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 3nh7_1_M DATA FIRST_RESID 2 DATA SEQUENCE IELTQPPSVS VAPGQTARIS cSGDSLGSKY VIWYQQKPGQ APVLVIYDDS DATA SEQUENCE NRPSGIPERF SGSNSGNTAT LTISGTQAED EADYYcSTFT MSGNGTVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.129 176.117 0.020 0.000 1.063 2 I CA 0.000 61.316 61.300 0.026 0.000 1.566 2 I CB 0.000 38.015 38.000 0.025 0.000 1.214 3 E N 1.435 121.646 120.200 0.018 0.000 2.307 3 E HA 0.422 4.772 4.350 -0.000 0.000 0.280 3 E C -1.821 174.792 176.600 0.021 0.000 0.900 3 E CA -0.618 55.795 56.400 0.023 0.000 0.790 3 E CB 1.553 31.269 29.700 0.026 0.000 1.261 3 E HN -0.024 nan 8.360 nan 0.000 0.405 4 L N 2.842 124.081 121.223 0.026 0.000 2.295 4 L HA 0.460 4.800 4.340 -0.000 0.000 0.285 4 L C 0.053 176.947 176.870 0.040 0.000 1.035 4 L CA -0.315 54.536 54.840 0.019 0.000 0.806 4 L CB 1.698 43.755 42.059 -0.002 0.000 1.214 4 L HN 0.468 nan 8.230 nan 0.000 0.426 5 T N 3.571 118.147 114.554 0.037 0.000 2.809 5 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 5 T C -0.309 174.426 174.700 0.058 0.000 1.015 5 T CA -0.516 61.612 62.100 0.048 0.000 0.954 5 T CB 0.891 69.782 68.868 0.038 0.000 0.950 5 T HN 0.459 nan 8.240 nan 0.000 0.450 6 Q N 3.435 123.277 119.800 0.071 0.000 2.306 6 Q HA 0.476 4.816 4.340 -0.000 0.000 0.265 6 Q C -2.333 173.704 176.000 0.061 0.000 1.022 6 Q CA -2.326 53.529 55.803 0.086 0.000 0.853 6 Q CB 1.817 30.622 28.738 0.111 0.000 1.327 6 Q HN 0.381 nan 8.270 nan 0.000 0.449 7 P HA 0.080 nan 4.420 nan 0.000 0.271 7 P C -2.358 174.952 177.300 0.017 0.000 1.218 7 P CA -1.259 61.855 63.100 0.024 0.000 0.780 7 P CB 0.635 32.342 31.700 0.012 0.000 0.901 8 P HA -0.053 nan 4.420 nan 0.000 0.221 8 P C 0.368 177.654 177.300 -0.024 0.000 1.150 8 P CA 1.216 64.312 63.100 -0.007 0.000 0.800 8 P CB 0.185 31.877 31.700 -0.013 0.000 0.787 9 S N -2.124 113.554 115.700 -0.037 0.000 2.537 9 S HA 0.586 5.056 4.470 -0.000 0.000 0.271 9 S C -1.436 173.127 174.600 -0.063 0.000 1.148 9 S CA -0.696 57.471 58.200 -0.056 0.000 0.868 9 S CB 1.607 64.751 63.200 -0.093 0.000 1.115 9 S HN -0.219 nan 8.310 nan 0.000 0.461 10 V N 2.325 122.204 119.914 -0.058 0.000 2.932 10 V HA 0.845 4.965 4.120 -0.000 0.000 0.307 10 V C -0.613 175.443 176.094 -0.064 0.000 1.147 10 V CA -0.258 62.006 62.300 -0.060 0.000 0.951 10 V CB 2.225 34.021 31.823 -0.045 0.000 1.031 10 V HN 1.326 nan 8.190 nan 0.000 0.426 11 S N 2.865 118.522 115.700 -0.072 0.000 2.570 11 S HA 0.980 5.450 4.470 -0.000 0.000 0.286 11 S C -0.920 173.654 174.600 -0.043 0.000 1.099 11 S CA -0.721 57.441 58.200 -0.062 0.000 0.913 11 S CB 2.104 65.250 63.200 -0.091 0.000 1.085 11 S HN 1.486 nan 8.310 nan 0.000 0.480 12 V N -1.386 118.514 119.914 -0.024 0.000 3.049 12 V HA 0.975 5.095 4.120 -0.000 0.000 0.309 12 V C 0.102 176.199 176.094 0.005 0.000 1.148 12 V CA -1.093 61.195 62.300 -0.020 0.000 0.990 12 V CB 0.985 32.783 31.823 -0.041 0.000 1.039 12 V HN 1.435 nan 8.190 nan 0.000 0.430 13 A N 3.318 126.141 122.820 0.004 0.000 2.388 13 A HA 0.747 5.067 4.320 -0.000 0.000 0.257 13 A C -2.174 175.414 177.584 0.007 0.000 1.095 13 A CA -1.509 50.538 52.037 0.017 0.000 0.791 13 A CB -0.256 18.751 19.000 0.013 0.000 1.029 13 A HN 0.826 nan 8.150 nan 0.000 0.489 14 P HA 0.074 nan 4.420 nan 0.000 0.260 14 P C 0.973 178.269 177.300 -0.006 0.000 1.172 14 P CA 1.809 64.915 63.100 0.010 0.000 0.760 14 P CB 0.510 32.222 31.700 0.019 0.000 0.773 15 G N 2.110 110.898 108.800 -0.020 0.000 2.279 15 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.223 15 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.223 15 G C 0.258 175.133 174.900 -0.043 0.000 1.015 15 G CA -0.138 44.944 45.100 -0.029 0.000 0.621 15 G HN 0.578 nan 8.290 nan 0.000 0.506 16 Q N 0.590 120.364 119.800 -0.042 0.000 2.316 16 Q HA 0.601 4.941 4.340 -0.000 0.000 0.215 16 Q C 0.056 176.008 176.000 -0.080 0.000 1.020 16 Q CA 0.299 56.070 55.803 -0.053 0.000 0.970 16 Q CB 0.676 29.390 28.738 -0.041 0.000 1.187 16 Q HN 0.217 nan 8.270 nan 0.000 0.546 17 T N 0.983 115.485 114.554 -0.087 0.000 2.806 17 T HA 0.537 4.886 4.350 -0.000 0.000 0.290 17 T C -0.821 173.803 174.700 -0.127 0.000 0.966 17 T CA -0.519 61.510 62.100 -0.119 0.000 1.060 17 T CB 0.934 69.737 68.868 -0.109 0.000 0.927 17 T HN 0.571 nan 8.240 nan 0.000 0.485 18 A N 4.113 126.831 122.820 -0.171 0.000 2.305 18 A HA 0.728 5.048 4.320 -0.000 0.000 0.322 18 A C -0.008 177.454 177.584 -0.204 0.000 1.187 18 A CA -0.794 51.138 52.037 -0.174 0.000 0.825 18 A CB 0.685 19.571 19.000 -0.191 0.000 1.164 18 A HN 0.818 nan 8.150 nan 0.000 0.498 19 R N 1.762 122.165 120.500 -0.162 0.000 2.409 19 R HA 0.543 4.883 4.340 -0.000 0.000 0.313 19 R C -1.436 174.782 176.300 -0.137 0.000 0.953 19 R CA -0.183 55.821 56.100 -0.160 0.000 0.849 19 R CB 1.661 31.895 30.300 -0.110 0.000 1.171 19 R HN 0.698 nan 8.270 nan 0.000 0.458 20 I N 2.453 122.914 120.570 -0.182 0.000 2.389 20 I HA 0.235 4.404 4.170 -0.000 0.000 0.288 20 I C 0.299 176.448 176.117 0.054 0.000 0.999 20 I CA -0.481 60.769 61.300 -0.083 0.000 1.129 20 I CB 1.933 39.857 38.000 -0.127 0.000 1.288 20 I HN 0.602 nan 8.210 nan 0.000 0.444 21 S N 4.969 120.748 115.700 0.133 0.000 2.690 21 S HA 0.679 5.149 4.470 -0.000 0.000 0.291 21 S C -0.618 174.145 174.600 0.273 0.000 1.138 21 S CA -0.650 57.665 58.200 0.192 0.000 1.013 21 S CB 2.075 65.332 63.200 0.096 0.000 1.053 21 S HN 0.771 nan 8.310 nan 0.000 0.539 22 c N 2.775 121.515 118.600 0.233 0.000 2.727 22 c HA 0.759 5.329 4.570 -0.000 0.000 0.369 22 c C -0.553 173.579 174.090 0.071 0.000 1.067 22 c CA 0.058 56.463 56.329 0.127 0.000 1.273 22 c CB 0.069 42.586 42.510 0.012 0.000 1.778 22 c HN 1.205 nan 8.230 nan 0.000 0.467 23 S N 4.325 120.052 115.700 0.046 0.000 2.568 23 S HA 1.023 5.493 4.470 -0.000 0.000 0.293 23 S C -0.374 174.237 174.600 0.017 0.000 1.089 23 S CA 0.113 58.332 58.200 0.031 0.000 0.945 23 S CB 1.927 65.147 63.200 0.033 0.000 1.077 23 S HN 2.130 nan 8.310 nan 0.000 0.485 24 G N 0.394 109.200 108.800 0.010 0.000 2.466 24 G HA2 0.449 4.408 3.960 -0.000 0.000 0.291 24 G HA3 0.449 4.408 3.960 -0.000 0.000 0.291 24 G C -2.176 172.725 174.900 0.002 0.000 1.460 24 G CA -0.917 44.187 45.100 0.007 0.000 0.791 24 G HN 0.631 nan 8.290 nan 0.000 0.505 25 D N 0.978 121.379 120.400 0.003 0.000 2.451 25 D HA 0.370 5.010 4.640 -0.000 0.000 0.254 25 D C 1.063 177.358 176.300 -0.008 0.000 1.204 25 D CA 1.399 55.398 54.000 -0.001 0.000 0.896 25 D CB 0.637 41.438 40.800 0.002 0.000 1.136 25 D HN 0.633 nan 8.370 nan 0.000 0.499 26 S N 0.860 116.553 115.700 -0.012 0.000 3.533 26 S HA -0.234 4.236 4.470 -0.000 0.000 0.347 26 S C 1.413 175.994 174.600 -0.032 0.000 1.101 26 S CA -0.018 58.168 58.200 -0.023 0.000 1.009 26 S CB -1.247 61.938 63.200 -0.024 0.000 0.916 26 S HN 0.602 nan 8.310 nan 0.000 0.496 27 L N 0.724 121.931 121.223 -0.026 0.000 2.081 27 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 27 L C 2.468 179.303 176.870 -0.058 0.000 1.080 27 L CA 2.137 56.957 54.840 -0.033 0.000 0.754 27 L CB -1.007 41.041 42.059 -0.019 0.000 0.893 27 L HN 0.664 nan 8.230 nan 0.000 0.433 28 G N -1.417 107.350 108.800 -0.055 0.000 2.586 28 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 28 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 28 G C 1.347 176.171 