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 2jj8_1_A DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERXXXXXXXX XXCVPLKYLQ ELHELHEDWL IHXXXPQSCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.715 174.700 0.025 0.000 1.109 12 T CA 0.000 62.105 62.100 0.009 0.000 1.349 12 T CB 0.000 68.872 68.868 0.006 0.000 0.612 13 K N 1.350 121.760 120.400 0.017 0.000 2.174 13 K HA 0.465 4.809 4.320 0.041 0.000 0.275 13 K C -0.720 175.940 176.600 0.100 0.000 1.015 13 K CA -0.681 55.637 56.287 0.052 0.000 0.933 13 K CB 0.867 33.398 32.500 0.051 0.000 1.025 13 K HN 0.298 nan 8.250 nan 0.000 0.463 14 Y N 1.525 121.837 120.300 0.020 0.000 2.610 14 Y HA -0.000 4.574 4.550 0.040 0.000 0.332 14 Y C 0.835 176.778 175.900 0.071 0.000 1.201 14 Y CA 1.208 59.330 58.100 0.037 0.000 1.465 14 Y CB 0.283 38.765 38.460 0.036 0.000 1.283 14 Y HN 0.880 nan 8.280 nan 0.000 0.563 15 A N 3.234 125.682 122.820 -0.621 0.000 3.172 15 A HA -0.316 4.028 4.320 0.041 0.000 0.263 15 A C 0.609 178.117 177.584 -0.127 0.000 1.215 15 A CA 0.960 52.716 52.037 -0.468 0.000 1.065 15 A CB -2.467 16.263 19.000 -0.450 0.000 1.148 15 A HN 0.819 nan 8.150 nan 0.000 0.904 16 E N -0.663 119.453 120.200 -0.140 0.000 2.414 16 E HA 0.365 4.739 4.350 0.041 0.000 0.263 16 E C 1.438 177.910 176.600 -0.213 0.000 1.000 16 E CA 1.136 57.357 56.400 -0.298 0.000 0.914 16 E CB 0.015 29.570 29.700 -0.241 0.000 0.948 16 E HN 1.772 nan 8.360 nan 0.000 0.444 17 G N 3.068 111.722 108.800 -0.242 0.000 2.168 17 G HA2 -0.330 3.654 3.960 0.041 0.000 0.257 17 G HA3 -0.330 3.654 3.960 0.041 0.000 0.257 17 G C 0.706 175.570 174.900 -0.061 0.000 0.997 17 G CA 0.925 45.953 45.100 -0.120 0.000 0.708 17 G HN 0.691 nan 8.290 nan 0.000 0.520 18 T N -3.628 110.899 114.554 -0.046 0.000 3.044 18 T HA 0.485 4.860 4.350 0.041 0.000 0.260 18 T C 0.509 175.215 174.700 0.011 0.000 1.019 18 T CA 0.380 62.463 62.100 -0.028 0.000 0.921 18 T CB 0.582 69.406 68.868 -0.073 0.000 1.053 18 T HN 0.261 nan 8.240 nan 0.000 0.533 19 Q N 2.420 122.249 119.800 0.048 0.000 2.365 19 Q HA 0.533 4.897 4.340 0.041 0.000 0.269 19 Q C -2.663 173.383 176.000 0.077 0.000 1.061 19 Q CA -2.065 53.779 55.803 0.069 0.000 0.816 19 Q CB 2.379 31.177 28.738 0.100 0.000 1.325 19 Q HN 0.285 nan 8.270 nan 0.000 0.446 20 P HA 0.237 nan 4.420 nan 0.000 0.279 20 P C -0.317 177.065 177.300 0.136 0.000 1.276 20 P CA -0.664 62.502 63.100 0.110 0.000 0.801 20 P CB 0.577 32.339 31.700 0.103 0.000 1.127 21 F N 0.715 120.688 119.950 0.039 0.000 2.579 21 F HA -0.006 4.547 4.527 0.043 0.000 0.397 21 F C 0.104 175.928 175.800 0.040 0.000 1.027 21 F CA 1.485 59.509 58.000 0.040 0.000 1.217 21 F CB -0.026 38.992 39.000 0.030 0.000 0.986 21 F HN 0.110 nan 8.300 nan 0.000 0.551 22 T N 6.058 120.416 114.554 -0.325 0.000 2.848 22 T HA 0.560 4.934 4.350 0.041 0.000 0.285 22 T C -0.941 173.657 174.700 -0.170 0.000 0.995 22 T CA -0.633 61.389 62.100 -0.130 0.000 0.970 22 T CB 1.589 70.425 68.868 -0.053 0.000 0.976 22 T HN 0.328 nan 8.240 nan 0.000 0.441 23 V N 4.638 124.544 119.914 -0.012 0.000 2.495 23 V HA 0.508 4.653 4.120 0.041 0.000 0.298 23 V C -0.551 175.576 176.094 0.056 0.000 1.031 23 V CA -0.852 61.466 62.300 0.031 0.000 0.871 23 V CB 1.615 33.490 31.823 0.088 0.000 0.988 23 V HN 0.712 nan 8.190 nan 0.000 0.432 24 L N 5.676 126.951 121.223 0.087 0.000 2.294 24 L HA 0.526 4.891 4.340 0.041 0.000 0.283 24 L C -0.614 176.343 176.870 0.145 0.000 1.015 24 L CA -0.682 54.244 54.840 0.142 0.000 0.831 24 L CB 1.450 43.644 42.059 0.225 0.000 1.217 24 L HN 0.404 nan 8.230 nan 0.000 0.420 25 I N 3.497 124.157 120.570 0.151 0.000 2.363 25 I HA 0.205 4.399 4.170 0.041 0.000 0.292 25 I C 0.525 176.763 176.117 0.202 0.000 1.075 25 I CA 0.108 61.506 61.300 0.164 0.000 1.333 25 I CB 0.107 38.223 38.000 0.193 0.000 1.415 25 I HN 0.578 nan 8.210 nan 0.000 0.502 26 E N 4.238 124.562 120.200 0.207 0.000 2.235 26 E HA 0.866 5.241 4.350 0.041 0.000 0.265 26 E C 0.093 176.864 176.600 0.284 0.000 0.940 26 E CA -0.713 55.865 56.400 0.296 0.000 0.819 26 E CB 2.939 32.818 29.700 0.297 0.000 1.206 26 E HN 0.769 nan 8.360 nan 0.000 0.409 27 G N 1.226 110.181 108.800 0.258 0.000 2.340 27 G HA2 0.026 4.010 3.960 0.041 0.000 0.298 27 G HA3 0.026 4.010 3.960 0.041 0.000 0.298 27 G C -0.829 173.976 174.900 -0.157 0.000 1.498 27 G CA -0.915 44.232 45.100 0.079 0.000 0.847 27 G HN 0.312 nan 8.290 nan 0.000 0.594 28 N N -0.687 117.875 118.700 -0.229 0.000 2.326 28 N HA 0.205 4.970 4.740 0.041 0.000 0.239 28 N C 0.856 176.425 175.510 0.098 0.000 1.301 28 N CA -0.307 52.673 53.050 -0.116 0.000 0.909 28 N CB 0.326 38.802 38.487 -0.018 0.000 1.156 28 N HN 0.445 nan 8.380 nan 0.000 0.462 29 I N 0.678 121.359 120.570 0.186 0.000 2.668 29 I HA 0.021 4.215 4.170 0.041 0.000 0.285 29 I C 1.495 177.709 176.117 0.160 0.000 1.168 29 I CA 0.583 62.020 61.300 0.228 0.000 1.424 29 I CB -0.081 38.097 38.000 0.297 0.000 1.377 29 I HN 0.754 nan 8.210 nan 0.000 0.560 30 G N 4.106 112.988 108.800 0.138 0.000 2.182 30 G HA2 -0.275 3.710 3.960 0.041 0.000 0.248 30 G HA3 -0.275 3.710 3.960 0.041 0.000 0.248 30 G C 0.614 175.560 174.900 0.077 0.000 1.042 30 G CA 0.401 45.562 45.100 0.101 0.000 0.775 30 G HN 0.806 nan 8.290 nan 0.000 0.501 31 S N -0.864 114.881 115.700 0.075 0.000 2.605 31 S HA 0.460 4.954 4.470 0.041 0.000 0.217 31 S C 1.842 176.470 174.600 0.046 0.000 0.958 31 S CA 0.851 59.078 58.200 0.046 0.000 0.919 31 S CB 0.574 63.794 63.200 0.034 0.000 0.780 31 S HN 2.278 nan 8.310 nan 0.000 0.507 32 G N 1.657 110.497 108.800 0.067 0.000 2.149 32 G HA2 -0.264 3.720 3.960 0.041 0.000 0.235 32 G HA3 -0.264 3.720 3.960 0.041 0.000 0.235 32 G C 0.647 175.615 174.900 0.114 0.000 1.018 32 G CA 0.362 45.508 45.100 0.077 0.000 0.728 32 G HN 0.499 nan 8.290 nan 0.000 0.508 33 K N -0.570 119.901 120.400 0.119 0.000 2.057 33 K HA -0.063 4.282 4.320 0.041 0.000 0.207 33 K C 2.640 179.336 176.600 0.160 0.000 1.049 33 K CA 1.833 58.216 56.287 0.159 0.000 0.931 33 K CB -0.222 32.368 32.500 0.150 0.000 0.714 33 K HN 0.417 nan 8.250 nan 0.000 0.440 34 T N 0.529 115.143 114.554 0.100 0.000 2.777 34 T HA -0.114 4.260 4.350 0.041 0.000 0.266 34 T C 1.939 176.656 174.700 0.028 0.000 1.040 34 T CA 1.684 63.820 62.100 0.060 0.000 1.141 