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 3gz4_1_A DATA FIRST_RESID 2 DATA SEQUENCE QPKQDLLNDR IILVTGASDG IGREAAMTYA RYGATVILLG RNEEKLRQVA DATA SEQUENCE SHINEETGRQ PQWFILDLLT CTSEDCQQLA QRIAVNYPRL DGVLHNAGLL DATA SEQUENCE GDVCPMSEQD PQVWQDVMQV NVNATFMLTQ ALLPLLLKSD AGSLVFTSSS DATA SEQUENCE VGRQGRANWG AYAASKFATE GMMQVLADEY QQRLRVNCIN PGGTRTAMRA DATA SEQUENCE SAFPTEDPQK LKTPADIMPL YLWLMGDDSR RKTGMTFDAQ PG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.045 176.000 0.075 0.000 1.003 2 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 2 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 3 P HA 0.512 nan 4.420 nan 0.000 0.345 3 P C -1.025 176.375 177.300 0.166 0.000 1.344 3 P CA -0.102 63.062 63.100 0.107 0.000 0.803 3 P CB 0.668 32.400 31.700 0.053 0.000 1.876 4 K N -2.208 118.327 120.400 0.224 0.000 2.536 4 K HA 0.248 4.605 4.320 0.062 0.000 0.269 4 K C -0.033 176.758 176.600 0.318 0.000 0.965 4 K CA -0.416 56.004 56.287 0.222 0.000 0.860 4 K CB 1.422 33.993 32.500 0.119 0.000 1.423 4 K HN 0.317 nan 8.250 nan 0.000 0.438 5 Q N 0.497 120.374 119.800 0.128 0.000 2.365 5 Q HA 0.071 4.449 4.340 0.062 0.000 0.203 5 Q C -0.239 175.768 176.000 0.012 0.000 0.929 5 Q CA 1.016 56.773 55.803 -0.075 0.000 0.948 5 Q CB 0.421 28.981 28.738 -0.296 0.000 1.043 5 Q HN 0.597 nan 8.270 nan 0.000 0.505 6 D N -1.423 119.025 120.400 0.080 0.000 2.433 6 D HA -0.081 4.597 4.640 0.062 0.000 0.211 6 D C 1.459 177.813 176.300 0.091 0.000 1.114 6 D CA -0.210 53.829 54.000 0.065 0.000 0.837 6 D CB -0.120 40.699 40.800 0.032 0.000 0.984 6 D HN 0.236 nan 8.370 nan 0.000 0.505 7 L N 0.681 121.991 121.223 0.145 0.000 1.963 7 L HA -0.157 4.221 4.340 0.062 0.000 0.220 7 L C 1.783 178.688 176.870 0.059 0.000 1.076 7 L CA 1.807 56.707 54.840 0.100 0.000 0.772 7 L CB -0.415 41.715 42.059 0.118 0.000 0.892 7 L HN 0.062 nan 8.230 nan 0.000 0.435 8 L N 0.096 121.376 121.223 0.095 0.000 2.645 8 L HA 0.019 4.397 4.340 0.062 0.000 0.235 8 L C 0.600 177.493 176.870 0.040 0.000 1.150 8 L CA -0.294 54.569 54.840 0.039 0.000 0.911 8 L CB -1.095 40.994 42.059 0.050 0.000 1.077 8 L HN 0.351 nan 8.230 nan 0.000 0.438 9 N N 2.067 120.797 118.700 0.050 0.000 2.301 9 N HA -0.149 4.628 4.740 0.062 0.000 0.267 9 N C -0.037 175.482 175.510 0.015 0.000 1.304 9 N CA 0.872 53.943 53.050 0.034 0.000 0.851 9 N CB 0.345 38.849 38.487 0.028 0.000 1.070 9 N HN 0.207 nan 8.380 nan 0.000 0.483 10 D N 0.933 121.344 120.400 0.018 0.000 2.772 10 D HA -0.201 4.477 4.640 0.062 0.000 0.233 10 D C -0.412 175.886 176.300 -0.003 0.000 1.143 10 D CA 0.830 54.837 54.000 0.012 0.000 0.700 10 D CB -0.468 40.337 40.800 0.009 0.000 1.076 10 D HN 0.538 nan 8.370 nan 0.000 0.430 11 R N 0.219 120.710 120.500 -0.015 0.000 2.474 11 R HA 0.629 5.006 4.340 0.062 0.000 0.295 11 R C 0.644 176.920 176.300 -0.040 0.000 0.980 11 R CA -0.672 55.400 56.100 -0.046 0.000 0.934 11 R CB 1.419 31.667 30.300 -0.086 0.000 1.101 11 R HN 0.121 nan 8.270 nan 0.000 0.469 12 I N 4.523 125.062 120.570 -0.053 0.000 2.354 12 I HA 0.412 4.619 4.170 0.062 0.000 0.286 12 I C -0.045 176.000 176.117 -0.120 0.000 1.007 12 I CA -0.457 60.816 61.300 -0.045 0.000 1.167 12 I CB 0.942 38.945 38.000 0.006 0.000 1.320 12 I HN 0.316 nan 8.210 nan 0.000 0.458 13 I N 6.860 127.355 120.570 -0.125 0.000 2.436 13 I HA 0.403 4.611 4.170 0.062 0.000 0.289 13 I C -0.573 175.480 176.117 -0.108 0.000 1.010 13 I CA -0.678 60.523 61.300 -0.165 0.000 1.098 13 I CB 2.600 40.432 38.000 -0.280 0.000 1.266 13 I HN 0.449 nan 8.210 nan 0.000 0.434 14 L N 7.470 128.610 121.223 -0.138 0.000 2.295 14 L HA 0.652 5.029 4.340 0.062 0.000 0.285 14 L C -1.063 175.768 176.870 -0.065 0.000 1.035 14 L CA -0.477 54.297 54.840 -0.110 0.000 0.806 14 L CB 1.468 43.420 42.059 -0.179 0.000 1.214 14 L HN 0.354 nan 8.230 nan 0.000 0.426 15 V N 3.345 123.261 119.914 0.003 0.000 2.443 15 V HA 0.368 4.525 4.120 0.062 0.000 0.293 15 V C 0.150 176.260 176.094 0.028 0.000 1.021 15 V CA -0.541 61.781 62.300 0.036 0.000 0.848 15 V CB 1.845 33.727 31.823 0.098 0.000 0.998 15 V HN 0.880 nan 8.190 nan 0.000 0.424 16 T N 0.649 115.208 114.554 0.009 0.000 2.899 16 T HA 0.569 4.957 4.350 0.062 0.000 0.284 16 T C 1.108 175.844 174.700 0.060 0.000 1.004 16 T CA 0.325 62.452 62.100 0.045 0.000 1.043 16 T CB 1.461 70.367 68.868 0.064 0.000 1.013 16 T HN 1.950 nan 8.240 nan 0.000 0.518 17 G N 0.455 109.292 108.800 0.062 0.000 2.249 17 G HA2 -0.116 3.881 3.960 0.062 0.000 0.273 17 G HA3 -0.116 3.881 3.960 0.062 0.000 0.273 17 G C 0.951 175.862 174.900 0.018 0.000 1.036 17 G CA 0.182 45.310 45.100 0.046 0.000 0.824 17 G HN 1.489 nan 8.290 nan 0.000 0.504 18 A N -0.015 122.817 122.820 0.020 0.000 2.067 18 A HA 0.256 4.613 4.320 0.062 0.000 0.219 18 A C 2.441 180.008 177.584 -0.028 0.000 1.158 18 A CA 2.172 54.210 52.037 0.002 0.000 0.661 18 A CB -0.373 18.647 19.000 0.035 0.000 0.801 18 A HN 1.593 nan 8.150 nan 0.000 0.452 19 S N -1.256 114.424 115.700 -0.034 0.000 2.631 19 S HA 0.281 4.789 4.470 0.062 0.000 0.217 19 S C 0.019 174.585 174.600 -0.057 0.000 0.958 19 S CA 0.209 58.372 58.200 -0.062 0.000 0.920 19 S CB -0.056 63.095 63.200 -0.080 0.000 0.776 19 S HN 0.497 nan 8.310 nan 0.000 0.517 20 D N -1.669 118.702 120.400 -0.049 0.000 2.912 20 D HA 0.419 5.097 4.640 0.062 0.000 0.263 20 D C 0.452 176.724 176.300 -0.047 0.000 1.152 20 D CA 0.783 54.755 54.000 -0.048 0.000 0.728 20 D CB 0.918 41.698 40.800 -0.033 0.000 1.337 20 D HN 0.323 nan 8.370 nan 0.000 0.435 21 G N 1.124 109.893 108.800 -0.052 0.000 2.583 21 G HA2 -0.319 3.678 3.960 0.062 0.000 0.292 21 G HA3 -0.319 3.678 3.960 0.062 0.000 0.292 21 G C 1.441 176.288 174.900 -0.088 0.000 1.203 21 G CA 0.552 45.621 45.100 -0.051 0.000 0.987 21 G HN 0.610 nan 8.290 nan 0.000 0.554 22 I N 2.006 122.524 120.570 -0.087 0.000 2.546 22 I HA 0.076 4.284 4.170 0.062 0.000 0.255 22 I C 2.949 178.936 176.117 -0.218 0.000 1.163 22 I CA 1.474 62.670 61.300 -0.173 0.000 1.457 22 I CB -0.661 37.253 38.000 -0.144 0.000 1.092 22 I HN 0.577 nan 8.210 nan 0.000 0.434 23 G N 1.106 109.838 108.800 -0.113 0.000 2.403 23 G HA2 -0.230 3.767 3.960 0.062 0.000 0.216 23 G HA3 -0.230 3.767 3.960 0.062 0.000 0.216 23 G C 1.742 176.575 174.900 -0.112 0.000 1.154 23 G CA 0.511 45.558 45.100 -0.089 0.000 0.784 23 G HN 0.285 nan 8.290 nan 0.000 0.538 24 R N 0.478 120.914 120.500 -0.106 0.000 2.103 24 R HA -0.137 4.240 4.340 0.062 0.000 0.242 24 R C 2.297 178.505 176.300 -0.154 0.000 1.142 24 R CA 2.088 58.121 56.100 -0.111 0.000 0.960 24 R CB -0.308 29.926 30.300 -0.110 0.000 0.858 24 R HN 0.368 nan 8.270 nan 0.000 0.439 25 E N -0.027 120.054 120.200 -0.198 0.000 2.076 25 E HA -0.015 4.373 4.350 0.062 0.000 0.190 25 E C 1.759 178.170 176.600 -0.315 0.000 0.979 25 E CA 1.368 57.629 56.400 -0.233 0.000 0.807 25 E CB -0.184 29.372 29.700 -0.242 0.000 0.761 25 E HN 0.452 nan 8.360 nan 0.000 0.454 26 A N 1.250 123.815 122.820 -0.426 0.000 1.851 26 A HA -0.141 4.216 4.320 0.062 0.000 0.216 26 A C 2.509 179.728 177.584 -0.607 0.000 1.195 26 A CA 2.471 54.097 52.037 -0.686 0.000 0.622 26 A CB -1.392 17.268 19.000 -0.567 0.000 0.831 26 A HN 0.398 nan 8.150 nan 0.000 0.444 27 A N -0.508 122.171 122.820 -0.235 0.000 1.884 27 A HA -0.267 4.091 4.320 0.062 0.000 0.219 27 A C 2.324 179.891 177.584 -0.028 0.000 1.197 27 A CA 2.327 54.345 52.037 -0.032 0.000 0.637 27 A CB -0.683 18.319 19.000 0.004 0.000 0.827 27 A HN 0.579 nan 8.150 nan 0.000 0.450 28 M N -1.323 118.226 119.600 -0.086 0.000 2.086 28 M HA -0.130 4.387 4.480 0.062 0.000 0.261 28 M C 2.323 178.617 176.300 -0.011 0.000 1.067 28 M CA 2.053 57.322 55.300 -0.050 0.000 1.116 28 M CB -0.873 31.663 32.600 -0.107 0.000 1.348 28 M HN 0.478 nan 8.290 nan 0.000 0.407 29 T N -0.174 114.330 114.554 -0.083 0.000 2.701 29 T HA -0.132 4.255 4.350 0.062 0.000 0.263 29 T C 1.597 176.394 174.700 0.162 0.000 1.040 29 T CA 1.252 63.354 62.100 0.003 0.000 1.147 29 T CB -0.421 68.354 68.868 -0.156 0.000 0.865 29 T HN 0.200 nan 8.240 nan 0.000 0.426 30 Y N 1.833 122.184 120.300 0.085 0.000 2.062 30 Y HA -0.176 4.410 4.550 0.061 0.000 0.276 30 Y C 2.810 178.790 175.900 0.133 0.000 1.189 30 Y CA 0.437 58.592 58.100 0.091 0.000 1.130 30 Y CB -1.480 37.005 38.460 0.042 0.000 0.959 30 Y HN 0.230 nan 8.280 nan 0.000 0.499 31 A N -0.073 122.898 122.820 0.251 0.000 2.019 31 A HA -0.185 4.173 4.320 0.062 0.000 0.219 31 A C 2.272 179.938 177.584 0.136 