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 2eb6_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFDKHTHTLI AQRLDQAEKQ REQIRAISLD YPEITIEDAY AVQREWVRLK DATA SEQUENCE IAEGRTLKGH KIGLTSKAMQ ASSQISEPDY GALLDDMFFH DGSDIPTDRF DATA SEQUENCE IVPRIEVELA FVLAKPLRGP NCTLFDVYNA TDYVIPALEL IDARCHNIDP DATA SEQUENCE ETQRPRKVFD TISDNAANAG VILGGRPIKP DELDLRWISA LMYRNGVIEE DATA SEQUENCE TGVAAGVLNH PANGVAWLAN KLAPYDVQLE AGQIILGGSF TRPVPARKGD DATA SEQUENCE TFHVDYGNMG SISCRFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 F N 1.279 121.241 119.950 0.020 0.000 2.480 2 F HA 0.336 4.862 4.527 -0.001 0.000 0.319 2 F C 1.153 176.774 175.800 -0.298 0.000 1.230 2 F CA 0.040 57.937 58.000 -0.172 0.000 1.285 2 F CB 0.117 38.945 39.000 -0.287 0.000 1.208 2 F HN 0.578 nan 8.300 nan 0.000 0.579 3 D N 0.725 121.096 120.400 -0.048 0.000 2.382 3 D HA -0.023 4.617 4.640 -0.001 0.000 0.240 3 D C 1.150 177.299 176.300 -0.251 0.000 1.146 3 D CA 0.044 53.960 54.000 -0.139 0.000 0.897 3 D CB 0.748 41.459 40.800 -0.149 0.000 1.197 3 D HN 0.534 nan 8.370 nan 0.000 0.432 4 K N 1.823 122.153 120.400 -0.115 0.000 2.103 4 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 4 K C 1.701 178.360 176.600 0.099 0.000 1.048 4 K CA 1.283 57.600 56.287 0.051 0.000 0.930 4 K CB -0.099 32.459 32.500 0.096 0.000 0.716 4 K HN 0.569 nan 8.250 nan 0.000 0.444 5 H N -1.104 117.953 119.070 -0.022 0.000 2.387 5 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 5 H C 1.931 177.231 175.328 -0.046 0.000 1.099 5 H CA 1.396 57.432 56.048 -0.020 0.000 1.315 5 H CB 0.126 29.876 29.762 -0.020 0.000 1.380 5 H HN 0.243 nan 8.280 nan 0.000 0.513 6 T N -0.433 114.125 114.554 0.006 0.000 2.777 6 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 6 T C 1.533 176.190 174.700 -0.071 0.000 1.040 6 T CA 1.364 63.409 62.100 -0.092 0.000 1.141 6 T CB -0.330 68.407 68.868 -0.218 0.000 0.868 6 T HN 0.584 nan 8.240 nan 0.000 0.444 7 H N 0.605 119.701 119.070 0.044 0.000 2.352 7 H HA -0.061 4.494 4.556 -0.001 0.000 0.299 7 H C 2.602 177.934 175.328 0.007 0.000 1.097 7 H CA 1.420 57.482 56.048 0.024 0.000 1.311 7 H CB -0.192 29.607 29.762 0.061 0.000 1.377 7 H HN 0.232 nan 8.280 nan 0.000 0.504 8 T N 1.273 115.919 114.554 0.153 0.000 2.708 8 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 8 T C 2.037 176.753 174.700 0.027 0.000 1.037 8 T CA 1.147 63.302 62.100 0.092 0.000 1.146 8 T CB -0.341 68.584 68.868 0.095 0.000 0.865 8 T HN 0.117 nan 8.240 nan 0.000 0.435 9 L N 1.162 122.393 121.223 0.013 0.000 2.012 9 L HA 0.000 4.340 4.340 -0.001 0.000 0.210 9 L C 2.144 178.983 176.870 -0.053 0.000 1.073 9 L CA 1.567 56.397 54.840 -0.017 0.000 0.748 9 L CB -0.679 41.380 42.059 0.001 0.000 0.891 9 L HN 0.271 nan 8.230 nan 0.000 0.431 10 I N -0.309 120.213 120.570 -0.080 0.000 2.179 10 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 10 I C 2.627 178.635 176.117 -0.181 0.000 1.088 10 I CA 1.248 62.467 61.300 -0.136 0.000 1.357 10 I CB -0.756 37.125 38.000 -0.199 0.000 1.051 10 I HN 0.383 nan 8.210 nan 0.000 0.409 11 A N 0.166 122.900 122.820 -0.143 0.000 1.908 11 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 11 A C 2.262 179.631 177.584 -0.358 0.000 1.181 11 A CA 1.686 53.579 52.037 -0.240 0.000 0.627 11 A CB -0.651 18.343 19.000 -0.010 0.000 0.818 11 A HN 0.480 nan 8.150 nan 0.000 0.445 12 Q N -0.861 118.836 119.800 -0.173 0.000 2.124 12 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 12 Q C 2.348 178.238 176.000 -0.182 0.000 0.977 12 Q CA 1.502 57.224 55.803 -0.134 0.000 0.850 12 Q CB -0.128 28.575 28.738 -0.058 0.000 0.901 12 Q HN 0.637 nan 8.270 nan 0.000 0.429 13 R N 0.030 120.416 120.500 -0.191 0.000 2.090 13 R HA -0.053 4.287 4.340 -0.001 0.000 0.228 13 R C 2.249 178.388 176.300 -0.268 0.000 1.110 13 R CA 0.843 56.841 56.100 -0.171 0.000 0.973 13 R CB -0.190 30.044 30.300 -0.110 0.000 0.869 13 R HN 0.222 nan 8.270 nan 0.000 0.440 14 L N 0.408 121.349 121.223 -0.470 0.000 2.046 14 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 14 L C 2.047 178.449 176.870 -0.779 0.000 1.077 14 L CA 1.398 55.796 54.840 -0.738 0.000 0.747 14 L CB -0.404 40.942 42.059 -1.189 0.000 0.896 14 L HN 0.157 nan 8.230 nan 0.000 0.432 15 D N -0.621 119.314 120.400 -0.776 0.000 2.123 15 D HA -0.261 4.379 4.640 -0.001 0.000 0.196 15 D C 2.204 178.501 176.300 -0.006 0.000 0.992 15 D CA 1.116 55.033 54.000 -0.138 0.000 0.833 15 D CB 0.163 40.981 40.800 0.030 0.000 0.954 15 D HN 0.090 nan 8.370 nan 0.000 0.455 16 Q N -0.139 119.612 119.800 -0.082 0.000 2.119 16 Q HA 0.057 4.396 4.340 -0.001 0.000 0.201 16 Q C 1.873 177.856 176.000 -0.029 0.000 0.972 16 Q CA 1.627 57.410 55.803 -0.035 0.000 0.847 16 Q CB -0.574 28.137 28.738 -0.044 0.000 0.903 16 Q HN 0.314 nan 8.270 nan 0.000 0.433 17 A N 0.392 123.171 122.820 -0.070 0.000 1.883 17 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 17 A C 2.046 179.634 177.584 0.006 0.000 1.186 17 A CA 1.806 53.812 52.037 -0.051 0.000 0.624 17 A CB -0.755 18.187 19.000 -0.097 0.000 0.822 17 A HN 0.576 nan 8.150 nan 0.000 0.444 18 E N -0.177 120.060 120.200 0.061 0.000 2.051 18 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 18 E C 1.999 178.649 176.600 0.083 0.000 0.991 18 E CA 1.479 57.966 56.400 0.144 0.000 0.799 18 E CB -0.106 29.798 29.700 0.341 0.000 0.748 18 E HN 0.625 nan 8.360 nan 0.000 0.449 19 K N -0.233 120.212 120.400 0.075 0.000 2.097 19 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 19 K C 2.148 178.758 176.600 0.016 0.000 1.050 19 K CA 1.077 57.389 56.287 0.042 0.000 0.938 19 K CB 0.087 32.614 32.500 0.046 0.000 0.718 19 K HN 0.099 nan 8.250 nan 0.000 0.442 20 Q N 0.373 120.181 119.800 0.014 0.000 2.425 20 Q HA 0.047 4.386 4.340 -0.001 0.000 0.204 20 Q C -0.173 175.831 176.000 0.006 0.000 0.933 20 Q CA 0.309 56.115 55.803 0.006 0.000 0.939 20 Q CB 0.447 29.186 28.738 0.003 0.000 1.044 20 Q HN 0.134 nan 8.270 nan 0.000 0.513 21 R N 1.096 121.601 120.500 0.009 0.000 3.516 21 R HA -0.149 4.190 4.340 -0.001 0.000 0.271 21 R C -0.724 175.580 176.300 0.007 0.000 1.098 21 R CA 0.647 56.755 56.100 0.014 0.000 0.732 21 R CB -1.810 28.497 30.300 0.011 0.000 1.152 21 R HN 0.149 nan 8.270 nan 0.000 0.455 22 E N 0.911 121.107 120.200 -0.006 0.000 2.216 22 E HA 0.148 4.497 4.350 -0.001 0.000 0.260 22 E C -0.299 176.261 176.600 -0.065 0.000 0.880 22 E CA -0.689 55.700 56.400 -0.020 0.000 0.765 22 E CB 1.398 31.096 29.700 -0.003 0.000 1.174 22 E HN 0.222 nan 8.360 nan 0.000 0.417 23 Q N 2.127 121.841 119.800 -0.145 0.000 2.364 23 Q HA 0.213 4.552 4.340 -0.001 0.000 0.267 23 Q C 0.673 176.509 176.000 -0.274 0.000 0.999 23 Q CA 0.251 55.873 55.803 -0.302 0.000 0.886 23 Q CB 0.782 29.149 28.738 -0.618 0.000 1.243 23 Q HN 0.533 nan 8.270 nan 0.000 0.415 24 I N -1.821 118.642 120.570 -0.179 0.000 2.918 24 I HA 0.485 4.654 4.170 -0.001 0.000 0.316 24 I C 0.151 176.313 176.117 0.075 0.000 1.001 24 I CA -1.202 60.079 61.300 -0.031 0.000 1.142 24 I CB 1.081 39.063 38.000 -0.029 0.000 1.356 24 I HN 0.454 nan 8.210 nan 0.000 0.524 25 R N 2.146 122.748 120.500 0.170 0.000 2.623 25 R HA 0.322 4.661 4.340 -0.001 0.000 0.271 25 R C -0.061 176.315 176.300 0.127 0.000 1.043 25 R CA 0.025 56.243 56.100 0.196 0.000 1.083 25 R CB 0.646 31.014 30.300 0.114 0.000 0.974 25 R HN 0.900 nan 8.270 nan 0.000 0.436 26 A N 4.856 127.755 122.820 0.131 0.000 2.566 26 A HA -0.033 4.286 4.320 -0.001 0.000 0.245 26 A C 1.453 179.111 177.584 0.124 0.000 1.056 26 A CA 0.098 52.200 52.037 0.108 0.000 0.757 26 A CB -0.102 18.963 19.000 0.109 0.000 0.979 26 A HN 0.913 nan 8.150 nan 0.000 0.508 27 I N 2.681 123.326 120.570 0.125 0.000 2.208 27 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 27 I C 2.642 178.914 176.117 0.259 0.000 1.097 27 I CA 2.065 63.474 61.300 0.182 0.000 1.363 27 I CB -0.273 37.779 38.000 0.087 0.000 1.051 27 I HN 0.843 nan 8.210 nan 0.000 0.413 28 S N 0.799 116.619 115.700 0.200 0.000 2.469 28 S HA -0.068 4.402 4.470 -0.001 0.000 0.238 28 S C 1.864 176.552 174.600 0.147 0.000 0.998 28 S CA 0.795 59.109 58.200 0.190 0.000 0.957 28 S CB -0.649 62.687 63.200 0.227 0.000 0.764 28 S HN 0.447 nan 8.310 nan 0.000 0.514 29 L N 0.921 122.217 121.223 0.123 0.000 2.162 29 L HA 0.055 4.394 4.340 -0.001 0.000 0.205 29 L C 1.952 178.833 176.870 0.018 0.000 1.086 29 L CA 1.031 55.911 54.840 0.067 0.000 0.778 29 L CB -0.372 41.721 42.059 0.057 0.000 0.928 29 L HN 0.217 nan 8.230 nan 0.000 0.446 30 D N -0.958 119.455 120.400 0.022 0.000 2.289 30 D HA -0.045 4.594 4.640 -0.001 0.000 0.207 30 D C -0.001 176.042 176.300 -0.428 0.000 0.966 30 D CA 1.042 54.934 54.000 -0.181 0.000 0.868 30 D CB 0.298 40.997 40.800 -0.167 0.000 0.943 30 D HN 0.282 nan 8.370 nan 0.000 0.514 31 Y N 0.177 120.474 120.300 -0.005 0.000 2.584 31 Y HA 0.230 4.780 4.550 -0.000 0.000 0.358 31 Y C -1.677 174.262 175.900 0.066 0.000 1.028 31 Y CA -1.684 56.425 58.100 0.015 0.000 1.148 31 Y CB 1.549 40.039 38.460 0.050 0.000 1.126 31 Y HN -0.111 nan 8.280 nan 0.000 0.658 32 P HA -0.150 nan 4.420 nan 0.000 0.222 32 P C 0.496 177.821 177.300 0.041 0.000 1.147 32 P CA 1.436 64.577 63.100 0.069 0.000 0.790 32 P CB 0.592 32.314 31.700 0.036 0.000 0.780 33 E N -0.429 119.837 120.200 0.109 0.000 2.444 33 E HA 0.136 4.485 4.350 -0.001 0.000 0.191 33 E C 0.914 177.481 176.600 -0.056 0.000 1.041 33 E CA -0.820 55.608 56.400 0.046 0.000 0.883 