34 T CB -0.405 68.482 68.868 0.033 0.000 0.868 34 T HN 0.234 nan 8.240 nan 0.000 0.444 35 T N 1.062 115.624 114.554 0.014 0.000 2.684 35 T HA -0.138 4.237 4.350 0.041 0.000 0.267 35 T C 1.635 176.230 174.700 -0.175 0.000 1.036 35 T CA 1.336 63.384 62.100 -0.086 0.000 1.148 35 T CB -0.562 68.284 68.868 -0.037 0.000 0.863 35 T HN 0.430 nan 8.240 nan 0.000 0.436 36 Y N 1.029 121.283 120.300 -0.078 0.000 2.224 36 Y HA -0.046 4.529 4.550 0.041 0.000 0.289 36 Y C 2.090 178.103 175.900 0.188 0.000 1.146 36 Y CA 0.861 58.987 58.100 0.043 0.000 1.182 36 Y CB -0.372 38.181 38.460 0.155 0.000 0.983 36 Y HN 0.103 nan 8.280 nan 0.000 0.524 37 L N 0.273 121.608 121.223 0.187 0.000 2.156 37 L HA -0.159 4.206 4.340 0.041 0.000 0.208 37 L C 1.905 178.879 176.870 0.173 0.000 1.095 37 L CA 1.345 56.314 54.840 0.215 0.000 0.770 37 L CB -0.626 41.512 42.059 0.131 0.000 0.914 37 L HN 0.147 nan 8.230 nan 0.000 0.439 38 N N -0.833 117.867 118.700 0.000 0.000 2.166 38 N HA -0.208 4.556 4.740 0.041 0.000 0.186 38 N C 1.726 177.189 175.510 -0.077 0.000 1.019 38 N CA 1.131 54.145 53.050 -0.060 0.000 0.856 38 N CB -0.404 38.006 38.487 -0.128 0.000 0.993 38 N HN 0.430 nan 8.380 nan 0.000 0.426 39 H N -0.387 118.605 119.070 -0.129 0.000 2.431 39 H HA -0.103 4.477 4.556 0.041 0.000 0.297 39 H C 1.445 176.535 175.328 -0.396 0.000 1.115 39 H CA 0.879 56.732 56.048 -0.324 0.000 1.277 39 H CB -0.533 28.918 29.762 -0.518 0.000 1.372 39 H HN 0.313 nan 8.280 nan 0.000 0.516 40 F N 0.378 120.313 119.950 -0.025 0.000 2.780 40 F HA 0.029 4.580 4.527 0.042 0.000 0.299 40 F C 2.296 178.039 175.800 -0.095 0.000 1.146 40 F CA 0.292 58.308 58.000 0.028 0.000 1.428 40 F CB 0.096 39.147 39.000 0.085 0.000 1.115 40 F HN 0.043 nan 8.300 nan 0.000 0.583 41 E N 1.599 121.799 120.200 0.001 0.000 2.204 41 E HA -0.188 4.186 4.350 0.041 0.000 0.195 41 E C 2.007 178.524 176.600 -0.138 0.000 0.990 41 E CA 1.045 57.423 56.400 -0.037 0.000 0.821 41 E CB -0.214 29.463 29.700 -0.037 0.000 0.750 41 E HN 0.417 nan 8.360 nan 0.000 0.477 42 K N -0.674 119.510 120.400 -0.360 0.000 2.439 42 K HA -0.137 4.207 4.320 0.041 0.000 0.197 42 K C 0.555 176.939 176.600 -0.361 0.000 1.041 42 K CA 1.063 57.093 56.287 -0.429 0.000 0.970 42 K CB -0.143 32.024 32.500 -0.555 0.000 0.773 42 K HN 0.325 nan 8.250 nan 0.000 0.479 43 Y N 0.705 121.039 120.300 0.056 0.000 2.555 43 Y HA 0.270 4.844 4.550 0.040 0.000 0.259 43 Y C 1.512 177.453 175.900 0.067 0.000 1.179 43 Y CA -1.018 57.122 58.100 0.065 0.000 1.230 43 Y CB 0.462 38.980 38.460 0.096 0.000 1.146 43 Y HN -0.156 nan 8.280 nan 0.000 0.526 44 K N 1.120 121.597 120.400 0.128 0.000 2.209 44 K HA -0.338 4.006 4.320 0.041 0.000 0.220 44 K C 1.060 177.714 176.600 0.090 0.000 1.002 44 K CA 2.267 58.605 56.287 0.085 0.000 0.947 44 K CB -0.368 32.156 32.500 0.040 0.000 0.891 44 K HN 0.460 nan 8.250 nan 0.000 0.476 45 N N 0.603 119.360 118.700 0.094 0.000 2.381 45 N HA -0.097 4.667 4.740 0.041 0.000 0.182 45 N C 0.929 176.485 175.510 0.076 0.000 1.025 45 N CA 1.117 54.212 53.050 0.074 0.000 0.888 45 N CB -0.025 38.502 38.487 0.067 0.000 0.965 45 N HN 0.353 nan 8.380 nan 0.000 0.438 46 D N -0.517 119.945 120.400 0.103 0.000 2.449 46 D HA 0.220 4.884 4.640 0.041 0.000 0.210 46 D C 0.312 176.663 176.300 0.084 0.000 1.094 46 D CA 0.076 54.123 54.000 0.080 0.000 0.846 46 D CB 1.611 42.449 40.800 0.063 0.000 1.003 46 D HN 0.172 nan 8.370 nan 0.000 0.504 47 I N 1.012 121.650 120.570 0.114 0.000 2.509 47 I HA 0.190 4.385 4.170 0.041 0.000 0.293 47 I C -0.201 175.959 176.117 0.072 0.000 1.020 47 I CA -0.849 60.512 61.300 0.102 0.000 1.088 47 I CB 2.875 40.967 38.000 0.153 0.000 1.267 47 I HN -0.110 nan 8.210 nan 0.000 0.430 48 C N 8.015 127.343 119.300 0.047 0.000 2.373 48 C HA 0.488 4.972 4.460 0.041 0.000 0.354 48 C C -0.014 174.981 174.990 0.008 0.000 1.249 48 C CA -0.415 58.620 59.018 0.028 0.000 1.784 48 C CB -1.273 26.482 27.740 0.025 0.000 2.408 48 C HN 0.589 nan 8.230 nan 0.000 0.542 49 L N 7.652 128.879 121.223 0.007 0.000 2.294 49 L HA 0.492 4.856 4.340 0.041 0.000 0.283 49 L C -0.411 176.447 176.870 -0.019 0.000 1.015 49 L CA -0.191 54.644 54.840 -0.009 0.000 0.831 49 L CB 0.913 42.981 42.059 0.015 0.000 1.217 49 L HN 0.516 nan 8.230 nan 0.000 0.420 50 L N 3.601 124.804 121.223 -0.034 0.000 2.318 50 L HA 0.397 4.761 4.340 0.041 0.000 0.277 50 L C 0.560 177.397 176.870 -0.055 0.000 1.008 50 L CA -0.535 54.275 54.840 -0.051 0.000 0.846 50 L CB 1.792 43.812 42.059 -0.067 0.000 1.220 50 L HN 0.600 nan 8.230 nan 0.000 0.423 51 T N -1.089 113.429 114.554 -0.060 0.000 2.860 51 T HA 0.115 4.490 4.350 0.041 0.000 0.299 51 T C 0.251 174.880 174.700 -0.118 0.000 1.045 51 T CA -0.710 61.350 62.100 -0.066 0.000 1.071 51 T CB 1.234 70.062 68.868 -0.067 0.000 0.985 51 T HN 0.539 nan 8.240 nan 0.000 0.537 52 E N 2.192 122.321 120.200 -0.119 0.000 2.652 52 E HA -0.003 4.371 4.350 0.041 0.000 0.255 52 E C -1.862 174.481 176.600 -0.430 0.000 0.952 52 E CA -1.295 54.982 56.400 -0.206 0.000 0.947 52 E CB 0.274 29.888 29.700 -0.143 0.000 0.912 52 E HN 0.420 nan 8.360 nan 0.000 0.489 53 P HA -0.015 nan 4.420 nan 0.000 0.237 53 P C 0.554 177.056 177.300 -1.329 0.000 1.723 53 P CA 0.035 62.717 63.100 -0.696 0.000 0.882 53 P CB 0.003 31.438 31.700 -0.442 0.000 1.810 54 V N -0.912 118.266 119.914 -1.226 0.000 2.380 54 V HA -0.265 3.879 4.120 0.041 0.000 0.251 54 V C 2.324 178.167 176.094 -0.419 0.000 1.063 54 V CA 1.674 63.406 62.300 -0.947 0.000 1.055 54 V CB -0.939 30.640 31.823 -0.407 0.000 0.657 54 V HN 0.229 nan 8.190 nan 0.000 0.455 55 E N 0.847 120.860 120.200 -0.312 0.000 2.058 55 E HA -0.204 4.171 4.350 0.041 0.000 0.194 55 E C 2.244 178.806 176.600 -0.064 0.000 0.997 55 E CA 1.401 57.719 56.400 -0.136 0.000 0.801 55 E CB -0.332 29.300 29.700 -0.113 0.000 0.746 55 E HN 0.646 nan 8.360 nan 0.000 0.450 56 K N -0.122 120.216 120.400 -0.104 0.000 2.032 56 K HA -0.158 4.186 4.320 0.041 0.000 0.209 56 K C 2.083 178.899 176.600 0.361 0.000 1.048 56 K CA 1.426 57.771 56.287 0.097 0.000 0.927 56 K CB -0.247 32.293 32.500 0.067 0.000 0.712 56 K HN 0.221 nan 8.250 nan 0.000 0.441 57 W N 1.189 122.622 121.300 0.222 0.000 2.392 57 W HA -0.067 4.620 4.660 0.045 0.000 0.279 57 W C 1.693 178.316 176.519 0.173 