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 2aaz_1_F DATA FIRST_RESID 13 DATA SEQUENCE RSNPDHEEYQ YLDLIRRIIN VGEVRPDRTG TGTVALFAPP SFRFSLADNT DATA SEQUENCE LPLLTTKRVF LRGVIAELLW FVSGCTDAKM LSSQGVGIWD GNGSKEFLEK DATA SEQUENCE VGLGHRREGD LGPVYGFQWR HFGAEYTDAD GDYKGKGVDQ LQRVIDTIKN DATA SEQUENCE NPTDRRIILS AWNPKDLPLM ALPPCHMFCQ FFVSLPPADS PGSKPKLSCL DATA SEQUENCE MYQRSCDLGL GVPFNIASYA LLTHMIALIT DTEPHEFILQ MGDAHVYRDH DATA SEQUENCE VEPLKTQLER EPRDFPKLKW ARSKEEIGDI DGFKVEDFVV EGYKPWGKID DATA SEQUENCE MKMSA 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.308 176.300 0.013 0.000 0.893 13 R CA 0.000 56.073 56.100 -0.044 0.000 0.921 13 R CB 0.000 30.146 30.300 -0.256 0.000 0.687 14 S N 1.928 117.669 115.700 0.069 0.000 2.383 14 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 14 S C 0.820 175.468 174.600 0.081 0.000 1.030 14 S CA 1.814 60.055 58.200 0.068 0.000 1.002 14 S CB -0.035 63.213 63.200 0.079 0.000 0.829 14 S HN 0.567 nan 8.310 nan 0.000 0.467 15 N N 0.664 119.449 118.700 0.141 0.000 2.750 15 N HA 0.386 5.126 4.740 -0.000 0.000 0.253 15 N C -2.012 173.644 175.510 0.242 0.000 1.408 15 N CA -2.066 51.083 53.050 0.165 0.000 0.780 15 N CB 1.670 40.267 38.487 0.184 0.000 1.191 15 N HN 0.107 nan 8.380 nan 0.000 0.511 16 P HA -0.085 nan 4.420 nan 0.000 0.221 16 P C -0.135 177.213 177.300 0.079 0.000 1.145 16 P CA 1.094 64.157 63.100 -0.062 0.000 0.795 16 P CB 0.487 32.123 31.700 -0.106 0.000 0.775 17 D N -2.096 118.375 120.400 0.120 0.000 2.340 17 D HA -0.046 4.594 4.640 -0.000 0.000 0.220 17 D C 0.873 177.264 176.300 0.152 0.000 1.039 17 D CA 0.243 54.305 54.000 0.103 0.000 0.866 17 D CB -0.738 40.089 40.800 0.045 0.000 0.913 17 D HN 0.299 nan 8.370 nan 0.000 0.523 18 H N 2.052 121.221 119.070 0.165 0.000 3.070 18 H HA -0.021 4.535 4.556 -0.000 0.000 0.313 18 H C 0.921 176.268 175.328 0.032 0.000 0.997 18 H CA 0.771 56.837 56.048 0.030 0.000 1.438 18 H CB 0.701 30.404 29.762 -0.099 0.000 1.455 18 H HN 0.098 nan 8.280 nan 0.000 0.575 19 E N 3.192 123.424 120.200 0.053 0.000 2.209 19 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 19 E C 1.657 178.458 176.600 0.335 0.000 0.993 19 E CA 1.118 57.633 56.400 0.192 0.000 0.819 19 E CB 0.164 30.076 29.700 0.353 0.000 0.745 19 E HN 0.738 nan 8.360 nan 0.000 0.477 20 E N 0.009 120.489 120.200 0.467 0.000 2.265 20 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 20 E C 1.200 177.827 176.600 0.045 0.000 0.996 20 E CA 0.669 57.216 56.400 0.245 0.000 0.832 20 E CB -0.036 29.612 29.700 -0.087 0.000 0.756 20 E HN 0.432 nan 8.360 nan 0.000 0.491 21 Y N 0.685 121.044 120.300 0.098 0.000 2.403 21 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 21 Y C 2.326 178.201 175.900 -0.042 0.000 1.143 21 Y CA 1.083 59.197 58.100 0.022 0.000 1.257 21 Y CB 0.077 38.541 38.460 0.007 0.000 0.984 21 Y HN 0.151 nan 8.280 nan 0.000 0.550 22 Q N -1.000 118.788 119.800 -0.020 0.000 2.050 22 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 22 Q C 1.881 177.636 176.000 -0.409 0.000 0.980 22 Q CA 2.063 57.669 55.803 -0.329 0.000 0.840 22 Q CB -0.453 27.813 28.738 -0.787 0.000 0.898 22 Q HN 0.659 nan 8.270 nan 0.000 0.424 23 Y N 1.093 121.128 120.300 -0.441 0.000 2.163 23 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 23 Y C 1.824 177.771 175.900 0.078 0.000 1.136 23 Y CA 1.331 59.378 58.100 -0.087 0.000 1.147 23 Y CB -0.104 38.404 38.460 0.079 0.000 0.987 23 Y HN -0.013 nan 8.280 nan 0.000 0.509 24 L N -0.068 121.219 121.223 0.106 0.000 2.046 24 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 24 L C 2.051 178.928 176.870 0.011 0.000 1.077 24 L CA 1.512 56.375 54.840 0.038 0.000 0.747 24 L CB -0.639 41.506 42.059 0.143 0.000 0.896 24 L HN 0.206 nan 8.230 nan 0.000 0.432 25 D N 0.013 120.448 120.400 0.059 0.000 2.144 25 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 25 D C 2.056 178.373 176.300 0.029 0.000 0.984 25 D CA 0.988 55.014 54.000 0.043 0.000 0.834 25 D CB -0.112 40.718 40.800 0.049 0.000 0.955 25 D HN 0.119 nan 8.370 nan 0.000 0.465 26 L N 0.724 121.979 121.223 0.053 0.000 2.056 26 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 26 L C 2.067 178.933 176.870 -0.007 0.000 1.078 26 L CA 1.274 56.160 54.840 0.078 0.000 0.749 26 L CB -0.471 41.736 42.059 0.247 0.000 0.901 26 L HN -0.008 nan 8.230 nan 0.000 0.433 27 I N -0.676 119.840 120.570 -0.091 0.000 2.226 27 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 27 I C 2.740 178.831 176.117 -0.044 0.000 1.100 27 I CA 1.473 62.709 61.300 -0.108 0.000 1.374 27 I CB -0.361 37.516 38.000 -0.204 0.000 1.057 27 I HN 0.321 nan 8.210 nan 0.000 0.413 28 R N 1.079 121.561 120.500 -0.030 0.000 2.081 28 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 28 R C 2.521 178.818 176.300 -0.004 0.000 1.131 28 R CA 1.621 57.715 56.100 -0.010 0.000 0.960 28 R CB -0.236 30.063 30.300 -0.002 0.000 0.856 28 R HN 0.226 nan 8.270 nan 0.000 0.436 29 R N 0.484 120.984 120.500 0.000 0.000 2.073 29 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 29 R C 2.268 178.571 176.300 0.005 0.000 1.134 29 R CA 1.812 57.915 56.100 0.005 0.000 0.952 29 R CB -0.293 30.015 30.300 0.013 0.000 0.850 29 R HN 0.295 nan 8.270 nan 0.000 0.433 30 I N 0.604 121.175 120.570 0.002 0.000 2.226 30 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 30 I C 2.258 178.379 176.117 0.007 0.000 1.100 30 I CA 1.308 62.611 61.300 0.005 0.000 1.374 30 I CB -0.218 37.782 38.000 -0.001 0.000 1.057 30 I HN 0.235 nan 8.210 nan 0.000 0.413 31 I N 0.682 121.255 120.570 0.005 0.000 2.226 31 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 31 I C 2.105 178.227 176.117 0.007 0.000 1.100 31 I CA 1.757 63.062 61.300 0.009 0.000 1.374 31 I CB -0.552 37.454 38.000 0.010 0.000 1.057 31 I HN 0.314 nan 8.210 nan 0.000 0.413 32 N N 0.226 118.928 118.700 0.005 0.000 2.062 32 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 32 N C 1.446 176.959 175.510 0.005 0.000 1.042 32 N CA 1.680 54.732 53.050 0.004 0.000 0.845 32 N CB 0.137 38.624 38.487 0.002 0.000 1.024 32 N HN 0.250 nan 8.380 nan 0.000 0.424 33 V N -2.553 117.364 119.914 0.006 0.000 3.380 33 V HA 0.447 4.567 4.120 -0.000 0.000 0.307 33 V C 0.801 176.901 176.094 0.011 0.000 1.434 33 V CA -0.560 61.744 62.300 0.008 0.000 1.075 33 V CB -0.017 31.811 31.823 0.008 0.000 0.954 33 V HN 0.074 nan 8.190 nan 0.000 0.444 34 G N 0.889 109.695 108.800 0.011 0.000 2.614 34 G HA2 0.301 4.261 3.960 -0.000 0.000 0.239 34 G HA3 0.301 4.261 3.960 -0.000 0.000 0.239 34 G C -0.317 174.589 174.900 0.010 0.000 1.240 34 G CA -0.132 44.977 45.100 0.014 0.000 0.842 34 G HN 0.611 nan 8.290 nan 0.000 0.584 35 E N 0.156 120.363 120.200 0.011 0.000 2.227 35 E HA 0.321 4.671 4.350 -0.000 0.000 0.282 35 E C -0.349 176.246 176.600 -0.007 0.000 1.015 35 E CA -0.712 55.690 56.400 0.003 0.000 0.823 35 E CB 1.199 30.902 29.700 0.005 0.000 1.081 35 E HN 0.138 nan 8.360 nan 0.000 0.396 36 V N 5.811 125.719 119.914 -0.010 0.000 2.479 36 V HA 0.212 4.332 4.120 -0.000 0.000 0.281 36 V C 0.228 176.307 176.094 -0.025 0.000 1.031 36 V CA 0.322 62.612 62.300 -0.017 0.000 1.038 36 V CB 0.290 32.106 31.823 -0.010 0.000 0.981 36 V HN 0.691 nan 8.190 nan 0.000 0.478 37 R N 4.667 125.142 120.500 -0.042 0.000 2.808 37 R HA 0.590 4.930 4.340 -0.000 0.000 0.272 37 R C -2.946 173.320 176.300 -0.056 0.000 0.995 37 R CA -1.863 54.207 56.100 -0.049 0.000 0.917 37 R CB 1.778 32.041 30.300 -0.062 0.000 1.217 37 R HN 0.372 nan 8.270 nan 0.000 0.471 38 P HA 0.209 nan 4.420 nan 0.000 0.278 38 P C -1.324 175.947 177.300 -0.048 0.000 1.258 38 P CA -0.311 62.770 63.100 -0.031 0.000 0.811 38 P CB 0.693 32.383 31.700 -0.018 0.000 1.063 39 D N -1.140 119.244 120.400 -0.028 0.000 2.665 39 D HA 0.131 4.771 4.640 -0.000 0.000 0.287 39 D C 0.573 176.887 176.300 0.022 0.000 1.266 39 D CA -0.735 53.247 54.000 -0.031 0.000 0.830 39 D CB 0.934 41.681 40.800 -0.090 0.000 1.356 39 D HN 0.211 nan 8.370 nan 0.000 0.437 40 R N -0.349 120.176 120.500 0.040 0.000 2.103 40 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 40 R C 1.938 178.295 176.300 0.095 0.000 1.142 40 R CA 2.866 59.010 56.100 0.074 0.000 0.960 40 R CB -0.702 29.658 30.300 0.101 0.000 0.858 40 R HN 0.680 nan 8.270 nan 0.000 0.439 41 T N -3.615 111.011 114.554 0.120 0.000 2.915 41 T HA 0.073 4.423 4.350 -0.000 0.000 0.269 41 T C 1.516 176.268 174.700 0.086 0.000 1.071 41 T CA 1.200 63.370 62.100 0.116 0.000 1.132 41 T CB -0.003 68.940 68.868 0.124 0.000 0.878 41 T HN 0.534 nan 8.240 nan 0.000 0.479 42 G N 0.557 109.405 108.800 0.079 0.000 2.195 42 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.246 42 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.246 42 G C 1.135 176.069 174.900 0.057 0.000 0.984 42 G CA 1.021 46.154 45.100 0.055 0.000 0.633 42 G HN 1.058 nan 8.290 nan 0.000 0.525 43 T N -1.179 113.429 114.554 0.089 0.000 3.014 43 T HA 0.473 4.823 4.350 -0.000 0.000 0.263 43 T C 1.865 176.619 174.700 0.089 0.000 1.078 43 T CA 1.606 63.760 62.100 0.090 0.000 1.135 43 T CB 0.266 69.196 68.868 0.103 0.000 0.895 43 T HN 2.425 nan 8.240 nan 0.000 0.480 44 G N 0.560 109.407 108.800 0.078 0.000 2.705 44 G HA2 0.262 4.222 3.960 -0.000 0.000 0.686 44 G HA3 0.262 4.222 3.960 -0.000 0.000 0.686 44 G C -0.299 174.563 174.900 -0.064 0.000 1.285 44 G CA -0.208 44.892 45.100 0.000 0.000 0.800 44 G HN 1.445 nan 8.290 nan 0.000 0.611 45 T N -3.104 111.364 114.554 -0.144 0.000 2.754 45 T HA 0.843 5.193 4.350 -0.000 0.000 0.296 45 T C -0.840 173.800 174.700 -0.099 0.000 1.205 45 T CA -0.052 61.924 62.100 -0.206 0.000 1.009 45 T CB 1.976 70.588 68.868 -0.427 0.000 1.368 45 T HN 2.233 nan 8.240 nan 0.000 0.509 46 V N 0.353 120.231 119.914 -0.060 0.000 2.540 46 V HA 0.889 5.009 4.120 -0.000 0.000 0.302 46 V C -0.575 175.523 176.094 0.006 0.000 1.035 46 V CA -0.060 62.229 62.300 -0.019 0.000 0.873 46 V CB 0.691 32.514 31.823 -0.001 0.000 0.992 46 V HN 1.595 nan 8.190 nan 0.000 0.428 47 A N 6.451 129.281 122.820 0.017 0.000 2.566 47 A HA 0.950 5.270 4.320 -0.000 0.000 0.292 47 A C -1.799 175.819 177.584 0.056 0.000 1.112 47 A CA -0.728 51.340 52.037 0.053 0.000 0.707 47 A CB 1.922 20.967 19.000 0.075 0.000 1.302 47 A HN 0.892 nan 8.150 nan 0.000 0.409 48 L N 0.544 121.810 121.223 0.073 0.000 2.401 48 L HA 0.566 4.906 4.340 -0.000 0.000 0.266 48 L C -1.313 175.641 176.870 0.141 0.000 0.991 48 L CA -0.465 54.424 54.840 0.082 0.000 0.818 48 L CB 2.173 44.254 42.059 0.036 0.000 1.321 48 L HN 0.765 nan 8.230 nan 0.000 0.413 49 F N 2.929 122.876 119.950 -0.006 0.000 2.421 49 F HA 0.620 5.147 4.527 -0.000 0.000 0.337 49 F C 0.803 176.597 175.800 -0.010 0.000 1.105 49 F CA -0.283 57.715 58.000 -0.003 0.000 1.049 49 F CB 1.518 40.523 39.000 0.008 0.000 1.139 49 F HN 0.673 nan 8.300 nan 0.000 0.479 50 A N 4.757 127.098 