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 3hyr_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKLTIGLIGN PNSGKTTLFN QLTGSRQRVG NWAGVTVERK EGQFSTTDHQ DATA SEQUENCE VTLVDLPGTY SLTXXXXXXS LDEQIACHYI LSGDADLLIN VVDASNLERN DATA SEQUENCE LYLTLQLLEL GIPCIVALNX LDIAEKQNIR IEIDALSARL GCPVIPLVST DATA SEQUENCE RGRGIEALKL AIDRYKANEN VELVHYAQPL LNEADSLAKV XPSDIPLKQR DATA SEQUENCE RWLGLQXLEG DIYSRAYAGE ASQHLDAALA RLRNEXDDPA LHIADARYQC DATA SEQUENCE IAAICDVVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.725 176.600 0.208 0.000 0.988 2 K CA 0.000 56.354 56.287 0.111 0.000 0.838 2 K CB 0.000 32.593 32.500 0.154 0.000 1.064 3 K N 3.365 123.836 120.400 0.119 0.000 2.183 3 K HA 0.633 4.952 4.320 -0.000 0.000 0.274 3 K C -0.828 175.771 176.600 -0.001 0.000 1.009 3 K CA -0.430 55.884 56.287 0.044 0.000 0.888 3 K CB 0.626 33.132 32.500 0.009 0.000 1.078 3 K HN 0.472 nan 8.250 nan 0.000 0.459 4 L N 1.416 122.578 121.223 -0.101 0.000 2.354 4 L HA 0.645 4.985 4.340 -0.000 0.000 0.269 4 L C 0.497 177.278 176.870 -0.150 0.000 1.005 4 L CA -1.119 53.613 54.840 -0.179 0.000 0.819 4 L CB 2.724 44.557 42.059 -0.377 0.000 1.311 4 L HN 0.869 nan 8.230 nan 0.000 0.423 5 T N 1.980 116.471 114.554 -0.106 0.000 2.797 5 T HA 0.723 5.073 4.350 -0.000 0.000 0.279 5 T C -0.683 173.988 174.700 -0.049 0.000 0.991 5 T CA -0.383 61.685 62.100 -0.053 0.000 0.979 5 T CB 0.644 69.525 68.868 0.020 0.000 0.943 5 T HN 0.371 nan 8.240 nan 0.000 0.444 6 I N 3.305 123.866 120.570 -0.015 0.000 2.509 6 I HA 0.571 4.740 4.170 -0.000 0.000 0.293 6 I C 0.810 176.997 176.117 0.118 0.000 1.020 6 I CA -1.156 60.147 61.300 0.005 0.000 1.088 6 I CB 2.175 40.164 38.000 -0.017 0.000 1.267 6 I HN 0.878 nan 8.210 nan 0.000 0.430 7 G N 6.272 115.170 108.800 0.164 0.000 2.367 7 G HA2 0.571 4.531 3.960 -0.000 0.000 0.314 7 G HA3 0.571 4.531 3.960 -0.000 0.000 0.314 7 G C -1.028 173.952 174.900 0.133 0.000 1.130 7 G CA -0.456 44.773 45.100 0.216 0.000 0.864 7 G HN 0.458 nan 8.290 nan 0.000 0.486 8 L N 2.990 124.282 121.223 0.115 0.000 2.287 8 L HA 0.721 5.061 4.340 -0.000 0.000 0.287 8 L C -0.950 175.955 176.870 0.058 0.000 1.022 8 L CA -0.834 54.068 54.840 0.104 0.000 0.814 8 L CB 1.323 43.481 42.059 0.166 0.000 1.217 8 L HN 0.504 nan 8.230 nan 0.000 0.420 9 I N 3.914 124.509 120.570 0.041 0.000 2.644 9 I HA 0.776 4.945 4.170 -0.000 0.000 0.291 9 I C -0.694 175.423 176.117 0.000 0.000 1.180 9 I CA -0.059 61.251 61.300 0.015 0.000 1.040 9 I CB 2.088 40.102 38.000 0.023 0.000 1.255 9 I HN 0.630 nan 8.210 nan 0.000 0.422 10 G N 4.561 113.346 108.800 -0.026 0.000 2.506 10 G HA2 0.234 4.194 3.960 -0.000 0.000 0.292 10 G HA3 0.234 4.194 3.960 -0.000 0.000 0.292 10 G C -1.754 173.080 174.900 -0.110 0.000 1.425 10 G CA -0.915 44.160 45.100 -0.041 0.000 0.788 10 G HN 0.527 nan 8.290 nan 0.000 0.490 11 N N 1.368 119.980 118.700 -0.147 0.000 2.416 11 N HA 0.313 5.053 4.740 -0.000 0.000 0.246 11 N C -1.980 173.333 175.510 -0.329 0.000 1.260 11 N CA -0.784 52.048 53.050 -0.364 0.000 0.897 11 N CB 0.490 38.818 38.487 -0.265 0.000 1.110 11 N HN 0.255 nan 8.380 nan 0.000 0.439 12 P HA 0.026 nan 4.420 nan 0.000 0.272 12 P C -0.194 177.040 177.300 -0.109 0.000 1.248 12 P CA -0.043 62.924 63.100 -0.221 0.000 0.799 12 P CB 0.325 31.919 31.700 -0.176 0.000 0.997 13 N N -2.191 116.486 118.700 -0.038 0.000 2.693 13 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 13 N C -0.116 175.397 175.510 0.005 0.000 1.119 13 N CA 1.006 54.057 53.050 0.003 0.000 0.717 13 N CB -2.063 36.448 38.487 0.041 0.000 1.071 13 N HN 0.289 nan 8.380 nan 0.000 0.555 14 S N -1.203 114.489 115.700 -0.014 0.000 2.663 14 S HA 0.421 4.890 4.470 -0.000 0.000 0.243 14 S C 1.356 175.958 174.600 0.004 0.000 1.009 14 S CA 0.220 58.419 58.200 -0.002 0.000 0.988 14 S CB 0.819 64.011 63.200 -0.014 0.000 0.896 14 S HN 0.766 nan 8.310 nan 0.000 0.502 15 G N 2.547 111.350 108.800 0.006 0.000 2.148 15 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 15 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 15 G C 0.866 175.778 174.900 0.020 0.000 0.981 15 G CA 0.921 46.028 45.100 0.013 0.000 0.670 15 G HN 0.513 nan 8.290 nan 0.000 0.528 16 K N -0.319 120.090 120.400 0.015 0.000 2.025 16 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 16 K C 2.538 179.180 176.600 0.069 0.000 1.049 16 K CA 2.041 58.347 56.287 0.031 0.000 0.933 16 K CB -0.381 32.121 32.500 0.004 0.000 0.714 16 K HN 0.292 nan 8.250 nan 0.000 0.438 17 T N 0.542 115.123 114.554 0.045 0.000 2.684 17 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 17 T C 1.759 176.536 174.700 0.130 0.000 1.036 17 T CA 1.935 64.082 62.100 0.078 0.000 1.148 17 T CB -0.508 68.374 68.868 0.023 0.000 0.863 17 T HN 0.389 nan 8.240 nan 0.000 0.436 18 T N 2.447 117.044 114.554 0.072 0.000 2.699 18 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 18 T C 1.868 176.593 174.700 0.042 0.000 1.036 18 T CA 1.124 63.255 62.100 0.052 0.000 1.147 18 T CB -0.508 68.375 68.868 0.026 0.000 0.862 18 T HN 0.137 nan 8.240 nan 0.000 0.446 19 L N 0.530 121.780 121.223 0.045 0.000 2.046 19 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 19 L C 2.010 178.884 176.870 0.006 0.000 1.077 19 L CA 1.542 56.387 54.840 0.008 0.000 0.747 19 L CB -1.038 41.028 42.059 0.012 0.000 0.896 19 L HN 0.220 nan 8.230 nan 0.000 0.432 20 F N 0.816 120.743 119.950 -0.037 0.000 2.063 20 F HA -0.346 4.181 4.527 -0.000 0.000 0.298 20 F C 2.346 178.130 175.800 -0.026 0.000 1.109 20 F CA 2.340 60.327 58.000 -0.023 0.000 1.212 20 F CB -0.461 38.535 39.000 -0.005 0.000 0.973 20 F HN 0.284 nan 8.300 nan 0.000 0.480 21 N N 0.150 118.887 118.700 0.062 0.000 2.142 21 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 21 N C 1.851 177.303 175.510 -0.097 0.000 1.023 21 N CA 1.424 54.466 53.050 -0.012 0.000 0.852 21 N CB -0.638 37.889 38.487 0.067 0.000 0.998 21 N HN 0.508 nan 8.380 nan 0.000 0.424 22 Q N 0.445 120.192 119.800 -0.087 0.000 2.061 22 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 22 Q C 2.182 178.066 176.000 -0.193 0.000 0.984 22 Q CA 1.014 56.748 55.803 -0.115 0.000 0.846 22 Q CB -0.128 28.550 28.738 -0.099 0.000 0.902 22 Q HN 0.345 nan 8.270 nan 0.000 0.421 23 L N -0.159 120.892 121.223 -0.288 0.000 2.056 23 L HA -0.146 4.193 4.340 -0.000 0.000 0.207 23 L C 2.533 179.212 176.870 -0.319 0.000 1.078 23 L CA 1.658 56.223 54.840 -0.458 0.000 0.749 23 L CB -0.456 41.209 42.059 -0.657 0.000 0.901 23 L HN 0.427 nan 8.230 nan 0.000 0.433 24 T N -4.295 110.067 114.554 -0.320 0.000 3.037 24 T HA 0.274 4.624 4.350 -0.000 0.000 0.251 24 T C 1.391 176.010 174.700 -0.135 0.000 1.079 24 T CA 0.380 62.341 62.100 -0.232 0.000 1.067 24 T CB 0.298 68.876 68.868 -0.483 0.000 0.948 24 T HN 0.455 nan 8.240 nan 0.000 0.496 25 G N 2.254 110.980 108.800 -0.123 0.000 2.651 25 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.315 25 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.315 25 G C 1.246 176.125 174.900 -0.036 0.000 1.258 25 G CA 1.774 46.837 45.100 -0.062 0.000 1.002 25 G HN 1.353 nan 8.290 nan 0.000 0.551 26 S N -0.038 115.650 115.700 -0.019 0.000 2.575 26 S HA 0.250 4.720 4.470 -0.000 0.000 0.215 26 S C 1.254 175.854 174.600 0.000 0.000 0.966 26 S CA 0.823 59.022 58.200 -0.003 0.000 0.911 26 S CB 0.242 63.442 63.200 0.000 0.000 0.780 26 S HN 0.631 nan 8.310 nan 0.000 0.514 27 R N 2.799 123.293 120.500 -0.011 0.000 3.701 27 R HA 0.265 4.605 4.340 -0.000 0.000 0.210 27 R C -0.249 176.050 176.300 -0.000 0.000 1.598 27 R CA 0.006 56.103 56.100 -0.005 0.000 1.427 27 R CB -0.138 30.159 30.300 -0.006 0.000 1.339 27 R HN 0.683 nan 8.270 nan 0.000 0.720 28 Q N 0.221 120.038 119.800 0.029 0.000 2.377 28 Q HA 0.485 4.824 4.340 -0.000 0.000 0.279 28 Q C -0.963 175.078 176.000 0.068 0.000 1.049 28 Q CA -1.159 54.693 55.803 0.081 0.000 0.825 28 Q CB 2.273 31.113 28.738 0.170 0.000 1.401 28 Q HN 0.106 nan 8.270 nan 0.000 0.404 29 R N 0.929 121.467 120.500 0.064 0.000 2.637 29 R HA 0.620 4.960 4.340 -0.000 0.000 0.291 29 R C -1.078 175.220 176.300 -0.004 0.000 0.963 29 R CA -0.944 55.166 56.100 0.018 0.000 0.901 29 R CB 2.471 32.766 30.300 -0.008 0.000 1.160 29 R HN 0.465 nan 8.270 nan 0.000 0.457 30 V N 2.551 122.452 119.914 -0.022 0.000 2.394 30 V HA 0.501 4.621 4.120 -0.000 0.000 0.282 30 V C 0.620 176.667 176.094 -0.079 0.000 1.031 30 V CA -0.110 62.158 62.300 -0.053 0.000 0.881 30 V CB 1.372 33.174 31.823 -0.034 0.000 0.982 30 V HN 1.025 nan 8.190 nan 0.000 0.451 31 G N 4.121 112.841 108.800 -0.134 0.000 3.257 31 G HA2 0.588 4.547 3.960 -0.000 0.000 0.205 31 G