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 2zle_1_A DATA FIRST_RESID 1 DATA SEQUENCE QMPSLAPMLE KVMPSVVSIN VEGSTTVNTP RMPRNFQQFF GGQQQKFMAL DATA SEQUENCE GSGVIIDADK GYVVTNNHVV DNATVIKVQL SDGRKFDAKM VGKDPRSDIA DATA SEQUENCE LIQIQNPKNL TAIKMADSDA LRVGDYTVAI GNPFGLGETV TSGIVSALGR DATA SEQUENCE ENFIQTDAAI NRGNSGGALV NLNGELIGIN TAILAPDGGN IGIGFAIPSN DATA SEQUENCE MVKNLTSQMV EYGQVKRGEL GIMGTELNSE LAKAMKVDAQ RGAFVSQVLP DATA SEQUENCE NSSAAKAGIK AGDVITSLNG KPISSFAALR AQVGTMPVGS KLTLGLLRDG DATA SEQUENCE KQVNVNLELQ QSSQNQVDSS SIFNEMSNKG KDQGVVVNNV KTGTPAAQIG DATA SEQUENCE LKKGDVIIGA NQQAVKNIAE LRKVLDSKPS VLALNIQRGD STIYLL 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 2 M N 0.952 120.547 119.600 -0.008 0.000 2.472 2 M HA 0.825 5.307 4.480 0.003 0.000 0.331 2 M C -2.104 174.188 176.300 -0.015 0.000 1.170 2 M CA -1.840 53.454 55.300 -0.011 0.000 1.009 2 M CB 0.277 32.871 32.600 -0.010 0.000 1.672 2 M HN 0.174 nan 8.290 nan 0.000 0.453 3 P HA 0.305 nan 4.420 nan 0.000 0.269 3 P C -0.959 176.324 177.300 -0.029 0.000 1.215 3 P CA -0.221 62.862 63.100 -0.028 0.000 0.780 3 P CB 0.757 32.434 31.700 -0.038 0.000 0.898 4 S N 0.129 115.810 115.700 -0.031 0.000 2.543 4 S HA 0.279 4.751 4.470 0.003 0.000 0.274 4 S C 0.115 174.698 174.600 -0.030 0.000 1.149 4 S CA -0.680 57.502 58.200 -0.028 0.000 0.866 4 S CB 0.455 63.645 63.200 -0.017 0.000 1.111 4 S HN 0.301 nan 8.310 nan 0.000 0.457 5 L N 3.018 124.224 121.223 -0.030 0.000 2.558 5 L HA 0.242 4.584 4.340 0.003 0.000 0.225 5 L C 2.530 179.393 176.870 -0.011 0.000 1.128 5 L CA 0.771 55.596 54.840 -0.025 0.000 0.868 5 L CB -0.525 41.518 42.059 -0.027 0.000 1.006 5 L HN 0.825 nan 8.230 nan 0.000 0.454 6 A N 1.241 124.055 122.820 -0.009 0.000 1.940 6 A HA -0.120 4.202 4.320 0.003 0.000 0.219 6 A C -0.120 177.463 177.584 -0.001 0.000 1.176 6 A CA 1.533 53.569 52.037 -0.003 0.000 0.631 6 A CB -1.468 17.531 19.000 -0.002 0.000 0.814 6 A HN 0.258 nan 8.150 nan 0.000 0.446 7 P HA -0.147 nan 4.420 nan 0.000 0.217 7 P C 1.688 178.988 177.300 0.000 0.000 1.150 7 P CA 1.768 64.867 63.100 -0.001 0.000 0.832 7 P CB -0.143 31.555 31.700 -0.003 0.000 0.787 8 M N -2.926 116.674 119.600 -0.000 0.000 2.394 8 M HA 0.079 4.561 4.480 0.003 0.000 0.266 8 M C 1.692 177.995 176.300 0.005 0.000 1.098 8 M CA 1.779 57.081 55.300 0.003 0.000 1.149 8 M CB -1.673 30.929 32.600 0.003 0.000 1.369 8 M HN -0.232 nan 8.290 nan 0.000 0.450 9 L N 0.496 121.722 121.223 0.005 0.000 2.127 9 L HA -0.160 4.182 4.340 0.003 0.000 0.211 9 L C 2.283 179.159 176.870 0.009 0.000 1.089 9 L CA 1.568 56.413 54.840 0.008 0.000 0.757 9 L CB -0.877 41.187 42.059 0.008 0.000 0.899 9 L HN 0.481 nan 8.230 nan 0.000 0.434 10 E N 0.047 120.252 120.200 0.007 0.000 2.204 10 E HA -0.185 4.167 4.350 0.003 0.000 0.194 10 E C 1.843 178.448 176.600 0.008 0.000 0.989 10 E CA 0.799 57.204 56.400 0.008 0.000 0.824 10 E CB 0.112 29.817 29.700 0.007 0.000 0.756 10 E HN 0.457 nan 8.360 nan 0.000 0.477 11 K N -0.019 120.386 120.400 0.007 0.000 2.426 11 K HA 0.049 4.371 4.320 0.003 0.000 0.193 11 K C 1.601 178.205 176.600 0.008 0.000 1.028 11 K CA 0.195 56.486 56.287 0.007 0.000 1.047 11 K CB 0.758 33.261 32.500 0.006 0.000 0.821 11 K HN -0.026 nan 8.250 nan 0.000 0.513 12 V N 0.738 120.658 119.914 0.009 0.000 2.690 12 V HA -0.101 4.021 4.120 0.003 0.000 0.240 12 V C 2.038 178.139 176.094 0.012 0.000 1.078 12 V CA 0.697 63.003 62.300 0.011 0.000 1.102 12 V CB -0.100 31.731 31.823 0.012 0.000 0.800 12 V HN 0.218 nan 8.190 nan 0.000 0.479 13 M N 0.163 119.771 119.600 0.013 0.000 2.146 13 M HA -0.173 4.309 4.480 0.003 0.000 0.256 13 M C -0.123 176.187 176.300 0.016 0.000 1.075 13 M CA 2.172 57.481 55.300 0.016 0.000 1.082 13 M CB -2.510 30.101 32.600 0.018 0.000 1.355 13 M HN 0.265 nan 8.290 nan 0.000 0.402 14 P HA -0.048 nan 4.420 nan 0.000 0.223 14 P C 1.160 178.465 177.300 0.007 0.000 1.144 14 P CA 1.085 64.194 63.100 0.014 0.000 0.783 14 P CB -0.057 31.650 31.700 0.012 0.000 0.771 15 S N -1.560 114.144 115.700 0.006 0.000 2.524 15 S HA 0.066 4.538 4.470 0.003 0.000 0.216 15 S C 0.816 175.419 174.600 0.004 0.000 0.987 15 S CA 0.083 58.283 58.200 0.001 0.000 0.909 15 S CB -0.089 63.112 63.200 0.002 0.000 0.781 15 S HN -0.063 nan 8.310 nan 0.000 0.521 16 V N 3.392 123.312 119.914 0.011 0.000 2.465 16 V HA 0.466 4.588 4.120 0.003 0.000 0.279 16 V C 0.185 176.289 176.094 0.018 0.000 1.045 16 V CA -0.566 61.743 62.300 0.014 0.000 0.938 16 V CB 1.200 33.034 31.823 0.018 0.000 0.986 16 V HN 0.242 nan 8.190 nan 0.000 0.467 17 V N 2.613 122.537 119.914 0.017 0.000 3.103 17 V HA 0.843 4.964 4.120 0.003 0.000 0.318 17 V C -0.126 175.985 176.094 0.028 0.000 1.114 17 V CA -0.491 61.824 62.300 0.026 0.000 1.020 17 V CB 2.393 34.228 31.823 0.019 0.000 1.085 17 V HN 0.733 nan 8.190 nan 0.000 0.446 18 S N 1.544 117.267 115.700 0.038 0.000 2.638 18 S HA 0.829 5.301 4.470 0.003 0.000 0.298 18 S C -0.515 174.108 174.600 0.038 0.000 1.111 18 S CA -0.559 57.663 58.200 0.036 0.000 1.027 18 S CB 1.319 64.544 63.200 0.041 0.000 1.064 18 S HN 0.721 nan 8.310 nan 0.000 0.525 19 I N 2.022 122.611 120.570 0.032 0.000 2.534 19 I HA 0.363 4.535 4.170 0.003 0.000 0.288 19 I C -1.238 174.899 176.117 0.034 0.000 1.077 19 I CA -0.618 60.702 61.300 0.032 0.000 1.051 19 I CB 2.181 40.193 38.000 0.020 0.000 1.234 19 I HN 0.473 nan 8.210 nan 0.000 0.425 20 N N 4.518 123.239 118.700 0.035 0.000 2.442 20 N HA 0.543 5.285 4.740 0.003 0.000 0.274 20 N C -1.127 174.397 175.510 0.024 0.000 1.002 20 N CA -0.276 52.792 53.050 0.031 0.000 0.910 20 N CB 2.268 40.770 38.487 0.025 0.000 1.244 20 N HN 0.169 nan 8.380 nan 0.000 0.492 21 V N 1.362 121.294 119.914 0.029 0.000 2.630 21 V HA 0.508 4.630 4.120 0.003 0.000 0.305 21 V C -0.107 175.943 176.094 -0.074 0.000 1.046 21 V CA -0.717 61.592 62.300 0.014 0.000 0.934 21 V CB 1.827 33.700 31.823 0.083 0.000 1.003 21 V HN 0.605 nan 8.190 nan 0.000 0.451 22 E N 1.799 121.909 120.200 -0.150 0.000 2.256 22 E HA 0.729 5.081 4.350 0.003 0.000 0.268 22 E C -0.464 175.898 176.600 -0.398 0.000 0.877 22 E CA -0.323 55.896 56.400 -0.301 0.000 0.757 22 E CB 2.194 31.795 29.700 -0.165 0.000 1.183 22 E HN 0.922 nan 8.360 nan 0.000 0.418 23 G N 1.380 109.695 108.800 -0.809 0.000 2.495 23 G HA2 0.467 4.429 3.960 0.003 0.000 0.294 23 G HA3 0.467 4.429 3.960 0.003 0.000 0.294 23 G C -1.198 173.420 174.900 -0.470 0.000 1.397 23 G CA -0.158 44.630 45.100 -0.519 0.000 0.790 23 G HN 0.640 nan 8.290 nan 0.000 0.486 24 S N -1.835 113.942 115.700 0.127 0.000 2.740 24 S HA 0.923 5.395 4.470 0.003 0.000 0.300 24 S C -0.436 174.402 174.600 0.397 0.000 1.147 24 S CA 0.102 58.474 58.200 0.287 0.000 0.871 24 S CB 2.100 65.380 63.200 0.133 0.000 1.173 24 S HN 1.828 nan 8.310 nan 0.000 0.510 25 T N -0.706 114.008 114.554 0.265 0.000 2.718 25 T HA 0.509 4.860 4.350 0.003 0.000 0.306 25 T C -1.544 173.218 174.700 0.103 0.000 1.485 25 T CA -0.415 61.779 62.100 0.156 0.000 0.997 25 T CB 1.332 70.252 68.868 0.087 0.000 1.504 25 T HN 0.723 nan 8.240 nan 0.000 0.497 26 T N 1.953 116.546 114.554 0.065 0.000 2.743 26 T HA 0.611 4.963 4.350 0.003 0.000 0.293 26 T C -0.398 174.328 174.700 0.043 0.000 0.945 26 T CA -0.288 61.843 62.100 0.053 0.000 1.030 26 T CB 0.808 69.700 68.868 0.041 0.000 0.912 26 T HN 0.589 nan 8.240 nan 0.000 0.483 27 V N 4.711 124.654 119.914 0.049 0.000 2.919 27 V HA 0.551 4.673 4.120 0.003 0.000 0.316 27 V C -0.490 175.632 176.094 0.047 0.000 1.077 27 V CA -1.075 61.253 62.300 0.047 0.000 0.977 27 V CB 2.064 33.920 31.823 0.055 0.000 1.039 27 V HN 0.796 nan 8.190 nan 0.000 0.441 28 N N 1.839 120.570 118.700 0.052 0.000 2.513 28 N HA 0.261 5.003 4.740 0.003 0.000 0.274 28 N C -0.409 175.135 175.510 0.057 0.000 1.189 28 N CA -0.124 52.959 53.050 0.055 0.000 0.975 28 N CB 0.964 39.494 38.487 0.070 0.000 1.157 28 N HN 0.724 nan 8.380 nan 0.000 0.465 29 T N 2.992 117.577 114.554 0.052 0.000 2.752 29 T HA 0.220 4.572 4.350 0.003 0.000 0.295 29 T C -2.107 172.624 174.700 0.052 0.000 0.923 29 T CA -0.770 61.357 62.100 0.046 0.000 1.112 29 T CB 0.312 69.203 68.868 0.038 0.000 0.884 29 T HN 0.252 nan 8.240 nan 0.000 0.525 30 P HA 0.109 nan 4.420 nan 0.000 0.264 30 P C -0.159 177.159 177.300 0.029 0.000 1.193 30 P CA -0.196 62.925 63.100 0.034 0.000 0.763 30 P CB 0.480 32.191 31.700 0.019 0.000 0.810 31 R N 3.281 123.798 120.500 0.028 0.000 2.294 31 R HA 0.536 4.878 4.340 0.003 0.000 0.319 31 R C -0.167 176.131 176.300 -0.002 0.000 0.984 31 R CA -0.669 55.446 56.100 0.024 0.000 0.861 31 R CB 1.107 31.437 30.300 0.049 0.000 1.104 31 R HN 0.475 nan 8.270 nan 0.000 0.451 32 M N 2.120 121.719 119.600 -0.003 0.000 2.644 32 M HA 0.425 4.907 4.480 0.003 0.000 0.316 32 M C -1.768 174.524 176.300 -0.013 0.000 1.200 32 M CA -1.729 53.563 55.300 -0.013 0.000 0.944 32 M CB 1.021 33.617 32.600 -0.007 0.000 1.691 32 M HN 0.394 nan 8.290 nan 0.000 0.471 33 P HA 0.383 nan 4.420 nan 0.000 0.288 33 P C -1.197 176.079 177.300 -0.040 0.000 1.291 33 P CA -0.475 62.610 63.100 -0.026 0.000 0.766 33 P CB 0.524 32.207 31.700 -0.028 0.000 1.242 34 R N 1.367 121.844 120.500 -0.038 0.000 2.310 34 R HA 0.375 4.717 4.340 0.003 0.000 0.324 34 R C -0.535 175.732 176.300 -0.055 0.000 0.955 34 R CA -0.521 55.547 56.100 -0.053 0.000 0.830 34 R CB -0.108 30.173 30.300 -0.031 0.000 1.154 34 R HN 0.359 nan 8.270 nan 0.000 0.458 35 N N 3.757 122.394 118.700 -0.105 0.000 2.511 35 N HA 0.051 4.793 4.740 0.003 0.000 0.249 35 N C 0.370 175.778 175.510 -0.170 0.000 0.971 35 N CA -0.275 52.669 53.050 -0.176 0.000 0.938 35 N CB 0.600 38.967 38.487 -0.201 0.000 1.131 35 N HN 0.440 nan 8.380 nan 0.000 0.505 36 F N 2.615 122.506 119.950 -0.097 0.000 2.771 36 F HA 0.083 4.614 4.527 0.006 0.000 0.299 36 F C 1.020 176.770 175.800 -0.084 0.000 1.177 36 F CA 0.154 58.103 58.000 -0.085 0.000 1.450 36 F CB -0.087 38.880 39.000 -0.055 0.000 1.114 36 F HN 0.458 nan 8.300 nan 0.000 0.587 37 Q N 1.125 120.660 119.800 -0.442 0.000 2.211 37 Q HA 0.219 4.561 4.340 0.003 0.000 0.301 37 Q C -0.376 175.369 176.000 -0.424 0.000 0.884 37 Q CA -0.329 55.268 55.803 -0.344 0.000 1.115 37 Q CB 0.216 28.687 28.738 -0.446 0.000 1.217 37 Q HN 0.683 nan 8.270 nan 0.000 0.451 38 Q N 1.361 120.907 119.800 -0.422 0.000 3.147 38 Q HA 0.219 4.561 4.340 0.003 0.000 0.224 38 Q C -1.508 174.270 176.000 -0.370 0.000 0.901 38 Q CA -0.763 54.726 55.803 -0.523 0.000 0.729 38 Q CB 0.577 29.136 28.738 -0.299 0.000 1.363 38 Q HN 0.400 nan 8.270 nan 0.000 0.467 39 F N 3.664 123.668 119.950 0.091 0.000 2.556 39 F HA 0.286 4.812 4.527 -0.001 0.000 0.344 39 F C 0.310 176.283 175.800 0.289 0.000 1.255 39 F CA -1.224 56.887 58.000 0.185 0.000 1.091 39 F CB -1.088 37.995 39.000 0.137 0.000 1.325 39 F HN 0.316 nan 8.300 nan 0.000 0.627 40 F N 1.179 121.204 119.950 0.126 0.000 2.290 40 F HA 0.620 5.148 4.527 0.001 0.000 0.282 40 F C 0.953 176.815 175.800 0.103 0.000 1.251 40 F CA -0.527 57.526 58.000 0.089 0.000 1.269 40 F CB -0.410 38.616 39.000 0.043 0.000 1.455 40 F HN 0.880 nan 8.300 nan 0.000 0.501 41 G N -0.269 108.360 108.800 -0.284 0.000 3.277 41 G HA2 0.346 4.308 3.960 0.003 0.000 0.684 41 G HA3 0.346 4.308 3.960 0.003 0.000 0.684 41 G C -0.646 174.173 174.900 -0.134 0.000 0.923 41 G CA -0.489 44.367 45.100 -0.407 0.000 0.779 41 G HN 1.676 nan 8.290 nan 0.000 0.508 42 G N 1.751 110.570 108.800 0.031 0.000 2.741 42 G HA2 0.930 4.892 3.960 0.003 0.000 0.293 42 G HA3 0.930 4.892 3.960 0.003 0.000 0.293 42 G C -0.643 174.278 174.900 0.035 0.000 1.457 42 G CA 0.226 45.345 45.100 0.032 0.000 1.098 42 G HN 1.477 nan 8.290 nan 0.000 0.536 43 Q N 1.261 121.085 119.800 0.040 0.000 2.386 43 Q HA 0.456 4.797 4.340 0.003 0.000 0.274 43 Q C -1.288 174.744 176.000 0.052 0.000 1.011 43 Q CA -1.238 54.590 55.803 0.042 0.000 0.867 43 Q CB 1.809 30.571 28.738 0.039 0.000 1.409 43 Q HN 0.310 nan 8.270 nan 0.000 0.395 44 Q N 1.425 121.259 119.800 0.056 0.000 2.373 44 Q HA 0.305 4.647 4.340 0.003 0.000 0.255 44 Q C -0.966 175.079 176.000 0.076 0.000 0.980 44 Q CA 0.239 56.086 55.803 0.072 0.000 0.882 44 Q CB 1.213 29.994 28.738 0.072 0.000 1.249 44 Q HN 0.566 nan 8.270 nan 0.000 0.438 45 Q N 0.907 120.770 119.800 0.104 0.000 2.305 45 Q HA 0.337 4.679 4.340 0.003 0.000 0.271 45 Q C -1.215 174.879 176.000 0.157 0.000 1.046 45 Q CA -0.349 55.521 55.803 0.111 0.000 0.798 45 Q CB 1.711 30.516 28.738 0.112 0.000 1.286 45 Q HN 0.268 nan 8.270 nan 0.000 0.435 46 K N 2.351 122.809 120.400 0.097 0.000 2.237 46 K HA 0.568 4.890 4.320 0.003 0.000 0.270 46 K C -0.427 176.234 176.600 0.102 0.000 1.015 46 K CA -0.195 56.111 56.287 0.032 0.000 0.949 46 K CB 0.589 33.066 32.500 -0.038 0.000 0.976 46 K HN 0.561 nan 8.250 nan 0.000 0.472 47 F N -1.217 118.752 119.950 0.032 0.000 2.685 47 F HA 0.618 5.147 4.527 0.003 0.000 0.315 47 F C -1.148 174.672 175.800 0.032 0.000 1.126 47 F CA -1.421 56.598 58.000 0.032 0.000 0.950 47 F CB 1.261 40.282 39.000 0.035 0.000 1.360 47 F HN 0.212 nan 8.300 nan 0.000 0.469 48 M N 2.080 121.759 119.600 0.131 0.000 2.393 48 M HA 0.772 5.254 4.480 0.003 0.000 0.299 48 M C -1.032 175.418 176.300 0.251 0.000 1.103 48 M CA -0.810 54.517 55.300 0.044 0.000 0.910 48 M CB 2.368 34.984 32.600 0.028 0.000 1.659 48 M HN 0.988 nan 8.290 nan 0.000 0.445 49 A N 3.393 126.340 122.820 0.212 0.000 2.469 49 A HA 1.019 5.341 4.320 0.003 0.000 0.299 49 A C -1.655 175.999 177.584 0.117 0.000 1.098 49 A CA -0.769 51.397 52.037 0.215 0.000 0.737 49 A CB 1.947 21.121 19.000 0.289 0.000 1.312 49 A HN 0.968 nan 8.150 nan 0.000 0.414 50 L N 0.206 121.485 121.223 0.092 0.000 2.472 50 L HA 0.947 5.289 4.340 0.003 0.000 0.260 50 L C -0.438 176.456 176.870 0.040 0.000 0.963 50 L CA -0.105 54.770 54.840 0.059 0.000 0.829 50 L CB 1.898 43.991 42.059 0.057 0.000 1.348 50 L HN 1.256 nan 8.230 nan 0.000 0.408 51 G N 1.477 110.288 108.800 0.018 0.000 2.682 51 G HA2 0.615 