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 1seq_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLKL ScAASGFTFS TYTMSWARQT PEKKLEWVAY DATA SEQUENCE IKGGGSTYYP DTVKGRFTIS RDNAKNTLYL QLKSEDTALY YcARGAMFGM DATA SEQUENCE DRWGQGTSVT VSSAATTPPS VYPLAPGSXX QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL KSDLYTLSSS VTVPSSVWPS ETVTcNVAHP DATA SEQUENCE ASSTTVDKKI VPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.634 176.600 0.057 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 V N 1.184 121.127 119.914 0.047 0.000 2.529 2 V HA 0.342 4.461 4.120 -0.000 0.000 0.292 2 V C 0.188 176.319 176.094 0.062 0.000 1.028 2 V CA 0.345 62.691 62.300 0.078 0.000 1.074 2 V CB 0.124 31.879 31.823 -0.114 0.000 0.958 2 V HN 0.623 nan 8.190 nan 0.000 0.481 3 K N 5.052 125.526 120.400 0.124 0.000 2.513 3 K HA 0.673 4.993 4.320 -0.000 0.000 0.251 3 K C -1.565 175.090 176.600 0.091 0.000 0.939 3 K CA -0.371 55.961 56.287 0.074 0.000 0.793 3 K CB 1.490 34.017 32.500 0.046 0.000 1.241 3 K HN 0.579 nan 8.250 nan 0.000 0.431 4 L N 3.952 125.209 121.223 0.056 0.000 2.362 4 L HA 0.653 4.993 4.340 -0.000 0.000 0.275 4 L C -0.960 175.924 176.870 0.022 0.000 0.998 4 L CA -1.366 53.493 54.840 0.032 0.000 0.820 4 L CB 2.120 44.184 42.059 0.008 0.000 1.270 4 L HN 0.268 nan 8.230 nan 0.000 0.415 5 V N 2.168 122.083 119.914 0.001 0.000 2.409 5 V HA 0.310 4.430 4.120 -0.000 0.000 0.290 5 V C -0.393 175.722 176.094 0.035 0.000 1.017 5 V CA -0.755 61.559 62.300 0.023 0.000 0.841 5 V CB 1.664 33.493 31.823 0.010 0.000 1.003 5 V HN 0.678 nan 8.190 nan 0.000 0.426 6 E N 2.678 122.930 120.200 0.086 0.000 2.319 6 E HA 0.743 5.093 4.350 -0.000 0.000 0.268 6 E C 0.064 176.735 176.600 0.118 0.000 1.050 6 E CA -0.205 56.287 56.400 0.154 0.000 0.878 6 E CB 1.526 31.383 29.700 0.261 0.000 1.066 6 E HN 0.861 nan 8.360 nan 0.000 0.406 7 S N -0.351 115.423 115.700 0.125 0.000 2.625 7 S HA 0.726 5.196 4.470 -0.000 0.000 0.271 7 S C 0.531 175.159 174.600 0.048 0.000 1.161 7 S CA -0.393 57.847 58.200 0.066 0.000 0.820 7 S CB 1.550 64.777 63.200 0.044 0.000 1.137 7 S HN 0.979 nan 8.310 nan 0.000 0.470 8 G N -0.299 108.502 108.800 0.003 0.000 2.218 8 G HA2 0.051 4.010 3.960 -0.000 0.000 0.216 8 G HA3 0.051 4.010 3.960 -0.000 0.000 0.216 8 G C 0.723 175.576 174.900 -0.079 0.000 0.994 8 G CA 0.116 45.195 45.100 -0.036 0.000 0.637 8 G HN 1.618 nan 8.290 nan 0.000 0.505 9 G N -0.040 108.720 108.800 -0.067 0.000 2.664 9 G HA2 0.678 4.638 3.960 -0.000 0.000 0.242 9 G HA3 0.678 4.638 3.960 -0.000 0.000 0.242 9 G C 0.582 175.427 174.900 -0.091 0.000 1.225 9 G CA 0.953 45.999 45.100 -0.089 0.000 0.849 9 G HN 1.671 nan 8.290 nan 0.000 0.581 10 G N -1.033 107.708 108.800 -0.099 0.000 2.321 10 G HA2 0.501 4.461 3.960 -0.000 0.000 0.296 10 G HA3 0.501 4.461 3.960 -0.000 0.000 0.296 10 G C -1.755 173.092 174.900 -0.088 0.000 1.287 10 G CA -0.665 44.376 45.100 -0.098 0.000 0.846 10 G HN 1.148 nan 8.290 nan 0.000 0.508 11 L N 0.592 121.769 121.223 -0.077 0.000 2.292 11 L HA 0.807 5.147 4.340 -0.000 0.000 0.284 11 L C -0.432 176.427 176.870 -0.018 0.000 1.065 11 L CA -0.509 54.306 54.840 -0.042 0.000 0.806 11 L CB 1.359 43.404 42.059 -0.022 0.000 1.175 11 L HN 0.486 nan 8.230 nan 0.000 0.431 12 V N 4.370 124.284 119.914 0.000 0.000 2.841 12 V HA 0.442 4.561 4.120 -0.000 0.000 0.310 12 V C -0.314 175.798 176.094 0.029 0.000 1.090 12 V CA -0.868 61.430 62.300 -0.003 0.000 0.930 12 V CB 1.796 33.598 31.823 -0.036 0.000 1.014 12 V HN 0.776 nan 8.190 nan 0.000 0.425 13 Q N 2.737 122.553 119.800 0.025 0.000 2.354 13 Q HA 0.294 4.633 4.340 -0.000 0.000 0.244 13 Q C -2.434 173.583 176.000 0.029 0.000 0.969 13 Q CA -1.590 54.235 55.803 0.036 0.000 0.885 13 Q CB 0.684 29.438 28.738 0.027 0.000 1.241 13 Q HN 0.437 nan 8.270 nan 0.000 0.461 14 P HA -0.069 nan 4.420 nan 0.000 0.264 14 P C 0.378 177.691 177.300 0.021 0.000 1.193 14 P CA 1.166 64.286 63.100 0.034 0.000 0.763 14 P CB 0.384 32.105 31.700 0.035 0.000 0.810 15 G N 1.837 110.649 108.800 0.020 0.000 2.195 15 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.246 15 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.246 15 G C 0.653 175.553 174.900 0.000 0.000 0.984 15 G CA -0.158 44.949 45.100 0.010 0.000 0.633 15 G HN 0.870 nan 8.290 nan 0.000 0.525 16 G N -0.424 108.373 108.800 -0.004 0.000 2.563 16 G HA2 0.600 4.560 3.960 -0.000 0.000 0.283 16 G HA3 0.600 4.560 3.960 -0.000 0.000 0.283 16 G C -0.029 174.846 174.900 -0.042 0.000 1.309 16 G CA 0.725 45.812 45.100 -0.021 0.000 1.022 16 G HN 0.922 nan 8.290 nan 0.000 0.501 17 S N -1.524 114.137 115.700 -0.065 0.000 2.568 17 S HA 0.709 5.179 4.470 -0.000 0.000 0.293 17 S C -1.360 173.159 174.600 -0.135 0.000 1.089 17 S CA -0.367 57.771 58.200 -0.104 0.000 0.945 17 S CB 1.841 64.986 63.200 -0.092 0.000 1.077 17 S HN 0.609 nan 8.310 nan 0.000 0.485 18 L N 2.092 123.195 121.223 -0.200 0.000 2.545 18 L HA 0.572 4.912 4.340 -0.000 0.000 0.258 18 L C -1.438 175.266 176.870 -0.276 0.000 0.942 18 L CA -0.287 54.421 54.840 -0.220 0.000 0.855 18 L CB 1.919 43.829 42.059 -0.247 0.000 1.374 18 L HN 0.644 nan 8.230 nan 0.000 0.411 19 K N 4.680 124.951 120.400 -0.216 0.000 2.358 19 K HA 0.703 5.023 4.320 -0.000 0.000 0.260 19 K C -1.559 174.940 176.600 -0.168 0.000 0.956 19 K CA -0.533 55.631 56.287 -0.204 0.000 0.834 19 K CB 0.956 33.375 32.500 -0.134 0.000 1.102 19 K HN 0.678 nan 8.250 nan 0.000 0.431 20 L N 2.280 123.356 121.223 -0.246 0.000 2.343 20 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 20 L C -0.117 176.815 176.870 0.104 0.000 1.056 20 L CA -0.806 53.931 54.840 -0.173 0.000 0.804 20 L CB 1.891 43.654 42.059 -0.493 0.000 1.203 20 L HN 0.631 nan 8.230 nan 0.000 0.440 21 S N 0.210 116.040 115.700 0.215 0.000 2.600 21 S HA 0.551 5.020 4.470 -0.000 0.000 0.300 21 S C -1.188 173.554 174.600 0.237 0.000 1.087 21 S CA -0.585 57.752 58.200 0.228 0.000 0.965 21 S CB 2.185 65.484 63.200 0.166 0.000 1.089 21 S HN 0.714 nan 8.310 nan 0.000 0.496 22 c N 2.632 121.259 118.600 0.044 0.000 2.571 22 c HA 0.770 5.340 4.570 -0.000 0.000 0.343 22 c C -0.121 173.864 174.090 -0.175 0.000 1.082 22 c CA -0.449 55.855 56.329 -0.043 0.000 1.339 22 c CB -0.964 41.432 42.510 -0.189 0.000 1.893 22 c HN 0.985 nan 8.230 nan 0.000 0.445 23 A N 4.599 127.334 122.820 -0.143 0.000 2.320 23 A HA 0.797 5.117 4.320 -0.000 0.000 0.287 23 A C 0.298 177.763 177.584 -0.199 0.000 1.181 23 A CA 0.272 52.186 52.037 -0.204 0.000 0.831 23 A CB 0.539 19.462 19.000 -0.129 0.000 1.102 23 A HN 1.835 nan 8.150 nan 0.000 0.513 24 A N 2.383 125.000 122.820 -0.339 0.000 2.340 24 A HA 0.891 5.211 4.320 -0.000 0.000 0.331 24 A C 0.167 177.585 177.584 -0.277 0.000 1.140 24 A CA 0.127 52.021 52.037 -0.237 0.000 0.801 24 A CB 0.975 19.802 19.000 -0.288 0.000 1.234 24 A HN 2.171 nan 8.150 nan 0.000 0.469 25 S N -0.459 115.176 115.700 -0.108 0.000 2.588 25 S HA 0.699 5.169 4.470 -0.000 0.000 0.269 25 S C 0.290 174.924 174.600 0.056 0.000 1.157 25 S CA 0.203 58.328 58.200 -0.125 0.000 0.824 25 S CB 0.993 64.150 63.200 -0.072 0.000 1.126 25 S HN 2.656 nan 8.310 nan 0.000 0.464 26 G N 0.153 108.969 108.800 0.026 0.000 2.157 26 G HA2 0.012 3.972 3.960 -0.000 0.000 0.239 26 G HA3 0.012 3.972 3.960 -0.000 0.000 0.239 26 G C -0.220 174.846 