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 3p9k_1_B DATA FIRST_RESID 5 DATA SEQUENCE AADMAASADE DACMFALQLA SSSVLPMTLK NAIELGLLEI LVAAGGKSLT DATA SEQUENCE PTEVAAKLPS AANPEAPDMV DRILRLLASY NVVTCLVEEG KDGRLSRSYG DATA SEQUENCE AAPVCKFLTP NEDGVSMAAL ALMNQDKVLM ESWYYLKDAV LDGGIPFNKA DATA SEQUENCE YGMSAFEYHG TDPRFNRVFN EGMKNHSIII TKKLLELYHG FEGLGTLVDV DATA SEQUENCE GGGVGATVAA IAAHYPTIKG VNFDLPHVIS EAPQFPGVTH VGGDMFKEVP DATA SEQUENCE SGDTILMKWI LHDWSDQHCA TLLKNCYDAL PAHGKVVLVQ CILPVNPEAN DATA SEQUENCE PSSQGVFHVD MIMLAHNPGG RERYEREFQA LARGAGFTGV KSTYIYANAW DATA SEQUENCE AIEFTK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.586 177.584 0.003 0.000 1.274 5 A CA 0.000 52.039 52.037 0.003 0.000 0.836 5 A CB 0.000 19.002 19.000 0.003 0.000 0.831 6 A N 0.618 123.440 122.820 0.003 0.000 1.933 6 A HA -0.103 4.215 4.320 -0.004 0.000 0.218 6 A C 1.552 179.138 177.584 0.004 0.000 1.175 6 A CA 2.332 54.371 52.037 0.004 0.000 0.628 6 A CB -0.627 18.375 19.000 0.004 0.000 0.814 6 A HN 0.498 nan 8.150 nan 0.000 0.444 7 D N -0.095 120.308 120.400 0.004 0.000 2.084 7 D HA -0.150 4.488 4.640 -0.004 0.000 0.194 7 D C 2.131 178.433 176.300 0.004 0.000 0.990 7 D CA 1.619 55.621 54.000 0.004 0.000 0.826 7 D CB -0.456 40.346 40.800 0.003 0.000 0.971 7 D HN 0.498 nan 8.370 nan 0.000 0.453 8 M N 0.649 120.251 119.600 0.003 0.000 2.108 8 M HA -0.145 4.333 4.480 -0.004 0.000 0.261 8 M C 2.383 178.686 176.300 0.005 0.000 1.066 8 M CA 1.504 56.806 55.300 0.003 0.000 1.107 8 M CB -0.411 32.191 32.600 0.002 0.000 1.356 8 M HN -0.032 nan 8.290 nan 0.000 0.406 9 A N 0.555 123.379 122.820 0.005 0.000 1.940 9 A HA -0.038 4.280 4.320 -0.004 0.000 0.219 9 A C 2.385 179.974 177.584 0.009 0.000 1.176 9 A CA 1.999 54.040 52.037 0.007 0.000 0.631 9 A CB -0.841 18.163 19.000 0.007 0.000 0.814 9 A HN 0.528 nan 8.150 nan 0.000 0.446 10 A N -1.275 121.550 122.820 0.008 0.000 2.066 10 A HA 0.041 4.359 4.320 -0.004 0.000 0.218 10 A C 2.348 179.939 177.584 0.011 0.000 1.157 10 A CA 1.723 53.765 52.037 0.010 0.000 0.670 10 A CB -0.622 18.383 19.000 0.008 0.000 0.804 10 A HN 0.507 nan 8.150 nan 0.000 0.453 11 S N -0.514 115.192 115.700 0.009 0.000 2.428 11 S HA 0.087 4.555 4.470 -0.004 0.000 0.230 11 S C 2.076 176.683 174.600 0.011 0.000 1.014 11 S CA 1.221 59.426 58.200 0.009 0.000 0.957 11 S CB -0.327 62.876 63.200 0.005 0.000 0.784 11 S HN 0.716 nan 8.310 nan 0.000 0.499 12 A N 1.040 123.867 122.820 0.011 0.000 1.872 12 A HA -0.040 4.278 4.320 -0.004 0.000 0.214 12 A C 1.813 179.411 177.584 0.024 0.000 1.187 12 A CA 1.815 53.861 52.037 0.014 0.000 0.614 12 A CB -0.956 18.052 19.000 0.012 0.000 0.826 12 A HN 0.531 nan 8.150 nan 0.000 0.442 13 D N -0.878 119.536 120.400 0.023 0.000 2.144 13 D HA -0.138 4.500 4.640 -0.004 0.000 0.199 13 D C 1.962 178.283 176.300 0.034 0.000 0.984 13 D CA 1.435 55.452 54.000 0.028 0.000 0.834 13 D CB -0.067 40.746 40.800 0.021 0.000 0.955 13 D HN 0.705 nan 8.370 nan 0.000 0.465 14 E N 0.270 120.487 120.200 0.028 0.000 2.150 14 E HA -0.186 4.161 4.350 -0.004 0.000 0.193 14 E C 1.077 177.702 176.600 0.042 0.000 0.985 14 E CA 1.049 57.467 56.400 0.030 0.000 0.814 14 E CB 0.177 29.890 29.700 0.022 0.000 0.752 14 E HN 0.191 nan 8.360 nan 0.000 0.466 15 D N 0.503 120.927 120.400 0.040 0.000 2.097 15 D HA -0.144 4.494 4.640 -0.004 0.000 0.195 15 D C 1.889 178.249 176.300 0.099 0.000 0.989 15 D CA 1.398 55.426 54.000 0.047 0.000 0.827 15 D CB -0.381 40.429 40.800 0.017 0.000 0.966 15 D HN 0.312 nan 8.370 nan 0.000 0.456 16 A N 0.535 123.416 122.820 0.102 0.000 1.940 16 A HA -0.210 4.108 4.320 -0.004 0.000 0.219 16 A C 2.500 180.171 177.584 0.146 0.000 1.176 16 A CA 1.558 53.691 52.037 0.159 0.000 0.631 16 A CB -1.114 17.952 19.000 0.109 0.000 0.814 16 A HN 0.418 nan 8.150 nan 0.000 0.446 17 C N -0.751 118.602 119.300 0.090 0.000 2.440 17 C HA 0.007 4.465 4.460 -0.004 0.000 0.278 17 C C 2.782 177.817 174.990 0.074 0.000 1.295 17 C CA 1.349 60.405 59.018 0.062 0.000 1.738 17 C CB -1.177 26.587 27.740 0.040 0.000 1.987 17 C HN 0.634 nan 8.230 nan 0.000 0.492 18 M N -0.835 118.823 119.600 0.097 0.000 2.254 18 M HA 0.002 4.479 4.480 -0.004 0.000 0.265 18 M C 1.980 178.386 176.300 0.177 0.000 1.066 18 M CA 1.337 56.699 55.300 0.102 0.000 1.123 18 M CB -0.663 31.986 32.600 0.082 0.000 1.388 18 M HN 0.422 nan 8.290 nan 0.000 0.425 19 F N 1.700 121.659 119.950 0.015 0.000 2.186 19 F HA -0.039 4.486 4.527 -0.003 0.000 0.299 19 F C 2.367 178.178 175.800 0.019 0.000 1.090 19 F CA 1.156 59.168 58.000 0.021 0.000 1.307 19 F CB -0.700 38.311 39.000 0.020 0.000 1.019 19 F HN 0.041 nan 8.300 nan 0.000 0.489 20 A N 0.634 123.451 122.820 -0.006 0.000 1.902 20 A HA -0.133 4.185 4.320 -0.004 0.000 0.217 20 A C 2.400 179.939 177.584 -0.076 0.000 1.181 20 A CA 1.751 53.712 52.037 -0.126 0.000 0.623 20 A CB -1.141 17.825 19.000 -0.058 0.000 0.818 20 A HN 0.459 nan 8.150 nan 0.000 0.443 21 L N -0.876 120.345 121.223 -0.004 0.000 2.027 21 L HA -0.240 4.098 4.340 -0.004 0.000 0.206 21 L C 2.926 179.807 176.870 0.017 0.000 1.074 21 L CA 1.834 56.678 54.840 0.007 0.000 0.745 21 L CB -0.536 41.539 42.059 0.027 0.000 0.898 21 L HN 0.624 nan 8.230 nan 0.000 0.433 22 Q N 0.527 120.361 119.800 0.057 0.000 2.096 22 Q HA -0.227 4.111 4.340 -0.004 0.000 0.204 22 Q C 2.357 178.381 176.000 0.040 0.000 0.982 22 Q CA 1.623 57.482 55.803 0.093 0.000 0.850 22 Q CB -0.103 28.750 28.738 0.192 0.000 0.901 22 Q HN 0.509 nan 8.270 nan 0.000 0.422 23 L N 0.343 121.533 121.223 -0.055 0.000 2.083 23 L HA -0.144 4.193 4.340 -0.004 0.000 0.209 23 L C 2.484 179.297 176.870 -0.095 0.000 1.083 23 L CA 0.948 55.707 54.840 -0.135 0.000 0.752 23 L CB -0.567 41.294 42.059 -0.331 0.000 0.899 23 L HN 0.304 nan 8.230 nan 0.000 0.433 24 A N -0.627 122.147 122.820 -0.077 0.000 2.225 24 A HA -0.105 4.213 4.320 -0.004 0.000 0.215 24 A C 1.765 179.328 177.584 -0.035 0.000 1.164 24 A CA 1.537 53.540 52.037 -0.057 0.000 0.710 24 A CB -0.367 18.607 19.000 -0.043 0.000 0.780 24 A HN 0.520 nan 8.150 nan 0.000 0.473 25 S N -1.587 114.101 115.700 -0.020 0.000 3.031 25 S HA 0.100 4.568 4.470 -0.004 0.000 0.253 25 S C 0.829 175.428 174.600 -0.003 0.000 0.996 25 S CA 0.435 58.631 58.200 -0.007 0.000 1.098 25 S CB -0.601 62.607 63.200 0.013 0.000 1.042 25 S HN 0.659 nan 8.310 nan 0.000 0.593 26 S N 1.654 117.340 115.700 -0.022 0.000 2.595 26 S HA -0.069 4.399 4.470 -0.004 0.000 0.235 26 S C 1.652 176.210 174.600 -0.070 0.000 0.974 26 S CA 0.632 58.814 58.200 -0.030 0.000 0.942 26 S CB -0.808 62.365 63.200 -0.045 0.000 0.766 26 S HN 0.762 nan 8.310 nan 0.000 0.536 27 S N 0.500 116.161 115.700 -0.065 0.000 2.527 27 S HA 0.096 4.564 4.470 -0.004 0.000 0.222 27 S C 1.566 176.136 174.600 -0.049 0.000 0.985 27 S CA 0.361 58.515 58.200 -0.077 0.000 0.921 27 S CB -0.587 62.572 63.200 -0.068 0.000 0.772 27 S HN 0.353 nan 8.310 nan 0.000 0.529 28 V N 1.809 121.709 119.914 -0.023 0.000 2.343 28 V HA -0.131 3.987 4.120 -0.004 0.000 0.247 28 V C 2.430 178.514 176.094 -0.017 0.000 1.051 28 V CA 1.769 64.070 62.300 0.001 0.000 1.036 28 V CB -0.848 30.999 31.823 0.039 0.000 0.654 28 V HN 0.489 nan 8.190 nan 0.000 0.451 29 L N 1.780 122.961 121.223 -0.069 0.000 1.955 29 L HA -0.057 4.280 4.340 -0.004 0.000 0.213 29 L C 0.225 177.037 176.870 -0.097 0.000 1.072 29 L CA 2.598 57.350 54.840 -0.146 0.000 0.755 29 L CB -1.920 39.889 42.059 -0.418 0.000 0.888 29 L HN 0.256 nan 8.230 nan 0.000 0.432 30 P HA -0.186 nan 4.420 nan 0.000 0.215 30 P C 1.755 179.043 177.300 -0.020 0.000 1.153 30 P CA 1.695 64.764 63.100 -0.052 0.000 0.853 30 P CB -0.236 31.426 31.700 -0.064 0.000 0.788 31 M N -0.881 118.707 119.600 -0.020 0.000 2.319 31 M HA -0.024 4.454 4.480 -0.004 0.000 0.265 31 M C 1.962 178.267 176.300 0.009 0.000 1.068 31 M CA 1.440 56.742 55.300 0.003 0.000 1.118 31 M CB -2.186 30.416 32.600 0.004 0.000 1.395 31 M HN -0.054 nan 8.290 nan 0.000 0.435 32 T N 1.222 115.777 114.554 0.003 0.000 2.809 32 T HA -0.035 4.313 4.350 -0.004 0.000 0.260 32 T C 1.849 176.553 174.700 0.008 0.000 1.039 32 T CA 0.769 62.874 62.100 0.008 0.000 1.141 32 T CB -0.258 68.619 68.868 0.015 0.000 0.869 32 T HN 0.229 nan 8.240 nan 0.000 0.437 33 L N 1.798 123.024 121.223 0.004 0.000 2.079 33 L HA 0.012 4.350 4.340 -0.004 0.000 0.210 33 L C 2.286 179.168 176.870 0.021 0.000 1.081 33 L CA 1.846 56.693 54.840 0.011 0.000 0.752 33 L CB -0.596 41.467 42.059 0.006 0.000 0.896 33 L HN 0.088 nan 8.230 nan 0.000 0.433 34 K N -0.626 119.789 120.400 0.024 0.000 2.032 34 K HA -0.207 4.111 4.320 -0.004 0.000 0.209 34 K C 1.902 178.523 176.600 0.035 0.000 1.048 34 K CA 1.844 58.153 56.287 0.037 0.000 0.927 34 K CB -0.191 32.335 32.500 0.044 0.000 0.712 34 K HN 0.506 nan 8.250 nan 0.000 0.441 35 N N 0.264 118.981 118.700 0.028 0.000 2.270 35 N HA -0.110 4.627 4.740 -0.004 0.000 0.181 35 N C 1.714 177.235 175.510 0.018 0.000 1.016 35 N CA 0.982 54.047 53.050 0.025 0.000 0.870 35 N CB -0.028 38.472 38.487 0.021 0.000 0.979 35 N HN 0.274 nan 8.380 nan 0.000 0.431 36 A N 1.515 124.342 122.820 0.013 0.000 1.933 36 A HA -0.054 4.264 4.320 -0.004 0.000 0.218 36 A C 2.235 179.827 177.584 0.013 0.000 1.175 36 A CA 0.810 52.851 52.037 0.005 0.000 0.628 36 A CB -0.483 18.516 19.000 -0.002 0.000 0.814 36 A HN 0.149 nan 8.150 nan 0.000 0.444 37 I N -0.506 120.077 120.570 0.022 0.000 2.252 37 I HA -0.223 3.944 4.170 -0.004 0.000 0.245 37 I C 2.396 178.530 176.117 0.028 0.000 1.102 37 I CA 1.410 62.727 61.300 0.028 0.000 1.385 37 I CB -0.411 37.611 38.000 0.037 0.000 1.064 37 I HN 0.417 nan 8.210 nan 0.000 0.414 38 E N 0.709 120.927 120.200 0.031 0.000 2.150 38 E HA -0.175 4.172 4.350 -0.004 0.000 0.193 38 E C 2.239 178.854 176.600 0.025 0.000 0.985 38 E CA 1.005 57.424 56.400 0.032 0.000 0.814 38 E CB -0.024 29.698 29.700 0.036 0.000 0.752 38 E HN 0.489 nan 8.360 nan 0.000 0.466 39 L N -0.686 120.549 121.223 0.020 0.000 2.240 39 L HA 0.046 4.384 4.340 -0.004 0.000 0.211 39 L C 1.549 178.427 176.870 0.015 0.000 1.106 39 L CA 0.676 55.526 54.840 0.016 0.000 0.793 39 L CB 0.004 42.069 42.059 0.011 0.000 0.927 39 L HN 0.344 nan 8.230 nan 0.000 0.446 40 G N -0.620 108.190 108.800 0.016 0.000 2.131 40 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.223 40 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.223 40 G C 0.803 175.710 174.900 0.012 0.000 0.990 40 G CA 0.273 45.382 45.100 0.015 0.000 0.671 40 G HN 0.250 nan 8.290 nan 0.000 0.521 41 L N -0.336 120.892 121.223 0.008 0.000 2.079 41 L HA -0.026 4.312 4.340 -0.004 0.000 0.210 41 L C 2.974 179.848 176.870 0.007 0.000 1.081 41 L CA 1.549 56.391 54.840 0.002 0.000 0.752 41 L CB -0.484 41.567 42.059 -0.014 0.000 0.896 41 L HN 0.363 nan 8.230 nan 0.000 0.433 42 L N -0.646 120.584 121.223 0.010 0.000 2.109 42 L HA -0.137 4.201 4.340 -0.004 0.000 0.207 42 L C 2.498 179.376 176.870 0.014 0.000 1.086 42 L CA 1.063 55.912 54.840 0.015 0.000 0.760 42 L CB -0.501 41.571 42.059 0.021 0.000 0.910 42 L HN 0.310 nan 8.230 nan 0.000 0.437 43 E N 0.591 120.799 120.200 0.013 0.000 2.072 43 E HA -0.196 4.151 4.350 -0.004 0.000 0.191 43 E C 2.292 178.898 176.600 0.010 0.000 0.985 43 E CA 1.133 57.538 56.400 0.009 0.000 0.801 43 E CB -0.072 29.634 29.700 0.010 0.000 0.750 43 E HN 0.486 nan 8.360 nan 0.000 0.452 44 I N 1.160 121.738 120.570 0.013 0.000 2.226 44 I HA -0.280 3.888 4.170 -0.004 0.000 0.245 44 I C 2.348 178.477 176.117 0.021 0.000 1.100 44 I CA 1.001 62.311 61.300 0.016 0.000 1.374 44 I CB -0.210 37.801 38.000 0.019 0.000 1.057 44 I HN 0.116 nan 8.210 nan 0.000 0.413 45 L N 0.283 121.520 121.223 0.024 0.000 2.093 45 L HA -0.148 4.189 4.340 -0.004 0.000 0.208 45 L C 2.671 179.555 176.870 0.022 0.000 1.085 45 L CA 1.146 56.006 54.840 0.033 0.000 0.755 45 L CB -0.726 41.358 42.059 0.042 0.000 0.904 45 L HN 0.252 nan 8.230 nan 0.000 0.435 46 V N -2.971 116.949 119.914 0.011 0.000 2.667 46 V HA -0.054 4.063 4.120 -0.004 0.000 0.252 46 V C 2.540 178.633 176.094 -0.002 0.000 1.065 46 V CA 1.329 63.629 62.300 -0.001 0.000 1.083 46 V CB -1.033 30.782 31.823 -0.013 0.000 0.692 46 V HN 0.282 nan 8.190 nan 0.000 0.468 47 A N 0.832 123.653 122.820 0.003 0.000 1.969 47 A HA 0.246 4.563 4.320 -0.004 0.000 0.218 47 A C 2.280 179.867 177.584 0.005 0.000 1.169 47 A CA 1.595 53.634 52.037 0.002 0.000 0.635 47 A CB -0.803 18.200 19.000 0.005 0.000 0.810 47 A HN 0.987 nan 8.150 nan 0.000 0.445 48 A N -1.253 121.573 122.820 0.010 0.000 2.252 48 A HA 0.421 4.739 4.320 -0.004 0.000 0.207 48 A C 1.830 179.419 177.584 0.008 0.000 1.194 48 A CA 