HA3 0.588 4.547 3.960 -0.000 0.000 0.205 31 G C -0.958 173.839 174.900 -0.172 0.000 1.234 31 G CA -0.643 44.365 45.100 -0.153 0.000 0.918 31 G HN 0.797 nan 8.290 nan 0.000 0.602 32 N N -1.869 116.708 118.700 -0.205 0.000 2.371 32 N HA 0.291 5.031 4.740 -0.000 0.000 0.280 32 N C -1.681 173.734 175.510 -0.159 0.000 1.084 32 N CA -0.709 52.257 53.050 -0.139 0.000 0.892 32 N CB 1.297 39.760 38.487 -0.040 0.000 1.653 32 N HN 0.510 nan 8.380 nan 0.000 0.480 33 W N 2.941 124.227 121.300 -0.023 0.000 2.251 33 W HA 0.406 5.066 4.660 -0.000 0.000 0.327 33 W C 0.884 177.399 176.519 -0.008 0.000 1.361 33 W CA -0.375 56.962 57.345 -0.014 0.000 1.234 33 W CB 0.543 29.991 29.460 -0.020 0.000 1.212 33 W HN 0.653 nan 8.180 nan 0.000 0.557 34 A N 3.790 126.763 122.820 0.256 0.000 2.573 34 A HA 0.353 4.673 4.320 -0.000 0.000 0.250 34 A C 1.438 179.087 177.584 0.109 0.000 1.049 34 A CA 1.123 53.244 52.037 0.139 0.000 0.767 34 A CB -0.712 18.368 19.000 0.134 0.000 0.965 34 A HN 1.635 nan 8.150 nan 0.000 0.514 35 G N 0.782 109.623 108.800 0.070 0.000 2.205 35 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.261 35 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.261 35 G C 0.444 175.370 174.900 0.044 0.000 0.980 35 G CA 0.853 45.979 45.100 0.044 0.000 0.632 35 G HN 2.200 nan 8.290 nan 0.000 0.533 36 V N -2.855 117.104 119.914 0.074 0.000 3.181 36 V HA 0.911 5.031 4.120 -0.000 0.000 0.314 36 V C 1.228 177.368 176.094 0.077 0.000 1.173 36 V CA 0.499 62.839 62.300 0.066 0.000 1.052 36 V CB 1.302 33.163 31.823 0.063 0.000 1.123 36 V HN 0.847 nan 8.190 nan 0.000 0.454 37 T N -2.382 112.210 114.554 0.063 0.000 3.105 37 T HA 0.245 4.595 4.350 -0.000 0.000 0.253 37 T C 0.333 175.080 174.700 0.079 0.000 1.047 37 T CA -0.028 62.106 62.100 0.057 0.000 0.944 37 T CB -0.298 68.590 68.868 0.034 0.000 1.016 37 T HN 0.559 nan 8.240 nan 0.000 0.544 38 V N 2.594 122.584 119.914 0.127 0.000 2.529 38 V HA 0.163 4.283 4.120 -0.000 0.000 0.292 38 V C 0.717 176.956 176.094 0.241 0.000 1.028 38 V CA -0.755 61.652 62.300 0.178 0.000 1.074 38 V CB 0.449 32.378 31.823 0.177 0.000 0.958 38 V HN 0.598 nan 8.190 nan 0.000 0.481 39 E N 5.207 125.490 120.200 0.139 0.000 2.415 39 E HA 0.097 4.446 4.350 -0.000 0.000 0.263 39 E C 0.110 176.729 176.600 0.032 0.000 0.995 39 E CA -0.333 56.094 56.400 0.045 0.000 0.915 39 E CB 0.495 30.200 29.700 0.007 0.000 0.951 39 E HN 0.616 nan 8.360 nan 0.000 0.449 40 R N 4.424 124.763 120.500 -0.268 0.000 2.337 40 R HA 0.238 4.578 4.340 -0.000 0.000 0.319 40 R C -0.922 175.157 176.300 -0.368 0.000 0.954 40 R CA -0.647 55.102 56.100 -0.585 0.000 0.840 40 R CB 0.733 30.160 30.300 -1.456 0.000 1.164 40 R HN 0.424 nan 8.270 nan 0.000 0.472 41 K N 3.048 123.272 120.400 -0.293 0.000 2.201 41 K HA 0.234 4.554 4.320 -0.000 0.000 0.278 41 K C -0.597 175.913 176.600 -0.149 0.000 1.027 41 K CA -0.375 55.763 56.287 -0.248 0.000 0.909 41 K CB 1.718 33.934 32.500 -0.473 0.000 1.062 41 K HN 0.522 nan 8.250 nan 0.000 0.465 42 E N 0.551 120.777 120.200 0.044 0.000 2.312 42 E HA 0.579 4.929 4.350 -0.000 0.000 0.267 42 E C -0.636 176.138 176.600 0.289 0.000 0.894 42 E CA -0.945 55.551 56.400 0.159 0.000 0.773 42 E CB 2.299 32.006 29.700 0.011 0.000 1.241 42 E HN 0.733 nan 8.360 nan 0.000 0.432 43 G N 0.946 109.880 108.800 0.222 0.000 2.682 43 G HA2 0.404 4.364 3.960 -0.000 0.000 0.290 43 G HA3 0.404 4.364 3.960 -0.000 0.000 0.290 43 G C -1.547 173.357 174.900 0.006 0.000 1.425 43 G CA -0.501 44.632 45.100 0.056 0.000 0.807 43 G HN 0.227 nan 8.290 nan 0.000 0.482 44 Q N -0.280 119.513 119.800 -0.013 0.000 2.323 44 Q HA 0.583 4.923 4.340 -0.000 0.000 0.271 44 Q C -1.421 174.616 176.000 0.062 0.000 1.048 44 Q CA -0.583 55.208 55.803 -0.020 0.000 0.792 44 Q CB 2.732 31.455 28.738 -0.025 0.000 1.280 44 Q HN 0.689 nan 8.270 nan 0.000 0.441 45 F N -1.090 118.817 119.950 -0.073 0.000 2.643 45 F HA 0.805 5.332 4.527 -0.000 0.000 0.314 45 F C -0.558 175.226 175.800 -0.026 0.000 1.096 45 F CA -1.057 56.907 58.000 -0.060 0.000 0.953 45 F CB 1.408 40.359 39.000 -0.081 0.000 1.345 45 F HN 0.376 nan 8.300 nan 0.000 0.468 46 S N 0.150 115.936 115.700 0.144 0.000 2.607 46 S HA 0.901 5.371 4.470 -0.000 0.000 0.303 46 S C -0.847 173.875 174.600 0.202 0.000 1.086 46 S CA -0.329 57.902 58.200 0.052 0.000 0.995 46 S CB 1.877 65.095 63.200 0.030 0.000 1.084 46 S HN 0.891 nan 8.310 nan 0.000 0.507 47 T N 0.824 115.455 114.554 0.128 0.000 2.735 47 T HA 0.412 4.761 4.350 -0.000 0.000 0.262 47 T C 1.227 175.978 174.700 0.084 0.000 0.955 47 T CA -0.519 61.679 62.100 0.163 0.000 1.022 47 T CB 0.298 69.296 68.868 0.216 0.000 1.455 47 T HN 0.649 nan 8.240 nan 0.000 0.583 48 T N 1.520 116.115 114.554 0.068 0.000 2.812 48 T HA -0.057 4.293 4.350 -0.000 0.000 0.264 48 T C 0.823 175.505 174.700 -0.030 0.000 1.042 48 T CA 1.279 63.391 62.100 0.021 0.000 1.140 48 T CB -0.270 68.610 68.868 0.020 0.000 0.870 48 T HN 0.469 nan 8.240 nan 0.000 0.445 49 D N -0.450 119.903 120.400 -0.078 0.000 2.389 49 D HA 0.174 4.813 4.640 -0.000 0.000 0.206 49 D C 0.185 176.244 176.300 -0.401 0.000 1.055 49 D CA 0.242 54.082 54.000 -0.267 0.000 0.856 49 D CB 0.336 40.891 40.800 -0.409 0.000 0.957 49 D HN 0.468 nan 8.370 nan 0.000 0.509 50 H N -0.664 118.404 119.070 -0.004 0.000 2.895 50 H HA 0.425 4.981 4.556 -0.000 0.000 0.373 50 H C -0.946 174.330 175.328 -0.087 0.000 1.174 50 H CA -0.910 55.115 56.048 -0.038 0.000 1.144 50 H CB 1.774 31.510 29.762 -0.044 0.000 1.793 50 H HN -0.305 nan 8.280 nan 0.000 0.551 51 Q N 1.843 121.670 119.800 0.045 0.000 2.325 51 Q HA 0.444 4.784 4.340 -0.000 0.000 0.262 51 Q C -1.716 174.187 176.000 -0.163 0.000 0.968 51 Q CA -0.691 55.069 55.803 -0.071 0.000 0.877 51 Q CB 1.216 29.929 28.738 -0.042 0.000 1.253 51 Q HN 0.463 nan 8.270 nan 0.000 0.448 52 V N 4.096 123.787 119.914 -0.372 0.000 2.417 52 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 52 V C -0.295 175.571 176.094 -0.381 0.000 1.024 52 V CA -0.627 61.365 62.300 -0.513 0.000 0.861 52 V CB 1.981 33.138 31.823 -1.110 0.000 0.985 52 V HN 0.862 nan 8.190 nan 0.000 0.436 53 T N 6.477 120.906 114.554 -0.209 0.000 2.744 53 T HA 0.513 4.863 4.350 -0.000 0.000 0.291 53 T C -0.506 174.173 174.700 -0.036 0.000 0.957 53 T CA -0.112 61.931 62.100 -0.094 0.000 1.002 53 T CB 0.851 69.693 68.868 -0.043 0.000 0.919 53 T HN 0.373 nan 8.240 nan 0.000 0.468 54 L N 5.690 126.940 121.223 0.045 0.000 2.287 54 L HA 0.610 4.950 4.340 -0.000 0.000 0.287 54 L C -0.883 176.137 176.870 0.250 0.000 1.022 54 L CA -0.477 54.463 54.840 0.167 0.000 0.814 54 L CB 1.253 43.458 42.059 0.243 0.000 1.217 54 L HN 0.401 nan 8.230 nan 0.000 0.420 55 V N 4.125 124.141 119.914 0.171 0.000 2.313 55 V HA 0.277 4.397 4.120 -0.000 0.000 0.278 55 V C -0.416 175.689 176.094 0.018 0.000 1.017 55 V CA -0.746 61.577 62.300 0.038 0.000 0.823 55 V CB 1.188 32.925 31.823 -0.145 0.000 1.010 55 V HN 0.699 nan 8.190 nan 0.000 0.443 56 D N 4.883 125.238 120.400 -0.076 0.000 2.358 56 D HA 0.307 4.947 4.640 -0.000 0.000 0.258 56 D C -0.207 176.061 176.300 -0.053 0.000 1.223 56 D CA 0.216 54.102 54.000 -0.190 0.000 0.886 56 D CB 0.597 40.967 40.800 -0.716 0.000 1.120 56 D HN 0.416 nan 8.370 nan 0.000 0.482 57 L N 5.054 126.267 121.223 -0.017 0.000 2.357 57 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 57 L C -1.901 174.948 176.870 -0.036 0.000 1.080 57 L CA -2.198 52.645 54.840 0.004 0.000 0.803 57 L CB 1.125 43.165 42.059 -0.032 0.000 1.174 57 L HN 0.299 nan 8.230 nan 0.000 0.443 58 P HA 0.010 nan 4.420 nan 0.000 0.265 58 P C 0.072 177.319 177.300 -0.090 0.000 1.193 58 P CA -0.112 62.941 63.100 -0.078 0.000 0.765 58 P CB 0.437 32.063 31.700 -0.124 0.000 0.823 59 G N 2.227 110.971 108.800 -0.092 0.000 2.287 59 G HA2 0.303 4.263 3.960 -0.000 0.000 0.235 59 G HA3 0.303 4.263 3.960 -0.000 0.000 0.235 59 G C -0.199 174.608 174.900 -0.154 0.000 1.258 59 G CA 0.373 45.393 45.100 -0.133 0.000 0.884 59 G HN 0.573 nan 8.290 nan 0.000 0.518 60 T N 0.895 115.331 114.554 -0.196 0.000 2.889 60 T HA 0.401 4.751 4.350 -0.000 0.000 0.315 60 T C 0.161 174.734 174.700 -0.212 0.000 1.291 60 T CA -0.631 61.379 62.100 -0.149 0.000 1.028 60 T CB 0.992 69.841 68.868 -0.031 0.000 1.235 60 T HN 0.382 nan 8.240 nan 0.000 0.491 61 Y N 1.552 121.885 120.300 0.055 0.000 2.510 61 Y HA 0.529 5.079 4.550 -0.000 0.000 0.273 61 Y C 1.407 177.397 175.900 0.149 0.000 1.119 61 Y CA -0.099 58.047 58.100 0.078 0.000 1.286 61 Y CB 0.810 39.294 38.460 0.040 0.000 1.061 61 Y HN 0.509 nan 8.280 nan 0.000 0.542 62 S N -1.111 114.754 115.700 0.276 0.000 2.542 