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 2aia_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAIERISKAA HLIDMCDIIR EGNPSLRTVA EEVTFPLSDQ EIILGEKMMQ DATA SEQUENCE FLKHSQDPVM AEKMGLRGGV GLAAPQLDIS KRIIAVLVPN XXXXXXXXXX DATA SEQUENCE AYDLEAIMYN PKIVSHSVQD AALGEGXEGC LSVDRNVPGY VVRHARVTVD DATA SEQUENCE YFDKDGEKHR IKLKGYNSIV VQHEIDHING IMFYDRINEK DPFAVKDGLL DATA SEQUENCE ILE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.564 174.600 -0.059 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 A N 4.829 127.611 122.820 -0.063 0.000 1.865 2 A HA -0.016 4.298 4.320 -0.010 0.000 0.217 2 A C 1.946 179.466 177.584 -0.106 0.000 1.191 2 A CA 1.785 53.770 52.037 -0.086 0.000 0.623 2 A CB -0.893 18.062 19.000 -0.075 0.000 0.826 2 A HN 1.050 nan 8.150 nan 0.000 0.444 3 I N -0.653 119.869 120.570 -0.080 0.000 2.361 3 I HA -0.245 3.919 4.170 -0.010 0.000 0.251 3 I C 2.397 178.468 176.117 -0.078 0.000 1.133 3 I CA 2.052 63.307 61.300 -0.075 0.000 1.413 3 I CB -0.172 37.798 38.000 -0.050 0.000 1.073 3 I HN 0.642 nan 8.210 nan 0.000 0.424 4 E N 1.349 121.507 120.200 -0.070 0.000 2.047 4 E HA -0.291 4.053 4.350 -0.010 0.000 0.191 4 E C 2.334 178.886 176.600 -0.080 0.000 0.987 4 E CA 1.550 57.914 56.400 -0.060 0.000 0.799 4 E CB -0.090 29.583 29.700 -0.045 0.000 0.752 4 E HN 0.587 nan 8.360 nan 0.000 0.449 5 R N 0.204 120.634 120.500 -0.116 0.000 2.119 5 R HA 0.009 4.342 4.340 -0.010 0.000 0.222 5 R C 2.284 178.383 176.300 -0.335 0.000 1.088 5 R CA 1.295 57.300 56.100 -0.159 0.000 0.984 5 R CB -0.526 29.688 30.300 -0.142 0.000 0.884 5 R HN 0.215 nan 8.270 nan 0.000 0.447 6 I N 1.278 121.615 120.570 -0.389 0.000 2.439 6 I HA -0.123 4.041 4.170 -0.010 0.000 0.251 6 I C 1.356 177.370 176.117 -0.172 0.000 1.139 6 I CA 1.043 62.039 61.300 -0.506 0.000 1.438 6 I CB -0.042 37.784 38.000 -0.291 0.000 1.085 6 I HN 0.171 nan 8.210 nan 0.000 0.427 7 S N 0.220 115.864 115.700 -0.093 0.000 2.593 7 S HA 0.072 4.536 4.470 -0.010 0.000 0.217 7 S C 0.595 175.204 174.600 0.014 0.000 0.966 7 S CA 0.001 58.191 58.200 -0.016 0.000 0.914 7 S CB -0.211 62.979 63.200 -0.016 0.000 0.776 7 S HN 0.285 nan 8.310 nan 0.000 0.523 8 K N 1.389 121.799 120.400 0.017 0.000 2.448 8 K HA 0.205 4.519 4.320 -0.010 0.000 0.278 8 K C 1.367 178.015 176.600 0.080 0.000 1.009 8 K CA 0.106 56.421 56.287 0.047 0.000 0.995 8 K CB 0.389 32.925 32.500 0.059 0.000 0.917 8 K HN 0.148 nan 8.250 nan 0.000 0.481 9 A N 3.165 126.021 122.820 0.060 0.000 1.927 9 A HA -0.261 4.053 4.320 -0.010 0.000 0.220 9 A C 2.099 179.727 177.584 0.074 0.000 1.185 9 A CA 2.331 54.404 52.037 0.061 0.000 0.639 9 A CB -0.654 18.372 19.000 0.044 0.000 0.820 9 A HN 0.837 nan 8.150 nan 0.000 0.451 10 A N -1.926 120.939 122.820 0.076 0.000 2.119 10 A HA 0.012 4.325 4.320 -0.010 0.000 0.216 10 A C 1.228 178.859 177.584 0.078 0.000 1.152 10 A CA 0.306 52.383 52.037 0.066 0.000 0.708 10 A CB -0.555 18.476 19.000 0.052 0.000 0.805 10 A HN 0.659 nan 8.150 nan 0.000 0.460 11 H N 0.398 119.487 119.070 0.032 0.000 2.803 11 H HA 0.396 4.946 4.556 -0.011 0.000 0.330 11 H C -1.107 174.255 175.328 0.057 0.000 1.057 11 H CA 0.283 56.353 56.048 0.036 0.000 1.458 11 H CB 0.321 30.096 29.762 0.022 0.000 1.470 11 H HN 0.207 nan 8.280 nan 0.000 0.560 12 L N 7.518 128.502 121.223 -0.398 0.000 2.305 12 L HA 0.319 4.652 4.340 -0.010 0.000 0.284 12 L C 0.421 177.183 176.870 -0.180 0.000 1.013 12 L CA -0.673 54.100 54.840 -0.113 0.000 0.819 12 L CB 1.686 43.727 42.059 -0.030 0.000 1.227 12 L HN 0.495 nan 8.230 nan 0.000 0.417 13 I N 3.480 124.128 120.570 0.130 0.000 2.618 13 I HA -0.006 4.158 4.170 -0.010 0.000 0.284 13 I C -0.065 176.160 176.117 0.180 0.000 1.146 13 I CA 0.499 61.899 61.300 0.167 0.000 1.425 13 I CB 0.583 38.626 38.000 0.071 0.000 1.383 13 I HN 0.703 nan 8.210 nan 0.000 0.562 14 D N 4.875 125.330 120.400 0.091 0.000 2.744 14 D HA 0.279 4.913 4.640 -0.010 0.000 0.304 14 D C 0.431 176.766 176.300 0.058 0.000 1.179 14 D CA -0.707 53.385 54.000 0.154 0.000 1.024 14 D CB 0.465 41.327 40.800 0.104 0.000 1.453 14 D HN 0.156 nan 8.370 nan 0.000 0.529 15 M N -0.167 119.502 119.600 0.116 0.000 2.267 15 M HA -0.051 4.423 4.480 -0.010 0.000 0.263 15 M C 1.581 177.894 176.300 0.021 0.000 1.063 15 M CA 0.776 56.115 55.300 0.066 0.000 1.090 15 M CB -1.266 31.391 32.600 0.096 0.000 1.392 15 M HN 0.545 nan 8.290 nan 0.000 0.422 16 C N 0.653 119.971 119.300 0.030 0.000 2.472 16 C HA -0.079 4.375 4.460 -0.010 0.000 0.278 16 C C 1.930 176.927 174.990 0.012 0.000 1.447 16 C CA 0.393 59.425 59.018 0.024 0.000 1.773 16 C CB -1.026 26.734 27.740 0.035 0.000 1.793 16 C HN 0.490 nan 8.230 nan 0.000 0.544 17 D N 0.347 120.744 120.400 -0.006 0.000 2.354 17 D HA 0.201 4.835 4.640 -0.010 0.000 0.209 17 D C 0.496 176.746 176.300 -0.084 0.000 1.015 17 D CA 0.472 54.454 54.000 -0.030 0.000 0.867 17 D CB 0.155 40.945 40.800 -0.017 0.000 0.933 17 D HN 0.430 nan 8.370 nan 0.000 0.520 18 I N 3.088 123.600 120.570 -0.096 0.000 2.312 18 I HA 0.158 4.322 4.170 -0.010 0.000 0.291 18 I C 0.821 176.904 176.117 -0.056 0.000 1.031 18 I CA -0.661 60.575 61.300 -0.107 0.000 1.293 18 I CB 0.870 38.796 38.000 -0.123 0.000 1.403 18 I HN -0.139 nan 8.210 nan 0.000 0.484 19 I N 4.741 125.276 120.570 -0.058 0.000 2.823 19 I HA 0.422 4.586 4.170 -0.010 0.000 0.290 19 I C 0.126 176.235 176.117 -0.013 0.000 1.091 19 I CA -0.523 60.758 61.300 -0.031 0.000 1.365 19 I CB 0.492 38.472 38.000 -0.035 0.000 1.427 19 I HN 0.486 nan 8.210 nan 0.000 0.583 20 R N 2.638 123.143 120.500 0.008 0.000 3.006 20 R HA 0.457 4.791 4.340 -0.010 0.000 0.235 20 R C -0.502 175.822 176.300 0.040 0.000 1.362 20 R CA -1.093 55.027 56.100 0.034 0.000 1.067 20 R CB 0.134 30.459 30.300 0.041 0.000 1.396 20 R HN 0.674 nan 8.270 nan 0.000 0.504 21 E N 0.075 120.313 120.200 0.064 0.000 2.492 21 E HA 0.098 4.442 4.350 -0.010 0.000 0.266 21 E C 0.689 177.312 176.600 0.039 0.000 1.047 21 E CA 1.310 57.750 56.400 0.067 0.000 0.968 21 E CB 0.112 29.861 29.700 0.081 0.000 0.960 21 E HN 0.785 nan 8.360 nan 0.000 0.452 22 G N 2.577 111.398 108.800 0.033 0.000 2.358 22 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.224 22 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.224 22 G C 0.341 175.249 174.900 0.013 0.000 1.073 22 G CA 0.031 45.142 45.100 0.018 0.000 0.635 22 G HN 0.576 nan 8.290 nan 0.000 0.509 23 N N 2.458 121.165 118.700 0.012 0.000 2.431 23 N HA 0.300 5.034 4.740 -0.010 0.000 0.265 23 N C -0.833 174.679 175.510 0.004 0.000 1.184 23 N CA -0.899 52.154 53.050 0.004 0.000 0.943 23 N CB 1.360 39.846 38.487 -0.002 0.000 1.080 23 N HN 0.115 nan 8.380 nan 0.000 0.477 24 P HA -0.119 nan 4.420 nan 0.000 0.217 24 P C 1.140 178.439 177.300 -0.002 0.000 1.148 24 P CA 1.110 64.210 63.100 0.000 0.000 0.834 24 P CB 0.325 32.023 31.700 -0.002 0.000 0.783 25 S N -0.728 114.968 115.700 -0.007 0.000 2.383 25 S HA -0.130 4.333 4.470 -0.010 0.000 0.229 25 S C 1.666 176.262 174.600 -0.007 0.000 1.030 25 S CA 1.048 59.241 58.200 -0.011 0.000 1.002 25 S CB -0.988 62.199 63.200 -0.021 0.000 0.829 25 S HN 0.199 nan 8.310 nan 0.000 0.467 26 L N 0.004 121.227 121.223 -0.001 0.000 2.465 26 L HA 0.082 4.416 4.340 -0.010 0.000 0.224 26 L C 1.943 178.827 176.870 0.023 0.000 1.145 26 L CA 0.736 55.587 54.840 0.017 0.000 0.834 26 L CB -0.132 41.943 42.059 0.027 0.000 0.944 26 L HN 0.057 nan 8.230 nan 0.000 0.451 27 R N -1.081 119.424 120.500 0.009 0.000 2.509 27 R HA 0.168 4.501 4.340 -0.010 0.000 0.300 27 R C -0.057 176.242 176.300 -0.001 0.000 0.985 27 R CA 0.117 56.218 56.100 0.000 0.000 1.092 27 R CB 0.367 30.668 30.300 0.002 0.000 1.237 27 R HN 0.006 nan 8.270 nan 0.000 0.546 28 T N -0.471 114.084 114.554 0.001 0.000 2.929 28 T HA 0.365 4.708 4.350 -0.010 0.000 0.284 28 T C -0.430 174.272 174.700 0.003 0.000 1.014 28 T CA -0.538 61.562 62.100 -0.000 0.000 1.051 28 T CB 2.299 71.165 68.868 -0.002 0.000 1.028 28 T HN -0.277 nan 8.240 nan 0.000 0.485 29 V N 2.669 122.585 119.914 0.003 0.000 2.408 29 V HA 0.466 4.580 4.120 -0.010 0.000 0.267 29 V C 0.809 176.909 176.094 0.009 0.000 1.047 29 V CA -0.886 61.418 62.300 0.007 0.000 0.937 29 V CB 0.325 32.153 31.823 0.008 0.000 0.999 29 V HN 1.107 nan 8.190 nan 0.000 0.472 30 A N 4.289 127.116 122.820 0.012 0.000 2.483 30 A HA 0.328 4.641 4.320 -0.010 0.000 0.238 30 A C 0.311 177.904 177.584 0.014 0.000 1.070 30 A CA -0.127 51.916 52.037 0.011 0.000 0.770 30 A CB 0.131 19.139 19.000 0.013 0.000 1.008 30 A HN 0.922 nan 8.150 nan 0.000 0.497 31 E N 1.332 121.537 120.200 0.008 0.000 2.331 31 E HA 0.242 4.586 4.350 -0.010 0.000 0.272 31 E C -0.201 176.407 176.600 0.013 0.000 1.036 31 E CA -0.190 56.215 56.400 0.007 0.000 0.864 31 E CB 0.473 30.170 29.700 -0.005 0.000 1.035 31 E HN 0.649 nan 8.360 nan 0.000 0.408 32 E N 1.784 121.996 120.200 0.020 0.000 2.404 32 E HA 0.142 4.486 4.350 -0.010 0.000 0.261 32 E C -0.294 176.297 176.600 -0.015 0.000 1.074 32 E CA -0.384 56.035 56.400 0.031 0.000 0.917 32 E CB 0.950 30.677 29.700 0.046 0.000 0.965 32 E HN 0.441 nan 8.360 nan 0.000 0.433 33 V N -0.520 119.370 119.914 -0.041 0.000 2.743 33 V HA 0.475 4.588 4.120 -0.010 0.000 0.301 33 V C 0.250 176.148 176.094 -0.327 0.000 1.057 33 V CA -0.785 61.410 62.300 -0.175 0.000 1.006 33 V CB 1.343 33.044 31.823 -0.204 0.000 1.024 33 V HN 0.793 nan 8.190 nan 0.000 0.473 34 T N 0.551 114.884 114.554 -0.368 0.000 2.943 34 T HA 0.757 5.100 4.350 -0.010 0.000 0.284 34 T C -0.791 173.553 174.700 -0.593 0.000 1.015 34 T CA -0.423 61.480 62.100 -0.329 0.000 1.042 34 T CB 1.306 70.086 68.868 -0.146 0.000 1.055 34 T HN 0.489 nan 8.240 nan 0.000 0.500 35 F N 1.744 121.607 119.950 -0.144 0.000 2.480 35 F HA 0.560 5.081 4.527 -0.011 0.000 0.329 35 F C -1.400 174.341 175.800 -0.099 0.000 1.091 35 F CA -1.997 55.917 58.000 -0.143 0.000 0.972 35 F CB 0.795 39.681 39.000 -0.190 0.000 1.150 35 F HN 0.551 nan 8.300 nan 0.000 0.467 36 P HA 0.259 nan 4.420 nan 0.000 0.272 36 P C -0.790 176.434 177.300 -0.126 0.000 1.223 36 P CA -0.352 62.771 63.100 0.039 0.000 0.784 36 P CB 0.982 32.697 31.700 0.025 0.000 0.923 37 L N 1.151 122.261 121.223 -0.188 0.000 2.452 37 L HA 0.144 4.477 4.340 -0.010 0.000 0.267 37 L C 1.423 178.202 176.870 -0.152 0.000 1.188 37 L CA -0.451 54.218 54.840 -0.285 0.000 0.821 37 L CB 0.383 42.218 42.059 -0.375 0.000 1.102 37 L HN 0.571 nan 8.230 nan 0.000 0.470 38 S N -0.321 115.300 115.700 -0.132 0.000 2.632 38 S HA 0.108 4.572 4.470 -0.010 0.000 0.267 38 S C 0.543 175.109 174.600 -0.056 0.000 1.276 38 S CA -0.821 57.334 58.200 -0.076 0.000 0.998 38 S CB 1.207 64.369 63.200 -0.064 0.000 0.953 38 S HN 0.579 nan 8.310 nan 0.000 0.547 39 D N 0.796 121.177 120.400 -0.032 0.000 2.144 39 D HA -0.117 4.517 4.640 -0.010 0.000 0.199 39 D C 2.024 178.321 176.300 -0.004 0.000 0.984 39 D CA 1.486 55.477 54.000 -0.014 0.000 0.834 39 D CB -0.302 40.494 40.800 -0.006 0.000 0.955 39 D HN 0.678 nan 8.370 nan 0.000 0.465 40 Q N 0.365 120.159 119.800 -0.010 0.000 2.124 40 Q HA -0.146 4.188 4.340 -0.010 0.000 0.202 40 Q C 2.003 178.012 176.000 0.014 0.000 0.977 40 Q CA 0.931 56.732 55.803 -0.002 0.000 0.850 40 Q CB -0.064 28.666 28.738 -0.014 0.000 0.901 40 Q HN 0.437 nan 8.270 nan 0.000 0.429 41 E N 0.371 120.575 120.200 0.006 0.000 2.150 41 E HA -0.141 4.203 4.350 -0.010 0.000 0.193 41 E C 1.892 178.575 176.600 0.140 0.000 0.985 41 E CA 0.712 57.146 56.400 0.057 0.000 0.814 41 E CB 0.037 29.729 29.700 -0.013 0.000 0.752 41 E HN 0.346 nan 8.360 nan 0.000 0.466 42 I N 0.652 121.258 120.570 0.061 0.000 2.233 42 I HA -0.235 3.929 4.170 -0.010 0.000 0.243 42 I C 2.235 178.426 176.117 0.124 0.000 1.093 42 I CA 0.886 62.250 61.300 0.107 0.000 1.380 42 I CB -0.118 37.901 38.000 0.032 0.000 1.067 42 I HN 0.092 nan 8.210 nan 0.000 0.413 43 I N 0.267 120.880 120.570 0.072 0.000 2.208 43 I HA -0.306 3.858 4.170 -0.010 0.000 0.245 43 I C 2.531 178.683 176.117 0.059 0.000 1.097 43 I CA 1.142 62.477 61.300 0.058 0.000 1.363 43 I CB -0.306 37.717 38.000 0.038 0.000 1.051 43 I HN 0.248 nan 8.210 nan 0.000 0.413 44 L N 1.300 122.558 121.223 0.058 0.000 2.012 44 L HA -0.138 4.196 4.340 -0.010 0.000 0.210 44 L C 2.358 179.248 176.870 0.033 0.000 1.073 44 L CA 2.360 57.221 54.840 0.036 0.000 0.748 44 L CB -1.293 40.783 42.059 0.027 0.000 0.891 44 L HN 0.204 nan 8.230 nan 0.000 0.431 45 G N -1.298 107.548 108.800 0.077 0.000 2.418 45 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.217 45 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.217 45 G C 1.431 176.344 174.900 0.021 0.000 1.158 45 G CA 0.832 45.944 45.100 0.020 0.000 0.771 45 G HN 0.568 nan 8.290 nan 0.000 0.545 46 E N 0.251 120.484 120.200 0.056 0.000 2.106 46 E HA -0.071 4.272 4.350 -0.010 0.000 0.192 46 E C 2.533 179.142 176.600 0.015 0.000 0.984 46 E CA 0.645 57.066 56.400 0.034 0.000 0.806 46 E CB 0.007 29.735 29.700 0.048 0.000 0.750 46 E HN 0.191 nan 8.360 nan 0.000 0.458 47 K N 0.523 120.940 120.400 0.029 0.000 2.057 47 K HA -0.071 4.242 4.320 -0.010 0.000 0.206 47 K C 2.091 178.716 176.600 0.042 0.000 1.050 47 K CA 1.088 57.399 56.287 0.040 0.000 0.935 47 K CB -0.239 32.297 32.500 0.059 0.000 0.715 47 K HN 0.215 nan 8.250 