174.900 -0.127 0.000 1.128 28 G CA 0.845 45.897 45.100 -0.080 0.000 0.774 28 G HN 0.571 nan 8.290 nan 0.000 0.543 29 S N -1.152 114.479 115.700 -0.114 0.000 2.572 29 S HA 0.384 4.854 4.470 -0.000 0.000 0.228 29 S C 0.457 174.959 174.600 -0.162 0.000 0.963 29 S CA -0.539 57.580 58.200 -0.135 0.000 0.939 29 S CB 0.375 63.523 63.200 -0.086 0.000 0.804 29 S HN 0.275 nan 8.310 nan 0.000 0.480 30 K N 0.546 120.844 120.400 -0.170 0.000 2.375 30 K HA 0.398 4.717 4.320 -0.000 0.000 0.249 30 K C -1.668 174.820 176.600 -0.186 0.000 0.942 30 K CA -0.735 55.471 56.287 -0.135 0.000 0.806 30 K CB 1.428 33.897 32.500 -0.051 0.000 1.227 30 K HN 0.151 nan 8.250 nan 0.000 0.430 31 Y N 0.904 121.194 120.300 -0.016 0.000 2.359 31 Y HA 0.141 4.691 4.550 -0.000 0.000 0.334 31 Y C 0.335 176.234 175.900 -0.001 0.000 1.058 31 Y CA -0.454 57.649 58.100 0.005 0.000 1.244 31 Y CB 0.977 39.449 38.460 0.020 0.000 1.187 31 Y HN 0.157 nan 8.280 nan 0.000 0.510 32 V N 5.579 125.574 119.914 0.134 0.000 2.612 32 V HA 0.423 4.542 4.120 -0.000 0.000 0.301 32 V C -0.037 176.067 176.094 0.017 0.000 1.046 32 V CA -0.856 61.447 62.300 0.004 0.000 0.946 32 V CB 1.685 33.469 31.823 -0.064 0.000 1.003 32 V HN 0.510 nan 8.190 nan 0.000 0.459 33 I N 1.729 122.216 120.570 -0.138 0.000 2.608 33 I HA 0.475 4.645 4.170 -0.000 0.000 0.295 33 I C -1.327 174.607 176.117 -0.304 0.000 1.049 33 I CA -0.536 60.697 61.300 -0.111 0.000 1.063 33 I CB 2.022 39.961 38.000 -0.101 0.000 1.248 33 I HN 0.652 nan 8.210 nan 0.000 0.424 34 W N 4.027 125.180 121.300 -0.245 0.000 2.736 34 W HA 0.614 5.273 4.660 -0.001 0.000 0.335 34 W C -1.040 175.272 176.519 -0.345 0.000 1.059 34 W CA -0.367 56.890 57.345 -0.146 0.000 1.226 34 W CB 1.486 30.963 29.460 0.029 0.000 1.416 34 W HN 0.235 nan 8.180 nan 0.000 0.505 35 Y N 1.064 121.682 120.300 0.531 0.000 2.485 35 Y HA 0.383 4.933 4.550 -0.000 0.000 0.345 35 Y C 0.038 176.149 175.900 0.352 0.000 0.998 35 Y CA -1.386 56.941 58.100 0.378 0.000 1.059 35 Y CB 2.011 40.658 38.460 0.312 0.000 1.234 35 Y HN 0.331 nan 8.280 nan 0.000 0.461 36 Q N 3.064 123.042 119.800 0.296 0.000 2.282 36 Q HA 0.426 4.765 4.340 -0.000 0.000 0.260 36 Q C -1.447 174.533 176.000 -0.033 0.000 0.964 36 Q CA -0.827 54.920 55.803 -0.092 0.000 0.880 36 Q CB 1.889 30.560 28.738 -0.112 0.000 1.286 36 Q HN 0.810 nan 8.270 nan 0.000 0.445 37 Q N 3.624 123.348 119.800 -0.125 0.000 2.269 37 Q HA 0.343 4.683 4.340 -0.000 0.000 0.263 37 Q C -1.592 174.375 176.000 -0.056 0.000 0.983 37 Q CA -0.560 55.230 55.803 -0.021 0.000 0.777 37 Q CB 1.561 30.355 28.738 0.093 0.000 1.273 37 Q HN 0.600 nan 8.270 nan 0.000 0.440 38 K N 3.908 124.289 120.400 -0.033 0.000 2.118 38 K HA 0.465 4.785 4.320 -0.000 0.000 0.267 38 K C -2.371 174.233 176.600 0.006 0.000 0.991 38 K CA -1.936 54.342 56.287 -0.015 0.000 0.916 38 K CB 0.950 33.449 32.500 -0.002 0.000 1.041 38 K HN 0.461 nan 8.250 nan 0.000 0.455 39 P HA -0.126 nan 4.420 nan 0.000 0.260 39 P C 0.584 177.896 177.300 0.020 0.000 1.172 39 P CA 0.984 64.100 63.100 0.027 0.000 0.760 39 P CB 0.269 31.993 31.700 0.040 0.000 0.773 40 G N 2.163 110.971 108.800 0.014 0.000 2.176 40 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.253 40 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.253 40 G C -0.060 174.841 174.900 0.001 0.000 0.979 40 G CA 0.400 45.505 45.100 0.008 0.000 0.641 40 G HN 0.771 nan 8.290 nan 0.000 0.530 41 Q N -0.929 118.870 119.800 -0.001 0.000 2.605 41 Q HA 0.827 5.166 4.340 -0.000 0.000 0.296 41 Q C 0.044 176.033 176.000 -0.018 0.000 1.056 41 Q CA -0.640 55.159 55.803 -0.007 0.000 0.778 41 Q CB 1.257 29.995 28.738 -0.001 0.000 1.497 41 Q HN 1.245 nan 8.270 nan 0.000 0.443 42 A N 1.065 123.872 122.820 -0.023 0.000 2.466 42 A HA 0.438 4.758 4.320 -0.000 0.000 0.238 42 A C -2.165 175.402 177.584 -0.028 0.000 1.074 42 A CA -0.738 51.276 52.037 -0.040 0.000 0.774 42 A CB -0.722 18.257 19.000 -0.034 0.000 1.015 42 A HN 0.516 nan 8.150 nan 0.000 0.498 43 P HA 0.333 nan 4.420 nan 0.000 0.270 43 P C -0.936 176.402 177.300 0.063 0.000 1.223 43 P CA -0.122 62.976 63.100 -0.003 0.000 0.785 43 P CB 0.625 32.254 31.700 -0.120 0.000 0.923 44 V N 2.861 122.872 119.914 0.161 0.000 2.638 44 V HA 0.209 4.329 4.120 -0.000 0.000 0.306 44 V C 0.062 176.333 176.094 0.296 0.000 1.052 44 V CA -0.906 61.498 62.300 0.173 0.000 0.885 44 V CB 1.925 33.795 31.823 0.078 0.000 0.999 44 V HN 0.473 nan 8.190 nan 0.000 0.424 45 L N 5.687 127.093 121.223 0.306 0.000 2.513 45 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 45 L C 0.954 177.880 176.870 0.093 0.000 1.187 45 L CA 0.670 55.649 54.840 0.233 0.000 0.895 45 L CB 1.384 43.568 42.059 0.208 0.000 1.147 45 L HN 0.780 nan 8.230 nan 0.000 0.483 46 V N 3.434 123.371 119.914 0.039 0.000 3.371 46 V HA 0.396 4.515 4.120 -0.000 0.000 0.246 46 V C 0.615 176.714 176.094 0.008 0.000 1.303 46 V CA -0.031 62.246 62.300 -0.039 0.000 1.156 46 V CB 0.731 32.463 31.823 -0.152 0.000 0.929 46 V HN 0.560 nan 8.190 nan 0.000 0.459 47 I N 0.500 121.115 120.570 0.076 0.000 2.607 47 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 47 I C 0.014 176.211 176.117 0.133 0.000 1.129 47 I CA -0.662 60.688 61.300 0.083 0.000 1.042 47 I CB 2.452 40.520 38.000 0.113 0.000 1.242 47 I HN 0.361 nan 8.210 nan 0.000 0.421 48 Y N 2.928 123.264 120.300 0.060 0.000 2.678 48 Y HA 0.435 4.985 4.550 -0.000 0.000 0.274 48 Y C 0.365 176.291 175.900 0.044 0.000 1.114 48 Y CA -0.161 57.955 58.100 0.026 0.000 1.274 48 Y CB -0.192 38.269 38.460 0.002 0.000 1.438 48 Y HN 0.259 nan 8.280 nan 0.000 0.493 49 D N 1.793 122.227 120.400 0.057 0.000 2.478 49 D HA 0.030 4.670 4.640 -0.000 0.000 0.269 49 D C 0.957 177.361 176.300 0.173 0.000 1.232 49 D CA 0.413 54.482 54.000 0.115 0.000 1.059 49 D CB 0.395 41.167 40.800 -0.047 0.000 1.104 49 D HN 0.366 nan 8.370 nan 0.000 0.566 50 D N -0.765 119.845 120.400 0.350 0.000 2.315 50 D HA -0.139 4.500 4.640 -0.000 0.000 0.211 50 D C 0.590 176.976 176.300 0.143 0.000 0.977 50 D CA 0.962 55.101 54.000 0.232 0.000 0.894 50 D CB -0.061 40.841 40.800 0.170 0.000 0.910 50 D HN 0.226 nan 8.370 nan 0.000 0.490 51 S N -1.287 114.440 115.700 0.045 0.000 3.093 51 S HA 0.120 4.589 4.470 -0.000 0.000 0.251 51 S C -0.228 174.293 174.600 -0.132 0.000 0.905 51 S CA -0.816 57.371 58.200 -0.021 0.000 1.124 51 S CB -0.505 62.696 63.200 0.002 0.000 1.124 51 S HN 0.061 nan 8.310 nan 0.000 0.574 52 N N 1.685 120.192 118.700 -0.322 0.000 2.498 52 N HA 0.369 5.109 4.740 -0.000 0.000 0.287 52 N C -0.710 174.510 175.510 -0.484 0.000 1.097 52 N CA -0.547 52.181 53.050 -0.537 0.000 0.973 52 N CB 0.991 38.754 38.487 -1.206 0.000 1.153 52 N HN 0.177 nan 8.380 nan 0.000 0.472 53 R N 2.096 122.450 120.500 -0.242 0.000 2.295 53 R HA 0.343 4.683 4.340 -0.000 0.000 0.324 53 R C -2.241 174.093 176.300 0.057 0.000 0.968 53 R CA -1.607 54.451 56.100 -0.071 0.000 0.837 53 R CB 1.262 31.557 30.300 -0.009 0.000 1.133 53 R HN 0.395 nan 8.270 nan 0.000 0.450 54 P HA -0.081 nan 4.420 nan 0.000 0.267 54 P C -0.228 177.144 177.300 0.121 0.000 1.200 54 P CA -0.045 63.200 63.100 0.243 0.000 0.772 54 P CB 0.749 32.566 31.700 0.196 0.000 0.855 55 S N 1.692 117.457 115.700 0.107 0.000 2.596 55 S HA 0.253 4.723 4.470 -0.000 0.000 0.298 55 S C 1.348 175.980 174.600 0.054 0.000 1.255 55 S CA 0.866 