122.820 -0.797 0.000 2.466 50 A HA -0.151 4.169 4.320 -0.000 0.000 0.295 50 A C -2.395 175.004 177.584 -0.309 0.000 1.465 50 A CA 0.365 51.999 52.037 -0.672 0.000 0.744 50 A CB -2.630 15.847 19.000 -0.870 0.000 1.098 50 A HN 0.544 nan 8.150 nan 0.000 0.402 51 P HA 0.439 nan 4.420 nan 0.000 0.274 51 P C -2.512 174.701 177.300 -0.144 0.000 1.256 51 P CA -1.430 61.586 63.100 -0.140 0.000 0.795 51 P CB -0.273 31.360 31.700 -0.110 0.000 1.038 52 P HA -0.026 nan 4.420 nan 0.000 0.265 52 P C 0.362 177.611 177.300 -0.086 0.000 1.187 52 P CA 0.464 63.528 63.100 -0.059 0.000 0.766 52 P CB 0.063 31.760 31.700 -0.006 0.000 0.820 53 S N 2.290 117.929 115.700 -0.103 0.000 2.593 53 S HA 0.364 4.834 4.470 -0.000 0.000 0.269 53 S C -0.170 174.443 174.600 0.022 0.000 1.334 53 S CA -0.425 57.684 58.200 -0.151 0.000 1.015 53 S CB 0.045 63.150 63.200 -0.159 0.000 0.912 53 S HN 0.113 nan 8.310 nan 0.000 0.541 54 F N 0.903 120.724 119.950 -0.215 0.000 2.397 54 F HA 0.566 5.093 4.527 0.000 0.000 0.331 54 F C 1.044 176.568 175.800 -0.460 0.000 1.090 54 F CA -1.314 56.493 58.000 -0.321 0.000 1.065 54 F CB 1.266 40.149 39.000 -0.194 0.000 1.184 54 F HN 0.579 nan 8.300 nan 0.000 0.499 55 R N 2.442 122.677 120.500 -0.441 0.000 2.532 55 R HA 0.582 4.922 4.340 -0.000 0.000 0.297 55 R C -1.908 174.051 176.300 -0.567 0.000 0.984 55 R CA -0.648 55.221 56.100 -0.384 0.000 0.884 55 R CB 1.961 32.127 30.300 -0.223 0.000 1.182 55 R HN 0.345 nan 8.270 nan 0.000 0.442 56 F N 0.286 120.247 119.950 0.017 0.000 2.529 56 F HA 0.303 4.830 4.527 -0.000 0.000 0.320 56 F C 0.565 176.390 175.800 0.041 0.000 1.118 56 F CA -0.776 57.271 58.000 0.079 0.000 0.915 56 F CB 2.342 41.433 39.000 0.152 0.000 1.161 56 F HN 0.323 nan 8.300 nan 0.000 0.445 57 S N 3.349 119.165 115.700 0.194 0.000 2.548 57 S HA 0.434 4.904 4.470 -0.000 0.000 0.277 57 S C 0.370 175.036 174.600 0.111 0.000 1.315 57 S CA -0.423 57.820 58.200 0.071 0.000 1.050 57 S CB 0.364 63.593 63.200 0.048 0.000 0.918 57 S HN 0.709 nan 8.310 nan 0.000 0.497 58 L N 3.676 124.935 121.223 0.060 0.000 2.857 58 L HA 0.381 4.721 4.340 -0.000 0.000 0.249 58 L C 1.117 178.055 176.870 0.113 0.000 1.172 58 L CA -0.404 54.485 54.840 0.081 0.000 0.980 58 L CB -0.415 41.614 42.059 -0.049 0.000 1.299 58 L HN 0.695 nan 8.230 nan 0.000 0.535 59 A N -0.215 122.668 122.820 0.104 0.000 2.366 59 A HA 0.179 4.499 4.320 -0.000 0.000 0.249 59 A C 0.530 178.186 177.584 0.119 0.000 1.084 59 A CA -0.043 52.072 52.037 0.130 0.000 0.794 59 A CB 0.067 19.148 19.000 0.136 0.000 1.034 59 A HN 0.518 nan 8.150 nan 0.000 0.491 60 D N 0.112 120.578 120.400 0.108 0.000 2.723 60 D HA -0.213 4.427 4.640 -0.000 0.000 0.236 60 D C 0.160 176.504 176.300 0.073 0.000 1.138 60 D CA 1.451 55.500 54.000 0.081 0.000 0.676 60 D CB -1.687 39.154 40.800 0.067 0.000 1.069 60 D HN 0.826 nan 8.370 nan 0.000 0.430 61 N N -2.152 116.611 118.700 0.104 0.000 2.708 61 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 61 N C -0.490 175.021 175.510 0.003 0.000 1.123 61 N CA 1.535 54.618 53.050 0.055 0.000 0.739 61 N CB -1.310 37.145 38.487 -0.052 0.000 1.113 61 N HN 0.318 nan 8.380 nan 0.000 0.561 62 T N 0.801 115.412 114.554 0.094 0.000 2.901 62 T HA 0.352 4.702 4.350 -0.000 0.000 0.301 62 T C 0.187 174.905 174.700 0.030 0.000 1.012 62 T CA -0.240 61.898 62.100 0.063 0.000 1.135 62 T CB 1.175 70.114 68.868 0.117 0.000 0.936 62 T HN 0.214 nan 8.240 nan 0.000 0.539 63 L N 6.753 127.905 121.223 -0.117 0.000 2.342 63 L HA 0.445 4.785 4.340 -0.000 0.000 0.276 63 L C -2.335 174.218 176.870 -0.528 0.000 0.997 63 L CA -2.359 52.329 54.840 -0.253 0.000 0.838 63 L CB 1.565 43.433 42.059 -0.318 0.000 1.224 63 L HN 0.294 nan 8.230 nan 0.000 0.416 64 P HA 0.049 nan 4.420 nan 0.000 0.235 64 P C -0.624 176.009 177.300 -1.111 0.000 1.765 64 P CA -0.204 61.936 63.100 -1.601 0.000 1.034 64 P CB 0.090 31.029 31.700 -1.268 0.000 1.984 65 L N 3.200 123.966 121.223 -0.761 0.000 2.261 65 L HA 0.210 4.550 4.340 -0.000 0.000 0.289 65 L C 0.261 177.104 176.870 -0.046 0.000 1.059 65 L CA -0.701 53.878 54.840 -0.435 0.000 0.816 65 L CB 0.209 41.923 42.059 -0.575 0.000 1.191 65 L HN 0.088 nan 8.230 nan 0.000 0.431 66 L N 4.428 125.641 121.223 -0.017 0.000 2.593 66 L HA -0.004 4.336 4.340 -0.000 0.000 0.287 66 L C 1.348 178.404 176.870 0.309 0.000 1.243 66 L CA 0.748 55.692 54.840 0.172 0.000 0.890 66 L CB 0.154 42.165 42.059 -0.081 0.000 1.134 66 L HN 0.838 nan 8.230 nan 0.000 0.502 67 T N -4.403 110.317 114.554 0.276 0.000 3.001 67 T HA -0.042 4.308 4.350 -0.000 0.000 0.251 67 T C 1.407 176.238 174.700 0.218 0.000 1.040 67 T CA 0.366 62.592 62.100 0.210 0.000 0.985 67 T CB -0.071 68.871 68.868 0.123 0.000 1.011 67 T HN 0.725 nan 8.240 nan 0.000 0.509 68 T N 0.463 115.123 114.554 0.176 0.000 3.163 68 T HA 0.171 4.521 4.350 -0.000 0.000 0.260 68 T C 0.400 175.199 174.700 0.165 0.000 1.156 68 T CA 0.049 62.257 62.100 0.180 0.000 1.072 68 T CB -0.625 68.264 68.868 0.034 0.000 0.937 68 T HN 0.836 nan 8.240 nan 0.000 0.528 69 K N -0.291 120.210 120.400 0.169 0.000 2.575 69 K HA 0.439 4.759 4.320 -0.000 0.000 0.279 69 K C -1.316 175.367 176.600 0.138 0.000 0.969 69 K CA -1.209 55.163 56.287 0.141 0.000 0.868 69 K CB 1.464 34.028 32.500 0.106 0.000 1.457 69 K HN -0.047 nan 8.250 nan 0.000 0.426 70 R N 2.174 122.740 120.500 0.110 0.000 2.316 70 R HA 0.232 4.572 4.340 -0.000 0.000 0.314 70 R C -0.958 175.448 176.300 0.177 0.000 1.069 70 R CA -0.391 55.783 56.100 0.124 0.000 0.959 70 R CB 0.675 31.014 30.300 0.065 0.000 0.987 70 R HN 0.450 nan 8.270 nan 0.000 0.446 71 V N 6.585 126.649 119.914 0.250 0.000 2.472 71 V HA 0.145 4.265 4.120 -0.000 0.000 0.290 71 V C 0.192 176.365 176.094 0.132 0.000 1.037 71 V CA -0.550 61.829 62.300 0.131 0.000 0.908 71 V CB 1.406 33.208 31.823 -0.036 0.000 0.985 71 V HN 0.733 nan 8.190 nan 0.000 0.454 72 F N 4.969 124.882 119.950 -0.063 0.000 2.685 72 F HA 0.069 4.596 4.527 -0.000 0.000 0.349 72 F C 1.320 176.953 175.800 -0.279 0.000 1.294 72 F CA -0.500 57.457 58.000 -0.072 0.000 1.201 72 F CB 0.338 39.405 39.000 0.111 0.000 1.615 72 F HN 0.596 nan 8.300 nan 0.000 0.674 73 L N 4.254 125.377 121.223 -0.166 0.000 2.013 73 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 73 L C 2.580 179.142 176.870 -0.514 0.000 1.073 73 L CA 2.014 56.614 54.840 -0.399 0.000 0.753 73 L CB -0.709 41.167 42.059 -0.304 0.000 0.890 73 L HN 0.592 nan 8.230 nan 0.000 0.432 74 R N -0.796 119.435 120.500 -0.448 0.000 2.105 74 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 74 R C 2.160 177.957 176.300 -0.839 0.000 1.135 74 R CA 1.431 57.227 56.100 -0.507 0.000 0.967 74 R CB -0.755 29.415 30.300 -0.217 0.000 0.861 74 R HN 0.572 nan 8.270 nan 0.000 0.442 75 G N -0.307 107.540 108.800 -1.589 0.000 2.408 75 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 75 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 75 G C 1.354 175.935 174.900 -0.532 0.000 1.150 75 G CA 0.743 45.145 45.100 -1.165 0.000 0.776 75 G HN 0.214 nan 8.290 nan 0.000 0.542 76 V N 1.293 120.801 119.914 -0.676 0.000 2.261 76 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 76 V C 2.790 178.610 176.094 -0.457 0.000 1.047 76 V CA 1.610 63.572 62.300 -0.564 0.000 1.015 76 V CB -0.450 30.921 31.823 -0.754 0.000 0.642 76 V HN 0.387 nan 8.190 nan 0.000 0.446 77 I N 0.563 120.806 120.570 -0.545 0.000 2.163 77 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 77 I C 2.729 178.585 176.117 -0.435 0.000 1.085 77 I CA 1.644 62.575 61.300 -0.615 0.000 1.347 77 I CB -0.729 36.807 38.000 -0.772 0.000 1.044 77 I HN 0.294 nan 8.210 nan 0.000 0.408 78 A N 0.419 123.018 122.820 -0.367 0.000 1.883 78 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 78 A C 2.353 179.809 177.584 -0.214 0.000 1.186 78 A CA 2.194 54.083 52.037 -0.247 0.000 0.624 78 A CB -0.804 18.045 19.000 -0.252 0.000 0.822 78 A HN 0.543 nan 8.150 nan 0.000 0.444 79 E N -0.669 119.363 120.200 -0.280 0.000 2.085 79 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 79 E C 1.920 178.205 176.600 -0.526 0.000 0.994 79 E CA 1.463 57.659 56.400 -0.340 0.000 0.801 79 E CB -0.208 29.325 29.700 -0.277 0.000 0.743 79 E HN 0.448 nan 8.360 nan 0.000 0.453 80 L N 0.992 121.983 121.223 -0.386 0.000 2.017 80 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 80 L C 2.185 179.049 176.870 -0.011 0.000 1.073 80 L CA 1.576 56.295 54.840 -0.203 0.000 0.745 80 L CB -0.440 41.534 42.059 -0.142 0.000 0.894 80 L HN 0.224 nan 8.230 nan 0.000 0.432 81 L N -2.083 119.129 121.223 -0.018 0.000 2.201 81 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 81 L C 2.318 179.293 176.870 0.175 0.000 1.105 81 L CA 1.145 56.047 54.840 0.103 0.000 0.775 81 L CB -0.701 41.418 42.059 0.101 0.000 0.913 81 L HN 0.526 nan 8.230 nan 0.000 0.440 82 W N 0.749 121.988 121.300 -0.102 0.000 2.407 82 W HA -0.167 4.493 4.660 -0.000 0.000 0.305 82 W C 2.225 178.767 176.519 0.038 0.000 1.196 82 W CA 1.061 58.366 57.345 -0.067 0.000 1.311 82 W CB -0.328 29.028 29.460 -0.172 0.000 1.135 82 W HN -0.040 nan 8.180 nan 0.000 0.514 83 F N 0.638 120.574 119.950 -0.024 0.000 2.046 83 F HA -0.249 4.278 4.527 0.000 0.000 0.297 83 F C 2.477 178.204 175.800 -0.121 0.000 1.123 83 F CA 1.695 59.484 58.000 -0.353 0.000 1.199 83 F CB -1.632 37.047 39.000 -0.534 0.000 0.972 83 F HN -0.295 nan 8.300 nan 0.000 0.474 84 V N 0.419 120.531 119.914 0.329 0.000 2.324 84 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 84 V C 2.458 178.668 176.094 0.193 0.000 1.060 84 V CA 2.197 64.689 62.300 0.320 0.000 1.042 84 V CB -1.365 30.613 31.823 0.258 0.000 0.650 84 V HN 0.533 nan 8.190 nan 0.000 0.450 85 S N -0.024 115.761 115.700 0.142 0.000 2.474 85 S HA 0.076 4.546 4.470 -0.000 0.000 0.235 85 S C 1.764 176.422 174.600 0.096 0.000 0.997 85 S CA 1.101 59.373 58.200 0.120 0.000 0.949 85 S CB -0.011 63.266 63.200 0.128 0.000 0.766 85 S HN 1.343 nan 8.310 nan 0.000 0.517 86 G N 0.062 108.883 108.800 0.035 0.000 2.179 86 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 86 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 86 G C 0.314 175.232 174.900 0.029 0.000 0.977 86 G CA -0.011 45.121 45.100 0.052 0.000 0.641 86 G HN 0.914 nan 8.290 nan 0.000 0.533 87 C N 1.669 120.888 119.300 -0.134 0.000 2.644 87 C HA 0.667 5.127 4.460 -0.000 0.000 0.417 87 C C 1.947 176.644 174.990 -0.488 0.000 1.304 87 C CA 1.255 60.174 59.018 -0.165 0.000 2.035 87 C CB 0.484 28.190 27.740 -0.057 0.000 2.673 87 C HN 0.992 nan 8.230 nan 0.000 0.602 88 T N -0.326 114.161 114.554 -0.112 0.000 3.170 88 T HA 0.183 4.533 4.350 -0.000 0.000 0.288 88 T C -0.347 174.499 174.700 0.244 0.000 0.992 88 T CA -0.145 61.893 62.100 -0.104 0.000 0.909 88 T CB -0.262 68.569 68.868 -0.061 0.000 1.133 88 T HN 0.728 nan 8.240 nan 0.000 0.530 89 D N 1.520 122.158 120.400 