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 3hq4_1_R DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE STTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 A N 2.429 125.230 122.820 -0.031 0.000 2.386 2 A HA 0.577 4.895 4.320 -0.003 0.000 0.248 2 A C 0.069 177.627 177.584 -0.045 0.000 1.082 2 A CA -0.208 51.806 52.037 -0.038 0.000 0.789 2 A CB 0.409 19.385 19.000 -0.040 0.000 1.025 2 A HN 0.268 nan 8.150 nan 0.000 0.490 3 V N 2.633 122.516 119.914 -0.052 0.000 2.555 3 V HA 0.101 4.219 4.120 -0.003 0.000 0.286 3 V C 0.469 176.520 176.094 -0.072 0.000 1.044 3 V CA 0.107 62.370 62.300 -0.060 0.000 1.026 3 V CB 0.864 32.650 31.823 -0.062 0.000 0.981 3 V HN 0.800 nan 8.190 nan 0.000 0.480 4 K N 4.372 124.725 120.400 -0.079 0.000 2.264 4 K HA 0.526 4.844 4.320 -0.003 0.000 0.277 4 K C -0.923 175.596 176.600 -0.135 0.000 1.067 4 K CA -0.399 55.832 56.287 -0.093 0.000 0.900 4 K CB 1.596 34.048 32.500 -0.080 0.000 1.124 4 K HN 0.432 nan 8.250 nan 0.000 0.469 5 V N 2.105 121.937 119.914 -0.136 0.000 2.547 5 V HA 0.576 4.694 4.120 -0.003 0.000 0.299 5 V C -0.205 175.765 176.094 -0.206 0.000 1.040 5 V CA -0.835 61.365 62.300 -0.167 0.000 0.913 5 V CB 1.609 33.363 31.823 -0.115 0.000 0.992 5 V HN 0.867 nan 8.190 nan 0.000 0.449 6 A N 5.252 127.873 122.820 -0.333 0.000 2.355 6 A HA 0.862 5.180 4.320 -0.003 0.000 0.317 6 A C -0.863 176.593 177.584 -0.213 0.000 1.094 6 A CA -0.562 51.245 52.037 -0.383 0.000 0.764 6 A CB 0.954 19.314 19.000 -1.066 0.000 1.230 6 A HN 0.747 nan 8.150 nan 0.000 0.448 7 I N 2.290 122.861 120.570 0.001 0.000 2.339 7 I HA 0.214 4.382 4.170 -0.003 0.000 0.290 7 I C -0.350 175.883 176.117 0.193 0.000 0.994 7 I CA -0.587 60.788 61.300 0.124 0.000 1.191 7 I CB 1.644 39.820 38.000 0.293 0.000 1.343 7 I HN 0.666 nan 8.210 nan 0.000 0.458 8 N N 4.764 123.566 118.700 0.170 0.000 2.437 8 N HA 0.551 5.289 4.740 -0.003 0.000 0.259 8 N C -0.224 175.452 175.510 0.277 0.000 0.983 8 N CA 0.205 53.415 53.050 0.267 0.000 0.937 8 N CB 1.296 39.942 38.487 0.265 0.000 1.122 8 N HN 0.823 nan 8.380 nan 0.000 0.499 9 G N 3.070 112.052 108.800 0.303 0.000 2.897 9 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.436 9 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.436 9 G C -0.638 174.462 174.900 0.332 0.000 1.079 9 G CA -0.752 44.524 45.100 0.293 0.000 1.090 9 G HN 0.514 nan 8.290 nan 0.000 0.480 10 F N 3.646 123.673 119.950 0.129 0.000 2.733 10 F HA 0.514 5.039 4.527 -0.003 0.000 0.344 10 F C 1.189 177.030 175.800 0.069 0.000 1.179 10 F CA -0.073 57.982 58.000 0.092 0.000 1.316 10 F CB -0.188 38.853 39.000 0.068 0.000 1.577 10 F HN 0.597 nan 8.300 nan 0.000 0.591 11 G N 1.194 110.023 108.800 0.048 0.000 2.641 11 G HA2 0.170 4.129 3.960 -0.003 0.000 0.239 11 G HA3 0.170 4.129 3.960 -0.003 0.000 0.239 11 G C 1.026 175.887 174.900 -0.065 0.000 1.402 11 G CA -0.453 44.656 45.100 0.015 0.000 1.046 11 G HN 0.144 nan 8.290 nan 0.000 0.565 12 R N -0.741 119.753 120.500 -0.010 0.000 2.082 12 R HA -0.092 4.246 4.340 -0.003 0.000 0.234 12 R C 2.452 178.756 176.300 0.007 0.000 1.136 12 R CA 1.009 57.099 56.100 -0.015 0.000 0.935 12 R CB -1.004 29.307 30.300 0.017 0.000 0.842 12 R HN 0.416 nan 8.270 nan 0.000 0.430 13 I N 0.100 120.710 120.570 0.066 0.000 2.252 13 I HA -0.105 4.063 4.170 -0.003 0.000 0.245 13 I C 2.458 178.630 176.117 0.091 0.000 1.102 13 I CA 1.539 62.910 61.300 0.119 0.000 1.385 13 I CB -1.936 36.180 38.000 0.195 0.000 1.064 13 I HN 0.229 nan 8.210 nan 0.000 0.414 14 G N 0.856 109.704 108.800 0.080 0.000 2.422 14 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.218 14 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.218 14 G C 1.905 176.801 174.900 -0.006 0.000 1.146 14 G CA 0.295 45.464 45.100 0.115 0.000 0.769 14 G HN 0.329 nan 8.290 nan 0.000 0.547 15 R N -0.280 120.033 120.500 -0.312 0.000 2.093 15 R HA 0.188 4.526 4.340 -0.003 0.000 0.224 15 R C 2.536 178.758 176.300 -0.130 0.000 1.101 15 R CA 0.470 56.228 56.100 -0.570 0.000 0.979 15 R CB -0.351 29.459 30.300 -0.816 0.000 0.877 15 R HN 0.327 nan 8.270 nan 0.000 0.441 16 L N 0.236 121.429 121.223 -0.050 0.000 2.156 16 L HA -0.041 4.297 4.340 -0.003 0.000 0.208 16 L C 2.634 179.546 176.870 0.070 0.000 1.095 16 L CA 0.845 55.702 54.840 0.029 0.000 0.770 16 L CB -0.555 41.523 42.059 0.031 0.000 0.914 16 L HN 0.192 nan 8.230 nan 0.000 0.439 17 A N 0.190 123.059 122.820 0.083 0.000 1.902 17 A HA -0.261 4.057 4.320 -0.003 0.000 0.217 17 A C 2.188 179.836 177.584 0.106 0.000 1.181 17 A CA 1.403 53.487 52.037 0.079 0.000 0.623 17 A CB -0.793 18.263 19.000 0.093 0.000 0.818 17 A HN 0.393 nan 8.150 nan 0.000 0.443 18 F N 0.691 120.679 119.950 0.062 0.000 2.095 18 F HA -0.219 4.306 4.527 -0.004 0.000 0.298 18 F C 2.476 178.318 175.800 0.070 0.000 1.104 18 F CA 2.069 60.135 58.000 0.109 0.000 1.232 18 F CB -0.167 38.980 39.000 0.244 0.000 0.987 18 F HN 0.120 nan 8.300 nan 0.000 0.475 19 R N -0.078 120.581 120.500 0.264 0.000 2.080 19 R HA -0.168 4.171 4.340 -0.003 0.000 0.236 19 R C 2.349 178.691 176.300 0.069 0.000 1.137 19 R CA 1.531 57.766 56.100 0.225 0.000 0.943 19 R CB -0.461 29.977 30.300 0.230 0.000 0.846 19 R HN 0.212 nan 8.270 nan 0.000 0.431 20 R N 0.857 121.369 120.500 0.020 0.000 2.096 20 R HA -0.121 4.217 4.340 -0.003 0.000 0.240 20 R C 2.297 178.549 176.300 -0.079 0.000 1.139 20 R CA 1.402 57.482 56.100 -0.033 0.000 0.952 20 R CB -0.821 29.450 30.300 -0.048 0.000 0.854 20 R HN 0.327 nan 8.270 nan 0.000 0.436 21 I N 1.719 122.215 120.570 -0.123 0.000 2.530 21 I HA -0.252 3.916 4.170 -0.003 0.000 0.257 21 I C 1.953 177.965 176.117 -0.176 0.000 1.179 21 I CA 1.039 62.241 61.300 -0.164 0.000 1.440 21 I CB -0.246 37.627 38.000 -0.212 0.000 1.087 21 I HN 0.095 nan 8.210 nan 0.000 0.440 22 Q N 0.396 120.089 119.800 -0.177 0.000 2.437 22 Q HA -0.174 4.165 4.340 -0.003 0.000 0.210 22 Q C 1.466 177.431 176.000 -0.059 0.000 0.972 22 Q CA 1.046 56.785 55.803 -0.106 0.000 0.903 22 Q CB -0.226 28.504 28.738 -0.012 0.000 0.967 22 Q HN 0.519 nan 8.270 nan 0.000 0.486 23 E N -0.564 119.600 120.200 -0.061 0.000 2.474 23 E HA 0.079 4.428 4.350 -0.003 0.000 0.195 23 E C -0.537 176.025 176.600 -0.064 0.000 1.039 23 E CA -0.026 56.341 56.400 -0.055 0.000 0.881 23 E CB 0.881 30.551 29.700 -0.051 0.000 0.970 23 E HN -0.081 nan 8.360 nan 0.000 0.486 24 V N 1.807 121.675 119.914 -0.077 0.000 2.357 24 V HA 0.160 4.278 4.120 -0.003 0.000 0.284 24 V C 0.019 176.073 176.094 -0.067 0.000 1.018 24 V CA -0.921 61.334 62.300 -0.076 0.000 0.841 24 V CB 1.424 33.192 31.823 -0.091 0.000 0.991 24 V HN 0.096 nan 8.190 nan 0.000 0.437 25 E N 3.482 123.651 120.200 -0.052 0.000 2.414 25 E HA 0.323 4.671 4.350 -0.003 0.000 0.263 25 E C 1.298 177.871 176.600 -0.045 0.000 1.000 25 E CA 0.945 57.319 56.400 -0.043 0.000 0.914 25 E CB 0.568 30.248 29.700 -0.032 0.000 0.948 25 E HN 1.061 nan 8.360 nan 0.000 0.444 26 G N 3.780 112.553 108.800 -0.045 0.000 2.166 26 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.260 26 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.260 26 G C -0.039 174.828 174.900 -0.055 0.000 0.986 26 G CA 0.440 45.513 45.100 -0.045 0.000 0.683 26 G HN 0.434 nan 8.290 nan 0.000 0.527 27 L N 0.319 121.502 121.223 -0.067 0.000 2.313 27 L HA 0.631 4.970 4.340 -0.003 0.000 0.283 27 L C -0.477 176.335 176.870 -0.097 0.000 1.013 27 L CA -0.859 53.933 54.840 -0.081 0.000 0.816 27 L CB 1.595 43.599 42.059 -0.091 0.000 1.236 27 L HN 0.014 nan 8.230 nan 0.000 0.419 28 E N 2.971 123.113 120.200 -0.097 0.000 2.293 28 E HA 0.342 4.690 4.350 -0.003 0.000 0.270 28 E C -1.078 175.459 176.600 -0.106 0.000 0.879 28 E CA -0.708 55.627 56.400 -0.108 0.000 0.756 28 E CB 3.121 32.774 29.700 -0.077 0.000 1.208 28 E HN 0.123 nan 8.360 nan 0.000 0.428 29 V N 2.920 122.762 119.914 -0.121 0.000 2.389 29 V HA 0.034 4.152 4.120 -0.003 0.000 0.264 29 V C 1.364 177.451 176.094 -0.012 0.000 1.049 29 V CA -0.109 62.167 62.300 -0.040 0.000 0.932 29 V CB 0.863 32.728 31.823 0.070 0.000 1.011 29 V HN 0.629 nan 8.190 nan 0.000 0.475 30 V N 2.523 122.415 119.914 -0.037 0.000 3.590 30 V HA 0.710 4.829 4.120 -0.003 0.000 0.265 30 V C 0.628 176.716 176.094 -0.010 0.000 1.239 30 V CA 0.884 63.165 62.300 -0.031 0.000 1.117 30 V CB 0.154 31.961 31.823 -0.026 0.000 0.818 30 V HN 0.868 nan 8.190 nan 0.000 0.451 31 A N -0.745 122.081 122.820 0.011 0.000 2.604 31 A HA 0.821 5.139 4.320 -0.003 0.000 0.295 31 A C -1.301 176.347 177.584 0.108 0.000 1.067 31 A CA -0.365 51.740 52.037 0.114 0.000 0.683 31 A CB 2.153 21.388 19.000 0.392 0.000 1.281 31 A HN 0.478 nan 8.150 nan 0.000 0.407 32 V N 1.254 121.254 119.914 0.142 0.000 2.841 32 V HA 0.635 4.753 4.120 -0.003 0.000 0.310 32 V C -0.810 175.453 176.094 0.281 0.000 1.090 32 V CA -0.653 61.712 62.300 0.109 0.000 0.930 32 V CB 2.349 34.022 31.823 -0.249 0.000 1.014 32 V HN 1.000 nan 8.190 nan 0.000 0.425 33 N N 2.527 121.421 118.700 0.323 0.000 2.249 33 N HA 0.599 5.337 4.740 -0.003 0.000 0.296 33 N C -1.194 174.466 175.510 0.250 0.000 1.051 33 N CA -0.384 52.858 53.050 0.320 0.000 0.815 33 N CB 2.246 40.945 38.487 0.354 0.000 1.487 33 N HN 0.841 nan 8.380 nan 0.000 0.475 34 D N 1.704 122.221 120.400 0.195 0.000 3.236 34 D HA 0.331 4.970 4.640 -0.003 0.000 0.325 34 D C -0.508 175.860 176.300 0.114 0.000 1.352 34 D CA -0.262 53.841 54.000 0.171 0.000 0.979 34 D CB 0.765 41.682 40.800 0.195 0.000 1.410 34 D HN 0.429 nan 8.370 nan 0.000 0.588 35 L N 0.714 121.989 121.223 0.087 0.000 3.014 35 L HA 0.250 4.588 4.340 -0.003 0.000 0.263 35 L C 0.765 177.661 176.870 0.042 0.000 1.207 35 L CA 0.113 54.982 54.840 0.048 0.000 1.017 35 L CB 1.156 43.226 42.059 0.018 0.000 1.360 35 L HN 0.190 nan 8.230 nan 0.000 0.560 36 T N -1.202 113.384 114.554 0.054 0.000 2.604 36 T HA 0.392 4.740 4.350 -0.003 0.000 0.267 36 T C -1.581 173.136 174.700 0.029 0.000 0.923 36 T CA -0.442 61.681 62.100 0.039 0.000 1.077 36 T CB 1.709 70.606 68.868 0.047 0.000 1.392 36 T HN 0.239 nan 8.240 nan 0.000 0.531 37 D N -0.512 119.898 120.400 0.016 0.000 2.506 37 D HA 0.398 5.036 4.640 -0.003 0.000 0.254 37 D C 0.373 176.670 176.300 -0.005 0.000 1.089 37 D CA -0.502 53.500 54.000 0.004 0.000 1.050 37 D CB 0.200 40.999 40.800 -0.002 0.000 1.221 37 D HN 0.365 nan 8.370 nan 0.000 0.589 38 D N -0.612 119.784 120.400 -0.007 0.000 2.178 38 D HA -0.134 4.504 4.640 -0.003 0.000 0.202 38 D C 1.162 177.431 176.300 -0.052 0.000 0.974 38 D CA 1.059 55.050 54.000 -0.014 0.000 0.841 38 D CB -0.100 40.722 40.800 0.037 0.000 0.953 38 D HN 0.555 nan 8.370 nan 0.000 0.478 39 D N -0.230 120.157 120.400 -0.022 0.000 2.123 39 D HA -0.184 4.454 4.640 -0.003 0.000 0.196 39 D C 1.939 178.237 176.300 -0.003 0.000 0.992 39 D CA 0.998 54.990 54.000 -0.013 0.000 0.833 39 D CB 0.071 40.862 40.800 -0.015 0.000 0.954 39 D HN -0.039 nan 8.370 nan 0.000 0.455 40 M N -0.368 119.228 119.600 -0.006 0.000 2.123 40 M HA 0.040 4.518 4.480 -0.003 0.000 0.263 40 M C 1.813 178.130 176.300 0.029 0.000 1.069 40 M CA 1.328 56.642 55.300 0.024 0.000 1.133 40 M CB -0.409 32.204 32.600 0.021 0.000 1.356 40 M HN 0.119 nan 8.290 nan 0.000 0.415 41 L N -0.281 120.923 121.223 -0.031 0.000 1.989 41 L HA -0.209 4.129 4.340 -0.003 0.000 0.211 41 L C 2.548 179.272 176.870 -0.245 0.000 1.071 41 L CA 1.477 56.275 54.840 -0.071 0.000 0.749 41 L CB -1.388 40.560 42.059 -0.184 0.000 0.890 41 L HN 0.421 nan 8.230 nan 0.000 0.431 42 A N -0.778 121.790 122.820 -0.421 0.000 1.940 42 A HA -0.302 4.016 4.320 -0.003 0.000 0.219 42 A C 2.115 179.594 177.584 -0.175 0.000 1.176 42 A CA 2.112 53.890 52.037 -0.432 0.000 0.631 42 A CB -0.848 17.990 19.000 -0.269 0.000 0.814 42 A HN 0.548 nan 8.150 nan 0.000 0.446 43 H N -0.290 118.716 119.070 -0.106 0.000 2.326 43 H HA 0.067 4.621 4.556 -0.004 0.000 0.301 43 H C 1.737 177.088 