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 3g1r_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLSAASHRIP LSDGNSIPII GLGTYSEPKS TPKGACATSV KVAIDTGYRH DATA SEQUENCE IDGAYIYQNE HEVGEAIREK IAEGKVRRED IFYCGKLWAT NHVPEMVRPT DATA SEQUENCE LERTLRVLQL DYVDLYIIEV PMAFKPGDEI YPRDENGKWL YHKSNLCATW DATA SEQUENCE EAMEACKDAG LVKSLGVSNF NRRQLELILN KPGLKHKPVS NQVECHPYFT DATA SEQUENCE QPKLLKFCQQ HDIVITAYSP LGTSRNPIWV NVSSPPLLKD ALLNSLGKRY DATA SEQUENCE NKTAAQIVLR FNIQRGVVVI PKSFNLERIK ENFQIFDFSL TEEEMKDIEA DATA SEQUENCE LNKNVRFVEL LMWRDHPEYP FHDEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.290 176.300 -0.017 0.000 2.045 2 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 2 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 3 L N 2.199 123.423 121.223 0.002 0.000 2.365 3 L HA 0.817 5.153 4.340 -0.007 0.000 0.273 3 L C 0.017 176.841 176.870 -0.078 0.000 1.000 3 L CA -0.701 54.140 54.840 0.003 0.000 0.819 3 L CB 1.898 44.054 42.059 0.162 0.000 1.284 3 L HN 0.564 nan 8.230 nan 0.000 0.418 4 S N 0.890 116.399 115.700 -0.318 0.000 2.661 4 S HA 0.687 5.153 4.470 -0.007 0.000 0.285 4 S C 0.616 174.692 174.600 -0.873 0.000 1.138 4 S CA -0.122 57.827 58.200 -0.419 0.000 0.855 4 S CB 1.769 64.867 63.200 -0.170 0.000 1.136 4 S HN 0.646 nan 8.310 nan 0.000 0.484 5 A N 0.977 123.428 122.820 -0.614 0.000 1.908 5 A HA 0.158 4.474 4.320 -0.007 0.000 0.218 5 A C 2.225 179.813 177.584 0.006 0.000 1.181 5 A CA 2.102 53.915 52.037 -0.373 0.000 0.627 5 A CB -1.569 17.469 19.000 0.064 0.000 0.818 5 A HN 1.479 nan 8.150 nan 0.000 0.445 6 A N -1.857 120.934 122.820 -0.047 0.000 2.016 6 A HA 0.310 4.625 4.320 -0.007 0.000 0.217 6 A C 1.331 178.842 177.584 -0.122 0.000 1.162 6 A CA 1.353 53.376 52.037 -0.023 0.000 0.662 6 A CB -0.190 18.799 19.000 -0.018 0.000 0.812 6 A HN 0.743 nan 8.150 nan 0.000 0.450 7 S N 0.216 115.804 115.700 -0.187 0.000 2.775 7 S HA 0.459 4.925 4.470 -0.007 0.000 0.277 7 S C -0.520 173.929 174.600 -0.252 0.000 1.156 7 S CA -0.564 57.492 58.200 -0.239 0.000 1.081 7 S CB 0.172 63.290 63.200 -0.136 0.000 1.054 7 S HN 0.569 nan 8.310 nan 0.000 0.482 8 H N 2.839 121.794 119.070 -0.193 0.000 2.907 8 H HA 0.402 4.953 4.556 -0.007 0.000 0.233 8 H C -0.406 174.883 175.328 -0.064 0.000 1.285 8 H CA -0.703 55.239 56.048 -0.177 0.000 0.981 8 H CB -0.212 29.350 29.762 -0.332 0.000 2.255 8 H HN 0.372 nan 8.280 nan 0.000 0.601 9 R N 1.894 122.324 120.500 -0.116 0.000 2.357 9 R HA 0.508 4.844 4.340 -0.007 0.000 0.296 9 R C 0.341 176.617 176.300 -0.039 0.000 1.052 9 R CA -0.523 55.532 56.100 -0.076 0.000 0.988 9 R CB 1.790 32.029 30.300 -0.101 0.000 1.025 9 R HN 0.414 nan 8.270 nan 0.000 0.469 10 I N -0.400 120.149 120.570 -0.036 0.000 2.693 10 I HA 0.631 4.797 4.170 -0.007 0.000 0.303 10 I C -2.479 173.620 176.117 -0.031 0.000 1.025 10 I CA -3.192 58.093 61.300 -0.026 0.000 1.086 10 I CB 2.295 40.285 38.000 -0.015 0.000 1.268 10 I HN 0.369 nan 8.210 nan 0.000 0.440 11 P HA 0.348 nan 4.420 nan 0.000 0.279 11 P C -1.004 176.298 177.300 0.004 0.000 1.239 11 P CA -0.186 62.910 63.100 -0.006 0.000 0.789 11 P CB 1.461 33.158 31.700 -0.004 0.000 0.933 12 L N 1.805 123.042 121.223 0.022 0.000 2.344 12 L HA 0.247 4.582 4.340 -0.007 0.000 0.272 12 L C 1.979 178.875 176.870 0.045 0.000 1.035 12 L CA -0.422 54.444 54.840 0.042 0.000 0.807 12 L CB 1.176 43.280 42.059 0.075 0.000 1.237 12 L HN 0.382 nan 8.230 nan 0.000 0.442 13 S N -1.022 114.709 115.700 0.051 0.000 2.474 13 S HA -0.145 4.321 4.470 -0.007 0.000 0.235 13 S C 0.969 175.604 174.600 0.058 0.000 0.997 13 S CA 0.931 59.159 58.200 0.047 0.000 0.949 13 S CB -0.390 62.840 63.200 0.049 0.000 0.766 13 S HN 0.824 nan 8.310 nan 0.000 0.517 14 D N 0.119 120.563 120.400 0.074 0.000 2.328 14 D HA 0.274 4.910 4.640 -0.007 0.000 0.226 14 D C 1.392 177.726 176.300 0.057 0.000 1.066 14 D CA 0.512 54.560 54.000 0.080 0.000 0.861 14 D CB -0.520 40.340 40.800 0.099 0.000 0.912 14 D HN 0.548 nan 8.370 nan 0.000 0.521 15 G N -0.063 108.764 108.800 0.045 0.000 2.217 15 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.246 15 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.246 15 G C 0.398 175.319 174.900 0.035 0.000 0.990 15 G CA 0.133 45.252 45.100 0.033 0.000 0.627 15 G HN 0.605 nan 8.290 nan 0.000 0.522 16 N N 0.867 119.598 118.700 0.052 0.000 2.366 16 N HA 0.681 5.417 4.740 -0.007 0.000 0.277 16 N C 0.454 176.006 175.510 0.070 0.000 1.275 16 N CA 0.571 53.664 53.050 0.072 0.000 0.964 16 N CB 1.118 39.671 38.487 0.110 0.000 1.167 16 N HN 0.940 nan 8.380 nan 0.000 0.568 17 S N -0.672 115.082 115.700 0.090 0.000 2.588 17 S HA 0.628 5.094 4.470 -0.007 0.000 0.275 17 S C -0.960 173.605 174.600 -0.058 0.000 1.130 17 S CA -0.919 57.293 58.200 0.020 0.000 0.855 17 S CB 0.942 64.141 63.200 -0.003 0.000 1.116 17 S HN 0.540 nan 8.310 nan 0.000 0.472 18 I N 1.376 121.805 120.570 -0.235 0.000 2.533 18 I HA 0.519 4.685 4.170 -0.007 0.000 0.290 18 I C -2.922 172.974 176.117 -0.368 0.000 1.056 18 I CA -2.793 58.105 61.300 -0.670 0.000 1.057 18 I CB 2.523 40.059 38.000 -0.775 0.000 1.240 18 I HN 0.443 nan 8.210 nan 0.000 0.423 19 P HA 0.132 nan 4.420 nan 0.000 0.267 19 P C 0.616 178.051 177.300 0.225 0.000 1.209 19 P CA 0.272 63.412 63.100 0.067 0.000 0.763 19 P CB 0.705 32.529 31.700 0.206 0.000 0.816 20 I N 3.538 124.287 120.570 0.299 0.000 2.916 20 I HA -0.023 4.143 4.170 -0.007 0.000 0.267 20 I C 0.780 177.002 176.117 0.174 0.000 1.263 20 I CA 0.694 62.108 61.300 0.190 0.000 1.471 20 I CB 0.126 38.215 38.000 0.148 0.000 1.089 20 I HN 0.285 nan 8.210 nan 0.000 0.468 21 I N 0.036 120.734 120.570 0.214 0.000 2.569 21 I HA 0.603 4.769 4.170 -0.007 0.000 0.296 21 I C -0.080 176.169 176.117 0.220 0.000 1.028 21 I CA -0.511 60.866 61.300 0.129 0.000 1.082 21 I CB 1.552 39.533 38.000 -0.032 0.000 1.264 21 I HN -0.065 nan 8.210 nan 0.000 0.429 22 G N 6.015 114.851 108.800 0.060 0.000 2.680 22 G HA2 0.537 4.493 3.960 -0.007 0.000 0.290 22 G HA3 0.537 4.493 3.960 -0.007 0.000 0.290 22 G C -2.023 173.005 174.900 0.213 0.000 1.355 22 G CA -0.771 44.301 45.100 -0.047 0.000 0.903 22 G HN 0.549 nan 8.290 nan 0.000 0.474 23 L N 1.525 122.879 121.223 0.218 0.000 2.265 23 L HA 0.677 5.012 4.340 -0.007 0.000 0.288 23 L C 0.882 177.824 176.870 0.121 0.000 1.058 23 L CA -0.188 54.717 54.840 0.109 0.000 0.809 23 L CB 0.705 42.694 42.059 -0.116 0.000 1.179 23 L HN 0.633 nan 8.230 nan 0.000 0.429 24 G N 2.138 111.017 108.800 0.131 0.000 2.467 24 G HA2 0.399 4.355 3.960 -0.007 0.000 0.257 24 G HA3 0.399 4.355 3.960 -0.007 0.000 0.257 24 G C 0.460 175.465 174.900 0.175 0.000 1.227 24 G CA 0.299 45.492 45.100 0.156 0.000 0.835 24 G HN 0.813 nan 8.290 nan 0.000 0.556 25 T N -1.664 113.031 114.554 0.234 0.000 3.111 25 T HA 0.145 4.491 4.350 -0.007 0.000 0.284 25 T C 0.121 174.879 174.700 0.097 0.000 0.983 25 T CA -0.430 61.842 62.100 0.288 0.000 0.900 25 T CB -0.340 68.768 68.868 0.400 0.000 1.132 25 T HN 0.397 nan 8.240 nan 0.000 0.531 26 Y N 2.516 122.633 120.300 -0.305 0.000 2.526 26 Y HA 0.533 5.078 4.550 -0.008 0.000 0.330 26 Y C 0.027 175.674 175.900 -0.423 0.000 1.156 26 Y CA -0.085 57.623 58.100 -0.653 0.000 1.419 26 Y CB 0.623 38.500 38.460 -0.972 0.000 1.250 26 Y HN 0.243 nan 8.280 nan 0.000 0.540 27 S N 4.888 119.821 115.700 -1.278 0.000 2.546 27 S HA 0.170 4.635 4.470 -0.007 0.000 0.272 27 S C -1.352 172.683 174.600 -0.941 0.000 1.140 27 S CA -0.976 56.677 58.200 -0.912 0.000 0.920 27 S CB 0.834 63.708 63.200 -0.543 0.000 1.083 27 S HN 0.798 nan 8.310 nan 0.000 0.476 28 E N 4.393 124.276 120.200 -0.528 0.000 2.614 28 E HA 0.040 4.385 4.350 -0.007 0.000 0.245 28 E C -1.727 174.773 176.600 -0.168 0.000 1.039 28 E CA -1.148 55.109 56.400 -0.238 0.000 0.948 28 E CB 0.588 30.282 29.700 -0.010 0.000 0.937 28 E HN 0.259 nan 8.360 nan 0.000 0.498 29 P HA -0.203 nan 4.420 nan 0.000 0.215 29 P C 0.850 178.142 177.300 -0.014 0.000 1.157 29 P CA 1.070 64.136 63.100 -0.058 0.000 0.868 29 P CB 0.229 31.922 31.700 -0.010 0.000 0.788 30 K N -0.176 120.230 120.400 0.010 0.000 2.147 30 K HA -0.053 4.263 4.320 -0.007 0.000 0.205 30 K C 1.862 178.471 176.600 0.015 0.000 1.049 30 K CA 1.875 58.175 56.287 0.021 0.000 0.936 30 K CB -0.638 31.884 32.500 0.037 0.000 0.722 30 K HN 0.281 nan 8.250 nan 0.000 0.446 31 S N -1.261 114.444 115.700 0.007 0.000 2.559 31 S HA 0.099 4.565 4.470 -0.007 0.000 0.226 31 S C 0.596 175.199 174.600 0.005 0.000 1.000 31 S CA -0.521 57.684 58.200 0.009 0.000 0.948 31 S CB 0.404 63.612 63.200 0.013 0.000 0.870 31 S HN -0.084 nan 8.310 nan 0.000 0.497 32 T N 5.730 120.282 114.554 -0.002 0.000 2.767 32 T HA 0.475 4.821 4.350 -0.007 0.000 0.288 32 T C -2.642 172.074 174.700 0.027 0.000 0.963 32 T CA -1.196 60.916 62.100 0.020 0.000 1.019 32 T CB 1.195 70.077 68.868 0.024 0.000 0.923 32 T HN 0.239 nan 8.240 nan 0.000 0.468 33 P HA 0.131 nan 4.420 nan 0.000 0.268 33 P C -0.286 177.016 177.300 0.004 0.000 1.204 33 P CA -0.524 62.585 63.100 0.014 0.000 0.768 33 P CB 0.594 32.300 31.700 0.009 0.000 0.842 34 K N 1.576 121.977 120.400 0.002 0.000 2.485 34 K HA 0.210 4.526 4.320 -0.007 0.000 0.277 34 K C 1.591 178.171 176.600 -0.033 0.000 0.990 34 K CA 0.836 57.122 56.287 -0.002 0.000 0.994 34 K CB -0.534 31.976 32.500 0.017 0.000 0.906 34 K HN 0.875 nan 8.250 nan 0.000 0.488 35 G N 0.878 109.640 108.800 -0.062 0.000 2.253 35 G HA2 -0.385 3.571 3.960 -0.007 0.000 0.251 35 G HA3 -0.385 3.571 3.960 -0.007 0.000 0.251 35 G C 1.151 175.943 174.900 -0.180 0.000 0.998 35 G CA 0.857 45.896 45.100 -0.101 0.000 0.621 35 G HN 0.660 nan 8.290 nan 0.000 0.524 36 A N -0.183 122.520 122.820 -0.196 0.000 1.902 36 A HA 0.042 4.358 4.320 -0.007 0.000 0.217 36 A C 2.748 179.876 177.584 -0.761 0.000 1.181 36 A CA 2.672 54.516 52.037 -0.323 0.000 0.623 36 A CB -1.227 17.693 19.000 -0.133 0.000 0.818 36 A HN 1.573 nan 8.150 nan 0.000 0.443 37 C N -0.725 118.108 119.300 -0.778 0.000 2.432 37 C HA 0.096 4.551 4.460 -0.007 0.000 0.277 37 C C 3.162 177.846 174.990 -0.511 0.000 1.249 37 C CA 1.269 59.741 59.018 -0.910 0.000 1.725 37 C CB -1.367 26.164 27.740 -0.349 0.000 2.028 37 C HN 0.691 nan 8.230 nan 0.000 0.477 38 A N -0.092 122.529 122.820 -0.331 0.000 1.883 38 A HA -0.179 4.137 4.320 -0.007 0.000 0.217 38 A C 2.314 179.768 177.584 -0.215 0.000 1.186 38 A CA 2.821 54.724 52.037 -0.225 0.000 0.624 38 A CB -1.480 17.423 19.000 -0.162 0.000 0.822 38 A HN 0.647 nan 8.150 nan 0.000 0.444 39 T N 0.041 114.453 114.554 -0.236 0.000 2.746 39 T HA -0.115 4.230 4.350 -0.007 0.000 0.267 39 T C 2.267 176.843 174.700 -0.206 0.000 1.039 39 T CA 1.745 63.732 62.100 -0.188 0.000 1.142 39 T CB -0.338 68.428 68.868 -0.170 0.000 0.866 39 T HN 0.505 nan 8.240 nan 0.000 0.444 40 S N 0.835 116.344 115.700 -0.319 0.000 2.368 40 S HA -0.071 4.395 4.470 -0.007 0.000 0.225 40 S C 2.325 176.800 174.600 -0.208 0.000 1.030 40 S CA 0.786 58.820 58.200 -0.276 0.000 0.999 40 S CB -0.467 62.468 63.200 -0.442 0.000 0.844 40 S HN 0.281 nan 8.310 nan 0.000 0.459 41 V N 1.963 121.755 119.914 -0.203 0.000 2.407 41 V HA -0.175 3.940 4.120 -0.007 0.000 0.248 41 V C 2.285 178.312 176.094 -0.111 0.000 1.055 41 V CA 1.557 63.779 62.300 -0.131 0.000 1.049 41 V CB -0.539 31.230 31.823 -0.089 0.000 0.662 41 V HN 0.415 nan 8.190 nan 0.000 0.455 42 K N -0.256 120.078 120.400 -0.110 0.000 2.026 42 K HA -0.129 4.187 4.320 -0.007 0.000 0.208 