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 3hzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLELKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KSIAVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDKKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 1.736 122.315 120.570 0.015 0.000 2.312 2 I HA 0.282 4.413 4.170 -0.065 0.000 0.290 2 I C 0.090 176.213 176.117 0.011 0.000 1.008 2 I CA -1.062 60.244 61.300 0.011 0.000 1.226 2 I CB 1.854 39.861 38.000 0.011 0.000 1.371 2 I HN 0.187 nan 8.210 nan 0.000 0.468 3 V N 7.570 127.494 119.914 0.015 0.000 2.432 3 V HA 0.368 4.449 4.120 -0.065 0.000 0.275 3 V C 0.300 176.411 176.094 0.028 0.000 1.043 3 V CA -0.414 61.900 62.300 0.023 0.000 0.925 3 V CB 1.366 33.205 31.823 0.026 0.000 0.985 3 V HN 0.567 nan 8.190 nan 0.000 0.466 4 M N 4.857 124.477 119.600 0.033 0.000 2.294 4 M HA 0.523 4.964 4.480 -0.065 0.000 0.335 4 M C -0.108 176.228 176.300 0.061 0.000 1.079 4 M CA -0.325 54.997 55.300 0.037 0.000 0.982 4 M CB 1.582 34.191 32.600 0.014 0.000 1.651 4 M HN 0.789 nan 8.290 nan 0.000 0.437 5 T N 0.829 115.425 114.554 0.069 0.000 2.900 5 T HA 0.778 5.089 4.350 -0.065 0.000 0.295 5 T C -0.640 174.120 174.700 0.100 0.000 1.044 5 T CA -0.840 61.309 62.100 0.081 0.000 0.995 5 T CB 2.504 71.415 68.868 0.071 0.000 1.072 5 T HN 0.650 nan 8.240 nan 0.000 0.473 6 Q N 0.685 120.552 119.800 0.112 0.000 2.433 6 Q HA 0.753 5.055 4.340 -0.065 0.000 0.279 6 Q C -1.172 174.902 176.000 0.124 0.000 1.105 6 Q CA -1.124 54.764 55.803 0.142 0.000 0.815 6 Q CB 2.490 31.327 28.738 0.165 0.000 1.403 6 Q HN 0.814 nan 8.270 nan 0.000 0.435 7 S N 0.900 116.682 115.700 0.137 0.000 2.533 7 S HA 0.614 5.045 4.470 -0.065 0.000 0.271 7 S C -2.778 171.883 174.600 0.101 0.000 1.143 7 S CA -1.277 56.984 58.200 0.101 0.000 0.891 7 S CB 1.550 64.800 63.200 0.085 0.000 1.105 7 S HN 0.350 nan 8.310 nan 0.000 0.468 8 P HA 0.335 nan 4.420 nan 0.000 0.275 8 P C 0.344 177.683 177.300 0.066 0.000 1.266 8 P CA -0.348 62.788 63.100 0.060 0.000 0.793 8 P CB 0.503 32.230 31.700 0.046 0.000 1.074 9 S N -0.959 114.773 115.700 0.054 0.000 2.387 9 S HA 0.005 4.436 4.470 -0.065 0.000 0.226 9 S C 0.996 175.625 174.600 0.049 0.000 1.026 9 S CA 1.039 59.269 58.200 0.051 0.000 0.972 9 S CB -0.390 62.835 63.200 0.041 0.000 0.814 9 S HN 0.791 nan 8.310 nan 0.000 0.477 10 S N 0.160 115.889 115.700 0.047 0.000 2.565 10 S HA 0.759 5.191 4.470 -0.065 0.000 0.269 10 S C -1.089 173.541 174.600 0.049 0.000 1.153 10 S CA -1.157 57.074 58.200 0.052 0.000 0.835 10 S CB 1.713 64.940 63.200 0.045 0.000 1.122 10 S HN 0.483 nan 8.310 nan 0.000 0.462 11 L N -1.639 119.618 121.223 0.058 0.000 2.838 11 L HA 1.032 5.333 4.340 -0.065 0.000 0.266 11 L C -1.470 175.441 176.870 0.067 0.000 1.040 11 L CA -1.299 53.572 54.840 0.052 0.000 0.906 11 L CB 1.147 43.227 42.059 0.036 0.000 1.501 11 L HN 1.159 nan 8.230 nan 0.000 0.407 12 A N 1.203 124.063 122.820 0.067 0.000 2.371 12 A HA 0.901 5.183 4.320 -0.065 0.000 0.311 12 A C -1.129 176.490 177.584 0.058 0.000 1.068 12 A CA -0.605 51.483 52.037 0.086 0.000 0.744 12 A CB 1.959 21.038 19.000 0.131 0.000 1.239 12 A HN 0.644 nan 8.150 nan 0.000 0.435 13 V N 1.109 121.049 119.914 0.044 0.000 2.876 13 V HA 0.508 4.589 4.120 -0.065 0.000 0.312 13 V C 0.337 176.433 176.094 0.003 0.000 1.085 13 V CA -0.698 61.610 62.300 0.013 0.000 0.945 13 V CB 2.230 34.046 31.823 -0.012 0.000 1.017 13 V HN 0.924 nan 8.190 nan 0.000 0.428 14 S N 2.177 117.870 115.700 -0.011 0.000 2.580 14 S HA 0.595 5.026 4.470 -0.065 0.000 0.274 14 S C 0.508 175.085 174.600 -0.039 0.000 1.329 14 S CA -0.067 58.116 58.200 -0.028 0.000 1.036 14 S CB 1.319 64.502 63.200 -0.028 0.000 0.919 14 S HN 1.175 nan 8.310 nan 0.000 0.515 15 A N 1.408 124.200 122.820 -0.047 0.000 2.561 15 A HA 0.467 4.748 4.320 -0.065 0.000 0.234 15 A C 1.542 179.098 177.584 -0.048 0.000 1.055 15 A CA 0.384 52.393 52.037 -0.048 0.000 0.756 15 A CB -1.017 17.954 19.000 -0.048 0.000 0.986 15 A HN 1.800 nan 8.150 nan 0.000 0.505 16 G N 0.843 109.610 108.800 -0.055 0.000 2.225 16 G HA2 -0.181 3.740 3.960 -0.065 0.000 0.254 16 G HA3 -0.181 3.740 3.960 -0.065 0.000 0.254 16 G C 0.132 174.995 174.900 -0.062 0.000 0.988 16 G CA 0.476 45.542 45.100 -0.056 0.000 0.625 16 G HN 0.816 nan 8.290 nan 0.000 0.527 17 E N 0.342 120.505 120.200 -0.062 0.000 2.280 17 E HA 0.488 4.799 4.350 -0.065 0.000 0.261 17 E C 0.238 176.788 176.600 -0.084 0.000 1.088 17 E CA -0.696 55.667 56.400 -0.062 0.000 0.915 17 E CB 1.044 30.716 29.700 -0.047 0.000 1.141 17 E HN 0.392 nan 8.360 nan 0.000 0.433 18 K N 0.645 120.996 120.400 -0.082 0.000 2.174 18 K HA 0.357 4.638 4.320 -0.065 0.000 0.275 18 K C -1.026 175.511 176.600 -0.105 0.000 1.015 18 K CA -0.421 55.803 56.287 -0.105 0.000 0.933 18 K CB 0.848 33.294 32.500 -0.090 0.000 1.025 18 K HN 0.138 nan 8.250 nan 0.000 0.463 19 V N 2.940 122.769 119.914 -0.142 0.000 2.540 19 V HA 0.319 4.401 4.120 -0.065 0.000 0.302 19 V C -0.648 175.349 176.094 -0.162 0.000 1.035 19 V CA -0.726 61.489 62.300 -0.141 0.000 0.873 19 V CB 2.013 33.734 31.823 -0.170 0.000 0.992 19 V HN 0.875 nan 8.190 nan 0.000 0.428 20 T N 6.769 121.250 114.554 -0.122 0.000 2.824 20 T HA 0.735 5.046 4.350 -0.065 0.000 0.282 20 T C -0.418 174.226 174.700 -0.094 0.000 0.993 20 T CA -0.456 61.573 62.100 -0.119 0.000 0.967 20 T CB 1.222 70.045 68.868 -0.074 0.000 0.960 20 T HN 0.751 nan 8.240 nan 0.000 0.441 21 M N 0.534 120.062 119.600 -0.119 0.000 2.550 21 M HA 0.837 5.278 4.480 -0.065 0.000 0.292 21 M C -1.199 175.156 176.300 0.091 0.000 1.221 21 M CA -0.791 54.494 55.300 -0.024 0.000 0.873 21 M CB 2.354 34.933 32.600 -0.035 0.000 1.727 21 M HN 0.322 nan 8.290 nan 0.000 0.459 22 S N 0.987 116.814 115.700 0.211 0.000 2.566 22 S HA 0.803 5.234 4.470 -0.065 0.000 0.298 22 S C -1.451 173.378 174.600 0.382 0.000 1.083 22 S CA -0.711 57.661 58.200 0.287 0.000 0.978 22 S CB 1.972 65.270 63.200 0.164 0.000 1.073 22 S HN 0.870 nan 8.310 nan 0.000 0.491 23 c N 2.795 121.628 118.600 0.389 0.000 2.551 23 c HA 0.729 5.260 4.570 -0.065 0.000 0.332 23 c C -1.022 173.224 174.090 0.260 0.000 1.139 23 c CA -0.653 55.834 56.329 0.263 0.000 1.328 23 c CB 0.415 42.976 42.510 0.084 0.000 1.903 23 c HN 1.023 nan 8.230 nan 0.000 0.459 24 K N 3.637 124.141 120.400 0.175 0.000 2.259 24 K HA 0.702 4.984 4.320 -0.065 0.000 0.252 24 K C -0.654 176.026 176.600 0.134 0.000 0.936 24 K CA -0.067 56.314 56.287 0.157 0.000 0.810 24 K CB 1.846 34.404 32.500 0.097 0.000 1.143 24 K HN 0.764 nan 8.250 nan 0.000 0.427 25 S N 0.978 116.769 115.700 0.151 0.000 2.549 25 S HA 0.155 4.586 4.470 -0.065 0.000 0.297 25 S C 0.767 175.399 174.600 0.054 0.000 1.115 25 S CA -0.488 57.768 58.200 0.095 0.000 1.059 25 S CB 1.305 64.579 63.200 0.122 0.000 1.046 25 S HN 0.698 nan 8.310 nan 0.000 0.506 26 S N 3.705 119.422 115.700 0.029 0.000 2.603 26 S HA 0.120 4.551 4.470 -0.065 0.000 0.229 26 S C 1.250 175.849 174.600 -0.002 0.000 0.972 26 S CA 0.694 58.903 58.200 0.015 0.000 0.935 26 S CB -0.492 62.716 63.200 0.014 0.000 0.769 26 S HN 0.929 nan 8.310 nan 0.000 0.536 27 R N -0.514 120.028 120.500 0.070 0.000 1.228 27 R HA -0.244 4.058 4.340 -0.065 0.000 0.034 27 R C 1.512 177.832 176.300 0.033 0.000 0.957 27 R CA 2.082 58.208 56.100 0.044 0.000 1.982 27 R CB -2.513 27.808 30.300 0.037 0.000 0.191 27 R HN 0.628 nan 8.270 nan 0.000 