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 1to5_1_B DATA FIRST_RESID -3 DATA SEQUENCE GSNXMKAVCV MTGTAGVKGV VKFTQETDNG PVHVHAEFSG LKAGKHGFHV DATA SEQUENCE HEFGDTTNGc TSAGAHFNPT KQEHGAPEDS IRHVGDLGNV VAGADGNAVY DATA SEQUENCE NATDKLISLN GSHSIIGRSM VIHENEDDLG RGGHELSKVT GNAGGRLAcG DATA SEQUENCE VVGLAAE 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 -3 G C 0.000 174.903 174.900 0.006 0.000 0.946 -3 G CA 0.000 45.103 45.100 0.005 0.000 0.502 -2 S N 0.353 116.058 115.700 0.008 0.000 2.619 -2 S HA 0.650 5.115 4.470 -0.009 0.000 0.280 -2 S C -0.835 173.773 174.600 0.013 0.000 1.150 -2 S CA -0.928 57.278 58.200 0.009 0.000 0.978 -2 S CB 1.793 64.999 63.200 0.011 0.000 1.041 -2 S HN 0.652 nan 8.310 nan 0.000 0.485 2 K N 1.273 121.719 120.400 0.077 0.000 2.469 2 K HA 0.893 5.207 4.320 -0.009 0.000 0.254 2 K C -1.229 175.436 176.600 0.109 0.000 0.939 2 K CA -0.248 56.102 56.287 0.105 0.000 0.812 2 K CB 2.981 35.531 32.500 0.083 0.000 1.301 2 K HN 0.141 nan 8.250 nan 0.000 0.433 3 A N 0.760 123.689 122.820 0.183 0.000 2.606 3 A HA 0.758 5.072 4.320 -0.009 0.000 0.293 3 A C -1.665 176.120 177.584 0.334 0.000 1.082 3 A CA -0.697 51.453 52.037 0.189 0.000 0.685 3 A CB 1.909 20.950 19.000 0.069 0.000 1.284 3 A HN 0.376 nan 8.150 nan 0.000 0.408 4 V N -0.346 119.726 119.914 0.264 0.000 3.114 4 V HA 0.758 4.873 4.120 -0.009 0.000 0.308 4 V C -1.464 174.771 176.094 0.234 0.000 1.168 4 V CA -0.267 62.184 62.300 0.250 0.000 1.015 4 V CB 1.931 33.827 31.823 0.122 0.000 1.050 4 V HN 1.822 nan 8.190 nan 0.000 0.433 5 C N 5.213 124.639 119.300 0.210 0.000 2.599 5 C HA 0.723 5.177 4.460 -0.009 0.000 0.354 5 C C -0.889 174.147 174.990 0.077 0.000 1.092 5 C CA -0.373 58.746 59.018 0.168 0.000 1.280 5 C CB 0.490 28.398 27.740 0.280 0.000 1.829 5 C HN 0.819 nan 8.230 nan 0.000 0.454 6 V N 7.871 127.815 119.914 0.049 0.000 2.383 6 V HA 0.460 4.574 4.120 -0.009 0.000 0.275 6 V C 0.199 176.312 176.094 0.032 0.000 1.036 6 V CA 0.086 62.394 62.300 0.014 0.000 0.889 6 V CB 1.280 33.109 31.823 0.010 0.000 0.985 6 V HN 0.886 nan 8.190 nan 0.000 0.459 7 M N 5.436 125.055 119.600 0.032 0.000 2.227 7 M HA 0.602 5.077 4.480 -0.009 0.000 0.335 7 M C 0.019 176.356 176.300 0.061 0.000 1.053 7 M CA -0.195 55.151 55.300 0.077 0.000 0.973 7 M CB 2.092 34.803 32.600 0.184 0.000 1.623 7 M HN 0.833 nan 8.290 nan 0.000 0.434 8 T N -0.209 114.369 114.554 0.040 0.000 2.716 8 T HA 1.026 5.371 4.350 -0.009 0.000 0.286 8 T C -0.197 174.509 174.700 0.010 0.000 1.052 8 T CA -0.422 61.693 62.100 0.024 0.000 1.024 8 T CB 2.287 71.163 68.868 0.012 0.000 1.349 8 T HN 0.914 nan 8.240 nan 0.000 0.525 9 G N -0.468 108.332 108.800 0.001 0.000 2.348 9 G HA2 0.446 4.400 3.960 -0.009 0.000 0.296 9 G HA3 0.446 4.400 3.960 -0.009 0.000 0.296 9 G C -0.111 174.784 174.900 -0.008 0.000 1.258 9 G CA 0.113 45.208 45.100 -0.008 0.000 0.868 9 G HN 1.427 nan 8.290 nan 0.000 0.488 10 T N -2.601 111.947 114.554 -0.010 0.000 3.215 10 T HA 0.561 4.905 4.350 -0.009 0.000 0.271 10 T C 1.146 175.841 174.700 -0.009 0.000 1.012 10 T CA 1.211 63.307 62.100 -0.007 0.000 0.899 10 T CB 0.858 69.723 68.868 -0.005 0.000 1.089 10 T HN 1.482 nan 8.240 nan 0.000 0.552 11 A N 0.430 123.242 122.820 -0.014 0.000 2.465 11 A HA 0.733 5.047 4.320 -0.009 0.000 0.255 11 A C 1.874 179.447 177.584 -0.018 0.000 1.274 11 A CA 0.102 52.129 52.037 -0.016 0.000 0.920 11 A CB -0.793 18.193 19.000 -0.024 0.000 1.033 11 A HN 1.243 nan 8.150 nan 0.000 0.516 12 G N -1.198 107.594 108.800 -0.013 0.000 2.184 12 G HA2 -0.223 3.731 3.960 -0.009 0.000 0.264 12 G HA3 -0.223 3.731 3.960 -0.009 0.000 0.264 12 G C 0.225 175.117 174.900 -0.014 0.000 0.975 12 G CA 0.376 45.469 45.100 -0.011 0.000 0.642 12 G HN 0.863 nan 8.290 nan 0.000 0.536 13 V N 1.369 121.270 119.914 -0.022 0.000 2.481 13 V HA 0.735 4.850 4.120 -0.009 0.000 0.286 13 V C 0.426 176.535 176.094 0.026 0.000 1.042 13 V CA 0.407 62.695 62.300 -0.021 0.000 0.928 13 V CB 1.623 33.396 31.823 -0.083 0.000 0.986 13 V HN 0.752 nan 8.190 nan 0.000 0.462 14 K N 2.813 123.261 120.400 0.080 0.000 2.555 14 K HA 0.913 5.228 4.320 -0.009 0.000 0.279 14 K C -0.534 176.156 176.600 0.150 0.000 0.986 14 K CA -0.709 55.637 56.287 0.098 0.000 0.880 14 K CB 2.538 35.056 32.500 0.030 0.000 1.474 14 K HN 0.922 nan 8.250 nan 0.000 0.433 15 G N -0.018 108.787 108.800 0.008 0.000 2.495 15 G HA2 0.516 4.470 3.960 -0.009 0.000 0.294 15 G HA3 0.516 4.470 3.960 -0.009 0.000 0.294 15 G C -1.920 172.762 174.900 -0.363 0.000 1.397 15 G CA -0.680 44.193 45.100 -0.379 0.000 0.790 15 G HN 