0.000 1.164 31 A CA 1.485 53.622 52.037 0.167 0.000 0.644 31 A CB -0.524 18.548 19.000 0.119 0.000 0.805 31 A HN 0.448 nan 8.150 nan 0.000 0.449 32 R N -2.405 118.187 120.500 0.152 0.000 2.275 32 R HA 0.042 4.419 4.340 0.062 0.000 0.199 32 R C 0.176 176.446 176.300 -0.052 0.000 0.989 32 R CA 0.558 56.684 56.100 0.044 0.000 1.016 32 R CB -0.052 30.262 30.300 0.023 0.000 0.918 32 R HN 0.647 nan 8.270 nan 0.000 0.473 33 Y N -0.609 119.734 120.300 0.071 0.000 2.658 33 Y HA 0.235 4.822 4.550 0.062 0.000 0.276 33 Y C 1.388 177.320 175.900 0.054 0.000 1.167 33 Y CA 0.274 58.415 58.100 0.067 0.000 1.230 33 Y CB 1.088 39.604 38.460 0.093 0.000 1.144 33 Y HN 0.227 nan 8.280 nan 0.000 0.529 34 G N -0.204 108.674 108.800 0.130 0.000 2.217 34 G HA2 -0.261 3.736 3.960 0.062 0.000 0.246 34 G HA3 -0.261 3.736 3.960 0.062 0.000 0.246 34 G C 0.620 175.572 174.900 0.086 0.000 0.990 34 G CA -0.177 44.974 45.100 0.085 0.000 0.627 34 G HN 0.617 nan 8.290 nan 0.000 0.522 35 A N 0.347 123.236 122.820 0.114 0.000 2.520 35 A HA 0.531 4.889 4.320 0.062 0.000 0.235 35 A C 0.753 178.389 177.584 0.086 0.000 1.065 35 A CA 1.558 53.644 52.037 0.080 0.000 0.764 35 A CB 0.181 19.231 19.000 0.084 0.000 1.002 35 A HN 0.873 nan 8.150 nan 0.000 0.502 36 T N 2.254 116.852 114.554 0.072 0.000 2.738 36 T HA 0.458 4.845 4.350 0.062 0.000 0.298 36 T C 0.131 174.885 174.700 0.090 0.000 0.962 36 T CA -0.072 62.090 62.100 0.103 0.000 0.972 36 T CB 0.258 69.211 68.868 0.141 0.000 0.928 36 T HN 1.098 nan 8.240 nan 0.000 0.474 37 V N 2.666 122.643 119.914 0.106 0.000 2.532 37 V HA 0.710 4.867 4.120 0.062 0.000 0.295 37 V C -0.388 175.753 176.094 0.078 0.000 1.041 37 V CA -1.044 61.310 62.300 0.089 0.000 0.926 37 V CB 1.057 32.962 31.823 0.137 0.000 0.992 37 V HN 0.773 nan 8.190 nan 0.000 0.457 38 I N 5.118 125.703 120.570 0.025 0.000 2.362 38 I HA 0.443 4.650 4.170 0.062 0.000 0.289 38 I C -0.406 175.776 176.117 0.108 0.000 0.994 38 I CA -0.528 60.807 61.300 0.058 0.000 1.158 38 I CB 1.553 39.517 38.000 -0.060 0.000 1.315 38 I HN 0.475 nan 8.210 nan 0.000 0.451 39 L N 6.800 128.129 121.223 0.175 0.000 2.275 39 L HA 0.542 4.920 4.340 0.062 0.000 0.288 39 L C -0.679 176.333 176.870 0.236 0.000 1.046 39 L CA -0.647 54.298 54.840 0.174 0.000 0.805 39 L CB 1.159 43.325 42.059 0.178 0.000 1.193 39 L HN 0.403 nan 8.230 nan 0.000 0.426 40 L N 2.361 123.685 121.223 0.169 0.000 2.342 40 L HA 0.952 5.330 4.340 0.062 0.000 0.271 40 L C 0.355 177.301 176.870 0.127 0.000 1.008 40 L CA 0.101 55.053 54.840 0.187 0.000 0.818 40 L CB 2.059 44.199 42.059 0.134 0.000 1.296 40 L HN 0.750 nan 8.230 nan 0.000 0.427 41 G N 1.390 110.270 108.800 0.133 0.000 2.494 41 G HA2 0.377 4.374 3.960 0.062 0.000 0.308 41 G HA3 0.377 4.374 3.960 0.062 0.000 0.308 41 G C -0.674 174.273 174.900 0.079 0.000 1.263 41 G CA -0.240 44.904 45.100 0.072 0.000 0.840 41 G HN 0.585 nan 8.290 nan 0.000 0.479 42 R N -0.829 119.693 120.500 0.037 0.000 2.509 42 R HA 0.279 4.656 4.340 0.062 0.000 0.297 42 R C -0.412 175.887 176.300 -0.001 0.000 0.951 42 R CA -0.299 55.827 56.100 0.043 0.000 1.103 42 R CB 0.434 30.761 30.300 0.045 0.000 1.283 42 R HN 0.269 nan 8.270 nan 0.000 0.534 43 N N 1.677 120.338 118.700 -0.065 0.000 2.524 43 N HA 0.107 4.885 4.740 0.062 0.000 0.261 43 N C -0.125 175.233 175.510 -0.252 0.000 0.998 43 N CA -0.165 52.818 53.050 -0.111 0.000 0.915 43 N CB 1.770 40.204 38.487 -0.088 0.000 1.187 43 N HN 0.161 nan 8.380 nan 0.000 0.507 44 E N 1.469 121.503 120.200 -0.277 0.000 2.038 44 E HA -0.263 4.124 4.350 0.062 0.000 0.195 44 E C 0.689 176.954 176.600 -0.558 0.000 1.000 44 E CA 1.420 57.483 56.400 -0.562 0.000 0.803 44 E CB 0.261 29.834 29.700 -0.212 0.000 0.750 44 E HN 0.610 nan 8.360 nan 0.000 0.448 45 E N 1.479 121.512 120.200 -0.279 0.000 2.031 45 E HA -0.180 4.208 4.350 0.062 0.000 0.193 45 E C 1.803 178.274 176.600 -0.214 0.000 0.994 45 E CA 1.454 57.734 56.400 -0.200 0.000 0.800 45 E CB -0.019 29.618 29.700 -0.106 0.000 0.752 45 E HN 0.035 nan 8.360 nan 0.000 0.447 46 K N -0.165 120.119 120.400 -0.194 0.000 2.089 46 K HA -0.182 4.176 4.320 0.062 0.000 0.210 46 K C 2.289 178.751 176.600 -0.230 0.000 1.048 46 K CA 1.661 57.849 56.287 -0.166 0.000 0.926 46 K CB -0.332 32.090 32.500 -0.131 0.000 0.714 46 K HN 0.227 nan 8.250 nan 0.000 0.448 47 L N 0.278 121.262 121.223 -0.399 0.000 2.027 47 L HA -0.175 4.203 4.340 0.062 0.000 0.206 47 L C 2.543 179.058 176.870 -0.591 0.000 1.074 47 L CA 1.115 55.622 54.840 -0.555 0.000 0.745 47 L CB -0.323 41.174 42.059 -0.936 0.000 0.898 47 L HN 0.170 nan 8.230 nan 0.000 0.433 48 R N -0.274 119.837 120.500 -0.649 0.000 2.096 48 R HA -0.247 4.130 4.340 0.062 0.000 0.240 48 R C 2.297 178.544 176.300 -0.089 0.000 1.139 48 R CA 1.820 57.772 56.100 -0.247 0.000 0.952 48 R CB -0.443 29.780 30.300 -0.129 0.000 0.854 48 R HN 0.493 nan 8.270 nan 0.000 0.436 49 Q N -0.028 119.711 119.800 -0.102 0.000 2.050 49 Q HA -0.128 4.250 4.340 0.062 0.000 0.202 49 Q C 2.270 178.283 176.000 0.022 0.000 0.980 49 Q CA 1.659 57.446 55.803 -0.025 0.000 0.840 49 Q CB -0.081 28.641 28.738 -0.026 0.000 0.898 49 Q HN 0.161 nan 8.270 nan 0.000 0.424 50 V N 1.046 120.948 119.914 -0.019 0.000 2.332 50 V HA -0.317 3.840 4.120 0.062 0.000 0.248 50 V C 2.246 178.378 176.094 0.064 0.000 1.055 50 V CA 1.825 64.132 62.300 0.011 0.000 1.038 50 V CB -1.136 30.664 31.823 -0.038 0.000 0.651 50 V HN 0.424 nan 8.190 nan 0.000 0.450 51 A N -0.363 122.496 122.820 0.065 0.000 1.865 51 A HA -0.273 4.085 4.320 0.062 0.000 0.217 51 A C 2.578 180.227 177.584 0.108 0.000 1.191 51 A CA 2.390 54.500 52.037 0.121 0.000 0.623 51 A CB -1.082 18.049 19.000 0.218 0.000 0.826 51 A HN 0.489 nan 8.150 nan 0.000 0.444 52 S N -1.342 114.412 115.700 0.091 0.000 2.380 52 S HA -0.324 4.183 4.470 0.062 0.000 0.229 52 S C 1.931 176.573 174.600 0.070 0.000 1.043 52 S CA 2.206 60.444 58.200 0.064 0.000 1.038 52 S CB -0.576 62.646 63.200 0.037 0.000 0.872 52 S HN 0.783 nan 8.310 nan 0.000 0.456 53 H N -0.136 118.938 119.070 0.007 0.000 2.326 53 H HA 0.088 4.681 4.556 0.062 0.000 0.301 53 H C 2.037 177.371 175.328 0.009 0.000 1.081 53 H CA 1.982 58.031 56.048 0.002 0.000 1.334 53 H CB -0.114 29.643 29.762 -0.008 0.000 1.385 53 H HN 0.419 nan 8.280 nan 0.000 0.504 54 I N 0.194 120.879 120.570 0.191 0.000 2.394 54 I HA -0.238 3.969 4.170 0.062 0.000 0.251 54 I C 2.304 178.477 176.117 0.092 0.000 1.136 54 I CA 1.046 62.419 61.300 0.121 0.000 1.425 54 I CB -0.255 37.798 38.000 0.089 0.000 1.079 54 I HN 0.384 nan 8.210 nan 0.000 0.425 55 N N 1.560 120.308 118.700 0.080 0.000 2.013 55 N HA -0.255 4.523 4.740 0.062 0.000 0.195 55 N C 1.702 177.234 175.510 0.036 0.000 1.051 55 N CA 1.896 54.978 53.050 0.052 0.000 0.851 55 N CB -0.106 38.407 38.487 0.044 0.000 1.044 55 N HN 0.265 nan 8.380 nan 0.000 0.422 56 E N -0.362 119.852 120.200 0.023 0.000 2.265 56 E HA -0.138 4.250 4.350 0.062 0.000 0.196 56 E C 1.647 178.254 176.600 0.012 0.000 0.996 56 E CA 0.789 57.187 56.400 -0.005 0.000 0.832 56 E CB -0.013 29.653 29.700 -0.057 0.000 0.756 56 E HN 0.546 nan 8.360 nan 0.000 0.491 57 E N -0.714 119.515 120.200 0.048 0.000 2.140 57 E HA -0.065 4.323 4.350 0.062 0.000 0.191 57 E C 1.949 178.568 176.600 0.032 0.000 0.973 57 E CA 1.471 57.902 56.400 0.052 0.000 0.829 57 E CB 0.370 30.126 29.700 0.094 0.000 0.781 57 E HN 0.313 nan 8.360 nan 0.000 0.466 58 T N -4.572 110.003 114.554 0.035 0.000 2.999 58 T HA 0.268 4.655 4.350 0.062 0.000 0.247 58 T C 1.556 176.268 174.700 0.021 0.000 1.012 58 T CA 0.692 62.808 62.100 0.026 0.000 1.048 58 T CB 0.991 69.882 68.868 0.039 0.000 1.020 58 T HN 0.209 nan 8.240 nan 0.000 0.478 59 G N 1.498 110.312 108.800 0.023 0.000 2.176 59 G HA2 -0.231 3.767 3.960 0.062 0.000 0.253 59 G HA3 -0.231 3.767 3.960 0.062 0.000 0.253 59 G C 0.112 175.025 174.900 0.022 0.000 0.979 59 G CA 0.072 45.182 45.100 0.017 0.000 0.641 59 G HN 0.771 nan 8.290 nan 0.000 0.530 60 R N 0.579 121.098 120.500 0.032 0.000 2.343 60 R HA 0.527 4.905 4.340 0.062 0.000 0.320 60 R C -0.106 176.224 176.300 0.051 0.000 0.956 60 R CA -0.547 55.576 56.100 0.039 0.000 0.836 60 R CB 0.857 31.185 30.300 0.046 0.000 1.151 60 R HN 0.329 nan 8.270 nan 0.000 0.450 61 Q N 5.475 125.304 119.800 0.048 0.000 2.296 61 Q HA 0.344 4.722 4.340 0.062 0.000 0.257 61 Q C -2.048 173.995 176.000 0.073 0.000 0.942 61 Q CA -1.801 54.038 55.803 0.060 0.000 0.939 61 Q CB 1.215 29.982 28.738 