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 2hk9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MINAQTQLYG VIGFPVKHSL SPVFQNALIR YAGLNAVYLA FEINPEELKK DATA SEQUENCE AFEGFKALKV KGINVTVPFK EEIIPLLDYV EDTAKEIGAV NTVKFENGKA DATA SEQUENCE YGYNTDWIGF LKSLKSLIPE VKEKSILVLG AGGASRAVIY ALVKEGAKVF DATA SEQUENCE LWNRTKEKAI KLAQKFPLEV VNSPEEVIDK VQVIVNTTSV GLKDEDPEIF DATA SEQUENCE NYDLIKKDHV VVDIIYKETK LLKKAKEKGA KLLDGLPMLL WQGIEAFKIW DATA SEQUENCE NGCEVPYSVA ERSVRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.608 32.600 0.012 0.000 1.302 2 I N 3.771 124.349 120.570 0.013 0.000 2.371 2 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 2 I C -0.525 175.599 176.117 0.011 0.000 1.028 2 I CA -0.195 61.114 61.300 0.015 0.000 1.345 2 I CB 0.698 38.707 38.000 0.015 0.000 1.407 2 I HN 0.443 nan 8.210 nan 0.000 0.501 3 N N 4.535 123.241 118.700 0.010 0.000 3.343 3 N HA 0.450 5.190 4.740 -0.000 0.000 0.330 3 N C 0.192 175.703 175.510 0.003 0.000 1.560 3 N CA -0.666 52.387 53.050 0.006 0.000 0.752 3 N CB 0.615 39.105 38.487 0.005 0.000 1.863 3 N HN 0.372 nan 8.380 nan 0.000 0.636 4 A N -1.350 121.470 122.820 -0.001 0.000 2.248 4 A HA -0.042 4.278 4.320 -0.000 0.000 0.210 4 A C 0.998 178.578 177.584 -0.007 0.000 1.174 4 A CA 0.890 52.924 52.037 -0.005 0.000 0.750 4 A CB -0.716 18.279 19.000 -0.007 0.000 0.780 4 A HN 0.610 nan 8.150 nan 0.000 0.478 5 Q N -0.594 119.205 119.800 -0.003 0.000 2.194 5 Q HA 0.085 4.425 4.340 -0.000 0.000 0.214 5 Q C -0.496 175.505 176.000 0.002 0.000 0.838 5 Q CA -0.139 55.663 55.803 -0.003 0.000 0.972 5 Q CB 0.594 29.332 28.738 0.001 0.000 1.131 5 Q HN 0.426 nan 8.270 nan 0.000 0.498 6 T N 2.271 116.829 114.554 0.006 0.000 2.870 6 T HA 0.104 4.454 4.350 -0.000 0.000 0.300 6 T C 0.141 174.844 174.700 0.005 0.000 0.989 6 T CA 0.251 62.361 62.100 0.017 0.000 1.139 6 T CB 0.784 69.666 68.868 0.023 0.000 0.920 6 T HN 0.148 nan 8.240 nan 0.000 0.537 7 Q N 1.785 121.595 119.800 0.017 0.000 2.256 7 Q HA 0.588 4.928 4.340 -0.000 0.000 0.232 7 Q C -0.574 175.398 176.000 -0.048 0.000 0.965 7 Q CA -0.720 55.060 55.803 -0.038 0.000 0.908 7 Q CB 1.359 30.074 28.738 -0.039 0.000 1.209 7 Q HN 0.490 nan 8.270 nan 0.000 0.489 8 L N 1.535 122.635 121.223 -0.206 0.000 2.341 8 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 8 L C -1.528 175.041 176.870 -0.502 0.000 1.005 8 L CA -0.512 54.214 54.840 -0.190 0.000 0.818 8 L CB 0.915 42.913 42.059 -0.101 0.000 1.259 8 L HN 0.677 nan 8.230 nan 0.000 0.418 9 Y N 1.841 122.006 120.300 -0.226 0.000 2.790 9 Y HA 0.883 5.433 4.550 -0.000 0.000 0.323 9 Y C 0.544 176.057 175.900 -0.645 0.000 1.230 9 Y CA -0.335 57.495 58.100 -0.449 0.000 1.121 9 Y CB 2.281 40.498 38.460 -0.405 0.000 1.328 9 Y HN 0.573 nan 8.280 nan 0.000 0.514 10 G N -0.509 107.696 108.800 -0.993 0.000 2.336 10 G HA2 0.374 4.334 3.960 -0.000 0.000 0.300 10 G HA3 0.374 4.334 3.960 -0.000 0.000 0.300 10 G C -2.538 171.973 174.900 -0.649 0.000 1.375 10 G CA -0.510 43.809 45.100 -1.302 0.000 0.885 10 G HN 0.686 nan 8.290 nan 0.000 0.599 11 V N 0.706 120.478 119.914 -0.236 0.000 2.628 11 V HA 0.853 4.973 4.120 -0.000 0.000 0.306 11 V C 0.057 176.329 176.094 0.296 0.000 1.045 11 V CA -0.758 61.655 62.300 0.189 0.000 0.905 11 V CB 1.310 33.336 31.823 0.338 0.000 0.997 11 V HN 1.157 nan 8.190 nan 0.000 0.436 12 I N 4.063 124.862 120.570 0.383 0.000 2.603 12 I HA 1.089 5.259 4.170 -0.000 0.000 0.300 12 I C 0.050 176.499 176.117 0.553 0.000 1.017 12 I CA -0.208 61.385 61.300 0.488 0.000 1.098 12 I CB 1.931 40.217 38.000 0.477 0.000 1.279 12 I HN 0.870 nan 8.210 nan 0.000 0.437 13 G N 3.738 112.922 108.800 0.640 0.000 2.341 13 G HA2 0.540 4.500 3.960 -0.000 0.000 0.299 13 G HA3 0.540 4.500 3.960 -0.000 0.000 0.299 13 G C -2.171 173.079 174.900 0.584 0.000 1.274 13 G CA -0.586 44.865 45.100 0.584 0.000 0.853 13 G HN 0.754 nan 8.290 nan 0.000 0.493 14 F N 1.826 121.839 119.950 0.105 0.000 3.543 14 F HA 0.478 5.005 4.527 -0.000 0.000 0.381 14 F C -2.439 173.368 175.800 0.010 0.000 1.203 14 F CA -1.007 57.039 58.000 0.077 0.000 1.397 14 F CB 1.807 40.833 39.000 0.043 0.000 1.902 14 F HN 0.442 nan 8.300 nan 0.000 0.767 15 P HA 0.501 nan 4.420 nan 0.000 0.278 15 P C -0.114 177.239 177.300 0.088 0.000 1.266 15 P CA -0.149 62.872 63.100 -0.132 0.000 0.807 15 P CB 2.347 33.950 31.700 -0.161 0.000 1.094 16 V N -4.109 115.887 119.914 0.137 0.000 3.443 16 V HA 0.226 4.346 4.120 -0.000 0.000 0.277 16 V C 1.652 177.846 176.094 0.167 0.000 1.648 16 V CA -0.046 62.370 62.300 0.193 0.000 1.058 16 V CB -0.429 31.538 31.823 0.239 0.000 0.877 16 V HN 0.169 nan 8.190 nan 0.000 0.417 17 K N 1.147 121.638 120.400 0.151 0.000 2.360 17 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 17 K C 1.107 177.677 176.600 -0.050 0.000 1.046 17 K CA 1.582 57.915 56.287 0.077 0.000 0.940 17 K CB -0.522 32.039 32.500 0.102 0.000 0.748 17 K HN 0.805 nan 8.250 nan 0.000 0.465 18 H N -1.723 117.392 119.070 0.075 0.000 2.475 18 H HA 0.266 4.822 4.556 -0.000 0.000 0.276 18 H C -0.452 174.979 175.328 0.173 0.000 1.126 18 H CA -0.351 55.752 56.048 0.091 0.000 1.023 18 H CB 0.482 30.275 29.762 0.052 0.000 1.669 18 H HN -0.078 nan 8.280 nan 0.000 0.573 19 S N 0.187 116.037 115.700 0.251 0.000 2.576 19 S HA 0.128 4.598 4.470 -0.000 0.000 0.276 19 S C 1.213 175.941 174.600 0.214 0.000 1.339 19 S CA -0.451 57.934 58.200 0.309 0.000 1.039 19 S CB 0.554 63.901 63.200 0.246 0.000 0.902 19 S HN 0.514 nan 8.310 nan 0.000 0.516 20 L N 3.620 124.942 121.223 0.165 0.000 2.554 20 L HA 0.084 4.424 4.340 -0.000 0.000 0.225 20 L C 2.441 179.305 176.870 -0.010 0.000 1.104 20 L CA 0.124 55.002 54.840 0.062 0.000 0.866 20 L CB -0.335 41.709 42.059 -0.024 0.000 1.047 20 L HN 0.647 nan 8.230 nan 0.000 0.468 21 S N 0.943 116.602 115.700 -0.069 0.000 2.380 21 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 21 S C -0.643 173.525 174.600 -0.721 0.000 1.043 21 S CA 1.690 59.586 58.200 -0.506 0.000 1.038 21 S CB -0.826 62.263 63.200 -0.184 0.000 0.872 21 S HN 0.292 nan 8.310 nan 0.000 0.456 22 P HA -0.020 nan 4.420 nan 0.000 0.218 22 P C 1.471 178.636 177.300 -0.225 0.000 1.149 22 P CA 0.678 63.694 63.100 -0.141 0.000 0.817 22 P CB -0.075 31.652 31.700 0.045 0.000 0.785 23 V N -0.051 119.759 119.914 -0.174 0.000 2.237 23 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 23 V C 2.248 178.273 176.094 -0.116 0.000 1.046 23 V CA 2.303 64.545 62.300 -0.096 0.000 1.007 23 V CB -1.671 30.143 31.823 -0.015 0.000 0.638 23 V HN 0.117 nan 8.190 nan 0.000 0.445 24 F N 0.334 120.170 119.950 -0.189 0.000 2.293 24 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 24 F C 2.310 177.966 175.800 -0.239 0.000 1.089 24 F CA 0.908 58.770 58.000 -0.229 0.000 1.377 24 F CB -0.851 37.977 39.000 -0.288 0.000 1.051 24 F HN 0.003 nan 8.300 nan 0.000 0.511 25 Q N 1.478 120.644 119.800 -1.058 0.000 2.050 25 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 25 Q C 1.903 177.713 176.000 -0.317 0.000 0.980 25 Q CA 1.545 56.861 55.803 -0.812 0.000 0.840 25 Q CB -0.874 26.958 28.738 -1.511 0.000 0.898 25 Q HN 0.519 nan 8.270 nan 0.000 0.424 26 N N 0.434 118.981 118.700 -0.256 0.000 2.223 26 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 26 N C 1.599 177.090 175.510 -0.032 0.000 1.016 26 N CA 1.172 54.181 53.050 -0.070 0.000 0.863 26 N CB -0.044 38.421 38.487 -0.037 0.000 0.983 26 N HN 0.226 nan 8.380 nan 0.000 0.429 27 A N 1.238 124.022 122.820 -0.060 0.000 1.930 27 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 27 A C 2.368 179.940 177.584 -0.020 0.000 1.175 27 A CA 0.704 52.724 52.037 -0.027 0.000 0.627 27 A CB -0.564 18.413 19.000 -0.038 0.000 0.815 27 A HN 0.184 nan 8.150 nan 0.000 0.443 28 L N -0.646 120.538 121.223 -0.066 0.000 2.083 28 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 28 L C 2.457 179.346 176.870 0.031 0.000 1.083 28 L CA 1.150 55.886 54.840 -0.173 0.000 0.752 28 L CB -0.582 41.262 42.059 -0.358 0.000 0.899 28 L HN 0.362 nan 8.230 nan 0.000 0.433 29 I N -0.753 119.926 120.570 0.182 0.000 2.179 29 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 29 I C 2.939 179.147 176.117 0.152 0.000 1.088 29 I CA 0.933 62.378 61.300 0.241 0.000 1.357 29 I CB -0.355 37.726 38.000 0.135 0.000 1.051 29 I HN 0.264 nan 8.210 nan 0.000 0.409 30 R N 0.576 121.134 120.500 0.097 0.000 2.080 30 R HA -0.260 4.080 4.340 -0.000 0.000 0.236 30 R C 2.397 178.746 176.300 0.082 0.000 1.137 30 R CA 2.119 58.261 56.100 0.070 0.000 0.943 30 R CB -1.008 29.321 30.300 0.049 0.000 0.846 30 R HN 0.383 nan 8.270 nan 0.000 0.431 31 Y N 0.519 120.798 120.300 -0.035 0.000 2.165 31 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 31 Y C 1.980 177.866 175.900 -0.024 0.000 1.155 31 Y CA 2.070 60.139 58.100 -0.052 0.000 1.164 31 Y CB -0.361 38.033 38.460 -0.111 0.000 0.978 31 Y HN 0.174 nan 8.280 nan 0.000 0.513 32 A N -0.182 122.738 122.820 0.167 0.000 2.169 32 A HA 0.281 4.601 4.320 -0.000 0.000 0.212 32 A C 1.669 179.291 177.584 0.063 0.000 1.153 32 A CA 0.729 52.851 52.037 0.141 0.000 0.756 32 A CB -1.291 17.945 19.000 0.393 0.000 0.813 32 A HN 0.982 nan 8.150 nan 0.000 0.471 33 G N -0.357 108.470 108.800 0.046 0.000 2.324 33 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.292 33 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.292 33 G C -0.215 174.720 174.900 0.059 0.000 1.079 33 G CA 0.422 45.538 45.100 0.027 0.000 1.026 33 G HN 0.479 nan 8.290 nan 0.000 0.506 34 L N -0.560 120.717 121.223 0.090 0.000 2.334 