0.441 nan 8.290 nan 0.000 0.486 16 V N -0.076 119.528 119.914 -0.517 0.000 2.668 16 V HA 0.607 4.721 4.120 -0.009 0.000 0.304 16 V C -0.448 175.442 176.094 -0.340 0.000 1.071 16 V CA -0.657 61.469 62.300 -0.290 0.000 0.894 16 V CB 1.595 33.316 31.823 -0.170 0.000 1.008 16 V HN 0.737 nan 8.190 nan 0.000 0.425 17 V N 4.457 124.255 119.914 -0.193 0.000 2.513 17 V HA 0.592 4.707 4.120 -0.009 0.000 0.299 17 V C -0.243 175.730 176.094 -0.201 0.000 1.035 17 V CA -0.909 61.251 62.300 -0.234 0.000 0.889 17 V CB 1.946 33.703 31.823 -0.110 0.000 0.988 17 V HN 0.845 nan 8.190 nan 0.000 0.440 18 K N 3.876 124.100 120.400 -0.292 0.000 2.345 18 K HA 0.700 5.015 4.320 -0.009 0.000 0.255 18 K C -1.671 174.770 176.600 -0.265 0.000 0.934 18 K CA -0.339 55.876 56.287 -0.120 0.000 0.801 18 K CB 2.096 34.611 32.500 0.025 0.000 1.137 18 K HN 0.468 nan 8.250 nan 0.000 0.424 19 F N 0.414 120.434 119.950 0.117 0.000 2.495 19 F HA 0.424 4.946 4.527 -0.008 0.000 0.327 19 F C 0.271 176.137 175.800 0.109 0.000 1.103 19 F CA -0.731 57.343 58.000 0.123 0.000 0.949 19 F CB 2.386 41.441 39.000 0.093 0.000 1.142 19 F HN 0.238 nan 8.300 nan 0.000 0.457 20 T N 2.416 117.153 114.554 0.305 0.000 2.879 20 T HA 0.373 4.718 4.350 -0.009 0.000 0.290 20 T C -1.258 173.565 174.700 0.205 0.000 0.993 20 T CA -0.723 61.517 62.100 0.234 0.000 0.975 20 T CB 1.513 70.517 68.868 0.228 0.000 0.981 20 T HN 0.613 nan 8.240 nan 0.000 0.439 21 Q N 2.528 122.416 119.800 0.146 0.000 2.414 21 Q HA 0.251 4.585 4.340 -0.009 0.000 0.256 21 Q C 0.379 176.430 176.000 0.086 0.000 0.974 21 Q CA -0.377 55.481 55.803 0.092 0.000 0.723 21 Q CB 0.923 29.700 28.738 0.065 0.000 1.281 21 Q HN 0.711 nan 8.270 nan 0.000 0.470 22 E N 1.019 121.278 120.200 0.099 0.000 2.268 22 E HA -0.049 4.295 4.350 -0.009 0.000 0.195 22 E C 0.133 176.765 176.600 0.053 0.000 0.995 22 E CA 1.090 57.538 56.400 0.081 0.000 0.836 22 E CB 0.325 30.084 29.700 0.097 0.000 0.763 22 E HN 0.639 nan 8.360 nan 0.000 0.491 23 T N -0.871 113.710 114.554 0.044 0.000 2.893 23 T HA 0.140 4.485 4.350 -0.009 0.000 0.293 23 T C 0.280 174.994 174.700 0.023 0.000 1.027 23 T CA -0.688 61.430 62.100 0.030 0.000 0.988 23 T CB 1.908 70.792 68.868 0.026 0.000 1.043 23 T HN -0.106 nan 8.240 nan 0.000 0.461 24 D N 2.002 122.412 120.400 0.017 0.000 2.203 24 D HA -0.237 4.397 4.640 -0.009 0.000 0.199 24 D C 1.132 177.436 176.300 0.007 0.000 0.997 24 D CA 1.739 55.746 54.000 0.012 0.000 0.863 24 D CB -0.263 40.541 40.800 0.007 0.000 0.928 24 D HN 0.685 nan 8.370 nan 0.000 0.458 25 N N -0.219 118.484 118.700 0.005 0.000 2.235 25 N HA 0.157 4.891 4.740 -0.009 0.000 0.231 25 N C 0.574 176.085 175.510 0.002 0.000 1.177 25 N CA -0.097 52.952 53.050 -0.002 0.000 0.874 25 N CB 0.086 38.568 38.487 -0.009 0.000 1.097 25 N HN 0.209 nan 8.380 nan 0.000 0.518 26 G N 1.276 110.080 108.800 0.007 0.000 2.547 26 G HA2 0.447 4.402 3.960 -0.009 0.000 0.291 26 G HA3 0.447 4.402 3.960 -0.009 0.000 0.291 26 G C -2.535 172.356 174.900 -0.015 0.000 1.211 26 G CA -1.135 43.967 45.100 0.003 0.000 0.950 26 G HN 0.097 nan 8.290 nan 0.000 0.504 27 P HA 0.215 nan 4.420 nan 0.000 0.272 27 P C -0.642 176.552 177.300 -0.176 0.000 1.230 27 P CA -0.226 62.815 63.100 -0.097 0.000 0.788 27 P CB 1.357 32.981 31.700 -0.126 0.000 0.949 28 V N 3.095 122.931 119.914 -0.129 0.000 2.370 28 V HA 0.186 4.301 4.120 -0.009 0.000 0.283 28 V C 0.445 176.482 176.094 -0.096 0.000 1.023 28 V CA -0.577 61.688 62.300 -0.057 0.000 0.857 28 V CB 0.369 32.261 31.823 0.115 0.000 0.985 28 V HN 0.543 nan 8.190 nan 0.000 0.443 29 H N 3.693 122.858 119.070 0.157 0.000 2.668 29 H HA 0.405 4.959 4.556 -0.004 0.000 0.303 29 H C -0.475 174.945 175.328 0.153 0.000 1.074 29 H CA -0.202 55.925 56.048 0.132 0.000 1.406 29 H CB 1.683 31.498 29.762 0.088 0.000 1.442 29 H HN 0.374 nan 8.280 nan 0.000 0.482 30 V N 4.725 124.793 119.914 0.256 0.000 2.370 30 V HA 0.110 4.225 4.120 -0.009 0.000 0.283 30 V C -0.108 176.114 176.094 0.212 0.000 1.023 30 V CA -0.627 61.776 62.300 0.171 0.000 0.857 30 V CB 1.158 33.181 31.823 0.333 0.000 0.985 30 V HN 0.742 nan 8.190 nan 0.000 0.443 31 H N 3.431 122.485 119.070 -0.027 0.000 2.609 31 H HA 0.818 5.370 4.556 -0.005 0.000 0.344 31 H C -0.459 174.820 175.328 -0.082 0.000 1.040 31 H CA 0.152 56.199 56.048 -0.001 0.000 1.216 31 H CB 1.650 31.390 29.762 -0.038 0.000 1.529 31 H HN 0.901 nan 8.280 nan 0.000 0.519 32 A N 4.212 126.683 122.820 -0.582 0.000 2.475 32 A HA 0.619 4.933 4.320 -0.009 0.000 0.301 32 A C -1.192 176.004 177.584 -0.646 0.000 1.059 32 A CA -0.807 50.875 52.037 -0.592 0.000 0.710 32 A CB 1.603 20.291 19.000 -0.520 0.000 1.288 32 A HN 0.790 nan 8.150 nan 0.000 0.408 33 E N 0.345 120.132 120.200 -0.690 0.000 2.256 33 E HA 0.640 4.985 4.350 -0.009 0.000 0.268 33 E C -1.831 174.372 176.600 -0.661 0.000 0.877 33 E CA -0.159 55.958 56.400 -0.472 0.000 0.757 33 E CB 2.091 31.626 29.700 -0.274 0.000 1.183 33 E HN 0.487 nan 8.360 nan 0.000 0.418 34 F N 0.674 120.526 119.950 -0.163 0.000 2.603 34 F HA 0.562 5.084 4.527 -0.008 0.000 0.317 34 F C -0.045 175.687 175.800 -0.114 0.000 1.066 34 F CA -0.630 57.278 58.000 -0.153 0.000 0.941 34 F CB 2.251 41.126 39.000 -0.209 0.000 1.291 34 F HN 0.375 nan 8.300 nan 0.000 0.472 35 S N -0.546 115.227 115.700 0.121 0.000 2.541 35 S HA 0.668 5.133 4.470 -0.009 0.000 0.271 35 S C -0.066 174.543 174.600 0.015 0.000 1.133 35 S CA -0.287 57.937 58.200 0.039 0.000 0.876 35 S CB 1.637 64.845 63.200 0.014 0.000 1.105 35 S HN 1.799 nan 8.310 nan 0.000 0.470 36 G N 0.678 109.472 108.800 -0.010 0.000 2.157 36 G HA2 -0.182 3.773 3.960 -0.009 0.000 0.239 36 G HA3 -0.182 3.773 3.960 -0.009 0.000 0.239 36 G C -0.224 174.637 174.900 -0.065 0.000 0.982 36 G CA 0.174 45.258 45.100 -0.027 0.000 0.650 36 G HN 0.841 nan 8.290 nan 0.000 0.527 37 L N 0.137 121.298 121.223 -0.102 0.000 2.399 37 L HA 0.502 4.837 4.340 -0.009 0.000 0.265 37 L C 1.046 177.896 176.870 -0.034 0.000 1.089 37 L CA -0.838 53.886 54.840 -0.194 0.000 0.802 37 L CB 0.801 42.613 42.059 -0.411 0.000 1.180 37 L HN -0.030 nan 8.230 nan 0.000 0.454 38 K N 1.069 121.515 120.400 0.076 0.000 2.185 38 K HA 0.432 4.746 4.320 -0.009 0.000 0.271 38 K C -0.169 176.552 176.600 0.201 0.000 1.013 38 K CA -0.586 55.784 56.287 0.139 0.000 0.943 38 K CB 1.194 33.782 32.500 0.147 0.000 0.998 38 K HN 0.681 nan 8.250 nan 0.000 0.468 39 A N 1.580 124.459 122.820 0.099 0.000 2.540 39 A HA 0.418 4.733 4.320 -0.009 0.000 0.239 39 A C 0.718 178.335 177.584 0.055 0.000 1.061 39 A CA 1.046 53.129 52.037 0.075 0.000 0.758 39 A CB -0.489 18.535 19.000 0.039 0.000 0.991 39 A HN 0.873 nan 8.150 nan 0.000 0.502 40 G N 1.581 110.407 108.800 0.044 0.000 2.373 40 G HA2 0.013 3.967 3.960 -0.009 0.000 0.634 40 G HA3 0.013 3.967 3.960 -0.009 0.000 0.634 40 G C -0.593 174.266 174.900 -0.067 0.000 1.267 40 G CA -0.361 44.721 45.100 -0.030 0.000 1.008 40 G HN 0.874 nan 8.290 nan 0.000 0.497 41 K N 0.417 120.728 120.400 -0.148 0.000 2.154 41 K HA 0.577 4.892 4.320 -0.009 0.000 0.264 41 K C -0.589 175.773 176.600 -0.397 0.000 1.008 41 K CA -0.426 55.783 56.287 -0.130 0.000 0.937 41 K CB 0.692 33.165 32.500 -0.045 0.000 1.002 41 K HN 0.558 nan 8.250 nan 0.000 0.469 42 H N 0.062 119.120 119.070 -0.019 0.000 2.934 42 H HA 0.132 4.682 4.556 -0.009 0.000 0.340 42 H C -0.096 175.228 175.328 -0.006 0.000 1.008 42 H CA -0.845 55.183 56.048 -0.034 0.000 1.317 42 H CB 1.786 31.461 29.762 -0.144 0.000 1.670 42 H HN 0.892 nan 8.280 nan 0.000 0.516 43 G N 1.941 110.835 108.800 0.155 0.000 2.321 43 G HA2 0.124 4.079 3.960 -0.009 0.000 0.237 43 G HA3 0.124 4.079 3.960 -0.009 0.000 0.237 43 G C -0.828 174.025 174.900 -0.077 0.000 1.282 43 G CA 0.198 45.340 45.100 0.070 0.000 0.886 43 G HN 0.378 nan 8.290 nan 0.000 0.528 44 F N 3.404 122.985 119.950 -0.615 0.000 2.659 44 F HA 0.519 5.040 4.527 -0.009 0.000 0.342 44 F C -0.457 175.035 175.800 -0.513 0.000 1.168 44 F CA -1.192 56.518 58.000 -0.484 0.000 1.003 44 F CB 0.932 39.719 39.000 -0.354 0.000 1.267 44 F HN 0.646 nan 8.300 nan 0.000 0.463 45 H N 2.479 121.467 119.070 -0.136 0.000 2.946 45 H HA 0.706 5.257 4.556 -0.009 0.000 0.365 45 H C -1.277 173.973 175.328 -0.129 0.000 1.197 45 H CA -1.450 54.462 56.048 -0.226 0.000 1.131 45 H CB 1.798 31.332 29.762 -0.379 0.000 1.849 45 H HN 0.198 nan 8.280 nan 0.000 0.555 46 V N 2.297 122.233 119.914 0.038 0.000 2.383 46 V HA 0.145 4.259 4.120 -0.009 0.000 0.275 46 V C 0.042 176.230 176.094 0.157 0.000 1.036 46 V CA -0.405 61.934 62.300 0.066 0.000 0.889 46 V CB 0.156 31.997 31.823 0.031 0.000 0.985 46 V HN 0.700 nan 8.190 nan 0.000 0.459 47 H N 2.656 121.732 119.070 0.009 0.000 2.496 47 H HA 0.214 4.764 4.556 -0.009 0.000 0.342 47 H C 0.895 176.174 175.328 -0.081 0.000 1.170 47 H CA -0.406 55.663 56.048 0.036 0.000 1.274 47 H CB 2.318 32.129 29.762 0.081 0.000 1.538 47 H HN 0.774 nan 8.280 nan 0.000 0.542 48 E N 2.036 122.187 120.200 -0.082 0.000 2.097 48 E HA -0.148 4.197 4.350 -0.009 0.000 0.196 48 E C -0.502 175.792 176.600 -0.510 0.000 1.000 48 E CA 1.246 57.415 56.400 -0.386 0.000 0.804 48 E CB 0.211 29.476 29.700 -0.725 0.000 0.740 48 E HN 0.258 nan 