174.900 0.277 0.000 0.982 26 G CA 0.564 45.751 45.100 0.145 0.000 0.650 26 G HN 2.093 nan 8.290 nan 0.000 0.527 27 F N -2.509 117.443 119.950 0.004 0.000 2.741 27 F HA 0.679 5.206 4.527 -0.000 0.000 0.311 27 F C -0.246 175.619 175.800 0.107 0.000 1.149 27 F CA -1.011 57.009 58.000 0.032 0.000 0.930 27 F CB 0.405 39.358 39.000 -0.079 0.000 1.312 27 F HN 0.017 nan 8.300 nan 0.000 0.450 28 T N 3.477 118.147 114.554 0.194 0.000 2.978 28 T HA 0.085 4.434 4.350 -0.000 0.000 0.278 28 T C 0.808 175.624 174.700 0.194 0.000 0.945 28 T CA 0.057 62.230 62.100 0.123 0.000 1.070 28 T CB -0.554 68.424 68.868 0.184 0.000 0.948 28 T HN 0.578 nan 8.240 nan 0.000 0.617 29 F N 3.713 123.470 119.950 -0.322 0.000 2.087 29 F HA -0.254 4.272 4.527 -0.000 0.000 0.299 29 F C 2.537 178.401 175.800 0.106 0.000 1.100 29 F CA 2.232 60.112 58.000 -0.201 0.000 1.226 29 F CB -0.543 38.267 39.000 -0.316 0.000 0.983 29 F HN 0.572 nan 8.300 nan 0.000 0.479 30 S N -1.526 114.229 115.700 0.090 0.000 2.469 30 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 30 S C 1.692 176.282 174.600 -0.016 0.000 0.998 30 S CA 1.266 59.457 58.200 -0.014 0.000 0.957 30 S CB -1.431 61.798 63.200 0.048 0.000 0.764 30 S HN 0.599 nan 8.310 nan 0.000 0.514 31 T N -2.795 111.797 114.554 0.063 0.000 3.086 31 T HA 0.342 4.692 4.350 -0.000 0.000 0.250 31 T C -0.188 174.447 174.700 -0.109 0.000 1.074 31 T CA -0.502 61.588 62.100 -0.017 0.000 0.988 31 T CB -0.451 68.401 68.868 -0.026 0.000 0.988 31 T HN 0.379 nan 8.240 nan 0.000 0.530 32 Y N 2.332 122.632 120.300 0.000 0.000 2.429 32 Y HA 0.499 5.048 4.550 -0.000 0.000 0.342 32 Y C 0.937 176.794 175.900 -0.072 0.000 1.004 32 Y CA -1.108 57.001 58.100 0.015 0.000 1.075 32 Y CB 1.828 40.371 38.460 0.138 0.000 1.214 32 Y HN 0.152 nan 8.280 nan 0.000 0.455 33 T N 1.046 115.690 114.554 0.150 0.000 2.828 33 T HA 0.572 4.921 4.350 -0.000 0.000 0.290 33 T C -0.152 174.627 174.700 0.132 0.000 1.019 33 T CA -0.688 61.459 62.100 0.078 0.000 1.031 33 T CB 0.675 69.634 68.868 0.151 0.000 1.001 33 T HN 0.417 nan 8.240 nan 0.000 0.531 34 M N 0.764 120.428 119.600 0.107 0.000 2.618 34 M HA 0.607 5.087 4.480 -0.000 0.000 0.281 34 M C -0.810 175.604 176.300 0.191 0.000 1.267 34 M CA -0.693 54.665 55.300 0.097 0.000 0.845 34 M CB 2.269 34.889 32.600 0.032 0.000 1.732 34 M HN 0.879 nan 8.290 nan 0.000 0.461 35 S N -0.572 115.162 115.700 0.056 0.000 2.638 35 S HA 0.759 5.229 4.470 -0.000 0.000 0.274 35 S C -2.037 172.492 174.600 -0.118 0.000 1.157 35 S CA -0.741 57.544 58.200 0.142 0.000 0.826 35 S CB 2.021 65.346 63.200 0.207 0.000 1.139 35 S HN 0.651 nan 8.310 nan 0.000 0.474 36 W N 0.527 121.885 121.300 0.096 0.000 2.844 36 W HA 0.785 5.445 4.660 -0.001 0.000 0.340 36 W C -0.091 176.425 176.519 -0.005 0.000 1.093 36 W CA -0.320 57.058 57.345 0.054 0.000 1.212 36 W CB 1.815 31.354 29.460 0.131 0.000 1.422 36 W HN 0.887 nan 8.180 nan 0.000 0.515 37 A N 2.161 125.120 122.820 0.233 0.000 2.583 37 A HA 1.004 5.324 4.320 -0.000 0.000 0.289 37 A C -1.206 176.476 177.584 0.164 0.000 1.151 37 A CA -1.083 51.023 52.037 0.116 0.000 0.695 37 A CB 2.110 20.992 19.000 -0.197 0.000 1.290 37 A HN 0.719 nan 8.150 nan 0.000 0.419 38 R N -0.263 120.297 120.500 0.099 0.000 2.710 38 R HA 0.690 5.030 4.340 -0.000 0.000 0.270 38 R C -1.415 174.910 176.300 0.042 0.000 1.021 38 R CA -0.748 55.247 56.100 -0.175 0.000 0.889 38 R CB 1.435 31.287 30.300 -0.745 0.000 1.243 38 R HN 0.682 nan 8.270 nan 0.000 0.464 39 Q N 1.810 121.578 119.800 -0.053 0.000 2.325 39 Q HA 0.278 4.618 4.340 -0.000 0.000 0.270 39 Q C -0.739 175.252 176.000 -0.015 0.000 1.020 39 Q CA -0.639 55.219 55.803 0.092 0.000 0.785 39 Q CB 2.030 30.914 28.738 0.243 0.000 1.259 39 Q HN 0.781 nan 8.270 nan 0.000 0.452 40 T N 0.832 115.395 114.554 0.015 0.000 2.766 40 T HA 0.271 4.621 4.350 -0.000 0.000 0.295 40 T C -1.835 172.885 174.700 0.034 0.000 1.024 40 T CA -1.274 60.834 62.100 0.013 0.000 1.018 40 T CB 0.563 69.450 68.868 0.031 0.000 1.002 40 T HN 0.440 nan 8.240 nan 0.000 0.532 41 P HA -0.018 nan 4.420 nan 0.000 0.221 41 P C 0.819 178.156 177.300 0.062 0.000 1.145 41 P CA 0.883 64.018 63.100 0.057 0.000 0.795 41 P CB -0.027 31.721 31.700 0.079 0.000 0.775 42 E N -0.736 119.499 120.200 0.058 0.000 2.502 42 E HA -0.000 4.350 4.350 -0.000 0.000 0.194 42 E C 0.479 177.111 176.600 0.055 0.000 1.062 42 E CA 0.208 56.641 56.400 0.056 0.000 0.867 42 E CB -0.238 29.492 29.700 0.051 0.000 0.888 42 E HN -0.046 nan 8.360 nan 0.000 0.510 43 K N -0.508 119.927 120.400 0.059 0.000 3.470 43 K HA -0.202 4.118 4.320 -0.000 0.000 0.305 43 K C -0.075 176.568 176.600 0.073 0.000 1.363 43 K CA 0.550 56.877 56.287 0.066 0.000 0.927 43 K CB -1.960 30.574 32.500 0.057 0.000 1.355 43 K HN 0.219 nan 8.250 nan 0.000 0.466 44 K N 1.257 121.700 120.400 0.070 0.000 2.298 44 K HA 0.347 4.667 4.320 -0.000 0.000 0.280 44 K C 0.065 176.730 176.600 0.108 0.000 1.032 44 K CA -0.309 56.024 56.287 0.077 0.000 0.958 44 K CB 0.520 33.059 32.500 0.065 0.000 0.978 44 K HN 0.068 nan 8.250 nan 0.000 0.472 45 L N 4.064 125.366 121.223 0.132 0.000 2.292 45 L HA 0.331 4.671 4.340 -0.000 0.000 0.284 45 L C -0.268 176.718 176.870 0.193 0.000 1.065 45 L CA -0.261 54.702 54.840 0.205 0.000 0.806 45 L CB 1.322 43.522 42.059 0.234 0.000 1.175 45 L HN 0.709 nan 8.230 nan 0.000 0.431 46 E N 2.002 122.325 120.200 0.205 0.000 2.292 46 E HA 0.162 4.512 4.350 -0.000 0.000 0.272 46 E C -1.651 175.089 176.600 0.233 0.000 0.881 46 E CA -0.804 55.708 56.400 0.187 0.000 0.754 46 E CB 2.477 32.239 29.700 0.103 0.000 1.201 46 E HN 0.423 nan 8.360 nan 0.000 0.425 47 W N 3.862 125.209 121.300 0.078 0.000 2.238 47 W HA 0.268 4.928 4.660 -0.001 0.000 0.321 47 W C -0.408 176.179 176.519 0.114 0.000 1.293 47 W CA -0.087 57.294 57.345 0.061 0.000 1.204 47 W CB 0.778 30.253 29.460 0.025 0.000 1.167 47 W HN 0.338 nan 8.180 nan 0.000 0.553 48 V N 4.513 124.130 119.914 -0.495 0.000 3.013 48 V HA 0.492 4.611 4.120 -0.000 0.000 0.238 48 V C 0.653 176.387 176.094 -0.600 0.000 1.161 48 V CA 0.863 62.935 62.300 -0.381 0.000 1.170 48 V CB -0.423 31.488 31.823 0.147 0.000 0.917 48 V HN 0.758 nan 8.190 nan 0.000 0.478 49 A N -0.981 121.500 122.820 -0.566 0.000 2.597 49 A HA 0.728 5.048 4.320 -0.000 0.000 0.292 49 A C -2.317 175.501 177.584 0.390 0.000 1.057 49 A CA -0.322 51.601 52.037 -0.191 0.000 0.674 49 A CB 1.595 20.680 19.000 0.143 0.000 1.278 49 A HN 0.165 nan 8.150 nan 0.000 0.416 50 Y N 0.671 121.128 120.300 0.262 0.000 2.470 50 Y HA 0.788 5.338 4.550 -0.000 0.000 0.341 50 Y C -0.804 175.249 175.900 0.255 0.000 1.021 50 Y CA -1.007 57.315 58.100 0.369 0.000 1.025 50 Y CB 1.461 40.220 38.460 0.499 0.000 1.266 50 Y HN 0.985 nan 8.280 nan 0.000 0.448 51 I N 4.025 124.606 120.570 0.018 0.000 3.850 51 I HA 0.354 4.524 4.170 -0.000 0.000 0.272 51 I C 0.502 176.469 176.117 -0.250 0.000 1.109 51 I CA -0.919 60.324 61.300 -0.094 0.000 1.282 51 I CB 1.767 39.794 38.000 0.045 0.000 1.337 51 I HN 0.665 nan 8.210 nan 0.000 0.438 52 K N 0.246 120.592 120.400 -0.090 0.000 2.137 52 K HA 0.173 4.493 4.320 -0.000 0.000 0.202 52 K C 1.177 177.720 176.600 -0.094 0.000 1.052 52 K CA 1.215 57.441 56.287 -0.100 0.000 0.961 52 K CB -0.149 32.306 32.500 -0.075 0.000 0.741 52 K HN 0.655 nan 8.250 nan 0.000 0.452 53 G N 