1.313 53.357 52.037 0.012 0.000 0.809 48 A CB -1.293 17.720 19.000 0.021 0.000 0.814 48 A HN 1.871 nan 8.150 nan 0.000 0.482 49 G N -0.687 108.115 108.800 0.004 0.000 2.574 49 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.301 49 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.301 49 G C 1.284 176.185 174.900 0.003 0.000 1.166 49 G CA 0.467 45.567 45.100 -0.001 0.000 0.971 49 G HN 1.326 nan 8.290 nan 0.000 0.542 50 G N 0.420 109.222 108.800 0.004 0.000 2.762 50 G HA2 0.330 4.288 3.960 -0.004 0.000 0.209 50 G HA3 0.330 4.288 3.960 -0.004 0.000 0.209 50 G C 0.740 175.646 174.900 0.010 0.000 1.134 50 G CA 0.918 46.021 45.100 0.006 0.000 0.781 50 G HN 0.611 nan 8.290 nan 0.000 0.528 51 K N 1.723 122.128 120.400 0.008 0.000 2.527 51 K HA 0.144 4.462 4.320 -0.004 0.000 0.278 51 K C 0.138 176.748 176.600 0.016 0.000 0.981 51 K CA 0.228 56.520 56.287 0.008 0.000 1.009 51 K CB 0.783 33.288 32.500 0.008 0.000 0.895 51 K HN 0.071 nan 8.250 nan 0.000 0.493 52 S N 2.281 117.987 115.700 0.009 0.000 2.586 52 S HA 0.493 4.961 4.470 -0.004 0.000 0.274 52 S C 0.311 174.923 174.600 0.019 0.000 1.281 52 S CA -0.764 57.444 58.200 0.014 0.000 1.035 52 S CB 0.742 63.931 63.200 -0.019 0.000 0.962 52 S HN 0.308 nan 8.310 nan 0.000 0.512 53 L N 1.768 123.020 121.223 0.049 0.000 2.323 53 L HA 0.577 4.915 4.340 -0.004 0.000 0.265 53 L C 0.614 177.529 176.870 0.074 0.000 1.012 53 L CA -0.953 53.921 54.840 0.057 0.000 0.820 53 L CB 2.071 44.173 42.059 0.071 0.000 1.334 53 L HN 0.680 nan 8.230 nan 0.000 0.427 54 T N -2.737 111.853 114.554 0.060 0.000 2.902 54 T HA 0.321 4.669 4.350 -0.004 0.000 0.280 54 T C -2.109 172.663 174.700 0.119 0.000 0.992 54 T CA -1.801 60.341 62.100 0.070 0.000 1.015 54 T CB 1.657 70.546 68.868 0.035 0.000 1.044 54 T HN 0.289 nan 8.240 nan 0.000 0.520 55 P HA -0.076 nan 4.420 nan 0.000 0.216 55 P C 1.554 178.899 177.300 0.075 0.000 1.150 55 P CA 1.211 64.391 63.100 0.133 0.000 0.843 55 P CB -0.215 31.569 31.700 0.139 0.000 0.787 56 T N -0.679 113.911 114.554 0.060 0.000 2.821 56 T HA -0.136 4.212 4.350 -0.004 0.000 0.267 56 T C 1.585 176.307 174.700 0.037 0.000 1.046 56 T CA 1.252 63.377 62.100 0.041 0.000 1.139 56 T CB -0.626 68.262 68.868 0.033 0.000 0.871 56 T HN 0.343 nan 8.240 nan 0.000 0.454 57 E N 0.633 120.858 120.200 0.041 0.000 2.072 57 E HA -0.071 4.277 4.350 -0.004 0.000 0.191 57 E C 2.399 179.021 176.600 0.037 0.000 0.985 57 E CA 0.887 57.309 56.400 0.036 0.000 0.801 57 E CB -0.258 29.464 29.700 0.036 0.000 0.750 57 E HN 0.257 nan 8.360 nan 0.000 0.452 58 V N 1.520 121.463 119.914 0.049 0.000 2.407 58 V HA -0.255 3.863 4.120 -0.004 0.000 0.248 58 V C 2.332 178.443 176.094 0.029 0.000 1.055 58 V CA 1.839 64.164 62.300 0.042 0.000 1.049 58 V CB -0.674 31.180 31.823 0.051 0.000 0.662 58 V HN 0.304 nan 8.190 nan 0.000 0.455 59 A N -0.057 122.781 122.820 0.030 0.000 1.969 59 A HA -0.004 4.314 4.320 -0.004 0.000 0.218 59 A C 2.425 180.021 177.584 0.020 0.000 1.169 59 A CA 1.673 53.724 52.037 0.023 0.000 0.635 59 A CB -0.649 18.366 19.000 0.024 0.000 0.810 59 A HN 0.552 nan 8.150 nan 0.000 0.445 60 A N -0.021 122.812 122.820 0.022 0.000 1.940 60 A HA -0.156 4.162 4.320 -0.004 0.000 0.219 60 A C 1.845 179.439 177.584 0.016 0.000 1.176 60 A CA 1.644 53.692 52.037 0.018 0.000 0.631 60 A CB -0.317 18.694 19.000 0.018 0.000 0.814 60 A HN 0.316 nan 8.150 nan 0.000 0.446 61 K N -0.484 119.926 120.400 0.017 0.000 2.589 61 K HA 0.196 4.513 4.320 -0.004 0.000 0.192 61 K C -0.169 176.439 176.600 0.014 0.000 1.029 61 K CA 0.271 56.568 56.287 0.015 0.000 1.031 61 K CB -0.440 32.070 32.500 0.017 0.000 0.821 61 K HN 0.481 nan 8.250 nan 0.000 0.502 62 L N 1.584 122.815 121.223 0.015 0.000 2.333 62 L HA 0.306 4.644 4.340 -0.004 0.000 0.269 62 L C -1.993 174.885 176.870 0.013 0.000 1.010 62 L CA -2.029 52.819 54.840 0.014 0.000 0.818 62 L CB 1.848 43.915 42.059 0.014 0.000 1.306 62 L HN -0.187 nan 8.230 nan 0.000 0.430 63 P HA 0.057 nan 4.420 nan 0.000 0.218 63 P C -0.007 177.301 177.300 0.013 0.000 1.793 63 P CA -0.127 62.981 63.100 0.013 0.000 0.941 63 P CB -0.001 31.707 31.700 0.013 0.000 1.919 64 S N -1.111 114.597 115.700 0.013 0.000 2.562 64 S HA 0.420 4.888 4.470 -0.004 0.000 0.246 64 S C 1.562 176.169 174.600 0.012 0.000 1.056 64 S CA -0.089 58.119 58.200 0.013 0.000 1.042 64 S CB 0.173 63.381 63.200 0.013 0.000 0.822 64 S HN 0.170 nan 8.310 nan 0.000 0.465 65 A N 2.054 124.881 122.820 0.012 0.000 1.927 65 A HA 0.039 4.357 4.320 -0.004 0.000 0.220 65 A C 2.393 179.984 177.584 0.011 0.000 1.185 65 A CA 1.813 53.856 52.037 0.011 0.000 0.639 65 A CB -1.343 17.663 19.000 0.010 0.000 0.820 65 A HN 1.097 nan 8.150 nan 0.000 0.451 66 A N -0.901 121.925 122.820 0.011 0.000 2.121 66 A HA -0.035 4.283 4.320 -0.004 0.000 0.218 66 A C 1.086 178.677 177.584 0.011 0.000 1.154 66 A CA 1.214 53.257 52.037 0.011 0.000 0.679 66 A CB -0.433 18.573 19.000 0.011 0.000 0.795 66 A HN 0.509 nan 8.150 nan 0.000 0.458 67 N N -0.518 118.189 118.700 0.012 0.000 2.558 67 N HA 0.386 5.123 4.740 -0.004 0.000 0.242 67 N C -2.424 173.094 175.510 0.013 0.000 0.979 67 N CA -2.215 50.842 53.050 0.012 0.000 0.931 67 N CB 1.433 39.927 38.487 0.013 0.000 1.122 67 N HN -0.155 nan 8.380 nan 0.000 0.508 68 P HA -0.008 nan 4.420 nan 0.000 0.223 68 P C -0.042 177.267 177.300 0.015 0.000 1.151 68 P CA 1.059 64.166 63.100 0.013 0.000 0.787 68 P CB 0.366 32.073 31.700 0.012 0.000 0.788 69 E N -0.783 119.426 120.200 0.015 0.000 2.479 69 E HA 0.157 4.505 4.350 -0.004 0.000 0.193 69 E C 1.799 178.409 176.600 0.017 0.000 1.049 69 E CA 0.066 56.476 56.400 0.016 0.000 0.870 69 E CB -0.194 29.515 29.700 0.015 0.000 0.944 69 E HN 0.133 nan 8.360 nan 0.000 0.492 70 A N 2.691 125.521 122.820 0.016 0.000 1.903 70 A HA -0.187 4.131 4.320 -0.004 0.000 0.219 70 A C -0.253 177.342 177.584 0.019 0.000 1.191 70 A CA 1.548 53.595 52.037 0.016 0.000 0.638 70 A CB -1.483 17.526 19.000 0.016 0.000 0.823 70 A HN 0.168 nan 8.150 nan 0.000 0.451 71 P HA -0.141 nan 4.420 nan 0.000 0.215 71 P C 0.946 178.269 177.300 0.037 0.000 1.153 71 P CA 1.623 64.743 63.100 0.033 0.000 0.853 71 P CB -0.090 31.631 31.700 0.035 0.000 0.788 72 D N -1.137 119.282 120.400 0.032 0.000 2.097 72 D HA -0.155 4.482 4.640 -0.004 0.000 0.195 72 D C 1.881 178.197 176.300 0.026 0.000 0.989 72 D CA 1.391 55.411 54.000 0.033 0.000 0.827 72 D CB -0.527 40.289 40.800 0.027 0.000 0.966 72 D HN 0.011 nan 8.370 nan 0.000 0.456 73 M N -0.482 119.129 119.600 0.018 0.000 2.117 73 M HA -0.134 4.344 4.480 -0.004 0.000 0.262 73 M C 2.307 178.605 176.300 -0.003 0.000 1.065 73 M CA 0.823 56.129 55.300 0.009 0.000 1.114 73 M CB -0.237 32.368 32.600 0.009 0.000 1.361 73 M HN -0.020 nan 8.290 nan 0.000 0.408 74 V N 0.798 120.710 119.914 -0.004 0.000 2.332 74 V HA -0.290 3.827 4.120 -0.004 0.000 0.248 74 V C 2.085 178.139 176.094 -0.067 0.000 1.055 74 V CA 2.250 64.533 62.300 -0.028 0.000 1.038 74 V CB -0.735 31.084 31.823 -0.007 0.000 0.651 74 V HN 0.471 nan 8.190 nan 0.000 0.450 75 D N 0.170 120.567 120.400 -0.004 0.000 2.104 75 D HA -0.191 4.447 4.640 -0.004 0.000 0.194 75 D C 2.368 178.658 176.300 -0.017 0.000 0.994 75 D CA 1.605 55.630 54.000 0.040 0.000 0.830 75 D CB -0.147 40.729 40.800 0.127 0.000 0.959 75 D HN 0.370 nan 8.370 nan 0.000 0.452 76 R N -0.172 120.329 120.500 0.002 0.000 2.081 76 R HA -0.034 4.304 4.340 -0.004 0.000 0.235 76 R C 2.672 178.953 176.300 -0.031 0.000 1.131 76 R CA 1.048 57.151 56.100 0.004 0.000 0.960 76 R CB -0.287 30.021 30.300 0.014 0.000 0.856 76 R HN 0.320 nan 8.270 nan 0.000 0.436 77 I N 0.821 121.356 120.570 -0.059 0.000 2.179 77 I HA -0.282 3.886 4.170 -0.004 0.000 0.242 77 I C 2.151 178.190 176.117 -0.130 0.000 1.088 77 I CA 1.361 62.621 61.300 -0.067 0.000 1.357 77 I CB -0.193 37.771 38.000 -0.060 0.000 1.051 77 I HN 0.148 nan 8.210 nan 0.000 0.409 78 L N 0.038 121.085 121.223 -0.292 0.000 2.217 78 L HA -0.140 4.197 4.340 -0.004 0.000 0.211 78 L C 2.691 179.306 176.870 -0.425 0.000 1.107 78 L CA 0.857 55.383 54.840 -0.524 0.000 0.783 78 L CB -0.554 40.824 42.059 -1.135 0.000 0.919 78 L HN 0.229 nan 8.230 nan 0.000 0.442 79 R N 0.494 120.855 120.500 -0.232 0.000 2.081 79 R HA -0.174 4.164 4.340 -0.004 0.000 0.235 79 R C 2.375 178.704 176.300 0.048 0.000 1.131 79 R CA 1.159 57.298 56.100 0.065 0.000 0.960 79 R CB -0.146 30.229 30.300 0.124 0.000 0.856 79 R HN 0.259 nan 8.270 nan 0.000 0.436 80 L N 1.191 122.428 121.223 0.024 0.000 1.994 80 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 80 L C 2.007 178.956 176.870 0.131 0.000 1.071 80 L CA 1.783 56.669 54.840 0.076 0.000 0.745 80 L CB -0.874 41.234 42.059 0.081 0.000 0.892 80 L HN 0.357 nan 8.230 nan 0.000 0.431 81 L N 0.274 121.547 121.223 0.083 0.000 2.079 81 L HA -0.194 4.143 4.340 -0.004 0.000 0.210 81 L C 2.900 179.849 176.870 0.131 0.000 1.081 81 L CA 1.247 56.157 54.840 0.116 0.000 0.752 81 L CB -0.870 41.208 42.059 0.032 0.000 0.896 81 L HN 0.353 nan 8.230 nan 0.000 0.433 82 A N 0.268 123.143 122.820 0.091 0.000 1.933 82 A HA -0.224 4.094 4.320 -0.004 0.000 0.218 82 A C 2.495 180.122 177.584 0.072 0.000 1.175 82 A CA 1.955 54.063 52.037 0.119 0.000 0.628 82 A CB -0.699 18.423 19.000 0.202 0.000 0.814 82 A HN 0.540 nan 8.150 nan 0.000 0.444 83 S N -2.144 113.567 115.700 0.017 0.000 2.474 83 S HA -0.097 4.371 4.470 -0.004 0.000 0.235 83 S C 1.114 175.568 174.600 -0.243 0.000 0.997 83 S CA 1.045 59.169 58.200 -0.127 0.000 0.949 83 S CB -0.559 62.513 63.200 -0.213 0.000 0.766 83 S HN 0.551 nan 8.310 nan 0.000 0.517 84 Y N 1.756 122.082 120.300 0.043 0.000 2.636 84 Y HA 0.405 4.953 4.550 -0.004 0.000 0.260 84 Y C 0.591 176.517 175.900 0.043 0.000 1.177 84 Y CA -1.244 56.881 58.100 0.042 0.000 1.209 84 Y CB -0.861 37.624 38.460 0.041 0.000 1.166 84 Y HN 0.295 nan 8.280 nan 0.000 0.531 85 N N -1.825 116.961 118.700 0.143 0.000 2.741 85 N HA -0.225 4.513 4.740 -0.004 0.000 0.251 85 N C 0.710 176.290 175.510 0.117 0.000 1.112 85 N CA 0.437 53.554 53.050 0.112 0.000 0.750 85 N CB -1.286 37.259 38.487 0.096 0.000 1.119 85 N HN 0.121 nan 8.380 nan 0.000 0.561 86 V N -0.561 119.431 119.914 0.131 0.000 2.488 86 V HA -0.026 4.091 4.120 -0.004 0.000 0.246 86 V C 1.169 177.314 176.094 0.086 0.000 1.046 86 V CA 1.718 64.080 62.300 0.104 0.000 1.053 86 V CB 0.076 31.957 31.823 0.097 0.000 0.679 86 V HN 0.404 nan 8.190 nan 0.000 0.458 87 V N -3.116 116.853 119.914 0.091 0.000 3.167 87 V HA 0.798 4.916 4.120 -0.004 0.000 0.310 87 V C -0.453 175.715 176.094 0.124 0.000 1.207 87 V CA -0.237 62.120 62.300 0.096 0.000 1.059 87 V CB 1.696 33.569 31.823 0.084 0.000 1.079 87 V HN 0.228 nan 8.190 nan 0.000 0.446 88 T N -0.870 113.766 114.554 0.138 0.000 2.902 88 T HA 0.713 5.061 4.350 -0.004 0.000 0.283 88 T C -0.409 174.403 174.700 0.186 0.000 1.009 88 T CA -0.431 61.745 62.100 0.126 0.000 1.051 88 T CB 1.168 70.080 68.868 0.072 0.000 0.999 88 T HN 1.542 nan 8.240 nan 0.000 0.474 89 C N 3.832 123.194 119.300 0.104 0.000 2.609 89 C HA 0.832 5.289 4.460 -0.004 0.000 0.313 89 C C -1.046 173.878 174.990 -0.110 0.000 1.175 89 C CA -0.827 58.169 59.018 -0.037 0.000 1.434 89 C CB 0.180 27.982 27.740 0.103 0.000 2.005 89 C HN 1.097 nan 8.230 nan 0.000 0.471 90 L N 6.579 127.672 121.223 -0.217 0.000 2.409 90 L HA 0.764 5.102 4.340 -0.004 0.000 0.272 90 L C -0.379 176.393 176.870 -0.163 0.000 0.980 90 L CA -0.395 54.361 54.840 -0.139 0.000 0.826 90 L CB 2.038 44.036 42.059 -0.102 0.000 1.268 90 L HN 0.759 nan 8.230 nan 0.000 0.407 91 V N 1.416 121.268 119.914 -0.104 0.000 2.465 91 V HA 0.587 4.704 4.120 -0.004 0.000 0.279 91 V C -0.422 175.633 176.094 -0.065 0.000 1.045 91 V CA -0.381 61.867 62.300 -0.087 0.000 0.938 91 V CB 1.437 33.227 31.823 -0.055 0.000 0.986 91 V HN 0.907 nan 8.190 nan 0.000 0.467 92 E N 3.073 123.237 120.200 -0.061 0.000 2.199 92 E HA 0.399 4.747 4.350 -0.004 0.000 0.265 92 E C -0.911 175.671 176.600 -0.031 0.000 0.882 92 E CA -0.597 55.776 56.400 -0.044 0.000 0.759 92 E CB 1.951 31.623 29.700 -0.046 0.000 1.148 92 E HN 0.961 nan 8.360 nan 0.000 0.412 93 E N 3.260 123.446 120.200 -0.023 0.000 2.174 93 E HA 0.409 4.757 4.350 -0.004 0.000 0.282 93 E C -0.201 176.391 176.600 -0.014 0.000 0.992 93 E CA -0.640 55.750 56.400 -0.017 0.000 0.803 93 E CB 1.056 30.747 29.700 -0.014 0.000 1.090 93 E HN 0.638 nan 8.360 nan 0.000 0.396 94 G N 3.084 111.877 108.800 -0.012 0.000 2.634 94 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.255 94 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.255 94 G C 0.593 175.489 