34 L HA 0.493 4.833 4.340 -0.000 0.000 0.272 34 L C 0.538 177.452 176.870 0.073 0.000 1.020 34 L CA -1.276 53.615 54.840 0.085 0.000 0.812 34 L CB 1.612 43.731 42.059 0.100 0.000 1.264 34 L HN 0.174 nan 8.230 nan 0.000 0.439 35 N N 1.915 120.655 118.700 0.066 0.000 3.034 35 N HA 0.544 5.284 4.740 -0.000 0.000 0.265 35 N C -1.089 174.468 175.510 0.078 0.000 1.166 35 N CA -0.022 53.063 53.050 0.058 0.000 1.081 35 N CB 0.333 38.844 38.487 0.040 0.000 1.378 35 N HN 0.741 nan 8.380 nan 0.000 0.520 36 A N 0.682 123.562 122.820 0.099 0.000 2.608 36 A HA 0.613 4.933 4.320 -0.000 0.000 0.292 36 A C -1.212 176.454 177.584 0.137 0.000 1.066 36 A CA -0.619 51.503 52.037 0.143 0.000 0.676 36 A CB 0.792 19.962 19.000 0.283 0.000 1.277 36 A HN 0.413 nan 8.150 nan 0.000 0.413 37 V N -1.524 118.479 119.914 0.147 0.000 2.914 37 V HA 0.864 4.984 4.120 -0.000 0.000 0.314 37 V C -0.977 175.230 176.094 0.189 0.000 1.084 37 V CA -0.867 61.510 62.300 0.128 0.000 0.963 37 V CB 1.627 33.493 31.823 0.072 0.000 1.025 37 V HN 1.344 nan 8.190 nan 0.000 0.432 38 Y N 3.404 123.708 120.300 0.007 0.000 2.328 38 Y HA 0.817 5.367 4.550 -0.000 0.000 0.336 38 Y C -0.843 175.003 175.900 -0.091 0.000 0.960 38 Y CA -0.887 57.203 58.100 -0.017 0.000 1.134 38 Y CB 1.449 39.872 38.460 -0.061 0.000 1.166 38 Y HN 0.811 nan 8.280 nan 0.000 0.464 39 L N 4.420 125.494 121.223 -0.248 0.000 2.271 39 L HA 0.952 5.292 4.340 -0.000 0.000 0.265 39 L C -0.556 175.991 176.870 -0.539 0.000 1.013 39 L CA -1.618 53.009 54.840 -0.356 0.000 0.820 39 L CB 1.691 43.437 42.059 -0.522 0.000 1.352 39 L HN 0.662 nan 8.230 nan 0.000 0.443 40 A N 0.390 122.911 122.820 -0.497 0.000 2.330 40 A HA 0.814 5.134 4.320 -0.000 0.000 0.327 40 A C -1.439 175.844 177.584 -0.502 0.000 1.155 40 A CA -0.239 51.602 52.037 -0.326 0.000 0.803 40 A CB 0.643 19.603 19.000 -0.067 0.000 1.208 40 A HN 0.412 nan 8.150 nan 0.000 0.477 41 F N 0.629 120.672 119.950 0.155 0.000 2.460 41 F HA 0.367 4.894 4.527 -0.000 0.000 0.341 41 F C 0.395 176.339 175.800 0.240 0.000 1.130 41 F CA -0.444 57.666 58.000 0.185 0.000 0.962 41 F CB 2.117 41.261 39.000 0.239 0.000 1.171 41 F HN 0.693 nan 8.300 nan 0.000 0.436 42 E N 4.587 125.021 120.200 0.391 0.000 1.996 42 E HA 0.389 4.739 4.350 -0.000 0.000 0.280 42 E C -0.719 176.141 176.600 0.433 0.000 1.092 42 E CA -0.125 56.529 56.400 0.424 0.000 0.862 42 E CB 0.412 30.313 29.700 0.335 0.000 1.066 42 E HN 0.515 nan 8.360 nan 0.000 0.396 43 I N 3.855 124.704 120.570 0.465 0.000 2.353 43 I HA 0.172 4.342 4.170 -0.000 0.000 0.293 43 I C 0.066 176.269 176.117 0.144 0.000 0.992 43 I CA -1.036 60.421 61.300 0.262 0.000 1.268 43 I CB 1.176 39.253 38.000 0.128 0.000 1.387 43 I HN 0.395 nan 8.210 nan 0.000 0.478 44 N N 8.122 126.792 118.700 -0.049 0.000 2.468 44 N HA 0.059 4.799 4.740 -0.000 0.000 0.265 44 N C -1.738 173.665 175.510 -0.178 0.000 1.199 44 N CA -1.478 51.389 53.050 -0.304 0.000 0.928 44 N CB 0.457 38.854 38.487 -0.149 0.000 1.059 44 N HN 0.323 nan 8.380 nan 0.000 0.467 45 P HA -0.165 nan 4.420 nan 0.000 0.219 45 P C 0.130 177.472 177.300 0.070 0.000 1.145 45 P CA 1.385 64.501 63.100 0.026 0.000 0.813 45 P CB 0.286 31.886 31.700 -0.166 0.000 0.771 46 E N -1.241 118.941 120.200 -0.031 0.000 2.501 46 E HA 0.064 4.414 4.350 -0.000 0.000 0.200 46 E C 0.362 176.942 176.600 -0.033 0.000 1.016 46 E CA 0.083 56.472 56.400 -0.019 0.000 0.921 46 E CB 0.194 29.876 29.700 -0.030 0.000 1.034 46 E HN 0.397 nan 8.360 nan 0.000 0.468 47 E N 0.705 120.876 120.200 -0.049 0.000 2.995 47 E HA 0.120 4.470 4.350 -0.000 0.000 0.203 47 E C 1.089 177.619 176.600 -0.117 0.000 0.980 47 E CA -0.095 56.260 56.400 -0.074 0.000 1.172 47 E CB 0.724 30.379 29.700 -0.075 0.000 1.088 47 E HN 0.125 nan 8.360 nan 0.000 0.463 48 L N 1.231 122.373 121.223 -0.135 0.000 2.005 48 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 48 L C 2.338 179.135 176.870 -0.123 0.000 1.072 48 L CA 1.831 56.523 54.840 -0.247 0.000 0.744 48 L CB -0.169 41.703 42.059 -0.312 0.000 0.895 48 L HN 0.157 nan 8.230 nan 0.000 0.433 49 K N 0.226 120.582 120.400 -0.073 0.000 2.063 49 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 49 K C 2.226 178.838 176.600 0.021 0.000 1.048 49 K CA 1.844 58.129 56.287 -0.003 0.000 0.928 49 K CB -0.066 32.424 32.500 -0.017 0.000 0.713 49 K HN 0.171 nan 8.250 nan 0.000 0.442 50 K N -0.187 120.182 120.400 -0.051 0.000 2.097 50 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 50 K C 1.898 178.393 176.600 -0.175 0.000 1.050 50 K CA 1.188 57.420 56.287 -0.092 0.000 0.938 50 K CB -0.121 32.321 32.500 -0.098 0.000 0.718 50 K HN 0.247 nan 8.250 nan 0.000 0.442 51 A N 0.232 122.917 122.820 -0.224 0.000 1.968 51 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 51 A C 1.881 179.123 177.584 -0.570 0.000 1.169 51 A CA 0.849 52.609 52.037 -0.461 0.000 0.638 51 A CB -0.571 18.178 19.000 -0.419 0.000 0.812 51 A HN 0.468 nan 8.150 nan 0.000 0.446 52 F N 0.849 120.624 119.950 -0.291 0.000 2.128 52 F HA -0.063 4.464 4.527 -0.000 0.000 0.295 52 F C 2.171 177.931 175.800 -0.066 0.000 1.100 52 F CA 1.799 59.790 58.000 -0.015 0.000 1.260 52 F CB -0.008 39.031 39.000 0.065 0.000 1.009 52 F HN 0.182 nan 8.300 nan 0.000 0.476 53 E N 0.202 120.374 120.200 -0.046 0.000 2.204 53 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 53 E C 2.433 178.869 176.600 -0.272 0.000 0.989 53 E CA 0.952 57.266 56.400 -0.143 0.000 0.824 53 E CB -0.866 28.809 29.700 -0.041 0.000 0.756 53 E HN 0.558 nan 8.360 nan 0.000 0.477 54 G N 0.276 108.863 108.800 -0.355 0.000 2.403 54 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 54 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 54 G C 1.281 175.896 174.900 -0.475 0.000 1.154 54 G CA 0.117 44.965 45.100 -0.421 0.000 0.784 54 G HN 0.139 nan 8.290 nan 0.000 0.538 55 F N 1.502 121.153 119.950 -0.500 0.000 2.171 55 F HA 0.044 4.571 4.527 -0.000 0.000 0.300 55 F C 2.642 177.922 175.800 -0.866 0.000 1.090 55 F CA 1.056 58.633 58.000 -0.705 0.000 1.293 55 F CB -0.221 38.278 39.000 -0.835 0.000 1.013 55 F HN 0.115 nan 8.300 nan 0.000 0.486 56 K N -0.077 119.942 120.400 -0.635 0.000 2.001 56 K HA -0.054 4.265 4.320 -0.000 0.000 0.208 56 K C 2.379 178.783 176.600 -0.327 0.000 1.048 56 K CA 1.234 57.198 56.287 -0.538 0.000 0.932 56 K CB -0.635 31.640 32.500 -0.375 0.000 0.715 56 K HN 0.178 nan 8.250 nan 0.000 0.437 57 A N 1.288 123.949 122.820 -0.266 0.000 1.940 57 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 57 A C 1.977 179.450 177.584 -0.185 0.000 1.176 57 A CA 1.448 53.370 52.037 -0.191 0.000 0.631 57 A CB -0.438 18.460 19.000 -0.171 0.000 0.814 57 A HN 0.122 nan 8.150 nan 0.000 0.446 58 L N -1.469 119.623 121.223 -0.218 0.000 2.478 58 L HA 0.085 4.425 4.340 -0.000 0.000 0.223 58 L C 0.623 177.380 176.870 -0.188 0.000 1.140 58 L CA 1.141 55.872 54.840 -0.182 0.000 0.842 58 L CB -0.524 41.428 42.059 -0.178 0.000 0.953 58 L HN 0.451 nan 8.230 nan 0.000 0.452 59 K N -1.293 118.961 120.400 -0.242 0.000 3.200 59 K HA -0.131 4.189 4.320 -0.000 0.000 0.272 59 K C -0.174 176.256 176.600 -0.283 0.000 1.150 59 K CA -0.079 56.066 56.287 -0.237 0.000 0.801 59 K CB -2.174 30.234 32.500 -0.153 0.000 1.269 59 K HN 0.028 nan 8.250 nan 0.000 0.500 60 V N 1.623 121.302 119.914 -0.391 0.000 2.673 60 V HA -0.077 4.043 4.120 -0.000 0.000 0.303 60 V C 1.705 177.580 176.094 -0.365 0.000 1.046 60 V CA 0.250 62.298 62.300 -0.419 0.000 1.126 60 V CB 1.130 32.674 31.823 -0.466 0.000 0.934 60 V HN 0.244 nan 8.190 nan 0.000 0.487 61 K N 2.835 122.891 120.400 -0.574 0.000 2.116 61 K HA 0.198 4.518 4.320 -0.000 0.000 0.203 61 K C 0.750 177.156 176.600 -0.323 0.000 1.052 61 K CA 1.090 57.062 56.287 -0.526 0.000 0.952 61 K CB 0.111 32.011 32.500 -1.000 0.000 0.729 61 K HN 0.884 nan 8.250 nan 0.000 0.446 62 G N 0.814 109.271 108.800 -0.572 0.000 2.547 62 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 62 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 62 G C -1.531 173.186 174.900 -0.305 0.000 1.471 62 G CA -0.800 44.069 45.100 -0.385 0.000 0.798 62 G HN 0.117 nan 8.290 nan 0.000 0.504 63 I N -2.341 118.347 120.570 0.197 0.000 2.918 63 I HA 0.587 4.756 4.170 -0.000 0.000 0.301 63 I C -1.195 175.256 176.117 0.556 0.000 1.312 63 I CA -1.249 60.173 61.300 0.204 0.000 1.007 63 I CB 2.309 40.274 38.000 -0.058 0.000 1.281 63 I HN 0.452 nan 8.210 nan 0.000 0.440 64 N N 1.877 120.886 118.700 0.515 0.000 2.489 64 N HA 0.751 5.491 4.740 -0.000 0.000 0.284 64 N C -1.337 174.388 175.510 0.359 0.000 1.158 64 N CA -0.805 52.523 53.050 0.462 0.000 0.965 64 N CB 2.440 41.217 38.487 0.483 0.000 1.195 64 N HN 0.378 nan 8.380 nan 0.000 0.506 65 V N 0.382 120.492 119.914 0.325 0.000 2.588 65 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 65 V C 0.049 176.333 176.094 0.316 0.000 1.042 65 V CA -0.564 61.939 62.300 0.339 0.000 0.877 65 V CB 1.560 33.568 31.823 0.310 0.000 0.996 65 V HN 0.712 nan 8.190 nan 0.000 0.425 66 T N 2.112 116.871 114.554 0.343 0.000 2.773 66 T HA 0.535 4.885 4.350 -0.000 0.000 0.278 66 T C -0.411 174.408 174.700 0.200 0.000 1.011 66 T CA -0.360 61.898 62.100 0.263 0.000 1.014 66 T CB 1.916 70.941 68.868 0.261 0.000 1.293 66 T HN 0.736 nan 8.240 nan 0.000 0.554 67 V N 4.158 124.141 119.914 0.115 0.000 2.726 67 V HA 0.256 4.376 4.120 -0.000 0.000 0.304 67 V C -1.919 174.079 176.094 -0.160 0.000 1.115 67 V CA -0.299 62.001 62.300 0.001 0.000 1.264 67 V CB 0.902 32.739 31.823 0.024 0.000 0.867 67 V HN 0.762 nan 8.190 nan 