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 2c37_1_I DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 2.878 118.577 115.700 -0.002 0.000 2.474 2 S HA 0.948 5.418 4.470 0.000 0.000 0.321 2 S C -0.954 173.644 174.600 -0.003 0.000 1.080 2 S CA -0.070 58.129 58.200 -0.003 0.000 1.106 2 S CB 0.639 63.837 63.200 -0.003 0.000 0.984 2 S HN 0.800 nan 8.310 nan 0.000 0.464 3 S N 3.189 118.887 115.700 -0.004 0.000 2.568 3 S HA 0.556 5.026 4.470 0.000 0.000 0.293 3 S C -0.443 174.153 174.600 -0.006 0.000 1.089 3 S CA -0.935 57.263 58.200 -0.005 0.000 0.945 3 S CB 1.059 64.257 63.200 -0.005 0.000 1.077 3 S HN 0.633 nan 8.310 nan 0.000 0.485 4 T N 4.131 118.681 114.554 -0.006 0.000 2.831 4 T HA 0.207 4.557 4.350 0.000 0.000 0.291 4 T C -2.162 172.532 174.700 -0.010 0.000 0.981 4 T CA -0.416 61.680 62.100 -0.007 0.000 1.174 4 T CB -0.732 68.132 68.868 -0.007 0.000 0.929 4 T HN 0.515 nan 8.240 nan 0.000 0.532 5 P HA 0.111 nan 4.420 nan 0.000 0.266 5 P C 0.697 177.986 177.300 -0.018 0.000 1.215 5 P CA -0.184 62.905 63.100 -0.018 0.000 0.763 5 P CB 0.769 32.454 31.700 -0.024 0.000 0.806 6 S N 2.431 118.121 115.700 -0.017 0.000 2.496 6 S HA -0.127 4.343 4.470 0.000 0.000 0.224 6 S C 1.209 175.797 174.600 -0.019 0.000 0.996 6 S CA 0.429 58.619 58.200 -0.016 0.000 0.927 6 S CB -0.938 62.255 63.200 -0.012 0.000 0.774 6 S HN 0.511 nan 8.310 nan 0.000 0.524 7 N N 1.368 120.053 118.700 -0.025 0.000 2.609 7 N HA 0.092 4.832 4.740 0.000 0.000 0.190 7 N C 0.675 176.164 175.510 -0.035 0.000 1.157 7 N CA 0.691 53.723 53.050 -0.030 0.000 0.918 7 N CB -1.388 37.077 38.487 -0.037 0.000 0.978 7 N HN 0.661 nan 8.380 nan 0.000 0.448 8 Q N -0.068 119.713 119.800 -0.031 0.000 3.555 8 Q HA -0.059 4.281 4.340 0.000 0.000 0.401 8 Q C 0.796 176.777 176.000 -0.031 0.000 1.052 8 Q CA 1.225 57.010 55.803 -0.030 0.000 1.214 8 Q CB -1.950 26.776 28.738 -0.021 0.000 1.150 8 Q HN 0.805 nan 8.270 nan 0.000 0.509 9 N N 0.715 119.393 118.700 -0.036 0.000 2.416 9 N HA 0.454 5.194 4.740 0.000 0.000 0.215 9 N C 1.156 176.652 175.510 -0.023 0.000 1.208 9 N CA 0.587 53.617 53.050 -0.033 0.000 0.834 9 N CB -0.835 37.627 38.487 -0.041 0.000 1.072 9 N HN 2.058 nan 8.380 nan 0.000 0.472 10 I N 0.318 120.877 120.570 -0.019 0.000 3.298 10 I HA 0.191 4.361 4.170 0.000 0.000 0.327 10 I C 0.727 176.835 176.117 -0.014 0.000 1.247 10 I CA 0.511 61.802 61.300 -0.015 0.000 1.416 10 I CB -1.280 36.713 38.000 -0.013 0.000 1.360 10 I HN 0.674 nan 8.210 nan 0.000 0.507 11 I N 8.298 128.860 120.570 -0.014 0.000 2.312 11 I HA 0.611 4.781 4.170 0.000 0.000 0.290 11 I C -1.864 174.243 176.117 -0.017 0.000 1.008 11 I CA -2.146 59.145 61.300 -0.015 0.000 1.226 11 I CB 1.447 39.437 38.000 -0.015 0.000 1.371 11 I HN 0.647 nan 8.210 nan 0.000 0.468 12 P HA 0.086 nan 4.420 nan 0.000 0.266 12 P C 0.848 178.135 177.300 -0.021 0.000 1.193 12 P CA 0.010 63.100 63.100 -0.017 0.000 0.770 12 P CB 0.570 32.260 31.700 -0.016 0.000 0.836 13 I N 1.299 121.858 120.570 -0.018 0.000 2.248 13 I HA -0.295 3.875 4.170 0.000 0.000 0.248 13 I C 1.754 177.856 176.117 -0.026 0.000 1.107 13 I CA 1.463 62.752 61.300 -0.019 0.000 1.373 13 I CB -0.737 37.254 38.000 -0.014 0.000 1.055 13 I HN 0.299 nan 8.210 nan 0.000 0.418 14 I N 0.948 121.504 120.570 -0.024 0.000 2.163 14 I HA -0.289 3.881 4.170 0.000 0.000 0.243 14 I C 2.550 178.645 176.117 -0.037 0.000 1.085 14 I CA 1.720 63.005 61.300 -0.026 0.000 1.347 14 I CB -0.702 37.285 38.000 -0.021 0.000 1.044 14 I HN 0.144 nan 8.210 nan 0.000 0.408 15 K N 1.058 121.436 120.400 -0.037 0.000 2.097 15 K HA -0.189 4.131 4.320 0.000 0.000 0.205 15 K C 2.259 178.816 176.600 -0.071 0.000 1.050 15 K CA 1.166 57.424 56.287 -0.048 0.000 0.938 15 K CB -0.021 32.456 32.500 -0.038 0.000 0.718 15 K HN 0.184 nan 8.250 nan 0.000 0.442 16 K N 0.954 121.315 120.400 -0.065 0.000 2.026 16 K HA -0.189 4.131 4.320 0.000 0.000 0.208 16 K C 1.662 178.194 176.600 -0.113 0.000 1.048 16 K CA 1.826 58.062 56.287 -0.086 0.000 0.929 16 K CB 0.030 32.498 32.500 -0.054 0.000 0.713 16 K HN 0.219 nan 8.250 nan 0.000 0.439 17 E N 0.069 120.222 120.200 -0.078 0.000 2.110 17 E HA -0.153 4.197 4.350 0.000 0.000 0.193 17 E C 2.115 178.655 176.600 -0.100 0.000 0.988 17 E CA 1.152 57.508 56.400 -0.073 0.000 0.804 17 E CB -0.017 29.658 29.700 -0.041 0.000 0.745 17 E HN 0.197 nan 8.360 nan 0.000 0.458 18 S N 0.617 116.259 115.700 -0.096 0.000 2.368 18 S HA -0.199 4.271 4.470 0.000 0.000 0.226 18 S C 1.971 176.470 174.600 -0.167 0.000 1.044 18 S CA 1.183 59.322 58.200 -0.102 0.000 1.062 18 S CB -0.200 62.952 63.200 -0.080 0.000 0.931 18 S HN 0.202 nan 8.310 nan 0.000 0.440 19 I N 0.624 121.049 120.570 -0.242 0.000 2.286 19 I HA -0.111 4.059 4.170 0.000 0.000 0.245 19 I C 2.132 177.801 176.117 -0.746 0.000 1.104 19 I CA 0.665 61.702 61.300 -0.439 0.000 1.397 19 I CB -0.407 37.330 38.000 -0.438 0.000 1.072 19 I HN 0.139 nan 8.210 nan 0.000 0.417 20 V N 0.258 119.848 119.914 -0.540 0.000 2.287 20 V HA -0.288 3.832 4.120 0.000 0.000 0.248 20 V C 2.547 178.486 176.094 -0.257 0.000 1.053 20 V CA 2.214 64.259 62.300 -0.425 0.000 1.027 20 V CB -0.739 31.015 31.823 -0.115 0.000 0.646 20 V HN 0.382 nan 8.190 nan 0.000 0.447 21 S N 0.044 115.649 115.700 -0.158 0.000 2.402 21 S HA -0.187 4.283 4.470 0.000 0.000 0.233 21 S C 1.854 176.405 174.600 -0.080 0.000 1.030 21 S CA 1.651 59.803 58.200 -0.081 0.000 1.003 21 S CB -0.398 62.766 63.200 -0.059 0.000 0.813 21 S HN 0.482 nan 8.310 nan 0.000 0.477 22 L N -0.288 120.866 121.223 -0.115 0.000 2.072 22 L HA -0.012 4.328 4.340 0.000 0.000 0.205 22 L C 2.116 179.024 176.870 0.064 0.000 1.079 22 L CA 0.837 55.663 54.840 -0.024 0.000 0.752 22 L CB -0.486 41.569 42.059 -0.005 0.000 0.906 22 L HN 0.243 nan 8.230 nan 0.000 0.436 23 F N 0.597 120.360 119.950 -0.311 0.000 2.161 23 F HA -0.224 4.303 4.527 0.000 0.000 0.300 23 F C 2.606 178.005 175.800 -0.669 0.000 1.089 23 F CA 1.141 58.800 58.000 -0.567 0.000 1.282 23 F CB -0.857 37.592 39.000 -0.918 0.000 1.010 23 F HN 0.240 nan 8.300 nan 0.000 0.485 24 E N 0.337 120.366 120.200 -0.284 0.000 2.204 24 E HA -0.184 4.166 4.350 0.000 0.000 0.195 24 E C 1.391 177.999 176.600 0.013 0.000 0.990 24 E CA 0.872 57.247 56.400 -0.040 0.000 0.821 24 E CB 0.130 29.878 29.700 0.081 0.000 0.750 24 E HN 0.192 nan 8.360 nan 0.000 0.477 25 K N -0.739 119.652 120.400 -0.014 0.000 2.374 25 K HA 0.108 4.428 4.320 0.000 0.000 0.196 25 K C 0.753 177.349 176.600 -0.007 0.000 1.023 25 K CA 0.659 56.948 56.287 0.003 0.000 1.103 25 K CB 0.945 33.448 32.500 0.005 0.000 0.848 25 K HN 0.212 nan 8.250 nan 0.000 0.528 26 G N 2.364 111.143 108.800 -0.036 0.000 2.256 26 G HA2 -0.265 3.695 3.960 0.000 0.000 0.272 26 G HA3 -0.265 3.695 3.960 0.000 0.000 0.272 26 G C -0.143 174.726 174.900 -0.052 0.000 1.076 26 G CA 0.456 45.521 45.100 -0.059 0.000 0.882 26 G HN 0.397 nan 8.290 nan 0.000 0.497 27 I N -1.632 118.927 120.570 -0.018 0.000 3.004 27 I HA 0.741 4.911 4.170 0.000 0.000 0.305 27 I C -0.219 175.956 176.117 0.096 0.000 1.312 27 I CA -1.528 59.777 61.300 0.007 0.000 0.992 27 I CB 1.424 39.431 38.000 0.012 0.000 1.282 27 I HN 0.185 nan 8.210 nan 0.000 0.449 28 R N 3.355 123.905 120.500 0.084 0.000 2.923 28 R HA 0.447 4.787 4.340 0.000 0.000 0.252 28 R C 0.255 176.612 176.300 0.096 0.000 1.130 28 R CA -0.759 55.446 56.100 0.175 0.000 1.043 28 R CB 0.975 31.358 30.300 0.138 0.000 1.205 28 R HN 0.597 nan 8.270 nan 0.000 0.495 29 Q N 0.955 120.809 119.800 0.090 0.000 2.077 29 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 29 Q C 1.110 177.130 176.000 0.033 0.000 0.989 29 Q CA 2.284 58.112 55.803 0.041 0.000 0.853 29 Q CB -0.160 28.596 28.738 0.030 0.000 0.907 29 Q HN 0.625 nan 8.270 nan 0.000 0.418 30 D N -1.423 118.999 120.400 0.036 0.000 2.371 30 D HA -0.004 4.636 4.640 0.000 0.000 0.221 30 D C 1.103 177.416 176.300 0.021 0.000 0.986 30 D CA 0.986 55.001 54.000 0.026 0.000 0.899 30 D CB -0.059 40.757 40.800 0.026 0.000 0.902 30 D HN 0.402 nan 8.370 nan 0.000 0.530 31 G N 0.636 109.450 108.800 0.023 0.000 2.176 31 G HA2 -0.285 3.675 3.960 0.000 0.000 0.232 31 G HA3 -0.285 3.675 3.960 0.000 0.000 0.232 31 G C 0.338 175.243 174.900 0.007 0.000 0.986 31 G CA 0.039 45.148 45.100 0.015 0.000 0.643 31 G HN 0.729 nan 8.290 nan 0.000 0.522 32 R N 0.373 120.875 120.500 0.003 0.000 2.583 32 R HA 0.713 5.053 4.340 0.000 0.000 0.268 32 R C 0.238 176.518 176.300 -0.034 0.000 1.101 32 R CA -0.544 55.550 56.100 -0.011 0.000 1.180 32 R CB 1.009 31.302 30.300 -0.011 0.000 1.128 32 R HN 0.174 nan 8.270 nan 0.000 0.568 33 K N 0.534 120.907 120.400 -0.045 0.000 2.102 33 K HA 0.131 4.451 4.320 0.000 0.000 0.244 33 K C 1.323 177.850 176.600 -0.123 0.000 1.021 33 K CA -0.481 55.764 56.287 -0.071 0.000 0.913 33 K CB 0.601 33.072 32.500 -0.049 0.000 1.062 33 K HN 0.486 nan 8.250 nan 0.000 0.485 34 L N 0.736 121.858 121.223 -0.169 0.000 2.261 34 L HA -0.164 4.176 4.340 0.000 0.000 0.216 34 L C 1.990 178.760 176.870 -0.167 0.000 1.114 34 L CA 1.463 56.157 54.840 -0.243 0.000 0.777 34 L CB -0.785 41.121 42.059 -0.254 0.000 0.910 34 L HN 0.827 nan 8.230 nan 0.000 0.440 35 T N -5.801 108.689 114.554 -0.106 0.000 3.054 35 T HA 0.132 4.482 4.350 0.000 0.000 0.255 35 T C 0.432 175.103 174.700 -0.049 0.000 1.035 35 T CA -0.537 61.519 62.100 -0.072 0.000 0.941 35 T CB -0.019 68.824 68.868 -0.042 0.000 1.026 35 T HN -0.036 nan 8.240 nan 0.000 0.533 36 D N 1.148 121.513 120.400 -0.058 0.000 2.304 36 D HA 0.342 4.982 4.640 0.000 0.000 0.247 36 D C -0.719 175.557 176.300 -0.040 0.000 1.089 36 D CA -0.321 53.673 54.000 -0.010 0.000 0.910 36 D CB 0.687 41.483 40.800 -0.007 0.000 1.199 36 D HN 0.263 nan 8.370 nan 0.000 0.426 37 Y N 0.689 120.984 120.300 -0.009 0.000 2.354 37 Y HA 0.235 4.785 4.550 0.000 0.000 0.322 37 Y C 1.411 177.312 175.900 0.001 0.000 1.253 37 Y CA -0.317 57.782 58.100 -0.001 0.000 1.272 37 Y CB 0.944 39.406 38.460 0.004 0.000 1.255 37 Y HN 0.075 nan 8.280 nan 0.000 0.500 38 R N 2.343 122.949 120.500 0.178 0.000 2.707 38 R HA 0.180 4.520 4.340 0.000 0.000 0.270 38 R C -2.391 173.988 176.300 0.132 0.000 1.083 38 R CA -1.496 54.674 56.100 0.118 0.000 1.182 38 R CB -0.283 30.067 30.300 0.084 0.000 1.084 38 R HN 0.384 nan 8.270 nan 0.000 0.528 39 P HA -0.023 nan 4.420 nan 0.000 0.268 39 P C -1.206 176.127 177.300 0.054 0.000 1.204 39 P CA 0.015 63.153 63.100 0.064 0.000 0.768 39 P CB 0.469 32.196 31.700 0.045 0.000 0.842 40 L N 2.939 124.193 121.223 0.051 0.000 2.325 40 L HA 0.512 4.852 4.340 0.000 0.000 0.281 40 L C -0.537 176.329 176.870 -0.007 0.000 1.004 40 L CA 0.056 54.898 54.840 0.004 0.000 0.823 40 L CB 1.497 43.544 42.059 -0.021 0.000 1.236 40 L HN 0.155 nan 8.230 nan 0.000 0.415 41 S N 5.779 121.427 115.700 -0.086 0.000 2.472 41 S HA 0.736 5.206 4.470 0.000 0.000 0.303 41 S C -0.565 173.857 174.600 -0.297 0.000 1.099 41 S CA -0.418 57.716 58.200 -0.111 0.000 1.077 41 S CB 0.977 64.151 63.200 -0.044 0.000 1.031 41 S HN 0.519 nan 8.310 nan 0.000 0.487 42 I N 2.673 122.985 120.570 -0.430 0.000 2.478 42 I HA 0.305 4.475 4.170 0.000 0.000 0.287 42 I C -0.571 175.504 176.117 -0.070 0.000 1.042 42 I CA -0.448 60.660 61.300 -0.319 0.000 1.067 42 I CB 2.245 39.954 38.000 -0.485 0.000 1.233 42 I HN 0.415 nan 8.210 nan 0.000 0.431 43 T N 6.982 121.511 114.554 -0.042 0.000 2.772 43 T HA 0.524 4.874 4.350 0.000 0.000 0.288 43 T C -0.010 174.730 174.700 0.068 0.000 0.994 43 T CA -0.445 61.677 62.100 0.038 0.000 0.951 43 T CB 0.807 69.706 68.868 0.052 0.000 0.933 43 T HN 0.266 nan 8.240 nan 0.000 0.447 44 L N 2.559 123.830 121.223 0.081 0.000 2.418 44 L HA 0.344 4.684 4.340 0.000 0.000 0.265 44 L C 0.891 177.822 176.870 0.101 0.000 1.143 44 L CA -0.334 54.556 54.840 0.083 0.000 0.809 44 L CB 0.310 42.411 42.059 0.069 0.000 1.124 44 L HN 0.722 nan 8.230 nan 0.000 0.456 45 D N 0.122 120.578 120.400 0.094 0.000 2.723 45 D HA -0.302 4.338 4.640 0.000 0.000 0.236 45 D C 0.524 176.878 176.300 0.089 0.000 1.138 45 D CA 0.735 54.780 54.000 0.076 0.000 0.676 45 D CB -0.838 39.989 40.800 0.046 0.000 1.069 45 D HN 0.566 nan 8.370 nan 0.000 0.430 46 Y N 0.114 120.420 120.300 0.010 0.000 2.263 46 Y HA 0.254 4.804 4.550 -0.000 0.000 0.292 46 Y C 1.249 177.149 175.900 -0.001 0.000 1.130 46 Y CA 1.446 59.548 58.100 0.005 0.000 1.179 46 Y CB 0.205 38.667 38.460 0.003 0.000 0.998 46 Y HN 0.242 nan 8.280 nan 0.000 0.532 47 A N 1.315 124.159 122.820 0.041 0.000 2.341 47 A HA 0.300 4.620 4.320 0.000 0.000 0.326 47 A C 0.917 178.482 177.584 -0.032 0.000 1.402 47 A CA -0.691 51.328 52.037 -0.030 0.000 0.957 47 A CB 0.271 19.297 19.000 0.044 0.000 1.151 47 A HN 0.243 nan 8.150 nan 0.000 0.533 48 K N 1.947 122.303 120.400 -0.074 0.000 2.097 48 K HA -0.097 4.223 4.320 0.000 0.000 0.205 48 K C 1.066 177.660 176.600 -0.010 0.000 1.050 48 K CA 1.460 57.722 56.287 -0.041 0.000 0.938 48 K CB -0.058 32.407 32.500 -0.059 0.000 0.718 48 K HN 0.663 nan 8.250 nan 0.000 0.442 49 K N 0.707 121.096 120.400 -0.019 0.000 2.525 49 K HA 0.092 4.412 4.320 0.000 0.000 0.192 49 K C 0.340 176.950 176.600 0.016 0.000 1.029 49 K CA -0.134 56.150 56.287 -0.006 0.000 1.029 49 K CB 0.244 32.730 32.500 -0.024 0.000 0.814 49 K HN 0.095 nan 8.250 nan 0.000 0.503 50 A N 0.688 123.523 122.820 0.025 0.000 2.302 50 A HA 0.116 4.436 4.320 0.000 0.000 0.285 50 A C 0.167 177.795 177.584 0.074 0.000 1.105 50 A CA -0.550 51.516 52.037 0.048 0.000 0.816 50 A CB 0.495 19.523 19.000 0.047 0.000 1.067 50 A HN 0.074 nan 8.150 nan 0.000 0.489 51 D N 0.557 121.011 120.400 0.090 0.000 2.144 51 D HA 0.177 4.817 4.640 0.000 0.000 0.200 51 D C 0.879 177.193 176.300 0.023 0.000 0.978 51 D CA 2.099 56.156 54.000 0.095 0.000 0.833 51 D CB 0.092 40.944 40.800 0.087 0.000 0.961 51 D HN 0.746 nan 8.370 nan 0.000 0.470 52 G N -1.099 107.718 108.800 0.028 0.000 2.759 52 G HA2 0.526 4.486 3.960 0.000 0.000 0.297 52 G HA3 0.526 4.486 3.960 0.000 0.000 0.297 52 G C -1.179 173.750 174.900 0.049 0.000 1.434 52 G CA -0.296 44.818 45.100 0.023 0.000 0.980 52 G HN 0.118 nan 8.290 nan 0.000 0.531 53 S N -0.707 115.030 115.700 0.062 0.000 2.588 53 S HA 0.951 5.421 4.470 0.000 0.000 0.269 53 S C -0.786 173.867 174.600 0.088 0.000 1.157 53 S CA -0.223 58.026 58.200 0.081 0.000 0.824 53 S CB 1.849 65.106 63.200 0.096 0.000 1.126 53 S HN 2.454 nan 8.310 nan 0.000 0.464 54 A N 0.648 123.518 122.820 0.085 0.000 2.513 54 A HA 0.705 5.025 4.320 0.000 0.000 0.296 54 A C -1.804 175.786 177.584 0.010 0.000 1.052 54 A CA -0.546 51.522 52.037 0.053 0.000 0.714 54 A CB 1.426 20.444 19.000 0.030 0.000 1.279 54 A HN 1.245 nan 8.150 nan 0.000 0.397 55 L N 2.997 124.189 121.223 -0.052 0.000 2.265 55 L HA 0.686 5.026 4.340 0.000 0.000 0.289 55 L C -0.917 175.864 176.870 -0.149 0.000 1.033 55 L CA -0.263 54.471 54.840 -0.177 0.000 0.814 55 L CB 1.450 43.235 42.059 -0.456 0.000 1.203 55 L HN 0.459 nan 8.230 nan 0.000 0.423 56 V N 5.616 125.455 119.914 -0.126 0.000 2.384 56 V HA 0.450 4.570 4.120 0.000 0.000 0.287 56 V C -0.210 175.819 176.094 -0.108 0.000 1.020 56 V CA -0.767 61.459 62.300 -0.123 0.000 0.850 56 V CB 1.529 33.294 31.823 -0.097 0.000 0.987 56 V HN 0.639 nan 8.190 nan 0.000 0.436 57 K N 5.037 125.374 120.400 -0.105 0.000 2.367 57 K HA 0.594 4.914 4.320 0.000 0.000 0.263 57 K C -1.173 175.400 176.600 -0.046 0.000 1.000 57 K CA -0.656 55.590 56.287 -0.069 0.000 0.891 57 K CB 1.877 34.341 32.500 -0.059 0.000 1.117 57 K HN 0.416 nan 8.250 nan 0.000 0.443 58 L N 3.338 124.547 121.223 -0.023 0.000 2.353 58 L HA 0.396 4.736 4.340 0.000 0.000 0.270 58 L C 0.524 177.411 176.870 0.027 0.000 1.003 58 L CA 0.642 55.492 54.840 0.017 0.000 0.862 58 L CB 0.739 42.823 42.059 0.040 0.000 1.221 58 L HN 0.897 nan 8.230 nan 0.000 0.430 59 G N 3.424 112.245 108.800 0.034 0.000 2.622 59 G HA2 -0.437 3.523 3.960 0.000 0.000 0.307 59 G HA3 -0.437 3.523 3.960 0.000 0.000 0.307 59 G C 0.700 175.610 174.900 0.016 0.000 1.226 59 G CA 0.759 45.876 45.100 0.029 0.000 0.997 59 G HN 1.130 nan 8.290 nan 0.000 0.551 60 T N -1.881 112.684 114.554 0.018 0.000 3.086 60 T HA 0.434 4.784 4.350 0.000 0.000 0.250 60 T C 0.943 175.648 174.700 0.008 0.000 1.074 60 T CA 1.348 63.458 62.100 0.017 0.000 0.988 60 T CB 0.050 68.936 68.868 0.030 0.000 0.988 60 T HN 0.727 nan 8.240 nan 0.000 0.530 61 T N 3.299 117.848 114.554 -0.008 0.000 2.794 61 T HA 0.504 4.854 4.350 0.000 0.000 0.296 61 T C -0.331 174.342 174.700 -0.045 0.000 0.949 61 T CA -0.163 61.913 62.100 -0.041 0.000 1.101 61 T CB 0.699 69.520 68.868 -0.078 0.000 0.905 61 T HN 0.288 nan 8.240 nan 0.000 0.516 62 M N 3.600 123.172 119.600 -0.046 0.000 2.253 62 M HA 0.495 4.975 4.480 0.000 0.000 0.314 62 M C -1.278 174.995 176.300 -0.046 0.000 1.019 62 M CA -0.831 54.438 55.300 -0.052 0.000 0.932 62 M CB 2.029 34.601 32.600 -0.047 0.000 1.606 62 M HN 0.291 nan 8.290 nan 0.000 0.430 63 V N 4.574 124.457 119.914 -0.051 0.000 2.577 63 V HA 0.467 4.587 4.120 0.000 0.000 0.303 63 V C -1.089 174.995 176.094 -0.017 0.000 1.042 63 V CA -0.809 61.478 62.300 -0.021 0.000 0.872 63 V CB 2.178 33.986 31.823 -0.026 0.000 0.998 63 V HN 0.688 nan 8.190 nan 0.000 0.423 64 L N 5.016 126.261 121.223 0.036 0.000 2.294 64 L HA 0.906 5.246 4.340 0.000 0.000 0.283 64 L C 0.192 177.131 176.870 0.115 0.000 1.015 64 L CA -0.073 54.796 54.840 0.048 0.000 0.831 64 L CB 0.993 43.083 42.059 0.051 0.000 1.217 64 L HN 0.775 nan 8.230 nan 0.000 0.420 65 A N 3.467 126.342 122.820 0.091 0.000 2.312 65 A HA 0.920 5.240 4.320 0.000 0.000 0.326 65 A C -0.008 177.641 177.584 0.108 0.000 1.172 65 A CA 0.073 52.177 52.037 0.112 0.000 0.821 65 A CB 1.081 20.131 19.000 0.083 0.000 1.166 65 A HN 0.922 nan 8.150 nan 0.000 0.493 66 G N 0.284 109.157 108.800 0.122 0.000 2.682 66 G HA2 0.608 4.568 3.960 0.000 0.000 0.300 66 G HA3 0.608 4.568 3.960 0.000 0.000 0.300 66 