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 2b36_1_C DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.034 0.000 1.109 2 T CA 0.000 62.118 62.100 0.030 0.000 1.349 2 T CB 0.000 68.891 68.868 0.039 0.000 0.612 3 G N -0.266 108.556 108.800 0.036 0.000 2.476 3 G HA2 0.548 4.508 3.960 -0.000 0.000 0.286 3 G HA3 0.548 4.508 3.960 -0.000 0.000 0.286 3 G C 0.834 175.772 174.900 0.063 0.000 1.177 3 G CA -0.881 44.243 45.100 0.039 0.000 0.870 3 G HN 0.917 nan 8.290 nan 0.000 0.528 4 L N 0.120 121.383 121.223 0.067 0.000 2.187 4 L HA -0.004 4.335 4.340 -0.000 0.000 0.213 4 L C 0.644 177.585 176.870 0.118 0.000 1.100 4 L CA 1.022 55.928 54.840 0.109 0.000 0.765 4 L CB 0.004 42.118 42.059 0.092 0.000 0.904 4 L HN 0.237 nan 8.230 nan 0.000 0.437 5 L N -0.096 121.173 121.223 0.076 0.000 3.083 5 L HA 0.323 4.663 4.340 -0.000 0.000 0.286 5 L C -0.278 176.618 176.870 0.043 0.000 1.307 5 L CA -0.414 54.462 54.840 0.060 0.000 0.897 5 L CB -0.344 41.744 42.059 0.048 0.000 1.306 5 L HN -0.066 nan 8.230 nan 0.000 0.569 6 D N 0.967 121.395 120.400 0.046 0.000 2.423 6 D HA 0.274 4.914 4.640 -0.000 0.000 0.238 6 D C 1.368 177.682 176.300 0.024 0.000 1.142 6 D CA 1.319 55.338 54.000 0.033 0.000 0.884 6 D CB 1.496 42.318 40.800 0.036 0.000 1.199 6 D HN 0.542 nan 8.370 nan 0.000 0.438 7 G N 2.196 111.006 108.800 0.017 0.000 2.233 7 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.270 7 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.270 7 G C 0.212 175.118 174.900 0.011 0.000 1.011 7 G CA 0.654 45.761 45.100 0.012 0.000 0.762 7 G HN 0.486 nan 8.290 nan 0.000 0.511 8 K N 0.008 120.416 120.400 0.013 0.000 2.206 8 K HA 0.464 4.784 4.320 -0.000 0.000 0.264 8 K C 0.437 177.042 176.600 0.009 0.000 0.967 8 K CA -0.747 55.547 56.287 0.012 0.000 0.844 8 K CB 1.203 33.713 32.500 0.017 0.000 1.099 8 K HN 0.194 nan 8.250 nan 0.000 0.441 9 R N 3.503 124.007 120.500 0.007 0.000 2.198 9 R HA 0.392 4.732 4.340 -0.000 0.000 0.339 9 R C -0.352 175.952 176.300 0.006 0.000 1.020 9 R CA -0.283 55.820 56.100 0.005 0.000 0.864 9 R CB 0.399 30.701 30.300 0.004 0.000 1.105 9 R HN 0.450 nan 8.270 nan 0.000 0.463 10 I N 4.167 124.741 120.570 0.007 0.000 2.465 10 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 10 I C -0.455 175.668 176.117 0.010 0.000 1.014 10 I CA -0.989 60.317 61.300 0.011 0.000 1.093 10 I CB 2.119 40.128 38.000 0.016 0.000 1.267 10 I HN 0.388 nan 8.210 nan 0.000 0.431 11 L N 7.567 128.798 121.223 0.012 0.000 2.276 11 L HA 0.593 4.933 4.340 -0.000 0.000 0.286 11 L C -1.064 175.821 176.870 0.024 0.000 1.061 11 L CA -0.382 54.467 54.840 0.014 0.000 0.807 11 L CB 1.167 43.231 42.059 0.009 0.000 1.177 11 L HN 0.357 nan 8.230 nan 0.000 0.429 12 V N 4.659 124.588 119.914 0.024 0.000 2.409 12 V HA 0.427 4.547 4.120 -0.000 0.000 0.290 12 V C 0.044 176.159 176.094 0.034 0.000 1.017 12 V CA -0.380 61.940 62.300 0.033 0.000 0.841 12 V CB 1.563 33.402 31.823 0.027 0.000 1.003 12 V HN 0.916 nan 8.190 nan 0.000 0.426 13 S N 3.070 118.789 115.700 0.031 0.000 2.745 13 S HA 0.858 5.327 4.470 -0.000 0.000 0.292 13 S C 0.992 175.606 174.600 0.024 0.000 1.133 13 S CA 0.266 58.475 58.200 0.016 0.000 0.998 13 S CB 1.732 64.913 63.200 -0.031 0.000 1.087 13 S HN 2.174 nan 8.310 nan 0.000 0.551 14 G N -0.171 108.642 108.800 0.021 0.000 2.194 14 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.236 14 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.236 14 G C 0.024 174.972 174.900 0.081 0.000 0.987 14 G CA -0.033 45.089 45.100 0.037 0.000 0.635 14 G HN 0.822 nan 8.290 nan 0.000 0.520 15 I N 0.693 121.323 120.570 0.100 0.000 2.618 15 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 15 I C 1.378 177.555 176.117 0.100 0.000 1.146 15 I CA 0.258 61.638 61.300 0.132 0.000 1.425 15 I CB 1.025 39.128 38.000 0.171 0.000 1.383 15 I HN 0.168 nan 8.210 nan 0.000 0.562 16 I N 4.177 124.795 120.570 0.081 0.000 4.738 16 I HA 0.069 4.239 4.170 -0.000 0.000 0.315 16 I C 0.589 176.708 176.117 0.003 0.000 1.214 16 I CA 0.769 62.100 61.300 0.051 0.000 1.337 16 I CB 0.751 38.791 38.000 0.066 0.000 1.433 16 I HN 0.698 nan 8.210 nan 0.000 0.472 17 T N -2.125 112.414 114.554 -0.026 0.000 2.804 17 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 17 T C 0.236 174.780 174.700 -0.260 0.000 1.099 17 T CA 0.097 62.131 62.100 -0.109 0.000 1.011 17 T CB 1.136 69.964 68.868 -0.068 0.000 1.291 17 T HN 0.194 nan 8.240 nan 0.000 0.523 18 D N -0.298 119.843 120.400 -0.431 0.000 2.349 18 D HA 0.037 4.677 4.640 -0.000 0.000 0.224 18 D C 1.089 177.160 176.300 -0.381 0.000 1.029 18 D CA 0.039 53.501 54.000 -0.896 0.000 0.879 18 D CB -0.146 40.171 40.800 -0.806 0.000 0.906 18 D HN 0.340 nan 8.370 nan 0.000 0.528 19 S N -0.465 115.181 115.700 -0.090 0.000 2.524 19 S HA 0.084 4.554 4.470 -0.000 0.000 0.215 19 S C 0.634 175.340 174.600 0.177 0.000 0.986 19 S CA -0.469 57.797 58.200 0.111 0.000 0.911 19 S CB 0.332 63.553 63.200 0.034 0.000 0.805 19 S HN 0.143 nan 8.310 nan 0.000 0.501 20 S N 1.759 117.552 115.700 0.154 0.000 2.558 20 S HA 0.183 4.653 4.470 -0.000 0.000 0.288 20 S C 1.416 176.198 174.600 0.302 0.000 1.318 20 S CA -0.150 58.161 58.200 0.187 0.000 1.056 20 S CB 0.279 63.581 63.200 0.170 0.000 0.853 20 S HN 0.297 nan 8.310 nan 0.000 0.505 21 I N 2.061 122.749 120.570 0.198 0.000 2.286 21 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 21 I C 2.497 178.741 176.117 0.213 0.000 1.115 21 I CA 1.254 62.665 61.300 0.186 0.000 1.392 21 I CB -0.542 37.526 38.000 0.112 0.000 1.065 21 I HN 0.781 nan 8.210 nan 0.000 0.418 22 A N 0.590 123.518 122.820 0.181 0.000 2.024 22 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 22 A C 2.194 179.877 177.584 0.165 0.000 1.164 22 A CA 1.372 53.498 52.037 0.150 0.000 0.643 22 A CB -0.879 18.194 19.000 0.121 0.000 0.806 22 A HN 0.466 nan 8.150 nan 0.000 0.451 23 F N 0.289 120.289 119.950 0.084 0.000 2.113 23 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 23 F C 2.219 177.993 175.800 -0.044 0.000 1.103 23 F CA 2.279 60.278 58.000 -0.000 0.000 1.248 23 F CB -0.312 38.654 39.000 -0.055 0.000 0.999 23 F HN 0.388 nan 8.300 nan 0.000 0.475 24 H N -0.383 118.744 119.070 0.096 0.000 2.495 24 H HA 0.047 4.602 4.556 -0.000 0.000 0.287 24 H C 2.233 177.536 175.328 -0.042 0.000 1.033 24 H CA 1.560 57.607 56.048 -0.002 0.000 1.307 24 H CB -0.305 29.505 29.762 0.079 0.000 1.401 24 H HN 0.296 nan 8.280 nan 0.000 0.555 25 I N 0.098 120.734 120.570 0.111 0.000 2.315 25 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 25 I C 2.452 178.561 176.117 -0.013 0.000 1.117 25 I CA 0.984 62.319 61.300 0.059 0.000 1.404 25 I CB -0.174 37.873 38.000 0.077 0.000 1.071 25 I HN 0.322 nan 8.210 nan 0.000 0.419 26 A N 0.610 123.382 122.820 -0.079 0.000 1.929 26 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 26 A C 2.405 179.873 177.584 -0.194 0.000 1.176 26 A CA 1.231 53.190 52.037 -0.131 0.000 0.628 26 A CB -0.492 18.408 19.000 -0.166 0.000 0.816 26 A HN 0.315 nan 8.150 nan 0.000 0.444 27 R N -0.207 120.110 120.500 -0.306 0.000 2.070 27 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 27 R C 1.938 178.156 176.300 -0.137 0.000 1.138 27 R CA 2.039 57.957 56.100 -0.303 0.000 0.936 27 R CB -0.533 29.531 30.300 -0.394 0.000 0.839 27 R HN 0.248 nan 8.270 nan 0.000 0.429 28 V N 1.355 121.224 119.914 -0.075 0.000 2.255 28 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 28 V C 2.561 178.644 176.094 -0.018 0.000 1.051 28 V CA 2.005 64.292 62.300 -0.022 0.000 1.018 28 V CB -1.002 30.831 31.823 0.016 0.000 0.641 28 V HN 0.617 nan 8.190 nan 0.000 0.445 29 A N -0.744 122.066 122.820 -0.016 0.000 1.903 29 A HA -0.369 3.951 4.320 -0.000 0.000 0.219 29 A C 2.177 179.751 177.584 -0.016 0.000 1.191 29 A CA 2.535 54.568 52.037 -0.006 0.000 0.638 29 A CB -0.593 18.404 19.000 -0.004 0.000 0.823 29 A HN 0.684 nan 8.150 nan 0.000 0.451 30 Q N -0.950 118.826 119.800 -0.040 0.000 2.016 30 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 30 Q C 2.013 177.996 176.000 -0.028 0.000 0.978 30 Q CA 1.469 57.248 55.803 -0.040 0.000 0.833 30 Q CB -0.283 28.416 28.738 -0.064 0.000 0.895 30 Q HN 0.772 nan 8.270 nan 0.000 0.427 31 E N 0.453 120.633 120.200 -0.034 0.000 2.233 31 E HA -0.211 4.138 4.350 -0.000 0.000 0.199 31 E C 1.337 177.934 176.600 -0.005 0.000 1.004 31 E CA 0.815 57.203 56.400 -0.020 0.000 0.819 31 E CB 0.073 29.762 29.700 -0.019 0.000 0.738 31 E HN 0.263 nan 8.360 nan 0.000 0.478 32 Q N -0.764 119.036 119.800 0.000 0.000 2.204 32 Q HA 0.134 4.474 4.340 -0.000 0.000 0.209 32 Q C 0.600 176.610 176.000 0.017 0.000 0.861 32 Q CA 0.456 56.268 55.803 0.014 0.000 0.971 32 Q CB 1.089 29.842 28.738 