59.107 58.200 0.068 0.000 1.083 55 S CB -1.385 61.850 63.200 0.058 0.000 0.837 55 S HN 0.962 nan 8.310 nan 0.000 0.499 56 G N 3.746 112.574 108.800 0.046 0.000 2.201 56 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.212 56 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.212 56 G C -0.034 174.884 174.900 0.031 0.000 0.994 56 G CA -0.064 45.060 45.100 0.039 0.000 0.644 56 G HN 0.693 nan 8.290 nan 0.000 0.508 57 I N 3.029 123.613 120.570 0.024 0.000 2.371 57 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 57 I C -1.542 174.618 176.117 0.071 0.000 1.028 57 I CA -3.148 58.147 61.300 -0.008 0.000 1.345 57 I CB 0.543 38.498 38.000 -0.075 0.000 1.407 57 I HN -0.064 nan 8.210 nan 0.000 0.501 58 P HA 0.109 nan 4.420 nan 0.000 0.269 58 P C 0.597 178.024 177.300 0.211 0.000 1.209 58 P CA -0.142 63.068 63.100 0.183 0.000 0.776 58 P CB 0.735 32.571 31.700 0.227 0.000 0.876 59 E N 1.278 121.546 120.200 0.112 0.000 2.209 59 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 59 E C 1.911 178.536 176.600 0.043 0.000 0.993 59 E CA 0.745 57.187 56.400 0.069 0.000 0.819 59 E CB -0.157 29.562 29.700 0.031 0.000 0.745 59 E HN 0.411 nan 8.360 nan 0.000 0.477 60 R N 0.069 120.579 120.500 0.018 0.000 2.196 60 R HA -0.184 4.156 4.340 -0.000 0.000 0.259 60 R C 0.210 176.367 176.300 -0.239 0.000 1.154 60 R CA 1.146 57.167 56.100 -0.131 0.000 0.976 60 R CB -0.289 29.890 30.300 -0.202 0.000 0.888 60 R HN 0.044 nan 8.270 nan 0.000 0.453 61 F N -0.018 119.891 119.950 -0.069 0.000 2.396 61 F HA 0.162 4.689 4.527 -0.000 0.000 0.343 61 F C 0.515 176.244 175.800 -0.118 0.000 1.104 61 F CA -0.166 57.768 58.000 -0.110 0.000 1.161 61 F CB 1.594 40.545 39.000 -0.081 0.000 1.146 61 F HN -0.054 nan 8.300 nan 0.000 0.522 62 S N 1.123 116.812 115.700 -0.018 0.000 2.570 62 S HA 0.918 5.388 4.470 -0.000 0.000 0.270 62 S C -0.784 173.737 174.600 -0.131 0.000 1.149 62 S CA -0.824 57.343 58.200 -0.056 0.000 0.837 62 S CB 1.713 64.874 63.200 -0.065 0.000 1.124 62 S HN 0.958 nan 8.310 nan 0.000 0.465 63 G N 0.256 108.999 108.800 -0.095 0.000 2.563 63 G HA2 0.743 4.703 3.960 -0.000 0.000 0.302 63 G HA3 0.743 4.703 3.960 -0.000 0.000 0.302 63 G C -0.827 174.075 174.900 0.003 0.000 1.301 63 G CA -0.436 44.610 45.100 -0.090 0.000 0.965 63 G HN 1.571 nan 8.290 nan 0.000 0.480 64 S N -0.361 115.363 115.700 0.041 0.000 2.618 64 S HA 0.737 5.207 4.470 -0.000 0.000 0.277 64 S C -1.074 173.581 174.600 0.092 0.000 1.138 64 S CA -1.007 57.223 58.200 0.050 0.000 0.844 64 S CB 2.289 65.495 63.200 0.011 0.000 1.127 64 S HN 0.832 nan 8.310 nan 0.000 0.474 65 N N 0.092 118.826 118.700 0.056 0.000 2.503 65 N HA 0.510 5.249 4.740 -0.000 0.000 0.287 65 N C -1.598 173.911 175.510 -0.001 0.000 1.096 65 N CA -0.192 52.885 53.050 0.045 0.000 0.936 65 N CB 1.607 40.118 38.487 0.040 0.000 1.570 65 N HN 1.007 nan 8.380 nan 0.000 0.504 66 S N 2.033 117.734 115.700 0.002 0.000 2.588 66 S HA 0.807 5.276 4.470 -0.000 0.000 0.269 66 S C 0.593 175.188 174.600 -0.010 0.000 1.157 66 S CA 0.082 58.272 58.200 -0.015 0.000 0.824 66 S CB 1.351 64.543 63.200 -0.013 0.000 1.126 66 S HN 1.057 nan 8.310 nan 0.000 0.464 67 G N 2.507 111.297 108.800 -0.017 0.000 2.596 67 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.304 67 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.304 67 G C 0.180 175.074 174.900 -0.011 0.000 1.189 67 G CA 0.586 45.679 45.100 -0.012 0.000 0.986 67 G HN 0.976 nan 8.290 nan 0.000 0.548 68 N N 1.557 120.256 118.700 -0.002 0.000 2.214 68 N HA 0.271 5.011 4.740 -0.000 0.000 0.214 68 N C -0.199 175.318 175.510 0.013 0.000 1.132 68 N CA 0.955 54.005 53.050 0.001 0.000 0.856 68 N CB 0.854 39.343 38.487 0.003 0.000 1.020 68 N HN 0.534 nan 8.380 nan 0.000 0.509 69 T N 0.237 114.803 114.554 0.021 0.000 2.879 69 T HA 0.663 5.013 4.350 -0.000 0.000 0.290 69 T C -0.572 174.171 174.700 0.073 0.000 0.993 69 T CA -0.658 61.469 62.100 0.046 0.000 0.975 69 T CB 2.369 71.263 68.868 0.043 0.000 0.981 69 T HN 0.070 nan 8.240 nan 0.000 0.439 70 A N 2.567 125.463 122.820 0.125 0.000 2.324 70 A HA 0.854 5.174 4.320 -0.000 0.000 0.330 70 A C -0.110 177.688 177.584 0.358 0.000 1.165 70 A CA -0.686 51.485 52.037 0.224 0.000 0.813 70 A CB 0.915 20.052 19.000 0.227 0.000 1.197 70 A HN 0.707 nan 8.150 nan 0.000 0.484 71 T N 2.137 116.867 114.554 0.293 0.000 2.879 71 T HA 0.460 4.809 4.350 -0.000 0.000 0.290 71 T C -1.013 173.561 174.700 -0.210 0.000 0.993 71 T CA -0.294 61.871 62.100 0.109 0.000 0.975 71 T CB 1.145 70.017 68.868 0.007 0.000 0.981 71 T HN 0.570 nan 8.240 nan 0.000 0.439 72 L N 3.766 124.557 121.223 -0.719 0.000 2.275 72 L HA 0.642 4.981 4.340 -0.000 0.000 0.288 72 L C -0.356 176.181 176.870 -0.554 0.000 1.046 72 L CA 0.291 54.526 54.840 -1.010 0.000 0.805 72 L CB 0.919 41.924 42.059 -1.758 0.000 1.193 72 L HN 0.682 nan 8.230 nan 0.000 0.426 73 T N 6.501 120.812 114.554 -0.405 0.000 2.815 73 T HA 0.564 4.914 4.350 -0.000 0.000 0.289 73 T C -0.186 174.303 174.700 -0.353 0.000 1.000 73 T CA -0.140 61.774 62.100 -0.310 0.000 0.958 73 T CB 0.682 69.423 68.868 -0.212 0.000 0.944 73 T HN 0.406 nan 8.240 nan 0.000 0.442 74 I N 3.389 123.712 120.570 -0.411 0.000 2.359 74 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 74 I C 0.906 176.799 176.117 -0.373 0.000 1.018 74 I CA -0.752 60.211 61.300 -0.561 0.000 1.173 74 I CB 1.206 38.791 38.000 -0.692 0.000 1.326 74 I HN 0.655 nan 8.210 nan 0.000 0.462 75 S N 4.155 119.665 115.700 -0.316 0.000 2.614 75 S HA 0.429 4.899 4.470 -0.000 0.000 0.265 75 S C 0.991 175.478 174.600 -0.188 0.000 1.303 75 S CA -0.079 57.998 58.200 -0.204 0.000 1.000 75 S CB 1.343 64.453 63.200 -0.151 0.000 0.935 75 S HN 1.046 nan 8.310 nan 0.000 0.551 76 G N 2.461 111.185 108.800 -0.127 0.000 2.072 76 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.242 76 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.242 76 G C 0.247 175.083 174.900 -0.106 0.000 0.694 76 G CA 0.438 45.481 45.100 -0.096 0.000 1.084 76 G HN 1.479 nan 8.290 nan 0.000 0.350 77 T N -0.484 114.005 114.554 -0.108 0.000 2.922 77 T HA 0.703 5.053 4.350 -0.000 0.000 0.285 77 T C 0.070 174.746 174.700 -0.041 0.000 1.005 77 T CA -0.702 61.334 62.100 -0.107 0.000 1.061 77 T CB 2.230 71.026 68.868 -0.119 0.000 1.007 77 T HN 0.588 nan 8.240 nan 0.000 0.502 78 Q N 0.747 120.542 119.800 -0.009 0.000 2.445 78 Q HA 0.603 4.943 4.340 -0.000 0.000 0.281 78 Q C 1.425 177.456 176.000 0.053 0.000 1.101 78 Q CA -1.038 54.779 55.803 0.024 0.000 0.833 78 Q CB 1.597 30.355 28.738 0.033 0.000 1.416 78 Q HN 0.774 nan 8.270 nan 0.000 0.451 79 A N 0.978 123.832 122.820 0.056 0.000 1.927 79 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 79 A C 1.715 179.351 177.584 0.086 0.000 1.185 79 A CA 2.406 54.486 52.037 0.071 0.000 0.639 79 A CB -0.757 18.280 19.000 0.062 0.000 0.820 79 A HN 0.861 nan 8.150 nan 0.000 0.451 80 E N -0.744 119.508 120.200 0.087 0.000 2.515 80 E HA -0.170 4.180 4.350 -0.000 0.000 0.201 80 E C 0.069 176.758 176.600 0.148 0.000 1.071 80 E CA 1.072 57.533 56.400 0.102 0.000 0.880 80 E CB -0.264 29.493 29.700 0.094 0.000 0.828 80 E HN 0.525 nan 8.360 nan 0.000 0.540 81 D N 1.265 121.766 120.400 0.168 0.000 2.339 81 D HA 0.046 4.686 4.640 -0.000 0.000 0.217 81 D C -0.265 176.196 176.300 0.268 0.000 1.050 81 D CA 0.136 