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 3i8f_1_H DATA FIRST_RESID 2 DATA SEQUENCE SRIGRLPIPV PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR DATA SEQUENCE VERPSDERRH KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR DATA SEQUENCE ALELTVGFSH PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI DATA SEQUENCE RKPSAYHEKG IYYAGEPVRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 R N 2.298 122.796 120.500 -0.004 0.000 3.514 3 R HA -0.211 4.129 4.340 -0.000 0.000 0.604 3 R C 0.011 176.307 176.300 -0.007 0.000 0.241 3 R CA 0.873 56.968 56.100 -0.007 0.000 1.862 3 R CB -1.698 28.597 30.300 -0.008 0.000 0.904 3 R HN 1.120 nan 8.270 nan 0.000 0.608 4 I N -1.234 119.329 120.570 -0.013 0.000 3.156 4 I HA 0.585 4.755 4.170 -0.000 0.000 0.306 4 I C 0.783 176.903 176.117 0.005 0.000 1.048 4 I CA 0.105 61.399 61.300 -0.010 0.000 1.207 4 I CB 1.505 39.484 38.000 -0.036 0.000 1.456 4 I HN 0.792 nan 8.210 nan 0.000 0.616 5 G N 2.965 111.777 108.800 0.020 0.000 5.253 5 G HA2 0.152 4.112 3.960 -0.000 0.000 0.238 5 G HA3 0.152 4.112 3.960 -0.000 0.000 0.238 5 G C 0.437 175.371 174.900 0.057 0.000 0.867 5 G CA -0.436 44.683 45.100 0.032 0.000 0.717 5 G HN 0.694 nan 8.290 nan 0.000 0.405 6 R N 0.208 120.765 120.500 0.094 0.000 2.509 6 R HA 0.174 4.514 4.340 -0.000 0.000 0.297 6 R C 1.135 177.616 176.300 0.301 0.000 0.951 6 R CA 0.125 56.326 56.100 0.169 0.000 1.103 6 R CB -0.633 29.804 30.300 0.229 0.000 1.283 6 R HN 0.423 nan 8.270 nan 0.000 0.534 7 L N -1.004 120.350 121.223 0.218 0.000 2.513 7 L HA 0.455 4.795 4.340 -0.000 0.000 0.222 7 L C -1.599 175.337 176.870 0.109 0.000 1.096 7 L CA -0.676 54.295 54.840 0.218 0.000 0.857 7 L CB -1.574 40.546 42.059 0.101 0.000 1.026 7 L HN -0.162 nan 8.230 nan 0.000 0.469 8 P HA 0.025 nan 4.420 nan 0.000 0.282 8 P C 0.033 177.353 177.300 0.033 0.000 1.273 8 P CA 0.074 63.199 63.100 0.043 0.000 0.809 8 P CB 0.593 32.313 31.700 0.033 0.000 1.246 9 I N -4.198 116.386 120.570 0.022 0.000 2.377 9 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 9 I C -2.477 173.646 176.117 0.010 0.000 0.987 9 I CA -2.834 58.474 61.300 0.014 0.000 1.185 9 I CB 1.134 39.142 38.000 0.012 0.000 1.341 9 I HN 0.082 nan 8.210 nan 0.000 0.455 10 P HA 0.249 nan 4.420 nan 0.000 0.341 10 P C -0.737 176.566 177.300 0.004 0.000 1.407 10 P CA -0.204 62.898 63.100 0.003 0.000 0.837 10 P CB 0.355 32.054 31.700 -0.002 0.000 2.024 11 V N -5.612 114.303 119.914 0.003 0.000 2.818 11 V HA 0.247 4.367 4.120 -0.000 0.000 0.256 11 V C -2.184 173.911 176.094 0.003 0.000 0.925 11 V CA -1.263 61.039 62.300 0.004 0.000 0.908 11 V CB 0.502 32.328 31.823 0.006 0.000 1.052 11 V HN 0.360 nan 8.190 nan 0.000 0.498 12 P HA -0.117 nan 4.420 nan 0.000 0.202 12 P C -0.266 177.036 177.300 0.003 0.000 1.149 12 P CA 1.055 64.155 63.100 0.001 0.000 0.931 12 P CB 0.028 31.729 31.700 0.000 0.000 0.762 13 K N -0.732 119.670 120.400 0.003 0.000 6.536 13 K HA -0.109 4.211 4.320 -0.000 0.000 0.703 13 K C 0.953 177.555 176.600 0.004 0.000 1.892 13 K CA 0.812 57.102 56.287 0.004 0.000 1.651 13 K CB -2.379 30.125 32.500 0.007 0.000 1.852 13 K HN 0.825 nan 8.250 nan 0.000 0.324 14 G N -0.031 108.771 108.800 0.003 0.000 2.256 14 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.279 14 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.279 14 G C 0.289 175.190 174.900 0.001 0.000 0.998 14 G CA 0.769 45.871 45.100 0.002 0.000 0.720 14 G HN 1.220 nan 8.290 nan 0.000 0.521 15 V N -3.096 116.818 119.914 -0.000 0.000 2.513 15 V HA 0.867 4.987 4.120 -0.000 0.000 0.299 15 V C 1.193 177.285 176.094 -0.004 0.000 1.035 15 V CA 0.393 62.692 62.300 -0.002 0.000 0.889 15 V CB 1.313 33.135 31.823 -0.002 0.000 0.988 15 V HN 0.428 nan 8.190 nan 0.000 0.440 16 S N 3.748 119.445 115.700 -0.005 0.000 2.426 16 S HA -0.040 4.430 4.470 -0.000 0.000 0.220 16 S C 0.690 175.286 174.600 -0.006 0.000 1.040 16 S CA 1.751 59.947 58.200 -0.006 0.000 1.094 16 S CB -0.455 62.741 63.200 -0.007 0.000 1.072 16 S HN 2.038 nan 8.310 nan 0.000 0.415 17 V N 2.057 121.966 119.914 -0.008 0.000 3.418 17 V HA -0.083 4.037 4.120 -0.000 0.000 0.479 17 V C -0.287 175.802 176.094 -0.008 0.000 0.682 17 V CA 0.472 62.766 62.300 -0.009 0.000 2.011 17 V CB -1.173 30.645 31.823 -0.008 0.000 2.457 17 V HN 0.613 nan 8.190 nan 0.000 0.501 18 E N 2.973 123.167 120.200 -0.009 0.000 2.518 18 E HA 0.904 5.254 4.350 -0.000 0.000 0.241 18 E C -0.324 176.271 176.600 -0.009 0.000 0.899 18 E CA -0.662 55.733 56.400 -0.009 0.000 0.888 18 E CB 2.182 31.877 29.700 -0.009 0.000 1.426 18 E HN 0.531 nan 8.360 nan 0.000 0.401 19 V N -0.885 119.024 119.914 -0.008 0.000 3.078 19 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 19 V C -0.748 175.341 176.094 -0.008 0.000 1.138 19 V CA -0.461 61.833 62.300 -0.009 0.000 1.007 19 V CB 1.826 33.645 31.823 -0.007 0.000 1.045 19 V HN 0.908 nan 8.190 nan 0.000 0.432 20 A N 2.967 125.782 122.820 -0.008 0.000 2.441 20 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 20 A C -3.193 174.386 177.584 -0.007 0.000 0.992 20 A CA -0.843 51.190 52.037 -0.007 0.000 0.603 20 A CB 0.328 19.324 19.000 -0.008 0.000 1.385 20 A HN 0.583 nan 8.150 nan 0.000 0.470 21 P HA 0.289 nan 4.420 nan 0.000 0.219 21 P C 1.027 178.322 177.300 -0.009 0.000 1.501 21 P CA 2.411 65.507 63.100 -0.006 0.000 1.124 21 P CB -0.379 31.318 31.700 -0.005 0.000 1.848 22 G N 1.713 110.507 108.800 -0.011 0.000 3.597 22 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.202 22 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.202 22 G C 0.309 175.200 174.900 -0.016 0.000 1.702 22 G CA -0.226 44.865 45.100 -0.014 0.000 1.354 22 G HN 0.638 nan 8.290 nan 0.000 0.609 23 R N 0.587 121.079 120.500 -0.014 0.000 2.890 23 R HA 0.309 4.649 4.340 -0.000 0.000 0.271 23 R C 0.067 176.358 176.300 -0.015 0.000 0.983 23 R CA 0.774 56.865 56.100 -0.015 0.000 1.145 