0.049 0.000 1.198 61 Q HN 0.335 nan 8.270 nan 0.000 0.429 62 P HA 0.021 nan 4.420 nan 0.000 0.272 62 P C -1.072 176.285 177.300 0.094 0.000 1.240 62 P CA -0.122 63.047 63.100 0.114 0.000 0.791 62 P CB 0.728 32.506 31.700 0.131 0.000 0.978 63 Q N 0.421 120.267 119.800 0.076 0.000 2.222 63 Q HA 0.363 4.740 4.340 0.062 0.000 0.252 63 Q C -0.586 175.380 176.000 -0.058 0.000 0.926 63 Q CA -0.402 55.342 55.803 -0.098 0.000 0.899 63 Q CB 1.531 30.204 28.738 -0.108 0.000 1.250 63 Q HN 0.565 nan 8.270 nan 0.000 0.441 64 W N 1.763 122.901 121.300 -0.270 0.000 2.781 64 W HA 0.698 5.392 4.660 0.056 0.000 0.345 64 W C -1.911 174.348 176.519 -0.434 0.000 1.085 64 W CA -0.922 56.304 57.345 -0.198 0.000 1.198 64 W CB 0.594 30.002 29.460 -0.086 0.000 1.423 64 W HN 0.458 nan 8.180 nan 0.000 0.532 65 F N 2.013 122.189 119.950 0.377 0.000 2.588 65 F HA 0.443 5.009 4.527 0.064 0.000 0.310 65 F C -0.036 175.964 175.800 0.334 0.000 1.082 65 F CA -1.237 56.900 58.000 0.227 0.000 0.929 65 F CB 1.794 40.840 39.000 0.077 0.000 1.254 65 F HN -0.028 nan 8.300 nan 0.000 0.455 66 I N 3.944 124.802 120.570 0.479 0.000 2.304 66 I HA 0.341 4.549 4.170 0.062 0.000 0.291 66 I C -0.908 175.339 176.117 0.217 0.000 1.018 66 I CA -0.488 61.008 61.300 0.325 0.000 1.260 66 I CB 1.007 39.184 38.000 0.295 0.000 1.390 66 I HN 0.371 nan 8.210 nan 0.000 0.475 67 L N 6.884 128.205 121.223 0.164 0.000 2.446 67 L HA 0.399 4.776 4.340 0.062 0.000 0.268 67 L C -0.585 176.341 176.870 0.093 0.000 0.975 67 L CA -0.318 54.589 54.840 0.112 0.000 0.848 67 L CB 1.540 43.652 42.059 0.089 0.000 1.225 67 L HN 0.368 nan 8.230 nan 0.000 0.410 68 D N 4.544 124.993 120.400 0.081 0.000 2.374 68 D HA 0.170 4.848 4.640 0.062 0.000 0.240 68 D C 1.049 177.388 176.300 0.066 0.000 1.229 68 D CA 0.030 54.071 54.000 0.069 0.000 0.895 68 D CB 0.684 41.521 40.800 0.062 0.000 1.046 68 D HN 0.596 nan 8.370 nan 0.000 0.498 69 L N 3.209 124.474 121.223 0.070 0.000 2.633 69 L HA -0.072 4.305 4.340 0.062 0.000 0.235 69 L C 1.777 178.688 176.870 0.069 0.000 1.163 69 L CA 0.026 54.909 54.840 0.072 0.000 0.859 69 L CB -0.239 41.870 42.059 0.082 0.000 0.973 69 L HN 0.381 nan 8.230 nan 0.000 0.451 70 L N -0.198 121.063 121.223 0.063 0.000 2.307 70 L HA -0.014 4.363 4.340 0.062 0.000 0.211 70 L C 2.210 179.115 176.870 0.058 0.000 1.099 70 L CA 1.720 56.596 54.840 0.060 0.000 0.816 70 L CB -0.154 41.938 42.059 0.055 0.000 0.952 70 L HN 0.313 nan 8.230 nan 0.000 0.455 71 T N -4.449 110.139 114.554 0.056 0.000 2.975 71 T HA 0.138 4.526 4.350 0.062 0.000 0.257 71 T C 0.878 175.609 174.700 0.051 0.000 1.003 71 T CA 0.160 62.292 62.100 0.052 0.000 0.932 71 T CB -1.273 67.624 68.868 0.048 0.000 1.087 71 T HN 0.335 nan 8.240 nan 0.000 0.512 72 C N 3.773 123.105 119.300 0.053 0.000 2.703 72 C HA 0.656 5.153 4.460 0.062 0.000 0.411 72 C C 0.999 176.016 174.990 0.045 0.000 1.290 72 C CA -0.584 58.462 59.018 0.047 0.000 2.054 72 C CB -0.351 27.416 27.740 0.045 0.000 2.732 72 C HN 0.605 nan 8.230 nan 0.000 0.650 73 T N -0.474 114.101 114.554 0.036 0.000 2.950 73 T HA 0.377 4.765 4.350 0.062 0.000 0.288 73 T C 0.935 175.647 174.700 0.020 0.000 1.035 73 T CA 0.105 62.226 62.100 0.035 0.000 1.028 73 T CB 1.403 70.291 68.868 0.033 0.000 1.109 73 T HN 0.892 nan 8.240 nan 0.000 0.514 74 S N -0.154 115.558 115.700 0.020 0.000 2.374 74 S HA -0.212 4.295 4.470 0.062 0.000 0.227 74 S C 1.879 176.471 174.600 -0.012 0.000 1.037 74 S CA 2.122 60.318 58.200 -0.005 0.000 1.024 74 S CB -0.706 62.502 63.200 0.014 0.000 0.861 74 S HN 0.863 nan 8.310 nan 0.000 0.456 75 E N 1.565 121.767 120.200 0.003 0.000 2.023 75 E HA -0.156 4.232 4.350 0.062 0.000 0.196 75 E C 1.613 178.210 176.600 -0.005 0.000 1.003 75 E CA 2.080 58.480 56.400 0.000 0.000 0.809 75 E CB -0.695 29.010 29.700 0.010 0.000 0.755 75 E HN 0.463 nan 8.360 nan 0.000 0.449 76 D N -0.417 119.986 120.400 0.004 0.000 2.149 76 D HA -0.205 4.472 4.640 0.062 0.000 0.194 76 D C 2.109 178.403 176.300 -0.011 0.000 1.001 76 D CA 1.686 55.690 54.000 0.006 0.000 0.849 76 D CB -0.669 40.144 40.800 0.021 0.000 0.939 76 D HN 0.337 nan 8.370 nan 0.000 0.449 77 C N 0.363 119.650 119.300 -0.022 0.000 2.457 77 C HA -0.032 4.465 4.460 0.062 0.000 0.278 77 C C 2.685 177.636 174.990 -0.064 0.000 1.309 77 C CA 0.058 59.049 59.018 -0.046 0.000 1.735 77 C CB -0.886 26.820 27.740 -0.056 0.000 1.992 77 C HN 0.384 nan 8.230 nan 0.000 0.493 78 Q N 0.680 120.448 119.800 -0.053 0.000 2.046 78 Q HA -0.216 4.162 4.340 0.062 0.000 0.200 78 Q C 2.337 178.305 176.000 -0.054 0.000 0.975 78 Q CA 1.427 57.198 55.803 -0.053 0.000 0.836 78 Q CB -0.225 28.491 28.738 -0.036 0.000 0.896 78 Q HN 0.704 nan 8.270 nan 0.000 0.428 79 Q N 0.378 120.153 119.800 -0.041 0.000 1.998 79 Q HA -0.242 4.135 4.340 0.062 0.000 0.209 79 Q C 2.212 178.168 176.000 -0.072 0.000 1.002 79 Q CA 1.708 57.487 55.803 -0.039 0.000 0.858 79 Q CB -0.392 28.336 28.738 -0.017 0.000 0.932 79 Q HN 0.282 nan 8.270 nan 0.000 0.416 80 L N 0.695 121.862 121.223 -0.094 0.000 2.021 80 L HA -0.256 4.121 4.340 0.062 0.000 0.215 80 L C 2.146 178.863 176.870 -0.255 0.000 1.074 80 L CA 2.489 57.215 54.840 -0.191 0.000 0.760 80 L CB -0.945 41.008 42.059 -0.176 0.000 0.889 80 L HN 0.202 nan 8.230 nan 0.000 0.433 81 A N -1.390 121.323 122.820 -0.177 0.000 1.972 81 A HA -0.252 4.105 4.320 0.062 0.000 0.219 81 A C 2.217 179.728 177.584 -0.121 0.000 1.169 81 A CA 1.836 53.778 52.037 -0.160 0.000 0.635 81 A CB -0.580 18.350 19.000 -0.116 0.000 0.810 81 A HN 0.724 nan 8.150 nan 0.000 0.446 82 Q N -0.786 118.959 119.800 -0.092 0.000 2.079 82 Q HA -0.136 4.241 4.340 0.062 0.000 0.200 82 Q C 2.396 178.363 176.000 -0.054 0.000 0.974 82 Q CA 1.278 57.047 55.803 -0.057 0.000 0.840 82 Q CB -0.164 28.550 28.738 -0.039 0.000 0.898 82 Q HN 0.616 nan 8.270 nan 0.000 0.430 83 R N 0.282 120.730 120.500 -0.087 0.000 2.096 83 R HA -0.167 4.210 4.340 0.062 0.000 0.240 83 R C 2.255 178.516 176.300 -0.065 0.000 1.139 83 R CA 1.424 57.482 56.100 -0.070 0.000 0.952 83 R CB -0.485 29.745 30.300 -0.116 0.000 0.854 83 R HN 0.291 nan 8.270 nan 0.000 0.436 84 I N 0.613 121.062 120.570 -0.201 0.000 2.226 84 I HA -0.248 3.960 4.170 0.062 0.000 0.245 84 I C 2.598 178.784 176.117 0.115 0.000 1.100 84 I CA 1.265 62.518 61.300 -0.078 0.000 1.374 84 I CB -0.380 37.457 38.000 -0.272 0.000 1.057 84 I HN 0.189 nan 8.210 nan 0.000 0.413 85 A N 0.085 122.916 122.820 0.018 0.000 2.019 85 A HA -0.134 4.224 4.320 0.062 0.000 0.219 85 A C 2.423 180.035 177.584 0.048 0.000 1.164 85 A CA 1.461 53.519 52.037 0.035 0.000 0.644 85 A CB -0.796 18.200 19.000 -0.007 0.000 0.805 85 A HN 0.264 nan 8.150 nan 0.000 0.449 86 V N 1.440 121.380 119.914 0.042 0.000 2.307 86 V HA -0.231 3.927 4.120 0.062 0.000 0.245 86 V C 1.947 178.036 176.094 -0.008 0.000 1.045 86 V CA 2.097 64.409 62.300 0.019 0.000 1.024 86 V CB -0.706 31.128 31.823 0.018 0.000 0.651 86 V HN 0.718 nan 8.190 nan 0.000 0.449 87 N N -1.830 116.866 118.700 -0.008 0.000 2.422 87 N HA 0.007 4.784 4.740 0.062 0.000 0.181 87 N C -0.335 174.905 175.510 -0.450 0.000 1.080 87 N CA 0.410 53.309 53.050 -0.251 0.000 0.893 87 N CB 0.389 38.637 38.487 -0.400 0.000 0.973 87 N HN 0.451 nan 8.380 nan 0.000 0.456 88 Y N 0.176 120.473 120.300 -0.004 0.000 2.477 88 Y HA 0.348 4.936 4.550 0.063 0.000 0.347 88 Y C -1.922 173.963 175.900 -0.025 0.000 0.981 88 Y CA -1.908 56.184 58.100 -0.013 0.000 1.033 88 Y CB 2.420 40.871 38.460 -0.015 0.000 1.245 88 Y HN -0.142 nan 8.280 nan 0.000 0.455 89 P HA 0.221 nan 4.420 nan 0.000 0.274 89 P C -0.723 176.600 177.300 0.039 0.000 1.352 89 P CA 0.284 63.416 63.100 0.054 0.000 0.947 89 P CB 1.010 32.727 31.700 0.028 0.000 1.437 90 R N -1.637 118.893 120.500 0.050 0.000 3.221 90 R HA 0.437 4.815 4.340 0.062 0.000 0.274 90 R C -2.074 174.205 176.300 -0.034 0.000 0.909 90 R CA -0.948 55.150 56.100 -0.004 0.000 0.803 90 R CB -0.247 30.044 30.300 -0.015 0.000 1.513 90 R HN -0.150 nan 8.270 nan 0.000 0.491 91 L N 0.949 122.126 121.223 -0.077 0.000 2.528 91 L HA 0.359 4.736 4.340 0.062 0.000 0.267 91 L C -0.497 176.303 176.870 -0.116 0.000 0.961 91 L CA -0.753 54.017 54.840 -0.118 0.000 0.866 91 L CB 2.257 44.222 42.059 -0.156 0.000 1.248 91 L HN 0.700 nan 8.230 nan 0.000 0.404 92 D N 2.400 122.731 120.400 -0.115 0.000 2.355 92 D HA 0.150 4.828 4.640 0.062 0.000 0.218 92 D C 0.741 176.946 176.300 -0.159 0.000 1.004 92 D CA 0.556 54.482 54.000 -0.122 0.000 0.880 