33 E CB -0.334 29.430 29.700 0.107 0.000 1.024 33 E HN 0.372 nan 8.360 nan 0.000 0.470 34 I N 2.735 123.287 120.570 -0.030 0.000 2.845 34 I HA -0.110 4.059 4.170 -0.001 0.000 0.296 34 I C 0.637 176.355 176.117 -0.664 0.000 1.216 34 I CA 0.602 61.735 61.300 -0.278 0.000 1.438 34 I CB 0.569 38.526 38.000 -0.071 0.000 1.342 34 I HN 0.002 nan 8.210 nan 0.000 0.577 35 T N 3.813 118.064 114.554 -0.505 0.000 2.937 35 T HA 0.269 4.619 4.350 -0.001 0.000 0.283 35 T C 0.931 175.625 174.700 -0.011 0.000 1.012 35 T CA -0.687 61.230 62.100 -0.305 0.000 0.997 35 T CB 1.492 70.262 68.868 -0.165 0.000 1.136 35 T HN 0.592 nan 8.240 nan 0.000 0.551 36 I N 0.857 121.588 120.570 0.268 0.000 2.208 36 I HA -0.076 4.093 4.170 -0.001 0.000 0.245 36 I C 2.209 178.466 176.117 0.234 0.000 1.097 36 I CA 1.740 63.234 61.300 0.323 0.000 1.363 36 I CB -0.541 37.653 38.000 0.323 0.000 1.051 36 I HN 0.812 nan 8.210 nan 0.000 0.413 37 E N 0.555 120.856 120.200 0.168 0.000 2.077 37 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 37 E C 1.955 178.577 176.600 0.037 0.000 0.989 37 E CA 1.553 58.043 56.400 0.151 0.000 0.800 37 E CB -0.331 29.428 29.700 0.099 0.000 0.746 37 E HN 0.514 nan 8.360 nan 0.000 0.452 38 D N 0.150 120.520 120.400 -0.051 0.000 2.123 38 D HA -0.161 4.479 4.640 -0.001 0.000 0.196 38 D C 1.900 178.124 176.300 -0.127 0.000 0.992 38 D CA 1.444 55.383 54.000 -0.103 0.000 0.833 38 D CB -0.218 40.479 40.800 -0.172 0.000 0.954 38 D HN 0.205 nan 8.370 nan 0.000 0.455 39 A N 0.408 123.190 122.820 -0.065 0.000 1.883 39 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 39 A C 2.059 179.504 177.584 -0.232 0.000 1.186 39 A CA 1.262 53.225 52.037 -0.123 0.000 0.624 39 A CB -1.106 17.828 19.000 -0.111 0.000 0.822 39 A HN 0.232 nan 8.150 nan 0.000 0.444 40 Y N -0.159 120.081 120.300 -0.101 0.000 2.293 40 Y HA -0.014 4.535 4.550 -0.001 0.000 0.291 40 Y C 2.860 178.635 175.900 -0.209 0.000 1.137 40 Y CA 0.614 58.614 58.100 -0.166 0.000 1.202 40 Y CB -0.540 37.820 38.460 -0.166 0.000 0.990 40 Y HN 0.337 nan 8.280 nan 0.000 0.537 41 A N -0.488 122.240 122.820 -0.152 0.000 1.902 41 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 41 A C 2.399 179.812 177.584 -0.285 0.000 1.181 41 A CA 1.868 53.697 52.037 -0.347 0.000 0.623 41 A CB -1.153 17.348 19.000 -0.831 0.000 0.818 41 A HN 0.228 nan 8.150 nan 0.000 0.443 42 V N 0.096 119.865 119.914 -0.241 0.000 2.295 42 V HA -0.336 3.783 4.120 -0.001 0.000 0.246 42 V C 2.736 178.861 176.094 0.051 0.000 1.049 42 V CA 2.357 64.631 62.300 -0.044 0.000 1.024 42 V CB -0.874 30.935 31.823 -0.022 0.000 0.648 42 V HN 0.781 nan 8.190 nan 0.000 0.447 43 Q N 0.015 119.837 119.800 0.037 0.000 2.077 43 Q HA -0.268 4.072 4.340 -0.001 0.000 0.206 43 Q C 2.503 178.578 176.000 0.125 0.000 0.989 43 Q CA 2.040 57.914 55.803 0.119 0.000 0.853 43 Q CB -0.115 28.653 28.738 0.051 0.000 0.907 43 Q HN 0.551 nan 8.270 nan 0.000 0.418 44 R N -0.129 120.404 120.500 0.056 0.000 2.105 44 R HA -0.128 4.211 4.340 -0.001 0.000 0.239 44 R C 2.261 178.606 176.300 0.075 0.000 1.135 44 R CA 1.281 57.404 56.100 0.039 0.000 0.967 44 R CB -0.111 30.166 30.300 -0.039 0.000 0.861 44 R HN 0.324 nan 8.270 nan 0.000 0.442 45 E N -0.219 120.037 120.200 0.093 0.000 2.077 45 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 45 E C 1.598 178.325 176.600 0.211 0.000 0.989 45 E CA 0.809 57.288 56.400 0.131 0.000 0.800 45 E CB -0.201 29.577 29.700 0.130 0.000 0.746 45 E HN 0.385 nan 8.360 nan 0.000 0.452 46 W N 1.530 122.836 121.300 0.010 0.000 2.381 46 W HA -0.143 4.517 4.660 0.000 0.000 0.301 46 W C 2.064 178.591 176.519 0.013 0.000 1.205 46 W CA 0.887 58.239 57.345 0.011 0.000 1.285 46 W CB -0.663 28.799 29.460 0.004 0.000 1.133 46 W HN -0.182 nan 8.180 nan 0.000 0.521 47 V N 1.104 121.070 119.914 0.086 0.000 2.343 47 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 47 V C 2.644 178.741 176.094 0.004 0.000 1.051 47 V CA 2.350 64.620 62.300 -0.049 0.000 1.036 47 V CB -0.989 30.818 31.823 -0.026 0.000 0.654 47 V HN 0.128 nan 8.190 nan 0.000 0.451 48 R N -0.325 120.209 120.500 0.056 0.000 2.091 48 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 48 R C 2.305 178.645 176.300 0.066 0.000 1.136 48 R CA 1.657 57.791 56.100 0.056 0.000 0.959 48 R CB -0.299 30.041 30.300 0.068 0.000 0.856 48 R HN 0.454 nan 8.270 nan 0.000 0.437 49 L N 0.485 121.775 121.223 0.111 0.000 2.046 49 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 49 L C 2.520 179.445 176.870 0.093 0.000 1.077 49 L CA 1.562 56.477 54.840 0.124 0.000 0.747 49 L CB -0.318 41.863 42.059 0.203 0.000 0.896 49 L HN 0.155 nan 8.230 nan 0.000 0.432 50 K N 0.136 120.573 120.400 0.062 0.000 2.097 50 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 50 K C 2.056 178.648 176.600 -0.014 0.000 1.050 50 K CA 1.223 57.506 56.287 -0.006 0.000 0.938 50 K CB -0.114 32.305 32.500 -0.135 0.000 0.718 50 K HN 0.251 nan 8.250 nan 0.000 0.442 51 I N 0.764 121.325 120.570 -0.014 0.000 2.394 51 I HA -0.225 3.944 4.170 -0.001 0.000 0.251 51 I C 2.322 178.441 176.117 0.003 0.000 1.136 51 I CA 0.783 62.076 61.300 -0.012 0.000 1.425 51 I CB -0.263 37.731 38.000 -0.011 0.000 1.079 51 I HN 0.129 nan 8.210 nan 0.000 0.425 52 A N 0.327 123.158 122.820 0.018 0.000 2.015 52 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 52 A C 2.114 179.709 177.584 0.019 0.000 1.163 52 A CA 1.249 53.300 52.037 0.022 0.000 0.646 52 A CB -0.446 18.574 19.000 0.033 0.000 0.806 52 A HN 0.436 nan 8.150 nan 0.000 0.448 53 E N -1.598 118.614 120.200 0.020 0.000 2.418 53 E HA 0.153 4.502 4.350 -0.001 0.000 0.197 53 E C 1.105 177.708 176.600 0.004 0.000 1.026 53 E CA 0.404 56.813 56.400 0.017 0.000 0.862 53 E CB -0.077 29.637 29.700 0.023 0.000 0.799 53 E HN 0.748 nan 8.360 nan 0.000 0.518 54 G N 1.229 110.028 108.800 -0.002 0.000 2.159 54 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.170 54 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.170 54 G C 0.094 174.982 174.900 -0.020 0.000 1.007 54 G CA -0.585 44.509 45.100 -0.010 0.000 0.672 54 G HN -0.082 nan 8.290 nan 0.000 0.507 55 R N 0.374 120.859 120.500 -0.024 0.000 2.543 55 R HA 0.727 5.066 4.340 -0.001 0.000 0.268 55 R C -0.216 176.061 176.300 -0.038 0.000 1.067 55 R CA 0.041 56.119 56.100 -0.037 0.000 1.142 55 R CB 0.557 30.827 30.300 -0.051 0.000 1.110 55 R HN 0.172 nan 8.270 nan 0.000 0.549 56 T N 1.378 115.905 114.554 -0.045 0.000 2.861 56 T HA 0.271 4.621 4.350 -0.001 0.000 0.287 56 T C -0.474 174.194 174.700 -0.053 0.000 1.003 56 T CA -0.713 61.359 62.100 -0.047 0.000 0.977 56 T CB 1.774 70.610 68.868 -0.053 0.000 0.996 56 T HN 0.283 nan 8.240 nan 0.000 0.448 57 L N 3.585 124.775 121.223 -0.055 0.000 2.418 57 L HA 0.328 4.668 4.340 -0.001 0.000 0.274 57 L C 0.905 177.733 176.870 -0.070 0.000 1.135 57 L CA 0.566 55.362 54.840 -0.073 0.000 0.870 57 L CB 0.244 42.257 42.059 -0.077 0.000 1.154 57 L HN 0.453 nan 8.230 nan 0.000 0.462 58 K N 3.612 123.980 120.400 -0.054 0.000 2.380 58 K HA 0.505 4.824 4.320 -0.001 0.000 0.198 58 K C 0.450 177.045 176.600 -0.008 0.000 1.070 58 K CA 0.554 56.805 56.287 -0.060 0.000 1.040 58 K CB 1.041 33.463 32.500 -0.131 0.000 0.903 58 K HN 0.858 nan 8.250 nan 0.000 0.549 59 G N -0.185 108.589 108.800 -0.044 0.000 2.367 59 G HA2 0.207 4.166 3.960 -0.001 0.000 0.272 59 G HA3 0.207 4.166 3.960 -0.001 0.000 0.272 59 G C -1.766 172.979 174.900 -0.259 0.000 1.271 59 G CA -0.828 44.260 45.100 -0.020 0.000 0.893 59 G HN 0.180 nan 8.290 nan 0.000 0.485 60 H N -0.688 118.451 119.070 0.114 0.000 3.008 60 H HA 0.695 5.250 4.556 -0.002 0.000 0.354 60 H C -0.496 174.913 175.328 0.134 0.000 1.252 60 H CA -0.689 55.431 56.048 0.118 0.000 1.117 60 H CB 2.160 31.979 29.762 0.096 0.000 1.857 60 H HN 0.723 nan 8.280 nan 0.000 0.547 61 K N 0.405 120.981 120.400 0.294 0.000 2.385 61 K HA 0.692 5.011 4.320 -0.001 0.000 0.248 61 K C -1.584 175.190 176.600 0.289 0.000 0.955 61 K CA -0.644 55.781 56.287 0.230 0.000 0.816 61 K CB 1.519 34.102 32.500 0.139 0.000 1.250 61 K HN 0.367 nan 8.250 nan 0.000 0.434 62 I N 1.151 121.865 120.570 0.239 0.000 2.404 62 I HA 0.647 4.817 4.170 -0.001 0.000 0.293 62 I C 0.284 176.482 176.117 0.136 0.000 0.992 62 I CA -0.073 61.375 61.300 0.247 0.000 1.149 62 I CB 2.157 40.280 38.000 0.205 0.000 1.315 62 I HN 0.888 nan 8.210 nan 0.000 0.446 63 G N 4.484 113.351 108.800 0.110 0.000 2.816 63 G HA2 0.668 4.628 3.960 -0.001 0.000 0.288 63 G HA3 0.668 4.628 3.960 -0.001 0.000 0.288 63 G C -0.338 174.550 174.900 -0.020 0.000 1.334 63 G CA -1.032 44.092 45.100 0.040 0.000 0.978 63 G HN 0.637 nan 8.290 nan 0.000 0.493 64 L N -0.557 120.646 121.223 -0.032 0.000 3.677 64 L HA -0.225 4.114 4.340 -0.001 0.000 0.464 64 L C 1.542 178.353 176.870 -0.099 0.000 1.278 64 L CA 0.529 55.333 54.840 -0.060 0.000 0.806 64 L CB -1.999 40.025 42.059 -0.059 0.000 1.610 64 L HN 0.756 nan 8.230 nan 0.000 0.867 65 T N -4.586 109.920 114.554 -0.080 0.000 3.163 65 T HA 0.264 4.613 4.350 -0.001 0.000 0.252 65 T C 0.721 175.374 174.700 -0.079 0.000 1.056 65 T CA 0.346 62.386 62.100 -0.101 0.000 0.947 65 T CB 0.245 69.081 68.868 -0.053 0.000 1.016 65 T HN 0.550 nan 8.240 nan 0.000 0.554 66 S N -0.131 115.530 115.700 -0.066 0.000 2.542 66 S HA 0.553 5.022 4.470 -0.001 0.000 0.293 66 S C 0.728 175.294 174.600 -0.057 0.000 1.089 66 S CA -1.080 57.088 58.200 -0.054 0.000 0.961 66 S CB 2.262 