23 R CB 0.039 30.331 30.300 -0.013 0.000 1.050 23 R HN 1.507 nan 8.270 nan 0.000 0.465 24 V N -2.890 117.015 119.914 -0.015 0.000 2.610 24 V HA 0.268 4.388 4.120 -0.000 0.000 0.288 24 V C -0.407 175.679 176.094 -0.014 0.000 1.055 24 V CA -1.108 61.183 62.300 -0.015 0.000 0.902 24 V CB 1.629 33.442 31.823 -0.017 0.000 1.030 24 V HN 0.799 nan 8.190 nan 0.000 0.448 25 K N 3.085 123.477 120.400 -0.013 0.000 3.245 25 K HA 0.127 4.447 4.320 -0.000 0.000 0.285 25 K C 1.424 178.016 176.600 -0.012 0.000 1.156 25 K CA 0.467 56.747 56.287 -0.012 0.000 1.162 25 K CB 0.723 33.216 32.500 -0.011 0.000 1.365 25 K HN 0.730 nan 8.250 nan 0.000 0.316 26 V N 1.235 121.141 119.914 -0.013 0.000 2.233 26 V HA -0.315 3.805 4.120 -0.000 0.000 0.252 26 V C 0.572 176.658 176.094 -0.012 0.000 1.063 26 V CA 2.133 64.425 62.300 -0.013 0.000 1.032 26 V CB -0.368 31.446 31.823 -0.014 0.000 0.645 26 V HN 0.870 nan 8.190 nan 0.000 0.446 27 K N 0.610 121.001 120.400 -0.015 0.000 5.587 27 K HA -0.101 4.219 4.320 -0.000 0.000 0.436 27 K C -0.355 176.237 176.600 -0.013 0.000 1.020 27 K CA 1.033 57.311 56.287 -0.015 0.000 1.212 27 K CB -1.435 31.057 32.500 -0.013 0.000 1.905 27 K HN 0.862 nan 8.250 nan 0.000 0.351 28 G N 3.519 112.310 108.800 -0.015 0.000 2.971 28 G HA2 0.569 4.529 3.960 -0.000 0.000 0.235 28 G HA3 0.569 4.529 3.960 -0.000 0.000 0.235 28 G C -1.788 173.104 174.900 -0.014 0.000 1.351 28 G CA -0.440 44.653 45.100 -0.013 0.000 1.039 28 G HN 0.406 nan 8.290 nan 0.000 0.563 29 P HA 0.078 nan 4.420 nan 0.000 0.233 29 P C 0.737 178.025 177.300 -0.019 0.000 1.167 29 P CA 0.850 63.943 63.100 -0.011 0.000 0.770 29 P CB 0.459 32.157 31.700 -0.003 0.000 0.837 30 K N -0.399 119.985 120.400 -0.027 0.000 2.214 30 K HA 0.337 4.657 4.320 -0.000 0.000 0.201 30 K C 1.491 178.062 176.600 -0.048 0.000 1.049 30 K CA 1.124 57.384 56.287 -0.045 0.000 0.978 30 K CB -0.205 32.259 32.500 -0.060 0.000 0.842 30 K HN 0.224 nan 8.250 nan 0.000 0.474 31 G N -0.136 108.639 108.800 -0.041 0.000 2.512 31 G HA2 0.303 4.263 3.960 -0.000 0.000 0.186 31 G HA3 0.303 4.263 3.960 -0.000 0.000 0.186 31 G C -1.685 173.195 174.900 -0.033 0.000 1.189 31 G CA -0.646 44.430 45.100 -0.040 0.000 0.994 31 G HN 0.067 nan 8.290 nan 0.000 0.506 32 E N -0.418 119.762 120.200 -0.034 0.000 2.263 32 E HA 0.838 5.188 4.350 -0.000 0.000 0.264 32 E C -0.920 175.663 176.600 -0.029 0.000 0.923 32 E CA -0.901 55.483 56.400 -0.028 0.000 0.802 32 E CB 2.224 31.909 29.700 -0.026 0.000 1.228 32 E HN 0.590 nan 8.360 nan 0.000 0.417 33 L N 0.787 121.995 121.223 -0.024 0.000 2.565 33 L HA 0.454 4.794 4.340 -0.000 0.000 0.261 33 L C -1.110 175.748 176.870 -0.020 0.000 0.932 33 L CA -0.920 53.906 54.840 -0.023 0.000 0.878 33 L CB 2.255 44.300 42.059 -0.023 0.000 1.333 33 L HN 0.455 nan 8.230 nan 0.000 0.409 34 E N 3.010 123.198 120.200 -0.019 0.000 2.185 34 E HA 0.525 4.875 4.350 -0.000 0.000 0.261 34 E C -1.230 175.359 176.600 -0.017 0.000 0.879 34 E CA -0.439 55.950 56.400 -0.017 0.000 0.756 34 E CB 3.017 32.707 29.700 -0.016 0.000 1.152 34 E HN 0.216 nan 8.360 nan 0.000 0.416 35 V N 5.874 125.778 119.914 -0.017 0.000 2.443 35 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 35 V C -2.188 173.895 176.094 -0.019 0.000 1.002 35 V CA -1.438 60.851 62.300 -0.018 0.000 0.840 35 V CB 1.646 33.457 31.823 -0.020 0.000 1.042 35 V HN 0.439 nan 8.190 nan 0.000 0.446 36 P HA 0.461 nan 4.420 nan 0.000 0.276 36 P C -0.753 176.536 177.300 -0.019 0.000 1.252 36 P CA -0.160 62.930 63.100 -0.017 0.000 0.802 36 P CB 2.764 34.456 31.700 -0.014 0.000 1.035 37 V N 0.136 120.039 119.914 -0.019 0.000 3.130 37 V HA 0.426 4.546 4.120 -0.000 0.000 0.310 37 V C -0.083 176.000 176.094 -0.018 0.000 1.158 37 V CA -0.677 61.610 62.300 -0.021 0.000 1.029 37 V CB 2.239 34.047 31.823 -0.026 0.000 1.057 37 V HN 0.844 nan 8.190 nan 0.000 0.436 38 S N 3.589 119.277 115.700 -0.020 0.000 2.593 38 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 38 S C -2.368 172.225 174.600 -0.012 0.000 1.334 38 S CA -0.790 57.398 58.200 -0.019 0.000 1.015 38 S CB 0.588 63.771 63.200 -0.028 0.000 0.912 38 S HN 0.692 nan 8.310 nan 0.000 0.541 39 P HA 0.168 nan 4.420 nan 0.000 0.248 39 P C -0.434 176.872 177.300 0.011 0.000 1.553 39 P CA 0.670 63.770 63.100 0.001 0.000 0.901 39 P CB -0.523 31.178 31.700 0.001 0.000 1.816 40 E N -1.152 119.056 120.200 0.013 0.000 2.447 40 E HA 0.530 4.880 4.350 -0.000 0.000 0.279 40 E C -0.442 176.179 176.600 0.035 0.000 1.053 40 E CA -1.051 55.370 56.400 0.035 0.000 0.840 40 E CB 0.867 30.598 29.700 0.053 0.000 1.409 40 E HN -0.179 nan 8.360 nan 0.000 0.461 41 M N -0.147 119.489 119.600 0.060 0.000 7.319 41 M HA -0.258 4.222 4.480 -0.000 0.000 0.160 41 M C -0.591 175.724 176.300 0.025 0.000 0.480 41 M CA 1.537 56.870 55.300 0.056 0.000 1.311 41 M CB -0.789 31.837 32.600 0.043 0.000 0.421 41 M HN 0.756 nan 8.290 nan 0.000 0.192 42 R N -0.827 119.680 120.500 0.012 0.000 2.752 42 R HA 0.886 5.226 4.340 -0.000 0.000 0.271 42 R C -1.398 174.891 176.300 -0.018 0.000 1.026 42 R CA -0.764 55.336 56.100 0.000 0.000 0.901 42 R CB 1.607 31.915 30.300 0.012 0.000 1.243 42 R HN 1.209 nan 8.270 nan 0.000 0.463 43 V N -0.915 118.989 119.914 -0.017 0.000 2.465 43 V HA 0.343 4.463 4.120 -0.000 0.000 0.263 43 V C 0.161 176.248 176.094 -0.011 0.000 0.981 43 V CA -0.945 61.341 62.300 -0.022 0.000 0.838 43 V CB 0.801 32.604 31.823 -0.033 0.000 1.068 43 V HN 0.637 nan 8.190 nan 0.000 0.458 44 V N 4.031 123.943 119.914 -0.003 0.000 2.953 44 V HA 0.165 4.285 4.120 -0.000 0.000 0.304 44 V C 0.661 176.754 176.094 -0.002 0.000 1.138 44 V CA 1.335 63.636 62.300 0.000 0.000 1.266 44 V CB 1.763 33.589 31.823 0.006 0.000 0.923 44 V HN 1.115 nan 8.190 nan 0.000 0.505 45 V N 7.461 127.374 119.914 -0.001 0.000 2.204 45 V HA 0.442 4.562 4.120 -0.000 0.000 0.264 45 V C 0.474 176.568 176.094 -0.000 0.000 1.106 45 V CA -0.150 62.149 62.300 -0.002 0.000 0.947 45 V CB 0.234 32.056 31.823 -0.003 0.000 1.164 45 V HN 1.111 nan 8.190 nan 0.000 0.461 46 E N 2.675 122.875 120.200 0.001 0.000 4.367 46 E HA 0.361 4.711 4.350 -0.000 0.000 0.345 46 E C -0.205 176.396 176.600 0.002 0.000 1.312 46 E CA -0.587 55.815 56.400 0.002 0.000 2.005 46 E CB 0.621 30.323 29.700 0.004 0.000 1.642 46 E HN 0.597 nan 8.360 nan 0.000 0.783 47 E N -0.429 119.772 120.200 0.002 0.000 2.165 47 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 47 E C -0.222 176.380 176.600 0.003 0.000 0.889 47 E CA 0.052 56.453 56.400 0.002 0.000 0.756 47 E CB 1.245 30.946 29.700 0.002 0.000 1.131 47 E HN 0.699 nan 8.360 nan 0.000 0.411 48 G N 2.642 111.444 108.800 0.002 0.000 2.205 48 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 48 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 48 G C 0.313 175.215 174.900 0.003 0.000 0.980 48 G CA 0.645 45.747 45.100 0.003 0.000 0.632 48 G HN 0.927 nan 8.290 nan 0.000 0.533 49 V N -4.735 115.181 119.914 0.003 0.000 3.427 49 V HA 0.920 5.040 4.120 -0.000 0.000 0.311 49 V C -0.021 176.073 176.094 0.001 0.000 1.473 49 V CA 0.079 62.381 62.300 0.003 0.000 0.978 49 V CB 1.696 33.523 31.823 0.005 0.000 1.101 49 V HN 1.728 nan 8.190 nan 0.000 0.481 50 V N 1.060 120.975 119.914 0.001 0.000 5.485 50 V HA 0.328 4.448 4.120 -0.000 0.000 0.302 50 V C 0.055 176.146 176.094 -0.004 0.000 1.076 50 V CA -0.226 62.072 62.300 -0.002 0.000 1.737 50 V CB 0.217 32.036 31.823 -0.006 0.000 0.221 50 V HN 1.021 nan 8.190 nan 0.000 0.447 51 R N 1.758 122.260 120.500 0.003 0.000 2.971 51 R HA 0.556 4.896 4.340 -0.000 0.000 0.278 51 R C -0.530 175.768 176.300 -0.004 0.000 1.022 51 R CA 0.532 56.638 56.100 0.010 0.000 1.187 51 R CB 0.726 31.040 30.300 0.022 0.000 1.126 51 R HN 0.461 nan 8.270 nan 0.000 0.510 52 V N 0.536 120.451 119.914 0.002 0.000 2.817 52 V HA 0.298 4.418 4.120 -0.000 0.000 0.303 52 V C -1.068 175.056 176.094 0.051 0.000 1.151 52 V CA -0.725 61.541 62.300 -0.058 0.000 0.929 52 V CB 1.936 33.639 31.823 -0.201 0.000 1.030 52 V HN 0.741 nan 8.190 nan 0.000 0.427 53 E N 3.214 123.464 120.200 0.083 0.000 2.372 53 E HA 0.636 4.986 4.350 -0.000 0.000 0.279 53 E C -0.927 175.832 176.600 0.266 0.000 0.946 53 E CA -0.819 55.755 56.400 0.289 0.000 0.769 53 E CB 1.965 31.763 29.700 0.164 0.000 1.230 53 E HN 0.716 nan 8.360 nan 0.000 0.442 54 R N 3.587 124.305 120.500 0.363 0.000 2.607 54 R HA 0.540 4.880 4.340 -0.000 0.000 0.261 54 R C -1.834 174.530 176.300 0.106 0.000 1.051 54 R CA -1.272 54.963 56.100 0.226 0.000 1.110 54 R CB 0.011 30.464 30.300 0.255 0.000 1.158 54 R HN 0.419 nan 8.270 nan 0.000 0.543 55 P HA -0.013 nan 4.420 nan 0.000 0.224 55 P C 0.150 177.420 177.300 -0.049 0.000 1.157 55 P CA 0.630 63.746 63.100 0.026 0.000 0.799 55 P CB 0.386 32.115 31.700 0.048 0.000 0.809 56 S N -1.037 114.588 115.700 -0.126 0.000 2.794 56 S HA 0.441 4.910 4.470 -0.000 0.000 0.299 56 S C -1.252 173.243 174.600 -0.176 0.000 1.179 56 S CA -0.826 57.249 58.200 -0.208 0.000 0.838 56 S CB 1.425 64.397 63.200 -0.380 0.000 1.206 56 S HN -0.192 nan 8.310 nan 0.000 0.523 57 D N 1.305 121.613 120.400 -0.155 0.000 2.434 57 D HA 0.468 5.108 4.640 -0.000 0.000 0.275 57 D C -0.959 175.298 176.300 -0.072 0.000 1.172 57 D CA -0.085 53.860 54.000 -0.092 0.000 0.916 57 D CB 0.731 41.489 40.800 -0.070 0.000 1.041 57 D HN 0.570 nan 8.370 nan 0.000 0.501 58 E N 0.489 120.666 120.200 -0.038 0.000 2.356 58 E HA 0.284 4.634 4.350 -0.000 0.000 0.275 58 E C 0.752 177.427 176.600 0.125 0.000 0.904 58 E CA -0.873 55.549 56.400 0.037 0.000 0.757 58 E CB 2.143 31.862 29.700 0.031 0.000 1.232 58 E HN -0.192 nan 8.360 nan 0.000 0.442 59 R N 1.173 121.723 120.500 0.083 0.000 2.153 59 R HA -0.218 4.122 4.340 -0.000 0.000 0.252 59 R C 1.845 178.196 176.300 0.085 0.000 1.158 59 R CA 1.520 57.661 56.100 0.069 0.000 0.975 59 R CB -0.392 29.934 30.300 0.044 0.000 0.871 59 R HN 0.510 nan 8.270 nan 0.000 0.450 60 R N -0.332 120.243 120.500 0.126 0.000 2.235 60 R HA -0.095 4.245 4.340 -0.000 0.000 0.213 60 R C 1.028 177.276 176.300 -0.085 0.000 1.059 60 R CA 1.179 57.296 56.100 0.029 0.000 0.997 60 R CB 0.100 30.402 30.300 0.003 0.000 0.884 60 R HN 0.353 nan 8.270 nan 0.000 0.462 61 H N -1.054 118.029 119.070 0.022 0.000 2.373 61 H HA 0.208 4.764 4.556 -0.000 0.000 0.290 61 H C 1.480 176.841 175.328 0.055 0.000 0.989 61 H CA 0.520 56.591 56.048 0.038 0.000 1.250 61 H CB 0.071 29.852 29.762 0.031 0.000 1.477 61 H HN -0.032 nan 8.280 nan 0.000 0.551 62 K N 0.794 121.294 120.400 0.167 0.000 2.071 62 K HA -0.218 4.102 4.320 -0.000 0.000 0.217 62 K C 2.166 178.825 176.600 0.098 0.000 1.054 62 K CA 2.213 58.544 56.287 0.074 0.000 0.937 62 K CB -0.274 32.244 32.500 0.030 0.000 0.719 62 K HN 0.116 nan 8.250 nan 0.000 0.454 63 S N 1.548 117.295 115.700 0.078 0.000 2.354 63 S HA -0.141 4.329 4.470 -0.000 0.000 0.219 63 S C 2.062 176.706 174.600 0.073 0.000 1.035 63 S CA 1.379 59.616 58.200 0.062 0.000 1.037 63 S CB -0.510 62.711 63.200 0.035 0.000 0.956 63 S HN 0.195 nan 8.310 nan 0.000 0.428 64 L N 1.415 122.670 121.223 0.054 0.000 2.043 64 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 64 L C 2.703 179.615 176.870 0.069 0.000 1.075 64 L CA 1.905 56.765 54.840 0.034 0.000 0.752 64 L CB -1.132 40.918 42.059 -0.014 0.000 0.891 64 L HN 0.501 nan 8.230 nan 0.000 0.432 65 H N 0.727 119.810 119.070 0.021 0.000 2.252 65 H HA -0.196 4.360 4.556 -0.000 0.000 0.292 65 H C 2.039 177.377 175.328 0.016 0.000 1.082 65 H CA 2.294 58.358 56.048 0.027 0.000 1.229 65 H CB -0.480 29.307 29.762 0.042 0.000 1.353 65 H HN 0.282 nan 8.280 nan 0.000 0.488 66 G N 1.740 110.724 108.800 0.307 0.000 2.529 66 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 66 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 66 G C 1.963 176.880 174.900 0.028 0.000 1.177 66 G CA 1.333 46.542 