54.297 54.000 0.269 0.000 0.856 81 D CB 0.144 41.072 40.800 0.213 0.000 0.922 81 D HN 0.306 nan 8.370 nan 0.000 0.518 82 E N 0.789 121.089 120.200 0.167 0.000 2.366 82 E HA 0.364 4.713 4.350 -0.000 0.000 0.266 82 E C -0.208 176.443 176.600 0.085 0.000 1.015 82 E CA 0.062 56.544 56.400 0.137 0.000 0.906 82 E CB 0.896 30.658 29.700 0.104 0.000 0.979 82 E HN 0.101 nan 8.360 nan 0.000 0.443 83 A N 3.956 126.805 122.820 0.047 0.000 2.490 83 A HA 0.243 4.563 4.320 -0.000 0.000 0.292 83 A C -1.679 175.797 177.584 -0.179 0.000 1.047 83 A CA -0.967 50.994 52.037 -0.126 0.000 0.632 83 A CB 1.014 19.823 19.000 -0.319 0.000 1.323 83 A HN 0.496 nan 8.150 nan 0.000 0.448 84 D N 0.397 120.662 120.400 -0.226 0.000 2.210 84 D HA 0.561 5.201 4.640 -0.000 0.000 0.249 84 D C -1.359 174.706 176.300 -0.391 0.000 1.078 84 D CA 0.938 54.798 54.000 -0.234 0.000 0.875 84 D CB 0.730 41.420 40.800 -0.182 0.000 1.175 84 D HN 0.354 nan 8.370 nan 0.000 0.440 85 Y N 1.228 121.464 120.300 -0.105 0.000 2.341 85 Y HA 0.324 4.874 4.550 -0.000 0.000 0.338 85 Y C -0.518 175.384 175.900 0.004 0.000 0.965 85 Y CA -0.882 57.276 58.100 0.096 0.000 1.108 85 Y CB 1.142 39.729 38.460 0.211 0.000 1.180 85 Y HN 0.241 nan 8.280 nan 0.000 0.458 86 Y N 2.224 122.816 120.300 0.486 0.000 2.352 86 Y HA 0.503 5.053 4.550 -0.000 0.000 0.339 86 Y C 0.377 176.445 175.900 0.280 0.000 0.992 86 Y CA -1.255 57.068 58.100 0.371 0.000 1.100 86 Y CB 1.159 39.820 38.460 0.335 0.000 1.192 86 Y HN 0.732 nan 8.280 nan 0.000 0.458 87 c N 0.782 119.377 118.600 -0.008 0.000 2.362 87 c HA 0.949 5.519 4.570 -0.000 0.000 0.363 87 c C 0.204 174.212 174.090 -0.135 0.000 1.220 87 c CA -0.574 55.383 56.329 -0.621 0.000 2.379 87 c CB 0.543 42.284 42.510 -1.281 0.000 2.351 87 c HN 0.938 nan 8.230 nan 0.000 0.582 88 S N -0.048 115.498 115.700 -0.258 0.000 2.615 88 S HA 0.825 5.295 4.470 -0.000 0.000 0.269 88 S C -0.924 173.555 174.600 -0.202 0.000 1.161 88 S CA -0.242 57.812 58.200 -0.243 0.000 0.817 88 S CB 1.572 64.502 63.200 -0.449 0.000 1.131 88 S HN 1.477 nan 8.310 nan 0.000 0.467 89 T N 0.393 114.844 114.554 -0.171 0.000 2.802 89 T HA 0.521 4.870 4.350 -0.000 0.000 0.311 89 T C -1.986 172.731 174.700 0.029 0.000 1.405 89 T CA -0.577 61.500 62.100 -0.037 0.000 1.016 89 T CB 0.963 69.825 68.868 -0.009 0.000 1.352 89 T HN 0.904 nan 8.240 nan 0.000 0.498 90 F N 3.327 123.240 119.950 -0.062 0.000 2.506 90 F HA 0.548 5.075 4.527 -0.000 0.000 0.371 90 F C 0.475 176.251 175.800 -0.040 0.000 1.078 90 F CA -0.130 57.841 58.000 -0.048 0.000 1.195 90 F CB 0.409 39.402 39.000 -0.012 0.000 1.099 90 F HN 0.437 nan 8.300 nan 0.000 0.548 91 T N 5.576 120.231 114.554 0.168 0.000 2.943 91 T HA 0.330 4.680 4.350 -0.000 0.000 0.284 91 T C 0.670 175.427 174.700 0.095 0.000 1.015 91 T CA -0.751 61.454 62.100 0.174 0.000 1.042 91 T CB 1.240 70.097 68.868 -0.018 0.000 1.055 91 T HN 0.759 nan 8.240 nan 0.000 0.500 92 M N 2.784 122.558 119.600 0.290 0.000 2.494 92 M HA 0.351 4.831 4.480 -0.000 0.000 0.232 92 M C 0.658 176.990 176.300 0.054 0.000 1.137 92 M CA 0.239 55.698 55.300 0.265 0.000 1.012 92 M CB 0.017 32.778 32.600 0.268 0.000 1.567 92 M HN 0.426 nan 8.290 nan 0.000 0.486 93 S N -0.463 115.232 115.700 -0.007 0.000 2.410 93 S HA 0.498 4.968 4.470 -0.000 0.000 0.304 93 S C 1.136 175.698 174.600 -0.062 0.000 1.095 93 S CA 0.258 58.445 58.200 -0.022 0.000 1.089 93 S CB -0.040 63.155 63.200 -0.007 0.000 0.968 93 S HN 0.756 nan 8.310 nan 0.000 0.480 94 G N 4.659 113.429 108.800 -0.048 0.000 2.200 94 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.267 94 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.267 94 G C 0.526 175.360 174.900 -0.110 0.000 0.993 94 G CA 0.565 45.627 45.100 -0.064 0.000 0.701 94 G HN 1.035 nan 8.290 nan 0.000 0.524 95 N N -1.376 117.238 118.700 -0.143 0.000 2.747 95 N HA -0.168 4.571 4.740 -0.000 0.000 0.249 95 N C 1.124 176.336 175.510 -0.497 0.000 1.107 95 N CA 2.052 54.946 53.050 -0.261 0.000 0.707 95 N CB -1.200 37.222 38.487 -0.108 0.000 1.054 95 N HN 1.441 nan 8.380 nan 0.000 0.555 96 G N -1.611 106.921 108.800 -0.446 0.000 3.075 96 G HA2 0.633 4.593 3.960 -0.000 0.000 0.156 96 G HA3 0.633 4.593 3.960 -0.000 0.000 0.156 96 G C -0.518 174.096 174.900 -0.478 0.000 1.403 96 G CA 0.455 45.316 45.100 -0.397 0.000 1.033 96 G HN 0.236 nan 8.290 nan 0.000 0.589 97 T N -1.056 113.325 114.554 -0.288 0.000 2.909 97 T HA 0.530 4.880 4.350 -0.000 0.000 0.299 97 T C -1.487 173.061 174.700 -0.253 0.000 1.073 97 T CA -0.286 61.644 62.100 -0.283 0.000 0.999 97 T CB 2.171 70.850 68.868 -0.314 0.000 1.098 97 T HN 0.498 nan 8.240 nan 0.000 0.477 98 V N 3.081 122.832 119.914 -0.272 0.000 2.604 98 V HA 0.759 4.879 4.120 -0.000 0.000 0.305 98 V C -1.631 174.299 176.094 -0.273 0.000 1.043 98 V CA -0.787 61.410 62.300 -0.172 0.000 0.888 98 V CB 1.116 32.903 31.823 -0.060 0.000 0.995 98 V HN 0.817 nan 8.190 nan 0.000 0.429 99 F N 3.679 123.628 119.950 -0.002 0.000 2.470 99 F HA 0.753 5.280 4.527 -0.000 0.000 0.329 99 F C 1.132 176.965 175.800 0.055 0.000 1.072 99 F CA 0.087 58.102 58.000 0.024 0.000 0.989 99 F CB 1.744 40.733 39.000 -0.019 0.000 1.193 99 F HN 0.649 nan 8.300 nan 0.000 0.481 100 G N 0.267 109.242 108.800 0.292 0.000 2.667 100 G HA2 0.337 4.297 3.960 -0.000 0.000 0.250 100 G HA3 0.337 4.297 3.960 -0.000 0.000 0.250 100 G C 1.003 176.091 174.900 0.313 0.000 1.212 100 G CA -0.221 45.007 45.100 0.214 0.000 0.874 100 G HN 0.939 nan 8.290 nan 0.000 0.561 101 G N -1.198 107.732 108.800 0.217 0.000 2.679 101 G HA2 0.452 4.412 3.960 -0.000 0.000 0.212 101 G HA3 0.452 4.412 3.960 -0.000 0.000 0.212 101 G C 1.032 176.087 174.900 0.258 0.000 1.137 101 G CA 0.944 46.177 45.100 0.222 0.000 0.787 101 G HN 1.995 nan 8.290 nan 0.000 0.534 102 G N -1.264 107.630 108.800 0.156 0.000 2.767 102 G HA2 0.266 4.225 3.960 -0.000 0.000 0.686 102 G HA3 0.266 4.225 3.960 -0.000 0.000 0.686 102 G C -0.191 174.591 174.900 -0.196 0.000 1.213 102 G CA 0.050 44.936 45.100 -0.356 0.000 0.803 102 G HN 1.268 nan 8.290 nan 0.000 0.603 103 T N -0.775 113.694 114.554 -0.141 0.000 2.863 103 T HA 0.706 5.056 4.350 -0.000 0.000 0.285 103 T C -0.020 174.676 174.700 -0.007 0.000 1.009 103 T CA -0.251 61.835 62.100 -0.023 0.000 0.989 103 T CB 1.865 70.767 68.868 0.057 0.000 1.004 103 T HN 0.965 nan 8.240 nan 0.000 0.455 104 K N 4.530 124.923 120.400 -0.012 0.000 2.267 104 K HA 0.378 4.698 4.320 -0.000 0.000 0.282 104 K C -0.517 176.101 176.600 0.030 0.000 1.078 104 K CA -0.816 55.470 56.287 -0.002 0.000 0.903 104 K CB 0.464 32.940 32.500 -0.040 0.000 1.111 104 K HN 0.656 nan 8.250 nan 0.000 0.475 105 L N 5.162 126.456 121.223 0.119 0.000 2.325 105 L HA 0.192 4.532 4.340 -0.000 0.000 0.284 105 L C -0.766 176.143 176.870 0.066 0.000 1.089 105 L CA 0.126 55.036 54.840 0.118 0.000 0.836 105 L CB 1.050 43.275 42.059 0.277 0.000 1.184 105 L HN 0.760 nan 8.230 nan 0.000 0.444 106 T N 3.999 118.552 114.554 -0.002 0.000 2.767 106 T HA 0.281 4.631 4.350 -0.000 0.000 0.284 106 T C -0.027 174.683 174.700 0.017 0.000 0.973 106 T CA -0.323 61.766 62.100 -0.017 0.000 0.996 106 T CB 1.804 70.589 68.868 -0.139 0.000 0.927 106 T HN 0.282 nan 8.240 nan 0.000 0.456 107 V N 5.851 125.805 119.914 0.067 0.000 2.304 107 V HA 0.209 4.328 4.120 -0.000 0.000 0.262 107 V C 0.569 176.743 