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 3cot_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 0.000 176.289 176.300 -0.019 0.000 2.045 2 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 2 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 3 L N 0.879 122.103 121.223 0.001 0.000 2.346 3 L HA 0.793 5.129 4.340 -0.007 0.000 0.276 3 L C -0.180 176.622 176.870 -0.113 0.000 1.006 3 L CA -0.624 54.212 54.840 -0.007 0.000 0.817 3 L CB 1.713 43.867 42.059 0.159 0.000 1.272 3 L HN 0.476 nan 8.230 nan 0.000 0.421 4 S N 0.803 116.285 115.700 -0.364 0.000 2.632 4 S HA 0.687 5.153 4.470 -0.007 0.000 0.289 4 S C 0.598 174.624 174.600 -0.957 0.000 1.115 4 S CA -0.162 57.761 58.200 -0.461 0.000 0.889 4 S CB 1.870 64.954 63.200 -0.194 0.000 1.116 4 S HN 0.656 nan 8.310 nan 0.000 0.486 5 A N 0.709 123.093 122.820 -0.727 0.000 2.019 5 A HA 0.275 4.590 4.320 -0.007 0.000 0.219 5 A C 2.057 179.627 177.584 -0.023 0.000 1.164 5 A CA 1.646 53.372 52.037 -0.519 0.000 0.644 5 A CB -1.295 17.685 19.000 -0.033 0.000 0.805 5 A HN 1.388 nan 8.150 nan 0.000 0.449 6 A N -1.931 120.851 122.820 -0.064 0.000 2.147 6 A HA 0.415 4.730 4.320 -0.007 0.000 0.211 6 A C 1.116 178.647 177.584 -0.088 0.000 1.160 6 A CA 1.033 53.064 52.037 -0.009 0.000 0.781 6 A CB -0.045 18.951 19.000 -0.007 0.000 0.842 6 A HN 0.589 nan 8.150 nan 0.000 0.475 7 S N 0.610 116.216 115.700 -0.156 0.000 2.673 7 S HA 0.437 4.903 4.470 -0.007 0.000 0.256 7 S C -0.711 173.759 174.600 -0.216 0.000 1.141 7 S CA -0.617 57.461 58.200 -0.204 0.000 1.109 7 S CB 0.134 63.260 63.200 -0.123 0.000 1.101 7 S HN 0.552 nan 8.310 nan 0.000 0.471 8 H N 2.728 121.683 119.070 -0.192 0.000 2.924 8 H HA 0.408 4.960 4.556 -0.007 0.000 0.229 8 H C -0.521 174.775 175.328 -0.054 0.000 1.345 8 H CA -0.679 55.274 56.048 -0.159 0.000 1.044 8 H CB -0.254 29.357 29.762 -0.252 0.000 2.221 8 H HN 0.355 nan 8.280 nan 0.000 0.574 9 R N 1.976 122.402 120.500 -0.124 0.000 2.265 9 R HA 0.467 4.803 4.340 -0.007 0.000 0.319 9 R C 0.313 176.588 176.300 -0.042 0.000 1.006 9 R CA -0.624 55.423 56.100 -0.087 0.000 0.880 9 R CB 1.843 32.078 30.300 -0.109 0.000 1.077 9 R HN 0.412 nan 8.270 nan 0.000 0.454 10 I N 0.466 121.017 120.570 -0.031 0.000 2.525 10 I HA 0.577 4.743 4.170 -0.007 0.000 0.301 10 I C -2.236 173.867 176.117 -0.023 0.000 0.992 10 I CA -3.033 58.254 61.300 -0.021 0.000 1.162 10 I CB 1.726 39.719 38.000 -0.011 0.000 1.332 10 I HN 0.372 nan 8.210 nan 0.000 0.458 11 P HA 0.206 nan 4.420 nan 0.000 0.269 11 P C -1.081 176.225 177.300 0.011 0.000 1.215 11 P CA 0.006 63.106 63.100 0.001 0.000 0.780 11 P CB 1.236 32.936 31.700 0.000 0.000 0.898 12 L N 1.623 122.863 121.223 0.029 0.000 2.342 12 L HA 0.230 4.566 4.340 -0.007 0.000 0.271 12 L C 1.922 178.818 176.870 0.044 0.000 1.008 12 L CA -0.570 54.297 54.840 0.045 0.000 0.818 12 L CB 1.754 43.859 42.059 0.076 0.000 1.296 12 L HN 0.378 nan 8.230 nan 0.000 0.427 13 S N -0.854 114.874 115.700 0.047 0.000 2.465 13 S HA -0.174 4.291 4.470 -0.007 0.000 0.241 13 S C 0.943 175.577 174.600 0.056 0.000 1.000 13 S CA 1.275 59.502 58.200 0.045 0.000 0.964 13 S CB -0.400 62.829 63.200 0.048 0.000 0.763 13 S HN 0.828 nan 8.310 nan 0.000 0.512 14 D N -0.222 120.218 120.400 0.067 0.000 2.340 14 D HA 0.278 4.914 4.640 -0.007 0.000 0.217 14 D C 1.381 177.712 176.300 0.051 0.000 1.081 14 D CA 0.514 54.556 54.000 0.071 0.000 0.842 14 D CB -0.402 40.446 40.800 0.080 0.000 0.934 14 D HN 0.567 nan 8.370 nan 0.000 0.511 15 G N -0.111 108.714 108.800 0.043 0.000 2.213 15 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.236 15 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.236 15 G C 0.370 175.290 174.900 0.035 0.000 0.991 15 G CA -0.080 45.039 45.100 0.032 0.000 0.629 15 G HN 0.407 nan 8.290 nan 0.000 0.517 16 N N 0.444 119.174 118.700 0.051 0.000 2.431 16 N HA 0.679 5.415 4.740 -0.007 0.000 0.289 16 N C 0.353 175.908 175.510 0.075 0.000 1.277 16 N CA 0.653 53.746 53.050 0.072 0.000 0.972 16 N CB 1.322 39.871 38.487 0.104 0.000 1.143 16 N HN 0.796 nan 8.380 nan 0.000 0.578 17 S N -0.921 114.840 115.700 0.101 0.000 2.618 17 S HA 0.677 5.143 4.470 -0.007 0.000 0.277 17 S C -0.824 173.765 174.600 -0.018 0.000 1.138 17 S CA -0.879 57.343 58.200 0.037 0.000 0.844 17 S CB 1.657 64.862 63.200 0.008 0.000 1.127 17 S HN 0.526 nan 8.310 nan 0.000 0.474 18 I N 1.177 121.630 120.570 -0.195 0.000 2.569 18 I HA 0.517 4.683 4.170 -0.007 0.000 0.290 18 I C -2.996 172.911 176.117 -0.350 0.000 1.088 18 I CA -2.762 58.171 61.300 -0.613 0.000 1.047 18 I CB 2.539 40.127 38.000 -0.685 0.000 1.237 18 I HN 0.443 nan 8.210 nan 0.000 0.421 19 P HA 0.151 nan 4.420 nan 0.000 0.267 19 P C 0.736 178.163 177.300 0.210 0.000 1.209 19 P CA 0.256 63.376 63.100 0.033 0.000 0.763 19 P CB 0.714 32.506 31.700 0.154 0.000 0.816 20 I N 3.679 124.425 120.570 0.294 0.000 2.530 20 I HA -0.118 4.048 4.170 -0.007 0.000 0.257 20 I C 0.858 177.083 176.117 0.180 0.000 1.179 20 I CA 1.091 62.513 61.300 0.203 0.000 1.440 20 I CB 0.120 38.224 38.000 0.174 0.000 1.087 20 I HN 0.305 nan 8.210 nan 0.000 0.440 21 I N -0.130 120.579 120.570 0.233 0.000 2.545 21 I HA 0.600 4.766 4.170 -0.007 0.000 0.292 21 I C -0.124 176.089 176.117 0.161 0.000 1.040 21 I CA -0.516 60.850 61.300 0.111 0.000 1.068 21 I CB 1.581 39.558 38.000 -0.039 0.000 1.251 21 I HN -0.068 nan 8.210 nan 0.000 0.424 22 G N 6.013 114.820 108.800 0.012 0.000 2.680 22 G HA2 0.557 4.513 3.960 -0.007 0.000 0.290 22 G HA3 0.557 4.513 3.960 -0.007 0.000 0.290 22 G C -2.124 172.888 174.900 0.187 0.000 1.355 22 G CA -0.756 44.279 45.100 -0.108 0.000 0.903 22 G HN 0.553 nan 8.290 nan 0.000 0.474 23 L N 1.333 122.683 121.223 0.212 0.000 2.272 23 L HA 0.719 5.055 4.340 -0.007 0.000 0.289 23 L C 0.790 177.752 176.870 0.153 0.000 1.032 23 L CA -0.236 54.696 54.840 0.154 0.000 0.810 23 L CB 0.938 42.963 42.059 -0.057 0.000 1.205 23 L HN 0.661 nan 8.230 nan 0.000 0.422 24 G N 1.986 110.884 108.800 0.163 0.000 2.467 24 G HA2 0.411 4.367 3.960 -0.007 0.000 0.257 24 G HA3 0.411 4.367 3.960 -0.007 0.000 0.257 24 G C 0.410 175.445 174.900 0.224 0.000 1.227 24 G CA 0.285 45.503 45.100 0.196 0.000 0.835 24 G HN 0.796 nan 8.290 nan 0.000 0.556 25 T N -1.665 113.072 114.554 0.304 0.000 3.170 25 T HA 0.154 4.500 4.350 -0.007 0.000 0.288 25 T C 0.087 174.893 174.700 0.177 0.000 0.992 25 T CA -0.418 61.894 62.100 0.352 0.000 0.909 25 T CB -0.313 68.813 68.868 0.431 0.000 1.133 25 T HN 0.404 nan 8.240 nan 0.000 0.530 26 Y N 2.444 122.622 120.300 -0.203 0.000 2.425 26 Y HA 0.550 5.096 4.550 -0.007 0.000 0.331 26 Y C -0.039 175.618 175.900 -0.405 0.000 1.157 26 Y CA -0.379 57.340 58.100 -0.635 0.000 1.372 26 Y CB 0.770 38.663 38.460 -0.943 0.000 1.253 26 Y HN 0.233 nan 8.280 nan 0.000 0.536 27 S N 4.914 119.759 115.700 -1.426 0.000 2.563 27 S HA 0.132 4.597 4.470 -0.007 0.000 0.279 27 S C -1.423 172.656 174.600 -0.867 0.000 1.155 27 S CA -0.946 56.675 58.200 -0.964 0.000 0.928 27 S CB 0.609 63.447 63.200 -0.603 0.000 1.107 27 S HN 0.818 nan 8.310 nan 0.000 0.462 28 E N 5.146 125.016 120.200 -0.551 0.000 2.757 28 E HA 0.002 4.348 4.350 -0.007 0.000 0.238 28 E C -1.690 174.815 176.600 -0.158 0.000 1.057 28 E CA -0.924 55.329 56.400 -0.244 0.000 0.952 28 E CB 0.484 30.154 29.700 -0.049 0.000 0.934 28 E HN 0.278 nan 8.360 nan 0.000 0.518 29 P HA -0.263 nan 4.420 nan 0.000 0.213 29 P C 0.860 178.153 177.300 -0.012 0.000 1.176 29 P CA 1.250 64.322 63.100 -0.047 0.000 0.919 29 P CB 0.168 31.863 31.700 -0.009 0.000 0.791 30 K N -0.267 120.136 120.400 0.006 0.000 2.228 30 K HA -0.117 4.199 4.320 -0.007 0.000 0.205 30 K C 1.675 178.282 176.600 0.012 0.000 1.045 30 K CA 2.017 58.313 56.287 0.016 0.000 0.931 30 K CB -0.839 31.678 32.500 0.028 0.000 0.727 30 K HN 0.339 nan 8.250 nan 0.000 0.458 31 S N -1.359 114.343 115.700 0.003 0.000 2.650 31 S HA 0.123 4.589 4.470 -0.007 0.000 0.240 31 S C 0.269 174.872 174.600 0.006 0.000 1.007 31 S CA -0.662 57.541 58.200 0.005 0.000 0.984 31 S CB 0.563 63.767 63.200 0.006 0.000 0.910 31 S HN -0.093 nan 8.310 nan 0.000 0.509 32 T N 5.950 120.508 114.554 0.007 0.000 2.743 32 T HA 0.468 4.814 4.350 -0.007 0.000 0.292 32 T C -2.642 172.079 174.700 0.035 0.000 0.972 32 T CA -1.256 60.866 62.100 0.037 0.000 0.967 32 T CB 1.281 70.183 68.868 0.057 0.000 0.926 32 T HN 0.254 nan 8.240 nan 0.000 0.459 33 P HA 0.114 nan 4.420 nan 0.000 0.266 33 P C -0.376 176.925 177.300 0.001 0.000 1.195 33 P CA -0.523 62.585 63.100 0.014 0.000 0.768 33 P CB 0.680 32.385 31.700 0.008 0.000 0.838 34 K N 1.555 121.955 120.400 0.000 0.000 2.436 34 K HA 0.257 4.572 4.320 -0.007 0.000 0.275 34 K C 1.581 178.161 176.600 -0.035 0.000 0.999 34 K CA 0.690 56.976 56.287 -0.002 0.000 0.980 34 K CB -0.507 32.005 32.500 0.020 0.000 0.919 34 K HN 0.880 nan 8.250 nan 0.000 0.484 35 G N 0.981 109.742 108.800 -0.065 0.000 2.241 35 G HA2 -0.380 3.576 3.960 -0.007 0.000 0.244 35 G HA3 -0.380 3.576 3.960 -0.007 0.000 0.244 35 G C 1.152 175.943 174.900 -0.182 0.000 0.998 35 G CA 0.787 45.825 45.100 -0.102 0.000 0.621 35 G HN 0.651 nan 8.290 nan 0.000 0.519 36 A N -0.216 122.483 122.820 -0.202 0.000 1.940 36 A HA 0.027 4.343 4.320 -0.007 0.000 0.219 36 A C 2.744 179.892 177.584 -0.726 0.000 1.176 36 A CA 2.711 54.552 52.037 -0.326 0.000 0.631 36 A CB -1.173 17.723 19.000 -0.174 0.000 0.814 36 A HN 1.572 nan 8.150 nan 0.000 0.446 37 C N -0.906 117.941 119.300 -0.754 0.000 2.453 37 C HA 0.174 4.630 4.460 -0.007 0.000 0.277 37 C C 3.162 177.857 174.990 -0.492 0.000 1.262 37 C CA 1.140 59.621 59.018 -0.894 0.000 1.718 37 C CB -1.315 26.178 27.740 -0.410 0.000 2.031 37 C HN 0.688 nan 8.230 nan 0.000 0.480 38 A N 0.020 122.645 122.820 -0.325 0.000 1.883 38 A HA -0.161 4.155 4.320 -0.007 0.000 0.217 38 A C 2.303 179.765 177.584 -0.204 0.000 1.186 38 A CA 2.748 54.654 52.037 -0.218 0.000 0.624 38 A CB -1.434 17.471 19.000 -0.158 0.000 0.822 38 A HN 0.638 nan 8.150 nan 0.000 0.444 39 T N 0.133 114.555 114.554 -0.220 0.000 2.788 39 T HA -0.104 4.241 4.350 -0.007 0.000 0.268 39 T C 2.228 176.813 174.700 -0.191 0.000 1.044 39 T CA 1.698 63.692 62.100 -0.175 0.000 1.139 39 T CB -0.304 68.470 68.868 -0.157 0.000 0.867 39 T HN 0.510 nan 8.240 nan 0.000 0.454 40 S N 0.875 116.402 115.700 -0.288 0.000 2.368 40 S HA -0.050 4.415 4.470 -0.007 0.000 0.224 40 S C 2.329 176.809 174.600 -0.200 0.000 1.029 40 S CA 0.644 58.695 58.200 -0.248 0.000 0.988 40 S CB -0.442 62.540 63.200 -0.363 0.000 0.838 40 S HN 0.276 nan 8.310 nan 0.000 0.462 41 V N 2.051 121.849 119.914 -0.193 0.000 2.343 41 V HA -0.179 3.937 4.120 -0.007 0.000 0.247 41 V C 2.287 178.311 176.094 -0.116 0.000 1.051 41 V CA 1.621 63.841 62.300 -0.133 0.000 1.036 41 V CB -0.524 31.243 31.823 -0.094 0.000 0.654 41 V HN 0.416 nan 8.190 nan 0.000 0.451 42 K N -0.363 119.972 120.400 -0.109 0.000 2.097 42 K HA -0.116 4.200 4.320 -0.007 0.000 0.206 42 K C 2.056 178.609 176.600 -0.079 0.000 1.049 42 K CA 1.277 57.517 56.287 -0.079 0.000 0.933 42 K CB -0.333 32.123 32.500 -0.072 0.000 0.717 42 K HN 0.322 nan 8.250 nan 0.000 0.442 43 V N 1.241 121.096 119.914 -0.099 0.000 2.427 43 V HA -0.242 3.874 4.120 -0.007 0.000 0.248 43 V C 2.294 178.320 176.094 -0.115 0.000 1.051 43 V CA 1.996 64.244 62.300 -0.087 0.000 1.048 43 V CB -0.567 31.206 31.823 -0.083 0.000 0.666 43 V HN 0.352 