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 3p2k_1_D DATA FIRST_RESID 2 DATA SEQUENCE LILKGTKTVD LSKDELTEII GQFDRVHIDL GTGDGRNIYK LAINDQNTFY DATA SEQUENCE IGIDPVKENL FDISKKIIKK PSKGGLSNVV FVIAAAESLP FELKNIADSI DATA SEQUENCE SILFPWGTLL EYVIKPNRDI LSNVADLAKK EAHFEFVTTY XXXXXXXXXX DATA SEQUENCE XXXXXXXXKA YFLSEQYKAE LSNSGFRIDD VKELDNEYVK QFNSLWAKRL DATA SEQUENCE AFGRKRSFFR VSGHV 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.899 176.870 0.049 0.000 1.165 2 L CA 0.000 54.852 54.840 0.021 0.000 0.813 2 L CB 0.000 42.071 42.059 0.020 0.000 0.961 3 I N 0.788 121.397 120.570 0.066 0.000 3.516 3 I HA 0.785 4.956 4.170 0.002 0.000 0.297 3 I C -1.753 174.433 176.117 0.115 0.000 1.139 3 I CA -1.159 60.201 61.300 0.099 0.000 1.020 3 I CB 1.991 40.048 38.000 0.095 0.000 1.341 3 I HN 0.418 nan 8.210 nan 0.000 0.490 4 L N 2.370 123.687 121.223 0.156 0.000 2.372 4 L HA 0.558 4.899 4.340 0.002 0.000 0.273 4 L C -1.171 175.780 176.870 0.135 0.000 0.989 4 L CA -0.261 54.674 54.840 0.159 0.000 0.841 4 L CB 1.012 43.207 42.059 0.227 0.000 1.225 4 L HN 0.483 nan 8.230 nan 0.000 0.414 5 K N 4.498 124.937 120.400 0.066 0.000 2.464 5 K HA 0.686 5.007 4.320 0.002 0.000 0.252 5 K C 0.361 176.952 176.600 -0.015 0.000 1.000 5 K CA 0.244 56.555 56.287 0.040 0.000 0.951 5 K CB 1.337 33.858 32.500 0.033 0.000 1.183 5 K HN 0.870 nan 8.250 nan 0.000 0.445 6 G N 1.951 110.738 108.800 -0.022 0.000 2.498 6 G HA2 -0.360 3.601 3.960 0.002 0.000 0.245 6 G HA3 -0.360 3.601 3.960 0.002 0.000 0.245 6 G C 0.611 175.346 174.900 -0.275 0.000 1.204 6 G CA 0.237 45.275 45.100 -0.103 0.000 0.933 6 G HN 0.456 nan 8.290 nan 0.000 0.574 7 T N -1.208 113.067 114.554 -0.465 0.000 3.169 7 T HA 0.413 4.764 4.350 0.002 0.000 0.250 7 T C 0.707 175.030 174.700 -0.627 0.000 1.111 7 T CA 1.539 62.993 62.100 -1.077 0.000 1.010 7 T CB 0.141 68.409 68.868 -0.999 0.000 0.984 7 T HN 0.635 nan 8.240 nan 0.000 0.537 8 K N 1.699 121.938 120.400 -0.269 0.000 2.206 8 K HA 0.415 4.736 4.320 0.002 0.000 0.264 8 K C -0.905 175.688 176.600 -0.013 0.000 0.967 8 K CA -0.491 55.737 56.287 -0.098 0.000 0.844 8 K CB 1.156 33.617 32.500 -0.065 0.000 1.099 8 K HN 0.015 nan 8.250 nan 0.000 0.441 9 T N 3.179 117.755 114.554 0.036 0.000 2.806 9 T HA 0.359 4.710 4.350 0.002 0.000 0.290 9 T C -0.317 174.412 174.700 0.047 0.000 0.966 9 T CA -0.742 61.396 62.100 0.064 0.000 1.060 9 T CB 0.837 69.756 68.868 0.084 0.000 0.927 9 T HN 0.422 nan 8.240 nan 0.000 0.485 10 V N -0.118 119.826 119.914 0.051 0.000 3.141 10 V HA 0.640 4.761 4.120 0.002 0.000 0.312 10 V C -0.736 175.384 176.094 0.043 0.000 1.157 10 V CA -1.203 61.123 62.300 0.042 0.000 1.041 10 V CB 2.324 34.170 31.823 0.037 0.000 1.071 10 V HN 0.716 nan 8.190 nan 0.000 0.441 11 D N 1.414 121.835 120.400 0.036 0.000 2.329 11 D HA 0.491 5.133 4.640 0.002 0.000 0.232 11 D C -1.378 174.940 176.300 0.030 0.000 1.088 11 D CA -0.148 53.871 54.000 0.032 0.000 0.835 11 D CB 1.831 42.651 40.800 0.033 0.000 1.078 11 D HN 0.487 nan 8.370 nan 0.000 0.495 12 L N 2.908 124.145 121.223 0.024 0.000 2.309 12 L HA 0.277 4.618 4.340 0.002 0.000 0.282 12 L C 0.192 177.066 176.870 0.007 0.000 1.036 12 L CA -0.309 54.545 54.840 0.024 0.000 0.806 12 L CB 1.624 43.703 42.059 0.034 0.000 1.220 12 L HN 0.297 nan 8.230 nan 0.000 0.429 13 S N 2.313 118.025 115.700 0.021 0.000 2.616 13 S HA 0.338 4.809 4.470 0.002 0.000 0.277 13 S C 0.932 175.544 174.600 0.021 0.000 1.234 13 S CA -0.630 57.587 58.200 0.028 0.000 1.028 13 S CB 1.583 64.813 63.200 0.050 0.000 0.988 13 S HN 0.588 nan 8.310 nan 0.000 0.522 14 K N 1.756 122.175 120.400 0.033 0.000 2.089 14 K HA -0.229 4.092 4.320 0.002 0.000 0.210 14 K C 0.998 177.616 176.600 0.029 0.000 1.048 14 K CA 2.567 58.875 56.287 0.036 0.000 0.926 14 K CB -1.022 31.540 32.500 0.105 0.000 0.714 14 K HN 0.788 nan 8.250 nan 0.000 0.448 15 D N 0.265 120.688 120.400 0.039 0.000 2.116 15 D HA -0.186 4.456 4.640 0.002 0.000 0.193 15 D C 1.676 177.983 176.300 0.013 0.000 0.998 15 D CA 1.841 55.856 54.000 0.026 0.000 0.836 15 D CB -0.219 40.599 40.800 0.030 0.000 0.951 15 D HN 0.487 nan 8.370 nan 0.000 0.449 16 E N -0.230 119.980 120.200 0.018 0.000 2.110 16 E HA -0.138 4.213 4.350 0.002 0.000 0.193 16 E C 2.002 178.604 176.600 0.005 0.000 0.988 16 E CA 0.366 56.777 56.400 0.017 0.000 0.804 16 E CB -0.113 29.605 29.700 0.029 0.000 0.745 16 E HN 0.182 nan 8.360 nan 0.000 0.458 17 L N 0.985 122.206 121.223 -0.002 0.000 2.027 17 L HA -0.135 4.206 4.340 0.002 0.000 0.206 17 L C 2.209 179.025 176.870 -0.090 0.000 1.074 17 L CA 1.902 56.722 54.840 -0.033 0.000 0.745 17 L CB -0.655 41.395 42.059 -0.016 0.000 0.898 17 L HN 0.008 nan 8.230 nan 0.000 0.433 18 T N -0.644 113.877 114.554 -0.055 0.000 2.746 18 T HA -0.236 4.116 4.350 0.002 0.000 0.267 18 T C 1.652 176.310 174.700 -0.070 0.000 1.039 18 T CA 1.536 63.599 62.100 -0.063 0.000 1.142 18 T CB -0.271 68.581 68.868 -0.027 0.000 0.866 18 T HN 0.526 nan 8.240 nan 0.000 0.444 19 E N 0.935 121.108 120.200 -0.045 0.000 2.013 19 E HA -0.179 4.172 4.350 0.002 0.000 0.202 19 E C 2.130 178.700 176.600 -0.050 0.000 1.018 19 E CA 1.557 57.935 56.400 -0.036 0.000 0.834 19 E CB -0.325 29.367 29.700 -0.013 0.000 0.770 19 E HN 0.506 nan 8.360 nan 0.000 0.459 20 I N 0.914 121.455 120.570 -0.048 0.000 2.361 20 I HA -0.256 3.916 4.170 0.002 0.000 0.251 20 I C 2.518 178.566 176.117 -0.116 0.000 1.133 20 I CA 0.788 62.075 61.300 -0.021 0.000 1.413 20 I CB -0.214 37.823 38.000 0.061 0.000 1.073 20 I HN 0.270 nan 8.210 nan 0.000 0.424 21 I N 0.864 121.249 120.570 -0.309 0.000 2.361 21 I HA -0.192 3.979 4.170 0.002 0.000 0.251 21 I C 2.411 178.458 176.117 -0.117 0.000 1.133 21 I CA 1.364 62.416 61.300 -0.413 0.000 1.413 21 I CB -0.566 37.175 38.000 -0.432 0.000 1.073 21 I HN 0.288 nan 8.210 nan 0.000 0.424 22 G N -0.051 108.693 108.800 -0.093 0.000 2.708 22 G HA2 -0.143 3.818 3.960 0.002 0.000 0.210 22 G HA3 -0.143 3.818 3.960 0.002 0.000 0.210 22 G C 1.195 176.032 174.900 -0.105 0.000 1.141 22 G CA 0.098 45.155 45.100 -0.072 0.000 0.788 22 G HN 0.338 nan 8.290 nan 0.000 0.531 23 Q N -0.258 119.441 119.800 -0.168 0.000 2.246 23 Q HA 0.275 4.617 4.340 0.002 0.000 0.202 23 Q C -0.839 174.685 176.000 -0.792 0.000 0.883 23 Q CA 0.076 55.623 55.803 -0.428 0.000 0.952 23 Q CB 0.296 28.736 28.738 -0.496 0.000 1.078 23 Q HN 0.481 nan 8.270 nan 0.000 0.493 24 F N -0.232 119.705 119.950 -0.021 0.000 2.581 24 F HA 0.278 4.806 4.527 0.003 0.000 0.311 24 F C 0.778 176.570 175.800 -0.014 0.000 1.113 24 F CA -1.031 56.975 58.000 0.010 0.000 0.935 24 F CB 1.704 40.752 39.000 0.080 0.000 1.232 24 F HN -0.222 nan 8.300 nan 0.000 0.445 25 D N 0.909 121.407 120.400 0.163 0.000 2.137 25 D HA 0.002 4.643 4.640 0.002 0.000 0.202 25 D C 0.569 176.913 176.300 0.073 0.000 0.970 25 D CA 1.071 55.118 54.000 0.079 