174.900 -0.007 0.000 1.205 94 G CA -0.340 44.754 45.100 -0.009 0.000 0.884 94 G HN 0.744 nan 8.290 nan 0.000 0.549 95 K N -0.414 119.982 120.400 -0.006 0.000 2.152 95 K HA -0.148 4.169 4.320 -0.004 0.000 0.206 95 K C 1.730 178.328 176.600 -0.004 0.000 1.048 95 K CA 1.928 58.212 56.287 -0.005 0.000 0.933 95 K CB 0.018 32.515 32.500 -0.004 0.000 0.721 95 K HN 0.663 nan 8.250 nan 0.000 0.447 96 D N -1.962 118.435 120.400 -0.004 0.000 2.349 96 D HA -0.004 4.634 4.640 -0.004 0.000 0.224 96 D C 1.148 177.447 176.300 -0.003 0.000 1.029 96 D CA 0.993 54.992 54.000 -0.003 0.000 0.879 96 D CB 0.535 41.334 40.800 -0.002 0.000 0.906 96 D HN 0.436 nan 8.370 nan 0.000 0.528 97 G N 0.813 109.611 108.800 -0.004 0.000 2.218 97 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.216 97 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.216 97 G C 0.360 175.258 174.900 -0.004 0.000 0.994 97 G CA -0.104 44.994 45.100 -0.004 0.000 0.637 97 G HN 0.457 nan 8.290 nan 0.000 0.505 98 R N 1.197 121.695 120.500 -0.004 0.000 2.502 98 R HA 0.343 4.681 4.340 -0.004 0.000 0.292 98 R C -0.105 176.191 176.300 -0.007 0.000 0.998 98 R CA 0.193 56.291 56.100 -0.003 0.000 1.056 98 R CB -0.222 30.076 30.300 -0.002 0.000 0.939 98 R HN 0.401 nan 8.270 nan 0.000 0.411 99 L N 3.462 124.682 121.223 -0.006 0.000 2.322 99 L HA 0.395 4.733 4.340 -0.004 0.000 0.279 99 L C 0.275 177.138 176.870 -0.012 0.000 1.036 99 L CA -0.440 54.393 54.840 -0.011 0.000 0.807 99 L CB 1.843 43.897 42.059 -0.009 0.000 1.226 99 L HN 0.825 nan 8.230 nan 0.000 0.433 100 S N 2.120 117.806 115.700 -0.024 0.000 2.607 100 S HA 0.759 5.226 4.470 -0.004 0.000 0.273 100 S C -0.886 173.673 174.600 -0.069 0.000 1.148 100 S CA -1.172 57.010 58.200 -0.030 0.000 0.833 100 S CB 2.266 65.451 63.200 -0.025 0.000 1.130 100 S HN 0.575 nan 8.310 nan 0.000 0.470 101 R N 0.454 120.896 120.500 -0.096 0.000 2.740 101 R HA 0.810 5.148 4.340 -0.004 0.000 0.282 101 R C -1.003 175.085 176.300 -0.355 0.000 0.969 101 R CA -0.621 55.329 56.100 -0.250 0.000 0.918 101 R CB 2.232 32.380 30.300 -0.253 0.000 1.175 101 R HN 0.940 nan 8.270 nan 0.000 0.464 102 S N 0.953 116.332 115.700 -0.536 0.000 2.549 102 S HA 0.614 5.082 4.470 -0.004 0.000 0.280 102 S C -1.332 172.898 174.600 -0.617 0.000 1.109 102 S CA -0.877 57.080 58.200 -0.404 0.000 0.905 102 S CB 1.135 64.233 63.200 -0.171 0.000 1.081 102 S HN 0.469 nan 8.310 nan 0.000 0.477 103 Y N 0.223 120.530 120.300 0.012 0.000 2.499 103 Y HA 0.810 5.357 4.550 -0.004 0.000 0.347 103 Y C 0.765 176.673 175.900 0.013 0.000 0.987 103 Y CA -0.537 57.571 58.100 0.014 0.000 1.044 103 Y CB 2.418 40.889 38.460 0.018 0.000 1.245 103 Y HN 1.126 nan 8.280 nan 0.000 0.461 104 G N 0.111 109.009 108.800 0.164 0.000 2.730 104 G HA2 0.695 4.653 3.960 -0.004 0.000 0.289 104 G HA3 0.695 4.653 3.960 -0.004 0.000 0.289 104 G C -1.396 173.559 174.900 0.091 0.000 1.341 104 G CA -0.984 44.174 45.100 0.096 0.000 0.932 104 G HN 0.796 nan 8.290 nan 0.000 0.481 105 A N -0.854 122.000 122.820 0.058 0.000 2.371 105 A HA 0.785 5.102 4.320 -0.004 0.000 0.257 105 A C 0.633 178.243 177.584 0.044 0.000 1.089 105 A CA 0.493 52.557 52.037 0.046 0.000 0.794 105 A CB 0.540 19.554 19.000 0.023 0.000 1.029 105 A HN 1.837 nan 8.150 nan 0.000 0.488 106 A N 2.185 125.034 122.820 0.048 0.000 2.282 106 A HA 0.767 5.085 4.320 -0.004 0.000 0.324 106 A C -1.699 175.910 177.584 0.041 0.000 1.119 106 A CA -1.641 50.426 52.037 0.050 0.000 0.880 106 A CB 0.067 19.107 19.000 0.067 0.000 1.294 106 A HN 0.519 nan 8.150 nan 0.000 0.493 107 P HA -0.168 nan 4.420 nan 0.000 0.214 107 P C 1.498 178.840 177.300 0.069 0.000 1.163 107 P CA 1.483 64.613 63.100 0.049 0.000 0.889 107 P CB 0.056 31.801 31.700 0.075 0.000 0.790 108 V N -0.701 119.286 119.914 0.121 0.000 2.688 108 V HA -0.271 3.847 4.120 -0.004 0.000 0.256 108 V C 1.941 178.114 176.094 0.131 0.000 1.084 108 V CA 1.849 64.262 62.300 0.188 0.000 1.103 108 V CB -1.261 30.654 31.823 0.154 0.000 0.688 108 V HN 0.216 nan 8.190 nan 0.000 0.480 109 C N -0.224 119.110 119.300 0.057 0.000 2.419 109 C HA -0.123 4.335 4.460 -0.004 0.000 0.283 109 C C 2.568 177.538 174.990 -0.033 0.000 1.373 109 C CA 1.433 60.467 59.018 0.026 0.000 1.781 109 C CB -1.243 26.507 27.740 0.016 0.000 1.886 109 C HN 0.690 nan 8.230 nan 0.000 0.520 110 K N 0.143 120.462 120.400 -0.135 0.000 2.147 110 K HA -0.129 4.189 4.320 -0.004 0.000 0.205 110 K C 0.932 177.292 176.600 -0.400 0.000 1.049 110 K CA 1.571 57.660 56.287 -0.330 0.000 0.936 110 K CB -0.185 31.985 32.500 -0.550 0.000 0.722 110 K HN 0.455 nan 8.250 nan 0.000 0.446 111 F N 0.305 120.271 119.950 0.027 0.000 2.693 111 F HA 0.206 4.731 4.527 -0.004 0.000 0.303 111 F C 0.977 176.795 175.800 0.030 0.000 1.097 111 F CA 0.103 58.120 58.000 0.029 0.000 1.330 111 F CB 0.487 39.508 39.000 0.036 0.000 1.067 111 F HN -0.070 nan 8.300 nan 0.000 0.565 112 L N -0.512 120.790 121.223 0.131 0.000 3.016 112 L HA 0.235 4.573 4.340 -0.004 0.000 0.267 112 L C 0.290 177.193 176.870 0.055 0.000 1.182 112 L CA 0.007 54.906 54.840 0.099 0.000 0.997 112 L CB 0.209 42.322 42.059 0.090 0.000 1.354 112 L HN 0.031 nan 8.230 nan 0.000 0.569 113 T N -3.708 110.863 114.554 0.029 0.000 2.906 113 T HA 0.539 4.886 4.350 -0.004 0.000 0.295 113 T C -2.884 171.817 174.700 0.001 0.000 1.061 113 T CA -2.285 59.820 62.100 0.010 0.000 1.000 113 T CB 1.923 70.786 68.868 -0.008 0.000 1.103 113 T HN -0.313 nan 8.240 nan 0.000 0.486 114 P HA 0.098 nan 4.420 nan 0.000 0.261 114 P C -0.281 177.009 177.300 -0.018 0.000 1.173 114 P CA 0.070 63.169 63.100 -0.001 0.000 0.760 114 P CB 0.268 31.968 31.700 -0.000 0.000 0.783 115 N N 2.587 121.277 118.700 -0.015 0.000 2.681 115 N HA 0.063 4.800 4.740 -0.004 0.000 0.311 115 N C 1.203 176.698 175.510 -0.026 0.000 1.303 115 N CA -0.495 52.535 53.050 -0.032 0.000 0.926 115 N CB -0.080 38.392 38.487 -0.025 0.000 1.136 115 N HN 0.365 nan 8.380 nan 0.000 0.592 116 E N -0.532 119.649 120.200 -0.031 0.000 2.147 116 E HA -0.265 4.083 4.350 -0.004 0.000 0.199 116 E C -0.260 176.328 176.600 -0.019 0.000 1.005 116 E CA 1.701 58.085 56.400 -0.026 0.000 0.810 116 E CB -0.534 29.147 29.700 -0.031 0.000 0.736 116 E HN 0.626 nan 8.360 nan 0.000 0.460 117 D N 0.258 120.647 120.400 -0.018 0.000 2.328 117 D HA 0.134 4.772 4.640 -0.004 0.000 0.221 117 D C 0.822 177.119 176.300 -0.004 0.000 1.072 117 D CA 0.768 54.760 54.000 -0.013 0.000 0.850 117 D CB 0.584 41.372 40.800 -0.021 0.000 0.922 117 D HN 0.454 nan 8.370 nan 0.000 0.516 118 G N 1.237 110.034 108.800 -0.004 0.000 2.147 118 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.244 118 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.244 118 G C 0.430 175.335 174.900 0.008 0.000 1.005 118 G CA 0.676 45.778 45.100 0.002 0.000 0.713 118 G HN 0.410 nan 8.290 nan 0.000 0.515 119 V N -3.063 116.856 119.914 0.008 0.000 3.102 119 V HA 1.031 5.149 4.120 -0.004 0.000 0.312 119 V C 0.041 176.156 176.094 0.035 0.000 1.135 119 V CA 0.293 62.604 62.300 0.018 0.000 1.022 119 V CB 1.922 33.751 31.823 0.009 0.000 1.056 119 V HN 1.924 nan 8.190 nan 0.000 0.436 120 S N 1.880 117.613 115.700 0.054 0.000 2.703 120 S HA 0.509 4.977 4.470 -0.004 0.000 0.273 120 S C -0.042 174.619 174.600 0.103 0.000 1.178 120 S CA -0.716 57.539 58.200 0.093 0.000 0.838 120 S CB 1.444 64.696 63.200 0.086 0.000 1.178 120 S HN 0.709 nan 8.310 nan 0.000 0.494 121 M N 1.094 120.775 119.600 0.135 0.000 2.563 121 M HA 0.335 4.812 4.480 -0.004 0.000 0.231 121 M C 1.835 178.202 176.300 0.113 0.000 1.136 121 M CA 0.605 55.985 55.300 0.133 0.000 1.026 121 M CB -1.593 31.091 32.600 0.140 0.000 1.597 121 M HN 0.856 nan 8.290 nan 0.000 0.495 122 A N 0.460 123.336 122.820 0.093 0.000 1.898 122 A HA 0.050 4.368 4.320 -0.004 0.000 0.216 122 A C 2.416 180.041 177.584 0.068 0.000 1.181 122 A CA 1.740 53.823 52.037 0.076 0.000 0.620 122 A CB -0.578 18.459 19.000 0.061 0.000 0.819 122 A HN 0.450 nan 8.150 nan 0.000 0.442 123 A N -0.150 122.707 122.820 0.061 0.000 1.940 123 A HA -0.093 4.225 4.320 -0.004 0.000 0.219 123 A C 2.143 179.757 177.584 0.049 0.000 1.176 123 A CA 1.553 53.616 52.037 0.043 0.000 0.631 123 A CB -0.611 18.405 19.000 0.026 0.000 0.814 123 A HN 0.481 nan 8.150 nan 0.000 0.446 124 L N -1.042 120.226 121.223 0.075 0.000 2.141 124 L HA -0.178 4.160 4.340 -0.004 0.000 0.209 124 L C 3.046 179.976 176.870 0.099 0.000 1.094 124 L CA 0.909 55.803 54.840 0.089 0.000 0.763 124 L CB -0.468 41.675 42.059 0.140 0.000 0.908 124 L HN 0.462 nan 8.230 nan 0.000 0.437 125 A N -0.054 122.823 122.820 0.095 0.000 1.930 125 A HA -0.114 4.204 4.320 -0.004 0.000 0.217 125 A C 2.204 179.843 177.584 0.093 0.000 1.175 125 A CA 1.129 53.221 52.037 0.092 0.000 0.627 125 A CB -0.473 18.573 19.000 0.078 0.000 0.815 125 A HN 0.358 nan 8.150 nan 0.000 0.443 126 L N -1.231 120.043 121.223 0.086 0.000 2.156 126 L HA -0.107 4.231 4.340 -0.004 0.000 0.208 126 L C 2.754 179.702 176.870 0.131 0.000 1.095 126 L CA 1.355 56.252 54.840 0.094 0.000 0.770 126 L CB -0.413 41.690 42.059 0.074 0.000 0.914 126 L HN 0.574 nan 8.230 nan 0.000 0.439 127 M N 0.087 119.759 119.600 0.120 0.000 2.081 127 M HA -0.164 4.313 4.480 -0.004 0.000 0.261 127 M C 2.005 178.455 176.300 0.250 0.000 1.075 127 M CA 1.738 57.139 55.300 0.168 0.000 1.133 127 M CB -0.161 32.474 32.600 0.058 0.000 1.330 127 M HN 0.227 nan 8.290 nan 0.000 0.414 128 N N 0.535 119.353 118.700 0.197 0.000 2.166 128 N HA -0.176 4.561 4.740 -0.004 0.000 0.186 128 N C 1.155 176.795 175.510 0.218 0.000 1.019 128 N CA 1.313 54.499 53.050 0.227 0.000 0.856 128 N CB -0.349 38.258 38.487 0.200 0.000 0.993 128 N HN 0.466 nan 8.380 nan 0.000 0.426 129 Q N 0.682 120.581 119.800 0.165 0.000 2.247 129 Q HA 0.141 4.479 4.340 -0.004 0.000 0.205 129 Q C -0.690 175.398 176.000 0.147 0.000 0.896 129 Q CA -0.075 55.807 55.803 0.132 0.000 0.950 129 Q CB 0.003 28.791 28.738 0.084 0.000 1.054 129 Q HN 0.290 nan 8.270 nan 0.000 0.482 130 D N -0.314 120.203 120.400 0.194 0.000 2.362 130 D HA -0.013 4.625 4.640 -0.004 0.000 0.242 130 D C 1.081 177.465 176.300 0.139 0.000 1.132 130 D CA 0.086 54.205 54.000 0.198 0.000 0.907 130 D CB 0.890 41.894 40.800 0.340 0.000 1.195 130 D HN -0.063 nan 8.370 nan 0.000 0.429 131 K N 1.681 122.151 120.400 0.116 0.000 2.063 131 K HA -0.155 4.163 4.320 -0.004 0.000 0.208 131 K C 1.663 178.307 176.600 0.073 0.000 1.048 131 K CA 1.085 57.437 56.287 0.108 0.000 0.928 131 K CB -0.098 32.464 32.500 0.102 0.000 0.713 131 K HN 0.370 nan 8.250 nan 0.000 0.442 132 V N 1.638 121.519 119.914 -0.055 0.000 2.324 132 V HA -0.275 3.843 4.120 -0.004 0.000 0.250 132 V C 2.229 178.219 176.094 -0.173 0.000 1.060 132 V CA 1.771 63.923 62.300 -0.246 0.000 1.042 132 V CB -0.310 31.021 31.823 -0.820 0.000 0.650 132 V HN 0.375 nan 8.190 nan 0.000 0.450 133 L N -1.394 119.744 121.223 -0.142 0.000 2.341 133 L HA -0.019 4.319 4.340 -0.004 0.000 0.214 133 L C 2.401 179.436 176.870 0.275 0.000 1.115 133 L CA 0.487 55.327 54.840 -0.001 0.000 0.820 133 L CB -0.326 41.716 42.059 -0.028 0.000 0.944 133 L HN 0.304 nan 8.230 nan 0.000 0.452 134 M N -0.408 119.352 119.600 0.267 0.000 2.229 134 M HA -0.174 4.303 4.480 -0.004 0.000 0.264 134 M C 2.030 178.465 176.300 0.224 0.000 1.063 134 M CA 1.285 56.788 55.300 0.339 0.000 1.114 134 M CB -0.830 31.891 32.600 0.201 0.000 1.387 134 M HN 0.123 nan 8.290 nan 0.000 0.420 135 E N 0.692 121.038 120.200 0.243 0.000 2.097 135 E HA -0.136 4.212 4.350 -0.004 0.000 0.196 135 E C 1.929 178.663 176.600 0.222 0.000 1.000 135 E CA 1.903 58.486 56.400 0.305 0.000 0.804 135 E CB -0.084 29.703 29.700 0.145 0.000 0.740 135 E HN 0.378 nan 8.360 nan 0.000 0.454 136 S N -0.394 115.373 115.700 0.111 0.000 2.387 136 S HA -0.192 4.276 4.470 -0.004 0.000 0.230 136 S C 1.493 175.996 174.600 -0.163 0.000 1.035 136 S CA 1.411 59.601 58.200 -0.016 0.000 1.014 136 S CB -0.612 62.558 63.200 -0.051 0.000 0.836 136 S HN 0.478 nan 8.310 nan 0.000 0.466 137 W N 0.406 121.617 121.300 -0.150 0.000 2.421 137 W HA -0.036 4.622 4.660 -0.004 0.000 0.270 137 W C 1.405 177.727 176.519 -0.329 0.000 1.233 137 W CA 0.125 57.301 57.345 -0.280 0.000 1.226 137 W CB -0.637 28.593 29.460 -0.384 0.000 1.121 137 W HN 0.335 nan 8.180 nan 0.000 0.579 138 Y N -2.194 118.127 120.300 0.035 0.000 2.583 138 Y HA -0.078 4.470 4.550 -0.003 0.000 0.293 138 Y C 0.908 176.471 175.900 -0.563 0.000 1.157 138 Y CA 0.519 58.456 58.100 -0.270 0.000 1.315 138 Y CB -1.004 37.206 38.460 -0.417 0.000 1.021 138 Y HN 0.073 nan 8.280 nan 0.000 0.536 139 Y N -2.663 117.654 120.300 