G C -0.497 174.471 174.900 0.114 0.000 1.391 66 G CA 0.087 45.248 45.100 0.102 0.000 0.990 66 G HN 1.148 nan 8.290 nan 0.000 0.501 67 T N -1.326 113.285 114.554 0.096 0.000 2.925 67 T HA 0.803 5.153 4.350 0.000 0.000 0.285 67 T C -0.555 174.218 174.700 0.123 0.000 1.021 67 T CA -0.863 61.304 62.100 0.111 0.000 1.042 67 T CB 2.423 71.328 68.868 0.063 0.000 1.037 67 T HN 0.426 nan 8.240 nan 0.000 0.481 68 K N 1.091 121.602 120.400 0.184 0.000 2.535 68 K HA 0.637 4.957 4.320 0.000 0.000 0.250 68 K C -1.850 174.927 176.600 0.295 0.000 0.948 68 K CA -0.589 55.817 56.287 0.199 0.000 0.796 68 K CB 1.426 34.018 32.500 0.154 0.000 1.216 68 K HN 0.495 nan 8.250 nan 0.000 0.432 69 L N 2.697 124.064 121.223 0.239 0.000 2.307 69 L HA 0.550 4.890 4.340 0.000 0.000 0.284 69 L C -0.546 176.609 176.870 0.475 0.000 1.023 69 L CA 0.018 55.029 54.840 0.284 0.000 0.810 69 L CB 1.631 43.663 42.059 -0.044 0.000 1.231 69 L HN 0.634 nan 8.230 nan 0.000 0.423 70 E N 2.775 123.323 120.200 0.581 0.000 2.356 70 E HA 0.487 4.837 4.350 0.000 0.000 0.275 70 E C -1.206 175.581 176.600 0.313 0.000 0.904 70 E CA -0.727 55.946 56.400 0.455 0.000 0.757 70 E CB 2.610 32.550 29.700 0.400 0.000 1.232 70 E HN 0.368 nan 8.360 nan 0.000 0.442 71 I N 2.410 123.013 120.570 0.056 0.000 2.371 71 I HA 0.200 4.370 4.170 0.000 0.000 0.290 71 I C -0.294 175.773 176.117 -0.084 0.000 1.028 71 I CA 0.201 61.390 61.300 -0.185 0.000 1.345 71 I CB 0.517 38.309 38.000 -0.345 0.000 1.407 71 I HN 0.281 nan 8.210 nan 0.000 0.501 72 D N 4.779 125.112 120.400 -0.111 0.000 2.547 72 D HA 0.321 4.961 4.640 0.000 0.000 0.231 72 D C -0.123 176.090 176.300 -0.145 0.000 1.099 72 D CA -0.526 53.413 54.000 -0.103 0.000 0.901 72 D CB 1.835 42.569 40.800 -0.110 0.000 1.478 72 D HN 0.402 nan 8.370 nan 0.000 0.471 73 K N 1.618 121.936 120.400 -0.135 0.000 2.401 73 K HA 0.339 4.659 4.320 0.000 0.000 0.278 73 K C -2.273 174.209 176.600 -0.198 0.000 1.018 73 K CA -0.988 55.218 56.287 -0.135 0.000 0.981 73 K CB -0.709 31.731 32.500 -0.100 0.000 0.933 73 K HN 0.263 nan 8.250 nan 0.000 0.477 74 P HA 0.098 nan 4.420 nan 0.000 0.272 74 P C -0.731 176.469 177.300 -0.167 0.000 1.230 74 P CA -0.375 62.619 63.100 -0.176 0.000 0.788 74 P CB 0.141 31.801 31.700 -0.067 0.000 0.949 75 Y N -0.645 119.641 120.300 -0.023 0.000 2.712 75 Y HA 0.070 4.620 4.550 -0.000 0.000 0.333 75 Y C 2.413 178.304 175.900 -0.015 0.000 1.225 75 Y CA 1.163 59.252 58.100 -0.019 0.000 1.499 75 Y CB -0.761 37.686 38.460 -0.023 0.000 1.288 75 Y HN 0.545 nan 8.280 nan 0.000 0.575 76 E N 1.737 122.027 120.200 0.151 0.000 2.209 76 E HA -0.206 4.144 4.350 0.000 0.000 0.196 76 E C 1.641 178.286 176.600 0.074 0.000 0.993 76 E CA 1.700 58.149 56.400 0.082 0.000 0.819 76 E CB -1.196 28.542 29.700 0.063 0.000 0.745 76 E HN 0.888 nan 8.360 nan 0.000 0.477 77 D N -0.071 120.387 120.400 0.096 0.000 2.289 77 D HA 0.071 4.711 4.640 0.000 0.000 0.207 77 D C 1.607 177.934 176.300 0.045 0.000 0.966 77 D CA 1.336 55.362 54.000 0.045 0.000 0.868 77 D CB -0.064 40.734 40.800 -0.003 0.000 0.943 77 D HN 0.644 nan 8.370 nan 0.000 0.514 78 T N -2.434 112.174 114.554 0.090 0.000 3.305 78 T HA 0.494 4.844 4.350 0.000 0.000 0.348 78 T C -2.572 172.173 174.700 0.076 0.000 1.394 78 T CA -1.098 61.048 62.100 0.077 0.000 1.549 78 T CB 1.613 70.538 68.868 0.095 0.000 0.962 78 T HN -0.070 nan 8.240 nan 0.000 0.609 79 P HA 0.105 nan 4.420 nan 0.000 0.225 79 P C 0.477 177.785 177.300 0.014 0.000 1.156 79 P CA 0.530 63.645 63.100 0.026 0.000 0.787 79 P CB 0.186 31.896 31.700 0.016 0.000 0.802 80 N N 0.071 118.781 118.700 0.017 0.000 2.610 80 N HA 0.172 4.912 4.740 0.000 0.000 0.309 80 N C -0.306 175.214 175.510 0.018 0.000 1.536 80 N CA 0.086 53.143 53.050 0.012 0.000 0.954 80 N CB 0.680 39.172 38.487 0.008 0.000 1.310 80 N HN 0.287 nan 8.380 nan 0.000 0.502 81 Q N -0.620 119.196 119.800 0.026 0.000 2.345 81 Q HA 0.486 4.826 4.340 0.000 0.000 0.275 81 Q C 0.089 176.110 176.000 0.036 0.000 1.063 81 Q CA -0.830 54.994 55.803 0.034 0.000 0.819 81 Q CB 2.547 31.312 28.738 0.046 0.000 1.356 81 Q HN 0.272 nan 8.270 nan 0.000 0.418 82 G N 1.467 110.291 108.800 0.041 0.000 2.611 82 G HA2 0.233 4.193 3.960 0.000 0.000 0.273 82 G HA3 0.233 4.193 3.960 0.000 0.000 0.273 82 G C -0.331 174.593 174.900 0.041 0.000 1.305 82 G CA -0.304 44.825 45.100 0.047 0.000 1.010 82 G HN 0.539 nan 8.290 nan 0.000 0.509 83 N N -0.893 117.816 118.700 0.015 0.000 2.314 83 N HA 0.445 5.185 4.740 0.000 0.000 0.304 83 N C -1.401 174.070 175.510 -0.065 0.000 1.073 83 N CA -0.537 52.514 53.050 0.003 0.000 0.822 83 N CB 2.449 40.913 38.487 -0.038 0.000 1.280 83 N HN 0.325 nan 8.380 nan 0.000 0.489 84 L N 2.011 123.196 121.223 -0.064 0.000 2.333 84 L HA 0.633 4.973 4.340 0.000 0.000 0.280 84 L C -1.275 175.516 176.870 -0.131 0.000 1.004 84 L CA -0.394 54.390 54.840 -0.094 0.000 0.820 84 L CB 0.859 42.889 42.059 -0.049 0.000 1.247 84 L HN 0.491 nan 8.230 nan 0.000 0.416 85 I N 5.947 126.398 120.570 -0.198 0.000 2.439 85 I HA 0.423 4.593 4.170 0.000 0.000 0.285 85 I C -0.822 175.291 176.117 -0.007 0.000 1.021 85 I CA -0.729 60.472 61.300 -0.165 0.000 1.091 85 I CB 1.914 39.657 38.000 -0.428 0.000 1.242 85 I HN 0.255 nan 8.210 nan 0.000 0.439 86 V N 5.378 125.306 119.914 0.024 0.000 2.472 86 V HA 0.459 4.579 4.120 0.000 0.000 0.290 86 V C -0.370 175.772 176.094 0.080 0.000 1.037 86 V CA -0.590 61.746 62.300 0.060 0.000 0.908 86 V CB 1.797 33.639 31.823 0.032 0.000 0.985 86 V HN 0.763 nan 8.190 nan 0.000 0.454 87 N N 2.720 121.479 118.700 0.099 0.000 2.336 87 N HA 0.640 5.380 4.740 0.000 0.000 0.290 87 N C -1.606 173.913 175.510 0.015 0.000 1.058 87 N CA -0.338 52.758 53.050 0.076 0.000 0.865 87 N CB 2.158 40.725 38.487 0.134 0.000 1.581 87 N HN 0.386 nan 8.380 nan 0.000 0.480 88 V N 2.322 122.213 119.914 -0.037 0.000 2.555 88 V HA 0.505 4.625 4.120 0.000 0.000 0.302 88 V C -0.604 175.377 176.094 -0.187 0.000 1.038 88 V CA -0.615 61.626 62.300 -0.099 0.000 0.887 88 V CB 1.737 33.529 31.823 -0.050 0.000 0.991 88 V HN 0.644 nan 8.190 nan 0.000 0.434 89 E N 4.570 124.559 120.200 -0.353 0.000 2.224 89 E HA 0.539 4.889 4.350 0.000 0.000 0.265 89 E C -1.464 175.006 176.600 -0.217 0.000 0.878 89 E CA -0.654 55.519 56.400 -0.378 0.000 0.759 89 E CB 2.654 31.900 29.700 -0.756 0.000 1.164 89 E HN 0.490 nan 8.360 nan 0.000 0.414 90 L N 4.050 125.227 121.223 -0.077 0.000 2.289 90 L HA 0.373 4.713 4.340 0.000 0.000 0.285 90 L C 0.928 177.820 176.870 0.036 0.000 1.049 90 L CA -0.277 54.578 54.840 0.025 0.000 0.804 90 L CB 0.814 42.929 42.059 0.094 0.000 1.195 90 L HN 0.523 nan 8.230 nan 0.000 0.428 91 L N 0.728 121.997 121.223 0.077 0.000 2.547 91 L HA 0.264 4.604 4.340 0.000 0.000 0.218 91 L C -0.910 176.005 176.870 0.074 0.000 1.048 91 L CA -0.422 54.468 54.840 0.083 0.000 0.859 91 L CB -1.227 40.903 42.059 0.118 0.000 1.128 91 L HN 0.542 nan 8.230 nan 0.000 0.483 105 E N -1.519 118.684 120.200 0.005 0.000 1.686 105 E HA -0.022 4.328 4.350 0.000 0.000 0.242 105 E C 0.416 177.021 176.600 0.009 0.000 1.064 105 E CA 0.237 56.640 56.400 0.005 0.000 1.555 105 E CB -0.842 28.860 29.700 0.004 0.000 4.074 105 E HN 0.195 nan 8.360 nan 0.000 0.884 106 N N 1.467 120.177 118.700 0.017 0.000 2.188 106 N HA -0.081 4.659 4.740 0.000 0.000 0.184 106 N C 1.766 177.292 175.510 0.026 0.000 1.018 106 N CA 1.413 54.481 53.050 0.029 0.000 0.858 106 N CB -0.094 38.426 38.487 0.054 0.000 0.989 106 N HN 0.282 nan 8.380 nan 0.000 0.426 107 A N 1.647 124.478 122.820 0.018 0.000 1.902 107 A HA -0.077 4.243 4.320 0.000 0.000 0.217 107 A C 2.313 179.896 177.584 -0.003 0.000 1.181 107 A CA 0.918 52.955 52.037 0.001 0.000 0.623 107 A CB -0.603 18.388 19.000 -0.015 0.000 0.818 107 A HN 0.156 nan 8.150 nan 0.000 0.443 108 I N -0.787 119.783 120.570 0.001 0.000 2.202 108 I HA -0.234 3.936 4.170 0.000 0.000 0.242 108 I C 2.596 178.714 176.117 0.000 0.000 1.091 108 I CA 1.644 62.945 61.300 0.002 0.000 1.368 108 I CB -0.297 37.705 38.000 0.003 0.000 1.058 108 I HN 0.515 nan 8.210 nan 0.000 0.410 109 E N 1.370 121.570 120.200 0.001 0.000 2.038 109 E HA -0.250 4.100 4.350 0.000 0.000 0.195 109 E C 2.380 178.977 176.600 -0.004 0.000 1.000 109 E CA 1.511 57.909 56.400 -0.002 0.000 0.803 109 E CB -0.095 29.605 29.700 -0.000 0.000 0.750 109 E HN 0.430 nan 8.360 nan 0.000 0.448 110 L N 0.480 121.703 121.223 0.000 0.000 2.012 110 L HA -0.238 4.102 4.340 0.000 0.000 0.210 110 L C 2.777 179.645 176.870 -0.003 0.000 1.073 110 L CA 1.368 56.206 54.840 -0.003 0.000 0.748 110 L CB -0.598 41.458 42.059 -0.004 0.000 0.891 110 L HN 0.224 nan 8.230 nan 0.000 0.431 111 A N 0.116 122.935 122.820 -0.001 0.000 1.892 111 A HA -0.242 4.078 4.320 0.000 0.000 0.218 111 A C 2.381 179.967 177.584 0.003 0.000 1.188 111 A CA 1.877 53.916 52.037 0.004 0.000 0.631 111 A CB -0.556 18.450 19.000 0.009 0.000 0.822 111 A HN 0.364 nan 8.150 nan 0.000 0.447 112 