62 S HA 0.326 4.795 4.470 -0.000 0.000 0.276 62 S C -0.040 174.696 174.600 0.227 0.000 1.148 62 S CA -0.661 57.727 58.200 0.313 0.000 0.886 62 S CB 0.416 63.806 63.200 0.317 0.000 1.109 62 S HN 0.164 nan 8.310 nan 0.000 0.458 63 L N 2.014 123.386 121.223 0.249 0.000 2.270 63 L HA 0.115 4.455 4.340 -0.000 0.000 0.210 63 L C 1.384 178.407 176.870 0.255 0.000 1.104 63 L CA 0.632 55.606 54.840 0.223 0.000 0.804 63 L CB -0.519 41.672 42.059 0.220 0.000 0.937 63 L HN 0.578 nan 8.230 nan 0.000 0.450 72 L N 1.162 122.378 121.223 -0.012 0.000 1.990 72 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 72 L C 2.061 178.889 176.870 -0.070 0.000 1.072 72 L CA 2.291 57.109 54.840 -0.036 0.000 0.755 72 L CB -0.792 41.248 42.059 -0.031 0.000 0.889 72 L HN 0.805 nan 8.230 nan 0.000 0.432 73 D N -0.240 120.121 120.400 -0.065 0.000 2.137 73 D HA -0.310 4.330 4.640 -0.000 0.000 0.189 73 D C 1.844 178.083 176.300 -0.100 0.000 0.998 73 D CA 1.955 55.895 54.000 -0.098 0.000 0.839 73 D CB -0.336 40.428 40.800 -0.059 0.000 0.962 73 D HN 0.466 nan 8.370 nan 0.000 0.446 74 E N 0.722 120.899 120.200 -0.038 0.000 2.114 74 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 74 E C 1.920 178.515 176.600 -0.009 0.000 1.008 74 E CA 1.654 58.051 56.400 -0.005 0.000 0.810 74 E CB -0.134 29.593 29.700 0.045 0.000 0.739 74 E HN 0.378 nan 8.360 nan 0.000 0.456 75 Q N -0.026 119.763 119.800 -0.017 0.000 2.172 75 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 75 Q C 2.352 178.338 176.000 -0.024 0.000 0.964 75 Q CA 1.310 57.123 55.803 0.016 0.000 0.855 75 Q CB -0.039 28.707 28.738 0.014 0.000 0.918 75 Q HN 0.408 nan 8.270 nan 0.000 0.444 76 I N 0.936 121.402 120.570 -0.174 0.000 2.142 76 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 76 I C 2.466 178.396 176.117 -0.312 0.000 1.078 76 I CA 1.146 62.212 61.300 -0.391 0.000 1.343 76 I CB -0.468 37.048 38.000 -0.807 0.000 1.046 76 I HN 0.173 nan 8.210 nan 0.000 0.405 77 A N -0.334 122.339 122.820 -0.245 0.000 1.903 77 A HA -0.361 3.959 4.320 -0.000 0.000 0.219 77 A C 2.537 180.123 177.584 0.005 0.000 1.191 77 A CA 2.373 54.344 52.037 -0.109 0.000 0.638 77 A CB -1.562 17.396 19.000 -0.070 0.000 0.823 77 A HN 0.662 nan 8.150 nan 0.000 0.451 78 C N -1.625 117.687 119.300 0.020 0.000 2.466 78 C HA -0.084 4.376 4.460 -0.000 0.000 0.278 78 C C 2.612 177.623 174.990 0.036 0.000 1.288 78 C CA 1.323 60.362 59.018 0.034 0.000 1.722 78 C CB -1.405 26.389 27.740 0.090 0.000 2.017 78 C HN 0.731 nan 8.230 nan 0.000 0.488 79 H N -1.594 117.502 119.070 0.045 0.000 2.353 79 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 79 H C 2.094 177.474 175.328 0.087 0.000 1.090 79 H CA 2.489 58.610 56.048 0.122 0.000 1.327 79 H CB -0.677 29.179 29.762 0.157 0.000 1.383 79 H HN 0.689 nan 8.280 nan 0.000 0.508 80 Y N 1.277 121.606 120.300 0.049 0.000 2.145 80 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 80 Y C 2.635 178.518 175.900 -0.028 0.000 1.145 80 Y CA 1.504 59.635 58.100 0.051 0.000 1.148 80 Y CB -0.393 38.122 38.460 0.091 0.000 0.981 80 Y HN 0.122 nan 8.280 nan 0.000 0.507 81 I N -0.425 120.132 120.570 -0.022 0.000 2.248 81 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 81 I C 2.067 178.032 176.117 -0.254 0.000 1.107 81 I CA 1.391 62.607 61.300 -0.140 0.000 1.373 81 I CB -1.202 36.727 38.000 -0.119 0.000 1.055 81 I HN 0.322 nan 8.210 nan 0.000 0.418 82 L N -0.142 120.914 121.223 -0.279 0.000 2.446 82 L HA 0.074 4.414 4.340 -0.000 0.000 0.219 82 L C 2.544 179.245 176.870 -0.283 0.000 1.116 82 L CA 1.044 55.688 54.840 -0.327 0.000 0.844 82 L CB -0.565 41.198 42.059 -0.493 0.000 0.970 82 L HN 0.077 nan 8.230 nan 0.000 0.457 83 S N -0.585 114.933 115.700 -0.303 0.000 2.447 83 S HA 0.002 4.472 4.470 -0.000 0.000 0.233 83 S C 1.698 176.171 174.600 -0.211 0.000 1.006 83 S CA 0.978 59.033 58.200 -0.242 0.000 0.957 83 S CB -0.280 62.795 63.200 -0.208 0.000 0.773 83 S HN 0.643 nan 8.310 nan 0.000 0.507 84 G N 0.978 109.618 108.800 -0.266 0.000 2.184 84 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.264 84 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.264 84 G C 0.509 175.286 174.900 -0.205 0.000 0.975 84 G CA 0.941 45.916 45.100 -0.209 0.000 0.642 84 G HN 0.620 nan 8.290 nan 0.000 0.536 85 D N 0.695 120.930 120.400 -0.276 0.000 2.158 85 D HA 0.185 4.825 4.640 -0.000 0.000 0.197 85 D C 1.733 177.945 176.300 -0.146 0.000 0.995 85 D CA 1.897 55.781 54.000 -0.195 0.000 0.846 85 D CB -0.242 40.448 40.800 -0.183 0.000 0.941 85 D HN 1.109 nan 8.370 nan 0.000 0.456 86 A N -0.016 122.670 122.820 -0.224 0.000 2.363 86 A HA 0.189 4.509 4.320 -0.000 0.000 0.270 86 A C 0.823 178.357 177.584 -0.083 0.000 1.121 86 A CA -0.383 51.607 52.037 -0.077 0.000 0.800 86 A CB 0.641 19.642 19.000 0.000 0.000 1.052 86 A HN 0.167 nan 8.150 nan 0.000 0.493 87 D N 0.146 120.498 120.400 -0.079 0.000 2.194 87 D HA 0.070 4.710 4.640 -0.000 0.000 0.204 87 D C 0.222 176.448 176.300 -0.123 0.000 0.964 87 D CA 1.343 55.296 54.000 -0.079 0.000 0.846 87 D CB 0.120 40.853 40.800 -0.112 0.000 0.962 87 D HN 0.430 nan 8.370 nan 0.000 0.490 88 L N -0.375 120.735 121.223 -0.188 0.000 2.582 88 L HA 0.379 4.719 4.340 -0.000 0.000 0.257 88 L C -2.135 174.672 176.870 -0.106 0.000 0.974 88 L CA -0.710 53.997 54.840 -0.222 0.000 0.851 88 L CB 1.986 43.711 42.059 -0.557 0.000 1.424 88 L HN -0.269 nan 8.230 nan 0.000 0.412 89 L N 3.855 125.042 121.223 -0.060 0.000 2.346 89 L HA 0.592 4.932 4.340 -0.000 0.000 0.274 89 L C -0.798 176.069 176.870 -0.005 0.000 1.007 89 L CA -0.652 54.184 54.840 -0.007 0.000 0.818 89 L CB 1.995 44.056 42.059 0.005 0.000 1.284 89 L HN 0.522 nan 8.230 nan 0.000 0.424 90 I N 2.412 122.996 120.570 0.024 0.000 2.312 90 I HA 0.190 4.359 4.170 -0.000 0.000 0.290 90 I C -0.259 175.877 176.117 0.031 0.000 1.008 90 I CA -0.236 61.081 61.300 0.029 0.000 1.226 90 I CB 1.411 39.440 38.000 0.047 0.000 1.371 90 I HN 0.518 nan 8.210 nan 0.000 0.468 91 N N 6.540 125.252 118.700 0.020 0.000 2.485 91 N HA 0.184 4.924 4.740 -0.000 0.000 0.243 91 N C -1.031 174.489 175.510 0.017 0.000 0.987 91 N CA -0.295 52.765 53.050 0.017 0.000 0.940 91 N CB 1.366 39.859 38.487 0.009 0.000 1.122 91 N HN 0.320 nan 8.380 nan 0.000 0.509 92 V N 5.181 125.105 119.914 0.017 0.000 2.427 92 V HA 0.356 4.476 4.120 -0.000 0.000 0.268 92 V C -0.618 175.484 176.094 0.013 0.000 1.046 92 V CA -0.170 62.139 62.300 0.015 0.000 0.970 92 V CB 0.587 32.420 31.823 0.017 0.000 1.001 92 V HN 0.405 nan 8.190 nan 0.000 0.476 93 V N 6.187 126.112 119.914 0.017 0.000 2.448 93 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 93 V C -0.209 175.900 176.094 0.025 0.000 1.025 93 V CA -0.829 61.485 62.300 0.024 0.000 0.859 93 V CB 1.936 33.776 31.823 0.027 0.000 0.988 93 V HN 0.923 nan 8.190 nan 0.000 0.431 94 D N 4.042 124.461 120.400 0.032 0.000 2.344 94 D HA 0.280 4.920 4.640 -0.000 0.000 0.253 94 D C 1.040 177.360 176.300 0.034 0.000 1.255 94 D CA 0.261 54.280 54.000 0.032 0.000 0.894 94 D CB 1.722 42.547 40.800 0.041 0.000 1.067 94 D HN 0.623 nan 8.370 nan 0.000 0.492 95 A N 3.131 125.966 122.820 0.026 0.000 2.070 95 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 95 A C 1.945 179.544 177.584 0.026 0.000 1.159 95 A CA 1.518 53.569 52.037 0.024 0.000 0.656 95 A CB -0.352 18.659 19.000 0.018 0.000 0.800 95 A HN 0.577 nan 8.150 nan 0.000 0.453 96 S N -1.022 114.695 115.700 0.028 0.000 2.593 96 S HA 0.104 4.574 4.470 -0.000 0.000 0.217 96 S C 0.425 175.046 174.600 0.035 0.000 0.966 96 S CA 0.047 58.263 58.200 0.028 0.000 0.914 96 S CB -0.180 63.035 63.200 0.025 0.000 0.776 96 S HN 0.511 nan 8.310 nan 0.000 0.523 97 N N 0.923 119.649 118.700 0.044 0.000 2.646 97 N HA 0.199 4.939 4.740 -0.000 0.000 0.296 97 N C 0.076 175.624 175.510 0.064 0.000 1.886 97 N CA -0.118 52.965 53.050 0.056 0.000 0.855 97 N CB 1.187 39.715 38.487 0.069 0.000 1.336 97 N HN 0.164 nan 8.380 nan 0.000 0.496 98 L N 1.358 122.612 121.223 0.052 0.000 1.989 98 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 98 L C 2.277 179.188 176.870 0.068 0.000 1.071 98 L CA 2.121 56.992 54.840 0.052 0.000 0.749 98 L CB -0.307 41.774 42.059 0.036 0.000 0.890 98 L HN 0.338 nan 8.230 nan 0.000 0.431 99 E N -0.691 119.550 120.200 0.068 0.000 2.058 99 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 99 E C 2.458 179.133 176.600 0.126 0.000 0.997 99 E CA 1.428 57.879 56.400 0.084 0.000 0.801 99 E CB -0.206 29.540 29.700 0.077 0.000 0.746 99 E HN 0.442 nan 8.360 nan 0.000 0.450 100 R N 0.376 120.947 120.500 0.119 0.000 2.081 100 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 