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 2jg1_1_A DATA FIRST_RESID -7 DATA SEQUENCE GLVPRGSHXI LTLTLNPSVD ISYPLTALKL DDVNRVQEVS KTAGGKGLNV DATA SEQUENCE TRVLAQVGEP VLASGFIGGE LGQFIAKKLD HADIKHAFYN IKGETRNCIA DATA SEQUENCE ILHEGQQTEI LEQGPEIDNQ EAAGFIKHFE QXXEKVEAVA ISGSLPKGLN DATA SEQUENCE QDYYAQIIER CQNKGVPVIL DCSGATLQTV LENPYKPTVI KPNISELYQL DATA SEQUENCE LNQPLDESLE SLKQAVSQPL FEGIEWIIVS LGAQGAFAKH NHTFYRVNIP DATA SEQUENCE TISVLNPVGS GDSTVAGITS AILNHENDHD LLKKANTLGX LNAQEAQTGY DATA SEQUENCE VNLNNYDDLF NQIEVLEV 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 -7 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -7 G C 0.000 174.889 174.900 -0.018 0.000 0.946 -7 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 -6 L N 1.851 123.063 121.223 -0.018 0.000 2.334 -6 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 -6 L C 0.750 177.610 176.870 -0.018 0.000 1.075 -6 L CA -1.187 53.642 54.840 -0.018 0.000 0.804 -6 L CB 1.707 43.755 42.059 -0.018 0.000 1.174 -6 L HN 0.254 nan 8.230 nan 0.000 0.438 -5 V N 3.317 123.221 119.914 -0.018 0.000 2.529 -5 V HA 0.065 4.185 4.120 -0.000 0.000 0.292 -5 V C -1.662 174.421 176.094 -0.018 0.000 1.028 -5 V CA -1.009 61.280 62.300 -0.019 0.000 1.074 -5 V CB 0.146 31.957 31.823 -0.021 0.000 0.958 -5 V HN 0.668 nan 8.190 nan 0.000 0.481 -4 P HA 0.393 nan 4.420 nan 0.000 0.274 -4 P C 0.162 177.453 177.300 -0.015 0.000 1.231 -4 P CA -0.439 62.655 63.100 -0.011 0.000 0.790 -4 P CB 0.629 32.330 31.700 0.001 0.000 0.951 -3 R N 0.576 121.067 120.500 -0.014 0.000 2.572 -3 R HA 0.276 4.616 4.340 -0.000 0.000 0.370 -3 R C 0.888 177.177 176.300 -0.017 0.000 1.005 -3 R CA -0.090 55.999 56.100 -0.018 0.000 1.146 -3 R CB 0.946 31.235 30.300 -0.019 0.000 1.390 -3 R HN 0.643 nan 8.270 nan 0.000 0.553 -2 G N -0.044 108.751 108.800 -0.008 0.000 3.075 -2 G HA2 0.029 3.989 3.960 -0.000 0.000 0.156 -2 G HA3 0.029 3.989 3.960 -0.000 0.000 0.156 -2 G C 0.532 175.428 174.900 -0.006 0.000 1.403 -2 G CA -0.015 45.082 45.100 -0.004 0.000 1.033 -2 G HN 0.141 nan 8.290 nan 0.000 0.589 -1 S N -1.478 114.229 115.700 0.011 0.000 2.629 -1 S HA 0.244 4.714 4.470 -0.000 0.000 0.236 -1 S C 0.440 175.049 174.600 0.015 0.000 1.010 -1 S CA -0.262 57.934 58.200 -0.007 0.000 0.981 -1 S CB -0.225 62.966 63.200 -0.014 0.000 0.919 -1 S HN 0.594 nan 8.310 nan 0.000 0.514 3 L N 6.226 127.394 121.223 -0.092 0.000 2.282 3 L HA 0.754 5.094 4.340 -0.000 0.000 0.288 3 L C 0.169 177.035 176.870 -0.008 0.000 1.033 3 L CA 0.361 55.161 54.840 -0.067 0.000 0.807 3 L CB 1.512 43.512 42.059 -0.099 0.000 1.209 3 L HN 0.723 nan 8.230 nan 0.000 0.423 4 T N 2.798 117.355 114.554 0.005 0.000 2.902 4 T HA 0.700 5.050 4.350 -0.000 0.000 0.283 4 T C -0.569 174.189 174.700 0.097 0.000 1.009 4 T CA -0.790 61.336 62.100 0.043 0.000 1.051 4 T CB 1.378 70.266 68.868 0.035 0.000 0.999 4 T HN 0.376 nan 8.240 nan 0.000 0.474 5 L N 2.380 123.679 121.223 0.127 0.000 2.333 5 L HA 0.563 4.903 4.340 -0.000 0.000 0.280 5 L C 0.078 177.051 176.870 0.171 0.000 1.004 5 L CA -0.260 54.687 54.840 0.178 0.000 0.820 5 L CB 1.945 44.127 42.059 0.205 0.000 1.247 5 L HN 0.968 nan 8.230 nan 0.000 0.416 6 T N 5.021 119.702 114.554 0.211 0.000 3.064 6 T HA 0.341 4.691 4.350 -0.000 0.000 0.367 6 T C 1.381 176.197 174.700 0.194 0.000 1.202 6 T CA -0.342 61.882 62.100 0.207 0.000 1.133 6 T CB 0.417 69.427 68.868 0.237 0.000 1.074 6 T HN 0.375 nan 8.240 nan 0.000 0.519 7 L N 1.301 122.623 121.223 0.165 0.000 2.313 7 L HA 0.185 4.525 4.340 -0.000 0.000 0.214 7 L C 1.129 178.117 176.870 0.196 0.000 1.119 7 L CA 0.684 55.624 54.840 0.166 0.000 0.809 7 L CB 0.026 42.175 42.059 0.149 0.000 0.933 7 L HN 0.395 nan 8.230 nan 0.000 0.449 8 N N 0.167 118.943 118.700 0.127 0.000 2.791 8 N HA 0.217 4.957 4.740 -0.000 0.000 0.265 8 N C -2.494 173.050 175.510 0.057 0.000 1.580 8 N CA -1.617 51.477 53.050 0.073 0.000 0.809 8 N CB 0.877 39.388 38.487 0.038 0.000 1.178 8 N HN -0.072 nan 8.380 nan 0.000 0.499 9 P HA 0.261 nan 4.420 nan 0.000 0.274 9 P C -0.708 176.592 177.300 -0.000 0.000 1.256 9 P CA -0.152 62.961 63.100 0.022 0.000 0.795 9 P CB 0.964 32.645 31.700 -0.032 0.000 1.038 10 S N -1.327 114.375 115.700 0.002 0.000 2.564 10 S HA 0.423 4.893 4.470 -0.000 0.000 0.274 10 S C -0.730 173.866 174.600 -0.008 0.000 1.124 10 S CA -0.845 57.348 58.200 -0.012 0.000 0.869 10 S CB 1.000 64.195 63.200 -0.009 0.000 1.105 10 S HN 0.147 nan 8.310 nan 0.000 0.472 11 V N 2.636 122.521 119.914 -0.047 0.000 2.353 11 V HA 0.313 4.433 4.120 -0.000 0.000 0.264 11 V C -0.691 175.339 176.094 -0.106 0.000 1.049 11 V CA -0.399 61.847 62.300 -0.091 0.000 0.896 11 V CB 0.271 31.927 31.823 -0.279 0.000 1.025 11 V HN 0.823 nan 8.190 nan 0.000 0.475 12 D N 5.178 125.543 120.400 -0.058 0.000 2.277 12 D HA 0.460 5.100 4.640 -0.000 0.000 0.249 12 D C -0.125 176.100 176.300 -0.124 0.000 1.134 12 D CA 0.116 54.075 54.000 -0.069 0.000 0.863 12 D CB 1.737 42.520 40.800 -0.028 0.000 1.143 12 D HN 0.356 nan 8.370 nan 0.000 0.458 13 I N 1.253 121.714 120.570 -0.182 0.000 2.362 13 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 13 I C 0.241 176.127 176.117 -0.385 0.000 0.994 13 I CA -0.580 60.520 61.300 -0.333 0.000 1.158 13 I CB 1.677 39.422 38.000 -0.425 0.000 1.315 13 I HN 0.106 nan 8.210 nan 0.000 0.451 14 S N 6.312 121.785 115.700 -0.379 0.000 2.456 14 S HA 0.509 4.979 4.470 -0.000 0.000 0.316 14 S C -1.083 173.333 174.600 -0.307 0.000 1.089 14 S CA -0.334 57.712 58.200 -0.256 0.000 1.101 14 S CB 0.315 63.447 63.200 -0.113 0.000 0.995 14 S HN 0.404 nan 8.310 nan 0.000 0.468 15 Y N 5.723 126.028 120.300 0.009 0.000 2.587 15 Y HA 0.357 4.906 4.550 -0.000 0.000 0.328 15 Y C -2.150 173.765 175.900 0.025 0.000 0.980 15 Y CA -2.370 55.735 58.100 0.008 0.000 1.272 15 Y CB 1.467 39.926 38.460 -0.002 0.000 1.094 15 Y HN 0.530 nan 8.280 nan 0.000 0.503 16 P HA 0.227 nan 4.420 nan 0.000 0.287 16 P C -0.817 176.547 177.300 0.108 0.000 1.307 16 P CA 0.090 63.258 63.100 0.113 0.000 0.777 16 P CB 1.112 32.853 31.700 0.068 0.000 0.883 17 L N 2.538 123.828 121.223 0.110 0.000 2.362 17 L HA 0.377 4.717 4.340 -0.000 0.000 0.271 17 L C 1.588 178.506 176.870 0.080 0.000 1.002 17 L CA -0.578 54.310 54.840 0.079 0.000 0.818 17 L CB 1.835 43.927 42.059 0.055 0.000 1.298 17 L HN 0.168 nan 8.230 nan 0.000 0.420 18 T N 1.194 115.779 114.554 0.050 0.000 2.746 18 T HA 0.015 4.364 4.350 -0.000 0.000 0.267 18 T C 0.447 175.180 174.700 0.055 0.000 1.039 18 T CA 1.502 63.628 62.100 0.044 0.000 1.142 18 T CB 0.073 68.957 68.868 0.026 0.000 0.866 18 T HN 0.671 nan 8.240 nan 0.000 0.444 19 A N 0.325 123.173 122.820 0.047 0.000 2.488 19 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 19 A C -1.538 176.051 177.584 0.008 0.000 1.044 19 A CA -0.804 51.264 52.037 0.052 0.000 0.693 19 A CB 1.152 20.169 19.000 0.029 0.000 1.272 19 A HN 0.242 nan 8.150 nan 0.000 0.402 20 L N 2.116 123.325 121.223 -0.023 0.000 2.268 20 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 20 L C -0.144 176.667 176.870 -0.099 0.000 1.064 20 L CA 0.145 54.887 54.840 -0.163 0.000 0.824 20 L CB 0.081 41.839 42.059 -0.502 0.000 1.202 20 L HN 0.543 nan 8.230 nan 0.000 0.433 21 K N 6.740 127.092 120.400 -0.081 0.000 2.273 21 K HA 0.352 4.672 4.320 -0.000 0.000 0.287 21 K C -0.701 175.858 176.600 -0.068 0.000 1.089 21 K CA -0.355 55.898 56.287 -0.057 0.000 0.909 21 K CB 0.570 33.044 32.500 -0.044 0.000 1.123 21 K HN 0.568 nan 8.250 nan 0.000 0.473 22 L N 2.319 123.507 121.223 -0.057 0.000 2.439 22 L HA 0.033 4.373 4.340 -0.000 0.000 0.269 22 L C 0.733 177.578 176.870 -0.043 0.000 1.179 22 L CA -0.051 54.756 54.840 -0.054 0.000 0.828 22 L CB 0.131 42.166 42.059 -0.041 0.000 1.106 22 L HN 0.742 nan 8.230 nan 0.000 0.467 23 D N 0.520 120.895 120.400 -0.043 0.000 2.811 23 D HA -0.210 4.430 4.640 -0.000 0.000 0.231 23 D C -0.534 175.744 176.300 -0.037 0.000 1.157 23 D CA 1.042 55.020 54.000 -0.036 0.000 0.716 23 D CB -0.441 40.343 40.800 -0.027 0.000 1.077 23 D HN 0.678 nan 8.370 nan 0.000 0.428 24 D N -1.935 118.438 120.400 -0.046 0.000 2.626 24 D HA 0.428 5.067 4.640 -0.000 0.000 0.278 24 D C -0.759 175.507 176.300 -0.057 0.000 1.211 24 D CA -0.510 53.463 54.000 -0.045 0.000 0.903 24 D CB 1.842 42.618 40.800 -0.041 0.000 1.408 24 D HN -0.137 nan 8.370 nan 0.000 0.454 25 V N 2.370 122.252 119.914 -0.054 0.000 2.498 25 V HA 0.360 4.480 4.120 -0.000 0.000 0.279 25 V C 0.039 176.090 176.094 -0.071 0.000 1.048 25 V CA -0.422 61.840 62.300 -0.064 0.000 0.967 25 V CB 0.987 32.779 31.823 -0.051 0.000 0.988 25 V HN 0.355 nan 8.190 nan 0.000 0.473 26 N N 5.310 123.952 118.700 -0.095 0.000 2.479 26 N HA 0.420 5.160 4.740 -0.000 0.000 0.261 26 N C -0.674 174.772 175.510 -0.106 0.000 0.979 26 N CA -0.624 52.366 53.050 -0.100 0.000 0.930 26 N CB 2.083 40.491 38.487 -0.132 0.000 1.172 26 N HN 0.538 nan 8.380 nan 0.000 0.499 27 R N 0.995 121.453 120.500 -0.069 0.000 2.297 27 R HA 0.499 4.839 4.340 -0.000 0.000 0.308 27 R C -0.556 175.721 176.300 -0.038 0.000 1.029 27 R CA -0.574 55.493 56.100 -0.055 0.000 0.929 27 R CB 1.952 32.232 30.300 -0.034 0.000 1.046 27 R HN 0.203 nan 8.270 nan 0.000 0.461 28 V N 2.844 122.742 119.914 -0.027 0.000 2.735 28 V HA 0.157 4.277 4.120 -0.000 0.000 0.310 28 V C -0.375 175.744 176.094 0.041 0.000 1.061 28 V CA -0.272 62.041 62.300 0.021 0.000 0.913 28 V CB 2.198 34.057 31.823 0.060 0.000 1.005 28 V HN 0.812 nan 8.190 nan 0.000 0.428 29 Q N 1.764 121.591 119.800 0.046 0.000 2.471 29 Q HA 0.309 4.649 4.340 -0.000 0.000 0.241 29 Q C 0.041 176.069 176.000 0.047 0.000 0.886 29 Q CA 0.401 56.228 55.803 0.040 0.000 0.953 29 Q CB 0.607 29.361 28.738 0.026 0.000 1.108 29 Q HN 0.743 nan 8.270 nan 0.000 0.575 30 E N 1.282 121.514 120.200 0.053 0.000 2.597 30 E HA 0.178 4.528 4.350 -0.000 0.000 0.235 30 E C -0.818 175.810 176.600 0.046 0.000 1.155 30 E CA -0.173 56.252 56.400 0.041 0.000 1.199 30 E CB 0.621 30.338 29.700 0.029 0.000 1.409 30 E HN 0.021 nan 8.360 nan 0.000 0.453 31 V N 0.976 120.921 119.914 0.051 0.000 2.614 31 V HA 0.135 4.255 4.120 -0.000 0.000 0.291 31 V C 0.761 176.827 176.094 -0.047 0.000 1.049 31 V CA -0.356 61.940 62.300 -0.005 0.000 1.038 31 V CB 1.349 33.172 31.823 0.000 0.000 0.980 31 V HN 0.329 nan 8.190 nan 0.000 0.481 32 S N 4.206 119.849 115.700 -0.095 0.000 2.449 32 S HA 0.563 5.033 4.470 -0.000 0.000 0.310 32 S C -0.595 173.949 174.600 -0.093 0.000 1.096 32 S CA -0.836 57.324 58.200 -0.067 0.000 1.095 32 S CB 0.482 63.649 63.200 -0.054 0.000 1.007 32 S HN 0.758 nan 8.310 nan 0.000 0.474 33 K N 3.089 123.477 120.400 -0.019 0.000 2.413 33 K HA 0.530 4.849 4.320 -0.000 0.000 0.257 33 K C -0.689 176.021 176.600 0.184 0.000 0.946 33 K CA -0.681 55.608 56.287 0.003 0.000 0.823 33 K CB 1.934 34.397 32.500 -0.062 0.000 1.109 33 K HN 0.745 nan 8.250 nan 0.000 0.427 34 T N -1.780 112.864 114.554 0.150 0.000 2.901 34 T HA 0.625 4.975 4.350 -0.000 0.000 0.293 34 T C -0.446 174.383 174.700 0.215 0.000 1.084 34 T CA -1.099 61.104 62.100 0.172 0.000 1.008 