nan 0.000 0.439 48 M N -0.023 119.590 119.600 0.021 0.000 2.086 48 M HA -0.174 4.300 4.480 -0.010 0.000 0.261 48 M C 2.351 178.688 176.300 0.062 0.000 1.067 48 M CA 1.492 56.812 55.300 0.033 0.000 1.116 48 M CB -0.312 32.271 32.600 -0.028 0.000 1.348 48 M HN 0.029 nan 8.290 nan 0.000 0.407 49 M N 0.369 119.962 119.600 -0.011 0.000 2.175 49 M HA -0.182 4.292 4.480 -0.010 0.000 0.264 49 M C 2.049 178.291 176.300 -0.096 0.000 1.063 49 M CA 1.841 57.105 55.300 -0.060 0.000 1.119 49 M CB -0.451 32.100 32.600 -0.081 0.000 1.377 49 M HN 0.124 nan 8.290 nan 0.000 0.415 50 Q N -0.384 119.353 119.800 -0.105 0.000 2.096 50 Q HA -0.201 4.133 4.340 -0.010 0.000 0.204 50 Q C 1.945 177.704 176.000 -0.403 0.000 0.982 50 Q CA 2.260 57.898 55.803 -0.275 0.000 0.850 50 Q CB -0.915 27.684 28.738 -0.232 0.000 0.901 50 Q HN 0.609 nan 8.270 nan 0.000 0.422 51 F N -0.017 119.782 119.950 -0.253 0.000 2.126 51 F HA -0.154 4.368 4.527 -0.008 0.000 0.299 51 F C 1.565 177.322 175.800 -0.071 0.000 1.096 51 F CA 1.439 59.366 58.000 -0.121 0.000 1.255 51 F CB -0.281 38.696 39.000 -0.038 0.000 0.997 51 F HN 0.131 nan 8.300 nan 0.000 0.479 52 L N 0.205 121.306 121.223 -0.203 0.000 2.046 52 L HA -0.231 4.102 4.340 -0.010 0.000 0.208 52 L C 2.489 179.212 176.870 -0.245 0.000 1.077 52 L CA 1.668 56.343 54.840 -0.275 0.000 0.747 52 L CB -0.731 41.262 42.059 -0.109 0.000 0.896 52 L HN 0.120 nan 8.230 nan 0.000 0.432 53 K N -0.878 119.408 120.400 -0.190 0.000 2.097 53 K HA -0.156 4.158 4.320 -0.010 0.000 0.205 53 K C 1.974 178.570 176.600 -0.007 0.000 1.050 53 K CA 1.283 57.524 56.287 -0.077 0.000 0.938 53 K CB -0.242 32.222 32.500 -0.060 0.000 0.718 53 K HN 0.485 nan 8.250 nan 0.000 0.442 54 H N -0.141 118.842 119.070 -0.145 0.000 2.389 54 H HA -0.079 4.470 4.556 -0.011 0.000 0.299 54 H C 2.444 177.644 175.328 -0.214 0.000 1.081 54 H CA 1.190 57.152 56.048 -0.143 0.000 1.345 54 H CB 0.163 29.856 29.762 -0.115 0.000 1.393 54 H HN 0.246 nan 8.280 nan 0.000 0.520 55 S N 0.574 116.110 115.700 -0.274 0.000 2.447 55 S HA -0.141 4.323 4.470 -0.010 0.000 0.233 55 S C 1.677 176.190 174.600 -0.144 0.000 1.006 55 S CA 0.892 58.903 58.200 -0.315 0.000 0.957 55 S CB 0.036 62.874 63.200 -0.602 0.000 0.773 55 S HN 0.456 nan 8.310 nan 0.000 0.507 56 Q N 0.589 120.335 119.800 -0.089 0.000 2.280 56 Q HA 0.264 4.598 4.340 -0.010 0.000 0.201 56 Q C -0.721 175.281 176.000 0.003 0.000 0.890 56 Q CA -0.018 55.772 55.803 -0.021 0.000 0.947 56 Q CB 0.265 29.021 28.738 0.030 0.000 1.081 56 Q HN 0.605 nan 8.270 nan 0.000 0.502 57 D N 0.095 120.494 120.400 -0.002 0.000 2.349 57 D HA 0.144 4.778 4.640 -0.010 0.000 0.232 57 D C -1.941 174.350 176.300 -0.014 0.000 1.071 57 D CA -2.308 51.695 54.000 0.005 0.000 0.832 57 D CB 1.573 42.386 40.800 0.021 0.000 1.086 57 D HN -0.221 nan 8.370 nan 0.000 0.504 58 P HA -0.282 nan 4.420 nan 0.000 0.212 58 P C 1.531 178.818 177.300 -0.021 0.000 1.174 58 P CA 0.882 63.972 63.100 -0.017 0.000 0.934 58 P CB 0.048 31.739 31.700 -0.014 0.000 0.791 59 V N -1.719 118.181 119.914 -0.023 0.000 2.287 59 V HA -0.285 3.829 4.120 -0.010 0.000 0.248 59 V C 2.194 178.261 176.094 -0.045 0.000 1.053 59 V CA 2.380 64.662 62.300 -0.030 0.000 1.027 59 V CB -1.085 30.721 31.823 -0.028 0.000 0.646 59 V HN -0.034 nan 8.190 nan 0.000 0.447 60 M N 0.711 120.276 119.600 -0.058 0.000 2.086 60 M HA 0.030 4.504 4.480 -0.010 0.000 0.261 60 M C 2.191 178.445 176.300 -0.077 0.000 1.067 60 M CA 2.423 57.662 55.300 -0.102 0.000 1.116 60 M CB -0.949 31.571 32.600 -0.134 0.000 1.348 60 M HN 0.459 nan 8.290 nan 0.000 0.407 61 A N -0.792 121.998 122.820 -0.050 0.000 1.933 61 A HA -0.179 4.135 4.320 -0.010 0.000 0.218 61 A C 2.173 179.744 177.584 -0.021 0.000 1.175 61 A CA 1.864 53.879 52.037 -0.037 0.000 0.628 61 A CB -0.790 18.187 19.000 -0.038 0.000 0.814 61 A HN 0.526 nan 8.150 nan 0.000 0.444 62 E N 0.537 120.723 120.200 -0.023 0.000 2.031 62 E HA -0.175 4.169 4.350 -0.010 0.000 0.193 62 E C 1.958 178.549 176.600 -0.016 0.000 0.994 62 E CA 1.503 57.894 56.400 -0.015 0.000 0.800 62 E CB -0.295 29.395 29.700 -0.016 0.000 0.752 62 E HN 0.653 nan 8.360 nan 0.000 0.447 63 K N -0.232 120.151 120.400 -0.028 0.000 2.044 63 K HA -0.109 4.205 4.320 -0.010 0.000 0.210 63 K C 2.192 178.778 176.600 -0.024 0.000 1.049 63 K CA 1.789 58.058 56.287 -0.031 0.000 0.927 63 K CB -0.179 32.290 32.500 -0.052 0.000 0.713 63 K HN 0.202 nan 8.250 nan 0.000 0.443 64 M N -0.371 119.215 119.600 -0.023 0.000 2.495 64 M HA 0.104 4.578 4.480 -0.010 0.000 0.237 64 M C 0.474 176.792 176.300 0.030 0.000 1.131 64 M CA 0.323 55.624 55.300 0.002 0.000 1.032 64 M CB 0.703 33.309 32.600 0.011 0.000 1.513 64 M HN 0.380 nan 8.290 nan 0.000 0.488 65 G N 2.241 111.054 108.800 0.021 0.000 2.314 65 G HA2 -0.215 3.738 3.960 -0.010 0.000 0.292 65 G HA3 -0.215 3.738 3.960 -0.010 0.000 0.292 65 G C -0.592 174.344 174.900 0.060 0.000 1.059 65 G CA -0.228 44.892 45.100 0.034 0.000 0.982 65 G HN 0.256 nan 8.290 nan 0.000 0.505 66 L N -0.191 121.065 121.223 0.055 0.000 2.325 66 L HA 0.586 4.919 4.340 -0.010 0.000 0.279 66 L C 1.089 177.989 176.870 0.050 0.000 1.054 66 L CA -0.807 54.082 54.840 0.082 0.000 0.804 66 L CB 1.292 43.369 42.059 0.030 0.000 1.200 66 L HN 0.257 nan 8.230 nan 0.000 0.436 67 R N 0.782 121.337 120.500 0.090 0.000 2.357 67 R HA 0.447 4.780 4.340 -0.010 0.000 0.296 67 R C 0.016 176.327 176.300 0.019 0.000 1.052 67 R CA -0.486 55.654 56.100 0.065 0.000 0.988 67 R CB 1.141 31.502 30.300 0.102 0.000 1.025 67 R HN 0.862 nan 8.270 nan 0.000 0.469 68 G N 0.819 109.616 108.800 -0.005 0.000 2.340 68 G HA2 0.351 4.305 3.960 -0.010 0.000 0.245 68 G HA3 0.351 4.305 3.960 -0.010 0.000 0.245 68 G C -0.250 174.639 174.900 -0.017 0.000 1.294 68 G CA -0.152 44.926 45.100 -0.036 0.000 0.896 68 G HN 0.641 nan 8.290 nan 0.000 0.522 69 G N -0.558 108.212 108.800 -0.051 0.000 2.667 69 G HA2 0.567 4.520 3.960 -0.010 0.000 0.298 69 G HA3 0.567 4.520 3.960 -0.010 0.000 0.298 69 G C 0.312 175.200 174.900 -0.020 0.000 1.377 69 G CA 0.096 45.194 45.100 -0.004 0.000 0.964 69 G HN 1.317 nan 8.290 nan 0.000 0.493 70 V N -1.212 118.693 119.914 -0.016 0.000 3.528 70 V HA 0.710 4.824 4.120 -0.010 0.000 0.294 70 V C 0.710 176.760 176.094 -0.074 0.000 1.404 70 V CA 0.552 62.836 62.300 -0.027 0.000 1.065 70 V CB 0.109 31.942 31.823 0.018 0.000 0.904 70 V HN 1.303 nan 8.190 nan 0.000 0.435 71 G N 0.067 108.837 108.800 -0.050 0.000 2.673 71 G HA2 0.653 4.607 3.960 -0.010 0.000 0.292 71 G HA3 0.653 4.607 3.960 -0.010 0.000 0.292 71 G C -2.320 172.602 174.900 0.036 0.000 1.450 71 G CA -0.552 44.524 45.100 -0.040 0.000 0.837 71 G HN 0.451 nan 8.290 nan 0.000 0.505 72 L N 0.204 121.448 121.223 0.034 0.000 2.545 72 L HA 0.870 5.203 4.340 -0.010 0.000 0.258 72 L C -0.653 176.208 176.870 -0.015 0.000 0.942 72 L CA -0.398 54.459 54.840 0.029 0.000 0.855 72 L CB 1.964 44.054 42.059 0.051 0.000 1.374 72 L HN 1.392 nan 8.230 nan 0.000 0.411 73 A N 2.867 125.656 122.820 -0.052 0.000 2.365 73 A HA 0.801 5.114 4.320 -0.010 0.000 0.318 73 A C 0.846 178.366 177.584 -0.107 0.000 1.091 73 A CA -0.052 51.951 52.037 -0.056 0.000 0.763 73 A CB 1.523 20.536 19.000 0.021 0.000 1.248 73 A HN 1.391 nan 8.150 nan 0.000 0.442 74 A N 2.580 125.348 122.820 -0.087 0.000 1.948 74 A HA -0.050 4.264 4.320 -0.010 0.000 0.220 74 A C -0.465 177.064 177.584 -0.092 0.000 1.177 74 A CA 2.345 54.329 52.037 -0.088 0.000 0.636 74 A CB -1.572 17.389 19.000 -0.064 0.000 0.815 74 A HN 0.590 nan 8.150 nan 0.000 0.449 75 P HA -0.172 nan 4.420 nan 0.000 0.219 75 P C 1.280 178.509 177.300 -0.119 0.000 1.146 75 P CA 1.352 64.404 63.100 -0.079 0.000 0.808 75 P CB -0.112 31.560 31.700 -0.046 0.000 0.779 76 Q N -1.135 118.554 119.800 -0.186 0.000 2.364 76 Q HA -0.026 4.308 4.340 -0.010 0.000 0.207 76 Q C 1.222 177.130 176.000 -0.154 0.000 0.970 76 Q CA 0.780 56.460 55.803 -0.205 0.000 0.888 76 Q CB -0.313 28.259 28.738 -0.278 0.000 0.951 76 Q HN 0.350 nan 8.270 nan 0.000 0.469 77 L N 0.072 121.211 121.223 -0.140 0.000 2.741 77 L HA 0.138 4.471 4.340 -0.010 0.000 0.237 77 L C -0.212 176.602 176.870 -0.094 0.000 1.178 77 L CA -0.239 54.526 54.840 -0.126 0.000 0.973 77 L CB 0.260 42.237 42.059 -0.136 0.000 1.255 77 L HN 0.102 nan 8.230 nan 0.000 0.498 78 D N 1.127 121.478 120.400 -0.081 0.000 2.870 78 D HA -0.221 4.413 4.640 -0.010 0.000 0.228 78 D C -0.281 175.986 176.300 -0.055 0.000 1.147 78 D CA 0.805 54.769 54.000 -0.060 0.000 0.757 78 D CB -0.914 39.854 40.800 -0.052 0.000 1.091 78 D HN 0.315 nan 8.370 nan 0.000 0.429 79 I N 0.544 121.078 120.570 -0.059 0.000 2.390 79 I HA 0.144 4.308 4.170 -0.010 0.000 0.283 79 I C 0.552 176.645 176.117 -0.040 0.000 1.016 79 I CA -0.622 60.649 61.300 -0.049 0.000 1.151 79 I CB 1.788 39.755 38.000 -0.055 0.000 1.293 79 I HN -0.073 nan 8.210 nan 0.000 0.458 80 S N 6.782 122.464 115.700 -0.030 0.000 4.183 80 S HA 0.246 4.710 4.470 -0.010 0.000 0.195 80 S C -0.089 174.503 174.600 -0.013 0.000 1.421 80 S CA -0.155 58.033 58.200 -0.020 0.000 0.920 80 S CB -0.683 62.507 63.200 -0.016 0.000 1.525 80 S HN 0.443 nan 8.310 nan 0.000 0.447 81 K N 1.455 121.847 120.400 -0.013 0.000 2.371 81 K HA 0.376 4.690 4.320 -0.010 0.000 0.251 81 K C -0.451 176.153 176.600 0.006 0.000 0.934 81 K CA -0.832 55.454 56.287 -0.002 0.000 0.798 81 K CB 1.560 34.060 32.500 -0.000 0.000 1.204 81 K HN 0.209 nan 8.250 nan 0.000 0.427 82 R N 2.771 123.287 120.500 0.028 0.000 3.688 82 R HA 0.249 4.583 4.340 -0.010 0.000 0.194 82 R C -0.418 175.899 176.300 0.028 0.000 1.677 82 R CA 0.242 56.366 56.100 0.041 0.000 1.351 82 R CB -0.673 29.672 30.300 0.075 0.000 1.338 82 R HN 0.366 nan 8.270 nan 0.000 0.731 83 I N 3.450 123.994 120.570 -0.043 0.000 2.533 83 I HA 0.459 4.623 4.170 -0.010 0.000 0.290 83 I C -0.119 175.899 176.117 -0.166 0.000 1.056 83 I CA -1.106 60.086 61.300 -0.180 0.000 1.057 83 I CB 1.917 39.798 38.000 -0.198 0.000 1.240 83 I HN 0.315 nan 8.210 nan 0.000 0.423 84 I N 2.399 122.839 120.570 -0.217 0.000 2.969 84 I HA 0.996 5.160 4.170 -0.010 0.000 0.307 84 I C -1.041 174.958 176.117 -0.197 0.000 1.149 84 I CA -0.756 60.452 61.300 -0.153 0.000 1.008 84 I CB 2.402 40.346 38.000 -0.093 0.000 1.232 84 I HN 0.545 nan 8.210 nan 0.000 0.435 85 A N 3.646 126.383 122.820 -0.139 0.000 2.393 85 A HA 0.846 5.160 4.320 -0.010 0.000 0.306 85 A C -0.797 176.713 177.584 -0.125 0.000 1.050 85 A CA -0.578 51.373 52.037 -0.143 0.000 0.724 85 A CB 1.749 20.689 19.000 -0.100 0.000 1.248 85 A HN 1.350 nan 8.150 nan 0.000 0.424 86 V N 0.091 119.910 119.914 -0.160 0.000 2.709 86 V HA 0.873 4.986 4.120 -0.010 0.000 0.308 86 V C -1.142 174.846 176.094 -0.177 0.000 1.062 86 V CA -0.770 61.437 62.300 -0.155 0.000 0.901 86 V CB 1.397 33.119 31.823 -0.169 0.000 1.003 86 V HN 1.053 nan 8.190 nan 0.000 0.425 87 L N 5.140 126.264 121.223 -0.164 0.000 2.529 87 L HA 0.667 5.001 4.340 -0.010 0.000 0.260 87 L C -0.969 175.856 176.870 -0.075 0.000 0.997 87 L CA -0.012 54.697 54.840 -0.220 0.000 0.885 87 L CB 1.612 43.489 42.059 -0.304 0.000 1.185 87 L HN 0.666 nan 8.230 nan 0.000 0.442 88 V N 6.762 126.677 119.914 0.002 0.000 2.350 88 V HA 0.509 4.622 4.120 -0.010 0.000 0.276 88 V C -2.032 174.224 176.094 0.269 0.000 1.028 88 V CA -1.585 60.803 62.300 0.147 0.000 0.860 88 V CB 1.513 33.390 31.823 0.090 0.000 0.990 88 V HN 0.581 nan 8.190 nan 0.000 0.453 89 P HA 0.187 nan 4.420 nan 0.000 0.271 89 P C -0.319 177.056 177.300 0.125 0.000 1.218 89 P CA -0.187 63.042 63.100 0.216 0.000 0.780 89 P CB 0.652 32.430 31.700 0.131 0.000 0.901 102 Y N 0.141 120.447 120.300 0.009 0.000 2.421 102 Y HA 0.468 5.018 4.550 0.000 0.000 0.339 102 Y C 0.590 176.500 175.900 0.017 0.000 0.996 102 Y CA -0.554 57.553 58.100 0.012 0.000 1.046 102 Y CB 1.971 40.434 38.460 0.004 0.000 1.226 102 Y HN 0.411 nan 8.280 nan 0.000 0.445 103 D N 1.459 121.978 120.400 0.198 0.000 2.194 103 D HA -0.040 4.594 4.640 -0.010 0.000 0.204 103 D C -0.577 175.783 176.300 0.100 0.000 0.964 103 D CA 1.322 55.397 54.000 0.125 0.000 0.846 103 D CB 0.428 41.306 40.800 0.130 0.000 0.962 103 D HN 0.334 nan 8.370 nan 0.000 0.490 104 L N 0.325 121.604 121.223 0.094 0.000 2.543 104 L HA 0.399 4.732 4.340 -0.010 0.000 0.265 104 L C -1.734 175.107 176.870 -0.048 0.000 0.945 104 L CA -0.490 54.361 54.840 0.017 0.000 0.869 104 L CB 2.070 44.114 42.059 -0.024 0.000 1.294 104 L HN -0.098 nan 8.230 nan 0.000 0.405 105 E N 4.519 124.673 120.200 -0.076 0.000 2.255 105 E HA 0.839 5.183 4.350 -0.010 0.000 0.256 105 E C -1.823 174.695 176.600 -0.137 0.000 0.887 105 E CA -0.492 55.807 56.400 -0.168 0.000 0.782 105 E CB 1.606 31.192 29.700 -0.191 0.000 1.214 105 E HN 0.909 nan 8.360 nan 0.000 0.417 106 A N 4.867 127.581 122.820 -0.177 0.000 2.566 106 A HA 0.550 4.864 4.320 -0.010 0.000 0.297 106 A C -1.446 176.004 177.584 -0.224 0.000 1.059 106 A CA -0.692 51.226 52.037 -0.198 0.000 0.691 106 A CB 1.046 19.871 19.000 -0.292 0.000 1.282 106 A HN 0.619 nan 8.150 nan 0.000 0.401 107 I N 2.397 122.860 120.570 -0.178 0.000 2.355 107 I HA 0.398 4.562 4.170 -0.010 0.000 0.288 107 I C -0.367 175.607 176.117 -0.237 0.000 0.999 107 I CA -0.059 61.125 61.300 -0.194 0.000 1.163 107 I CB 1.526 