42 K C 2.115 178.670 176.600 -0.075 0.000 1.048 42 K CA 1.428 57.667 56.287 -0.079 0.000 0.929 42 K CB -0.426 32.029 32.500 -0.075 0.000 0.713 42 K HN 0.317 nan 8.250 nan 0.000 0.439 43 V N 1.481 121.340 119.914 -0.092 0.000 2.332 43 V HA -0.291 3.825 4.120 -0.007 0.000 0.248 43 V C 2.363 178.403 176.094 -0.090 0.000 1.055 43 V CA 2.084 64.340 62.300 -0.075 0.000 1.038 43 V CB -0.722 31.057 31.823 -0.072 0.000 0.651 43 V HN 0.381 nan 8.190 nan 0.000 0.450 44 A N -0.055 122.657 122.820 -0.180 0.000 1.883 44 A HA -0.207 4.109 4.320 -0.007 0.000 0.217 44 A C 2.180 179.729 177.584 -0.058 0.000 1.186 44 A CA 2.136 53.981 52.037 -0.320 0.000 0.624 44 A CB -0.582 18.011 19.000 -0.678 0.000 0.822 44 A HN 0.507 nan 8.150 nan 0.000 0.444 45 I N -0.137 120.412 120.570 -0.035 0.000 2.226 45 I HA -0.248 3.918 4.170 -0.007 0.000 0.245 45 I C 1.831 177.949 176.117 0.002 0.000 1.100 45 I CA 1.513 62.826 61.300 0.022 0.000 1.374 45 I CB -0.490 37.522 38.000 0.020 0.000 1.057 45 I HN 0.242 nan 8.210 nan 0.000 0.413 46 D N 0.358 120.750 120.400 -0.014 0.000 2.182 46 D HA -0.151 4.485 4.640 -0.007 0.000 0.201 46 D C 2.172 178.461 176.300 -0.018 0.000 0.986 46 D CA 1.479 55.472 54.000 -0.010 0.000 0.847 46 D CB -0.283 40.510 40.800 -0.011 0.000 0.942 46 D HN 0.286 nan 8.370 nan 0.000 0.467 47 T N -1.367 113.165 114.554 -0.036 0.000 2.985 47 T HA 0.185 4.530 4.350 -0.007 0.000 0.266 47 T C 1.541 176.047 174.700 -0.323 0.000 1.076 47 T CA 1.279 63.327 62.100 -0.086 0.000 1.135 47 T CB 0.358 69.222 68.868 -0.005 0.000 0.890 47 T HN 0.359 nan 8.240 nan 0.000 0.480 48 G N -0.374 108.231 108.800 -0.325 0.000 2.318 48 G HA2 -0.139 3.816 3.960 -0.007 0.000 0.172 48 G HA3 -0.139 3.816 3.960 -0.007 0.000 0.172 48 G C -0.140 174.576 174.900 -0.307 0.000 1.002 48 G CA -0.801 44.080 45.100 -0.364 0.000 0.697 48 G HN 0.419 nan 8.290 nan 0.000 0.483 49 Y N 1.167 121.190 120.300 -0.463 0.000 2.597 49 Y HA 0.489 5.035 4.550 -0.007 0.000 0.336 49 Y C 1.683 177.661 175.900 0.129 0.000 1.216 49 Y CA 0.245 58.334 58.100 -0.018 0.000 1.463 49 Y CB 0.644 39.108 38.460 0.007 0.000 1.303 49 Y HN -0.013 nan 8.280 nan 0.000 0.576 50 R N 1.382 122.132 120.500 0.415 0.000 2.572 50 R HA 0.096 4.431 4.340 -0.007 0.000 0.370 50 R C -0.799 175.756 176.300 0.424 0.000 1.005 50 R CA -0.105 56.190 56.100 0.324 0.000 1.146 50 R CB -0.010 30.417 30.300 0.212 0.000 1.390 50 R HN 0.794 nan 8.270 nan 0.000 0.553 51 H N 0.224 119.511 119.070 0.363 0.000 2.782 51 H HA 0.428 4.979 4.556 -0.007 0.000 0.347 51 H C -1.036 174.520 175.328 0.379 0.000 1.038 51 H CA -0.661 55.617 56.048 0.384 0.000 1.255 51 H CB 1.367 31.294 29.762 0.276 0.000 1.623 51 H HN -0.178 nan 8.280 nan 0.000 0.525 52 I N 4.170 125.122 120.570 0.637 0.000 2.465 52 I HA 0.141 4.307 4.170 -0.007 0.000 0.291 52 I C -0.478 175.901 176.117 0.436 0.000 1.014 52 I CA -0.516 61.044 61.300 0.433 0.000 1.093 52 I CB 1.591 39.848 38.000 0.428 0.000 1.267 52 I HN 0.738 nan 8.210 nan 0.000 0.431 53 D N 3.723 124.284 120.400 0.268 0.000 2.256 53 D HA 0.704 5.340 4.640 -0.007 0.000 0.240 53 D C -0.050 176.422 176.300 0.288 0.000 1.062 53 D CA -0.125 54.003 54.000 0.212 0.000 0.832 53 D CB 1.735 42.660 40.800 0.208 0.000 1.135 53 D HN 0.791 nan 8.370 nan 0.000 0.484 54 G N 1.378 110.281 108.800 0.172 0.000 2.827 54 G HA2 0.829 4.784 3.960 -0.007 0.000 0.296 54 G HA3 0.829 4.784 3.960 -0.007 0.000 0.296 54 G C -1.587 173.243 174.900 -0.116 0.000 1.362 54 G CA -0.484 44.794 45.100 0.297 0.000 0.809 54 G HN 0.801 nan 8.290 nan 0.000 0.522 55 A N -1.973 120.651 122.820 -0.328 0.000 2.583 55 A HA 0.532 4.848 4.320 -0.007 0.000 0.298 55 A C -0.170 177.301 177.584 -0.188 0.000 1.055 55 A CA -0.268 51.496 52.037 -0.455 0.000 0.714 55 A CB 0.419 18.736 19.000 -1.139 0.000 1.277 55 A HN 1.457 nan 8.150 nan 0.000 0.406 56 Y N 2.590 122.851 120.300 -0.065 0.000 2.151 56 Y HA -0.230 4.315 4.550 -0.008 0.000 0.284 56 Y C 1.950 177.844 175.900 -0.009 0.000 1.166 56 Y CA 2.885 60.992 58.100 0.013 0.000 1.163 56 Y CB -0.102 38.393 38.460 0.059 0.000 0.974 56 Y HN 0.692 nan 8.280 nan 0.000 0.511 57 I N -2.925 117.620 120.570 -0.040 0.000 3.176 57 I HA -0.193 3.972 4.170 -0.007 0.000 0.275 57 I C 1.013 177.171 176.117 0.068 0.000 1.298 57 I CA 0.865 62.097 61.300 -0.112 0.000 1.445 57 I CB -0.742 37.062 38.000 -0.326 0.000 1.075 57 I HN 0.043 nan 8.210 nan 0.000 0.482 58 Y N 2.020 122.310 120.300 -0.016 0.000 2.561 58 Y HA 0.028 4.575 4.550 -0.006 0.000 0.291 58 Y C 1.358 177.238 175.900 -0.032 0.000 1.141 58 Y CA -0.375 57.775 58.100 0.084 0.000 1.303 58 Y CB -0.563 37.989 38.460 0.155 0.000 1.015 58 Y HN 0.415 nan 8.280 nan 0.000 0.547 59 Q N -0.694 119.116 119.800 0.016 0.000 2.342 59 Q HA -0.238 4.097 4.340 -0.007 0.000 0.196 59 Q C 0.007 176.019 176.000 0.020 0.000 0.629 59 Q CA 1.333 57.102 55.803 -0.057 0.000 1.365 59 Q CB -2.432 26.298 28.738 -0.014 0.000 1.406 59 Q HN 0.724 nan 8.270 nan 0.000 0.840 60 N N -0.881 117.813 118.700 -0.010 0.000 2.241 60 N HA 0.134 4.870 4.740 -0.007 0.000 0.238 60 N C 0.879 176.239 175.510 -0.251 0.000 1.244 60 N CA 0.338 53.272 53.050 -0.193 0.000 0.880 60 N CB 0.217 38.652 38.487 -0.087 0.000 1.179 60 N HN 0.260 nan 8.380 nan 0.000 0.513 61 E N 0.868 121.023 120.200 -0.076 0.000 2.153 61 E HA -0.251 4.095 4.350 -0.007 0.000 0.194 61 E C 1.462 178.007 176.600 -0.091 0.000 0.988 61 E CA 1.238 57.626 56.400 -0.021 0.000 0.811 61 E CB -0.114 29.641 29.700 0.092 0.000 0.746 61 E HN 0.618 nan 8.360 nan 0.000 0.466 62 H N -0.262 118.787 119.070 -0.035 0.000 2.423 62 H HA -0.041 4.511 4.556 -0.007 0.000 0.297 62 H C 1.452 176.743 175.328 -0.062 0.000 1.075 62 H CA 1.273 57.294 56.048 -0.045 0.000 1.342 62 H CB -0.282 29.462 29.762 -0.031 0.000 1.395 62 H HN 0.295 nan 8.280 nan 0.000 0.530 63 E N 0.874 120.711 120.200 -0.605 0.000 2.106 63 E HA -0.065 4.281 4.350 -0.007 0.000 0.192 63 E C 2.551 179.027 176.600 -0.207 0.000 0.984 63 E CA 0.993 57.186 56.400 -0.346 0.000 0.806 63 E CB 0.175 29.641 29.700 -0.390 0.000 0.750 63 E HN 0.248 nan 8.360 nan 0.000 0.458 64 V N 1.030 120.831 119.914 -0.189 0.000 2.295 64 V HA -0.215 3.900 4.120 -0.007 0.000 0.246 64 V C 2.403 178.391 176.094 -0.176 0.000 1.049 64 V CA 2.090 64.304 62.300 -0.144 0.000 1.024 64 V CB -0.992 30.759 31.823 -0.120 0.000 0.648 64 V HN 0.402 nan 8.190 nan 0.000 0.447 65 G N -0.738 107.943 108.800 -0.200 0.000 2.418 65 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.217 65 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.217 65 G C 1.444 176.277 174.900 -0.112 0.000 1.158 65 G CA 0.925 45.920 45.100 -0.176 0.000 0.771 65 G HN 0.573 nan 8.290 nan 0.000 0.545 66 E N 0.466 120.614 120.200 -0.087 0.000 2.058 66 E HA -0.088 4.258 4.350 -0.007 0.000 0.194 66 E C 2.913 179.471 176.600 -0.069 0.000 0.997 66 E CA 1.003 57.365 56.400 -0.062 0.000 0.801 66 E CB -0.198 29.473 29.700 -0.047 0.000 0.746 66 E HN 0.421 nan 8.360 nan 0.000 0.450 67 A N 0.893 123.662 122.820 -0.085 0.000 1.898 67 A HA -0.139 4.177 4.320 -0.007 0.000 0.216 67 A C 2.175 179.724 177.584 -0.060 0.000 1.181 67 A CA 0.959 52.950 52.037 -0.076 0.000 0.620 67 A CB -0.507 18.438 19.000 -0.091 0.000 0.819 67 A HN 0.132 nan 8.150 nan 0.000 0.442 68 I N -0.826 119.703 120.570 -0.067 0.000 2.179 68 I HA -0.275 3.891 4.170 -0.007 0.000 0.242 68 I C 2.781 178.868 176.117 -0.051 0.000 1.088 68 I CA 1.448 62.717 61.300 -0.053 0.000 1.357 68 I CB -0.335 37.619 38.000 -0.078 0.000 1.051 68 I HN 0.288 nan 8.210 nan 0.000 0.409 69 R N 0.316 120.778 120.500 -0.064 0.000 2.092 69 R HA -0.198 4.137 4.340 -0.007 0.000 0.231 69 R C 2.212 178.489 176.300 -0.038 0.000 1.119 69 R CA 1.380 57.448 56.100 -0.053 0.000 0.970 69 R CB -0.288 29.977 30.300 -0.058 0.000 0.864 69 R HN 0.442 nan 8.270 nan 0.000 0.440 70 E N 0.872 121.049 120.200 -0.039 0.000 2.072 70 E HA -0.170 4.176 4.350 -0.007 0.000 0.191 70 E C 1.509 178.095 176.600 -0.024 0.000 0.985 70 E CA 0.994 57.375 56.400 -0.031 0.000 0.801 70 E CB 0.273 29.951 29.700 -0.035 0.000 0.750 70 E HN 0.015 nan 8.360 nan 0.000 0.452 71 K N 0.437 120.822 120.400 -0.023 0.000 2.148 71 K HA -0.076 4.240 4.320 -0.007 0.000 0.204 71 K C 2.118 178.713 176.600 -0.007 0.000 1.050 71 K CA 0.739 57.018 56.287 -0.013 0.000 0.942 71 K CB -0.206 32.289 32.500 -0.008 0.000 0.724 71 K HN 0.328 nan 8.250 nan 0.000 0.446 72 I N 0.771 121.334 120.570 -0.011 0.000 2.252 72 I HA -0.229 3.937 4.170 -0.007 0.000 0.245 72 I C 2.332 178.444 176.117 -0.008 0.000 1.102 72 I CA 0.997 62.293 61.300 -0.007 0.000 1.385 72 I CB -0.287 37.704 38.000 -0.015 0.000 1.064 72 I HN 0.017 nan 8.210 nan 0.000 0.414 73 A N 1.088 123.900 122.820 -0.013 0.000 1.933 73 A HA -0.224 4.092 4.320 -0.007 0.000 0.218 73 A C 2.123 179.703 177.584 -0.008 0.000 1.175 73 A CA 1.786 53.816 52.037 -0.011 0.000 0.628 73 A CB -0.664 18.327 19.000 -0.015 0.000 0.814 73 A HN 0.647 nan 8.150 nan 0.000 0.444 74 E N -1.212 118.983 120.200 -0.008 0.000 2.502 74 E HA 0.306 4.652 4.350 -0.007 0.000 0.194 74 E C 1.034 177.634 176.600 -0.001 0.000 1.062 74 E CA 0.574 56.971 56.400 -0.006 0.000 0.867 74 E CB -0.459 29.236 29.700 -0.007 0.000 0.888 74 E HN 0.764 nan 8.360 nan 0.000 0.510 75 G N 1.916 110.716 108.800 0.000 0.000 2.179 75 G HA2 -0.402 3.554 3.960 -0.007 0.000 0.260 75 G HA3 -0.402 3.554 3.960 -0.007 0.000 0.260 75 G C 0.999 175.904 174.900 0.008 0.000 0.977 75 G CA 0.578 45.680 45.100 0.004 0.000 0.641 75 G HN 0.320 nan 8.290 nan 0.000 0.533 76 K N 0.536 120.940 120.400 0.007 0.000 2.057 76 K HA 0.211 4.526 4.320 -0.007 0.000 0.207 76 K C 1.316 177.927 176.600 0.018 0.000 1.049 76 K CA 2.179 58.473 56.287 0.011 0.000 0.931 76 K CB -0.122 32.383 32.500 0.008 0.000 0.714 76 K HN 1.348 nan 8.250 nan 0.000 0.440 77 V N -2.434 117.491 119.914 0.019 0.000 3.159 77 V HA 0.589 4.705 4.120 -0.007 0.000 0.308 77 V C -0.820 175.289 176.094 0.025 0.000 1.190 77 V CA -1.367 60.950 62.300 0.028 0.000 1.037 77 V CB 1.962 33.809 31.823 0.039 0.000 1.060 77 V HN 0.032 nan 8.190 nan 0.000 0.437 78 R N 0.213 120.732 120.500 0.032 0.000 2.674 78 R HA 0.571 4.907 4.340 -0.007 0.000 0.266 78 R C 1.014 177.339 176.300 0.042 0.000 1.016 78 R CA -0.849 55.270 56.100 0.032 0.000 1.062 78 R CB 0.988 31.310 30.300 0.035 0.000 1.142 78 R HN 0.833 nan 8.270 nan 0.000 0.517 79 R N 1.520 122.042 120.500 0.037 0.000 2.117 79 R HA -0.192 4.144 4.340 -0.007 0.000 0.243 79 R C 0.850 177.207 176.300 0.095 0.000 1.143 79 R CA 2.013 58.135 56.100 0.037 0.000 0.968 79 R CB -0.140 30.173 30.300 0.022 0.000 0.863 79 R HN 0.656 nan 8.270 nan 0.000 0.444 80 E N 0.117 120.385 120.200 0.113 0.000 2.418 80 E HA -0.073 4.273 4.350 -0.007 0.000 0.197 80 E C 0.905 177.576 176.600 0.118 0.000 1.026 80 E CA 1.087 57.567 56.400 0.134 0.000 0.862 80 E CB 0.002 29.760 29.700 0.097 0.000 0.799 80 E HN 0.416 nan 8.360 nan 0.000 0.518 81 D N -0.122 120.336 120.400 0.097 0.000 2.348 81 D HA 0.016 4.652 4.640 -0.007 0.000 0.211 81 D C 0.193 176.573 176.300 0.134 0.000 0.998 81 D CA 0.392 54.449 54.000 0.094 0.000 0.873 81 D CB 0.513 41.353 40.800 0.067 0.000 0.925 81 D HN 0.125 nan 8.370 nan 0.000 0.524 82 I N 0.802 121.460 120.570 0.148 0.000 2.412 82 I HA 0.236 4.402 4.170 -0.007 0.000 0.296 82 I C -0.564 175.703 176.117 0.249 0.000 0.987 82 I CA -0.830 60.584 61.300 0.191 0.000 1.180 82 I CB 1.312 39.389 38.000 0.128 0.000 