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 1w7t_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH 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 0.000 174.575 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 2 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 3 K N 0.559 120.936 120.400 -0.039 0.000 2.097 3 K HA 0.008 4.329 4.320 0.000 0.000 0.206 3 K C 2.119 178.708 176.600 -0.019 0.000 1.049 3 K CA 1.593 57.861 56.287 -0.032 0.000 0.933 3 K CB -0.753 31.725 32.500 -0.038 0.000 0.717 3 K HN 0.738 nan 8.250 nan 0.000 0.442 4 G N 1.148 109.945 108.800 -0.005 0.000 2.443 4 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 4 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 4 G C 1.264 176.265 174.900 0.168 0.000 1.131 4 G CA 0.444 45.582 45.100 0.062 0.000 0.775 4 G HN 0.354 nan 8.290 nan 0.000 0.547 5 E N 1.130 121.379 120.200 0.081 0.000 2.097 5 E HA -0.247 4.103 4.350 0.000 0.000 0.196 5 E C 2.373 179.069 176.600 0.161 0.000 1.000 5 E CA 1.650 58.109 56.400 0.099 0.000 0.804 5 E CB -0.062 29.637 29.700 -0.002 0.000 0.740 5 E HN 0.706 nan 8.360 nan 0.000 0.454 6 E N 0.372 120.615 120.200 0.072 0.000 2.265 6 E HA -0.167 4.183 4.350 0.000 0.000 0.196 6 E C 1.965 178.567 176.600 0.003 0.000 0.996 6 E CA 0.910 57.328 56.400 0.031 0.000 0.832 6 E CB -0.423 29.268 29.700 -0.015 0.000 0.756 6 E HN 0.351 nan 8.360 nan 0.000 0.491 7 L N -0.554 120.653 121.223 -0.027 0.000 2.551 7 L HA 0.059 4.399 4.340 0.000 0.000 0.228 7 L C 0.864 177.548 176.870 -0.311 0.000 1.153 7 L CA 0.517 55.194 54.840 -0.272 0.000 0.851 7 L CB -0.136 41.571 42.059 -0.587 0.000 0.959 7 L HN 0.115 nan 8.230 nan 0.000 0.451 8 F N -1.589 118.389 119.950 0.046 0.000 2.683 8 F HA 0.057 4.584 4.527 0.000 0.000 0.306 8 F C 2.207 178.061 175.800 0.091 0.000 1.102 8 F CA 0.101 58.162 58.000 0.101 0.000 1.244 8 F CB -0.102 38.927 39.000 0.048 0.000 1.029 8 F HN -0.010 nan 8.300 nan 0.000 0.545 9 T N -2.523 112.131 114.554 0.167 0.000 2.962 9 T HA 0.160 4.510 4.350 0.000 0.000 0.270 9 T C 1.243 176.010 174.700 0.110 0.000 1.088 9 T CA 0.931 63.098 62.100 0.111 0.000 1.127 9 T CB -0.259 68.646 68.868 0.062 0.000 0.883 9 T HN 0.203 nan 8.240 nan 0.000 0.493 10 G N 0.370 109.241 108.800 0.119 0.000 3.075 10 G HA2 0.567 4.527 3.960 0.000 0.000 0.253 10 G HA3 0.567 4.527 3.960 0.000 0.000 0.253 10 G C -1.071 173.927 174.900 0.162 0.000 1.353 10 G CA -0.786 44.388 45.100 0.123 0.000 1.051 10 G HN 0.222 nan 8.290 nan 0.000 0.553 11 V N 0.140 120.131 119.914 0.128 0.000 2.555 11 V HA 0.365 4.485 4.120 0.000 0.000 0.286 11 V C -0.106 176.052 176.094 0.107 0.000 1.044 11 V CA -0.225 62.143 62.300 0.114 0.000 1.026 11 V CB 1.033 32.893 31.823 0.061 0.000 0.981 11 V HN 0.363 nan 8.190 nan 0.000 0.480 12 V N 7.682 127.680 119.914 0.139 0.000 2.444 12 V HA 0.390 4.510 4.120 0.000 0.000 0.294 12 V C -2.299 173.833 176.094 0.064 0.000 1.022 12 V CA -1.903 60.496 62.300 0.164 0.000 0.850 12 V CB 2.009 34.042 31.823 0.350 0.000 0.992 12 V HN 0.737 nan 8.190 nan 0.000 0.426 13 P HA 0.404 nan 4.420 nan 0.000 0.272 13 P C -0.777 176.504 177.300 -0.032 0.000 1.223 13 P CA 0.019 63.104 63.100 -0.025 0.000 0.784 13 P CB 0.868 32.559 31.700 -0.014 0.000 0.923 14 I N 1.757 122.279 120.570 -0.080 0.000 2.608 14 I HA 0.418 4.588 4.170 0.000 0.000 0.295 14 I C -0.330 175.743 176.117 -0.074 0.000 1.049 14 I CA -0.874 60.385 61.300 -0.069 0.000 1.063 14 I CB 1.956 39.887 38.000 -0.115 0.000 1.248 14 I HN 0.061 nan 8.210 nan 0.000 0.424 15 L N 5.799 126.997 121.223 -0.042 0.000 2.386 15 L HA 0.671 5.011 4.340 0.000 0.000 0.271 15 L C -1.113 175.764 176.870 0.012 0.000 0.993 15 L CA -0.844 53.976 54.840 -0.034 0.000 0.819 15 L CB 2.464 44.509 42.059 -0.023 0.000 1.294 15 L HN 0.274 nan 8.230 nan 0.000 0.414 16 V N 2.614 122.547 119.914 0.032 0.000 2.656 16 V HA 0.540 4.661 4.120 0.000 0.000 0.307 16 V C -0.688 175.480 176.094 0.123 0.000 1.051 16 V CA -0.759 61.616 62.300 0.126 0.000 0.893 16 V CB 2.336 34.316 31.823 0.262 0.000 0.999 16 V HN 0.636 nan 8.190 nan 0.000 0.426 17 E N 4.506 124.788 120.200 0.138 0.000 2.275 17 E HA 0.521 4.871 4.350 0.000 0.000 0.270 17 E C -1.667 175.023 176.600 0.150 0.000 0.882 17 E CA -0.656 55.819 56.400 0.125 0.000 0.758 17 E CB 3.076 32.820 29.700 0.074 0.000 1.195 17 E HN 0.417 nan 8.360 nan 0.000 0.419 18 L N 2.626 123.950 121.223 0.169 0.000 2.410 18 L HA 0.543 4.883 4.340 0.000 0.000 0.270 18 L C -1.337 175.542 176.870 0.015 0.000 0.983 18 L CA -0.377 54.546 54.840 0.138 0.000 0.822 18 L CB 1.790 44.033 42.059 0.307 0.000 1.285 18 L HN 0.385 nan 8.230 nan 0.000 0.409 19 D N 3.631 123.981 120.400 -0.082 0.000 2.308 19 D HA 0.706 5.346 4.640 0.000 0.000 0.242 19 D C -0.086 175.989 176.300 -0.375 0.000 1.059 19 D CA 0.037 53.915 54.000 -0.202 0.000 0.830 19 D CB 2.451 43.177 40.800 -0.123 0.000 1.161 19 D HN 0.817 nan 8.370 nan 0.000 0.494 20 G N 0.612 108.952 108.800 -0.766 0.000 2.574 20 G HA2 0.482 4.443 3.960 0.000 0.000 0.299 20 G HA3 0.482 4.443 3.960 0.000 0.000 0.299 20 G C -1.471 172.952 174.900 -0.794 0.000 1.298 20 G CA -0.470 44.004 45.100 -1.044 0.000 0.952 20 G HN 0.297 nan 8.290 nan 0.000 0.477 21 D N 0.373 120.557 120.400 -0.360 0.000 2.616 21 D HA 0.380 5.021 4.640 0.000 0.000 0.238 21 D C -1.311 175.030 176.300 0.068 0.000 1.354 21 D CA -0.242 53.712 54.000 -0.076 0.000 0.970 21 D CB 1.909 42.671 40.800 -0.063 0.000 1.369 21 D HN 0.190 nan 8.370 nan 0.000 0.585 22 V N 5.227 125.265 119.914 0.206 0.000 2.407 22 V HA 0.404 4.524 4.120 0.000 0.000 0.291 22 V C 0.929 177.169 176.094 0.244 0.000 1.018 22 V CA -0.786 61.619 62.300 0.175 0.000 0.842 22 V CB 1.183 33.016 31.823 0.017 0.000 0.996 22 V HN 0.795 nan 8.190 nan 0.000 0.426 23 N N 3.979 122.833 118.700 0.256 0.000 2.708 23 N HA -0.265 4.475 4.740 0.000 0.000 0.249 23 N C 1.187 176.836 175.510 0.232 0.000 1.097 23 N CA 0.712 53.921 53.050 0.266 0.000 0.710 23 N CB -0.556 38.108 38.487 0.296 0.000 1.032 23 N HN 1.365 nan 8.380 nan 0.000 0.551 24 G N -0.805 108.078 108.800 0.140 0.000 2.225 24 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 24 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 24 G C -0.158 174.708 174.900 -0.056 0.000 0.988 24 G CA 0.542 45.648 45.100 0.009 0.000 0.625 24 G HN 0.670 nan 8.290 nan 0.000 0.527 25 H N 1.711 120.820 119.070 0.065 0.000 2.944 25 H HA 0.514 5.071 4.556 0.000 0.000 0.278 25 H C 0.606 176.038 175.328 0.173 0.000 1.083 25 H CA 0.295 56.399 56.048 0.092 0.000 1.479 25 H CB 0.588 30.387 29.762 0.062 0.000 1.486 25 H HN 0.283 nan 8.280 nan 0.000 0.493 26 K N 4.075 124.582 120.400 0.179 0.000 2.172 26 K HA 0.387 4.707 4.320 0.000 0.000 0.276 26 K C -0.753 175.973 176.600 0.210 0.000 1.013 26 K CA -0.533 55.809 56.287 0.092 0.000 0.913 26 K CB 0.975 33.479 32.500 0.006 0.000 1.055 26 K HN 0.481 nan 8.250 nan 0.000 0.461 27 F N -2.064 117.878 119.950 -0.013 0.000 2.686 27 F HA 0.603 5.131 4.527 0.001 0.000 0.311 27 F C -0.921 174.880 175.800 0.003 0.000 1.128 27 F CA -1.033 56.960 58.000 -0.012 0.000 0.946 27 F CB 1.489 40.462 39.000 -0.046 0.000 1.336 27 F HN 0.199 nan 8.300 nan 0.000 0.457 28 S N 0.826 116.621 115.700 0.158 0.000 2.536 28 S HA 0.834 5.305 4.470 0.000 0.000 0.287 28 S C -1.441 173.297 174.600 0.231 0.000 1.101 28 S CA -0.734 57.525 58.200 0.099 0.000 0.950 28 S CB 2.136 65.370 63.200 0.058 0.000 1.056 28 S HN 0.630 nan 8.310 nan 0.000 0.481 29 V N 2.073 122.135 119.914 0.246 0.000 2.709 29 V HA 0.609 4.729 4.120 0.000 0.000 0.308 29 V C -0.480 175.740 176.094 0.210 0.000 1.062 29 V CA -0.614 61.866 62.300 0.299 0.000 0.901 29 V CB 2.196 34.283 31.823 0.439 0.000 1.003 29 V HN 0.855 nan 8.190 nan 0.000 0.425 30 S N 2.078 117.881 115.700 0.171 0.000 2.472 30 S HA 0.877 5.347 4.470 0.000 0.000 0.303 30 S C 