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 2own_1_A DATA FIRST_RESID 3 DATA SEQUENCE TLGANASLYS EQHRITYYEC DRTGRATLTT LIDIAVLASE DQSDALGLTT DATA SEQUENCE EXVQSHGVGW VVTQYAIDIT RXPRQDEVVT IAVRGSAYNP YFAYREFWIR DATA SEQUENCE DADGQQLAYI TSIWVXXSQT TRRIVKILPE LVAPYQSEVV KRIPRLPRPI DATA SEQUENCE SFEATDTTIT KPYHVRFFDI DPNRHVNNAH YFDWLVDTLP ATFLLQHDLV DATA SEQUENCE HVDVRYENEV KYGQTVTAHA NILPSEVADQ VTTSHLIEVD DEKCCEVTIQ DATA SEQUENCE WRTLPE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.743 174.700 0.071 0.000 1.109 3 T CA 0.000 62.133 62.100 0.055 0.000 1.349 3 T CB 0.000 68.905 68.868 0.061 0.000 0.612 4 L N 3.231 124.506 121.223 0.087 0.000 2.534 4 L HA 0.479 4.839 4.340 0.033 0.000 0.271 4 L C 1.309 178.273 176.870 0.158 0.000 1.178 4 L CA 2.172 57.073 54.840 0.102 0.000 0.907 4 L CB -0.525 41.585 42.059 0.085 0.000 1.164 4 L HN 1.179 nan 8.230 nan 0.000 0.482 5 G N 3.226 112.109 108.800 0.138 0.000 2.155 5 G HA2 -0.326 3.654 3.960 0.033 0.000 0.257 5 G HA3 -0.326 3.654 3.960 0.033 0.000 0.257 5 G C 1.024 175.996 174.900 0.121 0.000 0.983 5 G CA 0.637 45.828 45.100 0.151 0.000 0.676 5 G HN 1.325 nan 8.290 nan 0.000 0.528 6 A N 0.242 123.117 122.820 0.091 0.000 1.940 6 A HA -0.073 4.266 4.320 0.033 0.000 0.219 6 A C 2.018 179.625 177.584 0.038 0.000 1.176 6 A CA 2.049 54.119 52.037 0.055 0.000 0.631 6 A CB -0.278 18.745 19.000 0.038 0.000 0.814 6 A HN 0.495 nan 8.150 nan 0.000 0.446 7 N N -0.122 118.607 118.700 0.048 0.000 2.336 7 N HA 0.247 5.007 4.740 0.033 0.000 0.189 7 N C 0.353 175.896 175.510 0.056 0.000 1.113 7 N CA 0.708 53.783 53.050 0.042 0.000 0.858 7 N CB -0.034 38.476 38.487 0.038 0.000 0.970 7 N HN 0.475 nan 8.380 nan 0.000 0.471 8 A N 0.491 123.355 122.820 0.073 0.000 2.371 8 A HA 0.394 4.734 4.320 0.033 0.000 0.257 8 A C 0.517 178.143 177.584 0.071 0.000 1.089 8 A CA -0.302 51.787 52.037 0.088 0.000 0.794 8 A CB 0.402 19.466 19.000 0.106 0.000 1.029 8 A HN 0.148 nan 8.150 nan 0.000 0.488 9 S N 0.228 115.977 115.700 0.083 0.000 2.549 9 S HA 0.233 4.723 4.470 0.033 0.000 0.286 9 S C -0.208 174.440 174.600 0.081 0.000 1.314 9 S CA -0.048 58.201 58.200 0.081 0.000 1.062 9 S CB 0.294 63.561 63.200 0.112 0.000 0.865 9 S HN 0.620 nan 8.310 nan 0.000 0.498 10 L N 5.009 126.265 121.223 0.055 0.000 2.335 10 L HA 0.403 4.763 4.340 0.033 0.000 0.268 10 L C -0.905 176.005 176.870 0.067 0.000 1.037 10 L CA -0.552 54.311 54.840 0.038 0.000 0.895 10 L CB -0.080 41.937 42.059 -0.070 0.000 1.266 10 L HN 0.675 nan 8.230 nan 0.000 0.439 11 Y N 3.797 124.100 120.300 0.006 0.000 2.319 11 Y HA 0.562 5.132 4.550 0.033 0.000 0.328 11 Y C 0.292 176.207 175.900 0.026 0.000 1.133 11 Y CA 0.212 58.319 58.100 0.013 0.000 1.265 11 Y CB 0.899 39.369 38.460 0.015 0.000 1.218 11 Y HN 0.701 nan 8.280 nan 0.000 0.508 12 S N 4.826 120.225 115.700 -0.502 0.000 2.569 12 S HA 0.775 5.265 4.470 0.033 0.000 0.280 12 S C -1.354 173.014 174.600 -0.386 0.000 1.111 12 S CA -0.938 57.100 58.200 -0.270 0.000 0.887 12 S CB 2.375 65.488 63.200 -0.145 0.000 1.095 12 S HN 0.805 nan 8.310 nan 0.000 0.476 13 E N 0.508 120.640 120.200 -0.112 0.000 2.412 13 E HA 0.423 4.793 4.350 0.033 0.000 0.279 13 E C -1.596 175.018 176.600 0.024 0.000 0.984 13 E CA -1.128 55.244 56.400 -0.046 0.000 0.788 13 E CB 1.043 30.777 29.700 0.058 0.000 1.277 13 E HN 0.464 nan 8.360 nan 0.000 0.455 14 Q N 1.322 121.140 119.800 0.030 0.000 2.230 14 Q HA 0.374 4.734 4.340 0.033 0.000 0.253 14 Q C -1.228 174.833 176.000 0.101 0.000 0.919 14 Q CA -0.441 55.390 55.803 0.046 0.000 0.908 14 Q CB 1.395 30.139 28.738 0.010 0.000 1.245 14 Q HN 0.653 nan 8.270 nan 0.000 0.437 15 H N 0.837 119.903 119.070 -0.006 0.000 2.877 15 H HA 0.283 4.859 4.556 0.034 0.000 0.347 15 H C -1.127 174.184 175.328 -0.029 0.000 1.042 15 H CA -0.589 55.450 56.048 -0.015 0.000 1.276 15 H CB 1.106 30.857 29.762 -0.018 0.000 1.681 15 H HN 0.305 nan 8.280 nan 0.000 0.521 16 R N 5.918 126.076 120.500 -0.571 0.000 2.234 16 R HA 0.169 4.529 4.340 0.033 0.000 0.324 16 R C -0.750 175.235 176.300 -0.526 0.000 1.054 16 R CA -0.457 55.408 56.100 -0.391 0.000 0.912 16 R CB -0.022 30.120 30.300 -0.263 0.000 1.030 16 R HN 0.614 nan 8.270 nan 0.000 0.455 17 I N 5.606 126.055 120.570 -0.202 0.000 2.436 17 I HA -0.008 4.182 4.170 0.033 0.000 0.289 17 I C 1.140 177.148 176.117 -0.181 0.000 1.083 17 I CA 0.222 61.456 61.300 -0.109 0.000 1.372 17 I CB 0.441 38.423 38.000 -0.030 0.000 1.408 17 I HN 0.585 nan 8.210 nan 0.000 0.516 18 T N 3.648 118.011 114.554 -0.318 0.000 2.874 18 T HA 0.214 4.584 4.350 0.033 0.000 0.281 18 T C 1.353 175.828 174.700 -0.374 0.000 0.994 18 T CA -0.504 61.340 62.100 -0.427 0.000 1.015 18 T CB 0.902 69.190 68.868 -0.966 0.000 1.028 18 T HN 0.535 nan 8.240 nan 0.000 0.523 19 Y N 0.842 121.051 120.300 -0.151 0.000 2.207 19 Y HA -0.198 4.372 4.550 0.034 0.000 0.287 19 Y C 2.162 178.068 175.900 0.009 0.000 1.156 19 Y CA 1.252 59.334 58.100 -0.029 0.000 1.182 19 Y CB -1.570 36.920 38.460 0.050 0.000 0.979 19 Y HN 0.792 nan 8.280 nan 0.000 0.521 20 Y N 0.243 120.008 120.300 -0.891 0.000 2.439 20 Y HA 0.118 4.688 4.550 0.033 0.000 0.292 20 Y C 1.530 177.308 175.900 -0.204 0.000 1.130 20 Y CA 0.776 58.564 58.100 -0.519 0.000 1.254 20 Y CB -0.919 37.164 38.460 -0.629 0.000 1.000 20 Y HN 0.217 nan 8.280 nan 0.000 0.554 21 E N -0.051 119.902 120.200 -0.411 0.000 2.481 21 E HA 0.095 4.465 4.350 0.033 0.000 0.195 21 E C 0.021 176.557 176.600 -0.107 0.000 1.047 21 E CA -0.031 56.239 56.400 -0.218 0.000 0.867 21 E CB 0.062 29.602 29.700 -0.265 0.000 0.858 21 E HN 0.366 nan 8.360 nan 0.000 0.513 22 C N 1.571 120.829 119.300 -0.070 0.000 2.401 22 C HA 0.277 4.757 4.460 0.033 0.000 0.356 22 C C 0.348 175.361 174.990 0.040 0.000 1.192 22 C CA -1.182 57.830 59.018 -0.009 0.000 2.028 22 C CB 1.080 28.826 27.740 0.011 0.000 2.344 22 C HN 0.405 nan 8.230 nan 0.000 0.525 23 D N 0.150 120.580 120.400 0.049 0.000 2.506 23 D HA 0.212 4.872 4.640 0.033 0.000 0.272 23 D C 1.107 177.456 176.300 0.082 0.000 1.214 23 D CA -0.814 53.230 54.000 0.074 0.000 1.067 23 D CB 0.218 41.065 40.800 0.078 0.000 1.117 23 D HN 0.656 nan 8.370 nan 0.000 0.578 24 R N -1.408 119.143 120.500 0.086 0.000 2.241 24 R HA -0.111 4.248 4.340 0.033 0.000 0.224 24 R C 1.272 177.612 176.300 0.066 0.000 1.101 24 R CA 1.633 57.781 56.100 0.079 0.000 0.995 24 R CB -1.138 29.207 30.300 0.077 0.000 0.870 24 R HN 0.568 nan 8.270 nan 0.000 0.463 25 T N -3.286 111.305 114.554 0.062 0.000 3.129 25 T HA 0.229 4.599 4.350 0.033 0.000 0.251 25 T C 1.329 176.055 174.700 0.044 0.000 1.117 25 T CA 0.219 62.349 62.100 0.050 0.000 1.034 25 T CB 0.341 69.240 68.868 0.052 0.000 0.968 25 T HN 0.502 nan 8.240 nan 0.000 0.526 26 G N 1.481 110.311 108.800 0.050 0.000 2.147 26 G HA2 -0.240 3.740 3.960 0.033 0.000 0.244 26 G HA3 -0.240 3.740 3.960 0.033 0.000 0.244 26 G C -0.039 174.878 174.900 0.029 0.000 1.005 26 G CA -0.109 45.017 45.100 0.045 0.000 0.713 26 G HN 0.711 nan 8.290 nan 0.000 0.515 27 R N -0.262 120.253 120.500 0.025 0.000 2.740 27 R HA 0.732 5.092 4.340 0.033 0.000 0.282 27 R C 0.511 176.807 176.300 -0.007 0.000 0.969 27 R CA -0.293 55.812 56.100 0.008 0.000 0.918 27 R CB 1.589 31.898 30.300 0.014 0.000 1.175 27 R HN 0.551 nan 8.270 nan 0.000 0.464 28 A N 1.511 124.312 122.820 -0.032 0.000 2.498 28 A HA 0.162 4.501 4.320 0.033 0.000 0.239 28 A C 0.586 178.126 177.584 -0.075 0.000 1.068 28 A CA -0.056 51.945 52.037 -0.061 0.000 0.766 28 A CB 0.024 18.976 19.000 -0.080 0.000 1.003 28 A HN 0.768 nan 8.150 nan 0.000 0.497 29 T N 0.597 115.102 114.554 -0.081 0.000 2.849 29 T HA 0.407 4.777 4.350 0.033 0.000 0.284 29 T C 1.243 175.821 174.700 -0.203 0.000 1.004 29 T CA -0.478 61.565 62.100 -0.094 0.000 1.021 29 T CB 0.427 69.268 68.868 -0.046 0.000 1.013 29 T HN 0.409 nan 8.240 nan 0.000 0.527 30 L N 0.526 121.574 121.223 -0.293 0.000 2.079 30 L HA -0.110 4.250 4.340 0.033 0.000 0.210 30 L C 3.099 179.645 176.870 -0.540 0.000 1.081 30 L CA 1.511 55.987 54.840 -0.606 0.000 0.752 30 L CB -1.096 40.319 42.059 -1.073 0.000 0.896 30 L HN 0.863 nan 8.230 nan 0.000 0.433 31 T N -1.365 113.037 114.554 -0.253 0.000 2.652 31 T HA -0.207 4.163 4.350 0.033 0.000 0.267 31 T C 1.882 176.459 174.700 -0.205 0.000 1.039 31 T CA 2.023 64.042 62.100 -0.134 0.000 1.153 31 T CB -0.378 68.452 68.868 -0.064 0.000 0.863 31 T HN 0.330 nan 8.240 nan 0.000 0.428 32 T N 2.224 116.664 114.554 -0.189 0.000 2.720 32 T HA -0.048 4.322 4.350 0.033 0.000 0.268 32 T C 1.911 176.460 174.700 -0.251 0.000 1.037 32 T CA 0.887 62.871 62.100 -0.194 0.000 1.144 32 T CB -0.509 68.269 68.868 -0.150 0.000 0.864 32 T HN 0.096 nan 8.240 nan 0.000 0.444 33 L N 1.082 122.129 121.223 -0.293 0.000 2.012 33 L HA -0.075 4.285 4.340 0.033 0.000 0.210 33 L C 2.087 178.712 176.870 -0.409 0.000 1.073 33 L CA 1.647 56.284 54.840 -0.339 0.000 0.748 33 L CB -0.610 41.216 42.059 -0.389 0.000 0.891 33 L HN 0.183 nan 8.230 nan 0.000 0.431 34 I N -0.492 119.808 120.570 -0.449 0.000 2.252 34 I HA -0.238 3.952 4.170 0.033 0.000 0.245 34 I C 2.215 178.130 176.117 -0.336 0.000 1.102 34 I CA 1.152 62.164 61.300 -0.481 0.000 1.385 34 I CB -1.524 36.240 38.000 -0.392 0.000 1.064 34 I HN 0.305 nan 8.210 nan 0.000 0.414 35 D N 1.166 121.406 120.400 -0.267 0.000 2.116 35 D HA -0.198 4.462 4.640 0.033 0.000 0.193 35 D C 2.213 178.383 176.300 -0.217 0.000 0.998 35 D CA 1.688 55.560 54.000 -0.213 0.000 0.836 35 D CB -0.218 40.461 40.800 -0.202 0.000 0.951 35 D HN 0.541 nan 8.370 nan 0.000 0.449 36 I N -1.705 118.699 120.570 -0.276 0.000 2.439 36 I HA -0.021 4.168 4.170 0.033 0.000 0.251 36 I C 2.255 178.262 176.117 -0.184 0.000 1.139 36 I CA 1.021 62.147 61.300 -0.291 0.000 1.438 36 I CB -0.271 37.483 38.000 -0.410 0.000 1.085 36 I HN -0.156 nan 8.210 nan 0.000 0.427 37 A N 1.849 124.512 122.820 -0.261 0.000 1.865 37 A HA -0.113 4.227 4.320 0.033 0.000 0.217 37 A C 2.411 179.948 177.584 -0.078 0.000 1.191 37 A CA 2.362 54.208 52.037 -0.318 0.000 0.623 37 A CB -1.215 17.193 19.000 -0.986 0.000 0.826 37 A HN 0.338 nan 8.150 nan 0.000 0.444 38 V N -0.249 119.592 119.914 -0.122 0.000 2.490 38 V HA -0.214 3.926 4.120 0.033 0.000 0.250 38 V C 2.480 178.595 176.094 0.035 0.000 1.061 38 V CA 1.807 64.138 62.300 0.052 0.000 1.064 38 V CB -0.804 31.057 31.823 0.064 0.000 0.670 38 V HN 0.576 nan 8.190 nan 0.000 0.461 39 L N 1.051 122.266 121.223 -0.014 0.000 2.012 39 L HA -0.149 4.211 4.340 0.033 0.000 0.210 39 L C 2.486 179.380 176.870 0.040 0.000 1.073 39 L CA 2.501 57.337 54.840 -0.005 0.000 0.748 39 L CB -0.967 41.063 42.059 -0.049 0.000 0.891 39 L HN 0.231 nan 8.230 nan 0.000 0.431 40 A N -1.719 121.156 122.820 0.091 0.000 1.902 40 A HA -0.242 4.098 4.320 0.033 0.000 0.217 40 A C 2.531 180.151 177.584 0.059 0.000 1.181 40 A CA 2.054 54.199 52.037 0.180 0.000 0.623 40 A CB -1.213 17.942 19.000 0.258 0.000 0.818 40 A HN 0.548 nan 8.150 nan 0.000 0.443 41 S N -0.583 115.150 115.700 0.055 0.000 2.356 41 S HA -0.202 4.288 4.470 0.033 0.000 0.223 41 S C 1.930 176.421 174.600 -0.181 0.000 1.032 41 S CA 1.710 59.842 58.200 -0.112 0.000 1.005 41 S CB -0.390 62.776 63.200 -0.057 0.000 0.867 41 S HN 0.652 nan 8.310 nan 0.000 0.449 42 E N 0.281 120.421 120.200 -0.101 0.000 2.077 42 E HA -0.141 4.229 4.350 0.033 0.000 0.193 42 E C 1.746 178.274 176.600 -0.121 0.000 0.989 42 E CA 1.360 57.708 56.400 -0.087 0.000 0.800 42 E CB -0.201 29.481 29.700 -0.030 0.000 0.746 42 E HN 0.539 nan 8.360 nan 0.000 0.452 43 D N 0.534 120.850 120.400 -0.140 0.000 2.117 43 D HA -0.182 4.478 4.640 0.033 0.000 0.197 43 D C 1.906 177.876 176.300 -0.550 0.000 0.987 43 D CA 0.891 54.774 54.000 -0.195 0.000 0.829 43 D CB -0.279 40.519 40.800 -0.004 0.000 0.961 43 D HN 0.187 nan 8.370 nan 0.000 0.460 44 Q N 0.623 119.865 119.800 -0.930 0.000 2.030 44 Q HA -0.148 4.212 4.340 0.033 0.000 0.204 44 Q C 2.059 177.848 176.000 -0.352 0.000 0.986 44 Q CA 1.781 56.955 55.803 -1.049 0.000 0.843 44 Q CB 0.059 28.403 28.738 -0.657 0.000 0.904 44 Q HN 0.089 nan 8.270 nan 0.000 0.420 45 S N 1.279 116.882 115.700 -0.162 0.000 2.359 45 S HA -0.164 4.326 4.470 0.033 0.000 0.224 45 S C 1.433 175.984 174.600 -0.081 0.000 1.035 45 S CA 1.459 59.644 58.200 -0.024 0.000 1.018 45 S CB -0.437 62.777 63.200 0.023 0.000 0.876 45 S HN 0.463 nan 8.310 nan 0.000 0.448 46 D N 1.894 122.240 120.400 -0.091 0.000 2.123 46 D HA -0.036 4.624 4.640 0.033 0.000 0.196 46 D C 2.144 178.411 176.300 -0.055 0.000 0.992 46 D CA 1.316 55.282 54.000 -0.057 0.000 0.833 46 D CB -0.580 40.197 40.800 -0.040 0.000 0.954 46 D HN 0.401 nan 8.370 nan 0.000 0.455 47 A N 0.358 123.130 122.820 -0.081 0.000 1.972 47 A HA -0.102 4.237 4.320 0.033 0.000 0.219 47 A C 2.151 179.712 177.584 -0.040 0.000 1.169 47 A CA 0.886 52.902 52.037 -0.034 0.000 0.635 47 A CB -0.617 18.385 19.000 0.004 0.000 0.810 47 A HN 0.260 nan 8.150 nan 0.000 0.446 48 L N -1.291 119.884 121.223 -0.081 0.000 2.591 48 L HA 0.227 4.587 4.340 0.033 0.000 0.228 48 L C 1.637 178.448 176.870 -0.099 0.000 1.133 48 L CA 0.458 55.235 54.840 -0.105 0.000 0.880 48 L CB -0.170 41.771 42.059 -0.195 0.000 1.033 48 L HN 0.561 nan 8.230 nan 0.000 0.450 49 G N 0.521 109.281 108.800 -0.066 0.000 2.159 49 G HA2 -0.293 3.687 3.960 0.033 0.000 0.256 49 G HA3 -0.293 3.687 3.960 0.033 0.000 0.256 49 G C 0.364 175.239 174.900 -0.042 0.000 0.977 49 G CA -0.105 44.968 45.100 -0.044 0.000 0.652 49 G HN 0.293 nan 8.290 nan 0.000 0.531 50 L N 2.755 123.938 121.223 -0.066 0.000 2.796 50 L HA 0.305 4.665 4.340 0.033 0.000 0.235 50 L C 1.531 178.410 176.870 0.013 0.000 1.344 50 L CA 0.126 54.944 54.840 -0.037 0.000 1.245 50 L CB -0.447 41.551 42.059 -0.101 0.000 1.556 50 L HN 0.414 nan 8.230 nan 0.000 0.423 51 T N -4.573 109.993 114.554 0.018 0.000 2.828 51 T HA 0.065 4.435 4.350 0.033 0.000 0.290 51 T C 1.606 176.341 174.700 0.057 0.000 1.019 51 T CA -0.023 62.094 62.100 0.028 0.000 1.031 51 T CB 1.183 70.063 68.868 0.020 0.000 1.001 51 T HN 0.492 nan 8.240 nan 0.000 0.531 52 T N -1.884 112.705 114.554 0.059 0.000 2.759 52 T HA -0.058 4.312 4.350 0.033 0.000 0.269 52 T C 1.003 175.745 174.700 0.069 0.000 1.042 52 T CA 1.222 63.370 62.100 0.079 0.000 1.140 52 T CB -0.566 68.347 68.868 0.074 0.000 0.864 52 T HN 0.757 nan 8.240 nan 0.000 0.455 56 Q N 1.384 121.231 119.800 0.078 0.000 2.170 56 Q HA -0.178 4.182 4.340 0.033 0.000 0.203 56 Q C 2.177 178.189 176.000 0.020 0.000 0.976 56 Q CA 2.027 57.860 55.803 0.049 0.000 0.858 56 Q CB -0.168 28.600 28.738 0.050 0.000 0.907 56 Q HN 0.848 nan 8.270 nan 0.000 0.433 57 S N -0.497 115.202 115.700 -0.002 0.000 2.474 57 S HA -0.152 4.338 4.470 0.033 0.000 0.235 57 S C 1.017 175.488 174.600 -0.215 0.000 0.997 57 S CA 0.976 59.111 58.200 -0.107 0.000 0.949 57 S CB -0.281 62.827 63.200 -0.153 0.000 0.766 57 S HN 0.467 nan 8.310 nan 0.000 0.517 58 H N 1.050 120.097 119.070 -0.039 0.000 2.524 58 H HA 0.431 5.007 4.556 0.035 0.000 0.280 58 H C 1.616 176.909 175.328 -0.059 0.000 1.018 58 H CA 0.122 56.138 56.048 -0.053 0.000 1.165 58 H CB -0.193 29.526 29.762 -0.071 0.000 1.411 58 H HN 0.531 nan 8.280 nan 0.000 0.569 59 G N 0.658 109.470 108.800 0.020 0.000 2.153 59 G HA2 -0.277 3.703 3.960 0.033 0.000 0.252 59 G HA3 -0.277 3.703 3.960 0.033 0.000 0.252 59 G C 0.280 175.171 174.900 -0.015 0.000 0.994 59 G CA 0.596 45.696 45.100 -0.000 0.000 0.698 59 G HN 0.534 nan 8.290 nan 0.000 0.521 60 V N -3.517 116.381 119.914 -0.028 0.000 3.141 60 V HA 1.083 5.223 4.120 0.033 0.000 0.312 60 V C 0.296 176.334 176.094 -0.094 0.000 1.157 60 V CA -0.334 61.910 62.300 -0.094 0.000 1.041 60 V CB 2.080 33.790 31.823 -0.189 0.000 1.071 60 V HN 1.647 nan 8.190 nan 0.000 0.441 61 G N -0.480 108.236 108.800 -0.140 0.000 2.746 61 G HA2 0.549 4.529 3.960 0.033 0.000 0.297 61 G HA3 0.549 4.529 3.960 0.033 0.000 0.297 61 G C -1.959 172.886 174.900 -0.091 0.000 1.426 61 G CA -0.735 44.321 45.100 -0.073 0.000 0.989 61 G HN 0.808 nan 8.290 nan 0.000 0.520 62 W N 1.161 122.510 121.300 0.082 0.000 2.272 62 W HA 0.510 5.185 4.660 0.026 0.000 0.318 62 W C -0.039 176.631 176.519 0.253 0.000 1.255 62 W CA -0.376 57.072 57.345 0.172 0.000 1.200 62 W CB 1.836 31.370 29.460 0.122 0.000 1.170 62 W HN 0.260 nan 8.180 nan 0.000 0.549 63 V N 4.841 125.081 119.914 0.544 0.000 2.577 63 V HA 0.227 4.366 4.120 0.033 0.000 0.303 63 V C -0.536 175.559 176.094 0.001 0.000 1.042 63 V CA -1.229 61.191 62.300 0.200 0.000 0.872 63 V CB 1.488 33.331 31.823 0.035 0.000 0.998 63 V HN 0.292 nan 8.190 nan 0.000 0.423 64 V N 5.312 124.823 119.914 -0.672 0.000 2.488 64 V HA 0.279 4.419 4.120 0.033 0.000 0.277 64 V C 1.409 177.140 176.094 -0.606 0.000 1.046 64 V CA 1.179 62.682 62.300 -1.328 0.000 0.986 64 V CB 1.756 32.271 31.823 -2.180 0.000 0.989 64 V HN 1.152 nan 8.190 nan 0.000 0.475 65 T N 3.184 117.518 114.554 -0.367 0.000 3.034 65 T HA 0.304 4.674 4.350 0.033 0.000 0.248 65 T C 0.557 175.197 174.700 -0.099 0.000 1.040 65 T CA 0.187 62.232 62.100 -0.091 0.000 1.107 65 T CB 0.161 69.039 68.868 0.017 0.000 0.932 65 T HN 0.659 nan 8.240 nan 0.000 0.474 66 Q N -0.417 119.223 119.800 -0.267 0.000 2.377 66 Q HA 0.563 4.922 4.340 0.033 0.000 0.279 66 Q C -2.140 173.628 