92 D CB 1.054 41.788 40.800 -0.110 0.000 0.911 92 D HN 0.654 nan 8.370 nan 0.000 0.528 93 G N -0.434 108.258 108.800 -0.180 0.000 2.691 93 G HA2 0.414 4.411 3.960 0.062 0.000 0.298 93 G HA3 0.414 4.411 3.960 0.062 0.000 0.298 93 G C -1.712 173.056 174.900 -0.221 0.000 1.471 93 G CA -0.471 44.503 45.100 -0.211 0.000 0.912 93 G HN -0.058 nan 8.290 nan 0.000 0.553 94 V N 1.878 121.652 119.914 -0.234 0.000 2.569 94 V HA 0.578 4.735 4.120 0.062 0.000 0.301 94 V C -0.902 175.024 176.094 -0.280 0.000 1.044 94 V CA -0.747 61.379 62.300 -0.291 0.000 0.874 94 V CB 1.685 33.279 31.823 -0.381 0.000 1.002 94 V HN 0.826 nan 8.190 nan 0.000 0.424 95 L N 5.049 126.151 121.223 -0.203 0.000 2.276 95 L HA 0.564 4.942 4.340 0.062 0.000 0.286 95 L C -0.235 176.551 176.870 -0.139 0.000 1.024 95 L CA 0.023 54.814 54.840 -0.082 0.000 0.826 95 L CB 0.733 42.878 42.059 0.145 0.000 1.211 95 L HN 0.579 nan 8.230 nan 0.000 0.422 96 H N 4.283 123.289 119.070 -0.108 0.000 2.969 96 H HA 0.158 4.750 4.556 0.061 0.000 0.269 96 H C 0.260 175.615 175.328 0.045 0.000 1.223 96 H CA 0.302 56.312 56.048 -0.063 0.000 1.400 96 H CB 0.661 30.316 29.762 -0.177 0.000 1.500 96 H HN 0.781 nan 8.280 nan 0.000 0.486 97 N N 2.252 121.053 118.700 0.168 0.000 2.463 97 N HA 0.052 4.829 4.740 0.062 0.000 0.183 97 N C 0.416 176.016 175.510 0.151 0.000 1.064 97 N CA 0.041 53.190 53.050 0.165 0.000 0.879 97 N CB 0.454 39.018 38.487 0.129 0.000 1.148 97 N HN 0.461 nan 8.380 nan 0.000 0.451 98 A N -0.015 122.890 122.820 0.141 0.000 2.565 98 A HA 0.479 4.836 4.320 0.062 0.000 0.237 98 A C 0.527 178.193 177.584 0.138 0.000 1.053 98 A CA 0.748 52.860 52.037 0.126 0.000 0.755 98 A CB -0.465 18.608 19.000 0.121 0.000 0.980 98 A HN 0.445 nan 8.150 nan 0.000 0.506 99 G N -0.024 108.856 108.800 0.134 0.000 2.720 99 G HA2 0.575 4.572 3.960 0.062 0.000 0.295 99 G HA3 0.575 4.572 3.960 0.062 0.000 0.295 99 G C -1.789 173.204 174.900 0.156 0.000 1.437 99 G CA -0.555 44.644 45.100 0.164 0.000 0.886 99 G HN 1.218 nan 8.290 nan 0.000 0.509 100 L N 1.655 122.985 121.223 0.179 0.000 2.376 100 L HA 0.594 4.971 4.340 0.062 0.000 0.275 100 L C 0.604 177.591 176.870 0.195 0.000 0.987 100 L CA -0.785 54.139 54.840 0.140 0.000 0.828 100 L CB 1.860 43.978 42.059 0.098 0.000 1.249 100 L HN 0.551 nan 8.230 nan 0.000 0.409 101 L N 4.886 126.160 121.223 0.084 0.000 2.049 101 L HA 0.498 4.875 4.340 0.062 0.000 0.203 101 L C 1.253 178.126 176.870 0.005 0.000 1.074 101 L CA 1.861 56.672 54.840 -0.049 0.000 0.749 101 L CB -0.748 41.217 42.059 -0.157 0.000 0.907 101 L HN 0.962 nan 8.230 nan 0.000 0.439 102 G N -0.802 108.000 108.800 0.004 0.000 2.598 102 G HA2 -0.261 3.737 3.960 0.062 0.000 0.244 102 G HA3 -0.261 3.737 3.960 0.062 0.000 0.244 102 G C -0.819 174.064 174.900 -0.027 0.000 1.302 102 G CA -0.043 45.061 45.100 0.008 0.000 0.903 102 G HN 0.343 nan 8.290 nan 0.000 0.575 103 D N 0.421 120.817 120.400 -0.007 0.000 2.312 103 D HA 0.436 5.114 4.640 0.062 0.000 0.252 103 D C 0.369 176.616 176.300 -0.087 0.000 1.150 103 D CA -0.079 53.898 54.000 -0.037 0.000 0.870 103 D CB 1.608 42.413 40.800 0.009 0.000 1.153 103 D HN 0.412 nan 8.370 nan 0.000 0.457 104 V N 3.408 123.207 119.914 -0.191 0.000 2.320 104 V HA 0.349 4.506 4.120 0.062 0.000 0.265 104 V C 0.396 176.345 176.094 -0.243 0.000 1.048 104 V CA -0.308 61.796 62.300 -0.327 0.000 0.865 104 V CB -0.088 31.388 31.823 -0.578 0.000 1.043 104 V HN 0.855 nan 8.190 nan 0.000 0.474 105 C N 4.203 123.405 119.300 -0.163 0.000 3.275 105 C HA 0.545 5.042 4.460 0.062 0.000 0.345 105 C C -3.210 171.755 174.990 -0.042 0.000 1.257 105 C CA -1.690 57.266 59.018 -0.105 0.000 1.203 105 C CB 1.572 29.271 27.740 -0.069 0.000 1.492 105 C HN 0.550 nan 8.230 nan 0.000 0.484 106 P HA -0.044 nan 4.420 nan 0.000 0.264 106 P C 1.196 178.512 177.300 0.027 0.000 1.156 106 P CA 0.824 63.923 63.100 -0.002 0.000 0.756 106 P CB 0.401 32.095 31.700 -0.010 0.000 0.764 107 M N 2.332 121.961 119.600 0.048 0.000 2.267 107 M HA -0.137 4.380 4.480 0.062 0.000 0.263 107 M C 1.989 178.298 176.300 0.015 0.000 1.063 107 M CA 2.108 57.446 55.300 0.063 0.000 1.090 107 M CB -1.581 31.056 32.600 0.062 0.000 1.392 107 M HN 0.460 nan 8.290 nan 0.000 0.422 108 S N -0.415 115.287 115.700 0.003 0.000 2.440 108 S HA -0.153 4.355 4.470 0.062 0.000 0.238 108 S C 1.573 176.168 174.600 -0.008 0.000 1.010 108 S CA 1.317 59.511 58.200 -0.011 0.000 0.972 108 S CB -0.314 62.880 63.200 -0.011 0.000 0.774 108 S HN 0.611 nan 8.310 nan 0.000 0.501 109 E N -0.099 120.104 120.200 0.004 0.000 2.434 109 E HA 0.141 4.529 4.350 0.062 0.000 0.207 109 E C -0.128 176.486 176.600 0.024 0.000 0.929 109 E CA -0.310 56.093 56.400 0.005 0.000 1.001 109 E CB 0.192 29.888 29.700 -0.005 0.000 1.016 109 E HN 0.426 nan 8.360 nan 0.000 0.502 110 Q N 2.153 121.987 119.800 0.056 0.000 2.549 110 Q HA -0.115 4.263 4.340 0.062 0.000 0.347 110 Q C -0.159 175.898 176.000 0.095 0.000 1.081 110 Q CA 0.803 56.676 55.803 0.116 0.000 1.093 110 Q CB 0.129 29.006 28.738 0.232 0.000 1.067 110 Q HN 0.188 nan 8.270 nan 0.000 0.398 111 D N 4.109 124.571 120.400 0.102 0.000 2.351 111 D HA 0.071 4.748 4.640 0.062 0.000 0.251 111 D C -1.750 174.630 176.300 0.135 0.000 1.137 111 D CA -1.871 52.181 54.000 0.086 0.000 0.879 111 D CB 1.208 42.050 40.800 0.070 0.000 1.181 111 D HN 0.172 nan 8.370 nan 0.000 0.448 112 P HA -0.123 nan 4.420 nan 0.000 0.217 112 P C 1.198 178.585 177.300 0.145 0.000 1.150 112 P CA 0.817 63.966 63.100 0.082 0.000 0.832 112 P CB 0.377 32.081 31.700 0.007 0.000 0.787 113 Q N -0.227 119.638 119.800 0.108 0.000 2.049 113 Q HA -0.073 4.304 4.340 0.062 0.000 0.198 113 Q C 2.154 178.232 176.000 0.131 0.000 0.971 113 Q CA 1.248 57.114 55.803 0.106 0.000 0.833 113 Q CB -1.116 27.664 28.738 0.070 0.000 0.896 113 Q HN 0.050 nan 8.270 nan 0.000 0.434 114 V N 0.513 120.503 119.914 0.127 0.000 2.287 114 V HA -0.268 3.889 4.120 0.062 0.000 0.248 114 V C 2.057 178.247 176.094 0.160 0.000 1.053 114 V CA 1.921 64.292 62.300 0.119 0.000 1.027 114 V CB -0.875 31.002 31.823 0.090 0.000 0.646 114 V HN 0.532 nan 8.190 nan 0.000 0.447 115 W N 1.048 122.373 121.300 0.042 0.000 2.304 115 W HA -0.283 4.411 4.660 0.057 0.000 0.315 115 W C 2.363 178.913 176.519 0.052 0.000 1.233 115 W CA 2.528 59.904 57.345 0.050 0.000 1.261 115 W CB -0.447 29.036 29.460 0.038 0.000 1.150 115 W HN 0.377 nan 8.180 nan 0.000 0.494 116 Q N -0.593 119.415 119.800 0.347 0.000 2.172 116 Q HA -0.156 4.221 4.340 0.062 0.000 0.200 116 Q C 1.661 177.732 176.000 0.120 0.000 0.964 116 Q CA 1.437 57.383 55.803 0.239 0.000 0.855 116 Q CB -0.431 28.429 28.738 0.203 0.000 0.918 116 Q HN 0.186 nan 8.270 nan 0.000 0.444 117 D N 0.418 120.877 120.400 0.098 0.000 2.149 117 D HA -0.122 4.555 4.640 0.062 0.000 0.198 117 D C 1.950 178.276 176.300 0.043 0.000 0.990 117 D CA 0.902 54.942 54.000 0.068 0.000 0.839 117 D CB -0.043 40.795 40.800 0.064 0.000 0.948 117 D HN 0.043 nan 8.370 nan 0.000 0.460 118 V N 0.801 120.719 119.914 0.007 0.000 2.548 118 V HA -0.161 3.997 4.120 0.062 0.000 0.249 118 V C 2.326 178.392 176.094 -0.047 0.000 1.055 118 V CA 1.012 63.297 62.300 -0.023 0.000 1.065 118 V CB -0.218 31.549 31.823 -0.094 0.000 0.681 118 V HN 0.210 nan 8.190 nan 0.000 0.462 119 M N -0.768 118.789 119.600 -0.072 0.000 2.288 119 M HA -0.075 4.442 4.480 0.062 0.000 0.266 119 M C 2.190 178.501 176.300 0.019 0.000 1.072 119 M CA 1.372 56.642 55.300 -0.049 0.000 1.132 119 M CB -0.820 31.766 32.600 -0.024 0.000 1.386 119 M HN 0.372 nan 8.290 nan 0.000 0.432 120 Q N 0.594 120.420 119.800 0.044 0.000 2.016 120 Q HA -0.070 4.308 4.340 0.062 0.000 0.200 120 Q C 1.992 178.033 176.000 0.068 0.000 0.978 120 Q CA 1.733 57.576 55.803 0.066 0.000 0.833 120 Q CB -0.360 28.421 28.738 0.071 0.000 0.895 120 Q HN 0.271 nan 8.270 nan 0.000 0.427 121 V N 1.287 121.238 119.914 0.061 0.000 2.261 121 V HA -0.262 3.895 4.120 0.062 0.000 0.246 121 V C 1.778 177.913 176.094 0.069 0.000 1.047 121 V CA 2.196 64.538 62.300 0.070 0.000 1.015 121 V CB -0.706 31.160 31.823 0.073 0.000 0.642 121 V HN 0.413 nan 8.190 nan 0.000 0.446 122 N N -0.731 117.999 118.700 0.050 0.000 2.333 122 N HA -0.028 4.749 4.740 0.062 0.000 0.178 122 N C 1.392 176.918 175.510 0.027 0.000 1.018 122 N CA 1.012 54.084 53.050 0.038 0.000 0.882 122 N CB 0.154 38.643 38.487 0.004 0.000 0.984 122 N HN 0.372 nan 8.380 nan 0.000 0.434 123 V N 0.331 120.262 119.914 0.029 0.000 