45.100 0.182 0.000 0.773 66 G HN 0.467 nan 8.290 nan 0.000 0.573 67 L N 0.939 122.177 121.223 0.024 0.000 1.997 67 L HA -0.217 4.123 4.340 -0.000 0.000 0.227 67 L C 2.990 179.840 176.870 -0.033 0.000 1.087 67 L CA 3.182 58.020 54.840 -0.003 0.000 0.797 67 L CB -1.309 40.748 42.059 -0.003 0.000 0.902 67 L HN 0.305 nan 8.230 nan 0.000 0.441 68 T N -0.540 113.977 114.554 -0.061 0.000 2.565 68 T HA -0.355 3.995 4.350 -0.000 0.000 0.265 68 T C 1.856 176.500 174.700 -0.093 0.000 1.082 68 T CA 2.066 64.116 62.100 -0.084 0.000 1.173 68 T CB -0.491 68.305 68.868 -0.119 0.000 0.864 68 T HN 0.352 nan 8.240 nan 0.000 0.425 69 R N 1.216 121.629 120.500 -0.144 0.000 2.168 69 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 69 R C 2.331 178.601 176.300 -0.050 0.000 1.123 69 R CA 2.699 58.733 56.100 -0.109 0.000 0.928 69 R CB -1.410 28.826 30.300 -0.107 0.000 0.873 69 R HN 0.420 nan 8.270 nan 0.000 0.434 70 T N 1.211 115.747 114.554 -0.030 0.000 3.023 70 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 70 T C 1.572 176.261 174.700 -0.018 0.000 1.093 70 T CA 0.813 62.904 62.100 -0.015 0.000 1.129 70 T CB -0.209 68.657 68.868 -0.003 0.000 0.899 70 T HN 0.126 nan 8.240 nan 0.000 0.491 71 L N 1.559 122.766 121.223 -0.025 0.000 1.970 71 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 71 L C 2.083 178.939 176.870 -0.023 0.000 1.071 71 L CA 1.783 56.609 54.840 -0.023 0.000 0.751 71 L CB -0.536 41.506 42.059 -0.029 0.000 0.889 71 L HN 0.258 nan 8.230 nan 0.000 0.432 72 I N -0.764 119.788 120.570 -0.029 0.000 2.546 72 I HA -0.199 3.971 4.170 -0.000 0.000 0.255 72 I C 2.509 178.614 176.117 -0.020 0.000 1.163 72 I CA 0.797 62.082 61.300 -0.025 0.000 1.457 72 I CB -0.720 37.262 38.000 -0.030 0.000 1.092 72 I HN 0.335 nan 8.210 nan 0.000 0.434 73 A N 1.512 124.320 122.820 -0.019 0.000 1.940 73 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 73 A C 2.058 179.637 177.584 -0.008 0.000 1.176 73 A CA 1.817 53.847 52.037 -0.012 0.000 0.631 73 A CB -0.673 18.322 19.000 -0.009 0.000 0.814 73 A HN 0.443 nan 8.150 nan 0.000 0.446 74 N N 0.311 119.005 118.700 -0.010 0.000 2.364 74 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 74 N C 1.809 177.312 175.510 -0.011 0.000 1.022 74 N CA 1.254 54.299 53.050 -0.009 0.000 0.883 74 N CB -0.359 38.121 38.487 -0.011 0.000 0.965 74 N HN 0.532 nan 8.380 nan 0.000 0.438 75 A N 0.811 123.623 122.820 -0.013 0.000 1.872 75 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 75 A C 2.528 180.105 177.584 -0.012 0.000 1.187 75 A CA 1.011 53.039 52.037 -0.015 0.000 0.614 75 A CB -0.645 18.346 19.000 -0.016 0.000 0.826 75 A HN 0.071 nan 8.150 nan 0.000 0.442 76 V N 0.389 120.298 119.914 -0.009 0.000 2.237 76 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 76 V C 2.559 178.653 176.094 0.001 0.000 1.046 76 V CA 2.421 64.719 62.300 -0.004 0.000 1.007 76 V CB -0.676 31.145 31.823 -0.002 0.000 0.638 76 V HN 0.586 nan 8.190 nan 0.000 0.445 77 K N 1.041 121.443 120.400 0.003 0.000 2.152 77 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 77 K C 1.929 178.535 176.600 0.009 0.000 1.048 77 K CA 1.614 57.908 56.287 0.012 0.000 0.933 77 K CB -1.015 31.492 32.500 0.013 0.000 0.721 77 K HN 0.442 nan 8.250 nan 0.000 0.447 78 G N -0.166 108.632 108.800 -0.004 0.000 2.434 78 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 78 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 78 G C 0.662 175.546 174.900 -0.027 0.000 1.202 78 G CA 0.967 46.057 45.100 -0.017 0.000 0.788 78 G HN 0.301 nan 8.290 nan 0.000 0.539 79 V N -1.669 118.232 119.914 -0.022 0.000 3.067 79 V HA 0.626 4.746 4.120 -0.000 0.000 0.388 79 V C 0.515 176.602 176.094 -0.012 0.000 1.330 79 V CA 0.488 62.773 62.300 -0.026 0.000 1.501 79 V CB -0.028 31.780 31.823 -0.024 0.000 1.382 79 V HN 0.163 nan 8.190 nan 0.000 0.532 80 S N 0.088 115.788 115.700 0.000 0.000 2.551 80 S HA 0.254 4.724 4.470 -0.000 0.000 0.236 80 S C -0.142 174.491 174.600 0.054 0.000 0.915 80 S CA -0.030 58.182 58.200 0.021 0.000 1.525 80 S CB 0.388 63.598 63.200 0.017 0.000 1.256 80 S HN 0.625 nan 8.310 nan 0.000 0.641 81 E N 0.143 120.380 120.200 0.062 0.000 2.482 81 E HA 0.253 4.603 4.350 -0.000 0.000 0.251 81 E C -0.302 176.375 176.600 0.128 0.000 1.151 81 E CA 0.324 56.816 56.400 0.153 0.000 0.547 81 E CB -0.355 29.426 29.700 0.136 0.000 1.084 81 E HN 0.274 nan 8.360 nan 0.000 0.417 82 G N 1.486 110.312 108.800 0.044 0.000 4.828 82 G HA2 0.265 4.225 3.960 -0.000 0.000 0.294 82 G HA3 0.265 4.225 3.960 -0.000 0.000 0.294 82 G C 0.048 174.941 174.900 -0.012 0.000 1.288 82 G CA -0.270 44.837 45.100 0.011 0.000 0.987 82 G HN 0.176 nan 8.290 nan 0.000 0.587 83 Y N 2.036 122.337 120.300 0.002 0.000 2.911 83 Y HA 0.254 4.804 4.550 -0.000 0.000 0.219 83 Y C 2.018 177.924 175.900 0.011 0.000 0.931 83 Y CA 0.598 58.704 58.100 0.010 0.000 0.952 83 Y CB -0.931 37.537 38.460 0.013 0.000 1.077 83 Y HN 0.514 nan 8.280 nan 0.000 0.481 84 S N -0.371 115.467 115.700 0.230 0.000 3.573 84 S HA -0.282 4.188 4.470 -0.000 0.000 0.659 84 S C -0.733 173.920 174.600 0.088 0.000 2.275 84 S CA -0.119 58.147 58.200 0.109 0.000 2.423 84 S CB -1.053 62.184 63.200 0.061 0.000 0.325 84 S HN 0.705 nan 8.310 nan 0.000 1.663 85 K N -0.313 120.113 120.400 0.043 0.000 6.004 85 K HA -0.058 4.262 4.320 -0.000 0.000 0.832 85 K C 0.298 176.972 176.600 0.123 0.000 1.898 85 K CA 1.277 57.591 56.287 0.045 0.000 1.619 85 K CB -0.890 31.645 32.500 0.057 0.000 2.304 85 K HN 0.646 nan 8.250 nan 0.000 0.279 86 E N 1.913 122.212 120.200 0.166 0.000 3.523 86 E HA 0.542 4.892 4.350 -0.000 0.000 0.526 86 E C 0.322 177.073 176.600 0.251 0.000 0.298 86 E CA -0.366 56.154 56.400 0.200 0.000 3.069 86 E CB 0.244 30.064 29.700 0.201 0.000 2.322 86 E HN 0.479 nan 8.360 nan 0.000 0.415 87 L N 0.236 121.598 121.223 0.232 0.000 2.091 87 L HA -0.075 4.265 4.340 -0.000 0.000 0.652 87 L C -1.384 175.551 176.870 0.110 0.000 1.246 87 L CA -0.390 54.532 54.840 0.138 0.000 1.333 87 L CB -0.732 41.385 42.059 0.095 0.000 2.183 87 L HN 0.155 nan 8.230 nan 0.000 0.921 88 L N 1.962 123.275 121.223 0.151 0.000 2.439 88 L HA 0.241 4.581 4.340 -0.000 0.000 0.269 88 L C 1.472 178.478 176.870 0.226 0.000 1.179 88 L CA 0.193 55.126 54.840 0.155 0.000 0.828 88 L CB 0.375 42.513 42.059 0.131 0.000 1.106 88 L HN 0.395 nan 8.230 nan 0.000 0.467 89 I N -0.523 120.158 120.570 0.185 0.000 2.899 89 I HA 0.127 4.297 4.170 -0.000 0.000 0.257 89 I C 0.622 176.892 176.117 0.256 0.000 1.115 89 I CA 0.436 61.864 61.300 0.214 0.000 1.451 89 I CB -0.858 37.247 38.000 0.175 0.000 1.251 89 I HN 0.678 nan 8.210 nan 0.000 0.456 90 K N 2.270 122.753 120.400 0.139 0.000 3.257 90 K HA -0.117 4.203 4.320 -0.000 0.000 0.270 90 K C 0.261 176.848 176.600 -0.023 0.000 0.984 90 K CA 0.584 56.907 56.287 0.059 0.000 0.739 90 K CB -2.074 30.442 32.500 0.027 0.000 1.351 90 K HN 0.791 nan 8.250 nan 0.000 0.463 91 G N 0.229 108.973 108.800 -0.093 0.000 2.590 91 G HA2 0.503 4.463 3.960 -0.000 0.000 0.310 91 G HA3 0.503 4.463 3.960 -0.000 0.000 0.310 91 G C 0.873 175.606 174.900 -0.278 0.000 1.347 91 G CA -1.010 43.775 45.100 -0.525 0.000 0.963 91 G HN 0.021 nan 8.290 nan 0.000 0.494 92 I N 2.763 123.169 120.570 -0.273 0.000 3.365 92 I HA -0.221 3.949 4.170 -0.000 0.000 0.169 92 I C 2.557 178.769 176.117 0.158 0.000 0.827 92 I CA 2.389 63.673 61.300 -0.026 0.000 1.122 92 I CB -0.568 37.428 38.000 -0.007 0.000 0.863 92 I HN 0.539 nan 8.210 nan 0.000 0.331 93 G N -0.444 108.552 108.800 0.328 0.000 3.574 93 G HA2 0.202 4.162 3.960 -0.000 0.000 0.262 93 G HA3 0.202 4.162 3.960 -0.000 0.000 0.262 93 G C -0.805 174.331 174.900 0.392 0.000 1.231 93 G CA -0.074 45.200 45.100 0.289 0.000 1.608 93 G HN 0.160 nan 8.290 nan 0.000 0.628 94 Y N 0.744 121.058 120.300 0.024 0.000 2.335 94 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 94 Y C 0.747 176.653 175.900 0.010 0.000 0.977 94 Y CA -1.742 56.371 58.100 0.021 0.000 1.114 94 Y CB 1.363 39.843 38.460 0.034 0.000 1.182 94 Y HN 0.513 nan 8.280 nan 0.000 0.463 95 R N 0.982 121.534 120.500 0.085 0.000 2.835 95 R HA 0.964 5.304 4.340 -0.000 0.000 0.271 95 R C -2.050 174.239 176.300 -0.017 0.000 1.013 95 R CA -1.302 54.823 56.100 0.041 0.000 0.876 95 R CB 1.203 31.524 30.300 0.034 0.000 1.348 95 R HN 0.619 nan 8.270 nan 0.000 0.453 96 A N 0.842 123.646 122.820 -0.026 0.000 2.442 96 A HA 0.558 4.878 4.320 -0.000 0.000 0.284 96 A C -0.702 176.854 177.584 -0.048 0.000 1.058 96 A CA -0.750 51.251 52.037 -0.060 0.000 0.738 96 A CB 1.832 20.785 19.000 -0.078 0.000 1.242 96 A HN 0.806 nan 8.150 nan 0.000 0.421 97 R N 1.486 121.954 120.500 -0.054 0.000 1.961 97 R HA 0.790 5.130 4.340 -0.000 0.000 0.114 97 R C -1.017 175.261 176.300 -0.035 0.000 1.571 97 R CA -0.301 55.776 56.100 -0.037 0.000 1.654 97 R CB 0.244 30.525 30.300 -0.032 0.000 1.262 97 R HN 0.650 nan 8.270 nan 0.000 0.547 98 L N 0.657 121.864 121.223 -0.028 0.000 2.431 98 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 98 L C -0.763 176.096 176.870 -0.019 0.000 0.978 98 L CA -0.211 54.619 54.840 -0.017 0.000 0.822 98 L CB 2.288 44.344 42.059 -0.004 0.000 1.310 98 L HN 0.482 nan 8.230 nan 0.000 0.409 99 V N 2.742 122.648 119.914 -0.013 0.000 5.036 99 V HA 0.624 4.744 4.120 -0.000 0.000 0.136 99 V C 0.662 176.757 176.094 0.002 0.000 1.061 99 V CA 0.592 62.885 62.300 -0.012 0.000 1.300 99 V CB 0.274 32.081 31.823 -0.026 0.000 1.903 99 V HN 0.766 nan 8.190 nan 0.000 0.543 100 G N -0.416 108.391 108.800 0.011 0.000 2.449 100 G HA2 0.222 4.182 3.960 -0.000 0.000 0.192 100 G HA3 0.222 4.182 3.960 -0.000 0.000 0.192 100 G C 0.990 175.913 174.900 0.039 0.000 1.776 100 G CA 0.961 46.073 45.100 0.020 0.000 0.699 100 G HN 0.290 nan 8.290 nan 0.000 0.745 101 R N -0.182 120.351 120.500 0.055 0.000 2.507 101 R HA 0.566 4.906 4.340 -0.000 0.000 0.230 101 R C 1.319 177.719 176.300 0.166 0.000 0.897 101 R CA 1.116 57.266 56.100 0.083 0.000 1.006 101 R CB -0.206 30.121 30.300 0.045 0.000 1.341 101 R HN 0.507 nan 8.270 nan 0.000 0.604 102 A N 1.160 124.059 122.820 0.131 0.000 2.911 102 A HA 0.607 4.927 4.320 -0.000 0.000 0.202 102 A C -0.328 177.303 177.584 0.078 0.000 2.026 102 A CA 0.323 52.458 52.037 0.164 0.000 0.923 102 A CB -0.116 18.921 19.000 0.062 0.000 1.859 102 A HN 0.383 nan 8.150 nan 0.000 0.782 103 L N -3.103 118.071 121.223 -0.082 0.000 2.614 103 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 103 L C -0.950 175.807 176.870 -0.189 0.000 0.940 103 L CA -0.543 54.157 54.840 -0.234 0.000 0.903 103 L CB 1.558 43.257 42.059 -0.599 0.000 1.306 103 L HN 0.755 nan 8.230 nan 0.000 0.410 104 E N 5.709 125.816 120.200 -0.156 0.000 2.175 104 E HA 0.571 4.921 4.350 -0.000 0.000 0.278 104 E C -1.257 175.248 176.600 -0.158 0.000 0.969 104 E CA -0.922 55.386 56.400 -0.154 0.000 0.796 104 E CB 1.585 31.207 29.700 -0.129 0.000 1.104 104 E HN 0.752 nan 8.360 nan 0.000 0.395 105 L N 2.565 123.680 121.223 -0.180 0.000 2.489 105 L HA 0.275 4.615 4.340 -0.000 0.000 0.257 105 L C -0.105 176.642 176.870 -0.204 0.000 1.215 105 L CA -0.904 53.836 54.840 -0.166 0.000 0.915 105 L CB -0.547 41.422 42.059 -0.150 0.000 1.146 105 L HN 0.499 nan 8.230 nan 0.000 0.494 106 T N -0.500 113.938 114.554 -0.193 0.000 2.792 106 T HA 0.286 4.636 4.350 -0.000 0.000 0.286 106 T C 0.895 175.426 174.700 -0.281 0.000 0.970 106 T CA 0.313 62.286 62.100 -0.211 0.000 1.187 106 T CB 0.733 69.508 68.868 -0.155 0.000 0.915 106 T HN 0.814 nan 8.240 nan 0.000 0.529 107 V N 0.460 120.199 119.914 -0.292 0.000 2.838 107 V HA 0.751 4.871 4.120 -0.000 0.000 0.363 107 V C 1.230 177.008 176.094 -0.527 0.000 1.324 107 V CA -0.041 61.897 62.300 -0.604 0.000 1.220 107 V CB -0.497 31.152 31.823 -0.290 0.000 1.328 107 V HN 1.387 nan 8.190 nan 0.000 0.595 108 G N 0.162 108.785 108.800 -0.294 0.000 2.254 108 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.225 108 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.225 108 G C -0.112 174.813 174.900 0.042 0.000 1.003 108 G CA -0.011 45.039 45.100 -0.082 0.000 0.622 108 G HN 0.480 nan 8.290 nan 0.000 0.507 109 F N 2.076 121.958 119.950 -0.113 0.000 2.640 109 F HA 0.340 4.867 4.527 -0.000 0.000 0.329 109 F C 2.126 177.915 175.800 -0.018 0.000 1.224 109 F CA 0.845 58.814 58.000 -0.051 0.000 1.373 109 F CB 0.478 39.447 39.000 -0.052 0.000 1.129 109 F HN 0.245 nan 8.300 nan 0.000 0.610 110 S N -1.020 114.806 115.700 0.211 0.000 2.650 110 S HA 0.098 4.568 4.470 -0.000 0.000 0.219 110 S C -0.224 174.509 174.600 0.221 0.000 0.960 110 S CA 0.391 58.679 58.200 0.147 0.000 0.925 110 S CB -0.855 62.402 63.200 0.096 0.000 0.775 110 S HN 0.755 nan 8.310 nan 0.000 0.525 111 H N 0.823 119.949 119.070 0.093 0.000 3.151 111 H HA 0.393 4.949 4.556 -0.000 0.000 0.333 111 H C -2.957 172.355 175.328 -0.027 0.000 1.093 111 H CA -1.049 55.015 56.048 0.027 0.000 1.342 111 H CB 1.275 31.048 29.762 0.018 0.000 1.983 111 H HN -0.034 nan 8.280 nan 0.000 0.503 112 P HA 0.076 nan 4.420 nan 0.000 0.271 112 P C -0.787 176.254 177.300 -0.432 0.000 1.228 112 P CA -0.232 62.624 63.100 -0.407 0.000 0.797 112 P CB 0.887 32.360 31.700 -0.378 0.000 0.914 113 V N 0.685 120.381 119.914 -0.363 0.000 2.525 113 V HA 0.186 4.306 4.120 -0.000 0.000 0.299 113 V C -0.016 175.937 176.094 -0.235 0.000 1.034 113 V CA -0.666 61.438 62.300 -0.328 0.000 0.863 113 V CB 2.171 33.732 31.823 -0.437 0.000 0.999 113 V HN 0.249 nan 8.190 nan 0.000 0.423 114 V N 5.702 125.510 119.914 -0.176 0.000 2.334 114 V HA 0.381 4.501 4.120 -0.000 0.000 0.281 114 V C -0.051 175.986 176.094 -0.095 0.000 1.016 114 V CA -0.621 61.603 62.300 -0.126 0.000 0.832 114 V CB 1.693 33.461 31.823 -0.092 0.000 0.999 114 V HN 0.606 nan 8.190 nan 0.000 0.439 115 V N 4.839 124.697 119.914 -0.095 0.000 2.385 115 V HA 0.249 4.369 4.120 -0.000 0.000 0.269 115 V C 0.629 176.733 176.094 0.016 0.000 1.043 115 V CA -0.489 61.780 62.300 -0.052 0.000 0.906 115 V CB 1.329 33.110 31.823 -0.070 0.000 0.995 115 V HN 0.926 nan 8.190 nan 0.000 0.467 116 E N 8.849 129.067 120.200 0.030 0.000 2.414 116 E HA 0.092 4.442 4.350 -0.000 0.000 0.263 116 E C -2.429 174.243 176.600 0.119 0.000 1.000 116 E CA -1.105 55.332 56.400 0.061 0.000 0.914 116 E CB 1.361 31.079 29.700 0.031 0.000 0.948 116 E HN 0.436 nan 8.360 nan 0.000 0.444 117 P HA 0.368 nan 4.420 nan 0.000 0.296 117 P C -2.575 174.726 177.300 0.002 0.000 1.306 117 P CA -1.501 61.679 63.100 0.134 0.000 0.818 117 P CB 1.445 33.215 31.700 0.117 0.000 0.969 118 P HA 0.283 nan 4.420 nan 0.000 0.317 118 P C -0.337 176.913 177.300 -0.084 0.000 1.307 118 P CA -0.338 62.738 63.100 -0.041 0.000 0.749 118 P CB 0.643 32.332 31.700 -0.018 0.000 1.377 119 E N -1.298 118.863 120.200 -0.065 0.000 2.383 119 E HA 0.354 4.704 4.350 -0.000 0.000 0.264 119 E C 1.219 177.764 176.600 -0.090 0.000 1.050 119 E CA 0.873 57.229 56.400 -0.073 0.000 0.896 119 E CB -0.575 29.094 29.700 -0.051 0.000 0.982 119 E HN 0.758 nan 8.360 nan 0.000 0.424 120 G N 4.059 112.800 108.800 -0.099 0.000 2.322 120 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 120 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 120 G C 0.445 175.259 174.900 -0.142 0.000 0.992 120 G CA 0.589 45.626 45.100 -0.106 0.000 0.624 120 G HN 0.477 nan 8.290 nan 0.000 0.543 121 I N 1.793 122.254 120.570 -0.181 0.000 3.004 121 I HA 0.486 4.656 4.170 -0.000 0.000 0.287 121 I C 1.118 177.004 176.117 -0.384 0.000 1.144 121 I CA 0.713 61.861 61.300 -0.253 0.000 1.353 121 I CB 0.502 38.335 38.000 -0.279 0.000 1.417 121 I HN 0.450 nan 8.210 nan 0.000 0.602 122 T N 1.269 115.585 114.554 -0.397 0.000 2.909 122 T HA 0.742 5.092 4.350 -0.000 0.000 0.299 122 T C -0.845 173.733 174.700 -0.203 0.000 1.073 122 T CA -0.693 61.197 62.100 -0.350 0.000 0.999 122 T CB 1.789 70.563 68.868 -0.155 0.000 1.098 122 T HN 0.299 nan 8.240 nan 0.000 0.477 123 F N 0.041 119.988 119.950 -0.004 0.000 2.620 123 F HA 0.675 5.202 4.527 0.000 0.000 0.320 123 F C -0.571 175.236 175.800 0.013 0.000 1.069 123 F CA -1.309 56.695 58.000 0.007 0.000 0.953 123 F CB 2.562 41.563 39.000 0.002 0.000 1.322 123 F HN 0.538 nan 8.300 nan 0.000 0.479 124 E N 1.230 121.564 120.200 0.223 0.000 2.361 124 E HA 0.341 4.691 4.350 -0.000 0.000 0.270 124 E C -1.253 175.396 176.600 0.080 0.000 0.911 124 E CA -0.400 56.076 56.400 0.127 0.000 0.818 124 E CB 2.299 32.066 29.700 0.111 0.000 1.332 124 E HN 0.271 nan 8.360 nan 0.000 0.402 125 V N 4.178 124.131 119.914 0.064 0.000 2.834 125 V HA 0.406 4.526 4.120 -0.000 0.000 0.301 125 V C -1.315 174.797 176.094 0.031 0.000 1.066 125 V CA -0.827 61.495 62.300 0.036 0.000 1.052 125 V CB 1.312 33.154 31.823 0.030 0.000 1.021 125 V HN 0.833 nan 8.190 nan 0.000 0.480 126 P HA 0.254 nan 4.420 nan 0.000 0.214 126 P C -0.207 177.098 177.300 0.009 0.000 1.077 126 P CA -0.216 62.890 63.100 0.010 0.000 0.996 126 P CB 0.338 32.043 31.700 0.008 0.000 0.877 127 E N 1.001 121.209 120.200 0.015 0.000 5.554 127 E HA -0.133 4.217 4.350 -0.000 0.000 0.416 127 E C -1.624 174.985 176.600 0.016 0.000 0.455 127 E CA 0.163 56.574 56.400 0.017 0.000 1.025 127 E CB 0.075 29.789 29.700 0.023 0.000 0.733 127 E HN 0.306 nan 8.360 nan 0.000 0.361 128 P HA -0.158 nan 4.420 nan 0.000 0.228 128 P C 0.755 178.075 177.300 0.034 0.000 1.151 128 P CA 1.779 64.893 63.100 0.023 0.000 0.770 128 P CB 0.317 32.031 31.700 0.023 0.000 0.786 129 T N -4.342 110.233 114.554 0.035 0.000 2.639 129 T HA 0.143 4.492 4.350 -0.000 0.000 0.156 129 T C 0.795 175.523 174.700 0.047 0.000 0.817 129 T CA -0.578 61.551 62.100 0.048 0.000 0.914 129 T CB -0.145 68.751 68.868 0.047 0.000 2.461 129 T HN -0.156 nan 8.240 nan 0.000 0.367 130 R N 1.211 121.740 120.500 0.049 0.000 2.442 130 R