0.000 0.837 25 D CB 0.327 41.159 40.800 0.054 0.000 0.981 25 D HN 0.371 nan 8.370 nan 0.000 0.475 26 R N 0.269 120.821 120.500 0.087 0.000 2.711 26 R HA 0.581 4.922 4.340 0.002 0.000 0.284 26 R C -1.063 175.253 176.300 0.027 0.000 0.968 26 R CA -0.624 55.502 56.100 0.043 0.000 0.924 26 R CB 2.911 33.221 30.300 0.017 0.000 1.162 26 R HN -0.197 nan 8.270 nan 0.000 0.465 27 V N 2.576 122.500 119.914 0.016 0.000 2.409 27 V HA 0.203 4.324 4.120 0.002 0.000 0.290 27 V C -0.867 175.226 176.094 -0.002 0.000 1.017 27 V CA -0.757 61.557 62.300 0.023 0.000 0.841 27 V CB 1.238 33.093 31.823 0.054 0.000 1.003 27 V HN 0.724 nan 8.190 nan 0.000 0.426 28 H N 4.825 123.770 119.070 -0.207 0.000 2.457 28 H HA 0.729 5.286 4.556 0.002 0.000 0.335 28 H C -0.993 174.320 175.328 -0.026 0.000 1.115 28 H CA -0.535 55.429 56.048 -0.139 0.000 1.219 28 H CB 1.465 31.079 29.762 -0.247 0.000 1.471 28 H HN 0.594 nan 8.280 nan 0.000 0.491 29 I N 3.980 124.281 120.570 -0.448 0.000 2.433 29 I HA 0.134 4.305 4.170 0.002 0.000 0.292 29 I C -0.851 175.165 176.117 -0.168 0.000 1.001 29 I CA -0.638 60.569 61.300 -0.154 0.000 1.119 29 I CB 1.609 39.574 38.000 -0.057 0.000 1.289 29 I HN 0.678 nan 8.210 nan 0.000 0.438 30 D N 7.305 127.780 120.400 0.124 0.000 2.462 30 D HA 0.236 4.877 4.640 0.002 0.000 0.249 30 D C -0.861 175.522 176.300 0.138 0.000 1.117 30 D CA -0.528 53.590 54.000 0.197 0.000 0.900 30 D CB 0.902 41.891 40.800 0.315 0.000 1.039 30 D HN 0.163 nan 8.370 nan 0.000 0.516 31 L N 2.961 124.246 121.223 0.105 0.000 2.410 31 L HA 0.429 4.770 4.340 0.002 0.000 0.273 31 L C 1.299 178.206 176.870 0.062 0.000 1.152 31 L CA 0.993 55.887 54.840 0.090 0.000 0.855 31 L CB 0.690 42.807 42.059 0.097 0.000 1.129 31 L HN 0.647 nan 8.230 nan 0.000 0.463 32 G N 2.564 111.393 108.800 0.047 0.000 2.289 32 G HA2 -0.310 3.651 3.960 0.002 0.000 0.280 32 G HA3 -0.310 3.651 3.960 0.002 0.000 0.280 32 G C 0.751 175.637 174.900 -0.024 0.000 1.089 32 G CA 0.537 45.636 45.100 -0.002 0.000 0.939 32 G HN 0.892 nan 8.290 nan 0.000 0.499 33 T N -0.645 113.922 114.554 0.021 0.000 3.113 33 T HA 0.373 4.725 4.350 0.002 0.000 0.263 33 T C 2.351 177.052 174.700 0.002 0.000 1.143 33 T CA 2.244 64.376 62.100 0.053 0.000 1.090 33 T CB -0.577 68.379 68.868 0.147 0.000 0.922 33 T HN 2.375 nan 8.240 nan 0.000 0.521 34 G N 1.753 110.511 108.800 -0.070 0.000 2.574 34 G HA2 -0.395 3.566 3.960 0.002 0.000 0.286 34 G HA3 -0.395 3.566 3.960 0.002 0.000 0.286 34 G C 0.418 175.257 174.900 -0.102 0.000 1.212 34 G CA 0.579 45.612 45.100 -0.111 0.000 0.979 34 G HN 0.576 nan 8.290 nan 0.000 0.557 35 D N 0.822 121.181 120.400 -0.069 0.000 2.317 35 D HA 0.342 4.984 4.640 0.002 0.000 0.211 35 D C 1.912 178.161 176.300 -0.085 0.000 0.966 35 D CA 1.606 55.559 54.000 -0.078 0.000 0.876 35 D CB -0.560 40.220 40.800 -0.034 0.000 0.927 35 D HN 2.278 nan 8.370 nan 0.000 0.519 36 G N 0.276 109.070 108.800 -0.010 0.000 2.144 36 G HA2 -0.324 3.637 3.960 0.002 0.000 0.218 36 G HA3 -0.324 3.637 3.960 0.002 0.000 0.218 36 G C 1.131 176.153 174.900 0.203 0.000 0.988 36 G CA 0.226 45.407 45.100 0.135 0.000 0.659 36 G HN 0.404 nan 8.290 nan 0.000 0.522 37 R N -0.225 120.344 120.500 0.116 0.000 2.075 37 R HA 0.063 4.404 4.340 0.002 0.000 0.220 37 R C 2.292 178.670 176.300 0.130 0.000 1.118 37 R CA 0.885 57.044 56.100 0.098 0.000 0.986 37 R CB -0.370 29.953 30.300 0.038 0.000 0.884 37 R HN 0.301 nan 8.270 nan 0.000 0.439 38 N N 1.449 120.234 118.700 0.143 0.000 2.091 38 N HA -0.218 4.523 4.740 0.002 0.000 0.193 38 N C 1.780 177.329 175.510 0.065 0.000 1.021 38 N CA 1.350 54.495 53.050 0.158 0.000 0.862 38 N CB -0.199 38.442 38.487 0.256 0.000 1.018 38 N HN 0.211 nan 8.380 nan 0.000 0.429 39 I N -0.352 120.265 120.570 0.079 0.000 2.286 39 I HA -0.271 3.901 4.170 0.002 0.000 0.245 39 I C 2.100 178.115 176.117 -0.170 0.000 1.104 39 I CA 0.755 62.025 61.300 -0.050 0.000 1.397 39 I CB -0.091 37.961 38.000 0.086 0.000 1.072 39 I HN 0.080 nan 8.210 nan 0.000 0.417 40 Y N 1.648 121.879 120.300 -0.115 0.000 2.165 40 Y HA -0.348 4.204 4.550 0.003 0.000 0.286 40 Y C 2.547 178.340 175.900 -0.179 0.000 1.155 40 Y CA 1.993 60.016 58.100 -0.128 0.000 1.164 40 Y CB -0.124 38.317 38.460 -0.032 0.000 0.978 40 Y HN 0.016 nan 8.280 nan 0.000 0.513 41 K N -0.368 120.032 120.400 0.001 0.000 2.097 41 K HA -0.163 4.158 4.320 0.002 0.000 0.205 41 K C 1.802 178.248 176.600 -0.257 0.000 1.050 41 K CA 1.362 57.591 56.287 -0.096 0.000 0.938 41 K CB -0.197 32.270 32.500 -0.055 0.000 0.718 41 K HN 0.308 nan 8.250 nan 0.000 0.442 42 L N 0.985 121.981 121.223 -0.379 0.000 2.056 42 L HA -0.078 4.264 4.340 0.002 0.000 0.207 42 L C 2.464 178.868 176.870 -0.777 0.000 1.078 42 L CA 1.873 56.376 54.840 -0.562 0.000 0.749 42 L CB -0.849 40.775 42.059 -0.726 0.000 0.901 42 L HN 0.194 nan 8.230 nan 0.000 0.433 43 A N -0.869 121.369 122.820 -0.970 0.000 1.933 43 A HA -0.216 4.105 4.320 0.002 0.000 0.218 43 A C 2.306 179.686 177.584 -0.341 0.000 1.175 43 A CA 1.941 53.578 52.037 -0.666 0.000 0.628 43 A CB -0.717 17.939 19.000 -0.574 0.000 0.814 43 A HN 0.339 nan 8.150 nan 0.000 0.444 44 I N 0.491 120.830 120.570 -0.385 0.000 2.141 44 I HA -0.153 4.018 4.170 0.002 0.000 0.236 44 I C 0.615 176.642 176.117 -0.150 0.000 1.071 44 I CA 1.290 62.426 61.300 -0.273 0.000 1.345 44 I CB -0.277 37.528 38.000 -0.325 0.000 1.066 44 I HN 0.278 nan 8.210 nan 0.000 0.406 45 N N 2.044 120.660 118.700 -0.140 0.000 2.542 45 N HA 0.090 4.831 4.740 0.002 0.000 0.234 45 N C -0.447 175.032 175.510 -0.051 0.000 1.257 45 N CA 1.043 54.042 53.050 -0.085 0.000 0.883 45 N CB -0.750 37.687 38.487 -0.085 0.000 1.197 45 N HN 0.641 nan 8.380 nan 0.000 0.488 46 D N 0.133 120.518 120.400 -0.025 0.000 4.407 46 D HA 0.002 4.643 4.640 0.002 0.000 0.224 46 D C 0.369 176.737 176.300 0.114 0.000 1.474 46 D CA -0.493 53.538 54.000 0.051 0.000 0.954 46 D CB -0.825 nan 40.800 nan 0.000 1.323 46 D HN -0.107 nan 8.370 nan 0.000 0.911 47 Q N -0.299 119.552 119.800 0.085 0.000 2.547 47 Q HA 0.032 4.373 4.340 0.002 0.000 0.217 47 Q C 0.967 177.125 176.000 0.265 0.000 0.978 47 Q CA 0.465 56.351 55.803 0.138 0.000 0.962 47 Q CB -0.294 28.502 28.738 0.097 0.000 0.990 47 Q HN 0.751 nan 8.270 nan 0.000 0.538 48 N N -0.444 118.393 118.700 0.229 0.000 2.254 48 N HA 0.013 4.754 4.740 0.002 0.000 0.190 48 N C -0.476 175.220 175.510 0.309 0.000 1.107 48 N CA 0.013 53.240 53.050 0.295 0.000 0.869 48 N CB 0.763 39.342 38.487 0.154 0.000 0.983 48 N HN 0.011 nan 8.380 nan 0.000 0.487 49 T N 0.075 114.710 114.554 0.135 0.000 2.824 49 T HA 0.247 4.598 4.350 0.002 0.000 0.280 49 T C -0.772 173.694 174.700 -0.391 0.000 0.995 49 T CA -0.458 61.560 62.100 -0.137 0.000 1.009 49 T CB 1.609 70.245 68.868 -0.386 0.000 0.955 49 T HN -0.036 nan 8.240 nan 0.000 0.452 50 F N 3.587 123.191 119.950 -0.576 0.000 2.390 50 