176.000 -0.386 0.000 1.049 66 Q CA -0.896 54.746 55.803 -0.268 0.000 0.825 66 Q CB 2.506 31.153 28.738 -0.152 0.000 1.401 66 Q HN 0.356 nan 8.270 nan 0.000 0.404 67 Y N -0.180 120.043 120.300 -0.128 0.000 2.442 67 Y HA 0.714 5.286 4.550 0.035 0.000 0.344 67 Y C -0.611 175.200 175.900 -0.149 0.000 0.976 67 Y CA -0.815 57.208 58.100 -0.127 0.000 1.040 67 Y CB 2.392 40.782 38.460 -0.116 0.000 1.228 67 Y HN 0.666 nan 8.280 nan 0.000 0.451 68 A N 4.640 127.475 122.820 0.025 0.000 2.335 68 A HA 0.834 5.174 4.320 0.033 0.000 0.304 68 A C -1.223 176.215 177.584 -0.242 0.000 1.118 68 A CA -0.556 51.426 52.037 -0.090 0.000 0.757 68 A CB 0.276 19.293 19.000 0.029 0.000 1.188 68 A HN 0.692 nan 8.150 nan 0.000 0.460 69 I N 2.374 122.668 120.570 -0.460 0.000 2.418 69 I HA 0.300 4.490 4.170 0.033 0.000 0.287 69 I C -1.143 174.732 176.117 -0.403 0.000 1.008 69 I CA -0.710 60.334 61.300 -0.427 0.000 1.104 69 I CB 2.087 39.825 38.000 -0.436 0.000 1.264 69 I HN 0.463 nan 8.210 nan 0.000 0.438 70 D N 7.349 127.679 120.400 -0.116 0.000 2.329 70 D HA 0.467 5.127 4.640 0.033 0.000 0.232 70 D C -0.478 175.827 176.300 0.009 0.000 1.088 70 D CA -0.137 53.916 54.000 0.088 0.000 0.835 70 D CB 2.015 42.963 40.800 0.246 0.000 1.078 70 D HN 0.179 nan 8.370 nan 0.000 0.495 71 I N 1.645 122.200 120.570 -0.024 0.000 2.330 71 I HA 0.142 4.332 4.170 0.033 0.000 0.289 71 I C 1.553 177.669 176.117 -0.003 0.000 1.001 71 I CA -0.222 61.048 61.300 -0.049 0.000 1.193 71 I CB 1.789 39.716 38.000 -0.121 0.000 1.345 71 I HN 0.190 nan 8.210 nan 0.000 0.461 72 T N 4.426 118.987 114.554 0.012 0.000 2.866 72 T HA 0.198 4.568 4.350 0.033 0.000 0.250 72 T C 0.964 175.670 174.700 0.009 0.000 1.033 72 T CA 0.728 62.841 62.100 0.022 0.000 1.145 72 T CB 0.183 69.071 68.868 0.033 0.000 0.866 72 T HN 0.473 nan 8.240 nan 0.000 0.434 76 R N 0.497 120.992 120.500 -0.008 0.000 2.549 76 R HA 0.449 4.809 4.340 0.033 0.000 0.267 76 R C 0.093 176.389 176.300 -0.006 0.000 1.045 76 R CA -0.949 55.149 56.100 -0.003 0.000 1.115 76 R CB 0.878 31.180 30.300 0.002 0.000 1.121 76 R HN 0.518 nan 8.270 nan 0.000 0.543 77 Q N 1.554 121.355 119.800 0.002 0.000 2.286 77 Q HA -0.137 4.223 4.340 0.033 0.000 0.290 77 Q C -0.678 175.322 176.000 0.001 0.000 1.049 77 Q CA 0.660 56.466 55.803 0.005 0.000 0.923 77 Q CB 0.336 29.097 28.738 0.038 0.000 1.183 77 Q HN 0.544 nan 8.270 nan 0.000 0.383 78 D N 1.346 121.736 120.400 -0.015 0.000 3.079 78 D HA -0.200 4.460 4.640 0.033 0.000 0.214 78 D C -0.557 175.727 176.300 -0.027 0.000 1.145 78 D CA 1.351 55.339 54.000 -0.021 0.000 0.958 78 D CB -0.822 39.978 40.800 0.001 0.000 1.117 78 D HN 0.756 nan 8.370 nan 0.000 0.416 79 E N 0.411 120.596 120.200 -0.024 0.000 2.313 79 E HA 0.336 4.706 4.350 0.033 0.000 0.276 79 E C -0.385 176.200 176.600 -0.027 0.000 1.031 79 E CA -0.496 55.894 56.400 -0.017 0.000 0.857 79 E CB 1.065 30.761 29.700 -0.007 0.000 1.040 79 E HN -0.102 nan 8.360 nan 0.000 0.408 80 V N 6.353 126.254 119.914 -0.022 0.000 2.334 80 V HA 0.137 4.277 4.120 0.033 0.000 0.267 80 V C 0.170 176.266 176.094 0.004 0.000 1.040 80 V CA -0.512 61.774 62.300 -0.024 0.000 0.866 80 V CB 0.477 32.283 31.823 -0.027 0.000 1.019 80 V HN 0.508 nan 8.190 nan 0.000 0.468 81 V N 2.506 122.438 119.914 0.030 0.000 2.837 81 V HA 0.692 4.832 4.120 0.033 0.000 0.310 81 V C 0.184 176.314 176.094 0.059 0.000 1.059 81 V CA -0.274 62.054 62.300 0.046 0.000 1.004 81 V CB 1.710 33.566 31.823 0.054 0.000 1.045 81 V HN 0.665 nan 8.190 nan 0.000 0.465 82 T N 4.854 119.439 114.554 0.052 0.000 2.758 82 T HA 0.690 5.060 4.350 0.033 0.000 0.285 82 T C -0.426 174.326 174.700 0.086 0.000 0.981 82 T CA 0.097 62.229 62.100 0.053 0.000 0.965 82 T CB 0.671 69.555 68.868 0.026 0.000 0.927 82 T HN 0.571 nan 8.240 nan 0.000 0.448 83 I N 3.296 123.925 120.570 0.099 0.000 2.330 83 I HA 0.571 4.761 4.170 0.033 0.000 0.289 83 I C 0.365 176.590 176.117 0.180 0.000 1.001 83 I CA -0.484 60.902 61.300 0.143 0.000 1.193 83 I CB 1.114 39.184 38.000 0.116 0.000 1.345 83 I HN 0.667 nan 8.210 nan 0.000 0.461 84 A N 5.791 128.767 122.820 0.260 0.000 2.324 84 A HA 0.896 5.236 4.320 0.033 0.000 0.330 84 A C -0.831 176.997 177.584 0.407 0.000 1.165 84 A CA -0.671 51.532 52.037 0.277 0.000 0.813 84 A CB 1.634 20.759 19.000 0.208 0.000 1.197 84 A HN 0.528 nan 8.150 nan 0.000 0.484 85 V N 2.328 122.414 119.914 0.288 0.000 2.925 85 V HA 0.868 5.008 4.120 0.033 0.000 0.311 85 V C -0.747 175.375 176.094 0.046 0.000 1.104 85 V CA -0.742 61.603 62.300 0.074 0.000 0.954 85 V CB 2.065 33.851 31.823 -0.061 0.000 1.022 85 V HN 1.069 nan 8.190 nan 0.000 0.427 86 R N 3.431 123.861 120.500 -0.116 0.000 2.522 86 R HA 0.564 4.924 4.340 0.033 0.000 0.283 86 R C -0.270 175.854 176.300 -0.294 0.000 1.074 86 R CA -0.137 55.916 56.100 -0.079 0.000 0.925 86 R CB 1.867 32.275 30.300 0.178 0.000 1.205 86 R HN 0.960 nan 8.270 nan 0.000 0.436 87 G N 1.875 110.474 108.800 -0.334 0.000 2.915 87 G HA2 0.109 4.089 3.960 0.033 0.000 0.298 87 G HA3 0.109 4.089 3.960 0.033 0.000 0.298 87 G C 0.413 175.259 174.900 -0.089 0.000 0.837 87 G CA -0.386 44.467 45.100 -0.412 0.000 1.752 87 G HN 0.676 nan 8.290 nan 0.000 0.526 88 S N 0.670 116.348 115.700 -0.037 0.000 2.368 88 S HA 0.232 4.722 4.470 0.033 0.000 0.225 88 S C 1.349 176.086 174.600 0.228 0.000 1.030 88 S CA 1.250 59.533 58.200 0.138 0.000 0.999 88 S CB 0.087 63.418 63.200 0.217 0.000 0.844 88 S HN 1.028 nan 8.310 nan 0.000 0.459 89 A N -0.113 122.881 122.820 0.290 0.000 2.581 89 A HA 0.732 5.072 4.320 0.033 0.000 0.290 89 A C -1.787 176.044 177.584 0.411 0.000 1.119 89 A CA -0.906 51.319 52.037 0.314 0.000 0.670 89 A CB 0.851 19.988 19.000 0.229 0.000 1.280 89 A HN 0.494 nan 8.150 nan 0.000 0.425 90 Y N -0.271 120.128 120.300 0.165 0.000 2.592 90 Y HA 0.745 5.323 4.550 0.048 0.000 0.334 90 Y C -0.808 175.184 175.900 0.153 0.000 1.136 90 Y CA -1.100 57.112 58.100 0.187 0.000 1.042 90 Y CB 0.741 39.314 38.460 0.188 0.000 1.325 90 Y HN 0.988 nan 8.280 nan 0.000 0.457 91 N N 0.769 119.587 118.700 0.197 0.000 3.002 91 N HA 0.581 5.341 4.740 0.033 0.000 0.331 91 N C -2.619 173.000 175.510 0.182 0.000 1.384 91 N CA -2.486 50.619 53.050 0.091 0.000 0.780 91 N CB 0.824 39.401 38.487 0.151 0.000 1.492 91 N HN 0.381 nan 8.380 nan 0.000 0.608 92 P HA -0.059 nan 4.420 nan 0.000 0.216 92 P C 0.295 177.357 177.300 -0.396 0.000 1.150 92 P CA 1.714 64.716 63.100 -0.164 0.000 0.843 92 P CB -0.060 31.475 31.700 -0.275 0.000 0.787 93 Y N -4.099 116.175 120.300 -0.043 0.000 2.430 93 Y HA 0.314 4.871 4.550 0.011 0.000 0.254 93 Y C 0.544 176.106 175.900 -0.563 0.000 1.088 93 Y CA -0.282 57.601 58.100 -0.362 0.000 1.267 93 Y CB 0.314 38.405 38.460 -0.616 0.000 1.204 93 Y HN -0.227 nan 8.280 nan 0.000 0.515 94 F N -0.082 120.067 119.950 0.331 0.000 2.551 94 F HA 0.741 5.275 4.527 0.011 0.000 0.316 94 F C -0.125 175.897 175.800 0.369 0.000 1.089 94 F CA -1.757 56.439 58.000 0.327 0.000 0.915 94 F CB 1.407 40.555 39.000 0.247 0.000 1.186 94 F HN -0.255 nan 8.300 nan 0.000 0.456 95 A N 2.100 125.279 122.820 0.598 0.000 2.330 95 A HA 0.646 4.986 4.320 0.033 0.000 0.327 95 A C -2.130 175.703 177.584 0.415 0.000 1.155 95 A CA -0.602 51.701 52.037 0.444 0.000 0.803 95 A CB 0.666 19.809 19.000 0.239 0.000 1.208 95 A HN 0.712 nan 8.150 nan 0.000 0.477 96 Y N 2.506 122.911 120.300 0.175 0.000 2.356 96 Y HA 0.588 5.164 4.550 0.043 0.000 0.334 96 Y C 0.121 176.023 175.900 0.003 0.000 0.958 96 Y CA -0.536 57.632 58.100 0.113 0.000 1.196 96 Y CB 0.814 39.332 38.460 0.097 0.000 1.137 96 Y HN 0.744 nan 8.280 nan 0.000 0.485 97 R N 4.992 125.281 120.500 -0.351 0.000 2.534 97 R HA 0.457 4.817 4.340 0.033 0.000 0.301 97 R C -1.229 174.637 176.300 -0.723 0.000 0.961 97 R CA -0.489 55.281 56.100 -0.550 0.000 0.871 97 R CB 1.193 31.161 30.300 -0.555 0.000 1.170 97 R HN 0.784 nan 8.270 nan 0.000 0.446 98 E N 3.195 122.908 120.200 -0.811 0.000 2.207 98 E HA 0.407 4.777 4.350 0.033 0.000 0.270 98 E C -1.339 174.663 176.600 -0.996 0.000 0.927 98 E CA -0.664 55.227 56.400 -0.848 0.000 0.799 98 E CB 1.687 30.945 29.700 -0.735 0.000 1.172 98 E HN 0.325 nan 8.360 nan 0.000 0.404 99 F N 0.901 120.410 119.950 -0.735 0.000 2.578 99 F HA 0.461 5.008 4.527 0.033 0.000 0.311 99 F C -0.801 174.714 175.800 -0.475 0.000 1.094 99 F CA -0.863 56.911 58.000 -0.378 0.000 0.923 99 F CB 1.437 40.308 39.000 -0.215 0.000 1.230 99 F HN 0.303 nan 8.300 nan 0.000 0.450 100 W N 4.276 125.731 121.300 0.258 0.000 2.739 100 W HA 0.559 5.238 4.660 0.032 0.000 0.331 100 W C -1.325 175.264 176.519 0.117 0.000 1.049 100 W CA -0.716 56.749 