 177.300 0.030 0.000 1.209 311 P CA 0.700 63.816 63.100 0.027 0.000 0.763 311 P CB 0.702 32.416 31.700 0.024 0.000 0.816 312 G N 2.290 111.111 108.800 0.035 0.000 2.238 312 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 312 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 312 G C 0.075 174.998 174.900 0.038 0.000 0.996 312 G CA -0.421 44.702 45.100 0.038 0.000 0.632 312 G HN 0.485 nan 8.290 nan 0.000 0.503 313 D N 0.105 120.527 120.400 0.036 0.000 2.443 313 D HA 0.372 5.012 4.640 -0.000 0.000 0.234 313 D C 0.397 176.722 176.300 0.041 0.000 1.172 313 D CA 0.097 54.119 54.000 0.036 0.000 0.878 313 D CB 0.840 41.662 40.800 0.036 0.000 1.204 313 D HN 0.275 nan 8.370 nan 0.000 0.453 314 L N 1.649 122.895 121.223 0.039 0.000 2.255 314 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 314 L C -0.614 176.288 176.870 0.054 0.000 1.046 314 L CA -0.263 54.602 54.840 0.042 0.000 0.816 314 L CB 0.372 42.449 42.059 0.030 0.000 1.197 314 L HN 0.389 nan 8.230 nan 0.000 0.427 315 A N 5.480 128.341 122.820 0.069 0.000 2.356 315 A HA 0.659 4.979 4.320 -0.000 0.000 0.323 315 A C -1.333 176.321 177.584 0.117 0.000 1.119 315 A CA -0.658 51.437 52.037 0.097 0.000 0.790 315 A CB 1.245 20.303 19.000 0.096 0.000 1.273 315 A HN 0.700 nan 8.150 nan 0.000 0.452 316 L N 2.716 124.042 121.223 0.173 0.000 2.287 316 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 316 L C -1.429 175.614 176.870 0.289 0.000 1.022 316 L CA -0.653 54.305 54.840 0.197 0.000 0.814 316 L CB 0.845 42.994 42.059 0.149 0.000 1.217 316 L HN 0.677 nan 8.230 nan 0.000 0.420 317 L N 6.491 127.846 121.223 0.221 0.000 2.307 317 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 317 L C -0.539 176.477 176.870 0.243 0.000 1.023 317 L CA -0.481 54.488 54.840 0.215 0.000 0.810 317 L CB 1.938 44.124 42.059 0.213 0.000 1.231 317 L HN 0.538 nan 8.230 nan 0.000 0.423 318 I N 2.596 123.323 120.570 0.262 0.000 2.493 318 I HA 0.344 4.514 4.170 -0.000 0.000 0.279 318 I C 0.324 176.646 176.117 0.342 0.000 1.045 318 I CA -0.308 61.175 61.300 0.305 0.000 1.106 318 I CB 1.843 40.059 38.000 0.360 0.000 1.216 318 I HN 0.667 nan 8.210 nan 0.000 0.459 319 G N 5.752 114.752 108.800 0.333 0.000 2.377 319 G HA2 0.615 4.575 3.960 -0.000 0.000 0.299 319 G HA3 0.615 4.575 3.960 -0.000 0.000 0.299 319 G C -1.304 173.824 174.900 0.379 0.000 1.150 319 G CA -0.198 45.089 45.100 0.313 0.000 0.847 319 G HN 0.623 nan 8.290 nan 0.000 0.501 320 Y N -0.315 120.100 120.300 0.193 0.000 2.558 320 Y HA 0.792 5.342 4.550 0.000 0.000 0.333 320 Y C 0.208 176.181 175.900 0.121 0.000 1.125 320 Y CA -0.738 57.540 58.100 0.297 0.000 1.039 320 Y CB 1.319 39.924 38.460 0.243 0.000 1.331 320 Y HN 1.250 nan 8.280 nan 0.000 0.456 321 G N 0.634 109.683 108.800 0.414 0.000 2.455 321 G HA2 0.527 4.487 3.960 -0.000 0.000 0.223 321 G HA3 0.527 4.487 3.960 -0.000 0.000 0.223 321 G C -0.740 174.189 174.900 0.050 0.000 1.226 321 G CA -0.304 44.889 45.100 0.155 0.000 0.948 321 G HN 1.489 nan 8.290 nan 0.000 0.478 322 A N -0.727 122.103 122.820 0.017 0.000 2.653 322 A HA 0.447 4.767 4.320 -0.000 0.000 0.227 322 A C 2.223 179.766 177.584 -0.069 0.000 1.066 322 A CA 2.944 54.965 52.037 -0.027 0.000 0.771 