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 3dku_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFKPHVTVAC VVHAEGKFLV VEETINGKAL WNQPAGHLEA DETLVEAAAR DATA SEQUENCE ELWEETGISA QPQHFIRMHQ WIAPDKTPFL RFLFAIELEQ ICPTQPHDSD DATA SEQUENCE IDCCRWVSAE EILQASNLRS PLVAESIRCY QSGQRYPLEM IGDFNWPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.124 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 F N 5.246 125.202 119.950 0.011 0.000 2.467 2 F HA 0.517 5.045 4.527 0.003 0.000 0.362 2 F C -0.399 175.414 175.800 0.022 0.000 1.090 2 F CA 0.523 58.530 58.000 0.012 0.000 1.202 2 F CB 0.496 39.501 39.000 0.008 0.000 1.113 2 F HN 0.422 nan 8.300 nan 0.000 0.541 3 K N 8.005 127.977 120.400 -0.712 0.000 2.541 3 K HA 0.376 4.698 4.320 0.003 0.000 0.250 3 K C -2.606 173.514 176.600 -0.801 0.000 0.950 3 K CA -1.802 54.132 56.287 -0.588 0.000 0.805 3 K CB 1.910 34.263 32.500 -0.245 0.000 1.166 3 K HN 0.409 nan 8.250 nan 0.000 0.430 4 P HA 0.152 nan 4.420 nan 0.000 0.278 4 P C -0.781 176.504 177.300 -0.025 0.000 1.258 4 P CA -0.390 62.500 63.100 -0.350 0.000 0.811 4 P CB 0.634 32.266 31.700 -0.113 0.000 1.063 5 H N -0.699 118.275 119.070 -0.160 0.000 2.764 5 H HA 0.220 4.778 4.556 0.003 0.000 0.341 5 H C -0.243 175.227 175.328 0.237 0.000 1.072 5 H CA -0.697 55.375 56.048 0.040 0.000 1.444 5 H CB 0.748 30.525 29.762 0.025 0.000 1.458 5 H HN 0.080 nan 8.280 nan 0.000 0.572 6 V N 4.134 124.270 119.914 0.370 0.000 2.347 6 V HA 0.163 4.285 4.120 0.003 0.000 0.280 6 V C 0.483 176.811 176.094 0.390 0.000 1.021 6 V CA -0.502 62.035 62.300 0.394 0.000 0.847 6 V CB 1.342 33.350 31.823 0.309 0.000 0.990 6 V HN 0.905 nan 8.190 nan 0.000 0.444 7 T N 2.155 116.951 114.554 0.404 0.000 2.930 7 T HA 0.862 5.214 4.350 0.003 0.000 0.290 7 T C -0.493 174.397 174.700 0.318 0.000 1.052 7 T CA -0.746 61.500 62.100 0.242 0.000 1.017 7 T CB 1.999 70.879 68.868 0.020 0.000 1.137 7 T HN 0.678 nan 8.240 nan 0.000 0.511 8 V N -1.619 118.439 119.914 0.240 0.000 2.864 8 V HA 1.033 5.155 4.120 0.003 0.000 0.314 8 V C -0.242 175.991 176.094 0.233 0.000 1.073 8 V CA -1.143 61.360 62.300 0.338 0.000 0.956 8 V CB 0.841 32.865 31.823 0.336 0.000 1.023 8 V HN 1.559 nan 8.190 nan 0.000 0.435 9 A N 1.539 124.538 122.820 0.298 0.000 2.587 9 A HA 0.855 5.177 4.320 0.003 0.000 0.293 9 A C -1.019 176.731 177.584 0.277 0.000 1.087 9 A CA -0.464 51.691 52.037 0.197 0.000 0.692 9 A CB 1.846 20.901 19.000 0.091 0.000 1.291 9 A HN 1.199 nan 8.150 nan 0.000 0.407 10 C N 0.988 120.402 119.300 0.190 0.000 2.396 10 C HA 0.580 5.042 4.460 0.003 0.000 0.321 10 C C -0.042 175.045 174.990 0.161 0.000 1.233 10 C CA -0.605 58.543 59.018 0.218 0.000 1.440 10 C CB 0.813 28.650 27.740 0.161 0.000 2.110 10 C HN 0.616 nan 8.230 nan 0.000 0.473 11 V N 4.849 124.893 119.914 0.216 0.000 2.387 11 V HA 0.201 4.323 4.120 0.003 0.000 0.260 11 V C 0.135 176.373 176.094 0.240 0.000 1.054 11 V CA 0.089 62.516 62.300 0.212 0.000 0.967 11 V CB 0.651 32.639 31.823 0.274 0.000 1.036 11 V HN 0.692 nan 8.190 nan 0.000 0.481 12 V N 5.477 125.494 119.914 0.172 0.000 2.350 12 V HA 0.394 4.516 4.120 0.003 0.000 0.276 12 V C -0.272 175.917 176.094 0.158 0.000 1.028 12 V CA -0.531 61.862 62.300 0.155 0.000 0.860 12 V CB 1.088 32.937 31.823 0.043 0.000 0.990 12 V HN 0.935 nan 8.190 nan 0.000 0.453 13 H N 3.203 122.283 119.070 0.016 0.000 2.572 13 H HA 0.843 5.401 4.556 0.003 0.000 0.359 13 H C -0.478 174.812 175.328 -0.064 0.000 1.134 13 H CA 0.016 55.910 56.048 -0.257 0.000 1.187 13 H CB 1.916 31.303 29.762 -0.624 0.000 1.597 13 H HN 0.877 nan 8.280 nan 0.000 0.524 14 A N 3.671 125.992 122.820 -0.832 0.000 2.500 14 A HA 0.368 4.690 4.320 0.003 0.000 0.291 14 A C -0.850 176.356 177.584 -0.630 0.000 1.048 14 A CA -0.393 51.327 52.037 -0.530 0.000 0.791 14 A CB 0.315 19.031 19.000 -0.473 0.000 1.309 14 A HN 1.041 nan 8.150 nan 0.000 0.397 15 E N 1.625 121.605 120.200 -0.367 0.000 2.173 15 E HA -0.110 4.242 4.350 0.003 0.000 0.160 15 E C 1.024 177.491 176.600 -0.223 0.000 1.581 15 E CA 1.096 57.363 56.400 -0.222 0.000 0.618 15 E CB -1.831 27.754 29.700 -0.192 0.000 1.049 15 E HN 2.582 nan 8.360 nan 0.000 0.311 16 G N 0.245 108.947 108.800 -0.164 0.000 2.199 16 G HA2 -0.312 3.650 3.960 0.003 0.000 0.254 16 G HA3 -0.312 3.650 3.960 0.003 0.000 0.254 16 G C 0.096 174.927 174.900 -0.116 0.000 0.982 16 G CA 0.600 45.661 45.100 -0.064 0.000 0.632 16 G HN 0.411 nan 8.290 nan 0.000 0.529 17 K N -0.525 119.614 120.400 -0.435 0.000 2.426 17 K HA 0.736 5.058 4.320 0.003 0.000 0.251 17 K C -1.170 175.231 176.600 -0.332 0.000 0.941 17 K CA -0.709 55.466 56.287 -0.186 0.000 0.808 17 K CB 1.636 34.145 32.500 0.015 0.000 1.265 17 K HN 0.063 nan 8.250 nan 0.000 0.432 18 F N 1.174 121.196 119.950 0.119 0.000 2.469 18 F HA 0.382 4.910 4.527 0.002 0.000 0.332 18 F C 0.235 175.899 175.800 -0.226 0.000 1.103 18 F CA -1.211 56.798 58.000 0.014 0.000 0.979 18 F CB 1.310 40.287 39.000 -0.038 0.000 1.137 18 F HN 0.210 nan 8.300 nan 0.000 0.463 19 L N 4.474 125.457 121.223 -0.399 0.000 2.281 19 L HA 0.653 4.995 4.340 0.003 