0.070 108.837 108.800 -0.054 0.000 3.088 53 G HA2 0.273 4.233 3.960 -0.000 0.000 0.217 53 G HA3 0.273 4.233 3.960 -0.000 0.000 0.217 53 G C 0.896 175.792 174.900 -0.007 0.000 1.159 53 G CA 0.147 45.231 45.100 -0.026 0.000 0.760 53 G HN 0.545 nan 8.290 nan 0.000 0.550 54 G N -0.736 108.055 108.800 -0.014 0.000 2.176 54 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.253 54 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.253 54 G C 1.332 176.236 174.900 0.007 0.000 0.979 54 G CA 0.549 45.657 45.100 0.013 0.000 0.641 54 G HN 1.038 nan 8.290 nan 0.000 0.530 55 G N -0.486 108.310 108.800 -0.007 0.000 2.509 55 G HA2 0.348 4.308 3.960 -0.000 0.000 0.218 55 G HA3 0.348 4.308 3.960 -0.000 0.000 0.218 55 G C 0.617 175.498 174.900 -0.031 0.000 1.124 55 G CA 1.573 46.667 45.100 -0.011 0.000 0.776 55 G HN 1.051 nan 8.290 nan 0.000 0.547 56 S N -0.799 114.872 115.700 -0.049 0.000 2.536 56 S HA 0.635 5.105 4.470 -0.000 0.000 0.287 56 S C -0.433 174.058 174.600 -0.182 0.000 1.101 56 S CA -0.587 57.538 58.200 -0.125 0.000 0.950 56 S CB 2.183 65.350 63.200 -0.056 0.000 1.056 56 S HN 0.450 nan 8.310 nan 0.000 0.481 57 T N 0.249 114.581 114.554 -0.369 0.000 2.909 57 T HA 0.801 5.151 4.350 -0.000 0.000 0.299 57 T C -1.658 172.665 174.700 -0.627 0.000 1.073 57 T CA -0.626 61.284 62.100 -0.317 0.000 0.999 57 T CB 0.914 69.724 68.868 -0.098 0.000 1.098 57 T HN 0.437 nan 8.240 nan 0.000 0.477 58 Y N 0.025 120.219 120.300 -0.177 0.000 2.524 58 Y HA 0.734 5.284 4.550 -0.000 0.000 0.347 58 Y C -1.014 174.737 175.900 -0.249 0.000 1.005 58 Y CA -1.248 56.887 58.100 0.058 0.000 1.025 58 Y CB 2.017 40.734 38.460 0.429 0.000 1.275 58 Y HN 0.787 nan 8.280 nan 0.000 0.460 59 Y N 1.146 121.676 120.300 0.382 0.000 2.597 59 Y HA 0.558 5.107 4.550 -0.000 0.000 0.340 59 Y C -2.697 173.204 175.900 0.002 0.000 1.097 59 Y CA -2.476 55.593 58.100 -0.050 0.000 1.037 59 Y CB 2.055 40.479 38.460 -0.060 0.000 1.305 59 Y HN 0.308 nan 8.280 nan 0.000 0.463 60 P HA 0.147 nan 4.420 nan 0.000 0.279 60 P C -0.356 176.983 177.300 0.064 0.000 1.252 60 P CA -0.237 62.941 63.100 0.130 0.000 0.811 60 P CB 1.491 33.218 31.700 0.046 0.000 1.035 61 D N 0.142 120.591 120.400 0.081 0.000 2.265 61 D HA -0.122 4.517 4.640 -0.000 0.000 0.208 61 D C 1.793 178.066 176.300 -0.045 0.000 0.977 61 D CA 1.793 55.809 54.000 0.026 0.000 0.871 61 D CB -0.697 40.128 40.800 0.041 0.000 0.925 61 D HN 0.522 nan 8.370 nan 0.000 0.485 62 T N -1.519 112.997 114.554 -0.062 0.000 2.881 62 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 62 T C 1.851 176.402 174.700 -0.249 0.000 1.068 62 T CA 1.474 63.504 62.100 -0.118 0.000 1.131 62 T CB -0.226 68.585 68.868 -0.094 0.000 0.871 62 T HN 0.180 nan 8.240 nan 0.000 0.479 63 V N -3.480 116.236 119.914 -0.330 0.000 3.451 63 V HA 0.470 4.590 4.120 -0.000 0.000 0.288 63 V C 0.551 176.374 176.094 -0.451 0.000 1.502 63 V CA -0.883 61.048 62.300 -0.614 0.000 1.026 63 V CB -0.465 30.721 31.823 -1.061 0.000 0.840 63 V HN 0.256 nan 8.190 nan 0.000 0.437 64 K N 1.428 121.663 120.400 -0.275 0.000 2.489 64 K HA 0.373 4.693 4.320 -0.000 0.000 0.278 64 K C 1.399 177.848 176.600 -0.252 0.000 1.000 64 K CA 1.472 57.591 56.287 -0.280 0.000 1.012 64 K CB 0.232 32.682 32.500 -0.083 0.000 0.903 64 K HN 0.849 nan 8.250 nan 0.000 0.485 65 G N 3.540 112.164 108.800 -0.293 0.000 2.253 65 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 65 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 65 G C 0.923 175.741 174.900 -0.136 0.000 0.998 65 G CA 0.549 45.543 45.100 -0.176 0.000 0.621 65 G HN 0.718 nan 8.290 nan 0.000 0.524 66 R N -1.355 119.062 120.500 -0.140 0.000 2.257 66 R HA 0.380 4.720 4.340 -0.000 0.000 0.195 66 R C 0.103 176.536 176.300 0.222 0.000 0.921 66 R CA 0.180 56.287 56.100 0.012 0.000 1.069 66 R CB 0.391 30.698 30.300 0.012 0.000 1.115 66 R HN 0.255 nan 8.270 nan 0.000 0.571 67 F N 0.821 120.621 119.950 -0.250 0.000 2.450 67 F HA 0.409 4.936 4.527 -0.000 0.000 0.332 67 F C 0.127 175.772 175.800 -0.258 0.000 1.093 67 F CA -1.109 56.763 58.000 -0.214 0.000 1.003 67 F CB 2.012 40.928 39.000 -0.140 0.000 1.151 67 F HN -0.305 nan 8.300 nan 0.000 0.474 68 T N 4.405 119.008 114.554 0.082 0.000 2.890 68 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 68 T C -0.463 174.385 174.700 0.247 0.000 0.993 68 T CA -0.385 61.813 62.100 0.163 0.000 0.979 68 T CB 1.325 70.233 68.868 0.067 0.000 0.967 68 T HN 0.506 nan 8.240 nan 0.000 0.441 69 I N 3.774 124.604 120.570 0.432 0.000 2.396 69 I HA 0.646 4.815 4.170 -0.000 0.000 0.292 69 I C 0.044 176.341 176.117 0.301 0.000 0.999 69 I CA 0.167 61.681 61.300 0.356 0.000 1.310 69 I CB 0.627 38.854 38.000 0.378 0.000 1.404 69 I HN 0.800 nan 8.210 nan 0.000 0.496 70 S N 7.038 122.941 115.700 0.339 0.000 2.638 70 S HA 0.761 5.231 4.470 -0.000 0.000 0.274 70 S C -1.014 173.827 174.600 0.401 0.000 1.157 70 S CA -1.058 57.325 58.200 0.306 0.000 0.826 70 S CB 2.110 65.457 63.200 0.245 0.000 1.139 70 S HN 0.884 nan 8.310 nan 0.000 0.474 71 R N -0.079 120.630 120.500 0.348 0.000 2.707 71 R HA 0.671 5.010 4.340 -0.000 0.000 0.272 71 R C -2.283 174.235 176.300 0.363 0.000 1.011 71 R CA -0.696 55.626 56.100 0.370 0.000 0.893 71 R CB 1.540 31.999 30.300 0.265 0.000 1.233 71 R HN 0.582 nan 8.270 nan 0.000 0.464 72 D N 1.343 121.981 120.400 0.398 0.000 2.408 72 D HA 0.229 4.869 4.640 -0.000 0.000 0.261 72 D C -0.271 176.198 176.300 0.282 0.000 1.190 72 D CA -0.480 53.707 54.000 0.311 0.000 0.910 72 D CB 0.792 41.806 40.800 0.357 0.000 1.097 72 D HN 0.724 nan 8.370 nan 0.000 0.522 73 N N 1.554 120.426 118.700 0.287 0.000 2.205 73 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 73 N C 1.674 177.296 175.510 0.188 0.000 1.015 73 N CA 1.071 54.319 53.050 0.331 0.000 0.862 73 N CB 0.282 38.893 38.487 0.206 0.000 0.986 73 N HN 0.419 nan 8.380 nan 0.000 0.429 74 A N 1.255 124.149 122.820 0.123 0.000 2.019 74 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 74 A C 1.851 179.455 177.584 0.033 0.000 1.164 74 A CA 1.277 53.355 52.037 0.068 0.000 0.644 74 A CB -0.045 18.991 19.000 0.060 0.000 0.805 74 A HN 0.210 nan 8.150 nan 0.000 0.449 75 K N -1.045 119.375 120.400 0.034 0.000 2.374 75 K HA 0.126 4.446 4.320 -0.000 0.000 0.196 75 K C -0.030 176.470 176.600 -0.165 0.000 1.023 75 K CA 0.014 56.285 56.287 -0.026 0.000 1.103 75 K CB 0.077 32.599 32.500 0.036 0.000 0.848 75 K HN 0.494 nan 8.250 nan 0.000 0.528 76 N N 1.818 120.377 118.700 -0.236 0.000 2.727 76 N HA -0.137 4.602 4.740 -0.000 0.000 0.249 76 N C -1.260 173.643 175.510 -1.012 0.000 1.048 76 N CA 0.758 53.370 53.050 -0.730 0.000 0.714 76 N CB -0.529 37.641 38.487 -0.527 0.000 0.959 76 N HN 0.131 nan 8.380 nan 0.000 0.544 77 T N 0.695 114.863 114.554 -0.643 0.000 2.893 77 T HA 0.570 4.920 4.350 -0.000 0.000 0.293 77 T C -0.402 174.077 174.700 -0.368 0.000 1.027 77 T CA -0.580 61.195 62.100 -0.542 0.000 0.988 77 T CB 2.627 71.231 68.868 -0.439 0.000 1.043 77 T HN 0.211 nan 8.240 nan 0.000 0.461 78 L N 2.868 123.905 121.223 -0.310 0.000 2.334 78 L HA 0.767 5.107 4.340 -0.000 0.000 0.273 78 L C -1.785 174.983 176.870 -0.171 0.000 1.013 78 L CA -0.494 54.327 54.840 -0.032 0.000 0.816 78 L CB 0.933 43.064 42.059 0.119 0.000 1.278 78 L HN 0.645 nan 8.230 nan 0.000 0.431 79 Y N 3.865 124.433 