0.168 174.804 174.600 0.060 0.000 1.099 30 S CA -0.440 57.820 58.200 0.101 0.000 1.077 30 S CB 1.865 65.101 63.200 0.061 0.000 1.031 30 S HN 1.145 nan 8.310 nan 0.000 0.487 31 G N 1.242 110.036 108.800 -0.010 0.000 2.574 31 G HA2 0.763 4.723 3.960 0.000 0.000 0.299 31 G HA3 0.763 4.723 3.960 0.000 0.000 0.299 31 G C -1.572 173.175 174.900 -0.256 0.000 1.298 31 G CA -0.840 44.100 45.100 -0.267 0.000 0.952 31 G HN 0.702 nan 8.290 nan 0.000 0.477 32 E N -0.551 119.425 120.200 -0.372 0.000 2.407 32 E HA 0.769 5.120 4.350 0.000 0.000 0.279 32 E C -0.127 176.296 176.600 -0.296 0.000 1.012 32 E CA -0.701 55.544 56.400 -0.260 0.000 0.800 32 E CB 1.832 31.432 29.700 -0.166 0.000 1.276 32 E HN 1.458 nan 8.360 nan 0.000 0.452 33 G N 0.863 109.527 108.800 -0.225 0.000 2.512 33 G HA2 0.363 4.323 3.960 0.000 0.000 0.181 33 G HA3 0.363 4.323 3.960 0.000 0.000 0.181 33 G C -1.611 173.173 174.900 -0.194 0.000 1.173 33 G CA -0.041 44.928 45.100 -0.218 0.000 0.988 33 G HN 0.927 nan 8.290 nan 0.000 0.485 34 E N -1.382 118.678 120.200 -0.233 0.000 2.423 34 E HA 0.606 4.956 4.350 0.000 0.000 0.280 34 E C -0.622 175.738 176.600 -0.401 0.000 1.030 34 E CA -0.733 55.517 56.400 -0.251 0.000 0.812 34 E CB 1.577 31.186 29.700 -0.150 0.000 1.313 34 E HN 1.476 nan 8.360 nan 0.000 0.456 35 G N 0.266 108.747 108.800 -0.531 0.000 2.620 35 G HA2 0.501 4.461 3.960 0.000 0.000 0.301 35 G HA3 0.501 4.461 3.960 0.000 0.000 0.301 35 G C -1.710 173.103 174.900 -0.145 0.000 1.347 35 G CA -0.471 44.166 45.100 -0.771 0.000 0.971 35 G HN 0.408 nan 8.290 nan 0.000 0.488 36 D N 0.967 121.412 120.400 0.076 0.000 2.363 36 D HA 0.450 5.090 4.640 0.000 0.000 0.258 36 D C 1.049 177.549 176.300 0.333 0.000 1.259 36 D CA -0.069 54.089 54.000 0.263 0.000 0.921 36 D CB 1.272 42.218 40.800 0.243 0.000 1.201 36 D HN 0.401 nan 8.370 nan 0.000 0.524 37 A N 1.846 124.917 122.820 0.418 0.000 2.119 37 A HA -0.066 4.254 4.320 0.000 0.000 0.217 37 A C 1.960 179.624 177.584 0.134 0.000 1.153 37 A CA 1.192 53.417 52.037 0.314 0.000 0.692 37 A CB -0.210 18.962 19.000 0.286 0.000 0.799 37 A HN 0.490 nan 8.150 nan 0.000 0.458 38 T N -1.050 113.521 114.554 0.029 0.000 2.803 38 T HA -0.171 4.179 4.350 0.000 0.000 0.269 38 T C 0.993 175.400 174.700 -0.488 0.000 1.052 38 T CA 1.822 63.755 62.100 -0.279 0.000 1.136 38 T CB -0.409 68.189 68.868 -0.450 0.000 0.864 38 T HN 0.720 nan 8.240 nan 0.000 0.467 39 Y N -0.406 119.985 120.300 0.151 0.000 2.481 39 Y HA 0.440 4.990 4.550 0.000 0.000 0.247 39 Y C 1.694 177.736 175.900 0.236 0.000 1.151 39 Y CA -0.467 57.742 58.100 0.181 0.000 1.238 39 Y CB 0.236 38.813 38.460 0.195 0.000 1.179 39 Y HN 0.205 nan 8.280 nan 0.000 0.524 40 G N 1.640 110.597 108.800 0.261 0.000 2.249 40 G HA2 -0.355 3.606 3.960 0.000 0.000 0.273 40 G HA3 -0.355 3.606 3.960 0.000 0.000 0.273 40 G C 0.058 175.064 174.900 0.177 0.000 1.036 40 G CA 0.515 45.751 45.100 0.228 0.000 0.824 40 G HN 0.378 nan 8.290 nan 0.000 0.504 41 K N -0.349 120.111 120.400 0.099 0.000 2.244 41 K HA 0.779 5.100 4.320 0.000 0.000 0.260 41 K C -0.141 176.334 176.600 -0.209 0.000 0.951 41 K CA -0.967 55.197 56.287 -0.205 0.000 0.826 41 K CB 0.830 33.193 32.500 -0.228 0.000 1.108 41 K HN 0.149 nan 8.250 nan 0.000 0.433 42 L N 2.937 123.983 121.223 -0.294 0.000 2.381 42 L HA 0.509 4.849 4.340 0.000 0.000 0.268 42 L C -0.726 175.985 176.870 -0.265 0.000 0.997 42 L CA -0.885 53.783 54.840 -0.287 0.000 0.818 42 L CB 2.423 44.358 42.059 -0.206 0.000 1.310 42 L HN 0.793 nan 8.230 nan 0.000 0.416 43 T N 1.112 115.515 114.554 -0.252 0.000 2.841 43 T HA 0.805 5.155 4.350 0.000 0.000 0.285 43 T C -0.763 173.795 174.700 -0.236 0.000 0.991 43 T CA -0.658 61.314 62.100 -0.213 0.000 0.966 43 T CB 1.389 70.144 68.868 -0.189 0.000 0.962 43 T HN 0.351 nan 8.240 nan 0.000 0.438 44 L N 1.816 122.889 121.223 -0.249 0.000 2.445 44 L HA 0.654 4.994 4.340 0.000 0.000 0.262 44 L C -0.625 175.948 176.870 -0.496 0.000 0.974 44 L CA -0.991 53.596 54.840 -0.421 0.000 0.822 44 L CB 2.887 44.649 42.059 -0.495 0.000 1.339 44 L HN 0.639 nan 8.230 nan 0.000 0.409 45 K N 1.929 121.961 120.400 -0.614 0.000 2.345 45 K HA 0.679 4.999 4.320 0.000 0.000 0.255 45 K C -1.801 174.358 176.600 -0.736 0.000 0.934 45 K CA -0.437 55.550 56.287 -0.500 0.000 0.801 45 K CB 1.342 33.687 32.500 -0.257 0.000 1.137 45 K HN 0.304 nan 8.250 nan 0.000 0.424 46 F N 4.409 124.225 119.950 -0.223 0.000 2.495 46 F HA 0.512 5.039 4.527 0.000 0.000 0.327 46 F C 0.025 175.755 175.800 -0.118 0.000 1.103 46 F CA -0.958 56.895 58.000 -0.246 0.000 0.949 46 F CB 1.385 40.133 39.000 -0.420 0.000 1.142 46 F HN 0.154 nan 8.300 nan 0.000 0.457 47 I N 2.223 122.927 120.570 0.223 0.000 2.498 47 I HA 0.167 4.338 4.170 0.000 0.000 0.290 47 I C -0.726 175.634 176.117 0.406 0.000 1.032 47 I CA -0.638 60.829 61.300 0.278 0.000 1.073 47 I CB 1.783 39.862 38.000 0.132 0.000 1.251 47 I HN 0.616 nan 8.210 nan 0.000 0.426 48 C N 6.232 125.835 119.300 0.505 0.000 2.416 48 C HA 0.229 4.690 4.460 0.000 0.000 0.355 48 C C 1.824 176.952 174.990 0.231 0.000 1.211 48 C CA -0.148 59.088 59.018 0.364 0.000 1.699 48 C CB -0.934 26.978 27.740 0.287 0.000 2.310 48 C HN 0.964 nan 8.230 nan 0.000 0.539 49 T N 0.750 115.416 114.554 0.187 0.000 3.113 49 T HA -0.073 4.278 4.350 0.000 0.000 0.256 49 T C 1.228 175.992 174.700 0.106 0.000 1.131 49 T CA 1.293 63.469 62.100 0.127 0.000 1.074 49 T CB -0.397 68.531 68.868 0.100 0.000 0.944 49 T HN 0.827 nan 8.240 nan 0.000 0.516 50 T N -1.993 112.635 114.554 0.124 0.000 3.086 50 T HA 0.605 4.956 4.350 0.000 0.000 0.250 50 T C 1.274 176.027 174.700 0.089 0.000 1.074 50 T CA 0.094 62.255 62.100 0.102 0.000 0.988 50 T CB 0.061 69.003 68.868 0.123 0.000 0.988 50 T HN 0.835 nan 8.240 nan 0.000 0.530 51 G N 1.488 110.344 108.800 0.093 0.000 2.348 51 G HA2 -0.000 3.960 3.960 0.000 0.000 0.199 51 G HA3 -0.000 3.960 3.960 0.000 0.000 0.199 51 G C -1.505 173.440 174.900 0.074 0.000 1.235 51 G CA -0.987 44.157 45.100 0.074 0.000 1.264 51 G HN 0.327 nan 8.290 nan 0.000 0.543 52 K N 0.454 120.876 120.400 0.036 0.000 2.249 52 K HA 0.506 4.826 4.320 0.000 0.000 0.280 52 K C -0.063 176.490 176.600 -0.079 0.000 1.033 52 K CA -0.628 55.659 56.287 0.001 0.000 0.946 52 K CB 1.791 34.271 32.500 -0.032 0.000 1.005 52 K HN 0.503 nan 8.250 nan 0.000 0.469 53 L N 6.132 127.246 121.223 -0.181 0.000 2.410 53 L HA 0.099 4.439 4.340 0.000 0.000 0.273 53 L C -1.432 175.206 176.870 -0.387 0.000 1.144 53 L CA -0.875 53.689 54.840 -0.460 0.000 0.863 53 L CB 0.620 42.156 42.059 -0.872 0.000 1.140 53 L HN 0.464 nan 8.230 nan 0.000 0.463 54 P HA 0.003 nan 4.420 nan 0.000 0.245 54 P C -0.389 176.636 177.300 -0.458 0.000 1.212 54 P CA 0.465 63.361 63.100 -0.340 0.000 0.774 54 P CB 0.027 31.532 31.700 -0.324 0.000 0.999 55 V N -4.921 114.609 119.914 -0.640 0.000 3.040 55 V HA 0.707 4.828 4.120 0.000 0.000 0.312 55 V C -3.194 172.553 176.094 -0.579 0.000 1.115 55 V CA -3.385 58.495 62.300 -0.699 0.000 0.998 55 V CB 1.577 33.033 31.823 -0.612 0.000 1.042 55 V HN -0.340 nan 8.190 nan 0.000 0.433 56 P HA 0.206 nan 4.420 nan 0.000 0.271 56 P C -0.086 177.158 177.300 -0.094 0.000 1.216 56 P CA 0.192 63.176 63.100 -0.194 0.000 0.776 56 P CB 0.403 32.010 31.700 -0.154 0.000 0.881 57 W N 4.092 125.444 121.300 0.086 0.000 2.321 57 W HA -0.154 4.507 4.660 0.000 0.000 0.306 57 W C -0.649 175.943 176.519 0.120 0.000 1.217 57 W CA 1.497 58.929 57.345 0.145 0.000 1.257 57 W CB -2.419 27.218 29.460 0.296 0.000 1.145 57 W HN 0.548 nan 8.180 nan 0.000 0.509 58 P HA -0.193 nan 4.420 nan 0.000 0.219 58 P C 1.584 179.109 177.300 0.374 0.000 1.146 58 P CA 2.707 66.027 63.100 0.366 0.000 0.808 58 P CB -0.531 31.371 31.700 0.336 0.000 0.779 59 T N -3.660 110.968 114.554 0.123 0.000 3.007 59 T HA -0.041 4.309 4.350 0.000 0.000 0.270 59 T C 