0.000 0.285 19 L C -0.901 175.683 176.870 -0.478 0.000 1.074 19 L CA -0.133 54.144 54.840 -0.939 0.000 0.817 19 L CB 0.782 42.014 42.059 -1.379 0.000 1.168 19 L HN 0.497 nan 8.230 nan 0.000 0.434 20 V N 6.015 125.629 119.914 -0.500 0.000 2.960 20 V HA 0.785 4.907 4.120 0.003 0.000 0.315 20 V C -0.783 175.058 176.094 -0.422 0.000 1.087 20 V CA -0.203 61.866 62.300 -0.385 0.000 0.982 20 V CB 2.609 34.178 31.823 -0.424 0.000 1.039 20 V HN 0.740 nan 8.190 nan 0.000 0.437 21 V N 2.067 121.806 119.914 -0.291 0.000 2.914 21 V HA 0.731 4.853 4.120 0.003 0.000 0.314 21 V C -0.668 175.343 176.094 -0.138 0.000 1.084 21 V CA -0.738 61.419 62.300 -0.238 0.000 0.963 21 V CB 1.772 33.499 31.823 -0.160 0.000 1.025 21 V HN 0.965 nan 8.190 nan 0.000 0.432 22 E N 1.542 121.687 120.200 -0.092 0.000 2.145 22 E HA 0.559 4.911 4.350 0.003 0.000 0.270 22 E C -0.830 175.810 176.600 0.068 0.000 0.906 22 E CA -0.457 55.991 56.400 0.080 0.000 0.761 22 E CB 1.492 31.255 29.700 0.106 0.000 1.116 22 E HN 0.892 nan 8.360 nan 0.000 0.408 23 E N 2.143 122.402 120.200 0.098 0.000 2.277 23 E HA 0.372 4.724 4.350 0.003 0.000 0.266 23 E C -1.114 175.529 176.600 0.071 0.000 0.901 23 E CA -0.976 55.465 56.400 0.067 0.000 0.782 23 E CB 2.203 31.939 29.700 0.060 0.000 1.228 23 E HN 0.252 nan 8.360 nan 0.000 0.424 24 T N 1.950 116.536 114.554 0.054 0.000 2.767 24 T HA 0.301 4.653 4.350 0.003 0.000 0.284 24 T C 0.164 174.890 174.700 0.044 0.000 0.973 24 T CA -0.202 61.925 62.100 0.046 0.000 0.996 24 T CB 0.724 69.615 68.868 0.037 0.000 0.927 24 T HN 0.328 nan 8.240 nan 0.000 0.456 25 I N 2.904 123.499 120.570 0.041 0.000 3.904 25 I HA 0.273 4.445 4.170 0.003 0.000 0.235 25 I C 0.874 177.013 176.117 0.037 0.000 1.062 25 I CA 0.367 61.694 61.300 0.046 0.000 1.574 25 I CB 0.245 38.279 38.000 0.056 0.000 1.503 25 I HN 0.532 nan 8.210 nan 0.000 0.463 26 N N 0.356 119.074 118.700 0.030 0.000 2.761 26 N HA 0.409 5.151 4.740 0.003 0.000 0.317 26 N C 0.312 175.833 175.510 0.017 0.000 1.546 26 N CA 0.558 53.623 53.050 0.024 0.000 1.015 26 N CB 0.690 39.192 38.487 0.024 0.000 1.343 26 N HN 0.536 nan 8.380 nan 0.000 0.504 27 G N 0.775 109.585 108.800 0.018 0.000 2.176 27 G HA2 -0.313 3.649 3.960 0.003 0.000 0.253 27 G HA3 -0.313 3.649 3.960 0.003 0.000 0.253 27 G C 0.124 175.030 174.900 0.010 0.000 0.979 27 G CA -0.073 45.035 45.100 0.013 0.000 0.641 27 G HN 0.385 nan 8.290 nan 0.000 0.530 28 K N 0.781 121.187 120.400 0.011 0.000 2.265 28 K HA 0.723 5.045 4.320 0.003 0.000 0.267 28 K C 0.496 177.101 176.600 0.009 0.000 0.994 28 K CA -0.007 56.280 56.287 0.000 0.000 0.860 28 K CB 1.118 33.614 32.500 -0.008 0.000 1.099 28 K HN 0.546 nan 8.250 nan 0.000 0.448 29 A N 4.508 127.332 122.820 0.006 0.000 2.404 29 A HA 0.405 4.727 4.320 0.003 0.000 0.273 29 A C -1.044 176.545 177.584 0.009 0.000 1.144 29 A CA -0.194 51.864 52.037 0.036 0.000 0.806 29 A CB 0.004 19.039 19.000 0.059 0.000 1.080 29 A HN 0.539 nan 8.150 nan 0.000 0.509 30 L N 2.245 123.512 121.223 0.074 0.000 2.388 30 L HA 0.646 4.988 4.340 0.003 0.000 0.264 30 L C -1.128 175.906 176.870 0.274 0.000 0.998 30 L CA -0.319 54.553 54.840 0.054 0.000 0.817 30 L CB 1.665 43.743 42.059 0.031 0.000 1.338 30 L HN 0.768 nan 8.230 nan 0.000 0.414 31 W N 1.866 123.141 121.300 -0.042 0.000 2.496 31 W HA 0.595 5.256 4.660 0.001 0.000 0.327 31 W C 0.155 176.633 176.519 -0.069 0.000 1.086 31 W CA -0.683 56.627 57.345 -0.058 0.000 1.222 31 W CB 1.151 30.574 29.460 -0.063 0.000 1.304 31 W HN 0.429 nan 8.180 nan 0.000 0.547 32 N N 0.343 119.121 118.700 0.129 0.000 2.732 32 N HA 0.280 5.021 4.740 0.003 0.000 0.259 32 N C -1.117 174.373 175.510 -0.033 0.000 1.402 32 N CA -0.691 52.375 53.050 0.026 0.000 0.829 32 N CB 1.291 39.783 38.487 0.009 0.000 1.495 32 N HN 0.242 nan 8.380 nan 0.000 0.511 33 Q N 0.513 120.284 119.800 -0.048 0.000 2.454 33 Q HA 0.328 4.670 4.340 0.003 0.000 0.247 33 Q C -2.163 173.810 176.000 -0.046 0.000 1.028 33 Q CA -0.937 54.834 55.803 -0.054 0.000 0.910 33 Q CB 0.185 28.909 28.738 -0.023 0.000 1.276 33 Q HN 0.385 nan 8.270 nan 0.000 0.489 34 P HA 0.061 nan 4.420 nan 0.000 0.260 34 P C -1.449 175.859 177.300 0.013 0.000 1.207 34 P CA 0.408 63.489 63.100 -0.033 0.000 0.780 34 P CB 0.451 32.129 31.700 -0.037 0.000 0.789 35 A N 3.314 126.141 122.820 0.012 0.000 2.437 35 A HA 0.995 5.317 4.320 0.003 0.000 0.288 35 A C -0.087 177.509 177.584 0.019 0.000 1.201 35 A CA -0.351 51.695 52.037 0.015 0.000 0.795 35 A CB 1.789 20.769 19.000 -0.033 0.000 1.359 35 A HN 0.590 nan 8.150 nan 0.000 0.435 36 G N -1.287 107.500 108.800 -0.022 0.000 2.338 36 G HA2 0.502 4.464 3.960 0.003 0.000 0.295 36 G HA3 0.502 4.464 3.960 0.003 0.000 0.295 36 G C -1.813 173.052 174.900 -0.058 0.000 1.461 36 G CA -0.908 44.194 45.100 0.002 0.000 0.817 36 G HN 0.985 nan 8.290 nan 0.000 0.556 37 H N -0.622 118.539 119.070 0.152 0.000 2.525 37 H HA 0.555 5.113 4.556 0.003 0.000 0.339 37 H C 0.521 175.935 175.328 0.144 0.000 1.109 37 H CA -0.502 55.653 56.048 0.179 0.000 1.352 37 H CB 1.648 31.518 29.762 0.179 0.000 1.461 37 H HN 0.515 nan 