34 T CB 1.753 70.659 68.868 0.063 0.000 1.170 34 T HN 0.456 nan 8.240 nan 0.000 0.509 35 A N 1.025 123.939 122.820 0.157 0.000 2.376 35 A HA 0.661 4.981 4.320 -0.000 0.000 0.298 35 A C 0.756 178.388 177.584 0.080 0.000 1.271 35 A CA -0.175 51.935 52.037 0.122 0.000 0.926 35 A CB -0.834 18.201 19.000 0.059 0.000 1.141 35 A HN 1.237 nan 8.150 nan 0.000 0.539 36 G N 0.725 109.564 108.800 0.065 0.000 2.434 36 G HA2 0.749 4.709 3.960 -0.000 0.000 0.330 36 G HA3 0.749 4.709 3.960 -0.000 0.000 0.330 36 G C 0.067 174.999 174.900 0.053 0.000 1.155 36 G CA -0.299 44.831 45.100 0.049 0.000 0.917 36 G HN 1.869 nan 8.290 nan 0.000 0.493 37 G N -0.007 108.827 108.800 0.057 0.000 2.312 37 G HA2 0.047 4.007 3.960 -0.000 0.000 0.322 37 G HA3 0.047 4.007 3.960 -0.000 0.000 0.322 37 G C 0.360 175.304 174.900 0.073 0.000 1.645 37 G CA -0.362 44.779 45.100 0.069 0.000 0.919 37 G HN 0.642 nan 8.290 nan 0.000 0.699 38 K N 0.585 121.028 120.400 0.070 0.000 2.044 38 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 38 K C 2.668 179.309 176.600 0.068 0.000 1.049 38 K CA 1.946 58.272 56.287 0.064 0.000 0.927 38 K CB -0.132 32.406 32.500 0.062 0.000 0.713 38 K HN 0.673 nan 8.250 nan 0.000 0.443 39 G N 1.091 109.942 108.800 0.085 0.000 2.448 39 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 39 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 39 G C 1.444 176.400 174.900 0.095 0.000 1.127 39 G CA 0.434 45.587 45.100 0.089 0.000 0.766 39 G HN 0.103 nan 8.290 nan 0.000 0.552 40 L N 0.243 121.531 121.223 0.107 0.000 2.109 40 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 40 L C 2.623 179.542 176.870 0.082 0.000 1.086 40 L CA 0.444 55.350 54.840 0.109 0.000 0.760 40 L CB -0.377 41.754 42.059 0.120 0.000 0.910 40 L HN 0.087 nan 8.230 nan 0.000 0.437 41 N N 0.114 118.857 118.700 0.071 0.000 2.069 41 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 41 N C 1.926 177.464 175.510 0.048 0.000 1.031 41 N CA 1.264 54.352 53.050 0.062 0.000 0.852 41 N CB -0.612 37.909 38.487 0.057 0.000 1.018 41 N HN 0.067 nan 8.380 nan 0.000 0.423 42 V N 1.336 121.274 119.914 0.041 0.000 2.287 42 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 42 V C 2.233 178.337 176.094 0.017 0.000 1.053 42 V CA 2.054 64.367 62.300 0.022 0.000 1.027 42 V CB -1.139 30.694 31.823 0.016 0.000 0.646 42 V HN 0.375 nan 8.190 nan 0.000 0.447 43 T N -0.353 114.220 114.554 0.033 0.000 2.635 43 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 43 T C 2.053 176.768 174.700 0.026 0.000 1.040 43 T CA 1.865 63.983 62.100 0.030 0.000 1.156 43 T CB -0.312 68.591 68.868 0.057 0.000 0.863 43 T HN 0.406 nan 8.240 nan 0.000 0.430 44 R N 0.183 120.708 120.500 0.042 0.000 2.096 44 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 44 R C 2.545 178.854 176.300 0.015 0.000 1.127 44 R CA 0.975 57.102 56.100 0.044 0.000 0.968 44 R CB -0.597 29.747 30.300 0.073 0.000 0.861 44 R HN 0.258 nan 8.270 nan 0.000 0.440 45 V N 1.372 121.289 119.914 0.005 0.000 2.358 45 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 45 V C 2.299 178.367 176.094 -0.043 0.000 1.047 45 V CA 1.513 63.797 62.300 -0.027 0.000 1.035 45 V CB -0.400 31.415 31.823 -0.013 0.000 0.658 45 V HN 0.284 nan 8.190 nan 0.000 0.452 46 L N 0.226 121.428 121.223 -0.035 0.000 2.042 46 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 46 L C 2.739 179.577 176.870 -0.053 0.000 1.076 46 L CA 1.748 56.558 54.840 -0.050 0.000 0.749 46 L CB -0.789 41.242 42.059 -0.048 0.000 0.893 46 L HN 0.379 nan 8.230 nan 0.000 0.432 47 A N -0.804 121.995 122.820 -0.035 0.000 1.902 47 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 47 A C 2.222 179.778 177.584 -0.046 0.000 1.181 47 A CA 1.485 53.503 52.037 -0.031 0.000 0.623 47 A CB -0.443 18.553 19.000 -0.006 0.000 0.818 47 A HN 0.472 nan 8.150 nan 0.000 0.443 48 Q N -0.569 119.196 119.800 -0.059 0.000 2.084 48 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 48 Q C 2.116 178.050 176.000 -0.109 0.000 0.978 48 Q CA 1.660 57.409 55.803 -0.091 0.000 0.844 48 Q CB -0.327 28.328 28.738 -0.139 0.000 0.898 48 Q HN 0.491 nan 8.270 nan 0.000 0.426 49 V N -0.383 119.464 119.914 -0.112 0.000 2.594 49 V HA -0.149 3.971 4.120 -0.000 0.000 0.253 49 V C 1.425 177.446 176.094 -0.123 0.000 1.069 49 V CA 1.639 63.856 62.300 -0.138 0.000 1.082 49 V CB -0.509 31.238 31.823 -0.127 0.000 0.680 49 V HN 0.722 nan 8.190 nan 0.000 0.469 50 G N -0.079 108.666 108.800 -0.092 0.000 2.134 50 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.209 50 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.209 50 G C -0.140 174.719 174.900 -0.068 0.000 0.993 50 G CA -0.107 44.948 45.100 -0.075 0.000 0.669 50 G HN 0.456 nan 8.290 nan 0.000 0.519 51 E N 1.282 121.437 120.200 -0.076 0.000 2.331 51 E HA 0.355 4.705 4.350 -0.000 0.000 0.272 51 E C -2.089 174.463 176.600 -0.080 0.000 1.036 51 E CA -1.647 54.703 56.400 -0.084 0.000 0.864 51 E CB 1.166 30.804 29.700 -0.104 0.000 1.035 51 E HN 0.274 nan 8.360 nan 0.000 0.408 52 P HA 0.074 nan 4.420 nan 0.000 0.271 52 P C -0.518 176.719 177.300 -0.104 0.000 1.226 52 P CA 0.039 63.088 63.100 -0.085 0.000 0.765 52 P CB 0.849 32.500 31.700 -0.081 0.000 0.835 53 V N 5.020 124.887 119.914 -0.079 0.000 3.012 53 V HA 0.588 4.708 4.120 -0.000 0.000 0.307 53 V C -1.642 174.413 176.094 -0.066 0.000 1.166 53 V CA -0.968 61.287 62.300 -0.076 0.000 0.974 53 V CB 2.512 34.300 31.823 -0.058 0.000 1.040 53 V HN 0.413 nan 8.190 nan 0.000 0.428 54 L N 5.664 126.842 121.223 -0.076 0.000 2.410 54 L HA 0.982 5.322 4.340 -0.000 0.000 0.270 54 L C -0.157 176.659 176.870 -0.090 0.000 0.983 54 L CA 0.041 54.831 54.840 -0.085 0.000 0.822 54 L CB 1.760 43.752 42.059 -0.110 0.000 1.285 54 L HN 0.930 nan 8.230 nan 0.000 0.409 55 A N 3.437 126.188 122.820 -0.115 0.000 2.301 55 A HA 0.808 5.128 4.320 -0.000 0.000 0.298 55 A C -0.232 177.072 177.584 -0.467 0.000 1.185 55 A CA -0.093 51.832 52.037 -0.187 0.000 0.830 55 A CB 0.991 19.928 19.000 -0.105 0.000 1.112 55 A HN 0.793 nan 8.150 nan 0.000 0.508 56 S N 0.786 116.314 115.700 -0.287 0.000 2.806 56 S HA 0.957 5.427 4.470 -0.000 0.000 0.306 56 S C 0.054 174.764 174.600 0.182 0.000 1.167 56 S CA 0.407 58.467 58.200 -0.233 0.000 0.847 56 S CB 1.561 64.818 63.200 0.095 0.000 1.216 56 S HN 2.509 nan 8.310 nan 0.000 0.532 57 G N 0.246 109.289 108.800 0.406 0.000 2.302 57 G HA2 0.193 4.153 3.960 -0.000 0.000 0.264 57 G HA3 0.193 4.153 3.960 -0.000 0.000 0.264 57 G C -1.946 173.017 174.900 0.105 0.000 1.335 57 G CA -0.787 44.419 45.100 0.175 0.000 0.982 57 G HN 0.636 nan 8.290 nan 0.000 0.473 58 F N 1.042 121.110 119.950 0.196 0.000 2.469 58 F HA 0.755 5.282 4.527 -0.000 0.000 0.332 58 F C 0.860 176.668 175.800 0.013 0.000 1.103 58 F CA -0.711 57.373 58.000 0.141 0.000 0.979 58 F CB 1.887 40.891 39.000 0.007 0.000 1.137 58 F HN 0.584 nan 8.300 nan 0.000 0.463 59 I N 0.152 120.837 120.570 0.192 0.000 2.730 59 I HA 1.024 5.194 4.170 -0.000 0.000 0.298 59 I C -0.597 175.548 176.117 0.047 0.000 1.089 59 I CA -0.850 60.438 61.300 -0.021 0.000 1.041 59 I CB 2.342 40.192 38.000 -0.249 0.000 1.235 59 I HN 0.618 nan 8.210 nan 0.000 0.423 60 G N 2.242 111.043 108.800 0.001 0.000 2.701 60 G HA2 0.659 4.619 3.960 -0.000 0.000 0.300 60 G HA3 0.659 4.619 3.960 -0.000 0.000 0.300 60 G C -0.240 174.655 174.900 -0.008 0.000 1.410 60 G CA -0.322 44.781 45.100 0.006 0.000 1.014 60 G HN 1.440 nan 8.290 nan 0.000 0.509 61 G N 1.753 110.552 108.800 -0.001 0.000 2.645 61 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 61 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 61 G C 0.748 175.652 174.900 0.005 0.000 1.322 61 G CA 0.638 45.737 45.100 -0.002 0.000 0.898 61 G HN 0.840 nan 8.290 nan 0.000 0.573 62 E N -0.183 120.021 120.200 0.007 0.000 2.150 62 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 62 E C 2.729 179.353 176.600 0.040 0.000 0.985 62 E CA 1.335 57.749 56.400 0.024 0.000 0.814 62 E CB -0.125 29.585 29.700 0.017 0.000 0.752 62 E HN 0.467 nan 8.360 nan 0.000 0.466 63 L N -0.018 121.207 121.223 0.002 0.000 2.093 63 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 63 L C 2.393 179.282 176.870 0.033 0.000 1.085 63 L CA 1.201 56.038 54.840 -0.006 0.000 0.755 63 L CB -0.808 41.210 42.059 -0.068 0.000 0.904 63 L HN 0.293 nan 8.230 nan 0.000 0.435 64 G N -0.742 108.052 108.800 -0.010 0.000 2.418 64 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 64 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 64 G C 1.492 176.368 174.900 -0.040 0.000 1.158 64 G CA 0.319 45.383 45.100 -0.060 0.000 0.771 64 G HN 0.375 nan 8.290 nan 0.000 0.545 65 Q N -0.930 118.882 119.800 0.021 0.000 2.124 65 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 65 Q C 2.177 178.214 176.000 0.061 0.000 0.977 65 Q CA 1.052 56.879 55.803 0.040 0.000 0.850 65 Q CB -0.250 28.522 28.738 0.057 0.000 0.901 65 Q HN 0.559 nan 8.270 nan 0.000 0.429 66 F N 1.125 121.044 119.950 -0.053 0.000 2.095 66 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 66 F C 1.882 177.642 175.800 -0.067 0.000 1.104 66 F CA 1.358 59.328 58.000 -0.049 0.000 1.232 66 F CB -0.119 38.851 39.000 -0.051 0.000 0.987 66 F HN -0.038 nan 8.300 nan 0.000 0.475 67 I N 0.371 120.994 120.570 0.089 0.000 2.127 67 I HA -0.379 3.791 4.170 -0.000 0.000 0.241 67 I C 2.741 178.754 176.117 -0.173 0.000 1.075 67 I CA 1.402 62.663 61.300 -0.065 0.000 1.334 67 I CB -1.007 36.913 38.000 -0.133 0.000 1.040 67 I HN 0.274 nan 8.210 nan 0.000 0.405 68 A N 0.466 123.166 122.820 -0.200 0.000 1.917 68 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 68 A C 2.202 179.712 177.584 -0.123 0.000 1.182 68 A CA 1.873 53.746 52.037 -0.273 0.000 0.633 68 A CB -0.421 18.529 19.000 -0.083 0.000 0.819 68 A HN 0.213 nan 8.150 nan 0.000 0.448 69 K N 0.132 120.472 120.400 -0.101 0.000 2.097 69 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 69 K C 1.899 178.429 176.600 -0.117 0.000 1.050 69 K CA 1.108 57.345 56.287 -0.084 0.000 0.938 69 K CB -0.216 32.208 32.500 -0.127 0.000 0.718 69 K HN 0.322 nan 8.250 nan 0.000 0.442 70 K N 0.680 120.935 120.400 -0.241 0.000 2.057 70 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 70 K C 2.148 178.733 176.600 -0.025 0.000 1.049 70 K CA 0.982 57.152 56.287 -0.195 0.000 0.931 70 K CB -0.416 31.926 32.500 -0.263 0.000 0.714 70 K HN 0.166 nan 8.250 nan 0.000 0.440 71 L N 1.049 122.266 121.223 -0.009 0.000 2.056 71 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 71 L C 1.926 178.883 176.870 0.145 0.000 1.078 71 L CA 1.160 56.050 54.840 0.082 0.000 0.749 71 L CB -0.532 41.580 42.059 0.089 0.000 0.901 71 L HN 0.111 nan 8.230 nan 0.000 0.433 72 D N -0.915 119.583 120.400 0.163 0.000 2.133 72 D HA -0.252 4.388 4.640 -0.000 0.000 0.195 72 D C 2.063 178.420 176.300 0.095 0.000 0.997 72 D CA 1.276 55.367 54.000 0.151 0.000 0.840 72 D CB -0.358 40.529 40.800 0.145 0.000 0.947 72 D HN 0.350 nan 8.370 nan 0.000 0.452 73 H N 0.383 119.456 119.070 0.004 0.000 2.421 73 H HA 0.020 4.576 4.556 -0.000 0.000 0.298 73 H C 