nan 8.190 nan 0.000 0.456 44 A N -0.066 122.626 122.820 -0.213 0.000 1.902 44 A HA -0.152 4.164 4.320 -0.007 0.000 0.217 44 A C 2.172 179.690 177.584 -0.109 0.000 1.181 44 A CA 1.780 53.581 52.037 -0.394 0.000 0.623 44 A CB -0.500 18.032 19.000 -0.779 0.000 0.818 44 A HN 0.501 nan 8.150 nan 0.000 0.443 45 I N -0.109 120.426 120.570 -0.059 0.000 2.226 45 I HA -0.222 3.944 4.170 -0.007 0.000 0.245 45 I C 1.688 177.804 176.117 -0.002 0.000 1.100 45 I CA 1.403 62.711 61.300 0.012 0.000 1.374 45 I CB -0.436 37.572 38.000 0.013 0.000 1.057 45 I HN 0.245 nan 8.210 nan 0.000 0.413 46 D N 0.355 120.742 120.400 -0.020 0.000 2.178 46 D HA -0.123 4.513 4.640 -0.007 0.000 0.202 46 D C 2.166 178.456 176.300 -0.016 0.000 0.974 46 D CA 1.366 55.359 54.000 -0.011 0.000 0.841 46 D CB -0.291 40.503 40.800 -0.011 0.000 0.953 46 D HN 0.261 nan 8.370 nan 0.000 0.478 47 T N -1.044 113.485 114.554 -0.041 0.000 2.962 47 T HA 0.141 4.487 4.350 -0.007 0.000 0.270 47 T C 1.576 176.093 174.700 -0.305 0.000 1.088 47 T CA 1.341 63.394 62.100 -0.079 0.000 1.127 47 T CB 0.242 69.098 68.868 -0.020 0.000 0.883 47 T HN 0.373 nan 8.240 nan 0.000 0.493 48 G N -0.533 108.086 108.800 -0.302 0.000 2.318 48 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.172 48 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.172 48 G C -0.129 174.622 174.900 -0.249 0.000 1.002 48 G CA -0.802 44.099 45.100 -0.332 0.000 0.697 48 G HN 0.416 nan 8.290 nan 0.000 0.483 49 Y N 1.146 121.183 120.300 -0.439 0.000 2.597 49 Y HA 0.524 5.070 4.550 -0.007 0.000 0.336 49 Y C 1.674 177.639 175.900 0.108 0.000 1.216 49 Y CA 0.212 58.290 58.100 -0.036 0.000 1.463 49 Y CB 0.646 39.095 38.460 -0.017 0.000 1.303 49 Y HN -0.009 nan 8.280 nan 0.000 0.576 50 R N 1.319 122.051 120.500 0.386 0.000 2.566 50 R HA 0.090 4.426 4.340 -0.007 0.000 0.388 50 R C -0.889 175.650 176.300 0.397 0.000 0.989 50 R CA -0.138 56.142 56.100 0.299 0.000 1.164 50 R CB 0.019 30.432 30.300 0.188 0.000 1.459 50 R HN 0.818 nan 8.270 nan 0.000 0.553 51 H N -0.267 119.003 119.070 0.334 0.000 2.840 51 H HA 0.480 5.032 4.556 -0.007 0.000 0.340 51 H C -1.248 174.301 175.328 0.369 0.000 1.004 51 H CA -0.769 55.493 56.048 0.355 0.000 1.288 51 H CB 1.219 31.112 29.762 0.219 0.000 1.607 51 H HN -0.155 nan 8.280 nan 0.000 0.522 52 I N 4.220 125.213 120.570 0.704 0.000 2.465 52 I HA 0.145 4.310 4.170 -0.007 0.000 0.291 52 I C -0.543 175.878 176.117 0.507 0.000 1.014 52 I CA -0.364 61.224 61.300 0.479 0.000 1.093 52 I CB 1.917 40.173 38.000 0.427 0.000 1.267 52 I HN 0.624 nan 8.210 nan 0.000 0.431 53 D N 3.968 124.560 120.400 0.320 0.000 2.256 53 D HA 0.750 5.386 4.640 -0.007 0.000 0.240 53 D C -0.133 176.350 176.300 0.306 0.000 1.062 53 D CA -0.160 53.994 54.000 0.258 0.000 0.832 53 D CB 1.167 42.112 40.800 0.241 0.000 1.135 53 D HN 0.732 nan 8.370 nan 0.000 0.484 54 G N 1.297 110.203 108.800 0.177 0.000 2.788 54 G HA2 0.807 4.763 3.960 -0.007 0.000 0.293 54 G HA3 0.807 4.763 3.960 -0.007 0.000 0.293 54 G C -1.649 173.131 174.900 -0.199 0.000 1.392 54 G CA -0.475 44.752 45.100 0.212 0.000 0.810 54 G HN 0.737 nan 8.290 nan 0.000 0.508 55 A N -1.658 120.862 122.820 -0.501 0.000 2.594 55 A HA 0.577 4.892 4.320 -0.007 0.000 0.296 55 A C -0.117 177.341 177.584 -0.211 0.000 1.061 55 A CA -0.371 51.364 52.037 -0.503 0.000 0.689 55 A CB 0.728 19.091 19.000 -1.062 0.000 1.280 55 A HN 1.384 nan 8.150 nan 0.000 0.406 56 Y N 2.339 122.594 120.300 -0.075 0.000 2.165 56 Y HA -0.198 4.348 4.550 -0.007 0.000 0.286 56 Y C 1.950 177.850 175.900 -0.000 0.000 1.155 56 Y CA 2.724 60.831 58.100 0.011 0.000 1.164 56 Y CB -0.117 38.377 38.460 0.057 0.000 0.978 56 Y HN 0.655 nan 8.280 nan 0.000 0.513 57 I N -2.775 117.779 120.570 -0.027 0.000 3.083 57 I HA -0.209 3.957 4.170 -0.007 0.000 0.273 57 I C 0.993 177.166 176.117 0.094 0.000 1.297 57 I CA 0.921 62.161 61.300 -0.100 0.000 1.452 57 I CB -0.766 37.052 38.000 -0.303 0.000 1.078 57 I HN 0.074 nan 8.210 nan 0.000 0.484 58 Y N 1.968 122.245 120.300 -0.038 0.000 2.561 58 Y HA 0.037 4.584 4.550 -0.006 0.000 0.291 58 Y C 1.373 177.249 175.900 -0.039 0.000 1.141 58 Y CA -0.346 57.790 58.100 0.061 0.000 1.303 58 Y CB -0.397 38.141 38.460 0.128 0.000 1.015 58 Y HN 0.401 nan 8.280 nan 0.000 0.547 59 Q N -0.702 119.106 119.800 0.013 0.000 2.324 59 Q HA -0.246 4.090 4.340 -0.007 0.000 0.200 59 Q C 0.114 176.119 176.000 0.009 0.000 0.645 59 Q CA 1.390 57.157 55.803 -0.060 0.000 1.377 59 Q CB -2.419 26.310 28.738 -0.015 0.000 1.486 59 Q HN 0.714 nan 8.270 nan 0.000 0.796 60 N N -0.840 117.856 118.700 -0.007 0.000 2.194 60 N HA 0.125 4.861 4.740 -0.007 0.000 0.231 60 N C 0.964 176.324 175.510 -0.251 0.000 1.247 60 N CA 0.441 53.381 53.050 -0.183 0.000 0.884 60 N CB 0.147 38.585 38.487 -0.082 0.000 1.146 60 N HN 0.274 nan 8.380 nan 0.000 0.516 61 E N 0.877 121.029 120.200 -0.080 0.000 2.171 61 E HA -0.301 4.045 4.350 -0.007 0.000 0.197 61 E C 1.292 177.828 176.600 -0.106 0.000 0.997 61 E CA 1.650 58.031 56.400 -0.033 0.000 0.810 61 E CB -0.166 29.582 29.700 0.080 0.000 0.738 61 E HN 0.783 nan 8.360 nan 0.000 0.467 62 H N -0.997 118.052 119.070 -0.035 0.000 2.423 62 H HA 0.060 4.613 4.556 -0.006 0.000 0.297 62 H C 1.703 176.993 175.328 -0.064 0.000 1.075 62 H CA 1.270 57.289 56.048 -0.047 0.000 1.342 62 H CB -0.185 29.559 29.762 -0.030 0.000 1.395 62 H HN 0.209 nan 8.280 nan 0.000 0.530 63 E N 0.663 120.477 120.200 -0.644 0.000 2.152 63 E HA -0.081 4.264 4.350 -0.007 0.000 0.192 63 E C 2.206 178.676 176.600 -0.217 0.000 0.983 63 E CA 0.986 57.163 56.400 -0.372 0.000 0.818 63 E CB 0.167 29.614 29.700 -0.423 0.000 0.758 63 E HN 0.376 nan 8.360 nan 0.000 0.467 64 V N 0.741 120.534 119.914 -0.202 0.000 2.295 64 V HA -0.197 3.918 4.120 -0.007 0.000 0.246 64 V C 2.375 178.360 176.094 -0.182 0.000 1.049 64 V CA 1.999 64.206 62.300 -0.155 0.000 1.024 64 V CB -0.990 30.746 31.823 -0.145 0.000 0.648 64 V HN 0.385 nan 8.190 nan 0.000 0.447 65 G N -0.478 108.200 108.800 -0.203 0.000 2.446 65 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.217 65 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.217 65 G C 1.442 176.276 174.900 -0.111 0.000 1.168 65 G CA 1.051 46.046 45.100 -0.175 0.000 0.771 65 G HN 0.571 nan 8.290 nan 0.000 0.551 66 E N 0.501 120.652 120.200 -0.082 0.000 2.038 66 E HA -0.101 4.245 4.350 -0.007 0.000 0.195 66 E C 2.957 179.517 176.600 -0.067 0.000 1.000 66 E CA 1.024 57.389 56.400 -0.057 0.000 0.803 66 E CB -0.254 29.423 29.700 -0.038 0.000 0.750 66 E HN 0.405 nan 8.360 nan 0.000 0.448 67 A N 1.311 124.081 122.820 -0.084 0.000 1.877 67 A HA -0.196 4.120 4.320 -0.007 0.000 0.216 67 A C 2.172 179.719 177.584 -0.061 0.000 1.186 67 A CA 1.215 53.206 52.037 -0.077 0.000 0.620 67 A CB -0.526 18.418 19.000 -0.094 0.000 0.822 67 A HN 0.126 nan 8.150 nan 0.000 0.443 68 I N -0.225 120.303 120.570 -0.069 0.000 2.127 68 I HA -0.237 3.928 4.170 -0.007 0.000 0.241 68 I C 2.611 178.699 176.117 -0.050 0.000 1.075 68 I CA 1.678 62.946 61.300 -0.054 0.000 1.334 68 I CB -1.389 36.562 38.000 -0.083 0.000 1.040 68 I HN 0.370 nan 8.210 nan 0.000 0.405 69 R N 0.343 120.806 120.500 -0.062 0.000 2.081 69 R HA -0.213 4.123 4.340 -0.007 0.000 0.235 69 R C 2.210 178.489 176.300 -0.036 0.000 1.131 69 R CA 1.561 57.631 56.100 -0.050 0.000 0.960 69 R CB -0.327 29.941 30.300 -0.054 0.000 0.856 69 R HN 0.481 nan 8.270 nan 0.000 0.436 70 E N 0.901 121.079 120.200 -0.037 0.000 2.051 70 E HA -0.186 4.159 4.350 -0.007 0.000 0.192 70 E C 1.595 178.182 176.600 -0.023 0.000 0.991 70 E CA 1.092 57.475 56.400 -0.030 0.000 0.799 70 E CB 0.234 29.914 29.700 -0.034 0.000 0.748 70 E HN 0.038 nan 8.360 nan 0.000 0.449 71 K N 0.418 120.804 120.400 -0.023 0.000 2.147 71 K HA -0.116 4.200 4.320 -0.007 0.000 0.205 71 K C 2.152 178.748 176.600 -0.006 0.000 1.049 71 K CA 0.963 57.242 56.287 -0.013 0.000 0.936 71 K CB -0.239 32.256 32.500 -0.009 0.000 0.722 71 K HN 0.368 nan 8.250 nan 0.000 0.446 72 I N 0.688 121.252 120.570 -0.010 0.000 2.353 72 I HA -0.203 3.963 4.170 -0.007 0.000 0.248 72 I C 2.420 178.534 176.117 -0.006 0.000 1.119 72 I CA 0.793 62.090 61.300 -0.005 0.000 1.417 72 I CB -0.382 37.611 38.000 -0.012 0.000 1.078 72 I HN 0.013 nan 8.210 nan 0.000 0.421 73 A N 1.610 124.423 122.820 -0.011 0.000 1.883 73 A HA -0.243 4.072 4.320 -0.007 0.000 0.217 73 A C 2.123 179.703 177.584 -0.006 0.000 1.186 73 A CA 2.018 54.048 52.037 -0.010 0.000 0.624 73 A CB -0.763 18.229 19.000 -0.014 0.000 0.822 73 A HN 0.653 nan 8.150 nan 0.000 0.444 74 E N -1.180 119.016 120.200 -0.006 0.000 2.511 74 E HA 0.291 4.636 4.350 -0.007 0.000 0.196 74 E C 1.070 177.671 176.600 0.000 0.000 1.066 74 E CA 0.537 56.935 56.400 -0.004 0.000 0.871 74 E CB -0.527 29.170 29.700 -0.005 0.000 0.863 74 E HN 0.849 nan 8.360 nan 0.000 0.520 75 G N 2.121 110.922 108.800 0.002 0.000 2.184 75 G HA2 -0.438 3.518 3.960 -0.007 0.000 0.264 75 G HA3 -0.438 3.518 3.960 -0.007 0.000 0.264 75 G C 0.988 175.894 174.900 0.009 0.000 0.975 75 G CA 0.694 45.798 45.100 0.006 0.000 0.642 75 G HN 0.355 nan 8.290 nan 0.000 0.536 76 K N 0.413 120.818 120.400 0.008 0.000 2.113 76 K HA 0.133 4.449 4.320 -0.007 0.000 0.208 76 K C 1.211 177.823 176.600 0.019 0.000 1.047 76 K CA 2.228 58.522 56.287 0.012 0.000 0.928 76 K CB -0.115 32.391 32.500 0.009 0.000 0.716 76 K HN 1.417 nan 8.250 nan 0.000 0.446 77 V N -2.403 117.523 119.914 0.020 0.000 3.087 77 V HA 0.543 4.659 4.120 -0.007 0.000 0.306 77 V C -0.964 175.146 176.094 0.026 0.000 1.187 77 V CA -1.343 60.974 62.300 0.028 0.000 0.999 77 V CB 1.908 33.755 31.823 0.039 0.000 1.049 77 V HN 0.047 nan 8.190 nan 0.000 0.431 78 R N 0.889 121.409 120.500 0.032 0.000 2.532 78 R HA 0.552 4.888 4.340 -0.007 0.000 0.272 78 R C 1.061 177.386 176.300 0.041 0.000 1.032 78 R CA -0.816 55.304 56.100 0.032 0.000 1.089 78 R CB 0.958 31.279 30.300 0.034 0.000 1.098 78 R HN 0.853 nan 8.270 nan 0.000 0.526 79 R N 1.683 122.207 120.500 0.038 0.000 2.103 79 R HA -0.199 4.137 4.340 -0.007 0.000 0.242 79 R C 0.956 177.305 176.300 0.082 0.000 1.142 79 R CA 2.061 58.185 56.100 0.040 0.000 0.960 79 R CB -0.212 30.113 30.300 0.042 0.000 0.858 79 R HN 0.672 nan 8.270 nan 0.000 0.439 80 E N 0.289 120.548 120.200 0.099 0.000 2.409 80 E HA -0.104 4.241 4.350 -0.007 0.000 0.198 80 E C 0.967 177.631 176.600 0.106 0.000 1.024 80 E CA 1.242 57.711 56.400 0.115 0.000 0.861 80 E CB -0.047 29.704 29.700 0.085 0.000 0.788 80 E HN 0.463 nan 8.360 nan 0.000 0.521 81 D N -0.042 120.411 120.400 0.089 0.000 2.333 81 D HA 0.065 4.701 4.640 -0.007 0.000 0.208 81 D C 0.429 176.805 176.300 0.127 0.000 0.984 81 D CA 0.327 54.380 54.000 0.089 0.000 0.873 81 D CB 0.534 41.373 40.800 0.065 0.000 0.935 81 D HN 0.223 nan 8.370 nan 0.000 0.521 82 I N 0.688 121.339 120.570 0.135 0.000 2.392 82 I HA 0.212 4.378 4.170 -0.007 0.000 0.295 82 I C -0.725 175.535 176.117 0.239 0.000 0.985 82 I CA -0.850 60.558 61.300 0.180 0.000 1.221 82 I CB 1.501 39.574 38.000 0.122 0.000 1.366 82 I HN -0.265 nan 8.210 nan 0.000 0.467 83 F N 7.715 127.746 119.950 0.134 0.000 2.427 83 F HA 0.401 4.925 4.527 -0.005 0.000 0.348 83 F C -1.174 174.730 175.800 0.173 0.000 1.125 83 F CA -0.645 57.411 58.000 0.093 0.000 0.989 83 F CB 0.827 39.814 39.000 -0.022 0.000 1.165 83 F HN 0.286 nan 8.300 nan 0.000 0.442 84 Y N 6.601 126.839 120.300 -0.103 0.000 2.364 84 Y HA 0.534 5.080 4.550 -0.006 0.000 0.340 84 Y C -1.076 174.781 175.900 -0.072 0.000 0.975 84 Y CA -1.455 56.663 58.100 0.030 0.000 1.089 84 Y CB 1.150 39.597 38.460 -0.021 0.000 1.192 84 Y HN 0.785 nan 8.280 nan 0.000 0.454 85 C N 5.974 124.849 119.300 -0.708 0.000 2.329 85 C HA 0.951 5.407 4.460 -0.007 0.000 0.329 85 C C 0.393 174.877 174.990 -0.843 0.000 1.275 85 C CA 0.172 58.897 59.018 -0.487 0.000 1.726 85 C CB -0.683 27.068 27.740 0.017 0.000 2.291 85 C HN 1.097 nan 8.230 nan 0.000 0.514 86 G N 4.222 112.832 108.800 -0.317 0.000 2.568 86 G HA2 0.734 4.690 3.960 -0.007 0.000 0.313 86 G HA3 0.734 4.690 3.960 -0.007 0.000 0.313 86 G C -1.732 173.185 174.900 0.027 0.000 1.227 86 G CA -0.573 44.531 45.100 0.008 0.000 0.979 86 G HN 0.821 nan 8.290 nan 0.000 0.486 87 K N -0.127 120.264 120.400 -0.015 0.000 2.468 87 K HA 0.385 4.700 4.320 -0.007 0.000 0.252 87 K C -1.641 174.826 176.600 -0.222 0.000 0.932 87 K CA -0.881 55.259 56.287 -0.244 0.000 0.794 87 K CB 2.962 35.408 32.500 -0.090 0.000 1.241 87 K HN 0.303 nan 8.250 nan 0.000 0.428 88 L N 3.563 124.524 121.223 -0.436 0.000 2.268 88 L HA 0.274 4.610 4.340 -0.007 0.000 0.289 88 L C -0.326 176.632 176.870 0.147 0.000 1.064 88 L CA -0.181 54.585 54.840 -0.124 0.000 0.824 88 L CB 0.254 42.168 42.059 -0.242 0.000 1.202 88 L HN 0.654 nan 8.230 nan 0.000 0.433 89 W N 5.050 126.347 121.300 -0.005 0.000 2.112 89 W HA 0.182 4.837 4.660 -0.008 0.000 0.349 89 W C 1.015 177.434 176.519 -0.168 0.000 1.289 89 W CA -0.241 57.072 57.345 -0.054 0.000 1.256 89 W CB 1.198 30.639 29.460 -0.032 0.000 1.148 89 W HN 0.803 nan 8.180 nan 0.000 0.590 90 A N 1.688 123.473 122.820 -1.724 0.000 2.042 90 A HA -0.287 4.029 4.320 -0.007 0.000 0.222 90 A C 1.839 178.677 177.584 -1.243 0.000 1.167 90 A CA 2.614 53.422 52.037 -2.048 0.000 0.649 90 A CB -1.302 15.930 19.000 -2.948 0.000 0.809 90 A HN 0.731 nan 8.150 nan 0.000 0.457 91 T N -3.295 110.824 114.554 -0.724 0.000 3.118 91 T HA 0.040 4.386 4.350 -0.007 0.000 0.260 91 T C 0.578 175.216 174.700 -0.103 0.000 1.139 91 T CA 1.097 63.089 62.100 -0.180 0.000 1.085 91 T CB -0.425 68.518 68.868 0.125 0.000 0.934 91 T HN 0.487 nan 8.240 nan 0.000 0.518 92 N N 0.303 118.950 118.700 -0.087 0.000 2.401 92 N HA 0.265 5.001 4.740 -0.007 0.000 0.264 92 N C 0.546 176.137 175.510 0.136 0.000 1.238 92 N CA -0.352 52.721 53.050 0.039 0.000 0.889 92 N CB 0.040 38.583 38.487 0.093 0.000 1.196 92 N HN 0.537 nan 8.380 nan 0.000 0.511 93 H N -0.869 118.141 119.070 -0.101 0.000 2.548 93 H HA 0.120 4.672 4.556 -0.008 0.000 0.268 93 H C 0.135 175.443 175.328 -0.032 0.000 0.975 93 H CA -0.138 55.870 56.048 -0.067 0.000 1.195 93 H CB 0.676 30.387 29.762 -0.086 0.000 1.397 93 H HN 0.017 nan 8.280 nan 0.000 0.572 94 V N 3.051 122.997 119.914 0.055 0.000 2.540 94 V HA -0.082 4.034 4.120 -0.007 0.000 0.297 94 V C -1.242 174.872 176.094 0.034 0.000 1.024 94 V CA -0.661 61.653 62.300 0.022 0.000 1.105 94 V CB 1.169 32.966 31.823 -0.043 0.000 0.938 94 V HN 0.157 nan 8.190 nan 0.000 0.482 95 P HA -0.217 nan 4.420 nan 0.000 0.218 95 P C 1.440 178.750 177.300 0.016 0.000 1.165 95 P CA 1.365 64.482 63.100 0.028 0.000 0.922 95 P CB 0.201 31.921 31.700 0.033 0.000 0.794 96 E N -1.422 118.787 120.200 0.015 0.000 2.233 96 E HA -0.182 4.164 4.350 -0.007 0.000 0.199 96 E C 1.922 178.524 176.600 0.003 0.000 1.004 96 E CA 1.404 57.808 56.400 0.007 0.000 0.819 96 E CB -0.914 28.791 29.700 0.008 0.000 0.738 96 E HN 0.365 nan 8.360 nan 0.000 0.478 97 M N -0.701 118.903 119.600 0.007 0.000 2.514 97 M HA -0.017 4.459 4.480 -0.007 0.000 0.258 97 M C 1.814 178.126 176.300 0.020 0.000 1.119 97 M CA 0.215 55.519 55.300 0.008 0.000 1.111 97 M CB 0.298 32.902 32.600 0.006 0.000 1.390 97 M HN -0.015 nan 8.290 nan 0.000 0.475 98 V N 0.873 120.804 119.914 0.028 0.000 2.231 98 V HA -0.333 3.783 4.120 -0.007 0.000 0.248 98 V C 2.407 178.520 176.094 0.032 0.000 1.054 98 V CA 2.358 64.688 62.300 0.049 0.000 1.015 98 V CB -0.784 31.056 31.823 0.028 0.000 0.638 98 V HN 0.501 nan 8.190 nan 0.000 0.444 99 R N 0.502 120.996 120.500 -0.008 0.000 2.081 99 R HA -0.148 4.188 4.340 -0.007 0.000 0.235 99 R C -0.067 176.201 176.300 -0.053 0.000 1.131 99 R CA 1.975 58.049 56.100 -0.043 0.000 0.960 99 R CB -1.329 28.943 30.300 -0.045 0.000 0.856 99 R HN 0.433 nan 8.270 nan 0.000 0.436 100 P HA -0.061 nan 4.420 nan 0.000 0.217 100 P C 0.769 178.032 177.300 -0.063 0.000 1.150 100 P CA 1.560 64.631 63.100 -0.047 0.000 0.832 100 P CB 0.021 31.701 31.700 -0.033 0.000 0.787 101 T N -0.191 114.340 114.554 -0.038 0.000 2.821 101 T HA -0.127 4.219 4.350 -0.007 0.000 0.267 101 T C 1.623 176.285 174.700 -0.063 0.000 1.046 101 T CA 0.929 63.006 62.100 -0.039 0.000 1.139 101 T CB -0.810 68.091 68.868 0.056 0.000 0.871 101 T HN 0.012 nan 8.240 nan 0.000 0.454 102 L N 1.416 122.575 121.223 -0.107 0.000 2.109 102 L HA 0.058 4.394 4.340 -0.007 0.000 0.207 102 L C 2.182 178.921 176.870 -0.219 0.000 1.086 102 L CA 1.704 56.353 54.840 -0.319 0.000 0.760 102 L CB -0.628 41.121 42.059 -0.518 0.000 0.910 102 L HN 0.225 nan 8.230 nan 0.000 0.437 103 E N -0.635 119.477 120.200 -0.148 0.000 2.150 103 E HA -0.251 4.095 4.350 -0.007 0.000 0.193 103 E C 2.222 178.764 176.600 -0.096 0.000 0.985 103 E CA 0.973 57.308 56.400 -0.110 0.000 0.814 103 E CB -0.186 29.465 29.700 -0.082 0.000 0.752 103 E HN 0.455 nan 8.360 nan 0.000 0.466 104 R N 0.619 121.051 120.500 -0.113 0.000 2.081 104 R HA -0.124 4.212 4.340 -0.007 0.000 0.235 104 R C 2.115 178.362 176.300 -0.089 0.000 1.131 104 R CA 1.747 57.773 56.100 -0.124 0.000 0.960 104 R CB -0.239 29.924 30.300 -0.228 0.000 0.856 104 R HN 0.029 nan 8.270 nan 0.000 0.436 105 T N 1.362 115.864 114.554 -0.087 0.000 2.821 105 T HA -0.041 4.305 4.350 -0.007 0.000 0.267 105 T C 1.714 176.405 174.700 -0.014 0.000 1.046 105 T CA 1.126 63.236 62.100 0.016 0.000 1.139 105 T CB -0.039 68.866 68.868 0.062 0.000 0.871 105 T HN 0.187 nan 8.240 nan 0.000 0.454 106 L N 0.266 121.448 121.223 -0.068 0.000 2.141 106 L HA -0.041 4.295 4.340 -0.007 0.000 0.209 106 L C 2.847 179.684 176.870 -0.055 0.000 1.094 106 L CA 1.220 56.014 54.840 -0.077 0.000 0.763 106 L CB -0.407 41.599 42.059 -0.089 0.000 0.908 106 L HN 0.163 nan 8.230 nan 0.000 0.437 107 R N -0.668 119.809 120.500 -0.038 0.000 2.073 107 R HA -0.087 4.249 4.340 -0.007 0.000 0.229 107 R C 2.264 178.564 176.300 0.000 0.000 1.120 107 R CA 0.991 57.078 56.100 -0.022 0.000 0.967 107 R CB -0.378 29.910 30.300 -0.019 0.000 0.862 107 R HN 0.176 nan 8.270 nan 0.000 0.436 108 V N 1.641 121.576 119.914 0.034 0.000 2.343 108 V HA -0.219 3.897 4.120 -0.007 0.000 0.247 108 V C 2.245 178.358 176.094 0.032 0.000 1.051 108 V CA 1.649 63.998 62.300 0.082 0.000 1.036 108 V CB -0.331 31.607 31.823 0.191 0.000 0.654 108 V HN 0.279 nan 8.190 nan 0.000 0.451 109 L N -1.163 120.042 121.223 -0.031 0.000 2.240 109 L HA -0.024 4.312 4.340 -0.007 0.000 0.211 109 L C 1.253 178.066 176.870 -0.095 0.000 1.106 109 L CA 0.686 55.460 54.840 -0.110 0.000 0.793 109 L CB -0.380 41.555 42.059 -0.206 0.000 0.927 109 L HN 0.410 nan 8.230 nan 0.000 0.446 110 Q N 0.077 119.836 119.800 -0.068 0.000 2.493 110 Q HA -0.170 4.165 4.340 -0.007 0.000 0.278 110 Q C -0.701 175.249 176.000 -0.083 0.000 1.216 110 Q CA 0.359 56.126 55.803 -0.060 0.000 0.875 110 Q CB -1.631 27.080 28.738 -0.046 0.000 1.262 110 Q HN 0.433 nan 8.270 nan 0.000 0.468 111 L N -1.037 120.120 121.223 -0.110 0.000 2.301 111 L HA 0.392 4.728 4.340 -0.007 0.000 0.264 111 L C 0.925 177.725 176.870 -0.116 0.000 1.016 111 L CA -0.949 53.804 54.840 -0.146 0.000 0.821 111 L CB 1.165 43.081 42.059 -0.240 0.000 1.346 111 L HN -0.046 nan 8.230 nan 0.000 0.429 112 D N -0.333 120.009 120.400 -0.097 0.000 2.333 112 D HA 0.047 4.682 4.640 -0.007 0.000 0.208 112 D C -0.715 175.647 176.300 0.104 0.000 0.984 112 D CA 1.143 55.158 54.000 0.025 0.000 0.873 112 D CB 0.476 41.354 40.800 0.130 0.000 0.935 112 D HN 0.406 nan 8.370 nan 0.000 0.521 113 Y N -1.846 118.412 120.300 -0.071 0.000 2.702 113 Y HA 0.420 4.965 4.550 -0.009 0.000 0.336 113 Y C -1.190 174.666 175.900 -0.073 0.000 1.203 113 Y CA -1.733 56.313 58.100 -0.090 0.000 1.072 113 Y CB 0.706 39.111 38.460 -0.091 0.000 1.327 113 Y HN -0.246 nan 8.280 nan 0.000 0.456 114 V N -1.002 118.914 119.914 0.003 0.000 2.630 114 V HA 0.469 4.584 4.120 -0.007 0.000 0.305 114 V C 0.077 176.189 176.094 0.030 0.000 1.046 114 V CA -0.463 61.824 62.300 -0.023 0.000 0.934 114 V CB 1.939 33.783 31.823 0.035 0.000 1.003 114 V HN 0.999 nan 8.190 nan 0.000 0.451 115 D N 1.457 121.761 120.400 -0.159 0.000 2.144 115 D HA 0.039 4.675 4.640 -0.007 0.000 0.200 115 D C 0.168 176.213 176.300 -0.425 0.000 0.978 115 D CA 1.613 55.385 54.000 -0.379 0.000 0.833 115 D CB 0.531 40.727 40.800 -1.008 0.000 0.961 115 D HN 0.444 nan 8.370 nan 0.000 0.470 116 L N -0.249 120.754 121.223 -0.366 0.000 2.493 116 L HA 0.343 4.679 4.340 -0.007 0.000 0.265 116 L C -2.018 174.867 176.870 0.025 0.000 0.954 116 L CA -0.903 53.859 54.840 -0.130 0.000 0.844 116 L CB 2.205 44.240 42.059 -0.039 0.000 1.302 116 L HN -0.223 nan 8.230 nan 0.000 0.405 117 Y N 5.803 126.047 120.300 -0.094 0.000 2.361 117 Y HA 0.762 5.309 4.550 -0.004 0.000 0.337 117 Y C -0.684 175.188 175.900 -0.045 0.000 0.965 117 Y CA -1.210 56.845 58.100 -0.075 0.000 1.091 117 Y CB 1.498 39.909 38.460 -0.083 0.000 1.182 117 Y HN 0.620 nan 8.280 nan 0.000 0.450 118 I N 3.576 123.968 120.570 -0.296 0.000 2.785 118 I HA 0.585 4.751 4.170 -0.007 0.000 0.302 118 I C -1.052 174.886 176.117 -0.297 0.000 1.069 118 I CA -1.222 59.955 61.300 -0.205 0.000 1.045 118 I CB 2.525 40.487 38.000 -0.063 0.000 1.236 118 I HN 0.471 nan 8.210 nan 0.000 0.429 119 I N 3.363 123.830 120.570 -0.172 0.000 2.421 119 I HA 0.050 4.215 4.170 -0.007 0.000 0.291 119 I C 1.333 177.460 176.117 0.017 0.000 1.089 119 I CA 0.306 61.536 61.300 -0.117 0.000 1.354 119 I CB 0.786 38.742 38.000 -0.074 0.000 1.413 119 I HN 0.849 nan 8.210 nan 0.000 0.513 120 E N 5.143 125.383 120.200 0.066 0.000 2.097 120 E HA -0.174 4.171 4.350 -0.007 0.000 0.196 120 E C 0.192 176.908 176.600 0.193 0.000 1.000 120 E CA 1.189 57.692 56.400 0.171 0.000 0.804 120 E CB 0.371 30.280 29.700 0.349 0.000 0.740 120 E HN 0.584 nan 8.360 nan 0.000 0.454 121 V N -4.707 115.267 119.914 0.100 0.000 3.147 121 V HA 0.325 4.441 4.120 -0.007 0.000 0.306 121 V C -2.419 173.676 176.094 0.002 0.000 1.209 121 V CA -1.461 60.827 62.300 -0.019 0.000 1.023 121 V CB 1.888 33.499 31.823 -0.352 0.000 1.059 121 V HN -0.136 nan 8.190 nan 0.000 0.435 122 P HA 0.111 nan 4.420 nan 0.000 0.241 122 P C 0.356 177.431 177.300 -0.376 0.000 1.191 122 P CA 0.494 63.299 63.100 -0.492 0.000 0.771 122 P CB 0.245 31.264 31.700 -1.135 0.000 0.929 123 M N 0.389 119.645 119.600 -0.574 0.000 2.188 123 M HA 0.482 4.958 4.480 -0.007 0.000 0.357 123 M C 0.230 176.036 176.300 -0.825 0.000 1.204 123 M CA -0.705 54.042 55.300 -0.922 0.000 1.095 123 M CB 1.690 33.382 32.600 -1.514 0.000 1.604 123 M HN -0.177 nan 8.290 nan 0.000 0.464 124 A N 4.626 127.258 122.820 -0.314 0.000 2.274 124 A HA 0.751 5.067 4.320 -0.007 0.000 0.309 124 A C -0.881 176.803 177.584 0.168 0.000 1.226 124 A CA -0.503 51.394 52.037 -0.232 0.000 0.853 124 A CB 0.333 19.405 19.000 0.119 0.000 1.146 124 A HN 0.859 nan 8.150 nan 0.000 