1.452 176.369 174.700 0.362 0.000 1.107 59 T CA 0.913 63.149 62.100 0.227 0.000 1.118 59 T CB -0.909 68.006 68.868 0.077 0.000 0.889 59 T HN 0.090 nan 8.240 nan 0.000 0.506 60 L N 0.182 121.478 121.223 0.122 0.000 2.664 60 L HA 0.270 4.610 4.340 0.000 0.000 0.233 60 L C 2.420 179.077 176.870 -0.354 0.000 1.113 60 L CA -0.142 54.555 54.840 -0.239 0.000 0.896 60 L CB 0.014 41.692 42.059 -0.635 0.000 1.163 60 L HN 0.099 nan 8.230 nan 0.000 0.497 61 V N 0.721 120.640 119.914 0.009 0.000 2.250 61 V HA -0.358 3.762 4.120 0.000 0.000 0.250 61 V C 2.789 178.899 176.094 0.027 0.000 1.060 61 V CA 2.851 65.151 62.300 0.000 0.000 1.030 61 V CB -1.024 30.683 31.823 -0.194 0.000 0.643 61 V HN 0.686 nan 8.190 nan 0.000 0.445 62 T N -3.257 111.386 114.554 0.150 0.000 2.833 62 T HA -0.205 4.145 4.350 0.000 0.000 0.269 62 T C 1.722 176.533 174.700 0.185 0.000 1.054 62 T CA 1.975 64.203 62.100 0.213 0.000 1.135 62 T CB -0.641 68.466 68.868 0.398 0.000 0.869 62 T HN 0.480 nan 8.240 nan 0.000 0.466 63 T N 1.375 115.970 114.554 0.068 0.000 2.770 63 T HA 0.202 4.552 4.350 0.000 0.000 0.263 63 T C 0.532 175.271 174.700 0.065 0.000 1.039 63 T CA 0.423 62.530 62.100 0.012 0.000 1.142 63 T CB -0.395 68.382 68.868 -0.151 0.000 0.868 63 T HN 0.282 nan 8.240 nan 0.000 0.435 69 Q N 0.425 120.176 119.800 -0.082 0.000 2.488 69 Q HA -0.056 4.285 4.340 0.000 0.000 0.211 69 Q C 2.037 177.663 176.000 -0.623 0.000 0.967 69 Q CA 1.636 57.132 55.803 -0.510 0.000 0.926 69 Q CB 0.016 28.115 28.738 -1.064 0.000 0.992 69 Q HN 1.123 nan 8.270 nan 0.000 0.506 70 C N -1.455 117.659 119.300 -0.310 0.000 2.449 70 C HA -0.003 4.457 4.460 0.000 0.000 0.283 70 C C 1.572 176.151 174.990 -0.685 0.000 1.453 70 C CA -0.279 58.483 59.018 -0.427 0.000 1.779 70 C CB -1.363 26.128 27.740 -0.415 0.000 1.779 70 C HN 0.258 nan 8.230 nan 0.000 0.546 71 F N 2.062 121.937 119.950 -0.125 0.000 2.765 71 F HA 0.206 4.733 4.527 0.000 0.000 0.302 71 F C 1.543 177.330 175.800 -0.022 0.000 1.111 71 F CA -0.073 57.909 58.000 -0.029 0.000 1.359 71 F CB -0.529 38.501 39.000 0.050 0.000 1.097 71 F HN 0.028 nan 8.300 nan 0.000 0.577 72 S N 0.951 116.682 115.700 0.051 0.000 2.568 72 S HA 0.041 4.511 4.470 0.000 0.000 0.282 72 S C 0.546 175.218 174.600 0.121 0.000 1.338 72 S CA -0.537 57.703 58.200 0.066 0.000 1.045 72 S CB 0.479 63.700 63.200 0.035 0.000 0.873 72 S HN 0.289 nan 8.310 nan 0.000 0.516 73 R N 2.011 122.551 120.500 0.066 0.000 2.248 73 R HA 0.159 4.499 4.340 0.000 0.000 0.328 73 R C -1.561 174.729 176.300 -0.016 0.000 1.067 73 R CA -0.164 55.971 56.100 0.058 0.000 0.924 73 R CB 0.086 30.412 30.300 0.045 0.000 1.013 73 R HN 0.570 nan 8.270 nan 0.000 0.454 74 Y N 6.582 126.858 120.300 -0.041 0.000 2.367 74 Y HA 0.293 4.844 4.550 0.000 0.000 0.342 74 Y C -1.745 174.095 175.900 -0.101 0.000 0.979 74 Y CA -2.356 55.700 58.100 -0.074 0.000 1.161 74 Y CB 1.269 39.690 38.460 -0.065 0.000 1.155 74 Y HN 0.608 nan 8.280 nan 0.000 0.503 75 P HA -0.040 nan 4.420 nan 0.000 0.268 75 P C 0.303 177.559 177.300 -0.074 0.000 1.208 75 P CA 0.139 63.198 63.100 -0.068 0.000 0.777 75 P CB 0.942 32.577 31.700 -0.108 0.000 0.875 76 D N 0.334 120.748 120.400 0.022 0.000 2.158 76 D HA -0.203 4.437 4.640 0.000 0.000 0.197 76 D C 1.575 177.893 176.300 0.030 0.000 0.995 76 D CA 1.509 55.529 54.000 0.034 0.000 0.846 76 D CB -0.552 40.284 40.800 0.060 0.000 0.941 76 D HN 0.630 nan 8.370 nan 0.000 0.456 77 H N -0.869 118.210 119.070 0.015 0.000 2.559 77 H HA 0.115 4.671 4.556 0.000 0.000 0.273 77 H C 1.192 176.537 175.328 0.028 0.000 1.000 77 H CA 0.416 56.470 56.048 0.009 0.000 1.195 77 H CB -0.244 29.512 29.762 -0.010 0.000 1.368 77 H HN 0.190 nan 8.280 nan 0.000 0.592 78 M N 0.384 119.787 119.600 -0.328 0.000 2.412 78 M HA 0.165 4.645 4.480 0.000 0.000 0.315 78 M C 1.283 177.634 176.300 0.085 0.000 1.092 78 M CA -0.088 55.147 55.300 -0.108 0.000 0.974 78 M CB 0.725 33.175 32.600 -0.250 0.000 1.437 78 M HN 0.012 nan 8.290 nan 0.000 0.524 79 K N 1.147 121.545 120.400 -0.004 0.000 2.288 79 K HA -0.084 4.236 4.320 0.000 0.000 0.201 79 K C 1.870 178.368 176.600 -0.169 0.000 1.048 79 K CA 0.877 57.125 56.287 -0.065 0.000 0.956 79 K CB 0.044 32.514 32.500 -0.051 0.000 0.746 79 K HN 0.429 nan 8.250 nan 0.000 0.461 80 R N -0.247 120.139 120.500 -0.191 0.000 2.339 80 R HA -0.068 4.272 4.340 0.000 0.000 0.199 80 R C 0.372 176.357 176.300 -0.525 0.000 1.018 80 R CA 1.269 57.164 56.100 -0.342 0.000 1.036 80 R CB -0.264 29.821 30.300 -0.358 0.000 0.899 80 R HN 0.289 nan 8.270 nan 0.000 0.473 81 H N -0.555 118.378 119.070 -0.228 0.000 2.594 81 H HA 0.165 4.722 4.556 0.000 0.000 0.279 81 H C -0.586 174.500 175.328 -0.403 0.000 1.042 81 H CA -0.274 55.610 56.048 -0.273 0.000 1.177 81 H CB 0.480 30.037 29.762 -0.342 0.000 1.524 81 H HN 0.148 nan 8.280 nan 0.000 0.537 82 D N 0.539 120.588 120.400 -0.586 0.000 2.522 82 D HA -0.061 4.579 4.640 0.000 0.000 0.218 82 D C 0.906 176.984 176.300 -0.370 0.000 1.149 82 D CA -0.421 53.052 54.000 -0.878 0.000 0.981 82 D CB -0.412 39.692 40.800 -1.160 0.000 1.041 82 D HN 0.215 nan 8.370 nan 0.000 0.518 83 F N 3.138 122.845 119.950 -0.406 0.000 2.126 83 F HA -0.184 4.343 4.527 0.000 0.000 0.299 83 F C 1.163 176.766 175.800 -0.327 0.000 1.096 83 F CA 1.485 59.249 58.000 -0.394 0.000 1.255 83 F CB -0.215 38.468 39.000 -0.528 0.000 0.997 83 F HN 0.220 nan 8.300 nan 0.000 0.479 84 F N 1.007 120.826 119.950 -0.217 0.000 2.102 84 F HA -0.140 4.387 4.527 0.000 0.000 0.298 84 F C 2.377 178.048 175.800 -0.216 0.000 1.105 84 F CA 1.780 59.634 58.000 -0.243 0.000 1.239 84 F CB -0.957 38.001 39.000 -0.070 0.000 0.991 84 F HN -0.144 nan 8.300 nan 0.000 0.474 85 K N 0.186 120.516 120.400 -0.117 0.000 2.155 85 K HA -0.102 4.218 4.320 0.000 0.000 0.203 85 K C 2.295 178.842 176.600 -0.087 0.000 1.052 85 K CA 1.379 57.561 56.287 -0.176 0.000 0.948 85 K CB -0.418 31.888 32.500 -0.323 0.000 0.728 85 K HN 0.311 nan 8.250 nan 0.000 0.448 86 S N 1.160 116.734 115.700 -0.211 0.000 2.399 86 S HA -0.122 4.348 4.470 0.000 0.000 0.231 86 S C 2.141 176.621 174.600 -0.200 0.000 1.022 86 S CA 1.050 59.128 58.200 -0.203 0.000 0.983 86 S CB -0.200 62.853 63.200 -0.244 0.000 0.803 86 S HN 0.275 nan 8.310 nan 0.000 0.480 87 A N 1.040 123.680 122.820 -0.300 0.000 2.206 87 A HA 0.369 4.690 4.320 0.000 0.000 0.211 87 A C 1.035 178.628 177.584 0.016 0.000 1.158 87 A CA 0.275 52.199 52.037 -0.188 0.000 0.761 87 A CB -0.372 18.456 19.000 -0.287 0.000 0.801 87 A HN 0.505 nan 8.150 nan 0.000 0.473 88 M N -0.227 119.426 119.600 0.088 0.000 2.288 88 M HA 0.247 4.727 4.480 0.000 0.000 0.334 88 M C -1.775 174.573 176.300 0.080 0.000 1.150 88 M CA -2.455 52.960 55.300 0.191 0.000 1.118 88 M CB 0.314 33.175 32.600 0.436 0.000 1.501 88 M HN -0.061 nan 8.290 nan 0.000 0.462 89 P HA 0.051 nan 4.420 nan 0.000 0.240 89 P C 0.411 177.811 177.300 0.166 0.000 1.190 89 P CA 0.803 63.989 63.100 0.143 0.000 0.781 89 P CB 0.245 31.908 31.700 -0.063 0.000 0.931 90 E N 0.383 120.636 120.200 0.089 0.000 2.153 90 E HA 0.154 4.505 4.350 0.000 0.000 0.194 90 E C 1.366 178.007 176.600 0.068 0.000 0.988 90 E CA 1.189 57.631 56.400 0.069 0.000 0.811 90 E CB -0.688 29.041 29.700 0.048 0.000 0.746 90 E HN 0.313 nan 8.360 nan 0.000 0.466 91 G N -0.442 108.403 108.800 0.075 0.000 2.610 91 G HA2 -0.098 3.863 3.960 0.000 0.000 0.304 91 G HA3 -0.098 3.863 3.960 0.000 0.000 0.304 91 G C -1.088 173.874 174.900 0.104 0.000 1.309 91 G CA -0.522 44.586 45.100 0.014 0.000 0.906 91 G HN 0.287 nan 8.290 nan 0.000 0.521 92 Y N -3.082 117.289 120.300 0.118 0.000 2.581 92 Y HA 0.778 5.329 4.550 0.000 0.000 0.345 92 Y C -0.214 175.788 175.900 0.170 0.000 1.036 92 Y CA -1.639 56.562 58.100 0.170 0.000 1.042 92 Y CB 1.242 39.863 38.460 0.268 0.000 1.289 92 Y HN 0.732 nan 8.280 nan 0.000 0.471 93 V N 