322 A CB -0.725 18.261 19.000 -0.024 0.000 0.980 322 A HN 2.930 nan 8.150 nan 0.000 0.507 323 G N -0.507 108.237 108.800 -0.093 0.000 2.353 323 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.258 323 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.258 323 G C 0.542 175.341 174.900 -0.167 0.000 1.013 323 G CA 0.628 45.663 45.100 -0.107 0.000 0.622 323 G HN 2.280 nan 8.290 nan 0.000 0.535 324 L N -0.649 120.432 121.223 -0.238 0.000 2.939 324 L HA 0.054 4.394 4.340 -0.000 0.000 0.705 324 L C 0.515 177.249 176.870 -0.227 0.000 1.098 324 L CA 1.473 56.008 54.840 -0.510 0.000 1.347 324 L CB -1.509 40.138 42.059 -0.687 0.000 1.956 324 L HN 1.862 nan 8.230 nan 0.000 0.922 325 S N 1.559 117.264 115.700 0.008 0.000 2.564 325 S HA 0.976 5.446 4.470 -0.000 0.000 0.274 325 S C -0.798 174.098 174.600 0.495 0.000 1.124 325 S CA -0.353 57.957 58.200 0.183 0.000 0.869 325 S CB 2.912 66.168 63.200 0.093 0.000 1.105 325 S HN 1.085 nan 8.310 nan 0.000 0.472 326 Y N -1.195 119.390 120.300 0.475 0.000 2.597 326 Y HA 0.925 5.475 4.550 0.000 0.000 0.340 326 Y C -0.967 175.069 175.900 0.226 0.000 1.097 326 Y CA -1.171 57.174 58.100 0.408 0.000 1.037 326 Y CB 1.189 39.879 38.460 0.383 0.000 1.305 326 Y HN 1.196 nan 8.280 nan 0.000 0.463 327 A N 1.457 124.476 122.820 0.332 0.000 2.491 327 A HA 0.914 5.234 4.320 -0.000 0.000 0.293 327 A C -1.551 176.125 177.584 0.154 0.000 1.047 327 A CA -0.070 51.979 52.037 0.019 0.000 0.735 327 A CB 0.768 19.578 19.000 -0.317 0.000 1.281 327 A HN 1.830 nan 8.150 nan 0.000 0.398 328 A N 2.152 125.049 122.820 0.128 0.000 2.479 328 A HA 1.006 5.326 4.320 -0.000 0.000 0.296 328 A C -0.836 176.792 177.584 0.072 0.000 1.121 328 A CA -0.421 51.696 52.037 0.134 0.000 0.743 328 A CB 1.656 20.746 19.000 0.149 0.000 1.323 328 A HN 1.735 nan 8.150 nan 0.000 0.415 329 Q N -0.308 119.542 119.800 0.084 0.000 2.776 329 Q HA 0.499 4.839 4.340 -0.000 0.000 0.289 329 Q C -2.141 173.903 176.000 0.075 0.000 0.912 329 Q CA -0.722 55.115 55.803 0.056 0.000 0.789 329 Q CB 1.076 29.831 28.738 0.028 0.000 1.498 329 Q HN 0.656 nan 8.270 nan 0.000 0.408 330 V N 1.315 121.263 119.914 0.056 0.000 2.435 330 V HA 0.717 4.837 4.120 -0.000 0.000 0.290 330 V C 0.179 176.307 176.094 0.058 0.000 1.030 330 V CA -0.360 61.975 62.300 0.060 0.000 0.881 330 V CB 1.298 33.145 31.823 0.039 0.000 0.983 330 V HN 0.666 nan 8.190 nan 0.000 0.445 331 V N 2.724 122.680 119.914 0.070 0.000 3.160 331 V HA 0.730 4.850 4.120 -0.000 0.000 0.310 331 V C -0.646 175.488 176.094 0.065 0.000 1.181 331 V CA -1.338 61.002 62.300 0.067 0.000 1.047 331 V CB 2.136 34.008 31.823 0.081 0.000 1.068 331 V HN 0.825 nan 8.190 nan 0.000 0.441 332 R N 2.529 123.066 120.500 0.061 0.000 2.265 332 R HA 0.598 4.938 4.340 -0.000 0.000 0.319 332 R C 0.311 176.647 176.300 0.059 0.000 1.006 332 R CA -0.697 55.437 56.100 0.057 0.000 0.880 332 R CB 1.069 31.403 30.300 0.056 0.000 1.077 332 R HN 0.860 nan 8.270 nan 0.000 0.454 333 M N 0.000 119.633 119.600 0.055 0.000 2.572 333 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 333 M CA 0.000 55.332 55.300 0.053 0.000 0.988 333 M CB 0.000 32.626 32.600 0.044 0.000 1.302 333 M HN 0.000 nan 8.290 nan 0.000 0.411