8.280 nan 0.000 0.533 38 L N 2.036 123.409 121.223 0.250 0.000 2.453 38 L HA 0.140 4.482 4.340 0.003 0.000 0.272 38 L C -0.003 176.952 176.870 0.143 0.000 1.182 38 L CA 0.385 55.326 54.840 0.169 0.000 0.858 38 L CB 0.201 42.348 42.059 0.146 0.000 1.120 38 L HN 0.690 nan 8.230 nan 0.000 0.474 39 E N 2.829 123.094 120.200 0.108 0.000 2.264 39 E HA 0.659 5.011 4.350 0.003 0.000 0.260 39 E C -0.652 175.991 176.600 0.071 0.000 0.961 39 E CA -1.135 55.311 56.400 0.077 0.000 0.834 39 E CB 1.293 31.028 29.700 0.059 0.000 1.230 39 E HN 0.843 nan 8.360 nan 0.000 0.412 40 A N 1.433 124.277 122.820 0.039 0.000 2.483 40 A HA 0.070 4.392 4.320 0.003 0.000 0.238 40 A C -0.165 177.429 177.584 0.017 0.000 1.070 40 A CA 0.012 52.068 52.037 0.031 0.000 0.770 40 A CB -0.109 18.888 19.000 -0.006 0.000 1.008 40 A HN 0.774 nan 8.150 nan 0.000 0.497 41 D N -0.288 120.142 120.400 0.050 0.000 2.751 41 D HA -0.145 4.497 4.640 0.003 0.000 0.233 41 D C -0.034 176.380 176.300 0.190 0.000 1.149 41 D CA 1.961 55.961 54.000 -0.001 0.000 0.682 41 D CB -0.935 39.584 40.800 -0.467 0.000 1.068 41 D HN 0.802 nan 8.370 nan 0.000 0.429 42 E N -0.709 119.698 120.200 0.344 0.000 2.248 42 E HA 0.378 4.730 4.350 0.003 0.000 0.267 42 E C -0.523 176.220 176.600 0.237 0.000 0.877 42 E CA -0.519 56.042 56.400 0.269 0.000 0.759 42 E CB 1.553 31.323 29.700 0.117 0.000 1.182 42 E HN -0.083 nan 8.360 nan 0.000 0.418 43 T N 2.971 117.557 114.554 0.053 0.000 2.898 43 T HA 0.138 4.490 4.350 0.003 0.000 0.301 43 T C 1.567 176.152 174.700 -0.190 0.000 1.049 43 T CA -0.057 61.876 62.100 -0.278 0.000 1.095 43 T CB 0.521 69.171 68.868 -0.363 0.000 0.976 43 T HN 0.485 nan 8.240 nan 0.000 0.539 44 L N 3.672 124.744 121.223 -0.252 0.000 2.042 44 L HA -0.131 4.211 4.340 0.003 0.000 0.210 44 L C 2.686 179.439 176.870 -0.196 0.000 1.076 44 L CA 1.462 56.186 54.840 -0.192 0.000 0.749 44 L CB -0.607 41.285 42.059 -0.279 0.000 0.893 44 L HN 0.695 nan 8.230 nan 0.000 0.432 45 V N -3.315 116.444 119.914 -0.259 0.000 2.379 45 V HA -0.208 3.914 4.120 0.003 0.000 0.245 45 V C 2.073 178.007 176.094 -0.266 0.000 1.044 45 V CA 1.458 63.531 62.300 -0.379 0.000 1.036 45 V CB -0.691 30.946 31.823 -0.310 0.000 0.664 45 V HN 0.416 nan 8.190 nan 0.000 0.453 46 E N 1.255 121.354 120.200 -0.168 0.000 2.065 46 E HA -0.237 4.115 4.350 0.003 0.000 0.201 46 E C 2.395 178.956 176.600 -0.067 0.000 1.016 46 E CA 1.968 58.311 56.400 -0.095 0.000 0.818 46 E CB -0.540 29.131 29.700 -0.048 0.000 0.749 46 E HN 0.736 nan 8.360 nan 0.000 0.453 47 A N 1.050 123.839 122.820 -0.053 0.000 1.933 47 A HA -0.155 4.167 4.320 0.003 0.000 0.218 47 A C 2.339 179.922 177.584 -0.002 0.000 1.175 47 A CA 1.812 53.852 52.037 0.005 0.000 0.628 47 A CB -0.703 18.320 19.000 0.038 0.000 0.814 47 A HN 0.328 nan 8.150 nan 0.000 0.444 48 A N -0.030 122.731 122.820 -0.097 0.000 1.858 48 A HA 0.142 4.464 4.320 0.003 0.000 0.216 48 A C 2.558 180.105 177.584 -0.062 0.000 1.190 48 A CA 2.268 54.233 52.037 -0.121 0.000 0.617 48 A CB -1.214 17.505 19.000 -0.468 0.000 0.827 48 A HN 1.126 nan 8.150 nan 0.000 0.443 49 A N -0.320 122.444 122.820 -0.093 0.000 1.892 49 A HA -0.248 4.074 4.320 0.003 0.000 0.218 49 A C 2.307 179.931 177.584 0.066 0.000 1.188 49 A CA 2.075 54.099 52.037 -0.020 0.000 0.631 49 A CB -0.589 18.380 19.000 -0.051 0.000 0.822 49 A HN 0.571 nan 8.150 nan 0.000 0.447 50 R N 0.143 120.679 120.500 0.061 0.000 2.073 50 R HA -0.209 4.133 4.340 0.003 0.000 0.234 50 R C 2.146 178.567 176.300 0.203 0.000 1.134 50 R CA 2.069 58.246 56.100 0.127 0.000 0.952 50 R CB -0.299 30.049 30.300 0.081 0.000 0.850 50 R HN 0.700 nan 8.270 nan 0.000 0.433 51 E N 0.563 120.848 120.200 0.141 0.000 2.208 51 E HA -0.182 4.170 4.350 0.003 0.000 0.193 51 E C 1.901 178.575 176.600 0.122 0.000 0.988 51 E CA 0.895 57.378 56.400 0.137 0.000 0.828 51 E CB -0.620 29.150 29.700 0.116 0.000 0.763 51 E HN 0.364 nan 8.360 nan 0.000 0.478 52 L N -0.564 120.732 121.223 0.122 0.000 2.056 52 L HA 0.033 4.375 4.340 0.003 0.000 0.207 52 L C 2.148 179.095 176.870 0.129 0.000 1.078 52 L CA 1.744 56.644 54.840 0.099 0.000 0.749 52 L CB -0.580 41.534 42.059 0.091 0.000 0.901 52 L HN 0.342 nan 8.230 nan 0.000 0.433 53 W N 0.918 122.245 121.300 0.045 0.000 2.379 53 W HA -0.160 4.502 4.660 0.004 0.000 0.307 53 W C 2.352 178.958 176.519 0.145 0.000 1.200 53 W CA 1.962 59.360 57.345 0.089 0.000 1.297 53 W CB -0.121 29.387 29.460 0.079 0.000 1.140 53 W HN 0.202 nan 8.180 nan 0.000 0.507 54 E N -0.354 119.992 120.200 0.244 0.000 2.160 54 E HA -0.238 4.114 4.350 0.003 0.000 0.195 54 E C 1.819 178.353 176.600 -0.111 0.000 0.991 54 E CA 1.619 58.052 56.400 0.054 0.000 0.810 54 E CB -0.157 29.651 29.700 0.181 0.000 0.742 54 E HN 0.476 nan 8.360 nan 0.000 0.466 55 E N -1.004 119.145 120.200 -0.086 0.000 2.431 55 E HA -0.009 4.343 4.350 0.003 0.000 0.200 55 E C 1.533 178.019 176.600 -0.191 0.000 0.995 55 E CA 1.148 57.481 56.400 -0.111 0.000 0.915 55 E CB 0.826 30.497 29.700 -0.048 0.000 0.930 55 E HN 0.263 nan 8.360 nan 0.000 0.496 56 T N -4.503 109.915 114.554 -0.227 0.000 