0.000 1.225 57 W CA 0.437 57.963 57.345 0.300 0.000 1.233 57 W CB -0.762 28.893 29.460 0.325 0.000 1.122 57 W HN 0.102 nan 8.180 nan 0.000 0.561 58 R N -0.126 120.532 120.500 0.263 0.000 2.276 58 R HA -0.050 4.314 4.340 0.041 0.000 0.203 58 R C 0.003 176.343 176.300 0.066 0.000 1.017 58 R CA 0.555 56.730 56.100 0.126 0.000 1.010 58 R CB -0.260 30.077 30.300 0.062 0.000 0.900 58 R HN -0.033 nan 8.270 nan 0.000 0.469 59 N N 0.019 118.770 118.700 0.084 0.000 2.710 59 N HA 0.066 4.830 4.740 0.041 0.000 0.244 59 N C -1.694 173.831 175.510 0.025 0.000 1.321 59 N CA -0.145 52.924 53.050 0.032 0.000 0.758 59 N CB 1.269 39.768 38.487 0.021 0.000 1.284 59 N HN -0.251 nan 8.380 nan 0.000 0.530 60 V N 2.811 122.700 119.914 -0.042 0.000 2.320 60 V HA 0.294 4.438 4.120 0.041 0.000 0.265 60 V C 0.403 176.442 176.094 -0.092 0.000 1.048 60 V CA -0.912 61.307 62.300 -0.136 0.000 0.865 60 V CB 0.477 32.074 31.823 -0.377 0.000 1.043 60 V HN 0.635 nan 8.190 nan 0.000 0.474 61 N N 4.724 123.395 118.700 -0.048 0.000 2.701 61 N HA -0.278 4.486 4.740 0.041 0.000 0.257 61 N C 1.303 176.794 175.510 -0.031 0.000 0.969 61 N CA 1.318 54.350 53.050 -0.030 0.000 0.786 61 N CB -0.801 37.669 38.487 -0.029 0.000 0.917 61 N HN 1.361 nan 8.380 nan 0.000 0.541 62 G N -2.839 105.943 108.800 -0.030 0.000 2.279 62 G HA2 -0.314 3.670 3.960 0.041 0.000 0.223 62 G HA3 -0.314 3.670 3.960 0.041 0.000 0.223 62 G C 0.030 174.900 174.900 -0.049 0.000 1.015 62 G CA 0.091 45.171 45.100 -0.032 0.000 0.621 62 G HN 0.388 nan 8.290 nan 0.000 0.506 63 V N 2.394 122.268 119.914 -0.067 0.000 2.530 63 V HA 0.427 4.571 4.120 0.041 0.000 0.282 63 V C 0.474 176.505 176.094 -0.104 0.000 1.048 63 V CA -0.475 61.763 62.300 -0.102 0.000 0.997 63 V CB 1.660 33.412 31.823 -0.119 0.000 0.987 63 V HN 0.424 nan 8.190 nan 0.000 0.477 64 N N 4.590 123.212 118.700 -0.129 0.000 2.645 64 N HA 0.236 5.001 4.740 0.041 0.000 0.233 64 N C 0.769 176.178 175.510 -0.169 0.000 1.058 64 N CA -0.148 52.843 53.050 -0.100 0.000 0.942 64 N CB 0.976 39.411 38.487 -0.087 0.000 1.210 64 N HN 0.696 nan 8.380 nan 0.000 0.512 65 L N 2.276 123.448 121.223 -0.084 0.000 2.141 65 L HA -0.157 4.207 4.340 0.041 0.000 0.209 65 L C 2.001 178.804 176.870 -0.111 0.000 1.094 65 L CA 0.526 55.319 54.840 -0.077 0.000 0.763 65 L CB -0.110 42.058 42.059 0.182 0.000 0.908 65 L HN 0.441 nan 8.230 nan 0.000 0.437 66 L N 0.686 121.895 121.223 -0.024 0.000 1.976 66 L HA -0.214 4.151 4.340 0.041 0.000 0.209 66 L C 2.881 179.595 176.870 -0.259 0.000 1.071 66 L CA 2.620 57.350 54.840 -0.184 0.000 0.746 66 L CB -1.088 41.011 42.059 0.067 0.000 0.890 66 L HN 0.306 nan 8.230 nan 0.000 0.432 67 E N -0.370 119.724 120.200 -0.177 0.000 2.058 67 E HA -0.242 4.133 4.350 0.041 0.000 0.194 67 E C 2.204 178.660 176.600 -0.241 0.000 0.997 67 E CA 1.939 58.233 56.400 -0.177 0.000 0.801 67 E CB -1.231 28.385 29.700 -0.140 0.000 0.746 67 E HN 0.626 nan 8.360 nan 0.000 0.450 68 L N -0.713 120.291 121.223 -0.364 0.000 2.127 68 L HA -0.174 4.191 4.340 0.041 0.000 0.211 68 L C 2.965 179.636 176.870 -0.332 0.000 1.089 68 L CA 1.634 56.147 54.840 -0.544 0.000 0.757 68 L CB -0.207 41.132 42.059 -1.199 0.000 0.899 68 L HN 0.386 nan 8.230 nan 0.000 0.434 69 M N -1.177 118.249 119.600 -0.290 0.000 2.156 69 M HA -0.217 4.287 4.480 0.041 0.000 0.264 69 M C 2.738 178.949 176.300 -0.149 0.000 1.067 69 M CA 2.343 57.528 55.300 -0.191 0.000 1.131 69 M CB -0.633 31.643 32.600 -0.540 0.000 1.368 69 M HN 0.387 nan 8.290 nan 0.000 0.416 70 Y N -0.127 120.055 120.300 -0.196 0.000 2.097 70 Y HA -0.246 4.329 4.550 0.041 0.000 0.282 70 Y C 2.600 178.451 175.900 -0.081 0.000 1.152 70 Y CA 3.425 61.445 58.100 -0.134 0.000 1.136 70 Y CB -1.743 36.641 38.460 -0.127 0.000 0.975 70 Y HN 0.486 nan 8.280 nan 0.000 0.498 71 K N -0.240 120.110 120.400 -0.082 0.000 2.074 71 K HA -0.110 4.234 4.320 0.041 0.000 0.209 71 K C 0.780 177.388 176.600 0.014 0.000 1.048 71 K CA 1.946 58.208 56.287 -0.042 0.000 0.926 71 K CB -0.525 31.936 32.500 -0.065 0.000 0.713 71 K HN 0.724 nan 8.250 nan 0.000 0.444 72 D N -2.145 118.293 120.400 0.064 0.000 2.752 72 D HA 0.256 4.921 4.640 0.041 0.000 0.242 72 D C -2.592 173.803 176.300 0.157 0.000 1.295 72 D CA -1.704 52.371 54.000 0.126 0.000 0.846 72 D CB 1.310 42.229 40.800 0.199 0.000 1.454 72 D HN -0.036 nan 8.370 nan 0.000 0.535 73 P HA -0.127 nan 4.420 nan 0.000 0.215 73 P C 1.441 178.796 177.300 0.092 0.000 1.153 73 P CA 0.874 64.026 63.100 0.087 0.000 0.853 73 P CB 0.373 32.101 31.700 0.046 0.000 0.788 74 K N -0.044 120.393 120.400 0.062 0.000 2.160 74 K HA -0.183 4.162 4.320 0.041 0.000 0.206 74 K C 1.996 178.598 176.600 0.004 0.000 1.047 74 K CA 1.323 57.632 56.287 0.036 0.000 0.930 74 K CB -0.359 32.155 32.500 0.022 0.000 0.720 74 K HN 0.245 nan 8.250 nan 0.000 0.450 75 K N -0.998 119.395 120.400 -0.011 0.000 2.099 75 K HA -0.065 4.279 4.320 0.041 0.000 0.203 75 K C 1.529 177.970 176.600 -0.264 0.000 1.047 75 K CA 0.662 56.845 56.287 -0.172 0.000 0.963 75 K CB 0.103 32.474 32.500 -0.215 0.000 0.759 75 K HN 0.090 nan 8.250 nan 0.000 0.451 76 W N 0.213 121.522 121.300 0.014 0.000 3.107 76 W HA 0.288 4.973 4.660 0.042 0.000 0.293 76 W C 1.815 178.377 176.519 0.073 0.000 1.239 76 W CA 0.134 57.494 57.345 0.025 0.000 1.653 76 W CB 0.383 29.840 29.460 -0.006 0.000 1.068 76 W HN 0.141 nan 8.180 nan 0.000 0.615 77 A N 0.681 123.647 122.820 0.242 0.000 1.908 77 A HA -0.261 4.083 4.320 0.041 0.000 0.218 77 A C 1.905 179.627 177.584 0.229 0.000 1.181 77 A CA 2.142 54.331 52.037 0.254 0.000 0.627 77 A CB -0.741 18.372 19.000 0.189 0.000 0.818 77 A HN 0.267 nan 8.150 nan 0.000 0.445 78 M N 0.898 120.577 119.600 0.131 0.000 2.084 78 M HA -0.072 4.433 4.480 0.041 0.000 0.259 78 M C -0.866 175.469 176.300 0.060 0.000 1.072 78 M CA 2.529 57.870 55.300 0.067 0.000 1.107 78 M CB -1.309 31.302 32.600 0.018 0.000 1.299 78 M HN 0.218 nan 8.290 nan 0.000 0.413 79 P HA -0.171 nan 4.420 nan 0.000 0.217 79 P C 1.789 179.188 177.300 0.166 0.000 1.150 79 P CA 1.481 64.650 63.100 0.115 0.000 0.832 79 P CB -0.643 31.167 31.700 0.183 0.000 0.787 80 F N 1.664 121.673 119.950 0.099 0.000 2.069 80 F HA -0.207 4.344 4.527 0.041 0.000 0.298 80 F C 2.289 178.020 175.800 -0.116 0.000 1.113 80 F CA 1.845 