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 2aq8_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLLDGKRILV SGIITDSSIA FHIARVAQEQ GAQLVLTGFD RLRLIQRITD DATA SEQUENCE RLPAKAPLLE LDVQNEEHLA SLAGRVTEAI GAGNKLDGVV HSIGFMPQTG DATA SEQUENCE MGINPFFDAP YADVSKGIHI SAYSYASMAK ALLPIMNPGG SIVGMDFDPS DATA SEQUENCE RAMPAYNWMT VAKSALESVN RFVAREAGKY GVRSNLVAAG PIRTLAMSAI DATA SEQUENCE VGGALGEEAG AQIQLLEEGW DQRAPIGWNM KDATPVAKTV CALLSDWLPA DATA SEQUENCE TTGDIIYADG GAHTQLL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.940 174.900 0.066 0.000 0.946 3 G CA 0.000 45.124 45.100 0.040 0.000 0.502 4 L N 0.860 122.124 121.223 0.068 0.000 2.079 4 L HA 0.219 4.559 4.340 0.000 0.000 0.210 4 L C 1.707 178.656 176.870 0.131 0.000 1.081 4 L CA 1.853 56.761 54.840 0.115 0.000 0.752 4 L CB -0.189 41.923 42.059 0.089 0.000 0.896 4 L HN 0.518 nan 8.230 nan 0.000 0.433 5 L N -0.826 120.447 121.223 0.083 0.000 3.110 5 L HA 0.225 4.565 4.340 0.000 0.000 0.266 5 L C 0.022 176.920 176.870 0.046 0.000 1.257 5 L CA -0.390 54.489 54.840 0.065 0.000 1.038 5 L CB -0.175 41.914 42.059 0.050 0.000 1.395 5 L HN 0.053 nan 8.230 nan 0.000 0.566 6 D N 1.479 121.910 120.400 0.052 0.000 2.472 6 D HA 0.084 4.725 4.640 0.000 0.000 0.248 6 D C 1.230 177.547 176.300 0.028 0.000 1.174 6 D CA 1.643 55.665 54.000 0.037 0.000 0.883 6 D CB 1.196 42.022 40.800 0.043 0.000 1.149 6 D HN 0.487 nan 8.370 nan 0.000 0.488 7 G N 3.581 112.392 108.800 0.019 0.000 2.205 7 G HA2 -0.287 3.673 3.960 0.000 0.000 0.261 7 G HA3 -0.287 3.673 3.960 0.000 0.000 0.261 7 G C 0.404 175.310 174.900 0.010 0.000 0.980 7 G CA 0.160 45.267 45.100 0.013 0.000 0.632 7 G HN 0.538 nan 8.290 nan 0.000 0.533 8 K N 0.726 121.134 120.400 0.013 0.000 2.270 8 K HA 0.471 4.792 4.320 0.000 0.000 0.276 8 K C 0.464 177.067 176.600 0.005 0.000 1.023 8 K CA -0.291 56.002 56.287 0.010 0.000 0.955 8 K CB 0.712 33.222 32.500 0.017 0.000 0.975 8 K HN 0.237 nan 8.250 nan 0.000 0.471 9 R N 2.912 123.413 120.500 0.000 0.000 2.294 9 R HA 0.472 4.812 4.340 0.000 0.000 0.319 9 R C -0.391 175.906 176.300 -0.005 0.000 0.984 9 R CA -0.456 55.642 56.100 -0.004 0.000 0.861 9 R CB 0.741 31.038 30.300 -0.006 0.000 1.104 9 R HN 0.483 nan 8.270 nan 0.000 0.451 10 I N 3.882 124.448 120.570 -0.007 0.000 2.534 10 I HA 0.175 4.345 4.170 0.000 0.000 0.288 10 I C -0.925 175.187 176.117 -0.010 0.000 1.077 10 I CA -1.124 60.173 61.300 -0.005 0.000 1.051 10 I CB 2.127 40.128 38.000 0.003 0.000 1.234 10 I HN 0.274 nan 8.210 nan 0.000 0.425 11 L N 8.372 129.589 121.223 -0.009 0.000 2.290 11 L HA 0.547 4.888 4.340 0.000 0.000 0.284 11 L C -0.822 176.047 176.870 -0.001 0.000 1.078 11 L CA -0.157 54.677 54.840 -0.011 0.000 0.815 11 L CB 1.316 43.366 42.059 -0.015 0.000 1.162 11 L HN 0.342 nan 8.230 nan 0.000 0.435 12 V N 5.439 125.349 119.914 -0.007 0.000 2.376 12 V HA 0.428 4.549 4.120 0.000 0.000 0.287 12 V C 0.424 176.517 176.094 -0.002 0.000 1.015 12 V CA -0.466 61.834 62.300 0.000 0.000 0.834 12 V CB 1.402 33.217 31.823 -0.013 0.000 1.001 12 V HN 0.978 nan 8.190 nan 0.000 0.428 13 S N 3.047 118.747 115.700 -0.001 0.000 2.669 13 S HA 0.741 5.212 4.470 0.000 0.000 0.270 13 S C 1.095 175.690 174.600 -0.007 0.000 1.225 13 S CA 0.268 58.458 58.200 -0.017 0.000 0.991 13 S CB 1.495 64.658 63.200 -0.063 0.000 0.987 13 S HN 2.187 nan 8.310 nan 0.000 0.552 14 G N -0.081 108.720 108.800 0.000 0.000 2.157 14 G HA2 -0.211 3.750 3.960 0.000 0.000 0.248 14 G HA3 -0.211 3.750 3.960 0.000 0.000 0.248 14 G C -0.059 174.881 174.900 0.067 0.000 0.979 14 G CA 0.039 45.153 45.100 0.022 0.000 0.650 14 G HN 0.806 nan 8.290 nan 0.000 0.529 15 I N 0.335 120.949 120.570 0.073 0.000 2.471 15 I HA 0.381 4.551 4.170 0.000 0.000 0.286 15 I C 1.365 177.540 176.117 0.096 0.000 1.079 15 I CA -0.195 61.170 61.300 0.108 0.000 1.398 15 I CB 1.088 39.163 38.000 0.127 0.000 1.403 15 I HN 0.118 nan 8.210 nan 0.000 0.530 16 I N 4.320 124.945 120.570 0.092 0.000 4.530 16 I HA 0.085 4.255 4.170 0.000 0.000 0.318 16 I C 0.712 176.850 176.117 0.034 0.000 1.257 16 I CA 0.731 62.069 61.300 0.064 0.000 1.301 16 I CB 0.745 38.790 38.000 0.074 0.000 1.297 16 I HN 0.704 nan 8.210 nan 0.000 0.451 17 T N -2.492 112.075 114.554 0.023 0.000 2.804 17 T HA 0.274 4.624 4.350 0.000 0.000 0.290 17 T C 0.344 174.958 174.700 -0.143 0.000 1.099 17 T CA 0.031 62.102 62.100 -0.049 0.000 1.011 17 T CB 1.062 69.903 68.868 -0.044 0.000 1.291 17 T HN 0.204 nan 8.240 nan 0.000 0.523 18 D N 0.186 120.385 120.400 -0.335 0.000 2.363 18 D HA -0.057 4.583 4.640 0.000 0.000 0.220 18 D C 1.548 177.573 176.300 -0.459 0.000 0.994 18 D CA 0.895 54.404 54.000 -0.819 0.000 0.890 18 D CB -0.205 40.115 40.800 -0.801 0.000 0.906 18 D HN 0.545 nan 8.370 nan 0.000 0.530 19 S N -0.819 114.803 115.700 -0.130 0.000 2.540 19 S HA 0.115 4.585 4.470 0.000 0.000 0.218 19 S C 0.751 175.443 174.600 0.152 0.000 0.977 19 S CA -0.611 57.636 58.200 0.078 0.000 0.918 19 S CB -0.028 63.194 63.200 0.037 0.000 0.806 19 S HN -0.010 nan 8.310 nan 0.000 0.496 20 S N 2.042 117.812 115.700 0.117 0.000 2.563 20 S HA 0.181 4.651 4.470 0.000 0.000 0.294 20 S C 1.346 176.113 174.600 0.279 0.000 1.279 20 S CA -0.229 58.071 58.200 0.167 0.000 1.069 20 S CB 0.070 63.361 63.200 0.151 0.000 0.828 20 S HN 0.425 nan 8.310 nan 0.000 0.497 21 I N 2.378 123.083 120.570 0.226 0.000 2.264 21 I HA -0.286 3.885 4.170 0.000 0.000 0.248 21 I C 2.459 178.717 176.117 0.234 0.000 1.111 21 I CA 1.513 62.960 61.300 0.244 0.000 1.382 21 I CB -0.480 37.613 38.000 0.156 0.000 1.060 21 I HN 0.798 nan 8.210 nan 0.000 0.418 22 A N 0.188 123.110 122.820 0.169 0.000 2.019 22 A HA -0.238 4.083 4.320 0.000 0.000 0.219 22 A C 2.164 179.797 177.584 0.082 0.000 1.164 22 A CA 1.121 53.226 52.037 0.113 0.000 0.644 22 A CB -0.843 18.207 19.000 0.082 0.000 0.805 22 A HN 0.470 nan 8.150 nan 0.000 0.449 23 F N 0.301 120.237 119.950 -0.023 0.000 2.102 23 F HA -0.196 4.331 4.527 0.001 0.000 0.298 23 F C 2.513 178.191 175.800 -0.204 0.000 1.105 23 F CA 2.145 60.057 58.000 -0.147 0.000 1.239 23 F CB -0.206 38.639 39.000 -0.257 0.000 0.991 23 F HN 0.384 nan 8.300 nan 0.000 0.474 24 H N -0.018 119.174 119.070 0.204 0.000 2.395 24 H HA -0.068 4.489 4.556 0.000 0.000 0.299 24 H C 2.520 177.854 175.328 0.011 0.000 1.070 24 H CA 1.890 58.007 56.048 0.114 0.000 1.356 24 H CB -0.521 29.324 29.762 0.139 0.000 1.401 24 H HN 0.332 nan 8.280 nan 0.000 0.524 25 I N 0.952 121.595 120.570 0.121 0.000 2.127 25 I HA -0.288 3.883 4.170 0.000 0.000 0.241 25 I C 2.879 178.980 176.117 -0.027 0.000 1.075 25 I CA 1.172 62.506 61.300 0.056 0.000 1.334 25 I CB -0.340 37.700 38.000 0.066 0.000 1.040 25 I HN 0.163 nan 8.210 nan 0.000 0.405 26 A N 0.676 123.431 122.820 -0.109 0.000 1.883 26 A HA -0.269 4.051 4.320 0.000 0.000 0.217 26 A C 2.450 179.903 177.584 -0.219 0.000 1.186 26 A CA 2.004 53.933 52.037 -0.180 0.000 0.624 26 A CB -0.736 18.106 19.000 -0.264 0.000 0.822 26 A HN 0.385 nan 8.150 nan 0.000 0.444 27 R N -0.313 119.992 120.500 -0.326 0.000 2.080 27 R HA -0.131 4.209 4.340 0.000 0.000 0.236 27 R C 1.937 178.185 176.300 -0.086 0.000 1.137 27 R CA 2.115 58.072 56.100 -0.237 0.000 0.943 27 R CB -0.525 29.636 30.300 -0.233 0.000 0.846 27 R HN 0.300 nan 8.270 nan 0.000 0.431 28 V N 1.209 121.105 119.914 -0.029 0.000 2.343 28 V HA -0.211 3.909 4.120 0.000 0.000 0.247 28 V C 2.572 178.665 176.094 -0.001 0.000 1.051 28 V CA 1.836 64.141 62.300 0.008 0.000 1.036 28 V CB -0.849 30.998 31.823 0.041 0.000 0.654 28 V HN 0.568 nan 8.190 nan 0.000 0.451 29 A N -0.650 122.163 122.820 -0.012 0.000 1.883 29 A HA -0.303 4.018 4.320 0.000 0.000 0.217 29 A C 2.211 179.786 177.584 -0.015 0.000 1.186 29 A CA 2.082 54.116 52.037 -0.006 0.000 0.624 29 A CB -0.512 18.480 19.000 -0.012 0.000 0.822 29 A HN 0.616 nan 8.150 nan 0.000 0.444 30 Q N -0.618 119.158 119.800 -0.040 0.000 2.050 30 Q HA -0.217 4.124 4.340 0.000 0.000 0.202 30 Q C 1.969 177.956 176.000 -0.021 0.000 0.980 30 Q CA 1.678 57.457 55.803 -0.039 0.000 0.840 30 Q CB -0.252 28.447 28.738 -0.066 0.000 0.898 30 Q HN 0.778 nan 8.270 nan 0.000 0.424 31 E N 0.321 120.509 120.200 -0.019 0.000 2.219 31 E HA -0.187 4.163 4.350 0.000 0.000 0.198 31 E C 1.429 178.032 176.600 0.004 0.000 0.998 31 E CA 0.725 57.123 56.400 -0.004 0.000 0.818 31 E CB 0.111 29.812 29.700 0.002 0.000 0.741 31 E HN 0.261 nan 8.360 nan 0.000 0.477 32 Q N -0.857 118.948 119.800 0.008 0.000 2.246 32 Q HA 0.130 4.470 4.340 0.000 0.000 0.202 32 Q C 0.936 176.949 176.000 0.022 0.000 0.883 32 Q CA 0.596 56.411 55.803 0.019 0.000 0.952 32 Q CB 1.411 30.167 28.738 0.030 0.000 1.078 32 Q HN 0.414 nan 8.270 nan 0.000 0.493 33 G N 0.244 109.051 108.800 0.012 0.000 2.176 33 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 33 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 33 G C 0.359 175.264 174.900 0.009 0.000 0.986 33 G CA -0.023 45.084 45.100 0.012 0.000 0.643 33 G HN 0.557 nan 8.290 nan 0.000 0.522 34 A N 0.184 123.008 122.820 0.006 0.000 2.371 34 A HA 0.642 4.963 4.320 0.000 0.000 0.257 34 A C 0.555 178.134 177.584 -0.008 0.000 1.089 34 A CA 0.424 52.463 52.037 0.002 0.000 0.794 34 A CB 0.664 19.666 19.000 0.003 0.000 1.029 34 A HN 0.579 nan 8.150 nan 0.000 0.488 35 Q N 2.260 122.056 119.800 -0.008 0.000 2.314 35 Q HA 0.524 4.865 4.340 0.000 0.000 0.259 35 Q