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_A 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 0.000 174.763 174.700 0.106 0.000 1.109 2 T CA 0.000 62.160 62.100 0.100 0.000 1.349 2 T CB 0.000 68.972 68.868 0.174 0.000 0.612 3 H N 3.162 122.262 119.070 0.050 0.000 3.034 3 H HA 0.081 4.637 4.556 -0.000 0.000 0.324 3 H C -1.880 173.490 175.328 0.069 0.000 1.015 3 H CA -0.813 55.263 56.048 0.047 0.000 1.429 3 H CB 1.155 30.945 29.762 0.046 0.000 1.429 3 H HN 0.211 nan 8.280 nan 0.000 0.585 4 P HA -0.188 nan 4.420 nan 0.000 0.216 4 P C 1.709 179.157 177.300 0.247 0.000 1.154 4 P CA 1.482 64.641 63.100 0.099 0.000 0.865 4 P CB 0.210 31.902 31.700 -0.014 0.000 0.789 5 I N -1.460 119.357 120.570 0.413 0.000 2.179 5 I HA -0.201 3.969 4.170 -0.001 0.000 0.242 5 I C 2.074 178.282 176.117 0.151 0.000 1.088 5 I CA 1.200 62.665 61.300 0.276 0.000 1.357 5 I CB -0.623 37.530 38.000 0.255 0.000 1.051 5 I HN -0.111 nan 8.210 nan 0.000 0.409 6 I N 0.382 121.052 120.570 0.166 0.000 2.252 6 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 6 I C 2.591 178.754 176.117 0.077 0.000 1.102 6 I CA 1.786 63.133 61.300 0.077 0.000 1.385 6 I CB -1.696 36.346 38.000 0.069 0.000 1.064 6 I HN 0.330 nan 8.210 nan 0.000 0.414 7 H N 1.514 120.619 119.070 0.059 0.000 2.319 7 H HA -0.189 4.367 4.556 -0.001 0.000 0.299 7 H C 1.800 177.133 175.328 0.009 0.000 1.092 7 H CA 2.224 58.291 56.048 0.032 0.000 1.302 7 H CB 0.093 29.878 29.762 0.038 0.000 1.373 7 H HN 0.208 nan 8.280 nan 0.000 0.497 8 D N 0.110 120.557 120.400 0.079 0.000 2.117 8 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 8 D C 2.302 178.530 176.300 -0.119 0.000 0.987 8 D CA 1.242 55.237 54.000 -0.008 0.000 0.829 8 D CB -0.236 40.567 40.800 0.005 0.000 0.961 8 D HN 0.425 nan 8.370 nan 0.000 0.460 9 L N 0.469 121.611 121.223 -0.135 0.000 2.240 9 L HA -0.032 4.308 4.340 -0.001 0.000 0.211 9 L C 2.105 178.910 176.870 -0.107 0.000 1.106 9 L CA 0.780 55.530 54.840 -0.149 0.000 0.793 9 L CB -0.175 41.794 42.059 -0.150 0.000 0.927 9 L HN -0.014 nan 8.230 nan 0.000 0.446 10 E N 0.063 120.193 120.200 -0.116 0.000 2.230 10 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 10 E C 1.357 177.872 176.600 -0.142 0.000 0.987 10 E CA 0.658 56.990 56.400 -0.113 0.000 0.841 10 E CB 0.114 29.746 29.700 -0.114 0.000 0.783 10 E HN 0.506 nan 8.360 nan 0.000 0.481 11 N N 0.513 119.092 118.700 -0.202 0.000 2.392 11 N HA -0.016 4.724 4.740 -0.001 0.000 0.177 11 N C 0.172 175.671 175.510 -0.018 0.000 1.066 11 N CA 0.016 52.964 53.050 -0.170 0.000 0.895 11 N CB 0.219 38.523 38.487 -0.304 0.000 0.988 11 N HN 0.077 nan 8.380 nan 0.000 0.457 12 R N 0.623 121.114 120.500 -0.015 0.000 2.582 12 R HA 0.309 4.649 4.340 -0.001 0.000 0.271 12 R C -0.794 175.576 176.300 0.117 0.000 1.078 12 R CA -0.397 55.722 56.100 0.032 0.000 1.127 12 R CB 0.156 30.420 30.300 -0.060 0.000 1.038 12 R HN 0.112 nan 8.270 nan 0.000 0.500 13 Y N -2.908 117.318 120.300 -0.123 0.000 2.750 13 Y HA 0.350 4.900 4.550 -0.001 0.000 0.335 13 Y C -1.563 174.257 175.900 -0.134 0.000 1.252 13 Y CA -1.461 56.563 58.100 -0.126 0.000 1.064 13 Y CB 0.668 39.040 38.460 -0.145 0.000 1.321 13 Y HN 0.578 nan 8.280 nan 0.000 0.451 14 T N 2.444 116.821 114.554 -0.294 0.000 2.739 14 T HA 0.337 4.686 4.350 -0.001 0.000 0.298 14 T C -0.056 174.336 174.700 -0.513 0.000 0.929 14 T CA -0.128 61.753 62.100 -0.365 0.000 1.014 14 T CB 0.247 69.033 68.868 -0.136 0.000 0.914 14 T HN 0.739 nan 8.240 nan 0.000 0.509 15 S N 2.735 117.983 115.700 -0.752 0.000 2.549 15 S HA 0.141 4.610 4.470 -0.001 0.000 0.283 15 S C 1.010 175.324 174.600 -0.476 0.000 1.320 15 S CA -0.434 57.372 58.200 -0.656 0.000 1.058 15 S CB 0.244 62.965 63.200 -0.799 0.000 0.882 15 S HN 0.485 nan 8.310 nan 0.000 0.498 16 K N 2.438 122.614 120.400 -0.372 0.000 2.387 16 K HA 0.299 4.619 4.320 -0.001 0.000 0.203 16 K C -0.428 176.157 176.600 -0.024 0.000 1.030 16 K CA -0.007 56.148 56.287 -0.219 0.000 1.099 16 K CB 0.333 32.599 32.500 -0.389 0.000 0.863 16 K HN 0.543 nan 8.250 nan 0.000 0.529 17 K N -0.015 120.273 120.400 -0.187 0.000 2.584 17 K HA 0.228 4.548 4.320 -0.001 0.000 0.260 17 K C -1.976 174.547 176.600 -0.128 0.000 0.949 17 K CA -0.348 55.950 56.287 0.018 0.000 0.888 17 K CB 0.562 33.099 32.500 0.060 0.000 1.330 17 K HN -0.178 nan 8.250 nan 0.000 0.432 18 Y N 1.011 121.417 120.300 0.177 0.000 2.453 18 Y HA 0.348 4.898 4.550 -0.001 0.000 0.326 18 Y C 0.188 176.193 175.900 0.176 0.000 1.186 18 Y CA -0.372 57.817 58.100 0.147 0.000 1.200 18 Y CB 1.370 39.882 38.460 0.087 0.000 1.247 18 Y HN 0.523 nan 8.280 nan 0.000 0.482 19 D N 3.567 124.114 120.400 0.244 0.000 2.347 19 D HA 0.172 4.811 4.640 -0.001 0.000 0.235 19 D C -1.874 174.507 176.300 0.136 0.000 1.149 19 D CA -2.366 51.681 54.000 0.079 0.000 0.850 19 D CB 1.458 42.242 40.800 -0.026 0.000 1.061 19 D HN 0.247 nan 8.370 nan 0.000 0.487 20 P HA -0.071 nan 4.420 nan 0.000 0.237 20 P C 0.797 178.125 177.300 0.048 0.000 1.178 20 P CA 0.423 63.575 63.100 0.086 0.000 0.766 20 P CB 0.199 31.946 31.700 0.078 0.000 0.876 21 S N -1.744 113.971 115.700 0.026 0.000 2.575 21 S HA 0.139 4.609 4.470 -0.001 0.000 0.215 21 S C 0.727 175.331 174.600 0.006 0.000 0.966 21 S CA -0.249 57.953 58.200 0.003 0.000 0.911 21 S CB -0.380 62.805 63.200 -0.025 0.000 0.780 21 S HN 0.075 nan 8.310 nan 0.000 0.514 22 K N 1.536 121.966 120.400 0.049 0.000 2.292 22 K HA 0.505 4.825 4.320 -0.001 0.000 0.257 22 K C -0.822 175.897 176.600 0.198 0.000 0.940 22 K CA -0.735 55.595 56.287 0.071 0.000 0.811 22 K CB 1.401 33.928 32.500 0.045 0.000 1.120 22 K HN 0.014 nan 8.250 nan 0.000 0.428 23 K N 1.466 121.968 120.400 0.170 0.000 2.267 23 K HA 0.375 4.695 4.320 -0.001 0.000 0.246 23 K C -0.318 176.473 176.600 0.319 0.000 0.954 23 K CA -0.994 55.422 56.287 0.215 0.000 0.824 23 K CB 2.269 34.840 32.500 0.120 0.000 1.167 23 K HN 0.238 nan 8.250 nan 0.000 0.431 24 V N 2.166 122.269 119.914 0.315 0.000 2.555 24 V HA 0.025 4.144 4.120 -0.001 0.000 0.286 24 V C 0.872 177.063 176.094 0.162 0.000 1.044 24 V CA -0.223 62.223 62.300 0.243 0.000 1.026 24 V CB 1.002 32.862 31.823 0.062 0.000 0.981 24 V HN 0.930 nan 8.190 nan 0.000 0.480 25 S N 4.969 120.739 115.700 0.118 0.000 2.584 25 S HA 0.094 4.564 4.470 -0.001 0.000 0.270 25 S C 0.846 175.462 174.600 0.027 0.000 1.346 25 S CA -0.368 57.872 58.200 0.066 0.000 1.018 25 S CB 0.903 64.131 63.200 0.047 0.000 0.899 25 S HN 0.662 nan 8.310 nan 0.000 0.542 26 Q N 0.721 120.535 119.800 0.024 0.000 2.167 26 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 26 Q C 2.013 178.002 176.000 -0.019 0.000 0.970 26 Q CA 1.437 57.241 55.803 0.001 0.000 0.855 26 Q CB -0.408 28.338 28.738 0.013 0.000 0.911 26 Q HN 0.953 nan 8.270 nan 0.000 0.438 27 E N 0.829 121.024 120.200 -0.009 0.000 2.072 27 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 27 E C 0.933 177.518 176.600 -0.025 0.000 0.985 27 E CA 1.051 57.443 56.400 -0.014 0.000 0.801 27 E CB 0.276 29.973 29.700 -0.005 0.000 0.750 27 E HN 0.225 nan 8.360 nan 0.000 0.452 28 D N 0.639 121.028 120.400 -0.019 0.000 2.144 28 D HA -0.143 4.497 4.640 -0.001 0.000 0.200 28 D C 1.998 178.252 176.300 -0.076 0.000 0.978 28 D CA 0.479 54.461 54.000 -0.030 0.000 0.833 28 D CB -0.261 40.538 40.800 -0.001 0.000 0.961 28 D HN 0.170 nan 8.370 nan 0.000 0.470 29 L N 0.773 121.932 121.223 -0.106 0.000 2.083 29 L HA -0.071 4.268 4.340 -0.001 0.000 0.209 29 L C 2.069 178.856 176.870 -0.139 0.000 1.083 29 L CA 1.618 56.351 54.840 -0.178 0.000 0.752 29 L CB -0.606 41.300 42.059 -0.254 0.000 0.899 29 L HN -0.029 nan 8.230 nan 0.000 0.433 30 A N -1.334 121.430 122.820 -0.094 0.000 1.933 30 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 30 A C 2.236 179.773 177.584 -0.079 0.000 1.175 30 A CA 1.847 53.838 52.037 -0.076 0.000 0.628 30 A CB -0.980 17.991 19.000 -0.049 0.000 0.814 30 A HN 0.299 nan 8.150 nan 0.000 0.444 31 V N -0.245 119.626 119.914 -0.072 0.000 2.307 31 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 31 V C 2.477 178.513 176.094 -0.096 0.000 1.045 31 V CA 1.875 64.133 62.300 -0.068 0.000 1.024 31 V CB -0.823 30.970 31.823 -0.050 0.000 0.651 31 V HN 0.604 nan 8.190 nan 0.000 0.449 32 L N -0.126 121.027 121.223 -0.117 0.000 2.012 32 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 32 L C 2.194 178.941 176.870 -0.205 0.000 1.073 32 L CA 1.979 56.727 54.840 -0.153 0.000 0.748 32 L CB -0.564 41.395 42.059 -0.166 0.000 0.891 32 L HN 0.212 nan 8.230 nan 0.000 0.431 33 L N -0.812 120.293 121.223 -0.197 0.000 2.093 33 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 33 L C 2.554 179.313 176.870 -0.185 0.000 1.085 33 L CA 1.325 56.032 54.840 -0.221 0.000 0.755 33 L CB -0.628 41.335 42.059 -0.161 0.000 0.904 33 L HN 0.334 nan 8.230 nan 0.000 0.435 34 E N 0.735 120.860 120.200 -0.126 0.000 2.106 34 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 34 E C 2.119 178.655 176.600 -0.106 0.000 0.984 34 E CA 1.350 57.697 56.400 -0.088 0.000 0.806 34 E CB -0.042 29.623 29.700 -0.059 0.000 0.750 34 E HN 0.345 nan 8.360 nan 0.000 0.458 35 A N 0.520 123.259 122.820 -0.135 0.000 1.902 35 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 35 A C 2.287 179.745 177.584 -0.210 0.000 1.181 35 A CA 1.377 53.329 52.037 -0.141 0.000 0.623 35 A CB -0.708 18.212 19.000 -0.133 0.000 0.818 35 A HN 0.345 nan 8.150 nan 0.000 0.443 36 L N -1.260 119.754 121.223 -0.348 0.000 2.017 36 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 36 L C 2.812 179.422 176.870 -0.434 0.000 1.073 36 L CA 1.759 56.221 54.840 -0.630 0.000 0.745 36 L CB -0.467 40.879 42.059 -1.188 0.000 0.894 36 L HN 0.445 nan 8.230 nan 0.000 0.432 37 R N 0.577 120.958 120.500 -0.198 0.000 2.127 37 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 37 R C 2.061 178.433 176.300 0.120 0.000 1.134 37 R CA 1.209 57.349 56.100 0.066 0.000 0.975 37 R CB -0.137 30.203 30.300 0.067 0.000 0.865 37 R HN 0.343 nan 8.270 nan 0.000 0.447 38 L N 1.056 122.295 121.223 0.026 0.000 2.599 38 L HA 0.075 4.414 4.340 -0.001 0.000 0.230 38 L C 0.370 177.287 176.870 0.079 0.000 1.141 38 L CA -0.251 54.622 54.840 0.054 0.000 0.877 38 L CB 0.100 42.163 42.059 0.006 0.000 1.009 38 L HN 0.021 nan 8.230 nan 0.000 0.447 39 S N 0.889 116.630 115.700 0.068 0.000 2.558 39 S HA 0.309 4.778 4.470 -0.001 0.000 0.288 39 S C 0.567 175.356 174.600 0.314 0.000 1.318 39 S CA -0.469 57.793 58.200 0.102 0.000 1.056 39 S CB 1.008 64.151 63.200 -0.095 0.000 0.853 39 S HN 0.311 nan 8.310 nan 0.000 0.505 40 A N 2.692 125.646 122.820 0.222 0.000 2.304 40 A HA 0.697 5.017 4.320 -0.001 0.000 0.271 40 A C 0.367 178.098 177.584 0.245 0.000 1.091 40 A CA -0.452 51.698 52.037 0.188 0.000 0.812 40 A CB 0.335 19.390 19.000 0.091 0.000 1.056 40 A HN 1.097 nan 8.150 nan 0.000 0.489 41 S N -0.210 115.538 115.700 0.079 0.000 2.565 41 S HA 0.540 5.010 4.470 -0.001 0.000 0.269 41 S C -0.326 174.189 174.600 -0.141 0.000 1.153 41 S CA -0.125 58.034 58.200 -0.068 0.000 0.835 41 S CB 0.902 63.890 63.200 -0.353 0.000 1.122 41 S HN 1.443 nan 8.310 nan 0.000 0.462 42 S N 1.560 117.143 115.700 -0.195 0.000 2.544 42 S HA 0.216 4.685 4.470 -0.001 0.000 0.290 42 S C 1.382 175.881 174.600 -0.167 0.000 1.276 42 S CA 0.240 58.357 58.200 -0.139 0.000 1.075 42 S CB -1.329 61.887 63.200 0.027 0.000 0.849 42 S HN 2.040 nan 8.310 nan 0.000 0.494 43 I N 1.604 122.040 120.570 -0.224 0.000 6.045 43 I HA -0.378 3.791 4.170 -0.001 0.000 0.133 43 I C 0.138 176.252 176.117 -0.006 0.000 1.812 43 I CA 1.199 62.389 61.300 -0.184 0.000 2.105 43 I CB -2.543 35.273 38.000 -0.306 0.000 3.414 43 I HN 0.818 nan 8.210 nan 0.000 0.192 44 N N 0.801 119.470 118.700 -0.052 0.000 2.714 44 N HA -0.226 4.514 4.740 -0.001 0.000 0.250 44 N C 1.120 176.618 175.510 -0.020 0.000 1.117 44 N CA 1.399 54.433 53.050 -0.026 0.000 0.719 44 N CB -1.161 37.340 38.487 0.024 0.000 1.081 44 N HN 1.028 nan 8.380 nan 0.000 0.557 45 S N -0.779 114.839 115.700 -0.138 0.000 2.399 45 S HA -0.182 4.288 4.470 -0.001 0.000 0.231 45 S C 0.705 175.109 174.600 -0.327 0.000 1.022 45 S CA 1.248 59.332 58.200 -0.194 0.000 0.983 45 S CB -0.284 62.523 63.200 -0.654 0.000 0.803 45 S HN 0.528 nan 8.310 nan 0.000 0.480 46 Q N 1.418 120.788 119.800 -0.717 0.000 2.431 46 Q HA -0.108 4.232 4.340 -0.001 0.000 0.344 46 Q C -2.258 173.090 176.000 -1.086 0.000 1.384 46 Q CA 0.476 55.458 55.803 -1.368 0.000 0.984 46 Q CB -1.572 26.792 28.738 -0.624 0.000 1.204 46 Q HN 0.597 nan 8.270 nan 0.000 0.392 47 P HA 0.023 nan 4.420 nan 0.000 0.220 47 P C -0.950 176.336 177.300 -0.023 0.000 1.778 47 P CA 0.328 63.274 63.100 -0.258 0.000 0.912 47 P CB -0.663 30.823 31.700 -0.358 0.000 1.861 48 W N -0.648 120.691 121.300 0.066 0.000 3.038 48 W HA 0.781 5.441 4.660 -0.001 0.000 0.347 48 W C -1.466 174.847 176.519 -0.343 0.000 1.219 48 W CA -1.848 55.433 57.345 -0.107 0.000 1.142 48 W CB 0.765 30.016 29.460 -0.349 0.000 1.484 48 W HN -0.193 nan 8.180 nan 0.000 0.586 49 K N 0.971 121.164 120.400 -0.346 0.000 2.550 49 K HA 0.561 4.881 4.320 -0.001 0.000 0.252 49 K C -2.219 173.912 176.600 -0.782 0.000 0.943 49 K CA -0.548 55.388 56.287 -0.585 0.000 0.806 49 K CB 1.387 33.428 32.500 -0.764 0.000 1.289 49 K HN 0.379 nan 8.250 nan 0.000 0.435 50 F N 5.082 124.870 119.950 -0.270 0.000 2.375 50 F HA 0.461 4.987 4.527 -0.001 0.000 0.361 50 F C 0.008 175.612 175.800 -0.328 0.000 1.117 50 F CA -0.711 57.035 58.000 -0.424 0.000 1.037 50 F CB 0.873 39.553 39.000 -0.534 0.000 1.192 50 F HN 0.213 nan 8.300 nan 0.000 0.452 51 I N 4.321 124.769 120.570 -0.202 0.000 2.312 51 I HA 0.308 4.478 4.170 -0.001 0.000 0.290 51 I C -0.592 175.415 176.117 -0.184 0.000 1.008 51 I CA -0.791 60.386 61.300 -0.205 0.000 1.226 51 I CB 1.134 38.956 38.000 -0.296 0.000 1.371 51 I HN 0.211 nan 8.210 nan 0.000 0.468 52 V N 7.277 127.120 119.914 -0.118 0.000 2.383 52 V HA 0.277 4.397 4.120 -0.001 0.000 0.275 52 V C 0.328 176.402 176.094 -0.032 0.000 1.036 52 V CA -0.544 61.715 62.300 -0.067 0.000 0.889 52 V CB 1.229 33.033 31.823 -0.032 0.000 0.985 52 V HN 0.409 nan 8.190 nan 0.000 0.459 53 I N 4.741 125.296 120.570 -0.026 0.000 2.281 53 I HA 0.305 4.475 4.170 -0.001 0.000 0.293 53 I C 0.953 177.070 176.117 0.001 0.000 1.085 53 I CA 0.494 61.792 61.300 -0.004 0.000 1.257 53 I CB 0.667 38.664 38.000 -0.006 0.000 1.430 53 I HN 0.848 nan 8.210 nan 0.000 0.489 54 E N 4.081 124.277 120.200 -0.007 0.000 2.288 54 E HA 0.017 4.366 4.350 -0.001 0.000 0.200 54 E C 0.831 177.359 176.600 -0.121 0.000 0.880 54 E CA 0.052 56.386 56.400 -0.111 0.000 0.971 54 E CB 0.570 30.280 29.700 0.017 0.000 0.954 54 E HN 0.611 nan 8.360 nan 0.000 0.489 55 S N 0.675 116.351 115.700 -0.040 0.000 2.584 55 S HA 0.028 4.498 4.470 -0.001 0.000 0.270 55 S C 0.541 175.126 174.600 -0.024 0.000 1.346 55 S CA -0.148 58.035 58.200 -0.029 0.000 1.018 55 S CB 1.027 64.227 63.200 -0.001 0.000 0.899 55 S HN 0.090 nan 8.310 nan 0.000 0.542 56 D N 1.562 121.946 120.400 -0.025 0.000 2.144 56 D HA -0.006 4.633 4.640 -0.001 0.000 0.199 56 D C 2.183 178.481 176.300 -0.003 0.000 0.984 56 D CA 1.753 55.740 54.000 -0.021 0.000 0.834 56 D CB -0.755 40.030 40.800 -0.025 0.000 0.955 56 D HN 0.707 nan 8.370 nan 0.000 0.465 57 A N 0.774 123.596 122.820 0.003 0.000 1.902 57 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 