176.094 0.133 0.000 1.061 107 V CA -0.635 61.711 62.300 0.077 0.000 0.872 107 V CB 0.026 31.893 31.823 0.072 0.000 1.077 107 V HN 0.797 nan 8.190 nan 0.000 0.480 108 L N 4.659 125.966 121.223 0.140 0.000 2.806 108 L HA -0.064 4.275 4.340 -0.000 0.000 0.282 108 L C 1.573 178.566 176.870 0.206 0.000 1.166 108 L CA 0.759 55.749 54.840 0.249 0.000 0.969 108 L CB -0.071 42.094 42.059 0.177 0.000 1.304 108 L HN 0.753 nan 8.230 nan 0.000 0.474 109 G N 3.407 112.352 108.800 0.241 0.000 3.020 109 G HA2 0.165 4.125 3.960 -0.000 0.000 0.217 109 G HA3 0.165 4.125 3.960 -0.000 0.000 0.217 109 G C 0.306 175.171 174.900 -0.059 0.000 1.144 109 G CA 0.074 45.215 45.100 0.068 0.000 0.760 109 G HN 0.703 nan 8.290 nan 0.000 0.548 110 Q N -0.693 119.033 119.800 -0.123 0.000 2.707 110 Q HA 0.552 4.892 4.340 -0.000 0.000 0.307 110 Q C -3.167 172.819 176.000 -0.025 0.000 0.934 110 Q CA -1.990 53.712 55.803 -0.168 0.000 0.753 110 Q CB 0.842 29.359 28.738 -0.368 0.000 1.478 110 Q HN -0.107 nan 8.270 nan 0.000 0.458 111 P HA 0.055 nan 4.420 nan 0.000 0.271 111 P C -1.111 176.291 177.300 0.170 0.000 1.216 111 P CA -0.212 62.932 63.100 0.073 0.000 0.771 111 P CB 0.597 32.321 31.700 0.040 0.000 0.864 112 K N 2.207 122.749 120.400 0.236 0.000 2.484 112 K HA 0.372 4.692 4.320 -0.000 0.000 0.280 112 K C -0.818 175.926 176.600 0.240 0.000 1.013 112 K CA -0.214 56.259 56.287 0.309 0.000 1.029 112 K CB -0.027 32.603 32.500 0.216 0.000 0.902 112 K HN 0.521 nan 8.250 nan 0.000 0.481 113 A N 3.458 126.445 122.820 0.279 0.000 2.353 113 A HA 0.607 4.927 4.320 -0.000 0.000 0.299 113 A C -0.717 176.891 177.584 0.042 0.000 1.089 113 A CA -0.696 51.433 52.037 0.154 0.000 0.736 113 A CB 1.473 20.555 19.000 0.135 0.000 1.195 113 A HN 0.910 nan 8.150 nan 0.000 0.447 114 A N 4.009 126.834 122.820 0.009 0.000 2.386 114 A HA 0.711 5.031 4.320 -0.000 0.000 0.248 114 A C -2.189 175.336 177.584 -0.098 0.000 1.082 114 A CA -1.134 50.845 52.037 -0.097 0.000 0.789 114 A CB -0.296 18.703 19.000 -0.003 0.000 1.025 114 A HN 0.613 nan 8.150 nan 0.000 0.490 115 P HA 0.271 nan 4.420 nan 0.000 0.279 115 P C -0.658 176.631 177.300 -0.018 0.000 1.252 115 P CA -0.303 62.783 63.100 -0.023 0.000 0.811 115 P CB 1.100 32.678 31.700 -0.203 0.000 1.035 116 S N 0.350 116.067 115.700 0.028 0.000 2.480 116 S HA 0.386 4.856 4.470 -0.000 0.000 0.286 116 S C -0.066 174.519 174.600 -0.025 0.000 1.180 116 S CA -0.572 57.627 58.200 -0.003 0.000 1.075 116 S CB 0.631 63.838 63.200 0.012 0.000 0.996 116 S HN 0.203 nan 8.310 nan 0.000 0.487 117 V N 3.527 123.403 119.914 -0.063 0.000 2.378 117 V HA 0.432 4.551 4.120 -0.000 0.000 0.288 117 V C 0.066 176.090 176.094 -0.117 0.000 1.016 117 V CA -0.596 61.646 62.300 -0.096 0.000 0.840 117 V CB 1.504 33.248 31.823 -0.132 0.000 0.994 117 V HN 0.845 nan 8.190 nan 0.000 0.431 118 T N 6.483 120.959 114.554 -0.131 0.000 2.794 118 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 118 T C -0.566 173.960 174.700 -0.290 0.000 0.987 118 T CA -0.260 61.700 62.100 -0.233 0.000 0.993 118 T CB 1.162 69.885 68.868 -0.241 0.000 0.939 118 T HN 0.442 nan 8.240 nan 0.000 0.449 119 L N 4.460 125.470 121.223 -0.355 0.000 2.319 119 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 119 L C -1.496 175.182 176.870 -0.321 0.000 1.005 119 L CA -0.795 53.903 54.840 -0.237 0.000 0.828 119 L CB 0.631 42.622 42.059 -0.113 0.000 1.227 119 L HN 0.579 nan 8.230 nan 0.000 0.415 120 F N 6.030 125.990 119.950 0.016 0.000 2.436 120 F HA 0.532 5.059 4.527 -0.000 0.000 0.340 120 F C -1.734 174.045 175.800 -0.035 0.000 1.113 120 F CA -2.035 55.966 58.000 0.002 0.000 1.022 120 F CB 1.168 40.160 39.000 -0.014 0.000 1.128 120 F HN 0.359 nan 8.300 nan 0.000 0.466 121 P HA 0.233 nan 4.420 nan 0.000 0.277 121 P C -2.751 174.417 177.300 -0.219 0.000 1.276 121 P CA -1.650 61.374 63.100 -0.125 0.000 0.788 121 P CB 0.006 31.735 31.700 0.049 0.000 1.114 122 P HA 0.060 nan 4.420 nan 0.000 0.271 122 P C 0.258 177.450 177.300 -0.180 0.000 1.216 122 P CA 0.174 63.042 63.100 -0.385 0.000 0.771 122 P CB 0.073 31.396 31.700 -0.628 0.000 0.864 123 S N 1.158 116.794 115.700 -0.107 0.000 2.584 123 S HA 0.051 4.521 4.470 -0.000 0.000 0.270 123 S C 1.431 176.018 174.600 -0.022 0.000 1.346 123 S CA 0.282 58.455 58.200 -0.046 0.000 1.018 123 S CB 0.204 63.374 63.200 -0.050 0.000 0.899 123 S HN 0.479 nan 8.310 nan 0.000 0.542 124 S N 0.181 115.890 115.700 0.014 0.000 2.428 124 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 124 S C 1.616 176.224 174.600 0.013 0.000 1.014 124 S CA 0.843 59.062 58.200 0.032 0.000 0.957 124 S CB -0.712 62.517 63.200 0.048 0.000 0.784 124 S HN 0.893 nan 8.310 nan 0.000 0.499 125 E N 1.520 121.719 120.200 -0.002 0.000 2.072 125 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 125 E C 2.163 178.754 176.600 -0.015 0.000 0.985 125 E CA 1.230 57.626 56.400 -0.008 0.000 0.801 125 E CB -0.248 29.443 29.700 -0.014 0.000 0.750 125 E HN 0.766 nan 8.360 nan 0.000 0.452 126 E N 0.343 120.526 120.200 -0.029 0.000 2.072 126 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 126 E C 2.304 178.887 176.600 -0.030 0.000 0.985 126 E CA 0.748 57.124 56.400 -0.040 0.000 0.801 126 E CB -0.047 29.614 29.700 -0.065 0.000 0.750 126 E HN 0.336 nan 8.360 nan 0.000 0.452 127 L N 0.559 121.770 121.223 -0.020 0.000 2.079 127 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 127 L C 2.630 179.513 176.870 0.021 0.000 1.081 127 L CA 1.325 56.171 54.840 0.011 0.000 0.752 127 L CB -0.302 41.790 42.059 0.054 0.000 0.896 127 L HN 0.236 nan 8.230 nan 0.000 0.433 128 Q N -0.761 119.049 119.800 0.016 0.000 2.369 128 Q HA -0.052 4.288 4.340 -0.000 0.000 0.206 128 Q C 1.691 177.695 176.000 0.006 0.000 0.963 128 Q CA 0.909 56.721 55.803 0.015 0.000 0.894 128 Q CB 0.076 28.822 28.738 0.013 0.000 0.965 128 Q HN 0.513 nan 8.270 nan 0.000 0.475 129 A N 0.257 123.075 122.820 -0.002 0.000 2.415 129 A HA 0.075 4.395 4.320 -0.000 0.000 0.248 129 A C 0.143 177.723 177.584 -0.007 0.000 1.299 129 A CA -0.226 51.806 52.037 -0.007 0.000 0.899 129 A CB 0.065 19.056 19.000 -0.015 0.000 0.997 129 A HN 0.413 nan 8.150 nan 0.000 0.506 130 N N -1.154 117.546 118.700 0.001 0.000 2.747 130 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 130 N C -0.520 174.986 175.510 -0.006 0.000 1.107 130 N CA 1.321 54.373 53.050 0.004 0.000 0.707 130 N CB -0.503 37.987 38.487 0.005 0.000 1.054 130 N HN 0.514 nan 8.380 nan 0.000 0.555 131 K N -0.094 120.295 120.400 -0.019 0.000 2.433 131 K HA 0.864 5.184 4.320 -0.000 0.000 0.252 131 K C -1.120 175.443 176.600 -0.062 0.000 1.015 131 K CA -0.267 55.997 56.287 -0.038 0.000 0.860 131 K CB 2.035 34.508 32.500 -0.046 0.000 1.359 131 K HN 0.172 nan 8.250 nan 0.000 0.452 132 A N 0.847 123.608 122.820 -0.098 0.000 2.480 132 A HA 0.555 4.875 4.320 -0.000 0.000 0.289 132 A C -1.425 176.028 177.584 -0.219 0.000 1.044 132 A CA -0.652 51.276 52.037 -0.181 0.000 0.761 132 A CB 1.082 19.964 19.000 -0.197 0.000 1.289 132 A HN 0.462 nan 8.150 nan 0.000 0.401 133 T N 2.750 117.168 114.554 -0.227 0.000 2.824 133 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 133 T C -0.662 173.903 174.700 -0.224 0.000 0.993 133 T CA -0.419 61.571 62.100 -0.183 0.000 0.967 133 T CB 1.049 69.885 68.868 -0.052 0.000 0.960 133 T HN 0.380 nan 8.240 nan 0.000 