120.300 0.447 0.000 2.576 79 Y HA 0.702 5.252 4.550 -0.000 0.000 0.346 79 Y C -1.027 175.031 175.900 0.264 0.000 1.018 79 Y CA -0.919 57.390 58.100 0.347 0.000 1.050 79 Y CB 1.912 40.460 38.460 0.147 0.000 1.280 79 Y HN 0.482 nan 8.280 nan 0.000 0.474 80 L N 2.630 123.839 121.223 -0.024 0.000 2.471 80 L HA 0.489 4.829 4.340 -0.000 0.000 0.263 80 L C -0.956 175.665 176.870 -0.416 0.000 0.985 80 L CA -0.517 54.034 54.840 -0.481 0.000 0.868 80 L CB 1.216 42.408 42.059 -1.444 0.000 1.203 80 L HN 0.686 nan 8.230 nan 0.000 0.429 81 Q N 4.000 123.649 119.800 -0.250 0.000 2.260 81 Q HA 0.852 5.192 4.340 -0.000 0.000 0.242 81 Q C -1.732 174.026 176.000 -0.403 0.000 0.932 81 Q CA 0.019 55.663 55.803 -0.264 0.000 0.891 81 Q CB 1.357 30.010 28.738 -0.141 0.000 1.222 81 Q HN 0.717 nan 8.270 nan 0.000 0.453 82 L N 2.006 123.263 121.223 0.057 0.000 2.643 82 L HA 0.492 4.832 4.340 -0.000 0.000 0.256 82 L C -1.090 175.823 176.870 0.071 0.000 0.931 82 L CA -0.723 54.170 54.840 0.088 0.000 0.895 82 L CB 2.333 44.417 42.059 0.042 0.000 1.430 82 L HN 0.625 nan 8.230 nan 0.000 0.419 83 K N -0.301 120.151 120.400 0.088 0.000 2.340 83 K HA 0.424 4.744 4.320 -0.000 0.000 0.244 83 K C 0.691 177.339 176.600 0.079 0.000 0.973 83 K CA -0.430 55.896 56.287 0.065 0.000 0.828 83 K CB 2.108 34.634 32.500 0.044 0.000 1.226 83 K HN 0.646 nan 8.250 nan 0.000 0.437 84 S N 0.162 115.903 115.700 0.068 0.000 2.400 84 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 84 S C 1.226 175.877 174.600 0.084 0.000 1.025 84 S CA 1.337 59.585 58.200 0.080 0.000 0.993 84 S CB -0.282 62.959 63.200 0.069 0.000 0.808 84 S HN 0.605 nan 8.310 nan 0.000 0.478 85 E N 1.417 121.658 120.200 0.069 0.000 2.472 85 E HA -0.004 4.346 4.350 -0.000 0.000 0.200 85 E C 0.921 177.577 176.600 0.092 0.000 1.046 85 E CA 0.821 57.259 56.400 0.064 0.000 0.871 85 E CB -0.143 29.578 29.700 0.036 0.000 0.806 85 E HN 0.592 nan 8.360 nan 0.000 0.533 86 D N -0.259 120.224 120.400 0.139 0.000 2.350 86 D HA -0.004 4.636 4.640 -0.000 0.000 0.213 86 D C -0.049 176.417 176.300 0.277 0.000 1.031 86 D CA 0.313 54.465 54.000 0.252 0.000 0.861 86 D CB 0.195 41.197 40.800 0.337 0.000 0.926 86 D HN 0.001 nan 8.370 nan 0.000 0.520 87 T N 1.627 116.286 114.554 0.176 0.000 2.829 87 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 87 T C 0.223 174.997 174.700 0.123 0.000 0.970 87 T CA 0.162 62.356 62.100 0.156 0.000 1.168 87 T CB 0.681 69.621 68.868 0.119 0.000 0.911 87 T HN 0.178 nan 8.240 nan 0.000 0.535 88 A N 3.333 126.235 122.820 0.137 0.000 2.452 88 A HA 0.568 4.887 4.320 -0.000 0.000 0.294 88 A C -1.849 175.715 177.584 -0.033 0.000 1.010 88 A CA -0.928 51.090 52.037 -0.032 0.000 0.613 88 A CB 0.590 19.436 19.000 -0.257 0.000 1.363 88 A HN 0.671 nan 8.150 nan 0.000 0.463 89 L N 1.111 122.226 121.223 -0.180 0.000 2.260 89 L HA 0.681 5.020 4.340 -0.000 0.000 0.289 89 L C -1.443 175.148 176.870 -0.465 0.000 1.057 89 L CA -0.094 54.612 54.840 -0.224 0.000 0.811 89 L CB -0.035 41.857 42.059 -0.278 0.000 1.184 89 L HN 0.516 nan 8.230 nan 0.000 0.429 90 Y N 5.090 125.252 120.300 -0.230 0.000 2.326 90 Y HA 0.463 5.013 4.550 -0.000 0.000 0.337 90 Y C -0.689 175.227 175.900 0.027 0.000 1.023 90 Y CA 0.089 58.145 58.100 -0.072 0.000 1.143 90 Y CB 0.837 39.309 38.460 0.019 0.000 1.183 90 Y HN 0.454 nan 8.280 nan 0.000 0.485 91 Y N 1.358 121.892 120.300 0.389 0.000 2.409 91 Y HA 0.465 5.015 4.550 -0.001 0.000 0.339 91 Y C -0.006 175.904 175.900 0.016 0.000 1.033 91 Y CA -1.346 56.894 58.100 0.232 0.000 1.094 91 Y CB 1.262 39.837 38.460 0.191 0.000 1.210 91 Y HN 0.586 nan 8.280 nan 0.000 0.456 92 c N 2.900 121.434 118.600 -0.111 0.000 2.350 92 c HA 0.937 5.507 4.570 -0.000 0.000 0.348 92 c C -0.049 173.806 174.090 -0.392 0.000 1.260 92 c CA -0.189 55.741 56.329 -0.664 0.000 1.966 92 c CB -1.155 40.972 42.510 -0.638 0.000 2.380 92 c HN 0.901 nan 8.230 nan 0.000 0.535 93 A N 5.538 128.083 122.820 -0.460 0.000 2.515 93 A HA 0.761 5.080 4.320 -0.000 0.000 0.298 93 A C -0.773 176.662 177.584 -0.248 0.000 1.059 93 A CA -0.679 51.117 52.037 -0.401 0.000 0.698 93 A CB 0.946 19.465 19.000 -0.801 0.000 1.289 93 A HN 0.962 nan 8.150 nan 0.000 0.404 94 R N 0.799 121.174 120.500 -0.209 0.000 2.390 94 R HA 0.514 4.854 4.340 -0.000 0.000 0.291 94 R C 0.703 176.941 176.300 -0.102 0.000 1.070 94 R CA 1.488 57.455 56.100 -0.222 0.000 1.014 94 R CB 0.545 30.523 30.300 -0.536 0.000 1.007 94 R HN 2.230 nan 8.270 nan 0.000 0.466 95 G N 1.649 110.471 108.800 0.038 0.000 2.582 95 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.222 95 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.222 95 G C -1.030 173.961 174.900 0.152 0.000 1.311 95 G CA -0.457 44.707 45.100 0.107 0.000 0.915 95 G HN 0.866 nan 8.290 nan 0.000 0.528 96 A N -0.138 122.649 122.820 -0.055 0.000 2.322 96 A HA 0.782 5.102 4.320 -0.000 0.000 0.269 96 A C 0.493 178.051 177.584 -0.044 0.000 1.094 96 A CA 0.146 52.084 52.037 -0.166 0.000 0.807 96 A CB 0.519 19.257 19.000 -0.437 0.000 1.047 96 A HN 0.917 nan 8.150 nan 0.000 0.487 97 M N 1.065 120.604 119.600 -0.102 0.000 2.535 97 M HA 0.442 4.922 4.480 -0.000 0.000 0.314 97 M C -1.660 174.544 176.300 -0.160 0.000 1.153 97 M CA -0.078 55.207 55.300 -0.024 0.000 0.924 97 M CB 1.507 34.145 32.600 0.062 0.000 1.710 97 M HN 0.556 nan 8.290 nan 0.000 0.451 98 F N 0.586 120.529 119.950 -0.012 0.000 2.385 98 F HA 0.606 5.133 4.527 -0.000 0.000 0.360 98 F C 1.011 176.792 175.800 -0.032 0.000 1.122 98 F CA -0.020 57.964 58.000 -0.026 0.000 1.090 98 F CB 1.258 40.243 39.000 -0.026 0.000 1.150 98 F HN 0.816 nan 8.300 nan 0.000 0.472 99 G N 2.503 111.370 108.800 0.112 0.000 4.212 99 G HA2 0.044 4.003 3.960 -0.000 0.000 0.199 99 G HA3 0.044 4.003 3.960 -0.000 0.000 0.199 99 G C -0.058 174.861 174.900 0.031 0.000 0.986 99 G CA -0.452 44.683 45.100 0.059 0.000 0.985 99 G HN 0.349 nan 8.290 nan 0.000 0.378 100 M N 2.898 122.472 119.600 -0.043 0.000 2.185 100 M HA 0.480 4.960 4.480 -0.000 0.000 0.357 100 M C -0.704 175.730 176.300 0.223 0.000 1.260 100 M CA -0.197 55.105 55.300 0.004 0.000 1.124 100 M CB 1.237 33.770 32.600 -0.111 0.000 1.600 100 M HN 0.508 nan 8.290 nan 0.000 0.467 101 D N 1.390 121.866 120.400 0.126 0.000 2.610 101 D HA 0.441 5.080 4.640 -0.000 0.000 0.271 101 D C -0.598 175.798 176.300 0.159 0.000 1.174 101 D CA -0.828 53.287 54.000 0.191 0.000 0.949 101 D CB 0.712 41.522 40.800 0.018 0.000 1.430 101 D HN 0.399 nan 8.370 nan 0.000 0.467 102 R N -1.338 119.221 120.500 0.100 0.000 3.333 102 R HA -0.150 4.189 4.340 -0.000 0.000 0.256 102 R C -0.969 175.415 176.300 0.140 0.000 1.010 102 R CA 0.117 56.235 56.100 0.030 0.000 0.680 102 R CB -2.248 27.981 30.300 -0.118 0.000 1.102 102 R HN 0.384 nan 8.270 nan 0.000 0.440 103 W N 0.257 121.469 121.300 -0.147 0.000 2.257 103 W HA 0.347 5.006 4.660 -0.001 0.000 0.337 103 W C 1.654 178.125 176.519 -0.081 0.000 1.321 103 W CA 0.342 57.604 57.345 -0.139 0.000 1.267 103 W CB 0.060 29.364 29.460 -0.260 0.000 1.187 103 W HN 0.350 nan 8.180 nan 0.000 0.565 104 G N 1.865 110.786 108.800 0.202 0.000 2.683 104 G HA2 0.043 4.003 3.960 -0.000 0.000 0.260 104 G HA3 0.043 4.003 3.960 -0.000 0.000 0.260 104 G C 0.509 175.575 174.900 0.276 0.000 1.238 104 G CA -0.432 44.775 45.100 0.177 0.000 0.934 