175.328 0.038 0.000 1.081 43 H CA 1.844 57.910 56.048 0.030 0.000 1.334 43 H CB -0.216 29.585 29.762 0.066 0.000 1.385 43 H HN 0.352 nan 8.280 nan 0.000 0.504 44 L N -0.312 120.938 121.223 0.046 0.000 2.201 44 L HA -0.117 4.221 4.340 -0.003 0.000 0.212 44 L C 2.301 179.066 176.870 -0.174 0.000 1.105 44 L CA 0.656 55.472 54.840 -0.040 0.000 0.775 44 L CB -0.301 41.749 42.059 -0.014 0.000 0.913 44 L HN 0.313 nan 8.230 nan 0.000 0.440 45 L N -0.073 121.008 121.223 -0.237 0.000 2.072 45 L HA -0.158 4.180 4.340 -0.003 0.000 0.205 45 L C 2.426 179.111 176.870 -0.307 0.000 1.079 45 L CA 1.763 56.391 54.840 -0.353 0.000 0.752 45 L CB -0.386 41.412 42.059 -0.435 0.000 0.906 45 L HN 0.041 nan 8.230 nan 0.000 0.436 46 K N -1.379 118.829 120.400 -0.321 0.000 2.057 46 K HA -0.096 4.222 4.320 -0.003 0.000 0.207 46 K C -0.349 175.902 176.600 -0.581 0.000 1.049 46 K CA 1.226 57.249 56.287 -0.440 0.000 0.931 46 K CB -0.165 31.906 32.500 -0.715 0.000 0.714 46 K HN 0.188 nan 8.250 nan 0.000 0.440 47 Y N 0.190 120.375 120.300 -0.192 0.000 2.341 47 Y HA 0.298 4.846 4.550 -0.004 0.000 0.338 47 Y C -0.696 175.139 175.900 -0.109 0.000 0.965 47 Y CA -1.583 56.422 58.100 -0.159 0.000 1.108 47 Y CB 1.584 39.883 38.460 -0.268 0.000 1.180 47 Y HN -0.112 nan 8.280 nan 0.000 0.458 48 D N 1.648 122.096 120.400 0.080 0.000 2.686 48 D HA 0.183 4.821 4.640 -0.003 0.000 0.249 48 D C 0.371 176.695 176.300 0.041 0.000 1.260 48 D CA -0.193 53.828 54.000 0.034 0.000 0.910 48 D CB 2.079 42.881 40.800 0.004 0.000 1.323 48 D HN 0.601 nan 8.370 nan 0.000 0.561 49 T N 2.981 117.555 114.554 0.034 0.000 2.635 49 T HA -0.145 4.203 4.350 -0.003 0.000 0.267 49 T C 1.753 176.460 174.700 0.012 0.000 1.040 49 T CA 1.310 63.426 62.100 0.027 0.000 1.156 49 T CB 0.091 68.974 68.868 0.025 0.000 0.863 49 T HN 0.467 nan 8.240 nan 0.000 0.430 50 M N 0.230 119.827 119.600 -0.004 0.000 2.534 50 M HA 0.204 4.682 4.480 -0.003 0.000 0.263 50 M C 1.796 178.087 176.300 -0.015 0.000 1.152 50 M CA 0.857 56.145 55.300 -0.020 0.000 1.145 50 M CB -0.467 32.105 32.600 -0.045 0.000 1.333 50 M HN 0.150 nan 8.290 nan 0.000 0.477 51 Q N 0.532 120.329 119.800 -0.005 0.000 2.319 51 Q HA 0.367 4.705 4.340 -0.003 0.000 0.202 51 Q C 0.689 176.696 176.000 0.011 0.000 0.896 51 Q CA 0.462 56.266 55.803 0.001 0.000 0.942 51 Q CB 0.722 29.463 28.738 0.006 0.000 1.083 51 Q HN 0.564 nan 8.270 nan 0.000 0.510 52 G N 1.778 110.589 108.800 0.017 0.000 2.746 52 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.685 52 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.685 52 G C -0.939 173.980 174.900 0.033 0.000 1.350 52 G CA -0.886 44.228 45.100 0.023 0.000 0.837 52 G HN 0.231 nan 8.290 nan 0.000 0.564 53 R N -0.672 119.843 120.500 0.026 0.000 2.590 53 R HA 0.385 4.723 4.340 -0.003 0.000 0.274 53 R C 0.427 176.729 176.300 0.002 0.000 1.061 53 R CA -0.253 55.843 56.100 -0.007 0.000 1.081 53 R CB 0.438 30.726 30.300 -0.019 0.000 0.984 53 R HN 0.498 nan 8.270 nan 0.000 0.448 54 F N 1.738 121.595 119.950 -0.154 0.000 2.456 54 F HA -0.013 4.512 4.527 -0.003 0.000 0.358 54 F C 1.626 177.368 175.800 -0.096 0.000 1.095 54 F CA 0.339 58.278 58.000 -0.103 0.000 1.216 54 F CB 1.246 40.185 39.000 -0.102 0.000 1.125 54 F HN 0.602 nan 8.300 nan 0.000 0.549 55 T N 3.454 117.494 114.554 -0.858 0.000 2.732 55 T HA 0.127 4.475 4.350 -0.003 0.000 0.261 55 T C 1.222 175.604 174.700 -0.529 0.000 1.040 55 T CA 1.051 62.803 62.100 -0.581 0.000 1.145 55 T CB -0.935 67.668 68.868 -0.442 0.000 0.866 55 T HN 0.725 nan 8.240 nan 0.000 0.427 56 G N 0.320 108.647 108.800 -0.789 0.000 2.525 56 G HA2 0.295 4.253 3.960 -0.003 0.000 0.276 56 G HA3 0.295 4.253 3.960 -0.003 0.000 0.276 56 G C -0.587 174.344 174.900 0.052 0.000 1.388 56 G CA -0.605 44.367 45.100 -0.214 0.000 1.050 56 G HN 0.618 nan 8.290 nan 0.000 0.520 57 E N -1.134 119.136 120.200 0.116 0.000 2.223 57 E HA 0.371 4.719 4.350 -0.003 0.000 0.282 57 E C -0.965 175.755 176.600 0.200 0.000 1.046 57 E CA -0.347 56.128 56.400 0.126 0.000 0.857 57 E CB 0.926 30.678 29.700 0.086 0.000 1.055 57 E HN 0.045 nan 8.360 nan 0.000 0.409 58 V N 5.962 125.972 119.914 0.159 0.000 2.376 58 V HA 0.217 4.335 4.120 -0.003 0.000 0.287 58 V C -0.563 175.586 176.094 0.091 0.000 1.015 58 V CA -0.650 61.730 62.300 0.133 0.000 0.834 58 V CB 1.244 33.097 31.823 0.050 0.000 1.001 58 V HN 0.717 nan 8.190 nan 0.000 0.428 59 E N 4.015 124.284 120.200 0.116 0.000 2.222 59 E HA 0.663 5.012 4.350 -0.003 0.000 0.267 59 E C -1.159 175.510 176.600 0.115 0.000 0.884 59 E CA -0.971 55.483 56.400 0.091 0.000 0.764 59 E CB 2.322 32.066 29.700 0.073 0.000 1.169 59 E HN 0.253 nan 8.360 nan 0.000 0.413 60 V N 3.584 123.549 119.914 0.085 0.000 2.450 60 V HA 0.097 4.215 4.120 -0.003 0.000 0.281 60 V C 0.603 176.736 176.094 0.065 0.000 1.019 60 V CA 0.053 62.407 62.300 0.089 0.000 1.062 60 V CB 0.065 31.917 31.823 0.048 0.000 0.979 60 V HN 0.599 nan 8.190 nan 0.000 0.477 61 V N 2.065 122.015 119.914 0.061 0.000 3.204 61 V HA 0.609 4.727 4.120 -0.003 0.000 0.316 61 V C 0.961 177.054 176.094 -0.002 0.000 1.160 61 V CA -0.600 61.713 62.300 0.022 0.000 1.044 61 V CB 1.617 33.446 31.823 0.009 0.000 1.136 61 V HN 0.531 nan 8.190 nan 0.000 0.455 62 D N 1.571 121.962 120.400 -0.015 0.000 2.104 62 D HA -0.089 4.549 4.640 -0.003 0.000 0.194 62 D C 2.047 178.311 176.300 -0.059 0.000 0.994 62 D CA 2.307 56.290 54.000 -0.029 0.000 0.830 62 D CB -0.651 40.135 40.800 -0.023 0.000 0.959 62 D HN 0.897 nan 8.370 nan 0.000 0.452 63 G N -0.592 108.164 108.800 -0.074 0.000 2.450 63 G HA2 0.066 4.024 3.960 -0.003 0.000 0.220 63 G HA3 0.066 4.024 3.960 -0.003 0.000 0.220 63 G C 1.041 175.826 174.900 -0.192 0.000 1.130 63 G CA 1.605 46.627 45.100 -0.129 0.000 0.760 63 G HN 0.636 nan 8.290 nan 0.000 0.557 64 G N -0.803 107.923 108.800 -0.124 0.000 1.800 64 G HA2 0.359 4.317 3.960 -0.003 0.000 0.054 64 G HA3 0.359 4.317 3.960 -0.003 0.000 0.054 64 G C -0.385 174.564 174.900 0.083 0.000 0.844 64 G CA -0.043 45.008 45.100 -0.080 0.000 1.105 64 G HN 1.143 nan 8.290 nan 0.000 0.327 65 F N -0.251 119.621 119.950 -0.130 0.000 2.654 65 F HA 0.888 5.413 4.527 -0.004 0.000 0.308 65 F C -0.819 174.943 175.800 -0.064 0.000 1.108 65 F CA -1.447 56.493 58.000 -0.099 0.000 0.957 65 F CB 1.428 40.352 39.000 -0.126 0.000 1.309 65 F HN 0.399 nan 8.300 nan 0.000 0.446 66 R N 2.112 122.677 120.500 0.108 0.000 2.295 66 R HA 0.713 5.051 4.340 -0.003 0.000 0.324 66 R C -1.699 174.703 176.300 0.171 0.000 0.968 66 R CA -0.944 55.195 56.100 0.065 0.000 0.837 66 R CB 2.131 32.466 30.300 0.059 0.000 1.133 66 R HN 0.667 nan 8.270 nan 0.000 0.450 67 V N 4.042 124.065 119.914 0.181 0.000 2.409 67 V HA 0.171 4.289 4.120 -0.003 0.000 0.291 67 V C 0.184 176.423 176.094 0.242 0.000 1.020 67 V CA -0.913 61.557 62.300 0.285 0.000 0.848 67 V CB 1.356 33.435 31.823 0.427 0.000 0.990 67 V HN 0.947 nan 8.190 nan 0.000 0.430 68 N N 4.055 122.890 118.700 0.225 0.000 2.686 68 N HA -0.228 4.511 4.740 -0.003 0.000 0.261 68 N C 1.130 176.700 175.510 0.101 0.000 1.001 68 N CA 0.460 53.601 53.050 0.152 0.000 0.764 68 N CB -0.605 37.980 38.487 0.163 0.000 0.898 68 N HN 1.405 nan 8.380 nan 0.000 0.544 69 G N -0.526 108.323 108.800 0.083 0.000 2.180 69 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.263 69 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.263 69 G C -0.018 174.907 174.900 0.041 0.000 0.989 69 G CA 1.000 46.131 45.100 0.052 0.000 0.692 69 G HN 0.519 nan 8.290 nan 0.000 0.526 70 K N 0.067 120.501 120.400 0.056 0.000 2.292 70 K HA 0.482 4.800 4.320 -0.003 0.000 0.257 70 K C -0.264 176.335 176.600 -0.002 0.000 0.940 70 K CA -0.747 55.558 56.287 0.030 0.000 0.811 70 K CB 1.619 34.145 32.500 0.043 0.000 1.120 70 K HN 0.181 nan 8.250 nan 0.000 0.428 71 E N 1.785 121.960 120.200 -0.042 0.000 2.316 71 E HA 0.149 4.497 4.350 -0.003 0.000 0.275 71 E C -1.222 175.271 176.600 -0.180 0.000 1.029 71 E CA -0.275 56.060 56.400 -0.109 0.000 0.871 71 E CB 0.847 30.497 29.700 -0.083 0.000 1.022 71 E HN 0.156 nan 8.360 nan 0.000 0.418 72 V N 5.394 125.079 119.914 -0.382 0.000 2.409 72 V HA 0.274 4.392 4.120 -0.003 0.000 0.291 72 V C -0.191 175.589 176.094 -0.522 0.000 1.020 72 V CA -0.911 61.092 62.300 -0.496 0.000 0.848 72 V CB 1.571 32.845 31.823 -0.915 0.000 0.990 72 V HN 0.638 nan 8.190 nan 0.000 0.430 73 K N 2.761 122.988 120.400 -0.289 0.000 2.237 73 K HA 0.574 4.892 4.320 -0.003 0.000 0.270 73 K C 0.231 176.607 176.600 -0.374 0.000 1.015 73 K CA -0.091 56.012 56.287 -0.307 0.000 0.949 73 K CB 1.153 33.574 32.500 -0.132 0.000 0.976 73 K HN 0.850 nan 8.250 nan 0.000 0.472 74 S N 1.688 117.053 115.700 -0.559 0.000 2.570 74 S HA 0.719 5.187 4.470 -0.003 0.000 0.286 74 S C -0.946 173.219 174.600 -0.725 0.000 1.099 74 S CA -0.921 57.043 58.200 -0.393 0.000 0.913 74 S CB 0.767 63.894 63.200 -0.122 0.000 1.085 74 S HN 0.378 nan 8.310 nan 0.000 0.480 75 F N 0.209 120.178 119.950 0.031 0.000 2.640 75 F HA 0.743 5.268 4.527 -0.004 0.000 0.324 75 F C 0.682 176.491 175.800 0.015 0.000 1.077 75 F CA -0.975 57.028 58.000 0.006 0.000 0.965 75 F CB 2.362 41.341 39.000 -0.034 0.000 1.351 75 F HN 0.603 nan 8.300 nan 0.000 0.487 76 S N 1.062 116.872 115.700 0.182 0.000 2.128 76 S HA 0.330 4.798 4.470 -0.003 0.000 0.157 76 S C -1.353 173.293 174.600 0.077 0.000 1.650 76 S CA -0.185 58.077 58.200 0.103 0.000 1.269 76 S CB -0.326 62.910 63.200 0.060 0.000 1.227 76 S HN 0.544 nan 8.310 nan 0.000 0.405 77 E N 3.001 123.243 120.200 0.070 0.000 2.325 77 E HA 0.454 4.802 4.350 -0.003 0.000 0.248 77 E C -2.099 174.508 176.600 0.012 0.000 0.912 77 E CA -2.054 54.353 56.400 0.011 0.000 0.782 77 E CB 1.352 31.021 29.700 -0.052 0.000 1.264 77 E HN 0.190 nan 8.360 nan 0.000 0.417 78 P HA -0.031 nan 4.420 nan 0.000 0.223 78 P C -0.101 177.240 177.300 0.068 0.000 1.151 78 P CA 0.551 63.665 63.100 0.023 0.000 0.787 78 P CB 0.296 31.979 31.700 -0.029 0.000 0.788 79 D N -0.036 120.377 120.400 0.023 0.000 2.411 79 D HA 0.319 4.957 4.640 -0.003 0.000 0.225 79 D C 1.239 177.507 176.300 -0.052 0.000 1.156 79 D CA -0.418 53.600 54.000 0.030 0.000 0.874 79 D CB 0.779 41.574 40.800 -0.009 0.000 1.034 79 D HN -0.103 nan 8.370 nan 0.000 0.502 80 A N 2.961 125.743 122.820 -0.062 0.000 1.978 80 A HA -0.185 4.133 4.320 -0.003 0.000 0.220 80 A C 2.087 179.472 177.584 -0.331 0.000 1.170 80 A CA 1.823 53.664 52.037 -0.326 0.000 0.636 80 A CB -0.547 17.925 19.000 -0.880 0.000 0.810 80 A HN 0.608 nan 8.150 nan 0.000 0.448 81 S N -0.415 115.162 115.700 -0.205 0.000 2.500 81 S HA -0.082 4.386 4.470 -0.003 0.000 0.239 81 S C 1.377 175.858 174.600 -0.200 0.000 0.989 81 S CA 1.309 59.408 58.200 -0.168 0.000 0.951 81 S CB -0.252 62.897 63.200 -0.084 0.000 0.759 81 S HN 0.638 nan 8.310 nan 0.000 0.523 82 K N 0.395 120.655 120.400 -0.233 0.000 2.374 82 K HA 0.338 4.657 4.320 -0.003 0.000 0.196 82 K C -0.100 176.266 176.600 -0.391 0.000 1.023 82 K CA -0.167 55.977 56.287 -0.238 0.000 1.103 82 K CB 0.051 32.451 32.500 -0.167 0.000 0.848 82 K HN 0.394 nan 8.250 nan 0.000 0.528 83 L N 2.895 123.755 121.223 -0.606 0.000 2.417 83 L HA 0.125 4.463 4.340 -0.003 0.000 0.268 83 L C -1.767 174.543 176.870 -0.933 0.000 1.158 83 L CA -1.620 52.587 54.840 -1.055 0.000 0.819 83 L CB 0.443 41.441 42.059 -1.768 0.000 1.112 83 L HN -0.109 nan 8.230 nan 0.000 0.458 84 P HA 0.031 nan 4.420 nan 0.000 0.211 84 P C 0.358 177.639 177.300 -0.032 0.000 1.833 84 P CA -0.013 62.842 63.100 -0.408 0.000 0.938 84 P CB -0.182 31.270 31.700 -0.415 0.000 1.808 85 W N 0.649 121.865 121.300 -0.140 0.000 2.409 85 W HA -0.034 4.623 4.660 -0.005 0.000 0.299 85 W C 2.382 178.869 176.519 -0.053 0.000 1.203 85 W CA 0.087 57.382 57.345 -0.084 0.000 1.298 85 W CB -0.176 29.255 29.460 -0.049 0.000 1.127 85 W HN 0.101 nan 8.180 nan 0.000 0.528 86 K N 1.038 121.552 