57 A C 2.283 179.890 177.584 0.037 0.000 1.181 57 A CA 2.154 54.197 52.037 0.011 0.000 0.623 57 A CB -0.762 18.244 19.000 0.009 0.000 0.818 57 A HN 0.234 nan 8.150 nan 0.000 0.443 58 A N -0.587 122.271 122.820 0.063 0.000 1.930 58 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 58 A C 2.065 179.742 177.584 0.154 0.000 1.175 58 A CA 1.608 53.727 52.037 0.137 0.000 0.627 58 A CB -0.298 18.782 19.000 0.134 0.000 0.815 58 A HN 0.344 nan 8.150 nan 0.000 0.443 59 K N -0.467 119.984 120.400 0.086 0.000 2.097 59 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 59 K C 2.145 178.820 176.600 0.125 0.000 1.050 59 K CA 1.646 57.988 56.287 0.092 0.000 0.938 59 K CB -0.285 32.232 32.500 0.028 0.000 0.718 59 K HN 0.583 nan 8.250 nan 0.000 0.442 60 Q N 1.423 121.267 119.800 0.074 0.000 2.084 60 Q HA -0.089 4.251 4.340 -0.001 0.000 0.202 60 Q C 1.950 178.020 176.000 0.116 0.000 0.978 60 Q CA 1.561 57.402 55.803 0.063 0.000 0.844 60 Q CB -0.012 28.729 28.738 0.004 0.000 0.898 60 Q HN 0.197 nan 8.270 nan 0.000 0.426 61 R N -0.874 119.671 120.500 0.075 0.000 2.081 61 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 61 R C 2.215 178.579 176.300 0.107 0.000 1.131 61 R CA 1.639 57.730 56.100 -0.015 0.000 0.960 61 R CB -0.349 29.826 30.300 -0.207 0.000 0.856 61 R HN 0.313 nan 8.270 nan 0.000 0.436 62 M N -0.311 119.470 119.600 0.301 0.000 2.132 62 M HA -0.146 4.334 4.480 -0.001 0.000 0.263 62 M C 1.958 178.475 176.300 0.363 0.000 1.065 62 M CA 1.831 57.354 55.300 0.372 0.000 1.122 62 M CB -0.358 32.443 32.600 0.334 0.000 1.365 62 M HN 0.174 nan 8.290 nan 0.000 0.411 63 H N -0.223 118.988 119.070 0.235 0.000 2.352 63 H HA -0.145 4.410 4.556 -0.001 0.000 0.299 63 H C 1.246 176.733 175.328 0.264 0.000 1.097 63 H CA 2.396 58.593 56.048 0.249 0.000 1.311 63 H CB -0.124 29.708 29.762 0.117 0.000 1.377 63 H HN 0.400 nan 8.280 nan 0.000 0.504 64 D N -0.546 120.017 120.400 0.272 0.000 2.310 64 D HA -0.122 4.518 4.640 -0.001 0.000 0.212 64 D C 2.135 178.467 176.300 0.053 0.000 0.965 64 D CA 1.158 55.247 54.000 0.149 0.000 0.879 64 D CB -0.361 40.496 40.800 0.095 0.000 0.921 64 D HN 0.551 nan 8.370 nan 0.000 0.510 65 S N -0.548 115.158 115.700 0.010 0.000 2.603 65 S HA -0.076 4.394 4.470 -0.001 0.000 0.229 65 S C 1.150 175.552 174.600 -0.329 0.000 0.972 65 S CA 0.119 58.223 58.200 -0.160 0.000 0.935 65 S CB -0.565 62.516 63.200 -0.198 0.000 0.769 65 S HN 0.114 nan 8.310 nan 0.000 0.536 66 F N 1.030 120.957 119.950 -0.037 0.000 2.639 66 F HA 0.590 5.117 4.527 -0.001 0.000 0.300 66 F C 2.068 177.836 175.800 -0.053 0.000 1.109 66 F CA -0.282 57.688 58.000 -0.050 0.000 1.335 66 F CB -0.216 38.715 39.000 -0.115 0.000 1.014 66 F HN 0.263 nan 8.300 nan 0.000 0.537 67 A N 0.441 123.303 122.820 0.071 0.000 1.972 67 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 67 A C 2.045 179.653 177.584 0.040 0.000 1.169 67 A CA 1.959 54.026 52.037 0.051 0.000 0.635 67 A CB -0.303 18.715 19.000 0.032 0.000 0.810 67 A HN 0.326 nan 8.150 nan 0.000 0.446 68 N N -1.240 117.474 118.700 0.023 0.000 2.454 68 N HA 0.203 4.943 4.740 -0.001 0.000 0.177 68 N C 0.563 176.070 175.510 -0.004 0.000 1.049 68 N CA 1.151 54.205 53.050 0.007 0.000 0.887 68 N CB 0.136 38.617 38.487 -0.011 0.000 1.095 68 N HN 0.769 nan 8.380 nan 0.000 0.446 69 M N -2.745 116.856 119.600 0.002 0.000 2.721 69 M HA 0.397 4.877 4.480 -0.001 0.000 0.271 69 M C -1.189 175.180 176.300 0.116 0.000 1.259 69 M CA -0.556 54.703 55.300 -0.068 0.000 0.835 69 M CB 2.201 34.617 32.600 -0.307 0.000 1.689 69 M HN -0.090 nan 8.290 nan 0.000 0.470 70 H N 0.135 119.381 119.070 0.294 0.000 2.770 70 H HA -0.117 4.439 4.556 -0.001 0.000 0.309 70 H C 0.263 175.794 175.328 0.338 0.000 1.206 70 H CA 1.134 57.443 56.048 0.435 0.000 1.147 70 H CB -1.582 28.414 29.762 0.390 0.000 1.422 70 H HN 0.822 nan 8.280 nan 0.000 0.420 71 Q N -0.497 119.508 119.800 0.343 0.000 2.364 71 Q HA -0.105 4.234 4.340 -0.001 0.000 0.209 71 Q C 2.082 178.096 176.000 0.024 0.000 0.977 71 Q CA 1.513 57.391 55.803 0.126 0.000 0.885 71 Q CB -0.288 28.511 28.738 0.101 0.000 0.941 71 Q HN 0.717 nan 8.270 nan 0.000 0.464 72 F N 0.246 120.188 119.950 -0.013 0.000 2.365 72 F HA 0.006 4.532 4.527 -0.000 0.000 0.300 72 F C 1.322 177.017 175.800 -0.176 0.000 1.090 72 F CA 0.627 58.594 58.000 -0.055 0.000 1.408 72 F CB -0.426 38.593 39.000 0.032 0.000 1.060 72 F HN -0.071 nan 8.300 nan 0.000 0.534 73 N N 0.524 118.674 118.700 -0.916 0.000 2.373 73 N HA -0.069 4.670 4.740 -0.001 0.000 0.181 73 N C 1.798 176.694 175.510 -1.023 0.000 1.082 73 N CA 0.551 53.060 53.050 -0.902 0.000 0.885 73 N CB -0.311 37.735 38.487 -0.735 0.000 0.977 73 N HN 0.567 nan 8.380 nan 0.000 0.462 74 Q N 0.991 120.121 119.800 -1.116 0.000 2.096 74 Q HA -0.063 4.276 4.340 -0.001 0.000 0.204 74 Q C -0.948 174.710 176.000 -0.570 0.000 0.982 74 Q CA 1.404 56.535 55.803 -1.119 0.000 0.850 74 Q CB -0.493 27.770 28.738 -0.791 0.000 0.901 74 Q HN 0.206 nan 8.270 nan 0.000 0.422 75 P HA -0.165 nan 4.420 nan 0.000 0.219 75 P C 0.424 177.656 177.300 -0.113 0.000 1.146 75 P CA 1.175 64.144 63.100 -0.218 0.000 0.808 75 P CB -0.094 31.483 31.700 -0.206 0.000 0.779 76 H N -1.105 117.925 119.070 -0.068 0.000 2.457 76 H HA -0.026 4.530 4.556 -0.001 0.000 0.294 76 H C 1.943 177.204 175.328 -0.112 0.000 1.064 76 H CA 0.684 56.719 56.048 -0.021 0.000 1.330 76 H CB -0.789 28.964 29.762 -0.014 0.000 1.395 76 H HN 0.104 nan 8.280 nan 0.000 0.541 77 I N 1.308 121.880 120.570 0.003 0.000 2.118 77 I HA -0.267 3.902 4.170 -0.001 0.000 0.241 77 I C 2.091 178.227 176.117 0.031 0.000 1.070 77 I CA 1.418 62.739 61.300 0.035 0.000 1.327 77 I CB -0.809 37.263 38.000 0.120 0.000 1.034 77 I HN 0.185 nan 8.210 nan 0.000 0.405 78 K N 0.421 120.860 120.400 0.065 0.000 2.228 78 K HA 0.074 4.394 4.320 -0.001 0.000 0.202 78 K C 2.166 178.775 176.600 0.015 0.000 1.051 78 K CA 1.027 57.332 56.287 0.030 0.000 0.960 78 K CB -0.016 32.496 32.500 0.020 0.000 0.743 78 K HN 0.280 nan 8.250 nan 0.000 0.458 79 A N 1.611 124.458 122.820 0.045 0.000 1.930 79 A HA -0.080 4.240 4.320 -0.001 0.000 0.215 79 A C 1.667 179.267 177.584 0.027 0.000 1.176 79 A CA 0.819 52.909 52.037 0.087 0.000 0.632 79 A CB -0.799 18.324 19.000 0.204 0.000 0.819 79 A HN 0.554 nan 8.150 nan 0.000 0.445 80 C N -2.334 116.858 119.300 -0.180 0.000 2.640 80 C HA 0.609 5.069 4.460 -0.001 0.000 0.330 80 C C 2.150 177.026 174.990 -0.190 0.000 1.416 80 C CA 0.187 58.941 59.018 -0.440 0.000 2.396 80 C CB 0.670 27.837 27.740 -0.955 0.000 2.330 80 C HN 0.455 nan 8.230 nan 0.000 0.704 81 S N -0.439 115.176 115.700 -0.142 0.000 2.341 81 S HA 0.115 4.584 4.470 -0.001 0.000 0.216 81 S C 0.303 174.806 174.600 -0.163 0.000 1.034 81 S CA 0.905 59.085 58.200 -0.035 0.000 0.964 81 S CB -0.450 62.850 63.200 0.166 0.000 0.882 81 S HN 0.922 nan 8.310 nan 0.000 0.469 82 H N -1.369 117.628 119.070 -0.122 0.000 2.961 82 H HA 0.647 5.203 4.556 -0.001 0.000 0.371 82 H C -1.389 173.869 175.328 -0.116 0.000 1.190 82 H CA -0.584 55.406 56.048 -0.097 0.000 1.138 82 H CB 1.868 31.579 29.762 -0.084 0.000 1.816 82 H HN 0.057 nan 8.280 nan 0.000 0.551 83 V N 3.064 123.002 119.914 0.039 0.000 2.540 83 V HA 0.420 4.540 4.120 -0.001 0.000 0.302 83 V C -0.299 175.784 176.094 -0.017 0.000 1.035 83 V CA -0.602 61.697 62.300 -0.001 0.000 0.873 83 V CB 1.648 33.475 31.823 0.007 0.000 0.992 83 V HN 0.552 nan 8.190 nan 0.000 0.428 84 I N 5.189 125.747 120.570 -0.020 0.000 2.406 84 I HA 0.452 4.622 4.170 -0.001 0.000 0.290 84 I C -0.652 175.435 176.117 -0.051 0.000 0.999 84 I CA -0.507 60.739 61.300 -0.089 0.000 1.124 84 I CB 1.775 39.681 38.000 -0.156 0.000 