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 3feq_1_P DATA FIRST_RESID 2 DATA SEQUENCE TITVLQGGNV LDLERGVLLE HHHVVIDGER IVEVTDRPVD LPNAQAIDVR DATA SEQUENCE GKTVMPGFID CHVHVLASNA NLGVNATQPN ILAAIRSLPI LDAMLSRGFT DATA SEQUENCE SVRDAGGADW SLMQAVETGL VSGPRIFPSG KALSQTGGHG DFRPRXXXLE DATA SEQUENCE PCSCCFRTGA IARVVDGVEG VRLAVREEIQ KGATQIKIMA SGGVASPTDP DATA SEQUENCE IANTQYSEDE IRAIVDEAEA ANTYVMAHAY TGRAIARAVR CGVRTIEHGN DATA SEQUENCE LVDEAAAKLM HEHGAFVVPT LVTYDALAKH GAEFGMPPES VAKVASVQQK DATA SEQUENCE GRESLEIYAN AGVKMGFGSD LLGEMHAFQS GEFRIRAEVL GNLEALRSAT DATA SEQUENCE TVAAEIVNMQ GQLGVIAVGA IADLVVLDGN PLEDIGVVAD EGARVEYVLQ DATA SEQUENCE RGTLVKRQ 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 0.000 174.693 174.700 -0.011 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 3 I N -0.090 120.472 120.570 -0.013 0.000 2.775 3 I HA 0.662 4.832 4.170 0.000 0.000 0.295 3 I C -1.761 174.346 176.117 -0.016 0.000 1.287 3 I CA -0.157 61.136 61.300 -0.013 0.000 1.029 3 I CB 2.273 40.267 38.000 -0.010 0.000 1.282 3 I HN 0.980 nan 8.210 nan 0.000 0.426 4 T N 5.721 120.264 114.554 -0.018 0.000 2.900 4 T HA 0.641 4.992 4.350 0.000 0.000 0.295 4 T C -1.360 173.328 174.700 -0.020 0.000 1.044 4 T CA -0.509 61.575 62.100 -0.026 0.000 0.995 4 T CB 2.126 70.972 68.868 -0.038 0.000 1.072 4 T HN 0.305 nan 8.240 nan 0.000 0.473 5 V N 3.944 123.846 119.914 -0.021 0.000 2.443 5 V HA 0.363 4.484 4.120 0.000 0.000 0.293 5 V C -0.875 175.203 176.094 -0.027 0.000 1.021 5 V CA -0.982 61.318 62.300 -0.000 0.000 0.848 5 V CB 1.578 33.423 31.823 0.037 0.000 0.998 5 V HN 0.647 nan 8.190 nan 0.000 0.424 6 L N 5.960 127.159 121.223 -0.042 0.000 2.315 6 L HA 0.395 4.735 4.340 0.000 0.000 0.283 6 L C 0.462 177.286 176.870 -0.077 0.000 1.089 6 L CA 0.369 55.158 54.840 -0.084 0.000 0.833 6 L CB 0.644 42.647 42.059 -0.093 0.000 1.170 6 L HN 0.811 nan 8.230 nan 0.000 0.442 7 Q N 1.201 120.931 119.800 -0.117 0.000 2.282 7 Q HA 0.620 4.960 4.340 0.000 0.000 0.260 7 Q C 0.643 176.425 176.000 -0.365 0.000 0.964 7 Q CA -0.438 55.214 55.803 -0.252 0.000 0.880 7 Q CB 1.690 30.394 28.738 -0.056 0.000 1.286 7 Q HN 0.782 nan 8.270 nan 0.000 0.445 8 G N 1.799 110.195 108.800 -0.673 0.000 2.160 8 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 8 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 8 G C 0.352 175.079 174.900 -0.289 0.000 1.008 8 G CA -0.120 44.755 45.100 -0.375 0.000 0.724 8 G HN 1.001 nan 8.290 nan 0.000 0.514 9 G N -0.657 108.009 108.800 -0.225 0.000 2.572 9 G HA2 0.484 4.444 3.960 0.000 0.000 0.261 9 G HA3 0.484 4.444 3.960 0.000 0.000 0.261 9 G C -0.027 174.792 174.900 -0.135 0.000 1.197 9 G CA -0.368 44.639 45.100 -0.156 0.000 0.870 9 G HN 0.515 nan 8.290 nan 0.000 0.548 10 N N -0.107 118.522 118.700 -0.118 0.000 2.558 10 N HA 0.321 5.062 4.740 0.000 0.000 0.233 10 N C -0.570 174.900 175.510 -0.067 0.000 1.038 10 N CA -0.559 52.440 53.050 -0.085 0.000 0.934 10 N CB 2.136 40.571 38.487 -0.086 0.000 1.175 10 N HN 0.183 nan 8.380 nan 0.000 0.512 11 V N 3.280 123.154 119.914 -0.067 0.000 2.439 11 V HA 0.012 4.133 4.120 0.000 0.000 0.271 11 V C 0.621 176.665 176.094 -0.082 0.000 1.040 11 V CA -0.369 61.891 62.300 -0.068 0.000 1.002 11 V CB 0.450 32.236 31.823 -0.062 0.000 1.000 11 V HN 0.643 nan 8.190 nan 0.000 0.477 12 L N 5.498 126.688 121.223 -0.055 0.000 2.418 12 L HA 0.245 4.585 4.340 0.000 0.000 0.274 12 L C 0.365 177.210 176.870 -0.042 0.000 1.135 12 L CA 0.244 55.056 54.840 -0.046 0.000 0.870 12 L CB 0.485 42.526 42.059 -0.029 0.000 1.154 12 L HN 0.691 nan 8.230 nan 0.000 0.462 13 D N 4.789 125.160 120.400 -0.048 0.000 2.303 13 D HA 0.172 4.813 4.640 0.000 0.000 0.236 13 D C 0.513 176.803 176.300 -0.018 0.000 1.068 13 D CA -0.405 53.574 54.000 -0.035 0.000 0.830 13 D CB 1.818 42.588 40.800 -0.050 0.000 1.109 13 D HN 0.512 nan 8.370 nan 0.000 0.496 14 L N 3.160 124.381 121.223 -0.004 0.000 2.416 14 L HA 0.003 4.344 4.340 0.000 0.000 0.216 14 L C 2.339 179.217 176.870 0.013 0.000 1.098 14 L CA 0.224 55.069 54.840 0.007 0.000 0.840 14 L CB 0.133 42.203 42.059 0.018 0.000 0.981 14 L HN 0.482 nan 8.230 nan 0.000 0.462 15 E N 0.241 120.447 120.200 0.011 0.000 2.299 15 E HA -0.143 4.207 4.350 0.000 0.000 0.193 15 E C 1.815 178.420 176.600 0.009 0.000 0.998 15 E CA 0.694 57.102 56.400 0.014 0.000 0.851 15 E CB 0.021 29.730 29.700 0.014 0.000 0.795 15 E HN 0.420 nan 8.360 nan 0.000 0.492 16 R N 0.141 120.642 120.500 0.002 0.000 2.206 16 R HA 0.159 4.499 4.340 0.000 0.000 0.198 16 R C 0.968 177.267 176.300 -0.001 0.000 0.986 16 R CA 0.676 56.776 56.100 -0.000 0.000 1.029 16 R CB 0.389 30.685 30.300 -0.006 0.000 0.966 16 R HN 0.293 nan 8.270 nan 0.000 0.487 17 G N 1.084 109.883 108.800 -0.003 0.000 2.248 17 G HA2 -0.201 3.759 3.960 0.000 0.000 0.263 17 G HA3 -0.201 3.759 3.960 0.000 0.000 0.263 17 G C -0.262 174.633 174.900 -0.009 0.000 1.082 17 G CA 0.189 45.288 45.100 -0.002 0.000 0.863 17 G HN 0.238 nan 8.290 nan 0.000 0.495 18 V N -2.705 117.197 119.914 -0.019 0.000 2.971 18 V HA 0.767 4.887 4.120 0.000 0.000 0.309 18 V C 0.700 176.768 176.094 -0.043 0.000 1.130 18 V CA -1.717 60.567 62.300 -0.026 0.000 0.964 18 V CB 1.978 33.787 31.823 -0.024 0.000 1.029 18 V HN 0.318 nan 8.190 nan 0.000 0.427 19 L N 3.028 124.226 121.223 -0.041 0.000 2.461 19 L HA 0.385 4.725 4.340 0.000 0.000 0.272 19 L C -0.457 176.362 176.870 -0.086 0.000 1.197 19 L CA -0.149 54.656 54.840 -0.058 0.000 0.836 19 L CB 0.705 42.739 42.059 -0.041 0.000 1.105 19 L HN 0.548 nan 8.230 nan 0.000 0.477 20 L N 3.736 124.869 121.223 -0.149 0.000 2.337 20 L HA 0.281 4.621 4.340 0.000 0.000 0.269 20 L C 0.069 176.896 176.870 -0.073 0.000 1.018 20 L CA -0.711 53.970 54.840 -0.266 0.000 0.876 20 L CB 1.101 42.715 42.059 -0.741 0.000 1.236 20 L HN 0.612 nan 8.230 nan 0.000 0.436 21 E N 3.096 123.356 120.200 0.101 0.000 2.383 21 E HA 0.047 4.398 4.350 0.000 0.000 0.264 21 E C 0.005 176.795 176.600 0.317 0.000 1.050 21 E CA -0.476 56.005 56.400 0.135 0.000 0.896 21 E CB 0.447 30.235 29.700 0.147 0.000 0.982 21 E HN 0.531 nan 8.360 nan 0.000 0.424 22 H N 0.375 119.509 119.070 0.107 0.000 2.741 22 H HA -0.162 4.394 4.556 0.000 0.000 0.305 22 H C -0.747 174.617 175.328 0.060 0.000 1.169 22 H CA 1.013 57.084 56.048 0.037 0.000 1.144 22 H CB -1.902 27.875 29.762 0.025 0.000 1.397 22 H HN 0.512 nan 8.280 nan 0.000 0.409 23 H N 0.427 119.515 119.070 0.030 0.000 2.517 23 H HA 0.266 4.823 4.556 0.000 0.000 0.317 23 H C 0.831 176.164 175.328 0.008 0.000 1.080 23 H CA -0.251 55.841 56.048 0.074 0.000 1.301 23 H CB 0.654 30.445 29.762 0.048 0.000 1.425 23 H HN 0.303 nan 8.280 nan 0.000 0.471 24 H N 1.413 120.519 119.070 0.060 0.000 2.551 24 H HA 0.317 4.874 4.556 0.000 0.000 0.358 24 H C -0.261 175.091 175.328 0.039 0.000 1.151 24 H CA -0.460 55.606 56.048 0.029 0.000 1.374 24 H CB 2.083 31.845 29.762 -0.000 0.000 1.473 24 H HN 0.295 nan 8.280 nan 0.000 0.574 25 V N 3.104 123.088 119.914 0.116 0.000 2.588 25 V HA 0.322 4.442 4.120 0.000 0.000 0.304 25 V C -1.007 175.116 176.094 0.047 0.000 1.042 25 V CA -0.590 61.752 62.300 0.070 0.000 0.877 25 V CB 1.593 33.436 31.823 0.033 0.000 0.996 25 V HN 0.442 nan 8.190 nan 0.000 0.425 26 V N 7.891 127.827 119.914 0.037 0.000 2.357 26 V HA 0.537 4.658 4.120 0.000 0.000 0.284 26 V C -0.239 175.859 176.094 0.006 0.000 1.018 26 V CA -0.593 61.719 62.300 0.020 0.000 0.841 26 V CB 1.386 33.219 31.823 0.016 0.000 0.991 26 V HN 0.713 nan 8.190 nan 0.000 0.437 27 I N 3.697 124.265 120.570 -0.003 0.000 2.336 27 I HA 0.463 4.634 4.170 0.000 0.000 0.292 27 I C -0.297 175.815 176.117 -0.008 0.000 0.991 27 I CA -0.314 60.981 61.300 -0.008 0.000 1.227 27 I CB 1.369 39.358 38.000 -0.018 0.000 1.366 27 I HN 0.627 nan 8.210 nan 0.000 0.466 28 D N 4.093 124.490 120.400 -0.006 0.000 2.492 28 D HA 0.581 5.222 4.640 0.000 0.000 0.248 28 D C 0.705 177.001 176.300 -0.006 0.000 1.101 28 D CA 0.568 54.564 54.000 -0.006 0.000 0.840 28 D CB 1.699 42.496 40.800 -0.004 0.000 1.209 28 D HN 0.822 nan 8.370 nan 0.000 0.524 29 G N 4.041 112.836 108.800 -0.008 0.000 2.602 29 G HA2 -0.349 3.611 3.960 0.000 0.000 0.310 29 G HA3 -0.349 3.611 3.960 0.000 0.000 0.310 29 G C 0.731 175.625 174.900 -0.010 0.000 1.183 29 G CA 0.578 45.673 45.100 -0.008 0.000 0.979 29 G HN 0.594 nan 8.290 nan 0.000 0.545 30 E N 1.086 121.282 120.200 -0.007 0.000 2.481 30 E HA 0.183 4.533 4.350 0.000 0.000 0.198 30 E C 1.004 177.602 176.600 -0.004 0.000 1.027 30 E CA -0.082 56.314 56.400 -0.007 0.000 0.900 30 E CB 0.497 30.194 29.700 -0.006 0.000 0.993 30 E HN 0.350 nan 8.360 nan 0.000 0.482 31 R N 0.903 121.402 120.500 -0.002 0.000 2.711 31 R HA 0.473 4.813 4.340 0.000 0.000 0.284 31 R C -0.306 175.995 176.300 0.001 0.000 0.968 31 R CA -0.781 55.320 56.100 0.002 0.000 0.924 31 R CB 2.019 32.322 30.300 0.005 0.000 1.162 31 R HN -0.038 nan 8.270 nan 0.000 0.465 32 I N 2.581 123.153 120.570 0.003 0.000 2.396 32 I HA 0.011 4.181 4.170 0.000 0.000 0.289 32 I C 1.175 177.298 176.117 0.009 0.000 1.056 32 I CA -0.100 61.203 61.300 0.005 0.000 1.365 32 I CB 1.262 39.266 38.000 0.007 0.000 1.407 32 I HN 0.430 nan 8.210 nan 0.000 0.509 33 V N 4.391 124.310 119.914 0.009 0.000 3.085 33 V HA 0.169 4.290 4.120 0.000 0.000 0.245 33 V C 0.625 176.727 176.094 0.013 0.000 1.114 33 V CA 0.672 62.977 62.300 0.009 0.000 1.108 33 V CB -0.210 31.616 31.823 0.005 0.000 0.798 33 V HN 0.719 nan 8.190 nan 0.000 0.471 34 E N -0.319 119.892 120.200 0.019 0.000 2.321 34 E HA 0.539 4.890 4.350 0.000 0.000 0.278 34 E C -1.907 174.720 176.600 0.046 0.000 0.902 34 E CA -0.300 56.116 56.400 0.027 0.000 0.758 34 E CB 3.148 32.858 29.700 0.017 0.000 1.213 34 E HN 0.036 nan 8.360 nan 0.000 0.426 35 V N 2.488 122.439 119.914 0.062 0.000 2.378 35 V HA 0.598 4.718 4.120 0.000 0.000 0.288 35 V C -0.169 176.013 176.094 0.146 0.000 1.016 35 V CA -0.436 61.927 62.300 0.104 0.000 0.840 35 V CB 1.473 33.351 31.823 0.092 0.000 0.994 35 V HN 0.693 nan 8.190 nan 0.000 0.431 36 T N 1.774 116.421 114.554 0.155 0.000 2.840 36 T HA 0.380 4.730 4.350 0.000 0.000 0.317 36 T C -0.808 173.845 174.700 -0.078 0.000 1.401 36 T CA -0.335 61.802 62.100 0.061 0.000 1.028 36 T CB 2.000 70.868 68.868 -0.000 0.000 1.317 36 T HN 0.805 nan 8.240 nan 0.000 0.495 37 D N 1.216 121.413 120.400 -0.338 0.000 2.424 37 D HA 0.172 4.812 4.640 0.000 0.000 0.220 37 D C 0.476 176.692 176.300 -0.140 0.000 1.150 37 D CA -0.512 53.289 54.000 -0.331 0.000 0.831 37 D CB 0.113 40.507 40.800 -0.677 0.000 0.981 37 D HN 0.079 nan 8.370 nan 0.000 0.500 38 R N 2.204 122.614 120.500 -0.150 0.000 2.698 38 R HA 0.177 4.517 4.340 0.000 0.000 0.266 38 R C -2.133 173.990 176.300 -0.295 0.000 1.026 38 R CA -1.795 54.203 56.100 -0.170 0.000 1.102 38 R CB -0.653 29.556 30.300 -0.151 0.000 0.978 38 R HN 0.164 nan 8.270 nan 0.000 0.436 39 P HA -0.030 nan 4.420 nan 0.000 0.261 39 P C -0.197 176.945 177.300 -0.263 0.000 1.203 39 P CA 0.193 63.152 63.100 -0.235 0.000 0.767 39 P CB 0.597 32.232 31.700 -0.109 0.000 0.785 40 V N 3.475 123.166 119.914 -0.371 0.000 2.612 40 V HA 0.168 4.288 4.120 0.000 0.000 0.301 40 V C 0.330 176.345 176.094 -0.131 0.000 1.046 40 V CA -0.380 61.767 62.300 -0.256 0.000 0.946 40 V CB 1.635 33.276 31.823 -0.304 0.000 1.003 40 V HN 0.366 nan 8.190 nan 0.000 0.459 41 D N 4.383 124.731 120.400 -0.087 0.000 2.631 41 D HA 0.251 4.891 4.640 0.000 0.000 0.227 41 D C -0.082 176.196 176.300 -0.037 0.000 1.146 41 D CA -0.216 53.751 54.000 -0.055 0.000 1.009 41 D CB -0.273 40.500 40.800 -0.046 0.000 1.057 41 D HN 0.457 nan 8.370 nan 0.000 0.509 42 L N 0.943 122.147 121.223 -0.031 0.000 2.268 42 L HA 0.576 4.916 4.340 0.000 0.000 0.289 42 L C -1.654 175.207 176.870 -0.014 0.000 1.064 42 L CA -1.083 53.746 54.840 -0.018 0.000 0.824 42 L CB 0.763 42.818 42.059 -0.008 0.000 1.202 42 L HN -0.014 nan 8.230 nan 0.000 0.433 43 P HA 0.117 nan 4.420 nan 0.000 0.211 43 P C 0.265 177.559 177.300 -0.009 0.000 1.183 43 P CA 0.695 63.788 63.100 -0.011 0.000 0.901 43 P CB 0.273 31.967 31.700 -0.011 0.000 0.762 44 N N -0.767 117.927 118.700 -0.010 0.000 2.328 44 N HA 0.399 5.139 4.740 0.000 0.000 0.247 44 N C -0.612 174.892 175.510 -0.010 0.000 1.165 44 N CA -0.213 52.831 53.050 -0.009 0.000 0.873 44 N CB 0.303 38.785 38.487 -0.009 0.000 1.125 44 N HN 0.153 nan 8.380 nan 0.000 0.513 45 A N 0.331 123.144 122.820 -0.010 0.000 2.331 45 A HA 0.313 4.633 4.320 0.000 0.000 0.283 45 A C 0.174 177.749 177.584 -0.015 0.000 1.142 45 A CA -0.347 51.683 52.037 -0.012 0.000 0.812 45 A CB 0.423 19.418 19.000 -0.009 0.000 1.074 45 A HN 0.217 nan 8.150 nan 0.000 0.497 46 Q N 1.440 121.228 119.800 -0.021 0.000 2.337 46 Q HA 0.363 4.703 4.340 0.000 0.000 0.255 46 Q C 0.293 176.271 176.000 -0.037 0.000 1.205 46 Q CA 0.544 56.330 55.803 -0.029 0.000 0.902 46 Q CB 0.149 28.865 28.738 -0.036 0.000 1.433 46 Q HN 0.781 nan 8.270 nan 0.000 0.471 47 A N 4.471 127.273 122.820 -0.029 0.000 2.451 47 A HA 0.362 4.682 4.320 0.000 0.000 0.266 47 A C -0.397 177.148 177.584 -0.065 0.000 1.119 47 A CA -0.197 51.821 52.037 -0.032 0.000 0.786 47 A CB 0.031 19.025 19.000 -0.010 0.000 1.061 47 A HN 0.759 nan 8.150 nan 0.000 0.503 48 I N 2.337 122.842 120.570 -0.107 0.000 2.362 48 I HA 0.180 4.350 4.170 0.000 0.000 0.289 48 I C -0.449 175.572 176.117 -0.160 0.000 0.994 48 I CA -0.409 60.781 61.300 -0.184 0.000 1.158 48 I CB 1.895 39.691 38.000 -0.340 0.000 1.315 48 I HN 0.648 nan 8.210 nan 0.000 0.451 49 D N 5.670 126.004 120.400 -0.110 0.000 2.325 49 D HA 0.284 4.925 4.640 0.000 0.000 0.251 49 D C -0.130 176.134 176.300 -0.059 0.000 1.196 49 D CA 0.009 53.969 54.000 -0.066 0.000 0.866 49 D CB 0.981 41.768 40.800 -0.021 0.000 1.101 49 D HN 0.231 nan 8.370 nan 0.000 0.476 50 V N 5.185 125.050 119.914 -0.082 0.000 2.843 50 V HA 0.158 4.278 4.120 0.000 0.000 0.366 50 V C 0.432 176.477 176.094 -0.082 0.000 1.283 50 V CA -0.820 61.443 62.300 -0.062 0.000 1.303 50 V CB -0.618 31.153 31.823 -0.086 0.000 1.418 50 V HN 0.516 nan 8.190 nan 0.000 0.598 51 R N 1.847 122.309 120.500 -0.063 0.000 2.489 51 R HA 0.262 4.602 4.340 0.000 0.000 0.287 51 R C 0.915 177.167 176.300 -0.080 0.000 1.053 51 R CA 1.016 57.069 56.100 -0.079 