1.340 82 I HN -0.234 nan 8.210 nan 0.000 0.455 83 F N 7.984 128.028 119.950 0.156 0.000 2.347 83 F HA 0.363 4.887 4.527 -0.005 0.000 0.366 83 F C -0.959 174.968 175.800 0.212 0.000 1.107 83 F CA -0.686 57.388 58.000 0.123 0.000 1.058 83 F CB 0.765 39.762 39.000 -0.006 0.000 1.236 83 F HN 0.349 nan 8.300 nan 0.000 0.456 84 Y N 6.672 126.924 120.300 -0.081 0.000 2.331 84 Y HA 0.494 5.040 4.550 -0.006 0.000 0.338 84 Y C -0.929 174.945 175.900 -0.044 0.000 0.992 84 Y CA -1.366 56.760 58.100 0.043 0.000 1.121 84 Y CB 0.988 39.443 38.460 -0.008 0.000 1.184 84 Y HN 0.724 nan 8.280 nan 0.000 0.469 85 C N 6.406 125.308 119.300 -0.665 0.000 2.303 85 C HA 0.932 5.388 4.460 -0.007 0.000 0.326 85 C C 0.479 174.942 174.990 -0.878 0.000 1.285 85 C CA 0.170 58.899 59.018 -0.482 0.000 1.675 85 C CB -0.891 26.872 27.740 0.037 0.000 2.289 85 C HN 1.094 nan 8.230 nan 0.000 0.512 86 G N 4.279 112.872 108.800 -0.345 0.000 2.644 86 G HA2 0.741 4.696 3.960 -0.007 0.000 0.307 86 G HA3 0.741 4.696 3.960 -0.007 0.000 0.307 86 G C -1.698 173.253 174.900 0.085 0.000 1.250 86 G CA -0.568 44.542 45.100 0.017 0.000 0.996 86 G HN 0.799 nan 8.290 nan 0.000 0.489 87 K N -0.434 119.995 120.400 0.049 0.000 2.498 87 K HA 0.370 4.686 4.320 -0.007 0.000 0.254 87 K C -1.691 174.795 176.600 -0.189 0.000 0.933 87 K CA -0.830 55.340 56.287 -0.196 0.000 0.806 87 K CB 2.925 35.378 32.500 -0.078 0.000 1.301 87 K HN 0.301 nan 8.250 nan 0.000 0.432 88 L N 3.574 124.543 121.223 -0.425 0.000 2.261 88 L HA 0.294 4.630 4.340 -0.007 0.000 0.289 88 L C -0.370 176.561 176.870 0.103 0.000 1.059 88 L CA -0.172 54.578 54.840 -0.149 0.000 0.816 88 L CB 0.288 42.168 42.059 -0.298 0.000 1.191 88 L HN 0.647 nan 8.230 nan 0.000 0.431 89 W N 5.092 126.384 121.300 -0.013 0.000 2.093 89 W HA 0.248 4.902 4.660 -0.008 0.000 0.352 89 W C 0.941 177.425 176.519 -0.057 0.000 1.294 89 W CA -0.276 57.046 57.345 -0.038 0.000 1.290 89 W CB 1.337 30.783 29.460 -0.024 0.000 1.149 89 W HN 0.789 nan 8.180 nan 0.000 0.606 90 A N 1.461 123.292 122.820 -1.648 0.000 1.986 90 A HA -0.279 4.036 4.320 -0.007 0.000 0.220 90 A C 1.802 178.785 177.584 -1.002 0.000 1.171 90 A CA 2.627 53.580 52.037 -1.807 0.000 0.640 90 A CB -1.359 15.882 19.000 -2.931 0.000 0.811 90 A HN 0.711 nan 8.150 nan 0.000 0.451 91 T N -3.097 111.099 114.554 -0.597 0.000 3.160 91 T HA 0.055 4.401 4.350 -0.007 0.000 0.257 91 T C 0.465 175.143 174.700 -0.037 0.000 1.147 91 T CA 1.043 63.077 62.100 -0.110 0.000 1.064 91 T CB -0.416 68.542 68.868 0.151 0.000 0.949 91 T HN 0.485 nan 8.240 nan 0.000 0.526 92 N N 0.164 118.859 118.700 -0.009 0.000 2.416 92 N HA 0.251 4.987 4.740 -0.007 0.000 0.267 92 N C 0.587 176.173 175.510 0.127 0.000 1.294 92 N CA -0.396 52.694 53.050 0.068 0.000 0.891 92 N CB 0.084 38.631 38.487 0.100 0.000 1.238 92 N HN 0.489 nan 8.380 nan 0.000 0.508 93 H N -0.725 118.291 119.070 -0.089 0.000 2.535 93 H HA 0.148 4.699 4.556 -0.008 0.000 0.273 93 H C 0.120 175.444 175.328 -0.008 0.000 0.983 93 H CA 0.052 56.069 56.048 -0.052 0.000 1.238 93 H CB 0.753 30.476 29.762 -0.066 0.000 1.412 93 H HN -0.007 nan 8.280 nan 0.000 0.562 94 V N 3.369 123.336 119.914 0.087 0.000 2.557 94 V HA -0.087 4.029 4.120 -0.007 0.000 0.301 94 V C -1.260 174.861 176.094 0.045 0.000 1.026 94 V CA -0.445 61.888 62.300 0.055 0.000 1.137 94 V CB 1.170 32.984 31.823 -0.015 0.000 0.917 94 V HN 0.205 nan 8.190 nan 0.000 0.484 95 P HA -0.158 nan 4.420 nan 0.000 0.216 95 P C 1.320 178.630 177.300 0.018 0.000 1.153 95 P CA 1.090 64.209 63.100 0.031 0.000 0.858 95 P CB 0.264 31.987 31.700 0.037 0.000 0.789 96 E N -1.680 118.531 120.200 0.019 0.000 2.333 96 E HA -0.077 4.269 4.350 -0.007 0.000 0.198 96 E C 1.771 178.373 176.600 0.004 0.000 1.007 96 E CA 1.004 57.410 56.400 0.010 0.000 0.845 96 E CB -0.750 28.957 29.700 0.012 0.000 0.766 96 E HN 0.343 nan 8.360 nan 0.000 0.507 97 M N -0.871 118.734 119.600 0.008 0.000 2.510 97 M HA 0.006 4.482 4.480 -0.007 0.000 0.256 97 M C 1.649 177.958 176.300 0.014 0.000 1.132 97 M CA 0.181 55.485 55.300 0.006 0.000 1.105 97 M CB 0.447 33.051 32.600 0.007 0.000 1.375 97 M HN -0.013 nan 8.290 nan 0.000 0.477 98 V N 0.798 120.723 119.914 0.018 0.000 2.261 98 V HA -0.294 3.822 4.120 -0.007 0.000 0.246 98 V C 2.413 178.524 176.094 0.027 0.000 1.047 98 V CA 2.154 64.477 62.300 0.039 0.000 1.015 98 V CB -0.755 31.079 31.823 0.018 0.000 0.642 98 V HN 0.495 nan 8.190 nan 0.000 0.446 99 R N 0.471 120.965 120.500 -0.011 0.000 2.073 99 R HA -0.142 4.194 4.340 -0.007 0.000 0.234 99 R C -0.068 176.200 176.300 -0.053 0.000 1.134 99 R CA 1.941 58.015 56.100 -0.043 0.000 0.952 99 R CB -1.333 28.940 30.300 -0.045 0.000 0.850 99 R HN 0.427 nan 8.270 nan 0.000 0.433 100 P HA -0.079 nan 4.420 nan 0.000 0.216 100 P C 0.832 178.094 177.300 -0.063 0.000 1.150 100 P CA 1.593 64.664 63.100 -0.048 0.000 0.837 100 P CB -0.035 31.645 31.700 -0.034 0.000 0.786 101 T N -0.128 114.403 114.554 -0.039 0.000 2.777 101 T HA -0.121 4.225 4.350 -0.007 0.000 0.266 101 T C 1.657 176.320 174.700 -0.062 0.000 1.040 101 T CA 0.908 62.984 62.100 -0.039 0.000 1.141 101 T CB -0.886 68.011 68.868 0.047 0.000 0.868 101 T HN 0.004 nan 8.240 nan 0.000 0.444 102 L N 1.566 122.732 121.223 -0.095 0.000 2.046 102 L HA -0.024 4.312 4.340 -0.007 0.000 0.208 102 L C 2.237 178.974 176.870 -0.222 0.000 1.077 102 L CA 1.790 56.437 54.840 -0.321 0.000 0.747 102 L CB -0.722 41.029 42.059 -0.513 0.000 0.896 102 L HN 0.249 nan 8.230 nan 0.000 0.432 103 E N -0.695 119.414 120.200 -0.151 0.000 2.118 103 E HA -0.281 4.065 4.350 -0.007 0.000 0.195 103 E C 2.277 178.816 176.600 -0.102 0.000 0.992 103 E CA 1.194 57.526 56.400 -0.113 0.000 0.804 103 E CB -0.222 29.427 29.700 -0.084 0.000 0.741 103 E HN 0.460 nan 8.360 nan 0.000 0.458 104 R N 0.514 120.942 120.500 -0.120 0.000 2.073 104 R HA -0.132 4.203 4.340 -0.007 0.000 0.234 104 R C 2.182 178.424 176.300 -0.097 0.000 1.134 104 R CA 1.793 57.813 56.100 -0.135 0.000 0.952 104 R CB -0.283 29.869 30.300 -0.247 0.000 0.850 104 R HN 0.047 nan 8.270 nan 0.000 0.433 105 T N 1.476 115.974 114.554 -0.094 0.000 2.759 105 T HA -0.094 4.252 4.350 -0.007 0.000 0.269 105 T C 1.736 176.424 174.700 -0.020 0.000 1.042 105 T CA 1.368 63.475 62.100 0.011 0.000 1.140 105 T CB -0.079 68.823 68.868 0.057 0.000 0.864 105 T HN 0.192 nan 8.240 nan 0.000 0.455 106 L N 0.190 121.370 121.223 -0.073 0.000 2.093 106 L HA -0.053 4.283 4.340 -0.007 0.000 0.208 106 L C 2.875 179.710 176.870 -0.059 0.000 1.085 106 L CA 1.257 56.049 54.840 -0.081 0.000 0.755 106 L CB -0.457 41.547 42.059 -0.092 0.000 0.904 106 L HN 0.153 nan 8.230 nan 0.000 0.435 107 R N -0.445 120.029 120.500 -0.043 0.000 2.073 107 R HA -0.134 4.202 4.340 -0.007 0.000 0.234 107 R C 2.282 178.580 176.300 -0.003 0.000 1.134 107 R CA 1.352 57.437 56.100 -0.025 0.000 0.952 107 R CB -0.616 29.671 30.300 -0.020 0.000 0.850 107 R HN 0.173 nan 8.270 nan 0.000 0.433 108 V N 1.651 121.583 119.914 0.031 0.000 2.287 108 V HA -0.239 3.877 4.120 -0.007 0.000 0.248 108 V C 2.265 178.377 176.094 0.029 0.000 1.053 108 V CA 1.737 64.084 62.300 0.080 0.000 1.027 108 V CB -0.365 31.574 31.823 0.193 0.000 0.646 108 V HN 0.290 nan 8.190 nan 0.000 0.447 109 L N -1.011 120.193 121.223 -0.032 0.000 2.291 109 L HA -0.045 4.291 4.340 -0.007 0.000 0.214 109 L C 1.225 178.037 176.870 -0.097 0.000 1.120 109 L CA 0.617 55.392 54.840 -0.109 0.000 0.799 109 L CB -0.490 41.448 42.059 -0.202 0.000 0.925 109 L HN 0.431 nan 8.230 nan 0.000 0.446 110 Q N 0.269 120.028 119.800 -0.069 0.000 2.453 110 Q HA -0.191 4.145 4.340 -0.007 0.000 0.294 110 Q C -0.743 175.202 176.000 -0.092 0.000 1.295 110 Q CA 0.430 56.193 55.803 -0.066 0.000 0.853 110 Q CB -1.705 27.004 28.738 -0.049 0.000 1.193 110 Q HN 0.453 nan 8.270 nan 0.000 0.461 111 L N -0.999 120.152 121.223 -0.120 0.000 2.333 111 L HA 0.374 4.709 4.340 -0.007 0.000 0.263 111 L C 0.828 177.616 176.870 -0.136 0.000 1.014 111 L CA -1.001 53.741 54.840 -0.163 0.000 0.820 111 L CB 1.344 43.251 42.059 -0.253 0.000 1.352 111 L HN -0.054 nan 8.230 nan 0.000 0.421 112 D N -0.149 120.174 120.400 -0.128 0.000 2.289 112 D HA 0.027 4.662 4.640 -0.007 0.000 0.207 112 D C -0.555 175.781 176.300 0.060 0.000 0.966 112 D CA 1.303 55.297 54.000 -0.011 0.000 0.868 112 D CB 0.341 41.191 40.800 0.084 0.000 0.943 112 D HN 0.421 nan 8.370 nan 0.000 0.514 113 Y N -1.705 118.553 120.300 -0.070 0.000 2.656 113 Y HA 0.484 5.029 4.550 -0.008 0.000 0.334 113 Y C -0.910 174.948 175.900 -0.070 0.000 1.179 113 Y CA -1.707 56.341 58.100 -0.087 0.000 1.050 113 Y CB 0.882 39.291 38.460 -0.086 0.000 1.308 113 Y HN -0.236 nan 8.280 nan 0.000 0.456 114 V N -1.287 118.671 119.914 0.074 0.000 2.732 114 V HA 0.521 4.637 4.120 -0.007 0.000 0.310 114 V C -0.424 175.732 176.094 0.104 0.000 1.053 114 V CA -0.412 61.922 62.300 0.055 0.000 0.957 114 V CB 1.870 33.747 31.823 0.090 0.000 1.018 114 V HN 0.950 nan 8.190 nan 0.000 0.452 115 D N 1.541 121.880 120.400 -0.102 0.000 2.162 115 D HA 0.171 4.807 4.640 -0.007 0.000 0.203 115 D C 0.084 176.137 176.300 -0.412 0.000 0.967 115 D CA 1.245 55.028 54.000 -0.362 0.000 0.840 115 D CB 0.191 40.397 40.800 -0.991 0.000 0.972 115 D HN 0.453 nan 8.370 nan 0.000 0.482 116 L N -0.279 120.739 121.223 -0.342 0.000 2.464 116 L HA 0.427 4.763 4.340 -0.007 0.000 0.266 116 L C -2.142 174.762 176.870 0.057 0.000 0.965 116 L CA -1.091 53.694 54.840 -0.092 0.000 0.833 116 L CB 1.694 43.770 42.059 0.029 0.000 1.296 116 L HN -0.149 nan 8.230 nan 0.000 0.405 117 Y N 5.855 126.111 120.300 -0.073 0.000 2.361 117 Y HA 0.750 5.297 4.550 -0.005 0.000 0.337 117 Y C -0.665 175.215 175.900 -0.034 0.000 0.965 117 Y CA -1.249 56.814 58.100 -0.061 0.000 1.091 117 Y CB 1.496 39.911 38.460 -0.075 0.000 1.182 117 Y HN 0.600 nan 8.280 nan 0.000 0.450 118 I N 3.985 124.367 120.570 -0.314 0.000 2.689 118 I HA 0.574 4.740 4.170 -0.007 0.000 0.299 118 I C -1.034 174.906 176.117 -0.296 0.000 1.059 118 I CA -1.157 60.021 61.300 -0.203 0.000 1.055 118 I CB 2.381 40.346 38.000 -0.059 0.000 1.243 118 I HN 0.465 nan 8.210 nan 0.000 0.425 119 I N 3.875 124.340 120.570 -0.175 0.000 2.505 119 I HA 0.032 4.198 4.170 -0.007 0.000 0.287 119 I C 1.319 177.447 176.117 0.019 0.000 1.104 119 I CA 0.401 61.634 61.300 -0.112 0.000 1.387 119 I CB 0.823 38.803 38.000 -0.033 0.000 1.404 119 I HN 0.850 nan 8.210 nan 0.000 0.528 120 E N 5.631 125.873 120.200 0.070 0.000 2.106 120 E HA -0.087 4.259 4.350 -0.007 0.000 0.192 120 E C 0.128 176.850 176.600 0.203 0.000 0.984 120 E CA 0.817 57.317 56.400 0.166 0.000 0.806 120 E CB 0.486 30.375 29.700 0.314 0.000 0.750 120 E HN 0.577 nan 8.360 nan 0.000 0.458 121 V N -3.807 116.168 119.914 0.102 0.000 3.114 121 V HA 0.362 4.478 4.120 -0.007 0.000 0.308 121 V C -2.407 173.698 176.094 0.017 0.000 1.168 121 V CA -1.573 60.721 62.300 -0.010 0.000 1.015 121 V CB 1.758 33.369 31.823 -0.355 0.000 1.050 121 V HN -0.147 nan 8.190 nan 0.000 0.433 122 P HA 0.132 nan 4.420 nan 0.000 0.241 122 P C 0.352 177.424 177.300 -0.379 0.000 1.191 122 P CA 0.515 63.338 63.100 -0.463 0.000 0.771 122 P CB 0.247 31.343 31.700 -1.007 0.000 0.929 123 M N 0.482 119.694 119.600 -0.647 0.000 2.120 123 M HA 0.420 4.895 4.480 -0.007 0.000 0.354 123 M C 0.289 175.945 176.300 -1.073 0.000 1.287 123 M CA -0.615 54.035 55.300 -1.082 0.000 1.103 123 M CB 1.481 33.175 32.600 -1.510 0.000 1.623 123 M HN -0.152 