8.360 nan 0.000 0.454 49 F N -0.761 119.219 119.950 0.050 0.000 2.443 49 F HA 0.423 4.945 4.527 -0.009 0.000 0.335 49 F C 1.104 176.902 175.800 -0.004 0.000 1.104 49 F CA -0.728 57.278 58.000 0.010 0.000 1.013 49 F CB 1.765 40.780 39.000 0.025 0.000 1.136 49 F HN -0.114 nan 8.300 nan 0.000 0.470 50 G N 0.702 109.599 108.800 0.163 0.000 3.374 50 G HA2 -0.031 3.924 3.960 -0.009 0.000 0.252 50 G HA3 -0.031 3.924 3.960 -0.009 0.000 0.252 50 G C -0.354 174.591 174.900 0.075 0.000 1.326 50 G CA -0.090 45.053 45.100 0.073 0.000 1.133 50 G HN 0.508 nan 8.290 nan 0.000 0.528 51 D N 0.889 121.358 120.400 0.115 0.000 2.428 51 D HA 0.173 4.807 4.640 -0.009 0.000 0.221 51 D C 1.561 177.890 176.300 0.049 0.000 1.123 51 D CA -0.256 53.780 54.000 0.061 0.000 0.869 51 D CB 1.129 41.949 40.800 0.033 0.000 1.032 51 D HN 0.122 nan 8.370 nan 0.000 0.506 52 T N -0.550 114.019 114.554 0.025 0.000 3.086 52 T HA 0.041 4.385 4.350 -0.009 0.000 0.250 52 T C 1.096 175.799 174.700 0.006 0.000 1.074 52 T CA -0.173 61.934 62.100 0.013 0.000 0.988 52 T CB -0.321 68.552 68.868 0.007 0.000 0.988 52 T HN 0.378 nan 8.240 nan 0.000 0.530 53 T N 1.721 116.277 114.554 0.004 0.000 2.855 53 T HA 0.148 4.492 4.350 -0.009 0.000 0.314 53 T C 0.364 175.064 174.700 0.000 0.000 1.077 53 T CA -0.324 61.775 62.100 -0.001 0.000 1.095 53 T CB -0.069 68.794 68.868 -0.008 0.000 0.987 53 T HN 0.425 nan 8.240 nan 0.000 0.546 54 N N 0.251 118.950 118.700 -0.002 0.000 2.758 54 N HA -0.161 4.574 4.740 -0.009 0.000 0.248 54 N C 0.745 176.256 175.510 0.002 0.000 1.076 54 N CA 0.998 54.048 53.050 0.000 0.000 0.696 54 N CB -1.853 36.635 38.487 0.002 0.000 0.979 54 N HN 1.728 nan 8.380 nan 0.000 0.550 55 G N -0.473 108.326 108.800 -0.002 0.000 2.386 55 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.295 55 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.295 55 G C 1.066 175.959 174.900 -0.011 0.000 0.979 55 G CA 0.665 45.762 45.100 -0.006 0.000 1.193 55 G HN 1.275 nan 8.290 nan 0.000 0.508 56 c N -2.115 116.477 118.600 -0.013 0.000 4.570 56 c HA -0.305 4.259 4.570 -0.009 0.000 0.280 56 c C 2.673 176.763 174.090 -0.000 0.000 1.622 56 c CA 2.166 58.479 56.329 -0.026 0.000 1.837 56 c CB -2.623 39.846 42.510 -0.070 0.000 1.869 56 c HN 1.791 nan 8.230 nan 0.000 0.686 57 T N -3.493 111.071 114.554 0.018 0.000 3.085 57 T HA 0.045 4.389 4.350 -0.009 0.000 0.263 57 T C 1.075 175.812 174.700 0.063 0.000 1.127 57 T CA 1.650 63.774 62.100 0.041 0.000 1.103 57 T CB -0.093 68.793 68.868 0.030 0.000 0.921 57 T HN 0.592 nan 8.240 nan 0.000 0.510 58 S N 0.456 116.191 115.700 0.059 0.000 2.540 58 S HA 0.544 5.008 4.470 -0.009 0.000 0.218 58 S C 2.167 176.868 174.600 0.167 0.000 0.977 58 S CA 0.102 58.347 58.200 0.075 0.000 0.918 58 S CB 0.016 63.227 63.200 0.018 0.000 0.806 58 S HN 0.686 nan 8.310 nan 0.000 0.496 59 A N 1.578 124.499 122.820 0.168 0.000 2.070 59 A HA 0.417 4.731 4.320 -0.009 0.000 0.220 59 A C 1.462 179.281 177.584 0.391 0.000 1.159 59 A CA 1.122 53.297 52.037 0.231 0.000 0.656 59 A CB -0.942 18.096 19.000 0.063 0.000 0.800 59 A HN 0.866 nan 8.150 nan 0.000 0.453 60 G N -2.321 106.716 108.800 0.395 0.000 2.660 60 G HA2 0.335 4.289 3.960 -0.009 0.000 0.215 60 G HA3 0.335 4.289 3.960 -0.009 0.000 0.215 60 G C 0.215 175.276 174.900 0.268 0.000 1.345 60 G CA -0.296 45.020 45.100 0.360 0.000 0.877 60 G HN 1.618 nan 8.290 nan 0.000 0.549 61 A N -0.957 121.898 122.820 0.057 0.000 2.250 61 A HA 0.730 5.045 4.320 -0.009 0.000 0.283 61 A C 0.584 178.029 177.584 -0.231 0.000 1.206 61 A CA 0.257 52.232 52.037 -0.103 0.000 0.840 61 A CB 0.021 18.907 19.000 -0.190 0.000 1.220 61 A HN 1.026 nan 8.150 nan 0.000 0.505 62 H N -0.973 117.769 119.070 -0.546 0.000 2.897 62 H HA 0.081 4.632 4.556 -0.008 0.000 0.347 62 H C -0.533 174.592 175.328 -0.338 0.000 1.068 62 H CA -0.230 55.489 56.048 -0.548 0.000 1.426 62 H CB 0.332 29.825 29.762 -0.448 0.000 1.410 62 H HN 0.493 nan 8.280 nan 0.000 0.597 63 F N 3.672 123.496 119.950 -0.210 0.000 2.546 63 F HA -0.057 4.464 4.527 -0.009 0.000 0.388 63 F C 0.249 175.925 175.800 -0.207 0.000 1.051 63 F CA -0.437 57.437 58.000 -0.210 0.000 1.130 63 F CB -0.286 38.620 39.000 -0.157 0.000 1.044 63 F HN 0.465 nan 8.300 nan 0.000 0.553 64 N N 8.196 126.577 118.700 -0.532 0.000 2.723 64 N HA 0.327 5.061 4.740 -0.009 0.000 0.290 64 N C -1.984 173.223 175.510 -0.505 0.000 1.882 64 N CA -1.787 50.954 53.050 -0.515 0.000 0.851 64 N CB 0.530 38.740 38.487 -0.461 0.000 1.234 64 N HN 0.271 nan 8.380 nan 0.000 0.491 65 P HA -0.077 nan 4.420 nan 0.000 0.220 65 