65.442 63.200 -0.034 0.000 1.062 66 S HN -0.124 nan 8.310 nan 0.000 0.483 67 K N 1.486 121.855 120.400 -0.052 0.000 2.152 67 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 67 K C 2.185 178.763 176.600 -0.037 0.000 1.048 67 K CA 1.572 57.832 56.287 -0.046 0.000 0.933 67 K CB -1.058 31.419 32.500 -0.038 0.000 0.721 67 K HN 0.800 nan 8.250 nan 0.000 0.447 68 A N 1.230 124.030 122.820 -0.033 0.000 1.877 68 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 68 A C 2.192 179.757 177.584 -0.031 0.000 1.186 68 A CA 1.411 53.432 52.037 -0.027 0.000 0.620 68 A CB -0.289 18.697 19.000 -0.023 0.000 0.822 68 A HN 0.117 nan 8.150 nan 0.000 0.443 69 M N -0.479 119.099 119.600 -0.036 0.000 2.229 69 M HA -0.130 4.349 4.480 -0.001 0.000 0.264 69 M C 2.186 178.458 176.300 -0.047 0.000 1.063 69 M CA 1.316 56.592 55.300 -0.040 0.000 1.114 69 M CB -1.294 31.282 32.600 -0.041 0.000 1.387 69 M HN 0.547 nan 8.290 nan 0.000 0.420 70 Q N -0.433 119.337 119.800 -0.051 0.000 2.083 70 Q HA -0.040 4.299 4.340 -0.001 0.000 0.198 70 Q C 2.208 178.180 176.000 -0.045 0.000 0.969 70 Q CA 1.569 57.340 55.803 -0.054 0.000 0.838 70 Q CB -0.196 28.507 28.738 -0.058 0.000 0.900 70 Q HN 0.554 nan 8.270 nan 0.000 0.436 71 A N 1.063 123.861 122.820 -0.036 0.000 1.930 71 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 71 A C 2.237 179.804 177.584 -0.029 0.000 1.175 71 A CA 1.733 53.753 52.037 -0.028 0.000 0.627 71 A CB -0.556 18.431 19.000 -0.021 0.000 0.815 71 A HN 0.440 nan 8.150 nan 0.000 0.443 72 S N -1.091 114.590 115.700 -0.032 0.000 2.453 72 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 72 S C 1.654 176.229 174.600 -0.042 0.000 1.005 72 S CA 1.285 59.467 58.200 -0.030 0.000 0.949 72 S CB -0.297 62.887 63.200 -0.027 0.000 0.774 72 S HN 0.332 nan 8.310 nan 0.000 0.510 73 S N 0.865 116.530 115.700 -0.058 0.000 2.575 73 S HA 0.207 4.676 4.470 -0.001 0.000 0.215 73 S C 0.080 174.614 174.600 -0.110 0.000 0.966 73 S CA -0.136 58.011 58.200 -0.089 0.000 0.911 73 S CB -0.279 62.862 63.200 -0.098 0.000 0.780 73 S HN 0.631 nan 8.310 nan 0.000 0.514 74 Q N 0.229 119.987 119.800 -0.071 0.000 2.468 74 Q HA -0.154 4.186 4.340 -0.001 0.000 0.289 74 Q C -0.594 175.365 176.000 -0.068 0.000 1.299 74 Q CA 0.582 56.352 55.803 -0.056 0.000 0.838 74 Q CB -1.421 27.291 28.738 -0.043 0.000 1.195 74 Q HN 0.588 nan 8.270 nan 0.000 0.456 75 I N -0.978 119.556 120.570 -0.061 0.000 2.828 75 I HA 0.325 4.494 4.170 -0.001 0.000 0.302 75 I C 0.793 176.901 176.117 -0.016 0.000 1.101 75 I CA -0.108 61.167 61.300 -0.042 0.000 1.031 75 I CB 1.806 39.768 38.000 -0.064 0.000 1.231 75 I HN 0.158 nan 8.210 nan 0.000 0.427 76 S N 3.190 118.898 115.700 0.013 0.000 2.540 76 S HA 0.260 4.730 4.470 -0.001 0.000 0.218 76 S C 0.016 174.621 174.600 0.007 0.000 0.977 76 S CA -0.202 58.006 58.200 0.014 0.000 0.918 76 S CB -0.231 62.989 63.200 0.032 0.000 0.806 76 S HN 0.743 nan 8.310 nan 0.000 0.496 77 E N -0.302 119.903 120.200 0.010 0.000 2.458 77 E HA 0.617 4.966 4.350 -0.001 0.000 0.278 77 E C -3.407 173.116 176.600 -0.128 0.000 1.004 77 E CA -2.615 53.755 56.400 -0.051 0.000 0.823 77 E CB 0.285 30.053 29.700 0.113 0.000 1.396 77 E HN -0.035 nan 8.360 nan 0.000 0.463 78 P HA 0.092 nan 4.420 nan 0.000 0.272 78 P C -0.994 176.271 177.300 -0.058 0.000 1.254 78 P CA 0.055 62.901 63.100 -0.424 0.000 0.795 78 P CB 0.308 31.455 31.700 -0.922 0.000 1.022 79 D N -1.282 119.181 120.400 0.106 0.000 2.525 79 D HA 0.472 5.112 4.640 -0.001 0.000 0.249 79 D C -1.079 175.554 176.300 0.556 0.000 1.072 79 D CA -0.666 53.570 54.000 0.393 0.000 1.067 79 D CB 0.648 41.546 40.800 0.164 0.000 1.282 79 D HN 0.505 nan 8.370 nan 0.000 0.587 80 Y N -3.481 117.129 120.300 0.516 0.000 2.625 80 Y HA 0.774 5.323 4.550 -0.000 0.000 0.338 80 Y C -0.573 175.535 175.900 0.345 0.000 1.123 80 Y CA -1.228 57.109 58.100 0.396 0.000 1.046 80 Y CB 1.538 40.212 38.460 0.356 0.000 1.299 80 Y HN 0.690 nan 8.280 nan 0.000 0.464 81 G N -0.029 109.046 108.800 0.459 0.000 2.695 81 G HA2 0.694 4.653 3.960 -0.001 0.000 0.290 81 G HA3 0.694 4.653 3.960 -0.001 0.000 0.290 81 G C -1.968 173.124 174.900 0.321 0.000 1.410 81 G CA -0.729 44.553 45.100 0.303 0.000 0.844 81 G HN 1.097 nan 8.290 nan 0.000 0.478 82 A N -0.025 122.882 122.820 0.145 0.000 2.305 82 A HA 0.765 5.084 4.320 -0.001 0.000 0.322 82 A C -0.309 177.213 177.584 -0.103 0.000 1.187 82 A CA -0.487 51.525 52.037 -0.042 0.000 0.825 82 A CB 0.614 19.575 19.000 -0.066 0.000 1.164 82 A HN 0.615 nan 8.150 nan 0.000 0.498 83 L N 3.249 124.390 121.223 -0.137 0.000 2.275 83 L HA 0.454 4.794 4.340 -0.001 0.000 0.288 83 L C -0.507 176.361 176.870 -0.002 0.000 1.046 83 L CA -0.188 54.621 54.840 -0.052 0.000 0.805 83 L CB 0.930 43.012 42.059 0.039 0.000 1.193 83 L HN 0.597 nan 8.230 nan 0.000 0.426 84 L N 1.949 123.171 121.223 -0.003 0.000 2.334 84 L HA 0.331 4.670 4.340 -0.001 0.000 0.270 84 L C 1.185 178.133 176.870 0.131 0.000 1.018 84 L CA -0.794 54.052 54.840 0.010 0.000 0.811 84 L CB 1.400 43.412 42.059 -0.079 0.000 1.271 84 L HN 0.638 nan 8.230 nan 0.000 0.443 85 D N 0.469 120.904 120.400 0.057 0.000 2.149 85 D HA -0.258 4.382 4.640 -0.001 0.000 0.198 85 D C 0.968 177.303 176.300 0.058 0.000 0.990 85 D CA 1.682 55.707 54.000 0.042 0.000 0.839 85 D CB -0.339 40.423 40.800 -0.063 0.000 0.948 85 D HN 0.743 nan 8.370 nan 0.000 0.460 86 D N -0.038 120.349 120.400 -0.021 0.000 2.363 86 D HA -0.101 4.538 4.640 -0.001 0.000 0.226 86 D C 1.806 177.999 176.300 -0.178 0.000 1.020 86 D CA 0.129 54.067 54.000 -0.103 0.000 0.892 86 D CB -0.529 40.219 40.800 -0.086 0.000 0.900 86 D HN 0.330 nan 8.370 nan 0.000 0.531 87 M N -0.838 118.697 119.600 -0.109 0.000 2.541 87 M HA 0.162 4.641 4.480 -0.001 0.000 0.252 87 M C -0.165 175.887 176.300 -0.414 0.000 1.125 87 M CA 0.128 55.306 55.300 -0.203 0.000 1.091 87 M CB 0.157 32.625 32.600 -0.220 0.000 1.420 87 M HN -0.171 nan 8.290 nan 0.000 0.486 88 F N 0.131 119.844 119.950 -0.394 0.000 2.410 88 F HA 0.369 4.898 4.527 0.002 0.000 0.348 88 F C -0.279 175.158 175.800 -0.605 0.000 1.106 88 F CA -0.398 57.391 58.000 -0.351 0.000 1.163 88 F CB 0.503 39.348 39.000 -0.259 0.000 1.129 88 F HN -0.180 nan 8.300 nan 0.000 0.516 89 F N 1.714 121.655 119.950 -0.016 0.000 2.546 89 F HA 0.373 4.900 4.527 0.001 0.000 0.320 89 F C 0.309 176.061 175.800 -0.081 0.000 1.076 89 F CA -1.071 56.892 58.000 -0.061 0.000 0.928 89 F CB 1.045 40.013 39.000 -0.052 0.000 1.189 89 F HN 0.334 nan 8.300 nan 0.000 0.465 90 H N 0.829 120.021 119.070 0.203 0.000 2.732 90 H HA 0.008 4.563 4.556 -0.001 0.000 0.351 90 H C -0.493 174.886 175.328 0.084 0.000 1.090 90 H CA -0.094 56.020 56.048 0.110 0.000 1.431 90 H CB 0.915 30.720 29.762 0.071 0.000 1.447 90 H HN 0.534 nan 8.280 nan 0.000 0.582 91 D N 0.871 121.381 120.400 0.182 0.000 2.531 91 D HA 0.011 4.650 4.640 -0.001 0.000 0.239 91 D C 1.233 177.585 176.300 0.086 0.000 1.144 91 D CA 1.553 55.612 54.000 0.098 0.000 0.869 91 D CB 0.114 40.954 40.800 0.066 0.000 1.160 91 D HN 0.844 nan 8.370 nan 0.000 0.484 92 G N 2.523 111.357 108.800 0.056 0.000 2.159 92 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.256 92 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.256 92 G C 0.511 175.435 174.900 0.041 0.000 0.977 92 G CA 0.348 45.476 45.100 0.047 0.000 0.652 92 G HN 0.645 nan 8.290 nan 0.000 0.531 93 S N 0.859 116.591 115.700 0.052 0.000 2.585 93 S HA 0.409 4.879 4.470 -0.001 0.000 0.273 93 S C 0.122 174.696 174.600 -0.042 0.000 1.339 93 S CA -0.334 57.895 58.200 0.048 0.000 1.028 93 S CB 0.803 64.078 63.200 0.126 0.000 0.906 93 S HN 0.317 nan 8.310 nan 0.000 0.528 94 D N 2.041 122.424 120.400 -0.028 0.000 2.348 94 D HA 0.236 4.876 4.640 -0.001 0.000 0.253 94 D C -0.261 175.943 176.300 -0.160 0.000 1.161 94 D CA -0.001 53.951 54.000 -0.080 0.000 0.876 94 D CB 0.393 41.183 40.800 -0.016 0.000 1.160 94 D HN 0.168 nan 8.370 nan 0.000 0.459 95 I N 4.638 124.984 120.570 -0.372 0.000 2.339 95 I HA 0.204 4.373 4.170 -0.001 0.000 0.290 95 I C -2.213 173.777 176.117 -0.211 0.000 0.994 95 I CA -2.882 58.088 61.300 -0.551 0.000 1.191 95 I CB 1.165 38.440 38.000 -1.209 0.000 1.343 95 I HN -0.011 nan 8.210 nan 0.000 0.458 96 P HA 0.133 nan 4.420 nan 0.000 0.274 96 P C 0.682 178.109 177.300 0.212 0.000 1.291 96 P CA -0.028 63.120 63.100 0.081 0.000 0.815 96 P CB 0.340 32.074 31.700 0.058 0.000 0.897 97 T N 1.063 115.787 114.554 0.283 0.000 2.803 97 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 97 T C 0.999 175.856 174.700 0.262 0.000 1.052 97 T CA 1.465 63.806 62.100 0.401 0.000 1.136 97 T CB -0.470 68.584 68.868 0.309 0.000 0.864 97 T HN 0.360 nan 8.240 nan 0.000 0.467 98 D N 0.654 121.130 120.400 0.127 0.000 2.350 98 D HA -0.022 4.618 4.640 -0.001 0.000 0.216 98 D C 2.019 178.299 176.300 -0.034 0.000 0.968 98 D CA 0.466 54.498 54.000 0.052 0.000 0.894 98 D CB -0.238 40.582 40.800 0.033 0.000 0.909 98 D HN 0.334 nan 8.370 nan 0.000 0.520 99 R N -0.699 119.701 120.500 -0.165 0.000 2.236 99 R HA 0.014 4.354 4.340 -0.001 0.000 0.208 99 R C -0.062 175.875 176.300 -0.606 0.000 1.036 99 R CA 0.379 56.200 56.100 -0.464 0.000 1.001 99 R CB 0.193 30.052 30.300 -0.736 0.000 0.896 99 R HN -0.005 nan 8.270 nan 0.000 0.464 100 F N -1.501 118.495 119.950 0.078 0.000 2.613 100 F HA 0.364 4.890 4.527 -0.002 0.000 0.342 100 F C 1.083 176.908 175.800 0.042 0.000 1.066 100 F CA -1.049 