104 G HN 0.449 nan 8.290 nan 0.000 0.534 105 Q N -0.287 119.648 119.800 0.225 0.000 2.451 105 Q HA 0.195 4.535 4.340 -0.000 0.000 0.206 105 Q C 1.360 177.567 176.000 0.344 0.000 0.947 105 Q CA 0.793 56.751 55.803 0.258 0.000 0.937 105 Q CB -0.111 28.714 28.738 0.145 0.000 1.025 105 Q HN 1.187 nan 8.270 nan 0.000 0.511 106 G N 0.369 109.367 108.800 0.330 0.000 2.730 106 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 106 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 106 G C -0.765 174.208 174.900 0.121 0.000 1.343 106 G CA -0.161 45.066 45.100 0.210 0.000 0.826 106 G HN 0.136 nan 8.290 nan 0.000 0.582 107 T N -0.585 114.037 114.554 0.113 0.000 2.881 107 T HA 0.652 5.002 4.350 -0.000 0.000 0.290 107 T C 0.235 174.974 174.700 0.064 0.000 1.000 107 T CA 0.669 62.817 62.100 0.080 0.000 0.978 107 T CB 1.391 70.314 68.868 0.091 0.000 0.997 107 T HN 1.569 nan 8.240 nan 0.000 0.443 108 S N 3.166 118.878 115.700 0.020 0.000 2.545 108 S HA 0.641 5.111 4.470 -0.000 0.000 0.275 108 S C -0.557 174.049 174.600 0.010 0.000 1.299 108 S CA -0.464 57.747 58.200 0.018 0.000 1.048 108 S CB 0.262 63.448 63.200 -0.023 0.000 0.938 108 S HN 0.595 nan 8.310 nan 0.000 0.496 109 V N 4.795 124.748 119.914 0.065 0.000 2.531 109 V HA 0.486 4.606 4.120 -0.000 0.000 0.301 109 V C -0.248 175.872 176.094 0.044 0.000 1.034 109 V CA -0.673 61.638 62.300 0.019 0.000 0.865 109 V CB 2.041 33.849 31.823 -0.026 0.000 0.995 109 V HN 0.925 nan 8.190 nan 0.000 0.424 110 T N 4.056 118.608 114.554 -0.002 0.000 2.812 110 T HA 0.527 4.876 4.350 -0.000 0.000 0.282 110 T C -0.469 174.262 174.700 0.051 0.000 0.990 110 T CA -0.397 61.717 62.100 0.023 0.000 0.960 110 T CB 1.672 70.507 68.868 -0.055 0.000 0.948 110 T HN 0.336 nan 8.240 nan 0.000 0.438 111 V N 3.354 123.323 119.914 0.091 0.000 2.311 111 V HA 0.741 4.860 4.120 -0.000 0.000 0.275 111 V C 0.114 176.286 176.094 0.131 0.000 1.022 111 V CA -0.372 61.983 62.300 0.091 0.000 0.830 111 V CB 0.904 32.779 31.823 0.085 0.000 1.012 111 V HN 0.915 nan 8.190 nan 0.000 0.452 112 S N 2.764 118.554 115.700 0.150 0.000 2.570 112 S HA 0.413 4.883 4.470 -0.000 0.000 0.270 112 S C 0.789 175.470 174.600 0.134 0.000 1.149 112 S CA 0.156 58.465 58.200 0.182 0.000 0.837 112 S CB 2.226 65.645 63.200 0.366 0.000 1.124 112 S HN 0.876 nan 8.310 nan 0.000 0.465 113 S N 1.792 117.542 115.700 0.083 0.000 2.558 113 S HA 0.423 4.893 4.470 -0.000 0.000 0.217 113 S C 0.816 175.440 174.600 0.041 0.000 0.975 113 S CA 0.264 58.494 58.200 0.050 0.000 0.912 113 S CB -0.255 62.957 63.200 0.021 0.000 0.776 113 S HN 1.128 nan 8.310 nan 0.000 0.526 114 A N 1.608 124.449 122.820 0.035 0.000 2.388 114 A HA 0.756 5.076 4.320 -0.000 0.000 0.257 114 A C 0.622 178.279 177.584 0.122 0.000 1.095 114 A CA -0.140 51.879 52.037 -0.031 0.000 0.791 114 A CB -0.005 18.784 19.000 -0.351 0.000 1.029 114 A HN 0.764 nan 8.150 nan 0.000 0.489 115 A N 1.351 124.225 122.820 0.090 0.000 2.287 115 A HA 0.570 4.890 4.320 -0.000 0.000 0.273 115 A C 0.789 178.532 177.584 0.266 0.000 1.091 115 A CA 0.364 52.489 52.037 0.146 0.000 0.817 115 A CB 0.001 19.052 19.000 0.086 0.000 1.069 115 A HN 1.111 nan 8.150 nan 0.000 0.492 116 T N 0.505 115.206 114.554 0.244 0.000 2.919 116 T HA 0.458 4.808 4.350 -0.000 0.000 0.302 116 T C -0.084 174.782 174.700 0.277 0.000 1.031 116 T CA 0.376 62.657 62.100 0.302 0.000 1.127 116 T CB -0.147 68.827 68.868 0.177 0.000 0.952 116 T HN 0.613 nan 8.240 nan 0.000 0.540 117 T N 7.814 122.583 114.554 0.357 0.000 2.840 117 T HA 0.505 4.854 4.350 -0.000 0.000 0.287 117 T C -2.635 172.218 174.700 0.256 0.000 0.991 117 T CA -0.977 61.275 62.100 0.253 0.000 0.964 117 T CB 1.849 70.843 68.868 0.210 0.000 0.954 117 T HN 0.521 nan 8.240 nan 0.000 0.438 118 P HA 0.314 nan 4.420 nan 0.000 0.274 118 P C -2.754 174.554 177.300 0.015 0.000 1.231 118 P CA -1.674 61.498 63.100 0.120 0.000 0.790 118 P CB 0.134 31.898 31.700 0.106 0.000 0.951 119 P HA 0.164 nan 4.420 nan 0.000 0.279 119 P C -0.586 176.646 177.300 -0.113 0.000 1.252 119 P CA -0.294 62.766 63.100 -0.066 0.000 0.811 119 P CB 0.728 32.297 31.700 -0.217 0.000 1.035 120 S N 0.409 116.012 115.700 -0.161 0.000 2.437 120 S HA 0.359 4.829 4.470 -0.000 0.000 0.305 120 S C -0.111 174.127 174.600 -0.604 0.000 1.109 120 S CA -0.585 57.388 58.200 -0.379 0.000 1.099 120 S CB 0.654 63.628 63.200 -0.377 0.000 1.004 120 S HN 0.183 nan 8.310 nan 0.000 0.475 121 V N 5.009 124.585 119.914 -0.564 0.000 2.370 121 V HA 0.431 4.551 4.120 -0.000 0.000 0.283 121 V C -1.239 174.594 176.094 -0.436 0.000 1.023 121 V CA -0.572 61.478 62.300 -0.417 0.000 0.857 121 V CB 0.298 31.983 31.823 -0.231 0.000 0.985 121 V HN 0.754 nan 8.190 nan 0.000 0.443 122 Y N 6.096 126.407 120.300 0.017 0.000 2.429 122 Y HA 0.592 5.142 4.550 -0.001 0.000 0.342 122 Y C -2.196 173.729 175.900 0.041 0.000 1.004 122 Y CA -3.196 54.922 58.100 0.030 0.000 1.075 122 Y CB 1.943 40.425 38.460 0.037 0.000 1.214 122 Y HN 0.409 nan 8.280 nan 0.000 0.455 123 P HA 0.313 nan 4.420 nan 0.000 0.284 123 P C -1.085 176.308 177.300 0.156 0.000 1.253 123 P CA -0.272 62.930 63.100 0.170 0.000 0.800 123 P CB 1.556 33.352 31.700 0.159 0.000 0.961 124 L N 2.416 123.722 121.223 0.139 0.000 2.295 124 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 124 L C 0.361 177.249 176.870 0.030 0.000 1.018 124 L CA -0.622 54.272 54.840 0.089 0.000 0.841 124 L CB 1.325 43.439 42.059 0.093 0.000 1.218 124 L HN 0.386 nan 8.230 nan 0.000 0.424 125 A N 4.600 127.446 122.820 0.044 0.000 2.355 125 A HA 0.904 5.224 4.320 -0.000 0.000 0.324 125 A C -2.575 175.038 177.584 0.049 0.000 1.117 125 A CA -1.724 50.329 52.037 0.028 0.000 0.785 125 A CB 0.990 20.102 19.000 0.187 0.000 1.254 125 A HN 0.409 nan 8.150 nan 0.000 0.453 126 P HA 0.109 nan 4.420 nan 0.000 0.264 126 P C 1.077 178.430 177.300 0.089 0.000 1.183 126 P CA 0.692 63.832 63.100 0.066 0.000 0.763 126 P CB 0.734 32.494 31.700 0.101 0.000 0.807 127 G N 1.761 110.596 108.800 0.058 0.000 2.408 127 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.215 127 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.215 127 G C 0.577 175.510 174.900 0.054 0.000 1.156 127 G CA 0.423 45.554 45.100 0.051 0.000 0.793 127 G HN 0.626 nan 8.290 nan 0.000 0.535 132 T N -1.911 112.667 114.554 0.041 0.000 3.288 132 T HA 0.404 4.754 4.350 -0.000 0.000 0.293 132 T C -0.213 174.503 174.700 0.028 0.000 1.008 132 T CA -0.255 61.862 62.100 0.030 0.000 0.929 132 T CB -0.095 68.788 68.868 0.026 0.000 1.152 132 T HN 0.515 nan 8.240 nan 0.000 0.517 133 N N 0.479 119.199 118.700 0.033 0.000 2.504 133 N HA 0.220 4.960 4.740 -0.000 0.000 0.268 133 N C 0.609 176.138 175.510 0.031 0.000 1.184 133 N CA 0.043 53.110 53.050 0.027 0.000 0.875 133 N CB 2.322 40.823 38.487 0.024 0.000 1.630 133 N HN 0.127 nan 8.380 nan 0.000 0.486 134 S N 0.658 116.372 115.700 0.023 0.000 2.522 134 S HA 0.177 4.647 4.470 -0.000 0.000 0.227 134 S C 0.587 175.200 174.600 0.023 0.000 0.986 134 S CA 0.351 58.564 58.200 0.022 0.000 0.929 134 S CB 0.092 63.301 63.200 0.015 0.000 0.769 134 S HN 0.467 nan 8.310 nan 0.000 0.529 135 M N 2.017 121.627 119.600 0.017 0.000 2.326 135 M HA 0.533 5.012 4.480 -0.000 0.000 0.306 135 M C -1.117 175.185 176.300 0.004 0.000 1.054 135 M CA -0.788 54.514 55.300 0.005 