C -1.555 174.435 176.000 -0.017 0.000 0.951 35 Q CA -0.191 55.604 55.803 -0.013 0.000 0.909 35 Q CB 0.685 29.418 28.738 -0.009 0.000 1.236 35 Q HN 0.715 nan 8.270 nan 0.000 0.444 36 L N 3.160 124.367 121.223 -0.025 0.000 2.331 36 L HA 0.620 4.960 4.340 0.000 0.000 0.275 36 L C -0.427 176.427 176.870 -0.027 0.000 1.022 36 L CA -1.130 53.692 54.840 -0.029 0.000 0.812 36 L CB 1.933 43.965 42.059 -0.045 0.000 1.257 36 L HN 0.337 nan 8.230 nan 0.000 0.435 37 V N 3.543 123.442 119.914 -0.024 0.000 2.495 37 V HA 0.452 4.572 4.120 0.000 0.000 0.298 37 V C 0.016 176.095 176.094 -0.024 0.000 1.031 37 V CA -0.491 61.794 62.300 -0.024 0.000 0.871 37 V CB 2.029 33.839 31.823 -0.021 0.000 0.988 37 V HN 0.496 nan 8.190 nan 0.000 0.432 38 L N 4.186 125.395 121.223 -0.024 0.000 2.334 38 L HA 0.771 5.111 4.340 0.000 0.000 0.275 38 L C 0.393 177.254 176.870 -0.015 0.000 1.036 38 L CA -0.346 54.482 54.840 -0.020 0.000 0.807 38 L CB 2.059 44.106 42.059 -0.021 0.000 1.231 38 L HN 0.794 nan 8.230 nan 0.000 0.438 39 T N -1.131 113.419 114.554 -0.007 0.000 2.887 39 T HA 0.832 5.183 4.350 0.000 0.000 0.288 39 T C -0.279 174.434 174.700 0.021 0.000 1.021 39 T CA -0.711 61.388 62.100 -0.001 0.000 1.000 39 T CB 2.089 70.955 68.868 -0.003 0.000 1.034 39 T HN 0.781 nan 8.240 nan 0.000 0.467 40 G N 0.990 109.811 108.800 0.035 0.000 2.667 40 G HA2 0.592 4.552 3.960 0.000 0.000 0.298 40 G HA3 0.592 4.552 3.960 0.000 0.000 0.298 40 G C -1.991 172.985 174.900 0.127 0.000 1.377 40 G CA -0.830 44.309 45.100 0.064 0.000 0.964 40 G HN 0.754 nan 8.290 nan 0.000 0.493 41 F N 2.155 122.094 119.950 -0.019 0.000 2.426 41 F HA 0.533 5.060 4.527 -0.000 0.000 0.348 41 F C 0.775 176.564 175.800 -0.020 0.000 1.124 41 F CA -0.583 57.408 58.000 -0.016 0.000 1.008 41 F CB 1.697 40.677 39.000 -0.034 0.000 1.139 41 F HN 0.744 nan 8.300 nan 0.000 0.452 42 D N 2.841 122.906 120.400 -0.558 0.000 4.018 42 D HA -0.283 4.357 4.640 0.000 0.000 0.207 42 D C 0.327 176.427 176.300 -0.334 0.000 1.219 42 D CA 1.875 55.468 54.000 -0.679 0.000 2.366 42 D CB -0.661 39.349 40.800 -1.317 0.000 1.202 42 D HN 0.737 nan 8.370 nan 0.000 0.414 43 R N 0.861 121.198 120.500 -0.272 0.000 3.956 43 R HA 0.234 4.574 4.340 0.000 0.000 0.237 43 R C 0.957 177.201 176.300 -0.093 0.000 1.552 43 R CA -0.473 55.535 56.100 -0.154 0.000 1.529 43 R CB 0.201 30.425 30.300 -0.126 0.000 1.376 43 R HN 0.272 nan 8.270 nan 0.000 0.733 44 L N 0.683 121.855 121.223 -0.084 0.000 2.141 44 L HA -0.110 4.230 4.340 0.000 0.000 0.209 44 L C 2.382 179.230 176.870 -0.038 0.000 1.094 44 L CA 1.648 56.456 54.840 -0.053 0.000 0.763 44 L CB -0.660 41.368 42.059 -0.052 0.000 0.908 44 L HN 0.448 nan 8.230 nan 0.000 0.437 45 R N 0.034 120.509 120.500 -0.042 0.000 2.073 45 R HA -0.207 4.134 4.340 0.000 0.000 0.234 45 R C 2.339 178.624 176.300 -0.025 0.000 1.134 45 R CA 1.397 57.478 56.100 -0.031 0.000 0.952 45 R CB -0.271 30.009 30.300 -0.033 0.000 0.850 45 R HN 0.199 nan 8.270 nan 0.000 0.433 46 L N 0.973 122.177 121.223 -0.032 0.000 2.012 46 L HA -0.159 4.181 4.340 0.000 0.000 0.210 46 L C 1.921 178.785 176.870 -0.010 0.000 1.073 46 L CA 1.831 56.656 54.840 -0.025 0.000 0.748 46 L CB -0.404 41.635 42.059 -0.034 0.000 0.891 46 L HN 0.252 nan 8.230 nan 0.000 0.431 47 I N -0.817 119.749 120.570 -0.007 0.000 2.252 47 I HA -0.268 3.902 4.170 0.000 0.000 0.245 47 I C 2.576 178.709 176.117 0.026 0.000 1.102 47 I CA 1.257 62.568 61.300 0.018 0.000 1.385 47 I CB -0.416 37.594 38.000 0.018 0.000 1.064 47 I HN 0.398 nan 8.210 nan 0.000 0.414 48 Q N 1.249 121.054 119.800 0.008 0.000 2.077 48 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 48 Q C 2.328 178.340 176.000 0.019 0.000 0.989 48 Q CA 1.803 57.611 55.803 0.010 0.000 0.853 48 Q CB -0.374 28.362 28.738 -0.004 0.000 0.907 48 Q HN 0.234 nan 8.270 nan 0.000 0.418 49 R N -0.127 120.379 120.500 0.011 0.000 2.081 49 R HA -0.119 4.222 4.340 0.000 0.000 0.235 49 R C 1.962 178.277 176.300 0.026 0.000 1.131 49 R CA 1.446 57.552 56.100 0.011 0.000 0.960 49 R CB -0.416 29.881 30.300 -0.004 0.000 0.856 49 R HN 0.359 nan 8.270 nan 0.000 0.436 50 I N 1.228 121.817 120.570 0.031 0.000 2.163 50 I HA -0.241 3.929 4.170 0.000 0.000 0.243 50 I C 2.401 178.638 176.117 0.201 0.000 1.085 50 I CA 2.152 63.486 61.300 0.056 0.000 1.347 50 I CB -1.733 36.291 38.000 0.040 0.000 1.044 50 I HN 0.299 nan 8.210 nan 0.000 0.408 51 T N -2.398 112.259 114.554 0.172 0.000 3.085 51 T HA -0.074 4.276 4.350 0.000 0.000 0.263 51 T C 1.392 176.149 174.700 0.094 0.000 1.127 51 T CA 0.608 62.805 62.100 0.161 0.000 1.103 51 T CB -0.331 68.574 68.868 0.061 0.000 0.921 51 T HN 0.163 nan 8.240 nan 0.000 0.510 52 D N 1.775 122.221 120.400 0.076 0.000 2.228 52 D HA -0.080 4.561 4.640 0.000 0.000 0.203 52 D C 2.109 178.449 176.300 0.067 0.000 0.988 52 D CA 0.902 54.931 54.000 0.049 0.000 0.864 52 D CB -0.184 40.636 40.800 0.033 0.000 0.928 52 D HN 0.316 nan 8.370 nan 0.000 0.469 53 R N -0.168 120.410 120.500 0.130 0.000 2.276 53 R HA 0.158 4.499 4.340 0.000 0.000 0.203 53 R C 0.634 177.039 176.300 0.175 0.000 1.017 53 R CA -0.068 56.133 56.100 0.167 0.000 1.010 53 R CB -0.274 30.150 30.300 0.208 0.000 0.900 53 R HN 0.193 nan 8.270 nan 0.000 0.469 54 L N 1.625 122.893 121.223 0.075 0.000 2.483 54 L HA 0.036 4.376 4.340 0.000 0.000 0.276 54 L C -1.145 175.698 176.870 -0.045 0.000 1.213 54 L CA -1.187 53.589 54.840 -0.107 0.000 0.843 54 L CB 0.362 42.289 42.059 -0.220 0.000 1.107 54 L HN -0.017 nan 8.230 nan 0.000 0.487 55 P HA -0.098 nan 4.420 nan 0.000 0.221 55 P C -0.281 177.004 177.300 -0.025 0.000 1.145 55 P CA 0.957 64.042 63.100 -0.025 0.000 0.795 55 P CB 0.258 31.940 31.700 -0.029 0.000 0.775 56 A N -2.393 120.403 122.820 -0.040 0.000 2.515 56 A HA 0.646 4.967 4.320 0.000 0.000 0.296 56 A C -0.266 177.298 177.584 -0.033 0.000 1.094 56 A CA -0.680 51.338 52.037 -0.031 0.000 0.718 56 A CB 0.842 19.823 19.000 -0.031 0.000 1.307 56 A HN -0.016 nan 8.150 nan 0.000 0.408 57 K N -0.049 120.337 120.400 -0.023 0.000 2.382 57 K HA 0.643 4.963 4.320 0.000 0.000 0.275 57 K C 0.087 176.671 176.600 -0.027 0.000 1.009 57 K CA 0.289 56.564 56.287 -0.020 0.000 0.970 57 K CB 0.439 nan 32.500 nan 0.000 0.934 57 K HN 2.424 nan 8.250 nan 0.000 0.479 58 A N 3.415 126.218 122.820 -0.027 0.000 2.437 58 A HA 0.691 5.011 4.320 0.000 0.000 0.293 58 A C -2.919 174.650 177.584 -0.024 0.000 1.038 58 A CA -1.472 50.547 52.037 -0.030 0.000 0.708 58 A CB 1.251 20.225 19.000 -0.043 0.000 1.251 58 A HN 0.617 nan 8.150 nan 0.000 0.409 59 P HA 0.294 nan 4.420 nan 0.000 0.265 59 P C -0.789 176.498 177.300 -0.022 0.000 1.193 59 P CA 0.025 63.113 63.100 -0.021 0.000 0.765 59 P CB 0.685 32.373 31.700 -0.020 0.000 0.823 60 L N 4.414 125.624 121.223 -0.022 0.000 2.305 60 L HA 0.438 4.778 4.340 0.000 0.000 0.284 60 L C -1.050 175.802 176.870 -0.030 0.000 1.013 60 L CA -0.409 54.418 54.840 -0.022 0.000 0.819 60 L CB 0.797 42.846 42.059 -0.016 0.000 1.227 60 L HN 0.215 nan 8.230 nan 0.000 0.417 61 L N 3.875 125.078 121.223 -0.034 0.000 2.346 61 L HA 0.542 4.882 4.340 0.000 0.000 0.274 61 L C -0.043 176.789 176.870 -0.064 0.000 1.007 61 L CA -0.735 54.073 54.840 -0.053 0.000 0.818 61 L CB 1.902 43.930 42.059 -0.051 0.000 1.284 61 L HN 0.608 nan 8.230 nan 0.000 0.424 62 E N 2.665 122.797 120.200 -0.113 0.000 2.316 62 E HA 0.348 4.698 4.350 0.000 0.000 0.275 62 E C -1.405 175.085 176.600 -0.183 0.000 1.029 62 E CA -0.493 55.822 56.400 -0.143 0.000 0.871 62 E CB 1.096 30.657 29.700 -0.231 0.000 1.022 62 E HN 0.362 nan 8.360 nan 0.000 0.418 63 L N 5.386 126.609 121.223 -0.000 0.000 2.555 63 L HA 0.293 4.633 4.340 0.000 0.000 0.264 63 L C -1.718 175.323 176.870 0.286 0.000 0.972 63 L CA -0.536 54.371 54.840 0.111 0.000 0.876 63 L CB 1.729 43.818 42.059 0.050 0.000 1.216 63 L HN 0.445 nan 8.230 nan 0.000 0.415 64 D N 3.657 124.390 120.400 0.555 0.000 2.359 64 D HA 0.169 4.809 4.640 0.000 0.000 0.230 64 D C 0.883 177.209 176.300 0.043 0.000 1.118 64 D CA -0.121 54.050 54.000 0.286 0.000 0.844 64 D CB 1.807 42.814 40.800 0.346 0.000 1.059 64 D HN 0.346 nan 8.370 nan 0.000 0.493 65 V N 3.983 123.828 119.914 -0.115 0.000 2.867 65 V HA -0.177 3.944 4.120 0.000 0.000 0.260 65 V C 1.905 177.921 176.094 -0.130 0.000 1.099 65 V CA 1.641 63.895 62.300 -0.077 0.000 1.122 65 V CB -0.332 31.436 31.823 -0.091 0.000 0.708 65 V HN 0.642 nan 8.190 nan 0.000 0.490 66 Q N -0.597 119.027 119.800 -0.294 0.000 2.403 66 Q HA 0.064 4.404 4.340 0.000 0.000 0.203 66 Q C 0.651 176.575 176.000 -0.126 0.000 0.932 66 Q CA -0.110 55.471 55.803 -0.369 0.000 0.945 66 Q CB 0.100 28.549 28.738 -0.482 0.000 1.045 66 Q HN 0.460 nan 8.270 nan 0.000 0.511 67 N N 1.353 119.977 118.700 -0.127 0.000 2.485 67 N HA -0.002 4.738 4.740 0.000 0.000 0.243 67 N C 0.478 175.955 175.510 -0.056 0.000 0.987 67 N CA 0.128 53.067 53.050 -0.185 0.000 0.940 67 N CB 1.047 39.184 38.487 -0.585 0.000 1.122 67 N HN -0.027 nan 8.380 nan 0.000 0.509 68 E N 1.804 122.002 120.200 -0.003 0.000 2.118 68 E HA -0.210 4.141 4.350 0.000 0.000 0.195 68 E C 1.056 177.688 176.600 0.054 0.000 0.992 68 E CA 0.962 57.391 56.400 0.048 0.000 0.804 68 E CB 0.230 29.957 29.700 0.045 0.000 0.741 68 E HN 0.708 nan 8.360 nan 0.000 0.458 69 E N 0.465 120.686 120.200 0.036 0.000 2.106 69 E HA -0.168 4.182 4.350 0.000 0.000 0.192 