120.400 0.189 0.000 2.032 86 K HA -0.269 4.049 4.320 -0.003 0.000 0.209 86 K C 1.605 178.250 176.600 0.075 0.000 1.048 86 K CA 2.276 58.623 56.287 0.100 0.000 0.927 86 K CB -0.433 32.101 32.500 0.057 0.000 0.712 86 K HN -0.076 nan 8.250 nan 0.000 0.441 87 D N 0.182 120.619 120.400 0.062 0.000 2.149 87 D HA -0.152 4.487 4.640 -0.003 0.000 0.198 87 D C 1.413 177.758 176.300 0.075 0.000 0.990 87 D CA 1.116 55.149 54.000 0.054 0.000 0.839 87 D CB 0.099 40.923 40.800 0.040 0.000 0.948 87 D HN 0.267 nan 8.370 nan 0.000 0.460 88 L N -0.232 121.059 121.223 0.113 0.000 2.611 88 L HA 0.175 4.513 4.340 -0.003 0.000 0.229 88 L C 0.128 177.031 176.870 0.056 0.000 1.137 88 L CA -0.154 54.749 54.840 0.106 0.000 0.901 88 L CB -0.337 41.825 42.059 0.172 0.000 1.098 88 L HN -0.011 nan 8.230 nan 0.000 0.456 89 N N 1.033 119.763 118.700 0.050 0.000 2.716 89 N HA -0.181 4.557 4.740 -0.003 0.000 0.250 89 N C -0.020 175.477 175.510 -0.021 0.000 1.033 89 N CA 0.640 53.701 53.050 0.017 0.000 0.727 89 N CB -1.022 37.470 38.487 0.008 0.000 0.950 89 N HN 0.197 nan 8.380 nan 0.000 0.541 90 I N 1.081 121.628 120.570 -0.040 0.000 2.662 90 I HA -0.068 4.100 4.170 -0.003 0.000 0.285 90 I C 1.666 177.704 176.117 -0.133 0.000 1.161 90 I CA 0.433 61.635 61.300 -0.162 0.000 1.415 90 I CB 0.388 38.147 38.000 -0.401 0.000 1.385 90 I HN 0.087 nan 8.210 nan 0.000 0.552 91 D N 5.688 126.010 120.400 -0.129 0.000 2.120 91 D HA 0.002 4.640 4.640 -0.003 0.000 0.202 91 D C 0.428 176.653 176.300 -0.124 0.000 0.972 91 D CA 1.360 55.299 54.000 -0.102 0.000 0.837 91 D CB 0.454 41.204 40.800 -0.082 0.000 0.989 91 D HN 0.297 nan 8.370 nan 0.000 0.469 92 V N 1.180 120.991 119.914 -0.172 0.000 2.686 92 V HA 0.252 4.370 4.120 -0.003 0.000 0.306 92 V C -0.151 175.774 176.094 -0.281 0.000 1.065 92 V CA -0.929 61.266 62.300 -0.175 0.000 0.894 92 V CB 2.765 34.521 31.823 -0.112 0.000 1.004 92 V HN -0.256 nan 8.190 nan 0.000 0.424 93 V N 5.373 125.092 119.914 -0.324 0.000 2.432 93 V HA 0.342 4.460 4.120 -0.003 0.000 0.275 93 V C 0.117 176.069 176.094 -0.236 0.000 1.043 93 V CA -0.356 61.690 62.300 -0.423 0.000 0.925 93 V CB 1.548 32.984 31.823 -0.645 0.000 0.985 93 V HN 0.645 nan 8.190 nan 0.000 0.466 94 L N 4.368 125.495 121.223 -0.160 0.000 2.261 94 L HA 0.375 4.713 4.340 -0.003 0.000 0.289 94 L C 0.251 177.114 176.870 -0.011 0.000 1.059 94 L CA -0.335 54.477 54.840 -0.047 0.000 0.816 94 L CB 1.232 43.299 42.059 0.015 0.000 1.191 94 L HN 0.685 nan 8.230 nan 0.000 0.431 95 E N 3.387 123.601 120.200 0.024 0.000 2.014 95 E HA 0.169 4.517 4.350 -0.003 0.000 0.275 95 E C -0.522 176.190 176.600 0.187 0.000 0.997 95 E CA -0.354 56.105 56.400 0.099 0.000 0.804 95 E CB 0.516 30.296 29.700 0.134 0.000 1.090 95 E HN 0.534 nan 8.360 nan 0.000 0.401 96 C N 3.320 122.749 119.300 0.214 0.000 2.976 96 C HA 0.162 4.620 4.460 -0.003 0.000 0.274 96 C C 1.665 176.807 174.990 0.253 0.000 1.487 96 C CA 0.263 59.412 59.018 0.219 0.000 1.789 96 C CB -1.172 26.688 27.740 0.199 0.000 2.771 96 C HN 0.833 nan 8.230 nan 0.000 0.551 97 T N -2.433 112.317 114.554 0.327 0.000 3.014 97 T HA 0.264 4.612 4.350 -0.003 0.000 0.263 97 T C 1.848 176.802 174.700 0.424 0.000 1.078 97 T CA 1.600 63.940 62.100 0.401 0.000 1.135 97 T CB -0.129 69.053 68.868 0.523 0.000 0.895 97 T HN 1.015 nan 8.240 nan 0.000 0.480 98 G N 0.530 109.507 108.800 0.295 0.000 2.199 98 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.254 98 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.254 98 G C 0.449 175.291 174.900 -0.096 0.000 0.982 98 G CA 0.196 45.346 45.100 0.084 0.000 0.632 98 G HN 0.556 nan 8.290 nan 0.000 0.529 99 F N -0.562 119.454 119.950 0.110 0.000 2.678 99 F HA 0.491 5.020 4.527 0.003 0.000 0.305 99 F C 1.016 176.642 175.800 -0.290 0.000 1.090 99 F CA -0.083 57.870 58.000 -0.080 0.000 1.272 99 F CB 0.564 39.488 39.000 -0.127 0.000 1.060 99 F HN 0.201 nan 8.300 nan 0.000 0.576 100 Y N -0.709 119.710 120.300 0.197 0.000 2.685 100 Y HA 0.117 4.667 4.550 0.000 0.000 0.257 100 Y C 0.976 176.951 175.900 0.125 0.000 1.053 100 Y CA -0.827 57.372 58.100 0.164 0.000 1.106 100 Y CB -0.031 38.561 38.460 0.220 0.000 1.193 100 Y HN -0.116 nan 8.280 nan 0.000 0.602 101 T N -2.493 112.151 114.554 0.151 0.000 4.099 101 T HA 0.314 4.662 4.350 -0.003 0.000 0.223 101 T C -0.473 174.280 174.700 0.088 0.000 0.968 101 T CA -0.070 62.098 62.100 0.113 0.000 0.966 101 T CB -0.346 68.552 68.868 0.050 0.000 1.328 101 T HN 0.300 nan 8.240 nan 0.000 0.783 102 D N -0.286 120.187 120.400 0.121 0.000 2.836 102 D HA 0.261 4.899 4.640 -0.003 0.000 0.215 102 D C 0.727 177.098 176.300 0.119 0.000 1.255 102 D CA -0.731 53.326 54.000 0.094 0.000 0.822 102 D CB 1.754 42.597 40.800 0.071 0.000 1.656 102 D HN 0.037 nan 8.370 nan 0.000 0.511 103 K N 1.993 122.450 120.400 0.095 0.000 2.020 103 K HA -0.179 4.139 4.320 -0.003 0.000 0.212 103 K C 0.889 177.548 176.600 0.098 0.000 1.050 103 K CA 2.108 58.452 56.287 0.095 0.000 0.929 103 K CB -0.066 32.478 32.500 0.072 0.000 0.714 103 K HN 0.430 nan 8.250 nan 0.000 0.443 104 D N 0.131 120.580 120.400 0.082 0.000 2.144 104 D HA -0.129 4.510 4.640 -0.003 0.000 0.199 104 D C 1.715 178.075 176.300 0.100 0.000 0.984 104 D CA 1.046 55.091 54.000 0.076 0.000 0.834 104 D CB -0.030 40.803 40.800 0.056 0.000 0.955 104 D HN 0.316 nan 8.370 nan 0.000 0.465 105 K N 0.319 120.795 120.400 0.128 0.000 2.167 105 K HA 0.053 4.372 4.320 -0.003 0.000 0.203 105 K C 1.863 178.639 176.600 0.293 0.000 1.052 105 K CA 0.678 57.078 56.287 0.189 0.000 0.956 105 K CB 0.134 32.726 32.500 0.152 0.000 0.735 105 K HN -0.020 nan 8.250 nan 0.000 0.451 106 A N 0.655 123.627 122.820 0.255 0.000 2.119 106 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 106 A C 1.861 179.539 177.584 0.157 0.000 1.153 106 A CA 1.011 53.194 52.037 0.244 0.000 0.692 106 A CB -0.279 18.873 19.000 0.254 0.000 0.799 106 A HN 0.299 nan 8.150 nan 0.000 0.458 107 Q N 0.271 120.143 119.800 0.121 0.000 2.291 107 Q HA -0.026 4.312 4.340 -0.003 0.000 0.206 107 Q C 1.822 177.855 176.000 0.055 0.000 0.976 107 Q CA 1.605 57.463 55.803 0.091 0.000 0.875 107 Q CB -0.656 28.128 28.738 0.075 0.000 0.927 107 Q HN 0.568 nan 8.270 nan 0.000 0.450 108 A N -0.112 122.709 122.820 0.001 0.000 1.978 108 A HA -0.239 4.079 4.320 -0.003 0.000 0.220 108 A C 1.714 179.230 177.584 -0.113 0.000 1.170 108 A CA 1.713 53.700 52.037 -0.083 0.000 0.636 108 A CB -0.895 18.033 19.000 -0.121 0.000 0.810 108 A HN 0.582 nan 8.150 nan 0.000 0.448 109 H N -0.332 118.768 119.070 0.051 0.000 2.389 109 H HA -0.062 4.492 4.556 -0.004 0.000 0.299 109 H C 2.096 177.541 175.328 0.194 0.000 1.081 109 H CA 1.541 57.700 56.048 0.185 0.000 1.345 109 H CB -0.215 29.661 29.762 0.191 0.000 1.393 109 H HN 0.410 nan 8.280 nan 0.000 0.520 110 I N 1.187 121.886 120.570 0.215 0.000 2.286 110 I HA -0.166 4.002 4.170 -0.003 0.000 0.245 110 I C 2.121 178.301 176.117 0.105 0.000 1.104 110 I CA 0.863 62.247 61.300 0.141 0.000 1.397 110 I CB -1.042 37.016 38.000 0.097 0.000 1.072 110 I HN 0.251 nan 8.210 nan 0.000 0.417 111 E N 1.662 121.905 120.200 0.073 0.000 2.097 111 E HA -0.195 4.153 4.350 -0.003 0.000 0.196 111 E C 2.205 178.826 176.600 0.036 0.000 1.000 111 E CA 1.524 57.948 56.400 0.040 0.000 0.804 111 E CB -0.232 29.476 29.700 0.013 0.000 0.740 111 E HN 0.506 nan 8.360 nan 0.000 0.454 112 A N 0.218 123.067 122.820 0.047 0.000 2.168 112 A HA 0.152 4.471 4.320 -0.003 0.000 0.215 112 A C 1.840 179.489 177.584 0.108 0.000 1.152 112 A CA 1.159 53.201 52.037 0.007 0.000 0.716 112 A CB -0.119 18.796 19.000 -0.141 0.000 0.794 112 A HN 0.400 nan 8.150 nan 0.000 0.465 113 G N -2.880 106.022 108.800 0.170 0.000 2.198 113 G HA2 0.244 4.202 3.960 -0.003 0.000 0.156 113 G HA3 0.244 4.202 3.960 -0.003 0.000 0.156 113 G C 0.294 175.290 174.900 0.160 0.000 1.012 113 G CA 0.033 45.222 45.100 0.149 0.000 0.692 113 G HN 1.359 nan 8.290 nan 0.000 0.492 114 A N 0.243 123.187 122.820 0.206 0.000 2.407 114 A HA 0.713 5.031 4.320 -0.003 0.000 0.248 114 A C 1.276 178.879 177.584 0.031 0.000 1.082 114 A CA 0.897 52.962 52.037 0.046 0.000 0.785 114 A CB 0.451 19.415 19.000 -0.061 0.000 1.020 114 A HN 0.306 nan 8.150 nan 0.000 0.489 115 K N 0.361 120.751 120.400 -0.016 0.000 2.116 115 K HA 0.006 4.324 4.320 -0.003 0.000 0.203 115 K C 0.076 176.676 176.600 -0.000 0.000 1.052 115 K CA 1.183 57.467 56.287 -0.005 0.000 0.952 115 K CB -0.019 32.470 32.500 -0.019 0.000 0.729 115 K HN 0.688 nan 8.250 nan 0.000 0.446 116 K N 0.055 120.441 120.400 -0.022 0.000 2.533 116 K HA 0.454 4.772 4.320 -0.003 0.000 0.272 116 K C -1.415 175.167 176.600 -0.031 0.000 0.985 116 K CA -0.813 55.469 56.287 -0.008 0.000 0.876 116 K CB 2.830 35.324 32.500 -0.010 0.000 1.452 116 K HN -0.282 nan 8.250 nan 0.000 0.439 117 V N 1.689 121.604 119.914 0.002 0.000 2.709 117 V HA 0.452 4.570 4.120 -0.003 0.000 0.308 117 V C -1.415 174.690 176.094 0.019 0.000 1.062 117 V CA -0.944 61.350 62.300 -0.011 0.000 0.901 117 V CB 1.882 33.746 31.823 0.068 0.000 1.003 117 V HN 0.608 nan 8.190 nan 0.000 0.425 118 L N 5.775 127.003 121.223 0.008 0.000 2.349 118 L HA 0.691 5.029 4.340 -0.003 0.000 0.278 118 L C -0.739 176.176 176.870 0.076 0.000 0.996 118 L CA 0.129 54.997 54.840 0.048 0.000 0.825 118 L CB 1.273 43.353 42.059 0.035 0.000 1.243 118 L HN 0.565 nan 8.230 nan 0.000 0.412 119 I N 3.388 124.027 120.570 0.114 0.000 2.440 119 I HA 0.307 4.475 4.170 -0.003 0.000 0.294 119 I C 0.778 177.006 176.117 0.184 0.000 0.995 119 I CA -0.371 61.019 61.300 0.150 0.000 1.306 119 I CB 1.861 39.956 38.000 0.158 0.000 1.407 119 I HN 0.800 nan 8.210 nan 0.000 0.501 120 S N 4.330 120.156 115.700 0.211 0.000 2.699 120 S HA 0.680 5.148 4.470 -0.003 0.000 0.251 120 S C -0.018 174.722 174.600 0.234 0.000 1.179 120 S CA -0.278 58.109 58.200 0.311 0.000 1.200 120 S CB -0.301 63.076 63.200 0.295 0.000 0.848 120 S HN 0.809 nan 8.310 nan 0.000 0.472 121 A N 0.704 123.637 122.820 0.188 0.000 2.522 121 A HA 0.699 5.017 4.320 -0.003 0.000 0.291 121 A C -3.377 174.259 177.584 0.086 0.000 1.039 121 A CA -1.363 50.713 52.037 0.066 0.000 0.643 121 A CB -0.102 18.918 19.000 0.034 0.000 1.310 121 A HN 0.289 nan 8.150 nan 0.000 0.436 122 P HA 0.458 nan 4.420 nan 0.000 0.269 122 P C -0.452 176.879 177.300 0.051 0.000 1.215 122 P CA 0.526 63.655 63.100 0.049 0.000 0.780 122 P CB 0.880 32.593 31.700 0.022 0.000 0.898 123 A N 0.829 123.682 122.820 0.055 0.000 2.520 123 A HA 0.642 4.960 4.320 -0.003 0.000 0.298 123 A C -0.275 177.338 177.584 0.049 0.000 1.051 123 A CA -0.458 51.615 52.037 0.061 0.000 0.690 123 A CB 0.770 19.822 19.000 0.087 0.000 1.281 123 A HN 0.520 nan 8.150 nan 0.000 0.402 124 T N -0.259 114.321 114.554 0.043 0.000 2.874 124 T HA 0.791 5.139 4.350 -0.003 0.000 0.281 124 T C 0.724 175.450 174.700 0.044 0.000 0.994 124 T CA 0.314 62.435 62.100 0.036 0.000 1.015 124 T CB 1.268 70.151 68.868 0.025 0.000 1.028 124 T HN 2.673 nan 8.240 nan 0.000 0.523 125 G N 0.749 109.572 108.800 0.037 0.000 2.498 125 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.651 125 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.651 125 G C -0.828 174.095 174.900 0.039 0.000 1.284 125 G CA -0.394 44.729 45.100 0.039 0.000 0.950 125 G HN 0.955 nan 8.290 nan 0.000 0.511 126 D N 0.622 121.045 120.400 0.038 0.000 2.600 126 D HA 0.463 5.101 4.640 -0.003 0.000 0.226 126 D C 0.430 176.755 176.300 0.041 0.000 1.119 126 D CA 0.326 54.347 54.000 0.036 0.000 1.051 126 D CB -0.730 40.089 40.800 0.032 0.000 1.106 126 D HN 0.867 nan 8.370 nan 0.000 0.491 127 L N -0.991 120.259 121.223 0.044 0.000 2.403 127 L HA 0.640 4.978 4.340 -0.003 0.000 0.253 127 L C -0.565 176.335 176.870 0.049 0.000 1.045 127 L CA -1.190 53.681 54.840 0.051 0.000 0.845 127 L CB 0.921 43.018 42.059 0.062 0.000 1.447 127 L HN -0.274 nan 8.230 