0.000 0.922 135 M CB 1.771 34.366 32.600 -0.010 0.000 1.632 135 M HN 0.041 nan 8.290 nan 0.000 0.436 136 V N 3.396 123.307 119.914 -0.004 0.000 2.513 136 V HA 0.657 4.777 4.120 -0.000 0.000 0.299 136 V C -0.513 175.506 176.094 -0.124 0.000 1.035 136 V CA -0.030 62.254 62.300 -0.027 0.000 0.889 136 V CB 2.073 33.928 31.823 0.053 0.000 0.988 136 V HN 0.933 nan 8.190 nan 0.000 0.440 137 T N 8.390 122.863 114.554 -0.135 0.000 2.771 137 T HA 0.636 4.986 4.350 -0.000 0.000 0.281 137 T C -0.391 174.158 174.700 -0.251 0.000 0.982 137 T CA -0.154 61.840 62.100 -0.176 0.000 0.978 137 T CB 0.876 69.692 68.868 -0.086 0.000 0.930 137 T HN 0.549 nan 8.240 nan 0.000 0.447 138 L N 1.735 122.748 121.223 -0.351 0.000 2.301 138 L HA 0.944 5.284 4.340 -0.000 0.000 0.264 138 L C 0.637 177.395 176.870 -0.187 0.000 1.016 138 L CA -1.010 53.612 54.840 -0.363 0.000 0.821 138 L CB 2.116 43.824 42.059 -0.586 0.000 1.346 138 L HN 0.775 nan 8.230 nan 0.000 0.429 139 G N -0.936 107.883 108.800 0.032 0.000 2.766 139 G HA2 0.568 4.528 3.960 -0.000 0.000 0.288 139 G HA3 0.568 4.528 3.960 -0.000 0.000 0.288 139 G C -2.216 172.938 174.900 0.422 0.000 1.408 139 G CA -0.407 44.849 45.100 0.260 0.000 0.852 139 G HN 0.634 nan 8.290 nan 0.000 0.487 140 c N 0.267 119.097 118.600 0.383 0.000 2.551 140 c HA 0.725 5.294 4.570 -0.000 0.000 0.332 140 c C -1.162 173.024 174.090 0.160 0.000 1.139 140 c CA -0.709 55.738 56.329 0.196 0.000 1.328 140 c CB 0.318 42.822 42.510 -0.009 0.000 1.903 140 c HN 0.797 nan 8.230 nan 0.000 0.459 141 L N 6.804 128.113 121.223 0.143 0.000 2.287 141 L HA 0.732 5.072 4.340 -0.000 0.000 0.287 141 L C -0.660 176.262 176.870 0.086 0.000 1.022 141 L CA 0.041 54.973 54.840 0.154 0.000 0.814 141 L CB 1.664 43.855 42.059 0.220 0.000 1.217 141 L HN 0.526 nan 8.230 nan 0.000 0.420 142 V N 5.741 125.707 119.914 0.087 0.000 2.275 142 V HA 0.420 4.540 4.120 -0.000 0.000 0.272 142 V C 0.051 176.252 176.094 0.179 0.000 1.028 142 V CA -0.656 61.668 62.300 0.040 0.000 0.810 142 V CB 0.726 32.543 31.823 -0.010 0.000 1.043 142 V HN 0.720 nan 8.190 nan 0.000 0.453 143 K N 3.053 123.519 120.400 0.112 0.000 2.164 143 K HA 0.624 4.944 4.320 -0.000 0.000 0.258 143 K C 0.778 177.468 176.600 0.150 0.000 0.951 143 K CA 0.119 56.503 56.287 0.162 0.000 0.844 143 K CB 1.553 34.169 32.500 0.194 0.000 1.099 143 K HN 0.886 nan 8.250 nan 0.000 0.435 144 G N 3.638 112.500 108.800 0.103 0.000 2.359 144 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.298 144 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.298 144 G C -0.763 174.192 174.900 0.091 0.000 1.030 144 G CA 0.979 46.108 45.100 0.048 0.000 1.149 144 G HN 0.643 nan 8.290 nan 0.000 0.512 145 Y N -1.883 118.444 120.300 0.045 0.000 2.587 145 Y HA 0.887 5.438 4.550 0.001 0.000 0.337 145 Y C -0.507 175.548 175.900 0.258 0.000 1.065 145 Y CA -3.101 54.993 58.100 -0.010 0.000 1.126 145 Y CB 1.580 39.819 38.460 -0.368 0.000 1.279 145 Y HN 0.460 nan 8.280 nan 0.000 0.489 146 F N 3.485 123.605 119.950 0.284 0.000 2.622 146 F HA 0.664 5.190 4.527 -0.000 0.000 0.318 146 F C -3.112 172.958 175.800 0.449 0.000 1.135 146 F CA -2.138 56.073 58.000 0.352 0.000 1.015 146 F CB 2.438 41.551 39.000 0.190 0.000 1.275 146 F HN 0.459 nan 8.300 nan 0.000 0.457 147 P HA 0.290 nan 4.420 nan 0.000 0.328 147 P C -1.012 176.242 177.300 -0.076 0.000 1.288 147 P CA -0.326 62.252 63.100 -0.871 0.000 0.786 147 P CB 1.444 32.415 31.700 -1.215 0.000 1.388 148 E N 0.175 120.205 120.200 -0.285 0.000 2.392 148 E HA 0.240 4.590 4.350 -0.000 0.000 0.259 148 E C -1.774 174.780 176.600 -0.078 0.000 1.108 148 E CA -0.864 55.450 56.400 -0.143 0.000 0.916 148 E CB -0.053 29.420 29.700 -0.378 0.000 0.989 148 E HN 0.433 nan 8.360 nan 0.000 0.432 149 P HA 0.381 nan 4.420 nan 0.000 0.310 149 P C -1.009 176.292 177.300 0.001 0.000 1.292 149 P CA -0.562 62.538 63.100 -0.000 0.000 0.861 149 P CB 1.461 33.143 31.700 -0.030 0.000 1.337 150 V N -4.056 115.805 119.914 -0.088 0.000 3.040 150 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 150 V C -0.431 175.597 176.094 -0.109 0.000 1.115 150 V CA -0.810 61.391 62.300 -0.166 0.000 0.998 150 V CB 1.186 32.746 31.823 -0.439 0.000 1.042 150 V HN 0.796 nan 8.190 nan 0.000 0.433 151 T N -0.379 114.111 114.554 -0.108 0.000 2.829 151 T HA 0.837 5.187 4.350 -0.000 0.000 0.280 151 T C -0.770 173.860 174.700 -0.115 0.000 0.999 151 T CA -0.686 61.363 62.100 -0.084 0.000 0.983 151 T CB 1.494 70.323 68.868 -0.065 0.000 0.968 151 T HN 1.007 nan 8.240 nan 0.000 0.446 152 V N 3.270 123.120 119.914 -0.106 0.000 2.588 152 V HA 0.819 4.939 4.120 -0.000 0.000 0.304 152 V C 0.282 176.277 176.094 -0.165 0.000 1.042 152 V CA -0.635 61.561 62.300 -0.173 0.000 0.877 152 V CB 1.794 33.526 31.823 -0.152 0.000 0.996 152 V HN 1.339 nan 8.190 nan 0.000 0.425 153 T N -0.007 114.389 114.554 -0.264 0.000 2.865 153 T HA 0.739 5.089 4.350 -0.000 0.000 0.294 153 T C -1.617 172.870 174.700 -0.355 0.000 1.119 153 T CA -0.746 61.255 62.100 -0.166 0.000 1.007 153 T CB 1.957 70.785 68.868 -0.067 0.000 1.225 153 T HN 0.443 nan 8.240 nan 0.000 0.515 154 W N 0.875 122.166 121.300 -0.016 0.000 2.600 154 W HA 0.576 5.235 4.660 -0.001 0.000 0.325 154 W C -0.080 176.437 176.519 -0.003 0.000 1.034 154 W CA -0.364 56.974 57.345 -0.011 0.000 1.226 154 W CB 1.041 30.489 29.460 -0.020 0.000 1.379 154 W HN 0.831 nan 8.180 nan 0.000 0.466 155 N N 2.055 120.878 118.700 0.205 0.000 2.725 155 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 155 N C 0.313 175.868 175.510 0.075 0.000 1.031 155 N CA 1.619 54.749 53.050 0.133 0.000 0.720 155 N CB -1.631 36.946 38.487 0.149 0.000 0.930 155 N HN 0.557 nan 8.380 nan 0.000 0.543 156 S N -3.212 112.509 115.700 0.035 0.000 3.270 156 S HA -0.196 4.274 4.470 -0.000 0.000 0.293 156 S C 1.366 175.979 174.600 0.021 0.000 1.278 156 S CA 1.938 60.145 58.200 0.013 0.000 1.038 156 S CB -1.433 61.776 63.200 0.016 0.000 1.218 156 S HN 1.729 nan 8.310 nan 0.000 0.659 157 G N -0.381 108.446 108.800 0.046 0.000 2.213 157 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.226 157 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.226 157 G C 0.869 175.803 174.900 0.057 0.000 0.992 157 G CA 0.854 45.984 45.100 0.050 0.000 0.632 157 G HN 1.607 nan 8.290 nan 0.000 0.511 158 S N -0.867 114.869 115.700 0.059 0.000 2.474 158 S HA 0.324 4.794 4.470 -0.000 0.000 0.235 158 S C 0.984 175.619 174.600 0.058 0.000 0.997 158 S CA 1.287 59.518 58.200 0.051 0.000 0.949 158 S CB 0.241 63.470 63.200 0.048 0.000 0.766 158 S HN 1.240 nan 8.310 nan 0.000 0.517 159 L N 2.526 123.803 121.223 0.090 0.000 2.301 159 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 159 L C 0.630 177.550 176.870 0.083 0.000 1.022 159 L CA -0.016 54.871 54.840 0.079 0.000 0.854 159 L CB 1.165 43.291 42.059 0.111 0.000 1.226 159 L HN 0.250 nan 8.230 nan 0.000 0.429 160 S N 0.708 116.426 115.700 0.031 0.000 2.549 160 S HA 0.200 4.670 4.470 -0.000 0.000 0.225 160 S C 0.823 175.402 174.600 -0.036 0.000 1.039 160 S CA 0.181 58.393 58.200 0.019 0.000 0.942 160 S CB -0.024 63.186 63.200 0.017 0.000 0.881 160 S HN 0.565 nan 8.310 nan 0.000 0.503 161 S N 1.011 116.678 115.700 -0.055 0.000 2.580 161 S HA 0.499 4.969 4.470 -0.000 0.000 0.274 161 S C 1.155 175.668 174.600 -0.145 0.000 