R N -0.869 119.630 120.500 -0.002 0.000 2.092 112 R HA -0.046 4.294 4.340 0.000 0.000 0.231 112 R C 2.051 178.344 176.300 -0.011 0.000 1.119 112 R CA 1.333 57.428 56.100 -0.008 0.000 0.970 112 R CB -0.571 29.722 30.300 -0.011 0.000 0.864 112 R HN 0.409 nan 8.270 nan 0.000 0.440 113 V N 0.653 120.560 119.914 -0.012 0.000 2.307 113 V HA -0.205 3.915 4.120 0.000 0.000 0.245 113 V C 2.393 178.481 176.094 -0.009 0.000 1.045 113 V CA 1.540 63.829 62.300 -0.017 0.000 1.024 113 V CB -0.303 31.507 31.823 -0.023 0.000 0.651 113 V HN 0.100 nan 8.190 nan 0.000 0.449 114 V N 0.424 120.337 119.914 -0.000 0.000 2.287 114 V HA -0.308 3.812 4.120 0.000 0.000 0.248 114 V C 2.445 178.545 176.094 0.011 0.000 1.053 114 V CA 2.408 64.714 62.300 0.010 0.000 1.027 114 V CB -0.709 31.123 31.823 0.015 0.000 0.646 114 V HN 0.685 nan 8.190 nan 0.000 0.447 115 D N 0.075 120.478 120.400 0.006 0.000 2.103 115 D HA -0.253 4.387 4.640 0.000 0.000 0.190 115 D C 2.380 178.679 176.300 -0.001 0.000 0.997 115 D CA 1.876 55.877 54.000 0.001 0.000 0.833 115 D CB -0.109 40.688 40.800 -0.006 0.000 0.961 115 D HN 0.305 nan 8.370 nan 0.000 0.447 116 R N -0.057 120.440 120.500 -0.006 0.000 2.103 116 R HA -0.151 4.189 4.340 0.000 0.000 0.242 116 R C 2.626 178.927 176.300 0.002 0.000 1.142 116 R CA 1.905 58.001 56.100 -0.007 0.000 0.960 116 R CB -0.245 30.046 30.300 -0.016 0.000 0.858 116 R HN 0.294 nan 8.270 nan 0.000 0.439 117 S N -0.021 115.683 115.700 0.007 0.000 2.428 117 S HA -0.040 4.430 4.470 0.000 0.000 0.230 117 S C 1.975 176.602 174.600 0.045 0.000 1.014 117 S CA 0.633 58.845 58.200 0.020 0.000 0.957 117 S CB -0.184 63.027 63.200 0.017 0.000 0.784 117 S HN 0.243 nan 8.310 nan 0.000 0.499 118 L N 0.472 121.718 121.223 0.037 0.000 2.131 118 L HA 0.171 4.511 4.340 0.000 0.000 0.206 118 L C 3.121 180.008 176.870 0.027 0.000 1.087 118 L CA 1.030 55.895 54.840 0.042 0.000 0.767 118 L CB -0.335 41.740 42.059 0.027 0.000 0.917 118 L HN 0.302 nan 8.230 nan 0.000 0.441 119 R N 0.162 120.671 120.500 0.015 0.000 2.062 119 R HA -0.119 4.221 4.340 0.000 0.000 0.226 119 R C 1.770 178.079 176.300 0.015 0.000 1.125 119 R CA 1.469 57.572 56.100 0.005 0.000 0.966 119 R CB 0.026 30.322 30.300 -0.006 0.000 0.861 119 R HN 0.249 nan 8.270 nan 0.000 0.433 120 D N 0.082 120.494 120.400 0.021 0.000 2.219 120 D HA -0.108 4.532 4.640 0.000 0.000 0.205 120 D C 1.843 178.176 176.300 0.054 0.000 0.970 120 D CA 1.569 55.585 54.000 0.026 0.000 0.851 120 D CB -0.048 40.762 40.800 0.016 0.000 0.943 120 D HN 0.312 nan 8.370 nan 0.000 0.488 121 S N 0.449 116.199 115.700 0.083 0.000 2.461 121 S HA -0.091 4.379 4.470 0.000 0.000 0.228 121 S C 0.883 175.591 174.600 0.179 0.000 1.005 121 S CA 0.160 58.457 58.200 0.163 0.000 0.942 121 S CB -0.210 63.129 63.200 0.230 0.000 0.776 121 S HN 0.178 nan 8.310 nan 0.000 0.514 122 K N 0.386 120.829 120.400 0.072 0.000 3.071 122 K HA -0.225 4.095 4.320 0.000 0.000 0.265 122 K C 1.096 177.615 176.600 -0.135 0.000 1.060 122 K CA 0.566 56.847 56.287 -0.009 0.000 0.767 122 K CB -2.516 29.983 32.500 -0.001 0.000 1.241 122 K HN 0.559 nan 8.250 nan 0.000 0.486 123 A N 0.574 123.353 122.820 -0.069 0.000 1.877 123 A HA -0.073 4.247 4.320 0.000 0.000 0.216 123 A C 1.084 178.530 177.584 -0.229 0.000 1.186 123 A CA 1.194 53.112 52.037 -0.199 0.000 0.620 123 A CB 0.029 19.075 19.000 0.078 0.000 0.822 123 A HN 0.351 nan 8.150 nan 0.000 0.443 124 L N 0.473 121.618 121.223 -0.131 0.000 2.282 124 L HA 0.476 4.816 4.340 0.000 0.000 0.288 124 L C -1.004 175.800 176.870 -0.109 0.000 1.033 124 L CA -0.681 54.078 54.840 -0.136 0.000 0.807 124 L CB 1.248 43.248 42.059 -0.099 0.000 1.209 124 L HN 0.171 nan 8.230 nan 0.000 0.423 125 D N 4.304 124.635 120.400 -0.116 0.000 2.380 125 D HA 0.168 4.808 4.640 0.000 0.000 0.230 125 D C 1.003 177.276 176.300 -0.045 0.000 1.154 125 D CA 0.031 53.984 54.000 -0.078 0.000 0.859 125 D CB 0.696 41.447 40.800 -0.083 0.000 1.045 125 D HN 0.638 nan 8.370 nan 0.000 0.495 126 L N 2.510 123.718 121.223 -0.026 0.000 2.217 126 L HA -0.108 4.232 4.340 0.000 0.000 0.211 126 L C 2.382 179.259 176.870 0.012 0.000 1.107 126 L CA 1.303 56.142 54.840 -0.003 0.000 0.783 126 L CB -0.516 41.546 42.059 0.004 0.000 0.919 126 L HN 0.495 nan 8.230 nan 0.000 0.442 127 T N -3.381 111.175 114.554 0.004 0.000 3.007 127 T HA -0.157 4.193 4.350 0.000 0.000 0.270 127 T C 1.579 176.288 174.700 0.015 0.000 1.107 127 T CA 0.770 62.876 62.100 0.010 0.000 1.118 127 T CB -0.155 68.715 68.868 0.004 0.000 0.889 127 T HN 0.256 nan 8.240 nan 0.000 0.506 128 K N 0.337 120.743 120.400 0.011 0.000 2.417 128 K HA 0.358 4.678 4.320 0.000 0.000 0.196 128 K C 1.072 177.708 176.600 0.060 0.000 1.023 128 K CA -0.046 56.253 56.287 0.020 0.000 1.122 128 K CB 0.087 32.583 32.500 -0.007 0.000 0.850 128 K HN 0.387 nan 8.250 nan 0.000 0.521 129 L N 0.937 122.209 121.223 0.083 0.000 2.640 129 L HA 0.122 4.462 4.340 0.000 0.000 0.230 129 L C 0.099 177.074 176.870 0.175 0.000 1.123 129 L CA -0.204 54.750 54.840 0.190 0.000 0.900 129 L CB 0.654 42.814 42.059 0.169 0.000 1.146 129 L HN -0.140 nan 8.230 nan 0.000 0.484 130 V N 0.836 120.798 119.914 0.079 0.000 2.572 130 V HA 0.038 4.158 4.120 0.000 0.000 0.291 130 V C 1.096 177.193 176.094 0.004 0.000 1.039 130 V CA 0.412 62.724 62.300 0.019 0.000 1.055 130 V CB 1.644 33.472 31.823 0.007 0.000 0.969 130 V HN 0.162 nan 8.190 nan 0.000 0.482 131 I N 2.782 123.309 120.570 -0.073 0.000 3.649 131 I HA 0.265 4.435 4.170 0.000 0.000 0.234 131 I C 1.294 177.371 176.117 -0.066 0.000 1.053 131 I CA 0.790 62.034 61.300 -0.093 0.000 1.538 131 I CB -0.063 37.798 38.000 -0.231 0.000 1.445 131 I HN 0.669 nan 8.210 nan 0.000 0.464 132 E N 2.838 122.987 120.200 -0.085 0.000 2.092 132 E HA 0.431 4.781 4.350 0.000 0.000 0.271 132 E C -2.593 173.976 176.600 -0.052 0.000 0.919 132 E CA -2.316 54.049 56.400 -0.058 0.000 0.760 132 E CB -0.121 29.542 29.700 -0.061 0.000 1.106 132 E HN 0.055 nan 8.360 nan 0.000 0.408 133 P HA 0.146 nan 4.420 nan 0.000 0.262 133 P C 1.308 178.591 177.300 -0.028 0.000 1.182 133 P CA 1.857 64.941 63.100 -0.026 0.000 0.761 133 P CB 1.101 32.792 31.700 -0.015 0.000 0.795 134 G N 1.439 110.222 108.800 -0.028 0.000 2.412 134 G HA2 -0.429 3.531 3.960 0.000 0.000 0.252 134 G HA3 -0.429 3.531 3.960 0.000 0.000 0.252 134 G C 1.280 176.156 174.900 -0.040 0.000 1.038 134 G CA 1.104 46.187 45.100 -0.027 0.000 0.628 134 G HN 0.804 nan 8.290 nan 0.000 0.531 135 K N -0.390 119.980 120.400 -0.050 0.000 2.108 135 K HA 0.690 5.010 4.320 0.000 0.000 0.204 135 K C 1.424 177.973 176.600 -0.085 0.000 1.036 135 K CA 2.139 58.390 56.287 -0.060 0.000 0.965 135 K CB -0.299 32.167 32.500 -0.056 0.000 0.804 135 K HN 2.063 nan 8.250 nan 0.000 0.454 136 S N -0.584 115.054 115.700 -0.104 0.000 2.572 136 S HA 0.613 5.083 4.470 0.000 0.000 0.274 136 S C -0.542 173.950 174.600 -0.181 0.000 1.150 136 S CA -0.147 57.962 58.200 -0.152 0.000 0.944 136 S CB 0.983 64.076 63.200 -0.178 0.000 1.071 136 S HN 1.098 nan 8.310 nan 0.000 0.479 137 V N -1.192 118.603 119.914 -0.199 0.000 3.130 137 V HA 0.787 4.907 4.120 0.000 0.000 0.310 137 V C -1.231 174.743 176.094 -0.200 0.000 1.158 137 V CA -1.512 60.686 62.300 -0.170 0.000 1.029 137 V CB 0.849 32.628 31.823 -0.073 0.000 1.057 137 V HN 0.992 nan 8.190 nan 0.000 0.436 138 W N 0.416 121.698 121.300 -0.031 0.000 2.272 138 W HA 0.612 5.272 4.660 -0.000 0.000 0.318 138 W C 0.353 176.839 176.519 -0.055 0.000 1.255 138 W CA 0.057 57.390 57.345 -0.021 0.000 1.200 138 W CB 1.408 30.860 29.460 -0.012 0.000 1.170 138 W HN 0.618 nan 8.180 nan 0.000 0.549 139 T N 3.118 117.816 114.554 0.241 0.000 2.771 139 T HA 0.358 4.708 4.350 0.000 0.000 0.281 139 T C -0.581 174.143 174.700 0.040 0.000 0.982 139 T CA -0.629 61.478 62.100 0.012 0.000 0.978 139 T CB 0.937 69.727 68.868 -0.130 0.000 0.930 139 T HN 0.056 nan 8.240 nan 0.000 0.447 140 V N 4.296 124.166 119.914 -0.074 0.000 2.318 140 V HA 0.291 4.411 4.120 0.000 0.000 0.271 140 V C -0.733 175.317 176.094 -0.074 0.000 1.030 140 V CA -1.034 61.256 62.300 -0.016 0.000 0.844 140 V CB 0.244 32.052 31.823 -0.025 0.000 1.015 140 V HN 0.845 nan 8.190 nan 0.000 0.460 141 W N 5.662 127.003 121.300 0.069 0.000 2.358 141 W HA 0.551 5.211 4.660 0.000 0.000 0.307 141 W C -0.219 176.335 176.519 0.060 0.000 1.203 141 W CA -0.481 56.905 57.345 0.069 0.000 1.279 141 W CB 1.014 30.519 29.460 0.075 0.000 1.264 141 W HN 0.372 nan 8.180 nan 0.000 0.474 142 L N 5.605 126.972 121.223 0.241 0.000 2.280 142 L HA 0.436 4.776 4.340 0.000 0.000 0.287 142 L C -0.670 176.319 176.870 0.199 0.000 1.023 142 L CA -0.270 54.676 54.840 0.177 0.000 0.819 142 L CB 0.432 42.551 42.059 0.101 0.000 1.212 142 L HN 0.303 nan 8.230 nan 0.000 0.420 143 D N 5.026 125.554 120.400 0.213 0.000 2.344 143 D HA 0.395 5.035 4.640 0.000 0.000 0.239 143 D C -0.998 175.459 176.300 0.262 0.000 1.064 143 D CA -0.182 53.967 