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 3mka_1_F DATA FIRST_RESID 5 DATA SEQUENCE YFISPEQAMR ERSELARKGI ARAKSVVALA YAGGVLFVAE NPSRSLQKIS DATA SEQUENCE ELYDRVGFAA AGKFNEFDNL RRGGIQFADT RGYAYDRRDV TGRQLANVYA DATA SEQUENCE QTLGTIFTEQ AKPYEVELCV AEVAHYGETK RPELYRITYD GSIADEPHFV DATA SEQUENCE VMGGTTEPIA NALKESYAEN ASLTDALRIA VAALRAGSXX XXXXXXXXLG DATA SEQUENCE VASLEVAVLD ANRPRRAFRR ITGSALQALL V 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.961 175.900 0.102 0.000 1.272 5 Y CA 0.000 58.169 58.100 0.115 0.000 1.940 5 Y CB 0.000 38.499 38.460 0.066 0.000 1.050 6 F N 4.942 124.967 119.950 0.125 0.000 2.518 6 F HA 0.425 4.953 4.527 0.000 0.000 0.359 6 F C 0.891 176.740 175.800 0.082 0.000 1.118 6 F CA -0.098 57.948 58.000 0.077 0.000 1.287 6 F CB 0.518 39.545 39.000 0.046 0.000 1.132 6 F HN 0.426 nan 8.300 nan 0.000 0.587 7 I N -1.047 119.627 120.570 0.173 0.000 3.108 7 I HA 0.597 4.767 4.170 0.000 0.000 0.312 7 I C -0.575 175.594 176.117 0.087 0.000 1.095 7 I CA -1.063 60.305 61.300 0.113 0.000 1.000 7 I CB 2.035 40.069 38.000 0.057 0.000 1.229 7 I HN 0.441 nan 8.210 nan 0.000 0.454 8 S N 2.434 118.172 115.700 0.062 0.000 2.562 8 S HA 0.251 4.721 4.470 0.000 0.000 0.281 8 S C -2.004 172.620 174.600 0.039 0.000 1.333 8 S CA -0.802 57.428 58.200 0.049 0.000 1.052 8 S CB 0.529 63.752 63.200 0.038 0.000 0.884 8 S HN 0.570 nan 8.310 nan 0.000 0.506 9 P HA -0.145 nan 4.420 nan 0.000 0.216 9 P C 1.569 178.891 177.300 0.037 0.000 1.153 9 P CA 1.049 64.169 63.100 0.034 0.000 0.848 9 P CB 0.081 31.802 31.700 0.035 0.000 0.787 10 E N -0.310 119.913 120.200 0.037 0.000 2.110 10 E HA -0.276 4.074 4.350 0.000 0.000 0.193 10 E C 1.986 178.610 176.600 0.040 0.000 0.988 10 E CA 1.111 57.535 56.400 0.041 0.000 0.804 10 E CB -0.207 29.514 29.700 0.034 0.000 0.745 10 E HN -0.005 nan 8.360 nan 0.000 0.458 11 Q N 0.584 120.403 119.800 0.031 0.000 2.084 11 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 11 Q C 1.927 177.940 176.000 0.021 0.000 0.978 11 Q CA 1.906 57.723 55.803 0.024 0.000 0.844 11 Q CB -0.581 28.168 28.738 0.019 0.000 0.898 11 Q HN 0.396 nan 8.270 nan 0.000 0.426 12 A N -0.056 122.775 122.820 0.017 0.000 1.902 12 A HA -0.196 4.124 4.320 0.000 0.000 0.217 12 A C 1.972 179.558 177.584 0.002 0.000 1.181 12 A CA 1.868 53.903 52.037 -0.004 0.000 0.623 12 A CB -0.508 18.483 19.000 -0.015 0.000 0.818 12 A HN 0.374 nan 8.150 nan 0.000 0.443 13 M N -0.947 118.677 119.600 0.041 0.000 2.117 13 M HA -0.119 4.361 4.480 0.000 0.000 0.262 13 M C 2.262 178.642 176.300 0.133 0.000 1.065 13 M CA 1.969 57.334 55.300 0.108 0.000 1.114 13 M CB -1.151 31.542 32.600 0.155 0.000 1.361 13 M HN 0.599 nan 8.290 nan 0.000 0.408 14 R N 0.636 121.189 120.500 0.089 0.000 2.081 14 R HA -0.134 4.206 4.340 0.000 0.000 0.235 14 R C 2.042 178.380 176.300 0.062 0.000 1.131 14 R CA 1.374 57.523 56.100 0.082 0.000 0.960 14 R CB 0.046 30.377 30.300 0.052 0.000 0.856 14 R HN 0.243 nan 8.270 nan 0.000 0.436 15 E N 0.483 120.702 120.200 0.032 0.000 2.051 15 E HA -0.226 4.124 4.350 0.000 0.000 0.192 15 E C 2.016 178.618 176.600 0.003 0.000 0.991 15 E CA 1.206 57.611 56.400 0.008 0.000 0.799 15 E CB -0.275 29.419 29.700 -0.011 0.000 0.748 15 E HN 0.354 nan 8.360 nan 0.000 0.449 16 R N 0.578 121.074 120.500 -0.005 0.000 2.081 16 R HA -0.085 4.255 4.340 0.000 0.000 0.235 16 R C 2.531 178.871 176.300 0.066 0.000 1.131 16 R CA 1.611 57.675 56.100 -0.060 0.000 0.960 16 R CB -0.302 29.868 30.300 -0.218 0.000 0.856 16 R HN 0.030 nan 8.270 nan 0.000 0.436 17 S N -0.138 115.698 115.700 0.227 0.000 2.383 17 S HA -0.100 4.370 4.470 0.000 0.000 0.227 17 S C 1.565 176.201 174.600 0.061 0.000 1.026 17 S CA 1.134 59.532 58.200 0.329 0.000 0.981 17 S CB -0.109 63.315 63.200 0.373 0.000 0.818 17 S HN 0.334 nan 8.310 nan 0.000 0.472 18 E N 1.200 121.423 120.200 0.037 0.000 2.076 18 E HA 0.008 4.358 4.350 0.000 0.000 0.190 18 E C 2.099 178.667 176.600 -0.054 0.000 0.979 18 E CA 0.575 56.971 56.400 -0.007 0.000 0.807 18 E CB -0.824 28.881 29.700 0.009 0.000 0.761 18 E HN 0.541 nan 8.360 nan 0.000 0.454 19 L N 0.574 121.768 121.223 -0.049 0.000 2.081 19 L HA -0.259 4.082 4.340 0.000 0.000 0.212 19 L C 2.143 178.952 176.870 -0.102 0.000 1.080 19 L CA 1.808 56.613 54.840 -0.058 0.000 0.754 19 L CB -0.213 41.818 42.059 -0.048 0.000 0.893 19 L HN 0.082 nan 8.230 nan 0.000 0.433 20 A N 0.073 122.781 122.820 -0.187 0.000 1.832 20 A HA -0.251 4.069 4.320 0.000 0.000 0.214 20 A C 2.431 179.787 177.584 -0.381 0.000 1.200 20 A CA 1.643 53.452 52.037 -0.379 0.000 0.610 20 A CB -0.808 17.664 19.000 -0.881 0.000 0.842 20 A HN 0.518 nan 8.150 nan 0.000 0.444 21 R N -0.094 120.172 120.500 -0.390 0.000 2.117 21 R HA -0.224 4.116 4.340 0.000 0.000 0.243 21 R C 2.172 178.430 176.300 -0.070 0.000 1.143 21 R CA 2.171 58.181 56.100 -0.150 0.000 0.968 21 R CB -0.296 29.989 30.300 -0.025 0.000 0.863 21 R HN 0.512 nan 8.270 nan 0.000 0.444 22 K N -0.709 119.650 120.400 -0.068 0.000 2.057 22 K HA -0.085 4.236 4.320 0.000 0.000 0.207 22 K C 1.994 178.578 176.600 -0.026 0.000 1.049 22 K CA 1.609 57.876 56.287 -0.033 0.000 0.931 22 K CB -0.392 32.090 32.500 -0.030 0.000 0.714 22 K HN 0.392 nan 8.250 nan 0.000 0.440 23 G N 0.856 109.631 108.800 -0.040 0.000 2.418 23 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 23 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 23 G C 1.463 176.366 174.900 0.006 0.000 1.158 23 G CA 0.862 45.952 45.100 -0.017 0.000 0.771 23 G HN 0.239 nan 8.290 nan 0.000 0.545 24 I N 1.310 121.881 120.570 0.002 0.000 2.226 24 I HA -0.154 4.016 4.170 0.000 0.000 0.245 24 I C 3.257 179.394 176.117 0.034 0.000 1.100 24 I CA 0.905 62.225 61.300 0.034 0.000 1.374 24 I CB -0.129 37.900 38.000 0.048 0.000 1.057 24 I HN 0.242 nan 8.210 nan 0.000 0.413 25 A N 0.692 123.525 122.820 0.022 0.000 1.902 25 A HA -0.248 4.072 4.320 0.000 0.000 0.217 25 A C 2.414 180.012 177.584 0.023 0.000 1.181 25 A CA 1.719 53.769 52.037 0.023 0.000 0.623 25 A CB -0.640 18.370 19.000 0.017 0.000 0.818 25 A HN 0.376 nan 8.150 nan 0.000 0.443 26 R N -0.191 120.321 120.500 0.021 0.000 2.193 26 R HA 0.069 4.409 4.340 0.000 0.000 0.229 26 R C 1.039 177.358 176.300 0.032 0.000 1.110 26 R CA 0.765 56.877 56.100 0.022 0.000 0.988 26 R CB -0.383 29.927 30.300 0.017 0.000 0.871 26 R HN 0.488 nan 8.270 nan 0.000 0.458 27 A N 1.240 124.086 122.820 0.044 0.000 2.346 27 A HA 0.210 4.530 4.320 0.000 0.000 0.252 27 A C -0.415 177.200 177.584 0.052 0.000 1.089 27 A CA -0.331 51.743 52.037 0.062 0.000 0.797 27 A CB 0.356 19.409 19.000 0.088 0.000 1.047 27 A HN 0.315 nan 8.150 nan 0.000 0.494 28 K N 0.201 120.639 120.400 0.063 0.000 2.230 28 K HA 0.359 4.680 4.320 0.000 0.000 0.253 28 K C -0.022 176.600 176.600 0.037 0.000 1.008 28 K CA 0.184 56.501 56.287 0.049 0.000 0.910 28 K CB 0.422 32.959 32.500 0.062 0.000 0.994 28 K HN 0.591 nan 8.250 nan 0.000 0.495 29 S N 0.133 115.849 115.700 0.028 0.000 2.621 29 S HA 0.606 5.076 4.470 0.000 0.000 0.302 29 S C -1.066 173.545 174.600 0.018 0.000 1.093 29 S CA -0.928 57.283 58.200 0.019 0.000 1.017 29 S CB 1.576 64.787 63.200 0.018 0.000 1.077 29 S HN 0.297 nan 8.310 nan 0.000 0.517 30 V N 1.629 121.551 119.914 0.013 0.000 2.841 30 V HA 0.764 4.884 4.120 0.000 0.000 0.310 30 V C -0.695 175.428 176.094 0.048 0.000 1.090 30 V CA -0.941 61.376 62.300 0.029 0.000 0.930 30 V CB 1.522 33.344 31.823 -0.001 0.000 1.014 30 V HN 0.763 nan 8.190 nan 0.000 0.425 31 V N -0.036 119.922 119.914 0.074 0.000 2.876 31 V HA 1.068 5.188 4.120 0.000 0.000 0.312 31 V C -0.220 175.925 176.094 0.084 0.000 1.085 31 V CA -0.823 61.519 62.300 0.071 0.000 0.945 31 V CB 1.697 33.538 31.823 0.030 0.000 