F HA 0.460 4.988 4.527 0.002 0.000 0.361 50 F C -0.997 174.525 175.800 -0.464 0.000 1.124 50 F CA -1.020 56.612 58.000 -0.614 0.000 1.149 50 F CB 0.190 38.930 39.000 -0.433 0.000 1.160 50 F HN 0.512 nan 8.300 nan 0.000 0.501 51 Y N 6.476 126.434 120.300 -0.568 0.000 2.330 51 Y HA 0.556 5.108 4.550 0.002 0.000 0.336 51 Y C -0.185 175.474 175.900 -0.403 0.000 1.036 51 Y CA -0.739 57.175 58.100 -0.310 0.000 1.125 51 Y CB 1.200 39.504 38.460 -0.260 0.000 1.194 51 Y HN 0.318 nan 8.280 nan 0.000 0.469 52 I N 2.778 123.351 120.570 0.005 0.000 2.410 52 I HA 0.438 4.609 4.170 0.002 0.000 0.286 52 I C 0.233 176.424 176.117 0.123 0.000 1.009 52 I CA -0.597 60.705 61.300 0.003 0.000 1.111 52 I CB 1.799 39.845 38.000 0.076 0.000 1.262 52 I HN 0.788 nan 8.210 nan 0.000 0.443 53 G N 7.265 116.166 108.800 0.168 0.000 2.319 53 G HA2 0.683 4.644 3.960 0.002 0.000 0.308 53 G HA3 0.683 4.644 3.960 0.002 0.000 0.308 53 G C -0.657 174.433 174.900 0.317 0.000 1.117 53 G CA -0.323 44.999 45.100 0.370 0.000 0.903 53 G HN 0.495 nan 8.290 nan 0.000 0.436 54 I N 2.630 123.318 120.570 0.198 0.000 2.355 54 I HA 0.326 4.497 4.170 0.002 0.000 0.288 54 I C -0.929 175.242 176.117 0.091 0.000 0.999 54 I CA -0.433 60.948 61.300 0.136 0.000 1.163 54 I CB 1.829 39.892 38.000 0.106 0.000 1.316 54 I HN 0.281 nan 8.210 nan 0.000 0.454 55 D N 8.559 128.996 120.400 0.061 0.000 2.970 55 D HA 0.262 4.904 4.640 0.002 0.000 0.230 55 D C -2.272 174.036 176.300 0.014 0.000 1.276 55 D CA -1.447 52.563 54.000 0.017 0.000 0.910 55 D CB 3.382 44.160 40.800 -0.037 0.000 1.590 55 D HN 0.137 nan 8.370 nan 0.000 0.551 56 P HA 0.036 nan 4.420 nan 0.000 0.245 56 P C 0.276 177.569 177.300 -0.010 0.000 1.212 56 P CA 0.137 63.247 63.100 0.017 0.000 0.774 56 P CB 0.489 32.208 31.700 0.032 0.000 0.999 57 V N 2.530 122.423 119.914 -0.035 0.000 2.259 57 V HA 0.108 4.229 4.120 0.002 0.000 0.267 57 V C 1.809 177.819 176.094 -0.140 0.000 1.051 57 V CA -0.445 61.809 62.300 -0.078 0.000 0.830 57 V CB 0.538 32.322 31.823 -0.064 0.000 1.080 57 V HN 0.098 nan 8.190 nan 0.000 0.467 58 K N 2.167 122.474 120.400 -0.154 0.000 2.209 58 K HA -0.154 4.167 4.320 0.002 0.000 0.204 58 K C 1.272 177.529 176.600 -0.571 0.000 1.048 58 K CA 1.425 57.599 56.287 -0.188 0.000 0.940 58 K CB 0.180 32.682 32.500 0.004 0.000 0.729 58 K HN 0.442 nan 8.250 nan 0.000 0.451 59 E N 1.170 120.928 120.200 -0.737 0.000 2.204 59 E HA -0.103 4.248 4.350 0.002 0.000 0.195 59 E C 1.374 177.656 176.600 -0.530 0.000 0.990 59 E CA 0.935 56.722 56.400 -1.022 0.000 0.821 59 E CB -0.154 29.200 29.700 -0.577 0.000 0.750 59 E HN 0.380 nan 8.360 nan 0.000 0.477 60 N N -0.454 118.057 118.700 -0.315 0.000 2.459 60 N HA -0.030 4.712 4.740 0.002 0.000 0.181 60 N C 1.092 176.506 175.510 -0.161 0.000 1.046 60 N CA 0.611 53.552 53.050 -0.182 0.000 0.904 60 N CB 0.163 38.567 38.487 -0.138 0.000 0.964 60 N HN 0.213 nan 8.380 nan 0.000 0.444 61 L N -0.961 120.148 121.223 -0.191 0.000 2.616 61 L HA 0.186 4.527 4.340 0.002 0.000 0.229 61 L C 1.243 178.118 176.870 0.009 0.000 1.110 61 L CA -0.166 54.530 54.840 -0.240 0.000 0.884 61 L CB -0.041 41.687 42.059 -0.551 0.000 1.115 61 L HN -0.110 nan 8.230 nan 0.000 0.481 62 F N 1.244 121.119 119.950 -0.126 0.000 2.087 62 F HA -0.294 4.232 4.527 -0.002 0.000 0.299 62 F C 2.297 178.073 175.800 -0.041 0.000 1.100 62 F CA 1.262 59.224 58.000 -0.062 0.000 1.226 62 F CB -0.711 38.265 39.000 -0.040 0.000 0.983 62 F HN 0.210 nan 8.300 nan 0.000 0.479 63 D N 0.171 120.656 120.400 0.142 0.000 2.087 63 D HA -0.191 4.450 4.640 0.002 0.000 0.192 63 D C 2.546 178.867 176.300 0.035 0.000 0.993 63 D CA 1.370 55.404 54.000 0.058 0.000 0.828 63 D CB -0.443 40.370 40.800 0.021 0.000 0.968 63 D HN 0.122 nan 8.370 nan 0.000 0.448 64 I N 0.911 121.498 120.570 0.028 0.000 2.226 64 I HA -0.197 3.974 4.170 0.002 0.000 0.245 64 I C 2.594 178.835 176.117 0.207 0.000 1.100 64 I CA 0.791 62.136 61.300 0.075 0.000 1.374 64 I CB -1.121 36.941 38.000 0.103 0.000 1.057 64 I HN -0.050 nan 8.210 nan 0.000 0.413 65 S N 0.484 116.308 115.700 0.207 0.000 2.383 65 S HA -0.237 4.234 4.470 0.002 0.000 0.229 65 S C 2.067 176.756 174.600 0.149 0.000 1.030 65 S CA 1.510 59.881 58.200 0.285 0.000 1.002 65 S CB -0.128 63.192 63.200 0.200 0.000 0.829 65 S HN 0.346 nan 8.310 nan 0.000 0.467 66 K N 0.060 120.504 120.400 0.073 0.000 2.288 66 K HA 0.033 4.355 4.320 0.002 0.000 0.201 66 K C 2.141 178.765 176.600 0.041 0.000 1.048 66 K CA 0.809 57.111 56.287 0.025 0.000 0.956 66 K CB -0.027 32.469 32.500 -0.006 0.000 0.746 66 K HN 0.268 nan 8.250 nan 0.000 0.461 67 K N 0.634 121.069 120.400 0.058 0.000 2.211 67 K HA -0.011 4.310 4.320 0.002 0.000 0.201 67 K C 1.714 178.388 176.600 0.124 0.000 1.052 67 K CA 0.461 56.782 56.287 0.056 0.000 0.973 67 K CB 0.177 32.666 32.500 -0.019 0.000 0.766 67 K HN 0.126 nan 8.250 nan 0.000 0.466 68 I N -1.561 119.109 120.570 0.165 0.000 3.564 68 I HA 0.062 4.234 4.170 0.002 0.000 0.294 68 I C 1.289 177.456 176.117 0.082 0.000 1.289 68 I CA 0.897 62.289 61.300 0.154 0.000 1.325 68 I CB 0.129 38.214 38.000 0.141 0.000 1.039 68 I HN -0.007 nan 8.210 nan 0.000 0.474 69 I N 0.299 120.913 120.570 0.074 0.000 3.956 69 I HA 0.219 4.391 4.170 0.002 0.000 0.333 69 I C 0.695 176.835 176.117 0.039 0.000 1.302 69 I CA -0.194 61.135 61.300 0.048 0.000 1.122 69 I CB -0.101 37.923 38.000 0.040 0.000 1.013 69 I HN 0.145 nan 8.210 nan 0.000 0.405 70 K N 0.809 121.237 120.400 0.046 0.000 2.148 70 K HA 0.309 4.630 4.320 0.002 0.000 0.239 70 K C -0.130 176.493 176.600 0.037 0.000 1.018 70 K CA -0.905 55.404 56.287 0.038 0.000 0.923 70 K CB 0.734 33.258 32.500 0.038 0.000 1.117 70 K HN -0.227 nan 8.250 nan 0.000 0.477 71 K N 2.022 122.441 120.400 0.031 0.000 2.489 71 K HA -0.001 4.321 4.320 0.002 0.000 0.278 71 K C -1.991 174.628 176.600 0.033 0.000 1.000 71 K CA -1.374 54.930 56.287 0.029 0.000 1.012 71 K CB 0.097 32.611 32.500 0.023 0.000 0.903 71 K HN 0.225 nan 8.250 nan 0.000 0.485 72 P HA -0.107 nan 4.420 nan 0.000 0.221 72 P C 0.259 177.575 177.300 0.027 0.000 1.145 72 P CA 1.129 64.246 63.100 0.028 0.000 0.795 72 P CB 0.334 32.048 31.700 0.023 0.000 0.775 73 S N -1.182 114.533 115.700 0.024 0.000 2.555 73 S HA -0.019 4.452 4.470 0.002 0.000 0.230 73 S C 1.239 175.855 174.600 0.027 0.000 0.978 73 S CA 0.948 59.161 58.200 0.022 0.000 0.934 73 S CB -0.289 62.922 63.200 0.018 0.000 0.766 73 S HN 0.065 nan 8.310 nan 0.000 0.533 74 K N 0.138 120.559 120.400 0.035 0.000 3.123 74 K HA 0.319 4.640 4.320 0.002 0.000 0.209 74 K C 0.795 177.431 176.600 0.060 0.000 1.132 74 K CA 0.207 56.517 56.287 0.040 0.000 0.992 74 K CB 0.428 32.946 32.500 0.030 0.000 0.773 74 K HN 0.301 nan 8.250 nan 0.000 0.458 75 G N 0.154 109.004 108.800 0.083 0.000 2.267 75 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 75 