3.092 56 T HA 0.254 4.606 4.350 0.003 0.000 0.273 56 T C 1.492 176.018 174.700 -0.290 0.000 0.898 56 T CA 0.687 62.643 62.100 -0.239 0.000 0.868 56 T CB 0.865 69.634 68.868 -0.165 0.000 1.228 56 T HN 0.169 nan 8.240 nan 0.000 0.555 57 G N 1.979 110.526 108.800 -0.421 0.000 2.220 57 G HA2 -0.250 3.712 3.960 0.003 0.000 0.269 57 G HA3 -0.250 3.712 3.960 0.003 0.000 0.269 57 G C 0.122 175.020 174.900 -0.003 0.000 0.977 57 G CA 0.328 45.161 45.100 -0.446 0.000 0.634 57 G HN 0.735 nan 8.290 nan 0.000 0.539 58 I N 1.401 122.000 120.570 0.048 0.000 2.710 58 I HA 0.285 4.457 4.170 0.003 0.000 0.286 58 I C 0.817 177.098 176.117 0.274 0.000 1.181 58 I CA 0.580 61.974 61.300 0.158 0.000 1.430 58 I CB 1.247 39.324 38.000 0.129 0.000 1.367 58 I HN 0.087 nan 8.210 nan 0.000 0.577 59 S N 5.271 121.121 115.700 0.249 0.000 2.528 59 S HA 0.751 5.223 4.470 0.003 0.000 0.303 59 S C -0.526 174.145 174.600 0.119 0.000 1.123 59 S CA -0.442 57.885 58.200 0.212 0.000 1.138 59 S CB 0.320 63.619 63.200 0.166 0.000 0.984 59 S HN 0.691 nan 8.310 nan 0.000 0.474 60 A N 4.047 126.927 122.820 0.100 0.000 2.547 60 A HA 0.661 4.983 4.320 0.003 0.000 0.297 60 A C -1.042 176.561 177.584 0.032 0.000 1.056 60 A CA -0.796 51.279 52.037 0.064 0.000 0.688 60 A CB 1.171 20.219 19.000 0.081 0.000 1.282 60 A HN 0.533 nan 8.150 nan 0.000 0.400 61 Q N 2.104 121.905 119.800 0.003 0.000 2.293 61 Q HA 0.348 4.690 4.340 0.003 0.000 0.251 61 Q C -2.223 173.755 176.000 -0.037 0.000 0.930 61 Q CA -1.586 54.195 55.803 -0.037 0.000 0.893 61 Q CB 0.953 29.664 28.738 -0.046 0.000 1.215 61 Q HN 0.555 nan 8.270 nan 0.000 0.425 62 P HA -0.022 nan 4.420 nan 0.000 0.267 62 P C -0.399 176.879 177.300 -0.037 0.000 1.200 62 P CA 0.364 63.429 63.100 -0.059 0.000 0.772 62 P CB 0.838 32.355 31.700 -0.305 0.000 0.855 63 Q N 0.140 119.938 119.800 -0.003 0.000 2.422 63 Q HA 0.114 4.456 4.340 0.003 0.000 0.255 63 Q C 0.186 175.844 176.000 -0.570 0.000 0.864 63 Q CA 0.432 56.082 55.803 -0.255 0.000 0.968 63 Q CB 0.570 29.187 28.738 -0.202 0.000 1.130 63 Q HN 0.616 nan 8.270 nan 0.000 0.556 64 H N -1.142 118.080 119.070 0.252 0.000 2.996 64 H HA 0.199 4.757 4.556 0.003 0.000 0.368 64 H C -1.693 173.896 175.328 0.435 0.000 1.185 64 H CA -0.897 55.313 56.048 0.269 0.000 1.160 64 H CB 1.512 31.355 29.762 0.135 0.000 1.820 64 H HN -0.008 nan 8.280 nan 0.000 0.547 65 F N 3.285 123.445 119.950 0.351 0.000 2.421 65 F HA 0.263 4.792 4.527 0.004 0.000 0.358 65 F C 0.658 176.566 175.800 0.181 0.000 1.115 65 F CA -0.549 57.561 58.000 0.184 0.000 1.160 65 F CB 0.046 39.125 39.000 0.131 0.000 1.123 65 F HN 0.512 nan 8.300 nan 0.000 0.508 66 I N 4.037 124.479 120.570 -0.212 0.000 2.193 66 I HA -0.047 4.125 4.170 0.003 0.000 0.240 66 I C 1.092 176.804 176.117 -0.674 0.000 1.084 66 I CA 0.820 61.960 61.300 -0.267 0.000 1.365 66 I CB -0.205 37.754 38.000 -0.069 0.000 1.064 66 I HN 0.596 nan 8.210 nan 0.000 0.410 67 R N 0.208 120.026 120.500 -1.137 0.000 3.343 67 R HA 0.183 4.525 4.340 0.003 0.000 0.282 67 R C -2.018 173.993 176.300 -0.481 0.000 0.974 67 R CA -0.565 54.913 56.100 -1.036 0.000 0.857 67 R CB 0.855 30.800 30.300 -0.592 0.000 1.322 67 R HN 0.022 nan 8.270 nan 0.000 0.537 68 M N 2.632 122.065 119.600 -0.278 0.000 2.336 68 M HA 0.380 4.862 4.480 0.003 0.000 0.342 68 M C -1.360 174.668 176.300 -0.453 0.000 1.128 68 M CA -0.589 54.519 55.300 -0.320 0.000 1.016 68 M CB 1.109 33.398 32.600 -0.519 0.000 1.665 68 M HN 0.715 nan 8.290 nan 0.000 0.445 69 H N 2.368 121.355 119.070 -0.139 0.000 2.459 69 H HA 0.316 4.874 4.556 0.003 0.000 0.332 69 H C -0.903 174.472 175.328 0.078 0.000 1.094 69 H CA -0.461 55.556 56.048 -0.050 0.000 1.224 69 H CB 1.376 31.079 29.762 -0.097 0.000 1.449 69 H HN 0.545 nan 8.280 nan 0.000 0.484 70 Q N 5.115 125.045 119.800 0.216 0.000 2.340 70 Q HA 0.282 4.624 4.340 0.003 0.000 0.259 70 Q C -1.391 174.854 176.000 0.409 0.000 0.964 70 Q CA -0.854 55.113 55.803 0.272 0.000 0.900 70 Q CB 1.166 29.988 28.738 0.141 0.000 1.228 70 Q HN 0.744 nan 8.270 nan 0.000 0.449 71 W N 4.401 125.780 121.300 0.132 0.000 3.042 71 W HA 0.595 5.258 4.660 0.004 0.000 0.342 71 W C -2.209 174.393 176.519 0.139 0.000 1.240 71 W CA -1.347 56.068 57.345 0.116 0.000 1.166 71 W CB 0.412 29.930 29.460 0.098 0.000 1.469 71 W HN 0.452 nan 8.180 nan 0.000 0.579 72 I N 2.717 123.241 120.570 -0.077 0.000 2.382 72 I HA 0.480 4.652 4.170 0.003 0.000 0.286 72 I C 0.698 176.599 176.117 -0.360 0.000 1.002 72 I CA -0.825 60.282 61.300 -0.322 0.000 1.135 72 I CB 1.302 39.223 38.000 -0.132 0.000 1.288 72 I HN 0.553 nan 8.210 nan 0.000 0.448 73 A N 7.938 130.322 122.820 -0.728 0.000 2.386 73 A HA 0.400 4.722 4.320 0.003 0.000 0.246 73 A C -1.661 175.876 177.584 -0.079 0.000 1.089 73 A CA -0.931 50.839 52.037 -0.445 0.000 0.790 73 A CB -0.170 18.605 19.000 -0.376 0.000 1.042 73 A HN 0.556 nan 8.150 nan 0.000 0.497 74 P HA -0.171 nan 4.420 nan 0.000 0.215 74 P C 0.796 178.102 177.300 0.010 0.000 1.153 74 P CA 1.619 64.753 63.100 0.056 0.000 0.853 74 P CB -0.036 31.719 31.700 0.092 0.000 0.788 75 D N -1.140 119.264 