59.852 58.000 0.011 0.000 1.214 80 F CB -1.001 38.005 39.000 0.010 0.000 0.978 80 F HN -0.194 nan 8.300 nan 0.000 0.474 81 Q N -0.115 119.517 119.800 -0.280 0.000 2.119 81 Q HA -0.165 4.199 4.340 0.041 0.000 0.201 81 Q C 2.576 178.361 176.000 -0.359 0.000 0.972 81 Q CA 1.470 57.028 55.803 -0.408 0.000 0.847 81 Q CB -1.060 27.619 28.738 -0.099 0.000 0.903 81 Q HN 0.499 nan 8.270 nan 0.000 0.433 82 S N -0.053 115.500 115.700 -0.245 0.000 2.359 82 S HA -0.201 4.293 4.470 0.041 0.000 0.224 82 S C 1.858 176.292 174.600 -0.275 0.000 1.035 82 S CA 1.140 59.166 58.200 -0.289 0.000 1.018 82 S CB -0.270 62.799 63.200 -0.219 0.000 0.876 82 S HN 0.454 nan 8.310 nan 0.000 0.448 83 Y N 1.906 122.001 120.300 -0.342 0.000 2.242 83 Y HA -0.022 4.551 4.550 0.039 0.000 0.291 83 Y C 2.237 177.906 175.900 -0.386 0.000 1.137 83 Y CA 1.180 59.100 58.100 -0.299 0.000 1.181 83 Y CB -0.692 37.658 38.460 -0.183 0.000 0.989 83 Y HN 0.111 nan 8.280 nan 0.000 0.527 84 V N -0.403 119.039 119.914 -0.786 0.000 2.255 84 V HA -0.387 3.757 4.120 0.041 0.000 0.247 84 V C 2.282 178.103 176.094 -0.456 0.000 1.051 84 V CA 2.544 64.304 62.300 -0.900 0.000 1.018 84 V CB -1.270 29.789 31.823 -1.273 0.000 0.641 84 V HN 0.455 nan 8.190 nan 0.000 0.445 85 T N 0.619 114.939 114.554 -0.390 0.000 2.665 85 T HA -0.264 4.111 4.350 0.041 0.000 0.268 85 T C 1.884 176.432 174.700 -0.252 0.000 1.035 85 T CA 2.124 64.072 62.100 -0.254 0.000 1.151 85 T CB -0.459 68.222 68.868 -0.312 0.000 0.862 85 T HN 0.332 nan 8.240 nan 0.000 0.438 86 L N 1.763 122.787 121.223 -0.332 0.000 2.017 86 L HA -0.116 4.248 4.340 0.041 0.000 0.208 86 L C 2.720 179.437 176.870 -0.255 0.000 1.073 86 L CA 2.532 57.200 54.840 -0.287 0.000 0.745 86 L CB -1.476 40.415 42.059 -0.279 0.000 0.894 86 L HN 0.484 nan 8.230 nan 0.000 0.432 87 T N -3.748 110.597 114.554 -0.349 0.000 2.788 87 T HA -0.191 4.183 4.350 0.041 0.000 0.268 87 T C 1.905 176.527 174.700 -0.130 0.000 1.044 87 T CA 1.420 63.385 62.100 -0.225 0.000 1.139 87 T CB -0.411 68.383 68.868 -0.123 0.000 0.867 87 T HN 0.226 nan 8.240 nan 0.000 0.454 88 M N 1.186 120.717 119.600 -0.114 0.000 2.086 88 M HA 0.145 4.650 4.480 0.041 0.000 0.261 88 M C 2.455 178.702 176.300 -0.089 0.000 1.067 88 M CA 1.168 56.387 55.300 -0.134 0.000 1.116 88 M CB -1.439 31.117 32.600 -0.073 0.000 1.348 88 M HN 0.309 nan 8.290 nan 0.000 0.407 89 L N -0.441 120.779 121.223 -0.005 0.000 2.079 89 L HA -0.273 4.091 4.340 0.041 0.000 0.210 89 L C 2.579 179.478 176.870 0.048 0.000 1.081 89 L CA 1.314 56.193 54.840 0.064 0.000 0.752 89 L CB -0.617 41.453 42.059 0.019 0.000 0.896 89 L HN 0.409 nan 8.230 nan 0.000 0.433 90 Q N -0.691 119.098 119.800 -0.018 0.000 2.061 90 Q HA -0.189 4.175 4.340 0.041 0.000 0.204 90 Q C 2.445 178.435 176.000 -0.018 0.000 0.984 90 Q CA 2.035 57.834 55.803 -0.006 0.000 0.846 90 Q CB -0.083 28.631 28.738 -0.039 0.000 0.902 90 Q HN 0.405 nan 8.270 nan 0.000 0.421 91 S N -0.238 115.410 115.700 -0.086 0.000 2.348 91 S HA -0.171 4.323 4.470 0.041 0.000 0.221 91 S C 1.702 176.249 174.600 -0.088 0.000 1.033 91 S CA 1.015 59.142 58.200 -0.122 0.000 1.010 91 S CB -0.397 62.674 63.200 -0.216 0.000 0.891 91 S HN 0.422 nan 8.310 nan 0.000 0.442 92 H N 1.233 120.281 119.070 -0.037 0.000 2.426 92 H HA -0.063 4.517 4.556 0.041 0.000 0.298 92 H C 2.350 177.657 175.328 -0.035 0.000 1.107 92 H CA 1.856 57.875 56.048 -0.049 0.000 1.298 92 H CB -0.539 29.170 29.762 -0.088 0.000 1.377 92 H HN 0.590 nan 8.280 nan 0.000 0.519 93 T N -2.501 112.121 114.554 0.112 0.000 3.054 93 T HA 0.488 4.863 4.350 0.041 0.000 0.255 93 T C 0.955 175.678 174.700 0.038 0.000 1.035 93 T CA 0.172 62.312 62.100 0.067 0.000 0.941 93 T CB 0.078 69.037 68.868 0.153 0.000 1.026 93 T HN 0.339 nan 8.240 nan 0.000 0.533 94 A N 3.759 126.603 122.820 0.040 0.000 2.565 94 A HA 0.491 4.836 4.320 0.041 0.000 0.237 94 A C -2.096 175.497 177.584 0.016 0.000 1.053 94 A CA -0.936 51.118 52.037 0.028 0.000 0.755 94 A CB -0.189 18.818 19.000 0.011 0.000 0.980 94 A HN 0.368 nan 8.150 nan 0.000 0.506 95 P HA 0.508 nan 4.420 nan 0.000 0.279 95 P C -0.347 176.962 177.300 0.014 0.000 1.252 95 P CA -0.147 62.958 63.100 0.008 0.000 0.811 95 P CB 1.503 33.208 31.700 0.008 0.000 1.035 96 T N -0.375 114.189 114.554 0.016 0.000 3.047 96 T HA 0.244 4.618 4.350 0.041 0.000 0.340 96 T C 0.515 175.229 174.700 0.023 0.000 1.421 96 T CA -0.698 61.414 62.100 0.020 0.000 1.090 96 T CB 0.306 69.188 68.868 0.024 0.000 1.292 96 T HN 0.498 nan 8.240 nan 0.000 0.480 97 N N 2.135 120.849 118.700 0.023 0.000 2.336 97 N HA 0.057 4.821 4.740 0.041 0.000 0.189 97 N C 0.079 175.606 175.510 0.029 0.000 1.113 97 N CA -0.564 52.501 53.050 0.024 0.000 0.858 97 N CB 0.349 38.848 38.487 0.020 0.000 0.970 97 N HN 0.257 nan 8.380 nan 0.000 0.471 98 K N 1.449 121.869 120.400 0.034 0.000 2.319 98 K HA 0.117 4.461 4.320 0.041 0.000 0.265 98 K C 0.852 177.481 176.600 0.048 0.000 1.000 98 K CA -0.128 56.183 56.287 0.040 0.000 0.943 98 K CB 0.872 33.399 32.500 0.045 0.000 0.950 98 K HN 0.013 nan 8.250 nan 0.000 0.485 99 K N 0.779 121.208 120.400 0.048 0.000 2.404 99 K HA 0.105 4.450 4.320 0.041 0.000 0.194 99 K C 0.154 176.805 176.600 0.085 0.000 1.023 99 K CA -0.101 56.220 56.287 0.056 0.000 1.094 99 K CB -0.185 32.335 32.500 0.034 0.000 0.841 99 K HN 0.360 nan 8.250 nan 0.000 0.523 100 L N -0.334 120.942 121.223 0.088 0.000 2.505 100 L HA 0.393 4.757 4.340 0.041 0.000 0.259 100 L C -1.894 175.031 176.870 0.091 0.000 0.952 100 L CA -0.460 54.454 54.840 0.124 0.000 0.840 100 L CB 2.058 44.179 42.059 0.103 0.000 1.358 100 L HN -0.165 nan 8.230 nan 0.000 0.409 101 K N 5.015 125.472 120.400 0.095 0.000 2.482 101 K HA 0.703 5.047 4.320 0.041 0.000 0.251 101 K C -1.903 174.707 176.600 0.017 0.000 0.936 101 K CA -0.509 55.805 56.287 0.044 0.000 0.791 101 K CB 1.501 34.028 32.500 0.045 0.000 1.213 101 K HN 0.698 nan 8.250 nan 0.000 0.428 102 I N 4.732 125.281 120.570 -0.034 0.000 2.436 102 I HA 0.384 4.579 4.170 0.041 0.000 0.289 102 I C -0.540 175.551 176.117 -0.043 0.000 1.010 102 I CA -0.812 60.446 61.300 -0.070 0.000 1.098 102 I CB 2.029 39.889 38.000 -0.233 0.000 1.266 102 I HN 0.489 nan 8.210 nan 0.000 0.434 103 M N 4.889 124.485 119.600 -0.007 0.000 2.383 103 M HA 0.335 4.839 