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 3cav_1_A 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 0.000 176.295 176.300 -0.009 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.012 0.000 0.868 2 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 3 L N 2.350 123.581 121.223 0.014 0.000 2.307 3 L HA 0.519 4.857 4.340 -0.002 0.000 0.282 3 L C 0.396 177.238 176.870 -0.045 0.000 1.051 3 L CA -0.227 54.631 54.840 0.029 0.000 0.804 3 L CB 1.726 43.890 42.059 0.175 0.000 1.197 3 L HN 0.118 nan 8.230 nan 0.000 0.431 4 S N 1.176 116.704 115.700 -0.287 0.000 2.651 4 S HA 0.633 5.102 4.470 -0.002 0.000 0.279 4 S C 0.497 174.578 174.600 -0.864 0.000 1.148 4 S CA -0.172 57.785 58.200 -0.406 0.000 0.837 4 S CB 1.699 64.800 63.200 -0.165 0.000 1.138 4 S HN 0.616 nan 8.310 nan 0.000 0.478 5 A N 0.981 123.383 122.820 -0.697 0.000 1.940 5 A HA 0.211 4.529 4.320 -0.002 0.000 0.219 5 A C 2.199 179.762 177.584 -0.033 0.000 1.176 5 A CA 2.016 53.752 52.037 -0.502 0.000 0.631 5 A CB -1.499 17.455 19.000 -0.076 0.000 0.814 5 A HN 1.492 nan 8.150 nan 0.000 0.446 6 A N -1.798 120.985 122.820 -0.062 0.000 1.970 6 A HA 0.306 4.625 4.320 -0.002 0.000 0.216 6 A C 1.349 178.876 177.584 -0.095 0.000 1.170 6 A CA 1.314 53.338 52.037 -0.023 0.000 0.645 6 A CB -0.172 18.817 19.000 -0.019 0.000 0.816 6 A HN 0.654 nan 8.150 nan 0.000 0.447 7 S N 0.242 115.859 115.700 -0.139 0.000 2.721 7 S HA 0.463 4.931 4.470 -0.002 0.000 0.264 7 S C -0.442 174.056 174.600 -0.170 0.000 1.161 7 S CA -0.588 57.504 58.200 -0.179 0.000 1.113 7 S CB 0.149 63.287 63.200 -0.104 0.000 1.079 7 S HN 0.569 nan 8.310 nan 0.000 0.479 8 H N 2.813 121.791 119.070 -0.154 0.000 2.885 8 H HA 0.400 4.955 4.556 -0.002 0.000 0.237 8 H C -0.335 174.973 175.328 -0.033 0.000 1.229 8 H CA -0.674 55.300 56.048 -0.123 0.000 0.947 8 H CB -0.209 29.427 29.762 -0.210 0.000 2.223 8 H HN 0.363 nan 8.280 nan 0.000 0.628 9 R N 1.966 122.410 120.500 -0.095 0.000 2.308 9 R HA 0.458 4.797 4.340 -0.002 0.000 0.305 9 R C 0.347 176.634 176.300 -0.022 0.000 1.053 9 R CA -0.490 55.574 56.100 -0.060 0.000 0.957 9 R CB 1.609 31.859 30.300 -0.082 0.000 1.022 9 R HN 0.390 nan 8.270 nan 0.000 0.461 10 I N 0.277 120.837 120.570 -0.016 0.000 2.607 10 I HA 0.585 4.753 4.170 -0.002 0.000 0.305 10 I C -2.335 173.775 176.117 -0.013 0.000 0.995 10 I CA -3.175 58.119 61.300 -0.010 0.000 1.148 10 I CB 2.006 40.005 38.000 -0.002 0.000 1.323 10 I HN 0.383 nan 8.210 nan 0.000 0.461 11 P HA 0.237 nan 4.420 nan 0.000 0.271 11 P C -1.004 176.304 177.300 0.013 0.000 1.216 11 P CA 0.015 63.118 63.100 0.005 0.000 0.771 11 P CB 1.309 33.011 31.700 0.003 0.000 0.864 12 L N 2.283 123.524 121.223 0.029 0.000 2.344 12 L HA 0.221 4.560 4.340 -0.002 0.000 0.272 12 L C 2.051 178.946 176.870 0.042 0.000 1.035 12 L CA -0.468 54.398 54.840 0.044 0.000 0.807 12 L CB 1.461 43.564 42.059 0.074 0.000 1.237 12 L HN 0.389 nan 8.230 nan 0.000 0.442 13 S N -0.817 114.910 115.700 0.045 0.000 2.469 13 S HA -0.161 4.307 4.470 -0.002 0.000 0.238 13 S C 0.940 175.572 174.600 0.053 0.000 0.998 13 S CA 1.121 59.346 58.200 0.042 0.000 0.957 13 S CB -0.394 62.832 63.200 0.043 0.000 0.764 13 S HN 0.820 nan 8.310 nan 0.000 0.514 14 D N -0.085 120.354 120.400 0.065 0.000 2.325 14 D HA 0.305 4.944 4.640 -0.002 0.000 0.225 14 D C 1.364 177.693 176.300 0.049 0.000 1.096 14 D CA 0.457 54.499 54.000 0.069 0.000 0.844 14 D CB -0.466 40.383 40.800 0.082 0.000 0.925 14 D HN 0.553 nan 8.370 nan 0.000 0.513 15 G N -0.086 108.737 108.800 0.040 0.000 2.213 15 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.236 15 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.236 15 G C 0.321 175.239 174.900 0.031 0.000 0.991 15 G CA 0.134 45.251 45.100 0.029 0.000 0.629 15 G HN 0.639 nan 8.290 nan 0.000 0.517 16 N N 0.521 119.248 118.700 0.045 0.000 2.495 16 N HA 0.729 5.467 4.740 -0.002 0.000 0.294 16 N C 0.391 175.942 175.510 0.070 0.000 1.276 16 N CA 0.586 53.673 53.050 0.062 0.000 0.973 16 N CB 1.179 39.717 38.487 0.085 0.000 1.143 16 N HN 0.826 nan 8.380 nan 0.000 0.589 17 S N -0.633 115.125 115.700 0.097 0.000 2.618 17 S HA 0.615 5.083 4.470 -0.002 0.000 0.277 17 S C -1.094 173.521 174.600 0.025 0.000 1.138 17 S CA -0.895 57.335 58.200 0.051 0.000 0.844 17 S CB 0.882 64.094 63.200 0.020 0.000 1.127 17 S HN 0.578 nan 8.310 nan 0.000 0.474 18 I N 0.998 121.483 120.570 -0.140 0.000 2.619 18 I HA 0.520 4.689 4.170 -0.002 0.000 0.292 18 I C -3.041 172.894 176.117 -0.304 0.000 1.100 18 I CA -2.783 58.211 61.300 -0.509 0.000 1.043 18 I CB 2.641 40.260 38.000 -0.634 0.000 1.239 18 I HN 0.431 nan 8.210 nan 0.000 0.420 19 P HA 0.187 nan 4.420 nan 0.000 0.271 19 P C 0.624 178.049 177.300 0.209 0.000 1.220 19 P CA 0.171 63.303 63.100 0.052 0.000 0.768 19 P CB 0.760 32.556 31.700 0.160 0.000 0.848 20 I N 3.457 124.206 120.570 0.299 0.000 2.850 20 I HA -0.053 4.115 4.170 -0.002 0.000 0.266 20 I C 0.718 176.948 176.117 0.188 0.000 1.257 20 I CA 0.946 62.370 61.300 0.207 0.000 1.465 20 I CB 0.074 38.177 38.000 0.172 0.000 1.091 20 I HN 0.299 nan 8.210 nan 0.000 0.467 21 I N -0.165 120.557 120.570 0.254 0.000 2.619 21 I HA 0.586 4.755 4.170 -0.002 0.000 0.292 21 I C -0.264 175.981 176.117 0.213 0.000 1.100 21 I CA -0.529 60.864 61.300 0.156 0.000 1.043 21 I CB 1.653 39.677 38.000 0.040 0.000 1.239 21 I HN -0.075 nan 8.210 nan 0.000 0.420 22 G N 5.950 114.792 108.800 0.070 0.000 2.694 22 G HA2 0.548 4.506 3.960 -0.002 0.000 0.290 22 G HA3 0.548 4.506 3.960 -0.002 0.000 0.290 22 G C -2.143 172.875 174.900 0.196 0.000 1.386 22 G CA -0.744 44.344 45.100 -0.020 0.000 0.872 22 G HN 0.527 nan 8.290 nan 0.000 0.475 23 L N 1.468 122.803 121.223 0.186 0.000 2.264 23 L HA 0.710 5.048 4.340 -0.002 0.000 0.289 23 L C 0.820 177.759 176.870 0.116 0.000 1.044 23 L CA -0.216 54.684 54.840 0.100 0.000 0.807 23 L CB 0.814 42.804 42.059 -0.115 0.000 1.192 23 L HN 0.656 nan 8.230 nan 0.000 0.425 24 G N 2.063 110.940 108.800 0.128 0.000 2.503 24 G HA2 0.414 4.372 3.960 -0.002 0.000 0.257 24 G HA3 0.414 4.372 3.960 -0.002 0.000 0.257 24 G C 0.383 175.390 174.900 0.178 0.000 1.214 24 G CA 0.281 45.473 45.100 0.154 0.000 0.839 24 G HN 0.806 nan 8.290 nan 0.000 0.559 25 T N -1.734 112.966 114.554 0.244 0.000 3.231 25 T HA 0.174 4.522 4.350 -0.002 0.000 0.292 25 T C -0.049 174.721 174.700 0.117 0.000 1.001 25 T CA -0.448 61.822 62.100 0.284 0.000 0.920 25 T CB -0.396 68.707 68.868 0.393 0.000 1.140 25 T HN 0.402 nan 8.240 nan 0.000 0.525 26 Y N 2.229 122.371 120.300 -0.263 0.000 2.346 26 Y HA 0.576 5.125 4.550 -0.002 0.000 0.330 26 Y C -0.022 175.652 175.900 -0.376 0.000 1.178 26 Y CA -0.234 57.498 58.100 -0.613 0.000 1.331 26 Y CB 0.957 38.875 38.460 -0.904 0.000 1.253 26 Y HN 0.261 nan 8.280 nan 0.000 0.529 27 S N 4.726 119.687 115.700 -1.231 0.000 2.562 27 S HA 0.141 4.610 4.470 -0.002 0.000 0.274 27 S C -1.444 172.689 174.600 -0.779 0.000 1.160 27 S CA -0.947 56.780 58.200 -0.788 0.000 0.933 27 S CB 0.734 63.663 63.200 -0.450 0.000 1.100 27 S HN 0.815 nan 8.310 nan 0.000 0.468 28 E N 4.799 124.738 120.200 -0.436 0.000 2.757 28 E HA 0.008 4.356 4.350 -0.002 0.000 0.238 28 E C -1.673 174.835 176.600 -0.154 0.000 1.057 28 E CA -1.016 55.260 56.400 -0.205 0.000 0.952 28 E CB 0.482 30.170 29.700 -0.021 0.000 0.934 28 E HN 0.286 nan 8.360 nan 0.000 0.518 29 P HA -0.290 nan 4.420 nan 0.000 0.214 29 P C 0.802 178.090 177.300 -0.020 0.000 1.172 29 P CA 2.374 65.438 63.100 -0.061 0.000 0.925 29 P CB 0.057 31.746 31.700 -0.019 0.000 0.793 30 K N -0.300 120.098 120.400 -0.003 0.000 2.211 30 K HA -0.101 4.217 4.320 -0.002 0.000 0.204 30 K C 1.610 178.214 176.600 0.006 0.000 1.047 30 K CA 2.183 58.474 56.287 0.008 0.000 0.935 30 K CB -0.902 31.608 32.500 0.016 0.000 0.728 30 K HN 0.217 nan 8.250 nan 0.000 0.452 31 S N -1.117 114.582 115.700 -0.000 0.000 2.559 31 S HA 0.125 4.593 4.470 -0.002 0.000 0.226 31 S C -0.031 174.572 174.600 0.004 0.000 1.000 31 S CA -0.736 57.466 58.200 0.003 0.000 0.948 31 S CB 0.228 63.431 63.200 0.005 0.000 0.870 31 S HN 0.129 nan 8.310 nan 0.000 0.497 32 T N 5.856 120.411 114.554 0.002 0.000 2.744 32 T HA 0.473 4.821 4.350 -0.002 0.000 0.291 32 T C -2.621 172.096 174.700 0.029 0.000 0.957 32 T CA -1.222 60.894 62.100 0.027 0.000 1.002 32 T CB 1.236 70.128 68.868 0.040 0.000 0.919 32 T HN 0.252 nan 8.240 nan 0.000 0.468 33 P HA 0.219 nan 4.420 nan 0.000 0.268 33 P C -0.394 176.906 177.300 0.000 0.000 1.204 33 P CA -0.575 62.532 63.100 0.012 0.000 0.768 33 P CB 0.675 32.380 31.700 0.008 0.000 0.842 34 K N 1.623 122.022 120.400 -0.000 0.000 2.485 34 K HA 0.324 4.642 4.320 -0.002 0.000 0.277 34 K C 1.571 178.150 176.600 -0.036 0.000 0.990 34 K CA 1.521 57.805 56.287 -0.005 0.000 0.994 34 K CB -0.659 31.851 32.500 0.017 0.000 0.906 34 K HN 0.813 nan 8.250 nan 0.000 0.488 35 G N 1.104 109.862 108.800 -0.070 0.000 2.241 35 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.244 35 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.244 35 G C 1.173 175.962 174.900 -0.185 0.000 0.998 35 G CA 0.676 45.712 45.100 -0.107 0.000 0.621 35 G HN 0.671 nan 8.290 nan 0.000 0.519 36 A N -0.157 122.541 122.820 -0.202 0.000 1.908 36 A HA 0.032 4.351 4.320 -0.002 0.000 0.218 36 A C 2.741 179.865 177.584 -0.766 0.000 1.181 36 A CA 2.708 54.541 52.037 -0.340 0.000 0.627 36 A CB -1.226 17.673 19.000 -0.168 0.000 0.818 36 A HN 1.548 nan 8.150 nan 0.000 0.445 37 C N -0.803 118.037 119.300 -0.766 0.000 2.436 37 C HA 0.082 4.541 4.460 -0.002 0.000 0.277 37 C C 3.189 177.875 174.990 -0.507 0.000 1.241 37 C CA 1.318 59.810 59.018 -0.877 0.000 1.721 37 C CB -1.358 26.177 27.740 -0.343 0.000 2.043 37 C HN 0.699 nan 8.230 nan 0.000 0.472 38 A N -0.259 122.362 122.820 -0.331 0.000 1.892 38 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 38 A C 2.295 179.752 177.584 -0.211 0.000 1.188 38 A CA 2.827 54.730 52.037 -0.224 0.000 0.631 38 A CB -1.447 17.453 19.000 -0.167 0.000 0.822 38 A HN 0.659 nan 8.150 nan 0.000 0.447 39 T N -0.010 114.403 114.554 -0.235 0.000 2.746 39 T HA -0.108 4.240 4.350 -0.002 0.000 0.267 39 T C 2.250 176.830 174.700 -0.201 0.000 1.039 39 T CA 1.725 63.712 62.100 -0.188 0.000 1.142 39 T CB -0.322 68.444 68.868 -0.170 0.000 0.866 39 T HN 0.510 nan 8.240 nan 0.000 0.444 40 S N 0.807 116.323 115.700 -0.308 0.000 2.382 40 S HA -0.060 4.409 4.470 -0.002 0.000 0.228 40 S C 2.292 176.779 174.600 -0.189 0.000 1.027 40 S CA 0.675 58.726 58.200 -0.248 0.000 0.991 40 S CB -0.403 62.583 63.200 -0.357 0.000 0.823 40 S HN 0.275 nan 8.310 nan 0.000 0.469 41 V N 1.905 121.708 119.914 -0.185 0.000 2.427 41 V HA -0.140 3.978 4.120 -0.002 0.000 0.248 41 V C 2.258 178.286 176.094 -0.110 0.000 1.051 41 V CA 1.484 63.709 62.300 -0.126 0.000 1.048 41 V CB -0.486 31.286 31.823 -0.085 0.000 0.666 41 V HN 0.418 nan 8.190 nan 0.000 0.456 42 K N -0.279 120.057 120.400 -0.106 0.000 2.057 42 K HA -0.113 4.205 4.320 -0.002 0.000 0.206 42 K C 2.100 178.656 176.600 -0.073 0.000 1.050 42 K CA 1.276 57.517 56.287 -0.077 0.000 0.935 42 K CB -0.348 32.108 32.500 -0.073 0.000 0.715 42 K HN 0.319 nan 8.250 nan 0.000 0.439 43 V N 1.430 121.290 119.914 -0.089 0.000 2.343 43 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 43 V C 2.357 178.397 176.094 -0.091 0.000 1.051 43 V CA 2.011 64.267 62.300 -0.072 0.000 1.036 43 V CB -0.640 31.143 31.823 -0.067 0.000 