100 R C 1.971 178.389 176.300 0.195 0.000 1.131 100 R CA 1.750 57.934 56.100 0.141 0.000 0.960 100 R CB -0.178 30.186 30.300 0.107 0.000 0.856 100 R HN 0.244 nan 8.270 nan 0.000 0.436 101 N N 0.267 119.063 118.700 0.160 0.000 2.331 101 N HA -0.111 4.629 4.740 -0.000 0.000 0.180 101 N C 1.666 177.264 175.510 0.147 0.000 1.019 101 N CA 0.899 54.039 53.050 0.150 0.000 0.881 101 N CB 0.054 38.599 38.487 0.097 0.000 0.972 101 N HN 0.285 nan 8.380 nan 0.000 0.435 102 L N -0.110 121.195 121.223 0.137 0.000 2.395 102 L HA -0.107 4.233 4.340 -0.000 0.000 0.218 102 L C 2.078 179.019 176.870 0.119 0.000 1.130 102 L CA 0.358 55.258 54.840 0.101 0.000 0.826 102 L CB -0.346 41.754 42.059 0.068 0.000 0.941 102 L HN 0.175 nan 8.230 nan 0.000 0.451 103 Y N 0.556 120.909 120.300 0.089 0.000 2.128 103 Y HA -0.340 4.210 4.550 -0.000 0.000 0.284 103 Y C 2.372 178.341 175.900 0.114 0.000 1.154 103 Y CA 1.914 60.079 58.100 0.109 0.000 1.149 103 Y CB 0.022 38.557 38.460 0.124 0.000 0.976 103 Y HN 0.115 nan 8.280 nan 0.000 0.505 104 L N -0.552 120.819 121.223 0.247 0.000 2.056 104 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 104 L C 2.181 179.073 176.870 0.036 0.000 1.078 104 L CA 2.492 57.417 54.840 0.143 0.000 0.749 104 L CB -1.162 40.977 42.059 0.133 0.000 0.901 104 L HN 0.210 nan 8.230 nan 0.000 0.433 105 T N -0.004 114.568 114.554 0.031 0.000 2.720 105 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 105 T C 1.828 176.507 174.700 -0.034 0.000 1.037 105 T CA 1.778 63.877 62.100 -0.002 0.000 1.144 105 T CB -0.497 68.378 68.868 0.011 0.000 0.864 105 T HN 0.295 nan 8.240 nan 0.000 0.444 106 L N 1.192 122.383 121.223 -0.053 0.000 2.083 106 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 106 L C 2.479 179.311 176.870 -0.062 0.000 1.083 106 L CA 1.698 56.496 54.840 -0.071 0.000 0.752 106 L CB -0.679 41.309 42.059 -0.119 0.000 0.899 106 L HN 0.287 nan 8.230 nan 0.000 0.433 107 Q N -0.857 118.902 119.800 -0.069 0.000 2.084 107 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 107 Q C 2.250 178.082 176.000 -0.280 0.000 0.978 107 Q CA 1.784 57.553 55.803 -0.057 0.000 0.844 107 Q CB -0.350 28.438 28.738 0.084 0.000 0.898 107 Q HN 0.520 nan 8.270 nan 0.000 0.426 108 L N 0.372 121.479 121.223 -0.193 0.000 2.012 108 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 108 L C 2.343 179.103 176.870 -0.184 0.000 1.073 108 L CA 1.161 55.880 54.840 -0.201 0.000 0.748 108 L CB -0.615 41.379 42.059 -0.109 0.000 0.891 108 L HN 0.246 nan 8.230 nan 0.000 0.431 109 L N -0.692 120.460 121.223 -0.118 0.000 2.093 109 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 109 L C 2.535 179.352 176.870 -0.088 0.000 1.085 109 L CA 1.122 55.914 54.840 -0.080 0.000 0.755 109 L CB -0.545 41.489 42.059 -0.042 0.000 0.904 109 L HN 0.257 nan 8.230 nan 0.000 0.435 110 E N 0.403 120.546 120.200 -0.095 0.000 2.077 110 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 110 E C 2.311 178.801 176.600 -0.184 0.000 0.989 110 E CA 1.010 57.383 56.400 -0.045 0.000 0.800 110 E CB -0.134 29.641 29.700 0.126 0.000 0.746 110 E HN 0.454 nan 8.360 nan 0.000 0.452 111 L N -0.354 120.603 121.223 -0.443 0.000 2.353 111 L HA -0.081 4.259 4.340 -0.000 0.000 0.220 111 L C 1.537 178.271 176.870 -0.226 0.000 1.133 111 L CA 0.746 55.313 54.840 -0.456 0.000 0.798 111 L CB -0.330 41.352 42.059 -0.629 0.000 0.922 111 L HN 0.369 nan 8.230 nan 0.000 0.445 112 G N 0.442 109.149 108.800 -0.155 0.000 2.143 112 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 112 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 112 G C 0.241 175.092 174.900 -0.081 0.000 0.991 112 G CA -0.090 44.956 45.100 -0.089 0.000 0.689 112 G HN 0.314 nan 8.290 nan 0.000 0.522 113 I N 1.502 122.008 120.570 -0.108 0.000 2.496 113 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 113 I C -1.652 174.444 176.117 -0.035 0.000 1.080 113 I CA -2.152 59.099 61.300 -0.082 0.000 1.404 113 I CB 0.851 38.781 38.000 -0.117 0.000 1.403 113 I HN -0.137 nan 8.210 nan 0.000 0.539 114 P HA -0.059 nan 4.420 nan 0.000 0.261 114 P C -0.931 176.384 177.300 0.024 0.000 1.173 114 P CA 0.179 63.318 63.100 0.065 0.000 0.760 114 P CB 0.324 32.127 31.700 0.173 0.000 0.783 115 C N 4.289 123.611 119.300 0.036 0.000 2.783 115 C HA 0.611 5.071 4.460 -0.000 0.000 0.312 115 C C -0.306 174.701 174.990 0.029 0.000 1.182 115 C CA -0.289 58.737 59.018 0.012 0.000 1.432 115 C CB 1.023 28.761 27.740 -0.004 0.000 1.933 115 C HN 0.466 nan 8.230 nan 0.000 0.473 116 I N 2.585 123.166 120.570 0.019 0.000 2.499 116 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 116 I C -0.584 175.544 176.117 0.019 0.000 1.048 116 I CA -0.463 60.853 61.300 0.027 0.000 1.062 116 I CB 1.813 39.833 38.000 0.033 0.000 1.238 116 I HN 0.248 nan 8.210 nan 0.000 0.426 117 V N 5.567 125.492 119.914 0.018 0.000 2.406 117 V HA 0.485 4.605 4.120 -0.000 0.000 0.272 117 V C 0.513 176.616 176.094 0.015 0.000 1.043 117 V CA -0.409 61.901 62.300 0.015 0.000 0.915 117 V CB 1.274 33.105 31.823 0.014 0.000 0.988 117 V HN 0.799 nan 8.190 nan 0.000 0.466 118 A N 6.726 129.554 122.820 0.013 0.000 2.280 118 A HA 0.594 4.914 4.320 -0.000 0.000 0.320 118 A C -0.367 177.222 177.584 0.009 0.000 1.366 118 A CA -0.412 51.630 52.037 0.009 0.000 0.938 118 A CB 0.124 19.126 19.000 0.004 0.000 1.157 118 A HN 0.831 nan 8.150 nan 0.000 0.536 119 L N 3.315 124.543 121.223 0.009 0.000 2.315 119 L HA 0.169 4.509 4.340 -0.000 0.000 0.283 119 L C 0.114 176.989 176.870 0.008 0.000 1.089 119 L CA -0.287 54.559 54.840 0.011 0.000 0.833 119 L CB 0.480 42.545 42.059 0.011 0.000 1.170 119 L HN 0.773 nan 8.230 nan 0.000 0.442 123 D N 0.600 121.004 120.400 0.006 0.000 2.183 123 D HA 0.021 4.661 4.640 -0.000 0.000 0.203 123 D C 2.114 178.419 176.300 0.008 0.000 0.969 123 D CA 1.206 55.210 54.000 0.006 0.000 0.842 123 D CB 0.588 41.391 40.800 0.004 0.000 0.957 123 D HN 0.291 nan 8.370 nan 0.000 0.484 124 I N 1.367 121.943 120.570 0.009 0.000 2.286 124 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 124 I C 2.475 178.599 176.117 0.012 0.000 1.104 124 I CA 0.789 62.096 61.300 0.011 0.000 1.397 124 I CB -0.356 37.652 38.000 0.014 0.000 1.072 124 I HN -0.115 nan 8.210 nan 0.000 0.417 125 A N 0.646 123.474 122.820 0.013 0.000 1.845 125 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 125 A C 2.464 180.054 177.584 0.010 0.000 1.195 125 A CA 2.551 54.596 52.037 0.013 0.000 0.616 125 A CB -1.357 17.651 19.000 0.013 0.000 0.832 125 A HN 0.395 nan 8.150 nan 0.000 0.443 126 E N 0.047 120.252 120.200 0.009 0.000 2.114 126 E HA -0.294 4.055 4.350 -0.000 0.000 0.199 126 E C 2.034 178.638 176.600 0.007 0.000 1.008 126 E CA 1.902 58.307 56.400 0.007 0.000 0.810 126 E CB -0.698 29.005 29.700 0.006 0.000 0.739 126 E HN 0.473 nan 8.360 nan 0.000 0.456 127 K N -0.054 120.351 120.400 0.007 0.000 2.103 127 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 127 K C 2.188 178.792 176.600 0.008 0.000 1.048 127 K CA 1.757 58.049 56.287 0.007 0.000 0.930 127 K CB -0.085 32.419 32.500 0.008 0.000 0.716 127 K HN 0.800 nan 8.250 nan 0.000 0.444 128 Q N -0.557 119.248 119.800 0.009 0.000 2.201 128 Q HA 0.143 4.483 4.340 -0.000 0.000 0.217 128 Q C -0.804 175.201 176.000 0.009 0.000 0.860 128 Q CA -0.062 55.747 55.803 0.009 0.000 0.984 128 Q CB -0.283 28.461 28.738 0.011 0.000 1.095 128 Q HN 0.151 nan 8.270 nan 0.000 0.477 129 N N 0.227 118.932 118.700 0.008 0.000 2.747 129 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 129 N C -1.187 174.328 175.510 0.008 0.000 1.107 129 N CA 0.459 53.514 53.050 0.007 0.000 0.707 129 N CB -1.118 37.373 38.487 0.007 0.000 1.054 129 N HN 0.472 nan 8.380 nan 0.000 0.555 130 I N 0.656 121.232 120.570 0.009 0.000 2.304 130 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 130 I C 0.950 177.072 176.117 0.009 0.000 1.018 130 I CA -0.323 60.983 61.300 0.010 0.000 1.260 130 I CB 0.911 38.919 38.000 0.013 0.000 1.390 130 I HN 0.238 nan 8.210 nan 0.000 0.475 131 R N 6.810 127.314 120.500 0.008 0.000 2.589 131 R HA 0.795 5.135 4.340 -0.000 0.000 0.293 131 R C -1.076 175.228 176.300 0.007 0.000 0.963 131 R CA -0.521 55.583 56.100 0.007 0.000 0.905 131 R CB 1.532 31.835 30.300 0.005 0.000 1.144 131 R HN 0.500 nan 8.270 nan 0.000 0.459 132 I N 1.752 122.326 120.570 0.007 0.000 2.406 132 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 132 I C -0.184 175.936 176.117 0.005 0.000 0.999 132 I CA -1.479 59.825 61.300 0.007 0.000 1.124 132 I CB 1.743 39.748 38.000 0.009 0.000 1.289 132 I HN 0.812 nan 8.210 nan 0.000 0.441 