1.329 161 S CA 0.536 58.684 58.200 -0.088 0.000 1.036 161 S CB 0.128 63.289 63.200 -0.066 0.000 0.919 161 S HN 1.589 nan 8.310 nan 0.000 0.515 162 G N 2.002 110.694 108.800 -0.180 0.000 2.273 162 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.280 162 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.280 162 G C -0.173 174.527 174.900 -0.333 0.000 1.047 162 G CA 0.287 45.242 45.100 -0.242 0.000 0.869 162 G HN 0.960 nan 8.290 nan 0.000 0.502 163 V N -0.429 119.275 119.914 -0.349 0.000 2.581 163 V HA 0.680 4.799 4.120 -0.000 0.000 0.303 163 V C -0.023 175.826 176.094 -0.408 0.000 1.041 163 V CA -0.848 61.265 62.300 -0.311 0.000 0.907 163 V CB 2.019 33.769 31.823 -0.123 0.000 0.994 163 V HN 0.431 nan 8.190 nan 0.000 0.442 164 H N 1.020 120.004 119.070 -0.143 0.000 3.078 164 H HA 0.443 4.999 4.556 0.001 0.000 0.319 164 H C -0.616 174.436 175.328 -0.460 0.000 0.995 164 H CA -0.364 55.472 56.048 -0.354 0.000 1.417 164 H CB 1.520 31.012 29.762 -0.450 0.000 1.598 164 H HN 0.627 nan 8.280 nan 0.000 0.515 165 T N 4.521 118.935 114.554 -0.234 0.000 2.749 165 T HA 0.260 4.610 4.350 -0.000 0.000 0.287 165 T C -0.231 174.322 174.700 -0.246 0.000 0.970 165 T CA -0.532 61.502 62.100 -0.111 0.000 0.980 165 T CB 0.151 69.037 68.868 0.031 0.000 0.924 165 T HN 0.211 nan 8.240 nan 0.000 0.456 166 F N 3.481 123.502 119.950 0.117 0.000 2.371 166 F HA 0.430 4.957 4.527 0.000 0.000 0.329 166 F C -1.766 174.086 175.800 0.086 0.000 1.107 166 F CA -2.591 55.462 58.000 0.088 0.000 1.137 166 F CB 0.057 39.103 39.000 0.077 0.000 1.214 166 F HN 0.321 nan 8.300 nan 0.000 0.536 167 P HA 0.169 nan 4.420 nan 0.000 0.268 167 P C -0.916 176.500 177.300 0.193 0.000 1.205 167 P CA -0.233 62.970 63.100 0.173 0.000 0.771 167 P CB 0.564 32.348 31.700 0.140 0.000 0.858 168 A N 2.733 125.658 122.820 0.175 0.000 2.407 168 A HA 0.416 4.736 4.320 -0.000 0.000 0.248 168 A C -0.262 177.452 177.584 0.217 0.000 1.082 168 A CA -0.052 52.110 52.037 0.207 0.000 0.785 168 A CB 0.128 19.246 19.000 0.197 0.000 1.020 168 A HN 0.381 nan 8.150 nan 0.000 0.489 169 V N 2.658 122.693 119.914 0.202 0.000 2.604 169 V HA 0.364 4.484 4.120 -0.000 0.000 0.305 169 V C -0.389 175.758 176.094 0.089 0.000 1.043 169 V CA -0.627 61.761 62.300 0.148 0.000 0.888 169 V CB 1.537 33.408 31.823 0.080 0.000 0.995 169 V HN 0.856 nan 8.190 nan 0.000 0.429 170 L N 4.591 125.817 121.223 0.006 0.000 2.326 170 L HA 0.591 4.931 4.340 -0.000 0.000 0.278 170 L C -0.210 176.570 176.870 -0.150 0.000 1.092 170 L CA 0.467 55.170 54.840 -0.228 0.000 0.810 170 L CB 0.704 42.580 42.059 -0.305 0.000 1.153 170 L HN 0.750 nan 8.230 nan 0.000 0.439 171 K N 3.193 123.486 120.400 -0.179 0.000 2.588 171 K HA 0.318 4.638 4.320 -0.000 0.000 0.250 171 K C -0.405 176.118 176.600 -0.129 0.000 0.972 171 K CA -0.256 55.962 56.287 -0.115 0.000 0.821 171 K CB 1.314 33.773 32.500 -0.070 0.000 1.249 171 K HN 0.606 nan 8.250 nan 0.000 0.442 172 S N 3.872 119.504 115.700 -0.113 0.000 3.614 172 S HA -0.144 4.326 4.470 -0.000 0.000 0.360 172 S C -0.264 174.245 174.600 -0.152 0.000 1.023 172 S CA 1.341 59.475 58.200 -0.109 0.000 1.114 172 S CB -1.241 61.912 63.200 -0.079 0.000 0.907 172 S HN 1.030 nan 8.310 nan 0.000 0.470 173 D N -1.897 118.379 120.400 -0.205 0.000 3.028 173 D HA -0.200 4.440 4.640 -0.000 0.000 0.207 173 D C -0.073 176.028 176.300 -0.333 0.000 1.100 173 D CA 1.516 55.344 54.000 -0.286 0.000 0.995 173 D CB -1.031 39.608 40.800 -0.268 0.000 1.108 173 D HN 0.565 nan 8.370 nan 0.000 0.421 174 L N -0.064 120.982 121.223 -0.294 0.000 2.370 174 L HA 0.473 4.813 4.340 -0.000 0.000 0.266 174 L C -0.217 176.423 176.870 -0.382 0.000 1.002 174 L CA -1.045 53.647 54.840 -0.246 0.000 0.818 174 L CB 1.449 43.439 42.059 -0.115 0.000 1.325 174 L HN -0.216 nan 8.230 nan 0.000 0.418 175 Y N 0.171 120.279 120.300 -0.320 0.000 2.320 175 Y HA 0.484 5.034 4.550 0.000 0.000 0.324 175 Y C 0.387 175.993 175.900 -0.489 0.000 1.190 175 Y CA -0.274 57.540 58.100 -0.477 0.000 1.215 175 Y CB 1.826 39.811 38.460 -0.791 0.000 1.221 175 Y HN 0.372 nan 8.280 nan 0.000 0.486 176 T N 4.623 119.168 114.554 -0.015 0.000 2.886 176 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 176 T C -1.378 173.440 174.700 0.198 0.000 1.012 176 T CA -0.698 61.464 62.100 0.103 0.000 0.982 176 T CB 1.162 70.076 68.868 0.076 0.000 1.018 176 T HN 0.584 nan 8.240 nan 0.000 0.451 177 L N 2.254 123.646 121.223 0.281 0.000 2.376 177 L HA 0.928 5.268 4.340 -0.000 0.000 0.258 177 L C -0.939 176.062 176.870 0.220 0.000 1.013 177 L CA -0.487 54.510 54.840 0.261 0.000 0.822 177 L CB 2.134 44.377 42.059 0.308 0.000 1.388 177 L HN 0.818 nan 8.230 nan 0.000 0.413 178 S N 0.980 116.835 115.700 0.259 0.000 2.618 178 S HA 0.808 5.278 4.470 -0.000 0.000 0.277 178 S C -1.041 173.828 174.600 0.449 0.000 1.138 178 S CA -0.634 57.733 58.200 0.278 0.000 0.844 178 S CB 1.737 65.044 63.200 0.179 0.000 1.127 178 S HN 0.777 nan 8.310 nan 0.000 0.474 179 S N 0.577 116.541 115.700 0.439 0.000 2.546 179 S HA 0.760 5.230 4.470 -0.000 0.000 0.272 179 S C -0.945 173.988 174.600 0.554 0.000 1.140 179 S CA -0.314 58.189 58.200 0.505 0.000 0.920 179 S CB 1.296 64.760 63.200 0.439 0.000 1.083 179 S HN 1.525 nan 8.310 nan 0.000 0.476 180 S N 2.537 118.499 115.700 0.436 0.000 2.568 180 S HA 0.886 5.356 4.470 -0.000 0.000 0.302 180 S C -0.907 173.594 174.600 -0.165 0.000 1.082 180 S CA -0.739 57.573 58.200 0.187 0.000 1.009 180 S CB 1.631 64.991 63.200 0.268 0.000 1.069 180 S HN 1.150 nan 8.310 nan 0.000 0.500 181 V N 1.444 121.056 119.914 -0.503 0.000 2.808 181 V HA 0.700 4.819 4.120 -0.000 0.000 0.308 181 V C -1.173 174.642 176.094 -0.465 0.000 1.099 181 V CA -0.147 61.735 62.300 -0.697 0.000 0.920 181 V CB 2.266 33.230 31.823 -1.433 0.000 1.014 181 V HN 1.139 nan 8.190 nan 0.000 0.425 182 T N 6.222 120.584 114.554 -0.320 0.000 2.786 182 T HA 0.696 5.046 4.350 -0.000 0.000 0.283 182 T C -0.457 174.133 174.700 -0.183 0.000 0.992 182 T CA -0.268 61.705 62.100 -0.212 0.000 0.954 182 T CB 1.270 70.063 68.868 -0.126 0.000 0.934 182 T HN 1.118 nan 8.240 nan 0.000 0.440 183 V N 1.523 121.349 119.914 -0.147 0.000 3.141 183 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 183 V C -3.126 172.956 176.094 -0.021 0.000 1.157 183 V CA -3.465 58.785 62.300 -0.083 0.000 1.041 183 V CB 1.724 33.505 31.823 -0.070 0.000 1.071 183 V HN 0.445 nan 8.190 nan 0.000 0.441 184 P HA 0.199 nan 4.420 nan 0.000 0.271 184 P C 0.963 178.301 177.300 0.065 0.000 1.216 184 P CA 0.428 63.544 63.100 0.025 0.000 0.771 184 P CB 0.984 32.697 31.700 0.021 0.000 0.864 185 S N 1.134 116.875 115.700 0.068 0.000 2.440 185 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 185 S C 1.624 176.279 174.600 0.090 0.000 1.010 185 S CA 1.506 59.768 58.200 0.104 0.000 0.972 185 S CB -1.243 62.005 63.200 0.079 0.000 0.774 185 S HN 0.509 nan 8.310 nan 0.000 0.501 186 S N 1.223 116.959 115.700 0.059 0.000 2.561 186 S HA 0.071 4.541 4.470 -0.000 0.000 0.225 186 S C 1.660 176.288 174.600 0.047 0.000 0.977 186 S CA 0.360 58.584 58.200 0.039 0.000 0.926 186 S CB -0.401 62.814 63.200 0.025 0.000 0.769 186 S HN 0.860 nan 8.310 nan 0.000 0.533 187 V N -4.079 115.884 119.914 0.082 0.000 3.565 187 V HA 0.478 4.598 4.120 -0.000 0.000 0.260 187 V C 0.238 176.434 176.094 