2.767 122.924 119.914 0.404 0.000 2.407 93 V HA 0.350 4.470 4.120 0.000 0.000 0.278 93 V C -0.512 175.810 176.094 0.380 0.000 1.037 93 V CA -0.491 61.986 62.300 0.295 0.000 0.900 93 V CB 1.181 33.121 31.823 0.195 0.000 0.983 93 V HN 0.842 nan 8.190 nan 0.000 0.459 94 Q N 3.966 123.980 119.800 0.356 0.000 2.333 94 Q HA 0.497 4.838 4.340 0.000 0.000 0.265 94 Q C -0.883 175.243 176.000 0.211 0.000 0.989 94 Q CA -0.466 55.534 55.803 0.328 0.000 0.842 94 Q CB 1.510 30.502 28.738 0.424 0.000 1.262 94 Q HN 0.790 nan 8.270 nan 0.000 0.451 95 E N 3.460 123.761 120.200 0.168 0.000 2.210 95 E HA 0.524 4.875 4.350 0.000 0.000 0.266 95 E C -1.060 175.605 176.600 0.108 0.000 0.883 95 E CA -0.741 55.731 56.400 0.119 0.000 0.761 95 E CB 1.975 31.733 29.700 0.096 0.000 1.156 95 E HN 0.443 nan 8.360 nan 0.000 0.412 96 R N 1.161 121.707 120.500 0.077 0.000 2.771 96 R HA 0.522 4.862 4.340 0.000 0.000 0.274 96 R C -0.993 175.292 176.300 -0.025 0.000 0.987 96 R CA -0.852 55.273 56.100 0.043 0.000 0.908 96 R CB 2.397 32.716 30.300 0.031 0.000 1.213 96 R HN 0.383 nan 8.270 nan 0.000 0.468 97 T N 2.396 116.907 114.554 -0.072 0.000 2.797 97 T HA 0.517 4.867 4.350 0.000 0.000 0.279 97 T C -0.022 174.426 174.700 -0.420 0.000 0.991 97 T CA -0.495 61.434 62.100 -0.285 0.000 0.979 97 T CB 0.989 69.619 68.868 -0.396 0.000 0.943 97 T HN 0.315 nan 8.240 nan 0.000 0.444 98 I N 3.551 123.788 120.570 -0.556 0.000 2.382 98 I HA 0.365 4.535 4.170 0.000 0.000 0.285 98 I C -0.947 174.752 176.117 -0.696 0.000 1.007 98 I CA -0.719 60.162 61.300 -0.698 0.000 1.142 98 I CB 0.867 38.380 38.000 -0.811 0.000 1.289 98 I HN 0.543 nan 8.210 nan 0.000 0.453 99 F N 6.128 125.879 119.950 -0.332 0.000 2.375 99 F HA 0.374 4.901 4.527 0.000 0.000 0.362 99 F C 0.010 175.622 175.800 -0.313 0.000 1.129 99 F CA -0.446 57.423 58.000 -0.220 0.000 1.154 99 F CB 0.272 39.220 39.000 -0.087 0.000 1.205 99 F HN 0.232 nan 8.300 nan 0.000 0.513 100 F N 3.129 123.074 119.950 -0.008 0.000 2.444 100 F HA 0.196 4.724 4.527 0.000 0.000 0.360 100 F C 0.828 176.633 175.800 0.009 0.000 1.106 100 F CA -0.676 57.324 58.000 0.001 0.000 1.170 100 F CB 0.540 39.530 39.000 -0.017 0.000 1.113 100 F HN 0.351 nan 8.300 nan 0.000 0.521 101 K N 3.818 124.315 120.400 0.162 0.000 2.484 101 K HA -0.064 4.256 4.320 0.000 0.000 0.280 101 K C 0.168 176.816 176.600 0.081 0.000 1.013 101 K CA 0.255 56.597 56.287 0.092 0.000 1.029 101 K CB 0.232 32.770 32.500 0.064 0.000 0.902 101 K HN 0.713 nan 8.250 nan 0.000 0.481 102 D N 1.595 122.019 120.400 0.040 0.000 2.983 102 D HA -0.216 4.424 4.640 0.000 0.000 0.225 102 D C -0.419 175.889 176.300 0.013 0.000 1.174 102 D CA 1.381 55.393 54.000 0.021 0.000 0.831 102 D CB -0.546 40.269 40.800 0.025 0.000 1.104 102 D HN 0.688 nan 8.370 nan 0.000 0.421 103 D N -2.074 118.326 120.400 0.001 0.000 3.057 103 D HA 0.554 5.195 4.640 0.000 0.000 0.328 103 D C 0.616 176.754 176.300 -0.271 0.000 1.317 103 D CA 0.237 54.188 54.000 -0.082 0.000 0.973 103 D CB 0.647 41.450 40.800 0.004 0.000 1.424 103 D HN -0.002 nan 8.370 nan 0.000 0.569 104 G N -0.765 107.541 108.800 -0.823 0.000 2.535 104 G HA2 0.483 4.443 3.960 0.000 0.000 0.282 104 G HA3 0.483 4.443 3.960 0.000 0.000 0.282 104 G C -0.469 173.908 174.900 -0.872 0.000 1.350 104 G CA -0.285 44.052 45.100 -1.272 0.000 1.039 104 G HN 0.649 nan 8.290 nan 0.000 0.509 105 N N -2.701 115.660 118.700 -0.565 0.000 2.229 105 N HA 0.467 5.207 4.740 0.000 0.000 0.298 105 N C -1.730 173.944 175.510 0.273 0.000 1.114 105 N CA -0.839 52.143 53.050 -0.113 0.000 0.776 105 N CB 1.611 39.920 38.487 -0.297 0.000 1.501 105 N HN 0.315 nan 8.380 nan 0.000 0.474 106 Y N 0.241 120.667 120.300 0.210 0.000 2.334 106 Y HA 0.489 5.039 4.550 0.000 0.000 0.328 106 Y C 0.128 175.988 175.900 -0.067 0.000 1.130 106 Y CA -0.982 57.197 58.100 0.132 0.000 1.163 106 Y CB 1.354 39.906 38.460 0.154 0.000 1.207 106 Y HN 0.431 nan 8.280 nan 0.000 0.471 107 K N 1.648 122.123 120.400 0.125 0.000 2.345 107 K HA 0.585 4.905 4.320 0.000 0.000 0.255 107 K C -0.752 175.865 176.600 0.028 0.000 0.934 107 K CA -0.712 55.588 56.287 0.021 0.000 0.801 107 K CB 1.870 34.368 32.500 -0.004 0.000 1.137 107 K HN 0.758 nan 8.250 nan 0.000 0.424 108 T N -0.183 114.386 114.554 0.025 0.000 2.900 108 T HA 0.533 4.884 4.350 0.000 0.000 0.295 108 T C -0.731 173.997 174.700 0.047 0.000 1.044 108 T CA -1.021 61.096 62.100 0.029 0.000 0.995 108 T CB 1.923 70.815 68.868 0.041 0.000 1.072 108 T HN 0.557 nan 8.240 nan 0.000 0.473 109 R N 1.101 121.629 120.500 0.047 0.000 2.575 109 R HA 0.743 5.083 4.340 0.000 0.000 0.293 109 R C -1.498 174.847 176.300 0.076 0.000 0.983 109 R CA -0.645 55.496 56.100 0.068 0.000 0.887 109 R CB 1.637 31.969 30.300 0.054 0.000 1.184 109 R HN 1.022 nan 8.270 nan 0.000 0.445 110 A N 3.519 126.404 122.820 0.108 0.000 2.435 110 A HA 0.498 4.818 4.320 0.000 0.000 0.304 110 A C -1.271 176.378 177.584 0.108 0.000 1.064 110 A CA -0.759 51.344 52.037 0.110 0.000 0.727 110 A CB 1.724 20.810 19.000 0.142 0.000 1.284 110 A HN 0.779 nan 8.150 nan 0.000 0.415 111 E N 0.632 120.872 120.200 0.068 0.000 2.158 111 E HA 0.524 4.874 4.350 0.000 0.000 0.271 111 E C -1.349 175.229 176.600 -0.038 0.000 0.911 111 E CA -0.667 55.750 56.400 0.028 0.000 0.767 111 E CB 2.227 31.942 29.700 0.026 0.000 1.120 111 E HN 0.337 nan 8.360 nan 0.000 0.405 112 V N 4.598 124.403 119.914 -0.181 0.000 2.407 112 V HA 0.434 4.555 4.120 0.000 0.000 0.291 112 V C -0.276 175.609 176.094 -0.349 0.000 1.018 112 V CA -0.557 61.555 62.300 -0.314 0.000 0.842 112 V CB 0.882 32.355 31.823 -0.583 0.000 0.996 112 V HN 0.694 nan 8.190 nan 0.000 0.426 113 K N 3.384 123.660 120.400 -0.206 0.000 2.642 113 K HA 0.546 4.866 4.320 0.000 0.000 0.290 113 K C -1.646 174.880 176.600 -0.124 0.000 1.006 113 K CA -0.925 55.295 56.287 -0.111 0.000 0.869 113 K CB 1.356 33.840 32.500 -0.027 0.000 1.499 113 K HN 0.197 nan 8.250 nan 0.000 0.403 114 F N 1.601 121.534 119.950 -0.029 0.000 2.456 114 F HA 0.225 4.752 4.527 0.000 0.000 0.358 114 F C 0.124 175.912 175.800 -0.021 0.000 1.095 114 F CA 0.284 58.266 58.000 -0.031 0.000 1.216 114 F CB 1.208 40.175 39.000 -0.055 0.000 1.125 114 F HN 0.386 nan 8.300 nan 0.000 0.549 115 E N 2.656 122.933 120.200 0.129 0.000 2.255 115 E HA 0.424 4.775 4.350 0.000 0.000 0.245 115 E C 0.597 177.257 176.600 0.099 0.000 0.909 115 E CA -0.269 56.182 56.400 0.085 0.000 0.747 115 E CB 1.281 31.004 29.700 0.037 0.000 1.215 115 E HN 0.855 nan 8.360 nan 0.000 0.424 116 G N 4.183 113.042 108.800 0.098 0.000 2.596 116 G HA2 -0.398 3.562 3.960 0.000 0.000 0.304 116 G HA3 -0.398 3.562 3.960 0.000 0.000 0.304 116 G C 0.551 175.540 174.900 0.147 0.000 1.189 116 G CA 0.500 45.648 45.100 0.080 0.000 0.986 116 G HN 0.717 nan 8.290 nan 0.000 0.548 117 D N 0.238 120.716 120.400 0.130 0.000 2.349 117 D HA 0.145 4.785 4.640 0.000 0.000 0.214 117 D C 0.673 177.124 176.300 0.252 0.000 1.063 117 D CA 0.987 55.087 54.000 0.167 0.000 0.847 117 D CB 0.135 40.977 40.800 0.071 0.000 0.933 117 D HN 0.369 nan 8.370 nan 0.000 0.513 118 T N 2.074 116.731 114.554 0.172 0.000 2.794 118 T HA 0.233 4.584 4.350 0.000 0.000 0.280 118 T C -0.264 174.337 174.700 -0.165 0.000 0.987 118 T CA -0.707 61.410 62.100 0.029 0.000 0.993 118 T CB 2.200 71.072 68.868 0.006 0.000 0.939 118 T HN 0.041 nan 8.240 nan 0.000 0.449 119 L N 5.720 126.746 121.223 -0.329 0.000 2.278 119 L HA 0.479 4.819 4.340 0.000 0.000 0.287 119 L C -0.865 175.900 176.870 -0.176 0.000 1.072 119 L CA -0.100 54.435 54.840 -0.508 0.000 0.819 119 L CB 0.220 42.062 42.059 -0.362 0.000 1.176 119 L HN 0.390 nan 8.230 nan 0.000 0.435 120 V N 5.735 125.557 119.914 -0.154 0.000 2.513 120 V HA 0.404 4.524 4.120 0.000 0.000 0.299 120 V C 0.159 176.235 176.094 -0.028 0.000 1.035 120 V CA -0.853 61.415 62.300 -0.053 0.000 