0.518 125 F N 0.982 120.761 119.950 -0.285 0.000 2.457 125 F HA 0.384 4.906 4.527 -0.007 0.000 0.330 125 F C 0.969 176.786 175.800 0.030 0.000 1.069 125 F CA -1.189 56.791 58.000 -0.034 0.000 1.009 125 F CB 1.339 40.255 39.000 -0.141 0.000 1.276 125 F HN 0.522 nan 8.300 nan 0.000 0.492 126 K N 2.318 122.907 120.400 0.314 0.000 2.484 126 K HA 0.117 4.433 4.320 -0.007 0.000 0.280 126 K C -2.512 174.142 176.600 0.089 0.000 1.013 126 K CA -1.243 55.160 56.287 0.193 0.000 1.029 126 K CB 0.491 33.089 32.500 0.164 0.000 0.902 126 K HN 0.090 nan 8.250 nan 0.000 0.481 127 P HA 0.112 nan 4.420 nan 0.000 0.267 127 P C -0.561 176.758 177.300 0.031 0.000 1.200 127 P CA 0.085 63.161 63.100 -0.039 0.000 0.772 127 P CB 0.932 32.566 31.700 -0.110 0.000 0.855 128 G N 1.501 110.328 108.800 0.045 0.000 2.361 128 G HA2 -0.003 3.953 3.960 -0.007 0.000 0.305 128 G HA3 -0.003 3.953 3.960 -0.007 0.000 0.305 128 G C -0.267 174.682 174.900 0.082 0.000 1.367 128 G CA -0.559 44.577 45.100 0.061 0.000 0.951 128 G HN 0.291 nan 8.290 nan 0.000 0.615 129 D N -0.213 120.232 120.400 0.075 0.000 2.123 129 D HA 0.065 4.701 4.640 -0.007 0.000 0.200 129 D C 1.232 177.596 176.300 0.106 0.000 0.976 129 D CA 1.404 55.456 54.000 0.086 0.000 0.831 129 D CB 0.112 40.954 40.800 0.070 0.000 0.974 129 D HN 0.567 nan 8.370 nan 0.000 0.469 130 E N 0.892 121.153 120.200 0.102 0.000 2.415 130 E HA -0.029 4.317 4.350 -0.007 0.000 0.260 130 E C 1.293 177.986 176.600 0.157 0.000 1.016 130 E CA -0.037 56.427 56.400 0.107 0.000 0.924 130 E CB 0.247 30.012 29.700 0.109 0.000 0.961 130 E HN 0.339 nan 8.360 nan 0.000 0.459 131 I N 1.927 122.530 120.570 0.056 0.000 2.761 131 I HA -0.031 4.135 4.170 -0.007 0.000 0.261 131 I C 0.013 176.307 176.117 0.294 0.000 1.198 131 I CA 0.657 61.987 61.300 0.050 0.000 1.482 131 I CB -0.136 37.549 38.000 -0.526 0.000 1.100 131 I HN 0.391 nan 8.210 nan 0.000 0.445 132 Y N 3.947 124.557 120.300 0.516 0.000 2.638 132 Y HA 0.468 5.014 4.550 -0.005 0.000 0.367 132 Y C -2.321 173.764 175.900 0.308 0.000 1.001 132 Y CA -2.705 55.797 58.100 0.669 0.000 1.133 132 Y CB 0.370 39.202 38.460 0.620 0.000 1.199 132 Y HN 0.019 nan 8.280 nan 0.000 0.642 133 P HA 0.128 nan 4.420 nan 0.000 0.267 133 P C -0.527 176.740 177.300 -0.055 0.000 1.209 133 P CA 0.235 63.421 63.100 0.143 0.000 0.763 133 P CB 0.987 32.789 31.700 0.170 0.000 0.816 134 R N 1.917 122.317 120.500 -0.167 0.000 2.698 134 R HA 0.289 4.625 4.340 -0.007 0.000 0.275 134 R C -0.105 176.089 176.300 -0.177 0.000 1.001 134 R CA -0.811 55.107 56.100 -0.304 0.000 0.896 134 R CB 1.615 31.584 30.300 -0.551 0.000 1.218 134 R HN 0.470 nan 8.270 nan 0.000 0.462 135 D N 0.938 121.242 120.400 -0.160 0.000 2.447 135 D HA -0.074 4.562 4.640 -0.007 0.000 0.265 135 D C 1.023 177.265 176.300 -0.096 0.000 1.250 135 D CA -0.362 53.577 54.000 -0.101 0.000 1.046 135 D CB 0.453 41.203 40.800 -0.083 0.000 1.095 135 D HN 0.587 nan 8.370 nan 0.000 0.555 136 E N -0.163 119.998 120.200 -0.066 0.000 2.267 136 E HA -0.248 4.097 4.350 -0.007 0.000 0.197 136 E C 0.314 176.878 176.600 -0.060 0.000 0.998 136 E CA 0.938 57.306 56.400 -0.055 0.000 0.830 136 E CB -0.499 29.179 29.700 -0.037 0.000 0.751 136 E HN 0.381 nan 8.360 nan 0.000 0.491 137 N N 0.507 119.166 118.700 -0.068 0.000 2.270 137 N HA 0.079 4.815 4.740 -0.007 0.000 0.198 137 N C 0.928 176.386 175.510 -0.087 0.000 1.117 137 N CA 0.819 53.831 53.050 -0.063 0.000 0.845 137 N CB 1.002 39.460 38.487 -0.049 0.000 0.980 137 N HN 0.461 nan 8.380 nan 0.000 0.486 138 G N 1.199 109.920 108.800 -0.133 0.000 2.184 138 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.264 138 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.264 138 G C 0.213 174.950 174.900 -0.273 0.000 0.975 138 G CA 0.177 45.154 45.100 -0.205 0.000 0.642 138 G HN 0.402 nan 8.290 nan 0.000 0.536 139 K N 0.062 120.347 120.400 -0.193 0.000 2.368 139 K HA 0.297 4.613 4.320 -0.007 0.000 0.282 139 K C 0.129 176.576 176.600 -0.254 0.000 1.035 139 K CA -0.817 55.375 56.287 -0.159 0.000 0.973 139 K CB 0.184 32.621 32.500 -0.105 0.000 0.957 139 K HN 0.199 nan 8.250 nan 0.000 0.474 140 W N 5.038 126.217 121.300 -0.202 0.000 2.251 140 W HA 0.093 4.748 4.660 -0.008 0.000 0.327 140 W C -0.092 176.041 176.519 -0.643 0.000 1.361 140 W CA -0.326 56.823 57.345 -0.325 0.000 1.234 140 W CB 0.305 29.649 29.460 -0.194 0.000 1.212 140 W HN 0.325 nan 8.180 nan 0.000 0.557 141 L N 5.708 126.800 121.223 -0.219 0.000 2.261 141 L HA 0.324 4.660 4.340 -0.007 0.000 0.289 141 L C -0.130 176.719 176.870 -0.034 0.000 1.059 141 L CA -0.630 54.105 54.840 -0.176 0.000 0.816 141 L CB -0.268 41.767 42.059 -0.039 0.000 1.191 141 L HN 0.461 nan 8.230 nan 0.000 0.431 142 Y N 1.655 121.976 120.300 0.034 0.000 2.565 142 Y HA 0.501 5.047 4.550 -0.007 0.000 0.325 142 Y C 0.299 176.305 175.900 0.177 0.000 1.221 142 Y CA -1.079 57.090 58.100 0.115 0.000 1.316 142 Y CB 1.695 40.178 38.460 0.038 0.000 1.404 142 Y HN 0.462 nan 8.280 nan 0.000 0.527 143 H N 0.395 119.637 119.070 0.287 0.000 3.016 143 H HA 0.220 4.773 4.556 -0.006 0.000 0.362 143 H C -1.384 174.009 175.328 0.110 0.000 1.233 143 H CA -1.035 55.105 56.048 0.153 0.000 1.124 143 H CB 2.397 32.237 29.762 0.130 0.000 1.850 143 H HN 0.574 nan 8.280 nan 0.000 0.549 144 K N 1.790 122.053 120.400 -0.228 0.000 2.416 144 K HA 0.120 4.435 4.320 -0.007 0.000 0.283 144 K C -0.577 176.091 176.600 0.112 0.000 1.037 144 K CA -0.013 56.234 56.287 -0.067 0.000 0.995 144 K CB 0.427 32.848 32.500 -0.131 0.000 0.938 144 K HN 0.360 nan 8.250 nan 0.000 0.475 145 S N 3.564 119.328 115.700 0.106 0.000 2.523 145 S HA 0.125 4.591 4.470 -0.007 0.000 0.275 145 S C -0.171 174.484 174.600 0.091 0.000 1.281 145 S CA -0.659 57.622 58.200 0.136 0.000 1.050 145 S CB 0.563 63.840 63.200 0.129 0.000 0.937 145 S HN 0.624 nan 8.310 nan 0.000 0.492 146 N N 3.487 122.250 118.700 0.106 0.000 2.750 146 N HA 0.219 4.955 4.740 -0.007 0.000 0.253 146 N C 0.615 176.175 175.510 0.083 0.000 1.408 146 N CA -0.214 52.884 53.050 0.081 0.000 0.780 146 N CB 0.137 38.676 38.487 0.087 0.000 1.191 146 N HN 0.483 nan 8.380 nan 0.000 0.511 147 L N -0.059 121.205 121.223 0.068 0.000 2.043 147 L HA -0.235 4.100 4.340 -0.007 0.000 0.212 147 L C 2.101 179.055 176.870 0.139 0.000 1.075 147 L CA 1.329 56.227 54.840 0.096 0.000 0.752 147 L CB -0.393 41.714 42.059 0.079 0.000 0.891 147 L HN 0.476 nan 8.230 nan 0.000 0.432 148 C N -0.291 119.072 119.300 0.106 0.000 2.429 148 C HA -0.144 4.311 4.460 -0.007 0.000 0.277 148 C C 3.152 178.236 174.990 0.156 0.000 1.262 148 C CA 0.760 59.856 59.018 0.130 0.000 1.733 148 C CB -1.063 26.724 27.740 0.079 0.000 2.010 148 C HN 0.630 nan 8.230 nan 0.000 0.483 149 A N -0.050 122.837 122.820 0.112 0.000 1.969 149 A HA -0.137 4.179 4.320 -0.007 0.000 0.218 149 A C 2.172 179.811 177.584 0.093 0.000 1.169 149 A CA 2.314 54.408 52.037 0.094 0.000 0.635 149 A CB -0.909 18.137 19.000 0.077 0.000 0.810 149 A HN 0.574 nan 8.150 nan 0.000 0.445 150 T N -1.549 113.066 114.554 0.100 0.000 2.821 150 T HA -0.151 4.195 4.350 -0.007 0.000 0.267 150 T C 1.614 176.367 174.700 0.088 0.000 1.046 150 T CA 0.938 63.074 62.100 0.059 0.000 1.139 150 T CB -0.296 68.565 68.868 -0.012 0.000 0.871 150 T HN 0.690 nan 8.240 nan 0.000 0.454 151 W N 2.170 123.458 121.300 -0.020 0.000 2.358 151 W HA -0.117 4.540 4.660 -0.004 0.000 0.303 151 W C 1.856 178.384 176.519 0.015 0.000 1.208 151 W CA 1.185 58.524 57.345 -0.009 0.000 1.274 151 W CB -0.089 29.372 29.460 0.002 0.000 1.138 151 W HN 0.423 nan 8.180 nan 0.000 0.515 152 E N 0.313 120.571 120.200 0.097 0.000 2.085 152 E HA -0.213 4.133 4.350 -0.007 0.000 0.194 152 E C 2.353 178.913 176.600 -0.065 0.000 0.994 152 E CA 1.525 57.934 56.400 0.015 0.000 0.801 152 E CB -0.483 29.254 29.700 0.062 0.000 0.743 152 E HN 0.215 nan 8.360 nan 0.000 0.453 153 A N 1.089 123.879 122.820 -0.051 0.000 1.933 153 A HA -0.179 4.137 4.320 -0.007 0.000 0.218 153 A C 2.151 179.663 177.584 -0.119 0.000 1.175 153 A CA 1.217 53.219 52.037 -0.059 0.000 0.628 153 A CB -0.281 18.704 19.000 -0.025 0.000 0.814 153 A HN 0.123 nan 8.150 nan 0.000 0.444 154 M N -0.544 118.922 119.600 -0.223 0.000 2.132 154 M HA -0.119 4.357 4.480 -0.007 0.000 0.263 154 M C 1.921 178.004 176.300 -0.361 0.000 1.065 154 M CA 1.413 56.518 55.300 -0.324 0.000 1.122 154 M CB -1.315 30.925 32.600 -0.600 0.000 1.365 154 M HN 0.532 nan 8.290 nan 0.000 0.411 155 E N 0.590 120.545 120.200 -0.408 0.000 2.085 155 E HA -0.150 4.195 4.350 -0.007 0.000 0.194 155 E C 2.076 178.646 176.600 -0.050 0.000 0.994 155 E CA 1.341 57.643 56.400 -0.163 0.000 0.801 155 E CB -0.163 29.506 29.700 -0.050 0.000 0.743 155 E HN 0.503 nan 8.360 nan 0.000 0.453 156 A N 0.727 123.505 122.820 -0.071 0.000 1.972 156 A HA -0.198 4.118 4.320 -0.007 0.000 0.219 156 A C 2.389 179.933 177.584 -0.066 0.000 1.169 156 A CA 1.122 53.133 52.037 -0.043 0.000 0.635 156 A CB -0.798 18.178 19.000 -0.039 0.000 0.810 156 A HN 0.355 nan 8.150 nan 0.000 0.446 157 C N -0.830 118.409 119.300 -0.101 0.000 2.429 157 C HA -0.065 4.391 4.460 -0.007 0.000 0.277 157 C C 2.706 177.618 174.990 -0.130 0.000 1.262 157 C CA 1.389 60.339 59.018 -0.113 0.000 1.733 157 C CB -0.910 26.755 27.740 -0.124 0.000 2.010 157 C HN 0.751 nan 8.230 nan 0.000 0.483 158 K N 0.808 121.102 120.400 -0.176 0.000 2.057 158 K HA -0.167 4.149 4.320 -0.007 0.000 0.207 158 K C 1.486 177.988 176.600 -0.162 0.000 1.049 158 K CA 1.840 57.988 56.287 -0.232 0.000 0.931 158 K CB -0.263 31.964 32.500 -0.456 0.000 0.714 158 K HN 0.390 nan 8.250 nan 0.000 0.440 159 D N 0.450 120.803 120.400 -0.078 0.000 2.182 159 D HA -0.152 4.484 4.640 -0.007 0.000 0.201 159 D C 1.500 177.776 176.300 -0.040 0.000 0.986 159 D CA 1.298 55.293 54.000 -0.008 0.000 0.847 159 D CB -0.064 40.763 40.800 0.044 0.000 0.942 159 D HN 0.389 nan 8.370 nan 0.000 0.467 160 A N -0.234 122.551 122.820 -0.057 0.000 2.238 160 A HA 0.363 4.679 4.320 -0.007 0.000 0.208 160 A C 1.810 179.353 177.584 -0.067 0.000 1.177 160 A CA 1.078 53.082 52.037 -0.055 0.000 0.804 160 A CB -0.242 18.725 19.000 -0.055 0.000 0.823 160 A HN 0.249 nan 8.150 nan 0.000 0.482 161 G N -1.022 107.725 108.800 -0.089 0.000 2.148 161 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.254 161 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.254 161 G C 0.686 175.533 174.900 -0.089 0.000 0.981 161 G CA 0.535 45.568 45.100 -0.111 0.000 0.670 161 G HN 0.503 nan 8.290 nan 0.000 0.528 162 L N -0.930 120.248 121.223 -0.074 0.000 2.509 162 L HA 0.471 4.807 4.340 -0.007 0.000 0.222 162 L C 1.043 177.898 176.870 -0.025 0.000 1.123 162 L CA 0.585 55.399 54.840 -0.043 0.000 0.856 162 L CB 0.435 42.436 42.059 -0.097 0.000 0.985 162 L HN 0.279 nan 8.230 nan 0.000 0.456 163 V N -0.670 119.205 119.914 -0.065 0.000 2.969 163 V HA 0.260 4.376 4.120 -0.007 0.000 0.304 163 V C 0.026 176.061 176.094 -0.098 0.000 1.192 163 V CA -0.661 61.609 62.300 -0.050 0.000 0.962 163 V CB 2.280 34.048 31.823 -0.091 0.000 1.045 163 V HN -0.051 nan 8.190 nan 0.000 0.428 164 K N 2.392 122.750 120.400 -0.071 0.000 2.098 164 K HA 0.330 4.646 4.320 -0.007 0.000 0.203 164 K C 0.482 177.020 176.600 -0.102 0.000 1.051 164 K CA 0.722 56.940 56.287 -0.116 0.000 0.957 164 K CB 0.139 32.583 32.500 -0.093 0.000 0.738 164 K HN 0.624 nan 8.250 nan 0.000 0.447 165 S N 