0.000 0.498 68 P HA 0.287 nan 4.420 nan 0.000 0.269 68 P C -0.203 176.886 177.300 -0.351 0.000 1.857 68 P CA -0.077 62.818 63.100 -0.343 0.000 1.213 68 P CB 0.112 31.640 31.700 -0.287 0.000 1.702 69 F N -0.145 119.878 119.950 0.123 0.000 2.720 69 F HA 0.337 4.864 4.527 -0.000 0.000 0.301 69 F C 2.105 177.954 175.800 0.083 0.000 1.103 69 F CA -0.112 57.948 58.000 0.099 0.000 1.291 69 F CB -0.237 38.841 39.000 0.130 0.000 1.086 69 F HN -0.132 nan 8.300 nan 0.000 0.592 70 K N 0.810 121.351 120.400 0.235 0.000 2.144 70 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 70 K C 1.547 178.218 176.600 0.119 0.000 1.047 70 K CA 2.232 58.621 56.287 0.170 0.000 0.927 70 K CB -0.138 32.444 32.500 0.136 0.000 0.716 70 K HN 0.411 nan 8.250 nan 0.000 0.454 71 E N -0.191 120.070 120.200 0.102 0.000 2.127 71 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 71 E C 1.825 178.456 176.600 0.052 0.000 0.964 71 E CA 0.278 56.715 56.400 0.061 0.000 0.832 71 E CB 0.190 29.918 29.700 0.046 0.000 0.790 71 E HN 0.275 nan 8.360 nan 0.000 0.465 72 E N 0.854 121.109 120.200 0.093 0.000 2.160 72 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 72 E C 2.033 178.635 176.600 0.004 0.000 0.991 72 E CA 0.645 57.089 56.400 0.074 0.000 0.810 72 E CB -0.066 29.736 29.700 0.169 0.000 0.742 72 E HN 0.142 nan 8.360 nan 0.000 0.466 73 I N 1.199 121.779 120.570 0.016 0.000 2.454 73 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 73 I C 1.872 177.892 176.117 -0.163 0.000 1.156 73 I CA 1.000 62.237 61.300 -0.106 0.000 1.433 73 I CB -0.000 37.993 38.000 -0.012 0.000 1.082 73 I HN 0.089 nan 8.210 nan 0.000 0.432 74 I N 1.188 121.706 120.570 -0.086 0.000 2.118 74 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 74 I C -0.238 175.806 176.117 -0.121 0.000 1.070 74 I CA 1.678 62.919 61.300 -0.097 0.000 1.327 74 I CB -2.059 35.902 38.000 -0.065 0.000 1.034 74 I HN 0.213 nan 8.210 nan 0.000 0.405 75 P HA -0.134 nan 4.420 nan 0.000 0.219 75 P C 1.748 178.971 177.300 -0.128 0.000 1.146 75 P CA 1.292 64.332 63.100 -0.100 0.000 0.808 75 P CB -0.013 31.641 31.700 -0.077 0.000 0.779 76 L N -2.335 118.754 121.223 -0.224 0.000 2.313 76 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 76 L C 1.262 178.006 176.870 -0.209 0.000 1.119 76 L CA 0.209 54.859 54.840 -0.315 0.000 0.809 76 L CB -0.799 40.804 42.059 -0.760 0.000 0.933 76 L HN -0.022 nan 8.230 nan 0.000 0.449 77 L N 0.217 121.335 121.223 -0.175 0.000 2.472 77 L HA 0.021 4.361 4.340 -0.000 0.000 0.260 77 L C 1.011 177.869 176.870 -0.020 0.000 1.209 77 L CA -0.060 54.759 54.840 -0.034 0.000 0.817 77 L CB 0.411 42.423 42.059 -0.079 0.000 1.106 77 L HN 0.086 nan 8.230 nan 0.000 0.479 78 D N -0.722 119.660 120.400 -0.029 0.000 2.324 78 D HA -0.002 4.638 4.640 -0.000 0.000 0.212 78 D C -0.389 175.887 176.300 -0.041 0.000 0.984 78 D CA 1.099 55.066 54.000 -0.056 0.000 0.885 78 D CB 0.666 41.398 40.800 -0.113 0.000 0.996 78 D HN 0.367 nan 8.370 nan 0.000 0.505 79 Y N 0.500 120.650 120.300 -0.249 0.000 2.524 79 Y HA 0.432 4.982 4.550 -0.000 0.000 0.347 79 Y C -1.648 174.152 175.900 -0.167 0.000 1.005 79 Y CA -0.866 57.122 58.100 -0.186 0.000 1.025 79 Y CB 1.856 40.205 38.460 -0.186 0.000 1.275 79 Y HN -0.387 nan 8.280 nan 0.000 0.460 80 V N 5.677 125.020 119.914 -0.953 0.000 2.488 80 V HA 0.214 4.334 4.120 -0.000 0.000 0.293 80 V C -0.425 175.056 176.094 -1.021 0.000 1.027 80 V CA -1.045 60.801 62.300 -0.756 0.000 0.862 80 V CB 1.420 33.010 31.823 -0.389 0.000 1.008 80 V HN 0.790 nan 8.190 nan 0.000 0.428 81 E N 2.820 122.503 120.200 -0.860 0.000 2.481 81 E HA -0.107 4.243 4.350 -0.000 0.000 0.263 81 E C 0.880 177.332 176.600 -0.246 0.000 0.992 81 E CA 0.487 56.625 56.400 -0.437 0.000 0.938 81 E CB 1.056 30.682 29.700 -0.124 0.000 0.933 81 E HN 0.839 nan 8.360 nan 0.000 0.453 82 D N 2.698 123.027 120.400 -0.119 0.000 2.177 82 D HA -0.269 4.371 4.640 -0.000 0.000 0.189 82 D C 1.698 177.945 176.300 -0.088 0.000 1.002 82 D CA 3.467 57.421 54.000 -0.076 0.000 0.845 82 D CB -0.188 40.611 40.800 -0.001 0.000 0.960 82 D HN 0.664 nan 8.370 nan 0.000 0.447 83 T N -2.333 112.176 114.554 -0.076 0.000 2.929 83 T HA -0.019 4.331 4.350 -0.000 0.000 0.271 83 T C 1.875 176.417 174.700 -0.263 0.000 1.085 83 T CA 1.569 63.536 62.100 -0.221 0.000 1.125 83 T CB -0.535 68.154 68.868 -0.298 0.000 0.874 83 T HN 0.223 nan 8.240 nan 0.000 0.494 84 A N 1.605 124.349 122.820 -0.127 0.000 1.897 84 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 84 A C 2.480 179.995 177.584 -0.115 0.000 1.181 84 A CA 0.962 52.941 52.037 -0.097 0.000 0.620 84 A CB -0.460 18.494 19.000 -0.076 0.000 0.821 84 A HN 0.307 nan 8.150 nan 0.000 0.443 85 K N 0.261 120.580 120.400 -0.135 0.000 2.026 85 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 85 K C 1.891 178.440 176.600 -0.085 0.000 1.048 85 K CA 1.607 57.824 56.287 -0.116 0.000 0.929 85 K CB -0.390 32.034 32.500 -0.127 0.000 0.713 85 K HN 0.662 nan 8.250 nan 0.000 0.439 86 E N 0.273 120.423 120.200 -0.083 0.000 2.031 86 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 86 E C 2.188 178.810 176.600 0.038 0.000 0.994 86 E CA 1.066 57.452 56.400 -0.024 0.000 0.800 86 E CB -0.167 29.557 29.700 0.040 0.000 0.752 86 E HN 0.268 nan 8.360 nan 0.000 0.447 87 I N 0.018 120.565 120.570 -0.038 0.000 2.264 87 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 87 I C 1.691 177.880 176.117 0.120 0.000 1.111 87 I CA 1.191 62.541 61.300 0.085 0.000 1.382 87 I CB -0.377 37.544 38.000 -0.131 0.000 1.060 87 I HN 0.342 nan 8.210 nan 0.000 0.418 88 G N 0.935 109.746 108.800 0.018 0.000 2.136 88 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.242 88 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.242 88 G C 0.086 175.001 174.900 0.026 0.000 0.989 88 G CA 0.076 45.181 45.100 0.009 0.000 0.682 88 G HN 0.766 nan 8.290 nan 0.000 0.522 89 A N -1.213 121.625 122.820 0.030 0.000 2.515 89 A HA 0.891 5.211 4.320 -0.000 0.000 0.298 89 A C -0.783 176.834 177.584 0.055 0.000 1.059 89 A CA -0.235 51.834 52.037 0.053 0.000 0.698 89 A CB 2.420 21.468 19.000 0.079 0.000 1.289 89 A HN 1.309 nan 8.150 nan 0.000 0.404 90 V N 2.924 122.883 119.914 0.075 0.000 2.588 90 V HA 0.439 4.559 4.120 -0.000 0.000 0.304 90 V C 0.074 176.252 176.094 0.141 0.000 1.042 90 V CA -0.308 62.046 62.300 0.091 0.000 0.877 90 V CB 1.908 33.763 31.823 0.054 0.000 0.996 90 V HN 1.051 nan 8.190 nan 0.000 0.425 91 N N 1.471 120.268 118.700 0.162 0.000 2.143 91 N HA 0.091 4.831 4.740 -0.000 0.000 0.222 91 N C -0.210 175.426 175.510 0.210 0.000 1.264 91 N CA -0.184 52.981 53.050 0.191 0.000 0.897 91 N CB 1.629 40.222 38.487 0.176 0.000 1.092 91 N HN 0.537 nan 8.380 nan 0.000 0.516 92 T N 0.816 115.495 114.554 0.207 0.000 3.011 92 T HA 0.430 4.780 4.350 -0.000 0.000 0.303 92 T C -1.140 173.748 174.700 0.313 0.000 0.997 92 T CA -0.410 61.822 62.100 0.221 0.000 1.007 92 T CB 2.468 71.347 68.868 0.019 0.000 1.017 92 T HN -0.118 nan 8.240 nan 0.000 0.443 93 V N 3.347 123.487 119.914 0.378 0.000 2.604 93 V HA 0.587 4.707 4.120 -0.000 0.000 0.305 93 V C -0.160 176.139 176.094 0.341 0.000 1.043 93 V CA -0.880 61.569 62.300 0.247 0.000 0.888 93 V CB 2.090 33.907 31.823 -0.010 0.000 0.995 93 V HN 0.725 nan 8.190 nan 0.000 0.429 94 K N 3.610 124.195 120.400 0.307 0.000 2.274 94 K HA 0.585 4.905 4.320 -0.000 0.000 0.262 94 K C -1.688 174.985 176.600 0.122 0.000 0.961 94 K CA -0.512 55.992 56.287 0.362 0.000 0.833 94 K CB 1.049 33.827 32.500 0.462 0.000 1.102 94 K HN 0.468 nan 8.250 nan 0.000 0.436 95 F N 3.096 123.189 119.950 0.238 0.000 2.361 95 F HA 0.289 4.816 4.527 -0.000 0.000 0.364 95 F C 0.204 176.094 175.800 0.150 0.000 1.120 95 F CA -0.421 57.675 58.000 0.161 0.000 1.102 95 F CB 1.268 40.256 39.000 -0.021 0.000 1.183 95 F HN 0.495 nan 8.300 nan 0.000 0.476 96 E N 2.670 123.108 120.200 0.397 0.000 2.275 96 E HA 0.315 4.665 4.350 -0.000 0.000 0.270 96 E C -0.611 176.146 176.600 0.261 0.000 0.882 96 E CA -0.712 55.839 56.400 0.252 0.000 0.758 96 E CB 0.890 30.661 29.700 0.118 0.000 1.195 96 E HN 0.686 nan 8.360 nan 0.000 0.419 97 N N 2.930 121.721 118.700 0.151 0.000 2.716 97 N HA -0.261 4.479 4.740 -0.000 0.000 0.250 97 N C 0.527 176.111 175.510 0.123 0.000 1.033 97 N CA 0.784 53.905 53.050 0.118 0.000 0.727 97 N CB -1.009 37.547 38.487 0.116 0.000 0.950 97 N HN 0.922 nan 8.380 nan 0.000 0.541 98 G N -1.903 106.968 108.800 0.117 0.000 2.155 98 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.257 98 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.257 98 G C 0.075 175.047 174.900 0.119 0.000 0.983 98 G CA 0.991 46.145 45.100 0.090 0.000 0.676 98 G HN 0.424 nan 8.290 nan 0.000 0.528 99 K N -0.266 120.248 120.400 0.189 0.000 2.395 99 K HA 0.865 5.185 4.320 -0.000 0.000 0.247 99 K C -0.094 176.587 176.600 0.134 0.000 0.973 99 K CA 0.103 56.449 56.287 0.097 0.000 0.828 99 K CB 1.929 34.406 32.500 -0.039 0.000 1.272 99 K HN 0.746 nan 8.250 nan 0.000 0.439 100 A N 2.087 124.881 122.820 -0.042 0.000 2.303 100 A HA 0.632 4.952 4.320 -0.000 0.000 0.320 100 A C -1.496 175.950 177.584 -0.230 0.000 1.192 100 A CA -0.437 51.585 52.037 -0.025 0.000 0.821 100 A CB 0.142 19.285 19.000 0.237 0.000 1.188 100 A HN 0.560 nan 8.150 nan 0.000 0.492 101 Y N 1.120 121.457 120.300 0.060 0.000 2.341 101 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 101 Y C 0.899 176.779 175.900 -0.034 0.000 0.965 101 Y CA -0.583 57.578 58.100 0.103 0.000 1.108 101 Y CB 2.176 40.786 38.460 0.250 0.000 1.180 101 