0.654 43 V HN 0.354 nan 8.190 nan 0.000 0.451 44 A N 0.053 122.761 122.820 -0.186 0.000 1.883 44 A HA -0.213 4.105 4.320 -0.002 0.000 0.217 44 A C 2.179 179.710 177.584 -0.089 0.000 1.186 44 A CA 2.135 53.965 52.037 -0.345 0.000 0.624 44 A CB -0.593 18.002 19.000 -0.674 0.000 0.822 44 A HN 0.502 nan 8.150 nan 0.000 0.444 45 I N -0.198 120.340 120.570 -0.054 0.000 2.226 45 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 45 I C 1.813 177.929 176.117 -0.001 0.000 1.100 45 I CA 1.512 62.818 61.300 0.009 0.000 1.374 45 I CB -0.503 37.503 38.000 0.010 0.000 1.057 45 I HN 0.261 nan 8.210 nan 0.000 0.413 46 D N 0.401 120.793 120.400 -0.014 0.000 2.144 46 D HA -0.135 4.503 4.640 -0.002 0.000 0.199 46 D C 2.186 178.484 176.300 -0.003 0.000 0.984 46 D CA 1.449 55.447 54.000 -0.004 0.000 0.834 46 D CB -0.250 40.548 40.800 -0.004 0.000 0.955 46 D HN 0.278 nan 8.370 nan 0.000 0.465 47 T N -1.215 113.329 114.554 -0.017 0.000 2.904 47 T HA 0.136 4.484 4.350 -0.002 0.000 0.267 47 T C 1.570 176.125 174.700 -0.240 0.000 1.059 47 T CA 1.416 63.490 62.100 -0.043 0.000 1.137 47 T CB 0.249 69.133 68.868 0.027 0.000 0.879 47 T HN 0.364 nan 8.240 nan 0.000 0.467 48 G N -0.632 108.000 108.800 -0.281 0.000 2.425 48 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.177 48 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.177 48 G C -0.156 174.548 174.900 -0.327 0.000 0.999 48 G CA -0.807 44.083 45.100 -0.351 0.000 0.723 48 G HN 0.408 nan 8.290 nan 0.000 0.491 49 Y N 1.154 121.167 120.300 -0.478 0.000 2.497 49 Y HA 0.539 5.087 4.550 -0.003 0.000 0.334 49 Y C 1.677 177.621 175.900 0.073 0.000 1.199 49 Y CA 0.187 58.228 58.100 -0.098 0.000 1.425 49 Y CB 0.680 39.109 38.460 -0.052 0.000 1.291 49 Y HN -0.022 nan 8.280 nan 0.000 0.562 50 R N 1.127 121.844 120.500 0.360 0.000 2.549 50 R HA 0.089 4.427 4.340 -0.002 0.000 0.361 50 R C -0.841 175.691 176.300 0.385 0.000 0.969 50 R CA -0.122 56.149 56.100 0.286 0.000 1.158 50 R CB 0.053 30.465 30.300 0.186 0.000 1.456 50 R HN 0.795 nan 8.270 nan 0.000 0.540 51 H N 0.295 119.555 119.070 0.317 0.000 2.667 51 H HA 0.454 5.009 4.556 -0.002 0.000 0.353 51 H C -1.034 174.499 175.328 0.341 0.000 1.072 51 H CA -0.702 55.545 56.048 0.332 0.000 1.214 51 H CB 1.394 31.280 29.762 0.207 0.000 1.600 51 H HN -0.183 nan 8.280 nan 0.000 0.527 52 I N 4.535 125.501 120.570 0.661 0.000 2.498 52 I HA 0.155 4.323 4.170 -0.002 0.000 0.290 52 I C -0.431 175.949 176.117 0.439 0.000 1.032 52 I CA -0.531 61.029 61.300 0.435 0.000 1.073 52 I CB 1.710 39.968 38.000 0.429 0.000 1.251 52 I HN 0.736 nan 8.210 nan 0.000 0.426 53 D N 4.298 124.858 120.400 0.265 0.000 2.308 53 D HA 0.677 5.316 4.640 -0.002 0.000 0.242 53 D C -0.397 176.067 176.300 0.273 0.000 1.059 53 D CA -0.034 54.090 54.000 0.206 0.000 0.830 53 D CB 2.741 43.659 40.800 0.196 0.000 1.161 53 D HN 0.791 nan 8.370 nan 0.000 0.494 54 G N 1.054 109.946 108.800 0.153 0.000 2.749 54 G HA2 0.756 4.715 3.960 -0.002 0.000 0.300 54 G HA3 0.756 4.715 3.960 -0.002 0.000 0.300 54 G C -1.801 172.988 174.900 -0.184 0.000 1.352 54 G CA -0.338 44.900 45.100 0.229 0.000 0.789 54 G HN 0.655 nan 8.290 nan 0.000 0.509 55 A N -1.889 120.659 122.820 -0.452 0.000 2.582 55 A HA 0.555 4.874 4.320 -0.002 0.000 0.297 55 A C -0.163 177.291 177.584 -0.218 0.000 1.059 55 A CA -0.256 51.477 52.037 -0.507 0.000 0.705 55 A CB 0.482 18.811 19.000 -1.117 0.000 1.279 55 A HN 1.466 nan 8.150 nan 0.000 0.404 56 Y N 2.523 122.778 120.300 -0.074 0.000 2.207 56 Y HA -0.229 4.320 4.550 -0.002 0.000 0.287 56 Y C 1.930 177.838 175.900 0.013 0.000 1.156 56 Y CA 2.791 60.903 58.100 0.019 0.000 1.182 56 Y CB -0.072 38.427 38.460 0.065 0.000 0.979 56 Y HN 0.680 nan 8.280 nan 0.000 0.521 57 I N -2.868 117.698 120.570 -0.007 0.000 3.176 57 I HA -0.224 3.945 4.170 -0.002 0.000 0.275 57 I C 1.268 177.471 176.117 0.144 0.000 1.298 57 I CA 1.102 62.377 61.300 -0.043 0.000 1.445 57 I CB -0.938 36.919 38.000 -0.237 0.000 1.075 57 I HN 0.215 nan 8.210 nan 0.000 0.482 58 Y N 1.655 121.964 120.300 0.015 0.000 2.583 58 Y HA -0.037 4.511 4.550 -0.002 0.000 0.293 58 Y C 1.035 176.915 175.900 -0.033 0.000 1.157 58 Y CA -0.485 57.660 58.100 0.075 0.000 1.315 58 Y CB 0.124 38.661 38.460 0.128 0.000 1.021 58 Y HN 0.354 nan 8.280 nan 0.000 0.536 59 Q N -0.463 119.364 119.800 0.045 0.000 2.324 59 Q HA -0.261 4.078 4.340 -0.002 0.000 0.200 59 Q C -0.155 175.868 176.000 0.040 0.000 0.645 59 Q CA 1.471 57.260 55.803 -0.023 0.000 1.377 59 Q CB -2.178 26.569 28.738 0.014 0.000 1.486 59 Q HN 0.716 nan 8.270 nan 0.000 0.796 60 N N -0.749 117.965 118.700 0.022 0.000 2.241 60 N HA 0.146 4.885 4.740 -0.002 0.000 0.238 60 N C 0.884 176.284 175.510 -0.182 0.000 1.244 60 N CA 0.376 53.346 53.050 -0.134 0.000 0.880 60 N CB 0.220 38.664 38.487 -0.072 0.000 1.179 60 N HN 0.268 nan 8.380 nan 0.000 0.513 61 E N 0.887 121.072 120.200 -0.026 0.000 2.160 61 E HA -0.267 4.081 4.350 -0.002 0.000 0.195 61 E C 1.426 177.997 176.600 -0.048 0.000 0.991 61 E CA 1.305 57.713 56.400 0.014 0.000 0.810 61 E CB -0.103 29.662 29.700 0.107 0.000 0.742 61 E HN 0.631 nan 8.360 nan 0.000 0.466 62 H N -0.342 118.712 119.070 -0.028 0.000 2.423 62 H HA -0.025 4.530 4.556 -0.002 0.000 0.297 62 H C 1.491 176.786 175.328 -0.056 0.000 1.075 62 H CA 1.246 57.270 56.048 -0.039 0.000 1.342 62 H CB -0.324 29.422 29.762 -0.027 0.000 1.395 62 H HN 0.291 nan 8.280 nan 0.000 0.530 63 E N 0.789 120.631 120.200 -0.596 0.000 2.150 63 E HA -0.067 4.281 4.350 -0.002 0.000 0.193 63 E C 2.492 178.971 176.600 -0.203 0.000 0.985 63 E CA 1.001 57.188 56.400 -0.356 0.000 0.814 63 E CB 0.216 29.673 29.700 -0.405 0.000 0.752 63 E HN 0.252 nan 8.360 nan 0.000 0.466 64 V N 0.721 120.529 119.914 -0.177 0.000 2.358 64 V HA -0.188 3.930 4.120 -0.002 0.000 0.246 64 V C 2.347 178.343 176.094 -0.164 0.000 1.047 64 V CA 1.996 64.218 62.300 -0.131 0.000 1.035 64 V CB -0.856 30.907 31.823 -0.100 0.000 0.658 64 V HN 0.389 nan 8.190 nan 0.000 0.452 65 G N -0.525 108.166 108.800 -0.182 0.000 2.418 65 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.217 65 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.217 65 G C 1.428 176.264 174.900 -0.107 0.000 1.158 65 G CA 0.850 45.851 45.100 -0.166 0.000 0.771 65 G HN 0.574 nan 8.290 nan 0.000 0.545 66 E N 0.625 120.776 120.200 -0.081 0.000 2.058 66 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 66 E C 2.934 179.494 176.600 -0.067 0.000 0.997 66 E CA 0.955 57.320 56.400 -0.060 0.000 0.801 66 E CB -0.227 29.445 29.700 -0.046 0.000 0.746 66 E HN 0.410 nan 8.360 nan 0.000 0.450 67 A N 1.212 123.983 122.820 -0.082 0.000 1.877 67 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 67 A C 2.224 179.773 177.584 -0.059 0.000 1.186 67 A CA 1.189 53.181 52.037 -0.074 0.000 0.620 67 A CB -0.648 18.299 19.000 -0.088 0.000 0.822 67 A HN 0.142 nan 8.150 nan 0.000 0.443 68 I N -0.938 119.592 120.570 -0.066 0.000 2.208 68 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 68 I C 2.789 178.875 176.117 -0.052 0.000 1.097 68 I CA 1.497 62.765 61.300 -0.053 0.000 1.363 68 I CB -0.321 37.633 38.000 -0.076 0.000 1.051 68 I HN 0.294 nan 8.210 nan 0.000 0.413 69 R N 0.257 120.719 120.500 -0.063 0.000 2.115 69 R HA -0.185 4.153 4.340 -0.002 0.000 0.230 69 R C 2.190 178.467 176.300 -0.038 0.000 1.111 69 R CA 1.240 57.309 56.100 -0.053 0.000 0.976 69 R CB -0.226 30.040 30.300 -0.057 0.000 0.870 69 R HN 0.435 nan 8.270 nan 0.000 0.445 70 E N 0.829 121.006 120.200 -0.038 0.000 2.072 70 E HA -0.156 4.192 4.350 -0.002 0.000 0.191 70 E C 1.439 178.024 176.600 -0.025 0.000 0.985 70 E CA 0.955 57.336 56.400 -0.031 0.000 0.801 70 E CB 0.295 29.974 29.700 -0.035 0.000 0.750 70 E HN -0.007 nan 8.360 nan 0.000 0.452 71 K N 0.366 120.751 120.400 -0.024 0.000 2.217 71 K HA -0.036 4.282 4.320 -0.002 0.000 0.202 71 K C 2.039 178.634 176.600 -0.009 0.000 1.051 71 K CA 0.632 56.911 56.287 -0.014 0.000 0.952 71 K CB -0.059 32.434 32.500 -0.011 0.000 0.736 71 K HN 0.342 nan 8.250 nan 0.000 0.453 72 I N 0.535 121.097 120.570 -0.013 0.000 2.406 72 I HA -0.169 3.999 4.170 -0.002 0.000 0.249 72 I C 2.209 178.320 176.117 -0.010 0.000 1.122 72 I CA 0.742 62.036 61.300 -0.010 0.000 1.431 72 I CB -0.212 37.777 38.000 -0.018 0.000 1.087 72 I HN -0.016 nan 8.210 nan 0.000 0.424 73 A N 0.099 122.911 122.820 -0.014 0.000 2.015 73 A HA -0.168 4.150 4.320 -0.002 0.000 0.219 73 A C 2.126 179.705 177.584 -0.009 0.000 1.163 73 A CA 1.264 53.294 52.037 -0.012 0.000 0.646 73 A CB -0.431 18.560 19.000 -0.016 0.000 0.806 73 A HN 0.393 nan 8.150 nan 0.000 0.448 74 E N -1.598 118.596 120.200 -0.009 0.000 2.358 74 E HA 0.137 4.486 4.350 -0.002 0.000 0.195 74 E C 1.249 177.848 176.600 -0.002 0.000 1.010 74 E CA 0.383 56.780 56.400 -0.006 0.000 0.856 74 E CB -0.127 29.569 29.700 -0.007 0.000 0.795 74 E HN 0.743 nan 8.360 nan 0.000 0.504 75 G N 1.348 110.148 108.800 -0.000 0.000 2.157 75 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.248 75 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.248 75 G C 1.044 175.948 174.900 0.007 0.000 0.979 75 G CA 0.503 45.605 45.100 0.003 0.000 0.650 75 G HN 0.056 nan 8.290 nan 0.000 0.529 76 K N -0.316 120.088 120.400 0.007 0.000 2.097 76 K HA 0.200 4.519 4.320 -0.002 0.000 0.205 76 K C 1.458 178.068 176.600 0.017 0.000 1.050 76 K CA 1.902 58.195 56.287 0.011 0.000 0.938 76 K CB -0.212 32.294 32.500 0.009 0.000 0.718 76 K HN 1.214 nan 8.250 nan 0.000 0.442 77 V N -2.185 117.739 119.914 0.017 0.000 3.188 77 V HA 0.521 4.639 4.120 -0.002 0.000 0.305 77 V C -0.733 175.374 176.094 0.020 0.000 1.232 77 V CA -1.381 60.933 62.300 0.024 0.000 1.043 77 V CB 2.261 34.104 31.823 0.034 0.000 1.068 77 V HN -0.034 nan 8.190 nan 0.000 0.439 78 R N 0.120 120.636 120.500 0.027 0.000 2.720 78 R HA 0.581 4.920 4.340 -0.002 0.000 0.272 78 R C 0.956 177.275 176.300 0.032 0.000 0.991 78 R CA -0.882 55.233 56.100 0.025 0.000 1.010 78 R CB 1.346 31.663 30.300 0.029 0.000 1.141 78 R HN 0.848 nan 8.270 nan 0.000 0.494 79 R N 1.985 122.499 120.500 0.024 0.000 2.103 79 R HA -0.198 4.140 4.340 -0.002 0.000 0.242 79 R C 1.590 177.929 176.300 0.066 0.000 1.142 79 R CA 2.300 58.409 56.100 0.015 0.000 0.960 79 R CB -0.203 30.095 30.300 -0.003 0.000 0.858 79 R HN 0.761 nan 8.270 nan 0.000 0.439 80 E N -0.481 119.774 120.200 0.092 0.000 2.338 80 E HA -0.174 4.175 4.350 -0.002 0.000 0.197 80 E C 0.407 177.069 176.600 0.103 0.000 1.007 80 E CA 1.225 57.695 56.400 0.117 0.000 0.849 80 E CB -0.142 29.611 29.700 0.089 0.000 0.774 80 E HN 0.426 nan 8.360 nan 0.000 0.506 81 D N 0.507 120.958 120.400 0.084 0.000 2.323 81 D HA 0.090 4.728 4.640 -0.002 0.000 0.209 81 D C 0.528 176.900 176.300 0.120 0.000 0.973 81 D CA 0.277 54.327 54.000 0.084 0.000 0.874 81 D CB 0.444 41.280 40.800 0.060 0.000 0.930 81 D HN 0.170 nan 8.370 nan 0.000 0.521 82 I N 0.659 121.307 120.570 0.129 0.000 2.437 82 I HA 0.242 4.411 4.170 -0.002 0.000 0.298 82 I C -0.432 175.827 176.117 0.236 0.000 0.984 82 I CA -0.821 60.584 61.300 0.175 0.000 1.214 82 I CB 1.158 39.230 38.000 0.119 0.000 1.365 82 I HN -0.230 nan 8.210 nan 0.000 0.469 83 F N 7.530 127.562 119.950 0.137 0.000 2.445 83 F HA 0.398 4.924 4.527 -0.002 0.000 0.348 83 F C -1.123 174.792 175.800 0.191 0.000 1.125 83 F CA -0.732 57.330 58.000 0.104 0.000 0.983 83 F CB 0.913 39.896 39.000 -0.028 0.000 1.198 83 F HN 0.332 nan 8.300 nan 