1.017 31 V HN 1.521 nan 8.190 nan 0.000 0.428 32 A N 4.864 127.712 122.820 0.046 0.000 2.359 32 A HA 0.950 5.270 4.320 0.000 0.000 0.303 32 A C -1.147 176.408 177.584 -0.049 0.000 1.066 32 A CA -0.584 51.386 52.037 -0.111 0.000 0.730 32 A CB 1.419 20.333 19.000 -0.144 0.000 1.211 32 A HN 1.951 nan 8.150 nan 0.000 0.439 33 L N -0.082 121.104 121.223 -0.061 0.000 2.445 33 L HA 0.961 5.301 4.340 0.000 0.000 0.262 33 L C 0.050 176.995 176.870 0.124 0.000 0.974 33 L CA -1.289 53.594 54.840 0.072 0.000 0.822 33 L CB 0.687 42.840 42.059 0.158 0.000 1.339 33 L HN 0.932 nan 8.230 nan 0.000 0.409 34 A N 1.846 124.765 122.820 0.166 0.000 2.407 34 A HA 0.685 5.005 4.320 0.000 0.000 0.248 34 A C -0.711 177.093 177.584 0.367 0.000 1.082 34 A CA 0.335 52.485 52.037 0.189 0.000 0.785 34 A CB -0.039 19.036 19.000 0.124 0.000 1.020 34 A HN 1.358 nan 8.150 nan 0.000 0.489 35 Y N -2.713 117.641 120.300 0.090 0.000 2.725 35 Y HA 0.591 5.141 4.550 0.000 0.000 0.333 35 Y C 0.783 176.701 175.900 0.031 0.000 1.242 35 Y CA -0.388 57.750 58.100 0.064 0.000 1.059 35 Y CB 0.763 39.247 38.460 0.039 0.000 1.306 35 Y HN 0.740 nan 8.280 nan 0.000 0.454 36 A N 1.129 123.970 122.820 0.036 0.000 1.940 36 A HA 0.006 4.327 4.320 0.000 0.000 0.219 36 A C 1.981 179.369 177.584 -0.327 0.000 1.176 36 A CA 2.162 54.151 52.037 -0.081 0.000 0.631 36 A CB -1.668 17.360 19.000 0.046 0.000 0.814 36 A HN 1.341 nan 8.150 nan 0.000 0.446 37 G N -1.961 106.433 108.800 -0.676 0.000 2.470 37 G HA2 0.304 4.264 3.960 0.000 0.000 0.220 37 G HA3 0.304 4.264 3.960 0.000 0.000 0.220 37 G C 1.112 175.387 174.900 -1.042 0.000 1.121 37 G CA 1.239 45.876 45.100 -0.772 0.000 0.766 37 G HN 1.630 nan 8.290 nan 0.000 0.553 38 G N -1.665 106.273 108.800 -1.437 0.000 2.145 38 G HA2 -0.002 3.958 3.960 0.000 0.000 0.203 38 G HA3 -0.002 3.958 3.960 0.000 0.000 0.203 38 G C -0.806 173.820 174.900 -0.456 0.000 1.096 38 G CA -0.090 44.619 45.100 -0.651 0.000 1.282 38 G HN 0.738 nan 8.290 nan 0.000 0.474 39 V N 1.395 121.228 119.914 -0.135 0.000 2.495 39 V HA 0.746 4.866 4.120 0.000 0.000 0.298 39 V C -0.465 175.684 176.094 0.091 0.000 1.031 39 V CA -0.504 61.792 62.300 -0.006 0.000 0.871 39 V CB 1.463 33.202 31.823 -0.139 0.000 0.988 39 V HN 0.938 nan 8.190 nan 0.000 0.432 40 L N 4.985 126.217 121.223 0.015 0.000 2.329 40 L HA 0.733 5.073 4.340 0.000 0.000 0.279 40 L C -1.356 175.335 176.870 -0.299 0.000 1.014 40 L CA 0.070 54.867 54.840 -0.072 0.000 0.814 40 L CB 1.445 43.447 42.059 -0.096 0.000 1.257 40 L HN 0.456 nan 8.230 nan 0.000 0.424 41 F N 4.626 124.617 119.950 0.067 0.000 2.477 41 F HA 0.656 5.183 4.527 0.000 0.000 0.335 41 F C -0.460 175.357 175.800 0.030 0.000 1.130 41 F CA -0.654 57.382 58.000 0.060 0.000 0.948 41 F CB 2.030 41.088 39.000 0.098 0.000 1.154 41 F HN 0.130 nan 8.300 nan 0.000 0.439 42 V N 2.950 122.979 119.914 0.192 0.000 2.577 42 V HA 0.897 5.017 4.120 0.000 0.000 0.303 42 V C -0.599 175.554 176.094 0.098 0.000 1.042 42 V CA -0.859 61.508 62.300 0.112 0.000 0.872 42 V CB 1.551 33.403 31.823 0.047 0.000 0.998 42 V HN 0.865 nan 8.190 nan 0.000 0.423 43 A N 3.538 126.407 122.820 0.082 0.000 2.449 43 A HA 0.806 5.126 4.320 0.000 0.000 0.302 43 A C -0.440 177.174 177.584 0.049 0.000 1.048 43 A CA -0.782 51.292 52.037 0.060 0.000 0.708 43 A CB 1.320 20.355 19.000 0.057 0.000 1.274 43 A HN 0.953 nan 8.150 nan 0.000 0.410 44 E N 1.854 122.078 120.200 0.039 0.000 2.257 44 E HA 0.377 4.727 4.350 0.000 0.000 0.278 44 E C -0.733 175.893 176.600 0.043 0.000 1.049 44 E CA -0.526 55.894 56.400 0.034 0.000 0.876 44 E CB 0.749 30.465 29.700 0.027 0.000 1.035 44 E HN 0.401 nan 8.360 nan 0.000 0.419 45 N N 4.788 123.513 118.700 0.042 0.000 2.599 45 N HA 0.132 4.872 4.740 0.000 0.000 0.283 45 N C -2.266 173.262 175.510 0.032 0.000 1.160 45 N CA -2.011 51.067 53.050 0.047 0.000 0.869 45 N CB 1.805 40.332 38.487 0.066 0.000 1.448 45 N HN 0.227 nan 8.380 nan 0.000 0.535 46 P HA -0.077 nan 4.420 nan 0.000 0.217 46 P C 0.680 177.982 177.300 0.003 0.000 1.151 46 P CA 0.654 63.760 63.100 0.010 0.000 0.828 46 P CB 0.250 31.952 31.700 0.004 0.000 0.788 47 S N 0.240 115.938 115.700 -0.005 0.000 2.568 47 S HA 0.015 4.485 4.470 0.000 0.000 0.282 47 S C 1.277 175.873 174.600 -0.005 0.000 1.338 47 S CA -0.447 57.740 58.200 -0.022 0.000 1.045 47 S CB 0.362 63.526 63.200 -0.059 0.000 0.873 47 S HN 0.122 nan 8.310 nan 0.000 0.516 48 R N 2.183 122.676 120.500 -0.011 0.000 2.334 48 R HA 0.280 4.620 4.340 0.000 0.000 0.212 48 R C 0.818 177.122 176.300 0.006 0.000 0.897 48 R CA 0.418 56.521 56.100 0.004 0.000 1.056 48 R CB -0.105 30.197 30.300 0.003 0.000 1.046 48 R HN 0.545 nan 8.270 nan 0.000 0.513 49 S N 0.090 115.781 115.700 -0.016 0.000 2.589 49 S HA 0.358 4.828 4.470 0.000 0.000 0.235 49 S C -0.043 174.547 174.600 -0.018 0.000 1.051 49 S CA -0.443 57.749 58.200 -0.012 0.000 0.978 49 S CB 0.611 63.793 63.200 -0.030 0.000 0.929 49 S HN 0.149 nan 8.310 nan 0.000 0.523 50 L N 4.019 125.201 121.223 -0.067 0.000 2.276 50 L HA 0.441 4.781 4.340 0.000 0.000 0.286 50 L C 0.272 177.219 176.870 0.129 0.000 1.024 50 L CA -0.613 54.163 54.840 -0.106 0.000 0.826 50 L CB 0.898 42.646 42.059 -0.520 0.000 1.211 50 L HN 0.265 nan 8.230 nan 0.000 0.422 51 Q N 3.151 123.133 119.800 0.304 0.000 2.368 51 Q HA 0.299 4.639 4.340 0.000 0.000 0.237 51 Q C -0.561 175.721 176.000 0.470 0.000 0.987 51 Q CA -0.430 55.568 55.803 0.324 0.000 0.896 51 Q CB 1.790 30.696 28.738 0.279 0.000 1.241 51 Q HN 0.597 nan 8.270 nan 0.000 0.485 52 K N 1.048 121.625 120.400 0.295 0.000 2.521 52 K HA 0.382 4.702 4.320 0.000 0.000 0.213 52 K C -0.239 176.357 176.600 -0.007 0.000 1.223 52 K CA -0.000 56.379 56.287 0.153 0.000 1.013 52 K CB 0.992 33.525 32.500 0.055 0.000 1.017 52 K HN 0.549 nan 8.250 nan 0.000 0.591 53 I N 0.957 121.574 120.570 0.079 0.000 2.466 53 I HA 0.271 4.441 4.170 0.000 0.000 0.289 53 I C -0.644 175.543 176.117 0.117 0.000 1.026 53 I CA -0.539 60.758 61.300 -0.006 0.000 1.078 53 I CB 2.160 40.162 38.000 0.003 0.000 1.249 53 I HN -0.128 nan 8.210 nan 0.000 0.429 54 S N 3.379 119.069 115.700 -0.017 0.000 2.638 54 S HA 0.316 4.786 4.470 0.000 0.000 0.274 54 S C -1.053 173.065 174.600 -0.803 0.000 1.157 54 S CA -0.751 57.265 58.200 -0.307 0.000 0.826 54 S CB 2.422 65.561 63.200 -0.102 0.000 1.139 54 S HN 0.677 nan 8.310 nan 0.000 0.474 55 E N 0.988 120.501 120.200 -1.145 0.000 2.283 55 E HA 0.360 4.710 4.350 0.000 0.000 0.278 55 E C -0.118 176.314 176.600 -0.281 0.000 1.027 55 E CA -0.317 55.578 56.400 -0.843 0.000 0.843 55 E CB 0.480 29.757 29.700 -0.704 0.000 1.062 55 E HN 0.543 nan 8.360 nan 0.000 0.401 56 L N 3.583 124.763 121.223 -0.073 0.000 2.347 56 L HA 0.231 4.571 4.340 0.000 0.000 0.196 56 L C 0.198 177.186 176.870 0.197 0.000 1.072 56 L CA 0.177 55.047 54.840 0.050 0.000 0.817 56 L CB 0.279 42.418 42.059 0.133 0.000 1.029 56 L HN 0.609 nan 8.230 nan 0.000 0.478 57 Y N -0.789 119.529 120.300 0.030 0.000 2.896 57 Y HA 0.150 4.700 4.550 0.000 0.000 0.317 57 Y C 0.588 176.537 175.900 0.083 0.000 1.444 57 Y CA -1.167 56.967 58.100 0.057 0.000 1.084 57 Y CB 0.592 39.100 38.460 0.080 0.000 1.382 57 Y HN -0.080 nan 8.280 nan 0.000 0.471 58 D N 0.382 120.662 120.400 -0.200 0.000 2.177 58 D HA -0.197 4.443 4.640 0.000 0.000 0.189 58 D C 0.864 177.220 176.300 0.092 0.000 1.002 58 D CA 1.968 55.930 54.000 -0.064 0.000 0.845 58 D CB 0.058 40.830 40.800 -0.047 0.000 0.960 58 D HN 0.405 nan 8.370 nan 0.000 0.447 59 R N -0.145 120.431 120.500 0.127 0.000 2.586 59 R HA 0.282 4.622 4.340 0.000 0.000 0.336 59 R C -0.483 175.911 176.300 0.158 0.000 1.060 59 R CA -0.057 56.101 56.100 0.096 0.000 1.079 59 R CB 1.425 31.676 30.300 -0.082 0.000 1.317 59 R HN 0.014 nan 8.270 nan 0.000 0.568 60 V N 0.420 120.465 119.914 0.219 0.000 2.487 60 V HA 0.596 4.716 4.120 0.000 0.000 0.298 60 V C 0.339 176.587 176.094 0.257 0.000 1.028 60 V CA -0.889 61.559 62.300 0.247 0.000 0.860 60 V CB 1.856 33.828 31.823 0.248 0.000 0.991 60 V HN 0.317 nan 8.190 nan 0.000 0.427 61 G N 2.693 111.691 108.800 0.330 0.000 2.489 61 G HA2 0.756 4.716 3.960 0.000 0.000 0.327 61 G HA3 0.756 4.716 3.960 0.000 0.000 0.327 61 G C -1.727 173.329 174.900 0.261 0.000 1.189 61 G CA -0.560 44.718 45.100 0.297 0.000 0.962 61 G HN 0.551 nan 8.290 nan 0.000 0.486 62 F N 0.741 120.590 119.950 -0.168 0.000 2.556 62 F HA 0.743 5.270 4.527 0.000 0.000 0.314 62 F C -0.343 175.233 175.800 -0.374 0.000 1.106 62 F CA -0.781 57.119 58.000 -0.167 0.000 0.911 62 F CB 2.154 41.096 39.000 -0.097 0.000 1.190 62 F HN 0.759 nan 8.300 nan 0.000 0.448 63 A N 4.126 126.411 122.820 -0.892 0.000 2.455 63 A HA 0.972 5.292 4.320 0.000 0.000 0.300 63 A C -1.725 175.295 177.584 -0.939 0.000 1.040 63 A CA -0.098 51.499 52.037 -0.733 0.000 0.697 63 A CB 1.316 20.138 19.000 -0.297 0.000 1.265 63 A HN 1.602 nan 8.150 nan 0.000 0.407 64 A N 0.423 122.726 122.820 -0.861 0.000 2.566 64 A HA 1.020 5.340 4.320 0.000 0.000 0.292 64 A C -0.501 176.629 177.584 -0.757 0.000 1.112 64 A CA -0.088 51.416 52.037 -0.889 0.000 0.707 64 A CB 1.468 19.771 19.000 -1.162 0.000 1.302 64 A HN 2.589 nan 8.150 nan 0.000 0.409 65 A N -0.399 122.132 122.820 -0.483 0.000 2.449 65 A HA 0.996 5.316 4.320 0.000 0.000 0.302 65 A C 0.199 177.798 177.584 0.026 0.000 1.048 65 A CA 0.285 52.206 52.037 -0.192 0.000 0.708 65 A CB 1.196 20.146 19.000 -0.083 0.000 1.274 65 A HN 2.854 nan 8.150 nan 0.000 0.410 66 G N 0.614 109.549 108.800 0.224 0.000 2.260 66 G HA2 0.199 4.159 3.960 0.000 0.000 0.250 66 G HA3 0.199 4.159 3.960 0.000 0.000 0.250 66 G C -0.665 174.434 174.900 0.331 0.000 1.340 66 G CA -0.362 44.888 45.100 0.249 0.000 1.056 66 G HN 0.858 nan 8.290 nan 0.000 0.471 67 K N 0.339 120.845 120.400 0.176 0.000 2.383 67 K HA 0.444 4.764 4.320 0.000 0.000 0.286 67 K C 1.186 177.659 176.600 -0.211 0.000 1.051 67 K CA -0.257 56.041 56.287 0.019 0.000 0.974 67 K CB 0.301 32.752 32.500 -0.082 0.000 0.968 67 K HN 0.420 nan 8.250 nan 0.000 0.475 68 F N 5.161 124.805 119.950 -0.510 0.000 2.026 68 F HA -0.309 4.218 4.527 -0.000 0.000 0.296 68 F C 1.701 177.005 175.800 -0.827 0.000 1.133 68 F CA 2.594 59.924 58.000 -1.116 0.000 1.188 68 F CB -0.459 38.215 39.000 -0.542 0.000 0.968 68 F HN 0.860 nan 8.300 nan 0.000 0.476 69 N N -0.445 118.030 118.700 -0.376 0.000 2.184 69 N HA -0.262 4.478 4.740 0.000 0.000 0.190 69 N C 1.503 176.755 175.510 -0.430 0.000 1.011 69 N CA 1.924 54.760 53.050 -0.358 0.000 0.867 69 N CB -0.691 37.721 38.487 -0.126 0.000 0.993 69 N HN 0.543 nan 8.380 nan 0.000 0.433 70 E N -0.572 119.348 120.200 -0.467 0.000 2.158 70 E HA -0.075 4.275 4.350 0.000 0.000 0.191 70 E C 1.143 177.640 176.600 -0.172 0.000 0.982 70 E CA 1.007 57.107 56.400 -0.500 0.000 0.823 70 E CB -0.081 29.094 29.700 -0.875 0.000 0.766 70 E HN 0.747 nan 8.360 nan 0.000 0.468 71 F N -0.583 119.268 119.950 -0.165 0.000 2.754 71 F HA 0.269 4.797 4.527 0.000 0.000 0.297 71 F C 1.416 177.154 175.800 -0.103 0.000 1.122 71 F CA 0.129 58.115 58.000 -0.022 0.000 1.400 71 F CB -0.296 38.731 39.000 0.045 0.000 1.117 71 F HN -0.172 nan 8.300 nan 0.000 0.587 72 D N 0.765 120.904 120.400 -0.435 0.000 2.123 72 D HA -0.197 4.443 4.640 0.000 0.000 0.200 72 D C 2.074 178.265 176.300 -0.183 0.000 0.976 72 D CA 1.308 55.053 54.000 -0.425 0.000 0.831 72 D CB -0.330 39.923 40.800 -0.913 0.000 0.974 72 D HN 0.170 nan 8.370 nan 0.000 0.469 73 N N -0.183 118.431 118.700 -0.143 0.000 2.061 73 N HA -0.158 4.582 4.740 0.000 0.000 0.193 73 N C 1.596 177.145 175.510 0.066 0.000 1.030 73 N CA 0.854 53.899 53.050 -0.009 0.000 0.856 73 N CB -0.167 38.364 38.487 0.073 0.000 1.023 73 N HN 0.192 nan 8.380 nan 0.000 0.424 74 L N 1.451 122.762 121.223 0.145 0.000 2.217 74 L HA 0.017 4.357 4.340 0.000 0.000 0.211 74 L C 2.480 179.388 176.870 0.063 0.000 1.107 74 L CA 0.977 55.946 54.840 0.216 0.000 0.783 74 L CB -0.884 41.345 42.059 0.282 0.000 0.919 74 L HN 0.177 nan 8.230 nan 0.000 0.442 75 R N -0.458 119.917 120.500 -0.209 0.000 2.073 75 R HA -0.098 4.242 4.340 0.000 0.000 0.229 75 R C 2.373 178.520 176.300 -0.255 0.000 1.120 75 R CA 0.974 56.701 56.100 -0.621 0.000 0.967 75 R CB 0.029 29.944 30.300 -0.641 0.000 0.862 75 R HN 0.245 nan 8.270 nan 0.000 0.436 76 R N -0.575 119.845 120.500 -0.132 0.000 2.080 76 R HA -0.093 4.247 4.340 0.000 0.000 0.236 76 R C 2.358 178.638 176.300 -0.034 0.000 1.137 76 R CA 1.544 57.601 56.100 -0.072 0.000 0.943 76 R CB -0.652 29.619 30.300 -0.047 0.000 0.846 76 R HN 0.370 nan 8.270 nan 0.000 0.431 77 G N -0.231 108.568 108.800 -0.002 0.000 2.470 77 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 77 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 77 G C 1.385 176.280 174.900 -0.008 0.000 1.121 77 G CA 0.794 45.901 45.100 0.012 0.000 0.766 77 G HN 0.470 nan 8.290 nan 0.000 0.553 78 G N 0.801 109.585 108.800 -0.027 0.000 2.408 78 G HA2 -0.055 3.905 3.960 0.000 0.000 0.215 78 G HA3 -0.055 3.905 3.960 0.000 0.000 0.215 78 G C 1.699 176.603 174.900 0.006 0.000 1.156 78 G CA 0.435 45.482 45.100 -0.089 0.000 0.793 78 G HN 0.431 nan 8.290 nan 0.000 0.535 79 I N 0.274 120.836 120.570 -0.013 0.000 2.315 79 I HA -0.187 3.983 4.170 0.000 0.000 0.248 79 I C 2.994 179.130 176.117 0.032 0.000 1.117 79 I CA 1.006 62.316 61.300 0.017 0.000 1.404 79 I CB -0.123 37.867 38.000 -0.018 0.000 1.071 79 I HN 0.222 nan 8.210 nan 0.000 0.419 80 Q N -0.139 119.674 119.800 0.021 0.000 2.084 80 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 80 Q C 2.184 178.191 176.000 0.011 0.000 0.978 80 Q CA 1.846 57.657 55.803 0.013 0.000 0.844 80 Q CB -0.242 28.504 28.738 0.012 0.000 0.898 80 Q HN 0.469 nan 8.270 nan 0.000 0.426 81 F N 1.040 120.930 119.950 -0.100 0.000 2.102 81 F HA -0.178 4.349 4.527 0.000 0.000 0.298 81 F C 2.135 177.853 175.800 -0.137 0.000 1.105 81 F CA 1.363 59.292 58.000 -0.119 0.000 1.239 81 F CB -0.273 38.624 39.000 -0.173 0.000 0.991 81 F HN 0.005 nan 8.300 nan 0.000 0.474 82 A N 0.026 122.825 122.820 -0.035 0.000 1.877 82 A HA -0.185 4.135 4.320 0.000 0.000 0.216 82 A C 1.957 179.312 177.584 -0.381 0.000 1.186 82 A CA 1.980 53.847 52.037 -0.282 0.000 0.620 82 A CB -1.070 17.806 19.000 -0.207 0.000 0.822 82 A HN 0.439 nan 8.150 nan 0.000 0.443 83 D N -0.533 119.822 120.400 -0.075 0.000 2.117 83 D HA -0.095 4.545 4.640 0.000 0.000 0.197 83 D C 2.047 178.344 176.300 -0.004 0.000 0.987 83 D CA 1.879 55.927 54.000 0.081 0.000 0.829 83 D CB -0.676 40.174 40.800 0.084 0.000 0.961 83 D HN 0.394 nan 8.370 nan 0.000 0.460 84 T N 0.927 115.420 114.554 -0.102 0.000 2.746 84 T HA -0.104 4.246 4.350 0.000 0.000 0.267 84 T C 1.898 176.520 174.700 -0.130 0.000 1.039 84 T CA 0.865 62.902 62.100 -0.105 0.000 1.142 84 T CB 0.101 68.872 68.868 -0.162 0.000 0.866 84 T HN 0.104 nan 8.240 nan 0.000 0.444 85 R N 0.611 120.942 120.500 -0.281 0.000 2.093 85 R HA 0.086 4.427 4.340 0.000 0.000 0.224 85 R C 2.833 179.118 176.300 -0.026 0.000 1.101 85 R CA 1.128 57.118 56.100 -0.183 0.000 0.979 85 R CB -1.001 29.081 30.300 -0.364 0.000 0.877 85 R HN 0.458 nan 8.270 nan 0.000 0.441 86 G N -0.237 108.512 108.800 -0.085 0.000 2.471 86 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 86 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 86 G C 1.235 176.220 174.900 0.141 0.000 1.125 86 G CA 0.268 45.414 45.100 0.077 0.000 0.775 86 G HN 0.298 nan 8.290 nan 0.000 0.548 87 Y N 1.450 121.736 