120.400 0.007 0.000 2.392 75 D HA -0.143 4.499 4.640 0.003 0.000 0.228 75 D C 0.869 177.131 176.300 -0.064 0.000 1.003 75 D CA 0.795 54.787 54.000 -0.014 0.000 0.917 75 D CB -0.337 40.468 40.800 0.008 0.000 0.890 75 D HN -0.054 nan 8.370 nan 0.000 0.532 76 K N -1.757 118.580 120.400 -0.104 0.000 3.556 76 K HA -0.122 4.200 4.320 0.003 0.000 0.272 76 K C -0.427 176.025 176.600 -0.247 0.000 1.243 76 K CA 1.062 57.266 56.287 -0.139 0.000 0.981 76 K CB -2.386 30.063 32.500 -0.084 0.000 1.319 76 K HN 0.282 nan 8.250 nan 0.000 0.505 77 T N 3.499 117.835 114.554 -0.363 0.000 2.871 77 T HA 0.149 4.501 4.350 0.003 0.000 0.296 77 T C -2.501 171.697 174.700 -0.836 0.000 0.998 77 T CA -0.220 61.462 62.100 -0.697 0.000 1.162 77 T CB 0.730 69.001 68.868 -0.996 0.000 0.947 77 T HN 0.078 nan 8.240 nan 0.000 0.536 78 P HA 0.426 nan 4.420 nan 0.000 0.287 78 P C -1.070 175.882 177.300 -0.580 0.000 1.294 78 P CA -0.460 62.375 63.100 -0.441 0.000 0.776 78 P CB 0.358 32.062 31.700 0.006 0.000 0.889 79 F N 2.868 122.636 119.950 -0.302 0.000 2.532 79 F HA 0.383 4.912 4.527 0.004 0.000 0.321 79 F C -0.025 175.822 175.800 0.079 0.000 1.089 79 F CA -1.009 56.924 58.000 -0.110 0.000 0.926 79 F CB 1.731 40.643 39.000 -0.146 0.000 1.168 79 F HN 0.045 nan 8.300 nan 0.000 0.459 80 L N 3.781 125.237 121.223 0.388 0.000 2.277 80 L HA 0.435 4.777 4.340 0.003 0.000 0.284 80 L C -0.180 176.856 176.870 0.276 0.000 1.028 80 L CA -0.509 54.484 54.840 0.254 0.000 0.835 80 L CB 1.065 43.258 42.059 0.222 0.000 1.215 80 L HN 0.519 nan 8.230 nan 0.000 0.425 81 R N 3.533 124.148 120.500 0.192 0.000 2.246 81 R HA 0.447 4.789 4.340 0.003 0.000 0.332 81 R C -1.256 175.080 176.300 0.061 0.000 0.974 81 R CA -0.493 55.727 56.100 0.200 0.000 0.837 81 R CB 0.528 30.959 30.300 0.218 0.000 1.145 81 R HN 0.249 nan 8.270 nan 0.000 0.467 82 F N 4.563 124.614 119.950 0.169 0.000 2.411 82 F HA 0.307 4.836 4.527 0.003 0.000 0.350 82 F C 0.058 175.881 175.800 0.039 0.000 1.114 82 F CA -0.661 57.402 58.000 0.105 0.000 1.135 82 F CB 1.184 40.208 39.000 0.041 0.000 1.120 82 F HN 0.303 nan 8.300 nan 0.000 0.495 83 L N 4.705 125.987 121.223 0.099 0.000 2.329 83 L HA 0.687 5.029 4.340 0.003 0.000 0.279 83 L C -1.468 175.346 176.870 -0.093 0.000 1.014 83 L CA -0.508 54.374 54.840 0.069 0.000 0.814 83 L CB 0.875 42.994 42.059 0.100 0.000 1.257 83 L HN 0.412 nan 8.230 nan 0.000 0.424 84 F N 2.644 122.771 119.950 0.295 0.000 2.611 84 F HA 0.848 5.377 4.527 0.003 0.000 0.324 84 F C 0.041 175.999 175.800 0.263 0.000 1.061 84 F CA -0.606 57.572 58.000 0.298 0.000 0.954 84 F CB 1.999 41.151 39.000 0.254 0.000 1.301 84 F HN 0.553 nan 8.300 nan 0.000 0.482 85 A N 2.004 125.121 122.820 0.495 0.000 2.343 85 A HA 0.887 5.209 4.320 0.003 0.000 0.316 85 A C -1.186 176.626 177.584 0.379 0.000 1.104 85 A CA -0.508 51.797 52.037 0.447 0.000 0.768 85 A CB 0.681 19.936 19.000 0.424 0.000 1.213 85 A HN 0.673 nan 8.150 nan 0.000 0.456 86 I N 1.834 122.615 120.570 0.352 0.000 2.571 86 I HA 0.309 4.481 4.170 0.003 0.000 0.289 86 I C -0.636 175.651 176.117 0.283 0.000 1.115 86 I CA -0.231 61.226 61.300 0.263 0.000 1.045 86 I CB 2.336 40.450 38.000 0.190 0.000 1.238 86 I HN 0.692 nan 8.210 nan 0.000 0.424 87 E N 6.674 127.027 120.200 0.255 0.000 2.171 87 E HA 0.635 4.987 4.350 0.003 0.000 0.271 87 E C -1.183 175.505 176.600 0.146 0.000 0.916 87 E CA -0.777 55.763 56.400 0.233 0.000 0.774 87 E CB 2.783 32.636 29.700 0.254 0.000 1.128 87 E HN 0.401 nan 8.360 nan 0.000 0.403 88 L N 2.229 123.511 121.223 0.098 0.000 2.334 88 L HA 0.258 4.600 4.340 0.003 0.000 0.272 88 L C 1.481 178.341 176.870 -0.016 0.000 1.020 88 L CA -0.811 54.051 54.840 0.037 0.000 0.812 88 L CB 1.226 43.299 42.059 0.022 0.000 1.264 88 L HN 0.528 nan 8.230 nan 0.000 0.439 89 E N 0.722 120.908 120.200 -0.023 0.000 2.085 89 E HA -0.116 4.236 4.350 0.003 0.000 0.194 89 E C 0.002 176.542 176.600 -0.101 0.000 0.994 89 E CA 1.388 57.762 56.400 -0.043 0.000 0.801 89 E CB 0.271 29.951 29.700 -0.034 0.000 0.743 89 E HN 0.528 nan 8.360 nan 0.000 0.453 90 Q N -0.754 118.958 119.800 -0.147 0.000 2.456 90 Q HA 0.398 4.740 4.340 0.003 0.000 0.284 90 Q C -0.591 175.191 176.000 -0.363 0.000 1.061 90 Q CA -0.685 54.980 55.803 -0.230 0.000 0.799 90 Q CB 2.247 30.882 28.738 -0.172 0.000 1.445 90 Q HN 0.020 nan 8.270 nan 0.000 0.411 91 I N 2.276 122.516 120.570 -0.550 0.000 2.587 91 I HA -0.007 4.165 4.170 0.003 0.000 0.284 91 I C 0.544 176.333 176.117 -0.547 0.000 1.134 91 I CA -0.127 60.618 61.300 -0.925 0.000 1.410 91 I CB -0.163 37.226 38.000 -1.018 0.000 1.392 91 I HN 0.593 nan 8.210 nan 0.000 0.545 92 C N 5.876 124.940 119.300 -0.394 0.000 2.401 92 C HA 0.740 5.202 4.460 0.003 0.000 0.356 92 C C -2.164 172.847 174.990 0.035 0.000 1.192 92 C CA -2.121 56.839 59.018 -0.097 0.000 2.028 92 C CB 0.664 28.414 27.740 0.016 0.000 2.344 92 C HN 0.476 nan 8.230 nan 0.000 0.525 93 P HA 0.453 nan 4.420 nan 0.000 0.270 93 P C -0.218 177.140 177.300 0.098 0.000 1.223 93 P CA 0.406 63.541 63.100 0.058 0.000 0.785 93 P CB 0.424 32.139 31.700 0.025 0.000 0.923 