0.028 0.000 2.527 139 Y HA 0.144 4.692 4.550 -0.003 0.000 0.247 139 Y C 1.664 177.525 175.900 -0.065 0.000 1.138 139 Y CA -0.683 57.397 58.100 -0.033 0.000 1.228 139 Y CB 0.035 38.443 38.460 -0.086 0.000 1.252 139 Y HN 0.037 nan 8.280 nan 0.000 0.531 140 L N 1.857 123.092 121.223 0.020 0.000 2.012 140 L HA -0.223 4.115 4.340 -0.004 0.000 0.210 140 L C 2.330 179.199 176.870 -0.002 0.000 1.073 140 L CA 2.063 56.890 54.840 -0.022 0.000 0.748 140 L CB -0.598 41.458 42.059 -0.006 0.000 0.891 140 L HN 0.234 nan 8.230 nan 0.000 0.431 141 K N -1.386 119.017 120.400 0.005 0.000 2.044 141 K HA -0.218 4.100 4.320 -0.004 0.000 0.210 141 K C 1.675 178.278 176.600 0.005 0.000 1.049 141 K CA 1.796 58.083 56.287 -0.000 0.000 0.927 141 K CB -0.936 31.559 32.500 -0.008 0.000 0.713 141 K HN 0.279 nan 8.250 nan 0.000 0.443 142 D N 1.657 122.071 120.400 0.023 0.000 2.104 142 D HA -0.149 4.488 4.640 -0.004 0.000 0.194 142 D C 2.127 178.438 176.300 0.018 0.000 0.994 142 D CA 1.857 55.879 54.000 0.036 0.000 0.830 142 D CB -0.431 40.426 40.800 0.095 0.000 0.959 142 D HN 0.428 nan 8.370 nan 0.000 0.452 143 A N 0.591 123.419 122.820 0.013 0.000 1.933 143 A HA -0.142 4.175 4.320 -0.004 0.000 0.218 143 A C 2.534 180.108 177.584 -0.017 0.000 1.175 143 A CA 1.231 53.261 52.037 -0.012 0.000 0.628 143 A CB -0.726 18.253 19.000 -0.034 0.000 0.814 143 A HN 0.158 nan 8.150 nan 0.000 0.444 144 V N 0.094 119.999 119.914 -0.016 0.000 2.295 144 V HA -0.241 3.877 4.120 -0.004 0.000 0.246 144 V C 2.531 178.618 176.094 -0.012 0.000 1.049 144 V CA 1.983 64.273 62.300 -0.017 0.000 1.024 144 V CB -0.648 31.166 31.823 -0.015 0.000 0.648 144 V HN 0.582 nan 8.190 nan 0.000 0.447 145 L N -0.314 120.904 121.223 -0.008 0.000 2.109 145 L HA -0.067 4.271 4.340 -0.004 0.000 0.207 145 L C 1.889 178.755 176.870 -0.007 0.000 1.086 145 L CA 1.270 56.106 54.840 -0.007 0.000 0.760 145 L CB -0.489 41.567 42.059 -0.005 0.000 0.910 145 L HN 0.377 nan 8.230 nan 0.000 0.437 146 D N -0.811 119.586 120.400 -0.006 0.000 2.423 146 D HA 0.230 4.868 4.640 -0.004 0.000 0.212 146 D C 1.068 177.361 176.300 -0.010 0.000 1.060 146 D CA 0.933 54.929 54.000 -0.007 0.000 0.872 146 D CB 0.785 41.582 40.800 -0.005 0.000 1.012 146 D HN 0.250 nan 8.370 nan 0.000 0.503 147 G N -0.013 108.779 108.800 -0.013 0.000 2.712 147 G HA2 0.377 4.335 3.960 -0.004 0.000 0.683 147 G HA3 0.377 4.335 3.960 -0.004 0.000 0.683 147 G C 0.317 175.205 174.900 -0.019 0.000 1.320 147 G CA -0.411 44.679 45.100 -0.016 0.000 0.847 147 G HN 0.919 nan 8.290 nan 0.000 0.553 148 G N -1.578 107.210 108.800 -0.021 0.000 2.549 148 G HA2 0.340 4.297 3.960 -0.004 0.000 0.404 148 G HA3 0.340 4.297 3.960 -0.004 0.000 0.404 148 G C -0.424 174.453 174.900 -0.038 0.000 1.292 148 G CA -0.068 45.018 45.100 -0.024 0.000 0.935 148 G HN 1.740 nan 8.290 nan 0.000 0.512 149 I N 1.432 121.977 120.570 -0.042 0.000 2.378 149 I HA 0.317 4.485 4.170 -0.004 0.000 0.291 149 I C -1.490 174.590 176.117 -0.062 0.000 0.992 149 I CA -2.248 59.016 61.300 -0.060 0.000 1.154 149 I CB 2.428 40.399 38.000 -0.048 0.000 1.315 149 I HN 0.283 nan 8.210 nan 0.000 0.448 150 P HA -0.203 nan 4.420 nan 0.000 0.215 150 P C 1.597 178.848 177.300 -0.082 0.000 1.153 150 P CA 1.348 64.406 63.100 -0.070 0.000 0.853 150 P CB 0.144 31.760 31.700 -0.140 0.000 0.788 151 F N 0.975 120.838 119.950 -0.145 0.000 2.069 151 F HA -0.265 4.260 4.527 -0.003 0.000 0.298 151 F C 1.745 177.501 175.800 -0.073 0.000 1.113 151 F CA 1.821 59.786 58.000 -0.059 0.000 1.214 151 F CB -0.938 38.015 39.000 -0.079 0.000 0.978 151 F HN -0.160 nan 8.300 nan 0.000 0.474 152 N N 0.620 119.370 118.700 0.084 0.000 2.104 152 N HA -0.199 4.538 4.740 -0.004 0.000 0.190 152 N C 1.597 176.983 175.510 -0.206 0.000 1.024 152 N CA 1.794 54.841 53.050 -0.004 0.000 0.853 152 N CB -0.398 38.102 38.487 0.022 0.000 1.008 152 N HN 0.323 nan 8.380 nan 0.000 0.424 153 K N -0.006 120.229 120.400 -0.276 0.000 2.211 153 K HA -0.010 4.308 4.320 -0.004 0.000 0.204 153 K C 1.781 177.900 176.600 -0.801 0.000 1.047 153 K CA 1.236 57.272 56.287 -0.418 0.000 0.935 153 K CB -0.058 32.241 32.500 -0.335 0.000 0.728 153 K HN 0.228 nan 8.250 nan 0.000 0.452 154 A N -0.338 121.886 122.820 -0.992 0.000 1.997 154 A HA -0.000 4.317 4.320 -0.004 0.000 0.212 154 A C 1.269 178.223 177.584 -1.050 0.000 1.178 154 A CA 0.677 51.956 52.037 -1.263 0.000 0.698 154 A CB -0.090 18.185 19.000 -1.208 0.000 0.842 154 A HN 0.247 nan 8.150 nan 0.000 0.458 155 Y N -1.143 118.765 120.300 -0.654 0.000 2.444 155 Y HA 0.373 4.921 4.550 -0.003 0.000 0.249 155 Y C 1.759 177.526 175.900 -0.222 0.000 1.134 155 Y CA 0.028 57.845 58.100 -0.473 0.000 1.261 155 Y CB 0.382 38.411 38.460 -0.717 0.000 1.143 155 Y HN 0.397 nan 8.280 nan 0.000 0.523 156 G N 1.428 110.169 108.800 -0.100 0.000 2.153 156 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.252 156 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.252 156 G C 0.073 174.997 174.900 0.040 0.000 0.994 156 G CA 0.762 45.840 45.100 -0.037 0.000 0.698 156 G HN 0.402 nan 8.290 nan 0.000 0.521 157 M N -2.077 117.582 119.600 0.099 0.000 2.833 157 M HA 0.685 5.162 4.480 -0.004 0.000 0.270 157 M C 0.083 176.510 176.300 0.211 0.000 1.209 157 M CA -0.385 54.999 55.300 0.140 0.000 0.826 157 M CB 1.051 33.749 32.600 0.164 0.000 1.657 157 M HN 0.845 nan 8.290 nan 0.000 0.492 158 S N 0.945 116.720 115.700 0.125 0.000 2.614 158 S HA 0.643 5.111 4.470 -0.004 0.000 0.265 158 S C 1.083 175.575 174.600 -0.179 0.000 1.303 158 S CA -0.054 58.154 58.200 0.014 0.000 1.000 158 S CB 1.341 64.526 63.200 -0.025 0.000 0.935 158 S HN 1.063 nan 8.310 nan 0.000 0.551 159 A N 1.403 123.777 122.820 -0.744 0.000 1.892 159 A HA 0.001 4.318 4.320 -0.004 0.000 0.218 159 A C 1.752 178.625 177.584 -1.185 0.000 1.188 159 A CA 1.617 52.769 52.037 -1.476 0.000 0.631 159 A CB -1.277 16.709 19.000 -1.690 0.000 0.822 159 A HN 0.822 nan 8.150 nan 0.000 0.447 160 F N 0.319 119.840 119.950 -0.715 0.000 2.216 160 F HA -0.085 4.440 4.527 -0.003 0.000 0.300 160 F C 2.387 178.012 175.800 -0.292 0.000 1.085 160 F CA 1.366 59.021 58.000 -0.576 0.000 1.326 160 F CB -0.659 38.222 39.000 -0.197 0.000 1.027 160 F HN 0.353 nan 8.300 nan 0.000 0.497 161 E N -1.326 118.861 120.200 -0.022 0.000 2.152 161 E HA -0.233 4.115 4.350 -0.004 0.000 0.192 161 E C 1.918 178.482 176.600 -0.060 0.000 0.983 161 E CA 1.041 57.436 56.400 -0.008 0.000 0.818 161 E CB -0.436 29.294 29.700 0.049 0.000 0.758 161 E HN 0.467 nan 8.360 nan 0.000 0.467 162 Y N 1.435 121.648 120.300 -0.145 0.000 2.181 162 Y HA -0.243 4.305 4.550 -0.003 0.000 0.288 162 Y C 1.945 177.845 175.900 0.001 0.000 1.146 162 Y CA 1.953 60.014 58.100 -0.064 0.000 1.164 162 Y CB -0.321 38.135 38.460 -0.007 0.000 0.982 162 Y HN 0.144 nan 8.280 nan 0.000 0.515 163 H N -1.662 117.359 119.070 -0.080 0.000 2.357 163 H HA -0.197 4.357 4.556 -0.004 0.000 0.296 163 H C 2.291 177.455 175.328 -0.273 0.000 1.108 163 H CA 0.540 56.540 56.048 -0.080 0.000 1.273 163 H CB -0.569 29.219 29.762 0.043 0.000 1.367 163 H HN 0.503 nan 8.280 nan 0.000 0.498 164 G N -0.141 108.406 108.800 -0.421 0.000 2.535 164 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.218 164 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.218 164 G C 1.721 176.429 174.900 -0.320 0.000 1.122 164 G CA 1.388 46.100 45.100 -0.646 0.000 0.769 164 G HN 0.543 nan 8.290 nan 0.000 0.549 165 T N -4.061 110.294 114.554 -0.332 0.000 3.001 165 T HA 0.149 4.497 4.350 -0.004 0.000 0.251 165 T C 0.344 174.857 174.700 -0.312 0.000 1.040 165 T CA 0.277 62.199 62.100 -0.296 0.000 0.985 165 T CB 0.567 69.253 68.868 -0.303 0.000 1.011 165 T HN 0.015 nan 8.240 nan 0.000 0.509 166 D N 1.916 122.091 120.400 -0.374 0.000 2.438 166 D HA 0.380 5.018 4.640 -0.004 0.000 0.257 166 D C -2.108 174.169 176.300 -0.038 0.000 1.148 166 D CA -2.340 51.532 54.000 -0.213 0.000 0.902 166 D CB 2.075 42.697 40.800 -0.296 0.000 1.062 166 D HN -0.037 nan 8.370 nan 0.000 0.518 167 P HA -0.160 nan 4.420 nan 0.000 0.214 167 P C 1.481 178.807 177.300 0.043 0.000 1.163 167 P CA 0.986 64.094 63.100 0.013 0.000 0.889 167 P CB 0.332 32.038 31.700 0.009 0.000 0.790 168 R N -1.142 119.401 120.500 0.072 0.000 2.097 168 R HA -0.201 4.137 4.340 -0.004 0.000 0.236 168 R C 2.211 178.593 176.300 0.136 0.000 1.135 168 R CA 1.852 58.012 56.100 0.100 0.000 0.934 168 R CB -1.146 29.230 30.300 0.126 0.000 0.846 168 R HN 0.090 nan 8.270 nan 0.000 0.431 169 F N 2.015 121.998 119.950 0.055 0.000 2.234 169 F HA -0.154 4.371 4.527 -0.003 0.000 0.299 169 F C 2.026 177.837 175.800 0.018 0.000 1.087 169 F CA 1.866 59.910 58.000 0.073 0.000 1.340 169 F CB -0.605 38.491 39.000 0.159 0.000 1.031 169 F HN 0.176 nan 8.300 nan 0.000 0.500 170 N N 0.343 119.006 118.700 -0.061 0.000 2.094 170 N HA -0.215 4.523 4.740 -0.004 0.000 0.191 170 N C 1.956 177.377 175.510 -0.149 0.000 1.023 170 N CA 1.783 54.739 53.050 -0.158 0.000 0.857 170 N CB -0.139 38.354 38.487 0.010 0.000 1.013 170 N HN 0.274 nan 8.380 nan 0.000 0.426 171 R N -0.367 120.082 120.500 -0.085 0.000 2.066 171 R HA -0.018 4.319 4.340 -0.004 0.000 0.232 171 R C 2.155 178.388 176.300 -0.112 0.000 1.131 171 R CA 1.339 57.402 56.100 -0.061 0.000 0.955 171 R CB -0.685 29.602 30.300 -0.020 0.000 0.851 171 R HN 0.103 nan 8.270 nan 0.000 0.432 172 V N 1.157 120.976 119.914 -0.158 0.000 2.380 172 V HA -0.285 3.833 4.120 -0.004 0.000 0.251 172 V C 1.986 177.909 176.094 -0.285 0.000 1.063 172 V CA 1.931 64.123 62.300 -0.180 0.000 1.055 172 V CB -0.558 31.187 31.823 -0.130 0.000 0.657 172 V HN 0.222 nan 8.190 nan 0.000 0.455 173 F N 1.623 121.184 119.950 -0.649 0.000 2.084 173 F HA -0.144 4.381 4.527 -0.004 0.000 0.296 173 F C 2.375 178.030 175.800 -0.242 0.000 1.111 173 F CA 1.947 59.609 58.000 -0.563 0.000 1.224 173 F CB -0.351 38.112 39.000 -0.895 0.000 0.991 173 F HN 0.195 nan 8.300 nan 0.000 0.471 174 N N 0.498 119.144 118.700 -0.090 0.000 2.166 174 N HA -0.190 4.548 4.740 -0.004 0.000 0.186 174 N C 1.782 177.232 175.510 -0.099 0.000 1.019 174 N CA 1.409 54.428 53.050 -0.052 0.000 0.856 174 N CB -0.570 37.938 38.487 0.035 0.000 0.993 174 N HN 0.353 nan 8.380 nan 0.000 0.426 175 E N 0.671 120.814 120.200 -0.096 0.000 2.072 175 E HA -0.036 4.312 4.350 -0.004 0.000 0.191 175 E C 1.945 178.501 176.600 -0.073 0.000 0.985 175 E CA 1.320 57.684 56.400 -0.059 0.000 0.801 175 E CB -0.756 28.919 29.700 -0.042 0.000 0.750 175 E HN 0.347 nan 8.360 nan 0.000 0.452 176 G N 0.336 109.052 108.800 -0.140 0.000 2.421 176 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.216 176 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.216 176 G C 1.478 176.326 174.900 -0.085 0.000 1.171 176 G CA 1.196 46.229 45.100 -0.112 0.000 0.775 176 G HN 0.171 nan 8.290 nan 0.000 0.543 177 M N 0.584 120.055 119.600 -0.214 0.000 2.086 177 M HA 0.025 4.502 4.480 -0.004 0.000 0.261 177 M C 2.322 178.626 176.300 0.006 0.000 1.067 177 M CA 1.326 56.570 55.300 -0.093 0.000 1.116 177 M CB -1.066 31.419 32.600 -0.191 0.000 1.348 177 M HN 0.302 nan 8.290 nan 0.000 0.407 178 K N 0.376 120.766 120.400 -0.017 0.000 2.032 178 K HA -0.173 4.145 4.320 -0.004 0.000 0.209 178 K C 1.805 178.410 176.600 0.008 0.000 1.048 178 K CA 1.494 57.784 56.287 0.005 0.000 0.927 178 K CB -0.111 32.399 32.500 0.017 0.000 0.712 178 K HN 0.382 nan 8.250 nan 0.000 0.441 179 N N 0.005 118.715 118.700 0.018 0.000 2.061 179 N HA -0.240 4.497 4.740 -0.004 0.000 0.193 179 N C 1.958 177.480 175.510 0.020 0.000 1.030 179 N CA 1.300 54.364 53.050 0.023 0.000 0.856 179 N CB -0.404 38.107 38.487 0.040 0.000 1.023 179 N HN 0.395 nan 8.380 nan 0.000 0.424 180 H N 1.104 120.146 119.070 -0.046 0.000 2.387 180 H HA 0.013 4.567 4.556 -0.004 0.000 0.299 180 H C 1.808 177.027 175.328 -0.181 0.000 1.090 180 H CA 1.233 57.219 56.048 -0.103 0.000 1.332 180 H CB 0.274 29.970 29.762 -0.110 0.000 1.386 180 H HN 0.097 nan 8.280 nan 0.000 0.516 181 S N 0.647 116.324 115.700 -0.039 0.000 2.345 181 S HA -0.082 4.386 4.470 -0.004 0.000 0.220 181 S C 2.449 176.957 174.600 -0.153 0.000 1.031 181 S CA 1.022 59.156 58.200 -0.111 0.000 0.996 181 S CB -0.224 62.939 63.200 -0.062 0.000 0.882 181 S HN 0.355 nan 8.310 nan 0.000 0.445 182 I N 1.435 121.939 120.570 -0.109 0.000 2.185 182 I HA -0.258 3.910 4.170 -0.004 0.000 0.246 182 I C 2.006 178.044 176.117 -0.132 0.000 1.088 182 I CA 1.403 62.639 61.300 -0.105 0.000 1.347 182 I CB -0.477 37.486 38.000 -0.062 0.000 1.041 182 I HN 0.283 nan 8.210 nan 0.000 0.415 183 I N 0.060 120.534 120.570 -0.159 0.000 2.233 183 I