56.991 58.000 0.066 0.000 1.002 100 F CB 1.027 40.071 39.000 0.073 0.000 1.319 100 F HN -0.318 nan 8.300 nan 0.000 0.495 101 I N -0.056 120.655 120.570 0.235 0.000 3.341 101 I HA 0.068 4.238 4.170 -0.001 0.000 0.243 101 I C 0.172 176.339 176.117 0.083 0.000 1.094 101 I CA 0.291 61.660 61.300 0.116 0.000 1.507 101 I CB 0.246 38.289 38.000 0.072 0.000 1.441 101 I HN 0.323 nan 8.210 nan 0.000 0.465 102 V N -0.527 119.426 119.914 0.065 0.000 2.468 102 V HA 0.432 4.552 4.120 -0.001 0.000 0.256 102 V C -2.760 173.318 176.094 -0.027 0.000 0.998 102 V CA -1.641 60.667 62.300 0.013 0.000 1.114 102 V CB -0.386 31.440 31.823 0.005 0.000 1.378 102 V HN 0.025 nan 8.190 nan 0.000 0.573 103 P HA 0.442 nan 4.420 nan 0.000 0.271 103 P C -0.517 176.646 177.300 -0.228 0.000 1.216 103 P CA 0.159 63.149 63.100 -0.183 0.000 0.776 103 P CB 1.166 32.689 31.700 -0.295 0.000 0.881 104 R N 1.749 122.112 120.500 -0.228 0.000 2.771 104 R HA 0.612 4.951 4.340 -0.001 0.000 0.274 104 R C -0.531 175.612 176.300 -0.261 0.000 0.987 104 R CA -1.063 54.908 56.100 -0.214 0.000 0.908 104 R CB 1.915 32.138 30.300 -0.128 0.000 1.213 104 R HN 0.403 nan 8.270 nan 0.000 0.468 105 I N 2.057 122.448 120.570 -0.298 0.000 2.377 105 I HA 0.321 4.491 4.170 -0.001 0.000 0.293 105 I C 0.092 176.081 176.117 -0.213 0.000 0.987 105 I CA -0.300 60.793 61.300 -0.345 0.000 1.185 105 I CB 1.714 39.302 38.000 -0.686 0.000 1.341 105 I HN 0.564 nan 8.210 nan 0.000 0.455 106 E N 4.294 124.381 120.200 -0.188 0.000 2.244 106 E HA 0.567 4.916 4.350 -0.001 0.000 0.266 106 E C -1.237 175.249 176.600 -0.189 0.000 0.914 106 E CA -0.843 55.458 56.400 -0.166 0.000 0.794 106 E CB 3.112 32.733 29.700 -0.131 0.000 1.210 106 E HN 0.224 nan 8.360 nan 0.000 0.414 107 V N 2.760 122.503 119.914 -0.285 0.000 2.357 107 V HA 0.307 4.427 4.120 -0.001 0.000 0.284 107 V C -0.225 175.514 176.094 -0.591 0.000 1.018 107 V CA -0.321 61.731 62.300 -0.412 0.000 0.841 107 V CB 1.048 32.499 31.823 -0.621 0.000 0.991 107 V HN 0.631 nan 8.190 nan 0.000 0.437 108 E N 4.444 124.528 120.200 -0.194 0.000 2.450 108 E HA 0.668 5.017 4.350 -0.001 0.000 0.272 108 E C -1.515 175.255 176.600 0.285 0.000 0.967 108 E CA -1.062 55.356 56.400 0.030 0.000 0.818 108 E CB 2.882 32.617 29.700 0.058 0.000 1.401 108 E HN 0.348 nan 8.360 nan 0.000 0.450 109 L N 0.936 122.350 121.223 0.319 0.000 2.346 109 L HA 0.678 5.017 4.340 -0.001 0.000 0.276 109 L C -0.556 176.345 176.870 0.051 0.000 1.006 109 L CA -0.815 54.096 54.840 0.119 0.000 0.817 109 L CB 1.772 43.866 42.059 0.059 0.000 1.272 109 L HN 0.585 nan 8.230 nan 0.000 0.421 110 A N 2.796 125.568 122.820 -0.081 0.000 2.324 110 A HA 0.799 5.118 4.320 -0.001 0.000 0.330 110 A C -1.186 176.284 177.584 -0.190 0.000 1.165 110 A CA -0.319 51.724 52.037 0.010 0.000 0.813 110 A CB 0.570 19.601 19.000 0.052 0.000 1.197 110 A HN 0.517 nan 8.150 nan 0.000 0.484 111 F N 1.653 121.640 119.950 0.062 0.000 2.402 111 F HA 0.441 4.966 4.527 -0.002 0.000 0.355 111 F C 0.025 175.856 175.800 0.052 0.000 1.123 111 F CA -0.595 57.429 58.000 0.040 0.000 1.021 111 F CB 2.106 41.118 39.000 0.020 0.000 1.160 111 F HN 0.239 nan 8.300 nan 0.000 0.451 112 V N 5.519 125.531 119.914 0.164 0.000 2.364 112 V HA 0.259 4.378 4.120 -0.001 0.000 0.272 112 V C 0.158 176.327 176.094 0.124 0.000 1.036 112 V CA -0.697 61.683 62.300 0.134 0.000 0.880 112 V CB 1.029 32.927 31.823 0.125 0.000 0.991 112 V HN 0.551 nan 8.190 nan 0.000 0.460 113 L N 4.160 125.445 121.223 0.103 0.000 2.331 113 L HA 0.400 4.739 4.340 -0.001 0.000 0.278 113 L C 1.381 178.283 176.870 0.053 0.000 1.106 113 L CA -0.111 54.774 54.840 0.074 0.000 0.824 113 L CB 1.171 43.269 42.059 0.063 0.000 1.142 113 L HN 0.750 nan 8.230 nan 0.000 0.443 114 A N 3.901 126.743 122.820 0.036 0.000 2.030 114 A HA 0.136 4.456 4.320 -0.001 0.000 0.215 114 A C 0.747 178.343 177.584 0.019 0.000 1.164 114 A CA 0.740 52.792 52.037 0.025 0.000 0.697 114 A CB 0.208 19.211 19.000 0.006 0.000 0.827 114 A HN 0.711 nan 8.150 nan 0.000 0.457 115 K N -0.109 120.302 120.400 0.019 0.000 2.477 115 K HA 0.423 4.742 4.320 -0.001 0.000 0.255 115 K C -3.133 173.474 176.600 0.013 0.000 0.952 115 K CA -2.272 54.023 56.287 0.014 0.000 0.826 115 K CB 2.353 34.861 32.500 0.012 0.000 1.331 115 K HN -0.057 nan 8.250 nan 0.000 0.437 116 P HA 0.164 nan 4.420 nan 0.000 0.272 116 P C -0.904 176.391 177.300 -0.008 0.000 1.223 116 P CA -0.195 62.906 63.100 0.001 0.000 0.784 116 P CB 0.701 32.399 31.700 -0.002 0.000 0.923 117 L N 2.261 123.472 121.223 -0.021 0.000 2.349 117 L HA 0.546 4.885 4.340 -0.001 0.000 0.278 117 L C 0.598 177.433 176.870 -0.059 0.000 0.996 117 L CA -0.504 54.313 54.840 -0.038 0.000 0.825 117 L CB 1.983 44.013 42.059 -0.049 0.000 1.243 117 L HN 0.354 nan 8.230 nan 0.000 0.412 118 R N 1.408 121.873 120.500 -0.058 0.000 2.621 118 R HA 0.681 5.020 4.340 -0.001 0.000 0.292 118 R C -0.091 176.161 176.300 -0.081 0.000 0.969 118 R CA -0.480 55.577 56.100 -0.072 0.000 0.887 118 R CB 2.079 32.347 30.300 -0.053 0.000 1.180 118 R HN 0.718 nan 8.270 nan 0.000 0.450 119 G N 2.851 111.585 108.800 -0.109 0.000 2.563 119 G HA2 0.394 4.354 3.960 -0.001 0.000 0.283 119 G HA3 0.394 4.354 3.960 -0.001 0.000 0.283 119 G C -2.211 172.634 174.900 -0.093 0.000 1.309 119 G CA -0.932 44.100 45.100 -0.112 0.000 1.022 119 G HN 0.487 nan 8.290 nan 0.000 0.501 120 P HA 0.162 nan 4.420 nan 0.000 0.279 120 P C -0.433 176.827 177.300 -0.066 0.000 1.282 120 P CA -0.416 62.629 63.100 -0.092 0.000 0.788 120 P CB 0.595 32.245 31.700 -0.083 0.000 1.139 121 N N -4.170 114.495 118.700 -0.057 0.000 2.741 121 N HA -0.152 4.588 4.740 -0.001 0.000 0.251 121 N C 0.074 175.569 175.510 -0.024 0.000 1.112 121 N CA 0.428 53.459 53.050 -0.031 0.000 0.750 121 N CB -2.499 35.977 38.487 -0.019 0.000 1.119 121 N HN 0.492 nan 8.380 nan 0.000 0.561 122 C N 1.979 121.251 119.300 -0.047 0.000 2.648 122 C HA 0.392 4.851 4.460 -0.001 0.000 0.419 122 C C 1.484 176.451 174.990 -0.038 0.000 1.352 122 C CA 0.685 59.677 59.018 -0.044 0.000 1.816 122 C CB -0.555 27.141 27.740 -0.074 0.000 2.598 122 C HN 0.524 nan 8.230 nan 0.000 0.598 123 T N 3.759 118.298 114.554 -0.026 0.000 2.926 123 T HA 0.374 4.724 4.350 -0.001 0.000 0.289 123 T C 0.756 175.339 174.700 -0.194 0.000 1.054 123 T CA -0.775 61.282 62.100 -0.072 0.000 1.015 123 T CB 1.129 70.047 68.868 0.083 0.000 1.167 123 T HN 0.648 nan 8.240 nan 0.000 0.526 124 L N 0.441 121.399 121.223 -0.442 0.000 2.081 124 L HA 0.021 4.361 4.340 -0.001 0.000 0.212 124 L C 1.882 178.506 176.870 -0.409 0.000 1.080 124 L CA 1.962 56.482 54.840 -0.532 0.000 0.754 124 L CB -1.242 40.319 42.059 -0.831 0.000 0.893 124 L HN 0.771 nan 8.230 nan 0.000 0.433 125 F N -0.430 119.497 119.950 -0.038 0.000 2.186 125 F HA -0.128 4.397 4.527 -0.002 0.000 0.299 125 F C 2.335 178.160 175.800 0.043 0.000 1.090 125 F CA 1.053 59.040 58.000 -0.022 0.000 1.307 125 F CB -1.166 37.798 39.000 -0.060 0.000 1.019 125 F HN 0.130 nan 8.300 nan 0.000 0.489 126 D N 0.554 121.043 120.400 0.149 0.000 2.117 126 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 126 D C 2.569 178.907 176.300 0.064 0.000 0.987 126 D CA 1.283 55.336 54.000 0.088 0.000 0.829 126 D CB -0.557 40.267 40.800 0.040 0.000 0.961 126 D HN 0.144 nan 8.370 nan 0.000 0.460 127 V N 0.666 120.596 119.914 0.027 0.000 2.295 127 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 127 V C 2.186 178.314 176.094 0.056 0.000 1.049 127 V CA 1.423 63.715 62.300 -0.013 0.000 1.024 127 V CB -0.765 30.982 31.823 -0.127 0.000 0.648 127 V HN 0.130 nan 8.190 nan 0.000 0.447 128 Y N 1.128 121.421 120.300 -0.011 0.000 2.165 128 Y HA -0.199 4.350 4.550 -0.001 0.000 0.286 128 Y C 2.594 178.524 175.900 0.049 0.000 1.155 128 Y CA 1.829 59.959 58.100 0.051 0.000 1.164 128 Y CB -0.499 38.001 38.460 0.067 0.000 0.978 128 Y HN 0.312 nan 8.280 nan 0.000 0.513 129 N N -0.642 118.172 118.700 0.191 0.000 2.244 129 N HA -0.095 4.645 4.740 -0.001 0.000 0.183 129 N C 1.767 177.312 175.510 0.058 0.000 1.016 129 N CA 1.270 54.386 53.050 0.111 0.000 0.866 129 N CB -0.402 38.143 38.487 0.097 0.000 0.980 129 N HN 0.355 nan 8.380 nan 0.000 0.430 130 A N -0.311 122.538 122.820 0.048 0.000 2.195 130 A HA 0.123 4.443 4.320 -0.001 0.000 0.210 130 A C 0.807 178.405 177.584 0.023 0.000 1.165 130 A CA 0.226 52.279 52.037 0.027 0.000 0.806 130 A CB -0.105 18.907 19.000 0.020 0.000 0.847 130 A HN 0.079 nan 8.150 nan 0.000 0.482 131 T N 0.861 115.428 114.554 0.022 0.000 2.761 131 T HA 0.176 4.526 4.350 -0.001 0.000 0.296 131 T C 0.582 175.254 174.700 -0.046 0.000 0.934 131 T CA -0.024 62.094 62.100 0.031 0.000 1.091 131 T CB 1.244 70.159 68.868 0.079 0.000 0.896 131 T HN 0.282 nan 8.240 nan 0.000 0.515 132 D N 1.989 122.361 120.400 -0.046 0.000 2.110 132 D HA 0.026 4.665 4.640 -0.001 0.000 0.202 132 D C -0.352 175.657 176.300 -0.485 0.000 0.975 132 D CA 1.305 55.195 54.000 -0.183 0.000 0.839 132 D CB 0.292 41.098 40.800 0.010 0.000 0.996 132 D HN 0.569 nan 8.370 nan 0.000 0.464 133 Y N -1.231 119.059 120.300 -0.017 0.000 2.534 133 Y HA 0.440 4.988 4.550 -0.003 0.000 0.345 133 Y C -0.507 175.321 175.900 -0.121 0.000 1.031 133 Y CA -1.109 56.957 58.100 -0.057 0.000 1.022 133 Y CB 2.156 40.584 38.460 -0.053 0.000 1.292 133 Y HN -0.400 nan 8.280 nan 0.000 0.459 134 V N 4.495 124.388 119.914 -0.035 0.000 2.472 134 V HA 0.538 4.657 4.120 -0.001 0.000 0.290 