133 E N 4.759 124.961 120.200 0.003 0.000 1.858 133 E HA 0.186 4.536 4.350 -0.000 0.000 0.267 133 E C 1.016 177.617 176.600 0.002 0.000 1.215 133 E CA -0.006 56.395 56.400 0.002 0.000 0.952 133 E CB 0.241 29.941 29.700 -0.001 0.000 1.058 133 E HN 0.402 nan 8.360 nan 0.000 0.407 134 I N 2.903 123.475 120.570 0.004 0.000 2.118 134 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 134 I C 1.493 177.613 176.117 0.004 0.000 1.070 134 I CA 1.432 62.735 61.300 0.005 0.000 1.327 134 I CB -0.034 37.969 38.000 0.006 0.000 1.034 134 I HN 0.494 nan 8.210 nan 0.000 0.405 135 D N 0.060 120.462 120.400 0.003 0.000 2.183 135 D HA -0.058 4.582 4.640 -0.000 0.000 0.203 135 D C 2.243 178.543 176.300 0.001 0.000 0.969 135 D CA 1.292 55.294 54.000 0.003 0.000 0.842 135 D CB -0.194 40.608 40.800 0.003 0.000 0.957 135 D HN 0.350 nan 8.370 nan 0.000 0.484 136 A N 0.385 123.205 122.820 -0.001 0.000 1.898 136 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 136 A C 2.061 179.643 177.584 -0.004 0.000 1.181 136 A CA 0.875 52.910 52.037 -0.004 0.000 0.620 136 A CB -0.613 18.384 19.000 -0.005 0.000 0.819 136 A HN 0.259 nan 8.150 nan 0.000 0.442 137 L N -0.089 121.133 121.223 -0.002 0.000 2.027 137 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 137 L C 2.598 179.468 176.870 -0.000 0.000 1.074 137 L CA 2.657 57.496 54.840 -0.001 0.000 0.745 137 L CB -0.943 41.118 42.059 0.003 0.000 0.898 137 L HN 0.354 nan 8.230 nan 0.000 0.433 138 S N -0.694 115.008 115.700 0.003 0.000 2.370 138 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 138 S C 2.141 176.742 174.600 0.002 0.000 1.033 138 S CA 1.404 59.607 58.200 0.005 0.000 1.011 138 S CB -0.516 62.688 63.200 0.007 0.000 0.852 138 S HN 0.652 nan 8.310 nan 0.000 0.457 139 A N 1.267 124.087 122.820 0.000 0.000 1.930 139 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 139 A C 2.260 179.841 177.584 -0.004 0.000 1.175 139 A CA 1.343 53.379 52.037 -0.001 0.000 0.627 139 A CB -0.527 18.472 19.000 -0.003 0.000 0.815 139 A HN 0.629 nan 8.150 nan 0.000 0.443 140 R N -0.585 119.911 120.500 -0.006 0.000 2.115 140 R HA 0.127 4.467 4.340 -0.000 0.000 0.226 140 R C 1.868 178.163 176.300 -0.009 0.000 1.100 140 R CA 1.013 57.107 56.100 -0.010 0.000 0.980 140 R CB -0.306 29.985 30.300 -0.016 0.000 0.875 140 R HN 0.486 nan 8.270 nan 0.000 0.445 141 L N -1.021 120.199 121.223 -0.006 0.000 2.179 141 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 141 L C 1.341 178.210 176.870 -0.002 0.000 1.096 141 L CA 0.887 55.724 54.840 -0.005 0.000 0.779 141 L CB -0.252 41.806 42.059 -0.002 0.000 0.922 141 L HN 0.495 nan 8.230 nan 0.000 0.443 142 G N 0.187 108.987 108.800 0.001 0.000 2.136 142 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 142 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 142 G C 0.101 175.005 174.900 0.007 0.000 0.989 142 G CA 0.067 45.169 45.100 0.003 0.000 0.682 142 G HN 0.514 nan 8.290 nan 0.000 0.522 143 C N -2.649 116.657 119.300 0.009 0.000 3.171 143 C HA 0.920 5.380 4.460 -0.000 0.000 0.308 143 C C -2.531 172.471 174.990 0.021 0.000 1.334 143 C CA -2.243 56.786 59.018 0.018 0.000 1.473 143 C CB 1.540 29.290 27.740 0.017 0.000 1.866 143 C HN 0.148 nan 8.230 nan 0.000 0.465 144 P HA 0.378 nan 4.420 nan 0.000 0.272 144 P C -0.938 176.376 177.300 0.024 0.000 1.223 144 P CA -0.074 63.043 63.100 0.030 0.000 0.784 144 P CB 0.566 32.292 31.700 0.043 0.000 0.923 145 V N 4.454 124.379 119.914 0.019 0.000 2.443 145 V HA 0.329 4.448 4.120 -0.000 0.000 0.293 145 V C -0.298 175.805 176.094 0.015 0.000 1.021 145 V CA -0.435 61.875 62.300 0.016 0.000 0.848 145 V CB 1.517 33.347 31.823 0.012 0.000 0.998 145 V HN 0.350 nan 8.190 nan 0.000 0.424 146 I N 7.228 127.807 120.570 0.014 0.000 2.382 146 I HA 0.379 4.549 4.170 -0.000 0.000 0.285 146 I C -2.363 173.758 176.117 0.007 0.000 1.007 146 I CA -2.784 58.523 61.300 0.012 0.000 1.142 146 I CB 1.927 39.935 38.000 0.014 0.000 1.289 146 I HN 0.377 nan 8.210 nan 0.000 0.453 147 P HA 0.105 nan 4.420 nan 0.000 0.265 147 P C -0.133 177.167 177.300 -0.001 0.000 1.222 147 P CA -0.105 62.997 63.100 0.003 0.000 0.767 147 P CB 0.744 32.447 31.700 0.004 0.000 0.801 148 L N 4.695 125.916 121.223 -0.003 0.000 2.391 148 L HA 0.104 4.444 4.340 -0.000 0.000 0.249 148 L C 0.437 177.301 176.870 -0.009 0.000 1.308 148 L CA -0.666 54.168 54.840 -0.010 0.000 1.209 148 L CB 0.024 42.075 42.059 -0.013 0.000 1.401 148 L HN 0.132 nan 8.230 nan 0.000 0.416 149 V N 1.576 121.485 119.914 -0.009 0.000 2.540 149 V HA -0.092 4.028 4.120 -0.000 0.000 0.297 149 V C 1.532 177.619 176.094 -0.012 0.000 1.024 149 V CA 0.623 62.918 62.300 -0.008 0.000 1.105 149 V CB 1.239 33.059 31.823 -0.006 0.000 0.938 149 V HN 0.844 nan 8.190 nan 0.000 0.482 150 S N 2.459 118.153 115.700 -0.011 0.000 2.436 150 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 150 S C 0.950 175.542 174.600 -0.013 0.000 1.014 150 S CA 0.152 58.344 58.200 -0.014 0.000 0.950 150 S CB -0.343 62.851 63.200 -0.010 0.000 0.784 150 S HN 0.717 nan 8.310 nan 0.000 0.504 151 T N 3.821 118.369 114.554 -0.010 0.000 2.829 151 T HA 0.214 4.563 4.350 -0.000 0.000 0.293 151 T C 0.372 175.065 174.700 -0.011 0.000 0.970 151 T CA 0.043 62.138 62.100 -0.009 0.000 1.168 151 T CB -0.096 68.768 68.868 -0.006 0.000 0.911 151 T HN 0.453 nan 8.240 nan 0.000 0.535 152 R N 2.170 122.664 120.500 -0.011 0.000 3.758 152 R HA -0.238 4.102 4.340 -0.000 0.000 0.299 152 R C 1.235 177.526 176.300 -0.016 0.000 1.182 152 R CA 0.540 56.632 56.100 -0.012 0.000 0.809 152 R CB -2.354 27.941 30.300 -0.009 0.000 1.249 152 R HN 1.177 nan 8.270 nan 0.000 0.497 153 G N -0.152 108.635 108.800 -0.022 0.000 2.153 153 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.252 153 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.252 153 G C 0.974 175.856 174.900 -0.029 0.000 0.994 153 G CA 0.770 45.852 45.100 -0.031 0.000 0.698 153 G HN 0.502 nan 8.290 nan 0.000 0.521 154 R N 0.030 120.518 120.500 -0.020 0.000 2.073 154 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 154 R C 3.052 179.341 176.300 -0.018 0.000 1.134 154 R CA 1.703 57.794 56.100 -0.016 0.000 0.952 154 R CB -0.674 29.620 30.300 -0.010 0.000 0.850 154 R HN 0.461 nan 8.270 nan 0.000 0.433 155 G N 2.032 110.819 108.800 -0.021 0.000 2.529 155 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 155 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 155 G C 1.408 176.285 174.900 -0.038 0.000 1.177 155 G CA 0.932 46.017 45.100 -0.025 0.000 0.773 155 G HN 0.104 nan 8.290 nan 0.000 0.573 156 I N 0.979 121.515 120.570 -0.057 0.000 2.127 156 I HA -0.126 4.044 4.170 -0.000 0.000 0.241 156 I C 2.746 178.823 176.117 -0.067 0.000 1.075 156 I CA 1.356 62.600 61.300 -0.092 0.000 1.334 156 I CB -0.975 36.954 38.000 -0.119 0.000 1.040 156 I HN 0.194 nan 8.210 nan 0.000 0.405 157 E N 1.027 121.203 120.200 -0.040 0.000 2.085 157 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 157 E C 2.301 178.902 176.600 0.002 0.000 0.994 157 E CA 1.572 57.963 56.400 -0.014 0.000 0.801 157 E CB -0.397 29.298 29.700 -0.008 0.000 0.743 157 E HN 0.510 nan 8.360 nan 0.000 0.453 158 A N 0.929 123.748 122.820 -0.002 0.000 1.930 158 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 158 A C 2.228 179.822 177.584 0.017 0.000 1.175 158 A CA 1.067 53.109 52.037 0.009 0.000 0.627 158 A CB -0.510 18.493 19.000 0.006 0.000 0.815 158 A HN 0.234 nan 8.150 nan 0.000 0.443 159 L N 0.100 121.324 121.223 0.001 0.000 2.017 159 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 159 L C 2.224 179.120 176.870 0.043 0.000 1.073 159 L CA 2.233 57.077 54.840 0.007 0.000 0.745 159 L CB -0.567 41.472 42.059 -0.034 0.000 0.894 159 L HN 0.350 nan 8.230 nan 0.000 0.432 160 K N -0.934 119.489 120.400 0.039 0.000 2.063 160 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 160 K C 2.037 178.706 176.600 0.115 0.000 1.048 160 K CA 1.668 58.022 56.287 0.112 0.000 0.928 160 K CB -0.547 32.015 32.500 0.104 0.000 0.713 160 K HN 0.263 nan 8.250 nan 0.000 0.442 161 L N 1.233 122.502 121.223 0.077 0.000 2.012 161 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 161 L C 2.255 179.179 176.870 0.090 0.000 1.073 161 L CA 1.968 56.853 54.840 0.075 0.000 0.748 161 L CB -0.698 41.391 42.059 0.049 0.000 0.891 161 L HN 0.141 nan 8.230 nan 0.000 0.431 162 A N -0.211 122.658 122.820 0.082 0.000 1.908 162 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 162 A C 2.278 179.946 177.584 0.141 0.000 1.181 162 A CA 2.264 54.358 52.037 0.095 0.000 0.627 162 A CB -1.010 18.033 19.000 0.071 0.000 0.818 162 