0.441 134 L N 3.119 124.184 121.223 -0.263 0.000 2.307 134 L HA 0.582 4.922 4.340 -0.000 0.000 0.282 134 L C -0.274 176.609 176.870 0.021 0.000 1.051 134 L CA -0.506 54.240 54.840 -0.157 0.000 0.804 134 L CB 1.547 43.500 42.059 -0.176 0.000 1.197 134 L HN 0.441 nan 8.230 nan 0.000 0.431 135 V N 2.195 122.172 119.914 0.106 0.000 2.378 135 V HA 0.310 4.429 4.120 -0.000 0.000 0.288 135 V C -0.480 175.669 176.094 0.092 0.000 1.016 135 V CA -0.629 61.676 62.300 0.009 0.000 0.840 135 V CB 1.616 33.469 31.823 0.050 0.000 0.994 135 V HN 0.869 nan 8.190 nan 0.000 0.431 136 c N 7.790 126.405 118.600 0.025 0.000 2.264 136 c HA 0.636 5.206 4.570 -0.000 0.000 0.322 136 c C -0.165 173.874 174.090 -0.084 0.000 1.210 136 c CA -0.612 55.692 56.329 -0.041 0.000 1.539 136 c CB -0.955 41.465 42.510 -0.150 0.000 2.167 136 c HN 0.837 nan 8.230 nan 0.000 0.463 137 L N 7.878 129.072 121.223 -0.048 0.000 2.265 137 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 137 L C -0.154 176.718 176.870 0.003 0.000 1.033 137 L CA -0.163 54.677 54.840 -0.000 0.000 0.814 137 L CB 0.786 42.885 42.059 0.068 0.000 1.203 137 L HN 0.539 nan 8.230 nan 0.000 0.423 138 I N 2.986 123.582 120.570 0.043 0.000 2.377 138 I HA 0.554 4.724 4.170 -0.000 0.000 0.293 138 I C 0.059 176.324 176.117 0.247 0.000 0.987 138 I CA -0.122 61.218 61.300 0.068 0.000 1.185 138 I CB 1.840 39.823 38.000 -0.028 0.000 1.341 138 I HN 0.666 nan 8.210 nan 0.000 0.455 139 S N 2.316 118.178 115.700 0.271 0.000 2.596 139 S HA 0.434 4.903 4.470 -0.000 0.000 0.270 139 S C -0.643 174.098 174.600 0.235 0.000 1.155 139 S CA -0.839 57.519 58.200 0.263 0.000 0.827 139 S CB 1.973 65.244 63.200 0.119 0.000 1.130 139 S HN 0.706 nan 8.310 nan 0.000 0.467 140 D N -0.061 120.381 120.400 0.070 0.000 2.945 140 D HA -0.127 4.513 4.640 -0.000 0.000 0.225 140 D C -0.296 176.050 176.300 0.077 0.000 1.158 140 D CA 1.557 55.573 54.000 0.026 0.000 0.805 140 D CB -1.773 39.051 40.800 0.040 0.000 1.098 140 D HN 0.583 nan 8.370 nan 0.000 0.426 141 F N -0.815 119.155 119.950 0.034 0.000 2.440 141 F HA 0.727 5.254 4.527 -0.000 0.000 0.328 141 F C -0.307 175.616 175.800 0.205 0.000 1.070 141 F CA -1.325 56.647 58.000 -0.047 0.000 1.011 141 F CB 1.141 39.971 39.000 -0.284 0.000 1.226 141 F HN -0.075 nan 8.300 nan 0.000 0.491 142 Y N 2.085 122.516 120.300 0.219 0.000 2.474 142 Y HA 0.451 5.001 4.550 -0.001 0.000 0.326 142 Y C -2.971 173.168 175.900 0.399 0.000 1.160 142 Y CA -2.490 55.787 58.100 0.294 0.000 1.056 142 Y CB 2.171 40.745 38.460 0.189 0.000 1.330 142 Y HN 0.519 nan 8.280 nan 0.000 0.447 143 P HA 0.127 nan 4.420 nan 0.000 0.271 143 P C 0.062 177.254 177.300 -0.181 0.000 1.233 143 P CA 0.163 62.769 63.100 -0.825 0.000 0.789 143 P CB 0.697 32.004 31.700 -0.654 0.000 0.951 144 G N -0.034 108.394 108.800 -0.619 0.000 3.316 144 G HA2 0.424 4.383 3.960 -0.000 0.000 0.255 144 G HA3 0.424 4.383 3.960 -0.000 0.000 0.255 144 G C -0.102 174.676 174.900 -0.203 0.000 0.880 144 G CA -0.030 44.597 45.100 -0.789 0.000 1.956 144 G HN 0.684 nan 8.290 nan 0.000 0.634 145 A N 0.571 123.439 122.820 0.080 0.000 2.402 145 A HA 0.736 5.056 4.320 -0.000 0.000 0.291 145 A C -0.547 177.041 177.584 0.007 0.000 1.051 145 A CA -0.518 51.529 52.037 0.017 0.000 0.716 145 A CB 1.642 20.593 19.000 -0.083 0.000 1.223 145 A HN 1.280 nan 8.150 nan 0.000 0.425 146 V N -0.586 119.284 119.914 -0.073 0.000 2.962 146 V HA 0.925 5.044 4.120 -0.000 0.000 0.313 146 V C -0.332 175.702 176.094 -0.098 0.000 1.099 146 V CA -0.554 61.652 62.300 -0.157 0.000 0.971 146 V CB 1.620 33.215 31.823 -0.380 0.000 1.028 146 V HN 0.726 nan 8.190 nan 0.000 0.430 147 T N 2.383 116.882 114.554 -0.093 0.000 2.823 147 T HA 0.715 5.065 4.350 -0.000 0.000 0.279 147 T C -0.662 173.989 174.700 -0.082 0.000 0.998 147 T CA -0.334 61.730 62.100 -0.060 0.000 0.994 147 T CB 1.581 70.422 68.868 -0.045 0.000 0.960 147 T HN 0.752 nan 8.240 nan 0.000 0.448 148 V N 2.495 122.373 119.914 -0.059 0.000 2.540 148 V HA 0.850 4.970 4.120 -0.000 0.000 0.302 148 V C -0.260 175.792 176.094 -0.071 0.000 1.035 148 V CA -0.804 61.431 62.300 -0.109 0.000 0.873 148 V CB 1.556 33.330 31.823 -0.082 0.000 0.992 148 V HN 1.062 nan 8.190 nan 0.000 0.428 149 A N 4.259 126.989 122.820 -0.149 0.000 2.374 149 A HA 0.829 5.149 4.320 -0.000 0.000 0.305 149 A C -1.621 175.904 177.584 -0.099 0.000 1.053 149 A CA -0.522 51.490 52.037 -0.042 0.000 0.726 149 A CB 0.958 19.947 19.000 -0.018 0.000 1.229 149 A HN 0.771 nan 8.150 nan 0.000 0.431 150 W N 1.742 123.060 121.300 0.030 0.000 2.578 150 W HA 0.648 5.308 4.660 -0.001 0.000 0.346 150 W C 0.063 176.610 176.519 0.046 0.000 1.075 150 W CA -0.274 57.105 57.345 0.057 0.000 1.233 150 W CB 1.714 31.226 29.460 0.087 0.000 1.358 150 W HN 0.389 nan 8.180 nan 0.000 0.574 151 K N 1.867 122.458 120.400 0.320 0.000 2.427 151 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 151 K C -1.114 175.479 176.600 -0.012 0.000 0.931 151 K CA -0.959 55.398 56.287 0.116 0.000 0.793 151 K CB 2.024 34.545 32.500 0.035 0.000 1.211 151 K HN 0.495 nan 8.250 nan 0.000 0.426 152 A N 2.163 124.802 122.820 -0.302 0.000 2.271 152 A HA 0.435 4.755 4.320 -0.000 0.000 0.317 152 A C -0.310 176.969 177.584 -0.509 0.000 1.245 152 A CA -0.194 51.276 52.037 -0.944 0.000 0.857 152 A CB 0.137 18.245 19.000 -1.488 0.000 1.175 152 A HN 0.822 nan 8.150 nan 0.000 0.512 153 D N 1.814 122.000 120.400 -0.356 0.000 2.811 153 D HA -0.238 4.401 4.640 -0.000 0.000 0.231 153 D C 0.790 177.037 176.300 -0.088 0.000 1.157 153 D CA 2.542 56.459 54.000 -0.138 0.000 0.716 153 D CB -1.392 39.382 40.800 -0.043 0.000 1.077 153 D HN 1.756 nan 8.370 nan 0.000 0.428 154 S N -3.714 111.934 115.700 -0.086 0.000 3.482 154 S HA -0.255 4.215 4.470 -0.000 0.000 0.294 154 S C 0.154 174.731 174.600 -0.038 0.000 1.244 154 S CA 1.065 59.238 58.200 -0.045 0.000 0.911 154 S CB -1.749 61.433 63.200 -0.029 0.000 1.070 154 S HN 0.386 nan 8.310 nan 0.000 0.614 155 S N 3.058 118.721 115.700 -0.062 0.000 2.475 155 S HA 0.745 5.214 4.470 -0.000 0.000 0.298 155 S C -2.454 172.136 174.600 -0.017 0.000 1.119 155 S CA -1.237 56.943 58.200 -0.035 0.000 1.085 155 S CB 1.586 64.764 63.200 -0.036 0.000 1.028 155 S HN 0.393 nan 8.310 nan 0.000 0.489 156 P HA 0.251 nan 4.420 nan 0.000 0.275 156 P C -1.198 176.142 177.300 0.066 0.000 1.228 156 P CA -0.463 62.667 63.100 0.051 0.000 0.786 156 P CB 0.420 32.148 31.700 0.048 0.000 0.927 157 V N 3.667 123.652 119.914 0.118 0.000 2.326 157 V HA 0.227 4.347 4.120 -0.000 0.000 0.281 157 V C 1.180 177.334 176.094 0.101 0.000 1.015 157 V CA -0.261 62.108 62.300 0.115 0.000 0.823 157 V CB 1.144 33.068 31.823 0.167 0.000 1.009 157 V HN 0.412 nan 8.190 nan 0.000 0.436 158 K N 3.633 124.075 120.400 0.069 0.000 2.067 158 K HA 0.331 4.650 4.320 -0.000 0.000 0.203 158 K C 1.003 177.626 176.600 0.039 0.000 1.048 158 K CA 1.118 57.441 56.287 0.059 0.000 0.954 158 K CB 0.039 32.568 32.500 0.048 0.000 0.737 158 K HN 0.805 nan 8.250 nan 0.000 0.444 159 A N -0.871 121.963 122.820 0.023 0.000 2.304 159 A HA 0.533 4.853 4.320 -0.000 0.000 0.301 159 A C 0.819 178.381 177.584 -0.036 0.000 1.132 159 A CA 0.013 52.052 52.037 0.003 0.000 0.819 159 A CB 0.156 19.163 19.000 0.011 0.000 1.094 159 A HN 0.553 nan 8.150 nan 0.000 0.492 160 G N -0.005 108.769 108.800 -0.044 