4.480 0.041 0.000 0.325 103 M C -0.319 176.004 176.300 0.039 0.000 1.092 103 M CA -0.536 54.760 55.300 -0.007 0.000 0.961 103 M CB 2.244 34.825 32.600 -0.033 0.000 1.672 103 M HN 0.484 nan 8.290 nan 0.000 0.438 104 E N 4.791 125.010 120.200 0.032 0.000 2.105 104 E HA 0.245 4.619 4.350 0.041 0.000 0.285 104 E C -0.541 176.116 176.600 0.095 0.000 1.055 104 E CA -0.038 56.409 56.400 0.078 0.000 0.843 104 E CB 0.519 30.253 29.700 0.057 0.000 1.067 104 E HN 0.544 nan 8.360 nan 0.000 0.398 105 R N 1.055 121.658 120.500 0.171 0.000 3.917 105 R HA -0.189 4.175 4.340 0.041 0.000 0.464 105 R C -0.765 175.637 176.300 0.170 0.000 0.241 105 R CA 1.023 57.259 56.100 0.227 0.000 1.459 105 R CB -1.541 28.902 30.300 0.237 0.000 1.084 105 R HN 0.845 nan 8.270 nan 0.000 0.525 106 S N -1.692 114.122 115.700 0.189 0.000 2.655 106 S HA 0.394 4.889 4.470 0.041 0.000 0.266 106 S C 0.522 175.173 174.600 0.085 0.000 1.149 106 S CA -0.413 57.898 58.200 0.185 0.000 0.818 106 S CB 1.101 64.564 63.200 0.438 0.000 1.130 106 S HN 0.724 nan 8.310 nan 0.000 0.476 107 I N 0.281 120.886 120.570 0.059 0.000 2.361 107 I HA -0.038 4.156 4.170 0.041 0.000 0.251 107 I C 1.605 177.423 176.117 -0.499 0.000 1.133 107 I CA 1.409 62.552 61.300 -0.263 0.000 1.413 107 I CB -0.236 37.526 38.000 -0.397 0.000 1.073 107 I HN 0.673 nan 8.210 nan 0.000 0.424 108 F N 0.669 120.484 119.950 -0.224 0.000 2.146 108 F HA -0.206 4.343 4.527 0.036 0.000 0.298 108 F C 2.845 178.151 175.800 -0.823 0.000 1.096 108 F CA 1.312 58.962 58.000 -0.583 0.000 1.275 108 F CB -0.854 38.028 39.000 -0.196 0.000 1.008 108 F HN 0.125 nan 8.300 nan 0.000 0.480 109 S N 0.707 116.255 115.700 -0.254 0.000 2.368 109 S HA -0.167 4.327 4.470 0.041 0.000 0.224 109 S C 2.255 176.820 174.600 -0.058 0.000 1.029 109 S CA 0.728 58.809 58.200 -0.199 0.000 0.988 109 S CB -1.096 62.278 63.200 0.290 0.000 0.838 109 S HN 0.308 nan 8.310 nan 0.000 0.462 110 A N 2.533 125.340 122.820 -0.022 0.000 1.908 110 A HA -0.152 4.192 4.320 0.041 0.000 0.218 110 A C 2.303 179.818 177.584 -0.115 0.000 1.181 110 A CA 1.798 53.838 52.037 0.005 0.000 0.627 110 A CB -0.713 18.236 19.000 -0.085 0.000 0.818 110 A HN 0.567 nan 8.150 nan 0.000 0.445 111 R N -1.751 118.460 120.500 -0.483 0.000 2.055 111 R HA -0.081 4.283 4.340 0.041 0.000 0.228 111 R C 2.030 178.048 176.300 -0.471 0.000 1.143 111 R CA 1.682 57.317 56.100 -0.776 0.000 0.945 111 R CB -0.454 28.837 30.300 -1.681 0.000 0.841 111 R HN 0.619 nan 8.270 nan 0.000 0.429 112 Y N -0.632 119.377 120.300 -0.484 0.000 2.395 112 Y HA -0.142 4.427 4.550 0.031 0.000 0.293 112 Y C 2.363 178.035 175.900 -0.380 0.000 1.123 112 Y CA 0.254 58.070 58.100 -0.474 0.000 1.227 112 Y CB 0.217 38.191 38.460 -0.811 0.000 1.012 112 Y HN 0.221 nan 8.280 nan 0.000 0.552 113 C N -1.651 117.486 119.300 -0.272 0.000 2.598 113 C HA 0.078 4.563 4.460 0.041 0.000 0.291 113 C C 2.283 177.099 174.990 -0.291 0.000 1.437 113 C CA -0.145 58.655 59.018 -0.363 0.000 1.864 113 C CB -1.126 26.212 27.740 -0.671 0.000 2.068 113 C HN 0.371 nan 8.230 nan 0.000 0.618 114 F N 1.288 121.212 119.950 -0.043 0.000 2.163 114 F HA -0.060 4.490 4.527 0.038 0.000 0.297 114 F C 2.438 178.287 175.800 0.082 0.000 1.094 114 F CA 1.264 59.295 58.000 0.051 0.000 1.290 114 F CB -0.907 38.144 39.000 0.086 0.000 1.017 114 F HN -0.051 nan 8.300 nan 0.000 0.483 115 V N -0.073 119.973 119.914 0.221 0.000 2.307 115 V HA -0.244 3.900 4.120 0.041 0.000 0.245 115 V C 2.392 178.611 176.094 0.208 0.000 1.045 115 V CA 2.067 64.503 62.300 0.227 0.000 1.024 115 V CB -0.437 31.534 31.823 0.246 0.000 0.651 115 V HN 0.226 nan 8.190 nan 0.000 0.449 116 E N 0.833 121.114 120.200 0.135 0.000 2.110 116 E HA -0.231 4.144 4.350 0.041 0.000 0.193 116 E C 2.037 178.649 176.600 0.020 0.000 0.988 116 E CA 1.795 58.241 56.400 0.077 0.000 0.804 116 E CB -0.577 29.148 29.700 0.042 0.000 0.745 116 E HN 0.640 nan 8.360 nan 0.000 0.458 117 N N -0.725 117.989 118.700 0.024 0.000 2.142 117 N HA -0.131 4.634 4.740 0.041 0.000 0.186 117 N C 1.826 177.391 175.510 0.092 0.000 1.023 117 N CA 1.298 54.364 53.050 0.027 0.000 0.852 117 N CB -0.084 38.390 38.487 -0.021 0.000 0.998 117 N HN 0.261 nan 8.380 nan 0.000 0.424 118 M N 0.425 120.113 119.600 0.147 0.000 2.296 118 M HA -0.113 4.392 4.480 0.041 0.000 0.265 118 M C 2.313 178.670 176.300 0.095 0.000 1.064 118 M CA 0.983 56.378 55.300 0.159 0.000 1.109 118 M CB -0.082 32.642 32.600 0.207 0.000 1.396 118 M HN 0.128 nan 8.290 nan 0.000 0.430 119 R N 0.458 120.984 120.500 0.044 0.000 2.070 119 R HA -0.136 4.228 4.340 0.041 0.000 0.233 119 R C 2.189 178.452 176.300 -0.062 0.000 1.137 119 R CA 1.686 57.743 56.100 -0.072 0.000 0.945 119 R CB -0.094 29.995 30.300 -0.351 0.000 0.845 119 R HN 0.262 nan 8.270 nan 0.000 0.430 120 R N 0.679 121.148 120.500 -0.050 0.000 2.112 120 R HA -0.156 4.208 4.340 0.041 0.000 0.242 120 R C 1.812 178.116 176.300 0.006 0.000 1.137 120 R CA 2.039 58.123 56.100 -0.027 0.000 0.944 120 R CB -0.557 29.733 30.300 -0.015 0.000 0.857 120 R HN 0.590 nan 8.270 nan 0.000 0.435 121 N N -0.110 118.613 118.700 0.039 0.000 2.370 121 N HA -0.018 4.746 4.740 0.041 0.000 0.198 121 N C 0.580 176.115 175.510 0.043 0.000 1.156 121 N CA 0.715 53.796 53.050 0.051 0.000 0.839 121 N CB 0.678 39.217 38.487 0.087 0.000 0.989 121 N HN 0.300 nan 8.380 nan 0.000 0.468 122 G N 0.579 109.398 108.800 0.032 0.000 2.203 122 G HA2 -0.342 3.642 3.960 0.041 0.000 0.263 122 G HA3 -0.342 3.642 3.960 0.041 0.000 0.263 122 G C 0.813 175.741 174.900 0.046 0.000 1.012 122 G CA 0.667 45.785 45.100 0.031 0.000 0.749 122 G HN 0.434 nan 8.290 nan 0.000 0.512 123 S N -0.846 114.894 115.700 0.066 0.000 2.383 123 S HA 0.102 4.597 4.470 0.041 0.000 0.227 123 S C 1.219 175.870 174.600 0.085 0.000 1.026 123 S CA 0.694 58.941 58.200 0.077 0.000 0.981 123 S CB 0.034 63.296 63.200 0.103 0.000 0.818 123 S HN 0.496 nan 8.310 nan 0.000 0.472 124 L N 2.548 123.830 121.223 0.099 0.000 2.259 124 L HA 0.309 4.674 4.340 0.041 0.000 0.288 124 L C 0.160 177.085 176.870 0.093 0.000 1.051 124 L CA -0.388 54.520 54.840 0.114 0.000 0.824 124 L CB 0.826 42.991 42.059 0.178 0.000 1.206 124 L HN 0.150 nan 8.230 nan 0.000 0.429 125 E N 1.407 121.651 120.200 0.074 0.000 2.409 125 E HA -0.072 4.302 4.350 