nan 8.290 nan 0.000 0.471 124 A N 5.082 127.578 122.820 -0.541 0.000 2.328 124 A HA 0.705 5.021 4.320 -0.007 0.000 0.284 124 A C -0.832 176.810 177.584 0.097 0.000 1.160 124 A CA -0.359 51.404 52.037 -0.456 0.000 0.818 124 A CB 0.272 19.269 19.000 -0.005 0.000 1.087 124 A HN 0.844 nan 8.150 nan 0.000 0.504 125 F N 0.890 120.648 119.950 -0.321 0.000 2.497 125 F HA 0.378 4.901 4.527 -0.007 0.000 0.331 125 F C 0.915 176.722 175.800 0.012 0.000 1.060 125 F CA -1.200 56.768 58.000 -0.053 0.000 0.989 125 F CB 1.473 40.378 39.000 -0.157 0.000 1.245 125 F HN 0.539 nan 8.300 nan 0.000 0.486 126 K N 2.753 123.321 120.400 0.280 0.000 2.472 126 K HA 0.084 4.399 4.320 -0.007 0.000 0.280 126 K C -2.474 174.166 176.600 0.066 0.000 1.028 126 K CA -1.228 55.147 56.287 0.147 0.000 1.045 126 K CB 0.397 32.980 32.500 0.137 0.000 0.902 126 K HN 0.084 nan 8.250 nan 0.000 0.478 127 P HA 0.052 nan 4.420 nan 0.000 0.265 127 P C -0.418 176.901 177.300 0.033 0.000 1.187 127 P CA 0.186 63.267 63.100 -0.032 0.000 0.766 127 P CB 0.831 32.473 31.700 -0.097 0.000 0.820 128 G N 1.765 110.600 108.800 0.058 0.000 2.352 128 G HA2 0.007 3.963 3.960 -0.007 0.000 0.302 128 G HA3 0.007 3.963 3.960 -0.007 0.000 0.302 128 G C -0.177 174.781 174.900 0.097 0.000 1.370 128 G CA -0.559 44.583 45.100 0.070 0.000 0.918 128 G HN 0.276 nan 8.290 nan 0.000 0.610 129 D N -0.242 120.209 120.400 0.086 0.000 2.144 129 D HA 0.009 4.644 4.640 -0.007 0.000 0.200 129 D C 1.246 177.612 176.300 0.110 0.000 0.978 129 D CA 1.405 55.463 54.000 0.096 0.000 0.833 129 D CB 0.128 40.974 40.800 0.076 0.000 0.961 129 D HN 0.526 nan 8.370 nan 0.000 0.470 130 E N 0.993 121.259 120.200 0.109 0.000 2.406 130 E HA -0.021 4.324 4.350 -0.007 0.000 0.258 130 E C 1.356 178.056 176.600 0.167 0.000 1.043 130 E CA -0.075 56.395 56.400 0.117 0.000 0.929 130 E CB 0.167 29.944 29.700 0.127 0.000 0.969 130 E HN 0.329 nan 8.360 nan 0.000 0.462 131 I N 2.030 122.631 120.570 0.052 0.000 2.676 131 I HA -0.042 4.123 4.170 -0.007 0.000 0.259 131 I C -0.022 176.290 176.117 0.324 0.000 1.194 131 I CA 0.731 62.063 61.300 0.054 0.000 1.473 131 I CB -0.126 37.566 38.000 -0.513 0.000 1.096 131 I HN 0.371 nan 8.210 nan 0.000 0.443 132 Y N 3.678 124.308 120.300 0.550 0.000 2.638 132 Y HA 0.491 5.038 4.550 -0.006 0.000 0.367 132 Y C -2.391 173.800 175.900 0.485 0.000 1.001 132 Y CA -2.750 55.792 58.100 0.736 0.000 1.133 132 Y CB 0.331 39.248 38.460 0.761 0.000 1.199 132 Y HN 0.019 nan 8.280 nan 0.000 0.642 133 P HA 0.175 nan 4.420 nan 0.000 0.276 133 P C -0.456 176.883 177.300 0.064 0.000 1.253 133 P CA 0.080 63.309 63.100 0.216 0.000 0.766 133 P CB 1.083 32.895 31.700 0.187 0.000 0.845 134 R N 2.043 122.489 120.500 -0.089 0.000 2.744 134 R HA 0.301 4.637 4.340 -0.007 0.000 0.279 134 R C 0.188 176.389 176.300 -0.165 0.000 0.977 134 R CA -0.742 55.195 56.100 -0.272 0.000 0.906 134 R CB 1.596 31.576 30.300 -0.534 0.000 1.197 134 R HN 0.483 nan 8.270 nan 0.000 0.463 135 D N 0.866 121.167 120.400 -0.165 0.000 2.398 135 D HA -0.087 4.548 4.640 -0.007 0.000 0.264 135 D C 1.000 177.238 176.300 -0.102 0.000 1.263 135 D CA -0.254 53.683 54.000 -0.105 0.000 1.037 135 D CB 0.391 41.140 40.800 -0.086 0.000 1.101 135 D HN 0.579 nan 8.370 nan 0.000 0.551 136 E N -0.239 119.919 120.200 -0.071 0.000 2.204 136 E HA -0.234 4.111 4.350 -0.007 0.000 0.195 136 E C 0.292 176.850 176.600 -0.070 0.000 0.990 136 E CA 0.936 57.300 56.400 -0.060 0.000 0.821 136 E CB -0.512 29.164 29.700 -0.040 0.000 0.750 136 E HN 0.389 nan 8.360 nan 0.000 0.477 137 N N 0.577 119.228 118.700 -0.082 0.000 2.268 137 N HA 0.094 4.830 4.740 -0.007 0.000 0.204 137 N C 0.876 176.314 175.510 -0.121 0.000 1.124 137 N CA 0.783 53.783 53.050 -0.083 0.000 0.838 137 N CB 0.970 39.418 38.487 -0.066 0.000 0.994 137 N HN 0.440 nan 8.380 nan 0.000 0.489 138 G N 1.224 109.920 108.800 -0.173 0.000 2.155 138 G HA2 -0.332 3.623 3.960 -0.007 0.000 0.257 138 G HA3 -0.332 3.623 3.960 -0.007 0.000 0.257 138 G C 0.181 174.848 174.900 -0.389 0.000 0.983 138 G CA 0.252 45.185 45.100 -0.278 0.000 0.676 138 G HN 0.413 nan 8.290 nan 0.000 0.528 139 K N -0.015 120.219 120.400 -0.277 0.000 2.322 139 K HA 0.347 4.663 4.320 -0.007 0.000 0.283 139 K C 0.247 176.646 176.600 -0.336 0.000 1.042 139 K CA -0.877 55.263 56.287 -0.244 0.000 0.958 139 K CB 0.228 32.647 32.500 -0.136 0.000 0.984 139 K HN 0.215 nan 8.250 nan 0.000 0.473 140 W N 4.889 126.032 121.300 -0.262 0.000 2.210 140 W HA 0.114 4.769 4.660 -0.008 0.000 0.330 140 W C -0.158 175.946 176.519 -0.692 0.000 1.334 140 W CA -0.453 56.620 57.345 -0.453 0.000 1.227 140 W CB 0.315 29.455 29.460 -0.533 0.000 1.178 140 W HN 0.312 nan 8.180 nan 0.000 0.560 141 L N 5.383 126.457 121.223 -0.247 0.000 2.259 141 L HA 0.330 4.665 4.340 -0.007 0.000 0.288 141 L C -0.231 176.596 176.870 -0.072 0.000 1.051 141 L CA -0.615 54.122 54.840 -0.172 0.000 0.824 141 L CB -0.328 41.709 42.059 -0.036 0.000 1.206 141 L HN 0.463 nan 8.230 nan 0.000 0.429 142 Y N 0.859 121.178 120.300 0.031 0.000 2.496 142 Y HA 0.450 4.995 4.550 -0.008 0.000 0.325 142 Y C 0.056 176.056 175.900 0.166 0.000 1.271 142 Y CA -0.961 57.188 58.100 0.081 0.000 1.368 142 Y CB 1.582 40.040 38.460 -0.004 0.000 1.415 142 Y HN 0.433 nan 8.280 nan 0.000 0.527 143 H N -0.298 118.930 119.070 0.265 0.000 2.928 143 H HA 0.309 4.861 4.556 -0.006 0.000 0.371 143 H C -1.106 174.276 175.328 0.090 0.000 1.186 143 H CA -1.086 55.044 56.048 0.137 0.000 1.134 143 H CB 1.413 31.243 29.762 0.113 0.000 1.824 143 H HN 0.324 nan 8.280 nan 0.000 0.554 144 K N 1.982 122.226 120.400 -0.260 0.000 2.402 144 K HA 0.095 4.410 4.320 -0.007 0.000 0.285 144 K C -0.399 176.223 176.600 0.037 0.000 1.054 144 K CA 0.129 56.342 56.287 -0.124 0.000 1.001 144 K CB 0.347 32.737 32.500 -0.183 0.000 0.946 144 K HN 0.554 nan 8.250 nan 0.000 0.473 145 S N 2.957 118.702 115.700 0.075 0.000 2.549 145 S HA 0.011 4.477 4.470 -0.007 0.000 0.283 145 S C 0.431 175.081 174.600 0.082 0.000 1.320 145 S CA -0.267 58.004 58.200 0.118 0.000 1.058 145 S CB 0.210 63.469 63.200 0.098 0.000 0.882 145 S HN 0.477 nan 8.310 nan 0.000 0.498 146 N N 3.482 122.249 118.700 0.112 0.000 2.727 146 N HA 0.221 4.957 4.740 -0.007 0.000 0.252 146 N C 0.513 176.079 175.510 0.093 0.000 1.283 146 N CA -0.264 52.836 53.050 0.083 0.000 0.782 146 N CB 0.122 38.659 38.487 0.083 0.000 1.199 146 N HN 0.482 nan 8.380 nan 0.000 0.520 147 L N 0.049 121.318 121.223 0.077 0.000 2.083 147 L HA -0.165 4.171 4.340 -0.007 0.000 0.209 147 L C 2.027 178.989 176.870 0.154 0.000 1.083 147 L CA 1.114 56.019 54.840 0.108 0.000 0.752 147 L CB -0.260 41.843 42.059 0.073 0.000 0.899 147 L HN 0.485 nan 8.230 nan 0.000 0.433 148 C N -0.377 118.994 119.300 0.118 0.000 2.446 148 C HA -0.098 4.358 4.460 -0.007 0.000 0.277 148 C C 3.150 178.243 174.990 0.173 0.000 1.275 148 C CA 0.681 59.788 59.018 0.148 0.000 1.727 148 C CB -0.970 26.825 27.740 0.091 0.000 2.010 148 C HN 0.617 nan 8.230 nan 0.000 0.486 149 A N 0.309 123.202 122.820 0.121 0.000 1.898 149 A HA -0.159 4.157 4.320 -0.007 0.000 0.216 149 A C 2.189 179.831 177.584 0.097 0.000 1.181 149 A CA 2.442 54.539 52.037 0.100 0.000 0.620 149 A CB -1.098 17.950 19.000 0.080 0.000 0.819 149 A HN 0.557 nan 8.150 nan 0.000 0.442 150 T N -1.366 113.247 114.554 0.099 0.000 2.746 150 T HA -0.187 4.159 4.350 -0.007 0.000 0.267 150 T C 1.622 176.369 174.700 0.079 0.000 1.039 150 T CA 1.118 63.247 62.100 0.048 0.000 1.142 150 T CB -0.343 68.500 68.868 -0.040 0.000 0.866 150 T HN 0.678 nan 8.240 nan 0.000 0.444 151 W N 2.100 123.391 121.300 -0.016 0.000 2.358 151 W HA -0.129 4.528 4.660 -0.005 0.000 0.303 151 W C 1.920 178.452 176.519 0.022 0.000 1.208 151 W CA 1.267 58.612 57.345 -0.000 0.000 1.274 151 W CB -0.126 29.345 29.460 0.020 0.000 1.138 151 W HN 0.427 nan 8.180 nan 0.000 0.515 152 E N 0.210 120.470 120.200 0.100 0.000 2.118 152 E HA -0.203 4.142 4.350 -0.007 0.000 0.195 152 E C 2.339 178.897 176.600 -0.069 0.000 0.992 152 E CA 1.412 57.821 56.400 0.016 0.000 0.804 152 E CB -0.431 29.310 29.700 0.068 0.000 0.741 152 E HN 0.224 nan 8.360 nan 0.000 0.458 153 A N 1.083 123.868 122.820 -0.057 0.000 1.930 153 A HA -0.164 4.151 4.320 -0.007 0.000 0.217 153 A C 2.145 179.648 177.584 -0.134 0.000 1.175 153 A CA 1.108 53.104 52.037 -0.068 0.000 0.627 153 A CB -0.257 18.724 19.000 -0.031 0.000 0.815 153 A HN 0.116 nan 8.150 nan 0.000 0.443 154 M N -0.446 119.006 119.600 -0.247 0.000 2.132 154 M HA -0.140 4.336 4.480 -0.007 0.000 0.263 154 M C 1.907 177.971 176.300 -0.393 0.000 1.065 154 M CA 1.490 56.577 55.300 -0.355 0.000 1.122 154 M CB -1.360 30.855 32.600 -0.642 0.000 1.365 154 M HN 0.531 nan 8.290 nan 0.000 0.411 155 E N 0.537 120.470 120.200 -0.445 0.000 2.118 155 E HA -0.156 4.189 4.350 -0.007 0.000 0.195 155 E C 2.065 178.608 176.600 -0.095 0.000 0.992 155 E CA 1.361 57.638 56.400 -0.207 0.000 0.804 155 E CB -0.170 29.512 29.700 -0.030 0.000 0.741 155 E HN 0.515 nan 8.360 nan 0.000 0.458 156 A N 0.617 123.384 122.820 -0.090 0.000 1.972 156 A HA -0.190 4.126 4.320 -0.007 0.000 0.219 156 A C 2.364 179.899 177.584 -0.081 0.000 1.169 156 A CA 1.083 53.086 52.037 -0.056 0.000 0.635 156 A CB -0.734 18.240 19.000 -0.043 0.000 0.810 156 A HN 0.358 nan 8.150 nan 0.000 0.446 157 C N -0.838 118.393 119.300 -0.114 0.000 2.440 157 C HA -0.045 4.410 4.460 -0.007 0.000 0.278 157 C C 2.685 177.590 174.990 -0.143 0.000 1.295 157 C CA 1.350 60.295 59.018 -0.121 0.000 1.738 157 C CB -0.927 26.740 27.740 -0.123 0.000 1.987 157 C HN 0.764 nan 8.230 nan 0.000 0.492 158 K N 0.936 121.218 120.400 -0.198 0.000 2.057 158 K HA -0.158 4.158 4.320 -0.007 0.000 0.206 158 K C 1.423 177.916 176.600 -0.178 0.000 1.050 158 K CA 1.858 57.995 56.287 -0.251 0.000 0.935 158 K CB -0.231 31.980 32.500 -0.482 0.000 0.715 158 K HN 0.344 nan 8.250 nan 0.000 0.439 159 D N 0.420 120.755 120.400 -0.109 0.000 2.218 159 D HA -0.129 4.506 4.640 -0.007 0.000 0.204 159 D C 1.444 177.717 176.300 -0.045 0.000 0.976 159 D CA 1.281 55.264 54.000 -0.029 0.000 0.853 159 D CB -0.059 40.757 40.800 0.026 0.000 0.939 159 D HN 0.394 nan 8.370 nan 0.000 0.481 160 A N -0.370 122.413 122.820 -0.061 0.000 2.238 160 A HA 0.401 4.717 4.320 -0.007 0.000 0.208 160 A C 1.762 179.308 177.584 -0.063 0.000 1.177 160 A CA 0.972 52.976 52.037 -0.055 0.000 0.804 160 A CB -0.239 18.728 19.000 -0.055 0.000 0.823 160 A HN 0.231 nan 8.150 nan 0.000 0.482 161 G N -1.007 107.743 108.800 -0.083 0.000 2.143 161 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.248 161 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.248 161 G C 0.674 175.529 174.900 -0.075 0.000 0.991 161 G CA 0.529 45.572 45.100 -0.095 0.000 0.689 161 G HN 0.490 nan 8.290 nan 0.000 0.522 162 L N -0.892 120.286 121.223 -0.075 0.000 2.509 162 L HA 0.476 4.812 4.340 -0.007 0.000 0.222 162 L C 1.073 177.916 176.870 -0.045 0.000 1.123 162 L CA 0.720 55.527 54.840 -0.056 0.000 0.856 162 L CB 0.514 42.509 42.059 -0.106 0.000 0.985 162 L HN 0.326 nan 8.230 nan 0.000 0.456 163 V N -0.943 118.925 119.914 -0.077 0.000 2.891 163 V HA 0.254 4.370 4.120 -0.007 0.000 0.304 163 V C 0.090 176.119 176.094 -0.109 0.000 1.171 163 V CA -0.705 61.559 62.300 -0.060 0.000 0.943 163 V CB 2.184 33.956 31.823 -0.086 0.000 1.037 163 V HN -0.049 nan 8.190 nan 0.000 0.427 164 K N 2.592 122.935 120.400 -0.094 0.000 2.076 164 K HA 0.296 4.611 