nan 0.000 0.411 128 K N -0.138 120.294 120.400 0.054 0.000 2.143 128 K HA 0.674 4.992 4.320 -0.003 0.000 0.272 128 K C -0.781 175.856 176.600 0.063 0.000 1.001 128 K CA -0.565 55.754 56.287 0.053 0.000 0.915 128 K CB 1.379 33.912 32.500 0.054 0.000 1.047 128 K HN 0.694 nan 8.250 nan 0.000 0.458 129 T N 3.515 118.103 114.554 0.057 0.000 2.756 129 T HA 0.377 4.725 4.350 -0.003 0.000 0.290 129 T C -0.346 174.392 174.700 0.064 0.000 0.985 129 T CA -0.593 61.547 62.100 0.066 0.000 0.955 129 T CB 0.312 69.213 68.868 0.056 0.000 0.930 129 T HN 0.253 nan 8.240 nan 0.000 0.451 130 I N 4.119 124.739 120.570 0.084 0.000 2.389 130 I HA 0.382 4.550 4.170 -0.003 0.000 0.288 130 I C -0.230 175.944 176.117 0.096 0.000 0.999 130 I CA -0.975 60.377 61.300 0.087 0.000 1.129 130 I CB 1.652 39.721 38.000 0.115 0.000 1.288 130 I HN 0.291 nan 8.210 nan 0.000 0.444 131 V N 7.089 127.047 119.914 0.073 0.000 2.328 131 V HA 0.265 4.383 4.120 -0.003 0.000 0.278 131 V C 0.016 176.168 176.094 0.095 0.000 1.021 131 V CA -0.768 61.580 62.300 0.081 0.000 0.838 131 V CB 1.320 33.170 31.823 0.045 0.000 0.999 131 V HN 0.493 nan 8.190 nan 0.000 0.447 132 F N 5.274 125.217 119.950 -0.012 0.000 2.608 132 F HA 0.072 4.597 4.527 -0.004 0.000 0.380 132 F C 1.362 177.187 175.800 0.041 0.000 1.083 132 F CA 1.350 59.317 58.000 -0.055 0.000 1.266 132 F CB -0.185 38.706 39.000 -0.182 0.000 1.076 132 F HN 0.827 nan 8.300 nan 0.000 0.574 133 N N 1.830 120.361 118.700 -0.281 0.000 2.948 133 N HA -0.231 4.507 4.740 -0.003 0.000 0.239 133 N C 0.516 175.979 175.510 -0.079 0.000 0.954 133 N CA 1.031 54.007 53.050 -0.122 0.000 0.941 133 N CB -0.862 37.652 38.487 0.045 0.000 1.101 133 N HN 0.687 nan 8.380 nan 0.000 0.579 134 T N -0.863 113.643 114.554 -0.080 0.000 3.085 134 T HA 0.084 4.432 4.350 -0.003 0.000 0.241 134 T C 0.952 175.571 174.700 -0.135 0.000 0.988 134 T CA 0.907 62.946 62.100 -0.102 0.000 1.117 134 T CB 0.140 68.960 68.868 -0.080 0.000 0.978 134 T HN 0.445 nan 8.240 nan 0.000 0.454 135 N N 1.254 119.879 118.700 -0.124 0.000 2.390 135 N HA -0.012 4.727 4.740 -0.003 0.000 0.259 135 N C 0.881 176.290 175.510 -0.168 0.000 1.395 135 N CA -0.208 52.752 53.050 -0.150 0.000 0.852 135 N CB -0.666 37.775 38.487 -0.076 0.000 1.371 135 N HN 0.556 nan 8.380 nan 0.000 0.491 136 H N -0.502 118.398 119.070 -0.285 0.000 2.462 136 H HA 0.034 4.588 4.556 -0.004 0.000 0.292 136 H C 1.020 176.193 175.328 -0.259 0.000 1.049 136 H CA 0.754 56.618 56.048 -0.306 0.000 1.334 136 H CB 0.052 29.465 29.762 -0.582 0.000 1.404 136 H HN 0.224 nan 8.280 nan 0.000 0.544 137 Q N 1.004 120.361 119.800 -0.739 0.000 2.368 137 Q HA -0.121 4.217 4.340 -0.003 0.000 0.210 137 Q C 1.688 177.635 176.000 -0.089 0.000 0.982 137 Q CA 1.360 56.950 55.803 -0.354 0.000 0.884 137 Q CB 0.084 28.586 28.738 -0.393 0.000 0.933 137 Q HN 0.670 nan 8.270 nan 0.000 0.460 138 E N -0.623 119.532 120.200 -0.076 0.000 2.427 138 E HA -0.032 4.316 4.350 -0.003 0.000 0.196 138 E C -0.351 176.275 176.600 0.043 0.000 1.028 138 E CA -0.073 56.318 56.400 -0.016 0.000 0.864 138 E CB 0.166 29.851 29.700 -0.024 0.000 0.813 138 E HN 0.333 nan 8.360 nan 0.000 0.514 139 L N 1.962 123.247 121.223 0.104 0.000 2.380 139 L HA 0.045 4.383 4.340 -0.003 0.000 0.273 139 L C 0.475 177.419 176.870 0.123 0.000 1.138 139 L CA -0.139 54.787 54.840 0.143 0.000 0.832 139 L CB 0.473 42.675 42.059 0.237 0.000 1.124 139 L HN 0.071 nan 8.230 nan 0.000 0.454 140 D N 0.285 120.727 120.400 0.070 0.000 2.582 140 D HA 0.179 4.817 4.640 -0.003 0.000 0.246 140 D C 1.026 177.335 176.300 0.014 0.000 1.334 140 D CA 0.280 54.302 54.000 0.037 0.000 0.805 140 D CB 0.836 41.653 40.800 0.027 0.000 1.087 140 D HN 0.682 nan 8.370 nan 0.000 0.499 141 G N 0.887 109.694 108.800 0.011 0.000 2.304 141 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.252 141 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.252 141 G C 1.211 176.115 174.900 0.006 0.000 1.014 141 G CA 0.791 45.889 45.100 -0.004 0.000 0.619 141 G HN 0.893 nan 8.290 nan 0.000 0.525 142 S N 0.246 115.955 115.700 0.015 0.000 2.593 142 S HA 0.375 4.843 4.470 -0.003 0.000 0.217 142 S C 0.511 175.125 174.600 0.024 0.000 0.966 142 S CA 0.906 59.116 58.200 0.017 0.000 0.914 142 S CB 0.268 63.478 63.200 0.016 0.000 0.776 142 S HN 0.521 nan 8.310 nan 0.000 0.523 143 E N 2.080 122.298 120.200 0.031 0.000 2.316 143 E HA 0.295 4.644 4.350 -0.003 0.000 0.275 143 E C 1.150 177.772 176.600 0.036 0.000 1.029 143 E CA 0.291 56.715 56.400 0.039 0.000 0.871 143 E CB 1.274 31.004 29.700 0.051 0.000 1.022 143 E HN 0.472 nan 8.360 nan 0.000 0.418 144 T N -1.315 113.263 114.554 0.040 0.000 3.039 144 T HA 0.147 4.495 4.350 -0.003 0.000 0.250 144 T C 0.614 175.345 174.700 0.052 0.000 1.052 144 T CA -0.148 61.976 62.100 0.041 0.000 1.125 144 T CB 0.329 69.223 68.868 0.044 0.000 0.908 144 T HN 0.159 nan 8.240 nan 0.000 0.473 145 V N 1.971 121.922 119.914 0.062 0.000 2.487 145 V HA 0.716 4.835 4.120 -0.003 0.000 0.298 145 V C -0.836 175.302 176.094 0.075 0.000 1.028 145 V CA -0.881 61.464 62.300 0.076 0.000 0.860 145 V CB 1.916 33.793 31.823 0.091 0.000 0.991 145 V HN 0.237 nan 8.190 nan 0.000 0.427 146 V N 2.736 122.698 119.914 0.080 0.000 2.841 146 V HA 0.602 4.720 4.120 -0.003 0.000 0.310 146 V C -0.155 175.997 176.094 0.096 0.000 1.090 146 V CA -0.515 61.835 62.300 0.084 0.000 0.930 146 V CB 2.418 34.293 31.823 0.086 0.000 1.014 146 V HN 0.881 nan 8.190 nan 0.000 0.425 147 S N 2.114 117.874 115.700 0.100 0.000 2.489 147 S HA 0.561 5.029 4.470 -0.003 0.000 0.291 147 S C 0.951 175.630 174.600 0.131 0.000 1.151 147 S CA 0.196 58.466 58.200 0.117 0.000 1.082 147 S CB 1.440 64.703 63.200 0.105 0.000 1.019 147 S HN 1.163 nan 8.310 nan 0.000 0.492 148 G N 2.583 111.484 108.800 0.169 0.000 3.327 148 G HA2 0.511 4.469 3.960 -0.003 0.000 0.240 148 G HA3 0.511 4.469 3.960 -0.003 0.000 0.240 148 G C 0.777 175.842 174.900 0.274 0.000 1.222 148 G CA 0.332 45.539 45.100 0.178 0.000 0.871 148 G HN 1.631 nan 8.290 nan 0.000 0.525 149 A N -0.492 122.462 122.820 0.223 0.000 6.225 149 A HA 0.094 4.413 4.320 -0.003 0.000 0.246 149 A C 0.805 178.526 177.584 0.228 0.000 2.218 149 A CA 0.668 52.822 52.037 0.194 0.000 0.703 149 A CB -1.602 17.497 19.000 0.164 0.000 0.991 149 A HN 1.977 nan 8.150 nan 0.000 0.360 150 S N -1.010 114.768 115.700 0.130 0.000 2.664 150 S HA 0.689 5.157 4.470 -0.003 0.000 0.304 150 S C 1.307 175.929 174.600 0.036 0.000 1.099 150 S CA 0.605 58.777 58.200 -0.046 0.000 1.003 150 S CB 1.582 64.762 63.200 -0.034 0.000 1.092 150 S HN 2.429 nan 8.310 nan 0.000 0.525 151 S N 1.291 116.931 115.700 -0.101 0.000 2.365 151 S HA -0.194 4.274 4.470 -0.003 0.000 0.225 151 S C 1.688 176.251 174.600 -0.061 0.000 1.039 151 S CA 1.996 60.309 58.200 0.189 0.000 1.033 151 S CB -1.856 61.561 63.200 0.362 0.000 0.887 151 S HN 0.813 nan 8.310 nan 0.000 0.447 152 T N 1.987 116.508 114.554 -0.055 0.000 2.737 152 T HA -0.057 4.291 4.350 -0.003 0.000 0.265 152 T C 2.068 176.641 174.700 -0.211 0.000 1.038 152 T CA 1.834 63.776 62.100 -0.263 0.000 1.144 152 T CB -1.059 67.832 68.868 0.037 0.000 0.866 152 T HN 0.600 nan 8.240 nan 0.000 0.434 153 T N 2.578 117.091 114.554 -0.069 0.000 2.788 153 T HA -0.100 4.248 4.350 -0.003 0.000 0.268 153 T C 1.968 176.649 174.700 -0.032 0.000 1.044 153 T CA 0.883 62.964 62.100 -0.033 0.000 1.139 153 T CB -0.349 68.530 68.868 0.019 0.000 0.867 153 T HN 0.386 nan 8.240 nan 0.000 0.454 154 N N 1.212 119.918 118.700 0.009 0.000 2.244 154 N HA -0.089 4.649 4.740 -0.003 0.000 0.183 154 N C 2.215 177.701 175.510 -0.040 0.000 1.016 154 N CA 1.526 54.598 53.050 0.036 0.000 0.866 154 N CB -0.167 38.411 38.487 0.151 0.000 0.980 154 N HN 0.534 nan 8.380 nan 0.000 0.430 155 S N 0.396 115.966 115.700 -0.217 0.000 2.436 155 S HA -0.036 4.432 4.470 -0.003 0.000 0.228 155 S C 1.893 176.433 174.600 -0.099 0.000 1.014 155 S CA 0.297 58.361 58.200 -0.228 0.000 0.950 155 S CB -0.121 62.619 63.200 -0.767 0.000 0.784 155 S HN 0.190 nan 8.310 nan 0.000 0.504 156 L N 1.496 122.645 121.223 -0.123 0.000 2.221 156 L HA 0.506 4.844 4.340 -0.003 0.000 0.202 156 L C 2.579 179.399 176.870 -0.085 0.000 1.074 156 L CA 1.254 56.051 54.840 -0.073 0.000 0.795 156 L CB -1.145 40.873 42.059 -0.067 0.000 0.960 156 L HN 0.267 nan 8.230 nan 0.000 0.458 157 A N 1.346 124.110 122.820 -0.093 0.000 1.873 157 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 157 A C -0.069 177.397 177.584 -0.198 0.000 1.193 157 A CA 2.211 54.183 52.037 -0.108 0.000 0.629 157 A CB -2.284 16.671 19.000 -0.075 0.000 0.826 157 A HN 0.505 nan 8.150 nan 0.000 0.447 158 P HA -0.057 nan 4.420 nan 0.000 0.221 158 P C 1.547 178.432 177.300 -0.691 0.000 1.150 158 P CA 1.276 64.003 63.100 -0.622 0.000 0.800 158 P CB -0.182 30.875 31.700 -1.072 0.000 0.787 159 V N 1.090 120.731 119.914 -0.456 0.000 2.307 159 V HA -0.178 3.940 4.120 -0.003 0.000 0.245 159 V C 2.859 178.908 176.094 -0.074 0.000 1.045 159 V CA 2.244 64.460 62.300 -0.141 0.000 1.024 159 V CB -1.696 30.202 31.823 0.124 0.000 0.651 159 V HN 0.093 nan 8.190 nan 0.000 0.449 160 A N 0.160 122.936 122.820 -0.073 0.000 1.933 160 A HA -0.259 4.059 4.320 -0.003 0.000 0.218 160 A C 2.308 179.867 177.584 -0.041 0.000 1.175 160 A CA 2.181 54.195 52.037 -0.038 0.000 0.628 160 A CB -0.478 18.498 19.000 -0.039 0.000 0.814 160 A HN 0.583 nan 8.150 nan 0.000 0.444 161 K N -0.340 120.008 120.400 -0.086 0.000 2.057 161 K HA -0.079 4.239 4.320 -0.003 0.000 0.207 161 K C 1.677 178.254 176.600 -0.039 0.000 1.049 161 K CA 1.671 57.913 56.287 -0.073 0.000 0.931 161 K CB -0.278 32.155 32.500 -0.112 0.000 0.714 161 K HN 0.170 nan 8.250 nan 0.000 0.440 162 V N 1.587 121.475 119.914 -0.044 0.000 2.358 162 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 162 V C 2.309 178.493 176.094 0.149 0.000 1.047 162 V CA 1.469 63.788 62.300 0.031 0.000 1.035 162 V CB -0.323 31.524 31.823 0.041 0.000 0.658 162 V HN 0.327 nan 8.190 nan 0.000 0.452 163 L N 0.262 121.569 121.223 0.140 0.000 2.042 163 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 163 L C 2.414 179.434 176.870 0.249 0.000 1.076 163 L CA 2.256 57.231 54.840 0.224 0.000 0.749 163 L CB -0.651 41.444 42.059 0.060 0.000 0.893 163 L HN 0.443 nan 8.230 nan 0.000 0.432 164 N N -0.289 118.479 118.700 0.112 0.000 2.135 164 N HA -0.186 4.552 4.740 -0.003 0.000 0.186 164 N C 1.521 177.059 175.510 0.045 0.000 1.027 164 N CA 1.427 54.521 53.050 0.073 0.000 0.849 164 N CB 0.008 38.510 38.487 0.026 0.000 1.002 164 N HN 0.144 nan 8.380 nan 0.000 0.425 165 D N -0.004 120.406 120.400 0.015 0.000 2.117 165 D HA -0.112 4.526 4.640 -0.003 0.000 0.197 165 D C 0.856 177.106 176.300 -0.083 0.000 0.987 165 D CA 1.078 55.059 54.000 -0.031 0.000 0.829 165 D CB -0.256 40.519 40.800 -0.042 0.000 0.961 165 D HN 0.375 nan 8.370 nan 0.000 0.460 166 D N -1.591 118.739 120.400 -0.117 0.000 2.327 166 D HA 0.054 4.692 4.640 -0.003 0.000 0.205 166 D C 1.058 176.902 176.300 -0.761 0.000 0.989 166 D CA 0.335 54.070 54.000 -0.441 0.000 0.873 166 D CB 0.162 40.619 40.800 -0.572 0.000 0.955 166 D HN 0.256 nan 8.370 nan 0.000 0.515 167 F N -0.597 119.344 119.950 -0.015 0.000 2.831 167 F HA 0.333 4.858 4.527 -0.003 0.000 0.334 167 F C 0.920 176.715 175.800 -0.008 0.000 1.071 167 F CA -0.064 57.931 58.000 -0.009 0.000 1.172 167 F CB 0.871 39.869 39.000 -0.004 0.000 1.054 167 F HN -0.144 nan 8.300 nan 0.000 0.572 168 G N 2.665 111.548 108.800 0.137 0.000 3.316 168 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.445 168 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.445 168 G C -0.907 174.046 174.900 0.088 0.000 1.002 168 G CA -0.732 44.417 45.100 0.082 0.000 0.818 168 G HN 0.208 nan 8.290 nan 0.000 0.404 169 L N 4.227 125.490 121.223 0.065 0.000 2.385 169 L HA 0.520 4.858 4.340 -0.003 0.000 0.281 