0.889 120 V CB 1.854 33.658 31.823 -0.032 0.000 0.988 120 V HN 0.810 nan 8.190 nan 0.000 0.440 121 N N 3.917 122.638 118.700 0.034 0.000 2.518 121 N HA 0.452 5.192 4.740 0.000 0.000 0.254 121 N C -0.797 174.770 175.510 0.095 0.000 0.979 121 N CA -0.713 52.381 53.050 0.073 0.000 0.930 121 N CB 0.954 39.529 38.487 0.146 0.000 1.152 121 N HN 0.622 nan 8.380 nan 0.000 0.505 122 R N 3.748 124.291 120.500 0.072 0.000 2.343 122 R HA 0.489 4.829 4.340 0.000 0.000 0.320 122 R C -0.865 175.481 176.300 0.077 0.000 0.956 122 R CA -0.525 55.618 56.100 0.072 0.000 0.836 122 R CB 1.466 31.793 30.300 0.045 0.000 1.151 122 R HN 0.480 nan 8.270 nan 0.000 0.450 123 I N 1.717 122.339 120.570 0.086 0.000 2.509 123 I HA 0.265 4.436 4.170 0.000 0.000 0.293 123 I C -0.138 175.994 176.117 0.025 0.000 1.020 123 I CA -0.661 60.682 61.300 0.072 0.000 1.088 123 I CB 2.242 40.303 38.000 0.103 0.000 1.267 123 I HN 0.386 nan 8.210 nan 0.000 0.430 124 E N 6.279 126.481 120.200 0.004 0.000 2.171 124 E HA 0.638 4.988 4.350 0.000 0.000 0.271 124 E C -1.199 175.368 176.600 -0.055 0.000 0.916 124 E CA -0.841 55.536 56.400 -0.038 0.000 0.774 124 E CB 3.055 32.739 29.700 -0.026 0.000 1.128 124 E HN 0.410 nan 8.360 nan 0.000 0.403 125 L N 2.617 123.769 121.223 -0.118 0.000 2.385 125 L HA 0.516 4.857 4.340 0.000 0.000 0.273 125 L C -1.391 175.398 176.870 -0.136 0.000 0.990 125 L CA -0.857 53.900 54.840 -0.138 0.000 0.821 125 L CB 1.375 43.299 42.059 -0.224 0.000 1.279 125 L HN 0.231 nan 8.230 nan 0.000 0.412 126 K N 3.569 123.937 120.400 -0.053 0.000 2.426 126 K HA 0.738 5.058 4.320 0.000 0.000 0.254 126 K C -0.845 175.824 176.600 0.116 0.000 0.936 126 K CA -0.514 55.776 56.287 0.005 0.000 0.801 126 K CB 1.905 34.416 32.500 0.017 0.000 1.139 126 K HN 0.671 nan 8.250 nan 0.000 0.424 127 G N 4.727 113.644 108.800 0.195 0.000 2.415 127 G HA2 0.706 4.667 3.960 0.000 0.000 0.327 127 G HA3 0.706 4.667 3.960 0.000 0.000 0.327 127 G C -0.595 174.564 174.900 0.431 0.000 1.182 127 G CA -0.779 44.615 45.100 0.491 0.000 0.924 127 G HN 0.694 nan 8.290 nan 0.000 0.470 128 I N -1.266 119.540 120.570 0.393 0.000 2.969 128 I HA 0.656 4.826 4.170 0.000 0.000 0.307 128 I C -0.631 175.519 176.117 0.056 0.000 1.149 128 I CA -1.016 60.417 61.300 0.221 0.000 1.008 128 I CB 2.674 40.738 38.000 0.107 0.000 1.232 128 I HN 0.436 nan 8.210 nan 0.000 0.435 129 D N 1.442 121.877 120.400 0.058 0.000 2.981 129 D HA -0.194 4.446 4.640 0.000 0.000 0.223 129 D C -0.593 175.604 176.300 -0.171 0.000 1.151 129 D CA 1.127 55.097 54.000 -0.051 0.000 0.827 129 D CB -1.361 39.387 40.800 -0.087 0.000 1.101 129 D HN 0.459 nan 8.370 nan 0.000 0.426 130 F N 0.843 120.801 119.950 0.014 0.000 2.418 130 F HA 0.221 4.748 4.527 0.000 0.000 0.341 130 F C 1.704 177.491 175.800 -0.022 0.000 1.120 130 F CA -0.013 57.970 58.000 -0.029 0.000 1.232 130 F CB 0.658 39.615 39.000 -0.071 0.000 1.175 130 F HN -0.390 nan 8.300 nan 0.000 0.569 131 K N 1.902 122.381 120.400 0.132 0.000 2.218 131 K HA 0.077 4.397 4.320 0.000 0.000 0.276 131 K C 0.806 177.445 176.600 0.065 0.000 1.022 131 K CA -0.597 55.733 56.287 0.071 0.000 0.946 131 K CB 0.989 33.512 32.500 0.038 0.000 1.000 131 K HN 0.534 nan 8.250 nan 0.000 0.468 132 E N 1.326 121.555 120.200 0.048 0.000 2.150 132 E HA -0.165 4.186 4.350 0.000 0.000 0.193 132 E C 0.034 176.640 176.600 0.009 0.000 0.985 132 E CA 1.463 57.882 56.400 0.032 0.000 0.814 132 E CB 0.122 29.847 29.700 0.042 0.000 0.752 132 E HN 0.540 nan 8.360 nan 0.000 0.466 133 D N -0.366 120.041 120.400 0.012 0.000 2.891 133 D HA 0.208 4.849 4.640 0.000 0.000 0.312 133 D C 0.092 176.393 176.300 0.003 0.000 1.354 133 D CA -0.092 53.911 54.000 0.005 0.000 0.838 133 D CB 0.180 40.986 40.800 0.011 0.000 1.117 133 D HN 0.050 nan 8.370 nan 0.000 0.473 134 G N -0.491 108.310 108.800 0.001 0.000 2.553 134 G HA2 -0.008 3.953 3.960 0.000 0.000 0.278 134 G HA3 -0.008 3.953 3.960 0.000 0.000 0.278 134 G C 0.921 175.803 174.900 -0.030 0.000 1.349 134 G CA -0.549 44.552 45.100 0.001 0.000 1.037 134 G HN 0.273 nan 8.290 nan 0.000 0.508 135 N N -1.143 117.538 118.700 -0.032 0.000 2.289 135 N HA -0.108 4.632 4.740 0.000 0.000 0.184 135 N C 1.872 177.286 175.510 -0.160 0.000 1.016 135 N CA 0.592 53.606 53.050 -0.060 0.000 0.872 135 N CB -0.027 38.445 38.487 -0.025 0.000 0.973 135 N HN 0.362 nan 8.380 nan 0.000 0.433 136 I N 0.395 120.829 120.570 -0.226 0.000 2.405 136 I HA -0.099 4.071 4.170 0.000 0.000 0.236 136 I C 1.865 177.679 176.117 -0.504 0.000 1.071 136 I CA 0.742 61.783 61.300 -0.432 0.000 1.398 136 I CB -0.346 37.295 38.000 -0.597 0.000 1.162 136 I HN 0.031 nan 8.210 nan 0.000 0.432 137 L N 0.395 121.390 121.223 -0.380 0.000 2.275 137 L HA -0.079 4.262 4.340 0.000 0.000 0.215 137 L C 2.195 178.964 176.870 -0.167 0.000 1.119 137 L CA 1.147 55.783 54.840 -0.340 0.000 0.790 137 L CB -0.948 40.979 42.059 -0.221 0.000 0.919 137 L HN 0.432 nan 8.230 nan 0.000 0.443 138 G N -2.668 106.064 108.800 -0.113 0.000 2.920 138 G HA2 -0.093 3.867 3.960 0.000 0.000 0.208 138 G HA3 -0.093 3.867 3.960 0.000 0.000 0.208 138 G C 0.388 175.332 174.900 0.074 0.000 1.159 138 G CA -0.250 44.850 45.100 -0.001 0.000 0.784 138 G HN 0.573 nan 8.290 nan 0.000 0.535 139 H N -0.384 118.622 119.070 -0.107 0.000 2.672 139 H HA -0.117 4.440 4.556 0.000 0.000 0.325 139 H C 0.629 175.931 175.328 -0.043 0.000 1.158 139 H CA 1.241 57.237 56.048 -0.086 0.000 1.134 139 H CB -1.086 28.626 29.762 -0.083 0.000 1.553 139 H HN 0.489 nan 8.280 nan 0.000 0.419 140 K N 0.609 121.019 120.400 0.016 0.000 2.373 140 K HA 0.278 4.598 4.320 0.000 0.000 0.202 140 K C 0.795 177.414 176.600 0.032 0.000 1.025 140 K CA -0.079 56.225 56.287 0.029 0.000 1.115 140 K CB 1.074 33.583 32.500 0.015 0.000 0.858 140 K HN 0.178 nan 8.250 nan 0.000 0.525 141 L N 2.212 123.446 121.223 0.020 0.000 2.349 141 L HA 0.183 4.523 4.340 0.000 0.000 0.275 141 L C 0.442 177.376 176.870 0.107 0.000 1.115 141 L CA -0.318 54.548 54.840 0.043 0.000 0.820 141 L CB 0.700 42.745 42.059 -0.024 0.000 1.135 141 L HN 0.125 nan 8.230 nan 0.000 0.445 142 E N 1.188 121.461 120.200 0.122 0.000 2.390 142 E HA -0.043 4.308 4.350 0.000 0.000 0.261 142 E C -0.928 175.810 176.600 0.229 0.000 1.076 142 E CA -0.187 56.309 56.400 0.159 0.000 0.905 142 E CB 0.694 30.470 29.700 0.127 0.000 0.984 142 E HN 0.341 nan 8.360 nan 0.000 0.427 143 Y N 4.130 124.498 120.300 0.114 0.000 2.667 143 Y HA 0.080 4.630 4.550 0.000 0.000 0.340 143 Y C -0.737 175.249 175.900 0.144 0.000 1.303 143 Y CA -0.285 57.896 58.100 0.136 0.000 1.769 143 Y CB -0.884 37.636 38.460 0.101 0.000 1.804 143 Y HN 0.475 nan 8.280 nan 0.000 0.451 144 N N 0.277 119.017 118.700 0.066 0.000 3.243 144 N HA 0.435 5.175 4.740 0.000 0.000 0.280 144 N C -2.300 173.325 175.510 0.192 0.000 1.545 144 N CA -1.013 52.082 53.050 0.075 0.000 0.854 144 N CB 1.410 39.954 38.487 0.096 0.000 1.612 144 N HN 0.071 nan 8.380 nan 0.000 0.577 145 Y N -0.899 119.419 120.300 0.030 0.000 2.480 145 Y HA 0.439 4.990 4.550 0.000 0.000 0.329 145 Y C -1.346 174.585 175.900 0.052 0.000 1.127 145 Y CA -0.755 57.390 58.100 0.075 0.000 1.037 145 Y CB 1.723 40.221 38.460 0.064 0.000 1.320 145 Y HN 0.578 nan 8.280 nan 0.000 0.446 146 N N 1.193 119.840 118.700 -0.089 0.000 2.458 146 N HA 0.285 5.025 4.740 0.000 0.000 0.271 146 N C -0.851 174.567 175.510 -0.153 0.000 1.210 146 N CA -0.413 52.544 53.050 -0.154 0.000 0.978 146 N CB 1.819 40.111 38.487 -0.324 0.000 1.206 146 N HN 0.500 nan 8.380 nan 0.000 0.536 147 S N -0.523 115.032 115.700 -0.241 0.000 2.562 147 S HA 0.336 4.806 4.470 0.000 0.000 0.275 147 S C -1.001 173.336 174.600 -0.440 0.000 1.281 147 S CA -0.294 57.806 58.200 -0.166 0.000 1.045 147 S CB 0.040 63.191 63.200 -0.081 0.000 0.962 147 S HN 0.487 nan 8.310 nan 0.000 0.503 148 H N 1.817 120.873 119.070 -0.024 0.000 2.928 148 H HA 0.430 4.987 4.556 0.001 0.000 0.371 148 H C -0.757 174.506 175.328 -0.108 0.000 1.186 148 H CA -0.787 55.222 56.048 -0.065 0.000 1.134 148 H CB 1.203 30.915 29.762 -0.083 0.000 1.824 148 H HN 0.669 nan 8.280 nan 0.000 0.554 149 N N 0.350 119.052 118.700 0.004 0.000 2.421 149 N HA 0.421 5.161 4.740 0.000 0.000 0.285 149 N C -1.282 174.083 175.510 -0.241 0.000 1.027 149 N CA -0.586 52.355 53.050 -0.181 0.000 0.918 149 N CB 1.962 40.196 38.487 -0.421 0.000 1.152 149 N HN 0.082 nan 8.380 nan 0.000 0.485 150 V N 3.547 123.260 119.914 -0.336 0.000 2.328 150 V HA 0.222 4.342 4.120 0.000 0.000 0.278 150 V C -0.865 175.099 176.094 -0.217 0.000 1.021 150 V CA -0.530 61.576 62.300 -0.323 0.000 0.838 150 V CB -0.147 31.376 31.823 -0.500 0.000 0.999 150 V HN 0.587 nan 8.190 nan 0.000 0.447 151 Y N 5.298 125.647 120.300 0.082 0.000 2.327 151 Y HA 0.557 5.108 4.550 0.000 0.000 0.336 151 Y C 0.367 176.295 175.900 0.045 0.000 1.035 151 Y CA -0.276 57.860 58.100 0.060 0.000 1.165 151 Y CB 1.110 39.599 38.460 0.048 0.000 1.181 151 Y HN 0.446 nan 8.280 nan 0.000 0.494 152 I N 5.821 126.431 120.570 0.065 0.000 2.433 152 I HA 0.480 4.651 4.170 0.000 0.000 0.292 152 I C -0.412 175.767 176.117 0.104 0.000 1.001 152 I CA -0.787 60.534 61.300 0.036 0.000 1.119 152 I CB 1.322 39.252 38.000 -0.117 0.000 1.289 152 I HN 0.548 nan 8.210 nan 0.000 0.438 153 M N 4.172 123.824 119.600 0.087 0.000 2.572 153 M HA 0.800 5.280 4.480 0.000 0.000 0.299 153 M C -0.795 175.517 176.300 0.020 0.000 1.205 153 M CA -0.862 54.490 55.300 0.086 0.000 0.876 153 M CB 2.061 34.708 32.600 0.078 0.000 1.728 153 M HN 0.477 nan 8.290 nan 0.000 0.458 154 A N 0.926 123.762 122.820 0.026 0.000 2.445 154 A HA 0.315 4.636 4.320 0.000 0.000 0.242 154 A C -0.558 177.001 177.584 -0.041 0.000 1.075 154 A CA 0.018 52.036 52.037 -0.032 0.000 0.777 154 A CB 0.063 19.066 19.000 0.004 0.000 1.013 154 A HN 0.825 nan 8.150 nan 0.000 0.493 155 D N 1.341 121.691 120.400 -0.084 0.000 2.434 155 D HA 0.216 4.856 4.640 0.000 0.000 0.275 155 D C 0.833 177.105 176.300 -0.047 0.000 1.172 155 D CA -0.407 53.559 54.000 -0.057 0.000 0.916 155 D CB 0.960 41.718 40.800 -0.070 0.000 1.041 155 D HN 0.546 nan 8.370 nan 0.000 0.501 156 K N 1.529 121.916 120.400 -0.022 0.000 2.063 156 K HA -0.192 4.128 4.320 0.000 0.000 0.208 156 K C 1.543 178.142 176.600 -0.003 0.000 1.048 156 K CA 1.586 57.867 56.287 -0.009 0.000 0.928 156 K CB 0.279 32.781 32.500 0.002 0.000 0.713 156 K HN 0.140 nan 8.250 nan 0.000 0.442 157 Q N 0.529 120.328 119.800 -0.002 0.000 2.170 157 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 157 Q C 1.417 177.420 176.000 0.006 0.000 0.976 157 Q CA 1.497 57.302 55.803 0.004 0.000 0.858 157 Q CB -0.023 28.717 28.738 0.005 0.000 0.907 157 Q HN 0.185 nan 8.270 nan 0.000 0.433 158 K N 0.382 120.780 120.400 -0.003 0.000 2.417 158 K HA 0.057 4.377 4.320 0.000 0.000 0.196 158 K C 0.055 176.660 176.600 0.009 0.000 1.023 158 K CA 0.082 56.371 56.287 0.003 0.000 1.122 158 K CB 0.018 32.513 32.500 -0.008 0.000 0.850 158 K HN 0.119 nan 8.250 nan 0.000 0.521 159 N N -0.271 118.434 118.700 0.008 0.000 2.721 159 N HA -0.194 4.547 4.740 0.000 0.000 0.249 159 N C -0.203 175.328 175.510 0.034 0.000 1.072 159 N CA 1.139 54.211 53.050 0.037 0.000 0.710 159 N CB -1.031 37.499 38.487 0.071 0.000 0.993 159 N HN 0.421 nan 8.380 nan 0.000 0.547 160 G N -1.247 107.473 108.800 -0.132 0.000 2.896 160 G HA2 0.704 4.664 3.960 0.000 0.000 0.247 160 G HA3 0.704 4.664 3.960 0.000 0.000 0.247 160 G C -0.693 173.841 174.900 -0.610 0.000 1.187 160 G CA -0.246 44.558 45.100 -0.495 0.000 0.837 160 G HN 0.576 nan 8.290 nan 0.000 0.559 161 I N -2.438 117.705 120.570 -0.711 0.000 3.042 161 I HA 0.843 5.014 4.170 0.000 0.000 0.310 161 I C -1.194 174.785 176.117 -0.230 0.000 1.117 161 I CA -1.159 59.869 61.300 -0.455 0.000 1.003 161 I CB 2.654 40.307 38.000 -0.578 0.000 1.228 161 I HN 0.452 nan 8.210 nan 0.000 0.443 162 K N 2.850 123.188 120.400 -0.103 0.000 2.345 162 K HA 0.779 5.099 4.320 0.000 0.000 0.255 162 K C -1.836 174.790 176.600 0.044 0.000 0.934 162 K CA -0.599 55.683 56.287 -0.008 0.000 0.801 162 K CB 2.237 34.748 32.500 0.019 0.000 1.137 162 K HN 0.616 nan 8.250 nan 0.000 0.424 163 V N 3.920 123.891 119.914 0.095 0.000 2.709 163 V HA 0.470 4.591 4.120 0.000 0.000 0.308 163 V C -0.887 175.300 176.094 0.154 0.000 1.062 163 V CA -1.006 61.396 62.300 0.170 0.000 0.901 163 V CB 1.897 33.865 31.823 0.242 0.000 1.003 163 V HN 0.906 nan 8.190 nan 0.000 0.425 164 N N 3.545 122.361 118.700 0.193 0.000 2.287 164 N HA 0.732 5.472 4.740 0.000 0.000 0.289 164 N C -1.708 173.933 175.510 0.218 0.000 1.066 164 N CA -0.213 52.837 53.050 0.000 0.000 0.841 164 N CB 3.043 41.466 38.487 -0.107 0.000 1.599 164 N HN 0.629 nan 8.380 nan 0.000 0.476 165 F N -0.133 119.761 119.950 -0.094 0.000 2.842 165 F HA 0.478 5.005 4.527 0.000 0.000 0.319 165 F C -1.732 173.991 175.800 -0.129 0.000 1.159 165 F CA -1.038 56.926 58.000 -0.060 0.000 0.902 165 F CB 1.172 40.139 39.000 -0.054 0.000 1.311 165 F HN 0.283 nan 8.300 nan 0.000 0.453 166 K N 2.637 123.065 120.400 0.046 0.000 2.604 166 K HA 0.519 4.839 4.320 0.000 0.000 0.247 166 K C -1.502 175.066 176.600 -0.053 0.000 0.956 166 K CA -0.602 55.650 56.287 -0.058 0.000 0.896 166 K CB 1.047 33.530 32.500 -0.029 0.000 1.131 166 K HN 0.674 nan 8.250 nan 0.000 0.440 167 I N 4.110 124.541 120.570 -0.232 0.000 2.529 167 I HA 0.156 4.326 4.170 0.000 0.000 0.284 167 I C 0.373 176.340 176.117 -0.250 0.000 1.082 167 I CA -0.161 60.842 61.300 -0.495 0.000 1.406 167 I CB 0.969 38.580 38.000 -0.648 0.000 1.405 167 I HN 0.552 nan 8.210 nan 0.000 0.548 168 R N 5.695 126.190 120.500 -0.007 0.000 2.215 168 R HA 0.299 4.640 4.340 0.000 0.000 0.337 168 R C -0.625 175.588 176.300 -0.145 0.000 1.010 168 R CA -0.561 55.522 56.100 -0.030 0.000 0.871 168 R CB 0.608 30.924 30.300 0.027 0.000 1.134 168 R HN 0.448 nan 8.270 nan 0.000 0.477 169 H N 2.375 121.450 119.070 0.007 0.000 2.594 169 H HA 0.162 4.718 4.556 0.000 0.000 0.304 169 H C -0.116 175.224 175.328 0.020 0.000 1.068 169 H CA -0.671 55.374 56.048 -0.005 0.000 1.308 169 H CB 0.780 30.584 29.762 0.070 0.000 1.409 169 H HN 0.355 nan 8.280 nan 0.000 0.460 170 N N 3.420 122.194 118.700 0.123 0.000 2.483 170 N HA 0.013 4.753 4.740 0.000 0.000 0.264 170 N C 0.412 175.980 175.510 0.097 0.000 1.197 170 N CA -0.063 53.040 53.050 0.088 0.000 0.927 170 N CB 0.927 39.453 38.487 0.064 0.000 1.065 170 N HN 0.421 nan 8.380 nan 0.000 0.461 171 I N 1.218 121.834 120.570 0.076 0.000 2.577 171 I HA 0.083 4.253 4.170 0.000 0.000 0.305 171 I C 1.915 178.065 176.117 0.056 0.000 0.986 171 I CA -0.586 60.752 61.300 0.064 0.000 1.189 171 I CB 1.058 39.091 38.000 0.055 0.000 1.355 171 I HN 0.643 nan 8.210 nan 0.000 0.476 172 E N 2.189 122.421 120.200 0.053 0.000 2.265 172 E HA -0.235 4.115 4.350 0.000 0.000 0.196 172 E C 0.353 176.977 176.600 0.039 0.000 0.996 172 E CA 1.297 57.727 56.400 0.049 0.000 0.832 172 E CB -0.103 29.626 29.700 0.048 0.000 0.756 172 E HN 0.707 nan 8.360 nan 0.000 0.491 173 D N -0.314 120.107 120.400 0.035 0.000 2.328 173 D HA 0.094 4.734 4.640 0.000 0.000 0.221 173 D C 1.306 177.623 176.300 0.028 0.000 1.072 173 D CA 0.541 54.559 54.000 0.029 0.000 0.850 173 D CB 0.512 41.328 40.800 0.026 0.000 0.922 173 D HN 0.346 nan 8.370 nan 0.000 0.516 174 G N 0.030 108.850 108.800 0.032 0.000 2.194 174 G HA2 -0.274 3.687 3.960 0.000 0.000 0.236 174 G HA3 -0.274 3.687 3.960 0.000 0.000 0.236 174 G C 0.509 175.426 174.900 0.029 0.000 0.987 174 G CA 0.356 45.474 45.100 0.029 0.000 0.635 174 G HN 0.780 nan 8.290 nan 0.000 0.520 175 S N -0.975 114.745 115.700 0.032 0.000 2.652 175 S HA 0.804 5.274 4.470 0.000 0.000 0.267 175 S C 0.035 174.661 174.600 0.044 0.000 1.201 