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 1vfr_1_B DATA FIRST_RESID 2 DATA SEQUENCE THPIIHDLEN RYTSKKYDPS KKVSQEDLAV LLEALRLSAS SINSQPWKFI DATA SEQUENCE VIESDAAKQR MHDSFANMHQ FNQPHIKACS HVILFANKLS YTRDDYDVVL DATA SEQUENCE SKAVADKRIT EEQKEAAFAS FKFVELNCDE NGEHKAWTKP QAYLALGNAL DATA SEQUENCE HTLARLNIDS TTMEGIDPEL LSEIFADELK GYECHVALAI GYHHPSEDYN DATA SEQUENCE ASLPKSRKAF EDVITIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.762 174.700 0.104 0.000 1.109 2 T CA 0.000 62.157 62.100 0.095 0.000 1.349 2 T CB 0.000 68.967 68.868 0.165 0.000 0.612 3 H N 3.101 122.200 119.070 0.047 0.000 2.964 3 H HA 0.097 4.652 4.556 -0.001 0.000 0.328 3 H C -1.896 173.471 175.328 0.066 0.000 1.030 3 H CA -0.877 55.197 56.048 0.044 0.000 1.445 3 H CB 1.203 30.993 29.762 0.045 0.000 1.449 3 H HN 0.212 nan 8.280 nan 0.000 0.581 4 P HA -0.180 nan 4.420 nan 0.000 0.216 4 P C 1.684 179.136 177.300 0.254 0.000 1.153 4 P CA 1.458 64.623 63.100 0.108 0.000 0.858 4 P CB 0.220 31.914 31.700 -0.011 0.000 0.789 5 I N -1.458 119.366 120.570 0.422 0.000 2.202 5 I HA -0.198 3.972 4.170 -0.001 0.000 0.242 5 I C 2.061 178.265 176.117 0.146 0.000 1.091 5 I CA 1.187 62.651 61.300 0.274 0.000 1.368 5 I CB -0.612 37.538 38.000 0.250 0.000 1.058 5 I HN -0.110 nan 8.210 nan 0.000 0.410 6 I N 0.383 121.047 120.570 0.157 0.000 2.315 6 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 6 I C 2.590 178.753 176.117 0.077 0.000 1.117 6 I CA 1.782 63.125 61.300 0.071 0.000 1.404 6 I CB -1.683 36.353 38.000 0.060 0.000 1.071 6 I HN 0.331 nan 8.210 nan 0.000 0.419 7 H N 1.508 120.612 119.070 0.057 0.000 2.319 7 H HA -0.185 4.371 4.556 -0.001 0.000 0.299 7 H C 1.794 177.127 175.328 0.009 0.000 1.092 7 H CA 2.195 58.262 56.048 0.032 0.000 1.302 7 H CB 0.094 29.879 29.762 0.039 0.000 1.373 7 H HN 0.204 nan 8.280 nan 0.000 0.497 8 D N 0.100 120.543 120.400 0.072 0.000 2.117 8 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 8 D C 2.290 178.516 176.300 -0.124 0.000 0.987 8 D CA 1.235 55.224 54.000 -0.018 0.000 0.829 8 D CB -0.231 40.570 40.800 0.002 0.000 0.961 8 D HN 0.424 nan 8.370 nan 0.000 0.460 9 L N 0.470 121.611 121.223 -0.136 0.000 2.313 9 L HA -0.028 4.312 4.340 -0.001 0.000 0.214 9 L C 2.084 178.889 176.870 -0.107 0.000 1.119 9 L CA 0.776 55.527 54.840 -0.149 0.000 0.809 9 L CB -0.182 41.787 42.059 -0.149 0.000 0.933 9 L HN -0.013 nan 8.230 nan 0.000 0.449 10 E N 0.084 120.216 120.200 -0.114 0.000 2.230 10 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 10 E C 1.362 177.879 176.600 -0.139 0.000 0.987 10 E CA 0.637 56.971 56.400 -0.109 0.000 0.841 10 E CB 0.114 29.750 29.700 -0.106 0.000 0.783 10 E HN 0.510 nan 8.360 nan 0.000 0.481 11 N N 0.557 119.137 118.700 -0.200 0.000 2.392 11 N HA -0.018 4.722 4.740 -0.001 0.000 0.177 11 N C 0.175 175.671 175.510 -0.023 0.000 1.066 11 N CA 0.023 52.971 53.050 -0.171 0.000 0.895 11 N CB 0.205 38.510 38.487 -0.305 0.000 0.988 11 N HN 0.077 nan 8.380 nan 0.000 0.457 12 R N 0.651 121.139 120.500 -0.019 0.000 2.582 12 R HA 0.305 4.644 4.340 -0.001 0.000 0.271 12 R C -0.811 175.559 176.300 0.117 0.000 1.078 12 R CA -0.404 55.714 56.100 0.029 0.000 1.127 12 R CB 0.154 30.417 30.300 -0.062 0.000 1.038 12 R HN 0.112 nan 8.270 nan 0.000 0.500 13 Y N -2.816 117.411 120.300 -0.121 0.000 2.750 13 Y HA 0.354 4.903 4.550 -0.000 0.000 0.335 13 Y C -1.521 174.301 175.900 -0.129 0.000 1.252 13 Y CA -1.470 56.556 58.100 -0.123 0.000 1.064 13 Y CB 0.705 39.080 38.460 -0.141 0.000 1.321 13 Y HN 0.573 nan 8.280 nan 0.000 0.451 14 T N 2.495 116.896 114.554 -0.255 0.000 2.739 14 T HA 0.319 4.669 4.350 -0.001 0.000 0.298 14 T C -0.033 174.378 174.700 -0.481 0.000 0.929 14 T CA -0.084 61.815 62.100 -0.334 0.000 1.014 14 T CB 0.159 68.955 68.868 -0.119 0.000 0.914 14 T HN 0.738 nan 8.240 nan 0.000 0.509 15 S N 2.803 118.059 115.700 -0.740 0.000 2.549 15 S HA 0.136 4.605 4.470 -0.001 0.000 0.283 15 S C 1.001 175.319 174.600 -0.469 0.000 1.320 15 S CA -0.411 57.396 58.200 -0.654 0.000 1.058 15 S CB 0.239 62.954 63.200 -0.810 0.000 0.882 15 S HN 0.488 nan 8.310 nan 0.000 0.498 16 K N 2.447 122.623 120.400 -0.374 0.000 2.387 16 K HA 0.304 4.624 4.320 -0.001 0.000 0.203 16 K C -0.475 176.096 176.600 -0.048 0.000 1.030 16 K CA -0.036 56.109 56.287 -0.236 0.000 1.099 16 K CB 0.361 32.597 32.500 -0.441 0.000 0.863 16 K HN 0.522 nan 8.250 nan 0.000 0.529 17 K N 0.019 120.297 120.400 -0.203 0.000 2.584 17 K HA 0.238 4.558 4.320 -0.001 0.000 0.260 17 K C -1.948 174.563 176.600 -0.148 0.000 0.949 17 K CA -0.338 55.953 56.287 0.006 0.000 0.888 17 K CB 0.576 33.113 32.500 0.062 0.000 1.330 17 K HN -0.175 nan 8.250 nan 0.000 0.432 18 Y N 0.885 121.286 120.300 0.167 0.000 2.453 18 Y HA 0.364 4.913 4.550 -0.000 0.000 0.326 18 Y C 0.193 176.207 175.900 0.190 0.000 1.186 18 Y CA -0.372 57.814 58.100 0.143 0.000 1.200 18 Y CB 1.328 39.838 38.460 0.083 0.000 1.247 18 Y HN 0.512 nan 8.280 nan 0.000 0.482 19 D N 3.304 123.860 120.400 0.259 0.000 2.359 19 D HA 0.183 4.822 4.640 -0.001 0.000 0.230 19 D C -1.906 174.487 176.300 0.155 0.000 1.118 19 D CA -2.422 51.640 54.000 0.103 0.000 0.844 19 D CB 1.430 42.209 40.800 -0.034 0.000 1.059 19 D HN 0.243 nan 8.370 nan 0.000 0.493 20 P HA -0.010 nan 4.420 nan 0.000 0.239 20 P C 0.515 177.851 177.300 0.059 0.000 1.184 20 P CA 0.254 63.414 63.100 0.101 0.000 0.760 20 P CB 0.506 32.263 31.700 0.096 0.000 0.884 21 S N -0.971 114.753 115.700 0.041 0.000 2.540 21 S HA 0.155 4.624 4.470 -0.001 0.000 0.218 21 S C 0.600 175.208 174.600 0.012 0.000 0.977 21 S CA -0.088 58.121 58.200 0.015 0.000 0.918 21 S CB 0.110 63.305 63.200 -0.008 0.000 0.806 21 S HN 0.184 nan 8.310 nan 0.000 0.496 22 K N 1.975 122.408 120.400 0.055 0.000 2.376 22 K HA 0.428 4.748 4.320 -0.001 0.000 0.257 22 K C -0.795 175.927 176.600 0.203 0.000 0.939 22 K CA -0.708 55.624 56.287 0.074 0.000 0.809 22 K CB 1.411 33.932 32.500 0.035 0.000 1.121 22 K HN -0.100 nan 8.250 nan 0.000 0.425 23 K N 1.551 122.053 120.400 0.170 0.000 2.267 23 K HA 0.369 4.689 4.320 -0.001 0.000 0.246 23 K C -0.241 176.547 176.600 0.314 0.000 0.954 23 K CA -0.987 55.428 56.287 0.213 0.000 0.824 23 K CB 2.258 34.828 32.500 0.118 0.000 1.167 23 K HN 0.239 nan 8.250 nan 0.000 0.431 24 V N 2.245 122.346 119.914 0.313 0.000 2.555 24 V HA 0.014 4.134 4.120 -0.001 0.000 0.286 24 V C 0.879 177.070 176.094 0.161 0.000 1.044 24 V CA -0.197 62.247 62.300 0.239 0.000 1.026 24 V CB 0.938 32.793 31.823 0.053 0.000 0.981 24 V HN 0.927 nan 8.190 nan 0.000 0.480 25 S N 4.983 120.753 115.700 0.117 0.000 2.584 25 S HA 0.095 4.565 4.470 -0.001 0.000 0.270 25 S C 0.832 175.448 174.600 0.027 0.000 1.346 25 S CA -0.393 57.847 58.200 0.065 0.000 1.018 25 S CB 0.897 64.125 63.200 0.046 0.000 0.899 25 S HN 0.664 nan 8.310 nan 0.000 0.542 26 Q N 0.649 120.463 119.800 0.024 0.000 2.224 26 Q HA -0.103 4.237 4.340 -0.001 0.000 0.203 26 Q C 1.994 177.984 176.000 -0.018 0.000 0.970 26 Q CA 1.269 57.074 55.803 0.002 0.000 0.865 26 Q CB -0.385 28.361 28.738 0.014 0.000 0.922 26 Q HN 0.925 nan 8.270 nan 0.000 0.445 27 E N 0.966 121.161 120.200 -0.008 0.000 2.047 27 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 27 E C 0.993 177.579 176.600 -0.025 0.000 0.987 27 E CA 1.119 57.511 56.400 -0.013 0.000 0.799 27 E CB 0.281 29.979 29.700 -0.003 0.000 0.752 27 E HN 0.242 nan 8.360 nan 0.000 0.449 28 D N 0.589 120.978 120.400 -0.019 0.000 2.144 28 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 28 D C 2.010 178.264 176.300 -0.077 0.000 0.978 28 D CA 0.454 54.435 54.000 -0.031 0.000 0.833 28 D CB -0.277 40.522 40.800 -0.002 0.000 0.961 28 D HN 0.163 nan 8.370 nan 0.000 0.470 29 L N 0.780 121.938 121.223 -0.108 