134 V C -0.547 175.454 176.094 -0.156 0.000 1.037 134 V CA -0.743 61.393 62.300 -0.274 0.000 0.908 134 V CB 1.702 33.272 31.823 -0.422 0.000 0.985 134 V HN 0.662 nan 8.190 nan 0.000 0.454 135 I N 5.561 126.008 120.570 -0.205 0.000 2.722 135 I HA 0.537 4.706 4.170 -0.001 0.000 0.295 135 I C -2.660 173.321 176.117 -0.226 0.000 1.161 135 I CA -2.383 58.814 61.300 -0.172 0.000 1.032 135 I CB 3.314 41.246 38.000 -0.114 0.000 1.244 135 I HN 0.465 nan 8.210 nan 0.000 0.421 136 P HA 0.201 nan 4.420 nan 0.000 0.266 136 P C -1.522 175.624 177.300 -0.258 0.000 1.193 136 P CA -0.019 62.750 63.100 -0.553 0.000 0.770 136 P CB 0.573 31.570 31.700 -1.171 0.000 0.836 137 A N 2.988 125.744 122.820 -0.106 0.000 2.517 137 A HA 0.582 4.901 4.320 -0.001 0.000 0.297 137 A C -1.253 176.353 177.584 0.036 0.000 1.050 137 A CA -0.618 51.411 52.037 -0.013 0.000 0.694 137 A CB 0.857 19.863 19.000 0.011 0.000 1.277 137 A HN 0.385 nan 8.150 nan 0.000 0.400 138 L N 1.437 122.664 121.223 0.007 0.000 2.325 138 L HA 0.558 4.898 4.340 -0.001 0.000 0.279 138 L C 0.437 177.258 176.870 -0.081 0.000 1.054 138 L CA -0.422 54.395 54.840 -0.038 0.000 0.804 138 L CB 1.592 43.615 42.059 -0.060 0.000 1.200 138 L HN 0.853 nan 8.230 nan 0.000 0.436 139 E N 2.278 122.415 120.200 -0.105 0.000 2.179 139 E HA 0.369 4.719 4.350 -0.001 0.000 0.275 139 E C -1.509 174.995 176.600 -0.160 0.000 0.945 139 E CA -0.952 55.375 56.400 -0.121 0.000 0.792 139 E CB 2.051 31.697 29.700 -0.090 0.000 1.125 139 E HN 0.292 nan 8.360 nan 0.000 0.397 140 L N 6.856 127.974 121.223 -0.176 0.000 2.265 140 L HA 0.430 4.769 4.340 -0.001 0.000 0.289 140 L C -0.715 176.041 176.870 -0.191 0.000 1.033 140 L CA -0.346 54.353 54.840 -0.235 0.000 0.814 140 L CB 0.738 42.601 42.059 -0.327 0.000 1.203 140 L HN 0.472 nan 8.230 nan 0.000 0.423 141 I N 1.016 121.485 120.570 -0.167 0.000 2.750 141 I HA 0.776 4.946 4.170 -0.001 0.000 0.308 141 I C -0.799 175.270 176.117 -0.080 0.000 1.016 141 I CA -0.559 60.683 61.300 -0.096 0.000 1.098 141 I CB 2.027 39.985 38.000 -0.069 0.000 1.279 141 I HN 0.442 nan 8.210 nan 0.000 0.454 142 D N 2.143 122.539 120.400 -0.007 0.000 2.626 142 D HA 0.789 5.429 4.640 -0.001 0.000 0.278 142 D C -1.767 174.566 176.300 0.055 0.000 1.211 142 D CA -0.451 53.572 54.000 0.039 0.000 0.903 142 D CB 2.598 43.479 40.800 0.136 0.000 1.408 142 D HN 0.942 nan 8.370 nan 0.000 0.454 143 A N 1.014 123.868 122.820 0.057 0.000 2.375 143 A HA 0.581 4.900 4.320 -0.001 0.000 0.295 143 A C -0.127 177.475 177.584 0.030 0.000 1.066 143 A CA -0.440 51.622 52.037 0.043 0.000 0.722 143 A CB 1.475 20.484 19.000 0.016 0.000 1.206 143 A HN 0.377 nan 8.150 nan 0.000 0.435 144 R N 0.276 120.797 120.500 0.034 0.000 2.300 144 R HA 0.221 4.560 4.340 -0.001 0.000 0.199 144 R C -0.234 176.014 176.300 -0.086 0.000 0.920 144 R CA 0.609 56.702 56.100 -0.013 0.000 1.046 144 R CB -0.037 30.267 30.300 0.006 0.000 0.984 144 R HN 0.688 nan 8.270 nan 0.000 0.493 145 C N 0.096 119.357 119.300 -0.064 0.000 2.391 145 C HA 0.381 4.841 4.460 -0.001 0.000 0.339 145 C C 0.012 174.956 174.990 -0.076 0.000 1.205 145 C CA -1.196 57.781 59.018 -0.068 0.000 1.937 145 C CB 0.739 28.482 27.740 0.006 0.000 2.341 145 C HN 0.481 nan 8.230 nan 0.000 0.516 146 H N 1.613 120.695 119.070 0.021 0.000 3.001 146 H HA -0.011 4.544 4.556 -0.001 0.000 0.334 146 H C 1.187 176.527 175.328 0.020 0.000 1.034 146 H CA 0.738 56.797 56.048 0.019 0.000 1.420 146 H CB 0.588 30.359 29.762 0.016 0.000 1.405 146 H HN 0.633 nan 8.280 nan 0.000 0.593 147 N N 2.632 121.415 118.700 0.138 0.000 2.171 147 N HA -0.029 4.711 4.740 -0.001 0.000 0.184 147 N C -0.303 175.253 175.510 0.076 0.000 1.021 147 N CA 0.878 53.978 53.050 0.082 0.000 0.854 147 N CB 0.332 38.850 38.487 0.053 0.000 0.994 147 N HN 0.508 nan 8.380 nan 0.000 0.426 148 I N 0.769 121.388 120.570 0.081 0.000 2.389 148 I HA 0.123 4.293 4.170 -0.001 0.000 0.288 148 I C -0.732 175.392 176.117 0.012 0.000 0.999 148 I CA -0.981 60.344 61.300 0.040 0.000 1.129 148 I CB 1.513 39.525 38.000 0.021 0.000 1.288 148 I HN -0.004 nan 8.210 nan 0.000 0.444 149 D N 8.741 129.142 120.400 0.001 0.000 2.450 149 D HA 0.067 4.707 4.640 -0.001 0.000 0.247 149 D C -1.602 174.638 176.300 -0.100 0.000 1.162 149 D CA -1.267 52.705 54.000 -0.046 0.000 0.879 149 D CB 1.290 42.084 40.800 -0.010 0.000 1.163 149 D HN 0.207 nan 8.370 nan 0.000 0.472 150 P HA -0.159 nan 4.420 nan 0.000 0.215 150 P C 1.025 178.271 177.300 -0.090 0.000 1.153 150 P CA 1.019 64.022 63.100 -0.162 0.000 0.853 150 P CB 0.195 31.757 31.700 -0.230 0.000 0.788 151 E N -0.783 119.371 120.200 -0.076 0.000 2.028 151 E HA -0.124 4.226 4.350 -0.001 0.000 0.190 151 E C 1.350 177.930 176.600 -0.033 0.000 0.984 151 E CA 2.011 58.383 56.400 -0.047 0.000 0.800 151 E CB -0.163 29.514 29.700 -0.039 0.000 0.758 151 E HN 0.252 nan 8.360 nan 0.000 0.448 152 T N -3.417 111.121 114.554 -0.028 0.000 3.010 152 T HA 0.154 4.504 4.350 -0.001 0.000 0.257 152 T C 0.471 175.165 174.700 -0.011 0.000 1.020 152 T CA 0.253 62.344 62.100 -0.015 0.000 0.938 152 T CB 0.446 69.310 68.868 -0.007 0.000 1.049 152 T HN 0.085 nan 8.240 nan 0.000 0.522 153 Q N 0.337 120.127 119.800 -0.017 0.000 2.406 153 Q HA -0.155 4.185 4.340 -0.001 0.000 0.236 153 Q C -0.046 175.956 176.000 0.003 0.000 0.799 153 Q CA 0.723 56.520 55.803 -0.010 0.000 1.286 153 Q CB -1.795 26.938 28.738 -0.008 0.000 1.615 153 Q HN 0.655 nan 8.270 nan 0.000 0.621 154 R N 1.357 121.862 120.500 0.009 0.000 2.543 154 R HA 0.293 4.633 4.340 -0.001 0.000 0.277 154 R C -2.040 174.279 176.300 0.032 0.000 1.074 154 R CA -1.311 54.802 56.100 0.022 0.000 1.076 154 R CB 0.286 30.602 30.300 0.027 0.000 0.993 154 R HN 0.058 nan 8.270 nan 0.000 0.459 155 P HA 0.108 nan 4.420 nan 0.000 0.277 155 P C -0.827 176.505 177.300 0.053 0.000 1.240 155 P CA -0.462 62.661 63.100 0.039 0.000 0.798 155 P CB 0.780 32.497 31.700 0.029 0.000 0.979 156 R N 1.524 122.056 120.500 0.054 0.000 2.694 156 R HA 0.170 4.509 4.340 -0.001 0.000 0.268 156 R C 0.212 176.540 176.300 0.048 0.000 1.061 156 R CA 0.205 56.342 56.100 0.061 0.000 1.133 156 R CB 0.357 30.688 30.300 0.051 0.000 1.020 156 R HN 0.438 nan 8.270 nan 0.000 0.475 157 K N 1.473 121.911 120.400 0.064 0.000 2.313 157 K HA 0.172 4.492 4.320 -0.001 0.000 0.235 157 K C 0.520 177.083 176.600 -0.062 0.000 1.035 157 K CA -0.870 55.431 56.287 0.023 0.000 0.868 157 K CB 1.663 34.251 32.500 0.146 0.000 1.232 157 K HN 0.291 nan 8.250 nan 0.000 0.459 158 V N 1.032 120.801 119.914 -0.241 0.000 2.490 158 V HA -0.205 3.914 4.120 -0.001 0.000 0.250 158 V C 1.415 177.345 176.094 -0.273 0.000 1.061 158 V CA 1.850 63.973 62.300 -0.296 0.000 1.064 158 V CB -0.489 31.105 31.823 -0.381 0.000 0.670 158 V HN 0.675 nan 8.190 nan 0.000 0.461 159 F N 0.707 120.633 119.950 -0.039 0.000 2.216 159 F HA -0.132 4.394 4.527 -0.001 0.000 0.300 159 F C 2.315 178.075 175.800 -0.066 0.000 1.085 159 F CA 1.673 59.635 58.000 -0.064 0.000 1.326 159 F CB -0.867 38.122 39.000 -0.018 0.000 1.027 159 F HN 0.262 nan 8.300 nan 0.000 0.497 160 D N -0.311 120.176 120.400 0.144 0.000 2.097 160 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 160 D C 2.250 178.563 176.300 0.022 0.000 0.984 160 D CA 1.904 55.952 54.000 0.080 0.000 0.826 160 D CB -0.807 40.044 40.800 0.085 0.000 0.973 160 D HN 0.226 nan 8.370 nan 0.000 0.460 161 T N 1.674 116.223 114.554 -0.008 0.000 2.708 161 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 161 T C 2.301 176.972 174.700 -0.049 0.000 1.037 161 T CA 0.641 62.729 62.100 -0.021 0.000 1.146 161 T CB -0.220 68.624 68.868 -0.039 0.000 0.865 161 T HN 0.135 nan 8.240 nan 0.000 0.435 162 I N 1.136 121.628 120.570 -0.130 0.000 2.179 162 I HA -0.176 3.993 4.170 -0.001 0.000 0.242 162 I C 2.727 178.717 176.117 -0.210 0.000 1.088 162 I CA 0.958 62.091 61.300 -0.278 0.000 1.357 162 I CB -0.428 37.241 38.000 -0.552 0.000 1.051 162 I HN 0.178 nan 8.210 nan 0.000 0.409 163 S N 0.009 115.637 115.700 -0.120 0.000 2.374 163 S HA -0.250 4.219 4.470 -0.001 0.000 0.227 163 S C 1.357 176.007 174.600 0.082 0.000 1.037 163 S CA 1.523 59.701 58.200 -0.037 0.000 1.024 163 S CB -0.403 62.784 63.200 -0.022 0.000 0.861 163 S HN 0.421 nan 8.310 nan 0.000 0.456 164 D N 1.613 122.071 120.400 0.096 0.000 2.652 164 D HA 0.042 4.682 4.640 -0.001 0.000 0.247 164 D C 0.233 176.738 176.300 0.341 0.000 1.232 164 D CA -0.096 54.051 54.000 0.246 0.000 0.863 164 D CB -1.346 39.534 40.800 0.133 0.000 1.023 164 D HN 0.131 nan 8.370 nan 0.000 0.474 165 N N 1.043 119.911 118.700 0.281 0.000 2.714 165 N HA -0.325 4.415 4.740 -0.001 0.000 0.252 165 N C 0.173 175.717 175.510 0.056 0.000 1.014 165 N CA 0.991 54.109 53.050 0.114 0.000 0.735 165 N CB -1.455 37.001 38.487 -0.051 0.000 0.924 165 N HN 0.362 nan 8.380 nan 0.000 0.540 166 A N -1.030 121.806 122.820 0.027 0.000 2.799 166 A HA 0.118 4.437 4.320 -0.001 0.000 0.287 166 A C 1.609 179.211 177.584 0.030 0.000 1.484 166 A CA 1.944 53.990 52.037 0.015 0.000 0.813 166 A CB -2.134 16.892 19.000 0.045 0.000 1.009 166 A HN 2.320 nan 8.150 nan 0.000 0.545 167 A N -2.742 120.107 122.820 0.049 0.000 3.021 167 A HA -0.222 4.097 4.320 -0.001 0.000 0.257 167 A C 0.280 177.883 177.584 0.032 0.000 1.277 167 A CA 1.189 53.254 52.037 0.047 0.000 1.012 167 A CB -2.502 16.508 19.000 0.017 0.000 1.147 167 A HN 1.769 nan 8.150 nan 0.000 0.861 168 N N -0.546 118.165 118.700 