P C 0.726 177.865 177.300 -0.267 0.000 1.148 65 P CA 1.142 63.950 63.100 -0.486 0.000 0.803 65 P CB 0.047 31.382 31.700 -0.608 0.000 0.782 66 T N -3.611 110.773 114.554 -0.283 0.000 3.169 66 T HA 0.147 4.491 4.350 -0.009 0.000 0.250 66 T C 0.672 175.321 174.700 -0.086 0.000 1.111 66 T CA -0.416 61.605 62.100 -0.132 0.000 1.010 66 T CB -0.912 67.888 68.868 -0.114 0.000 0.984 66 T HN 0.098 nan 8.240 nan 0.000 0.537 67 K N 1.512 121.851 120.400 -0.103 0.000 3.278 67 K HA -0.211 4.104 4.320 -0.009 0.000 0.270 67 K C -0.005 176.587 176.600 -0.013 0.000 0.955 67 K CA 0.446 56.698 56.287 -0.057 0.000 0.723 67 K CB -1.541 30.932 32.500 -0.046 0.000 1.382 67 K HN 0.673 nan 8.250 nan 0.000 0.461 68 Q N 0.053 119.870 119.800 0.028 0.000 2.699 68 Q HA 0.404 4.738 4.340 -0.009 0.000 0.240 68 Q C -0.213 175.835 176.000 0.080 0.000 1.033 68 Q CA -1.040 54.779 55.803 0.026 0.000 0.938 68 Q CB 1.281 30.006 28.738 -0.020 0.000 1.312 68 Q HN 0.201 nan 8.270 nan 0.000 0.507 69 E N 0.115 120.287 120.200 -0.047 0.000 2.250 69 E HA 0.155 4.499 4.350 -0.009 0.000 0.265 69 E C -1.055 175.225 176.600 -0.534 0.000 1.033 69 E CA -0.524 55.807 56.400 -0.114 0.000 0.888 69 E CB 0.874 30.534 29.700 -0.068 0.000 1.151 69 E HN 0.345 nan 8.360 nan 0.000 0.412 70 H N -0.384 118.247 119.070 -0.733 0.000 2.848 70 H HA 0.327 4.878 4.556 -0.009 0.000 0.341 70 H C -0.109 175.020 175.328 -0.332 0.000 1.060 70 H CA 1.045 56.636 56.048 -0.761 0.000 1.444 70 H CB 0.479 30.062 29.762 -0.299 0.000 1.446 70 H HN 0.517 nan 8.280 nan 0.000 0.583 71 G N 1.828 110.157 108.800 -0.785 0.000 2.782 71 G HA2 0.595 4.550 3.960 -0.009 0.000 0.304 71 G HA3 0.595 4.550 3.960 -0.009 0.000 0.304 71 G C -1.351 173.292 174.900 -0.427 0.000 1.315 71 G CA -0.400 44.430 45.100 -0.450 0.000 0.791 71 G HN 0.868 nan 8.290 nan 0.000 0.519 72 A N -0.305 122.399 122.820 -0.192 0.000 2.286 72 A HA 0.737 5.051 4.320 -0.009 0.000 0.286 72 A C -1.339 176.211 177.584 -0.057 0.000 1.097 72 A CA -1.149 50.835 52.037 -0.088 0.000 0.821 72 A CB 0.920 19.905 19.000 -0.026 0.000 1.076 72 A HN 0.297 nan 8.150 nan 0.000 0.490 73 P HA -0.208 nan 4.420 nan 0.000 0.216 73 P C 1.118 178.431 177.300 0.021 0.000 1.150 73 P CA 1.753 64.877 63.100 0.039 0.000 0.843 73 P CB 0.197 31.959 31.700 0.102 0.000 0.787 74 E N -1.048 119.160 120.200 0.014 0.000 2.435 74 E HA -0.035 4.309 4.350 -0.009 0.000 0.195 74 E C -0.076 176.520 176.600 -0.008 0.000 1.029 74 E CA 0.525 56.930 56.400 0.008 0.000 0.865 74 E CB -0.668 29.038 29.700 0.011 0.000 0.833 74 E HN 0.224 nan 8.360 nan 0.000 0.510 75 D N 2.086 122.470 120.400 -0.026 0.000 2.372 75 D HA -0.006 4.629 4.640 -0.009 0.000 0.243 75 D C 1.173 177.451 176.300 -0.037 0.000 1.121 75 D CA 0.438 54.415 54.000 -0.038 0.000 0.898 75 D CB 1.592 42.354 40.800 -0.064 0.000 1.202 75 D HN 0.108 nan 8.370 nan 0.000 0.428 76 S N 0.742 116.423 115.700 -0.032 0.000 2.453 76 S HA -0.017 4.448 4.470 -0.009 0.000 0.231 76 S C 0.980 175.556 174.600 -0.039 0.000 1.005 76 S CA 0.266 58.450 58.200 -0.026 0.000 0.949 76 S CB -0.016 63.172 63.200 -0.019 0.000 0.774 76 S HN 0.426 nan 8.310 nan 0.000 0.510 77 I N 3.127 123.662 120.570 -0.058 0.000 2.354 77 I HA 0.545 4.709 4.170 -0.009 0.000 0.286 77 I C -0.079 175.961 176.117 -0.128 0.000 1.007 77 I CA -0.700 60.553 61.300 -0.078 0.000 1.167 77 I CB 1.052 39.008 38.000 -0.073 0.000 1.320 77 I HN 0.377 nan 8.210 nan 0.000 0.458 78 R N 2.933 123.345 120.500 -0.145 0.000 2.774 78 R HA 0.449 4.784 4.340 -0.009 0.000 0.279 78 R C -1.486 174.720 176.300 -0.156 0.000 1.022 78 R CA -1.093 54.871 56.100 -0.226 0.000 0.855 78 R CB 1.041 31.240 30.300 -0.169 0.000 1.279 78 R HN 0.407 nan 8.270 nan 0.000 0.485 79 H N -0.278 118.737 119.070 -0.092 0.000 2.562 79 H HA 0.163 4.713 4.556 -0.009 0.000 0.352 79 H C 1.018 176.270 175.328 -0.125 0.000 1.125 79 H CA -0.650 55.336 56.048 -0.103 0.000 1.379 79 H CB 1.837 31.595 29.762 -0.007 0.000 1.464 79 H HN 0.286 nan 8.280 nan 0.000 0.563 80 V N 2.519 122.374 119.914 -0.099 0.000 2.392 80 V HA -0.211 3.903 4.120 -0.009 0.000 0.249 80 V C 2.280 178.392 176.094 0.030 0.000 1.059 80 V CA 2.351 64.573 62.300 -0.130 0.000 1.051 80 V CB -0.674 30.909 31.823 -0.399 0.000 0.658 80 V HN 1.076 nan 8.190 nan 0.000 0.455 81 G N -0.660 108.188 108.800 0.080 0.000 2.776 81 G HA2 -0.086 3.869 3.960 -0.009 0.000 0.209 81 G HA3 -0.086 3.869 3.960 -0.009 0.000 0.209 81 G C 0.206 175.155 174.900 0.081 0.000 1.145 81 G CA -0.050 45.120 45.100 0.117 0.000 0.791 81 G HN 0.464 nan 8.290 nan 0.000 0.530 82 D N 0.621 121.082 120.400 