69 E C 1.879 178.578 176.600 0.165 0.000 0.984 69 E CA 0.820 57.269 56.400 0.081 0.000 0.806 69 E CB -0.135 29.608 29.700 0.072 0.000 0.750 69 E HN 0.551 nan 8.360 nan 0.000 0.458 70 H N 0.035 119.122 119.070 0.029 0.000 2.352 70 H HA -0.098 4.458 4.556 0.001 0.000 0.299 70 H C 2.427 177.768 175.328 0.022 0.000 1.097 70 H CA 1.191 57.254 56.048 0.026 0.000 1.311 70 H CB 0.200 29.982 29.762 0.033 0.000 1.377 70 H HN 0.135 nan 8.280 nan 0.000 0.504 71 L N 0.108 121.429 121.223 0.164 0.000 2.056 71 L HA -0.115 4.225 4.340 0.000 0.000 0.207 71 L C 2.913 179.821 176.870 0.064 0.000 1.078 71 L CA 0.736 55.632 54.840 0.094 0.000 0.749 71 L CB -0.320 41.792 42.059 0.088 0.000 0.901 71 L HN 0.274 nan 8.230 nan 0.000 0.433 72 A N -0.101 122.760 122.820 0.068 0.000 1.933 72 A HA -0.197 4.123 4.320 0.000 0.000 0.218 72 A C 2.427 180.035 177.584 0.040 0.000 1.175 72 A CA 1.998 54.065 52.037 0.049 0.000 0.628 72 A CB -0.566 18.463 19.000 0.049 0.000 0.814 72 A HN 0.516 nan 8.150 nan 0.000 0.444 73 S N -0.956 114.773 115.700 0.049 0.000 2.548 73 S HA 0.172 4.642 4.470 0.000 0.000 0.215 73 S C 1.728 176.337 174.600 0.014 0.000 0.976 73 S CA 0.402 58.620 58.200 0.030 0.000 0.908 73 S CB -0.332 62.889 63.200 0.034 0.000 0.781 73 S HN 0.425 nan 8.310 nan 0.000 0.519 74 L N 1.416 122.650 121.223 0.018 0.000 1.989 74 L HA -0.138 4.202 4.340 0.000 0.000 0.211 74 L C 2.942 179.807 176.870 -0.010 0.000 1.071 74 L CA 2.027 56.867 54.840 0.001 0.000 0.749 74 L CB -1.099 40.964 42.059 0.006 0.000 0.890 74 L HN 0.505 nan 8.230 nan 0.000 0.431 75 A N -0.327 122.487 122.820 -0.010 0.000 1.908 75 A HA -0.168 4.153 4.320 0.000 0.000 0.218 75 A C 2.279 179.856 177.584 -0.011 0.000 1.181 75 A CA 1.722 53.750 52.037 -0.016 0.000 0.627 75 A CB -1.256 17.733 19.000 -0.018 0.000 0.818 75 A HN 0.557 nan 8.150 nan 0.000 0.445 76 G N -0.503 108.294 108.800 -0.005 0.000 2.421 76 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 76 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 76 G C 1.757 176.651 174.900 -0.009 0.000 1.171 76 G CA 0.892 45.990 45.100 -0.004 0.000 0.775 76 G HN 0.580 nan 8.290 nan 0.000 0.543 77 R N -0.203 120.289 120.500 -0.013 0.000 2.091 77 R HA -0.043 4.298 4.340 0.000 0.000 0.238 77 R C 2.645 178.933 176.300 -0.020 0.000 1.136 77 R CA 1.244 57.332 56.100 -0.019 0.000 0.959 77 R CB -0.627 29.655 30.300 -0.030 0.000 0.856 77 R HN 0.314 nan 8.270 nan 0.000 0.437 78 V N 0.557 120.459 119.914 -0.020 0.000 2.358 78 V HA -0.226 3.894 4.120 0.000 0.000 0.246 78 V C 2.181 178.265 176.094 -0.016 0.000 1.047 78 V CA 2.139 64.427 62.300 -0.020 0.000 1.035 78 V CB -0.565 31.245 31.823 -0.022 0.000 0.658 78 V HN 0.394 nan 8.190 nan 0.000 0.452 79 T N -0.647 113.899 114.554 -0.013 0.000 2.746 79 T HA -0.247 4.103 4.350 0.000 0.000 0.267 79 T C 1.867 176.562 174.700 -0.009 0.000 1.039 79 T CA 1.825 63.919 62.100 -0.010 0.000 1.142 79 T CB -0.213 68.652 68.868 -0.006 0.000 0.866 79 T HN 0.594 nan 8.240 nan 0.000 0.444 80 E N 0.686 120.881 120.200 -0.010 0.000 2.070 80 E HA -0.192 4.158 4.350 0.000 0.000 0.197 80 E C 2.345 178.938 176.600 -0.011 0.000 1.004 80 E CA 1.251 57.645 56.400 -0.010 0.000 0.805 80 E CB -0.208 29.485 29.700 -0.011 0.000 0.744 80 E HN 0.491 nan 8.360 nan 0.000 0.451 81 A N 0.800 123.611 122.820 -0.014 0.000 1.930 81 A HA -0.107 4.213 4.320 0.000 0.000 0.217 81 A C 2.133 179.709 177.584 -0.013 0.000 1.175 81 A CA 1.431 53.459 52.037 -0.015 0.000 0.627 81 A CB -0.588 18.401 19.000 -0.018 0.000 0.815 81 A HN 0.522 nan 8.150 nan 0.000 0.443 82 I N -4.779 115.784 120.570 -0.012 0.000 3.968 82 I HA 0.510 4.680 4.170 0.000 0.000 0.328 82 I C 0.808 176.920 176.117 -0.007 0.000 1.290 82 I CA 0.333 61.627 61.300 -0.010 0.000 1.163 82 I CB -0.114 37.880 38.000 -0.010 0.000 1.024 82 I HN 0.379 nan 8.210 nan 0.000 0.413 83 G N 2.069 110.865 108.800 -0.007 0.000 3.055 83 G HA2 0.152 4.112 3.960 0.000 0.000 0.686 83 G HA3 0.152 4.112 3.960 0.000 0.000 0.686 83 G C -0.081 174.817 174.900 -0.003 0.000 1.087 83 G CA -0.588 44.509 45.100 -0.005 0.000 0.779 83 G HN 0.805 nan 8.290 nan 0.000 0.599 84 A N 0.981 123.799 122.820 -0.002 0.000 2.603 84 A HA 0.586 4.907 4.320 0.000 0.000 0.235 84 A C 2.224 179.809 177.584 0.000 0.000 1.035 84 A CA 2.589 54.626 52.037 -0.001 0.000 0.755 84 A CB -0.059 18.941 19.000 0.000 0.000 0.954 84 A HN 3.014 nan 8.150 nan 0.000 0.511 85 G N 1.906 110.707 108.800 0.002 0.000 2.205 85 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 85 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 85 G C 0.087 174.989 174.900 0.003 0.000 0.980 85 G CA 0.615 45.717 45.100 0.003 0.000 0.632 85 G HN 1.035 nan 8.290 nan 0.000 0.533 86 N N 0.123 118.823 118.700 0.001 0.000 2.405 86 N HA 0.622 5.363 4.740 0.000 0.000 0.299 86 N C -0.217 175.292 175.510 -0.002 0.000 1.075 86 N CA -0.548 52.502 53.050 -0.000 0.000 0.884 86 N CB 1.300 39.785 38.487 -0.002 0.000 1.194 86 N HN 0.192 nan 8.380 nan 0.000 0.491 87 K N 1.021 121.420 120.400 -0.001 0.000 2.352 87 K HA 0.498 4.818 4.320 0.000 0.000 0.240 87 K C -0.842 175.753 176.600 -0.009 0.000 1.017 87 K CA -0.795 55.489 56.287 -0.004 0.000 0.851 87 K CB 1.746 34.248 32.500 0.002 0.000 1.261 87 K HN 0.229 nan 8.250 nan 0.000 0.451 88 L N 1.625 122.838 121.223 -0.016 0.000 2.397 88 L HA 0.091 4.432 4.340 0.000 0.000 0.271 88 L C 0.694 177.555 176.870 -0.015 0.000 1.148 88 L CA 0.066 54.895 54.840 -0.018 0.000 0.825 88 L CB 0.508 42.550 42.059 -0.029 0.000 1.117 88 L HN 0.671 nan 8.230 nan 0.000 0.456 89 D N 1.413 121.807 120.400 -0.009 0.000 2.355 89 D HA 0.150 4.790 4.640 0.000 0.000 0.206 89 D C 0.625 176.923 176.300 -0.004 0.000 1.010 89 D CA 0.422 54.419 54.000 -0.005 0.000 0.875 89 D CB 1.171 41.971 40.800 -0.000 0.000 0.966 89 D HN 0.670 nan 8.370 nan 0.000 0.512 90 G N 0.122 108.919 108.800 -0.004 0.000 2.696 90 G HA2 0.506 4.466 3.960 0.000 0.000 0.295 90 G HA3 0.506 4.466 3.960 0.000 0.000 0.295 90 G C -1.507 173.392 174.900 -0.001 0.000 1.398 90 G CA -0.327 44.775 45.100 0.004 0.000 0.920 90 G HN -0.069 nan 8.290 nan 0.000 0.492 91 V N 0.790 120.708 119.914 0.007 0.000 2.623 91 V HA 0.545 4.665 4.120 0.000 0.000 0.304 91 V C -0.594 175.534 176.094 0.056 0.000 1.054 91 V CA -0.678 61.627 62.300 0.009 0.000 0.882 91 V CB 1.928 33.733 31.823 -0.029 0.000 1.002 91 V HN 0.653 nan 8.190 nan 0.000 0.424 92 V N 4.311 124.267 119.914 0.069 0.000 2.378 92 V HA 0.416 4.537 4.120 0.000 0.000 0.288 92 V C -0.309 175.874 176.094 0.150 0.000 1.016 92 V CA -0.620 61.749 62.300 0.116 0.000 0.840 92 V CB 1.472 33.344 31.823 0.082 0.000 0.994 92 V HN 0.892 nan 8.190 nan 0.000 0.431 93 H N 3.913 123.065 119.070 0.136 0.000 2.594 93 H HA 0.438 4.994 4.556 0.000 0.000 0.304 93 H C -0.385 175.026 175.328 0.139 0.000 1.068 93 H CA 0.018 56.163 56.048 0.161 0.000 1.308 93 H CB 1.684 31.644 29.762 0.330 0.000 1.409 93 H HN 0.609 nan 8.280 nan 0.000 0.460 94 S N 7.135 122.819 115.700 -0.027 0.000 2.399 94 S HA 0.366 4.837 4.470 0.000 0.000 0.198 94 S C -0.690 173.886 174.600 -0.041 0.000 1.294 94 S CA -0.550 57.682 58.200 0.053 0.000 1.237 94 S CB -0.702 62.544 63.200 0.075 0.000 1.286 94 S HN 0.585 nan 8.310 nan 0.000 0.404 95 I N 1.723 122.190 120.570 -0.172 0.000 2.465 95 I HA 0.716 4.886 4.170 0.000 0.000 0.291 95 I C 0.299 176.466 176.117 0.083 0.000 1.014 95 I CA -0.711 60.498 61.300 -0.152 0.000 1.093 95 I CB 2.174 39.908 38.000 -0.443 0.000 1.267 95 I HN 0.490 nan 8.210 nan 0.000 0.431 96 G N 5.326 114.194 108.800 0.114 0.000 2.759 96 G HA2 0.680 4.640 3.960 0.000 0.000 0.297 96 G HA3 0.680 4.640 3.960 0.000 0.000 0.297 96 G C -2.109 172.932 174.900 0.235 0.000 1.434 96 G CA -0.379 44.826 45.100 0.176 0.000 0.980 96 G HN 0.360 nan 8.290 nan 0.000 0.531 97 F N 1.583 121.560 119.950 0.046 0.000 2.672 97 F HA 0.803 5.329 4.527 -0.001 0.000 0.311 97 F C -1.525 174.304 175.800 0.048 0.000 1.113 97 F CA -1.165 56.852 58.000 0.030 0.000 0.996 97 F CB 2.535 41.524 39.000 -0.017 0.000 1.286 97 F HN 0.623 nan 8.300 nan 0.000 0.441 98 M N 7.817 126.874 119.600 -0.905 0.000 2.271 98 M HA 0.588 5.068 4.480 0.000 0.000 0.285 98 M C -2.861 172.806 176.300 -1.056 0.000 1.059 98 M CA -2.256 52.629 55.300 -0.691 0.000 0.940 98 M CB 1.961 34.435 32.600 -0.210 0.000 1.636 98 M HN 0.252 nan 8.290 nan 0.000 0.460 99 P HA 0.049 nan 4.420 nan 0.000 0.267 99 P C -0.009 177.156 177.300 -0.225 0.000 1.195 99 P CA 0.183 63.072 63.100 -0.352 0.000 0.773 99 P CB 0.467 32.118 31.700 -0.081 0.000 0.837 100 Q N 0.722 120.454 119.800 -0.112 0.000 2.197 100 Q HA -0.186 4.154 4.340 0.000 0.000 0.207 100 Q C 1.758 177.741 176.000 -0.029 0.000 0.984 100 Q CA 2.276 58.043 55.803 -0.060 0.000 0.869 100 Q CB -0.663 28.066 28.738 -0.016 0.000 0.906 100 Q HN 0.672 nan 8.270 nan 0.000 0.426 101 T N -2.945 111.592 114.554 -0.029 0.000 2.929 101 T HA -0.065 4.286 4.350 0.000 0.000 0.271 101 T C 1.619 176.331 174.700 0.020 0.000 1.085 101 T CA 1.062 63.157 62.100 -0.009 0.000 1.125 101 T CB -0.256 68.591 68.868 -0.035 0.000 0.874 101 T HN 0.328 nan 8.240 nan 0.000 0.494 102 G N 0.133 108.938 108.800 0.008 0.000 3.088 102 G HA2 0.530 4.490 3.960 0.000 0.000 0.212 102 G HA3 0.530 4.490 3.960 0.000 0.000 0.212 102 G C 0.231 175.287 174.900 0.259 0.000 1.173 102 G CA -0.378 44.817 45.100 0.159 0.000 0.779 102 