54.000 0.248 0.000 0.829 143 D CB 2.594 43.587 40.800 0.322 0.000 1.129 143 D HN 0.255 nan 8.370 nan 0.000 0.506 144 V N 3.322 123.348 119.914 0.187 0.000 2.407 144 V HA 0.240 4.360 4.120 0.000 0.000 0.291 144 V C -1.014 175.131 176.094 0.085 0.000 1.018 144 V CA -0.740 61.650 62.300 0.151 0.000 0.842 144 V CB 1.001 32.862 31.823 0.063 0.000 0.996 144 V HN 0.410 nan 8.190 nan 0.000 0.426 145 Y N 3.184 123.500 120.300 0.028 0.000 2.356 145 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 145 Y C 0.226 176.131 175.900 0.008 0.000 0.958 145 Y CA -0.776 57.339 58.100 0.026 0.000 1.196 145 Y CB 1.959 40.440 38.460 0.034 0.000 1.137 145 Y HN 0.414 nan 8.280 nan 0.000 0.485 146 V N 6.468 126.413 119.914 0.051 0.000 2.405 146 V HA 0.024 4.144 4.120 0.000 0.000 0.264 146 V C 0.925 177.065 176.094 0.076 0.000 1.048 146 V CA 0.327 62.643 62.300 0.026 0.000 0.966 146 V CB 0.271 32.075 31.823 -0.032 0.000 1.015 146 V HN 0.855 nan 8.190 nan 0.000 0.477 147 L N 2.286 123.549 121.223 0.067 0.000 2.298 147 L HA 0.341 4.681 4.340 0.000 0.000 0.209 147 L C 0.447 177.356 176.870 0.065 0.000 1.084 147 L CA 0.693 55.580 54.840 0.077 0.000 0.816 147 L CB 0.253 42.344 42.059 0.054 0.000 0.967 147 L HN 0.555 nan 8.230 nan 0.000 0.460 148 D N -1.100 119.326 120.400 0.044 0.000 2.686 148 D HA 0.170 4.810 4.640 0.000 0.000 0.249 148 D C -1.467 174.870 176.300 0.062 0.000 1.260 148 D CA -0.475 53.560 54.000 0.059 0.000 0.910 148 D CB 1.223 42.042 40.800 0.032 0.000 1.323 148 D HN -0.093 nan 8.370 nan 0.000 0.561 149 Y N 2.209 122.518 120.300 0.015 0.000 2.556 149 Y HA 0.444 4.994 4.550 0.000 0.000 0.352 149 Y C 1.226 177.134 175.900 0.013 0.000 1.006 149 Y CA -0.095 58.013 58.100 0.013 0.000 1.277 149 Y CB 0.987 39.454 38.460 0.011 0.000 1.136 149 Y HN 0.549 nan 8.280 nan 0.000 0.523 150 G N 3.090 111.941 108.800 0.085 0.000 3.774 150 G HA2 0.436 4.396 3.960 0.000 0.000 0.287 150 G HA3 0.436 4.396 3.960 0.000 0.000 0.287 150 G C 0.308 175.263 174.900 0.092 0.000 1.030 150 G CA 0.060 45.221 45.100 0.102 0.000 0.824 150 G HN 1.083 nan 8.290 nan 0.000 0.518 151 G N 0.515 109.392 108.800 0.129 0.000 2.716 151 G HA2 0.098 4.058 3.960 0.000 0.000 0.686 151 G HA3 0.098 4.058 3.960 0.000 0.000 0.686 151 G C 0.083 174.970 174.900 -0.022 0.000 1.337 151 G CA 0.033 45.198 45.100 0.109 0.000 0.829 151 G HN 1.303 nan 8.290 nan 0.000 0.599 152 N N -1.191 117.508 118.700 -0.002 0.000 2.714 152 N HA -0.177 4.563 4.740 0.000 0.000 0.253 152 N C 1.403 176.871 175.510 -0.070 0.000 1.024 152 N CA 1.629 54.668 53.050 -0.019 0.000 0.726 152 N CB -0.890 37.595 38.487 -0.002 0.000 0.908 152 N HN 1.376 nan 8.380 nan 0.000 0.542 153 V N 0.018 119.830 119.914 -0.169 0.000 2.427 153 V HA -0.195 3.925 4.120 0.000 0.000 0.248 153 V C 2.300 178.331 176.094 -0.105 0.000 1.051 153 V CA 1.659 63.815 62.300 -0.241 0.000 1.048 153 V CB -0.442 31.091 31.823 -0.483 0.000 0.666 153 V HN 0.566 nan 8.190 nan 0.000 0.456 154 L N 0.747 121.938 121.223 -0.053 0.000 2.013 154 L HA -0.225 4.115 4.340 0.000 0.000 0.212 154 L C 2.038 178.915 176.870 0.012 0.000 1.073 154 L CA 2.275 57.106 54.840 -0.014 0.000 0.753 154 L CB -0.995 41.064 42.059 -0.000 0.000 0.890 154 L HN 0.321 nan 8.230 nan 0.000 0.432 155 D N -0.191 120.235 120.400 0.043 0.000 2.144 155 D HA -0.132 4.508 4.640 0.000 0.000 0.199 155 D C 2.191 178.520 176.300 0.049 0.000 0.984 155 D CA 1.487 55.539 54.000 0.088 0.000 0.834 155 D CB -0.277 40.645 40.800 0.204 0.000 0.955 155 D HN 0.530 nan 8.370 nan 0.000 0.465 156 A N -0.017 122.815 122.820 0.020 0.000 1.930 156 A HA -0.137 4.183 4.320 0.000 0.000 0.217 156 A C 2.419 179.993 177.584 -0.017 0.000 1.175 156 A CA 0.949 52.980 52.037 -0.011 0.000 0.627 156 A CB -0.793 18.185 19.000 -0.037 0.000 0.815 156 A HN 0.338 nan 8.150 nan 0.000 0.443 157 C N -1.046 118.245 119.300 -0.016 0.000 2.446 157 C HA -0.063 4.397 4.460 0.000 0.000 0.277 157 C C 3.043 178.039 174.990 0.011 0.000 1.275 157 C CA 1.543 60.557 59.018 -0.007 0.000 1.727 157 C CB -1.377 26.355 27.740 -0.012 0.000 2.010 157 C HN 0.645 nan 8.230 nan 0.000 0.486 158 T N 1.700 116.264 114.554 0.017 0.000 2.708 158 T HA -0.128 4.222 4.350 0.000 0.000 0.266 158 T C 1.701 176.417 174.700 0.027 0.000 1.037 158 T CA 1.332 63.450 62.100 0.030 0.000 1.146 158 T CB -0.342 68.549 68.868 0.038 0.000 0.865 158 T HN 0.449 nan 8.240 nan 0.000 0.435 159 L N 0.776 122.003 121.223 0.007 0.000 2.046 159 L HA -0.091 4.249 4.340 0.000 0.000 0.208 159 L C 3.047 179.913 176.870 -0.007 0.000 1.077 159 L CA 1.285 56.117 54.840 -0.014 0.000 0.747 159 L CB -0.683 41.343 42.059 -0.054 0.000 0.896 159 L HN 0.240 nan 8.230 nan 0.000 0.432 160 A N -0.720 122.096 122.820 -0.005 0.000 1.902 160 A HA -0.189 4.131 4.320 0.000 0.000 0.217 160 A C 2.514 180.120 177.584 0.037 0.000 1.181 160 A CA 2.086 54.126 52.037 0.006 0.000 0.623 160 A CB -0.636 18.367 19.000 0.006 0.000 0.818 160 A HN 0.370 nan 8.150 nan 0.000 0.443 161 S N -0.420 115.306 115.700 0.044 0.000 2.348 161 S HA -0.137 4.333 4.470 0.000 0.000 0.221 161 S C 1.934 176.581 174.600 0.077 0.000 1.033 161 S CA 1.471 59.706 58.200 0.058 0.000 1.010 161 S CB -0.561 62.670 63.200 0.052 0.000 0.891 161 S HN 0.336 nan 8.310 nan 0.000 0.442 162 V N 2.133 122.101 119.914 0.091 0.000 2.287 162 V HA -0.235 3.885 4.120 0.000 0.000 0.248 162 V C 2.672 178.893 176.094 0.211 0.000 1.053 162 V CA 1.817 64.213 62.300 0.159 0.000 1.027 162 V CB -1.253 30.657 31.823 0.145 0.000 0.646 162 V HN 0.549 nan 8.190 nan 0.000 0.447 163 A N -0.151 122.740 122.820 0.119 0.000 1.908 163 A HA -0.142 4.178 4.320 0.000 0.000 0.218 163 A C 2.411 180.070 177.584 0.124 0.000 1.181 163 A CA 2.209 54.310 52.037 0.107 0.000 0.627 163 A CB -0.785 18.234 19.000 0.032 0.000 0.818 163 A HN 0.593 nan 8.150 nan 0.000 0.445 164 A N -0.303 122.572 122.820 0.092 0.000 1.902 164 A HA -0.017 4.303 4.320 0.000 0.000 0.217 164 A C 2.169 179.789 177.584 0.060 0.000 1.181 164 A CA 1.451 53.533 52.037 0.075 0.000 0.623 164 A CB -0.593 18.449 19.000 0.070 0.000 0.818 164 A HN 0.472 nan 8.150 nan 0.000 0.443 165 L N -2.331 118.926 121.223 0.057 0.000 2.046 165 L HA -0.212 4.128 4.340 0.000 0.000 0.208 165 L C 2.517 179.340 176.870 -0.078 0.000 1.077 165 L CA 1.504 56.328 54.840 -0.027 0.000 0.747 165 L CB -0.633 41.390 42.059 -0.060 0.000 0.896 165 L HN 0.460 nan 8.230 nan 0.000 0.432 166 Y N -0.559 119.729 120.300 -0.020 0.000 2.421 166 Y HA -0.181 4.369 4.550 0.000 0.000 0.292 166 Y C 2.456 178.339 175.900 -0.028 0.000 1.136 166 Y CA 1.289 59.375 58.100 -0.023 0.000 1.255 166 Y CB -0.238 38.219 38.460 -0.006 0.000 0.991 166 Y HN 0.278 nan 8.280 nan 0.000 0.552 167 N N -0.389 118.378 118.700 0.111 0.000 2.412 167 N HA -0.051 4.689 4.740 0.000 0.000 0.184 167 N C -0.296 175.209 175.510 -0.008 0.000 1.101 167 N CA 0.228 53.312 53.050 0.057 0.000 0.881 167 N CB 0.208 38.732 38.487 0.062 0.000 0.969 167 N HN 0.086 nan 8.380 nan 0.000 0.459 168 T N 1.769 116.295 114.554 -0.047 0.000 2.834 168 T HA 0.131 4.481 4.350 0.000 0.000 0.298 168 T C -0.054 174.539 174.700 -0.178 0.000 0.966 168 T CA 0.146 62.184 62.100 -0.104 0.000 1.141 168 T CB 1.116 69.910 68.868 -0.123 0.000 0.905 168 T HN -0.006 nan 8.240 nan 0.000 0.535 169 K N 2.419 122.678 120.400 -0.235 0.000 2.172 169 K HA 0.526 4.846 4.320 0.000 0.000 0.276 169 K C -0.571 175.668 176.600 -0.602 0.000 1.013 169 K CA -0.451 55.603 56.287 -0.388 0.000 0.913 169 K CB 1.175 33.420 32.500 -0.424 0.000 1.055 169 K HN 0.324 nan 8.250 nan 0.000 0.461 170 V N 4.193 123.762 119.914 -0.574 0.000 2.472 170 V HA 0.382 4.502 4.120 0.000 0.000 0.290 170 V C -0.634 175.138 176.094 -0.536 0.000 1.037 170 V CA -0.842 61.098 62.300 -0.600 0.000 0.908 170 V CB 0.637 32.176 31.823 -0.472 0.000 0.985 170 V HN 0.572 nan 8.190 nan 0.000 0.454 171 Y N 1.392 121.632 120.300 -0.100 0.000 2.488 171 Y HA 0.628 5.178 4.550 0.000 0.000 0.325 171 Y C 0.818 176.805 175.900 0.145 0.000 1.204 171 Y CA -0.738 57.388 58.100 0.043 0.000 1.229 171 Y CB 0.816 39.321 38.460 0.076 0.000 1.274 171 Y HN 0.629 nan 8.280 nan 0.000 0.493 172 K N 0.364 120.945 120.400 0.302 0.000 2.355 172 K HA 0.498 4.818 4.320 0.000 0.000 0.270 172 K C -0.865 175.868 176.600 0.222 0.000 1.003 172 K CA -0.404 56.010 56.287 0.211 0.000 0.957 172 K CB -0.081 32.504 32.500 0.142 0.000 0.939 172 K HN 0.515 nan 8.250 nan 0.000 0.482 173 V N 1.952 121.968 119.914 0.170 0.000 2.293 173 V HA 0.467 4.587 4.120 0.000 0.000 0.275 173 V C 0.593 176.717 176.094 0.049 0.000 1.021 173 V CA -0.598 61.767 62.300 0.109 0.000 0.815 173 V CB 0.552 32.420 31.823 0.076 0.000 1.025 173 V HN 0.986 nan 8.190 nan 0.000 0.448 174 E N 3.155 123.377 120.200 0.036 0.000 2.081 174 E HA 0.536 4.886 4.350 0.000 0.000 0.270 174 E C 0.230 176.827 176.600 -0.005 0.000 1.180 174 E CA 0.479 56.889 56.400 0.017 0.000 0.926 174 E CB 0.533 30.243 29.700 0.016 0.000 1.035 174 