0.729 28 T N -0.955 113.631 114.554 0.053 0.000 3.023 28 T HA 0.171 4.482 4.350 -0.065 0.000 0.266 28 T C 1.009 175.669 174.700 -0.066 0.000 1.093 28 T CA 1.096 63.188 62.100 -0.013 0.000 1.129 28 T CB -0.082 68.773 68.868 -0.023 0.000 0.899 28 T HN 0.532 nan 8.240 nan 0.000 0.491 29 R N -0.069 120.429 120.500 -0.003 0.000 3.919 29 R HA -0.089 4.212 4.340 -0.065 0.000 0.412 29 R C -0.812 175.455 176.300 -0.055 0.000 1.102 29 R CA 0.726 56.815 56.100 -0.017 0.000 1.082 29 R CB -1.144 29.128 30.300 -0.046 0.000 1.671 29 R HN 0.393 nan 8.270 nan 0.000 0.540 30 K N 0.952 121.305 120.400 -0.079 0.000 2.203 30 K HA 0.318 4.599 4.320 -0.065 0.000 0.251 30 K C -0.264 176.433 176.600 0.161 0.000 0.944 30 K CA -0.830 55.356 56.287 -0.169 0.000 0.829 30 K CB 1.276 33.280 32.500 -0.826 0.000 1.125 30 K HN 0.054 nan 8.250 nan 0.000 0.430 31 N N 1.167 120.015 118.700 0.247 0.000 2.422 31 N HA 0.125 4.826 4.740 -0.065 0.000 0.264 31 N C -0.876 174.877 175.510 0.404 0.000 1.063 31 N CA -0.225 53.064 53.050 0.398 0.000 0.959 31 N CB 0.356 39.120 38.487 0.462 0.000 1.087 31 N HN 0.359 nan 8.380 nan 0.000 0.483 32 Y N 3.025 123.524 120.300 0.331 0.000 2.724 32 Y HA 0.172 4.674 4.550 -0.080 0.000 0.354 32 Y C -0.131 175.762 175.900 -0.011 0.000 1.270 32 Y CA -0.259 57.998 58.100 0.262 0.000 1.902 32 Y CB 0.118 38.757 38.460 0.297 0.000 1.981 32 Y HN 0.294 nan 8.280 nan 0.000 0.428 33 L N 1.867 123.052 121.223 -0.065 0.000 2.438 33 L HA 0.847 5.148 4.340 -0.065 0.000 0.270 33 L C -1.162 175.539 176.870 -0.282 0.000 0.972 33 L CA -0.463 54.153 54.840 -0.373 0.000 0.831 33 L CB 1.530 42.983 42.059 -1.011 0.000 1.273 33 L HN 0.295 nan 8.230 nan 0.000 0.405 34 A N 4.163 126.799 122.820 -0.306 0.000 2.413 34 A HA 0.810 5.091 4.320 -0.065 0.000 0.307 34 A C -2.155 175.219 177.584 -0.350 0.000 1.087 34 A CA -0.512 51.382 52.037 -0.239 0.000 0.750 34 A CB 1.180 20.067 19.000 -0.189 0.000 1.296 34 A HN 0.724 nan 8.150 nan 0.000 0.423 35 W N 0.065 121.233 121.300 -0.219 0.000 2.573 35 W HA 0.674 5.294 4.660 -0.066 0.000 0.326 35 W C -1.166 175.173 176.519 -0.300 0.000 1.049 35 W CA 0.119 57.422 57.345 -0.071 0.000 1.220 35 W CB 1.484 30.955 29.460 0.018 0.000 1.373 35 W HN 0.595 nan 8.180 nan 0.000 0.507 36 Y N 1.190 121.758 120.300 0.448 0.000 2.462 36 Y HA 0.352 4.854 4.550 -0.080 0.000 0.346 36 Y C -0.082 175.992 175.900 0.290 0.000 0.976 36 Y CA -1.345 56.946 58.100 0.318 0.000 1.044 36 Y CB 2.137 40.779 38.460 0.304 0.000 1.230 36 Y HN 0.288 nan 8.280 nan 0.000 0.455 37 Q N 2.854 122.791 119.800 0.229 0.000 2.322 37 Q HA 0.351 4.652 4.340 -0.065 0.000 0.265 37 Q C -1.435 174.541 176.000 -0.040 0.000 0.985 37 Q CA -0.823 54.932 55.803 -0.079 0.000 0.849 37 Q CB 1.627 30.283 28.738 -0.137 0.000 1.274 37 Q HN 0.795 nan 8.270 nan 0.000 0.449 38 Q N 4.080 123.816 119.800 -0.108 0.000 2.401 38 Q HA 0.308 4.609 4.340 -0.065 0.000 0.260 38 Q C -1.232 174.717 176.000 -0.085 0.000 1.034 38 Q CA -0.454 55.334 55.803 -0.026 0.000 0.737 38 Q CB 1.143 29.939 28.738 0.097 0.000 1.227 38 Q HN 0.501 nan 8.270 nan 0.000 0.488 39 K N 3.352 123.711 120.400 -0.069 0.000 2.168 39 K HA 0.316 4.597 4.320 -0.065 0.000 0.258 39 K C -2.406 174.180 176.600 -0.024 0.000 1.010 39 K CA -1.746 54.510 56.287 -0.052 0.000 0.929 39 K CB 0.304 32.784 32.500 -0.034 0.000 0.998 39 K HN 0.404 nan 8.250 nan 0.000 0.479 40 P HA -0.086 nan 4.420 nan 0.000 0.260 40 P C 0.369 177.668 177.300 -0.002 0.000 1.185 40 P CA 1.029 64.129 63.100 0.000 0.000 0.763 40 P CB 0.242 31.945 31.700 0.004 0.000 0.776 41 G N 1.918 110.719 108.800 0.001 0.000 2.155 41 G HA2 -0.269 3.652 3.960 -0.065 0.000 0.257 41 G HA3 -0.269 3.652 3.960 -0.065 0.000 0.257 41 G C 0.056 174.950 174.900 -0.010 0.000 0.983 41 G CA -0.091 45.007 45.100 -0.003 0.000 0.676 41 G HN 0.574 nan 8.290 nan 0.000 0.528 42 Q N -0.321 119.472 119.800 -0.013 0.000 2.306 42 Q HA 0.660 4.961 4.340 -0.065 0.000 0.269 42 Q C 0.037 176.023 176.000 -0.022 0.000 1.053 42 Q CA -0.590 55.203 55.803 -0.016 0.000 0.879 42 Q CB 1.561 30.290 28.738 -0.015 0.000 1.344 42 Q HN 0.238 nan 8.270 nan 0.000 0.464 43 S N 1.619 117.304 115.700 -0.024 0.000 2.603 43 S HA 0.306 4.737 4.470 -0.065 0.000 0.268 43 S C -2.264 172.324 174.600 -0.021 0.000 1.317 43 S CA -0.973 57.205 58.200 -0.036 0.000 1.012 43 S CB 0.193 63.373 63.200 -0.033 0.000 0.926 43 S HN 0.356 nan 8.310 nan 0.000 0.539 44 P HA 0.146 nan 4.420 nan 0.000 0.267 44 P C -0.671 176.684 177.300 0.092 0.000 1.200 44 P CA -0.030 63.086 63.100 0.026 0.000 0.772 44 P CB 0.367 32.028 31.700 -0.066 0.000 0.855 45 K N 2.655 123.147 120.400 0.152 0.000 2.397 45 K HA 0.394 4.675 4.320 -0.065 0.000 0.253 45 K C -1.071 175.643 176.600 0.191 0.000 0.932 45 K CA -1.039 55.328 56.287 0.134 0.000 0.795 45 K CB 1.057 33.580 32.500 0.039 0.000 1.159 45 K HN 0.255 nan 8.250 nan 0.000 0.424 46 L N 6.015 127.333 121.223 0.158 0.000 2.418 46 L HA 0.126 4.427 4.340 -0.065 0.000 0.274 46 L C 0.058 176.881 176.870 -0.078 0.000 1.135 46 L CA 0.494 55.309 54.840 -0.041 0.000 0.870 46 L CB 0.332 42.390 42.059 -0.001 0.000 1.154 46 L HN 0.857 nan 8.230 nan 0.000 0.462 47 L N 5.244 126.385 121.223 -0.136 0.000 2.347 47 L HA 0.287 4.589 4.340 -0.065 0.000 0.196 47 L C 0.032 176.857 176.870 -0.074 0.000 1.072 47 L CA 0.131 54.900 54.840 -0.118 0.000 0.817 47 L CB 0.088 42.077 42.059 -0.116 0.000 1.029 47 L HN 0.467 nan 8.230 nan 0.000 0.478 48 I N -0.590 119.955 120.570 -0.042 0.000 2.619 48 I HA 0.312 4.443 4.170 -0.065 0.000 0.292 48 I C -0.998 175.104 176.117 -0.024 0.000 1.100 48 I CA -0.651 60.629 61.300 -0.033 0.000 1.043 48 I CB 1.798 39.881 38.000 0.137 0.000 1.239 48 I HN 0.034 nan 8.210 nan 0.000 0.420 49 Y N 0.572 120.815 120.300 -0.094 0.000 2.669 49 Y HA 0.603 5.159 4.550 0.010 0.000 0.335 49 Y C -0.412 175.460 175.900 -0.047 0.000 1.116 49 Y CA -1.952 56.020 58.100 -0.213 0.000 1.081 49 Y CB 0.488 38.679 38.460 -0.448 0.000 1.297 49 Y HN 0.654 nan 8.280 nan 0.000 0.484 50 W N 0.927 122.299 121.300 0.119 0.000 5.692 50 W HA -0.210 4.413 4.660 -0.062 0.000 0.371 50 W C 1.215 177.743 176.519 0.014 0.000 1.354 50 W CA 1.098 58.449 57.345 0.009 0.000 0.955 50 W CB -1.537 27.937 29.460 0.023 0.000 2.465 50 W HN 1.292 nan 8.180 nan 0.000 1.554 51 A N -2.330 120.613 122.820 0.204 0.000 3.275 51 A HA -0.466 3.815 4.320 -0.065 0.000 0.241 51 A C 1.564 179.298 177.584 0.250 0.000 0.607 51 A CA 3.028 55.211 52.037 0.243 0.000 1.181 51 A CB -2.048 17.188 19.000 0.393 0.000 1.304 51 A HN 1.348 nan 8.150 nan 0.000 0.682 52 S N -2.871 112.926 115.700 0.161 0.000 2.817 52 S HA 0.395 4.826 4.470 -0.065 0.000 0.262 52 S C 0.279 174.869 174.600 -0.017 0.000 1.051 52 S CA 0.928 59.181 58.200 0.087 0.000 1.185 52 S CB 0.100 63.358 63.200 0.097 0.000 1.152 52 S HN 0.872 nan 8.310 nan 0.000 0.653 53 T N 3.547 118.033 114.554 -0.114 0.000 2.729 53 T HA 0.336 4.647 4.350 -0.065 0.000 0.296 53 T C -0.155 174.264 174.700 -0.467 0.000 0.928 53 T CA -0.262 61.658 62.100 -0.300 0.000 1.045 53 T CB 0.727 69.331 68.868 -0.440 0.000 0.902 53 T HN 0.295 nan 8.240 nan 0.000 0.500 54 R N 2.481 122.834 120.500 -0.244 0.000 2.438 54 R HA 0.143 4.444 4.340 -0.065 0.000 0.287 54 R C 0.364 176.571 176.300 -0.155 0.000 1.077 54 R CA -0.555 55.446 56.100 -0.166 0.000 1.034 54 R CB 0.534 30.802 30.300 -0.054 0.000 0.993 54 R HN 0.581 nan 8.270 nan 0.000 0.459 55 E