57.345 0.200 0.000 1.234 100 W CB 2.239 31.786 29.460 0.146 0.000 1.404 100 W HN 0.136 nan 8.180 nan 0.000 0.477 101 I N 4.021 124.744 120.570 0.256 0.000 2.355 101 I HA 0.424 4.614 4.170 0.033 0.000 0.288 101 I C 0.137 176.335 176.117 0.135 0.000 0.999 101 I CA -0.994 60.389 61.300 0.138 0.000 1.163 101 I CB 1.190 39.212 38.000 0.037 0.000 1.316 101 I HN 0.383 nan 8.210 nan 0.000 0.454 102 R N 3.263 123.830 120.500 0.112 0.000 2.803 102 R HA 0.417 4.777 4.340 0.033 0.000 0.276 102 R C -0.569 175.758 176.300 0.046 0.000 0.978 102 R CA -0.926 55.221 56.100 0.078 0.000 0.939 102 R CB 2.052 32.392 30.300 0.067 0.000 1.179 102 R HN 0.590 nan 8.270 nan 0.000 0.472 103 D N 0.870 121.289 120.400 0.031 0.000 2.414 103 D HA 0.090 4.750 4.640 0.033 0.000 0.251 103 D C 0.896 177.202 176.300 0.010 0.000 1.252 103 D CA -0.338 53.673 54.000 0.018 0.000 0.999 103 D CB 0.350 41.158 40.800 0.012 0.000 1.093 103 D HN 0.460 nan 8.370 nan 0.000 0.515 104 A N -0.213 122.609 122.820 0.003 0.000 1.978 104 A HA -0.194 4.146 4.320 0.033 0.000 0.220 104 A C 1.557 179.137 177.584 -0.007 0.000 1.170 104 A CA 1.649 53.685 52.037 -0.003 0.000 0.636 104 A CB -0.612 18.384 19.000 -0.006 0.000 0.810 104 A HN 0.588 nan 8.150 nan 0.000 0.448 105 D N -1.426 118.971 120.400 -0.005 0.000 2.355 105 D HA 0.202 4.862 4.640 0.033 0.000 0.218 105 D C 1.362 177.655 176.300 -0.012 0.000 1.004 105 D CA 1.098 55.092 54.000 -0.009 0.000 0.880 105 D CB 0.037 40.833 40.800 -0.007 0.000 0.911 105 D HN 0.628 nan 8.370 nan 0.000 0.528 106 G N 1.417 110.212 108.800 -0.008 0.000 2.132 106 G HA2 -0.278 3.702 3.960 0.033 0.000 0.234 106 G HA3 -0.278 3.702 3.960 0.033 0.000 0.234 106 G C 0.120 175.018 174.900 -0.003 0.000 0.989 106 G CA -0.275 44.818 45.100 -0.012 0.000 0.676 106 G HN 0.333 nan 8.290 nan 0.000 0.522 107 Q N 0.006 119.810 119.800 0.008 0.000 2.314 107 Q HA 0.350 4.710 4.340 0.033 0.000 0.258 107 Q C 0.508 176.531 176.000 0.039 0.000 0.954 107 Q CA -0.203 55.610 55.803 0.016 0.000 0.890 107 Q CB 0.942 29.688 28.738 0.013 0.000 1.210 107 Q HN 0.534 nan 8.270 nan 0.000 0.410 108 Q N 2.923 122.756 119.800 0.056 0.000 2.271 108 Q HA 0.023 4.383 4.340 0.033 0.000 0.273 108 Q C -0.064 175.981 176.000 0.077 0.000 1.051 108 Q CA 0.050 55.912 55.803 0.100 0.000 0.901 108 Q CB 0.533 29.351 28.738 0.134 0.000 1.174 108 Q HN 0.747 nan 8.270 nan 0.000 0.385 109 L N 2.730 123.998 121.223 0.075 0.000 2.269 109 L HA 0.409 4.769 4.340 0.033 0.000 0.200 109 L C 0.483 177.372 176.870 0.032 0.000 1.069 109 L CA 0.315 55.178 54.840 0.040 0.000 0.804 109 L CB 0.185 42.257 42.059 0.023 0.000 0.987 109 L HN 0.636 nan 8.230 nan 0.000 0.468 110 A N -1.272 121.579 122.820 0.050 0.000 2.515 110 A HA 0.589 4.929 4.320 0.033 0.000 0.298 110 A C -2.135 175.511 177.584 0.103 0.000 1.059 110 A CA -0.253 51.798 52.037 0.024 0.000 0.698 110 A CB 1.399 20.351 19.000 -0.079 0.000 1.289 110 A HN 0.106 nan 8.150 nan 0.000 0.404 111 Y N 1.799 122.042 120.300 -0.095 0.000 2.361 111 Y HA 0.742 5.311 4.550 0.031 0.000 0.337 111 Y C -1.349 174.428 175.900 -0.205 0.000 0.965 111 Y CA -1.290 56.696 58.100 -0.190 0.000 1.091 111 Y CB 1.237 39.624 38.460 -0.122 0.000 1.182 111 Y HN 0.573 nan 8.280 nan 0.000 0.450 112 I N 6.171 126.330 120.570 -0.686 0.000 2.436 112 I HA 0.425 4.615 4.170 0.033 0.000 0.289 112 I C -0.454 175.307 176.117 -0.593 0.000 1.010 112 I CA -0.808 60.172 61.300 -0.533 0.000 1.098 112 I CB 2.331 40.134 38.000 -0.327 0.000 1.266 112 I HN 0.705 nan 8.210 nan 0.000 0.434 113 T N 1.772 116.039 114.554 -0.479 0.000 2.918 113 T HA 0.833 5.203 4.350 0.033 0.000 0.286 113 T C -0.271 174.412 174.700 -0.029 0.000 1.026 113 T CA -0.701 61.193 62.100 -0.344 0.000 1.031 113 T CB 1.844 70.589 68.868 -0.205 0.000 1.046 113 T HN 0.677 nan 8.240 nan 0.000 0.479 114 S N 1.245 116.924 115.700 -0.035 0.000 2.547 114 S HA 0.689 5.179 4.470 0.033 0.000 0.270 114 S C -1.472 173.178 174.600 0.083 0.000 1.150 114 S CA -1.091 57.129 58.200 0.033 0.000 0.850 114 S CB 1.347 64.675 63.200 0.212 0.000 1.118 114 S HN 0.729 nan 8.310 nan 0.000 0.461 115 I N 1.511 122.053 120.570 -0.046 0.000 2.406 115 I HA 0.512 4.702 4.170 0.033 0.000 0.290 115 I C -1.381 174.715 176.117 -0.034 0.000 0.999 115 I CA -0.508 60.857 61.300 0.109 0.000 1.124 115 I CB 1.267 39.303 38.000 0.060 0.000 1.289 115 I HN 0.843 nan 8.210 nan 0.000 0.441 116 W N 5.842 127.246 121.300 0.175 0.000 2.736 116 W HA 0.690 5.367 4.660 0.028 0.000 0.335 116 W C -0.032 176.737 176.519 0.418 0.000 1.059 116 W CA -0.698 56.783 57.345 0.227 0.000 1.226 116 W CB 1.670 31.192 29.460 0.103 0.000 1.416 116 W HN 0.340 nan 8.180 nan 0.000 0.505 121 Q N 2.091 121.886 119.800 -0.009 0.000 2.224 121 Q HA -0.060 4.300 4.340 0.033 0.000 0.203 121 Q C 2.029 178.042 176.000 0.020 0.000 0.970 121 Q CA 2.190 58.003 55.803 0.017 0.000 0.865 121 Q CB -0.443 28.311 28.738 0.026 0.000 0.922 121 Q HN 0.954 nan 8.270 nan 0.000 0.445 122 T N -1.964 112.596 114.554 0.009 0.000 2.818 122 T HA -0.073 4.297 4.350 0.033 0.000 0.246 122 T C 2.061 176.767 174.700 0.010 0.000 1.036 122 T CA 1.536 63.642 62.100 0.010 0.000 1.160 122 T CB -0.825 68.046 68.868 0.004 0.000 0.869 122 T HN 0.309 nan 8.240 nan 0.000 0.419 123 T N -0.556 114.001 114.554 0.005 0.000 3.085 123 T HA 0.100 4.470 4.350 0.033 0.000 0.263 123 T C 1.044 175.748 174.700 0.007 0.000 1.127 123 T CA 0.186 62.289 62.100 0.005 0.000 1.103 123 T CB -0.451 68.419 68.868 0.003 0.000 0.921 123 T HN 0.355 nan 8.240 nan 0.000 0.510 124 R N 0.046 120.549 120.500 0.006 0.000 3.875 124 R HA -0.114 4.245 4.340 0.033 0.000 0.321 124 R C -0.346 175.955 176.300 0.001 0.000 1.196 124 R CA 0.614 56.718 56.100 0.007 0.000 0.868 124 R CB -2.699 27.612 30.300 0.018 0.000 1.333 124 R HN 0.498 nan 8.270 nan 0.000 0.522 125 R N -0.278 120.220 120.500 -0.004 0.000 2.854 125 R HA 0.656 5.016 4.340 0.033 0.000 0.271 125 R C 0.806 177.099 176.300 -0.011 0.000 0.996 125 R CA -0.775 55.321 56.100 -0.006 0.000 0.961 125 R CB 1.401 31.698 30.300 -0.004 0.000 1.182 125 R HN 0.199 nan 8.270 nan 0.000 0.479 126 I N 1.938 122.499 120.570 -0.015 0.000 2.556 126 I HA 0.217 4.407 4.170 0.033 0.000 0.284 126 I C 0.699 176.838 176.117 0.037 0.000 1.114 126 I CA 0.060 61.353 61.300 -0.012 0.000 1.418 126 I CB 0.601 38.574 38.000 -0.045 0.000 1.394 126 I HN 0.446 nan 8.210 nan 0.000 0.552 127 V N 3.325 123.265 119.914 0.042 0.000 3.113 127 V HA 0.522 4.661 4.120 0.033 0.000 0.316 127 V C -0.111 175.994 176.094 0.020 0.000 1.125 127 V CA -1.305 61.035 62.300 0.067 0.000 1.026 127 V CB 1.588 33.397 31.823 -0.024 0.000 1.080 127 V HN 0.572 nan 8.190 nan 0.000 0.444 128 K N 1.248 121.566 120.400 -0.137 0.000 2.355 128 K HA 0.400 4.740 4.320 0.033 0.000 0.270 128 K C -0.331 176.111 176.600 -0.263 0.000 1.003 128 K CA -0.081 55.946 56.287 -0.433 0.000 0.957 128 K CB 0.638 32.853 32.500 -0.475 0.000 0.939 128 K HN 0.579 nan 8.250 nan 0.000 0.482 129 I N 4.115 124.543 120.570 -0.236 0.000 2.587 129 I HA -0.065 4.125 4.170 0.033 0.000 0.284 129 I C 0.349 176.366 176.117 -0.166 0.000 1.134 129 I CA -0.043 61.151 61.300 -0.177 0.000 1.410 129 I CB 0.095 38.091 38.000 -0.006 0.000 1.392 129 I HN 0.291 nan 8.210 nan 0.000 0.545 130 L N 9.901 130.998 121.223 -0.210 0.000 2.433 130 L HA 0.106 4.466 4.340 0.033 0.000 0.275 130 L C -0.920 175.846 176.870 -0.174 0.000 1.128 130 L CA -1.252 53.478 54.840 -0.184 0.000 0.875 130 L CB 0.224 42.148 42.059 -0.225 0.000 1.171 130 L HN 0.473 nan 8.230 nan 0.000 0.463 131 P HA -0.225 nan 4.420 nan 0.000 0.218 131 P C 1.037 178.239 177.300 -0.164 0.000 1.148 131 P CA 1.225 64.236 63.100 -0.150 0.000 0.822 131 P CB 0.102 31.771 31.700 -0.051 0.000 0.784 132 E N 0.846 120.950 120.200 -0.159 0.000 2.265 132 E HA -0.138 4.232 4.350 0.033 0.000 0.196 132 E C 1.894 178.364 176.600 -0.216 0.000 0.996 132 E CA 0.934 57.228 56.400 -0.177 0.000 0.832 132 E CB -1.181 28.414 29.700 -0.174 0.000 0.756 132 E HN 0.346 nan 8.360 nan 0.000 0.491 133 L N 1.089 122.188 121.223 -0.206 0.000 2.558 133 L HA 0.053 4.413 4.340 0.033 0.000 0.225 133 L C 2.255 179.136 176.870 0.017 0.000 1.128 133 L CA 0.450 55.225 54.840 -0.108 0.000 0.868 133 L CB 0.109 42.120 42.059 -0.080 0.000 1.006 133 L HN 0.075 nan 8.230 nan 0.000 0.454 134 V N -5.045 114.819 119.914 -0.084 0.000 3.219 134 V HA 0.316 4.456 4.120 0.033 0.000 0.240 134 V C 2.486 178.475 176.094 -0.175 0.000 1.222 134 V CA 0.620 62.878 62.300 -0.070 0.000 1.181 134 V CB -0.122 31.499 31.823 -0.337 0.000 0.941 134 V HN 0.084 nan 8.190 nan 0.000 0.471 135 A N 1.794 124.488 122.820 -0.210 0.000 1.915 135 A HA -0.145 4.195 4.320 0.033 0.000 0.220 135 A C 0.668 178.173 177.584 -0.132 0.000 1.198 135 A CA 2.808 54.773 52.037 -0.121 0.000 0.647 135 A CB -2.198 16.746 19.000 -0.093 0.000 0.825 135 A HN 0.605 nan 8.150 nan 0.000 0.456 136 P HA -0.151 nan 4.420 nan 0.000 0.219 136 P C 0.561 177.713 177.300 -0.247 0.000 1.146 136 P CA 1.080 64.007 63.100 -0.288 0.000 0.808 136 P CB -0.204 31.246 31.700 -0.417 0.000 0.779 137 Y N -0.722 119.534 120.300 -0.073 0.000 2.561 137 Y HA 0.006 4.575 4.550 0.031 0.000 0.291 137 Y C 1.067 176.955 175.900 -0.019 0.000 1.141 137 Y CA 0.202 58.260 58.100 -0.070 0.000 1.303 137 Y CB -1.180 37.207 38.460 -0.122 0.000 1.015 137 Y HN 0.037 nan 8.280 nan 0.000 0.547 138 Q N -0.352 119.519 119.800 0.118 0.000 2.487 138 Q HA -0.177 4.183 4.340 0.033 0.000 0.279 138 Q C -0.298 175.796 176.000 0.157 0.000 1.228 138 Q CA 0.444 56.313 55.803 0.110 0.000 0.873 138 Q CB -2.096 26.691 28.738 0.081 0.000 1.260 138 Q HN 0.287 nan 8.270 nan 0.000 0.471 139 S N 0.844 116.675 115.700 0.220 0.000 2.564 139 S HA 0.138 4.628 4.470 0.033 0.000 0.278 139 S C 0.311 175.102 174.600 0.318 0.000 1.333 139 S CA -0.425 57.949 58.200 0.289 0.000 1.048 139 S CB 1.229 64.668 63.200 0.397 0.000 0.900 139 S HN 0.318 nan 8.310 nan 0.000 0.505 140 E N 1.857 122.184 120.200 0.211 0.000 2.259 140 E HA 0.237 4.607 4.350 0.033 0.000 0.281 140 E C -0.534 176.033 176.600 -0.056 0.000 1.037 140 E CA -0.444 56.014 56.400 0.095 0.000 0.854 140 E CB 0.803 30.547 29.700 0.073 0.000 1.051 140 E HN 0.395 nan 8.360 nan 0.000 0.409 141 V N 6.033 125.823 119.914 -0.207 0.000 2.614 141 V HA 0.335 4.475 4.120 0.033 0.000 0.291 141 V C -0.282 175.654 176.094 -0.263 0.000 1.049 141 V CA 0.021 62.000 62.300 -0.535 0.000 1.038 141 V CB 0.962 32.493 31.823 -0.486 0.000 0.980 141 V HN 0.514 nan 8.190 nan 0.000 0.481 142 V N 4.087 123.847 119.914 -0.255 0.000 3.130 142 V HA 0.646 4.786 4.120 0.033 0.000 0.310 142 V C 0.421 176.466 176.094 -0.082 0.000 1.158 142 V CA -0.691 61.538 62.300 -0.119 0.000 1.029 142 V CB 1.823 33.600 31.823 -0.076 0.000 1.057 142 V HN 0.785 nan 8.190 nan 0.000 0.436 143 K N 0.081 120.457 120.400 -0.039 0.000 2.063 143 K HA 0.138 4.478 4.320 0.033 0.000 0.204 143 K C 1.018 177.631 176.600 0.023 0.000 1.039 143 K CA 0.830 57.115 56.287 -0.003 0.000 0.957 143 K CB 0.063 32.563 32.500 0.000 0.000 0.764 143 K HN 0.516 nan 8.250 nan 0.000 0.447 144 R N 1.607 122.107 120.500 -0.001 0.000 2.207 144 R HA 0.223 4.583 4.340 0.033 0.000 0.334 144 R C -0.689 175.589 176.300 -0.038 0.000 1.013 144 R CA -0.516 55.579 56.100 -0.008 0.000 0.858 144 R CB -0.482 29.802 30.300 -0.026 0.000 1.094 144 R HN 0.154 nan 8.270 nan 0.000 0.457 145 I N 6.246 126.803 120.570 -0.021 0.000 2.575 145 I HA 0.358 4.548 4.170 0.033 0.000 0.285 145 I C -1.843 174.162 176.117 -0.186 0.000 1.085 145 I CA -2.187 59.074 61.300 -0.064 0.000 1.403 145 I CB 1.257 39.294 38.000 0.063 0.000 1.409 145 I HN 0.643 nan 8.210 nan 0.000 0.557 146 P HA 0.143 nan 4.420 nan 0.000 0.265 146 P C -1.200 175.972 177.300 -0.212 0.000 1.193 146 P CA 0.018 62.890 63.100 -0.380 0.000 0.765 146 P CB 0.290 31.505 31.700 -0.809 0.000 0.823 147 R N 2.277 122.698 120.500 -0.132 0.000 2.308 147 R HA 0.388 4.748 4.340 0.033 0.000 0.305 147 R C -0.497 175.784 176.300 -0.032 0.000 1.053 147 R CA -0.779 55.268 56.100 -0.088 0.000 0.957 147 R CB 0.310 30.565 30.300 -0.075 0.000 1.022 147 R HN 0.333 nan 8.270 nan 0.000 0.461 148 L N 4.858 126.072 121.223 -0.015 0.000 2.325 148 L HA 0.382 4.742 4.340 0.033 0.000 0.279 148 L C -1.903 174.973 176.870 0.011 0.000 1.054 148 L CA -2.154 52.702 54.840 0.027 0.000 0.804 148 L CB 0.642 42.721 42.059 0.034 0.000 1.200 148 L HN 0.468 nan 8.230 nan 0.000 0.436 149 P HA 0.159 nan 4.420 nan 0.000 0.267 149 P C -0.486 176.827 177.300 0.022 0.000 1.209 149 P CA -0.239 62.877 63.100 0.027 0.000 0.763 149 P CB 0.363 32.086 31.700 0.039 0.000 0.816 150 R N 4.030 124.532 120.500 0.003 0.000 2.590 150 R HA 0.222 4.582 4.340 0.033 0.000 0.274 150 R C -1.876 174.433 176.300 0.015 0.000 1.061 150 R CA -1.190 54.907 56.100 -0.004 0.000 1.081 150 R CB -0.466 29.827 30.300 -0.012 0.000 0.984 150 R HN 0.412 nan 8.270 nan 0.000 0.448 151 P HA 0.049 nan 4.420 nan 0.000 0.272 151 P C -0.129 177.197 177.300 0.044 0.000 1.240 151 P CA -0.201 62.921 63.100 0.038 0.000 0.791 151 P CB 0.451 32.165 31.700 0.024 0.000 0.978 152 I N 0.427 121.036 120.570 0.065 0.000 2.683 152 I HA -0.066 4.124 4.170 0.033 0.000 0.286 152 I C 1.109 177.266 176.117 0.065 0.000 1.175 152 I CA 0.373 61.704 61.300 0.052 0.000 1.429 152 I CB 0.094 38.125 38.000 0.050 0.000 1.371 152 I HN 0.295 nan 8.210 nan 0.000 0.569 153 S N 7.051 122.773 115.700 0.036 0.000 2.466 153 S HA 0.083 4.573 4.470 0.033 0.000 0.286 153 S C -0.237 174.394 174.600 0.051 0.000 1.221 153 S CA -0.493 57.735 58.200 0.047 0.000 1.091 153 S CB -0.226 62.984 63.200 0.017 0.000 0.956 153 S HN 0.335 nan 8.310 nan 0.000 0.501 154 F N 5.441 125.378 119.950 -0.022 0.000 2.578 154 F HA 0.280 4.826 4.527 0.032 0.000 0.376 154 F C 0.521 176.286 175.800 -0.057 0.000 1.085 154 F CA 0.502 58.481 58.000 -0.035 0.000 1.260 154 F CB 0.437 39.414 39.000 -0.039 0.000 1.095 154 F HN 0.509 nan 8.300 nan 0.000 0.573 155 E N 4.551 124.277 120.200 -0.791 0.000 2.314 155 E HA 0.453 4.823 4.350 0.033 0.000 0.272 155 E C -0.880 175.257 176.600 -0.770 0.000 0.884 155 E CA -0.986 55.104 56.400 -0.516 0.000 0.753 155 E CB 1.727 31.260 29.700 -0.278 0.000 1.213 155 E HN 0.697 nan 8.360 nan 0.000 0.432 156 A N 1.649 124.267 122.820 -0.337 0.000 2.445 156 A HA 0.476 4.815 4.320 0.033 0.000 0.242 156 A C 0.530 178.008 177.584 -0.178 0.000 1.075 156 A CA 0.324 52.256 52.037 -0.176 0.000 0.777 156 A CB -0.057 18.943 19.000 0.000 0.000 1.013 156 A HN 0.643 nan 8.150 nan 0.000 0.493 157 T N -1.611 112.870 114.554 -0.121 0.000 2.831 157 T HA 0.488 4.858 4.350 0.033 0.000 0.287 157 T C -0.023 174.657 174.700 -0.034 0.000 1.070 157 T CA -0.359 61.688 62.100 -0.089 0.000 1.010 157 T CB 1.161 69.965 68.868 -0.107 0.000 1.264 157 T HN 0.376 nan 8.240 nan 0.000 0.532 158 D N 0.926 121.309 120.400 -0.030 0.000 2.310 158 D HA 0.031 4.691 4.640 0.033 0.000 0.212 158 D C 1.745 178.042 176.300 -0.006 0.000 0.965 158 D CA 1.653 55.645 54.000 -0.014 0.000 0.879 158 D CB -0.196 40.596 40.800 -0.014 0.000 0.921 158 D HN 0.825 nan 8.370 nan 0.000 0.510 159 T N -2.944 111.604 114.554 -0.010 0.000 3.174 159 T HA 0.122 4.492 4.350 0.033 0.000 0.269 159 T C 0.556 175.259 174.700 0.006 0.000 1.017 159 T CA -0.478 61.617 62.100 -0.007 0.000 0.899 159 T CB -0.173 68.684 68.868 -0.019 0.000 1.077 159 T HN -0.268 nan 8.240 nan 0.000 0.552 160 T N 3.500 118.076 114.554 0.037 0.000 2.829 160 T HA 0.292 4.662 4.350 0.033 0.000 0.293 160 T C 0.249 174.999 174.700 0.084 0.000 0.970 160 T CA 0.128 62.295 62.100 0.111 0.000 1.168 160 T CB -0.065 68.930 68.868 0.212 0.000 0.911 160 T HN 0.400 nan 8.240 nan 0.000 0.535 161 I N 3.533 124.142 120.570 0.066 0.000 2.331 161 I HA 0.280 4.470 4.170 0.033 0.000 0.292 161 I C 0.565 176.687 176.117 0.009 0.000 0.998 161 I CA -0.357 60.954 61.300 0.018 0.000 1.267 161 I CB 1.203 39.197 38.000 -0.010 0.000 1.386 161 I HN 0.493 nan 8.210 nan 0.000 0.476 162 T N 6.320 120.845 114.554 -0.049 0.000 2.848 162 T HA 0.481 4.851 4.350 0.033 0.000 0.285 162 T C -0.616 173.980 174.700 -0.173 0.000 0.995 162 T CA -0.894 61.101 62.100 -0.175 0.000 0.970 162 T CB 1.461 70.206 68.868 -0.205 0.000 0.976 162 T HN 0.451 nan 8.240 nan 0.000 0.441 163 K N 3.428 123.701 120.400 -0.212 0.000 2.468 163 K HA 0.504 4.844 4.320 0.033 0.000 0.252 163 K C -2.871 173.455 176.600 -0.456 0.000 0.932 163 K CA -2.083 54.023 56.287 -0.302 0.000 0.794 163 K CB 2.714 35.036 32.500 -0.297 0.000 1.241 163 K HN 0.296 nan 8.250 nan 0.000 0.428 164 P HA 0.265 nan 4.420 nan 0.000 0.286 164 P C -1.458 175.359 177.300 -0.805 0.000 1.261 164 P CA -0.357 62.428 63.100 -0.526 0.000 0.821 164 P CB 0.617 32.083 31.700 -0.389 0.000 1.013 165 Y N -0.161 119.843 120.300 -0.494 0.000 2.470 165 Y HA 0.357 4.928 4.550 0.034 0.000 0.341 165 Y C 0.406 175.919 175.900 -0.646 0.000 1.021 165 Y CA -0.569 57.221 58.100 -0.515 0.000 1.025 165 Y CB 1.665 39.622 38.460 -0.838 0.000 1.266 165 Y HN 0.398 nan 8.280 nan 0.000 0.448 166 H N 0.596 119.573 119.070 -0.157 0.000 2.467 166 H HA 0.495 5.071 4.556 0.033 0.000 0.331 166 H C -0.694 174.575 175.328 -0.098 0.000 1.120 166 H CA -0.830 55.120 56.048 -0.163 0.000 1.270 166 H CB 1.214 30.903 29.762 -0.121 0.000 1.466 166 