0.041 0.000 0.257 125 E C 0.445 177.101 176.600 0.094 0.000 1.150 125 E CA -0.335 56.102 56.400 0.061 0.000 0.942 125 E CB 0.771 30.495 29.700 0.039 0.000 0.979 125 E HN 0.414 nan 8.360 nan 0.000 0.447 126 Q N 1.486 121.333 119.800 0.079 0.000 2.096 126 Q HA -0.191 4.173 4.340 0.041 0.000 0.208 126 Q C 1.945 178.028 176.000 0.138 0.000 0.993 126 Q CA 2.376 58.246 55.803 0.113 0.000 0.862 126 Q CB -0.796 27.985 28.738 0.072 0.000 0.915 126 Q HN 0.781 nan 8.270 nan 0.000 0.416 127 G N -0.687 108.163 108.800 0.083 0.000 2.422 127 G HA2 -0.249 3.736 3.960 0.041 0.000 0.218 127 G HA3 -0.249 3.736 3.960 0.041 0.000 0.218 127 G C 1.369 176.306 174.900 0.060 0.000 1.146 127 G CA 0.990 46.126 45.100 0.059 0.000 0.769 127 G HN 0.361 nan 8.290 nan 0.000 0.547 128 M N -0.997 118.648 119.600 0.075 0.000 2.077 128 M HA 0.033 4.537 4.480 0.041 0.000 0.261 128 M C 2.320 178.678 176.300 0.098 0.000 1.070 128 M CA 1.330 56.673 55.300 0.072 0.000 1.125 128 M CB -0.432 32.211 32.600 0.071 0.000 1.339 128 M HN 0.316 nan 8.290 nan 0.000 0.409 129 Y N 1.547 121.875 120.300 0.046 0.000 2.114 129 Y HA -0.328 4.234 4.550 0.019 0.000 0.282 129 Y C 2.059 178.001 175.900 0.070 0.000 1.165 129 Y CA 1.898 60.037 58.100 0.064 0.000 1.148 129 Y CB -0.531 37.966 38.460 0.063 0.000 0.972 129 Y HN 0.279 nan 8.280 nan 0.000 0.504 130 N N -0.548 118.123 118.700 -0.048 0.000 2.166 130 N HA -0.148 4.617 4.740 0.041 0.000 0.186 130 N C 1.759 177.198 175.510 -0.119 0.000 1.019 130 N CA 1.872 54.849 53.050 -0.121 0.000 0.856 130 N CB -0.707 37.793 38.487 0.022 0.000 0.993 130 N HN 0.430 nan 8.380 nan 0.000 0.426 131 T N 1.943 116.465 114.554 -0.054 0.000 2.737 131 T HA 0.011 4.386 4.350 0.041 0.000 0.265 131 T C 2.172 176.889 174.700 0.028 0.000 1.038 131 T CA 0.633 62.730 62.100 -0.004 0.000 1.144 131 T CB -0.242 68.651 68.868 0.041 0.000 0.866 131 T HN 0.130 nan 8.240 nan 0.000 0.434 132 L N 0.780 121.964 121.223 -0.065 0.000 2.042 132 L HA -0.103 4.261 4.340 0.041 0.000 0.210 132 L C 2.935 179.672 176.870 -0.221 0.000 1.076 132 L CA 1.181 55.910 54.840 -0.184 0.000 0.749 132 L CB -0.528 41.426 42.059 -0.176 0.000 0.893 132 L HN 0.143 nan 8.230 nan 0.000 0.432 133 E N -0.052 120.031 120.200 -0.193 0.000 2.077 133 E HA -0.187 4.187 4.350 0.041 0.000 0.193 133 E C 2.189 178.797 176.600 0.012 0.000 0.989 133 E CA 0.914 57.273 56.400 -0.068 0.000 0.800 133 E CB -0.077 29.443 29.700 -0.300 0.000 0.746 133 E HN 0.397 nan 8.360 nan 0.000 0.452 134 E N -0.199 119.974 120.200 -0.047 0.000 2.085 134 E HA -0.183 4.191 4.350 0.041 0.000 0.194 134 E C 1.998 178.580 176.600 -0.029 0.000 0.994 134 E CA 0.696 57.062 56.400 -0.057 0.000 0.801 134 E CB -0.499 29.119 29.700 -0.136 0.000 0.743 134 E HN 0.394 nan 8.360 nan 0.000 0.453 135 W N 0.316 121.541 121.300 -0.124 0.000 2.335 135 W HA -0.205 4.481 4.660 0.043 0.000 0.311 135 W C 2.290 178.756 176.519 -0.089 0.000 1.213 135 W CA 1.160 58.429 57.345 -0.127 0.000 1.274 135 W CB -0.735 28.558 29.460 -0.278 0.000 1.148 135 W HN 0.189 nan 8.180 nan 0.000 0.498 136 Y N 0.316 120.726 120.300 0.184 0.000 2.151 136 Y HA -0.318 4.249 4.550 0.028 0.000 0.284 136 Y C 2.313 178.246 175.900 0.056 0.000 1.166 136 Y CA 1.562 59.693 58.100 0.052 0.000 1.163 136 Y CB -0.471 37.959 38.460 -0.051 0.000 0.974 136 Y HN -0.089 nan 8.280 nan 0.000 0.511 137 K N -0.807 119.723 120.400 0.217 0.000 2.057 137 K HA -0.173 4.171 4.320 0.041 0.000 0.206 137 K C 1.828 178.507 176.600 0.132 0.000 1.050 137 K CA 1.501 57.874 56.287 0.142 0.000 0.935 137 K CB -0.379 32.183 32.500 0.104 0.000 0.715 137 K HN 0.213 nan 8.250 nan 0.000 0.439 138 F N 1.693 121.651 119.950 0.013 0.000 2.259 138 F HA -0.052 4.495 4.527 0.032 0.000 0.298 138 F C 1.723 177.559 175.800 0.060 0.000 1.088 138 F CA 0.936 58.926 58.000 -0.017 0.000 1.358 138 F CB -0.022 38.887 39.000 -0.152 0.000 1.040 138 F HN -0.120 nan 8.300 nan 0.000 0.505 139 I N 0.963 121.595 120.570 0.103 0.000 2.226 139 I HA -0.301 3.893 4.170 0.041 0.000 0.245 139 I C 2.386 178.466 176.117 -0.061 0.000 1.100 139 I CA 1.835 63.153 61.300 0.030 0.000 1.374 139 I CB -0.640 37.444 38.000 0.141 0.000 1.057 139 I HN 0.265 nan 8.210 nan 0.000 0.413 140 E N 1.012 121.205 120.200 -0.011 0.000 2.204 140 E HA -0.238 4.137 4.350 0.041 0.000 0.194 140 E C 1.647 178.215 176.600 -0.053 0.000 0.989 140 E CA 1.108 57.503 56.400 -0.008 0.000 0.824 140 E CB -0.358 29.373 29.700 0.051 0.000 0.756 140 E HN 0.587 nan 8.360 nan 0.000 0.477 141 E N 0.868 120.984 120.200 -0.139 0.000 2.216 141 E HA -0.082 4.293 4.350 0.041 0.000 0.192 141 E C 1.936 178.404 176.600 -0.221 0.000 0.988 141 E CA 1.391 57.691 56.400 -0.167 0.000 0.834 141 E CB 0.233 29.817 29.700 -0.194 0.000 0.772 141 E HN 0.394 nan 8.360 nan 0.000 0.479 142 S N -0.563 114.931 115.700 -0.343 0.000 2.539 142 S HA 0.207 4.701 4.470 0.041 0.000 0.226 142 S C 0.684 175.238 174.600 -0.077 0.000 1.054 142 S CA -0.360 57.656 58.200 -0.307 0.000 0.910 142 S CB 0.476 63.270 63.200 -0.677 0.000 0.818 142 S HN -0.031 nan 8.310 nan 0.000 0.490 143 I N 2.610 123.156 120.570 -0.039 0.000 2.406 143 I HA 0.351 4.545 4.170 0.041 0.000 0.290 143 I C -0.642 175.523 176.117 0.080 0.000 0.999 143 I CA -0.877 60.475 61.300 0.086 0.000 1.124 143 I CB 1.632 39.689 38.000 0.095 0.000 1.289 143 I HN 0.219 nan 8.210 nan 0.000 0.441 144 H N 6.454 125.532 119.070 0.014 0.000 2.878 144 H HA 0.306 4.886 4.556 0.040 0.000 0.290 144 H C -1.087 174.218 175.328 -0.038 0.000 1.065 144 H CA -0.131 55.905 56.048 -0.019 0.000 1.477 144 H CB 0.692 30.433 29.762 -0.036 0.000 1.484 144 H HN 0.241 nan 8.280 nan 0.000 0.504 145 V N 6.588 126.216 119.914 -0.475 0.000 2.304 145 V HA 0.084 4.229 4.120 0.041 0.000 0.269 145 V C 0.211 175.953 176.094 -0.587 0.000 1.036 145 V CA -0.820 61.161 62.300 -0.532 0.000 0.840 145 V CB 0.478 31.994 31.823 -0.511 0.000 1.036 145 V HN 0.768 nan 8.190 nan 0.000 0.466 146 Q N 3.712 123.145 119.800 -0.612 0.000 2.271 146 Q HA 0.511 4.876 4.340 0.041 0.000 0.273 146 Q C -0.148 175.786 176.000 -0.110 0.000 1.051 146 Q CA 0.458 56.075 55.803 -0.310 0.000 0.901 146 Q CB 0.930 29.613 28.738 -0.091 0.000 1.174 146 Q HN 0.930 nan 8.270 nan 0.000 0.385 147 A N 4.838 127.607 122.820 -0.086 0.000 2.547 147 A HA 0.326 