4.320 -0.007 0.000 0.204 164 K C 0.531 177.073 176.600 -0.097 0.000 1.051 164 K CA 0.849 57.056 56.287 -0.133 0.000 0.949 164 K CB 0.032 32.453 32.500 -0.131 0.000 0.726 164 K HN 0.658 nan 8.250 nan 0.000 0.443 165 S N 0.218 115.883 115.700 -0.058 0.000 2.549 165 S HA 0.565 5.030 4.470 -0.007 0.000 0.280 165 S C -0.620 173.987 174.600 0.011 0.000 1.109 165 S CA -0.813 57.386 58.200 -0.003 0.000 0.905 165 S CB 2.109 65.361 63.200 0.086 0.000 1.081 165 S HN 0.014 nan 8.310 nan 0.000 0.477 166 L N 1.801 123.046 121.223 0.038 0.000 2.346 166 L HA 0.891 5.227 4.340 -0.007 0.000 0.276 166 L C 0.572 177.587 176.870 0.240 0.000 1.006 166 L CA -0.431 54.439 54.840 0.050 0.000 0.817 166 L CB 1.875 43.843 42.059 -0.152 0.000 1.272 166 L HN 0.855 nan 8.230 nan 0.000 0.421 167 G N 1.273 110.206 108.800 0.221 0.000 2.870 167 G HA2 0.758 4.714 3.960 -0.007 0.000 0.299 167 G HA3 0.758 4.714 3.960 -0.007 0.000 0.299 167 G C -1.239 173.706 174.900 0.074 0.000 1.324 167 G CA -0.275 44.940 45.100 0.191 0.000 0.808 167 G HN 0.552 nan 8.290 nan 0.000 0.535 168 V N -3.343 116.490 119.914 -0.134 0.000 3.156 168 V HA 0.961 5.076 4.120 -0.007 0.000 0.310 168 V C -0.461 175.520 176.094 -0.190 0.000 1.234 168 V CA -0.598 61.450 62.300 -0.421 0.000 1.065 168 V CB 1.368 32.411 31.823 -1.299 0.000 1.088 168 V HN 1.440 nan 8.190 nan 0.000 0.451 169 S N 0.803 116.449 115.700 -0.091 0.000 2.533 169 S HA 0.527 4.993 4.470 -0.007 0.000 0.271 169 S C -0.210 174.628 174.600 0.396 0.000 1.143 169 S CA 0.029 58.347 58.200 0.196 0.000 0.891 169 S CB 1.015 64.345 63.200 0.218 0.000 1.105 169 S HN 1.328 nan 8.310 nan 0.000 0.468 170 N N 1.059 120.018 118.700 0.431 0.000 2.741 170 N HA -0.151 4.585 4.740 -0.007 0.000 0.250 170 N C -1.144 174.579 175.510 0.355 0.000 1.115 170 N CA 0.917 54.224 53.050 0.429 0.000 0.724 170 N CB -1.353 37.338 38.487 0.340 0.000 1.090 170 N HN 0.457 nan 8.380 nan 0.000 0.558 171 F N 1.642 121.630 119.950 0.063 0.000 2.394 171 F HA 0.297 4.819 4.527 -0.007 0.000 0.340 171 F C 1.379 177.178 175.800 -0.001 0.000 1.105 171 F CA -1.092 56.899 58.000 -0.014 0.000 1.124 171 F CB 0.794 39.774 39.000 -0.033 0.000 1.145 171 F HN 0.083 nan 8.300 nan 0.000 0.505 172 N N 1.845 120.555 118.700 0.017 0.000 2.476 172 N HA 0.273 5.008 4.740 -0.007 0.000 0.287 172 N C 1.033 176.449 175.510 -0.157 0.000 1.262 172 N CA -0.656 52.371 53.050 -0.037 0.000 0.980 172 N CB 0.391 38.824 38.487 -0.090 0.000 1.163 172 N HN 0.554 nan 8.380 nan 0.000 0.592 173 R N -0.292 119.998 120.500 -0.350 0.000 2.083 173 R HA -0.134 4.202 4.340 -0.007 0.000 0.237 173 R C 2.034 178.040 176.300 -0.491 0.000 1.137 173 R CA 1.398 57.092 56.100 -0.678 0.000 0.951 173 R CB -0.237 29.450 30.300 -1.023 0.000 0.851 173 R HN 0.745 nan 8.270 nan 0.000 0.434 174 R N 0.498 120.784 120.500 -0.357 0.000 2.083 174 R HA -0.200 4.136 4.340 -0.007 0.000 0.237 174 R C 2.222 178.413 176.300 -0.181 0.000 1.137 174 R CA 2.220 58.176 56.100 -0.240 0.000 0.951 174 R CB -0.170 30.014 30.300 -0.193 0.000 0.851 174 R HN 0.416 nan 8.270 nan 0.000 0.434 175 Q N 0.205 119.893 119.800 -0.188 0.000 2.079 175 Q HA -0.095 4.240 4.340 -0.007 0.000 0.200 175 Q C 2.300 178.313 176.000 0.023 0.000 0.974 175 Q CA 1.499 57.198 55.803 -0.172 0.000 0.840 175 Q CB -0.044 28.427 28.738 -0.444 0.000 0.898 175 Q HN 0.381 nan 8.270 nan 0.000 0.430 176 L N 0.675 121.936 121.223 0.063 0.000 2.012 176 L HA -0.233 4.102 4.340 -0.007 0.000 0.210 176 L C 2.192 179.052 176.870 -0.016 0.000 1.073 176 L CA 1.363 56.242 54.840 0.066 0.000 0.748 176 L CB -0.398 41.717 42.059 0.093 0.000 0.891 176 L HN 0.293 nan 8.230 nan 0.000 0.431 177 E N -0.038 120.132 120.200 -0.050 0.000 2.150 177 E HA -0.187 4.159 4.350 -0.007 0.000 0.193 177 E C 2.364 178.940 176.600 -0.040 0.000 0.985 177 E CA 0.780 57.164 56.400 -0.027 0.000 0.814 177 E CB -0.073 29.607 29.700 -0.035 0.000 0.752 177 E HN 0.484 nan 8.360 nan 0.000 0.466 178 L N 0.594 121.784 121.223 -0.054 0.000 2.079 178 L HA -0.223 4.113 4.340 -0.007 0.000 0.210 178 L C 2.374 179.209 176.870 -0.057 0.000 1.081 178 L CA 1.134 55.946 54.840 -0.046 0.000 0.752 178 L CB -0.342 41.688 42.059 -0.048 0.000 0.896 178 L HN 0.186 nan 8.230 nan 0.000 0.433 179 I N -0.778 119.728 120.570 -0.107 0.000 2.400 179 I HA -0.235 3.931 4.170 -0.007 0.000 0.248 179 I C 2.343 178.347 176.117 -0.189 0.000 1.109 179 I CA 0.826 61.988 61.300 -0.230 0.000 1.425 179 I CB -0.100 37.586 38.000 -0.523 0.000 1.094 179 I HN 0.165 nan 8.210 nan 0.000 0.425 180 L N 0.769 121.911 121.223 -0.136 0.000 2.131 180 L HA -0.192 4.144 4.340 -0.007 0.000 0.210 180 L C 1.471 178.331 176.870 -0.018 0.000 1.092 180 L CA 1.150 55.949 54.840 -0.067 0.000 0.759 180 L CB -0.529 41.511 42.059 -0.032 0.000 0.903 180 L HN 0.349 nan 8.230 nan 0.000 0.435 181 N N -0.156 118.535 118.700 -0.014 0.000 2.270 181 N HA 0.004 4.740 4.740 -0.007 0.000 0.198 181 N C 0.365 175.879 175.510 0.006 0.000 1.117 181 N CA 0.176 53.230 53.050 0.007 0.000 0.845 181 N CB 0.204 38.698 38.487 0.012 0.000 0.980 181 N HN 0.286 nan 8.380 nan 0.000 0.486 182 K N 2.377 122.778 120.400 0.000 0.000 2.368 182 K HA 0.165 4.481 4.320 -0.007 0.000 0.282 182 K C -2.460 174.159 176.600 0.031 0.000 1.035 182 K CA -1.224 55.074 56.287 0.018 0.000 0.973 182 K CB 0.585 33.101 32.500 0.028 0.000 0.957 182 K HN -0.164 nan 8.250 nan 0.000 0.474 183 P HA 0.043 nan 4.420 nan 0.000 0.268 183 P C 0.048 177.371 177.300 0.038 0.000 1.204 183 P CA 0.516 63.634 63.100 0.029 0.000 0.768 183 P CB 0.705 32.420 31.700 0.025 0.000 0.842 184 G N 1.759 110.577 108.800 0.031 0.000 2.160 184 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.251 184 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.251 184 G C -0.011 174.916 174.900 0.044 0.000 1.008 184 G CA -0.228 44.890 45.100 0.030 0.000 0.724 184 G HN 0.615 nan 8.290 nan 0.000 0.514 185 L N 0.000 121.257 121.223 0.057 0.000 2.578 185 L HA 0.422 4.757 4.340 -0.007 0.000 0.279 185 L C 1.402 178.299 176.870 0.045 0.000 1.227 185 L CA 1.853 56.748 54.840 0.092 0.000 0.900 185 L CB 0.657 42.760 42.059 0.074 0.000 1.144 185 L HN 0.324 nan 8.230 nan 0.000 0.496 186 K N 3.106 123.530 120.400 0.040 0.000 2.344 186 K HA 0.166 4.482 4.320 -0.007 0.000 0.200 186 K C -0.300 176.095 176.600 -0.341 0.000 1.132 186 K CA -0.004 56.172 56.287 -0.185 0.000 0.935 186 K CB 0.277 32.613 32.500 -0.274 0.000 1.089 186 K HN 0.721 nan 8.250 nan 0.000 0.496 187 H N 1.529 120.721 119.070 0.204 0.000 2.708 187 H HA 0.203 4.754 4.556 -0.007 0.000 0.320 187 H C -1.112 174.464 175.328 0.413 0.000 0.991 187 H CA -0.651 55.533 56.048 0.227 0.000 1.243 187 H CB 1.536 31.375 29.762 0.128 0.000 1.446 187 H HN 0.040 nan 8.280 nan 0.000 0.502 188 K N 3.818 124.418 120.400 0.333 0.000 2.436 188 K HA 0.092 4.408 4.320 -0.007 0.000 0.275 188 K C -2.374 174.403 176.600 0.294 0.000 0.999 188 K CA -1.316 55.103 56.287 0.219 0.000 0.980 188 K CB 0.326 32.900 32.500 0.122 0.000 0.919 188 K HN 0.262 nan 8.250 nan 0.000 0.484 189 P HA -0.077 nan 4.420 nan 0.000 0.267 189 P C 0.272 177.638 177.300 0.109 0.000 1.205 189 P CA -0.142 63.027 63.100 0.116 0.000 0.765 189 P CB 0.779 32.319 31.700 -0.265 0.000 0.828 190 V N 0.348 120.352 119.914 0.149 0.000 3.590 190 V HA 0.210 4.326 4.120 -0.007 0.000 0.265 190 V C 0.560 176.706 176.094 0.088 0.000 1.239 190 V CA 0.688 63.054 62.300 0.111 0.000 1.117 190 V CB -0.051 31.847 31.823 0.125 0.000 0.818 190 V HN 0.528 nan 8.190 nan 0.000 0.451 191 S N 0.812 116.562 115.700 0.084 0.000 2.533 191 S HA 0.596 5.062 4.470 -0.007 0.000 0.271 191 S C -1.595 173.035 174.600 0.050 0.000 1.143 191 S CA -0.571 57.677 58.200 0.080 0.000 0.891 191 S CB 1.826 65.094 63.200 0.113 0.000 1.105 191 S HN 0.496 nan 8.310 nan 0.000 0.468 192 N N 2.762 121.501 118.700 0.065 0.000 2.491 192 N HA 0.273 5.008 4.740 -0.007 0.000 0.274 192 N C -1.213 174.370 175.510 0.121 0.000 1.023 192 N CA -0.342 52.747 53.050 0.065 0.000 0.902 192 N CB 1.758 40.294 38.487 0.082 0.000 1.267 192 N HN 0.751 nan 8.380 nan 0.000 0.503 193 Q N 3.319 123.216 119.800 0.162 0.000 2.322 193 Q HA 0.533 4.869 4.340 -0.007 0.000 0.256 193 Q C -0.854 175.329 176.000 0.305 0.000 0.960 193 Q CA -0.565 55.385 55.803 0.245 0.000 0.934 193 Q CB 0.596 29.514 28.738 0.300 0.000 1.200 193 Q HN 0.484 nan 8.270 nan 0.000 0.435 194 V N 0.368 120.348 119.914 0.110 0.000 3.159 194 V HA 0.493 4.609 4.120 -0.007 0.000 0.308 194 V C -0.597 175.047 176.094 -0.750 0.000 1.190 194 V CA -1.286 60.907 62.300 -0.178 0.000 1.037 194 V CB 1.688 33.517 31.823 0.010 0.000 1.060 194 V HN 0.868 nan 8.190 nan 0.000 0.437 195 E N 0.475 119.959 120.200 -1.193 0.000 2.417 195 E HA 0.340 4.685 4.350 -0.007 0.000 0.261 195 E C -0.927 175.526 176.600 -0.244 0.000 1.000 195 E CA 0.063 55.986 56.400 -0.796 0.000 0.919 195 E CB 0.652 30.073 29.700 -0.465 0.000 0.955 195 E HN 0.975 nan 8.360 nan 0.000 0.455 196 C N 5.561 124.792 119.300 -0.114 0.000 2.871 196 C HA 0.599 5.054 4.460 -0.007 0.000 0.378 196 C C -1.760 173.242 174.990 0.020 0.000 1.052 196 C CA -0.308 58.654 59.018 -0.093 0.000 1.250 196 C CB 0.159 27.887 27.740 -0.019 0.000 1.689 196 C HN 1.079 nan 8.230 nan 0.000 0.506 197 H N 2.227 121.415 119.070 0.196 0.000 2.876 197 H HA 0.415 4.966 4.556 -0.007 0.000 0.284 197 H C -3.007 172.407 175.328 0.143 0.000 1.445 197 H CA -1.044 55.111 56.048 0.177 0.000 1.141 197 H CB -0.073 29.775 29.762 0.143 0.000 1.816 197 H HN 0.070 nan 8.280 nan 0.000 0.511 198 P HA -0.094 nan 4.420 nan 0.000 0.225 198 P C 0.406 177.860 177.300 0.257 0.000 1.148 198 P CA 1.226 64.329 63.100 0.005 0.000 0.779 198 P CB 0.024 31.593 31.700 -0.219 0.000 0.780 199 Y N -2.809 117.709 120.300 0.364 0.000 2.523 199 Y HA 0.272 4.818 4.550 -0.007 0.000 0.279 199 Y C 0.686 176.687 175.900 0.170 0.000 1.139 199 Y CA -0.418 57.819 58.100 0.228 0.000 1.296 199 Y CB -0.314 38.269 38.460 0.206 0.000 1.045 199 Y HN -0.107 nan 8.280 nan 0.000 0.538 200 F N 0.682 120.594 119.950 -0.063 0.000 2.931 200 F HA 0.224 4.747 4.527 -0.007 0.000 0.375 200 F C 0.927 176.569 175.800 -0.262 0.000 1.243 200 F CA -0.814 57.031 58.000 -0.258 0.000 1.206 200 F CB 0.489 39.253 39.000 -0.394 0.000 1.643 200 F HN -0.121 nan 8.300 nan 0.000 0.593 201 T N -1.280 113.103 114.554 -0.285 0.000 3.100 201 T HA 0.014 4.360 4.350 -0.007 0.000 0.253 201 T C 0.574 175.164 174.700 -0.185 0.000 1.118 201 T CA 0.333 62.365 62.100 -0.113 0.000 1.058 201 T CB -0.107 68.770 68.868 0.014 0.000 0.953 201 T HN 0.512 nan 8.240 nan 0.000 0.515 202 Q N 0.309 119.859 119.800 -0.415 0.000 2.460 202 Q HA -0.110 4.226 4.340 -0.007 0.000 0.311 202 Q C -1.930 173.944 176.000 -0.210 0.000 1.396 202 Q CA 0.780 56.391 55.803 -0.320 0.000 0.838 202 Q CB -1.872 26.782 28.738 -0.139 0.000 1.140 202 Q HN 0.478 nan 8.270 nan 0.000 0.415 203 P HA -0.167 nan 4.420 nan 0.000 0.214 203 P C 1.282 178.457 177.300 -0.208 0.000 1.163 203 P CA 1.289 64.284 63.100 -0.175 0.000 0.883 203 P CB 0.110 31.707 31.700 -0.171 0.000 0.788 204 K N -1.119 119.076 120.400 -0.342 0.000 2.062 204 K HA -0.045 4.271 4.320 -0.007 0.000 0.205 204 K C 2.043 178.388 176.600 -0.426 0.000 1.051 204 K CA 0.776 56.698 56.287 -0.608 0.000 0.941 204 K CB -0.821 30.922 32.500 -1.261 0.000 0.719 204 K HN 0.033 nan 8.250 nan 0.000 0.440 205 L N 1.503 122.631 121.223 -0.157 0.000 2.056 205 L HA -0.112 4.224 4.340 -0.007 0.000 