4.577 3.960 0.003 0.000 0.303 51 G HA3 0.615 4.577 3.960 0.003 0.000 0.303 51 G C -1.760 173.140 174.900 -0.000 0.000 1.341 51 G CA -0.459 44.639 45.100 -0.003 0.000 0.784 51 G HN 0.665 nan 8.290 nan 0.000 0.497 52 S N -1.954 113.742 115.700 -0.006 0.000 2.704 52 S HA 0.918 5.390 4.470 0.003 0.000 0.305 52 S C 0.093 174.691 174.600 -0.003 0.000 1.107 52 S CA 0.038 58.240 58.200 0.004 0.000 0.993 52 S CB 1.730 64.936 63.200 0.010 0.000 1.110 52 S HN 1.393 nan 8.310 nan 0.000 0.534 53 G N -0.341 108.462 108.800 0.005 0.000 2.684 53 G HA2 0.617 4.579 3.960 0.003 0.000 0.290 53 G HA3 0.617 4.579 3.960 0.003 0.000 0.290 53 G C -2.001 172.903 174.900 0.008 0.000 1.425 53 G CA -0.447 44.654 45.100 0.003 0.000 0.822 53 G HN 0.611 nan 8.290 nan 0.000 0.482 54 V N 0.989 120.907 119.914 0.008 0.000 2.531 54 V HA 0.382 4.504 4.120 0.003 0.000 0.301 54 V C 0.078 176.177 176.094 0.009 0.000 1.034 54 V CA -0.614 61.691 62.300 0.008 0.000 0.865 54 V CB 1.646 33.476 31.823 0.011 0.000 0.995 54 V HN 0.665 nan 8.190 nan 0.000 0.424 55 I N 5.039 125.610 120.570 0.002 0.000 2.587 55 I HA 0.076 4.248 4.170 0.003 0.000 0.284 55 I C 0.683 176.808 176.117 0.014 0.000 1.134 55 I CA 0.460 61.760 61.300 -0.000 0.000 1.410 55 I CB 0.779 38.764 38.000 -0.025 0.000 1.392 55 I HN 0.567 nan 8.210 nan 0.000 0.545 56 I N 4.194 124.787 120.570 0.039 0.000 4.323 56 I HA 0.152 4.324 4.170 0.003 0.000 0.328 56 I C 0.052 176.208 176.117 0.066 0.000 1.310 56 I CA 0.754 62.081 61.300 0.045 0.000 1.186 56 I CB 0.253 38.276 38.000 0.037 0.000 1.130 56 I HN 0.475 nan 8.210 nan 0.000 0.411 57 D N -0.243 120.207 120.400 0.083 0.000 2.386 57 D HA 0.406 5.048 4.640 0.003 0.000 0.247 57 D C 0.805 177.084 176.300 -0.035 0.000 1.336 57 D CA 0.130 54.165 54.000 0.058 0.000 0.976 57 D CB 1.561 42.464 40.800 0.172 0.000 1.257 57 D HN 0.035 nan 8.370 nan 0.000 0.570 58 A N 3.406 126.200 122.820 -0.043 0.000 1.933 58 A HA -0.154 4.168 4.320 0.003 0.000 0.218 58 A C 1.612 179.132 177.584 -0.107 0.000 1.175 58 A CA 1.541 53.534 52.037 -0.073 0.000 0.628 58 A CB -0.095 18.875 19.000 -0.050 0.000 0.814 58 A HN 0.530 nan 8.150 nan 0.000 0.444 59 D N -0.632 119.705 120.400 -0.104 0.000 2.103 59 D HA -0.043 4.598 4.640 0.003 0.000 0.199 59 D C 1.841 178.021 176.300 -0.199 0.000 0.978 59 D CA 0.969 54.895 54.000 -0.122 0.000 0.829 59 D CB 0.026 40.771 40.800 -0.091 0.000 0.981 59 D HN 0.135 nan 8.370 nan 0.000 0.464 60 K N -0.268 119.945 120.400 -0.312 0.000 2.459 60 K HA 0.140 4.462 4.320 0.003 0.000 0.193 60 K C 0.883 177.135 176.600 -0.581 0.000 1.030 60 K CA 0.597 56.542 56.287 -0.571 0.000 1.026 60 K CB 0.378 32.215 32.500 -1.105 0.000 0.809 60 K HN 0.217 nan 8.250 nan 0.000 0.504 61 G N 1.783 110.369 108.800 -0.356 0.000 2.272 61 G HA2 -0.290 3.672 3.960 0.003 0.000 0.280 61 G HA3 -0.290 3.672 3.960 0.003 0.000 0.280 61 G C -0.413 174.403 174.900 -0.139 0.000 1.067 61 G CA -0.037 44.915 45.100 -0.246 0.000 0.902 61 G HN 0.394 nan 8.290 nan 0.000 0.500 62 Y N -0.820 119.442 120.300 -0.064 0.000 2.404 62 Y HA 0.439 4.991 4.550 0.003 0.000 0.344 62 Y C 0.674 176.546 175.900 -0.048 0.000 0.995 62 Y CA -1.145 56.925 58.100 -0.049 0.000 1.201 62 Y CB 1.455 39.891 38.460 -0.041 0.000 1.151 62 Y HN 0.065 nan 8.280 nan 0.000 0.517 63 V N 5.797 125.791 119.914 0.134 0.000 2.448 63 V HA 0.216 4.338 4.120 0.003 0.000 0.295 63 V C -0.382 175.729 176.094 0.028 0.000 1.025 63 V CA -0.886 61.445 62.300 0.052 0.000 0.859 63 V CB 1.786 33.623 31.823 0.023 0.000 0.988 63 V HN 0.498 nan 8.190 nan 0.000 0.431 64 V N 5.328 125.249 119.914 0.012 0.000 2.607 64 V HA 0.785 4.907 4.120 0.003 0.000 0.289 64 V C 0.201 176.292 176.094 -0.005 0.000 1.053 64 V CA 0.778 63.075 62.300 -0.005 0.000 0.996 64 V CB 1.755 33.572 31.823 -0.010 0.000 0.995 64 V HN 1.105 nan 8.190 nan 0.000 0.476 65 T N 4.007 118.553 114.554 -0.013 0.000 2.665 65 T HA 0.412 4.764 4.350 0.003 0.000 0.303 65 T C -0.983 173.693 174.700 -0.040 0.000 1.334 65 T CA -0.721 61.364 62.100 -0.025 0.000 1.011 65 T CB 1.246 70.096 68.868 -0.031 0.000 1.573 65 T HN 0.745 nan 8.240 nan 0.000 0.492 66 N N 2.390 121.033 118.700 -0.095 0.000 2.529 66 N HA 0.268 5.010 4.740 0.003 0.000 0.278 66 N C 1.134 176.557 175.510 -0.144 0.000 1.146 66 N CA -0.570 52.405 53.050 -0.125 0.000 0.980 66 N CB 0.647 38.945 38.487 -0.316 0.000 1.124 66 N HN 0.616 nan 8.380 nan 0.000 0.458 67 N N 1.871 120.553 118.700 -0.030 0.000 2.381 67 N HA -0.202 4.540 4.740 0.003 0.000 0.182 67 N C 0.906 176.424 175.510 0.013 0.000 1.025 67 N CA 0.867 53.917 53.050 0.000 0.000 0.888 67 N CB -0.014 38.498 38.487 0.041 0.000 0.965 67 N HN 0.724 nan 8.380 nan 0.000 0.438 68 H N -0.777 118.306 119.070 0.021 0.000 2.555 68 H HA 0.064 4.622 4.556 0.003 0.000 0.269 68 H C 1.522 176.862 175.328 0.020 0.000 0.988 68 H CA 0.415 56.468 56.048 0.008 0.000 1.178 68 H CB 0.083 29.844 29.762 -0.002 0.000 1.373 68 H HN 0.069 nan 8.280 nan 0.000 0.588 69 V N 1.373 121.134 119.914 -0.254 0.000 2.521 69 V HA -0.128 3.994 4.120 0.003 0.000 0.239 69 V C 2.878 178.986 176.094 0.024 0.000 1.053 69 V CA 1.020 63.250 62.300 -0.117 0.000 1.073 69 V CB 0.006 31.720 31.823 -0.181 0.000 0.746 69 V HN 0.453 nan 8.190 nan 0.000 0.476 70 V N -1.809 118.108 119.914 0.006 0.000 3.306 70 V HA 0.110 4.232 4.120 0.003 0.000 0.264 70 V C 0.898 177.047 176.094 0.092 0.000 1.149 70 V CA 0.406 62.741 62.300 0.058 0.000 1.143 70 V CB -0.536 31.305 31.823 0.031 0.000 0.767 70 V HN 0.458 nan 8.190 nan 0.000 0.476 71 D N 2.218 122.662 120.400 0.073 0.000 2.533 71 D HA -0.044 4.598 4.640 0.003 0.000 0.236 71 D C 0.872 177.251 176.300 0.132 0.000 1.137 71 D CA 1.171 55.214 54.000 0.072 0.000 0.867 71 D CB -0.055 40.768 40.800 0.038 0.000 1.170 71 D HN 0.492 nan 8.370 nan 0.000 0.474 72 N N 0.509 119.287 118.700 0.130 0.000 2.800 72 N HA -0.201 4.541 4.740 0.003 0.000 0.250 72 N C -0.543 175.148 175.510 0.301 0.000 1.078 72 N CA 0.956 54.129 53.050 0.205 0.000 0.804 72 N CB -1.356 37.255 38.487 0.207 0.000 1.135 72 N HN 0.528 nan 8.380 nan 0.000 0.565 73 A N -0.242 122.710 122.820 0.219 0.000 2.407 73 A HA 0.449 4.771 4.320 0.003 0.000 0.248 73 A C 1.321 178.971 177.584 0.109 0.000 1.082 73 A CA 0.891 53.020 52.037 0.153 0.000 0.785 73 A CB 0.454 19.520 19.000 0.110 0.000 1.020 73 A HN 0.229 nan 8.150 nan 0.000 0.489 74 T N 0.367 114.959 114.554 0.063 0.000 3.056 74 T HA 0.235 4.587 4.350 0.003 0.000 0.243 74 T C 0.026 174.770 174.700 0.073 0.000 0.995 74 T CA 0.620 62.780 62.100 0.100 0.000 1.091 74 T CB 0.270 69.176 68.868 0.063 0.000 0.990 74 T HN 0.378 nan 8.240 nan 0.000 0.464 75 V N 2.833 122.757 119.914 0.016 0.000 2.525 75 V HA 0.610 4.732 4.120 0.003 0.000 0.299 75 V C -1.370 174.732 176.094 0.012 0.000 1.034 75 V CA -1.205 61.104 62.300 0.014 0.000 0.863 75 V CB 1.792 33.607 31.823 -0.014 0.000 0.999 75 V HN 0.430 nan 8.190 nan 0.000 0.423 76 I N 4.154 124.744 120.570 0.034 0.000 2.410 76 I HA 0.623 4.795 4.170 0.003 0.000 0.286 76 I C -0.480 175.663 176.117 0.044 0.000 1.009 76 I CA -0.086 61.236 61.300 0.037 0.000 1.111 76 I CB 1.168 39.196 38.000 0.046 0.000 1.262 76 I HN 0.479 nan 8.210 nan 0.000 0.443 77 K N 5.297 125.721 120.400 0.040 0.000 2.123 77 K HA 0.796 5.117 4.320 0.003 0.000 0.259 77 K C -1.290 175.350 176.600 0.067 0.000 0.960 77 K CA -0.938 55.382 56.287 0.055 0.000 0.872 77 K CB 2.356 34.880 32.500 0.039 0.000 1.079 77 K HN 0.493 nan 8.250 nan 0.000 0.440 78 V N 2.369 122.344 119.914 0.101 0.000 2.656 78 V HA 0.279 4.400 4.120 0.003 0.000 0.307 78 V C -0.893 175.295 176.094 0.156 0.000 1.051 78 V CA -0.797 61.568 62.300 0.109 0.000 0.893 78 V CB 1.728 33.608 31.823 0.095 0.000 0.999 78 V HN 0.721 nan 8.190 nan 0.000 0.426 79 Q N 3.833 123.704 119.800 0.119 0.000 2.327 79 Q HA 0.608 4.950 4.340 0.003 0.000 0.270 79 Q C -1.025 175.046 176.000 0.119 0.000 1.022 79 Q CA -0.581 55.300 55.803 0.129 0.000 0.773 79 Q CB 1.644 30.428 28.738 0.077 0.000 1.251 79 Q HN 0.719 nan 8.270 nan 0.000 0.457 80 L N 1.421 122.744 121.223 0.165 0.000 2.473 80 L HA 0.046 4.388 4.340 0.003 0.000 0.265 80 L C 1.604 178.522 176.870 0.079 0.000 1.243 80 L CA 0.347 55.257 54.840 0.116 0.000 0.822 80 L CB 0.368 42.526 42.059 0.165 0.000 1.101 80 L HN 0.851 nan 8.230 nan 0.000 0.507 81 S N -0.962 114.772 115.700 0.057 0.000 2.515 81 S HA -0.120 4.352 4.470 0.003 0.000 0.231 81 S C 1.060 175.687 174.600 0.044 0.000 0.987 81 S CA 0.699 58.926 58.200 0.044 0.000 0.936 81 S CB -0.325 62.895 63.200 0.034 0.000 0.766 81 S HN 0.835 nan 8.310 nan 0.000 0.528 82 D N -0.005 120.427 120.400 0.053 0.000 2.340 82 D HA 0.254 4.896 4.640 0.003 0.000 0.220 82 D C 1.454 177.780 176.300 0.044 0.000 1.039 82 D CA 0.686 54.714 54.000 0.046 0.000 0.866 82 D CB -0.478 40.351 40.800 0.049 0.000 0.913 82 D HN 0.583 nan 8.370 nan 0.000 0.523 83 G N 0.169 109.001 108.800 0.053 0.000 2.195 83 G HA2 -0.290 3.672 3.960 0.003 0.000 0.224 83 G HA3 -0.290 3.672 3.960 0.003 0.000 0.224 83 G C 0.261 175.179 174.900 0.030 0.000 0.990 83 G CA -0.217 44.906 45.100 0.038 0.000 0.639 83 G HN 0.430 nan 8.290 nan 0.000 0.514 84 R N 0.890 121.425 120.500 0.059 0.000 2.543 84 R HA 0.526 4.867 4.340 0.003 0.000 0.277 84 R C 0.363 176.660 176.300 -0.004 0.000 1.074 84 R CA 0.332 56.429 56.100 -0.005 0.000 1.076 84 R CB 0.527 30.885 30.300 0.096 0.000 0.993 84 R HN 0.241 nan 8.270 nan 0.000 0.459 85 K N 2.453 122.714 120.400 -0.232 0.000 2.164 85 K HA 0.444 4.766 4.320 0.003 0.000 0.258 85 K C -0.944 175.421 176.600 -0.392 0.000 0.951 85 K CA -0.433 55.772 56.287 -0.136 0.000 0.844 85 K CB 1.271 33.715 32.500 -0.093 0.000 1.099 85 K HN 0.247 nan 8.250 nan 0.000 0.435 86 F N -0.158 119.794 119.950 0.003 0.000 2.675 86 F HA 0.333 4.862 4.527 0.003 0.000 0.324 86 F C -0.071 175.731 175.800 0.005 0.000 1.106 86 F CA -0.951 57.050 58.000 0.002 0.000 0.970 86 F CB 1.564 40.565 39.000 0.002 0.000 1.385 86 F HN 0.342 nan 8.300 nan 0.000 0.489 87 D N 0.261 120.798 120.400 0.229 0.000 2.272 87 D HA 0.737 5.379 4.640 0.003 0.000 0.247 87 D C -0.925 175.445 176.300 0.118 0.000 0.990 87 D CA -0.175 53.901 54.000 0.127 0.000 0.931 87 D CB 2.065 42.916 40.800 0.086 0.000 1.195 87 D HN 0.669 nan 8.370 nan 0.000 0.477 88 A N 0.911 123.780 122.820 0.083 0.000 2.515 88 A HA 0.700 5.022 4.320 0.003 0.000 0.296 88 A C -0.980 176.642 177.584 0.063 0.000 1.094 88 A CA -0.751 51.327 52.037 0.067 0.000 0.718 88 A CB 1.885 20.919 19.000 0.057 0.000 1.307 88 A HN 0.364 nan 8.150 nan 0.000 0.408 89 K N 1.265 121.702 120.400 0.063 0.000 2.426 89 K HA 0.477 4.799 4.320 0.003 0.000 0.251 89 K C -0.977 175.659 176.600 0.060 0.000 0.941 89 K CA -1.011 55.314 56.287 0.063 0.000 0.808 89 K CB 1.707 34.246 32.500 0.064 0.000 1.265 89 K HN 0.661 nan 8.250 nan 0.000 0.432 90 M N 2.245 121.875 119.600 0.051 0.000 2.252 90 M HA -0.023 4.459 4.480 0.003 0.000 0.348 90 M C 1.008 177.331 176.300 0.037 0.000 1.334 90 M CA 0.415 55.739 55.300 0.039 0.000 1.071 90 M CB 0.796 33.415 32.600 0.031 0.000 1.763 90 M HN 0.666 nan 8.290 nan 0.000 0.452 91 V N 2.729 122.658 119.914 0.026 0.000 3.539 91 V HA 0.567 4.689 4.120 0.003 0.000 0.262 91 V C 0.365 176.450 176.094 -0.015 0.000 1.381 91 V CA 1.180 63.489 62.300 0.015 0.000 1.060 91 V CB 1.067 32.902 31.823 0.019 0.000 0.842 91 V HN 0.888 nan 8.190 nan 0.000 0.445 92 G N 0.631 109.419 108.800 -0.020 0.000 2.579 92 G HA2 0.579 4.541 3.960 0.003 0.000 0.292 92 G HA3 0.579 4.541 3.960 0.003 0.000 0.292 92 G C -1.579 173.312 174.900 -0.015 0.000 1.484 92 G CA -0.294 44.792 45.100 -0.022 0.000 0.813 92 G HN 0.656 nan 8.290 nan 0.000 0.515 93 K N -0.363 120.033 120.400 -0.007 0.000 2.587 93 K HA 0.683 5.005 4.320 0.003 0.000 0.276 93 K C -2.390 174.212 176.600 0.004 0.000 0.956 93 K CA -0.973 55.313 56.287 -0.000 0.000 0.857 93 K CB 2.688 35.193 32.500 0.008 0.000 1.431 93 K HN 0.490 nan 8.250 nan 0.000 0.420 94 D N 2.287 122.692 120.400 0.009 0.000 2.337 94 D HA 0.322 4.964 4.640 0.003 0.000 0.238 94 D C -2.183 174.131 176.300 0.024 0.000 1.331 94 D CA -1.808 52.199 54.000 0.011 0.000 0.967 94 D CB 1.990 42.792 40.800 0.002 0.000 1.382 94 D HN 0.275 nan 8.370 nan 0.000 0.549 95 P HA -0.195 nan 4.420 nan 0.000 0.217 95 P C 1.511 178.842 177.300 0.052 0.000 1.148 95 P CA 0.718 63.844 63.100 0.042 0.000 0.834 95 P CB 0.280 32.000 31.700 0.033 0.000 0.783 96 R N 0.022 120.547 120.500 0.041 0.000 2.088 96 R HA -0.102 4.240 4.340 0.003 0.000 0.232 96 R C 2.384 178.730 176.300 0.077 0.000 1.136 96 R CA 2.364 58.494 56.100 0.051 0.000 0.926 96 R CB -1.562 28.753 30.300 0.025 0.000 0.837 96 R HN 0.316 nan 8.270 nan 0.000 0.429 97 S N 0.283 116.009 115.700 0.044 0.000 2.522 97 S HA -0.107 4.365 4.470 0.003 0.000 0.227 97 S C 0.422 175.080 174.600 0.098 0.000 0.986 97 S CA 0.930 59.151 58.200 0.034 0.000 0.929 97 S CB -0.049 63.134 63.200 -0.027 0.000 0.769 97 S HN 0.416 nan 8.310 nan 0.000 0.529 98 D N -0.037 120.422 120.400 0.099 0.000 2.800 98 D HA -0.150 4.492 4.640 0.003 0.000 0.232 98 D C -0.763 175.595 176.300 0.097 0.000 1.137 98 D CA 0.603 54.678 54.000 0.126 0.000 0.718 98 D CB -1.692 39.223 40.800 0.192 0.000 1.084 98 D HN 0.525 nan 8.370 nan 0.000 0.432 99 I N 0.095 120.695 120.570 0.050 0.000 2.474 99 I HA 0.737 4.909 4.170 0.003 0.000 0.294 99 I C 0.537 176.656 176.117 0.004 0.000 1.005 99 I CA -0.680 60.633 61.300 0.022 0.000 1.113 99 I CB 1.512 39.516 38.000 0.006 0.000 1.289 99 I HN 0.215 nan 8.210 nan 0.000 0.436 100 A N 6.902 129.717 122.820 -0.009 0.000 2.498 100 A HA 0.797 5.119 4.320 0.003 0.000 0.298 100 A C -1.545 176.024 177.584 -0.025 0.000 1.075 100 A CA -0.568 51.460 52.037 -0.015 0.000 0.714 100 A CB 2.279 21.272 19.000 -0.011 0.000 1.299 100 A HN 0.668 nan 8.150 nan 0.000 0.407 101 L N 2.531 123.734 121.223 -0.034 0.000 2.346 101 L HA 0.760 5.102 4.340 0.003 0.000 0.276 101 L C -0.786 176.077 176.870 -0.012 