120.300 -0.024 0.000 2.262 87 Y HA 0.340 4.890 4.550 0.000 0.000 0.295 87 Y C 2.781 178.605 175.900 -0.128 0.000 1.121 87 Y CA 0.753 58.825 58.100 -0.047 0.000 1.144 87 Y CB -0.254 38.173 38.460 -0.056 0.000 1.043 87 Y HN 0.184 nan 8.280 nan 0.000 0.528 88 A N -1.126 121.555 122.820 -0.231 0.000 2.067 88 A HA -0.038 4.282 4.320 0.000 0.000 0.219 88 A C 0.699 177.799 177.584 -0.808 0.000 1.158 88 A CA 1.479 53.189 52.037 -0.544 0.000 0.661 88 A CB -0.631 17.992 19.000 -0.629 0.000 0.801 88 A HN 0.567 nan 8.150 nan 0.000 0.452 89 Y N -1.940 118.290 120.300 -0.116 0.000 2.420 89 Y HA 0.523 5.073 4.550 0.000 0.000 0.099 89 Y C 0.024 175.880 175.900 -0.074 0.000 1.023 89 Y CA -0.480 57.566 58.100 -0.090 0.000 1.758 89 Y CB 0.087 38.505 38.460 -0.071 0.000 1.102 89 Y HN 0.158 nan 8.280 nan 0.000 0.246 90 D N -1.372 119.141 120.400 0.187 0.000 2.645 90 D HA 0.359 4.999 4.640 0.000 0.000 0.228 90 D C 0.351 176.741 176.300 0.150 0.000 1.148 90 D CA -0.510 53.554 54.000 0.107 0.000 0.860 90 D CB 1.601 42.443 40.800 0.070 0.000 1.548 90 D HN 0.233 nan 8.370 nan 0.000 0.460 91 R N 0.893 121.506 120.500 0.188 0.000 2.119 91 R HA -0.177 4.163 4.340 0.000 0.000 0.246 91 R C 1.440 177.922 176.300 0.303 0.000 1.146 91 R CA 1.142 57.444 56.100 0.337 0.000 0.962 91 R CB -0.138 30.317 30.300 0.259 0.000 0.863 91 R HN 0.250 nan 8.270 nan 0.000 0.442 92 R N 0.805 121.396 120.500 0.151 0.000 2.357 92 R HA -0.048 4.292 4.340 0.000 0.000 0.202 92 R C 0.750 177.111 176.300 0.101 0.000 1.047 92 R CA 0.887 57.037 56.100 0.084 0.000 1.034 92 R CB 0.025 30.289 30.300 -0.059 0.000 0.875 92 R HN 0.250 nan 8.270 nan 0.000 0.473 93 D N -1.052 119.400 120.400 0.087 0.000 2.360 93 D HA 0.030 4.670 4.640 0.000 0.000 0.210 93 D C -0.394 175.910 176.300 0.006 0.000 1.047 93 D CA 0.232 54.243 54.000 0.019 0.000 0.854 93 D CB 0.645 41.420 40.800 -0.043 0.000 0.936 93 D HN -0.059 nan 8.370 nan 0.000 0.514 94 V N 1.938 121.874 119.914 0.037 0.000 2.461 94 V HA 0.219 4.339 4.120 0.000 0.000 0.275 94 V C 0.703 176.838 176.094 0.067 0.000 1.047 94 V CA 0.014 62.287 62.300 -0.045 0.000 0.955 94 V CB 1.296 32.926 31.823 -0.321 0.000 0.988 94 V HN 0.143 nan 8.190 nan 0.000 0.471 95 T N 1.264 115.848 114.554 0.051 0.000 2.906 95 T HA 0.558 4.908 4.350 0.000 0.000 0.295 95 T C 1.150 175.887 174.700 0.062 0.000 1.075 95 T CA 0.001 62.148 62.100 0.078 0.000 1.005 95 T CB 1.862 70.766 68.868 0.059 0.000 1.136 95 T HN 0.632 nan 8.240 nan 0.000 0.498 96 G N 0.659 109.516 108.800 0.094 0.000 2.418 96 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 96 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 96 G C 1.419 176.257 174.900 -0.103 0.000 1.158 96 G CA 0.738 45.895 45.100 0.095 0.000 0.771 96 G HN 0.863 nan 8.290 nan 0.000 0.545 97 R N 0.197 120.620 120.500 -0.128 0.000 2.103 97 R HA -0.161 4.179 4.340 0.000 0.000 0.242 97 R C 2.652 178.781 176.300 -0.285 0.000 1.142 97 R CA 2.033 57.915 56.100 -0.363 0.000 0.960 97 R CB -0.287 29.945 30.300 -0.113 0.000 0.858 97 R HN 0.481 nan 8.270 nan 0.000 0.439 98 Q N -0.302 119.419 119.800 -0.132 0.000 2.123 98 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 98 Q C 2.095 177.962 176.000 -0.222 0.000 0.966 98 Q CA 0.817 56.558 55.803 -0.103 0.000 0.845 98 Q CB 0.064 28.837 28.738 0.057 0.000 0.907 98 Q HN 0.262 nan 8.270 nan 0.000 0.439 99 L N 0.210 121.329 121.223 -0.174 0.000 2.093 99 L HA -0.112 4.228 4.340 0.000 0.000 0.208 99 L C 2.260 178.971 176.870 -0.266 0.000 1.085 99 L CA 1.646 56.316 54.840 -0.283 0.000 0.755 99 L CB -1.437 40.592 42.059 -0.049 0.000 0.904 99 L HN 0.210 nan 8.230 nan 0.000 0.435 100 A N -0.201 122.501 122.820 -0.197 0.000 1.873 100 A HA -0.223 4.097 4.320 0.000 0.000 0.215 100 A C 2.155 179.642 177.584 -0.162 0.000 1.186 100 A CA 1.645 53.593 52.037 -0.149 0.000 0.616 100 A CB -0.615 18.074 19.000 -0.519 0.000 0.823 100 A HN 0.431 nan 8.150 nan 0.000 0.442 101 N N 0.407 118.955 118.700 -0.254 0.000 2.149 101 N HA -0.135 4.605 4.740 0.000 0.000 0.188 101 N C 1.674 177.048 175.510 -0.227 0.000 1.019 101 N CA 1.785 54.712 53.050 -0.205 0.000 0.857 101 N CB -0.311 38.059 38.487 -0.195 0.000 0.997 101 N HN 0.217 nan 8.380 nan 0.000 0.426 102 V N 0.426 120.108 119.914 -0.386 0.000 2.307 102 V HA -0.204 3.916 4.120 0.000 0.000 0.245 102 V C 1.875 177.778 176.094 -0.319 0.000 1.045 102 V CA 1.305 63.302 62.300 -0.505 0.000 1.024 102 V CB -0.837 30.365 31.823 -1.035 0.000 0.651 102 V HN 0.217 nan 8.190 nan 0.000 0.449 103 Y N 0.907 121.087 120.300 -0.200 0.000 2.165 103 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 103 Y C 2.558 178.405 175.900 -0.088 0.000 1.155 103 Y CA 1.075 59.114 58.100 -0.102 0.000 1.164 103 Y CB -1.252 37.187 38.460 -0.036 0.000 0.978 103 Y HN 0.191 nan 8.280 nan 0.000 0.513 104 A N -0.341 122.514 122.820 0.057 0.000 1.865 104 A HA -0.321 3.999 4.320 0.000 0.000 0.217 104 A C 2.169 179.736 177.584 -0.028 0.000 1.191 104 A CA 2.148 54.180 52.037 -0.008 0.000 0.623 104 A CB -0.895 18.079 19.000 -0.043 0.000 0.826 104 A HN 0.444 nan 8.150 nan 0.000 0.444 105 Q N -0.845 118.921 119.800 -0.056 0.000 2.084 105 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 105 Q C 2.211 178.188 176.000 -0.039 0.000 0.978 105 Q CA 2.316 58.085 55.803 -0.057 0.000 0.844 105 Q CB -0.407 28.280 28.738 -0.084 0.000 0.898 105 Q HN 0.734 nan 8.270 nan 0.000 0.426 106 T N 0.296 114.829 114.554 -0.036 0.000 2.668 106 T HA -0.103 4.247 4.350 0.000 0.000 0.262 106 T C 1.739 176.425 174.700 -0.024 0.000 1.045 106 T CA 1.146 63.230 62.100 -0.027 0.000 1.152 106 T CB -0.359 68.512 68.868 0.006 0.000 0.864 106 T HN 0.181 nan 8.240 nan 0.000 0.419 107 L N 0.900 122.130 121.223 0.012 0.000 2.042 107 L HA -0.042 4.298 4.340 0.000 0.000 0.210 107 L C 3.041 179.941 176.870 0.050 0.000 1.076 107 L CA 1.366 56.218 54.840 0.021 0.000 0.749 107 L CB -1.075 41.014 42.059 0.049 0.000 0.893 107 L HN 0.403 nan 8.230 nan 0.000 0.432 108 G N -0.924 107.886 108.800 0.015 0.000 2.469 108 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 108 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 108 G C 1.578 176.530 174.900 0.086 0.000 1.150 108 G CA 1.475 46.593 45.100 0.030 0.000 0.763 108 G HN 0.305 nan 8.290 nan 0.000 0.561 109 T N 1.012 115.589 114.554 0.037 0.000 2.851 109 T HA 0.066 4.416 4.350 0.000 0.000 0.262 109 T C 2.416 177.133 174.700 0.028 0.000 1.043 109 T CA 0.639 62.757 62.100 0.030 0.000 1.140 109 T CB -0.092 68.773 68.868 -0.005 0.000 0.872 109 T HN 0.244 nan 8.240 nan 0.000 0.446 110 I N 0.605 121.168 120.570 -0.011 0.000 2.163 110 I HA -0.183 3.987 4.170 0.000 0.000 0.243 110 I C 2.137 178.284 176.117 0.051 0.000 1.085 110 I CA 1.478 62.744 61.300 -0.056 0.000 1.347 110 I CB -0.440 37.408 38.000 -0.255 0.000 1.044 110 I HN 0.152 nan 8.210 nan 0.000 0.408 111 F N 1.649 121.598 119.950 -0.002 0.000 2.120 111 F HA -0.289 4.238 4.527 0.000 0.000 0.300 111 F C 2.482 178.307 175.800 0.043 0.000 1.095 111 F CA 2.176 60.211 58.000 0.058 0.000 1.249 111 F CB -0.396 38.653 39.000 0.082 0.000 0.995 111 F HN -0.031 nan 8.300 nan 0.000 0.480 112 T N -0.764 113.866 114.554 0.126 0.000 3.009 112 T HA -0.028 4.322 4.350 0.000 0.000 0.258 112 T C 1.490 176.178 174.700 -0.021 0.000 1.063 112 T CA 1.189 63.315 62.100 0.044 0.000 1.139 112 T CB 0.023 68.957 68.868 0.110 0.000 0.890 112 T HN 0.228 nan 8.240 nan 0.000 0.471 113 E N 0.584 120.776 120.200 -0.014 0.000 2.465 113 E HA 0.213 4.563 4.350 0.000 0.000 0.209 113 E C 0.785 177.368 176.600 -0.029 0.000 0.951 113 E CA 0.084 56.471 56.400 -0.021 0.000 0.997 113 E CB 0.339 30.034 29.700 -0.007 0.000 1.025 113 E HN 0.520 nan 8.360 nan 0.000 0.500 114 Q N 