Y HN 0.782 nan 8.280 nan 0.000 0.458 102 G N 2.418 111.144 108.800 -0.123 0.000 2.371 102 G HA2 0.563 4.523 3.960 -0.000 0.000 0.326 102 G HA3 0.563 4.523 3.960 -0.000 0.000 0.326 102 G C -1.630 173.021 174.900 -0.414 0.000 1.127 102 G CA -0.297 44.720 45.100 -0.139 0.000 0.885 102 G HN 0.506 nan 8.290 nan 0.000 0.477 103 Y N -0.007 120.335 120.300 0.070 0.000 2.705 103 Y HA 0.547 5.097 4.550 -0.000 0.000 0.332 103 Y C 0.020 175.957 175.900 0.061 0.000 1.157 103 Y CA -1.276 56.861 58.100 0.062 0.000 1.091 103 Y CB 2.386 40.876 38.460 0.049 0.000 1.301 103 Y HN 0.463 nan 8.280 nan 0.000 0.488 104 N N -0.038 118.828 118.700 0.277 0.000 2.480 104 N HA 0.180 4.920 4.740 -0.000 0.000 0.289 104 N C -0.481 175.127 175.510 0.164 0.000 1.073 104 N CA 0.010 53.194 53.050 0.223 0.000 0.885 104 N CB 1.813 40.444 38.487 0.240 0.000 1.421 104 N HN 0.868 nan 8.380 nan 0.000 0.503 105 T N -1.015 113.563 114.554 0.039 0.000 3.023 105 T HA 0.138 4.488 4.350 -0.000 0.000 0.253 105 T C 0.834 175.462 174.700 -0.120 0.000 1.038 105 T CA 0.118 62.136 62.100 -0.136 0.000 0.962 105 T CB 0.358 69.162 68.868 -0.106 0.000 1.018 105 T HN 0.219 nan 8.240 nan 0.000 0.521 106 D N 1.819 122.247 120.400 0.048 0.000 2.104 106 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 106 D C 1.979 178.386 176.300 0.179 0.000 0.994 106 D CA 1.615 55.692 54.000 0.129 0.000 0.830 106 D CB -0.263 40.641 40.800 0.172 0.000 0.959 106 D HN 0.705 nan 8.370 nan 0.000 0.452 107 W N 1.558 122.931 121.300 0.121 0.000 2.358 107 W HA -0.111 4.549 4.660 0.000 0.000 0.303 107 W C 1.790 178.421 176.519 0.187 0.000 1.208 107 W CA 0.211 57.660 57.345 0.173 0.000 1.274 107 W CB -1.068 28.486 29.460 0.157 0.000 1.138 107 W HN -0.099 nan 8.180 nan 0.000 0.515 108 I N 2.779 122.869 120.570 -0.801 0.000 2.315 108 I HA -0.057 4.113 4.170 -0.000 0.000 0.248 108 I C 2.348 178.266 176.117 -0.331 0.000 1.117 108 I CA 2.253 63.056 61.300 -0.828 0.000 1.404 108 I CB -1.352 35.943 38.000 -1.174 0.000 1.071 108 I HN 0.044 nan 8.210 nan 0.000 0.419 109 G N 0.111 108.818 108.800 -0.155 0.000 2.408 109 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 109 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 109 G C 1.591 176.542 174.900 0.084 0.000 1.150 109 G CA 0.614 45.736 45.100 0.037 0.000 0.776 109 G HN 0.452 nan 8.290 nan 0.000 0.542 110 F N 0.517 120.482 119.950 0.025 0.000 2.163 110 F HA 0.142 4.669 4.527 -0.000 0.000 0.297 110 F C 2.193 178.011 175.800 0.030 0.000 1.094 110 F CA 0.671 58.710 58.000 0.066 0.000 1.290 110 F CB -0.101 38.964 39.000 0.109 0.000 1.017 110 F HN 0.085 nan 8.300 nan 0.000 0.483 111 L N 0.989 122.230 121.223 0.030 0.000 2.027 111 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 111 L C 2.282 179.012 176.870 -0.233 0.000 1.074 111 L CA 1.837 56.645 54.840 -0.053 0.000 0.745 111 L CB -0.979 41.163 42.059 0.139 0.000 0.898 111 L HN 0.037 nan 8.230 nan 0.000 0.433 112 K N -1.314 118.886 120.400 -0.334 0.000 2.057 112 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 112 K C 2.336 178.682 176.600 -0.423 0.000 1.049 112 K CA 1.484 57.446 56.287 -0.542 0.000 0.931 112 K CB -0.289 31.562 32.500 -1.081 0.000 0.714 112 K HN 0.345 nan 8.250 nan 0.000 0.440 113 S N 1.188 116.711 115.700 -0.295 0.000 2.344 113 S HA -0.147 4.322 4.470 -0.000 0.000 0.217 113 S C 1.918 176.383 174.600 -0.226 0.000 1.033 113 S CA 1.122 59.240 58.200 -0.137 0.000 1.017 113 S CB -0.290 62.865 63.200 -0.075 0.000 0.941 113 S HN 0.230 nan 8.310 nan 0.000 0.430 114 L N 1.691 122.668 121.223 -0.409 0.000 2.127 114 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 114 L C 1.814 178.561 176.870 -0.204 0.000 1.089 114 L CA 1.818 56.443 54.840 -0.359 0.000 0.757 114 L CB -0.657 41.071 42.059 -0.551 0.000 0.899 114 L HN 0.117 nan 8.230 nan 0.000 0.434 115 K N -0.753 119.526 120.400 -0.200 0.000 2.616 115 K HA 0.025 4.345 4.320 -0.000 0.000 0.192 115 K C 1.815 178.342 176.600 -0.121 0.000 1.031 115 K CA 0.723 56.924 56.287 -0.144 0.000 1.004 115 K CB -0.219 32.187 32.500 -0.157 0.000 0.810 115 K HN 0.365 nan 8.250 nan 0.000 0.497 116 S N -0.581 115.051 115.700 -0.113 0.000 2.452 116 S HA 0.148 4.618 4.470 -0.000 0.000 0.225 116 S C 1.453 176.018 174.600 -0.059 0.000 1.057 116 S CA 0.342 58.493 58.200 -0.081 0.000 0.949 116 S CB 0.131 63.292 63.200 -0.064 0.000 0.836 116 S HN 0.191 nan 8.310 nan 0.000 0.518 117 L N 0.676 121.866 121.223 -0.056 0.000 2.249 117 L HA 0.347 4.687 4.340 -0.000 0.000 0.207 117 L C 0.127 176.978 176.870 -0.031 0.000 1.090 117 L CA 0.791 55.609 54.840 -0.036 0.000 0.802 117 L CB -0.135 41.908 42.059 -0.027 0.000 0.947 117 L HN 0.182 nan 8.230 nan 0.000 0.453 118 I N 0.284 120.829 120.570 -0.042 0.000 2.621 118 I HA 0.189 4.359 4.170 -0.000 0.000 0.276 118 I C -1.893 174.201 176.117 -0.038 0.000 1.118 118 I CA -1.371 59.912 61.300 -0.029 0.000 1.159 118 I CB 1.267 39.256 38.000 -0.018 0.000 1.357 118 I HN -0.185 nan 8.210 nan 0.000 0.513 119 P HA -0.154 nan 4.420 nan 0.000 0.218 119 P C 0.484 177.767 177.300 -0.027 0.000 1.149 119 P CA 1.177 64.254 63.100 -0.039 0.000 0.817 119 P CB 0.150 31.829 31.700 -0.035 0.000 0.785 120 E N -0.394 119.796 120.200 -0.016 0.000 2.434 120 E HA 0.121 4.471 4.350 -0.000 0.000 0.243 120 E C 0.855 177.455 176.600 0.000 0.000 1.250 120 E CA -0.218 56.177 56.400 -0.008 0.000 1.568 120 E CB -0.240 29.457 29.700 -0.005 0.000 1.435 120 E HN -0.075 nan 8.360 nan 0.000 0.432 121 V N 1.515 121.429 119.914 -0.001 0.000 2.913 121 V HA -0.231 3.889 4.120 -0.000 0.000 0.260 121 V C 1.712 177.817 176.094 0.017 0.000 1.098 121 V CA 1.629 63.937 62.300 0.013 0.000 1.121 121 V CB -0.368 31.464 31.823 0.014 0.000 0.714 121 V HN 0.369 nan 8.190 nan 0.000 0.487 122 K N 0.016 120.421 120.400 0.007 0.000 2.209 122 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 122 K C 1.725 178.329 176.600 0.007 0.000 1.048 122 K CA 1.868 58.156 56.287 0.003 0.000 0.940 122 K CB -0.116 32.382 32.500 -0.004 0.000 0.729 122 K HN 0.621 nan 8.250 nan 0.000 0.451 123 E N 0.642 120.849 120.200 0.012 0.000 2.447 123 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 123 E C 0.055 176.673 176.600 0.031 0.000 1.028 123 E CA 0.134 56.544 56.400 0.017 0.000 0.876 123 E CB 0.361 30.069 29.700 0.014 0.000 0.885 123 E HN 0.145 nan 8.360 nan 0.000 0.500 124 K N 1.059 121.482 120.400 0.039 0.000 2.102 124 K HA 0.331 4.650 4.320 -0.000 0.000 0.244 124 K C 0.075 176.723 176.600 0.081 0.000 1.021 124 K CA -0.232 56.091 56.287 0.059 0.000 0.913 124 K CB 1.154 33.692 32.500 0.062 0.000 1.062 124 K HN -0.193 nan 8.250 nan 0.000 0.485 125 S N 0.471 116.241 115.700 0.116 0.000 2.472 125 S HA 0.592 5.061 4.470 -0.000 0.000 0.303 125 S C -0.187 174.525 174.600 0.186 0.000 1.099 125 S CA -0.714 57.600 58.200 0.190 0.000 1.077 125 S CB 0.593 63.949 63.200 0.260 0.000 1.031 125 S HN 0.352 nan 8.310 nan 0.000 0.487 126 I N 2.810 123.512 120.570 0.221 0.000 2.582 126 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 126 I C -1.230 175.012 176.117 0.209 0.000 1.066 126 I CA -0.880 60.522 61.300 0.170 0.000 1.053 126 I CB 1.922 39.995 38.000 0.122 0.000 1.241 126 I HN 0.362 nan 8.210 nan 0.000 0.421 127 L N 7.714 129.012 121.223 0.125 0.000 2.265 127 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 127 L C -0.772 176.151 176.870 0.087 0.000 1.033 127 L CA -0.215 54.690 54.840 0.108 0.000 0.814 127 L CB 1.250 43.295 42.059 -0.023 0.000 1.203 127 L HN 0.321 nan 8.230 nan 0.000 0.423 128 V N 6.671 126.653 119.914 0.114 0.000 2.427 128 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 128 V C 0.072 176.256 176.094 0.151 0.000 1.034 128 V CA -0.550 61.806 62.300 0.093 0.000 0.893 128 V CB 1.530 33.381 31.823 0.045 0.000 0.982 128 V HN 0.592 nan 8.190 nan 0.000 0.452 129 L N 4.727 126.051 121.223 0.167 0.000 2.305 129 L HA 0.875 5.215 4.340 -0.000 0.000 0.284 129 L C 0.509 177.503 176.870 0.206 0.000 1.013 129 L CA -0.184 54.835 54.840 0.299 0.000 0.819 129 L CB 1.378 43.627 42.059 0.318 0.000 1.227 129 L HN 0.940 nan 8.230 nan 0.000 0.417 130 G N 2.554 111.439 108.800 0.142 0.000 2.674 130 G HA2 0.189 4.149 3.960 -0.000 0.000 0.686 130 G HA3 0.189 4.149 3.960 -0.000 0.000 0.686 130 G C -0.474 174.415 174.900 -0.018 0.000 1.195 130 G CA -0.265 44.852 45.100 0.029 0.000 0.776 130 G HN 0.908 nan 8.290 nan 0.000 0.654 131 A N 0.738 123.529 122.820 -0.049 0.000 2.585 131 A HA 0.807 5.127 4.320 -0.000 0.000 0.281 131 A C 1.160 178.738 177.584 -0.010 0.000 0.945 131 A CA 1.150 53.168 52.037 -0.031 0.000 1.031 131 A CB -0.070 18.893 19.000 -0.062 0.000 1.221 131 A HN 2.227 nan 8.150 nan 0.000 0.496 132 G N -0.968 107.833 108.800 0.001 0.000 2.509 132 G HA2 0.423 4.383 3.960 -0.000 0.000 0.269 132 G HA3 0.423 4.383 3.960 -0.000 0.000 0.269 132 G C 1.144 176.063 174.900 0.032 0.000 1.416 132 G CA 0.172 45.280 45.100 0.013 0.000 1.052 132 G HN 0.571 nan 8.290 nan 0.000 0.542 133 G N -0.416 108.409 108.800 0.042 0.000 2.442 133 G HA2 0.041 4.001 3.960 -0.000 0.000 0.219 133 G HA3 0.041 4.001 3.960 -0.000 0.000 0.219 133 G C 1.828 176.766 174.900 0.064 0.000 1.141 133 G CA 1.754 46.891 45.100 0.060 0.000 0.763 133 G HN 0.905 nan 8.290 nan 0.000 0.554 134 A N 0.343 123.197 122.820 0.057 0.000 2.067 134 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 134 A C 2.538 180.122 177.584 -0.001 0.000 1.156 134 A CA 1.879 53.946 52.037 0.050 0.000 0.683 134 A CB -0.461 18.579 19.000 0.066 0.000 0.808 134 A HN 0.429 nan 8.150 nan 0.000 