0.019 0.000 2.454 168 N HA 0.508 5.247 4.740 -0.001 0.000 0.254 168 N C 0.962 176.476 175.510 0.007 0.000 1.228 168 N CA 0.979 54.019 53.050 -0.017 0.000 0.900 168 N CB 1.078 39.531 38.487 -0.056 0.000 1.089 168 N HN 1.074 nan 8.380 nan 0.000 0.449 169 A N 0.282 123.109 122.820 0.011 0.000 1.570 169 A HA 0.490 4.809 4.320 -0.001 0.000 0.212 169 A C 0.504 178.187 177.584 0.165 0.000 1.855 169 A CA 0.627 52.746 52.037 0.138 0.000 1.415 169 A CB -0.083 19.015 19.000 0.162 0.000 1.376 169 A HN 0.677 nan 8.150 nan 0.000 0.370 170 G N -0.933 107.872 108.800 0.009 0.000 2.690 170 G HA2 0.575 4.535 3.960 -0.001 0.000 0.293 170 G HA3 0.575 4.535 3.960 -0.001 0.000 0.293 170 G C -1.803 173.015 174.900 -0.136 0.000 1.399 170 G CA -0.229 44.900 45.100 0.049 0.000 0.890 170 G HN 0.762 nan 8.290 nan 0.000 0.485 171 V N 0.810 120.596 119.914 -0.213 0.000 2.808 171 V HA 0.553 4.673 4.120 -0.001 0.000 0.308 171 V C -0.693 175.330 176.094 -0.118 0.000 1.099 171 V CA -0.559 61.549 62.300 -0.320 0.000 0.920 171 V CB 1.901 33.237 31.823 -0.811 0.000 1.014 171 V HN 0.687 nan 8.190 nan 0.000 0.425 172 I N 5.234 125.778 120.570 -0.043 0.000 2.439 172 I HA 0.443 4.612 4.170 -0.001 0.000 0.283 172 I C -0.618 175.519 176.117 0.032 0.000 1.023 172 I CA -0.334 60.986 61.300 0.034 0.000 1.100 172 I CB 1.579 39.587 38.000 0.013 0.000 1.238 172 I HN 0.334 nan 8.210 nan 0.000 0.445 173 L N 5.599 126.866 121.223 0.072 0.000 2.375 173 L HA 0.891 5.231 4.340 -0.001 0.000 0.271 173 L C 0.666 177.541 176.870 0.010 0.000 1.107 173 L CA -0.280 54.584 54.840 0.040 0.000 0.806 173 L CB 1.376 43.477 42.059 0.070 0.000 1.146 173 L HN 0.780 nan 8.230 nan 0.000 0.447 174 G N -0.060 108.714 108.800 -0.044 0.000 2.441 174 G HA2 0.553 4.512 3.960 -0.001 0.000 0.294 174 G HA3 0.553 4.512 3.960 -0.001 0.000 0.294 174 G C -0.540 174.294 174.900 -0.110 0.000 1.393 174 G CA 0.136 45.205 45.100 -0.051 0.000 0.796 174 G HN 1.005 nan 8.290 nan 0.000 0.494 175 G N -0.534 108.217 108.800 -0.082 0.000 2.512 175 G HA2 0.079 4.038 3.960 -0.001 0.000 0.240 175 G HA3 0.079 4.038 3.960 -0.001 0.000 0.240 175 G C 0.144 174.992 174.900 -0.087 0.000 1.246 175 G CA 0.435 45.479 45.100 -0.093 0.000 0.919 175 G HN 1.165 nan 8.290 nan 0.000 0.577 176 R N 1.758 122.203 120.500 -0.090 0.000 2.255 176 R HA 0.531 4.871 4.340 -0.001 0.000 0.326 176 R C -2.278 173.977 176.300 -0.074 0.000 0.986 176 R CA -1.647 54.415 56.100 -0.063 0.000 0.847 176 R CB 1.458 31.741 30.300 -0.027 0.000 1.111 176 R HN 0.437 nan 8.270 nan 0.000 0.452 177 P HA 0.174 nan 4.420 nan 0.000 0.281 177 P C -0.670 176.682 177.300 0.087 0.000 1.252 177 P CA -0.169 62.893 63.100 -0.063 0.000 0.778 177 P CB 0.863 32.395 31.700 -0.280 0.000 0.895 178 I N -0.574 120.100 120.570 0.173 0.000 2.785 178 I HA 0.579 4.748 4.170 -0.001 0.000 0.302 178 I C -0.352 175.849 176.117 0.139 0.000 1.069 178 I CA -1.599 59.804 61.300 0.172 0.000 1.045 178 I CB 2.123 40.159 38.000 0.059 0.000 1.236 178 I HN -0.109 nan 8.210 nan 0.000 0.429 179 K N 4.102 124.517 120.400 0.023 0.000 2.382 179 K HA 0.238 4.557 4.320 -0.001 0.000 0.275 179 K C -1.737 174.832 176.600 -0.053 0.000 1.009 179 K CA -2.062 54.153 56.287 -0.120 0.000 0.970 179 K CB 0.610 33.049 32.500 -0.101 0.000 0.934 179 K HN 0.449 nan 8.250 nan 0.000 0.479 180 P HA -0.151 nan 4.420 nan 0.000 0.219 180 P C 0.060 177.416 177.300 0.092 0.000 1.146 180 P CA 1.276 64.309 63.100 -0.111 0.000 0.808 180 P CB 0.351 31.829 31.700 -0.370 0.000 0.779 181 D N -0.416 120.069 120.400 0.142 0.000 2.349 181 D HA -0.071 4.568 4.640 -0.001 0.000 0.215 181 D C 1.842 178.223 176.300 0.135 0.000 1.016 181 D CA 0.411 54.535 54.000 0.206 0.000 0.870 181 D CB -0.032 40.870 40.800 0.170 0.000 0.917 181 D HN 0.218 nan 8.370 nan 0.000 0.524 182 E N 0.678 120.934 120.200 0.093 0.000 2.110 182 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 182 E C 0.342 176.991 176.600 0.082 0.000 0.988 182 E CA 0.974 57.418 56.400 0.074 0.000 0.804 182 E CB 0.113 29.848 29.700 0.058 0.000 0.745 182 E HN 0.292 nan 8.360 nan 0.000 0.458 183 L N -3.301 117.982 121.223 0.100 0.000 2.765 183 L HA 0.490 4.830 4.340 -0.001 0.000 0.263 183 L C -1.001 175.953 176.870 0.140 0.000 1.068 183 L CA -1.260 53.643 54.840 0.105 0.000 0.903 183 L CB 0.636 42.745 42.059 0.085 0.000 1.512 183 L HN -0.354 nan 8.230 nan 0.000 0.404 184 D N 0.682 121.170 120.400 0.148 0.000 2.342 184 D HA 0.244 4.884 4.640 -0.001 0.000 0.260 184 D C 1.018 177.392 176.300 0.123 0.000 1.278 184 D CA 0.260 54.365 54.000 0.175 0.000 0.910 184 D CB 0.695 41.628 40.800 0.221 0.000 1.079 184 D HN 0.673 nan 8.370 nan 0.000 0.496 185 L N 3.649 124.921 121.223 0.082 0.000 2.187 185 L HA -0.154 4.186 4.340 -0.001 0.000 0.213 185 L C 2.382 179.136 176.870 -0.192 0.000 1.100 185 L CA 0.771 55.588 54.840 -0.038 0.000 0.765 185 L CB -0.259 41.795 42.059 -0.007 0.000 0.904 185 L HN 0.357 nan 8.230 nan 0.000 0.437 186 R N -0.784 119.555 120.500 -0.268 0.000 2.120 186 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 186 R C 1.505 177.513 176.300 -0.486 0.000 1.123 186 R CA 1.651 57.492 56.100 -0.432 0.000 0.975 186 R CB -0.227 29.824 30.300 -0.415 0.000 0.866 186 R HN 0.417 nan 8.270 nan 0.000 0.446 187 W N 0.482 121.706 121.300 -0.127 0.000 3.239 187 W HA 0.303 4.962 4.660 -0.001 0.000 0.348 187 W C -0.074 176.385 176.519 -0.099 0.000 1.183 187 W CA -0.774 56.511 57.345 -0.100 0.000 1.819 187 W CB 0.373 29.803 29.460 -0.049 0.000 1.091 187 W HN -0.129 nan 8.180 nan 0.000 0.629 188 I N 2.479 123.063 120.570 0.023 0.000 2.683 188 I HA -0.061 4.108 4.170 -0.001 0.000 0.286 188 I C 0.975 177.047 176.117 -0.075 0.000 1.175 188 I CA 0.810 62.121 61.300 0.017 0.000 1.429 188 I CB 0.237 38.240 38.000 0.005 0.000 1.371 188 I HN -0.127 nan 8.210 nan 0.000 0.569 189 S N 5.094 120.843 115.700 0.081 0.000 2.627 189 S HA 0.954 5.423 4.470 -0.001 0.000 0.283 189 S C -0.802 173.894 174.600 0.160 0.000 1.127 189 S CA -0.741 57.515 58.200 0.094 0.000 0.863 189 S CB 2.441 65.710 63.200 0.116 0.000 1.121 189 S HN 0.828 nan 8.310 nan 0.000 0.479 190 A N 0.849 123.752 122.820 0.139 0.000 2.572 190 A HA 0.758 5.077 4.320 -0.001 0.000 0.295 190 A C -1.635 175.922 177.584 -0.045 0.000 1.072 190 A CA -0.894 51.109 52.037 -0.057 0.000 0.691 190 A CB 1.128 19.857 19.000 -0.452 0.000 1.291 190 A HN 0.894 nan 8.150 nan 0.000 0.404 191 L N 2.079 123.271 121.223 -0.051 0.000 2.325 191 L HA 0.566 4.905 4.340 -0.001 0.000 0.281 191 L C -0.129 176.696 176.870 -0.075 0.000 1.004 191 L CA -0.215 54.575 54.840 -0.083 0.000 0.823 191 L CB 1.779 43.812 42.059 -0.043 0.000 1.236 191 L HN 0.805 nan 8.230 nan 0.000 0.415 192 M N 3.943 123.463 119.600 -0.133 0.000 2.088 192 M HA 0.398 4.877 4.480 -0.001 0.000 0.346 192 M C -1.608 174.655 176.300 -0.063 0.000 1.111 192 M CA -0.360 54.932 55.300 -0.014 0.000 1.017 192 M CB 0.697 33.298 32.600 0.001 0.000 1.568 192 M HN 0.426 nan 8.290 nan 0.000 0.445 193 Y N 3.916 124.268 120.300 0.086 0.000 2.320 193 Y HA 0.469 5.018 4.550 -0.001 0.000 0.334 193 Y C 0.076 175.946 175.900 -0.050 0.000 1.055 193 Y CA -0.457 57.663 58.100 0.033 0.000 1.143 193 Y CB 1.099 39.596 38.460 0.062 0.000 1.193 193 Y HN 0.572 nan 8.280 nan 0.000 0.477 194 R N 3.194 123.660 120.500 -0.057 0.000 2.439 194 R HA 0.282 4.622 4.340 -0.001 0.000 0.310 194 R C -0.607 175.568 176.300 -0.210 0.000 0.955 194 R CA -0.473 55.388 56.100 -0.399 0.000 0.853 194 R CB 0.468 30.416 30.300 -0.587 0.000 1.171 194 R HN 0.890 nan 8.270 nan 0.000 0.449 195 N N 2.979 121.559 118.700 -0.200 0.000 2.721 195 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 195 N C 0.509 176.001 175.510 -0.031 0.000 1.072 195 N CA 1.616 54.607 53.050 -0.098 0.000 0.710 195 N CB -1.089 37.335 38.487 -0.105 0.000 0.993 195 N HN 1.097 nan 8.380 nan 0.000 0.547 196 G N -2.594 106.218 108.800 0.020 0.000 2.179 196 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 196 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 196 G C 0.056 175.068 174.900 0.186 0.000 0.977 196 G CA 0.769 45.907 45.100 0.063 0.000 0.641 196 G HN 1.341 nan 8.290 nan 0.000 0.533 197 V N -1.711 118.294 119.914 0.151 0.000 2.604 197 V HA 0.799 4.919 4.120 -0.001 0.000 0.305 197 V C 0.620 176.689 176.094 -0.042 0.000 1.043 197 V CA -1.815 60.534 62.300 0.082 0.000 0.888 197 V CB 1.902 33.728 31.823 0.005 0.000 0.995 197 V HN 0.310 nan 8.190 nan 0.000 0.429 198 I N 3.824 124.262 120.570 -0.220 0.000 2.517 198 I HA 0.204 4.374 4.170 -0.001 0.000 0.285 198 I C 1.193 177.196 176.117 -0.190 0.000 1.106 198 I CA 0.252 61.314 61.300 -0.396 0.000 1.402 198 I CB 0.744 38.469 38.000 -0.458 0.000 1.399 198 I HN 0.783 nan 8.210 nan 0.000 0.535 199 E N 4.694 124.804 120.200 -0.150 0.000 2.290 199 E HA 0.153 4.502 4.350 -0.001 0.000 0.197 199 E C 0.043 176.599 176.600 -0.074 0.000 0.948 199 E CA 0.602 56.952 56.400 -0.084 0.000 0.895 199 E CB 0.707 30.379 29.700 -0.047 0.000 0.865 199 E HN 0.570 nan 8.360 nan 0.000 0.486 200 E N 0.402 120.549 120.200 -0.089 0.000 2.390 200 E HA 0.320 4.670 4.350 -0.001 0.000 0.277 200 E C -0.484 176.061 176.600 -0.091 0.000 0.939 200 E CA -0.357 55.999 56.400 -0.074 0.000 0.769 200 E CB 2.190 31.855 29.700 -0.058 0.000 1.251 200 E HN 0.053 nan 8.360 nan 0.000 0.450 201 T N -1.950 112.570 114.554 -0.057 0.000 2.906 201 T HA 0.908 5.257 4.350 -0.001 0.000 0.295 201 T C 0.037 174.754 