0.207 205 L C 2.081 179.044 176.870 0.154 0.000 1.078 205 L CA 1.206 56.148 54.840 0.170 0.000 0.749 205 L CB -0.472 41.698 42.059 0.184 0.000 0.901 205 L HN 0.064 nan 8.230 nan 0.000 0.433 206 L N -0.050 121.196 121.223 0.037 0.000 2.012 206 L HA -0.240 4.095 4.340 -0.007 0.000 0.210 206 L C 2.582 179.480 176.870 0.047 0.000 1.073 206 L CA 2.148 57.007 54.840 0.032 0.000 0.748 206 L CB -0.883 41.160 42.059 -0.027 0.000 0.891 206 L HN 0.375 nan 8.230 nan 0.000 0.431 207 K N -1.281 119.130 120.400 0.018 0.000 2.032 207 K HA -0.276 4.040 4.320 -0.007 0.000 0.209 207 K C 2.276 178.941 176.600 0.107 0.000 1.048 207 K CA 2.048 58.351 56.287 0.026 0.000 0.927 207 K CB -0.530 31.960 32.500 -0.016 0.000 0.712 207 K HN 0.341 nan 8.250 nan 0.000 0.441 208 F N 1.535 121.528 119.950 0.071 0.000 2.095 208 F HA -0.312 4.210 4.527 -0.007 0.000 0.298 208 F C 2.252 178.185 175.800 0.222 0.000 1.104 208 F CA 1.748 59.863 58.000 0.192 0.000 1.232 208 F CB -0.532 38.623 39.000 0.257 0.000 0.987 208 F HN 0.124 nan 8.300 nan 0.000 0.475 209 C N 0.407 119.858 119.300 0.252 0.000 2.429 209 C HA -0.191 4.265 4.460 -0.007 0.000 0.277 209 C C 2.706 177.710 174.990 0.025 0.000 1.262 209 C CA 1.270 60.365 59.018 0.129 0.000 1.733 209 C CB -1.326 26.511 27.740 0.163 0.000 2.010 209 C HN 0.569 nan 8.230 nan 0.000 0.483 210 Q N 0.216 120.024 119.800 0.013 0.000 2.112 210 Q HA -0.275 4.061 4.340 -0.007 0.000 0.206 210 Q C 2.180 178.131 176.000 -0.081 0.000 0.987 210 Q CA 1.701 57.487 55.803 -0.029 0.000 0.858 210 Q CB -0.260 28.460 28.738 -0.030 0.000 0.905 210 Q HN 0.726 nan 8.270 nan 0.000 0.420 211 Q N -0.689 119.036 119.800 -0.126 0.000 2.364 211 Q HA -0.140 4.196 4.340 -0.007 0.000 0.207 211 Q C 0.499 176.215 176.000 -0.473 0.000 0.970 211 Q CA 0.920 56.561 55.803 -0.271 0.000 0.888 211 Q CB 0.166 28.722 28.738 -0.303 0.000 0.951 211 Q HN 0.525 nan 8.270 nan 0.000 0.469 212 H N -0.427 118.475 119.070 -0.281 0.000 2.528 212 H HA 0.099 4.651 4.556 -0.007 0.000 0.282 212 H C -0.788 174.463 175.328 -0.128 0.000 1.097 212 H CA -0.288 55.615 56.048 -0.241 0.000 1.121 212 H CB 0.615 30.153 29.762 -0.373 0.000 1.590 212 H HN 0.078 nan 8.280 nan 0.000 0.553 213 D N 0.648 121.028 120.400 -0.032 0.000 2.723 213 D HA -0.186 4.449 4.640 -0.007 0.000 0.236 213 D C -0.467 175.845 176.300 0.021 0.000 1.138 213 D CA 0.740 54.733 54.000 -0.011 0.000 0.676 213 D CB -1.384 39.409 40.800 -0.012 0.000 1.069 213 D HN 0.488 nan 8.370 nan 0.000 0.430 214 I N 0.331 120.920 120.570 0.031 0.000 2.354 214 I HA 0.210 4.376 4.170 -0.007 0.000 0.292 214 I C 0.620 176.764 176.117 0.045 0.000 0.989 214 I CA -0.953 60.375 61.300 0.047 0.000 1.188 214 I CB 1.910 39.948 38.000 0.062 0.000 1.342 214 I HN -0.302 nan 8.210 nan 0.000 0.457 215 V N 7.250 127.191 119.914 0.045 0.000 2.498 215 V HA 0.285 4.401 4.120 -0.007 0.000 0.279 215 V C 0.459 176.586 176.094 0.055 0.000 1.048 215 V CA -0.382 61.941 62.300 0.038 0.000 0.967 215 V CB 1.427 33.267 31.823 0.030 0.000 0.988 215 V HN 0.467 nan 8.190 nan 0.000 0.473 216 I N 3.887 124.486 120.570 0.049 0.000 2.395 216 I HA 0.210 4.376 4.170 -0.007 0.000 0.289 216 I C 0.438 176.598 176.117 0.072 0.000 1.023 216 I CA 0.132 61.470 61.300 0.063 0.000 1.350 216 I CB 1.396 39.424 38.000 0.047 0.000 1.409 216 I HN 0.571 nan 8.210 nan 0.000 0.507 217 T N 6.083 120.702 114.554 0.108 0.000 2.749 217 T HA 0.400 4.746 4.350 -0.007 0.000 0.287 217 T C 0.198 174.980 174.700 0.138 0.000 0.970 217 T CA -0.483 61.701 62.100 0.141 0.000 0.980 217 T CB 1.197 70.187 68.868 0.203 0.000 0.924 217 T HN 0.675 nan 8.240 nan 0.000 0.456 218 A N 4.426 127.317 122.820 0.118 0.000 2.437 218 A HA 0.499 4.814 4.320 -0.007 0.000 0.303 218 A C -0.005 177.696 177.584 0.195 0.000 1.324 218 A CA -0.607 51.492 52.037 0.103 0.000 0.983 218 A CB -0.656 18.402 19.000 0.097 0.000 1.142 218 A HN 0.811 nan 8.150 nan 0.000 0.541 219 Y N 1.328 121.732 120.300 0.174 0.000 2.298 219 Y HA 0.466 5.012 4.550 -0.007 0.000 0.329 219 Y C 0.656 176.680 175.900 0.206 0.000 1.293 219 Y CA -1.084 57.125 58.100 0.182 0.000 1.388 219 Y CB 0.167 38.742 38.460 0.192 0.000 1.309 219 Y HN 0.721 nan 8.280 nan 0.000 0.544 220 S N 1.781 117.793 115.700 0.520 0.000 3.559 220 S HA -0.128 4.338 4.470 -0.007 0.000 0.369 220 S C -1.758 173.011 174.600 0.282 0.000 0.987 220 S CA 0.671 59.085 58.200 0.356 0.000 1.187 220 S CB -1.270 62.195 63.200 0.442 0.000 0.914 220 S HN 0.853 nan 8.310 nan 0.000 0.480 221 P HA 0.049 nan 4.420 nan 0.000 0.233 221 P C 0.795 178.173 177.300 0.130 0.000 1.167 221 P CA 0.604 63.830 63.100 0.211 0.000 0.770 221 P CB 0.056 31.853 31.700 0.161 0.000 0.837 222 L N -1.465 119.784 121.223 0.042 0.000 2.700 222 L HA 0.381 4.716 4.340 -0.007 0.000 0.234 222 L C 1.289 178.035 176.870 -0.208 0.000 1.156 222 L CA 0.429 55.234 54.840 -0.057 0.000 0.946 222 L CB -0.567 41.466 42.059 -0.044 0.000 1.216 222 L HN 0.058 nan 8.230 nan 0.000 0.493 223 G N 1.049 109.678 108.800 -0.284 0.000 2.132 223 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.234 223 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.234 223 G C 0.346 174.784 174.900 -0.771 0.000 0.989 223 G CA 0.635 45.341 45.100 -0.656 0.000 0.676 223 G HN 0.649 nan 8.290 nan 0.000 0.522 224 T N -4.232 110.112 114.554 -0.351 0.000 0.541 224 T HA 0.089 4.434 4.350 -0.007 0.000 0.774 224 T C 1.445 175.973 174.700 -0.287 0.000 0.992 224 T CA 1.176 63.112 62.100 -0.274 0.000 4.077 224 T CB -1.327 67.329 68.868 -0.352 0.000 2.303 224 T HN 2.027 nan 8.240 nan 0.000 0.398 225 S N 0.895 116.475 115.700 -0.200 0.000 2.522 225 S HA 0.082 4.548 4.470 -0.007 0.000 0.227 225 S C 1.280 175.735 174.600 -0.242 0.000 0.986 225 S CA 0.791 58.888 58.200 -0.172 0.000 0.929 225 S CB -0.669 62.487 63.200 -0.073 0.000 0.769 225 S HN 1.223 nan 8.310 nan 0.000 0.529 226 R N 0.630 120.908 120.500 -0.371 0.000 3.770 226 R HA -0.119 4.217 4.340 -0.007 0.000 0.305 226 R C -0.638 175.470 176.300 -0.321 0.000 1.184 226 R CA 0.612 56.486 56.100 -0.377 0.000 0.823 226 R CB -2.564 27.561 30.300 -0.292 0.000 1.285 226 R HN 0.520 nan 8.270 nan 0.000 0.499 227 N N 1.606 120.081 118.700 -0.375 0.000 2.417 227 N HA -0.007 4.728 4.740 -0.007 0.000 0.272 227 N C -1.498 173.835 175.510 -0.296 0.000 1.304 227 N CA -1.325 51.571 53.050 -0.258 0.000 0.906 227 N CB 0.912 39.326 38.487 -0.123 0.000 1.135 227 N HN -0.004 nan 8.380 nan 0.000 0.483 228 P HA -0.068 nan 4.420 nan 0.000 0.225 228 P C 1.515 178.788 177.300 -0.045 0.000 1.148 228 P CA 0.463 63.502 63.100 -0.100 0.000 0.779 228 P CB 0.321 31.991 31.700 -0.051 0.000 0.780 229 I N -1.109 119.469 120.570 0.013 0.000 2.335 229 I HA -0.158 4.007 4.170 -0.007 0.000 0.251 229 I C 1.757 177.999 176.117 0.209 0.000 1.129 229 I CA 1.829 63.207 61.300 0.130 0.000 1.402 229 I CB -0.881 37.256 38.000 0.229 0.000 1.069 229 I HN 0.316 nan 8.210 nan 0.000 0.424 230 W N -0.800 120.496 121.300 -0.006 0.000 1.868 230 W HA 0.285 4.941 4.660 -0.006 0.000 0.203 230 W C -0.186 176.329 176.519 -0.007 0.000 0.857 230 W CA -0.129 57.203 57.345 -0.021 0.000 0.992 230 W CB -0.306 29.128 29.460 -0.044 0.000 0.847 230 W HN -0.369 nan 8.180 nan 0.000 0.579 231 V N 4.008 123.482 119.914 -0.733 0.000 2.775 231 V HA 0.045 4.161 4.120 -0.007 0.000 0.299 231 V C 0.492 176.473 176.094 -0.188 0.000 1.062 231 V CA -0.152 61.766 62.300 -0.636 0.000 1.063 231 V CB 0.967 32.309 31.823 -0.801 0.000 0.994 231 V HN 0.050 nan 8.190 nan 0.000 0.483 232 N N 3.584 122.266 118.700 -0.031 0.000 2.406 232 N HA 0.023 4.758 4.740 -0.007 0.000 0.269 232 N C 0.396 175.975 175.510 0.116 0.000 1.210 232 N CA -0.110 52.964 53.050 0.041 0.000 0.966 232 N CB 0.776 39.288 38.487 0.042 0.000 1.293 232 N HN 0.539 nan 8.380 nan 0.000 0.491 233 V N 1.441 121.383 119.914 0.046 0.000 3.415 233 V HA 0.092 4.207 4.120 -0.007 0.000 0.325 233 V C 1.701 177.843 176.094 0.079 0.000 1.313 233 V CA 0.501 62.841 62.300 0.067 0.000 1.228 233 V CB -0.956 30.855 31.823 -0.020 0.000 1.131 233 V HN 0.578 nan 8.190 nan 0.000 0.433 234 S N 0.074 115.811 115.700 0.062 0.000 2.383 234 S HA -0.028 4.437 4.470 -0.007 0.000 0.227 234 S C 1.240 175.856 174.600 0.027 0.000 1.026 234 S CA 0.976 59.190 58.200 0.024 0.000 0.981 234 S CB -0.503 62.693 63.200 -0.006 0.000 0.818 234 S HN 0.566 nan 8.310 nan 0.000 0.472 235 S N 4.190 119.919 115.700 0.049 0.000 2.564 235 S HA 0.385 4.851 4.470 -0.007 0.000 0.278 235 S C -2.166 172.572 174.600 0.229 0.000 1.333 235 S CA -1.061 57.179 58.200 0.068 0.000 1.048 235 S CB 0.744 63.927 63.200 -0.030 0.000 0.900 235 S HN 0.476 nan 8.310 nan 0.000 0.505 236 P HA 0.198 nan 4.420 nan 0.000 0.271 236 P C -2.824 174.639 177.300 0.271 0.000 1.233 236 P CA -1.525 61.682 63.100 0.178 0.000 0.789 236 P CB -0.894 30.888 31.700 0.137 0.000 0.951 237 P HA 0.011 nan 4.420 nan 0.000 0.262 237 P C 1.049 178.377 177.300 0.048 0.000 1.199 237 P CA -0.005 63.110 63.100 0.025 0.000 0.763 237 P CB 0.082 31.765 31.700 -0.028 0.000 0.790 238 L N 5.320 126.502 121.223 -0.069 0.000 2.042 238 L HA -0.174 4.161 4.340 -0.007 0.000 0.210 238 L C 1.621 178.370 176.870 -0.202 0.000 1.076 238 L CA 1.923 56.593 54.840 -0.284 0.000 0.749 238 L CB -0.850 40.950 42.059 -0.432 0.000 0.893 238 L HN 0.352 nan 8.230 nan 0.000 0.432 239 L N -0.698 120.437 121.223 -0.146 0.000 2.610 239 L HA -0.042 4.294 4.340 -0.007 0.000 0.232 239 L C 1.643 178.479 176.870 -0.056 0.000 1.149 239 L CA 0.250 55.030 54.840 -0.100 0.000 0.872 239 L CB -0.594 41.410 42.059 -0.090 0.000 0.992 239 L HN 0.206 nan 8.230 nan 0.000 0.447 240 K N -0.149 120.231 120.400 -0.033 0.000 2.374 240 K HA 0.087 4.403 4.320 -0.007 0.000 0.196 240 K C -0.043 176.570 176.600 0.023 0.000 1.023 240 K CA -0.046 56.239 56.287 -0.003 0.000 1.103 240 K CB -0.176 32.329 32.500 0.007 0.000 0.848 240 K HN 0.192 nan 8.250 nan 0.000 0.528 241 D N 0.626 121.044 120.400 0.031 0.000 2.531 241 D HA 0.005 4.641 4.640 -0.007 0.000 0.239 241 D C 1.217 177.541 176.300 0.041 0.000 1.144 241 D CA 0.165 54.211 54.000 0.076 0.000 0.869 241 D CB 1.008 41.850 40.800 0.069 0.000 1.160 241 D HN 0.150 nan 8.370 nan 0.000 0.484 242 A N 3.831 126.679 122.820 0.047 0.000 1.865 242 A HA -0.205 4.111 4.320 -0.007 0.000 0.217 242 A C 1.923 179.518 177.584 0.018 0.000 1.191 242 A CA 1.292 53.344 52.037 0.025 0.000 0.623 242 A CB -0.746 18.268 19.000 0.022 0.000 0.826 242 A HN 0.685 nan 8.150 nan 0.000 0.444 243 L N -0.182 121.056 121.223 0.026 0.000 2.017 243 L HA -0.114 4.222 4.340 -0.007 0.000 0.208 243 L C 2.352 179.228 176.870 0.010 0.000 1.073 243 L CA 1.750 56.600 54.840 0.017 0.000 0.745 243 L CB -0.556 41.515 42.059 0.020 0.000 0.894 243 L HN 0.424 nan 8.230 nan 0.000 0.432 244 L N -0.401 120.824 121.223 0.003 0.000 2.079 244 L HA -0.247 4.088 4.340 -0.007 0.000 0.210 244 L C 2.390 179.260 176.870 0.001 0.000 1.081 244 L CA 1.490 56.325 54.840 -0.008 0.000 0.752 244 L CB -0.825 41.210 42.059 -0.041 0.000 0.896 244 L HN 0.442 nan 8.230 nan 0.000 0.433 245 N N -0.303 118.395 118.700 -0.003 0.000 2.188 245 N HA -0.137 4.599 4.740 -0.007 0.000 0.184 245 N C 2.080 177.586 175.510 -0.007 0.000 1.018 245 N CA 1.730 54.776 53.050 -0.007 0.000 0.858 245 N CB -0.026 38.456 38.487 -0.008 0.000 0.989 245 N HN 0.399 nan 8.380 nan 0.000 0.426 246 S N 1.411 117.108 115.700 -0.004 0.000 2.383 246 S HA -0.007 4.458 4.470 -0.007 0.000 0.227 246 S C 2.197 