169 L C 1.354 178.241 176.870 0.029 0.000 1.106 169 L CA 0.142 55.010 54.840 0.047 0.000 0.856 169 L CB 1.292 43.371 42.059 0.034 0.000 1.186 169 L HN 0.395 nan 8.230 nan 0.000 0.453 170 V N 4.184 124.113 119.914 0.025 0.000 2.302 170 V HA 0.058 4.176 4.120 -0.003 0.000 0.243 170 V C 0.645 176.744 176.094 0.009 0.000 1.036 170 V CA 1.496 63.805 62.300 0.016 0.000 1.020 170 V CB -0.684 31.148 31.823 0.015 0.000 0.657 170 V HN 0.973 nan 8.190 nan 0.000 0.453 171 E N -1.690 118.514 120.200 0.007 0.000 2.398 171 E HA 0.520 4.868 4.350 -0.003 0.000 0.280 171 E C -0.740 175.859 176.600 -0.001 0.000 1.122 171 E CA -0.318 56.083 56.400 0.002 0.000 0.873 171 E CB 1.226 30.926 29.700 0.001 0.000 1.294 171 E HN 0.275 nan 8.360 nan 0.000 0.435 172 G N 0.485 109.283 108.800 -0.003 0.000 2.632 172 G HA2 0.535 4.493 3.960 -0.003 0.000 0.292 172 G HA3 0.535 4.493 3.960 -0.003 0.000 0.292 172 G C -1.701 173.195 174.900 -0.006 0.000 1.465 172 G CA -0.879 44.217 45.100 -0.006 0.000 0.824 172 G HN 0.381 nan 8.290 nan 0.000 0.509 173 L N 0.893 122.112 121.223 -0.008 0.000 2.370 173 L HA 0.763 5.101 4.340 -0.003 0.000 0.266 173 L C -0.056 176.808 176.870 -0.009 0.000 1.002 173 L CA -0.904 53.932 54.840 -0.008 0.000 0.818 173 L CB 2.536 44.590 42.059 -0.008 0.000 1.325 173 L HN 0.631 nan 8.230 nan 0.000 0.418 174 M N 1.195 120.791 119.600 -0.006 0.000 2.465 174 M HA 0.566 5.044 4.480 -0.003 0.000 0.316 174 M C -1.387 174.912 176.300 -0.002 0.000 1.121 174 M CA -0.070 55.228 55.300 -0.005 0.000 0.934 174 M CB 2.268 34.868 32.600 -0.001 0.000 1.692 174 M HN 0.520 nan 8.290 nan 0.000 0.444 175 T N 2.228 116.779 114.554 -0.003 0.000 2.824 175 T HA 0.393 4.741 4.350 -0.003 0.000 0.282 175 T C -0.885 173.828 174.700 0.022 0.000 0.993 175 T CA -0.394 61.709 62.100 0.006 0.000 0.967 175 T CB 1.586 70.450 68.868 -0.006 0.000 0.960 175 T HN 0.713 nan 8.240 nan 0.000 0.441 176 T N 3.584 118.175 114.554 0.063 0.000 2.771 176 T HA 0.592 4.940 4.350 -0.003 0.000 0.281 176 T C -0.203 174.563 174.700 0.109 0.000 0.982 176 T CA -0.663 61.509 62.100 0.121 0.000 0.978 176 T CB -0.054 68.963 68.868 0.249 0.000 0.930 176 T HN 0.447 nan 8.240 nan 0.000 0.447 177 I N 6.467 127.073 120.570 0.059 0.000 2.291 177 I HA 0.278 4.446 4.170 -0.003 0.000 0.292 177 I C 0.370 176.527 176.117 0.067 0.000 1.064 177 I CA -0.538 60.792 61.300 0.050 0.000 1.269 177 I CB 0.230 38.228 38.000 -0.003 0.000 1.418 177 I HN 0.539 nan 8.210 nan 0.000 0.485 178 H N 6.193 125.267 119.070 0.006 0.000 2.495 178 H HA 0.581 5.138 4.556 0.002 0.000 0.348 178 H C -0.521 174.806 175.328 -0.002 0.000 1.113 178 H CA -0.780 55.259 56.048 -0.015 0.000 1.195 178 H CB 1.948 31.734 29.762 0.039 0.000 1.521 178 H HN 0.657 nan 8.280 nan 0.000 0.509 179 A N 4.292 127.099 122.820 -0.022 0.000 2.507 179 A HA 0.128 4.446 4.320 -0.003 0.000 0.235 179 A C -0.478 177.240 177.584 0.224 0.000 1.070 179 A CA -0.116 51.935 52.037 0.023 0.000 0.768 179 A CB -0.481 18.408 19.000 -0.184 0.000 1.011 179 A HN 0.681 nan 8.150 nan 0.000 0.502 180 Y N 0.520 120.890 120.300 0.117 0.000 2.336 180 Y HA 0.540 5.087 4.550 -0.005 0.000 0.331 180 Y C 0.668 176.630 175.900 0.102 0.000 1.211 180 Y CA -0.290 57.869 58.100 0.098 0.000 1.346 180 Y CB 0.165 38.658 38.460 0.055 0.000 1.271 180 Y HN 0.753 nan 8.280 nan 0.000 0.538 181 T N -1.204 113.495 114.554 0.241 0.000 2.883 181 T HA 0.532 4.880 4.350 -0.003 0.000 0.284 181 T C 1.068 175.878 174.700 0.183 0.000 1.041 181 T CA -0.559 61.632 62.100 0.151 0.000 1.007 181 T CB 1.191 70.122 68.868 0.105 0.000 1.220 181 T HN 0.871 nan 8.240 nan 0.000 0.552 182 G N 0.158 109.038 108.800 0.133 0.000 2.534 182 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.217 182 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.217 182 G C 0.973 175.952 174.900 0.133 0.000 1.128 182 G CA 0.674 45.856 45.100 0.136 0.000 0.784 182 G HN 0.921 nan 8.290 nan 0.000 0.542 183 D N 0.026 120.502 120.400 0.126 0.000 2.363 183 D HA -0.027 4.611 4.640 -0.003 0.000 0.226 183 D C 0.763 177.189 176.300 0.211 0.000 1.020 183 D CA 0.172 54.263 54.000 0.151 0.000 0.892 183 D CB 0.061 40.935 40.800 0.124 0.000 0.900 183 D HN 0.317 nan 8.370 nan 0.000 0.531 184 Q N 0.406 120.301 119.800 0.159 0.000 2.227 184 Q HA 0.277 4.615 4.340 -0.003 0.000 0.245 184 Q C -0.319 175.755 176.000 0.123 0.000 0.926 184 Q CA -0.790 55.091 55.803 0.131 0.000 0.895 184 Q CB 1.115 29.908 28.738 0.090 0.000 1.230 184 Q HN -0.037 nan 8.270 nan 0.000 0.450 185 N N 0.336 119.100 118.700 0.105 0.000 2.530 185 N HA 0.083 4.821 4.740 -0.003 0.000 0.277 185 N C 0.454 175.973 175.510 0.016 0.000 1.168 185 N CA 0.093 53.187 53.050 0.074 0.000 0.979 185 N CB 1.221 39.756 38.487 0.079 0.000 1.141 185 N HN 0.530 nan 8.380 nan 0.000 0.459 186 T N 0.547 115.108 114.554 0.012 0.000 2.737 186 T HA -0.066 4.282 4.350 -0.003 0.000 0.265 186 T C 0.533 175.210 174.700 -0.038 0.000 1.038 186 T CA 1.244 63.330 62.100 -0.023 0.000 1.144 186 T CB 0.078 68.946 68.868 -0.000 0.000 0.866 186 T HN 0.388 nan 8.240 nan 0.000 0.434 187 Q N 1.347 121.139 119.800 -0.014 0.000 2.345 187 Q HA 0.300 4.639 4.340 -0.003 0.000 0.268 187 Q C -1.172 174.827 176.000 -0.003 0.000 1.054 187 Q CA -0.703 55.091 55.803 -0.015 0.000 0.835 187 Q CB 1.337 30.071 28.738 -0.008 0.000 1.339 187 Q HN 0.228 nan 8.270 nan 0.000 0.447 188 D N 1.573 121.969 120.400 -0.007 0.000 2.772 188 D HA 0.208 4.846 4.640 -0.003 0.000 0.227 188 D C -0.527 175.781 176.300 0.013 0.000 1.114 188 D CA 0.956 54.958 54.000 0.003 0.000 0.832 188 D CB 0.206 41.005 40.800 -0.002 0.000 1.154 188 D HN 0.588 nan 8.370 nan 0.000 0.514 189 A N 3.486 126.323 122.820 0.028 0.000 2.597 189 A HA 0.566 4.884 4.320 -0.003 0.000 0.292 189 A C -2.874 174.740 177.584 0.049 0.000 1.057 189 A CA -1.390 50.665 52.037 0.030 0.000 0.674 189 A CB 0.951 19.968 19.000 0.028 0.000 1.278 189 A HN 0.252 nan 8.150 nan 0.000 0.416 190 P HA 0.079 nan 4.420 nan 0.000 0.262 190 P C -0.787 176.553 177.300 0.065 0.000 1.182 190 P CA 0.587 63.716 63.100 0.048 0.000 0.761 190 P CB 0.101 31.815 31.700 0.023 0.000 0.795 191 H N 3.956 123.030 119.070 0.006 0.000 2.467 191 H HA 0.152 4.703 4.556 -0.008 0.000 0.326 191 H C 1.331 176.665 175.328 0.010 0.000 1.094 191 H CA -0.527 55.526 56.048 0.008 0.000 1.253 191 H CB 1.040 30.804 29.762 0.002 0.000 1.439 191 H HN 0.425 nan 8.280 nan 0.000 0.479 192 R N 4.016 124.190 120.500 -0.543 0.000 2.081 192 R HA -0.086 4.252 4.340 -0.003 0.000 0.235 192 R C 0.645 176.856 176.300 -0.148 0.000 1.131 192 R CA 1.152 57.087 56.100 -0.275 0.000 0.960 192 R CB 0.114 30.264 30.300 -0.250 0.000 0.856 192 R HN 0.530 nan 8.270 nan 0.000 0.436 193 K N -0.437 119.884 120.400 -0.131 0.000 2.487 193 K HA 0.056 4.374 4.320 -0.003 0.000 0.192 193 K C 0.806 177.505 176.600 0.164 0.000 1.027 193 K CA 0.712 57.059 56.287 0.099 0.000 1.054 193 K CB 0.416 33.016 32.500 0.168 0.000 0.824 193 K HN 0.577 nan 8.250 nan 0.000 0.510 194 G N 2.470 111.393 108.800 0.205 0.000 2.143 194 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.249 194 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.249 194 G C -0.251 174.711 174.900 0.103 0.000 0.981 194 G CA 0.176 45.353 45.100 0.127 0.000 0.665 194 G HN 0.422 nan 8.290 nan 0.000 0.528 195 D N 0.474 120.947 120.400 0.120 0.000 2.336 195 D HA 0.278 4.916 4.640 -0.003 0.000 0.249 195 D C 1.444 177.678 176.300 -0.111 0.000 1.213 195 D CA -0.216 53.731 54.000 -0.088 0.000 0.870 195 D CB 0.514 41.156 40.800 -0.264 0.000 1.076 195 D HN 0.282 nan 8.370 nan 0.000 0.483 196 K N 2.372 122.741 120.400 -0.052 0.000 2.442 196 K HA -0.084 4.234 4.320 -0.003 0.000 0.198 196 K C 1.706 178.271 176.600 -0.058 0.000 1.044 196 K CA 0.883 57.149 56.287 -0.035 0.000 0.948 196 K CB 0.470 32.958 32.500 -0.019 0.000 0.762 196 K HN 0.318 nan 8.250 nan 0.000 0.472 197 R N -0.781 119.660 120.500 -0.100 0.000 2.121 197 R HA 0.170 4.508 4.340 -0.003 0.000 0.206 197 R C 1.813 178.038 176.300 -0.125 0.000 1.094 197 R CA 0.183 56.228 56.100 -0.091 0.000 1.055 197 R CB 0.201 30.455 30.300 -0.078 0.000 0.964 197 R HN -0.026 nan 8.270 nan 0.000 0.473 198 R N 0.667 121.026 120.500 -0.236 0.000 2.293 198 R HA 0.014 4.352 4.340 -0.003 0.000 0.219 198 R C 1.898 178.076 176.300 -0.204 0.000 1.091 198 R CA 0.845 56.758 56.100 -0.312 0.000 1.004 198 R CB -0.102 29.836 30.300 -0.603 0.000 0.865 198 R HN 0.167 nan 8.270 nan 0.000 0.469 199 A N 1.270 124.014 122.820 -0.127 0.000 2.019 199 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 199 A C 0.828 178.425 177.584 0.023 0.000 1.164 199 A CA 0.915 52.976 52.037 0.040 0.000 0.644 199 A CB -0.027 18.998 19.000 0.043 0.000 0.805 199 A HN 0.038 nan 8.150 nan 0.000 0.449 200 R N -0.508 119.981 120.500 -0.018 0.000 2.500 200 R HA 0.497 4.835 4.340 -0.003 0.000 0.275 200 R C 0.240 176.519 176.300 -0.036 0.000 1.051 200 R CA 0.063 56.148 56.100 -0.023 0.000 1.088 200 R CB 0.016 30.296 30.300 -0.032 0.000 1.063 200 R HN 0.224 nan 8.270 nan 0.000 0.511 201 A N 2.051 124.844 122.820 -0.045 0.000 2.547 201 A HA 0.066 4.384 4.320 -0.003 0.000 0.269 201 A C 1.538 179.047 177.584 -0.124 0.000 1.041 201 A CA 0.847 52.839 52.037 -0.076 0.000 0.855 201 A CB -0.388 18.571 19.000 -0.068 0.000 0.934 201 A HN 0.856 nan 8.150 nan 0.000 0.521 202 A N 3.295 126.006 122.820 -0.182 0.000 1.917 202 A HA 0.058 4.376 4.320 -0.003 0.000 0.219 202 A C 2.084 179.384 177.584 -0.474 0.000 1.182 202 A CA 2.161 54.016 52.037 -0.303 0.000 0.633 202 A CB -0.458 18.309 19.000 -0.388 0.000 0.819 202 A HN 1.898 nan 8.150 nan 0.000 0.448 203 A N -1.424 121.091 122.820 -0.508 0.000 2.379 203 A HA 0.337 4.655 4.320 -0.003 0.000 0.236 203 A C 0.902 178.382 177.584 -0.173 0.000 1.272 203 A CA 0.301 52.069 52.037 -0.448 0.000 0.886 203 A CB 0.085 18.831 19.000 -0.423 0.000 0.962 203 A HN 0.354 nan 8.150 nan 0.000 0.504 204 E N -0.331 119.791 120.200 -0.130 0.000 2.759 204 E HA 0.160 4.508 4.350 -0.003 0.000 0.220 204 E C -1.039 175.535 176.600 -0.044 0.000 0.974 204 E CA -0.004 56.356 56.400 -0.067 0.000 1.148 204 E CB 0.123 29.788 29.700 -0.059 0.000 1.059 204 E HN 0.665 nan 8.360 nan 0.000 0.493 205 N N 0.144 118.818 118.700 -0.045 0.000 2.396 205 N HA 0.422 5.160 4.740 -0.003 0.000 0.275 205 N C -1.016 174.491 175.510 -0.005 0.000 1.218 205 N CA -0.572 52.464 53.050 -0.024 0.000 0.812 205 N CB 2.258 40.727 38.487 -0.031 0.000 1.592 205 N HN -0.142 nan 8.380 nan 0.000 0.480 206 I N 2.065 122.636 120.570 0.002 0.000 2.312 206 I HA 0.324 4.492 4.170 -0.003 0.000 0.291 206 I C -0.503 175.615 176.117 0.003 0.000 1.031 206 I CA -0.132 61.175 61.300 0.013 0.000 1.293 206 I CB 0.375 38.382 38.000 0.012 0.000 1.403 206 I HN 0.307 nan 8.210 nan 0.000 0.484 207 I N 8.726 129.300 120.570 0.006 0.000 2.382 207 I HA 0.338 4.506 4.170 -0.003 0.000 0.285 207 I C -2.408 173.704 176.117 -0.008 0.000 1.007 207 I CA -2.098 59.197 61.300 -0.008 0.000 1.142 207 I CB 1.567 39.558 38.000 -0.016 0.000 1.289 207 I HN 0.200 nan 8.210 nan 0.000 0.453 208 P HA 0.185 nan 4.420 nan 0.000 0.268 208 P C -0.955 176.328 177.300 -0.028 0.000 1.205 208 P CA 0.004 63.095 63.100 -0.015 0.000 0.771 208 P CB 0.569 32.259 31.700 -0.016 0.000 0.858 209 N N -0.423 118.260 118.700 -0.028 0.000 2.710 209 N HA 0.340 5.078 4.740 -0.003 0.000 0.257 209 N C -1.253 174.233 175.510 -0.039 0.000 1.327 209 N CA -0.484 52.538 53.050 -0.045 0.000 0.861 209 N CB 1.180 39.628 38.487 -0.065 0.000 1.532 209 N HN 0.290 nan 8.380 nan 0.000 0.499 210 S N -0.187 115.487 115.700 -0.044 0.000 2.592 210 S HA 0.660 5.128 4.470 -0.003 0.000 0.271 210 S C -0.067 174.510 174.600 -0.039 0.000 1.326 210 S CA -0.229 57.950 58.200 -0.034 0.000 1.024 210 S CB 1.305 64.486 63.200 -0.032 0.000 0.921 210 S HN 0.533 nan 8.310 nan 0.000 0.527 211 T N -0.070 114.468 114.554 -0.026 0.000 2.982 211 T HA 0.585 4.933 4.350 -0.003 0.000 0.321 211 T C 0.552 175.243 174.700 -0.014 0.000 1.229 211 T CA -0.152 61.933 62.100 -0.025 0.000 1.044 211 T CB 1.076 69.935 68.868 -0.014 0.000 1.184 211 T HN 0.931 nan 8.240 nan 0.000 0.477 212 G N 1.337 110.128 108.800 -0.014 0.000 3.189 212 G HA2 0.436 4.394 3.960 -0.003 0.000 0.225 212 G HA3 0.436 4.394 3.960 -0.003 0.000 0.225 212 G C 1.454 176.352 174.900 -0.004 0.000 1.159 212 G CA 0.620 45.715 45.100 -0.008 0.000 0.763 212 G HN 0.999 nan 8.290 nan 0.000 0.549 213 A N 1.328 124.146 122.820 -0.004 0.000 1.873 213 A HA 0.126 4.444 4.320 -0.003 0.000 0.218 213 A C 2.727 180.307 177.584 -0.007 0.000 1.193 213 A CA 2.453 54.487 52.037 -0.005 0.000 0.629 213 A CB -0.684 18.312 19.000 -0.008 0.000 0.826 213 A HN 0.702 nan 8.150 nan 0.000 0.447 214 A N -0.739 122.078 122.820 -0.006 0.000 1.874 214 A HA -0.008 4.310 4.320 -0.003 0.000 0.214 214 A C 2.058 179.638 177.584 -0.006 0.000 1.189 214 A CA 2.056 54.089 52.037 -0.007 0.000 0.615 214 A CB -0.422 18.574 19.000 -0.006 0.000 0.830 214 A HN 0.458 nan 8.150 nan 0.000 0.443 215 K N 0.384 120.781 120.400 -0.005 0.000 2.074 215 K HA -0.068 4.250 4.320 -0.003 0.000 0.209 215 K C 1.347 177.945 176.600 -0.002 0.000 1.048 215 K CA 1.803 58.088 56.287 -0.004 0.000 0.926 215 K CB -0.378 32.120 32.500 -0.004 0.000 0.713 215 K HN 0.355 nan 8.250 nan 0.000 0.444 216 A N -0.291 122.528 122.820 -0.001 0.000 2.507 216 A HA 0.226 4.544 4.320 -0.003 0.000 0.270 216 A C 1.381 178.966 177.584 0.001 0.000 1.318 216 A CA -0.232 51.806 52.037 0.002 0.000 0.924 216 A CB -0.418 18.585 19.000 0.006 0.000 1.061 216 A HN 0.344 nan 8.150 nan 0.000 0.516 217 I N 0.318 120.886 120.570 -0.003 0.000 2.423 217 I HA -0.151 4.017 4.170 -0.003 0.000 0.254 217 I C 2.220 178.332 176.117 -0.008 0.000 1.151 217 I CA 1.511 62.807 61.300 -0.007 0.000 1.421 217 I CB -0.296 37.696 38.000 -0.013 0.000 1.079 217 I HN 0.308 nan 8.210 nan 0.000 0.431 218 G N -0.145 108.652 108.800 -0.005 0.000 2.450 218 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.220 218 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.220 218 G C 1.780 176.678 174.900 -0.003 0.000 1.130 218 G CA 0.707 45.803 45.100 -0.005 0.000 0.760 218 G HN 0.376 nan 8.290 nan 0.000 0.557 219 K N -0.432 119.969 120.400 0.002 0.000 2.211 219 K HA 0.005 4.323 4.320 -0.003 0.000 0.204 219 K C 2.266 178.868 176.600 0.004 0.000 1.047 219 K CA 0.970 57.262 56.287 0.007 0.000 0.935 219 K CB 0.049 32.558 32.500 0.016 0.000 0.728 219 K HN 0.311 nan 8.250 nan 0.000 0.452 220 V N 0.338 120.250 119.914 -0.002 0.000 2.788 220 V HA 0.089 4.207 4.120 -0.003 0.000 0.241 220 V C 0.843 176.922 176.094 -0.025 0.000 1.083 220 V CA 0.564 62.858 62.300 -0.010 0.000 1.103 220 V CB 0.311 32.130 31.823 -0.007 0.000 0.800 220 V HN 0.131 nan 8.190 nan 0.000 0.476 221 I N 1.243 121.798 120.570 -0.024 0.000 2.668 221 I HA 0.256 4.424 4.170 -0.003 0.000 0.276 221 I C -2.049 174.055 176.117 -0.022 0.000 1.139 221 I CA -1.511 59.771 61.300 -0.030 0.000 1.133 221 I CB 1.732 39.711 38.000 -0.036 0.000 1.327 221 I HN 0.106 nan 8.210 nan 0.000 0.520 222 P HA -0.219 nan 4.420 nan 0.000 0.217 222 P C 1.414 178.706 177.300 -0.013 0.000 1.148 222 P CA 1.185 64.277 63.100 -0.014 0.000 0.828 222 P CB 0.115 31.806 31.700 -0.014 0.000 0.783 223 E N 0.809 120.999 120.200 -0.017 0.000 2.418 223 E HA -0.125 4.223 4.350 -0.003 0.000 0.197 223 E C 1.335 177.929 176.600 -0.010 0.000 1.026 223 E CA 0.852 57.244 56.400 -0.014 0.000 0.862 223 E CB -0.786 28.904 29.700 -0.017 0.000 0.799 223 E HN 0.418 nan 8.360 nan 0.000 0.518 224 I N -1.143 119.421 120.570 -0.010 0.000 3.856 224 I HA 0.321 4.489 4.170 -0.003 0.000 0.330 224 I C -0.207 175.907 176.117 -0.006 0.000 1.546 224 I CA -0.866 60.430 61.300 -0.007 0.000 1.132 224 I CB 0.004 38.000 38.000 -0.007 0.000 1.157 224 I HN -0.320 nan 8.210 nan 0.000 0.440 225 D N 2.681 123.077 120.400 -0.006 0.000 2.586 225 D HA 0.196 4.834 4.640 -0.003 0.000 0.234 225 D C 1.569 177.867 176.300 -0.003 0.000 1.132 225 D CA 2.111 56.108 54.000 -0.004 0.000 0.860 225 D CB 0.575 41.373 40.800 -0.004 0.000 1.159 225 D HN 0.634 nan 8.370 nan 0.000 0.490 226 G N 3.694 112.493 108.800 -0.003 0.000 2.148 226 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.254 226 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.254 226 G C 1.038 175.937 174.900 -0.002 0.000 0.981 226 G CA 0.658 45.757 45.100 -0.002 0.000 0.670 226 G HN 0.602 nan 8.290 nan 0.000 0.528 227 K N -0.892 119.507 120.400 -0.002 0.000 2.379 227 K HA 0.420 4.738 4.320 -0.003 0.000 0.194 227 K C 0.903 177.502 176.600 -0.002 0.000 1.031 227 K CA 0.273 56.560 56.287 -0.001 0.000 1.037 227 K CB 0.427 32.928 32.500 0.000 0.000 0.824 227 K HN 0.398 nan 8.250 nan 0.000 0.516 228 L N 0.406 121.627 121.223 -0.004 0.000 2.341 228 L HA 0.422 4.760 4.340 -0.003 0.000 0.267 228 L C -0.859 176.008 176.870 -0.004 0.000 1.009 228 L CA -0.912 53.925 54.840 -0.005 0.000 0.819 228 L CB 1.866 43.921 42.059 -0.006 0.000 1.323 228 L HN -0.091 nan 8.230 nan 0.000 0.425 229 D N -0.424 119.973 120.400 -0.005 0.000 2.677 229 D HA 0.821 5.459 4.640 -0.003 0.000 0.298 229 D C -0.740 175.557 176.300 -0.004 0.000 1.250 229 D CA 0.354 54.351 54.000 -0.004 0.000 0.888 229 D CB 2.611 43.408 40.800 -0.004 0.000 1.397 229 D HN 0.753 nan 8.370 nan 0.000 0.461 230 G N -1.620 107.178 108.800 -0.004 0.000 2.343 230 G HA2 0.560 4.518 3.960 -0.003 0.000 0.289 230 G HA3 0.560 4.518 3.960 -0.003 0.000 0.289 230 G C -0.758 174.141 174.900 -0.001 0.000 1.295 230 G CA 0.093 45.192 45.100 -0.002 0.000 0.869 230 G HN 0.835 nan 8.290 nan 0.000 0.522 231 G N -1.613 107.188 108.800 0.002 0.000 2.782 231 G HA2 1.015 4.973 3.960 -0.003 0.000 0.304 231 G HA3 1.015 4.973 3.960 -0.003 0.000 0.304 231 G C -0.840 174.069 174.900 0.014 0.000 1.315 231 G CA 0.482 45.584 45.100 0.002 0.000 0.791 231 G HN 2.081 nan 8.290 nan 0.000 0.519 232 A N -0.818 122.008 122.820 0.010 0.000 2.454 232 A HA 0.807 5.125 4.320 -0.003 0.000 0.302 232 A C -1.197 176.400 177.584 0.022 0.000 1.079 232 A CA -0.563 51.492 52.037 0.029 0.000 0.731 232 A CB 2.046 21.052 19.000 0.010 0.000 1.299 232 A HN 0.360 nan 8.150 nan 0.000 0.413 233 Q N 1.791 121.617 119.800 0.043 0.000 2.339 233 Q HA 0.332 4.670 4.340 -0.003 0.000 0.268 233 Q C -0.922 175.118 176.000 0.068 0.000 1.027 233 Q CA -0.551 55.274 55.803 0.037 0.000 0.759 233 Q CB 1.822 30.577 28.738 0.029 0.000 1.244 233 Q HN 0.641 nan 8.270 nan 0.000 0.464 234 R N 1.431 121.966 120.500 0.059 0.000 2.267 234 R HA 0.391 4.729 4.340 -0.003 0.000 0.319 234 R C 0.351 176.716 176.300 0.108 0.000 1.067 234 R CA -0.248 55.914 56.100 0.104 0.000 0.936 234 R CB 0.481 30.831 30.300 0.082 0.000 1.006 234 R HN 0.454 nan 8.270 nan 0.000 0.452 235 V N 0.379 120.379 119.914 0.143 0.000 3.046 235 V HA 0.567 4.685 4.120 -0.003 0.000 0.316 235 V C -2.438 173.784 176.094 0.213 0.000 1.104 235 V CA -2.749 59.627 62.300 0.126 0.000 1.006 235 V CB 2.406 34.283 31.823 0.090 0.000 1.058 235 V HN 0.434 nan 8.190 nan 0.000 0.440 236 P HA 0.233 nan 4.420 nan 0.000 0.225 236 P C -0.292 177.180 177.300 0.287 0.000 1.768 236 P CA 0.220 63.479 63.100 0.264 0.000 0.943 236 P CB -0.341 31.413 31.700 0.090 0.000 1.936 237 V N -3.014 117.043 119.914 0.238 0.000 2.715 237 V HA 0.795 4.913 4.120 -0.003 0.000 0.310 237 V C 1.064 177.063 176.094 -0.159 0.000 1.054 237 V CA -0.733 61.614 62.300 0.079 0.000 0.928 237 V CB 1.659 33.490 31.823 0.014 0.000 1.007 237 V HN 0.018 nan 8.190 nan 0.000 0.437 238 A N 2.259 124.922 122.820 -0.262 0.000 2.021 238 A HA 0.429 4.747 4.320 -0.003 0.000 0.216 238 A C 1.162 178.495 177.584 -0.418 0.000 1.163 238 A CA 1.333 53.009 52.037 -0.603 0.000 0.676 238 A CB -0.100 18.724 19.000 -0.294 0.000 0.818 238 A HN 1.171 nan 8.150 nan 0.000 0.453 239 T N -2.449 111.960 114.554 -0.242 0.000 2.840 239 T HA 0.538 4.887 4.350 -0.003 0.000 0.317 239 T C -0.732 173.868 174.700 -0.166 0.000 1.401 239 T CA 0.653 62.636 62.100 -0.195 0.000 1.028 239 T CB 1.260 70.047 68.868 -0.136 0.000 1.317 239 T HN 1.928 nan 8.240 nan 0.000 0.495 240 G N 1.741 110.419 108.800 -0.203 0.000 3.067 240 G HA2 0.319 4.277 3.960 -0.003 0.000 0.686 240 G HA3 0.319 4.277 3.960 -0.003 0.000 0.686 240 G C -0.741 174.014 174.900 -0.241 0.000 1.119 240 G CA -0.154 44.838 45.100 -0.181 0.000 0.790 240 G HN 1.012 nan 8.290 nan 0.000 0.605 241 S N -0.093 115.400 115.700 -0.345 0.000 2.596 241 S HA 0.828 5.296 4.470 -0.003 0.000 0.270 241 S C -1.135 173.278 174.600 -0.311 0.000 1.155 241 S CA -0.720 57.162 58.200 -0.531 0.000 0.827 241 S CB 2.101 64.528 63.200 -1.288 0.000 1.130 241 S HN 1.751 nan 8.310 nan 0.000 0.467 242 L N 1.457 122.558 121.223 -0.203 0.000 2.436 242 L HA 0.708 5.046 4.340 -0.003 0.000 0.268 242 L C -0.991 175.881 176.870 0.004 0.000 0.974 242 L CA 0.197 54.904 54.840 -0.222 0.000 0.826 242 L CB 2.105 43.774 42.059 -0.650 0.000 1.291 242 L HN 0.677 nan 8.230 nan 0.000 0.406 243 T N 3.982 118.581 114.554 0.075 0.000 2.758 243 T HA 0.453 4.801 4.350 -0.003 0.000 0.285 243 T C -0.723 173.934 174.700 -0.072 0.000 0.981 243 T CA -0.407 61.729 62.100 0.059 0.000 0.965 243 T CB 0.706 69.623 68.868 0.082 0.000 0.927 243 T HN 0.542 nan 8.240 nan 0.000 0.448 244 E N 2.410 122.567 120.200 -0.070 0.000 2.166 244 E HA 0.508 4.856 4.350 -0.003 0.000 0.275 244 E C -1.097 175.477 176.600 -0.044 0.000 0.941 244 E CA -0.891 55.456 56.400 -0.089 0.000 0.784 244 E CB 2.193 31.836 29.700 -0.094 0.000 1.115 244 E HN 0.246 nan 8.360 nan 0.000 0.399 245 L N 2.156 123.358 121.223 -0.035 0.000 2.381 245 L HA 0.391 4.729 4.340 -0.003 0.000 0.274 245 L C -1.069 175.791 176.870 -0.017 0.000 0.988 245 L CA -0.128 54.703 54.840 -0.014 0.000 0.824 245 L CB 2.169 44.232 42.059 0.006 0.000 1.263 245 L HN 0.359 nan 8.230 nan 0.000 0.410 246 T N 4.900 119.443 114.554 -0.018 0.000 2.779 246 T HA 0.729 5.077 4.350 -0.003 0.000 0.280 246 T C -0.618 174.072 174.700 -0.018 0.000 0.987 246 T CA -0.430 61.657 62.100 -0.021 0.000 0.966 246 T CB 1.349 70.204 68.868 -0.021 0.000 0.933 246 T HN 0.609 nan 8.240 nan 0.000 0.442 247 V N 0.524 120.424 119.914 -0.023 0.000 3.078 247 V HA 0.910 5.028 4.120 -0.003 0.000 0.311 247 V C -0.869 175.211 176.094 -0.023 0.000 1.138 247 V CA -1.009 61.278 62.300 -0.021 0.000 1.007 247 V CB 1.909 33.718 31.823 -0.024 0.000 1.045 247 V HN 0.585 nan 8.190 nan 0.000 0.432 248 V N 3.533 123.440 119.914 -0.012 0.000 2.513 248 V HA 0.624 4.742 4.120 -0.003 0.000 0.299 248 V C -0.173 175.923 176.094 0.005 0.000 1.035 248 V CA -0.450 61.846 62.300 -0.006 0.000 0.889 248 V CB 1.366 33.189 31.823 -0.000 0.000 0.988 248 V HN 0.820 nan 8.190 nan 0.000 0.440 249 L N 2.580 123.811 121.223 0.014 0.000 2.341 249 L HA 0.581 4.919 4.340 -0.003 0.000 0.267 249 L C 1.057 177.964 176.870 0.062 0.000 1.009 249 L CA -0.703 54.167 54.840 0.050 0.000 0.819 249 L CB 2.185 44.280 42.059 0.061 0.000 1.323 249 L HN 0.523 nan 8.230 nan 0.000 0.425 250 E N 0.865 121.111 120.200 0.076 0.000 2.072 250 E HA -0.116 4.232 4.350 -0.003 0.000 0.191 250 E C 0.505 177.147 176.600 0.071 0.000 0.985 250 E CA 0.768 57.203 56.400 0.059 0.000 0.801 250 E CB 0.079 29.806 29.700 0.045 0.000 0.750 250 E HN 0.408 nan 8.360 nan 0.000 0.452 251 K N 1.672 122.139 120.400 0.113 0.000 2.484 251 K HA -0.105 4.213 4.320 -0.003 0.000 0.280 251 K C 1.069 177.737 176.600 0.113 0.000 1.013 251 K CA 0.220 56.580 56.287 0.123 0.000 1.029 251 K CB 0.575 33.196 32.500 0.202 0.000 0.902 251 K HN -0.151 nan 8.250 nan 0.000 0.481 252 Q N 1.633 121.479 119.800 0.077 0.000 2.297 252 Q HA -0.058 4.280 4.340 -0.003 0.000 0.203 252 Q C 0.003 176.036 176.000 0.056 0.000 0.931 252 Q CA 1.134 56.971 55.803 0.056 0.000 0.885 252 Q CB 0.377 29.137 28.738 0.037 0.000 