1.289 84 I HN 0.330 nan 8.210 nan 0.000 0.441 85 L N 5.920 127.055 121.223 -0.145 0.000 2.275 85 L HA 0.410 4.749 4.340 -0.001 0.000 0.288 85 L C -0.892 175.913 176.870 -0.109 0.000 1.046 85 L CA -0.417 54.372 54.840 -0.085 0.000 0.805 85 L CB 0.668 42.602 42.059 -0.209 0.000 1.193 85 L HN 0.416 nan 8.230 nan 0.000 0.426 86 F N 2.540 122.477 119.950 -0.022 0.000 2.335 86 F HA 0.456 4.983 4.527 -0.000 0.000 0.365 86 F C 0.702 176.511 175.800 0.014 0.000 1.122 86 F CA -0.389 57.630 58.000 0.032 0.000 1.151 86 F CB 1.035 40.039 39.000 0.007 0.000 1.282 86 F HN 0.452 nan 8.300 nan 0.000 0.513 87 A N 4.604 127.449 122.820 0.041 0.000 2.305 87 A HA 0.600 4.920 4.320 -0.001 0.000 0.322 87 A C -0.403 177.346 177.584 0.275 0.000 1.187 87 A CA -0.776 51.328 52.037 0.112 0.000 0.825 87 A CB 0.564 19.535 19.000 -0.048 0.000 1.164 87 A HN 0.704 nan 8.150 nan 0.000 0.498 88 N N 2.217 121.135 118.700 0.364 0.000 2.314 88 N HA 0.278 5.017 4.740 -0.001 0.000 0.304 88 N C -0.913 174.758 175.510 0.269 0.000 1.073 88 N CA -0.703 52.554 53.050 0.344 0.000 0.822 88 N CB 1.857 40.509 38.487 0.275 0.000 1.280 88 N HN 0.572 nan 8.380 nan 0.000 0.489 89 K N 1.704 122.148 120.400 0.072 0.000 2.401 89 K HA 0.115 4.435 4.320 -0.001 0.000 0.278 89 K C 1.227 177.796 176.600 -0.051 0.000 1.018 89 K CA -0.305 55.795 56.287 -0.312 0.000 0.981 89 K CB 0.765 33.092 32.500 -0.289 0.000 0.933 89 K HN 0.543 nan 8.250 nan 0.000 0.477 90 L N 1.822 122.993 121.223 -0.086 0.000 2.005 90 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 90 L C 0.958 177.912 176.870 0.141 0.000 1.072 90 L CA 1.002 55.872 54.840 0.050 0.000 0.744 90 L CB -0.232 41.846 42.059 0.031 0.000 0.895 90 L HN 0.665 nan 8.230 nan 0.000 0.433 91 S N -2.324 113.459 115.700 0.138 0.000 2.557 91 S HA 0.379 4.849 4.470 -0.001 0.000 0.291 91 S C -1.244 173.490 174.600 0.223 0.000 1.116 91 S CA -0.659 57.735 58.200 0.324 0.000 0.992 91 S CB 1.502 64.851 63.200 0.248 0.000 1.028 91 S HN 0.104 nan 8.310 nan 0.000 0.484 92 Y N 3.519 123.824 120.300 0.008 0.000 2.342 92 Y HA 0.527 5.076 4.550 -0.001 0.000 0.338 92 Y C 0.665 176.565 175.900 0.000 0.000 0.965 92 Y CA 0.071 58.125 58.100 -0.077 0.000 1.159 92 Y CB 1.379 39.777 38.460 -0.103 0.000 1.157 92 Y HN 1.038 nan 8.280 nan 0.000 0.486 93 T N 1.645 116.157 114.554 -0.070 0.000 2.870 93 T HA 0.316 4.666 4.350 -0.001 0.000 0.277 93 T C 1.115 175.899 174.700 0.139 0.000 1.000 93 T CA -0.796 61.385 62.100 0.134 0.000 0.982 93 T CB 1.514 70.394 68.868 0.021 0.000 1.249 93 T HN 0.731 nan 8.240 nan 0.000 0.589 94 R N 0.148 120.590 120.500 -0.096 0.000 2.092 94 R HA -0.098 4.242 4.340 -0.001 0.000 0.231 94 R C 1.407 177.720 176.300 0.021 0.000 1.119 94 R CA 1.784 57.722 56.100 -0.270 0.000 0.970 94 R CB -0.589 29.490 30.300 -0.368 0.000 0.864 94 R HN 0.708 nan 8.270 nan 0.000 0.440 95 D N 0.817 121.200 120.400 -0.029 0.000 2.144 95 D HA -0.163 4.477 4.640 -0.001 0.000 0.199 95 D C 1.194 177.475 176.300 -0.032 0.000 0.984 95 D CA 1.166 55.158 54.000 -0.013 0.000 0.834 95 D CB -0.177 40.603 40.800 -0.034 0.000 0.955 95 D HN 0.344 nan 8.370 nan 0.000 0.465 96 D N 0.131 120.453 120.400 -0.130 0.000 2.097 96 D HA -0.160 4.480 4.640 -0.001 0.000 0.195 96 D C 1.942 178.179 176.300 -0.105 0.000 0.989 96 D CA 0.707 54.545 54.000 -0.270 0.000 0.827 96 D CB -0.399 39.922 40.800 -0.798 0.000 0.966 96 D HN 0.214 nan 8.370 nan 0.000 0.456 97 Y N 1.608 121.844 120.300 -0.107 0.000 2.421 97 Y HA -0.148 4.401 4.550 -0.000 0.000 0.292 97 Y C 1.828 177.680 175.900 -0.080 0.000 1.136 97 Y CA 0.973 59.134 58.100 0.101 0.000 1.255 97 Y CB -0.300 38.387 38.460 0.377 0.000 0.991 97 Y HN -0.083 nan 8.280 nan 0.000 0.552 98 D N -0.926 119.475 120.400 0.002 0.000 2.117 98 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 98 D C 2.080 178.316 176.300 -0.107 0.000 0.987 98 D CA 1.486 55.479 54.000 -0.012 0.000 0.829 98 D CB -0.101 40.779 40.800 0.132 0.000 0.961 98 D HN 0.162 nan 8.370 nan 0.000 0.460 99 V N -0.206 119.665 119.914 -0.072 0.000 2.407 99 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 99 V C 2.511 178.546 176.094 -0.097 0.000 1.055 99 V CA 1.175 63.440 62.300 -0.058 0.000 1.049 99 V CB -0.269 31.541 31.823 -0.021 0.000 0.662 99 V HN 0.179 nan 8.190 nan 0.000 0.455 100 V N -0.302 119.516 119.914 -0.161 0.000 2.283 100 V HA -0.196 3.924 4.120 -0.001 0.000 0.243 100 V C 2.255 178.170 176.094 -0.299 0.000 1.039 100 V CA 1.836 64.014 62.300 -0.203 0.000 1.016 100 V CB -0.434 31.261 31.823 -0.213 0.000 0.650 100 V HN 0.430 nan 8.190 nan 0.000 0.449 101 L N -0.259 120.665 121.223 -0.497 0.000 2.141 101 L HA -0.124 4.216 4.340 -0.001 0.000 0.209 101 L C 2.561 179.307 176.870 -0.207 0.000 1.094 101 L CA 1.358 55.945 54.840 -0.421 0.000 0.763 101 L CB -0.580 41.110 42.059 -0.616 0.000 0.908 101 L HN 0.303 nan 8.230 nan 0.000 0.437 102 S N -0.245 115.363 115.700 -0.154 0.000 2.383 102 S HA -0.162 4.307 4.470 -0.001 0.000 0.227 102 S C 1.952 176.515 174.600 -0.061 0.000 1.026 102 S CA 1.145 59.299 58.200 -0.076 0.000 0.981 102 S CB -0.088 63.084 63.200 -0.047 0.000 0.818 102 S HN 0.205 nan 8.310 nan 0.000 0.472 103 K N 2.335 122.695 120.400 -0.067 0.000 2.148 103 K HA 0.189 4.508 4.320 -0.001 0.000 0.204 103 K C 1.854 178.428 176.600 -0.043 0.000 1.050 103 K CA 1.144 57.406 56.287 -0.042 0.000 0.942 103 K CB -0.657 31.826 32.500 -0.030 0.000 0.724 103 K HN 0.227 nan 8.250 nan 0.000 0.446 104 A N -0.015 122.763 122.820 -0.070 0.000 1.930 104 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 104 A C 2.222 179.780 177.584 -0.043 0.000 1.175 104 A CA 1.730 53.731 52.037 -0.061 0.000 0.627 104 A CB -0.617 18.327 19.000 -0.093 0.000 0.815 104 A HN 0.102 nan 8.150 nan 0.000 0.443 105 V N -0.196 119.691 119.914 -0.046 0.000 2.379 105 V HA -0.182 3.938 4.120 -0.001 0.000 0.245 105 V C 3.012 179.095 176.094 -0.018 0.000 1.044 105 V CA 1.725 64.008 62.300 -0.028 0.000 1.036 105 V CB -1.259 30.550 31.823 -0.024 0.000 0.664 105 V HN 0.581 nan 8.190 nan 0.000 0.453 106 A N -0.120 122.689 122.820 -0.019 0.000 1.972 106 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 106 A C 1.813 179.392 177.584 -0.008 0.000 1.169 106 A CA 1.941 53.971 52.037 -0.011 0.000 0.635 106 A CB -0.503 18.491 19.000 -0.011 0.000 0.810 106 A HN 0.535 nan 8.150 nan 0.000 0.446 107 D N -1.284 119.109 120.400 -0.010 0.000 2.349 107 D HA 0.112 4.752 4.640 -0.001 0.000 0.224 107 D C 0.228 176.525 176.300 -0.005 0.000 1.029 107 D CA 0.431 54.427 54.000 -0.006 0.000 0.879 107 D CB 0.151 40.948 40.800 -0.005 0.000 0.906 107 D HN 0.231 nan 8.370 nan 0.000 0.528 108 K N -1.052 119.344 120.400 -0.007 0.000 3.341 108 K HA -0.236 4.083 4.320 -0.001 0.000 0.305 108 K C 1.132 177.730 176.600 -0.005 0.000 1.270 108 K CA 0.612 56.896 56.287 -0.005 0.000 0.897 108 K CB -1.667 30.832 32.500 -0.002 0.000 1.264 108 K HN 0.200 nan 8.250 nan 0.000 0.468 109 R N 0.755 121.250 120.500 -0.008 0.000 2.093 109 R HA 0.106 4.446 4.340 -0.001 0.000 0.224 109 R C 1.045 177.340 176.300 -0.007 0.000 1.101 109 R CA 1.519 57.614 56.100 -0.007 0.000 0.979 109 R CB 0.167 30.460 30.300 -0.011 0.000 0.877 109 R HN 0.503 nan 8.270 nan 0.000 0.441 110 I N -2.923 117.639 120.570 -0.012 0.000 3.095 110 I HA 0.431 4.601 4.170 -0.001 0.000 0.310 110 I C -0.574 175.539 176.117 -0.007 0.000 1.196 110 I CA -1.191 60.103 61.300 -0.009 0.000 0.985 110 I CB 2.282 40.273 38.000 -0.015 0.000 1.250 110 I HN -0.108 nan 8.210 nan 0.000 0.446 111 T N -1.373 113.181 114.554 0.000 0.000 2.912 111 T HA 0.335 4.685 4.350 -0.001 0.000 0.280 111 T C 0.724 175.427 174.700 0.006 0.000 0.989 111 T CA -0.079 62.023 62.100 