175 S CA -0.056 58.164 58.200 0.034 0.000 0.996 175 S CB 2.313 65.533 63.200 0.033 0.000 1.054 175 S HN 1.094 nan 8.310 nan 0.000 0.561 176 V N 1.481 121.423 119.914 0.048 0.000 2.656 176 V HA 0.503 4.624 4.120 0.000 0.000 0.307 176 V C -0.805 175.341 176.094 0.086 0.000 1.051 176 V CA -0.661 61.678 62.300 0.064 0.000 0.893 176 V CB 1.706 33.556 31.823 0.045 0.000 0.999 176 V HN 0.933 nan 8.190 nan 0.000 0.426 177 Q N 3.809 123.689 119.800 0.133 0.000 2.303 177 Q HA 0.576 4.916 4.340 0.000 0.000 0.257 177 Q C -1.240 174.881 176.000 0.202 0.000 0.941 177 Q CA -0.036 55.874 55.803 0.179 0.000 0.931 177 Q CB 1.196 30.069 28.738 0.224 0.000 1.215 177 Q HN 0.688 nan 8.270 nan 0.000 0.437 178 L N 2.620 123.930 121.223 0.145 0.000 2.350 178 L HA 0.759 5.099 4.340 0.000 0.000 0.275 178 L C -0.233 176.682 176.870 0.074 0.000 1.099 178 L CA -0.883 54.008 54.840 0.085 0.000 0.808 178 L CB 1.353 43.437 42.059 0.042 0.000 1.149 178 L HN 0.784 nan 8.230 nan 0.000 0.442 179 A N 1.790 124.585 122.820 -0.042 0.000 2.466 179 A HA 0.339 4.659 4.320 0.000 0.000 0.291 179 A C -1.037 176.470 177.584 -0.128 0.000 1.234 179 A CA -0.565 51.314 52.037 -0.263 0.000 0.752 179 A CB 0.614 19.409 19.000 -0.342 0.000 1.153 179 A HN 0.617 nan 8.150 nan 0.000 0.458 180 D N 1.617 121.949 120.400 -0.113 0.000 2.325 180 D HA 0.323 4.963 4.640 0.000 0.000 0.251 180 D C -0.559 175.643 176.300 -0.163 0.000 1.196 180 D CA 0.498 54.453 54.000 -0.075 0.000 0.866 180 D CB 0.270 41.115 40.800 0.075 0.000 1.101 180 D HN 0.530 nan 8.370 nan 0.000 0.476 181 H N 3.066 121.756 119.070 -0.632 0.000 2.594 181 H HA 0.263 4.820 4.556 0.000 0.000 0.304 181 H C -0.710 174.172 175.328 -0.744 0.000 1.068 181 H CA -0.226 55.390 56.048 -0.721 0.000 1.308 181 H CB 0.245 29.172 29.762 -1.391 0.000 1.409 181 H HN 0.310 nan 8.280 nan 0.000 0.460 182 Y N 1.985 122.224 120.300 -0.101 0.000 2.334 182 Y HA 0.288 4.838 4.550 0.001 0.000 0.336 182 Y C 0.276 176.174 175.900 -0.002 0.000 0.960 182 Y CA -0.563 57.530 58.100 -0.011 0.000 1.164 182 Y CB 1.301 39.810 38.460 0.081 0.000 1.155 182 Y HN 0.548 nan 8.280 nan 0.000 0.478 183 Q N 3.978 123.852 119.800 0.122 0.000 2.372 183 Q HA 0.460 4.800 4.340 0.000 0.000 0.273 183 Q C -1.610 174.462 176.000 0.120 0.000 1.078 183 Q CA -0.951 54.933 55.803 0.135 0.000 0.806 183 Q CB 2.474 31.326 28.738 0.190 0.000 1.332 183 Q HN 0.780 nan 8.270 nan 0.000 0.435 184 Q N 3.566 123.430 119.800 0.106 0.000 2.347 184 Q HA 0.493 4.833 4.340 0.000 0.000 0.271 184 Q C -1.636 174.401 176.000 0.061 0.000 1.064 184 Q CA -0.705 55.132 55.803 0.056 0.000 0.800 184 Q CB 1.996 30.765 28.738 0.052 0.000 1.304 184 Q HN 0.723 nan 8.270 nan 0.000 0.438 185 N N 2.287 120.965 118.700 -0.037 0.000 2.296 185 N HA 0.455 5.195 4.740 0.000 0.000 0.294 185 N C -1.399 174.083 175.510 -0.046 0.000 1.033 185 N CA -0.325 52.721 53.050 -0.006 0.000 0.839 185 N CB 2.325 40.730 38.487 -0.137 0.000 1.395 185 N HN 0.791 nan 8.380 nan 0.000 0.479 186 T N -1.474 113.193 114.554 0.188 0.000 2.912 186 T HA 0.492 4.842 4.350 0.000 0.000 0.299 186 T C -3.096 171.831 174.700 0.378 0.000 1.052 186 T CA -2.016 60.220 62.100 0.225 0.000 0.996 186 T CB 2.332 71.279 68.868 0.132 0.000 1.070 186 T HN 0.143 nan 8.240 nan 0.000 0.465 187 P HA 0.349 nan 4.420 nan 0.000 0.271 187 P C 0.514 177.928 177.300 0.189 0.000 1.216 187 P CA -0.496 62.771 63.100 0.279 0.000 0.776 187 P CB 0.920 32.739 31.700 0.198 0.000 0.881 188 I N 0.710 121.374 120.570 0.156 0.000 2.480 188 I HA 0.027 4.197 4.170 0.000 0.000 0.251 188 I C 1.653 177.818 176.117 0.080 0.000 1.124 188 I CA 0.927 62.292 61.300 0.109 0.000 1.444 188 I CB -0.483 37.570 38.000 0.089 0.000 1.098 188 I HN 0.423 nan 8.210 nan 0.000 0.428 189 G N -0.167 108.676 108.800 0.071 0.000 2.557 189 G HA2 0.118 4.079 3.960 0.000 0.000 0.292 189 G HA3 0.118 4.079 3.960 0.000 0.000 0.292 189 G C -0.117 174.812 174.900 0.049 0.000 1.237 189 G CA -0.248 44.882 45.100 0.050 0.000 0.978 189 G HN 0.122 nan 8.290 nan 0.000 0.498 190 D N -0.525 119.896 120.400 0.035 0.000 2.433 190 D HA 0.135 4.776 4.640 0.000 0.000 0.211 190 D C 1.411 177.725 176.300 0.023 0.000 1.114 190 D CA 0.033 54.052 54.000 0.032 0.000 0.837 190 D CB 0.799 41.615 40.800 0.027 0.000 0.984 190 D HN 0.412 nan 8.370 nan 0.000 0.505 191 G N 2.177 110.987 108.800 0.017 0.000 2.634 191 G HA2 0.332 4.293 3.960 0.000 0.000 0.255 191 G HA3 0.332 4.293 3.960 0.000 0.000 0.255 191 G C -2.201 172.702 174.900 0.004 0.000 1.205 191 G CA -0.675 44.428 45.100 0.006 0.000 0.884 191 G HN -0.085 nan 8.290 nan 0.000 0.549 192 P HA 0.279 nan 4.420 nan 0.000 0.271 192 P C -0.033 177.254 177.300 -0.022 0.000 1.216 192 P CA -0.171 62.925 63.100 -0.006 0.000 0.771 192 P CB 1.187 32.878 31.700 -0.014 0.000 0.864 193 V N 0.801 120.710 119.914 -0.008 0.000 3.113 193 V HA 0.570 4.690 4.120 0.000 0.000 0.316 193 V C -0.542 175.548 176.094 -0.008 0.000 1.125 193 V CA -1.279 60.998 62.300 -0.038 0.000 1.026 193 V CB 1.765 33.570 31.823 -0.029 0.000 1.080 193 V HN 0.255 nan 8.190 nan 0.000 0.444 194 L N 2.515 123.717 121.223 -0.034 0.000 2.264 194 L HA 0.513 4.854 4.340 0.000 0.000 0.289 194 L C -0.532 176.375 176.870 0.063 0.000 1.044 194 L CA -0.323 54.494 54.840 -0.037 0.000 0.807 194 L CB 1.257 43.239 42.059 -0.127 0.000 1.192 194 L HN 0.496 nan 8.230 nan 0.000 0.425 195 L N 5.995 127.237 121.223 0.031 0.000 2.282 195 L HA 0.512 4.853 4.340 0.000 0.000 0.288 195 L C -1.981 174.903 176.870 0.023 0.000 1.033 195 L CA -1.707 53.157 54.840 0.040 0.000 0.807 195 L CB 1.641 43.715 42.059 0.024 0.000 1.209 195 L HN 0.397 nan 8.230 nan 0.000 0.423 196 P HA 0.258 nan 4.420 nan 0.000 0.282 196 P C -1.140 176.309 177.300 0.249 0.000 1.259 196 P CA -0.656 62.552 63.100 0.180 0.000 0.826 196 P CB 1.378 33.184 31.700 0.177 0.000 1.064 197 D N 0.624 121.269 120.400 0.409 0.000 2.358 197 D HA 0.119 4.760 4.640 0.000 0.000 0.244 197 D C 0.338 176.779 176.300 0.235 0.000 1.163 197 D CA 0.145 54.299 54.000 0.257 0.000 0.945 197 D CB 0.131 41.099 40.800 0.280 0.000 1.152 197 D HN 0.249 nan 8.370 nan 0.000 0.451 198 N N 1.617 120.450 118.700 0.222 0.000 2.458 198 N HA 0.076 4.816 4.740 0.000 0.000 0.258 198 N C 0.222 175.925 175.510 0.322 0.000 1.219 198 N CA 0.417 53.626 53.050 0.264 0.000 0.902 198 N CB 0.309 38.916 38.487 0.200 0.000 1.076 198 N HN 0.506 nan 8.380 nan 0.000 0.455 199 H N -0.930 118.212 119.070 0.121 0.000 2.917 199 H HA 0.410 4.966 4.556 0.000 0.000 0.269 199 H C -1.337 174.063 175.328 0.120 0.000 1.488 199 H CA -0.854 55.232 56.048 0.063 0.000 1.173 199 H CB 0.604 30.313 29.762 -0.088 0.000 1.868 199 H HN 0.548 nan 8.280 nan 0.000 0.600 200 Y N -0.582 119.510 120.300 -0.347 0.000 2.644 200 Y HA 0.709 5.259 4.550 0.000 0.000 0.338 200 Y C -1.752 173.906 175.900 -0.404 0.000 1.119 200 Y CA -1.488 56.298 58.100 -0.524 0.000 1.060 200 Y CB 1.592 39.596 38.460 -0.760 0.000 1.294 200 Y HN 0.502 nan 8.280 nan 0.000 0.472 201 L N 2.652 123.735 121.223 -0.233 0.000 2.305 201 L HA 0.486 4.826 4.340 0.000 0.000 0.284 201 L C -0.129 176.693 176.870 -0.080 0.000 1.013 201 L CA -0.925 53.784 54.840 -0.217 0.000 0.819 201 L CB 1.922 43.863 42.059 -0.196 0.000 1.227 201 L HN 0.796 nan 8.230 nan 0.000 0.417 202 S N 2.213 117.885 115.700 -0.046 0.000 2.465 202 S HA 0.496 4.966 4.470 0.000 0.000 0.279 202 S C -0.033 174.561 174.600 -0.010 0.000 1.201 202 S CA -0.441 57.771 58.200 0.020 0.000 1.053 202 S CB 0.402 63.631 63.200 0.048 0.000 0.953 202 S HN 0.677 nan 8.310 nan 0.000 0.488 203 T N 3.043 117.599 114.554 0.003 0.000 2.848 203 T HA 0.606 4.956 4.350 0.000 0.000 0.285 203 T C -1.001 173.750 174.700 0.084 0.000 0.995 203 T CA -0.884 61.233 62.100 0.027 0.000 0.970 203 T CB 1.385 70.238 68.868 -0.024 0.000 0.976 203 T HN 0.633 nan 8.240 nan 0.000 0.441 204 