0.455 135 S N -0.136 115.563 115.700 -0.002 0.000 2.402 135 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 135 S C 2.104 176.671 174.600 -0.055 0.000 1.021 135 S CA 1.244 59.421 58.200 -0.038 0.000 0.974 135 S CB -0.317 62.878 63.200 -0.010 0.000 0.800 135 S HN 0.643 nan 8.310 nan 0.000 0.484 136 R N 0.799 121.306 120.500 0.011 0.000 2.081 136 R HA 0.056 4.396 4.340 -0.000 0.000 0.235 136 R C 2.632 178.922 176.300 -0.017 0.000 1.131 136 R CA 1.402 57.533 56.100 0.051 0.000 0.960 136 R CB -0.554 29.839 30.300 0.154 0.000 0.856 136 R HN 0.488 nan 8.270 nan 0.000 0.436 137 A N 0.603 123.433 122.820 0.018 0.000 1.968 137 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 137 A C 2.317 179.910 177.584 0.016 0.000 1.169 137 A CA 0.876 52.962 52.037 0.082 0.000 0.638 137 A CB -0.240 18.858 19.000 0.163 0.000 0.812 137 A HN 0.094 nan 8.150 nan 0.000 0.446 138 V N 0.253 120.044 119.914 -0.204 0.000 2.307 138 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 138 V C 2.401 178.295 176.094 -0.334 0.000 1.045 138 V CA 2.021 63.993 62.300 -0.546 0.000 1.024 138 V CB -0.655 30.726 31.823 -0.737 0.000 0.651 138 V HN 0.567 nan 8.190 nan 0.000 0.449 139 I N -1.024 119.364 120.570 -0.304 0.000 2.226 139 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 139 I C 2.439 178.240 176.117 -0.526 0.000 1.100 139 I CA 1.986 63.059 61.300 -0.377 0.000 1.374 139 I CB -0.437 37.304 38.000 -0.431 0.000 1.057 139 I HN 0.376 nan 8.210 nan 0.000 0.413 140 Y N 1.801 121.686 120.300 -0.691 0.000 2.128 140 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 140 Y C 2.512 178.228 175.900 -0.306 0.000 1.154 140 Y CA 1.691 59.419 58.100 -0.620 0.000 1.149 140 Y CB -0.366 37.846 38.460 -0.412 0.000 0.976 140 Y HN 0.116 nan 8.280 nan 0.000 0.505 141 A N 0.048 122.884 122.820 0.027 0.000 1.969 141 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 141 A C 2.240 179.837 177.584 0.023 0.000 1.169 141 A CA 1.654 53.774 52.037 0.139 0.000 0.635 141 A CB -0.984 18.307 19.000 0.485 0.000 0.810 141 A HN 0.577 nan 8.150 nan 0.000 0.445 142 L N -0.860 120.347 121.223 -0.028 0.000 2.131 142 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 142 L C 2.447 179.255 176.870 -0.104 0.000 1.087 142 L CA 0.686 55.518 54.840 -0.013 0.000 0.767 142 L CB -0.451 41.605 42.059 -0.005 0.000 0.917 142 L HN 0.226 nan 8.230 nan 0.000 0.441 143 V N -0.304 119.481 119.914 -0.215 0.000 2.307 143 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 143 V C 2.429 178.386 176.094 -0.227 0.000 1.045 143 V CA 1.511 63.679 62.300 -0.220 0.000 1.024 143 V CB -0.411 31.249 31.823 -0.272 0.000 0.651 143 V HN 0.291 nan 8.190 nan 0.000 0.449 144 K N -0.067 120.123 120.400 -0.351 0.000 2.283 144 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 144 K C 2.059 178.567 176.600 -0.153 0.000 1.048 144 K CA 0.778 56.877 56.287 -0.313 0.000 0.948 144 K CB -0.271 31.927 32.500 -0.504 0.000 0.742 144 K HN 0.270 nan 8.250 nan 0.000 0.458 145 E N -0.948 119.190 120.200 -0.103 0.000 2.371 145 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 145 E C 0.996 177.574 176.600 -0.037 0.000 1.012 145 E CA 0.836 57.213 56.400 -0.037 0.000 0.860 145 E CB 0.412 30.116 29.700 0.007 0.000 0.811 145 E HN 0.382 nan 8.360 nan 0.000 0.502 146 G N 0.246 109.013 108.800 -0.055 0.000 2.179 146 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.220 146 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.220 146 G C 0.538 175.420 174.900 -0.030 0.000 0.990 146 G CA 0.217 45.291 45.100 -0.043 0.000 0.646 146 G HN 0.523 nan 8.290 nan 0.000 0.517 147 A N 0.110 122.917 122.820 -0.021 0.000 2.425 147 A HA 0.598 4.918 4.320 -0.000 0.000 0.242 147 A C 0.568 178.138 177.584 -0.023 0.000 1.077 147 A CA 0.986 53.022 52.037 -0.002 0.000 0.781 147 A CB 0.387 19.401 19.000 0.023 0.000 1.020 147 A HN 0.696 nan 8.150 nan 0.000 0.494 148 K N 1.247 121.644 120.400 -0.006 0.000 2.201 148 K HA 0.532 4.852 4.320 -0.000 0.000 0.278 148 K C -1.305 175.247 176.600 -0.080 0.000 1.027 148 K CA -0.324 55.927 56.287 -0.059 0.000 0.909 148 K CB 0.847 33.336 32.500 -0.019 0.000 1.062 148 K HN 0.407 nan 8.250 nan 0.000 0.465 149 V N 5.379 125.166 119.914 -0.211 0.000 2.604 149 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 149 V C -1.006 174.851 176.094 -0.397 0.000 1.043 149 V CA -0.788 61.408 62.300 -0.172 0.000 0.888 149 V CB 1.245 33.006 31.823 -0.103 0.000 0.995 149 V HN 0.618 nan 8.190 nan 0.000 0.429 150 F N 4.839 124.799 119.950 0.017 0.000 2.458 150 F HA 0.716 5.243 4.527 -0.000 0.000 0.336 150 F C -0.274 175.550 175.800 0.041 0.000 1.114 150 F CA -0.637 57.380 58.000 0.029 0.000 0.987 150 F CB 1.828 40.842 39.000 0.023 0.000 1.130 150 F HN 0.318 nan 8.300 nan 0.000 0.458 151 L N 4.212 125.543 121.223 0.180 0.000 2.365 151 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 151 L C -1.757 175.228 176.870 0.192 0.000 1.000 151 L CA -0.693 54.234 54.840 0.144 0.000 0.819 151 L CB 1.509 43.604 42.059 0.060 0.000 1.284 151 L HN 0.699 nan 8.230 nan 0.000 0.418 152 W N 5.723 127.040 121.300 0.028 0.000 2.844 152 W HA 0.679 5.339 4.660 -0.000 0.000 0.340 152 W C -1.300 175.231 176.519 0.020 0.000 1.093 152 W CA -0.350 57.004 57.345 0.016 0.000 1.212 152 W CB 1.593 31.043 29.460 -0.016 0.000 1.422 152 W HN 0.690 nan 8.180 nan 0.000 0.515 153 N N 2.756 120.529 118.700 -1.545 0.000 2.446 153 N HA 0.196 4.936 4.740 -0.000 0.000 0.272 153 N C 0.597 175.114 175.510 -1.655 0.000 1.127 153 N CA -0.555 51.663 53.050 -1.387 0.000 0.896 153 N CB 1.593 39.749 38.487 -0.553 0.000 1.658 153 N HN 0.595 nan 8.380 nan 0.000 0.483 154 R N 0.967 120.725 120.500 -1.236 0.000 2.133 154 R HA -0.079 4.261 4.340 -0.000 0.000 0.245 154 R C -0.260 175.860 176.300 -0.300 0.000 1.137 154 R CA 1.808 57.627 56.100 -0.469 0.000 0.947 154 R CB -0.494 29.743 30.300 -0.105 0.000 0.865 154 R HN 0.600 nan 8.270 nan 0.000 0.437 155 T N 1.558 115.950 114.554 -0.271 0.000 2.794 155 T HA 0.113 4.463 4.350 -0.000 0.000 0.304 155 T C 0.453 175.030 174.700 -0.204 0.000 0.973 155 T CA -0.347 61.652 62.100 -0.168 0.000 0.972 155 T CB 1.478 70.280 68.868 -0.110 0.000 0.952 155 T HN 0.250 nan 8.240 nan 0.000 0.509 156 K N 2.838 123.134 120.400 -0.173 0.000 2.103 156 K HA -0.181 4.138 4.320 -0.000 0.000 0.207 156 K C 2.097 178.637 176.600 -0.101 0.000 1.048 156 K CA 1.362 57.558 56.287 -0.152 0.000 0.930 156 K CB 0.092 32.544 32.500 -0.080 0.000 0.716 156 K HN 0.668 nan 8.250 nan 0.000 0.444 157 E N 0.792 120.947 120.200 -0.075 0.000 2.118 157 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 157 E C 1.799 178.365 176.600 -0.057 0.000 0.992 157 E CA 1.391 57.759 56.400 -0.053 0.000 0.804 157 E CB 0.086 29.761 29.700 -0.041 0.000 0.741 157 E HN 0.211 nan 8.360 nan 0.000 0.458 158 K N -0.516 119.840 120.400 -0.073 0.000 2.211 158 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 158 K C 1.838 178.402 176.600 -0.061 0.000 1.050 158 K CA 0.901 57.150 56.287 -0.064 0.000 0.945 158 K CB 0.008 32.463 32.500 -0.074 0.000 0.732 158 K HN 0.141 nan 8.250 nan 0.000 0.451 159 A N 0.553 123.321 122.820 -0.086 0.000 1.975 159 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 159 A C 1.880 179.446 177.584 -0.030 0.000 1.170 159 A CA 0.621 52.620 52.037 -0.063 0.000 0.656 159 A CB -0.258 18.677 19.000 -0.108 0.000 0.821 159 A HN 0.203 nan 8.150 nan 0.000 0.449 160 I N -0.142 120.405 120.570 -0.038 0.000 2.361 160 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 160 I C 2.315 178.417 176.117 -0.025 0.000 1.133 160 I CA 1.298 62.583 61.300 -0.025 0.000 1.413 160 I CB -0.184 37.800 38.000 -0.026 0.000 1.073 160 I HN 0.288 nan 8.210 nan 0.000 0.424 161 K N 0.721 121.103 120.400 -0.029 0.000 2.057 161 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 161 K C 2.066 178.644 176.600 -0.038 0.000 1.050 161 K CA 1.161 57.426 56.287 -0.036 0.000 0.935 161 K CB -0.159 32.319 32.500 -0.036 0.000 0.715 161 K HN 0.304 nan 8.250 nan 0.000 0.439 162 L N 0.631 121.854 121.223 0.000 0.000 2.191 162 L HA -0.134 4.205 4.340 -0.000 0.000 0.212 162 L C 2.546 179.451 176.870 0.057 0.000 1.103 162 L CA 0.762 55.637 54.840 0.058 0.000 0.769 162 L CB -0.675 41.485 42.059 0.168 0.000 0.908 162 L HN 0.205 nan 8.230 nan 0.000 0.438 163 A N -0.128 122.709 122.820 0.027 0.000 1.933 163 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 163 A C 2.117 179.685 177.584 -0.026 0.000 1.175 163 A CA 1.231 53.279 52.037 0.018 0.000 0.628 163 A CB -0.377 18.623 19.000 0.001 0.000 0.814 163 A HN 0.485 nan 8.150 nan 0.000 0.444 164 Q N -0.967 118.798 119.800 -0.058 0.000 2.515 164 Q HA -0.046 4.294 4.340 -0.000 0.000 0.212 164 Q C 0.984 176.895 176.000 -0.148 0.000 0.970 164 Q CA 0.725 56.477 55.803 -0.084 0.000 0.941 164 Q CB 0.137 28.830 28.738 -0.075 0.000 0.998 164 Q HN 0.422 nan 8.270 nan 0.000 0.518 165 K N -0.918 119.339 120.400 -0.239 0.000 2.474 165 K HA 0.192 4.512 4.320 -0.000 0.000 0.202 165 K C -0.177 176.089 176.600 -0.557 0.000 1.248 165 K CA 0.418 56.422 56.287 -0.472 0.000 0.946 165 K CB 0.857 32.918 32.500 -0.732 0.000 1.102 165 K HN -0.040 nan 8.250 nan 0.000 0.541 166 F N 1.489 121.416 119.950 -0.039 0.000 2.561 166 F HA 0.404 4.931 4.527 -0.000 0.000 0.321 166 F C -2.326 173.433 175.800 -0.069 0.000 1.065 166 F CA -3.046 54.921 58.000 -0.055 0.000 0.934 166 F CB 1.146 40.115 39.000 -0.051 0.000 1.215 166 F HN -0.309 nan 8.300 nan 0.000 0.471 167 P HA 0.279 nan 4.420 nan 0.000 0.271 167 P C -1.345 175.936 177.300 -0.031 0.000 1.380 167 P CA 0.157 63.265 63.100 0.013 0.000 0.992 167 P CB 0.104 31.796 31.700 -0.014 0.000 1.230 168 L N -0.280 120.915 121.223 -0.046 0.000 2.765 168 L HA 0.702 5.042 4.340 -0.000 0.000 0.263 168 L C -0.807 175.987 176.870 -0.127 0.000 1.068 168 L CA -1.083 53.688 54.840 -0.115 0.000 0.903 168 L CB 1.486 43.507 42.059 -0.063 0.000 1.512 168 L HN 0.027 nan 8.230 nan 0.000 0.404 169 E N 0.423 120.502 120.200 -0.201 0.000 2.155 169 E HA 0.628 4.978 4.350 -0.000 0.000 0.264 169 E C -1.427 175.183 176.600 0.017 0.000 0.886 169 E CA -0.841 55.495 56.400 -0.108 0.000 0.752 169 E CB 2.010 31.604 29.700 -0.177 0.000 1.133 169 E HN 0.594 nan 8.360 nan 0.000 0.414 170 V N 4.291 124.232 119.914 0.045 0.000 2.715 170 V HA 0.151 4.271 4.120 -0.000 0.000 0.299 170 V C 0.098 176.273 176.094 0.134 0.000 1.054 170 V CA -0.219 62.126 62.300 0.074 0.000 1.077 170 V CB 1.388 33.231 31.823 0.033 0.000 0.972 170 V HN 0.510 nan 8.190 nan 0.000 0.484 171 V N 4.244 124.266 119.914 0.180 0.000 2.769 171 V HA 0.335 4.455 4.120 -0.000 0.000 0.312 171 V C 0.540 176.803 176.094 0.282 0.000 1.061 171 V CA -0.576 61.859 62.300 0.226 0.000 0.931 171 V CB 2.016 33.995 31.823 0.259 0.000 1.010 171 V HN 0.927 nan 8.190 nan 0.000 0.433 172 N N 1.265 120.107 118.700 0.236 0.000 2.424 172 N HA 0.043 4.783 4.740 -0.000 0.000 0.178 172 N C -0.058 175.688 175.510 0.394 0.000 1.060 172 N CA 0.568 53.779 53.050 0.269 0.000 0.901 172 N CB 0.321 38.899 38.487 0.150 0.000 0.979 172 N HN 0.748 nan 8.380 nan 0.000 0.451 173 S N -1.682 114.151 115.700 0.222 0.000 2.563 173 S HA 0.275 4.745 4.470 -0.000 0.000 0.279 173 S C -2.525 171.914 174.600 -0.270 0.000 1.155 173 S CA -1.173 56.962 58.200 -0.109 0.000 0.928 173 S CB 2.219 65.378 63.200 -0.067 0.000 1.107 173 S HN -0.198 nan 8.310 nan 0.000 0.462 174 P HA -0.216 nan 4.420 nan 0.000 0.218 174 P C 1.166 178.208 177.300 -0.430 0.000 1.146 174 P CA 1.528 64.278 63.100 -0.583 0.000 0.813 174 P CB 0.027 31.095 31.700 -1.053 0.000 0.778 175 E N 0.801 120.813 120.200 -0.314 0.000 2.427 175 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 175 E C 1.384 177.910 176.600 -0.122 0.000 1.028 175 E CA 0.709 57.008 56.400 -0.167 0.000 0.864 175 E CB -0.634 29.018 29.700 -0.079 0.000 0.813 175 E HN 0.377 nan 8.360 nan 0.000 0.514 176 E N 0.829 120.956 120.200 -0.123 0.000 2.347 176 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 176 E C 1.849 178.366 176.600 -0.139 0.000 1.008 176 E CA 1.284 57.630 56.400 -0.090 0.000 0.852 176 E CB 0.419 30.093 29.700 -0.044 0.000 0.783 176 E HN 0.357 nan 8.360 nan 0.000 0.505 177 V N -2.789 117.003 119.914 -0.203 0.000 3.426 177 V HA 0.181 4.301 4.120 -0.000 0.000 0.279 177 V C 1.665 177.604 176.094 -0.259 0.000 1.544 177 V CA -0.272 61.828 62.300 -0.333 0.000 1.017 177 V CB -0.170 31.305 31.823 -0.578 0.000 0.821 177 V HN 0.080 nan 8.190 nan 0.000 0.432 178 I N 1.398 121.857 120.570 -0.184 0.000 2.502 178 I HA -0.208 3.962 4.170 -0.000 0.000 0.258 178 I C 1.956 178.105 176.117 0.053 0.000 1.172 178 I CA 2.016 63.257 61.300 -0.098 0.000 1.430 178 I CB 0.069 38.002 38.000 -0.112 0.000 1.086 178 I HN 0.367 nan 8.210 nan 0.000 0.440 179 D N 0.958 121.349 120.400 -0.016 0.000 2.183 179 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 179 D C 1.660 177.948 176.300 -0.021 0.000 0.962 179 D CA 1.124 55.121 54.000 -0.004 0.000 0.849 179 D CB -0.015 40.766 40.800 -0.032 0.000 0.978 179 D HN 0.572 nan 8.370 nan 0.000 0.488 180 K N 0.394 120.749 120.400 -0.075 0.000 2.446 180 K HA 0.244 4.564 4.320 -0.000 0.000 0.203 180 K C 0.148 176.716 176.600 -0.054 0.000 1.027 180 K CA -0.099 56.142 56.287 -0.077 0.000 1.166 180 K CB 0.880 33.306 32.500 -0.124 0.000 0.869 180 K HN -0.171 nan 8.250 nan 0.000 0.504 181 V N 1.711 121.623 119.914 -0.002 0.000 2.769 181 V HA 0.101 4.221 4.120 -0.000 0.000 0.312 181 V C 0.316 176.508 176.094 0.164 0.000 1.058 181 V CA -0.557 61.775 62.300 0.053 0.000 0.952 181 V CB 1.894 33.712 31.823 -0.008 0.000 1.019 181 V HN 0.190 nan 8.190 nan 0.000 0.445 182 Q N 1.626 121.513 119.800 0.145 0.000 2.373 182 Q HA 0.283 4.623 4.340 -0.000 0.000 0.210 182 Q C -0.309 175.796 176.000 0.174 0.000 0.913 182 Q CA 0.575 56.480 55.803 0.169 0.000 0.911 182 Q CB 0.779 29.578 28.738 0.101 0.000 1.040 182 Q HN 0.587 nan 8.270 nan 0.000 0.521 183 V N 1.006 120.984 119.914 0.106 0.000 2.709 183 V HA 0.463 4.582 4.120 -0.000 0.000 0.308 183 V C -0.745 175.355 176.094 0.011 0.000 1.062 183 V CA -0.773 61.566 62.300 0.065 0.000 0.901 183 V CB 2.187 34.061 31.823 0.086 0.000 1.003 183 V HN 0.071 nan 8.190 nan 0.000 0.425 184 I N 4.097 124.649 120.570 -0.031 0.000 2.389 184 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 184 I C -0.833 175.308 176.117 0.040 0.000 0.999 184 I CA -0.824 60.451 61.300 -0.041 0.000 1.129 184 I CB 1.999 39.928 38.000 -0.120 0.000 1.288 184 I HN 0.272 nan 8.210 nan 0.000 0.444 185 V N 5.167 125.127 119.914 0.076 0.000 2.326 185 V HA 0.256 4.376 4.120 -0.000 0.000 0.281 185 V C -0.105 176.054 176.094 0.108 0.000 1.015 185 V CA -0.693 61.678 62.300 0.119 0.000 0.823 185 V CB 1.434 33.348 31.823 0.152 0.000 1.009 185 V HN 0.716 nan 8.190 nan 0.000 0.436 186 N N 3.003 121.773 118.700 0.116 0.000 2.444 186 N HA 0.292 5.032 4.740 -0.000 0.000 0.271 186 N C 0.696 176.271 175.510 0.109 0.000 1.069 186 N CA 0.247 53.375 53.050 0.130 0.000 0.965 186 N CB 1.552 40.119 38.487 0.134 0.000 1.092 186 N HN 0.719 nan 8.380 nan 0.000 0.476 187 T N -0.941 113.672 114.554 0.097 0.000 3.252 187 T HA 0.173 4.523 4.350 -0.000 0.000 0.286 187 T C 0.332 175.078 174.700 0.076 0.000 1.013 187 T CA -0.294 61.846 62.100 0.066 0.000 0.914 187 T CB -0.851 68.021 68.868 0.007 0.000 1.131 187 T HN 0.496 nan 8.240 nan 0.000 0.529 188 T N -0.441 114.175 114.554 0.103 0.000 2.912 188 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 188 T C 1.354 176.101 174.700 0.079 0.000 0.989 188 T CA -0.030 62.129 62.100 0.098 0.000 0.995 188 T CB 1.518 70.473 68.868 0.145 0.000 1.077 188 T HN 0.158 nan 8.240 nan 0.000 0.531 189 S N -0.368 115.370 115.700 0.062 0.000 2.607 189 S HA 0.118 4.588 4.470 -0.000 0.000 0.224 189 S C 0.623 175.244 174.600 0.036 0.000 0.969 189 S CA -0.558 57.665 58.200 0.038 0.000 0.927 189 S CB -0.624 62.591 63.200 0.025 0.000 0.772 189 S HN 0.607 nan 8.310 nan 0.000 0.533 190 V N 2.321 122.276 119.914 0.068 0.000 2.470 190 V HA 0.582 4.701 4.120 -0.000 0.000 0.276 190 V C 1.327 177.458 176.094 0.062 0.000 1.040 190 V CA 0.674 63.018 62.300 0.074 0.000 1.008 190 V CB -0.016 31.882 31.823 0.124 0.000 0.990 190 V HN 0.643 nan 8.190 nan 0.000 0.477 191 G N 3.550 112.370 108.800 0.033 0.000 2.273 191 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.162 191 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.162 191 G C 0.487 175.372 174.900 -0.026 0.000 1.006 191 G CA 0.045 45.154 45.100 0.015 0.000 0.704 191 G HN 0.550 nan 8.290 nan 0.000 0.487 192 L N -0.208 120.990 121.223 -0.042 0.000 2.056 192 L HA 0.195 4.535 4.340 -0.000 0.000 0.207 192 L C 1.329 178.150 176.870 -0.080 0.000 1.078 192 L CA 1.210 56.000 54.840 -0.082 0.000 0.749 192 L CB -0.200 41.806 42.059 -0.087 0.000 0.901 192 L HN 0.120 nan 8.230 nan 0.000 0.433 193 K N 0.319 120.683 120.400 -0.059 0.000 2.274 193 K HA 0.147 4.467 4.320 -0.000 0.000 0.262 193 K C -0.015 176.568 176.600 -0.029 0.000 0.961 193 K CA -0.542 55.712 56.287 -0.055 0.000 0.833 193 K CB 1.596 34.062 32.500 -0.057 0.000 1.102 193 K HN -0.085 nan 8.250 nan 0.000 0.436 194 D N 2.287 122.672 120.400 -0.025 0.000 2.354 194 D HA -0.153 4.487 4.640 -0.000 0.000 0.216 194 D C 0.407 176.703 176.300 -0.007 0.000 0.970 194 D CA 1.389 55.383 54.000 -0.011 0.000 0.905 194 D CB 0.338 41.132 40.800 -0.010 0.000 0.903 194 D HN 0.543 nan 8.370 nan 0.000 0.508 195 E N 0.477 120.669 120.200 -0.013 0.000 2.474 195 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 195 E C 0.035 176.630 176.600 -0.009 0.000 1.041 195 E CA 0.000 56.393 56.400 -0.012 0.000 0.874 195 E CB 0.258 29.949 29.700 -0.015 0.000 0.914 195 E HN 0.180 nan 8.360 nan 0.000 0.498 196 D N 2.429 122.826 120.400 -0.004 0.000 2.424 196 D HA 0.037 4.677 4.640 -0.000 0.000 0.244 196 D C -2.029 174.274 176.300 0.006 0.000 1.134 196 D CA -1.133 52.870 54.000 0.004 0.000 0.881 196 D CB 0.678 41.485 40.800 0.013 0.000 1.191 196 D HN 0.042 nan 8.370 nan 0.000 0.445 197 P HA 0.079 nan 4.420 nan 0.000 0.274 197 P C -0.296 176.970 177.300 -0.057 0.000 1.231 197 P CA -0.354 62.721 63.100 -0.041 0.000 0.790 197 P CB 1.089 32.765 31.700 -0.040 0.000 0.951 198 E N 0.869 120.945 120.200 -0.207 0.000 2.437 198 E HA 0.008 4.358 4.350 -0.000 0.000 0.263 198 E C 1.102 177.544 176.600 -0.263 0.000 1.030 198 E CA -0.020 56.087 56.400 -0.488 0.000 0.934 198 E CB 0.317 29.245 29.700 -1.288 0.000 0.943 198 E HN 0.387 nan 8.360 nan 0.000 0.444 199 I N 1.975 122.527 120.570 -0.030 0.000 3.111 199 I HA -0.034 4.136 4.170 -0.000 0.000 0.272 199 I C 0.407 176.583 176.117 0.098 0.000 1.268 199 I CA 0.544 61.935 61.300 0.152 0.000 1.467 199 I CB -0.264 37.961 38.000 0.375 0.000 1.087 199 I HN 0.398 nan 8.210 nan 0.000 0.467 200 F N -2.145 117.636 119.950 -0.281 0.000 2.978 200 F HA 0.335 4.862 4.527 -0.000 0.000 0.324 200 F C -0.960 174.592 175.800 -0.414 0.000 1.157 200 F CA -1.778 56.040 58.000 -0.305 0.000 0.879 200 F CB 0.421 39.256 39.000 -0.276 0.000 1.364 200 F HN -0.346 nan 8.300 nan 0.000 0.465 201 N N 1.135 119.677 118.700 -0.262 