0.003 0.000 0.995 111 T CB 1.882 70.755 68.868 0.008 0.000 1.077 111 T HN 0.838 nan 8.240 nan 0.000 0.531 112 E N 0.547 120.751 120.200 0.008 0.000 2.085 112 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 112 E C 1.751 178.365 176.600 0.024 0.000 0.994 112 E CA 1.691 58.099 56.400 0.013 0.000 0.801 112 E CB -0.364 29.342 29.700 0.011 0.000 0.743 112 E HN 0.793 nan 8.360 nan 0.000 0.453 113 E N 0.004 120.217 120.200 0.022 0.000 2.152 113 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 113 E C 1.934 178.557 176.600 0.037 0.000 0.983 113 E CA 0.964 57.380 56.400 0.028 0.000 0.818 113 E CB -0.227 29.486 29.700 0.021 0.000 0.758 113 E HN 0.340 nan 8.360 nan 0.000 0.467 114 Q N 0.716 120.535 119.800 0.032 0.000 2.297 114 Q HA -0.123 4.217 4.340 -0.001 0.000 0.204 114 Q C 1.978 178.006 176.000 0.047 0.000 0.962 114 Q CA 0.985 56.809 55.803 0.036 0.000 0.879 114 Q CB 0.065 28.817 28.738 0.024 0.000 0.947 114 Q HN 0.146 nan 8.270 nan 0.000 0.462 115 K N 0.540 120.965 120.400 0.042 0.000 2.044 115 K HA -0.213 4.107 4.320 -0.001 0.000 0.210 115 K C 1.608 178.295 176.600 0.144 0.000 1.049 115 K CA 1.772 58.087 56.287 0.046 0.000 0.927 115 K CB 0.018 32.540 32.500 0.037 0.000 0.713 115 K HN 0.243 nan 8.250 nan 0.000 0.443 116 E N 0.202 120.500 120.200 0.164 0.000 2.204 116 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 116 E C 1.894 178.622 176.600 0.212 0.000 0.989 116 E CA 1.136 57.667 56.400 0.218 0.000 0.824 116 E CB -0.224 29.539 29.700 0.106 0.000 0.756 116 E HN 0.460 nan 8.360 nan 0.000 0.477 117 A N 1.826 124.733 122.820 0.146 0.000 1.930 117 A HA 0.229 4.549 4.320 -0.001 0.000 0.215 117 A C 2.436 180.114 177.584 0.158 0.000 1.176 117 A CA 1.245 53.359 52.037 0.130 0.000 0.632 117 A CB -0.399 18.653 19.000 0.086 0.000 0.819 117 A HN 0.288 nan 8.150 nan 0.000 0.445 118 A N -1.702 121.199 122.820 0.136 0.000 2.121 118 A HA 0.046 4.366 4.320 -0.001 0.000 0.218 118 A C 1.677 179.375 177.584 0.189 0.000 1.154 118 A CA 0.917 53.022 52.037 0.114 0.000 0.679 118 A CB -0.705 18.309 19.000 0.024 0.000 0.795 118 A HN 0.440 nan 8.150 nan 0.000 0.458 119 F N 0.107 120.164 119.950 0.178 0.000 2.604 119 F HA 0.082 4.609 4.527 -0.001 0.000 0.298 119 F C 2.303 178.266 175.800 0.272 0.000 1.131 119 F CA 0.304 58.462 58.000 0.264 0.000 1.457 119 F CB -0.074 39.003 39.000 0.129 0.000 1.095 119 F HN 0.268 nan 8.300 nan 0.000 0.574 120 A N -0.884 122.161 122.820 0.375 0.000 2.239 120 A HA -0.060 4.260 4.320 -0.001 0.000 0.209 120 A C 2.103 179.850 177.584 0.272 0.000 1.171 120 A CA 1.209 53.415 52.037 0.281 0.000 0.768 120 A CB -0.956 18.158 19.000 0.191 0.000 0.790 120 A HN 0.333 nan 8.150 nan 0.000 0.478 121 S N -2.056 113.818 115.700 0.289 0.000 2.558 121 S HA 0.050 4.519 4.470 -0.001 0.000 0.217 121 S C 1.342 176.049 174.600 0.178 0.000 0.975 121 S CA 0.153 58.487 58.200 0.223 0.000 0.912 121 S CB -0.671 62.599 63.200 0.117 0.000 0.776 121 S HN 0.374 nan 8.310 nan 0.000 0.526 122 F N 2.982 122.957 119.950 0.042 0.000 2.494 122 F HA 0.110 4.637 4.527 -0.001 0.000 0.298 122 F C 1.951 177.753 175.800 0.003 0.000 1.106 122 F CA 0.616 58.591 58.000 -0.042 0.000 1.452 122 F CB -0.272 38.812 39.000 0.140 0.000 1.085 122 F HN 0.145 nan 8.300 nan 0.000 0.569 123 K N -0.728 119.743 120.400 0.118 0.000 2.113 123 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 123 K C 1.845 178.308 176.600 -0.229 0.000 1.047 123 K CA 1.816 58.083 56.287 -0.034 0.000 0.928 123 K CB -0.544 31.921 32.500 -0.058 0.000 0.716 123 K HN 0.226 nan 8.250 nan 0.000 0.446 124 F N 0.676 120.423 119.950 -0.337 0.000 2.134 124 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 124 F C 2.325 177.626 175.800 -0.833 0.000 1.097 124 F CA 0.968 58.682 58.000 -0.476 0.000 1.264 124 F CB -0.681 38.094 39.000 -0.375 0.000 1.001 124 F HN -0.220 nan 8.300 nan 0.000 0.479 125 V N 0.062 119.473 119.914 -0.839 0.000 2.270 125 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 125 V C 2.097 177.844 176.094 -0.578 0.000 1.043 125 V CA 2.105 63.731 62.300 -1.123 0.000 1.014 125 V CB -0.737 30.163 31.823 -1.538 0.000 0.645 125 V HN 0.310 nan 8.190 nan 0.000 0.447 126 E N 0.068 120.047 120.200 -0.369 0.000 2.160 126 E HA -0.267 4.083 4.350 -0.001 0.000 0.195 126 E C 2.083 178.592 176.600 -0.153 0.000 0.991 126 E CA 1.281 57.622 56.400 -0.098 0.000 0.810 126 E CB -0.290 29.400 29.700 -0.018 0.000 0.742 126 E HN 0.415 nan 8.360 nan 0.000 0.466 127 L N 1.213 122.274 121.223 -0.271 0.000 2.265 127 L HA -0.097 4.243 4.340 -0.001 0.000 0.215 127 L C 1.045 177.751 176.870 -0.272 0.000 1.117 127 L CA 1.355 56.026 54.840 -0.280 0.000 0.782 127 L CB 0.073 41.901 42.059 -0.385 0.000 0.914 127 L HN 0.040 nan 8.230 nan 0.000 0.441 128 N N -1.653 116.846 118.700 -0.335 0.000 2.275 128 N HA 0.069 4.809 4.740 -0.001 0.000 0.236 128 N C -0.469 174.958 175.510 -0.139 0.000 1.154 128 N CA -0.029 52.862 53.050 -0.265 0.000 0.866 128 N CB 0.154 38.324 38.487 -0.529 0.000 1.093 128 N HN 0.214 nan 8.380 nan 0.000 0.515 129 C N 1.508 120.707 119.300 -0.169 0.000 2.576 129 C HA 0.197 4.657 4.460 -0.001 0.000 0.401 129 C C 0.701 175.537 174.990 -0.257 0.000 1.314 129 C CA -0.490 58.311 59.018 -0.360 0.000 1.855 129 C CB -0.406 27.245 27.740 -0.149 0.000 2.537 129 C HN 0.347 nan 8.230 nan 0.000 0.578 130 D N 2.661 122.882 120.400 -0.299 0.000 2.371 130 D HA 0.032 4.672 4.640 -0.001 0.000 0.242 130 D C 1.263 177.495 176.300 -0.114 0.000 1.218 130 D CA 0.110 54.015 54.000 -0.158 0.000 0.945 130 D CB 0.653 41.375 40.800 -0.130 0.000 1.137 130 D HN 0.801 nan 8.370 nan 0.000 0.464 131 E N 0.519 120.677 120.200 -0.072 0.000 2.482 131 E HA -0.121 4.229 4.350 -0.001 0.000 0.196 131 E C 0.013 176.589 176.600 -0.041 0.000 1.047 131 E CA 0.628 56.998 56.400 -0.050 0.000 0.869 131 E CB -0.009 29.670 29.700 -0.036 0.000 0.836 131 E HN 0.225 nan 8.360 nan 0.000 0.520 132 N N 0.634 119.305 118.700 -0.049 0.000 2.203 132 N HA 0.104 4.843 4.740 -0.001 0.000 0.207 132 N C 0.855 176.340 175.510 -0.041 0.000 1.130 132 N CA 0.710 53.741 53.050 -0.032 0.000 0.861 132 N CB 1.090 39.565 38.487 -0.020 0.000 1.005 132 N HN 0.368 nan 8.380 nan 0.000 0.507 133 G N 1.085 109.838 108.800 -0.079 0.000 2.179 133 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.257 133 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.257 133 G C -0.211 174.607 174.900 -0.137 0.000 1.010 133 G CA 0.183 45.228 45.100 -0.092 0.000 0.736 133 G HN 0.400 nan 8.290 nan 0.000 0.513 134 E N -0.886 119.203 120.200 -0.184 0.000 2.202 134 E HA 0.510 4.859 4.350 -0.001 0.000 0.272 134 E C 0.164 176.606 176.600 -0.264 0.000 0.951 134 E CA -0.926 55.408 56.400 -0.111 0.000 0.813 134 E CB 0.825 30.522 29.700 -0.005 0.000 1.151 134 E HN 0.478 nan 8.360 nan 0.000 0.398 135 H N 1.954 121.091 119.070 0.111 0.000 2.581 135 H HA 0.050 4.606 4.556 -0.000 0.000 0.275 135 H C 1.068 176.519 175.328 0.204 0.000 1.126 135 H CA 0.062 56.210 56.048 0.166 0.000 1.097 135 H CB 0.507 30.418 29.762 0.248 0.000 1.626 135 H HN 0.508 nan 8.280 nan 0.000 0.565 136 K N 0.765 121.290 120.400 0.209 0.000 2.211 136 K HA -0.041 4.278 4.320 -0.001 0.000 0.204 136 K C 1.919 178.604 176.600 0.141 0.000 1.047 136 K CA 1.279 57.669 56.287 0.171 0.000 0.935 136 K CB -0.015 32.568 32.500 0.137 0.000 0.728 136 K HN 0.071 nan 8.250 nan 0.000 0.452 137 A N 0.271 123.170 122.820 0.131 0.000 2.119 137 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 137 A C 1.683 179.370 177.584 0.171 0.000 1.152 137 A CA 0.687 52.782 52.037 0.098 0.000 0.708 137 A CB -0.648 18.390 19.000 0.062 0.000 0.805 137 A HN 0.732 nan 8.150 nan 0.000 0.460 138 W N 0.635 