A HN 0.553 nan 8.150 nan 0.000 0.445 163 I N -0.034 120.620 120.570 0.140 0.000 2.163 163 I HA -0.272 3.897 4.170 -0.000 0.000 0.243 163 I C 1.750 178.023 176.117 0.261 0.000 1.085 163 I CA 1.657 63.048 61.300 0.152 0.000 1.347 163 I CB -0.433 37.652 38.000 0.141 0.000 1.044 163 I HN 0.249 nan 8.210 nan 0.000 0.408 164 D N 0.559 121.108 120.400 0.249 0.000 2.263 164 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 164 D C 1.916 178.351 176.300 0.225 0.000 0.971 164 D CA 1.056 55.224 54.000 0.280 0.000 0.867 164 D CB -0.122 40.782 40.800 0.173 0.000 0.929 164 D HN 0.348 nan 8.370 nan 0.000 0.492 165 R N -0.046 120.561 120.500 0.178 0.000 2.427 165 R HA 0.081 4.421 4.340 -0.000 0.000 0.262 165 R C 0.196 176.554 176.300 0.096 0.000 0.943 165 R CA -0.418 55.746 56.100 0.107 0.000 1.081 165 R CB 0.122 30.466 30.300 0.073 0.000 1.166 165 R HN 0.266 nan 8.270 nan 0.000 0.534 166 Y N 1.881 122.206 120.300 0.042 0.000 2.550 166 Y HA 0.092 4.642 4.550 -0.000 0.000 0.343 166 Y C -0.025 175.883 175.900 0.014 0.000 1.245 166 Y CA -0.563 57.549 58.100 0.020 0.000 1.462 166 Y CB 0.549 39.011 38.460 0.004 0.000 1.340 166 Y HN -0.085 nan 8.280 nan 0.000 0.604 167 K N 1.966 122.289 120.400 -0.127 0.000 2.556 167 K HA 0.813 5.133 4.320 -0.000 0.000 0.289 167 K C -1.538 175.045 176.600 -0.028 0.000 1.040 167 K CA -0.829 55.322 56.287 -0.225 0.000 0.894 167 K CB 0.895 33.312 32.500 -0.139 0.000 1.547 167 K HN 0.889 nan 8.250 nan 0.000 0.417 168 A N 1.539 124.332 122.820 -0.045 0.000 2.531 168 A HA 0.132 4.451 4.320 -0.000 0.000 0.236 168 A C -0.228 177.362 177.584 0.009 0.000 1.062 168 A CA -0.259 51.779 52.037 0.001 0.000 0.760 168 A CB -0.480 18.510 19.000 -0.017 0.000 0.995 168 A HN 0.649 nan 8.150 nan 0.000 0.501 169 N N 1.683 120.392 118.700 0.016 0.000 2.374 169 N HA 0.043 4.783 4.740 -0.000 0.000 0.241 169 N C -0.039 175.473 175.510 0.002 0.000 1.262 169 N CA 0.123 53.179 53.050 0.011 0.000 0.880 169 N CB 0.296 38.785 38.487 0.003 0.000 1.105 169 N HN 0.586 nan 8.380 nan 0.000 0.438 170 E N 0.765 120.966 120.200 0.003 0.000 2.384 170 E HA -0.050 4.300 4.350 -0.000 0.000 0.266 170 E C 0.077 176.678 176.600 0.002 0.000 1.012 170 E CA -0.067 56.334 56.400 0.001 0.000 0.901 170 E CB 0.176 29.877 29.700 0.002 0.000 0.967 170 E HN 0.359 nan 8.360 nan 0.000 0.435 171 N N 2.340 121.041 118.700 0.002 0.000 3.243 171 N HA 0.012 4.752 4.740 -0.000 0.000 0.310 171 N C -0.827 174.689 175.510 0.010 0.000 1.313 171 N CA -0.063 52.990 53.050 0.005 0.000 1.204 171 N CB -0.052 38.438 38.487 0.005 0.000 1.483 171 N HN 0.190 nan 8.380 nan 0.000 0.553 172 V N 0.620 120.540 119.914 0.009 0.000 2.811 172 V HA 0.069 4.189 4.120 -0.000 0.000 0.302 172 V C 0.530 176.636 176.094 0.019 0.000 1.063 172 V CA -0.613 61.694 62.300 0.011 0.000 1.088 172 V CB 0.860 32.687 31.823 0.006 0.000 0.982 172 V HN 0.475 nan 8.190 nan 0.000 0.485 173 E N 4.059 124.275 120.200 0.027 0.000 2.376 173 E HA 0.147 4.497 4.350 -0.000 0.000 0.266 173 E C 0.030 176.646 176.600 0.027 0.000 1.009 173 E CA -0.099 56.325 56.400 0.041 0.000 0.902 173 E CB 0.818 30.557 29.700 0.064 0.000 0.972 173 E HN 0.656 nan 8.360 nan 0.000 0.439 174 L N 3.662 124.901 121.223 0.027 0.000 2.737 174 L HA 0.218 4.558 4.340 -0.000 0.000 0.182 174 L C 0.180 177.030 176.870 -0.033 0.000 1.361 174 L CA -0.298 54.544 54.840 0.003 0.000 0.955 174 L CB -0.158 41.909 42.059 0.013 0.000 1.267 174 L HN 0.332 nan 8.230 nan 0.000 0.572 175 V N -0.402 119.465 119.914 -0.079 0.000 2.607 175 V HA 0.065 4.185 4.120 -0.000 0.000 0.289 175 V C -0.664 175.260 176.094 -0.283 0.000 1.053 175 V CA -0.320 61.814 62.300 -0.278 0.000 0.996 175 V CB 0.943 32.417 31.823 -0.582 0.000 0.995 175 V HN 0.308 nan 8.190 nan 0.000 0.476 176 H N 3.988 122.848 119.070 -0.351 0.000 2.700 176 H HA 0.441 4.997 4.556 -0.000 0.000 0.269 176 H C -0.867 174.333 175.328 -0.213 0.000 1.222 176 H CA -0.364 55.570 56.048 -0.190 0.000 1.254 176 H CB -0.062 29.641 29.762 -0.099 0.000 1.413 176 H HN 0.575 nan 8.280 nan 0.000 0.507 177 Y N 2.364 122.596 120.300 -0.114 0.000 2.304 177 Y HA 0.350 4.900 4.550 -0.000 0.000 0.327 177 Y C 0.961 176.798 175.900 -0.105 0.000 1.209 177 Y CA -0.473 57.596 58.100 -0.053 0.000 1.299 177 Y CB 0.840 39.281 38.460 -0.032 0.000 1.249 177 Y HN 0.683 nan 8.280 nan 0.000 0.519 178 A N 2.306 125.230 122.820 0.173 0.000 2.540 178 A HA -0.046 4.274 4.320 -0.000 0.000 0.239 178 A C 1.450 179.068 177.584 0.056 0.000 1.061 178 A CA -0.429 51.675 52.037 0.111 0.000 0.758 178 A CB 0.264 19.358 19.000 0.156 0.000 0.991 178 A HN 0.931 nan 8.150 nan 0.000 0.502 179 Q N 2.458 122.268 119.800 0.017 0.000 2.118 179 Q HA -0.164 4.176 4.340 -0.000 0.000 0.211 179 Q C -0.937 175.062 176.000 -0.001 0.000 0.998 179 Q CA 3.117 58.921 55.803 0.001 0.000 0.872 179 Q CB -1.160 27.581 28.738 0.004 0.000 0.925 179 Q HN 0.671 nan 8.270 nan 0.000 0.414 180 P HA -0.080 nan 4.420 nan 0.000 0.223 180 P C 0.829 178.111 177.300 -0.029 0.000 1.151 180 P CA 0.973 64.064 63.100 -0.017 0.000 0.787 180 P CB -0.043 31.643 31.700 -0.024 0.000 0.788 181 L N -1.485 119.723 121.223 -0.024 0.000 2.027 181 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 181 L C 2.431 179.250 176.870 -0.085 0.000 1.074 181 L CA 1.235 56.041 54.840 -0.057 0.000 0.745 181 L CB -1.104 40.929 42.059 -0.043 0.000 0.898 181 L HN -0.083 nan 8.230 nan 0.000 0.433 182 L N -0.157 121.035 121.223 -0.053 0.000 2.043 182 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 182 L C 2.452 179.295 176.870 -0.044 0.000 1.075 182 L CA 1.138 55.947 54.840 -0.051 0.000 0.752 182 L CB -0.762 41.289 42.059 -0.012 0.000 0.891 182 L HN 0.380 nan 8.230 nan 0.000 0.432 183 N N -0.173 118.508 118.700 -0.032 0.000 2.058 183 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 183 N C 1.894 177.384 175.510 -0.034 0.000 1.037 183 N CA 1.244 54.278 53.050 -0.026 0.000 0.848 183 N CB -0.278 38.197 38.487 -0.019 0.000 1.021 183 N HN 0.215 nan 8.380 nan 0.000 0.422 184 E N 0.805 120.980 120.200 -0.041 0.000 2.106 184 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 184 E C 1.766 178.333 176.600 -0.055 0.000 0.984 184 E CA 0.978 57.353 56.400 -0.042 0.000 0.806 184 E CB -0.392 29.280 29.700 -0.046 0.000 0.750 184 E HN 0.342 nan 8.360 nan 0.000 0.458 185 A N 0.836 123.610 122.820 -0.076 0.000 1.898 185 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 185 A C 1.855 179.403 177.584 -0.061 0.000 1.181 185 A CA 1.732 53.716 52.037 -0.088 0.000 0.620 185 A CB -0.574 18.348 19.000 -0.131 0.000 0.819 185 A HN 0.173 nan 8.150 nan 0.000 0.442 186 D N 0.306 120.677 120.400 -0.047 0.000 2.116 186 D HA -0.174 4.465 4.640 -0.000 0.000 0.193 186 D C 2.522 178.799 176.300 -0.038 0.000 0.998 186 D CA 2.069 56.049 54.000 -0.034 0.000 0.836 186 D CB -0.417 40.369 40.800 -0.024 0.000 0.951 186 D HN 0.587 nan 8.370 nan 0.000 0.449 187 S N 0.342 116.018 115.700 -0.039 0.000 2.368 187 S HA -0.109 4.360 4.470 -0.000 0.000 0.225 187 S C 2.325 176.882 174.600 -0.071 0.000 1.030 187 S CA 0.637 58.812 58.200 -0.042 0.000 0.999 187 S CB -0.739 62.446 63.200 -0.024 0.000 0.844 187 S HN 0.250 nan 8.310 nan 0.000 0.459 188 L N 1.304 122.487 121.223 -0.066 0.000 2.083 188 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 188 L C 3.189 180.009 176.870 -0.083 0.000 1.083 188 L CA 1.107 55.897 54.840 -0.084 0.000 0.752 188 L CB -0.793 41.232 42.059 -0.057 0.000 0.899 188 L HN 0.505 nan 8.230 nan 0.000 0.433 189 A N 1.013 123.798 122.820 -0.058 0.000 1.930 189 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 189 A C 2.212 179.769 177.584 -0.045 0.000 1.175 189 A CA 1.602 53.616 52.037 -0.038 0.000 0.627 189 A CB -0.364 18.624 19.000 -0.021 0.000 0.815 189 A HN 0.514 nan 8.150 nan 0.000 0.443 190 K N -0.475 119.891 120.400 -0.056 0.000 2.439 190 K HA 0.100 4.420 4.320 -0.000 0.000 0.197 190 K C 0.174 176.730 176.600 -0.073 0.000 1.041 190 K CA 0.719 56.974 56.287 -0.053 0.000 0.970 190 K CB -0.452 32.023 32.500 -0.042 0.000 0.773 190 K HN 0.307 nan 8.250 nan 0.000 0.479 194 S N 0.955 116.661 115.700 0.010 0.000 2.555 194 S HA -0.102 4.367 4.470 -0.000 0.000 0.230 194 S C 1.258 175.861 174.600 0.005 0.000 0.978 194 S CA 1.248 59.451 58.200 0.005 0.000 0.934 194 S CB -0.193 63.008 63.200 0.001 0.000 0.766 194 S HN 0.585 nan 8.310 nan 0.000 0.533 195 D N 0.553 120.959 120.400 0.009 0.000 2.351 195 D HA -0.097 4.542 4.640 -0.000 0.000 0.216 195 D C 0.419 176.718 176.300 -0.000 0.000 0.968 195 D CA 0.466 54.469 54.000 0.006 0.000 0.899 195 D CB -0.125 40.681 40.800 0.011 0.000 0.907 