0.067 119.847 119.800 -0.033 0.000 2.318 114 Q HA 0.424 4.764 4.340 0.000 0.000 0.222 114 Q C 0.966 176.945 176.000 -0.035 0.000 1.003 114 Q CA 0.085 55.878 55.803 -0.017 0.000 0.936 114 Q CB 1.167 29.912 28.738 0.011 0.000 1.204 114 Q HN 0.060 nan 8.270 nan 0.000 0.524 115 A N 1.083 123.891 122.820 -0.020 0.000 2.014 115 A HA -0.056 4.265 4.320 0.000 0.000 0.218 115 A C 0.690 178.249 177.584 -0.043 0.000 1.163 115 A CA 1.153 53.169 52.037 -0.036 0.000 0.652 115 A CB 0.222 19.207 19.000 -0.025 0.000 0.808 115 A HN 0.492 nan 8.150 nan 0.000 0.449 116 K N 0.328 120.722 120.400 -0.010 0.000 2.482 116 K HA 0.404 4.724 4.320 0.000 0.000 0.251 116 K C -3.143 173.490 176.600 0.054 0.000 0.936 116 K CA -2.281 54.004 56.287 -0.003 0.000 0.791 116 K CB 2.330 34.839 32.500 0.015 0.000 1.213 116 K HN -0.010 nan 8.250 nan 0.000 0.428 117 P HA 0.055 nan 4.420 nan 0.000 0.275 117 P C -0.911 176.584 177.300 0.325 0.000 1.266 117 P CA -0.322 62.874 63.100 0.161 0.000 0.793 117 P CB 0.441 32.222 31.700 0.135 0.000 1.074 118 Y N 0.006 120.402 120.300 0.160 0.000 2.336 118 Y HA 0.128 4.678 4.550 0.000 0.000 0.335 118 Y C 1.093 177.071 175.900 0.130 0.000 1.046 118 Y CA -0.316 57.864 58.100 0.133 0.000 1.198 118 Y CB 0.183 38.733 38.460 0.151 0.000 1.182 118 Y HN 0.337 nan 8.280 nan 0.000 0.502 119 E N 3.553 123.820 120.200 0.113 0.000 1.979 119 E HA 0.360 4.710 4.350 0.000 0.000 0.285 119 E C -0.825 175.847 176.600 0.121 0.000 1.188 119 E CA -0.321 56.116 56.400 0.062 0.000 1.214 119 E CB 0.073 29.773 29.700 0.001 0.000 1.210 119 E HN 0.389 nan 8.360 nan 0.000 0.477 120 V N -1.212 118.828 119.914 0.210 0.000 3.147 120 V HA 0.591 4.711 4.120 0.000 0.000 0.306 120 V C -1.053 175.147 176.094 0.175 0.000 1.209 120 V CA -1.035 61.386 62.300 0.203 0.000 1.023 120 V CB 2.440 34.417 31.823 0.258 0.000 1.059 120 V HN 0.313 nan 8.190 nan 0.000 0.435 121 E N 1.683 121.920 120.200 0.062 0.000 2.275 121 E HA 0.775 5.125 4.350 0.000 0.000 0.270 121 E C -1.721 174.801 176.600 -0.129 0.000 0.882 121 E CA -0.763 55.643 56.400 0.009 0.000 0.758 121 E CB 2.103 31.820 29.700 0.028 0.000 1.195 121 E HN 0.904 nan 8.360 nan 0.000 0.419 122 L N 1.119 122.245 121.223 -0.161 0.000 2.376 122 L HA 0.776 5.116 4.340 0.000 0.000 0.258 122 L C -1.143 175.592 176.870 -0.226 0.000 1.013 122 L CA -1.036 53.615 54.840 -0.315 0.000 0.822 122 L CB 1.539 43.304 42.059 -0.489 0.000 1.388 122 L HN 0.549 nan 8.230 nan 0.000 0.413 123 C N 1.305 120.427 119.300 -0.297 0.000 2.408 123 C HA 0.900 5.360 4.460 0.000 0.000 0.321 123 C C -0.544 174.447 174.990 0.001 0.000 1.245 123 C CA -0.329 58.640 59.018 -0.082 0.000 1.523 123 C CB 1.136 28.886 27.740 0.016 0.000 2.178 123 C HN 0.671 nan 8.230 nan 0.000 0.488 124 V N 5.724 125.747 119.914 0.181 0.000 2.409 124 V HA 0.800 4.920 4.120 0.000 0.000 0.291 124 V C 0.399 176.709 176.094 0.359 0.000 1.020 124 V CA -0.062 62.417 62.300 0.299 0.000 0.848 124 V CB 1.358 33.373 31.823 0.320 0.000 0.990 124 V HN 1.146 nan 8.190 nan 0.000 0.430 125 A N 4.212 127.261 122.820 0.382 0.000 2.365 125 A HA 0.890 5.211 4.320 0.000 0.000 0.318 125 A C -0.671 177.085 177.584 0.286 0.000 1.091 125 A CA -0.611 51.618 52.037 0.319 0.000 0.763 125 A CB 1.623 20.824 19.000 0.336 0.000 1.248 125 A HN 0.806 nan 8.150 nan 0.000 0.442 126 E N 1.310 121.628 120.200 0.197 0.000 2.263 126 E HA 0.537 4.887 4.350 0.000 0.000 0.268 126 E C -0.937 175.704 176.600 0.069 0.000 0.884 126 E CA -0.667 55.822 56.400 0.148 0.000 0.766 126 E CB 1.842 31.635 29.700 0.154 0.000 1.196 126 E HN 0.773 nan 8.360 nan 0.000 0.416 127 V N 0.967 120.906 119.914 0.043 0.000 3.211 127 V HA 0.909 5.029 4.120 0.000 0.000 0.319 127 V C 0.384 176.443 176.094 -0.058 0.000 1.096 127 V CA -0.502 61.793 62.300 -0.008 0.000 1.029 127 V CB 1.210 33.031 31.823 -0.002 0.000 1.137 127 V HN 0.775 nan 8.190 nan 0.000 0.453 128 A N 0.456 123.243 122.820 -0.055 0.000 2.327 128 A HA 0.437 4.757 4.320 0.000 0.000 0.255 128 A C 0.309 177.854 177.584 -0.064 0.000 1.099 128 A CA -0.397 51.604 52.037 -0.060 0.000 0.801 128 A CB -0.292 18.701 19.000 -0.012 0.000 1.062 128 A HN 1.003 nan 8.150 nan 0.000 0.496 129 H N -0.759 118.353 119.070 0.069 0.000 2.615 129 H HA 0.077 4.633 4.556 0.000 0.000 0.363 129 H C -0.544 174.848 175.328 0.107 0.000 1.148 129 H CA 0.423 56.533 56.048 0.103 0.000 1.401 129 H CB 0.370 30.191 29.762 0.098 0.000 1.461 129 H HN 0.635 nan 8.280 nan 0.000 0.588 130 Y N 1.011 121.411 120.300 0.166 0.000 2.865 130 Y HA -0.052 4.498 4.550 0.000 0.000 0.338 130 Y C 1.415 177.362 175.900 0.079 0.000 1.269 130 Y CA 1.775 59.931 58.100 0.093 0.000 1.585 130 Y CB -0.311 38.196 38.460 0.078 0.000 1.224 130 Y HN 0.968 nan 8.280 nan 0.000 0.554 131 G N 3.521 112.051 108.800 -0.450 0.000 2.284 131 G HA2 -0.259 3.701 3.960 0.000 0.000 0.230 131 G HA3 -0.259 3.701 3.960 0.000 0.000 0.230 131 G C 0.338 175.172 174.900 -0.110 0.000 1.021 131 G CA 0.196 45.119 45.100 -0.295 0.000 0.619 131 G HN 0.615 nan 8.290 nan 0.000 0.510 132 E N 0.695 120.881 120.200 -0.023 0.000 2.397 132 E HA 0.500 4.850 4.350 0.000 0.000 0.254 132 E C 0.183 176.768 176.600 -0.024 0.000 1.231 132 E CA 0.485 56.889 56.400 0.008 0.000 0.954 132 E CB 0.396 30.139 29.700 0.072 0.000 1.024 132 E HN 0.509 nan 8.360 nan 0.000 0.481 133 T N -0.927 113.619 114.554 -0.012 0.000 3.038 133 T HA 0.433 4.783 4.350 0.000 0.000 0.344 133 T C -0.651 174.042 174.700 -0.012 0.000 1.054 133 T CA -0.978 61.108 62.100 -0.024 0.000 1.092 133 T CB 0.541 69.392 68.868 -0.027 0.000 1.031 133 T HN 0.384 nan 8.240 nan 0.000 0.482 134 K N 2.526 122.918 120.400 -0.014 0.000 2.464 134 K HA 0.499 4.819 4.320 0.000 0.000 0.253 134 K C -0.494 176.089 176.600 -0.027 0.000 0.933 134 K CA -0.939 55.342 56.287 -0.010 0.000 0.801 134 K CB 1.862 34.367 32.500 0.009 0.000 1.271 134 K HN 0.519 nan 8.250 nan 0.000 0.430 135 R N 3.448 123.929 120.500 -0.031 0.000 2.489 135 R HA 0.143 4.483 4.340 0.000 0.000 0.287 135 R C -2.211 174.054 176.300 -0.058 0.000 1.053 135 R CA -1.487 54.584 56.100 -0.048 0.000 1.036 135 R CB -0.167 30.098 30.300 -0.058 0.000 0.966 135 R HN 0.410 nan 8.270 nan 0.000 0.432 136 P HA -0.081 nan 4.420 nan 0.000 0.270 136 P C -0.733 176.512 177.300 -0.093 0.000 1.221 136 P CA 0.343 63.404 63.100 -0.065 0.000 0.788 136 P CB 0.562 32.218 31.700 -0.073 0.000 0.904 137 E N 0.469 120.624 120.200 -0.075 0.000 2.266 137 E HA 0.574 4.924 4.350 0.000 0.000 0.268 137 E C -1.007 175.485 176.600 -0.180 0.000 0.879 137 E CA -0.620 55.680 56.400 -0.166 0.000 0.762 137 E CB 1.389 31.052 29.700 -0.061 0.000 1.199 137 E HN 0.245 nan 8.360 nan 0.000 0.422 138 L N 2.485 123.474 121.223 -0.390 0.000 2.401 138 L HA 0.570 4.910 4.340 0.000 0.000 0.266 138 L C -1.375 175.207 176.870 -0.480 0.000 0.991 138 L CA -0.850 53.837 54.840 -0.256 0.000 0.818 138 L CB 1.228 43.167 42.059 -0.200 0.000 1.321 138 L HN 0.523 nan 8.230 nan 0.000 0.413 139 Y N 0.933 121.228 120.300 -0.008 0.000 2.477 139 Y HA 0.629 5.179 4.550 0.000 0.000 0.347 139 Y C -0.388 175.496 175.900 -0.027 0.000 0.981 139 Y CA -0.734 57.355 58.100 -0.019 0.000 1.033 139 Y CB 2.407 40.874 38.460 0.011 0.000 1.245 139 Y HN 0.449 nan 8.280 nan 0.000 0.455 140 R N 2.660 123.223 120.500 0.105 0.000 2.599 140 R HA 0.792 5.132 4.340 0.000 0.000 0.295 140 R C -2.108 174.206 176.300 0.024 0.000 0.963 140 R CA -0.709 55.407 56.100 0.028 0.000 0.883 140 R CB 0.945 31.231 30.300 -0.023 0.000 1.171 140 R HN 0.686 nan 8.270 nan 0.000 0.450 141 I N 3.227 123.790 120.570 -0.012 0.000 2.418 141 I HA 0.225 4.395 4.170 0.000 0.000 0.287 141 I C 0.517 176.595 176.117 -0.066 0.000 1.008 141 I CA -0.459 60.822 61.300 -0.031 0.000 1.104 141 