0.103 0.000 2.344 82 D HA 0.208 4.843 4.640 -0.009 0.000 0.253 82 D C 0.915 177.298 176.300 0.138 0.000 1.255 82 D CA 0.075 54.155 54.000 0.133 0.000 0.894 82 D CB 1.415 42.210 40.800 -0.009 0.000 1.067 82 D HN 0.097 nan 8.370 nan 0.000 0.492 83 L N 1.633 122.962 121.223 0.176 0.000 2.910 83 L HA 0.256 4.590 4.340 -0.009 0.000 0.252 83 L C 1.476 178.556 176.870 0.350 0.000 1.195 83 L CA -0.283 54.690 54.840 0.222 0.000 1.003 83 L CB -0.058 42.051 42.059 0.084 0.000 1.328 83 L HN 0.592 nan 8.230 nan 0.000 0.540 84 G N 1.164 110.138 108.800 0.290 0.000 2.514 84 G HA2 -0.255 3.699 3.960 -0.009 0.000 0.265 84 G HA3 -0.255 3.699 3.960 -0.009 0.000 0.265 84 G C -0.242 174.822 174.900 0.274 0.000 1.150 84 G CA -0.375 44.895 45.100 0.283 0.000 0.959 84 G HN 0.303 nan 8.290 nan 0.000 0.556 85 N N -0.499 118.369 118.700 0.280 0.000 2.272 85 N HA 0.562 5.296 4.740 -0.009 0.000 0.305 85 N C -0.642 175.010 175.510 0.235 0.000 1.103 85 N CA -0.381 52.792 53.050 0.206 0.000 0.791 85 N CB 2.430 41.001 38.487 0.139 0.000 1.356 85 N HN 0.488 nan 8.380 nan 0.000 0.486 86 V N 1.525 121.489 119.914 0.084 0.000 2.539 86 V HA 0.334 4.448 4.120 -0.009 0.000 0.292 86 V C 0.043 176.193 176.094 0.094 0.000 1.045 86 V CA -0.627 61.693 62.300 0.033 0.000 0.945 86 V CB 1.814 33.449 31.823 -0.313 0.000 0.993 86 V HN 0.326 nan 8.190 nan 0.000 0.464 87 V N 4.313 124.293 119.914 0.109 0.000 2.334 87 V HA 0.634 4.748 4.120 -0.009 0.000 0.281 87 V C 0.438 176.583 176.094 0.085 0.000 1.016 87 V CA -0.620 61.737 62.300 0.094 0.000 0.832 87 V CB 1.273 33.138 31.823 0.070 0.000 0.999 87 V HN 0.964 nan 8.190 nan 0.000 0.439 88 A N 4.121 127.010 122.820 0.115 0.000 2.331 88 A HA 0.782 5.097 4.320 -0.009 0.000 0.283 88 A C 0.800 178.421 177.584 0.062 0.000 1.142 88 A CA 0.245 52.330 52.037 0.079 0.000 0.812 88 A CB 0.717 19.771 19.000 0.089 0.000 1.074 88 A HN 0.967 nan 8.150 nan 0.000 0.497 89 G N -0.018 108.807 108.800 0.042 0.000 2.553 89 G HA2 0.455 4.410 3.960 -0.009 0.000 0.278 89 G HA3 0.455 4.410 3.960 -0.009 0.000 0.278 89 G C 1.185 176.104 174.900 0.031 0.000 1.349 89 G CA 0.161 45.281 45.100 0.032 0.000 1.037 89 G HN 1.328 nan 8.290 nan 0.000 0.508 90 A N -0.168 122.666 122.820 0.023 0.000 1.940 90 A HA -0.094 4.221 4.320 -0.009 0.000 0.219 90 A C 1.930 179.525 177.584 0.019 0.000 1.176 90 A CA 2.297 54.347 52.037 0.020 0.000 0.631 90 A CB -0.486 18.523 19.000 0.015 0.000 0.814 90 A HN 0.659 nan 8.150 nan 0.000 0.446 91 D N -1.878 118.532 120.400 0.016 0.000 2.363 91 D HA 0.201 4.835 4.640 -0.009 0.000 0.226 91 D C 1.226 177.533 176.300 0.012 0.000 1.020 91 D CA 1.117 55.125 54.000 0.013 0.000 0.892 91 D CB -0.686 40.120 40.800 0.010 0.000 0.900 91 D HN 0.880 nan 8.370 nan 0.000 0.531 92 G N -0.221 108.588 108.800 0.016 0.000 2.176 92 G HA2 -0.264 3.690 3.960 -0.009 0.000 0.253 92 G HA3 -0.264 3.690 3.960 -0.009 0.000 0.253 92 G C 0.101 175.004 174.900 0.004 0.000 0.979 92 G CA -0.022 45.084 45.100 0.008 0.000 0.641 92 G HN 0.422 nan 8.290 nan 0.000 0.530 93 N N 0.755 119.464 118.700 0.015 0.000 2.495 93 N HA 0.762 5.497 4.740 -0.009 0.000 0.280 93 N C 0.056 175.586 175.510 0.033 0.000 1.168 93 N CA 0.638 53.702 53.050 0.022 0.000 0.978 93 N CB 1.757 40.253 38.487 0.015 0.000 1.191 93 N HN 0.998 nan 8.380 nan 0.000 0.497 94 A N 0.296 123.146 122.820 0.051 0.000 2.549 94 A HA 0.621 4.935 4.320 -0.009 0.000 0.297 94 A C -1.305 176.300 177.584 0.035 0.000 1.061 94 A CA -0.567 51.506 52.037 0.060 0.000 0.690 94 A CB 1.186 20.236 19.000 0.083 0.000 1.287 94 A HN 0.307 nan 8.150 nan 0.000 0.402 95 V N 1.930 121.858 119.914 0.023 0.000 2.531 95 V HA 0.531 4.645 4.120 -0.009 0.000 0.301 95 V C -1.262 174.848 176.094 0.026 0.000 1.034 95 V CA -0.446 61.838 62.300 -0.025 0.000 0.865 95 V CB 1.447 33.270 31.823 0.001 0.000 0.995 95 V HN 0.874 nan 8.190 nan 0.000 0.424 96 Y N 4.860 125.039 120.300 -0.201 0.000 2.391 96 Y HA 0.648 5.193 4.550 -0.008 0.000 0.341 96 Y C -0.465 175.373 175.900 -0.103 0.000 0.965 96 Y CA -0.666 57.352 58.100 -0.137 0.000 1.067 96 Y CB 1.879 40.224 38.460 -0.192 0.000 1.199 96 Y HN 0.648 nan 8.280 nan 0.000 0.450 97 N N 4.175 122.673 118.700 -0.337 0.000 2.336 97 N HA 0.794 5.528 4.740 -0.009 0.000 0.290 97 N C -1.778 173.527 175.510 -0.342 0.000 1.058 97 N CA -0.465 52.489 53.050 -0.160 0.000 0.865 97 N CB 2.128 40.611 38.487 -0.007 0.000 1.581 97 N HN 0.816 nan 8.380 nan 0.000 0.480 98 A N 0.699 123.445 122.820 -0.123 0.000 2.608 98 A HA 0.716 5.030 4.320 -0.009 0.000 0.292 98 A C -1.259 176.391 177.584 0.111 0.000 1.066 