HA -0.253 3.915 4.170 -0.004 0.000 0.243 183 I C 2.372 178.343 176.117 -0.244 0.000 1.093 183 I CA 1.029 62.222 61.300 -0.178 0.000 1.380 183 I CB -0.217 37.684 38.000 -0.166 0.000 1.067 183 I HN 0.134 nan 8.210 nan 0.000 0.413 184 I N 0.692 121.058 120.570 -0.339 0.000 2.315 184 I HA -0.194 3.974 4.170 -0.004 0.000 0.248 184 I C 2.585 178.557 176.117 -0.243 0.000 1.117 184 I CA 1.645 62.744 61.300 -0.334 0.000 1.404 184 I CB -1.572 36.160 38.000 -0.446 0.000 1.071 184 I HN 0.239 nan 8.210 nan 0.000 0.419 185 T N 0.747 115.176 114.554 -0.208 0.000 2.788 185 T HA -0.225 4.122 4.350 -0.004 0.000 0.268 185 T C 1.964 176.575 174.700 -0.149 0.000 1.044 185 T CA 1.474 63.477 62.100 -0.160 0.000 1.139 185 T CB -0.136 68.640 68.868 -0.154 0.000 0.867 185 T HN 0.279 nan 8.240 nan 0.000 0.454 186 K N 0.957 121.260 120.400 -0.161 0.000 2.009 186 K HA -0.143 4.175 4.320 -0.004 0.000 0.210 186 K C 2.299 178.794 176.600 -0.175 0.000 1.049 186 K CA 1.193 57.389 56.287 -0.152 0.000 0.929 186 K CB 0.030 32.442 32.500 -0.148 0.000 0.714 186 K HN -0.006 nan 8.250 nan 0.000 0.440 187 K N 0.729 120.993 120.400 -0.227 0.000 2.148 187 K HA -0.135 4.183 4.320 -0.004 0.000 0.204 187 K C 2.068 178.555 176.600 -0.187 0.000 1.050 187 K CA 0.699 56.831 56.287 -0.259 0.000 0.942 187 K CB -0.351 31.929 32.500 -0.367 0.000 0.724 187 K HN 0.179 nan 8.250 nan 0.000 0.446 188 L N 1.214 122.344 121.223 -0.155 0.000 2.017 188 L HA -0.101 4.236 4.340 -0.004 0.000 0.208 188 L C 1.898 178.761 176.870 -0.013 0.000 1.073 188 L CA 1.515 56.304 54.840 -0.085 0.000 0.745 188 L CB -0.538 41.490 42.059 -0.051 0.000 0.894 188 L HN 0.057 nan 8.230 nan 0.000 0.432 189 L N -0.600 120.595 121.223 -0.047 0.000 2.549 189 L HA -0.134 4.204 4.340 -0.004 0.000 0.230 189 L C 1.964 178.758 176.870 -0.126 0.000 1.162 189 L CA 0.783 55.564 54.840 -0.098 0.000 0.834 189 L CB -0.500 41.384 42.059 -0.291 0.000 0.947 189 L HN 0.458 nan 8.230 nan 0.000 0.452 190 E N -0.588 119.546 120.200 -0.110 0.000 2.372 190 E HA 0.068 4.416 4.350 -0.004 0.000 0.201 190 E C 1.762 178.283 176.600 -0.131 0.000 0.938 190 E CA 0.278 56.629 56.400 -0.082 0.000 0.944 190 E CB 0.357 30.005 29.700 -0.087 0.000 0.937 190 E HN 0.443 nan 8.360 nan 0.000 0.495 191 L N -0.252 120.868 121.223 -0.171 0.000 2.664 191 L HA 0.243 4.580 4.340 -0.004 0.000 0.233 191 L C -0.114 176.592 176.870 -0.273 0.000 1.113 191 L CA -0.144 54.577 54.840 -0.198 0.000 0.896 191 L CB 0.503 42.485 42.059 -0.128 0.000 1.163 191 L HN 0.065 nan 8.230 nan 0.000 0.497 192 Y N 0.128 120.162 120.300 -0.444 0.000 2.350 192 Y HA 0.392 4.940 4.550 -0.004 0.000 0.338 192 Y C 0.338 175.964 175.900 -0.456 0.000 0.961 192 Y CA -0.940 56.901 58.100 -0.431 0.000 1.100 192 Y CB 0.766 39.043 38.460 -0.304 0.000 1.179 192 Y HN 0.030 nan 8.280 nan 0.000 0.454 193 H N 3.904 122.551 119.070 -0.705 0.000 2.469 193 H HA 0.269 4.822 4.556 -0.004 0.000 0.286 193 H C 1.336 176.200 175.328 -0.774 0.000 1.106 193 H CA 0.390 56.133 56.048 -0.507 0.000 1.055 193 H CB 0.470 30.081 29.762 -0.251 0.000 1.618 193 H HN 0.954 nan 8.280 nan 0.000 0.559 194 G N -0.305 107.585 108.800 -1.517 0.000 2.813 194 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.209 194 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.209 194 G C 0.604 175.129 174.900 -0.624 0.000 1.150 194 G CA -0.028 44.435 45.100 -1.063 0.000 0.785 194 G HN 0.146 nan 8.290 nan 0.000 0.535 195 F N 1.130 120.902 119.950 -0.296 0.000 2.765 195 F HA 0.313 4.838 4.527 -0.004 0.000 0.302 195 F C 1.183 176.585 175.800 -0.663 0.000 1.111 195 F CA -0.991 56.780 58.000 -0.382 0.000 1.359 195 F CB 0.020 38.798 39.000 -0.368 0.000 1.097 195 F HN 0.098 nan 8.300 nan 0.000 0.577 196 E N -0.223 119.742 120.200 -0.392 0.000 2.390 196 E HA 0.360 4.707 4.350 -0.004 0.000 0.261 196 E C 1.226 177.728 176.600 -0.163 0.000 1.076 196 E CA 0.327 56.548 56.400 -0.298 0.000 0.905 196 E CB 0.397 30.028 29.700 -0.116 0.000 0.984 196 E HN 0.271 nan 8.360 nan 0.000 0.427 197 G N 1.927 110.670 108.800 -0.095 0.000 2.283 197 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.280 197 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.280 197 G C -0.059 174.810 174.900 -0.052 0.000 1.029 197 G CA 0.143 45.211 45.100 -0.054 0.000 0.840 197 G HN 0.320 nan 8.290 nan 0.000 0.505 198 L N -1.030 120.152 121.223 -0.069 0.000 2.375 198 L HA 0.680 5.018 4.340 -0.004 0.000 0.268 198 L C 1.520 178.380 176.870 -0.016 0.000 1.058 198 L CA 0.235 55.052 54.840 -0.038 0.000 0.803 198 L CB 1.533 43.568 42.059 -0.040 0.000 1.212 198 L HN 0.199 nan 8.230 nan 0.000 0.451 199 G N 0.258 109.055 108.800 -0.005 0.000 2.478 199 G HA2 0.081 4.039 3.960 -0.004 0.000 0.211 199 G HA3 0.081 4.039 3.960 -0.004 0.000 0.211 199 G C -0.176 174.723 174.900 -0.002 0.000 1.726 199 G CA 0.127 45.227 45.100 -0.001 0.000 0.725 199 G HN 0.465 nan 8.290 nan 0.000 0.654 200 T N 1.590 116.143 114.554 -0.002 0.000 2.743 200 T HA 0.518 4.866 4.350 -0.004 0.000 0.292 200 T C -1.192 173.507 174.700 -0.002 0.000 0.972 200 T CA -0.158 61.938 62.100 -0.007 0.000 0.967 200 T CB 1.636 70.497 68.868 -0.013 0.000 0.926 200 T HN 0.212 nan 8.240 nan 0.000 0.459 201 L N 6.025 127.241 121.223 -0.011 0.000 2.287 201 L HA 0.648 4.985 4.340 -0.004 0.000 0.287 201 L C -0.897 175.960 176.870 -0.022 0.000 1.022 201 L CA -0.492 54.343 54.840 -0.009 0.000 0.814 201 L CB 1.063 43.093 42.059 -0.047 0.000 1.217 201 L HN 0.380 nan 8.230 nan 0.000 0.420 202 V N 4.371 124.281 119.914 -0.006 0.000 2.370 202 V HA 0.365 4.482 4.120 -0.004 0.000 0.283 202 V C -0.512 175.591 176.094 0.015 0.000 1.023 202 V CA -0.638 61.658 62.300 -0.006 0.000 0.857 202 V CB 1.377 33.179 31.823 -0.035 0.000 0.985 202 V HN 0.683 nan 8.190 nan 0.000 0.443 203 D N 4.196 124.615 120.400 0.031 0.000 2.396 203 D HA 0.283 4.921 4.640 -0.004 0.000 0.225 203 D C -0.373 175.996 176.300 0.114 0.000 1.121 203 D CA -0.091 53.934 54.000 0.042 0.000 0.853 203 D CB 1.638 42.441 40.800 0.006 0.000 1.043 203 D HN 0.266 nan 8.370 nan 0.000 0.500 204 V N 3.459 123.444 119.914 0.118 0.000 2.455 204 V HA 0.425 4.543 4.120 -0.004 0.000 0.273 204 V C 1.431 177.593 176.094 0.115 0.000 1.045 204 V CA 0.223 62.637 62.300 0.191 0.000 0.976 204 V CB 0.916 32.821 31.823 0.136 0.000 0.993 204 V HN 0.863 nan 8.190 nan 0.000 0.475 205 G N 4.319 113.159 108.800 0.067 0.000 2.272 205 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.280 205 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.280 205 G C 0.868 175.798 174.900 0.050 0.000 1.067 205 G CA 0.186 45.284 45.100 -0.002 0.000 0.902 205 G HN 1.316 nan 8.290 nan 0.000 0.500 206 G N -0.532 108.300 108.800 0.052 0.000 2.776 206 G HA2 0.479 4.437 3.960 -0.004 0.000 0.209 206 G HA3 0.479 4.437 3.960 -0.004 0.000 0.209 206 G C 1.730 176.669 174.900 0.065 0.000 1.145 206 G CA 1.458 46.593 45.100 0.059 0.000 0.791 206 G HN 2.142 nan 8.290 nan 0.000 0.530 207 G N -0.342 108.494 108.800 0.060 0.000 2.547 207 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.271 207 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.271 207 G C 1.278 176.221 174.900 0.072 0.000 1.209 207 G CA 1.623 46.770 45.100 0.077 0.000 0.959 207 G HN 1.232 nan 8.290 nan 0.000 0.563 208 V N -1.056 118.912 119.914 0.089 0.000 3.241 208 V HA 0.410 4.527 4.120 -0.004 0.000 0.269 208 V C 2.333 178.596 176.094 0.282 0.000 1.151 208 V CA 1.850 64.226 62.300 0.126 0.000 1.158 208 V CB -0.657 31.239 31.823 0.121 0.000 0.764 208 V HN 2.955 nan 8.190 nan 0.000 0.508 209 G N -0.768 108.146 108.800 0.190 0.000 2.175 209 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.244 209 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.244 209 G C 1.013 175.755 174.900 -0.265 0.000 0.982 209 G CA 0.478 45.657 45.100 0.132 0.000 0.641 209 G HN 1.337 nan 8.290 nan 0.000 0.527 210 A N -0.141 122.559 122.820 -0.199 0.000 1.940 210 A HA 0.107 4.425 4.320 -0.004 0.000 0.219 210 A C 2.463 179.853 177.584 -0.323 0.000 1.176 210 A CA 2.892 54.720 52.037 -0.348 0.000 0.631 210 A CB -0.840 18.098 19.000 -0.104 0.000 0.814 210 A HN 0.834 nan 8.150 nan 0.000 0.446 211 T N -0.903 113.526 114.554 -0.207 0.000 2.674 211 T HA -0.132 4.216 4.350 -0.004 0.000 0.265 211 T C 1.852 176.408 174.700 -0.240 0.000 1.039 211 T CA 1.542 63.527 62.100 -0.192 0.000 1.150 211 T CB -0.569 68.219 68.868 -0.132 0.000 0.864 211 T HN 0.192 nan 8.240 nan 0.000 0.427 212 V N 1.244 121.018 119.914 -0.232 0.000 2.515 212 V HA -0.030 4.087 4.120 -0.004 0.000 0.250 212 V C 2.603 178.534 176.094 -0.271 0.000 1.058 212 V CA 1.653 63.812 62.300 -0.234 0.000 1.064 212 V CB -0.947 30.781 31.823 -0.159 0.000 0.675 212 V HN 0.514 nan 8.190 nan 0.000 0.461 213 A N 0.064 122.633 122.820 -0.417 0.000 1.858 213 A HA -0.096 4.222 4.320 -0.004 0.000 0.216 213 A C 2.453 179.865 177.584 -0.287 0.000 1.190 213 A CA 2.189 53.931 52.037 -0.491 0.000 0.617 213 A CB -1.114 17.138 19.000 -1.248 0.000 0.827 213 A HN 0.777 nan 8.150 nan 0.000 0.443 214 A N -0.191 122.461 122.820 -0.279 0.000 1.908 214 A HA -0.107 4.211 4.320 -0.004 0.000 0.218 214 A C 2.124 179.639 177.584 -0.115 0.000 1.181 214 A CA 1.642 53.579 52.037 -0.167 0.000 0.627 214 A CB -0.617 18.285 19.000 -0.164 0.000 0.818 214 A HN 0.522 nan 8.150 nan 0.000 0.445 215 I N -0.565 119.909 120.570 -0.160 0.000 2.353 215 I HA -0.193 3.975 4.170 -0.004 0.000 0.248 215 I C 2.854 178.982 176.117 0.019 0.000 1.119 215 I CA 0.898 62.130 61.300 -0.115 0.000 1.417 215 I CB -0.299 37.473 38.000 -0.380 0.000 1.078 215 I HN 0.346 nan 8.210 nan 0.000 0.421 216 A N 0.725 123.514 122.820 -0.051 0.000 2.015 216 A HA -0.028 4.290 4.320 -0.004 0.000 0.219 216 A C 2.477 180.075 177.584 0.023 0.000 1.163 216 A CA 1.554 53.591 52.037 0.001 0.000 0.646 216 A CB -0.501 18.473 19.000 -0.044 0.000 0.806 216 A HN 0.418 nan 8.150 nan 0.000 0.448 217 A N -1.723 121.094 122.820 -0.006 0.000 1.970 217 A HA -0.113 4.204 4.320 -0.004 0.000 0.216 217 A C 2.082 179.649 177.584 -0.028 0.000 1.170 217 A CA 1.418 53.448 52.037 -0.012 0.000 0.645 217 A CB -0.734 18.253 19.000 -0.022 0.000 0.816 217 A HN 0.676 nan 8.150 nan 0.000 0.447 218 H N -2.074 116.908 119.070 -0.146 0.000 2.502 218 H HA 0.041 4.595 4.556 -0.004 0.000 0.283 218 H C -0.670 174.368 175.328 -0.483 0.000 1.015 218 H CA 0.899 56.758 56.048 -0.316 0.000 1.298 218 H CB 0.109 29.641 29.762 -0.383 0.000 1.411 218 H HN 0.453 nan 8.280 nan 0.000 0.556 219 Y N 0.547 120.907 120.300 0.101 0.000 2.646 219 Y HA 0.281 4.829 4.550 -0.004 0.000 0.334 219 Y C -1.768 174.139 175.900 0.012 0.000 1.004 219 Y CA -2.701 55.437 58.100 0.065 0.000 1.301 219 Y CB 1.519 40.038 38.460 0.100 0.000 1.093 219 Y HN 0.058 nan 8.280 nan 0.000 0.530 220 P HA -0.179 nan 4.420 nan 0.000 0.218 220 P C 1.492 178.828 177.300 0.059 0.000 1.146 220 P CA 1.951 65.080 63.100 0.048 0.000 0.813 220 P CB 0.218 31.924 31.700 0.011 0.000 0.778 221 T N -4.387 110.218 114.554 0.085 0.000 3.113 221 T HA 0.088 4.436 4.350 -0.004 0.000 0.256 221 T C 0.786 175.516 174.700 0.048 0.000 1.131 221 T CA 0.116 62.251 62.100 0.058 0.000 1.074 221 T CB -0.680 68.222 68.868 0.056 0.000 0.944 221 T HN -0.022 nan 8.240 nan 0.000 0.516 222 I N 1.779 122.391 120.570 0.069 0.000 2.474 222 I HA 0.236 4.403 4.170 -0.004 0.000 0.287 222 I C 0.250 176.376 176.117 0.015 0.000 1.048 222 I CA -0.559 60.763 61.300 0.037 0.000 1.383 222 I CB 1.009 39.036 38.000 0.045 0.000 1.412 222 I HN -0.021 nan 8.210 nan 0.000 0.531 223 K N 5.083 125.483 120.400 -0.000 0.000 2.281 223 K HA 0.372 4.690 4.320 -0.004 0.000 0.272 223 K C 0.070 176.656 176.600 -0.023 0.000 1.048 223 K CA -0.369 55.913 56.287 -0.009 0.000 0.898 223 K CB 1.481 33.976 32.500 -0.008 0.000 1.128 223 K HN 0.788 nan 8.250 nan 0.000 0.460 224 G N 1.460 110.239 108.800 -0.035 0.000 2.395 224 G HA2 0.430 4.388 3.960 -0.004 0.000 0.283 224 G HA3 0.430 4.388 3.960 -0.004 0.000 0.283 224 G C -0.673 174.195 174.900 -0.053 0.000 1.178 224 G CA -0.401 44.666 45.100 -0.055 0.000 0.837 224 G HN 0.338 nan 8.290 nan 0.000 0.518 225 V N 2.403 122.293 119.914 -0.040 0.000 2.447 225 V HA 0.232 4.349 4.120 -0.004 0.000 0.292 225 V C -0.440 175.672 176.094 0.030 0.000 1.021 225 V CA -1.167 61.126 62.300 -0.012 0.000 0.850 225 V CB 1.505 33.326 31.823 -0.004 0.000 1.005 225 V HN 0.775 nan 8.190 nan 0.000 0.426 226 N N 3.744 122.474 118.700 0.051 0.000 2.426 226 N HA 0.468 5.206 4.740 -0.004 0.000 0.257 226 N C -1.338 174.319 175.510 0.246 0.000 1.002 226 N CA -0.196 52.938 53.050 0.140 0.000 0.942 226 N CB 0.812 39.430 38.487 