0.000 2.400 201 N HA 0.145 4.885 4.740 -0.000 0.000 0.267 201 N C 0.044 175.325 175.510 -0.381 0.000 1.208 201 N CA -0.054 52.795 53.050 -0.334 0.000 0.951 201 N CB -0.007 38.434 38.487 -0.078 0.000 1.227 201 N HN 0.586 nan 8.380 nan 0.000 0.488 202 Y N 0.780 120.748 120.300 -0.554 0.000 2.639 202 Y HA -0.076 4.474 4.550 -0.000 0.000 0.297 202 Y C 1.325 177.129 175.900 -0.159 0.000 1.151 202 Y CA 0.211 58.027 58.100 -0.473 0.000 1.335 202 Y CB -0.141 38.084 38.460 -0.392 0.000 0.994 202 Y HN 0.593 nan 8.280 nan 0.000 0.548 203 D N -0.358 120.057 120.400 0.025 0.000 2.347 203 D HA -0.028 4.612 4.640 -0.000 0.000 0.215 203 D C 1.781 178.131 176.300 0.084 0.000 0.976 203 D CA 0.555 54.581 54.000 0.044 0.000 0.884 203 D CB 0.132 40.937 40.800 0.008 0.000 0.915 203 D HN 0.373 nan 8.370 nan 0.000 0.526 204 L N 0.597 121.902 121.223 0.137 0.000 2.552 204 L HA 0.122 4.462 4.340 -0.000 0.000 0.227 204 L C 1.023 178.040 176.870 0.246 0.000 1.146 204 L CA 0.136 55.085 54.840 0.182 0.000 0.858 204 L CB 0.013 42.212 42.059 0.234 0.000 0.969 204 L HN -0.137 nan 8.230 nan 0.000 0.451 205 I N 0.590 121.315 120.570 0.259 0.000 2.474 205 I HA 0.073 4.243 4.170 -0.000 0.000 0.287 205 I C 0.498 176.773 176.117 0.264 0.000 1.048 205 I CA 0.186 61.691 61.300 0.341 0.000 1.383 205 I CB 1.059 39.195 38.000 0.227 0.000 1.412 205 I HN 0.058 nan 8.210 nan 0.000 0.531 206 K N 5.508 126.080 120.400 0.287 0.000 2.211 206 K HA 0.282 4.602 4.320 -0.000 0.000 0.237 206 K C 0.965 177.578 176.600 0.020 0.000 1.002 206 K CA -0.751 55.542 56.287 0.009 0.000 0.885 206 K CB 1.492 33.875 32.500 -0.196 0.000 1.136 206 K HN 0.615 nan 8.250 nan 0.000 0.448 207 K N 0.267 120.659 120.400 -0.014 0.000 2.148 207 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 207 K C 0.500 177.096 176.600 -0.006 0.000 1.050 207 K CA 1.757 58.046 56.287 0.003 0.000 0.942 207 K CB 0.061 32.558 32.500 -0.006 0.000 0.724 207 K HN 0.412 nan 8.250 nan 0.000 0.446 208 D N 0.822 121.182 120.400 -0.066 0.000 2.264 208 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 208 D C 0.125 176.422 176.300 -0.005 0.000 0.966 208 D CA 0.706 54.669 54.000 -0.063 0.000 0.864 208 D CB -0.355 40.375 40.800 -0.117 0.000 0.933 208 D HN 0.426 nan 8.370 nan 0.000 0.499 209 H N -0.739 118.339 119.070 0.014 0.000 2.836 209 H HA 0.206 4.762 4.556 -0.000 0.000 0.368 209 H C -0.181 175.158 175.328 0.018 0.000 1.164 209 H CA -0.267 55.793 56.048 0.019 0.000 1.425 209 H CB 0.998 30.777 29.762 0.029 0.000 1.414 209 H HN -0.249 nan 8.280 nan 0.000 0.614 210 V N 3.861 123.877 119.914 0.170 0.000 2.376 210 V HA 0.153 4.273 4.120 -0.000 0.000 0.287 210 V C -0.560 175.568 176.094 0.056 0.000 1.015 210 V CA -0.581 61.770 62.300 0.085 0.000 0.834 210 V CB 1.411 33.272 31.823 0.064 0.000 1.001 210 V HN 0.392 nan 8.190 nan 0.000 0.428 211 V N 6.047 125.984 119.914 0.038 0.000 2.398 211 V HA 0.663 4.783 4.120 -0.000 0.000 0.286 211 V C -0.136 175.973 176.094 0.026 0.000 1.026 211 V CA -0.496 61.812 62.300 0.014 0.000 0.868 211 V CB 1.857 33.670 31.823 -0.016 0.000 0.982 211 V HN 0.660 nan 8.190 nan 0.000 0.443 212 V N 3.585 123.530 119.914 0.051 0.000 2.876 212 V HA 0.783 4.903 4.120 -0.000 0.000 0.312 212 V C -1.689 174.468 176.094 0.105 0.000 1.085 212 V CA -0.339 62.009 62.300 0.081 0.000 0.945 212 V CB 2.323 34.213 31.823 0.112 0.000 1.017 212 V HN 0.913 nan 8.190 nan 0.000 0.428 213 D N 3.341 123.807 120.400 0.109 0.000 2.879 213 D HA 0.387 5.027 4.640 -0.000 0.000 0.236 213 D C 0.883 177.275 176.300 0.152 0.000 1.171 213 D CA -0.289 53.778 54.000 0.111 0.000 0.868 213 D CB 2.147 42.980 40.800 0.056 0.000 1.598 213 D HN 0.724 nan 8.370 nan 0.000 0.497 214 I N 0.477 121.151 120.570 0.173 0.000 3.111 214 I HA 0.197 4.367 4.170 -0.000 0.000 0.272 214 I C 0.736 176.966 176.117 0.189 0.000 1.268 214 I CA 0.197 61.625 61.300 0.213 0.000 1.467 214 I CB -0.029 38.094 38.000 0.206 0.000 1.087 214 I HN 0.186 nan 8.210 nan 0.000 0.467 215 I N 3.119 123.749 120.570 0.100 0.000 2.505 215 I HA -0.082 4.088 4.170 -0.000 0.000 0.287 215 I C 0.015 176.142 176.117 0.016 0.000 1.104 215 I CA -0.499 60.791 61.300 -0.016 0.000 1.387 215 I CB 0.281 38.242 38.000 -0.065 0.000 1.404 215 I HN 0.207 nan 8.210 nan 0.000 0.528 216 Y N 5.996 126.339 120.300 0.073 0.000 2.734 216 Y HA 0.413 4.963 4.550 -0.000 0.000 0.353 216 Y C 0.062 175.989 175.900 0.044 0.000 1.244 216 Y CA -0.938 57.196 58.100 0.057 0.000 1.950 216 Y CB -0.944 37.549 38.460 0.056 0.000 2.028 216 Y HN 0.473 nan 8.280 nan 0.000 0.421 217 K N -0.645 119.794 120.400 0.066 0.000 2.675 217 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 217 K C -1.588 175.021 176.600 0.015 0.000 0.993 217 K CA -0.990 55.319 56.287 0.037 0.000 0.863 217 K CB 0.807 33.298 32.500 -0.015 0.000 1.438 217 K HN 0.287 nan 8.250 nan 0.000 0.389 218 E N 1.756 121.966 120.200 0.016 0.000 2.328 218 E HA 0.022 4.372 4.350 -0.000 0.000 0.265 218 E C -0.702 175.893 176.600 -0.009 0.000 1.057 218 E CA 0.199 56.602 56.400 0.004 0.000 0.916 218 E CB 0.798 30.501 29.700 0.005 0.000 0.993 218 E HN 0.500 nan 8.360 nan 0.000 0.446 219 T N 2.933 117.475 114.554 -0.019 0.000 2.936 219 T HA 0.146 4.496 4.350 -0.000 0.000 0.282 219 T C 1.138 175.819 174.700 -0.031 0.000 1.003 219 T CA -0.562 61.524 62.100 -0.024 0.000 1.005 219 T CB 1.389 70.242 68.868 -0.026 0.000 1.097 219 T HN 0.634 nan 8.240 nan 0.000 0.532 220 K N 0.501 120.898 120.400 -0.005 0.000 2.059 220 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 220 K C 2.057 178.617 176.600 -0.068 0.000 1.050 220 K CA 1.825 58.126 56.287 0.023 0.000 0.927 220 K CB -0.419 32.149 32.500 0.114 0.000 0.714 220 K HN 0.474 nan 8.250 nan 0.000 0.447 221 L N 1.565 122.651 121.223 -0.229 0.000 2.012 221 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 221 L C 1.976 178.638 176.870 -0.346 0.000 1.073 221 L CA 1.667 56.112 54.840 -0.658 0.000 0.748 221 L CB -0.455 41.221 42.059 -0.638 0.000 0.891 221 L HN 0.258 nan 8.230 nan 0.000 0.431 222 L N -1.042 120.076 121.223 -0.175 0.000 2.201 222 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 222 L C 2.524 179.352 176.870 -0.069 0.000 1.105 222 L CA 0.959 55.741 54.840 -0.096 0.000 0.775 222 L CB -0.546 41.484 42.059 -0.047 0.000 0.913 222 L HN 0.295 nan 8.230 nan 0.000 0.440 223 K N 0.014 120.376 120.400 -0.063 0.000 1.985 223 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 223 K C 2.190 178.772 176.600 -0.031 0.000 1.047 223 K CA 1.078 57.346 56.287 -0.032 0.000 0.932 223 K CB -0.106 32.385 32.500 -0.015 0.000 0.716 223 K HN 0.083 nan 8.250 nan 0.000 0.439 224 K N 0.775 121.149 120.400 -0.044 0.000 2.044 224 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 224 K C 2.261 178.844 176.600 -0.029 0.000 1.049 224 K CA 1.585 57.857 56.287 -0.026 0.000 0.927 224 K CB -0.523 31.969 32.500 -0.014 0.000 0.713 224 K HN 0.196 nan 8.250 nan 0.000 0.443 225 A N 1.648 124.430 122.820 -0.063 0.000 1.908 225 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 225 A C 2.219 179.800 177.584 -0.004 0.000 1.181 225 A CA 2.042 54.064 52.037 -0.026 0.000 0.627 225 A CB -0.438 18.536 19.000 -0.043 0.000 0.818 225 A HN 0.344 nan 8.150 nan 0.000 0.445 226 K N -0.247 120.145 120.400 -0.013 0.000 2.097 226 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 226 K C 2.120 178.720 176.600 0.001 0.000 1.049 226 K CA 1.583 57.868 56.287 -0.004 0.000 0.933 226 K CB -0.162 32.334 32.500 -0.007 0.000 0.717 226 K HN 0.679 nan 8.250 nan 0.000 0.442 227 E N 0.712 120.911 120.200 -0.001 0.000 2.031 227 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 227 E C 1.528 178.133 176.600 0.008 0.000 0.994 227 E CA 1.177 57.579 56.400 0.003 0.000 0.800 227 E CB 0.115 29.818 29.700 0.004 0.000 0.752 227 E HN 0.108 nan 8.360 nan 0.000 0.447 228 K N -0.649 119.760 120.400 0.014 0.000 2.280 228 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 228 K C 1.460 178.070 176.600 0.016 0.000 1.047 228 K CA 1.101 57.400 56.287 0.021 0.000 0.942 228 K CB -0.082 32.440 32.500 0.038 0.000 0.739 228 K HN 0.466 nan 8.250 nan 0.000 0.457 229 G N 0.039 108.847 108.800 0.014 0.000 2.163 229 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.213 229 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.213 229 G C 0.210 175.119 174.900 0.016 0.000 0.991 229 G CA 0.098 45.205 45.100 0.011 0.000 0.653 229 G HN 0.549 nan 8.290 nan 0.000 0.518 230 A N 0.041 122.878 122.820 0.028 0.000 2.322 230 A HA 0.741 5.061 4.320 -0.000 0.000 0.269 230 A C 0.671 178.273 177.584 0.030 0.000 1.094 230 A CA 0.270 52.333 52.037 0.042 0.000 0.807 230 A CB 0.488 19.534 19.000 0.077 0.000 1.047 230 A HN 0.427 nan 8.150 nan 0.000 0.487 231 K N -0.452 119.968 120.400 0.032 0.000 2.149 231 K HA 0.592 4.912 4.320 -0.000 0.000 0.245 231 K C -0.303 176.309 176.600 0.021 0.000 1.024 231 K CA 0.103 56.402 56.287 0.021 0.000 0.899 231 K CB 0.464 32.976 32.500 0.019 0.000 1.038 231 K HN 0.668 nan 8.250 nan 0.000 0.496 232 L N -1.579 119.651 121.223 0.013 0.000 2.622 232 L HA 0.692 5.032 4.340 -0.000 0.000 0.258 232 L C -1.924 174.954 176.870 0.012 0.000 0.996 232 L CA -1.376 53.471 54.840 0.012 0.000 0.858 232 L CB 1.398 43.459 42.059 0.004 0.000 1.449 232 L HN 0.449 nan 8.230 nan 0.000 0.411 233 L N 2.446 123.681 121.223 0.019 0.000 2.528 233 L HA 0.551 4.891 4.340 -0.000 0.000 0.267 233 L C -0.942 175.956 176.870 0.047 0.000 0.961 233 L CA 0.029 54.884 54.840 0.025 0.000 0.866 233 L CB 1.457 43.521 42.059 0.008 0.000 1.248 