HA 0.101 4.441 4.340 -0.000 0.000 0.274 130 R C -1.317 175.011 176.300 0.046 0.000 0.944 130 R CA 0.666 56.797 56.100 0.053 0.000 1.097 130 R CB -0.499 29.830 30.300 0.048 0.000 0.847 130 R HN 0.505 nan 8.270 nan 0.000 0.430 131 V N 4.845 124.793 119.914 0.056 0.000 3.012 131 V HA 0.630 4.750 4.120 -0.000 0.000 0.307 131 V C -0.390 175.749 176.094 0.074 0.000 1.166 131 V CA -0.819 61.506 62.300 0.042 0.000 0.974 131 V CB 2.102 33.931 31.823 0.010 0.000 1.040 131 V HN 1.044 nan 8.190 nan 0.000 0.428 132 R N 1.816 122.365 120.500 0.081 0.000 2.752 132 R HA 0.870 5.210 4.340 -0.000 0.000 0.277 132 R C -2.686 173.704 176.300 0.151 0.000 1.024 132 R CA -0.614 55.561 56.100 0.124 0.000 0.866 132 R CB 1.988 32.364 30.300 0.126 0.000 1.278 132 R HN 0.456 nan 8.270 nan 0.000 0.473 133 V N 0.859 120.876 119.914 0.172 0.000 2.817 133 V HA 0.414 4.534 4.120 -0.000 0.000 0.303 133 V C -0.612 175.564 176.094 0.137 0.000 1.151 133 V CA -0.628 61.797 62.300 0.208 0.000 0.929 133 V CB 2.359 34.361 31.823 0.299 0.000 1.030 133 V HN 0.927 nan 8.190 nan 0.000 0.427 134 S N 1.499 117.255 115.700 0.093 0.000 2.748 134 S HA 1.018 5.488 4.470 -0.000 0.000 0.299 134 S C 0.143 174.707 174.600 -0.060 0.000 1.119 134 S CA -0.087 58.120 58.200 0.012 0.000 0.997 134 S CB 1.961 65.129 63.200 -0.054 0.000 1.223 134 S HN 1.501 nan 8.310 nan 0.000 0.541 135 G N -0.299 108.428 108.800 -0.121 0.000 2.340 135 G HA2 0.382 4.342 3.960 -0.000 0.000 0.298 135 G HA3 0.382 4.342 3.960 -0.000 0.000 0.298 135 G C -1.731 173.096 174.900 -0.121 0.000 1.498 135 G CA -0.958 44.067 45.100 -0.126 0.000 0.847 135 G HN 0.438 nan 8.290 nan 0.000 0.594 136 I N 2.524 123.028 120.570 -0.111 0.000 2.280 136 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 136 I C 0.438 176.518 176.117 -0.062 0.000 1.121 136 I CA 0.282 61.529 61.300 -0.089 0.000 1.798 136 I CB -0.438 37.513 38.000 -0.083 0.000 1.489 136 I HN 0.540 nan 8.210 nan 0.000 0.805 137 D N 1.216 121.585 120.400 -0.052 0.000 3.250 137 D HA 0.088 4.728 4.640 -0.000 0.000 0.360 137 D C 0.022 176.307 176.300 -0.025 0.000 1.486 137 D CA -0.305 53.673 54.000 -0.035 0.000 0.835 137 D CB 1.113 41.893 40.800 -0.034 0.000 1.444 137 D HN -0.011 nan 8.370 nan 0.000 0.513 138 K N -0.251 120.138 120.400 -0.018 0.000 2.864 138 K HA 0.118 4.438 4.320 -0.000 0.000 0.192 138 K C 1.310 177.904 176.600 -0.011 0.000 1.576 138 K CA 0.907 57.186 56.287 -0.013 0.000 1.283 138 K CB -0.225 32.268 32.500 -0.012 0.000 1.778 138 K HN 0.123 nan 8.250 nan 0.000 0.611 139 Q N 1.721 121.514 119.800 -0.011 0.000 1.946 139 Q HA 0.069 4.409 4.340 -0.000 0.000 0.199 139 Q C 1.376 177.374 176.000 -0.004 0.000 0.979 139 Q CA 2.276 58.075 55.803 -0.007 0.000 0.834 139 Q CB -0.142 28.591 28.738 -0.008 0.000 0.899 139 Q HN 0.255 nan 8.270 nan 0.000 0.431 140 K N -0.232 120.163 120.400 -0.008 0.000 2.059 140 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 140 K C 2.077 178.677 176.600 0.000 0.000 1.050 140 K CA 1.787 58.070 56.287 -0.007 0.000 0.927 140 K CB -0.558 31.930 32.500 -0.020 0.000 0.714 140 K HN 0.109 nan 8.250 nan 0.000 0.447 141 V N 1.024 120.935 119.914 -0.005 0.000 2.222 141 V HA -0.211 3.909 4.120 -0.000 0.000 0.240 141 V C 2.459 178.567 176.094 0.023 0.000 1.040 141 V CA 2.245 64.549 62.300 0.007 0.000 0.988 141 V CB -1.429 30.392 31.823 -0.004 0.000 0.633 141 V HN 0.539 nan 8.190 nan 0.000 0.452 142 G N -1.166 107.639 108.800 0.008 0.000 2.626 142 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.224 142 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.224 142 G C 1.562 176.480 174.900 0.029 0.000 1.095 142 G CA 1.238 46.340 45.100 0.002 0.000 0.738 142 G HN 0.465 nan 8.290 nan 0.000 0.600 143 Q N -0.084 119.735 119.800 0.032 0.000 1.984 143 Q HA -0.008 4.332 4.340 -0.000 0.000 0.196 143 Q C 3.081 179.118 176.000 0.062 0.000 0.975 143 Q CA 1.235 57.063 55.803 0.043 0.000 0.827 143 Q CB -0.704 28.051 28.738 0.028 0.000 0.894 143 Q HN 0.341 nan 8.270 nan 0.000 0.438 144 V N 1.730 121.681 119.914 0.061 0.000 2.370 144 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 144 V C 2.466 178.626 176.094 0.109 0.000 1.068 144 V CA 1.901 64.250 62.300 0.082 0.000 1.061 144 V CB -1.327 30.552 31.823 0.093 0.000 0.656 144 V HN 0.378 nan 8.190 nan 0.000 0.455 145 A N 0.340 123.235 122.820 0.124 0.000 1.841 145 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 145 A C 2.473 180.168 177.584 0.186 0.000 1.199 145 A CA 2.517 54.655 52.037 0.169 0.000 0.621 145 A CB -1.132 17.978 19.000 0.182 0.000 0.835 145 A HN 0.639 nan 8.150 nan 0.000 0.445 146 A N -0.221 122.724 122.820 0.208 0.000 2.024 146 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 146 A C 1.866 179.503 177.584 0.088 0.000 1.164 146 A CA 1.757 53.913 52.037 0.198 0.000 0.643 146 A CB -0.979 18.139 19.000 0.196 0.000 0.806 146 A HN 0.758 nan 8.150 nan 0.000 0.451 147 N N -0.358 118.387 118.700 0.074 0.000 2.244 147 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 147 N C 1.264 176.786 175.510 0.020 0.000 1.016 147 N CA 1.178 54.253 53.050 0.042 0.000 0.866 147 N CB -0.112 38.402 38.487 0.044 0.000 0.980 147 N HN 0.384 nan 8.380 nan 0.000 0.430 148 I N 0.701 121.286 120.570 0.025 0.000 2.716 148 I HA -0.077 4.093 4.170 -0.000 0.000 0.259 148 I C 2.285 178.378 176.117 -0.041 0.000 1.172 148 I CA 0.740 62.031 61.300 -0.015 0.000 1.478 148 I CB -0.888 37.102 38.000 -0.016 0.000 1.104 148 I HN 0.141 nan 8.210 nan 0.000 0.439 149 R N 1.931 122.409 120.500 -0.037 0.000 2.115 149 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 149 R C 2.125 178.367 176.300 -0.096 0.000 1.100 149 R CA 1.196 57.227 56.100 -0.115 0.000 0.980 149 R CB -0.066 30.104 30.300 -0.217 0.000 0.875 149 R HN 0.213 nan 8.270 nan 0.000 0.445 150 A N 1.290 124.083 122.820 -0.045 0.000 2.272 150 A HA -0.041 4.279 4.320 -0.000 0.000 0.213 150 A C 1.037 178.614 