I CB 1.981 39.979 38.000 -0.003 0.000 1.264 141 I HN 0.701 nan 8.210 nan 0.000 0.438 142 T N 1.887 116.367 114.554 -0.123 0.000 2.816 142 T HA 0.253 4.603 4.350 0.000 0.000 0.282 142 T C 1.315 175.900 174.700 -0.192 0.000 0.993 142 T CA -0.104 61.877 62.100 -0.198 0.000 0.994 142 T CB 0.526 69.147 68.868 -0.412 0.000 1.025 142 T HN 0.588 nan 8.240 nan 0.000 0.529 143 Y N -0.335 119.959 120.300 -0.009 0.000 2.274 143 Y HA -0.009 4.541 4.550 0.000 0.000 0.290 143 Y C 2.099 177.964 175.900 -0.060 0.000 1.145 143 Y CA 1.394 59.528 58.100 0.057 0.000 1.203 143 Y CB -1.074 37.468 38.460 0.137 0.000 0.984 143 Y HN 0.695 nan 8.280 nan 0.000 0.533 144 D N 0.493 120.308 120.400 -0.975 0.000 2.218 144 D HA -0.036 4.604 4.640 0.000 0.000 0.204 144 D C 2.013 177.995 176.300 -0.530 0.000 0.976 144 D CA 2.052 55.431 54.000 -1.035 0.000 0.853 144 D CB -0.494 39.663 40.800 -1.073 0.000 0.939 144 D HN 0.635 nan 8.370 nan 0.000 0.481 145 G N -1.058 107.546 108.800 -0.327 0.000 2.163 145 G HA2 -0.224 3.736 3.960 0.000 0.000 0.213 145 G HA3 -0.224 3.736 3.960 0.000 0.000 0.213 145 G C 0.256 175.059 174.900 -0.161 0.000 0.991 145 G CA 0.277 45.276 45.100 -0.169 0.000 0.653 145 G HN 0.367 nan 8.290 nan 0.000 0.518 146 S N 0.080 115.646 115.700 -0.223 0.000 2.576 146 S HA 0.618 5.088 4.470 0.000 0.000 0.276 146 S C 0.221 174.757 174.600 -0.106 0.000 1.339 146 S CA 0.146 58.247 58.200 -0.165 0.000 1.039 146 S CB 2.050 65.128 63.200 -0.202 0.000 0.902 146 S HN 0.833 nan 8.310 nan 0.000 0.516 147 I N 1.361 121.895 120.570 -0.060 0.000 2.545 147 I HA 0.711 4.881 4.170 0.000 0.000 0.292 147 I C -0.889 175.239 176.117 0.017 0.000 1.040 147 I CA -0.851 60.446 61.300 -0.006 0.000 1.068 147 I CB 1.403 39.411 38.000 0.014 0.000 1.251 147 I HN 0.704 nan 8.210 nan 0.000 0.424 148 A N 5.096 127.939 122.820 0.040 0.000 2.371 148 A HA 0.459 4.779 4.320 0.000 0.000 0.311 148 A C -1.299 176.287 177.584 0.003 0.000 1.068 148 A CA -0.571 51.469 52.037 0.005 0.000 0.744 148 A CB 1.329 20.301 19.000 -0.046 0.000 1.239 148 A HN 0.691 nan 8.150 nan 0.000 0.435 149 D N 2.091 122.453 120.400 -0.063 0.000 2.441 149 D HA 0.251 4.891 4.640 0.000 0.000 0.221 149 D C -0.512 175.623 176.300 -0.274 0.000 1.156 149 D CA 0.105 53.968 54.000 -0.228 0.000 0.896 149 D CB 0.528 41.248 40.800 -0.134 0.000 1.028 149 D HN 0.344 nan 8.370 nan 0.000 0.509 150 E N 3.704 123.703 120.200 -0.335 0.000 2.200 150 E HA 0.214 4.564 4.350 0.000 0.000 0.283 150 E C -1.597 174.767 176.600 -0.393 0.000 1.015 150 E CA -2.006 54.192 56.400 -0.336 0.000 0.819 150 E CB 1.498 31.002 29.700 -0.327 0.000 1.081 150 E HN 0.300 nan 8.360 nan 0.000 0.397 151 P HA -0.018 nan 4.420 nan 0.000 0.218 151 P C 0.387 177.198 177.300 -0.816 0.000 1.152 151 P CA 1.280 64.033 63.100 -0.578 0.000 0.826 151 P CB 0.363 31.733 31.700 -0.549 0.000 0.790 152 H N -3.372 115.455 119.070 -0.406 0.000 2.735 152 H HA 0.323 4.879 4.556 0.000 0.000 0.250 152 H C 0.329 175.412 175.328 -0.409 0.000 0.948 152 H CA -0.016 55.778 56.048 -0.423 0.000 1.137 152 H CB 0.382 29.783 29.762 -0.601 0.000 1.440 152 H HN 0.089 nan 8.280 nan 0.000 0.444 153 F N -1.776 118.009 119.950 -0.274 0.000 2.741 153 F HA 0.695 5.222 4.527 0.000 0.000 0.313 153 F C -1.805 173.903 175.800 -0.153 0.000 1.153 153 F CA -1.497 56.366 58.000 -0.228 0.000 0.931 153 F CB 1.158 39.994 39.000 -0.274 0.000 1.335 153 F HN -0.279 nan 8.300 nan 0.000 0.460 154 V N 1.482 121.453 119.914 0.095 0.000 2.888 154 V HA 0.763 4.883 4.120 0.000 0.000 0.309 154 V C -1.286 174.889 176.094 0.135 0.000 1.114 154 V CA -0.812 61.513 62.300 0.041 0.000 0.940 154 V CB 2.214 34.026 31.823 -0.019 0.000 1.021 154 V HN 0.824 nan 8.190 nan 0.000 0.426 155 V N 5.145 125.125 119.914 0.110 0.000 2.638 155 V HA 0.691 4.811 4.120 0.000 0.000 0.306 155 V C -0.504 175.615 176.094 0.042 0.000 1.052 155 V CA -0.371 61.980 62.300 0.085 0.000 0.885 155 V CB 1.806 33.691 31.823 0.103 0.000 0.999 155 V HN 0.916 nan 8.190 nan 0.000 0.424 156 M N 2.679 122.291 119.600 0.022 0.000 2.520 156 M HA 0.863 5.343 4.480 0.000 0.000 0.283 156 M C 0.006 176.308 176.300 0.003 0.000 1.237 156 M CA -0.345 54.958 55.300 0.004 0.000 0.885 156 M CB 2.558 35.140 32.600 -0.031 0.000 1.727 156 M HN 0.991 nan 8.290 nan 0.000 0.468 157 G N 0.482 109.290 108.800 0.013 0.000 2.712 157 G HA2 0.406 4.366 3.960 0.000 0.000 0.686 157 G HA3 0.406 4.366 3.960 0.000 0.000 0.686 157 G C 0.046 174.962 174.900 0.026 0.000 1.181 157 G CA -0.173 44.939 45.100 0.020 0.000 0.762 157 G HN 1.719 nan 8.290 nan 0.000 0.641 158 G N 0.347 109.165 108.800 0.030 0.000 2.594 158 G HA2 0.238 4.198 3.960 0.000 0.000 0.297 158 G HA3 0.238 4.198 3.960 0.000 0.000 0.297 158 G C 0.789 175.704 174.900 0.025 0.000 1.273 158 G CA 1.493 46.609 45.100 0.026 0.000 0.974 158 G HN 2.766 nan 8.290 nan 0.000 0.552 159 T N -2.056 112.510 114.554 0.021 0.000 2.738 159 T HA 0.581 4.931 4.350 0.000 0.000 0.298 159 T C 1.372 176.084 174.700 0.020 0.000 0.962 159 T CA 0.730 62.842 62.100 0.020 0.000 0.972 159 T CB 1.258 70.135 68.868 0.015 0.000 0.928 159 T HN 1.463 nan 8.240 nan 0.000 0.474 160 T N 0.804 115.373 114.554 0.025 0.000 2.901 160 T HA 0.009 4.359 4.350 0.000 0.000 0.252 160 T C 1.520 176.236 174.700 0.027 0.000 1.035 160 T CA 0.287 62.404 62.100 0.028 0.000 1.142 160 T CB -0.371 68.519 68.868 0.037 0.000 0.869 160 T HN 0.469 nan 8.240 nan 0.000 0.442 161 E N 2.808 123.024 120.200 0.027 0.000 2.149 161 E HA -0.132 4.218 4.350 0.000 0.000 0.215 161 E C -0.315 176.295 176.600 0.017 0.000 1.055 161 E CA 2.303 58.718 56.400 0.025 0.000 0.870 161 E CB -1.738 27.974 29.700 0.021 0.000 0.764 161 E HN 0.493 nan 8.360 nan 0.000 0.463 162 P HA -0.162 nan 4.420 nan 0.000 0.213 162 P C 1.616 178.908 177.300 -0.012 0.000 1.170 162 P CA 1.554 64.653 63.100 -0.001 0.000 0.902 162 P CB -0.161 31.538 31.700 -0.001 0.000 0.789 163 I N -0.114 120.449 120.570 -0.012 0.000 2.208 163 I HA -0.261 3.909 4.170 0.000 0.000 0.245 163 I C 2.684 178.771 176.117 -0.051 0.000 1.097 163 I CA 1.724 63.005 61.300 -0.030 0.000 1.363 163 I CB -1.247 36.745 38.000 -0.013 0.000 1.051 163 I HN -0.076 nan 8.210 nan 0.000 0.413 164 A N 1.567 124.386 122.820 -0.002 0.000 1.865 164 A HA -0.215 4.105 4.320 0.000 0.000 0.217 164 A C 2.148 179.732 177.584 -0.000 0.000 1.191 164 A CA 2.052 54.114 52.037 0.043 0.000 0.623 164 A CB -0.770 18.291 19.000 0.102 0.000 0.826 164 A HN 0.447 nan 8.150 nan 0.000 0.444 165 N N 0.408 119.111 118.700 0.005 0.000 2.120 165 N HA -0.119 4.621 4.740 0.000 0.000 0.188 165 N C 1.945 177.429 175.510 -0.043 0.000 1.024 165 N CA 1.503 54.553 53.050 -0.001 0.000 0.852 165 N CB -0.613 37.877 38.487 0.006 0.000 1.003 165 N HN 0.474 nan 8.380 nan 0.000 0.424 166 A N 1.091 123.875 122.820 -0.060 0.000 1.948 166 A HA -0.133 4.187 4.320 0.000 0.000 0.220 166 A C 2.194 179.700 177.584 -0.130 0.000 1.177 166 A CA 1.170 53.161 52.037 -0.077 0.000 0.636 166 A CB -0.528 18.430 19.000 -0.070 0.000 0.815 166 A HN 0.149 nan 8.150 nan 0.000 0.449 167 L N -0.708 120.372 121.223 -0.238 0.000 2.131 167 L HA 0.035 4.375 4.340 0.000 0.000 0.206 167 L C 2.270 178.912 176.870 -0.380 0.000 1.087 167 L CA 2.070 56.643 54.840 -0.445 0.000 0.767 167 L CB -0.671 40.827 42.059 -0.934 0.000 0.917 167 L HN 0.469 nan 8.230 nan 0.000 0.441 168 K N -0.606 119.665 120.400 -0.214 0.000 2.063 168 K HA -0.192 4.128 4.320 0.000 0.000 0.208 168 K C 1.849 178.468 176.600 0.033 0.000 1.048 168 K CA 1.469 57.781 56.287 0.042 0.000 0.928 168 K CB 0.175 32.748 32.500 0.121 0.000 0.713 168 K HN 0.194 nan 8.250 nan 0.000 0.442 169 E N 0.092 120.286 120.200 -0.009 0.000 2.072 169 E HA -0.116 4.234 4.350 0.000 0.000 0.191 