0.025 0.000 1.095 32 Q HN 0.368 nan 8.270 nan 0.000 0.486 33 G N 0.876 109.681 108.800 0.007 0.000 2.225 33 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 33 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 33 G C 0.182 175.087 174.900 0.009 0.000 1.060 33 G CA 0.284 45.389 45.100 0.008 0.000 0.833 33 G HN 0.541 nan 8.290 nan 0.000 0.498 34 A N -0.713 122.110 122.820 0.005 0.000 2.293 34 A HA 0.791 5.111 4.320 -0.000 0.000 0.302 34 A C 0.430 178.013 177.584 -0.001 0.000 1.119 34 A CA -0.111 51.929 52.037 0.006 0.000 0.823 34 A CB 0.859 19.864 19.000 0.007 0.000 1.097 34 A HN 0.593 nan 8.150 nan 0.000 0.491 35 Q N 1.411 121.212 119.800 0.001 0.000 2.340 35 Q HA 0.541 4.881 4.340 -0.000 0.000 0.259 35 Q C -1.383 174.616 176.000 -0.002 0.000 0.964 35 Q CA -0.233 55.569 55.803 -0.002 0.000 0.900 35 Q CB 0.624 29.362 28.738 0.001 0.000 1.228 35 Q HN 0.717 nan 8.270 nan 0.000 0.449 36 L N 3.119 124.338 121.223 -0.007 0.000 2.344 36 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 36 L C -0.621 176.248 176.870 -0.002 0.000 1.035 36 L CA -1.073 53.763 54.840 -0.006 0.000 0.807 36 L CB 1.932 43.982 42.059 -0.016 0.000 1.237 36 L HN 0.372 nan 8.230 nan 0.000 0.442 37 V N 3.660 123.575 119.914 0.002 0.000 2.419 37 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 37 V C -0.065 176.035 176.094 0.011 0.000 1.017 37 V CA -0.409 61.894 62.300 0.005 0.000 0.844 37 V CB 1.536 33.362 31.823 0.005 0.000 1.011 37 V HN 0.497 nan 8.190 nan 0.000 0.429 38 L N 4.081 125.312 121.223 0.014 0.000 2.379 38 L HA 0.824 5.164 4.340 -0.000 0.000 0.269 38 L C 0.581 177.468 176.870 0.029 0.000 1.084 38 L CA -0.242 54.613 54.840 0.024 0.000 0.802 38 L CB 1.872 43.949 42.059 0.029 0.000 1.175 38 L HN 0.747 nan 8.230 nan 0.000 0.448 39 T N -1.178 113.399 114.554 0.038 0.000 2.893 39 T HA 0.804 5.153 4.350 -0.000 0.000 0.291 39 T C -0.317 174.421 174.700 0.063 0.000 1.028 39 T CA -0.633 61.496 62.100 0.048 0.000 0.995 39 T CB 2.034 70.930 68.868 0.047 0.000 1.051 39 T HN 0.772 nan 8.240 nan 0.000 0.470 40 G N 0.607 109.455 108.800 0.080 0.000 2.574 40 G HA2 0.583 4.543 3.960 -0.000 0.000 0.299 40 G HA3 0.583 4.543 3.960 -0.000 0.000 0.299 40 G C -0.547 174.447 174.900 0.157 0.000 1.298 40 G CA -0.910 44.249 45.100 0.099 0.000 0.952 40 G HN 0.654 nan 8.290 nan 0.000 0.477 41 F N 0.413 120.354 119.950 -0.016 0.000 2.293 41 F HA 0.282 4.808 4.527 -0.000 0.000 0.272 41 F C 1.488 177.260 175.800 -0.045 0.000 1.053 41 F CA 1.697 59.669 58.000 -0.046 0.000 1.152 41 F CB 0.207 39.158 39.000 -0.082 0.000 1.119 41 F HN 0.473 nan 8.300 nan 0.000 0.564 42 D N -0.693 119.233 120.400 -0.790 0.000 3.105 42 D HA 0.172 4.812 4.640 -0.000 0.000 0.291 42 D C 0.533 176.627 176.300 -0.344 0.000 1.218 42 D CA 0.288 53.785 54.000 -0.838 0.000 1.029 42 D CB 0.312 40.432 40.800 -1.133 0.000 1.207 42 D HN 0.086 nan 8.370 nan 0.000 0.437 43 R N 1.485 121.848 120.500 -0.227 0.000 4.164 43 R HA 0.244 4.584 4.340 -0.000 0.000 0.195 43 R C 1.055 177.314 176.300 -0.069 0.000 1.712 43 R CA -0.137 55.891 56.100 -0.119 0.000 1.457 43 R CB 0.042 30.293 30.300 -0.082 0.000 1.387 43 R HN 0.312 nan 8.270 nan 0.000 0.785 44 L N 0.492 121.675 121.223 -0.066 0.000 2.083 44 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 44 L C 2.318 179.175 176.870 -0.020 0.000 1.083 44 L CA 1.636 56.458 54.840 -0.029 0.000 0.752 44 L CB -0.214 41.831 42.059 -0.024 0.000 0.899 44 L HN 0.448 nan 8.230 nan 0.000 0.433 45 R N -0.252 120.231 120.500 -0.029 0.000 2.075 45 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 45 R C 2.296 178.586 176.300 -0.018 0.000 1.126 45 R CA 1.157 57.244 56.100 -0.021 0.000 0.963 45 R CB -0.339 29.945 30.300 -0.026 0.000 0.858 45 R HN 0.315 nan 8.270 nan 0.000 0.435 46 L N 1.528 122.737 121.223 -0.024 0.000 2.056 46 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 46 L C 2.349 179.211 176.870 -0.013 0.000 1.078 46 L CA 1.307 56.134 54.840 -0.022 0.000 0.749 46 L CB -0.187 41.855 42.059 -0.029 0.000 0.901 46 L HN 0.228 nan 8.230 nan 0.000 0.433 47 I N -3.271 117.297 120.570 -0.004 0.000 2.493 47 I HA -0.211 3.958 4.170 -0.000 0.000 0.254 47 I C 2.306 178.439 176.117 0.027 0.000 1.160 47 I CA 0.857 62.167 61.300 0.016 0.000 1.445 47 I CB -0.587 37.432 38.000 0.033 0.000 1.086 47 I HN 0.325 nan 8.210 nan 0.000 0.433 48 Q N 1.571 121.380 119.800 0.016 0.000 2.096 48 Q HA -0.236 4.103 4.340 -0.000 0.000 0.204 48 Q C 2.387 178.399 176.000 0.021 0.000 0.982 48 Q CA 1.921 57.735 55.803 0.019 0.000 0.850 48 Q CB -0.444 28.298 28.738 0.007 0.000 0.901 48 Q HN 0.622 nan 8.270 nan 0.000 0.422 49 R N 0.024 120.528 120.500 0.008 0.000 2.115 49 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 49 R C 2.047 178.351 176.300 0.008 0.000 1.111 49 R CA 0.785 56.887 56.100 0.003 0.000 0.976 49 R CB 0.086 30.379 30.300 -0.011 0.000 0.870 49 R HN 0.159 nan 8.270 nan 0.000 0.445 50 I N 0.845 121.418 120.570 0.006 0.000 2.235 50 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 50 I C 2.525 178.731 176.117 0.148 0.000 1.085 50 I CA 1.704 63.004 61.300 -0.002 0.000 1.378 50 I CB -1.668 36.291 38.000 -0.069 0.000 1.076 50 I HN 0.297 nan 8.210 nan 0.000 0.415 51 T N -0.549 114.098 114.554 0.154 0.000 2.699 51 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 51 T C 1.465 176.241 174.700 0.127 0.000 1.036 51 T CA 1.742 63.947 62.100 0.174 0.000 1.147 51 T CB -0.679 68.246 68.868 0.096 0.000 0.862 51 T HN 0.151 nan 8.240 nan 0.000 0.446 52 D N 1.480 121.930 120.400 0.084 0.000 2.271 52 D HA -0.062 4.578 4.640 -0.000 0.000 0.207 52 D C 2.083 178.425 176.300 0.070 0.000 0.983 52 D CA 0.764 54.798 54.000 0.056 0.000 0.878 52 D CB -0.309 40.513 40.800 0.035 0.000 0.920 52 D HN 0.521 nan 8.370 nan 0.000 0.479 53 R N -0.112 120.459 120.500 0.120 0.000 2.319 53 R HA 0.153 4.493 4.340 -0.000 0.000 0.204 53 R C 0.384 176.784 176.300 0.168 0.000 0.954 53 R CA -0.062 56.124 56.100 0.143 0.000 1.066 53 R CB 0.081 30.473 30.300 0.153 0.000 0.991 53 R HN 0.207 nan 8.270 nan 0.000 0.486 54 L N 0.983 122.260 121.223 0.089 0.000 2.418 54 L HA 0.174 4.514 4.340 -0.000 0.000 0.265 54 L C -1.201 175.639 176.870 -0.050 0.000 1.143 54 L CA -1.959 52.842 54.840 -0.065 0.000 0.809 54 L CB 0.903 42.883 42.059 -0.132 0.000 1.124 54 L HN -0.203 nan 8.230 nan 0.000 0.456 55 P HA -0.147 nan 4.420 nan 0.000 0.217 55 P C -0.480 176.799 177.300 -0.034 0.000 1.148 55 P CA 1.006 64.076 63.100 -0.050 0.000 0.834 55 P CB 0.244 31.906 31.700 -0.065 0.000 0.783 56 A N -1.218 121.578 122.820 -0.041 0.000 2.498 56 A HA 0.514 4.834 4.320 -0.000 0.000 0.298 56 A C -0.681 176.890 177.584 -0.021 0.000 1.075 56 A CA -0.882 51.140 52.037 -0.026 0.000 0.714 56 A CB 1.142 20.128 19.000 -0.025 0.000 1.299 56 A HN -0.019 nan 8.150 nan 0.000 0.407 57 K N 0.808 121.201 120.400 -0.011 0.000 2.350 57 K HA 0.644 4.964 4.320 -0.000 0.000 0.279 57 K C -0.199 176.397 176.600 -0.007 0.000 1.027 57 K CA 0.266 56.550 56.287 -0.005 0.000 0.969 57 K CB 0.972 33.471 32.500 -0.001 0.000 0.954 57 K HN 1.131 nan 8.250 nan 0.000 0.474 58 A N 3.380 126.198 122.820 -0.004 0.000 2.574 58 A HA 0.497 4.816 4.320 -0.000 0.000 0.297 58 A C -2.793 174.792 177.584 0.002 0.000 1.062 58 A CA -1.579 50.456 52.037 -0.003 0.000 0.686 58 A CB 1.060 20.055 19.000 -0.008 0.000 1.285 58 A HN 0.626 nan 8.150 nan 0.000 0.403 59 P HA 0.285 nan 4.420 nan 0.000 0.266 59 P C -0.859 176.445 177.300 0.008 0.000 1.195 59 P CA 0.028 63.130 63.100 0.003 0.000 0.768 59 P CB 0.444 32.144 31.700 0.001 0.000 0.838 60 L N 4.147 125.376 121.223 0.009 0.000 2.342 60 L HA 0.408 4.748 4.340 -0.000 0.000 0.276 60 L C -0.959 175.919 176.870 0.013 0.000 0.997 60 L CA -0.637 54.212 54.840 0.016 0.000 0.838 60 L CB 0.424 42.495 42.059 0.019 0.000 1.224 60 L HN 0.257 nan 8.230 nan 0.000 0.416 61 L N 3.202 124.435 121.223 0.018 0.000 2.358 61 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 61 L C -0.020 176.872 176.870 0.036 0.000 1.032 61 L CA -0.704 54.144 54.840 0.014 0.000 0.805 61 L CB 1.747 43.811 42.059 0.008 0.000 1.253 61 L HN 0.576 nan 8.230 nan 0.000 0.452 62 E N 1.680 121.901 120.200 0.035 0.000 2.146 62 E HA 0.425 4.775 4.350 -0.000 0.000 0.282 62 E C -1.539 175.192 176.600 0.219 0.000 0.989 62 E CA -0.637 55.825 56.400 0.104 0.000 0.799 62 E CB 1.377 31.126 29.700 0.081 0.000 1.088 62 E HN 0.309 nan 8.360 nan 0.000 0.397 63 L N 5.416 126.804 121.223 0.275 0.000 2.518 63 L HA 0.321 4.661 4.340 -0.000 0.000 0.262 63 L C -1.654 175.332 176.870 0.194 0.000 0.982 63 L CA -0.516 54.501 54.840 0.294 0.000 0.873 63 L CB 1.658 43.800 42.059 0.140 0.000 1.198 63 L HN 0.412 nan 8.230 nan 0.000 0.427 64 D N 3.289 