0.000 2.083 29 L HA -0.059 4.281 4.340 -0.001 0.000 0.209 29 L C 2.067 178.853 176.870 -0.140 0.000 1.083 29 L CA 1.592 56.324 54.840 -0.180 0.000 0.752 29 L CB -0.581 41.321 42.059 -0.262 0.000 0.899 29 L HN -0.033 nan 8.230 nan 0.000 0.433 30 A N -1.239 121.524 122.820 -0.095 0.000 1.933 30 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 30 A C 2.239 179.775 177.584 -0.080 0.000 1.175 30 A CA 1.906 53.897 52.037 -0.077 0.000 0.628 30 A CB -1.013 17.957 19.000 -0.049 0.000 0.814 30 A HN 0.304 nan 8.150 nan 0.000 0.444 31 V N -0.274 119.596 119.914 -0.074 0.000 2.307 31 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 31 V C 2.482 178.517 176.094 -0.098 0.000 1.045 31 V CA 1.876 64.134 62.300 -0.070 0.000 1.024 31 V CB -0.800 30.992 31.823 -0.051 0.000 0.651 31 V HN 0.611 nan 8.190 nan 0.000 0.449 32 L N -0.156 120.996 121.223 -0.119 0.000 2.012 32 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 32 L C 2.189 178.933 176.870 -0.209 0.000 1.073 32 L CA 1.967 56.714 54.840 -0.155 0.000 0.748 32 L CB -0.537 41.422 42.059 -0.167 0.000 0.891 32 L HN 0.209 nan 8.230 nan 0.000 0.431 33 L N -0.781 120.322 121.223 -0.201 0.000 2.093 33 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 33 L C 2.559 179.313 176.870 -0.192 0.000 1.085 33 L CA 1.326 56.030 54.840 -0.227 0.000 0.755 33 L CB -0.631 41.329 42.059 -0.164 0.000 0.904 33 L HN 0.334 nan 8.230 nan 0.000 0.435 34 E N 0.727 120.849 120.200 -0.131 0.000 2.106 34 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 34 E C 2.120 178.654 176.600 -0.111 0.000 0.984 34 E CA 1.342 57.687 56.400 -0.092 0.000 0.806 34 E CB -0.043 29.620 29.700 -0.061 0.000 0.750 34 E HN 0.343 nan 8.360 nan 0.000 0.458 35 A N 0.519 123.256 122.820 -0.139 0.000 1.902 35 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 35 A C 2.286 179.741 177.584 -0.215 0.000 1.181 35 A CA 1.372 53.323 52.037 -0.144 0.000 0.623 35 A CB -0.708 18.211 19.000 -0.135 0.000 0.818 35 A HN 0.345 nan 8.150 nan 0.000 0.443 36 L N -1.259 119.750 121.223 -0.356 0.000 2.017 36 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 36 L C 2.810 179.405 176.870 -0.459 0.000 1.073 36 L CA 1.757 56.208 54.840 -0.649 0.000 0.745 36 L CB -0.462 40.872 42.059 -1.209 0.000 0.894 36 L HN 0.446 nan 8.230 nan 0.000 0.432 37 R N 0.568 120.937 120.500 -0.217 0.000 2.105 37 R HA -0.151 4.188 4.340 -0.001 0.000 0.239 37 R C 2.062 178.435 176.300 0.121 0.000 1.135 37 R CA 1.220 57.353 56.100 0.054 0.000 0.967 37 R CB -0.139 30.197 30.300 0.059 0.000 0.861 37 R HN 0.343 nan 8.270 nan 0.000 0.442 38 L N 1.055 122.294 121.223 0.026 0.000 2.599 38 L HA 0.073 4.413 4.340 -0.001 0.000 0.230 38 L C 0.376 177.297 176.870 0.085 0.000 1.141 38 L CA -0.250 54.624 54.840 0.057 0.000 0.877 38 L CB 0.096 42.160 42.059 0.007 0.000 1.009 38 L HN 0.027 nan 8.230 nan 0.000 0.447 39 S N 0.839 116.586 115.700 0.079 0.000 2.558 39 S HA 0.310 4.780 4.470 -0.001 0.000 0.288 39 S C 0.558 175.356 174.600 0.329 0.000 1.318 39 S CA -0.466 57.804 58.200 0.116 0.000 1.056 39 S CB 1.018 64.169 63.200 -0.081 0.000 0.853 39 S HN 0.311 nan 8.310 nan 0.000 0.505 40 A N 2.647 125.606 122.820 0.231 0.000 2.304 40 A HA 0.704 5.024 4.320 -0.001 0.000 0.271 40 A C 0.347 178.077 177.584 0.243 0.000 1.091 40 A CA -0.458 51.693 52.037 0.191 0.000 0.812 40 A CB 0.357 19.410 19.000 0.088 0.000 1.056 40 A HN 1.087 nan 8.150 nan 0.000 0.489 41 S N -0.215 115.528 115.700 0.070 0.000 2.565 41 S HA 0.545 5.014 4.470 -0.001 0.000 0.269 41 S C -0.320 174.190 174.600 -0.151 0.000 1.153 41 S CA -0.138 58.013 58.200 -0.082 0.000 0.835 41 S CB 0.902 63.877 63.200 -0.375 0.000 1.122 41 S HN 1.420 nan 8.310 nan 0.000 0.462 42 S N 1.477 117.050 115.700 -0.213 0.000 2.546 42 S HA 0.215 4.684 4.470 -0.001 0.000 0.290 42 S C 1.379 175.894 174.600 -0.141 0.000 1.290 42 S CA 0.244 58.349 58.200 -0.158 0.000 1.069 42 S CB -1.305 61.879 63.200 -0.027 0.000 0.846 42 S HN 2.028 nan 8.310 nan 0.000 0.495 43 I N 1.558 122.036 120.570 -0.154 0.000 6.045 43 I HA -0.377 3.793 4.170 -0.001 0.000 0.133 43 I C 0.154 176.307 176.117 0.060 0.000 1.812 43 I CA 1.173 62.434 61.300 -0.066 0.000 2.105 43 I CB -2.561 35.377 38.000 -0.102 0.000 3.414 43 I HN 0.819 nan 8.210 nan 0.000 0.192 44 N N 0.789 119.475 118.700 -0.023 0.000 2.714 44 N HA -0.233 4.507 4.740 -0.001 0.000 0.250 44 N C 1.126 176.621 175.510 -0.024 0.000 1.117 44 N CA 1.408 54.448 53.050 -0.017 0.000 0.719 44 N CB -1.146 37.362 38.487 0.035 0.000 1.081 44 N HN 1.027 nan 8.380 nan 0.000 0.557 45 S N -0.780 114.840 115.700 -0.134 0.000 2.399 45 S HA -0.191 4.279 4.470 -0.001 0.000 0.231 45 S C 0.704 175.104 174.600 -0.334 0.000 1.022 45 S CA 1.269 59.347 58.200 -0.202 0.000 0.983 45 S CB -0.305 62.511 63.200 -0.640 0.000 0.803 45 S HN 0.535 nan 8.310 nan 0.000 0.480 46 Q N 1.424 120.785 119.800 -0.730 0.000 2.431 46 Q HA -0.109 4.231 4.340 -0.001 0.000 0.344 46 Q C -2.259 173.104 176.000 -1.062 0.000 1.384 46 Q CA 0.480 55.445 55.803 -1.397 0.000 0.984 46 Q CB -1.570 26.779 28.738 -0.647 0.000 1.204 46 Q HN 0.598 nan 8.270 nan 0.000 0.392 47 P HA 0.023 nan 4.420 nan 0.000 0.220 47 P C -0.952 176.356 177.300 0.014 0.000 1.778 47 P CA 0.313 63.277 63.100 -0.227 0.000 0.912 47 P CB -0.647 30.853 31.700 -0.335 0.000 1.861 48 W N -0.660 120.681 121.300 0.068 0.000 3.038 48 W HA 0.784 5.444 4.660 -0.001 0.000 0.347 48 W C -1.437 174.862 176.519 -0.367 0.000 1.219 48 W CA -1.864 55.410 57.345 -0.118 0.000 1.142 48 W CB 0.772 30.012 29.460 -0.367 0.000 1.484 48 W HN -0.204 nan 8.180 nan 0.000 0.586 49 K N 0.955 121.124 120.400 -0.385 0.000 2.550 49 K HA 0.564 4.883 4.320 -0.001 0.000 0.252 49 K C -2.215 173.900 176.600 -0.807 0.000 0.943 49 K CA -0.558 55.367 56.287 -0.604 0.000 0.806 49 K CB 1.416 33.461 32.500 -0.759 0.000 1.289 49 K HN 0.384 nan 8.250 nan 0.000 0.435 50 F N 5.049 124.832 119.950 -0.277 0.000 2.375 50 F HA 0.461 4.988 4.527 -0.000 0.000 0.361 50 F C -0.005 175.596 175.800 -0.331 0.000 1.117 50 F CA -0.701 57.041 58.000 -0.431 0.000 1.037 50 F CB 0.885 39.559 39.000 -0.544 0.000 1.192 50 F HN 0.210 nan 8.300 nan 0.000 0.452 51 I N 4.342 124.791 120.570 -0.202 0.000 2.312 51 I HA 0.303 4.473 4.170 -0.001 0.000 0.290 51 I C -0.599 175.407 176.117 -0.184 0.000 1.008 51 I CA -0.794 60.383 61.300 -0.205 0.000 1.226 51 I CB 1.123 38.947 38.000 -0.293 0.000 1.371 51 I HN 0.212 nan 8.210 nan 0.000 0.468 52 V N 7.273 127.114 119.914 -0.122 0.000 2.364 52 V HA 0.267 4.387 4.120 -0.001 0.000 0.272 52 V C 0.353 176.424 176.094 -0.039 0.000 1.036 52 V CA -0.541 61.717 62.300 -0.071 0.000 0.880 52 V CB 1.128 32.931 31.823 -0.034 0.000 0.991 52 V HN 0.410 nan 8.190 nan 0.000 0.460 53 I N 4.752 125.302 120.570 -0.033 0.000 2.281 53 I HA 0.294 4.464 4.170 -0.001 0.000 0.293 53 I C 0.965 177.078 176.117 -0.007 0.000 1.085 53 I CA 0.532 61.824 61.300 -0.014 0.000 1.257 53 I CB 0.608 38.599 38.000 -0.015 0.000 1.430 53 I HN 0.847 nan 8.210 nan 0.000 0.489 54 E N 4.061 124.252 120.200 -0.016 0.000 2.357 54 E HA 0.018 4.368 4.350 -0.001 0.000 0.202 54 E C 0.804 177.330 176.600 -0.122 0.000 0.855 54 E CA 0.044 56.373 56.400 -0.117 0.000 1.048 54 E CB 0.583 30.285 29.700 0.004 0.000 1.037 54 E HN 0.613 nan 8.360 nan 0.000 0.499 55 S N 0.667 116.341 115.700 -0.042 0.000 2.593 55 S HA 0.038 4.508 4.470 -0.001 0.000 0.269 55 S C 0.538 175.123 174.600 -0.025 0.000 1.334 55 S CA -0.185 57.997 58.200 -0.030 0.000 1.015 55 S CB 1.069 64.268 63.200 -0.002 0.000 0.912 55 S HN 0.083 nan 8.310 nan 0.000 0.541 56 D N 1.579 121.964 120.400 -0.025 0.000 2.144 56 D HA -0.013 4.627 4.640 -0.001 0.000 0.199 56 D C 2.181 178.480 176.300 -0.002 0.000 0.984 56 D CA 1.766 55.753 