N 2.214 122.375 120.200 -0.064 0.000 2.392 55 E HA -0.027 4.284 4.350 -0.065 0.000 0.264 55 E C -0.839 175.793 176.600 0.054 0.000 1.024 55 E CA 0.184 56.644 56.400 0.100 0.000 0.903 55 E CB 1.009 30.783 29.700 0.123 0.000 0.963 55 E HN 0.442 nan 8.360 nan 0.000 0.432 56 S N 2.678 118.426 115.700 0.080 0.000 2.549 56 S HA 0.402 4.833 4.470 -0.065 0.000 0.286 56 S C 1.013 175.634 174.600 0.034 0.000 1.314 56 S CA 0.895 59.126 58.200 0.051 0.000 1.062 56 S CB -0.202 63.031 63.200 0.055 0.000 0.865 56 S HN 0.973 nan 8.310 nan 0.000 0.498 57 G N 3.009 111.825 108.800 0.027 0.000 2.279 57 G HA2 -0.229 3.692 3.960 -0.065 0.000 0.223 57 G HA3 -0.229 3.692 3.960 -0.065 0.000 0.223 57 G C 0.070 174.980 174.900 0.016 0.000 1.015 57 G CA -0.052 45.060 45.100 0.020 0.000 0.621 57 G HN 0.956 nan 8.290 nan 0.000 0.506 58 V N 3.543 123.460 119.914 0.005 0.000 2.508 58 V HA 0.400 4.481 4.120 -0.065 0.000 0.281 58 V C -1.330 174.809 176.094 0.076 0.000 1.041 58 V CA -0.983 61.310 62.300 -0.011 0.000 1.016 58 V CB 1.026 32.808 31.823 -0.068 0.000 0.984 58 V HN 0.203 nan 8.190 nan 0.000 0.478 59 P HA 0.039 nan 4.420 nan 0.000 0.264 59 P C 0.161 177.596 177.300 0.225 0.000 1.183 59 P CA -0.049 63.178 63.100 0.212 0.000 0.763 59 P CB 0.377 32.263 31.700 0.311 0.000 0.807 60 D N 2.714 123.177 120.400 0.105 0.000 2.378 60 D HA -0.147 4.454 4.640 -0.065 0.000 0.227 60 D C 1.310 177.620 176.300 0.017 0.000 1.012 60 D CA 0.534 54.572 54.000 0.063 0.000 0.905 60 D CB -0.525 40.291 40.800 0.025 0.000 0.895 60 D HN 0.447 nan 8.370 nan 0.000 0.532 61 R N -0.137 120.346 120.500 -0.029 0.000 2.285 61 R HA 0.005 4.306 4.340 -0.065 0.000 0.213 61 R C -0.235 175.864 176.300 -0.334 0.000 1.068 61 R CA 0.203 56.183 56.100 -0.200 0.000 1.004 61 R CB -0.601 29.523 30.300 -0.292 0.000 0.873 61 R HN 0.069 nan 8.270 nan 0.000 0.467 62 F N 1.546 121.449 119.950 -0.079 0.000 2.411 62 F HA 0.315 4.805 4.527 -0.061 0.000 0.355 62 F C 0.020 175.747 175.800 -0.122 0.000 1.117 62 F CA -0.223 57.706 58.000 -0.118 0.000 1.139 62 F CB 1.971 40.917 39.000 -0.089 0.000 1.120 62 F HN -0.190 nan 8.300 nan 0.000 0.493 63 T N 2.468 117.006 114.554 -0.026 0.000 2.879 63 T HA 0.572 4.883 4.350 -0.065 0.000 0.290 63 T C 0.035 174.675 174.700 -0.099 0.000 0.993 63 T CA -0.865 61.206 62.100 -0.048 0.000 0.975 63 T CB 1.514 70.346 68.868 -0.061 0.000 0.981 63 T HN 0.775 nan 8.240 nan 0.000 0.439 64 G N 1.712 110.481 108.800 -0.051 0.000 2.389 64 G HA2 0.682 4.603 3.960 -0.065 0.000 0.328 64 G HA3 0.682 4.603 3.960 -0.065 0.000 0.328 64 G C -0.442 174.511 174.900 0.088 0.000 1.133 64 G CA -0.523 44.572 45.100 -0.008 0.000 0.891 64 G HN 0.886 nan 8.290 nan 0.000 0.485 65 S N -0.441 115.355 115.700 0.161 0.000 2.688 65 S HA 0.943 5.374 4.470 -0.065 0.000 0.275 65 S C -0.030 174.714 174.600 0.240 0.000 1.175 65 S CA -0.010 58.283 58.200 0.156 0.000 0.818 65 S CB 1.530 64.768 63.200 0.064 0.000 1.157 65 S HN 2.586 nan 8.310 nan 0.000 0.482 66 G N -0.297 108.577 108.800 0.123 0.000 2.555 66 G HA2 0.403 4.324 3.960 -0.065 0.000 0.686 66 G HA3 0.403 4.324 3.960 -0.065 0.000 0.686 66 G C -0.531 174.307 174.900 -0.103 0.000 1.275 66 G CA -0.124 44.954 45.100 -0.037 0.000 0.871 66 G HN 1.879 nan 8.290 nan 0.000 0.603 67 S N -1.032 114.387 115.700 -0.468 0.000 2.567 67 S HA 0.848 5.279 4.470 -0.065 0.000 0.270 67 S C 0.996 175.318 174.600 -0.465 0.000 1.152 67 S CA 1.360 59.387 58.200 -0.289 0.000 0.835 67 S CB 1.006 64.172 63.200 -0.056 0.000 1.115 67 S HN 3.020 nan 8.310 nan 0.000 0.459 68 G N 2.332 111.055 108.800 -0.129 0.000 2.950 68 G HA2 -0.326 3.595 3.960 -0.065 0.000 0.299 68 G HA3 -0.326 3.595 3.960 -0.065 0.000 0.299 68 G C 0.878 175.759 174.900 -0.031 0.000 1.310 68 G CA 1.424 46.487 45.100 -0.062 0.000 0.994 68 G HN 1.966 nan 8.290 nan 0.000 0.575 69 T N -2.005 112.463 114.554 -0.144 0.000 3.044 69 T HA 0.457 4.768 4.350 -0.065 0.000 0.260 69 T C -0.001 174.648 174.700 -0.085 0.000 1.019 69 T CA 1.013 63.108 62.100 -0.007 0.000 0.921 69 T CB 0.614 69.476 68.868 -0.010 0.000 1.053 69 T HN 0.502 nan 8.240 nan 0.000 0.533 70 D N 0.751 120.867 120.400 -0.473 0.000 2.593 70 D HA 0.534 5.135 4.640 -0.065 0.000 0.251 70 D C -1.427 174.501 176.300 -0.620 0.000 1.140 70 D CA -0.282 53.519 54.000 -0.332 0.000 0.855 70 D CB 1.829 42.524 40.800 -0.176 0.000 1.267 70 D HN 0.205 nan 8.370 nan 0.000 0.532 71 F N 0.053 120.094 119.950 0.152 0.000 2.599 71 F HA 0.471 4.964 4.527 -0.056 0.000 0.311 71 F C 0.320 176.333 175.800 0.354 0.000 1.076 71 F CA -0.559 57.592 58.000 0.252 0.000 0.937 71 F CB 2.496 41.666 39.000 0.283 0.000 1.282 71 F HN -0.078 nan 8.300 nan 0.000 0.460 72 T N 2.674 117.530 114.554 0.502 0.000 2.916 72 T HA 0.557 4.868 4.350 -0.065 0.000 0.298 72 T C -1.815 172.839 174.700 -0.078 0.000 1.031 72 T CA -0.485 61.749 62.100 0.224 0.000 0.993 72 T CB 1.935 70.847 68.868 0.072 0.000 1.045 72 T HN 0.448 nan 8.240 nan 0.000 0.454 73 L N 2.846 123.734 121.223 -0.558 0.000 2.313 73 L HA 0.744 5.045 4.340 -0.065 0.000 0.283 73 L C -0.539 176.042 176.870 -0.481 0.000 1.013 73 L CA 0.172 54.480 54.840 -0.887 0.000 0.816 73 L CB 1.560 42.582 42.059 -1.728 0.000 1.236 73 L HN 0.649 nan 8.230 nan 0.000 0.419 74 T N 6.337 120.686 114.554 -0.341 0.000 2.807 74 T HA 0.633 4.944 4.350 -0.065 0.000 0.279 74 T C -0.385 174.134 174.700 -0.302 0.000 0.993 74 T CA -0.132 61.812 62.100 -0.261 0.000 0.970 74 T CB 1.003 69.766 68.868 -0.174 0.000 0.950 74 T HN 0.427 nan 8.240 nan 0.000 0.441 75 I N 3.151 123.518 120.570 -0.338 0.000 2.382 75 I HA 0.339 4.470 4.170 -0.065 0.000 0.286 75 I C 0.665 176.591 176.117 -0.317 0.000 1.002 75 I CA -0.697 60.331 61.300 -0.453 0.000 1.135 75 I CB 1.633 39.296 38.000 -0.562 0.000 1.288 75 I HN 0.631 nan 8.210 nan 0.000 0.448 76 S N 3.125 118.652 115.700 -0.289 0.000 2.632 76 S HA 0.364 4.795 4.470 -0.065 0.000 0.271 76 S C 0.349 174.826 174.600 -0.206 0.000 1.260 76 S CA -0.642 57.438 58.200 -0.200 0.000 1.010 76 S CB 1.249 64.357 63.200 -0.152 0.000 0.965 76 S HN 0.681 nan 8.310 nan 0.000 0.534 77 S N -0.050 115.563 115.700 -0.145 0.000 3.255 77 S HA -0.104 4.327 4.470 -0.065 0.000 0.358 77 S C 0.209 174.723 174.600 -0.145 0.000 0.915 77 S CA 0.211 58.339 58.200 -0.121 0.000 1.335 77 S CB -2.163 60.979 63.200 -0.098 0.000 0.938 77 S HN 0.861 nan 8.310 nan 0.000 0.550 78 V N 3.022 122.852 119.914 -0.139 0.000 2.673 78 V HA 0.043 4.124 4.120 -0.065 0.000 0.303 78 V C 0.943 176.991 176.094 -0.077 0.000 1.046 78 V CA 0.393 62.615 62.300 -0.130 0.000 1.126 78 V CB 0.728 32.492 31.823 -0.099 0.000 0.934 78 V HN 0.697 nan 8.190 nan 0.000 0.487 79 Q N 2.447 122.217 119.800 -0.050 0.000 2.248 79 Q HA 0.581 4.882 4.340 -0.065 0.000 0.263 79 Q C 1.164 177.166 176.000 0.004 0.000 1.007 79 Q CA -0.290 55.502 55.803 -0.018 0.000 0.877 79 Q CB 1.777 30.515 28.738 0.000 0.000 1.315 79 Q HN 0.774 nan 8.270 nan 0.000 0.454 80 A N 1.296 124.112 122.820 -0.006 0.000 1.978 80 A HA -0.252 4.029 4.320 -0.065 0.000 0.220 80 A C 1.700 179.292 177.584 0.013 0.000 1.170 80 A CA 2.106 54.137 52.037 -0.010 0.000 0.636 80 A CB -0.576 18.406 19.000 -0.030 0.000 0.810 80 A HN 0.887 nan 8.150 nan 0.000 0.448 81 E N -0.498 119.720 120.200 0.031 0.000 2.418 81 E HA -0.143 4.168 4.350 -0.065 0.000 0.197 81 E C 0.298 176.955 176.600 0.095 0.000 1.026 81 E CA 0.986 57.415 56.400 0.048 0.000 0.862 81 E CB -0.220 29.512 29.700 0.052 0.000 0.799 81 E HN 0.444 nan 8.360 nan 0.000 0.518 82 D N 0.982 121.460 120.400 0.131 0.000 2.355 82 D HA 0.008 4.609 4.640 -0.065 0.000 0.218 82 D C 0.555 176.999 176.300 0.240 0.000 1.004 82 D CA 0.024 54.172 54.000 0.247 0.000 0.880 82 D CB -0.093 40.851 40.800 0.240 0.000 0.911 82 D HN 0.234 nan 8.370 nan 0.000 0.528 83 L N 0.954 122.254 121.223 0.128 0.000 2.667 83 L HA 0.231 4.532 4.340 -0.065 0.000 0.278 83 L C -0.151 176.754 176.870 0.058 0.000 1.217 83 L CA 0.371 55.268 54.840 0.096 0.000 0.935 83 L CB -0.140 41.938 42.059 0.032 0.000 1.193 83 L HN 0.051 nan 8.230 nan 0.000 0.493 84 A N 3.524 126.369 122.820 0.041 0.000 2.452 84 A HA 0.599 4.880 4.320 -0.065 0.000 0.294 84 A C -1.481 175.999 177.584 -0.174 0.000 1.010 84 A CA -0.355 51.597 52.037 -0.141 0.000 0.613 84 A CB 0.363 19.131 19.000 -0.386 0.000 1.363 84 A HN 0.538 nan 8.150 nan 0.000 0.463 85 V N 0.740 120.504 119.914 -0.250 0.000 2.427 85 V HA 0.534 4.616 4.120 -0.065 0.000 0.286 85 V C -1.170 174.653 176.094 -0.452 0.000 1.034 85 V CA -0.177 61.971 62.300 -0.253 0.000 0.893 85 V CB 0.957 32.651 31.823 -0.216 0.000 0.982 85 V HN 0.672 nan 8.190 nan 0.000 0.452 86 Y N 3.762 123.991 120.300 -0.119 0.000 2.335 86 Y HA 0.606 5.116 4.550 -0.068 0.000 0.338 86 Y C -0.462 175.432 175.900 -0.010 0.000 0.977 86 Y CA -0.536 57.609 58.100 0.075 0.000 1.114 86 Y CB 1.410 39.988 38.460 0.196 0.000 1.182 86 Y HN 0.525 nan 8.280 nan 0.000 0.463 87 Y N 2.116 122.706 120.300 0.484 0.000 2.393 87 Y HA 0.511 5.022 4.550 -0.065 0.000 0.341 87 Y C 0.310 176.396 175.900 0.310 0.000 0.988 87 Y CA -1.195 57.135 58.100 0.383 0.000 1.078 87 Y CB 1.286 39.955 38.460 0.348 0.000 1.203 87 Y HN 0.753 nan 8.280 nan 0.000 0.453 88 c N 2.108 120.737 118.600 0.048 0.000 2.335 88 c HA 0.852 5.383 4.570 -0.065 0.000 0.363 88 c C -0.605 173.399 174.090 -0.144 0.000 1.198 88 c CA -0.994 55.037 56.329 -0.496 0.000 2.279 88 c CB 1.207 42.999 42.510 -1.197 0.000 2.334 88 c HN 0.931 nan 8.230 nan 0.000 0.559 89 K N 1.591 121.819 120.400 -0.288 0.000 2.565 89 K HA 0.357 4.638 4.320 -0.065 0.000 0.251 89 K C -1.296 175.115 176.600 -0.314 0.000 0.956 89 K CA -0.010 56.058 56.287 -0.365 0.000 0.809 89 K CB 1.835 33.981 32.500 -0.591 0.000 1.267 89 K HN 0.998 nan 8.250 nan 0.000 0.438 90 Q N 1.185 120.828 119.800 -0.262 0.000 2.230 90 Q HA 0.385 4.686 4.340 -0.065 0.000 0.248 90 Q C -0.231 175.714 176.000 -0.091 0.000 0.915 90 Q CA -0.231 55.489 55.803 -0.139 0.000 0.900 90 Q CB 1.702 30.396 28.738 -0.073 0.000 1.229 90 Q HN 0.484 nan 8.270 nan 0.000 0.439 91 S N 0.695 116.422 115.700 0.045 0.000 2.952 91 S HA 0.097 4.528 4.470 -0.065 0.000 0.251 91 S C 0.247 174.919 174.600 0.119 0.000 1.021 91 S CA -0.518 57.720 58.200 0.064 0.000 1.067 91 S CB -0.443 62.793 63.200 0.060 0.000 1.002 91 S HN 0.660 nan 8.310 nan 0.000 0.574 92 Y N 2.972 123.248 120.300 -0.041 0.000 2.242 92 Y HA 0.204 4.718 4.550 -0.061 0.000 0.291 92 Y C 0.721 176.494 175.900 -0.212 0.000 1.137 92 Y CA 1.328 59.277 58.100 -0.251 0.000 1.181 92 Y CB 0.069 38.455 38.460 -0.123 0.000 0.989 92 Y HN 0.558 nan 8.280 nan 0.000 0.527 93 N N 0.568 119.281 118.700 0.021 0.000 2.607 93 N HA 0.279 4.980 4.740 -0.065 0.000 0.271 93 N C -0.928 174.569 175.510 -0.022 0.000 1.142 93 N CA -0.125 52.914 53.050 -0.019 0.000 0.810 93 N CB 0.408 38.947 38.487 0.087 0.000 1.306 93 N HN 0.246 nan 8.380 nan 0.000 0.536 94 L N 0.119 121.313 121.223 -0.050 0.000 7.010 94 L HA -0.369 3.933 4.340 -0.065 0.000 0.053 94 L C -0.527 176.310 176.870 -0.056 0.000 1.604 94 L CA 1.003 55.816 54.840 -0.045 0.000 1.640 94 L CB -0.806 41.233 42.059 -0.033 0.000 2.749 94 L HN 0.583 nan 8.230 nan 0.000 1.088 95 R N -1.133 119.322 120.500 -0.076 0.000 2.651 95 R HA 0.714 5.016 4.340 -0.065 0.000 0.278 95 R C -1.417 174.787 176.300 -0.161 0.000 1.010 95 R CA -0.410 55.600 56.100 -0.151 0.000 0.896 95 R CB 2.199 32.375 30.300 -0.207 0.000 1.211 95 R HN 0.470 nan 8.270 nan 0.000 0.456 96 T N 2.171 116.584 114.554 -0.235 0.000 2.991 96 T HA 0.484 4.796 4.350 -0.065 0.000 0.303 96 T C -1.038 173.503 174.700 -0.265 0.000 1.015 96 T CA -0.606 61.401 62.100 -0.154 0.000 1.007 96 T CB 0.632 69.464 68.868 -0.060 0.000 1.034 96 T HN 0.202 nan 8.240 nan 0.000 0.446 97 F N 1.534 121.449 119.950 -0.058 0.000 2.375 97 F HA 0.603 5.094 4.527 -0.060 0.000 0.333 97 F C 1.443 177.257 175.800 0.024 0.000 1.104 97 F CA -0.214 57.761 58.000 -0.041 0.000 1.149 97 F CB 0.846 39.771 39.000 -0.125 0.000 1.190 97 F HN 0.707 nan 8.300 nan 0.000 0.533 98 G N 0.503 109.454 108.800 0.252 0.000 2.653 98 G HA2 0.363 4.284 3.960 -0.065 0.000 0.265 98 G HA3 0.363 4.284 3.960 -0.065 0.000 0.265 98 G C 0.980 176.077 174.900 0.328 0.000 1.237 98 G CA -0.281 44.949 45.100 0.215 0.000 0.946 98 G HN 0.909 nan 8.290 nan 0.000 0.522 99 G N -1.585 107.357 108.800 0.237 0.000 2.813 99 G HA2 0.486 4.408 3.960 -0.065 0.000 0.209 99 G HA3 0.486 4.408 3.960 -0.065 0.000 0.209 99 G C 0.947 175.976 174.900 0.216 0.000 1.150 99 G CA 0.931 46.172 45.100 0.235 0.000 0.785 99 G HN 1.954 nan 8.290 nan 0.000 0.535 100 G N -1.690 107.178 108.800 0.113 0.000 2.675 100 G HA2 0.125 4.046 3.960 -0.065 0.000 0.686 100 G HA3 0.125 4.046 3.960 -0.065 0.000 0.686 100 G C -0.615 174.243 174.900 -0.070 0.000 1.215 100 G CA -0.377 44.563 45.100 -0.266 0.000 0.777 100 G HN 0.548 nan 8.290 nan 0.000 0.638 101 T N 1.260 115.793 114.554 -0.035 0.000 2.812 101 T HA 0.542 4.853 4.350 -0.065 0.000 0.282 101 T C 0.227 174.974 174.700 0.078 0.000 0.990 101 T CA -0.523 61.621 62.100 0.073 0.000 0.960 101 T CB 1.540 70.500 68.868 0.154 0.000 0.948 101 T HN 0.737 nan 8.240 nan 0.000 0.438 102 K N 3.621 124.058 120.400 0.061 0.000 2.262 102 K HA 0.481 4.762 4.320 -0.065 0.000 0.282 102 K C -0.792 175.881 176.600 0.122 0.000 1.066 102 K CA -0.747 55.583 56.287 0.073 0.000 0.901 102 K CB 0.386 32.915 32.500 0.048 0.000 1.089 102 K HN 0.320 nan 8.250 nan 0.000 0.476 103 L N 4.309 125.643 121.223 0.184 0.000 2.265 103 L HA 0.357 4.658 4.340 -0.065 0.000 0.289 103 L C -0.870 176.086 176.870 0.143 0.000 1.033 103 L CA 0.310 55.259 54.840 0.181 0.000 0.814 103 L CB 1.058 43.287 42.059 0.284 0.000 1.203 103 L HN 0.741 nan 8.230 nan 0.000 0.423 104 E N 4.115 124.387 120.200 0.120 0.000 2.264 104 E HA 0.594 4.905 4.350 -0.065 0.000 0.260 104 E C -1.328 175.337 176.600 0.108 0.000 0.961 104 E CA -0.930 55.544 56.400 0.124 0.000 0.834 104 E CB 1.945 31.749 29.700 0.173 0.000 1.230 104 E HN 0.518 nan 8.360 nan 0.000 0.412 105 L N 1.559 122.841 121.223 0.098 0.000 2.322 105 L HA 0.459 4.760 4.340 -0.065 0.000 0.281 105 L C -0.176 176.742 176.870 0.080 0.000 1.014 105 L CA -0.715 54.158 54.840 0.055 0.000 0.815 105 L CB 1.286 43.344 42.059 -0.000 0.000 1.247 105 L HN 0.270 nan 8.230 nan 0.000 0.421 106 K N 3.580 124.006 120.400 0.043 0.000 2.205 106 K HA 0.578 4.859 4.320 -0.065 0.000 0.279 106 K C -0.484 175.989 176.600 -0.211 0.000 1.027 106 K CA -0.453 55.844 56.287 0.017 0.000 0.932 106 K CB 0.965 33.508 32.500 0.071 0.000 1.032 106 K HN 0.722 nan 8.250 nan 0.000 0.466 107 R N 1.607 121.770 120.500 -0.562 0.000 2.906 107 R HA 0.637 4.938 4.340 -0.065 0.000 0.258 107 R C -1.279 174.769 176.300 -0.419 0.000 1.156 107 R CA -1.138 54.677 56.100 -0.475 0.000 0.996 107 R CB 0.548 30.550 30.300 -0.496 0.000 1.259 107 R HN 0.468 nan 8.270 