0.385 116.044 115.700 -0.069 0.000 2.536 165 S HA 0.563 5.029 4.470 -0.007 0.000 0.287 165 S C -0.547 174.048 174.600 -0.008 0.000 1.101 165 S CA -0.808 57.378 58.200 -0.023 0.000 0.950 165 S CB 2.066 65.301 63.200 0.058 0.000 1.056 165 S HN 0.006 nan 8.310 nan 0.000 0.481 166 L N 1.768 122.999 121.223 0.013 0.000 2.334 166 L HA 0.925 5.261 4.340 -0.007 0.000 0.276 166 L C 0.614 177.614 176.870 0.215 0.000 1.014 166 L CA -0.485 54.370 54.840 0.024 0.000 0.815 166 L CB 1.842 43.780 42.059 -0.201 0.000 1.268 166 L HN 0.852 nan 8.230 nan 0.000 0.428 167 G N 0.857 109.786 108.800 0.213 0.000 2.682 167 G HA2 0.708 4.664 3.960 -0.007 0.000 0.303 167 G HA3 0.708 4.664 3.960 -0.007 0.000 0.303 167 G C -1.347 173.595 174.900 0.070 0.000 1.341 167 G CA -0.213 45.000 45.100 0.189 0.000 0.784 167 G HN 0.581 nan 8.290 nan 0.000 0.497 168 V N -3.293 116.545 119.914 -0.127 0.000 3.156 168 V HA 0.968 5.084 4.120 -0.007 0.000 0.310 168 V C -0.437 175.568 176.094 -0.147 0.000 1.234 168 V CA -0.607 61.460 62.300 -0.388 0.000 1.065 168 V CB 1.414 32.477 31.823 -1.266 0.000 1.088 168 V HN 1.458 nan 8.190 nan 0.000 0.451 169 S N 0.948 116.628 115.700 -0.032 0.000 2.546 169 S HA 0.540 5.005 4.470 -0.007 0.000 0.272 169 S C -0.242 174.607 174.600 0.415 0.000 1.140 169 S CA -0.007 58.326 58.200 0.223 0.000 0.920 169 S CB 0.903 64.233 63.200 0.216 0.000 1.083 169 S HN 1.303 nan 8.310 nan 0.000 0.476 170 N N 1.165 120.130 118.700 0.441 0.000 2.741 170 N HA -0.148 4.588 4.740 -0.007 0.000 0.250 170 N C -1.217 174.497 175.510 0.340 0.000 1.115 170 N CA 0.860 54.165 53.050 0.425 0.000 0.724 170 N CB -1.371 37.304 38.487 0.314 0.000 1.090 170 N HN 0.460 nan 8.380 nan 0.000 0.558 171 F N 1.624 121.622 119.950 0.080 0.000 2.404 171 F HA 0.310 4.833 4.527 -0.007 0.000 0.339 171 F C 1.337 177.155 175.800 0.031 0.000 1.105 171 F CA -1.037 56.967 58.000 0.008 0.000 1.087 171 F CB 0.847 39.841 39.000 -0.011 0.000 1.143 171 F HN 0.081 nan 8.300 nan 0.000 0.491 172 N N 1.777 120.502 118.700 0.041 0.000 2.476 172 N HA 0.300 5.035 4.740 -0.007 0.000 0.287 172 N C 1.044 176.489 175.510 -0.109 0.000 1.262 172 N CA -0.726 52.323 53.050 -0.003 0.000 0.980 172 N CB 0.393 38.838 38.487 -0.070 0.000 1.163 172 N HN 0.549 nan 8.380 nan 0.000 0.592 173 R N -0.154 120.155 120.500 -0.319 0.000 2.097 173 R HA -0.204 4.132 4.340 -0.007 0.000 0.236 173 R C 2.131 178.163 176.300 -0.446 0.000 1.135 173 R CA 1.802 57.518 56.100 -0.640 0.000 0.934 173 R CB -0.312 29.359 30.300 -1.048 0.000 0.846 173 R HN 0.732 nan 8.270 nan 0.000 0.431 174 R N 0.367 120.661 120.500 -0.345 0.000 2.096 174 R HA -0.231 4.105 4.340 -0.007 0.000 0.240 174 R C 2.255 178.465 176.300 -0.151 0.000 1.139 174 R CA 2.415 58.382 56.100 -0.221 0.000 0.952 174 R CB -0.284 29.906 30.300 -0.183 0.000 0.854 174 R HN 0.502 nan 8.270 nan 0.000 0.436 175 Q N 0.209 119.916 119.800 -0.155 0.000 2.170 175 Q HA -0.125 4.211 4.340 -0.007 0.000 0.203 175 Q C 2.297 178.346 176.000 0.081 0.000 0.976 175 Q CA 1.535 57.258 55.803 -0.133 0.000 0.858 175 Q CB -0.063 28.417 28.738 -0.430 0.000 0.907 175 Q HN 0.419 nan 8.270 nan 0.000 0.433 176 L N 0.549 121.838 121.223 0.110 0.000 2.056 176 L HA -0.178 4.158 4.340 -0.007 0.000 0.207 176 L C 2.114 178.984 176.870 -0.000 0.000 1.078 176 L CA 1.200 56.107 54.840 0.111 0.000 0.749 176 L CB -0.312 41.867 42.059 0.199 0.000 0.901 176 L HN 0.250 nan 8.230 nan 0.000 0.433 177 E N 0.100 120.294 120.200 -0.010 0.000 2.150 177 E HA -0.184 4.162 4.350 -0.007 0.000 0.193 177 E C 2.337 178.908 176.600 -0.049 0.000 0.985 177 E CA 0.794 57.182 56.400 -0.020 0.000 0.814 177 E CB -0.080 29.618 29.700 -0.004 0.000 0.752 177 E HN 0.477 nan 8.360 nan 0.000 0.466 178 L N 0.658 121.849 121.223 -0.052 0.000 2.046 178 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 178 L C 2.438 179.264 176.870 -0.073 0.000 1.077 178 L CA 1.126 55.936 54.840 -0.049 0.000 0.747 178 L CB -0.329 41.705 42.059 -0.043 0.000 0.896 178 L HN 0.169 nan 8.230 nan 0.000 0.432 179 I N -0.604 119.890 120.570 -0.126 0.000 2.286 179 I HA -0.264 3.902 4.170 -0.007 0.000 0.245 179 I C 2.383 178.358 176.117 -0.237 0.000 1.104 179 I CA 1.001 62.143 61.300 -0.264 0.000 1.397 179 I CB -0.124 37.554 38.000 -0.538 0.000 1.072 179 I HN 0.192 nan 8.210 nan 0.000 0.417 180 L N 0.668 121.776 121.223 -0.192 0.000 2.131 180 L HA -0.192 4.144 4.340 -0.007 0.000 0.210 180 L C 1.404 178.230 176.870 -0.073 0.000 1.092 180 L CA 1.171 55.925 54.840 -0.144 0.000 0.759 180 L CB -0.500 41.456 42.059 -0.173 0.000 0.903 180 L HN 0.367 nan 8.230 nan 0.000 0.435 181 N N -0.113 118.554 118.700 -0.054 0.000 2.268 181 N HA 0.016 4.751 4.740 -0.007 0.000 0.204 181 N C 0.306 175.806 175.510 -0.016 0.000 1.124 181 N CA 0.105 53.143 53.050 -0.020 0.000 0.838 181 N CB 0.280 38.763 38.487 -0.007 0.000 0.994 181 N HN 0.276 nan 8.380 nan 0.000 0.489 182 K N 2.325 122.708 120.400 -0.028 0.000 2.448 182 K HA 0.119 4.435 4.320 -0.007 0.000 0.278 182 K C -2.476 174.132 176.600 0.013 0.000 1.009 182 K CA -1.071 55.213 56.287 -0.004 0.000 0.995 182 K CB 0.514 33.013 32.500 -0.001 0.000 0.917 182 K HN -0.154 nan 8.250 nan 0.000 0.481 183 P HA 0.113 nan 4.420 nan 0.000 0.276 183 P C -0.087 177.230 177.300 0.028 0.000 1.243 183 P CA 0.341 63.453 63.100 0.020 0.000 0.768 183 P CB 1.076 32.787 31.700 0.019 0.000 0.856 184 G N 2.385 111.199 108.800 0.023 0.000 2.157 184 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.248 184 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.248 184 G C 0.007 174.926 174.900 0.033 0.000 0.979 184 G CA -0.373 44.740 45.100 0.023 0.000 0.650 184 G HN 0.596 nan 8.290 nan 0.000 0.529 185 L N 0.610 121.861 121.223 0.046 0.000 2.640 185 L HA 0.366 4.702 4.340 -0.007 0.000 0.280 185 L C 1.461 178.353 176.870 0.037 0.000 1.229 185 L CA 1.977 56.865 54.840 0.080 0.000 0.919 185 L CB 0.548 42.640 42.059 0.054 0.000 1.168 185 L HN 0.350 nan 8.230 nan 0.000 0.496 186 K N 3.192 123.605 120.400 0.021 0.000 2.240 186 K HA 0.141 4.457 4.320 -0.007 0.000 0.202 186 K C -0.229 176.199 176.600 -0.287 0.000 1.053 186 K CA 0.050 56.223 56.287 -0.191 0.000 0.973 186 K CB 0.265 32.567 32.500 -0.330 0.000 0.924 186 K HN 0.702 nan 8.250 nan 0.000 0.477 187 H N 1.425 120.609 119.070 0.190 0.000 2.708 187 H HA 0.205 4.757 4.556 -0.007 0.000 0.320 187 H C -1.125 174.447 175.328 0.408 0.000 0.991 187 H CA -0.572 55.601 56.048 0.207 0.000 1.243 187 H CB 1.510 31.331 29.762 0.099 0.000 1.446 187 H HN 0.067 nan 8.280 nan 0.000 0.502 188 K N 3.999 124.607 120.400 0.347 0.000 2.237 188 K HA 0.218 4.534 4.320 -0.007 0.000 0.270 188 K C -2.468 174.296 176.600 0.273 0.000 1.015 188 K CA -1.548 54.875 56.287 0.228 0.000 0.949 188 K CB 0.473 33.033 32.500 0.099 0.000 0.976 188 K HN 0.220 nan 8.250 nan 0.000 0.472 189 P HA -0.102 nan 4.420 nan 0.000 0.264 189 P C 0.202 177.560 177.300 0.096 0.000 1.193 189 P CA -0.114 63.049 63.100 0.105 0.000 0.763 189 P CB 0.715 32.267 31.700 -0.247 0.000 0.810 190 V N 0.692 120.688 119.914 0.137 0.000 3.590 190 V HA 0.217 4.333 4.120 -0.007 0.000 0.265 190 V C 0.542 176.686 176.094 0.083 0.000 1.239 190 V CA 0.772 63.133 62.300 0.101 0.000 1.117 190 V CB 0.098 31.989 31.823 0.113 0.000 0.818 190 V HN 0.497 nan 8.190 nan 0.000 0.451 191 S N 0.642 116.392 115.700 0.083 0.000 2.556 191 S HA 0.642 5.108 4.470 -0.007 0.000 0.271 191 S C -1.559 173.072 174.600 0.052 0.000 1.135 191 S CA -0.590 57.658 58.200 0.079 0.000 0.858 191 S CB 1.869 65.136 63.200 0.111 0.000 1.114 191 S HN 0.535 nan 8.310 nan 0.000 0.468 192 N N 2.378 121.122 118.700 0.073 0.000 2.519 192 N HA 0.253 4.989 4.740 -0.007 0.000 0.286 192 N C -1.404 174.191 175.510 0.141 0.000 1.079 192 N CA -0.305 52.792 53.050 0.079 0.000 0.878 192 N CB 1.758 40.304 38.487 0.097 0.000 1.375 192 N HN 0.707 nan 8.380 nan 0.000 0.514 193 Q N 3.293 123.203 119.800 0.184 0.000 2.349 193 Q HA 0.530 4.866 4.340 -0.007 0.000 0.254 193 Q C -0.778 175.442 176.000 0.367 0.000 0.980 193 Q CA -0.558 55.409 55.803 0.274 0.000 0.924 193 Q CB 0.595 29.517 28.738 0.306 0.000 1.209 193 Q HN 0.493 nan 8.270 nan 0.000 0.445 194 V N 0.293 120.334 119.914 0.212 0.000 3.130 194 V HA 0.505 4.621 4.120 -0.007 0.000 0.310 194 V C -0.551 175.163 176.094 -0.632 0.000 1.158 194 V CA -1.266 61.023 62.300 -0.018 0.000 1.029 194 V CB 1.736 33.614 31.823 0.092 0.000 1.057 194 V HN 0.826 nan 8.190 nan 0.000 0.436 195 E N 0.265 119.788 120.200 -1.128 0.000 2.417 195 E HA 0.339 4.685 4.350 -0.007 0.000 0.261 195 E C -1.050 175.392 176.600 -0.263 0.000 1.000 195 E CA 0.034 55.891 56.400 -0.906 0.000 0.919 195 E CB 0.682 30.045 29.700 -0.562 0.000 0.955 195 E HN 0.939 nan 8.360 nan 0.000 0.455 196 C N 5.687 124.903 119.300 -0.139 0.000 2.752 196 C HA 0.597 5.053 4.460 -0.007 0.000 0.360 196 C C -1.645 173.353 174.990 0.014 0.000 1.081 196 C CA -0.352 58.611 59.018 -0.092 0.000 1.272 196 C CB 0.170 27.900 27.740 -0.017 0.000 1.754 196 C HN 1.060 nan 8.230 nan 0.000 0.483 197 H N 2.252 121.439 119.070 0.194 0.000 2.876 197 H HA 0.443 4.995 4.556 -0.007 0.000 0.284 197 H C -2.948 172.462 175.328 0.136 0.000 1.445 197 H CA -1.115 55.038 56.048 0.176 0.000 1.141 197 H CB -0.150 29.692 29.762 0.135 0.000 1.816 197 H HN 0.066 nan 8.280 nan 0.000 0.511 198 P HA -0.150 nan 4.420 nan 0.000 0.218 198 P C 0.490 177.930 177.300 0.232 0.000 1.146 198 P CA 1.477 64.558 63.100 -0.031 0.000 0.813 198 P CB 0.010 31.559 31.700 -0.251 0.000 0.778 199 Y N -3.202 117.325 120.300 0.378 0.000 2.523 199 Y HA 0.262 4.808 4.550 -0.007 0.000 0.279 199 Y C 0.781 176.785 175.900 0.173 0.000 1.139 199 Y CA -0.304 57.937 58.100 0.234 0.000 1.296 199 Y CB -0.316 38.267 38.460 0.204 0.000 1.045 199 Y HN -0.104 nan 8.280 nan 0.000 0.538 200 F N 0.689 120.604 119.950 -0.059 0.000 2.971 200 F HA 0.211 4.734 4.527 -0.007 0.000 0.373 200 F C 1.075 176.718 175.800 -0.262 0.000 1.288 200 F CA -0.892 56.956 58.000 -0.254 0.000 1.204 200 F CB 0.287 39.037 39.000 -0.416 0.000 1.852 200 F HN -0.114 nan 8.300 nan 0.000 0.624 201 T N -1.357 113.045 114.554 -0.254 0.000 3.072 201 T HA -0.065 4.281 4.350 -0.007 0.000 0.266 201 T C 0.658 175.234 174.700 -0.207 0.000 1.127 201 T CA 0.592 62.621 62.100 -0.119 0.000 1.107 201 T CB -0.200 68.671 68.868 0.005 0.000 0.910 201 T HN 0.535 nan 8.240 nan 0.000 0.513 202 Q N 0.201 119.727 119.800 -0.457 0.000 2.452 202 Q HA -0.121 4.215 4.340 -0.007 0.000 0.318 202 Q C -1.898 173.971 176.000 -0.219 0.000 1.386 202 Q CA 0.751 56.343 55.803 -0.352 0.000 0.872 202 Q CB -1.849 26.791 28.738 -0.163 0.000 1.151 202 Q HN 0.470 nan 8.270 nan 0.000 0.417 203 P HA -0.187 nan 4.420 nan 0.000 0.213 203 P C 1.294 178.466 177.300 -0.213 0.000 1.170 203 P CA 1.348 64.339 63.100 -0.182 0.000 0.898 203 P CB 0.112 31.705 31.700 -0.178 0.000 0.787 204 K N -1.166 119.021 120.400 -0.355 0.000 2.103 204 K HA -0.071 4.245 4.320 -0.007 0.000 0.204 204 K C 2.031 178.389 176.600 -0.404 0.000 1.052 204 K CA 0.849 56.776 56.287 -0.601 0.000 0.945 204 K CB -0.867 30.842 32.500 -1.318 0.000 0.722 204 K HN 0.026 nan 8.250 nan 0.000 0.443 205 L N 1.514 122.644 121.223 -0.155 0.000 2.046 205 L HA -0.127 4.208 4.340 -0.007 0.000 0.208 205 L C 2.083 179.064 176.870 0.185 0.000 1.077 205 L CA 1.261 56.225 54.840 0.207 0.000 0.747 205 L CB -0.520 41.669 42.059 0.215 0.000 0.896 205 