123.716 120.400 0.046 0.000 2.428 64 D HA 0.161 4.800 4.640 -0.000 0.000 0.221 64 D C 1.350 177.556 176.300 -0.156 0.000 1.123 64 D CA -0.088 53.867 54.000 -0.075 0.000 0.869 64 D CB 1.488 42.203 40.800 -0.143 0.000 1.032 64 D HN 0.413 nan 8.370 nan 0.000 0.506 65 V N 2.111 121.928 119.914 -0.160 0.000 2.794 65 V HA -0.246 3.874 4.120 -0.000 0.000 0.260 65 V C 1.564 177.582 176.094 -0.128 0.000 1.103 65 V CA 1.463 63.706 62.300 -0.096 0.000 1.125 65 V CB -0.747 31.023 31.823 -0.089 0.000 0.702 65 V HN 0.510 nan 8.190 nan 0.000 0.494 66 Q N 0.835 120.465 119.800 -0.282 0.000 2.331 66 Q HA 0.076 4.415 4.340 -0.000 0.000 0.203 66 Q C 1.045 177.009 176.000 -0.061 0.000 0.944 66 Q CA 0.480 56.112 55.803 -0.285 0.000 0.892 66 Q CB -0.014 28.484 28.738 -0.401 0.000 0.983 66 Q HN 0.847 nan 8.270 nan 0.000 0.482 67 N N 0.992 119.630 118.700 -0.105 0.000 2.420 67 N HA -0.059 4.681 4.740 -0.000 0.000 0.262 67 N C 0.547 176.095 175.510 0.063 0.000 1.144 67 N CA -0.154 52.859 53.050 -0.061 0.000 0.952 67 N CB 0.761 39.067 38.487 -0.303 0.000 1.081 67 N HN -0.060 nan 8.380 nan 0.000 0.480 68 E N 2.605 122.856 120.200 0.086 0.000 2.150 68 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 68 E C 0.948 177.615 176.600 0.112 0.000 0.985 68 E CA 1.277 57.738 56.400 0.101 0.000 0.814 68 E CB 0.208 29.955 29.700 0.079 0.000 0.752 68 E HN 0.681 nan 8.360 nan 0.000 0.466 69 E N -1.085 119.196 120.200 0.136 0.000 2.028 69 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 69 E C 1.843 178.528 176.600 0.141 0.000 0.988 69 E CA 1.301 57.777 56.400 0.128 0.000 0.799 69 E CB -0.167 29.606 29.700 0.123 0.000 0.755 69 E HN 0.374 nan 8.360 nan 0.000 0.447 70 H N -0.333 118.754 119.070 0.029 0.000 2.321 70 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 70 H C 1.740 177.084 175.328 0.027 0.000 1.102 70 H CA 1.334 57.399 56.048 0.028 0.000 1.266 70 H CB -0.277 29.506 29.762 0.035 0.000 1.363 70 H HN 0.072 nan 8.280 nan 0.000 0.492 71 L N 0.164 121.491 121.223 0.173 0.000 2.017 71 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 71 L C 2.587 179.497 176.870 0.067 0.000 1.073 71 L CA 1.925 56.828 54.840 0.104 0.000 0.745 71 L CB -1.417 40.706 42.059 0.107 0.000 0.894 71 L HN 0.342 nan 8.230 nan 0.000 0.432 72 A N -1.094 121.765 122.820 0.065 0.000 2.015 72 A HA -0.138 4.181 4.320 -0.000 0.000 0.219 72 A C 2.362 179.960 177.584 0.023 0.000 1.163 72 A CA 1.689 53.750 52.037 0.041 0.000 0.646 72 A CB -0.586 18.439 19.000 0.042 0.000 0.806 72 A HN 0.540 nan 8.150 nan 0.000 0.448 73 S N -1.040 114.670 115.700 0.015 0.000 2.548 73 S HA 0.174 4.644 4.470 -0.000 0.000 0.215 73 S C 1.712 176.306 174.600 -0.010 0.000 0.976 73 S CA 0.399 58.594 58.200 -0.008 0.000 0.908 73 S CB -0.381 62.796 63.200 -0.038 0.000 0.781 73 S HN 0.434 nan 8.310 nan 0.000 0.519 74 L N 1.173 122.399 121.223 0.005 0.000 2.012 74 L HA -0.136 4.203 4.340 -0.000 0.000 0.210 74 L C 2.918 179.786 176.870 -0.003 0.000 1.073 74 L CA 1.775 56.618 54.840 0.005 0.000 0.748 74 L CB -0.865 41.207 42.059 0.022 0.000 0.891 74 L HN 0.515 nan 8.230 nan 0.000 0.431 75 A N -0.289 122.529 122.820 -0.003 0.000 1.858 75 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 75 A C 2.293 179.874 177.584 -0.005 0.000 1.190 75 A CA 1.735 53.769 52.037 -0.006 0.000 0.617 75 A CB -1.404 17.592 19.000 -0.006 0.000 0.827 75 A HN 0.520 nan 8.150 nan 0.000 0.443 76 G N -0.480 108.317 108.800 -0.005 0.000 2.459 76 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 76 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 76 G C 1.716 176.611 174.900 -0.009 0.000 1.183 76 G CA 0.964 46.061 45.100 -0.005 0.000 0.776 76 G HN 0.575 nan 8.290 nan 0.000 0.552 77 R N -0.242 120.249 120.500 -0.014 0.000 2.133 77 R HA -0.092 4.247 4.340 -0.000 0.000 0.247 77 R C 2.583 178.877 176.300 -0.011 0.000 1.151 77 R CA 1.360 57.450 56.100 -0.017 0.000 0.971 77 R CB -0.582 29.702 30.300 -0.027 0.000 0.866 77 R HN 0.348 nan 8.270 nan 0.000 0.447 78 V N 0.252 120.161 119.914 -0.008 0.000 2.453 78 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 78 V C 2.117 178.209 176.094 -0.004 0.000 1.048 78 V CA 1.987 64.284 62.300 -0.005 0.000 1.049 78 V CB -0.436 31.384 31.823 -0.005 0.000 0.672 78 V HN 0.375 nan 8.190 nan 0.000 0.457 79 T N -0.383 114.169 114.554 -0.004 0.000 2.720 79 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 79 T C 1.854 176.553 174.700 -0.002 0.000 1.037 79 T CA 1.843 63.942 62.100 -0.002 0.000 1.144 79 T CB -0.209 68.658 68.868 -0.000 0.000 0.864 79 T HN 0.597 nan 8.240 nan 0.000 0.444 80 E N 0.528 120.726 120.200 -0.004 0.000 2.208 80 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 80 E C 2.270 178.867 176.600 -0.004 0.000 0.988 80 E CA 0.776 57.173 56.400 -0.005 0.000 0.828 80 E CB -0.083 29.613 29.700 -0.007 0.000 0.763 80 E HN 0.503 nan 8.360 nan 0.000 0.478 81 A N 1.328 124.145 122.820 -0.004 0.000 1.903 81 A HA -0.047 4.273 4.320 -0.000 0.000 0.213 81 A C 2.146 179.729 177.584 -0.002 0.000 1.185 81 A CA 1.010 53.045 52.037 -0.003 0.000 0.628 81 A CB -0.479 18.520 19.000 -0.003 0.000 0.830 81 A HN 0.446 nan 8.150 nan 0.000 0.446 82 I N -4.021 116.548 120.570 -0.001 0.000 3.030 82 I HA 0.449 4.619 4.170 -0.000 0.000 0.270 82 I C 0.946 177.063 176.117 0.000 0.000 1.211 82 I CA 0.539 61.839 61.300 -0.000 0.000 1.479 82 I CB -0.402 37.598 38.000 0.000 0.000 1.105 82 I HN 0.410 nan 8.210 nan 0.000 0.447 83 G N 1.915 110.715 108.800 -0.000 0.000 3.225 83 G HA2 0.175 4.135 3.960 -0.000 0.000 0.686 83 G HA3 0.175 4.135 3.960 -0.000 0.000 0.686 83 G C -0.149 174.752 174.900 0.001 0.000 1.105 83 G CA -0.578 44.523 45.100 0.000 0.000 0.831 83 G HN 0.772 nan 8.290 nan 0.000 0.578 84 A N 0.971 123.791 122.820 0.001 0.000 2.587 84 A HA 0.630 4.949 4.320 -0.000 0.000 0.235 84 A C 2.135 179.721 177.584 0.003 0.000 1.044 84 A CA 2.550 54.589 52.037 0.002 0.000 0.754 84 A CB 0.055 19.057 19.000 0.002 0.000 0.968 84 A HN 3.006 nan 8.150 nan 0.000 0.509 85 G N 1.831 110.634 108.800 0.005 0.000 2.217 85 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 85 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 85 G C 0.189 175.093 174.900 0.006 0.000 0.990 85 G CA 0.269 45.372 45.100 0.006 0.000 0.627 85 G HN 0.874 nan 8.290 nan 0.000 0.522 86 N N 0.796 119.499 118.700 0.005 0.000 2.487 86 N HA 0.633 5.373 4.740 -0.000 0.000 0.292 86 N C -0.042 175.471 175.510 0.006 0.000 1.108 86 N CA 0.062 53.115 53.050 0.005 0.000 0.956 86 N CB 1.473 39.962 38.487 0.003 0.000 1.176 86 N HN 0.429 nan 8.380 nan 0.000 0.484 87 K N 0.592 120.996 120.400 0.007 0.000 2.433 87 K HA 0.517 4.836 4.320 -0.000 0.000 0.252 87 K C -0.482 176.120 176.600 0.004 0.000 1.015 87 K CA -0.750 55.541 56.287 0.007 0.000 0.860 87 K CB 1.955 34.463 32.500 0.013 0.000 1.359 87 K HN 0.227 nan 8.250 nan 0.000 0.452 88 L N 1.558 122.781 121.223 -0.000 0.000 2.395 88 L HA 0.123 4.463 4.340 -0.000 0.000 0.269 88 L C 0.453 177.322 176.870 -0.001 0.000 1.133 88 L CA 0.118 54.956 54.840 -0.003 0.000 0.812 88 L CB 0.590 42.642 42.059 -0.012 0.000 1.125 88 L HN 0.688 nan 8.230 nan 0.000 0.452 89 D N 1.213 121.614 120.400 0.002 0.000 2.423 89 D HA 0.187 4.826 4.640 -0.000 0.000 0.212 89 D C 0.544 176.848 176.300 0.006 0.000 1.060 89 D CA 0.377 54.380 54.000 0.004 0.000 0.872 89 D CB 1.439 42.242 40.800 0.006 0.000 1.012 89 D HN 0.648 nan 8.370 nan 0.000 0.503 90 G N 0.089 108.893 108.800 0.007 0.000 2.718 90 G HA2 0.510 4.470 3.960 -0.000 0.000 0.295 90 G HA3 0.510 4.470 3.960 -0.000 0.000 0.295 90 G C -1.596 173.312 174.900 0.013 0.000 1.421 90 G CA -0.326 44.782 45.100 0.014 0.000 0.902 90 G HN -0.077 nan 8.290 nan 0.000 0.501 91 V N 0.910 120.837 119.914 0.021 0.000 2.623 91 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 91 V C -0.622 175.515 176.094 0.072 0.000 1.054 91 V CA -0.644 61.672 62.300 0.027 0.000 0.882 91 V CB 1.977 33.794 31.823 -0.009 0.000 1.002 91 V HN 0.644 nan 8.190 nan 0.000 0.424 92 V N 4.736 124.702 119.914 0.087 0.000 2.304 92 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 92 V C -0.063 176.130 176.094 0.165 0.000 1.018 92 V CA -0.615 61.761 62.300 0.127 0.000 0.814 92 V CB 1.040 32.918 31.823 0.093 0.000 1.021 92 V HN 0.869 nan 8.190 nan 0.000 0.440 93 H N 3.834 122.990 119.070 0.144 0.000 2.846 93 H HA 0.291 4.846 4.556 -0.000 0.000 0.278 93 H C 0.142 175.555 175.328 0.142 0.000 1.117 93 H CA 0.238 56.389 56.048 0.171 0.000 1.406 93 H CB 1.344 31.311 29.762 0.342 0.000 1.445 93 H HN 0.574 nan 8.280 nan 0.000 0.469 94 S N 6.749 122.481 115.700 0.054 0.000 2.592 94 S HA 0.337 4.807 4.470 -0.000 0.000 0.243 94 S C -0.044 174.557 174.600 0.001 0.000 1.160 94 S