176.790 174.600 -0.011 0.000 1.026 246 S CA 0.525 58.718 58.200 -0.012 0.000 0.981 246 S CB -0.684 62.510 63.200 -0.010 0.000 0.818 246 S HN 0.203 nan 8.310 nan 0.000 0.472 247 L N 1.578 122.811 121.223 0.016 0.000 2.083 247 L HA -0.010 4.326 4.340 -0.007 0.000 0.209 247 L C 3.016 179.932 176.870 0.077 0.000 1.083 247 L CA 1.215 56.090 54.840 0.059 0.000 0.752 247 L CB -1.447 40.676 42.059 0.107 0.000 0.899 247 L HN 0.531 nan 8.230 nan 0.000 0.433 248 G N 0.467 109.291 108.800 0.040 0.000 2.476 248 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.218 248 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.218 248 G C 1.642 176.522 174.900 -0.033 0.000 1.164 248 G CA 0.690 45.793 45.100 0.004 0.000 0.768 248 G HN 0.349 nan 8.290 nan 0.000 0.560 249 K N 0.129 120.501 120.400 -0.047 0.000 2.280 249 K HA -0.007 4.309 4.320 -0.007 0.000 0.202 249 K C 2.587 179.111 176.600 -0.127 0.000 1.047 249 K CA 0.556 56.800 56.287 -0.072 0.000 0.942 249 K CB -0.104 32.361 32.500 -0.058 0.000 0.739 249 K HN 0.221 nan 8.250 nan 0.000 0.457 250 R N -0.363 120.021 120.500 -0.192 0.000 2.152 250 R HA -0.112 4.223 4.340 -0.007 0.000 0.232 250 R C 0.782 176.723 176.300 -0.599 0.000 1.117 250 R CA 1.245 57.090 56.100 -0.425 0.000 0.981 250 R CB 0.027 29.973 30.300 -0.590 0.000 0.870 250 R HN 0.330 nan 8.270 nan 0.000 0.451 251 Y N -1.244 118.977 120.300 -0.131 0.000 2.675 251 Y HA 0.194 4.739 4.550 -0.007 0.000 0.248 251 Y C 0.100 175.858 175.900 -0.237 0.000 1.161 251 Y CA -0.776 57.200 58.100 -0.206 0.000 1.203 251 Y CB 0.474 38.694 38.460 -0.399 0.000 1.262 251 Y HN -0.027 nan 8.280 nan 0.000 0.544 252 N N 1.546 120.204 118.700 -0.071 0.000 2.740 252 N HA -0.197 4.539 4.740 -0.007 0.000 0.248 252 N C -1.159 174.282 175.510 -0.116 0.000 1.062 252 N CA 0.638 53.642 53.050 -0.076 0.000 0.704 252 N CB -0.546 37.911 38.487 -0.051 0.000 0.968 252 N HN 0.135 nan 8.380 nan 0.000 0.547 253 K N -0.411 119.897 120.400 -0.153 0.000 2.340 253 K HA 0.522 4.838 4.320 -0.007 0.000 0.244 253 K C 0.464 177.002 176.600 -0.104 0.000 0.973 253 K CA -0.375 55.793 56.287 -0.199 0.000 0.828 253 K CB 1.156 33.382 32.500 -0.457 0.000 1.226 253 K HN 0.309 nan 8.250 nan 0.000 0.437 254 T N -2.361 112.150 114.554 -0.072 0.000 2.847 254 T HA 0.358 4.703 4.350 -0.007 0.000 0.279 254 T C 1.426 176.112 174.700 -0.024 0.000 0.984 254 T CA -0.112 61.965 62.100 -0.037 0.000 0.988 254 T CB 1.213 70.068 68.868 -0.022 0.000 1.040 254 T HN 0.479 nan 8.240 nan 0.000 0.528 255 A N 1.099 123.908 122.820 -0.019 0.000 1.908 255 A HA 0.092 4.408 4.320 -0.007 0.000 0.218 255 A C 2.665 180.243 177.584 -0.009 0.000 1.181 255 A CA 2.113 54.140 52.037 -0.017 0.000 0.627 255 A CB -1.635 17.345 19.000 -0.032 0.000 0.818 255 A HN 1.286 nan 8.150 nan 0.000 0.445 256 A N -0.819 121.994 122.820 -0.012 0.000 1.908 256 A HA -0.263 4.052 4.320 -0.007 0.000 0.218 256 A C 2.129 179.728 177.584 0.025 0.000 1.181 256 A CA 1.856 53.893 52.037 -0.000 0.000 0.627 256 A CB -0.617 18.385 19.000 0.002 0.000 0.818 256 A HN 0.671 nan 8.150 nan 0.000 0.445 257 Q N -0.822 118.995 119.800 0.029 0.000 2.119 257 Q HA -0.091 4.245 4.340 -0.007 0.000 0.201 257 Q C 2.008 178.102 176.000 0.157 0.000 0.972 257 Q CA 1.138 56.980 55.803 0.064 0.000 0.847 257 Q CB -0.214 28.540 28.738 0.026 0.000 0.903 257 Q HN 0.613 nan 8.270 nan 0.000 0.433 258 I N 0.526 121.177 120.570 0.134 0.000 2.179 258 I HA -0.208 3.957 4.170 -0.007 0.000 0.242 258 I C 2.524 178.729 176.117 0.146 0.000 1.088 258 I CA 1.261 62.675 61.300 0.189 0.000 1.357 258 I CB -1.383 36.688 38.000 0.118 0.000 1.051 258 I HN 0.191 nan 8.210 nan 0.000 0.409 259 V N -0.859 119.107 119.914 0.086 0.000 2.515 259 V HA -0.164 3.952 4.120 -0.007 0.000 0.250 259 V C 2.327 178.514 176.094 0.154 0.000 1.058 259 V CA 1.229 63.592 62.300 0.105 0.000 1.064 259 V CB -0.848 30.998 31.823 0.038 0.000 0.675 259 V HN 0.285 nan 8.190 nan 0.000 0.461 260 L N -0.129 121.142 121.223 0.080 0.000 2.044 260 L HA -0.036 4.300 4.340 -0.007 0.000 0.205 260 L C 2.915 179.756 176.870 -0.047 0.000 1.075 260 L CA 1.947 56.799 54.840 0.020 0.000 0.747 260 L CB -0.647 41.397 42.059 -0.025 0.000 0.903 260 L HN 0.320 nan 8.230 nan 0.000 0.435 261 R N 0.424 120.884 120.500 -0.067 0.000 2.091 261 R HA -0.247 4.089 4.340 -0.007 0.000 0.238 261 R C 2.195 178.426 176.300 -0.115 0.000 1.136 261 R CA 1.674 57.645 56.100 -0.215 0.000 0.959 261 R CB -0.892 29.191 30.300 -0.361 0.000 0.856 261 R HN 0.261 nan 8.270 nan 0.000 0.437 262 F N 1.103 120.989 119.950 -0.106 0.000 2.065 262 F HA -0.269 4.253 4.527 -0.007 0.000 0.298 262 F C 1.773 177.531 175.800 -0.069 0.000 1.112 262 F CA 2.139 60.097 58.000 -0.071 0.000 1.212 262 F CB -0.619 38.368 39.000 -0.022 0.000 0.975 262 F HN 0.115 nan 8.300 nan 0.000 0.476 263 N N 1.045 119.621 118.700 -0.207 0.000 2.142 263 N HA -0.142 4.594 4.740 -0.007 0.000 0.186 263 N C 2.100 177.458 175.510 -0.252 0.000 1.023 263 N CA 1.843 54.698 53.050 -0.325 0.000 0.852 263 N CB -0.572 37.872 38.487 -0.071 0.000 0.998 263 N HN 0.657 nan 8.380 nan 0.000 0.424 264 I N -0.544 119.917 120.570 -0.182 0.000 2.394 264 I HA -0.181 3.985 4.170 -0.007 0.000 0.251 264 I C 2.205 178.221 176.117 -0.169 0.000 1.136 264 I CA 1.345 62.554 61.300 -0.152 0.000 1.425 264 I CB -0.380 37.525 38.000 -0.158 0.000 1.079 264 I HN 0.023 nan 8.210 nan 0.000 0.425 265 Q N 2.080 121.746 119.800 -0.224 0.000 2.291 265 Q HA -0.115 4.220 4.340 -0.007 0.000 0.205 265 Q C 1.954 177.836 176.000 -0.196 0.000 0.970 265 Q CA 1.150 56.831 55.803 -0.203 0.000 0.876 265 Q CB 0.047 28.655 28.738 -0.217 0.000 0.935 265 Q HN 0.712 nan 8.270 nan 0.000 0.455 266 R N -1.760 118.583 120.500 -0.261 0.000 2.466 266 R HA 0.272 4.607 4.340 -0.007 0.000 0.279 266 R C 0.628 176.829 176.300 -0.165 0.000 0.976 266 R CA 0.538 56.499 56.100 -0.230 0.000 1.081 266 R CB 0.275 30.377 30.300 -0.330 0.000 1.215 266 R HN 0.164 nan 8.270 nan 0.000 0.546 267 G N 0.700 109.422 108.800 -0.131 0.000 2.136 267 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.242 267 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.242 267 G C -0.132 174.729 174.900 -0.065 0.000 0.989 267 G CA 0.070 45.122 45.100 -0.080 0.000 0.682 267 G HN 0.193 nan 8.290 nan 0.000 0.522 268 V N 1.208 121.068 119.914 -0.090 0.000 2.407 268 V HA 0.488 4.604 4.120 -0.007 0.000 0.278 268 V C 1.096 177.180 176.094 -0.016 0.000 1.037 268 V CA -0.761 61.507 62.300 -0.053 0.000 0.900 268 V CB 1.714 33.487 31.823 -0.083 0.000 0.983 268 V HN 0.256 nan 8.190 nan 0.000 0.459 269 V N 6.301 126.233 119.914 0.030 0.000 2.715 269 V HA 0.230 4.346 4.120 -0.007 0.000 0.299 269 V C 0.205 176.350 176.094 0.084 0.000 1.054 269 V CA -0.014 62.331 62.300 0.074 0.000 1.077 269 V CB 1.463 33.358 31.823 0.121 0.000 0.972 269 V HN 0.758 nan 8.190 nan 0.000 0.484 270 V N 4.225 124.187 119.914 0.080 0.000 2.604 270 V HA 0.696 4.812 4.120 -0.007 0.000 0.305 270 V C -0.254 175.893 176.094 0.088 0.000 1.043 270 V CA -0.668 61.683 62.300 0.085 0.000 0.888 270 V CB 1.678 33.532 31.823 0.053 0.000 0.995 270 V HN 0.791 nan 8.190 nan 0.000 0.429 271 I N 1.299 121.937 120.570 0.113 0.000 2.934 271 I HA 0.536 4.701 4.170 -0.007 0.000 0.312 271 I C -2.514 173.684 176.117 0.135 0.000 1.342 271 I CA -1.909 59.446 61.300 0.091 0.000 0.946 271 I CB 1.100 39.147 38.000 0.077 0.000 2.034 271 I HN 0.399 nan 8.210 nan 0.000 0.604 272 P HA -0.007 nan 4.420 nan 0.000 0.268 272 P C -0.570 176.802 177.300 0.120 0.000 1.204 272 P CA 0.092 63.271 63.100 0.131 0.000 0.768 272 P CB 1.134 32.917 31.700 0.138 0.000 0.842 273 K N 2.296 122.735 120.400 0.066 0.000 2.183 273 K HA 0.413 4.729 4.320 -0.007 0.000 0.274 273 K C -0.989 175.601 176.600 -0.017 0.000 1.009 273 K CA -0.354 55.938 56.287 0.009 0.000 0.888 273 K CB 0.792 33.245 32.500 -0.078 0.000 1.078 273 K HN 0.435 nan 8.250 nan 0.000 0.459 274 S N 4.693 120.413 115.700 0.032 0.000 2.546 274 S HA 0.489 4.954 4.470 -0.007 0.000 0.272 274 S C -0.571 174.195 174.600 0.276 0.000 1.140 274 S CA -0.651 57.583 58.200 0.057 0.000 0.920 274 S CB 0.544 63.790 63.200 0.076 0.000 1.083 274 S HN 0.589 nan 8.310 nan 0.000 0.476 275 F N 2.990 122.917 119.950 -0.038 0.000 2.684 275 F HA 0.317 4.840 4.527 -0.007 0.000 0.298 275 F C 1.139 176.916 175.800 -0.037 0.000 1.120 275 F CA -0.625 57.346 58.000 -0.048 0.000 1.332 275 F CB 0.423 39.391 39.000 -0.054 0.000 0.986 275 F HN 0.487 nan 8.300 nan 0.000 0.524 276 N N 1.828 120.616 118.700 0.147 0.000 2.408 276 N HA 0.089 4.825 4.740 -0.007 0.000 0.280 276 N C 0.825 176.369 175.510 0.056 0.000 1.002 276 N CA -0.204 52.893 53.050 0.078 0.000 0.907 276 N CB 1.882 40.404 38.487 0.057 0.000 1.161 276 N HN 0.216 nan 8.380 nan 0.000 0.488 277 L N 4.488 125.732 121.223 0.034 0.000 1.997 277 L HA -0.189 4.147 4.340 -0.007 0.000 0.216 277 L C 1.860 178.756 176.870 0.043 0.000 1.074 277 L CA 1.989 56.844 54.840 0.025 0.000 0.763 277 L CB -0.281 41.787 42.059 0.014 0.000 0.890 277 L HN 0.606 nan 8.230 nan 0.000 0.434 278 E N -0.175 120.051 120.200 0.043 0.000 2.106 278 E HA -0.162 4.184 4.350 -0.007 0.000 0.192 278 E C 2.374 179.015 176.600 0.067 0.000 0.984 278 E CA 1.225 57.656 56.400 0.051 0.000 0.806 278 E CB -0.293 29.430 29.700 0.038 0.000 0.750 278 E HN 0.598 nan 8.360 nan 0.000 0.458 279 R N 0.251 120.790 120.500 0.065 0.000 2.115 279 R HA 0.094 4.429 4.340 -0.007 0.000 0.226 279 R C 2.583 178.954 176.300 0.119 0.000 1.100 279 R CA 0.543 56.689 56.100 0.077 0.000 0.980 279 R CB -0.267 30.067 30.300 0.056 0.000 0.875 279 R HN 0.156 nan 8.270 nan 0.000 0.445 280 I N 1.341 121.979 120.570 0.114 0.000 2.163 280 I HA -0.338 3.828 4.170 -0.007 0.000 0.243 280 I C 2.140 178.423 176.117 0.278 0.000 1.085 280 I CA 1.611 62.999 61.300 0.147 0.000 1.347 280 I CB -0.217 37.798 38.000 0.025 0.000 1.044 280 I HN 0.143 nan 8.210 nan 0.000 0.408 281 K N 0.358 120.879 120.400 0.201 0.000 2.025 281 K HA -0.235 4.081 4.320 -0.007 0.000 0.207 281 K C 2.068 178.809 176.600 0.235 0.000 1.049 281 K CA 1.544 57.969 56.287 0.230 0.000 0.933 281 K CB -0.264 32.325 32.500 0.149 0.000 0.714 281 K HN 0.345 nan 8.250 nan 0.000 0.438 282 E N 1.378 121.675 120.200 0.163 0.000 2.049 282 E HA -0.246 4.100 4.350 -0.007 0.000 0.198 282 E C 1.607 178.285 176.600 0.130 0.000 1.007 282 E CA 1.474 57.946 56.400 0.120 0.000 0.809 282 E CB 0.018 29.766 29.700 0.080 0.000 0.749 282 E HN 0.200 nan 8.360 nan 0.000 0.450 283 N N -0.246 118.557 118.700 0.171 0.000 2.348 283 N HA -0.158 4.577 4.740 -0.007 0.000 0.185 283 N C 1.295 176.874 175.510 0.116 0.000 1.019 283 N CA 0.796 53.939 53.050 0.155 0.000 0.880 283 N CB -0.337 38.286 38.487 0.226 0.000 0.965 283 N HN 0.250 nan 8.380 nan 0.000 0.437 284 F N 1.471 121.419 119.950 -0.002 0.000 2.743 284 F HA 0.128 4.651 4.527 -0.007 0.000 0.297 284 F C 0.560 176.306 175.800 -0.091 0.000 1.131 284 F CA 0.179 58.085 58.000 -0.156 0.000 1.426 284 F CB 0.234 39.141 39.000 -0.154 0.000 1.116 284 F HN -0.144 nan 8.300 nan 0.000 0.583 285 Q N 2.226 122.023 119.800 -0.004 0.000 3.254 285 Q HA 0.179 4.515 4.340 -0.007 0.000 0.315 285 Q C 0.699 176.639 176.000 -0.100 0.000 1.405 285 Q CA 0.311 56.100 55.803 -0.024 0.000 0.966 285 Q CB -0.758 28.021 28.738 0.069 0.000 1.706 285 Q HN 0.699 nan 8.270 nan 0.000 0.525 286 I N -4.687 115.630 120.570 -0.421 0.000 3.966 286 I HA 0.281 4.447 4.170 -0.007 0.000 0.324 