L HN 0.079 nan 8.230 nan 0.000 0.432 206 L N -0.154 121.099 121.223 0.051 0.000 2.017 206 L HA -0.237 4.099 4.340 -0.007 0.000 0.208 206 L C 2.576 179.473 176.870 0.045 0.000 1.073 206 L CA 2.087 56.949 54.840 0.037 0.000 0.745 206 L CB -0.861 41.182 42.059 -0.027 0.000 0.894 206 L HN 0.349 nan 8.230 nan 0.000 0.432 207 K N -1.311 119.100 120.400 0.019 0.000 2.032 207 K HA -0.275 4.040 4.320 -0.007 0.000 0.209 207 K C 2.259 178.908 176.600 0.082 0.000 1.048 207 K CA 2.060 58.357 56.287 0.017 0.000 0.927 207 K CB -0.521 31.970 32.500 -0.016 0.000 0.712 207 K HN 0.331 nan 8.250 nan 0.000 0.441 208 F N 1.453 121.439 119.950 0.059 0.000 2.091 208 F HA -0.305 4.218 4.527 -0.007 0.000 0.299 208 F C 2.199 178.128 175.800 0.214 0.000 1.103 208 F CA 1.626 59.733 58.000 0.178 0.000 1.228 208 F CB -0.557 38.623 39.000 0.300 0.000 0.984 208 F HN 0.122 nan 8.300 nan 0.000 0.477 209 C N 0.410 119.808 119.300 0.163 0.000 2.440 209 C HA -0.162 4.294 4.460 -0.007 0.000 0.278 209 C C 2.696 177.668 174.990 -0.030 0.000 1.295 209 C CA 1.183 60.237 59.018 0.059 0.000 1.738 209 C CB -1.256 26.568 27.740 0.140 0.000 1.987 209 C HN 0.565 nan 8.230 nan 0.000 0.492 210 Q N 0.234 120.014 119.800 -0.034 0.000 2.084 210 Q HA -0.234 4.102 4.340 -0.007 0.000 0.202 210 Q C 2.163 178.087 176.000 -0.126 0.000 0.978 210 Q CA 1.399 57.165 55.803 -0.062 0.000 0.844 210 Q CB -0.279 28.427 28.738 -0.053 0.000 0.898 210 Q HN 0.730 nan 8.270 nan 0.000 0.426 211 Q N -0.365 119.311 119.800 -0.207 0.000 2.291 211 Q HA -0.125 4.211 4.340 -0.007 0.000 0.206 211 Q C 0.888 176.569 176.000 -0.532 0.000 0.976 211 Q CA 0.769 56.358 55.803 -0.357 0.000 0.875 211 Q CB 0.169 28.645 28.738 -0.436 0.000 0.927 211 Q HN 0.519 nan 8.270 nan 0.000 0.450 212 H N -0.125 118.780 119.070 -0.274 0.000 2.528 212 H HA 0.084 4.636 4.556 -0.007 0.000 0.282 212 H C -0.413 174.836 175.328 -0.133 0.000 1.097 212 H CA 0.052 55.959 56.048 -0.234 0.000 1.121 212 H CB 0.685 30.236 29.762 -0.352 0.000 1.590 212 H HN 0.222 nan 8.280 nan 0.000 0.553 213 D N 0.802 121.180 120.400 -0.038 0.000 2.837 213 D HA -0.181 4.455 4.640 -0.007 0.000 0.230 213 D C 0.030 176.337 176.300 0.012 0.000 1.152 213 D CA 0.591 54.583 54.000 -0.014 0.000 0.736 213 D CB -1.588 39.209 40.800 -0.006 0.000 1.084 213 D HN 0.468 nan 8.370 nan 0.000 0.429 214 I N 0.722 121.301 120.570 0.016 0.000 2.339 214 I HA 0.191 4.357 4.170 -0.007 0.000 0.290 214 I C 0.707 176.845 176.117 0.034 0.000 0.994 214 I CA -0.864 60.455 61.300 0.032 0.000 1.191 214 I CB 1.831 39.854 38.000 0.038 0.000 1.343 214 I HN -0.307 nan 8.210 nan 0.000 0.458 215 V N 7.549 127.487 119.914 0.040 0.000 2.498 215 V HA 0.283 4.399 4.120 -0.007 0.000 0.279 215 V C 0.386 176.514 176.094 0.057 0.000 1.048 215 V CA -0.307 62.015 62.300 0.038 0.000 0.967 215 V CB 1.409 33.252 31.823 0.033 0.000 0.988 215 V HN 0.472 nan 8.190 nan 0.000 0.473 216 I N 3.962 124.564 120.570 0.052 0.000 2.365 216 I HA 0.262 4.428 4.170 -0.007 0.000 0.291 216 I C 0.402 176.566 176.117 0.078 0.000 1.004 216 I CA 0.102 61.445 61.300 0.071 0.000 1.311 216 I CB 1.514 39.548 38.000 0.057 0.000 1.401 216 I HN 0.553 nan 8.210 nan 0.000 0.491 217 T N 5.977 120.602 114.554 0.117 0.000 2.767 217 T HA 0.458 4.804 4.350 -0.007 0.000 0.284 217 T C 0.052 174.844 174.700 0.153 0.000 0.973 217 T CA -0.478 61.711 62.100 0.147 0.000 0.996 217 T CB 1.241 70.233 68.868 0.206 0.000 0.927 217 T HN 0.655 nan 8.240 nan 0.000 0.456 218 A N 4.266 127.164 122.820 0.130 0.000 2.343 218 A HA 0.554 4.870 4.320 -0.007 0.000 0.305 218 A C -0.160 177.547 177.584 0.206 0.000 1.308 218 A CA -0.640 51.465 52.037 0.114 0.000 0.949 218 A CB -0.470 18.587 19.000 0.094 0.000 1.148 218 A HN 0.812 nan 8.150 nan 0.000 0.545 219 Y N 1.202 121.613 120.300 0.185 0.000 2.326 219 Y HA 0.506 5.052 4.550 -0.006 0.000 0.324 219 Y C 0.654 176.683 175.900 0.215 0.000 1.291 219 Y CA -1.193 57.024 58.100 0.195 0.000 1.348 219 Y CB 0.256 38.842 38.460 0.210 0.000 1.294 219 Y HN 0.731 nan 8.280 nan 0.000 0.525 220 S N 1.692 117.699 115.700 0.513 0.000 3.559 220 S HA -0.131 4.335 4.470 -0.007 0.000 0.369 220 S C -1.598 173.171 174.600 0.283 0.000 0.987 220 S CA 0.684 59.100 58.200 0.360 0.000 1.187 220 S CB -1.251 62.223 63.200 0.456 0.000 0.914 220 S HN 0.869 nan 8.310 nan 0.000 0.480 221 P HA -0.023 nan 4.420 nan 0.000 0.226 221 P C 0.839 178.218 177.300 0.131 0.000 1.153 221 P CA 0.788 64.013 63.100 0.208 0.000 0.777 221 P CB 0.028 31.826 31.700 0.163 0.000 0.794 222 L N -1.704 119.547 121.223 0.046 0.000 2.667 222 L HA 0.372 4.708 4.340 -0.007 0.000 0.232 222 L C 1.407 178.155 176.870 -0.203 0.000 1.138 222 L CA 0.489 55.297 54.840 -0.053 0.000 0.921 222 L CB -0.543 41.491 42.059 -0.042 0.000 1.180 222 L HN 0.072 nan 8.230 nan 0.000 0.487 223 G N 0.895 109.535 108.800 -0.266 0.000 2.141 223 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.231 223 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.231 223 G C 0.365 174.810 174.900 -0.758 0.000 0.984 223 G CA 0.615 45.327 45.100 -0.648 0.000 0.660 223 G HN 0.629 nan 8.290 nan 0.000 0.525 224 T N -3.968 110.383 114.554 -0.339 0.000 0.541 224 T HA 0.080 4.426 4.350 -0.007 0.000 0.774 224 T C 1.410 175.940 174.700 -0.284 0.000 0.992 224 T CA 1.231 63.173 62.100 -0.264 0.000 4.077 224 T CB -1.344 67.300 68.868 -0.372 0.000 2.303 224 T HN 2.016 nan 8.240 nan 0.000 0.398 225 S N 0.617 116.201 115.700 -0.193 0.000 2.561 225 S HA 0.122 4.588 4.470 -0.007 0.000 0.225 225 S C 1.127 175.592 174.600 -0.224 0.000 0.977 225 S CA 0.707 58.812 58.200 -0.157 0.000 0.926 225 S CB -0.650 62.520 63.200 -0.049 0.000 0.769 225 S HN 1.193 nan 8.310 nan 0.000 0.533 226 R N 1.024 121.310 120.500 -0.355 0.000 3.423 226 R HA -0.103 4.233 4.340 -0.007 0.000 0.271 226 R C -0.823 175.308 176.300 -0.282 0.000 1.093 226 R CA 0.559 56.448 56.100 -0.352 0.000 0.730 226 R CB -2.436 27.700 30.300 -0.273 0.000 1.190 226 R HN 0.509 nan 8.270 nan 0.000 0.437 227 N N 1.256 119.735 118.700 -0.368 0.000 2.399 227 N HA 0.082 4.818 4.740 -0.007 0.000 0.259 227 N C -1.600 173.753 175.510 -0.260 0.000 1.160 227 N CA -1.870 51.042 53.050 -0.230 0.000 0.946 227 N CB 1.107 39.556 38.487 -0.062 0.000 1.156 227 N HN -0.043 nan 8.380 nan 0.000 0.489 228 P HA -0.140 nan 4.420 nan 0.000 0.218 228 P C 1.203 178.488 177.300 -0.025 0.000 1.146 228 P CA 0.829 63.884 63.100 -0.075 0.000 0.820 228 P CB 0.311 31.991 31.700 -0.033 0.000 0.778 229 I N -1.788 118.805 120.570 0.039 0.000 2.361 229 I HA -0.148 4.018 4.170 -0.007 0.000 0.251 229 I C 1.920 178.164 176.117 0.213 0.000 1.133 229 I CA 1.299 62.681 61.300 0.137 0.000 1.413 229 I CB -0.867 37.262 38.000 0.215 0.000 1.073 229 I HN 0.242 nan 8.210 nan 0.000 0.424 230 W N -1.986 119.305 121.300 -0.015 0.000 2.121 230 W HA 0.507 5.164 4.660 -0.006 0.000 0.275 230 W C -0.401 176.111 176.519 -0.012 0.000 0.903 230 W CA -0.117 57.206 57.345 -0.037 0.000 1.253 230 W CB -0.435 28.986 29.460 -0.065 0.000 1.016 230 W HN -0.344 nan 8.180 nan 0.000 0.537 231 V N 3.702 123.277 119.914 -0.565 0.000 2.539 231 V HA 0.137 4.253 4.120 -0.007 0.000 0.292 231 V C 0.172 176.166 176.094 -0.166 0.000 1.045 231 V CA -0.483 61.507 62.300 -0.516 0.000 0.945 231 V CB 1.399 32.786 31.823 -0.726 0.000 0.993 231 V HN 0.008 nan 8.190 nan 0.000 0.464 232 N N 3.743 122.425 118.700 -0.030 0.000 2.466 232 N HA 0.036 4.772 4.740 -0.007 0.000 0.263 232 N C 0.554 176.125 175.510 0.103 0.000 1.178 232 N CA -0.174 52.893 53.050 0.028 0.000 0.983 232 N CB 0.903 39.402 38.487 0.018 0.000 1.331 232 N HN 0.551 nan 8.380 nan 0.000 0.500 233 V N 1.289 121.227 119.914 0.039 0.000 3.620 233 V HA 0.040 4.156 4.120 -0.007 0.000 0.286 233 V C 1.699 177.833 176.094 0.067 0.000 1.288 233 V CA 0.782 63.119 62.300 0.062 0.000 1.178 233 V CB -1.083 30.731 31.823 -0.015 0.000 0.986 233 V HN 0.585 nan 8.190 nan 0.000 0.431 234 S N -0.502 115.224 115.700 0.043 0.000 2.423 234 S HA -0.004 4.462 4.470 -0.007 0.000 0.231 234 S C 1.250 175.859 174.600 0.015 0.000 1.014 234 S CA 0.954 59.162 58.200 0.014 0.000 0.965 234 S CB -0.379 62.815 63.200 -0.010 0.000 0.785 234 S HN 0.552 nan 8.310 nan 0.000 0.495 235 S N 3.916 119.641 115.700 0.041 0.000 2.513 235 S HA 0.441 4.907 4.470 -0.007 0.000 0.276 235 S C -2.319 172.410 174.600 0.214 0.000 1.254 235 S CA -1.712 56.501 58.200 0.022 0.000 1.053 235 S CB 0.720 63.795 63.200 -0.209 0.000 0.958 235 S HN 0.385 nan 8.310 nan 0.000 0.491 236 P HA 0.162 nan 4.420 nan 0.000 0.269 236 P C -2.808 174.677 177.300 0.307 0.000 1.217 236 P CA -1.361 61.849 63.100 0.184 0.000 0.783 236 P CB -0.790 30.981 31.700 0.118 0.000 0.898 237 P HA -0.006 nan 4.420 nan 0.000 0.261 237 P C 1.106 178.453 177.300 0.080 0.000 1.203 237 P CA 0.042 63.172 63.100 0.051 0.000 0.767 237 P CB 0.022 31.718 31.700 -0.007 0.000 0.785 238 L N 5.742 126.953 121.223 -0.020 0.000 1.990 238 L HA -0.198 4.138 4.340 -0.007 0.000 0.213 238 L C 1.676 178.438 176.870 -0.180 0.000 1.072 238 L CA 1.954 56.655 54.840 -0.232 0.000 0.755 238 L CB -0.962 40.860 42.059 -0.395 0.000 0.889 238 L HN 0.346 nan 8.230 nan 0.000 0.432 239 L N -0.511 120.628 121.223 -0.139 0.000 2.633 239 L HA -0.110 4.226 4.340 -0.007 0.000 0.235 239 L C 1.707 178.547 176.870 -0.050 0.000 1.163 239 L CA 0.448 55.232 54.840 -0.093 0.000 0.859 239 L CB -0.694 41.314 42.059 -0.084 0.000 0.973 239 L HN 0.258 nan 8.230 nan 0.000 0.451 240 K N -0.580 119.805 120.400 -0.025 0.000 2.358 240 K HA 0.084 4.400 4.320 -0.007 0.000 0.197 240 K C 0.283 176.901 176.600 0.030 0.000 1.025 240 K CA -0.053 56.236 56.287 0.004 0.000 1.104 240 K CB -0.019 32.489 32.500 0.014 0.000 0.855 240 K HN 0.211 nan 8.250 nan 0.000 0.531 241 D N 1.117 121.541 120.400 0.040 0.000 2.531 241 D HA -0.044 4.592 4.640 -0.007 0.000 0.239 241 D C 0.974 177.301 176.300 0.044 0.000 1.144 241 D CA 0.102 54.151 54.000 0.083 0.000 0.869 241 D CB 1.189 42.038 40.800 0.082 0.000 1.160 241 D HN 0.118 nan 8.370 nan 0.000 0.484 242 A N 4.561 127.410 122.820 0.048 0.000 1.883 242 A HA -0.232 4.084 4.320 -0.007 0.000 0.217 242 A C 2.032 179.629 177.584 0.022 0.000 1.186 242 A CA 1.174 53.227 52.037 0.027 0.000 0.624 242 A CB -0.461 18.554 19.000 0.024 0.000 0.822 242 A HN 0.650 nan 8.150 nan 0.000 0.444 243 L N -0.167 121.074 121.223 0.029 0.000 2.017 243 L HA -0.093 4.243 4.340 -0.007 0.000 0.208 243 L C 2.301 179.179 176.870 0.013 0.000 1.073 243 L CA 1.726 56.578 54.840 0.020 0.000 0.745 243 L CB -0.584 41.488 42.059 0.023 0.000 0.894 243 L HN 0.414 nan 8.230 nan 0.000 0.432 244 L N -0.338 120.887 121.223 0.004 0.000 2.079 244 L HA -0.222 4.114 4.340 -0.007 0.000 0.210 244 L C 2.347 179.220 176.870 0.005 0.000 1.081 244 L CA 1.298 56.133 54.840 -0.008 0.000 0.752 244 L CB -0.825 41.208 42.059 -0.043 0.000 0.896 244 L HN 0.425 nan 8.230 nan 0.000 0.433 245 N N -0.814 117.887 118.700 0.002 0.000 2.216 245 N HA -0.148 4.588 4.740 -0.007 0.000 0.183 245 N C 2.097 177.609 175.510 0.002 0.000 1.017 245 N CA 1.410 54.460 53.050 -0.001 0.000 0.861 245 N CB 0.086 38.571 38.487 -0.003 0.000 0.986 245 N HN 0.188 nan 8.380 nan 0.000 0.428 246 S N 1.046 116.749 115.700 0.006 0.000 2.368 246 S HA 0.050 4.516 4.470 -0.007 0.000 0.224 246 S C 2.084 176.688 174.600 0.008 0.000 1.029 246 S CA 0.516 58.717 58.200 0.001 0.000 0.988 246 S CB -0.100 63.102 