39.479 38.000 -0.079 0.000 1.316 107 I HN 0.619 nan 8.210 nan 0.000 0.454 108 M N 6.302 125.678 119.600 -0.373 0.000 2.294 108 M HA 0.453 4.927 4.480 -0.010 0.000 0.335 108 M C -1.411 174.765 176.300 -0.206 0.000 1.079 108 M CA -0.578 54.551 55.300 -0.285 0.000 0.982 108 M CB 1.731 34.038 32.600 -0.488 0.000 1.651 108 M HN 0.303 nan 8.290 nan 0.000 0.437 109 Y N 1.955 122.446 120.300 0.318 0.000 2.341 109 Y HA 0.307 4.850 4.550 -0.010 0.000 0.337 109 Y C 0.393 176.558 175.900 0.441 0.000 1.014 109 Y CA -0.650 57.651 58.100 0.334 0.000 1.111 109 Y CB 1.083 39.791 38.460 0.413 0.000 1.194 109 Y HN 0.741 nan 8.280 nan 0.000 0.462 110 N N 1.303 120.249 118.700 0.410 0.000 2.714 110 N HA -0.150 4.584 4.740 -0.010 0.000 0.252 110 N C -2.864 172.862 175.510 0.361 0.000 1.014 110 N CA 0.261 53.529 53.050 0.365 0.000 0.735 110 N CB -1.158 37.589 38.487 0.434 0.000 0.924 110 N HN 0.381 nan 8.380 nan 0.000 0.540 111 P HA 0.183 nan 4.420 nan 0.000 0.271 111 P C -0.137 177.264 177.300 0.169 0.000 1.218 111 P CA 0.303 63.536 63.100 0.222 0.000 0.780 111 P CB 1.189 32.949 31.700 0.100 0.000 0.901 112 K N 2.843 123.337 120.400 0.158 0.000 2.525 112 K HA 0.404 4.717 4.320 -0.010 0.000 0.254 112 K C -0.920 175.737 176.600 0.095 0.000 0.934 112 K CA -0.807 55.551 56.287 0.118 0.000 0.802 112 K CB 1.685 34.261 32.500 0.126 0.000 1.295 112 K HN 0.344 nan 8.250 nan 0.000 0.433 113 I N 5.287 125.906 120.570 0.081 0.000 2.379 113 I HA 0.026 4.189 4.170 -0.010 0.000 0.290 113 I C 1.362 177.514 176.117 0.058 0.000 1.063 113 I CA -0.304 61.038 61.300 0.071 0.000 1.351 113 I CB 1.270 39.316 38.000 0.076 0.000 1.410 113 I HN 0.530 nan 8.210 nan 0.000 0.505 114 V N 1.837 121.774 119.914 0.038 0.000 3.644 114 V HA 0.257 4.371 4.120 -0.010 0.000 0.267 114 V C 0.586 176.668 176.094 -0.020 0.000 1.277 114 V CA 0.238 62.547 62.300 0.015 0.000 1.096 114 V CB 0.404 32.232 31.823 0.007 0.000 0.828 114 V HN 0.649 nan 8.190 nan 0.000 0.446 115 S N 0.184 115.867 115.700 -0.029 0.000 2.537 115 S HA 0.703 5.167 4.470 -0.010 0.000 0.271 115 S C -1.285 173.266 174.600 -0.083 0.000 1.148 115 S CA -0.289 57.846 58.200 -0.107 0.000 0.868 115 S CB 1.554 64.698 63.200 -0.093 0.000 1.115 115 S HN 1.036 nan 8.310 nan 0.000 0.461 116 H N -0.567 118.406 119.070 -0.162 0.000 3.046 116 H HA 0.727 5.276 4.556 -0.011 0.000 0.361 116 H C -0.403 174.840 175.328 -0.142 0.000 1.235 116 H CA -0.538 55.372 56.048 -0.229 0.000 1.146 116 H CB 0.636 30.016 29.762 -0.636 0.000 1.859 116 H HN 0.541 nan 8.280 nan 0.000 0.548 117 S N 0.688 116.448 115.700 0.100 0.000 2.593 117 S HA 0.133 4.597 4.470 -0.010 0.000 0.269 117 S C 0.932 175.650 174.600 0.196 0.000 1.334 117 S CA -0.233 58.024 58.200 0.095 0.000 1.015 117 S CB 1.222 64.474 63.200 0.087 0.000 0.912 117 S HN 0.517 nan 8.310 nan 0.000 0.541 118 V N 1.068 121.052 119.914 0.116 0.000 2.453 118 V HA -0.053 4.061 4.120 -0.010 0.000 0.247 118 V C 1.664 177.833 176.094 0.126 0.000 1.048 118 V CA 1.493 63.872 62.300 0.131 0.000 1.049 118 V CB -0.950 30.914 31.823 0.069 0.000 0.672 118 V HN 0.942 nan 8.190 nan 0.000 0.457 119 Q N 0.740 120.596 119.800 0.093 0.000 2.361 119 Q HA 0.014 4.348 4.340 -0.010 0.000 0.276 119 Q C -0.700 175.352 176.000 0.087 0.000 1.022 119 Q CA 0.233 56.079 55.803 0.071 0.000 0.898 119 Q CB 0.511 29.279 28.738 0.050 0.000 1.246 119 Q HN 0.454 nan 8.270 nan 0.000 0.410 120 D N 0.799 121.228 120.400 0.049 0.000 2.384 120 D HA 0.726 5.360 4.640 -0.010 0.000 0.250 120 D C -1.195 175.106 176.300 0.001 0.000 1.029 120 D CA -0.296 53.718 54.000 0.023 0.000 0.990 120 D CB 1.735 42.527 40.800 -0.013 0.000 1.175 120 D HN 0.641 nan 8.370 nan 0.000 0.532 121 A N -0.428 122.382 122.820 -0.016 0.000 2.606 121 A HA 0.815 5.129 4.320 -0.010 0.000 0.293 121 A C -1.719 175.843 177.584 -0.037 0.000 1.082 121 A CA -0.453 51.570 52.037 -0.024 0.000 0.685 121 A CB 1.927 20.932 19.000 0.008 0.000 1.284 121 A HN 0.615 nan 8.150 nan 0.000 0.408 122 A N 0.639 123.428 122.820 -0.052 0.000 2.566 122 A HA 0.648 4.962 4.320 -0.010 0.000 0.297 122 A C -1.172 176.413 177.584 0.001 0.000 1.059 122 A CA -0.486 51.535 52.037 -0.026 0.000 0.691 122 A CB 0.675 19.634 19.000 -0.067 0.000 1.282 122 A HN 0.984 nan 8.150 nan 0.000 0.401 123 L N 2.001 123.272 121.223 0.080 0.000 2.410 123 L HA 0.312 4.645 4.340 -0.010 0.000 0.273 123 L C 1.750 178.727 176.870 0.177 0.000 1.152 123 L CA 0.217 55.121 54.840 0.107 0.000 0.855 123 L CB 0.985 43.117 42.059 0.122 0.000 1.129 123 L HN 1.041 nan 8.230 nan 0.000 0.463 124 G N 1.857 110.751 108.800 0.155 0.000 2.535 124 G HA2 -0.145 3.809 3.960 -0.010 0.000 0.218 124 G HA3 -0.145 3.809 3.960 -0.010 0.000 0.218 124 G C 1.021 176.110 174.900 0.315 0.000 1.122 124 G CA 0.258 45.529 45.100 0.287 0.000 0.769 124 G HN 0.792 nan 8.290 nan 0.000 0.549 125 E N -0.502 119.817 120.200 0.199 0.000 2.481 125 E HA 0.358 4.702 4.350 -0.010 0.000 0.198 125 E C 1.327 178.011 176.600 0.140 0.000 1.027 125 E CA 0.037 56.526 56.400 0.148 0.000 0.900 125 E CB 0.621 30.363 29.700 0.070 0.000 0.993 125 E HN 0.387 nan 8.360 nan 0.000 0.482 129 G N -0.216 108.224 108.800 -0.601 0.000 2.658 129 G HA2 0.650 4.604 3.960 -0.010 0.000 0.292 129 G HA3 0.650 4.604 3.960 -0.010 0.000 0.292 129 G C -1.480 173.320 174.900 -0.166 0.000 1.320 129 G CA -0.445 44.411 45.100 -0.406 0.000 0.933 129 G HN 0.494 nan 8.290 nan 0.000 0.476 130 C N 0.785 120.199 119.300 0.189 0.000 2.783 130 C HA 0.510 4.964 4.460 -0.010 0.000 0.312 130 C C 1.576 176.720 174.990 0.257 0.000 1.182 130 C CA -0.639 58.594 59.018 0.359 0.000 1.432 130 C CB 0.503 28.627 27.740 0.641 0.000 1.933 130 C HN 0.745 nan 8.230 nan 0.000 0.473 131 L N 2.808 124.156 121.223 0.208 0.000 2.191 131 L HA -0.031 4.303 4.340 -0.010 0.000 0.212 131 L C 2.117 179.063 176.870 0.126 0.000 1.103 131 L CA 1.341 56.271 54.840 0.150 0.000 0.769 131 L CB -0.191 41.947 42.059 0.132 0.000 0.908 131 L HN 0.767 nan 8.230 nan 0.000 0.438 132 S N -1.246 114.539 115.700 0.142 0.000 2.575 132 S HA 0.126 4.589 4.470 -0.010 0.000 0.215 132 S C 0.419 175.112 174.600 0.155 0.000 0.966 132 S CA -0.071 58.193 58.200 0.108 0.000 0.911 132 S CB 0.375 63.614 63.200 0.065 0.000 0.780 132 S HN 0.021 nan 8.310 nan 0.000 0.514 133 V N 3.116 123.161 119.914 0.218 0.000 2.326 133 V HA 0.267 4.381 4.120 -0.010 0.000 0.281 133 V C -0.718 175.492 176.094 0.194 0.000 1.015 133 V CA -0.801 61.646 62.300 0.245 0.000 0.823 133 V CB 1.389 33.459 31.823 0.413 0.000 1.009 133 V HN 0.196 nan 8.190 nan 0.000 0.436 134 D N 7.181 127.661 120.400 0.134 0.000 2.741 134 D HA 