2.721 123 V HA 0.097 4.254 4.120 0.062 0.000 0.236 123 V C 1.371 177.531 176.094 0.109 0.000 1.116 123 V CA 0.679 63.000 62.300 0.035 0.000 1.148 123 V CB -0.297 31.526 31.823 -0.001 0.000 0.886 123 V HN 0.120 nan 8.190 nan 0.000 0.490 124 N N 1.466 120.238 118.700 0.121 0.000 2.171 124 N HA -0.007 4.770 4.740 0.062 0.000 0.184 124 N C 1.751 177.408 175.510 0.246 0.000 1.021 124 N CA 1.602 54.779 53.050 0.211 0.000 0.854 124 N CB -0.517 38.061 38.487 0.151 0.000 0.994 124 N HN 0.452 nan 8.380 nan 0.000 0.426 125 A N 0.220 123.125 122.820 0.142 0.000 1.929 125 A HA -0.024 4.334 4.320 0.062 0.000 0.216 125 A C 2.199 179.827 177.584 0.072 0.000 1.176 125 A CA 1.547 53.642 52.037 0.096 0.000 0.628 125 A CB -0.889 18.161 19.000 0.083 0.000 0.816 125 A HN 0.281 nan 8.150 nan 0.000 0.444 126 T N -0.358 114.242 114.554 0.077 0.000 2.821 126 T HA -0.090 4.297 4.350 0.062 0.000 0.267 126 T C 1.589 176.292 174.700 0.005 0.000 1.046 126 T CA 1.404 63.498 62.100 -0.009 0.000 1.139 126 T CB -0.394 68.460 68.868 -0.024 0.000 0.871 126 T HN 0.525 nan 8.240 nan 0.000 0.454 127 F N 2.152 122.099 119.950 -0.005 0.000 2.046 127 F HA -0.068 4.479 4.527 0.034 0.000 0.297 127 F C 2.180 178.007 175.800 0.045 0.000 1.123 127 F CA 1.386 59.400 58.000 0.024 0.000 1.199 127 F CB -0.642 38.369 39.000 0.018 0.000 0.972 127 F HN 0.020 nan 8.300 nan 0.000 0.474 128 M N -0.343 118.934 119.600 -0.538 0.000 2.159 128 M HA -0.153 4.365 4.480 0.062 0.000 0.263 128 M C 2.143 178.243 176.300 -0.334 0.000 1.063 128 M CA 1.449 56.361 55.300 -0.647 0.000 1.110 128 M CB -0.534 31.932 32.600 -0.223 0.000 1.374 128 M HN 0.406 nan 8.290 nan 0.000 0.411 129 L N -0.031 121.109 121.223 -0.138 0.000 2.027 129 L HA -0.117 4.261 4.340 0.062 0.000 0.206 129 L C 2.283 179.155 176.870 0.003 0.000 1.074 129 L CA 1.968 56.794 54.840 -0.023 0.000 0.745 129 L CB -0.944 41.182 42.059 0.111 0.000 0.898 129 L HN 0.179 nan 8.230 nan 0.000 0.433 130 T N -0.741 113.840 114.554 0.046 0.000 2.699 130 T HA -0.282 4.106 4.350 0.062 0.000 0.268 130 T C 1.804 176.494 174.700 -0.017 0.000 1.036 130 T CA 1.843 64.010 62.100 0.112 0.000 1.147 130 T CB -0.219 68.754 68.868 0.175 0.000 0.862 130 T HN 0.452 nan 8.240 nan 0.000 0.446 131 Q N 0.298 120.011 119.800 -0.146 0.000 2.061 131 Q HA -0.095 4.283 4.340 0.062 0.000 0.204 131 Q C 2.502 178.437 176.000 -0.108 0.000 0.984 131 Q CA 1.499 57.210 55.803 -0.154 0.000 0.846 131 Q CB -0.288 28.228 28.738 -0.371 0.000 0.902 131 Q HN 0.563 nan 8.270 nan 0.000 0.421 132 A N -0.138 122.606 122.820 -0.128 0.000 2.178 132 A HA -0.070 4.287 4.320 0.062 0.000 0.218 132 A C 1.560 179.091 177.584 -0.088 0.000 1.157 132 A CA 0.872 52.851 52.037 -0.097 0.000 0.689 132 A CB -0.118 18.822 19.000 -0.099 0.000 0.787 132 A HN 0.400 nan 8.150 nan 0.000 0.465 133 L N -1.714 119.457 121.223 -0.088 0.000 2.858 133 L HA 0.253 4.631 4.340 0.062 0.000 0.251 133 L C 1.781 178.587 176.870 -0.107 0.000 1.149 133 L CA -0.091 54.687 54.840 -0.104 0.000 0.955 133 L CB 0.104 42.090 42.059 -0.121 0.000 1.289 133 L HN 0.251 nan 8.230 nan 0.000 0.542 134 L N 0.891 122.057 121.223 -0.095 0.000 2.093 134 L HA -0.071 4.306 4.340 0.062 0.000 0.208 134 L C -0.229 176.566 176.870 -0.124 0.000 1.085 134 L CA 1.277 56.035 54.840 -0.136 0.000 0.755 134 L CB -1.135 40.855 42.059 -0.115 0.000 0.904 134 L HN 0.208 nan 8.230 nan 0.000 0.435 135 P HA -0.215 nan 4.420 nan 0.000 0.214 135 P C 1.920 179.182 177.300 -0.064 0.000 1.163 135 P CA 1.560 64.629 63.100 -0.053 0.000 0.883 135 P CB 0.025 31.705 31.700 -0.033 0.000 0.788 136 L N -1.337 119.843 121.223 -0.071 0.000 2.079 136 L HA -0.170 4.208 4.340 0.062 0.000 0.210 136 L C 2.835 179.653 176.870 -0.087 0.000 1.081 136 L CA 1.217 56.014 54.840 -0.070 0.000 0.752 136 L CB -0.874 41.137 42.059 -0.080 0.000 0.896 136 L HN -0.096 nan 8.230 nan 0.000 0.433 137 L N -0.965 120.188 121.223 -0.116 0.000 2.093 137 L HA -0.220 4.157 4.340 0.062 0.000 0.208 137 L C 2.417 179.213 176.870 -0.123 0.000 1.085 137 L CA 0.982 55.741 54.840 -0.136 0.000 0.755 137 L CB -0.248 41.706 42.059 -0.176 0.000 0.904 137 L HN 0.263 nan 8.230 nan 0.000 0.435 138 L N -0.325 120.826 121.223 -0.120 0.000 2.127 138 L HA -0.249 4.128 4.340 0.062 0.000 0.211 138 L C 2.277 179.116 176.870 -0.051 0.000 1.089 138 L CA 1.302 56.091 54.840 -0.085 0.000 0.757 138 L CB -0.407 41.617 42.059 -0.058 0.000 0.899 138 L HN 0.237 nan 8.230 nan 0.000 0.434 139 K N -0.701 119.670 120.400 -0.049 0.000 2.515 139 K HA -0.031 4.326 4.320 0.062 0.000 0.196 139 K C 1.044 177.622 176.600 -0.036 0.000 1.038 139 K CA 0.012 56.279 56.287 -0.034 0.000 0.967 139 K CB 0.007 32.491 32.500 -0.027 0.000 0.780 139 K HN 0.117 nan 8.250 nan 0.000 0.483 140 S N 1.370 117.040 115.700 -0.051 0.000 2.617 140 S HA -0.015 4.492 4.470 0.062 0.000 0.269 140 S C 0.988 175.561 174.600 -0.045 0.000 1.292 140 S CA -0.719 57.450 58.200 -0.052 0.000 1.010 140 S CB 0.945 64.101 63.200 -0.073 0.000 0.944 140 S HN 0.334 nan 8.310 nan 0.000 0.536 141 D N 1.690 122.064 120.400 -0.042 0.000 2.234 141 D HA 0.029 4.706 4.640 0.062 0.000 0.205 141 D C 0.645 176.919 176.300 -0.043 0.000 0.962 141 D CA 0.895 54.873 54.000 -0.036 0.000 0.855 141 D CB 0.011 40.792 40.800 -0.032 0.000 0.951 141 D HN 0.466 nan 8.370 nan 0.000 0.500 142 A N 0.633 123.418 122.820 -0.059 0.000 2.709 142 A HA 0.519 4.876 4.320 0.062 0.000 0.241 142 A C 0.801 178.330 177.584 -0.091 0.000 0.879 142 A CA -0.056 51.939 52.037 -0.070 0.000 1.120 142 A CB 0.062 19.015 19.000 -0.078 0.000 1.226 142 A HN 0.250 nan 8.150 nan 0.000 0.468 143 G N 0.263 109.008 108.800 -0.091 0.000 2.469 143 G HA2 0.304 4.302 3.960 0.062 0.000 0.229 143 G HA3 0.304 4.302 3.960 0.062 0.000 0.229 143 G C 0.166 174.994 174.900 -0.120 0.000 1.222 143 G CA 0.953 45.985 45.100 -0.113 0.000 0.861 143 G HN 0.706 nan 8.290 nan 0.000 0.538 144 S N 0.557 116.172 115.700 -0.141 0.000 2.605 144 S HA 0.469 4.977 4.470 0.062 0.000 0.308 144 S C -0.801 173.713 174.600 -0.144 0.000 1.113 144 S CA -0.715 57.403 58.200 -0.137 0.000 1.049 144 S CB 1.067 64.165 63.200 -0.169 0.000 1.001 144 S HN 0.671 nan 8.310 nan 0.000 0.480 145 L N 6.720 127.878 121.223 -0.108 0.000 2.305 145 L HA 0.754 5.131 4.340 0.062 0.000 0.284 145 L C -1.276 175.530 176.870 -0.106 0.000 1.013 145 L CA -0.272 54.483 54.840 -0.142 0.000 0.819 145 L CB 1.394 43.394 42.059 -0.098 0.000 1.227 145 L HN 0.440 nan 8.230 nan 0.000 0.417 146 V N 5.839 125.638 119.914 -0.192 0.000 2.588 146 V HA 0.506 4.663 4.120 0.062 0.000 0.304 146 V C -0.365 175.607 176.094 -0.204 0.000 1.042 146 V CA -0.464 61.788 62.300 -0.079 0.000 0.877 146 V CB 1.500 33.299 31.823 -0.039 0.000 0.996 146 V HN 0.550 nan 8.190 nan 0.000 0.425 147 F N 1.241 121.256 119.950 0.109 0.000 2.450 147 F HA 0.666 5.226 4.527 0.055 0.000 0.328 147 F C 0.778 176.621 175.800 0.072 0.000 1.068 147 F CA -0.593 57.472 58.000 0.108 0.000 1.007 147 F CB 1.790 40.820 39.000 0.050 0.000 1.251 147 F HN 0.317 nan 8.300 nan 0.000 0.492 148 T N 0.432 115.154 114.554 0.281 0.000 2.779 148 T HA 0.435 4.823 4.350 0.062 0.000 0.280 148 T C -0.288 174.471 174.700 0.098 0.000 0.987 148 T CA -0.615 61.588 62.100 0.172 0.000 0.966 148 T CB 1.647 70.628 68.868 0.189 0.000 0.933 148 T HN 0.558 nan 8.240 nan 0.000 0.442 149 S N 1.747 117.466 115.700 0.032 0.000 2.721 149 S HA 0.882 5.390 4.470 0.062 0.000 0.296 149 S C -0.403 174.148 174.600 -0.081 0.000 1.093 149 S CA -0.571 57.584 58.200 -0.075 0.000 0.959 149 S CB 1.433 64.562 63.200 -0.118 0.000 1.301 149 S HN 0.694 nan 8.310 nan 0.000 0.550 150 S N -0.733 114.871 115.700 -0.160 0.000 2.570 150 S HA 0.389 4.896 4.470 0.062 0.000 0.270 150 S C 0.768 175.251 174.600 -0.195 0.000 1.149 150 S CA 0.144 58.267 58.200 -0.128 0.000 0.837 150 S CB 1.132 64.262 63.200 -0.116 0.000 1.124 150 S HN 0.884 nan 8.310 nan 0.000 0.465 151 S N 1.390 116.986 115.700 -0.174 0.000 2.440 151 S HA -0.114 4.394 4.470 0.062 0.000 0.238 151 S C 1.598 176.058 174.600 -0.234 0.000 1.010 151 S CA 1.569 59.658 58.200 -0.186 0.000 0.972 151 S CB -1.091 62.026 63.200 -0.139 0.000 0.774 151 S HN 1.276 nan 8.310 nan 0.000 0.501 152 V N -1.133 118.607 119.914 -0.289 0.000 3.573 152 V HA 0.463 4.620 4.120 0.062 0.000 0.270 152 V C 1.924 177.881 176.094 -0.228 0.000 1.221 152 V CA 0.571 62.727 62.300 -0.239 0.000 1.163 152 V CB -1.075 30.516 31.823 -0.386 0.000 0.847 152 V HN 0.470 nan 8.190 nan 0.000 