0.000 0.436 84 Y N 6.395 126.664 120.300 -0.052 0.000 2.377 84 Y HA 0.557 5.106 4.550 -0.002 0.000 0.339 84 Y C -1.120 174.785 175.900 0.009 0.000 1.011 84 Y CA -1.461 56.690 58.100 0.086 0.000 1.093 84 Y CB 1.251 39.722 38.460 0.017 0.000 1.201 84 Y HN 0.772 nan 8.280 nan 0.000 0.455 85 C N 5.922 124.815 119.300 -0.677 0.000 2.322 85 C HA 0.948 5.407 4.460 -0.002 0.000 0.324 85 C C 0.308 174.832 174.990 -0.777 0.000 1.284 85 C CA 0.127 58.887 59.018 -0.430 0.000 1.606 85 C CB -0.613 27.164 27.740 0.061 0.000 2.251 85 C HN 1.096 nan 8.230 nan 0.000 0.502 86 G N 4.254 112.893 108.800 -0.269 0.000 2.568 86 G HA2 0.737 4.696 3.960 -0.002 0.000 0.313 86 G HA3 0.737 4.696 3.960 -0.002 0.000 0.313 86 G C -1.695 173.220 174.900 0.026 0.000 1.227 86 G CA -0.565 44.553 45.100 0.031 0.000 0.979 86 G HN 0.819 nan 8.290 nan 0.000 0.486 87 K N -0.300 120.082 120.400 -0.030 0.000 2.464 87 K HA 0.422 4.741 4.320 -0.002 0.000 0.253 87 K C -1.612 174.844 176.600 -0.240 0.000 0.933 87 K CA -0.875 55.264 56.287 -0.246 0.000 0.801 87 K CB 2.965 35.405 32.500 -0.101 0.000 1.271 87 K HN 0.299 nan 8.250 nan 0.000 0.430 88 L N 3.306 124.280 121.223 -0.415 0.000 2.261 88 L HA 0.296 4.634 4.340 -0.002 0.000 0.289 88 L C -0.440 176.482 176.870 0.086 0.000 1.059 88 L CA -0.181 54.571 54.840 -0.146 0.000 0.816 88 L CB 0.318 42.228 42.059 -0.247 0.000 1.191 88 L HN 0.648 nan 8.230 nan 0.000 0.431 89 W N 5.082 126.348 121.300 -0.057 0.000 2.126 89 W HA 0.230 4.888 4.660 -0.003 0.000 0.346 89 W C 0.976 177.387 176.519 -0.180 0.000 1.279 89 W CA -0.251 57.028 57.345 -0.110 0.000 1.259 89 W CB 1.313 30.714 29.460 -0.098 0.000 1.133 89 W HN 0.803 nan 8.180 nan 0.000 0.592 90 A N 1.543 123.290 122.820 -1.789 0.000 1.997 90 A HA -0.287 4.031 4.320 -0.002 0.000 0.221 90 A C 1.799 178.703 177.584 -1.133 0.000 1.172 90 A CA 2.614 53.508 52.037 -1.904 0.000 0.645 90 A CB -1.400 15.861 19.000 -2.898 0.000 0.813 90 A HN 0.715 nan 8.150 nan 0.000 0.454 91 T N -2.954 111.163 114.554 -0.728 0.000 3.160 91 T HA 0.064 4.413 4.350 -0.002 0.000 0.257 91 T C 0.630 175.265 174.700 -0.109 0.000 1.147 91 T CA 0.774 62.753 62.100 -0.201 0.000 1.064 91 T CB -0.428 68.486 68.868 0.076 0.000 0.949 91 T HN 0.530 nan 8.240 nan 0.000 0.526 92 N N 0.479 119.120 118.700 -0.099 0.000 2.433 92 N HA 0.144 4.883 4.740 -0.002 0.000 0.270 92 N C 0.202 175.780 175.510 0.114 0.000 1.354 92 N CA -0.213 52.850 53.050 0.022 0.000 0.889 92 N CB 0.337 38.864 38.487 0.068 0.000 1.285 92 N HN 0.558 nan 8.380 nan 0.000 0.503 93 H N -0.167 118.838 119.070 -0.109 0.000 2.535 93 H HA 0.095 4.650 4.556 -0.003 0.000 0.273 93 H C 0.587 175.906 175.328 -0.016 0.000 0.983 93 H CA 0.061 56.070 56.048 -0.064 0.000 1.238 93 H CB 0.871 30.586 29.762 -0.078 0.000 1.412 93 H HN -0.058 nan 8.280 nan 0.000 0.562 94 V N 3.272 123.239 119.914 0.089 0.000 2.557 94 V HA -0.103 4.016 4.120 -0.002 0.000 0.301 94 V C -1.251 174.871 176.094 0.047 0.000 1.026 94 V CA -0.465 61.873 62.300 0.063 0.000 1.137 94 V CB 1.024 32.857 31.823 0.016 0.000 0.917 94 V HN 0.206 nan 8.190 nan 0.000 0.484 95 P HA -0.193 nan 4.420 nan 0.000 0.217 95 P C 1.372 178.681 177.300 0.014 0.000 1.162 95 P CA 1.253 64.368 63.100 0.025 0.000 0.901 95 P CB 0.220 31.938 31.700 0.029 0.000 0.793 96 E N -1.520 118.690 120.200 0.016 0.000 2.267 96 E HA -0.121 4.227 4.350 -0.002 0.000 0.197 96 E C 1.843 178.445 176.600 0.003 0.000 0.998 96 E CA 1.132 57.536 56.400 0.008 0.000 0.830 96 E CB -0.829 28.878 29.700 0.011 0.000 0.751 96 E HN 0.363 nan 8.360 nan 0.000 0.491 97 M N -0.699 118.906 119.600 0.008 0.000 2.514 97 M HA -0.001 4.478 4.480 -0.002 0.000 0.258 97 M C 1.700 178.007 176.300 0.012 0.000 1.119 97 M CA 0.218 55.521 55.300 0.005 0.000 1.111 97 M CB 0.333 32.937 32.600 0.006 0.000 1.390 97 M HN -0.011 nan 8.290 nan 0.000 0.475 98 V N 0.891 120.816 119.914 0.018 0.000 2.233 98 V HA -0.312 3.806 4.120 -0.002 0.000 0.247 98 V C 2.429 178.534 176.094 0.019 0.000 1.050 98 V CA 2.250 64.572 62.300 0.036 0.000 1.010 98 V CB -0.797 31.037 31.823 0.018 0.000 0.637 98 V HN 0.503 nan 8.190 nan 0.000 0.444 99 R N 0.437 120.925 120.500 -0.020 0.000 2.073 99 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 99 R C -0.019 176.246 176.300 -0.058 0.000 1.134 99 R CA 1.920 57.987 56.100 -0.054 0.000 0.952 99 R CB -1.318 28.950 30.300 -0.054 0.000 0.850 99 R HN 0.424 nan 8.270 nan 0.000 0.433 100 P HA -0.082 nan 4.420 nan 0.000 0.216 100 P C 0.798 178.063 177.300 -0.059 0.000 1.150 100 P CA 1.628 64.701 63.100 -0.046 0.000 0.837 100 P CB 0.010 31.690 31.700 -0.032 0.000 0.786 101 T N -0.304 114.228 114.554 -0.037 0.000 2.777 101 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 101 T C 1.634 176.303 174.700 -0.050 0.000 1.040 101 T CA 0.864 62.941 62.100 -0.038 0.000 1.141 101 T CB -0.830 68.062 68.868 0.040 0.000 0.868 101 T HN 0.007 nan 8.240 nan 0.000 0.444 102 L N 1.619 122.793 121.223 -0.081 0.000 2.056 102 L HA 0.017 4.356 4.340 -0.002 0.000 0.207 102 L C 2.175 178.928 176.870 -0.195 0.000 1.078 102 L CA 1.761 56.437 54.840 -0.274 0.000 0.749 102 L CB -0.681 41.075 42.059 -0.505 0.000 0.901 102 L HN 0.237 nan 8.230 nan 0.000 0.433 103 E N -0.624 119.493 120.200 -0.138 0.000 2.204 103 E HA -0.262 4.087 4.350 -0.002 0.000 0.195 103 E C 2.220 178.767 176.600 -0.088 0.000 0.990 103 E CA 0.989 57.327 56.400 -0.103 0.000 0.821 103 E CB -0.202 29.451 29.700 -0.079 0.000 0.750 103 E HN 0.483 nan 8.360 nan 0.000 0.477 104 R N 0.637 121.075 120.500 -0.104 0.000 2.075 104 R HA -0.110 4.228 4.340 -0.002 0.000 0.232 104 R C 2.109 178.365 176.300 -0.073 0.000 1.126 104 R CA 1.681 57.713 56.100 -0.114 0.000 0.963 104 R CB -0.205 29.962 30.300 -0.222 0.000 0.858 104 R HN 0.017 nan 8.270 nan 0.000 0.435 105 T N 1.376 115.891 114.554 -0.066 0.000 2.833 105 T HA -0.045 4.304 4.350 -0.002 0.000 0.269 105 T C 1.681 176.385 174.700 0.007 0.000 1.054 105 T CA 1.092 63.216 62.100 0.040 0.000 1.135 105 T CB -0.026 68.900 68.868 0.097 0.000 0.869 105 T HN 0.191 nan 8.240 nan 0.000 0.466 106 L N 0.154 121.348 121.223 -0.048 0.000 2.156 106 L HA 0.000 4.339 4.340 -0.002 0.000 0.208 106 L C 2.825 179.668 176.870 -0.045 0.000 1.095 106 L CA 1.128 55.931 54.840 -0.062 0.000 0.770 106 L CB -0.398 41.614 42.059 -0.078 0.000 0.914 106 L HN 0.148 nan 8.230 nan 0.000 0.439 107 R N -0.556 119.926 120.500 -0.029 0.000 2.073 107 R HA -0.090 4.249 4.340 -0.002 0.000 0.229 107 R C 2.288 178.591 176.300 0.005 0.000 1.120 107 R CA 0.999 57.089 56.100 -0.016 0.000 0.967 107 R CB -0.420 29.872 30.300 -0.012 0.000 0.862 107 R HN 0.150 nan 8.270 nan 0.000 0.436 108 V N 1.684 121.622 119.914 0.040 0.000 2.287 108 V HA -0.238 3.880 4.120 -0.002 0.000 0.248 108 V C 2.227 178.343 176.094 0.035 0.000 1.053 108 V CA 1.730 64.080 62.300 0.083 0.000 1.027 108 V CB -0.343 31.595 31.823 0.192 0.000 0.646 108 V HN 0.290 nan 8.190 nan 0.000 0.447 109 L N -1.230 119.980 121.223 -0.021 0.000 2.313 109 L HA 0.001 4.339 4.340 -0.002 0.000 0.214 109 L C 1.189 178.006 176.870 -0.089 0.000 1.119 109 L CA 0.587 55.369 54.840 -0.096 0.000 0.809 109 L CB -0.377 41.571 42.059 -0.186 0.000 0.933 109 L HN 0.406 nan 8.230 nan 0.000 0.449 110 Q N 0.243 120.004 119.800 -0.064 0.000 2.478 110 Q HA -0.168 4.170 4.340 -0.002 0.000 0.286 110 Q C -0.755 175.194 176.000 -0.086 0.000 1.299 110 Q CA 0.373 56.140 55.803 -0.060 0.000 0.826 110 Q CB -1.667 27.043 28.738 -0.046 0.000 1.199 110 Q HN 0.431 nan 8.270 nan 0.000 0.451 111 L N -0.978 120.178 121.223 -0.111 0.000 2.333 111 L HA 0.375 4.714 4.340 -0.002 0.000 0.263 111 L C 0.792 177.585 176.870 -0.129 0.000 1.014 111 L CA -0.976 53.771 54.840 -0.154 0.000 0.820 111 L CB 1.329 43.248 42.059 -0.233 0.000 1.352 111 L HN -0.060 nan 8.230 nan 0.000 0.421 112 D N -0.220 120.102 120.400 -0.130 0.000 2.289 112 D HA 0.023 4.661 4.640 -0.002 0.000 0.207 112 D C -0.549 175.779 176.300 0.047 0.000 0.966 112 D CA 1.355 55.341 54.000 -0.024 0.000 0.868 112 D CB 0.281 41.118 40.800 0.063 0.000 0.943 112 D HN 0.408 nan 8.370 nan 0.000 0.514 113 Y N -1.687 118.573 120.300 -0.068 0.000 2.656 113 Y HA 0.491 5.040 4.550 -0.003 0.000 0.334 113 Y C -1.091 174.769 175.900 -0.066 0.000 1.179 113 Y CA -1.794 56.255 58.100 -0.085 0.000 1.050 113 Y CB 0.843 39.251 38.460 -0.088 0.000 1.308 113 Y HN -0.229 nan 8.280 nan 0.000 0.456 114 V N -1.323 118.664 119.914 0.122 0.000 2.769 114 V HA 0.537 4.656 4.120 -0.002 0.000 0.312 114 V C -0.488 175.678 176.094 0.121 0.000 1.058 114 V CA -0.472 61.878 62.300 0.084 0.000 0.952 114 V CB 1.897 33.782 31.823 0.103 0.000 1.019 114 V HN 0.932 nan 8.190 nan 0.000 0.445 115 D N 1.660 122.005 120.400 -0.092 0.000 2.194 115 D HA 0.185 4.824 4.640 -0.002 0.000 0.204 115 D C 0.087 176.147 176.300 -0.399 0.000 0.964 115 D CA 1.239 55.021 54.000 -0.363 0.000 0.846 115 D CB 0.221 40.415 40.800 -1.009 0.000 0.962 115 D HN 0.467 nan 8.370 nan 0.000 0.490 116 L N -0.385 120.652 121.223 -0.309 0.000 2.464 116 L HA 0.441 4.779 4.340 -0.002 0.000 0.266 116 L C -2.164 174.751 176.870 0.076 0.000 0.965 116 L CA -1.078 53.722 54.840 -0.066 0.000 0.833 116 L CB 1.753 43.852 42.059 0.067 0.000 1.296 116 L HN -0.155 nan 8.230 nan 0.000 0.405 117 Y N 5.722 125.989 120.300 -0.056 0.000 2.361 117 Y HA 0.770 5.319 4.550 -0.002 0.000 0.337 117 Y C -0.728 175.163 175.900 -0.015 0.000 0.965 117 Y CA -1.140 56.934 58.100 -0.044 0.000 1.091 117 Y CB 1.522 39.945 38.460 -0.061 0.000 1.182 117 Y HN 0.623 nan 8.280 nan 0.000 0.450 118 I N 3.355 123.768 120.570 -0.262 0.000 2.934 118 I HA 0.591 4.760 4.170 -0.002 0.000 0.306 118 I C -1.173 174.790 176.117 -0.256 0.000 1.110 118 I CA -1.258 59.942 61.300 -0.168 0.000 1.019 118 I CB 2.586 40.560 38.000 -0.044 0.000 1.227 118 I HN 0.469 nan 8.210 nan 0.000 0.434 119 I N 3.138 123.632 120.570 -0.125 0.000 2.421 119 I HA 0.078 4.246 4.170 -0.002 0.000 0.291 119 I C 1.304 177.445 176.117 0.040 0.000 1.089 119 I CA 0.291 61.554 61.300 -0.063 0.000 1.354 119 I CB 0.909 38.915 38.000 0.011 0.000 1.413 119 I HN 0.837 nan 8.210 nan 0.000 0.513 120 E N 5.053 125.292 120.200 0.064 0.000 2.118 120 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 120 E C 0.119 176.823 176.600 0.172 0.000 0.992 120 E CA 1.032 57.523 56.400 0.151 0.000 0.804 120 E CB 0.407 30.282 29.700 0.290 0.000 0.741 120 E HN 0.575 nan 8.360 nan 0.000 0.458 121 V N -4.543 115.415 119.914 0.074 0.000 3.087 121 V HA 0.311 4.429 4.120 -0.002 0.000 0.306 121 V C -2.475 173.594 176.094 -0.042 0.000 1.187 121 V CA -1.480 60.793 62.300 -0.045 0.000 0.999 121 V CB 1.890 33.491 31.823 -0.371 0.000 1.049 121 V HN -0.154 nan 8.190 nan 0.000 0.431 122 P HA 0.141 nan 4.420 nan 0.000 0.245 122 P C 0.327 177.407 177.300 -0.366 0.000 1.212 122 P CA 0.431 63.264 63.100 -0.446 0.000 0.774 122 P CB 0.245 31.338 31.700 -1.013 0.000 0.999 123 M N 0.529 119.757 119.600 -0.619 0.000 2.108 123 M HA 0.443 4.921 4.480 -0.002 0.000 0.354 123 M C 0.295 175.998 176.300 -0.995 0.000 1.229 123 M CA -0.653 54.039 55.300 -1.013 0.000 1.081 123 M CB 1.566 33.262 32.600 -1.507 0.000 1.606 123 M HN -0.159 nan 8.290 nan 0.000 0.467 124 A N 4.032 126.573 122.820 -0.465 0.000 2.328 124 A HA 0.750 5.069 4.320 -0.002 0.000 0.284 124 A C -0.938 176.701 177.584 0.091 0.000 1.160 124 A CA -0.282 51.517 52.037 -0.397 0.000 0.818 124 A CB 0.280 19.296 19.000 0.026 0.000 1.087 124 