0.218 0.000 1.112 226 N HN 0.507 nan 8.380 nan 0.000 0.499 227 F N 3.392 123.361 119.950 0.033 0.000 2.467 227 F HA 0.561 5.086 4.527 -0.004 0.000 0.336 227 F C -0.351 175.445 175.800 -0.006 0.000 1.123 227 F CA -0.506 57.502 58.000 0.013 0.000 0.964 227 F CB 1.079 40.072 39.000 -0.012 0.000 1.136 227 F HN 0.468 nan 8.300 nan 0.000 0.447 228 D N 3.581 123.607 120.400 -0.624 0.000 2.865 228 D HA 0.290 4.928 4.640 -0.004 0.000 0.343 228 D C -1.241 174.704 176.300 -0.593 0.000 1.372 228 D CA -0.394 53.282 54.000 -0.540 0.000 0.862 228 D CB 1.542 42.196 40.800 -0.244 0.000 1.425 228 D HN 0.492 nan 8.370 nan 0.000 0.501 229 L N 1.442 122.401 121.223 -0.440 0.000 2.452 229 L HA 0.189 4.526 4.340 -0.004 0.000 0.267 229 L C -1.309 175.374 176.870 -0.311 0.000 1.188 229 L CA -1.186 53.437 54.840 -0.362 0.000 0.821 229 L CB 0.445 42.290 42.059 -0.358 0.000 1.102 229 L HN 0.330 nan 8.230 nan 0.000 0.470 230 P HA -0.207 nan 4.420 nan 0.000 0.216 230 P C 1.181 178.439 177.300 -0.069 0.000 1.153 230 P CA 1.399 64.449 63.100 -0.084 0.000 0.858 230 P CB -0.110 31.587 31.700 -0.004 0.000 0.789 231 H N -1.759 117.292 119.070 -0.031 0.000 2.563 231 H HA 0.096 4.650 4.556 -0.004 0.000 0.272 231 H C 1.017 176.335 175.328 -0.017 0.000 1.005 231 H CA 0.530 56.567 56.048 -0.018 0.000 1.171 231 H CB -0.590 29.171 29.762 -0.002 0.000 1.351 231 H HN 0.038 nan 8.280 nan 0.000 0.602 232 V N 0.720 120.421 119.914 -0.355 0.000 3.048 232 V HA -0.065 4.053 4.120 -0.004 0.000 0.241 232 V C 2.511 178.510 176.094 -0.157 0.000 1.129 232 V CA 0.096 62.251 62.300 -0.242 0.000 1.128 232 V CB 0.147 31.791 31.823 -0.298 0.000 0.849 232 V HN 0.225 nan 8.190 nan 0.000 0.475 233 I N 1.811 122.279 120.570 -0.170 0.000 2.394 233 I HA -0.152 4.016 4.170 -0.004 0.000 0.251 233 I C 2.684 178.696 176.117 -0.176 0.000 1.136 233 I CA 2.054 63.252 61.300 -0.169 0.000 1.425 233 I CB -1.233 36.706 38.000 -0.103 0.000 1.079 233 I HN 0.511 nan 8.210 nan 0.000 0.425 234 S N 0.592 116.230 115.700 -0.105 0.000 2.423 234 S HA -0.112 4.355 4.470 -0.004 0.000 0.231 234 S C 1.529 176.077 174.600 -0.086 0.000 1.014 234 S CA 0.773 58.928 58.200 -0.075 0.000 0.965 234 S CB -0.254 62.931 63.200 -0.025 0.000 0.785 234 S HN 0.420 nan 8.310 nan 0.000 0.495 235 E N 1.823 121.972 120.200 -0.084 0.000 2.442 235 E HA 0.335 4.683 4.350 -0.004 0.000 0.195 235 E C 0.736 177.271 176.600 -0.108 0.000 1.030 235 E CA 0.458 56.816 56.400 -0.069 0.000 0.869 235 E CB -0.278 29.404 29.700 -0.029 0.000 0.857 235 E HN 0.667 nan 8.360 nan 0.000 0.505 236 A N 4.283 126.987 122.820 -0.193 0.000 2.451 236 A HA 0.261 4.579 4.320 -0.004 0.000 0.266 236 A C -1.946 175.456 177.584 -0.303 0.000 1.119 236 A CA -1.040 50.835 52.037 -0.270 0.000 0.786 236 A CB -0.138 18.514 19.000 -0.580 0.000 1.061 236 A HN -0.085 nan 8.150 nan 0.000 0.503 237 P HA 0.154 nan 4.420 nan 0.000 0.274 237 P C -0.749 176.287 177.300 -0.439 0.000 1.246 237 P CA -0.376 62.516 63.100 -0.346 0.000 0.795 237 P CB 0.580 32.038 31.700 -0.403 0.000 1.006 238 Q N 0.434 120.038 119.800 -0.327 0.000 2.373 238 Q HA 0.366 4.704 4.340 -0.004 0.000 0.255 238 Q C -0.673 175.063 176.000 -0.440 0.000 0.980 238 Q CA 0.492 56.179 55.803 -0.193 0.000 0.882 238 Q CB 0.089 28.778 28.738 -0.081 0.000 1.249 238 Q HN 0.381 nan 8.270 nan 0.000 0.438 239 F N 2.216 122.199 119.950 0.055 0.000 2.569 239 F HA 0.350 4.875 4.527 -0.004 0.000 0.312 239 F C -1.936 173.849 175.800 -0.026 0.000 1.109 239 F CA -2.373 55.631 58.000 0.007 0.000 0.919 239 F CB 1.685 40.680 39.000 -0.009 0.000 1.211 239 F HN 0.331 nan 8.300 nan 0.000 0.446 240 P HA 0.192 nan 4.420 nan 0.000 0.268 240 P C 0.597 177.935 177.300 0.064 0.000 1.204 240 P CA 0.471 63.623 63.100 0.086 0.000 0.768 240 P CB 1.017 32.756 31.700 0.066 0.000 0.842 241 G N 1.305 110.124 108.800 0.031 0.000 2.155 241 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.257 241 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.257 241 G C -0.125 174.769 174.900 -0.011 0.000 0.983 241 G CA 0.056 45.162 45.100 0.010 0.000 0.676 241 G HN 0.575 nan 8.290 nan 0.000 0.528 242 V N 0.459 120.366 119.914 -0.011 0.000 2.540 242 V HA 0.732 4.850 4.120 -0.004 0.000 0.302 242 V C 0.137 176.140 176.094 -0.150 0.000 1.035 242 V CA -0.265 61.988 62.300 -0.077 0.000 0.873 242 V CB 2.132 33.922 31.823 -0.056 0.000 0.992 242 V HN 0.262 nan 8.190 nan 0.000 0.428 243 T N 3.871 118.330 114.554 -0.159 0.000 2.792 243 T HA 0.480 4.828 4.350 -0.004 0.000 0.280 243 T C -0.601 174.013 174.700 -0.143 0.000 0.990 243 T CA -0.448 61.577 62.100 -0.125 0.000 0.960 243 T CB 0.506 69.355 68.868 -0.031 0.000 0.939 243 T HN 0.592 nan 8.240 nan 0.000 0.439 244 H N 1.828 120.946 119.070 0.080 0.000 2.527 244 H HA 0.536 5.090 4.556 -0.004 0.000 0.321 244 H C -0.469 174.914 175.328 0.091 0.000 1.087 244 H CA -0.314 55.785 56.048 0.084 0.000 1.337 244 H CB 1.192 30.993 29.762 0.064 0.000 1.440 244 H HN 0.255 nan 8.280 nan 0.000 0.490 245 V N 2.442 122.510 119.914 0.256 0.000 2.638 245 V HA 0.455 4.573 4.120 -0.004 0.000 0.306 245 V C 0.571 176.802 176.094 0.229 0.000 1.052 245 V CA -0.967 61.493 62.300 0.267 0.000 0.885 245 V CB 2.173 34.195 31.823 0.331 0.000 0.999 245 V HN 0.930 nan 8.190 nan 0.000 0.424 246 G N 1.482 110.353 108.800 0.118 0.000 2.417 246 G HA2 0.856 4.814 3.960 -0.004 0.000 0.334 246 G HA3 0.856 4.814 3.960 -0.004 0.000 0.334 246 G C -0.070 174.823 174.900 -0.012 0.000 1.150 246 G CA 0.018 45.070 45.100 -0.080 0.000 0.923 246 G HN 1.317 nan 8.290 nan 0.000 0.485 247 G N -0.333 108.308 108.800 -0.265 0.000 2.356 247 G HA2 0.393 4.351 3.960 -0.004 0.000 0.281 247 G HA3 0.393 4.351 3.960 -0.004 0.000 0.281 247 G C -2.077 172.741 174.900 -0.136 0.000 1.246 247 G CA -0.411 44.678 45.100 -0.017 0.000 0.889 247 G HN 0.678 nan 8.290 nan 0.000 0.486 248 D N 0.847 121.301 120.400 0.091 0.000 2.440 248 D HA 0.316 4.954 4.640 -0.004 0.000 0.252 248 D C 1.850 178.224 176.300 0.123 0.000 1.180 248 D CA -0.522 53.506 54.000 0.046 0.000 0.894 248 D CB 1.137 41.992 40.800 0.091 0.000 1.111 248 D HN 0.562 nan 8.370 nan 0.000 0.544 249 M N 1.087 120.700 119.600 0.021 0.000 2.337 249 M HA -0.096 4.382 4.480 -0.004 0.000 0.261 249 M C 0.489 176.658 176.300 -0.217 0.000 1.067 249 M CA 1.357 56.653 55.300 -0.007 0.000 1.074 249 M CB -0.465 32.010 32.600 -0.208 0.000 1.395 249 M HN 0.090 nan 8.290 nan 0.000 0.431 250 F N 1.404 121.330 119.950 -0.040 0.000 2.661 250 F HA 0.110 4.635 4.527 -0.004 0.000 0.298 250 F C 2.159 177.955 175.800 -0.007 0.000 1.137 250 F CA 0.881 58.840 58.000 -0.069 0.000 1.454 250 F CB -0.333 38.574 39.000 -0.155 0.000 1.103 250 F HN 0.169 nan 8.300 nan 0.000 0.577 251 K N 0.034 120.526 120.400 0.153 0.000 2.172 251 K HA 0.108 4.426 4.320 -0.004 0.000 0.203 251 K C 0.201 176.846 176.600 0.076 0.000 1.040 251 K CA 0.802 57.157 56.287 0.113 0.000 0.974 251 K CB 0.339 32.903 32.500 0.105 0.000 0.857 251 K HN 0.271 nan 8.250 nan 0.000 0.464 252 E N -0.036 120.203 120.200 0.064 0.000 2.388 252 E HA 0.281 4.629 4.350 -0.004 0.000 0.281 252 E C -1.177 175.376 176.600 -0.079 0.000 1.046 252 E CA -1.005 55.396 56.400 0.003 0.000 0.825 252 E CB 1.522 31.219 29.700 -0.006 0.000 1.243 252 E HN -0.069 nan 8.360 nan 0.000 0.438 253 V N -1.508 118.291 119.914 -0.193 0.000 2.715 253 V HA 0.698 4.816 4.120 -0.004 0.000 0.310 253 V C -2.621 173.196 176.094 -0.463 0.000 1.054 253 V CA -2.338 59.672 62.300 -0.484 0.000 0.928 253 V CB 0.960 32.617 31.823 -0.277 0.000 1.007 253 V HN 0.633 nan 8.190 nan 0.000 0.437 254 P HA 0.193 nan 4.420 nan 0.000 0.269 254 P C -0.120 177.056 177.300 -0.207 0.000 1.211 254 P CA 0.323 63.202 63.100 -0.369 0.000 0.781 254 P CB 0.305 31.785 31.700 -0.366 0.000 0.877 255 S N 0.109 115.731 115.700 -0.130 0.000 2.584 255 S HA 0.678 5.146 4.470 -0.004 0.000 0.273 255 S C 0.425 174.987 174.600 -0.063 0.000 1.311 255 S CA 0.272 58.422 58.200 -0.082 0.000 1.034 255 S CB 0.862 64.026 63.200 -0.060 0.000 0.939 255 S HN 0.754 nan 8.310 nan 0.000 0.513 256 G N 0.562 109.336 108.800 -0.043 0.000 2.495 256 G HA2 0.361 4.319 3.960 -0.004 0.000 0.294 256 G HA3 0.361 4.319 3.960 -0.004 0.000 0.294 256 G C -0.779 174.115 174.900 -0.009 0.000 1.397 256 G CA -0.600 44.485 45.100 -0.025 0.000 0.790 256 G HN 0.520 nan 8.290 nan 0.000 0.486 257 D N -0.608 119.796 120.400 0.005 0.000 2.301 257 D HA 0.147 4.784 4.640 -0.004 0.000 0.206 257 D C 0.407 176.730 176.300 0.039 0.000 0.979 257 D CA 1.233 55.243 54.000 0.017 0.000 0.874 257 D CB 0.751 41.561 40.800 0.017 0.000 0.968 257 D HN 0.242 nan 8.370 nan 0.000 0.510 258 T N 0.680 115.264 114.554 0.050 0.000 2.952 258 T HA 0.485 4.833 4.350 -0.004 0.000 0.305 258 T C -0.438 174.308 174.700 0.076 0.000 1.064 258 T CA -0.481 61.668 62.100 0.082 0.000 1.008 258 T CB 2.304 71.249 68.868 0.128 0.000 1.078 258 T HN -0.163 nan 8.240 nan 0.000 0.459 259 I N 3.272 123.887 120.570 0.076 0.000 2.433 259 I HA 0.520 4.688 4.170 -0.004 0.000 0.292 259 I C -0.983 175.167 176.117 0.055 0.000 1.001 259 I CA -0.998 60.337 61.300 0.057 0.000 1.119 259 I CB 1.783 39.816 38.000 0.056 0.000 1.289 259 I HN 0.333 nan 8.210 nan 0.000 0.438 260 L N 7.871 129.126 121.223 0.052 0.000 2.329 260 L HA 0.646 4.984 4.340 -0.004 0.000 0.279 260 L C -1.017 175.864 176.870 0.019 0.000 1.014 260 L CA -0.149 54.715 54.840 0.040 0.000 0.814 260 L CB 1.440 43.532 42.059 0.055 0.000 1.257 260 L HN 0.537 nan 8.230 nan 0.000 0.424 261 M N 5.737 125.333 119.600 -0.007 0.000 2.122 261 M HA 0.340 4.818 4.480 -0.004 0.000 0.269 261 M C -1.074 175.235 176.300 0.016 0.000 0.954 261 M CA -0.465 54.852 55.300 0.028 0.000 0.998 261 M CB 1.716 34.346 32.600 0.050 0.000 1.755 261 M HN 0.524 nan 8.290 nan 0.000 0.459 262 K N 2.955 123.378 120.400 0.039 0.000 2.263 262 K HA 0.225 4.543 4.320 -0.004 0.000 0.272 262 K C -0.740 175.974 176.600 0.190 0.000 1.033 262 K CA 0.005 56.303 56.287 0.017 0.000 0.884 262 K CB 0.885 33.349 32.500 -0.060 0.000 1.107 262 K HN 0.670 nan 8.250 nan 0.000 0.460 263 W N 4.241 125.484 121.300 -0.096 0.000 4.706 263 W HA -0.243 4.415 4.660 -0.003 0.000 0.366 263 W C -0.098 176.521 176.519 0.167 0.000 1.382 263 W CA 0.079 57.301 57.345 -0.206 0.000 0.832 263 W CB -1.741 27.658 29.460 -0.103 0.000 2.504 263 W HN 0.581 nan 8.180 nan 0.000 1.403 264 I N -1.149 119.658 120.570 0.396 0.000 2.900 264 I HA -0.087 4.080 4.170 -0.004 0.000 0.251 264 I C 2.458 178.933 176.117 0.596 0.000 1.102 264 I CA 0.552 62.130 61.300 0.465 0.000 1.457 264 I CB -1.372 36.809 38.000 0.302 0.000 1.285 264 I HN -0.101 nan 8.210 nan 0.000 0.459 265 L N 1.236 122.754 121.223 0.490 0.000 2.079 265 L HA -0.243 4.095 4.340 -0.004 0.000 0.210 265 L C 2.598 179.794 176.870 0.542 0.000 1.081 265 L CA 1.966 57.125 54.840 0.532 0.000 0.752 265 L CB -1.131 41.231 42.059 0.506 0.000 0.896 265 L HN 0.544 nan 8.230 nan 0.000 0.433 266 H N -2.258 116.998 119.070 0.310 0.000 2.561 266 H HA -0.072 4.482 4.556 -0.003 0.000 0.278 266 H C 1.071 176.443 175.328 0.072 0.000 1.014 266 H CA 0.528 56.679 56.048 0.171 0.000 1.211 266 H CB -0.066 29.767 29.762 0.119 0.000 1.365 266 H HN 0.277 nan 8.280 nan 0.000 0.594 267 D N -0.082 120.413 120.400 0.160 0.000 2.333 267 D HA 0.021 4.659 4.640 -0.004 0.000 0.208 267 D C -0.317 175.724 176.300 -0.432 0.000 0.984 267 D CA 0.436 54.277 54.000 -0.264 0.000 0.873 267 D CB 0.171 40.833 40.800 -0.229 0.000 0.935 267 D HN 0.433 nan 8.370 nan 0.000 0.521 268 W N 0.623 122.050 121.300 0.213 0.000 2.820 268 W HA 0.374 5.032 4.660 -0.003 0.000 0.350 268 W C 0.575 177.217 176.519 0.206 0.000 1.116 268 W CA -0.976 56.515 57.345 0.243 0.000 1.146 268 W CB 0.500 30.177 29.460 0.362 0.000 1.433 268 W HN -0.364 nan 8.180 nan 0.000 0.561 269 S N 0.094 116.095 115.700 0.501 0.000 2.624 269 S HA 0.069 4.537 4.470 -0.004 0.000 0.263 269 S C 0.680 175.416 174.600 0.228 0.000 1.287 269 S CA -0.131 58.223 58.200 0.257 0.000 0.990 269 S CB 0.851 64.142 63.200 0.152 0.000 0.950 269 S HN 0.515 nan 8.310 nan 0.000 0.561 270 D N 0.865 121.334 120.400 0.115 0.000 2.123 270 D HA -0.139 4.499 4.640 -0.004 0.000 0.196 270 D C 2.075 178.421 176.300 0.076 0.000 0.992 270 D CA 1.625 55.681 54.000 0.092 0.000 0.833 270 D CB -0.412 40.413 40.800 0.041 0.000 0.954 270 D HN 0.679 nan 8.370 nan 0.000 0.455 271 Q N -0.295 119.502 119.800 -0.005 0.000 2.061 271 Q HA -0.177 4.161 4.340 -0.004 0.000 0.204 271 Q C 2.169 178.149 176.000 -0.034 0.000 0.984 271 Q CA 1.057 56.817 55.803 -0.072 0.000 0.846 271 Q CB -0.190 28.427 28.738 -0.201 0.000 0.902 271 Q HN 