0.000 1.036 51 R CB 0.049 30.341 30.300 -0.014 0.000 0.966 51 R HN 0.807 nan 8.270 nan 0.000 0.432 52 G N 2.528 111.239 108.800 -0.147 0.000 2.187 52 G HA2 -0.344 3.617 3.960 0.000 0.000 0.261 52 G HA3 -0.344 3.617 3.960 0.000 0.000 0.261 52 G C -0.361 174.497 174.900 -0.070 0.000 1.000 52 G CA 1.026 46.063 45.100 -0.104 0.000 0.718 52 G HN 0.662 nan 8.290 nan 0.000 0.519 53 K N 0.086 120.443 120.400 -0.072 0.000 2.316 53 K HA 0.541 4.861 4.320 0.000 0.000 0.251 53 K C 0.009 176.577 176.600 -0.053 0.000 0.934 53 K CA -0.572 55.690 56.287 -0.042 0.000 0.802 53 K CB 1.410 33.906 32.500 -0.006 0.000 1.171 53 K HN 0.051 nan 8.250 nan 0.000 0.426 54 T N 1.507 116.037 114.554 -0.040 0.000 2.814 54 T HA 0.096 4.446 4.350 0.000 0.000 0.297 54 T C -0.482 174.197 174.700 -0.036 0.000 0.956 54 T CA -0.446 61.628 62.100 -0.042 0.000 1.123 54 T CB 0.647 69.493 68.868 -0.036 0.000 0.902 54 T HN 0.291 nan 8.240 nan 0.000 0.528 55 V N 7.163 127.051 119.914 -0.043 0.000 2.347 55 V HA 0.765 4.885 4.120 0.000 0.000 0.280 55 V C -0.444 175.625 176.094 -0.041 0.000 1.021 55 V CA -0.817 61.457 62.300 -0.042 0.000 0.847 55 V CB 0.509 32.304 31.823 -0.046 0.000 0.990 55 V HN 0.947 nan 8.190 nan 0.000 0.444 56 M N 6.240 125.813 119.600 -0.044 0.000 2.691 56 M HA 0.831 5.311 4.480 0.000 0.000 0.293 56 M C -2.961 173.307 176.300 -0.053 0.000 1.259 56 M CA -2.271 53.012 55.300 -0.027 0.000 0.827 56 M CB 2.091 34.698 32.600 0.012 0.000 1.753 56 M HN 0.261 nan 8.290 nan 0.000 0.465 57 P HA 0.196 nan 4.420 nan 0.000 0.268 57 P C -0.033 177.201 177.300 -0.109 0.000 1.205 57 P CA 0.134 63.210 63.100 -0.040 0.000 0.771 57 P CB 0.294 32.000 31.700 0.010 0.000 0.858 58 G N 2.228 110.918 108.800 -0.184 0.000 2.491 58 G HA2 0.253 4.213 3.960 0.000 0.000 0.238 58 G HA3 0.253 4.213 3.960 0.000 0.000 0.238 58 G C -0.624 174.160 174.900 -0.193 0.000 1.277 58 G CA -0.277 44.603 45.100 -0.368 0.000 0.851 58 G HN 0.226 nan 8.290 nan 0.000 0.573 59 F N 0.082 119.909 119.950 -0.205 0.000 2.389 59 F HA 0.476 5.003 4.527 0.000 0.000 0.337 59 F C 0.803 176.604 175.800 0.001 0.000 1.112 59 F CA -1.250 56.603 58.000 -0.245 0.000 1.192 59 F CB 0.891 39.442 39.000 -0.749 0.000 1.185 59 F HN 0.138 nan 8.300 nan 0.000 0.552 60 I N 2.252 123.003 120.570 0.301 0.000 2.389 60 I HA 0.211 4.381 4.170 0.000 0.000 0.288 60 I C -0.722 175.623 176.117 0.380 0.000 0.999 60 I CA -0.666 60.823 61.300 0.316 0.000 1.129 60 I CB 1.572 39.677 38.000 0.175 0.000 1.288 60 I HN 0.414 nan 8.210 nan 0.000 0.444 61 D N 5.391 126.050 120.400 0.432 0.000 2.280 61 D HA 0.246 4.887 4.640 0.000 0.000 0.236 61 D C 0.188 176.615 176.300 0.212 0.000 1.082 61 D CA -0.398 53.826 54.000 0.373 0.000 0.834 61 D CB 1.755 42.638 40.800 0.138 0.000 1.100 61 D HN 0.562 nan 8.370 nan 0.000 0.486 62 C N 2.690 122.101 119.300 0.186 0.000 2.697 62 C HA 0.171 4.631 4.460 0.000 0.000 0.267 62 C C 0.777 175.808 174.990 0.069 0.000 1.278 62 C CA -0.202 58.867 59.018 0.086 0.000 1.708 62 C CB -1.703 26.063 27.740 0.043 0.000 1.860 62 C HN 0.600 nan 8.230 nan 0.000 0.589 63 H N 0.129 119.175 119.070 -0.041 0.000 2.941 63 H HA 0.469 5.025 4.556 0.000 0.000 0.291 63 H C -0.817 174.435 175.328 -0.127 0.000 1.361 63 H CA -0.175 55.806 56.048 -0.111 0.000 1.606 63 H CB 0.457 30.137 29.762 -0.137 0.000 1.848 63 H HN 0.107 nan 8.280 nan 0.000 0.601 64 V N 0.740 120.582 119.914 -0.120 0.000 3.074 64 V HA 0.554 4.674 4.120 0.000 0.000 0.314 64 V C -0.447 175.462 176.094 -0.308 0.000 1.117 64 V CA -0.851 61.406 62.300 -0.072 0.000 1.014 64 V CB 2.436 34.263 31.823 0.006 0.000 1.057 64 V HN 0.697 nan 8.190 nan 0.000 0.438 65 H N 1.509 120.656 119.070 0.128 0.000 2.675 65 H HA 0.376 4.932 4.556 0.000 0.000 0.258 65 H C 0.707 176.130 175.328 0.158 0.000 1.271 65 H CA -0.283 55.829 56.048 0.107 0.000 1.462 65 H CB 1.795 31.617 29.762 0.100 0.000 1.467 65 H HN 0.534 nan 8.280 nan 0.000 0.501 66 V N 2.338 122.339 119.914 0.144 0.000 2.453 66 V HA -0.269 3.851 4.120 0.000 0.000 0.252 66 V C 2.117 178.227 176.094 0.027 0.000 1.068 66 V CA 1.707 64.035 62.300 0.046 0.000 1.070 66 V CB -0.219 31.600 31.823 -0.007 0.000 0.664 66 V HN 0.539 nan 8.190 nan 0.000 0.461 67 L N -0.080 121.187 121.223 0.075 0.000 2.592 67 L HA 0.290 4.630 4.340 0.000 0.000 0.227 67 L C 1.511 178.417 176.870 0.061 0.000 1.127 67 L CA 0.245 55.111 54.840 0.044 0.000 0.884 67 L CB -0.247 41.835 42.059 0.038 0.000 1.065 67 L HN 0.224 nan 8.230 nan 0.000 0.457 68 A N 0.089 122.992 122.820 0.137 0.000 2.981 68 A HA 0.167 4.487 4.320 0.000 0.000 0.280 68 A C 1.514 179.180 177.584 0.137 0.000 1.743 68 A CA 0.354 52.459 52.037 0.112 0.000 1.430 68 A CB -0.419 18.656 19.000 0.125 0.000 1.085 68 A HN 0.384 nan 8.150 nan 0.000 0.597 69 S N 0.832 116.558 115.700 0.043 0.000 2.562 69 S HA 0.041 4.512 4.470 0.000 0.000 0.221 69 S C 0.419 175.011 174.600 -0.014 0.000 0.975 69 S CA 0.242 58.449 58.200 0.011 0.000 0.918 69 S CB -0.584 62.599 63.200 -0.027 0.000 0.772 69 S HN 0.943 nan 8.310 nan 0.000 0.531 70 N N -1.541 117.144 118.700 -0.024 0.000 2.610 70 N HA 0.645 5.385 4.740 0.000 0.000 0.264 70 N C 0.291 175.772 175.510 -0.048 0.000 1.348 70 N CA -0.386 52.636 53.050 -0.046 0.000 0.819 70 N CB 0.838 39.293 38.487 -0.052 0.000 1.521 70 N HN -0.075 nan 8.380 nan 0.000 0.497 71 A N 0.303 123.106 122.820 -0.029 0.000 2.066 71 A HA -0.013 4.308 4.320 0.000 0.000 0.218 71 A C 0.777 178.342 177.584 -0.033 0.000 1.157 71 A CA 0.687 52.722 52.037 -0.004 0.000 0.670 71 A CB -0.681 18.365 19.000 0.077 0.000 0.804 71 A HN 0.694 nan 8.150 nan 0.000 0.453 72 N N 1.023 119.692 118.700 -0.053 0.000 2.439 72 N HA 0.265 5.006 4.740 0.000 0.000 0.243 72 N C 0.609 175.987 175.510 -0.219 0.000 1.088 72 N CA -0.074 52.914 53.050 -0.104 0.000 0.940 72 N CB 0.500 38.946 38.487 -0.068 0.000 1.180 72 N HN 0.335 nan 8.380 nan 0.000 0.505 73 L N 2.078 123.085 121.223 -0.361 0.000 2.275 73 L HA 0.002 4.342 4.340 0.000 0.000 0.215 73 L C 2.246 178.565 176.870 -0.919 0.000 1.119 73 L CA 0.925 55.388 54.840 -0.628 0.000 0.790 73 L CB -0.253 41.347 42.059 -0.766 0.000 0.919 73 L HN 0.527 nan 8.230 nan 0.000 0.443 74 G N -0.464 107.834 108.800 -0.837 0.000 2.433 74 G HA2 -0.224 3.737 3.960 0.000 0.000 0.216 74 G HA3 -0.224 3.737 3.960 0.000 0.000 0.216 74 G C 1.575 176.326 174.900 -0.249 0.000 1.186 74 G CA 0.836 45.634 45.100 -0.503 0.000 0.779 74 G HN 0.185 nan 8.290 nan 0.000 0.543 75 V N 0.777 120.578 119.914 -0.188 0.000 3.041 75 V HA -0.037 4.083 4.120 0.000 0.000 0.260 75 V C 2.382 178.410 176.094 -0.110 0.000 1.105 75 V CA 1.777 64.012 62.300 -0.109 0.000 1.125 75 V CB -0.320 31.461 31.823 -0.070 0.000 0.730 75 V HN 0.457 nan 8.190 nan 0.000 0.479 76 N N 0.221 118.825 118.700 -0.160 0.000 2.244 76 N HA -0.086 4.654 4.740 0.000 0.000 0.183 76 N C 1.735 177.186 175.510 -0.099 0.000 1.016 76 N CA 1.398 54.373 53.050 -0.125 0.000 0.866 76 N CB -0.196 38.197 38.487 -0.156 0.000 0.980 76 N HN 0.479 nan 8.380 nan 0.000 0.430 77 A N -0.768 121.974 122.820 -0.130 0.000 2.016 77 A HA -0.044 4.277 4.320 0.000 0.000 0.217 77 A C 2.038 179.613 177.584 -0.016 0.000 1.162 77 A CA 1.632 53.636 52.037 -0.056 0.000 0.662 77 A CB -0.763 18.214 19.000 -0.039 0.000 0.812 77 A HN 0.495 nan 8.150 nan 0.000 0.450 78 T N -1.248 113.288 114.554 -0.031 0.000 3.107 78 T HA 0.129 4.479 4.350 0.000 0.000 0.249 78 T C 0.806 175.500 174.700 -0.011 0.000 1.096 78 T CA 0.182 62.276 62.100 -0.010 0.000 1.012 78 T CB -0.473 68.389 68.868 -0.010 0.000 0.977 78 T HN 0.674 nan 8.240 nan 0.000 0.527 79 Q N 1.582 121.371 119.800 -0.019 0.000 2.373 79 Q HA 0.357 4.697 4.340 0.000 0.000 0.255 79 Q C -2.719 173.279 176.000 -0.004 0.000 0.980 79 Q CA -1.994 53.800 55.803 -0.015 0.000 0.882 79 Q CB 0.029 28.754 28.738 -0.022 0.000 1.249 79 Q HN 0.090 nan 8.270 nan 0.000 0.438 80 P HA -0.015 nan 4.420 nan 0.000 0.267 80 P C -0.162 177.141 177.300 0.005 0.000 1.200 80 P CA -0.187 62.915 63.100 0.002 0.000 0.772 80 P CB 0.552 32.251 31.700 -0.001 0.000 0.855 81 N N 2.255 120.962 118.700 0.012 0.000 2.043 81 N HA -0.162 4.578 4.740 0.000 0.000 0.193 81 N C 1.551 177.066 175.510 0.009 0.000 1.037 81 N CA 1.089 54.149 53.050 0.017 0.000 0.851 81 N CB -0.953 37.549 38.487 0.025 0.000 1.027 81 N HN 0.455 nan 8.380 nan 0.000 0.422 82 I N 0.761 121.335 120.570 0.006 0.000 2.361 82 I HA -0.152 4.019 4.170 0.000 0.000 0.251 82 I C 1.690 177.803 176.117 -0.006 0.000 1.133 82 I CA 1.136 62.437 61.300 0.001 0.000 1.413 82 I CB -0.579 37.421 38.000 0.000 0.000 1.073 82 I HN 0.099 nan 8.210 nan 0.000 0.424 83 L N 1.153 122.372 121.223 -0.007 0.000 2.093 83 L HA -0.129 4.211 4.340 0.000 0.000 0.208 83 L C 2.929 179.790 176.870 -0.015 0.000 1.085 83 L CA 1.289 56.121 54.840 -0.013 0.000 0.755 83 L CB -0.625 41.427 42.059 -0.013 0.000 0.904 83 L HN 0.309 nan 8.230 nan 0.000 0.435 84 A N -0.143 122.671 122.820 -0.011 0.000 1.908 84 A HA -0.210 4.110 4.320 0.000 0.000 0.218 84 A C 2.455 180.031 177.584 -0.014 0.000 1.181 84 A CA 1.840 53.870 52.037 -0.011 0.000 0.627 84 A CB -0.651 18.347 19.000 -0.002 0.000 0.818 84 A HN 0.437 nan 8.150 nan 0.000 0.445 85 A N -0.301 122.513 122.820 -0.011 0.000 1.897 85 A HA 0.036 4.356 4.320 0.000 0.000 0.215 85 A C 1.979 179.548 177.584 -0.026 0.000 1.181 85 A CA 1.411 53.438 52.037 -0.016 0.000 0.620 85 A CB -0.425 18.570 19.000 -0.010 0.000 0.821 85 A HN 0.377 nan 8.150 nan 0.000 0.443 86 I N 0.081 120.637 120.570 -0.024 0.000 2.163 86 I HA -0.201 3.969 4.170 0.000 0.000 0.243 86 I C 2.444 178.538 176.117 -0.039 0.000 1.085 86 I CA 1.463 62.745 61.300 -0.030 0.000 1.347 86 I CB -1.293 36.692 38.000 -0.025 0.000 1.044 86 I HN 0.337 nan 8.210 nan 0.000 0.408 87 R N 0.574 121.051 120.500 -0.039 0.000 2.237 87 R HA -0.104 4.236 4.340 0.000 0.000 0.219 87 R C 2.353 178.612 176.300 -0.068 0.000 1.080 87 R CA 1.382 57.452 56.100 -0.050 0.000 0.995 87 R CB -0.190 30.084 30.300 -0.044 0.000 0.875 87 R HN 0.515 nan 8.270 nan 0.000 0.462 88 S N 0.380 116.042 115.700 -0.063 0.000 2.461 88 S HA -0.014 4.456 4.470 0.000 0.000 0.228 88 S C 2.001 176.546 174.600 -0.092 0.000 1.005 88 S CA 0.394 58.545 58.200 -0.082 0.000 0.942 88 S CB -0.179 62.987 63.200 -0.057 0.000 0.776 88 S HN 0.213 nan 8.310 nan 0.000 0.514 89 L N 1.400 122.580 121.223 -0.071 0.000 2.017 89 L HA -0.005 4.335 4.340 0.000 0.000 0.208 89 L C -0.490 176.338 176.870 -0.070 0.000 1.073 89 L CA 1.414 56.215 54.840 -0.065 0.000 0.745 89 L CB -2.009 40.019 42.059 -0.051 0.000 0.894 89 L HN 0.292 nan 8.230 nan 0.000 0.432 90 P HA -0.159 nan 4.420 nan 0.000 0.215 90 P C 1.856 179.092 177.300 -0.107 0.000 1.153 90 P CA 1.432 64.485 63.100 -0.079 0.000 0.853 90 P CB 0.045 31.698 31.700 -0.078 0.000 0.788 91 I N -1.420 119.053 120.570 -0.162 0.000 2.208 91 I HA -0.244 3.926 4.170 0.000 0.000 0.245 91 I C 2.305 178.315 176.117 -0.178 0.000 1.097 91 I CA 1.394 62.534 61.300 -0.266 0.000 1.363 91 I CB -0.604 37.127 38.000 -0.449 0.000 1.051 91 I HN -0.103 nan 8.210 nan 0.000 0.413 92 L N 0.001 121.151 121.223 -0.120 0.000 2.056 92 L HA -0.229 4.111 4.340 0.000 0.000 0.207 92 L C 2.186 179.036 176.870 -0.034 0.000 1.078 92 L CA 1.379 56.179 54.840 -0.068 0.000 0.749 92 L CB -0.499 41.524 42.059 -0.060 0.000 0.901 92 L HN 0.236 nan 8.230 nan 0.000 0.433 93 D N -0.207 120.169 120.400 -0.040 0.000 2.117 93 D HA -0.147 4.493 4.640 0.000 0.000 0.198 93 D C 2.160 178.460 176.300 -0.001 0.000 0.982 93 D CA 1.269 55.257 54.000 -0.020 0.000 0.828 93 D CB 0.154 40.936 40.800 -0.030 0.000 0.967 93 D HN 0.242 nan 8.370 nan 0.000 0.464 94 A N -0.082 122.732 122.820 -0.011 0.000 1.930 94 A HA -0.135 4.185 4.320 0.000 0.000 0.217 94 A C 2.302 179.930 177.584 0.072 0.000 1.175 94 A CA 1.269 53.315 52.037 0.015 0.000 0.627 94 A CB -0.573 18.419 19.000 -0.013 0.000 0.815 94 A HN 0.267 nan 8.150 nan 0.000 0.443 95 M N -1.351 118.289 119.600 0.067 0.000 2.080 95 M HA -0.152 4.328 4.480 0.000 0.000 0.260 95 M C 2.197 178.647 176.300 0.251 0.000 1.068 95 M CA 1.638 57.027 55.300 0.147 0.000 1.109 95 M CB -0.357 32.284 32.600 0.069 0.000 1.342 95 M HN 0.478 nan 8.290 nan 0.000 0.405 96 L N 0.221 121.529 121.223 0.141 0.000 2.046 96 L HA -0.167 4.173 4.340 0.000 0.000 0.208 96 L C 2.626 179.548 176.870 0.087 0.000 1.077 96 L CA 2.268 57.173 54.840 0.110 0.000 0.747 96 L CB -0.729 41.358 42.059 0.046 0.000 0.896 96 L HN 0.396 nan 8.230 nan 0.000 0.432 97 S N -1.089 114.656 115.700 0.076 0.000 2.474 97 S HA -0.144 4.326 4.470 0.000 0.000 0.235 97 S C 1.937 176.587 174.600 0.085 0.000 0.997 97 S CA 0.584 58.814 58.200 0.051 0.000 0.949 97 S CB -0.594 62.626 63.200 0.032 0.000 0.766 97 S HN 0.558 nan 8.310 nan 0.000 0.517 98 R N 0.509 121.119 120.500 0.184 0.000 2.310 98 R HA 0.238 4.578 4.340 0.000 0.000 0.202 98 R C 1.478 177.904 176.300 0.209 0.000 0.933 98 R CA 0.457 56.723 56.100 0.277 0.000 1.054 98 R CB -0.154 30.433 30.300 0.478 0.000 0.985 98 R HN 0.624 nan 8.270 nan 0.000 0.489 99 G N 0.501 109.312 108.800 0.018 0.000 2.176 99 G HA2 -0.255 3.705 3.960 0.000 0.000 0.232 99 G HA3 -0.255 3.705 3.960 0.000 0.000 0.232 99 G C -0.096 174.486 174.900 -0.530 0.000 0.986 99 G CA -0.577 44.291 45.100 -0.388 0.000 0.643 99 G HN 0.211 nan 8.290 nan 0.000 0.522 100 F N 2.385 122.368 119.950 0.055 0.000 2.434 100 F HA 0.441 4.968 4.527 0.000 0.000 0.358 100 F C 1.849 177.665 175.800 0.027 0.000 1.136 100 F CA 0.633 58.695 58.000 0.103 0.000 1.157 100 F CB 1.279 40.383 39.000 0.174 0.000 1.167 100 F HN 0.103 nan 8.300 nan 0.000 0.539 101 T N -2.395 112.213 114.554 0.091 0.000 3.044 101 T HA 0.200 4.550 4.350 0.000 0.000 0.250 101 T C 0.531 175.298 174.700 0.112 0.000 1.081 101 T CA -0.047 62.086 62.100 0.056 0.000 1.040 101 T CB 0.087 68.942 68.868 -0.021 0.000 0.962 101 T HN 0.297 nan 8.240 nan 0.000 0.506 102 S N 0.908 116.726 115.700 0.196 0.000 2.541 102 S HA 0.719 5.189 4.470 0.000 0.000 0.280 102 S C -0.797 173.973 174.600 0.284 0.000 1.112 102 S CA -0.823 57.524 58.200 0.245 0.000 0.925 102 S CB 2.304 65.707 63.200 0.339 0.000 1.067 102 S HN 0.539 nan 8.310 nan 0.000 0.479 103 V N 0.484 120.547 119.914 0.249 0.000 2.823 103 V HA 0.711 4.831 4.120 0.000 0.000 0.312 103 V C -0.563 175.679 176.094 0.247 0.000 1.072 103 V CA -1.185 61.240 62.300 0.210 0.000 0.937 103 V CB 1.822 33.710 31.823 0.108 0.000 1.013 103 V HN 0.876 nan 8.190 nan 0.000 0.430 104 R N 2.297 122.896 120.500 0.164 0.000 2.239 104 R HA 0.311 4.652 4.340 0.000 0.000 0.332 104 R C -0.582 175.708 176.300 -0.017 0.000 0.988 104 R CA -0.376 55.800 56.100 0.127 0.000 0.859 104 R CB 0.696 31.025 30.300 0.048 0.000 1.148 104 R HN 1.036 nan 8.270 nan 0.000 0.482 105 D N 3.139 123.524 120.400 -0.025 0.000 2.308 105 D HA 0.081 4.722 4.640 0.000 0.000 0.251 105 D C -0.207 175.954 176.300 -0.232 0.000 1.127 105 D CA 0.074 53.993 54.000 -0.134 0.000 0.876 105 D CB 1.482 42.245 40.800 -0.063 0.000 1.176 105 D HN 0.683 nan 8.370 nan 0.000 0.446 106 A N 3.024 125.551 122.820 -0.488 0.000 2.532 106 A HA 0.524 4.844 4.320 0.000 0.000 0.273 106 A C 0.676 178.167 177.584 -0.154 0.000 1.342 106 A CA 0.321 52.048 52.037 -0.515 0.000 0.929 106 A CB -0.299 17.999 19.000 -1.170 0.000 1.051 106 A HN 0.747 nan 8.150 nan 0.000 0.521 107 G N -2.581 106.193 108.800 -0.044 0.000 2.931 107 G HA2 0.492 4.453 3.960 0.000 0.000 0.675 107 G HA3 0.492 4.453 3.960 0.000 0.000 0.675 107 G C 0.513 175.512 174.900 0.165 0.000 1.339 107 G CA 0.199 45.354 45.100 0.092 0.000 0.866 107 G HN 2.019 nan 8.290 nan 0.000 0.616 108 G N 0.586 109.431 108.800 0.074 0.000 2.882 108 G HA2 0.415 4.375 3.960 0.000 0.000 0.198 108 G HA3 0.415 4.375 3.960 0.000 0.000 0.198 108 G C 1.208 176.127 174.900 0.033 0.000 1.977 108 G CA 1.346 46.487 45.100 0.069 0.000 1.541 108 G HN 2.616 nan 8.290 nan 0.000 0.567 109 A N 1.642 124.478 122.820 0.027 0.000 2.483 109 A HA 0.528 4.848 4.320 0.000 0.000 0.238 109 A C 0.426 178.018 177.584 0.014 0.000 1.070 109 A CA 1.485 53.528 52.037 0.010 0.000 0.770 109 A CB -0.017 18.980 19.000 -0.005 0.000 1.008 109 A HN 1.333 nan 8.150 nan 0.000 0.497 110 D N -0.247 120.169 120.400 0.027 0.000 2.687 110 D HA 0.142 4.783 4.640 0.000 0.000 0.264 110 D C 0.536 176.901 176.300 0.108 0.000 1.091 110 D CA -0.782 53.262 54.000 0.074 0.000 1.123 110 D CB -0.201 40.656 40.800 0.095 0.000 1.407 110 D HN 0.544 nan 8.370 nan 0.000 0.591 111 W N 0.788 122.066 121.300 -0.037 0.000 2.364 111 W HA -0.144 4.517 4.660 0.000 0.000 0.281 111 W C 1.695 178.191 176.519 -0.038 0.000 1.219 111 W CA 2.368 59.688 57.345 -0.040 0.000 1.220 111 W CB -0.127 29.314 29.460 -0.032 0.000 1.127 111 W HN 0.343 nan 8.180 nan 0.000 0.556 112 S N 0.701 116.423 115.700 0.036 0.000 2.368 112 S HA -0.215 4.255 4.470 0.000 0.000 0.224 112 S C 1.901 176.362 174.600 -0.232 0.000 1.029 112 S CA 1.316 59.412 58.200 -0.174 0.000 0.988 112 S CB -0.913 62.309 63.200 0.037 0.000 0.838 112 S HN 0.374 nan 8.310 nan 0.000 0.462 113 L N 0.947 122.091 121.223 -0.132 0.000 2.093 113 L HA -0.020 4.320 4.340 0.000 0.000 0.208 113 L C 2.639 179.399 176.870 -0.184 0.000 1.085 113 L CA 1.237 56.001 54.840 -0.127 0.000 0.755 113 L CB -0.299 41.717 42.059 -0.072 0.000 0.904 113 L HN 0.410 nan 8.230 nan 0.000 0.435 114 M N -1.118 118.344 119.600 -0.231 0.000 2.159 114 M HA -0.242 4.238 4.480 0.000 0.000 0.263 114 M C 2.183 178.271 176.300 -0.354 0.000 1.063 114 M CA 1.607 56.742 55.300 -0.276 0.000 1.110 114 M CB -0.066 32.372 32.600 -0.270 0.000 1.374 114 M HN 0.265 nan 8.290 nan 0.000 0.411 115 Q N 0.135 119.625 119.800 -0.516 0.000 2.079 115 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 115 Q C 2.159 177.977 176.000 -0.302 0.000 0.974 115 Q CA 1.781 57.281 55.803 -0.505 0.000 0.840 115 Q CB -0.678 27.584 28.738 -0.793 0.000 0.898 115 Q HN 0.687 nan 8.270 nan 0.000 0.430 116 A N 0.887 123.556 122.820 -0.251 0.000 1.940 116 A HA -0.151 4.170 4.320 0.000 0.000 0.219 116 A C 2.271 179.774 177.584 -0.134 0.000 1.176 116 A CA 1.994 53.934 52.037 -0.163 0.000 0.631 116 A CB -0.761 18.161 19.000 -0.129 0.000 0.814 116 A HN 0.308 nan 8.150 nan 0.000 0.446 117 V N -2.813 117.015 119.914 -0.144 0.000 2.591 117 V HA -0.058 4.062 4.120 0.000 0.000 0.249 117 V C 1.780 177.804 176.094 -0.118 0.000 1.053 117 V CA 2.169 64.400 62.300 -0.116 0.000 1.068 117 V CB -0.631 31.127 31.823 -0.108 0.000 0.689 117 V HN 0.547 nan 8.190 nan 0.000 0.462 118 E N 1.035 121.145 120.200 -0.150 0.000 2.299 118 E HA -0.061 4.289 4.350 0.000 0.000 0.193 118 E C 2.071 178.606 176.600 -0.109 0.000 0.998 118 E CA 1.314 57.633 56.400 -0.133 0.000 0.851 118 E CB 0.041 29.644 29.700 -0.162 0.000 0.795 118 E HN 0.893 nan 8.360 nan 0.000 0.492 119 T N -3.712 110.772 114.554 -0.116 0.000 3.086 119 T HA 0.253 4.603 4.350 0.000 0.000 0.250 119 T C 1.407 176.064 174.700 -0.072 0.000 1.074 119 T CA 0.347 62.393 62.100 -0.089 0.000 0.988 119 T CB 0.773 69.583 68.868 -0.096 0.000 0.988 119 T HN 0.184 nan 8.240 nan 0.000 0.530 120 G N 1.044 109.799 108.800 -0.074 0.000 2.143 120 G HA2 -0.231 3.730 3.960 0.000 0.000 0.249 120 G HA3 -0.231 3.730 3.960 0.000 0.000 0.249 120 G C 0.507 175.374 174.900 -0.055 0.000 0.981 120 G CA 0.271 45.336 45.100 -0.058 0.000 0.665 120 G HN 0.474 nan 8.290 nan 0.000 0.528 121 L N -0.478 120.706 121.223 -0.065 0.000 2.275 121 L HA 0.434 4.774 4.340 0.000 0.000 0.215 121 L C 1.163 178.001 176.870 -0.054 0.000 1.119 121 L CA 1.240 56.045 54.840 -0.058 0.000 0.790 121 L CB 0.282 42.300 42.059 -0.068 0.000 0.919 121 L HN 0.258 nan 8.230 nan 0.000 0.443 122 V N -1.950 117.928 119.914 -0.060 0.000 2.932 122 V HA 0.297 4.418 4.120 0.000 0.000 0.307 122 V C -0.512 175.551 176.094 -0.052 0.000 1.147 122 V CA -0.820 61.447 62.300 -0.055 0.000 0.951 122 V CB 2.232 34.017 31.823 -0.063 0.000 1.031 122 V HN -0.074 nan 8.190 nan 0.000 0.426 123 S N 2.233 117.908 115.700 -0.043 0.000 2.452 123 S HA 0.840 5.311 4.470 0.000 0.000 0.284 123 S C 0.126 174.706 174.600 -0.033 0.000 1.171 123 S CA 0.501 58.680 58.200 -0.036 0.000 1.064 123 S CB 0.514 63.697 63.200 -0.028 0.000 0.967 123 S HN 1.395 nan 8.310 nan 0.000 0.484 124 G N 4.667 113.449 108.800 -0.029 0.000 2.342 124 G HA2 0.470 4.430 3.960 0.000 0.000 0.297 124 G HA3 0.470 4.430 3.960 0.000 0.000 0.297 124 G C -3.568 171.328 174.900 -0.007 0.000 1.313 124 G CA -0.845 44.245 45.100 -0.018 0.000 0.830 124 G HN 0.481 nan 8.290 nan 0.000 0.506 125 P HA 0.321 nan 4.420 nan 0.000 0.273 125 P C -0.144 177.148 177.300 -0.013 0.000 1.250 125 P CA -0.560 62.562 63.100 0.038 0.000 0.793 125 P CB 0.525 32.286 31.700 0.101 0.000 1.011 126 R N 1.248 121.735 120.500 -0.022 0.000 2.570 126 R HA 0.192 4.532 4.340 0.000 0.000 0.277 126 R C -0.420 175.798 176.300 -0.136 0.000 1.039 126 R CA 0.039 56.067 56.100 -0.121 0.000 1.065 126 R CB -0.456 29.757 30.300 -0.145 0.000 0.964 126 R HN 0.389 nan 8.270 nan 0.000 0.428 127 I N 4.862 125.291 120.570 -0.234 0.000 2.359 127 I HA 0.211 4.381 4.170 0.000 0.000 0.294 127 I C -0.655 175.243 176.117 -0.365 0.000 0.987 127 I CA -0.527 60.667 61.300 -0.177 0.000 1.225 127 I CB 1.272 39.205 38.000 -0.110 0.000 1.366 127 I HN 0.495 nan 8.210 nan 0.000 0.466 128 F N 7.247 127.192 119.950 -0.008 0.000 2.291 128 F HA 0.354 4.881 4.527 0.000 0.000 0.368 128 F C -2.085 173.698 175.800 -0.029 0.000 1.085 128 F CA -2.294 55.702 58.000 -0.007 0.000 1.165 128 F CB 0.605 39.610 39.000 0.007 0.000 1.429 128 F HN 0.203 nan 8.300 nan 0.000 0.503 129 P HA 0.144 nan 4.420 nan 0.000 0.279 129 P C 0.098 177.406 177.300 0.014 0.000 1.239 129 P CA -0.194 62.924 63.100 0.030 0.000 0.789 129 P CB 1.854 33.572 31.700 0.030 0.000 0.933 130 S N 1.237 116.924 115.700 -0.021 0.000 2.524 130 S HA 0.226 4.696 4.470 0.000 0.000 0.216 130 S C 1.348 175.920 174.600 -0.046 0.000 0.987 130 S CA 0.584 58.754 58.200 -0.050 0.000 0.909 130 S CB -0.626 62.534 63.200 -0.066 0.000 0.781 130 S HN 0.884 nan 8.310 nan 0.000 0.521 131 G N 2.323 111.106 108.800 -0.029 0.000 2.574 131 G HA2 -0.289 3.672 3.960 0.000 0.000 0.301 131 G HA3 -0.289 3.672 3.960 0.000 0.000 0.301 131 G C -0.450 174.407 174.900 -0.071 0.000 1.166 131 G CA 0.116 45.186 45.100 -0.050 0.000 0.971 131 G HN 0.449 nan 8.290 nan 0.000 0.542 132 K N 1.122 121.449 120.400 -0.122 0.000 2.221 132 K HA 0.687 5.007 4.320 0.000 0.000 0.258 132 K C 0.262 176.824 176.600 -0.063 0.000 0.944 132 K CA -0.139 56.079 56.287 -0.114 0.000 0.823 132 K CB 2.160 34.514 32.500 -0.244 0.000 1.113 132 K HN 1.006 nan 8.250 nan 0.000 0.431 133 A N 3.656 126.471 122.820 -0.007 0.000 2.511 133 A HA 0.129 4.450 4.320 0.000 0.000 0.242 133 A C 0.158 177.758 177.584 0.026 0.000 1.069 133 A CA -0.153 51.900 52.037 0.026 0.000 0.763 133 A CB -0.191 18.848 19.000 0.064 0.000 1.001 133 A HN 0.651 nan 8.150 nan 0.000 0.498 134 L N 2.758 124.018 121.223 0.063 0.000 2.313 134 L HA 0.414 4.754 4.340 0.000 0.000 0.282 134 L C 0.668 177.680 176.870 0.236 0.000 1.092 134 L CA -0.029 54.889 54.840 0.129 0.000 0.831 134 L CB 0.953 43.068 42.059 0.095 0.000 1.159 134 L HN 0.717 nan 8.230 nan 0.000 0.442 135 S N 2.868 118.663 115.700 0.158 0.000 2.538 135 S HA 0.431 4.901 4.470 0.000 0.000 0.288 135 S C -0.512 174.022 174.600 -0.110 0.000 1.108 135 S CA -0.875 57.322 58.200 -0.004 0.000 0.971 135 S CB 1.748 64.881 63.200 -0.111 0.000 1.041 135 S HN 0.652 nan 8.310 nan 0.000 0.483 136 Q N 2.327 121.818 119.800 -0.516 0.000 2.471 136 Q HA 0.414 4.754 4.340 0.000 0.000 0.223 136 Q C -0.320 175.558 176.000 -0.204 0.000 1.045 136 Q CA -0.425 55.123 55.803 -0.425 0.000 0.956 136 Q CB -0.274 28.046 28.738 -0.696 0.000 1.249 136 Q HN 0.501 nan 8.270 nan 0.000 0.549 137 T N 0.973 115.456 114.554 -0.118 0.000 2.888 137 T HA 0.342 4.692 4.350 0.000 0.000 0.301 137 T C 1.046 175.690 174.700 -0.093 0.000 1.001 137 T CA 0.716 62.769 62.100 -0.079 0.000 1.147 137 T CB 0.128 68.972 68.868 -0.038 0.000 0.931 137 T HN 0.988 nan 8.240 nan 0.000 0.541 138 G N 2.551 111.297 108.800 -0.089 0.000 2.166 138 G HA2 -0.183 3.777 3.960 0.000 0.000 0.260 138 G HA3 -0.183 3.777 3.960 0.000 0.000 0.260 138 G C 0.560 175.397 174.900 -0.105 0.000 0.986 138 G CA 0.051 45.101 45.100 -0.083 0.000 0.683 138 G HN 1.127 nan 8.290 nan 0.000 0.527 139 G N -1.705 107.005 108.800 -0.150 0.000 2.508 139 G HA2 0.427 4.388 3.960 0.000 0.000 0.278 139 G HA3 0.427 4.388 3.960 0.000 0.000 0.278 139 G C 0.604 175.413 174.900 -0.152 0.000 1.389 139 G CA 0.470 45.478 45.100 -0.153 0.000 1.050 139 G HN 0.523 nan 8.290 nan 0.000 0.522 140 H N -1.040 117.887 119.070 -0.237 0.000 2.546 140 H HA 0.062 4.619 4.556 0.000 0.000 0.277 140 H C 2.212 177.282 175.328 -0.430 0.000 1.004 140 H CA 1.503 57.386 56.048 -0.274 0.000 1.231 140 H CB -0.033 29.552 29.762 -0.296 0.000 1.382 140 H HN 0.399 nan 8.280 nan 0.000 0.580 141 G N -1.266 107.235 108.800 -0.498 0.000 3.020 141 G HA2 -0.052 3.908 3.960 0.000 0.000 0.217 141 G HA3 -0.052 3.908 3.960 0.000 0.000 0.217 141 G C -0.090 174.277 174.900 -0.889 0.000 1.144 141 G CA -0.046 44.651 45.100 -0.672 0.000 0.760 141 G HN 0.291 nan 8.290 nan 0.000 0.548 142 D N 0.230 120.240 120.400 -0.651 0.000 2.347 142 D HA 0.276 4.916 4.640 0.000 0.000 0.235 142 D C -0.302 175.721 176.300 -0.462 0.000 1.149 142 D CA -0.790 52.958 54.000 -0.420 0.000 0.850 142 D CB 0.644 41.317 40.800 -0.212 0.000 1.061 142 D HN 0.025 nan 8.370 nan 0.000 0.487 143 F N 2.282 122.213 119.950 -0.032 0.000 2.639 143 F HA 0.262 4.789 4.527 0.000 0.000 0.300 143 F C 1.133 176.925 175.800 -0.014 0.000 1.109 143 F CA -0.431 57.551 58.000 -0.031 0.000 1.335 143 F CB 0.105 39.082 39.000 -0.038 0.000 1.014 143 F HN -0.007 nan 8.300 nan 0.000 0.537 144 R N 2.351 122.907 120.500 0.093 0.000 2.389 144 R HA 0.214 4.554 4.340 0.000 0.000 0.295 144 R C -2.145 174.186 176.300 0.052 0.000 1.075 144 R CA -1.530 54.610 56.100 0.067 0.000 1.005 144 R CB -0.078 30.244 30.300 0.035 0.000 0.987 144 R HN -0.034 nan 8.270 nan 0.000 0.452 145 P HA 0.077 nan 4.420 nan 0.000 0.273 145 P C -0.260 177.056 177.300 0.026 0.000 1.250 145 P CA -0.525 62.600 63.100 0.040 0.000 0.793 145 P CB 0.634 32.357 31.700 0.037 0.000 1.011 151 E N -0.065 120.141 120.200 0.010 0.000 0.425 151 E HA 0.044 4.394 4.350 0.000 0.000 0.135 151 E C -2.544 174.062 176.600 0.010 0.000 2.539 151 E CA 0.400 56.805 56.400 0.008 0.000 1.510 151 E CB -1.193 28.510 29.700 0.005 0.000 0.334 151 E HN 0.393 nan 8.360 nan 0.000 0.904 152 P HA 0.505 nan 4.420 nan 0.000 0.276 152 P C -0.383 176.923 177.300 0.010 0.000 1.235 152 P CA 0.108 63.213 63.100 0.009 0.000 0.772 152 P CB 0.451 32.155 31.700 0.007 0.000 0.871 153 C N 0.398 119.706 119.300 0.013 0.000 2.542 153 C HA 0.416 4.876 4.460 0.000 0.000 0.274 153 C C -1.280 173.719 174.990 0.014 0.000 1.201 153 C CA -0.478 58.546 59.018 0.010 0.000 1.207 153 C CB 0.407 28.149 27.740 0.003 0.000 1.214 153 C HN 0.942 nan 8.230 nan 0.000 0.500 154 S N -0.978 114.724 115.700 0.003 0.000 2.608 154 S HA 0.542 5.012 4.470 0.000 0.000 0.285 154 S C -0.636 173.937 174.600 -0.045 0.000 1.108 154 S CA 0.015 58.214 58.200 -0.002 0.000 0.858 154 S CB 0.931 64.150 63.200 0.031 0.000 1.077 154 S HN 1.220 nan 8.310 nan 0.000 0.450 155 C N 0.587 119.843 119.300 -0.074 0.000 2.464 155 C HA 0.638 5.098 4.460 0.000 0.000 0.348 155 C C 0.642 175.487 174.990 -0.241 0.000 1.367 155 C CA 0.490 59.436 59.018 -0.120 0.000 2.012 155 C CB -0.401 27.289 27.740 -0.083 0.000 2.434 155 C HN 0.949 nan 8.230 nan 0.000 0.536 156 C N -0.460 118.696 119.300 -0.240 0.000 2.985 156 C HA 0.476 4.937 4.460 0.000 0.000 0.314 156 C C -1.033 173.842 174.990 -0.191 0.000 1.215 156 C CA -0.942 57.891 59.018 -0.309 0.000 1.414 156 C CB 0.622 28.279 27.740 -0.139 0.000 1.842 156 C HN 0.500 nan 8.230 nan 0.000 0.477 157 F N 4.083 124.045 119.950 0.020 0.000 2.439 157 F HA 0.281 4.809 4.527 0.000 0.000 0.356 157 F C 1.240 177.054 175.800 0.024 0.000 1.161 157 F CA -0.431 57.584 58.000 0.025 0.000 1.151 157 F CB 0.437 39.453 39.000 0.026 0.000 1.222 157 F HN 0.332 nan 8.300 nan 0.000 0.558 158 R N 1.591 122.219 120.500 0.214 0.000 2.484 158 R HA 0.007 4.348 4.340 0.000 0.000 0.293 158 R C 1.227 177.597 176.300 0.118 0.000 1.023 158 R CA 0.169 56.345 56.100 0.126 0.000 1.037 158 R CB -0.035 30.322 30.300 0.094 0.000 0.951 158 R HN 0.668 nan 8.270 nan 0.000 0.418 159 T N -1.017 113.588 114.554 0.085 0.000 3.098 159 T HA -0.052 4.298 4.350 0.000 0.000 0.266 159 T C 