98 A CA -0.535 51.466 52.037 -0.060 0.000 0.676 98 A CB 1.430 20.355 19.000 -0.126 0.000 1.277 98 A HN 0.338 nan 8.150 nan 0.000 0.413 99 T N 1.387 116.000 114.554 0.098 0.000 2.815 99 T HA 0.576 4.921 4.350 -0.009 0.000 0.289 99 T C -1.278 173.455 174.700 0.056 0.000 1.000 99 T CA 0.009 62.156 62.100 0.078 0.000 0.958 99 T CB 1.097 70.019 68.868 0.091 0.000 0.944 99 T HN 0.678 nan 8.240 nan 0.000 0.442 100 D N 1.309 121.743 120.400 0.057 0.000 2.342 100 D HA 0.460 5.095 4.640 -0.009 0.000 0.243 100 D C 0.630 176.955 176.300 0.043 0.000 1.019 100 D CA -0.725 53.319 54.000 0.074 0.000 0.864 100 D CB 1.352 42.230 40.800 0.131 0.000 1.315 100 D HN 0.272 nan 8.370 nan 0.000 0.468 101 K N 2.043 122.472 120.400 0.048 0.000 2.373 101 K HA 0.199 4.513 4.320 -0.009 0.000 0.200 101 K C 1.070 177.714 176.600 0.074 0.000 1.054 101 K CA -0.199 56.114 56.287 0.043 0.000 1.065 101 K CB 0.744 33.263 32.500 0.032 0.000 0.886 101 K HN 0.330 nan 8.250 nan 0.000 0.546 102 L N 1.465 122.741 121.223 0.089 0.000 2.145 102 L HA 0.181 4.515 4.340 -0.009 0.000 0.201 102 L C 1.433 178.406 176.870 0.171 0.000 1.075 102 L CA 0.880 55.795 54.840 0.124 0.000 0.773 102 L CB -0.544 41.551 42.059 0.061 0.000 0.936 102 L HN 0.177 nan 8.230 nan 0.000 0.451 103 I N -2.293 118.358 120.570 0.135 0.000 3.004 103 I HA 0.324 4.489 4.170 -0.009 0.000 0.287 103 I C 0.379 176.575 176.117 0.131 0.000 1.144 103 I CA 0.049 61.438 61.300 0.150 0.000 1.353 103 I CB 1.194 39.267 38.000 0.122 0.000 1.417 103 I HN -0.007 nan 8.210 nan 0.000 0.602 104 S N 2.719 118.484 115.700 0.109 0.000 2.596 104 S HA 0.547 5.012 4.470 -0.009 0.000 0.270 104 S C -0.158 174.443 174.600 0.000 0.000 1.155 104 S CA -0.878 57.361 58.200 0.065 0.000 0.827 104 S CB 1.630 64.882 63.200 0.086 0.000 1.130 104 S HN 0.715 nan 8.310 nan 0.000 0.467 105 L N 2.079 123.297 121.223 -0.009 0.000 2.728 105 L HA 0.477 4.812 4.340 -0.009 0.000 0.238 105 L C -0.063 176.793 176.870 -0.023 0.000 1.143 105 L CA -0.036 54.777 54.840 -0.044 0.000 0.937 105 L CB -0.191 41.855 42.059 -0.022 0.000 1.225 105 L HN 0.453 nan 8.230 nan 0.000 0.507 106 N N -0.282 118.418 118.700 -0.001 0.000 2.494 106 N HA 0.537 5.271 4.740 -0.009 0.000 0.270 106 N C -0.048 175.471 175.510 0.016 0.000 1.285 106 N CA 0.382 53.434 53.050 0.003 0.000 0.812 106 N CB 2.490 40.979 38.487 0.004 0.000 1.557 106 N HN 0.080 nan 8.380 nan 0.000 0.487 107 G N 0.531 109.339 108.800 0.013 0.000 2.642 107 G HA2 -0.307 3.647 3.960 -0.009 0.000 0.231 107 G HA3 -0.307 3.647 3.960 -0.009 0.000 0.231 107 G C 0.800 175.736 174.900 0.060 0.000 1.338 107 G CA 0.333 45.443 45.100 0.016 0.000 0.883 107 G HN 0.811 nan 8.290 nan 0.000 0.570 108 S N -1.540 114.199 115.700 0.065 0.000 2.447 108 S HA -0.040 4.425 4.470 -0.009 0.000 0.233 108 S C 1.364 176.200 174.600 0.393 0.000 1.006 108 S CA 1.869 60.171 58.200 0.170 0.000 0.957 108 S CB -0.261 63.016 63.200 0.127 0.000 0.773 108 S HN 0.777 nan 8.310 nan 0.000 0.507 109 H N 0.885 120.045 119.070 0.149 0.000 2.519 109 H HA 0.375 4.926 4.556 -0.009 0.000 0.289 109 H C 0.369 175.837 175.328 0.233 0.000 1.040 109 H CA -0.280 55.922 56.048 0.258 0.000 1.165 109 H CB 0.311 30.151 29.762 0.130 0.000 1.462 109 H HN 0.342 nan 8.280 nan 0.000 0.555 110 S N 1.662 117.482 115.700 0.201 0.000 2.549 110 S HA 0.021 4.486 4.470 -0.009 0.000 0.286 110 S C 1.337 175.835 174.600 -0.169 0.000 1.314 110 S CA -0.556 57.653 58.200 0.014 0.000 1.062 110 S CB 0.184 63.374 63.200 -0.017 0.000 0.865 110 S HN 0.541 nan 8.310 nan 0.000 0.498 111 I N 3.187 123.618 120.570 -0.232 0.000 3.928 111 I HA 0.401 4.565 4.170 -0.009 0.000 0.335 111 I C -0.227 175.690 176.117 -0.334 0.000 1.325 111 I CA -0.561 60.508 61.300 -0.386 0.000 1.107 111 I CB 0.047 37.827 38.000 -0.367 0.000 1.014 111 I HN 0.372 nan 8.210 nan 0.000 0.400 112 I N 3.760 124.185 120.570 -0.243 0.000 2.598 112 I HA 0.139 4.303 4.170 -0.009 0.000 0.284 112 I C 1.509 177.536 176.117 -0.150 0.000 1.140 112 I CA 1.236 62.430 61.300 -0.176 0.000 1.420 112 I CB -0.155 37.778 38.000 -0.112 0.000 1.387 112 I HN 0.621 nan 8.210 nan 0.000 0.553 113 G N 6.176 114.906 108.800 -0.117 0.000 2.157 113 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.248 113 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.248 113 G C 0.574 175.423 174.900 -0.084 0.000 0.979 113 G CA -0.195 44.858 45.100 -0.078 0.000 0.650 113 G HN 0.583 nan 8.290 nan 0.000 0.529 114 R N -0.025 120.388 120.500 -0.145 0.000 2.843 114 R HA 0.738 5.073 4.340 -0.009 0.000 0.232 114 R C 0.395 176.650 176.300 -0.076 0.000 