94 T N 1.241 115.834 114.554 0.066 0.000 2.894 94 T HA 0.498 4.850 4.350 0.003 0.000 0.309 94 T C -1.858 172.795 174.700 -0.078 0.000 1.208 94 T CA -0.486 61.626 62.100 0.021 0.000 1.016 94 T CB 1.090 70.004 68.868 0.076 0.000 1.192 94 T HN 0.447 nan 8.240 nan 0.000 0.491 95 Q N 2.784 122.475 119.800 -0.182 0.000 2.593 95 Q HA 0.273 4.615 4.340 0.003 0.000 0.242 95 Q C -3.107 172.598 176.000 -0.492 0.000 0.944 95 Q CA -1.314 54.324 55.803 -0.276 0.000 1.041 95 Q CB 2.331 30.925 28.738 -0.240 0.000 1.588 95 Q HN 0.372 nan 8.270 nan 0.000 0.464 96 P HA 0.220 nan 4.420 nan 0.000 0.277 96 P C -0.563 176.370 177.300 -0.611 0.000 1.240 96 P CA -0.048 62.777 63.100 -0.458 0.000 0.798 96 P CB 0.567 32.121 31.700 -0.244 0.000 0.979 97 H N 0.492 119.365 119.070 -0.328 0.000 2.528 97 H HA 0.324 4.882 4.556 0.004 0.000 0.256 97 H C -0.591 174.648 175.328 -0.148 0.000 1.204 97 H CA -0.028 55.850 56.048 -0.284 0.000 0.955 97 H CB 0.211 29.663 29.762 -0.515 0.000 1.817 97 H HN 0.413 nan 8.280 nan 0.000 0.579 98 D N -0.148 120.232 120.400 -0.035 0.000 2.470 98 D HA 0.093 4.735 4.640 0.003 0.000 0.233 98 D C 0.682 176.976 176.300 -0.010 0.000 1.372 98 D CA -0.368 53.632 54.000 -0.000 0.000 0.994 98 D CB 1.255 42.056 40.800 0.002 0.000 1.377 98 D HN -0.070 nan 8.370 nan 0.000 0.586 99 S N 2.349 118.052 115.700 0.006 0.000 2.392 99 S HA -0.199 4.273 4.470 0.003 0.000 0.232 99 S C 1.046 175.649 174.600 0.005 0.000 1.041 99 S CA 1.337 59.540 58.200 0.004 0.000 1.026 99 S CB -0.025 63.183 63.200 0.014 0.000 0.845 99 S HN 0.566 nan 8.310 nan 0.000 0.465 100 D N 0.438 120.847 120.400 0.015 0.000 2.312 100 D HA 0.048 4.690 4.640 0.003 0.000 0.211 100 D C 0.204 176.512 176.300 0.015 0.000 0.964 100 D CA 0.470 54.484 54.000 0.023 0.000 0.877 100 D CB -0.089 40.736 40.800 0.041 0.000 0.924 100 D HN 0.266 nan 8.370 nan 0.000 0.515 101 I N 1.523 122.089 120.570 -0.007 0.000 2.371 101 I HA 0.020 4.192 4.170 0.003 0.000 0.290 101 I C 1.038 177.136 176.117 -0.033 0.000 1.028 101 I CA -0.177 61.106 61.300 -0.027 0.000 1.345 101 I CB 1.196 39.157 38.000 -0.066 0.000 1.407 101 I HN -0.182 nan 8.210 nan 0.000 0.501 102 D N 4.837 125.225 120.400 -0.020 0.000 2.249 102 D HA 0.044 4.686 4.640 0.003 0.000 0.205 102 D C 0.550 176.826 176.300 -0.041 0.000 0.962 102 D CA 0.919 54.909 54.000 -0.016 0.000 0.860 102 D CB 0.544 41.353 40.800 0.015 0.000 0.955 102 D HN 0.763 nan 8.370 nan 0.000 0.505 103 C N -2.108 117.150 119.300 -0.070 0.000 2.873 103 C HA 0.493 4.955 4.460 0.003 0.000 0.316 103 C C -1.280 173.615 174.990 -0.159 0.000 1.294 103 C CA -1.767 57.191 59.018 -0.100 0.000 1.222 103 C CB 0.495 28.193 27.740 -0.071 0.000 1.309 103 C HN 0.212 nan 8.230 nan 0.000 0.460 104 C N 2.023 121.208 119.300 -0.191 0.000 2.634 104 C HA 1.058 5.520 4.460 0.003 0.000 0.313 104 C C -0.284 174.525 174.990 -0.303 0.000 1.198 104 C CA -0.343 58.505 59.018 -0.283 0.000 1.605 104 C CB 1.760 29.334 27.740 -0.277 0.000 2.196 104 C HN 1.275 nan 8.230 nan 0.000 0.486 105 R N 0.600 120.834 120.500 -0.443 0.000 2.680 105 R HA 0.441 4.783 4.340 0.003 0.000 0.269 105 R C -2.342 173.681 176.300 -0.461 0.000 1.026 105 R CA -0.447 55.435 56.100 -0.362 0.000 0.889 105 R CB 0.775 30.883 30.300 -0.321 0.000 1.241 105 R HN 0.739 nan 8.270 nan 0.000 0.463 106 W N 1.750 122.944 121.300 -0.176 0.000 2.338 106 W HA 0.609 5.270 4.660 0.002 0.000 0.307 106 W C -0.181 176.268 176.519 -0.117 0.000 1.167 106 W CA -0.319 56.940 57.345 -0.143 0.000 1.208 106 W CB 1.682 31.063 29.460 -0.132 0.000 1.228 106 W HN 0.264 nan 8.180 nan 0.000 0.499 107 V N 2.897 122.884 119.914 0.123 0.000 3.147 107 V HA 0.479 4.601 4.120 0.003 0.000 0.306 107 V C -0.205 176.013 176.094 0.207 0.000 1.209 107 V CA -0.982 61.373 62.300 0.091 0.000 1.023 107 V CB 2.463 34.246 31.823 -0.067 0.000 1.059 107 V HN 0.521 nan 8.190 nan 0.000 0.435 108 S N 2.902 118.720 115.700 0.196 0.000 2.617 108 S HA 0.612 5.084 4.470 0.003 0.000 0.269 108 S C 1.302 176.063 174.600 0.268 0.000 1.292 108 S CA 0.219 58.572 58.200 0.255 0.000 1.010 108 S CB 1.600 64.904 63.200 0.174 0.000 0.944 108 S HN 1.538 nan 8.310 nan 0.000 0.536 109 A N 2.064 125.082 122.820 0.331 0.000 1.869 109 A HA -0.226 4.096 4.320 0.003 0.000 0.218 109 A C 2.264 179.878 177.584 0.051 0.000 1.203 109 A CA 1.979 54.065 52.037 0.083 0.000 0.638 109 A CB -1.305 17.773 19.000 0.130 0.000 0.831 109 A HN 1.033 nan 8.150 nan 0.000 0.450 110 E N 0.202 120.454 120.200 0.088 0.000 2.160 110 E HA -0.272 4.080 4.350 0.003 0.000 0.195 110 E C 1.670 178.309 176.600 0.064 0.000 0.991 110 E CA 1.718 58.154 56.400 0.059 0.000 0.810 110 E CB -0.544 29.192 29.700 0.060 0.000 0.742 110 E HN 0.780 nan 8.360 nan 0.000 0.466 111 E N 0.449 120.712 120.200 0.104 0.000 2.107 111 E HA -0.041 4.311 4.350 0.003 0.000 0.191 111 E C 2.237 178.929 176.600 0.153 0.000 0.982 111 E CA 0.910 57.394 56.400 0.140 0.000 0.809 111 E CB 0.009 29.831 29.700 0.202 0.000 0.756 111 E HN 0.327 nan 8.360 nan 0.000 0.459 112 I N 0.123 120.773 120.570 0.133 0.000 2.162 112 I HA -0.245 3.927 4.170 0.003 0.000 