0.000 1.006 101 L CA -0.789 54.022 54.840 -0.048 0.000 0.817 101 L CB 1.501 43.486 42.059 -0.123 0.000 1.272 101 L HN 0.850 nan 8.230 nan 0.000 0.421 102 I N 0.502 121.088 120.570 0.025 0.000 3.174 102 I HA 0.548 4.720 4.170 0.003 0.000 0.313 102 I C -1.379 174.820 176.117 0.137 0.000 1.155 102 I CA -0.828 60.510 61.300 0.063 0.000 0.977 102 I CB 2.441 40.468 38.000 0.045 0.000 1.248 102 I HN 0.576 nan 8.210 nan 0.000 0.453 103 Q N 2.503 122.379 119.800 0.126 0.000 2.292 103 Q HA 0.552 4.894 4.340 0.003 0.000 0.270 103 Q C -1.342 174.677 176.000 0.032 0.000 1.024 103 Q CA -0.807 55.068 55.803 0.121 0.000 0.768 103 Q CB 2.536 31.364 28.738 0.150 0.000 1.250 103 Q HN 0.662 nan 8.270 nan 0.000 0.447 104 I N 3.616 124.166 120.570 -0.034 0.000 2.598 104 I HA -0.051 4.120 4.170 0.003 0.000 0.284 104 I C 0.256 176.352 176.117 -0.034 0.000 1.140 104 I CA 0.073 61.332 61.300 -0.068 0.000 1.420 104 I CB 0.549 38.398 38.000 -0.251 0.000 1.387 104 I HN 0.366 nan 8.210 nan 0.000 0.553 105 Q N 6.656 126.484 119.800 0.047 0.000 2.295 105 Q HA 0.142 4.484 4.340 0.003 0.000 0.259 105 Q C -0.196 175.873 176.000 0.115 0.000 0.976 105 Q CA 0.057 55.899 55.803 0.065 0.000 0.923 105 Q CB 0.612 29.398 28.738 0.081 0.000 1.185 105 Q HN 0.552 nan 8.270 nan 0.000 0.410 106 N N 1.099 119.839 118.700 0.066 0.000 2.806 106 N HA -0.103 4.639 4.740 0.003 0.000 0.248 106 N C -2.472 173.123 175.510 0.141 0.000 1.081 106 N CA 0.187 53.300 53.050 0.104 0.000 0.680 106 N CB -1.181 37.393 38.487 0.145 0.000 0.941 106 N HN 0.442 nan 8.380 nan 0.000 0.554 107 P HA 0.247 nan 4.420 nan 0.000 0.272 107 P C -0.161 177.135 177.300 -0.006 0.000 1.223 107 P CA 0.307 63.308 63.100 -0.165 0.000 0.784 107 P CB 1.031 32.593 31.700 -0.229 0.000 0.923 108 K N 1.835 122.252 120.400 0.029 0.000 2.535 108 K HA 0.233 4.555 4.320 0.003 0.000 0.251 108 K C -0.666 175.967 176.600 0.055 0.000 0.942 108 K CA -0.524 55.812 56.287 0.082 0.000 0.798 108 K CB 0.575 33.175 32.500 0.167 0.000 1.267 108 K HN 0.356 nan 8.250 nan 0.000 0.434 109 N N 2.828 121.539 118.700 0.019 0.000 2.650 109 N HA -0.225 4.517 4.740 0.003 0.000 0.272 109 N C -1.188 174.319 175.510 -0.006 0.000 1.058 109 N CA 0.768 53.825 53.050 0.011 0.000 0.765 109 N CB -0.765 37.743 38.487 0.034 0.000 0.902 109 N HN 0.345 nan 8.380 nan 0.000 0.551 110 L N 0.521 121.717 121.223 -0.045 0.000 2.332 110 L HA 0.547 4.889 4.340 0.003 0.000 0.269 110 L C 0.783 177.628 176.870 -0.042 0.000 1.016 110 L CA -0.152 54.648 54.840 -0.067 0.000 0.809 110 L CB 1.800 43.783 42.059 -0.125 0.000 1.280 110 L HN 0.162 nan 8.230 nan 0.000 0.447 111 T N 1.464 115.997 114.554 -0.035 0.000 2.824 111 T HA 0.805 5.157 4.350 0.003 0.000 0.282 111 T C -0.658 174.030 174.700 -0.020 0.000 0.993 111 T CA -0.548 61.540 62.100 -0.021 0.000 0.967 111 T CB 1.601 70.464 68.868 -0.009 0.000 0.960 111 T HN 0.684 nan 8.240 nan 0.000 0.441 112 A N 3.103 125.914 122.820 -0.015 0.000 2.325 112 A HA 0.814 5.136 4.320 0.003 0.000 0.333 112 A C -0.136 177.448 177.584 -0.001 0.000 1.155 112 A CA -0.781 51.252 52.037 -0.007 0.000 0.814 112 A CB 0.549 19.547 19.000 -0.004 0.000 1.206 112 A HN 0.942 nan 8.150 nan 0.000 0.482 113 I N 0.879 121.451 120.570 0.003 0.000 2.823 113 I HA 0.233 4.405 4.170 0.003 0.000 0.290 113 I C 0.592 176.712 176.117 0.006 0.000 1.091 113 I CA -0.336 60.967 61.300 0.005 0.000 1.365 113 I CB 0.722 38.727 38.000 0.008 0.000 1.427 113 I HN 0.704 nan 8.210 nan 0.000 0.583 114 K N 7.085 127.488 120.400 0.006 0.000 2.172 114 K HA 0.365 4.687 4.320 0.003 0.000 0.276 114 K C -1.034 175.570 176.600 0.006 0.000 1.013 114 K CA -0.562 55.728 56.287 0.005 0.000 0.913 114 K CB 1.034 33.537 32.500 0.005 0.000 1.055 114 K HN 0.622 nan 8.250 nan 0.000 0.461 115 M N 3.337 122.939 119.600 0.004 0.000 2.188 115 M HA 0.264 4.746 4.480 0.003 0.000 0.357 115 M C -0.143 176.159 176.300 0.002 0.000 1.204 115 M CA -0.440 54.862 55.300 0.003 0.000 1.095 115 M CB 1.712 34.312 32.600 -0.000 0.000 1.604 115 M HN 0.776 nan 8.290 nan 0.000 0.464 116 A N 1.836 124.658 122.820 0.003 0.000 2.242 116 A HA 0.345 4.667 4.320 0.003 0.000 0.304 116 A C -0.572 177.011 177.584 -0.001 0.000 1.100 116 A CA -0.578 51.461 52.037 0.003 0.000 0.860 116 A CB 0.501 19.504 19.000 0.006 0.000 1.168 116 A HN 0.713 nan 8.150 nan 0.000 0.503 117 D N 0.242 120.641 120.400 -0.002 0.000 2.393 117 D HA 0.293 4.935 4.640 0.003 0.000 0.232 117 D C 1.034 177.330 176.300 -0.007 0.000 1.192 117 D CA 0.300 54.297 54.000 -0.005 0.000 0.882 117 D CB 0.386 41.183 40.800 -0.005 0.000 1.038 117 D HN 0.273 nan 8.370 nan 0.000 0.499 118 S N 2.752 118.446 115.700 -0.009 0.000 2.400 118 S HA -0.208 4.264 4.470 0.003 0.000 0.234 118 S C 1.200 175.792 174.600 -0.013 0.000 1.049 118 S CA 1.129 59.322 58.200 -0.011 0.000 1.039 118 S CB -0.051 63.139 63.200 -0.017 0.000 0.856 118 S HN 0.601 nan 8.310 nan 0.000 0.465 119 D N 1.346 121.738 120.400 -0.013 0.000 2.311 119 D HA -0.014 4.628 4.640 0.003 0.000 0.212 119 D C 1.528 177.821 176.300 -0.012 0.000 0.972 119 D CA 0.951 54.943 54.000 -0.013 0.000 0.887 119 D CB -0.211 40.582 40.800 -0.012 0.000 0.915 119 D HN 0.477 nan 8.370 nan 0.000 0.497 120 A N 0.073 122.887 122.820 -0.010 0.000 2.337 120 A HA 0.175 4.497 4.320 0.003 0.000 0.227 120 A C 0.917 178.494 177.584 -0.013 0.000 1.259 120 A CA -0.240 51.791 52.037 -0.010 0.000 0.870 120 A CB -0.151 18.845 19.000 -0.007 0.000 0.927 120 A HN 0.111 nan 8.150 nan 0.000 0.497 121 L N 0.639 121.854 121.223 -0.014 0.000 2.417 121 L HA 0.341 4.683 4.340 0.003 0.000 0.268 121 L C 0.461 177.316 176.870 -0.026 0.000 1.158 121 L CA 0.031 54.859 54.840 -0.019 0.000 0.819 121 L CB 0.626 42.675 42.059 -0.018 0.000 1.112 121 L HN 0.344 nan 8.230 nan 0.000 0.458 122 R N 1.362 121.840 120.500 -0.036 0.000 2.725 122 R HA 0.280 4.622 4.340 0.003 0.000 0.277 122 R C 0.631 176.894 176.300 -0.061 0.000 0.987 122 R CA -0.849 55.225 56.100 -0.044 0.000 0.901 122 R CB 2.065 32.338 30.300 -0.044 0.000 1.207 122 R HN 0.314 nan 8.270 nan 0.000 0.463 123 V N 1.214 121.091 119.914 -0.061 0.000 2.282 123 V HA -0.229 3.893 4.120 0.003 0.000 0.249 123 V C 1.962 177.992 176.094 -0.107 0.000 1.057 123 V CA 2.594 64.850 62.300 -0.073 0.000 1.032 123 V CB -0.482 31.305 31.823 -0.060 0.000 0.645 123 V HN 1.085 nan 8.190 nan 0.000 0.447 124 G N -0.685 108.040 108.800 -0.126 0.000 2.776 124 G HA2 -0.075 3.887 3.960 0.003 0.000 0.209 124 G HA3 -0.075 3.887 3.960 0.003 0.000 0.209 124 G C 0.237 174.944 174.900 -0.322 0.000 1.145 124 G CA -0.084 44.897 45.100 -0.199 0.000 0.791 124 G HN 0.456 nan 8.290 nan 0.000 0.530 125 D N -0.056 120.210 120.400 -0.224 0.000 2.443 125 D HA 0.115 4.757 4.640 0.003 0.000 0.239 125 D C -0.032 176.127 176.300 -0.236 0.000 1.136 125 D CA 0.146 54.014 54.000 -0.219 0.000 0.879 125 D CB 0.564 41.311 40.800 -0.089 0.000 1.195 125 D HN 0.257 nan 8.370 nan 0.000 0.443 126 Y N 0.487 120.786 120.300 -0.003 0.000 2.346 126 Y HA 0.221 4.773 4.550 0.003 0.000 0.330 126 Y C 1.304 177.203 175.900 -0.001 0.000 1.178 126 Y CA 0.252 58.352 58.100 -0.001 0.000 1.331 126 Y CB 1.072 39.533 38.460 0.001 0.000 1.253 126 Y HN 0.078 nan 8.280 nan 0.000 0.529 127 T N 2.846 117.521 114.554 0.202 0.000 2.900 127 T HA 0.519 4.871 4.350 0.003 0.000 0.295 127 T C -1.699 173.054 174.700 0.087 0.000 1.044 127 T CA -0.663 61.501 62.100 0.106 0.000 0.995 127 T CB 1.590 70.496 68.868 0.065 0.000 1.072 127 T HN 0.395 nan 8.240 nan 0.000 0.473 128 V N 2.510 122.459 119.914 0.059 0.000 2.623 128 V HA 0.873 4.995 4.120 0.003 0.000 0.304 128 V C -0.833 175.283 176.094 0.037 0.000 1.054 128 V CA -0.507 61.819 62.300 0.044 0.000 0.882 128 V CB 1.249 33.091 31.823 0.032 0.000 1.002 128 V HN 1.108 nan 8.190 nan 0.000 0.424 129 A N 7.417 130.259 122.820 0.036 0.000 2.325 129 A HA 0.936 5.258 4.320 0.003 0.000 0.333 129 A C -0.760 176.841 177.584 0.029 0.000 1.155 129 A CA -0.661 51.396 52.037 0.034 0.000 0.814 129 A CB 0.976 19.997 19.000 0.035 0.000 1.206 129 A HN 0.880 nan 8.150 nan 0.000 0.482 130 I N 1.445 122.031 120.570 0.027 0.000 2.499 130 I HA 0.669 4.841 4.170 0.003 0.000 0.288 130 I C 0.463 176.592 176.117 0.021 0.000 1.048 130 I CA -0.276 61.038 61.300 0.024 0.000 1.062 130 I CB 2.316 40.330 38.000 0.023 0.000 1.238 130 I HN 0.852 nan 8.210 nan 0.000 0.426 131 G N 3.638 112.447 108.800 0.016 0.000 2.619 131 G HA2 0.255 4.217 3.960 0.003 0.000 0.305 131 G HA3 0.255 4.217 3.960 0.003 0.000 0.305 131 G C -1.806 173.095 174.900 0.000 0.000 1.330 131 G CA -0.708 44.396 45.100 0.007 0.000 0.789 131 G HN 0.630 nan 8.290 nan 0.000 0.487 132 N N 0.595 119.287 118.700 -0.013 0.000 2.918 132 N HA 0.393 5.135 4.740 0.003 0.000 0.270 132 N C -1.545 173.919 175.510 -0.076 0.000 1.536 132 N CA -1.673 51.370 53.050 -0.011 0.000 0.877 132 N CB 1.610 40.105 38.487 0.013 0.000 1.190 132 N HN 0.085 nan 8.380 nan 0.000 0.492 133 P HA -0.186 nan 4.420 nan 0.000 0.216 133 P C -0.182 176.658 177.300 -0.767 0.000 1.167 133 P CA 1.698 64.465 63.100 -0.555 0.000 0.933 133 P CB 0.098 31.412 31.700 -0.643 0.000 0.793 134 F N -3.905 116.067 119.950 0.037 0.000 2.735 134 F HA 0.493 5.022 4.527 0.003 0.000 0.308 134 F C 1.648 177.469 175.800 0.035 0.000 1.112 134 F CA 0.313 58.334 58.000 0.035 0.000 1.235 134 F CB 0.257 39.274 39.000 0.028 0.000 1.027 134 F HN 0.065 nan 8.300 nan 0.000 0.528 135 G N 0.896 109.776 108.800 0.133 0.000 2.383 135 G HA2 -0.347 3.615 3.960 0.003 0.000 0.229 135 G HA3 -0.347 3.615 3.960 0.003 0.000 0.229 135 G C 1.077 176.040 174.900 0.106 0.000 1.089 135 G CA 0.279 45.442 45.100 0.106 0.000 0.640 135 G HN 0.326 nan 8.290 nan 0.000 0.510 136 L N 1.548 122.857 121.223 0.143 0.000 2.661 136 L HA 0.364 4.705 4.340 0.003 0.000 0.236 136 L C 1.661 178.585 176.870 0.089 0.000 1.176 136 L CA 1.090 55.996 54.840 0.110 0.000 0.836 136 L CB -1.282 40.849 42.059 0.120 0.000 0.960 136 L HN 1.457 nan 8.230 nan 0.000 0.455 137 G N -0.479 108.371 108.800 0.083 0.000 2.270 137 G HA2 -0.057 3.905 3.960 0.003 0.000 0.268 137 G HA3 -0.057 3.905 3.960 0.003 0.000 0.268 137 G C -1.338 173.595 174.900 0.056 0.000 1.312 137 G CA -0.856 44.281 45.100 0.063 0.000 1.050 137 G HN -0.025 nan 8.290 nan 0.000 0.474 138 E N 1.454 121.683 120.200 0.048 0.000 2.035 138 E HA 0.507 4.859 4.350 0.003 0.000 0.271 138 E C -0.380 176.246 176.600 0.043 0.000 0.953 138 E CA -0.165 56.259 56.400 0.040 0.000 0.777 138 E CB 1.085 30.805 29.700 0.034 0.000 1.104 138 E HN 0.504 nan 8.360 nan 0.000 0.408 139 T N 1.159 115.740 114.554 0.045 0.000 2.829 139 T HA 0.389 4.741 4.350 0.003 0.000 0.282 139 T C 0.156 174.879 174.700 0.038 0.000 0.990 139 T CA -0.688 61.443 62.100 0.051 0.000 1.028 139 T CB 1.631 70.540 68.868 0.068 0.000 0.951 139 T HN 0.254 nan 8.240 nan 0.000 0.460 140 V N 1.920 121.857 119.914 0.037 0.000 2.628 140 V HA 0.890 5.012 4.120 0.003 0.000 0.306 140 V C -0.463 175.651 176.094 0.034 0.000 1.045 140 V CA -0.189 62.130 62.300 0.031 0.000 0.905 140 V CB 1.982 33.820 31.823 0.025 0.000 0.997 140 V HN 0.925 nan 8.190 nan 0.000 0.436 141 T N 3.731 118.305 114.554 0.033 0.000 2.909 141 T HA 0.712 5.064 4.350 0.003 0.000 0.299 141 T C -0.461 174.259 174.700 0.033 0.000 1.073 141 T CA 0.216 62.337 62.100 0.036 0.000 0.999 141 T CB 1.635 70.528 68.868 0.041 0.000 1.098 141 T HN 1.555 nan 8.240 nan 0.000 0.477 142 S N 2.037 117.756 115.700 0.033 0.000 2.726 142 S HA 1.033 5.505 4.470 0.003 0.000 0.308 142 S C 0.273 174.907 174.600 0.057 0.000 1.115 142 S CA 0.226 58.448 58.200 0.038 0.000 0.965 142 S CB 1.699 64.907 63.200 0.015 0.000 1.145 142 S HN 1.431 nan 8.310 nan 0.000 0.532 143 G N 0.230 109.085 108.800 0.091 0.000 2.512 143 G HA2 0.401 4.363 3.960 0.003 0.000 0.181 143 G HA3 0.401 4.363 3.960 0.003 0.000 0.181 143 G C -1.295 173.715 174.900 0.183 0.000 1.173 143 G CA -0.191 44.980 45.100 0.119 0.000 0.988 143 G HN 1.698 nan 8.290 nan 0.000 0.485 144 I N -2.450 118.177 120.570 0.094 0.000 3.279 144 I HA 0.785 4.957 4.170 0.003 0.000 0.315 144 I C -0.759 175.347 176.117 -0.018 0.000 1.225 144 I CA -1.425 59.892 61.300 0.027 0.000 0.947 144 I CB 1.933 39.897 38.000 -0.060 0.000 1.293 144 I HN 0.379 nan 8.210 nan 0.000 0.468 145 V N 3.002 122.883 119.914 -0.054 0.000 2.397 145 V HA 0.094 4.215 4.120 0.003 0.000 0.262 145 V C 1.078 177.132 176.094 -0.067 0.000 1.047 145 V CA 0.472 62.738 62.300 -0.056 0.000 1.003 145 V CB 0.360 32.147 31.823 -0.059 0.000 1.037 145 V HN 0.892 nan 8.190 nan 0.000 0.480 146 S N 3.497 119.154 115.700 -0.072 0.000 2.406 146 S HA 0.312 4.784 4.470 0.003 0.000 0.224 146 S C 0.700 175.253 174.600 -0.078 0.000 1.030 146 S CA 0.837 58.992 58.200 -0.076 0.000 0.958 146 S CB 0.263 63.411 63.200 -0.086 0.000 0.811 146 S HN 0.958 nan 8.310 nan 0.000 0.489 147 A N 0.597 123.362 122.820 -0.092 0.000 2.513 147 A HA 0.638 4.960 4.320 0.003 0.000 0.296 147 A C -1.446 176.097 177.584 -0.069 0.000 1.052 147 A CA -0.472 51.518 52.037 -0.079 0.000 0.714 147 A CB 0.936 19.874 19.000 -0.102 0.000 1.279 147 A HN 0.131 nan 8.150 nan 0.000 0.397 148 L N 3.476 124.675 121.223 -0.041 0.000 2.956 148 L HA 0.419 4.761 4.340 0.003 0.000 0.232 148 L C 1.601 178.470 176.870 -0.003 0.000 1.291 148 L CA 1.164 55.990 54.840 -0.024 0.000 1.122 148 L CB -0.682 41.364 42.059 -0.023 0.000 1.461 148 L HN 1.352 nan 8.230 nan 0.000 0.470 149 G N 1.573 110.379 108.800 0.011 0.000 2.999 149 G HA2 -0.479 3.483 3.960 0.003 0.000 0.335 149 G HA3 -0.479 3.483 3.960 0.003 0.000 0.335 149 G C 0.977 175.894 174.900 0.030 0.000 1.346 149 G CA 1.084 46.212 45.100 0.046 0.000 1.351 149 G HN 0.595 nan 8.290 nan 0.000 0.902 150 R N -0.101 120.413 120.500 0.023 0.000 3.418 150 R HA -0.124 4.218 4.340 0.003 0.000 0.274 150 R C 0.625 176.936 176.300 0.018 0.000 1.108 150 R CA 1.320 57.427 56.100 0.012 0.000 0.741 150 R CB -1.985 28.317 30.300 0.004 0.000 1.223 150 R HN 1.026 nan 8.270 