1.582 176.307 174.700 0.042 0.000 1.145 159 T CA 0.898 63.036 62.100 0.064 0.000 1.092 159 T CB 0.100 68.998 68.868 0.050 0.000 0.908 159 T HN 0.669 nan 8.240 nan 0.000 0.526 160 G N 0.469 109.291 108.800 0.037 0.000 3.042 160 G HA2 0.506 4.466 3.960 0.000 0.000 0.212 160 G HA3 0.506 4.466 3.960 0.000 0.000 0.212 160 G C 0.471 175.379 174.900 0.012 0.000 1.166 160 G CA -0.045 45.063 45.100 0.014 0.000 0.767 160 G HN 0.769 nan 8.290 nan 0.000 0.546 161 A N 0.868 123.715 122.820 0.045 0.000 2.320 161 A HA 0.570 4.890 4.320 0.000 0.000 0.287 161 A C 1.260 178.882 177.584 0.063 0.000 1.181 161 A CA -0.539 51.538 52.037 0.068 0.000 0.831 161 A CB 0.513 19.583 19.000 0.117 0.000 1.102 161 A HN 0.034 nan 8.150 nan 0.000 0.513 162 I N 1.371 121.993 120.570 0.086 0.000 2.226 162 I HA -0.096 4.074 4.170 0.000 0.000 0.245 162 I C 1.491 177.657 176.117 0.081 0.000 1.100 162 I CA 1.888 63.244 61.300 0.092 0.000 1.374 162 I CB -1.442 36.593 38.000 0.059 0.000 1.057 162 I HN 0.676 nan 8.210 nan 0.000 0.413 163 A N 0.826 123.702 122.820 0.094 0.000 2.486 163 A HA 0.791 5.111 4.320 0.000 0.000 0.289 163 A C -0.111 177.482 177.584 0.015 0.000 1.176 163 A CA -0.672 51.383 52.037 0.029 0.000 0.757 163 A CB 1.691 20.683 19.000 -0.012 0.000 1.337 163 A HN 0.278 nan 8.150 nan 0.000 0.423 164 R N -0.472 120.024 120.500 -0.007 0.000 2.795 164 R HA 0.736 5.076 4.340 0.000 0.000 0.275 164 R C -1.883 174.452 176.300 0.058 0.000 0.981 164 R CA -0.730 55.398 56.100 0.047 0.000 0.917 164 R CB 1.584 31.887 30.300 0.005 0.000 1.202 164 R HN 0.301 nan 8.270 nan 0.000 0.469 165 V N 2.814 122.777 119.914 0.082 0.000 2.348 165 V HA 0.366 4.487 4.120 0.000 0.000 0.270 165 V C -0.020 176.131 176.094 0.095 0.000 1.037 165 V CA -0.438 61.896 62.300 0.056 0.000 0.872 165 V CB 0.994 32.830 31.823 0.022 0.000 1.002 165 V HN 0.623 nan 8.190 nan 0.000 0.464 166 V N 1.626 121.617 119.914 0.129 0.000 2.876 166 V HA 0.767 4.887 4.120 0.000 0.000 0.312 166 V C -0.962 175.253 176.094 0.201 0.000 1.085 166 V CA -0.773 61.612 62.300 0.141 0.000 0.945 166 V CB 2.555 34.453 31.823 0.126 0.000 1.017 166 V HN 0.710 nan 8.190 nan 0.000 0.428 167 D N 0.869 121.359 120.400 0.151 0.000 2.645 167 D HA 0.686 5.326 4.640 0.000 0.000 0.228 167 D C 0.056 176.426 176.300 0.117 0.000 1.148 167 D CA 0.552 54.652 54.000 0.167 0.000 0.860 167 D CB 2.212 43.067 40.800 0.092 0.000 1.548 167 D HN 1.492 nan 8.370 nan 0.000 0.460 168 G N -0.480 108.390 108.800 0.117 0.000 2.705 168 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 168 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 168 G C 0.739 175.661 174.900 0.038 0.000 1.285 168 G CA -0.403 44.737 45.100 0.067 0.000 0.800 168 G HN 0.321 nan 8.290 nan 0.000 0.611 169 V N 1.346 121.272 119.914 0.020 0.000 2.261 169 V HA -0.150 3.970 4.120 0.000 0.000 0.246 169 V C 2.715 178.805 176.094 -0.007 0.000 1.047 169 V CA 2.767 65.065 62.300 -0.004 0.000 1.015 169 V CB -0.483 31.339 31.823 -0.001 0.000 0.642 169 V HN 0.790 nan 8.190 nan 0.000 0.446 170 E N 0.634 120.837 120.200 0.004 0.000 2.106 170 E HA -0.134 4.217 4.350 0.000 0.000 0.192 170 E C 2.355 178.959 176.600 0.007 0.000 0.984 170 E CA 1.342 57.744 56.400 0.003 0.000 0.806 170 E CB -0.844 28.860 29.700 0.007 0.000 0.750 170 E HN 0.608 nan 8.360 nan 0.000 0.458 171 G N 1.844 110.654 108.800 0.017 0.000 2.491 171 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 171 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 171 G C 1.822 176.731 174.900 0.016 0.000 1.180 171 G CA 2.128 47.246 45.100 0.029 0.000 0.774 171 G HN 0.333 nan 8.290 nan 0.000 0.562 172 V N -2.029 117.877 119.914 -0.013 0.000 2.719 172 V HA 0.179 4.299 4.120 0.000 0.000 0.252 172 V C 2.477 178.536 176.094 -0.058 0.000 1.065 172 V CA 1.558 63.822 62.300 -0.060 0.000 1.086 172 V CB -0.454 31.265 31.823 -0.173 0.000 0.700 172 V HN 0.253 nan 8.190 nan 0.000 0.467 173 R N -0.203 120.273 120.500 -0.041 0.000 2.080 173 R HA -0.107 4.233 4.340 0.000 0.000 0.236 173 R C 2.326 178.614 176.300 -0.020 0.000 1.137 173 R CA 2.134 58.215 56.100 -0.031 0.000 0.943 173 R CB -0.573 29.714 30.300 -0.021 0.000 0.846 173 R HN 0.546 nan 8.270 nan 0.000 0.431 174 L N 0.578 121.797 121.223 -0.007 0.000 2.093 174 L HA -0.073 4.267 4.340 0.000 0.000 0.208 174 L C 2.189 179.065 176.870 0.009 0.000 1.085 174 L CA 1.931 56.774 54.840 0.004 0.000 0.755 174 L CB -0.545 41.523 42.059 0.015 0.000 0.904 174 L HN 0.143 nan 8.230 nan 0.000 0.435 175 A N -1.158 121.667 122.820 0.009 0.000 1.877 175 A HA -0.138 4.182 4.320 0.000 0.000 0.216 175 A C 2.250 179.825 177.584 -0.015 0.000 1.186 175 A CA 1.954 53.999 52.037 0.013 0.000 0.620 175 A CB -1.081 17.928 19.000 0.015 0.000 0.822 175 A HN 0.282 nan 8.150 nan 0.000 0.443 176 V N 0.167 120.062 119.914 -0.032 0.000 2.343 176 V HA -0.283 3.838 4.120 0.000 0.000 0.247 176 V C 2.640 178.712 176.094 -0.036 0.000 1.051 176 V CA 2.257 64.531 62.300 -0.044 0.000 1.036 176 V CB -0.857 30.934 31.823 -0.053 0.000 0.654 176 V HN 0.527 nan 8.190 nan 0.000 0.451 177 R N -0.203 120.281 120.500 -0.026 0.000 2.091 177 R HA -0.195 4.145 4.340 0.000 0.000 0.238 177 R C 2.311 178.598 176.300 -0.022 0.000 1.136 177 R CA 1.780 57.867 56.100 -0.023 0.000 0.959 177 R CB -0.317 29.973 30.300 -0.016 0.000 0.856 177 R HN 0.623 nan 8.270 nan 0.000 0.437 178 E N 0.373 120.567 120.200 -0.009 0.000 2.031 178 E HA -0.177 4.173 4.350 0.000 0.000 0.193 178 E C 2.017 178.604 176.600 -0.022 0.000 0.994 178 E CA 0.999 57.400 56.400 0.001 0.000 0.800 178 E CB 0.068 29.793 29.700 0.042 0.000 0.752 178 E HN 0.226 nan 8.360 nan 0.000 0.447 179 E N 0.443 120.622 120.200 -0.036 0.000 2.153 179 E HA -0.166 4.184 4.350 0.000 0.000 0.194 179 E C 2.126 178.694 176.600 -0.053 0.000 0.988 179 E CA 0.728 57.095 56.400 -0.055 0.000 0.811 179 E CB -0.140 29.517 29.700 -0.070 0.000 0.746 179 E HN 0.315 nan 8.360 nan 0.000 0.466 180 I N 1.029 121.568 120.570 -0.052 0.000 2.202 180 I HA -0.252 3.918 4.170 0.000 0.000 0.242 180 I C 2.745 178.818 176.117 -0.073 0.000 1.091 180 I CA 0.962 62.229 61.300 -0.054 0.000 1.368 180 I CB -0.111 37.861 38.000 -0.047 0.000 1.058 180 I HN 0.049 nan 8.210 nan 0.000 0.410 181 Q N 1.368 121.123 119.800 -0.074 0.000 2.061 181 Q HA -0.259 4.082 4.340 0.000 0.000 0.204 181 Q C 2.040 177.946 176.000 -0.157 0.000 0.984 181 Q CA 1.757 57.499 55.803 -0.102 0.000 0.846 181 Q CB -0.102 28.592 28.738 -0.074 0.000 0.902 181 Q HN 0.477 nan 8.270 nan 0.000 0.421 182 K N -1.215 119.113 120.400 -0.120 0.000 2.360 182 K HA -0.074 4.246 4.320 0.000 0.000 0.201 182 K C 1.010 177.502 176.600 -0.181 0.000 1.046 182 K CA 0.782 56.986 56.287 -0.138 0.000 0.945 182 K CB 0.033 32.506 32.500 -0.046 0.000 0.750 182 K HN 0.462 nan 8.250 nan 0.000 0.464 183 G N 0.637 109.354 108.800 -0.140 0.000 2.145 183 G HA2 -0.155 3.805 3.960 0.000 0.000 0.145 183 G HA3 -0.155 3.805 3.960 0.000 0.000 0.145 183 G C 0.064 174.999 174.900 0.058 0.000 1.017 183 G CA -0.213 44.829 45.100 -0.097 0.000 0.682 183 G HN 0.425 nan 8.290 nan 0.000 0.504 184 A N 0.272 123.101 122.820 0.016 0.000 2.498 184 A HA 0.616 4.937 4.320 0.000 0.000 0.239 184 A C 1.682 179.276 177.584 0.016 0.000 1.068 184 A CA 1.516 53.562 52.037 0.015 0.000 0.766 184 A CB 0.274 19.256 19.000 -0.031 0.000 1.003 184 A HN 1.489 nan 8.150 nan 0.000 0.497 185 T N -1.114 113.460 114.554 0.034 0.000 3.057 185 T HA 0.220 4.570 4.350 0.000 0.000 0.254 185 T C 0.546 175.200 174.700 -0.076 0.000 1.094 185 T CA 0.846 62.978 62.100 0.053 0.000 1.088 185 T CB -0.123 68.870 68.868 0.209 0.000 0.934 185 T HN 0.978 nan 8.240 nan 0.000 0.497 186 Q N 0.114 119.812 119.800 -0.169 0.000 2.685 186 Q HA 0.444 4.784 4.340 0.000 0.000 0.301 186 Q C -2.200 173.634 176.000 -0.277 0.000 0.924 186 Q CA -1.073 54.483 55.803 -0.411 0.000 0.755 186 Q CB 0.921 29.166 28.738 -0.822 0.000 1.470 186 Q HN 0.160 nan 8.270 nan 0.000 0.434 187 I N 1.519 121.909 120.570 -0.301 0.000 2.418 187 I HA 0.408 4.579 4.170 0.000 0.000 0.287 187 I C -0.380 175.677 176.117 -0.100 0.000 1.008 187 I CA -0.536 60.671 61.300 -0.156 0.000 1.104 187 I CB 1.385 39.312 38.000 -0.121 0.000 1.264 187 I HN 0.705 nan 8.210 nan 0.000 0.438 188 K N 8.154 128.522 120.400 -0.054 0.000 2.183 188 K HA 0.730 5.050 4.320 0.000 0.000 0.274 188 K C -0.831 175.800 176.600 0.052 0.000 1.009 188 K CA -0.355 55.937 56.287 0.007 0.000 0.888 188 K CB 1.154 33.657 32.500 0.006 0.000 1.078 188 K HN 0.645 nan 8.250 nan 0.000 0.459 189 I N 0.348 120.978 120.570 0.101 0.000 2.689 189 I HA 0.494 4.664 4.170 0.000 0.000 0.299 189 I C -0.778 175.472 176.117 0.223 0.000 1.059 189 I CA -1.148 60.251 61.300 0.165 0.000 1.055 189 I CB 2.048 40.131 38.000 0.138 0.000 1.243 189 I HN 0.345 nan 8.210 nan 0.000 0.425 190 M N 4.508 124.254 119.600 0.243 0.000 2.084 190 M HA 0.410 4.890 4.480 0.000 0.000 0.351 190 M C 0.401 176.828 176.300 0.212 0.000 1.240 190 M CA -0.232 55.181 55.300 0.189 0.000 1.083 190 M CB 0.690 33.329 32.600 0.066 0.000 1.593 190 M HN 0.932 nan 8.290 nan 0.000 0.463 191 A N 2.502 125.460 122.820 0.231 0.000 2.469 191 A HA 0.422 4.742 4.320 0.000 0.000 0.245 191 A C 0.595 178.259 177.584 0.134 0.000 1.221 191 A CA 0.234 52.386 52.037 0.191 0.000 0.946 191 A CB 0.347 19.450 19.000 0.171 0.000 1.049 191 A HN 0.802 nan 8.150 nan 0.000 0.529 192 S N -1.895 113.903 115.700 0.165 0.000 2.615 192 S HA 0.619 5.089 4.470 0.000 0.000 0.269 192 S C 0.301 174.984 174.600 0.138 0.000 1.161 192 S CA -0.055 58.219 58.200 0.124 0.000 0.817 192 S CB 0.428 63.683 63.200 0.092 0.000 1.131 192 S HN 1.126 nan 8.310 nan 0.000 0.467 193 G N -0.264 108.599 108.800 0.106 0.000 2.690 193 G HA2 0.492 4.452 3.960 0.000 0.000 0.239 193 G HA3 0.492 4.452 3.960 0.000 0.000 0.239 193 G C 0.452 175.429 174.900 0.128 0.000 1.233 193 G CA 0.054 45.208 45.100 0.090 0.000 0.847 193 G HN 1.279 nan 8.290 nan 0.000 0.588 194 G N -2.017 106.781 108.800 -0.004 0.000 3.183 194 G HA2 0.467 4.427 3.960 0.000 0.000 0.247 194 G HA3 0.467 4.427 3.960 0.000 0.000 0.247 194 G C 0.192 175.179 174.900 0.144 0.000 1.211 194 G CA 0.394 45.428 45.100 -0.110 0.000 0.835 194 G HN 0.708 nan 8.290 nan 0.000 0.604 195 V N 0.045 120.118 119.914 0.265 0.000 3.013 195 V HA 0.283 4.403 4.120 0.000 0.000 0.238 195 V C 2.474 178.721 176.094 0.256 0.000 1.161 195 V CA 1.361 63.789 62.300 0.214 0.000 1.170 195 V CB 0.519 32.464 31.823 0.203 0.000 0.917 195 V HN 0.781 nan 8.190 nan 0.000 0.478 196 A N 0.859 123.908 122.820 0.380 0.000 2.302 196 A HA 0.341 4.661 4.320 0.000 0.000 0.219 196 A C 0.970 178.723 177.584 0.281 0.000 1.243 196 A CA 0.585 52.778 52.037 0.260 0.000 0.856 196 A CB -0.377 18.738 19.000 0.191 0.000 0.893 196 A HN 0.564 nan 8.150 nan 0.000 0.491 197 S N -1.035 114.828 115.700 0.272 0.000 2.532 197 S HA 0.587 5.057 4.470 0.000 0.000 0.301 197 S C -1.977 172.709 174.600 0.144 0.000 1.083 197 S CA -1.338 56.968 58.200 0.176 0.000 1.025 197 S CB 2.047 65.242 63.200 -0.008 0.000 1.056 197 S HN 0.067 nan 8.310 nan 0.000 0.494 198 P HA -0.050 nan 4.420 nan 0.000 0.216 198 P C 1.305 178.638 177.300 0.054 0.000 1.153 198 P CA 1.609 64.762 63.100 0.088 0.000 0.844 198 P CB -0.309 31.444 31.700 0.089 0.000 0.787 199 T N -3.845 110.729 114.554 0.033 0.000 3.015 199 T HA 0.039 4.389 4.350 0.000 0.000 0.250 199 T C 0.519 175.229 174.700 0.017 0.000 1.057 199 T CA -0.250 61.861 62.100 0.018 0.000 1.066 199 T CB -0.558 68.310 68.868 0.001 0.000 0.959 199 T HN 0.115 nan 8.240 nan 0.000 0.488 200 D N 3.314 123.731 120.400 0.028 0.000 2.317 200 D HA 0.314 4.954 4.640 0.000 0.000 0.234 200 D C -2.814 173.509 176.300 0.039 0.000 1.112 200 D CA -2.082 51.935 54.000 0.028 0.000 0.840 200 D CB 1.659 42.476 40.800 0.029 0.000 1.078 200 D HN 0.164 nan 8.370 nan 0.000 0.486 201 P HA 0.015 nan 4.420 nan 0.000 0.269 201 P C 1.174 178.488 177.300 0.023 0.000 1.215 201 P CA -0.498 62.611 63.100 0.015 0.000 0.780 201 P CB 1.514 33.216 31.700 0.004 0.000 0.898 202 I N 0.791 121.365 120.570 0.007 0.000 2.617 202 I HA -0.137 4.034 4.170 0.000 0.000 0.256 202 I C 1.727 177.870 176.117 0.044 0.000 1.167 202 I CA 1.281 62.598 61.300 0.028 0.000 1.469 202 I CB -0.334 37.610 38.000 -0.093 0.000 1.098 202 I HN 0.272 nan 8.210 nan 0.000 0.436 203 A N 2.009 124.833 122.820 0.007 0.000 2.019 203 A HA -0.177 4.143 4.320 0.000 0.000 0.219 203 A C 1.082 178.681 177.584 0.026 0.000 1.164 203 A CA 1.251 53.294 52.037 0.010 0.000 0.644 203 A CB -1.073 17.923 19.000 -0.008 0.000 0.805 203 A HN 0.831 nan 8.150 nan 0.000 0.449 204 N N -0.288 118.429 118.700 0.029 0.000 2.492 204 N HA 0.367 5.107 4.740 0.000 0.000 0.289 204 N C -0.210 175.320 175.510 0.034 0.000 1.133 204 N CA 0.068 53.133 53.050 0.026 0.000 0.961 204 N CB 0.991 39.486 38.487 0.014 0.000 1.186 204 N HN 0.139 nan 8.380 nan 0.000 0.493 205 T N -1.210 113.362 114.554 0.029 0.000 2.874 205 T HA 0.266 4.616 4.350 0.000 0.000 0.281 205 T C -0.221 174.490 174.700 0.018 0.000 0.994 205 T CA -0.583 61.538 62.100 0.036 0.000 1.015 205 T CB 1.300 70.191 68.868 0.040 0.000 1.028 205 T HN 0.633 nan 8.240 nan 0.000 0.523 206 Q N 0.079 119.894 119.800 0.024 0.000 2.389 206 Q HA 0.486 4.826 4.340 0.000 0.000 0.277 206 Q C -1.603 174.410 176.000 0.021 0.000 1.082 206 Q CA -0.970 54.803 55.803 -0.051 0.000 0.810 206 Q CB 2.376 31.043 28.738 -0.118 0.000 1.374 206 Q HN 0.837 nan 8.270 nan 0.000 0.422 207 Y N -0.596 119.719 120.300 0.025 0.000 2.535 207 Y HA -0.294 4.256 4.550 0.000 0.000 0.023 207 Y C 0.332 176.243 175.900 0.019 0.000 1.731 207 Y CA 0.266 58.378 58.100 0.021 0.000 1.399 207 Y CB -0.406 38.067 38.460 0.023 0.000 2.046 207 Y HN 0.757 nan 8.280 nan 0.000 0.258 208 S N 1.802 117.631 115.700 0.214 0.000 2.600 208 S HA 0.176 4.646 4.470 0.000 0.000 0.265 208 S C 0.861 175.519 174.600 0.096 0.000 1.325 208 S CA -0.081 58.190 58.200 0.118 0.000 1.002 208 S CB 1.445 64.697 63.200 0.087 0.000 0.921 208 S HN 0.681 nan 8.310 nan 0.000 0.554 209 E N 0.652 120.888 120.200 0.060 0.000 2.106 209 E HA -0.156 4.194 4.350 0.000 0.000 0.192 209 E C 1.122 177.735 176.600 0.022 0.000 0.984 209 E CA 1.254 57.677 56.400 0.038 0.000 0.806 209 E CB -0.244 29.473 29.700 0.029 0.000 0.750 