1.409 176.740 175.328 0.004 0.000 1.087 73 H CA 1.504 57.546 56.048 -0.009 0.000 1.330 73 H CB 0.247 29.985 29.762 -0.040 0.000 1.388 73 H HN 0.076 nan 8.280 nan 0.000 0.526 74 A N -0.014 122.881 122.820 0.125 0.000 2.251 74 A HA 0.032 4.352 4.320 -0.000 0.000 0.209 74 A C 0.374 177.980 177.584 0.037 0.000 1.187 74 A CA 0.493 52.582 52.037 0.086 0.000 0.823 74 A CB 0.274 19.337 19.000 0.105 0.000 0.846 74 A HN 0.520 nan 8.150 nan 0.000 0.486 75 D N -0.836 119.579 120.400 0.026 0.000 2.800 75 D HA -0.148 4.492 4.640 -0.000 0.000 0.232 75 D C -0.415 175.904 176.300 0.031 0.000 1.137 75 D CA 0.893 54.902 54.000 0.015 0.000 0.718 75 D CB -1.265 39.526 40.800 -0.015 0.000 1.084 75 D HN 0.535 nan 8.370 nan 0.000 0.432 76 I N 0.950 121.563 120.570 0.072 0.000 2.331 76 I HA 0.111 4.281 4.170 -0.000 0.000 0.292 76 I C 0.987 177.173 176.117 0.115 0.000 0.998 76 I CA -0.519 60.829 61.300 0.079 0.000 1.267 76 I CB 1.081 39.137 38.000 0.093 0.000 1.386 76 I HN -0.311 nan 8.210 nan 0.000 0.476 77 K N 5.755 126.174 120.400 0.032 0.000 2.382 77 K HA 0.290 4.610 4.320 -0.000 0.000 0.275 77 K C -0.720 175.873 176.600 -0.012 0.000 1.009 77 K CA -0.163 56.098 56.287 -0.044 0.000 0.970 77 K CB 0.421 32.876 32.500 -0.075 0.000 0.934 77 K HN 0.641 nan 8.250 nan 0.000 0.479 78 H N -1.796 117.230 119.070 -0.073 0.000 2.961 78 H HA 0.641 5.197 4.556 -0.000 0.000 0.371 78 H C -1.468 173.769 175.328 -0.151 0.000 1.190 78 H CA -1.291 54.633 56.048 -0.206 0.000 1.138 78 H CB 1.847 31.484 29.762 -0.208 0.000 1.816 78 H HN 0.512 nan 8.280 nan 0.000 0.551 79 A N 2.584 125.321 122.820 -0.138 0.000 3.370 79 A HA 0.381 4.701 4.320 -0.000 0.000 0.295 79 A C -1.286 176.417 177.584 0.198 0.000 1.030 79 A CA -0.596 51.480 52.037 0.065 0.000 0.883 79 A CB -0.688 18.370 19.000 0.097 0.000 1.191 79 A HN 0.483 nan 8.150 nan 0.000 0.507 80 F N -0.141 120.010 119.950 0.336 0.000 2.444 80 F HA 0.288 4.815 4.527 -0.000 0.000 0.331 80 F C 0.544 176.509 175.800 0.275 0.000 1.167 80 F CA 0.295 58.482 58.000 0.310 0.000 1.262 80 F CB 0.526 39.659 39.000 0.222 0.000 1.196 80 F HN 0.514 nan 8.300 nan 0.000 0.583 81 Y N 2.115 122.665 120.300 0.416 0.000 2.327 81 Y HA 0.280 4.830 4.550 -0.000 0.000 0.336 81 Y C -0.426 175.664 175.900 0.317 0.000 1.035 81 Y CA -0.947 57.320 58.100 0.279 0.000 1.165 81 Y CB 0.321 39.029 38.460 0.413 0.000 1.181 81 Y HN 0.509 nan 8.280 nan 0.000 0.494 82 N N 6.581 125.209 118.700 -0.121 0.000 2.472 82 N HA 0.365 5.105 4.740 -0.000 0.000 0.277 82 N C -0.853 174.693 175.510 0.059 0.000 1.081 82 N CA -0.379 52.669 53.050 -0.004 0.000 0.973 82 N CB 0.900 39.337 38.487 -0.083 0.000 1.105 82 N HN 0.617 nan 8.380 nan 0.000 0.470 83 I N -1.881 118.779 120.570 0.149 0.000 2.863 83 I HA 0.439 4.608 4.170 -0.000 0.000 0.311 83 I C 0.486 176.630 176.117 0.045 0.000 1.026 83 I CA -0.954 60.424 61.300 0.130 0.000 1.077 83 I CB 2.065 40.119 38.000 0.089 0.000 1.262 83 I HN 0.312 nan 8.210 nan 0.000 0.461 84 K N 2.081 122.496 120.400 0.025 0.000 2.296 84 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 84 K C 1.031 177.623 176.600 -0.012 0.000 1.048 84 K CA 0.576 56.866 56.287 0.004 0.000 0.966 84 K CB -0.046 32.456 32.500 0.003 0.000 0.754 84 K HN 0.872 nan 8.250 nan 0.000 0.466 85 G N 1.219 110.003 108.800 -0.027 0.000 2.621 85 G HA2 0.092 4.052 3.960 -0.000 0.000 0.271 85 G HA3 0.092 4.052 3.960 -0.000 0.000 0.271 85 G C -0.842 174.040 174.900 -0.030 0.000 1.236 85 G CA -0.457 44.619 45.100 -0.040 0.000 0.958 85 G HN 0.093 nan 8.290 nan 0.000 0.512 86 E N -0.443 119.736 120.200 -0.036 0.000 2.171 86 E HA 0.320 4.670 4.350 -0.000 0.000 0.271 86 E C -0.265 176.312 176.600 -0.039 0.000 0.916 86 E CA -0.405 55.975 56.400 -0.032 0.000 0.774 86 E CB 1.477 31.158 29.700 -0.032 0.000 1.128 86 E HN 0.317 nan 8.360 nan 0.000 0.403 87 T N 3.013 117.545 114.554 -0.037 0.000 2.946 87 T HA -0.030 4.320 4.350 -0.000 0.000 0.312 87 T C 0.469 175.140 174.700 -0.048 0.000 1.066 87 T CA 0.214 62.288 62.100 -0.043 0.000 1.138 87 T CB 0.119 68.957 68.868 -0.051 0.000 1.014 87 T HN 0.429 nan 8.240 nan 0.000 0.544 88 R N 2.638 123.111 120.500 -0.045 0.000 2.577 88 R HA 0.340 4.680 4.340 -0.000 0.000 0.269 88 R C -0.446 175.820 176.300 -0.056 0.000 1.084 88 R CA -0.647 55.425 56.100 -0.046 0.000 1.163 88 R CB 0.471 30.749 30.300 -0.036 0.000 1.100 88 R HN 0.532 nan 8.270 nan 0.000 0.547 89 N N -0.509 118.156 118.700 -0.059 0.000 2.489 89 N HA 0.369 5.109 4.740 -0.000 0.000 0.284 89 N C -1.279 174.205 175.510 -0.044 0.000 1.158 89 N CA -0.460 52.548 53.050 -0.069 0.000 0.965 89 N CB 1.660 40.103 38.487 -0.073 0.000 1.195 89 N HN 0.461 nan 8.380 nan 0.000 0.506 90 C N 1.315 120.588 119.300 -0.045 0.000 2.712 90 C HA 0.564 5.024 4.460 -0.000 0.000 0.308 90 C C -0.931 174.041 174.990 -0.031 0.000 1.201 90 C CA -0.798 58.205 59.018 -0.025 0.000 1.554 90 C CB 0.693 28.424 27.740 -0.014 0.000 2.117 90 C HN 0.532 nan 8.230 nan 0.000 0.480 91 I N 2.568 123.137 120.570 -0.001 0.000 2.433 91 I HA 0.626 4.796 4.170 -0.000 0.000 0.292 91 I C 0.252 176.390 176.117 0.036 0.000 1.001 91 I CA -0.362 60.951 61.300 0.021 0.000 1.119 91 I CB 1.099 39.157 38.000 0.097 0.000 1.289 91 I HN 0.802 nan 8.210 nan 0.000 0.438 92 A N 7.685 130.518 122.820 0.023 0.000 2.319 92 A HA 0.804 5.124 4.320 -0.000 0.000 0.310 92 A C -0.585 177.072 177.584 0.121 0.000 1.152 92 A CA -0.477 51.594 52.037 0.057 0.000 0.783 92 A CB 0.785 19.799 19.000 0.023 0.000 1.184 92 A HN 0.621 nan 8.150 nan 0.000 0.474 93 I N 3.361 124.034 120.570 0.171 0.000 2.312 93 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 93 I C -0.686 175.602 176.117 0.284 0.000 1.008 93 I CA -0.188 61.251 61.300 0.232 0.000 1.226 93 I CB 1.264 39.356 38.000 0.154 0.000 1.371 93 I HN 0.479 nan 8.210 nan 0.000 0.468 94 L N 7.901 129.256 121.223 0.220 0.000 2.264 94 L HA 0.445 4.785 4.340 -0.000 0.000 0.287 94 L C -0.716 176.263 176.870 0.182 0.000 1.039 94 L CA -0.536 54.391 54.840 0.145 0.000 0.829 94 L CB 0.047 42.152 42.059 0.077 0.000 1.211 94 L HN 0.715 nan 8.230 nan 0.000 0.427 95 H N -0.118 118.969 119.070 0.027 0.000 3.042 95 H HA 0.356 4.912 4.556 -0.000 0.000 0.345 95 H C -0.643 174.693 175.328 0.014 0.000 1.052 95 H CA -0.998 55.062 56.048 0.020 0.000 1.311 95 H CB 1.076 30.848 29.762 0.017 0.000 1.810 95 H HN 0.535 nan 8.280 nan 0.000 0.505 96 E N 2.503 122.695 120.200 -0.015 0.000 2.476 96 E HA -0.243 4.107 4.350 -0.000 0.000 0.251 96 E C 1.082 177.615 176.600 -0.111 0.000 1.130 96 E CA 1.004 57.379 56.400 -0.042 0.000 0.736 96 E CB -1.503 28.210 29.700 0.021 0.000 1.298 96 E HN 1.388 nan 8.360 nan 0.000 0.400 97 G N -0.458 108.279 108.800 -0.106 0.000 2.162 97 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 97 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 97 G C 0.114 174.929 174.900 -0.141 0.000 0.976 97 G CA 0.848 45.891 45.100 -0.095 0.000 0.655 97 G HN 0.372 nan 8.290 nan 0.000 0.533 98 Q N -0.803 118.830 119.800 -0.278 0.000 2.297 98 Q HA 0.661 5.001 4.340 -0.000 0.000 0.268 98 Q C -0.221 175.634 176.000 -0.242 0.000 1.045 98 Q CA -0.649 54.964 55.803 -0.316 0.000 0.861 98 Q CB 1.624 30.030 28.738 -0.553 0.000 1.344 98 Q HN 0.295 nan 8.270 nan 0.000 0.452 99 Q N 1.157 120.897 119.800 -0.099 0.000 2.394 99 Q HA 0.300 4.639 4.340 -0.000 0.000 0.261 99 Q C -1.462 174.576 176.000 0.063 0.000 1.023 99 Q CA -0.218 55.587 55.803 0.003 0.000 0.720 99 Q CB 1.317 30.059 28.738 0.007 0.000 1.241 99 Q HN 0.537 nan 8.270 nan 0.000 0.483 100 T N 3.763 118.413 114.554 0.160 0.000 2.749 100 T HA 0.355 4.705 4.350 -0.000 0.000 0.287 100 T C -0.766 174.000 174.700 0.110 0.000 0.970 100 T CA -0.387 61.811 62.100 0.163 0.000 0.980 100 T CB 0.916 69.943 68.868 0.265 0.000 0.924 100 T HN 0.515 nan 8.240 nan 0.000 0.456 101 E N 2.512 122.756 120.200 0.073 0.000 2.238 101 E HA 0.556 4.906 4.350 -0.000 0.000 0.267 101 E C -0.737 175.888 176.600 0.042 0.000 0.887 101 E CA -0.778 55.655 56.400 0.055 0.000 0.769 101 E CB 2.310 32.035 29.700 0.041 0.000 1.187 101 E HN 0.491 nan 8.360 nan 0.000 0.416 102 I N 3.508 124.100 120.570 0.037 0.000 2.410 102 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 102 I C -0.891 175.236 176.117 0.016 0.000 1.009 102 I CA -0.524 60.791 61.300 0.025 0.000 1.111 102 I CB 0.888 38.904 38.000 0.026 0.000 1.262 102 I HN 0.275 nan 8.210 nan 0.000 0.443 103 L N 6.428 127.658 121.223 0.011 0.000 2.298 103 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 103 L C -0.053 176.817 176.870 -0.001 0.000 1.013 103 L CA -0.647 54.197 54.840 0.005 0.000 0.824 103 L CB 1.394 43.459 42.059 0.009 0.000 1.221 103 L HN 0.558 nan 8.230 nan 0.000 0.418 104 E N 1.788 121.984 120.200 -0.008 0.000 2.331 104 E HA 0.025 4.375 4.350 -0.000 0.000 0.272 104 E C 0.426 177.016 176.600 -0.017 0.000 1.036 104 E CA -0.192 56.199 56.400 -0.015 0.000 0.864 104 E CB 1.744 31.431 29.700 -0.021 0.000 1.035 104 E HN 0.515 nan 8.360 nan 0.000 0.408 105 Q N 2.518 122.306 119.800 -0.021 0.000 2.096 105 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 105 Q C 0.664 176.642 176.000 -0.036 0.000 0.982 105 Q CA 1.512 57.298 55.803 -0.027 0.000 0.850 105 Q CB -0.009 28.711 28.738 -0.031 0.000 0.901 105 Q HN 0.813 nan 8.270 nan 0.000 0.422 106 G N 0.110 108.886 108.800 -0.039 0.000 2.660 106 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.247 106 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.247 106 G C -2.593 172.269 174.900 -0.064 0.000 1.328 106 G CA -0.398 44.673 45.100 -0.048 0.000 0.884 106 G HN 0.348 nan 8.290 nan 0.000 0.531 107 P HA 0.377 nan 4.420 nan 0.000 0.274 107 P C -0.540 176.681 177.300 -0.132 0.000 1.237 107 P CA -0.135 62.907 63.100 -0.096 0.000 0.793 107 P CB 1.229 32.869 31.700 -0.100 0.000 0.977 108 E N 1.093 121.214 120.200 -0.132 0.000 2.227 108 E HA 0.288 4.637 4.350 -0.000 0.000 0.282 108 E C -0.369 176.102 176.600 -0.214 0.000 1.015 108 E CA -0.752 55.552 56.400 -0.160 0.000 0.823 108 E CB 0.541 30.171 29.700 -0.117 0.000 1.081 108 E HN 0.259 nan 8.360 nan 0.000 0.396 109 I N 4.598 124.985 120.570 -0.306 0.000 2.342 109 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 109 I C 0.422 176.385 176.117 -0.258 0.000 1.010 109 I CA -0.572 60.488 61.300 -0.399 0.000 1.308 109 I CB 0.279 37.859 38.000 -0.701 0.000 1.400 109 I HN 0.594 nan 8.210 nan 0.000 0.488 110 D N 4.623 124.919 120.400 -0.173 0.000 2.411 110 D HA 0.096 4.736 4.640 -0.000 0.000 0.251 110 D C 0.571 176.825 176.300 -0.078 0.000 1.201 110 D CA -0.364 53.576 54.000 -0.099 0.000 0.996 110 D CB 0.507 41.277 40.800 -0.051 0.000 1.101 110 D HN 0.463 nan 8.370 nan 0.000 0.504 111 N N -0.773 117.904 118.700 -0.037 0.000 2.166 111 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 111 N C 1.665 177.193 175.510 0.030 0.000 1.019 111 N CA 0.883 53.928 53.050 -0.009 0.000 0.856 111 N CB -0.023 38.466 38.487 0.003 0.000 0.993 111 N HN 0.474 nan 8.380 nan 0.000 0.426 112 Q N 0.757 120.584 119.800 0.045 0.000 2.084 112 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 