54.000 -0.021 0.000 0.834 56 D CB -0.741 40.045 40.800 -0.024 0.000 0.955 56 D HN 0.707 nan 8.370 nan 0.000 0.465 57 A N 0.777 123.600 122.820 0.005 0.000 1.877 57 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 57 A C 2.290 179.900 177.584 0.043 0.000 1.186 57 A CA 2.203 54.249 52.037 0.015 0.000 0.620 57 A CB -0.807 18.200 19.000 0.013 0.000 0.822 57 A HN 0.234 nan 8.150 nan 0.000 0.443 58 A N -0.565 122.295 122.820 0.067 0.000 1.930 58 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 58 A C 2.071 179.750 177.584 0.158 0.000 1.175 58 A CA 1.651 53.773 52.037 0.142 0.000 0.627 58 A CB -0.322 18.760 19.000 0.136 0.000 0.815 58 A HN 0.352 nan 8.150 nan 0.000 0.443 59 K N -0.492 119.960 120.400 0.088 0.000 2.097 59 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 59 K C 2.157 178.833 176.600 0.127 0.000 1.049 59 K CA 1.682 58.024 56.287 0.092 0.000 0.933 59 K CB -0.271 32.245 32.500 0.027 0.000 0.717 59 K HN 0.590 nan 8.250 nan 0.000 0.442 60 Q N 1.402 121.249 119.800 0.078 0.000 2.079 60 Q HA -0.086 4.253 4.340 -0.001 0.000 0.200 60 Q C 1.960 178.034 176.000 0.124 0.000 0.974 60 Q CA 1.550 57.395 55.803 0.070 0.000 0.840 60 Q CB -0.024 28.721 28.738 0.011 0.000 0.898 60 Q HN 0.193 nan 8.270 nan 0.000 0.430 61 R N -0.836 119.713 120.500 0.082 0.000 2.091 61 R HA -0.135 4.205 4.340 -0.001 0.000 0.238 61 R C 2.222 178.590 176.300 0.114 0.000 1.136 61 R CA 1.697 57.794 56.100 -0.005 0.000 0.959 61 R CB -0.366 29.828 30.300 -0.177 0.000 0.856 61 R HN 0.315 nan 8.270 nan 0.000 0.437 62 M N -0.341 119.444 119.600 0.309 0.000 2.175 62 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 62 M C 1.946 178.466 176.300 0.366 0.000 1.063 62 M CA 1.824 57.350 55.300 0.377 0.000 1.119 62 M CB -0.350 32.452 32.600 0.336 0.000 1.377 62 M HN 0.175 nan 8.290 nan 0.000 0.415 63 H N -0.316 118.894 119.070 0.233 0.000 2.387 63 H HA -0.129 4.427 4.556 -0.001 0.000 0.299 63 H C 1.247 176.731 175.328 0.260 0.000 1.090 63 H CA 2.326 58.519 56.048 0.242 0.000 1.332 63 H CB -0.100 29.730 29.762 0.113 0.000 1.386 63 H HN 0.394 nan 8.280 nan 0.000 0.516 64 D N -0.570 119.983 120.400 0.255 0.000 2.264 64 D HA -0.120 4.519 4.640 -0.001 0.000 0.208 64 D C 2.161 178.491 176.300 0.050 0.000 0.966 64 D CA 1.147 55.229 54.000 0.137 0.000 0.864 64 D CB -0.347 40.508 40.800 0.092 0.000 0.933 64 D HN 0.550 nan 8.370 nan 0.000 0.499 65 S N -0.499 115.209 115.700 0.014 0.000 2.547 65 S HA -0.091 4.379 4.470 -0.001 0.000 0.235 65 S C 1.170 175.584 174.600 -0.310 0.000 0.980 65 S CA 0.193 58.303 58.200 -0.149 0.000 0.941 65 S CB -0.589 62.499 63.200 -0.186 0.000 0.763 65 S HN 0.118 nan 8.310 nan 0.000 0.532 66 F N 1.164 121.088 119.950 -0.043 0.000 2.639 66 F HA 0.595 5.122 4.527 -0.001 0.000 0.300 66 F C 2.100 177.867 175.800 -0.054 0.000 1.109 66 F CA -0.342 57.628 58.000 -0.051 0.000 1.335 66 F CB -0.355 38.576 39.000 -0.116 0.000 1.014 66 F HN 0.244 nan 8.300 nan 0.000 0.537 67 A N 1.615 124.473 122.820 0.063 0.000 1.884 67 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 67 A C 1.918 179.527 177.584 0.041 0.000 1.197 67 A CA 2.306 54.370 52.037 0.044 0.000 0.637 67 A CB -0.638 18.375 19.000 0.021 0.000 0.827 67 A HN 0.541 nan 8.150 nan 0.000 0.450 68 N N -2.438 116.278 118.700 0.026 0.000 2.238 68 N HA 0.341 5.080 4.740 -0.001 0.000 0.235 68 N C -0.232 175.280 175.510 0.004 0.000 1.209 68 N CA 0.025 53.084 53.050 0.016 0.000 0.879 68 N CB 0.730 39.219 38.487 0.003 0.000 1.136 68 N HN 0.532 nan 8.380 nan 0.000 0.517 69 M N 0.765 120.383 119.600 0.030 0.000 2.414 69 M HA 0.150 4.630 4.480 -0.001 0.000 0.287 69 M C -1.149 175.245 176.300 0.155 0.000 1.181 69 M CA -0.250 55.034 55.300 -0.027 0.000 0.933 69 M CB 1.260 33.807 32.600 -0.088 0.000 1.732 69 M HN 0.097 nan 8.290 nan 0.000 0.486 70 H N 2.350 121.585 119.070 0.275 0.000 2.592 70 H HA -0.159 4.397 4.556 -0.000 0.000 0.323 70 H C -0.051 175.501 175.328 0.373 0.000 1.117 70 H CA 1.132 57.438 56.048 0.430 0.000 1.120 70 H CB -1.319 28.693 29.762 0.416 0.000 1.561 70 H HN 0.742 nan 8.280 nan 0.000 0.409 71 Q N -0.331 119.682 119.800 0.354 0.000 2.482 71 Q HA -0.026 4.314 4.340 -0.001 0.000 0.209 71 Q C 1.835 177.868 176.000 0.055 0.000 0.961 71 Q CA 0.841 56.728 55.803 0.140 0.000 0.945 71 Q CB -0.110 28.686 28.738 0.097 0.000 1.012 71 Q HN 0.660 nan 8.270 nan 0.000 0.515 72 F N -1.098 118.849 119.950 -0.005 0.000 2.456 72 F HA 0.114 4.641 4.527 -0.001 0.000 0.298 72 F C 1.290 176.985 175.800 -0.175 0.000 1.104 72 F CA 0.382 58.352 58.000 -0.049 0.000 1.435 72 F CB -0.223 38.799 39.000 0.038 0.000 1.078 72 F HN -0.054 nan 8.300 nan 0.000 0.546 73 N N 0.626 118.786 118.700 -0.901 0.000 2.392 73 N HA -0.072 4.668 4.740 -0.001 0.000 0.177 73 N C 1.796 176.701 175.510 -1.009 0.000 1.066 73 N CA 0.565 53.080 53.050 -0.892 0.000 0.895 73 N CB -0.323 37.739 38.487 -0.709 0.000 0.988 73 N HN 0.550 nan 8.380 nan 0.000 0.457 74 Q N 0.947 120.081 119.800 -1.110 0.000 2.135 74 Q HA -0.068 4.271 4.340 -0.001 0.000 0.204 74 Q C -0.947 174.722 176.000 -0.551 0.000 0.981 74 Q CA 1.404 56.543 55.803 -1.107 0.000 0.856 74 Q CB -0.483 27.787 28.738 -0.781 0.000 0.902 74 Q HN 0.216 nan 8.270 nan 0.000 0.425 75 P HA -0.162 nan 4.420 nan 0.000 0.219 75 P C 0.444 177.683 177.300 -0.102 0.000 1.146 75 P CA 1.166 64.141 63.100 -0.208 0.000 0.808 75 P CB -0.090 31.491 31.700 -0.199 0.000 0.779 76 H N -0.974 118.053 119.070 -0.071 0.000 2.423 76 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 76 H C 1.952 177.211 175.328 -0.116 0.000 1.075 76 H CA 0.724 56.754 56.048 -0.029 0.000 1.342 76 H CB -0.868 28.878 29.762 -0.027 0.000 1.395 76 H HN 0.092 nan 8.280 nan 0.000 0.530 77 I N 1.325 121.897 120.570 0.003 0.000 2.118 77 I HA -0.279 3.891 4.170 -0.001 0.000 0.241 77 I C 2.101 178.234 176.117 0.026 0.000 1.070 77 I CA 1.458 62.777 61.300 0.032 0.000 1.327 77 I CB -0.856 37.214 38.000 0.117 0.000 1.034 77 I HN 0.195 nan 8.210 nan 0.000 0.405 78 K N 0.395 120.829 120.400 0.057 0.000 2.228 78 K HA 0.074 4.394 4.320 -0.001 0.000 0.202 78 K C 2.152 178.759 176.600 0.011 0.000 1.051 78 K CA 1.043 57.343 56.287 0.021 0.000 0.960 78 K CB -0.032 32.470 32.500 0.005 0.000 0.743 78 K HN 0.290 nan 8.250 nan 0.000 0.458 79 A N 1.560 124.405 122.820 0.043 0.000 1.970 79 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 79 A C 1.636 179.239 177.584 0.032 0.000 1.170 79 A CA 0.734 52.824 52.037 0.088 0.000 0.645 79 A CB -0.761 18.361 19.000 0.203 0.000 0.816 79 A HN 0.550 nan 8.150 nan 0.000 0.447 80 C N -2.412 116.783 119.300 -0.176 0.000 2.560 80 C HA 0.630 5.089 4.460 -0.001 0.000 0.334 80 C C 2.134 177.009 174.990 -0.192 0.000 1.404 80 C CA 0.183 58.937 59.018 -0.441 0.000 2.410 80 C CB 0.728 27.892 27.740 -0.959 0.000 2.268 80 C HN 0.440 nan 8.230 nan 0.000 0.673 81 S N -0.421 115.194 115.700 -0.143 0.000 2.341 81 S HA 0.115 4.585 4.470 -0.001 0.000 0.216 81 S C 0.323 174.836 174.600 -0.146 0.000 1.034 81 S CA 0.920 59.103 58.200 -0.028 0.000 0.964 81 S CB -0.453 62.849 63.200 0.170 0.000 0.882 81 S HN 0.923 nan 8.310 nan 0.000 0.469 82 H N -1.410 117.584 119.070 -0.126 0.000 2.980 82 H HA 0.661 5.216 4.556 -0.001 0.000 0.367 82 H C -1.350 173.906 175.328 -0.120 0.000 1.206 82 H CA -0.584 55.404 56.048 -0.100 0.000 1.126 82 H CB 1.835 31.545 29.762 -0.087 0.000 1.838 82 H HN 0.058 nan 8.280 nan 0.000 0.552 83 V N 2.771 122.708 119.914 0.039 0.000 2.604 83 V HA 0.429 4.548 4.120 -0.001 0.000 0.305 83 V C -0.325 175.759 176.094 -0.017 0.000 1.043 83 V CA -0.613 61.685 62.300 -0.003 0.000 0.888 83 V CB 1.735 33.561 31.823 0.006 0.000 0.995 83 V HN 0.546 nan 8.190 nan 0.000 0.429 84 I N 5.009 125.569 120.570 -0.017 0.000 