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 75 G C 0.600 175.604 174.900 0.172 0.000 0.998 75 G CA 0.112 45.306 45.100 0.157 0.000 0.620 75 G HN 0.569 nan 8.290 nan 0.000 0.529 76 G N -0.210 108.651 108.800 0.102 0.000 2.474 76 G HA2 0.493 4.455 3.960 0.002 0.000 0.233 76 G HA3 0.493 4.455 3.960 0.002 0.000 0.233 76 G C -0.351 174.580 174.900 0.052 0.000 1.278 76 G CA 0.528 45.678 45.100 0.084 0.000 0.861 76 G HN 0.851 nan 8.290 nan 0.000 0.567 77 L N 0.339 121.581 121.223 0.032 0.000 2.309 77 L HA 0.626 4.967 4.340 0.002 0.000 0.261 77 L C 1.085 177.939 176.870 -0.027 0.000 1.021 77 L CA -0.195 54.625 54.840 -0.034 0.000 0.823 77 L CB 2.227 44.218 42.059 -0.113 0.000 1.366 77 L HN 0.632 nan 8.230 nan 0.000 0.423 78 S N -0.813 114.870 115.700 -0.028 0.000 2.663 78 S HA 0.100 4.572 4.470 0.002 0.000 0.247 78 S C 0.642 175.264 174.600 0.036 0.000 1.074 78 S CA 0.129 58.355 58.200 0.043 0.000 0.955 78 S CB -0.036 63.232 63.200 0.113 0.000 0.901 78 S HN 0.687 nan 8.310 nan 0.000 0.505 79 N N 1.399 120.028 118.700 -0.117 0.000 2.235 79 N HA 0.194 4.935 4.740 0.002 0.000 0.209 79 N C -0.475 174.580 175.510 -0.759 0.000 1.122 79 N CA -0.134 52.647 53.050 -0.449 0.000 0.845 79 N CB 0.643 38.759 38.487 -0.618 0.000 1.004 79 N HN 0.297 nan 8.380 nan 0.000 0.499 80 V N 0.830 120.411 119.914 -0.556 0.000 2.487 80 V HA 0.461 4.582 4.120 0.002 0.000 0.298 80 V C -0.860 174.881 176.094 -0.587 0.000 1.028 80 V CA -0.881 61.042 62.300 -0.629 0.000 0.860 80 V CB 2.123 33.643 31.823 -0.505 0.000 0.991 80 V HN 0.017 nan 8.190 nan 0.000 0.427 81 V N 6.352 125.897 119.914 -0.616 0.000 2.864 81 V HA 0.677 4.798 4.120 0.002 0.000 0.314 81 V C -1.409 174.454 176.094 -0.385 0.000 1.073 81 V CA -0.512 61.571 62.300 -0.362 0.000 0.956 81 V CB 2.190 33.958 31.823 -0.091 0.000 1.023 81 V HN 0.675 nan 8.190 nan 0.000 0.435 82 F N 4.079 124.038 119.950 0.014 0.000 2.444 82 F HA 0.666 5.196 4.527 0.005 0.000 0.342 82 F C 0.084 175.911 175.800 0.045 0.000 1.121 82 F CA -0.716 57.306 58.000 0.036 0.000 0.997 82 F CB 2.003 41.035 39.000 0.052 0.000 1.130 82 F HN 0.186 nan 8.300 nan 0.000 0.454 83 V N 5.028 125.096 119.914 0.257 0.000 2.513 83 V HA 0.427 4.548 4.120 0.002 0.000 0.299 83 V C -0.078 176.095 176.094 0.131 0.000 1.035 83 V CA -0.799 61.593 62.300 0.153 0.000 0.889 83 V CB 1.965 33.849 31.823 0.101 0.000 0.988 83 V HN 0.468 nan 8.190 nan 0.000 0.440 84 I N 4.576 125.204 120.570 0.097 0.000 2.307 84 I HA 0.747 4.918 4.170 0.002 0.000 0.287 84 I C 0.308 176.457 176.117 0.053 0.000 1.054 84 I CA 0.341 61.683 61.300 0.070 0.000 1.218 84 I CB 0.807 38.848 38.000 0.068 0.000 1.398 84 I HN 0.777 nan 8.210 nan 0.000 0.475 85 A N 4.530 127.381 122.820 0.051 0.000 2.544 85 A HA 0.887 5.208 4.320 0.002 0.000 0.291 85 A C -1.406 176.210 177.584 0.055 0.000 1.055 85 A CA -0.517 51.548 52.037 0.047 0.000 0.651 85 A CB 0.764 19.788 19.000 0.040 0.000 1.296 85 A HN 0.660 nan 8.150 nan 0.000 0.431 86 A N -0.148 122.707 122.820 0.058 0.000 2.281 86 A HA 0.759 5.080 4.320 0.002 0.000 0.329 86 A C 1.302 178.935 177.584 0.082 0.000 1.122 86 A CA 0.270 52.355 52.037 0.079 0.000 0.850 86 A CB 0.547 19.601 19.000 0.089 0.000 1.207 86 A HN 2.407 nan 8.150 nan 0.000 0.495 87 A N 0.175 123.064 122.820 0.115 0.000 2.076 87 A HA -0.125 4.196 4.320 0.002 0.000 0.220 87 A C 1.580 179.182 177.584 0.029 0.000 1.160 87 A CA 1.856 53.954 52.037 0.100 0.000 0.653 87 A CB -0.427 18.677 19.000 0.173 0.000 0.801 87 A HN 0.851 nan 8.150 nan 0.000 0.455 88 E N -0.065 120.146 120.200 0.019 0.000 2.489 88 E HA -0.002 4.349 4.350 0.002 0.000 0.193 88 E C 0.385 176.977 176.600 -0.014 0.000 1.057 88 E CA 0.940 57.306 56.400 -0.056 0.000 0.866 88 E CB -0.271 29.387 29.700 -0.070 0.000 0.916 88 E HN 0.595 nan 8.360 nan 0.000 0.500 89 S N 0.801 116.512 115.700 0.019 0.000 2.686 89 S HA 0.275 4.747 4.470 0.002 0.000 0.223 89 S C -0.020 174.601 174.600 0.036 0.000 0.885 89 S CA -0.813 57.403 58.200 0.028 0.000 1.115 89 S CB -0.070 63.149 63.200 0.032 0.000 1.459 89 S HN -0.028 nan 8.310 nan 0.000 0.444 90 L N 2.375 123.620 121.223 0.036 0.000 2.483 90 L HA 0.444 4.785 4.340 0.002 0.000 0.275 90 L C -2.068 174.816 176.870 0.024 0.000 1.220 90 L CA -1.123 53.737 54.840 0.034 0.000 0.833 90 L CB -0.891 41.192 42.059 0.040 0.000 1.102 90 L HN 0.264 nan 8.230 nan 0.000 0.490 91 P HA 0.132 nan 4.420 nan 0.000 0.280 91 P C 0.626 177.850 177.300 -0.127 0.000 1.244 91 P CA -0.456 62.564 63.100 -0.133 0.000 0.784 91 P CB 0.273 31.841 31.700 -0.219 0.000 0.913 92 F N 0.673 120.638 119.950 0.026 0.000 2.373 92 F HA -0.130 4.399 4.527 0.002 0.000 0.300 92 F C 1.378 177.191 175.800 0.023 0.000 1.080 92 F CA 1.034 59.046 58.000 0.020 0.000 1.417 92 F CB -1.259 37.749 39.000 0.014 0.000 1.070 92 F HN 0.201 nan 8.300 nan 0.000 0.546 93 E N 1.168 121.131 120.200 -0.396 0.000 2.204 93 E HA -0.051 4.300 4.350 0.002 0.000 0.195 93 E C 1.627 178.202 176.600 -0.042 0.000 0.990 93 E CA 1.040 57.322 56.400 -0.197 0.000 0.821 93 E CB -0.300 29.218 29.700 -0.302 0.000 0.750 93 E HN 0.548 nan 8.360 nan 0.000 0.477 94 L N 0.238 121.445 121.223 -0.028 0.000 2.653 94 L HA 0.159 4.500 4.340 0.002 0.000 0.231 94 L C 0.498 177.393 176.870 0.042 0.000 1.153 94 L CA -0.261 54.589 54.840 0.017 0.000 0.933 94 L CB 0.102 42.175 42.059 0.023 0.000 1.175 94 L HN -0.127 nan 8.230 nan 0.000 0.473 95 K N 1.567 122.003 120.400 0.060 0.000 2.383 95 K HA -0.034 4.287 4.320 0.002 0.000 0.286 95 K C 0.531 177.161 176.600 0.051 0.000 1.051 95 K CA 0.115 56.441 56.287 0.065 0.000 0.974 95 K CB 0.097 32.650 32.500 0.089 0.000 0.968 95 K HN 0.098 nan 8.250 nan 0.000 0.475 96 N N 3.685 122.411 118.700 0.044 0.000 2.727 96 N HA -0.220 4.521 4.740 0.002 0.000 0.251 96 N C -0.530 175.002 175.510 0.036 0.000 1.040 96 N CA 0.885 53.958 53.050 0.038 0.000 0.712 96 N CB -1.111 37.394 38.487 0.031 0.000 0.912 96 N HN 0.742 nan 8.380 nan 0.000 0.545 97 I N -1.522 119.072 120.570 0.040 0.000 4.557 97 I HA 0.410 4.581 4.170 0.002 0.000 0.333 97 I C 0.270 176.408 176.117 0.036 0.000 1.332 97 I CA 0.180 61.499 61.300 0.031 0.000 1.240 97 I CB 0.272 38.287 38.000 0.025 0.000 1.312 97 I HN 0.378 nan 8.210 nan 0.000 0.457 98 A N 0.534 123.382 122.820 0.047 0.000 2.260 98 A HA 0.304 4.626 4.320 0.002 0.000 0.308 98 A C 0.378 177.995 177.584 0.055 0.000 1.254 98 A CA -0.402 51.660 52.037 0.043 0.000 0.874 98 A CB 0.222 19.246 19.000 0.039 0.000 1.153 98 A HN 0.238 nan 8.150 nan 0.000 0.527 99 D N 1.029 121.458 120.400 0.048 0.000 2.269 99 D HA -0.003 4.638 4.640 0.002 0.000 0.208 99 D C 0.630 176.987 176.300 0.095 0.000 0.963 99 D CA 1.795 55.834 54.000 0.065 0.000 0.864 99 D CB 0.223 41.053 40.800 0.050 0.000 0.936 99 D HN 0.635 nan 8.370 nan 0.000 0.505 100 S N -0.777 114.960 115.700 0.062 0.000 2.570 100 S HA 0.685 5.156 4.470 0.002 0.000 