CA -0.558 57.695 58.200 0.088 0.000 1.145 94 S CB -0.540 62.713 63.200 0.088 0.000 0.909 94 S HN 0.563 nan 8.310 nan 0.000 0.487 95 I N 1.400 121.891 120.570 -0.131 0.000 2.525 95 I HA 0.736 4.906 4.170 -0.000 0.000 0.301 95 I C 0.554 176.702 176.117 0.052 0.000 0.992 95 I CA -0.603 60.612 61.300 -0.142 0.000 1.162 95 I CB 2.043 39.808 38.000 -0.390 0.000 1.332 95 I HN 0.411 nan 8.210 nan 0.000 0.458 96 G N 4.682 113.515 108.800 0.055 0.000 2.596 96 G HA2 0.572 4.532 3.960 -0.000 0.000 0.296 96 G HA3 0.572 4.532 3.960 -0.000 0.000 0.296 96 G C -2.039 172.960 174.900 0.165 0.000 1.513 96 G CA -0.386 44.783 45.100 0.115 0.000 0.851 96 G HN 0.422 nan 8.290 nan 0.000 0.548 97 F N 1.211 121.135 119.950 -0.043 0.000 2.725 97 F HA 0.834 5.360 4.527 -0.000 0.000 0.309 97 F C -1.638 174.127 175.800 -0.058 0.000 1.132 97 F CA -1.089 56.872 58.000 -0.065 0.000 0.957 97 F CB 2.434 41.363 39.000 -0.118 0.000 1.286 97 F HN 0.726 nan 8.300 nan 0.000 0.440 98 M N 6.539 125.532 119.600 -1.012 0.000 2.319 98 M HA 0.442 4.922 4.480 -0.000 0.000 0.265 98 M C -2.949 172.810 176.300 -0.902 0.000 1.038 98 M CA -1.676 53.175 55.300 -0.749 0.000 0.946 98 M CB 1.489 33.885 32.600 -0.339 0.000 1.984 98 M HN 0.250 nan 8.290 nan 0.000 0.482 99 P HA 0.151 nan 4.420 nan 0.000 0.269 99 P C 0.105 177.262 177.300 -0.238 0.000 1.217 99 P CA -0.115 62.734 63.100 -0.418 0.000 0.783 99 P CB 0.558 32.134 31.700 -0.206 0.000 0.898 100 Q N 0.664 120.380 119.800 -0.139 0.000 2.234 100 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 100 Q C 1.794 177.766 176.000 -0.048 0.000 0.980 100 Q CA 2.164 57.921 55.803 -0.077 0.000 0.869 100 Q CB -1.470 27.246 28.738 -0.037 0.000 0.912 100 Q HN 0.675 nan 8.270 nan 0.000 0.436 101 T N -1.917 112.601 114.554 -0.061 0.000 2.720 101 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 101 T C 1.708 176.399 174.700 -0.015 0.000 1.037 101 T CA 1.412 63.486 62.100 -0.042 0.000 1.144 101 T CB -0.492 68.331 68.868 -0.077 0.000 0.864 101 T HN 0.375 nan 8.240 nan 0.000 0.444 102 G N 0.245 109.021 108.800 -0.041 0.000 3.434 102 G HA2 0.560 4.519 3.960 -0.000 0.000 0.258 102 G HA3 0.560 4.519 3.960 -0.000 0.000 0.258 102 G C -0.050 174.975 174.900 0.208 0.000 1.128 102 G CA -0.514 44.654 45.100 0.113 0.000 0.792 102 G HN 0.549 nan 8.290 nan 0.000 0.539 103 M N -0.224 119.420 119.600 0.074 0.000 2.319 103 M HA 0.481 4.960 4.480 -0.000 0.000 0.265 103 M C 0.023 176.334 176.300 0.017 0.000 1.038 103 M CA 0.517 55.831 55.300 0.023 0.000 0.946 103 M CB 1.005 33.551 32.600 -0.089 0.000 1.984 103 M HN 0.531 nan 8.290 nan 0.000 0.482 104 G N 3.119 111.947 108.800 0.046 0.000 2.436 104 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.205 104 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.205 104 G C -0.342 174.588 174.900 0.050 0.000 1.188 104 G CA 0.049 45.173 45.100 0.040 0.000 1.267 104 G HN 0.802 nan 8.290 nan 0.000 0.536 105 I N 2.243 122.838 120.570 0.040 0.000 3.226 105 I HA 0.334 4.504 4.170 -0.000 0.000 0.277 105 I C 0.860 177.008 176.117 0.052 0.000 1.243 105 I CA 0.053 61.378 61.300 0.042 0.000 1.459 105 I CB -0.491 37.528 38.000 0.032 0.000 1.093 105 I HN 0.417 nan 8.210 nan 0.000 0.453 106 N N 2.012 120.746 118.700 0.057 0.000 2.454 106 N HA 0.086 4.826 4.740 -0.000 0.000 0.260 106 N C -2.474 173.098 175.510 0.104 0.000 1.218 106 N CA -1.293 51.799 53.050 0.069 0.000 0.904 106 N CB 0.332 38.855 38.487 0.060 0.000 1.065 106 N HN 0.013 nan 8.380 nan 0.000 0.462 107 P HA -0.022 nan 4.420 nan 0.000 0.265 107 P C 0.428 177.846 177.300 0.196 0.000 1.193 107 P CA -0.057 63.119 63.100 0.127 0.000 0.765 107 P CB 0.259 32.031 31.700 0.120 0.000 0.823 108 F N 3.646 123.604 119.950 0.013 0.000 2.063 108 F HA -0.255 4.271 4.527 -0.000 0.000 0.298 108 F C 1.695 177.724 175.800 0.382 0.000 1.109 108 F CA 1.779 59.818 58.000 0.065 0.000 1.212 108 F CB -0.595 38.247 39.000 -0.264 0.000 0.973 108 F HN 0.180 nan 8.300 nan 0.000 0.480 109 F N 0.566 120.651 119.950 0.225 0.000 2.494 109 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 109 F C 1.865 177.707 175.800 0.071 0.000 1.106 109 F CA 0.920 59.002 58.000 0.138 0.000 1.452 109 F CB -1.056 38.039 39.000 0.159 0.000 1.085 109 F HN 0.068 nan 8.300 nan 0.000 0.569 110 D N -0.228 120.316 120.400 0.240 0.000 2.342 110 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 110 D C 0.713 177.034 176.300 0.035 0.000 1.101 110 D CA 0.171 54.244 54.000 0.121 0.000 0.837 110 D CB 0.058 40.923 40.800 0.109 0.000 0.938 110 D HN 0.045 nan 8.370 nan 0.000 0.508 111 A N 2.608 125.423 122.820 -0.008 0.000 2.302 111 A HA 0.433 4.753 4.320 -0.000 0.000 0.295 111 A C -2.153 175.267 177.584 -0.274 0.000 1.235 111 A CA -1.046 50.874 52.037 -0.194 0.000 0.876 111 A CB 0.356 19.107 19.000 -0.415 0.000 1.133 111 A HN -0.087 nan 8.150 nan 0.000 0.533 112 P HA 0.045 nan 4.420 nan 0.000 0.275 112 P C 0.204 177.378 177.300 -0.210 0.000 1.228 112 P CA -0.165 62.844 63.100 -0.153 0.000 0.786 112 P CB 0.631 32.274 31.700 -0.095 0.000 0.927 113 Y N 3.339 123.481 120.300 -0.263 0.000 2.165 113 Y HA -0.248 4.301 4.550 -0.000 0.000 0.286 113 Y C 2.525 178.299 175.900 -0.210 0.000 1.155 113 Y CA 2.384 60.317 58.100 -0.279 0.000 1.164 113 Y CB -1.103 37.241 38.460 -0.195 0.000 0.978 113 Y HN 0.491 nan 8.280 nan 0.000 0.513 114 A N -0.043 122.660 122.820 -0.196 0.000 1.948 114 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 114 A C 2.047 179.479 177.584 -0.255 0.000 1.177 114 A CA 2.162 54.072 52.037 -0.212 0.000 0.636 114 A CB -0.845 18.100 19.000 -0.092 0.000 0.815 114 A HN 0.535 nan 8.150 nan 0.000 0.449 115 D N -0.377 119.877 120.400 -0.243 0.000 2.077 115 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 115 D C 2.178 178.295 176.300 -0.305 0.000 0.986 115 D CA 1.636 55.502 54.000 -0.222 0.000 0.829 115 D CB -0.532 40.144 40.800 -0.207 0.000 0.983 115 D HN 0.197 nan 8.370 nan 0.000 0.453 116 V N 0.869 120.499 119.914 -0.472 0.000 2.332 116 V HA -0.227 3.892 4.120 -0.000 0.000 0.248 116 V C 2.586 178.407 176.094 -0.455 0.000 1.055 116 V CA 1.926 63.916 62.300 -0.516 0.000 1.038 116 V CB -0.626 30.695 31.823 -0.837 0.000 0.651 116 V HN 0.176 nan 8.190 nan 0.000 0.450 117 S N -0.513 114.737 115.700 -0.750 0.000 2.382 117 S HA -0.264 4.206 4.470 -0.000 0.000 0.228 117 S C 2.127 176.577 174.600 -0.250 0.000 1.027 117 S CA 2.034 59.824 58.200 -0.684 0.000 0.991 117 S CB -0.277 62.323 63.200 -1.000 0.000 0.823 117 S HN 0.647 nan 8.310 nan 0.000 0.469 118 K N -0.016 120.280 120.400 -0.173 0.000 2.148 118 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 118 K C 2.044 178.697 176.600 0.087 0.000 1.050 118 K CA 1.282 57.568 56.287 -0.002 0.000 0.942 118 K CB -0.682 31.843 32.500 0.041 0.000 0.724 118 K HN 0.436 nan 8.250 nan 0.000 0.446 119 G N 0.862 109.684 108.800 0.037 0.000 2.430 119 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.216 119 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.216 119 G C 1.434 176.382 174.900 0.081 0.000 1.146 119 G CA 0.341 45.479 45.100 0.063 0.000 0.793 119 G HN 0.221 nan 8.290 nan 0.000 0.537 120 I N -0.282 120.321 120.570 0.055 0.000 2.439 120 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 120 I C 2.388 178.622 176.117 0.195 0.000 1.139 120 I CA 1.003 62.372 61.300 0.115 0.000 1.438 120 I CB -0.307 37.751 38.000 0.097 0.000 1.085 120 I HN 0.316 nan 8.210 nan 0.000 0.427 121 H N 1.196 120.279 119.070 0.022 0.000 2.326 121 H HA -0.112 4.443 4.556 -0.000 0.000 0.301 121 H C 2.411 177.800 175.328 0.102 0.000 1.081 121 H CA 1.515 57.575 56.048 0.019 0.000 1.334 121 H CB 0.292 29.997 29.762 -0.096 0.000 1.385 121 H HN 0.212 nan 8.280 nan 0.000 0.504 122 I N -0.104 120.514 120.570 0.081 0.000 2.333 122 I HA -0.179 3.991 4.170 -0.000 0.000 0.246 122 I C 2.372 178.580 176.117 0.153 0.000 1.106 122 I CA 0.819 62.121 61.300 0.004 0.000 1.411 122 I CB -0.037 37.918 38.000 -0.076 0.000 1.082 122 I HN 0.216 nan 8.210 nan 0.000 0.420 123 S N 0.397 116.204 115.700 0.179 0.000 2.395 123 S HA 0.076 4.546 4.470 -0.000 0.000 0.225 123 S C 1.890 176.617 174.600 0.211 0.000 1.027 123 S CA 1.113 59.432 58.200 0.198 0.000 0.965 123 S CB 0.096 63.380 63.200 0.139 0.000 0.812 123 S HN 0.503 nan 8.310 nan 0.000 0.482 124 A N -0.006 122.941 122.820 0.212 0.000 2.010 124 A HA 0.301 4.621 4.320 -0.000 0.000 0.210 124 A C 1.789 179.519 177.584 0.244 0.000 1.479 124 A CA 0.183 52.329 52.037 0.182 0.000 0.748 124 A CB -1.101 18.003 19.000 0.174 0.000 1.125 124 A HN 0.403 nan 8.150 nan 0.000 0.522 125 Y N 2.327 122.723 120.300 0.161 0.000 2.274 125 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 125 Y C 2.748 178.767 175.900 