195 D HN 0.448 nan 8.370 nan 0.000 0.514 196 I N 1.306 121.878 120.570 0.004 0.000 2.377 196 I HA 0.229 4.399 4.170 -0.000 0.000 0.293 196 I C -2.254 173.859 176.117 -0.007 0.000 0.987 196 I CA -2.596 58.702 61.300 -0.004 0.000 1.185 196 I CB 1.864 39.871 38.000 0.013 0.000 1.341 196 I HN -0.340 nan 8.210 nan 0.000 0.455 197 P HA -0.068 nan 4.420 nan 0.000 0.265 197 P C 0.637 177.935 177.300 -0.004 0.000 1.187 197 P CA -0.231 62.859 63.100 -0.016 0.000 0.766 197 P CB 0.564 32.246 31.700 -0.030 0.000 0.820 198 L N 4.480 125.702 121.223 -0.001 0.000 2.051 198 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 198 L C 2.121 179.001 176.870 0.017 0.000 1.076 198 L CA 2.101 56.944 54.840 0.006 0.000 0.758 198 L CB -1.019 41.041 42.059 0.002 0.000 0.890 198 L HN 0.342 nan 8.230 nan 0.000 0.433 199 K N -1.192 119.215 120.400 0.012 0.000 2.025 199 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 199 K C 2.085 178.717 176.600 0.053 0.000 1.049 199 K CA 1.726 58.028 56.287 0.024 0.000 0.933 199 K CB -0.152 32.349 32.500 0.001 0.000 0.714 199 K HN 0.548 nan 8.250 nan 0.000 0.438 200 Q N -0.111 119.704 119.800 0.025 0.000 2.119 200 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 200 Q C 2.206 178.282 176.000 0.126 0.000 0.972 200 Q CA 1.165 57.000 55.803 0.053 0.000 0.847 200 Q CB -0.007 28.708 28.738 -0.037 0.000 0.903 200 Q HN 0.280 nan 8.270 nan 0.000 0.433 201 R N 0.572 121.113 120.500 0.069 0.000 2.083 201 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 201 R C 2.313 178.648 176.300 0.057 0.000 1.137 201 R CA 1.285 57.419 56.100 0.058 0.000 0.951 201 R CB -0.186 30.129 30.300 0.025 0.000 0.851 201 R HN 0.187 nan 8.270 nan 0.000 0.434 202 R N -0.636 119.899 120.500 0.058 0.000 2.091 202 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 202 R C 2.005 178.336 176.300 0.050 0.000 1.136 202 R CA 1.738 57.859 56.100 0.035 0.000 0.959 202 R CB -0.379 29.943 30.300 0.037 0.000 0.856 202 R HN 0.351 nan 8.270 nan 0.000 0.437 203 W N 1.460 122.721 121.300 -0.066 0.000 2.355 203 W HA -0.149 4.510 4.660 -0.000 0.000 0.309 203 W C 1.676 178.153 176.519 -0.070 0.000 1.206 203 W CA 1.302 58.604 57.345 -0.071 0.000 1.284 203 W CB -0.356 29.069 29.460 -0.058 0.000 1.145 203 W HN -0.033 nan 8.180 nan 0.000 0.502 204 L N 0.327 121.619 121.223 0.116 0.000 2.042 204 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 204 L C 2.654 179.431 176.870 -0.155 0.000 1.076 204 L CA 1.631 56.449 54.840 -0.036 0.000 0.749 204 L CB -1.485 40.633 42.059 0.099 0.000 0.893 204 L HN 0.251 nan 8.230 nan 0.000 0.432 205 G N -0.440 108.293 108.800 -0.112 0.000 2.422 205 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 205 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 205 G C 1.519 176.302 174.900 -0.196 0.000 1.146 205 G CA 0.294 45.320 45.100 -0.122 0.000 0.769 205 G HN 0.134 nan 8.290 nan 0.000 0.547 206 L N 0.331 121.382 121.223 -0.286 0.000 2.046 206 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 206 L C 1.809 178.455 176.870 -0.373 0.000 1.077 206 L CA 0.808 55.426 54.840 -0.370 0.000 0.747 206 L CB -0.729 41.026 42.059 -0.506 0.000 0.896 206 L HN 0.183 nan 8.230 nan 0.000 0.432 210 E N 1.142 121.291 120.200 -0.085 0.000 2.435 210 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 210 E C 1.407 177.988 176.600 -0.033 0.000 1.029 210 E CA 0.908 57.279 56.400 -0.049 0.000 0.865 210 E CB 0.361 30.028 29.700 -0.054 0.000 0.833 210 E HN 0.500 nan 8.360 nan 0.000 0.510 211 G N 2.005 110.779 108.800 -0.043 0.000 2.175 211 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.182 211 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.182 211 G C -0.153 174.734 174.900 -0.022 0.000 1.003 211 G CA 0.036 45.120 45.100 -0.026 0.000 0.666 211 G HN 0.374 nan 8.290 nan 0.000 0.506 212 D N 0.402 120.781 120.400 -0.036 0.000 2.424 212 D HA 0.392 5.032 4.640 -0.000 0.000 0.244 212 D C 1.807 178.105 176.300 -0.004 0.000 1.134 212 D CA -0.025 53.963 54.000 -0.020 0.000 0.881 212 D CB 0.274 41.046 40.800 -0.047 0.000 1.191 212 D HN 0.199 nan 8.370 nan 0.000 0.445 213 I N 2.921 123.501 120.570 0.016 0.000 2.628 213 I HA -0.087 4.083 4.170 -0.000 0.000 0.255 213 I C 2.604 178.749 176.117 0.047 0.000 1.119 213 I CA 0.520 61.834 61.300 0.023 0.000 1.448 213 I CB -0.982 37.028 38.000 0.017 0.000 1.133 213 I HN 0.547 nan 8.210 nan 0.000 0.438 214 Y N 1.200 121.544 120.300 0.072 0.000 2.241 214 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 214 Y C 2.832 178.861 175.900 0.216 0.000 1.166 214 Y CA 2.276 60.452 58.100 0.126 0.000 1.203 214 Y CB -1.298 37.254 38.460 0.154 0.000 0.977 214 Y HN 0.218 nan 8.280 nan 0.000 0.529 215 S N -1.113 114.697 115.700 0.183 0.000 2.382 215 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 215 S C 2.088 176.818 174.600 0.216 0.000 1.027 215 S CA 1.118 59.453 58.200 0.225 0.000 0.991 215 S CB -0.381 62.842 63.200 0.038 0.000 0.823 215 S HN 0.767 nan 8.310 nan 0.000 0.469 216 R N 1.082 121.645 120.500 0.105 0.000 2.133 216 R HA -0.126 4.214 4.340 -0.000 0.000 0.247 216 R C 2.411 178.740 176.300 0.049 0.000 1.151 216 R CA 1.332 57.470 56.100 0.064 0.000 0.971 216 R CB -0.486 29.832 30.300 0.031 0.000 0.866 216 R HN 0.412 nan 8.270 nan 0.000 0.447 217 A N -0.133 122.694 122.820 0.012 0.000 2.024 217 A HA -0.176 4.143 4.320 -0.000 0.000 0.220 217 A C 1.449 178.887 177.584 -0.243 0.000 1.164 217 A CA 1.247 53.195 52.037 -0.149 0.000 0.643 217 A CB -0.445 18.392 19.000 -0.272 0.000 0.806 217 A HN 0.392 nan 8.150 nan 0.000 0.451 218 Y N -1.333 118.999 120.300 0.053 0.000 2.503 218 Y HA 0.339 4.889 4.550 -0.000 0.000 0.278 218 Y C 2.385 178.303 175.900 0.031 0.000 1.111 218 Y CA 0.362 58.490 58.100 0.047 0.000 1.270 218 Y CB -0.027 38.465 38.460 0.054 0.000 1.063 218 Y HN 0.264 nan 8.280 nan 0.000 0.548 219 A N 0.152 123.066 122.820 0.156 0.000 2.278 219 A HA 0.429 4.749 4.320 -0.000 0.000 0.212 219 A C 2.030 179.645 177.584 0.052 0.000 1.213 219 A CA 0.734 52.829 52.037 0.098 0.000 0.840 219 A CB -1.269 17.777 19.000 0.077 0.000 0.866 219 A HN 0.514 nan 8.150 nan 0.000 0.489 220 G N 0.552 109.378 108.800 0.044 0.000 2.690 220 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.334 220 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.334 220 G C 0.912 175.833 174.900 0.035 0.000 1.250 220 G CA 0.930 46.047 45.100 0.030 0.000 0.994 220 G HN 0.504 nan 8.290 nan 0.000 0.549 221 E N 0.991 121.213 120.200 0.035 0.000 2.160 221 E HA 0.009 4.359 4.350 -0.000 0.000 0.195 221 E C 2.992 179.664 176.600 0.119 0.000 0.991 221 E CA 1.142 57.586 56.400 0.073 0.000 0.810 221 E CB -0.331 29.407 29.700 0.062 0.000 0.742 221 E HN 0.709 nan 8.360 nan 0.000 0.466 222 A N 1.558 124.400 122.820 0.038 0.000 1.997 222 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 222 A C 2.307 179.967 177.584 0.127 0.000 1.172 222 A CA 2.064 54.116 52.037 0.025 0.000 0.645 222 A CB -0.745 18.245 19.000 -0.017 0.000 0.813 222 A HN 0.368 nan 8.150 nan 0.000 0.454 223 S N 0.257 116.016 115.700 0.097 0.000 2.474 223 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 223 S C 1.768 176.410 174.600 0.070 0.000 0.997 223 S CA 1.093 59.334 58.200 0.069 0.000 0.949 223 S CB -0.535 62.688 63.200 0.039 0.000 0.766 223 S HN 0.862 nan 8.310 nan 0.000 0.517 224 Q N 0.119 119.981 119.800 0.104 0.000 2.451 224 Q HA 0.044 4.383 4.340 -0.000 0.000 0.206 224 Q C 1.199 177.141 176.000 -0.096 0.000 0.947 224 Q CA 0.773 56.573 55.803 -0.005 0.000 0.937 224 Q CB -0.562 28.143 28.738 -0.055 0.000 1.025 224 Q HN 0.767 nan 8.270 nan 0.000 0.511 225 H N -0.260 118.804 119.070 -0.010 0.000 2.592 225 H HA 0.082 4.638 4.556 -0.000 0.000 0.265 225 H C 1.801 177.118 175.328 -0.018 0.000 0.955 225 H CA 0.067 56.107 56.048 -0.013 0.000 1.175 225 H CB 0.707 30.462 29.762 -0.012 0.000 1.433 225 H HN 0.162 nan 8.280 nan 0.000 0.537 226 L N 1.781 123.057 121.223 0.089 0.000 2.017 226 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 226 L C 1.391 178.267 176.870 0.011 0.000 1.073 226 L CA 1.796 56.657 54.840 0.036 0.000 0.745 226 L CB -0.400 41.671 42.059 0.019 0.000 0.894 226 L HN -0.027 nan 8.230 nan 0.000 0.432 227 D N -0.015 120.385 120.400 0.001 0.000 2.117 227 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 227 D C 2.240 178.533 176.300 -0.011 0.000 0.987 227 D CA 1.550 55.544 54.000 -0.010 0.000 0.829 227 D CB -0.358 40.433 40.800 -0.016 0.000 0.961 227 D HN 0.497 nan 8.370 nan 0.000 0.460 228 A N 1.021 123.834 122.820 -0.012 0.000 1.883 228 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 228 