Q N 1.545 121.416 119.800 0.119 0.000 2.347 204 Q HA 0.672 5.012 4.340 0.000 0.000 0.271 204 Q C -1.259 174.821 176.000 0.134 0.000 1.064 204 Q CA -1.029 54.859 55.803 0.143 0.000 0.800 204 Q CB 2.741 31.569 28.738 0.151 0.000 1.304 204 Q HN 0.783 nan 8.270 nan 0.000 0.438 205 S N 0.856 116.631 115.700 0.125 0.000 2.571 205 S HA 0.750 5.220 4.470 0.000 0.000 0.284 205 S C -1.318 173.306 174.600 0.041 0.000 1.128 205 S CA -0.760 57.452 58.200 0.020 0.000 0.970 205 S CB 1.788 64.878 63.200 -0.182 0.000 1.039 205 S HN 0.652 nan 8.310 nan 0.000 0.485 206 A N 3.611 126.432 122.820 0.001 0.000 2.304 206 A HA 0.754 5.074 4.320 0.000 0.000 0.314 206 A C -0.696 176.861 177.584 -0.045 0.000 1.187 206 A CA -0.633 51.408 52.037 0.007 0.000 0.810 206 A CB 0.426 19.445 19.000 0.031 0.000 1.183 206 A HN 0.795 nan 8.150 nan 0.000 0.487 207 L N 2.599 123.767 121.223 -0.092 0.000 2.307 207 L HA 0.709 5.049 4.340 0.000 0.000 0.282 207 L C 0.552 177.407 176.870 -0.026 0.000 1.051 207 L CA -0.305 54.419 54.840 -0.193 0.000 0.804 207 L CB 1.596 43.277 42.059 -0.630 0.000 1.197 207 L HN 0.928 nan 8.230 nan 0.000 0.431 208 S N 1.818 117.579 115.700 0.102 0.000 2.752 208 S HA 0.679 5.150 4.470 0.000 0.000 0.284 208 S C -1.268 173.420 174.600 0.147 0.000 1.189 208 S CA -1.128 57.183 58.200 0.186 0.000 0.835 208 S CB 2.643 65.891 63.200 0.081 0.000 1.192 208 S HN 0.378 nan 8.310 nan 0.000 0.506 209 K N 0.860 121.305 120.400 0.075 0.000 2.328 209 K HA 0.496 4.817 4.320 0.000 0.000 0.246 209 K C -1.632 175.075 176.600 0.178 0.000 0.955 209 K CA -0.549 55.767 56.287 0.048 0.000 0.817 209 K CB 1.730 34.211 32.500 -0.032 0.000 1.208 209 K HN 0.796 nan 8.250 nan 0.000 0.432 210 D N 3.279 123.917 120.400 0.397 0.000 2.316 210 D HA 0.133 4.773 4.640 0.000 0.000 0.245 210 D C -1.441 174.885 176.300 0.044 0.000 1.171 210 D CA -2.039 52.026 54.000 0.109 0.000 0.856 210 D CB 1.201 41.974 40.800 -0.045 0.000 1.090 210 D HN 0.086 nan 8.370 nan 0.000 0.476 211 P HA -0.083 nan 4.420 nan 0.000 0.222 211 P C 0.031 177.314 177.300 -0.028 0.000 1.147 211 P CA 0.878 63.981 63.100 0.005 0.000 0.790 211 P CB 0.231 31.932 31.700 0.002 0.000 0.780 212 N N -0.587 118.079 118.700 -0.057 0.000 2.268 212 N HA 0.045 4.785 4.740 0.000 0.000 0.204 212 N C 0.104 175.542 175.510 -0.120 0.000 1.124 212 N CA -0.156 52.851 53.050 -0.072 0.000 0.838 212 N CB 0.027 38.478 38.487 -0.061 0.000 0.994 212 N HN 0.046 nan 8.380 nan 0.000 0.489 213 E N 1.045 121.124 120.200 -0.202 0.000 2.115 213 E HA 0.175 4.525 4.350 0.000 0.000 0.282 213 E C 0.117 176.578 176.600 -0.231 0.000 0.987 213 E CA -0.218 55.982 56.400 -0.333 0.000 0.797 213 E CB 0.840 30.057 29.700 -0.805 0.000 1.086 213 E HN -0.053 nan 8.360 nan 0.000 0.397 214 K N 2.496 122.820 120.400 -0.126 0.000 2.305 214 K HA 0.146 4.466 4.320 0.000 0.000 0.199 214 K C 0.255 176.852 176.600 -0.004 0.000 1.047 214 K CA 0.304 56.563 56.287 -0.046 0.000 0.976 214 K CB 0.223 32.706 32.500 -0.029 0.000 0.765 214 K HN 0.295 nan 8.250 nan 0.000 0.474 215 R N 1.184 121.671 120.500 -0.021 0.000 2.637 215 R HA 0.063 4.403 4.340 0.000 0.000 0.269 215 R C -0.281 176.140 176.300 0.202 0.000 1.089 215 R CA -0.383 55.759 56.100 0.069 0.000 1.177 215 R CB 0.286 30.622 30.300 0.061 0.000 1.091 215 R HN -0.042 nan 8.270 nan 0.000 0.540 216 D N 1.677 122.235 120.400 0.263 0.000 2.371 216 D HA 0.026 4.666 4.640 0.000 0.000 0.256 216 D C -0.595 176.031 176.300 0.543 0.000 1.193 216 D CA 0.551 54.794 54.000 0.405 0.000 0.881 216 D CB 0.315 41.337 40.800 0.370 0.000 1.143 216 D HN 0.531 nan 8.370 nan 0.000 0.473 217 H N 1.521 120.654 119.070 0.106 0.000 2.948 217 H HA 0.532 5.088 4.556 0.000 0.000 0.315 217 H C -1.652 173.099 175.328 -0.962 0.000 1.360 217 H CA -1.143 54.706 56.048 -0.330 0.000 1.125 217 H CB 0.861 30.527 29.762 -0.161 0.000 1.844 217 H HN 0.428 nan 8.280 nan 0.000 0.529 218 M N 2.077 121.074 119.600 -1.005 0.000 2.322 218 M HA 0.463 4.943 4.480 0.000 0.000 0.286 218 M C -2.086 174.105 176.300 -0.181 0.000 1.111 218 M CA -0.722 54.166 55.300 -0.686 0.000 0.941 218 M CB 2.142 34.297 32.600 -0.742 0.000 1.671 218 M HN 0.369 nan 8.290 nan 0.000 0.470 219 V N 4.933 124.799 119.914 -0.080 0.000 2.472 219 V HA 0.636 4.756 4.120 0.000 0.000 0.290 219 V C -0.910 175.181 176.094 -0.006 0.000 1.037 219 V CA -0.685 61.598 62.300 -0.029 0.000 0.908 219 V CB 1.550 33.370 31.823 -0.005 0.000 0.985 219 V HN 0.774 nan 8.190 nan 0.000 0.454 220 L N 5.926 127.143 121.223 -0.009 0.000 2.410 220 L HA 0.704 5.044 4.340 0.000 0.000 0.270 220 L C -1.427 175.410 176.870 -0.056 0.000 0.983 220 L CA -0.359 54.485 54.840 0.007 0.000 0.822 220 L CB 1.727 43.879 42.059 0.154 0.000 1.285 220 L HN 0.538 nan 8.230 nan 0.000 0.409 221 L N 3.930 125.109 121.223 -0.074 0.000 2.362 221 L HA 0.721 5.061 4.340 0.000 0.000 0.275 221 L C -0.807 175.983 176.870 -0.133 0.000 0.998 221 L CA -0.020 54.741 54.840 -0.131 0.000 0.820 221 L CB 1.820 43.808 42.059 -0.118 0.000 1.270 221 L HN 0.715 nan 8.230 nan 0.000 0.415 222 E N 4.035 124.113 120.200 -0.203 0.000 2.288 222 E HA 0.640 4.991 4.350 0.000 0.000 0.268 222 E C -1.541 174.906 176.600 -0.254 0.000 0.885 222 E CA -0.495 55.825 56.400 -0.134 0.000 0.767 222 E CB 2.652 32.309 29.700 -0.072 0.000 1.220 222 E HN 0.398 nan 8.360 nan 0.000 0.427 223 F N 0.261 120.213 119.950 0.004 0.000 2.507 223 F HA 0.670 5.197 4.527 0.000 0.000 0.325 223 F C -0.385 175.413 175.800 -0.003 0.000 1.116 223 F CA -0.844 57.164 58.000 0.013 0.000 0.930 223 F CB 2.193 41.202 39.000 0.016 0.000 1.146 223 F HN 0.260 nan 8.300 nan 0.000 0.447 224 V N 2.163 122.186 119.914 0.182 0.000 2.623 224 V HA 0.635 4.756 4.120 0.000 0.000 0.304 224 V C -0.738 175.371 176.094 0.024 0.000 1.054 224 V CA -0.656 61.679 62.300 0.058 0.000 0.882 224 V CB 2.136 33.956 31.823 -0.005 0.000 1.002 224 V HN 0.776 nan 8.190 nan 0.000 0.424 225 T N 3.422 117.943 114.554 -0.054 0.000 2.928 225 T HA 0.694 5.044 4.350 0.000 0.000 0.296 225 T C 0.008 174.546 174.700 -0.270 0.000 1.000 225 T CA -0.274 61.750 62.100 -0.127 0.000 0.989 225 T CB 1.763 70.585 68.868 -0.077 0.000 1.005 225 T HN 1.002 nan 8.240 nan 0.000 0.442 226 A N 2.442 124.993 122.820 -0.449 0.000 2.371 226 A HA 0.882 5.202 4.320 0.000 0.000 0.257 226 A C 0.311 177.601 177.584 -0.489 0.000 1.089 226 A CA -0.255 51.423 52.037 -0.598 0.000 0.794 226 A CB 0.130 18.413 19.000 -1.194 0.000 1.029 226 A HN 1.257 nan 8.150 nan 0.000 0.488 227 A N -0.311 122.140 122.820 -0.615 0.000 2.599 227 A HA 0.788 5.108 4.320 0.000 0.000 0.290 227 A C 0.504 177.717 177.584 -0.617 0.000 1.101 227 A CA 0.024 51.700 52.037 -0.602 0.000 0.674 227 A CB 0.428 19.017 19.000 -0.685 0.000 1.277 227 A HN 2.631 nan 8.150 nan 0.000 0.419 228 G N -1.164 107.477 108.800 -0.266 0.000 2.184 228 G HA2 -0.076 3.885 3.960 0.000 0.000 0.206 228 G HA3 -0.076 3.885 3.960 0.000 0.000 0.206 228 G C -0.134 174.784 174.900 0.030 0.000 0.995 228 G CA 0.180 45.269 45.100 -0.019 0.000 0.651 228 G HN 1.019 nan 8.290 nan 0.000 0.511 229 I N 1.562 122.103 120.570 -0.049 0.000 2.465 229 I HA 0.518 4.689 4.170 0.000 0.000 0.291 229 I C 1.006 177.122 176.117 -0.002 0.000 1.014 229 I CA -0.041 61.185 61.300 -0.122 0.000 1.093 229 I CB 2.294 40.026 38.000 -0.447 0.000 1.267 229 I HN 0.178 nan 8.210 nan 0.000 0.431 230 T N 0.196 114.758 114.554 0.012 0.000 3.170 230 T HA 0.210 4.561 4.350 0.000 0.000 0.288 230 T C 0.328 175.065 174.700 0.061 0.000 0.992 230 T CA -0.324 61.802 62.100 0.043 0.000 0.909 230 T CB -0.364 68.514 68.868 0.017 0.000 1.133 230 T HN 0.629 nan 8.240 nan 0.000 0.530 231 H N 0.000 119.112 119.070 0.071 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 56.088 56.048 0.067 0.000 1.023 231 H CB 0.000 29.794 29.762 0.053 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496