0.198 0.000 1.145 125 Y CA 2.004 60.198 58.100 0.157 0.000 1.203 125 Y CB -0.154 38.383 38.460 0.128 0.000 0.984 125 Y HN 0.404 nan 8.280 nan 0.000 0.533 126 S N -1.110 114.872 115.700 0.470 0.000 2.442 126 S HA -0.281 4.189 4.470 -0.000 0.000 0.236 126 S C 1.912 176.705 174.600 0.321 0.000 1.007 126 S CA 1.108 59.547 58.200 0.398 0.000 0.965 126 S CB -1.227 62.186 63.200 0.355 0.000 0.773 126 S HN 0.640 nan 8.310 nan 0.000 0.504 127 Y N 2.454 122.780 120.300 0.043 0.000 2.181 127 Y HA 0.062 4.612 4.550 -0.000 0.000 0.288 127 Y C 2.602 178.429 175.900 -0.121 0.000 1.146 127 Y CA 0.824 58.773 58.100 -0.251 0.000 1.164 127 Y CB -0.956 37.222 38.460 -0.471 0.000 0.982 127 Y HN 0.356 nan 8.280 nan 0.000 0.515 128 A N -0.387 122.362 122.820 -0.117 0.000 1.855 128 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 128 A C 2.488 179.916 177.584 -0.260 0.000 1.191 128 A CA 2.237 54.130 52.037 -0.239 0.000 0.613 128 A CB -1.490 17.318 19.000 -0.321 0.000 0.829 128 A HN 0.554 nan 8.150 nan 0.000 0.442 129 S N -0.733 114.807 115.700 -0.267 0.000 2.400 129 S HA -0.217 4.253 4.470 -0.000 0.000 0.232 129 S C 2.045 176.617 174.600 -0.047 0.000 1.025 129 S CA 1.842 59.971 58.200 -0.120 0.000 0.993 129 S CB -0.533 62.699 63.200 0.054 0.000 0.808 129 S HN 0.509 nan 8.310 nan 0.000 0.478 130 M N 1.203 120.781 119.600 -0.037 0.000 2.156 130 M HA 0.124 4.603 4.480 -0.000 0.000 0.264 130 M C 2.372 178.600 176.300 -0.119 0.000 1.067 130 M CA 1.409 56.691 55.300 -0.030 0.000 1.131 130 M CB -0.432 32.201 32.600 0.055 0.000 1.368 130 M HN 0.507 nan 8.290 nan 0.000 0.416 131 A N 0.262 122.947 122.820 -0.225 0.000 1.898 131 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 131 A C 2.106 179.562 177.584 -0.213 0.000 1.181 131 A CA 1.905 53.782 52.037 -0.267 0.000 0.620 131 A CB -0.730 18.051 19.000 -0.364 0.000 0.819 131 A HN 0.556 nan 8.150 nan 0.000 0.442 132 K N -0.178 120.122 120.400 -0.167 0.000 2.063 132 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 132 K C 2.072 178.612 176.600 -0.101 0.000 1.048 132 K CA 1.423 57.637 56.287 -0.121 0.000 0.928 132 K CB -0.311 32.139 32.500 -0.084 0.000 0.713 132 K HN 0.377 nan 8.250 nan 0.000 0.442 133 A N 0.788 123.561 122.820 -0.079 0.000 1.897 133 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 133 A C 2.014 179.556 177.584 -0.070 0.000 1.181 133 A CA 1.014 53.021 52.037 -0.049 0.000 0.620 133 A CB -0.244 18.746 19.000 -0.017 0.000 0.821 133 A HN 0.309 nan 8.150 nan 0.000 0.443 134 L N -1.255 119.906 121.223 -0.103 0.000 2.354 134 L HA 0.065 4.405 4.340 -0.000 0.000 0.212 134 L C 2.196 178.964 176.870 -0.170 0.000 1.091 134 L CA -0.136 54.641 54.840 -0.106 0.000 0.828 134 L CB -0.381 41.626 42.059 -0.088 0.000 0.973 134 L HN 0.214 nan 8.230 nan 0.000 0.461 135 L N 1.302 122.356 121.223 -0.281 0.000 2.034 135 L HA -0.172 4.168 4.340 -0.000 0.000 0.217 135 L C -0.185 176.376 176.870 -0.514 0.000 1.077 135 L CA 2.456 56.979 54.840 -0.528 0.000 0.769 135 L CB -1.825 39.741 42.059 -0.822 0.000 0.890 135 L HN 0.098 nan 8.230 nan 0.000 0.435 136 P HA -0.136 nan 4.420 nan 0.000 0.216 136 P C 1.217 178.534 177.300 0.028 0.000 1.150 136 P CA 1.472 64.571 63.100 -0.002 0.000 0.843 136 P CB -0.149 31.565 31.700 0.023 0.000 0.787 137 I N -5.596 114.960 120.570 -0.023 0.000 3.764 137 I HA 0.318 4.488 4.170 -0.000 0.000 0.336 137 I C 0.102 176.213 176.117 -0.010 0.000 1.465 137 I CA 0.007 61.306 61.300 -0.002 0.000 1.221 137 I CB -0.770 37.226 38.000 -0.007 0.000 1.348 137 I HN -0.184 nan 8.210 nan 0.000 0.432 138 M N 1.374 120.969 119.600 -0.007 0.000 2.465 138 M HA 0.401 4.881 4.480 -0.000 0.000 0.316 138 M C -0.685 175.641 176.300 0.042 0.000 1.121 138 M CA -0.362 54.935 55.300 -0.005 0.000 0.934 138 M CB 2.268 34.834 32.600 -0.055 0.000 1.692 138 M HN 0.221 nan 8.290 nan 0.000 0.444 139 N N 2.516 121.233 118.700 0.029 0.000 2.529 139 N HA 0.338 5.078 4.740 -0.000 0.000 0.278 139 N C -2.576 172.958 175.510 0.039 0.000 1.146 139 N CA -1.207 51.864 53.050 0.034 0.000 0.980 139 N CB 0.554 39.051 38.487 0.017 0.000 1.124 139 N HN 0.270 nan 8.380 nan 0.000 0.458 140 P HA -0.019 nan 4.420 nan 0.000 0.264 140 P C 0.821 178.129 177.300 0.014 0.000 1.179 140 P CA 0.843 63.964 63.100 0.035 0.000 0.763 140 P CB 0.405 32.117 31.700 0.020 0.000 0.806 141 G N 1.400 110.207 108.800 0.011 0.000 2.184 141 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.264 141 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.264 141 G C 0.685 175.583 174.900 -0.003 0.000 0.975 141 G CA -0.052 45.044 45.100 -0.007 0.000 0.642 141 G HN 0.906 nan 8.290 nan 0.000 0.536 142 G N -0.572 108.233 108.800 0.009 0.000 2.667 142 G HA2 0.522 4.482 3.960 -0.000 0.000 0.250 142 G HA3 0.522 4.482 3.960 -0.000 0.000 0.250 142 G C 0.081 174.987 174.900 0.010 0.000 1.212 142 G CA 0.959 46.064 45.100 0.007 0.000 0.874 142 G HN 1.305 nan 8.290 nan 0.000 0.561 143 S N -0.894 114.813 115.700 0.012 0.000 2.571 143 S HA 0.571 5.041 4.470 -0.000 0.000 0.284 143 S C -0.686 173.931 174.600 0.027 0.000 1.128 143 S CA -0.737 57.477 58.200 0.024 0.000 0.970 143 S CB 0.745 63.965 63.200 0.033 0.000 1.039 143 S HN 0.436 nan 8.310 nan 0.000 0.485 144 I N 4.446 125.037 120.570 0.036 0.000 2.362 144 I HA 0.569 4.739 4.170 -0.000 0.000 0.289 144 I C -0.523 175.678 176.117 0.140 0.000 0.994 144 I CA -0.892 60.438 61.300 0.051 0.000 1.158 144 I CB 1.781 39.765 38.000 -0.027 0.000 1.315 144 I HN 0.399 nan 8.210 nan 0.000 0.451 145 V N 5.851 125.868 119.914 0.172 0.000 2.638 145 V HA 0.897 5.017 4.120 -0.000 0.000 0.306 145 V C -0.194 176.045 176.094 0.242 0.000 1.052 145 V CA -0.022 62.388 62.300 0.184 0.000 0.885 145 V CB 1.770 33.657 31.823 0.106 0.000 0.999 145 V HN 0.789 nan 8.190 nan 0.000 0.424 146 G N 5.885 114.773 108.800 0.148 0.000 2.509 146 G HA2 0.633 4.593 3.960 -0.000 0.000 0.328 146 G HA3 0.633 4.593 3.960 -0.000 0.000 0.328 146 G C -0.724 174.182 174.900 0.010 0.000 1.194 146 G CA -1.041 44.100 45.100 0.068 0.000 0.967 146 G HN 0.633 nan 8.290 nan 0.000 0.488 147 M N 0.960 120.603 119.600 0.070 0.000 2.318 147 M HA 0.433 4.913 4.480 -0.000 0.000 0.347 147 M C -0.834 175.483 176.300 0.028 0.000 1.175 147 M CA -0.670 54.665 55.300 0.058 0.000 1.075 147 M CB 1.343 34.007 32.600 0.106 0.000 1.614 147 M HN 0.666 nan 8.290 nan 0.000 0.456 148 D N 1.170 121.581 120.400 0.020 0.000 2.559 148 D HA 0.656 5.295 4.640 -0.000 0.000 0.250 148 D C -2.046 174.337 176.300 0.139 0.000 1.135 148 D CA -0.343 53.678 54.000 0.035 0.000 0.955 148 D CB 2.044 42.793 40.800 -0.084 0.000 1.442 148 D HN 0.449 nan 8.370 nan 0.000 0.471 149 F N 1.352 121.287 119.950 -0.025 0.000 2.653 149 F HA 0.225 4.752 4.527 -0.000 0.000 0.327 149 F C -0.913 174.874 175.800 -0.022 0.000 1.195 149 F CA -0.975 56.988 58.000 -0.062 0.000 0.993 149 F CB 1.390 40.303 39.000 -0.144 0.000 1.259 149 F HN 0.201 nan 8.300 nan 0.000 0.478 150 D N 8.275 128.438 120.400 -0.394 0.000 2.661 150 D HA 0.004 4.644 4.640 -0.000 0.000 0.244 150 D C -1.867 174.302 176.300 -0.218 0.000 1.196 150 D CA -0.822 53.046 54.000 -0.221 0.000 0.881 150 D CB 1.091 41.791 40.800 -0.168 0.000 1.141 150 D HN 0.287 nan 8.370 nan 0.000 0.530 151 P HA 0.118 nan 4.420 nan 0.000 0.272 151 P C 0.806 178.110 177.300 0.007 0.000 1.408 151 P CA -0.202 62.920 63.100 0.036 0.000 0.996 151 P CB 0.419 32.191 31.700 0.120 0.000 1.481 152 S N 0.401 116.089 115.700 -0.021 0.000 2.402 152 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 152 S C 1.012 175.590 174.600 -0.037 0.000 1.030 152 S CA 1.155 59.342 58.200 -0.022 0.000 1.003 152 S CB -0.337 62.843 63.200 -0.033 0.000 0.813 152 S HN 0.338 nan 8.310 nan 0.000 0.477 153 R N 0.026 120.494 120.500 -0.053 0.000 2.621 153 R HA 0.670 5.010 4.340 -0.000 0.000 0.292 153 R C -0.358 175.910 176.300 -0.053 0.000 0.969 153 R CA -0.478 55.585 56.100 -0.062 0.000 0.887 153 R CB 1.613 31.865 30.300 -0.080 0.000 1.180 153 R HN 0.194 nan 8.270 nan 0.000 0.450 154 A N 3.528 126.306 122.820 -0.071 0.000 2.325 154 A HA 0.610 4.930 4.320 -0.000 0.000 0.260 154 A C 0.276 177.830 177.584 -0.050 0.000 1.133 154 A CA -0.078 51.910 52.037 -0.082 0.000 0.801 154 A CB 0.368 19.263 19.000 -0.175 0.000 1.092 154 A HN 0.872 nan 8.150 nan 0.000 0.504 155 M N -1.924 117.656 119.600 -0.033 0.000 3.012 155 M HA 0.548 5.028 4.480 -0.000 0.000 0.272 155 M C -3.038 173.271 176.300 0.015 0.000 1.187 155 M CA -1.536 53.770 55.300 0.011 0.000 0.813 155 M CB 1.196 33.845 32.600 0.081 0.000 1.626 155 M HN 0.422 nan 8.290 nan 0.000 0.507 156 P HA 0.444 nan 4.420 nan 0.000 0.274 156 P C 0.485 177.843 177.300 0.097 0.000 1.256 156 P CA 0.842 63.965 63.100 0.039 