63.200 0.002 0.000 0.838 246 S HN 0.193 nan 8.310 nan 0.000 0.462 247 L N 0.795 122.038 121.223 0.034 0.000 2.056 247 L HA 0.017 4.353 4.340 -0.007 0.000 0.207 247 L C 2.873 179.811 176.870 0.112 0.000 1.078 247 L CA 1.193 56.082 54.840 0.083 0.000 0.749 247 L CB -1.191 40.938 42.059 0.117 0.000 0.901 247 L HN 0.478 nan 8.230 nan 0.000 0.433 248 G N 0.294 109.136 108.800 0.071 0.000 2.450 248 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.220 248 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.220 248 G C 1.624 176.523 174.900 -0.001 0.000 1.130 248 G CA 0.526 45.649 45.100 0.039 0.000 0.760 248 G HN 0.347 nan 8.290 nan 0.000 0.557 249 K N 0.001 120.390 120.400 -0.018 0.000 2.442 249 K HA 0.036 4.352 4.320 -0.007 0.000 0.198 249 K C 2.501 179.045 176.600 -0.094 0.000 1.042 249 K CA 0.318 56.576 56.287 -0.048 0.000 0.958 249 K CB -0.024 32.452 32.500 -0.040 0.000 0.766 249 K HN 0.235 nan 8.250 nan 0.000 0.474 250 R N -0.546 119.875 120.500 -0.131 0.000 2.193 250 R HA -0.039 4.297 4.340 -0.007 0.000 0.213 250 R C 0.687 176.657 176.300 -0.550 0.000 1.055 250 R CA 0.984 56.880 56.100 -0.341 0.000 0.995 250 R CB 0.182 30.221 30.300 -0.434 0.000 0.893 250 R HN 0.259 nan 8.270 nan 0.000 0.459 251 Y N -0.809 119.436 120.300 -0.092 0.000 2.641 251 Y HA 0.200 4.746 4.550 -0.007 0.000 0.248 251 Y C 0.022 175.786 175.900 -0.226 0.000 1.170 251 Y CA -0.796 57.207 58.100 -0.163 0.000 1.201 251 Y CB 0.346 38.637 38.460 -0.282 0.000 1.232 251 Y HN -0.007 nan 8.280 nan 0.000 0.537 252 N N 1.366 120.026 118.700 -0.068 0.000 2.738 252 N HA -0.201 4.535 4.740 -0.007 0.000 0.249 252 N C -1.213 174.219 175.510 -0.129 0.000 1.047 252 N CA 0.574 53.575 53.050 -0.080 0.000 0.707 252 N CB -0.541 37.910 38.487 -0.061 0.000 0.937 252 N HN 0.087 nan 8.380 nan 0.000 0.545 253 K N -0.311 119.993 120.400 -0.160 0.000 2.395 253 K HA 0.526 4.842 4.320 -0.007 0.000 0.247 253 K C 0.425 176.960 176.600 -0.108 0.000 0.973 253 K CA -0.319 55.837 56.287 -0.218 0.000 0.828 253 K CB 1.203 33.414 32.500 -0.482 0.000 1.272 253 K HN 0.323 nan 8.250 nan 0.000 0.439 254 T N -2.353 112.153 114.554 -0.079 0.000 2.847 254 T HA 0.352 4.698 4.350 -0.007 0.000 0.279 254 T C 1.384 176.070 174.700 -0.023 0.000 0.984 254 T CA -0.095 61.981 62.100 -0.040 0.000 0.988 254 T CB 1.147 70.000 68.868 -0.026 0.000 1.040 254 T HN 0.474 nan 8.240 nan 0.000 0.528 255 A N 0.757 123.566 122.820 -0.017 0.000 1.972 255 A HA 0.183 4.499 4.320 -0.007 0.000 0.219 255 A C 2.617 180.195 177.584 -0.010 0.000 1.169 255 A CA 1.761 53.789 52.037 -0.014 0.000 0.635 255 A CB -1.545 17.437 19.000 -0.030 0.000 0.810 255 A HN 1.222 nan 8.150 nan 0.000 0.446 256 A N -0.502 122.310 122.820 -0.012 0.000 1.902 256 A HA -0.227 4.088 4.320 -0.007 0.000 0.217 256 A C 2.110 179.707 177.584 0.022 0.000 1.181 256 A CA 1.669 53.705 52.037 -0.002 0.000 0.623 256 A CB -0.574 18.426 19.000 -0.000 0.000 0.818 256 A HN 0.660 nan 8.150 nan 0.000 0.443 257 Q N -0.697 119.118 119.800 0.024 0.000 2.167 257 Q HA -0.087 4.249 4.340 -0.007 0.000 0.202 257 Q C 1.956 178.047 176.000 0.152 0.000 0.970 257 Q CA 1.056 56.894 55.803 0.058 0.000 0.855 257 Q CB -0.225 28.516 28.738 0.005 0.000 0.911 257 Q HN 0.599 nan 8.270 nan 0.000 0.438 258 I N 0.621 121.267 120.570 0.127 0.000 2.202 258 I HA -0.190 3.975 4.170 -0.007 0.000 0.242 258 I C 2.556 178.753 176.117 0.133 0.000 1.091 258 I CA 1.163 62.568 61.300 0.175 0.000 1.368 258 I CB -1.335 36.731 38.000 0.110 0.000 1.058 258 I HN 0.170 nan 8.210 nan 0.000 0.410 259 V N -0.732 119.229 119.914 0.078 0.000 2.515 259 V HA -0.172 3.944 4.120 -0.007 0.000 0.250 259 V C 2.301 178.491 176.094 0.159 0.000 1.058 259 V CA 1.309 63.670 62.300 0.101 0.000 1.064 259 V CB -0.887 30.955 31.823 0.032 0.000 0.675 259 V HN 0.294 nan 8.190 nan 0.000 0.461 260 L N -0.208 121.064 121.223 0.082 0.000 2.072 260 L HA -0.012 4.324 4.340 -0.007 0.000 0.205 260 L C 2.897 179.742 176.870 -0.042 0.000 1.079 260 L CA 1.819 56.674 54.840 0.024 0.000 0.752 260 L CB -0.593 41.453 42.059 -0.022 0.000 0.906 260 L HN 0.326 nan 8.230 nan 0.000 0.436 261 R N 0.522 120.989 120.500 -0.056 0.000 2.081 261 R HA -0.227 4.109 4.340 -0.007 0.000 0.235 261 R C 2.206 178.432 176.300 -0.123 0.000 1.131 261 R CA 1.580 57.556 56.100 -0.207 0.000 0.960 261 R CB -0.876 29.210 30.300 -0.356 0.000 0.856 261 R HN 0.251 nan 8.270 nan 0.000 0.436 262 F N 1.161 121.038 119.950 -0.122 0.000 2.043 262 F HA -0.264 4.258 4.527 -0.007 0.000 0.297 262 F C 1.752 177.506 175.800 -0.075 0.000 1.121 262 F CA 2.137 60.086 58.000 -0.085 0.000 1.199 262 F CB -0.672 38.306 39.000 -0.036 0.000 0.968 262 F HN 0.107 nan 8.300 nan 0.000 0.478 263 N N 1.132 119.651 118.700 -0.301 0.000 2.142 263 N HA -0.149 4.587 4.740 -0.007 0.000 0.186 263 N C 2.099 177.446 175.510 -0.273 0.000 1.023 263 N CA 1.883 54.696 53.050 -0.395 0.000 0.852 263 N CB -0.570 37.859 38.487 -0.095 0.000 0.998 263 N HN 0.669 nan 8.380 nan 0.000 0.424 264 I N -0.572 119.887 120.570 -0.185 0.000 2.361 264 I HA -0.189 3.977 4.170 -0.007 0.000 0.251 264 I C 2.225 178.243 176.117 -0.164 0.000 1.133 264 I CA 1.338 62.551 61.300 -0.144 0.000 1.413 264 I CB -0.438 37.478 38.000 -0.140 0.000 1.073 264 I HN 0.028 nan 8.210 nan 0.000 0.424 265 Q N 2.206 121.874 119.800 -0.219 0.000 2.291 265 Q HA -0.125 4.211 4.340 -0.007 0.000 0.205 265 Q C 1.789 177.671 176.000 -0.197 0.000 0.970 265 Q CA 1.238 56.920 55.803 -0.201 0.000 0.876 265 Q CB 0.045 28.653 28.738 -0.217 0.000 0.935 265 Q HN 0.717 nan 8.270 nan 0.000 0.455 266 R N -1.732 118.609 120.500 -0.264 0.000 2.609 266 R HA 0.307 4.643 4.340 -0.007 0.000 0.326 266 R C 0.619 176.817 176.300 -0.170 0.000 1.090 266 R CA 0.447 56.406 56.100 -0.235 0.000 1.072 266 R CB 0.127 30.221 30.300 -0.344 0.000 1.330 266 R HN 0.164 nan 8.270 nan 0.000 0.572 267 G N 0.546 109.268 108.800 -0.130 0.000 2.148 267 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.254 267 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.254 267 G C -0.042 174.817 174.900 -0.069 0.000 0.981 267 G CA 0.202 45.253 45.100 -0.082 0.000 0.670 267 G HN 0.229 nan 8.290 nan 0.000 0.528 268 V N 1.162 121.019 119.914 -0.096 0.000 2.394 268 V HA 0.504 4.620 4.120 -0.007 0.000 0.282 268 V C 1.015 177.096 176.094 -0.021 0.000 1.031 268 V CA -0.805 61.460 62.300 -0.058 0.000 0.881 268 V CB 1.744 33.512 31.823 -0.092 0.000 0.982 268 V HN 0.246 nan 8.190 nan 0.000 0.451 269 V N 6.142 126.072 119.914 0.027 0.000 2.715 269 V HA 0.286 4.402 4.120 -0.007 0.000 0.299 269 V C 0.180 176.321 176.094 0.079 0.000 1.054 269 V CA -0.107 62.233 62.300 0.067 0.000 1.077 269 V CB 1.468 33.358 31.823 0.112 0.000 0.972 269 V HN 0.761 nan 8.190 nan 0.000 0.484 270 V N 4.072 124.029 119.914 0.072 0.000 2.540 270 V HA 0.686 4.802 4.120 -0.007 0.000 0.302 270 V C -0.292 175.849 176.094 0.078 0.000 1.035 270 V CA -0.676 61.671 62.300 0.079 0.000 0.873 270 V CB 1.661 33.514 31.823 0.050 0.000 0.992 270 V HN 0.784 nan 8.190 nan 0.000 0.428 271 I N 1.657 122.292 120.570 0.108 0.000 2.934 271 I HA 0.531 4.697 4.170 -0.007 0.000 0.312 271 I C -2.459 173.744 176.117 0.143 0.000 1.342 271 I CA -1.915 59.440 61.300 0.090 0.000 0.946 271 I CB 1.043 39.096 38.000 0.089 0.000 2.034 271 I HN 0.405 nan 8.210 nan 0.000 0.604 272 P HA 0.010 nan 4.420 nan 0.000 0.268 272 P C -0.625 176.759 177.300 0.140 0.000 1.205 272 P CA 0.041 63.226 63.100 0.142 0.000 0.771 272 P CB 1.250 33.032 31.700 0.138 0.000 0.858 273 K N 2.183 122.637 120.400 0.090 0.000 2.185 273 K HA 0.449 4.765 4.320 -0.007 0.000 0.269 273 K C -1.129 175.471 176.600 0.000 0.000 0.987 273 K CA -0.448 55.864 56.287 0.041 0.000 0.865 273 K CB 0.876 33.358 32.500 -0.029 0.000 1.090 273 K HN 0.448 nan 8.250 nan 0.000 0.450 274 S N 4.925 120.654 115.700 0.048 0.000 2.592 274 S HA 0.467 4.933 4.470 -0.007 0.000 0.275 274 S C -0.745 174.030 174.600 0.292 0.000 1.169 274 S CA -0.630 57.614 58.200 0.073 0.000 0.958 274 S CB 0.419 63.669 63.200 0.083 0.000 1.095 274 S HN 0.586 nan 8.310 nan 0.000 0.471 275 F N 3.298 123.227 119.950 -0.035 0.000 2.684 275 F HA 0.337 4.860 4.527 -0.007 0.000 0.298 275 F C 1.057 176.835 175.800 -0.037 0.000 1.120 275 F CA -0.636 57.337 58.000 -0.046 0.000 1.332 275 F CB 0.449 39.419 39.000 -0.051 0.000 0.986 275 F HN 0.470 nan 8.300 nan 0.000 0.524 276 N N 1.766 120.555 118.700 0.149 0.000 2.407 276 N HA 0.102 4.837 4.740 -0.007 0.000 0.277 276 N C 0.713 176.256 175.510 0.054 0.000 0.995 276 N CA -0.226 52.871 53.050 0.078 0.000 0.903 276 N CB 1.843 40.365 38.487 0.058 0.000 1.218 276 N HN 0.198 nan 8.380 nan 0.000 0.487 277 L N 4.245 125.487 121.223 0.032 0.000 1.991 277 L HA -0.222 4.114 4.340 -0.007 0.000 0.221 277 L C 1.860 178.755 176.870 0.040 0.000 1.079 277 L CA 2.072 56.926 54.840 0.023 0.000 0.778 277 L CB -0.337 41.730 42.059 0.014 0.000 0.893 277 L HN 0.607 nan 8.230 nan 0.000 0.437 278 E N -0.239 119.986 120.200 0.041 0.000 2.077 278 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 278 E C 2.378 179.017 176.600 0.065 0.000 0.989 278 E CA 1.320 57.750 56.400 0.049 0.000 0.800 278 E CB -0.359 29.363 29.700 0.037 0.000 0.746 278 E HN 0.580 nan 8.360 nan 0.000 0.452 279 R N 0.195 120.732 120.500 0.061 0.000 2.148 279 R HA 0.069 4.405 4.340 -0.007 0.000 0.223 279 R C 2.529 178.896 176.300 0.112 0.000 1.088 279 R CA 0.596 56.739 56.100 0.072 0.000 0.985 279 R CB -0.240 30.091 30.300 0.053 0.000 0.880 279 R HN 0.192 nan 8.270 nan 0.000 0.451 280 I N 0.987 121.622 120.570 0.109 0.000 2.226 280 I HA -0.285 3.881 4.170 -0.007 0.000 0.245 280 I C 2.114 178.392 176.117 0.267 0.000 1.100 280 I CA 1.477 62.861 61.300 0.139 0.000 1.374 280 I CB -0.149 37.861 38.000 0.016 0.000 1.057 280 I HN 0.123 nan 8.210 nan 0.000 0.413 281 K N 0.478 120.996 120.400 0.198 0.000 2.062 281 K HA -0.213 4.103 4.320 -0.007 0.000 0.205 281 K C 2.048 178.788 176.600 0.233 0.000 1.051 281 K CA 1.365 57.794 56.287 0.236 0.000 0.941 281 K CB -0.191 32.401 32.500 0.153 0.000 0.719 281 K HN 0.313 nan 8.250 nan 0.000 0.440 282 E N 1.392 121.685 120.200 0.156 0.000 2.070 282 E HA -0.245 4.101 4.350 -0.007 0.000 0.197 282 E C 1.498 178.167 176.600 0.114 0.000 1.004 282 E CA 1.482 57.947 56.400 0.109 0.000 0.805 282 E CB 0.020 29.762 29.700 0.069 0.000 0.744 282 E HN 0.192 nan 8.360 nan 0.000 0.451 283 N N -0.237 118.558 118.700 0.159 0.000 2.364 283 N HA -0.143 4.593 4.740 -0.007 0.000 0.183 283 N C 1.338 176.909 175.510 0.102 0.000 1.022 283 N CA 0.810 53.944 53.050 0.141 0.000 0.883 283 N CB -0.364 38.248 38.487 0.208 0.000 0.965 283 N HN 0.260 nan 8.380 nan 0.000 0.438 284 F N 1.733 121.676 119.950 -0.011 0.000 2.512 284 F HA 0.099 4.622 4.527 -0.006 0.000 0.296 284 F C 0.610 176.337 175.800 -0.122 0.000 1.110 284 F CA 0.309 58.213 58.000 -0.160 0.000 1.446 284 F CB 0.112 39.056 39.000 -0.093 0.000 1.092 284 F HN -0.138 nan 8.300 nan 0.000 0.554 285 Q N 2.255 122.041 119.800 -0.024 0.000 3.223 285 Q HA 0.131 4.467 4.340 -0.007 0.000 0.299 285 Q C 0.704 176.626 176.000 -0.129 0.000 1.385 285 Q CA 0.387 56.154 55.803 -0.061 0.000 0.942 285 Q CB -1.095 27.669 28.738 0.042 0.000 1.748 285 Q HN 0.709 nan 8.270 nan 0.000 0.523 286 I N -4.800 115.501 120.570 -0.450 0.000 3.817 286 I HA 0.271 4.437 4.170 -0.007 0.000 0.325 286 I C -0.193 175.509 176.117 -0.692 0.000 1.550 