0.318 4.952 4.640 -0.010 0.000 0.233 134 D C 0.431 176.787 176.300 0.093 0.000 1.160 134 D CA 0.119 54.181 54.000 0.103 0.000 1.003 134 D CB 0.353 41.197 40.800 0.074 0.000 1.064 134 D HN 0.741 nan 8.370 nan 0.000 0.503 135 R N -0.891 119.680 120.500 0.119 0.000 3.033 135 R HA 0.208 4.542 4.340 -0.010 0.000 0.284 135 R C -1.786 174.601 176.300 0.144 0.000 0.997 135 R CA -0.877 55.284 56.100 0.102 0.000 0.851 135 R CB 0.540 30.883 30.300 0.071 0.000 1.297 135 R HN -0.239 nan 8.270 nan 0.000 0.518 136 N N 0.780 119.550 118.700 0.117 0.000 2.425 136 N HA 0.350 5.084 4.740 -0.010 0.000 0.268 136 N C -1.066 174.535 175.510 0.153 0.000 0.991 136 N CA -0.509 52.625 53.050 0.140 0.000 0.931 136 N CB 2.202 40.747 38.487 0.096 0.000 1.130 136 N HN 0.360 nan 8.380 nan 0.000 0.493 137 V N 4.701 124.764 119.914 0.247 0.000 2.284 137 V HA 0.284 4.398 4.120 -0.010 0.000 0.274 137 V C -1.731 174.492 176.094 0.214 0.000 1.023 137 V CA -1.388 61.046 62.300 0.224 0.000 0.808 137 V CB 1.072 33.068 31.823 0.289 0.000 1.035 137 V HN 0.541 nan 8.190 nan 0.000 0.445 138 P HA 0.540 nan 4.420 nan 0.000 0.272 138 P C 0.161 177.357 177.300 -0.172 0.000 1.230 138 P CA 0.514 63.670 63.100 0.094 0.000 0.788 138 P CB 1.444 33.282 31.700 0.229 0.000 0.949 139 G N 0.046 108.472 108.800 -0.622 0.000 2.357 139 G HA2 0.088 4.041 3.960 -0.010 0.000 0.643 139 G HA3 0.088 4.041 3.960 -0.010 0.000 0.643 139 G C -1.960 172.572 174.900 -0.613 0.000 1.358 139 G CA -0.960 43.484 45.100 -1.094 0.000 0.986 139 G HN 0.285 nan 8.290 nan 0.000 0.620 140 Y N 0.003 120.044 120.300 -0.433 0.000 2.383 140 Y HA 0.460 5.003 4.550 -0.011 0.000 0.344 140 Y C 1.038 176.895 175.900 -0.072 0.000 0.986 140 Y CA -0.950 57.059 58.100 -0.153 0.000 1.175 140 Y CB 1.567 39.977 38.460 -0.083 0.000 1.152 140 Y HN 0.385 nan 8.280 nan 0.000 0.511 141 V N 5.681 125.687 119.914 0.154 0.000 2.370 141 V HA 0.082 4.196 4.120 -0.010 0.000 0.257 141 V C 0.097 176.222 176.094 0.052 0.000 1.064 141 V CA -0.759 61.607 62.300 0.109 0.000 0.975 141 V CB -0.021 31.883 31.823 0.135 0.000 1.067 141 V HN 0.469 nan 8.190 nan 0.000 0.485 142 V N 7.664 127.587 119.914 0.014 0.000 2.446 142 V HA 0.311 4.425 4.120 -0.010 0.000 0.276 142 V C 0.639 176.667 176.094 -0.110 0.000 1.030 142 V CA 0.132 62.408 62.300 -0.039 0.000 1.033 142 V CB -0.073 31.725 31.823 -0.042 0.000 0.993 142 V HN 0.843 nan 8.190 nan 0.000 0.477 143 R N 2.688 123.113 120.500 -0.125 0.000 2.922 143 R HA 0.556 4.890 4.340 -0.010 0.000 0.256 143 R C -0.821 175.345 176.300 -0.223 0.000 1.138 143 R CA -1.132 54.836 56.100 -0.221 0.000 0.995 143 R CB 1.248 31.483 30.300 -0.108 0.000 1.226 143 R HN 0.653 nan 8.270 nan 0.000 0.481 144 H N 0.024 119.062 119.070 -0.054 0.000 2.652 144 H HA 0.143 4.692 4.556 -0.011 0.000 0.349 144 H C 0.700 176.028 175.328 0.002 0.000 1.099 144 H CA 0.295 56.322 56.048 -0.035 0.000 1.417 144 H CB 1.597 31.331 29.762 -0.047 0.000 1.457 144 H HN 0.817 nan 8.280 nan 0.000 0.568 145 A N 4.561 127.464 122.820 0.138 0.000 1.873 145 A HA -0.075 4.239 4.320 -0.010 0.000 0.215 145 A C 0.978 178.615 177.584 0.088 0.000 1.186 145 A CA 1.096 53.184 52.037 0.084 0.000 0.616 145 A CB 0.132 19.171 19.000 0.065 0.000 0.823 145 A HN 0.644 nan 8.150 nan 0.000 0.442 146 R N -1.450 119.112 120.500 0.105 0.000 2.686 146 R HA 0.552 4.886 4.340 -0.010 0.000 0.286 146 R C -1.427 174.926 176.300 0.087 0.000 0.969 146 R CA -0.342 55.806 56.100 0.079 0.000 0.898 146 R CB 2.525 32.858 30.300 0.054 0.000 1.183 146 R HN 0.287 nan 8.270 nan 0.000 0.456 147 V N -1.801 118.153 119.914 0.067 0.000 3.049 147 V HA 0.645 4.759 4.120 -0.010 0.000 0.309 147 V C -0.620 175.499 176.094 0.041 0.000 1.148 147 V CA -0.759 61.577 62.300 0.059 0.000 0.990 147 V CB 2.269 34.137 31.823 0.075 0.000 1.039 147 V HN 0.677 nan 8.190 nan 0.000 0.430 148 T N 2.769 117.341 114.554 0.030 0.000 2.770 148 T HA 0.695 5.039 4.350 -0.010 0.000 0.283 148 T C -0.478 174.248 174.700 0.042 0.000 0.988 148 T CA -0.337 61.779 62.100 0.026 0.000 0.957 148 T CB 1.330 70.199 68.868 0.003 0.000 0.930 148 T HN 0.748 nan 8.240 nan 0.000 0.443 149 V N 3.666 123.619 119.914 0.066 0.000 2.495 149 V HA 0.436 4.550 4.120 -0.010 0.000 0.298 149 V C -0.556 175.611 176.094 0.122 0.000 1.031 149 V CA -0.962 61.398 62.300 0.100 0.000 0.871 149 V CB 2.046 33.941 31.823 0.120 0.000 0.988 149 V HN 0.775 nan 8.190 nan 0.000 0.432 150 D N 3.347 123.804 120.400 0.094 0.000 2.163 150 D HA 0.700 5.334 4.640 -0.010 0.000 0.248 150 D C -0.798 175.580 176.300 0.129 0.000 1.035 150 D CA 0.274 54.279 54.000 0.009 0.000 0.872 150 D CB 1.736 42.510 40.800 -0.042 0.000 1.183 150 D HN 0.607 nan 8.370 nan 0.000 0.445 151 Y N -0.900 119.333 120.300 -0.113 0.000 2.713 151 Y HA 0.633 5.176 4.550 -0.011 0.000 0.335 151 Y C -2.058 173.749 175.900 -0.155 0.000 1.222 151 Y CA -1.437 56.665 58.100 0.003 0.000 1.061 151 Y CB 0.564 39.077 38.460 0.087 0.000 1.314 151 Y HN 0.131 nan 8.280 nan 0.000 0.453 152 F N 1.923 122.106 119.950 0.388 0.000 2.480 152 F HA 0.472 4.993 4.527 -0.010 0.000 0.329 152 F C -0.013 176.134 175.800 0.579 0.000 1.091 152 F CA -0.615 57.545 58.000 0.267 0.000 0.972 152 F CB 1.501 40.535 39.000 0.057 0.000 1.150 152 F HN 0.690 nan 8.300 nan 0.000 0.467 153 D N 0.596 121.355 120.400 0.598 0.000 2.506 153 D HA 0.182 4.816 4.640 -0.010 0.000 0.272 153 D C 0.928 177.491 176.300 0.438 0.000 1.214 153 D CA -0.683 53.665 54.000 0.580 0.000 1.067 153 D CB 0.403 41.463 40.800 0.434 0.000 1.117 153 D HN 0.597 nan 8.370 nan 0.000 0.578 154 K N -0.827 119.762 120.400 0.315 0.000 2.211 154 K HA -0.165 4.149 4.320 -0.010 0.000 0.204 154 K C 0.123 176.773 176.600 0.083 0.000 1.047 154 K CA 1.299 57.627 56.287 0.068 0.000 0.935 154 K CB -0.286 32.283 32.500 0.116 0.000 0.728 154 K HN 0.281 nan 8.250 nan 0.000 0.452 155 D N 0.455 120.938 120.400 0.138 0.000 2.340 155 D HA 0.053 4.687 4.640 -0.010 0.000 0.220 155 D C 0.892 177.250 176.300 0.096 0.000 1.039 155 D CA 0.885 54.947 54.000 0.102 0.000 0.866 155 D CB 0.651 41.502 40.800 0.084 0.000 0.913 155 D HN 0.559 nan 8.370 nan 0.000 0.523 156 G N 1.339 110.216 108.800 0.128 0.000 2.148 156 G HA2 -0.248 3.705 3.960 -0.010 0.000 0.254 156 G HA3 -0.248 3.705 3.960 -0.010 0.000 0.254 156 G C 0.087 174.970 174.900 -0.029 0.000 0.981 156 G CA -0.206 44.813 45.100 -0.134 0.000 0.670 156 G HN 0.230 nan 8.290 nan 0.000 0.528 157 E N 0.457 120.682 120.200 0.043 0.000 2.313 157 E HA 0.294 4.638 4.350 -0.010 0.000 0.276 157 E C 0.387 176.841 176.600 -0.243 0.000 1.031 157 E CA -0.350 55.998 56.400 -0.087 0.000 0.857 