0.000 0.795 156 P CB 0.963 32.684 31.700 0.035 0.000 1.038 157 A N 0.090 122.961 122.820 0.085 0.000 1.692 157 A HA -0.375 3.945 4.320 -0.000 0.000 0.227 157 A C 1.842 179.515 177.584 0.147 0.000 0.391 157 A CA 2.076 54.177 52.037 0.107 0.000 1.099 157 A CB -2.993 16.068 19.000 0.103 0.000 1.456 157 A HN 0.580 nan 8.150 nan 0.000 0.714 158 Y N 1.344 121.671 120.300 0.046 0.000 2.207 158 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 158 Y C 1.684 177.635 175.900 0.085 0.000 1.156 158 Y CA 2.010 60.147 58.100 0.062 0.000 1.182 158 Y CB -0.178 38.353 38.460 0.120 0.000 0.979 158 Y HN 0.725 nan 8.280 nan 0.000 0.521 159 N N -1.457 117.304 118.700 0.101 0.000 1.154 159 N HA -0.399 4.341 4.740 -0.000 0.000 0.135 159 N C 0.956 176.485 175.510 0.032 0.000 0.562 159 N CA 2.163 55.257 53.050 0.073 0.000 0.947 159 N CB -1.771 36.858 38.487 0.237 0.000 1.354 159 N HN 0.509 nan 8.380 nan 0.000 0.505 160 W N 0.534 121.952 121.300 0.198 0.000 2.421 160 W HA 0.034 4.694 4.660 -0.000 0.000 0.270 160 W C 2.636 179.120 176.519 -0.057 0.000 1.233 160 W CA 0.800 58.199 57.345 0.090 0.000 1.226 160 W CB -0.281 29.151 29.460 -0.046 0.000 1.121 160 W HN 0.395 nan 8.180 nan 0.000 0.579 161 M N 0.194 119.734 119.600 -0.100 0.000 2.175 161 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 161 M C 1.989 178.169 176.300 -0.199 0.000 1.063 161 M CA 1.985 57.069 55.300 -0.359 0.000 1.119 161 M CB -1.062 30.960 32.600 -0.963 0.000 1.377 161 M HN -0.189 nan 8.290 nan 0.000 0.415 162 T N -0.618 113.879 114.554 -0.095 0.000 2.759 162 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 162 T C 1.827 176.644 174.700 0.196 0.000 1.042 162 T CA 1.700 64.006 62.100 0.343 0.000 1.140 162 T CB -0.684 68.389 68.868 0.342 0.000 0.864 162 T HN 0.259 nan 8.240 nan 0.000 0.455 163 V N 1.355 121.358 119.914 0.148 0.000 2.548 163 V HA -0.028 4.091 4.120 -0.000 0.000 0.249 163 V C 2.833 179.053 176.094 0.209 0.000 1.055 163 V CA 1.323 63.736 62.300 0.188 0.000 1.065 163 V CB -1.052 30.931 31.823 0.267 0.000 0.681 163 V HN 0.546 nan 8.190 nan 0.000 0.462 164 A N -0.575 122.359 122.820 0.189 0.000 1.968 164 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 164 A C 2.273 179.945 177.584 0.147 0.000 1.169 164 A CA 1.069 53.202 52.037 0.161 0.000 0.638 164 A CB -0.260 18.812 19.000 0.120 0.000 0.812 164 A HN 0.343 nan 8.150 nan 0.000 0.446 165 K N 0.350 120.852 120.400 0.170 0.000 2.103 165 K HA 0.006 4.325 4.320 -0.000 0.000 0.204 165 K C 2.175 178.845 176.600 0.117 0.000 1.052 165 K CA 1.322 57.709 56.287 0.168 0.000 0.945 165 K CB -0.542 32.129 32.500 0.285 0.000 0.722 165 K HN 0.432 nan 8.250 nan 0.000 0.443 166 S N 1.197 116.974 115.700 0.128 0.000 2.399 166 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 166 S C 2.056 176.717 174.600 0.102 0.000 1.022 166 S CA 1.169 59.430 58.200 0.102 0.000 0.983 166 S CB -0.122 63.142 63.200 0.105 0.000 0.803 166 S HN 0.421 nan 8.310 nan 0.000 0.480 167 A N 1.449 124.341 122.820 0.121 0.000 1.873 167 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 167 A C 2.065 179.707 177.584 0.097 0.000 1.186 167 A CA 0.904 53.016 52.037 0.125 0.000 0.616 167 A CB -0.731 18.359 19.000 0.149 0.000 0.823 167 A HN 0.453 nan 8.150 nan 0.000 0.442 168 L N -0.290 120.971 121.223 0.063 0.000 2.079 168 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 168 L C 2.448 179.282 176.870 -0.060 0.000 1.081 168 L CA 2.079 56.906 54.840 -0.023 0.000 0.752 168 L CB -0.444 41.568 42.059 -0.077 0.000 0.896 168 L HN 0.541 nan 8.230 nan 0.000 0.433 169 E N -1.168 119.020 120.200 -0.020 0.000 2.106 169 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 169 E C 2.215 178.833 176.600 0.029 0.000 0.984 169 E CA 1.292 57.677 56.400 -0.025 0.000 0.806 169 E CB 0.014 29.710 29.700 -0.008 0.000 0.750 169 E HN 0.346 nan 8.360 nan 0.000 0.458 170 S N -0.002 115.750 115.700 0.086 0.000 2.395 170 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 170 S C 2.086 176.846 174.600 0.267 0.000 1.027 170 S CA 0.374 58.675 58.200 0.169 0.000 0.965 170 S CB 0.067 63.382 63.200 0.193 0.000 0.812 170 S HN 0.034 nan 8.310 nan 0.000 0.482 171 V N 2.729 122.759 119.914 0.194 0.000 2.295 171 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 171 V C 2.401 178.643 176.094 0.246 0.000 1.049 171 V CA 2.162 64.597 62.300 0.224 0.000 1.024 171 V CB -1.034 30.880 31.823 0.152 0.000 0.648 171 V HN 0.599 nan 8.190 nan 0.000 0.447 172 N N 0.435 119.212 118.700 0.128 0.000 2.149 172 N HA -0.210 4.529 4.740 -0.000 0.000 0.188 172 N C 1.913 177.483 175.510 0.100 0.000 1.019 172 N CA 1.686 54.810 53.050 0.123 0.000 0.857 172 N CB -0.209 38.232 38.487 -0.076 0.000 0.997 172 N HN 0.433 nan 8.380 nan 0.000 0.426 173 R N -1.197 119.324 120.500 0.035 0.000 2.081 173 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 173 R C 1.976 178.182 176.300 -0.157 0.000 1.131 173 R CA 1.568 57.614 56.100 -0.091 0.000 0.960 173 R CB -0.470 29.715 30.300 -0.191 0.000 0.856 173 R HN 0.280 nan 8.270 nan 0.000 0.436 174 F N 0.062 120.037 119.950 0.042 0.000 2.113 174 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 174 F C 2.419 178.238 175.800 0.033 0.000 1.103 174 F CA 0.989 59.009 58.000 0.034 0.000 1.248 174 F CB -0.566 38.451 39.000 0.028 0.000 0.999 174 F HN -0.231 nan 8.300 nan 0.000 0.475 175 V N 0.175 120.219 119.914 0.217 0.000 2.380 175 V HA -0.371 3.749 4.120 -0.000 0.000 0.251 175 V C 2.536 178.676 176.094 0.077 0.000 1.063 175 V CA 1.795 64.163 62.300 0.114 0.000 1.055 175 V CB -1.338 30.549 31.823 0.105 0.000 0.657 175 V HN 0.395 nan 8.190 nan 0.000 0.455 176 A N -0.288 122.576 122.820 0.074 0.000 1.933 176 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 176 A C 2.378 179.986 177.584 0.039 0.000 1.175 176 A CA 1.690 53.753 52.037 0.043 0.000 0.628 176 A CB -0.456 18.554 19.000 0.017 0.000 0.814 176 A HN 0.514 nan 8.150 nan 0.000 0.444 177 R N -0.420 120.101 120.500 0.035 0.000 2.082 177 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 177 R C 2.085 178.436 176.300 0.084 0.000 1.136 177 R CA 1.529 57.657 56.100 0.047 0.000 0.935 177 R CB -0.465 29.872 30.300 0.061 0.000 0.842 177 R HN 0.507 nan 8.270 nan 0.000 0.430 178 E N 0.785 121.050 120.200 0.108 0.000 2.058 178 E HA -0.164 4.185 4.350 -0.000 0.000 0.194 178 E C 1.999 178.716 176.600 0.196 0.000 0.997 178 E CA 1.480 57.965 56.400 0.141 0.000 0.801 178 E CB -0.453 29.309 29.700 0.102 0.000 0.746 178 E HN 0.356 nan 8.360 nan 0.000 0.450 179 A N 1.147 124.032 122.820 0.109 0.000 2.024 179 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 179 A C 2.459 180.147 177.584 0.174 0.000 1.164 179 A CA 1.831 53.927 52.037 0.099 0.000 0.643 179 A CB -1.008 18.004 19.000 0.020 0.000 0.806 179 A HN 0.336 nan 8.150 nan 0.000 0.451 180 G N -0.086 108.789 108.800 0.125 0.000 2.408 180 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.217 180 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.217 180 G C 1.552 176.502 174.900 0.084 0.000 1.150 180 G CA 0.925 46.077 45.100 0.086 0.000 0.776 180 G HN 0.610 nan 8.290 nan 0.000 0.542 181 K N -0.597 119.862 120.400 0.097 0.000 2.281 181 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 181 K C 1.501 177.996 176.600 -0.176 0.000 1.046 181 K CA 0.990 57.252 56.287 -0.040 0.000 0.938 181 K CB -0.176 32.276 32.500 -0.080 0.000 0.737 181 K HN 0.512 nan 8.250 nan 0.000 0.458 182 Y N -0.460 119.836 120.300 -0.006 0.000 2.458 182 Y HA 0.214 4.764 4.550 0.000 0.000 0.256 182 Y C 1.250 177.145 175.900 -0.009 0.000 1.159 182 Y CA 0.011 58.106 58.100 -0.008 0.000 1.261 182 Y CB 0.767 39.221 38.460 -0.010 0.000 1.119 182 Y HN 0.147 nan 8.280 nan 0.000 0.524 183 G N 0.947 109.817 108.800 0.117 0.000 2.225 183 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 183 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 183 G C -0.489 174.451 174.900 0.067 0.000 1.060 183 G CA 0.247 45.385 45.100 0.064 0.000 0.833 183 G HN 0.139 nan 8.290 nan 0.000 0.498 184 V N -0.036 119.930 119.914 0.087 0.000 2.628 184 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 184 V C 0.765 176.882 176.094 0.039 0.000 1.045 184 V CA -1.072 61.259 62.300 0.052 0.000 0.905 184 V CB 1.756 33.599 31.823 0.032 0.000 0.997 184 V HN 0.441 nan 8.190 nan 0.000 0.436 185 R N 1.466 121.983 120.500 0.028 0.000 2.573 185 R HA 0.713 5.053 4.340 -0.000 0.000 0.272 185 R C -0.410 175.914 176.300 0.040 0.000 1.009 185 R CA -0.449 55.670 56.100 0.032 0.000 1.059 185 R CB 1.528 31.845 30.300 0.029 0.000 1.112 185 R HN 0.651 nan 8.270 nan 0.000 0.517 186 S N 1.250 116.983 115.700 0.055 0.000 2.733 186 S HA 0.407 4.877 4.470 -0.000 0.000 0.294 186 S C -1.349 