0.468 153 G N 0.534 109.075 108.800 -0.432 0.000 2.880 153 G HA2 0.053 4.050 3.960 0.062 0.000 0.209 153 G HA3 0.053 4.050 3.960 0.062 0.000 0.209 153 G C 1.561 175.652 174.900 -1.349 0.000 1.157 153 G CA 0.021 44.676 45.100 -0.740 0.000 0.779 153 G HN 0.503 nan 8.290 nan 0.000 0.539 154 R N -1.570 118.402 120.500 -0.880 0.000 2.316 154 R HA 0.317 4.694 4.340 0.062 0.000 0.201 154 R C 0.255 176.382 176.300 -0.289 0.000 0.888 154 R CA 0.123 55.840 56.100 -0.639 0.000 1.041 154 R CB 0.610 30.724 30.300 -0.311 0.000 1.115 154 R HN 0.269 nan 8.270 nan 0.000 0.559 155 Q N -0.235 119.506 119.800 -0.098 0.000 2.759 155 Q HA 0.347 4.724 4.340 0.062 0.000 0.225 155 Q C -0.942 175.209 176.000 0.253 0.000 0.823 155 Q CA -0.229 55.694 55.803 0.201 0.000 0.828 155 Q CB 1.296 30.069 28.738 0.057 0.000 1.425 155 Q HN 0.224 nan 8.270 nan 0.000 0.449 156 G N 3.684 112.745 108.800 0.435 0.000 2.432 156 G HA2 0.427 4.425 3.960 0.062 0.000 0.239 156 G HA3 0.427 4.425 3.960 0.062 0.000 0.239 156 G C -0.478 174.535 174.900 0.188 0.000 1.291 156 G CA -0.243 45.029 45.100 0.286 0.000 0.863 156 G HN 0.483 nan 8.290 nan 0.000 0.560 157 R N 0.836 121.473 120.500 0.228 0.000 2.905 157 R HA 0.651 5.029 4.340 0.062 0.000 0.260 157 R C -0.022 176.492 176.300 0.357 0.000 1.086 157 R CA -0.884 55.376 56.100 0.265 0.000 0.978 157 R CB 0.970 31.424 30.300 0.257 0.000 1.215 157 R HN 0.661 nan 8.270 nan 0.000 0.480 158 A N 0.822 123.803 122.820 0.269 0.000 2.511 158 A HA 0.149 4.507 4.320 0.062 0.000 0.242 158 A C 0.463 178.138 177.584 0.152 0.000 1.069 158 A CA 0.619 52.762 52.037 0.177 0.000 0.763 158 A CB -0.472 18.590 19.000 0.103 0.000 1.001 158 A HN 0.928 nan 8.150 nan 0.000 0.498 159 N N 0.055 118.796 118.700 0.068 0.000 2.984 159 N HA -0.210 4.567 4.740 0.062 0.000 0.227 159 N C 0.093 175.493 175.510 -0.184 0.000 0.903 159 N CA 1.615 54.603 53.050 -0.103 0.000 0.995 159 N CB -1.116 37.219 38.487 -0.252 0.000 1.065 159 N HN 0.813 nan 8.380 nan 0.000 0.585 160 W N 1.925 123.270 121.300 0.075 0.000 3.139 160 W HA 0.263 4.959 4.660 0.059 0.000 0.260 160 W C 2.024 178.612 176.519 0.114 0.000 1.312 160 W CA 0.832 58.240 57.345 0.104 0.000 1.606 160 W CB -0.154 29.403 29.460 0.161 0.000 1.118 160 W HN 0.325 nan 8.180 nan 0.000 0.675 161 G N 1.942 110.913 108.800 0.285 0.000 2.686 161 G HA2 -0.495 3.502 3.960 0.062 0.000 0.359 161 G HA3 -0.495 3.502 3.960 0.062 0.000 0.359 161 G C 1.474 176.365 174.900 -0.015 0.000 1.222 161 G CA 2.170 47.440 45.100 0.283 0.000 0.956 161 G HN 0.465 nan 8.290 nan 0.000 0.565 162 A N -1.510 121.080 122.820 -0.384 0.000 1.940 162 A HA 0.022 4.380 4.320 0.062 0.000 0.219 162 A C 2.265 179.627 177.584 -0.370 0.000 1.176 162 A CA 2.529 53.958 52.037 -1.012 0.000 0.631 162 A CB -0.580 17.904 19.000 -0.860 0.000 0.814 162 A HN 1.209 nan 8.150 nan 0.000 0.446 163 Y N 0.289 120.502 120.300 -0.146 0.000 2.263 163 Y HA 0.029 4.616 4.550 0.061 0.000 0.292 163 Y C 2.584 178.515 175.900 0.053 0.000 1.130 163 Y CA 1.077 59.179 58.100 0.003 0.000 1.179 163 Y CB -0.335 38.219 38.460 0.157 0.000 0.998 163 Y HN 0.308 nan 8.280 nan 0.000 0.532 164 A N 0.528 123.489 122.820 0.236 0.000 1.898 164 A HA -0.084 4.274 4.320 0.062 0.000 0.216 164 A C 2.406 180.103 177.584 0.188 0.000 1.181 164 A CA 1.665 53.819 52.037 0.194 0.000 0.620 164 A CB -1.483 17.703 19.000 0.311 0.000 0.819 164 A HN 0.576 nan 8.150 nan 0.000 0.442 165 A N 0.332 123.184 122.820 0.054 0.000 1.908 165 A HA -0.158 4.199 4.320 0.062 0.000 0.218 165 A C 2.543 180.124 177.584 -0.005 0.000 1.181 165 A CA 2.596 54.639 52.037 0.011 0.000 0.627 165 A CB -0.975 17.968 19.000 -0.094 0.000 0.818 165 A HN 1.055 nan 8.150 nan 0.000 0.445 166 S N -1.084 114.547 115.700 -0.115 0.000 2.406 166 S HA -0.076 4.431 4.470 0.062 0.000 0.228 166 S C 1.820 176.343 174.600 -0.128 0.000 1.020 166 S CA 1.221 59.344 58.200 -0.129 0.000 0.965 166 S CB -0.122 62.981 63.200 -0.163 0.000 0.798 166 S HN 0.399 nan 8.310 nan 0.000 0.488 167 K N 0.650 120.943 120.400 -0.179 0.000 2.116 167 K HA 0.230 4.587 4.320 0.062 0.000 0.203 167 K C 1.586 178.079 176.600 -0.178 0.000 1.052 167 K CA 0.608 56.754 56.287 -0.236 0.000 0.952 167 K CB -0.858 31.405 32.500 -0.396 0.000 0.729 167 K HN 0.462 nan 8.250 nan 0.000 0.446 168 F N 1.712 121.573 119.950 -0.149 0.000 2.069 168 F HA -0.215 4.348 4.527 0.060 0.000 0.298 168 F C 2.369 178.098 175.800 -0.117 0.000 1.113 168 F CA 1.619 59.553 58.000 -0.111 0.000 1.214 168 F CB -0.695 38.261 39.000 -0.073 0.000 0.978 168 F HN 0.015 nan 8.300 nan 0.000 0.474 169 A N -1.075 121.795 122.820 0.082 0.000 2.125 169 A HA -0.155 4.203 4.320 0.062 0.000 0.219 169 A C 2.136 179.661 177.584 -0.099 0.000 1.156 169 A CA 2.124 54.155 52.037 -0.010 0.000 0.671 169 A CB -1.111 17.879 19.000 -0.017 0.000 0.794 169 A HN 0.395 nan 8.150 nan 0.000 0.459 170 T N -0.523 113.949 114.554 -0.137 0.000 2.852 170 T HA -0.053 4.334 4.350 0.062 0.000 0.256 170 T C 1.818 176.335 174.700 -0.306 0.000 1.038 170 T CA 1.115 63.075 62.100 -0.233 0.000 1.141 170 T CB -0.137 68.629 68.868 -0.171 0.000 0.869 170 T HN 0.517 nan 8.240 nan 0.000 0.439 171 E N 1.037 121.102 120.200 -0.226 0.000 2.038 171 E HA -0.106 4.281 4.350 0.062 0.000 0.195 171 E C 2.536 179.028 176.600 -0.181 0.000 1.000 171 E CA 1.295 57.568 56.400 -0.211 0.000 0.803 171 E CB -0.764 28.803 29.700 -0.222 0.000 0.750 171 E HN 0.516 nan 8.360 nan 0.000 0.448 172 G N 2.042 110.768 108.800 -0.124 0.000 2.599 172 G HA2 -0.378 3.620 3.960 0.062 0.000 0.219 172 G HA3 -0.378 3.620 3.960 0.062 0.000 0.219 172 G C 1.624 176.440 174.900 -0.139 0.000 1.193 172 G CA 1.634 46.678 45.100 -0.094 0.000 0.778 172 G HN 0.246 nan 8.290 nan 0.000 0.589 173 M N -0.303 119.175 119.600 -0.203 0.000 2.082 173 M HA -0.114 4.404 4.480 0.062 0.000 0.258 173 M C 2.518 178.647 176.300 -0.286 0.000 1.071 173 M CA 2.465 57.623 55.300 -0.237 0.000 1.103 173 M CB -0.229 32.195 32.600 -0.294 0.000 1.307 173 M HN 0.304 nan 8.290 nan 0.000 0.409 174 M N 0.422 119.718 119.600 -0.508 0.000 2.108 174 M HA -0.315 4.203 4.480 0.062 0.000 0.257 174 M C 1.842 178.093 176.300 -0.082 0.000 1.071 174 M CA 2.129 57.215 55.300 -0.357 0.000 1.093 174 M CB -0.870 31.536 32.600 -0.323 0.000 1.345 174 M HN 0.511 nan 8.290 nan 0.000 0.403 175 Q N -0.861 118.885 119.800 -0.090 0.000 2.167 175 Q HA -0.121 4.257 4.340 0.062 0.000 0.202 175 Q C 2.088 178.081 176.000 -0.012 0.000 0.970 175 Q CA 1.561 57.342 55.803 -0.036 0.000 0.855 175 Q CB -0.124 28.585 28.738 -0.049 0.000 0.911 175 Q HN 0.456 nan 8.270 nan 0.000 0.438 176 V N 1.335 121.236 119.914 -0.022 0.000 2.216 176 V HA -0.295 3.862 4.120 0.062 0.000 0.242 176 V C 2.283 178.398 176.094 0.035 0.000 1.042 176 V CA 1.707 64.004 62.300 -0.005 0.000 0.991 176 V CB -0.750 31.065 31.823 -0.013 0.000 0.633 176 V HN 0.346 nan 8.190 nan 0.000 0.449 177 L N 0.185 121.467 121.223 0.099 0.000 2.085 177 L HA -0.334 4.044 4.340 0.062 0.000 0.218 177 L C 2.624 179.637 176.870 0.238 0.000 1.080 177 L CA 1.974 56.957 54.840 0.238 0.000 0.776 177 L CB -0.837 41.413 42.059 0.318 0.000 0.891 177 L HN 0.457 nan 8.230 nan 0.000 0.437 178 A N -0.715 122.196 122.820 0.150 0.000 1.930 178 A HA -0.267 4.090 4.320 0.062 0.000 0.217 178 A C 1.959 179.592 177.584 0.082 0.000 1.175 178 A CA 2.063 54.178 52.037 0.131 0.000 0.627 178 A CB -0.552 18.502 19.000 0.090 0.000 0.815 178 A HN 0.441 nan 8.150 nan 0.000 0.443 179 D N -0.334 120.086 120.400 0.034 0.000 2.117 179 D HA -0.111 4.566 4.640 0.062 0.000 0.198 179 D C 1.915 178.182 176.300 -0.054 0.000 0.982 179 D CA 1.471 55.467 54.000 -0.007 0.000 0.828 179 D CB -0.107 40.681 40.800 -0.020 0.000 0.967 179 D HN 0.642 nan 8.370 nan 0.000 0.464 180 E N -1.399 118.727 120.200 -0.122 0.000 2.358 180 E HA -0.108 4.279 4.350 0.062 0.000 0.195 180 E C 0.550 176.846 176.600 -0.507 0.000 1.010 180 E CA 0.529 56.725 56.400 -0.339 0.000 0.856 180 E CB 0.075 29.474 29.700 -0.500 0.000 0.795 180 E HN 0.507 nan 8.360 nan 0.000 0.504 181 Y N 0.893 121.212 120.300 0.032 0.000 2.706 181 Y HA 0.188 4.774 4.550 0.060 0.000 0.255 181 Y C 0.155 176.069 175.900 0.023 0.000 1.163 181 Y CA -0.657 57.460 58.100 0.028 0.000 1.174 181 Y CB 0.506 38.988 38.460 0.036 0.000 1.200 181 Y HN -0.151 nan 8.280 nan 0.000 0.544 182 Q N 1.146 121.004 119.800 0.096 0.000 2.283 182 Q HA -0.120 4.258 4.340 0.062 0.000 0.301 182 Q C 0.396 176.435 176.000 0.066 0.000 1.063 182 Q