E HN 0.992 nan 8.360 nan 0.000 0.418 181 S N 0.081 115.758 115.700 -0.038 0.000 2.549 181 S HA 0.859 5.329 4.470 0.000 0.000 0.280 181 S C -0.684 173.918 174.600 0.004 0.000 1.109 181 S CA -0.267 57.922 58.200 -0.019 0.000 0.905 181 S CB 1.770 64.965 63.200 -0.009 0.000 1.081 181 S HN 1.498 nan 8.310 nan 0.000 0.477 182 V N 3.019 122.948 119.914 0.026 0.000 2.472 182 V HA 0.544 4.664 4.120 0.000 0.000 0.290 182 V C 0.066 176.189 176.094 0.048 0.000 1.037 182 V CA -1.043 61.308 62.300 0.085 0.000 0.908 182 V CB 1.610 33.518 31.823 0.143 0.000 0.985 182 V HN 0.896 nan 8.190 nan 0.000 0.454 183 N N 3.316 122.060 118.700 0.074 0.000 2.558 183 N HA 0.262 5.002 4.740 0.000 0.000 0.242 183 N C 0.255 175.751 175.510 -0.025 0.000 0.979 183 N CA -0.453 52.614 53.050 0.028 0.000 0.931 183 N CB 1.077 39.599 38.487 0.057 0.000 1.122 183 N HN 0.623 nan 8.380 nan 0.000 0.508 184 K N 1.803 122.088 120.400 -0.192 0.000 2.546 184 K HA 0.034 4.354 4.320 0.000 0.000 0.198 184 K C 0.064 176.479 176.600 -0.309 0.000 1.028 184 K CA 0.182 56.128 56.287 -0.568 0.000 1.150 184 K CB 0.066 32.214 32.500 -0.586 0.000 0.876 184 K HN 0.546 nan 8.250 nan 0.000 0.508 185 N N -0.774 117.898 118.700 -0.047 0.000 2.194 185 N HA 0.006 4.746 4.740 0.000 0.000 0.231 185 N C -0.490 175.087 175.510 0.113 0.000 1.247 185 N CA -0.084 52.995 53.050 0.049 0.000 0.884 185 N CB 0.368 38.862 38.487 0.011 0.000 1.146 185 N HN 0.041 nan 8.380 nan 0.000 0.516 186 E N 0.389 120.692 120.200 0.171 0.000 2.186 186 E HA 0.526 4.876 4.350 0.000 0.000 0.255 186 E C -1.082 175.650 176.600 0.219 0.000 0.881 186 E CA -0.873 55.620 56.400 0.155 0.000 0.752 186 E CB 1.133 30.897 29.700 0.108 0.000 1.176 186 E HN 0.147 nan 8.360 nan 0.000 0.421 187 V N 4.003 123.993 119.914 0.127 0.000 2.372 187 V HA 0.051 4.171 4.120 0.000 0.000 0.261 187 V C 1.499 177.570 176.094 -0.038 0.000 1.055 187 V CA -0.100 62.185 62.300 -0.025 0.000 0.930 187 V CB 0.827 32.594 31.823 -0.094 0.000 1.031 187 V HN 0.778 nan 8.190 nan 0.000 0.479 188 V N 4.663 124.549 119.914 -0.045 0.000 2.488 188 V HA 0.238 4.358 4.120 0.000 0.000 0.246 188 V C 1.315 177.377 176.094 -0.054 0.000 1.046 188 V CA 2.097 64.387 62.300 -0.018 0.000 1.053 188 V CB 0.026 31.867 31.823 0.032 0.000 0.679 188 V HN 1.038 nan 8.190 nan 0.000 0.458 189 G N -1.217 107.514 108.800 -0.114 0.000 2.435 189 G HA2 0.314 4.274 3.960 0.000 0.000 0.228 189 G HA3 0.314 4.274 3.960 0.000 0.000 0.228 189 G C -1.401 173.397 174.900 -0.170 0.000 1.198 189 G CA -0.612 44.420 45.100 -0.114 0.000 0.948 189 G HN 0.087 nan 8.290 nan 0.000 0.487 190 K N -0.784 119.523 120.400 -0.154 0.000 2.349 190 K HA 0.658 4.978 4.320 0.000 0.000 0.243 190 K C -1.160 175.314 176.600 -0.209 0.000 1.058 190 K CA -0.975 55.202 56.287 -0.183 0.000 0.871 190 K CB 1.991 34.410 32.500 -0.134 0.000 1.337 190 K HN 0.208 nan 8.250 nan 0.000 0.469 191 L N 3.024 124.104 121.223 -0.238 0.000 2.456 191 L HA 0.113 4.453 4.340 0.000 0.000 0.272 191 L C -1.907 174.829 176.870 -0.224 0.000 1.189 191 L CA -1.472 53.221 54.840 -0.246 0.000 0.846 191 L CB -0.291 41.610 42.059 -0.264 0.000 1.111 191 L HN 0.405 nan 8.230 nan 0.000 0.475 192 P HA 0.106 nan 4.420 nan 0.000 0.249 192 P C -0.843 176.338 177.300 -0.199 0.000 1.737 192 P CA 0.063 63.071 63.100 -0.153 0.000 1.128 192 P CB -0.203 31.436 31.700 -0.101 0.000 1.942 193 L N 2.978 124.043 121.223 -0.263 0.000 2.295 193 L HA 0.317 4.657 4.340 0.000 0.000 0.285 193 L C 1.597 178.320 176.870 -0.245 0.000 1.035 193 L CA -0.621 54.020 54.840 -0.332 0.000 0.806 193 L CB 1.030 42.697 42.059 -0.653 0.000 1.214 193 L HN 0.065 nan 8.230 nan 0.000 0.426 194 N N 1.787 120.281 118.700 -0.343 0.000 2.251 194 N HA 0.013 4.753 4.740 0.000 0.000 0.181 194 N C -0.753 174.600 175.510 -0.262 0.000 1.019 194 N CA 1.002 53.794 53.050 -0.432 0.000 0.862 194 N CB 0.357 38.341 38.487 -0.839 0.000 0.992 194 N HN 0.545 nan 8.380 nan 0.000 0.429 195 Y N -2.259 118.125 120.300 0.140 0.000 2.662 195 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 195 Y C -2.972 173.082 175.900 0.256 0.000 1.185 195 Y CA -2.595 55.620 58.100 0.192 0.000 1.074 195 Y CB 0.056 38.577 38.460 0.101 0.000 1.330 195 Y HN -0.190 nan 8.280 nan 0.000 0.458 196 P HA 0.417 nan 4.420 nan 0.000 0.274 196 P C -0.930 176.533 177.300 0.271 0.000 1.256 196 P CA -0.256 63.025 63.100 0.302 0.000 0.795 196 P CB 2.176 33.897 31.700 0.035 0.000 1.038 197 V N 0.460 120.493 119.914 0.198 0.000 2.925 197 V HA 0.435 4.555 4.120 0.000 0.000 0.311 197 V C 0.023 176.179 176.094 0.104 0.000 1.104 197 V CA -0.733 61.660 62.300 0.155 0.000 0.954 197 V CB 2.437 34.361 31.823 0.168 0.000 1.022 197 V HN 0.511 nan 8.190 nan 0.000 0.427 198 V N 0.812 120.790 119.914 0.106 0.000 2.823 198 V HA 0.825 4.945 4.120 0.000 0.000 0.312 198 V C -0.393 175.782 176.094 0.135 0.000 1.072 198 V CA -0.468 61.887 62.300 0.091 0.000 0.937 198 V CB 2.041 33.896 31.823 0.052 0.000 1.013 198 V HN 0.786 nan 8.190 nan 0.000 0.430 199 T N 4.507 119.132 114.554 0.118 0.000 2.797 199 T HA 0.755 5.105 4.350 0.000 0.000 0.279 199 T C -0.642 174.188 174.700 0.218 0.000 0.991 199 T CA -0.006 62.180 62.100 0.143 0.000 0.979 199 T CB 1.212 70.130 68.868 0.084 0.000 0.943 199 T HN 0.575 nan 8.240 nan 0.000 0.444 200 I N 2.537 123.289 120.570 0.304 0.000 2.362 200 I HA 0.331 4.501 4.170 0.000 0.000 0.289 200 I C 0.216 176.515 176.117 0.303 0.000 0.994 200 I CA -0.065 61.460 61.300 0.375 0.000 1.158 200 I CB 1.830 40.084 38.000 0.425 0.000 1.315 200 I HN 0.511 nan 8.210 nan 0.000 0.451 201 S N 4.979 120.803 115.700 0.206 0.000 2.480 201 S HA 0.652 5.122 4.470 0.000 0.000 0.286 201 S C -0.410 174.240 174.600 0.083 0.000 1.180 201 S CA -0.604 57.665 58.200 0.115 0.000 1.075 201 S CB 1.316 64.549 63.200 0.056 0.000 0.996 201 S HN 0.289 nan 8.310 nan 0.000 0.487 202 V N 2.814 122.800 119.914 0.119 0.000 2.444 202 V HA 0.684 4.804 4.120 0.000 0.000 0.294 202 V C 0.068 176.205 176.094 0.072 0.000 1.022 202 V CA -0.787 61.572 62.300 0.098 0.000 0.850 202 V CB 1.335 33.266 31.823 0.180 0.000 0.992 202 V HN 0.958 nan 8.190 nan 0.000 0.426 203 A N 4.145 126.991 122.820 0.042 0.000 2.301 203 A HA 0.769 5.089 4.320 0.000 0.000 0.312 203 A C -0.215 177.413 177.584 0.073 0.000 1.182 203 A CA -0.654 51.416 52.037 0.055 0.000 0.826 203 A CB 0.956 19.990 19.000 0.056 0.000 1.134 203 A HN 0.770 nan 8.150 nan 0.000 0.501 204 K N 2.220 122.668 120.400 0.080 0.000 2.267 204 K HA 0.492 4.812 4.320 0.000 0.000 0.282 204 K C -1.398 175.277 176.600 0.125 0.000 1.078 204 K CA 0.066 56.409 56.287 0.092 0.000 0.903 204 K CB 0.560 33.100 32.500 0.067 0.000 1.111 204 K HN 0.328 nan 8.250 nan 0.000 0.475 205 V N 5.375 125.408 119.914 0.198 0.000 2.407 205 V HA 0.247 4.367 4.120 0.000 0.000 0.291 205 V C 0.296 176.564 176.094 0.289 0.000 1.018 205 V CA -0.580 61.872 62.300 0.253 0.000 0.842 205 V CB 0.853 32.918 31.823 0.403 0.000 0.996 205 V HN 1.101 nan 8.190 nan 0.000 0.426 206 D N 3.437 123.941 120.400 0.174 0.000 3.996 206 D HA -0.285 4.355 4.640 0.000 0.000 0.140 206 D C 1.369 177.691 176.300 0.038 0.000 0.829 206 D CA 2.315 56.391 54.000 0.127 0.000 1.111 206 D CB -0.231 40.703 40.800 0.224 0.000 0.516 206 D HN 0.792 nan 8.370 nan 0.000 0.517 207 K N -0.125 120.208 120.400 -0.113 0.000 2.440 207 K HA 0.207 4.527 4.320 0.000 0.000 0.206 207 K C -0.303 176.056 176.600 -0.402 0.000 1.025 207 K CA -0.181 55.932 56.287 -0.289 0.000 1.135 207 K CB 0.238 32.506 32.500 -0.386 0.000 0.856 207 K HN 0.375 nan 8.250 nan 0.000 0.502 208 Y N 0.974 121.328 120.300 0.091 0.000 2.487 208 Y HA 0.452 5.002 4.550 0.000 0.000 0.337 208 Y C -0.141 175.770 175.900 0.018 0.000 1.076 208 Y CA -1.268 56.867 58.100 0.059 0.000 1.115 208 Y CB 1.618 40.147 38.460 0.115 0.000 1.235 208 Y HN -0.152 nan 8.280 nan 0.000 0.468 209 L N 2.971 124.266 121.223 0.120 0.000 2.322 209 L HA 0.693 5.033 4.340 0.000 0.000 0.281 209 L C -1.055 175.785 176.870 -0.049 0.000 1.014 209 L CA -0.937 53.929 54.840 0.042 0.000 0.815 209 L CB 1.540 43.619 42.059 0.034 0.000 1.247 209 L HN 0.342 nan 8.230 nan 0.000 0.421 210 V N 3.863 123.735 119.914 -0.069 0.000 2.577 210 V HA 0.359 4.479 4.120 0.000 0.000 0.303 210 V C -0.078 175.949 176.094 -0.111 0.000 1.042 210 V CA -0.640 61.562 62.300 -0.163 0.000 0.872 210 V CB 2.665 34.337 31.823 -0.251 0.000 0.998 210 V HN 0.399 nan 8.190 nan 0.000 0.423 211 V N 4.057 123.880 119.914 -0.151 0.000 2.583 211 V HA 0.295 4.415 4.120 0.000 0.000 0.287 211 V C 0.438 176.336 176.094 -0.327 0.000 1.051 211 V CA 0.052 62.233 62.300 -0.200 0.000 1.010 211 V CB 1.131 32.832 31.823 -0.204 0.000 0.988 211 V HN 1.141 nan 8.190 nan 0.000 0.478 212 D N 3.795 123.957 120.400 -0.396 0.000 3.082 212 D HA -0.119 4.521 4.640 0.000 0.000 0.234 212 D C -2.304 173.880 176.300 -0.194 0.000 1.159 212 D CA -0.035 53.707 54.000 -0.429 0.000 0.875 212 D CB -0.058 40.171 40.800 -0.951 0.000 0.946 212 D HN 0.407 nan 8.370 nan 0.000 0.411 213 P HA 0.143 nan 4.420 nan 0.000 0.271 213 P C 0.051 177.357 177.300 0.009 0.000 1.216 213 P CA -0.181 62.909 63.100 -0.016 0.000 0.771 213 P CB 0.798 32.513 31.700 0.025 0.000 0.864 214 D N 2.558 122.977 120.400 0.032 0.000 2.440 214 D HA -0.004 4.636 4.640 0.000 0.000 0.269 214 D C 1.292 177.635 176.300 0.072 0.000 1.249 214 D CA -0.483 53.545 54.000 0.046 0.000 1.055 214 D CB -0.231 40.596 40.800 0.044 0.000 1.104 214 D HN 0.060 nan 8.370 nan 0.000 0.561 215 L N -0.073 121.199 121.223 0.082 0.000 2.017 215 L HA -0.122 4.218 4.340 0.000 0.000 0.208 215 L C 1.552 178.460 176.870 0.064 0.000 1.073 215 L CA 1.990 56.888 54.840 0.096 0.000 0.745 215 L CB -1.014 41.102 42.059 0.095 0.000 0.894 215 L HN 0.368 nan 8.230 nan 0.000 0.432 216 D N -0.630 119.800 120.400 0.049 0.000 2.117 216 D HA -0.173 4.467 4.640 0.000 0.000 0.197 216 D C 2.145 178.470 176.300 0.041 0.000 0.987 216 D CA 1.225 55.244 54.000 0.031 0.000 0.829 216 D CB 0.018 40.829 40.800 0.018 0.000 0.961 216 D HN 0.442 nan 8.370 nan 0.000 0.460 217 E N 0.577 120.818 120.200 0.069 0.000 2.085 217 E HA -0.171 4.179 4.350 0.000 0.000 0.194 217 E C 1.992 178.644 176.600 0.087 0.000 0.994 217 E CA 0.873 57.335 56.400 0.104 0.000 0.801 217 E CB -0.017 29.772 29.700 0.149 0.000 0.743 217 E HN 0.382 nan 8.360 nan 0.000 0.453 218 E N 0.156 120.402 120.200 0.076 0.000 2.153 218 E HA -0.150 4.200 4.350 0.000 0.000 0.194 218 E C 2.108 178.740 176.600 0.052 0.000 0.988 218 E CA 1.311 57.754 56.400 0.071 0.000 0.811 218 E CB 0.003 29.758 29.700 0.092 0.000 0.746 218 E HN 0.227 nan 8.360 nan 0.000 0.466 219 S N 0.629 116.352 115.700 0.039 0.000 2.522 219 S HA -0.057 4.413 4.470 0.000 0.000 0.227 219 S C 1.934 176.544 174.600 0.016 0.000 0.986 219 S CA 0.579 58.790 58.200 0.019 0.000 0.929 219 S CB -0.423 62.780 63.200 0.005 0.000 0.769 219 S HN 0.419 nan 8.310 nan 0.000 0.529 220 I N -1.140 119.445 120.570 0.025 0.000 4.139 220 I HA 0.383 4.553 4.170 0.000 0.000 0.335 220 I C 0.764 176.907 176.117 0.043 0.000 1.327 220 I CA -0.815 60.496 61.300 0.020 0.000 1.112 220 I CB -0.134 37.864 38.000 -0.004 0.000 1.058 220 I HN 0.204 nan 8.210 nan 0.000 0.396 221 M N 0.672 120.308 119.600 0.060 0.000 2.232 221 M HA 0.225 4.705 4.480 0.000 0.000 0.321 221 M C 0.045 176.377 176.300 0.054 0.000 1.101 221 M CA 0.470 55.815 55.300 0.075 0.000 1.181 221 M CB 0.589 33.236 32.600 0.078 0.000 1.432 221 M HN -0.091 nan 8.290 nan 0.000 0.457 222 D N 1.567 122.001 120.400 0.056 0.000 2.120 222 D HA 0.280 4.920 4.640 0.000 0.000 0.202 222 D C 0.363 176.683 176.300 0.032 0.000 0.972 222 D CA 1.567 55.591 54.000 0.039 0.000 0.837 222 D CB 0.189 41.012 40.800 0.039 0.000 0.989 222 D HN 0.742 nan 8.370 nan 0.000 0.469 223 A N -0.557 122.285 122.820 0.037 0.000 2.601 223 A HA 0.560 4.880 4.320 0.000 0.000 0.291 223 A C -1.371 176.232 177.584 0.031 0.000 1.075 223 A CA -0.817 51.236 52.037 0.027 0.000 0.671 223 A CB 1.527 20.537 19.000 0.017 0.000 1.277 223 A HN 0.044 nan 8.150 nan 0.000 0.417 224 K N 0.148 120.559 120.400 0.018 0.000 2.443 224 K HA 0.883 5.203 4.320 0.000 0.000 0.251 224 K C -1.522 175.065 176.600 -0.021 0.000 0.972 224 K CA -0.654 55.643 56.287 0.016 0.000 0.833 224 K CB 2.297 34.811 32.500 0.022 0.000 1.317 224 K HN 0.866 nan 8.250 nan 0.000 0.441 225 I N 1.192 121.742 120.570 -0.033 0.000 2.569 225 I HA 0.304 4.474 4.170 0.000 0.000 0.290 225 I C -1.574 174.407 176.117 -0.226 0.000 1.088 225 I CA -0.428 60.772 61.300 -0.166 0.000 1.047 225 I CB 2.369 40.262 38.000 -0.177 0.000 1.237 225 I HN 0.803 nan 8.210 nan 0.000 0.421 226 S N 6.871 122.361 115.700 -0.350 0.000 2.478 226 S HA 0.634 5.104 4.470 0.000 0.000 0.312 226 S C -0.944 173.401 174.600 -0.425 0.000 1.094 226 S CA -0.378 57.690 58.200 -0.220 0.000 1.081 226 S CB 0.966 64.111 63.200 -0.092 0.000 1.007 226 S HN 0.374 nan 8.310 nan 0.000 0.475 227 F N 1.144 121.086 119.950 -0.015 0.000 2.469 227 F HA 0.530 5.057 4.527 0.000 0.000 0.332 227 F C 0.729 176.402 175.800 -0.212 0.000 1.103 227 F CA -0.626 57.277 58.000 -0.162 0.000 0.979 227 F CB 1.771 40.668 39.000 -0.172 0.000 1.137 227 F HN 0.352 nan 8.300 nan 0.000 0.463 228 S N 2.209 117.798 115.700 -0.184 0.000 2.454 228 S HA 0.635 5.105 4.470 0.000 0.000 0.306 228 S C -1.378 173.037 174.600 -0.309 0.000 1.100 228 S CA -0.588 57.536 58.200 -0.127 0.000 1.087 228 S CB 0.589 63.757 63.200 -0.054 0.000 1.019 228 S HN 0.420 nan 8.310 nan 0.000 0.480 229 Y N 0.736 121.075 120.300 0.065 0.000 2.536 229 Y HA 0.495 5.045 4.550 0.000 0.000 0.347 229 Y C 1.004 176.890 175.900 -0.023 0.000 1.000 229 Y CA -0.973 57.138 58.100 0.018 0.000 1.051 229 Y CB 1.544 40.007 38.460 0.004 0.000 1.259 229 Y HN 0.622 nan 8.280 nan 0.000 0.468 230 T N -1.638 112.960 114.554 0.073 0.000 2.902 230 T HA 0.290 4.640 4.350 0.000 0.000 0.280 230 T C -2.214 172.411 174.700 -0.125 0.000 0.992 230 T CA -2.176 59.836 62.100 -0.146 0.000 1.015 230 T CB 1.607 70.217 68.868 -0.430 0.000 1.044 230 T HN 0.292 nan 8.240 nan 0.000 0.520 231 P HA -0.122 nan 4.420 nan 0.000 0.216 231 P C 1.124 178.358 177.300 -0.109 0.000 1.150 231 P CA 1.189 64.219 63.100 -0.117 0.000 0.843 231 P CB -0.073 31.570 31.700 -0.095 0.000 0.787 232 D N -0.833 119.480 120.400 -0.145 0.000 2.338 232 D HA -0.039 4.601 4.640 0.000 0.000 0.239 232 D C 0.218 176.482 176.300 -0.060 0.000 1.095 232 D CA 0.063 54.008 54.000 -0.093 0.000 0.888 232 D CB -0.309 40.436 40.800 -0.091 0.000 0.899 232 D HN -0.048 nan 8.370 nan 0.000 0.525 233 L N -0.308 120.890 121.223 -0.041 0.000 3.898 233 L HA -0.200 4.140 4.340 0.000 0.000 0.407 233 L C 0.093 177.043 176.870 0.132 0.000 1.207 233 L CA 0.455 55.309 54.840 0.024 0.000 0.931 233 L CB -2.340 39.671 42.059 -0.079 0.000 2.014 233 L HN 0.226 nan 8.230 nan 0.000 0.858 234 K N 0.225 120.681 120.400 0.093 0.000 2.205 234 K HA 0.521 4.841 4.320 0.000 0.000 0.279 234 K C 0.467 177.128 176.600 0.102 0.000 1.027 234 K CA -0.692 55.643 56.287 0.081 0.000 0.932 234 K CB 0.621 33.127 32.500 0.011 0.000 1.032 234 K HN 0.222 nan 8.250 nan 0.000 0.466 235 I N 4.256 124.856 120.570 0.050 0.000 2.533 235 I HA -0.055 4.115 4.170 0.000 0.000 0.284 235 I C 0.702 176.777 176.117 -0.070 0.000 1.109 235 I CA -0.053 61.182 61.300 -0.109 0.000 1.412 235 I CB 1.071 39.034 38.000 -0.061 0.000 1.396 235 I HN 0.456 nan 8.210 nan 0.000 0.543 236 V N 5.044 124.895 119.914 -0.106 0.000 3.398 236 V HA 0.430 4.550 4.120 0.000 0.000 0.298 236 V C 0.483 176.551 176.094 -0.044 0.000 1.496 236 V CA 0.353 62.629 62.300 -0.040 0.000 1.044 236 V CB 0.758 32.580 31.823 -0.001 0.000 0.880 236 V HN 0.953 nan 8.190 nan 0.000 0.443 237 G N 0.242 108.994 108.800 -0.080 0.000 2.596 237 G HA2 0.586 4.546 3.960 0.000 0.000 0.296 237 G HA3 0.586 4.546 3.960 0.000 0.000 0.296 237 G C -1.710 173.117 174.900 -0.123 0.000 1.513 237 G CA -0.442 44.612 45.100 -0.077 0.000 0.851 237 G HN 0.010 nan 8.290 nan 0.000 0.548 238 I N 0.328 120.814 120.570 -0.140 0.000 2.619 238 I HA 0.547 4.717 4.170 0.000 0.000 0.292 238 I C -0.732 175.255 176.117 -0.217 0.000 1.100 238 I CA -0.842 60.302 61.300 -0.261 0.000 1.043 238 I CB 2.680 40.527 38.000 -0.255 0.000 1.239 238 I HN 0.462 nan 8.210 nan 0.000 0.420 239 Q N 5.739 125.382 119.800 -0.262 0.000 2.294 239 Q HA 0.325 4.665 4.340 0.000 0.000 0.264 239 Q C -1.153 174.736 176.000 -0.184 0.000 0.992 239 Q CA -0.673 55.027 55.803 -0.173 0.000 0.747 239 Q CB 1.827 30.497 28.738 -0.114 0.000 1.262 239 Q HN 0.510 nan 8.270 nan 0.000 0.452 240 K N 2.051 122.365 120.400 -0.142 0.000 2.218 240 K HA 0.570 4.890 4.320 0.000 0.000 0.276 240 K C -0.923 175.639 176.600 -0.064 0.000 1.022 240 K CA -0.060 56.164 56.287 -0.105 0.000 0.946 240 K CB 1.019 33.475 32.500 -0.075 0.000 1.000 240 K HN 0.604 nan 8.250 nan 0.000 0.468 241 S N 0.763 116.437 115.700 -0.043 0.000 2.569 241 S HA 0.797 5.267 4.470 0.000 0.000 0.280 241 S C -1.326 173.271 174.600 -0.005 0.000 1.111 241 S CA 0.230 58.418 58.200 -0.020 0.000 0.887 241 S CB 1.647 64.839 63.200 -0.014 0.000 1.095 241 S HN 1.069 nan 8.310 nan 0.000 0.476 242 G N 2.244 111.045 108.800 0.002 0.000 2.539 242 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 242 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 242 G C -0.157 174.747 174.900 0.006 0.000 1.258 242 G CA -0.468 44.637 45.100 0.009 0.000 0.846 242 G HN 0.665 nan 8.290 nan 0.000 0.647 243 K N -0.034 120.371 120.400 0.007 0.000 2.360 243 K HA 0.098 4.418 4.320 0.000 0.000 0.201 243 K C 1.603 178.207 176.600 0.005 0.000 1.046 243 K CA 1.108 57.398 56.287 0.005 0.000 0.945 243 K CB 0.087 32.589 32.500 0.004 0.000 0.750 243 K HN 0.804 nan 8.250 nan 0.000 0.464 244 G N 0.407 109.212 108.800 0.009 0.000 2.667 244 G HA2 0.356 4.316 3.960 0.000 0.000 0.310 244 G HA3 0.356 4.316 3.960 0.000 0.000 0.310 244 G C -0.564 174.341 174.900 0.009 