209 E HN 0.667 nan 8.360 nan 0.000 0.458 210 D N 1.091 121.505 120.400 0.023 0.000 2.144 210 D HA -0.146 4.494 4.640 0.000 0.000 0.199 210 D C 1.770 178.065 176.300 -0.009 0.000 0.984 210 D CA 0.997 55.003 54.000 0.010 0.000 0.834 210 D CB -0.108 40.702 40.800 0.017 0.000 0.955 210 D HN 0.275 nan 8.370 nan 0.000 0.465 211 E N 0.165 120.362 120.200 -0.006 0.000 2.031 211 E HA -0.099 4.251 4.350 0.000 0.000 0.193 211 E C 2.387 178.900 176.600 -0.146 0.000 0.994 211 E CA 0.520 56.874 56.400 -0.077 0.000 0.800 211 E CB -0.001 29.671 29.700 -0.046 0.000 0.752 211 E HN 0.272 nan 8.360 nan 0.000 0.447 212 I N 0.675 121.188 120.570 -0.095 0.000 2.179 212 I HA -0.277 3.893 4.170 0.000 0.000 0.242 212 I C 2.566 178.647 176.117 -0.061 0.000 1.088 212 I CA 1.055 62.301 61.300 -0.090 0.000 1.357 212 I CB -0.275 37.720 38.000 -0.008 0.000 1.051 212 I HN 0.055 nan 8.210 nan 0.000 0.409 213 R N 0.750 121.230 120.500 -0.033 0.000 2.083 213 R HA -0.193 4.148 4.340 0.000 0.000 0.237 213 R C 2.461 178.744 176.300 -0.028 0.000 1.137 213 R CA 1.689 57.777 56.100 -0.020 0.000 0.951 213 R CB -0.517 29.779 30.300 -0.007 0.000 0.851 213 R HN 0.391 nan 8.270 nan 0.000 0.434 214 A N 1.071 123.867 122.820 -0.041 0.000 1.940 214 A HA -0.166 4.154 4.320 0.000 0.000 0.219 214 A C 2.136 179.686 177.584 -0.057 0.000 1.176 214 A CA 1.353 53.364 52.037 -0.044 0.000 0.631 214 A CB -0.483 18.488 19.000 -0.049 0.000 0.814 214 A HN 0.215 nan 8.150 nan 0.000 0.446 215 I N -0.726 119.790 120.570 -0.089 0.000 2.252 215 I HA -0.192 3.978 4.170 0.000 0.000 0.245 215 I C 2.322 178.406 176.117 -0.055 0.000 1.102 215 I CA 1.007 62.250 61.300 -0.095 0.000 1.385 215 I CB -0.320 37.589 38.000 -0.151 0.000 1.064 215 I HN 0.145 nan 8.210 nan 0.000 0.414 216 V N 0.781 120.673 119.914 -0.037 0.000 2.343 216 V HA -0.282 3.839 4.120 0.000 0.000 0.247 216 V C 2.049 178.143 176.094 0.001 0.000 1.051 216 V CA 1.962 64.259 62.300 -0.005 0.000 1.036 216 V CB -0.658 31.170 31.823 0.009 0.000 0.654 216 V HN 0.389 nan 8.190 nan 0.000 0.451 217 D N -0.279 120.117 120.400 -0.007 0.000 2.123 217 D HA -0.142 4.498 4.640 0.000 0.000 0.196 217 D C 2.270 178.567 176.300 -0.006 0.000 0.992 217 D CA 1.040 55.039 54.000 -0.002 0.000 0.833 217 D CB -0.153 40.644 40.800 -0.005 0.000 0.954 217 D HN 0.385 nan 8.370 nan 0.000 0.455 218 E N 0.326 120.516 120.200 -0.017 0.000 2.158 218 E HA 0.013 4.363 4.350 0.000 0.000 0.191 218 E C 2.040 178.627 176.600 -0.020 0.000 0.982 218 E CA 0.544 56.932 56.400 -0.020 0.000 0.823 218 E CB -0.200 29.482 29.700 -0.031 0.000 0.766 218 E HN 0.207 nan 8.360 nan 0.000 0.468 219 A N 1.518 124.325 122.820 -0.023 0.000 1.877 219 A HA -0.198 4.122 4.320 0.000 0.000 0.216 219 A C 2.064 179.649 177.584 0.002 0.000 1.186 219 A CA 1.488 53.510 52.037 -0.025 0.000 0.620 219 A CB -0.442 18.541 19.000 -0.028 0.000 0.822 219 A HN 0.185 nan 8.150 nan 0.000 0.443 220 E N -0.302 119.910 120.200 0.019 0.000 2.110 220 E HA -0.103 4.247 4.350 0.000 0.000 0.193 220 E C 2.276 178.889 176.600 0.023 0.000 0.988 220 E CA 0.821 57.242 56.400 0.034 0.000 0.804 220 E CB -0.301 29.422 29.700 0.038 0.000 0.745 220 E HN 0.607 nan 8.360 nan 0.000 0.458 221 A N 1.310 124.137 122.820 0.011 0.000 1.986 221 A HA -0.131 4.189 4.320 0.000 0.000 0.220 221 A C 2.163 179.750 177.584 0.005 0.000 1.171 221 A CA 1.686 53.726 52.037 0.006 0.000 0.640 221 A CB -0.336 18.663 19.000 -0.001 0.000 0.811 221 A HN 0.258 nan 8.150 nan 0.000 0.451 222 A N -1.218 121.604 122.820 0.002 0.000 2.415 222 A HA 0.386 4.707 4.320 0.000 0.000 0.248 222 A C 0.739 178.330 177.584 0.013 0.000 1.299 222 A CA 0.521 52.558 52.037 0.000 0.000 0.899 222 A CB -0.694 18.298 19.000 -0.014 0.000 0.997 222 A HN 0.856 nan 8.150 nan 0.000 0.506 223 N N -1.005 117.710 118.700 0.025 0.000 2.740 223 N HA -0.158 4.583 4.740 0.000 0.000 0.248 223 N C -0.130 175.416 175.510 0.060 0.000 1.062 223 N CA 1.418 54.493 53.050 0.043 0.000 0.704 223 N CB -1.613 36.898 38.487 0.040 0.000 0.968 223 N HN 0.601 nan 8.380 nan 0.000 0.547 224 T N -1.425 113.163 114.554 0.057 0.000 2.618 224 T HA 0.691 5.041 4.350 0.000 0.000 0.293 224 T C -1.479 173.291 174.700 0.117 0.000 1.093 224 T CA -0.034 62.112 62.100 0.076 0.000 1.061 224 T CB 0.501 69.343 68.868 -0.043 0.000 1.498 224 T HN 0.354 nan 8.240 nan 0.000 0.494 225 Y N -1.198 119.104 120.300 0.003 0.000 2.698 225 Y HA 0.867 5.418 4.550 0.000 0.000 0.332 225 Y C -1.299 174.601 175.900 -0.001 0.000 1.119 225 Y CA -1.292 56.810 58.100 0.005 0.000 1.109 225 Y CB 0.687 39.152 38.460 0.008 0.000 1.308 225 Y HN 0.350 nan 8.280 nan 0.000 0.499 226 V N 3.698 123.702 119.914 0.150 0.000 2.435 226 V HA 0.399 4.520 4.120 0.000 0.000 0.290 226 V C 0.006 176.228 176.094 0.214 0.000 1.030 226 V CA -0.865 61.471 62.300 0.060 0.000 0.881 226 V CB 1.296 33.147 31.823 0.047 0.000 0.983 226 V HN 0.825 nan 8.190 nan 0.000 0.445 227 M N 3.498 123.168 119.600 0.117 0.000 2.363 227 M HA 0.938 5.418 4.480 0.000 0.000 0.343 227 M C -0.514 175.859 176.300 0.122 0.000 1.165 227 M CA -0.503 54.893 55.300 0.161 0.000 1.046 227 M CB 1.873 34.561 32.600 0.147 0.000 1.648 227 M HN 0.556 nan 8.290 nan 0.000 0.452 228 A N 1.650 124.550 122.820 0.134 0.000 2.353 228 A HA 0.452 4.772 4.320 0.000 0.000 0.299 228 A C -1.369 176.318 177.584 0.172 0.000 1.089 228 A CA -0.642 51.484 52.037 0.148 0.000 0.736 228 A CB 0.507 19.577 19.000 0.117 0.000 1.195 228 A HN 1.024 nan 8.150 nan 0.000 0.447 229 H N 2.204 121.345 119.070 0.118 0.000 2.899 229 H HA 0.562 5.118 4.556 0.000 0.000 0.303 229 H C -0.043 175.279 175.328 -0.010 0.000 1.042 229 H CA 0.897 57.009 56.048 0.106 0.000 1.479 229 H CB 0.501 30.382 29.762 0.199 0.000 1.493 229 H HN 0.924 nan 8.280 nan 0.000 0.534 230 A N 5.001 127.619 122.820 -0.338 0.000 2.513 230 A HA 0.303 4.623 4.320 0.000 0.000 0.296 230 A C -1.371 175.993 177.584 -0.367 0.000 1.052 230 A CA -0.737 51.142 52.037 -0.262 0.000 0.714 230 A CB 0.491 19.466 19.000 -0.042 0.000 1.279 230 A HN 0.713 nan 8.150 nan 0.000 0.397 231 Y N 1.187 121.413 120.300 -0.124 0.000 2.265 231 Y HA 0.134 4.685 4.550 0.000 0.000 0.290 231 Y C 2.174 178.045 175.900 -0.048 0.000 1.137 231 Y CA 1.547 59.586 58.100 -0.102 0.000 1.147 231 Y CB -0.306 38.072 38.460 -0.136 0.000 1.104 231 Y HN 0.740 nan 8.280 nan 0.000 0.514 232 T N -1.517 113.117 114.554 0.133 0.000 2.868 232 T HA 0.308 4.658 4.350 0.000 0.000 0.292 232 T C 1.657 176.385 174.700 0.046 0.000 1.028 232 T CA -0.089 62.050 62.100 0.065 0.000 1.059 232 T CB 1.319 70.213 68.868 0.042 0.000 0.991 232 T HN 0.393 nan 8.240 nan 0.000 0.531 233 G N 0.351 109.166 108.800 0.025 0.000 2.442 233 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 233 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 233 G C 1.563 176.478 174.900 0.024 0.000 1.141 233 G CA 0.783 45.896 45.100 0.021 0.000 0.763 233 G HN 0.847 nan 8.290 nan 0.000 0.554 234 R N 0.458 120.971 120.500 0.021 0.000 2.073 234 R HA 0.001 4.341 4.340 0.000 0.000 0.234 234 R C 2.872 179.189 176.300 0.028 0.000 1.134 234 R CA 1.561 57.674 56.100 0.021 0.000 0.952 234 R CB -0.381 29.930 30.300 0.019 0.000 0.850 234 R HN 0.294 nan 8.270 nan 0.000 0.433 235 A N 0.741 123.582 122.820 0.035 0.000 1.930 235 A HA -0.093 4.228 4.320 0.000 0.000 0.217 235 A C 2.133 179.739 177.584 0.037 0.000 1.175 235 A CA 1.219 53.281 52.037 0.040 0.000 0.627 235 A CB -0.401 18.628 19.000 0.047 0.000 0.815 235 A HN 0.357 nan 8.150 nan 0.000 0.443 236 I N -0.255 120.337 120.570 0.037 0.000 2.252 236 I HA -0.251 3.919 4.170 0.000 0.000 0.245 236 I C 2.984 179.115 176.117 0.024 0.000 1.102 236 I CA 0.919 62.243 61.300 0.039 0.000 1.385 236 I CB -0.390 37.649 38.000 0.065 0.000 1.064 236 I HN 0.350 nan 8.210 nan 0.000 0.414 237 A N 2.096 124.929 122.820 0.021 0.000 1.859 237 A HA -0.260 4.060 4.320 0.000 0.000 0.217 237 A C 2.419 179.992 177.584 -0.018 0.000 1.198 237 A CA 2.353 54.393 52.037 0.004 0.000 0.629 237 A CB -0.797 18.212 19.000 0.014 0.000 0.830 237 A HN 0.520 nan 8.150 nan 0.000 0.446 238 R N -0.588 119.912 120.500 -0.000 0.000 2.092 238 R HA 0.117 4.458 4.340 0.000 0.000 0.231 238 R C 2.216 178.510 176.300 -0.010 0.000 1.119 238 R CA 1.359 57.458 56.100 -0.002 0.000 0.970 238 R CB -0.709 29.602 30.300 0.018 0.000 0.864 238 R HN 0.339 nan 8.270 nan 0.000 0.440 239 A N 1.659 124.482 122.820 0.005 0.000 1.877 239 A HA -0.075 4.246 4.320 0.000 0.000 0.216 239 A C 2.438 180.005 177.584 -0.029 0.000 1.186 239 A CA 1.663 53.706 52.037 0.011 0.000 0.620 239 A CB -0.581 18.441 19.000 0.037 0.000 0.822 239 A HN 0.169 nan 8.150 nan 0.000 0.443 240 V N -0.238 119.636 119.914 -0.066 0.000 2.358 240 V HA -0.232 3.888 4.120 0.000 0.000 0.246 240 V C 2.593 178.499 176.094 -0.312 0.000 1.047 240 V CA 2.127 64.332 62.300 -0.159 0.000 1.035 240 V CB -0.787 30.939 31.823 -0.161 0.000 0.658 240 V HN 0.513 nan 8.190 nan 0.000 0.452 241 R N -0.948 119.395 120.500 -0.261 0.000 2.127 241 R HA -0.172 4.168 4.340 0.000 0.000 0.238 241 R C 2.078 178.318 176.300 -0.101 0.000 1.134 241 R CA 1.746 57.715 56.100 -0.218 0.000 0.975 241 R CB -0.467 29.781 30.300 -0.087 0.000 0.865 241 R HN 0.475 nan 8.270 nan 0.000 0.447 242 C N -0.863 118.399 119.300 -0.065 0.000 2.626 242 C HA 0.229 4.689 4.460 0.000 0.000 0.266 242 C C 1.364 176.345 174.990 -0.015 0.000 1.317 242 C CA 0.572 59.576 59.018 -0.023 0.000 1.716 242 C CB -0.260 27.476 27.740 -0.007 0.000 1.819 242 C HN 0.800 nan 8.230 nan 0.000 0.578 243 G N 0.580 109.359 108.800 -0.034 0.000 2.143 243 G HA2 -0.144 3.816 3.960 0.000 0.000 0.175 243 G HA3 -0.144 3.816 3.960 0.000 0.000 0.175 243 G C 0.108 175.027 174.900 0.031 0.000 1.004 243 G CA 0.204 45.306 45.100 0.004 0.000 0.671 243 G HN 0.924 nan 8.290 nan 0.000 0.512 244 V N -1.225 118.704 119.914 0.025 0.000 2.775 244 V HA 0.721 4.842 4.120 0.000 0.000 0.299 244 V C 1.382 177.529 176.094 0.088 0.000 1.062 244 V CA 0.622 62.964 62.300 0.070 0.000 1.063 244 V CB 1.561 33.426 31.823 0.069 0.000 0.994 244 V HN 0.383 nan 8.190 nan 0.000 0.483 245 R N 2.376 122.964 120.500 0.146 0.000 2.146 245 R HA 0.169 4.510 4.340 0.000 0.000 0.206 245 R C 0.853 177.255 176.300 0.171 0.000 1.049 245 R CA 0.989 57.172 56.100 0.137 0.000 1.029 245 R CB 0.167 30.518 30.300 0.085 0.000 0.949 245 R HN 0.984 nan 8.270 nan 0.000 0.471 246 T N -1.021 113.625 114.554 0.153 0.000 2.841 246 T HA 0.485 4.835 4.350 0.000 0.000 0.283 246 T C -0.325 174.435 174.700 0.099 0.000 1.000 246 T CA -0.919 61.260 62.100 0.131 0.000 0.977 246 T CB 1.699 70.592 68.868 0.042 0.000 0.979 246 T HN -0.103 nan 8.240 nan 0.000 0.446 247 I N 3.125 123.728 120.570 0.055 0.000 2.354 247 I HA 0.390 4.560 4.170 0.000 0.000 0.292 247 I C 0.219 176.317 176.117 -0.031 0.000 0.989 247 I CA -0.733 60.579 61.300 0.021 0.000 1.188 247 I CB 1.660 39.666 38.000 0.010 0.000 1.342 247 I HN 0.750 nan 8.210 nan 0.000 0.457 248 E N 6.405 126.578 120.200 -0.045 0.000 2.266 248 E HA 0.315 4.665 4.350 0.000 0.000 0.277 248 E C 0.462 176.866 176.600 -0.325 0.000 1.018 248 E CA -0.349 55.921 56.400 -0.216 0.000 0.840 248 E CB 1.118 30.739 29.700 -0.132 0.000 1.082 248 E HN 0.534 nan 8.360 nan 0.000 0.395 249 H N 1.875 120.859 119.070 -0.144 0.000 1.919 249 H HA -0.287 4.269 4.556 0.000 0.000 0.090 249 H C 1.100 176.435 175.328 0.012 0.000 0.609 249 H CA 1.540 57.536 56.048 -0.086 0.000 1.845 249 H CB -1.437 28.161 29.762 -0.273 0.000 2.174 249 H HN 0.858 nan 8.280 nan 0.000 0.951 250 G N 1.746 110.612 108.800 0.110 0.000 2.198 250 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 250 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 250 G C 0.695 175.755 174.900 0.267 0.000 1.025 250 G CA 1.181 46.401 45.100 0.199 0.000 0.769 250 G HN 0.620 nan 8.290 nan 0.000 0.507 251 N N -0.274 118.589 118.700 0.272 0.000 2.289 251 N HA 0.010 4.750 4.740 0.000 0.000 0.184 251 N C 1.596 177.115 175.510 0.015 0.000 1.016 251 N CA 1.154 54.272 53.050 0.114 0.000 0.872 251 N CB -0.093 38.378 38.487 -0.027 0.000 0.973 251 N HN 0.585 nan 8.380 nan 0.000 0.433 252 L N 0.836 122.086 121.223 0.046 0.000 3.108 252 L HA 0.313 4.653 4.340 0.000 0.000 0.251 252 L C -0.398 176.458 176.870 -0.023 0.000 1.315 252 L CA -0.548 54.280 54.840 -0.020 0.000 1.048 252 L CB -0.066 41.975 42.059 -0.029 0.000 1.432 252 L HN -0.120 nan 8.230 nan 0.000 0.543 253 V N -1.966 117.913 119.914 -0.059 0.000 2.843 253 V HA 0.130 4.250 4.120 0.000 0.000 0.305 253 V C 0.168 176.193 176.094 -0.114 0.000 1.065 253 V CA -0.756 61.487 62.300 -0.096 0.000 1.116 253 V CB 0.310 31.982 31.823 -0.252 0.000 0.968 253 V HN 0.429 nan 8.190 nan 0.000 0.487 254 D N 2.129 122.484 120.400 -0.076 0.000 2.440 254 D HA 0.304 4.944 4.640 0.000 0.000 0.258 254 D C 0.950 177.204 176.300 -0.077 0.000 1.092 254 D CA -0.501 53.455 54.000 -0.073 0.000 1.016 254 D CB 0.668 41.444 40.800 -0.041 0.000 1.141 254 D HN 0.620 nan 8.370 nan 0.000 0.552 255 E N 0.078 120.238 120.200 -0.065 0.000 2.274 255 E HA -0.155 4.195 4.350 0.000 0.000 0.194 255 E C 1.730 178.320 176.600 -0.016 0.000 0.996 255 E CA 0.840 57.209 56.400 -0.052 0.000 0.840 255 E CB -0.491 29.180 29.700 -0.050 0.000 0.772 255 E HN 0.486 nan 8.360 nan 0.000 0.491 256 A N 2.087 124.902 122.820 -0.008 0.000 1.902 256 A HA 0.017 4.337 4.320 0.000 0.000 0.217 256 A C 2.520 180.122 177.584 0.031 0.000 1.181 256 A CA 2.158 54.202 52.037 0.012 0.000 0.623 256 A CB -0.676 18.329 19.000 0.008 0.000 0.818 256 A HN 0.391 nan 8.150 nan 0.000 0.443 257 A N -0.210 122.626 122.820 0.025 0.000 1.873 257 A HA 0.228 4.548 4.320 0.000 0.000 0.215 257 A C 2.530 180.162 177.584 0.081 0.000 1.186 257 A CA 1.949 54.015 52.037 0.047 0.000 0.616 257 A CB -1.101 17.922 19.000 0.039 0.000 0.823 257 A HN 1.058 nan 8.150 nan 0.000 0.442 258 A N -0.057 122.803 122.820 0.067 0.000 1.892 258 A HA -0.239 4.081 4.320 0.000 0.000 0.218 258 A C 2.148 179.811 177.584 0.132 0.000 1.188 258 A CA 2.196 54.304 52.037 0.118 0.000 0.631 258 A CB -0.571 18.442 19.000 0.023 0.000 0.822 258 A HN 0.549 nan 8.150 nan 0.000 0.447 259 K N -0.943 119.510 120.400 0.089 0.000 2.044 259 K HA -0.196 4.124 4.320 0.000 0.000 0.210 259 K C 1.933 178.624 176.600 0.152 0.000 