121.944 121.300 0.016 0.000 2.699 138 W HA -0.022 4.638 4.660 -0.000 0.000 0.265 138 W C 2.251 178.774 176.519 0.007 0.000 1.210 138 W CA 1.666 59.014 57.345 0.006 0.000 1.414 138 W CB -0.137 29.326 29.460 0.006 0.000 1.043 138 W HN 0.270 nan 8.180 nan 0.000 0.599 139 T N -1.454 113.098 114.554 -0.003 0.000 2.896 139 T HA -0.114 4.236 4.350 -0.001 0.000 0.263 139 T C 1.860 176.537 174.700 -0.038 0.000 1.050 139 T CA 1.418 63.397 62.100 -0.200 0.000 1.140 139 T CB -0.475 68.380 68.868 -0.021 0.000 0.877 139 T HN 0.166 nan 8.240 nan 0.000 0.457 140 K N 1.724 122.165 120.400 0.069 0.000 2.032 140 K HA -0.056 4.263 4.320 -0.001 0.000 0.209 140 K C -0.655 176.037 176.600 0.152 0.000 1.048 140 K CA 1.425 57.805 56.287 0.156 0.000 0.927 140 K CB -0.931 31.629 32.500 0.100 0.000 0.712 140 K HN 0.295 nan 8.250 nan 0.000 0.441 141 P HA -0.151 nan 4.420 nan 0.000 0.218 141 P C 0.910 178.260 177.300 0.083 0.000 1.148 141 P CA 1.129 64.230 63.100 0.001 0.000 0.822 141 P CB 0.046 31.715 31.700 -0.051 0.000 0.784 142 Q N -0.708 119.094 119.800 0.003 0.000 2.119 142 Q HA -0.069 4.271 4.340 -0.001 0.000 0.201 142 Q C 2.190 178.437 176.000 0.411 0.000 0.972 142 Q CA 1.737 57.594 55.803 0.090 0.000 0.847 142 Q CB -1.291 27.335 28.738 -0.186 0.000 0.903 142 Q HN 0.217 nan 8.270 nan 0.000 0.433 143 A N -0.068 123.006 122.820 0.423 0.000 1.930 143 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 143 A C 1.784 179.540 177.584 0.287 0.000 1.175 143 A CA 0.920 53.247 52.037 0.483 0.000 0.627 143 A CB -0.677 18.597 19.000 0.457 0.000 0.815 143 A HN 0.281 nan 8.150 nan 0.000 0.443 144 Y N -0.499 119.854 120.300 0.088 0.000 2.352 144 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 144 Y C 2.124 178.007 175.900 -0.028 0.000 1.136 144 Y CA 1.128 59.214 58.100 -0.024 0.000 1.227 144 Y CB -0.309 38.138 38.460 -0.022 0.000 0.991 144 Y HN 0.341 nan 8.280 nan 0.000 0.545 145 L N -0.715 120.613 121.223 0.176 0.000 2.027 145 L HA -0.191 4.148 4.340 -0.001 0.000 0.206 145 L C 2.472 179.367 176.870 0.042 0.000 1.074 145 L CA 1.537 56.443 54.840 0.110 0.000 0.745 145 L CB -0.495 41.652 42.059 0.146 0.000 0.898 145 L HN 0.190 nan 8.230 nan 0.000 0.433 146 A N -0.348 122.497 122.820 0.041 0.000 1.933 146 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 146 A C 2.136 179.676 177.584 -0.073 0.000 1.175 146 A CA 1.831 53.813 52.037 -0.092 0.000 0.628 146 A CB -0.799 18.050 19.000 -0.252 0.000 0.814 146 A HN 0.491 nan 8.150 nan 0.000 0.444 147 L N 0.042 121.137 121.223 -0.214 0.000 2.093 147 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 147 L C 2.324 179.025 176.870 -0.282 0.000 1.085 147 L CA 2.269 56.775 54.840 -0.558 0.000 0.755 147 L CB -1.053 40.422 42.059 -0.973 0.000 0.904 147 L HN 0.266 nan 8.230 nan 0.000 0.435 148 G N -0.691 108.016 108.800 -0.155 0.000 2.422 148 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.218 148 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.218 148 G C 1.497 176.376 174.900 -0.036 0.000 1.146 148 G CA 0.844 45.901 45.100 -0.071 0.000 0.769 148 G HN 0.504 nan 8.290 nan 0.000 0.547 149 N N 1.265 119.934 118.700 -0.052 0.000 2.142 149 N HA -0.004 4.735 4.740 -0.001 0.000 0.186 149 N C 2.404 177.882 175.510 -0.052 0.000 1.023 149 N CA 1.637 54.657 53.050 -0.051 0.000 0.852 149 N CB -0.458 37.980 38.487 -0.083 0.000 0.998 149 N HN 0.220 nan 8.380 nan 0.000 0.424 150 A N 0.610 123.379 122.820 -0.084 0.000 1.902 150 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 150 A C 2.376 179.926 177.584 -0.057 0.000 1.181 150 A CA 1.033 53.025 52.037 -0.076 0.000 0.623 150 A CB -0.806 18.183 19.000 -0.018 0.000 0.818 150 A HN 0.371 nan 8.150 nan 0.000 0.443 151 L N -1.853 119.328 121.223 -0.071 0.000 2.083 151 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 151 L C 2.570 179.431 176.870 -0.016 0.000 1.083 151 L CA 1.777 56.576 54.840 -0.069 0.000 0.752 151 L CB -0.599 41.401 42.059 -0.097 0.000 0.899 151 L HN 0.636 nan 8.230 nan 0.000 0.433 152 H N -0.699 118.329 119.070 -0.069 0.000 2.363 152 H HA -0.137 4.419 4.556 -0.001 0.000 0.301 152 H C 2.236 177.538 175.328 -0.042 0.000 1.074 152 H CA 1.689 57.710 56.048 -0.045 0.000 1.354 152 H CB 0.357 30.098 29.762 -0.035 0.000 1.397 152 H HN 0.135 nan 8.280 nan 0.000 0.516 153 T N 0.668 115.291 114.554 0.116 0.000 2.746 153 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 153 T C 2.060 176.769 174.700 0.015 0.000 1.039 153 T CA 1.315 63.439 62.100 0.040 0.000 1.142 153 T CB -0.217 68.631 68.868 -0.033 0.000 0.866 153 T HN 0.244 nan 8.240 nan 0.000 0.444 154 L N 0.654 121.868 121.223 -0.016 0.000 2.141 154 L HA -0.043 4.297 4.340 -0.001 0.000 0.209 154 L C 2.970 179.826 176.870 -0.024 0.000 1.094 154 L CA 1.001 55.816 54.840 -0.041 0.000 0.763 154 L CB -0.590 41.424 42.059 -0.074 0.000 0.908 154 L HN 0.232 nan 8.230 nan 0.000 0.437 155 A N 0.229 123.037 122.820 -0.019 0.000 1.933 155 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 155 A C 2.380 179.981 177.584 0.030 0.000 1.175 155 A CA 1.379 53.405 52.037 -0.019 0.000 0.628 155 A CB -0.402 18.547 19.000 -0.085 0.000 0.814 155 A HN 0.337 nan 8.150 nan 0.000 0.444 156 R N -0.709 119.827 120.500 0.060 0.000 2.115 156 R HA 0.091 4.431 4.340 -0.001 0.000 0.226 156 R C 1.532 177.864 176.300 0.054 0.000 1.100 156 R CA 1.056 57.202 56.100 0.076 0.000 0.980 156 R CB -0.325 30.034 30.300 0.098 0.000 0.875 156 R HN 0.466 nan 8.270 nan 0.000 0.445 157 L N 0.609 121.854 121.223 0.037 0.000 2.558 157 L HA 0.067 4.407 4.340 -0.001 0.000 0.225 157 L C -0.026 176.878 176.870 0.057 0.000 1.128 157 L CA 0.016 54.877 54.840 0.034 0.000 0.868 157 L CB -0.160 41.903 42.059 0.007 0.000 1.006 157 L HN 0.275 nan 8.230 nan 0.000 0.454 158 N N 1.223 119.958 118.700 0.058 0.000 2.738 158 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 158 N C -0.454 175.109 175.510 0.088 0.000 1.047 158 N CA 0.743 53.846 53.050 0.088 0.000 0.707 158 N CB -1.068 37.492 38.487 0.121 0.000 0.937 158 N HN 0.307 nan 8.380 nan 0.000 0.545 159 I N 0.396 120.954 120.570 -0.019 0.000 2.433 159 I HA 0.229 4.399 4.170 -0.001 0.000 0.292 159 I C 0.375 176.386 176.117 -0.177 0.000 1.001 159 I CA -0.721 60.465 61.300 -0.189 0.000 1.119 159 I CB 1.626 39.506 38.000 -0.199 0.000 1.289 159 I HN -0.120 nan 8.210 nan 0.000 0.438 160 D N 4.203 124.462 120.400 -0.234 0.000 2.339 160 D HA 0.464 5.103 4.640 -0.001 0.000 0.245 160 D C -0.285 175.937 176.300 -0.130 0.000 1.115 160 D CA 0.233 54.127 54.000 -0.177 0.000 0.917 160 D CB 1.679 42.403 40.800 -0.126 0.000 1.192 160 D HN 0.608 nan 8.370 nan 0.000 0.428 161 S N -0.779 114.811 115.700 -0.185 0.000 2.588 161 S HA 0.643 5.113 4.470 -0.001 0.000 0.269 161 S C -1.050 173.468 174.600 -0.138 0.000 1.157 161 S CA -0.831 57.319 58.200 -0.084 0.000 0.824 161 S CB 1.939 65.071 63.200 -0.114 0.000 1.126 161 S HN 0.233 nan 8.310 nan 0.000 0.464 162 T N 2.057 116.574 114.554 -0.062 0.000 2.985 162 T HA 0.501 4.851 4.350 -0.001 0.000 0.315 162 T C -0.674 173.980 174.700 -0.077 0.000 1.001 162 T CA -0.476 61.562 62.100 -0.104 0.000 1.016 162 T CB 1.321 70.117 68.868 -0.121 0.000 0.993 162 T HN 0.729 nan 8.240 nan 0.000 0.454 163 T N 4.797 119.295 114.554 -0.093 0.000 2.907 163 T HA 0.507 4.857 4.350 -0.001 0.000 0.298 163 T C 0.120 174.791 174.700 -0.049 0.000 1.017 163 T CA -0.334 61.707 62.100 -0.098 0.000 1.118 163 T CB 0.275 69.062 68.868 -0.136 0.000 0.948 163 T HN 0.465 nan 8.240 nan 0.000 0.531 164 M N 2.399 121.977 119.600 -0.036 0.000 2.124 164 M HA 0.292 4.772 4.480 -0.001 0.000 0.280 164 M C 0.561 176.866 176.300 0.009 0.000 0.954 164 M CA -0.351 54.948 55.300 -0.002 