A HN 0.653 nan 8.150 nan 0.000 0.504 125 F N 0.627 120.365 119.950 -0.353 0.000 2.557 125 F HA 0.466 4.992 4.527 -0.003 0.000 0.336 125 F C 0.773 176.542 175.800 -0.052 0.000 1.058 125 F CA -1.667 56.268 58.000 -0.109 0.000 0.988 125 F CB 1.451 40.318 39.000 -0.223 0.000 1.275 125 F HN 0.606 nan 8.300 nan 0.000 0.488 126 K N 2.580 123.122 120.400 0.236 0.000 2.451 126 K HA 0.152 4.470 4.320 -0.002 0.000 0.280 126 K C -2.504 174.103 176.600 0.011 0.000 1.020 126 K CA -1.115 55.230 56.287 0.097 0.000 1.008 126 K CB 0.345 32.919 32.500 0.122 0.000 0.917 126 K HN 0.151 nan 8.250 nan 0.000 0.478 127 P HA 0.131 nan 4.420 nan 0.000 0.269 127 P C -0.664 176.641 177.300 0.008 0.000 1.209 127 P CA 0.032 63.090 63.100 -0.070 0.000 0.776 127 P CB 1.001 32.625 31.700 -0.127 0.000 0.876 128 G N 1.483 110.306 108.800 0.038 0.000 2.350 128 G HA2 0.003 3.962 3.960 -0.002 0.000 0.304 128 G HA3 0.003 3.962 3.960 -0.002 0.000 0.304 128 G C -0.139 174.814 174.900 0.089 0.000 1.421 128 G CA -0.583 44.553 45.100 0.060 0.000 0.934 128 G HN 0.282 nan 8.290 nan 0.000 0.632 129 D N -0.207 120.245 120.400 0.086 0.000 2.123 129 D HA -0.041 4.598 4.640 -0.002 0.000 0.196 129 D C 1.288 177.668 176.300 0.132 0.000 0.992 129 D CA 1.570 55.633 54.000 0.106 0.000 0.833 129 D CB 0.095 40.949 40.800 0.090 0.000 0.954 129 D HN 0.561 nan 8.370 nan 0.000 0.455 130 E N 0.572 120.850 120.200 0.131 0.000 2.406 130 E HA -0.030 4.318 4.350 -0.002 0.000 0.258 130 E C 0.977 177.692 176.600 0.192 0.000 1.043 130 E CA 0.082 56.578 56.400 0.160 0.000 0.929 130 E CB 0.052 29.844 29.700 0.153 0.000 0.969 130 E HN 0.185 nan 8.360 nan 0.000 0.462 131 I N 4.077 124.727 120.570 0.133 0.000 2.493 131 I HA -0.193 3.976 4.170 -0.002 0.000 0.254 131 I C 0.109 176.201 176.117 -0.042 0.000 1.160 131 I CA 0.752 62.031 61.300 -0.034 0.000 1.445 131 I CB -0.103 37.627 38.000 -0.450 0.000 1.086 131 I HN 0.518 nan 8.210 nan 0.000 0.433 132 Y N 1.662 122.268 120.300 0.510 0.000 2.658 132 Y HA 0.333 4.881 4.550 -0.002 0.000 0.362 132 Y C -2.313 173.817 175.900 0.383 0.000 1.017 132 Y CA -2.857 55.656 58.100 0.688 0.000 1.134 132 Y CB 0.030 38.905 38.460 0.693 0.000 1.144 132 Y HN -0.062 nan 8.280 nan 0.000 0.655 133 P HA 0.212 nan 4.420 nan 0.000 0.271 133 P C -0.429 176.876 177.300 0.008 0.000 1.220 133 P CA 0.052 63.253 63.100 0.169 0.000 0.768 133 P CB 1.238 33.035 31.700 0.161 0.000 0.848 134 R N 1.779 122.215 120.500 -0.107 0.000 2.668 134 R HA 0.286 4.625 4.340 -0.002 0.000 0.272 134 R C -0.198 176.014 176.300 -0.147 0.000 1.019 134 R CA -0.755 55.199 56.100 -0.242 0.000 0.894 134 R CB 1.620 31.639 30.300 -0.468 0.000 1.228 134 R HN 0.484 nan 8.270 nan 0.000 0.460 135 D N 0.519 120.834 120.400 -0.142 0.000 2.440 135 D HA -0.058 4.581 4.640 -0.002 0.000 0.269 135 D C 1.083 177.330 176.300 -0.089 0.000 1.249 135 D CA -0.367 53.578 54.000 -0.091 0.000 1.055 135 D CB 0.413 41.167 40.800 -0.076 0.000 1.104 135 D HN 0.551 nan 8.370 nan 0.000 0.561 136 E N -0.093 120.070 120.200 -0.062 0.000 2.209 136 E HA -0.251 4.098 4.350 -0.002 0.000 0.196 136 E C 0.427 176.991 176.600 -0.061 0.000 0.993 136 E CA 1.019 57.388 56.400 -0.053 0.000 0.819 136 E CB -0.572 29.107 29.700 -0.036 0.000 0.745 136 E HN 0.407 nan 8.360 nan 0.000 0.477 137 N N 0.677 119.337 118.700 -0.068 0.000 2.322 137 N HA 0.076 4.814 4.740 -0.002 0.000 0.194 137 N C 0.920 176.374 175.510 -0.094 0.000 1.126 137 N CA 0.877 53.888 53.050 -0.066 0.000 0.845 137 N CB 0.868 39.323 38.487 -0.052 0.000 0.976 137 N HN 0.467 nan 8.380 nan 0.000 0.475 138 G N 1.173 109.892 108.800 -0.136 0.000 2.148 138 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.254 138 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.254 138 G C 0.136 174.862 174.900 -0.289 0.000 0.981 138 G CA 0.173 45.145 45.100 -0.212 0.000 0.670 138 G HN 0.424 nan 8.290 nan 0.000 0.528 139 K N 0.054 120.326 120.400 -0.214 0.000 2.276 139 K HA 0.349 4.668 4.320 -0.002 0.000 0.283 139 K C 0.234 176.672 176.600 -0.269 0.000 1.044 139 K CA -0.945 55.229 56.287 -0.188 0.000 0.944 139 K CB 0.311 32.745 32.500 -0.111 0.000 1.012 139 K HN 0.171 nan 8.250 nan 0.000 0.472 140 W N 4.562 125.729 121.300 -0.221 0.000 2.223 140 W HA 0.077 4.735 4.660 -0.002 0.000 0.334 140 W C -0.040 176.111 176.519 -0.613 0.000 1.334 140 W CA -0.324 56.801 57.345 -0.366 0.000 1.246 140 W CB 0.270 29.507 29.460 -0.372 0.000 1.184 140 W HN 0.320 nan 8.180 nan 0.000 0.563 141 L N 5.444 126.550 121.223 -0.194 0.000 2.259 141 L HA 0.329 4.668 4.340 -0.002 0.000 0.288 141 L C -0.127 176.726 176.870 -0.029 0.000 1.051 141 L CA -0.630 54.124 54.840 -0.143 0.000 0.824 141 L CB -0.242 41.801 42.059 -0.026 0.000 1.206 141 L HN 0.468 nan 8.230 nan 0.000 0.429 142 Y N 1.065 121.362 120.300 -0.004 0.000 2.496 142 Y HA 0.463 5.012 4.550 -0.003 0.000 0.325 142 Y C -0.005 175.993 175.900 0.163 0.000 1.271 142 Y CA -1.049 57.085 58.100 0.056 0.000 1.368 142 Y CB 1.590 40.044 38.460 -0.010 0.000 1.415 142 Y HN 0.428 nan 8.280 nan 0.000 0.527 143 H N -0.226 118.994 119.070 0.251 0.000 3.012 143 H HA 0.251 4.806 4.556 -0.003 0.000 0.367 143 H C -1.295 174.087 175.328 0.089 0.000 1.211 143 H CA -1.187 54.939 56.048 0.130 0.000 1.139 143 H CB 1.706 31.531 29.762 0.106 0.000 1.838 143 H HN 0.424 nan 8.280 nan 0.000 0.550 144 K N 2.034 122.338 120.400 -0.159 0.000 2.383 144 K HA 0.242 4.561 4.320 -0.002 0.000 0.286 144 K C -0.562 176.073 176.600 0.058 0.000 1.051 144 K CA -0.085 56.163 56.287 -0.065 0.000 0.974 144 K CB 0.386 32.813 32.500 -0.121 0.000 0.968 144 K HN 0.536 nan 8.250 nan 0.000 0.475 145 S N 3.259 119.008 115.700 0.082 0.000 2.580 145 S HA 0.099 4.567 4.470 -0.002 0.000 0.274 145 S C -0.003 174.641 174.600 0.074 0.000 1.329 145 S CA -0.587 57.682 58.200 0.114 0.000 1.036 145 S CB 0.545 63.803 63.200 0.098 0.000 0.919 145 S HN 0.684 nan 8.310 nan 0.000 0.515 146 N N 2.538 121.291 118.700 0.088 0.000 2.716 146 N HA 0.174 4.913 4.740 -0.002 0.000 0.245 146 N C 0.504 176.054 175.510 0.067 0.000 1.495 146 N CA -0.156 52.931 53.050 0.063 0.000 0.759 146 N CB -0.054 38.473 38.487 0.067 0.000 1.261 146 N HN 0.489 nan 8.380 nan 0.000 0.515 147 L N -0.270 120.986 121.223 0.054 0.000 2.129 147 L HA -0.229 4.110 4.340 -0.002 0.000 0.212 147 L C 2.013 178.963 176.870 0.133 0.000 1.087 147 L CA 1.295 56.183 54.840 0.081 0.000 0.757 147 L CB -0.373 41.724 42.059 0.063 0.000 0.896 147 L HN 0.466 nan 8.230 nan 0.000 0.434 148 C N -0.504 118.859 119.300 0.106 0.000 2.466 148 C HA -0.036 4.422 4.460 -0.002 0.000 0.278 148 C C 3.154 178.238 174.990 0.157 0.000 1.288 148 C CA 0.569 59.672 59.018 0.142 0.000 1.722 148 C CB -0.903 26.890 27.740 0.089 0.000 2.017 148 C HN 0.618 nan 8.230 nan 0.000 0.488 149 A N 0.312 123.194 122.820 0.104 0.000 1.902 149 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 149 A C 2.187 179.817 177.584 0.077 0.000 1.181 149 A CA 2.473 54.559 52.037 0.081 0.000 0.623 149 A CB -1.067 17.971 19.000 0.064 0.000 0.818 149 A HN 0.553 nan 8.150 nan 0.000 0.443 150 T N -1.502 113.098 114.554 0.077 0.000 2.777 150 T HA -0.167 4.181 4.350 -0.002 0.000 0.266 150 T C 1.615 176.356 174.700 0.068 0.000 1.040 150 T CA 1.057 63.175 62.100 0.031 0.000 1.141 150 T CB -0.310 68.519 68.868 -0.064 0.000 0.868 150 T HN 0.685 nan 8.240 nan 0.000 0.444 151 W N 2.106 123.388 121.300 -0.030 0.000 2.388 151 W HA -0.096 4.563 4.660 -0.002 0.000 0.294 151 W C 1.851 178.376 176.519 0.011 0.000 1.212 151 W CA 1.089 58.426 57.345 -0.013 0.000 1.271 151 W CB -0.072 29.389 29.460 0.002 0.000 1.126 151 W HN 0.423 nan 8.180 nan 0.000 0.535 152 E N 0.226 120.467 120.200 0.068 0.000 2.110 152 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 152 E C 2.331 178.879 176.600 -0.086 0.000 0.988 152 E CA 1.287 57.682 56.400 -0.008 0.000 0.804 152 E CB -0.359 29.370 29.700 0.049 0.000 0.745 152 E HN 0.216 nan 8.360 nan 0.000 0.458 153 A N 1.087 123.863 122.820 -0.074 0.000 1.930 153 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 153 A C 2.141 179.638 177.584 -0.144 0.000 1.175 153 A CA 1.030 53.020 52.037 -0.079 0.000 0.627 153 A CB -0.222 18.754 19.000 -0.041 0.000 0.815 153 A HN 0.109 nan 8.150 nan 0.000 0.443 154 M N -0.361 119.085 119.600 -0.256 0.000 2.132 154 M HA -0.126 4.353 4.480 -0.002 0.000 0.263 154 M C 1.880 177.941 176.300 -0.399 0.000 1.065 154 M CA 1.421 56.507 55.300 -0.357 0.000 1.122 154 M CB -1.341 30.877 32.600 -0.636 0.000 1.365 154 M HN 0.532 nan 8.290 nan 0.000 0.411 155 E N 0.506 120.436 120.200 -0.450 0.000 2.118 155 E HA -0.145 4.203 4.350 -0.002 0.000 0.195 155 E C 2.050 178.587 176.600 -0.105 0.000 0.992 155 E CA 1.293 57.561 56.400 -0.220 0.000 0.804 155 E CB -0.160 29.509 29.700 -0.051 0.000 0.741 155 E HN 0.507 nan 8.360 nan 0.000 0.458 156 A N 0.654 123.412 122.820 -0.103 0.000 1.969 156 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 156 A C 2.358 179.888 177.584 -0.091 0.000 1.169 156 A CA 0.970 52.967 52.037 -0.066 0.000 0.635 156 A CB -0.691 18.276 19.000 -0.055 0.000 0.810 156 A HN 0.346 nan 8.150 nan 0.000 0.445 157 C N -0.779 118.445 119.300 -0.127 0.000 2.446 157 C HA -0.047 4.412 4.460 -0.002 0.000 0.277 157 C C 2.684 177.582 174.990 -0.153 0.000 1.275 157 C CA 1.359 60.296 59.018 -0.135 0.000 1.727 157 C CB -0.901 26.750 27.740 -0.149 0.000 2.010 157 C HN 0.747 nan 8.230 nan 0.000 0.486 158 K N 0.845 121.124 120.400 -0.202 0.000 2.057 158 K HA -0.150 4.168 4.320 -0.002 0.000 0.206 158 K C 1.416 177.910 176.600 -0.177 0.000 1.050 158 K CA 1.712 57.852 56.287 -0.245 0.000 0.935 158 K CB -0.221 32.011 32.500 -0.446 0.000 0.715 158 K HN 0.378 nan 8.250 nan 0.000 0.439 159 D N 0.494 120.828 120.400 -0.109 0.000 2.218 159 D HA -0.135 4.503 4.640 -0.002 0.000 0.204 159 D C 1.470 177.739 176.300 -0.053 0.000 0.976 159 D CA 1.214 55.192 54.000 -0.036 0.000 0.853 159 D CB -0.022 40.788 40.800 0.016 0.000 0.939 159 D HN 0.379 nan 8.370 nan 0.000 0.481 160 A N -0.254 122.524 122.820 -0.069 0.000 2.238 160 A HA 0.383 4.701 4.320 -0.002 0.000 0.208 160 A C 1.797 179.338 177.584 -0.070 0.000 1.177 160 A CA 1.036 53.036 52.037 -0.063 0.000 0.804 160 A CB -0.185 18.777 19.000 -0.063 0.000 0.823 160 A HN 0.241 nan 8.150 nan 0.000 0.482 161 G N -1.048 107.696 108.800 -0.093 0.000 2.143 161 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.249 161 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.249 161 G C 0.686 175.533 174.900 -0.088 0.000 0.981 161 G CA 0.481 45.517 45.100 -0.106 0.000 0.665 161 G HN 0.477 nan 8.290 nan 0.000 0.528 162 L N -0.830 120.341 121.223 -0.086 0.000 2.492 162 L HA 0.471 4.809 4.340 -0.002 0.000 0.223 162 L C 1.083 177.919 176.870 -0.056 0.000 1.132 162 L CA 0.779 55.580 54.840 -0.065 0.000 0.850 162 L CB 0.440 42.430 42.059 -0.116 0.000 0.966 162 L HN 0.339 nan 8.230 nan 0.000 0.454 163 V N -0.959 118.897 119.914 -0.096 0.000 2.969 163 V HA 0.248 4.367 4.120 -0.002 0.000 0.304 163 V C 0.059 176.072 176.094 -0.135 0.000 1.192 163 V CA -0.708 61.544 62.300 -0.080 0.000 0.962 163 V CB 2.250 34.010 31.823 -0.105 0.000 1.045 163 V HN -0.048 nan 8.190 nan 0.000 0.428 164 K N 2.464 122.788 120.400 -0.126 0.000 2.098 164 K HA 0.306 4.624 4.320 -0.002 0.000 0.203 164 K C 0.557 177.089 176.600 -0.114 0.000 1.051 164 K CA 0.835 57.026 56.287 -0.159 0.000 0.957 164 K CB 0.056 32.457 32.500 -0.164 0.000 0.738 164 K HN 0.654 