0.397 0.000 2.359 89 D HA 0.594 5.234 4.640 -0.000 0.000 0.230 89 D C 1.276 177.836 176.300 0.433 0.000 1.118 89 D CA -0.365 53.850 54.000 0.359 0.000 0.844 89 D CB 1.515 42.470 40.800 0.257 0.000 1.059 89 D HN 0.197 nan 8.370 nan 0.000 0.493 90 A N 5.148 128.127 122.820 0.265 0.000 2.070 90 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 90 A C 1.911 179.478 177.584 -0.028 0.000 1.159 90 A CA 0.911 52.967 52.037 0.031 0.000 0.656 90 A CB -0.191 18.861 19.000 0.087 0.000 0.800 90 A HN 0.453 nan 8.150 nan 0.000 0.453 91 K N -0.507 119.925 120.400 0.055 0.000 2.280 91 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 91 K C 1.530 178.137 176.600 0.013 0.000 1.047 91 K CA 0.809 57.115 56.287 0.033 0.000 0.942 91 K CB -0.362 32.173 32.500 0.058 0.000 0.739 91 K HN 0.445 nan 8.250 nan 0.000 0.457 92 M N 0.069 119.689 119.600 0.032 0.000 2.476 92 M HA -0.011 4.469 4.480 -0.000 0.000 0.262 92 M C 1.969 178.204 176.300 -0.108 0.000 1.079 92 M CA 1.054 56.373 55.300 0.031 0.000 1.104 92 M CB -0.591 32.127 32.600 0.197 0.000 1.409 92 M HN 0.051 nan 8.290 nan 0.000 0.467 93 L N -0.743 120.327 121.223 -0.255 0.000 2.269 93 L HA -0.030 4.310 4.340 -0.000 0.000 0.200 93 L C 2.533 179.326 176.870 -0.127 0.000 1.069 93 L CA 0.868 55.534 54.840 -0.289 0.000 0.804 93 L CB -0.613 41.147 42.059 -0.498 0.000 0.987 93 L HN 0.299 nan 8.230 nan 0.000 0.468 94 S N -0.350 115.297 115.700 -0.087 0.000 2.419 94 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 94 S C 2.080 176.674 174.600 -0.010 0.000 1.016 94 S CA 1.145 59.327 58.200 -0.030 0.000 0.974 94 S CB -0.596 62.596 63.200 -0.013 0.000 0.786 94 S HN 0.498 nan 8.310 nan 0.000 0.492 95 S N 2.279 117.972 115.700 -0.011 0.000 2.447 95 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 95 S C 1.711 176.316 174.600 0.008 0.000 1.006 95 S CA 0.650 58.853 58.200 0.006 0.000 0.957 95 S CB -0.694 62.515 63.200 0.015 0.000 0.773 95 S HN 0.895 nan 8.310 nan 0.000 0.507 96 Q N 0.236 120.035 119.800 -0.002 0.000 2.189 96 Q HA 0.523 4.863 4.340 -0.000 0.000 0.221 96 Q C 0.946 176.964 176.000 0.031 0.000 0.848 96 Q CA 0.049 55.857 55.803 0.009 0.000 1.007 96 Q CB -0.070 28.665 28.738 -0.006 0.000 1.116 96 Q HN 0.541 nan 8.270 nan 0.000 0.481 97 G N 0.365 109.188 108.800 0.037 0.000 2.137 97 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 97 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 97 G C -0.194 174.796 174.900 0.150 0.000 1.002 97 G CA 0.132 45.278 45.100 0.076 0.000 0.702 97 G HN 0.290 nan 8.290 nan 0.000 0.515 98 V N 0.280 120.249 119.914 0.091 0.000 2.350 98 V HA 0.690 4.810 4.120 -0.000 0.000 0.285 98 V C 1.071 177.186 176.094 0.034 0.000 1.014 98 V CA 0.292 62.669 62.300 0.127 0.000 0.831 98 V CB 1.381 33.183 31.823 -0.034 0.000 1.000 98 V HN 0.660 nan 8.190 nan 0.000 0.433 99 G N 3.567 112.402 108.800 0.057 0.000 3.605 99 G HA2 0.135 4.095 3.960 -0.000 0.000 0.277 99 G HA3 0.135 4.095 3.960 -0.000 0.000 0.277 99 G C 1.092 175.952 174.900 -0.068 0.000 1.093 99 G CA 0.137 45.231 45.100 -0.011 0.000 0.821 99 G HN 0.839 nan 8.290 nan 0.000 0.532 100 I N -4.325 116.175 120.570 -0.116 0.000 2.423 100 I HA 0.001 4.171 4.170 -0.000 0.000 0.254 100 I C 1.734 177.581 176.117 -0.450 0.000 1.151 100 I CA 0.842 61.950 61.300 -0.319 0.000 1.421 100 I CB -0.060 37.669 38.000 -0.452 0.000 1.079 100 I HN 0.199 nan 8.210 nan 0.000 0.431 101 W N 1.455 122.664 121.300 -0.152 0.000 3.239 101 W HA 0.171 4.831 4.660 -0.000 0.000 0.348 101 W C 1.470 177.933 176.519 -0.093 0.000 1.183 101 W CA -0.469 56.808 57.345 -0.113 0.000 1.819 101 W CB 0.175 29.556 29.460 -0.131 0.000 1.091 101 W HN 0.054 nan 8.180 nan 0.000 0.629 102 D N -0.317 120.115 120.400 0.054 0.000 2.178 102 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 102 D C 2.382 178.692 176.300 0.016 0.000 0.980 102 D CA 1.692 55.715 54.000 0.038 0.000 0.842 102 D CB -0.793 40.007 40.800 0.000 0.000 0.948 102 D HN 0.236 nan 8.370 nan 0.000 0.472 103 G N 0.641 109.408 108.800 -0.053 0.000 2.421 103 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 103 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 103 G C 1.441 176.234 174.900 -0.178 0.000 1.171 103 G CA 0.558 45.594 45.100 -0.108 0.000 0.775 103 G HN 0.277 nan 8.290 nan 0.000 0.543 104 N N 0.120 118.708 118.700 -0.186 0.000 2.398 104 N HA 0.180 4.920 4.740 -0.000 0.000 0.188 104 N C 1.820 177.394 175.510 0.106 0.000 1.122 104 N CA 0.580 53.415 53.050 -0.358 0.000 0.866 104 N CB 0.408 38.788 38.487 -0.179 0.000 0.970 104 N HN 0.295 nan 8.380 nan 0.000 0.462 105 G N -0.259 108.638 108.800 0.161 0.000 3.159 105 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.232 105 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.232 105 G C 0.271 175.262 174.900 0.152 0.000 1.116 105 G CA -0.302 44.907 45.100 0.182 0.000 0.767 105 G HN 0.301 nan 8.290 nan 0.000 0.547 106 S N -0.001 115.788 115.700 0.148 0.000 2.568 106 S HA 0.198 4.668 4.470 -0.000 0.000 0.282 106 S C 1.293 175.974 174.600 0.135 0.000 1.338 106 S CA -0.138 58.136 58.200 0.124 0.000 1.045 106 S CB 1.935 65.202 63.200 0.111 0.000 0.873 106 S HN 0.045 nan 8.310 nan 0.000 0.516 107 K N 1.694 122.146 120.400 0.086 0.000 2.103 107 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 107 K C 1.919 178.556 176.600 0.062 0.000 1.048 107 K CA 2.130 58.454 56.287 0.060 0.000 0.930 107 K CB -0.434 32.090 32.500 0.040 0.000 0.716 107 K HN 0.851 nan 8.250 nan 0.000 0.444 108 E N -1.145 119.103 120.200 0.080 0.000 2.077 108 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 108 E C 1.873 178.526 176.600 0.088 0.000 0.989 108 E CA 1.268 57.712 56.400 0.073 0.000 0.800 108 E CB -0.279 29.468 29.700 0.078 0.000 0.746 108 E HN 0.304 nan 8.360 nan 0.000 0.452 109 F N 1.513 121.474 119.950 0.019 0.000 2.128 109 F HA -0.084 4.443 4.527 0.000 0.000 0.295 109 F C 1.936 177.746 175.800 0.017 0.000 1.100 109 F CA 1.064 59.079 58.000 0.025 0.000 1.260 109 F CB -0.090 38.935 39.000 0.042 0.000 1.009 109 F HN -0.108 nan 8.300 nan 0.000 0.476 110 L N 0.161 121.434 121.223 0.084 0.000 2.013 110 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 110 L C 2.379 179.175 176.870 -0.123 0.000 1.073 110 L CA 1.965 56.791 54.840 -0.023 0.000 0.753 110 L CB -0.880 41.194 42.059 0.025 0.000 0.890 110 L HN 0.191 nan 8.230 nan 0.000 0.432 111 E N -0.080 120.071 120.200 -0.082 0.000 2.153 111 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 111 E C 2.141 178.670 176.600 -0.118 0.000 0.988 111 E CA 0.966 57.320 56.400 -0.077 0.000 0.811 111 E CB -0.052 29.625 29.700 -0.037 0.000 0.746 111 E HN 0.361 nan 8.360 nan 0.000 0.466 112 K N 1.265 121.554 120.400 -0.184 0.000 2.097 112 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 112 K C 1.723 178.155 176.600 -0.279 0.000 1.049 112 K CA 1.444 57.593 56.287 -0.229 0.000 0.933 112 K CB 0.179 32.504 32.500 -0.292 0.000 0.717 112 K HN 0.126 nan 8.250 nan 0.000 0.442 113 V N -2.372 117.314 119.914 -0.379 0.000 3.331 113 V HA 0.387 4.507 4.120 -0.000 0.000 0.332 113 V C 0.632 176.638 176.094 -0.147 0.000 1.341 113 V CA 0.143 62.271 62.300 -0.287 0.000 1.218 113 V CB -0.315 31.288 31.823 -0.368 0.000 1.152 113 V HN 0.393 nan 8.190 nan 0.000 0.445 114 G N 1.225 109.958 108.800 -0.110 0.000 2.147 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 114 G C 0.063 174.957 174.900 -0.009 0.000 1.005 114 G CA 0.473 45.547 45.100 -0.043 0.000 0.713 114 G HN 0.645 nan 8.290 nan 0.000 0.515 115 L N 0.579 121.758 121.223 -0.072 0.000 3.141 115 L HA 0.418 4.758 4.340 -0.000 0.000 0.263 115 L C 2.086 178.821 176.870 -0.225 0.000 1.312 115 L CA 0.158 54.904 54.840 -0.158 0.000 1.012 115 L CB 0.370 42.329 42.059 -0.167 0.000 1.408 115 L HN 0.188 nan 8.230 nan 0.000 0.559 116 G N -0.480 108.270 108.800 -0.083 0.000 2.509 116 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 116 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 116 G C 1.212 176.089 174.900 -0.039 0.000 1.124 116 G CA 0.750 45.820 45.100 -0.049 0.000 0.776 116 G HN 0.762 nan 8.290 nan 0.000 0.547 117 H N -1.086 117.986 119.070 0.002 0.000 2.556 117 H HA 0.339 4.895 4.556 -0.000 0.000 0.268 117 H C 1.156 176.493 175.328 0.015 0.000 0.996 117 H CA -0.170 55.882 56.048 0.006 0.000 1.157 117 H CB 0.097 29.860 29.762 0.001 0.000 1.355 117 H HN 0.083 nan 8.280 nan 0.000 0.597 118 R N 1.728 122.024 120.500 -0.340 0.000 2.598 118 R HA 0.306 4.646 4.340 -0.000 0.000 0.279 118 R C 0.104 176.371 176.300 -0.055 0.000 0.984 118 R CA -0.940 55.053 56.100 -0.179 0.000 0.999 118 R CB 1.571 31.731 30.300 -0.233 0.000 1.114 118 R HN 0.472 nan 8.270 nan 0.000 0.493 119 R N 0.407 120.904 120.500 -0.005 0.000 2.615 119 R HA 0.134 4.474 4.340 -0.000 0.000 0.270 119 R C -0.144 176.172 176.300 0.026 0.000 1.081 119 R CA -0.555 55.554 56.100 0.015 0.000 1.154 119 R CB 0.662 30.979 30.300 0.027 0.000 1.063 119 R HN 0.533 nan 8.270 nan 0.000 0.519 120 E N 0.352 120.572 120.200 0.034 0.000 2.529 120 E HA 0.019 4.369 4.350 -0.000 0.000 0.259 120 E C 0.528 177.166 176.600 0.065 0.000 0.966 120 E CA 1.424 57.854 56.400 0.051 0.000 0.937 120 E CB 0.179 29.908 29.700 0.048 0.000 0.923 120 E HN 0.842 nan 8.360 nan 0.000 0.468 121 G N 4.207 113.057 108.800 0.084 0.000 2.241 121 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 121 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 121 G C 0.103 175.074 174.900 0.118 0.000 0.998 121 G CA 0.170 45.332 45.100 0.103 0.000 0.621 121 G HN 0.689 nan 8.290 nan 0.000 0.519 122 D N 1.371 121.828 120.400 0.095 0.000 2.435 122 D HA 0.416 5.056 4.640 -0.000 0.000 0.230 122 D C 1.876 178.216 176.300 0.067 0.000 1.215 122 D CA -0.363 53.699 54.000 0.103 0.000 0.947 122 D CB -0.109 40.744 40.800 0.089 0.000 1.048 122 D HN 0.301 nan 8.370 nan 0.000 0.512 123 L N 2.662 123.916 121.223 0.051 0.000 2.376 123 L HA 0.158 4.498 4.340 -0.000 0.000 0.219 123 L C 1.608 178.382 176.870 -0.159 0.000 1.133 123 L CA 0.548 55.371 54.840 -0.029 0.000 0.816 123 L CB -0.703 41.310 42.059 -0.077 0.000 0.933 123 L HN 0.626 nan 8.230 nan 0.000 0.449 124 G N 0.053 108.717 108.800 -0.226 0.000 2.526 124 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.250 124 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.250 124 G C -2.615 171.589 174.900 -1.160 0.000 1.289 124 G CA -0.428 44.276 45.100 -0.659 0.000 0.947 124 G HN -0.035 nan 8.290 nan 0.000 0.517 125 P HA 0.338 nan 4.420 nan 0.000 0.226 125 P C 0.914 177.859 177.300 -0.591 0.000 1.783 125 P CA 0.593 62.907 63.100 -1.310 0.000 0.980 125 P CB -0.301 30.593 31.700 -1.343 0.000 1.967 126 V N -1.290 118.315 119.914 -0.514 0.000 3.610 126 V HA 0.138 4.258 4.120 -0.000 0.000 0.285 126 V C 1.563 177.388 176.094 -0.447 0.000 1.012 126 V CA -0.376 61.615 62.300 -0.516 0.000 0.975 126 V CB -0.957 