0.000 0.958 164 M CB 2.415 35.034 32.600 0.032 0.000 1.611 164 M HN 0.645 nan 8.290 nan 0.000 0.449 165 E N 1.699 121.910 120.200 0.019 0.000 2.452 165 E HA 0.110 4.459 4.350 -0.001 0.000 0.197 165 E C 1.129 177.697 176.600 -0.054 0.000 1.022 165 E CA -0.181 56.245 56.400 0.043 0.000 0.890 165 E CB 0.639 30.393 29.700 0.089 0.000 0.918 165 E HN 0.904 nan 8.360 nan 0.000 0.496 166 G N 2.683 111.399 108.800 -0.140 0.000 3.213 166 G HA2 0.312 4.272 3.960 -0.001 0.000 0.263 166 G HA3 0.312 4.272 3.960 -0.001 0.000 0.263 166 G C 0.124 174.940 174.900 -0.139 0.000 0.829 166 G CA -0.040 44.746 45.100 -0.523 0.000 1.983 166 G HN 0.162 nan 8.290 nan 0.000 0.616 167 I N -3.016 117.561 120.570 0.012 0.000 3.239 167 I HA 0.644 4.813 4.170 -0.001 0.000 0.314 167 I C -1.542 174.662 176.117 0.144 0.000 1.126 167 I CA -1.434 59.898 61.300 0.053 0.000 0.973 167 I CB 2.768 40.742 38.000 -0.042 0.000 1.252 167 I HN -0.111 nan 8.210 nan 0.000 0.463 168 D N 2.900 123.266 120.400 -0.057 0.000 2.472 168 D HA 0.411 5.051 4.640 -0.001 0.000 0.234 168 D C -2.024 174.251 176.300 -0.042 0.000 1.088 168 D CA -2.217 51.774 54.000 -0.015 0.000 0.882 168 D CB 1.729 42.481 40.800 -0.080 0.000 1.037 168 D HN 0.265 nan 8.370 nan 0.000 0.520 169 P HA -0.120 nan 4.420 nan 0.000 0.216 169 P C 1.149 178.430 177.300 -0.031 0.000 1.150 169 P CA 0.809 63.862 63.100 -0.078 0.000 0.837 169 P CB 0.549 32.155 31.700 -0.158 0.000 0.786 170 E N -0.732 119.468 120.200 -0.001 0.000 2.046 170 E HA -0.160 4.190 4.350 -0.001 0.000 0.190 170 E C 1.817 178.418 176.600 0.002 0.000 0.982 170 E CA 0.762 57.168 56.400 0.010 0.000 0.800 170 E CB -0.472 29.240 29.700 0.019 0.000 0.756 170 E HN 0.000 nan 8.360 nan 0.000 0.449 171 L N 1.183 122.397 121.223 -0.015 0.000 2.083 171 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 171 L C 2.158 179.021 176.870 -0.012 0.000 1.083 171 L CA 1.322 56.146 54.840 -0.027 0.000 0.752 171 L CB -0.462 41.566 42.059 -0.052 0.000 0.899 171 L HN 0.220 nan 8.230 nan 0.000 0.433 172 L N -1.577 119.651 121.223 0.008 0.000 2.083 172 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 172 L C 2.441 179.399 176.870 0.148 0.000 1.083 172 L CA 1.305 56.214 54.840 0.115 0.000 0.752 172 L CB -0.576 41.529 42.059 0.076 0.000 0.899 172 L HN 0.192 nan 8.230 nan 0.000 0.433 173 S N -0.951 114.793 115.700 0.073 0.000 2.447 173 S HA -0.197 4.273 4.470 -0.001 0.000 0.233 173 S C 1.828 176.461 174.600 0.054 0.000 1.006 173 S CA 1.162 59.407 58.200 0.075 0.000 0.957 173 S CB -0.026 63.206 63.200 0.052 0.000 0.773 173 S HN 0.432 nan 8.310 nan 0.000 0.507 174 E N 0.583 120.793 120.200 0.018 0.000 2.075 174 E HA 0.060 4.410 4.350 -0.001 0.000 0.190 174 E C 1.890 178.449 176.600 -0.068 0.000 0.969 174 E CA 0.445 56.836 56.400 -0.015 0.000 0.815 174 E CB -0.041 29.645 29.700 -0.024 0.000 0.776 174 E HN 0.428 nan 8.360 nan 0.000 0.457 175 I N 0.186 120.680 120.570 -0.126 0.000 2.286 175 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 175 I C 0.656 176.449 176.117 -0.540 0.000 1.115 175 I CA 0.940 62.037 61.300 -0.338 0.000 1.392 175 I CB 0.044 37.792 38.000 -0.419 0.000 1.065 175 I HN 0.067 nan 8.210 nan 0.000 0.418 176 F N 0.692 120.634 119.950 -0.012 0.000 2.942 176 F HA 0.434 4.960 4.527 -0.001 0.000 0.324 176 F C 1.570 177.368 175.800 -0.003 0.000 1.265 176 F CA -0.332 57.661 58.000 -0.011 0.000 1.255 176 F CB -0.337 38.650 39.000 -0.020 0.000 1.048 176 F HN -0.122 nan 8.300 nan 0.000 0.512 177 A N 0.044 122.903 122.820 0.065 0.000 1.869 177 A HA -0.303 4.017 4.320 -0.001 0.000 0.218 177 A C 2.097 179.728 177.584 0.077 0.000 1.203 177 A CA 2.687 54.760 52.037 0.059 0.000 0.638 177 A CB -0.679 18.332 19.000 0.018 0.000 0.831 177 A HN 0.427 nan 8.150 nan 0.000 0.450 178 D N -1.234 119.207 120.400 0.069 0.000 2.149 178 D HA -0.036 4.604 4.640 -0.001 0.000 0.201 178 D C 1.927 178.272 176.300 0.076 0.000 0.972 178 D CA 1.266 55.306 54.000 0.067 0.000 0.835 178 D CB -0.086 40.744 40.800 0.049 0.000 0.966 178 D HN 0.553 nan 8.370 nan 0.000 0.476 179 E N -0.425 119.831 120.200 0.094 0.000 2.106 179 E HA 0.001 4.351 4.350 -0.001 0.000 0.192 179 E C 1.478 178.083 176.600 0.009 0.000 0.984 179 E CA 0.595 57.024 56.400 0.047 0.000 0.806 179 E CB 0.018 29.761 29.700 0.071 0.000 0.750 179 E HN 0.314 nan 8.360 nan 0.000 0.458 180 L N 0.395 121.667 121.223 0.082 0.000 2.628 180 L HA 0.158 4.497 4.340 -0.001 0.000 0.229 180 L C 0.107 177.103 176.870 0.209 0.000 1.137 180 L CA -0.227 54.680 54.840 0.112 0.000 0.909 180 L CB 0.143 42.273 42.059 0.118 0.000 1.137 180 L HN -0.116 nan 8.230 nan 0.000 0.470 181 K N 0.808 121.315 120.400 0.179 0.000 2.419 181 K HA 0.205 4.524 4.320 -0.001 0.000 0.282 181 K C 1.098 177.845 176.600 0.244 0.000 1.056 181 K CA 0.888 57.277 56.287 0.170 0.000 1.035 181 K CB 0.314 32.884 32.500 0.116 0.000 0.921 181 K HN 0.258 nan 8.250 nan 0.000 0.472 182 G N 2.285 111.177 108.800 0.154 0.000 2.175 182 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.244 182 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.244 182 G C -0.687 174.116 174.900 -0.161 0.000 0.982 182 G CA -0.207 44.906 45.100 0.021 0.000 0.641 182 G HN 0.529 nan 8.290 nan 0.000 0.527 183 Y N 0.278 120.616 120.300 0.063 0.000 2.665 183 Y HA 0.647 5.197 4.550 -0.000 0.000 0.336 183 Y C 0.246 176.183 175.900 0.062 0.000 1.085 183 Y CA -0.663 57.478 58.100 0.068 0.000 1.096 183 Y CB 1.452 39.938 38.460 0.044 0.000 1.301 183 Y HN 0.381 nan 8.280 nan 0.000 0.493 184 E N -0.329 120.012 120.200 0.235 0.000 2.393 184 E HA 0.642 4.992 4.350 -0.001 0.000 0.273 184 E C -1.832 174.812 176.600 0.073 0.000 0.918 184 E CA -1.048 55.419 56.400 0.112 0.000 0.773 184 E CB 2.348 32.127 29.700 0.131 0.000 1.275 184 E HN 0.549 nan 8.360 nan 0.000 0.451 185 C N 2.577 121.813 119.300 -0.106 0.000 2.381 185 C HA 0.433 4.892 4.460 -0.001 0.000 0.328 185 C C -0.039 174.796 174.990 -0.258 0.000 1.190 185 C CA -0.310 58.664 59.018 -0.073 0.000 1.369 185 C CB -0.046 27.672 27.740 -0.037 0.000 2.029 185 C HN 0.897 nan 8.230 nan 0.000 0.448 186 H N 2.981 122.142 119.070 0.151 0.000 2.755 186 H HA 0.320 4.875 4.556 -0.001 0.000 0.273 186 H C 0.112 175.518 175.328 0.130 0.000 1.055 186 H CA 0.474 56.614 56.048 0.152 0.000 1.191 186 H CB 1.255 31.138 29.762 0.201 0.000 1.536 186 H HN 0.451 nan 8.280 nan 0.000 0.529 187 V N 0.523 120.531 119.914 0.156 0.000 2.969 187 V HA 0.704 4.823 4.120 -0.001 0.000 0.304 187 V C -1.439 174.698 176.094 0.072 0.000 1.192 187 V CA -0.572 61.753 62.300 0.041 0.000 0.962 187 V CB 1.915 33.626 31.823 -0.186 0.000 1.045 187 V HN 0.293 nan 8.190 nan 0.000 0.428 188 A N 5.112 127.965 122.820 0.055 0.000 2.435 188 A HA 1.005 5.325 4.320 -0.001 0.000 0.296 188 A C -1.690 175.940 177.584 0.076 0.000 1.147 188 A CA -0.721 51.386 52.037 0.117 0.000 0.775 188 A CB 1.924 20.972 19.000 0.081 0.000 1.340 188 A HN 1.499 nan 8.150 nan 0.000 0.427 189 L N 0.660 121.956 121.223 0.122 0.000 2.446 189 L HA 0.733 5.073 4.340 -0.001 0.000 0.268 189 L C -0.058 176.820 176.870 0.015 0.000 0.975 189 L CA -0.049 54.826 54.840 0.057 0.000 0.848 189 L CB 1.269 43.411 42.059 0.137 0.000 1.225 189 L HN 1.042 nan 8.230 nan 0.000 0.410 190 A N 6.173 128.972 122.820 -0.036 0.000 2.331 190 A HA 0.780 5.099 4.320 -0.001 0.000 0.283 190 A C -0.335 177.168 177.584 -0.134 0.000 1.142 190 A CA -0.403 51.559 52.037 -0.125 0.000 0.812 190 A CB 0.265 19.134 19.000 -0.218 0.000 1.074 190 A HN 0.876 nan 8.150 nan 0.000 0.497 191 I N -0.758 119.708 120.570 -0.174 0.000 2.785 191 I HA 0.994 5.164 4.170 -0.001 0.000 0.302 191 I C 0.162 176.182 176.117 -0.161 0.000 1.069 191 I CA -0.443 