2.406 84 I HA 0.456 4.625 4.170 -0.001 0.000 0.290 84 I C -0.698 175.395 176.117 -0.040 0.000 0.999 84 I CA -0.509 60.742 61.300 -0.083 0.000 1.124 84 I CB 1.826 39.736 38.000 -0.150 0.000 1.289 84 I HN 0.323 nan 8.210 nan 0.000 0.441 85 L N 5.902 127.044 121.223 -0.136 0.000 2.275 85 L HA 0.418 4.757 4.340 -0.001 0.000 0.288 85 L C -0.917 175.895 176.870 -0.096 0.000 1.046 85 L CA -0.439 54.356 54.840 -0.074 0.000 0.805 85 L CB 0.757 42.697 42.059 -0.197 0.000 1.193 85 L HN 0.416 nan 8.230 nan 0.000 0.426 86 F N 2.554 122.489 119.950 -0.024 0.000 2.335 86 F HA 0.461 4.987 4.527 -0.001 0.000 0.365 86 F C 0.696 176.500 175.800 0.006 0.000 1.122 86 F CA -0.375 57.639 58.000 0.022 0.000 1.151 86 F CB 1.068 40.071 39.000 0.004 0.000 1.282 86 F HN 0.447 nan 8.300 nan 0.000 0.513 87 A N 4.622 127.463 122.820 0.036 0.000 2.312 87 A HA 0.619 4.938 4.320 -0.001 0.000 0.326 87 A C -0.450 177.295 177.584 0.270 0.000 1.172 87 A CA -0.778 51.326 52.037 0.112 0.000 0.821 87 A CB 0.639 19.618 19.000 -0.036 0.000 1.166 87 A HN 0.711 nan 8.150 nan 0.000 0.493 88 N N 2.110 121.029 118.700 0.365 0.000 2.314 88 N HA 0.284 5.024 4.740 -0.001 0.000 0.304 88 N C -0.945 174.724 175.510 0.266 0.000 1.073 88 N CA -0.706 52.552 53.050 0.346 0.000 0.822 88 N CB 1.895 40.548 38.487 0.275 0.000 1.280 88 N HN 0.571 nan 8.380 nan 0.000 0.489 89 K N 1.683 122.119 120.400 0.060 0.000 2.401 89 K HA 0.123 4.442 4.320 -0.001 0.000 0.278 89 K C 1.240 177.805 176.600 -0.058 0.000 1.018 89 K CA -0.314 55.771 56.287 -0.335 0.000 0.981 89 K CB 0.796 33.108 32.500 -0.314 0.000 0.933 89 K HN 0.540 nan 8.250 nan 0.000 0.477 90 L N 1.793 122.960 121.223 -0.093 0.000 2.005 90 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 90 L C 0.979 177.931 176.870 0.136 0.000 1.072 90 L CA 1.013 55.880 54.840 0.046 0.000 0.744 90 L CB -0.235 41.840 42.059 0.028 0.000 0.895 90 L HN 0.660 nan 8.230 nan 0.000 0.433 91 S N -2.286 113.493 115.700 0.131 0.000 2.557 91 S HA 0.375 4.844 4.470 -0.001 0.000 0.291 91 S C -1.230 173.499 174.600 0.216 0.000 1.116 91 S CA -0.656 57.731 58.200 0.312 0.000 0.992 91 S CB 1.500 64.847 63.200 0.245 0.000 1.028 91 S HN 0.106 nan 8.310 nan 0.000 0.484 92 Y N 3.558 123.865 120.300 0.011 0.000 2.331 92 Y HA 0.522 5.072 4.550 -0.000 0.000 0.338 92 Y C 0.655 176.549 175.900 -0.011 0.000 0.976 92 Y CA 0.037 58.099 58.100 -0.063 0.000 1.137 92 Y CB 1.387 39.817 38.460 -0.050 0.000 1.172 92 Y HN 1.018 nan 8.280 nan 0.000 0.478 93 T N 2.359 116.843 114.554 -0.117 0.000 2.922 93 T HA 0.285 4.634 4.350 -0.001 0.000 0.281 93 T C 1.134 175.845 174.700 0.018 0.000 1.005 93 T CA -0.885 61.261 62.100 0.077 0.000 0.982 93 T CB 1.534 70.400 68.868 -0.004 0.000 1.158 93 T HN 0.695 nan 8.240 nan 0.000 0.566 94 R N 0.325 120.731 120.500 -0.157 0.000 2.148 94 R HA -0.101 4.239 4.340 -0.001 0.000 0.227 94 R C 0.955 177.202 176.300 -0.089 0.000 1.103 94 R CA 1.621 57.449 56.100 -0.454 0.000 0.983 94 R CB -0.936 29.082 30.300 -0.470 0.000 0.874 94 R HN 0.728 nan 8.270 nan 0.000 0.451 95 D N 0.981 121.330 120.400 -0.086 0.000 2.123 95 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 95 D C 1.294 177.549 176.300 -0.074 0.000 0.976 95 D CA 1.061 55.030 54.000 -0.052 0.000 0.831 95 D CB -0.169 40.597 40.800 -0.056 0.000 0.974 95 D HN 0.268 nan 8.370 nan 0.000 0.469 96 D N -0.047 120.244 120.400 -0.183 0.000 2.144 96 D HA -0.168 4.472 4.640 -0.001 0.000 0.199 96 D C 1.896 178.103 176.300 -0.155 0.000 0.984 96 D CA 0.655 54.469 54.000 -0.310 0.000 0.834 96 D CB -0.325 40.000 40.800 -0.792 0.000 0.955 96 D HN 0.242 nan 8.370 nan 0.000 0.465 97 Y N 1.480 121.661 120.300 -0.198 0.000 2.314 97 Y HA -0.117 4.433 4.550 -0.001 0.000 0.293 97 Y C 1.837 177.693 175.900 -0.072 0.000 1.129 97 Y CA 0.978 59.106 58.100 0.047 0.000 1.201 97 Y CB -0.322 38.246 38.460 0.180 0.000 0.999 97 Y HN -0.115 nan 8.280 nan 0.000 0.541 98 D N -0.914 119.462 120.400 -0.040 0.000 2.178 98 D HA -0.166 4.474 4.640 -0.001 0.000 0.201 98 D C 2.151 178.382 176.300 -0.115 0.000 0.980 98 D CA 1.310 55.277 54.000 -0.054 0.000 0.842 98 D CB -0.024 40.863 40.800 0.144 0.000 0.948 98 D HN 0.182 nan 8.370 nan 0.000 0.472 99 V N -0.301 119.570 119.914 -0.072 0.000 2.332 99 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 99 V C 2.476 178.521 176.094 -0.082 0.000 1.055 99 V CA 1.306 63.574 62.300 -0.052 0.000 1.038 99 V CB -0.375 31.436 31.823 -0.020 0.000 0.651 99 V HN 0.181 nan 8.190 nan 0.000 0.450 100 V N -0.448 119.394 119.914 -0.120 0.000 2.307 100 V HA -0.215 3.905 4.120 -0.001 0.000 0.245 100 V C 2.267 178.205 176.094 -0.260 0.000 1.045 100 V CA 1.885 64.095 62.300 -0.149 0.000 1.024 100 V CB -0.458 31.307 31.823 -0.097 0.000 0.651 100 V HN 0.431 nan 8.190 nan 0.000 0.449 101 L N -0.282 120.662 121.223 -0.465 0.000 2.083 101 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 101 L C 2.603 179.344 176.870 -0.216 0.000 1.083 101 L CA 1.485 56.068 54.840 -0.428 0.000 0.752 101 L CB -0.606 41.049 42.059 -0.674 0.000 0.899 101 L HN 0.320 nan 8.230 nan 0.000 0.433 102 S N -0.147 115.459 115.700 -0.157 0.000 2.368 102 S HA -0.197 4.273 4.470 -0.001 0.000 0.224 102 S C 1.940 176.503 174.600 -0.062 0.000 1.029 102 S CA 1.387 59.540 58.200 -0.078 0.000 0.988 102 S CB -0.122 63.049 63.200 -0.048 0.000 0.838 102 S HN 0.234 nan 8.310 nan 0.000 0.462 103 K N 2.226 122.587 120.400 -0.065 0.000 2.148 103 K HA 0.134 4.454 4.320 -0.001 0.000 0.204 103 K C 1.877 178.451 176.600 -0.043 0.000 1.050 103 K CA 1.238 57.500 56.287 -0.041 0.000 0.942 103 K CB -0.603 31.880 32.500 -0.028 0.000 0.724 103 K HN 0.232 nan 8.250 nan 0.000 0.446 104 A N -0.001 122.777 122.820 -0.070 0.000 1.930 104 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 104 A C 2.226 179.782 177.584 -0.046 0.000 1.175 104 A CA 1.588 53.589 52.037 -0.060 0.000 0.627 104 A CB -0.573 18.372 19.000 -0.090 0.000 0.815 104 A HN 0.120 nan 8.150 nan 0.000 0.443 105 V N -0.218 119.666 119.914 -0.050 0.000 2.358 105 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 105 V C 3.017 179.099 176.094 -0.020 0.000 1.047 105 V CA 1.792 64.073 62.300 -0.032 0.000 1.035 105 V CB -1.116 30.690 31.823 -0.028 0.000 0.658 105 V HN 0.595 nan 8.190 nan 0.000 0.452 106 A N -0.317 122.491 122.820 -0.021 0.000 1.930 106 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 106 A C 1.868 179.447 177.584 -0.009 0.000 1.175 106 A CA 1.822 53.852 52.037 -0.012 0.000 0.627 106 A CB -0.487 18.506 19.000 -0.011 0.000 0.815 106 A HN 0.513 nan 8.150 nan 0.000 0.443 107 D N -1.082 119.311 120.400 -0.011 0.000 2.363 107 D HA 0.092 4.732 4.640 -0.001 0.000 0.226 107 D C 0.031 176.328 176.300 -0.005 0.000 1.020 107 D CA 0.489 54.486 54.000 -0.006 0.000 0.892 107 D CB 0.125 40.922 40.800 -0.004 0.000 0.900 107 D HN 0.237 nan 8.370 nan 0.000 0.531 108 K N -0.986 119.410 120.400 -0.008 0.000 3.291 108 K HA -0.220 4.100 4.320 -0.001 0.000 0.290 108 K C 1.144 177.742 176.600 -0.005 0.000 1.235 108 K CA 0.735 57.019 56.287 -0.005 0.000 0.848 108 K CB -1.768 30.731 32.500 -0.002 0.000 1.295 108 K HN 0.427 nan 8.250 nan 0.000 0.497 109 R N -0.033 120.462 120.500 -0.009 0.000 2.223 109 R HA 0.259 4.599 4.340 -0.001 0.000 0.198 109 R C 1.181 177.477 176.300 -0.007 0.000 0.984 109 R CA 0.890 56.986 56.100 -0.007 0.000 1.018 109 R CB 0.036 30.332 30.300 -0.006 0.000 0.945 109 R HN 0.445 nan 8.270 nan 0.000 0.479 110 I N -1.849 118.713 120.570 -0.014 0.000 2.865 110 I HA 0.528 4.697 4.170 -0.001 0.000 0.302 110 I C -1.128 174.983 176.117 -0.009 0.000 1.140 110 I CA -1.205 60.088 61.300 -0.011 0.000 1.021 110 I CB 2.687 40.673 38.000 -0.022 0.000 1.233 110 I HN -0.234 nan 8.210 nan 0.000 0.427 111 T N 