0.270 100 S C -0.743 173.784 174.600 -0.121 0.000 1.149 100 S CA -0.926 57.315 58.200 0.068 0.000 0.837 100 S CB 2.243 65.574 63.200 0.218 0.000 1.124 100 S HN -0.021 nan 8.310 nan 0.000 0.465 101 I N 1.185 121.718 120.570 -0.063 0.000 2.619 101 I HA 0.686 4.857 4.170 0.002 0.000 0.292 101 I C -0.739 175.361 176.117 -0.028 0.000 1.100 101 I CA -0.321 60.928 61.300 -0.085 0.000 1.043 101 I CB 2.369 40.422 38.000 0.088 0.000 1.239 101 I HN 0.763 nan 8.210 nan 0.000 0.420 102 S N 6.353 122.054 115.700 0.002 0.000 2.541 102 S HA 0.781 5.252 4.470 0.002 0.000 0.280 102 S C -1.266 173.429 174.600 0.157 0.000 1.112 102 S CA -0.420 57.868 58.200 0.147 0.000 0.925 102 S CB 1.244 64.640 63.200 0.327 0.000 1.067 102 S HN 0.438 nan 8.310 nan 0.000 0.479 103 I N 4.313 124.997 120.570 0.189 0.000 2.499 103 I HA 0.485 4.656 4.170 0.002 0.000 0.288 103 I C -1.183 174.924 176.117 -0.017 0.000 1.048 103 I CA -0.541 60.825 61.300 0.111 0.000 1.062 103 I CB 1.813 39.896 38.000 0.138 0.000 1.238 103 I HN 0.485 nan 8.210 nan 0.000 0.426 104 L N 6.726 127.822 121.223 -0.212 0.000 2.381 104 L HA 0.520 4.861 4.340 0.002 0.000 0.274 104 L C -0.798 175.660 176.870 -0.688 0.000 0.988 104 L CA -0.940 53.485 54.840 -0.691 0.000 0.824 104 L CB 1.264 42.729 42.059 -0.990 0.000 1.263 104 L HN 0.514 nan 8.230 nan 0.000 0.410 105 F N 1.528 121.484 119.950 0.011 0.000 2.694 105 F HA -0.185 4.343 4.527 0.001 0.000 0.215 105 F C -2.037 173.788 175.800 0.041 0.000 1.032 105 F CA -0.881 57.163 58.000 0.073 0.000 0.871 105 F CB -2.171 36.891 39.000 0.103 0.000 0.776 105 F HN 0.301 nan 8.300 nan 0.000 0.850 106 P HA 0.449 nan 4.420 nan 0.000 0.279 106 P C -0.177 177.145 177.300 0.037 0.000 1.276 106 P CA -0.181 62.879 63.100 -0.067 0.000 0.801 106 P CB 1.340 33.012 31.700 -0.047 0.000 1.127 107 W N -1.921 119.312 121.300 -0.112 0.000 3.098 107 W HA 0.643 5.303 4.660 0.000 0.000 0.367 107 W C 0.334 176.737 176.519 -0.193 0.000 1.163 107 W CA -0.410 56.841 57.345 -0.157 0.000 1.113 107 W CB -0.844 28.484 29.460 -0.220 0.000 1.501 107 W HN 0.892 nan 8.180 nan 0.000 0.598 108 G N 0.907 109.735 108.800 0.047 0.000 2.614 108 G HA2 -0.342 3.619 3.960 0.002 0.000 0.303 108 G HA3 -0.342 3.619 3.960 0.002 0.000 0.303 108 G C 1.099 175.898 174.900 -0.168 0.000 1.270 108 G CA 3.235 48.253 45.100 -0.137 0.000 0.988 108 G HN 1.622 nan 8.290 nan 0.000 0.551 109 T N -1.340 113.070 114.554 -0.240 0.000 2.674 109 T HA -0.043 4.308 4.350 0.002 0.000 0.265 109 T C 2.524 176.638 174.700 -0.977 0.000 1.039 109 T CA 2.487 64.264 62.100 -0.539 0.000 1.150 109 T CB -0.276 68.354 68.868 -0.396 0.000 0.864 109 T HN 1.122 nan 8.240 nan 0.000 0.427 110 L N 0.511 121.406 121.223 -0.546 0.000 2.265 110 L HA 0.257 4.598 4.340 0.002 0.000 0.215 110 L C 2.164 178.904 176.870 -0.216 0.000 1.117 110 L CA 1.090 55.715 54.840 -0.358 0.000 0.782 110 L CB -0.875 41.136 42.059 -0.081 0.000 0.914 110 L HN 0.353 nan 8.230 nan 0.000 0.441 111 L N -0.529 120.600 121.223 -0.156 0.000 2.313 111 L HA -0.088 4.253 4.340 0.002 0.000 0.214 111 L C 2.340 179.177 176.870 -0.056 0.000 1.119 111 L CA 1.576 56.380 54.840 -0.061 0.000 0.809 111 L CB -0.460 41.593 42.059 -0.009 0.000 0.933 111 L HN 0.604 nan 8.230 nan 0.000 0.449 112 E N -2.455 117.659 120.200 -0.144 0.000 2.364 112 E HA -0.140 4.211 4.350 0.002 0.000 0.196 112 E C 1.319 177.960 176.600 0.070 0.000 0.990 112 E CA 0.187 56.562 56.400 -0.041 0.000 0.886 112 E CB -0.470 29.205 29.700 -0.043 0.000 0.866 112 E HN 0.437 nan 8.360 nan 0.000 0.493 113 Y N 0.950 121.239 120.300 -0.017 0.000 2.574 113 Y HA -0.001 4.550 4.550 0.002 0.000 0.294 113 Y C 2.048 177.886 175.900 -0.104 0.000 1.142 113 Y CA -0.086 57.984 58.100 -0.049 0.000 1.314 113 Y CB -0.334 38.098 38.460 -0.046 0.000 0.991 113 Y HN -0.003 nan 8.280 nan 0.000 0.555 114 V N -0.945 118.980 119.914 0.018 0.000 2.436 114 V HA -0.130 3.991 4.120 0.002 0.000 0.240 114 V C 2.234 178.427 176.094 0.165 0.000 1.040 114 V CA 0.800 63.064 62.300 -0.061 0.000 1.052 114 V CB -0.216 31.553 31.823 -0.091 0.000 0.707 114 V HN 0.143 nan 8.190 nan 0.000 0.469 115 I N 0.430 121.134 120.570 0.224 0.000 2.162 115 I HA -0.178 3.993 4.170 0.002 0.000 0.238 115 I C 2.467 178.791 176.117 0.345 0.000 1.076 115 I CA 1.707 63.226 61.300 0.365 0.000 1.353 115 I CB -0.960 37.178 38.000 0.230 0.000 1.063 115 I HN 0.355 nan 8.210 nan 0.000 0.408 116 K N 0.875 121.382 120.400 0.178 0.000 2.001 116 K HA -0.152 4.169 4.320 0.002 0.000 0.214 116 K C -1.228 175.395 176.600 0.039 0.000 1.050 116 K CA 1.610 57.975 56.287 0.131 0.000 0.934 116 K CB -0.859 31.692 32.500 0.085 0.000 0.718 116 K HN 0.277 nan 8.250 nan 0.000 0.443 117 P HA 0.136 nan 4.420 nan 0.000 0.348 117 P C -1.284 176.012 177.300 -0.007 0.000 1.245 117 P CA -0.468 62.618 63.100 -0.023 0.000 0.789 117 P CB 0.441 32.069 31.700 -0.120 0.000 1.739 118 N N -0.172 118.526 118.700 -0.004 0.000 2.443 118 N HA 0.197 4.938 4.740 0.002 0.000 0.269 118 N C 0.794 176.259 175.510 -0.075 0.000 0.985 118 N CA -0.270 52.752 53.050 -0.047 0.000 0.921 118 N CB 1.152 39.573 38.487 -0.109 0.000 1.195 118 N HN 0.161 nan 8.380 nan 0.000 0.492 119 R N 1.834 122.286 120.500 -0.081 0.000 2.119 119 R HA -0.044 4.297 4.340 0.002 0.000 0.222 119 R C 0.533 176.776 176.300 -0.095 0.000 1.088 119 R CA 1.015 57.062 56.100 -0.087 0.000 0.984 119 R CB 0.216 30.466 30.300 -0.083 0.000 0.884 119 R HN 0.528 nan 8.270 nan 0.000 0.447 120 D N 0.439 120.781 120.400 -0.097 0.000 2.123 120 D HA -0.029 4.612 4.640 0.002 0.000 0.200 120 D C 1.715 177.948 176.300 -0.112 0.000 0.976 120 D CA 0.899 54.841 54.000 -0.097 0.000 0.831 120 D CB 0.211 40.957 40.800 -0.090 0.000 0.974 120 D HN 0.081 nan 8.370 nan 0.000 0.469 121 I N -0.302 120.176 120.570 -0.153 0.000 2.277 121 I HA -0.155 4.016 4.170 0.002 0.000 0.243 121 I C 1.950 178.017 176.117 -0.084 0.000 1.094 121 I CA 0.285 61.481 61.300 -0.173 0.000 1.393 121 I CB -0.058 37.717 38.000 -0.375 0.000 1.078 121 I HN 0.049 nan 8.210 nan 0.000 0.417 122 L N 0.438 121.629 121.223 -0.053 0.000 2.129 122 L HA -0.239 4.102 4.340 0.002 0.000 0.212 122 L C 2.701 179.543 176.870 -0.046 0.000 1.087 122 L CA 1.757 56.635 54.840 0.064 0.000 0.757 122 L CB -0.767 41.347 42.059 0.093 0.000 0.896 122 L HN 0.202 nan 8.230 nan 0.000 0.434 123 S N -0.811 114.808 115.700 -0.136 0.000 2.387 123 S HA -0.133 4.338 4.470 0.002 0.000 0.226 123 S C 1.792 176.318 174.600 -0.124 0.000 1.026 123 S CA 1.106 59.187 58.200 -0.198 0.000 0.972 123 S CB -0.270 62.839 63.200 -0.151 0.000 0.814 123 S HN 0.556 nan 8.310 nan 0.000 0.477 124 N N 1.157 119.818 118.700 -0.065 0.000 2.381 124 N HA -0.031 4.710 4.740 0.002 0.000 0.182 124 N C 1.644 177.168 175.510 0.023 0.000 1.025 124 N CA 1.007 54.044 53.050 -0.022 0.000 0.888 124 N CB -0.359 38.115 38.487 -0.021 0.000 0.965 124 N