A C 2.312 179.896 177.584 0.001 0.000 1.186 228 A CA 2.506 54.537 52.037 -0.009 0.000 0.624 228 A CB -1.026 17.965 19.000 -0.014 0.000 0.822 228 A HN 0.238 nan 8.150 nan 0.000 0.444 229 A N -0.330 122.497 122.820 0.012 0.000 1.873 229 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 229 A C 2.225 179.801 177.584 -0.012 0.000 1.193 229 A CA 1.712 53.751 52.037 0.004 0.000 0.629 229 A CB -0.761 18.242 19.000 0.006 0.000 0.826 229 A HN 0.488 nan 8.150 nan 0.000 0.447 230 L N -0.941 120.273 121.223 -0.014 0.000 2.046 230 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 230 L C 3.103 179.961 176.870 -0.020 0.000 1.077 230 L CA 1.045 55.872 54.840 -0.021 0.000 0.747 230 L CB -0.496 41.552 42.059 -0.019 0.000 0.896 230 L HN 0.472 nan 8.230 nan 0.000 0.432 231 A N -0.235 122.575 122.820 -0.016 0.000 1.933 231 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 231 A C 2.393 179.967 177.584 -0.017 0.000 1.175 231 A CA 1.650 53.678 52.037 -0.016 0.000 0.628 231 A CB -0.502 18.490 19.000 -0.014 0.000 0.814 231 A HN 0.309 nan 8.150 nan 0.000 0.444 232 R N -0.581 119.909 120.500 -0.016 0.000 2.070 232 R HA -0.025 4.315 4.340 -0.000 0.000 0.233 232 R C 2.082 178.368 176.300 -0.024 0.000 1.137 232 R CA 1.459 57.549 56.100 -0.016 0.000 0.945 232 R CB -0.407 29.886 30.300 -0.012 0.000 0.845 232 R HN 0.530 nan 8.270 nan 0.000 0.430 233 L N 0.191 121.396 121.223 -0.030 0.000 2.042 233 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 233 L C 2.479 179.318 176.870 -0.052 0.000 1.076 233 L CA 1.453 56.266 54.840 -0.044 0.000 0.749 233 L CB -0.310 41.719 42.059 -0.050 0.000 0.893 233 L HN 0.245 nan 8.230 nan 0.000 0.432 234 R N -0.300 120.176 120.500 -0.041 0.000 2.285 234 R HA -0.116 4.224 4.340 -0.000 0.000 0.213 234 R C 1.691 177.971 176.300 -0.034 0.000 1.068 234 R CA 0.931 57.007 56.100 -0.039 0.000 1.004 234 R CB -0.293 29.991 30.300 -0.027 0.000 0.873 234 R HN 0.510 nan 8.270 nan 0.000 0.467 235 N N -0.067 118.616 118.700 -0.030 0.000 2.354 235 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 235 N C 0.109 175.601 175.510 -0.029 0.000 1.021 235 N CA 0.627 53.663 53.050 -0.024 0.000 0.887 235 N CB 0.341 38.817 38.487 -0.018 0.000 0.974 235 N HN 0.115 nan 8.380 nan 0.000 0.437 239 D N 0.088 120.496 120.400 0.013 0.000 2.411 239 D HA 0.160 4.800 4.640 -0.000 0.000 0.239 239 D C -1.933 174.409 176.300 0.071 0.000 1.307 239 D CA -1.221 52.819 54.000 0.066 0.000 0.930 239 D CB 2.274 43.148 40.800 0.124 0.000 1.395 239 D HN -0.159 nan 8.370 nan 0.000 0.536 240 P HA -0.247 nan 4.420 nan 0.000 0.215 240 P C 1.318 178.654 177.300 0.061 0.000 1.157 240 P CA 1.024 64.111 63.100 -0.022 0.000 0.874 240 P CB 0.338 32.013 31.700 -0.043 0.000 0.790 241 A N 0.011 122.859 122.820 0.048 0.000 1.972 241 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 241 A C 2.363 180.005 177.584 0.097 0.000 1.169 241 A CA 1.090 53.159 52.037 0.054 0.000 0.635 241 A CB -1.446 17.571 19.000 0.028 0.000 0.810 241 A HN 0.136 nan 8.150 nan 0.000 0.446 242 L N -1.262 120.033 121.223 0.120 0.000 2.131 242 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 242 L C 2.294 179.255 176.870 0.152 0.000 1.087 242 L CA 1.930 56.841 54.840 0.119 0.000 0.767 242 L CB -0.936 41.182 42.059 0.099 0.000 0.917 242 L HN 0.490 nan 8.230 nan 0.000 0.441 243 H N -0.259 118.853 119.070 0.070 0.000 2.387 243 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 243 H C 2.198 177.618 175.328 0.154 0.000 1.099 243 H CA 1.884 57.990 56.048 0.097 0.000 1.315 243 H CB -0.043 29.770 29.762 0.085 0.000 1.380 243 H HN 0.292 nan 8.280 nan 0.000 0.513 244 I N -0.333 120.404 120.570 0.279 0.000 2.202 244 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 244 I C 2.605 178.892 176.117 0.284 0.000 1.091 244 I CA 0.988 62.478 61.300 0.318 0.000 1.368 244 I CB -0.330 37.770 38.000 0.167 0.000 1.058 244 I HN 0.304 nan 8.210 nan 0.000 0.410 245 A N 0.239 123.179 122.820 0.200 0.000 1.883 245 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 245 A C 2.066 179.762 177.584 0.187 0.000 1.186 245 A CA 2.105 54.255 52.037 0.188 0.000 0.624 245 A CB -0.688 18.381 19.000 0.115 0.000 0.822 245 A HN 0.359 nan 8.150 nan 0.000 0.444 246 D N -0.278 120.199 120.400 0.129 0.000 2.144 246 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 246 D C 2.204 178.585 176.300 0.135 0.000 0.984 246 D CA 1.444 55.514 54.000 0.118 0.000 0.834 246 D CB -0.173 40.628 40.800 0.002 0.000 0.955 246 D HN 0.422 nan 8.370 nan 0.000 0.465 247 A N 0.818 123.692 122.820 0.089 0.000 1.929 247 A HA -0.106 4.213 4.320 -0.000 0.000 0.216 247 A C 2.196 179.742 177.584 -0.062 0.000 1.176 247 A CA 0.708 52.731 52.037 -0.024 0.000 0.628 247 A CB -0.241 18.677 19.000 -0.136 0.000 0.816 247 A HN 0.087 nan 8.150 nan 0.000 0.444 248 R N -1.788 118.730 120.500 0.031 0.000 2.083 248 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 248 R C 2.182 178.551 176.300 0.115 0.000 1.137 248 R CA 1.931 58.070 56.100 0.065 0.000 0.951 248 R CB -0.630 29.785 30.300 0.193 0.000 0.851 248 R HN 0.724 nan 8.270 nan 0.000 0.434 249 Y N 1.715 122.068 120.300 0.089 0.000 2.181 249 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 249 Y C 2.543 178.463 175.900 0.033 0.000 1.146 249 Y CA 1.725 59.874 58.100 0.082 0.000 1.164 249 Y CB -0.366 38.134 38.460 0.067 0.000 0.982 249 Y HN 0.072 nan 8.280 nan 0.000 0.515 250 Q N -0.360 119.363 119.800 -0.129 0.000 2.061 250 Q HA -0.291 4.049 4.340 -0.000 0.000 0.204 250 Q C 2.565 178.431 176.000 -0.224 0.000 0.984 250 Q CA 2.281 57.954 55.803 -0.217 0.000 0.846 250 Q CB -0.816 27.891 28.738 -0.051 0.000 0.902 250 Q HN 0.682 nan 8.270 nan 0.000 0.421 251 C N 0.387 119.600 119.300 -0.146 0.000 2.413 251 C HA -0.150 4.310 4.460 -0.000 0.000 0.276 251 C C 2.624 177.540 174.990 -0.124 0.000 1.236 251 C CA 0.614 59.559 59.018 -0.121 0.000 1.735 251 C CB -1.170 26.507 27.740 -0.104 0.000 2.031 251 C HN 0.611 nan 8.230 nan 0.000 0.474 252 I N 1.553 122.049 120.570 -0.124 0.000 2.202 252 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 252 I C 2.922 178.950 176.117 -0.149 0.000 1.091 252 I CA 1.925 63.172 61.300 -0.088 0.000 1.368 252 I CB -1.772 36.233 38.000 0.008 0.000 1.058 252 I HN 0.441 nan 8.210 nan 0.000 0.410 253 A N 0.845 123.472 122.820 -0.321 0.000 1.969 253 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 253 A C 2.556 180.024 177.584 -0.192 0.000 1.169 253 A CA 1.560 53.404 52.037 -0.321 0.000 0.635 253 A CB -0.561 18.047 19.000 -0.654 0.000 0.810 253 A HN 0.409 nan 8.150 nan 0.000 0.445 254 A N 0.030 122.742 122.820 -0.181 0.000 1.898 254 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 254 A C 2.080 179.617 177.584 -0.079 0.000 1.181 254 A CA 1.454 53.423 52.037 -0.114 0.000 0.620 254 A CB -0.538 18.399 19.000 -0.106 0.000 0.819 254 A HN 0.480 nan 8.150 nan 0.000 0.442 255 I N -0.662 119.864 120.570 -0.074 0.000 2.179 255 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 255 I C 2.412 178.508 176.117 -0.036 0.000 1.088 255 I CA 1.170 62.442 61.300 -0.047 0.000 1.357 255 I CB -0.368 37.609 38.000 -0.038 0.000 1.051 255 I HN 0.367 nan 8.210 nan 0.000 0.409 256 C N 0.471 119.747 119.300 -0.040 0.000 2.435 256 C HA -0.137 4.323 4.460 -0.000 0.000 0.279 256 C C 2.373 177.351 174.990 -0.021 0.000 1.321 256 C CA 0.524 59.529 59.018 -0.022 0.000 1.752 256 C CB -1.063 26.669 27.740 -0.014 0.000 1.959 256 C HN 0.515 nan 8.230 nan 0.000 0.500 257 D N 0.686 121.066 120.400 -0.033 0.000 2.144 257 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 257 D C 2.175 178.464 176.300 -0.019 0.000 0.984 257 D CA 1.081 55.066 54.000 -0.025 0.000 0.834 257 D CB -0.310 40.470 40.800 -0.033 0.000 0.955 257 D HN 0.295 nan 8.370 nan 0.000 0.465 258 V N 0.246 120.147 119.914 -0.022 0.000 2.407 258 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 258 V C 2.485 178.572 176.094 -0.011 0.000 1.041 258 V CA 0.838 63.127 62.300 -0.017 0.000 1.040 258 V CB -0.079 31.733 31.823 -0.020 0.000 0.671 258 V HN 0.044 nan 8.190 nan 0.000 0.455 259 V N 0.188 120.096 119.914 -0.010 0.000 2.535 259 V HA -0.010 4.110 4.120 -0.000 0.000 0.246 259 V C 1.466 177.559 176.094 -0.001 0.000 1.045 259 V CA 1.258 63.555 62.300 -0.005 0.000 1.058 259 V CB 0.128 31.948 31.823 -0.005 0.000 0.689 259 V HN 0.680 nan 8.190 nan 0.000 0.461 260 S N 0.000 115.700 115.700 0.000 0.000 2.498 260 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 260 S CA 0.000 58.203 58.200 0.004 0.000 1.107 260 S CB 0.000 63.205 63.200 0.008 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517