60.784 61.300 -0.122 0.000 1.045 191 I CB 2.374 40.308 38.000 -0.111 0.000 1.236 191 I HN 1.006 nan 8.210 nan 0.000 0.429 192 G N 2.869 111.610 108.800 -0.097 0.000 2.513 192 G HA2 0.288 4.247 3.960 -0.001 0.000 0.182 192 G HA3 0.288 4.247 3.960 -0.001 0.000 0.182 192 G C -2.333 172.350 174.900 -0.361 0.000 1.190 192 G CA -0.672 44.366 45.100 -0.103 0.000 0.987 192 G HN 0.620 nan 8.290 nan 0.000 0.479 193 Y N 1.781 122.245 120.300 0.273 0.000 2.406 193 Y HA 0.510 5.060 4.550 -0.001 0.000 0.340 193 Y C 0.687 176.610 175.900 0.038 0.000 0.975 193 Y CA -0.919 57.243 58.100 0.104 0.000 1.056 193 Y CB 1.488 39.952 38.460 0.007 0.000 1.210 193 Y HN 0.754 nan 8.280 nan 0.000 0.448 194 H N 1.871 120.960 119.070 0.032 0.000 2.771 194 H HA 0.047 4.603 4.556 -0.000 0.000 0.364 194 H C -0.353 175.010 175.328 0.058 0.000 1.133 194 H CA -0.195 55.798 56.048 -0.091 0.000 1.423 194 H CB 0.659 30.391 29.762 -0.049 0.000 1.425 194 H HN 0.731 nan 8.280 nan 0.000 0.606 195 H N 3.812 122.902 119.070 0.034 0.000 3.004 195 H HA 0.010 4.565 4.556 -0.000 0.000 0.316 195 H C -1.664 173.713 175.328 0.081 0.000 1.014 195 H CA -1.589 54.483 56.048 0.040 0.000 1.454 195 H CB 1.054 30.861 29.762 0.075 0.000 1.472 195 H HN 0.508 nan 8.280 nan 0.000 0.571 196 P HA -0.150 nan 4.420 nan 0.000 0.218 196 P C 0.902 178.346 177.300 0.241 0.000 1.146 196 P CA 2.081 65.227 63.100 0.076 0.000 0.813 196 P CB 0.409 32.080 31.700 -0.048 0.000 0.778 197 S N -3.628 112.312 115.700 0.400 0.000 2.679 197 S HA 0.203 4.673 4.470 -0.001 0.000 0.258 197 S C 1.290 175.978 174.600 0.147 0.000 1.068 197 S CA -0.406 57.939 58.200 0.242 0.000 1.115 197 S CB -0.356 62.954 63.200 0.184 0.000 1.078 197 S HN 0.011 nan 8.310 nan 0.000 0.603 198 E N 1.129 121.369 120.200 0.067 0.000 2.498 198 E HA 0.140 4.490 4.350 -0.001 0.000 0.203 198 E C -0.692 175.910 176.600 0.003 0.000 1.013 198 E CA -0.018 56.302 56.400 -0.134 0.000 0.927 198 E CB 0.307 29.678 29.700 -0.548 0.000 1.012 198 E HN 0.350 nan 8.360 nan 0.000 0.482 199 D N 0.559 121.010 120.400 0.085 0.000 2.453 199 D HA -0.036 4.603 4.640 -0.001 0.000 0.223 199 D C 0.847 177.122 176.300 -0.043 0.000 1.183 199 D CA -0.388 53.615 54.000 0.005 0.000 0.933 199 D CB 0.108 40.942 40.800 0.057 0.000 1.038 199 D HN 0.151 nan 8.370 nan 0.000 0.513 200 Y N 2.816 123.124 120.300 0.013 0.000 2.274 200 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 200 Y C 1.520 177.400 175.900 -0.033 0.000 1.145 200 Y CA 1.029 59.123 58.100 -0.009 0.000 1.203 200 Y CB -0.785 37.675 38.460 0.000 0.000 0.984 200 Y HN 0.212 nan 8.280 nan 0.000 0.533 201 N N 1.016 119.376 118.700 -0.566 0.000 2.459 201 N HA -0.048 4.691 4.740 -0.001 0.000 0.181 201 N C 1.789 177.088 175.510 -0.351 0.000 1.046 201 N CA 0.954 53.818 53.050 -0.310 0.000 0.904 201 N CB -0.395 37.898 38.487 -0.323 0.000 0.964 201 N HN 0.574 nan 8.380 nan 0.000 0.444 202 A N -0.562 121.987 122.820 -0.452 0.000 2.015 202 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 202 A C 1.933 179.199 177.584 -0.530 0.000 1.163 202 A CA 1.651 53.187 52.037 -0.834 0.000 0.646 202 A CB -0.377 18.228 19.000 -0.659 0.000 0.806 202 A HN 0.405 nan 8.150 nan 0.000 0.448 203 S N -1.391 114.147 115.700 -0.270 0.000 2.539 203 S HA 0.469 4.939 4.470 -0.001 0.000 0.221 203 S C 0.221 174.755 174.600 -0.109 0.000 0.987 203 S CA -0.516 57.587 58.200 -0.162 0.000 0.929 203 S CB -0.294 62.859 63.200 -0.079 0.000 0.832 203 S HN 0.299 nan 8.310 nan 0.000 0.492 204 L N 2.326 123.486 121.223 -0.105 0.000 2.375 204 L HA 0.499 4.839 4.340 -0.001 0.000 0.271 204 L C -2.341 174.487 176.870 -0.071 0.000 1.107 204 L CA -2.203 52.612 54.840 -0.042 0.000 0.806 204 L CB 0.249 42.326 42.059 0.029 0.000 1.146 204 L HN 0.019 nan 8.230 nan 0.000 0.447 205 P HA 0.124 nan 4.420 nan 0.000 0.271 205 P C -0.908 176.374 177.300 -0.030 0.000 1.218 205 P CA -0.499 62.575 63.100 -0.042 0.000 0.780 205 P CB 0.583 32.269 31.700 -0.024 0.000 0.901 206 K N 1.219 121.599 120.400 -0.033 0.000 2.218 206 K HA 0.403 4.723 4.320 -0.001 0.000 0.276 206 K C -0.420 176.176 176.600 -0.006 0.000 1.022 206 K CA -0.239 56.039 56.287 -0.016 0.000 0.946 206 K CB 0.336 32.823 32.500 -0.021 0.000 1.000 206 K HN 0.347 nan 8.250 nan 0.000 0.468 207 S N 3.330 119.032 115.700 0.004 0.000 2.561 207 S HA 0.550 5.019 4.470 -0.001 0.000 0.303 207 S C -1.325 173.280 174.600 0.008 0.000 1.110 207 S CA -0.914 57.291 58.200 0.007 0.000 1.034 207 S CB 0.671 63.877 63.200 0.010 0.000 1.010 207 S HN 0.588 nan 8.310 nan 0.000 0.482 208 R N 2.514 123.019 120.500 0.009 0.000 2.836 208 R HA 0.455 4.795 4.340 -0.001 0.000 0.269 208 R C -0.786 175.521 176.300 0.012 0.000 1.010 208 R CA -0.914 55.190 56.100 0.007 0.000 0.930 208 R CB 1.130 31.433 30.300 0.005 0.000 1.218 208 R HN 0.646 nan 8.270 nan 0.000 0.473 209 K N 0.779 121.183 120.400 0.007 0.000 2.319 209 K HA 0.286 4.606 4.320 -0.001 0.000 0.265 209 K C 0.189 176.806 176.600 0.028 0.000 1.000 209 K CA -0.008 56.285 56.287 0.011 0.000 0.943 209 K CB 0.489 32.988 32.500 -0.002 0.000 0.950 209 K HN 0.663 nan 8.250 nan 0.000 0.485 210 A N 2.113 124.958 122.820 0.041 0.000 2.531 210 A HA -0.064 4.256 4.320 -0.001 0.000 0.236 210 A C 0.853 178.507 177.584 0.116 0.000 1.062 210 A CA -0.064 52.022 52.037 0.081 0.000 0.760 210 A CB -0.204 18.838 19.000 0.070 0.000 0.995 210 A HN 0.849 nan 8.150 nan 0.000 0.501 211 F N 1.423 121.370 119.950 -0.004 0.000 2.115 211 F HA -0.242 4.285 4.527 -0.001 0.000 0.300 211 F C 1.877 177.675 175.800 -0.003 0.000 1.092 211 F CA 2.745 60.742 58.000 -0.004 0.000 1.245 211 F CB -0.109 38.887 39.000 -0.005 0.000 0.995 211 F HN 0.772 nan 8.300 nan 0.000 0.481 212 E N 0.021 120.408 120.200 0.311 0.000 2.204 212 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 212 E C 1.731 178.369 176.600 0.064 0.000 0.989 212 E CA 1.324 57.839 56.400 0.191 0.000 0.824 212 E CB -0.374 29.413 29.700 0.145 0.000 0.756 212 E HN 0.439 nan 8.360 nan 0.000 0.477 213 D N -0.922 119.500 120.400 0.037 0.000 2.234 213 D HA -0.073 4.566 4.640 -0.001 0.000 0.205 213 D C 1.662 177.942 176.300 -0.033 0.000 0.962 213 D CA 1.028 55.031 54.000 0.004 0.000 0.855 213 D CB 0.389 41.194 40.800 0.008 0.000 0.951 213 D HN 0.267 nan 8.370 nan 0.000 0.500 214 V N -2.268 117.598 119.914 -0.080 0.000 3.635 214 V HA 0.349 4.468 4.120 -0.001 0.000 0.266 214 V C 0.699 176.686 176.094 -0.179 0.000 1.316 214 V CA -0.185 62.044 62.300 -0.118 0.000 1.060 214 V CB 0.398 32.148 31.823 -0.123 0.000 0.820 214 V HN -0.138 nan 8.190 nan 0.000 0.447 215 I N 1.067 121.482 120.570 -0.259 0.000 2.465 215 I HA 0.600 4.770 4.170 -0.001 0.000 0.291 215 I C -0.521 175.528 176.117 -0.114 0.000 1.014 215 I CA -0.133 60.989 61.300 -0.297 0.000 1.093 215 I CB 2.254 39.808 38.000 -0.744 0.000 1.267 215 I HN -0.040 nan 8.210 nan 0.000 0.431 216 T N 6.783 121.303 114.554 -0.056 0.000 2.841 216 T HA 0.596 4.946 4.350 -0.001 0.000 0.285 216 T C -0.322 174.389 174.700 0.020 0.000 0.991 216 T CA -0.340 61.763 62.100 0.004 0.000 0.966 216 T CB 1.112 69.978 68.868 -0.002 0.000 0.962 216 T HN 0.244 nan 8.240 nan 0.000 0.438 217 I N 4.481 125.083 120.570 0.052 0.000 2.339 217 I HA 0.451 4.620 4.170 -0.001 0.000 0.290 217 I C -0.243 175.896 176.117 0.037 0.000 0.994 217 I CA -0.675 60.656 61.300 0.051 0.000 1.191 217 I CB 1.045 39.093 38.000 0.081 0.000 1.343 217 I HN 0.342 nan 8.210 nan 0.000 0.458 218 L N 0.000 121.239 121.223 0.026 0.000 2.949 218 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 218 L CA 0.000 54.852 54.840 0.020 0.000 0.813 218 L CB 0.000 42.068 42.059 0.015 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502