nan 0.000 0.434 151 E N -0.328 119.911 120.200 0.066 0.000 2.481 151 E HA -0.139 4.213 4.350 0.003 0.000 0.263 151 E C 0.132 176.741 176.600 0.014 0.000 0.992 151 E CA 0.057 56.453 56.400 -0.007 0.000 0.938 151 E CB 0.317 29.954 29.700 -0.106 0.000 0.933 151 E HN 0.280 nan 8.360 nan 0.000 0.453 152 N N 2.768 121.448 118.700 -0.033 0.000 3.063 152 N HA -0.059 4.683 4.740 0.003 0.000 0.327 152 N C -1.100 174.412 175.510 0.003 0.000 1.225 152 N CA -0.022 53.025 53.050 -0.005 0.000 1.184 152 N CB -1.238 37.233 38.487 -0.025 0.000 1.438 152 N HN 0.350 nan 8.380 nan 0.000 0.555 153 F N 0.722 120.691 119.950 0.032 0.000 2.572 153 F HA 0.100 4.629 4.527 0.004 0.000 0.370 153 F C 1.231 177.014 175.800 -0.028 0.000 1.103 153 F CA -0.077 57.953 58.000 0.049 0.000 1.286 153 F CB 0.498 39.589 39.000 0.152 0.000 1.105 153 F HN 0.102 nan 8.300 nan 0.000 0.583 154 I N 3.658 124.329 120.570 0.167 0.000 2.440 154 I HA 0.185 4.357 4.170 0.003 0.000 0.294 154 I C -0.250 175.806 176.117 -0.101 0.000 0.995 154 I CA -0.517 60.796 61.300 0.022 0.000 1.306 154 I CB 1.432 39.442 38.000 0.016 0.000 1.407 154 I HN 0.513 nan 8.210 nan 0.000 0.501 155 Q N 3.447 123.126 119.800 -0.202 0.000 2.316 155 Q HA 0.491 4.833 4.340 0.003 0.000 0.264 155 Q C -0.858 175.024 176.000 -0.197 0.000 0.987 155 Q CA -0.350 55.229 55.803 -0.374 0.000 0.852 155 Q CB 2.280 30.763 28.738 -0.425 0.000 1.287 155 Q HN 0.658 nan 8.270 nan 0.000 0.448 156 T N 0.518 114.975 114.554 -0.163 0.000 2.894 156 T HA 0.179 4.530 4.350 0.003 0.000 0.309 156 T C -0.628 174.048 174.700 -0.039 0.000 1.208 156 T CA -0.681 61.376 62.100 -0.071 0.000 1.016 156 T CB 0.945 69.796 68.868 -0.028 0.000 1.192 156 T HN 0.709 nan 8.240 nan 0.000 0.491 157 D N 1.813 122.205 120.400 -0.013 0.000 2.328 157 D HA 0.229 4.871 4.640 0.003 0.000 0.226 157 D C 0.797 177.113 176.300 0.027 0.000 1.066 157 D CA -0.163 53.842 54.000 0.008 0.000 0.861 157 D CB -0.102 40.706 40.800 0.012 0.000 0.912 157 D HN 0.514 nan 8.370 nan 0.000 0.521 158 A N 0.147 122.985 122.820 0.029 0.000 3.004 158 A HA 0.653 4.975 4.320 0.003 0.000 0.286 158 A C 0.533 178.139 177.584 0.038 0.000 1.632 158 A CA -0.114 51.946 52.037 0.038 0.000 1.339 158 A CB -0.518 18.508 19.000 0.043 0.000 1.136 158 A HN 0.354 nan 8.150 nan 0.000 0.577 159 A N 1.403 124.247 122.820 0.040 0.000 3.934 159 A HA 0.946 5.268 4.320 0.003 0.000 0.163 159 A C -0.775 176.831 177.584 0.036 0.000 1.103 159 A CA -0.313 51.749 52.037 0.041 0.000 1.170 159 A CB 0.421 19.452 19.000 0.051 0.000 1.564 159 A HN 1.053 nan 8.150 nan 0.000 0.705 160 I N -1.235 119.356 120.570 0.035 0.000 2.731 160 I HA 0.250 4.422 4.170 0.003 0.000 0.286 160 I C -0.965 175.191 176.117 0.065 0.000 1.421 160 I CA -0.854 60.474 61.300 0.047 0.000 1.071 160 I CB 0.971 38.967 38.000 -0.007 0.000 1.375 160 I HN 0.415 nan 8.210 nan 0.000 0.425 161 N N 5.800 124.564 118.700 0.107 0.000 2.429 161 N HA 0.191 4.933 4.740 0.003 0.000 0.271 161 N C 0.664 176.271 175.510 0.160 0.000 1.272 161 N CA 0.625 53.741 53.050 0.110 0.000 0.921 161 N CB 0.205 38.751 38.487 0.099 0.000 1.128 161 N HN 0.671 nan 8.380 nan 0.000 0.481 162 R N 0.100 120.666 120.500 0.109 0.000 3.840 162 R HA -0.135 4.207 4.340 0.003 0.000 0.464 162 R C 0.590 176.956 176.300 0.109 0.000 0.986 162 R CA 1.110 57.285 56.100 0.125 0.000 1.305 162 R CB -2.079 28.325 30.300 0.174 0.000 1.950 162 R HN 0.604 nan 8.270 nan 0.000 0.526 163 G N 0.388 109.176 108.800 -0.021 0.000 2.502 163 G HA2 0.434 4.396 3.960 0.003 0.000 0.305 163 G HA3 0.434 4.396 3.960 0.003 0.000 0.305 163 G C -0.204 174.578 174.900 -0.197 0.000 1.190 163 G CA -0.592 44.317 45.100 -0.318 0.000 0.933 163 G HN 0.034 nan 8.290 nan 0.000 0.503 164 N N 0.305 118.870 118.700 -0.224 0.000 2.497 164 N HA 0.336 5.078 4.740 0.003 0.000 0.271 164 N C 0.755 176.234 175.510 -0.052 0.000 1.142 164 N CA 0.193 53.185 53.050 -0.096 0.000 0.965 164 N CB 1.198 39.663 38.487 -0.037 0.000 1.077 164 N HN 0.732 nan 8.380 nan 0.000 0.462 165 S N 1.068 116.762 115.700 -0.009 0.000 2.973 165 S HA 0.166 4.638 4.470 0.003 0.000 0.357 165 S C 1.412 176.072 174.600 0.100 0.000 1.159 165 S CA 0.128 58.355 58.200 0.046 0.000 1.423 165 S CB -0.670 62.557 63.200 0.045 0.000 1.115 165 S HN 0.598 nan 8.310 nan 0.000 0.563 166 G N 2.406 111.233 108.800 0.044 0.000 2.355 166 G HA2 0.428 4.390 3.960 0.003 0.000 0.175 166 G HA3 0.428 4.390 3.960 0.003 0.000 0.175 166 G C 1.050 175.983 174.900 0.055 0.000 1.624 166 G CA 0.823 45.944 45.100 0.035 0.000 1.021 166 G HN 1.179 nan 8.290 nan 0.000 0.465 167 G N -0.913 107.912 108.800 0.041 0.000 2.509 167 G HA2 0.509 4.471 3.960 0.003 0.000 0.168 167 G HA3 0.509 4.471 3.960 0.003 0.000 0.168 167 G C 0.391 175.316 174.900 0.042 0.000 1.415 167 G CA 0.832 45.957 45.100 0.041 0.000 0.686 167 G HN 1.119 nan 8.290 nan 0.000 0.677 168 A N 0.482 123.321 122.820 0.032 0.000 2.363 168 A HA 0.682 5.004 4.320 0.003 0.000 0.270 168 A C -0.624 176.981 177.584 0.034 0.000 1.121 168 A CA -0.112 51.944 52.037 0.031 0.000 0.800 168 A CB 0.504 19.518 19.000 0.024 0.000 1.052 168 A HN 0.452 nan 8.150 nan 0.000 0.493 169 L N 4.041 125.285 121.223 0.035 0.000 2.349 169 L HA 0.594 4.936 4.340 0.003 0.000 0.278 169 L C -1.237 175.651 176.870 0.030 0.000 0.996 169 L CA -0.446 54.416 54.840 0.036 0.000 0.825 169 L CB 1.526 43.609 42.059 0.040 0.000 1.243 169 L HN 0.516 nan 8.230 nan 0.000 0.412 170 V N 4.246 124.179 119.914 0.031 0.000 2.823 170 V HA 0.393 4.515 4.120 0.003 0.000 0.312 170 V C -0.257 175.858 176.094 0.036 0.000 1.072 170 V CA -0.798 61.520 62.300 0.029 0.000 0.937 170 V CB 2.546 34.384 31.823 0.025 0.000 1.013 170 V HN 0.945 nan 8.190 nan 0.000 0.430 171 N N 3.373 122.093 118.700 0.035 0.000 2.418 171 N HA 0.218 4.960 4.740 0.003 0.000 0.283 171 N C 0.462 176.001 175.510 0.048 0.000 1.267 171 N CA -0.556 52.523 53.050 0.047 0.000 0.975 171 N CB 0.293 38.804 38.487 0.040 0.000 1.167 171 N HN 0.319 nan 8.380 nan 0.000 0.581 172 L N -0.721 120.540 121.223 0.063 0.000 2.549 172 L HA 0.068 4.410 4.340 0.003 0.000 0.229 172 L C 0.867 177.755 176.870 0.030 0.000 1.158 172 L CA 1.098 55.967 54.840 0.048 0.000 0.842 172 L CB -1.382 40.718 42.059 0.069 0.000 0.952 172 L HN 0.559 nan 8.230 nan 0.000 0.452 173 N N -0.588 118.129 118.700 0.029 0.000 2.236 173 N HA 0.148 4.890 4.740 0.003 0.000 0.196 173 N C 1.324 176.843 175.510 0.016 0.000 1.114 173 N CA 0.791 53.853 53.050 0.020 0.000 0.859 173 N CB 0.594 39.093 38.487 0.019 0.000 0.982 173 N HN 0.252 nan 8.380 nan 0.000 0.493 174 G N 0.711 109.522 108.800 0.018 0.000 2.143 174 G HA2 -0.262 3.699 3.960 0.003 0.000 0.249 174 G HA3 -0.262 3.699 3.960 0.003 0.000 0.249 174 G C -0.245 174.664 174.900 0.015 0.000 0.981 174 G CA -0.009 45.100 45.100 0.015 0.000 0.665 174 G HN 0.421 nan 8.290 nan 0.000 0.528 175 E N -0.542 119.667 120.200 0.016 0.000 2.231 175 E HA 0.552 4.904 4.350 0.003 0.000 0.277 175 E C 0.050 176.658 176.600 0.014 0.000 0.999 175 E CA -1.081 55.327 56.400 0.013 0.000 0.827 175 E CB 1.901 31.608 29.700 0.012 0.000 1.101 175 E HN 0.183 nan 8.360 nan 0.000 0.393 176 L N 4.301 125.531 121.223 0.012 0.000 2.418 176 L HA 0.071 4.413 4.340 0.003 0.000 0.274 176 L C 0.478 177.354 176.870 0.011 0.000 1.135 176 L CA 0.660 55.508 54.840 0.013 0.000 0.870 176 L CB 0.193 42.258 42.059 0.010 0.000 1.154 176 L HN 0.672 nan 8.230 nan 0.000 0.462 177 I N 1.451 122.029 120.570 0.014 0.000 4.187 177 I HA 0.614 4.786 4.170 0.003 0.000 0.326 177 I C 0.608 176.732 176.117 0.012 0.000 1.302 177 I CA 0.227 61.534 61.300 0.011 0.000 1.196 177 I CB 0.362 38.370 38.000 0.013 0.000 1.095 177 I HN 0.624 nan 8.210 nan 0.000 0.411 178 G N 1.456 110.268 108.800 0.019 0.000 2.519 178 G HA2 0.533 4.495 3.960 0.003 0.000 0.292 178 G HA3 0.533 4.495 3.960 0.003 0.000 0.292 178 G C -2.143 172.779 174.900 0.037 0.000 1.507 178 G CA -0.467 44.648 45.100 0.026 0.000 0.806 178 G HN -0.023 nan 8.290 nan 0.000 0.523 179 I N 1.039 121.637 120.570 0.047 0.000 2.362 179 I HA 0.303 4.475 4.170 0.003 0.000 0.289 179 I C 0.140 176.315 176.117 0.096 0.000 0.994 179 I CA -1.033 60.301 61.300 0.057 0.000 1.158 179 I CB 1.393 39.419 38.000 0.044 0.000 1.315 179 I HN 0.448 nan 8.210 nan 0.000 0.451 180 N N 3.342 122.101 118.700 0.099 0.000 2.492 180 N HA 0.315 5.057 4.740 0.003 0.000 0.262 180 N C -0.010 175.600 175.510 0.166 0.000 1.202 180 N CA 0.227 53.357 53.050 0.134 0.000 0.926 180 N CB 0.656 39.205 38.487 0.103 0.000 1.078 180 N HN 0.628 nan 8.380 nan 0.000 0.454 181 T N -0.155 114.525 114.554 0.210 0.000 2.858 181 T HA 0.763 5.115 4.350 0.003 0.000 0.285 181 T C -1.549 173.221 174.700 0.116 0.000 1.052 181 T CA -0.799 61.432 62.100 0.217 0.000 1.009 181 T CB 0.970 70.010 68.868 0.286 0.000 1.241 181 T HN 0.426 nan 8.240 nan 0.000 0.542 182 A N 2.149 124.982 122.820 0.023 0.000 2.285 182 A HA 0.593 4.915 4.320 0.003 0.000 0.310 182 A C 0.654 178.123 177.584 -0.191 0.000 1.266 182 A CA -0.786 51.149 52.037 -0.169 0.000 0.832 182 A CB -0.244 18.482 19.000 -0.456 0.000 1.163 182 A HN 0.891 nan 8.150 nan 0.000 0.499 183 I N 0.324 120.720 120.570 -0.290 0.000 3.862 183 I HA 0.381 4.553 4.170 0.003 0.000 0.328 183 I C -0.682 175.265 176.117 -0.284 0.000 1.474 183 I CA 0.319 61.405 61.300 -0.356 0.000 1.215 183 I CB -0.283 37.308 38.000 -0.682 0.000 1.183 183 I HN 0.418 nan 8.210 nan 0.000 0.413 184 L N 2.375 123.464 121.223 -0.222 0.000 2.861 184 L HA 0.526 4.868 4.340 0.003 0.000 0.290 184 L C 0.742 177.524 176.870 -0.148 0.000 1.346 184 L CA -0.473 54.262 54.840 -0.175 0.000 0.779 184 L CB 0.882 42.842 42.059 -0.164 0.000 1.143 184 L HN 0.407 nan 8.230 nan 0.000 0.548 185 A N 0.805 123.548 122.820 -0.128 0.000 2.561 185 A HA 0.370 4.692 4.320 0.003 0.000 0.234 185 A C -1.610 175.929 177.584 -0.075 0.000 1.055 185 A CA -0.044 51.935 52.037 -0.097 0.000 0.756 185 A CB -0.481 18.482 19.000 -0.061 0.000 0.986 185 A HN 0.573 nan 8.150 nan 0.000 0.505 186 P HA -0.110 nan 4.420 nan 0.000 0.014 186 P C -0.211 177.047 177.300 -0.070 0.000 0.569 186 P CA 1.502 64.566 63.100 -0.060 0.000 1.035 186 P CB -0.390 31.282 31.700 -0.047 0.000 1.909 187 D N -1.090 119.251 120.400 -0.098 0.000 3.084 187 D HA 0.269 4.911 4.640 0.003 0.000 0.294 187 D C 0.865 177.083 176.300 -0.137 0.000 1.165 187 D CA 1.619 55.561 54.000 -0.097 0.000 1.008 187 D CB 0.753 41.501 40.800 -0.087 0.000 1.266 187 D HN 0.298 nan 8.370 nan 0.000 0.449 188 G N -0.012 108.641 108.800 -0.246 0.000 2.767 188 G HA2 0.377 4.339 3.960 0.003 0.000 0.686 188 G HA3 0.377 4.339 3.960 0.003 0.000 0.686 188 G C 0.239 175.041 174.900 -0.164 0.000 1.213 188 G CA -0.315 44.593 45.100 -0.321 0.000 0.803 188 G HN 0.948 nan 8.290 nan 0.000 0.603 189 G N 1.397 110.113 108.800 -0.140 0.000 2.592 189 G HA2 0.456 4.418 3.960 0.003 0.000 0.685 189 G HA3 0.456 4.418 3.960 0.003 0.000 0.685 189 G C -0.415 174.431 174.900 -0.091 0.000 1.278 189 G CA 0.260 45.307 45.100 -0.087 0.000 0.822 189 G HN 2.111 nan 8.290 nan 0.000 0.652 190 N N 0.617 119.285 118.700 -0.054 0.000 2.485 190 N HA 0.482 5.224 4.740 0.003 0.000 0.280 190 N C 1.325 176.810 175.510 -0.042 0.000 1.205 190 N CA -0.580 52.443 53.050 -0.046 0.000 0.959 190 N CB 2.386 40.881 38.487 0.012 0.000 1.206 190 N HN 0.738 nan 8.380 nan 0.000 0.545 191 I N -1.843 118.699 120.570 -0.048 0.000 3.226 191 I HA 0.116 4.288 4.170 0.003 0.000 0.277 191 I C 0.796 176.927 176.117 0.024 0.000 1.243 191 I CA 0.992 62.270 61.300 -0.036 0.000 1.459 191 I CB -0.206 37.742 38.000 -0.085 0.000 1.093 191 I HN 0.890 nan 8.210 nan 0.000 0.453 192 G N 1.317 110.150 108.800 0.056 0.000 3.110 192 G HA2 -0.024 3.938 3.960 0.003 0.000 0.205 192 G HA3 -0.024 3.938 3.960 0.003 0.000 0.205 192 G C -0.029 174.917 174.900 0.077 0.000 1.019 192 G CA 0.053 45.189 45.100 0.059 0.000 0.826 192 G HN 0.304 nan 8.290 nan 0.000 0.481 193 I N 0.647 121.294 120.570 0.128 0.000 3.264 193 I HA 0.722 4.894 4.170 0.003 0.000 0.315 193 I C -0.006 176.223 176.117 0.187 0.000 1.154 193 I CA -0.880 60.486 61.300 0.109 0.000 0.962 193 I CB 2.131 40.164 38.000 0.054 0.000 1.265 193 I HN 0.162 nan 8.210 nan 0.000 0.463 194 G N 2.267 111.119 108.800 0.087 0.000 2.356 194 G HA2 0.591 4.553 3.960 0.003 0.000 0.322 194 G HA3 0.591 4.553 3.960 0.003 0.000 0.322 194 G C -1.638 173.282 174.900 0.032 0.000 1.125 194 G CA -0.202 44.983 45.100 0.143 0.000 0.885 194 G HN 0.256 nan 8.290 nan 0.000 0.467 195 F N 1.275 121.224 119.950 -0.002 0.000 2.402 195 F HA 0.657 5.186 4.527 0.004 0.000 0.355 195 F C 0.561 176.460 175.800 0.164 0.000 1.123 195 F CA -0.903 57.114 58.000 0.030 0.000 1.021 195 F CB 2.130 41.030 39.000 -0.165 0.000 1.160 195 F HN 0.623 nan 8.300 nan 0.000 0.451 196 A N 4.160 127.169 122.820 0.315 0.000 2.374 196 A HA 0.808 5.130 4.320 0.003 0.000 0.317 196 A C -0.685 177.049 177.584 0.251 0.000 1.094 196 A CA -0.731 51.466 52.037 0.265 0.000 0.765 196 A CB 0.993 20.072 19.000 0.132 0.000 1.268 196 A HN 0.543 nan 8.150 nan 0.000 0.438 197 I N 2.757 123.410 120.570 0.138 0.000 2.529 197 I HA 0.239 4.411 4.170 0.003 0.000 0.284 197 I C -2.008 174.096 176.117 -0.022 0.000 1.082 197 I CA -1.838 59.437 61.300 -0.041 0.000 1.406 197 I CB 0.675 38.637 38.000 -0.062 0.000 1.405 197 I HN 0.406 nan 8.210 nan 0.000 0.548 198 P HA 0.068 nan 4.420 nan 0.000 0.271 198 P C 0.817 178.100 177.300 -0.028 0.000 1.218 198 P CA -0.183 62.899 63.100 -0.031 0.000 0.780 198 P CB 0.693 32.369 31.700 -0.040 0.000 0.901 199 S N 2.440 118.132 115.700 -0.014 0.000 2.380 199 S HA -0.287 4.185 4.470 0.003 0.000 0.229 199 S C 1.487 176.075 174.600 -0.020 0.000 1.043 199 S CA 1.816 60.009 58.200 -0.012 0.000 1.038 199 S CB -1.538 61.659 63.200 -0.005 0.000 0.872 199 S HN 0.512 nan 8.310 nan 0.000 0.456 200 N N 0.645 119.332 118.700 -0.023 0.000 2.166 200 N HA -0.073 4.669 4.740 0.003 0.000 0.186 200 N C 1.795 177.285 175.510 -0.033 0.000 1.019 200 N CA 1.517 54.552 53.050 -0.025 0.000 0.856 200 N CB -0.246 38.227 38.487 -0.023 0.000 0.993 200 N HN 0.400 nan 8.380 nan 0.000 0.426 201 M N 0.907 120.480 119.600 -0.045 0.000 2.200 201 M HA -0.028 4.454 4.480 0.003 0.000 0.265 201 M C 1.667 177.937 176.300 -0.050 0.000 1.066 201 M CA 1.184 56.450 55.300 -0.057 0.000 1.127 201 M CB -0.085 32.462 32.600 -0.089 0.000 1.379 201 M HN -0.125 nan 8.290 nan 0.000 0.420 202 V N 0.549 120.437 119.914 -0.043 0.000 2.343 202 V HA -0.296 3.826 4.120 0.003 0.000 0.247 202 V C 2.439 178.511 176.094 -0.036 0.000 1.051 202 V CA 2.233 64.512 62.300 -0.035 0.000 1.036 202 V CB -1.212 30.597 31.823 -0.023 0.000 0.654 202 V HN 0.578 nan 8.190 nan 0.000 0.451 203 K N 0.777 121.158 120.400 -0.032 0.000 2.032 203 K HA -0.292 4.030 4.320 0.003 0.000 0.209 203 K C 2.077 178.654 176.600 -0.037 0.000 1.048 203 K CA 2.333 58.600 56.287 -0.032 0.000 0.927 203 K CB -0.314 32.171 32.500 -0.024 0.000 0.712 203 K HN 0.515 nan 8.250 nan 0.000 0.441 204 N N 0.300 118.981 118.700 -0.032 0.000 2.084 204 N HA -0.148 4.594 4.740 0.003 0.000 0.190 204 N C 1.883 177.379 175.510 -0.023 0.000 1.030 204 N CA 1.392 54.427 53.050 -0.025 0.000 0.849 204 N CB -0.087 38.388 38.487 -0.021 0.000 1.012 204 N HN 0.172 nan 8.380 nan 0.000 0.423 205 L N -0.806 120.399 121.223 -0.030 0.000 2.093 205 L HA -0.096 4.246 4.340 0.003 0.000 0.208 205 L C 2.430 179.276 176.870 -0.039 0.000 1.085 205 L CA 1.096 55.921 54.840 -0.026 0.000 0.755 205 L CB -0.692 41.347 42.059 -0.033 0.000 0.904 205 L HN 0.277 nan 8.230 nan 0.000 0.435 206 T N -1.174 113.344 114.554 -0.059 0.000 2.777 206 T HA -0.143 4.209 4.350 0.003 0.000 0.266 206 T C 2.114 176.735 174.700 -0.131 0.000 1.040 206 T CA 1.691 63.733 62.100 -0.096 0.000 1.141 206 T CB 0.019 68.831 68.868 -0.093 0.000 0.868 206 T HN 0.302 nan 8.240 nan 0.000 0.444 207 S N 1.221 116.857 115.700 -0.107 0.000 2.382 207 S HA -0.119 4.353 4.470 0.003 0.000 0.228 207 S C 2.111 176.624 174.600 -0.145 0.000 1.027 207 S CA 1.030 59.151 58.200 -0.131 0.000 0.991 207 S CB -0.318 62.825 63.200 -0.095 0.000 0.823 207 S HN 0.572 nan 8.310 nan 0.000 0.469 208 Q N 0.670 120.435 119.800 -0.059 0.000 2.061 208 Q HA -0.086 4.256 4.340 0.003 0.000 0.204 208 Q C 2.300 178.303 176.000 0.005 0.000 0.984 208 Q CA 1.441 57.267 55.803 0.038 0.000 0.846 208 Q CB -0.358 28.471 28.738 0.152 0.000 0.902 208 Q HN 0.593 nan 8.270 nan 0.000 0.421 209 M N -0.271 119.306 119.600 -0.038 0.000 2.108 209 M HA -0.180 4.301 4.480 0.003 0.000 0.261 209 M C 2.249 178.487 176.300 -0.103 0.000 1.066 209 M CA 1.173 56.442 55.300 -0.051 0.000 1.107 209 M CB -0.599 31.953 32.600 -0.081 0.000 1.356 209 M HN 0.060 nan 8.290 nan 0.000 0.406 210 V N 1.141 120.941 119.914 -0.189 0.000 2.216 210 V HA -0.249 3.873 4.120 0.003 0.000 0.243 210 V C 1.755 177.745 176.094 -0.173 0.000 1.044 210 V CA 2.116 64.289 62.300 -0.213 0.000 0.995 210 V CB -0.722 30.937 31.823 -0.275 0.000 0.633 210 V HN 0.508 nan 8.190 nan 0.000 0.446 211 E N -1.867 118.160 120.200 -0.289 0.000 2.485 211 E HA -0.030 4.322 4.350 0.003 0.000 0.194 211 E C 0.703 176.944 176.600 -0.598 0.000 1.098 211 E CA 0.627 56.758 56.400 -0.448 0.000 0.878 211 E CB -0.017 29.309 29.700 -0.622 0.000 0.939 211 E HN 0.833 nan 8.360 nan 0.000 0.503 212 Y N -2.521 117.765 120.300 -0.024 0.000 2.463 212 Y HA 0.229 4.781 4.550 0.003 0.000 0.288 212 Y C 1.650 177.539 175.900 -0.018 0.000 1.041 212 Y CA -0.289 57.800 58.100 -0.019 0.000 1.054 212 Y CB 1.458 39.905 38.460 -0.022 0.000 1.380 212 Y HN 0.130 nan 8.280 nan 0.000 0.581 213 G N 1.003 109.867 108.800 0.106 0.000 2.284 213 G HA2 -0.191 3.771 3.960 0.003 0.000 0.216 213 G HA3 -0.191 3.771 3.960 0.003 0.000 0.216 213 G C 0.029 174.959 174.900 0.049 0.000 1.009 213 G CA 0.242 45.377 45.100 0.059 0.000 0.625 213 G HN 0.421 nan 8.290 nan 0.000 0.501 214 Q N -0.862 118.989 119.800 0.084 0.000 2.738 214 Q HA 0.622 4.963 4.340 0.003 0.000 0.301 214 Q C -0.541 175.507 176.000 0.081 0.000 0.901 214 Q CA -0.558 55.277 55.803 0.053 0.000 0.756 214 Q CB 1.778 30.532 28.738 0.026 0.000 1.463 214 Q HN 1.181 nan 8.270 nan 0.000 0.432 215 V N -0.545 119.393 119.914 0.041 0.000 2.498 215 V HA 0.464 4.586 4.120 0.003 0.000 0.279 215 V C -0.178 175.914 176.094 -0.003 0.000 1.048 215 V CA -0.793 61.529 62.300 0.038 0.000 0.967 215 V CB 0.826 32.658 31.823 0.015 0.000 0.988 215 V HN 0.674 nan 8.190 nan 0.000 0.473 216 K N 4.821 125.205 120.400 -0.028 0.000 2.081 216 K HA 0.190 4.511 4.320 0.003 0.000 0.230 216 K C 0.375 176.940 176.600 -0.057 0.000 1.199 216 K CA 0.337 56.572 56.287 -0.087 0.000 1.130 216 K CB -0.446 31.959 32.500 -0.158 0.000 1.386 216 K HN 0.915 nan 8.250 nan 0.000 0.280 217 R N 0.298 120.772 120.500 -0.044 0.000 2.409 217 R HA 0.551 4.893 4.340 0.003 0.000 0.313 217 R C -0.044 176.233 176.300 -0.039 0.000 0.953 217 R CA -0.897 55.180 56.100 -0.038 0.000 0.849 217 R CB 1.246 31.529 30.300 -0.029 0.000 1.171 217 R HN 0.301 nan 8.270 nan 0.000 0.458 218 G N 2.602 111.377 108.800 -0.041 0.000 2.415 218 G HA2 0.260 4.222 3.960 0.003 0.000 0.269 218 G HA3 0.260 4.222 3.960 0.003 0.000 0.269 218 G C -0.573 174.307 174.900 -0.034 0.000 1.209 218 G CA -0.664 44.413 45.100 -0.038 0.000 0.835 218 G HN 0.791 nan 8.290 nan 0.000 0.534 219 E N 1.219 121.403 120.200 -0.028 0.000 2.207 219 E HA 0.373 4.725 4.350 0.003 0.000 0.270 219 E C -0.078 176.510 176.600 -0.021 0.000 0.927 219 E CA -0.998 55.387 56.400 -0.024 0.000 0.799 219 E CB 1.847 31.539 29.700 -0.014 0.000 1.172 219 E HN 0.259 nan 8.360 nan 0.000 0.404 220 L N 2.607 123.818 121.223 -0.021 0.000 2.591 220 L HA 0.257 4.599 4.340 0.003 0.000 0.228 220 L C 1.367 178.237 176.870 0.000 0.000 1.133 220 L CA 1.507 56.339 54.840 -0.014 0.000 0.880 220 L CB -0.525 41.523 42.059 -0.019 0.000 1.033 220 L HN 1.065 nan 8.230 nan 0.000 0.450 221 G N 0.402 109.205 108.800 0.005 0.000 2.212 221 G HA2 -0.348 3.614 3.960 0.003 0.000 0.267 221 G HA3 -0.348 3.614 3.960 0.003 0.000 0.267 221 G C 0.461 175.375 174.900 0.024 0.000 1.002 221 G CA 0.927 46.035 45.100 0.012 0.000 0.729 221 G HN 0.604 nan 8.290 nan 0.000 0.517 222 I N -2.454 118.145 120.570 0.048 0.000 2.934 222 I HA 0.887 5.059 4.170 0.003 0.000 0.315 222 I C 0.293 176.477 176.117 0.111 0.000 0.997 222 I CA -1.429 59.909 61.300 0.062 0.000 1.184 222 I CB 1.120 39.176 38.000 0.094 0.000 1.400 222 I HN 0.025 nan 8.210 nan 0.000 0.549 223 M N 2.616 122.253 119.600 0.062 0.000 2.433 223 M HA 0.735 5.217 4.480 0.003 0.000 0.290 223 M C -0.280 175.924 176.300 -0.159 0.000 1.173 223 M CA -0.396 54.924 55.300 0.033 0.000 0.905 223 M CB 2.083 34.672 32.600 -0.019 0.000 1.692 223 M HN 1.105 nan 8.290 nan 0.000 0.462 224 G N 1.027 109.539 108.800 -0.479 0.000 2.335 224 G HA2 0.649 4.611 3.960 0.003 0.000 0.291 224 G HA3 0.649 4.611 3.960 0.003 0.000 0.291 224 G C -1.081 173.094 174.900 -1.209 0.000 1.261 224 G CA 0.211 44.910 45.100 -0.668 0.000 0.871 224 G HN 0.826 nan 8.290 nan 0.000 0.491 225 T N -3.082 111.011 114.554 -0.768 0.000 2.611 225 T HA 0.681 5.033 4.350 0.003 0.000 0.269 225 T C -0.808 173.843 174.700 -0.081 0.000 1.032 225 T CA -0.541 61.223 62.100 -0.560 0.000 1.178 225 T CB 1.360 70.066 68.868 -0.271 0.000 1.651 225 T HN 0.532 nan 8.240 nan 0.000 0.456 226 E N 0.346 120.562 120.200 0.026 0.000 2.405 226 E HA 0.407 4.759 4.350 0.003 0.000 0.253 226 E C 0.604 177.258 176.600 0.090 0.000 1.257 226 E CA -0.516 55.938 56.400 0.091 0.000 0.960 226 E CB 0.348 30.086 29.700 0.063 0.000 1.077 226 E HN 0.552 nan 8.360 nan 0.000 0.512 227 L N 1.574 122.815 121.223 0.030 0.000 2.653 227 L HA 0.104 4.446 4.340 0.003 0.000 0.232 227 L C 1.141 177.967 176.870 -0.073 0.000 1.169 227 L CA 0.040 54.840 54.840 -0.067 0.000 0.951 227 L CB -0.175 41.839 42.059 -0.075 0.000 1.181 227 L HN 0.184 nan 8.230 nan 0.000 0.460 228 N N -0.819 117.865 118.700 -0.027 0.000 2.407 228 N HA 0.013 4.755 4.740 0.003 0.000 0.182 228 N C 0.855 176.353 175.510 -0.019 0.000 1.079 228 N CA 0.268 53.302 53.050 -0.027 0.000 0.882 228 N CB 0.310 38.790 38.487 -0.011 0.000 1.106 228 N HN 0.255 nan 8.380 nan 0.000 0.461 229 S N 1.431 117.135 115.700 0.007 0.000 2.542 229 S HA -0.073 4.399 4.470 0.003 0.000 0.287 229 S C 1.156 175.766 174.600 0.016 0.000 1.315 229 S CA 0.052 58.267 58.200 0.025 0.000 1.037 229 S CB 0.648 63.895 63.200 0.078 0.000 0.822 229 S HN 0.222 nan 8.310 nan 0.000 0.513 230 E N 1.005 121.214 120.200 0.014 0.000 2.209 230 E HA -0.137 4.215 4.350 0.003 0.000 0.196 230 E C 1.625 178.241 176.600 0.028 0.000 0.993 230 E CA 1.248 57.653 56.400 0.008 0.000 0.819 230 E CB -0.428 29.273 29.700 0.002 0.000 0.745 230 E HN 0.638 nan 8.360 nan 0.000 0.477 231 L N 0.147 121.420 121.223 0.084 0.000 2.313 231 L HA 0.002 4.344 4.340 0.003 0.000 0.214 231 L C 2.373 179.347 176.870 0.173 0.000 1.119 231 L CA 0.424 55.363 54.840 0.166 0.000 0.809 231 L CB -0.220 41.982 42.059 0.238 0.000 0.933 231 L HN 0.132 nan 8.230 nan 0.000 0.449 232 A N -0.075 122.741 122.820 -0.007 0.000 2.072 232 A HA -0.085 4.237 4.320 0.003 0.000 0.216 232 A C 2.260 179.694 177.584 -0.250 0.000 1.156 232 A CA 0.914 52.681 52.037 -0.449 0.000 0.701 232 A CB -0.008 18.703 19.000 -0.481 0.000 0.816 232 A HN 0.278 nan 8.150 nan 0.000 0.458 233 K N -0.558 119.774 120.400 -0.113 0.000 2.121 233 K HA 0.216 4.537 4.320 0.003 0.000 0.203 233 K C 2.112 178.683 176.600 -0.049 0.000 1.041 233 K CA 0.753 56.992 56.287 -0.079 0.000 0.969 233 K CB -0.187 32.281 32.500 -0.053 0.000 0.799 233 K HN 0.298 nan 8.250 nan 0.000 0.456 234 A N 0.950 123.757 122.820 -0.021 0.000 2.234 234 A HA -0.083 4.239 4.320 0.003 0.000 0.216 234 A C 1.692 179.277 177.584 0.003 0.000 1.167 234 A CA 1.340 53.375 52.037 -0.004 0.000 0.698 234 A CB -0.421 18.585 19.000 0.011 0.000 0.779 234 A HN 0.240 nan 8.150 nan 0.000 0.475 235 M N -1.050 118.546 119.600 -0.006 0.000 2.300 235 M HA 0.135 4.617 4.480 0.003 0.000 0.313 235 M C -0.758 175.518 176.300 -0.040 0.000 0.988 235 M CA -0.192 55.112 55.300 0.006 0.000 1.012 235 M CB 0.532 33.180 32.600 0.080 0.000 1.586 235 M HN 0.194 nan 8.290 nan 0.000 0.562 236 K N 2.117 122.473 120.400 -0.072 0.000 5.307 236 K HA -0.120 4.202 4.320 0.003 0.000 0.461 236 K C -0.505 176.028 176.600 -0.111 0.000 1.070 236 K CA 0.231 56.466 56.287 -0.086 0.000 1.173 236 K CB -1.602 30.868 32.500 -0.051 0.000 1.918 236 K HN 0.330 nan 8.250 nan 0.000 0.321 237 V N -0.352 119.456 119.914 -0.178 0.000 2.407 237 V HA 0.301 4.423 4.120 0.003 0.000 0.278 237 V C 0.468 176.489 176.094 -0.121 0.000 1.037 237 V CA -0.946 61.239 62.300 -0.191 0.000 0.900 237 V CB 1.562 33.161 31.823 -0.373 0.000 0.983 237 V HN 0.411 nan 8.190 nan 0.000 0.459 238 D N 3.694 124.048 120.400 -0.075 0.000 2.341 238 D HA 0.469 5.111 4.640 0.003 0.000 0.245 238 D C 0.827 177.100 176.300 -0.045 0.000 1.106 238 D CA 1.055 55.025 54.000 -0.049 0.000 0.905 238 D CB 1.515 42.297 40.800 -0.029 0.000 1.202 238 D HN 1.505 nan 8.370 nan 0.000 0.426 239 A N 2.541 125.340 122.820 -0.035 0.000 1.786 239 A HA -0.251 4.070 4.320 0.003 0.000 0.237 239 A C -0.102 177.462 177.584 -0.033 0.000 1.309 239 A CA 0.533 52.554 52.037 -0.026 0.000 0.713 239 A CB -1.534 17.457 19.000 -0.014 0.000 1.194 239 A HN 0.537 nan 8.150 nan 0.000 0.252 240 Q N 0.698 120.475 119.800 -0.040 0.000 2.398 240 Q HA 0.570 4.912 4.340 0.003 0.000 0.251 240 Q C 0.199 176.187 176.000 -0.020 0.000 0.999 240 Q CA -0.245 55.531 55.803 -0.045 0.000 0.874 240 Q CB 0.835 29.532 28.738 -0.069 0.000 1.215 240 Q HN 0.818 nan 8.270 nan 0.000 0.470 241 R N 0.402 120.900 120.500 -0.004 0.000 2.812 241 R HA 0.497 4.839 4.340 0.003 0.000 0.179 241 R C -0.568 175.749 176.300 0.028 0.000 1.407 241 R CA -0.351 55.755 56.100 0.011 0.000 1.031 241 R CB -0.243 30.061 30.300 0.007 0.000 1.491 241 R HN 0.642 nan 8.270 nan 0.000 0.619 242 G N -0.110 108.718 108.800 0.047 0.000 2.348 242 G HA2 0.603 4.565 3.960 0.003 0.000 0.296 242 G HA3 0.603 4.565 3.960 0.003 0.000 0.296 242 G C -1.599 173.375 174.900 0.124 0.000 1.258 242 G CA -0.356 44.789 45.100 0.074 0.000 0.868 242 G HN 0.543 nan 8.290 nan 0.000 0.488 243 A N -0.176 122.743 122.820 0.165 0.000 2.260 243 A HA 0.681 5.003 4.320 0.003 0.000 0.308 243 A C -0.696 177.064 177.584 0.293 0.000 1.254 243 A CA -0.496 51.701 52.037 0.266 0.000 0.874 243 A CB 0.239 19.429 19.000 0.317 0.000 1.153 243 A HN 1.119 nan 8.150 nan 0.000 0.527 244 F N 3.834 123.822 119.950 0.063 0.000 2.445 244 F HA 0.402 4.930 4.527 0.003 0.000 0.359 244 F C -0.093 175.698 175.800 -0.016 0.000 1.101 244 F CA -0.695 57.307 58.000 0.004 0.000 1.177 244 F CB 0.894 39.870 39.000 -0.040 0.000 1.110 244 F HN 0.305 nan 8.300 nan 0.000 0.522 245 V N 6.843 126.660 119.914 -0.162 0.000 2.356 245 V HA -0.020 4.102 4.120 0.003 0.000 0.258 245 V C 0.780 176.451 176.094 -0.705 0.000 1.065 245 V CA 0.222 62.337 62.300 -0.307 0.000 0.935 245 V CB 0.640 32.411 31.823 -0.088 0.000 1.061 245 V HN 0.951 nan 8.190 nan 0.000 0.484 246 S N 4.139 119.421 115.700 -0.696 0.000 2.436 246 S HA 0.025 4.497 4.470 0.003 0.000 0.228 246 S C 0.604 175.008 174.600 -0.326 0.000 1.014 246 S CA 0.918 58.743 58.200 -0.624 0.000 0.950 246 S CB 0.058 62.979 63.200 -0.464 0.000 0.784 246 S HN 0.947 nan 8.310 nan 0.000 0.504 247 Q N -0.778 118.883 119.800 -0.231 0.000 2.617 247 Q HA 0.519 4.861 4.340 0.003 0.000 0.270 247 Q C -1.611 174.339 176.000 -0.084 0.000 0.967 247 Q CA -0.833 54.890 55.803 -0.133 0.000 0.887 247 Q CB 1.450 30.123 28.738 -0.108 0.000 1.516 247 Q HN -0.015 nan 8.270 nan 0.000 0.395 248 V N 3.414 123.295 119.914 -0.056 0.000 2.370 248 V HA 0.435 4.557 4.120 0.003 0.000 0.279 248 V C -0.351 175.729 176.094 -0.024 0.000 1.029 248 V CA -0.706 61.577 62.300 -0.030 0.000 0.870 248 V CB 1.048 32.858 31.823 -0.022 0.000 0.984 248 V HN 0.812 nan 8.190 nan 0.000 0.451 