0.991 252 Q HN 0.813 nan 8.270 nan 0.000 0.498 253 D N 0.314 120.754 120.400 0.066 0.000 2.943 253 D HA 0.105 4.743 4.640 -0.003 0.000 0.347 253 D C -0.471 175.868 176.300 0.065 0.000 1.305 253 D CA -0.309 53.723 54.000 0.052 0.000 0.870 253 D CB 0.264 41.087 40.800 0.037 0.000 1.081 253 D HN -0.255 nan 8.370 nan 0.000 0.492 254 V N 1.655 121.612 119.914 0.072 0.000 2.740 254 V HA 0.224 4.342 4.120 -0.003 0.000 0.303 254 V C 1.203 177.327 176.094 0.050 0.000 1.054 254 V CA 0.284 62.635 62.300 0.085 0.000 1.106 254 V CB 1.054 32.888 31.823 0.018 0.000 0.957 254 V HN 0.627 nan 8.190 nan 0.000 0.486 255 T N 0.610 115.204 114.554 0.067 0.000 2.924 255 T HA 0.497 4.846 4.350 -0.003 0.000 0.291 255 T C 0.839 175.564 174.700 0.042 0.000 1.045 255 T CA -0.594 61.535 62.100 0.047 0.000 1.015 255 T CB 1.647 70.549 68.868 0.057 0.000 1.103 255 T HN 0.103 nan 8.240 nan 0.000 0.496 256 V N 1.388 121.325 119.914 0.038 0.000 2.282 256 V HA -0.190 3.928 4.120 -0.003 0.000 0.249 256 V C 2.669 178.815 176.094 0.086 0.000 1.057 256 V CA 2.356 64.687 62.300 0.053 0.000 1.032 256 V CB -1.033 30.819 31.823 0.049 0.000 0.645 256 V HN 0.944 nan 8.190 nan 0.000 0.447 257 E N -0.193 120.057 120.200 0.083 0.000 2.058 257 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 257 E C 2.272 178.938 176.600 0.110 0.000 0.997 257 E CA 1.444 57.900 56.400 0.094 0.000 0.801 257 E CB -0.339 29.404 29.700 0.072 0.000 0.746 257 E HN 0.672 nan 8.360 nan 0.000 0.450 258 Q N -0.045 119.829 119.800 0.125 0.000 2.096 258 Q HA -0.158 4.180 4.340 -0.003 0.000 0.204 258 Q C 2.266 178.433 176.000 0.278 0.000 0.982 258 Q CA 1.657 57.576 55.803 0.193 0.000 0.850 258 Q CB -0.154 28.740 28.738 0.260 0.000 0.901 258 Q HN 0.171 nan 8.270 nan 0.000 0.422 259 V N 1.406 121.426 119.914 0.176 0.000 2.307 259 V HA -0.242 3.876 4.120 -0.003 0.000 0.245 259 V C 1.714 177.860 176.094 0.086 0.000 1.045 259 V CA 1.799 64.143 62.300 0.072 0.000 1.024 259 V CB -0.591 31.175 31.823 -0.095 0.000 0.651 259 V HN 0.373 nan 8.190 nan 0.000 0.449 260 N N -0.042 118.747 118.700 0.149 0.000 2.166 260 N HA -0.171 4.567 4.740 -0.003 0.000 0.186 260 N C 1.907 177.498 175.510 0.135 0.000 1.019 260 N CA 1.406 54.601 53.050 0.241 0.000 0.856 260 N CB -0.251 38.426 38.487 0.317 0.000 0.993 260 N HN 0.577 nan 8.380 nan 0.000 0.426 261 E N 0.344 120.592 120.200 0.080 0.000 2.072 261 E HA -0.034 4.314 4.350 -0.003 0.000 0.190 261 E C 1.770 178.347 176.600 -0.037 0.000 0.982 261 E CA 0.772 57.167 56.400 -0.008 0.000 0.803 261 E CB -0.001 29.709 29.700 0.017 0.000 0.755 261 E HN 0.312 nan 8.360 nan 0.000 0.453 262 A N 1.018 123.862 122.820 0.040 0.000 1.940 262 A HA -0.213 4.105 4.320 -0.003 0.000 0.219 262 A C 2.116 179.700 177.584 -0.000 0.000 1.176 262 A CA 1.498 53.560 52.037 0.043 0.000 0.631 262 A CB -0.340 18.776 19.000 0.192 0.000 0.814 262 A HN 0.223 nan 8.150 nan 0.000 0.446 263 M N -0.671 118.883 119.600 -0.076 0.000 2.098 263 M HA -0.069 4.409 4.480 -0.003 0.000 0.262 263 M C 2.163 178.368 176.300 -0.159 0.000 1.072 263 M CA 1.821 57.045 55.300 -0.126 0.000 1.133 263 M CB -1.200 30.994 32.600 -0.677 0.000 1.344 263 M HN 0.539 nan 8.290 nan 0.000 0.414 264 K N 0.931 121.111 120.400 -0.367 0.000 2.089 264 K HA -0.210 4.108 4.320 -0.003 0.000 0.210 264 K C 1.487 177.905 176.600 -0.304 0.000 1.048 264 K CA 1.990 57.875 56.287 -0.671 0.000 0.926 264 K CB -0.247 31.593 32.500 -1.101 0.000 0.714 264 K HN 0.465 nan 8.250 nan 0.000 0.448 265 N N -0.380 118.214 118.700 -0.178 0.000 2.364 265 N HA -0.122 4.617 4.740 -0.003 0.000 0.183 265 N C 1.257 176.753 175.510 -0.023 0.000 1.022 265 N CA 0.617 53.612 53.050 -0.090 0.000 0.883 265 N CB -0.005 38.444 38.487 -0.064 0.000 0.965 265 N HN 0.242 nan 8.380 nan 0.000 0.438 266 A N 0.820 123.663 122.820 0.039 0.000 2.275 266 A HA 0.097 4.415 4.320 -0.003 0.000 0.212 266 A C 0.866 178.592 177.584 0.237 0.000 1.201 266 A CA -0.347 51.784 52.037 0.157 0.000 0.843 266 A CB -0.054 19.093 19.000 0.244 0.000 0.873 266 A HN 0.260 nan 8.150 nan 0.000 0.492 267 S N 1.373 117.110 115.700 0.061 0.000 2.572 267 S HA 0.437 4.905 4.470 -0.003 0.000 0.279 267 S C -0.051 174.607 174.600 0.097 0.000 1.341 267 S CA 0.109 58.317 58.200 0.013 0.000 1.043 267 S CB 0.555 63.654 63.200 -0.169 0.000 0.887 267 S HN 0.738 nan 8.310 nan 0.000 0.516 268 N N 0.282 119.079 118.700 0.162 0.000 3.449 268 N HA 0.196 4.934 4.740 -0.003 0.000 0.312 268 N C -0.085 175.591 175.510 0.277 0.000 1.582 268 N CA -0.536 52.628 53.050 0.190 0.000 0.850 268 N CB -0.165 38.434 38.487 0.188 0.000 1.822 268 N HN 0.566 nan 8.380 nan 0.000 0.577 269 E N -0.594 119.764 120.200 0.262 0.000 2.347 269 E HA 0.069 4.418 4.350 -0.003 0.000 0.196 269 E C 0.602 177.421 176.600 0.364 0.000 1.008 269 E CA 1.234 57.800 56.400 0.277 0.000 0.852 269 E CB -0.151 29.634 29.700 0.141 0.000 0.783 269 E HN 0.423 nan 8.360 nan 0.000 0.505 270 S N -0.113 115.807 115.700 0.368 0.000 2.456 270 S HA 0.101 4.569 4.470 -0.003 0.000 0.224 270 S C -0.129 174.761 174.600 0.483 0.000 1.035 270 S CA -0.051 58.378 58.200 0.382 0.000 0.940 270 S CB 0.109 63.504 63.200 0.326 0.000 0.799 270 S HN 0.273 nan 8.310 nan 0.000 0.508 271 F N 2.695 122.769 119.950 0.207 0.000 2.434 271 F HA 0.657 5.183 4.527 -0.003 0.000 0.367 271 F C 0.372 176.123 175.800 -0.082 0.000 1.093 271 F CA -1.715 56.340 58.000 0.092 0.000 1.085 271 F CB 0.132 39.181 39.000 0.081 0.000 1.322 271 F HN 0.021 nan 8.300 nan 0.000 0.452 272 G N 3.687 112.112 108.800 -0.625 0.000 2.562 272 G HA2 0.294 4.253 3.960 -0.003 0.000 0.275 272 G HA3 0.294 4.253 3.960 -0.003 0.000 0.275 272 G C -2.194 172.344 174.900 -0.603 0.000 1.196 272 G CA -0.287 44.148 45.100 -1.108 0.000 0.908 272 G HN 0.635 nan 8.290 nan 0.000 0.524 273 Y N -0.682 119.321 120.300 -0.496 0.000 2.433 273 Y HA 0.571 5.119 4.550 -0.003 0.000 0.337 273 Y C -0.355 175.476 175.900 -0.116 0.000 1.026 273 Y CA -0.720 57.232 58.100 -0.245 0.000 1.037 273 Y CB 2.408 40.734 38.460 -0.223 0.000 1.245 273 Y HN 0.766 nan 8.280 nan 0.000 0.443 274 T N 3.908 118.181 114.554 -0.468 0.000 2.903 274 T HA 0.375 4.723 4.350 -0.003 0.000 0.299 274 T C -0.400 174.046 174.700 -0.422 0.000 1.093 274 T CA -0.448 61.475 62.100 -0.295 0.000 1.002 274 T CB 1.659 70.448 68.868 -0.132 0.000 1.127 274 T HN 0.864 nan 8.240 nan 0.000 0.488 275 E N 1.349 121.436 120.200 -0.188 0.000 2.583 275 E HA 0.166 4.514 4.350 -0.003 0.000 0.213 275 E C -0.734 175.834 176.600 -0.053 0.000 0.989 275 E CA -0.323 56.010 56.400 -0.112 0.000 0.991 275 E CB 0.556 30.256 29.700 0.001 0.000 1.040 275 E HN 0.534 nan 8.360 nan 0.000 0.481 276 D N 1.470 121.837 120.400 -0.055 0.000 2.283 276 D HA 0.076 4.714 4.640 -0.003 0.000 0.248 276 D C -0.026 176.255 176.300 -0.033 0.000 1.072 276 D CA -0.061 53.917 54.000 -0.038 0.000 0.929 276 D CB 0.977 41.751 40.800 -0.043 0.000 1.182 276 D HN -0.047 nan 8.370 nan 0.000 0.433 277 E N 1.364 121.551 120.200 -0.022 0.000 2.346 277 E HA 0.131 4.479 4.350 -0.003 0.000 0.317 277 E C 0.283 176.866 176.600 -0.028 0.000 1.404 277 E CA -0.178 56.221 56.400 -0.003 0.000 1.534 277 E CB -0.305 29.397 29.700 0.004 0.000 1.309 277 E HN 0.413 nan 8.360 nan 0.000 0.499 278 I N -1.484 119.041 120.570 -0.075 0.000 2.945 278 I HA 0.326 4.494 4.170 -0.003 0.000 0.292 278 I C 0.449 176.395 176.117 -0.284 0.000 1.093 278 I CA -0.883 60.284 61.300 -0.221 0.000 1.336 278 I CB 0.679 38.446 38.000 -0.388 0.000 1.435 278 I HN -0.077 nan 8.210 nan 0.000 0.593 279 V N 0.548 120.201 119.914 -0.435 0.000 3.164 279 V HA 0.474 4.592 4.120 -0.003 0.000 0.313 279 V C 1.136 176.784 176.094 -0.742 0.000 1.188 279 V CA 0.055 62.097 62.300 -0.430 0.000 1.058 279 V CB 0.989 32.731 31.823 -0.136 0.000 1.110 279 V HN 1.003 nan 8.190 nan 0.000 0.453 280 S N 0.489 115.937 115.700 -0.420 0.000 2.382 280 S HA -0.184 4.284 4.470 -0.003 0.000 0.228 280 S C 1.924 176.355 174.600 -0.282 0.000 1.027 280 S CA 1.780 59.783 58.200 -0.328 0.000 0.991 280 S CB -1.136 62.090 63.200 0.043 0.000 0.823 280 S HN 1.752 nan 8.310 nan 0.000 0.469 281 S N 2.099 117.677 115.700 -0.204 0.000 2.442 281 S HA -0.128 4.340 4.470 -0.003 0.000 0.236 281 S C 1.212 175.704 174.600 -0.179 0.000 1.007 281 S CA 1.119 59.227 58.200 -0.153 0.000 0.965 281 S CB -0.680 62.458 63.200 -0.103 0.000 0.773 281 S HN 0.534 nan 8.310 nan 0.000 0.504 282 D N 1.564 121.806 120.400 -0.262 0.000 2.371 282 D HA 0.006 4.645 4.640 -0.003 0.000 0.221 282 D C 1.743 177.915 176.300 -0.213 0.000 0.986 282 D CA 1.062 54.920 54.000 -0.237 0.000 0.899 282 D CB 0.207 40.837 40.800 -0.283 0.000 0.902 282 D HN 0.630 nan 8.370 nan 0.000 0.530 283 V N -2.383 117.395 119.914 -0.228 0.000 3.578 283 V HA 0.180 4.298 4.120 -0.003 0.000 0.290 283 V C 0.675 176.729 176.094 -0.066 0.000 1.376 283 V CA -0.380 61.842 62.300 -0.129 0.000 1.083 283 V CB 0.092 31.843 31.823 -0.119 0.000 0.911 283 V HN -0.250 nan 8.190 nan 0.000 0.433 284 V N 3.157 123.020 119.914 -0.086 0.000 2.493 284 V HA 0.488 4.606 4.120 -0.003 0.000 0.292 284 V C 1.746 177.817 176.094 -0.038 0.000 1.016 284 V CA 1.584 63.848 62.300 -0.060 0.000 1.097 284 V CB -0.201 31.582 31.823 -0.067 0.000 0.947 284 V HN 1.009 nan 8.190 nan 0.000 0.479 285 G N 4.179 112.967 108.800 -0.020 0.000 2.179 285 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.260 285 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.260 285 G C 0.183 175.072 174.900 -0.018 0.000 0.977 285 G CA 0.391 45.482 45.100 -0.015 0.000 0.641 285 G HN 0.933 nan 8.290 nan 0.000 0.533 286 M N -0.125 119.474 119.600 -0.003 0.000 2.228 286 M HA 0.656 5.135 4.480 -0.003 0.000 0.326 286 M C 1.328 177.618 176.300 -0.018 0.000 1.122 286 M CA 0.808 56.101 55.300 -0.011 0.000 1.161 286 M CB 0.998 33.637 32.600 0.065 0.000 1.437 286 M HN 0.395 nan 8.290 nan 0.000 0.465 287 T N -2.372 112.109 114.554 -0.123 0.000 3.044 287 T HA 0.279 4.627 4.350 -0.003 0.000 0.260 287 T C 0.050 174.696 174.700 -0.090 0.000 1.019 287 T CA -0.346 61.683 62.100 -0.119 0.000 0.921 287 T CB -0.542 68.220 68.868 -0.175 0.000 1.053 287 T HN 0.656 nan 8.240 nan 0.000 0.533 288 Y N 1.591 121.940 120.300 0.082 0.000 2.597 288 Y HA 0.392 4.940 4.550 -0.004 0.000 0.336 288 Y C 2.011 178.005 175.900 0.156 0.000 1.216 288 Y CA -0.267 57.909 58.100 0.128 0.000 1.463 288 Y CB 0.578 39.126 38.460 0.147 0.000 1.303 288 Y HN 0.190 nan 8.280 nan 0.000 0.576 289 G N 0.989 109.992 108.800 0.338 0.000 2.471 289 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.219 289 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.219 289 G C 0.133 175.220 174.900 0.312 0.000 1.125 289 G CA 0.805 46.065 45.100 0.267 0.000 0.775 289 G HN 0.455 nan 8.290 nan 0.000 0.548 290 S N -1.255 114.682 115.700 0.395 0.000 2.584 290 S HA 0.422 4.890 4.470 -0.003 0.000 0.280 290 S C -1.966 172.868 174.600 0.389 0.000 1.162 290 S CA -0.713 57.735 58.200 0.413 0.000 0.951 290 S CB 1.216 64.670 63.200 0.423 0.000 1.108 290 S HN 0.296 nan 8.310 nan 0.000 0.464 291 L N 5.959 127.375 121.223 0.322 0.000 2.301 291 L HA 0.642 4.980 4.340 -0.003 0.000 0.278 291 L C -0.862 176.106 176.870 0.165 0.000 1.022 291 L CA -0.433 54.489 54.840 0.137 0.000 0.854 291 L CB 0.412 42.578 42.059 0.178 0.000 1.226 291 L HN 0.698 nan 8.230 nan 0.000 0.429 292 F N 4.142 124.031 119.950 -0.101 0.000 2.578 292 F HA 0.183 4.708 4.527 -0.004 0.000 0.381 292 F C 0.490 176.202 175.800 -0.145 0.000 1.069 292 F CA 0.296 58.255 58.000 -0.068 0.000 1.231 292 F CB 0.381 39.299 39.000 -0.136 0.000 1.086 292 F HN 0.554 nan 8.300 nan 0.000 0.564 293 D N 5.449 125.439 120.400 -0.683 0.000 2.454 293 D HA 0.308 4.946 4.640 -0.003 0.000 0.225 293 D C 0.631 176.574 176.300 -0.595 0.000 1.081 293 D CA -0.007 53.738 54.000 -0.426 0.000 0.864 293 D CB 1.452 42.175 40.800 -0.129 0.000 1.040 293 D HN 0.668 