169 E C 1.911 178.503 176.600 -0.014 0.000 0.985 169 E CA 1.599 57.996 56.400 -0.006 0.000 0.801 169 E CB -0.261 29.430 29.700 -0.015 0.000 0.750 169 E HN 0.413 nan 8.360 nan 0.000 0.452 170 S N -0.573 115.107 115.700 -0.033 0.000 2.556 170 S HA 0.020 4.490 4.470 0.000 0.000 0.216 170 S C 0.488 175.073 174.600 -0.025 0.000 0.970 170 S CA -0.651 57.526 58.200 -0.038 0.000 0.912 170 S CB -0.466 62.703 63.200 -0.052 0.000 0.790 170 S HN 0.192 nan 8.310 nan 0.000 0.504 171 Y N 2.925 123.148 120.300 -0.128 0.000 2.442 171 Y HA 0.487 5.037 4.550 0.000 0.000 0.330 171 Y C -0.065 175.803 175.900 -0.053 0.000 1.129 171 Y CA -0.668 57.370 58.100 -0.103 0.000 1.365 171 Y CB 0.257 38.660 38.460 -0.095 0.000 1.233 171 Y HN 0.313 nan 8.280 nan 0.000 0.529 172 A N 6.585 128.917 122.820 -0.813 0.000 2.343 172 A HA 0.359 4.679 4.320 0.000 0.000 0.308 172 A C -0.671 176.394 177.584 -0.866 0.000 1.092 172 A CA -0.897 50.746 52.037 -0.656 0.000 0.751 172 A CB 0.655 19.472 19.000 -0.306 0.000 1.203 172 A HN 0.845 nan 8.150 nan 0.000 0.452 173 E N 2.191 122.028 120.200 -0.605 0.000 2.383 173 E HA 0.139 4.489 4.350 0.000 0.000 0.264 173 E C -0.182 176.353 176.600 -0.109 0.000 1.050 173 E CA -0.064 56.180 56.400 -0.260 0.000 0.896 173 E CB 0.179 29.875 29.700 -0.007 0.000 0.982 173 E HN 0.640 nan 8.360 nan 0.000 0.424 174 N N 0.459 119.159 118.700 -0.000 0.000 2.741 174 N HA -0.203 4.537 4.740 0.000 0.000 0.250 174 N C -1.030 174.497 175.510 0.028 0.000 1.115 174 N CA 0.946 54.010 53.050 0.025 0.000 0.724 174 N CB -1.739 36.749 38.487 0.003 0.000 1.090 174 N HN 0.529 nan 8.380 nan 0.000 0.558 175 A N -0.187 122.647 122.820 0.023 0.000 2.386 175 A HA 0.538 4.858 4.320 0.000 0.000 0.248 175 A C 0.810 178.444 177.584 0.082 0.000 1.082 175 A CA 0.020 52.061 52.037 0.006 0.000 0.789 175 A CB 0.434 19.399 19.000 -0.058 0.000 1.025 175 A HN 0.254 nan 8.150 nan 0.000 0.490 176 S N 0.454 116.168 115.700 0.024 0.000 2.584 176 S HA 0.135 4.605 4.470 0.000 0.000 0.270 176 S C 1.396 175.960 174.600 -0.058 0.000 1.346 176 S CA -0.083 58.134 58.200 0.029 0.000 1.018 176 S CB 0.521 63.718 63.200 -0.004 0.000 0.899 176 S HN 0.901 nan 8.310 nan 0.000 0.542 177 L N 2.468 123.636 121.223 -0.092 0.000 2.017 177 L HA -0.113 4.227 4.340 0.000 0.000 0.208 177 L C 2.148 178.874 176.870 -0.241 0.000 1.073 177 L CA 2.122 56.753 54.840 -0.349 0.000 0.745 177 L CB -1.754 40.182 42.059 -0.206 0.000 0.894 177 L HN 0.799 nan 8.230 nan 0.000 0.432 178 T N -0.419 114.061 114.554 -0.124 0.000 2.746 178 T HA -0.160 4.190 4.350 0.000 0.000 0.267 178 T C 1.577 176.222 174.700 -0.092 0.000 1.039 178 T CA 1.526 63.570 62.100 -0.094 0.000 1.142 178 T CB -0.443 68.391 68.868 -0.056 0.000 0.866 178 T HN 0.446 nan 8.240 nan 0.000 0.444 179 D N 1.356 121.705 120.400 -0.084 0.000 2.117 179 D HA -0.037 4.603 4.640 0.000 0.000 0.197 179 D C 2.443 178.689 176.300 -0.090 0.000 0.987 179 D CA 1.266 55.222 54.000 -0.075 0.000 0.829 179 D CB -0.268 40.493 40.800 -0.064 0.000 0.961 179 D HN 0.411 nan 8.370 nan 0.000 0.460 180 A N 1.118 123.864 122.820 -0.125 0.000 1.902 180 A HA -0.155 4.165 4.320 0.000 0.000 0.217 180 A C 2.169 179.681 177.584 -0.121 0.000 1.181 180 A CA 0.932 52.893 52.037 -0.127 0.000 0.623 180 A CB -0.661 18.203 19.000 -0.228 0.000 0.818 180 A HN 0.219 nan 8.150 nan 0.000 0.443 181 L N 0.124 121.259 121.223 -0.147 0.000 2.046 181 L HA -0.140 4.200 4.340 0.000 0.000 0.208 181 L C 2.433 179.261 176.870 -0.072 0.000 1.077 181 L CA 1.930 56.705 54.840 -0.108 0.000 0.747 181 L CB -0.663 41.332 42.059 -0.106 0.000 0.896 181 L HN 0.363 nan 8.230 nan 0.000 0.432 182 R N -0.484 119.975 120.500 -0.068 0.000 2.081 182 R HA -0.116 4.224 4.340 0.000 0.000 0.235 182 R C 2.314 178.584 176.300 -0.050 0.000 1.131 182 R CA 1.834 57.903 56.100 -0.052 0.000 0.960 182 R CB -0.569 29.701 30.300 -0.049 0.000 0.856 182 R HN 0.414 nan 8.270 nan 0.000 0.436 183 I N 0.834 121.371 120.570 -0.055 0.000 2.226 183 I HA -0.258 3.912 4.170 0.000 0.000 0.245 183 I C 2.655 178.738 176.117 -0.056 0.000 1.100 183 I CA 1.234 62.502 61.300 -0.053 0.000 1.374 183 I CB -0.480 37.493 38.000 -0.045 0.000 1.057 183 I HN 0.195 nan 8.210 nan 0.000 0.413 184 A N 0.541 123.330 122.820 -0.052 0.000 1.902 184 A HA -0.145 4.175 4.320 0.000 0.000 0.217 184 A C 2.406 179.965 177.584 -0.040 0.000 1.181 184 A CA 1.694 53.702 52.037 -0.049 0.000 0.623 184 A CB -0.916 18.061 19.000 -0.038 0.000 0.818 184 A HN 0.248 nan 8.150 nan 0.000 0.443 185 V N -0.106 119.786 119.914 -0.036 0.000 2.343 185 V HA -0.243 3.878 4.120 0.000 0.000 0.247 185 V C 3.028 179.104 176.094 -0.029 0.000 1.051 185 V CA 1.895 64.179 62.300 -0.027 0.000 1.036 185 V CB -1.309 30.498 31.823 -0.026 0.000 0.654 185 V HN 0.613 nan 8.190 nan 0.000 0.451 186 A N 0.122 122.920 122.820 -0.037 0.000 1.902 186 A HA -0.098 4.222 4.320 0.000 0.000 0.217 186 A C 2.436 179.996 177.584 -0.041 0.000 1.181 186 A CA 2.055 54.070 52.037 -0.037 0.000 0.623 186 A CB -0.782 18.194 19.000 -0.041 0.000 0.818 186 A HN 0.567 nan 8.150 nan 0.000 0.443 187 A N -0.844 121.943 122.820 -0.055 0.000 1.933 187 A HA -0.019 4.301 4.320 0.000 0.000 0.218 187 A C 2.067 179.626 177.584 -0.043 0.000 1.175 187 A CA 1.686 53.684 52.037 -0.066 0.000 0.628 187 A CB -0.528 18.409 19.000 -0.105 0.000 0.814 187 A HN 0.433 nan 8.150 nan 0.000 0.444 188 L N -0.440 120.764 121.223 -0.032 0.000 2.093 188 L HA -0.069 4.271 4.340 0.000 0.000 0.208 188 L C 2.512 179.375 176.870 -0.012 0.000 1.085 188 L CA 2.047 56.877 54.840 -0.016 0.000 0.755 188 L CB -0.598 41.456 42.059 -0.008 0.000 0.904 188 L HN 0.493 nan 8.230 nan 0.000 0.435 189 R N -0.838 119.652 120.500 -0.016 0.000 2.096 189 R HA -0.157 4.183 4.340 0.000 0.000 0.235 189 R C 2.180 178.473 176.300 -0.012 0.000 1.127 189 R CA 1.286 57.379 56.100 -0.013 0.000 0.968 189 R CB -0.242 30.049 30.300 -0.015 0.000 0.861 189 R HN 0.386 nan 8.270 nan 0.000 0.440 190 A N 0.142 122.951 122.820 -0.017 0.000 1.933 190 A HA -0.079 4.242 4.320 0.000 0.000 0.218 190 A C 2.315 179.893 177.584 -0.009 0.000 1.175 190 A CA 1.673 53.701 52.037 -0.015 0.000 0.628 190 A CB -1.172 17.814 19.000 -0.022 0.000 0.814 190 A HN 0.581 nan 8.150 nan 0.000 0.444 191 G N -1.133 107.662 108.800 -0.008 0.000 2.422 191 G HA2 0.107 4.067 3.960 0.000 0.000 0.218 191 G HA3 0.107 4.067 3.960 0.000 0.000 0.218 191 G C 0.728 175.629 174.900 0.001 0.000 1.146 191 G CA 1.540 46.639 45.100 -0.001 0.000 0.769 191 G HN 1.530 nan 8.290 nan 0.000 0.547 204 G N 0.033 108.834 108.800 0.002 0.000 2.432 204 G HA2 0.369 4.329 3.960 0.000 0.000 0.239 204 G HA3 0.369 4.329 3.960 0.000 0.000 0.239 204 G C 0.823 175.726 174.900 0.006 0.000 1.291 204 G CA -0.225 44.876 45.100 0.003 0.000 0.863 204 G HN 0.310 nan 8.290 nan 0.000 0.560 205 V N 2.817 122.734 119.914 0.006 0.000 2.343 205 V HA -0.234 3.886 4.120 0.000 0.000 0.247 205 V C 3.152 179.253 176.094 0.012 0.000 1.051 205 V CA 2.530 64.835 62.300 0.009 0.000 1.036 205 V CB -0.872 30.956 31.823 0.008 0.000 0.654 205 V HN 0.870 nan 8.190 nan 0.000 0.451 206 A N 0.750 123.576 122.820 0.010 0.000 1.902 206 A HA -0.204 4.116 4.320 0.000 0.000 0.217 206 A C 2.533 180.125 177.584 0.013 0.000 1.181 206 A CA 2.243 54.286 52.037 0.010 0.000 0.623 206 A CB -0.733 18.271 19.000 0.006 0.000 0.818 206 A HN 0.682 nan 8.150 nan 0.000 0.443 207 S N -1.037 114.670 115.700 0.012 0.000 2.382 207 S HA 0.060 4.530 4.470 0.000 0.000 0.228 207 S C 0.569 175.182 174.600 0.021 0.000 1.027 207 S CA 0.603 58.811 58.200 0.014 0.000 0.991 207 S CB -0.465 62.741 63.200 0.010 0.000 0.823 207 S HN 0.187 nan 8.310 nan 0.000 0.469 208 L N 1.337 122.573 121.223 0.021 0.000 2.352 208 L HA 