G HN 0.452 nan 8.290 nan 0.000 0.540 103 M N -1.825 117.848 119.600 0.121 0.000 2.716 103 M HA 0.533 5.013 4.480 0.000 0.000 0.278 103 M C 0.826 177.149 176.300 0.039 0.000 1.281 103 M CA -0.035 55.311 55.300 0.077 0.000 0.814 103 M CB 1.902 34.498 32.600 -0.006 0.000 1.719 103 M HN 0.301 nan 8.290 nan 0.000 0.457 104 G N 1.204 109.999 108.800 -0.008 0.000 2.564 104 G HA2 -0.255 3.706 3.960 0.000 0.000 0.273 104 G HA3 -0.255 3.706 3.960 0.000 0.000 0.273 104 G C 0.252 175.158 174.900 0.010 0.000 1.242 104 G CA 0.194 45.278 45.100 -0.027 0.000 0.951 104 G HN 0.992 nan 8.290 nan 0.000 0.564 105 I N 1.204 121.779 120.570 0.007 0.000 3.428 105 I HA 0.163 4.333 4.170 0.000 0.000 0.286 105 I C 0.722 176.862 176.117 0.039 0.000 1.287 105 I CA 1.134 62.446 61.300 0.020 0.000 1.396 105 I CB -1.642 36.365 38.000 0.011 0.000 1.062 105 I HN 0.484 nan 8.210 nan 0.000 0.471 106 N N 4.090 122.818 118.700 0.046 0.000 2.365 106 N HA 0.076 4.817 4.740 0.000 0.000 0.265 106 N C -2.444 173.125 175.510 0.099 0.000 1.288 106 N CA -0.753 52.336 53.050 0.066 0.000 0.869 106 N CB 0.167 38.691 38.487 0.063 0.000 1.071 106 N HN 0.115 nan 8.380 nan 0.000 0.480 107 P HA -0.067 nan 4.420 nan 0.000 0.264 107 P C 0.279 177.695 177.300 0.193 0.000 1.183 107 P CA 0.054 63.225 63.100 0.119 0.000 0.763 107 P CB 0.259 32.034 31.700 0.125 0.000 0.807 108 F N 3.672 123.617 119.950 -0.008 0.000 2.087 108 F HA -0.260 4.268 4.527 0.002 0.000 0.299 108 F C 1.669 177.703 175.800 0.390 0.000 1.100 108 F CA 1.788 59.828 58.000 0.067 0.000 1.226 108 F CB -0.487 38.339 39.000 -0.290 0.000 0.983 108 F HN 0.184 nan 8.300 nan 0.000 0.479 109 F N 0.546 120.684 119.950 0.314 0.000 2.451 109 F HA -0.104 4.423 4.527 -0.001 0.000 0.299 109 F C 2.016 177.884 175.800 0.113 0.000 1.101 109 F CA 0.998 59.124 58.000 0.209 0.000 1.436 109 F CB -1.123 37.998 39.000 0.200 0.000 1.074 109 F HN 0.023 nan 8.300 nan 0.000 0.553 110 D N -0.219 120.350 120.400 0.282 0.000 2.349 110 D HA 0.130 4.770 4.640 0.000 0.000 0.215 110 D C 0.948 177.284 176.300 0.060 0.000 1.016 110 D CA 0.239 54.330 54.000 0.151 0.000 0.870 110 D CB -0.170 40.706 40.800 0.127 0.000 0.917 110 D HN 0.036 nan 8.370 nan 0.000 0.524 111 A N 2.072 124.908 122.820 0.026 0.000 2.444 111 A HA 0.357 4.677 4.320 0.000 0.000 0.273 111 A C -2.188 175.255 177.584 -0.236 0.000 1.136 111 A CA -0.910 51.029 52.037 -0.163 0.000 0.799 111 A CB -0.024 18.736 19.000 -0.400 0.000 1.081 111 A HN -0.072 nan 8.150 nan 0.000 0.509 112 P HA 0.052 nan 4.420 nan 0.000 0.271 112 P C 0.418 177.600 177.300 -0.197 0.000 1.216 112 P CA -0.127 62.897 63.100 -0.127 0.000 0.776 112 P CB 0.333 31.982 31.700 -0.085 0.000 0.881 113 Y N 3.428 123.584 120.300 -0.240 0.000 2.256 113 Y HA -0.260 4.290 4.550 0.000 0.000 0.288 113 Y C 2.257 178.036 175.900 -0.201 0.000 1.155 113 Y CA 2.119 60.057 58.100 -0.270 0.000 1.203 113 Y CB -0.910 37.432 38.460 -0.195 0.000 0.980 113 Y HN 0.441 nan 8.280 nan 0.000 0.530 114 A N -0.033 122.642 122.820 -0.241 0.000 1.940 114 A HA -0.226 4.095 4.320 0.000 0.000 0.219 114 A C 1.972 179.386 177.584 -0.283 0.000 1.176 114 A CA 2.137 54.024 52.037 -0.250 0.000 0.631 114 A CB -0.780 18.157 19.000 -0.105 0.000 0.814 114 A HN 0.509 nan 8.150 nan 0.000 0.446 115 D N -0.427 119.819 120.400 -0.257 0.000 2.084 115 D HA -0.078 4.562 4.640 0.000 0.000 0.196 115 D C 2.142 178.266 176.300 -0.295 0.000 0.985 115 D CA 1.425 55.299 54.000 -0.211 0.000 0.826 115 D CB -0.551 40.140 40.800 -0.181 0.000 0.978 115 D HN 0.191 nan 8.370 nan 0.000 0.456 116 V N 0.732 120.354 119.914 -0.486 0.000 2.287 116 V HA -0.252 3.868 4.120 0.000 0.000 0.248 116 V C 2.581 178.417 176.094 -0.429 0.000 1.053 116 V CA 2.013 63.996 62.300 -0.529 0.000 1.027 116 V CB -0.723 30.590 31.823 -0.850 0.000 0.646 116 V HN 0.196 nan 8.190 nan 0.000 0.447 117 S N -0.631 114.628 115.700 -0.736 0.000 2.370 117 S HA -0.298 4.172 4.470 0.000 0.000 0.226 117 S C 2.142 176.627 174.600 -0.192 0.000 1.033 117 S CA 2.270 60.125 58.200 -0.575 0.000 1.011 117 S CB -0.307 62.410 63.200 -0.805 0.000 0.852 117 S HN 0.648 nan 8.310 nan 0.000 0.457 118 K N 0.100 120.418 120.400 -0.136 0.000 2.057 118 K HA -0.043 4.278 4.320 0.000 0.000 0.207 118 K C 2.173 178.844 176.600 0.118 0.000 1.049 118 K CA 1.428 57.734 56.287 0.032 0.000 0.931 118 K CB -0.890 31.641 32.500 0.052 0.000 0.714 118 K HN 0.422 nan 8.250 nan 0.000 0.440 119 G N 1.395 110.235 108.800 0.066 0.000 2.421 119 G HA2 -0.226 3.735 3.960 0.000 0.000 0.216 119 G HA3 -0.226 3.735 3.960 0.000 0.000 0.216 119 G C 1.503 176.484 174.900 0.135 0.000 1.171 119 G CA 1.007 46.164 45.100 0.096 0.000 0.775 119 G HN 0.292 nan 8.290 nan 0.000 0.543 120 I N -0.428 120.203 120.570 0.102 0.000 2.394 120 I HA -0.110 4.060 4.170 0.000 0.000 0.251 120 I C 2.392 178.646 176.117 0.228 0.000 1.136 120 I CA 1.058 62.451 61.300 0.155 0.000 1.425 120 I CB -0.382 37.694 38.000 0.127 0.000 1.079 120 I HN 0.316 nan 8.210 nan 0.000 0.425 121 H N 1.278 120.390 119.070 0.069 0.000 2.267 121 H HA -0.194 4.362 4.556 0.000 0.000 0.297 121 H C 2.435 177.862 175.328 0.166 0.000 1.080 121 H CA 1.955 58.058 56.048 0.092 0.000 1.278 121 H CB 0.151 29.906 29.762 -0.011 0.000 1.365 121 H HN 0.185 nan 8.280 nan 0.000 0.489 122 I N -0.142 120.556 120.570 0.214 0.000 2.315 122 I HA -0.209 3.961 4.170 0.000 0.000 0.248 122 I C 2.257 178.510 176.117 0.227 0.000 1.117 122 I CA 1.149 62.514 61.300 0.107 0.000 1.404 122 I CB -0.052 37.973 38.000 0.041 0.000 1.071 122 I HN 0.242 nan 8.210 nan 0.000 0.419 123 S N -0.128 115.719 115.700 0.245 0.000 2.458 123 S HA 0.206 4.676 4.470 0.000 0.000 0.223 123 S C 1.668 176.407 174.600 0.231 0.000 1.019 123 S CA 0.790 59.141 58.200 0.251 0.000 0.937 123 S CB 0.433 63.752 63.200 0.199 0.000 0.788 123 S HN 0.510 nan 8.310 nan 0.000 0.511 124 A N -0.149 122.809 122.820 0.230 0.000 1.989 124 A HA 0.347 4.667 4.320 0.000 0.000 0.201 124 A C 1.621 179.336 177.584 0.220 0.000 1.720 124 A CA -0.012 52.132 52.037 0.178 0.000 0.956 124 A CB -0.997 18.107 19.000 0.173 0.000 1.094 124 A HN 0.360 nan 8.150 nan 0.000 0.561 125 Y N 2.418 122.810 120.300 0.154 0.000 2.224 125 Y HA -0.221 4.329 4.550 0.001 0.000 0.289 125 Y C 2.728 178.734 175.900 0.176 0.000 1.146 125 Y CA 2.314 60.493 58.100 0.133 0.000 1.182 125 Y CB -0.089 38.417 38.460 0.076 0.000 0.983 125 Y HN 0.402 nan 8.280 nan 0.000 0.524 126 S N -1.022 114.888 115.700 0.350 0.000 2.442 126 S HA -0.290 4.180 4.470 0.000 0.000 0.236 126 S C 1.885 176.597 174.600 0.186 0.000 1.007 126 S CA 1.130 59.496 58.200 0.278 0.000 0.965 126 S CB -1.256 62.152 63.200 0.347 0.000 0.773 126 S HN 0.658 nan 8.310 nan 0.000 0.504 127 Y N 2.476 122.724 120.300 -0.087 0.000 2.181 127 Y HA 0.032 4.582 4.550 0.000 0.000 0.288 127 Y C 2.622 178.424 175.900 -0.164 0.000 1.146 127 Y CA 0.880 58.798 58.100 -0.304 0.000 1.164 127 Y CB -0.926 37.259 38.460 -0.459 0.000 0.982 127 Y HN 0.359 nan 8.280 nan 0.000 0.515 128 A N -1.077 121.636 122.820 -0.179 0.000 1.898 128 A HA -0.138 4.183 4.320 0.000 0.000 0.216 128 A C 2.408 179.804 177.584 -0.313 0.000 1.181 128 A CA 1.790 53.658 52.037 -0.281 0.000 0.620 128 A CB -1.070 17.723 19.000 -0.345 0.000 0.819 128 A HN 0.455 nan 8.150 nan 0.000 0.442 129 S N -0.248 115.251 115.700 -0.336 0.000 2.370 129 S HA -0.186 4.284 4.470 0.000 0.000 0.226 129 S C 2.047 176.588 174.600 -0.099 0.000 1.033 129 S CA 1.827 59.927 58.200 -0.168 0.000 1.011 129 S CB -0.399 62.800 63.200 -0.002 0.000 0.852 129 S HN 0.564 nan 8.310 nan 0.000 0.457 130 M N 0.881 120.425 119.600 -0.093 0.000 2.132 130 M HA -0.066 4.414 4.480 0.000 0.000 0.263 130 M C 2.586 178.788 176.300 -0.164 0.000 1.065 130 M CA 1.380 56.631 55.300 -0.082 0.000 1.122 130 M CB -0.628 31.965 32.600 -0.011 0.000 1.365 130 M HN 0.413 nan 8.290 nan 0.000 0.411 131 A N 0.469 123.126 122.820 -0.271 0.000 1.908 131 A HA -0.220 4.101 4.320 0.000 0.000 0.218 131 A C 2.156 179.615 177.584 -0.208 0.000 1.181 131 A CA 1.991 53.861 52.037 -0.278 0.000 0.627 131 A CB -0.715 18.081 19.000 -0.340 0.000 0.818 131 A HN 0.452 nan 8.150 nan 0.000 0.445 132 K N -0.306 119.996 120.400 -0.163 0.000 2.032 132 K HA -0.141 4.180 4.320 0.000 0.000 0.209 132 K C 2.139 178.681 176.600 -0.096 0.000 1.048 132 K CA 1.380 57.602 56.287 -0.109 0.000 0.927 132 K CB -0.345 32.109 32.500 -0.077 0.000 0.712 132 K HN 0.373 nan 8.250 nan 0.000 0.441 133 A N 0.720 123.490 122.820 -0.082 0.000 1.969 133 A HA -0.067 4.253 4.320 0.000 0.000 0.218 133 A C 1.962 179.497 177.584 -0.082 0.000 1.169 133 A CA 1.221 53.224 52.037 -0.057 0.000 0.635 133 A CB -0.212 18.769 19.000 -0.031 0.000 0.810 133 A HN 0.343 nan 8.150 nan 0.000 0.445 134 L N -1.522 119.626 121.223 -0.125 0.000 2.575 134 L HA 0.193 4.533 4.340 0.000 0.000 0.228 134 L C 2.131 178.877 176.870 -0.206 0.000 1.075 134 L CA -0.022 54.738 54.840 -0.133 0.000 0.867 134 L CB -0.176 41.816 42.059 -0.113 0.000 1.097 134 L HN 0.256 nan 8.230 nan 0.000 0.485 135 L N 0.791 121.821 121.223 -0.322 0.000 2.043 135 L HA -0.174 4.166 4.340 0.000 0.000 0.212 135 L C -0.336 176.167 176.870 -0.610 0.000 1.075 135 L CA 1.655 56.122 54.840 -0.622 0.000 0.752 135 L CB -1.410 40.081 42.059 -0.945 0.000 0.891 135 L HN 0.214 nan 8.230 nan 0.000 0.432 136 P HA -0.157 nan 4.420 nan 0.000 0.221 136 P C 1.025 