nan 8.370 nan 0.000 0.517 294 A N 2.736 125.329 122.820 -0.378 0.000 2.067 294 A HA -0.130 4.189 4.320 -0.003 0.000 0.219 294 A C 1.994 179.533 177.584 -0.077 0.000 1.158 294 A CA 1.774 53.743 52.037 -0.112 0.000 0.661 294 A CB -0.628 18.315 19.000 -0.094 0.000 0.801 294 A HN 0.622 nan 8.150 nan 0.000 0.452 295 T N -2.605 111.888 114.554 -0.101 0.000 3.051 295 T HA -0.099 4.249 4.350 -0.003 0.000 0.269 295 T C 1.380 176.045 174.700 -0.059 0.000 1.127 295 T CA 1.478 63.549 62.100 -0.048 0.000 1.107 295 T CB -0.279 68.575 68.868 -0.022 0.000 0.898 295 T HN 0.627 nan 8.240 nan 0.000 0.517 296 Q N 0.675 120.402 119.800 -0.121 0.000 2.247 296 Q HA 0.170 4.508 4.340 -0.003 0.000 0.211 296 Q C -0.119 175.813 176.000 -0.113 0.000 0.861 296 Q CA -0.144 55.582 55.803 -0.128 0.000 0.949 296 Q CB 0.654 29.271 28.738 -0.202 0.000 1.115 296 Q HN 0.411 nan 8.270 nan 0.000 0.507 297 T N 2.389 116.900 114.554 -0.072 0.000 2.888 297 T HA 0.213 4.561 4.350 -0.003 0.000 0.301 297 T C 0.048 174.749 174.700 0.001 0.000 1.001 297 T CA 0.102 62.204 62.100 0.004 0.000 1.147 297 T CB 0.508 69.445 68.868 0.115 0.000 0.931 297 T HN 0.010 nan 8.240 nan 0.000 0.541 298 R N 1.942 122.438 120.500 -0.006 0.000 2.673 298 R HA 0.625 4.963 4.340 -0.003 0.000 0.281 298 R C -1.511 174.780 176.300 -0.014 0.000 0.991 298 R CA -0.776 55.317 56.100 -0.011 0.000 0.896 298 R CB 2.039 32.327 30.300 -0.020 0.000 1.201 298 R HN 0.400 nan 8.270 nan 0.000 0.457 299 V N 3.300 123.207 119.914 -0.011 0.000 2.483 299 V HA 0.377 4.495 4.120 -0.003 0.000 0.297 299 V C -0.444 175.644 176.094 -0.010 0.000 1.027 299 V CA -0.808 61.482 62.300 -0.016 0.000 0.855 299 V CB 1.701 33.516 31.823 -0.013 0.000 0.995 299 V HN 0.672 nan 8.190 nan 0.000 0.424 300 M N 4.972 124.565 119.600 -0.012 0.000 2.088 300 M HA 0.566 5.044 4.480 -0.003 0.000 0.346 300 M C -0.398 175.899 176.300 -0.006 0.000 1.111 300 M CA 0.452 55.747 55.300 -0.008 0.000 1.017 300 M CB 1.204 33.797 32.600 -0.010 0.000 1.568 300 M HN 0.498 nan 8.290 nan 0.000 0.445 301 S N 4.151 119.850 115.700 -0.002 0.000 2.596 301 S HA 0.696 5.164 4.470 -0.003 0.000 0.318 301 S C -1.136 173.465 174.600 0.002 0.000 1.097 301 S CA -0.743 57.458 58.200 0.001 0.000 1.080 301 S CB 1.209 64.412 63.200 0.005 0.000 0.991 301 S HN 0.555 nan 8.310 nan 0.000 0.471 302 V N 3.773 123.688 119.914 0.002 0.000 2.304 302 V HA 0.697 4.815 4.120 -0.003 0.000 0.278 302 V C 1.009 177.105 176.094 0.003 0.000 1.018 302 V CA 0.165 62.466 62.300 0.002 0.000 0.814 302 V CB 0.090 31.913 31.823 0.001 0.000 1.021 302 V HN 1.175 nan 8.190 nan 0.000 0.440 303 G N 5.154 113.956 108.800 0.004 0.000 2.566 303 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.280 303 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.280 303 G C 0.378 175.282 174.900 0.007 0.000 1.225 303 G CA 0.545 45.649 45.100 0.006 0.000 0.966 303 G HN 0.631 nan 8.290 nan 0.000 0.560 304 D N 1.796 122.201 120.400 0.008 0.000 2.392 304 D HA 0.062 4.701 4.640 -0.003 0.000 0.228 304 D C 1.372 177.677 176.300 0.010 0.000 1.003 304 D CA 0.768 54.775 54.000 0.010 0.000 0.917 304 D CB -0.036 40.770 40.800 0.010 0.000 0.890 304 D HN 0.443 nan 8.370 nan 0.000 0.532 305 R N 0.964 121.468 120.500 0.007 0.000 2.265 305 R HA 0.415 4.753 4.340 -0.003 0.000 0.328 305 R C -0.079 176.223 176.300 0.003 0.000 0.969 305 R CA -0.392 55.711 56.100 0.005 0.000 0.832 305 R CB 1.472 31.774 30.300 0.004 0.000 1.139 305 R HN 0.055 nan 8.270 nan 0.000 0.457 306 Q N 3.005 122.807 119.800 0.002 0.000 2.365 306 Q HA 0.489 4.827 4.340 -0.003 0.000 0.269 306 Q C -0.806 175.188 176.000 -0.010 0.000 1.061 306 Q CA -0.788 55.013 55.803 -0.004 0.000 0.816 306 Q CB 2.859 31.595 28.738 -0.003 0.000 1.325 306 Q HN 0.369 nan 8.270 nan 0.000 0.446 307 L N 1.884 123.098 121.223 -0.015 0.000 2.334 307 L HA 0.663 5.001 4.340 -0.003 0.000 0.276 307 L C -0.827 176.024 176.870 -0.031 0.000 1.014 307 L CA -1.066 53.761 54.840 -0.021 0.000 0.815 307 L CB 1.983 44.032 42.059 -0.017 0.000 1.268 307 L HN 0.318 nan 8.230 nan 0.000 0.428 308 V N 3.104 122.992 119.914 -0.044 0.000 2.540 308 V HA 0.449 4.568 4.120 -0.003 0.000 0.302 308 V C -0.357 175.711 176.094 -0.044 0.000 1.035 308 V CA -0.754 61.511 62.300 -0.059 0.000 0.873 308 V CB 2.069 33.825 31.823 -0.112 0.000 0.992 308 V HN 0.620 nan 8.190 nan 0.000 0.428 309 K N 3.596 123.976 120.400 -0.033 0.000 2.324 309 K HA 0.854 5.172 4.320 -0.003 0.000 0.253 309 K C -1.258 175.332 176.600 -0.015 0.000 0.932 309 K CA -0.494 55.776 56.287 -0.028 0.000 0.799 309 K CB 2.261 34.739 32.500 -0.038 0.000 1.154 309 K HN 0.634 nan 8.250 nan 0.000 0.425 310 V N -0.882 119.027 119.914 -0.009 0.000 3.130 310 V HA 0.983 5.101 4.120 -0.003 0.000 0.310 310 V C -1.422 174.599 176.094 -0.121 0.000 1.158 310 V CA -0.916 61.382 62.300 -0.004 0.000 1.029 310 V CB 1.632 33.604 31.823 0.248 0.000 1.057 310 V HN 0.883 nan 8.190 nan 0.000 0.436 311 A N 1.280 123.913 122.820 -0.312 0.000 2.488 311 A HA 1.045 5.363 4.320 -0.003 0.000 0.298 311 A C -0.457 176.844 177.584 -0.472 0.000 1.044 311 A CA -0.188 51.634 52.037 -0.359 0.000 0.693 311 A CB 1.654 20.393 19.000 -0.434 0.000 1.272 311 A HN 2.567 nan 8.150 nan 0.000 0.402 312 A N 1.040 123.697 122.820 -0.271 0.000 2.398 312 A HA 0.715 5.034 4.320 -0.003 0.000 0.301 312 A C -1.230 176.350 177.584 -0.006 0.000 1.041 312 A CA -0.462 51.518 52.037 -0.094 0.000 0.711 312 A CB 0.560 19.681 19.000 0.201 0.000 1.240 312 A HN 0.865 nan 8.150 nan 0.000 0.420 313 W N 0.898 122.263 121.300 0.108 0.000 2.283 313 W HA 0.596 5.254 4.660 -0.002 0.000 0.341 313 W C -0.238 176.469 176.519 0.314 0.000 1.206 313 W CA 0.507 57.936 57.345 0.139 0.000 1.294 313 W CB 0.798 30.274 29.460 0.028 0.000 1.154 313 W HN 0.686 nan 8.180 nan 0.000 0.613 314 Y N -0.905 119.578 120.300 0.306 0.000 2.480 314 Y HA 0.269 4.816 4.550 -0.005 0.000 0.329 314 Y C -1.074 174.910 175.900 0.140 0.000 1.127 314 Y CA -2.378 55.847 58.100 0.209 0.000 1.037 314 Y CB 0.457 39.019 38.460 0.170 0.000 1.320 314 Y HN 0.315 nan 8.280 nan 0.000 0.446 315 D N 2.808 123.307 120.400 0.165 0.000 2.383 315 D HA 0.056 4.694 4.640 -0.003 0.000 0.245 315 D C 0.718 177.075 176.300 0.095 0.000 1.263 315 D CA 0.270 54.291 54.000 0.035 0.000 0.936 315 D CB 0.161 40.986 40.800 0.041 0.000 1.053 315 D HN 0.836 nan 8.370 nan 0.000 0.507 316 N N 2.848 121.515 118.700 -0.054 0.000 2.247 316 N HA -0.245 4.493 4.740 -0.003 0.000 0.189 316 N C 1.040 176.656 175.510 0.177 0.000 1.009 316 N CA 1.174 54.299 53.050 0.125 0.000 0.872 316 N CB 0.075 38.486 38.487 -0.127 0.000 0.980 316 N HN 0.494 nan 8.380 nan 0.000 0.436 317 E N -0.120 120.137 120.200 0.094 0.000 2.012 317 E HA -0.079 4.270 4.350 -0.003 0.000 0.192 317 E C 1.776 178.465 176.600 0.149 0.000 0.977 317 E CA 1.069 57.536 56.400 0.112 0.000 0.832 317 E CB -0.156 29.568 29.700 0.040 0.000 0.790 317 E HN 0.233 nan 8.360 nan 0.000 0.466 318 M N 0.874 120.531 119.600 0.094 0.000 2.229 318 M HA -0.090 4.388 4.480 -0.003 0.000 0.264 318 M C 2.107 178.464 176.300 0.094 0.000 1.063 318 M CA 1.432 56.779 55.300 0.077 0.000 1.114 318 M CB -0.013 32.609 32.600 0.037 0.000 1.387 318 M HN -0.069 nan 8.290 nan 0.000 0.420 319 S N -0.861 114.929 115.700 0.150 0.000 2.355 319 S HA -0.167 4.301 4.470 -0.003 0.000 0.222 319 S C 1.773 176.480 174.600 0.177 0.000 1.031 319 S CA 1.407 59.718 58.200 0.185 0.000 0.993 319 S CB -0.728 62.648 63.200 0.293 0.000 0.859 319 S HN 0.653 nan 8.310 nan 0.000 0.453 320 Y N 2.597 122.982 120.300 0.142 0.000 2.145 320 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 320 Y C 2.564 178.511 175.900 0.079 0.000 1.145 320 Y CA 1.865 60.037 58.100 0.120 0.000 1.148 320 Y CB -0.948 37.596 38.460 0.139 0.000 0.981 320 Y HN 0.179 nan 8.280 nan 0.000 0.507 321 T N 0.535 115.114 114.554 0.041 0.000 2.821 321 T HA -0.146 4.202 4.350 -0.003 0.000 0.267 321 T C 2.111 176.738 174.700 -0.121 0.000 1.046 321 T CA 1.293 63.371 62.100 -0.037 0.000 1.139 321 T CB -0.714 68.189 68.868 0.059 0.000 0.871 321 T HN 0.483 nan 8.240 nan 0.000 0.454 322 A N 1.427 124.198 122.820 -0.083 0.000 1.902 322 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 322 A C 2.399 179.877 177.584 -0.178 0.000 1.181 322 A CA 1.112 53.083 52.037 -0.110 0.000 0.623 322 A CB -0.468 18.491 19.000 -0.069 0.000 0.818 322 A HN 0.331 nan 8.150 nan 0.000 0.443 323 Q N -0.900 118.797 119.800 -0.172 0.000 2.050 323 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 323 Q C 2.149 177.990 176.000 -0.264 0.000 0.980 323 Q CA 1.427 57.117 55.803 -0.188 0.000 0.840 323 Q CB -0.657 28.012 28.738 -0.115 0.000 0.898 323 Q HN 0.573 nan 8.270 nan 0.000 0.424 324 L N 0.299 121.284 121.223 -0.397 0.000 2.043 324 L HA -0.180 4.158 4.340 -0.003 0.000 0.212 324 L C 2.222 178.982 176.870 -0.183 0.000 1.075 324 L CA 1.412 56.067 54.840 -0.308 0.000 0.752 324 L CB -0.389 41.460 42.059 -0.349 0.000 0.891 324 L HN -0.022 nan 8.230 nan 0.000 0.432 325 V N -1.057 118.741 119.914 -0.193 0.000 2.649 325 V HA -0.136 3.982 4.120 -0.003 0.000 0.248 325 V C 2.549 178.504 176.094 -0.232 0.000 1.054 325 V CA 1.302 63.504 62.300 -0.163 0.000 1.073 325 V CB -0.524 31.218 31.823 -0.135 0.000 0.699 325 V HN 0.404 nan 8.190 nan 0.000 0.463 326 R N 0.002 120.272 120.500 -0.384 0.000 2.070 326 R HA -0.143 4.195 4.340 -0.003 0.000 0.233 326 R C 2.437 178.418 176.300 -0.531 0.000 1.137 326 R CA 2.028 57.687 56.100 -0.736 0.000 0.945 326 R CB -0.820 28.598 30.300 -1.470 0.000 0.845 326 R HN 0.411 nan 8.270 nan 0.000 0.430 327 T N 1.746 116.159 114.554 -0.234 0.000 2.788 327 T HA -0.122 4.226 4.350 -0.003 0.000 0.268 327 T C 1.701 176.456 174.700 0.093 0.000 1.044 327 T CA 1.079 63.254 62.100 0.125 0.000 1.139 327 T CB -0.218 68.736 68.868 0.143 0.000 0.867 327 T HN 0.073 nan 8.240 nan 0.000 0.454 328 L N 1.621 122.837 121.223 -0.012 0.000 1.989 328 L HA -0.057 4.281 4.340 -0.003 0.000 0.211 328 L C 2.615 179.487 176.870 0.004 0.000 1.071 328 L CA 2.230 57.065 54.840 -0.008 0.000 0.749 328 L CB -1.117 40.913 42.059 -0.049 0.000 0.890 328 L HN 0.220 nan 8.230 nan 0.000 0.431 329 A N -1.635 121.169 122.820 -0.027 0.000 1.902 329 A HA -0.294 4.024 4.320 -0.003 0.000 0.217 329 A C 2.324 179.947 177.584 0.066 0.000 1.181 329 A CA 1.885 53.915 52.037 -0.012 0.000 0.623 329 A CB -1.292 17.680 19.000 -0.048 0.000 0.818 329 A HN 0.665 nan 8.150 nan 0.000 0.443 330 Y N -0.124 120.186 120.300 0.015 0.000 2.128 330 Y HA -0.184 4.364 4.550 -0.003 0.000 0.284 330 Y C 2.078 178.027 175.900 0.083 0.000 1.154 330 Y CA 1.968 60.132 58.100 0.106 0.000 1.149 330 Y CB -0.311 38.303 38.460 0.256 0.000 0.976 330 Y HN 0.266 nan 8.280 nan 0.000 0.505 331 L N 0.496 121.822 121.223 0.170 0.000 2.083 331 L HA -0.102 4.236 4.340 -0.003 0.000 0.209 331 L C 2.391 179.249 176.870 -0.021 0.000 1.083 331 L CA 2.074 56.955 54.840 0.070 0.000 0.752 331 L CB -1.185 40.935 42.059 0.101 0.000 0.899 331 L HN 0.259 nan 8.230 nan 0.000 0.433 332 A N -0.855 121.952 122.820 -0.022 0.000 1.902 332 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 332 A C 2.193 179.736 177.584 -0.069 0.000 1.181 332 A CA 1.857 53.867 52.037 -0.045 0.000 0.623 332 A CB -0.606 18.369 19.000 -0.043 0.000 0.818 332 A HN 0.598 nan 8.150 nan 0.000 0.443 333 E N -0.729 119.412 120.200 -0.098 0.000 2.427 333 E HA 0.125 4.473 4.350 -0.003 0.000 0.196 333 E C 0.282 176.791 176.600 -0.151 0.000 1.028 333 E CA -0.263 56.067 56.400 -0.117 0.000 0.864 333 E CB -0.064 29.559 29.700 -0.128 0.000 0.813 333 E HN 0.571 nan 8.360 nan 0.000 0.514 334 L N 0.000 121.113 121.223 -0.183 0.000 2.949 334 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 334 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 334 L CB 0.000 41.949 42.059 -0.184 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502