286 I C -0.229 175.409 176.117 -0.799 0.000 1.517 286 I CA -0.224 60.788 61.300 -0.479 0.000 1.117 286 I CB 0.130 37.769 38.000 -0.603 0.000 1.190 286 I HN -0.097 nan 8.210 nan 0.000 0.466 287 F N 1.733 121.556 119.950 -0.212 0.000 2.706 287 F HA 0.206 4.729 4.527 -0.007 0.000 0.313 287 F C 1.338 177.074 175.800 -0.106 0.000 1.096 287 F CA -0.416 57.454 58.000 -0.217 0.000 1.219 287 F CB 0.225 39.077 39.000 -0.246 0.000 1.051 287 F HN 0.182 nan 8.300 nan 0.000 0.568 288 D N 0.048 120.518 120.400 0.117 0.000 2.402 288 D HA 0.096 4.732 4.640 -0.007 0.000 0.216 288 D C 0.105 176.532 176.300 0.211 0.000 1.128 288 D CA 0.073 54.160 54.000 0.145 0.000 0.833 288 D CB -0.417 40.467 40.800 0.139 0.000 0.971 288 D HN 0.218 nan 8.370 nan 0.000 0.503 289 F N -0.411 119.473 119.950 -0.110 0.000 2.745 289 F HA 0.723 5.245 4.527 -0.007 0.000 0.316 289 F C -1.350 174.308 175.800 -0.237 0.000 1.155 289 F CA -1.266 56.621 58.000 -0.187 0.000 0.937 289 F CB 1.051 39.869 39.000 -0.302 0.000 1.361 289 F HN -0.120 nan 8.300 nan 0.000 0.472 290 S N 0.731 116.139 115.700 -0.488 0.000 2.618 290 S HA 0.818 5.283 4.470 -0.007 0.000 0.277 290 S C -1.579 172.766 174.600 -0.425 0.000 1.138 290 S CA -0.988 56.874 58.200 -0.562 0.000 0.844 290 S CB 1.732 64.776 63.200 -0.260 0.000 1.127 290 S HN 0.894 nan 8.310 nan 0.000 0.474 291 L N 2.336 123.387 121.223 -0.287 0.000 2.325 291 L HA 0.517 4.853 4.340 -0.007 0.000 0.279 291 L C 1.069 177.952 176.870 0.022 0.000 1.054 291 L CA -0.694 54.112 54.840 -0.057 0.000 0.804 291 L CB 1.707 43.776 42.059 0.016 0.000 1.200 291 L HN 1.013 nan 8.230 nan 0.000 0.436 292 T N -2.145 112.479 114.554 0.117 0.000 2.802 292 T HA 0.067 4.413 4.350 -0.007 0.000 0.305 292 T C 1.024 175.764 174.700 0.067 0.000 1.053 292 T CA -0.672 61.483 62.100 0.092 0.000 1.058 292 T CB 0.958 69.896 68.868 0.117 0.000 0.988 292 T HN 0.527 nan 8.240 nan 0.000 0.539 293 E N 0.356 120.584 120.200 0.047 0.000 2.118 293 E HA -0.174 4.171 4.350 -0.007 0.000 0.195 293 E C 1.969 178.600 176.600 0.051 0.000 0.992 293 E CA 1.550 57.973 56.400 0.039 0.000 0.804 293 E CB -0.361 29.354 29.700 0.025 0.000 0.741 293 E HN 0.960 nan 8.360 nan 0.000 0.458 294 E N 0.977 121.209 120.200 0.054 0.000 2.077 294 E HA -0.213 4.133 4.350 -0.007 0.000 0.193 294 E C 1.699 178.338 176.600 0.066 0.000 0.989 294 E CA 1.187 57.619 56.400 0.052 0.000 0.800 294 E CB 0.049 29.777 29.700 0.047 0.000 0.746 294 E HN 0.292 nan 8.360 nan 0.000 0.452 295 E N -0.240 120.014 120.200 0.089 0.000 2.106 295 E HA -0.163 4.183 4.350 -0.007 0.000 0.192 295 E C 2.186 178.854 176.600 0.113 0.000 0.984 295 E CA 1.024 57.488 56.400 0.107 0.000 0.806 295 E CB -0.012 29.785 29.700 0.162 0.000 0.750 295 E HN 0.327 nan 8.360 nan 0.000 0.458 296 M N 0.809 120.489 119.600 0.134 0.000 2.108 296 M HA -0.178 4.297 4.480 -0.007 0.000 0.261 296 M C 1.950 178.357 176.300 0.179 0.000 1.066 296 M CA 1.647 57.074 55.300 0.212 0.000 1.107 296 M CB -0.700 31.991 32.600 0.151 0.000 1.356 296 M HN 0.003 nan 8.290 nan 0.000 0.406 297 K N -0.066 120.395 120.400 0.102 0.000 2.097 297 K HA -0.141 4.174 4.320 -0.007 0.000 0.205 297 K C 1.594 178.216 176.600 0.037 0.000 1.050 297 K CA 1.092 57.419 56.287 0.068 0.000 0.938 297 K CB -0.158 32.369 32.500 0.044 0.000 0.718 297 K HN 0.253 nan 8.250 nan 0.000 0.442 298 D N 1.018 121.436 120.400 0.030 0.000 2.133 298 D HA -0.169 4.467 4.640 -0.007 0.000 0.195 298 D C 1.795 178.072 176.300 -0.038 0.000 0.997 298 D CA 1.070 55.074 54.000 0.006 0.000 0.840 298 D CB -0.031 40.779 40.800 0.018 0.000 0.947 298 D HN 0.077 nan 8.370 nan 0.000 0.452 299 I N 1.029 121.546 120.570 -0.088 0.000 2.333 299 I HA -0.113 4.053 4.170 -0.007 0.000 0.246 299 I C 2.178 178.090 176.117 -0.341 0.000 1.106 299 I CA 0.767 61.891 61.300 -0.293 0.000 1.411 299 I CB -1.062 36.605 38.000 -0.556 0.000 1.082 299 I HN 0.056 nan 8.210 nan 0.000 0.420 300 E N 1.129 121.234 120.200 -0.159 0.000 2.130 300 E HA -0.199 4.147 4.350 -0.007 0.000 0.196 300 E C 2.144 178.726 176.600 -0.031 0.000 0.998 300 E CA 1.466 57.861 56.400 -0.009 0.000 0.806 300 E CB -0.155 29.619 29.700 0.123 0.000 0.738 300 E HN 0.469 nan 8.360 nan 0.000 0.459 301 A N 0.686 123.488 122.820 -0.029 0.000 2.209 301 A HA -0.047 4.269 4.320 -0.007 0.000 0.212 301 A C 1.929 179.504 177.584 -0.016 0.000 1.158 301 A CA 0.487 52.513 52.037 -0.019 0.000 0.742 301 A CB -0.353 18.640 19.000 -0.011 0.000 0.790 301 A HN 0.146 nan 8.150 nan 0.000 0.472 302 L N -0.145 121.071 121.223 -0.013 0.000 2.465 302 L HA -0.049 4.287 4.340 -0.007 0.000 0.224 302 L C 1.130 178.052 176.870 0.086 0.000 1.145 302 L CA -0.013 54.862 54.840 0.059 0.000 0.834 302 L CB -0.739 41.392 42.059 0.120 0.000 0.944 302 L HN 0.519 nan 8.230 nan 0.000 0.451 303 N N 1.635 120.352 118.700 0.029 0.000 2.301 303 N HA -0.114 4.621 4.740 -0.007 0.000 0.267 303 N C 0.556 176.051 175.510 -0.025 0.000 1.304 303 N CA 0.232 53.288 53.050 0.009 0.000 0.851 303 N CB 0.559 39.009 38.487 -0.061 0.000 1.070 303 N HN 0.270 nan 8.380 nan 0.000 0.483 304 K N 2.001 122.391 120.400 -0.017 0.000 2.354 304 K HA 0.005 4.320 4.320 -0.007 0.000 0.194 304 K C 0.306 176.898 176.600 -0.012 0.000 1.038 304 K CA -0.249 55.995 56.287 -0.071 0.000 1.052 304 K CB 0.158 32.547 32.500 -0.186 0.000 0.861 304 K HN 0.596 nan 8.250 nan 0.000 0.535 305 N N 1.279 119.997 118.700 0.030 0.000 2.721 305 N HA -0.154 4.581 4.740 -0.007 0.000 0.249 305 N C -1.546 174.139 175.510 0.292 0.000 1.072 305 N CA 0.483 53.602 53.050 0.116 0.000 0.710 305 N CB -1.116 37.373 38.487 0.003 0.000 0.993 305 N HN -0.072 nan 8.380 nan 0.000 0.547 306 V N 1.565 121.626 119.914 0.245 0.000 2.444 306 V HA 0.407 4.523 4.120 -0.007 0.000 0.294 306 V C 0.675 176.616 176.094 -0.256 0.000 1.022 306 V CA -0.757 61.531 62.300 -0.021 0.000 0.850 306 V CB 1.716 33.459 31.823 -0.133 0.000 0.992 306 V HN 0.117 nan 8.190 nan 0.000 0.426 307 R N 3.348 123.544 120.500 -0.507 0.000 2.390 307 R HA 0.397 4.733 4.340 -0.007 0.000 0.291 307 R C 0.299 176.383 176.300 -0.361 0.000 1.070 307 R CA -0.198 55.493 56.100 -0.682 0.000 1.014 307 R CB 0.863 30.697 30.300 -0.777 0.000 1.007 307 R HN 0.653 nan 8.270 nan 0.000 0.466 308 F N 0.624 120.535 119.950 -0.065 0.000 2.367 308 F HA -0.008 4.515 4.527 -0.007 0.000 0.298 308 F C 0.911 176.694 175.800 -0.028 0.000 1.094 308 F CA 0.232 58.206 58.000 -0.044 0.000 1.409 308 F CB 0.598 39.575 39.000 -0.039 0.000 1.064 308 F HN 0.145 nan 8.300 nan 0.000 0.528 309 V N 0.999 121.025 119.914 0.186 0.000 2.257 309 V HA 0.128 4.244 4.120 -0.007 0.000 0.269 309 V C 0.272 176.488 176.094 0.203 0.000 1.040 309 V CA -0.336 62.137 62.300 0.288 0.000 0.813 309 V CB 0.772 32.892 31.823 0.496 0.000 1.065 309 V HN 0.224 nan 8.190 nan 0.000 0.457 310 E N 3.465 123.794 120.200 0.214 0.000 2.276 310 E HA 0.228 4.574 4.350 -0.007 0.000 0.193 310 E C 0.586 177.449 176.600 0.438 0.000 0.983 310 E CA 0.049 56.606 56.400 0.262 0.000 0.861 310 E CB 0.286 30.082 29.700 0.161 0.000 0.817 310 E HN 0.626 nan 8.360 nan 0.000 0.485 311 L N 1.354 122.751 121.223 0.290 0.000 3.660 311 L HA -0.262 4.074 4.340 -0.007 0.000 0.440 311 L C 0.982 177.897 176.870 0.073 0.000 1.262 311 L CA -0.280 54.641 54.840 0.135 0.000 0.837 311 L CB -1.687 40.591 42.059 0.364 0.000 1.689 311 L HN 0.269 nan 8.230 nan 0.000 0.890 312 L N -0.279 120.947 121.223 0.006 0.000 2.191 312 L HA -0.211 4.125 4.340 -0.007 0.000 0.212 312 L C 2.663 179.432 176.870 -0.168 0.000 1.103 312 L CA 1.801 56.609 54.840 -0.054 0.000 0.769 312 L CB -0.360 41.694 42.059 -0.008 0.000 0.908 312 L HN 0.688 nan 8.230 nan 0.000 0.438 313 M N -2.018 117.398 119.600 -0.306 0.000 2.460 313 M HA -0.167 4.308 4.480 -0.007 0.000 0.263 313 M C 0.912 176.991 176.300 -0.369 0.000 1.071 313 M CA 1.581 56.678 55.300 -0.339 0.000 1.096 313 M CB -0.776 31.537 32.600 -0.478 0.000 1.408 313 M HN 0.280 nan 8.290 nan 0.000 0.463 314 W N 1.505 122.674 121.300 -0.218 0.000 3.102 314 W HA 0.377 5.032 4.660 -0.007 0.000 0.401 314 W C 1.571 177.940 176.519 -0.249 0.000 1.070 314 W CA -0.706 56.536 57.345 -0.172 0.000 1.921 314 W CB -0.820 28.593 29.460 -0.079 0.000 1.118 314 W HN 0.370 nan 8.180 nan 0.000 0.647 315 R N 1.130 121.409 120.500 -0.369 0.000 2.200 315 R HA -0.144 4.192 4.340 -0.007 0.000 0.234 315 R C 1.453 177.671 176.300 -0.137 0.000 1.127 315 R CA 1.745 57.370 56.100 -0.793 0.000 0.989 315 R CB -0.168 29.832 30.300 -0.500 0.000 0.869 315 R HN 0.112 nan 8.270 nan 0.000 0.459 316 D N -1.177 119.263 120.400 0.065 0.000 2.339 316 D HA -0.095 4.540 4.640 -0.007 0.000 0.217 316 D C 0.367 176.776 176.300 0.182 0.000 1.050 316 D CA 0.125 54.223 54.000 0.163 0.000 0.856 316 D CB -0.344 40.574 40.800 0.198 0.000 0.922 316 D HN 0.120 nan 8.370 nan 0.000 0.518 317 H N 1.510 120.579 119.070 -0.003 0.000 2.764 317 H HA 0.091 4.642 4.556 -0.007 0.000 0.341 317 H C -1.560 173.719 175.328 -0.082 0.000 1.072 317 H CA -1.134 54.746 56.048 -0.280 0.000 1.444 317 H CB 1.795 31.216 29.762 -0.569 0.000 1.458 317 H HN -0.190 nan 8.280 nan 0.000 0.572 318 P HA -0.124 nan 4.420 nan 0.000 0.218 318 P C 0.493 177.859 177.300 0.110 0.000 1.146 318 P CA 1.218 64.310 63.100 -0.013 0.000 0.813 318 P CB 0.424 32.053 31.700 -0.118 0.000 0.778 319 E N -2.192 118.183 120.200 0.291 0.000 2.499 319 E HA 0.053 4.398 4.350 -0.007 0.000 0.199 319 E C -0.101 176.428 176.600 -0.119 0.000 1.016 319 E CA -0.717 55.703 56.400 0.034 0.000 0.933 319 E CB -0.613 29.044 29.700 -0.072 0.000 1.050 319 E HN 0.384 nan 8.360 nan 0.000 0.462 320 Y N 3.640 123.853 120.300 -0.146 0.000 2.805 320 Y HA -0.057 4.489 4.550 -0.007 0.000 0.331 320 Y C -1.218 174.436 175.900 -0.411 0.000 1.241 320 Y CA -0.707 57.201 58.100 -0.320 0.000 1.546 320 Y CB 0.889 39.182 38.460 -0.280 0.000 1.248 320 Y HN -0.014 nan 8.280 nan 0.000 0.559 321 P HA -0.025 nan 4.420 nan 0.000 0.245 321 P C 0.265 177.224 177.300 -0.569 0.000 1.203 321 P CA 1.031 63.645 63.100 -0.810 0.000 0.792 321 P CB 0.097 31.302 31.700 -0.826 0.000 0.997 322 F N -1.647 117.792 119.950 -0.851 0.000 2.653 322 F HA 0.193 4.715 4.527 -0.007 0.000 0.304 322 F C 2.250 178.021 175.800 -0.049 0.000 1.092 322 F CA -0.581 57.187 58.000 -0.387 0.000 1.279 322 F CB -0.252 38.533 39.000 -0.358 0.000 1.044 322 F HN -0.072 nan 8.300 nan 0.000 0.564 323 H N 0.133 119.355 119.070 0.253 0.000 2.357 323 H HA -0.031 4.520 4.556 -0.007 0.000 0.301 323 H C 0.455 175.866 175.328 0.138 0.000 1.082 323 H CA 0.842 57.033 56.048 0.239 0.000 1.342 323 H CB -0.343 29.541 29.762 0.203 0.000 1.389 323 H HN 0.129 nan 8.280 nan 0.000 0.511 324 D N 0.769 121.289 120.400 0.199 0.000 2.382 324 D HA -0.050 4.586 4.640 -0.007 0.000 0.240 324 D C 1.553 177.920 176.300 0.112 0.000 1.146 324 D CA 0.032 54.087 54.000 0.092 0.000 0.897 324 D CB 1.051 41.837 40.800 -0.023 0.000 1.197 324 D HN 0.294 nan 8.370 nan 0.000 0.432 325 E N 0.793 121.049 120.200 0.093 0.000 2.070 325 E HA -0.203 4.143 4.350 -0.007 0.000 0.197 325 E C -0.156 176.602 176.600 0.265 0.000 1.004 325 E CA 1.439 57.942 56.400 0.172 0.000 0.805 325 E CB 0.194 30.018 29.700 0.207 0.000 0.744 325 E HN 0.620 nan 8.360 nan 0.000 0.451 326 Y N 0.000 120.308 120.300 0.014 0.000 2.660 326 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 326 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 326 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758