0.000 2.159 160 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.256 160 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.256 160 G C 0.467 175.290 174.900 -0.129 0.000 0.977 160 G CA 0.667 45.718 45.100 -0.083 0.000 0.652 160 G HN 2.278 nan 8.290 nan 0.000 0.531 161 V N -1.552 118.304 119.914 -0.097 0.000 2.743 161 V HA 0.935 5.055 4.120 -0.000 0.000 0.301 161 V C -0.235 175.879 176.094 0.034 0.000 1.057 161 V CA -0.242 62.009 62.300 -0.082 0.000 1.006 161 V CB 1.987 33.795 31.823 -0.024 0.000 1.024 161 V HN 0.502 nan 8.190 nan 0.000 0.473 162 E N 2.016 122.281 120.200 0.108 0.000 2.404 162 E HA 0.520 4.870 4.350 -0.000 0.000 0.298 162 E C -1.094 175.636 176.600 0.216 0.000 0.908 162 E CA -0.133 56.342 56.400 0.126 0.000 0.808 162 E CB 1.717 31.469 29.700 0.086 0.000 1.380 162 E HN 0.992 nan 8.360 nan 0.000 0.392 163 T N 2.247 116.911 114.554 0.182 0.000 2.887 163 T HA 0.611 4.961 4.350 -0.000 0.000 0.288 163 T C -0.353 174.445 174.700 0.164 0.000 1.021 163 T CA -0.788 61.430 62.100 0.198 0.000 1.000 163 T CB 1.457 70.428 68.868 0.171 0.000 1.034 163 T HN 0.490 nan 8.240 nan 0.000 0.467 164 T N -0.474 114.185 114.554 0.175 0.000 2.918 164 T HA 0.575 4.924 4.350 -0.000 0.000 0.283 164 T C 0.675 175.459 174.700 0.140 0.000 1.001 164 T CA -0.850 61.343 62.100 0.154 0.000 1.041 164 T CB 0.755 69.727 68.868 0.173 0.000 1.028 164 T HN 0.710 nan 8.240 nan 0.000 0.511 165 T N 0.010 114.640 114.554 0.126 0.000 2.868 165 T HA 0.445 4.795 4.350 -0.000 0.000 0.292 165 T C -2.569 172.236 174.700 0.174 0.000 1.028 165 T CA -1.411 60.766 62.100 0.129 0.000 1.059 165 T CB -0.256 68.676 68.868 0.107 0.000 0.991 165 T HN 0.468 nan 8.240 nan 0.000 0.531 166 P HA 0.303 nan 4.420 nan 0.000 0.272 166 P C -0.780 176.703 177.300 0.305 0.000 1.223 166 P CA -0.412 62.879 63.100 0.318 0.000 0.784 166 P CB 0.560 32.456 31.700 0.326 0.000 0.923 167 S N 0.382 116.251 115.700 0.281 0.000 2.541 167 S HA 0.427 4.897 4.470 -0.000 0.000 0.280 167 S C -0.630 173.929 174.600 -0.069 0.000 1.112 167 S CA -1.180 57.118 58.200 0.165 0.000 0.925 167 S CB 1.332 64.584 63.200 0.086 0.000 1.067 167 S HN 0.181 nan 8.310 nan 0.000 0.479 168 K N 1.936 122.162 120.400 -0.291 0.000 2.491 168 K HA 0.028 4.348 4.320 -0.000 0.000 0.279 168 K C 0.382 176.790 176.600 -0.320 0.000 1.026 168 K CA 0.409 56.337 56.287 -0.598 0.000 1.070 168 K CB 0.274 32.525 32.500 -0.415 0.000 0.887 168 K HN 0.636 nan 8.250 nan 0.000 0.481 169 Q N 0.419 120.023 119.800 -0.327 0.000 2.237 169 Q HA 0.072 4.411 4.340 -0.000 0.000 0.219 169 Q C 1.352 177.261 176.000 -0.152 0.000 0.999 169 Q CA -0.388 55.307 55.803 -0.181 0.000 0.959 169 Q CB 0.837 29.484 28.738 -0.151 0.000 1.173 169 Q HN 0.678 nan 8.270 nan 0.000 0.527 170 S N 0.271 115.912 115.700 -0.099 0.000 2.440 170 S HA -0.216 4.254 4.470 -0.000 0.000 0.238 170 S C 0.980 175.527 174.600 -0.088 0.000 1.010 170 S CA 1.798 59.950 58.200 -0.080 0.000 0.972 170 S CB -0.626 62.541 63.200 -0.054 0.000 0.774 170 S HN 0.742 nan 8.310 nan 0.000 0.501 171 N N 0.737 119.377 118.700 -0.100 0.000 2.270 171 N HA 0.227 4.967 4.740 -0.000 0.000 0.198 171 N C -0.019 175.413 175.510 -0.129 0.000 1.117 171 N CA 0.149 53.140 53.050 -0.097 0.000 0.845 171 N CB -0.430 38.010 38.487 -0.078 0.000 0.980 171 N HN 0.400 nan 8.380 nan 0.000 0.486 172 N N -2.037 116.559 118.700 -0.174 0.000 2.948 172 N HA -0.190 4.550 4.740 -0.000 0.000 0.239 172 N C -0.914 174.462 175.510 -0.223 0.000 0.954 172 N CA 0.966 53.887 53.050 -0.216 0.000 0.941 172 N CB -0.912 37.478 38.487 -0.161 0.000 1.101 172 N HN 0.389 nan 8.380 nan 0.000 0.579 173 K N -0.489 119.792 120.400 -0.198 0.000 2.148 173 K HA 0.538 4.858 4.320 -0.000 0.000 0.239 173 K C -0.487 175.906 176.600 -0.345 0.000 1.018 173 K CA -0.391 55.828 56.287 -0.114 0.000 0.923 173 K CB 0.554 33.015 32.500 -0.064 0.000 1.117 173 K HN -0.005 nan 8.250 nan 0.000 0.477 174 Y N -0.440 119.545 120.300 -0.526 0.000 2.567 174 Y HA 0.618 5.168 4.550 -0.001 0.000 0.333 174 Y C -0.094 175.223 175.900 -0.971 0.000 1.106 174 Y CA -0.831 56.804 58.100 -0.776 0.000 1.157 174 Y CB 2.000 39.909 38.460 -0.918 0.000 1.277 174 Y HN 0.575 nan 8.280 nan 0.000 0.490 175 A N 0.727 123.401 122.820 -0.243 0.000 2.469 175 A HA 0.997 5.316 4.320 -0.000 0.000 0.299 175 A C -1.451 176.347 177.584 0.357 0.000 1.098 175 A CA -0.237 51.874 52.037 0.124 0.000 0.737 175 A CB 1.450 20.494 19.000 0.073 0.000 1.312 175 A HN 1.105 nan 8.150 nan 0.000 0.414 176 A N 0.143 123.202 122.820 0.398 0.000 2.608 176 A HA 0.834 5.153 4.320 -0.000 0.000 0.292 176 A C -0.539 177.147 177.584 0.170 0.000 1.066 176 A CA 0.179 52.386 52.037 0.284 0.000 0.676 176 A CB 0.944 20.135 19.000 0.318 0.000 1.277 176 A HN 2.251 nan 8.150 nan 0.000 0.413 177 S N -0.110 115.677 115.700 0.144 0.000 2.570 177 S HA 0.880 5.349 4.470 -0.000 0.000 0.286 177 S C -0.549 174.104 174.600 0.088 0.000 1.099 177 S CA -0.454 57.784 58.200 0.063 0.000 0.913 177 S CB 1.765 65.003 63.200 0.062 0.000 1.085 177 S HN 1.788 nan 8.310 nan 0.000 0.480 178 S N 0.811 116.508 115.700 -0.005 0.000 2.557 178 S HA 0.685 5.155 4.470 -0.000 0.000 0.291 178 S C -2.007 172.672 174.600 0.133 0.000 1.116 178 S CA -0.582 57.739 58.200 0.201 0.000 0.992 178 S CB 0.546 63.938 63.200 0.321 0.000 1.028 178 S HN 0.637 nan 8.310 nan 0.000 0.484 179 Y N 3.271 123.694 120.300 0.204 0.000 2.341 179 Y HA 0.591 5.140 4.550 -0.000 0.000 0.338 179 Y C -0.328 175.435 175.900 -0.228 0.000 0.965 179 Y CA -0.976 57.146 58.100 0.037 0.000 1.108 179 Y CB 1.615 40.071 38.460 -0.006 0.000 1.180 179 Y HN 0.541 nan 8.280 nan 0.000 0.458 180 L N 3.060 123.991 121.223 -0.486 0.000 2.265 180 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 180 L C -0.389 176.220 176.870 -0.435 0.000 1.033 180 L CA -0.008 54.371 54.840 -0.768 0.000 0.814 180 L CB 1.065 42.169 42.059 -1.592 0.000 1.203 180 L HN 0.503 nan 8.230 nan 0.000 0.423 181 S N 5.784 121.318 115.700 -0.278 0.000 2.499 181 S HA 0.743 5.212 4.470 -0.000 0.000 0.279 181 S C -0.357 174.133 174.600 -0.183 0.000 1.219 181 S CA -0.414 57.671 58.200 -0.192 0.000 1.062 181 S CB 0.540 63.668 63.200 -0.120 0.000 0.978 181 S HN 0.563 nan 8.310 nan 0.000 0.489 182 L N 1.312 122.438 121.223 -0.161 0.000 2.341 182 L HA 0.512 4.852 4.340 -0.000 0.000 0.254 182 L C 0.233 177.086 176.870 -0.029 0.000 1.040 182 L CA -0.938 53.846 54.840 -0.093 0.000 0.837 182 L CB 2.075 44.061 42.059 -0.121 0.000 1.425 182 L HN 0.401 nan 8.230 nan 0.000 0.414 183 T N 1.422 115.997 114.554 0.035 0.000 2.907 183 T HA 0.137 4.487 4.350 -0.000 0.000 0.298 183 T C -1.749 173.014 174.700 0.105 0.000 1.017 183 T CA -0.998 61.136 62.100 0.057 0.000 1.118 183 T CB 1.599 70.509 68.868 0.070 0.000 0.948 183 T HN 0.361 nan 8.240 nan 0.000 0.531 184 P HA -0.167 nan 4.420 nan 0.000 0.215 184 P C 1.472 178.884 177.300 0.188 0.000 1.157 184 P CA 1.096 64.289 63.100 0.155 0.000 0.874 184 P CB 0.081 31.844 31.700 0.104 0.000 0.790 185 E N 0.113 120.384 120.200 0.117 0.000 2.204 185 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 185 E C 1.864 178.529 176.600 0.108 0.000 0.990 185 E CA 1.064 57.517 56.400 0.089 0.000 0.821 185 E CB -0.736 28.994 29.700 0.050 0.000 0.750 185 E HN 0.313 nan 8.360 nan 0.000 0.477 186 Q N 0.152 120.051 119.800 0.166 0.000 2.079 