4.670 4.320 0.041 0.000 0.279 147 A C -0.738 176.750 177.584 -0.159 0.000 1.088 147 A CA -0.675 51.328 52.037 -0.057 0.000 0.796 147 A CB 0.910 19.943 19.000 0.055 0.000 1.308 147 A HN 0.873 nan 8.150 nan 0.000 0.415 148 D N 0.866 121.078 120.400 -0.313 0.000 2.380 148 D HA 0.190 4.855 4.640 0.041 0.000 0.212 148 D C -0.253 175.877 176.300 -0.282 0.000 1.021 148 D CA 0.728 54.455 54.000 -0.454 0.000 0.884 148 D CB 0.857 40.932 40.800 -1.209 0.000 1.001 148 D HN 0.396 nan 8.370 nan 0.000 0.506 149 L N 1.006 122.106 121.223 -0.204 0.000 2.543 149 L HA 0.374 4.738 4.340 0.041 0.000 0.265 149 L C -1.725 175.140 176.870 -0.009 0.000 0.945 149 L CA -0.445 54.376 54.840 -0.033 0.000 0.869 149 L CB 2.363 44.495 42.059 0.121 0.000 1.294 149 L HN -0.247 nan 8.230 nan 0.000 0.405 150 I N 5.364 125.920 120.570 -0.024 0.000 2.385 150 I HA 0.420 4.614 4.170 0.041 0.000 0.294 150 I C -0.386 175.740 176.117 0.014 0.000 0.988 150 I CA -0.216 61.074 61.300 -0.017 0.000 1.265 150 I CB 1.423 39.342 38.000 -0.135 0.000 1.388 150 I HN 0.451 nan 8.210 nan 0.000 0.480 151 I N 6.643 127.245 120.570 0.054 0.000 2.328 151 I HA 0.145 4.340 4.170 0.041 0.000 0.287 151 I C -0.981 175.177 176.117 0.069 0.000 1.012 151 I CA -0.723 60.607 61.300 0.049 0.000 1.195 151 I CB 0.804 38.839 38.000 0.058 0.000 1.350 151 I HN 0.442 nan 8.210 nan 0.000 0.464 152 Y N 7.913 128.148 120.300 -0.109 0.000 2.477 152 Y HA 0.359 4.935 4.550 0.043 0.000 0.349 152 Y C -0.247 175.582 175.900 -0.117 0.000 0.977 152 Y CA -1.336 56.696 58.100 -0.112 0.000 1.214 152 Y CB 0.599 38.971 38.460 -0.147 0.000 1.124 152 Y HN 0.382 nan 8.280 nan 0.000 0.521 153 L N 8.074 129.298 121.223 0.001 0.000 2.395 153 L HA 0.292 4.656 4.340 0.041 0.000 0.268 153 L C 0.740 177.411 176.870 -0.332 0.000 1.223 153 L CA -0.080 54.649 54.840 -0.185 0.000 1.093 153 L CB -0.295 41.697 42.059 -0.112 0.000 1.349 153 L HN 0.491 nan 8.230 nan 0.000 0.427 154 R N 2.151 122.197 120.500 -0.758 0.000 2.442 154 R HA 0.271 4.635 4.340 0.041 0.000 0.291 154 R C 0.178 176.300 176.300 -0.296 0.000 1.069 154 R CA 0.255 55.845 56.100 -0.850 0.000 1.022 154 R CB 0.772 30.468 30.300 -1.007 0.000 0.976 154 R HN 0.642 nan 8.270 nan 0.000 0.443 155 T N -0.328 114.156 114.554 -0.117 0.000 2.696 155 T HA 0.462 4.836 4.350 0.041 0.000 0.291 155 T C -0.645 174.011 174.700 -0.074 0.000 1.095 155 T CA -0.835 61.228 62.100 -0.062 0.000 1.026 155 T CB 1.418 70.266 68.868 -0.034 0.000 1.390 155 T HN 0.524 nan 8.240 nan 0.000 0.513 156 S N -0.045 115.583 115.700 -0.120 0.000 2.472 156 S HA 0.564 5.058 4.470 0.041 0.000 0.303 156 S C -2.215 172.272 174.600 -0.187 0.000 1.099 156 S CA -1.472 56.588 58.200 -0.234 0.000 1.077 156 S CB 1.393 64.513 63.200 -0.134 0.000 1.031 156 S HN 0.488 nan 8.310 nan 0.000 0.487 157 P HA -0.173 nan 4.420 nan 0.000 0.216 157 P C 0.903 178.205 177.300 0.004 0.000 1.154 157 P CA 1.477 64.511 63.100 -0.110 0.000 0.865 157 P CB 0.052 31.678 31.700 -0.125 0.000 0.789 158 E N -0.880 119.318 120.200 -0.004 0.000 2.072 158 E HA -0.106 4.269 4.350 0.041 0.000 0.191 158 E C 2.072 178.731 176.600 0.097 0.000 0.985 158 E CA 0.845 57.290 56.400 0.074 0.000 0.801 158 E CB -1.384 28.337 29.700 0.036 0.000 0.750 158 E HN 0.034 nan 8.360 nan 0.000 0.452 159 V N 1.136 121.072 119.914 0.035 0.000 2.343 159 V HA -0.265 3.879 4.120 0.041 0.000 0.247 159 V C 2.235 178.356 176.094 0.046 0.000 1.051 159 V CA 1.812 64.128 62.300 0.028 0.000 1.036 159 V CB -0.881 30.942 31.823 -0.000 0.000 0.654 159 V HN 0.364 nan 8.190 nan 0.000 0.451 160 A N -0.930 121.924 122.820 0.057 0.000 1.940 160 A HA -0.289 4.055 4.320 0.041 0.000 0.219 160 A C 2.172 179.843 177.584 0.146 0.000 1.176 160 A CA 2.124 54.212 52.037 0.086 0.000 0.631 160 A CB -0.796 18.255 19.000 0.085 0.000 0.814 160 A HN 0.604 nan 8.150 nan 0.000 0.446 161 Y N 0.889 121.203 120.300 0.023 0.000 2.097 161 Y HA -0.243 4.332 4.550 0.041 0.000 0.282 161 Y C 2.205 178.123 175.900 0.031 0.000 1.152 161 Y CA 2.047 60.167 58.100 0.034 0.000 1.136 161 Y CB -0.780 37.697 38.460 0.028 0.000 0.975 161 Y HN 0.531 nan 8.280 nan 0.000 0.498 162 E N 0.048 120.191 120.200 -0.096 0.000 2.114 162 E HA -0.237 4.137 4.350 0.041 0.000 0.199 162 E C 0.679 177.194 176.600 -0.142 0.000 1.008 162 E CA 1.632 57.935 56.400 -0.161 0.000 0.810 162 E CB -0.090 29.575 29.700 -0.058 0.000 0.739 162 E HN 0.503 nan 8.360 nan 0.000 0.456 175 V N 1.120 121.159 119.914 0.209 0.000 2.686 175 V HA 0.479 4.624 4.120 0.041 0.000 0.295 175 V C -1.581 174.632 176.094 0.198 0.000 1.055 175 V CA -0.801 61.612 62.300 0.188 0.000 1.050 175 V CB 0.366 32.357 31.823 0.280 0.000 0.984 175 V HN 0.511 nan 8.190 nan 0.000 0.482 176 P HA 0.078 nan 4.420 nan 0.000 0.270 176 P C 0.586 177.856 177.300 -0.051 0.000 1.223 176 P CA -0.365 62.739 63.100 0.007 0.000 0.785 176 P CB 0.535 32.243 31.700 0.013 0.000 0.923 177 L N 2.591 123.638 121.223 -0.294 0.000 2.093 177 L HA -0.094 4.271 4.340 0.041 0.000 0.208 177 L C 2.096 178.917 176.870 -0.082 0.000 1.085 177 L CA 1.940 56.590 54.840 -0.316 0.000 0.755 177 L CB -0.852 40.907 42.059 -0.501 0.000 0.904 177 L HN 0.222 nan 8.230 nan 0.000 0.435 178 K N -1.606 118.775 120.400 -0.031 0.000 2.103 178 K HA -0.277 4.067 4.320 0.041 0.000 0.207 178 K C 2.163 178.824 176.600 0.101 0.000 1.048 178 K CA 1.848 58.153 56.287 0.030 0.000 0.930 178 K CB -0.497 32.023 32.500 0.034 0.000 0.716 178 K HN 0.431 nan 8.250 nan 0.000 0.444 179 Y N 0.962 121.263 120.300 0.002 0.000 2.145 179 Y HA -0.180 4.394 4.550 0.039 0.000 0.286 179 Y C 1.530 177.463 175.900 0.055 0.000 1.145 179 Y CA 1.650 59.773 58.100 0.038 0.000 1.148 179 Y CB -0.192 38.303 38.460 0.059 0.000 0.981 179 Y HN 0.001 nan 8.280 nan 0.000 0.507 180 L N -0.318 120.946 121.223 0.068 0.000 2.131 180 L HA -0.254 4.111 4.340 0.041 0.000 0.210 180 L C 2.449 179.328 176.870 0.016 0.000 1.092 180 L CA 1.498 56.345 54.840 0.012 0.000 0.759 180 L CB -0.586 41.520 42.059 0.079 0.000 0.903 180 L HN 0.255 nan 8.230 nan 0.000 0.435 181 Q N -0.121 119.692 119.800 0.022 0.000 2.046 181 Q HA -0.217 4.148 4.340 0.041 0.000 0.200 181 Q C 2.151 178.195 176.000 0.073 0.000 0.975 181 Q CA 1.548 57.386 55.803 0.058 0.000 0.836 181 Q CB -0.057 28.700 28.738 0.033 0.000 0.896 181 Q