233 L HN 0.887 nan 8.230 nan 0.000 0.404 234 D N 2.938 123.370 120.400 0.054 0.000 2.433 234 D HA 0.269 4.909 4.640 -0.000 0.000 0.255 234 D C 1.018 177.387 176.300 0.115 0.000 1.226 234 D CA 0.147 54.192 54.000 0.076 0.000 1.015 234 D CB 1.083 41.924 40.800 0.067 0.000 1.091 234 D HN 0.606 nan 8.370 nan 0.000 0.527 235 G N -0.740 108.155 108.800 0.158 0.000 2.679 235 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.212 235 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.212 235 G C 1.292 176.321 174.900 0.215 0.000 1.137 235 G CA 0.308 45.539 45.100 0.218 0.000 0.787 235 G HN 0.370 nan 8.290 nan 0.000 0.534 236 L N 1.619 122.946 121.223 0.173 0.000 1.955 236 L HA 0.018 4.358 4.340 -0.000 0.000 0.213 236 L C 0.170 177.029 176.870 -0.018 0.000 1.072 236 L CA 2.157 57.035 54.840 0.064 0.000 0.755 236 L CB -1.097 40.987 42.059 0.041 0.000 0.888 236 L HN 0.043 nan 8.230 nan 0.000 0.432 237 P HA -0.267 nan 4.420 nan 0.000 0.216 237 P C 2.033 179.434 177.300 0.168 0.000 1.157 237 P CA 2.153 65.324 63.100 0.118 0.000 0.880 237 P CB -0.298 31.518 31.700 0.193 0.000 0.791 238 M N -1.302 118.420 119.600 0.203 0.000 2.149 238 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 238 M C 1.852 178.234 176.300 0.136 0.000 1.064 238 M CA 1.822 57.264 55.300 0.237 0.000 1.102 238 M CB -0.654 32.090 32.600 0.240 0.000 1.369 238 M HN -0.102 nan 8.290 nan 0.000 0.408 239 L N 0.813 122.042 121.223 0.010 0.000 2.056 239 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 239 L C 1.968 178.640 176.870 -0.330 0.000 1.078 239 L CA 1.711 56.487 54.840 -0.106 0.000 0.749 239 L CB -0.528 41.378 42.059 -0.254 0.000 0.901 239 L HN 0.387 nan 8.230 nan 0.000 0.433 240 L N -2.292 118.586 121.223 -0.574 0.000 2.072 240 L HA -0.182 4.158 4.340 -0.000 0.000 0.205 240 L C 2.402 178.947 176.870 -0.541 0.000 1.079 240 L CA 1.478 55.723 54.840 -0.991 0.000 0.752 240 L CB -0.766 40.541 42.059 -1.254 0.000 0.906 240 L HN 0.369 nan 8.230 nan 0.000 0.436 241 W N 1.007 122.202 121.300 -0.174 0.000 2.379 241 W HA -0.237 4.423 4.660 -0.000 0.000 0.307 241 W C 2.897 179.351 176.519 -0.108 0.000 1.200 241 W CA 0.844 58.138 57.345 -0.086 0.000 1.297 241 W CB -0.235 29.198 29.460 -0.044 0.000 1.140 241 W HN 0.265 nan 8.180 nan 0.000 0.507 242 Q N 0.149 120.041 119.800 0.152 0.000 2.124 242 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 242 Q C 2.135 178.170 176.000 0.059 0.000 0.977 242 Q CA 2.158 58.004 55.803 0.071 0.000 0.850 242 Q CB -1.515 27.277 28.738 0.090 0.000 0.901 242 Q HN 0.182 nan 8.270 nan 0.000 0.429 243 G N 0.999 109.862 108.800 0.104 0.000 2.402 243 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 243 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 243 G C 1.499 176.506 174.900 0.178 0.000 1.162 243 G CA 0.825 46.079 45.100 0.256 0.000 0.777 243 G HN 0.361 nan 8.290 nan 0.000 0.539 244 I N 0.646 121.257 120.570 0.067 0.000 2.226 244 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 244 I C 2.700 178.861 176.117 0.073 0.000 1.100 244 I CA 0.985 62.308 61.300 0.038 0.000 1.374 244 I CB -0.073 37.918 38.000 -0.015 0.000 1.057 244 I HN 0.133 nan 8.210 nan 0.000 0.413 245 E N 0.909 121.128 120.200 0.032 0.000 2.106 245 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 245 E C 2.309 178.811 176.600 -0.164 0.000 0.984 245 E CA 1.408 57.778 56.400 -0.050 0.000 0.806 245 E CB -0.305 29.336 29.700 -0.098 0.000 0.750 245 E HN 0.497 nan 8.360 nan 0.000 0.458 246 A N 0.837 123.511 122.820 -0.245 0.000 1.930 246 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 246 A C 2.059 179.201 177.584 -0.736 0.000 1.175 246 A CA 0.998 52.639 52.037 -0.661 0.000 0.627 246 A CB -0.743 17.816 19.000 -0.736 0.000 0.815 246 A HN 0.245 nan 8.150 nan 0.000 0.443 247 F N 0.795 120.557 119.950 -0.313 0.000 2.069 247 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 247 F C 2.231 178.013 175.800 -0.030 0.000 1.113 247 F CA 2.344 60.344 58.000 -0.000 0.000 1.214 247 F CB -0.231 38.792 39.000 0.037 0.000 0.978 247 F HN 0.204 nan 8.300 nan 0.000 0.474 248 K N 0.523 121.048 120.400 0.208 0.000 2.113 248 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 248 K C 2.140 178.698 176.600 -0.071 0.000 1.047 248 K CA 2.122 58.473 56.287 0.106 0.000 0.928 248 K CB -0.425 32.108 32.500 0.056 0.000 0.716 248 K HN 0.429 nan 8.250 nan 0.000 0.446 249 I N -0.369 120.052 120.570 -0.248 0.000 2.315 249 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 249 I C 1.922 177.924 176.117 -0.193 0.000 1.117 249 I CA 0.893 61.972 61.300 -0.369 0.000 1.404 249 I CB -0.276 37.310 38.000 -0.690 0.000 1.071 249 I HN 0.357 nan 8.210 nan 0.000 0.419 250 W N 0.871 122.081 121.300 -0.150 0.000 2.494 250 W HA 0.010 4.670 4.660 -0.000 0.000 0.286 250 W C 2.141 178.564 176.519 -0.159 0.000 1.218 250 W CA 0.550 57.826 57.345 -0.115 0.000 1.313 250 W CB -0.850 28.544 29.460 -0.110 0.000 1.105 250 W HN 0.236 nan 8.180 nan 0.000 0.561 251 N N -1.645 117.034 118.700 -0.034 0.000 2.332 251 N HA 0.110 4.850 4.740 -0.000 0.000 0.190 251 N C 1.747 177.272 175.510 0.025 0.000 1.117 251 N CA 1.175 54.176 53.050 -0.081 0.000 0.883 251 N CB 1.007 39.277 38.487 -0.362 0.000 1.089 251 N HN 0.160 nan 8.380 nan 0.000 0.480 252 G N 0.949 109.775 108.800 0.044 0.000 2.320 252 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 252 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 252 G C 0.335 175.306 174.900 0.119 0.000 1.033 252 G CA 0.355 45.492 45.100 0.061 0.000 0.620 252 G HN 0.390 nan 8.290 nan 0.000 0.517 253 C N 1.176 120.601 119.300 0.209 0.000 2.652 253 C HA 0.605 5.065 4.460 -0.000 0.000 0.412 253 C C 0.678 175.817 174.990 0.248 0.000 1.294 253 C CA -0.208 58.962 59.018 0.254 0.000 2.127 253 C CB 1.112 29.077 27.740 0.376 0.000 2.691 253 C HN 0.573 nan 8.230 nan 0.000 0.615 254 E N 1.501 121.786 120.200 0.142 0.000 2.081 254 E HA 0.484 4.834 4.350 -0.000 0.000 0.276 254 E C -0.794 175.801 176.600 -0.009 0.000 0.950 254 E CA -0.155 56.290 56.400 0.075 0.000 0.776 254 E CB 0.680 30.415 29.700 0.060 0.000 1.094 254 E HN 0.477 nan 8.360 nan 0.000 0.402 255 V N 6.373 126.193 119.914 -0.157 0.000 2.644 255 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 255 V C -1.995 173.887 176.094 -0.352 0.000 1.053 255 V CA -1.907 60.161 62.300 -0.385 0.000 0.987 255 V CB 1.342 32.750 31.823 -0.691 0.000 1.006 255 V HN 0.753 nan 8.190 nan 0.000 0.472 256 P HA 0.118 nan 4.420 nan 0.000 0.276 256 P C 0.089 177.186 177.300 -0.338 0.000 1.235 256 P CA -0.107 62.795 63.100 -0.331 0.000 0.772 256 P CB 0.309 31.789 31.700 -0.367 0.000 0.871 257 Y N 3.626 123.694 120.300 -0.388 0.000 2.207 257 Y HA -0.293 4.256 4.550 -0.000 0.000 0.287 257 Y C 2.216 177.847 175.900 -0.449 0.000 1.156 257 Y CA 2.478 60.239 58.100 -0.565 0.000 1.182 257 Y CB -0.563 37.421 38.460 -0.794 0.000 0.979 257 Y HN 0.384 nan 8.280 nan 0.000 0.521 258 S N -1.322 114.311 115.700 -0.112 0.000 2.383 258 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 258 S C 2.017 176.476 174.600 -0.235 0.000 1.026 258 S CA 1.277 59.406 58.200 -0.119 0.000 0.981 258 S CB -1.193 61.974 63.200 -0.056 0.000 0.818 258 S HN 0.244 nan 8.310 nan 0.000 0.472 259 V N 2.595 122.329 119.914 -0.300 0.000 2.287 259 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 259 V C 3.134 179.049 176.094 -0.300 0.000 1.053 259 V CA 1.881 63.999 62.300 -0.304 0.000 1.027 259 V CB -1.463 30.060 31.823 -0.499 0.000 0.646 259 V HN 0.693 nan 8.190 nan 0.000 0.447 260 A N -0.609 121.957 122.820 -0.424 0.000 1.968 260 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 260 A C 2.327 179.613 177.584 -0.497 0.000 1.169 260 A CA 1.458 53.229 52.037 -0.443 0.000 0.638 260 A CB -0.393 18.213 19.000 -0.657 0.000 0.812 260 A HN 0.550 nan 8.150 nan 0.000 0.446 261 E N 0.874 120.726 120.200 -0.581 0.000 2.051 261 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 261 E C 2.131 178.593 176.600 -0.230 0.000 0.991 261 E CA 1.260 57.392 56.400 -0.447 0.000 0.799 261 E CB -0.311 29.202 29.700 -0.312 0.000 0.748 261 E HN 0.642 nan 8.360 nan 0.000 0.449 262 R N 0.650 121.046 120.500 -0.172 0.000 2.073 262 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 262 R C 2.827 179.075 176.300 -0.087 0.000 1.134 262 R CA 1.657 57.696 56.100 -0.103 0.000 0.952 262 R CB -0.617 29.636 30.300 -0.078 0.000 0.850 262 R HN 0.294 nan 8.270 nan 0.000 0.433 263 S N 0.951 116.594 115.700 -0.096 0.000 2.392 263 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 263 S C 2.170 176.744 174.600 -0.043 0.000 1.041 263 S CA 1.858 60.024 58.200 -0.057 0.000 1.026 263 S CB -0.669 62.506 63.200 -0.042 0.000 0.845 263 S HN 0.294 nan 8.310 nan 0.000 0.465 264 V N -0.568 119.306 119.914 -0.067 0.000 2.436 264 V HA 0.247 4.367 4.120 -0.000 0.000 0.240 264 V C 2.441 178.515 176.094 -0.034 0.000 1.040 264 V CA 0.674 62.949 62.300 -0.043 0.000 1.052 264 V CB -1.092 30.690 31.823 -0.068 0.000 0.707 264 V HN 0.292 nan 8.190 nan 0.000 0.469 265 R N 2.555 123.022 120.500 -0.055 0.000 2.417 265 R HA -0.013 4.327 4.340 -0.000 0.000 0.220 265 R C 0.130 176.419 176.300 -0.019 0.000 1.128 265 R CA 1.341 57.422 56.100 -0.033 0.000 1.048 265 R CB -0.844 29.431 30.300 -0.042 0.000 0.835 265 R HN 0.947 nan 8.270 nan 0.000 0.483 266 D N 0.000 120.388 120.400 -0.020 0.000 6.856 266 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 266 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 266 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683