1.049 259 K CA 1.785 58.137 56.287 0.109 0.000 0.927 259 K CB -0.348 32.191 32.500 0.065 0.000 0.713 259 K HN 0.340 nan 8.250 nan 0.000 0.443 260 L N 1.154 122.456 121.223 0.133 0.000 2.079 260 L HA -0.162 4.178 4.340 0.000 0.000 0.210 260 L C 2.313 179.315 176.870 0.221 0.000 1.081 260 L CA 1.589 56.536 54.840 0.180 0.000 0.752 260 L CB -0.264 41.878 42.059 0.138 0.000 0.896 260 L HN 0.313 nan 8.230 nan 0.000 0.433 261 M N -1.793 117.903 119.600 0.160 0.000 2.086 261 M HA -0.266 4.214 4.480 0.000 0.000 0.261 261 M C 2.353 178.719 176.300 0.110 0.000 1.067 261 M CA 2.007 57.385 55.300 0.129 0.000 1.116 261 M CB -0.406 32.273 32.600 0.132 0.000 1.348 261 M HN 0.471 nan 8.290 nan 0.000 0.407 262 H N 0.049 119.143 119.070 0.039 0.000 2.319 262 H HA -0.175 4.381 4.556 0.000 0.000 0.299 262 H C 1.771 177.088 175.328 -0.019 0.000 1.092 262 H CA 2.400 58.444 56.048 -0.007 0.000 1.302 262 H CB -0.058 29.706 29.762 0.004 0.000 1.373 262 H HN 0.420 nan 8.280 nan 0.000 0.497 263 E N -1.078 119.071 120.200 -0.086 0.000 2.077 263 E HA -0.187 4.163 4.350 0.000 0.000 0.193 263 E C 1.603 178.058 176.600 -0.242 0.000 0.989 263 E CA 1.331 57.613 56.400 -0.196 0.000 0.800 263 E CB -0.024 29.619 29.700 -0.094 0.000 0.746 263 E HN 0.694 nan 8.360 nan 0.000 0.452 264 H N -1.583 117.421 119.070 -0.110 0.000 2.551 264 H HA 0.154 4.710 4.556 0.000 0.000 0.266 264 H C 0.943 176.194 175.328 -0.128 0.000 0.977 264 H CA 0.705 56.699 56.048 -0.089 0.000 1.163 264 H CB 0.773 30.510 29.762 -0.042 0.000 1.381 264 H HN 0.303 nan 8.280 nan 0.000 0.581 265 G N -0.023 108.709 108.800 -0.113 0.000 2.160 265 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 265 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 265 G C 0.192 174.917 174.900 -0.292 0.000 1.022 265 G CA 0.138 45.104 45.100 -0.223 0.000 0.741 265 G HN 0.655 nan 8.290 nan 0.000 0.508 266 A N -0.341 122.372 122.820 -0.179 0.000 2.331 266 A HA 0.818 5.138 4.320 0.000 0.000 0.283 266 A C 0.249 177.694 177.584 -0.231 0.000 1.142 266 A CA -0.484 51.478 52.037 -0.124 0.000 0.812 266 A CB 0.483 19.483 19.000 -0.000 0.000 1.074 266 A HN 0.578 nan 8.150 nan 0.000 0.497 267 F N 1.125 121.029 119.950 -0.076 0.000 2.378 267 F HA 0.495 5.022 4.527 0.000 0.000 0.319 267 F C 0.471 176.183 175.800 -0.148 0.000 1.155 267 F CA -0.344 57.592 58.000 -0.106 0.000 1.157 267 F CB 1.024 39.952 39.000 -0.119 0.000 1.252 267 F HN 0.294 nan 8.300 nan 0.000 0.550 268 V N 1.107 121.002 119.914 -0.031 0.000 2.735 268 V HA 0.487 4.607 4.120 0.000 0.000 0.310 268 V C -0.723 175.287 176.094 -0.140 0.000 1.061 268 V CA -0.904 61.274 62.300 -0.204 0.000 0.913 268 V CB 1.820 33.242 31.823 -0.668 0.000 1.005 268 V HN 0.480 nan 8.190 nan 0.000 0.428 269 V N 5.068 124.906 119.914 -0.127 0.000 2.289 269 V HA 0.335 4.456 4.120 0.000 0.000 0.272 269 V C -2.427 173.570 176.094 -0.162 0.000 1.026 269 V CA -1.685 60.546 62.300 -0.114 0.000 0.807 269 V CB 1.284 33.070 31.823 -0.062 0.000 1.044 269 V HN 0.740 nan 8.190 nan 0.000 0.443 270 P HA 0.185 nan 4.420 nan 0.000 0.269 270 P C 0.315 177.554 177.300 -0.101 0.000 1.215 270 P CA 0.240 63.313 63.100 -0.045 0.000 0.780 270 P CB 0.432 32.135 31.700 0.004 0.000 0.898 271 T N -1.659 112.908 114.554 0.021 0.000 3.732 271 T HA 0.301 4.651 4.350 0.000 0.000 0.234 271 T C 0.890 175.627 174.700 0.062 0.000 1.146 271 T CA -0.431 61.633 62.100 -0.059 0.000 1.454 271 T CB -1.113 67.689 68.868 -0.110 0.000 0.910 271 T HN 0.065 nan 8.240 nan 0.000 0.640 272 L N 0.202 121.471 121.223 0.078 0.000 2.141 272 L HA -0.007 4.333 4.340 0.000 0.000 0.209 272 L C 2.736 179.676 176.870 0.117 0.000 1.094 272 L CA 0.712 55.677 54.840 0.208 0.000 0.763 272 L CB -0.575 41.543 42.059 0.098 0.000 0.908 272 L HN 0.424 nan 8.230 nan 0.000 0.437 273 V N -0.486 119.408 119.914 -0.034 0.000 2.469 273 V HA -0.333 3.787 4.120 0.000 0.000 0.251 273 V C 2.569 178.617 176.094 -0.077 0.000 1.064 273 V CA 2.571 64.843 62.300 -0.047 0.000 1.066 273 V CB -0.170 31.622 31.823 -0.051 0.000 0.667 273 V HN 0.537 nan 8.190 nan 0.000 0.461 274 T N -1.264 113.174 114.554 -0.192 0.000 2.915 274 T HA -0.151 4.200 4.350 0.000 0.000 0.269 274 T C 1.475 175.989 174.700 -0.310 0.000 1.071 274 T CA 1.900 63.828 62.100 -0.286 0.000 1.132 274 T CB -0.266 68.364 68.868 -0.397 0.000 0.878 274 T HN 0.734 nan 8.240 nan 0.000 0.479 275 Y N 0.963 121.261 120.300 -0.003 0.000 2.365 275 Y HA 0.144 4.694 4.550 0.000 0.000 0.293 275 Y C 2.350 178.217 175.900 -0.054 0.000 1.119 275 Y CA 0.323 58.410 58.100 -0.023 0.000 1.203 275 Y CB -0.264 38.178 38.460 -0.030 0.000 1.026 275 Y HN 0.198 nan 8.280 nan 0.000 0.549 276 D N 0.099 120.530 120.400 0.053 0.000 2.144 276 D HA -0.117 4.523 4.640 0.000 0.000 0.200 276 D C 2.238 178.458 176.300 -0.134 0.000 0.978 276 D CA 1.351 55.321 54.000 -0.050 0.000 0.833 276 D CB -0.390 40.364 40.800 -0.077 0.000 0.961 276 D HN 0.316 nan 8.370 nan 0.000 0.470 277 A N 0.467 123.218 122.820 -0.114 0.000 1.898 277 A HA -0.050 4.270 4.320 0.000 0.000 0.216 277 A C 2.240 179.828 177.584 0.006 0.000 1.181 277 A CA 0.731 52.727 52.037 -0.069 0.000 0.620 277 A CB -0.698 18.353 19.000 0.085 0.000 0.819 277 A HN 0.202 nan 8.150 nan 0.000 0.442 278 L N -0.757 120.474 121.223 0.013 0.000 2.376 278 L HA -0.071 4.270 4.340 0.000 0.000 0.219 278 L C 2.878 179.739 176.870 -0.015 0.000 1.133 278 L CA 0.483 55.342 54.840 0.033 0.000 0.816 278 L CB -0.380 41.705 42.059 0.044 0.000 0.933 278 L HN 0.462 nan 8.230 nan 0.000 0.449 279 A N 0.385 123.171 122.820 -0.056 0.000 1.841 279 A HA -0.203 4.117 4.320 0.000 0.000 0.214 279 A C 2.293 179.771 177.584 -0.177 0.000 1.195 279 A CA 1.598 53.580 52.037 -0.091 0.000 0.611 279 A CB -0.262 18.686 19.000 -0.086 0.000 0.835 279 A HN 0.156 nan 8.150 nan 0.000 0.443 280 K N -0.453 119.749 120.400 -0.331 0.000 2.001 280 K HA -0.049 4.271 4.320 0.000 0.000 0.208 280 K C 0.611 176.872 176.600 -0.566 0.000 1.048 280 K CA 1.504 57.448 56.287 -0.573 0.000 0.932 280 K CB -0.085 31.812 32.500 -1.004 0.000 0.715 280 K HN 0.691 nan 8.250 nan 0.000 0.437 281 H N -1.460 117.556 119.070 -0.091 0.000 2.505 281 H HA 0.319 4.875 4.556 0.000 0.000 0.260 281 H C 0.926 176.197 175.328 -0.096 0.000 1.232 281 H CA 0.083 56.005 56.048 -0.210 0.000 0.991 281 H CB 0.386 29.938 29.762 -0.349 0.000 1.729 281 H HN 0.257 nan 8.280 nan 0.000 0.561 282 G N 0.983 109.783 108.800 0.000 0.000 2.607 282 G HA2 -0.090 3.870 3.960 0.000 0.000 0.215 282 G HA3 -0.090 3.870 3.960 0.000 0.000 0.215 282 G C 1.629 176.558 174.900 0.049 0.000 1.275 282 G CA 0.763 45.890 45.100 0.045 0.000 0.842 282 G HN 0.441 nan 8.290 nan 0.000 0.555 283 A N 0.134 122.962 122.820 0.013 0.000 2.172 283 A HA 0.086 4.406 4.320 0.000 0.000 0.216 283 A C 2.062 179.650 177.584 0.008 0.000 1.154 283 A CA 1.832 53.879 52.037 0.016 0.000 0.701 283 A CB -0.331 18.671 19.000 0.003 0.000 0.789 283 A HN 0.550 nan 8.150 nan 0.000 0.465 284 E N -1.090 119.086 120.200 -0.040 0.000 2.107 284 E HA -0.118 4.232 4.350 0.000 0.000 0.191 284 E C 0.350 176.917 176.600 -0.055 0.000 0.982 284 E CA 0.835 57.166 56.400 -0.114 0.000 0.809 284 E CB -0.095 29.449 29.700 -0.260 0.000 0.756 284 E HN 0.528 nan 8.360 nan 0.000 0.459 285 F N -0.118 119.875 119.950 0.071 0.000 2.645 285 F HA 0.332 4.859 4.527 0.000 0.000 0.300 285 F C 1.257 177.074 175.800 0.028 0.000 1.115 285 F CA 0.482 58.512 58.000 0.050 0.000 1.355 285 F CB 0.768 39.806 39.000 0.065 0.000 1.026 285 F HN 0.188 nan 8.300 nan 0.000 0.536 286 G N 0.654 109.563 108.800 0.182 0.000 2.132 286 G HA2 -0.300 3.660 3.960 0.000 0.000 0.234 286 G HA3 -0.300 3.660 3.960 0.000 0.000 0.234 286 G C 0.344 175.286 174.900 0.071 0.000 0.989 286 G CA -0.076 45.087 45.100 0.104 0.000 0.676 286 G HN 0.307 nan 8.290 nan 0.000 0.522 287 M N 1.935 121.584 119.600 0.081 0.000 2.146 287 M HA 0.411 4.891 4.480 0.000 0.000 0.357 287 M C -1.742 174.586 176.300 0.047 0.000 1.261 287 M CA -1.930 53.404 55.300 0.056 0.000 1.106 287 M CB 0.799 33.440 32.600 0.069 0.000 1.612 287 M HN -0.027 nan 8.290 nan 0.000 0.470 288 P HA -0.008 nan 4.420 nan 0.000 0.263 288 P C -2.447 174.875 177.300 0.036 0.000 1.168 288 P CA -0.618 62.504 63.100 0.037 0.000 0.759 288 P CB -0.380 31.345 31.700 0.043 0.000 0.782 289 P HA -0.179 nan 4.420 nan 0.000 0.219 289 P C 1.250 178.563 177.300 0.021 0.000 1.146 289 P CA 1.488 64.601 63.100 0.021 0.000 0.808 289 P CB -0.066 31.643 31.700 0.015 0.000 0.779 290 E N -1.214 119.002 120.200 0.026 0.000 2.474 290 E HA 0.058 4.408 4.350 0.000 0.000 0.194 290 E C 1.354 177.975 176.600 0.035 0.000 1.041 290 E CA 0.590 57.005 56.400 0.025 0.000 0.874 290 E CB -0.571 29.143 29.700 0.025 0.000 0.914 290 E HN 0.077 nan 8.360 nan 0.000 0.498 291 S N 0.607 116.335 115.700 0.048 0.000 2.406 291 S HA -0.023 4.448 4.470 0.000 0.000 0.224 291 S C 1.949 176.580 174.600 0.052 0.000 1.030 291 S CA 0.898 59.136 58.200 0.064 0.000 0.958 291 S CB 0.091 63.341 63.200 0.083 0.000 0.811 291 S HN 0.269 nan 8.310 nan 0.000 0.489 292 V N 1.595 121.532 119.914 0.038 0.000 2.970 292 V HA 0.037 4.157 4.120 0.000 0.000 0.260 292 V C 2.327 178.427 176.094 0.009 0.000 1.100 292 V CA 1.169 63.485 62.300 0.026 0.000 1.122 292 V CB -1.330 30.504 31.823 0.017 0.000 0.721 292 V HN 0.453 nan 8.190 nan 0.000 0.483 293 A N 0.111 122.935 122.820 0.007 0.000 2.014 293 A HA -0.086 4.234 4.320 0.000 0.000 0.218 293 A C 2.298 179.871 177.584 -0.017 0.000 1.163 293 A CA 1.326 53.359 52.037 -0.007 0.000 0.652 293 A CB -0.304 18.694 19.000 -0.004 0.000 0.808 293 A HN 0.510 nan 8.150 nan 0.000 0.449 294 K N -0.865 119.529 120.400 -0.010 0.000 2.400 294 K HA 0.129 4.450 4.320 0.000 0.000 0.194 294 K C 1.410 177.976 176.600 -0.058 0.000 1.033 294 K CA 0.484 56.751 56.287 -0.034 0.000 1.021 294 K CB 0.163 32.656 32.500 -0.013 0.000 0.808 294 K HN 0.255 nan 8.250 nan 0.000 0.505 295 V N 0.674 120.578 119.914 -0.016 0.000 3.129 295 V HA -0.034 4.086 4.120 0.000 0.000 0.259 295 V C 1.883 177.952 176.094 -0.040 0.000 1.116 295 V CA 1.152 63.456 62.300 0.008 0.000 1.127 295 V CB 0.046 31.916 31.823 0.077 0.000 0.742 295 V HN 0.279 nan 8.190 nan 0.000 0.474 296 A N 0.498 123.286 122.820 -0.054 0.000 1.902 296 A HA -0.199 4.121 4.320 0.000 0.000 0.217 296 A C 2.533 180.055 177.584 -0.103 0.000 1.181 296 A CA 2.423 54.420 52.037 -0.067 0.000 0.623 296 A CB -0.732 18.235 19.000 -0.056 0.000 0.818 296 A HN 0.754 nan 8.150 nan 0.000 0.443 297 S N -0.080 115.541 115.700 -0.132 0.000 2.395 297 S HA -0.091 4.379 4.470 0.000 0.000 0.225 297 S C 1.710 176.169 174.600 -0.234 0.000 1.027 297 S CA 1.328 59.431 58.200 -0.163 0.000 0.965 297 S CB -1.092 62.014 63.200 -0.158 0.000 0.812 297 S HN 0.767 nan 8.310 nan 0.000 0.482 298 V N 1.598 121.308 119.914 -0.340 0.000 2.871 298 V HA -0.074 4.046 4.120 0.000 0.000 0.256 298 V C 2.598 178.387 176.094 -0.510 0.000 1.082 298 V CA 1.108 63.099 62.300 -0.516 0.000 1.105 298 V CB -1.589 29.727 31.823 -0.844 0.000 0.713 298 V HN 0.681 nan 8.190 nan 0.000 0.473 299 Q N 0.098 119.669 119.800 -0.381 0.000 2.245 299 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 299 Q C 2.064 177.971 176.000 -0.154 0.000 0.955 299 Q CA 0.990 56.646 55.803 -0.245 0.000 0.870 299 Q CB -0.455 28.229 28.738 -0.090 0.000 0.945 299 Q HN 0.562 nan 8.270 nan 0.000 0.461 300 Q N 1.877 121.589 119.800 -0.146 0.000 1.935 300 Q HA -0.177 4.163 4.340 0.000 0.000 0.212 300 Q C 1.732 177.670 176.000 -0.103 0.000 1.008 300 Q CA 1.778 57.516 55.803 -0.108 0.000 0.868 300 Q CB -0.500 28.175 28.738 -0.106 0.000 0.946 300 Q HN 0.276 nan 8.270 nan 0.000 0.418 301 K N 0.540 120.866 120.400 -0.123 0.000 2.574 301 K HA 0.008 4.328 4.320 0.000 0.000 0.193 301 K C 1.786 178.328 176.600 -0.097 0.000 1.035 301 K CA 0.636 56.859 56.287 -0.107 0.000 0.982 301 K CB -0.631 31.801 32.500 -0.113 0.000 0.795 301 K HN 0.417 nan 8.250 nan 0.000 0.491 302 G N 0.490 109.223 108.800 -0.112 0.000 2.433 302 G HA2 -0.280 3.681 3.960 0.000 0.000 0.216 302 G HA3 -0.280 3.681 3.960 0.000 0.000 0.216 302 G C 1.513 176.404 174.900 -0.015 0.000 1.186 302 G CA 0.540 45.595 45.100 -0.075 0.000 0.779 302 G HN 0.253 nan 8.290 nan 0.000 0.543 303 R N 0.002 120.491 120.500 -0.019 0.000 2.075 303 R HA 0.032 4.372 4.340 0.000 0.000 0.232 303 R C 2.508 178.803 176.300 -0.008 0.000 1.126 303 R CA 1.214 57.313 56.100 -0.001 0.000 0.963 303 R CB -0.277 30.020 30.300 -0.005 0.000 0.858 303 R HN 0.496 nan 8.270 nan 0.000 0.435 304 E N 0.329 120.510 120.200 -0.033 0.000 2.118 304 E HA -0.200 4.150 4.350 0.000 0.000 0.195 304 E C 1.771 178.330 176.600 -0.068 0.000 0.992 304 E CA 1.648 58.019 56.400 -0.047 0.000 0.804 304 E CB 0.083 29.746 29.700 -0.061 0.000 0.741 304 E HN 0.367 nan 8.360 nan 0.000 0.458 305 S N 0.300 115.952 115.700 -0.079 0.000 2.382 305 S HA -0.165 4.305 4.470 0.000 0.000 0.228 305 S C 2.004 176.542 174.600 -0.103 0.000 1.027 305 S CA 0.688 58.788 58.200 -0.167 0.000 0.991 305 S CB -0.380 62.752 63.200 -0.113 0.000 0.823 305 S HN 0.161 nan 8.310 nan 0.000 0.469 306 L N 2.082 123.343 121.223 0.064 0.000 2.051 306 L HA -0.116 4.225 4.340 0.000 0.000 0.214 306 L C 2.717 179.643 176.870 0.094 0.000 1.076 306 L CA 1.883 56.813 54.840 0.150 0.000 0.758 306 L CB -1.187 40.931 42.059 0.098 0.000 0.890 306 L HN 0.423 nan 8.230 nan 0.000 0.433 307 E N -0.843 119.368 120.200 0.018 0.000 2.051 307 E HA -0.196 4.154 4.350 0.000 0.000 0.192 307 E C 2.297 178.880 176.600 -0.028 0.000 0.991 307 E CA 1.201 57.601 56.400 -0.000 0.000 0.799 307 E CB -0.126 29.563 29.700 -0.018 0.000 0.748 307 E HN 0.452 nan 8.360 nan 0.000 0.449 308 I N 0.291 120.798 120.570 -0.105 0.000 2.208 308 I HA -0.298 3.872 4.170 0.000 0.000 0.245 308 I C 1.983 178.030 176.117 -0.115 0.000 1.097 308 I CA 1.254 62.456 61.300 -0.165 0.000 1.363 308 I CB -0.433 37.388 38.000 -0.298 0.000 1.051 308 I HN 0.164 nan 8.210 nan 0.000 0.413 309 Y N 1.021 121.318 120.300 -0.005 0.000 2.200 309 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 309 Y C 2.736 178.630 175.900 -0.010 0.000 1.137 309 Y CA 0.936 59.036 58.100 -0.000 0.000 1.163 309 Y CB -0.997 37.471 38.460 0.013 0.000 0.988 309 Y HN 0.091 nan 8.280 nan 0.000 0.518 310 A N 