249 L N 9.045 130.260 121.223 -0.014 0.000 2.485 249 L HA 0.257 4.599 4.340 0.003 0.000 0.275 249 L C -1.922 174.940 176.870 -0.012 0.000 1.207 249 L CA -1.223 53.609 54.840 -0.012 0.000 0.855 249 L CB 0.849 42.906 42.059 -0.004 0.000 1.114 249 L HN 0.534 nan 8.230 nan 0.000 0.485 250 P HA -0.002 nan 4.420 nan 0.000 0.269 250 P C -0.243 177.051 177.300 -0.011 0.000 1.215 250 P CA 0.041 63.134 63.100 -0.012 0.000 0.780 250 P CB 0.235 31.927 31.700 -0.013 0.000 0.898 251 N N -2.031 116.663 118.700 -0.010 0.000 2.666 251 N HA -0.194 4.547 4.740 0.003 0.000 0.248 251 N C -0.094 175.410 175.510 -0.010 0.000 1.118 251 N CA 0.428 53.471 53.050 -0.010 0.000 0.722 251 N CB -0.962 37.519 38.487 -0.011 0.000 1.050 251 N HN 0.550 nan 8.380 nan 0.000 0.550 252 S N -2.106 113.588 115.700 -0.009 0.000 2.730 252 S HA 0.449 4.921 4.470 0.003 0.000 0.284 252 S C 1.140 175.735 174.600 -0.009 0.000 1.153 252 S CA -0.214 57.980 58.200 -0.009 0.000 0.995 252 S CB 2.000 65.196 63.200 -0.007 0.000 1.058 252 S HN 0.081 nan 8.310 nan 0.000 0.552 253 S N -0.122 115.572 115.700 -0.009 0.000 2.425 253 S HA 0.083 4.555 4.470 0.003 0.000 0.225 253 S C 1.972 176.568 174.600 -0.007 0.000 1.024 253 S CA 0.773 58.968 58.200 -0.009 0.000 0.951 253 S CB -1.107 62.086 63.200 -0.012 0.000 0.796 253 S HN 0.891 nan 8.310 nan 0.000 0.498 254 A N 1.434 124.251 122.820 -0.005 0.000 1.898 254 A HA 0.234 4.556 4.320 0.003 0.000 0.216 254 A C 2.398 179.980 177.584 -0.003 0.000 1.181 254 A CA 1.749 53.785 52.037 -0.002 0.000 0.620 254 A CB -1.304 17.698 19.000 0.003 0.000 0.819 254 A HN 0.674 nan 8.150 nan 0.000 0.442 255 A N -0.194 122.622 122.820 -0.005 0.000 1.841 255 A HA -0.129 4.193 4.320 0.003 0.000 0.214 255 A C 2.188 179.769 177.584 -0.006 0.000 1.195 255 A CA 1.999 54.032 52.037 -0.007 0.000 0.611 255 A CB -0.536 18.458 19.000 -0.009 0.000 0.835 255 A HN 0.343 nan 8.150 nan 0.000 0.443 256 K N 0.251 120.646 120.400 -0.007 0.000 2.000 256 K HA -0.180 4.142 4.320 0.003 0.000 0.218 256 K C 2.164 178.761 176.600 -0.006 0.000 1.053 256 K CA 2.085 58.368 56.287 -0.007 0.000 0.946 256 K CB -0.910 31.585 32.500 -0.008 0.000 0.723 256 K HN 0.363 nan 8.250 nan 0.000 0.446 257 A N -0.078 122.739 122.820 -0.005 0.000 1.972 257 A HA 0.082 4.404 4.320 0.003 0.000 0.219 257 A C 0.866 178.449 177.584 -0.002 0.000 1.169 257 A CA 1.729 53.764 52.037 -0.004 0.000 0.635 257 A CB -0.521 18.477 19.000 -0.004 0.000 0.810 257 A HN 0.631 nan 8.150 nan 0.000 0.446 258 G N -1.741 107.058 108.800 -0.002 0.000 3.088 258 G HA2 0.366 4.328 3.960 0.003 0.000 0.620 258 G HA3 0.366 4.328 3.960 0.003 0.000 0.620 258 G C -0.949 173.952 174.900 0.002 0.000 1.375 258 G CA -0.267 44.833 45.100 0.000 0.000 1.016 258 G HN 0.848 nan 8.290 nan 0.000 0.590 259 I N 0.463 121.035 120.570 0.002 0.000 2.397 259 I HA 0.277 4.449 4.170 0.003 0.000 0.311 259 I C -1.098 175.020 176.117 0.000 0.000 2.151 259 I CA -0.944 60.359 61.300 0.005 0.000 0.931 259 I CB 2.178 40.181 38.000 0.006 0.000 1.653 259 I HN 0.641 nan 8.210 nan 0.000 0.634 260 K N 3.111 123.512 120.400 0.002 0.000 2.523 260 K HA 0.730 5.052 4.320 0.003 0.000 0.257 260 K C -0.642 175.952 176.600 -0.011 0.000 0.932 260 K CA -0.709 55.574 56.287 -0.006 0.000 0.812 260 K CB 2.371 34.871 32.500 -0.000 0.000 1.326 260 K HN 0.662 nan 8.250 nan 0.000 0.433 261 A N 0.932 123.728 122.820 -0.040 0.000 2.609 261 A HA 0.321 4.643 4.320 0.003 0.000 0.232 261 A C 1.225 178.801 177.584 -0.013 0.000 1.041 261 A CA 1.801 53.787 52.037 -0.085 0.000 0.753 261 A CB -0.672 18.257 19.000 -0.119 0.000 0.966 261 A HN 1.033 nan 8.150 nan 0.000 0.510 262 G N 1.508 110.317 108.800 0.015 0.000 2.604 262 G HA2 -0.191 3.771 3.960 0.003 0.000 0.205 262 G HA3 -0.191 3.771 3.960 0.003 0.000 0.205 262 G C -0.009 175.070 174.900 0.300 0.000 1.186 262 G CA 0.183 45.459 45.100 0.294 0.000 0.753 262 G HN 0.933 nan 8.290 nan 0.000 0.526 263 D N 1.311 121.800 120.400 0.148 0.000 2.548 263 D HA 0.333 4.975 4.640 0.003 0.000 0.231 263 D C 0.396 176.799 176.300 0.171 0.000 1.142 263 D CA 0.714 54.788 54.000 0.122 0.000 0.866 263 D CB 1.694 42.538 40.800 0.072 0.000 1.190 263 D HN 0.362 nan 8.370 nan 0.000 0.469 264 V N 3.603 123.604 119.914 0.146 0.000 2.334 264 V HA 0.153 4.275 4.120 0.003 0.000 0.281 264 V C 0.488 176.645 176.094 0.104 0.000 1.016 264 V CA -0.919 61.476 62.300 0.159 0.000 0.832 264 V CB 1.019 32.914 31.823 0.119 0.000 0.999 264 V HN 0.299 nan 8.190 nan 0.000 0.439 265 I N 4.386 125.020 120.570 0.107 0.000 2.710 265 I HA 0.071 4.243 4.170 0.003 0.000 0.286 265 I C 1.464 177.618 176.117 0.061 0.000 1.181 265 I CA 1.118 62.461 61.300 0.073 0.000 1.430 265 I CB 0.865 38.906 38.000 0.067 0.000 1.367 265 I HN 0.689 nan 8.210 nan 0.000 0.577 266 T N 2.324 116.902 114.554 0.042 0.000 2.969 266 T HA 0.190 4.542 4.350 0.003 0.000 0.250 266 T C 0.294 175.008 174.700 0.023 0.000 1.021 266 T CA 0.360 62.479 62.100 0.032 0.000 1.003 266 T CB 0.110 68.993 68.868 0.025 0.000 1.040 266 T HN 0.731 nan 8.240 nan 0.000 0.492 267 S N 0.394 116.105 115.700 0.019 0.000 2.625 267 S HA 0.730 5.202 4.470 0.003 0.000 0.271 267 S C -1.806 172.798 174.600 0.006 0.000 1.161 267 S CA -0.978 57.228 58.200 0.010 0.000 0.820 267 S CB 1.846 65.051 63.200 0.008 0.000 1.137 267 S HN 0.166 nan 8.310 nan 0.000 0.470 268 L N 1.735 122.957 121.223 -0.001 0.000 2.504 268 L HA 0.479 4.821 4.340 0.003 0.000 0.265 268 L C -1.131 175.734 176.870 -0.007 0.000 0.975 268 L CA -0.332 54.504 54.840 -0.006 0.000 0.864 268 L CB 0.868 42.918 42.059 -0.015 0.000 1.212 268 L HN 0.949 nan 8.230 nan 0.000 0.416 269 N N 3.668 122.365 118.700 -0.006 0.000 2.746 269 N HA -0.186 4.556 4.740 0.003 0.000 0.250 269 N C 0.877 176.385 175.510 -0.004 0.000 1.055 269 N CA 1.382 54.428 53.050 -0.006 0.000 0.699 269 N CB -1.031 37.451 38.487 -0.009 0.000 0.919 269 N HN 1.128 nan 8.380 nan 0.000 0.548 270 G N -1.701 107.098 108.800 -0.002 0.000 2.458 270 G HA2 -0.406 3.556 3.960 0.003 0.000 0.237 270 G HA3 -0.406 3.556 3.960 0.003 0.000 0.237 270 G C 0.186 175.086 174.900 0.000 0.000 1.113 270 G CA 0.893 45.993 45.100 -0.001 0.000 0.655 270 G HN 0.529 nan 8.290 nan 0.000 0.513 271 K N 2.256 122.655 120.400 -0.001 0.000 2.298 271 K HA 0.509 4.831 4.320 0.003 0.000 0.280 271 K C -2.375 174.226 176.600 0.002 0.000 1.032 271 K CA -1.554 54.733 56.287 -0.001 0.000 0.958 271 K CB 0.723 33.221 32.500 -0.003 0.000 0.978 271 K HN 0.151 nan 8.250 nan 0.000 0.472 272 P HA -0.002 nan 4.420 nan 0.000 0.265 272 P C -0.693 176.612 177.300 0.009 0.000 1.193 272 P CA 0.194 63.299 63.100 0.007 0.000 0.765 272 P CB 0.438 32.142 31.700 0.008 0.000 0.823 273 I N 2.756 123.335 120.570 0.015 0.000 2.437 273 I HA 0.082 4.254 4.170 0.003 0.000 0.279 273 I C 0.990 177.126 176.117 0.031 0.000 1.028 273 I CA -0.086 61.225 61.300 0.018 0.000 1.142 273 I CB 0.875 38.886 38.000 0.020 0.000 1.266 273 I HN 0.317 nan 8.210 nan 0.000 0.461 274 S N 2.844 118.562 115.700 0.030 0.000 2.548 274 S HA 0.180 4.652 4.470 0.003 0.000 0.215 274 S C 0.569 175.201 174.600 0.054 0.000 0.976 274 S CA -0.255 57.967 58.200 0.036 0.000 0.908 274 S CB 0.022 63.238 63.200 0.026 0.000 0.781 274 S HN 0.654 nan 8.310 nan 0.000 0.519 275 S N -0.442 115.298 115.700 0.067 0.000 2.543 275 S HA 0.540 5.012 4.470 0.003 0.000 0.274 275 S C -0.044 174.640 174.600 0.141 0.000 1.149 275 S CA -0.832 57.432 58.200 0.106 0.000 0.866 275 S CB 0.291 63.542 63.200 0.086 0.000 1.111 275 S HN -0.025 nan 8.310 nan 0.000 0.457 276 F N 2.622 122.595 119.950 0.037 0.000 2.087 276 F HA -0.130 4.400 4.527 0.004 0.000 0.299 276 F C 2.567 178.382 175.800 0.025 0.000 1.100 276 F CA 2.629 60.648 58.000 0.032 0.000 1.226 276 F CB -0.990 38.030 39.000 0.034 0.000 0.983 276 F HN 0.932 nan 8.300 nan 0.000 0.479 277 A N 0.525 123.415 122.820 0.117 0.000 1.870 277 A HA -0.296 4.026 4.320 0.003 0.000 0.219 277 A C 2.509 180.065 177.584 -0.048 0.000 1.224 277 A CA 3.093 55.145 52.037 0.025 0.000 0.650 277 A CB -1.816 17.225 19.000 0.067 0.000 0.836 277 A HN 0.642 nan 8.150 nan 0.000 0.454 278 A N -0.862 121.949 122.820 -0.015 0.000 1.903 278 A HA -0.203 4.119 4.320 0.003 0.000 0.219 278 A C 2.314 179.855 177.584 -0.071 0.000 1.191 278 A CA 1.943 53.965 52.037 -0.025 0.000 0.638 278 A CB -0.752 18.246 19.000 -0.003 0.000 0.823 278 A HN 0.664 nan 8.150 nan 0.000 0.451 279 L N -1.438 119.715 121.223 -0.117 0.000 2.027 279 L HA -0.165 4.177 4.340 0.003 0.000 0.206 279 L C 2.816 179.533 176.870 -0.255 0.000 1.074 279 L CA 1.856 56.593 54.840 -0.172 0.000 0.745 279 L CB -0.349 41.596 42.059 -0.190 0.000 0.898 279 L HN 0.471 nan 8.230 nan 0.000 0.433 280 R N -0.470 119.781 120.500 -0.415 0.000 2.105 280 R HA -0.204 4.138 4.340 0.003 0.000 0.239 280 R C 2.157 178.349 176.300 -0.180 0.000 1.135 280 R CA 1.567 57.434 56.100 -0.388 0.000 0.967 280 R CB -0.233 29.791 30.300 -0.459 0.000 0.861 280 R HN 0.512 nan 8.270 nan 0.000 0.442 281 A N 0.108 122.853 122.820 -0.124 0.000 1.929 281 A HA -0.136 4.186 4.320 0.003 0.000 0.216 281 A C 1.965 179.514 177.584 -0.059 0.000 1.176 281 A CA 0.976 52.976 52.037 -0.061 0.000 0.628 281 A CB -0.270 18.715 19.000 -0.026 0.000 0.816 281 A HN 0.398 nan 8.150 nan 0.000 0.444 282 Q N -0.148 119.611 119.800 -0.068 0.000 2.119 282 Q HA -0.111 4.231 4.340 0.003 0.000 0.201 282 Q C 2.083 178.049 176.000 -0.058 0.000 0.972 282 Q CA 1.870 57.641 55.803 -0.054 0.000 0.847 282 Q CB -0.370 28.338 28.738 -0.050 0.000 0.903 282 Q HN 0.707 nan 8.270 nan 0.000 0.433 283 V N -2.885 116.983 119.914 -0.077 0.000 3.141 283 V HA 0.047 4.169 4.120 0.003 0.000 0.265 283 V C 1.714 177.773 176.094 -0.059 0.000 1.126 283 V CA 1.581 63.839 62.300 -0.069 0.000 1.141 283 V CB -0.873 30.898 31.823 -0.086 0.000 0.743 283 V HN 0.268 nan 8.190 nan 0.000 0.492 284 G N -0.252 108.513 108.800 -0.059 0.000 2.985 284 G HA2 0.084 4.046 3.960 0.003 0.000 0.209 284 G HA3 0.084 4.046 3.960 0.003 0.000 0.209 284 G C 0.917 175.792 174.900 -0.041 0.000 1.165 284 G CA 0.717 45.789 45.100 -0.048 0.000 0.776 284 G HN 0.503 nan 8.290 nan 0.000 0.541 285 T N 1.134 115.665 114.554 -0.039 0.000 3.269 285 T HA 0.470 4.822 4.350 0.003 0.000 0.269 285 T C -0.093 174.588 174.700 -0.032 0.000 0.993 285 T CA 0.014 62.093 62.100 -0.034 0.000 0.909 285 T CB -0.172 68.678 68.868 -0.030 0.000 1.115 285 T HN 0.096 nan 8.240 nan 0.000 0.543 286 M N 1.916 121.495 119.600 -0.035 0.000 2.182 286 M HA 0.352 4.834 4.480 0.003 0.000 0.266 286 M C -2.995 173.282 176.300 -0.038 0.000 0.989 286 M CA -1.607 53.672 55.300 -0.034 0.000 1.003 286 M CB 2.819 35.398 32.600 -0.034 0.000 1.812 286 M HN -0.193 nan 8.290 nan 0.000 0.472 287 P HA 0.249 nan 4.420 nan 0.000 0.274 287 P C -0.415 176.852 177.300 -0.055 0.000 1.231 287 P CA -0.538 62.532 63.100 -0.051 0.000 0.790 287 P CB 0.540 32.208 31.700 -0.053 0.000 0.951 288 V N 1.524 121.398 119.914 -0.066 0.000 3.212 288 V HA -0.038 4.084 4.120 0.003 0.000 0.280 288 V C 1.925 177.985 176.094 -0.056 0.000 1.369 288 V CA 1.693 63.955 62.300 -0.063 0.000 1.428 288 V CB -1.290 30.485 31.823 -0.080 0.000 0.980 288 V HN 1.058 nan 8.190 nan 0.000 0.527 289 G N 2.194 110.967 108.800 -0.046 0.000 2.228 289 G HA2 -0.307 3.655 3.960 0.003 0.000 0.270 289 G HA3 -0.307 3.655 3.960 0.003 0.000 0.270 289 G C 0.445 175.325 174.900 -0.033 0.000 0.976 289 G CA 0.520 45.597 45.100 -0.039 0.000 0.636 289 G HN 0.946 nan 8.290 nan 0.000 0.542 290 S N 0.053 115.733 115.700 -0.033 0.000 2.589 290 S HA 0.470 4.942 4.470 0.003 0.000 0.265 290 S C 0.460 175.046 174.600 -0.024 0.000 1.342 290 S CA 0.182 58.365 58.200 -0.028 0.000 1.005 290 S CB 0.927 64.109 63.200 -0.029 0.000 0.909 290 S HN 0.453 nan 8.310 nan 0.000 0.555 291 K N 1.865 122.253 120.400 -0.020 0.000 2.413 291 K HA 0.486 4.808 4.320 0.003 0.000 0.257 291 K C -1.043 175.547 176.600 -0.016 0.000 0.946 291 K CA -0.398 55.879 56.287 -0.017 0.000 0.823 291 K CB 1.163 33.654 32.500 -0.014 0.000 1.109 291 K HN 0.525 nan 8.250 nan 0.000 0.427 292 L N 0.114 121.328 121.223 -0.015 0.000 2.446 292 L HA 0.475 4.817 4.340 0.003 0.000 0.268 292 L C -0.519 176.344 176.870 -0.011 0.000 0.975 292 L CA -0.715 54.116 54.840 -0.014 0.000 0.848 292 L CB 1.876 43.924 42.059 -0.018 0.000 1.225 292 L HN 0.365 nan 8.230 nan 0.000 0.410 293 T N 5.126 119.675 114.554 -0.008 0.000 2.749 293 T HA 0.664 5.016 4.350 0.003 0.000 0.295 293 T C -0.379 174.319 174.700 -0.003 0.000 0.936 293 T CA -0.205 61.892 62.100 -0.005 0.000 1.060 293 T CB 0.161 69.027 68.868 -0.004 0.000 0.904 293 T HN 0.491 nan 8.240 nan 0.000 0.500 294 L N 4.055 125.278 121.223 0.000 0.000 2.341 294 L HA 0.847 5.189 4.340 0.003 0.000 0.267 294 L C 0.518 177.394 176.870 0.009 0.000 1.009 294 L CA -1.242 53.600 54.840 0.004 0.000 0.819 294 L CB 0.906 42.967 42.059 0.004 0.000 1.323 294 L HN 0.607 nan 8.230 nan 0.000 0.425 295 G N 1.679 110.486 108.800 0.012 0.000 2.325 295 G HA2 0.645 4.607 3.960 0.003 0.000 0.298 295 G HA3 0.645 4.607 3.960 0.003 0.000 0.298 295 G C -0.532 174.382 174.900 0.023 0.000 1.134 295 G CA -0.413 44.696 45.100 0.015 0.000 0.876 295 G HN 0.514 nan 8.290 nan 0.000 0.452 296 L N 0.941 122.179 121.223 0.025 0.000 2.376 296 L HA 0.681 5.023 4.340 0.003 0.000 0.267 296 L C -0.256 176.635 176.870 0.034 0.000 1.035 296 L CA -1.051 53.810 54.840 0.035 0.000 0.800 296 L CB 2.029 44.108 42.059 0.034 0.000 1.290 296 L HN 0.340 nan 8.230 nan 0.000 0.462 297 L N 0.609 121.858 121.223 0.043 0.000 2.482 297 L HA 0.428 4.770 4.340 0.003 0.000 0.269 297 L C -0.132 176.762 176.870 0.041 0.000 0.967 297 L CA -0.087 54.774 54.840 0.036 0.000 0.851 297 L CB 1.545 43.624 42.059 0.034 0.000 1.242 297 L HN 0.638 nan 8.230 nan 0.000 0.404 298 R N 1.118 121.637 120.500 0.030 0.000 2.716 298 R HA 0.233 4.575 4.340 0.003 0.000 0.186 298 R C -0.148 176.164 176.300 0.019 0.000 0.830 298 R CA 0.545 56.662 56.100 0.030 