112 Q C 1.560 177.639 176.000 0.132 0.000 0.978 112 Q CA 1.179 57.035 55.803 0.089 0.000 0.844 112 Q CB 0.010 28.805 28.738 0.094 0.000 0.898 112 Q HN 0.497 nan 8.270 nan 0.000 0.426 113 E N 0.522 120.796 120.200 0.123 0.000 2.072 113 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 113 E C 1.970 178.610 176.600 0.067 0.000 0.985 113 E CA 0.831 57.336 56.400 0.175 0.000 0.801 113 E CB -0.115 29.679 29.700 0.158 0.000 0.750 113 E HN 0.323 nan 8.360 nan 0.000 0.452 114 A N 1.701 124.542 122.820 0.035 0.000 1.877 114 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 114 A C 2.423 180.181 177.584 0.290 0.000 1.186 114 A CA 1.822 53.933 52.037 0.124 0.000 0.620 114 A CB -0.764 18.213 19.000 -0.038 0.000 0.822 114 A HN 0.294 nan 8.150 nan 0.000 0.443 115 A N -0.581 122.339 122.820 0.168 0.000 1.902 115 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 115 A C 2.437 180.087 177.584 0.110 0.000 1.181 115 A CA 1.934 54.058 52.037 0.144 0.000 0.623 115 A CB -1.427 17.636 19.000 0.105 0.000 0.818 115 A HN 0.762 nan 8.150 nan 0.000 0.443 116 G N -1.310 107.533 108.800 0.072 0.000 2.418 116 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 116 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 116 G C 1.463 176.276 174.900 -0.145 0.000 1.158 116 G CA 1.165 46.293 45.100 0.045 0.000 0.771 116 G HN 0.494 nan 8.290 nan 0.000 0.545 117 F N 1.310 120.968 119.950 -0.487 0.000 2.134 117 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 117 F C 2.421 178.243 175.800 0.037 0.000 1.097 117 F CA 0.844 58.669 58.000 -0.291 0.000 1.264 117 F CB 0.005 38.877 39.000 -0.214 0.000 1.001 117 F HN 0.001 nan 8.300 nan 0.000 0.479 118 I N 0.480 121.079 120.570 0.049 0.000 2.208 118 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 118 I C 2.316 178.405 176.117 -0.046 0.000 1.097 118 I CA 1.366 62.636 61.300 -0.049 0.000 1.363 118 I CB -1.126 36.875 38.000 0.001 0.000 1.051 118 I HN 0.165 nan 8.210 nan 0.000 0.413 119 K N -0.232 120.171 120.400 0.005 0.000 2.057 119 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 119 K C 2.137 178.757 176.600 0.033 0.000 1.050 119 K CA 1.256 57.562 56.287 0.031 0.000 0.935 119 K CB -0.736 31.808 32.500 0.072 0.000 0.715 119 K HN 0.333 nan 8.250 nan 0.000 0.439 120 H N 0.249 119.271 119.070 -0.080 0.000 2.319 120 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 120 H C 1.890 177.090 175.328 -0.214 0.000 1.092 120 H CA 1.958 57.947 56.048 -0.099 0.000 1.302 120 H CB -0.497 29.251 29.762 -0.023 0.000 1.373 120 H HN 0.150 nan 8.280 nan 0.000 0.497 121 F N 1.286 120.874 119.950 -0.604 0.000 2.134 121 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 121 F C 2.337 177.932 175.800 -0.342 0.000 1.097 121 F CA 1.799 59.437 58.000 -0.604 0.000 1.264 121 F CB -0.196 38.397 39.000 -0.679 0.000 1.001 121 F HN 0.269 nan 8.300 nan 0.000 0.479 122 E N -0.026 120.113 120.200 -0.101 0.000 2.070 122 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 122 E C 1.114 177.600 176.600 -0.190 0.000 1.004 122 E CA 1.233 57.564 56.400 -0.115 0.000 0.805 122 E CB -0.267 29.410 29.700 -0.038 0.000 0.744 122 E HN 0.563 nan 8.360 nan 0.000 0.451 127 K N 1.344 121.668 120.400 -0.127 0.000 2.358 127 K HA 0.281 4.601 4.320 -0.000 0.000 0.197 127 K C 0.373 176.902 176.600 -0.119 0.000 1.025 127 K CA 0.545 56.766 56.287 -0.110 0.000 1.104 127 K CB 1.969 34.398 32.500 -0.118 0.000 0.855 127 K HN 0.158 nan 8.250 nan 0.000 0.531 128 V N -2.217 117.614 119.914 -0.139 0.000 3.040 128 V HA 0.390 4.510 4.120 -0.000 0.000 0.312 128 V C -0.384 175.644 176.094 -0.110 0.000 1.115 128 V CA -0.730 61.486 62.300 -0.141 0.000 0.998 128 V CB 2.322 34.035 31.823 -0.183 0.000 1.042 128 V HN 0.080 nan 8.190 nan 0.000 0.433 129 E N 1.696 121.831 120.200 -0.109 0.000 2.601 129 E HA 0.670 5.020 4.350 -0.000 0.000 0.219 129 E C 0.186 176.740 176.600 -0.076 0.000 0.964 129 E CA 0.555 56.912 56.400 -0.073 0.000 1.050 129 E CB 1.535 31.203 29.700 -0.054 0.000 1.068 129 E HN 1.116 nan 8.360 nan 0.000 0.496 130 A N 0.658 123.420 122.820 -0.097 0.000 2.566 130 A HA 0.570 4.890 4.320 -0.000 0.000 0.297 130 A C -1.346 176.203 177.584 -0.059 0.000 1.059 130 A CA -0.531 51.462 52.037 -0.073 0.000 0.691 130 A CB 1.642 20.582 19.000 -0.100 0.000 1.282 130 A HN -0.025 nan 8.150 nan 0.000 0.401 131 V N 1.278 121.183 119.914 -0.016 0.000 2.444 131 V HA 0.712 4.832 4.120 -0.000 0.000 0.294 131 V C 0.366 176.469 176.094 0.014 0.000 1.022 131 V CA -0.194 62.122 62.300 0.026 0.000 0.850 131 V CB 1.481 33.383 31.823 0.132 0.000 0.992 131 V HN 1.469 nan 8.190 nan 0.000 0.426 132 A N 6.763 129.586 122.820 0.005 0.000 2.260 132 A HA 0.867 5.187 4.320 -0.000 0.000 0.314 132 A C -0.569 177.014 177.584 -0.002 0.000 1.257 132 A CA -0.395 51.635 52.037 -0.012 0.000 0.871 132 A CB 0.315 19.302 19.000 -0.022 0.000 1.166 132 A HN 0.785 nan 8.150 nan 0.000 0.522 133 I N 2.264 122.804 120.570 -0.050 0.000 2.389 133 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 133 I C -0.195 175.860 176.117 -0.103 0.000 0.999 133 I CA -0.144 61.095 61.300 -0.102 0.000 1.129 133 I CB 1.983 39.807 38.000 -0.293 0.000 1.288 133 I HN 0.517 nan 8.210 nan 0.000 0.444 134 S N 3.566 119.257 115.700 -0.015 0.000 2.526 134 S HA 0.907 5.377 4.470 -0.000 0.000 0.293 134 S C 0.030 174.690 174.600 0.100 0.000 1.092 134 S CA -0.493 57.722 58.200 0.025 0.000 0.980 134 S CB 2.121 65.346 63.200 0.041 0.000 1.048 134 S HN 1.143 nan 8.310 nan 0.000 0.483 135 G N 1.837 110.705 108.800 0.113 0.000 2.746 135 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.685 135 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.685 135 G C -0.260 174.787 174.900 0.245 0.000 1.350 135 G CA -0.484 44.707 45.100 0.152 0.000 0.837 135 G HN 1.369 nan 8.290 nan 0.000 0.564 136 S N -0.688 115.115 115.700 0.172 0.000 2.669 136 S HA 0.750 5.220 4.470 -0.000 0.000 0.270 136 S C 0.650 175.286 174.600 0.060 0.000 1.225 136 S CA -0.710 57.576 58.200 0.143 0.000 0.991 136 S CB 1.281 64.526 63.200 0.076 0.000 0.987 136 S HN 0.989 nan 8.310 nan 0.000 0.552 137 L N 2.275 123.454 121.223 -0.074 0.000 2.397 137 L HA 0.376 4.716 4.340 -0.000 0.000 0.271 137 L C -1.680 175.124 176.870 -0.111 0.000 1.148 137 L CA -1.867 52.867 54.840 -0.177 0.000 0.825 137 L CB 0.067 41.953 42.059 -0.287 0.000 1.117 137 L HN 0.576 nan 8.230 nan 0.000 0.456 138 P HA 0.033 nan 4.420 nan 0.000 0.272 138 P C -0.781 176.418 177.300 -0.169 0.000 1.240 138 P CA -0.574 62.449 63.100 -0.129 0.000 0.791 138 P CB 0.657 32.263 31.700 -0.156 0.000 0.978 139 K N -0.075 120.240 120.400 -0.143 0.000 2.469 139 K HA 0.209 4.529 4.320 -0.000 0.000 0.274 139 K C 1.145 177.634 176.600 -0.185 0.000 0.983 139 K CA 1.046 57.249 56.287 -0.139 0.000 0.974 139 K CB -0.550 31.887 32.500 -0.105 0.000 0.913 139 K HN 0.793 nan 8.250 nan 0.000 0.493 140 G N 2.581 111.282 108.800 -0.164 0.000 2.234 140 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.235 140 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.235 140 G C -0.017 174.757 174.900 -0.210 0.000 0.997 140 G CA -0.011 44.985 45.100 -0.173 0.000 0.623 140 G HN 0.486 nan 8.290 nan 0.000 0.514 141 L N 1.334 122.396 121.223 -0.268 0.000 2.371 141 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 141 L C 0.526 177.292 176.870 -0.173 0.000 1.124 141 L CA -1.095 53.544 54.840 -0.334 0.000 0.816 141 L CB 0.503 42.247 42.059 -0.524 0.000 1.129 141 L HN 0.081 nan 8.230 nan 0.000 0.448 142 N N 1.469 120.114 118.700 -0.092 0.000 2.395 142 N HA -0.095 4.645 4.740 -0.000 0.000 0.246 142 N C 0.663 176.180 175.510 0.011 0.000 1.246 142 N CA 0.161 53.208 53.050 -0.005 0.000 0.879 142 N CB 0.402 38.924 38.487 0.058 0.000 1.098 142 N HN 0.555 nan 8.380 nan 0.000 0.444 143 Q N 0.572 120.378 119.800 0.011 0.000 2.181 143 Q HA -0.198 4.142 4.340 -0.000 0.000 0.205 143 Q C 0.226 176.255 176.000 0.049 0.000 0.980 143 Q CA 1.490 57.303 55.803 0.016 0.000 0.862 143 Q CB 0.070 28.819 28.738 0.018 0.000 0.905 143 Q HN 0.689 nan 8.270 nan 0.000 0.429 144 D N -1.094 119.351 120.400 0.075 0.000 2.319 144 D HA -0.130 4.510 4.640 -0.000 0.000 0.230 144 D C 1.082 177.452 176.300 0.117 0.000 1.094 144 D CA -0.080 53.975 54.000 0.093 0.000 0.856 144 D CB -0.402 40.446 40.800 0.080 0.000 0.915 144 D HN 0.317 nan 8.370 nan 0.000 0.517 145 Y N 0.604 120.881 120.300 -0.037 0.000 2.181 145 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 145 Y C 1.438 177.348 175.900 0.016 0.000 1.146 145 Y CA 1.559 59.629 58.100 -0.050 0.000 1.164 145 Y CB -0.289 38.094 38.460 -0.127 0.000 0.982 145 Y HN -0.089 nan 8.280 nan 0.000 0.515 146 Y N -0.774 119.565 120.300 0.066 0.000 2.242 146 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 146 Y C 2.581 178.445 175.900 -0.060 0.000 1.137 146 Y CA 0.621 58.706 58.100 -0.024 0.000 1.181 146 Y CB -1.343 37.138 38.460 0.035 0.000 0.989 146 Y HN 0.189 nan 8.280 nan 0.000 0.527 147 A N -0.222 122.690 122.820 0.153 0.000 1.902 147 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 147 A C 2.234 179.817 177.584 -0.001 0.000 1.181 147 A CA 1.591 53.689 52.037 0.102 0.000 0.623 147 A CB -0.552 18.524 19.000 0.126 0.000 0.818 147 A HN 0.353 nan 8.150 nan 0.000 0.443 148 Q N -0.463 119.294 119.800 -0.072 0.000 2.084 148 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 148 Q C 2.159 178.004 176.000 -0.258 0.000 0.978 148 Q CA 1.486 57.181 55.803 -0.179 0.000 0.844 148 Q CB -0.346 28.268 28.738 -0.207 0.000 0.898 148 Q HN 0.788 nan 8.270 nan 0.000 0.426 149 I N 0.251 120.634 120.570 -0.311 0.000 2.202 149 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 149 I C 2.242 178.229 176.117 -0.217 0.000 1.091 149 I CA 0.904 61.947 61.300 -0.430 0.000 1.368 149 I CB -0.241 37.447 38.000 -0.520 0.000 1.058 149 I HN 0.118 nan 8.210 nan 0.000 0.410 150 I N 0.545 121.052 120.570 -0.105 0.000 2.286 150 I HA -0.302 3.867 4.170 -0.000 0.000 0.248 150 I C 2.584 178.675 176.117 -0.043 0.000 1.115 150 I CA 1.373 62.665 61.300 -0.014 0.000 1.392 150 I CB -0.394 37.634 38.000 0.046 0.000 1.065 150 I HN 0.307 nan 8.210 nan 0.000 0.418 151 E N 1.093 121.163 120.200 -0.215 0.000 2.058 151 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 151 E C 2.326 178.757 176.600 -0.281 0.000 0.997 151 E CA 1.189 57.248 56.400 -0.569 0.000 0.801 151 E CB 0.122 29.257 29.700 -0.942 0.000 0.746 151 E HN 0.267 nan 8.360 nan 0.000 0.450 152 R N 0.279 120.697 120.500 -0.137 0.000 2.096 152 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 152 R C 2.446 178.785 176.300 0.066 0.000 1.127 152 R CA 1.206 57.307 56.100 0.001 0.000 0.968 152 R CB -1.371 29.014 30.300 0.141 0.000 0.861 152 R HN 0.384 nan 8.270 nan 0.000 0.440 153 C N 0.365 119.736 119.300 0.119 0.000 2.462 153 C HA -0.065 4.395 4.460 -0.000 0.000 0.278 153 C C 2.734 177.757 174.990 0.055 0.000 1.253 153 C CA 0.562 59.642 59.018 0.104 0.000 1.713 153 C CB -0.776 27.048 27.740 0.141 0.000 2.049 153 C HN 0.444 nan 8.230 nan 0.000 0.477 154 Q N 1.461 121.296 119.800 0.059 0.000 2.135 154 