nan 8.250 nan 0.000 0.447 165 S N 0.226 115.883 115.700 -0.071 0.000 2.570 165 S HA 0.580 5.049 4.470 -0.002 0.000 0.286 165 S C -0.565 174.039 174.600 0.007 0.000 1.099 165 S CA -0.806 57.386 58.200 -0.015 0.000 0.913 165 S CB 2.077 65.316 63.200 0.065 0.000 1.085 165 S HN 0.014 nan 8.310 nan 0.000 0.480 166 L N 1.549 122.796 121.223 0.040 0.000 2.346 166 L HA 0.908 5.246 4.340 -0.002 0.000 0.274 166 L C 0.555 177.581 176.870 0.259 0.000 1.007 166 L CA -0.441 54.445 54.840 0.078 0.000 0.818 166 L CB 1.944 43.941 42.059 -0.103 0.000 1.284 166 L HN 0.857 nan 8.230 nan 0.000 0.424 167 G N 0.988 109.941 108.800 0.255 0.000 2.782 167 G HA2 0.737 4.695 3.960 -0.002 0.000 0.304 167 G HA3 0.737 4.695 3.960 -0.002 0.000 0.304 167 G C -1.319 173.625 174.900 0.073 0.000 1.315 167 G CA -0.199 45.014 45.100 0.189 0.000 0.791 167 G HN 0.579 nan 8.290 nan 0.000 0.519 168 V N -3.404 116.430 119.914 -0.133 0.000 3.156 168 V HA 0.967 5.086 4.120 -0.002 0.000 0.310 168 V C -0.466 175.532 176.094 -0.159 0.000 1.234 168 V CA -0.580 61.495 62.300 -0.375 0.000 1.065 168 V CB 1.369 32.465 31.823 -1.212 0.000 1.088 168 V HN 1.476 nan 8.190 nan 0.000 0.451 169 S N 0.809 116.475 115.700 -0.057 0.000 2.543 169 S HA 0.541 5.010 4.470 -0.002 0.000 0.271 169 S C -0.267 174.573 174.600 0.399 0.000 1.148 169 S CA 0.035 58.356 58.200 0.202 0.000 0.914 169 S CB 0.946 64.269 63.200 0.207 0.000 1.096 169 S HN 1.331 nan 8.310 nan 0.000 0.471 170 N N 1.098 120.049 118.700 0.418 0.000 2.776 170 N HA -0.147 4.592 4.740 -0.002 0.000 0.250 170 N C -1.200 174.509 175.510 0.331 0.000 1.112 170 N CA 0.869 54.162 53.050 0.405 0.000 0.733 170 N CB -1.389 37.283 38.487 0.308 0.000 1.097 170 N HN 0.459 nan 8.380 nan 0.000 0.558 171 F N 1.653 121.644 119.950 0.067 0.000 2.394 171 F HA 0.310 4.836 4.527 -0.003 0.000 0.340 171 F C 1.342 177.155 175.800 0.022 0.000 1.105 171 F CA -1.032 56.967 58.000 -0.001 0.000 1.124 171 F CB 0.825 39.813 39.000 -0.020 0.000 1.145 171 F HN 0.079 nan 8.300 nan 0.000 0.505 172 N N 1.798 120.524 118.700 0.043 0.000 2.491 172 N HA 0.298 5.037 4.740 -0.002 0.000 0.279 172 N C 1.017 176.468 175.510 -0.098 0.000 1.236 172 N CA -0.737 52.312 53.050 -0.001 0.000 0.982 172 N CB 0.406 38.852 38.487 -0.069 0.000 1.194 172 N HN 0.554 nan 8.380 nan 0.000 0.582 173 R N -0.175 120.150 120.500 -0.291 0.000 2.094 173 R HA -0.193 4.146 4.340 -0.002 0.000 0.239 173 R C 2.111 178.156 176.300 -0.425 0.000 1.137 173 R CA 1.751 57.505 56.100 -0.577 0.000 0.943 173 R CB -0.274 29.421 30.300 -1.008 0.000 0.850 173 R HN 0.740 nan 8.270 nan 0.000 0.433 174 R N 0.389 120.688 120.500 -0.336 0.000 2.096 174 R HA -0.228 4.111 4.340 -0.002 0.000 0.240 174 R C 2.250 178.455 176.300 -0.158 0.000 1.139 174 R CA 2.399 58.363 56.100 -0.227 0.000 0.952 174 R CB -0.236 29.954 30.300 -0.184 0.000 0.854 174 R HN 0.479 nan 8.270 nan 0.000 0.436 175 Q N 0.204 119.912 119.800 -0.152 0.000 2.119 175 Q HA -0.119 4.220 4.340 -0.002 0.000 0.201 175 Q C 2.330 178.361 176.000 0.052 0.000 0.972 175 Q CA 1.568 57.297 55.803 -0.123 0.000 0.847 175 Q CB -0.085 28.434 28.738 -0.364 0.000 0.903 175 Q HN 0.402 nan 8.270 nan 0.000 0.433 176 L N 0.644 121.923 121.223 0.094 0.000 2.046 176 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 176 L C 2.177 179.044 176.870 -0.005 0.000 1.077 176 L CA 1.242 56.138 54.840 0.094 0.000 0.747 176 L CB -0.312 41.853 42.059 0.176 0.000 0.896 176 L HN 0.270 nan 8.230 nan 0.000 0.432 177 E N 0.028 120.212 120.200 -0.026 0.000 2.150 177 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 177 E C 2.339 178.908 176.600 -0.051 0.000 0.985 177 E CA 0.872 57.252 56.400 -0.033 0.000 0.814 177 E CB -0.072 29.598 29.700 -0.050 0.000 0.752 177 E HN 0.467 nan 8.360 nan 0.000 0.466 178 L N 0.554 121.745 121.223 -0.054 0.000 2.083 178 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 178 L C 2.357 179.191 176.870 -0.059 0.000 1.083 178 L CA 1.015 55.827 54.840 -0.047 0.000 0.752 178 L CB -0.311 41.721 42.059 -0.044 0.000 0.899 178 L HN 0.183 nan 8.230 nan 0.000 0.433 179 I N -0.692 119.816 120.570 -0.103 0.000 2.333 179 I HA -0.236 3.933 4.170 -0.002 0.000 0.246 179 I C 2.362 178.369 176.117 -0.183 0.000 1.106 179 I CA 0.890 62.068 61.300 -0.203 0.000 1.411 179 I CB -0.126 37.603 38.000 -0.451 0.000 1.082 179 I HN 0.177 nan 8.210 nan 0.000 0.420 180 L N 0.837 121.964 121.223 -0.161 0.000 2.127 180 L HA -0.209 4.129 4.340 -0.002 0.000 0.211 180 L C 1.458 178.294 176.870 -0.057 0.000 1.089 180 L CA 1.224 55.992 54.840 -0.120 0.000 0.757 180 L CB -0.536 41.436 42.059 -0.146 0.000 0.899 180 L HN 0.376 nan 8.230 nan 0.000 0.434 181 N N 0.268 118.943 118.700 -0.042 0.000 2.270 181 N HA 0.019 4.758 4.740 -0.002 0.000 0.198 181 N C 0.136 175.642 175.510 -0.006 0.000 1.117 181 N CA 0.082 53.125 53.050 -0.013 0.000 0.845 181 N CB 0.150 38.634 38.487 -0.005 0.000 0.980 181 N HN 0.461 nan 8.380 nan 0.000 0.486 182 K N 1.505 121.899 120.400 -0.010 0.000 2.350 182 K HA 0.312 4.631 4.320 -0.002 0.000 0.279 182 K C -2.634 173.979 176.600 0.022 0.000 1.027 182 K CA -1.227 55.066 56.287 0.011 0.000 0.969 182 K CB 0.350 32.866 32.500 0.026 0.000 0.954 182 K HN -0.223 nan 8.250 nan 0.000 0.474 183 P HA 0.075 nan 4.420 nan 0.000 0.271 183 P C 0.340 177.658 177.300 0.029 0.000 1.216 183 P CA 0.557 63.669 63.100 0.022 0.000 0.776 183 P CB 0.931 32.642 31.700 0.018 0.000 0.881 184 G N 1.563 110.377 108.800 0.023 0.000 2.148 184 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.254 184 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.254 184 G C -0.001 174.918 174.900 0.032 0.000 0.981 184 G CA -0.205 44.908 45.100 0.022 0.000 0.670 184 G HN 0.611 nan 8.290 nan 0.000 0.528 185 L N 0.283 121.533 121.223 0.045 0.000 2.578 185 L HA 0.445 4.783 4.340 -0.002 0.000 0.279 185 L C 1.387 178.275 176.870 0.030 0.000 1.227 185 L CA 1.877 56.763 54.840 0.077 0.000 0.900 185 L CB 0.668 42.765 42.059 0.063 0.000 1.144 185 L HN 0.297 nan 8.230 nan 0.000 0.496 186 K N 2.421 122.832 120.400 0.018 0.000 2.325 186 K HA 0.172 4.490 4.320 -0.002 0.000 0.203 186 K C -0.400 176.014 176.600 -0.310 0.000 1.128 186 K CA -0.001 56.168 56.287 -0.196 0.000 0.931 186 K CB 0.260 32.573 32.500 -0.311 0.000 1.125 186 K HN 0.817 nan 8.250 nan 0.000 0.487 187 H N 1.544 120.721 119.070 0.178 0.000 2.860 187 H HA 0.180 4.734 4.556 -0.003 0.000 0.312 187 H C -1.178 174.377 175.328 0.378 0.000 0.995 187 H CA -0.962 55.206 56.048 0.200 0.000 1.311 187 H CB 1.344 31.175 29.762 0.116 0.000 1.478 187 H HN 0.081 nan 8.280 nan 0.000 0.508 188 K N 2.656 123.247 120.400 0.318 0.000 2.202 188 K HA 0.352 4.671 4.320 -0.002 0.000 0.264 188 K C -2.709 174.035 176.600 0.240 0.000 1.010 188 K CA -1.872 54.535 56.287 0.200 0.000 0.940 188 K CB 0.396 32.940 32.500 0.073 0.000 0.983 188 K HN 0.185 nan 8.250 nan 0.000 0.475 189 P HA -0.089 nan 4.420 nan 0.000 0.268 189 P C 0.411 177.749 177.300 0.062 0.000 1.204 189 P CA -0.392 62.726 63.100 0.029 0.000 0.768 189 P CB 0.857 32.360 31.700 -0.328 0.000 0.842 190 V N 0.377 120.360 119.914 0.115 0.000 3.644 190 V HA 0.253 4.372 4.120 -0.002 0.000 0.267 190 V C 0.476 176.612 176.094 0.069 0.000 1.277 190 V CA 0.626 62.978 62.300 0.087 0.000 1.096 190 V CB 0.047 31.934 31.823 0.107 0.000 0.828 190 V HN 0.511 nan 8.190 nan 0.000 0.446 191 S N 0.749 116.487 115.700 0.064 0.000 2.537 191 S HA 0.622 5.090 4.470 -0.002 0.000 0.270 191 S C -1.663 172.955 174.600 0.031 0.000 1.142 191 S CA -0.558 57.679 58.200 0.062 0.000 0.870 191 S CB 1.893 65.153 63.200 0.099 0.000 1.112 191 S HN 0.506 nan 8.310 nan 0.000 0.466 192 N N 2.539 121.270 118.700 0.053 0.000 2.519 192 N HA 0.253 4.991 4.740 -0.002 0.000 0.286 192 N C -1.351 174.232 175.510 0.122 0.000 1.079 192 N CA -0.303 52.781 53.050 0.057 0.000 0.878 192 N CB 1.775 40.306 38.487 0.073 0.000 1.375 192 N HN 0.732 nan 8.380 nan 0.000 0.514 193 Q N 3.250 123.148 119.800 0.163 0.000 2.349 193 Q HA 0.509 4.847 4.340 -0.002 0.000 0.254 193 Q C -0.664 175.532 176.000 0.326 0.000 0.980 193 Q CA -0.518 55.434 55.803 0.248 0.000 0.924 193 Q CB 0.577 29.487 28.738 0.287 0.000 1.209 193 Q HN 0.497 nan 8.270 nan 0.000 0.445 194 V N 0.413 120.432 119.914 0.176 0.000 3.160 194 V HA 0.525 4.644 4.120 -0.002 0.000 0.310 194 V C -0.631 175.079 176.094 -0.641 0.000 1.181 194 V CA -1.269 60.989 62.300 -0.069 0.000 1.047 194 V CB 1.684 33.538 31.823 0.052 0.000 1.068 194 V HN 0.848 nan 8.190 nan 0.000 0.441 195 E N 0.282 119.840 120.200 -1.069 0.000 2.376 195 E HA 0.414 4.762 4.350 -0.002 0.000 0.266 195 E C -0.975 175.487 176.600 -0.230 0.000 1.009 195 E CA -0.130 55.771 56.400 -0.832 0.000 0.902 195 E CB 0.857 30.228 29.700 -0.548 0.000 0.972 195 E HN 0.978 nan 8.360 nan 0.000 0.439 196 C N 7.091 126.333 119.300 -0.098 0.000 2.871 196 C HA 0.526 4.985 4.460 -0.002 0.000 0.378 196 C C -1.497 173.515 174.990 0.037 0.000 1.052 196 C CA -0.257 58.719 59.018 -0.071 0.000 1.250 196 C CB 0.494 28.231 27.740 -0.005 0.000 1.689 196 C HN 1.011 nan 8.230 nan 0.000 0.506 197 H N 2.243 121.428 119.070 0.191 0.000 2.887 197 H HA 0.321 4.875 4.556 -0.003 0.000 0.290 197 H C -2.878 172.530 175.328 0.133 0.000 1.429 197 H CA -0.993 55.157 56.048 0.170 0.000 1.137 197 H CB 0.358 30.205 29.762 0.142 0.000 1.824 197 H HN 0.096 nan 8.280 nan 0.000 0.520 198 P HA -0.072 nan 4.420 nan 0.000 0.221 198 P C 0.751 178.196 177.300 0.241 0.000 1.145 198 P CA 1.558 64.651 63.100 -0.012 0.000 0.795 198 P CB -0.129 31.441 31.700 -0.216 0.000 0.775 199 Y N -4.087 116.413 120.300 0.333 0.000 2.500 199 Y HA 0.171 4.720 4.550 -0.001 0.000 0.270 199 Y C 0.608 176.584 175.900 0.127 0.000 1.134 199 Y CA -0.484 57.740 58.100 0.207 0.000 1.293 199 Y CB 0.401 38.980 38.460 0.198 0.000 1.063 199 Y HN -0.169 nan 8.280 nan 0.000 0.534 200 F N 1.040 120.922 119.950 -0.113 0.000 3.050 200 F HA 0.142 4.668 4.527 -0.003 0.000 0.382 200 F C 0.983 176.623 175.800 -0.266 0.000 1.246 200 F CA -1.040 56.793 58.000 -0.278 0.000 1.217 200 F CB 0.351 39.089 39.000 -0.438 0.000 1.795 200 F HN -0.144 nan 8.300 nan 0.000 0.622 201 T N -1.317 113.083 114.554 -0.255 0.000 3.072 201 T HA -0.058 4.290 4.350 -0.002 0.000 0.266 201 T C 0.671 175.248 174.700 -0.205 0.000 1.127 201 T CA 0.613 62.637 62.100 -0.126 0.000 1.107 201 T CB -0.179 68.687 68.868 -0.005 0.000 0.910 201 T HN 0.529 nan 8.240 nan 0.000 0.513 202 Q N 0.596 120.129 119.800 -0.444 0.000 2.460 202 Q HA -0.115 4.223 4.340 -0.002 0.000 0.311 202 Q C -1.575 174.297 176.000 -0.213 0.000 1.396 202 Q CA 0.924 56.523 55.803 -0.341 0.000 0.838 202 Q CB -1.697 26.946 28.738 -0.158 0.000 1.140 202 Q HN 0.515 nan 8.270 nan 0.000 0.415 203 P HA -0.192 nan 4.420 nan 0.000 0.214 203 P C 1.096 178.276 177.300 -0.201 0.000 1.163 203 P CA 1.292 64.287 63.100 -0.175 0.000 0.883 203 P CB 0.074 31.674 31.700 -0.167 0.000 0.788 204 K N -0.961 119.237 120.400 -0.336 0.000 2.103 204 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 204 K C 2.252 178.652 176.600 -0.334 0.000 1.052 204 K CA 0.685 56.645 56.287 -0.545 0.000 0.945 204 K CB -0.635 31.136 32.500 -1.216 0.000 0.722 204 K HN 0.030 nan 8.250 nan 0.000 0.443 205 L N 1.316 122.475 121.223 -0.106 0.000 2.156 205 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 205 L C 1.987 178.969 176.870 0.187 0.000 1.095 205 L CA 1.165 56.146 54.840 0.234 0.000 0.770 205 L CB -0.372 