HN 0.325 nan 8.380 nan 0.000 0.438 125 V N 1.309 121.260 119.914 0.061 0.000 2.302 125 V HA -0.061 4.060 4.120 0.002 0.000 0.243 125 V C 2.438 178.658 176.094 0.210 0.000 1.036 125 V CA 1.627 64.040 62.300 0.188 0.000 1.020 125 V CB -0.968 31.068 31.823 0.356 0.000 0.657 125 V HN 0.224 nan 8.190 nan 0.000 0.453 126 A N -0.445 122.391 122.820 0.027 0.000 2.070 126 A HA -0.244 4.077 4.320 0.002 0.000 0.220 126 A C 1.867 179.416 177.584 -0.059 0.000 1.159 126 A CA 1.810 53.734 52.037 -0.187 0.000 0.656 126 A CB -0.556 17.901 19.000 -0.905 0.000 0.800 126 A HN 0.513 nan 8.150 nan 0.000 0.453 127 D N -0.505 119.871 120.400 -0.041 0.000 2.363 127 D HA 0.060 4.701 4.640 0.002 0.000 0.226 127 D C 1.417 177.735 176.300 0.029 0.000 1.020 127 D CA 0.436 54.428 54.000 -0.013 0.000 0.892 127 D CB -0.029 40.760 40.800 -0.017 0.000 0.900 127 D HN 0.512 nan 8.370 nan 0.000 0.531 128 L N -0.569 120.689 121.223 0.057 0.000 2.529 128 L HA 0.276 4.617 4.340 0.002 0.000 0.223 128 L C 1.193 178.105 176.870 0.070 0.000 1.113 128 L CA -0.206 54.674 54.840 0.067 0.000 0.861 128 L CB -0.125 41.982 42.059 0.079 0.000 1.012 128 L HN -0.106 nan 8.230 nan 0.000 0.461 129 A N 0.920 123.791 122.820 0.084 0.000 2.371 129 A HA 0.503 4.824 4.320 0.002 0.000 0.257 129 A C 0.832 178.457 177.584 0.068 0.000 1.089 129 A CA 0.308 52.402 52.037 0.095 0.000 0.794 129 A CB 0.357 19.442 19.000 0.141 0.000 1.029 129 A HN 0.196 nan 8.150 nan 0.000 0.488 130 K N 1.022 121.462 120.400 0.065 0.000 2.867 130 K HA 0.386 4.707 4.320 0.002 0.000 0.318 130 K C 2.090 178.718 176.600 0.047 0.000 1.081 130 K CA 1.819 58.135 56.287 0.048 0.000 1.275 130 K CB -1.233 nan 32.500 nan 0.000 1.472 130 K HN 1.245 nan 8.250 nan 0.000 0.514 131 K N -0.698 119.725 120.400 0.039 0.000 1.974 131 K HA 0.124 4.445 4.320 0.002 0.000 0.211 131 K C 2.662 179.287 176.600 0.042 0.000 1.039 131 K CA 2.321 58.627 56.287 0.031 0.000 0.947 131 K CB -1.462 nan 32.500 nan 0.000 0.735 131 K HN 0.875 nan 8.250 nan 0.000 0.441 132 E N -0.843 119.381 120.200 0.040 0.000 2.035 132 E HA 0.563 4.914 4.350 0.002 0.000 0.191 132 E C 1.164 177.841 176.600 0.128 0.000 0.966 132 E CA 1.533 57.963 56.400 0.049 0.000 0.823 132 E CB -0.914 nan 29.700 nan 0.000 0.791 132 E HN 2.125 nan 8.360 nan 0.000 0.459 133 A N -0.267 122.629 122.820 0.127 0.000 2.435 133 A HA -0.035 4.286 4.320 0.002 0.000 0.686 133 A C 0.022 177.746 177.584 0.234 0.000 0.138 133 A CA 0.555 52.694 52.037 0.171 0.000 0.024 133 A CB -1.685 nan 19.000 nan 0.000 3.974 133 A HN 1.136 nan 8.150 nan 0.000 0.548 134 H N 1.758 120.894 119.070 0.110 0.000 2.499 134 H HA 0.778 5.336 4.556 0.002 0.000 0.340 134 H C -0.334 175.042 175.328 0.081 0.000 1.148 134 H CA 0.234 56.314 56.048 0.053 0.000 1.215 134 H CB 1.076 30.840 29.762 0.004 0.000 1.529 134 H HN 1.192 nan 8.280 nan 0.000 0.510 135 F N 1.321 120.842 119.950 -0.716 0.000 2.631 135 F HA 0.669 5.197 4.527 0.002 0.000 0.328 135 F C -1.352 173.981 175.800 -0.779 0.000 1.067 135 F CA -1.119 56.508 58.000 -0.621 0.000 0.969 135 F CB 1.703 40.323 39.000 -0.633 0.000 1.332 135 F HN 0.513 nan 8.300 nan 0.000 0.490 136 E N 1.250 121.271 120.200 -0.298 0.000 2.397 136 E HA 0.403 4.754 4.350 0.002 0.000 0.293 136 E C -2.370 174.149 176.600 -0.135 0.000 0.930 136 E CA -0.563 55.697 56.400 -0.234 0.000 0.793 136 E CB 1.785 31.501 29.700 0.027 0.000 1.259 136 E HN 0.534 nan 8.360 nan 0.000 0.406 137 F N 2.701 122.699 119.950 0.080 0.000 2.500 137 F HA 0.347 4.875 4.527 0.002 0.000 0.349 137 F C -0.274 175.513 175.800 -0.023 0.000 1.127 137 F CA -0.989 57.017 58.000 0.010 0.000 0.998 137 F CB 1.350 40.365 39.000 0.026 0.000 1.237 137 F HN 0.051 nan 8.300 nan 0.000 0.439 138 V N 2.864 122.848 119.914 0.117 0.000 2.370 138 V HA 0.726 4.847 4.120 0.002 0.000 0.279 138 V C 0.132 176.314 176.094 0.146 0.000 1.029 138 V CA -0.478 61.880 62.300 0.098 0.000 0.870 138 V CB 1.335 33.207 31.823 0.081 0.000 0.984 138 V HN 0.862 nan 8.190 nan 0.000 0.451 139 T N 0.550 115.224 114.554 0.199 0.000 2.864 139 T HA 0.874 5.225 4.350 0.002 0.000 0.289 139 T C -0.438 174.425 174.700 0.271 0.000 1.082 139 T CA -0.739 61.503 62.100 0.237 0.000 1.009 139 T CB 2.306 71.293 68.868 0.198 0.000 1.234 139 T HN 0.840 nan 8.240 nan 0.000 0.526 140 T N -0.307 114.376 114.554 0.216 0.000 3.121 140 T HA 0.359 4.711 4.350 0.002 0.000 0.377 140 T C -2.020 172.722 174.700 0.070 0.000 1.820 140 T CA -0.731 61.406 62.100 0.062 0.000 1.098 140 T CB 0.600 69.268 68.868 -0.335 0.000 1.681 140 T HN 0.716 nan 8.240 nan 0.000 0.492 161 A N 0.200 123.047 122.820 0.045 0.000 1.972 161 A HA -0.104 4.217 4.320 0.002 0.000 0.219 161 A C 1.896 179.447 177.584 -0.054 0.000 1.169 161 A CA 1.795 53.840 52.037 0.013 0.000 0.635 161 A CB -0.728 18.290 19.000 0.030 0.000 0.810 161 A HN 0.478 nan 8.150 nan 0.000 0.446 162 Y N -0.788 119.350 120.300 -0.270 0.000 2.352 162 Y HA -0.118 4.433 4.550 0.002 0.000 0.292 162 Y C 1.366 176.826 175.900 -0.734 0.000 1.136 162 Y CA 1.403 59.220 58.100 -0.473 0.000 1.227 162 Y CB -0.219 37.867 38.460 -0.623 0.000 0.991 162 Y HN 0.305 nan 8.280 nan 0.000 0.545 163 F N -1.352 118.324 119.950 -0.457 0.000 2.776 163 F HA 0.129 4.657 4.527 0.002 0.000 0.300 163 F C 1.338 176.924 175.800 -0.357 0.000 1.116 163 F CA 0.456 58.072 58.000 -0.639 0.000 1.375 163 F CB -0.046 38.670 39.000 -0.472 0.000 1.109 163 F HN -0.053 nan 8.300 nan 0.000 0.585 164 L N -0.675 120.486 121.223 -0.103 0.000 2.693 164 L HA 0.175 4.516 4.340 0.002 0.000 0.235 164 L C 0.976 177.818 176.870 -0.047 0.000 1.127 164 L CA -0.192 54.630 54.840 -0.030 0.000 0.914 164 L CB -0.063 42.004 42.059 0.014 0.000 1.193 164 L HN -0.022 nan 8.230 nan 0.000 0.502 165 S N -0.862 114.763 115.700 -0.125 0.000 2.548 165 S HA 0.096 4.567 4.470 0.002 0.000 0.277 165 S C 1.075 175.658 174.600 -0.028 0.000 1.315 165 S CA -0.672 57.476 58.200 -0.087 0.000 1.050 165 S CB 1.029 64.140 63.200 -0.148 0.000 0.918 165 S HN 0.121 nan 8.310 nan 0.000 0.497 166 E N 2.434 122.631 120.200 -0.005 0.000 2.204 166 E HA -0.212 4.139 4.350 0.002 0.000 0.195 166 E C 1.815 178.419 176.600 0.007 0.000 0.990 166 E CA 1.155 57.562 56.400 0.012 0.000 0.821 166 E CB -0.408 29.298 29.700 0.011 0.000 0.750 166 E HN 0.939 nan 8.360 nan 0.000 0.477 167 Q N -0.112 119.683 119.800 -0.007 0.000 1.993 167 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 167 Q C 2.102 178.083 176.000 -0.032 0.000 0.984 167 Q CA 1.432 57.225 55.803 -0.017 0.000 0.837 167 Q CB -0.266 28.466 28.738 -0.010 0.000 0.902 167 Q HN 0.345 nan 8.270 nan 0.000 0.423 168 Y N 0.953 121.130 120.300 -0.207 0.000 2.089 168 Y HA -0.276 4.275 4.550 0.002 0.000 0.282 168 Y C 2.393 178.233 175.900 -0.100 0.000 1.139 168 Y CA 2.181 60.139 58.100 -0.238 0.000 1.123 168 Y CB -0.092 38.070 38.460 -0.496 0.000 0.980 168 Y HN 0.044 