H HN 0.375 nan 8.280 nan 0.000 0.504 167 V N 4.732 124.634 119.914 -0.020 0.000 2.439 167 V HA 0.133 4.273 4.120 0.033 0.000 0.271 167 V C 0.696 176.863 176.094 0.121 0.000 1.040 167 V CA -0.117 62.245 62.300 0.104 0.000 1.002 167 V CB -0.191 31.677 31.823 0.076 0.000 1.000 167 V HN 0.691 nan 8.190 nan 0.000 0.477 168 R N 2.669 123.297 120.500 0.213 0.000 2.546 168 R HA 0.305 4.665 4.340 0.033 0.000 0.266 168 R C 0.950 177.474 176.300 0.373 0.000 1.086 168 R CA -0.608 55.624 56.100 0.221 0.000 1.160 168 R CB 0.633 31.018 30.300 0.140 0.000 1.138 168 R HN 0.632 nan 8.270 nan 0.000 0.567 169 F N 1.001 121.085 119.950 0.224 0.000 2.095 169 F HA -0.189 4.358 4.527 0.034 0.000 0.298 169 F C 1.366 177.268 175.800 0.169 0.000 1.104 169 F CA 1.575 59.653 58.000 0.130 0.000 1.232 169 F CB -0.031 38.919 39.000 -0.084 0.000 0.987 169 F HN 0.391 nan 8.300 nan 0.000 0.475 170 F N 0.745 120.771 119.950 0.126 0.000 2.546 170 F HA -0.108 4.438 4.527 0.033 0.000 0.298 170 F C 2.076 177.827 175.800 -0.081 0.000 1.120 170 F CA 0.591 58.582 58.000 -0.014 0.000 1.456 170 F CB -1.371 37.665 39.000 0.059 0.000 1.088 170 F HN 0.059 nan 8.300 nan 0.000 0.572 171 D N 0.130 120.583 120.400 0.089 0.000 2.312 171 D HA -0.041 4.619 4.640 0.033 0.000 0.211 171 D C 0.910 177.304 176.300 0.156 0.000 0.964 171 D CA 0.719 54.745 54.000 0.043 0.000 0.877 171 D CB 0.231 41.097 40.800 0.109 0.000 0.924 171 D HN 0.089 nan 8.370 nan 0.000 0.515 172 I N 3.288 123.886 120.570 0.047 0.000 2.301 172 I HA 0.061 4.251 4.170 0.033 0.000 0.292 172 I C 0.668 176.753 176.117 -0.053 0.000 1.046 172 I CA -0.919 60.370 61.300 -0.018 0.000 1.282 172 I CB 0.378 38.281 38.000 -0.162 0.000 1.409 172 I HN -0.096 nan 8.210 nan 0.000 0.484 173 D N 8.127 128.540 120.400 0.021 0.000 2.423 173 D HA 0.244 4.904 4.640 0.033 0.000 0.255 173 D C -2.060 174.225 176.300 -0.024 0.000 1.174 173 D CA -1.812 52.195 54.000 0.011 0.000 1.008 173 D CB 0.428 41.257 40.800 0.049 0.000 1.101 173 D HN 0.115 nan 8.370 nan 0.000 0.516 174 P HA -0.189 nan 4.420 nan 0.000 0.218 174 P C 0.703 177.995 177.300 -0.013 0.000 1.147 174 P CA 1.644 64.734 63.100 -0.015 0.000 0.827 174 P CB -0.193 31.509 31.700 0.003 0.000 0.778 175 N N -0.849 117.861 118.700 0.017 0.000 2.515 175 N HA -0.082 4.678 4.740 0.033 0.000 0.191 175 N C 0.275 175.705 175.510 -0.134 0.000 1.182 175 N CA 0.312 53.383 53.050 0.034 0.000 0.879 175 N CB -0.717 37.867 38.487 0.161 0.000 0.984 175 N HN 0.067 nan 8.380 nan 0.000 0.453 176 R N -2.663 117.722 120.500 -0.191 0.000 3.892 176 R HA -0.193 4.166 4.340 0.033 0.000 0.441 176 R C -0.848 175.187 176.300 -0.442 0.000 1.052 176 R CA 1.211 57.118 56.100 -0.322 0.000 1.190 176 R CB -2.664 27.437 30.300 -0.331 0.000 1.808 176 R HN 0.592 nan 8.270 nan 0.000 0.538 177 H N -1.369 117.724 119.070 0.039 0.000 2.771 177 H HA 0.523 5.100 4.556 0.035 0.000 0.367 177 H C -0.053 175.325 175.328 0.083 0.000 1.172 177 H CA -0.944 55.144 56.048 0.067 0.000 1.186 177 H CB 1.374 31.177 29.762 0.069 0.000 1.790 177 H HN -0.154 nan 8.280 nan 0.000 0.556 178 V N 1.920 121.990 119.914 0.259 0.000 2.655 178 V HA -0.086 4.054 4.120 0.033 0.000 0.300 178 V C 0.534 176.757 176.094 0.215 0.000 1.044 178 V CA -0.202 62.242 62.300 0.240 0.000 1.095 178 V CB 0.287 32.286 31.823 0.293 0.000 0.952 178 V HN 0.680 nan 8.190 nan 0.000 0.485 179 N N 4.549 123.370 118.700 0.202 0.000 2.405 179 N HA 0.055 4.815 4.740 0.033 0.000 0.260 179 N C 0.938 176.510 175.510 0.103 0.000 1.152 179 N CA 0.054 53.172 53.050 0.114 0.000 0.948 179 N CB 0.463 38.992 38.487 0.071 0.000 1.111 179 N HN 0.549 nan 8.380 nan 0.000 0.485 180 N N 3.163 121.859 118.700 -0.007 0.000 2.184 180 N HA -0.193 4.567 4.740 0.033 0.000 0.190 180 N C 1.383 176.873 175.510 -0.034 0.000 1.011 180 N CA 1.587 54.535 53.050 -0.171 0.000 0.867 180 N CB -0.294 37.823 38.487 -0.616 0.000 0.993 180 N HN 0.713 nan 8.380 nan 0.000 0.433 181 A N 0.638 123.429 122.820 -0.048 0.000 1.940 181 A HA -0.199 4.141 4.320 0.033 0.000 0.219 181 A C 1.682 179.222 177.584 -0.073 0.000 1.176 181 A CA 1.384 53.400 52.037 -0.034 0.000 0.631 181 A CB -0.775 18.112 19.000 -0.188 0.000 0.814 181 A HN 0.397 nan 8.150 nan 0.000 0.446 182 H N -2.094 116.920 119.070 -0.093 0.000 2.518 182 H HA -0.128 4.448 4.556 0.033 0.000 0.289 182 H C 1.673 176.515 175.328 -0.810 0.000 1.051 182 H CA 1.380 57.214 56.048 -0.357 0.000 1.280 182 H CB -0.302 29.247 29.762 -0.355 0.000 1.380 182 H HN 0.679 nan 8.280 nan 0.000 0.566 183 Y N -0.105 119.750 120.300 -0.741 0.000 2.207 183 Y HA -0.203 4.368 4.550 0.035 0.000 0.287 183 Y C 2.216 177.742 175.900 -0.623 0.000 1.156 183 Y CA 0.862 58.486 58.100 -0.794 0.000 1.182 183 Y CB -0.834 37.377 38.460 -0.416 0.000 0.979 183 Y HN 0.080 nan 8.280 nan 0.000 0.521 184 F N 0.211 120.068 119.950 -0.156 0.000 2.269 184 F HA -0.186 4.360 4.527 0.032 0.000 0.301 184 F C 1.946 177.645 175.800 -0.169 0.000 1.082 184 F CA 1.176 59.086 58.000 -0.151 0.000 1.360 184 F CB -0.615 38.297 39.000 -0.147 0.000 1.041 184 F HN 0.051 nan 8.300 nan 0.000 0.512 185 D N -0.689 119.638 120.400 -0.121 0.000 2.123 185 D HA -0.199 4.461 4.640 0.033 0.000 0.196 185 D C 2.149 178.348 176.300 -0.169 0.000 0.992 185 D CA 1.229 55.150 54.000 -0.132 0.000 0.833 185 D CB -0.455 40.228 40.800 -0.196 0.000 0.954 185 D HN 0.274 nan 8.370 nan 0.000 0.455 186 W N 0.860 121.935 121.300 -0.374 0.000 2.444 186 W HA 0.143 4.823 4.660 0.032 0.000 0.308 186 W C 2.378 178.664 176.519 -0.388 0.000 1.183 186 W CA -0.150 56.660 57.345 -0.891 0.000 1.340 186 W CB -1.352 27.559 29.460 -0.914 0.000 1.138 186 W HN 0.005 nan 8.180 nan 0.000 0.510 187 L N 0.163 121.408 121.223 0.035 0.000 1.990 187 L HA -0.254 4.106 4.340 0.033 0.000 0.213 187 L C 2.375 179.317 176.870 0.121 0.000 1.072 187 L CA 1.390 56.255 54.840 0.041 0.000 0.755 187 L CB -1.460 40.506 42.059 -0.155 0.000 0.889 187 L HN -0.236 nan 8.230 nan 0.000 0.432 188 V N -0.402 119.600 119.914 0.147 0.000 2.358 188 V HA -0.284 3.856 4.120 0.033 0.000 0.246 188 V C 2.097 178.329 176.094 0.230 0.000 1.047 188 V CA 2.020 64.464 62.300 0.240 0.000 1.035 188 V CB -0.539 31.430 31.823 0.244 0.000 0.658 188 V HN 0.467 nan 8.190 nan 0.000 0.452 189 D N -0.014 120.506 120.400 0.201 0.000 2.263 189 D HA -0.148 4.512 4.640 0.033 0.000 0.208 189 D C 2.052 178.523 176.300 0.285 0.000 0.971 189 D CA 1.437 55.585 54.000 0.246 0.000 0.867 189 D CB -0.028 40.951 40.800 0.298 0.000 0.929 189 D HN 0.423 nan 8.370 nan 0.000 0.492 190 T N 0.046 114.779 114.554 0.298 0.000 2.759 190 T HA -0.082 4.288 4.350 0.033 0.000 0.269 190 T C 0.939 175.717 174.700 0.131 0.000 1.042 190 T CA 0.502 62.750 62.100 0.246 0.000 1.140 190 T CB -0.110 68.911 68.868 0.255 0.000 0.864 190 T HN 0.134 nan 8.240 nan 0.000 0.455 191 L N 3.099 124.394 121.223 0.120 0.000 2.397 191 L HA 0.267 4.626 4.340 0.033 0.000 0.271 191 L C -1.899 175.003 176.870 0.053 0.000 1.148 191 L CA -2.132 52.701 54.840 -0.011 0.000 0.825 191 L CB 0.081 42.091 42.059 -0.083 0.000 1.117 191 L HN 0.025 nan 8.230 nan 0.000 0.456 192 P HA 0.055 nan 4.420 nan 0.000 0.274 192 P C 0.093 177.466 177.300 0.122 0.000 1.231 192 P CA -0.354 62.794 63.100 0.080 0.000 0.790 192 P CB 1.199 32.938 31.700 0.066 0.000 0.951 193 A N 2.938 125.821 122.820 0.105 0.000 1.948 193 A HA -0.220 4.120 4.320 0.033 0.000 0.220 193 A C 2.097 179.739 177.584 0.097 0.000 1.177 193 A CA 2.803 54.901 52.037 0.102 0.000 0.636 193 A CB -2.103 16.948 19.000 0.084 0.000 0.815 193 A HN 0.701 nan 8.150 nan 0.000 0.449 194 T N -3.149 111.462 114.554 0.095 0.000 2.746 194 T HA -0.199 4.170 4.350 0.033 0.000 0.267 194 T C 1.727 176.490 174.700 0.105 0.000 1.039 194 T CA 1.537 63.687 62.100 0.083 0.000 1.142 194 T CB -0.579 68.336 68.868 0.078 0.000 0.866 194 T HN 0.377 nan 8.240 nan 0.000 0.444 195 F N 2.075 122.023 119.950 -0.003 0.000 2.113 195 F HA 0.159 4.705 4.527 0.033 0.000 0.297 195 F C 2.063 177.841 175.800 -0.037 0.000 1.103 195 F CA 1.013 58.996 58.000 -0.029 0.000 1.248 195 F CB -0.357 38.522 39.000 -0.203 0.000 0.999 195 F HN 0.047 nan 8.300 nan 0.000 0.475 196 L N -0.162 121.132 121.223 0.119 0.000 2.131 196 L HA -0.220 4.140 4.340 0.033 0.000 0.210 196 L C 2.281 179.175 176.870 0.040 0.000 1.092 196 L CA 1.038 55.909 54.840 0.051 0.000 0.759 196 L CB -0.701 41.444 42.059 0.144 0.000 0.903 196 L HN 0.232 nan 8.230 nan 0.000 0.435 197 L N -0.363 120.879 121.223 0.031 0.000 2.313 197 L HA -0.113 4.247 4.340 0.033 0.000 0.214 197 L C 1.879 178.725 176.870 -0.040 0.000 1.119 197 L CA 0.602 55.452 54.840 0.016 0.000 0.809 197 