41.828 42.059 0.234 0.000 0.914 205 L HN 0.065 nan 8.230 nan 0.000 0.439 206 L N -0.134 121.123 121.223 0.056 0.000 2.046 206 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 206 L C 2.541 179.441 176.870 0.050 0.000 1.077 206 L CA 2.132 56.995 54.840 0.039 0.000 0.747 206 L CB -0.769 41.277 42.059 -0.022 0.000 0.896 206 L HN 0.362 nan 8.230 nan 0.000 0.432 207 K N -1.446 118.975 120.400 0.035 0.000 2.097 207 K HA -0.237 4.082 4.320 -0.002 0.000 0.205 207 K C 2.135 178.799 176.600 0.108 0.000 1.050 207 K CA 1.668 57.977 56.287 0.037 0.000 0.938 207 K CB -0.448 32.054 32.500 0.003 0.000 0.718 207 K HN 0.323 nan 8.250 nan 0.000 0.442 208 F N 1.022 121.026 119.950 0.089 0.000 2.102 208 F HA -0.240 4.286 4.527 -0.003 0.000 0.298 208 F C 1.959 177.879 175.800 0.200 0.000 1.105 208 F CA 1.415 59.527 58.000 0.187 0.000 1.239 208 F CB -0.599 38.573 39.000 0.287 0.000 0.991 208 F HN 0.085 nan 8.300 nan 0.000 0.474 209 C N 0.578 119.962 119.300 0.140 0.000 2.425 209 C HA -0.195 4.264 4.460 -0.002 0.000 0.277 209 C C 2.715 177.679 174.990 -0.044 0.000 1.280 209 C CA 1.324 60.361 59.018 0.031 0.000 1.744 209 C CB -1.326 26.481 27.740 0.112 0.000 1.989 209 C HN 0.568 nan 8.230 nan 0.000 0.491 210 Q N 0.126 119.904 119.800 -0.037 0.000 2.084 210 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 210 Q C 2.195 178.122 176.000 -0.122 0.000 0.978 210 Q CA 1.404 57.170 55.803 -0.062 0.000 0.844 210 Q CB -0.260 28.449 28.738 -0.049 0.000 0.898 210 Q HN 0.730 nan 8.270 nan 0.000 0.426 211 Q N -0.476 119.210 119.800 -0.190 0.000 2.364 211 Q HA -0.119 4.220 4.340 -0.002 0.000 0.209 211 Q C 0.852 176.538 176.000 -0.525 0.000 0.977 211 Q CA 0.733 56.338 55.803 -0.330 0.000 0.885 211 Q CB 0.207 28.721 28.738 -0.374 0.000 0.941 211 Q HN 0.501 nan 8.270 nan 0.000 0.464 212 H N -0.182 118.717 119.070 -0.286 0.000 2.592 212 H HA 0.081 4.636 4.556 -0.003 0.000 0.279 212 H C -0.447 174.794 175.328 -0.146 0.000 1.089 212 H CA 0.030 55.928 56.048 -0.250 0.000 1.150 212 H CB 0.738 30.268 29.762 -0.386 0.000 1.575 212 H HN 0.204 nan 8.280 nan 0.000 0.547 213 D N 0.868 121.237 120.400 -0.051 0.000 2.772 213 D HA -0.179 4.460 4.640 -0.002 0.000 0.233 213 D C 0.003 176.303 176.300 0.000 0.000 1.143 213 D CA 0.597 54.583 54.000 -0.024 0.000 0.700 213 D CB -1.564 39.226 40.800 -0.016 0.000 1.076 213 D HN 0.470 nan 8.370 nan 0.000 0.430 214 I N 0.615 121.185 120.570 0.001 0.000 2.339 214 I HA 0.235 4.403 4.170 -0.002 0.000 0.290 214 I C 0.605 176.735 176.117 0.022 0.000 0.994 214 I CA -0.881 60.429 61.300 0.016 0.000 1.191 214 I CB 2.085 40.095 38.000 0.017 0.000 1.343 214 I HN -0.188 nan 8.210 nan 0.000 0.458 215 V N 8.224 128.155 119.914 0.029 0.000 2.546 215 V HA 0.397 4.515 4.120 -0.002 0.000 0.284 215 V C 0.108 176.230 176.094 0.047 0.000 1.050 215 V CA -0.250 62.067 62.300 0.029 0.000 0.981 215 V CB 1.356 33.194 31.823 0.025 0.000 0.990 215 V HN 0.482 nan 8.190 nan 0.000 0.474 216 I N 5.632 126.228 120.570 0.044 0.000 2.365 216 I HA 0.309 4.477 4.170 -0.002 0.000 0.291 216 I C 0.189 176.348 176.117 0.071 0.000 1.004 216 I CA -0.123 61.214 61.300 0.061 0.000 1.311 216 I CB 1.737 39.767 38.000 0.049 0.000 1.401 216 I HN 0.566 nan 8.210 nan 0.000 0.491 217 T N 5.856 120.474 114.554 0.106 0.000 2.758 217 T HA 0.452 4.801 4.350 -0.002 0.000 0.285 217 T C 0.027 174.813 174.700 0.144 0.000 0.981 217 T CA -0.479 61.703 62.100 0.137 0.000 0.965 217 T CB 1.269 70.248 68.868 0.186 0.000 0.927 217 T HN 0.654 nan 8.240 nan 0.000 0.448 218 A N 4.289 127.184 122.820 0.126 0.000 2.343 218 A HA 0.555 4.874 4.320 -0.002 0.000 0.305 218 A C -0.122 177.587 177.584 0.208 0.000 1.308 218 A CA -0.630 51.477 52.037 0.117 0.000 0.949 218 A CB -0.524 18.537 19.000 0.101 0.000 1.148 218 A HN 0.817 nan 8.150 nan 0.000 0.545 219 Y N 1.066 121.469 120.300 0.172 0.000 2.326 219 Y HA 0.511 5.059 4.550 -0.002 0.000 0.324 219 Y C 0.667 176.688 175.900 0.203 0.000 1.291 219 Y CA -1.166 57.040 58.100 0.176 0.000 1.348 219 Y CB 0.275 38.844 38.460 0.180 0.000 1.294 219 Y HN 0.720 nan 8.280 nan 0.000 0.525 220 S N 1.470 117.481 115.700 0.518 0.000 3.559 220 S HA -0.131 4.338 4.470 -0.002 0.000 0.369 220 S C -1.611 173.163 174.600 0.289 0.000 0.987 220 S CA 0.657 59.080 58.200 0.370 0.000 1.187 220 S CB -1.283 62.209 63.200 0.486 0.000 0.914 220 S HN 0.869 nan 8.310 nan 0.000 0.480 221 P HA -0.015 nan 4.420 nan 0.000 0.225 221 P C 0.805 178.179 177.300 0.123 0.000 1.148 221 P CA 0.799 64.021 63.100 0.204 0.000 0.779 221 P CB 0.042 31.838 31.700 0.161 0.000 0.780 222 L N -1.850 119.398 121.223 0.042 0.000 2.728 222 L HA 0.394 4.732 4.340 -0.002 0.000 0.238 222 L C 1.336 178.092 176.870 -0.191 0.000 1.143 222 L CA 0.445 55.254 54.840 -0.052 0.000 0.937 222 L CB -0.383 41.652 42.059 -0.039 0.000 1.225 222 L HN 0.059 nan 8.230 nan 0.000 0.507 223 G N 0.946 109.594 108.800 -0.254 0.000 2.141 223 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.231 223 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.231 223 G C 0.349 174.837 174.900 -0.685 0.000 0.984 223 G CA 0.583 45.328 45.100 -0.593 0.000 0.660 223 G HN 0.616 nan 8.290 nan 0.000 0.525 224 T N -4.097 110.279 114.554 -0.298 0.000 0.541 224 T HA 0.078 4.426 4.350 -0.002 0.000 0.774 224 T C 1.414 175.960 174.700 -0.258 0.000 0.992 224 T CA 1.200 63.169 62.100 -0.219 0.000 4.077 224 T CB -1.343 67.351 68.868 -0.290 0.000 2.303 224 T HN 2.023 nan 8.240 nan 0.000 0.398 225 S N 0.674 116.265 115.700 -0.182 0.000 2.561 225 S HA 0.106 4.574 4.470 -0.002 0.000 0.225 225 S C 1.246 175.698 174.600 -0.247 0.000 0.977 225 S CA 0.726 58.825 58.200 -0.168 0.000 0.926 225 S CB -0.653 62.503 63.200 -0.073 0.000 0.769 225 S HN 1.185 nan 8.310 nan 0.000 0.533 226 R N 0.777 121.051 120.500 -0.378 0.000 3.651 226 R HA -0.121 4.218 4.340 -0.002 0.000 0.292 226 R C -0.615 175.472 176.300 -0.356 0.000 1.161 226 R CA 0.623 56.486 56.100 -0.396 0.000 0.787 226 R CB -2.524 27.595 30.300 -0.302 0.000 1.249 226 R HN 0.543 nan 8.270 nan 0.000 0.476 227 N N 2.157 120.601 118.700 -0.427 0.000 2.417 227 N HA -0.014 4.725 4.740 -0.002 0.000 0.272 227 N C -1.024 174.271 175.510 -0.359 0.000 1.304 227 N CA -1.297 51.564 53.050 -0.316 0.000 0.906 227 N CB 0.840 39.200 38.487 -0.212 0.000 1.135 227 N HN 0.088 nan 8.380 nan 0.000 0.483 228 P HA -0.146 nan 4.420 nan 0.000 0.223 228 P C 1.463 178.713 177.300 -0.084 0.000 1.144 228 P CA 0.943 63.962 63.100 -0.136 0.000 0.783 228 P CB 0.318 31.972 31.700 -0.077 0.000 0.771 229 I N -1.175 119.371 120.570 -0.040 0.000 2.394 229 I HA -0.117 4.051 4.170 -0.002 0.000 0.251 229 I C 2.278 178.493 176.117 0.162 0.000 1.136 229 I CA 1.415 62.763 61.300 0.079 0.000 1.425 229 I CB -0.411 37.689 38.000 0.166 0.000 1.079 229 I HN 0.188 nan 8.210 nan 0.000 0.425 230 W N -0.924 120.368 121.300 -0.013 0.000 2.576 230 W HA 0.363 5.022 4.660 -0.002 0.000 0.236 230 W C -0.038 176.479 176.519 -0.003 0.000 0.989 230 W CA -0.074 57.260 57.345 -0.020 0.000 1.254 230 W CB -0.405 29.031 29.460 -0.041 0.000 0.857 230 W HN -0.372 nan 8.180 nan 0.000 0.662 231 V N 4.011 123.490 119.914 -0.725 0.000 2.811 231 V HA -0.023 4.096 4.120 -0.002 0.000 0.302 231 V C 0.550 176.541 176.094 -0.171 0.000 1.063 231 V CA -0.008 61.930 62.300 -0.603 0.000 1.088 231 V CB 0.787 32.109 31.823 -0.834 0.000 0.982 231 V HN 0.069 nan 8.190 nan 0.000 0.485 232 N N 3.420 122.115 118.700 -0.007 0.000 2.549 232 N HA 0.037 4.776 4.740 -0.002 0.000 0.267 232 N C 0.575 176.146 175.510 0.102 0.000 1.182 232 N CA -0.109 52.975 53.050 0.057 0.000 1.019 232 N CB 0.625 39.159 38.487 0.077 0.000 1.380 232 N HN 0.540 nan 8.380 nan 0.000 0.505 233 V N 0.883 120.810 119.914 0.021 0.000 3.630 233 V HA 0.000 4.119 4.120 -0.002 0.000 0.273 233 V C 1.711 177.839 176.094 0.056 0.000 1.248 233 V CA 0.967 63.285 62.300 0.030 0.000 1.170 233 V CB -1.167 30.626 31.823 -0.050 0.000 0.899 233 V HN 0.568 nan 8.190 nan 0.000 0.457 234 S N -0.435 115.295 115.700 0.050 0.000 2.447 234 S HA -0.008 4.460 4.470 -0.002 0.000 0.233 234 S C 1.241 175.865 174.600 0.039 0.000 1.006 234 S CA 0.921 59.139 58.200 0.030 0.000 0.957 234 S CB -0.382 62.826 63.200 0.013 0.000 0.773 234 S HN 0.599 nan 8.310 nan 0.000 0.507 235 S N 3.687 119.439 115.700 0.086 0.000 2.499 235 S HA 0.457 4.926 4.470 -0.002 0.000 0.279 235 S C -2.423 172.324 174.600 0.245 0.000 1.219 235 S CA -1.915 56.338 58.200 0.089 0.000 1.062 235 S CB 0.618 63.795 63.200 -0.038 0.000 0.978 235 S HN 0.309 nan 8.310 nan 0.000 0.489 236 P HA 0.161 nan 4.420 nan 0.000 0.268 236 P C -2.796 174.695 177.300 0.318 0.000 1.208 236 P CA -1.275 61.949 63.100 0.207 0.000 0.777 236 P CB -0.818 30.968 31.700 0.143 0.000 0.875 237 P HA 0.022 nan 4.420 nan 0.000 0.264 237 P C 1.084 178.417 177.300 0.055 0.000 1.229 237 P CA -0.040 63.081 63.100 0.036 0.000 0.780 237 P CB -0.024 31.667 31.700 -0.015 0.000 0.808 238 L N 5.472 126.671 121.223 -0.041 0.000 2.013 238 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 238 L C 1.611 178.366 176.870 -0.192 0.000 1.073 238 L CA 1.959 56.645 54.840 -0.258 0.000 0.753 238 L CB -0.884 40.937 42.059 -0.397 0.000 0.890 238 L HN 0.333 nan 8.230 nan 0.000 0.432 239 L N -0.644 120.493 121.223 -0.143 0.000 2.549 239 L HA -0.084 4.254 4.340 -0.002 0.000 0.229 239 L C 1.603 178.439 176.870 -0.055 0.000 1.158 239 L CA 0.424 55.206 54.840 -0.098 0.000 0.842 239 L CB -0.631 41.374 42.059 -0.089 0.000 0.952 239 L HN 0.246 nan 8.230 nan 0.000 0.452 240 K N -0.606 119.775 120.400 -0.032 0.000 2.358 240 K HA 0.107 4.425 4.320 -0.002 0.000 0.197 240 K C 0.213 176.826 176.600 0.021 0.000 1.025 240 K CA -0.077 56.208 56.287 -0.005 0.000 1.104 240 K CB 0.010 32.513 32.500 0.004 0.000 0.855 240 K HN 0.189 nan 8.250 nan 0.000 0.531 241 D N 0.980 121.396 120.400 0.028 0.000 2.533 241 D HA -0.032 4.606 4.640 -0.002 0.000 0.236 241 D C 0.984 177.307 176.300 0.039 0.000 1.137 241 D CA 0.137 54.179 54.000 0.071 0.000 0.867 241 D CB 1.249 42.091 40.800 0.071 0.000 1.170 241 D HN 0.123 nan 8.370 nan 0.000 0.474 242 A N 4.485 127.332 122.820 0.046 0.000 1.865 242 A HA -0.227 4.091 4.320 -0.002 0.000 0.217 242 A C 2.067 179.663 177.584 0.019 0.000 1.191 242 A CA 1.251 53.303 52.037 0.026 0.000 0.623 242 A CB -0.540 18.475 19.000 0.024 0.000 0.826 242 A HN 0.657 nan 8.150 nan 0.000 0.444 243 L N -0.195 121.044 121.223 0.026 0.000 2.017 243 L HA -0.104 4.234 4.340 -0.002 0.000 0.208 243 L C 2.346 179.223 176.870 0.012 0.000 1.073 243 L CA 1.728 56.579 54.840 0.018 0.000 0.745 243 L CB -0.495 41.577 42.059 0.020 0.000 0.894 243 L HN 0.418 nan 8.230 nan 0.000 0.432 244 L N -0.288 120.937 121.223 0.003 0.000 2.079 244 L HA -0.252 4.086 4.340 -0.002 0.000 0.210 244 L C 2.389 179.261 176.870 0.003 0.000 1.081 244 L CA 1.483 56.318 54.840 -0.008 0.000 0.752 244 L CB -0.855 41.179 42.059 -0.041 0.000 0.896 244 L HN 0.441 nan 8.230 nan 0.000 0.433 245 N N -0.849 117.851 118.700 -0.001 0.000 2.216 245 N HA -0.158 4.581 4.740 -0.002 0.000 0.183 245 N C 2.089 177.598 175.510 -0.001 0.000 1.017 245 N CA 1.477 54.525 53.050 -0.003 0.000 0.861 245 N CB 0.062 38.545 38.487 -0.006 0.000 0.986 245 N HN 0.193 nan 8.380 nan 0.000 0.428 246 S N 0.682 116.383 115.700 0.002 0.000 2.383 246 S HA -0.016 4.453 4.470 -0.002 0.000 0.227 246 S C 1.912 176.513 174.600 0.001 0.000 1.026 246 S CA 0.509 58.707 58.200 -0.004 0.000 