186 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 186 Q C 1.922 178.180 176.000 0.430 0.000 0.974 186 Q CA 1.575 57.532 55.803 0.258 0.000 0.840 186 Q CB -0.407 28.502 28.738 0.285 0.000 0.898 186 Q HN 0.533 nan 8.270 nan 0.000 0.430 187 W N 2.287 123.684 121.300 0.161 0.000 2.315 187 W HA -0.256 4.404 4.660 -0.000 0.000 0.323 187 W C 1.188 177.835 176.519 0.213 0.000 1.233 187 W CA 1.281 58.721 57.345 0.159 0.000 1.267 187 W CB 0.045 29.515 29.460 0.017 0.000 1.160 187 W HN 0.028 nan 8.180 nan 0.000 0.474 188 K N 0.425 120.785 120.400 -0.067 0.000 2.362 188 K HA -0.103 4.217 4.320 -0.000 0.000 0.200 188 K C 1.907 178.405 176.600 -0.169 0.000 1.046 188 K CA 1.505 57.652 56.287 -0.233 0.000 0.952 188 K CB -0.807 31.642 32.500 -0.084 0.000 0.753 188 K HN 0.265 nan 8.250 nan 0.000 0.466 189 S N 0.060 115.693 115.700 -0.111 0.000 2.548 189 S HA 0.019 4.489 4.470 -0.000 0.000 0.215 189 S C 0.635 175.006 174.600 -0.382 0.000 0.976 189 S CA -0.466 57.605 58.200 -0.215 0.000 0.908 189 S CB -0.176 62.890 63.200 -0.223 0.000 0.781 189 S HN 0.205 nan 8.310 nan 0.000 0.519 190 H N 0.601 119.640 119.070 -0.052 0.000 2.595 190 H HA 0.443 4.999 4.556 -0.000 0.000 0.346 190 H C 0.774 176.006 175.328 -0.161 0.000 1.181 190 H CA -0.682 55.299 56.048 -0.112 0.000 1.242 190 H CB 1.310 30.953 29.762 -0.198 0.000 1.652 190 H HN 0.117 nan 8.280 nan 0.000 0.548 191 R N 0.314 120.806 120.500 -0.014 0.000 2.210 191 R HA 0.012 4.351 4.340 -0.000 0.000 0.203 191 R C -0.310 175.954 176.300 -0.061 0.000 1.010 191 R CA 0.587 56.650 56.100 -0.060 0.000 1.008 191 R CB 0.394 30.669 30.300 -0.040 0.000 0.923 191 R HN 0.698 nan 8.270 nan 0.000 0.469 192 S N -2.650 113.027 115.700 -0.039 0.000 2.611 192 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 192 S C -1.531 173.096 174.600 0.045 0.000 1.131 192 S CA -1.042 57.185 58.200 0.045 0.000 0.826 192 S CB 0.842 64.070 63.200 0.046 0.000 1.095 192 S HN 0.080 nan 8.310 nan 0.000 0.461 193 Y N 0.008 120.435 120.300 0.211 0.000 2.536 193 Y HA 0.789 5.339 4.550 -0.000 0.000 0.347 193 Y C 0.215 176.252 175.900 0.228 0.000 1.000 193 Y CA -0.444 57.812 58.100 0.259 0.000 1.051 193 Y CB 2.806 41.522 38.460 0.426 0.000 1.259 193 Y HN 0.869 nan 8.280 nan 0.000 0.468 194 S N 0.902 116.814 115.700 0.355 0.000 2.541 194 S HA 0.388 4.857 4.470 -0.000 0.000 0.280 194 S C -1.667 172.918 174.600 -0.025 0.000 1.112 194 S CA -0.629 57.657 58.200 0.142 0.000 0.925 194 S CB 1.518 64.746 63.200 0.046 0.000 1.067 194 S HN 0.721 nan 8.310 nan 0.000 0.479 195 c N 3.928 122.353 118.600 -0.292 0.000 2.264 195 c HA 0.552 5.122 4.570 -0.000 0.000 0.324 195 c C -0.494 173.332 174.090 -0.440 0.000 1.267 195 c CA -0.284 55.601 56.329 -0.740 0.000 1.618 195 c CB -0.635 41.339 42.510 -0.892 0.000 2.278 195 c HN 0.852 nan 8.230 nan 0.000 0.499 196 Q N 4.827 124.380 119.800 -0.411 0.000 2.381 196 Q HA 0.457 4.796 4.340 -0.000 0.000 0.263 196 Q C -0.925 174.935 176.000 -0.233 0.000 1.030 196 Q CA -0.384 55.273 55.803 -0.243 0.000 0.772 196 Q CB 1.938 30.584 28.738 -0.154 0.000 1.232 196 Q HN 0.659 nan 8.270 nan 0.000 0.476 197 V N 2.586 122.376 119.914 -0.208 0.000 2.383 197 V HA 0.321 4.441 4.120 -0.000 0.000 0.275 197 V C 0.154 176.169 176.094 -0.131 0.000 1.036 197 V CA -0.396 61.788 62.300 -0.192 0.000 0.889 197 V CB 1.429 33.118 31.823 -0.223 0.000 0.985 197 V HN 0.668 nan 8.190 nan 0.000 0.459 198 T N 4.990 119.479 114.554 -0.108 0.000 2.794 198 T HA 0.448 4.798 4.350 -0.000 0.000 0.280 198 T C -0.629 174.048 174.700 -0.037 0.000 0.987 198 T CA -0.219 61.842 62.100 -0.065 0.000 0.993 198 T CB 0.425 69.256 68.868 -0.062 0.000 0.939 198 T HN 0.775 nan 8.240 nan 0.000 0.449 199 H N 2.702 121.700 119.070 -0.120 0.000 2.856 199 H HA 0.161 4.717 4.556 -0.000 0.000 0.355 199 H C -0.489 174.800 175.328 -0.065 0.000 1.079 199 H CA -0.414 55.564 56.048 -0.116 0.000 1.240 199 H CB 1.195 30.873 29.762 -0.139 0.000 1.701 199 H HN 0.601 nan 8.280 nan 0.000 0.527 200 E N 3.245 123.095 120.200 -0.583 0.000 2.199 200 E HA -0.204 4.146 4.350 -0.000 0.000 0.208 200 E C 0.882 177.399 176.600 -0.137 0.000 1.310 200 E CA 1.232 57.427 56.400 -0.343 0.000 0.709 200 E CB -1.738 27.782 29.700 -0.300 0.000 1.127 200 E HN 1.066 nan 8.360 nan 0.000 0.354 201 G N -0.510 108.224 108.800 -0.109 0.000 2.179 201 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 201 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 201 G C 0.140 175.019 174.900 -0.035 0.000 1.010 201 G CA 0.808 45.872 45.100 -0.061 0.000 0.736 201 G HN 0.650 nan 8.290 nan 0.000 0.513 202 S N -0.898 114.787 115.700 -0.024 0.000 2.571 202 S HA 0.739 5.209 4.470 -0.000 0.000 0.284 202 S C -0.217 174.382 174.600 -0.003 0.000 1.128 202 S CA 0.195 58.394 58.200 -0.001 0.000 0.970 202 S CB 1.773 64.990 63.200 0.028 0.000 1.039 202 S HN 0.440 nan 8.310 nan 0.000 0.485 203 T N 3.071 117.614 114.554 -0.018 0.000 2.797 203 T HA 0.566 4.916 4.350 -0.000 0.000 0.279 203 T C -0.793 173.881 174.700 -0.043 0.000 0.991 203 T CA -0.428 61.650 62.100 -0.037 0.000 0.979 203 T CB 1.342 70.184 68.868 -0.044 0.000 0.943 203 T HN 0.595 nan 8.240 nan 0.000 0.444 204 V N 3.783 123.659 119.914 -0.064 0.000 2.495 204 V HA 0.775 4.895 4.120 -0.000 0.000 0.298 204 V C -0.766 175.269 176.094 -0.099 0.000 1.031 204 V CA -0.732 61.525 62.300 -0.071 0.000 0.871 204 V CB 1.601 33.383 31.823 -0.068 0.000 0.988 204 V HN 0.975 nan 8.190 nan 0.000 0.432 205 E N 5.939 126.087 120.200 -0.087 0.000 2.222 205 E HA 0.603 4.953 4.350 -0.000 0.000 0.267 205 E C -1.432 175.113 176.600 -0.091 0.000 0.884 205 E CA -0.951 55.389 56.400 -0.100 0.000 0.764 205 E CB 1.989 31.643 29.700 -0.076 0.000 1.169 205 E HN 0.641 nan 8.360 nan 0.000 0.413 206 K N 2.002 122.335 120.400 -0.112 0.000 2.375 206 K HA 0.480 4.800 4.320 -0.000 0.000 0.249 206 K C -1.053 175.516 176.600 -0.051 0.000 0.942 206 K CA -0.769 55.466 56.287 -0.087 0.000 0.806 206 K CB 2.109 34.540 32.500 -0.116 0.000 1.227 206 K HN 0.746 nan 8.250 nan 0.000 0.430 207 T N -1.221 113.331 114.554 -0.003 0.000 2.933 207 T HA 0.640 4.990 4.350 -0.000 0.000 0.305 207 T C -0.996 173.770 174.700 0.110 0.000 1.092 207 T CA -0.650 61.489 62.100 0.065 0.000 1.008 207 T CB 1.182 70.083 68.868 0.055 0.000 1.102 207 T HN 0.330 nan 8.240 nan 0.000 0.469 208 V N 0.639 120.682 119.914 0.215 0.000 2.962 208 V HA 1.064 5.184 4.120 -0.000 0.000 0.313 208 V C -0.235 176.078 176.094 0.365 0.000 1.099 208 V CA -0.919 61.549 62.300 0.280 0.000 0.971 208 V CB 1.171 33.193 31.823 0.332 0.000 1.028 208 V HN 1.469 nan 8.190 nan 0.000 0.430 209 A N 2.951 125.953 122.820 0.304 0.000 2.423 209 A HA 1.043 5.363 4.320 -0.000 0.000 0.304 209 A C -2.960 174.690 177.584 0.109 0.000 1.104 209 A CA -1.936 50.176 52.037 0.125 0.000 0.757 209 A CB 1.422 20.446 19.000 0.041 0.000 1.313 209 A HN 0.799 nan 8.150 nan 0.000 0.423 210 P HA 0.268 nan 4.420 nan 0.000 0.269 210 P C 0.736 178.033 177.300 -0.004 0.000 1.215 210 P CA 0.552 63.475 63.100 -0.295 0.000 0.780 210 P CB 0.314 31.582 31.700 -0.720 0.000 0.898 211 T N 0.000 114.622 114.554 0.113 0.000 3.816 211 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 211 T CA 0.000 62.153 62.100 0.088 0.000 1.349 211 T CB 0.000 68.909 68.868 0.068 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658