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 154 Q C 1.659 177.699 176.000 0.066 0.000 0.981 154 Q CA 1.707 57.563 55.803 0.088 0.000 0.856 154 Q CB -0.674 28.171 28.738 0.179 0.000 0.902 154 Q HN 0.712 nan 8.270 nan 0.000 0.425 155 N N -1.033 117.682 118.700 0.024 0.000 2.364 155 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 155 N C 0.545 176.062 175.510 0.012 0.000 1.022 155 N CA 0.628 53.688 53.050 0.015 0.000 0.883 155 N CB 0.194 38.669 38.487 -0.020 0.000 0.965 155 N HN 0.025 nan 8.380 nan 0.000 0.438 156 K N -0.415 119.989 120.400 0.007 0.000 2.413 156 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 156 K C 0.612 177.216 176.600 0.006 0.000 1.041 156 K CA 0.029 56.313 56.287 -0.005 0.000 1.082 156 K CB 1.167 33.647 32.500 -0.034 0.000 0.871 156 K HN 0.153 nan 8.250 nan 0.000 0.535 157 G N 1.609 110.424 108.800 0.026 0.000 2.176 157 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 157 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 157 G C 0.010 174.934 174.900 0.038 0.000 1.024 157 G CA 0.254 45.376 45.100 0.037 0.000 0.755 157 G HN 0.097 nan 8.290 nan 0.000 0.507 158 V N 1.545 121.476 119.914 0.029 0.000 2.364 158 V HA 0.442 4.562 4.120 -0.000 0.000 0.272 158 V C -1.504 174.615 176.094 0.042 0.000 1.036 158 V CA -1.723 60.589 62.300 0.020 0.000 0.880 158 V CB 1.497 33.311 31.823 -0.016 0.000 0.991 158 V HN 0.169 nan 8.190 nan 0.000 0.460 159 P HA 0.226 nan 4.420 nan 0.000 0.271 159 P C -0.696 176.626 177.300 0.036 0.000 1.216 159 P CA -0.085 63.046 63.100 0.052 0.000 0.771 159 P CB 0.821 32.553 31.700 0.053 0.000 0.864 160 V N 4.946 124.887 119.914 0.044 0.000 2.384 160 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 160 V C 0.244 176.344 176.094 0.009 0.000 1.020 160 V CA -0.502 61.816 62.300 0.029 0.000 0.850 160 V CB 1.180 33.023 31.823 0.034 0.000 0.987 160 V HN 0.328 nan 8.190 nan 0.000 0.436 161 I N 6.119 126.679 120.570 -0.017 0.000 2.312 161 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 161 I C -0.395 175.693 176.117 -0.048 0.000 1.008 161 I CA -0.093 61.186 61.300 -0.036 0.000 1.226 161 I CB 1.350 39.312 38.000 -0.063 0.000 1.371 161 I HN 0.428 nan 8.210 nan 0.000 0.468 162 L N 6.670 127.866 121.223 -0.044 0.000 2.333 162 L HA 0.584 4.924 4.340 -0.000 0.000 0.280 162 L C -0.949 175.893 176.870 -0.046 0.000 1.004 162 L CA 0.009 54.804 54.840 -0.075 0.000 0.820 162 L CB 1.383 43.395 42.059 -0.077 0.000 1.247 162 L HN 0.479 nan 8.230 nan 0.000 0.416 163 D N 4.286 124.653 120.400 -0.055 0.000 2.412 163 D HA 0.415 5.055 4.640 -0.000 0.000 0.276 163 D C -1.294 175.009 176.300 0.005 0.000 1.196 163 D CA -0.048 53.944 54.000 -0.014 0.000 0.905 163 D CB 0.409 41.204 40.800 -0.007 0.000 1.081 163 D HN 0.572 nan 8.370 nan 0.000 0.502 164 C N 0.670 119.984 119.300 0.024 0.000 3.161 164 C HA 0.953 5.413 4.460 -0.000 0.000 0.330 164 C C 0.078 175.117 174.990 0.083 0.000 1.396 164 C CA -0.764 58.297 59.018 0.072 0.000 1.536 164 C CB 1.272 29.082 27.740 0.117 0.000 1.978 164 C HN 0.588 nan 8.230 nan 0.000 0.454 165 S N -0.711 115.046 115.700 0.095 0.000 2.697 165 S HA 0.897 5.367 4.470 -0.000 0.000 0.289 165 S C 0.111 174.763 174.600 0.088 0.000 1.149 165 S CA 0.318 58.570 58.200 0.088 0.000 0.850 165 S CB 0.911 64.157 63.200 0.076 0.000 1.151 165 S HN 2.634 nan 8.310 nan 0.000 0.491 166 G N 1.382 110.231 108.800 0.081 0.000 2.596 166 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.295 166 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.295 166 G C 1.125 176.066 174.900 0.067 0.000 1.240 166 G CA 0.944 46.086 45.100 0.070 0.000 0.985 166 G HN 1.953 nan 8.290 nan 0.000 0.555 167 A N -1.778 121.076 122.820 0.057 0.000 2.019 167 A HA 0.121 4.441 4.320 -0.000 0.000 0.219 167 A C 2.586 180.210 177.584 0.067 0.000 1.164 167 A CA 3.054 55.121 52.037 0.051 0.000 0.644 167 A CB -0.952 18.070 19.000 0.038 0.000 0.805 167 A HN 1.277 nan 8.150 nan 0.000 0.449 168 T N 0.097 114.703 114.554 0.087 0.000 2.708 168 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 168 T C 1.820 176.611 174.700 0.151 0.000 1.037 168 T CA 1.523 63.702 62.100 0.131 0.000 1.146 168 T CB -0.356 68.614 68.868 0.169 0.000 0.865 168 T HN 0.321 nan 8.240 nan 0.000 0.435 169 L N 1.307 122.605 121.223 0.124 0.000 2.056 169 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 169 L C 2.532 179.453 176.870 0.085 0.000 1.078 169 L CA 1.804 56.710 54.840 0.111 0.000 0.749 169 L CB -1.036 41.090 42.059 0.111 0.000 0.901 169 L HN 0.142 nan 8.230 nan 0.000 0.433 170 Q N -0.861 118.976 119.800 0.063 0.000 2.096 170 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 170 Q C 2.040 178.056 176.000 0.027 0.000 0.982 170 Q CA 2.747 58.564 55.803 0.024 0.000 0.850 170 Q CB -0.605 28.145 28.738 0.019 0.000 0.901 170 Q HN 0.527 nan 8.270 nan 0.000 0.422 171 T N -0.382 114.205 114.554 0.054 0.000 2.833 171 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 171 T C 1.709 176.454 174.700 0.074 0.000 1.054 171 T CA 1.270 63.406 62.100 0.060 0.000 1.135 171 T CB -0.234 68.678 68.868 0.072 0.000 0.869 171 T HN 0.113 nan 8.240 nan 0.000 0.466 172 V N 1.432 121.403 119.914 0.094 0.000 2.307 172 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 172 V C 2.450 178.583 176.094 0.065 0.000 1.045 172 V CA 1.340 63.699 62.300 0.099 0.000 1.024 172 V CB -0.605 31.284 31.823 0.110 0.000 0.651 172 V HN 0.454 nan 8.190 nan 0.000 0.449 173 L N -0.205 121.041 121.223 0.037 0.000 2.131 173 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 173 L C 2.388 179.242 176.870 -0.025 0.000 1.092 173 L CA 1.631 56.468 54.840 -0.005 0.000 0.759 173 L CB -0.619 41.391 42.059 -0.082 0.000 0.903 173 L HN 0.416 nan 8.230 nan 0.000 0.435 174 E N 0.068 120.258 120.200 -0.017 0.000 2.435 174 E HA -0.078 4.271 4.350 -0.000 0.000 0.195 174 E C 0.533 177.133 176.600 0.000 0.000 1.029 174 E CA -0.066 56.323 56.400 -0.017 0.000 0.865 174 E CB -0.077 29.616 29.700 -0.012 0.000 0.833 174 E HN 0.566 nan 8.360 nan 0.000 0.510 175 N N 0.807 119.522 118.700 0.024 0.000 2.508 175 N HA 0.053 4.793 4.740 -0.000 0.000 0.285 175 N C -1.737 173.772 175.510 -0.002 0.000 1.144 175 N CA -1.412 51.661 53.050 0.039 0.000 0.978 175 N CB 1.177 39.724 38.487 0.099 0.000 1.180 175 N HN -0.335 nan 8.380 nan 0.000 0.484 176 P HA -0.113 nan 4.420 nan 0.000 0.220 176 P C -0.616 176.507 177.300 -0.296 0.000 1.148 176 P CA 1.168 64.125 63.100 -0.239 0.000 0.803 176 P CB -0.090 31.367 31.700 -0.405 0.000 0.782 177 Y N 0.974 121.289 120.300 0.024 0.000 2.383 177 Y HA 0.244 4.794 4.550 -0.000 0.000 0.344 177 Y C 1.108 177.026 175.900 0.031 0.000 0.986 177 Y CA -0.524 57.592 58.100 0.027 0.000 1.175 177 Y CB 0.633 39.107 38.460 0.024 0.000 1.152 177 Y HN -0.295 nan 8.280 nan 0.000 0.511 178 K N 5.589 126.083 120.400 0.157 0.000 2.159 178 K HA 0.415 4.735 4.320 -0.000 0.000 0.266 178 K C -2.689 173.974 176.600 0.104 0.000 0.975 178 K CA -2.188 54.163 56.287 0.106 0.000 0.865 178 K CB 1.362 33.907 32.500 0.074 0.000 1.087 178 K HN 0.359 nan 8.250 nan 0.000 0.446 179 P HA 0.114 nan 4.420 nan 0.000 0.272 179 P C 0.198 177.552 177.300 0.089 0.000 1.230 179 P CA -0.138 63.006 63.100 0.072 0.000 0.788 179 P CB 0.663 32.395 31.700 0.052 0.000 0.949 180 T N -0.344 114.264 114.554 0.090 0.000 2.937 180 T HA 0.080 4.429 4.350 -0.000 0.000 0.260 180 T C 0.776 175.574 174.700 0.163 0.000 1.051 180 T CA 0.839 63.015 62.100 0.127 0.000 1.141 180 T CB 0.026 68.968 68.868 0.122 0.000 0.879 180 T HN 0.237 nan 8.240 nan 0.000 0.459 181 V N 2.681 122.657 119.914 0.104 0.000 2.638 181 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 181 V C -0.607 175.521 176.094 0.056 0.000 1.052 181 V CA -1.425 60.931 62.300 0.094 0.000 0.885 181 V CB 1.839 33.650 31.823 -0.020 0.000 0.999 181 V HN 0.393 nan 8.190 nan 0.000 0.424 182 I N 0.672 121.283 120.570 0.069 0.000 2.603 182 I HA 0.702 4.872 4.170 -0.000 0.000 0.300 182 I C -0.350 175.780 176.117 0.022 0.000 1.017 182 I CA -0.541 60.787 61.300 0.046 0.000 1.098 182 I CB 1.997 40.047 38.000 0.083 0.000 1.279 182 I HN 0.477 nan 8.210 nan 0.000 0.437 183 K N 5.933 126.339 120.400 0.010 0.000 2.842 183 K HA 0.457 4.777 4.320 -0.000 0.000 0.176 183 K C -2.769 173.839 176.600 0.014 0.000 1.080 183 K CA -1.568 54.718 56.287 -0.001 0.000 0.954 183 K CB 1.110 33.596 32.500 -0.023 0.000 1.203 183 K HN 0.510 nan 8.250 nan 0.000 0.611 184 P HA 0.089 nan 4.420 nan 0.000 0.277 184 P C -0.622 176.696 177.300 0.030 0.000 1.240 184 P CA -0.411 62.708 63.100 0.031 0.000 0.798 184 P CB 0.623 32.342 31.700 0.031 0.000 0.979 185 N N 1.419 120.143 118.700 0.040 0.000 2.381 185 N HA 0.047 4.787 4.740 -0.000 0.000 0.254 185 N C 1.173 176.717 175.510 0.056 0.000 1.264 185 N CA -0.519 52.559 53.050 0.048 0.000 0.942 185 N CB -0.062 38.455 38.487 0.049 0.000 1.190 185 N HN 0.395 nan 8.380 nan 0.000 0.495 186 I N -0.768 119.847 120.570 0.075 0.000 2.286 186 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 186 I C 2.077 178.298 176.117 0.173 0.000 1.115 186 I CA 1.269 62.634 61.300 0.108 0.000 1.392 186 I CB -0.248 37.839 38.000 0.145 0.000 1.065 186 I HN 0.717 nan 8.210 nan 0.000 0.418 187 S N 0.638 116.420 115.700 0.137 0.000 2.359 187 S HA -0.281 4.189 4.470 -0.000 0.000 0.224 187 S C 1.846 176.524 174.600 0.131 0.000 1.035 187 S CA 2.063 60.345 58.200 0.136 0.000 1.018 187 S CB -0.343 62.910 63.200 0.089 0.000 0.876 187 S HN 0.593 nan 8.310 nan 0.000 0.448 188 E N 0.162 120.419 120.200 0.096 0.000 2.204 188 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 188 E C 1.998 178.652 176.600 0.090 0.000 0.989 188 E CA 0.942 57.395 56.400 0.089 0.000 0.824 188 E CB -0.203 29.542 29.700 0.074 0.000 0.756 188 E HN 0.443 nan 8.360 nan 0.000 0.477 189 L N -0.310 120.940 121.223 0.045 0.000 2.056 189 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 189 L C 1.744 178.591 176.870 -0.038 0.000 1.078 189 L CA 1.756 56.572 54.840 -0.041 0.000 0.749 189 L CB -0.271 41.649 42.059 -0.232 0.000 0.901 189 L HN 0.109 nan 8.230 nan 0.000 0.433 190 Y N -0.303 120.051 120.300 0.090 0.000 2.314 190 Y HA -0.134 4.416 4.550 -0.000 0.000 0.294 190 Y C 2.678 178.622 175.900 0.073 0.000 1.119 190 Y CA 1.105 59.251 58.100 0.078 0.000 1.179 190 Y CB -0.213 38.274 38.460 0.045 0.000 1.025 190 Y HN 0.388 nan 8.280 nan 0.000 0.541 191 Q N 0.052 119.981 119.800 0.215 0.000 2.291 191 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 191 Q C 1.877 177.946 176.000 0.115 0.000 0.970 191 Q CA 1.448 57.335 55.803 0.139 0.000 0.876 191 Q CB -0.496 28.306 28.738 0.107 0.000 0.935 191 Q HN 0.507 nan 8.270 nan 0.000 0.455 192 L N 0.157 121.454 121.223 0.124 0.000 2.217 192 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 192 L C 1.598 178.523 176.870 0.091 0.000 1.107 192 L CA 1.067 55.971 54.840 0.106 0.000 0.783 192 L CB -0.048 42.095 42.059 0.140 0.000 0.919 192 L HN 0.211 nan 8.230 nan 0.000 0.442 193 L N 0.101 121.402 121.223 0.129 0.000 2.592 193 L HA 0.155 4.495 4.340 -0.000 0.000 0.227 193 L C 0.736 177.671 