174.700 0.029 0.000 1.075 201 T CA -0.589 61.493 62.100 -0.030 0.000 1.005 201 T CB 2.312 71.166 68.868 -0.024 0.000 1.136 201 T HN 0.584 nan 8.240 nan 0.000 0.498 202 G N -0.125 108.739 108.800 0.107 0.000 2.576 202 G HA2 0.574 4.533 3.960 -0.001 0.000 0.290 202 G HA3 0.574 4.533 3.960 -0.001 0.000 0.290 202 G C -1.947 173.101 174.900 0.247 0.000 1.442 202 G CA -0.626 44.598 45.100 0.207 0.000 0.792 202 G HN 0.992 nan 8.290 nan 0.000 0.491 203 V N 0.437 120.387 119.914 0.061 0.000 2.735 203 V HA 0.613 4.733 4.120 -0.001 0.000 0.310 203 V C 1.291 177.014 176.094 -0.618 0.000 1.061 203 V CA 0.117 62.264 62.300 -0.255 0.000 0.913 203 V CB 1.438 33.140 31.823 -0.202 0.000 1.005 203 V HN 1.412 nan 8.190 nan 0.000 0.428 204 A N 3.054 125.256 122.820 -1.032 0.000 1.978 204 A HA -0.058 4.261 4.320 -0.001 0.000 0.220 204 A C 2.196 179.492 177.584 -0.480 0.000 1.170 204 A CA 2.028 53.433 52.037 -1.053 0.000 0.636 204 A CB -0.484 18.035 19.000 -0.801 0.000 0.810 204 A HN 1.325 nan 8.150 nan 0.000 0.448 205 A N -0.406 122.126 122.820 -0.479 0.000 2.076 205 A HA 0.086 4.406 4.320 -0.001 0.000 0.220 205 A C 2.264 179.712 177.584 -0.226 0.000 1.160 205 A CA 1.696 53.509 52.037 -0.374 0.000 0.653 205 A CB -1.249 17.436 19.000 -0.525 0.000 0.801 205 A HN 0.797 nan 8.150 nan 0.000 0.455 206 G N -0.786 107.900 108.800 -0.189 0.000 2.498 206 G HA2 0.087 4.046 3.960 -0.001 0.000 0.219 206 G HA3 0.087 4.046 3.960 -0.001 0.000 0.219 206 G C 0.542 175.431 174.900 -0.019 0.000 1.119 206 G CA 0.884 45.941 45.100 -0.073 0.000 0.766 206 G HN 0.344 nan 8.290 nan 0.000 0.552 207 V N 1.910 121.820 119.914 -0.007 0.000 2.299 207 V HA 0.277 4.396 4.120 -0.001 0.000 0.255 207 V C 0.843 176.932 176.094 -0.009 0.000 1.100 207 V CA -0.316 62.003 62.300 0.032 0.000 0.938 207 V CB 0.023 31.919 31.823 0.122 0.000 1.139 207 V HN 0.421 nan 8.190 nan 0.000 0.490 208 L N 3.780 124.980 121.223 -0.038 0.000 4.001 208 L HA -0.363 3.976 4.340 -0.001 0.000 0.413 208 L C 1.133 177.984 176.870 -0.032 0.000 1.185 208 L CA 0.852 55.660 54.840 -0.054 0.000 0.963 208 L CB -2.261 39.754 42.059 -0.074 0.000 1.976 208 L HN 0.911 nan 8.230 nan 0.000 0.939 209 N N -2.883 115.790 118.700 -0.044 0.000 2.951 209 N HA -0.238 4.501 4.740 -0.001 0.000 0.213 209 N C 0.275 175.785 175.510 -0.001 0.000 0.877 209 N CA 1.566 54.590 53.050 -0.044 0.000 1.042 209 N CB -0.492 37.980 38.487 -0.024 0.000 1.005 209 N HN 0.663 nan 8.380 nan 0.000 0.604 210 H N -1.373 117.654 119.070 -0.072 0.000 3.137 210 H HA 0.145 4.700 4.556 -0.001 0.000 0.336 210 H C -2.548 172.782 175.328 0.002 0.000 1.055 210 H CA -1.321 54.705 56.048 -0.037 0.000 1.349 210 H CB 1.646 31.397 29.762 -0.018 0.000 1.939 210 H HN -0.219 nan 8.280 nan 0.000 0.487 211 P HA -0.028 nan 4.420 nan 0.000 0.228 211 P C 0.815 178.297 177.300 0.304 0.000 1.151 211 P CA 1.021 64.257 63.100 0.227 0.000 0.770 211 P CB 0.175 32.002 31.700 0.212 0.000 0.786 212 A N -0.562 122.485 122.820 0.377 0.000 2.195 212 A HA 0.001 4.320 4.320 -0.001 0.000 0.210 212 A C 2.044 179.505 177.584 -0.204 0.000 1.165 212 A CA 0.331 52.225 52.037 -0.238 0.000 0.806 212 A CB -0.860 18.055 19.000 -0.141 0.000 0.847 212 A HN 0.043 nan 8.150 nan 0.000 0.482 213 N N 1.063 119.738 118.700 -0.043 0.000 2.149 213 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 213 N C 1.828 177.320 175.510 -0.029 0.000 1.019 213 N CA 1.559 54.566 53.050 -0.072 0.000 0.857 213 N CB -0.635 37.828 38.487 -0.041 0.000 0.997 213 N HN 0.467 nan 8.380 nan 0.000 0.426 214 G N 0.515 109.304 108.800 -0.018 0.000 2.450 214 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.220 214 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.220 214 G C 1.674 176.655 174.900 0.136 0.000 1.130 214 G CA 0.840 45.981 45.100 0.068 0.000 0.760 214 G HN 0.215 nan 8.290 nan 0.000 0.557 215 V N 1.379 121.262 119.914 -0.053 0.000 2.358 215 V HA -0.104 4.015 4.120 -0.001 0.000 0.246 215 V C 3.278 179.327 176.094 -0.075 0.000 1.047 215 V CA 1.954 64.191 62.300 -0.104 0.000 1.035 215 V CB -0.895 30.746 31.823 -0.302 0.000 0.658 215 V HN 0.460 nan 8.190 nan 0.000 0.452 216 A N -0.686 122.091 122.820 -0.072 0.000 1.898 216 A HA -0.268 4.051 4.320 -0.001 0.000 0.216 216 A C 1.971 179.545 177.584 -0.017 0.000 1.181 216 A CA 1.826 53.825 52.037 -0.063 0.000 0.620 216 A CB -0.962 17.989 19.000 -0.082 0.000 0.819 216 A HN 0.735 nan 8.150 nan 0.000 0.442 217 W N 0.521 121.744 121.300 -0.128 0.000 2.338 217 W HA -0.208 4.452 4.660 -0.000 0.000 0.304 217 W C 1.690 178.124 176.519 -0.140 0.000 1.212 217 W CA 1.974 59.256 57.345 -0.105 0.000 1.264 217 W CB -0.328 29.092 29.460 -0.068 0.000 1.142 217 W HN 0.299 nan 8.180 nan 0.000 0.512 218 L N 1.798 122.955 121.223 -0.110 0.000 2.017 218 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 218 L C 2.510 179.051 176.870 -0.548 0.000 1.073 218 L CA 2.888 57.442 54.840 -0.477 0.000 0.745 218 L CB -1.565 40.372 42.059 -0.204 0.000 0.894 218 L HN 0.084 nan 8.230 nan 0.000 0.432 219 A N -0.248 122.370 122.820 -0.337 0.000 1.917 219 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 219 A C 2.079 179.478 177.584 -0.308 0.000 1.182 219 A CA 2.064 53.929 52.037 -0.286 0.000 0.633 219 A CB -0.870 18.022 19.000 -0.180 0.000 0.819 219 A HN 0.640 nan 8.150 nan 0.000 0.448 220 N N -0.110 118.394 118.700 -0.326 0.000 2.244 220 N HA -0.091 4.648 4.740 -0.001 0.000 0.183 220 N C 1.513 176.781 175.510 -0.405 0.000 1.016 220 N CA 1.103 53.966 53.050 -0.312 0.000 0.866 220 N CB -0.225 38.110 38.487 -0.253 0.000 0.980 220 N HN 0.371 nan 8.380 nan 0.000 0.430 221 K N 0.906 120.937 120.400 -0.616 0.000 2.097 221 K HA 0.053 4.372 4.320 -0.001 0.000 0.205 221 K C 2.004 178.372 176.600 -0.387 0.000 1.050 221 K CA 0.467 56.391 56.287 -0.606 0.000 0.938 221 K CB -0.300 31.624 32.500 -0.960 0.000 0.718 221 K HN 0.271 nan 8.250 nan 0.000 0.442 222 L N 0.279 121.261 121.223 -0.402 0.000 2.341 222 L HA 0.019 4.358 4.340 -0.001 0.000 0.214 222 L C 2.430 179.237 176.870 -0.105 0.000 1.115 222 L CA 0.430 55.162 54.840 -0.181 0.000 0.820 222 L CB -0.507 41.366 42.059 -0.310 0.000 0.944 222 L HN 0.023 nan 8.230 nan 0.000 0.452 223 A N 1.278 123.980 122.820 -0.197 0.000 1.892 223 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 223 A C -0.018 177.452 177.584 -0.189 0.000 1.188 223 A CA 1.761 53.699 52.037 -0.166 0.000 0.631 223 A CB -1.814 17.086 19.000 -0.166 0.000 0.822 223 A HN 0.278 nan 8.150 nan 0.000 0.447 224 P HA -0.135 nan 4.420 nan 0.000 0.221 224 P C 0.235 177.292 177.300 -0.405 0.000 1.145 224 P CA 0.994 63.846 63.100 -0.413 0.000 0.795 224 P CB -0.176 31.148 31.700 -0.626 0.000 0.775 225 Y N -1.636 118.617 120.300 -0.079 0.000 2.470 225 Y HA 0.167 4.716 4.550 -0.002 0.000 0.284 225 Y C 0.694 176.569 175.900 -0.041 0.000 1.188 225 Y CA -0.480 57.590 58.100 -0.049 0.000 1.269 225 Y CB -0.874 37.560 38.460 -0.043 0.000 1.094 225 Y HN -0.084 nan 8.280 nan 0.000 0.518 226 D N 0.142 120.563 120.400 0.036 0.000 2.772 226 D HA -0.162 4.478 4.640 -0.001 0.000 0.233 226 D C -1.050 175.266 176.300 0.027 0.000 1.143 226 D CA 0.403 54.413 54.000 0.016 0.000 0.700 226 D CB -1.047 39.766 40.800 0.021 0.000 1.076 226 D HN 0.071 nan 8.370 nan 0.000 0.430 227 V N 0.841 120.771 119.914 0.026 0.000 2.628 227 V HA 0.621 4.740 4.120 -0.001 0.000 0.306 227 V C 0.491 176.559 176.094 -0.043 0.000 1.045 227 V CA -0.584 61.722 62.300 0.010 0.000 0.905 227 V CB 1.969 33.810 31.823 0.030 0.000 0.997 227 V HN 0.285 nan 8.190 nan 0.000 0.436 228 Q N 3.550 123.328 119.800 -0.038 0.000 2.484 228 Q HA 0.738 5.078 4.340 -0.001 0.000 0.285 228 Q C -1.514 174.458 176.000 -0.045 0.000 1.097 228 Q CA -1.047 54.718 55.803 -0.062 0.000 0.802 228 Q CB 2.358 31.072 28.738 -0.042 0.000 1.444 228 Q HN 0.584 nan 8.270 nan 0.000 0.429 229 L N 2.348 123.533 121.223 -0.064 0.000 2.369 229 L HA 0.261 4.600 4.340 -0.001 0.000 0.279 229 L C 0.153 177.034 176.870 0.018 0.000 1.108 229 L CA -0.440 54.393 54.840 -0.010 0.000 0.852 229 L CB 0.246 42.284 42.059 -0.036 0.000 1.169 229 L HN 0.547 nan 8.230 nan 0.000 0.452 230 E N 2.322 122.549 120.200 0.046 0.000 2.319 230 E HA 0.374 4.723 4.350 -0.001 0.000 0.268 230 E C -0.017 176.600 176.600 0.029 0.000 1.050 230 E CA -0.556 55.862 56.400 0.030 0.000 0.878 230 E CB 1.468 31.186 29.700 0.029 0.000 1.066 230 E HN 0.614 nan 8.360 nan 0.000 0.406 231 A N 0.665 123.496 122.820 0.019 0.000 2.540 231 A HA 0.360 4.679 4.320 -0.001 0.000 0.239 231 A C 1.272 178.867 177.584 0.018 0.000 1.061 231 A CA 0.953 53.002 52.037 0.020 0.000 0.758 231 A CB -0.494 18.514 19.000 0.014 0.000 0.991 231 A HN 0.804 nan 8.150 nan 0.000 0.502 232 G N 1.038 109.852 108.800 0.024 0.000 2.217 232 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.246 232 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.246 232 G C 0.332 175.236 174.900 0.008 0.000 0.990 232 G CA 0.518 45.625 45.100 0.012 0.000 0.627 232 G HN 0.951 nan 8.290 nan 0.000 0.522 233 Q N -0.198 119.620 119.800 0.031 0.000 2.394 233 Q HA 0.563 4.902 4.340 -0.001 0.000 0.248 233 Q C 0.202 176.251 176.000 0.081 0.000 0.992 233 Q CA 0.168 56.000 55.803 0.049 0.000 0.888 233 Q CB 0.942 29.733 28.738 0.089 0.000 1.257 233 Q HN 0.498 nan 8.270 nan 0.000 0.462 234 I N 2.946 123.578 120.570 0.102 0.000 2.362 234 I HA 0.267 4.437 4.170 -0.001 0.000 0.289 234 I C -0.627 175.613 176.117 0.206 