178.312 177.300 -0.023 0.000 1.145 136 P CA 1.340 64.413 63.100 -0.045 0.000 0.795 136 P CB -0.068 31.633 31.700 0.001 0.000 0.775 137 I N -6.787 113.740 120.570 -0.072 0.000 3.736 137 I HA 0.347 4.518 4.170 0.000 0.000 0.338 137 I C 0.046 176.135 176.117 -0.046 0.000 1.558 137 I CA -0.228 61.050 61.300 -0.037 0.000 1.147 137 I CB -0.333 37.649 38.000 -0.030 0.000 1.275 137 I HN -0.275 nan 8.210 nan 0.000 0.454 138 M N 1.330 120.889 119.600 -0.069 0.000 2.336 138 M HA 0.425 4.906 4.480 0.000 0.000 0.342 138 M C -0.430 175.876 176.300 0.011 0.000 1.128 138 M CA -0.530 54.740 55.300 -0.050 0.000 1.016 138 M CB 1.408 33.946 32.600 -0.103 0.000 1.665 138 M HN 0.100 nan 8.290 nan 0.000 0.445 139 N N 2.850 121.557 118.700 0.013 0.000 2.508 139 N HA 0.287 5.027 4.740 0.000 0.000 0.264 139 N C -2.472 173.062 175.510 0.039 0.000 1.216 139 N CA -1.154 51.913 53.050 0.028 0.000 0.943 139 N CB 0.163 38.656 38.487 0.011 0.000 1.113 139 N HN 0.262 nan 8.380 nan 0.000 0.447 140 P HA 0.040 nan 4.420 nan 0.000 0.265 140 P C 0.755 178.064 177.300 0.015 0.000 1.187 140 P CA 0.648 63.771 63.100 0.038 0.000 0.766 140 P CB 0.357 32.071 31.700 0.024 0.000 0.820 141 G N 1.316 110.122 108.800 0.010 0.000 2.179 141 G HA2 -0.174 3.787 3.960 0.000 0.000 0.260 141 G HA3 -0.174 3.787 3.960 0.000 0.000 0.260 141 G C 0.660 175.557 174.900 -0.006 0.000 0.977 141 G CA -0.108 44.986 45.100 -0.009 0.000 0.641 141 G HN 0.895 nan 8.290 nan 0.000 0.533 142 G N -0.692 108.112 108.800 0.007 0.000 2.651 142 G HA2 0.556 4.516 3.960 0.000 0.000 0.260 142 G HA3 0.556 4.516 3.960 0.000 0.000 0.260 142 G C 0.072 174.976 174.900 0.007 0.000 1.216 142 G CA 0.860 45.962 45.100 0.003 0.000 0.913 142 G HN 1.371 nan 8.290 nan 0.000 0.535 143 S N -0.884 114.821 115.700 0.008 0.000 2.668 143 S HA 0.502 4.973 4.470 0.000 0.000 0.277 143 S C -0.675 173.940 174.600 0.025 0.000 1.170 143 S CA -0.731 57.482 58.200 0.023 0.000 0.994 143 S CB 0.534 63.753 63.200 0.032 0.000 1.051 143 S HN 0.461 nan 8.310 nan 0.000 0.484 144 I N 4.318 124.909 120.570 0.035 0.000 2.359 144 I HA 0.573 4.743 4.170 0.000 0.000 0.294 144 I C -0.723 175.486 176.117 0.154 0.000 0.987 144 I CA -0.931 60.401 61.300 0.054 0.000 1.225 144 I CB 1.860 39.840 38.000 -0.032 0.000 1.366 144 I HN 0.284 nan 8.210 nan 0.000 0.466 145 V N 4.687 124.713 119.914 0.188 0.000 2.588 145 V HA 0.728 4.848 4.120 0.000 0.000 0.304 145 V C 0.313 176.581 176.094 0.289 0.000 1.042 145 V CA -0.470 61.945 62.300 0.192 0.000 0.877 145 V CB 1.712 33.605 31.823 0.116 0.000 0.996 145 V HN 0.925 nan 8.190 nan 0.000 0.425 146 G N 3.832 112.742 108.800 0.184 0.000 2.511 146 G HA2 0.712 4.673 3.960 0.000 0.000 0.318 146 G HA3 0.712 4.673 3.960 0.000 0.000 0.318 146 G C -0.926 173.987 174.900 0.022 0.000 1.210 146 G CA -0.869 44.304 45.100 0.121 0.000 0.969 146 G HN 0.380 nan 8.290 nan 0.000 0.484 147 M N 1.461 121.125 119.600 0.107 0.000 2.209 147 M HA 0.406 4.887 4.480 0.000 0.000 0.355 147 M C -1.050 175.271 176.300 0.036 0.000 1.171 147 M CA -0.933 54.412 55.300 0.075 0.000 1.069 147 M CB 1.293 33.968 32.600 0.124 0.000 1.622 147 M HN 0.557 nan 8.290 nan 0.000 0.459 148 D N 1.817 122.220 120.400 0.005 0.000 2.527 148 D HA 0.573 5.214 4.640 0.000 0.000 0.233 148 D C -1.955 174.407 176.300 0.103 0.000 1.063 148 D CA -0.285 53.712 54.000 -0.005 0.000 0.880 148 D CB 1.773 42.497 40.800 -0.127 0.000 1.457 148 D HN 0.348 nan 8.370 nan 0.000 0.475 149 F N 2.105 122.010 119.950 -0.074 0.000 2.499 149 F HA 0.254 4.782 4.527 0.001 0.000 0.333 149 F C -0.494 175.266 175.800 -0.066 0.000 1.138 149 F CA -1.167 56.778 58.000 -0.091 0.000 0.945 149 F CB 1.201 40.120 39.000 -0.135 0.000 1.181 149 F HN 0.169 nan 8.300 nan 0.000 0.435 150 D N 8.244 128.373 120.400 -0.452 0.000 2.660 150 D HA -0.002 4.638 4.640 0.000 0.000 0.253 150 D C -1.925 174.190 176.300 -0.309 0.000 1.256 150 D CA -0.733 53.101 54.000 -0.276 0.000 0.914 150 D CB 0.875 41.567 40.800 -0.180 0.000 1.137 150 D HN 0.309 nan 8.370 nan 0.000 0.542 151 P HA 0.055 nan 4.420 nan 0.000 0.269 151 P C 0.689 177.943 177.300 -0.076 0.000 1.478 151 P CA -0.093 62.948 63.100 -0.098 0.000 1.045 151 P CB 0.104 31.790 31.700 -0.023 0.000 1.512 152 S N -0.443 115.208 115.700 -0.082 0.000 2.447 152 S HA 0.002 4.472 4.470 0.000 0.000 0.233 152 S C 0.996 175.552 174.600 -0.074 0.000 1.006 152 S CA 0.231 58.395 58.200 -0.059 0.000 0.957 152 S CB -0.444 62.727 63.200 -0.049 0.000 0.773 152 S HN 0.131 nan 8.310 nan 0.000 0.507 153 R N 0.433 120.875 120.500 -0.098 0.000 2.750 153 R HA 0.733 5.073 4.340 0.000 0.000 0.281 153 R C -0.479 175.764 176.300 -0.096 0.000 0.972 153 R CA -0.345 55.697 56.100 -0.096 0.000 0.912 153 R CB 1.820 32.057 30.300 -0.105 0.000 1.187 153 R HN 0.265 nan 8.270 nan 0.000 0.464 154 A N 3.595 126.356 122.820 -0.098 0.000 2.366 154 A HA 0.557 4.877 4.320 0.000 0.000 0.249 154 A C 0.117 177.664 177.584 -0.063 0.000 1.084 154 A CA -0.120 51.853 52.037 -0.106 0.000 0.794 154 A CB 0.367 19.265 19.000 -0.170 0.000 1.034 154 A HN 0.806 nan 8.150 nan 0.000 0.491 155 M N 0.226 119.815 119.600 -0.018 0.000 2.578 155 M HA 0.597 5.078 4.480 0.000 0.000 0.276 155 M C -3.055 173.307 176.300 0.104 0.000 1.245 155 M CA -1.861 53.481 55.300 0.070 0.000 0.871 155 M CB 1.793 34.485 32.600 0.152 0.000 1.722 155 M HN 0.369 nan 8.290 nan 0.000 0.473 156 P HA 0.312 nan 4.420 nan 0.000 0.269 156 P C 0.417 177.790 177.300 0.122 0.000 1.209 156 P CA 1.028 64.175 63.100 0.078 0.000 0.776 156 P CB 1.163 32.900 31.700 0.062 0.000 0.876 157 A N 1.739 124.584 122.820 0.041 0.000 2.624 157 A HA -0.336 3.985 4.320 0.000 0.000 0.235 157 A C 1.581 179.141 177.584 -0.040 0.000 0.588 157 A CA 1.682 53.693 52.037 -0.043 0.000 1.172 157 A CB -3.048 15.856 19.000 -0.161 0.000 1.370 157 A HN 0.524 nan 8.150 nan 0.000 0.695 158 Y N 0.409 120.746 120.300 0.062 0.000 2.439 158 Y HA -0.037 4.514 4.550 0.001 0.000 0.292 158 Y C 1.787 177.747 175.900 0.099 0.000 1.130 158 Y CA 1.086 59.236 58.100 0.083 0.000 1.254 158 Y CB -0.180 38.367 38.460 0.145 0.000 1.000 158 Y HN 0.676 nan 8.280 nan 0.000 0.554 159 N N -1.306 117.523 118.700 0.215 0.000 1.154 159 N HA -0.353 4.387 4.740 0.000 0.000 0.135 159 N C 0.731 176.346 175.510 0.175 0.000 0.562 159 N CA 2.116 55.273 53.050 0.178 0.000 0.947 159 N CB -1.532 37.116 38.487 0.270 0.000 1.354 159 N HN 0.460 nan 8.380 nan 0.000 0.505 160 W N 0.175 121.644 121.300 0.283 0.000 2.595 160 W HA 0.159 4.820 4.660 0.002 0.000 0.257 160 W C 2.498 179.105 176.519 0.148 0.000 1.267 160 W CA 0.521 57.981 57.345 0.193 0.000 1.300 160 W CB -0.280 29.195 29.460 0.025 0.000 1.120 160 W HN 0.385 nan 8.180 nan 0.000 0.618 161 M N 0.265 120.060 119.600 0.326 0.000 2.159 161 M HA -0.151 4.330 4.480 0.000 0.000 0.263 161 M C 1.943 178.391 176.300 0.248 0.000 1.063 161 M CA 2.007 57.458 55.300 0.252 0.000 1.110 161 M CB -1.042 31.696 32.600 0.230 0.000 1.374 161 M HN -0.212 nan 8.290 nan 0.000 0.411 162 T N -0.187 114.515 114.554 0.246 0.000 2.720 162 T HA -0.128 4.223 4.350 0.000 0.000 0.268 162 T C 1.853 176.636 174.700 0.138 0.000 1.037 162 T CA 1.812 64.010 62.100 0.165 0.000 1.144 162 T CB -0.589 68.345 68.868 0.111 0.000 0.864 162 T HN 0.255 nan 8.240 nan 0.000 0.444 163 V N 1.837 121.853 119.914 0.170 0.000 2.287 163 V HA -0.213 3.907 4.120 0.000 0.000 0.248 163 V C 2.917 179.144 176.094 0.222 0.000 1.053 163 V CA 1.771 64.193 62.300 0.203 0.000 1.027 163 V CB -1.310 30.699 31.823 0.310 0.000 0.646 163 V HN 0.547 nan 8.190 nan 0.000 0.447 164 A N -0.448 122.522 122.820 0.249 0.000 1.908 164 A HA -0.232 4.088 4.320 0.000 0.000 0.218 164 A C 2.269 179.944 177.584 0.151 0.000 1.181 164 A CA 1.820 53.980 52.037 0.206 0.000 0.627 164 A CB -0.424 18.696 19.000 0.200 0.000 0.818 164 A HN 0.418 nan 8.150 nan 0.000 0.445 165 K N 0.161 120.643 120.400 0.137 0.000 2.148 165 K HA -0.002 4.318 4.320 0.000 0.000 0.204 165 K C 2.275 178.909 176.600 0.056 0.000 1.050 165 K CA 1.296 57.636 56.287 0.088 0.000 0.942 165 K CB -0.612 31.946 32.500 0.096 0.000 0.724 165 K HN 0.463 nan 8.250 nan 0.000 0.446 166 S N 1.205 116.950 115.700 0.074 0.000 2.368 166 S HA -0.134 4.337 4.470 0.000 0.000 0.225 166 S C 2.098 176.744 174.600 0.076 0.000 1.030 166 S CA 1.269 59.505 58.200 0.061 0.000 0.999 166 S CB -0.198 63.044 63.200 0.069 0.000 0.844 166 S HN 0.439 nan 8.310 nan 0.000 0.459 167 A N 1.683 124.567 122.820 0.107 0.000 1.877 167 A HA -0.036 4.285 4.320 0.000 0.000 0.216 167 A C 2.098 179.735 177.584 0.088 0.000 1.186 167 A CA 1.226 53.333 52.037 0.116 0.000 0.620 167 A CB -0.837 18.252 19.000 0.149 0.000 0.822 167 A HN 0.469 nan 8.150 nan 0.000 0.443 168 L N -0.346 120.911 121.223 0.056 0.000 2.042 168 L HA -0.230 4.110 4.340 0.000 0.000 0.210 168 L C 2.437 179.262 176.870 -0.075 0.000 1.076 168 L CA 2.357 57.183 54.840 -0.024 0.000 0.749 168 L CB -0.571 41.453 42.059 -0.059 0.000 0.893 168 L HN 0.546 nan 8.230 nan 0.000 0.432 169 E N -0.873 119.299 120.200 -0.047 0.000 2.110 169 E HA -0.223 4.128 4.350 0.000 0.000 0.193 169 E C 2.238 178.843 176.600 0.008 0.000 0.988 169 E CA 1.380 57.746 56.400 -0.057 0.000 0.804 169 E CB -0.035 29.643 29.700 -0.037 0.000 0.745 169 E HN 0.399 nan 8.360 nan 0.000 0.458 170 S N 0.098 115.840 115.700 0.070 0.000 2.368 170 S HA -0.118 4.353 4.470 0.000 0.000 0.224 