286 I CA -0.231 60.823 61.300 -0.410 0.000 1.100 286 I CB 0.118 37.788 38.000 -0.550 0.000 1.216 286 I HN -0.102 nan 8.210 nan 0.000 0.481 287 F N 1.724 121.568 119.950 -0.176 0.000 2.682 287 F HA 0.186 4.709 4.527 -0.007 0.000 0.308 287 F C 1.603 177.356 175.800 -0.078 0.000 1.093 287 F CA -0.378 57.506 58.000 -0.194 0.000 1.244 287 F CB 0.136 38.985 39.000 -0.252 0.000 1.052 287 F HN 0.184 nan 8.300 nan 0.000 0.573 288 D N 0.297 120.798 120.400 0.168 0.000 2.340 288 D HA 0.048 4.684 4.640 -0.007 0.000 0.217 288 D C 0.196 176.644 176.300 0.246 0.000 1.081 288 D CA 0.285 54.390 54.000 0.175 0.000 0.842 288 D CB -0.295 40.593 40.800 0.147 0.000 0.934 288 D HN 0.251 nan 8.370 nan 0.000 0.511 289 F N -0.249 119.645 119.950 -0.093 0.000 2.779 289 F HA 0.660 5.183 4.527 -0.007 0.000 0.316 289 F C -1.395 174.266 175.800 -0.231 0.000 1.164 289 F CA -1.403 56.499 58.000 -0.163 0.000 0.924 289 F CB 1.042 39.895 39.000 -0.246 0.000 1.348 289 F HN -0.124 nan 8.300 nan 0.000 0.467 290 S N 0.713 116.061 115.700 -0.586 0.000 2.638 290 S HA 0.842 5.308 4.470 -0.007 0.000 0.274 290 S C -1.731 172.545 174.600 -0.539 0.000 1.157 290 S CA -1.011 56.805 58.200 -0.641 0.000 0.826 290 S CB 1.782 64.805 63.200 -0.294 0.000 1.139 290 S HN 0.904 nan 8.310 nan 0.000 0.474 291 L N 2.173 123.186 121.223 -0.351 0.000 2.309 291 L HA 0.563 4.899 4.340 -0.007 0.000 0.282 291 L C 0.876 177.738 176.870 -0.014 0.000 1.036 291 L CA -0.774 53.992 54.840 -0.124 0.000 0.806 291 L CB 1.992 44.025 42.059 -0.044 0.000 1.220 291 L HN 1.016 nan 8.230 nan 0.000 0.429 292 T N -2.292 112.315 114.554 0.088 0.000 2.813 292 T HA 0.086 4.431 4.350 -0.007 0.000 0.297 292 T C 0.995 175.727 174.700 0.053 0.000 1.036 292 T CA -0.695 61.449 62.100 0.074 0.000 1.044 292 T CB 1.017 69.948 68.868 0.105 0.000 0.993 292 T HN 0.523 nan 8.240 nan 0.000 0.535 293 E N 0.326 120.548 120.200 0.037 0.000 2.160 293 E HA -0.161 4.185 4.350 -0.007 0.000 0.195 293 E C 1.898 178.525 176.600 0.044 0.000 0.991 293 E CA 1.258 57.677 56.400 0.031 0.000 0.810 293 E CB -0.301 29.410 29.700 0.018 0.000 0.742 293 E HN 0.933 nan 8.360 nan 0.000 0.466 294 E N 1.020 121.249 120.200 0.048 0.000 2.047 294 E HA -0.189 4.157 4.350 -0.007 0.000 0.191 294 E C 1.652 178.288 176.600 0.059 0.000 0.987 294 E CA 0.985 57.413 56.400 0.047 0.000 0.799 294 E CB 0.104 29.831 29.700 0.044 0.000 0.752 294 E HN 0.321 nan 8.360 nan 0.000 0.449 295 E N -0.127 120.121 120.200 0.081 0.000 2.150 295 E HA -0.172 4.174 4.350 -0.007 0.000 0.193 295 E C 2.143 178.801 176.600 0.097 0.000 0.985 295 E CA 0.840 57.297 56.400 0.095 0.000 0.814 295 E CB -0.031 29.756 29.700 0.145 0.000 0.752 295 E HN 0.323 nan 8.360 nan 0.000 0.466 296 M N 0.826 120.495 119.600 0.115 0.000 2.159 296 M HA -0.127 4.349 4.480 -0.007 0.000 0.263 296 M C 1.934 178.329 176.300 0.157 0.000 1.063 296 M CA 1.521 56.933 55.300 0.186 0.000 1.110 296 M CB -0.580 32.100 32.600 0.133 0.000 1.374 296 M HN -0.006 nan 8.290 nan 0.000 0.411 297 K N -0.015 120.438 120.400 0.089 0.000 2.097 297 K HA -0.141 4.175 4.320 -0.007 0.000 0.205 297 K C 1.578 178.198 176.600 0.033 0.000 1.050 297 K CA 1.057 57.379 56.287 0.059 0.000 0.938 297 K CB -0.087 32.436 32.500 0.038 0.000 0.718 297 K HN 0.260 nan 8.250 nan 0.000 0.442 298 D N 1.043 121.459 120.400 0.026 0.000 2.097 298 D HA -0.150 4.485 4.640 -0.007 0.000 0.195 298 D C 1.870 178.147 176.300 -0.040 0.000 0.989 298 D CA 1.005 55.007 54.000 0.003 0.000 0.827 298 D CB -0.055 40.754 40.800 0.015 0.000 0.966 298 D HN 0.079 nan 8.370 nan 0.000 0.456 299 I N 1.300 121.817 120.570 -0.089 0.000 2.252 299 I HA -0.171 3.995 4.170 -0.007 0.000 0.245 299 I C 2.164 178.097 176.117 -0.308 0.000 1.102 299 I CA 1.026 62.150 61.300 -0.293 0.000 1.385 299 I CB -1.058 36.572 38.000 -0.616 0.000 1.064 299 I HN 0.095 nan 8.210 nan 0.000 0.414 300 E N 1.197 121.324 120.200 -0.121 0.000 2.118 300 E HA -0.169 4.177 4.350 -0.007 0.000 0.195 300 E C 2.197 178.783 176.600 -0.024 0.000 0.992 300 E CA 1.330 57.729 56.400 -0.002 0.000 0.804 300 E CB -0.152 29.609 29.700 0.101 0.000 0.741 300 E HN 0.481 nan 8.360 nan 0.000 0.458 301 A N 0.870 123.676 122.820 -0.023 0.000 2.172 301 A HA -0.075 4.240 4.320 -0.007 0.000 0.216 301 A C 1.963 179.540 177.584 -0.012 0.000 1.154 301 A CA 0.623 52.651 52.037 -0.016 0.000 0.701 301 A CB -0.382 18.612 19.000 -0.010 0.000 0.789 301 A HN 0.148 nan 8.150 nan 0.000 0.465 302 L N -0.510 120.708 121.223 -0.008 0.000 2.478 302 L HA -0.019 4.316 4.340 -0.007 0.000 0.223 302 L C 0.832 177.757 176.870 0.091 0.000 1.140 302 L CA -0.190 54.686 54.840 0.060 0.000 0.842 302 L CB -0.655 41.473 42.059 0.115 0.000 0.953 302 L HN 0.381 nan 8.230 nan 0.000 0.452 303 N N 1.490 120.212 118.700 0.037 0.000 2.365 303 N HA -0.108 4.628 4.740 -0.007 0.000 0.265 303 N C 0.685 176.185 175.510 -0.017 0.000 1.288 303 N CA 0.757 53.820 53.050 0.021 0.000 0.869 303 N CB 0.560 39.016 38.487 -0.051 0.000 1.071 303 N HN 0.103 nan 8.380 nan 0.000 0.480 304 K N 2.180 122.574 120.400 -0.011 0.000 2.354 304 K HA 0.068 4.384 4.320 -0.007 0.000 0.194 304 K C 0.100 176.693 176.600 -0.011 0.000 1.045 304 K CA -0.013 56.234 56.287 -0.067 0.000 1.026 304 K CB 0.145 32.538 32.500 -0.179 0.000 0.866 304 K HN 0.715 nan 8.250 nan 0.000 0.530 305 N N 0.775 119.506 118.700 0.050 0.000 2.780 305 N HA -0.149 4.587 4.740 -0.007 0.000 0.248 305 N C -1.764 173.912 175.510 0.276 0.000 1.102 305 N CA 0.385 53.512 53.050 0.127 0.000 0.697 305 N CB -1.152 37.344 38.487 0.016 0.000 1.028 305 N HN -0.062 nan 8.380 nan 0.000 0.554 306 V N 1.340 121.403 119.914 0.248 0.000 2.483 306 V HA 0.451 4.567 4.120 -0.007 0.000 0.297 306 V C 0.568 176.497 176.094 -0.275 0.000 1.027 306 V CA -0.718 61.560 62.300 -0.037 0.000 0.855 306 V CB 1.702 33.435 31.823 -0.149 0.000 0.995 306 V HN 0.179 nan 8.190 nan 0.000 0.424 307 R N 3.101 123.286 120.500 -0.524 0.000 2.441 307 R HA 0.427 4.763 4.340 -0.007 0.000 0.284 307 R C 0.260 176.345 176.300 -0.358 0.000 1.070 307 R CA -0.180 55.499 56.100 -0.702 0.000 1.047 307 R CB 0.984 30.801 30.300 -0.806 0.000 1.016 307 R HN 0.666 nan 8.270 nan 0.000 0.477 308 F N 0.592 120.475 119.950 -0.111 0.000 2.416 308 F HA 0.028 4.550 4.527 -0.007 0.000 0.296 308 F C 0.816 176.564 175.800 -0.087 0.000 1.099 308 F CA 0.149 58.101 58.000 -0.080 0.000 1.427 308 F CB 0.739 39.700 39.000 -0.065 0.000 1.079 308 F HN 0.145 nan 8.300 nan 0.000 0.536 309 V N 1.013 121.015 119.914 0.147 0.000 2.257 309 V HA 0.134 4.250 4.120 -0.007 0.000 0.269 309 V C 0.168 176.363 176.094 0.168 0.000 1.040 309 V CA -0.277 62.160 62.300 0.228 0.000 0.813 309 V CB 0.784 32.885 31.823 0.462 0.000 1.065 309 V HN 0.227 nan 8.190 nan 0.000 0.457 310 E N 3.536 123.841 120.200 0.176 0.000 2.251 310 E HA 0.251 4.597 4.350 -0.007 0.000 0.194 310 E C 0.478 177.328 176.600 0.416 0.000 0.964 310 E CA 0.047 56.596 56.400 0.248 0.000 0.868 310 E CB 0.271 30.055 29.700 0.140 0.000 0.828 310 E HN 0.619 nan 8.360 nan 0.000 0.481 311 L N 1.458 122.829 121.223 0.246 0.000 3.660 311 L HA -0.255 4.081 4.340 -0.007 0.000 0.440 311 L C 0.904 177.811 176.870 0.062 0.000 1.262 311 L CA -0.314 54.569 54.840 0.073 0.000 0.837 311 L CB -1.700 40.521 42.059 0.269 0.000 1.689 311 L HN 0.258 nan 8.230 nan 0.000 0.890 312 L N -0.173 121.055 121.223 0.008 0.000 2.191 312 L HA -0.201 4.134 4.340 -0.007 0.000 0.212 312 L C 2.621 179.399 176.870 -0.153 0.000 1.103 312 L CA 1.797 56.609 54.840 -0.047 0.000 0.769 312 L CB -0.374 41.678 42.059 -0.011 0.000 0.908 312 L HN 0.715 nan 8.230 nan 0.000 0.438 313 M N -2.280 117.146 119.600 -0.289 0.000 2.632 313 M HA -0.144 4.332 4.480 -0.007 0.000 0.256 313 M C 0.732 176.842 176.300 -0.318 0.000 1.080 313 M CA 1.458 56.561 55.300 -0.329 0.000 1.084 313 M CB -0.587 31.740 32.600 -0.456 0.000 1.439 313 M HN 0.284 nan 8.290 nan 0.000 0.509 314 W N 2.354 123.558 121.300 -0.160 0.000 2.846 314 W HA 0.309 4.965 4.660 -0.007 0.000 0.391 314 W C 1.792 178.196 176.519 -0.191 0.000 1.011 314 W CA -0.428 56.862 57.345 -0.092 0.000 1.832 314 W CB -0.668 28.771 29.460 -0.035 0.000 1.151 314 W HN 0.473 nan 8.180 nan 0.000 0.582 315 R N 1.357 121.639 120.500 -0.364 0.000 2.293 315 R HA -0.129 4.207 4.340 -0.007 0.000 0.219 315 R C 0.909 177.101 176.300 -0.180 0.000 1.091 315 R CA 1.884 57.412 56.100 -0.954 0.000 1.004 315 R CB -0.690 29.185 30.300 -0.708 0.000 0.865 315 R HN 0.039 nan 8.270 nan 0.000 0.469 316 D N -0.298 120.142 120.400 0.067 0.000 2.339 316 D HA -0.109 4.527 4.640 -0.007 0.000 0.217 316 D C 0.167 176.604 176.300 0.227 0.000 1.050 316 D CA -0.072 54.036 54.000 0.180 0.000 0.856 316 D CB -0.458 40.470 40.800 0.214 0.000 0.922 316 D HN 0.254 nan 8.370 nan 0.000 0.518 317 H N 1.594 120.702 119.070 0.065 0.000 2.764 317 H HA 0.111 4.662 4.556 -0.007 0.000 0.341 317 H C -1.615 173.698 175.328 -0.025 0.000 1.072 317 H CA -1.144 54.799 56.048 -0.176 0.000 1.444 317 H CB 1.883 31.323 29.762 -0.537 0.000 1.458 317 H HN -0.196 nan 8.280 nan 0.000 0.572 318 P HA -0.117 nan 4.420 nan 0.000 0.219 318 P C 0.405 177.792 177.300 0.146 0.000 1.146 318 P CA 1.191 64.305 63.100 0.023 0.000 0.808 318 P CB 0.429 32.070 31.700 -0.097 0.000 0.779 319 E N -2.077 118.335 120.200 0.353 0.000 2.496 319 E HA 0.066 4.412 4.350 -0.007 0.000 0.200 319 E C -0.279 176.252 176.600 -0.116 0.000 1.016 319 E CA -0.687 55.742 56.400 0.048 0.000 0.962 319 E CB -0.669 28.988 29.700 -0.073 0.000 1.071 319 E HN 0.379 nan 8.360 nan 0.000 0.457 320 Y N 3.728 123.951 120.300 -0.128 0.000 2.677 320 Y HA 0.004 4.549 4.550 -0.007 0.000 0.335 320 Y C -1.125 174.565 175.900 -0.349 0.000 1.162 320 Y CA -1.183 56.739 58.100 -0.297 0.000 1.483 320 Y CB 0.909 39.219 38.460 -0.250 0.000 1.209 320 Y HN -0.007 nan 8.280 nan 0.000 0.528 321 P HA -0.138 nan 4.420 nan 0.000 0.229 321 P C 0.559 177.613 177.300 -0.410 0.000 1.160 321 P CA 1.300 64.000 63.100 -0.667 0.000 0.777 321 P CB -0.043 31.260 31.700 -0.661 0.000 0.814 322 F N -1.563 117.918 119.950 -0.781 0.000 2.732 322 F HA 0.119 4.642 4.527 -0.007 0.000 0.303 322 F C 2.315 178.118 175.800 0.006 0.000 1.110 322 F CA -0.514 57.276 58.000 -0.350 0.000 1.355 322 F CB -0.386 38.400 39.000 -0.358 0.000 1.081 322 F HN -0.023 nan 8.300 nan 0.000 0.565 323 H N -0.010 119.235 119.070 0.293 0.000 2.403 323 H HA 0.003 4.555 4.556 -0.007 0.000 0.298 323 H C 0.577 175.997 175.328 0.152 0.000 1.059 323 H CA 0.669 56.877 56.048 0.266 0.000 1.363 323 H CB -0.285 29.614 29.762 0.230 0.000 1.410 323 H HN 0.131 nan 8.280 nan 0.000 0.528 324 D N 0.609 121.139 120.400 0.216 0.000 2.361 324 D HA -0.061 4.575 4.640 -0.007 0.000 0.239 324 D C 1.583 177.957 176.300 0.122 0.000 1.200 324 D CA 0.022 54.083 54.000 0.101 0.000 0.915 324 D CB 1.016 41.805 40.800 -0.017 0.000 1.170 324 D HN 0.304 nan 8.370 nan 0.000 0.444 325 E N 0.105 120.363 120.200 0.096 0.000 2.118 325 E HA -0.178 4.168 4.350 -0.007 0.000 0.195 325 E C -0.239 176.526 176.600 0.275 0.000 0.992 325 E CA 1.217 57.723 56.400 0.178 0.000 0.804 325 E CB 0.194 30.023 29.700 0.214 0.000 0.741 325 E HN 0.584 nan 8.360 nan 0.000 0.458 326 Y N 0.000 120.314 120.300 0.023 0.000 2.660 326 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 326 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 326 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758