30.530 31.823 -0.560 0.000 1.247 126 V HN 0.083 nan 8.190 nan 0.000 0.424 127 Y N 1.491 121.502 120.300 -0.481 0.000 1.891 127 Y HA -0.337 4.213 4.550 0.000 0.000 0.206 127 Y C 2.754 178.125 175.900 -0.881 0.000 1.161 127 Y CA 3.028 60.637 58.100 -0.818 0.000 0.966 127 Y CB -1.899 35.755 38.460 -1.343 0.000 0.784 127 Y HN 0.776 nan 8.280 nan 0.000 0.549 128 G N -1.343 107.097 108.800 -0.600 0.000 2.505 128 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 128 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 128 G C 1.622 176.471 174.900 -0.085 0.000 1.145 128 G CA 1.149 46.029 45.100 -0.367 0.000 0.761 128 G HN 0.465 nan 8.290 nan 0.000 0.571 129 F N 1.072 120.903 119.950 -0.199 0.000 2.134 129 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 129 F C 2.935 178.732 175.800 -0.005 0.000 1.097 129 F CA 1.879 59.842 58.000 -0.062 0.000 1.264 129 F CB 0.031 38.920 39.000 -0.184 0.000 1.001 129 F HN 0.076 nan 8.300 nan 0.000 0.479 130 Q N -0.446 119.407 119.800 0.088 0.000 2.119 130 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 130 Q C 2.077 178.270 176.000 0.322 0.000 0.972 130 Q CA 1.553 57.453 55.803 0.162 0.000 0.847 130 Q CB -1.027 27.854 28.738 0.238 0.000 0.903 130 Q HN 0.535 nan 8.270 nan 0.000 0.433 131 W N 1.283 122.601 121.300 0.030 0.000 2.338 131 W HA -0.123 4.537 4.660 -0.000 0.000 0.304 131 W C 1.964 178.434 176.519 -0.082 0.000 1.212 131 W CA 0.907 58.266 57.345 0.024 0.000 1.264 131 W CB -0.201 29.277 29.460 0.030 0.000 1.142 131 W HN 0.146 nan 8.180 nan 0.000 0.512 132 R N -1.773 118.721 120.500 -0.010 0.000 2.335 132 R HA 0.092 4.432 4.340 -0.000 0.000 0.210 132 R C 0.280 176.146 176.300 -0.724 0.000 0.892 132 R CA 0.633 56.508 56.100 -0.375 0.000 1.048 132 R CB -0.379 29.601 30.300 -0.533 0.000 1.067 132 R HN 0.288 nan 8.270 nan 0.000 0.524 133 H N -1.043 117.866 119.070 -0.268 0.000 2.885 133 H HA 0.144 4.700 4.556 -0.000 0.000 0.237 133 H C -0.600 174.483 175.328 -0.409 0.000 1.229 133 H CA -0.999 54.783 56.048 -0.444 0.000 0.947 133 H CB -0.316 28.891 29.762 -0.925 0.000 2.223 133 H HN -0.070 nan 8.280 nan 0.000 0.628 134 F N 2.286 122.124 119.950 -0.187 0.000 2.604 134 F HA 0.229 4.756 4.527 -0.000 0.000 0.393 134 F C 1.527 177.313 175.800 -0.023 0.000 1.043 134 F CA 2.206 60.163 58.000 -0.071 0.000 1.227 134 F CB 0.421 39.421 39.000 0.000 0.000 1.016 134 F HN 0.556 nan 8.300 nan 0.000 0.556 135 G N 3.250 111.905 108.800 -0.243 0.000 2.258 135 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.233 135 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.233 135 G C 0.361 175.282 174.900 0.035 0.000 1.006 135 G CA -0.007 45.085 45.100 -0.014 0.000 0.620 135 G HN 1.333 nan 8.290 nan 0.000 0.511 136 A N 0.401 123.248 122.820 0.046 0.000 2.406 136 A HA 0.544 4.864 4.320 -0.000 0.000 0.243 136 A C 0.552 178.277 177.584 0.236 0.000 1.082 136 A CA 0.815 52.933 52.037 0.134 0.000 0.786 136 A CB 0.281 19.334 19.000 0.089 0.000 1.029 136 A HN 0.699 nan 8.150 nan 0.000 0.495 137 E N 0.264 120.597 120.200 0.221 0.000 2.259 137 E HA 0.235 4.585 4.350 -0.000 0.000 0.281 137 E C -1.513 175.242 176.600 0.257 0.000 1.037 137 E CA -0.174 56.338 56.400 0.186 0.000 0.854 137 E CB 0.406 30.182 29.700 0.127 0.000 1.051 137 E HN 0.550 nan 8.360 nan 0.000 0.409 138 Y N 4.165 124.445 120.300 -0.033 0.000 2.320 138 Y HA 0.114 4.664 4.550 -0.000 0.000 0.334 138 Y C 0.936 176.827 175.900 -0.014 0.000 1.055 138 Y CA 0.150 58.139 58.100 -0.185 0.000 1.143 138 Y CB 1.274 39.373 38.460 -0.603 0.000 1.193 138 Y HN 0.647 nan 8.280 nan 0.000 0.477 139 T N 0.641 114.999 114.554 -0.326 0.000 3.395 139 T HA 0.243 4.593 4.350 -0.000 0.000 0.230 139 T C -0.172 174.306 174.700 -0.371 0.000 0.958 139 T CA 0.776 62.745 62.100 -0.218 0.000 1.377 139 T CB -0.002 68.773 68.868 -0.155 0.000 1.124 139 T HN 0.617 nan 8.240 nan 0.000 0.425 140 D N -0.277 119.804 120.400 -0.533 0.000 2.798 140 D HA 0.626 5.266 4.640 -0.000 0.000 0.308 140 D C 0.891 176.950 176.300 -0.402 0.000 1.187 140 D CA -0.316 53.471 54.000 -0.355 0.000 1.033 140 D CB 0.870 41.612 40.800 -0.097 0.000 1.445 140 D HN 0.328 nan 8.370 nan 0.000 0.550 141 A N -0.718 122.084 122.820 -0.031 0.000 2.168 141 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 141 A C 0.898 178.518 177.584 0.059 0.000 1.152 141 A CA 1.042 53.143 52.037 0.106 0.000 0.716 141 A CB -0.519 18.579 19.000 0.164 0.000 0.794 141 A HN 0.451 nan 8.150 nan 0.000 0.465 142 D N -0.005 120.371 120.400 -0.040 0.000 2.339 142 D HA 0.146 4.786 4.640 -0.000 0.000 0.217 142 D C 1.165 177.347 176.300 -0.197 0.000 1.050 142 D CA 0.543 54.501 54.000 -0.069 0.000 0.856 142 D CB -0.163 40.604 40.800 -0.054 0.000 0.922 142 D HN 0.368 nan 8.370 nan 0.000 0.518 143 G N 0.735 109.325 108.800 -0.350 0.000 2.559 143 G HA2 0.013 3.973 3.960 -0.000 0.000 0.235 143 G HA3 0.013 3.973 3.960 -0.000 0.000 0.235 143 G C -0.278 174.050 174.900 -0.953 0.000 1.266 143 G CA -0.213 44.453 45.100 -0.724 0.000 0.847 143 G HN -0.045 nan 8.290 nan 0.000 0.583 144 D N 0.268 120.213 120.400 -0.758 0.000 2.380 144 D HA 0.291 4.931 4.640 -0.000 0.000 0.230 144 D C -0.125 175.844 176.300 -0.551 0.000 1.154 144 D CA -0.458 53.245 54.000 -0.496 0.000 0.859 144 D CB 0.367 41.016 40.800 -0.251 0.000 1.045 144 D HN 0.298 nan 8.370 nan 0.000 0.495 145 Y N 1.999 122.204 120.300 -0.159 0.000 2.481 145 Y HA 0.214 4.764 4.550 -0.000 0.000 0.247 145 Y C 1.117 176.848 175.900 -0.282 0.000 1.151 145 Y CA -0.553 57.348 58.100 -0.331 0.000 1.238 145 Y CB -0.199 37.832 38.460 -0.716 0.000 1.179 145 Y HN 0.250 nan 8.280 nan 0.000 0.524 146 K N 1.011 121.420 120.400 0.014 0.000 2.491 146 K HA 0.171 4.491 4.320 -0.000 0.000 0.279 146 K C 1.269 177.940 176.600 0.118 0.000 1.026 146 K CA 1.272 57.633 56.287 0.123 0.000 1.070 146 K CB -0.182 32.363 32.500 0.076 0.000 0.887 146 K HN 0.576 nan 8.250 nan 0.000 0.481 147 G N 3.224 112.126 108.800 0.169 0.000 2.168 147 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 147 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 147 G C -0.405 174.572 174.900 0.127 0.000 0.977 147 G CA 0.594 45.767 45.100 0.121 0.000 0.659 147 G HN 0.597 nan 8.290 nan 0.000 0.533 148 K N 0.084 120.589 120.400 0.176 0.000 2.207 148 K HA 0.623 4.943 4.320 -0.000 0.000 0.255 148 K C 0.785 177.497 176.600 0.185 0.000 0.941 148 K CA -0.090 56.287 56.287 0.149 0.000 0.825 148 K CB 1.839 34.418 32.500 0.132 0.000 1.119 148 K HN 1.360 nan 8.250 nan 0.000 0.430 149 G N 0.203 109.076 108.800 0.121 0.000 2.782 149 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 149 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 149 G C -0.811 174.147 174.900 0.097 0.000 1.372 149 G CA -0.932 44.230 45.100 0.102 0.000 0.862 149 G HN 0.376 nan 8.290 nan 0.000 0.547 150 V N 1.053 121.034 119.914 0.111 0.000 2.432 150 V HA 0.398 4.518 4.120 -0.000 0.000 0.275 150 V C 0.312 176.419 176.094 0.021 0.000 1.043 150 V CA 0.190 62.532 62.300 0.071 0.000 0.925 150 V CB 1.638 33.504 31.823 0.072 0.000 0.985 150 V HN 0.763 nan 8.190 nan 0.000 0.466 151 D N 4.123 124.515 120.400 -0.014 0.000 2.483 151 D HA 0.162 4.802 4.640 -0.000 0.000 0.220 151 D C 1.180 177.460 176.300 -0.033 0.000 1.173 151 D CA 0.044 54.011 54.000 -0.055 0.000 0.964 151 D CB 0.923 41.689 40.800 -0.056 0.000 1.046 151 D HN 0.604 nan 8.370 nan 0.000 0.517 152 Q N 1.468 121.257 119.800 -0.019 0.000 2.124 152 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 152 Q C 1.716 177.680 176.000 -0.059 0.000 0.977 152 Q CA 0.860 56.642 55.803 -0.034 0.000 0.850 152 Q CB 0.172 28.895 28.738 -0.025 0.000 0.901 152 Q HN 0.415 nan 8.270 nan 0.000 0.429 153 L N 0.960 122.145 121.223 -0.062 0.000 2.017 153 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 153 L C 2.374 179.195 176.870 -0.082 0.000 1.073 153 L CA 1.999 56.784 54.840 -0.091 0.000 0.745 153 L CB -0.569 41.468 42.059 -0.036 0.000 0.894 153 L HN 0.127 nan 8.230 nan 0.000 0.432 154 Q N -0.512 119.258 119.800 -0.051 0.000 2.170 154 Q HA -0.232 4.108 4.340 -0.000 0.000 0.203 154 Q C 2.337 178.305 176.000 -0.054 0.000 0.976 154 Q CA 1.575 57.350 55.803 -0.046 0.000 0.858 154 Q CB -0.317 28.405 28.738 -0.027 0.000 0.907 154 Q HN 0.360 nan 8.270 nan 0.000 0.433 155 R N -0.640 119.830 120.500 -0.049 0.000 2.096 155 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 155 R C 1.944 178.209 176.300 -0.058 0.000 1.127 155 R CA 1.514 57.587 56.100 -0.045 0.000 0.968 155 R CB -0.893 29.386 30.300 -0.036 0.000 0.861 155 R HN 0.239 nan 8.270 nan 0.000 0.440 156 V N 0.872 120.738 119.914 -0.079 0.000 2.343 156 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 156 V C 2.287 178.287 176.094 -0.156 0.000 1.051 156 V CA 1.667 63.898 62.300 -0.115 0.000 1.036 156 V CB -0.446 31.267 31.823 -0.184 0.000 0.654 156 V HN 0.242 nan 8.190 nan 0.000 0.451 157 I N 0.261 120.741 120.570 -0.150 0.000 2.142 157 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 157 I C 2.328 178.390 176.117 -0.091 0.000 1.078 157 I CA 1.771 62.991 61.300 -0.132 0.000 1.343 157 I CB -1.374 36.568 38.000 -0.097 0.000 1.046 157 I HN 0.344 nan 8.210 nan 0.000 0.405 158 D N 0.574 120.933 120.400 -0.069 0.000 2.123 158 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 158 D C 2.187 178.457 176.300 -0.051 0.000 0.992 158 D CA 1.591 55.560 54.000 -0.051 0.000 0.833 158 D CB -0.316 40.460 40.800 -0.039 0.000 0.954 158 D HN 0.283 nan 8.370 nan 0.000 0.455 159 T N 0.800 115.322 114.554 -0.054 0.000 2.821 159 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 159 T C 2.221 176.888 174.700 -0.055 0.000 1.046 159 T CA 0.393 62.465 62.100 -0.047 0.000 1.139 159 T CB -0.097 68.749 68.868 -0.036 0.000 0.871 159 T HN 0.154 nan 8.240 nan 0.000 0.454 160 I N 0.650 121.177 120.570 -0.072 0.000 2.286 160 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 160 I C 2.468 178.546 176.117 -0.064 0.000 1.115 160 I CA 1.356 62.611 61.300 -0.075 0.000 1.392 160 I CB -0.200 37.737 38.000 -0.104 0.000 1.065 160 I HN 0.195 nan 8.210 nan 0.000 0.418 161 K N 0.349 120.713 120.400 -0.060 0.000 2.116 161 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 161 K C 1.517 178.092 176.600 -0.042 0.000 1.052 161 K CA 1.064 57.322 56.287 -0.048 0.000 0.952 161 K CB 0.007 32.480 32.500 -0.045 0.000 0.729 161 K HN 0.305 nan 8.250 nan 0.000 0.446 162 N N 0.020 118.695 118.700 -0.041 0.000 2.294 162 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 162 N C -0.145 175.343 175.510 -0.036 0.000 1.107 162 N CA 0.428 53.457 53.050 -0.035 0.000 0.884 162 N CB 0.646 39.115 38.487 -0.030 0.000 1.030 162 N HN 0.041 nan 8.380 nan 0.000 0.482 163 N N 0.521 119.196 118.700 -0.042 0.000 2.679 163 N HA 0.148 4.888 4.740 -0.000 0.000 0.240 163 N C -2.193 173.283 175.510 -0.056 0.000 1.537 163 N CA -1.138 51.886 