157 E CB 1.437 31.073 29.700 -0.106 0.000 1.040 157 E HN 0.435 nan 8.360 nan 0.000 0.408 158 K N 3.052 123.174 120.400 -0.464 0.000 2.174 158 K HA 0.159 4.473 4.320 -0.010 0.000 0.275 158 K C -0.637 175.448 176.600 -0.858 0.000 1.015 158 K CA -0.305 55.482 56.287 -0.833 0.000 0.933 158 K CB 0.596 32.657 32.500 -0.731 0.000 1.025 158 K HN 0.485 nan 8.250 nan 0.000 0.463 159 H N 2.795 121.407 119.070 -0.764 0.000 2.637 159 H HA 0.283 4.833 4.556 -0.010 0.000 0.363 159 H C -0.868 174.147 175.328 -0.522 0.000 1.131 159 H CA -0.817 54.831 56.048 -0.666 0.000 1.183 159 H CB 2.076 31.203 29.762 -1.058 0.000 1.637 159 H HN 0.503 nan 8.280 nan 0.000 0.531 160 R N 3.673 124.070 120.500 -0.171 0.000 2.473 160 R HA 0.397 4.731 4.340 -0.010 0.000 0.303 160 R C -0.985 175.313 176.300 -0.003 0.000 1.002 160 R CA -0.461 55.587 56.100 -0.086 0.000 0.884 160 R CB 0.472 30.714 30.300 -0.097 0.000 1.173 160 R HN 0.664 nan 8.270 nan 0.000 0.464 161 I N -0.414 120.192 120.570 0.061 0.000 2.846 161 I HA 0.601 4.765 4.170 -0.010 0.000 0.307 161 I C -1.103 175.049 176.117 0.059 0.000 1.053 161 I CA -1.174 60.173 61.300 0.078 0.000 1.050 161 I CB 2.430 40.514 38.000 0.140 0.000 1.239 161 I HN 0.388 nan 8.210 nan 0.000 0.439 162 K N 4.899 125.325 120.400 0.045 0.000 2.323 162 K HA 0.703 5.016 4.320 -0.010 0.000 0.259 162 K C -1.371 175.251 176.600 0.036 0.000 0.947 162 K CA -0.547 55.761 56.287 0.035 0.000 0.819 162 K CB 2.334 34.848 32.500 0.023 0.000 1.109 162 K HN 0.530 nan 8.250 nan 0.000 0.429 163 L N 3.219 124.463 121.223 0.035 0.000 2.341 163 L HA 0.586 4.919 4.340 -0.010 0.000 0.267 163 L C -0.273 176.618 176.870 0.035 0.000 1.009 163 L CA -0.831 54.028 54.840 0.030 0.000 0.819 163 L CB 1.833 43.904 42.059 0.019 0.000 1.323 163 L HN 0.672 nan 8.230 nan 0.000 0.425 164 K N 0.159 120.581 120.400 0.035 0.000 2.367 164 K HA 0.808 5.122 4.320 -0.010 0.000 0.272 164 K C 0.283 176.914 176.600 0.052 0.000 1.046 164 K CA -0.312 56.001 56.287 0.043 0.000 0.895 164 K CB 1.301 33.826 32.500 0.040 0.000 1.512 164 K HN 0.593 nan 8.250 nan 0.000 0.433 165 G N 0.698 109.535 108.800 0.061 0.000 2.627 165 G HA2 -0.435 3.518 3.960 -0.010 0.000 0.312 165 G HA3 -0.435 3.518 3.960 -0.010 0.000 0.312 165 G C 0.458 175.434 174.900 0.127 0.000 1.299 165 G CA 1.086 46.239 45.100 0.089 0.000 0.989 165 G HN 0.813 nan 8.290 nan 0.000 0.547 166 Y N 2.549 122.854 120.300 0.008 0.000 2.181 166 Y HA -0.113 4.430 4.550 -0.011 0.000 0.288 166 Y C 3.015 178.917 175.900 0.003 0.000 1.146 166 Y CA 2.536 60.638 58.100 0.004 0.000 1.164 166 Y CB -0.584 37.877 38.460 0.001 0.000 0.982 166 Y HN 0.463 nan 8.280 nan 0.000 0.515 167 N N -0.433 118.225 118.700 -0.069 0.000 2.104 167 N HA -0.211 4.523 4.740 -0.010 0.000 0.190 167 N C 2.220 177.652 175.510 -0.131 0.000 1.024 167 N CA 1.498 54.454 53.050 -0.156 0.000 0.853 167 N CB -0.870 37.591 38.487 -0.043 0.000 1.008 167 N HN 0.395 nan 8.380 nan 0.000 0.424 168 S N 0.598 116.268 115.700 -0.049 0.000 2.359 168 S HA -0.051 4.413 4.470 -0.010 0.000 0.224 168 S C 1.898 176.478 174.600 -0.034 0.000 1.035 168 S CA 0.648 58.839 58.200 -0.016 0.000 1.018 168 S CB -0.119 63.098 63.200 0.028 0.000 0.876 168 S HN 0.116 nan 8.310 nan 0.000 0.448 169 I N 1.627 122.165 120.570 -0.053 0.000 2.179 169 I HA -0.100 4.064 4.170 -0.010 0.000 0.242 169 I C 2.488 178.547 176.117 -0.096 0.000 1.088 169 I CA 1.029 62.301 61.300 -0.047 0.000 1.357 169 I CB -1.679 36.317 38.000 -0.006 0.000 1.051 169 I HN 0.219 nan 8.210 nan 0.000 0.409 170 V N 0.664 120.424 119.914 -0.257 0.000 2.287 170 V HA -0.234 3.880 4.120 -0.010 0.000 0.248 170 V C 2.694 178.715 176.094 -0.122 0.000 1.053 170 V CA 1.399 63.534 62.300 -0.274 0.000 1.027 170 V CB -0.602 30.939 31.823 -0.471 0.000 0.646 170 V HN 0.195 nan 8.190 nan 0.000 0.447 171 V N -0.530 119.318 119.914 -0.110 0.000 2.427 171 V HA -0.297 3.817 4.120 -0.010 0.000 0.248 171 V C 2.443 178.531 176.094 -0.009 0.000 1.051 171 V CA 1.935 64.198 62.300 -0.062 0.000 1.048 171 V CB -0.694 31.091 31.823 -0.064 0.000 0.666 171 V HN 0.591 nan 8.190 nan 0.000 0.456 172 Q N -0.788 119.014 119.800 0.004 0.000 2.124 172 Q HA -0.249 4.085 4.340 -0.010 0.000 0.202 172 Q C 2.168 178.173 176.000 0.008 0.000 0.977 172 Q CA 1.982 57.794 55.803 0.015 0.000 0.850 172 Q CB -0.291 28.458 28.738 0.017 0.000 0.901 172 Q HN 0.840 nan 8.270 nan 0.000 0.429 173 H N 0.534 119.552 119.070 -0.086 0.000 2.353 173 H HA -0.115 4.435 4.556 -0.009 0.000 0.300 173 H C 1.747 177.000 175.328 -0.126 0.000 1.090 173 H CA 1.455 57.433 56.048 -0.116 0.000 1.327 173 H CB 0.441 30.150 29.762 -0.088 0.000 1.383 173 H HN 0.106 nan 8.280 nan 0.000 0.508 174 E N 0.571 120.884 120.200 0.188 0.000 2.107 174 E HA -0.109 4.235 4.350 -0.010 0.000 0.191 174 E C 2.484 179.134 176.600 0.084 0.000 0.982 174 E CA 0.832 57.346 56.400 0.190 0.000 0.809 174 E CB -0.147 29.614 29.700 0.103 0.000 0.756 174 E HN 0.631 nan 8.360 nan 0.000 0.459 175 I N 1.533 122.119 120.570 0.027 0.000 2.361 175 I HA -0.238 3.926 4.170 -0.010 0.000 0.251 175 I C 1.724 177.832 176.117 -0.014 0.000 1.133 175 I CA 0.966 62.276 61.300 0.017 0.000 1.413 175 I CB -0.173 37.840 38.000 0.021 0.000 1.073 175 I HN -0.053 nan 8.210 nan 0.000 0.424 176 D N 0.024 120.370 120.400 -0.089 0.000 2.144 176 D HA -0.193 4.441 4.640 -0.010 0.000 0.199 176 D C 2.106 178.314 176.300 -0.153 0.000 0.984 176 D CA 1.212 55.111 54.000 -0.168 0.000 0.834 176 D CB -0.254 40.362 40.800 -0.307 0.000 0.955 176 D HN 0.361 nan 8.370 nan 0.000 0.465 177 H N 0.415 119.438 119.070 -0.077 0.000 2.387 177 H HA -0.050 4.499 4.556 -0.011 0.000 0.299 177 H C 2.176 177.479 175.328 -0.041 0.000 1.090 177 H CA 0.889 56.900 56.048 -0.062 0.000 1.332 177 H CB -0.233 29.513 29.762 -0.026 0.000 1.386 177 H HN 0.352 nan 8.280 nan 0.000 0.516 178 I N -1.829 118.799 120.570 0.096 0.000 3.444 178 I HA -0.009 4.155 4.170 -0.010 0.000 0.287 178 I C 0.581 176.716 176.117 0.030 0.000 1.302 178 I CA 0.861 62.192 61.300 0.052 0.000 1.368 178 I CB -0.002 38.024 38.000 0.044 0.000 1.048 178 I HN -0.084 nan 8.210 nan 0.000 0.487 179 N N 1.452 120.161 118.700 0.015 0.000 2.184 179 N HA 0.185 4.919 4.740 -0.010 0.000 0.206 179 N C 1.218 176.720 175.510 -0.014 0.000 1.151 179 N CA 0.840 53.890 53.050 -0.000 0.000 0.878 179 N CB 1.202 39.684 38.487 -0.009 0.000 1.014 179 N HN 0.550 nan 8.380 nan 0.000 0.512 180 G N 1.181 109.976 108.800 -0.008 0.000 2.147 180 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.244 180 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.244 180 G C -0.093 174.770 