0.405 123.315 122.820 0.151 0.000 1.877 310 A HA -0.205 4.115 4.320 0.000 0.000 0.216 310 A C 2.124 179.720 177.584 0.019 0.000 1.186 310 A CA 1.891 53.972 52.037 0.073 0.000 0.620 310 A CB -0.737 18.298 19.000 0.058 0.000 0.822 310 A HN 0.411 nan 8.150 nan 0.000 0.443 311 N N 0.512 119.213 118.700 0.001 0.000 2.104 311 N HA -0.108 4.632 4.740 0.000 0.000 0.190 311 N C 1.650 177.119 175.510 -0.069 0.000 1.024 311 N CA 1.676 54.706 53.050 -0.033 0.000 0.853 311 N CB -0.535 37.930 38.487 -0.037 0.000 1.008 311 N HN 0.470 nan 8.380 nan 0.000 0.424 312 A N -0.254 122.532 122.820 -0.057 0.000 2.208 312 A HA 0.366 4.686 4.320 0.000 0.000 0.209 312 A C 1.273 178.708 177.584 -0.249 0.000 1.161 312 A CA 0.779 52.748 52.037 -0.112 0.000 0.782 312 A CB -0.456 18.535 19.000 -0.016 0.000 0.816 312 A HN 0.333 nan 8.150 nan 0.000 0.477 313 G N -0.707 108.012 108.800 -0.134 0.000 2.256 313 G HA2 -0.145 3.816 3.960 0.000 0.000 0.272 313 G HA3 -0.145 3.816 3.960 0.000 0.000 0.272 313 G C -0.089 174.845 174.900 0.057 0.000 1.076 313 G CA 0.138 45.168 45.100 -0.116 0.000 0.882 313 G HN 0.864 nan 8.290 nan 0.000 0.497 314 V N -0.094 119.875 119.914 0.091 0.000 2.407 314 V HA 0.405 4.526 4.120 0.000 0.000 0.278 314 V C 0.889 176.992 176.094 0.014 0.000 1.037 314 V CA -0.916 61.436 62.300 0.087 0.000 0.900 314 V CB 1.475 33.380 31.823 0.138 0.000 0.983 314 V HN 0.389 nan 8.190 nan 0.000 0.459 315 K N 4.493 124.863 120.400 -0.049 0.000 2.448 315 K HA 0.339 4.659 4.320 0.000 0.000 0.278 315 K C -0.339 176.286 176.600 0.043 0.000 1.009 315 K CA 0.679 56.967 56.287 0.001 0.000 0.995 315 K CB 0.324 32.809 32.500 -0.024 0.000 0.917 315 K HN 0.601 nan 8.250 nan 0.000 0.481 316 M N 1.940 121.578 119.600 0.064 0.000 2.190 316 M HA 0.332 4.812 4.480 0.000 0.000 0.312 316 M C 0.013 176.356 176.300 0.072 0.000 0.990 316 M CA -0.642 54.670 55.300 0.020 0.000 0.927 316 M CB 2.240 34.842 32.600 0.003 0.000 1.571 316 M HN 0.734 nan 8.290 nan 0.000 0.427 317 G N 1.767 110.598 108.800 0.051 0.000 2.410 317 G HA2 0.575 4.535 3.960 0.000 0.000 0.330 317 G HA3 0.575 4.535 3.960 0.000 0.000 0.330 317 G C -1.403 173.548 174.900 0.086 0.000 1.142 317 G CA -0.484 44.660 45.100 0.073 0.000 0.902 317 G HN 0.614 nan 8.290 nan 0.000 0.491 318 F N 1.137 121.074 119.950 -0.022 0.000 2.538 318 F HA 0.502 5.029 4.527 0.000 0.000 0.371 318 F C 0.720 176.494 175.800 -0.043 0.000 1.087 318 F CA 0.698 58.664 58.000 -0.056 0.000 1.250 318 F CB 0.901 39.866 39.000 -0.058 0.000 1.110 318 F HN 0.534 nan 8.300 nan 0.000 0.570 319 G N 2.886 111.423 108.800 -0.438 0.000 2.719 319 G HA2 0.420 4.380 3.960 0.000 0.000 0.298 319 G HA3 0.420 4.380 3.960 0.000 0.000 0.298 319 G C -0.636 174.004 174.900 -0.433 0.000 1.411 319 G CA -0.142 44.798 45.100 -0.266 0.000 0.991 319 G HN 0.772 nan 8.290 nan 0.000 0.509 320 S N 0.485 116.048 115.700 -0.228 0.000 2.655 320 S HA 0.196 4.667 4.470 0.000 0.000 0.231 320 S C 0.846 175.376 174.600 -0.118 0.000 1.044 320 S CA 1.155 59.235 58.200 -0.200 0.000 0.910 320 S CB 0.037 63.166 63.200 -0.120 0.000 0.833 320 S HN 0.864 nan 8.310 nan 0.000 0.581 321 D N 0.592 120.990 120.400 -0.003 0.000 2.800 321 D HA -0.110 4.531 4.640 0.000 0.000 0.232 321 D C -0.915 175.396 176.300 0.018 0.000 1.137 321 D CA 0.323 54.394 54.000 0.119 0.000 0.718 321 D CB -2.004 38.829 40.800 0.055 0.000 1.084 321 D HN 0.536 nan 8.370 nan 0.000 0.432 322 L N 0.128 121.292 121.223 -0.099 0.000 2.371 322 L HA 0.467 4.807 4.340 0.000 0.000 0.272 322 L C 0.662 177.256 176.870 -0.460 0.000 1.124 322 L CA -0.494 54.202 54.840 -0.240 0.000 0.816 322 L CB 0.900 42.814 42.059 -0.242 0.000 1.129 322 L HN 0.025 nan 8.230 nan 0.000 0.448 323 L N 2.321 123.381 121.223 -0.272 0.000 2.346 323 L HA 0.737 5.077 4.340 0.000 0.000 0.274 323 L C 0.832 177.637 176.870 -0.108 0.000 1.007 323 L CA -0.564 54.171 54.840 -0.175 0.000 0.818 323 L CB 1.489 43.511 42.059 -0.062 0.000 1.284 323 L HN 0.852 nan 8.230 nan 0.000 0.424 324 G N 2.121 110.930 108.800 0.015 0.000 2.566 324 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 324 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 324 G C 0.689 175.577 174.900 -0.021 0.000 1.225 324 G CA 0.423 45.519 45.100 -0.007 0.000 0.966 324 G HN 0.844 nan 8.290 nan 0.000 0.560 325 E N 0.438 120.476 120.200 -0.270 0.000 2.418 325 E HA 0.026 4.377 4.350 0.000 0.000 0.197 325 E C 2.492 178.946 176.600 -0.243 0.000 1.026 325 E CA 1.203 57.404 56.400 -0.331 0.000 0.862 325 E CB -0.178 29.137 29.700 -0.640 0.000 0.799 325 E HN 0.663 nan 8.360 nan 0.000 0.518 326 M N 0.566 120.092 119.600 -0.124 0.000 2.700 326 M HA -0.023 4.457 4.480 0.000 0.000 0.249 326 M C 1.319 177.628 176.300 0.015 0.000 1.082 326 M CA 0.660 56.016 55.300 0.094 0.000 1.077 326 M CB -0.458 32.309 32.600 0.278 0.000 1.477 326 M HN 0.140 nan 8.290 nan 0.000 0.529 327 H N 0.027 119.063 119.070 -0.056 0.000 2.457 327 H HA -0.116 4.440 4.556 0.000 0.000 0.297 327 H C 2.149 177.432 175.328 -0.075 0.000 1.092 327 H CA 1.655 57.676 56.048 -0.044 0.000 1.309 327 H CB 0.115 29.841 29.762 -0.059 0.000 1.382 327 H HN 0.474 nan 8.280 nan 0.000 0.535 328 A N 0.258 123.020 122.820 -0.097 0.000 1.978 328 A HA -0.182 4.138 4.320 0.000 0.000 0.220 328 A C 1.574 179.066 177.584 -0.153 0.000 1.170 328 A CA 1.242 53.153 52.037 -0.210 0.000 0.636 328 A CB -0.878 17.868 19.000 -0.423 0.000 0.810 328 A HN 0.449 nan 8.150 nan 0.000 0.448 329 F N -0.046 119.963 119.950 0.099 0.000 2.795 329 F HA 0.020 4.548 4.527 0.000 0.000 0.303 329 F C 2.167 178.033 175.800 0.111 0.000 1.186 329 F CA 0.570 58.634 58.000 0.106 0.000 1.415 329 F CB -0.139 38.919 39.000 0.097 0.000 1.106 329 F HN 0.382 nan 8.300 nan 0.000 0.558 330 Q N 0.323 120.265 119.800 0.236 0.000 2.135 330 Q HA -0.181 4.160 4.340 0.000 0.000 0.204 330 Q C 1.977 178.176 176.000 0.331 0.000 0.981 330 Q CA 1.886 57.802 55.803 0.188 0.000 0.856 330 Q CB -0.013 28.772 28.738 0.077 0.000 0.902 330 Q HN 0.311 nan 8.270 nan 0.000 0.425 331 S N -0.303 115.657 115.700 0.433 0.000 2.481 331 S HA -0.013 4.457 4.470 0.000 0.000 0.231 331 S C 1.645 176.537 174.600 0.486 0.000 0.996 331 S CA 0.596 59.151 58.200 0.592 0.000 0.942 331 S CB -0.050 63.471 63.200 0.535 0.000 0.768 331 S HN 0.635 nan 8.310 nan 0.000 0.520 332 G N 1.533 110.537 108.800 0.340 0.000 2.479 332 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 332 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 332 G C 1.198 176.202 174.900 0.174 0.000 1.115 332 G CA 0.934 46.184 45.100 0.250 0.000 0.757 332 G HN 0.534 nan 8.290 nan 0.000 0.560 333 E N -0.082 120.176 120.200 0.097 0.000 2.204 333 E HA -0.085 4.265 4.350 0.000 0.000 0.195 333 E C 1.881 178.505 176.600 0.040 0.000 0.990 333 E CA 0.585 56.925 56.400 -0.101 0.000 0.821 333 E CB -0.321 29.027 29.700 -0.587 0.000 0.750 333 E HN 0.422 nan 8.360 nan 0.000 0.477 334 F N 0.629 120.804 119.950 0.374 0.000 2.069 334 F HA -0.127 4.400 4.527 0.000 0.000 0.298 334 F C 2.569 178.450 175.800 0.135 0.000 1.113 334 F CA 1.818 59.977 58.000 0.265 0.000 1.214 334 F CB -0.705 38.370 39.000 0.125 0.000 0.978 334 F HN 0.041 nan 8.300 nan 0.000 0.474 335 R N 0.710 121.394 120.500 0.306 0.000 2.073 335 R HA -0.161 4.179 4.340 0.000 0.000 0.234 335 R C 2.221 178.597 176.300 0.126 0.000 1.134 335 R CA 1.844 58.053 56.100 0.181 0.000 0.952 335 R CB -0.627 29.763 30.300 0.150 0.000 0.850 335 R HN 0.296 nan 8.270 nan 0.000 0.433 336 I N 0.379 121.010 120.570 0.101 0.000 2.264 336 I HA -0.274 3.896 4.170 0.000 0.000 0.248 336 I C 2.485 178.638 176.117 0.060 0.000 1.111 336 I CA 1.386 62.722 61.300 0.059 0.000 1.382 336 I CB -0.205 37.813 38.000 0.030 0.000 1.060 336 I HN 0.228 nan 8.210 nan 0.000 0.418 337 R N 0.456 121.003 120.500 0.078 0.000 2.093 337 R HA 0.032 4.372 4.340 0.000 0.000 0.224 337 R C 2.442 178.800 176.300 0.097 0.000 1.101 337 R CA 1.157 57.307 56.100 0.083 0.000 0.979 337 R CB -0.321 30.037 30.300 0.096 0.000 0.877 337 R HN 0.307 nan 8.270 nan 0.000 0.441 338 A N 1.355 124.247 122.820 0.121 0.000 2.015 338 A HA -0.159 4.162 4.320 0.000 0.000 0.219 338 A C 1.724 179.350 177.584 0.070 0.000 1.163 338 A CA 1.193 53.290 52.037 0.100 0.000 0.646 338 A CB -0.220 18.846 19.000 0.109 0.000 0.806 338 A HN 0.294 nan 8.150 nan 0.000 0.448 339 E N -0.654 119.585 120.200 0.065 0.000 2.268 339 E HA -0.058 4.292 4.350 0.000 0.000 0.195 339 E C 1.603 178.226 176.600 0.039 0.000 0.995 339 E CA 1.053 57.481 56.400 0.047 0.000 0.836 339 E CB 0.020 29.745 29.700 0.042 0.000 0.763 339 E HN 0.492 nan 8.360 nan 0.000 0.491 340 V N 0.331 120.271 119.914 0.044 0.000 2.627 340 V HA 0.062 4.182 4.120 0.000 0.000 0.239 340 V C 0.941 177.059 176.094 0.040 0.000 1.077 340 V CA 0.531 62.853 62.300 0.037 0.000 1.103 340 V CB 0.057 31.902 31.823 0.038 0.000 0.802 340 V HN 0.046 nan 8.190 nan 0.000 0.482 341 L N -0.301 120.953 121.223 0.052 0.000 2.376 341 L HA 0.736 5.076 4.340 0.000 0.000 0.267 341 L C 0.846 177.748 176.870 0.052 0.000 1.035 341 L CA -0.489 54.382 54.840 0.051 0.000 0.800 341 L CB 0.249 42.345 42.059 0.063 0.000 1.290 341 L HN 0.209 nan 8.230 nan 0.000 0.462 342 G N -0.086 108.742 108.800 0.047 0.000 2.544 342 G HA2 0.019 3.979 3.960 0.000 0.000 0.242 342 G HA3 0.019 3.979 3.960 0.000 0.000 0.242 342 G C 0.692 175.624 174.900 0.055 0.000 1.247 342 G CA -0.356 44.770 45.100 0.043 0.000 0.840 342 G HN 0.855 nan 8.290 nan 0.000 0.578 343 N N 1.432 120.161 118.700 0.049 0.000 2.519 343 N HA -0.130 4.610 4.740 0.000 0.000 0.186 343 N C 1.801 177.336 175.510 0.041 0.000 1.062 343 N CA 0.418 53.500 53.050 0.054 0.000 0.910 343 N CB -0.146 38.364 38.487 0.038 0.000 0.958 343 N HN 0.432 nan 8.380 nan 0.000 0.445 344 L N 0.277 121.521 121.223 0.034 0.000 2.017 344 L HA -0.157 4.183 4.340 0.000 0.000 0.208 344 L C 2.365 179.265 176.870 0.051 0.000 1.073 344 L CA 2.003 56.862 54.840 0.031 0.000 0.745 344 L CB -0.301 41.773 42.059 0.024 0.000 0.894 344 L HN 0.188 nan 8.230 nan 0.000 0.432 345 E N 0.265 120.502 120.200 0.062 0.000 2.110 345 E HA -0.184 4.166 4.350 0.000 0.000 0.193 345 E C 1.959 178.629 176.600 0.116 0.000 0.988 345 E CA 1.531 57.979 56.400 0.079 0.000 0.804 345 E CB -0.124 29.619 29.700 0.073 0.000 0.745 345 E HN 0.476 nan 8.360 nan 0.000 0.458 346 A N 0.623 123.527 122.820 0.139 0.000 1.883 346 A HA -0.158 4.162 4.320 0.000 0.000 0.217 346 A C 2.309 180.062 177.584 0.282 0.000 1.186 346 A CA 1.660 53.837 52.037 0.233 0.000 0.624 346 A CB -0.831 18.332 19.000 0.272 0.000 0.822 346 A HN 0.359 nan 8.150 nan 0.000 0.444 347 L N -1.282 120.033 121.223 0.153 0.000 2.141 347 L HA -0.138 4.202 4.340 0.000 0.000 0.209 347 L C 2.800 179.726 176.870 0.094 0.000 1.094 347 L CA 1.022 55.904 54.840 0.070 0.000 0.763 347 L CB -0.469 41.565 42.059 -0.041 0.000 0.908 347 L HN 0.338 nan 8.230 nan 0.000 0.437 348 R N 0.016 120.573 120.500 0.095 0.000 2.096 348 R HA -0.143 4.197 4.340 0.000 0.000 0.235 348 R C 2.625 178.994 176.300 0.114 0.000 1.127 348 R CA 1.678 57.832 56.100 0.090 0.000 0.968 348 R CB -0.385 29.962 30.300 0.078 0.000 0.861 348 R HN 0.493 nan 8.270 nan 0.000 0.440 349 S N 0.140 115.930 115.700 0.151 0.000 2.423 349 S HA -0.048 4.422 4.470 0.000 0.000 0.231 349 S C 1.717 176.431 174.600 0.190 0.000 1.014 349 S CA 1.039 59.344 58.200 0.174 0.000 0.965 349 S CB 0.173 63.502 63.200 0.214 0.000 0.785 349 S HN 0.309 nan 8.310 nan 0.000 0.495 350 A N 0.673 123.587 122.820 0.158 0.000 2.460 350 A HA 0.518 4.839 4.320 0.000 0.000 0.258 350 A C 1.440 179.093 177.584 0.114 0.000 1.300 350 A CA 0.437 52.522 52.037 0.080 0.000 0.913 350 A CB -0.216 18.665 19.000 -0.198 0.000 1.031 350 A HN 0.712 nan 8.150 nan 0.000 0.512 351 T N -4.910 109.708 114.554 0.106 0.000 3.384 351 T HA 0.023 4.373 4.350 0.000 0.000 0.151 351 T C 1.882 176.621 174.700 0.065 0.000 0.896 351 T CA 1.120 63.277 62.100 0.094 0.000 0.896 351 T CB -0.823 68.101 68.868 0.092 0.000 1.319 351 T HN 0.292 nan 8.240 nan 0.000 0.293 352 T N 1.420 116.011 114.554 0.061 0.000 2.737 352 T HA -0.049 4.302 4.350 0.000 0.000 0.265 352 T C 2.059 176.790 174.700 0.052 0.000 1.038 352 T CA 1.617 63.747 62.100 0.050 0.000 1.144 352 T CB -1.222 67.675 68.868 0.049 0.000 0.866 352 T HN 0.232 nan 8.240 nan 0.000 0.434 353 V N 2.586 122.543 119.914 0.071 0.000 2.295 353 V HA -0.045 4.075 4.120 0.000 0.000 0.246 353 V C 3.318 179.421 176.094 0.014 0.000 1.049 353 V CA 1.551 63.906 62.300 0.091 0.000 1.024 353 V CB -1.615 30.282 31.823 0.123 0.000 0.648 353 V HN 0.688 nan 8.190 nan 0.000 0.447 354 A N 0.422 123.250 122.820 0.013 0.000 1.865 354 A HA -0.194 4.127 4.320 0.000 0.000 0.217 354 A C 2.471 179.989 177.584 -0.109 0.000 1.191 354 A CA 2.463 54.478 52.037 -0.037 0.000 0.623 354 A CB -1.048 17.980 19.000 0.046 0.000 0.826 354 A HN 0.613 nan 8.150 nan 0.000 0.444 355 A N -0.647 122.140 122.820 -0.056 0.000 1.948 355 A HA -0.244 4.077 4.320 0.000 0.000 0.220 355 A C 2.037 179.549 177.584 -0.120 0.000 1.177 355 A CA 2.017 54.009 52.037 -0.075 0.000 0.636 355 A CB -0.558 18.433 19.000 -0.015 0.000 0.815 355 A HN 0.713 nan 8.150 nan 0.000 0.449 356 E N -0.410 119.729 120.200 -0.102 0.000 2.107 356 E HA -0.120 4.230 4.350 0.000 0.000 0.191 356 E C 1.876 178.275 176.600 -0.335 0.000 0.982 356 E CA 0.894 57.231 56.400 -0.105 0.000 0.809 356 E CB -0.181 29.549 29.700 0.051 0.000 0.756 356 E HN 0.687 nan 8.360 nan 0.000 0.459 357 I N 0.947 121.186 120.570 -0.551 0.000 2.142 357 I HA -0.227 3.944 4.170 0.000 0.000 0.240 357 I C 2.227 177.991 176.117 -0.589 0.000 1.078 357 I CA 1.163 61.933 61.300 -0.883 0.000 1.343 357 I CB -0.175 37.379 38.000 -0.743 0.000 1.046 357 I HN 0.149 nan 8.210 nan 0.000 0.405 358 V N -1.291 118.372 119.914 -0.418 0.000 3.602 358 V HA 0.134 4.254 4.120 0.000 0.000 0.289 358 V C 0.544 176.470 176.094 -0.281 0.000 1.265 358 V CA 0.044 62.091 62.300 -0.420 0.000 1.202 358 V CB -1.367 29.919 31.823 -0.894 0.000 1.012 358 V HN 0.593 nan 8.190 nan 0.000 0.431 359 N N 0.816 119.389 118.700 -0.211 0.000 2.735 359 N HA -0.175 4.566 4.740 0.000 0.000 0.248 359 N C 0.286 175.768 175.510 -0.046 0.000 1.083 359 N CA 1.361 54.356 53.050 -0.091 0.000 0.703 359 N CB -0.834 37.648 38.487 -0.008 