176.870 0.109 0.000 1.127 193 L CA 0.254 55.167 54.840 0.122 0.000 0.884 193 L CB -0.907 41.259 42.059 0.179 0.000 1.065 193 L HN 0.342 nan 8.230 nan 0.000 0.457 194 N N 1.247 120.009 118.700 0.104 0.000 2.710 194 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 194 N C 0.148 175.709 175.510 0.085 0.000 1.059 194 N CA 1.031 54.130 53.050 0.082 0.000 0.720 194 N CB -0.905 37.614 38.487 0.053 0.000 0.983 194 N HN 0.704 nan 8.380 nan 0.000 0.544 195 Q N -1.755 118.121 119.800 0.127 0.000 2.451 195 Q HA 0.788 5.128 4.340 -0.000 0.000 0.281 195 Q C -3.119 172.921 176.000 0.066 0.000 1.099 195 Q CA -1.716 54.150 55.803 0.104 0.000 0.806 195 Q CB 1.829 30.652 28.738 0.142 0.000 1.419 195 Q HN -0.170 nan 8.270 nan 0.000 0.427 196 P HA 0.092 nan 4.420 nan 0.000 0.275 196 P C -0.936 176.092 177.300 -0.453 0.000 1.228 196 P CA -0.511 62.499 63.100 -0.150 0.000 0.786 196 P CB 0.473 32.100 31.700 -0.123 0.000 0.927 197 L N 2.567 123.531 121.223 -0.433 0.000 2.534 197 L HA 0.154 4.494 4.340 -0.000 0.000 0.271 197 L C -0.149 176.339 176.870 -0.636 0.000 1.178 197 L CA 0.613 55.042 54.840 -0.685 0.000 0.907 197 L CB -0.134 41.804 42.059 -0.203 0.000 1.164 197 L HN 0.284 nan 8.230 nan 0.000 0.482 198 D N 3.662 123.524 120.400 -0.895 0.000 2.620 198 D HA 0.172 4.812 4.640 -0.000 0.000 0.252 198 D C 0.126 176.358 176.300 -0.113 0.000 1.207 198 D CA -0.334 53.444 54.000 -0.370 0.000 0.884 198 D CB 1.437 42.056 40.800 -0.302 0.000 1.262 198 D HN 0.608 nan 8.370 nan 0.000 0.552 199 E N 0.943 121.101 120.200 -0.070 0.000 2.502 199 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 199 E C 0.478 177.048 176.600 -0.050 0.000 1.062 199 E CA -0.021 56.365 56.400 -0.024 0.000 0.867 199 E CB 0.229 29.917 29.700 -0.021 0.000 0.888 199 E HN 0.444 nan 8.360 nan 0.000 0.510 200 S N -0.050 115.610 115.700 -0.067 0.000 2.580 200 S HA 0.151 4.621 4.470 -0.000 0.000 0.274 200 S C 1.090 175.604 174.600 -0.145 0.000 1.329 200 S CA -0.606 57.543 58.200 -0.085 0.000 1.036 200 S CB 1.315 64.471 63.200 -0.073 0.000 0.919 200 S HN 0.137 nan 8.310 nan 0.000 0.515 201 L N 1.162 122.292 121.223 -0.156 0.000 2.083 201 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 201 L C 2.555 179.257 176.870 -0.279 0.000 1.083 201 L CA 1.433 56.127 54.840 -0.242 0.000 0.752 201 L CB -0.491 41.489 42.059 -0.132 0.000 0.899 201 L HN 0.700 nan 8.230 nan 0.000 0.433 202 E N -0.921 119.171 120.200 -0.179 0.000 2.072 202 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 202 E C 2.357 178.872 176.600 -0.141 0.000 0.985 202 E CA 1.195 57.501 56.400 -0.157 0.000 0.801 202 E CB -0.209 29.432 29.700 -0.099 0.000 0.750 202 E HN 0.169 nan 8.360 nan 0.000 0.452 203 S N -0.329 115.307 115.700 -0.105 0.000 2.368 203 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 203 S C 1.806 176.379 174.600 -0.045 0.000 1.029 203 S CA 0.670 58.853 58.200 -0.029 0.000 0.988 203 S CB -0.208 63.001 63.200 0.015 0.000 0.838 203 S HN 0.144 nan 8.310 nan 0.000 0.462 204 L N 0.950 122.052 121.223 -0.203 0.000 2.042 204 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 204 L C 2.588 179.245 176.870 -0.356 0.000 1.076 204 L CA 1.489 56.063 54.840 -0.443 0.000 0.749 204 L CB -0.422 41.014 42.059 -1.039 0.000 0.893 204 L HN 0.261 nan 8.230 nan 0.000 0.432 205 K N -0.602 119.585 120.400 -0.355 0.000 2.032 205 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 205 K C 2.191 178.787 176.600 -0.006 0.000 1.048 205 K CA 1.593 57.745 56.287 -0.224 0.000 0.927 205 K CB -0.198 31.971 32.500 -0.552 0.000 0.712 205 K HN 0.310 nan 8.250 nan 0.000 0.441 206 Q N 0.594 120.377 119.800 -0.028 0.000 2.050 206 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 206 Q C 2.071 178.132 176.000 0.102 0.000 0.980 206 Q CA 1.571 57.404 55.803 0.050 0.000 0.840 206 Q CB -0.113 28.645 28.738 0.033 0.000 0.898 206 Q HN 0.314 nan 8.270 nan 0.000 0.424 207 A N 0.850 123.710 122.820 0.066 0.000 1.849 207 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 207 A C 2.171 179.823 177.584 0.114 0.000 1.202 207 A CA 2.544 54.620 52.037 0.065 0.000 0.629 207 A CB -1.349 17.567 19.000 -0.140 0.000 0.834 207 A HN 0.487 nan 8.150 nan 0.000 0.447 208 V N -2.854 117.076 119.914 0.027 0.000 3.078 208 V HA -0.045 4.075 4.120 -0.000 0.000 0.265 208 V C 1.714 177.895 176.094 0.144 0.000 1.122 208 V CA 2.234 64.478 62.300 -0.092 0.000 1.141 208 V CB -0.537 31.316 31.823 0.050 0.000 0.735 208 V HN 0.343 nan 8.190 nan 0.000 0.498 209 S N -0.774 115.073 115.700 0.245 0.000 2.524 209 S HA 0.150 4.620 4.470 -0.000 0.000 0.216 209 S C 0.919 175.656 174.600 0.229 0.000 0.987 209 S CA -0.088 58.258 58.200 0.243 0.000 0.909 209 S CB -0.225 63.132 63.200 0.263 0.000 0.781 209 S HN 0.727 nan 8.310 nan 0.000 0.521 210 Q N 1.431 121.400 119.800 0.283 0.000 2.428 210 Q HA 0.025 4.364 4.340 -0.000 0.000 0.276 210 Q C -1.845 174.244 176.000 0.148 0.000 1.059 210 Q CA -0.908 55.018 55.803 0.206 0.000 0.923 210 Q CB -0.030 28.828 28.738 0.199 0.000 1.283 210 Q HN 0.092 nan 8.270 nan 0.000 0.447 211 P HA -0.097 nan 4.420 nan 0.000 0.234 211 P C 1.038 178.304 177.300 -0.057 0.000 1.167 211 P CA 0.737 63.848 63.100 0.018 0.000 0.763 211 P CB 0.157 31.861 31.700 0.007 0.000 0.835 212 L N -1.694 119.425 121.223 -0.173 0.000 2.083 212 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 212 L C 1.264 177.880 176.870 -0.422 0.000 1.083 212 L CA 1.752 56.350 54.840 -0.403 0.000 0.752 212 L CB -0.339 41.270 42.059 -0.751 0.000 0.899 212 L HN -0.005 nan 8.230 nan 0.000 0.433 213 F N -0.519 119.444 119.950 0.021 0.000 2.641 213 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 213 F C 1.107 176.909 175.800 0.003 0.000 1.098 213 F CA -0.536 57.474 58.000 0.018 0.000 1.318 213 F CB 0.026 39.041 39.000 0.025 0.000 1.035 213 F HN 0.048 nan 8.300 nan 0.000 0.551 214 E N 0.296 120.561 120.200 0.109 0.000 2.415 214 E HA 0.292 4.642 4.350 -0.000 0.000 0.262 214 E C 1.344 177.970 176.600 0.044 0.000 1.038 214 E CA 0.882 57.318 56.400 0.061 0.000 0.921 214 E CB 0.516 30.235 29.700 0.032 0.000 0.950 214 E HN 0.421 nan 8.360 nan 0.000 0.438 215 G N 3.474 112.287 108.800 0.021 0.000 2.184 215 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.264 215 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.264 215 G C 0.141 175.062 174.900 0.034 0.000 0.975 215 G CA 0.321 45.432 45.100 0.017 0.000 0.642 215 G HN 0.497 nan 8.290 nan 0.000 0.536 216 I N 0.878 121.476 120.570 0.047 0.000 2.312 216 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 216 I C 1.406 177.541 176.117 0.030 0.000 1.008 216 I CA -0.441 60.901 61.300 0.070 0.000 1.226 216 I CB 1.484 39.557 38.000 0.121 0.000 1.371 216 I HN 0.258 nan 8.210 nan 0.000 0.468 217 E N 5.401 125.635 120.200 0.056 0.000 2.031 217 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 217 E C -0.346 176.244 176.600 -0.017 0.000 0.994 217 E CA 1.405 57.822 56.400 0.028 0.000 0.800 217 E CB 0.303 30.076 29.700 0.122 0.000 0.752 217 E HN 0.545 nan 8.360 nan 0.000 0.447 218 W N 0.280 121.588 121.300 0.013 0.000 2.532 218 W HA 0.468 5.128 4.660 -0.000 0.000 0.321 218 W C -0.925 175.554 176.519 -0.066 0.000 1.037 218 W CA -0.566 56.747 57.345 -0.053 0.000 1.220 218 W CB 1.123 30.504 29.460 -0.132 0.000 1.361 218 W HN -0.054 nan 8.180 nan 0.000 0.468 219 I N 5.791 126.445 120.570 0.141 0.000 2.390 219 I HA 0.326 4.496 4.170 -0.000 0.000 0.283 219 I C -0.450 175.696 176.117 0.048 0.000 1.016 219 I CA -0.644 60.676 61.300 0.033 0.000 1.151 219 I CB 0.658 38.590 38.000 -0.113 0.000 1.293 219 I HN 0.213 nan 8.210 nan 0.000 0.458 220 I N 7.190 127.791 120.570 0.052 0.000 2.371 220 I HA 0.261 4.431 4.170 -0.000 0.000 0.282 220 I C -0.340 175.789 176.117 0.019 0.000 1.031 220 I CA -0.738 60.580 61.300 0.031 0.000 1.180 220 I CB 1.398 39.387 38.000 -0.018 0.000 1.336 220 I HN 0.187 nan 8.210 nan 0.000 0.467 221 V N 5.579 125.529 119.914 0.059 0.000 2.353 221 V HA 0.172 4.292 4.120 -0.000 0.000 0.264 221 V C 0.664 176.814 176.094 0.094 0.000 1.049 221 V CA -0.440 61.914 62.300 0.090 0.000 0.896 221 V CB 0.933 32.865 31.823 0.182 0.000 1.025 221 V HN 0.851 nan 8.190 nan 0.000 0.475 222 S N 5.816 121.548 115.700 0.054 0.000 2.565 222 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 222 S C -0.156 174.478 174.600 0.057 0.000 1.309 222 S CA -0.636 57.590 58.200 0.044 0.000 1.043 222 S CB 0.993 64.205 63.200 0.020 0.000 0.939 222 S HN 0.539 nan 8.310 nan 0.000 0.504 223 L N 2.631 123.886 121.223 0.053 0.000 3.255 223 L HA 0.419 4.759 4.340 -0.000 0.000 0.293 223 L C 1.475 178.368 176.870 0.038 0.000 1.302 223 L CA -0.281 54.593 54.840 0.055 0.000 0.977 223 L CB -0.582 41.518 42.059 0.067 0.000 1.390 223 L HN 1.152 nan 8.230 nan 0.000 0.588 224 G N 1.617 110.435 108.800 0.031 0.000 2.698 224 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.337 224 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.337 224 G C 1.123 176.033 174.900 0.017 0.000 1.286 224 G CA 0.922 46.035 45.100 0.023 0.000 1.000 224 G HN 0.466 nan 8.290 nan 0.000 0.547 225 A N -1.565 121.265 122.820 0.016 0.000 2.125 225 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 225 A C 2.186 179.776 177.584 0.011 0.000 1.156 225 A CA 2.397 54.440 52.037 0.011 0.000 0.671 225 A CB -0.242 18.764 19.000 0.010 0.000 0.794 225 A HN 0.552 nan 8.150 nan 0.000 0.459 226 Q N -0.977 118.834 119.800 0.018 0.000 2.403 226 Q HA 0.261 4.601 4.340 -0.000 0.000 0.203 226 Q C 1.328 177.344 176.000 0.026 0.000 0.932 226 Q CA 0.738 56.554 55.803 0.022 0.000 0.945 226 Q CB -0.120 28.635 28.738 0.028 0.000 1.045 226 Q HN 0.802 nan 8.270 nan 0.000 0.511 227 G N 0.872 109.683 108.800 0.019 0.000 2.669 227 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.250 227 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.250 227 G C -0.521 174.396 174.900 0.029 0.000 1.247 227 G CA -0.058 45.048 45.100 0.011 0.000 0.958 227 G HN 0.709 nan 8.290 nan 0.000 0.559 228 A N -0.975 121.874 122.820 0.048 0.000 2.587 228 A HA 0.842 5.162 4.320 -0.000 0.000 0.293 228 A C -1.275 176.411 177.584 0.170 0.000 1.087 228 A CA 0.407 52.493 52.037 0.080 0.000 0.692 228 A CB 1.725 20.737 19.000 0.020 0.000 1.291 228 A HN 2.163 nan 8.150 nan 0.000 0.407 229 F N 1.144 121.124 119.950 0.050 0.000 2.540 229 F HA 0.806 5.333 4.527 -0.000 0.000 0.317 229 F C -0.150 175.721 175.800 0.118 0.000 1.104 229 F CA -0.150 57.902 58.000 0.086 0.000 0.913 229 F CB 1.755 40.793 39.000 0.062 0.000 1.170 229 F HN 1.019 nan 8.300 nan 0.000 0.450 230 A N 5.651 128.059 122.820 -0.687 0.000 2.498 230 A HA 0.679 4.999 4.320 -0.000 0.000 0.298 230 A C -1.721 175.574 177.584 -0.483 0.000 1.075 230 A CA -0.948 50.865 52.037 -0.374 0.000 0.714 230 A CB 1.805 20.858 19.000 0.087 0.000 1.299 230 A HN 0.794 nan 8.150 nan 0.000 0.407 231 K N 1.382 121.615 120.400 -0.278 0.000 2.463 231 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 231 K C -1.467 174.949 176.600 -0.307 0.000 0.942 231 K CA -0.337 55.729 56.287 -0.368 0.000 0.814 231 K CB 0.936 