174.900 -0.063 0.000 1.005 180 G CA -0.069 45.022 45.100 -0.017 0.000 0.713 180 G HN 0.294 nan 8.290 nan 0.000 0.515 181 I N 0.927 121.428 120.570 -0.115 0.000 2.412 181 I HA 0.525 4.689 4.170 -0.010 0.000 0.296 181 I C 0.474 176.383 176.117 -0.347 0.000 0.987 181 I CA -0.989 60.192 61.300 -0.199 0.000 1.180 181 I CB 1.407 39.296 38.000 -0.184 0.000 1.340 181 I HN -0.056 nan 8.210 nan 0.000 0.455 182 M N 4.893 124.220 119.600 -0.455 0.000 2.478 182 M HA 0.260 4.733 4.480 -0.010 0.000 0.327 182 M C 0.737 176.564 176.300 -0.789 0.000 1.187 182 M CA -0.711 54.145 55.300 -0.739 0.000 1.022 182 M CB 1.206 33.122 32.600 -1.140 0.000 1.629 182 M HN 0.631 nan 8.290 nan 0.000 0.461 183 F N 1.939 121.473 119.950 -0.693 0.000 2.120 183 F HA -0.277 4.245 4.527 -0.008 0.000 0.300 183 F C 1.773 177.415 175.800 -0.264 0.000 1.095 183 F CA 1.627 59.372 58.000 -0.425 0.000 1.249 183 F CB -1.622 37.243 39.000 -0.225 0.000 0.995 183 F HN 0.636 nan 8.300 nan 0.000 0.480 184 Y N 0.056 119.861 120.300 -0.825 0.000 2.574 184 Y HA 0.040 4.584 4.550 -0.010 0.000 0.294 184 Y C 1.319 177.081 175.900 -0.229 0.000 1.142 184 Y CA 0.223 58.053 58.100 -0.450 0.000 1.314 184 Y CB -1.875 36.215 38.460 -0.616 0.000 0.991 184 Y HN 0.123 nan 8.280 nan 0.000 0.555 185 D N 1.044 121.339 120.400 -0.175 0.000 2.348 185 D HA -0.064 4.570 4.640 -0.010 0.000 0.216 185 D C 1.234 177.500 176.300 -0.056 0.000 0.970 185 D CA 0.779 54.739 54.000 -0.068 0.000 0.889 185 D CB -0.120 40.590 40.800 -0.151 0.000 0.912 185 D HN 0.539 nan 8.370 nan 0.000 0.524 186 R N -0.064 120.403 120.500 -0.055 0.000 2.546 186 R HA 0.328 4.662 4.340 -0.010 0.000 0.320 186 R C 0.285 176.586 176.300 0.000 0.000 1.021 186 R CA -0.144 55.932 56.100 -0.039 0.000 1.088 186 R CB 1.006 31.269 30.300 -0.061 0.000 1.278 186 R HN 0.085 nan 8.270 nan 0.000 0.557 187 I N 1.185 121.767 120.570 0.019 0.000 2.385 187 I HA 0.068 4.232 4.170 -0.010 0.000 0.294 187 I C 0.359 176.469 176.117 -0.011 0.000 0.988 187 I CA -0.700 60.606 61.300 0.011 0.000 1.265 187 I CB 1.297 39.308 38.000 0.018 0.000 1.388 187 I HN 0.092 nan 8.210 nan 0.000 0.480 188 N N 5.788 124.478 118.700 -0.018 0.000 2.427 188 N HA -0.034 4.700 4.740 -0.010 0.000 0.269 188 N C 0.810 176.306 175.510 -0.023 0.000 1.235 188 N CA 0.131 53.175 53.050 -0.011 0.000 0.934 188 N CB 0.739 39.231 38.487 0.008 0.000 1.121 188 N HN 0.649 nan 8.380 nan 0.000 0.480 189 E N 3.260 123.450 120.200 -0.016 0.000 2.023 189 E HA -0.253 4.091 4.350 -0.010 0.000 0.196 189 E C 1.192 177.785 176.600 -0.011 0.000 1.003 189 E CA 1.670 58.059 56.400 -0.018 0.000 0.809 189 E CB 0.139 29.829 29.700 -0.015 0.000 0.755 189 E HN 0.541 nan 8.360 nan 0.000 0.449 190 K N 0.850 121.250 120.400 -0.001 0.000 1.975 190 K HA -0.120 4.193 4.320 -0.010 0.000 0.225 190 K C 0.958 177.568 176.600 0.017 0.000 1.050 190 K CA 1.274 57.566 56.287 0.009 0.000 0.992 190 K CB -0.187 32.322 32.500 0.014 0.000 0.738 190 K HN 0.011 nan 8.250 nan 0.000 0.446 191 D N -0.730 119.685 120.400 0.025 0.000 2.472 191 D HA 0.183 4.816 4.640 -0.010 0.000 0.234 191 D C -2.184 174.126 176.300 0.017 0.000 1.088 191 D CA -2.225 51.803 54.000 0.046 0.000 0.882 191 D CB 1.225 42.068 40.800 0.071 0.000 1.037 191 D HN -0.162 nan 8.370 nan 0.000 0.520 192 P HA -0.080 nan 4.420 nan 0.000 0.217 192 P C 0.411 177.405 177.300 -0.509 0.000 1.148 192 P CA 1.025 63.965 63.100 -0.267 0.000 0.828 192 P CB 0.054 31.555 31.700 -0.331 0.000 0.783 193 F N -1.682 118.198 119.950 -0.117 0.000 2.772 193 F HA 0.394 4.915 4.527 -0.011 0.000 0.302 193 F C 0.981 176.888 175.800 0.178 0.000 1.136 193 F CA -0.826 57.038 58.000 -0.226 0.000 1.322 193 F CB -0.391 38.392 39.000 -0.360 0.000 0.967 193 F HN -0.229 nan 8.300 nan 0.000 0.513 194 A N 0.941 123.925 122.820 0.273 0.000 2.450 194 A HA 0.498 4.811 4.320 -0.010 0.000 0.255 194 A C 0.133 177.863 177.584 0.243 0.000 1.096 194 A CA -0.359 51.811 52.037 0.222 0.000 0.778 194 A CB 0.105 19.180 19.000 0.126 0.000 1.031 194 A HN 0.245 nan 8.150 nan 0.000 0.494 195 V N 1.445 121.464 119.914 0.175 0.000 2.288 195 V HA 0.443 4.557 4.120 -0.010 0.000 0.266 195 V C 0.050 176.175 176.094 0.052 0.000 1.048 195 V CA -0.807 61.547 62.300 0.090 0.000 0.842 195 V CB 0.011 31.878 31.823 0.073 0.000 1.064 195 V HN 0.871 nan 8.190 nan 0.000 0.472 196 K N 2.914 123.336 120.400 0.036 0.000 2.126 196 K HA 0.239 4.553 4.320 -0.010 0.000 0.257 196 K C 0.045 176.653 176.600 0.014 0.000 1.007 196 K CA -0.555 55.748 56.287 0.026 0.000 0.928 196 K CB 0.920 33.435 32.500 0.024 0.000 1.013 196 K HN 0.879 nan 8.250 nan 0.000 0.473 197 D N 0.799 121.208 120.400 0.016 0.000 2.493 197 D HA 0.121 4.755 4.640 -0.010 0.000 0.240 197 D C 0.752 177.058 176.300 0.011 0.000 1.142 197 D CA 2.007 56.014 54.000 0.013 0.000 0.872 197 D CB 0.353 41.162 40.800 0.016 0.000 1.173 197 D HN 0.690 nan 8.370 nan 0.000 0.467 198 G N 2.523 111.328 108.800 0.008 0.000 2.176 198 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.253 198 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.253 198 G C 0.033 174.934 174.900 0.002 0.000 0.979 198 G CA 0.201 45.307 45.100 0.011 0.000 0.641 198 G HN 0.596 nan 8.290 nan 0.000 0.530 199 L N 1.204 122.419 121.223 -0.014 0.000 2.264 199 L HA 0.835 5.169 4.340 -0.010 0.000 0.289 199 L C -0.029 176.806 176.870 -0.058 0.000 1.044 199 L CA -1.256 53.560 54.840 -0.040 0.000 0.807 199 L CB 1.258 43.283 42.059 -0.058 0.000 1.192 199 L HN 0.238 nan 8.230 nan 0.000 0.425 200 L N 6.672 127.862 121.223 -0.056 0.000 2.272 200 L HA 0.521 4.855 4.340 -0.010 0.000 0.289 200 L C -0.777 176.035 176.870 -0.096 0.000 1.032 200 L CA -0.110 54.697 54.840 -0.055 0.000 0.810 200 L CB 0.821 42.868 42.059 -0.021 0.000 1.205 200 L HN 0.423 nan 8.230 nan 0.000 0.422 201 I N 6.563 127.060 120.570 -0.122 0.000 2.325 201 I HA 0.229 4.393 4.170 -0.010 0.000 0.291 201 I C -0.101 175.978 176.117 -0.064 0.000 1.019 201 I CA -0.340 60.862 61.300 -0.164 0.000 1.302 201 I CB 1.009 38.877 38.000 -0.219 0.000 1.401 201 I HN 0.535 nan 8.210 nan 0.000 0.485 202 L N 7.136 128.340 121.223 -0.032 0.000 2.276 202 L HA 0.523 4.857 4.340 -0.010 0.000 0.286 202 L C 0.314 177.193 176.870 0.015 0.000 1.061 202 L CA -0.057 54.786 54.840 0.006 0.000 0.807 202 L CB 0.774 42.853 42.059 0.034 0.000 1.177 202 L HN 0.648 nan 8.230 nan 0.000 0.429 203 E N 0.000 120.204 120.200 0.007 0.000 2.725 203 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 203 E CA 0.000 56.402 56.400 0.004 0.000 0.976 203 E CB 0.000 29.715 29.700 0.024 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440