nan 8.280 nan 0.000 0.493 169 K N 0.159 120.693 120.400 0.223 0.000 2.127 169 K HA -0.276 4.045 4.320 0.002 0.000 0.208 169 K C 2.054 178.700 176.600 0.076 0.000 1.047 169 K CA 1.455 57.846 56.287 0.173 0.000 0.927 169 K CB -0.399 32.167 32.500 0.110 0.000 0.716 169 K HN 0.443 nan 8.250 nan 0.000 0.450 170 A N 1.021 123.856 122.820 0.026 0.000 1.872 170 A HA -0.136 4.185 4.320 0.002 0.000 0.214 170 A C 1.848 179.408 177.584 -0.039 0.000 1.187 170 A CA 1.449 53.484 52.037 -0.003 0.000 0.614 170 A CB -0.426 18.569 19.000 -0.008 0.000 0.826 170 A HN 0.456 nan 8.150 nan 0.000 0.442 171 E N -0.582 119.565 120.200 -0.088 0.000 2.058 171 E HA -0.216 4.135 4.350 0.002 0.000 0.194 171 E C 1.884 178.397 176.600 -0.145 0.000 0.997 171 E CA 1.335 57.650 56.400 -0.142 0.000 0.801 171 E CB -0.279 29.285 29.700 -0.227 0.000 0.746 171 E HN 0.439 nan 8.360 nan 0.000 0.450 172 L N 0.618 121.740 121.223 -0.168 0.000 2.127 172 L HA -0.187 4.154 4.340 0.002 0.000 0.211 172 L C 2.364 179.240 176.870 0.010 0.000 1.089 172 L CA 1.356 56.165 54.840 -0.052 0.000 0.757 172 L CB -0.353 41.745 42.059 0.065 0.000 0.899 172 L HN 0.009 nan 8.230 nan 0.000 0.434 173 S N -0.625 115.075 115.700 -0.001 0.000 2.356 173 S HA -0.166 4.305 4.470 0.002 0.000 0.223 173 S C 1.816 176.386 174.600 -0.050 0.000 1.032 173 S CA 1.436 59.634 58.200 -0.002 0.000 1.005 173 S CB -0.298 62.908 63.200 0.010 0.000 0.867 173 S HN 0.595 nan 8.310 nan 0.000 0.449 174 N N 1.023 119.685 118.700 -0.062 0.000 2.289 174 N HA -0.042 4.699 4.740 0.002 0.000 0.184 174 N C 1.793 177.233 175.510 -0.116 0.000 1.016 174 N CA 1.313 54.318 53.050 -0.075 0.000 0.872 174 N CB -0.344 38.105 38.487 -0.064 0.000 0.973 174 N HN 0.377 nan 8.380 nan 0.000 0.433 175 S N -0.584 115.020 115.700 -0.161 0.000 2.357 175 S HA 0.059 4.531 4.470 0.002 0.000 0.221 175 S C 1.723 176.092 174.600 -0.386 0.000 1.031 175 S CA 1.345 59.394 58.200 -0.253 0.000 0.982 175 S CB 0.158 63.196 63.200 -0.269 0.000 0.853 175 S HN 0.607 nan 8.310 nan 0.000 0.458 176 G N -0.313 108.216 108.800 -0.452 0.000 4.106 176 G HA2 0.035 3.996 3.960 0.002 0.000 0.220 176 G HA3 0.035 3.996 3.960 0.002 0.000 0.220 176 G C -0.373 174.312 174.900 -0.357 0.000 0.853 176 G CA -0.712 44.131 45.100 -0.429 0.000 0.920 176 G HN 0.285 nan 8.290 nan 0.000 0.715 177 F N 3.878 123.761 119.950 -0.112 0.000 2.351 177 F HA 0.568 5.096 4.527 0.002 0.000 0.362 177 F C 0.572 176.328 175.800 -0.074 0.000 1.131 177 F CA -1.368 56.470 58.000 -0.270 0.000 1.187 177 F CB 0.667 39.318 39.000 -0.581 0.000 1.434 177 F HN -0.202 nan 8.300 nan 0.000 0.553 178 R N 3.795 124.442 120.500 0.245 0.000 2.216 178 R HA 0.343 4.684 4.340 0.002 0.000 0.332 178 R C -0.089 176.349 176.300 0.231 0.000 1.056 178 R CA -0.402 55.767 56.100 0.116 0.000 0.901 178 R CB 0.634 30.841 30.300 -0.155 0.000 1.039 178 R HN 0.587 nan 8.270 nan 0.000 0.456 179 I N 3.435 124.141 120.570 0.225 0.000 2.517 179 I HA -0.068 4.103 4.170 0.002 0.000 0.285 179 I C 0.758 176.895 176.117 0.034 0.000 1.106 179 I CA 0.336 61.759 61.300 0.204 0.000 1.402 179 I CB 0.581 38.706 38.000 0.207 0.000 1.399 179 I HN 0.397 nan 8.210 nan 0.000 0.535 180 D N 3.325 123.698 120.400 -0.045 0.000 2.324 180 D HA 0.093 4.734 4.640 0.002 0.000 0.212 180 D C 0.061 176.355 176.300 -0.010 0.000 0.984 180 D CA 0.952 54.934 54.000 -0.030 0.000 0.885 180 D CB 0.414 41.196 40.800 -0.029 0.000 0.996 180 D HN 0.447 nan 8.370 nan 0.000 0.505 181 D N -0.875 119.507 120.400 -0.030 0.000 2.736 181 D HA 0.316 4.958 4.640 0.002 0.000 0.223 181 D C -1.344 174.953 176.300 -0.005 0.000 1.231 181 D CA -0.483 53.507 54.000 -0.016 0.000 0.818 181 D CB 2.813 43.594 40.800 -0.033 0.000 1.587 181 D HN -0.365 nan 8.370 nan 0.000 0.463 182 V N 2.958 122.882 119.914 0.017 0.000 2.558 182 V HA 0.215 4.336 4.120 0.002 0.000 0.261 182 V C -0.320 175.797 176.094 0.037 0.000 0.958 182 V CA -0.708 61.611 62.300 0.031 0.000 0.852 182 V CB 1.278 33.140 31.823 0.065 0.000 1.067 182 V HN 0.359 nan 8.190 nan 0.000 0.468 183 K N 2.975 123.379 120.400 0.006 0.000 2.234 183 K HA 0.449 4.770 4.320 0.002 0.000 0.277 183 K C 0.044 176.646 176.600 0.004 0.000 1.038 183 K CA -0.354 55.934 56.287 0.001 0.000 0.888 183 K CB 1.263 33.740 32.500 -0.038 0.000 1.091 183 K HN 0.685 nan 8.250 nan 0.000 0.467 184 E N 4.761 124.995 120.200 0.056 0.000 2.301 184 E HA 0.266 4.617 4.350 0.002 0.000 0.275 184 E C -0.848 175.712 176.600 -0.066 0.000 1.030 184 E CA -0.397 56.014 56.400 0.018 0.000 0.852 184 E CB 0.684 30.427 29.700 0.073 0.000 1.060 184 E HN 0.522 nan 8.360 nan 0.000 0.401 185 L N 1.994 123.152 121.223 -0.108 0.000 2.205 185 L HA 0.499 4.840 4.340 0.002 0.000 0.242 185 L C -0.713 176.174 176.870 0.029 0.000 1.115 185 L CA -1.005 53.792 54.840 -0.071 0.000 0.987 185 L CB 1.468 43.400 42.059 -0.212 0.000 1.568 185 L HN 0.621 nan 8.230 nan 0.000 0.450 186 D N -2.476 117.964 120.400 0.067 0.000 2.714 186 D HA 0.230 4.871 4.640 0.002 0.000 0.278 186 D C 0.139 176.350 176.300 -0.148 0.000 1.102 186 D CA -0.685 53.378 54.000 0.105 0.000 1.108 186 D CB 0.260 41.098 40.800 0.063 0.000 1.444 186 D HN 0.229 nan 8.370 nan 0.000 0.568 187 N N -0.087 118.500 118.700 -0.189 0.000 2.184 187 N HA -0.176 4.565 4.740 0.002 0.000 0.190 187 N C 1.237 176.594 175.510 -0.256 0.000 1.011 187 N CA 1.123 53.930 53.050 -0.406 0.000 0.867 187 N CB -0.030 38.401 38.487 -0.093 0.000 0.993 187 N HN 0.449 nan 8.380 nan 0.000 0.433 188 E N 0.068 120.213 120.200 -0.091 0.000 2.017 188 E HA -0.204 4.147 4.350 0.002 0.000 0.193 188 E C 1.855 178.457 176.600 0.004 0.000 0.997 188 E CA 0.799 57.187 56.400 -0.021 0.000 0.804 188 E CB -0.700 29.010 29.700 0.018 0.000 0.757 188 E HN 0.520 nan 8.360 nan 0.000 0.448 189 Y N 1.979 122.235 120.300 -0.073 0.000 2.139 189 Y HA -0.247 4.304 4.550 0.002 0.000 0.282 189 Y C 2.088 178.022 175.900 0.056 0.000 1.179 189 Y CA 1.589 59.687 58.100 -0.004 0.000 1.161 189 Y CB -0.204 38.279 38.460 0.038 0.000 0.970 189 Y HN -0.172 nan 8.280 nan 0.000 0.511 190 V N 0.840 120.728 119.914 -0.043 0.000 3.380 190 V HA -0.157 3.964 4.120 0.002 0.000 0.268 190 V C 1.788 177.849 176.094 -0.055 0.000 1.168 190 V CA 1.388 63.661 62.300 -0.045 0.000 1.156 190 V CB -0.621 30.877 31.823 -0.542 0.000 0.785 190 V HN 0.331 nan 8.190 nan 0.000 0.487 191 K N 1.363 121.690 120.400 -0.121 0.000 2.442 191 K HA -0.143 4.178 4.320 0.002 0.000 0.198 191 K C 1.970 178.492 176.600 -0.129 0.000 1.042 191 K CA 1.018 57.243 56.287 -0.104 0.000 0.958 191 K CB -0.039 32.453 32.500 -0.014 0.000 0.766 191 K HN 0.758 nan 8.250 nan 0.000 0.474 192 Q N -0.234 119.428 119.800 -0.229 0.000 2.403 192 Q HA 0.074 4.415 4.340 0.002 0.000 0.203 192 Q C -0.193 175.535 176.000 -0.452 0.000 0.932 192 Q CA 0.112 55.694 55.803 -0.368 0.000 0.945 192 Q CB 0.031 28.457 28.738 -0.520 0.000 1.045 