0.981 246 S CB -0.021 63.178 63.200 -0.002 0.000 0.818 246 S HN 0.057 nan 8.310 nan 0.000 0.472 247 L N 1.705 122.944 121.223 0.027 0.000 2.093 247 L HA 0.114 4.452 4.340 -0.002 0.000 0.208 247 L C 2.633 179.562 176.870 0.099 0.000 1.085 247 L CA 1.748 56.632 54.840 0.073 0.000 0.755 247 L CB -1.502 40.622 42.059 0.110 0.000 0.904 247 L HN 0.440 nan 8.230 nan 0.000 0.435 248 G N -0.860 107.973 108.800 0.056 0.000 2.422 248 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 248 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 248 G C 1.658 176.552 174.900 -0.011 0.000 1.146 248 G CA 0.361 45.477 45.100 0.027 0.000 0.769 248 G HN 0.249 nan 8.290 nan 0.000 0.547 249 K N 0.526 120.909 120.400 -0.029 0.000 2.280 249 K HA -0.013 4.305 4.320 -0.002 0.000 0.202 249 K C 2.462 179.001 176.600 -0.103 0.000 1.047 249 K CA 0.466 56.719 56.287 -0.056 0.000 0.942 249 K CB -0.202 32.270 32.500 -0.048 0.000 0.739 249 K HN 0.325 nan 8.250 nan 0.000 0.457 250 R N -0.447 119.962 120.500 -0.152 0.000 2.148 250 R HA -0.083 4.256 4.340 -0.002 0.000 0.227 250 R C 0.994 176.979 176.300 -0.526 0.000 1.103 250 R CA 1.160 57.043 56.100 -0.361 0.000 0.983 250 R CB -0.017 29.978 30.300 -0.508 0.000 0.874 250 R HN 0.283 nan 8.270 nan 0.000 0.451 251 Y N -0.926 119.304 120.300 -0.115 0.000 2.641 251 Y HA 0.196 4.744 4.550 -0.003 0.000 0.248 251 Y C 0.037 175.798 175.900 -0.232 0.000 1.170 251 Y CA -0.706 57.280 58.100 -0.189 0.000 1.201 251 Y CB 0.332 38.587 38.460 -0.341 0.000 1.232 251 Y HN 0.021 nan 8.280 nan 0.000 0.537 252 N N 1.255 119.916 118.700 -0.065 0.000 2.756 252 N HA -0.197 4.542 4.740 -0.002 0.000 0.248 252 N C -1.251 174.189 175.510 -0.116 0.000 1.062 252 N CA 0.533 53.537 53.050 -0.076 0.000 0.696 252 N CB -0.577 37.875 38.487 -0.058 0.000 0.946 252 N HN 0.096 nan 8.380 nan 0.000 0.548 253 K N -0.407 119.909 120.400 -0.140 0.000 2.400 253 K HA 0.548 4.866 4.320 -0.002 0.000 0.246 253 K C 0.366 176.912 176.600 -0.090 0.000 0.995 253 K CA -0.265 55.916 56.287 -0.178 0.000 0.840 253 K CB 1.146 33.414 32.500 -0.387 0.000 1.293 253 K HN 0.316 nan 8.250 nan 0.000 0.445 254 T N -2.424 112.092 114.554 -0.064 0.000 2.847 254 T HA 0.368 4.716 4.350 -0.002 0.000 0.279 254 T C 1.379 176.068 174.700 -0.019 0.000 0.984 254 T CA -0.131 61.950 62.100 -0.032 0.000 0.988 254 T CB 1.191 70.047 68.868 -0.020 0.000 1.040 254 T HN 0.484 nan 8.240 nan 0.000 0.528 255 A N 0.778 123.589 122.820 -0.016 0.000 1.933 255 A HA 0.172 4.490 4.320 -0.002 0.000 0.218 255 A C 2.620 180.198 177.584 -0.010 0.000 1.175 255 A CA 1.797 53.825 52.037 -0.015 0.000 0.628 255 A CB -1.563 17.418 19.000 -0.031 0.000 0.814 255 A HN 1.222 nan 8.150 nan 0.000 0.444 256 A N -0.635 122.178 122.820 -0.011 0.000 1.883 256 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 256 A C 2.115 179.713 177.584 0.023 0.000 1.186 256 A CA 1.757 53.794 52.037 -0.001 0.000 0.624 256 A CB -0.608 18.393 19.000 0.002 0.000 0.822 256 A HN 0.646 nan 8.150 nan 0.000 0.444 257 Q N -0.806 119.010 119.800 0.027 0.000 2.170 257 Q HA -0.108 4.231 4.340 -0.002 0.000 0.203 257 Q C 1.971 178.056 176.000 0.142 0.000 0.976 257 Q CA 1.135 56.975 55.803 0.060 0.000 0.858 257 Q CB -0.209 28.542 28.738 0.022 0.000 0.907 257 Q HN 0.613 nan 8.270 nan 0.000 0.433 258 I N 0.347 120.988 120.570 0.119 0.000 2.202 258 I HA -0.191 3.978 4.170 -0.002 0.000 0.242 258 I C 2.495 178.687 176.117 0.125 0.000 1.091 258 I CA 1.138 62.537 61.300 0.164 0.000 1.368 258 I CB -1.322 36.742 38.000 0.106 0.000 1.058 258 I HN 0.170 nan 8.210 nan 0.000 0.410 259 V N -0.969 118.989 119.914 0.073 0.000 2.515 259 V HA -0.176 3.943 4.120 -0.002 0.000 0.250 259 V C 2.336 178.517 176.094 0.146 0.000 1.058 259 V CA 1.267 63.623 62.300 0.093 0.000 1.064 259 V CB -0.956 30.885 31.823 0.031 0.000 0.675 259 V HN 0.273 nan 8.190 nan 0.000 0.461 260 L N -0.144 121.125 121.223 0.076 0.000 2.044 260 L HA -0.041 4.297 4.340 -0.002 0.000 0.205 260 L C 2.916 179.763 176.870 -0.038 0.000 1.075 260 L CA 1.946 56.800 54.840 0.024 0.000 0.747 260 L CB -0.615 41.432 42.059 -0.020 0.000 0.903 260 L HN 0.316 nan 8.230 nan 0.000 0.435 261 R N 0.396 120.857 120.500 -0.065 0.000 2.105 261 R HA -0.245 4.094 4.340 -0.002 0.000 0.239 261 R C 2.189 178.420 176.300 -0.115 0.000 1.135 261 R CA 1.615 57.589 56.100 -0.211 0.000 0.967 261 R CB -0.864 29.221 30.300 -0.359 0.000 0.861 261 R HN 0.251 nan 8.270 nan 0.000 0.442 262 F N 1.105 120.985 119.950 -0.116 0.000 2.065 262 F HA -0.268 4.258 4.527 -0.002 0.000 0.298 262 F C 1.764 177.520 175.800 -0.073 0.000 1.112 262 F CA 2.128 60.080 58.000 -0.079 0.000 1.212 262 F CB -0.603 38.379 39.000 -0.030 0.000 0.975 262 F HN 0.117 nan 8.300 nan 0.000 0.476 263 N N 1.042 119.622 118.700 -0.200 0.000 2.142 263 N HA -0.141 4.597 4.740 -0.002 0.000 0.186 263 N C 2.095 177.461 175.510 -0.240 0.000 1.023 263 N CA 1.860 54.728 53.050 -0.304 0.000 0.852 263 N CB -0.556 37.899 38.487 -0.054 0.000 0.998 263 N HN 0.648 nan 8.380 nan 0.000 0.424 264 I N -0.528 119.938 120.570 -0.173 0.000 2.286 264 I HA -0.185 3.983 4.170 -0.002 0.000 0.248 264 I C 2.199 178.217 176.117 -0.165 0.000 1.115 264 I CA 1.365 62.578 61.300 -0.145 0.000 1.392 264 I CB -0.449 37.458 38.000 -0.154 0.000 1.065 264 I HN 0.012 nan 8.210 nan 0.000 0.418 265 Q N 1.193 120.862 119.800 -0.219 0.000 2.364 265 Q HA -0.133 4.206 4.340 -0.002 0.000 0.207 265 Q C 2.219 178.098 176.000 -0.201 0.000 0.970 265 Q CA 0.916 56.599 55.803 -0.201 0.000 0.888 265 Q CB 0.019 28.625 28.738 -0.220 0.000 0.951 265 Q HN 0.514 nan 8.270 nan 0.000 0.469 266 R N -1.493 118.847 120.500 -0.266 0.000 2.300 266 R HA 0.073 4.411 4.340 -0.002 0.000 0.199 266 R C 0.633 176.832 176.300 -0.168 0.000 0.920 266 R CA 0.741 56.682 56.100 -0.265 0.000 1.046 266 R CB 0.405 30.441 30.300 -0.439 0.000 0.984 266 R HN 0.370 nan 8.270 nan 0.000 0.493 267 G N 0.204 108.926 108.800 -0.131 0.000 2.132 267 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.234 267 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.234 267 G C -0.308 174.554 174.900 -0.063 0.000 0.989 267 G CA 0.116 45.169 45.100 -0.079 0.000 0.676 267 G HN 0.149 nan 8.290 nan 0.000 0.522 268 V N 1.090 120.954 119.914 -0.083 0.000 2.398 268 V HA 0.529 4.647 4.120 -0.002 0.000 0.286 268 V C 1.006 177.092 176.094 -0.012 0.000 1.026 268 V CA -0.828 61.443 62.300 -0.047 0.000 0.868 268 V CB 1.799 33.578 31.823 -0.074 0.000 0.982 268 V HN 0.265 nan 8.190 nan 0.000 0.443 269 V N 6.115 126.048 119.914 0.031 0.000 2.715 269 V HA 0.267 4.385 4.120 -0.002 0.000 0.299 269 V C 0.167 176.309 176.094 0.080 0.000 1.054 269 V CA -0.041 62.300 62.300 0.069 0.000 1.077 269 V CB 1.442 33.330 31.823 0.108 0.000 0.972 269 V HN 0.755 nan 8.190 nan 0.000 0.484 270 V N 4.490 124.450 119.914 0.077 0.000 2.604 270 V HA 0.649 4.767 4.120 -0.002 0.000 0.305 270 V C -0.322 175.822 176.094 0.082 0.000 1.043 270 V CA -0.626 61.724 62.300 0.084 0.000 0.888 270 V CB 1.982 33.839 31.823 0.057 0.000 0.995 270 V HN 0.764 nan 8.190 nan 0.000 0.429 271 I N 1.495 122.128 120.570 0.105 0.000 2.954 271 I HA 0.532 4.701 4.170 -0.002 0.000 0.312 271 I C -2.607 173.588 176.117 0.131 0.000 1.391 271 I CA -2.028 59.323 61.300 0.084 0.000 0.906 271 I CB 0.404 38.439 38.000 0.059 0.000 2.079 271 I HN 0.453 nan 8.210 nan 0.000 0.618 272 P HA 0.063 nan 4.420 nan 0.000 0.268 272 P C -0.379 176.994 177.300 0.121 0.000 1.204 272 P CA 0.132 63.311 63.100 0.131 0.000 0.768 272 P CB 1.423 33.203 31.700 0.133 0.000 0.842 273 K N 2.220 122.661 120.400 0.068 0.000 2.159 273 K HA 0.482 4.801 4.320 -0.002 0.000 0.266 273 K C -1.108 175.475 176.600 -0.028 0.000 0.975 273 K CA -0.492 55.802 56.287 0.013 0.000 0.865 273 K CB 0.992 33.458 32.500 -0.056 0.000 1.087 273 K HN 0.473 nan 8.250 nan 0.000 0.446 274 S N 4.275 119.976 115.700 0.002 0.000 2.563 274 S HA 0.528 4.997 4.470 -0.002 0.000 0.279 274 S C -1.183 173.571 174.600 0.257 0.000 1.155 274 S CA -0.576 57.644 58.200 0.034 0.000 0.928 274 S CB 0.362 63.605 63.200 0.071 0.000 1.107 274 S HN 0.414 nan 8.310 nan 0.000 0.462 275 F N 2.825 122.758 119.950 -0.030 0.000 2.708 275 F HA 0.429 4.955 4.527 -0.002 0.000 0.300 275 F C 0.644 176.426 175.800 -0.031 0.000 1.118 275 F CA -0.889 57.087 58.000 -0.040 0.000 1.307 275 F CB -0.363 38.610 39.000 -0.045 0.000 0.986 275 F HN 0.577 nan 8.300 nan 0.000 0.522 276 N N 0.772 119.564 118.700 0.152 0.000 2.408 276 N HA 0.265 5.004 4.740 -0.002 0.000 0.280 276 N C 0.995 176.543 175.510 0.063 0.000 1.002 276 N CA -0.263 52.837 53.050 0.083 0.000 0.907 276 N CB 1.231 39.753 38.487 0.059 0.000 1.161 276 N HN 0.039 nan 8.380 nan 0.000 0.488 277 L N 3.603 124.851 121.223 0.042 0.000 1.978 277 L HA -0.204 4.135 4.340 -0.002 0.000 0.218 277 L C 1.509 178.408 176.870 0.048 0.000 1.075 277 L CA 2.072 56.932 54.840 0.033 0.000 0.767 277 L CB -0.563 41.508 42.059 0.021 0.000 0.890 277 L HN 0.693 nan 8.230 nan 0.000 0.434 278 E N -0.295 119.932 120.200 0.046 0.000 2.051 278 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 278 E C 2.334 178.975 176.600 0.068 0.000 0.991 278 E CA 1.547 57.978 56.400 0.052 0.000 0.799 278 E CB -0.284 29.439 29.700 0.039 0.000 0.748 278 E HN 0.466 nan 8.360 nan 0.000 0.449 279 R N 0.003 120.542 120.500 0.065 0.000 2.148 279 R HA 0.033 4.372 4.340 -0.002 0.000 0.227 279 R C 2.324 178.695 176.300 0.117 0.000 1.103 279 R CA 0.817 56.963 56.100 0.076 0.000 0.983 279 R CB -0.291 30.042 30.300 0.055 0.000 0.874 279 R HN 0.229 nan 8.270 nan 0.000 0.451 280 I N 0.672 121.312 120.570 0.117 0.000 2.315 280 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 280 I C 2.040 178.318 176.117 0.269 0.000 1.117 280 I CA 1.207 62.598 61.300 0.152 0.000 1.404 280 I CB -0.041 37.985 38.000 0.043 0.000 1.071 280 I HN -0.022 nan 8.210 nan 0.000 0.419 281 K N 0.797 121.317 120.400 0.200 0.000 2.025 281 K HA -0.187 4.131 4.320 -0.002 0.000 0.207 281 K C 1.962 178.701 176.600 0.232 0.000 1.049 281 K CA 1.216 57.639 56.287 0.228 0.000 0.933 281 K CB -0.256 32.333 32.500 0.150 0.000 0.714 281 K HN 0.257 nan 8.250 nan 0.000 0.438 282 E N 0.527 120.824 120.200 0.161 0.000 2.070 282 E HA -0.251 4.097 4.350 -0.002 0.000 0.197 282 E C 1.320 177.995 176.600 0.125 0.000 1.004 282 E CA 1.484 57.955 56.400 0.117 0.000 0.805 282 E CB -0.062 29.685 29.700 0.077 0.000 0.744 282 E HN 0.234 nan 8.360 nan 0.000 0.451 283 N N -0.111 118.689 118.700 0.167 0.000 2.289 283 N HA -0.163 4.575 4.740 -0.002 0.000 0.184 283 N C 1.367 176.944 175.510 0.111 0.000 1.016 283 N CA 0.803 53.942 53.050 0.149 0.000 0.872 283 N CB -0.369 38.248 38.487 0.217 0.000 0.973 283 N HN 0.243 nan 8.380 nan 0.000 0.433 284 F N 1.694 121.635 119.950 -0.015 0.000 2.710 284 F HA 0.107 4.633 4.527 -0.002 0.000 0.298 284 F C 0.550 176.301 175.800 -0.080 0.000 1.137 284 F CA 0.258 58.163 58.000 -0.159 0.000 1.444 284 F CB 0.175 39.080 39.000 -0.159 0.000 1.111 284 F HN -0.141 nan 8.300 nan 0.000 0.580 285 Q N 2.175 121.951 119.800 -0.039 0.000 3.181 285 Q HA 0.193 4.532 4.340 -0.002 0.000 0.293 285 Q C 0.617 176.547 176.000 -0.116 0.000 1.406 285 Q CA 0.275 56.037 55.803 -0.067 0.000 1.026 285 Q CB -0.711 28.051 28.738 0.040 0.000 1.630 285 Q HN 0.686 nan 8.270 nan 0.000 0.553 286 I N -4.482 115.836 120.570 -0.420 0.000 3.817 286 I HA 0.291 4.459 4.170 -0.002 0.000 0.325 286 I C -0.216 175.444 176.117 -0.762 