0.520 nan 8.270 nan 0.000 0.421 272 H N -0.466 118.639 119.070 0.059 0.000 2.353 272 H HA -0.086 4.468 4.556 -0.004 0.000 0.300 272 H C 2.298 177.758 175.328 0.220 0.000 1.090 272 H CA 0.983 57.033 56.048 0.003 0.000 1.327 272 H CB -0.422 29.327 29.762 -0.021 0.000 1.383 272 H HN 0.327 nan 8.280 nan 0.000 0.508 273 C N 0.663 120.182 119.300 0.365 0.000 2.422 273 C HA -0.014 4.444 4.460 -0.004 0.000 0.279 273 C C 3.061 178.198 174.990 0.245 0.000 1.305 273 C CA 0.722 59.933 59.018 0.322 0.000 1.757 273 C CB -1.024 26.895 27.740 0.299 0.000 1.962 273 C HN 0.622 nan 8.230 nan 0.000 0.499 274 A N 0.120 123.050 122.820 0.184 0.000 1.897 274 A HA -0.125 4.192 4.320 -0.004 0.000 0.215 274 A C 2.203 179.877 177.584 0.150 0.000 1.181 274 A CA 2.299 54.419 52.037 0.138 0.000 0.620 274 A CB -1.006 18.041 19.000 0.079 0.000 0.821 274 A HN 0.526 nan 8.150 nan 0.000 0.443 275 T N 0.279 114.936 114.554 0.172 0.000 2.708 275 T HA -0.148 4.200 4.350 -0.004 0.000 0.266 275 T C 1.849 176.679 174.700 0.217 0.000 1.037 275 T CA 1.615 63.828 62.100 0.189 0.000 1.146 275 T CB -0.379 68.626 68.868 0.229 0.000 0.865 275 T HN 0.301 nan 8.240 nan 0.000 0.435 276 L N 0.960 122.339 121.223 0.260 0.000 2.046 276 L HA 0.092 4.430 4.340 -0.004 0.000 0.208 276 L C 2.131 179.089 176.870 0.145 0.000 1.077 276 L CA 1.559 56.462 54.840 0.104 0.000 0.747 276 L CB -0.868 41.172 42.059 -0.032 0.000 0.896 276 L HN 0.254 nan 8.230 nan 0.000 0.432 277 L N -0.652 120.700 121.223 0.215 0.000 2.201 277 L HA -0.189 4.149 4.340 -0.004 0.000 0.212 277 L C 2.520 179.589 176.870 0.332 0.000 1.105 277 L CA 1.110 56.135 54.840 0.308 0.000 0.775 277 L CB -0.500 41.754 42.059 0.324 0.000 0.913 277 L HN 0.276 nan 8.230 nan 0.000 0.440 278 K N 0.545 121.071 120.400 0.211 0.000 2.031 278 K HA -0.114 4.204 4.320 -0.004 0.000 0.205 278 K C 1.841 178.541 176.600 0.168 0.000 1.049 278 K CA 1.343 57.721 56.287 0.151 0.000 0.939 278 K CB -0.200 32.346 32.500 0.077 0.000 0.717 278 K HN 0.127 nan 8.250 nan 0.000 0.438 279 N N 0.306 119.086 118.700 0.133 0.000 2.137 279 N HA -0.187 4.551 4.740 -0.004 0.000 0.190 279 N C 1.863 177.434 175.510 0.103 0.000 1.017 279 N CA 1.532 54.638 53.050 0.093 0.000 0.859 279 N CB -0.777 37.742 38.487 0.055 0.000 1.002 279 N HN 0.255 nan 8.380 nan 0.000 0.428 280 C N 0.089 119.485 119.300 0.159 0.000 2.436 280 C HA -0.125 4.333 4.460 -0.004 0.000 0.277 280 C C 2.496 177.614 174.990 0.214 0.000 1.241 280 C CA 0.091 59.220 59.018 0.185 0.000 1.721 280 C CB -1.374 26.529 27.740 0.271 0.000 2.043 280 C HN 0.470 nan 8.230 nan 0.000 0.472 281 Y N 2.185 122.578 120.300 0.156 0.000 2.151 281 Y HA -0.244 4.304 4.550 -0.004 0.000 0.284 281 Y C 1.993 177.851 175.900 -0.069 0.000 1.166 281 Y CA 2.189 60.249 58.100 -0.065 0.000 1.163 281 Y CB -0.321 37.981 38.460 -0.263 0.000 0.974 281 Y HN 0.374 nan 8.280 nan 0.000 0.511 282 D N -0.482 120.022 120.400 0.172 0.000 2.363 282 D HA 0.003 4.641 4.640 -0.004 0.000 0.220 282 D C 1.653 177.955 176.300 0.003 0.000 0.994 282 D CA 0.994 55.047 54.000 0.087 0.000 0.890 282 D CB -0.114 40.741 40.800 0.092 0.000 0.906 282 D HN 0.484 nan 8.370 nan 0.000 0.530 283 A N -0.228 122.587 122.820 -0.008 0.000 2.252 283 A HA 0.233 4.550 4.320 -0.004 0.000 0.213 283 A C 0.899 178.452 177.584 -0.051 0.000 1.188 283 A CA -0.092 51.924 52.037 -0.036 0.000 0.863 283 A CB 0.227 19.200 19.000 -0.044 0.000 0.893 283 A HN 0.094 nan 8.150 nan 0.000 0.495 284 L N 1.198 122.374 121.223 -0.078 0.000 2.344 284 L HA 0.389 4.727 4.340 -0.004 0.000 0.272 284 L C -2.042 174.742 176.870 -0.143 0.000 1.035 284 L CA -2.369 52.416 54.840 -0.092 0.000 0.807 284 L CB 1.443 43.454 42.059 -0.080 0.000 1.237 284 L HN 0.078 nan 8.230 nan 0.000 0.442 285 P HA 0.098 nan 4.420 nan 0.000 0.279 285 P C 0.104 177.302 177.300 -0.169 0.000 1.282 285 P CA -0.391 62.649 63.100 -0.100 0.000 0.788 285 P CB 0.777 32.455 31.700 -0.037 0.000 1.139 286 A N 0.040 122.751 122.820 -0.182 0.000 1.948 286 A HA -0.206 4.112 4.320 -0.004 0.000 0.220 286 A C 1.640 178.966 177.584 -0.430 0.000 1.177 286 A CA 1.629 53.476 52.037 -0.317 0.000 0.636 286 A CB -1.390 17.409 19.000 -0.335 0.000 0.815 286 A HN 0.606 nan 8.150 nan 0.000 0.449 287 H N -1.000 118.040 119.070 -0.050 0.000 2.592 287 H HA 0.258 4.812 4.556 -0.004 0.000 0.279 287 H C 1.272 176.599 175.328 -0.002 0.000 1.089 287 H CA 0.122 56.160 56.048 -0.018 0.000 1.150 287 H CB -0.334 29.423 29.762 -0.008 0.000 1.575 287 H HN 0.457 nan 8.280 nan 0.000 0.547 288 G N 1.352 110.178 108.800 0.043 0.000 2.683 288 G HA2 0.311 4.269 3.960 -0.004 0.000 0.260 288 G HA3 0.311 4.269 3.960 -0.004 0.000 0.260 288 G C -0.006 174.970 174.900 0.125 0.000 1.238 288 G CA -0.380 44.756 45.100 0.060 0.000 0.934 288 G HN 0.344 nan 8.290 nan 0.000 0.534 289 K N -2.486 118.001 120.400 0.144 0.000 2.575 289 K HA 0.609 4.927 4.320 -0.004 0.000 0.279 289 K C -1.869 174.807 176.600 0.127 0.000 0.969 289 K CA -0.971 55.430 56.287 0.191 0.000 0.868 289 K CB 1.921 34.497 32.500 0.128 0.000 1.457 289 K HN 0.292 nan 8.250 nan 0.000 0.426 290 V N 1.567 121.502 119.914 0.035 0.000 2.513 290 V HA 0.427 4.545 4.120 -0.004 0.000 0.299 290 V C -0.912 175.036 176.094 -0.243 0.000 1.035 290 V CA -0.770 61.477 62.300 -0.088 0.000 0.889 290 V CB 1.736 33.462 31.823 -0.162 0.000 0.988 290 V HN 0.572 nan 8.190 nan 0.000 0.440 291 V N 6.515 126.306 119.914 -0.206 0.000 2.376 291 V HA 0.467 4.584 4.120 -0.004 0.000 0.287 291 V C -0.205 175.702 176.094 -0.313 0.000 1.015 291 V CA -0.402 61.714 62.300 -0.305 0.000 0.834 291 V CB 1.404 33.095 31.823 -0.221 0.000 1.001 291 V HN 0.619 nan 8.190 nan 0.000 0.428 292 L N 4.697 125.642 121.223 -0.463 0.000 2.360 292 L HA 0.703 5.041 4.340 -0.004 0.000 0.271 292 L C -0.487 176.189 176.870 -0.322 0.000 1.057 292 L CA -0.907 53.717 54.840 -0.359 0.000 0.803 292 L CB 1.918 43.694 42.059 -0.472 0.000 1.207 292 L HN 0.315 nan 8.230 nan 0.000 0.445 293 V N 2.137 121.922 119.914 -0.215 0.000 2.340 293 V HA 0.422 4.539 4.120 -0.004 0.000 0.277 293 V C -0.361 175.648 176.094 -0.142 0.000 1.017 293 V CA -0.526 61.650 62.300 -0.207 0.000 0.820 293 V CB 1.047 32.744 31.823 -0.210 0.000 1.028 293 V HN 0.708 nan 8.190 nan 0.000 0.436 294 Q N 1.655 121.396 119.800 -0.099 0.000 2.553 294 Q HA 0.544 4.881 4.340 -0.004 0.000 0.293 294 Q C -0.863 175.231 176.000 0.156 0.000 1.038 294 Q CA -0.535 55.301 55.803 0.055 0.000 0.777 294 Q CB 2.545 31.314 28.738 0.053 0.000 1.487 294 Q HN 0.645 nan 8.270 nan 0.000 0.426 295 C N 0.666 120.133 119.300 0.279 0.000 2.500 295 C HA 0.639 5.097 4.460 -0.004 0.000 0.367 295 C C 0.501 175.617 174.990 0.210 0.000 1.283 295 C CA -0.334 58.869 59.018 0.308 0.000 2.456 295 C CB -0.176 27.747 27.740 0.305 0.000 2.457 295 C HN 0.544 nan 8.230 nan 0.000 0.632 296 I N 1.440 122.075 120.570 0.108 0.000 2.512 296 I HA 0.259 4.427 4.170 -0.004 0.000 0.287 296 I C -0.613 175.494 176.117 -0.017 0.000 1.069 296 I CA -0.309 60.959 61.300 -0.052 0.000 1.056 296 I CB 1.119 38.770 38.000 -0.582 0.000 1.229 296 I HN 0.448 nan 8.210 nan 0.000 0.429 297 L N 8.085 129.277 121.223 -0.052 0.000 2.534 297 L HA 0.169 4.507 4.340 -0.004 0.000 0.271 297 L C -1.819 175.113 176.870 0.103 0.000 1.178 297 L CA -1.352 53.434 54.840 -0.091 0.000 0.907 297 L CB 0.024 41.730 42.059 -0.588 0.000 1.164 297 L HN 0.280 nan 8.230 nan 0.000 0.482 298 P HA 0.021 nan 4.420 nan 0.000 0.271 298 P C 0.456 177.899 177.300 0.238 0.000 1.218 298 P CA -0.181 63.015 63.100 0.160 0.000 0.780 298 P CB 1.085 32.856 31.700 0.119 0.000 0.901 299 V N 1.069 121.079 119.914 0.160 0.000 3.593 299 V HA -0.031 4.087 4.120 -0.004 0.000 0.275 299 V C 0.711 176.860 176.094 0.092 0.000 1.237 299 V CA 1.055 63.418 62.300 0.106 0.000 1.194 299 V CB -1.631 30.222 31.823 0.051 0.000 0.949 299 V HN 0.715 nan 8.190 nan 0.000 0.467 300 N N -0.057 118.721 118.700 0.130 0.000 7.332 300 N HA 0.083 4.821 4.740 -0.004 0.000 0.103 300 N C -2.937 172.641 175.510 0.113 0.000 0.950 300 N CA 0.037 53.156 53.050 0.115 0.000 1.221 300 N CB 0.508 39.039 38.487 0.074 0.000 1.319 300 N HN 0.271 nan 8.380 nan 0.000 1.323 301 P HA 0.648 nan 4.420 nan 0.000 0.346 301 P C -0.533 176.828 177.300 0.103 0.000 1.263 301 P CA 0.038 63.205 63.100 0.112 0.000 0.777 301 P CB 1.825 33.600 31.700 0.125 0.000 1.541 302 E N -1.634 118.622 120.200 0.093 0.000 3.176 302 E HA 0.663 5.010 4.350 -0.004 0.000 0.127 302 E C -0.911 175.752 176.600 0.106 0.000 0.963 302 E CA -0.710 55.741 56.400 0.085 0.000 0.818 302 E CB 0.145 29.875 29.700 0.050 0.000 2.051 302 E HN 0.382 nan 8.360 nan 0.000 0.408 303 A N -0.055 122.811 122.820 0.077 0.000 3.234 303 A HA 0.553 4.870 4.320 -0.004 0.000 0.247 303 A C -0.371 177.245 177.584 0.054 0.000 0.938 303 A CA 0.293 52.383 52.037 0.089 0.000 1.039 303 A CB -1.044 18.014 19.000 0.097 0.000 1.197 303 A HN 0.421 nan 8.150 nan 0.000 0.498 304 N N 0.325 119.039 118.700 0.024 0.000 2.491 304 N HA 0.631 5.369 4.740 -0.004 0.000 0.279 304 N C -2.227 173.271 175.510 -0.020 0.000 1.236 304 N CA -1.706 51.344 53.050 0.001 0.000 0.982 304 N CB -0.088 38.390 38.487 -0.016 0.000 1.194 304 N HN 0.018 nan 8.380 nan 0.000 0.582 305 P HA 0.088 nan 4.420 nan 0.000 0.247 305 P C 0.822 178.058 177.300 -0.107 0.000 1.225 305 P CA 0.771 63.824 63.100 -0.077 0.000 0.768 305 P CB 0.484 32.143 31.700 -0.068 0.000 1.020 306 S N -0.724 114.923 115.700 -0.088 0.000 2.527 306 S HA -0.052 4.416 4.470 -0.004 0.000 0.225 306 S C 2.048 176.569 174.600 -0.131 0.000 1.046 306 S CA 1.037 59.182 58.200 -0.091 0.000 0.929 306 S CB -0.843 62.315 63.200 -0.070 0.000 0.851 306 S HN 0.173 nan 8.310 nan 0.000 0.565 307 S N 1.653 117.270 115.700 -0.139 0.000 2.356 307 S HA -0.156 4.312 4.470 -0.004 0.000 0.223 307 S C 1.975 176.253 174.600 -0.536 0.000 1.032 307 S CA 1.261 59.294 58.200 -0.279 0.000 1.005 307 S CB -0.961 62.171 63.200 -0.113 0.000 0.867 307 S HN 0.672 nan 8.310 nan 0.000 0.449 308 Q N 1.176 120.863 119.800 -0.188 0.000 2.167 308 Q HA 0.044 4.381 4.340 -0.004 0.000 0.202 308 Q C 2.482 178.456 176.000 -0.045 0.000 0.970 308 Q CA 1.008 56.829 55.803 0.031 0.000 0.855 308 Q CB -0.747 28.076 28.738 0.141 0.000 0.911 308 Q HN 0.756 nan 8.270 nan 0.000 0.438 309 G N 0.655 109.350 108.800 -0.176 0.000 2.469 309 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.219 309 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.219 309 G C 1.500 176.391 174.900 -0.015 0.000 1.150 309 G CA 1.083 46.093 45.100 -0.150 0.000 0.763 309 G HN 0.236 nan 8.290 nan 0.000 0.561 310 V N 0.500 120.343 119.914 -0.119 0.000 2.427 310 V HA -0.085 4.033 4.120 -0.004 0.000 0.248 310 V C 2.508 178.647 176.094 0.076 0.000 1.051 310 V CA 1.317 63.584 62.300 -0.055 0.000 1.048 310 V CB -0.635 31.079 31.823 -0.181 0.000 0.666 310 V HN 0.281 nan 8.190 nan 0.000 0.456 311 F N -0.292 119.742 119.950 0.140 0.000 2.234 311 F HA -0.045 4.480 4.527 -0.003 0.000 0.299 311 F C 2.367 178.269 175.800 0.170 0.000 1.087 311 F CA 0.846 58.925 58.000 0.131 0.000 1.340 311 F CB -1.278 37.800 39.000 0.130 0.000 1.031 311 F HN 0.283 nan 8.300 nan 0.000 0.500 312 H N -0.546 118.651 119.070 0.212 0.000 2.293 312 H HA -0.120 4.434 4.556 -0.003 0.000 0.300 312 H C 2.334 177.738 175.328 0.126 0.000 1.082 312 H CA 1.866 58.002 56.048 0.148 0.000 1.308 312 H CB -0.176 29.649 29.762 0.106 0.000 1.375 312 H HN 0.058 nan 8.280 nan 0.000 0.495 313 V N 0.927 120.984 119.914 0.238 0.000 2.407 313 V HA -0.228 3.890 4.120 -0.004 0.000 0.248 313 V C 2.043 178.169 176.094 0.053 0.000 1.055 313 V CA 2.044 64.408 62.300 0.105 0.000 1.049 313 V CB -0.511 31.369 31.823 0.095 0.000 0.662 313 V HN 0.417 nan 8.190 nan 0.000 0.455 314 D N -0.300 120.168 120.400 0.113 0.000 2.123 314 D HA -0.202 4.436 4.640 -0.004 0.000 0.196 314 D C 2.081 178.393 176.300 0.021 0.000 0.992 314 D CA 1.434 55.476 54.000 0.070 0.000 0.833 314 D CB -0.064 40.821 40.800 0.143 0.000 0.954 314 D HN 0.192 nan 8.370 nan 0.000 0.455 315 M N -0.191 119.453 119.600 0.073 0.000 2.254 315 M HA 0.025 4.503 4.480 -0.004 0.000 0.265 315 M C 2.211 178.510 176.300 -0.003 0.000 1.066 315 M CA 0.674 56.016 55.300 0.069 0.000 1.123 315 M CB -0.531 32.173 32.600 0.173 0.000 1.388 315 M HN 0.227 nan 8.290 nan 0.000 0.425 316 I N -0.273 120.314 120.570 0.028 0.000 2.315 316 I HA -0.290 3.877 4.170 -0.004 0.000 0.248 316 I C 2.371 178.325 176.117 -0.271 0.000 1.117 316 I CA 0.850 62.115 61.300 -0.059 0.000 1.404 316 I CB -0.278 37.777 38.000 0.093 0.000 1.071 316 I HN 0.210 nan 8.210 nan 0.000 0.419 317 M N -0.065 