0.000 1.059 298 R CB 0.791 31.108 30.300 0.029 0.000 1.531 298 R HN 0.727 nan 8.270 nan 0.000 0.633 299 D N -2.433 117.977 120.400 0.015 0.000 2.153 299 D HA 0.146 4.788 4.640 0.003 0.000 0.388 299 D C 0.210 176.515 176.300 0.009 0.000 1.014 299 D CA 0.763 54.769 54.000 0.010 0.000 0.906 299 D CB 1.821 42.627 40.800 0.009 0.000 1.552 299 D HN 0.312 nan 8.370 nan 0.000 0.522 300 G N 1.809 110.616 108.800 0.012 0.000 2.885 300 G HA2 -0.030 3.932 3.960 0.003 0.000 0.233 300 G HA3 -0.030 3.932 3.960 0.003 0.000 0.233 300 G C -0.634 174.273 174.900 0.012 0.000 2.964 300 G CA -0.716 44.391 45.100 0.011 0.000 0.824 300 G HN -0.157 nan 8.290 nan 0.000 0.441 301 K N 0.525 120.934 120.400 0.015 0.000 2.130 301 K HA 0.724 5.046 4.320 0.003 0.000 0.268 301 K C -0.123 176.486 176.600 0.015 0.000 0.983 301 K CA -0.583 55.713 56.287 0.014 0.000 0.893 301 K CB 2.441 34.951 32.500 0.017 0.000 1.066 301 K HN 0.550 nan 8.250 nan 0.000 0.450 302 Q N 1.098 120.905 119.800 0.012 0.000 2.353 302 Q HA 0.501 4.843 4.340 0.003 0.000 0.275 302 Q C -1.626 174.379 176.000 0.008 0.000 1.029 302 Q CA -0.645 55.164 55.803 0.011 0.000 0.848 302 Q CB 1.936 30.680 28.738 0.009 0.000 1.390 302 Q HN 0.371 nan 8.270 nan 0.000 0.401 303 V N 1.894 121.812 119.914 0.007 0.000 3.167 303 V HA 0.657 4.779 4.120 0.003 0.000 0.310 303 V C -1.102 174.993 176.094 0.002 0.000 1.207 303 V CA -1.043 61.260 62.300 0.004 0.000 1.059 303 V CB 2.250 34.076 31.823 0.004 0.000 1.079 303 V HN 0.944 nan 8.190 nan 0.000 0.446 304 N N 0.903 119.602 118.700 -0.000 0.000 2.225 304 N HA 0.815 5.557 4.740 0.003 0.000 0.298 304 N C -1.047 174.461 175.510 -0.004 0.000 1.076 304 N CA -0.452 52.597 53.050 -0.003 0.000 0.792 304 N CB 2.378 40.863 38.487 -0.003 0.000 1.498 304 N HN 1.072 nan 8.380 nan 0.000 0.474 305 V N -1.585 118.325 119.914 -0.006 0.000 3.282 305 V HA 0.619 4.741 4.120 0.003 0.000 0.295 305 V C -1.425 174.662 176.094 -0.011 0.000 1.451 305 V CA -1.162 61.133 62.300 -0.008 0.000 1.062 305 V CB 1.751 33.569 31.823 -0.007 0.000 1.128 305 V HN 0.956 nan 8.190 nan 0.000 0.456 306 N N 1.855 120.548 118.700 -0.013 0.000 2.372 306 N HA 0.534 5.276 4.740 0.003 0.000 0.285 306 N C -0.976 174.523 175.510 -0.019 0.000 1.008 306 N CA -0.458 52.582 53.050 -0.017 0.000 0.880 306 N CB 1.853 40.330 38.487 -0.017 0.000 1.239 306 N HN 0.915 nan 8.380 nan 0.000 0.484 307 L N 0.831 122.041 121.223 -0.022 0.000 2.399 307 L HA 0.637 4.979 4.340 0.003 0.000 0.265 307 L C 0.650 177.504 176.870 -0.028 0.000 1.089 307 L CA -0.514 54.312 54.840 -0.023 0.000 0.802 307 L CB 0.186 42.230 42.059 -0.025 0.000 1.180 307 L HN 0.549 nan 8.230 nan 0.000 0.454 308 E N 0.959 121.143 120.200 -0.027 0.000 2.316 308 E HA 0.354 4.706 4.350 0.003 0.000 0.258 308 E C -0.687 175.893 176.600 -0.033 0.000 0.952 308 E CA -1.097 55.284 56.400 -0.031 0.000 0.818 308 E CB 1.409 31.093 29.700 -0.027 0.000 1.260 308 E HN 0.543 nan 8.360 nan 0.000 0.416 309 L N 1.842 123.042 121.223 -0.039 0.000 2.593 309 L HA -0.072 4.270 4.340 0.003 0.000 0.287 309 L C 0.821 177.675 176.870 -0.027 0.000 1.243 309 L CA 0.994 55.811 54.840 -0.038 0.000 0.890 309 L CB 0.108 42.141 42.059 -0.042 0.000 1.134 309 L HN 0.824 nan 8.230 nan 0.000 0.502 310 Q N 3.171 122.957 119.800 -0.024 0.000 2.651 310 Q HA -0.031 4.311 4.340 0.003 0.000 0.224 310 Q C 0.695 176.688 176.000 -0.011 0.000 1.094 310 Q CA 0.148 55.941 55.803 -0.015 0.000 1.018 310 Q CB 0.608 29.337 28.738 -0.014 0.000 1.292 310 Q HN 0.698 nan 8.270 nan 0.000 0.588 311 Q N 0.389 120.185 119.800 -0.006 0.000 2.281 311 Q HA 0.098 4.440 4.340 0.003 0.000 0.215 311 Q C 1.045 177.044 176.000 -0.001 0.000 0.867 311 Q CA 0.581 56.381 55.803 -0.004 0.000 0.940 311 Q CB 0.344 29.080 28.738 -0.004 0.000 1.111 311 Q HN 0.599 nan 8.270 nan 0.000 0.513 312 S N 2.130 117.831 115.700 0.002 0.000 2.356 312 S HA -0.045 4.427 4.470 0.003 0.000 0.223 312 S C 0.963 175.566 174.600 0.006 0.000 1.032 312 S CA 1.120 59.324 58.200 0.007 0.000 1.005 312 S CB -0.097 63.110 63.200 0.011 0.000 0.867 312 S HN 0.669 nan 8.310 nan 0.000 0.449 313 S N 1.968 117.670 115.700 0.003 0.000 2.411 313 S HA 0.573 5.045 4.470 0.003 0.000 0.304 313 S C -0.533 174.067 174.600 0.001 0.000 1.098 313 S CA -0.702 57.500 58.200 0.003 0.000 1.068 313 S CB 0.719 63.920 63.200 0.002 0.000 1.032 313 S HN 0.348 nan 8.310 nan 0.000 0.511 314 Q N 2.297 122.098 119.800 0.001 0.000 2.605 314 Q HA 0.528 4.869 4.340 0.003 0.000 0.296 314 Q C -0.751 175.247 176.000 -0.003 0.000 1.056 314 Q CA -1.157 54.645 55.803 -0.002 0.000 0.778 314 Q CB 1.408 30.142 28.738 -0.005 0.000 1.497 314 Q HN 0.676 nan 8.270 nan 0.000 0.443 315 N N -0.117 118.579 118.700 -0.007 0.000 2.525 315 N HA 0.383 5.125 4.740 0.003 0.000 0.288 315 N C -0.398 175.096 175.510 -0.027 0.000 1.242 315 N CA -0.256 52.787 53.050 -0.012 0.000 0.905 315 N CB 1.825 40.307 38.487 -0.007 0.000 1.258 315 N HN 0.501 nan 8.380 nan 0.000 0.551 316 Q N -0.434 119.341 119.800 -0.042 0.000 1.734 316 Q HA 0.163 4.505 4.340 0.003 0.000 0.147 316 Q C 0.851 176.775 176.000 -0.126 0.000 0.447 316 Q CA -0.177 55.579 55.803 -0.078 0.000 0.734 316 Q CB 0.178 28.867 28.738 -0.080 0.000 0.855 316 Q HN 0.449 nan 8.270 nan 0.000 0.259 317 V N -0.583 119.228 119.914 -0.171 0.000 3.271 317 V HA 0.288 4.410 4.120 0.003 0.000 0.327 317 V C -0.004 176.028 176.094 -0.103 0.000 1.389 317 V CA 0.872 63.022 62.300 -0.250 0.000 1.156 317 V CB -0.051 31.425 31.823 -0.580 0.000 1.103 317 V HN 0.590 nan 8.190 nan 0.000 0.453 318 D N -1.197 119.174 120.400 -0.049 0.000 2.433 318 D HA 0.117 4.759 4.640 0.003 0.000 0.211 318 D C 1.624 177.928 176.300 0.006 0.000 1.114 318 D CA 0.756 54.755 54.000 -0.002 0.000 0.837 318 D CB 0.606 41.412 40.800 0.011 0.000 0.984 318 D HN 0.276 nan 8.370 nan 0.000 0.505 319 S N -0.494 115.203 115.700 -0.006 0.000 2.348 319 S HA 0.049 4.521 4.470 0.003 0.000 0.219 319 S C 0.792 175.400 174.600 0.013 0.000 1.033 319 S CA 0.262 58.465 58.200 0.005 0.000 0.974 319 S CB -0.045 63.154 63.200 -0.002 0.000 0.868 319 S HN 0.203 nan 8.310 nan 0.000 0.459 320 S N 2.200 117.905 115.700 0.009 0.000 2.410 320 S HA 0.206 4.677 4.470 0.003 0.000 0.304 320 S C 1.155 175.777 174.600 0.036 0.000 1.095 320 S CA -0.449 57.764 58.200 0.022 0.000 1.089 320 S CB 1.351 64.563 63.200 0.021 0.000 0.968 320 S HN 0.540 nan 8.310 nan 0.000 0.480 321 S N 3.000 118.726 115.700 0.042 0.000 2.462 321 S HA -0.215 4.257 4.470 0.003 0.000 0.251 321 S C 1.302 175.949 174.600 0.078 0.000 1.018 321 S CA 0.947 59.180 58.200 0.055 0.000 0.988 321 S CB -0.595 62.633 63.200 0.046 0.000 0.766 321 S HN 0.656 nan 8.310 nan 0.000 0.504 322 I N 0.177 120.797 120.570 0.082 0.000 3.252 322 I HA 0.444 4.615 4.170 0.003 0.000 0.151 322 I C 0.283 176.533 176.117 0.220 0.000 1.031 322 I CA 0.764 62.136 61.300 0.120 0.000 1.364 322 I CB -0.012 38.047 38.000 0.099 0.000 1.211 322 I HN 0.398 nan 8.210 nan 0.000 0.436 323 F N -0.598 119.362 119.950 0.017 0.000 2.765 323 F HA 0.256 4.785 4.527 0.003 0.000 0.313 323 F C -0.642 175.168 175.800 0.017 0.000 1.136 323 F CA -0.571 57.439 58.000 0.017 0.000 0.952 323 F CB 0.189 39.198 39.000 0.015 0.000 1.268 323 F HN 0.481 nan 8.300 nan 0.000 0.441 324 N N 1.203 119.475 118.700 -0.715 0.000 2.448 324 N HA 0.340 5.082 4.740 0.003 0.000 0.203 324 N C -1.884 173.301 175.510 -0.543 0.000 1.794 324 N CA -0.592 52.246 53.050 -0.354 0.000 1.445 324 N CB 0.660 39.042 38.487 -0.174 0.000 1.055 324 N HN 0.546 nan 8.380 nan 0.000 0.859 325 E N 0.009 120.182 120.200 -0.044 0.000 2.956 325 E HA 0.269 4.621 4.350 0.003 0.000 0.353 325 E C -1.195 175.392 176.600 -0.023 0.000 1.131 325 E CA -0.053 56.327 56.400 -0.033 0.000 0.851 325 E CB 0.749 30.434 29.700 -0.026 0.000 1.500 325 E HN 0.212 nan 8.360 nan 0.000 0.384 326 M N 0.729 120.317 119.600 -0.021 0.000 2.278 326 M HA 0.531 5.013 4.480 0.003 0.000 0.227 326 M C 0.484 176.778 176.300 -0.010 0.000 1.138 326 M CA -0.209 55.082 55.300 -0.014 0.000 1.014 326 M CB 0.809 33.402 32.600 -0.011 0.000 1.289 326 M HN 0.300 nan 8.290 nan 0.000 0.567 327 S N -1.982 113.714 115.700 -0.007 0.000 2.663 327 S HA 0.474 4.946 4.470 0.003 0.000 0.264 327 S C -1.558 173.038 174.600 -0.006 0.000 1.112 327 S CA -1.329 56.867 58.200 -0.005 0.000 0.823 327 S CB 0.487 63.682 63.200 -0.009 0.000 1.111 327 S HN 0.566 nan 8.310 nan 0.000 0.476 328 N N 0.733 119.427 118.700 -0.010 0.000 2.483 328 N HA 0.529 5.270 4.740 0.003 0.000 0.269 328 N C -0.797 174.696 175.510 -0.027 0.000 1.209 328 N CA -0.266 52.773 53.050 -0.018 0.000 0.969 328 N CB 1.021 39.488 38.487 -0.032 0.000 1.173 328 N HN 0.628 nan 8.380 nan 0.000 0.475 329 K N 0.384 120.767 120.400 -0.028 0.000 2.413 329 K HA 0.469 4.791 4.320 0.003 0.000 0.257 329 K C 0.490 177.066 176.600 -0.038 0.000 0.946 329 K CA -0.301 55.968 56.287 -0.029 0.000 0.823 329 K CB 0.808 33.295 32.500 -0.020 0.000 1.109 329 K HN 0.686 nan 8.250 nan 0.000 0.427 330 G N 3.781 112.555 108.800 -0.044 0.000 2.568 330 G HA2 -0.374 3.588 3.960 0.003 0.000 0.334 330 G HA3 -0.374 3.588 3.960 0.003 0.000 0.334 330 G C -0.119 174.741 174.900 -0.067 0.000 1.348 330 G CA 0.590 45.660 45.100 -0.050 0.000 0.949 330 G HN 0.737 nan 8.290 nan 0.000 0.532 331 K N 0.640 121.004 120.400 -0.060 0.000 2.797 331 K HA 0.105 4.426 4.320 0.003 0.000 0.307 331 K C 0.532 177.097 176.600 -0.058 0.000 1.072 331 K CA 0.645 56.889 56.287 -0.071 0.000 0.981 331 K CB -0.725 31.745 32.500 -0.048 0.000 1.078 331 K HN 0.444 nan 8.250 nan 0.000 0.459 332 D N 1.224 121.602 120.400 -0.037 0.000 2.941 332 D HA 0.012 4.654 4.640 0.003 0.000 0.236 332 D C -0.298 176.000 176.300 -0.004 0.000 1.147 332 D CA 0.423 54.417 54.000 -0.010 0.000 0.975 332 D CB -0.488 40.321 40.800 0.015 0.000 1.162 332 D HN 0.231 nan 8.370 nan 0.000 0.444 333 Q N 0.730 120.523 119.800 -0.012 0.000 2.819 333 Q HA 0.384 4.726 4.340 0.003 0.000 0.392 333 Q C 0.815 176.813 176.000 -0.003 0.000 1.088 333 Q CA -0.619 55.180 55.803 -0.007 0.000 1.062 333 Q CB 0.867 29.598 28.738 -0.012 0.000 1.369 333 Q HN 0.425 nan 8.270 nan 0.000 0.434 334 G N -0.234 108.569 108.800 0.005 0.000 2.750 334 G HA2 -0.247 3.715 3.960 0.003 0.000 0.228 334 G HA3 -0.247 3.715 3.960 0.003 0.000 0.228 334 G C -0.636 174.267 174.900 0.005 0.000 1.367 334 G CA -0.740 44.365 45.100 0.009 0.000 0.871 334 G HN 0.261 nan 8.290 nan 0.000 0.560 335 V N 0.168 120.086 119.914 0.007 0.000 2.349 335 V HA 0.499 4.621 4.120 0.003 0.000 0.284 335 V C 0.639 176.731 176.094 -0.002 0.000 1.014 335 V CA -0.656 61.647 62.300 0.004 0.000 0.826 335 V CB 1.348 33.177 31.823 0.011 0.000 1.009 335 V HN 0.844 nan 8.190 nan 0.000 0.431 336 V N 5.902 125.812 119.914 -0.007 0.000 2.488 336 V HA 0.249 4.371 4.120 0.003 0.000 0.277 336 V C 0.317 176.404 176.094 -0.011 0.000 1.046 336 V CA -0.009 62.285 62.300 -0.010 0.000 0.986 336 V CB 1.811 33.626 31.823 -0.013 0.000 0.989 336 V HN 0.653 nan 8.190 nan 0.000 0.475 337 V N 7.681 127.588 119.914 -0.012 0.000 2.607 337 V HA 0.448 4.570 4.120 0.003 0.000 0.289 337 V C 0.371 176.457 176.094 -0.013 0.000 1.053 337 V CA -0.274 62.019 62.300 -0.013 0.000 0.996 337 V CB 1.404 33.219 31.823 -0.013 0.000 0.995 337 V HN 0.973 nan 8.190 nan 0.000 0.476 338 N N 3.772 122.464 118.700 -0.014 0.000 2.752 338 N HA 0.292 5.034 4.740 0.003 0.000 0.316 338 N C -0.335 175.167 175.510 -0.012 0.000 1.343 338 N CA -0.733 52.310 53.050 -0.013 0.000 0.875 338 N CB -0.000 38.479 38.487 -0.012 0.000 1.120 338 N HN 0.687 nan 8.380 nan 0.000 0.562 339 N N 1.743 120.437 118.700 -0.011 0.000 2.291 339 N HA -0.046 4.695 4.740 0.003 0.000 0.281 339 N C 0.042 175.546 175.510 -0.010 0.000 1.388 339 N CA 0.224 53.268 53.050 -0.009 0.000 0.920 339 N CB -0.227 38.256 38.487 -0.008 0.000 1.276 339 N HN 0.272 nan 8.380 nan 0.000 0.493 340 V N 0.538 120.447 119.914 -0.009 0.000 3.185 340 V HA 0.305 4.427 4.120 0.003 0.000 0.305 340 V C 0.973 177.064 176.094 -0.005 0.000 1.090 340 V CA -0.343 61.952 62.300 -0.009 0.000 1.107 340 V CB 1.027 32.846 31.823 -0.007 0.000 1.061 340 V HN 0.297 nan 8.190 nan 0.000 0.480 341 K N 1.156 121.554 120.400 -0.003 0.000 2.642 341 K HA 0.510 4.832 4.320 0.003 0.000 0.273 341 K C 1.269 177.875 176.600 0.009 0.000 1.029 341 K CA -0.006 56.283 56.287 0.004 0.000 1.071 341 K CB 0.595 33.098 32.500 0.006 0.000 1.451 341 K HN 0.830 nan 8.250 nan 0.000 0.559 342 T N -0.228 114.335 114.554 0.015 0.000 3.010 342 T HA 0.011 4.363 4.350 0.003 0.000 0.252 342 T C 1.653 176.367 174.700 0.024 0.000 1.047 342 T CA 1.016 63.127 62.100 0.018 0.000 1.140 342 T CB -0.206 68.674 68.868 0.020 0.000 0.885 342 T HN 0.700 nan 8.240 nan 0.000 0.464 343 G N 1.943 110.763 108.800 0.032 0.000 2.448 343 G HA2 -0.150 3.812 3.960 0.003 0.000 0.219 343 G HA3 -0.150 3.812 3.960 0.003 0.000 0.219 343 G C 1.059 175.982 174.900 0.037 0.000 1.127 343 G CA 1.637 46.762 45.100 0.042 0.000 0.766 343 G HN 0.700 nan 8.290 nan 0.000 0.552 344 T N -2.690 111.881 114.554 0.028 0.000 3.996 344 T HA -0.193 4.159 4.350 0.003 0.000 0.348 344 T C -0.739 173.977 174.700 0.027 0.000 0.757 344 T CA 1.119 63.232 62.100 0.022 0.000 1.898 344 T CB -2.253 66.625 68.868 0.017 0.000 1.861 344 T HN 0.423 nan 8.240 nan 0.000 0.821 345 P HA 0.150 nan 4.420 nan 0.000 0.218 345 P C 1.752 179.072 177.300 0.033 0.000 1.149 345 P CA 1.448 64.579 63.100 0.051 0.000 0.817 345 P CB -0.255 31.498 31.700 0.089 0.000 0.785 346 A N -0.658 122.169 122.820 0.013 0.000 2.044 346 A HA 0.279 4.601 4.320 0.003 0.000 0.213 346 A C 2.166 179.752 177.584 0.003 0.000 1.169 346 A CA 1.076 53.115 52.037 0.003 0.000 0.724 346 A CB -1.168 17.823 19.000 -0.016 0.000 0.840 346 A HN 0.139 nan 8.150 nan 0.000 0.463 347 A N -0.470 122.353 122.820 0.004 0.000 1.929 347 A HA -0.137 4.185 4.320 0.003 0.000 0.216 347 A C 1.988 179.576 177.584 0.006 0.000 1.176 347 A CA 1.412 53.450 52.037 0.002 