53.050 -0.043 0.000 0.793 163 N CB 0.937 39.404 38.487 -0.034 0.000 1.391 163 N HN -0.162 nan 8.380 nan 0.000 0.524 164 P HA -0.163 nan 4.420 nan 0.000 0.217 164 P C 0.898 178.107 177.300 -0.150 0.000 1.148 164 P CA 1.467 64.504 63.100 -0.105 0.000 0.828 164 P CB -0.034 31.602 31.700 -0.107 0.000 0.783 165 T N -4.302 110.176 114.554 -0.127 0.000 3.148 165 T HA -0.012 4.338 4.350 -0.000 0.000 0.253 165 T C 0.770 175.420 174.700 -0.084 0.000 1.134 165 T CA -0.339 61.677 62.100 -0.140 0.000 1.051 165 T CB -0.767 68.045 68.868 -0.092 0.000 0.959 165 T HN 0.102 nan 8.240 nan 0.000 0.525 166 D N 1.513 121.877 120.400 -0.060 0.000 2.449 166 D HA -0.013 4.627 4.640 -0.000 0.000 0.236 166 D C 0.507 176.807 176.300 -0.001 0.000 1.149 166 D CA 0.085 54.070 54.000 -0.024 0.000 0.878 166 D CB 0.698 41.486 40.800 -0.019 0.000 1.198 166 D HN 0.303 nan 8.370 nan 0.000 0.446 167 R N 1.965 122.478 120.500 0.023 0.000 2.468 167 R HA 0.143 4.483 4.340 -0.000 0.000 0.280 167 R C 0.381 176.714 176.300 0.055 0.000 0.963 167 R CA -0.109 56.025 56.100 0.057 0.000 1.083 167 R CB 0.540 30.873 30.300 0.056 0.000 1.200 167 R HN 0.143 nan 8.270 nan 0.000 0.541 168 R N 0.336 120.860 120.500 0.039 0.000 2.652 168 R HA 0.276 4.616 4.340 -0.000 0.000 0.372 168 R C -0.338 175.993 176.300 0.052 0.000 1.104 168 R CA -0.044 56.074 56.100 0.030 0.000 1.072 168 R CB 0.365 30.666 30.300 0.002 0.000 1.367 168 R HN 0.074 nan 8.270 nan 0.000 0.577 169 I N 2.123 122.750 120.570 0.095 0.000 2.366 169 I HA 0.104 4.274 4.170 -0.000 0.000 0.302 169 I C -0.276 175.973 176.117 0.220 0.000 1.194 169 I CA 0.271 61.656 61.300 0.143 0.000 1.667 169 I CB -0.166 37.942 38.000 0.179 0.000 1.501 169 I HN -0.017 nan 8.210 nan 0.000 0.776 170 I N 5.521 126.181 120.570 0.150 0.000 2.530 170 I HA 0.404 4.574 4.170 -0.000 0.000 0.297 170 I C -0.452 175.746 176.117 0.136 0.000 1.011 170 I CA -0.941 60.459 61.300 0.166 0.000 1.107 170 I CB 2.069 40.115 38.000 0.076 0.000 1.285 170 I HN 0.228 nan 8.210 nan 0.000 0.436 171 L N 5.134 126.459 121.223 0.171 0.000 2.372 171 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 171 L C -0.568 176.386 176.870 0.140 0.000 0.989 171 L CA 0.209 55.063 54.840 0.023 0.000 0.841 171 L CB 1.403 43.401 42.059 -0.100 0.000 1.225 171 L HN 0.632 nan 8.230 nan 0.000 0.414 172 S N 2.986 118.801 115.700 0.192 0.000 2.536 172 S HA 0.848 5.318 4.470 -0.000 0.000 0.287 172 S C 0.369 175.299 174.600 0.551 0.000 1.101 172 S CA 0.127 58.570 58.200 0.406 0.000 0.950 172 S CB 1.877 65.258 63.200 0.301 0.000 1.056 172 S HN 0.833 nan 8.310 nan 0.000 0.481 173 A N 3.621 126.826 122.820 0.643 0.000 2.382 173 A HA 0.285 4.605 4.320 -0.000 0.000 0.228 173 A C 0.359 178.179 177.584 0.394 0.000 1.217 173 A CA -0.481 51.869 52.037 0.522 0.000 0.923 173 A CB -0.006 19.235 19.000 0.401 0.000 0.979 173 A HN 0.823 nan 8.150 nan 0.000 0.515 174 W N 1.983 123.456 121.300 0.288 0.000 2.368 174 W HA 0.283 4.943 4.660 -0.000 0.000 0.316 174 W C -0.801 175.884 176.519 0.277 0.000 1.375 174 W CA 0.172 57.646 57.345 0.215 0.000 1.261 174 W CB 0.443 30.027 29.460 0.207 0.000 1.298 174 W HN 0.264 nan 8.180 nan 0.000 0.539 175 N N 7.713 126.197 118.700 -0.359 0.000 2.640 175 N HA 0.194 4.934 4.740 -0.000 0.000 0.262 175 N C -2.123 173.117 175.510 -0.450 0.000 1.174 175 N CA -1.631 51.272 53.050 -0.245 0.000 0.791 175 N CB 1.636 39.902 38.487 -0.367 0.000 1.279 175 N HN 0.035 nan 8.380 nan 0.000 0.535 176 P HA -0.169 nan 4.420 nan 0.000 0.217 176 P C 1.212 178.401 177.300 -0.184 0.000 1.148 176 P CA 1.274 64.224 63.100 -0.250 0.000 0.828 176 P CB 0.532 32.224 31.700 -0.014 0.000 0.783 177 K N -0.445 119.867 120.400 -0.147 0.000 2.062 177 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 177 K C 1.128 177.627 176.600 -0.169 0.000 1.051 177 K CA 1.509 57.722 56.287 -0.123 0.000 0.941 177 K CB -0.276 32.170 32.500 -0.091 0.000 0.719 177 K HN -0.023 nan 8.250 nan 0.000 0.440 178 D N 0.804 121.059 120.400 -0.241 0.000 2.347 178 D HA -0.012 4.628 4.640 -0.000 0.000 0.213 178 D C 1.789 177.915 176.300 -0.290 0.000 0.985 178 D CA 0.228 54.067 54.000 -0.268 0.000 0.879 178 D CB 0.111 40.717 40.800 -0.322 0.000 0.919 178 D HN 0.185 nan 8.370 nan 0.000 0.526 179 L N 1.507 122.537 121.223 -0.321 0.000 2.010 179 L HA -0.194 4.146 4.340 -0.000 0.000 0.219 179 L C -0.406 176.342 176.870 -0.203 0.000 1.077 179 L CA 1.642 56.293 54.840 -0.316 0.000 0.773 179 L CB -1.989 39.867 42.059 -0.338 0.000 0.892 179 L HN 0.147 nan 8.230 nan 0.000 0.436 180 P HA -0.155 nan 4.420 nan 0.000 0.225 180 P C 1.602 178.844 177.300 -0.097 0.000 1.148 180 P CA 1.384 64.426 63.100 -0.098 0.000 0.779 180 P CB 0.028 31.686 31.700 -0.071 0.000 0.780 181 L N -2.165 118.971 121.223 -0.145 0.000 2.558 181 L HA 0.165 4.505 4.340 -0.000 0.000 0.225 181 L C 1.471 178.213 176.870 -0.214 0.000 1.128 181 L CA 0.086 54.835 54.840 -0.153 0.000 0.868 181 L CB -0.397 41.541 42.059 -0.203 0.000 1.006 181 L HN -0.033 nan 8.230 nan 0.000 0.454 182 M N -0.536 118.935 119.600 -0.215 0.000 2.188 182 M HA 0.248 4.728 4.480 -0.000 0.000 0.357 182 M C 1.327 177.582 176.300 -0.074 0.000 1.204 182 M CA -0.229 54.942 55.300 -0.214 0.000 1.095 182 M CB 1.803 34.247 32.600 -0.261 0.000 1.604 182 M HN 0.005 nan 8.290 nan 0.000 0.464 183 A N 3.529 126.339 122.820 -0.016 0.000 1.972 183 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 183 A C 0.456 178.214 177.584 0.289 0.000 1.169 183 A CA 1.404 53.552 52.037 0.184 0.000 0.635 183 A CB 0.080 19.222 19.000 0.237 0.000 0.810 183 A HN 0.618 nan 8.150 nan 0.000 0.446 184 L N -1.458 119.856 121.223 0.151 0.000 2.513 184 L HA 0.518 4.858 4.340 -0.000 0.000 0.261 184 L C -2.934 173.970 176.870 0.056 0.000 0.945 184 L CA -1.853 53.103 54.840 0.193 0.000 0.848 184 L CB 2.127 44.385 42.059 0.332 0.000 1.334 184 L HN -0.159 nan 8.230 nan 0.000 0.407 185 P HA 0.334 nan 4.420 nan 0.000 0.275 185 P C -2.587 174.775 177.300 0.105 0.000 1.228 185 P CA -1.126 61.985 63.100 0.019 0.000 0.786 185 P CB -0.020 31.765 31.700 0.142 0.000 0.927 186 P HA -0.027 nan 4.420 nan 0.000 0.262 186 P C 0.190 177.726 177.300 0.393 0.000 1.182 186 P CA 0.356 63.464 63.100 0.014 0.000 0.761 186 P CB 0.198 31.936 31.700 0.064 0.000 0.795 187 C N 1.366 120.952 119.300 0.477 0.000 2.568 187 C HA 0.000 4.460 4.460 -0.000 0.000 0.284 187 C C 1.078 176.307 174.990 0.398 0.000 1.338 187 C CA 0.361 59.637 59.018 0.430 0.000 1.724 187 C CB -1.668 26.355 27.740 0.473 0.000 2.131 187 C HN 0.682 nan 8.230 nan 0.000 0.513 188 H N 1.117 120.451 119.070 0.439 0.000 2.969 188 H HA 0.402 4.958 4.556 -0.000 0.000 0.269 188 H C 0.968 176.577 175.328 0.468 0.000 1.223 188 H CA -0.290 55.941 56.048 0.304 0.000 1.400 188 H CB -0.102 29.841 29.762 0.301 0.000 1.500 188 H HN 0.468 nan 8.280 nan 0.000 0.486 189 M N 1.911 121.755 119.600 0.406 0.000 2.419 189 M HA 0.184 4.664 4.480 -0.000 0.000 0.264 189 M C -0.499 176.170 176.300 0.615 0.000 1.082 189 M CA 0.521 56.130 55.300 0.514 0.000 1.119 189 M CB -0.071 32.778 32.600 0.415 0.000 1.398 189 M HN 0.546 nan 8.290 nan 0.000 0.453 190 F N -0.093 120.045 119.950 0.314 0.000 2.829 190 F HA 0.550 5.077 4.527 0.000 0.000 0.319 190 F C -1.874 173.996 175.800 0.117 0.000 1.153 190 F CA -1.905 56.237 58.000 0.236 0.000 0.912 190 F CB 0.516 39.612 39.000 0.160 0.000 1.292 190 F HN 0.216 nan 8.300 nan 0.000 0.447 191 C N 1.204 120.443 119.300 -0.101 0.000 3.173 191 C HA 0.870 5.330 4.460 -0.000 0.000 0.310 191 C C -1.406 173.559 174.990 -0.041 0.000 1.306 191 C CA -0.502 58.311 59.018 -0.342 0.000 1.426 191 C CB 1.489 29.056 27.740 -0.288 0.000 1.800 191 C HN 1.301 nan 8.230 nan 0.000 0.470 192 Q N 0.830 120.535 119.800 -0.159 0.000 2.337 192 Q HA 0.717 5.057 4.340 -0.000 0.000 0.270 192 Q C -1.878 174.006 176.000 -0.194 0.000 1.043 192 Q CA -0.360 55.438 55.803 -0.008 0.000 0.794 192 Q CB 1.463 30.304 28.738 0.171 0.000 1.281 192 Q HN 0.718 nan 8.270 nan 0.000 0.446 193 F N 2.636 122.678 119.950 0.153 0.000 2.432 193 F HA 0.599 5.126 4.527 -0.000 0.000 0.329 193 F C -0.486 175.444 175.800 0.217 0.000 1.076 193 F CA -0.650 57.446 58.000 0.161 0.000 1.018 193 F CB 1.249 40.306 39.000 0.096 0.000 1.201 193 F HN 0.510 nan 8.300 nan 0.000 0.489 194 F N 1.867 121.959 119.950 0.238 0.000 2.569 194 F HA 0.733 5.260 4.527 -0.000 0.000 0.312 194 F C -1.673 174.209 175.800 0.137 0.000 1.109 194 F CA -0.939 57.150 58.000 0.148 0.000 0.919 194 F CB 1.450 40.513 39.000 0.106 0.000 1.211 194 F HN 0.125 nan 8.300 nan 0.000 0.446 195 V N 4.353 123.996 119.914 -0.452 0.000 2.409 195 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 195 V C -0.454 175.392 176.094 -0.412 0.000 1.020 195 V CA -0.714 61.431 62.300 -0.258 0.000 0.848 195 V CB 1.445 33.157 31.823 -0.185 0.000 0.990 195 V HN 0.811 nan 8.190 nan 0.000 0.430 196 S N 5.728 121.380 115.700 -0.079 0.000 2.499 196 S HA 0.603 5.073 4.470 -0.000 0.000 0.279 196 S C -0.037 174.535 174.600 -0.047 0.000 1.219 196 S CA -0.494 57.704 58.200 -0.003 0.000 1.062 196 S CB 0.738 64.001 63.200 0.104 0.000 0.978 196 S HN 0.504 nan 8.310 nan 0.000 0.489 197 L N 3.640 124.833 121.223 -0.051 0.000 2.452 197 L HA 0.291 4.631 4.340 -0.000 0.000 0.267 197 L C -2.085 174.773 176.870 -0.021 0.000 1.188 197 L CA -1.956 52.859 54.840 -0.041 0.000 0.821 197 L CB -0.303 41.733 42.059 -0.039 0.000 1.102 197 L HN 0.334 nan 8.230 nan 0.000 0.470 198 P HA 0.104 nan 4.420 nan 0.000 0.264 198 P C -2.371 174.925 177.300 -0.006 0.000 1.193 198 P CA -0.643 62.451 63.100 -0.011 0.000 0.763 198 P CB -0.074 31.621 31.700 -0.009 0.000 0.810 199 P HA -0.022 nan 4.420 nan 0.000 0.268 199 P C 0.689 177.990 177.300 0.001 0.000 1.208 199 P CA 0.064 63.164 63.100 0.001 0.000 0.777 199 P CB 0.482 32.183 31.700 0.002 0.000 0.875 200 A N 2.834 125.656 122.820 0.003 0.000 1.892 200 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 200 A C 1.298 178.884 177.584 0.003 0.000 1.188 200 A CA 1.937 53.975 52.037 0.002 0.000 0.631 200 A CB -1.261 17.741 19.000 0.003 0.000 0.822 200 A HN 0.720 nan 8.150 nan 0.000 0.447 201 D N -0.173 120.230 120.400 0.004 0.000 2.841 201 D HA 0.071 4.711 4.640 -0.000 0.000 0.244 201 D C -0.033 176.270 176.300 0.005 0.000 1.228 201 D CA 0.899 54.902 54.000 0.005 0.000 0.872 201 D CB -0.747 40.056 40.800 0.006 0.000 1.082 201 D HN 0.504 nan 8.370 nan 0.000 0.457 202 S N -1.401 114.302 115.700 0.004 0.000 4.076 202 S HA 0.009 4.479 4.470 -0.000 0.000 0.087 202 S C -2.319 172.282 174.600 0.002 0.000 0.859 202 S CA -0.815 57.387 58.200 0.004 0.000 0.832 202 S CB -0.213 62.990 63.200 0.006 0.000 1.029 202 S HN 0.065 nan 8.310 nan 0.000 0.728 203 P HA 0.135 nan 4.420 nan 0.000 0.239 203 P C 1.465 178.764 177.300 -0.001 0.000 1.184 203 P CA 1.077 64.176 63.100 -0.002 0.000 0.760 203 P CB -0.495 