173.310 174.600 0.098 0.000 1.149 186 S CA -0.795 57.465 58.200 0.100 0.000 1.034 186 S CB 0.421 63.691 63.200 0.116 0.000 1.015 186 S HN 0.559 nan 8.310 nan 0.000 0.486 187 N N 2.747 121.508 118.700 0.101 0.000 2.357 187 N HA 0.568 5.308 4.740 -0.000 0.000 0.284 187 N C -1.806 173.702 175.510 -0.003 0.000 1.236 187 N CA -0.600 52.471 53.050 0.035 0.000 0.774 187 N CB 1.553 40.055 38.487 0.024 0.000 1.534 187 N HN 0.389 nan 8.380 nan 0.000 0.478 188 L N 0.971 122.143 121.223 -0.084 0.000 2.329 188 L HA 0.492 4.832 4.340 -0.000 0.000 0.279 188 L C -0.408 176.378 176.870 -0.140 0.000 1.014 188 L CA -0.823 53.932 54.840 -0.142 0.000 0.814 188 L CB 1.810 43.742 42.059 -0.213 0.000 1.257 188 L HN 0.248 nan 8.230 nan 0.000 0.424 189 V N 3.059 122.915 119.914 -0.098 0.000 2.350 189 V HA 0.646 4.766 4.120 -0.000 0.000 0.276 189 V C 0.264 176.281 176.094 -0.128 0.000 1.028 189 V CA -0.768 61.475 62.300 -0.096 0.000 0.860 189 V CB 1.289 33.110 31.823 -0.005 0.000 0.990 189 V HN 0.847 nan 8.190 nan 0.000 0.453 190 A N 4.856 127.515 122.820 -0.267 0.000 2.294 190 A HA 0.814 5.134 4.320 -0.000 0.000 0.316 190 A C 0.376 177.921 177.584 -0.065 0.000 1.359 190 A CA -0.137 51.760 52.037 -0.233 0.000 0.956 190 A CB 0.351 19.019 19.000 -0.554 0.000 1.155 190 A HN 1.128 nan 8.150 nan 0.000 0.544 191 A N 2.457 125.302 122.820 0.042 0.000 2.306 191 A HA 0.781 5.101 4.320 -0.000 0.000 0.330 191 A C 0.819 178.382 177.584 -0.034 0.000 1.146 191 A CA 0.024 52.103 52.037 0.070 0.000 0.827 191 A CB 0.511 19.602 19.000 0.152 0.000 1.178 191 A HN 1.494 nan 8.150 nan 0.000 0.490 192 G N 0.563 109.093 108.800 -0.450 0.000 2.699 192 G HA2 0.460 4.420 3.960 -0.000 0.000 0.246 192 G HA3 0.460 4.420 3.960 -0.000 0.000 0.246 192 G C -2.362 172.282 174.900 -0.428 0.000 1.219 192 G CA -0.944 43.471 45.100 -1.142 0.000 0.866 192 G HN 0.592 nan 8.290 nan 0.000 0.572 193 P HA 0.171 nan 4.420 nan 0.000 0.267 193 P C -0.672 176.672 177.300 0.073 0.000 1.205 193 P CA 0.153 63.094 63.100 -0.265 0.000 0.765 193 P CB 1.066 32.560 31.700 -0.343 0.000 0.828 194 I N 3.650 124.221 120.570 0.003 0.000 2.498 194 I HA 0.283 4.452 4.170 -0.000 0.000 0.290 194 I C 0.756 176.854 176.117 -0.032 0.000 1.032 194 I CA -1.161 60.143 61.300 0.007 0.000 1.073 194 I CB 1.762 39.765 38.000 0.004 0.000 1.251 194 I HN 0.216 nan 8.210 nan 0.000 0.426 195 R N 4.028 124.505 120.500 -0.037 0.000 2.484 195 R HA 0.370 4.710 4.340 -0.000 0.000 0.293 195 R C -0.160 176.128 176.300 -0.019 0.000 1.023 195 R CA 0.120 56.203 56.100 -0.029 0.000 1.037 195 R CB 0.157 30.440 30.300 -0.028 0.000 0.951 195 R HN 0.611 nan 8.270 nan 0.000 0.418 218 L N 0.673 121.972 121.223 0.126 0.000 2.102 218 L HA -0.003 4.337 4.340 -0.000 0.000 0.202 218 L C 2.183 179.221 176.870 0.280 0.000 1.076 218 L CA 1.612 56.574 54.840 0.203 0.000 0.761 218 L CB -0.200 41.978 42.059 0.199 0.000 0.921 218 L HN 0.412 nan 8.230 nan 0.000 0.444 219 E N 0.025 120.338 120.200 0.189 0.000 2.204 219 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 219 E C 1.814 178.558 176.600 0.241 0.000 0.990 219 E CA 1.291 57.806 56.400 0.191 0.000 0.821 219 E CB -0.293 29.472 29.700 0.108 0.000 0.750 219 E HN 0.565 nan 8.360 nan 0.000 0.477 220 E N 1.408 121.718 120.200 0.183 0.000 2.051 220 E HA -0.083 4.267 4.350 -0.000 0.000 0.189 220 E C 2.222 178.920 176.600 0.164 0.000 0.979 220 E CA 1.024 57.517 56.400 0.155 0.000 0.803 220 E CB -0.295 29.466 29.700 0.101 0.000 0.761 220 E HN 0.310 nan 8.360 nan 0.000 0.451 221 G N 0.734 109.622 108.800 0.147 0.000 2.509 221 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.218 221 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.218 221 G C 1.227 176.188 174.900 0.102 0.000 1.124 221 G CA 0.179 45.336 45.100 0.095 0.000 0.776 221 G HN 0.369 nan 8.290 nan 0.000 0.547 222 W N 1.337 122.650 121.300 0.022 0.000 2.378 222 W HA -0.097 4.563 4.660 -0.000 0.000 0.313 222 W C 1.974 178.523 176.519 0.050 0.000 1.197 222 W CA 1.723 59.061 57.345 -0.011 0.000 1.304 222 W CB -0.395 29.039 29.460 -0.042 0.000 1.148 222 W HN 0.397 nan 8.180 nan 0.000 0.494 223 D N -0.320 120.331 120.400 0.417 0.000 2.218 223 D HA -0.220 4.420 4.640 -0.000 0.000 0.204 223 D C 2.097 178.499 176.300 0.170 0.000 0.976 223 D CA 1.580 55.780 54.000 0.333 0.000 0.853 223 D CB -0.059 40.911 40.800 0.285 0.000 0.939 223 D HN 0.248 nan 8.370 nan 0.000 0.481 224 Q N -0.583 119.281 119.800 0.106 0.000 2.033 224 Q HA 0.006 4.346 4.340 -0.000 0.000 0.196 224 Q C 2.408 178.403 176.000 -0.008 0.000 0.970 224 Q CA 0.645 56.473 55.803 0.042 0.000 0.828 224 Q CB 0.040 28.793 28.738 0.024 0.000 0.895 224 Q HN 0.193 nan 8.270 nan 0.000 0.440 225 R N 0.954 121.414 120.500 -0.066 0.000 2.091 225 R HA -0.029 4.311 4.340 -0.000 0.000 0.238 225 R C 0.750 176.973 176.300 -0.128 0.000 1.136 225 R CA 0.805 56.816 56.100 -0.150 0.000 0.959 225 R CB -0.409 29.715 30.300 -0.293 0.000 0.856 225 R HN 0.097 nan 8.270 nan 0.000 0.437 226 A N 2.070 124.844 122.820 -0.077 0.000 2.526 226 A HA 0.085 4.405 4.320 -0.000 0.000 0.267 226 A C -1.744 175.859 177.584 0.031 0.000 1.095 226 A CA -0.947 51.093 52.037 0.006 0.000 0.775 226 A CB 0.063 19.174 19.000 0.185 0.000 1.036 226 A HN 0.070 nan 8.150 nan 0.000 0.510 227 P HA -0.161 nan 4.420 nan 0.000 0.219 227 P C 0.995 178.319 177.300 0.040 0.000 1.146 227 P CA 1.207 64.310 63.100 0.005 0.000 0.808 227 P CB -0.040 31.648 31.700 -0.019 0.000 0.779 228 I N -5.827 114.787 120.570 0.075 0.000 3.904 228 I HA 0.437 4.607 4.170 -0.000 0.000 0.333 228 I C 0.723 176.919 176.117 0.132 0.000 1.361 228 I CA -0.279 61.077 61.300 0.093 0.000 1.116 228 I CB -0.746 37.314 38.000 0.100 0.000 1.028 228 I HN -0.076 nan 8.210 nan 0.000 0.398 229 G N 1.523 110.418 108.800 0.159 0.000 2.888 229 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.441 229 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.441 229 G C -1.190 173.936 174.900 0.377 0.000 1.461 229 G CA -0.061 45.169 45.100 0.215 0.000 0.897 229 G HN 0.577 nan 8.290 nan 0.000 0.547 230 W N 1.528 122.905 121.300 0.128 0.000 3.132 230 W HA 0.511 5.171 4.660 -0.000 0.000 0.337 230 W C -1.014 175.556 176.519 0.085 0.000 1.082 230 W CA -0.889 56.541 57.345 0.142 0.000 1.242 230 W CB 1.803 31.433 29.460 0.283 0.000 1.354 230 W HN 0.764 nan 8.180 nan 0.000 0.461 231 N N 5.923 124.284 118.700 -0.564 0.000 2.527 231 N HA 0.078 4.818 4.740 -0.000 0.000 0.236 231 N C 1.290 176.385 175.510 -0.691 0.000 0.999 231 N CA -0.232 52.544 53.050 -0.456 0.000 0.935 231 N CB 0.895 39.200 38.487 -0.303 0.000 1.132 231 N HN 0.413 nan 8.380 nan 0.000 0.511 232 M N 2.132 121.520 119.600 -0.354 0.000 2.632 232 M HA 0.013 4.493 4.480 -0.000 0.000 0.256 232 M C -0.266 175.935 176.300 -0.165 0.000 1.080 232 M CA 1.403 56.599 55.300 -0.174 0.000 1.084 232 M CB -0.477 32.152 32.600 0.049 0.000 1.439 232 M HN 0.369 nan 8.290 nan 0.000 0.509 233 K N 0.357 120.647 120.400 -0.184 0.000 2.367 233 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 233 K C -0.399 176.102 176.600 -0.164 0.000 1.027 233 K CA 0.077 56.285 56.287 -0.131 0.000 1.075 233 K CB 0.410 32.859 32.500 -0.085 0.000 0.845 233 K HN 0.258 nan 8.250 nan 0.000 0.529 234 D N 0.061 120.307 120.400 -0.256 0.000 2.440 234 D HA 0.255 4.895 4.640 -0.000 0.000 0.239 234 D C -0.175 175.927 176.300 -0.329 0.000 1.084 234 D CA -0.413 53.433 54.000 -0.256 0.000 0.843 234 D CB 1.596 42.259 40.800 -0.228 0.000 1.097 234 D HN 0.056 nan 8.370 nan 0.000 0.531 235 A N 2.869 125.471 122.820 -0.363 0.000 2.275 235 A HA 0.105 4.425 4.320 -0.000 0.000 0.212 235 A C 1.729 179.167 177.584 -0.243 0.000 1.201 235 A CA 0.248 52.059 52.037 -0.377 0.000 0.843 235 A CB -0.112 18.491 19.000 -0.662 0.000 0.873 235 A HN 0.578 nan 8.150 nan 0.000 0.492 236 T N 1.571 116.028 114.554 -0.162 0.000 2.674 236 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 236 T C -0.271 174.423 174.700 -0.011 0.000 1.039 236 T CA 1.885 63.967 62.100 -0.030 0.000 1.150 236 T CB -1.117 67.750 68.868 -0.001 0.000 0.864 236 T HN 0.350 nan 8.240 nan 0.000 0.427 237 P HA -0.061 nan 4.420 nan 0.000 0.216 237 P C 1.628 178.977 177.300 0.081 0.000 1.153 237 P CA 0.682 63.795 63.100 0.021 0.000 0.858 237 P CB -0.266 31.433 31.700 -0.002 0.000 0.789 238 V N 0.087 120.056 119.914 0.092 0.000 2.343 238 V HA -0.247 3.872 4.120 -0.000 0.000 0.247 238 V C 2.493 178.644 176.094 0.095 0.000 1.051 238 V CA 2.211 64.591 62.300 0.134 0.000 1.036 238 V CB -1.777 30.138 31.823 0.154 0.000 0.654 238 V HN 0.111 nan 8.190 nan 0.000 0.451 239 A N -0.302 122.563 122.820 0.074 0.000 1.933 239 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 239 A C 2.287 179.914 