170 S C 2.120 176.880 174.600 0.266 0.000 1.029 170 S CA 0.705 59.002 58.200 0.163 0.000 0.988 170 S CB -0.047 63.264 63.200 0.185 0.000 0.838 170 S HN 0.052 nan 8.310 nan 0.000 0.462 171 V N 2.573 122.601 119.914 0.190 0.000 2.332 171 V HA -0.186 3.934 4.120 0.000 0.000 0.248 171 V C 2.368 178.608 176.094 0.244 0.000 1.055 171 V CA 2.176 64.609 62.300 0.221 0.000 1.038 171 V CB -1.072 30.840 31.823 0.148 0.000 0.651 171 V HN 0.605 nan 8.190 nan 0.000 0.450 172 N N 0.485 119.249 118.700 0.106 0.000 2.149 172 N HA -0.217 4.523 4.740 0.000 0.000 0.188 172 N C 1.929 177.507 175.510 0.113 0.000 1.019 172 N CA 1.708 54.815 53.050 0.096 0.000 0.857 172 N CB -0.229 38.164 38.487 -0.157 0.000 0.997 172 N HN 0.413 nan 8.380 nan 0.000 0.426 173 R N -1.368 119.165 120.500 0.056 0.000 2.115 173 R HA -0.060 4.280 4.340 0.000 0.000 0.230 173 R C 1.717 177.937 176.300 -0.133 0.000 1.111 173 R CA 1.245 57.308 56.100 -0.062 0.000 0.976 173 R CB -0.350 29.860 30.300 -0.149 0.000 0.870 173 R HN 0.309 nan 8.270 nan 0.000 0.445 174 F N -0.198 119.779 119.950 0.046 0.000 2.234 174 F HA -0.115 4.412 4.527 0.001 0.000 0.296 174 F C 2.338 178.165 175.800 0.046 0.000 1.089 174 F CA 0.763 58.789 58.000 0.043 0.000 1.343 174 F CB -0.365 38.659 39.000 0.040 0.000 1.040 174 F HN -0.251 nan 8.300 nan 0.000 0.498 175 V N 0.057 120.113 119.914 0.236 0.000 2.392 175 V HA -0.334 3.787 4.120 0.000 0.000 0.249 175 V C 2.583 178.737 176.094 0.101 0.000 1.059 175 V CA 1.760 64.144 62.300 0.141 0.000 1.051 175 V CB -1.360 30.550 31.823 0.146 0.000 0.658 175 V HN 0.361 nan 8.190 nan 0.000 0.455 176 A N 0.047 122.923 122.820 0.093 0.000 1.940 176 A HA -0.251 4.070 4.320 0.000 0.000 0.219 176 A C 2.376 179.986 177.584 0.044 0.000 1.176 176 A CA 1.951 54.021 52.037 0.055 0.000 0.631 176 A CB -0.473 18.542 19.000 0.025 0.000 0.814 176 A HN 0.547 nan 8.150 nan 0.000 0.446 177 R N -0.534 119.986 120.500 0.034 0.000 2.073 177 R HA -0.102 4.238 4.340 0.000 0.000 0.234 177 R C 2.087 178.432 176.300 0.075 0.000 1.134 177 R CA 1.369 57.489 56.100 0.034 0.000 0.952 177 R CB -0.310 30.007 30.300 0.027 0.000 0.850 177 R HN 0.488 nan 8.270 nan 0.000 0.433 178 E N 0.834 121.098 120.200 0.106 0.000 2.047 178 E HA -0.137 4.213 4.350 0.000 0.000 0.191 178 E C 2.048 178.772 176.600 0.206 0.000 0.987 178 E CA 1.439 57.924 56.400 0.141 0.000 0.799 178 E CB -0.351 29.424 29.700 0.125 0.000 0.752 178 E HN 0.341 nan 8.360 nan 0.000 0.449 179 A N 1.258 124.164 122.820 0.143 0.000 1.933 179 A HA -0.058 4.262 4.320 0.000 0.000 0.218 179 A C 2.498 180.195 177.584 0.189 0.000 1.175 179 A CA 1.790 53.917 52.037 0.151 0.000 0.628 179 A CB -1.104 17.923 19.000 0.045 0.000 0.814 179 A HN 0.333 nan 8.150 nan 0.000 0.444 180 G N 0.233 109.101 108.800 0.113 0.000 2.475 180 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 180 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 180 G C 1.567 176.501 174.900 0.057 0.000 1.125 180 G CA 1.175 46.318 45.100 0.072 0.000 0.755 180 G HN 0.653 nan 8.290 nan 0.000 0.565 181 K N -0.639 119.792 120.400 0.052 0.000 2.152 181 K HA -0.104 4.216 4.320 0.000 0.000 0.206 181 K C 1.651 178.129 176.600 -0.203 0.000 1.048 181 K CA 1.139 57.370 56.287 -0.094 0.000 0.933 181 K CB -0.242 32.149 32.500 -0.182 0.000 0.721 181 K HN 0.511 nan 8.250 nan 0.000 0.447 182 Y N 0.029 120.325 120.300 -0.007 0.000 2.461 182 Y HA 0.175 4.725 4.550 0.001 0.000 0.277 182 Y C 1.288 177.181 175.900 -0.011 0.000 1.182 182 Y CA 0.138 58.232 58.100 -0.009 0.000 1.276 182 Y CB 0.634 39.087 38.460 -0.011 0.000 1.087 182 Y HN 0.216 nan 8.280 nan 0.000 0.519 183 G N 0.667 109.530 108.800 0.105 0.000 2.198 183 G HA2 -0.260 3.701 3.960 0.000 0.000 0.260 183 G HA3 -0.260 3.701 3.960 0.000 0.000 0.260 183 G C -0.339 174.601 174.900 0.066 0.000 1.025 183 G CA 0.312 45.448 45.100 0.060 0.000 0.769 183 G HN 0.154 nan 8.290 nan 0.000 0.507 184 V N 0.203 120.173 119.914 0.094 0.000 2.513 184 V HA 0.592 4.712 4.120 0.000 0.000 0.299 184 V C 0.831 176.953 176.094 0.046 0.000 1.035 184 V CA -0.924 61.411 62.300 0.058 0.000 0.889 184 V CB 1.653 33.501 31.823 0.041 0.000 0.988 184 V HN 0.412 nan 8.190 nan 0.000 0.440 185 R N 1.880 122.399 120.500 0.033 0.000 2.500 185 R HA 0.666 5.007 4.340 0.000 0.000 0.277 185 R C -0.265 176.065 176.300 0.049 0.000 1.026 185 R CA -0.245 55.877 56.100 0.037 0.000 1.058 185 R CB 1.491 31.810 30.300 0.031 0.000 1.078 185 R HN 0.690 nan 8.270 nan 0.000 0.509 186 S N 1.628 117.369 115.700 0.068 0.000 2.672 186 S HA 0.475 4.945 4.470 0.000 0.000 0.291 186 S C -1.325 173.341 174.600 0.109 0.000 1.145 186 S CA -0.793 57.481 58.200 0.124 0.000 1.013 186 S CB 0.590 63.883 63.200 0.154 0.000 1.017 186 S HN 0.619 nan 8.310 nan 0.000 0.487 187 N N 2.927 121.695 118.700 0.113 0.000 2.591 187 N HA 0.493 5.234 4.740 0.000 0.000 0.263 187 N C -1.652 173.837 175.510 -0.035 0.000 1.308 187 N CA -0.586 52.476 53.050 0.021 0.000 0.837 187 N CB 1.690 40.186 38.487 0.015 0.000 1.548 187 N HN 0.513 nan 8.380 nan 0.000 0.493 188 L N 0.925 122.074 121.223 -0.123 0.000 2.331 188 L HA 0.599 4.939 4.340 0.000 0.000 0.275 188 L C -0.248 176.529 176.870 -0.156 0.000 1.022 188 L CA -1.100 53.635 54.840 -0.174 0.000 0.812 188 L CB 1.952 43.860 42.059 -0.252 0.000 1.257 188 L HN 0.116 nan 8.230 nan 0.000 0.435 189 V N 2.096 121.944 119.914 -0.109 0.000 2.350 189 V HA 0.403 4.524 4.120 0.000 0.000 0.276 189 V C 0.432 176.445 176.094 -0.135 0.000 1.028 189 V CA -0.552 61.684 62.300 -0.108 0.000 0.860 189 V CB 1.330 33.149 31.823 -0.006 0.000 0.990 189 V HN 0.835 nan 8.190 nan 0.000 0.453 190 A N 4.889 127.539 122.820 -0.283 0.000 2.343 190 A HA 0.771 5.091 4.320 0.000 0.000 0.305 190 A C 0.542 178.092 177.584 -0.056 0.000 1.308 190 A CA -0.063 51.832 52.037 -0.236 0.000 0.949 190 A CB 0.126 18.800 19.000 -0.543 0.000 1.148 190 A HN 1.130 nan 8.150 nan 0.000 0.545 191 A N 2.580 125.434 122.820 0.057 0.000 2.293 191 A HA 0.726 5.047 4.320 0.000 0.000 0.302 191 A C 0.916 178.485 177.584 -0.025 0.000 1.119 191 A CA 0.105 52.198 52.037 0.093 0.000 0.823 191 A CB 0.307 19.411 19.000 0.173 0.000 1.097 191 A HN 1.420 nan 8.150 nan 0.000 0.491 192 G N 0.310 108.795 108.800 -0.526 0.000 2.684 192 G HA2 0.473 4.433 3.960 0.000 0.000 0.255 192 G HA3 0.473 4.433 3.960 0.000 0.000 0.255 192 G C -2.495 172.080 174.900 -0.541 0.000 1.219 192 G CA -1.036 43.245 45.100 -1.367 0.000 0.901 192 G HN 0.584 nan 8.290 nan 0.000 0.548 193 P HA 0.220 nan 4.420 nan 0.000 0.271 193 P C -0.616 176.785 177.300 0.169 0.000 1.220 193 P CA 0.055 62.995 63.100 -0.265 0.000 0.768 193 P CB 1.150 32.665 31.700 -0.307 0.000 0.848 194 I N 3.986 124.590 120.570 0.057 0.000 2.465 194 I HA 0.250 4.420 4.170 0.000 0.000 0.291 194 I C 1.034 177.152 176.117 0.002 0.000 1.014 194 I CA -0.977 60.360 61.300 0.062 0.000 1.093 194 I CB 1.765 39.803 38.000 0.064 0.000 1.267 194 I HN 0.169 nan 8.210 nan 0.000 0.431 195 R N 4.287 124.779 120.500 -0.012 0.000 3.641 195 R HA 0.099 4.440 4.340 0.000 0.000 0.189 195 R C 0.371 176.663 176.300 -0.013 0.000 1.706 195 R CA -0.114 55.976 56.100 -0.017 0.000 1.311 195 R CB -0.857 29.428 30.300 -0.024 0.000 1.330 195 R HN 0.723 nan 8.270 nan 0.000 0.727 196 T N -2.375 112.177 114.554 -0.003 0.000 2.726 196 T HA 0.040 4.390 4.350 0.000 0.000 0.294 196 T C 1.604 176.305 174.700 0.002 0.000 1.013 196 T CA -0.866 61.241 62.100 0.012 0.000 0.996 196 T CB 0.874 69.756 68.868 0.024 0.000 1.016 196 T HN 0.180 nan 8.240 nan 0.000 0.529 197 L N 1.247 122.474 121.223 0.007 0.000 2.013 197 L HA -0.000 4.340 4.340 0.000 0.000 0.212 197 L C 2.841 179.710 176.870 -0.001 0.000 1.073 197 L CA 2.442 57.282 54.840 0.001 0.000 0.753 197 L CB -1.670 40.391 42.059 0.004 0.000 0.890 197 L HN 0.947 nan 8.230 nan 0.000 0.432 198 A N -1.396 121.427 122.820 0.006 0.000 1.902 198 A HA -0.233 4.087 4.320 0.000 0.000 0.217 198 A C 2.288 179.854 177.584 -0.030 0.000 1.181 198 A CA 2.005 54.040 52.037 -0.003 0.000 0.623 198 A CB -0.522 18.486 19.000 0.012 0.000 0.818 198 A HN 0.451 nan 8.150 nan 0.000 0.443 199 M N -0.099 119.480 119.600 -0.034 0.000 2.086 199 M HA -0.126 4.355 4.480 0.000 0.000 0.261 199 M C 2.418 178.692 176.300 -0.043 0.000 1.067 199 M CA 1.856 57.124 55.300 -0.054 0.000 1.116 199 M CB -1.107 31.464 32.600 -0.049 0.000 1.348 199 M HN 0.470 nan 8.290 nan 0.000 0.407 200 S N 0.796 116.480 115.700 -0.026 0.000 2.359 200 S HA -0.143 4.327 4.470 0.000 0.000 0.224 200 S C 2.021 176.607 174.600 -0.022 0.000 1.035 200 S CA 1.459 59.647 58.200 -0.020 0.000 1.018 200 S CB -0.465 62.726 63.200 -0.015 0.000 0.876 200 S HN 0.593 nan 8.310 nan 0.000 0.448 201 A N 1.354 124.161 122.820 -0.022 0.000 1.908 201 A HA -0.089 4.231 4.320 0.000 0.000 0.218 201 A C 2.087 179.652 177.584 -0.031 0.000 1.181 201 A CA 1.374 53.399 52.037 -0.020 0.000 0.627 201 A CB -0.739 18.253 19.000 -0.014 0.000 0.818 201 A HN 0.504 nan 8.150 nan 0.000 0.445 202 I N -0.593 119.947 120.570 -0.049 0.000 2.252 202 I HA -0.200 3.970 4.170 0.000 0.000 0.245 202 I C 2.330 178.412 176.117 -0.057 0.000 1.102 202 I CA 1.054 62.312 61.300 -0.071 0.000 1.385 202 I CB -0.364 37.562 38.000 -0.124 0.000 1.064 202 I HN 0.147 nan 8.210 nan 0.000 0.414 203 V N 1.102 120.988 119.914 -0.047 0.000 2.332 203 V HA -0.232 3.888 4.120 0.000 0.000 0.248 203 