192 Q HN 0.035 nan 8.270 nan 0.000 0.511 193 F N 1.156 121.003 119.950 -0.171 0.000 2.385 193 F HA 0.281 4.809 4.527 0.002 0.000 0.336 193 F C 1.126 176.865 175.800 -0.103 0.000 1.100 193 F CA -0.943 57.003 58.000 -0.091 0.000 1.116 193 F CB 1.098 40.099 39.000 0.000 0.000 1.166 193 F HN -0.090 nan 8.300 nan 0.000 0.511 194 N N 0.152 118.926 118.700 0.123 0.000 2.432 194 N HA -0.062 4.679 4.740 0.002 0.000 0.174 194 N C 0.246 175.779 175.510 0.037 0.000 1.037 194 N CA 0.384 53.456 53.050 0.038 0.000 0.892 194 N CB 0.078 38.584 38.487 0.031 0.000 1.049 194 N HN 0.557 nan 8.380 nan 0.000 0.442 195 S N 0.644 116.403 115.700 0.099 0.000 2.552 195 S HA 0.000 4.471 4.470 0.002 0.000 0.289 195 S C 1.528 176.153 174.600 0.042 0.000 1.304 195 S CA -0.414 57.836 58.200 0.082 0.000 1.063 195 S CB 0.770 64.053 63.200 0.137 0.000 0.848 195 S HN 0.029 nan 8.310 nan 0.000 0.499 196 L N 2.479 123.726 121.223 0.040 0.000 2.081 196 L HA -0.076 4.265 4.340 0.002 0.000 0.212 196 L C 2.111 179.014 176.870 0.055 0.000 1.080 196 L CA 1.599 56.454 54.840 0.025 0.000 0.754 196 L CB -1.464 40.619 42.059 0.040 0.000 0.893 196 L HN 0.980 nan 8.230 nan 0.000 0.433 197 W N 0.402 121.647 121.300 -0.092 0.000 2.355 197 W HA -0.252 4.411 4.660 0.004 0.000 0.309 197 W C 2.226 178.652 176.519 -0.155 0.000 1.206 197 W CA 1.619 58.898 57.345 -0.111 0.000 1.284 197 W CB -0.077 29.284 29.460 -0.164 0.000 1.145 197 W HN 0.222 nan 8.180 nan 0.000 0.502 198 A N 1.243 123.931 122.820 -0.219 0.000 1.972 198 A HA -0.212 4.109 4.320 0.002 0.000 0.219 198 A C 1.995 179.288 177.584 -0.486 0.000 1.169 198 A CA 1.674 53.426 52.037 -0.474 0.000 0.635 198 A CB -0.709 18.151 19.000 -0.234 0.000 0.810 198 A HN 0.191 nan 8.150 nan 0.000 0.446 199 K N -0.012 120.163 120.400 -0.375 0.000 2.032 199 K HA -0.143 4.178 4.320 0.002 0.000 0.209 199 K C 1.983 178.290 176.600 -0.489 0.000 1.048 199 K CA 1.638 57.626 56.287 -0.498 0.000 0.927 199 K CB -0.363 31.892 32.500 -0.408 0.000 0.712 199 K HN 0.528 nan 8.250 nan 0.000 0.441 200 R N 0.543 120.814 120.500 -0.381 0.000 2.241 200 R HA -0.028 4.313 4.340 0.002 0.000 0.224 200 R C 1.738 177.827 176.300 -0.352 0.000 1.101 200 R CA 0.465 56.379 56.100 -0.311 0.000 0.995 200 R CB -0.089 30.041 30.300 -0.284 0.000 0.870 200 R HN 0.033 nan 8.270 nan 0.000 0.463 201 L N -0.562 120.372 121.223 -0.482 0.000 2.599 201 L HA 0.132 4.473 4.340 0.002 0.000 0.230 201 L C 1.566 178.276 176.870 -0.266 0.000 1.141 201 L CA 0.897 55.527 54.840 -0.350 0.000 0.877 201 L CB -0.537 41.237 42.059 -0.474 0.000 1.009 201 L HN 0.170 nan 8.230 nan 0.000 0.447 202 A N -1.656 120.996 122.820 -0.280 0.000 2.042 202 A HA 0.104 4.425 4.320 0.002 0.000 0.204 202 A C 1.350 179.035 177.584 0.169 0.000 1.712 202 A CA 0.037 52.004 52.037 -0.116 0.000 0.890 202 A CB -0.275 18.623 19.000 -0.170 0.000 1.176 202 A HN 0.144 nan 8.150 nan 0.000 0.573 203 F N 1.829 121.714 119.950 -0.107 0.000 2.816 203 F HA 0.231 4.759 4.527 0.002 0.000 0.302 203 F C 1.717 177.482 175.800 -0.058 0.000 1.178 203 F CA -0.292 57.665 58.000 -0.072 0.000 1.421 203 F CB -1.554 37.408 39.000 -0.063 0.000 1.114 203 F HN 0.237 nan 8.300 nan 0.000 0.573 204 G N 0.838 109.697 108.800 0.098 0.000 3.229 204 G HA2 0.216 4.177 3.960 0.002 0.000 0.165 204 G HA3 0.216 4.177 3.960 0.002 0.000 0.165 204 G C 0.258 175.187 174.900 0.049 0.000 1.753 204 G CA -0.486 44.640 45.100 0.044 0.000 1.054 204 G HN 0.232 nan 8.290 nan 0.000 0.544 205 R N 0.235 120.758 120.500 0.038 0.000 2.720 205 R HA 0.502 4.843 4.340 0.002 0.000 0.272 205 R C -0.423 175.916 176.300 0.065 0.000 0.991 205 R CA -0.715 55.410 56.100 0.042 0.000 1.010 205 R CB 1.388 31.706 30.300 0.029 0.000 1.141 205 R HN 0.295 nan 8.270 nan 0.000 0.494 206 K N 1.592 122.030 120.400 0.064 0.000 2.436 206 K HA 0.030 4.351 4.320 0.002 0.000 0.275 206 K C -0.248 176.401 176.600 0.081 0.000 0.999 206 K CA 0.310 56.653 56.287 0.095 0.000 0.980 206 K CB 0.727 33.266 32.500 0.066 0.000 0.919 206 K HN 0.627 nan 8.250 nan 0.000 0.484 207 R N 0.513 121.094 120.500 0.136 0.000 3.407 207 R HA 0.416 4.757 4.340 0.002 0.000 0.249 207 R C -1.146 175.073 176.300 -0.134 0.000 1.359 207 R CA -0.720 55.325 56.100 -0.092 0.000 1.012 207 R CB 1.709 31.777 30.300 -0.387 0.000 1.511 207 R HN 0.570 nan 8.270 nan 0.000 0.474 208 S N 0.068 115.487 115.700 -0.469 0.000 2.619 208 S HA 0.520 4.991 4.470 0.002 0.000 0.280 208 S C -1.620 172.555 174.600 -0.709 0.000 1.150 208 S CA -0.483 57.477 58.200 -0.402 0.000 0.978 208 S CB 1.005 63.993 63.200 -0.353 0.000 1.041 208 S HN 0.343 nan 8.310 nan 0.000 0.485 209 F N 2.846 122.562 119.950 -0.389 0.000 2.451 209 F HA 0.471 4.998 4.527 0.001 0.000 0.367 209 F C -0.305 175.331 175.800 -0.273 0.000 1.100 209 F CA -0.796 57.063 58.000 -0.234 0.000 1.171 209 F CB 0.261 39.219 39.000 -0.071 0.000 1.405 209 F HN 0.444 nan 8.300 nan 0.000 0.482 210 F N 1.700 121.671 119.950 0.035 0.000 2.496 210 F HA 0.393 4.921 4.527 0.002 0.000 0.344 210 F C 0.633 176.343 175.800 -0.150 0.000 1.155 210 F CA -0.269 57.653 58.000 -0.129 0.000 1.302 210 F CB 0.561 39.332 39.000 -0.382 0.000 1.159 210 F HN 0.343 nan 8.300 nan 0.000 0.595 211 R N 0.460 120.961 120.500 0.001 0.000 2.673 211 R HA 0.794 5.135 4.340 0.002 0.000 0.281 211 R C -2.511 173.753 176.300 -0.060 0.000 0.991 211 R CA -0.670 55.402 56.100 -0.046 0.000 0.896 211 R CB 1.906 32.129 30.300 -0.129 0.000 1.201 211 R HN 0.504 nan 8.270 nan 0.000 0.457 212 V N 3.522 123.421 119.914 -0.025 0.000 2.525 212 V HA 0.519 4.640 4.120 0.002 0.000 0.299 212 V C -0.867 175.163 176.094 -0.108 0.000 1.034 212 V CA -0.498 61.807 62.300 0.008 0.000 0.863 212 V CB 1.803 33.730 31.823 0.173 0.000 0.999 212 V HN 0.993 nan 8.190 nan 0.000 0.423 213 S N 2.842 118.411 115.700 -0.217 0.000 2.599 213 S HA 1.047 5.518 4.470 0.002 0.000 0.294 213 S C -0.115 174.007 174.600 -0.797 0.000 1.094 213 S CA -0.190 57.640 58.200 -0.617 0.000 0.931 213 S CB 2.532 65.554 63.200 -0.296 0.000 1.093 213 S HN 1.536 nan 8.310 nan 0.000 0.488 214 G N 0.512 108.474 108.800 -1.396 0.000 2.323 214 G HA2 0.408 4.369 3.960 0.002 0.000 0.291 214 G HA3 0.408 4.369 3.960 0.002 0.000 0.291 214 G C -1.446 173.013 174.900 -0.735 0.000 1.278 214 G CA -0.611 43.987 45.100 -0.835 0.000 0.860 214 G HN 1.226 nan 8.290 nan 0.000 0.504 215 H N -1.610 117.424 119.070 -0.059 0.000 2.754 215 H HA 0.836 5.393 4.556 0.002 0.000 0.352 215 H C -0.520 175.041 175.328 0.387 0.000 1.213 215 H CA -0.828 55.303 56.048 0.138 0.000 1.244 215 H CB 1.408 31.229 29.762 0.098 0.000 1.843 215 H HN 0.450 nan 8.280 nan 0.000 0.587 216 V N 0.000 120.223 119.914 0.514 0.000 2.409 216 V HA 0.000 4.121 4.120 0.002 0.000 0.244 216 V CA 0.000 62.514 62.300 0.356 0.000 1.235 216 V CB 0.000 31.972 31.823 0.248 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556