0.602 4.943 4.340 0.000 0.000 0.269 208 L C -0.026 176.867 176.870 0.039 0.000 1.034 208 L CA -0.431 54.426 54.840 0.029 0.000 0.806 208 L CB 1.124 43.196 42.059 0.021 0.000 1.244 208 L HN 0.293 nan 8.230 nan 0.000 0.447 209 E N 0.912 121.143 120.200 0.052 0.000 2.244 209 E HA 0.610 4.960 4.350 0.000 0.000 0.260 209 E C -1.893 174.753 176.600 0.076 0.000 0.884 209 E CA -0.345 56.096 56.400 0.068 0.000 0.777 209 E CB 1.728 31.479 29.700 0.086 0.000 1.197 209 E HN 0.351 nan 8.360 nan 0.000 0.416 210 V N 2.381 122.333 119.914 0.064 0.000 2.735 210 V HA 0.919 5.039 4.120 0.000 0.000 0.310 210 V C -0.586 175.533 176.094 0.041 0.000 1.061 210 V CA -0.451 61.887 62.300 0.064 0.000 0.913 210 V CB 1.656 33.497 31.823 0.029 0.000 1.005 210 V HN 0.811 nan 8.190 nan 0.000 0.428 211 A N 3.311 126.170 122.820 0.065 0.000 2.612 211 A HA 0.958 5.278 4.320 0.000 0.000 0.293 211 A C -1.192 176.425 177.584 0.055 0.000 1.075 211 A CA -0.325 51.669 52.037 -0.071 0.000 0.680 211 A CB 2.071 20.908 19.000 -0.272 0.000 1.279 211 A HN 1.684 nan 8.150 nan 0.000 0.411 212 V N -1.580 118.291 119.914 -0.071 0.000 3.040 212 V HA 0.784 4.904 4.120 0.000 0.000 0.312 212 V C -0.767 175.385 176.094 0.097 0.000 1.115 212 V CA -0.881 61.480 62.300 0.101 0.000 0.998 212 V CB 1.829 33.737 31.823 0.142 0.000 1.042 212 V HN 0.814 nan 8.190 nan 0.000 0.433 213 L N 2.303 123.656 121.223 0.217 0.000 2.287 213 L HA 0.441 4.781 4.340 0.000 0.000 0.280 213 L C -0.438 176.505 176.870 0.121 0.000 1.055 213 L CA -0.175 54.803 54.840 0.229 0.000 0.863 213 L CB 0.887 43.112 42.059 0.275 0.000 1.245 213 L HN 0.793 nan 8.230 nan 0.000 0.432 214 D N 2.916 123.379 120.400 0.107 0.000 2.402 214 D HA 0.165 4.805 4.640 0.000 0.000 0.235 214 D C 1.080 177.421 176.300 0.068 0.000 1.226 214 D CA -0.076 53.971 54.000 0.078 0.000 0.918 214 D CB 1.647 42.501 40.800 0.090 0.000 1.043 214 D HN 0.552 nan 8.370 nan 0.000 0.506 215 A N 4.121 126.947 122.820 0.010 0.000 2.186 215 A HA -0.220 4.100 4.320 0.000 0.000 0.219 215 A C 1.840 179.463 177.584 0.065 0.000 1.159 215 A CA 0.973 53.020 52.037 0.018 0.000 0.680 215 A CB -0.373 18.595 19.000 -0.053 0.000 0.787 215 A HN 0.558 nan 8.150 nan 0.000 0.467 216 N N -0.625 118.125 118.700 0.083 0.000 2.336 216 N HA 0.010 4.750 4.740 0.000 0.000 0.189 216 N C 0.318 176.008 175.510 0.301 0.000 1.113 216 N CA -0.015 53.123 53.050 0.147 0.000 0.858 216 N CB 0.054 38.597 38.487 0.093 0.000 0.970 216 N HN 0.134 nan 8.380 nan 0.000 0.471 217 R N 0.868 121.508 120.500 0.233 0.000 2.441 217 R HA 0.181 4.521 4.340 0.000 0.000 0.284 217 R C -1.429 174.972 176.300 0.169 0.000 1.070 217 R CA -1.784 54.417 56.100 0.168 0.000 1.047 217 R CB 0.407 30.774 30.300 0.112 0.000 1.016 217 R HN 0.160 nan 8.270 nan 0.000 0.477 218 P HA -0.161 nan 4.420 nan 0.000 0.214 218 P C 0.764 178.015 177.300 -0.082 0.000 1.163 218 P CA 1.557 64.413 63.100 -0.407 0.000 0.883 218 P CB 0.580 32.031 31.700 -0.415 0.000 0.788 219 R N -1.229 119.260 120.500 -0.017 0.000 2.580 219 R HA 0.208 4.548 4.340 0.000 0.000 0.169 219 R C 0.748 177.084 176.300 0.060 0.000 1.399 219 R CA -0.168 55.954 56.100 0.035 0.000 1.206 219 R CB 0.479 30.778 30.300 -0.002 0.000 1.215 219 R HN -0.118 nan 8.270 nan 0.000 0.486 220 R N 1.302 121.827 120.500 0.041 0.000 2.309 220 R HA 0.196 4.536 4.340 0.000 0.000 0.331 220 R C 0.500 176.872 176.300 0.121 0.000 1.116 220 R CA 0.180 56.321 56.100 0.070 0.000 0.970 220 R CB 1.250 31.586 30.300 0.059 0.000 1.024 220 R HN 0.391 nan 8.270 nan 0.000 0.472 221 A N 4.254 127.164 122.820 0.151 0.000 2.067 221 A HA -0.110 4.210 4.320 0.000 0.000 0.219 221 A C 0.583 178.296 177.584 0.215 0.000 1.158 221 A CA 0.426 52.564 52.037 0.168 0.000 0.661 221 A CB -0.088 19.008 19.000 0.159 0.000 0.801 221 A HN 0.624 nan 8.150 nan 0.000 0.452 222 F N 1.403 121.416 119.950 0.105 0.000 2.504 222 F HA 0.436 4.963 4.527 -0.000 0.000 0.369 222 F C 0.495 176.358 175.800 0.104 0.000 1.082 222 F CA 0.041 58.115 58.000 0.124 0.000 1.216 222 F CB 0.415 39.481 39.000 0.110 0.000 1.108 222 F HN 0.095 nan 8.300 nan 0.000 0.554 223 R N 5.549 125.767 120.500 -0.470 0.000 2.522 223 R HA 0.376 4.716 4.340 0.000 0.000 0.283 223 R C -1.078 174.971 176.300 -0.418 0.000 1.074 223 R CA -1.003 54.927 56.100 -0.283 0.000 0.925 223 R CB 1.978 32.222 30.300 -0.092 0.000 1.205 223 R HN 0.602 nan 8.270 nan 0.000 0.436 224 R N 2.660 123.020 120.500 -0.233 0.000 2.265 224 R HA 0.368 4.708 4.340 0.000 0.000 0.314 224 R C -0.142 176.123 176.300 -0.058 0.000 1.053 224 R CA -0.340 55.678 56.100 -0.136 0.000 0.931 224 R CB 0.896 31.199 30.300 0.004 0.000 1.024 224 R HN 0.461 nan 8.270 nan 0.000 0.457 225 I N 2.513 123.057 120.570 -0.043 0.000 2.291 225 I HA 0.138 4.308 4.170 0.000 0.000 0.290 225 I C 0.521 176.638 176.117 -0.001 0.000 1.050 225 I CA -0.090 61.199 61.300 -0.019 0.000 1.245 225 I CB 1.378 39.365 38.000 -0.022 0.000 1.405 225 I HN 0.512 nan 8.210 nan 0.000 0.478 226 T N 3.606 118.163 114.554 0.006 0.000 2.916 226 T HA 0.700 5.050 4.350 0.000 0.000 0.292 226 T C 0.663 175.369 174.700 0.011 0.000 1.055 226 T CA 0.478 62.586 62.100 0.013 0.000 1.009 226 T CB 1.657 70.538 68.868 0.022 0.000 1.118 226 T HN 0.931 nan 8.240 nan 0.000 0.497 227 G N 2.808 111.615 108.800 0.012 0.000 2.660 227 G HA2 -0.345 3.615 3.960 0.000 0.000 0.321 227 G HA3 -0.345 3.615 3.960 0.000 0.000 0.321 227 G C 1.331 176.234 174.900 0.005 0.000 1.246 227 G CA 1.066 46.171 45.100 0.009 0.000 1.000 227 G HN 1.289 nan 8.290 nan 0.000 0.550 228 S N 0.766 116.469 115.700 0.005 0.000 2.368 228 S HA 0.048 4.518 4.470 0.000 0.000 0.225 228 S C 2.813 177.414 174.600 0.001 0.000 1.030 228 S CA 2.456 60.658 58.200 0.003 0.000 0.999 228 S CB -0.705 62.498 63.200 0.004 0.000 0.844 228 S HN 1.598 nan 8.310 nan 0.000 0.459 229 A N 1.686 124.507 122.820 0.001 0.000 1.902 229 A HA -0.040 4.280 4.320 0.000 0.000 0.217 229 A C 2.149 179.729 177.584 -0.006 0.000 1.181 229 A CA 1.483 53.519 52.037 -0.001 0.000 0.623 229 A CB -0.740 18.260 19.000 0.000 0.000 0.818 229 A HN 0.419 nan 8.150 nan 0.000 0.443 230 L N -0.086 121.134 121.223 -0.005 0.000 2.046 230 L HA -0.182 4.158 4.340 0.000 0.000 0.208 230 L C 2.449 179.313 176.870 -0.009 0.000 1.077 230 L CA 2.756 57.591 54.840 -0.008 0.000 0.747 230 L CB -0.901 41.156 42.059 -0.003 0.000 0.896 230 L HN 0.598 nan 8.230 nan 0.000 0.432 231 Q N -0.632 119.164 119.800 -0.005 0.000 2.084 231 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 231 Q C 2.139 178.133 176.000 -0.009 0.000 0.978 231 Q CA 1.922 57.722 55.803 -0.006 0.000 0.844 231 Q CB -0.239 28.497 28.738 -0.003 0.000 0.898 231 Q HN 0.643 nan 8.270 nan 0.000 0.426 232 A N 0.635 123.450 122.820 -0.008 0.000 1.902 232 A HA -0.151 4.169 4.320 0.000 0.000 0.217 232 A C 2.051 179.627 177.584 -0.014 0.000 1.181 232 A CA 1.262 53.294 52.037 -0.009 0.000 0.623 232 A CB -0.736 18.261 19.000 -0.007 0.000 0.818 232 A HN 0.474 nan 8.150 nan 0.000 0.443 233 L N -0.891 120.321 121.223 -0.018 0.000 2.046 233 L HA -0.160 4.181 4.340 0.000 0.000 0.208 233 L C 2.617 179.470 176.870 -0.029 0.000 1.077 233 L CA 1.126 55.950 54.840 -0.027 0.000 0.747 233 L CB -0.444 41.594 42.059 -0.035 0.000 0.896 233 L HN 0.432 nan 8.230 nan 0.000 0.432 234 L N -0.514 120.694 121.223 -0.024 0.000 2.093 234 L HA -0.098 4.242 4.340 0.000 0.000 0.208 234 L C 1.223 178.081 176.870 -0.020 0.000 1.085 234 L CA 0.610 55.436 54.840 -0.023 0.000 0.755 234 L CB 0.198 42.246 42.059 -0.017 0.000 0.904 234 L HN -0.007 nan 8.230 nan 0.000 0.435 235 V N 0.000 119.904 119.914 -0.017 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 235 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556