V C 2.386 178.469 176.094 -0.018 0.000 1.055 203 V CA 2.155 64.439 62.300 -0.027 0.000 1.038 203 V CB -1.282 30.533 31.823 -0.015 0.000 0.651 203 V HN 0.602 nan 8.190 nan 0.000 0.450 204 G N -1.144 107.645 108.800 -0.018 0.000 2.776 204 G HA2 0.293 4.254 3.960 0.000 0.000 0.209 204 G HA3 0.293 4.254 3.960 0.000 0.000 0.209 204 G C 1.186 176.078 174.900 -0.012 0.000 1.145 204 G CA 0.733 45.826 45.100 -0.012 0.000 0.791 204 G HN 1.037 nan 8.290 nan 0.000 0.530 205 G N -1.285 107.504 108.800 -0.018 0.000 2.159 205 G HA2 0.014 3.974 3.960 0.000 0.000 0.227 205 G HA3 0.014 3.974 3.960 0.000 0.000 0.227 205 G C 1.268 176.158 174.900 -0.017 0.000 0.986 205 G CA 0.870 45.960 45.100 -0.016 0.000 0.651 205 G HN 1.094 nan 8.290 nan 0.000 0.523 206 A N -0.675 122.134 122.820 -0.020 0.000 1.986 206 A HA 0.266 4.586 4.320 0.000 0.000 0.220 206 A C 1.821 179.394 177.584 -0.018 0.000 1.171 206 A CA 1.975 54.002 52.037 -0.016 0.000 0.640 206 A CB -0.123 18.868 19.000 -0.016 0.000 0.811 206 A HN 0.948 nan 8.150 nan 0.000 0.451 207 L N -0.993 120.213 121.223 -0.029 0.000 2.928 207 L HA 0.459 4.799 4.340 0.000 0.000 0.246 207 L C 0.749 177.607 176.870 -0.020 0.000 1.239 207 L CA 0.781 55.604 54.840 -0.028 0.000 1.035 207 L CB -0.424 41.606 42.059 -0.049 0.000 1.360 207 L HN 0.603 nan 8.230 nan 0.000 0.529 208 G N -0.398 108.393 108.800 -0.014 0.000 2.674 208 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 208 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 208 G C 0.345 175.239 174.900 -0.011 0.000 1.195 208 G CA -0.082 45.013 45.100 -0.008 0.000 0.776 208 G HN 0.122 nan 8.290 nan 0.000 0.654 209 E N 0.265 120.462 120.200 -0.005 0.000 2.072 209 E HA -0.088 4.262 4.350 0.000 0.000 0.191 209 E C 2.038 178.636 176.600 -0.004 0.000 0.985 209 E CA 2.230 58.628 56.400 -0.004 0.000 0.801 209 E CB -0.127 29.573 29.700 0.000 0.000 0.750 209 E HN 0.676 nan 8.360 nan 0.000 0.452 210 E N -0.461 119.738 120.200 -0.002 0.000 2.072 210 E HA -0.173 4.177 4.350 0.000 0.000 0.191 210 E C 1.939 178.535 176.600 -0.005 0.000 0.985 210 E CA 0.939 57.339 56.400 -0.000 0.000 0.801 210 E CB -0.227 29.475 29.700 0.003 0.000 0.750 210 E HN 0.338 nan 8.360 nan 0.000 0.452 211 A N 0.860 123.671 122.820 -0.015 0.000 1.908 211 A HA -0.159 4.161 4.320 0.000 0.000 0.218 211 A C 2.390 179.949 177.584 -0.042 0.000 1.181 211 A CA 1.958 53.974 52.037 -0.034 0.000 0.627 211 A CB -1.252 17.718 19.000 -0.049 0.000 0.818 211 A HN 0.454 nan 8.150 nan 0.000 0.445 212 G N -0.696 108.085 108.800 -0.032 0.000 2.421 212 G HA2 0.018 3.979 3.960 0.000 0.000 0.216 212 G HA3 0.018 3.979 3.960 0.000 0.000 0.216 212 G C 1.777 176.672 174.900 -0.009 0.000 1.171 212 G CA 1.468 46.551 45.100 -0.028 0.000 0.775 212 G HN 0.837 nan 8.290 nan 0.000 0.543 213 A N 0.466 123.286 122.820 0.000 0.000 1.908 213 A HA -0.121 4.199 4.320 0.000 0.000 0.218 213 A C 2.348 179.947 177.584 0.026 0.000 1.181 213 A CA 2.055 54.100 52.037 0.013 0.000 0.627 213 A CB -0.443 18.565 19.000 0.013 0.000 0.818 213 A HN 0.473 nan 8.150 nan 0.000 0.445 214 Q N -0.849 118.965 119.800 0.023 0.000 2.079 214 Q HA -0.089 4.252 4.340 0.000 0.000 0.200 214 Q C 1.920 177.965 176.000 0.074 0.000 0.974 214 Q CA 1.183 57.014 55.803 0.045 0.000 0.840 214 Q CB -0.218 28.542 28.738 0.038 0.000 0.898 214 Q HN 0.572 nan 8.270 nan 0.000 0.430 215 I N 0.807 121.401 120.570 0.040 0.000 2.315 215 I HA -0.235 3.935 4.170 0.000 0.000 0.248 215 I C 2.310 178.479 176.117 0.087 0.000 1.117 215 I CA 1.420 62.756 61.300 0.060 0.000 1.404 215 I CB -1.062 36.901 38.000 -0.061 0.000 1.071 215 I HN 0.318 nan 8.210 nan 0.000 0.419 216 Q N 0.517 120.352 119.800 0.058 0.000 2.084 216 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 216 Q C 2.442 178.498 176.000 0.094 0.000 0.978 216 Q CA 1.362 57.205 55.803 0.067 0.000 0.844 216 Q CB 0.019 28.783 28.738 0.043 0.000 0.898 216 Q HN 0.440 nan 8.270 nan 0.000 0.426 217 L N 0.374 121.652 121.223 0.091 0.000 2.046 217 L HA -0.207 4.133 4.340 0.000 0.000 0.208 217 L C 2.433 179.392 176.870 0.148 0.000 1.077 217 L CA 0.485 55.386 54.840 0.101 0.000 0.747 217 L CB -0.520 41.587 42.059 0.079 0.000 0.896 217 L HN 0.403 nan 8.230 nan 0.000 0.432 218 L N 0.447 121.782 121.223 0.187 0.000 1.989 218 L HA -0.251 4.090 4.340 0.000 0.000 0.211 218 L C 2.368 179.442 176.870 0.340 0.000 1.071 218 L CA 2.070 57.080 54.840 0.284 0.000 0.749 218 L CB -0.860 41.410 42.059 0.353 0.000 0.890 218 L HN 0.370 nan 8.230 nan 0.000 0.431 219 E N -0.278 120.078 120.200 0.260 0.000 2.085 219 E HA -0.256 4.095 4.350 0.000 0.000 0.194 219 E C 1.961 178.733 176.600 0.287 0.000 0.994 219 E CA 1.603 58.157 56.400 0.256 0.000 0.801 219 E CB -0.056 29.746 29.700 0.170 0.000 0.743 219 E HN 0.623 nan 8.360 nan 0.000 0.453 220 E N 0.059 120.385 120.200 0.210 0.000 2.072 220 E HA -0.120 4.231 4.350 0.000 0.000 0.191 220 E C 2.216 178.932 176.600 0.193 0.000 0.985 220 E CA 0.937 57.444 56.400 0.178 0.000 0.801 220 E CB -0.204 29.568 29.700 0.120 0.000 0.750 220 E HN 0.318 nan 8.360 nan 0.000 0.452 221 G N 0.822 109.735 108.800 0.189 0.000 2.432 221 G HA2 -0.246 3.715 3.960 0.000 0.000 0.219 221 G HA3 -0.246 3.715 3.960 0.000 0.000 0.219 221 G C 1.133 176.134 174.900 0.168 0.000 1.135 221 G CA 0.273 45.457 45.100 0.140 0.000 0.767 221 G HN 0.267 nan 8.290 nan 0.000 0.550 222 W N 1.477 122.817 121.300 0.067 0.000 2.354 222 W HA -0.100 4.561 4.660 0.001 0.000 0.315 222 W C 2.052 178.632 176.519 0.102 0.000 1.206 222 W CA 1.817 59.185 57.345 0.039 0.000 1.290 222 W CB -0.452 29.017 29.460 0.016 0.000 1.152 222 W HN 0.350 nan 8.180 nan 0.000 0.489 223 D N -0.151 120.553 120.400 0.508 0.000 2.149 223 D HA -0.233 4.407 4.640 0.000 0.000 0.198 223 D C 2.129 178.561 176.300 0.220 0.000 0.990 223 D CA 1.888 56.127 54.000 0.399 0.000 0.839 223 D CB -0.271 40.726 40.800 0.329 0.000 0.948 223 D HN 0.251 nan 8.370 nan 0.000 0.460 224 Q N -0.445 119.449 119.800 0.157 0.000 2.050 224 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 224 Q C 2.479 178.501 176.000 0.037 0.000 0.980 224 Q CA 1.107 56.959 55.803 0.082 0.000 0.840 224 Q CB -0.042 28.733 28.738 0.062 0.000 0.898 224 Q HN 0.256 nan 8.270 nan 0.000 0.424 225 R N 0.470 120.967 120.500 -0.006 0.000 2.092 225 R HA 0.052 4.392 4.340 0.000 0.000 0.231 225 R C 0.633 176.888 176.300 -0.075 0.000 1.119 225 R CA 0.511 56.559 56.100 -0.087 0.000 0.970 225 R CB -0.255 29.917 30.300 -0.214 0.000 0.864 225 R HN 0.103 nan 8.270 nan 0.000 0.440 226 A N 2.461 125.270 122.820 -0.018 0.000 2.540 226 A HA 0.068 4.388 4.320 0.000 0.000 0.264 226 A C -1.722 175.899 177.584 0.062 0.000 1.080 226 A CA -0.873 51.196 52.037 0.053 0.000 0.776 226 A CB 0.099 19.250 19.000 0.252 0.000 1.011 226 A HN 0.056 nan 8.150 nan 0.000 0.514 227 P HA -0.155 nan 4.420 nan 0.000 0.219 227 P C 0.877 178.210 177.300 0.055 0.000 1.146 227 P CA 1.264 64.378 63.100 0.024 0.000 0.808 227 P CB -0.024 31.675 31.700 -0.001 0.000 0.779 228 I N -6.192 114.433 120.570 0.091 0.000 3.941 228 I HA 0.501 4.671 4.170 0.000 0.000 0.335 228 I C 0.637 176.836 176.117 0.137 0.000 1.402 228 I CA -0.378 60.983 61.300 0.101 0.000 1.112 228 I CB -0.392 37.670 38.000 0.104 0.000 1.043 228 I HN -0.082 nan 8.210 nan 0.000 0.395 229 G N 1.358 110.259 108.800 0.169 0.000 2.781 229 G HA2 -0.260 3.700 3.960 0.000 0.000 0.683 229 G HA3 -0.260 3.700 3.960 0.000 0.000 0.683 229 G C -1.316 173.807 174.900 0.371 0.000 1.390 229 G CA -0.173 45.055 45.100 0.213 0.000 0.850 229 G HN 0.543 nan 8.290 nan 0.000 0.557 230 W N 1.904 123.292 121.300 0.146 0.000 3.132 230 W HA 0.543 5.203 4.660 -0.000 0.000 0.337 230 W C -1.150 175.425 176.519 0.094 0.000 1.082 230 W CA -0.876 56.569 57.345 0.166 0.000 1.242 230 W CB 1.972 31.627 29.460 0.326 0.000 1.354 230 W HN 0.674 nan 8.180 nan 0.000 0.461 231 N N 6.175 124.442 118.700 -0.721 0.000 2.609 231 N HA 0.122 4.862 4.740 0.000 0.000 0.234 231 N C 1.117 176.116 175.510 -0.852 0.000 1.001 231 N CA -0.313 52.395 53.050 -0.571 0.000 0.926 231 N CB 0.797 39.063 38.487 -0.368 0.000 1.130 231 N HN 0.574 nan 8.380 nan 0.000 0.510 232 M N 1.308 120.586 119.600 -0.536 0.000 2.549 232 M HA 0.022 4.502 4.480 0.000 0.000 0.260 232 M C 0.430 176.604 176.300 -0.210 0.000 1.076 232 M CA 1.289 56.425 55.300 -0.274 0.000 1.090 232 M CB -0.053 32.562 32.600 0.024 0.000 1.418 232 M HN 0.130 nan 8.290 nan 0.000 0.486 233 K N 0.459 120.727 120.400 -0.220 0.000 2.404 233 K HA 0.073 4.393 4.320 0.000 0.000 0.194 233 K C -0.362 176.115 176.600 -0.205 0.000 1.023 233 K CA 0.119 56.310 56.287 -0.159 0.000 1.094 233 K CB 0.201 32.634 32.500 -0.111 0.000 0.841 233 K HN 0.269 nan 8.250 nan 0.000 0.523 234 D N 0.067 120.288 120.400 -0.297 0.000 2.454 234 D HA 0.234 4.874 4.640 0.000 0.000 0.247 234 D C 0.096 176.191 176.300 -0.341 0.000 1.129 234 D CA -0.376 53.442 54.000 -0.303 0.000 0.877 234 D CB 1.471 42.104 40.800 -0.278 0.000 1.082 234 D HN 0.040 nan 8.370 nan 0.000 0.537 235 A N 2.722 125.323 122.820 -0.366 0.000 2.208 235 A HA 0.007 4.328 4.320 0.000 0.000 0.209 235 A C 1.901 179.389 177.584 -0.161 0.000 1.161 235 A CA 0.752 52.629 52.037 -0.268 0.000 0.782 235 A CB -0.224 18.589 19.000 -0.312 0.000 0.816 235 A HN 0.569 nan 8.150 nan 0.000 0.477 236 T N 1.480 115.931 114.554 -0.172 0.000 2.665 236 T HA -0.113 4.237 