0.000 1.550 286 I CA -0.239 60.796 61.300 -0.442 0.000 1.100 286 I CB 0.092 37.743 38.000 -0.581 0.000 1.216 286 I HN -0.089 nan 8.210 nan 0.000 0.481 287 F N 1.652 121.478 119.950 -0.206 0.000 2.706 287 F HA 0.193 4.719 4.527 -0.002 0.000 0.313 287 F C 1.361 177.101 175.800 -0.101 0.000 1.096 287 F CA -0.425 57.444 58.000 -0.217 0.000 1.219 287 F CB 0.250 39.091 39.000 -0.266 0.000 1.051 287 F HN 0.182 nan 8.300 nan 0.000 0.568 288 D N 0.212 120.696 120.400 0.140 0.000 2.388 288 D HA 0.103 4.741 4.640 -0.002 0.000 0.221 288 D C 0.090 176.530 176.300 0.233 0.000 1.133 288 D CA 0.121 54.216 54.000 0.158 0.000 0.831 288 D CB -0.414 40.468 40.800 0.137 0.000 0.962 288 D HN 0.238 nan 8.370 nan 0.000 0.502 289 F N -0.666 119.222 119.950 -0.104 0.000 2.817 289 F HA 0.664 5.190 4.527 -0.003 0.000 0.317 289 F C -1.600 174.063 175.800 -0.227 0.000 1.168 289 F CA -1.229 56.666 58.000 -0.174 0.000 0.911 289 F CB 0.973 39.810 39.000 -0.271 0.000 1.337 289 F HN -0.112 nan 8.300 nan 0.000 0.464 290 S N 0.676 116.079 115.700 -0.494 0.000 2.596 290 S HA 0.810 5.278 4.470 -0.002 0.000 0.270 290 S C -1.819 172.537 174.600 -0.407 0.000 1.155 290 S CA -1.010 56.859 58.200 -0.551 0.000 0.827 290 S CB 1.718 64.763 63.200 -0.258 0.000 1.130 290 S HN 0.926 nan 8.310 nan 0.000 0.467 291 L N 2.465 123.521 121.223 -0.279 0.000 2.309 291 L HA 0.537 4.875 4.340 -0.002 0.000 0.282 291 L C 0.970 177.847 176.870 0.013 0.000 1.036 291 L CA -0.708 54.089 54.840 -0.072 0.000 0.806 291 L CB 1.843 43.898 42.059 -0.008 0.000 1.220 291 L HN 1.012 nan 8.230 nan 0.000 0.429 292 T N -2.040 112.575 114.554 0.102 0.000 2.802 292 T HA 0.059 4.407 4.350 -0.002 0.000 0.305 292 T C 1.033 175.769 174.700 0.061 0.000 1.053 292 T CA -0.679 61.471 62.100 0.083 0.000 1.058 292 T CB 1.019 69.952 68.868 0.110 0.000 0.988 292 T HN 0.515 nan 8.240 nan 0.000 0.539 293 E N 0.942 121.167 120.200 0.042 0.000 2.118 293 E HA -0.132 4.216 4.350 -0.002 0.000 0.195 293 E C 2.026 178.655 176.600 0.048 0.000 0.992 293 E CA 1.369 57.790 56.400 0.035 0.000 0.804 293 E CB -0.274 29.440 29.700 0.022 0.000 0.741 293 E HN 0.776 nan 8.360 nan 0.000 0.458 294 E N 0.771 121.001 120.200 0.051 0.000 2.072 294 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 294 E C 1.993 178.631 176.600 0.064 0.000 0.985 294 E CA 1.029 57.460 56.400 0.050 0.000 0.801 294 E CB -0.145 29.582 29.700 0.045 0.000 0.750 294 E HN 0.349 nan 8.360 nan 0.000 0.452 295 E N -0.291 119.961 120.200 0.086 0.000 2.153 295 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 295 E C 1.843 178.508 176.600 0.108 0.000 0.988 295 E CA 0.882 57.343 56.400 0.103 0.000 0.811 295 E CB -0.028 29.764 29.700 0.154 0.000 0.746 295 E HN 0.195 nan 8.360 nan 0.000 0.466 296 M N 0.599 120.275 119.600 0.127 0.000 2.159 296 M HA -0.139 4.340 4.480 -0.002 0.000 0.263 296 M C 1.881 178.288 176.300 0.179 0.000 1.063 296 M CA 1.527 56.950 55.300 0.205 0.000 1.110 296 M CB -0.545 32.143 32.600 0.146 0.000 1.374 296 M HN 0.001 nan 8.290 nan 0.000 0.411 297 K N -0.093 120.368 120.400 0.101 0.000 2.155 297 K HA -0.128 4.191 4.320 -0.002 0.000 0.203 297 K C 1.536 178.159 176.600 0.039 0.000 1.052 297 K CA 0.940 57.268 56.287 0.068 0.000 0.948 297 K CB -0.080 32.446 32.500 0.044 0.000 0.728 297 K HN 0.269 nan 8.250 nan 0.000 0.448 298 D N 1.189 121.609 120.400 0.032 0.000 2.117 298 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 298 D C 1.893 178.172 176.300 -0.034 0.000 0.987 298 D CA 1.121 55.126 54.000 0.008 0.000 0.829 298 D CB -0.113 40.698 40.800 0.018 0.000 0.961 298 D HN 0.189 nan 8.370 nan 0.000 0.460 299 I N 1.039 121.560 120.570 -0.080 0.000 2.286 299 I HA -0.179 3.989 4.170 -0.002 0.000 0.245 299 I C 2.243 178.181 176.117 -0.297 0.000 1.104 299 I CA 0.873 62.009 61.300 -0.274 0.000 1.397 299 I CB -0.244 37.422 38.000 -0.556 0.000 1.072 299 I HN -0.058 nan 8.210 nan 0.000 0.417 300 E N 1.111 121.240 120.200 -0.118 0.000 2.160 300 E HA -0.221 4.127 4.350 -0.002 0.000 0.195 300 E C 2.169 178.757 176.600 -0.019 0.000 0.991 300 E CA 1.258 57.664 56.400 0.011 0.000 0.810 300 E CB -0.156 29.616 29.700 0.120 0.000 0.742 300 E HN 0.516 nan 8.360 nan 0.000 0.466 301 A N 0.687 123.493 122.820 -0.023 0.000 2.209 301 A HA -0.033 4.285 4.320 -0.002 0.000 0.212 301 A C 1.913 179.490 177.584 -0.012 0.000 1.158 301 A CA 0.433 52.461 52.037 -0.015 0.000 0.742 301 A CB -0.281 18.713 19.000 -0.009 0.000 0.790 301 A HN 0.137 nan 8.150 nan 0.000 0.472 302 L N -0.383 120.835 121.223 -0.007 0.000 2.554 302 L HA -0.004 4.335 4.340 -0.002 0.000 0.226 302 L C 0.797 177.719 176.870 0.087 0.000 1.137 302 L CA -0.252 54.624 54.840 0.061 0.000 0.863 302 L CB -0.685 41.447 42.059 0.123 0.000 0.985 302 L HN 0.354 nan 8.230 nan 0.000 0.451 303 N N 1.598 120.317 118.700 0.032 0.000 2.359 303 N HA -0.098 4.640 4.740 -0.002 0.000 0.261 303 N C 0.620 176.113 175.510 -0.028 0.000 1.267 303 N CA 0.802 53.860 53.050 0.014 0.000 0.864 303 N CB 0.553 39.009 38.487 -0.052 0.000 1.063 303 N HN 0.108 nan 8.380 nan 0.000 0.474 304 K N 1.983 122.366 120.400 -0.028 0.000 2.355 304 K HA 0.167 4.486 4.320 -0.002 0.000 0.198 304 K C -0.290 176.300 176.600 -0.018 0.000 1.039 304 K CA -0.341 55.898 56.287 -0.080 0.000 1.075 304 K CB 0.210 32.590 32.500 -0.200 0.000 0.870 304 K HN 0.534 nan 8.250 nan 0.000 0.540 305 N N 1.119 119.841 118.700 0.036 0.000 2.740 305 N HA -0.145 4.594 4.740 -0.002 0.000 0.248 305 N C -1.404 174.266 175.510 0.267 0.000 1.062 305 N CA 0.643 53.767 53.050 0.123 0.000 0.704 305 N CB -1.023 37.468 38.487 0.008 0.000 0.968 305 N HN -0.054 nan 8.380 nan 0.000 0.547 306 V N 0.942 120.991 119.914 0.225 0.000 2.483 306 V HA 0.347 4.466 4.120 -0.002 0.000 0.297 306 V C 0.595 176.516 176.094 -0.288 0.000 1.027 306 V CA -0.742 61.532 62.300 -0.044 0.000 0.855 306 V CB 2.111 33.851 31.823 -0.139 0.000 0.995 306 V HN 0.078 nan 8.190 nan 0.000 0.424 307 R N 3.270 123.469 120.500 -0.501 0.000 2.410 307 R HA 0.436 4.775 4.340 -0.002 0.000 0.288 307 R C 0.225 176.331 176.300 -0.323 0.000 1.051 307 R CA -0.200 55.504 56.100 -0.661 0.000 1.021 307 R CB 1.020 30.876 30.300 -0.741 0.000 1.032 307 R HN 0.665 nan 8.270 nan 0.000 0.481 308 F N 0.529 120.443 119.950 -0.059 0.000 2.473 308 F HA 0.042 4.568 4.527 -0.002 0.000 0.294 308 F C 0.774 176.591 175.800 0.027 0.000 1.103 308 F CA 0.065 58.057 58.000 -0.014 0.000 1.442 308 F CB 0.773 39.770 39.000 -0.005 0.000 1.097 308 F HN 0.137 nan 8.300 nan 0.000 0.547 309 V N 1.120 121.182 119.914 0.247 0.000 2.257 309 V HA 0.132 4.250 4.120 -0.002 0.000 0.269 309 V C 0.161 176.382 176.094 0.211 0.000 1.040 309 V CA -0.362 62.140 62.300 0.337 0.000 0.813 309 V CB 0.799 32.926 31.823 0.508 0.000 1.065 309 V HN 0.230 nan 8.190 nan 0.000 0.457 310 E N 3.783 124.115 120.200 0.221 0.000 2.276 310 E HA 0.229 4.578 4.350 -0.002 0.000 0.193 310 E C 0.566 177.419 176.600 0.422 0.000 0.983 310 E CA 0.033 56.586 56.400 0.255 0.000 0.861 310 E CB 0.311 30.114 29.700 0.171 0.000 0.817 310 E HN 0.609 nan 8.360 nan 0.000 0.485 311 L N 1.345 122.739 121.223 0.284 0.000 3.678 311 L HA -0.257 4.081 4.340 -0.002 0.000 0.425 311 L C 0.996 177.927 176.870 0.102 0.000 1.240 311 L CA -0.268 54.657 54.840 0.141 0.000 0.876 311 L CB -1.693 40.579 42.059 0.355 0.000 1.766 311 L HN 0.273 nan 8.230 nan 0.000 0.917 312 L N -0.275 120.979 121.223 0.052 0.000 2.187 312 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 312 L C 2.625 179.428 176.870 -0.112 0.000 1.100 312 L CA 1.773 56.608 54.840 -0.007 0.000 0.765 312 L CB -0.359 41.718 42.059 0.029 0.000 0.904 312 L HN 0.684 nan 8.230 nan 0.000 0.437 313 M N -2.330 117.126 119.600 -0.241 0.000 2.632 313 M HA -0.139 4.340 4.480 -0.002 0.000 0.256 313 M C 0.765 176.891 176.300 -0.290 0.000 1.080 313 M CA 1.432 56.567 55.300 -0.275 0.000 1.084 313 M CB -0.682 31.694 32.600 -0.373 0.000 1.439 313 M HN 0.274 nan 8.290 nan 0.000 0.509 314 W N 2.497 123.699 121.300 -0.163 0.000 2.818 314 W HA 0.317 4.976 4.660 -0.002 0.000 0.403 314 W C 1.656 178.038 176.519 -0.228 0.000 0.991 314 W CA -0.462 56.807 57.345 -0.128 0.000 1.925 314 W CB -0.729 28.694 29.460 -0.062 0.000 1.166 314 W HN 0.473 nan 8.180 nan 0.000 0.605 315 R N 1.194 121.490 120.500 -0.340 0.000 2.293 315 R HA -0.125 4.214 4.340 -0.002 0.000 0.219 315 R C 0.880 177.069 176.300 -0.185 0.000 1.091 315 R CA 1.795 57.372 56.100 -0.872 0.000 1.004 315 R CB -0.648 29.275 30.300 -0.627 0.000 0.865 315 R HN 0.035 nan 8.270 nan 0.000 0.469 316 D N -0.371 120.069 120.400 0.066 0.000 2.350 316 D HA -0.108 4.531 4.640 -0.002 0.000 0.213 316 D C 0.253 176.694 176.300 0.234 0.000 1.031 316 D CA -0.044 54.064 54.000 0.180 0.000 0.861 316 D CB -0.495 40.432 40.800 0.211 0.000 0.926 316 D HN 0.236 nan 8.370 nan 0.000 0.520 317 H N 1.733 120.855 119.070 0.086 0.000 2.803 317 H HA 0.087 4.641 4.556 -0.003 0.000 0.330 317 H C -1.555 173.758 175.328 -0.025 0.000 1.057 317 H CA -1.059 54.894 56.048 -0.157 0.000 1.458 317 H CB 1.787 31.235 29.762 -0.523 0.000 1.470 317 H HN -0.193 nan 8.280 nan 0.000 0.560 318 P HA -0.141 nan 4.420 nan 0.000 0.217 318 P C 0.440 177.823 177.300 0.137 0.000 1.148 318 P CA 1.283 64.389 63.100 0.009 0.000 0.828 318 P CB 0.402 32.035 31.700 -0.112 0.000 0.783 319 E N -2.003 118.388 120.200 0.319 0.000 2.423 319 E HA 0.058 4.406 4.350 -0.002 0.000 0.198 319 E C -0.225 176.330 176.600 -0.075 0.000 1.038 319 E CA -0.711 55.727 56.400 0.063 0.000 1.011 319 E CB -0.714 28.953 29.700 -0.055 0.000 1.118 319 E HN 0.330 nan 8.360 nan 0.000 0.451 320 Y N 3.556 123.790 120.300 -0.109 0.000 2.721 320 Y HA -0.010 4.538 4.550 -0.003 0.000 0.329 320 Y C -1.229 174.453 175.900 -0.363 0.000 1.211 320 Y CA -1.428 56.498 58.100 -0.289 0.000 1.512 320 Y CB 0.857 39.159 38.460 -0.264 0.000 1.249 320 Y HN -0.000 nan 8.280 nan 0.000 0.549 321 P HA -0.093 nan 4.420 nan 0.000 0.231 321 P C 0.299 177.265 177.300 -0.555 0.000 1.168 321 P CA 1.057 63.708 63.100 -0.749 0.000 0.779 321 P CB 0.127 31.387 31.700 -0.734 0.000 0.844 322 F N -1.122 118.294 119.950 -0.890 0.000 2.660 322 F HA 0.201 4.726 4.527 -0.002 0.000 0.302 322 F C 2.126 177.860 175.800 -0.110 0.000 1.103 322 F CA -0.560 57.165 58.000 -0.459 0.000 1.340 322 F CB -1.240 37.504 39.000 -0.426 0.000 1.048 322 F HN 0.006 nan 8.300 nan 0.000 0.551 323 H N -0.479 118.707 119.070 0.192 0.000 2.403 323 H HA 0.034 4.589 4.556 -0.003 0.000 0.298 323 H C 0.414 175.825 175.328 0.138 0.000 1.059 323 H CA 0.707 56.895 56.048 0.234 0.000 1.363 323 H CB -0.037 29.855 29.762 0.216 0.000 1.410 323 H HN 0.096 nan 8.280 nan 0.000 0.528 324 D N 0.789 121.311 120.400 0.203 0.000 2.368 324 D HA -0.049 4.590 4.640 -0.002 0.000 0.240 324 D C 1.507 177.885 176.300 0.129 0.000 1.169 324 D CA 0.006 54.069 54.000 0.105 0.000 0.906 324 D CB 1.151 41.949 40.800 -0.005 0.000 1.187 324 D HN 0.256 nan 8.370 nan 0.000 0.435 325 E N -0.011 120.260 120.200 0.118 0.000 2.085 325 E HA -0.186 4.162 4.350 -0.002 0.000 0.194 325 E C -0.233 176.546 176.600 0.298 0.000 0.994 325 E CA 1.355 57.873 56.400 0.196 0.000 0.801 325 E CB 0.202 30.044 29.700 0.237 0.000 0.743 325 E HN 0.556 nan 8.360 nan 0.000 0.453 326 Y N 0.000 120.310 120.300 0.017 0.000 2.660 326 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 326 Y CA 0.000 58.106 58.100 0.009 0.000 1.940 326 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758