CA 0.909 56.753 55.803 0.068 0.000 0.952 182 Q CB 0.402 29.159 28.738 0.032 0.000 1.166 182 Q HN 0.510 nan 8.270 nan 0.000 0.381 183 Q N 0.132 119.965 119.800 0.056 0.000 2.284 183 Q HA -0.346 4.032 4.340 0.062 0.000 0.205 183 Q C 0.745 176.777 176.000 0.054 0.000 0.682 183 Q CA 1.868 57.696 55.803 0.043 0.000 1.401 183 Q CB -0.497 28.259 28.738 0.030 0.000 1.643 183 Q HN 0.604 nan 8.270 nan 0.000 0.717 184 R N -0.944 119.612 120.500 0.093 0.000 2.140 184 R HA 0.348 4.725 4.340 0.062 0.000 0.200 184 R C 0.297 176.634 176.300 0.062 0.000 1.069 184 R CA 0.485 56.648 56.100 0.105 0.000 1.088 184 R CB 0.673 31.102 30.300 0.215 0.000 1.012 184 R HN 0.072 nan 8.270 nan 0.000 0.500 185 L N 0.977 122.254 121.223 0.090 0.000 2.388 185 L HA 0.481 4.859 4.340 0.062 0.000 0.264 185 L C -0.438 176.455 176.870 0.039 0.000 0.998 185 L CA -0.967 53.881 54.840 0.013 0.000 0.817 185 L CB 2.554 44.568 42.059 -0.075 0.000 1.338 185 L HN -0.035 nan 8.230 nan 0.000 0.414 186 R N 1.098 121.596 120.500 -0.004 0.000 2.298 186 R HA 0.518 4.895 4.340 0.062 0.000 0.310 186 R C -1.206 175.121 176.300 0.044 0.000 1.068 186 R CA -0.307 55.801 56.100 0.012 0.000 0.957 186 R CB 1.214 31.486 30.300 -0.047 0.000 1.003 186 R HN 0.292 nan 8.270 nan 0.000 0.454 187 V N 4.807 124.788 119.914 0.111 0.000 2.445 187 V HA 0.317 4.474 4.120 0.062 0.000 0.283 187 V C -0.514 175.713 176.094 0.222 0.000 1.014 187 V CA -0.884 61.524 62.300 0.180 0.000 0.852 187 V CB 1.200 33.165 31.823 0.236 0.000 1.021 187 V HN 0.826 nan 8.190 nan 0.000 0.435 188 N N 1.937 120.788 118.700 0.250 0.000 2.761 188 N HA 0.666 5.443 4.740 0.062 0.000 0.283 188 N C -1.355 174.347 175.510 0.320 0.000 1.377 188 N CA -0.450 52.775 53.050 0.293 0.000 0.791 188 N CB 2.339 41.069 38.487 0.405 0.000 1.540 188 N HN 0.469 nan 8.380 nan 0.000 0.539 189 C N 0.755 120.220 119.300 0.274 0.000 2.634 189 C HA 0.616 5.113 4.460 0.062 0.000 0.313 189 C C -0.047 175.058 174.990 0.192 0.000 1.198 189 C CA -0.527 58.622 59.018 0.219 0.000 1.605 189 C CB 1.004 28.805 27.740 0.102 0.000 2.196 189 C HN 0.523 nan 8.230 nan 0.000 0.486 190 I N 3.104 123.731 120.570 0.095 0.000 2.377 190 I HA 0.268 4.475 4.170 0.062 0.000 0.293 190 I C -0.382 175.751 176.117 0.026 0.000 0.987 190 I CA -0.103 61.205 61.300 0.012 0.000 1.185 190 I CB 1.291 39.135 38.000 -0.260 0.000 1.341 190 I HN 0.596 nan 8.210 nan 0.000 0.455 191 N N 8.492 127.205 118.700 0.022 0.000 2.462 191 N HA 0.302 5.079 4.740 0.062 0.000 0.242 191 N C -2.095 173.442 175.510 0.045 0.000 1.010 191 N CA -2.291 50.766 53.050 0.012 0.000 0.939 191 N CB 1.491 39.960 38.487 -0.029 0.000 1.127 191 N HN 0.182 nan 8.380 nan 0.000 0.509 192 P HA 0.066 nan 4.420 nan 0.000 0.218 192 P C 0.162 177.511 177.300 0.081 0.000 1.149 192 P CA 1.030 64.221 63.100 0.151 0.000 0.817 192 P CB -0.078 31.730 31.700 0.181 0.000 0.785 193 G N -1.779 107.045 108.800 0.039 0.000 2.757 193 G HA2 0.079 4.076 3.960 0.062 0.000 0.638 193 G HA3 0.079 4.076 3.960 0.062 0.000 0.638 193 G C 0.119 175.020 174.900 0.001 0.000 1.344 193 G CA -0.816 44.286 45.100 0.004 0.000 0.855 193 G HN 0.362 nan 8.290 nan 0.000 0.537 194 G N -0.030 108.747 108.800 -0.038 0.000 2.343 194 G HA2 0.610 4.608 3.960 0.062 0.000 0.254 194 G HA3 0.610 4.608 3.960 0.062 0.000 0.254 194 G C 0.142 175.019 174.900 -0.038 0.000 1.277 194 G CA 1.175 46.237 45.100 -0.062 0.000 0.909 194 G HN 1.195 nan 8.290 nan 0.000 0.502 195 T N 1.742 116.287 114.554 -0.015 0.000 2.900 195 T HA 0.346 4.733 4.350 0.062 0.000 0.295 195 T C 0.254 174.946 174.700 -0.012 0.000 1.044 195 T CA -0.815 61.279 62.100 -0.011 0.000 0.995 195 T CB 1.914 70.784 68.868 0.003 0.000 1.072 195 T HN 0.550 nan 8.240 nan 0.000 0.473 196 R N 2.831 123.319 120.500 -0.020 0.000 2.605 196 R HA 0.304 4.681 4.340 0.062 0.000 0.271 196 R C 0.056 176.349 176.300 -0.012 0.000 1.418 196 R CA 0.141 56.231 56.100 -0.016 0.000 1.102 196 R CB -0.713 29.574 30.300 -0.021 0.000 1.131 196 R HN 0.883 nan 8.270 nan 0.000 0.554 197 T N -1.344 113.211 114.554 0.002 0.000 2.804 197 T HA 0.507 4.895 4.350 0.062 0.000 0.290 197 T C 0.750 175.461 174.700 0.018 0.000 1.099 197 T CA -0.320 61.782 62.100 0.004 0.000 1.011 197 T CB 1.578 70.451 68.868 0.007 0.000 1.291 197 T HN 0.220 nan 8.240 nan 0.000 0.523 198 A N 0.270 123.100 122.820 0.016 0.000 1.975 198 A HA 0.174 4.531 4.320 0.062 0.000 0.215 198 A C 2.289 179.891 177.584 0.029 0.000 1.170 198 A CA 1.270 53.318 52.037 0.019 0.000 0.656 198 A CB -0.911 18.094 19.000 0.009 0.000 0.821 198 A HN 0.918 nan 8.150 nan 0.000 0.449 199 M N -0.592 119.028 119.600 0.034 0.000 2.080 199 M HA -0.211 4.306 4.480 0.062 0.000 0.260 199 M C 2.269 178.611 176.300 0.069 0.000 1.068 199 M CA 2.357 57.678 55.300 0.035 0.000 1.109 199 M CB -0.144 32.481 32.600 0.043 0.000 1.342 199 M HN 0.352 nan 8.290 nan 0.000 0.405 200 R N 0.746 121.307 120.500 0.102 0.000 2.094 200 R HA -0.139 4.238 4.340 0.062 0.000 0.239 200 R C 2.049 178.474 176.300 0.208 0.000 1.137 200 R CA 2.492 58.698 56.100 0.177 0.000 0.943 200 R CB -1.119 29.241 30.300 0.101 0.000 0.850 200 R HN 0.553 nan 8.270 nan 0.000 0.433 201 A N -0.352 122.538 122.820 0.117 0.000 1.917 201 A HA -0.193 4.165 4.320 0.062 0.000 0.219 201 A C 2.259 179.888 177.584 0.075 0.000 1.182 201 A CA 2.185 54.282 52.037 0.099 0.000 0.633 201 A CB -0.930 18.101 19.000 0.051 0.000 0.819 201 A HN 0.499 nan 8.150 nan 0.000 0.448 202 S N -0.100 115.622 115.700 0.037 0.000 2.387 202 S HA -0.123 4.384 4.470 0.062 0.000 0.230 202 S C 2.177 176.735 174.600 -0.070 0.000 1.035 202 S CA 1.419 59.609 58.200 -0.017 0.000 1.014 202 S CB -0.441 62.740 63.200 -0.032 0.000 0.836 202 S HN 0.845 nan 8.310 nan 0.000 0.466 203 A N -0.048 122.745 122.820 -0.045 0.000 1.975 203 A HA 0.287 4.644 4.320 0.062 0.000 0.215 203 A C 0.645 177.955 177.584 -0.456 0.000 1.170 203 A CA 0.555 52.439 52.037 -0.254 0.000 0.656 203 A CB -0.111 18.835 19.000 -0.089 0.000 0.821 203 A HN 0.454 nan 8.150 nan 0.000 0.449 204 F N -0.576 119.360 119.950 -0.023 0.000 2.584 204 F HA 0.312 4.875 4.527 0.061 0.000 0.328 204 F C -1.831 173.964 175.800 -0.009 0.000 1.407 204 F CA -1.720 56.277 58.000 -0.004 0.000 1.145 204 F CB 1.431 40.453 39.000 0.037 0.000 1.440 204 F HN 0.045 nan 8.300 nan 0.000 0.580 205 P HA -0.169 nan 4.420 nan 0.000 0.219 205 P C 1.536 178.869 177.300 0.055 0.000 1.146 205 P CA 1.645 64.772 63.100 0.044 0.000 0.808 205 P CB -0.117 31.579 31.700 -0.005 0.000 0.779 206 T N -3.494 111.102 114.554 0.070 0.000 2.978 206 T HA -0.024 4.364 4.350 0.062 0.000 0.262 206 T C 0.937 175.683 174.700 0.077 0.000 1.063 206 T CA -0.142 61.995 62.100 0.061 0.000 1.140 206 T CB -0.775 68.128 68.868 0.058 0.000 0.886 206 T HN 0.139 nan 8.240 nan 0.000 0.470 207 E N 2.308 122.582 120.200 0.123 0.000 2.568 207 E HA -0.062 4.325 4.350 0.062 0.000 0.262 207 E C -0.687 175.943 176.600 0.049 0.000 0.961 207 E CA -0.081 56.375 56.400 0.093 0.000 0.945 207 E CB 0.221 29.987 29.700 0.110 0.000 0.924 207 E HN 0.267 nan 8.360 nan 0.000 0.467 208 D N 5.047 125.463 120.400 0.025 0.000 2.339 208 D HA 0.139 4.816 4.640 0.062 0.000 0.241 208 D C -1.940 174.361 176.300 0.001 0.000 1.183 208 D CA -2.186 51.822 54.000 0.013 0.000 0.859 208 D CB 1.331 42.136 40.800 0.009 0.000 1.067 208 D HN 0.231 nan 8.370 nan 0.000 0.484 209 P HA -0.084 nan 4.420 nan 0.000 0.230 209 P C 0.814 178.107 177.300 -0.011 0.000 1.158 209 P CA 0.644 63.741 63.100 -0.005 0.000 0.769 209 P CB 0.263 31.965 31.700 0.003 0.000 0.807 210 Q N -0.602 119.193 119.800 -0.008 0.000 2.444 210 Q HA 0.042 4.419 4.340 0.062 0.000 0.206 210 Q C 1.291 177.283 176.000 -0.013 0.000 0.948 210 Q CA 0.758 56.555 55.803 -0.009 0.000 0.946 210 Q CB 0.048 28.783 28.738 -0.005 0.000 1.027 210 Q HN 0.396 nan 8.270 nan 0.000 0.513 211 K N -0.235 120.155 120.400 -0.017 0.000 2.393 211 K HA 0.191 4.548 4.320 0.062 0.000 0.193 211 K C 0.493 177.074 176.600 -0.032 0.000 1.026 211 K CA 0.042 56.316 56.287 -0.022 0.000 1.064 211 K CB 0.591 33.079 32.500 -0.021 0.000 0.833 211 K HN 0.054 nan 8.250 nan 0.000 0.521 212 L N 1.369 122.570 121.223 -0.036 0.000 2.399 212 L HA 0.244 4.621 4.340 0.062 0.000 0.265 212 L C 0.254 177.106 176.870 -0.030 0.000 1.089 212 L CA -0.812 54.003 54.840 -0.042 0.000 0.802 212 L CB 0.956 42.985 42.059 -0.049 0.000 1.180 212 L HN -0.057 nan 8.230 nan 0.000 0.454 213 K N 0.572 120.954 120.400 -0.029 0.000 2.258 213 K HA 