4.350 0.000 0.000 0.268 236 T C -0.221 174.477 174.700 -0.003 0.000 1.035 236 T CA 2.070 64.144 62.100 -0.043 0.000 1.151 236 T CB -1.136 67.713 68.868 -0.032 0.000 0.862 236 T HN 0.413 nan 8.240 nan 0.000 0.438 237 P HA -0.057 nan 4.420 nan 0.000 0.218 237 P C 1.824 179.187 177.300 0.105 0.000 1.148 237 P CA 0.552 63.676 63.100 0.040 0.000 0.822 237 P CB -0.258 31.456 31.700 0.022 0.000 0.784 238 V N -0.716 119.270 119.914 0.119 0.000 2.379 238 V HA -0.138 3.983 4.120 0.000 0.000 0.245 238 V C 2.097 178.262 176.094 0.117 0.000 1.044 238 V CA 2.121 64.516 62.300 0.158 0.000 1.036 238 V CB -1.478 30.473 31.823 0.214 0.000 0.664 238 V HN 0.068 nan 8.190 nan 0.000 0.453 239 A N 0.442 123.323 122.820 0.102 0.000 1.883 239 A HA -0.252 4.068 4.320 0.000 0.000 0.217 239 A C 2.265 179.899 177.584 0.083 0.000 1.186 239 A CA 2.360 54.459 52.037 0.103 0.000 0.624 239 A CB -0.702 18.373 19.000 0.125 0.000 0.822 239 A HN 0.659 nan 8.150 nan 0.000 0.444 240 K N -1.027 119.417 120.400 0.074 0.000 2.063 240 K HA -0.113 4.207 4.320 0.000 0.000 0.208 240 K C 2.095 178.740 176.600 0.074 0.000 1.048 240 K CA 1.775 58.101 56.287 0.065 0.000 0.928 240 K CB -0.435 32.096 32.500 0.053 0.000 0.713 240 K HN 0.493 nan 8.250 nan 0.000 0.442 241 T N 1.019 115.626 114.554 0.087 0.000 2.777 241 T HA -0.093 4.257 4.350 0.000 0.000 0.266 241 T C 2.028 176.777 174.700 0.081 0.000 1.040 241 T CA 1.058 63.212 62.100 0.090 0.000 1.141 241 T CB -0.148 68.783 68.868 0.104 0.000 0.868 241 T HN -0.054 nan 8.240 nan 0.000 0.444 242 V N 1.029 120.992 119.914 0.081 0.000 2.287 242 V HA -0.226 3.894 4.120 0.000 0.000 0.248 242 V C 2.827 178.966 176.094 0.075 0.000 1.053 242 V CA 1.464 63.810 62.300 0.077 0.000 1.027 242 V CB -0.809 31.063 31.823 0.081 0.000 0.646 242 V HN 0.603 nan 8.190 nan 0.000 0.447 243 C N 0.156 119.500 119.300 0.074 0.000 2.425 243 C HA -0.102 4.358 4.460 0.000 0.000 0.277 243 C C 3.082 178.128 174.990 0.093 0.000 1.280 243 C CA 0.676 59.739 59.018 0.074 0.000 1.744 243 C CB -1.429 26.349 27.740 0.064 0.000 1.989 243 C HN 0.645 nan 8.230 nan 0.000 0.491 244 A N 0.225 123.103 122.820 0.096 0.000 1.908 244 A HA -0.146 4.175 4.320 0.000 0.000 0.218 244 A C 2.105 179.766 177.584 0.129 0.000 1.181 244 A CA 1.566 53.675 52.037 0.122 0.000 0.627 244 A CB -0.589 18.474 19.000 0.106 0.000 0.818 244 A HN 0.621 nan 8.150 nan 0.000 0.445 245 L N -0.820 120.461 121.223 0.097 0.000 2.156 245 L HA -0.071 4.269 4.340 0.000 0.000 0.208 245 L C 2.276 179.191 176.870 0.074 0.000 1.095 245 L CA 0.600 55.489 54.840 0.082 0.000 0.770 245 L CB -0.296 41.802 42.059 0.066 0.000 0.914 245 L HN 0.363 nan 8.230 nan 0.000 0.439 246 L N -0.813 120.455 121.223 0.076 0.000 2.376 246 L HA -0.063 4.277 4.340 0.000 0.000 0.219 246 L C 1.750 178.659 176.870 0.065 0.000 1.133 246 L CA 0.079 54.956 54.840 0.062 0.000 0.816 246 L CB -0.449 41.645 42.059 0.058 0.000 0.933 246 L HN 0.315 nan 8.230 nan 0.000 0.449 247 S N -1.256 114.504 115.700 0.100 0.000 2.652 247 S HA 0.055 4.525 4.470 0.000 0.000 0.267 247 S C 0.647 175.268 174.600 0.034 0.000 1.201 247 S CA -0.589 57.686 58.200 0.126 0.000 0.996 247 S CB 0.765 64.139 63.200 0.289 0.000 1.054 247 S HN 0.093 nan 8.310 nan 0.000 0.561 248 D N -0.596 119.747 120.400 -0.097 0.000 2.328 248 D HA 0.113 4.754 4.640 0.000 0.000 0.226 248 D C 0.286 176.287 176.300 -0.499 0.000 1.066 248 D CA 0.345 54.149 54.000 -0.327 0.000 0.861 248 D CB -0.223 40.285 40.800 -0.487 0.000 0.912 248 D HN 0.672 nan 8.370 nan 0.000 0.521 249 W N 0.120 121.432 121.300 0.020 0.000 3.197 249 W HA 0.264 4.924 4.660 0.000 0.000 0.274 249 W C 0.618 177.151 176.519 0.023 0.000 1.297 249 W CA -0.140 57.217 57.345 0.021 0.000 1.662 249 W CB 0.460 29.933 29.460 0.022 0.000 1.106 249 W HN -0.168 nan 8.180 nan 0.000 0.663 250 L N 2.494 123.803 121.223 0.143 0.000 2.784 250 L HA 0.258 4.598 4.340 0.000 0.000 0.241 250 L C -1.472 175.418 176.870 0.034 0.000 1.352 250 L CA -1.066 53.832 54.840 0.096 0.000 0.911 250 L CB 0.730 42.849 42.059 0.100 0.000 1.227 250 L HN -0.254 nan 8.230 nan 0.000 0.501 251 P HA 0.022 nan 4.420 nan 0.000 0.245 251 P C 0.883 178.175 177.300 -0.013 0.000 1.206 251 P CA 0.457 63.535 63.100 -0.036 0.000 0.781 251 P CB 0.634 32.281 31.700 -0.089 0.000 0.994 252 A N -0.902 121.921 122.820 0.005 0.000 2.535 252 A HA 0.328 4.648 4.320 0.000 0.000 0.273 252 A C 0.441 178.035 177.584 0.016 0.000 1.267 252 A CA 0.103 52.145 52.037 0.008 0.000 0.940 252 A CB -0.257 18.749 19.000 0.011 0.000 1.101 252 A HN 0.022 nan 8.150 nan 0.000 0.521 253 T N 0.584 115.151 114.554 0.022 0.000 2.772 253 T HA 0.582 4.933 4.350 0.000 0.000 0.288 253 T C -0.519 174.194 174.700 0.022 0.000 0.994 253 T CA -0.086 62.030 62.100 0.026 0.000 0.951 253 T CB 1.300 70.191 68.868 0.038 0.000 0.933 253 T HN 0.207 nan 8.240 nan 0.000 0.447 254 T N 1.105 115.669 114.554 0.016 0.000 2.840 254 T HA 0.541 4.891 4.350 0.000 0.000 0.317 254 T C 0.766 175.470 174.700 0.006 0.000 1.401 254 T CA 0.556 62.666 62.100 0.017 0.000 1.028 254 T CB 1.011 69.891 68.868 0.020 0.000 1.317 254 T HN 0.982 nan 8.240 nan 0.000 0.495 255 G N 2.412 111.218 108.800 0.010 0.000 2.203 255 G HA2 -0.167 3.793 3.960 0.000 0.000 0.263 255 G HA3 -0.167 3.793 3.960 0.000 0.000 0.263 255 G C -0.118 174.769 174.900 -0.021 0.000 1.012 255 G CA 0.758 45.853 45.100 -0.007 0.000 0.749 255 G HN 0.804 nan 8.290 nan 0.000 0.512 256 D N -0.802 119.587 120.400 -0.019 0.000 2.467 256 D HA 0.729 5.370 4.640 0.000 0.000 0.245 256 D C 0.258 176.515 176.300 -0.072 0.000 1.038 256 D CA -0.598 53.386 54.000 -0.026 0.000 1.038 256 D CB 1.325 42.124 40.800 -0.001 0.000 1.278 256 D HN 0.123 nan 8.370 nan 0.000 0.564 257 I N 1.768 122.279 120.570 -0.098 0.000 2.418 257 I HA 0.296 4.466 4.170 0.000 0.000 0.287 257 I C -0.391 175.552 176.117 -0.290 0.000 1.008 257 I CA -0.691 60.448 61.300 -0.269 0.000 1.104 257 I CB 1.961 39.709 38.000 -0.421 0.000 1.264 257 I HN 0.117 nan 8.210 nan 0.000 0.438 258 I N 6.189 126.591 120.570 -0.279 0.000 2.336 258 I HA 0.243 4.413 4.170 0.000 0.000 0.292 258 I C -0.740 175.203 176.117 -0.290 0.000 0.991 258 I CA -0.598 60.616 61.300 -0.144 0.000 1.227 258 I CB 1.104 39.092 38.000 -0.021 0.000 1.366 258 I HN 0.432 nan 8.210 nan 0.000 0.466 259 Y N 4.412 124.694 120.300 -0.030 0.000 2.425 259 Y HA 0.414 4.964 4.550 0.000 0.000 0.347 259 Y C 0.766 176.700 175.900 0.056 0.000 0.976 259 Y CA -0.531 57.530 58.100 -0.066 0.000 1.190 259 Y CB 1.115 39.436 38.460 -0.231 0.000 1.136 259 Y HN 0.637 nan 8.280 nan 0.000 0.517 260 A N 3.193 126.106 122.820 0.155 0.000 3.056 260 A HA 0.334 4.654 4.320 0.000 0.000 0.328 260 A C -0.030 177.692 177.584 0.229 0.000 1.233 260 A CA -0.479 51.697 52.037 0.232 0.000 0.965 260 A CB -0.463 18.668 19.000 0.218 0.000 1.123 260 A HN 0.758 nan 8.150 nan 0.000 0.502 261 D N -0.153 120.364 120.400 0.194 0.000 2.594 261 D HA 0.218 4.858 4.640 0.000 0.000 0.256 261 D C 0.858 177.272 176.300 0.191 0.000 1.393 261 D CA 0.471 54.417 54.000 -0.090 0.000 0.797 261 D CB -0.447 40.497 40.800 0.240 0.000 1.110 261 D HN 1.022 nan 8.370 nan 0.000 0.495 262 G N 0.282 109.345 108.800 0.439 0.000 2.162 262 G HA2 -0.115 3.845 3.960 0.000 0.000 0.260 262 G HA3 -0.115 3.845 3.960 0.000 0.000 0.260 262 G C 1.276 176.304 174.900 0.214 0.000 0.976 262 G CA 0.611 45.973 45.100 0.437 0.000 0.655 262 G HN 1.435 nan 8.290 nan 0.000 0.533 263 G N -0.941 107.958 108.800 0.165 0.000 2.162 263 G HA2 0.064 4.024 3.960 0.000 0.000 0.260 263 G HA3 0.064 4.024 3.960 0.000 0.000 0.260 263 G C 1.755 176.590 174.900 -0.109 0.000 0.976 263 G CA 1.376 46.499 45.100 0.038 0.000 0.655 263 G HN 2.120 nan 8.290 nan 0.000 0.533 264 A N 0.689 123.413 122.820 -0.160 0.000 1.948 264 A HA -0.150 4.170 4.320 0.000 0.000 0.220 264 A C 1.991 179.266 177.584 -0.515 0.000 1.177 264 A CA 2.348 54.094 52.037 -0.484 0.000 0.636 264 A CB -0.756 17.537 19.000 -1.179 0.000 0.815 264 A HN 1.441 nan 8.150 nan 0.000 0.449 265 H N -0.236 118.520 119.070 -0.523 0.000 2.546 265 H HA -0.021 4.536 4.556 0.001 0.000 0.277 265 H C 1.368 176.462 175.328 -0.391 0.000 1.004 265 H CA 1.684 57.432 56.048 -0.500 0.000 1.231 265 H CB -0.882 28.570 29.762 -0.517 0.000 1.382 265 H HN 0.502 nan 8.280 nan 0.000 0.580 266 T N -1.901 112.196 114.554 -0.762 0.000 3.107 266 T HA 0.143 4.493 4.350 0.000 0.000 0.249 266 T C 0.399 174.888 174.700 -0.352 0.000 1.096 266 T CA -0.380 61.348 62.100 -0.620 0.000 1.012 266 T CB 0.314 68.860 68.868 -0.537 0.000 0.977 266 T HN 0.150 nan 8.240 nan 0.000 0.527 267 Q N 0.352 119.964 119.800 -0.312 0.000 2.356 267 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 267 Q C 0.101 175.974 176.000 -0.211 0.000 1.058 267 Q CA -0.678 54.992 55.803 -0.221 0.000 0.802 267 Q CB 2.533 31.158 28.738 -0.189 0.000 1.303 267 Q HN 0.164 nan 8.270 nan 0.000 0.444 268 L N 1.695 122.822 121.223 -0.161 0.000 2.145 268 L HA 0.298 4.638 4.340 0.000 0.000 0.201 268 L C -0.042 176.755 176.870 -0.122 0.000 1.075 268 L CA 1.478 56.233 54.840 -0.142 0.000 0.773 268 L CB 0.295 42.287 42.059 -0.112 0.000 0.936 268 L HN 0.606 nan 8.230 nan 0.000 0.451 269 L N 0.000 121.163 121.223 -0.100 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.795 54.840 -0.076 0.000 0.813 269 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502