HN 0.483 nan 8.270 nan 0.000 0.428 182 E N 0.608 120.814 120.200 0.010 0.000 2.049 182 E HA -0.220 4.155 4.350 0.041 0.000 0.198 182 E C 1.979 178.539 176.600 -0.067 0.000 1.007 182 E CA 1.170 57.555 56.400 -0.025 0.000 0.809 182 E CB -0.151 29.527 29.700 -0.036 0.000 0.749 182 E HN 0.267 nan 8.360 nan 0.000 0.450 183 L N -0.013 121.112 121.223 -0.163 0.000 2.083 183 L HA -0.225 4.139 4.340 0.041 0.000 0.209 183 L C 2.570 179.497 176.870 0.094 0.000 1.083 183 L CA 1.367 56.110 54.840 -0.162 0.000 0.752 183 L CB -0.361 41.504 42.059 -0.324 0.000 0.899 183 L HN 0.258 nan 8.230 nan 0.000 0.433 184 H N -0.002 119.080 119.070 0.020 0.000 2.319 184 H HA -0.181 4.400 4.556 0.042 0.000 0.299 184 H C 2.181 177.573 175.328 0.107 0.000 1.092 184 H CA 1.802 57.897 56.048 0.079 0.000 1.302 184 H CB 0.201 29.990 29.762 0.045 0.000 1.373 184 H HN 0.143 nan 8.280 nan 0.000 0.497 185 E N 0.449 120.661 120.200 0.021 0.000 2.077 185 E HA -0.135 4.239 4.350 0.041 0.000 0.193 185 E C 2.603 179.181 176.600 -0.037 0.000 0.989 185 E CA 1.005 57.391 56.400 -0.023 0.000 0.800 185 E CB -0.347 29.381 29.700 0.047 0.000 0.746 185 E HN 0.535 nan 8.360 nan 0.000 0.452 186 L N -0.168 121.038 121.223 -0.029 0.000 2.046 186 L HA -0.193 4.171 4.340 0.041 0.000 0.208 186 L C 2.414 179.260 176.870 -0.040 0.000 1.077 186 L CA 1.279 56.087 54.840 -0.053 0.000 0.747 186 L CB -0.484 41.504 42.059 -0.118 0.000 0.896 186 L HN 0.168 nan 8.230 nan 0.000 0.432 187 H N -0.553 118.476 119.070 -0.068 0.000 2.353 187 H HA -0.128 4.454 4.556 0.044 0.000 0.300 187 H C 2.309 177.466 175.328 -0.284 0.000 1.090 187 H CA 1.268 57.256 56.048 -0.100 0.000 1.327 187 H CB 0.143 29.818 29.762 -0.146 0.000 1.383 187 H HN 0.218 nan 8.280 nan 0.000 0.508 188 E N 0.561 120.668 120.200 -0.156 0.000 2.051 188 E HA -0.160 4.214 4.350 0.041 0.000 0.192 188 E C 1.712 178.128 176.600 -0.307 0.000 0.991 188 E CA 1.127 57.365 56.400 -0.270 0.000 0.799 188 E CB -0.155 29.370 29.700 -0.290 0.000 0.748 188 E HN 0.564 nan 8.360 nan 0.000 0.449 189 D N -0.042 120.303 120.400 -0.092 0.000 2.104 189 D HA -0.168 4.496 4.640 0.041 0.000 0.194 189 D C 1.687 177.978 176.300 -0.015 0.000 0.994 189 D CA 0.866 54.875 54.000 0.016 0.000 0.830 189 D CB -0.502 40.324 40.800 0.044 0.000 0.959 189 D HN 0.270 nan 8.370 nan 0.000 0.452 190 W N 1.277 122.432 121.300 -0.242 0.000 2.381 190 W HA -0.026 4.662 4.660 0.047 0.000 0.301 190 W C 1.692 178.048 176.519 -0.272 0.000 1.205 190 W CA 1.046 58.217 57.345 -0.289 0.000 1.285 190 W CB -0.407 28.879 29.460 -0.290 0.000 1.133 190 W HN -0.065 nan 8.180 nan 0.000 0.521 191 L N -0.409 120.500 121.223 -0.523 0.000 2.575 191 L HA 0.023 4.387 4.340 0.041 0.000 0.228 191 L C 1.909 178.548 176.870 -0.385 0.000 1.075 191 L CA -0.113 54.301 54.840 -0.709 0.000 0.867 191 L CB -0.191 41.260 42.059 -1.013 0.000 1.097 191 L HN -0.100 nan 8.230 nan 0.000 0.485 192 I N -1.724 118.641 120.570 -0.342 0.000 3.132 192 I HA 0.111 4.305 4.170 0.041 0.000 0.255 192 I C 1.443 177.441 176.117 -0.198 0.000 1.118 192 I CA 0.500 61.630 61.300 -0.283 0.000 1.463 192 I CB -0.831 36.929 38.000 -0.400 0.000 1.356 192 I HN 0.081 nan 8.210 nan 0.000 0.463 198 Q N 0.329 120.107 119.800 -0.036 0.000 2.344 198 Q HA -0.047 4.317 4.340 0.041 0.000 0.320 198 Q C -0.535 175.417 176.000 -0.079 0.000 1.238 198 Q CA 0.592 56.352 55.803 -0.070 0.000 0.798 198 Q CB -1.402 27.279 28.738 -0.094 0.000 0.929 198 Q HN 0.290 nan 8.270 nan 0.000 0.314 199 S N 1.788 117.451 115.700 -0.062 0.000 2.763 199 S HA 0.087 4.581 4.470 0.041 0.000 0.237 199 S C 0.273 174.836 174.600 -0.061 0.000 0.966 199 S CA 0.140 58.308 58.200 -0.053 0.000 1.017 199 S CB -0.128 63.053 63.200 -0.030 0.000 0.780 199 S HN 0.569 nan 8.310 nan 0.000 0.476 200 C N 3.367 122.611 119.300 -0.093 0.000 2.585 200 C HA 0.330 4.814 4.460 0.041 0.000 0.406 200 C C 0.381 175.313 174.990 -0.096 0.000 1.312 200 C CA -0.968 57.990 59.018 -0.101 0.000 1.924 200 C CB -0.411 27.240 27.740 -0.148 0.000 2.578 200 C HN 0.242 nan 8.230 nan 0.000 0.580 201 K N 4.591 124.956 120.400 -0.059 0.000 2.412 201 K HA 0.332 4.677 4.320 0.041 0.000 0.281 201 K C -0.249 176.317 176.600 -0.056 0.000 1.027 201 K CA 0.091 56.354 56.287 -0.040 0.000 0.989 201 K CB 0.884 33.389 32.500 0.009 0.000 0.935 201 K HN 0.614 nan 8.250 nan 0.000 0.475 202 V N 4.002 123.873 119.914 -0.071 0.000 2.547 202 V HA 0.402 4.547 4.120 0.041 0.000 0.299 202 V C -0.353 175.725 176.094 -0.026 0.000 1.040 202 V CA -1.055 61.195 62.300 -0.084 0.000 0.913 202 V CB 1.718 33.449 31.823 -0.154 0.000 0.992 202 V HN 0.523 nan 8.190 nan 0.000 0.449 203 L N 4.875 126.099 121.223 0.000 0.000 2.388 203 L HA 0.549 4.913 4.340 0.041 0.000 0.267 203 L C -0.497 176.380 176.870 0.012 0.000 0.995 203 L CA -0.026 54.824 54.840 0.017 0.000 0.864 203 L CB 1.600 43.684 42.059 0.042 0.000 1.216 203 L HN 0.496 nan 8.230 nan 0.000 0.430 204 V N 5.729 125.640 119.914 -0.006 0.000 2.530 204 V HA 0.334 4.479 4.120 0.041 0.000 0.282 204 V C 0.236 176.270 176.094 -0.101 0.000 1.048 204 V CA -0.259 62.004 62.300 -0.063 0.000 0.997 204 V CB 0.998 32.779 31.823 -0.070 0.000 0.987 204 V HN 0.519 nan 8.190 nan 0.000 0.477 205 L N 3.352 124.473 121.223 -0.170 0.000 2.365 205 L HA 0.523 4.888 4.340 0.041 0.000 0.273 205 L C -0.472 176.291 176.870 -0.178 0.000 1.000 205 L CA -0.745 54.008 54.840 -0.144 0.000 0.819 205 L CB 2.128 44.099 42.059 -0.146 0.000 1.284 205 L HN 0.544 nan 8.230 nan 0.000 0.418 206 D N 2.312 122.642 120.400 -0.116 0.000 2.352 206 D HA 0.308 4.972 4.640 0.041 0.000 0.245 206 D C 0.296 176.547 176.300 -0.081 0.000 1.224 206 D CA -0.086 53.851 54.000 -0.105 0.000 0.879 206 D CB 1.593 42.354 40.800 -0.065 0.000 1.057 206 D HN 0.584 nan 8.370 nan 0.000 0.491 207 A N 4.165 126.927 122.820 -0.098 0.000 2.833 207 A HA 0.215 4.560 4.320 0.041 0.000 0.293 207 A C 0.176 177.740 177.584 -0.034 0.000 1.338 207 A CA -0.507 51.495 52.037 -0.057 0.000 0.959 207 A CB -0.025 18.935 19.000 -0.068 0.000 1.094 207 A HN 0.446 nan 8.150 nan 0.000 0.569 208 D N 0.000 120.380 120.400 -0.034 0.000 6.856 208 D HA 0.000 4.664 4.640 0.041 0.000 0.175 208 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 208 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683