177.584 0.071 0.000 1.175 239 A CA 1.870 53.956 52.037 0.081 0.000 0.628 239 A CB -0.419 18.641 19.000 0.100 0.000 0.814 239 A HN 0.557 nan 8.150 nan 0.000 0.444 240 K N -0.869 119.570 120.400 0.065 0.000 2.097 240 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 240 K C 1.997 178.638 176.600 0.070 0.000 1.050 240 K CA 1.674 57.997 56.287 0.060 0.000 0.938 240 K CB -0.349 32.181 32.500 0.050 0.000 0.718 240 K HN 0.492 nan 8.250 nan 0.000 0.442 241 T N 1.086 115.689 114.554 0.080 0.000 2.821 241 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 241 T C 2.058 176.804 174.700 0.077 0.000 1.046 241 T CA 0.993 63.143 62.100 0.084 0.000 1.139 241 T CB -0.149 68.777 68.868 0.098 0.000 0.871 241 T HN -0.061 nan 8.240 nan 0.000 0.454 242 V N 1.040 120.999 119.914 0.076 0.000 2.343 242 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 242 V C 2.816 178.953 176.094 0.073 0.000 1.051 242 V CA 1.336 63.680 62.300 0.073 0.000 1.036 242 V CB -0.872 30.997 31.823 0.076 0.000 0.654 242 V HN 0.595 nan 8.190 nan 0.000 0.451 243 C N 0.232 119.575 119.300 0.072 0.000 2.440 243 C HA -0.021 4.438 4.460 -0.000 0.000 0.278 243 C C 3.091 178.137 174.990 0.093 0.000 1.295 243 C CA 0.631 59.694 59.018 0.073 0.000 1.738 243 C CB -1.321 26.457 27.740 0.064 0.000 1.987 243 C HN 0.631 nan 8.230 nan 0.000 0.492 244 A N 0.209 123.087 122.820 0.096 0.000 1.933 244 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 244 A C 2.046 179.703 177.584 0.121 0.000 1.175 244 A CA 1.314 53.425 52.037 0.124 0.000 0.628 244 A CB -0.475 18.590 19.000 0.108 0.000 0.814 244 A HN 0.466 nan 8.150 nan 0.000 0.444 245 L N -0.563 120.715 121.223 0.092 0.000 2.093 245 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 245 L C 2.354 179.266 176.870 0.070 0.000 1.085 245 L CA 1.421 56.307 54.840 0.077 0.000 0.755 245 L CB -1.267 40.831 42.059 0.064 0.000 0.904 245 L HN 0.401 nan 8.230 nan 0.000 0.435 246 L N -0.873 120.393 121.223 0.072 0.000 2.313 246 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 246 L C 1.870 178.774 176.870 0.058 0.000 1.119 246 L CA 0.047 54.922 54.840 0.059 0.000 0.809 246 L CB -0.341 41.752 42.059 0.057 0.000 0.933 246 L HN 0.289 nan 8.230 nan 0.000 0.449 247 S N -0.869 114.884 115.700 0.089 0.000 2.602 247 S HA 0.007 4.477 4.470 -0.000 0.000 0.257 247 S C 0.647 175.261 174.600 0.022 0.000 1.250 247 S CA -0.242 58.022 58.200 0.107 0.000 0.986 247 S CB 0.499 63.853 63.200 0.257 0.000 1.040 247 S HN 0.158 nan 8.310 nan 0.000 0.562 248 D N -1.013 119.324 120.400 -0.105 0.000 2.395 248 D HA 0.140 4.780 4.640 -0.000 0.000 0.213 248 D C -0.180 175.835 176.300 -0.475 0.000 1.110 248 D CA 0.218 54.032 54.000 -0.310 0.000 0.835 248 D CB -0.075 40.466 40.800 -0.432 0.000 0.965 248 D HN 0.659 nan 8.370 nan 0.000 0.505 249 W N 0.874 122.186 121.300 0.020 0.000 3.391 249 W HA 0.343 5.003 4.660 0.000 0.000 0.372 249 W C 0.553 177.086 176.519 0.023 0.000 1.171 249 W CA -0.104 57.253 57.345 0.021 0.000 1.862 249 W CB 0.300 29.773 29.460 0.021 0.000 1.048 249 W HN -0.186 nan 8.180 nan 0.000 0.726 250 L N 1.805 123.104 121.223 0.126 0.000 2.685 250 L HA 0.169 4.509 4.340 -0.000 0.000 0.297 250 L C -1.528 175.364 176.870 0.038 0.000 1.367 250 L CA -0.785 54.111 54.840 0.093 0.000 0.703 250 L CB 1.095 43.214 42.059 0.101 0.000 1.039 250 L HN -0.251 nan 8.230 nan 0.000 0.529 251 P HA -0.006 nan 4.420 nan 0.000 0.236 251 P C 0.965 178.263 177.300 -0.004 0.000 1.177 251 P CA 0.614 63.702 63.100 -0.021 0.000 0.773 251 P CB 0.564 32.227 31.700 -0.062 0.000 0.878 252 A N -0.731 122.095 122.820 0.011 0.000 2.465 252 A HA 0.236 4.556 4.320 -0.000 0.000 0.255 252 A C 0.825 178.420 177.584 0.019 0.000 1.274 252 A CA 0.167 52.211 52.037 0.012 0.000 0.920 252 A CB -0.369 18.640 19.000 0.015 0.000 1.033 252 A HN 0.203 nan 8.150 nan 0.000 0.516 253 T N -0.469 114.100 114.554 0.024 0.000 2.791 253 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 253 T C -0.616 174.098 174.700 0.024 0.000 0.999 253 T CA 0.040 62.156 62.100 0.027 0.000 0.952 253 T CB 1.026 69.917 68.868 0.037 0.000 0.938 253 T HN 0.191 nan 8.240 nan 0.000 0.444 254 T N 2.211 116.776 114.554 0.018 0.000 2.843 254 T HA 0.583 4.933 4.350 -0.000 0.000 0.302 254 T C 0.947 175.653 174.700 0.009 0.000 1.232 254 T CA 0.641 62.753 62.100 0.019 0.000 1.009 254 T CB 0.835 69.715 68.868 0.019 0.000 1.254 254 T HN 1.590 nan 8.240 nan 0.000 0.504 255 G N 2.347 111.155 108.800 0.013 0.000 2.212 255 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.267 255 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.267 255 G C 0.016 174.907 174.900 -0.015 0.000 1.002 255 G CA 0.877 45.975 45.100 -0.003 0.000 0.729 255 G HN 0.810 nan 8.290 nan 0.000 0.517 256 D N -0.833 119.561 120.400 -0.010 0.000 2.592 256 D HA 0.739 5.378 4.640 -0.000 0.000 0.259 256 D C 0.368 176.639 176.300 -0.049 0.000 1.144 256 D CA -0.609 53.383 54.000 -0.014 0.000 1.080 256 D CB 1.115 41.919 40.800 0.007 0.000 1.225 256 D HN 0.116 nan 8.370 nan 0.000 0.619 257 I N 1.676 122.207 120.570 -0.066 0.000 2.500 257 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 257 I C -0.819 175.162 176.117 -0.227 0.000 1.063 257 I CA -0.687 60.493 61.300 -0.200 0.000 1.062 257 I CB 1.749 39.570 38.000 -0.299 0.000 1.223 257 I HN 0.138 nan 8.210 nan 0.000 0.435 258 I N 6.416 126.857 120.570 -0.215 0.000 2.365 258 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 258 I C -0.598 175.371 176.117 -0.246 0.000 1.004 258 I CA -0.289 60.953 61.300 -0.097 0.000 1.311 258 I CB 0.374 38.375 38.000 0.002 0.000 1.401 258 I HN 0.249 nan 8.210 nan 0.000 0.491 259 Y N 4.620 124.910 120.300 -0.017 0.000 2.341 259 Y HA 0.618 5.168 4.550 -0.000 0.000 0.340 259 Y C 0.437 176.372 175.900 0.059 0.000 0.997 259 Y CA -0.850 57.225 58.100 -0.041 0.000 1.149 259 Y CB 1.347 39.710 38.460 -0.162 0.000 1.171 259 Y HN 0.617 nan 8.280 nan 0.000 0.494 260 A N 3.085 126.008 122.820 0.171 0.000 2.923 260 A HA 0.392 4.712 4.320 -0.000 0.000 0.343 260 A C -0.197 177.491 177.584 0.174 0.000 1.199 260 A CA -0.499 51.674 52.037 0.227 0.000 0.878 260 A CB -0.374 18.759 19.000 0.222 0.000 1.104 260 A HN 0.766 nan 8.150 nan 0.000 0.483 261 D N 0.391 120.866 120.400 0.125 0.000 2.602 261 D HA 0.181 4.821 4.640 -0.000 0.000 0.265 261 D C 0.864 177.194 176.300 0.050 0.000 1.454 261 D CA 0.461 54.360 54.000 -0.168 0.000 0.795 261 D CB -0.521 40.398 40.800 0.197 0.000 1.140 261 D HN 1.071 nan 8.370 nan 0.000 0.486 262 G N 0.558 109.557 108.800 0.332 0.000 2.187 262 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.261 262 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.261 262 G C 1.279 176.272 174.900 0.155 0.000 1.000 262 G CA 0.766 46.080 45.100 0.356 0.000 0.718 262 G HN 1.468 nan 8.290 nan 0.000 0.519 263 G N -1.550 107.311 108.800 0.101 0.000 2.162 263 G HA2 0.067 4.027 3.960 -0.000 0.000 0.260 263 G HA3 0.067 4.027 3.960 -0.000 0.000 0.260 263 G C 1.626 176.414 174.900 -0.187 0.000 0.976 263 G CA 1.297 46.376 45.100 -0.035 0.000 0.655 263 G HN 2.066 nan 8.290 nan 0.000 0.533 264 A N 0.546 123.228 122.820 -0.229 0.000 1.940 264 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 264 A C 1.813 179.086 177.584 -0.519 0.000 1.176 264 A CA 2.343 54.074 52.037 -0.510 0.000 0.631 264 A CB -0.780 17.525 19.000 -1.158 0.000 0.814 264 A HN 1.708 nan 8.150 nan 0.000 0.446 265 H N -0.901 117.865 119.070 -0.507 0.000 2.561 265 H HA 0.029 4.585 4.556 -0.000 0.000 0.278 265 H C 1.415 176.518 175.328 -0.374 0.000 1.014 265 H CA 1.640 57.406 56.048 -0.469 0.000 1.211 265 H CB -0.474 29.006 29.762 -0.470 0.000 1.365 265 H HN 0.423 nan 8.280 nan 0.000 0.594 266 T N -2.906 111.191 114.554 -0.762 0.000 3.069 266 T HA 0.150 4.500 4.350 -0.000 0.000 0.252 266 T C 0.370 174.858 174.700 -0.354 0.000 1.053 266 T CA -0.587 61.142 62.100 -0.617 0.000 0.964 266 T CB 0.217 68.737 68.868 -0.579 0.000 1.005 266 T HN 0.201 nan 8.240 nan 0.000 0.532 267 Q N 0.306 119.915 119.800 -0.318 0.000 2.377 267 Q HA 0.532 4.872 4.340 -0.000 0.000 0.271 267 Q C 0.118 175.985 176.000 -0.222 0.000 1.077 267 Q CA -0.730 54.934 55.803 -0.231 0.000 0.820 267 Q CB 2.575 31.189 28.738 -0.206 0.000 1.347 267 Q HN 0.150 nan 8.270 nan 0.000 0.444 268 L N 1.093 122.215 121.223 -0.169 0.000 2.187 268 L HA 0.218 4.558 4.340 -0.000 0.000 0.197 268 L C 0.286 177.076 176.870 -0.133 0.000 1.090 268 L CA 1.308 56.059 54.840 -0.148 0.000 0.781 268 L CB 0.210 42.200 42.059 -0.116 0.000 0.956 268 L HN 0.439 nan 8.230 nan 0.000 0.463 269 L N 0.000 121.158 121.223 -0.108 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 269 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502