1.491 116.045 114.554 -0.001 0.000 2.927 111 T HA 0.175 4.525 4.350 -0.001 0.000 0.281 111 T C 0.797 175.500 174.700 0.006 0.000 0.998 111 T CA -0.208 61.893 62.100 0.002 0.000 1.019 111 T CB 1.830 70.702 68.868 0.007 0.000 1.061 111 T HN 0.810 nan 8.240 nan 0.000 0.518 112 E N 1.460 121.665 120.200 0.008 0.000 2.086 112 E HA -0.233 4.117 4.350 -0.001 0.000 0.200 112 E C 2.108 178.724 176.600 0.028 0.000 1.012 112 E CA 1.931 58.341 56.400 0.015 0.000 0.812 112 E CB -0.044 29.664 29.700 0.013 0.000 0.743 112 E HN 0.715 nan 8.360 nan 0.000 0.453 113 E N 0.330 120.545 120.200 0.025 0.000 2.150 113 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 113 E C 1.935 178.560 176.600 0.042 0.000 0.985 113 E CA 1.210 57.629 56.400 0.032 0.000 0.814 113 E CB -0.526 29.189 29.700 0.024 0.000 0.752 113 E HN 0.523 nan 8.360 nan 0.000 0.466 114 Q N 0.891 120.712 119.800 0.034 0.000 2.297 114 Q HA -0.049 4.290 4.340 -0.001 0.000 0.204 114 Q C 2.178 178.205 176.000 0.045 0.000 0.962 114 Q CA 1.095 56.920 55.803 0.037 0.000 0.879 114 Q CB -0.167 28.584 28.738 0.022 0.000 0.947 114 Q HN 0.258 nan 8.270 nan 0.000 0.462 115 K N 1.201 121.625 120.400 0.040 0.000 2.032 115 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 115 K C 1.703 178.400 176.600 0.162 0.000 1.048 115 K CA 1.410 57.719 56.287 0.037 0.000 0.927 115 K CB 0.186 32.711 32.500 0.041 0.000 0.712 115 K HN 0.058 nan 8.250 nan 0.000 0.441 116 E N 0.322 120.641 120.200 0.199 0.000 2.153 116 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 116 E C 1.927 178.674 176.600 0.244 0.000 0.988 116 E CA 1.235 57.795 56.400 0.267 0.000 0.811 116 E CB -0.301 29.473 29.700 0.123 0.000 0.746 116 E HN 0.483 nan 8.360 nan 0.000 0.466 117 A N 1.266 124.178 122.820 0.154 0.000 2.014 117 A HA 0.105 4.425 4.320 -0.001 0.000 0.218 117 A C 2.325 179.997 177.584 0.147 0.000 1.163 117 A CA 1.387 53.502 52.037 0.130 0.000 0.652 117 A CB -0.279 18.772 19.000 0.085 0.000 0.808 117 A HN 0.240 nan 8.150 nan 0.000 0.449 118 A N -1.593 121.300 122.820 0.122 0.000 2.067 118 A HA 0.157 4.477 4.320 -0.001 0.000 0.217 118 A C 1.591 179.275 177.584 0.165 0.000 1.156 118 A CA 0.626 52.714 52.037 0.086 0.000 0.683 118 A CB -0.654 18.320 19.000 -0.043 0.000 0.808 118 A HN 0.413 nan 8.150 nan 0.000 0.455 119 F N 0.203 120.267 119.950 0.189 0.000 2.641 119 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 119 F C 2.401 178.364 175.800 0.272 0.000 1.146 119 F CA 0.486 58.644 58.000 0.262 0.000 1.464 119 F CB -0.117 38.956 39.000 0.122 0.000 1.101 119 F HN 0.297 nan 8.300 nan 0.000 0.585 120 A N -1.119 121.912 122.820 0.352 0.000 1.968 120 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 120 A C 2.373 180.113 177.584 0.259 0.000 1.169 120 A CA 1.632 53.824 52.037 0.257 0.000 0.638 120 A CB -0.797 18.309 19.000 0.177 0.000 0.812 120 A HN 0.238 nan 8.150 nan 0.000 0.446 121 S N -0.941 114.939 115.700 0.300 0.000 2.442 121 S HA -0.106 4.364 4.470 -0.001 0.000 0.236 121 S C 1.364 176.121 174.600 0.262 0.000 1.007 121 S CA 0.897 59.294 58.200 0.329 0.000 0.965 121 S CB -0.488 62.867 63.200 0.259 0.000 0.773 121 S HN 0.599 nan 8.310 nan 0.000 0.504 122 F N 2.689 122.665 119.950 0.044 0.000 2.494 122 F HA -0.033 4.494 4.527 -0.001 0.000 0.298 122 F C 1.894 177.662 175.800 -0.053 0.000 1.106 122 F CA 0.701 58.647 58.000 -0.091 0.000 1.452 122 F CB -0.174 38.887 39.000 0.102 0.000 1.085 122 F HN -0.022 nan 8.300 nan 0.000 0.569 123 K N 0.380 120.769 120.400 -0.017 0.000 2.074 123 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 123 K C 1.844 178.213 176.600 -0.385 0.000 1.048 123 K CA 1.972 58.145 56.287 -0.190 0.000 0.926 123 K CB -0.977 31.395 32.500 -0.213 0.000 0.713 123 K HN 0.302 nan 8.250 nan 0.000 0.444 124 F N -0.273 119.459 119.950 -0.364 0.000 2.192 124 F HA -0.204 4.323 4.527 -0.001 0.000 0.301 124 F C 2.136 177.411 175.800 -0.875 0.000 1.079 124 F CA 1.093 58.801 58.000 -0.486 0.000 1.303 124 F CB -0.443 38.348 39.000 -0.349 0.000 1.024 124 F HN -0.143 nan 8.300 nan 0.000 0.494 125 V N -0.340 119.042 119.914 -0.887 0.000 2.379 125 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 125 V C 1.986 177.664 176.094 -0.692 0.000 1.044 125 V CA 1.876 63.461 62.300 -1.192 0.000 1.036 125 V CB -0.609 30.299 31.823 -1.524 0.000 0.664 125 V HN 0.296 nan 8.190 nan 0.000 0.453 126 E N 0.130 119.988 120.200 -0.571 0.000 2.150 126 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 126 E C 1.936 178.397 176.600 -0.232 0.000 0.985 126 E CA 0.797 57.039 56.400 -0.263 0.000 0.814 126 E CB -0.153 29.435 29.700 -0.186 0.000 0.752 126 E HN 0.330 nan 8.360 nan 0.000 0.466 127 L N 1.062 122.095 121.223 -0.318 0.000 2.465 127 L HA -0.061 4.278 4.340 -0.001 0.000 0.224 127 L C 0.955 177.676 176.870 -0.249 0.000 1.145 127 L CA 1.198 55.875 54.840 -0.271 0.000 0.834 127 L CB -0.112 41.755 42.059 -0.320 0.000 0.944 127 L HN 0.101 nan 8.230 nan 0.000 0.451 128 N N -2.076 116.441 118.700 -0.305 0.000 2.338 128 N HA 0.075 4.815 4.740 -0.001 0.000 0.251 128 N C -0.400 175.021 175.510 -0.148 0.000 1.199 128 N CA -0.054 52.859 53.050 -0.228 0.000 0.879 128 N CB 0.495 38.726 38.487 -0.426 0.000 1.159 128 N HN 0.136 nan 8.380 nan 0.000 0.514 129 C N 0.990 120.162 119.300 -0.213 0.000 2.605 129 C HA 0.184 4.644 4.460 -0.001 0.000 0.404 129 C C 0.824 175.658 174.990 -0.258 0.000 1.284 129 C CA 0.008 58.788 59.018 -0.395 0.000 2.199 129 C CB 0.071 27.657 27.740 -0.257 0.000 2.647 129 C HN 0.389 nan 8.230 nan 0.000 0.604 130 D N 1.161 121.394 120.400 -0.279 0.000 2.411 130 D HA 0.120 4.759 4.640 -0.001 0.000 0.251 130 D C 1.367 177.603 176.300 -0.105 0.000 1.201 130 D CA -0.094 53.819 54.000 -0.144 0.000 0.996 130 D CB 0.550 41.283 40.800 -0.111 0.000 1.101 130 D HN 0.714 nan 8.370 nan 0.000 0.504 131 E N 0.472 120.632 120.200 -0.066 0.000 2.268 131 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 131 E C 0.220 176.794 176.600 -0.043 0.000 0.995 131 E CA 1.023 57.394 56.400 -0.048 0.000 0.836 131 E CB -0.123 29.558 29.700 -0.033 0.000 0.763 131 E HN 0.285 nan 8.360 nan 0.000 0.491 132 N N 0.457 119.130 118.700 -0.045 0.000 2.280 132 N HA 0.105 4.844 4.740 -0.001 0.000 0.192 132 N C 0.880 176.365 175.510 -0.042 0.000 1.109 132 N CA 0.894 53.925 53.050 -0.032 0.000 0.855 132 N CB 1.170 39.647 38.487 -0.016 0.000 0.974 132 N HN 0.425 nan 8.380 nan 0.000 0.482 133 G N 0.986 109.736 108.800 -0.083 0.000 2.131 133 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.223 133 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.223 133 G C -0.222 174.581 174.900 -0.161 0.000 0.990 133 G CA -0.169 44.867 45.100 -0.107 0.000 0.671 133 G HN 0.382 nan 8.290 nan 0.000 0.521 134 E N -0.873 119.217 120.200 -0.183 0.000 2.239 134 E HA 0.657 5.006 4.350 -0.001 0.000 0.261 134 E C 0.173 176.574 176.600 -0.332 0.000 1.016 134 E CA -0.966 55.358 56.400 -0.126 0.000 0.882 134 E CB 0.863 30.558 29.700 -0.008 0.000 1.190 134 E HN 0.428 nan 8.360 nan 0.000 0.415 135 H N 0.453 119.585 119.070 0.104 0.000 2.767 135 H HA 0.063 4.619 4.556 -0.001 0.000 0.260 135 H C 0.896 176.345 175.328 0.202 0.000 1.172 135 H CA 0.065 56.208 56.048 0.158 0.000 1.048 135 H CB 0.548 30.451 29.762 0.235 0.000 1.697 135 H HN 0.520 nan 8.280 nan 0.000 0.606 136 K N 0.858 121.383 120.400 0.208 0.000 2.211 136 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 136 K C 1.911 178.595 176.600 0.140 0.000 1.047 136 K CA 1.330 57.719 56.287 0.170 0.000 0.935 136 K CB -0.032 32.549 32.500 0.134 0.000 0.728 136 K HN 0.068 nan 8.250 nan 0.000 0.452 137 A N 0.301 123.198 122.820 0.128 0.000 2.119 137 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 137 A C 1.700 179.385 177.584 