nan 0.000 0.462 108 A N 1.000 123.695 122.820 -0.209 0.000 2.445 108 A HA 0.200 4.481 4.320 -0.065 0.000 0.242 108 A C -0.602 177.005 177.584 0.037 0.000 1.075 108 A CA -0.196 51.808 52.037 -0.055 0.000 0.777 108 A CB -0.171 18.820 19.000 -0.015 0.000 1.013 108 A HN 0.644 nan 8.150 nan 0.000 0.493 109 D N 0.447 120.959 120.400 0.187 0.000 2.472 109 D HA 0.407 5.008 4.640 -0.065 0.000 0.237 109 D C 0.159 176.624 176.300 0.276 0.000 1.141 109 D CA 1.598 55.802 54.000 0.341 0.000 0.875 109 D CB 0.741 41.699 40.800 0.263 0.000 1.192 109 D HN 0.757 nan 8.370 nan 0.000 0.450 110 A N 1.093 124.137 122.820 0.373 0.000 2.398 110 A HA 0.687 4.969 4.320 -0.065 0.000 0.301 110 A C -0.441 177.309 177.584 0.275 0.000 1.041 110 A CA -0.693 51.505 52.037 0.269 0.000 0.711 110 A CB 1.474 20.603 19.000 0.216 0.000 1.240 110 A HN 0.548 nan 8.150 nan 0.000 0.420 111 A N 3.747 126.678 122.820 0.184 0.000 2.388 111 A HA 0.712 4.993 4.320 -0.065 0.000 0.257 111 A C -2.273 175.349 177.584 0.064 0.000 1.095 111 A CA -1.272 50.830 52.037 0.108 0.000 0.791 111 A CB -0.307 18.753 19.000 0.099 0.000 1.029 111 A HN 0.593 nan 8.150 nan 0.000 0.489 112 P HA 0.217 nan 4.420 nan 0.000 0.278 112 P C -0.473 176.851 177.300 0.039 0.000 1.238 112 P CA -0.001 63.124 63.100 0.041 0.000 0.794 112 P CB 0.712 32.309 31.700 -0.172 0.000 0.955 113 T N 2.010 116.614 114.554 0.083 0.000 2.743 113 T HA 0.317 4.628 4.350 -0.065 0.000 0.293 113 T C 0.092 174.837 174.700 0.075 0.000 0.945 113 T CA -0.231 61.909 62.100 0.066 0.000 1.030 113 T CB 0.229 69.142 68.868 0.075 0.000 0.912 113 T HN 0.097 nan 8.240 nan 0.000 0.483 114 V N 3.474 123.410 119.914 0.038 0.000 2.459 114 V HA 0.622 4.703 4.120 -0.065 0.000 0.295 114 V C -0.044 176.064 176.094 0.024 0.000 1.029 114 V CA -0.751 61.565 62.300 0.026 0.000 0.874 114 V CB 1.887 33.682 31.823 -0.046 0.000 0.985 114 V HN 0.919 nan 8.190 nan 0.000 0.438 115 S N 4.776 120.513 115.700 0.062 0.000 2.538 115 S HA 0.700 5.131 4.470 -0.065 0.000 0.288 115 S C -0.682 173.823 174.600 -0.159 0.000 1.108 115 S CA -0.411 57.759 58.200 -0.049 0.000 0.971 115 S CB 1.972 65.252 63.200 0.133 0.000 1.041 115 S HN 0.696 nan 8.310 nan 0.000 0.483 116 I N 2.664 123.019 120.570 -0.359 0.000 2.530 116 I HA 0.675 4.806 4.170 -0.065 0.000 0.297 116 I C -1.879 173.904 176.117 -0.558 0.000 1.011 116 I CA -1.079 60.101 61.300 -0.200 0.000 1.107 116 I CB 1.004 39.055 38.000 0.085 0.000 1.285 116 I HN 0.566 nan 8.210 nan 0.000 0.436 117 F N 6.764 126.736 119.950 0.036 0.000 2.539 117 F HA 0.544 5.032 4.527 -0.065 0.000 0.318 117 F C -2.326 173.345 175.800 -0.215 0.000 1.135 117 F CA -2.078 55.850 58.000 -0.119 0.000 0.915 117 F CB 1.410 40.325 39.000 -0.141 0.000 1.176 117 F HN 0.252 nan 8.300 nan 0.000 0.440 118 P HA 0.286 nan 4.420 nan 0.000 0.276 118 P C -2.641 174.487 177.300 -0.286 0.000 1.261 118 P CA -1.534 61.197 63.100 -0.616 0.000 0.800 118 P CB -0.032 31.088 31.700 -0.966 0.000 1.066 119 P HA 0.054 nan 4.420 nan 0.000 0.268 119 P C -0.110 177.063 177.300 -0.212 0.000 1.205 119 P CA 0.065 62.969 63.100 -0.326 0.000 0.771 119 P CB 0.040 31.404 31.700 -0.561 0.000 0.858 120 S N 0.595 116.203 115.700 -0.153 0.000 2.585 120 S HA 0.092 4.523 4.470 -0.065 0.000 0.273 120 S C 1.527 176.076 174.600 -0.085 0.000 1.339 120 S CA 0.168 58.308 58.200 -0.100 0.000 1.028 120 S CB 0.440 63.592 63.200 -0.081 0.000 0.906 120 S HN 0.516 nan 8.310 nan 0.000 0.528 121 S N 1.192 116.860 115.700 -0.054 0.000 2.382 121 S HA -0.206 4.225 4.470 -0.065 0.000 0.228 121 S C 1.677 176.256 174.600 -0.036 0.000 1.027 121 S CA 1.056 59.235 58.200 -0.034 0.000 0.991 121 S CB -0.829 62.360 63.200 -0.017 0.000 0.823 121 S HN 0.884 nan 8.310 nan 0.000 0.469 122 E N 1.514 121.690 120.200 -0.039 0.000 2.110 122 E HA -0.273 4.039 4.350 -0.065 0.000 0.193 122 E C 2.209 178.782 176.600 -0.044 0.000 0.988 122 E CA 1.357 57.735 56.400 -0.036 0.000 0.804 122 E CB -0.667 29.013 29.700 -0.033 0.000 0.745 122 E HN 0.805 nan 8.360 nan 0.000 0.458 123 Q N 0.794 120.556 119.800 -0.063 0.000 2.083 123 Q HA -0.058 4.243 4.340 -0.065 0.000 0.198 123 Q C 2.528 178.486 176.000 -0.069 0.000 0.969 123 Q CA 0.801 56.560 55.803 -0.073 0.000 0.838 123 Q CB 0.002 28.678 28.738 -0.104 0.000 0.900 123 Q HN 0.308 nan 8.270 nan 0.000 0.436 124 L N -0.107 121.072 121.223 -0.073 0.000 2.083 124 L HA -0.163 4.138 4.340 -0.065 0.000 0.209 124 L C 2.632 179.490 176.870 -0.019 0.000 1.083 124 L CA 1.447 56.258 54.840 -0.049 0.000 0.752 124 L CB -0.683 41.358 42.059 -0.030 0.000 0.899 124 L HN 0.293 nan 8.230 nan 0.000 0.433 125 T N -0.892 113.651 114.554 -0.019 0.000 2.822 125 T HA -0.187 4.125 4.350 -0.065 0.000 0.270 125 T C 1.823 176.516 174.700 -0.011 0.000 1.064 125 T CA 1.718 63.812 62.100 -0.010 0.000 1.131 125 T CB -0.131 68.730 68.868 -0.012 0.000 0.858 125 T HN 0.525 nan 8.240 nan 0.000 0.483 126 S N -0.888 114.801 115.700 -0.019 0.000 2.577 126 S HA 0.428 4.859 4.470 -0.065 0.000 0.219 126 S C 1.533 176.123 174.600 -0.016 0.000 0.962 126 S CA 0.667 58.856 58.200 -0.018 0.000 0.921 126 S CB 0.059 63.245 63.200 -0.023 0.000 0.789 126 S HN 0.853 nan 8.310 nan 0.000 0.497 127 G N -0.384 108.408 108.800 -0.013 0.000 2.157 127 G HA2 -0.050 3.871 3.960 -0.065 0.000 0.239 127 G HA3 -0.050 3.871 3.960 -0.065 0.000 0.239 127 G C 0.318 175.210 174.900 -0.014 0.000 0.982 127 G CA -0.260 44.837 45.100 -0.005 0.000 0.650 127 G HN 1.170 nan 8.290 nan 0.000 0.527 128 G N -1.012 107.765 108.800 -0.038 0.000 2.511 128 G HA2 0.902 4.823 3.960 -0.065 0.000 0.318 128 G HA3 0.902 4.823 3.960 -0.065 0.000 0.318 128 G C -0.447 174.384 174.900 -0.115 0.000 1.210 128 G CA -0.127 44.937 45.100 -0.061 0.000 0.969 128 G HN 1.676 nan 8.290 nan 0.000 0.484 129 A N 0.546 123.269 122.820 -0.160 0.000 2.530 129 A HA 0.688 4.969 4.320 -0.065 0.000 0.279 129 A C -0.347 177.049 177.584 -0.313 0.000 1.109 129 A CA -0.443 51.400 52.037 -0.324 0.000 0.763 129 A CB 1.149 19.843 19.000 -0.509 0.000 1.257 129 A HN 0.693 nan 8.150 nan 0.000 0.424 130 S N 1.046 116.575 115.700 -0.285 0.000 2.442 130 S HA 0.576 5.007 4.470 -0.065 0.000 0.297 130 S C -0.041 174.402 174.600 -0.260 0.000 1.131 130 S CA -0.460 57.592 58.200 -0.246 0.000 1.092 130 S CB 1.351 64.447 63.200 -0.172 0.000 0.998 130 S HN 0.631 nan 8.310 nan 0.000 0.478 131 V N 4.066 123.812 119.914 -0.280 0.000 2.427 131 V HA 0.519 4.601 4.120 -0.065 0.000 0.286 131 V C -0.208 175.847 176.094 -0.066 0.000 1.034 131 V CA -0.627 61.580 62.300 -0.155 0.000 0.893 131 V CB 1.489 33.211 31.823 -0.169 0.000 0.982 131 V HN 0.637 nan 8.190 nan 0.000 0.452 132 V N 3.677 123.681 119.914 0.149 0.000 2.604 132 V HA 0.468 4.550 4.120 -0.065 0.000 0.305 132 V C -0.400 175.851 176.094 0.262 0.000 1.043 132 V CA -0.489 61.883 62.300 0.121 0.000 0.888 132 V CB 1.921 33.630 31.823 -0.189 0.000 0.995 132 V HN 1.018 nan 8.190 nan 0.000 0.429 133 c N 6.173 124.897 118.600 0.206 0.000 2.364 133 c HA 0.732 5.263 4.570 -0.065 0.000 0.324 133 c C -0.811 173.274 174.090 -0.007 0.000 1.234 133 c CA -0.649 55.714 56.329 0.058 0.000 1.417 133 c CB -0.120 42.310 42.510 -0.133 0.000 2.101 133 c HN 0.660 nan 8.230 nan 0.000 0.466 134 F N 5.778 125.851 119.950 0.205 0.000 2.408 134 F HA 0.676 5.164 4.527 -0.064 0.000 0.344 134 F C -0.006 175.835 175.800 0.068 0.000 1.112 134 F CA -0.915 57.166 58.000 0.136 0.000 1.096 134 F CB 