0.000 0.994 234 I CA -0.573 60.820 61.300 0.155 0.000 1.158 234 I CB 1.107 39.210 38.000 0.172 0.000 1.315 234 I HN 0.337 nan 8.210 nan 0.000 0.451 235 I N 7.265 127.976 120.570 0.234 0.000 2.355 235 I HA 0.286 4.456 4.170 -0.001 0.000 0.288 235 I C -0.329 175.965 176.117 0.295 0.000 0.999 235 I CA -0.750 60.701 61.300 0.252 0.000 1.163 235 I CB 1.267 39.392 38.000 0.210 0.000 1.316 235 I HN 0.333 nan 8.210 nan 0.000 0.454 236 L N 5.440 126.805 121.223 0.237 0.000 2.315 236 L HA 0.360 4.699 4.340 -0.001 0.000 0.283 236 L C 1.512 178.524 176.870 0.235 0.000 1.089 236 L CA 0.454 55.424 54.840 0.217 0.000 0.833 236 L CB 1.188 43.326 42.059 0.131 0.000 1.170 236 L HN 0.768 nan 8.230 nan 0.000 0.442 237 G N 1.882 110.864 108.800 0.303 0.000 2.572 237 G HA2 0.431 4.390 3.960 -0.001 0.000 0.216 237 G HA3 0.431 4.390 3.960 -0.001 0.000 0.216 237 G C 0.598 175.608 174.900 0.185 0.000 1.133 237 G CA 0.635 45.895 45.100 0.266 0.000 0.791 237 G HN 0.993 nan 8.290 nan 0.000 0.538 238 G N -1.492 107.410 108.800 0.170 0.000 2.334 238 G HA2 0.304 4.263 3.960 -0.001 0.000 0.566 238 G HA3 0.304 4.263 3.960 -0.001 0.000 0.566 238 G C -0.756 174.216 174.900 0.120 0.000 1.413 238 G CA -0.029 45.140 45.100 0.115 0.000 0.993 238 G HN 0.682 nan 8.290 nan 0.000 0.642 239 S N -0.758 114.970 115.700 0.046 0.000 2.499 239 S HA 0.667 5.137 4.470 -0.001 0.000 0.279 239 S C 1.058 175.677 174.600 0.031 0.000 1.219 239 S CA -0.106 58.065 58.200 -0.048 0.000 1.062 239 S CB 0.208 63.351 63.200 -0.096 0.000 0.978 239 S HN 1.279 nan 8.310 nan 0.000 0.489 240 F N 2.115 122.060 119.950 -0.009 0.000 2.732 240 F HA 0.335 4.861 4.527 -0.002 0.000 0.303 240 F C 0.877 176.652 175.800 -0.043 0.000 1.110 240 F CA -0.646 57.336 58.000 -0.031 0.000 1.355 240 F CB -0.665 38.314 39.000 -0.035 0.000 1.081 240 F HN 0.444 nan 8.300 nan 0.000 0.565 241 T N -1.841 112.645 114.554 -0.112 0.000 2.907 241 T HA 0.517 4.867 4.350 -0.001 0.000 0.292 241 T C -0.299 174.357 174.700 -0.074 0.000 1.043 241 T CA -1.079 60.969 62.100 -0.087 0.000 1.003 241 T CB 1.975 70.757 68.868 -0.144 0.000 1.084 241 T HN 0.158 nan 8.240 nan 0.000 0.483 242 R N 1.682 122.152 120.500 -0.049 0.000 2.679 242 R HA 0.300 4.639 4.340 -0.001 0.000 0.268 242 R C -2.369 173.896 176.300 -0.058 0.000 1.044 242 R CA -1.074 54.998 56.100 -0.046 0.000 1.105 242 R CB -0.206 30.074 30.300 -0.034 0.000 0.989 242 R HN 0.463 nan 8.270 nan 0.000 0.447 243 P HA 0.031 nan 4.420 nan 0.000 0.271 243 P C -0.943 176.328 177.300 -0.048 0.000 1.218 243 P CA -0.101 62.957 63.100 -0.071 0.000 0.780 243 P CB 0.715 32.371 31.700 -0.074 0.000 0.901 244 V N 5.211 125.103 119.914 -0.037 0.000 2.448 244 V HA 0.327 4.446 4.120 -0.001 0.000 0.295 244 V C -2.217 173.888 176.094 0.018 0.000 1.025 244 V CA -2.219 60.096 62.300 0.026 0.000 0.859 244 V CB 1.668 33.568 31.823 0.128 0.000 0.988 244 V HN 0.490 nan 8.190 nan 0.000 0.431 245 P HA 0.176 nan 4.420 nan 0.000 0.265 245 P C -0.725 176.569 177.300 -0.010 0.000 1.193 245 P CA 0.257 63.331 63.100 -0.043 0.000 0.765 245 P CB 0.539 32.216 31.700 -0.038 0.000 0.823 246 A N 3.976 126.671 122.820 -0.208 0.000 2.288 246 A HA 0.676 4.995 4.320 -0.001 0.000 0.320 246 A C -0.155 177.184 177.584 -0.408 0.000 1.217 246 A CA -0.450 51.325 52.037 -0.438 0.000 0.840 246 A CB 0.536 18.725 19.000 -1.352 0.000 1.179 246 A HN 0.411 nan 8.150 nan 0.000 0.504 247 R N 1.041 121.392 120.500 -0.248 0.000 2.803 247 R HA 0.466 4.806 4.340 -0.001 0.000 0.276 247 R C -0.299 175.990 176.300 -0.017 0.000 0.978 247 R CA -0.853 55.181 56.100 -0.111 0.000 0.939 247 R CB 1.224 31.491 30.300 -0.055 0.000 1.179 247 R HN 0.756 nan 8.270 nan 0.000 0.472 248 K N 0.662 121.094 120.400 0.053 0.000 2.511 248 K HA 0.123 4.442 4.320 -0.001 0.000 0.280 248 K C 0.531 177.188 176.600 0.096 0.000 1.008 248 K CA 1.623 57.982 56.287 0.120 0.000 1.050 248 K CB 0.027 32.584 32.500 0.095 0.000 0.889 248 K HN 0.757 nan 8.250 nan 0.000 0.484 249 G N 3.105 111.984 108.800 0.131 0.000 2.213 249 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.236 249 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.236 249 G C -0.406 174.546 174.900 0.087 0.000 0.991 249 G CA 0.060 45.214 45.100 0.089 0.000 0.629 249 G HN 0.699 nan 8.290 nan 0.000 0.517 250 D N 1.897 122.369 120.400 0.119 0.000 2.389 250 D HA 0.501 5.141 4.640 -0.001 0.000 0.247 250 D C 0.881 177.280 176.300 0.165 0.000 1.128 250 D CA 1.213 55.246 54.000 0.056 0.000 0.884 250 D CB 1.240 42.039 40.800 -0.001 0.000 1.194 250 D HN 0.474 nan 8.370 nan 0.000 0.441 251 T N -0.621 113.939 114.554 0.010 0.000 2.797 251 T HA 0.636 4.985 4.350 -0.001 0.000 0.279 251 T C -0.352 174.325 174.700 -0.039 0.000 0.991 251 T CA -0.818 61.337 62.100 0.090 0.000 0.979 251 T CB 0.486 69.387 68.868 0.056 0.000 0.943 251 T HN 0.077 nan 8.240 nan 0.000 0.444 252 F N 1.334 121.380 119.950 0.161 0.000 2.480 252 F HA 0.546 5.073 4.527 -0.000 0.000 0.329 252 F C 0.383 176.292 175.800 0.180 0.000 1.091 252 F CA -0.769 57.328 58.000 0.163 0.000 0.972 252 F CB 1.928 41.019 39.000 0.151 0.000 1.150 252 F HN 0.792 nan 8.300 nan 0.000 0.467 253 H N 1.730 120.961 119.070 0.268 0.000 2.924 253 H HA 0.642 5.197 4.556 -0.001 0.000 0.333 253 H C -1.768 173.727 175.328 0.279 0.000 0.979 253 H CA -0.568 55.598 56.048 0.195 0.000 1.326 253 H CB 1.331 31.113 29.762 0.033 0.000 1.600 253 H HN 0.369 nan 8.280 nan 0.000 0.520 254 V N 4.936 124.886 119.914 0.058 0.000 2.357 254 V HA 0.165 4.285 4.120 -0.001 0.000 0.284 254 V C -0.281 175.880 176.094 0.113 0.000 1.018 254 V CA -0.752 61.620 62.300 0.120 0.000 0.841 254 V CB 1.254 33.113 31.823 0.059 0.000 0.991 254 V HN 0.781 nan 8.190 nan 0.000 0.437 255 D N 3.428 123.952 120.400 0.208 0.000 2.373 255 D HA 0.270 4.909 4.640 -0.001 0.000 0.227 255 D C -0.130 176.269 176.300 0.165 0.000 1.091 255 D CA -0.241 53.914 54.000 0.258 0.000 0.840 255 D CB 0.905 41.934 40.800 0.381 0.000 1.060 255 D HN 0.540 nan 8.370 nan 0.000 0.502 256 Y N 2.829 123.207 120.300 0.130 0.000 2.583 256 Y HA 0.272 4.822 4.550 -0.000 0.000 0.294 256 Y C 1.910 177.880 175.900 0.117 0.000 1.170 256 Y CA 0.041 58.223 58.100 0.137 0.000 1.265 256 Y CB 0.430 38.963 38.460 0.121 0.000 1.119 256 Y HN 0.687 nan 8.280 nan 0.000 0.522 257 G N 2.147 111.087 108.800 0.233 0.000 2.591 257 G HA2 -0.516 3.444 3.960 -0.001 0.000 0.298 257 G HA3 -0.516 3.444 3.960 -0.001 0.000 0.298 257 G C 1.005 175.993 174.900 0.146 0.000 1.195 257 G CA 0.756 45.956 45.100 0.167 0.000 0.989 257 G HN 0.560 nan 8.290 nan 0.000 0.551 258 N N 0.591 119.361 118.700 0.118 0.000 2.571 258 N HA 0.086 4.825 4.740 -0.001 0.000 0.189 258 N C 1.666 177.226 175.510 0.084 0.000 1.154 258 N CA 1.757 54.860 53.050 0.089 0.000 0.907 258 N CB -0.058 38.470 38.487 0.070 0.000 0.977 258 N HN 0.442 nan 8.380 nan 0.000 0.449 259 M N -0.320 119.349 119.600 0.115 0.000 2.428 259 M HA 0.293 4.772 4.480 -0.001 0.000 0.239 259 M C 0.854 177.173 176.300 0.031 0.000 1.121 259 M CA 0.330 55.669 55.300 0.065 0.000 1.019 259 M CB -0.783 31.860 32.600 0.072 0.000 1.485 259 M HN 0.364 nan 8.290 nan 0.000 0.484 260 G N 0.955 109.811 108.800 0.093 0.000 2.587 260 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.212 260 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.212 260 G C -0.487 174.497 174.900 0.140 0.000 1.327 260 G CA -0.245 44.900 45.100 0.074 0.000 0.898 260 G HN 0.634 nan 8.290 nan 0.000 0.551 261 S N -1.405 114.342 115.700 0.077 0.000 2.618 261 S HA 0.842 5.312 4.470 -0.001 0.000 0.277 261 S C -0.789 173.798 174.600 -0.023 0.000 1.138 261 S CA -0.493 57.746 58.200 0.065 0.000 0.844 261 S CB 2.259 65.426 63.200 -0.056 0.000 1.127 261 S HN 1.341 nan 8.310 nan 0.000 0.474 262 I N 1.949 122.492 120.570 -0.043 0.000 2.533 262 I HA 0.597 4.767 4.170 -0.001 0.000 0.290 262 I C -0.384 175.674 176.117 -0.099 0.000 1.056 262 I CA -0.584 60.693 61.300 -0.038 0.000 1.057 262 I CB 2.465 40.493 38.000 0.047 0.000 1.240 262 I HN 0.928 nan 8.210 nan 0.000 0.423 263 S N 4.454 120.125 115.700 -0.047 0.000 2.632 263 S HA 0.929 5.398 4.470 -0.001 0.000 0.289 263 S C -0.611 174.023 174.600 0.055 0.000 1.115 263 S CA -0.652 57.563 58.200 0.025 0.000 0.889 263 S CB 2.246 65.488 63.200 0.071 0.000 1.116 263 S HN 0.989 nan 8.310 nan 0.000 0.486 264 C N 0.009 119.371 119.300 0.103 0.000 3.306 264 C HA 0.879 5.338 4.460 -0.001 0.000 0.335 264 C C -1.169 173.872 174.990 0.085 0.000 1.382 264 C CA -0.875 58.155 59.018 0.020 0.000 1.254 264 C CB 0.829 28.492 27.740 -0.128 0.000 1.555 264 C HN 1.328 nan 8.230 nan 0.000 0.463 265 R N 0.372 120.851 120.500 -0.034 0.000 2.621 265 R HA 0.702 5.041 4.340 -0.001 0.000 0.284 265 R C -1.957 174.287 176.300 -0.093 0.000 0.998 265 R CA -0.510 55.623 56.100 0.055 0.000 0.895 265 R CB 1.267 31.599 30.300 0.053 0.000 1.195 265 R HN 0.727 nan 8.270 nan 0.000 0.450 266 F N 4.570 124.568 119.950 0.081 0.000 2.411 266 F HA 0.318 4.845 4.527 -0.001 0.000 0.350 266 F C 0.616 176.445 175.800 0.049 0.000 1.114 266 F CA -0.214 57.819 58.000 0.055 0.000 1.135 266 F CB 1.597 40.647 39.000 0.084 0.000 1.120 266 F HN 0.254 nan 8.300 nan 0.000 0.495 267 V N 0.000 120.003 119.914 0.148 0.000 2.409 267 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 267 V CA 0.000 62.362 62.300 0.103 0.000 1.235 267 V CB 0.000 31.854 31.823 0.051 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556