0.000 0.628 347 A CB -0.509 18.492 19.000 0.002 0.000 0.816 347 A HN 0.558 nan 8.150 nan 0.000 0.444 348 Q N -1.460 118.347 119.800 0.012 0.000 2.368 348 Q HA -0.104 4.238 4.340 0.003 0.000 0.210 348 Q C 0.868 176.877 176.000 0.015 0.000 0.982 348 Q CA 0.826 56.639 55.803 0.015 0.000 0.884 348 Q CB -0.140 28.611 28.738 0.022 0.000 0.933 348 Q HN 0.605 nan 8.270 nan 0.000 0.460 349 I N -0.542 120.037 120.570 0.014 0.000 3.858 349 I HA 0.156 4.328 4.170 0.003 0.000 0.325 349 I C 0.631 176.753 176.117 0.008 0.000 1.403 349 I CA 0.481 61.789 61.300 0.015 0.000 1.169 349 I CB 0.040 38.051 38.000 0.019 0.000 1.077 349 I HN 0.206 nan 8.210 nan 0.000 0.403 350 G N 0.969 109.770 108.800 0.003 0.000 2.160 350 G HA2 -0.220 3.741 3.960 0.003 0.000 0.244 350 G HA3 -0.220 3.741 3.960 0.003 0.000 0.244 350 G C -0.252 174.640 174.900 -0.013 0.000 1.022 350 G CA -0.008 45.089 45.100 -0.006 0.000 0.741 350 G HN 0.208 nan 8.290 nan 0.000 0.508 351 L N 0.516 121.734 121.223 -0.009 0.000 2.294 351 L HA 0.566 4.907 4.340 0.003 0.000 0.283 351 L C 0.806 177.669 176.870 -0.012 0.000 1.015 351 L CA -0.503 54.329 54.840 -0.013 0.000 0.831 351 L CB 1.392 43.445 42.059 -0.010 0.000 1.217 351 L HN 0.291 nan 8.230 nan 0.000 0.420 352 K N 2.038 122.429 120.400 -0.016 0.000 3.015 352 K HA 0.236 4.558 4.320 0.003 0.000 0.340 352 K C 0.884 177.476 176.600 -0.013 0.000 1.002 352 K CA -0.008 56.270 56.287 -0.014 0.000 1.190 352 K CB 0.533 33.023 32.500 -0.017 0.000 1.241 352 K HN 0.454 nan 8.250 nan 0.000 0.507 353 K N -1.004 119.389 120.400 -0.013 0.000 2.262 353 K HA 0.096 4.418 4.320 0.003 0.000 0.200 353 K C 0.504 177.096 176.600 -0.014 0.000 1.049 353 K CA 0.748 57.027 56.287 -0.012 0.000 0.979 353 K CB 0.595 33.089 32.500 -0.011 0.000 0.773 353 K HN 0.552 nan 8.250 nan 0.000 0.474 354 G N 2.094 110.884 108.800 -0.015 0.000 4.713 354 G HA2 0.165 4.127 3.960 0.003 0.000 0.318 354 G HA3 0.165 4.127 3.960 0.003 0.000 0.318 354 G C -1.616 173.273 174.900 -0.018 0.000 1.435 354 G CA -0.463 44.628 45.100 -0.016 0.000 0.965 354 G HN -0.030 nan 8.290 nan 0.000 0.542 355 D N 1.006 121.395 120.400 -0.019 0.000 2.414 355 D HA 0.429 5.071 4.640 0.003 0.000 0.232 355 D C 0.559 176.848 176.300 -0.018 0.000 1.070 355 D CA -0.268 53.718 54.000 -0.022 0.000 0.839 355 D CB 2.391 43.176 40.800 -0.024 0.000 1.079 355 D HN 0.095 nan 8.370 nan 0.000 0.521 356 V N 2.258 122.161 119.914 -0.018 0.000 3.214 356 V HA 0.407 4.529 4.120 0.003 0.000 0.306 356 V C 0.642 176.732 176.094 -0.007 0.000 1.078 356 V CA -0.580 61.713 62.300 -0.011 0.000 1.077 356 V CB 0.994 32.811 31.823 -0.010 0.000 1.121 356 V HN 0.486 nan 8.190 nan 0.000 0.468 357 I N 2.621 123.193 120.570 0.003 0.000 2.719 357 I HA 0.246 4.418 4.170 0.003 0.000 0.275 357 I C 0.163 176.294 176.117 0.022 0.000 1.228 357 I CA -0.181 61.127 61.300 0.013 0.000 1.035 357 I CB 1.289 39.298 38.000 0.015 0.000 1.286 357 I HN 0.462 nan 8.210 nan 0.000 0.531 358 I N 1.907 122.492 120.570 0.026 0.000 3.226 358 I HA 0.134 4.306 4.170 0.003 0.000 0.277 358 I C 1.452 177.594 176.117 0.042 0.000 1.243 358 I CA 0.628 61.946 61.300 0.030 0.000 1.459 358 I CB -0.700 37.316 38.000 0.028 0.000 1.093 358 I HN 0.428 nan 8.210 nan 0.000 0.453 359 G N 1.529 110.363 108.800 0.056 0.000 2.350 359 G HA2 0.465 4.427 3.960 0.003 0.000 0.306 359 G HA3 0.465 4.427 3.960 0.003 0.000 0.306 359 G C 0.459 175.392 174.900 0.056 0.000 1.094 359 G CA -0.250 44.891 45.100 0.068 0.000 0.953 359 G HN 0.281 nan 8.290 nan 0.000 0.420 360 A N 3.482 126.327 122.820 0.042 0.000 3.004 360 A HA 0.264 4.586 4.320 0.003 0.000 0.252 360 A C 1.410 179.014 177.584 0.033 0.000 1.802 360 A CA 0.276 52.333 52.037 0.034 0.000 1.424 360 A CB -1.033 17.984 19.000 0.027 0.000 1.005 360 A HN 1.397 nan 8.150 nan 0.000 0.631 361 N N -0.233 118.493 118.700 0.043 0.000 2.815 361 N HA -0.339 4.403 4.740 0.003 0.000 0.247 361 N C 0.888 176.411 175.510 0.023 0.000 1.030 361 N CA 2.775 55.849 53.050 0.040 0.000 0.881 361 N CB -0.686 37.819 38.487 0.030 0.000 1.134 361 N HN 0.915 nan 8.380 nan 0.000 0.582 362 Q N -5.435 114.378 119.800 0.021 0.000 7.202 362 Q HA -0.054 4.288 4.340 0.003 0.000 0.338 362 Q C -0.013 175.992 176.000 0.009 0.000 0.933 362 Q CA -0.159 55.644 55.803 0.001 0.000 0.563 362 Q CB -0.381 28.352 28.738 -0.008 0.000 0.472 362 Q HN 0.403 nan 8.270 nan 0.000 0.823 363 Q N 0.959 120.769 119.800 0.017 0.000 2.665 363 Q HA 0.785 5.127 4.340 0.003 0.000 0.176 363 Q C -0.581 175.435 176.000 0.026 0.000 1.025 363 Q CA 0.025 55.839 55.803 0.018 0.000 0.953 363 Q CB 1.406 30.153 28.738 0.015 0.000 2.143 363 Q HN 0.360 nan 8.270 nan 0.000 0.464 364 A N 0.608 123.442 122.820 0.024 0.000 2.320 364 A HA 0.415 4.737 4.320 0.003 0.000 0.287 364 A C -0.635 176.966 177.584 0.029 0.000 1.181 364 A CA -0.267 51.785 52.037 0.026 0.000 0.831 364 A CB 0.338 19.352 19.000 0.023 0.000 1.102 364 A HN 0.317 nan 8.150 nan 0.000 0.513 365 V N 5.356 125.288 119.914 0.031 0.000 2.320 365 V HA 0.091 4.213 4.120 0.003 0.000 0.257 365 V C 1.216 177.329 176.094 0.031 0.000 0.996 365 V CA -0.354 61.965 62.300 0.032 0.000 0.928 365 V CB 0.451 32.293 31.823 0.031 0.000 1.169 365 V HN 1.110 nan 8.190 nan 0.000 0.475 366 K N 1.451 121.872 120.400 0.035 0.000 2.365 366 K HA -0.001 4.321 4.320 0.003 0.000 0.199 366 K C 0.378 177.002 176.600 0.040 0.000 1.045 366 K CA 0.923 57.230 56.287 0.033 0.000 0.962 366 K CB 0.101 32.623 32.500 0.038 0.000 0.759 366 K HN 0.696 nan 8.250 nan 0.000 0.469 367 N N -1.071 117.660 118.700 0.052 0.000 2.961 367 N HA 0.153 4.895 4.740 0.003 0.000 0.245 367 N C 0.216 175.761 175.510 0.058 0.000 1.404 367 N CA -0.829 52.259 53.050 0.064 0.000 0.880 367 N CB 0.170 38.731 38.487 0.123 0.000 1.461 367 N HN -0.125 nan 8.380 nan 0.000 0.510 368 I N -0.231 120.372 120.570 0.056 0.000 2.423 368 I HA -0.206 3.966 4.170 0.003 0.000 0.254 368 I C 2.203 178.346 176.117 0.043 0.000 1.151 368 I CA 1.650 62.976 61.300 0.043 0.000 1.421 368 I CB -0.573 37.449 38.000 0.037 0.000 1.079 368 I HN 0.754 nan 8.210 nan 0.000 0.431 369 A N 0.726 123.578 122.820 0.054 0.000 1.855 369 A HA -0.200 4.122 4.320 0.003 0.000 0.215 369 A C 2.281 179.883 177.584 0.029 0.000 1.191 369 A CA 1.551 53.607 52.037 0.032 0.000 0.613 369 A CB -0.507 18.499 19.000 0.009 0.000 0.829 369 A HN 0.397 nan 8.150 nan 0.000 0.442 370 E N -0.389 119.833 120.200 0.036 0.000 2.017 370 E HA -0.166 4.186 4.350 0.003 0.000 0.193 370 E C 2.081 178.699 176.600 0.029 0.000 0.997 370 E CA 1.029 57.447 56.400 0.031 0.000 0.804 370 E CB -0.312 29.410 29.700 0.036 0.000 0.757 370 E HN 0.489 nan 8.360 nan 0.000 0.448 371 L N 1.604 122.846 121.223 0.032 0.000 1.978 371 L HA -0.274 4.068 4.340 0.003 0.000 0.218 371 L C 2.399 179.285 176.870 0.027 0.000 1.075 371 L CA 2.021 56.878 54.840 0.028 0.000 0.767 371 L CB -0.642 41.434 42.059 0.027 0.000 0.890 371 L HN 0.099 nan 8.230 nan 0.000 0.434 372 R N 0.033 120.550 120.500 0.027 0.000 2.193 372 R HA -0.227 4.115 4.340 0.003 0.000 0.229 372 R C 2.273 178.590 176.300 0.028 0.000 1.110 372 R CA 1.582 57.699 56.100 0.027 0.000 0.988 372 R CB -0.079 30.238 30.300 0.028 0.000 0.871 372 R HN 0.363 nan 8.270 nan 0.000 0.458 373 K N -0.571 119.845 120.400 0.027 0.000 2.288 373 K HA -0.031 4.291 4.320 0.003 0.000 0.201 373 K C 1.327 177.939 176.600 0.021 0.000 1.048 373 K CA 0.968 57.269 56.287 0.024 0.000 0.956 373 K CB 0.391 32.904 32.500 0.021 0.000 0.746 373 K HN 0.050 nan 8.250 nan 0.000 0.461 374 V N 0.490 120.417 119.914 0.022 0.000 2.795 374 V HA -0.002 4.120 4.120 0.003 0.000 0.243 374 V C 1.564 177.671 176.094 0.021 0.000 1.069 374 V CA 0.629 62.941 62.300 0.020 0.000 1.089 374 V CB -0.134 31.701 31.823 0.021 0.000 0.756 374 V HN 0.216 nan 8.190 nan 0.000 0.471 375 L N 0.951 122.188 121.223 0.024 0.000 2.737 375 L HA 0.043 4.385 4.340 0.003 0.000 0.246 375 L C 1.472 178.358 176.870 0.026 0.000 1.153 375 L CA 1.090 55.945 54.840 0.026 0.000 0.920 375 L CB -0.500 41.575 42.059 0.027 0.000 1.090 375 L HN 0.443 nan 8.230 nan 0.000 0.430 376 D N -1.431 118.983 120.400 0.024 0.000 2.415 376 D HA -0.074 4.568 4.640 0.003 0.000 0.269 376 D C 2.011 178.322 176.300 0.018 0.000 1.099 376 D CA 0.862 54.876 54.000 0.023 0.000 0.865 376 D CB 0.416 41.231 40.800 0.025 0.000 1.359 376 D HN 0.092 nan 8.370 nan 0.000 0.506 377 S N 0.026 115.736 115.700 0.016 0.000 2.387 377 S HA -0.036 4.436 4.470 0.003 0.000 0.221 377 S C 0.997 175.604 174.600 0.012 0.000 1.041 377 S CA 0.200 58.407 58.200 0.012 0.000 0.959 377 S CB -0.471 62.736 63.200 0.011 0.000 0.843 377 S HN 0.276 nan 8.310 nan 0.000 0.488 378 K N 1.541 121.949 120.400 0.014 0.000 2.602 378 K HA 0.509 4.831 4.320 0.003 0.000 0.201 378 K C -2.843 173.766 176.600 0.016 0.000 1.070 378 K CA -1.660 54.635 56.287 0.013 0.000 1.026 378 K CB 1.107 33.614 32.500 0.011 0.000 1.534 378 K HN 0.071 nan 8.250 nan 0.000 0.560 379 P HA -0.089 nan 4.420 nan 0.000 0.252 379 P C 0.449 177.760 177.300 0.018 0.000 1.265 379 P CA 0.374 63.486 63.100 0.020 0.000 0.775 379 P CB 0.346 32.058 31.700 0.021 0.000 1.128 380 S N -1.735 113.974 115.700 0.015 0.000 2.288 380 S HA 0.033 4.505 4.470 0.003 0.000 0.191 380 S C 0.771 175.380 174.600 0.015 0.000 1.028 380 S CA 0.373 58.581 58.200 0.013 0.000 1.030 380 S CB -0.868 62.338 63.200 0.010 0.000 0.932 380 S HN -0.110 nan 8.310 nan 0.000 0.463 381 V N 2.675 122.596 119.914 0.013 0.000 2.427 381 V HA 0.667 4.788 4.120 0.003 0.000 0.286 381 V C -0.768 175.336 176.094 0.017 0.000 1.034 381 V CA -0.613 61.695 62.300 0.014 0.000 0.893 381 V CB 1.011 32.839 31.823 0.008 0.000 0.982 381 V HN 0.568 nan 8.190 nan 0.000 0.452 382 L N 5.144 126.380 121.223 0.023 0.000 2.404 382 L HA 0.880 5.222 4.340 0.003 0.000 0.272 382 L C -0.185 176.708 176.870 0.037 0.000 0.980 382 L CA -0.340 54.517 54.840 0.029 0.000 0.836 382 L CB 1.505 43.582 42.059 0.031 0.000 1.238 382 L HN 0.706 nan 8.230 nan 0.000 0.408 383 A N 5.988 128.835 122.820 0.044 0.000 2.363 383 A HA 0.619 4.941 4.320 0.003 0.000 0.296 383 A C -1.258 176.383 177.584 0.095 0.000 1.237 383 A CA -0.518 51.562 52.037 0.071 0.000 0.773 383 A CB 0.526 19.561 19.000 0.057 0.000 1.153 383 A HN 0.516 nan 8.150 nan 0.000 0.473 384 L N 2.811 124.090 121.223 0.094 0.000 2.433 384 L HA 0.117 4.459 4.340 0.003 0.000 0.284 384 L C -0.113 176.835 176.870 0.130 0.000 1.120 384 L CA 0.077 54.970 54.840 0.087 0.000 0.879 384 L CB -0.808 41.281 42.059 0.050 0.000 1.232 384 L HN 0.609 nan 8.230 nan 0.000 0.454 385 N N 4.403 123.208 118.700 0.175 0.000 2.950 385 N HA 0.084 4.826 4.740 0.003 0.000 0.313 385 N C 0.324 175.880 175.510 0.077 0.000 1.213 385 N CA 0.086 53.291 53.050 0.258 0.000 1.184 385 N CB -0.412 38.230 38.487 0.258 0.000 1.454 385 N HN 0.618 nan 8.380 nan 0.000 0.532 386 I N -1.623 118.940 120.570 -0.012 0.000 2.499 386 I HA 0.377 4.549 4.170 0.003 0.000 0.296 386 I C -0.452 175.603 176.117 -0.103 0.000 0.992 386 I CA -0.799 60.474 61.300 -0.043 0.000 1.297 386 I CB 1.335 39.312 38.000 -0.037 0.000 1.410 386 I HN 0.116 nan 8.210 nan 0.000 0.507 387 Q N 6.484 126.243 119.800 -0.067 0.000 2.589 387 Q HA 0.266 4.608 4.340 0.003 0.000 0.245 387 Q C -1.066 174.906 176.000 -0.047 0.000 0.931 387 Q CA -0.672 55.086 55.803 -0.075 0.000 0.730 387 Q CB 0.898 29.601 28.738 -0.058 0.000 1.315 387 Q HN 0.980 nan 8.270 nan 0.000 0.469 388 R N 0.904 121.374 120.500 -0.049 0.000 4.902 388 R HA 0.430 4.772 4.340 0.003 0.000 0.201 388 R C 0.627 176.909 176.300 -0.030 0.000 2.020 388 R CA 0.566 56.645 56.100 -0.035 0.000 1.674 388 R CB -0.636 29.643 30.300 -0.034 0.000 1.349 388 R HN 0.881 nan 8.270 nan 0.000 0.813 389 G N 0.780 109.564 108.800 -0.027 0.000 3.922 389 G HA2 -0.300 3.662 3.960 0.003 0.000 0.208 389 G HA3 -0.300 3.662 3.960 0.003 0.000 0.208 389 G C 0.343 175.229 174.900 -0.023 0.000 1.491 389 G CA 0.321 45.408 45.100 -0.022 0.000 1.017 389 G HN 0.474 nan 8.290 nan 0.000 0.603 390 D N 0.695 121.078 120.400 -0.029 0.000 3.161 390 D HA 0.193 4.835 4.640 0.003 0.000 0.287 390 D C 1.685 177.959 176.300 -0.043 0.000 1.343 390 D CA 1.006 54.989 54.000 -0.029 0.000 1.070 390 D CB -0.548 40.238 40.800 -0.023 0.000 1.188 390 D HN 0.797 nan 8.370 nan 0.000 0.409 391 S N 1.075 116.744 115.700 -0.051 0.000 2.673 391 S HA 0.071 4.543 4.470 0.003 0.000 0.308 391 S C 0.092 174.623 174.600 -0.115 0.000 1.246 391 S CA 0.065 58.220 58.200 -0.075 0.000 1.077 391 S CB 0.176 63.334 63.200 -0.069 0.000 0.814 391 S HN 0.050 nan 8.310 nan 0.000 0.503 392 T N 5.468 119.924 114.554 -0.163 0.000 3.331 392 T HA 0.403 4.755 4.350 0.003 0.000 0.381 392 T C 0.466 174.829 174.700 -0.561 0.000 1.656 392 T CA -0.634 61.301 62.100 -0.276 0.000 1.453 392 T CB -0.689 68.076 68.868 -0.172 0.000 1.066 392 T HN 0.734 nan 8.240 nan 0.000 0.655 393 I N -1.268 118.997 120.570 -0.508 0.000 3.078 393 I HA 0.670 4.842 4.170 0.003 0.000 0.318 393 I C -1.041 174.609 176.117 -0.780 0.000 1.016 393 I CA -1.378 59.591 61.300 -0.552 0.000 1.130 393 I CB 1.007 38.877 38.000 -0.217 0.000 1.397 393 I HN 0.220 nan 8.210 nan 0.000 0.570 394 Y N 2.935 123.238 120.300 0.005 0.000 2.609 394 Y HA 0.474 5.026 4.550 0.003 0.000 0.350 394 Y C -0.518 175.385 175.900 0.006 0.000 1.050 394 Y CA -0.831 57.272 58.100 0.005 0.000 1.290 394 Y CB 0.645 39.108 38.460 0.005 0.000 1.094 394 Y HN 0.252 nan 8.280 nan 0.000 0.583 395 L N 2.778 124.056 121.223 0.092 0.000 2.454 395 L HA 0.472 4.814 4.340 0.003 0.000 0.256 395 L C 0.485 177.396 176.870 0.070 0.000 1.136 395 L CA -0.722 54.156 54.840 0.064 0.000 0.804 395 L CB 0.795 42.872 42.059 0.029 0.000 1.181 395 L HN 0.517 nan 8.230 nan 0.000 0.469 396 L N 0.000 121.254 121.223 0.052 0.000 2.949 396 L HA 0.000 4.342 4.340 0.003 0.000 0.249 396 L CA 0.000 54.867 54.840 0.045 0.000 0.813 396 L CB 0.000 42.082 42.059 0.038 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502