0.238 112 I C 1.935 178.064 176.117 0.020 0.000 1.076 112 I CA 0.458 61.827 61.300 0.114 0.000 1.353 112 I CB -0.138 37.876 38.000 0.024 0.000 1.063 112 I HN 0.157 nan 8.210 nan 0.000 0.408 113 L N 0.833 122.045 121.223 -0.018 0.000 2.089 113 L HA -0.266 4.076 4.340 0.003 0.000 0.213 113 L C 2.542 179.394 176.870 -0.029 0.000 1.079 113 L CA 2.003 56.820 54.840 -0.038 0.000 0.758 113 L CB -1.037 40.999 42.059 -0.039 0.000 0.891 113 L HN 0.488 nan 8.230 nan 0.000 0.433 114 Q N -1.455 118.338 119.800 -0.012 0.000 2.392 114 Q HA 0.256 4.598 4.340 0.003 0.000 0.203 114 Q C 0.946 176.918 176.000 -0.048 0.000 0.917 114 Q CA 0.479 56.270 55.803 -0.021 0.000 0.939 114 Q CB -0.015 28.721 28.738 -0.003 0.000 1.063 114 Q HN 0.331 nan 8.270 nan 0.000 0.516 115 A N 1.542 124.323 122.820 -0.065 0.000 2.346 115 A HA 0.344 4.666 4.320 0.003 0.000 0.252 115 A C 0.489 177.978 177.584 -0.158 0.000 1.089 115 A CA -0.002 51.945 52.037 -0.149 0.000 0.797 115 A CB 0.468 19.331 19.000 -0.228 0.000 1.047 115 A HN 0.454 nan 8.150 nan 0.000 0.494 116 S N -1.240 114.338 115.700 -0.203 0.000 2.751 116 S HA 0.241 4.713 4.470 0.003 0.000 0.247 116 S C -0.184 174.298 174.600 -0.196 0.000 1.103 116 S CA -0.051 58.052 58.200 -0.161 0.000 1.090 116 S CB -1.066 62.062 63.200 -0.121 0.000 0.928 116 S HN 0.914 nan 8.310 nan 0.000 0.502 117 N N 0.309 118.845 118.700 -0.273 0.000 2.471 117 N HA 0.268 5.010 4.740 0.003 0.000 0.270 117 N C -0.677 174.678 175.510 -0.259 0.000 1.490 117 N CA -0.671 52.201 53.050 -0.296 0.000 0.850 117 N CB 0.244 38.465 38.487 -0.443 0.000 1.411 117 N HN 0.229 nan 8.380 nan 0.000 0.488 118 L N 0.416 121.543 121.223 -0.160 0.000 2.371 118 L HA 0.364 4.706 4.340 0.003 0.000 0.272 118 L C 1.863 178.708 176.870 -0.041 0.000 1.124 118 L CA -0.937 53.859 54.840 -0.072 0.000 0.816 118 L CB 0.980 43.001 42.059 -0.064 0.000 1.129 118 L HN 0.143 nan 8.230 nan 0.000 0.448 119 R N 2.031 122.531 120.500 0.000 0.000 2.113 119 R HA -0.154 4.188 4.340 0.003 0.000 0.244 119 R C 0.407 176.706 176.300 -0.002 0.000 1.142 119 R CA 1.638 57.746 56.100 0.013 0.000 0.953 119 R CB -0.109 30.203 30.300 0.020 0.000 0.860 119 R HN 0.905 nan 8.270 nan 0.000 0.438 120 S N -3.553 112.107 115.700 -0.067 0.000 2.615 120 S HA 0.438 4.910 4.470 0.003 0.000 0.269 120 S C -2.540 171.944 174.600 -0.192 0.000 1.161 120 S CA -0.979 57.150 58.200 -0.117 0.000 0.817 120 S CB 2.130 65.194 63.200 -0.228 0.000 1.131 120 S HN 0.017 nan 8.310 nan 0.000 0.467 121 P HA 0.177 nan 4.420 nan 0.000 0.237 121 P C 1.192 178.298 177.300 -0.324 0.000 1.178 121 P CA 0.277 63.246 63.100 -0.218 0.000 0.766 121 P CB -0.117 31.487 31.700 -0.161 0.000 0.876 122 L N -0.953 119.975 121.223 -0.492 0.000 2.201 122 L HA -0.112 4.230 4.340 0.003 0.000 0.212 122 L C 2.388 179.030 176.870 -0.379 0.000 1.105 122 L CA 0.801 55.299 54.840 -0.570 0.000 0.775 122 L CB -0.677 40.880 42.059 -0.837 0.000 0.913 122 L HN -0.142 nan 8.230 nan 0.000 0.440 123 V N 0.137 119.889 119.914 -0.269 0.000 2.220 123 V HA -0.367 3.755 4.120 0.003 0.000 0.246 123 V C 2.770 178.760 176.094 -0.174 0.000 1.049 123 V CA 2.038 64.234 62.300 -0.173 0.000 1.003 123 V CB -1.183 30.586 31.823 -0.091 0.000 0.634 123 V HN 0.511 nan 8.190 nan 0.000 0.444 124 A N -0.736 121.987 122.820 -0.162 0.000 1.873 124 A HA -0.288 4.034 4.320 0.003 0.000 0.218 124 A C 2.268 179.749 177.584 -0.172 0.000 1.193 124 A CA 2.103 54.050 52.037 -0.149 0.000 0.629 124 A CB -0.641 18.284 19.000 -0.125 0.000 0.826 124 A HN 0.560 nan 8.150 nan 0.000 0.447 125 E N -0.039 120.033 120.200 -0.213 0.000 2.204 125 E HA -0.107 4.245 4.350 0.003 0.000 0.195 125 E C 2.292 178.784 176.600 -0.181 0.000 0.990 125 E CA 1.060 57.335 56.400 -0.209 0.000 0.821 125 E CB -0.140 29.386 29.700 -0.290 0.000 0.750 125 E HN 0.597 nan 8.360 nan 0.000 0.477 126 S N 0.736 116.311 115.700 -0.208 0.000 2.368 126 S HA -0.158 4.314 4.470 0.003 0.000 0.225 126 S C 1.890 176.437 174.600 -0.089 0.000 1.030 126 S CA 0.699 58.825 58.200 -0.122 0.000 0.999 126 S CB -0.089 63.036 63.200 -0.125 0.000 0.844 126 S HN 0.148 nan 8.310 nan 0.000 0.459 127 I N 1.996 122.453 120.570 -0.187 0.000 2.179 127 I HA -0.119 4.053 4.170 0.003 0.000 0.242 127 I C 2.346 178.397 176.117 -0.110 0.000 1.088 127 I CA 1.227 62.356 61.300 -0.285 0.000 1.357 127 I CB -0.738 37.018 38.000 -0.407 0.000 1.051 127 I HN 0.189 nan 8.210 nan 0.000 0.409 128 R N -0.632 119.815 120.500 -0.087 0.000 2.127 128 R HA -0.178 4.164 4.340 0.003 0.000 0.238 128 R C 2.302 178.605 176.300 0.005 0.000 1.134 128 R CA 1.742 57.821 56.100 -0.036 0.000 0.975 128 R CB -0.892 29.380 30.300 -0.047 0.000 0.865 128 R HN 0.384 nan 8.270 nan 0.000 0.447 129 C N -0.809 118.504 119.300 0.021 0.000 2.464 129 C HA -0.039 4.423 4.460 0.003 0.000 0.278 129 C C 2.349 177.372 174.990 0.055 0.000 1.375 129 C CA -0.243 58.796 59.018 0.035 0.000 1.761 129 C CB -0.940 26.834 27.740 0.055 0.000 1.944 129 C HN 0.469 nan 8.230 nan 0.000 0.509 130 Y N 1.808 122.096 120.300 -0.021 0.000 2.200 130 Y HA -0.231 4.321 4.550 0.003 0.000 0.290 130 Y C 2.593 