0.169 0.000 1.153 137 A CA 0.791 52.885 52.037 0.095 0.000 0.692 137 A CB -0.665 18.371 19.000 0.061 0.000 0.799 137 A HN 0.741 nan 8.150 nan 0.000 0.458 138 W N 0.573 121.882 121.300 0.016 0.000 2.699 138 W HA -0.021 4.639 4.660 -0.001 0.000 0.265 138 W C 2.257 178.781 176.519 0.008 0.000 1.210 138 W CA 1.641 58.989 57.345 0.006 0.000 1.414 138 W CB -0.134 29.330 29.460 0.007 0.000 1.043 138 W HN 0.268 nan 8.180 nan 0.000 0.599 139 T N -1.454 113.109 114.554 0.015 0.000 2.942 139 T HA -0.112 4.238 4.350 -0.001 0.000 0.265 139 T C 1.851 176.532 174.700 -0.032 0.000 1.062 139 T CA 1.408 63.396 62.100 -0.186 0.000 1.139 139 T CB -0.457 68.407 68.868 -0.007 0.000 0.883 139 T HN 0.168 nan 8.240 nan 0.000 0.468 140 K N 1.729 122.171 120.400 0.070 0.000 2.032 140 K HA -0.053 4.267 4.320 -0.001 0.000 0.209 140 K C -0.662 176.028 176.600 0.151 0.000 1.048 140 K CA 1.379 57.758 56.287 0.153 0.000 0.927 140 K CB -0.908 31.650 32.500 0.097 0.000 0.712 140 K HN 0.298 nan 8.250 nan 0.000 0.441 141 P HA -0.148 nan 4.420 nan 0.000 0.218 141 P C 0.922 178.269 177.300 0.079 0.000 1.148 141 P CA 1.122 64.222 63.100 0.000 0.000 0.822 141 P CB 0.039 31.706 31.700 -0.056 0.000 0.784 142 Q N -0.587 119.207 119.800 -0.010 0.000 2.124 142 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 142 Q C 2.184 178.427 176.000 0.406 0.000 0.977 142 Q CA 1.814 57.664 55.803 0.078 0.000 0.850 142 Q CB -1.331 27.290 28.738 -0.195 0.000 0.901 142 Q HN 0.222 nan 8.270 nan 0.000 0.429 143 A N -0.090 122.982 122.820 0.420 0.000 1.969 143 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 143 A C 1.776 179.527 177.584 0.278 0.000 1.169 143 A CA 0.904 53.225 52.037 0.474 0.000 0.635 143 A CB -0.654 18.614 19.000 0.447 0.000 0.810 143 A HN 0.283 nan 8.150 nan 0.000 0.445 144 Y N -0.515 119.837 120.300 0.086 0.000 2.293 144 Y HA -0.064 4.486 4.550 -0.001 0.000 0.291 144 Y C 2.119 178.002 175.900 -0.028 0.000 1.137 144 Y CA 1.098 59.183 58.100 -0.025 0.000 1.202 144 Y CB -0.293 38.153 38.460 -0.024 0.000 0.990 144 Y HN 0.340 nan 8.280 nan 0.000 0.537 145 L N -0.704 120.623 121.223 0.174 0.000 2.027 145 L HA -0.193 4.147 4.340 -0.001 0.000 0.206 145 L C 2.473 179.370 176.870 0.044 0.000 1.074 145 L CA 1.540 56.444 54.840 0.108 0.000 0.745 145 L CB -0.500 41.645 42.059 0.142 0.000 0.898 145 L HN 0.192 nan 8.230 nan 0.000 0.433 146 A N -0.300 122.549 122.820 0.047 0.000 1.933 146 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 146 A C 2.143 179.688 177.584 -0.065 0.000 1.175 146 A CA 1.871 53.858 52.037 -0.083 0.000 0.628 146 A CB -0.829 18.034 19.000 -0.227 0.000 0.814 146 A HN 0.488 nan 8.150 nan 0.000 0.444 147 L N 0.092 121.192 121.223 -0.206 0.000 2.056 147 L HA 0.010 4.350 4.340 -0.001 0.000 0.207 147 L C 2.351 179.055 176.870 -0.276 0.000 1.078 147 L CA 2.291 56.803 54.840 -0.547 0.000 0.749 147 L CB -1.093 40.402 42.059 -0.940 0.000 0.901 147 L HN 0.279 nan 8.230 nan 0.000 0.433 148 G N -0.720 107.989 108.800 -0.151 0.000 2.422 148 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.218 148 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.218 148 G C 1.502 176.382 174.900 -0.034 0.000 1.146 148 G CA 0.862 45.921 45.100 -0.069 0.000 0.769 148 G HN 0.508 nan 8.290 nan 0.000 0.547 149 N N 1.286 119.956 118.700 -0.049 0.000 2.120 149 N HA -0.016 4.724 4.740 -0.001 0.000 0.188 149 N C 2.379 177.858 175.510 -0.051 0.000 1.024 149 N CA 1.679 54.700 53.050 -0.049 0.000 0.852 149 N CB -0.448 37.990 38.487 -0.081 0.000 1.003 149 N HN 0.231 nan 8.380 nan 0.000 0.424 150 A N 0.508 123.280 122.820 -0.081 0.000 1.898 150 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 150 A C 2.367 179.918 177.584 -0.055 0.000 1.181 150 A CA 0.965 52.958 52.037 -0.072 0.000 0.620 150 A CB -0.757 18.235 19.000 -0.013 0.000 0.819 150 A HN 0.367 nan 8.150 nan 0.000 0.442 151 L N -1.811 119.372 121.223 -0.067 0.000 2.093 151 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 151 L C 2.564 179.425 176.870 -0.015 0.000 1.085 151 L CA 1.768 56.568 54.840 -0.067 0.000 0.755 151 L CB -0.597 41.405 42.059 -0.095 0.000 0.904 151 L HN 0.635 nan 8.230 nan 0.000 0.435 152 H N -0.671 118.358 119.070 -0.068 0.000 2.363 152 H HA -0.135 4.420 4.556 -0.001 0.000 0.301 152 H C 2.249 177.552 175.328 -0.042 0.000 1.074 152 H CA 1.697 57.718 56.048 -0.045 0.000 1.354 152 H CB 0.346 30.087 29.762 -0.036 0.000 1.397 152 H HN 0.128 nan 8.280 nan 0.000 0.516 153 T N 0.765 115.390 114.554 0.120 0.000 2.720 153 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 153 T C 2.060 176.769 174.700 0.015 0.000 1.037 153 T CA 1.424 63.548 62.100 0.041 0.000 1.144 153 T CB -0.258 68.590 68.868 -0.033 0.000 0.864 153 T HN 0.244 nan 8.240 nan 0.000 0.444 154 L N 0.650 121.863 121.223 -0.017 0.000 2.131 154 L HA -0.050 4.290 4.340 -0.001 0.000 0.210 154 L C 2.968 179.822 176.870 -0.026 0.000 1.092 154 L CA 1.015 55.829 54.840 -0.042 0.000 0.759 154 L CB -0.600 41.414 42.059 -0.076 0.000 0.903 154 L HN 0.233 nan 8.230 nan 0.000 0.435 155 A N 0.219 123.026 122.820 -0.021 0.000 1.933 155 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 155 A C 2.383 179.982 177.584 0.026 0.000 1.175 155 A CA 1.344 53.367 52.037 -0.023 0.000 0.628 155 A CB -0.390 18.556 19.000 -0.091 0.000 0.814 155 A HN 0.341 nan 8.150 nan 0.000 0.444 156 R N -0.737 119.797 120.500 0.057 0.000 2.148 156 R HA 0.114 4.454 4.340 -0.001 0.000 0.223 156 R C 1.488 177.820 176.300 0.054 0.000 1.088 156 R CA 0.981 57.126 56.100 0.075 0.000 0.985 156 R CB -0.299 30.059 30.300 0.098 0.000 0.880 156 R HN 0.461 nan 8.270 nan 0.000 0.451 157 L N 0.568 121.813 121.223 0.035 0.000 2.558 157 L HA 0.077 4.417 4.340 -0.001 0.000 0.225 157 L C -0.032 176.872 176.870 0.057 0.000 1.128 157 L CA 0.007 54.867 54.840 0.034 0.000 0.868 157 L CB -0.129 41.935 42.059 0.007 0.000 1.006 157 L HN 0.269 nan 8.230 nan 0.000 0.454 158 N N 1.237 119.971 118.700 0.057 0.000 2.738 158 N HA -0.169 4.570 4.740 -0.001 0.000 0.249 158 N C -0.465 175.099 175.510 0.091 0.000 1.047 158 N CA 0.723 53.826 53.050 0.088 0.000 0.707 158 N CB -1.064 37.496 38.487 0.120 0.000 0.937 158 N HN 0.303 nan 8.380 nan 0.000 0.545 159 I N 0.423 120.981 120.570 -0.019 0.000 2.433 159 I HA 0.231 4.401 4.170 -0.001 0.000 0.292 159 I C 0.400 176.409 176.117 -0.180 0.000 1.001 159 I CA -0.724 60.462 61.300 -0.189 0.000 1.119 159 I CB 1.607 39.486 38.000 -0.201 0.000 1.289 159 I HN -0.115 nan 8.210 nan 0.000 0.438 160 D N 4.207 124.464 120.400 -0.239 0.000 2.344 160 D HA 0.464 5.104 4.640 -0.001 0.000 0.244 160 D C -0.252 175.969 176.300 -0.132 0.000 1.134 160 D CA 0.221 54.112 54.000 -0.182 0.000 0.930 160 D CB 1.671 42.387 40.800 -0.140 0.000 1.175 160 D HN 0.613 nan 8.370 nan 0.000 0.437 161 S N -0.868 114.723 115.700 -0.181 0.000 2.615 161 S HA 0.646 5.116 4.470 -0.001 0.000 0.269 161 S C -1.069 173.454 174.600 -0.128 0.000 1.161 161 S CA -0.829 57.324 58.200 -0.079 0.000 0.817 161 S CB 1.946 65.078 63.200 -0.113 0.000 1.131 161 S HN 0.247 nan 8.310 nan 0.000 0.467 162 T N 1.992 116.511 114.554 -0.058 0.000 3.050 162 T HA 0.502 4.852 4.350 -0.001 0.000 0.310 162 T C -0.719 173.936 174.700 -0.075 0.000 0.978 162 T CA -0.483 61.556 62.100 -0.101 0.000 1.013 162 T CB 1.361 70.157 68.868 -0.119 0.000 1.000 162 T HN 0.730 nan 8.240 nan 0.000 0.447 163 T N 4.789 119.288 114.554 -0.091 0.000 2.907 163 T HA 0.508 4.858 4.350 -0.001 0.000 0.298 163 T C 0.113 174.785 174.700 -0.047 0.000 1.017 163 T CA -0.328 61.715 62.100 -0.096 0.000 1.118 163 T CB 0.268 69.057 68.868 -0.133 0.000 0.948 163 T HN 0.463 nan 8.240 nan 0.000 0.531 164 M N 2.411 121.990 119.600 -0.035 0.000 2.165 164 M HA 0.295 4.775 4.480 -0.001 