177.584 -0.012 0.000 1.183 150 A CA 0.558 52.580 52.037 -0.026 0.000 0.719 150 A CB -0.344 18.655 19.000 -0.001 0.000 0.771 150 A HN 0.258 nan 8.150 nan 0.000 0.484 151 I N 1.545 122.101 120.570 -0.023 0.000 2.546 151 I HA 0.014 4.184 4.170 -0.000 0.000 0.275 151 I C 0.989 177.153 176.117 0.078 0.000 1.032 151 I CA 0.269 61.573 61.300 0.008 0.000 2.040 151 I CB -2.580 35.380 38.000 -0.067 0.000 1.464 151 I HN 0.670 nan 8.210 nan 0.000 0.865 152 R N 2.566 123.105 120.500 0.064 0.000 3.433 152 R HA -0.335 4.005 4.340 -0.000 0.000 0.630 152 R C 0.357 176.648 176.300 -0.016 0.000 0.241 152 R CA 1.208 57.328 56.100 0.033 0.000 1.937 152 R CB -0.410 29.937 30.300 0.077 0.000 0.874 152 R HN 0.270 nan 8.270 nan 0.000 0.620 153 K N -4.718 115.651 120.400 -0.051 0.000 3.218 153 K HA -0.094 4.226 4.320 -0.000 0.000 0.337 153 K C -2.247 174.227 176.600 -0.210 0.000 0.705 153 K CA 1.475 57.715 56.287 -0.077 0.000 1.482 153 K CB -2.766 29.744 32.500 0.016 0.000 1.173 153 K HN 0.670 nan 8.250 nan 0.000 0.488 154 P HA 0.218 nan 4.420 nan 0.000 0.264 154 P C 0.133 177.329 177.300 -0.172 0.000 1.537 154 P CA 1.021 63.901 63.100 -0.367 0.000 1.189 154 P CB 0.666 32.164 31.700 -0.337 0.000 1.687 155 S N 1.965 117.593 115.700 -0.120 0.000 2.365 155 S HA 0.057 4.527 4.470 -0.000 0.000 0.126 155 S C 0.265 174.778 174.600 -0.145 0.000 0.626 155 S CA 0.360 58.497 58.200 -0.106 0.000 1.493 155 S CB -1.255 61.857 63.200 -0.146 0.000 0.946 155 S HN 0.344 nan 8.310 nan 0.000 0.277 156 A N 2.049 124.771 122.820 -0.163 0.000 2.610 156 A HA 0.095 4.415 4.320 -0.000 0.000 0.250 156 A C 0.684 178.141 177.584 -0.212 0.000 0.978 156 A CA 1.008 52.904 52.037 -0.234 0.000 0.827 156 A CB -0.627 18.300 19.000 -0.123 0.000 0.867 156 A HN 0.694 nan 8.150 nan 0.000 0.495 157 Y N 1.159 121.266 120.300 -0.322 0.000 2.283 157 Y HA -0.173 4.377 4.550 -0.000 0.000 0.285 157 Y C 1.279 177.068 175.900 -0.185 0.000 1.176 157 Y CA 2.277 60.226 58.100 -0.252 0.000 1.229 157 Y CB -0.564 37.742 38.460 -0.255 0.000 0.975 157 Y HN 0.931 nan 8.280 nan 0.000 0.537 158 H N -2.387 116.779 119.070 0.161 0.000 2.917 158 H HA 0.504 5.060 4.556 -0.000 0.000 0.279 158 H C -0.008 175.350 175.328 0.049 0.000 1.211 158 H CA -1.284 54.815 56.048 0.085 0.000 1.534 158 H CB -0.161 29.639 29.762 0.063 0.000 1.581 158 H HN 0.121 nan 8.280 nan 0.000 0.510 159 E N 1.683 121.988 120.200 0.174 0.000 3.509 159 E HA -0.307 4.043 4.350 -0.000 0.000 0.270 159 E C -0.742 175.974 176.600 0.193 0.000 1.485 159 E CA 1.152 57.648 56.400 0.160 0.000 2.150 159 E CB -0.291 29.445 29.700 0.060 0.000 2.030 159 E HN 0.815 nan 8.360 nan 0.000 0.478 160 K N -0.216 120.229 120.400 0.075 0.000 5.934 160 K HA -0.191 4.129 4.320 -0.000 0.000 0.500 160 K C -0.155 176.450 176.600 0.010 0.000 1.231 160 K CA 0.843 57.045 56.287 -0.142 0.000 1.388 160 K CB -1.372 30.969 32.500 -0.265 0.000 1.841 160 K HN 0.652 nan 8.250 nan 0.000 0.357 161 G N 1.103 109.906 108.800 0.005 0.000 2.694 161 G HA2 0.703 4.663 3.960 -0.000 0.000 0.246 161 G HA3 0.703 4.663 3.960 -0.000 0.000 0.246 161 G C -0.925 173.770 174.900 -0.342 0.000 1.205 161 G CA -0.754 44.110 45.100 -0.393 0.000 0.891 161 G HN 0.289 nan 8.290 nan 0.000 0.515 162 I N 1.396 121.557 120.570 -0.682 0.000 2.825 162 I HA 0.211 4.381 4.170 -0.000 0.000 0.312 162 I C -0.789 175.068 176.117 -0.433 0.000 1.558 162 I CA -0.474 60.627 61.300 -0.331 0.000 0.779 162 I CB 0.402 38.276 38.000 -0.209 0.000 2.082 162 I HN 0.318 nan 8.210 nan 0.000 0.587 163 Y N 0.531 120.741 120.300 -0.149 0.000 2.219 163 Y HA 0.343 4.893 4.550 -0.000 0.000 0.375 163 Y C 0.591 176.347 175.900 -0.241 0.000 1.333 163 Y CA 0.111 58.079 58.100 -0.221 0.000 1.799 163 Y CB -0.026 38.386 38.460 -0.079 0.000 1.611 163 Y HN 0.040 nan 8.280 nan 0.000 0.635 164 Y N -1.460 118.968 120.300 0.213 0.000 2.862 164 Y HA 0.552 5.102 4.550 -0.000 0.000 0.347 164 Y C 1.599 177.559 175.900 0.099 0.000 1.234 164 Y CA -0.803 57.370 58.100 0.122 0.000 1.204 164 Y CB -0.347 38.166 38.460 0.088 0.000 1.464 164 Y HN 0.540 nan 8.280 nan 0.000 0.710 165 A N 0.448 123.436 122.820 0.280 0.000 1.834 165 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 165 A C 1.951 179.602 177.584 0.111 0.000 1.203 165 A CA 2.238 54.362 52.037 0.145 0.000 0.621 165 A CB -1.547 17.509 19.000 0.093 0.000 0.841 165 A HN 0.827 nan 8.150 nan 0.000 0.446 166 G N -0.329 108.540 108.800 0.115 0.000 2.948 166 G HA2 0.275 4.235 3.960 -0.000 0.000 0.174 166 G HA3 0.275 4.235 3.960 -0.000 0.000 0.174 166 G C 0.001 174.946 174.900 0.074 0.000 1.839 166 G CA 0.378 45.524 45.100 0.078 0.000 0.908 166 G HN 1.143 nan 8.290 nan 0.000 0.419 167 E N 0.411 120.664 120.200 0.088 0.000 1.261 167 E HA -0.194 4.156 4.350 -0.000 0.000 0.369 167 E C -1.904 174.701 176.600 0.009 0.000 0.935 167 E CA 0.509 56.958 56.400 0.082 0.000 1.379 167 E CB -0.514 29.280 29.700 0.156 0.000 0.294 167 E HN 0.364 nan 8.360 nan 0.000 0.367 168 P HA 0.071 nan 4.420 nan 0.000 0.210 168 P C 0.589 177.864 177.300 -0.042 0.000 1.130 168 P CA 0.714 63.779 63.100 -0.057 0.000 0.905 168 P CB 0.377 32.061 31.700 -0.027 0.000 0.774 169 V N 0.754 120.677 119.914 0.017 0.000 3.584 169 V HA -0.182 3.938 4.120 -0.000 0.000 0.512 169 V C 0.272 176.390 176.094 0.040 0.000 0.682 169 V CA 0.520 62.848 62.300 0.047 0.000 2.064 169 V CB -0.151 31.730 31.823 0.096 0.000 2.486 169 V HN 0.288 nan 8.190 nan 0.000 0.511 170 R N 3.460 123.992 120.500 0.053 0.000 2.942 170 R HA 0.628 4.968 4.340 -0.000 0.000 0.212 170 R C 0.182 176.534 176.300 0.087 0.000 1.562 170 R CA -0.312 55.819 56.100 0.052 0.000 0.941 170 R CB -0.030 30.291 30.300 0.034 0.000 2.365 170 R HN 0.707 nan 8.270 nan 0.000 0.524 171 L N 0.000 121.260 121.223 0.061 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.865 54.840 0.042 0.000 0.813 171 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502