178.501 175.900 0.013 0.000 1.137 130 Y CA 1.776 59.889 58.100 0.022 0.000 1.163 130 Y CB -0.327 38.179 38.460 0.077 0.000 0.988 130 Y HN 0.364 nan 8.280 nan 0.000 0.518 131 Q N -0.630 119.289 119.800 0.198 0.000 2.167 131 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 131 Q C 2.349 178.353 176.000 0.006 0.000 0.970 131 Q CA 1.567 57.443 55.803 0.120 0.000 0.855 131 Q CB -0.223 28.572 28.738 0.094 0.000 0.911 131 Q HN 0.562 nan 8.270 nan 0.000 0.438 132 S N -0.554 115.139 115.700 -0.011 0.000 2.507 132 S HA -0.020 4.452 4.470 0.003 0.000 0.235 132 S C 1.611 176.167 174.600 -0.074 0.000 0.988 132 S CA 0.610 58.792 58.200 -0.031 0.000 0.944 132 S CB -0.330 62.858 63.200 -0.020 0.000 0.762 132 S HN 0.541 nan 8.310 nan 0.000 0.526 133 G N 0.608 109.323 108.800 -0.142 0.000 2.187 133 G HA2 -0.335 3.627 3.960 0.003 0.000 0.261 133 G HA3 -0.335 3.627 3.960 0.003 0.000 0.261 133 G C -0.124 174.659 174.900 -0.195 0.000 1.000 133 G CA 0.441 45.408 45.100 -0.222 0.000 0.718 133 G HN 0.691 nan 8.290 nan 0.000 0.519 134 Q N 0.116 119.851 119.800 -0.108 0.000 2.274 134 Q HA 0.355 4.697 4.340 0.003 0.000 0.280 134 Q C 0.243 176.178 176.000 -0.108 0.000 1.047 134 Q CA 0.344 56.150 55.803 0.005 0.000 0.907 134 Q CB 0.257 29.045 28.738 0.085 0.000 1.171 134 Q HN 0.360 nan 8.270 nan 0.000 0.381 135 R N 3.836 124.082 120.500 -0.423 0.000 2.508 135 R HA 0.335 4.677 4.340 0.003 0.000 0.283 135 R C -1.671 174.113 176.300 -0.860 0.000 1.120 135 R CA -0.520 55.319 56.100 -0.435 0.000 0.958 135 R CB 0.999 31.014 30.300 -0.474 0.000 1.215 135 R HN 0.572 nan 8.270 nan 0.000 0.427 136 Y N 1.144 121.465 120.300 0.035 0.000 2.634 136 Y HA 0.496 5.048 4.550 0.003 0.000 0.340 136 Y C -1.991 174.063 175.900 0.258 0.000 1.058 136 Y CA -2.589 55.584 58.100 0.121 0.000 1.081 136 Y CB 1.743 40.259 38.460 0.093 0.000 1.295 136 Y HN 0.357 nan 8.280 nan 0.000 0.487 137 P HA 0.171 nan 4.420 nan 0.000 0.276 137 P C 0.596 178.073 177.300 0.296 0.000 1.253 137 P CA 0.111 63.376 63.100 0.275 0.000 0.766 137 P CB 0.599 32.418 31.700 0.199 0.000 0.845 138 L N 1.779 123.161 121.223 0.264 0.000 2.171 138 L HA -0.253 4.089 4.340 0.003 0.000 0.216 138 L C 1.810 178.734 176.870 0.089 0.000 1.084 138 L CA 1.585 56.552 54.840 0.212 0.000 0.771 138 L CB -0.533 41.613 42.059 0.144 0.000 0.890 138 L HN 0.436 nan 8.230 nan 0.000 0.437 139 E N -0.285 119.963 120.200 0.081 0.000 2.502 139 E HA -0.106 4.246 4.350 0.003 0.000 0.194 139 E C 1.912 178.529 176.600 0.029 0.000 1.062 139 E CA 0.449 56.869 56.400 0.034 0.000 0.867 139 E CB 0.038 29.764 29.700 0.043 0.000 0.888 139 E HN 0.651 nan 8.360 nan 0.000 0.510 140 M N -0.649 118.988 119.600 0.061 0.000 2.557 140 M HA 0.064 4.546 4.480 0.003 0.000 0.259 140 M C 1.400 177.680 176.300 -0.033 0.000 1.086 140 M CA 1.322 56.656 55.300 0.056 0.000 1.096 140 M CB -0.060 32.632 32.600 0.154 0.000 1.424 140 M HN 0.016 nan 8.290 nan 0.000 0.488 141 I N -2.091 118.402 120.570 -0.128 0.000 3.817 141 I HA 0.569 4.741 4.170 0.003 0.000 0.325 141 I C 0.387 176.390 176.117 -0.189 0.000 1.550 141 I CA -0.822 60.355 61.300 -0.204 0.000 1.100 141 I CB -0.374 37.368 38.000 -0.430 0.000 1.216 141 I HN 0.096 nan 8.210 nan 0.000 0.481 142 G N 1.725 110.454 108.800 -0.119 0.000 2.528 142 G HA2 0.362 4.324 3.960 0.003 0.000 0.289 142 G HA3 0.362 4.324 3.960 0.003 0.000 0.289 142 G C -0.639 174.185 174.900 -0.126 0.000 1.192 142 G CA -0.213 44.806 45.100 -0.135 0.000 0.921 142 G HN 0.592 nan 8.290 nan 0.000 0.512 143 D N -2.150 118.122 120.400 -0.214 0.000 2.384 143 D HA 0.478 5.120 4.640 0.003 0.000 0.244 143 D C -0.824 175.551 176.300 0.126 0.000 1.251 143 D CA -0.432 53.447 54.000 -0.201 0.000 0.961 143 D CB 0.987 41.370 40.800 -0.696 0.000 1.116 143 D HN 0.228 nan 8.370 nan 0.000 0.484 144 F N 0.020 120.021 119.950 0.084 0.000 2.605 144 F HA 0.279 4.808 4.527 0.003 0.000 0.320 144 F C -1.105 174.784 175.800 0.148 0.000 1.159 144 F CA -0.968 57.089 58.000 0.095 0.000 0.999 144 F CB 1.093 40.130 39.000 0.061 0.000 1.258 144 F HN 0.430 nan 8.300 nan 0.000 0.464 145 N N 5.901 124.234 118.700 -0.611 0.000 2.629 145 N HA -0.300 4.442 4.740 0.003 0.000 0.278 145 N C 0.806 176.251 175.510 -0.109 0.000 1.102 145 N CA 1.215 54.020 53.050 -0.407 0.000 0.759 145 N CB -0.621 37.537 38.487 -0.548 0.000 0.911 145 N HN 1.015 nan 8.380 nan 0.000 0.553 146 W N 1.629 122.784 121.300 -0.241 0.000 2.418 146 W HA -0.012 4.651 4.660 0.004 0.000 0.319 146 W C -1.401 174.885 176.519 -0.389 0.000 1.183 146 W CA 1.409 58.631 57.345 -0.204 0.000 1.327 146 W CB -0.211 29.189 29.460 -0.101 0.000 1.163 146 W HN 0.281 nan 8.180 nan 0.000 0.479 147 P HA 0.362 nan 4.420 nan 0.000 0.192 147 P C -1.478 175.348 177.300 -0.789 0.000 1.858 147 P CA -0.192 62.565 63.100 -0.572 0.000 1.309 147 P CB -0.039 31.362 31.700 -0.498 0.000 1.590 148 F N 0.000 119.913 119.950 -0.061 0.000 2.286 148 F HA 0.000 4.529 4.527 0.003 0.000 0.279 148 F CA 0.000 58.004 58.000 0.007 0.000 1.383 148 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 148 F HN 0.000 nan 8.300 nan 0.000 0.574