0.000 1.005 359 N HN 0.558 nan 8.380 nan 0.000 0.550 360 M N 0.213 119.771 119.600 -0.070 0.000 2.876 360 M HA 0.046 4.527 4.480 0.000 0.000 0.367 360 M C 0.529 176.828 176.300 -0.002 0.000 1.242 360 M CA -0.073 55.221 55.300 -0.009 0.000 0.889 360 M CB 0.368 32.978 32.600 0.015 0.000 1.353 360 M HN 0.075 nan 8.290 nan 0.000 0.511 361 Q N 0.294 120.091 119.800 -0.006 0.000 2.274 361 Q HA 0.311 4.651 4.340 0.000 0.000 0.280 361 Q C 0.858 176.868 176.000 0.018 0.000 1.047 361 Q CA 1.309 57.117 55.803 0.008 0.000 0.907 361 Q CB 0.546 29.292 28.738 0.014 0.000 1.171 361 Q HN 0.679 nan 8.270 nan 0.000 0.381 362 G N 2.823 111.635 108.800 0.020 0.000 2.320 362 G HA2 -0.367 3.593 3.960 0.000 0.000 0.242 362 G HA3 -0.367 3.593 3.960 0.000 0.000 0.242 362 G C 0.900 175.815 174.900 0.025 0.000 1.033 362 G CA 0.506 45.620 45.100 0.022 0.000 0.620 362 G HN 0.534 nan 8.290 nan 0.000 0.517 363 Q N -0.063 119.755 119.800 0.030 0.000 2.123 363 Q HA 0.526 4.866 4.340 0.000 0.000 0.196 363 Q C 1.375 177.400 176.000 0.041 0.000 0.958 363 Q CA 1.170 56.997 55.803 0.039 0.000 0.841 363 Q CB 0.082 28.852 28.738 0.054 0.000 0.915 363 Q HN 0.680 nan 8.270 nan 0.000 0.455 364 L N -3.118 118.130 121.223 0.041 0.000 2.303 364 L HA 0.599 4.939 4.340 0.000 0.000 0.256 364 L C 0.644 177.535 176.870 0.034 0.000 1.034 364 L CA -0.551 54.316 54.840 0.044 0.000 0.832 364 L CB 1.955 44.056 42.059 0.070 0.000 1.403 364 L HN 0.272 nan 8.230 nan 0.000 0.419 365 G N 0.409 109.231 108.800 0.038 0.000 2.155 365 G HA2 -0.207 3.753 3.960 0.000 0.000 0.257 365 G HA3 -0.207 3.753 3.960 0.000 0.000 0.257 365 G C -0.471 174.449 174.900 0.033 0.000 0.983 365 G CA 0.374 45.499 45.100 0.042 0.000 0.676 365 G HN 0.504 nan 8.290 nan 0.000 0.528 366 V N 0.699 120.627 119.914 0.024 0.000 2.817 366 V HA 0.573 4.693 4.120 0.000 0.000 0.303 366 V C -0.207 175.893 176.094 0.010 0.000 1.151 366 V CA -1.086 61.224 62.300 0.017 0.000 0.929 366 V CB 1.662 33.495 31.823 0.018 0.000 1.030 366 V HN 0.313 nan 8.190 nan 0.000 0.427 367 I N 6.764 127.336 120.570 0.004 0.000 2.260 367 I HA 0.613 4.784 4.170 0.000 0.000 0.297 367 I C 0.489 176.610 176.117 0.006 0.000 1.143 367 I CA 0.355 61.655 61.300 0.001 0.000 1.271 367 I CB 0.459 38.455 38.000 -0.007 0.000 1.461 367 I HN 0.737 nan 8.210 nan 0.000 0.530 368 A N 5.379 128.205 122.820 0.011 0.000 2.532 368 A HA 0.720 5.040 4.320 0.000 0.000 0.290 368 A C -0.592 177.002 177.584 0.017 0.000 1.143 368 A CA -0.569 51.477 52.037 0.015 0.000 0.728 368 A CB 1.408 20.417 19.000 0.015 0.000 1.317 368 A HN 0.198 nan 8.150 nan 0.000 0.414 369 V N 1.164 121.089 119.914 0.019 0.000 2.529 369 V HA 0.439 4.559 4.120 0.000 0.000 0.292 369 V C 1.513 177.616 176.094 0.015 0.000 1.028 369 V CA 1.895 64.205 62.300 0.017 0.000 1.074 369 V CB 0.056 31.890 31.823 0.018 0.000 0.958 369 V HN 2.170 nan 8.190 nan 0.000 0.481 370 G N 3.664 112.473 108.800 0.014 0.000 2.254 370 G HA2 -0.107 3.853 3.960 0.000 0.000 0.225 370 G HA3 -0.107 3.853 3.960 0.000 0.000 0.225 370 G C 0.480 175.389 174.900 0.015 0.000 1.003 370 G CA 0.155 45.264 45.100 0.014 0.000 0.622 370 G HN 1.431 nan 8.290 nan 0.000 0.507 371 A N 0.572 123.401 122.820 0.016 0.000 2.366 371 A HA 0.676 4.996 4.320 0.000 0.000 0.249 371 A C 0.756 178.349 177.584 0.015 0.000 1.084 371 A CA 0.010 52.057 52.037 0.017 0.000 0.794 371 A CB 0.143 19.153 19.000 0.017 0.000 1.034 371 A HN 0.869 nan 8.150 nan 0.000 0.491 372 I N 1.008 121.589 120.570 0.019 0.000 2.648 372 I HA 0.123 4.294 4.170 0.000 0.000 0.284 372 I C 1.204 177.324 176.117 0.005 0.000 1.153 372 I CA 0.154 61.463 61.300 0.015 0.000 1.426 372 I CB 0.909 38.923 38.000 0.025 0.000 1.381 372 I HN 0.677 nan 8.210 nan 0.000 0.571 373 A N 5.057 127.875 122.820 -0.003 0.000 3.052 373 A HA 0.097 4.418 4.320 0.000 0.000 0.266 373 A C -0.295 177.275 177.584 -0.023 0.000 1.855 373 A CA -0.167 51.862 52.037 -0.014 0.000 1.473 373 A CB -1.026 17.964 19.000 -0.017 0.000 1.038 373 A HN 0.635 nan 8.150 nan 0.000 0.619 374 D N 1.233 121.619 120.400 -0.023 0.000 2.467 374 D HA 0.474 5.114 4.640 0.000 0.000 0.220 374 D C -0.497 175.759 176.300 -0.073 0.000 1.103 374 D CA 0.169 54.145 54.000 -0.040 0.000 0.886 374 D CB 0.773 41.562 40.800 -0.019 0.000 1.025 374 D HN 0.124 nan 8.370 nan 0.000 0.514 375 L N 2.059 123.227 121.223 -0.093 0.000 2.354 375 L HA 0.583 4.923 4.340 0.000 0.000 0.269 375 L C -0.275 176.494 176.870 -0.168 0.000 1.005 375 L CA -1.120 53.652 54.840 -0.113 0.000 0.819 375 L CB 1.965 43.979 42.059 -0.075 0.000 1.311 375 L HN 0.021 nan 8.230 nan 0.000 0.423 376 V N 2.744 122.527 119.914 -0.218 0.000 2.540 376 V HA 0.557 4.677 4.120 0.000 0.000 0.302 376 V C -0.311 175.710 176.094 -0.121 0.000 1.035 376 V CA -0.745 61.404 62.300 -0.251 0.000 0.873 376 V CB 2.596 34.083 31.823 -0.560 0.000 0.992 376 V HN 0.446 nan 8.190 nan 0.000 0.428 377 V N 6.097 125.988 119.914 -0.038 0.000 2.398 377 V HA 0.528 4.648 4.120 0.000 0.000 0.286 377 V C -0.645 175.456 176.094 0.011 0.000 1.026 377 V CA -0.531 61.784 62.300 0.025 0.000 0.868 377 V CB 1.620 33.536 31.823 0.155 0.000 0.982 377 V HN 0.565 nan 8.190 nan 0.000 0.443 378 L N 4.180 125.401 121.223 -0.002 0.000 2.381 378 L HA 0.516 4.856 4.340 0.000 0.000 0.274 378 L C -0.444 176.418 176.870 -0.014 0.000 0.988 378 L CA -0.333 54.499 54.840 -0.014 0.000 0.824 378 L CB 1.778 43.829 42.059 -0.013 0.000 1.263 378 L HN 0.675 nan 8.230 nan 0.000 0.410 379 D N 3.509 123.898 120.400 -0.018 0.000 2.470 379 D HA 0.539 5.179 4.640 0.000 0.000 0.226 379 D C 0.359 176.649 176.300 -0.017 0.000 1.196 379 D CA 1.253 55.242 54.000 -0.017 0.000 0.979 379 D CB 0.040 40.827 40.800 -0.022 0.000 1.059 379 D HN 0.842 nan 8.370 nan 0.000 0.515 380 G N 2.749 111.537 108.800 -0.019 0.000 2.353 380 G HA2 -0.073 3.888 3.960 0.000 0.000 0.615 380 G HA3 -0.073 3.888 3.960 0.000 0.000 0.615 380 G C -1.084 173.801 174.900 -0.026 0.000 1.280 380 G CA -1.077 44.011 45.100 -0.019 0.000 1.000 380 G HN 0.531 nan 8.290 nan 0.000 0.516 381 N N 1.040 119.725 118.700 -0.025 0.000 2.511 381 N HA 0.614 5.354 4.740 0.000 0.000 0.249 381 N C -0.701 174.788 175.510 -0.035 0.000 0.971 381 N CA -1.886 51.146 53.050 -0.029 0.000 0.938 381 N CB 2.273 40.747 38.487 -0.023 0.000 1.131 381 N HN 0.189 nan 8.380 nan 0.000 0.505 382 P HA -0.118 nan 4.420 nan 0.000 0.223 382 P C 1.232 178.498 177.300 -0.056 0.000 1.151 382 P CA 0.348 63.403 63.100 -0.076 0.000 0.787 382 P CB 0.465 32.088 31.700 -0.127 0.000 0.788 383 L N -0.191 121.008 121.223 -0.040 0.000 2.275 383 L HA -0.040 4.300 4.340 0.000 0.000 0.215 383 L C 2.215 179.078 176.870 -0.013 0.000 1.119 383 L CA 1.825 56.650 54.840 -0.024 0.000 0.790 383 L CB -1.154 40.893 42.059 -0.020 0.000 0.919 383 L HN -0.062 nan 8.230 nan 0.000 0.443 384 E N -1.769 118.423 120.200 -0.013 0.000 2.228 384 E HA -0.008 4.342 4.350 0.000 0.000 0.197 384 E C -0.033 176.566 176.600 -0.003 0.000 0.909 384 E CA 0.094 56.491 56.400 -0.005 0.000 0.911 384 E CB 0.540 30.238 29.700 -0.003 0.000 0.887 384 E HN 0.157 nan 8.360 nan 0.000 0.481 385 D N 0.260 120.655 120.400 -0.008 0.000 2.427 385 D HA 0.081 4.721 4.640 0.000 0.000 0.226 385 D C 0.263 176.554 176.300 -0.015 0.000 1.076 385 D CA -0.255 53.743 54.000 -0.004 0.000 0.849 385 D CB 1.116 41.915 40.800 -0.002 0.000 1.052 385 D HN -0.024 nan 8.370 nan 0.000 0.515 386 I N 3.337 123.905 120.570 -0.004 0.000 2.756 386 I HA 0.090 4.260 4.170 0.000 0.000 0.262 386 I C 2.018 178.131 176.117 -0.007 0.000 1.225 386 I CA 0.956 62.249 61.300 -0.013 0.000 1.472 386 I CB -0.226 37.795 38.000 0.035 0.000 1.094 386 I HN 0.579 nan 8.210 nan 0.000 0.454 387 G N -0.175 108.634 108.800 0.015 0.000 2.509 387 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 387 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 387 G C 1.654 176.561 174.900 0.012 0.000 1.124 387 G CA 0.929 46.047 45.100 0.031 0.000 0.776 387 G HN 0.469 nan 8.290 nan 0.000 0.547 388 V N -1.212 118.690 119.914 -0.019 0.000 3.305 388 V HA 0.052 4.172 4.120 0.000 0.000 0.269 388 V C 1.973 178.039 176.094 -0.046 0.000 1.157 388 V CA 1.583 63.867 62.300 -0.026 0.000 1.157 388 V CB 0.027 31.831 31.823 -0.032 0.000 0.772 388 V HN 0.126 nan 8.190 nan 0.000 0.498 389 V N 0.021 119.873 119.914 -0.103 0.000 3.219 389 V HA 0.461 4.581 4.120 0.000 0.000 0.240 389 V C 2.418 178.499 176.094 -0.021 0.000 1.222 389 V CA 0.850 63.031 62.300 -0.199 0.000 1.181 389 V CB -0.029 31.378 31.823 -0.693 0.000 0.941 389 V HN 0.490 nan 8.190 nan 0.000 0.471 390 A N -0.229 122.631 122.820 0.067 0.000 2.327 390 A HA 0.128 4.449 4.320 0.000 0.000 0.228 390 A C 0.846 178.555 177.584 0.207 0.000 1.275 390 A CA 0.578 52.760 52.037 0.242 0.000 0.875 390 A CB -0.531 18.625 19.000 0.260 0.000 0.925 390 A HN 0.446 nan 8.150 nan 0.000 0.493 391 D N 0.371 120.866 120.400 0.157 0.000 2.895 391 D HA 0.277 4.917 4.640 0.000 0.000 0.258 391 D C -0.220 176.166 176.300 0.143 0.000 1.311 391 D CA -0.098 53.984 54.000 0.137 0.000 0.843 391 D CB -0.557 40.298 40.800 0.092 0.000 1.055 391 D HN 0.389 nan 8.370 nan 0.000 0.486 392 E N -0.429 119.884 120.200 0.188 0.000 2.252 392 E HA -0.269 4.081 4.350 0.000 0.000 0.218 392 E C 1.179 177.870 176.600 0.152 0.000 1.253 392 E CA 0.263 56.768 56.400 0.175 0.000 0.705 392 E CB -1.168 28.603 29.700 0.119 0.000 1.172 392 E HN 0.649 nan 8.360 nan 0.000 0.369 393 G N 0.012 108.919 108.800 0.178 0.000 3.729 393 G HA2 -0.324 3.636 3.960 0.000 0.000 0.327 393 G HA3 -0.324 3.636 3.960 0.000 0.000 0.327 393 G C 1.137 176.083 174.900 0.077 0.000 1.293 393 G CA 2.225 47.401 45.100 0.126 0.000 1.011 393 G HN 1.708 nan 8.290 nan 0.000 0.673 394 A N -1.611 121.241 122.820 0.054 0.000 1.692 394 A HA -0.407 3.913 4.320 0.000 0.000 0.227 394 A C 1.697 179.285 177.584 0.008 0.000 0.391 394 A CA 3.055 55.110 52.037 0.030 0.000 1.099 394 A CB -1.398 17.626 19.000 0.040 0.000 1.456 394 A HN 1.628 nan 8.150 nan 0.000 0.714 395 R N -0.918 119.588 120.500 0.010 0.000 2.552 395 R HA 0.410 4.750 4.340 0.000 0.000 0.314 395 R C -0.058 176.230 176.300 -0.022 0.000 1.041 395 R CA 0.699 56.794 56.100 -0.009 0.000 1.076 395 R CB 0.930 31.228 30.300 -0.004 0.000 1.290 395 R HN 0.672 nan 8.270 nan 0.000 0.563 396 V N 1.874 121.774 119.914 -0.023 0.000 2.347 396 V HA 0.189 4.309 4.120 0.000 0.000 0.280 396 V C 0.537 176.570 176.094 -0.102 0.000 1.021 396 V CA -0.236 62.035 62.300 -0.047 0.000 0.847 396 V CB 1.373 33.177 31.823 -0.033 0.000 0.990 396 V HN 0.385 nan 8.190 nan 0.000 0.444 397 E N 5.638 125.742 120.200 -0.161 0.000 2.490 397 E HA 0.106 4.456 4.350 0.000 0.000 0.209 397 E C -0.967 175.269 176.600 -0.606 0.000 0.971 397 E CA -0.079 56.108 56.400 -0.355 0.000 0.988 397 E CB 0.504 29.956 29.700 -0.413 0.000 1.029 397 E HN 0.660 nan 8.360 nan 0.000 0.496 398 Y N 0.252 120.516 120.300 -0.060 0.000 2.442 398 Y HA 0.461 5.011 4.550 0.000 0.000 0.344 398 Y C -0.513 175.329 175.900 -0.097 0.000 0.976 398 Y CA -1.052 57.007 58.100 -0.067 0.000 1.040 398 Y CB 2.468 40.891 38.460 -0.062 0.000 1.228 398 Y HN -0.241 nan 8.280 nan 0.000 0.451 399 V N 4.905 124.858 119.914 0.066 0.000 2.487 399 V HA 0.452 4.572 4.120 0.000 0.000 0.298 399 V C -0.870 175.221 176.094 -0.007 0.000 1.028 399 V CA -0.737 61.549 62.300 -0.024 0.000 0.860 399 V CB 1.731 33.518 31.823 -0.060 0.000 0.991 399 V HN 0.502 nan 8.190 nan 0.000 0.427 400 L N 4.251 125.451 121.223 -0.039 0.000 2.307 400 L HA 0.600 4.940 4.340 0.000 0.000 0.284 400 L C -0.169 176.674 176.870 -0.046 0.000 1.023 400 L CA 0.217 55.034 54.840 -0.038 0.000 0.810 400 L CB 1.708 43.739 42.059 -0.046 0.000 1.231 400 L HN 0.701 nan 8.230 nan 0.000 0.423 401 Q N 3.252 123.032 119.800 -0.033 0.000 2.330 401 Q HA 0.457 4.797 4.340 0.000 0.000 0.269 401 Q C -0.553 175.432 176.000 -0.025 0.000 1.022 401 Q CA -0.713 55.072 55.803 -0.030 0.000 0.796 401 Q CB 1.165 29.886 28.738 -0.027 0.000 1.271 401 Q HN 0.392 nan 8.270 nan 0.000 0.450 402 R N 2.938 123.426 120.500 -0.021 0.000 3.158 402 R HA -0.334 4.006 4.340 0.000 0.000 0.244 402 R C 0.643 176.932 176.300 -0.019 0.000 0.900 402 R CA 0.703 56.792 56.100 -0.017 0.000 0.618 402 R CB -1.906 28.382 30.300 -0.019 0.000 1.061 402 R HN 1.180 nan 8.270 nan 0.000 0.471 403 G N -1.359 107.429 108.800 -0.021 0.000 2.640 403 G HA2 -0.412 3.548 3.960 0.000 0.000 0.226 403 G HA3 -0.412 3.548 3.960 0.000 0.000 0.226 403 G C 0.276 175.160 174.900 -0.026 0.000 1.222 403 G CA 0.613 45.700 45.100 -0.022 0.000 0.729 403 G HN 0.766 nan 8.290 nan 0.000 0.516 404 T N 0.711 115.250 114.554 -0.024 0.000 2.882 404 T HA 0.595 4.945 4.350 0.000 0.000 0.287 404 T C 0.247 174.935 174.700 -0.021 0.000 1.014 404 T CA 0.221 62.308 62.100 -0.023 0.000 1.049 404 T CB 1.469 70.326 68.868 -0.020 0.000 1.001 404 T HN 1.301 nan 8.240 nan 0.000 0.525 405 L N 4.779 125.993 121.223 -0.016 0.000 2.290 405 L HA 0.498 4.838 4.340 0.000 0.000 0.284 405 L C 0.406 177.282 176.870 0.010 0.000 1.078 405 L CA 0.088 54.928 54.840 0.000 0.000 0.815 405 L CB 1.068 43.131 42.059 0.006 0.000 1.162 405 L HN 0.637 nan 8.230 nan 0.000 0.435 406 V N 2.632 122.554 119.914 0.013 0.000 3.572 406 V HA 0.360 4.480 4.120 0.000 0.000 0.260 406 V C 0.480 176.579 176.094 0.009 0.000 1.324 406 V CA 0.131 62.433 62.300 0.004 0.000 1.068 406 V CB -0.395 31.423 31.823 -0.009 0.000 0.837 406 V HN 0.629 nan 8.190 nan 0.000 0.450 407 K N 1.476 121.889 120.400 0.021 0.000 2.422 407 K HA 0.604 4.925 4.320 0.000 0.000 0.251 407 K C -1.046 175.570 176.600 0.026 0.000 0.933 407 K CA -0.497 55.795 56.287 0.008 0.000 0.798 407 K CB 3.145 35.635 32.500 -0.016 0.000 1.238 407 K HN 0.099 nan 8.250 nan 0.000 0.428 408 R N 2.850 123.339 120.500 -0.020 0.000 2.468 408 R HA 0.227 4.568 4.340 0.000 0.000 0.302 408 R C -0.873 175.333 176.300 -0.156 0.000 1.041 408 R CA -0.136 55.906 56.100 -0.096 0.000 0.899 408 R CB 1.035 31.346 30.300 0.019 0.000 1.167 408 R HN 0.686 nan 8.270 nan 0.000 0.483 409 Q N 0.000 119.646 119.800 -0.257 0.000 2.315 409 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 409 Q CA 0.000 55.700 55.803 -0.173 0.000 1.022 409 Q CB 0.000 28.662 28.738 -0.127 0.000 1.108 409 Q HN 0.000 nan 8.270 nan 0.000 0.481