33.221 32.500 -0.360 0.000 1.122 231 K HN 0.961 nan 8.250 nan 0.000 0.425 232 H N 5.577 124.294 119.070 -0.590 0.000 2.551 232 H HA 0.179 4.735 4.556 -0.000 0.000 0.321 232 H C 0.131 175.084 175.328 -0.626 0.000 1.028 232 H CA -0.470 55.052 56.048 -0.876 0.000 1.215 232 H CB 0.658 29.625 29.762 -1.324 0.000 1.414 232 H HN 0.883 nan 8.280 nan 0.000 0.480 233 N N 2.649 121.020 118.700 -0.549 0.000 2.158 233 N HA -0.337 4.403 4.740 -0.000 0.000 0.156 233 N C 0.124 175.176 175.510 -0.764 0.000 0.401 233 N CA 2.165 54.865 53.050 -0.582 0.000 1.448 233 N CB -0.888 37.302 38.487 -0.495 0.000 1.330 233 N HN 0.792 nan 8.380 nan 0.000 0.408 234 H N 0.541 119.370 119.070 -0.401 0.000 2.510 234 H HA 0.348 4.904 4.556 -0.000 0.000 0.266 234 H C -0.271 174.761 175.328 -0.492 0.000 1.146 234 H CA 0.148 55.963 56.048 -0.389 0.000 0.993 234 H CB 0.666 30.292 29.762 -0.226 0.000 1.727 234 H HN 0.205 nan 8.280 nan 0.000 0.590 235 T N 0.973 115.189 114.554 -0.564 0.000 2.863 235 T HA 0.418 4.768 4.350 -0.000 0.000 0.285 235 T C -0.432 173.763 174.700 -0.841 0.000 1.009 235 T CA -0.457 61.292 62.100 -0.585 0.000 0.989 235 T CB 1.442 70.018 68.868 -0.487 0.000 1.004 235 T HN -0.043 nan 8.240 nan 0.000 0.455 236 F N 2.001 121.676 119.950 -0.458 0.000 2.458 236 F HA 0.594 5.121 4.527 -0.000 0.000 0.336 236 F C -0.498 174.972 175.800 -0.549 0.000 1.114 236 F CA -0.956 56.800 58.000 -0.407 0.000 0.987 236 F CB 1.136 40.068 39.000 -0.113 0.000 1.130 236 F HN 0.485 nan 8.300 nan 0.000 0.458 237 Y N 1.261 121.536 120.300 -0.041 0.000 2.429 237 Y HA 0.684 5.234 4.550 -0.000 0.000 0.342 237 Y C -0.184 175.713 175.900 -0.004 0.000 1.004 237 Y CA -1.144 56.940 58.100 -0.027 0.000 1.075 237 Y CB 1.841 40.263 38.460 -0.064 0.000 1.214 237 Y HN 0.398 nan 8.280 nan 0.000 0.455 238 R N 1.149 121.779 120.500 0.217 0.000 2.494 238 R HA 0.743 5.082 4.340 -0.000 0.000 0.305 238 R C -2.173 174.193 176.300 0.111 0.000 0.959 238 R CA -0.744 55.475 56.100 0.200 0.000 0.864 238 R CB 1.205 31.621 30.300 0.194 0.000 1.159 238 R HN 0.525 nan 8.270 nan 0.000 0.446 239 V N 5.704 125.664 119.914 0.077 0.000 2.304 239 V HA 0.417 4.537 4.120 -0.000 0.000 0.278 239 V C -0.563 175.532 176.094 0.002 0.000 1.018 239 V CA -1.026 61.274 62.300 0.001 0.000 0.814 239 V CB 1.113 32.909 31.823 -0.045 0.000 1.021 239 V HN 0.725 nan 8.190 nan 0.000 0.440 240 N N 5.674 124.370 118.700 -0.007 0.000 2.479 240 N HA 0.659 5.399 4.740 -0.000 0.000 0.285 240 N C -0.480 175.011 175.510 -0.032 0.000 1.075 240 N CA -0.245 52.802 53.050 -0.006 0.000 0.967 240 N CB 2.556 41.046 38.487 0.006 0.000 1.137 240 N HN 0.780 nan 8.380 nan 0.000 0.472 241 I N -1.578 118.976 120.570 -0.027 0.000 2.730 241 I HA 0.605 4.775 4.170 -0.000 0.000 0.298 241 I C -2.417 173.685 176.117 -0.025 0.000 1.089 241 I CA -2.175 59.100 61.300 -0.041 0.000 1.041 241 I CB 1.997 39.969 38.000 -0.047 0.000 1.235 241 I HN 0.218 nan 8.210 nan 0.000 0.423 242 P HA 0.147 nan 4.420 nan 0.000 0.272 242 P C -0.404 176.890 177.300 -0.011 0.000 1.223 242 P CA -0.033 63.058 63.100 -0.016 0.000 0.784 242 P CB 0.485 32.175 31.700 -0.017 0.000 0.923 243 T N 2.298 116.849 114.554 -0.004 0.000 2.851 243 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 243 T C 0.624 175.325 174.700 0.001 0.000 0.977 243 T CA 0.039 62.139 62.100 -0.001 0.000 1.126 243 T CB -0.203 68.666 68.868 0.002 0.000 0.916 243 T HN 0.362 nan 8.240 nan 0.000 0.529 244 I N -0.992 119.580 120.570 0.003 0.000 3.239 244 I HA 0.644 4.814 4.170 -0.000 0.000 0.314 244 I C -0.229 175.893 176.117 0.010 0.000 1.126 244 I CA -1.118 60.186 61.300 0.006 0.000 0.973 244 I CB 1.798 39.801 38.000 0.005 0.000 1.252 244 I HN 0.277 nan 8.210 nan 0.000 0.463 245 S N 1.827 117.535 115.700 0.013 0.000 2.405 245 S HA 0.445 4.915 4.470 -0.000 0.000 0.291 245 S C -0.157 174.453 174.600 0.018 0.000 1.137 245 S CA -0.537 57.672 58.200 0.014 0.000 1.061 245 S CB 0.194 63.403 63.200 0.016 0.000 1.001 245 S HN 0.392 nan 8.310 nan 0.000 0.507 246 V N 6.015 125.939 119.914 0.016 0.000 2.498 246 V HA 0.272 4.392 4.120 -0.000 0.000 0.279 246 V C 0.923 177.028 176.094 0.018 0.000 1.048 246 V CA -0.148 62.163 62.300 0.018 0.000 0.967 246 V CB 1.215 33.047 31.823 0.016 0.000 0.988 246 V HN 0.857 nan 8.190 nan 0.000 0.473 247 L N 2.496 123.732 121.223 0.022 0.000 2.519 247 L HA 0.398 4.738 4.340 -0.000 0.000 0.194 247 L C 0.480 177.361 176.870 0.018 0.000 1.072 247 L CA 0.481 55.332 54.840 0.019 0.000 0.845 247 L CB 0.348 42.420 42.059 0.022 0.000 1.138 247 L HN 0.686 nan 8.230 nan 0.000 0.487 248 N N -0.286 118.429 118.700 0.025 0.000 2.629 248 N HA 0.165 4.905 4.740 -0.000 0.000 0.277 248 N C -2.398 173.130 175.510 0.031 0.000 1.188 248 N CA -1.171 51.893 53.050 0.024 0.000 0.835 248 N CB 1.877 40.377 38.487 0.022 0.000 1.420 248 N HN -0.191 nan 8.380 nan 0.000 0.542 249 P HA 0.034 nan 4.420 nan 0.000 0.245 249 P C 0.050 177.368 177.300 0.030 0.000 1.212 249 P CA 0.138 63.254 63.100 0.028 0.000 0.774 249 P CB 0.470 32.183 31.700 0.023 0.000 0.999 250 V N 1.046 120.978 119.914 0.030 0.000 2.585 250 V HA 0.305 4.424 4.120 -0.000 0.000 0.296 250 V C 1.781 177.898 176.094 0.038 0.000 1.035 250 V CA 1.553 63.872 62.300 0.032 0.000 1.084 250 V CB -0.314 31.526 31.823 0.029 0.000 0.953 250 V HN 0.488 nan 8.190 nan 0.000 0.483 251 G N 3.956 112.778 108.800 0.038 0.000 2.159 251 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.256 251 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.256 251 G C 1.024 175.947 174.900 0.037 0.000 0.977 251 G CA 0.524 45.648 45.100 0.041 0.000 0.652 251 G HN 0.690 nan 8.290 nan 0.000 0.531 252 S N -0.257 115.463 115.700 0.032 0.000 2.406 252 S HA 0.118 4.588 4.470 -0.000 0.000 0.228 252 S C 2.529 177.139 174.600 0.016 0.000 1.020 252 S CA 1.750 59.965 58.200 0.026 0.000 0.965 252 S CB -0.305 62.909 63.200 0.023 0.000 0.798 252 S HN 1.127 nan 8.310 nan 0.000 0.488 253 G N 1.799 110.609 108.800 0.017 0.000 2.402 253 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 253 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 253 G C 1.002 175.905 174.900 0.006 0.000 1.162 253 G CA 0.858 45.964 45.100 0.010 0.000 0.777 253 G HN 0.394 nan 8.290 nan 0.000 0.539 254 D N 0.884 121.293 120.400 0.015 0.000 2.149 254 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 254 D C 2.775 179.079 176.300 0.007 0.000 0.990 254 D CA 1.202 55.211 54.000 0.015 0.000 0.839 254 D CB -0.265 40.553 40.800 0.029 0.000 0.948 254 D HN 0.257 nan 8.370 nan 0.000 0.460 255 S N -0.035 115.672 115.700 0.012 0.000 2.383 255 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 255 S C 2.120 176.717 174.600 -0.005 0.000 1.026 255 S CA 1.123 59.328 58.200 0.008 0.000 0.981 255 S CB -0.283 62.929 63.200 0.020 0.000 0.818 255 S HN 0.288 nan 8.310 nan 0.000 0.472 256 T N 2.355 116.901 114.554 -0.013 0.000 2.652 256 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 256 T C 1.950 176.616 174.700 -0.057 0.000 1.039 256 T CA 1.456 63.535 62.100 -0.036 0.000 1.153 256 T CB -0.560 68.285 68.868 -0.038 0.000 0.863 256 T HN 0.177 nan 8.240 nan 0.000 0.428 257 V N 1.748 121.633 119.914 -0.048 0.000 2.332 257 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 257 V C 2.860 178.915 176.094 -0.064 0.000 1.055 257 V CA 1.773 64.038 62.300 -0.059 0.000 1.038 257 V CB -1.265 30.536 31.823 -0.037 0.000 0.651 257 V HN 0.561 nan 8.190 nan 0.000 0.450 258 A N 0.440 123.234 122.820 -0.044 0.000 1.908 258 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 258 A C 2.440 179.989 177.584 -0.058 0.000 1.181 258 A CA 2.099 54.108 52.037 -0.045 0.000 0.627 258 A CB -1.271 17.712 19.000 -0.028 0.000 0.818 258 A HN 0.537 nan 8.150 nan 0.000 0.445 259 G N -0.026 108.745 108.800 -0.049 0.000 2.421 259 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 259 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 259 G C 1.528 176.368 174.900 -0.101 0.000 1.171 259 G CA 1.126 46.200 45.100 -0.043 0.000 0.775 259 G HN 0.484 nan 8.290 nan 0.000 0.543 260 I N 0.982 121.463 120.570 -0.149 0.000 2.208 260 I HA -0.188 3.981 4.170 -0.000 0.000 0.245 260 I C 2.989 178.984 176.117 -0.203 0.000 1.097 260 I CA 1.617 62.776 61.300 -0.236 0.000 1.363 260 I CB -0.498 37.344 38.000 -0.263 0.000 1.051 260 I HN 0.109 nan 8.210 nan 0.000 0.413 261 T N -0.628 113.839 114.554 -0.145 0.000 2.777 261 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 261 T C 2.087 176.707 174.700 -0.133 0.000 1.040 261 T CA 1.653 63.676 62.100 -0.129 0.000 1.141 261 T CB -0.321 68.488 68.868 -0.098 0.000 0.868 261 T HN 0.347 nan 8.240 nan 0.000 0.444 262 S N 1.242 116.872 115.700 -0.117 0.000 2.370 262 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 262 S C 2.320 176.853 174.600 -0.112 0.000 1.033 262 S CA 1.444 59.577 58.200 -0.111 0.000 1.011 262 S CB -0.518 62.631 63.200 -0.085 0.000 0.852 262 S HN 0.529 nan 8.310 nan 0.000 0.457 263 A N 1.489 124.239 122.820 -0.117 0.000 1.929 263 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 263 A C 2.134 179.642 177.584 -0.127 0.000 1.176 263 A CA 1.143 53.114 52.037 -0.110 0.000 0.628 263 A CB -0.539 18.378 19.000 -0.138 0.000 0.816 263 A HN 0.570 nan 8.150 nan 0.000 0.444 264 I N -0.441 120.033 120.570 -0.160 0.000 2.179 264 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 264 I C 2.467 178.456 176.117 -0.214 0.000 1.088 264 I CA 1.274 62.491 61.300 -0.137 0.000 1.357 264 I CB -1.210 36.716 38.000 -0.123 0.000 1.051 264 I HN 0.373 nan 8.210 nan 0.000 0.409 265 L N 1.475 122.567 121.223 -0.218 0.000 2.043 265 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 265 L C 1.858 178.528 176.870 -0.334 0.000 1.075 265 L CA 1.974 56.647 54.840 -0.278 0.000 0.752 265 L CB -0.660 41.238 42.059 -0.267 0.000 0.891 265 L HN 0.271 nan 8.230 nan 0.000 0.432 266 N N -1.152 117.416 118.700 -0.219 0.000 2.336 266 N HA -0.017 4.723 4.740 -0.000 0.000 0.189 266 N C -0.349 175.120 175.510 -0.068 0.000 1.113 266 N CA 0.539 53.521 53.050 -0.113 0.000 0.858 266 N CB -0.135 38.337 38.487 -0.024 0.000 0.970 266 N HN 0.564 nan 8.380 nan 0.000 0.471 267 H N 0.029 119.125 119.070 0.043 0.000 2.791 267 H HA -0.136 4.419 4.556 -0.000 0.000 0.302 267 H C -0.382 174.979 175.328 0.054 0.000 1.198 267 H CA 0.425 56.504 56.048 0.052 0.000 1.145 267 H CB -1.812 27.984 29.762 0.056 0.000 1.385 267 H HN 0.332 nan 8.280 nan 0.000 0.409 268 E N 1.417 121.680 120.200 0.104 0.000 2.404 268 E HA 0.058 4.408 4.350 -0.000 0.000 0.261 268 E C 0.814 177.485 176.600 0.119 0.000 1.074 268 E CA -0.161 56.292 56.400 0.090 0.000 0.917 268 E CB 0.498 30.225 29.700 0.046 0.000 0.965 268 E HN 0.500 nan 8.360 nan 0.000 0.433 269 N N 1.294 120.070 118.700 0.125 0.000 2.354 269 N HA -0.047 4.693 4.740 -0.000 0.000 0.246 269 N C -0.014 175.598 175.510 0.169 0.000 1.285 269 N CA -0.216 52.929 53.050 0.159 0.000 0.925 269 N CB 0.488 39.055 38.487 0.134 0.000 1.174 269 N HN 0.250 nan 8.380 nan 0.000 0.478 270 D N -0.640 119.906 120.400 0.243 0.000 2.116 270 