31.203 31.700 -0.002 0.000 0.884 204 G N -0.109 108.692 108.800 0.001 0.000 2.551 204 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.216 204 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.216 204 G C 0.704 175.606 174.900 0.004 0.000 1.137 204 G CA 0.030 45.131 45.100 0.002 0.000 0.798 204 G HN 0.240 nan 8.290 nan 0.000 0.536 205 S N 0.419 116.122 115.700 0.005 0.000 2.569 205 S HA 0.200 4.670 4.470 -0.000 0.000 0.274 205 S C 0.324 174.928 174.600 0.007 0.000 1.353 205 S CA 0.012 58.218 58.200 0.009 0.000 1.023 205 S CB 0.906 64.110 63.200 0.008 0.000 0.876 205 S HN 0.307 nan 8.310 nan 0.000 0.540 206 K N 1.997 122.406 120.400 0.014 0.000 2.218 206 K HA 0.278 4.598 4.320 -0.000 0.000 0.276 206 K C -2.491 174.114 176.600 0.009 0.000 1.022 206 K CA -1.539 54.756 56.287 0.014 0.000 0.946 206 K CB 0.087 32.604 32.500 0.028 0.000 1.000 206 K HN 0.309 nan 8.250 nan 0.000 0.468 207 P HA 0.007 nan 4.420 nan 0.000 0.269 207 P C -0.960 176.347 177.300 0.011 0.000 1.215 207 P CA 0.000 63.096 63.100 -0.008 0.000 0.780 207 P CB 0.522 32.209 31.700 -0.022 0.000 0.898 208 K N 1.679 122.083 120.400 0.006 0.000 2.172 208 K HA 0.431 4.751 4.320 -0.000 0.000 0.276 208 K C -0.595 176.073 176.600 0.114 0.000 1.013 208 K CA -0.777 55.534 56.287 0.040 0.000 0.913 208 K CB 0.774 33.225 32.500 -0.081 0.000 1.055 208 K HN 0.279 nan 8.250 nan 0.000 0.461 209 L N 1.737 123.060 121.223 0.166 0.000 2.296 209 L HA 0.366 4.706 4.340 -0.000 0.000 0.286 209 L C -0.869 176.179 176.870 0.298 0.000 1.023 209 L CA 0.259 55.227 54.840 0.214 0.000 0.812 209 L CB 1.694 43.848 42.059 0.157 0.000 1.223 209 L HN 0.510 nan 8.230 nan 0.000 0.421 210 S N 3.089 119.007 115.700 0.362 0.000 2.638 210 S HA 0.723 5.193 4.470 -0.000 0.000 0.302 210 S C -1.492 173.289 174.600 0.301 0.000 1.096 210 S CA -0.607 57.789 58.200 0.326 0.000 0.953 210 S CB 1.732 65.121 63.200 0.315 0.000 1.107 210 S HN 0.824 nan 8.310 nan 0.000 0.503 211 C N 2.868 122.288 119.300 0.200 0.000 2.608 211 C HA 0.740 5.200 4.460 -0.000 0.000 0.325 211 C C -1.251 173.757 174.990 0.030 0.000 1.147 211 C CA -0.620 58.407 59.018 0.015 0.000 1.359 211 C CB -0.261 27.505 27.740 0.044 0.000 1.912 211 C HN 0.945 nan 8.230 nan 0.000 0.466 212 L N 7.698 128.842 121.223 -0.131 0.000 2.333 212 L HA 0.723 5.063 4.340 -0.000 0.000 0.280 212 L C -0.654 176.044 176.870 -0.286 0.000 1.004 212 L CA -0.316 54.413 54.840 -0.187 0.000 0.820 212 L CB 1.390 43.365 42.059 -0.140 0.000 1.247 212 L HN 0.805 nan 8.230 nan 0.000 0.416 213 M N 5.032 124.441 119.600 -0.319 0.000 2.465 213 M HA 0.321 4.801 4.480 -0.000 0.000 0.316 213 M C -2.131 173.911 176.300 -0.431 0.000 1.121 213 M CA -0.504 54.507 55.300 -0.483 0.000 0.934 213 M CB 1.908 34.156 32.600 -0.588 0.000 1.692 213 M HN 0.681 nan 8.290 nan 0.000 0.444 214 Y N 3.298 123.191 120.300 -0.678 0.000 2.335 214 Y HA 0.434 4.984 4.550 -0.000 0.000 0.338 214 Y C -0.945 174.824 175.900 -0.217 0.000 0.977 214 Y CA -0.255 57.593 58.100 -0.419 0.000 1.114 214 Y CB 1.216 39.453 38.460 -0.370 0.000 1.182 214 Y HN 0.712 nan 8.280 nan 0.000 0.463 215 Q N 6.596 125.997 119.800 -0.665 0.000 2.341 215 Q HA 0.279 4.619 4.340 -0.000 0.000 0.268 215 Q C 0.705 176.419 176.000 -0.477 0.000 1.013 215 Q CA -0.722 54.886 55.803 -0.325 0.000 0.798 215 Q CB 1.089 29.726 28.738 -0.168 0.000 1.253 215 Q HN 0.989 nan 8.270 nan 0.000 0.457 216 R N 1.321 121.746 120.500 -0.125 0.000 2.115 216 R HA 0.067 4.407 4.340 -0.000 0.000 0.230 216 R C 0.364 176.710 176.300 0.076 0.000 1.111 216 R CA 0.759 56.873 56.100 0.024 0.000 0.976 216 R CB 0.220 30.587 30.300 0.112 0.000 0.870 216 R HN 0.272 nan 8.270 nan 0.000 0.445 217 S N -0.276 115.493 115.700 0.116 0.000 2.614 217 S HA 0.491 4.961 4.470 -0.000 0.000 0.288 217 S C -1.471 173.221 174.600 0.154 0.000 1.137 217 S CA -0.877 57.458 58.200 0.223 0.000 0.992 217 S CB 1.568 64.948 63.200 0.301 0.000 1.026 217 S HN 0.362 nan 8.310 nan 0.000 0.486 218 C N 3.810 123.100 119.300 -0.018 0.000 2.383 218 C HA 0.496 4.956 4.460 -0.000 0.000 0.330 218 C C -0.416 174.258 174.990 -0.526 0.000 1.168 218 C CA -1.212 57.703 59.018 -0.172 0.000 1.374 218 C CB 0.538 28.182 27.740 -0.159 0.000 2.014 218 C HN 0.873 nan 8.230 nan 0.000 0.439 219 D N 2.372 122.682 120.400 -0.151 0.000 2.422 219 D HA 0.200 4.840 4.640 -0.000 0.000 0.227 219 D C 0.814 177.171 176.300 0.095 0.000 1.190 219 D CA -0.221 53.791 54.000 0.020 0.000 0.905 219 D CB 0.615 41.620 40.800 0.341 0.000 1.034 219 D HN 0.456 nan 8.370 nan 0.000 0.507 220 L N 3.444 124.690 121.223 0.039 0.000 2.079 220 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 220 L C 2.510 179.559 176.870 0.298 0.000 1.081 220 L CA 1.890 56.826 54.840 0.160 0.000 0.752 220 L CB -0.323 41.749 42.059 0.022 0.000 0.896 220 L HN 0.569 nan 8.230 nan 0.000 0.433 221 G N -0.808 108.165 108.800 0.288 0.000 2.453 221 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 221 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 221 G C 1.551 176.541 174.900 0.150 0.000 1.201 221 G CA 0.938 46.165 45.100 0.212 0.000 0.784 221 G HN 0.290 nan 8.290 nan 0.000 0.545 222 L N -0.201 121.113 121.223 0.151 0.000 2.286 222 L HA 0.252 4.592 4.340 -0.000 0.000 0.203 222 L C 3.078 179.987 176.870 0.065 0.000 1.068 222 L CA 0.708 55.587 54.840 0.065 0.000 0.811 222 L CB -0.350 41.710 42.059 0.001 0.000 0.989 222 L HN 0.322 nan 8.230 nan 0.000 0.467 223 G N -0.146 108.716 108.800 0.104 0.000 2.404 223 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.213 223 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.213 223 G C 1.552 176.569 174.900 0.195 0.000 1.189 223 G CA 0.715 45.876 45.100 0.102 0.000 0.796 223 G HN 0.078 nan 8.290 nan 0.000 0.532 224 V N 2.266 122.312 119.914 0.220 0.000 2.317 224 V HA -0.160 3.960 4.120 -0.000 0.000 0.251 224 V C 0.292 176.517 176.094 0.218 0.000 1.065 224 V CA 2.381 64.835 62.300 0.256 0.000 1.049 224 V CB -1.191 30.852 31.823 0.367 0.000 0.651 224 V HN 0.303 nan 8.190 nan 0.000 0.450 225 P HA -0.116 nan 4.420 nan 0.000 0.217 225 P C 1.589 178.926 177.300 0.061 0.000 1.150 225 P CA 1.434 64.547 63.100 0.021 0.000 0.832 225 P CB -0.091 31.632 31.700 0.038 0.000 0.787 226 F N -0.149 119.776 119.950 -0.041 0.000 2.128 226 F HA -0.105 4.422 4.527 0.000 0.000 0.295 226 F C 2.014 177.783 175.800 -0.051 0.000 1.100 226 F CA 1.514 59.474 58.000 -0.067 0.000 1.260 226 F CB -1.447 37.523 39.000 -0.049 0.000 1.009 226 F HN -0.104 nan 8.300 nan 0.000 0.476 227 N N 0.390 119.219 118.700 0.215 0.000 2.104 227 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 227 N C 1.909 177.506 175.510 0.144 0.000 1.024 227 N CA 1.644 54.800 53.050 0.175 0.000 0.853 227 N CB -0.297 38.305 38.487 0.191 0.000 1.008 227 N HN 0.184 nan 8.380 nan 0.000 0.424 228 I N 0.735 121.368 120.570 0.105 0.000 2.179 228 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 228 I C 2.412 178.381 176.117 -0.247 0.000 1.088 228 I CA 1.043 62.365 61.300 0.037 0.000 1.357 228 I CB -0.393 37.565 38.000 -0.070 0.000 1.051 228 I HN 0.198 nan 8.210 nan 0.000 0.409 229 A N -0.399 122.258 122.820 -0.272 0.000 1.930 229 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 229 A C 2.476 179.880 177.584 -0.300 0.000 1.175 229 A CA 2.028 53.855 52.037 -0.349 0.000 0.627 229 A CB -0.749 18.004 19.000 -0.411 0.000 0.815 229 A HN 0.386 nan 8.150 nan 0.000 0.443 230 S N -1.532 114.028 115.700 -0.234 0.000 2.353 230 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 230 S C 1.902 176.329 174.600 -0.289 0.000 1.035 230 S CA 1.775 59.844 58.200 -0.219 0.000 1.025 230 S CB -0.533 62.590 63.200 -0.129 0.000 0.902 230 S HN 0.617 nan 8.310 nan 0.000 0.440 231 Y N 1.469 121.564 120.300 -0.342 0.000 2.293 231 Y HA 0.067 4.617 4.550 -0.000 0.000 0.291 231 Y C 2.606 178.172 175.900 -0.557 0.000 1.137 231 Y CA 0.807 58.632 58.100 -0.459 0.000 1.202 231 Y CB -0.559 37.501 38.460 -0.667 0.000 0.990 231 Y HN 0.379 nan 8.280 nan 0.000 0.537 232 A N 0.011 122.500 122.820 -0.552 0.000 1.902 232 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 232 A C 2.183 179.763 177.584 -0.006 0.000 1.181 232 A CA 1.511 53.362 52.037 -0.310 0.000 0.623 232 A CB -1.011 17.828 19.000 -0.268 0.000 0.818 232 A HN 0.467 nan 8.150 nan 0.000 0.443 233 L N -1.097 120.108 121.223 -0.029 0.000 2.056 233 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 233 L C 2.539 179.502 176.870 0.155 0.000 1.078 233 L CA 1.058 55.972 54.840 0.123 0.000 0.749 233 L CB -0.514 41.560 42.059 0.026 0.000 0.901 233 L HN 0.461 nan 8.230 nan 0.000 0.433 234 L N -0.402 120.833 121.223 0.020 0.000 2.042 234 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 234 L C 2.440 179.365 176.870 0.092 0.000 1.076 234 L CA 2.148 57.005 54.840 0.028 0.000 0.749 234 L CB -0.830 41.205 42.059 -0.039 0.000 0.893 234 L HN 0.163 nan 8.230 nan 0.000 0.432 235 T N -1.349 113.282 114.554 0.128 0.000 2.746 235 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 235 T C 1.788 176.533 174.700 0.074 0.000 1.039 235 T CA 1.487 63.682 62.100 0.159 0.000 1.142 235 T CB -0.465 68.482 68.868 0.131 0.000 0.866 235 T HN 0.470 nan 8.240 nan 0.000 0.444 236 H N 0.737 119.893 119.070 0.142 0.000 2.353 236 H HA 0.059 4.615 4.556 -0.000 0.000 0.300 236 H C 2.403 177.920 175.328 0.315 0.000 1.090 236 H CA 1.329 57.514 56.048 0.228 0.000 1.327 236 H CB -0.314 29.561 29.762 0.190 0.000 1.383 236 H HN 0.373 nan 8.280 nan 0.000 0.508 237 M N -0.003 119.776 119.600 0.298 0.000 2.065 237 M HA -0.165 4.315 4.480 -0.000 0.000 0.259 237 M C 2.552 178.827 176.300 -0.041 0.000 1.069 237 M CA 1.578 56.820 55.300 -0.097 0.000 1.110 237 M CB -0.310 31.981 32.600 -0.515 0.000 1.328 237 M HN 0.116 nan 8.290 nan 0.000 0.405 238 I N 0.074 120.615 120.570 -0.049 0.000 2.286 238 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 238 I C 2.692 178.788 176.117 -0.035 0.000 1.115 238 I CA 1.104 62.346 61.300 -0.096 0.000 1.392 238 I CB -0.580 37.268 38.000 -0.254 0.000 1.065 238 I HN 0.280 nan 8.210 nan 0.000 0.418 239 A N 0.713 123.554 122.820 0.036 0.000 1.902 239 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 239 A C 2.254 179.884 177.584 0.078 0.000 1.181 239 A CA 1.581 53.658 52.037 0.067 0.000 0.623 239 A CB -0.742 18.327 19.000 0.116 0.000 0.818 239 A HN 0.391 nan 8.150 nan 0.000 0.443 240 L N -0.158 121.129 121.223 0.108 0.000 2.017 240 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 240 L C 2.009 178.864 176.870 -0.026 0.000 1.073 240 L CA 1.717 56.577 54.840 0.033 0.000 0.745 240 L CB -0.359 41.622 42.059 -0.129 0.000 0.894 240 L HN 0.335 nan 8.230 nan 0.000 0.432 241 I N -0.302 120.263 120.570 -0.009 0.000 2.493 241 I HA -0.144 4.026 4.170 -0.000 0.000 0.254 241 I C 1.977 178.071 176.117 -0.038 0.000 1.160 241 I CA 1.623 62.906 61.300 -0.029 0.000 1.445 241 I CB -1.996 36.008 38.000 0.007 0.000 1.086 241 I HN 0.527 nan 8.210 nan 0.000 0.433 242 T N -3.594 110.940 114.554 -0.033 0.000 3.105 242 T HA 0.108 4.458 4.350 -0.000 0.000 0.253 242 T C 0.421 175.107 174.700 -0.023 0.000 1.047 242 T CA -0.247 61.830 62.100 -0.039 0.000 0.944 242 T CB -0.003 68.830 68.868 -0.059 0.000 1.016 242 T HN 0.135 nan 8.240 nan 0.000 0.544 243 D N 2.086 122.480 120.400 -0.010 0.000 2.772 243 D HA -0.127 4.513 4.640 -0.000 0.000 0.233 243 D C 0.283 176.591 176.300 0.013 0.000 1.143 243 D CA 1.590 55.592 54.000 0.002 0.000 0.700 243 D CB -1.735 39.060 40.800 -0.008 0.000 1.076 243 D HN 0.809 nan 8.370 nan 0.000 0.430 244 T N -3.191 111.378 114.554 0.025 0.000 2.940 244 T HA 0.636 4.986 4.350 -0.000 0.000 0.288 244 T C -0.129 174.611 174.700 0.066 0.000 1.045 244 T CA -0.982 61.139 62.100 0.035 0.000 1.018 244 T CB 2.981 71.864 68.868 0.025 0.000 1.151 244 T HN -0.035 nan 8.240 nan 0.000 0.529 245 E N 2.267 122.511 120.200 0.073 0.000 2.133 245 E HA 0.424 4.774 4.350 -0.000 0.000 0.274 245 E C -2.567 174.101 176.600 0.113 0.000 0.930 245 E CA -2.746 53.712 56.400 0.097 0.000 0.770 245 E CB 1.067 30.820 29.700 0.088 0.000 1.104 245 E HN 0.395 nan 8.360 nan 0.000 0.403 246 P HA 0.008 nan 4.420 nan 0.000 0.264 246 P C -0.655 176.727 177.300 0.137 0.000 1.193 246 P CA 0.422 63.544 63.100 0.037 0.000 0.763 246 P CB 1.220 32.786 31.700 -0.223 0.000 0.810 247 H N 2.145 121.249 119.070 0.057 0.000 2.143 247 H HA 0.346 4.902 4.556 -0.000 0.000 0.238 247 H C -0.157 175.231 175.328 0.099 0.000 0.914 247 H CA 0.537 56.635 56.048 0.084 0.000 1.154 247 H CB 0.903 30.727 29.762 0.104 0.000 1.359 247 H HN 0.489 nan 8.280 nan 0.000 0.493 248 E N -0.434 119.749 120.200 -0.028 0.000 2.366 248 E HA 0.312 4.662 4.350 -0.000 0.000 0.278 248 E C -1.862 174.831 176.600 0.155 0.000 0.923 248 E CA -1.024 55.340 56.400 -0.059 0.000 0.761 248 E CB 1.990 31.566 29.700 -0.207 0.000 1.231 248 E HN 0.118 nan 8.360 nan 0.000 0.443 249 F N 4.598 124.574 119.950 0.043 0.000 2.493 249 F HA 0.571 5.098 4.527 -0.000 0.000 0.329 249 F C -1.766 174.098 175.800 0.107 0.000 1.126 249 F CA -0.888 57.162 58.000 0.083 0.000 0.937 249 F CB 0.722 39.800 39.000 0.130 0.000 1.146 249 F HN 0.312 nan 8.300 nan 0.000 0.442 250 I N 6.734 126.908 120.570 -0.659 0.000 2.474 250 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 250 I C -1.366 174.205 176.117 -0.910 0.000 1.005 250 I CA -0.802 60.119 61.300 -0.631 0.000 1.113 250 I CB 1.777 39.594 38.000 -0.306 0.000 1.289 250 I HN 0.525 nan 8.210 nan 0.000 0.436 251 L N 5.917 126.740 121.223 -0.668 0.000 2.343 251 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 251 L C -0.768 175.878 176.870 -0.372 0.000 0.996 251 L CA -0.477 54.064 54.840 -0.497 0.000 0.831 251 L CB 1.342 43.224 42.059 -0.296 0.000 1.232 251 L HN 0.643 nan 8.230 nan 0.000 0.413 252 Q N 4.881 124.481 119.800 -0.334 0.000 2.307 252 Q HA 0.664 5.004 4.340 -0.000 0.000 0.262 252 Q C -1.362 174.332 176.000 -0.510 0.000 0.961 252 Q CA -0.063 55.557 55.803 -0.305 0.000 0.882 252 Q CB 1.448 30.141 28.738 -0.075 0.000 1.264 252 Q HN 0.747 nan 8.270 nan 0.000 0.446 253 M N 2.432 121.732 119.600 -0.501 0.000 2.537 253 M HA 0.577 5.057 4.480 -0.000 0.000 0.324 253 M C 0.583 176.566 176.300 -0.527 0.000 1.187 253 M CA -0.520 54.452 55.300 -0.546 0.000 0.993 253 M CB 1.965 34.316 32.600 -0.415 0.000 1.666 253 M HN 0.858 nan 8.290 nan 0.000 0.461 254 G N -0.265 108.261 108.800 -0.457 0.000 2.606 254 G HA2 0.006 3.966 3.960 -0.000 0.000 0.213 254 G HA3 0.006 3.966 3.960 -0.000 0.000 0.213 254 G C -0.288 174.649 174.900 0.061 0.000 2.020 254 G CA -0.039 44.961 45.100 -0.167 0.000 0.814 254 G HN 0.684 nan 8.290 nan 0.000 0.685 255 D N 2.001 122.551 120.400 0.250 0.000 2.402 255 D HA 0.437 5.077 4.640 -0.000 0.000 0.235 255 D C -0.074 176.341 176.300 0.191 0.000 1.226 255 D CA -0.182 53.997 54.000 0.299 0.000 0.918 255 D CB 0.565 41.531 40.800 0.275 0.000 1.043 255 D HN 0.251 nan 8.370 nan 0.000 0.506 256 A N 5.765 128.632 122.820 0.078 0.000 2.269 256 A HA 0.434 4.754 4.320 -0.000 0.000 0.302 256 A C -0.175 177.404 177.584 -0.009 0.000 1.266 256 A CA -0.532 51.467 52.037 -0.064 0.000 0.894 256 A CB 0.348 19.282 19.000 -0.110 0.000 1.147 256 A HN 0.734 nan 8.150 nan 0.000 0.537 257 H N -0.283 118.763 119.070 -0.039 0.000 2.946 257 H HA 0.740 5.296 4.556 -0.000 0.000 0.365 257 H C -1.895 173.389 175.328 -0.073 0.000 1.197 257 H CA -1.212 54.783 56.048 -0.088 0.000 1.131 257 H CB 1.399 31.049 29.762 -0.187 0.000 1.849 257 H HN 0.260 nan 8.280 nan 0.000 0.555 258 V N 2.468 122.405 119.914 0.038 0.000 2.407 258 V HA 0.141 4.261 4.120 -0.000 0.000 0.291 258 V C -0.724 175.378 176.094 0.013 0.000 1.018 258 V CA -0.735 61.608 62.300 0.073 0.000 0.842 258 V CB 0.718 32.584 31.823 0.071 0.000 0.996 258 V HN 0.612 nan 8.190 nan 0.000 0.426 259 Y N 4.336 124.649 120.300 0.023 0.000 2.578 259 Y HA 0.110 4.660 4.550 -0.000 0.000 0.339 259 Y C 1.920 177.763 175.900 -0.095 0.000 1.231 259 Y CA -0.012 58.002 58.100 -0.144 0.000 1.461 259 Y CB 0.632 38.786 38.460 -0.510 0.000 1.323 259 Y HN 0.527 nan 8.280 nan 0.000 0.590 260 R N 1.273 121.819 120.500 0.076 0.000 2.103 260 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 260 R C 1.009 177.357 176.300 0.079 0.000 1.142 260 R CA 1.707 57.843 56.100 0.061 0.000 0.960 260 R CB -0.780 29.548 30.300 0.047 0.000 0.858 260 R HN 0.800 nan 8.270 nan 0.000 0.439 261 D N -0.920 119.524 120.400 0.072 0.000 2.336 261 D HA -0.078 4.562 4.640 -0.000 0.000 0.229 261 D C 0.981 177.433 176.300 0.253 0.000 1.061 261 D CA 0.509 54.575 54.000 0.110 0.000 0.875 261 D CB -0.462 40.384 40.800 0.077 0.000 0.904 261 D HN 0.466 nan 8.370 nan 0.000 0.525 262 H N -0.877 118.261 119.070 0.113 0.000 2.750 262 H HA 0.153 4.709 4.556 0.000 0.000 0.263 262 H C 1.909 177.281 175.328 0.074 0.000 0.964 262 H CA -0.165 55.943 56.048 0.100 0.000 1.205 262 H CB 1.115 30.966 29.762 0.149 0.000 1.454 262 H HN -0.053 nan 8.280 nan 0.000 0.503 263 V N 1.526 121.550 119.914 0.183 0.000 2.231 263 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 263 V C 2.234 178.373 176.094 0.075 0.000 1.054 263 V CA 1.895 64.258 62.300 0.105 0.000 1.015 263 V CB -0.249 31.617 31.823 0.072 0.000 0.638 263 V HN 0.442 nan 8.190 nan 0.000 0.444 264 E N -0.571 119.670 120.200 0.068 0.000 2.077 264 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 264 E C 0.384 177.006 176.600 0.036 0.000 0.989 264 E CA 1.695 58.121 56.400 0.043 0.000 0.800 264 E CB -1.770 27.953 29.700 0.038 0.000 0.746 264 E HN 0.511 nan 8.360 nan 0.000 0.452 265 P HA -0.088 nan 4.420 nan 0.000 0.217 265 P C 1.617 178.928 177.300 0.019 0.000 1.150 265 P CA 0.936 64.050 63.100 0.024 0.000 0.832 265 P CB -0.055 31.654 31.700 0.015 0.000 0.787 266 L N -0.769 120.476 121.223 0.038 0.000 2.141 266 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 266 L C 2.228 179.108 176.870 0.016 0.000 1.094 266 L CA 1.422 56.284 54.840 0.037 0.000 0.763 266 L CB -0.681 41.410 42.059 0.054 0.000 0.908 266 L HN -0.024 nan 8.230 nan 0.000 0.437 267 K N -0.519 119.888 120.400 0.012 0.000 2.152 267 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 267 K C 2.048 178.634 176.600 -0.024 0.000 1.048 267 K CA 1.704 57.989 56.287 -0.004 0.000 0.933 267 K CB -0.228 32.272 32.500 0.000 0.000 0.721 267 K HN 0.273 nan 8.250 nan 0.000 0.447 268 T N 1.002 115.541 114.554 -0.026 0.000 2.777 268 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 268 T C 1.857 176.507 174.700 -0.083 0.000 1.040 268 T CA 1.171 63.240 62.100 -0.053 0.000 1.141 268 T CB -0.054 68.790 68.868 -0.040 0.000 0.868 268 T HN 0.320 nan 8.240 nan 0.000 0.444 269 Q N 0.377 120.147 119.800 -0.050 0.000 2.119 269 Q HA 0.016 4.356 4.340 -0.000 0.000 0.201 269 Q C 2.158 178.116 176.000 -0.071 0.000 0.972 269 Q CA 0.937 56.706 55.803 -0.056 0.000 0.847 269 Q CB -0.282 28.473 28.738 0.029 0.000 0.903 269 Q HN 0.479 nan 8.270 nan 0.000 0.433 270 L N 0.585 121.786 121.223 -0.037 0.000 2.261 270 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 270 L C 1.747 178.584 176.870 -0.055 0.000 1.114 270 L CA 1.113 55.938 54.840 -0.025 0.000 0.777 270 L CB -0.261 41.791 42.059 -0.011 0.000 0.910 270 L HN 0.289 nan 8.230 nan 0.000 0.440 271 E N -0.222 119.913 120.200 -0.108 0.000 2.427 271 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 271 E C 0.422 176.880 176.600 -0.236 0.000 1.028 271 E CA 0.046 56.362 56.400 -0.140 0.000 0.864 271 E CB 0.229 29.840 29.700 -0.147 0.000 0.813 271 E HN 0.451 nan 8.360 nan 0.000 0.514 272 R N 1.509 121.807 120.500 -0.336 0.000 2.410 272 R HA 0.208 4.548 4.340 -0.000 0.000 0.288 272 R C -0.013 176.117 176.300 -0.283 0.000 1.051 272 R CA -0.253 55.496 56.100 -0.584 0.000 1.021 272 R CB 1.033 30.735 30.300 -0.998 0.000 1.032 272 R HN 0.030 nan 8.270 nan 0.000 0.481 273 E N 4.012 124.129 120.200 -0.139 0.000 2.200 273 E HA 0.214 4.564 4.350 -0.000 0.000 0.283 273 E C -2.224 174.436 176.600 0.100 0.000 1.015 273 E CA -2.207 54.219 56.400 0.044 0.000 0.819 273 E CB 0.990 30.777 29.700 0.145 0.000 1.081 273 E HN 0.211 nan 8.360 nan 0.000 0.397 274 P HA 0.074 nan 4.420 nan 0.000 0.269 274 P C -1.057 176.091 177.300 -0.254 0.000 1.215 274 P CA -0.109 62.741 63.100 -0.416 0.000 0.780 274 P CB 0.613 31.567 31.700 -1.243 0.000 0.898 275 R N 1.314 121.719 120.500 -0.158 0.000 2.643 275 R HA 0.347 4.687 4.340 -0.000 0.000 0.272 275 R C -0.273 176.051 176.300 0.040 0.000 0.995 275 R CA -0.632 55.430 56.100 -0.064 0.000 1.032 275 R CB 0.195 30.429 30.300 -0.110 0.000 1.126 275 R HN 0.393 nan 8.270 nan 0.000 0.505 276 D N 1.492 121.932 120.400 0.067 0.000 2.472 276 D HA -0.047 4.593 4.640 -0.000 0.000 0.237 276 D C 0.001 176.376 176.300 0.125 0.000 1.141 276 D CA 0.653 54.692 54.000 0.064 0.000 0.875 276 D CB 0.259 41.080 40.800 0.034 0.000 1.192 276 D HN 0.116 nan 8.370 nan 0.000 0.450 277 F N 2.598 122.621 119.950 0.122 0.000 2.545 277 F HA 0.136 4.663 4.527 -0.000 0.000 0.348 277 F C -1.072 174.758 175.800 0.049 0.000 1.163 277 F CA -1.667 56.386 58.000 0.088 0.000 1.331 277 F CB -0.453 38.563 39.000 0.028 0.000 1.138 277 F HN 0.169 nan 8.300 nan 0.000 0.602 278 P HA 0.218 nan 4.420 nan 0.000 0.279 278 P C -1.273 176.034 177.300 0.013 0.000 1.282 278 P CA -0.517 62.650 63.100 0.111 0.000 0.788 278 P CB 1.178 32.925 31.700 0.078 0.000 1.139 279 K N -0.312 120.062 120.400 -0.043 0.000 2.267 279 K HA 0.549 4.869 4.320 -0.000 0.000 0.246 279 K C -0.764 175.712 176.600 -0.207 0.000 0.954 279 K CA -0.983 55.241 56.287 -0.106 0.000 0.824 279 K CB 1.541 34.002 32.500 -0.066 0.000 1.167 279 K HN 0.262 nan 8.250 nan 0.000 0.431 280 L N 1.997 123.018 121.223 -0.337 0.000 2.317 280 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 