1.326 40.444 39.000 0.197 0.000 1.129 134 F HN 0.300 nan 8.300 nan 0.000 0.486 135 L N 4.739 126.115 121.223 0.255 0.000 2.345 135 L HA 0.414 4.716 4.340 -0.065 0.000 0.274 135 L C -0.495 176.565 176.870 0.316 0.000 0.999 135 L CA -0.315 54.625 54.840 0.167 0.000 0.849 135 L CB 0.787 42.830 42.059 -0.027 0.000 1.220 135 L HN 0.413 nan 8.230 nan 0.000 0.422 136 N N 2.491 121.343 118.700 0.254 0.000 2.361 136 N HA 0.395 5.097 4.740 -0.065 0.000 0.302 136 N C -0.361 175.265 175.510 0.194 0.000 1.074 136 N CA -0.677 52.483 53.050 0.184 0.000 0.850 136 N CB 1.586 40.123 38.487 0.084 0.000 1.228 136 N HN 0.532 nan 8.380 nan 0.000 0.491 137 N N 0.051 118.793 118.700 0.072 0.000 2.771 137 N HA -0.201 4.500 4.740 -0.065 0.000 0.249 137 N C -1.210 174.372 175.510 0.120 0.000 1.069 137 N CA 0.330 53.400 53.050 0.032 0.000 0.688 137 N CB -1.489 37.025 38.487 0.046 0.000 0.928 137 N HN 0.457 nan 8.380 nan 0.000 0.551 138 F N -1.599 118.406 119.950 0.092 0.000 2.594 138 F HA 0.866 5.354 4.527 -0.064 0.000 0.335 138 F C -0.421 175.559 175.800 0.301 0.000 1.058 138 F CA -1.332 56.708 58.000 0.066 0.000 0.981 138 F CB 1.183 40.052 39.000 -0.218 0.000 1.289 138 F HN -0.014 nan 8.300 nan 0.000 0.490 139 Y N 1.625 122.196 120.300 0.452 0.000 2.424 139 Y HA 0.453 4.964 4.550 -0.065 0.000 0.323 139 Y C -3.013 173.209 175.900 0.536 0.000 1.174 139 Y CA -2.189 56.189 58.100 0.464 0.000 1.060 139 Y CB 2.189 40.813 38.460 0.273 0.000 1.314 139 Y HN 0.513 nan 8.280 nan 0.000 0.439 140 P HA 0.140 nan 4.420 nan 0.000 0.277 140 P C -0.194 177.062 177.300 -0.073 0.000 1.276 140 P CA -0.118 62.538 63.100 -0.740 0.000 0.788 140 P CB 0.995 32.398 31.700 -0.495 0.000 1.114 141 K N -1.012 119.125 120.400 -0.438 0.000 2.209 141 K HA -0.032 4.249 4.320 -0.065 0.000 0.204 141 K C 1.028 177.710 176.600 0.136 0.000 1.048 141 K CA 0.756 56.788 56.287 -0.426 0.000 0.940 141 K CB -0.619 31.213 32.500 -1.112 0.000 0.729 141 K HN 0.189 nan 8.250 nan 0.000 0.451 142 S N 0.917 116.633 115.700 0.025 0.000 2.498 142 S HA 0.281 4.712 4.470 -0.065 0.000 0.281 142 S C -0.425 174.295 174.600 0.200 0.000 1.265 142 S CA -0.610 57.620 58.200 0.050 0.000 1.071 142 S CB -0.165 63.003 63.200 -0.053 0.000 0.894 142 S HN 0.371 nan 8.310 nan 0.000 0.491 143 I N 3.491 124.206 120.570 0.241 0.000 2.841 143 I HA 0.672 4.803 4.170 -0.065 0.000 0.298 143 I C -1.151 175.058 176.117 0.153 0.000 1.304 143 I CA -0.499 60.897 61.300 0.160 0.000 1.019 143 I CB 1.961 39.904 38.000 -0.095 0.000 1.282 143 I HN 0.730 nan 8.210 nan 0.000 0.432 144 A N 6.025 128.872 122.820 0.045 0.000 2.355 144 A HA 0.835 5.116 4.320 -0.065 0.000 0.317 144 A C -1.646 175.913 177.584 -0.043 0.000 1.094 144 A CA -0.498 51.562 52.037 0.038 0.000 0.764 144 A CB 1.697 20.711 19.000 0.025 0.000 1.230 144 A HN 0.398 nan 8.150 nan 0.000 0.448 145 V N 2.617 122.503 119.914 -0.047 0.000 2.495 145 V HA 0.456 4.537 4.120 -0.065 0.000 0.298 145 V C -0.126 175.896 176.094 -0.121 0.000 1.031 145 V CA -0.611 61.596 62.300 -0.154 0.000 0.871 145 V CB 1.785 33.477 31.823 -0.217 0.000 0.988 145 V HN 0.874 nan 8.190 nan 0.000 0.432 146 K N 3.314 123.603 120.400 -0.184 0.000 2.292 146 K HA 0.444 4.725 4.320 -0.065 0.000 0.257 146 K C -1.592 174.898 176.600 -0.184 0.000 0.940 146 K CA -0.513 55.717 56.287 -0.095 0.000 0.811 146 K CB 2.095 34.559 32.500 -0.059 0.000 1.120 146 K HN 0.601 nan 8.250 nan 0.000 0.428 147 W N 2.747 124.038 121.300 -0.015 0.000 2.390 147 W HA 0.334 4.955 4.660 -0.065 0.000 0.312 147 W C 0.091 176.583 176.519 -0.044 0.000 1.123 147 W CA -0.477 56.858 57.345 -0.017 0.000 1.202 147 W CB 1.167 30.631 29.460 0.006 0.000 1.251 147 W HN 0.164 nan 8.180 nan 0.000 0.511 148 K N 4.200 124.703 120.400 0.171 0.000 2.345 148 K HA 0.583 4.864 4.320 -0.065 0.000 0.255 148 K C -0.986 175.584 176.600 -0.050 0.000 0.934 148 K CA -0.851 55.455 56.287 0.031 0.000 0.801 148 K CB 2.119 34.600 32.500 -0.031 0.000 1.137 148 K HN 0.347 nan 8.250 nan 0.000 0.424 149 I N 2.677 123.139 120.570 -0.178 0.000 2.389 149 I HA 0.106 4.237 4.170 -0.065 0.000 0.288 149 I C -0.514 175.372 176.117 -0.384 0.000 0.999 149 I CA -0.454 60.581 61.300 -0.442 0.000 1.129 149 I CB 1.527 39.203 38.000 -0.541 0.000 1.288 149 I HN 0.659 nan 8.210 nan 0.000 0.444 150 D N 5.500 125.685 120.400 -0.357 0.000 2.708 150 D HA -0.200 4.401 4.640 -0.065 0.000 0.236 150 D C 1.154 177.373 176.300 -0.135 0.000 1.146 150 D CA 1.726 55.609 54.000 -0.196 0.000 0.662 150 D CB -0.824 39.915 40.800 -0.102 0.000 1.059 150 D HN 1.134 nan 8.370 nan 0.000 0.428 151 G N -1.868 106.854 108.800 -0.131 0.000 2.284 151 G HA2 -0.317 3.604 3.960 -0.065 0.000 0.247 151 G HA3 -0.317 3.604 3.960 -0.065 0.000 0.247 151 G C 0.501 175.357 174.900 -0.074 0.000 1.012 151 G CA 0.566 45.613 45.100 -0.087 0.000 0.618 151 G HN 0.631 nan 8.290 nan 0.000 0.521 152 S N 0.300 115.947 115.700 -0.089 0.000 2.617 152 S HA 0.565 4.996 4.470 -0.065 0.000 0.283 152 S C -0.035 174.531 174.600 -0.056 0.000 1.189 152 S CA -0.458 57.701 58.200 -0.067 0.000 1.036 152 S CB 2.267 65.426 63.200 -0.069 0.000 1.014 152 S HN 0.523 nan 8.310 nan 0.000 0.522 153 E N 0.824 121.009 120.200 -0.026 0.000 2.331 153 E HA 0.309 4.621 4.350 -0.065 0.000 0.272 153 E C -0.382 176.224 176.600 0.011 0.000 1.036 153 E CA -0.531 55.873 56.400 0.007 0.000 0.864 153 E CB 0.582 30.291 29.700 0.016 0.000 1.035 153 E HN 0.363 nan 8.360 nan 0.000 0.408 154 R N 2.919 123.450 120.500 0.053 0.000 2.480 154 R HA 0.177 4.478 4.340 -0.065 0.000 0.306 154 R C -0.197 176.149 176.300 0.076 0.000 0.958 154 R CA -0.011 56.112 56.100 0.038 0.000 0.861 154 R CB 1.123 31.431 30.300 0.015 0.000 1.171 154 R HN 0.662 nan 8.270 nan 0.000 0.445 155 Q N 1.616 121.444 119.800 0.047 0.000 2.511 155 Q HA 0.169 4.470 4.340 -0.065 0.000 0.236 155 Q C -0.030 175.995 176.000 0.042 0.000 0.893 155 Q CA -0.016 55.824 55.803 0.062 0.000 0.947 155 Q CB 0.310 29.079 28.738 0.051 0.000 1.110 155 Q HN 0.702 nan 8.270 nan 0.000 0.591 156 N N -0.057 118.654 118.700 0.018 0.000 2.530 156 N HA 0.174 4.876 4.740 -0.065 0.000 0.277 156 N C 0.661 176.159 175.510 -0.020 0.000 1.168 156 N CA 1.050 54.104 53.050 0.007 0.000 0.979 156 N CB 1.364 39.855 38.487 0.008 0.000 1.141 156 N HN 0.281 nan 8.380 nan 0.000 0.459 157 G N -0.334 108.450 108.800 -0.026 0.000 2.157 157 G HA2 -0.203 3.718 3.960 -0.065 0.000 0.239 157 G HA3 -0.203 3.718 3.960 -0.065 0.000 0.239 157 G C -0.568 174.277 174.900 -0.092 0.000 0.982 157 G CA 0.231 45.295 45.100 -0.060 0.000 0.650 157 G HN 0.635 nan 8.290 nan 0.000 0.527 158 V N 1.429 121.316 119.914 -0.045 0.000 2.427 158 V HA 0.754 4.835 4.120 -0.065 0.000 0.286 158 V C 0.456 176.575 176.094 0.041 0.000 1.034 158 V CA -0.519 61.771 62.300 -0.018 0.000 0.893 158 V CB 1.698 33.570 31.823 0.082 0.000 0.982 158 V HN 0.304 nan 8.190 nan 0.000 0.452 159 L N 5.041 126.294 121.223 0.051 0.000 2.410 159 L HA 0.625 4.926 4.340 -0.065 0.000 0.270 159 L C -0.620 176.310 176.870 0.100 0.000 0.983 159 L CA -0.528 54.356 54.840 0.074 0.000 0.822 159 L CB 2.175 44.261 42.059 0.045 0.000 1.285 159 L HN 0.560 nan 8.230 nan 0.000 0.409 160 N N 1.277 120.052 118.700 0.124 0.000 2.272 160 N HA 0.598 5.299 4.740 -0.065 0.000 0.305 160 N C -1.231 174.359 175.510 0.135 0.000 1.103 160 N CA -0.471 52.629 53.050 0.085 0.000 0.791 160 N CB 2.420 40.969 38.487 0.104 0.000 1.356 160 N HN 