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 270 D C 1.427 177.733 176.300 0.010 0.000 0.998 270 D CA 1.743 55.886 54.000 0.238 0.000 0.836 270 D CB -0.515 40.409 40.800 0.206 0.000 0.951 270 D HN 0.630 nan 8.370 nan 0.000 0.449 271 H N 0.470 119.484 119.070 -0.094 0.000 2.321 271 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 271 H C 1.597 176.870 175.328 -0.092 0.000 1.087 271 H CA 1.486 57.464 56.048 -0.116 0.000 1.319 271 H CB -0.219 29.520 29.762 -0.037 0.000 1.379 271 H HN 0.081 nan 8.280 nan 0.000 0.501 272 D N 0.035 120.517 120.400 0.137 0.000 2.144 272 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 272 D C 2.365 178.708 176.300 0.071 0.000 0.984 272 D CA 0.564 54.670 54.000 0.177 0.000 0.834 272 D CB -0.494 40.431 40.800 0.209 0.000 0.955 272 D HN 0.274 nan 8.370 nan 0.000 0.465 273 L N 0.285 121.482 121.223 -0.043 0.000 1.994 273 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 273 L C 2.277 178.996 176.870 -0.253 0.000 1.071 273 L CA 1.191 55.918 54.840 -0.188 0.000 0.745 273 L CB -0.219 41.617 42.059 -0.371 0.000 0.892 273 L HN -0.002 nan 8.230 nan 0.000 0.431 274 L N -0.345 120.697 121.223 -0.302 0.000 2.083 274 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 274 L C 2.652 179.367 176.870 -0.260 0.000 1.083 274 L CA 1.423 56.084 54.840 -0.297 0.000 0.752 274 L CB -0.497 41.377 42.059 -0.309 0.000 0.899 274 L HN 0.270 nan 8.230 nan 0.000 0.433 275 K N -0.011 120.208 120.400 -0.302 0.000 2.062 275 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 275 K C 2.157 178.570 176.600 -0.310 0.000 1.051 275 K CA 0.987 56.976 56.287 -0.497 0.000 0.941 275 K CB -0.055 31.819 32.500 -1.043 0.000 0.719 275 K HN 0.169 nan 8.250 nan 0.000 0.440 276 K N 1.172 121.576 120.400 0.008 0.000 2.057 276 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 276 K C 2.148 178.790 176.600 0.069 0.000 1.049 276 K CA 1.236 57.661 56.287 0.231 0.000 0.931 276 K CB -0.096 32.566 32.500 0.270 0.000 0.714 276 K HN 0.095 nan 8.250 nan 0.000 0.440 277 A N 1.448 124.239 122.820 -0.048 0.000 1.865 277 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 277 A C 1.787 179.331 177.584 -0.067 0.000 1.191 277 A CA 2.132 54.121 52.037 -0.079 0.000 0.623 277 A CB -0.863 18.045 19.000 -0.154 0.000 0.826 277 A HN 0.490 nan 8.150 nan 0.000 0.444 278 N N -0.772 117.866 118.700 -0.104 0.000 2.244 278 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 278 N C 1.652 177.109 175.510 -0.089 0.000 1.016 278 N CA 1.728 54.720 53.050 -0.097 0.000 0.866 278 N CB -0.335 38.077 38.487 -0.125 0.000 0.980 278 N HN 0.486 nan 8.380 nan 0.000 0.430 279 T N 0.808 115.292 114.554 -0.118 0.000 2.746 279 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 279 T C 1.854 176.539 174.700 -0.025 0.000 1.039 279 T CA 0.769 62.786 62.100 -0.139 0.000 1.142 279 T CB -0.264 68.395 68.868 -0.349 0.000 0.866 279 T HN 0.150 nan 8.240 nan 0.000 0.444 280 L N 0.566 121.821 121.223 0.053 0.000 2.093 280 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 280 L C 2.000 178.889 176.870 0.031 0.000 1.085 280 L CA 0.444 55.331 54.840 0.077 0.000 0.755 280 L CB -1.200 40.909 42.059 0.083 0.000 0.904 280 L HN 0.298 nan 8.230 nan 0.000 0.435 284 N N 1.568 120.301 118.700 0.055 0.000 2.142 284 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 284 N C 1.691 177.244 175.510 0.072 0.000 1.023 284 N CA 1.638 54.734 53.050 0.077 0.000 0.852 284 N CB 0.130 38.654 38.487 0.062 0.000 0.998 284 N HN 0.370 nan 8.380 nan 0.000 0.424 285 A N 0.015 122.864 122.820 0.049 0.000 2.070 285 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 285 A C 1.952 179.562 177.584 0.042 0.000 1.159 285 A CA 1.090 53.150 52.037 0.040 0.000 0.656 285 A CB -0.451 18.565 19.000 0.027 0.000 0.800 285 A HN 0.505 nan 8.150 nan 0.000 0.453 286 Q N -0.344 119.486 119.800 0.050 0.000 2.451 286 Q HA 0.016 4.356 4.340 -0.000 0.000 0.206 286 Q C -0.263 175.777 176.000 0.067 0.000 0.947 286 Q CA 0.327 56.161 55.803 0.051 0.000 0.937 286 Q CB 0.234 29.003 28.738 0.051 0.000 1.025 286 Q HN 0.554 nan 8.270 nan 0.000 0.511 287 E N -0.818 119.434 120.200 0.087 0.000 2.212 287 E HA 0.288 4.638 4.350 -0.000 0.000 0.270 287 E C -0.013 176.619 176.600 0.053 0.000 0.956 287 E CA -0.220 56.240 56.400 0.101 0.000 0.825 287 E CB 1.616 31.444 29.700 0.213 0.000 1.167 287 E HN 0.032 nan 8.360 nan 0.000 0.400 288 A N 2.612 125.442 122.820 0.016 0.000 2.016 288 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 288 A C 0.970 178.545 177.584 -0.015 0.000 1.162 288 A CA 0.836 52.871 52.037 -0.004 0.000 0.662 288 A CB -0.020 18.967 19.000 -0.022 0.000 0.812 288 A HN 0.557 nan 8.150 nan 0.000 0.450 289 Q N -0.081 119.694 119.800 -0.041 0.000 2.417 289 Q HA 0.330 4.670 4.340 -0.000 0.000 0.241 289 Q C -0.761 175.266 176.000 0.045 0.000 1.008 289 Q CA 0.094 55.872 55.803 -0.043 0.000 0.901 289 Q CB 0.620 29.249 28.738 -0.180 0.000 1.259 289 Q HN 0.245 nan 8.270 nan 0.000 0.489 290 T N 0.941 115.525 114.554 0.049 0.000 2.749 290 T HA 0.447 4.797 4.350 -0.000 0.000 0.287 290 T C 0.175 174.934 174.700 0.099 0.000 0.970 290 T CA 0.146 62.287 62.100 0.068 0.000 0.980 290 T CB 0.889 69.784 68.868 0.044 0.000 0.924 290 T HN 0.848 nan 8.240 nan 0.000 0.456 291 G N 2.751 111.616 108.800 0.108 0.000 2.368 291 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.290 291 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.290 291 G C -0.511 174.490 174.900 0.168 0.000 1.098 291 G CA -0.187 44.977 45.100 0.107 0.000 1.073 291 G HN 0.834 nan 8.290 nan 0.000 0.511 292 Y N -0.330 119.985 120.300 0.024 0.000 2.442 292 Y HA 0.555 5.105 4.550 -0.000 0.000 0.330 292 Y C -0.299 175.619 175.900 0.030 0.000 1.100 292 Y CA -0.546 57.569 58.100 0.025 0.000 1.034 292 Y CB 2.128 40.602 38.460 0.023 0.000 1.285 292 Y HN 0.981 nan 8.280 nan 0.000 0.440 293 V N 2.715 122.296 119.914 -0.555 0.000 2.735 293 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 293 V C -1.324 174.506 176.094 -0.440 0.000 1.061 293 V CA -0.870 61.246 62.300 -0.307 0.000 0.913 293 V CB 1.918 33.665 31.823 -0.127 0.000 1.005 293 V HN 0.840 nan 8.190 nan 0.000 0.428 294 N N 3.188 121.808 118.700 -0.134 0.000 2.485 294 N HA 0.443 5.183 4.740 -0.000 0.000 0.243 294 N C 0.441 175.950 175.510 -0.002 0.000 0.987 294 N CA -0.511 52.507 53.050 -0.053 0.000 0.940 294 N CB 1.090 39.617 38.487 0.067 0.000 1.122 294 N HN 0.858 nan 8.380 nan 0.000 0.509 295 L N 2.267 123.473 121.223 -0.029 0.000 2.478 295 L HA 0.022 4.362 4.340 -0.000 0.000 0.223 295 L C 1.336 178.238 176.870 0.053 0.000 1.140 295 L CA 0.192 55.043 54.840 0.018 0.000 0.842 295 L CB -0.182 41.824 42.059 -0.087 0.000 0.953 295 L HN 0.432 nan 8.230 nan 0.000 0.452 296 N N 0.557 119.276 118.700 0.032 0.000 2.430 296 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 296 N C 1.074 176.621 175.510 0.062 0.000 1.032 296 N CA 0.988 54.062 53.050 0.039 0.000 0.893 296 N CB -0.227 38.279 38.487 0.032 0.000 0.957 296 N HN 0.380 nan 8.380 nan 0.000 0.442 297 N N -0.837 117.911 118.700 0.080 0.000 2.205 297 N HA -0.000 4.740 4.740 -0.000 0.000 0.201 297 N C 1.038 176.609 175.510 0.102 0.000 1.128 297 N CA -0.183 52.913 53.050 0.077 0.000 0.867 297 N CB 0.049 38.571 38.487 0.058 0.000 0.996 297 N HN 0.324 nan 8.380 nan 0.000 0.503 298 Y N 2.147 122.452 120.300 0.009 0.000 2.089 298 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 298 Y C 1.565 177.501 175.900 0.061 0.000 1.139 298 Y CA 1.820 59.935 58.100 0.026 0.000 1.123 298 Y CB 0.002 38.456 38.460 -0.010 0.000 0.980 298 Y HN -0.075 nan 8.280 nan 0.000 0.493 299 D N 0.103 120.620 120.400 0.195 0.000 2.149 299 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 299 D C 1.878 178.218 176.300 0.066 0.000 0.990 299 D CA 1.574 55.635 54.000 0.101 0.000 0.839 299 D CB -0.554 40.295 40.800 0.081 0.000 0.948 299 D HN 0.462 nan 8.370 nan 0.000 0.460 300 D N 0.130 120.560 120.400 0.050 0.000 2.104 300 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 300 D C 2.252 178.563 176.300 0.020 0.000 0.994 300 D CA 0.619 54.640 54.000 0.036 0.000 0.830 300 D CB -0.010 40.809 40.800 0.030 0.000 0.959 300 D HN 0.208 nan 8.370 nan 0.000 0.452 301 L N -0.592 120.624 121.223 -0.011 0.000 2.095 301 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 301 L C 2.555 179.389 176.870 -0.061 0.000 1.080 301 L CA 0.432 55.244 54.840 -0.046 0.000 0.759 301 L CB -0.559 41.454 42.059 -0.077 0.000 0.914 301 L HN 0.011 nan 8.230 nan 0.000 0.439 302 F N 1.690 121.479 119.950 -0.267 0.000 2.120 302 F HA -0.290 4.236 4.527 -0.000 0.000 0.300 302 F C 2.304 178.030 175.800 -0.124 0.000 1.095 302 F CA 1.703 59.541 58.000 -0.270 0.000 1.249 302 F CB -0.124 38.648 39.000 -0.379 0.000 0.995 302 F HN 0.172 nan 8.300 nan 0.000 0.480 303 N N 0.156 118.975 118.700 0.197 0.000 2.512 303 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 303 N C 1.351 176.881 175.510 0.033 0.000 1.073 303 N CA 0.832 53.969 53.050 0.144 0.000 0.911 303 N CB -0.229 38.337 38.487 0.131 0.000 0.964 303 N HN 0.590 nan 8.380 nan 0.000 0.447 304 Q N -0.093 119.700 119.800 -0.013 0.000 2.402 304 Q HA 0.228 4.568 4.340 -0.000 0.000 0.206 304 Q C 0.243 176.208 176.000 -0.059 0.000 0.919 304 Q CA 0.050 55.837 55.803 -0.027 0.000 0.923 304 Q CB 0.808 29.533 28.738 -0.023 0.000 1.048 304 Q HN 0.321 nan 8.270 nan 0.000 0.515 305 I N 2.075 122.572 120.570 -0.123 0.000 2.533 305 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 305 I C 0.402 176.451 176.117 -0.114 0.000 1.109 305 I CA 0.208 61.415 61.300 -0.154 0.000 1.412 305 I CB 0.458 38.290 38.000 -0.280 0.000 1.396 305 I HN 0.081 nan 8.210 nan 0.000 0.543 306 E N 6.617 126.774 120.200 -0.072 0.000 2.156 306 E HA 0.448 4.798 4.350 -0.000 0.000 0.279 306 E C -1.555 175.015 176.600 -0.049 0.000 0.965 306 E CA -0.598 55.783 56.400 -0.032 0.000 0.789 306 E CB 1.710 31.411 29.700 0.001 0.000 1.098 306 E HN 0.341 nan 8.360 nan 0.000 0.397 307 V N 3.810 123.691 119.914 -0.054 0.000 2.448 307 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 307 V C 0.228 176.335 176.094 0.022 0.000 1.025 307 V CA -0.597 61.626 62.300 -0.129 0.000 0.859 307 V CB 1.032 32.549 31.823 -0.510 0.000 0.988 307 V HN 0.637 nan 8.190 nan 0.000 0.431 308 L N 2.585 123.872 121.223 0.106 0.000 2.422 308 L HA 0.760 5.100 4.340 -0.000 0.000 0.264 308 L C -0.024 176.955 176.870 0.182 0.000 0.984 308 L CA -0.949 53.994 54.840 0.171 0.000 0.819 308 L CB 1.481 nan 42.059 nan 0.000 1.330 308 L HN 0.768 nan 8.230 nan 0.000 0.410 309 E N 1.596 121.885 120.200 0.148 0.000 2.415 309 E HA 0.424 4.774 4.350 -0.000 0.000 0.260 309 E C -0.136 176.488 176.600 0.041 0.000 1.016 309 E CA 0.492 56.891 56.400 -0.002 0.000 0.924 309 E CB 1.337 31.031 29.700 -0.011 0.000 0.961 309 E HN 0.889 nan 8.360 nan 0.000 0.459 310 V N 0.000 119.946 119.914 0.053 0.000 2.409 310 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 310 V CA 0.000 62.347 62.300 0.078 0.000 1.235 310 V CB 0.000 31.890 31.823 0.112 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556