0.000 0.283 164 M C 0.580 176.886 176.300 0.010 0.000 0.978 164 M CA -0.353 54.947 55.300 -0.001 0.000 0.948 164 M CB 2.430 35.050 32.600 0.033 0.000 1.599 164 M HN 0.643 nan 8.290 nan 0.000 0.450 165 E N 1.698 121.910 120.200 0.020 0.000 2.452 165 E HA 0.112 4.462 4.350 -0.001 0.000 0.197 165 E C 1.092 177.664 176.600 -0.048 0.000 1.022 165 E CA -0.189 56.237 56.400 0.044 0.000 0.890 165 E CB 0.646 30.399 29.700 0.088 0.000 0.918 165 E HN 0.902 nan 8.360 nan 0.000 0.496 166 G N 2.678 111.400 108.800 -0.130 0.000 3.213 166 G HA2 0.328 4.288 3.960 -0.001 0.000 0.263 166 G HA3 0.328 4.288 3.960 -0.001 0.000 0.263 166 G C 0.096 174.943 174.900 -0.090 0.000 0.829 166 G CA -0.057 44.760 45.100 -0.472 0.000 1.983 166 G HN 0.162 nan 8.290 nan 0.000 0.616 167 I N -2.926 117.652 120.570 0.012 0.000 3.145 167 I HA 0.632 4.801 4.170 -0.001 0.000 0.313 167 I C -1.559 174.607 176.117 0.082 0.000 1.122 167 I CA -1.421 59.882 61.300 0.005 0.000 0.987 167 I CB 2.791 40.754 38.000 -0.063 0.000 1.236 167 I HN -0.105 nan 8.210 nan 0.000 0.453 168 D N 3.065 123.412 120.400 -0.089 0.000 2.472 168 D HA 0.403 5.043 4.640 -0.001 0.000 0.234 168 D C -2.019 174.250 176.300 -0.051 0.000 1.088 168 D CA -2.146 51.836 54.000 -0.030 0.000 0.882 168 D CB 1.740 42.490 40.800 -0.084 0.000 1.037 168 D HN 0.276 nan 8.370 nan 0.000 0.520 169 P HA -0.116 nan 4.420 nan 0.000 0.215 169 P C 1.054 178.331 177.300 -0.038 0.000 1.153 169 P CA 1.026 64.073 63.100 -0.088 0.000 0.853 169 P CB 0.550 32.147 31.700 -0.171 0.000 0.788 170 E N -0.980 119.217 120.200 -0.005 0.000 2.051 170 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 170 E C 1.861 178.461 176.600 0.001 0.000 0.991 170 E CA 0.814 57.219 56.400 0.008 0.000 0.799 170 E CB -0.647 29.064 29.700 0.019 0.000 0.748 170 E HN 0.085 nan 8.360 nan 0.000 0.449 171 L N 0.934 122.148 121.223 -0.015 0.000 2.141 171 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 171 L C 2.017 178.879 176.870 -0.014 0.000 1.094 171 L CA 1.317 56.141 54.840 -0.027 0.000 0.763 171 L CB -0.249 41.779 42.059 -0.051 0.000 0.908 171 L HN 0.124 nan 8.230 nan 0.000 0.437 172 L N -1.683 119.547 121.223 0.011 0.000 2.093 172 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 172 L C 2.429 179.389 176.870 0.150 0.000 1.085 172 L CA 1.145 56.057 54.840 0.120 0.000 0.755 172 L CB -0.489 41.623 42.059 0.089 0.000 0.904 172 L HN 0.172 nan 8.230 nan 0.000 0.435 173 S N -0.858 114.886 115.700 0.073 0.000 2.423 173 S HA -0.180 4.290 4.470 -0.001 0.000 0.231 173 S C 1.813 176.445 174.600 0.053 0.000 1.014 173 S CA 1.038 59.283 58.200 0.075 0.000 0.965 173 S CB -0.008 63.222 63.200 0.051 0.000 0.785 173 S HN 0.394 nan 8.310 nan 0.000 0.495 174 E N 0.579 120.790 120.200 0.018 0.000 2.030 174 E HA 0.032 4.382 4.350 -0.001 0.000 0.189 174 E C 1.939 178.501 176.600 -0.063 0.000 0.974 174 E CA 0.669 57.060 56.400 -0.015 0.000 0.807 174 E CB -0.050 29.635 29.700 -0.025 0.000 0.771 174 E HN 0.411 nan 8.360 nan 0.000 0.451 175 I N 0.111 120.604 120.570 -0.127 0.000 2.226 175 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 175 I C 0.778 176.596 176.117 -0.498 0.000 1.100 175 I CA 1.022 62.119 61.300 -0.338 0.000 1.374 175 I CB 0.007 37.737 38.000 -0.449 0.000 1.057 175 I HN 0.049 nan 8.210 nan 0.000 0.413 176 F N 0.838 120.782 119.950 -0.011 0.000 2.975 176 F HA 0.417 4.944 4.527 -0.000 0.000 0.311 176 F C 1.652 177.451 175.800 -0.002 0.000 1.239 176 F CA -0.259 57.735 58.000 -0.010 0.000 1.282 176 F CB -0.504 38.485 39.000 -0.019 0.000 1.071 176 F HN -0.103 nan 8.300 nan 0.000 0.516 177 A N 0.181 123.044 122.820 0.071 0.000 1.896 177 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 177 A C 2.225 179.857 177.584 0.079 0.000 1.206 177 A CA 2.512 54.587 52.037 0.063 0.000 0.647 177 A CB -0.491 18.522 19.000 0.022 0.000 0.828 177 A HN 0.397 nan 8.150 nan 0.000 0.455 178 D N -0.822 119.621 120.400 0.072 0.000 2.123 178 D HA -0.093 4.547 4.640 -0.001 0.000 0.200 178 D C 1.934 178.279 176.300 0.075 0.000 0.976 178 D CA 1.608 55.648 54.000 0.067 0.000 0.831 178 D CB -0.302 40.529 40.800 0.052 0.000 0.974 178 D HN 0.612 nan 8.370 nan 0.000 0.469 179 E N 0.587 120.842 120.200 0.092 0.000 2.106 179 E HA -0.013 4.337 4.350 -0.001 0.000 0.192 179 E C 1.769 178.372 176.600 0.006 0.000 0.984 179 E CA 0.438 56.864 56.400 0.044 0.000 0.806 179 E CB -0.062 29.676 29.700 0.063 0.000 0.750 179 E HN 0.229 nan 8.360 nan 0.000 0.458 180 L N 0.813 122.084 121.223 0.080 0.000 2.653 180 L HA 0.135 4.475 4.340 -0.001 0.000 0.231 180 L C 0.627 177.620 176.870 0.206 0.000 1.153 180 L CA -0.267 54.638 54.840 0.109 0.000 0.933 180 L CB -0.025 42.106 42.059 0.119 0.000 1.175 180 L HN -0.029 nan 8.230 nan 0.000 0.473 181 K N 1.222 121.729 120.400 0.180 0.000 2.419 181 K HA 0.158 4.478 4.320 -0.001 0.000 0.282 181 K C 1.083 177.838 176.600 0.259 0.000 1.056 181 K CA 0.937 57.330 56.287 0.176 0.000 1.035 181 K CB 0.119 32.693 32.500 0.122 0.000 0.921 181 K HN 0.248 nan 8.250 nan 0.000 0.472 182 G N 2.872 111.769 108.800 0.162 0.000 2.157 182 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 182 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 182 G C -0.775 174.032 174.900 -0.156 0.000 0.979 182 G CA 0.257 45.375 45.100 0.029 0.000 0.650 182 G HN 0.591 nan 8.290 nan 0.000 0.529 183 Y N 0.145 120.483 120.300 0.064 0.000 2.665 183 Y HA 0.651 5.201 4.550 -0.001 0.000 0.336 183 Y C 0.267 176.204 175.900 0.063 0.000 1.085 183 Y CA -0.691 57.450 58.100 0.070 0.000 1.096 183 Y CB 1.441 39.928 38.460 0.045 0.000 1.301 183 Y HN 0.387 nan 8.280 nan 0.000 0.493 184 E N -0.327 120.015 120.200 0.237 0.000 2.393 184 E HA 0.650 5.000 4.350 -0.001 0.000 0.273 184 E C -1.830 174.817 176.600 0.079 0.000 0.918 184 E CA -1.052 55.418 56.400 0.116 0.000 0.773 184 E CB 2.372 32.153 29.700 0.135 0.000 1.275 184 E HN 0.554 nan 8.360 nan 0.000 0.451 185 C N 2.429 121.671 119.300 -0.096 0.000 2.381 185 C HA 0.433 4.893 4.460 -0.001 0.000 0.328 185 C C -0.047 174.795 174.990 -0.247 0.000 1.190 185 C CA -0.312 58.668 59.018 -0.064 0.000 1.369 185 C CB 0.041 27.763 27.740 -0.030 0.000 2.029 185 C HN 0.898 nan 8.230 nan 0.000 0.448 186 H N 2.948 122.106 119.070 0.148 0.000 2.827 186 H HA 0.322 4.878 4.556 -0.001 0.000 0.269 186 H C 0.120 175.525 175.328 0.127 0.000 1.031 186 H CA 0.491 56.628 56.048 0.149 0.000 1.202 186 H CB 1.266 31.146 29.762 0.198 0.000 1.511 186 H HN 0.449 nan 8.280 nan 0.000 0.517 187 V N 0.516 120.523 119.914 0.153 0.000 2.969 187 V HA 0.698 4.818 4.120 -0.001 0.000 0.304 187 V C -1.450 174.688 176.094 0.074 0.000 1.192 187 V CA -0.584 61.740 62.300 0.041 0.000 0.962 187 V CB 1.929 33.641 31.823 -0.184 0.000 1.045 187 V HN 0.291 nan 8.190 nan 0.000 0.428 188 A N 5.122 127.975 122.820 0.056 0.000 2.430 188 A HA 0.999 5.319 4.320 -0.001 0.000 0.300 188 A C -1.728 175.903 177.584 0.078 0.000 1.124 188 A CA -0.703 51.405 52.037 0.119 0.000 0.766 188 A CB 1.922 20.972 19.000 0.083 0.000 1.328 188 A HN 1.476 nan 8.150 nan 0.000 0.424 189 L N 0.793 122.091 121.223 0.125 0.000 2.441 189 L HA 0.751 5.091 4.340 -0.001 0.000 0.270 189 L C -0.055 176.823 176.870 0.014 0.000 0.973 189 L CA -0.078 54.797 54.840 0.057 0.000 0.842 189 L CB 1.334 43.479 42.059 0.143 0.000 1.239 189 L HN 1.050 nan 8.230 nan 0.000 0.406 190 A N 6.190 128.985 122.820 -0.041 0.000 2.310 190 A HA 0.794 5.113 4.320 -0.001 0.000 0.299 190 A C -0.372 177.123 177.584 -0.147 0.000 1.147 190 A CA -0.418 51.539 52.037 -0.134 0.000 0.818 190 A CB 0.316 19.178 19.000 -0.230 0.000 1.096 190 A HN 0.889 nan 8.150 nan 0.000 0.495 191 I N -0.870 119.587 120.570 -0.188 0.000 2.828 191 I HA 0.994 5.163 4.170 -0.001 0.000 0.302 