119.396 119.600 -0.232 0.000 2.086 317 M HA -0.185 4.293 4.480 -0.004 0.000 0.261 317 M C 2.439 178.558 176.300 -0.301 0.000 1.067 317 M CA 1.678 56.798 55.300 -0.301 0.000 1.116 317 M CB -1.292 31.132 32.600 -0.293 0.000 1.348 317 M HN 0.251 nan 8.290 nan 0.000 0.407 318 L N 0.832 121.901 121.223 -0.255 0.000 2.042 318 L HA -0.091 4.247 4.340 -0.004 0.000 0.210 318 L C 2.437 179.081 176.870 -0.377 0.000 1.076 318 L CA 2.191 56.884 54.840 -0.245 0.000 0.749 318 L CB -1.028 40.928 42.059 -0.171 0.000 0.893 318 L HN 0.236 nan 8.230 nan 0.000 0.432 319 A N -1.518 120.924 122.820 -0.630 0.000 1.898 319 A HA -0.161 4.157 4.320 -0.004 0.000 0.216 319 A C 1.955 179.073 177.584 -0.778 0.000 1.181 319 A CA 1.786 53.233 52.037 -0.982 0.000 0.620 319 A CB -0.640 17.235 19.000 -1.876 0.000 0.819 319 A HN 0.733 nan 8.150 nan 0.000 0.442 320 H N -1.947 116.914 119.070 -0.347 0.000 3.017 320 H HA 0.207 4.761 4.556 -0.004 0.000 0.255 320 H C -0.259 174.803 175.328 -0.444 0.000 0.990 320 H CA -0.238 55.610 56.048 -0.333 0.000 1.205 320 H CB 0.016 29.532 29.762 -0.409 0.000 1.460 320 H HN 0.334 nan 8.280 nan 0.000 0.478 321 N N 2.249 120.744 118.700 -0.342 0.000 2.472 321 N HA 0.208 4.946 4.740 -0.004 0.000 0.289 321 N C -2.491 172.812 175.510 -0.345 0.000 1.156 321 N CA -1.939 50.835 53.050 -0.460 0.000 0.940 321 N CB 1.159 39.323 38.487 -0.538 0.000 1.200 321 N HN -0.095 nan 8.380 nan 0.000 0.511 322 P HA 0.152 nan 4.420 nan 0.000 0.244 322 P C 0.513 177.829 177.300 0.027 0.000 1.723 322 P CA 0.413 63.424 63.100 -0.149 0.000 1.110 322 P CB -0.297 31.319 31.700 -0.140 0.000 1.972 323 G N 1.254 110.046 108.800 -0.014 0.000 2.176 323 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.253 323 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.253 323 G C 0.656 175.565 174.900 0.016 0.000 0.979 323 G CA -0.386 44.739 45.100 0.042 0.000 0.641 323 G HN 0.743 nan 8.290 nan 0.000 0.530 324 G N 0.301 109.055 108.800 -0.077 0.000 2.368 324 G HA2 0.535 4.493 3.960 -0.004 0.000 0.233 324 G HA3 0.535 4.493 3.960 -0.004 0.000 0.233 324 G C 0.299 175.152 174.900 -0.080 0.000 1.267 324 G CA 0.884 45.923 45.100 -0.102 0.000 0.873 324 G HN 1.580 nan 8.290 nan 0.000 0.539 325 R N 0.603 121.085 120.500 -0.030 0.000 2.664 325 R HA 0.347 4.685 4.340 -0.004 0.000 0.260 325 R C -1.315 175.000 176.300 0.024 0.000 1.062 325 R CA -1.031 55.057 56.100 -0.021 0.000 0.902 325 R CB 1.140 31.429 30.300 -0.018 0.000 1.258 325 R HN 0.339 nan 8.270 nan 0.000 0.465 326 E N 2.045 122.260 120.200 0.027 0.000 2.373 326 E HA 0.366 4.714 4.350 -0.004 0.000 0.263 326 E C -0.365 176.184 176.600 -0.086 0.000 1.073 326 E CA -0.396 56.038 56.400 0.056 0.000 0.894 326 E CB 1.061 30.808 29.700 0.079 0.000 1.008 326 E HN 0.433 nan 8.360 nan 0.000 0.420 327 R N 0.856 121.275 120.500 -0.135 0.000 2.888 327 R HA 0.413 4.751 4.340 -0.004 0.000 0.266 327 R C -0.703 175.446 176.300 -0.252 0.000 1.020 327 R CA -0.864 55.039 56.100 -0.327 0.000 0.963 327 R CB 1.019 30.909 30.300 -0.683 0.000 1.197 327 R HN 0.378 nan 8.270 nan 0.000 0.481 328 Y N 0.739 121.005 120.300 -0.055 0.000 2.307 328 Y HA 0.026 4.574 4.550 -0.004 0.000 0.324 328 Y C 1.797 177.743 175.900 0.078 0.000 1.238 328 Y CA -0.222 57.889 58.100 0.019 0.000 1.280 328 Y CB 0.837 39.302 38.460 0.009 0.000 1.248 328 Y HN 0.741 nan 8.280 nan 0.000 0.508 329 E N 1.229 121.591 120.200 0.269 0.000 2.070 329 E HA -0.330 4.018 4.350 -0.004 0.000 0.197 329 E C 2.075 178.814 176.600 0.231 0.000 1.004 329 E CA 1.704 58.255 56.400 0.251 0.000 0.805 329 E CB 0.067 29.808 29.700 0.068 0.000 0.744 329 E HN 0.608 nan 8.360 nan 0.000 0.451 330 R N 1.096 121.689 120.500 0.156 0.000 2.139 330 R HA -0.176 4.162 4.340 -0.004 0.000 0.243 330 R C 1.808 178.165 176.300 0.095 0.000 1.145 330 R CA 2.106 58.267 56.100 0.101 0.000 0.976 330 R CB -0.245 30.085 30.300 0.050 0.000 0.866 330 R HN 0.363 nan 8.270 nan 0.000 0.449 331 E N -1.194 119.062 120.200 0.093 0.000 2.072 331 E HA -0.146 4.202 4.350 -0.004 0.000 0.191 331 E C 1.753 178.340 176.600 -0.020 0.000 0.985 331 E CA 1.197 57.596 56.400 -0.002 0.000 0.801 331 E CB -0.197 29.455 29.700 -0.080 0.000 0.750 331 E HN 0.293 nan 8.360 nan 0.000 0.452 332 F N 1.838 121.857 119.950 0.116 0.000 2.146 332 F HA -0.164 4.361 4.527 -0.004 0.000 0.298 332 F C 2.465 178.292 175.800 0.045 0.000 1.096 332 F CA 1.254 59.357 58.000 0.172 0.000 1.275 332 F CB -0.370 38.781 39.000 0.252 0.000 1.008 332 F HN -0.021 nan 8.300 nan 0.000 0.480 333 Q N -0.222 119.709 119.800 0.217 0.000 2.084 333 Q HA -0.185 4.153 4.340 -0.004 0.000 0.202 333 Q C 2.523 178.502 176.000 -0.035 0.000 0.978 333 Q CA 1.449 57.280 55.803 0.046 0.000 0.844 333 Q CB -0.555 28.230 28.738 0.080 0.000 0.898 333 Q HN 0.439 nan 8.270 nan 0.000 0.426 334 A N 1.214 124.038 122.820 0.006 0.000 1.877 334 A HA -0.165 4.153 4.320 -0.004 0.000 0.216 334 A C 2.126 179.693 177.584 -0.029 0.000 1.186 334 A CA 1.136 53.168 52.037 -0.009 0.000 0.620 334 A CB -0.756 18.247 19.000 0.005 0.000 0.822 334 A HN 0.274 nan 8.150 nan 0.000 0.443 335 L N -0.771 120.441 121.223 -0.019 0.000 2.042 335 L HA -0.238 4.100 4.340 -0.004 0.000 0.210 335 L C 3.138 179.951 176.870 -0.094 0.000 1.076 335 L CA 1.166 56.005 54.840 -0.002 0.000 0.749 335 L CB -0.655 41.458 42.059 0.090 0.000 0.893 335 L HN 0.463 nan 8.230 nan 0.000 0.432 336 A N -0.209 122.386 122.820 -0.375 0.000 1.883 336 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 336 A C 2.391 179.916 177.584 -0.099 0.000 1.186 336 A CA 1.414 53.058 52.037 -0.656 0.000 0.624 336 A CB -0.437 17.710 19.000 -1.422 0.000 0.822 336 A HN 0.241 nan 8.150 nan 0.000 0.444 337 R N -0.677 119.771 120.500 -0.088 0.000 2.096 337 R HA -0.110 4.228 4.340 -0.004 0.000 0.235 337 R C 2.353 178.643 176.300 -0.017 0.000 1.127 337 R CA 1.318 57.410 56.100 -0.013 0.000 0.968 337 R CB -1.454 28.836 30.300 -0.018 0.000 0.861 337 R HN 0.553 nan 8.270 nan 0.000 0.440 338 G N 0.330 109.119 108.800 -0.018 0.000 2.432 338 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.219 338 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.219 338 G C 1.336 176.216 174.900 -0.034 0.000 1.135 338 G CA 0.773 45.861 45.100 -0.021 0.000 0.767 338 G HN 0.428 nan 8.290 nan 0.000 0.550 339 A N -0.734 122.097 122.820 0.018 0.000 2.251 339 A HA 0.498 4.816 4.320 -0.004 0.000 0.209 339 A C 1.905 179.293 177.584 -0.326 0.000 1.187 339 A CA 1.267 53.301 52.037 -0.006 0.000 0.823 339 A CB -0.216 18.944 19.000 0.267 0.000 0.846 339 A HN 1.517 nan 8.150 nan 0.000 0.486 340 G N -2.101 106.522 108.800 -0.294 0.000 2.184 340 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.206 340 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.206 340 G C 0.017 174.781 174.900 -0.225 0.000 0.995 340 G CA -0.139 44.625 45.100 -0.561 0.000 0.651 340 G HN 0.275 nan 8.290 nan 0.000 0.511 341 F N 1.122 121.118 119.950 0.078 0.000 2.406 341 F HA 0.505 5.029 4.527 -0.004 0.000 0.327 341 F C 1.948 177.780 175.800 0.054 0.000 1.153 341 F CA 0.962 59.053 58.000 0.153 0.000 1.218 341 F CB 1.408 40.462 39.000 0.090 0.000 1.215 341 F HN 0.100 nan 8.300 nan 0.000 0.570 342 T N -2.188 112.525 114.554 0.265 0.000 3.019 342 T HA 0.337 4.684 4.350 -0.004 0.000 0.247 342 T C 0.712 175.502 174.700 0.149 0.000 0.992 342 T CA 0.297 62.489 62.100 0.153 0.000 1.036 342 T CB -0.178 68.761 68.868 0.118 0.000 1.063 342 T HN 0.659 nan 8.240 nan 0.000 0.476 343 G N 0.943 109.861 108.800 0.196 0.000 2.388 343 G HA2 0.605 4.563 3.960 -0.004 0.000 0.330 343 G HA3 0.605 4.563 3.960 -0.004 0.000 0.330 343 G C -1.521 173.502 174.900 0.204 0.000 1.142 343 G CA -0.559 44.644 45.100 0.171 0.000 0.908 343 G HN 0.347 nan 8.290 nan 0.000 0.473 344 V N 1.637 121.661 119.914 0.182 0.000 2.612 344 V HA 0.560 4.678 4.120 -0.004 0.000 0.301 344 V C -0.594 175.603 176.094 0.171 0.000 1.059 344 V CA -0.881 61.566 62.300 0.245 0.000 0.886 344 V CB 1.881 33.849 31.823 0.243 0.000 1.007 344 V HN 0.804 nan 8.190 nan 0.000 0.426 345 K N 2.753 123.239 120.400 0.144 0.000 2.471 345 K HA 0.740 5.058 4.320 -0.004 0.000 0.252 345 K C -0.835 175.816 176.600 0.086 0.000 0.938 345 K CA -0.089 56.264 56.287 0.111 0.000 0.796 345 K CB 2.196 34.758 32.500 0.104 0.000 1.161 345 K HN 0.646 nan 8.250 nan 0.000 0.425 346 S N 1.673 117.444 115.700 0.119 0.000 2.549 346 S HA 0.661 5.129 4.470 -0.004 0.000 0.297 346 S C -1.033 173.742 174.600 0.291 0.000 1.115 346 S CA -0.689 57.615 58.200 0.173 0.000 1.059 346 S CB 1.684 64.978 63.200 0.157 0.000 1.046 346 S HN 0.594 nan 8.310 nan 0.000 0.506 347 T N 2.577 117.306 114.554 0.292 0.000 2.949 347 T HA 0.286 4.633 4.350 -0.004 0.000 0.300 347 T C -1.126 173.586 174.700 0.020 0.000 0.988 347 T CA -0.436 61.768 62.100 0.173 0.000 0.993 347 T CB 0.494 69.416 68.868 0.090 0.000 0.984 347 T HN 0.528 nan 8.240 nan 0.000 0.442 348 Y N 4.812 124.842 120.300 -0.450 0.000 2.497 348 Y HA 0.206 4.754 4.550 -0.004 0.000 0.334 348 Y C 0.359 175.969 175.900 -0.483 0.000 1.199 348 Y CA -0.123 57.374 58.100 -1.005 0.000 1.425 348 Y CB 0.284 37.987 38.460 -1.261 0.000 1.291 348 Y HN 0.532 nan 8.280 nan 0.000 0.562 349 I N 4.308 124.185 120.570 -1.154 0.000 3.744 349 I HA 0.173 4.341 4.170 -0.004 0.000 0.240 349 I C -0.874 174.831 176.117 -0.686 0.000 1.096 349 I CA 0.165 61.057 61.300 -0.680 0.000 1.558 349 I CB -0.650 37.079 38.000 -0.452 0.000 1.531 349 I HN 0.581 nan 8.210 nan 0.000 0.459 350 Y N -0.378 119.331 120.300 -0.986 0.000 2.638 350 Y HA 0.533 5.081 4.550 -0.004 0.000 0.334 350 Y C -0.116 175.534 175.900 -0.417 0.000 1.182 350 Y CA -0.854 56.892 58.100 -0.591 0.000 1.102 350 Y CB 1.100 39.352 38.460 -0.347 0.000 1.343 350 Y HN 0.270 nan 8.280 nan 0.000 0.463 351 A N 4.083 126.519 122.820 -0.640 0.000 2.560 351 A HA -0.276 4.042 4.320 -0.004 0.000 0.299 351 A C 0.845 178.357 177.584 -0.119 0.000 1.484 351 A CA 1.552 53.358 52.037 -0.385 0.000 0.749 351 A CB -1.986 16.822 19.000 -0.321 0.000 1.072 351 A HN 1.340 nan 8.150 nan 0.000 0.426 352 N N -3.926 114.783 118.700 0.015 0.000 2.955 352 N HA -0.235 4.503 4.740 -0.004 0.000 0.230 352 N C 0.319 175.950 175.510 0.201 0.000 0.891 352 N CA 1.987 55.166 53.050 0.214 0.000 1.002 352 N CB -1.797 36.794 38.487 0.172 0.000 1.063 352 N HN 2.084 nan 8.380 nan 0.000 0.601 353 A N -0.278 122.486 122.820 -0.093 0.000 2.354 353 A HA 0.507 4.825 4.320 -0.004 0.000 0.269 353 A C -0.305 177.134 177.584 -0.241 0.000 1.109 353 A CA 0.075 52.060 52.037 -0.087 0.000 0.800 353 A CB 0.275 19.155 19.000 -0.201 0.000 1.045 353 A HN 0.275 nan 8.150 nan 0.000 0.489 354 W N 0.194 121.360 121.300 -0.222 0.000 2.864 354 W HA 0.601 5.259 4.660 -0.004 0.000 0.343 354 W C -0.015 176.327 176.519 -0.295 0.000 1.109 354 W CA -0.282 56.931 57.345 -0.218 0.000 1.192 354 W CB 2.045 31.443 29.460 -0.104 0.000 1.426 354 W HN 0.850 nan 8.180 nan 0.000 0.529 355 A N 3.357 126.133 122.820 -0.074 0.000 2.249 355 A HA 0.779 5.097 4.320 -0.004 0.000 0.314 355 A C -0.922 176.510 177.584 -0.252 0.000 1.290 355 A CA -0.512 51.335 52.037 -0.317 0.000 0.893 355 A CB -0.066 18.597 19.000 -0.561 0.000 1.165 355 A HN 0.578 nan 8.150 nan 0.000 0.530 356 I N 2.366 122.708 120.570 -0.380 0.000 2.389 356 I HA 0.284 4.452 4.170 -0.004 0.000 0.288 356 I C -0.133 175.664 176.117 -0.534 0.000 0.999 356 I CA -0.196 60.858 61.300 -0.411 0.000 1.129 356 I CB 1.800 39.441 38.000 -0.599 0.000 1.288 356 I HN 0.660 nan 8.210 nan 0.000 0.444 357 E N 5.789 125.811 120.200 -0.297 0.000 2.156 357 E HA 0.441 4.789 4.350 -0.004 0.000 0.279 357 E C -1.425 175.168 176.600 -0.013 0.000 0.965 357 E CA -0.640 55.635 56.400 -0.209 0.000 0.789 357 E CB 1.688 31.380 29.700 -0.013 0.000 1.098 357 E HN 0.253 nan 8.360 nan 0.000 0.397 358 F N 1.819 121.659 119.950 -0.184 0.000 2.402 358 F HA 0.250 4.775 4.527 -0.004 0.000 0.355 358 F C 0.611 176.380 175.800 -0.051 0.000 1.123 358 F CA -1.252 56.580 58.000 -0.280 0.000 1.021 358 F CB 1.384 39.847 39.000 -0.895 0.000 1.160 358 F HN 0.175 nan 8.300 nan 0.000 0.451 359 T N 0.764 115.541 114.554 0.371 0.000 2.855 359 T HA 0.541 4.889 4.350 -0.004 0.000 0.281 359 T C 0.019 175.008 174.700 0.481 0.000 1.007 359 T CA -1.086 61.242 62.100 0.380 0.000 1.009 359 T CB 1.960 70.967 68.868 0.232 0.000 0.983 359 T HN 0.386 nan 8.240 nan 0.000 0.455 360 K N 0.000 120.609 120.400 0.348 0.000 2.780 360 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 360 K CA 0.000 56.368 56.287 0.135 0.000 0.838 360 K CB 0.000 32.413 32.500 -0.145 0.000 1.064 360 K HN 0.000 nan 8.250 nan 0.000 0.543