L CB -0.167 41.906 42.059 0.024 0.000 0.933 197 L HN 0.445 nan 8.230 nan 0.000 0.449 198 Q N -1.214 118.516 119.800 -0.117 0.000 2.182 198 Q HA 0.205 4.565 4.340 0.033 0.000 0.270 198 Q C -0.832 174.825 176.000 -0.572 0.000 0.861 198 Q CA -0.298 55.347 55.803 -0.264 0.000 1.098 198 Q CB 0.328 28.910 28.738 -0.260 0.000 1.188 198 Q HN 0.376 nan 8.270 nan 0.000 0.464 199 H N -0.293 118.637 119.070 -0.234 0.000 2.954 199 H HA 0.417 4.993 4.556 0.033 0.000 0.361 199 H C -1.533 173.893 175.328 0.164 0.000 1.122 199 H CA -0.693 55.255 56.048 -0.167 0.000 1.217 199 H CB 1.732 31.113 29.762 -0.635 0.000 1.776 199 H HN 0.132 nan 8.280 nan 0.000 0.533 200 D N 1.760 122.377 120.400 0.362 0.000 2.252 200 D HA 0.282 4.942 4.640 0.033 0.000 0.245 200 D C -0.118 176.366 176.300 0.307 0.000 1.009 200 D CA -0.637 53.545 54.000 0.303 0.000 0.870 200 D CB 1.931 42.812 40.800 0.135 0.000 1.251 200 D HN 0.295 nan 8.370 nan 0.000 0.460 201 L N 1.609 122.863 121.223 0.051 0.000 2.410 201 L HA 0.138 4.498 4.340 0.033 0.000 0.273 201 L C 1.134 177.918 176.870 -0.143 0.000 1.152 201 L CA -0.233 54.432 54.840 -0.291 0.000 0.855 201 L CB 0.881 42.697 42.059 -0.405 0.000 1.129 201 L HN 0.240 nan 8.230 nan 0.000 0.463 202 V N 0.992 120.817 119.914 -0.149 0.000 2.854 202 V HA 0.132 4.272 4.120 0.033 0.000 0.236 202 V C -0.145 175.949 176.094 -0.000 0.000 1.157 202 V CA 0.178 62.460 62.300 -0.030 0.000 1.187 202 V CB 0.237 32.083 31.823 0.039 0.000 0.949 202 V HN 0.830 nan 8.190 nan 0.000 0.488 203 H N -1.248 117.725 119.070 -0.161 0.000 2.996 203 H HA 0.712 5.287 4.556 0.032 0.000 0.368 203 H C -1.775 173.449 175.328 -0.173 0.000 1.185 203 H CA -0.427 55.541 56.048 -0.133 0.000 1.160 203 H CB 2.213 31.939 29.762 -0.060 0.000 1.820 203 H HN -0.068 nan 8.280 nan 0.000 0.547 204 V N 3.972 123.498 119.914 -0.646 0.000 2.623 204 V HA 0.294 4.434 4.120 0.033 0.000 0.304 204 V C -1.068 174.810 176.094 -0.359 0.000 1.054 204 V CA -0.865 61.217 62.300 -0.364 0.000 0.882 204 V CB 1.860 33.498 31.823 -0.308 0.000 1.002 204 V HN 0.790 nan 8.190 nan 0.000 0.424 205 D N 3.368 123.716 120.400 -0.088 0.000 2.408 205 D HA 0.611 5.271 4.640 0.033 0.000 0.243 205 D C -0.804 175.470 176.300 -0.042 0.000 1.075 205 D CA -0.103 53.886 54.000 -0.018 0.000 0.832 205 D CB 2.587 43.437 40.800 0.083 0.000 1.162 205 D HN 0.276 nan 8.370 nan 0.000 0.515 206 V N 2.460 122.319 119.914 -0.092 0.000 2.656 206 V HA 0.513 4.653 4.120 0.033 0.000 0.307 206 V C -0.018 175.856 176.094 -0.366 0.000 1.051 206 V CA -0.886 61.260 62.300 -0.257 0.000 0.893 206 V CB 2.600 34.247 31.823 -0.294 0.000 0.999 206 V HN 0.384 nan 8.190 nan 0.000 0.426 207 R N 2.917 123.148 120.500 -0.448 0.000 2.483 207 R HA 0.509 4.869 4.340 0.033 0.000 0.303 207 R C -1.935 174.090 176.300 -0.458 0.000 0.987 207 R CA -0.571 55.314 56.100 -0.359 0.000 0.881 207 R CB 1.240 31.441 30.300 -0.165 0.000 1.177 207 R HN 0.675 nan 8.270 nan 0.000 0.451 208 Y N 2.761 122.947 120.300 -0.190 0.000 2.350 208 Y HA 0.194 4.763 4.550 0.031 0.000 0.340 208 Y C 0.870 176.710 175.900 -0.100 0.000 1.006 208 Y CA -0.285 57.697 58.100 -0.197 0.000 1.166 208 Y CB 1.734 40.012 38.460 -0.305 0.000 1.168 208 Y HN 0.673 nan 8.280 nan 0.000 0.502 209 E N 1.352 121.604 120.200 0.086 0.000 2.256 209 E HA 0.143 4.513 4.350 0.033 0.000 0.198 209 E C -0.262 176.385 176.600 0.079 0.000 0.908 209 E CA 0.262 56.700 56.400 0.064 0.000 0.915 209 E CB 0.545 30.272 29.700 0.044 0.000 0.890 209 E HN 0.496 nan 8.360 nan 0.000 0.484 210 N N 0.843 119.611 118.700 0.113 0.000 2.308 210 N HA 0.103 4.863 4.740 0.033 0.000 0.283 210 N C -1.459 174.149 175.510 0.164 0.000 1.105 210 N CA -0.369 52.747 53.050 0.109 0.000 0.840 210 N CB 2.300 40.839 38.487 0.088 0.000 1.633 210 N HN -0.001 nan 8.380 nan 0.000 0.476 211 E N 1.019 121.300 120.200 0.136 0.000 2.373 211 E HA 0.218 4.588 4.350 0.033 0.000 0.267 211 E C -0.751 175.962 176.600 0.188 0.000 1.032 211 E CA -0.291 56.213 56.400 0.174 0.000 0.889 211 E CB 0.869 30.638 29.700 0.115 0.000 0.984 211 E HN 0.177 nan 8.360 nan 0.000 0.425 212 V N 4.823 124.884 119.914 0.245 0.000 2.472 212 V HA 0.300 4.439 4.120 0.033 0.000 0.290 212 V C -0.001 176.195 176.094 0.169 0.000 1.037 212 V CA -0.484 61.909 62.300 0.156 0.000 0.908 212 V CB 1.554 33.431 31.823 0.091 0.000 0.985 212 V HN 0.653 nan 8.190 nan 0.000 0.454 213 K N 2.383 122.857 120.400 0.124 0.000 2.238 213 K HA 0.472 4.812 4.320 0.033 0.000 0.239 213 K C -0.885 175.806 176.600 0.150 0.000 0.987 213 K CA -0.926 55.454 56.287 0.155 0.000 0.857 213 K CB 1.819 34.399 32.500 0.134 0.000 1.154 213 K HN 0.616 nan 8.250 nan 0.000 0.439 214 Y N 0.559 120.912 120.300 0.087 0.000 2.811 214 Y HA 0.037 4.607 4.550 0.033 0.000 0.334 214 Y C 1.179 177.123 175.900 0.073 0.000 1.247 214 Y CA 2.002 60.155 58.100 0.088 0.000 1.526 214 Y CB 0.178 38.695 38.460 0.095 0.000 1.284 214 Y HN 0.920 nan 8.280 nan 0.000 0.586 215 G N 3.540 111.888 108.800 -0.754 0.000 2.267 215 G HA2 -0.295 3.685 3.960 0.033 0.000 0.257 215 G HA3 -0.295 3.685 3.960 0.033 0.000 0.257 215 G C 0.247 175.010 174.900 -0.229 0.000 0.998 215 G CA 0.336 45.081 45.100 -0.591 0.000 0.620 215 G HN 0.708 nan 8.290 nan 0.000 0.529 216 Q N 0.655 120.363 119.800 -0.154 0.000 2.417 216 Q HA 0.495 4.855 4.340 0.033 0.000 0.241 216 Q C -0.224 175.658 176.000 -0.197 0.000 1.008 216 Q CA 0.600 56.326 55.803 -0.129 0.000 0.901 216 Q CB 0.644 29.323 28.738 -0.097 0.000 1.259 216 Q HN 0.236 nan 8.270 nan 0.000 0.489 217 T N 1.569 115.977 114.554 -0.244 0.000 2.758 217 T HA 0.390 4.760 4.350 0.033 0.000 0.285 217 T C -0.321 174.153 174.700 -0.376 0.000 0.981 217 T CA -0.690 61.152 62.100 -0.430 0.000 0.965 217 T CB 0.661 69.251 68.868 -0.463 0.000 0.927 217 T HN 0.439 nan 8.240 nan 0.000 0.448 218 V N 1.746 121.369 119.914 -0.485 0.000 2.617 218 V HA 0.780 4.920 4.120 0.033 0.000 0.298 218 V C -0.045 175.836 176.094 -0.356 0.000 1.048 218 V CA -0.573 61.466 62.300 -0.434 0.000 0.964 218 V CB 1.576 32.991 31.823 -0.681 0.000 1.004 218 V HN 0.764 nan 8.190 nan 0.000 0.466 219 T N 4.145 118.556 114.554 -0.238 0.000 2.772 219 T HA 0.730 5.100 4.350 0.033 0.000 0.288 219 T C 0.032 174.607 174.700 -0.207 0.000 0.994 219 T CA 0.133 62.083 62.100 -0.249 0.000 0.951 219 T CB 1.089 69.826 68.868 -0.218 0.000 0.933 219 T HN 1.311 nan 8.240 nan 0.000 0.447 220 A N 4.245 126.971 122.820 -0.157 0.000 2.274 220 A HA 0.604 4.944 4.320 0.033 0.000 0.309 220 A C -0.251 177.206 177.584 -0.210 0.000 1.226 220 A CA -0.654 51.368 52.037 -0.025 0.000 0.853 220 A CB 0.335 19.477 19.000 0.236 0.000 1.146 220 A HN 0.904 nan 8.150 nan 0.000 0.518 221 H N 0.873 119.839 119.070 -0.173 0.000 2.529 221 H HA 0.721 5.297 4.556 0.033 0.000 0.348 221 H C -0.299 174.883 175.328 -0.243 0.000 1.152 221 H CA -0.189 55.688 56.048 -0.285 0.000 1.202 221 H CB 2.208 31.530 29.762 -0.733 0.000 1.562 221 H HN 0.850 nan 8.280 nan 0.000 0.515 222 A N 2.916 125.778 122.820 0.070 0.000 2.459 222 A HA 0.340 4.680 4.320 0.033 0.000 0.296 222 A C -1.059 176.574 177.584 0.081 0.000 1.039 222 A CA -0.943 51.082 52.037 -0.019 0.000 0.698 222 A CB 1.278 20.190 19.000 -0.146 0.000 1.261 222 A HN 0.680 nan 8.150 nan 0.000 0.405 223 N N 1.737 120.474 118.700 0.061 0.000 2.407 223 N HA 0.441 5.200 4.740 0.033 0.000 0.277 223 N C -1.034 174.406 175.510 -0.116 0.000 0.995 223 N CA -0.228 52.813 53.050 -0.014 0.000 0.903 223 N CB 1.675 40.135 38.487 -0.045 0.000 1.218 223 N HN 0.614 nan 8.380 nan 0.000 0.487 224 I N 3.451 123.931 120.570 -0.151 0.000 2.301 224 I HA 0.232 4.422 4.170 0.033 0.000 0.292 224 I C 0.014 176.096 176.117 -0.060 0.000 1.046 224 I CA -0.229 60.965 61.300 -0.177 0.000 1.282 224 I CB 0.418 38.254 38.000 -0.273 0.000 1.409 224 I HN 0.202 nan 8.210 nan 0.000 0.484 225 L N 8.128 129.346 121.223 -0.008 0.000 2.330 225 L HA 0.591 4.951 4.340 0.033 0.000 0.271 225 L C -2.270 174.632 176.870 0.053 0.000 1.013 225 L CA -1.991 52.858 54.840 0.014 0.000 0.816 225 L CB 1.509 43.575 42.059 0.011 0.000 1.287 225 L HN 0.302 nan 8.230 nan 0.000 0.435 226 P HA 0.176 nan 4.420 nan 0.000 0.274 226 P C -1.078 176.262 177.300 0.066 0.000 1.246 226 P CA -0.430 62.706 63.100 0.060 0.000 0.795 226 P CB 1.141 32.865 31.700 0.041 0.000 1.006 227 S N -1.041 114.704 115.700 0.075 0.000 2.548 227 S HA 0.506 4.996 4.470 0.033 0.000 0.286 227 S C 1.062 175.695 174.600 0.056 0.000 1.098 227 S CA -0.042 58.202 58.200 0.073 0.000 0.930 227 S CB 0.911 64.172 63.200 0.100 0.000 1.070 227 S HN 0.373 nan 8.310 nan 0.000 0.480 228 E N 2.061 122.288 120.200 0.044 0.000 