0.169 0.000 1.231 187 V CA -0.533 61.826 62.300 0.097 0.000 1.100 187 V CB -0.676 31.201 31.823 0.089 0.000 0.807 187 V HN 0.573 nan 8.190 nan 0.000 0.454 188 W N 1.867 123.165 121.300 -0.003 0.000 2.998 188 W HA 0.700 5.360 4.660 0.000 0.000 0.335 188 W C -2.561 173.962 176.519 0.006 0.000 1.110 188 W CA -1.722 55.626 57.345 0.004 0.000 1.230 188 W CB 2.391 31.851 29.460 -0.000 0.000 1.405 188 W HN -0.154 nan 8.180 nan 0.000 0.493 189 P HA -0.003 nan 4.420 nan 0.000 0.256 189 P C 1.023 178.032 177.300 -0.486 0.000 1.384 189 P CA 0.658 63.009 63.100 -1.248 0.000 0.879 189 P CB 0.234 31.017 31.700 -1.529 0.000 1.403 190 S N -1.033 114.518 115.700 -0.248 0.000 2.419 190 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 190 S C 0.695 175.248 174.600 -0.079 0.000 1.016 190 S CA 0.578 58.701 58.200 -0.129 0.000 0.974 190 S CB -0.500 62.660 63.200 -0.067 0.000 0.786 190 S HN 0.265 nan 8.310 nan 0.000 0.492 191 E N -0.039 120.135 120.200 -0.044 0.000 2.378 191 E HA 0.479 4.829 4.350 -0.000 0.000 0.265 191 E C -1.129 175.520 176.600 0.081 0.000 0.932 191 E CA -0.859 55.555 56.400 0.023 0.000 0.795 191 E CB 1.566 31.301 29.700 0.058 0.000 1.296 191 E HN -0.003 nan 8.360 nan 0.000 0.438 192 T N 0.874 115.495 114.554 0.111 0.000 2.869 192 T HA 0.354 4.704 4.350 -0.000 0.000 0.295 192 T C -0.607 174.240 174.700 0.245 0.000 0.987 192 T CA -0.390 61.813 62.100 0.172 0.000 1.109 192 T CB 0.577 69.516 68.868 0.118 0.000 0.932 192 T HN 0.074 nan 8.240 nan 0.000 0.518 193 V N 3.542 123.656 119.914 0.333 0.000 2.569 193 V HA 0.510 4.630 4.120 -0.000 0.000 0.301 193 V C -0.166 176.119 176.094 0.319 0.000 1.044 193 V CA -0.698 61.791 62.300 0.315 0.000 0.874 193 V CB 2.216 34.191 31.823 0.253 0.000 1.002 193 V HN 1.002 nan 8.190 nan 0.000 0.424 194 T N 3.249 117.981 114.554 0.296 0.000 2.886 194 T HA 0.317 4.667 4.350 -0.000 0.000 0.292 194 T C -0.725 173.988 174.700 0.023 0.000 1.012 194 T CA -0.350 61.852 62.100 0.170 0.000 0.982 194 T CB 1.631 70.553 68.868 0.090 0.000 1.018 194 T HN 0.764 nan 8.240 nan 0.000 0.451 195 c N 4.230 122.675 118.600 -0.258 0.000 2.285 195 c HA 0.553 5.123 4.570 -0.000 0.000 0.335 195 c C -0.164 173.669 174.090 -0.429 0.000 1.267 195 c CA -0.759 55.103 56.329 -0.777 0.000 1.762 195 c CB -1.609 40.389 42.510 -0.853 0.000 2.365 195 c HN 0.914 nan 8.230 nan 0.000 0.527 196 N N 4.200 122.653 118.700 -0.411 0.000 2.469 196 N HA 0.550 5.290 4.740 -0.000 0.000 0.253 196 N C -1.127 174.237 175.510 -0.244 0.000 0.970 196 N CA -0.449 52.456 53.050 -0.241 0.000 0.940 196 N CB 1.639 40.031 38.487 -0.158 0.000 1.128 196 N HN 0.454 nan 8.380 nan 0.000 0.503 197 V N 1.040 120.833 119.914 -0.202 0.000 2.555 197 V HA 0.859 4.979 4.120 -0.000 0.000 0.302 197 V C -0.227 175.785 176.094 -0.137 0.000 1.038 197 V CA -0.816 61.372 62.300 -0.187 0.000 0.887 197 V CB 1.421 33.120 31.823 -0.205 0.000 0.991 197 V HN 0.758 nan 8.190 nan 0.000 0.434 198 A N 2.783 125.530 122.820 -0.122 0.000 2.371 198 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 198 A C -0.817 176.735 177.584 -0.053 0.000 1.068 198 A CA -0.493 51.496 52.037 -0.080 0.000 0.744 198 A CB 1.147 20.104 19.000 -0.071 0.000 1.239 198 A HN 1.002 nan 8.150 nan 0.000 0.435 199 H N 4.053 123.030 119.070 -0.155 0.000 2.716 199 H HA 0.274 4.830 4.556 -0.000 0.000 0.260 199 H C -2.367 172.901 175.328 -0.100 0.000 1.280 199 H CA -1.813 54.136 56.048 -0.166 0.000 1.506 199 H CB 1.633 31.283 29.762 -0.187 0.000 1.514 199 H HN 0.375 nan 8.280 nan 0.000 0.502 200 P HA -0.207 nan 4.420 nan 0.000 0.216 200 P C 1.474 178.609 177.300 -0.274 0.000 1.157 200 P CA 2.247 65.228 63.100 -0.199 0.000 0.880 200 P CB 0.169 31.777 31.700 -0.153 0.000 0.791 201 A N -0.321 122.220 122.820 -0.465 0.000 2.032 201 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 201 A C 2.056 179.477 177.584 -0.270 0.000 1.165 201 A CA 2.330 54.135 52.037 -0.387 0.000 0.645 201 A CB -1.358 17.373 19.000 -0.447 0.000 0.807 201 A HN 0.383 nan 8.150 nan 0.000 0.453 202 S N -2.546 112.978 115.700 -0.293 0.000 2.593 202 S HA 0.337 4.807 4.470 -0.000 0.000 0.236 202 S C 0.487 175.085 174.600 -0.004 0.000 0.991 202 S CA 0.684 58.876 58.200 -0.015 0.000 0.963 202 S CB -0.235 63.107 63.200 0.237 0.000 0.865 202 S HN 0.727 nan 8.310 nan 0.000 0.488 203 S N 0.928 116.594 115.700 -0.057 0.000 3.641 203 S HA -0.134 4.336 4.470 -0.000 0.000 0.346 203 S C 0.122 174.716 174.600 -0.011 0.000 1.074 203 S CA 1.046 59.225 58.200 -0.035 0.000 1.026 203 S CB -2.242 60.945 63.200 -0.022 0.000 0.908 203 S HN 0.788 nan 8.310 nan 0.000 0.479 204 T N 2.270 116.828 114.554 0.007 0.000 2.829 204 T HA 0.590 4.940 4.350 -0.000 0.000 0.282 204 T C 0.174 174.865 174.700 -0.014 0.000 0.990 204 T CA -0.277 61.832 62.100 0.016 0.000 1.028 204 T CB 1.728 70.633 68.868 0.060 0.000 0.951 204 T HN 0.194 nan 8.240 nan 0.000 0.460 205 T N 2.382 116.918 114.554 -0.029 0.000 2.971 205 T HA 0.587 4.936 4.350 -0.000 0.000 0.304 205 T C -1.025 173.643 174.700 -0.054 0.000 1.038 205 T CA -0.539 61.532 62.100 -0.047 0.000 1.007 205 T CB 1.418 70.262 68.868 -0.040 0.000 1.055 205 T HN 0.370 nan 8.240 nan 0.000 0.451 206 V N 2.786 122.654 119.914 -0.076 0.000 2.686 206 V HA 0.472 4.592 4.120 -0.000 0.000 0.306 206 V C -1.214 174.825 176.094 -0.092 0.000 1.065 206 V CA -0.925 61.327 62.300 -0.080 0.000 0.894 206 V CB 2.310 34.072 31.823 -0.101 0.000 1.004 206 V HN 0.873 nan 8.190 nan 0.000 0.424 207 D N 3.487 123.846 120.400 -0.068 0.000 2.458 207 D HA 0.252 4.892 4.640 -0.000 0.000 0.258 207 D C -0.329 175.944 176.300 -0.045 0.000 1.134 207 D CA -0.582 53.378 54.000 -0.067 0.000 0.915 207 D CB 1.828 42.604 40.800 -0.039 0.000 1.028 207 D HN 0.308 nan 8.370 nan 0.000 0.508 208 K N 1.505 121.865 120.400 -0.067 0.000 2.284 208 K HA 0.331 4.651 4.320 -0.000 0.000 0.287 208 K C 0.008 176.623 176.600 0.026 0.000 1.081 208 K CA -0.488 55.785 56.287 -0.022 0.000 0.910 208 K CB 0.117 32.593 32.500 -0.040 0.000 1.088 208 K HN 0.227 nan 8.250 nan 0.000 0.478 209 K N 4.833 125.275 120.400 0.070 0.000 2.298 209 K HA 0.272 4.591 4.320 -0.000 0.000 0.280 209 K C 0.017 176.725 176.600 0.179 0.000 1.032 209 K CA -0.313 56.051 56.287 0.128 0.000 0.958 209 K CB 0.054 32.624 32.500 0.118 0.000 0.978 209 K HN 0.582 nan 8.250 nan 0.000 0.472 210 I N 3.521 124.248 120.570 0.261 0.000 2.297 210 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 210 I C 0.307 176.719 176.117 0.492 0.000 1.033 210 I CA -1.131 60.354 61.300 0.308 0.000 1.253 210 I CB 0.288 38.424 38.000 0.226 0.000 1.396 210 I HN 0.522 nan 8.210 nan 0.000 0.476 211 V N 6.030 126.180 119.914 0.394 0.000 2.715 211 V HA 0.728 4.848 4.120 -0.000 0.000 0.310 211 V C -2.451 173.880 176.094 0.395 0.000 1.054 211 V CA -2.027 60.484 62.300 0.352 0.000 0.928 211 V CB 1.643 33.568 31.823 0.170 0.000 1.007 211 V HN 0.552 nan 8.190 nan 0.000 0.437 212 P HA 0.297 nan 4.420 nan 0.000 0.271 212 P C -0.380 177.001 177.300 0.136 0.000 1.216 212 P CA -0.189 63.029 63.100 0.197 0.000 0.776 212 P CB 0.823 32.431 31.700 -0.154 0.000 0.881 213 R N 0.000 120.591 120.500 0.152 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.157 56.100 0.096 0.000 0.921 213 R CB 0.000 30.356 30.300 0.093 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535