0.208 4.565 4.320 0.062 0.000 0.264 213 K C 0.022 176.607 176.600 -0.026 0.000 1.007 213 K CA -0.313 55.961 56.287 -0.023 0.000 0.941 213 K CB 0.864 33.354 32.500 -0.017 0.000 0.966 213 K HN 0.673 nan 8.250 nan 0.000 0.480 214 T N -0.755 113.782 114.554 -0.028 0.000 2.847 214 T HA 0.143 4.531 4.350 0.062 0.000 0.279 214 T C -1.924 172.744 174.700 -0.052 0.000 0.984 214 T CA -1.845 60.232 62.100 -0.038 0.000 0.988 214 T CB 0.977 69.822 68.868 -0.038 0.000 1.040 214 T HN 0.220 nan 8.240 nan 0.000 0.528 215 P HA -0.142 nan 4.420 nan 0.000 0.216 215 P C 1.605 178.825 177.300 -0.133 0.000 1.154 215 P CA 1.772 64.796 63.100 -0.126 0.000 0.865 215 P CB -0.313 31.296 31.700 -0.152 0.000 0.789 216 A N -0.627 122.133 122.820 -0.099 0.000 2.015 216 A HA -0.180 4.178 4.320 0.062 0.000 0.219 216 A C 1.906 179.464 177.584 -0.043 0.000 1.163 216 A CA 1.677 53.667 52.037 -0.078 0.000 0.646 216 A CB -1.185 17.782 19.000 -0.056 0.000 0.806 216 A HN 0.098 nan 8.150 nan 0.000 0.448 217 D N 0.158 120.538 120.400 -0.033 0.000 2.218 217 D HA -0.116 4.561 4.640 0.062 0.000 0.204 217 D C 1.623 177.922 176.300 -0.003 0.000 0.976 217 D CA 1.585 55.577 54.000 -0.015 0.000 0.853 217 D CB -0.219 40.572 40.800 -0.014 0.000 0.939 217 D HN 0.769 nan 8.370 nan 0.000 0.481 218 I N -3.334 117.235 120.570 -0.001 0.000 3.928 218 I HA 0.131 4.339 4.170 0.062 0.000 0.335 218 I C 1.491 177.678 176.117 0.117 0.000 1.325 218 I CA -0.088 61.244 61.300 0.053 0.000 1.107 218 I CB 0.171 38.221 38.000 0.083 0.000 1.014 218 I HN -0.279 nan 8.210 nan 0.000 0.400 219 M N 1.238 120.861 119.600 0.037 0.000 2.394 219 M HA 0.094 4.612 4.480 0.062 0.000 0.264 219 M C -0.465 175.890 176.300 0.091 0.000 1.073 219 M CA 0.862 56.189 55.300 0.045 0.000 1.111 219 M CB -1.951 30.603 32.600 -0.078 0.000 1.401 219 M HN 0.169 nan 8.290 nan 0.000 0.448 220 P HA -0.221 nan 4.420 nan 0.000 0.214 220 P C 1.812 179.167 177.300 0.092 0.000 1.172 220 P CA 1.235 64.357 63.100 0.037 0.000 0.925 220 P CB -0.303 31.399 31.700 0.004 0.000 0.793 221 L N -1.631 119.635 121.223 0.071 0.000 1.990 221 L HA -0.224 4.153 4.340 0.062 0.000 0.213 221 L C 2.405 179.318 176.870 0.070 0.000 1.072 221 L CA 1.879 56.741 54.840 0.037 0.000 0.755 221 L CB -1.670 40.356 42.059 -0.055 0.000 0.889 221 L HN -0.050 nan 8.230 nan 0.000 0.432 222 Y N -1.018 119.322 120.300 0.068 0.000 2.283 222 Y HA -0.281 4.305 4.550 0.060 0.000 0.285 222 Y C 2.379 178.404 175.900 0.209 0.000 1.176 222 Y CA 1.782 59.947 58.100 0.108 0.000 1.229 222 Y CB -0.238 38.223 38.460 0.002 0.000 0.975 222 Y HN 0.237 nan 8.280 nan 0.000 0.537 223 L N -2.833 118.542 121.223 0.253 0.000 2.189 223 L HA -0.121 4.256 4.340 0.062 0.000 0.199 223 L C 2.146 179.062 176.870 0.076 0.000 1.074 223 L CA 0.498 55.428 54.840 0.151 0.000 0.783 223 L CB -0.599 41.426 42.059 -0.055 0.000 0.955 223 L HN 0.342 nan 8.230 nan 0.000 0.460 224 W N 1.021 122.263 121.300 -0.096 0.000 2.274 224 W HA -0.321 4.376 4.660 0.061 0.000 0.314 224 W C 2.071 178.488 176.519 -0.170 0.000 1.254 224 W CA 1.988 59.250 57.345 -0.138 0.000 1.265 224 W CB -0.211 29.146 29.460 -0.173 0.000 1.141 224 W HN 0.053 nan 8.180 nan 0.000 0.505 225 L N -0.271 120.872 121.223 -0.134 0.000 2.418 225 L HA -0.120 4.258 4.340 0.062 0.000 0.218 225 L C 2.029 178.724 176.870 -0.291 0.000 1.125 225 L CA 0.337 54.987 54.840 -0.318 0.000 0.835 225 L CB -0.462 41.496 42.059 -0.167 0.000 0.953 225 L HN -0.018 nan 8.230 nan 0.000 0.454 226 M N -0.822 118.641 119.600 -0.228 0.000 2.495 226 M HA 0.235 4.752 4.480 0.062 0.000 0.237 226 M C 0.933 177.085 176.300 -0.247 0.000 1.131 226 M CA 0.172 55.312 55.300 -0.266 0.000 1.032 226 M CB -0.354 32.009 32.600 -0.395 0.000 1.513 226 M HN 0.077 nan 8.290 nan 0.000 0.488 227 G N -0.598 108.047 108.800 -0.258 0.000 3.013 227 G HA2 0.390 4.387 3.960 0.062 0.000 0.278 227 G HA3 0.390 4.387 3.960 0.062 0.000 0.278 227 G C -0.134 174.601 174.900 -0.275 0.000 1.353 227 G CA -0.413 44.556 45.100 -0.219 0.000 1.043 227 G HN 0.111 nan 8.290 nan 0.000 0.523 228 D N -0.197 120.084 120.400 -0.200 0.000 2.347 228 D HA -0.037 4.641 4.640 0.062 0.000 0.215 228 D C 1.014 177.186 176.300 -0.214 0.000 0.976 228 D CA 0.480 54.373 54.000 -0.179 0.000 0.884 228 D CB 0.306 41.043 40.800 -0.105 0.000 0.915 228 D HN 0.243 nan 8.370 nan 0.000 0.526 229 D N 0.044 120.280 120.400 -0.273 0.000 2.371 229 D HA -0.052 4.626 4.640 0.062 0.000 0.221 229 D C 1.387 177.433 176.300 -0.423 0.000 0.986 229 D CA 0.552 54.410 54.000 -0.236 0.000 0.899 229 D CB 0.140 40.883 40.800 -0.095 0.000 0.902 229 D HN 0.204 nan 8.370 nan 0.000 0.530 230 S N -1.255 114.008 115.700 -0.728 0.000 2.730 230 S HA 0.187 4.695 4.470 0.062 0.000 0.244 230 S C 1.463 175.792 174.600 -0.452 0.000 1.022 230 S CA -0.599 57.036 58.200 -0.940 0.000 1.014 230 S CB 0.746 62.850 63.200 -1.826 0.000 0.963 230 S HN -0.027 nan 8.310 nan 0.000 0.540 231 R N 1.908 122.236 120.500 -0.287 0.000 2.117 231 R HA 0.029 4.407 4.340 0.062 0.000 0.243 231 R C 1.446 177.686 176.300 -0.100 0.000 1.143 231 R CA 1.291 57.287 56.100 -0.174 0.000 0.968 231 R CB -0.017 30.207 30.300 -0.126 0.000 0.863 231 R HN 0.333 nan 8.270 nan 0.000 0.444 232 R N 0.229 120.691 120.500 -0.065 0.000 2.334 232 R HA 0.134 4.511 4.340 0.062 0.000 0.216 232 R C -0.183 176.134 176.300 0.029 0.000 0.905 232 R CA 0.128 56.223 56.100 -0.009 0.000 1.064 232 R CB 0.516 30.821 30.300 0.009 0.000 1.046 232 R HN -0.014 nan 8.270 nan 0.000 0.508 233 K N 1.451 121.868 120.400 0.028 0.000 2.185 233 K HA 0.336 4.693 4.320 0.062 0.000 0.269 233 K C -0.264 176.421 176.600 0.141 0.000 0.987 233 K CA -0.087 56.282 56.287 0.135 0.000 0.865 233 K CB 2.353 35.010 32.500 0.262 0.000 1.090 233 K HN -0.173 nan 8.250 nan 0.000 0.450 234 T N -1.069 113.585 114.554 0.166 0.000 2.840 234 T HA 0.462 4.850 4.350 0.062 0.000 0.317 234 T C 0.124 174.898 174.700 0.123 0.000 1.401 234 T CA 0.536 62.724 62.100 0.147 0.000 1.028 234 T CB 1.178 70.105 68.868 0.099 0.000 1.317 234 T HN 0.753 nan 8.240 nan 0.000 0.495 235 G N 1.840 110.708 108.800 0.114 0.000 2.148 235 G HA2 -0.201 3.796 3.960 0.062 0.000 0.254 235 G HA3 -0.201 3.796 3.960 0.062 0.000 0.254 235 G C -0.053 174.848 174.900 0.001 0.000 0.981 235 G CA 0.817 45.952 45.100 0.058 0.000 0.670 235 G HN 0.734 nan 8.290 nan 0.000 0.528 236 M N 0.551 120.149 119.600 -0.003 0.000 2.598 236 M HA 0.541 5.059 4.480 0.062 0.000 0.317 236 M C -0.047 176.095 176.300 -0.263 0.000 1.179 236 M CA -0.537 54.621 55.300 -0.237 0.000 0.936 236 M CB 2.281 34.563 32.600 -0.530 0.000 1.713 236 M HN 0.065 nan 8.290 nan 0.000 0.460 237 T N 1.524 115.869 114.554 -0.348 0.000 2.795 237 T HA 0.658 5.045 4.350 0.062 0.000 0.282 237 T C -0.924 173.558 174.700 -0.364 0.000 0.980 237 T CA -0.391 61.581 62.100 -0.212 0.000 1.012 237 T CB 0.319 69.096 68.868 -0.152 0.000 0.936 237 T HN 0.261 nan 8.240 nan 0.000 0.457 238 F N 1.186 121.120 119.950 -0.027 0.000 2.495 238 F HA 0.377 4.940 4.527 0.061 0.000 0.327 238 F C 0.321 176.079 175.800 -0.070 0.000 1.103 238 F CA -1.207 56.763 58.000 -0.049 0.000 0.949 238 F CB 1.433 40.416 39.000 -0.029 0.000 1.142 238 F HN 0.402 nan 8.300 nan 0.000 0.457 239 D N 1.970 122.420 120.400 0.084 0.000 2.280 239 D HA 0.292 4.970 4.640 0.062 0.000 0.243 239 D C 0.789 177.105 176.300 0.026 0.000 1.129 239 D CA 0.019 54.036 54.000 0.027 0.000 0.848 239 D CB 1.904 42.699 40.800 -0.009 0.000 1.107 239 D HN 0.658 nan 8.370 nan 0.000 0.471 240 A N 3.323 126.160 122.820 0.030 0.000 2.019 240 A HA -0.161 4.196 4.320 0.062 0.000 0.219 240 A C 0.860 178.455 177.584 0.018 0.000 1.164 240 A CA 1.158 53.218 52.037 0.038 0.000 0.644 240 A CB -0.004 19.067 19.000 0.118 0.000 0.805 240 A HN 0.571 nan 8.150 nan 0.000 0.449 241 Q N -0.066 119.739 119.800 0.008 0.000 2.798 241 Q HA 0.256 4.634 4.340 0.062 0.000 0.250 241 Q C -2.681 173.309 176.000 -0.018 0.000 1.006 241 Q CA -1.947 53.852 55.803 -0.007 0.000 0.759 241 Q CB 1.091 29.825 28.738 -0.007 0.000 1.201 241 Q HN 0.151 nan 8.270 nan 0.000 0.486 242 P HA 0.074 nan 4.420 nan 0.000 0.257 242 P C -0.047 177.237 177.300 -0.027 0.000 1.269 242 P CA 0.734 63.816 63.100 -0.029 0.000 1.122 242 P CB 0.149 31.828 31.700 -0.036 0.000 1.285 243 G N 0.000 108.784 108.800 -0.027 0.000 5.446 243 G HA2 0.000 3.997 3.960 0.062 0.000 0.244 243 G HA3 0.000 3.997 3.960 0.062 0.000 0.244 243 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925