0.465 nan 8.380 nan 0.000 0.486 161 S N 0.724 116.441 115.700 0.029 0.000 2.572 161 S HA 0.518 4.949 4.470 -0.065 0.000 0.274 161 S C -1.825 172.841 174.600 0.110 0.000 1.150 161 S CA -0.733 57.572 58.200 0.175 0.000 0.944 161 S CB 0.750 64.031 63.200 0.136 0.000 1.071 161 S HN 0.423 nan 8.310 nan 0.000 0.479 162 W N 3.587 124.960 121.300 0.122 0.000 2.573 162 W HA 0.354 4.975 4.660 -0.065 0.000 0.326 162 W C 0.599 177.186 176.519 0.113 0.000 1.049 162 W CA -0.679 56.747 57.345 0.136 0.000 1.220 162 W CB 1.981 31.513 29.460 0.120 0.000 1.373 162 W HN 0.812 nan 8.180 nan 0.000 0.507 163 T N -0.820 113.913 114.554 0.298 0.000 2.828 163 T HA 0.130 4.441 4.350 -0.065 0.000 0.290 163 T C 0.254 175.103 174.700 0.249 0.000 1.019 163 T CA -0.660 61.558 62.100 0.196 0.000 1.031 163 T CB 1.337 70.261 68.868 0.093 0.000 1.001 163 T HN 0.241 nan 8.240 nan 0.000 0.531 164 D N 0.585 121.078 120.400 0.154 0.000 2.363 164 D HA 0.054 4.655 4.640 -0.065 0.000 0.240 164 D C 0.465 176.781 176.300 0.027 0.000 1.236 164 D CA -0.117 53.963 54.000 0.133 0.000 0.927 164 D CB 0.480 41.319 40.800 0.065 0.000 1.150 164 D HN 0.650 nan 8.370 nan 0.000 0.458 165 Q N 0.590 120.321 119.800 -0.115 0.000 2.395 165 Q HA -0.049 4.252 4.340 -0.065 0.000 0.271 165 Q C -0.186 175.675 176.000 -0.230 0.000 1.026 165 Q CA 0.139 55.671 55.803 -0.452 0.000 0.900 165 Q CB 0.669 29.128 28.738 -0.466 0.000 1.266 165 Q HN 0.331 nan 8.270 nan 0.000 0.430 166 D N 2.470 122.724 120.400 -0.242 0.000 2.350 166 D HA 0.002 4.603 4.640 -0.065 0.000 0.249 166 D C -0.059 176.178 176.300 -0.104 0.000 1.119 166 D CA 0.136 54.054 54.000 -0.136 0.000 0.886 166 D CB 0.921 41.648 40.800 -0.123 0.000 1.195 166 D HN 0.532 nan 8.370 nan 0.000 0.437 167 K N 2.688 123.049 120.400 -0.065 0.000 2.486 167 K HA -0.087 4.194 4.320 -0.065 0.000 0.194 167 K C 1.246 177.824 176.600 -0.036 0.000 1.033 167 K CA 0.612 56.875 56.287 -0.040 0.000 1.004 167 K CB 0.504 32.991 32.500 -0.021 0.000 0.798 167 K HN 0.174 nan 8.250 nan 0.000 0.495 168 K N 0.779 121.152 120.400 -0.046 0.000 2.216 168 K HA -0.049 4.232 4.320 -0.065 0.000 0.207 168 K C 1.080 177.651 176.600 -0.048 0.000 1.041 168 K CA 1.254 57.518 56.287 -0.038 0.000 0.966 168 K CB 0.417 32.898 32.500 -0.033 0.000 0.955 168 K HN 0.099 nan 8.250 nan 0.000 0.468 169 D N -1.254 119.109 120.400 -0.061 0.000 2.369 169 D HA 0.098 4.699 4.640 -0.065 0.000 0.211 169 D C -0.375 175.869 176.300 -0.094 0.000 1.077 169 D CA 0.167 54.127 54.000 -0.065 0.000 0.842 169 D CB 0.402 41.172 40.800 -0.049 0.000 0.947 169 D HN 0.008 nan 8.370 nan 0.000 0.509 170 S N -0.913 114.717 115.700 -0.118 0.000 3.445 170 S HA -0.206 4.225 4.470 -0.065 0.000 0.319 170 S C 0.644 175.142 174.600 -0.171 0.000 1.209 170 S CA 1.108 59.213 58.200 -0.159 0.000 0.934 170 S CB -2.775 60.337 63.200 -0.147 0.000 0.999 170 S HN 0.837 nan 8.310 nan 0.000 0.582 171 T N -1.382 113.078 114.554 -0.157 0.000 2.862 171 T HA 0.728 5.039 4.350 -0.065 0.000 0.276 171 T C -0.120 174.357 174.700 -0.372 0.000 0.974 171 T CA -0.596 61.434 62.100 -0.117 0.000 0.966 171 T CB 0.857 69.695 68.868 -0.051 0.000 1.072 171 T HN 0.186 nan 8.240 nan 0.000 0.538 172 Y N -0.888 119.229 120.300 -0.305 0.000 2.621 172 Y HA 0.681 5.192 4.550 -0.065 0.000 0.334 172 Y C 0.607 176.073 175.900 -0.724 0.000 1.074 172 Y CA -0.839 56.988 58.100 -0.454 0.000 1.149 172 Y CB 2.444 40.598 38.460 -0.511 0.000 1.302 172 Y HN 0.778 nan 8.280 nan 0.000 0.501 173 S N 1.666 117.240 115.700 -0.209 0.000 2.618 173 S HA 0.705 5.136 4.470 -0.065 0.000 0.277 173 S C -1.448 173.199 174.600 0.078 0.000 1.138 173 S CA -0.914 57.251 58.200 -0.059 0.000 0.844 173 S CB 2.128 65.321 63.200 -0.011 0.000 1.127 173 S HN 0.624 nan 8.310 nan 0.000 0.474 174 M N 1.656 121.336 119.600 0.132 0.000 2.470 174 M HA 0.597 5.039 4.480 -0.065 0.000 0.285 174 M C -1.757 174.534 176.300 -0.015 0.000 1.213 174 M CA -0.331 54.856 55.300 -0.189 0.000 0.901 174 M CB 2.144 34.338 32.600 -0.676 0.000 1.718 174 M HN 0.642 nan 8.290 nan 0.000 0.469 175 S N 1.552 117.236 115.700 -0.025 0.000 2.500 175 S HA 0.716 5.147 4.470 -0.065 0.000 0.301 175 S C -1.416 173.200 174.600 0.027 0.000 1.092 175 S CA -0.409 57.879 58.200 0.148 0.000 1.030 175 S CB 1.823 65.191 63.200 0.280 0.000 1.031 175 S HN 0.704 nan 8.310 nan 0.000 0.483 176 S N 2.620 118.374 115.700 0.090 0.000 2.561 176 S HA 0.710 5.141 4.470 -0.065 0.000 0.303 176 S C -1.202 173.588 174.600 0.317 0.000 1.110 176 S CA -0.377 57.944 58.200 0.201 0.000 1.034 176 S CB 1.271 64.616 63.200 0.241 0.000 1.010 176 S HN 0.717 nan 8.310 nan 0.000 0.482 177 T N 4.880 119.545 114.554 0.185 0.000 2.840 177 T HA 0.458 4.770 4.350 -0.065 0.000 0.287 177 T C -1.096 173.492 174.700 -0.186 0.000 0.991 177 T CA -0.402 61.706 62.100 0.012 0.000 0.964 177 T CB 1.098 69.951 68.868 -0.025 0.000 0.954 177 T HN 0.542 nan 8.240 nan 0.000 0.438 178 L N 3.827 124.730 121.223 -0.534 0.000 2.272 178 L HA 0.677 4.979 4.340 -0.065 0.000 0.289 178 L C -0.380 176.255 176.870 -0.392 0.000 1.032 178 L CA 0.239 54.681 54.840 -0.663 0.000 0.810 178 L CB 1.239 42.498 42.059 -1.332 0.000 1.205 178 L HN 0.559 nan 8.230 nan 0.000 0.422 179 T N 5.969 120.378 114.554 -0.241 0.000 2.807 179 T HA 0.709 5.020 4.350 -0.065 0.000 0.279 179 T C -0.814 173.818 174.700 -0.113 0.000 0.993 179 T CA -0.333 61.666 62.100 -0.168 0.000 0.970 179 T CB 1.230 70.027 68.868 -0.118 0.000 0.950 179 T HN 0.296 nan 8.240 nan 0.000 0.441 180 L N 2.385 123.553 121.223 -0.092 0.000 2.283 180 L HA 0.649 4.951 4.340 -0.065 0.000 0.259 180 L C 0.887 177.753 176.870 -0.007 0.000 1.027 180 L CA -0.777 54.053 54.840 -0.017 0.000 0.828 180 L CB 1.795 43.888 42.059 0.057 0.000 1.380 180 L HN 0.809 nan 8.230 nan 0.000 0.425 181 T N -2.573 112.000 114.554 0.032 0.000 2.868 181 T HA 0.199 4.510 4.350 -0.065 0.000 0.292 181 T C 1.035 175.779 174.700 0.074 0.000 1.028 181 T CA -0.253 61.867 62.100 0.034 0.000 1.059 181 T CB 0.702 69.593 68.868 0.038 0.000 0.991 181 T HN 0.637 nan 8.240 nan 0.000 0.531 182 K N 0.500 120.936 120.400 0.061 0.000 2.097 182 K HA -0.172 4.109 4.320 -0.065 0.000 0.206 182 K C 1.477 178.167 176.600 0.148 0.000 1.049 182 K CA 1.712 58.067 56.287 0.113 0.000 0.933 182 K CB -0.278 32.264 32.500 0.070 0.000 0.717 182 K HN 0.626 nan 8.250 nan 0.000 0.442 183 D N 0.589 121.045 120.400 0.092 0.000 2.097 183 D HA -0.188 4.413 4.640 -0.065 0.000 0.195 183 D C 1.849 178.202 176.300 0.088 0.000 0.989 183 D CA 1.434 55.477 54.000 0.072 0.000 0.827 183 D CB -0.107 40.720 40.800 0.045 0.000 0.966 183 D HN 0.405 nan 8.370 nan 0.000 0.456 184 E N -0.207 120.065 120.200 0.120 0.000 2.072 184 E HA -0.210 4.101 4.350 -0.065 0.000 0.191 184 E C 2.117 178.880 176.600 0.270 0.000 0.985 184 E CA 0.816 57.316 56.400 0.166 0.000 0.801 184 E CB -0.631 29.166 29.700 0.162 0.000 0.750 184 E HN 0.333 nan 8.360 nan 0.000 0.452 185 Y N 1.602 121.990 120.300 0.146 0.000 2.151 185 Y HA -0.185 4.327 4.550 -0.065 0.000 0.284 185 Y C 1.549 177.576 175.900 0.213 0.000 1.166 185 Y CA 2.370 60.583 58.100 0.188 0.000 1.163 185 Y CB -0.116 38.365 38.460 0.035 0.000 0.974 185 Y HN 0.175 nan 8.280 nan 0.000 0.511 186 E N -0.511 119.713 120.200 0.040 0.000 2.482 186 E HA -0.079 4.232 4.350 -0.065 0.000 0.196 186 E C 1.928 178.470 176.600 -0.098 0.000 1.047 186 E CA 0.191 56.546 56.400 -0.075 0.000 0.869 186 E CB -0.022 29.681 29.700 0.005 0.000 0.836 186 E HN 0.515 nan 8.360 nan 0.000 0.520 187 R N 0.065 120.495 120.500 -0.117 0.000 2.236 187 R HA 0.048 4.349 4.340 -0.065 0.000 0.208 187 R C 0.640 176.626 176.300 -0.523 0.000 1.036 187 R CA 0.641 56.539 56.100 -0.337 0.000 1.001 187 R CB 0.191 30.210 30.300 -0.468 0.000 0.896 187 R HN 0.173 nan 8.270 nan 0.000 0.464 188 H N -1.816 117.216 119.070 -0.062 0.000 2.834 188 H HA 0.195 4.712 4.556 -0.065 0.000 0.369 188 H C 0.072 175.320 175.328 -0.134 0.000 1.174 188 H CA -0.733 55.236 56.048 -0.131 0.000 1.165 188 H CB 1.821 31.448 29.762 -0.226 0.000 1.820 188 H HN -0.071 nan 8.280 nan 0.000 0.558 189 N N 0.101 118.768 118.700 -0.054 0.000 2.607 189 N HA -0.069 4.632 4.740 -0.065 0.000 0.207 189 N C 0.159 175.615 175.510 -0.090 0.000 1.040 189 N CA 0.249 53.274 53.050 -0.042 0.000 0.947 189 N CB 0.672 39.139 38.487 -0.034 0.000 1.293 189 N HN 0.316 nan 8.380 nan 0.000 0.446 190 S N 0.063 115.619 115.700 -0.240 0.000 2.475 190 S HA 0.345 4.776 4.470 -0.065 0.000 0.281 190 S C -1.431 172.827 174.600 -0.570 0.000 1.198 190 S CA -0.460 57.575 58.200 -0.275 0.000 1.063 190 S CB -0.020 63.068 63.200 -0.185 0.000 0.972 190 S HN 0.189 nan 8.310 nan 0.000 0.486 191 Y N 2.477 122.517 120.300 -0.433 0.000 2.364 191 Y HA 0.456 4.967 4.550 -0.065 0.000 0.340 191 Y C 0.529 176.271 175.900 -0.264 0.000 0.975 191 Y CA -0.657 57.213 58.100 -0.383 0.000 1.089 191 Y CB 2.400 40.473 38.460 -0.645 0.000 1.192 191 Y HN 0.468 nan 8.280 nan 0.000 0.454 192 T N 2.616 117.217 114.554 0.078 0.000 2.928 192 T HA 0.270 4.581 4.350 -0.065 0.000 0.296 192 T C -1.456 173.184 174.700 -0.100 0.000 1.000 192 T CA -0.564 61.527 62.100 -0.014 0.000 0.989 192 T CB 0.994 69.823 68.868 -0.065 0.000 1.005 192 T HN 0.748 nan 8.240 nan 0.000 0.442 193 c N 4.273 122.685 118.600 -0.313 0.000 2.281 193 c HA 0.589 5.120 4.570 -0.065 0.000 0.325 193 c C -0.166 173.678 174.090 -0.410 0.000 1.282 193 c CA -0.415 55.487 56.329 -0.712 0.000 1.640 193 c CB -0.720 41.322 42.510 -0.780 0.000 2.288 193 c HN 0.910 nan 8.230 nan 0.000 0.507 194 E N 3.928 123.900 120.200 -0.380 0.000 2.155 194 E HA 0.567 4.878 4.350 -0.065 0.000 0.264 194 E C -0.628 175.841 176.600 -0.218 0.000 0.886 194 E CA -0.200 56.062 56.400 -0.230 0.000 0.752 194 E CB 1.835 31.441 29.700 -0.156 0.000 1.133 194 E HN 0.840 nan 8.360 nan 0.000 0.414 195 A N 2.972 125.685 122.820 -0.178 0.000 2.271 195 A HA 0.442 4.723 4.320 -0.065 0.000 0.317 195 A C -0.227 177.297 177.584 -0.100 0.000 1.245 195 A CA -0.515 51.423 52.037 -0.165 0.000 0.857 195 A CB 1.030 19.912 19.000 -0.196 0.000 1.175 195 A HN 0.455 nan 8.150 nan 0.000 0.512 196 T N 3.590 118.100 114.554 -0.074 0.000 2.770 196 T HA 0.433 4.744 4.350 -0.065 0.000 0.297 196 T C -0.560 174.150 174.700 0.017 0.000 0.997 196 T CA 0.078 62.160 62.100 -0.029 0.000 0.949 196 T CB -0.184 68.666 68.868 -0.030 0.000 0.941 196 T HN 0.702 nan 8.240 nan 0.000 0.457 197 H N 2.281 121.297 119.070 -0.091 0.000 2.895 197 H HA 0.273 4.790 4.556 -0.065 0.000 0.373 197 H C 0.792 176.101 175.328 -0.031 0.000 1.174 197 H CA -0.785 55.213 56.048 -0.083 0.000 1.144 197 H CB 1.863 31.549 29.762 -0.126 0.000 1.793 197 H HN 0.596 nan 8.280 nan 0.000 0.551 198 K N 0.551 120.610 120.400 -0.567 0.000 2.442 198 K HA -0.072 4.209 4.320 -0.065 0.000 0.198 198 K C 0.986 177.517 176.600 -0.115 0.000 1.042 198 K CA 1.751 57.869 56.287 -0.282 0.000 0.958 198 K CB -0.077 32.258 32.500 -0.276 0.000 0.766 198 K HN 0.469 nan 8.250 nan 0.000 0.474 199 T N -2.320 112.233 114.554 -0.001 0.000 3.072 199 T HA 0.017 4.328 4.350 -0.065 0.000 0.266 199 T C 0.756 175.509 174.700 0.089 0.000 1.127 199 T CA 0.122 62.303 62.100 0.134 0.000 1.107 199 T CB 0.127 69.173 68.868 0.298 0.000 0.910 199 T HN 0.163 nan 8.240 nan 0.000 0.513 200 S N -0.084 115.653 115.700 0.062 0.000 2.570 200 S HA 0.467 4.899 4.470 -0.065 0.000 0.270 200 S C 0.937 175.543 174.600 0.011 0.000 1.149 200 S CA -0.139 58.081 58.200 0.034 0.000 0.837 200 S CB 1.636 64.858 63.200 0.037 0.000 1.124 200 S HN 0.356 nan 8.310 nan 0.000 0.465 201 T N -0.141 114.416 114.554 0.005 0.000 3.067 201 T HA 0.170 4.481 4.350 -0.065 0.000 0.261 201 T C 0.668 175.363 174.700 -0.007 0.000 1.110 201 T CA 0.548 62.646 62.100 -0.004 0.000 1.113 201 T CB -0.408 68.458 68.868 -0.003 0.000 0.917 201 T HN 0.607 nan 8.240 nan 0.000 0.499 202 S N 2.109 117.805 115.700 -0.005 0.000 2.475 202 S HA 0.640 5.071 4.470 -0.065 0.000 0.298 202 S C -3.000 171.590 174.600 -0.017 0.000 1.119 202 S CA -1.758 56.435 58.200 -0.012 0.000 1.085 202 S CB 1.044 64.238 63.200 -0.011 0.000 1.028 202 S HN 0.070 nan 8.310 nan 0.000 0.489 203 P HA 0.157 nan 4.420 nan 0.000 0.265 203 P C -0.600 176.673 177.300 -0.045 0.000 1.187 203 P CA -0.117 62.958 63.100 -0.042 0.000 0.766 203 P CB 0.211 31.878 31.700 -0.054 0.000 0.820 204 I N 2.399 122.936 120.570 -0.056 0.000 2.416 204 I HA 0.145 4.276 4.170 -0.065 0.000 0.288 204 I C 0.008 176.074 176.117 -0.085 0.000 1.051 204 I CA -0.354 60.910 61.300 -0.059 0.000 1.375 204 I CB 0.728 38.692 38.000 -0.060 0.000 1.407 204 I HN -0.004 nan 8.210 nan 0.000 0.516 205 V N 7.496 127.367 119.914 -0.072 0.000 2.444 205 V HA 0.427 4.508 4.120 -0.065 0.000 0.294 205 V C -0.190 175.860 176.094 -0.073 0.000 1.022 205 V CA -0.775 61.474 62.300 -0.085 0.000 0.850 205 V CB 1.786 33.569 31.823 -0.067 0.000 0.992 205 V HN 0.575 nan 8.190 nan 0.000 0.426 206 K N 3.209 123.555 120.400 -0.090 0.000 2.378 206 K HA 0.811 5.092 4.320 -0.065 0.000 0.252 206 K C -0.497 176.083 176.600 -0.033 0.000 0.931 206 K CA -0.390 55.863 56.287 -0.057 0.000 0.794 206 K CB 2.346 34.804 32.500 -0.069 0.000 1.181 206 K HN 0.859 nan 8.250 nan 0.000 0.425 207 S N 1.061 116.772 115.700 0.018 0.000 2.638 207 S HA 0.848 5.280 4.470 -0.065 0.000 0.274 207 S C -0.921 173.773 174.600 0.156 0.000 1.157 207 S CA -0.906 57.313 58.200 0.031 0.000 0.826 207 S CB 1.317 64.496 63.200 -0.035 0.000 1.139 207 S HN 0.515 nan 8.310 nan 0.000 0.474 208 F N -0.927 119.087 119.950 0.107 0.000 2.662 208 F HA 0.748 5.236 4.527 -0.065 0.000 0.312 208 F C -1.364 174.529 175.800 0.154 0.000 1.113 208 F CA -1.055 57.007 58.000 0.102 0.000 0.951 208 F CB 1.042 40.097 39.000 0.091 0.000 1.344 208 F HN 0.498 nan 8.300 nan 0.000 0.462 209 N N 1.811 120.698 118.700 0.312 0.000 2.400 209 N HA 0.329 5.030 4.740 -0.065 0.000 0.288 209 N C 0.534 176.268 175.510 0.373 0.000 1.024 209 N CA -0.659 52.517 53.050 0.211 0.000 0.894 209 N CB 2.404 40.962 38.487 0.120 0.000 1.173 209 N HN 0.800 nan 8.380 nan 0.000 0.487 210 R N 2.296 122.986 120.500 0.316 0.000 2.073 210 R HA -0.167 4.135 4.340 -0.065 0.000 0.234 210 R C 1.526 177.914 176.300 0.146 0.000 1.134 210 R CA 1.763 58.019 56.100 0.260 0.000 0.952 210 R CB -0.105 30.216 30.300 0.035 0.000 0.850 210 R HN 0.694 nan 8.270 nan 0.000 0.433 211 N N -0.063 118.692 118.700 0.092 0.000 2.094 211 N HA -0.178 4.524 4.740 -0.065 0.000 0.191 211 N C -0.017 175.537 175.510 0.073 0.000 1.023 211 N CA 1.205 54.291 53.050 0.060 0.000 0.857 211 N CB 0.135 38.644 38.487 0.036 0.000 1.013 211 N HN 0.319 nan 8.380 nan 0.000 0.426 212 E N 0.000 120.259 120.200 0.098 0.000 2.725 212 E HA 0.000 4.311 4.350 -0.065 0.000 0.291 212 E CA 0.000 56.453 56.400 0.087 0.000 0.976 212 E CB 0.000 29.753 29.700 0.088 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440