2.208 228 E HA 0.136 4.506 4.350 0.033 0.000 0.193 228 E C 0.642 177.264 176.600 0.036 0.000 0.988 228 E CA 1.220 57.640 56.400 0.034 0.000 0.828 228 E CB -0.447 29.268 29.700 0.024 0.000 0.763 228 E HN 0.578 nan 8.360 nan 0.000 0.478 229 V N 1.372 121.312 119.914 0.045 0.000 2.555 229 V HA 0.532 4.672 4.120 0.033 0.000 0.286 229 V C 0.840 176.966 176.094 0.053 0.000 1.044 229 V CA -0.458 61.870 62.300 0.045 0.000 1.026 229 V CB 0.735 32.588 31.823 0.050 0.000 0.981 229 V HN 0.580 nan 8.190 nan 0.000 0.480 230 A N 3.209 126.055 122.820 0.044 0.000 2.425 230 A HA 0.398 4.737 4.320 0.033 0.000 0.249 230 A C 1.001 178.616 177.584 0.052 0.000 1.084 230 A CA 0.554 52.617 52.037 0.043 0.000 0.781 230 A CB -0.016 19.003 19.000 0.032 0.000 1.019 230 A HN 1.410 nan 8.150 nan 0.000 0.490 231 D N -0.327 120.105 120.400 0.053 0.000 3.059 231 D HA -0.142 4.517 4.640 0.033 0.000 0.220 231 D C 0.156 176.513 176.300 0.095 0.000 1.169 231 D CA 2.161 56.195 54.000 0.056 0.000 0.902 231 D CB -1.651 39.171 40.800 0.037 0.000 1.116 231 D HN 0.849 nan 8.370 nan 0.000 0.417 232 Q N -1.302 118.569 119.800 0.119 0.000 2.433 232 Q HA 0.789 5.149 4.340 0.033 0.000 0.279 232 Q C -0.760 175.358 176.000 0.196 0.000 1.105 232 Q CA -0.724 55.183 55.803 0.173 0.000 0.815 232 Q CB 2.947 31.774 28.738 0.148 0.000 1.403 232 Q HN 0.258 nan 8.270 nan 0.000 0.435 233 V N 0.320 120.397 119.914 0.272 0.000 3.049 233 V HA 0.624 4.764 4.120 0.033 0.000 0.309 233 V C -1.476 174.837 176.094 0.364 0.000 1.148 233 V CA -0.239 62.225 62.300 0.275 0.000 0.990 233 V CB 2.701 34.685 31.823 0.269 0.000 1.039 233 V HN 0.851 nan 8.190 nan 0.000 0.430 234 T N 3.394 118.119 114.554 0.285 0.000 2.807 234 T HA 0.625 4.995 4.350 0.033 0.000 0.279 234 T C -0.392 174.463 174.700 0.258 0.000 0.993 234 T CA -0.261 62.014 62.100 0.291 0.000 0.970 234 T CB 1.320 70.293 68.868 0.174 0.000 0.950 234 T HN 1.022 nan 8.240 nan 0.000 0.441 235 T N -0.487 114.278 114.554 0.351 0.000 2.807 235 T HA 0.661 5.031 4.350 0.033 0.000 0.279 235 T C -0.267 174.534 174.700 0.167 0.000 0.993 235 T CA -0.813 61.395 62.100 0.180 0.000 0.970 235 T CB 1.579 70.597 68.868 0.251 0.000 0.950 235 T HN 0.394 nan 8.240 nan 0.000 0.441 236 S N 2.597 118.308 115.700 0.018 0.000 2.449 236 S HA 0.469 4.959 4.470 0.033 0.000 0.310 236 S C -0.906 173.774 174.600 0.133 0.000 1.096 236 S CA -0.716 57.582 58.200 0.163 0.000 1.095 236 S CB 0.178 63.467 63.200 0.149 0.000 1.007 236 S HN 0.801 nan 8.310 nan 0.000 0.474 237 H N 3.068 122.296 119.070 0.263 0.000 2.747 237 H HA 0.615 5.191 4.556 0.033 0.000 0.371 237 H C -1.180 174.092 175.328 -0.094 0.000 1.161 237 H CA -0.830 55.265 56.048 0.078 0.000 1.167 237 H CB 1.913 31.716 29.762 0.068 0.000 1.732 237 H HN 0.469 nan 8.280 nan 0.000 0.544 238 L N 2.960 124.020 121.223 -0.273 0.000 2.436 238 L HA 0.388 4.748 4.340 0.033 0.000 0.268 238 L C -1.604 175.226 176.870 -0.067 0.000 0.974 238 L CA -0.626 54.050 54.840 -0.274 0.000 0.826 238 L CB 1.571 43.214 42.059 -0.693 0.000 1.291 238 L HN 0.456 nan 8.230 nan 0.000 0.406 239 I N 4.108 124.700 120.570 0.036 0.000 2.362 239 I HA 0.543 4.733 4.170 0.033 0.000 0.289 239 I C -0.376 175.777 176.117 0.061 0.000 0.994 239 I CA -0.371 60.978 61.300 0.083 0.000 1.158 239 I CB 1.332 39.445 38.000 0.189 0.000 1.315 239 I HN 0.778 nan 8.210 nan 0.000 0.451 240 E N 5.628 125.847 120.200 0.032 0.000 2.383 240 E HA 0.725 5.095 4.350 0.033 0.000 0.275 240 E C -1.695 174.889 176.600 -0.027 0.000 0.918 240 E CA -0.846 55.567 56.400 0.021 0.000 0.764 240 E CB 2.198 31.917 29.700 0.031 0.000 1.252 240 E HN 0.125 nan 8.360 nan 0.000 0.449 241 V N 2.257 122.156 119.914 -0.025 0.000 2.443 241 V HA 0.313 4.453 4.120 0.033 0.000 0.293 241 V C -0.847 175.231 176.094 -0.026 0.000 1.021 241 V CA -0.847 61.421 62.300 -0.052 0.000 0.848 241 V CB 1.198 32.989 31.823 -0.054 0.000 0.998 241 V HN 0.878 nan 8.190 nan 0.000 0.424 242 D N 3.460 123.841 120.400 -0.031 0.000 2.723 242 D HA -0.178 4.482 4.640 0.033 0.000 0.236 242 D C 0.559 176.858 176.300 -0.002 0.000 1.138 242 D CA 1.374 55.363 54.000 -0.017 0.000 0.676 242 D CB -0.782 40.008 40.800 -0.017 0.000 1.069 242 D HN 0.937 nan 8.370 nan 0.000 0.430 243 D N -1.456 118.948 120.400 0.006 0.000 3.079 243 D HA -0.239 4.421 4.640 0.033 0.000 0.214 243 D C 0.318 176.622 176.300 0.008 0.000 1.145 243 D CA 1.480 55.487 54.000 0.010 0.000 0.958 243 D CB -0.990 39.815 40.800 0.009 0.000 1.117 243 D HN 0.732 nan 8.370 nan 0.000 0.416 244 E N 0.976 121.182 120.200 0.010 0.000 2.146 244 E HA 0.194 4.564 4.350 0.033 0.000 0.282 244 E C -0.214 176.401 176.600 0.024 0.000 0.989 244 E CA -0.518 55.892 56.400 0.017 0.000 0.799 244 E CB 0.685 30.398 29.700 0.020 0.000 1.088 244 E HN -0.009 nan 8.360 nan 0.000 0.397 245 K N 3.755 124.171 120.400 0.026 0.000 2.412 245 K HA 0.075 4.414 4.320 0.033 0.000 0.284 245 K C 0.079 176.716 176.600 0.061 0.000 1.046 245 K CA -0.388 55.919 56.287 0.034 0.000 0.999 245 K CB 0.705 33.223 32.500 0.029 0.000 0.941 245 K HN 0.617 nan 8.250 nan 0.000 0.474 246 C N 1.672 121.028 119.300 0.093 0.000 2.535 246 C HA 0.153 4.633 4.460 0.033 0.000 0.310 246 C C 0.829 175.947 174.990 0.213 0.000 1.344 246 C CA -0.417 58.703 59.018 0.171 0.000 1.831 246 C CB 0.152 28.021 27.740 0.216 0.000 2.284 246 C HN 0.898 nan 8.230 nan 0.000 0.523 247 C N 1.633 121.035 119.300 0.169 0.000 2.931 247 C HA 0.523 5.003 4.460 0.033 0.000 0.370 247 C C -1.758 173.229 174.990 -0.004 0.000 1.071 247 C CA -0.383 58.670 59.018 0.058 0.000 1.266 247 C CB 0.449 28.289 27.740 0.167 0.000 1.691 247 C HN 0.547 nan 8.230 nan 0.000 0.511 248 E N 3.434 123.588 120.200 -0.076 0.000 2.187 248 E HA 0.690 5.060 4.350 0.033 0.000 0.268 248 E C -1.194 175.370 176.600 -0.060 0.000 0.896 248 E CA -0.539 55.849 56.400 -0.019 0.000 0.766 248 E CB 2.269 31.983 29.700 0.023 0.000 1.142 248 E HN 0.536 nan 8.360 nan 0.000 0.408 249 V N 2.278 122.212 119.914 0.033 0.000 2.709 249 V HA 0.425 4.565 4.120 0.033 0.000 0.308 249 V C -0.486 175.729 176.094 0.201 0.000 1.062 249 V CA -0.702 61.623 62.300 0.041 0.000 0.901 249 V CB 2.373 34.162 31.823 -0.057 0.000 1.003 249 V HN 0.686 nan 8.190 nan 0.000 0.425 250 T N 5.628 120.278 114.554 0.160 0.000 2.812 250 T HA 0.695 5.065 4.350 0.033 0.000 0.282 250 T C -0.538 174.265 174.700 0.171 0.000 0.990 250 T CA -0.192 62.031 62.100 0.205 0.000 0.960 250 T CB 1.015 69.973 68.868 0.149 0.000 0.948 250 T HN 0.411 nan 8.240 nan 0.000 0.438 251 I N 3.100 123.802 120.570 0.220 0.000 2.465 251 I HA 0.357 4.547 4.170 0.033 0.000 0.291 251 I C -0.396 175.759 176.117 0.064 0.000 1.014 251 I CA -1.121 60.203 61.300 0.040 0.000 1.093 251 I CB 1.909 39.874 38.000 -0.059 0.000 1.267 251 I HN 0.287 nan 8.210 nan 0.000 0.431 252 Q N 5.229 125.008 119.800 -0.035 0.000 2.314 252 Q HA 0.357 4.717 4.340 0.033 0.000 0.259 252 Q C -1.443 174.532 176.000 -0.042 0.000 0.951 252 Q CA -0.252 55.597 55.803 0.077 0.000 0.909 252 Q CB 1.848 30.648 28.738 0.103 0.000 1.236 252 Q HN 0.450 nan 8.270 nan 0.000 0.444 253 W N 2.168 123.563 121.300 0.159 0.000 2.719 253 W HA 0.519 5.200 4.660 0.034 0.000 0.352 253 W C 0.278 176.885 176.519 0.146 0.000 1.085 253 W CA -0.963 56.475 57.345 0.154 0.000 1.187 253 W CB 1.222 30.782 29.460 0.167 0.000 1.417 253 W HN 0.390 nan 8.180 nan 0.000 0.557 254 R N 0.082 120.818 120.500 0.392 0.000 2.387 254 R HA 0.645 5.005 4.340 0.033 0.000 0.314 254 R C -0.724 175.683 176.300 0.179 0.000 0.958 254 R CA -0.692 55.547 56.100 0.232 0.000 0.846 254 R CB 1.019 31.400 30.300 0.134 0.000 1.147 254 R HN 0.282 nan 8.270 nan 0.000 0.447 255 T N 5.055 119.658 114.554 0.082 0.000 2.814 255 T HA 0.189 4.559 4.350 0.033 0.000 0.297 255 T C 0.564 175.154 174.700 -0.184 0.000 0.956 255 T CA -0.356 61.616 62.100 -0.213 0.000 1.123 255 T CB 0.365 69.149 68.868 -0.140 0.000 0.902 255 T HN 0.335 nan 8.240 nan 0.000 0.528 256 L N 5.877 126.938 121.223 -0.271 0.000 2.418 256 L HA 0.259 4.619 4.340 0.033 0.000 0.265 256 L C -0.511 176.277 176.870 -0.137 0.000 1.143 256 L CA -1.784 52.965 54.840 -0.153 0.000 0.809 256 L CB 0.426 42.403 42.059 -0.137 0.000 1.124 256 L HN 0.484 nan 8.230 nan 0.000 0.456 257 P HA -0.038 nan 4.420 nan 0.000 0.215 257 P C 0.186 177.449 177.300 -0.062 0.000 1.157 257 P CA 1.174 64.237 63.100 -0.062 0.000 0.856 257 P CB 0.585 32.262 31.700 -0.038 0.000 0.786 258 E N 0.000 120.166 120.200 -0.056 0.000 2.725 258 E HA 0.000 4.370 4.350 0.033 0.000 0.291 258 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 258 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440