280 L C -1.223 175.323 176.870 -0.540 0.000 1.024 280 L CA -0.028 54.508 54.840 -0.506 0.000 0.810 280 L CB 0.853 42.434 42.059 -0.796 0.000 1.240 280 L HN 0.399 nan 8.230 nan 0.000 0.427 281 K N 3.773 123.852 120.400 -0.536 0.000 2.435 281 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 281 K C -1.709 174.581 176.600 -0.516 0.000 0.954 281 K CA -0.263 55.754 56.287 -0.450 0.000 0.820 281 K CB 1.583 33.966 32.500 -0.195 0.000 1.292 281 K HN 0.619 nan 8.250 nan 0.000 0.436 282 W N 0.088 121.337 121.300 -0.085 0.000 2.469 282 W HA 0.395 5.055 4.660 -0.000 0.000 0.320 282 W C 1.110 177.582 176.519 -0.078 0.000 1.086 282 W CA -0.737 56.542 57.345 -0.109 0.000 1.211 282 W CB 1.423 30.819 29.460 -0.108 0.000 1.298 282 W HN 0.784 nan 8.180 nan 0.000 0.525 283 A N 3.323 126.258 122.820 0.192 0.000 2.167 283 A HA 0.143 4.463 4.320 -0.000 0.000 0.214 283 A C 0.865 178.488 177.584 0.065 0.000 1.151 283 A CA 0.755 52.851 52.037 0.098 0.000 0.735 283 A CB -0.112 18.939 19.000 0.086 0.000 0.802 283 A HN 0.671 nan 8.150 nan 0.000 0.467 284 R N -1.021 119.514 120.500 0.059 0.000 2.869 284 R HA 0.485 4.825 4.340 -0.000 0.000 0.263 284 R C -0.380 175.885 176.300 -0.058 0.000 1.066 284 R CA -0.068 56.017 56.100 -0.026 0.000 0.960 284 R CB 1.522 31.767 30.300 -0.091 0.000 1.221 284 R HN 0.308 nan 8.270 nan 0.000 0.474 285 S N -0.244 115.401 115.700 -0.091 0.000 2.669 285 S HA 0.153 4.623 4.470 -0.000 0.000 0.270 285 S C 0.991 175.467 174.600 -0.206 0.000 1.225 285 S CA -0.705 57.431 58.200 -0.106 0.000 0.991 285 S CB 1.685 64.844 63.200 -0.069 0.000 0.987 285 S HN 0.772 nan 8.310 nan 0.000 0.552 286 K N 0.525 120.810 120.400 -0.192 0.000 2.063 286 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 286 K C 1.557 178.034 176.600 -0.206 0.000 1.048 286 K CA 1.973 58.119 56.287 -0.236 0.000 0.928 286 K CB -0.396 32.014 32.500 -0.151 0.000 0.713 286 K HN 0.681 nan 8.250 nan 0.000 0.442 287 E N 0.956 121.071 120.200 -0.141 0.000 2.077 287 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 287 E C 1.871 178.392 176.600 -0.131 0.000 0.989 287 E CA 1.665 57.996 56.400 -0.115 0.000 0.800 287 E CB -0.054 29.599 29.700 -0.079 0.000 0.746 287 E HN 0.449 nan 8.360 nan 0.000 0.452 288 E N 0.132 120.247 120.200 -0.142 0.000 2.047 288 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 288 E C 2.159 178.641 176.600 -0.196 0.000 0.987 288 E CA 0.916 57.233 56.400 -0.140 0.000 0.799 288 E CB -0.171 29.456 29.700 -0.121 0.000 0.752 288 E HN 0.260 nan 8.360 nan 0.000 0.449 289 I N -0.055 120.331 120.570 -0.307 0.000 2.315 289 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 289 I C 2.046 177.963 176.117 -0.334 0.000 1.117 289 I CA 1.099 62.127 61.300 -0.454 0.000 1.404 289 I CB -0.470 37.002 38.000 -0.879 0.000 1.071 289 I HN 0.354 nan 8.210 nan 0.000 0.419 290 G N 1.224 109.868 108.800 -0.260 0.000 5.353 290 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.283 290 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.283 290 G C 0.026 174.843 174.900 -0.138 0.000 1.457 290 G CA 0.550 45.551 45.100 -0.164 0.000 0.951 290 G HN 0.537 nan 8.290 nan 0.000 0.731 291 D N -1.030 119.301 120.400 -0.116 0.000 2.798 291 D HA 0.627 5.267 4.640 -0.000 0.000 0.308 291 D C 0.945 177.284 176.300 0.065 0.000 1.187 291 D CA -0.275 53.704 54.000 -0.035 0.000 1.033 291 D CB 0.114 40.907 40.800 -0.011 0.000 1.445 291 D HN 0.536 nan 8.370 nan 0.000 0.550 292 I N -0.043 120.606 120.570 0.132 0.000 2.700 292 I HA -0.109 4.061 4.170 -0.000 0.000 0.261 292 I C 0.516 176.796 176.117 0.273 0.000 1.219 292 I CA 1.408 62.852 61.300 0.240 0.000 1.463 292 I CB -0.329 37.728 38.000 0.095 0.000 1.092 292 I HN 0.300 nan 8.210 nan 0.000 0.452 293 D N -0.399 120.103 120.400 0.171 0.000 2.349 293 D HA 0.154 4.794 4.640 -0.000 0.000 0.214 293 D C 1.787 178.171 176.300 0.141 0.000 1.063 293 D CA 0.674 54.769 54.000 0.158 0.000 0.847 293 D CB 0.272 41.133 40.800 0.102 0.000 0.933 293 D HN 0.447 nan 8.370 nan 0.000 0.513 294 G N -0.096 108.762 108.800 0.098 0.000 3.233 294 G HA2 0.080 4.040 3.960 -0.000 0.000 0.234 294 G HA3 0.080 4.040 3.960 -0.000 0.000 0.234 294 G C 0.270 175.127 174.900 -0.072 0.000 1.137 294 G CA -0.337 44.746 45.100 -0.029 0.000 0.763 294 G HN -0.016 nan 8.290 nan 0.000 0.549 295 F N 1.060 121.013 119.950 0.006 0.000 2.418 295 F HA 0.494 5.021 4.527 -0.000 0.000 0.341 295 F C 0.821 176.706 175.800 0.141 0.000 1.120 295 F CA -0.012 58.017 58.000 0.047 0.000 1.232 295 F CB 1.187 40.255 39.000 0.114 0.000 1.175 295 F HN -0.206 nan 8.300 nan 0.000 0.569 296 K N 0.852 121.472 120.400 0.367 0.000 2.435 296 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 296 K C 0.357 177.206 176.600 0.414 0.000 0.954 296 K CA -0.875 55.587 56.287 0.292 0.000 0.820 296 K CB 2.425 35.023 32.500 0.164 0.000 1.292 296 K HN 0.283 nan 8.250 nan 0.000 0.436 297 V N 1.717 121.788 119.914 0.261 0.000 2.282 297 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 297 V C 1.979 178.255 176.094 0.304 0.000 1.057 297 V CA 2.040 64.460 62.300 0.200 0.000 1.032 297 V CB -0.562 31.286 31.823 0.042 0.000 0.645 297 V HN 0.854 nan 8.190 nan 0.000 0.447 298 E N -0.147 120.182 120.200 0.216 0.000 2.463 298 E HA -0.225 4.125 4.350 -0.000 0.000 0.201 298 E C 1.279 178.010 176.600 0.218 0.000 1.045 298 E CA 1.078 57.585 56.400 0.178 0.000 0.872 298 E CB -0.510 29.257 29.700 0.111 0.000 0.797 298 E HN 0.596 nan 8.360 nan 0.000 0.538 299 D N 0.391 120.981 120.400 0.316 0.000 2.277 299 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 299 D C -0.155 176.305 176.300 0.266 0.000 0.962 299 D CA 0.396 54.549 54.000 0.256 0.000 0.865 299 D CB -0.137 40.781 40.800 0.197 0.000 0.939 299 D HN 0.150 nan 8.370 nan 0.000 0.510 300 F N 1.200 121.284 119.950 0.224 0.000 2.439 300 F HA 0.162 4.689 4.527 -0.000 0.000 0.356 300 F C 0.394 176.150 175.800 -0.073 0.000 1.161 300 F CA -0.456 57.564 58.000 0.034 0.000 1.151 300 F CB 0.675 39.670 39.000 -0.009 0.000 1.222 300 F HN -0.390 nan 8.300 nan 0.000 0.558 301 V N 5.271 125.161 119.914 -0.040 0.000 2.304 301 V HA 0.229 4.349 4.120 -0.000 0.000 0.269 301 V C -0.088 175.932 176.094 -0.123 0.000 1.036 301 V CA -0.704 61.564 62.300 -0.053 0.000 0.840 301 V CB 0.968 32.760 31.823 -0.051 0.000 1.036 301 V HN 0.372 nan 8.190 nan 0.000 0.466 302 V N 6.409 126.268 119.914 -0.091 0.000 2.364 302 V HA 0.348 4.468 4.120 -0.000 0.000 0.272 302 V C 0.385 176.445 176.094 -0.057 0.000 1.036 302 V CA -0.452 61.776 62.300 -0.120 0.000 0.880 302 V CB 1.108 32.839 31.823 -0.153 0.000 0.991 302 V HN 0.986 nan 8.190 nan 0.000 0.460 303 E N 3.575 123.741 120.200 -0.056 0.000 2.207 303 E HA 0.667 5.017 4.350 -0.000 0.000 0.270 303 E C 0.618 177.229 176.600 0.017 0.000 0.927 303 E CA -0.378 56.014 56.400 -0.014 0.000 0.799 303 E CB 1.946 31.629 29.700 -0.028 0.000 1.172 303 E HN 0.799 nan 8.360 nan 0.000 0.404 304 G N 1.762 110.584 108.800 0.037 0.000 2.136 304 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.242 304 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.242 304 G C -0.433 174.533 174.900 0.110 0.000 0.989 304 G CA 0.342 45.471 45.100 0.047 0.000 0.682 304 G HN 0.686 nan 8.290 nan 0.000 0.522 305 Y N 1.261 121.542 120.300 -0.033 0.000 2.480 305 Y HA 0.494 5.044 4.550 -0.000 0.000 0.341 305 Y C 0.627 176.499 175.900 -0.046 0.000 1.031 305 Y CA -0.235 57.848 58.100 -0.028 0.000 1.295 305 Y CB 0.415 38.853 38.460 -0.037 0.000 1.162 305 Y HN 0.081 nan 8.280 nan 0.000 0.523 306 K N 9.081 129.304 120.400 -0.295 0.000 2.842 306 K HA 0.273 4.593 4.320 -0.000 0.000 0.176 306 K C -2.816 173.478 176.600 -0.511 0.000 1.080 306 K CA -1.713 54.339 56.287 -0.391 0.000 0.954 306 K CB 0.927 33.282 32.500 -0.241 0.000 1.203 306 K HN 0.445 nan 8.250 nan 0.000 0.611 307 P HA 0.176 nan 4.420 nan 0.000 0.278 307 P C -0.455 176.645 177.300 -0.334 0.000 1.258 307 P CA -0.538 62.278 63.100 -0.473 0.000 0.811 307 P CB 0.886 32.248 31.700 -0.564 0.000 1.063 308 W N 0.105 121.318 121.300 -0.146 0.000 1.870 308 W HA 0.446 5.106 4.660 0.000 0.000 0.428 308 W C 1.481 177.951 176.519 -0.083 0.000 1.853 308 W CA 0.243 57.530 57.345 -0.098 0.000 2.054 308 W CB -0.354 29.066 29.460 -0.067 0.000 1.431 308 W HN 0.367 nan 8.180 nan 0.000 0.739 309 G N 0.497 109.450 108.800 0.254 0.000 2.636 309 G HA2 0.244 4.204 3.960 -0.000 0.000 0.246 309 G HA3 0.244 4.204 3.960 -0.000 0.000 0.246 309 G C -0.494 174.460 174.900 0.090 0.000 1.216 309 G CA -0.791 44.379 45.100 0.117 0.000 0.854 309 G HN 0.439 nan 8.290 nan 0.000 0.572 310 K N -0.798 119.632 120.400 0.050 0.000 2.258 310 K HA 0.388 4.708 4.320 -0.000 0.000 0.264 310 K C -0.619 176.000 176.600 0.031 0.000 1.007 310 K CA -0.159 56.152 56.287 0.040 0.000 0.941 310 K CB 0.999 33.507 32.500 0.014 0.000 0.966 310 K HN 0.266 nan 8.250 nan 0.000 0.480 311 I N 2.386 122.971 120.570 0.025 0.000 2.439 311 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 311 I C -0.864 175.245 176.117 -0.014 0.000 1.021 311 I CA -1.052 60.252 61.300 0.008 0.000 1.091 311 I CB 1.769 39.777 38.000 0.013 0.000 1.242 311 I HN 0.638 nan 8.210 nan 0.000 0.439 312 D N 8.461 128.849 120.400 -0.020 0.000 2.383 312 D HA 0.390 5.030 4.640 -0.000 0.000 0.252 312 D C -0.266 176.002 176.300 -0.052 0.000 1.166 312 D CA 0.483 54.463 54.000 -0.032 0.000 0.879 312 D CB 1.376 42.163 40.800 -0.021 0.000 1.164 312 D HN 0.357 nan 8.370 nan 0.000 0.462 313 M N 1.659 121.209 119.600 -0.083 0.000 2.277 313 M HA 0.160 4.640 4.480 -0.000 0.000 0.282 313 M C -0.287 175.989 176.300 -0.039 0.000 1.074 313 M CA -0.757 54.459 55.300 -0.141 0.000 0.954 313 M CB 3.177 35.489 32.600 -0.480 0.000 1.672 313 M HN 0.057 nan 8.290 nan 0.000 0.471 314 K N 3.520 123.969 120.400 0.081 0.000 2.249 314 K HA 0.474 4.794 4.320 -0.000 0.000 0.280 314 K C -0.836 175.813 176.600 0.083 0.000 1.033 314 K CA -0.315 56.004 56.287 0.053 0.000 0.946 314 K CB 1.247 33.765 32.500 0.030 0.000 1.005 314 K HN 0.796 nan 8.250 nan 0.000 0.469 315 M N 2.998 122.569 119.600 -0.047 0.000 2.233 315 M HA 0.133 4.613 4.480 -0.000 0.000 0.355 315 M C -0.929 175.242 176.300 -0.216 0.000 1.191 315 M CA -0.067 55.149 55.300 -0.141 0.000 1.101 315 M CB 1.264 33.758 32.600 -0.177 0.000 1.592 315 M HN 0.532 nan 8.290 nan 0.000 0.461 316 S N 4.022 119.495 115.700 -0.380 0.000 2.430 316 S HA 0.538 5.008 4.470 -0.000 0.000 0.289 316 S C 0.165 174.639 174.600 -0.211 0.000 1.143 316 S CA -0.836 57.172 58.200 -0.319 0.000 1.067 316 S CB 0.979 63.882 63.200 -0.495 0.000 0.964 316 S HN 0.797 nan 8.310 nan 0.000 0.485 317 A N 0.000 122.743 122.820 -0.128 0.000 2.254 317 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 317 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 317 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486