191 I C 0.141 176.154 176.117 -0.173 0.000 1.101 191 I CA -0.448 60.771 61.300 -0.134 0.000 1.031 191 I CB 2.374 40.303 38.000 -0.119 0.000 1.231 191 I HN 1.040 nan 8.210 nan 0.000 0.427 192 G N 2.783 111.517 108.800 -0.110 0.000 2.455 192 G HA2 0.276 4.235 3.960 -0.001 0.000 0.223 192 G HA3 0.276 4.235 3.960 -0.001 0.000 0.223 192 G C -2.346 172.334 174.900 -0.367 0.000 1.226 192 G CA -0.702 44.327 45.100 -0.118 0.000 0.948 192 G HN 0.624 nan 8.290 nan 0.000 0.478 193 Y N 1.877 122.336 120.300 0.265 0.000 2.391 193 Y HA 0.519 5.069 4.550 -0.001 0.000 0.341 193 Y C 0.821 176.734 175.900 0.021 0.000 0.965 193 Y CA -0.890 57.266 58.100 0.093 0.000 1.067 193 Y CB 1.434 39.892 38.460 -0.004 0.000 1.199 193 Y HN 0.756 nan 8.280 nan 0.000 0.450 194 H N 1.707 120.788 119.070 0.018 0.000 2.757 194 H HA 0.055 4.611 4.556 -0.001 0.000 0.370 194 H C -0.522 174.822 175.328 0.027 0.000 1.172 194 H CA -0.192 55.788 56.048 -0.113 0.000 1.426 194 H CB 0.660 30.380 29.762 -0.069 0.000 1.438 194 H HN 0.713 nan 8.280 nan 0.000 0.612 195 H N 3.158 122.251 119.070 0.038 0.000 2.848 195 H HA 0.044 4.599 4.556 -0.001 0.000 0.317 195 H C -1.686 173.705 175.328 0.105 0.000 1.046 195 H CA -1.778 54.295 56.048 0.042 0.000 1.470 195 H CB 1.107 30.913 29.762 0.073 0.000 1.483 195 H HN 0.494 nan 8.280 nan 0.000 0.548 196 P HA -0.158 nan 4.420 nan 0.000 0.220 196 P C 0.867 178.291 177.300 0.206 0.000 1.144 196 P CA 1.934 65.060 63.100 0.043 0.000 0.800 196 P CB 0.469 32.120 31.700 -0.082 0.000 0.772 197 S N -3.474 112.444 115.700 0.364 0.000 2.692 197 S HA 0.154 4.624 4.470 -0.001 0.000 0.269 197 S C 1.468 176.185 174.600 0.195 0.000 1.080 197 S CA -0.399 57.950 58.200 0.248 0.000 1.058 197 S CB -0.451 62.864 63.200 0.192 0.000 0.982 197 S HN 0.004 nan 8.310 nan 0.000 0.534 198 E N 1.398 121.705 120.200 0.180 0.000 2.478 198 E HA 0.108 4.457 4.350 -0.001 0.000 0.194 198 E C -0.482 176.171 176.600 0.088 0.000 1.045 198 E CA 0.148 56.546 56.400 -0.004 0.000 0.868 198 E CB 0.128 29.612 29.700 -0.360 0.000 0.885 198 E HN 0.393 nan 8.360 nan 0.000 0.505 199 D N 0.461 120.939 120.400 0.131 0.000 2.453 199 D HA -0.038 4.602 4.640 -0.001 0.000 0.223 199 D C 0.699 176.975 176.300 -0.040 0.000 1.183 199 D CA -0.380 53.624 54.000 0.007 0.000 0.933 199 D CB 0.113 40.944 40.800 0.051 0.000 1.038 199 D HN 0.163 nan 8.370 nan 0.000 0.513 200 Y N 2.505 122.823 120.300 0.030 0.000 2.333 200 Y HA -0.089 4.461 4.550 -0.001 0.000 0.290 200 Y C 1.560 177.445 175.900 -0.024 0.000 1.144 200 Y CA 0.758 58.859 58.100 0.003 0.000 1.228 200 Y CB -0.697 37.769 38.460 0.011 0.000 0.985 200 Y HN 0.197 nan 8.280 nan 0.000 0.542 201 N N 1.055 119.502 118.700 -0.422 0.000 2.459 201 N HA -0.032 4.708 4.740 -0.001 0.000 0.181 201 N C 1.796 177.108 175.510 -0.329 0.000 1.046 201 N CA 0.924 53.844 53.050 -0.217 0.000 0.904 201 N CB -0.358 38.016 38.487 -0.189 0.000 0.964 201 N HN 0.541 nan 8.380 nan 0.000 0.444 202 A N -0.543 122.016 122.820 -0.434 0.000 2.067 202 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 202 A C 1.907 179.173 177.584 -0.530 0.000 1.158 202 A CA 1.660 53.202 52.037 -0.825 0.000 0.661 202 A CB -0.366 18.246 19.000 -0.646 0.000 0.801 202 A HN 0.402 nan 8.150 nan 0.000 0.452 203 S N -1.435 114.101 115.700 -0.273 0.000 2.559 203 S HA 0.467 4.937 4.470 -0.001 0.000 0.226 203 S C 0.221 174.752 174.600 -0.115 0.000 1.000 203 S CA -0.519 57.581 58.200 -0.166 0.000 0.948 203 S CB -0.279 62.873 63.200 -0.080 0.000 0.870 203 S HN 0.298 nan 8.310 nan 0.000 0.497 204 L N 2.336 123.490 121.223 -0.115 0.000 2.375 204 L HA 0.496 4.836 4.340 -0.001 0.000 0.271 204 L C -2.363 174.460 176.870 -0.078 0.000 1.107 204 L CA -2.186 52.622 54.840 -0.053 0.000 0.806 204 L CB 0.193 42.257 42.059 0.008 0.000 1.146 204 L HN 0.010 nan 8.230 nan 0.000 0.447 205 P HA 0.128 nan 4.420 nan 0.000 0.271 205 P C -0.906 176.374 177.300 -0.033 0.000 1.218 205 P CA -0.495 62.578 63.100 -0.045 0.000 0.780 205 P CB 0.595 32.280 31.700 -0.026 0.000 0.901 206 K N 1.307 121.686 120.400 -0.036 0.000 2.218 206 K HA 0.405 4.725 4.320 -0.001 0.000 0.276 206 K C -0.402 176.194 176.600 -0.007 0.000 1.022 206 K CA -0.260 56.016 56.287 -0.018 0.000 0.946 206 K CB 0.353 32.840 32.500 -0.022 0.000 1.000 206 K HN 0.360 nan 8.250 nan 0.000 0.468 207 S N 3.336 119.037 115.700 0.002 0.000 2.561 207 S HA 0.556 5.026 4.470 -0.001 0.000 0.303 207 S C -1.315 173.289 174.600 0.007 0.000 1.110 207 S CA -0.918 57.286 58.200 0.006 0.000 1.034 207 S CB 0.691 63.897 63.200 0.009 0.000 1.010 207 S HN 0.600 nan 8.310 nan 0.000 0.482 208 R N 2.537 123.042 120.500 0.008 0.000 2.836 208 R HA 0.448 4.788 4.340 -0.001 0.000 0.269 208 R C -0.795 175.511 176.300 0.011 0.000 1.010 208 R CA -0.918 55.186 56.100 0.006 0.000 0.930 208 R CB 1.143 31.445 30.300 0.003 0.000 1.218 208 R HN 0.652 nan 8.270 nan 0.000 0.473 209 K N 0.781 121.184 120.400 0.006 0.000 2.336 209 K HA 0.273 4.592 4.320 -0.001 0.000 0.262 209 K C 0.215 176.830 176.600 0.026 0.000 0.992 209 K CA 0.020 56.313 56.287 0.010 0.000 0.927 209 K CB 0.470 32.968 32.500 -0.003 0.000 0.956 209 K HN 0.663 nan 8.250 nan 0.000 0.495 210 A N 2.061 124.905 122.820 0.040 0.000 2.531 210 A HA -0.051 4.269 4.320 -0.001 0.000 0.236 210 A C 0.847 178.498 177.584 0.112 0.000 1.062 210 A CA -0.088 51.997 52.037 0.079 0.000 0.760 210 A CB -0.193 18.849 19.000 0.070 0.000 0.995 210 A HN 0.845 nan 8.150 nan 0.000 0.501 211 F N 1.633 121.580 119.950 -0.004 0.000 2.087 211 F HA -0.268 4.259 4.527 0.000 0.000 0.299 211 F C 2.455 178.253 175.800 -0.003 0.000 1.100 211 F CA 2.716 60.713 58.000 -0.004 0.000 1.226 211 F CB 0.089 39.085 39.000 -0.005 0.000 0.983 211 F HN 0.752 nan 8.300 nan 0.000 0.479 212 E N -0.734 119.649 120.200 0.305 0.000 2.347 212 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 212 E C 1.235 177.872 176.600 0.061 0.000 1.008 212 E CA 1.219 57.730 56.400 0.185 0.000 0.852 212 E CB -0.717 29.072 29.700 0.148 0.000 0.783 212 E HN 0.437 nan 8.360 nan 0.000 0.505 213 D N 0.990 121.410 120.400 0.035 0.000 2.289 213 D HA -0.055 4.585 4.640 -0.001 0.000 0.207 213 D C 1.946 178.225 176.300 -0.034 0.000 0.966 213 D CA 1.335 55.337 54.000 0.003 0.000 0.868 213 D CB 0.518 41.323 40.800 0.008 0.000 0.943 213 D HN 0.308 nan 8.370 nan 0.000 0.514 214 V N -2.264 117.601 119.914 -0.082 0.000 3.635 214 V HA 0.359 4.478 4.120 -0.001 0.000 0.266 214 V C 0.686 176.671 176.094 -0.181 0.000 1.316 214 V CA -0.186 62.042 62.300 -0.120 0.000 1.060 214 V CB 0.411 32.158 31.823 -0.127 0.000 0.820 214 V HN -0.141 nan 8.190 nan 0.000 0.447 215 I N 1.051 121.464 120.570 -0.262 0.000 2.465 215 I HA 0.613 4.782 4.170 -0.001 0.000 0.291 215 I C -0.511 175.538 176.117 -0.113 0.000 1.014 215 I CA -0.155 60.965 61.300 -0.298 0.000 1.093 215 I CB 2.278 39.822 38.000 -0.760 0.000 1.267 215 I HN -0.033 nan 8.210 nan 0.000 0.431 216 T N 6.664 121.185 114.554 -0.054 0.000 2.841 216 T HA 0.602 4.952 4.350 -0.001 0.000 0.285 216 T C -0.357 174.357 174.700 0.023 0.000 0.991 216 T CA -0.352 61.752 62.100 0.006 0.000 0.966 216 T CB 1.230 70.098 68.868 -0.000 0.000 0.962 216 T HN 0.245 nan 8.240 nan 0.000 0.438 217 I N 4.333 124.936 120.570 0.055 0.000 2.362 217 I HA 0.453 4.623 4.170 -0.001 0.000 0.289 217 I C -0.286 175.854 176.117 0.038 0.000 0.994 217 I CA -0.677 60.655 61.300 0.054 0.000 1.158 217 I CB 1.070 39.121 38.000 0.085 0.000 1.315 217 I HN 0.339 nan 8.210 nan 0.000 0.451 218 L N 0.000 121.240 121.223 0.028 0.000 2.949 218 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 218 L CA 0.000 54.853 54.840 0.021 0.000 0.813 218 L CB 0.000 42.069 42.059 0.016 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502