0.000 1.259 244 G CA -0.597 44.509 45.100 0.010 0.000 1.019 244 G HN 0.150 nan 8.290 nan 0.000 0.496 245 S N -1.559 114.146 115.700 0.010 0.000 2.768 245 S HA 0.843 5.313 4.470 0.000 0.000 0.300 245 S C -0.313 174.296 174.600 0.014 0.000 1.122 245 S CA -0.674 57.531 58.200 0.009 0.000 0.995 245 S CB 1.795 64.998 63.200 0.006 0.000 1.195 245 S HN 0.644 nan 8.310 nan 0.000 0.547 246 M N 1.688 121.297 119.600 0.014 0.000 2.413 246 M HA 0.364 4.844 4.480 0.000 0.000 0.287 246 M C -0.608 175.704 176.300 0.019 0.000 1.186 246 M CA -0.399 54.913 55.300 0.021 0.000 0.927 246 M CB 2.418 35.034 32.600 0.028 0.000 1.715 246 M HN 1.076 nan 8.290 nan 0.000 0.478 247 S N 2.559 118.271 115.700 0.019 0.000 2.645 247 S HA 0.412 4.882 4.470 0.000 0.000 0.266 247 S C 0.972 175.586 174.600 0.023 0.000 1.258 247 S CA -0.695 57.515 58.200 0.015 0.000 0.990 247 S CB 0.713 63.917 63.200 0.008 0.000 0.967 247 S HN 0.787 nan 8.310 nan 0.000 0.556 248 L N 0.736 121.971 121.223 0.020 0.000 1.989 248 L HA -0.186 4.154 4.340 0.000 0.000 0.211 248 L C 3.044 179.932 176.870 0.029 0.000 1.071 248 L CA 1.762 56.617 54.840 0.025 0.000 0.749 248 L CB -0.722 41.348 42.059 0.018 0.000 0.890 248 L HN 0.768 nan 8.230 nan 0.000 0.431 249 Q N -0.533 119.279 119.800 0.019 0.000 2.224 249 Q HA -0.177 4.163 4.340 0.000 0.000 0.203 249 Q C 1.778 177.791 176.000 0.022 0.000 0.970 249 Q CA 1.016 56.829 55.803 0.016 0.000 0.865 249 Q CB -0.013 28.728 28.738 0.005 0.000 0.922 249 Q HN 0.466 nan 8.270 nan 0.000 0.445 250 D N 0.710 121.126 120.400 0.027 0.000 2.104 250 D HA -0.154 4.486 4.640 0.000 0.000 0.194 250 D C 1.766 178.108 176.300 0.069 0.000 0.994 250 D CA 1.085 55.108 54.000 0.038 0.000 0.830 250 D CB -0.090 40.733 40.800 0.037 0.000 0.959 250 D HN 0.258 nan 8.370 nan 0.000 0.452 251 I N 0.894 121.516 120.570 0.087 0.000 2.252 251 I HA -0.223 3.947 4.170 0.000 0.000 0.245 251 I C 2.206 178.401 176.117 0.130 0.000 1.102 251 I CA 0.890 62.281 61.300 0.152 0.000 1.385 251 I CB -0.111 37.972 38.000 0.138 0.000 1.064 251 I HN -0.081 nan 8.210 nan 0.000 0.414 252 D N 0.833 121.273 120.400 0.067 0.000 2.106 252 D HA -0.244 4.396 4.640 0.000 0.000 0.191 252 D C 2.174 178.470 176.300 -0.007 0.000 0.997 252 D CA 1.771 55.787 54.000 0.026 0.000 0.834 252 D CB -0.061 40.749 40.800 0.017 0.000 0.956 252 D HN 0.372 nan 8.370 nan 0.000 0.448 253 Q N -0.252 119.550 119.800 0.003 0.000 2.119 253 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 253 Q C 2.253 178.237 176.000 -0.027 0.000 0.972 253 Q CA 1.351 57.145 55.803 -0.014 0.000 0.847 253 Q CB -0.138 28.599 28.738 -0.001 0.000 0.903 253 Q HN 0.312 nan 8.270 nan 0.000 0.433 254 A N 1.419 124.249 122.820 0.017 0.000 1.908 254 A HA -0.276 4.044 4.320 0.000 0.000 0.218 254 A C 1.959 179.438 177.584 -0.173 0.000 1.181 254 A CA 1.924 53.992 52.037 0.052 0.000 0.627 254 A CB -0.533 18.614 19.000 0.245 0.000 0.818 254 A HN 0.448 nan 8.150 nan 0.000 0.445 255 E N 0.510 120.468 120.200 -0.403 0.000 2.072 255 E HA -0.173 4.177 4.350 0.000 0.000 0.190 255 E C 1.734 178.104 176.600 -0.382 0.000 0.982 255 E CA 1.607 57.475 56.400 -0.887 0.000 0.803 255 E CB -0.550 28.683 29.700 -0.778 0.000 0.755 255 E HN 0.516 nan 8.360 nan 0.000 0.453 256 N N 0.007 118.583 118.700 -0.207 0.000 2.037 256 N HA -0.159 4.581 4.740 0.000 0.000 0.196 256 N C 1.729 177.160 175.510 -0.132 0.000 1.034 256 N CA 2.511 55.479 53.050 -0.136 0.000 0.861 256 N CB -0.643 37.793 38.487 -0.085 0.000 1.039 256 N HN 0.367 nan 8.380 nan 0.000 0.427 257 T N 1.344 115.835 114.554 -0.105 0.000 2.684 257 T HA -0.096 4.254 4.350 0.000 0.000 0.267 257 T C 2.020 176.678 174.700 -0.071 0.000 1.036 257 T CA 1.537 63.596 62.100 -0.070 0.000 1.148 257 T CB -0.484 68.363 68.868 -0.035 0.000 0.863 257 T HN 0.375 nan 8.240 nan 0.000 0.436 258 A N 1.633 124.402 122.820 -0.084 0.000 1.908 258 A HA -0.177 4.143 4.320 0.000 0.000 0.218 258 A C 2.318 179.830 177.584 -0.120 0.000 1.181 258 A CA 2.108 54.154 52.037 0.014 0.000 0.627 258 A CB -0.655 18.382 19.000 0.061 0.000 0.818 258 A HN 0.444 nan 8.150 nan 0.000 0.445 259 R N 0.195 120.506 120.500 -0.316 0.000 2.075 259 R HA -0.124 4.216 4.340 0.000 0.000 0.232 259 R C 2.416 178.488 176.300 -0.380 0.000 1.126 259 R CA 1.983 57.700 56.100 -0.637 0.000 0.963 259 R CB -0.292 29.727 30.300 -0.468 0.000 0.858 259 R HN 0.648 nan 8.270 nan 0.000 0.435 260 S N -1.344 114.229 115.700 -0.212 0.000 2.481 260 S HA -0.039 4.431 4.470 0.000 0.000 0.231 260 S C 1.638 176.181 174.600 -0.095 0.000 0.996 260 S CA 1.190 59.307 58.200 -0.139 0.000 0.942 260 S CB 0.049 63.192 63.200 -0.095 0.000 0.768 260 S HN 0.304 nan 8.310 nan 0.000 0.520 261 T N 2.554 117.068 114.554 -0.067 0.000 2.851 261 T HA 0.214 4.564 4.350 0.000 0.000 0.262 261 T C 2.279 176.968 174.700 -0.018 0.000 1.043 261 T CA 1.041 63.152 62.100 0.018 0.000 1.140 261 T CB -0.774 68.172 68.868 0.130 0.000 0.872 261 T HN 0.590 nan 8.240 nan 0.000 0.446 262 A N 1.503 124.267 122.820 -0.094 0.000 1.927 262 A HA -0.148 4.172 4.320 0.000 0.000 0.220 262 A C 2.554 180.066 177.584 -0.121 0.000 1.185 262 A CA 1.889 53.852 52.037 -0.123 0.000 0.639 262 A CB -1.281 17.513 19.000 -0.344 0.000 0.820 262 A HN 0.368 nan 8.150 nan 0.000 0.451 263 V N -0.064 119.766 119.914 -0.140 0.000 2.255 263 V HA -0.330 3.790 4.120 0.000 0.000 0.247 263 V C 2.435 178.482 176.094 -0.078 0.000 1.051 263 V CA 2.538 64.774 62.300 -0.107 0.000 1.018 263 V CB -0.847 30.914 31.823 -0.104 0.000 0.641 263 V HN 0.590 nan 8.190 nan 0.000 0.445 264 K N -0.182 120.178 120.400 -0.066 0.000 2.026 264 K HA -0.173 4.147 4.320 0.000 0.000 0.208 264 K C 2.115 178.670 176.600 -0.074 0.000 1.048 264 K CA 1.510 57.765 56.287 -0.054 0.000 0.929 264 K CB -0.458 32.026 32.500 -0.027 0.000 0.713 264 K HN 0.256 nan 8.250 nan 0.000 0.439 265 L N 1.303 122.460 121.223 -0.108 0.000 2.093 265 L HA -0.109 4.231 4.340 0.000 0.000 0.208 265 L C 1.877 178.679 176.870 -0.115 0.000 1.085 265 L CA 1.417 56.152 54.840 -0.176 0.000 0.755 265 L CB -0.251 41.624 42.059 -0.306 0.000 0.904 265 L HN 0.139 nan 8.230 nan 0.000 0.435 266 L N -0.802 120.371 121.223 -0.084 0.000 2.046 266 L HA -0.230 4.110 4.340 0.000 0.000 0.208 266 L C 2.515 179.350 176.870 -0.059 0.000 1.077 266 L CA 1.500 56.304 54.840 -0.061 0.000 0.747 266 L CB -0.538 41.491 42.059 -0.050 0.000 0.896 266 L HN 0.338 nan 8.230 nan 0.000 0.432 267 E N -0.353 119.811 120.200 -0.059 0.000 2.077 267 E HA -0.280 4.070 4.350 0.000 0.000 0.193 267 E C 2.087 178.655 176.600 -0.054 0.000 0.989 267 E CA 1.299 57.666 56.400 -0.055 0.000 0.800 267 E CB -0.055 29.614 29.700 -0.052 0.000 0.746 267 E HN 0.470 nan 8.360 nan 0.000 0.452 268 E N 0.543 120.715 120.200 -0.045 0.000 2.072 268 E HA -0.186 4.164 4.350 0.000 0.000 0.191 268 E C 2.155 178.790 176.600 0.058 0.000 0.985 268 E CA 0.407 56.797 56.400 -0.018 0.000 0.801 268 E CB 0.050 29.750 29.700 -0.000 0.000 0.750 268 E HN 0.061 nan 8.360 nan 0.000 0.452 269 L N 1.583 122.822 121.223 0.026 0.000 2.042 269 L HA -0.202 4.138 4.340 0.000 0.000 0.210 269 L C 1.902 178.767 176.870 -0.009 0.000 1.076 269 L CA 1.905 56.761 54.840 0.027 0.000 0.749 269 L CB -0.245 41.787 42.059 -0.045 0.000 0.893 269 L HN -0.051 nan 8.230 nan 0.000 0.432 270 K N -0.638 119.727 120.400 -0.059 0.000 2.057 270 K HA -0.174 4.146 4.320 0.000 0.000 0.206 270 K C 2.151 178.703 176.600 -0.079 0.000 1.050 270 K CA 1.513 57.743 56.287 -0.095 0.000 0.935 270 K CB -0.148 32.300 32.500 -0.087 0.000 0.715 270 K HN 0.273 nan 8.250 nan 0.000 0.439 271 K N -0.022 120.326 120.400 -0.087 0.000 2.074 271 K HA -0.208 4.112 4.320 0.000 0.000 0.209 271 K C 1.990 178.501 176.600 -0.149 0.000 1.048 271 K CA 1.783 57.989 56.287 -0.135 0.000 0.926 271 K CB -0.198 32.183 32.500 -0.198 0.000 0.713 271 K HN 0.298 nan 8.250 nan 0.000 0.444 272 H N -0.026 119.008 119.070 -0.061 0.000 2.389 272 H HA -0.016 4.540 4.556 0.000 0.000 0.299 272 H C 1.690 176.987 175.328 -0.053 0.000 1.081 272 H CA 1.212 57.230 56.048 -0.050 0.000 1.345 272 H CB 0.119 29.851 29.762 -0.051 0.000 1.393 272 H HN 0.053 nan 8.280 nan 0.000 0.520 273 L N -0.761 120.480 121.223 0.029 0.000 2.554 273 L HA 0.135 4.475 4.340 0.000 0.000 0.226 273 L C 1.068 177.917 176.870 -0.036 0.000 1.137 273 L CA 0.423 55.241 54.840 -0.036 0.000 0.863 273 L CB -0.027 41.919 42.059 -0.188 0.000 0.985 273 L HN 0.489 nan 8.230 nan 0.000 0.451 274 G N 1.379 110.156 108.800 -0.037 0.000 2.289 274 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 274 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 274 G C 0.379 175.251 174.900 -0.045 0.000 1.089 274 G CA 0.190 45.269 45.100 -0.034 0.000 0.939 274 G HN 0.285 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.526 120.570 -0.073 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 275 I CB 0.000 37.973 38.000 -0.046 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494