1.305 114 R CA 0.029 56.041 56.100 -0.146 0.000 1.096 114 R CB 0.975 31.082 30.300 -0.321 0.000 1.455 114 R HN 0.460 nan 8.270 nan 0.000 0.520 115 S N 0.279 115.960 115.700 -0.032 0.000 2.537 115 S HA 0.548 5.013 4.470 -0.009 0.000 0.301 115 S C -0.253 174.358 174.600 0.018 0.000 1.092 115 S CA -0.924 57.279 58.200 0.005 0.000 1.048 115 S CB 1.433 64.646 63.200 0.021 0.000 1.053 115 S HN 0.239 nan 8.310 nan 0.000 0.501 116 M N 2.526 122.147 119.600 0.035 0.000 2.300 116 M HA 0.578 5.052 4.480 -0.009 0.000 0.348 116 M C -1.006 175.308 176.300 0.023 0.000 1.151 116 M CA -0.969 54.362 55.300 0.051 0.000 1.046 116 M CB 1.330 34.036 32.600 0.177 0.000 1.647 116 M HN 0.638 nan 8.290 nan 0.000 0.451 117 V N 4.342 124.246 119.914 -0.016 0.000 2.760 117 V HA 0.568 4.683 4.120 -0.009 0.000 0.309 117 V C -0.750 175.295 176.094 -0.082 0.000 1.077 117 V CA -0.836 61.378 62.300 -0.144 0.000 0.910 117 V CB 2.774 34.304 31.823 -0.487 0.000 1.008 117 V HN 0.852 nan 8.190 nan 0.000 0.424 118 I N 3.734 124.203 120.570 -0.168 0.000 2.404 118 I HA 0.562 4.726 4.170 -0.009 0.000 0.293 118 I C -0.389 175.538 176.117 -0.315 0.000 0.992 118 I CA -0.307 60.869 61.300 -0.206 0.000 1.149 118 I CB 1.076 38.782 38.000 -0.489 0.000 1.315 118 I HN 0.674 nan 8.210 nan 0.000 0.446 119 H N 5.269 124.330 119.070 -0.016 0.000 2.508 119 H HA 0.152 4.703 4.556 -0.009 0.000 0.344 119 H C 0.275 175.684 175.328 0.135 0.000 1.192 119 H CA -0.330 55.758 56.048 0.065 0.000 1.290 119 H CB 1.855 31.694 29.762 0.129 0.000 1.571 119 H HN 0.681 nan 8.280 nan 0.000 0.555 120 E N 1.284 121.629 120.200 0.242 0.000 2.077 120 E HA -0.148 4.197 4.350 -0.009 0.000 0.193 120 E C -0.247 176.458 176.600 0.176 0.000 0.989 120 E CA 1.012 57.531 56.400 0.198 0.000 0.800 120 E CB 0.335 30.108 29.700 0.121 0.000 0.746 120 E HN 0.470 nan 8.360 nan 0.000 0.452 121 N N 0.139 118.904 118.700 0.109 0.000 2.815 121 N HA 0.091 4.826 4.740 -0.009 0.000 0.315 121 N C -0.948 174.536 175.510 -0.042 0.000 1.320 121 N CA -0.566 52.469 53.050 -0.025 0.000 0.846 121 N CB 0.790 39.269 38.487 -0.013 0.000 1.344 121 N HN 0.103 nan 8.380 nan 0.000 0.593 122 E N 0.623 120.777 120.200 -0.077 0.000 2.384 122 E HA -0.053 4.291 4.350 -0.009 0.000 0.266 122 E C -0.925 175.702 176.600 0.046 0.000 1.012 122 E CA -0.232 56.150 56.400 -0.031 0.000 0.901 122 E CB 0.555 30.235 29.700 -0.034 0.000 0.967 122 E HN 0.284 nan 8.360 nan 0.000 0.435 123 D N 3.464 123.928 120.400 0.107 0.000 2.316 123 D HA -0.021 4.614 4.640 -0.009 0.000 0.245 123 D C -0.001 176.398 176.300 0.165 0.000 1.171 123 D CA -0.380 53.735 54.000 0.193 0.000 0.856 123 D CB 0.929 41.933 40.800 0.341 0.000 1.090 123 D HN 0.494 nan 8.370 nan 0.000 0.476 124 D N 3.691 124.179 120.400 0.146 0.000 2.336 124 D HA -0.063 4.571 4.640 -0.009 0.000 0.229 124 D C 1.151 177.529 176.300 0.130 0.000 1.061 124 D CA -0.135 53.938 54.000 0.122 0.000 0.875 124 D CB -0.587 40.283 40.800 0.117 0.000 0.904 124 D HN 0.553 nan 8.370 nan 0.000 0.525 125 L N -1.321 120.014 121.223 0.187 0.000 3.976 125 L HA -0.247 4.087 4.340 -0.009 0.000 0.418 125 L C 1.378 178.284 176.870 0.059 0.000 1.177 125 L CA 0.234 55.133 54.840 0.097 0.000 0.968 125 L CB -2.293 39.791 42.059 0.041 0.000 1.933 125 L HN 0.431 nan 8.230 nan 0.000 0.976 126 G N -0.335 108.570 108.800 0.175 0.000 2.148 126 G HA2 -0.339 3.616 3.960 -0.009 0.000 0.254 126 G HA3 -0.339 3.616 3.960 -0.009 0.000 0.254 126 G C 0.770 175.699 174.900 0.048 0.000 0.981 126 G CA 0.664 45.830 45.100 0.109 0.000 0.670 126 G HN 0.595 nan 8.290 nan 0.000 0.528 127 R N -0.138 120.392 120.500 0.051 0.000 2.397 127 R HA 0.318 4.652 4.340 -0.009 0.000 0.241 127 R C 2.379 178.694 176.300 0.024 0.000 0.914 127 R CA 0.445 56.560 56.100 0.025 0.000 1.071 127 R CB 0.370 30.682 30.300 0.020 0.000 1.116 127 R HN 0.269 nan 8.270 nan 0.000 0.524 128 G N 0.485 109.318 108.800 0.056 0.000 2.650 128 G HA2 0.046 4.001 3.960 -0.009 0.000 0.214 128 G HA3 0.046 4.001 3.960 -0.009 0.000 0.214 128 G C 1.038 175.888 174.900 -0.082 0.000 1.136 128 G CA 0.487 45.625 45.100 0.064 0.000 0.789 128 G HN 0.407 nan 8.290 nan 0.000 0.536 129 G N -0.466 108.283 108.800 -0.085 0.000 2.160 129 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.251 129 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.251 129 G C 0.092 174.824 174.900 -0.281 0.000 1.008 129 G CA 0.295 45.291 45.100 -0.174 0.000 0.724 129 G HN 0.639 nan 8.290 nan 0.000 0.514 130 H N -0.858 118.210 119.070 -0.004 0.000 2.573 130 H HA 0.354 4.904 4.556 -0.009 0.000 0.351 130 H C 1.129 176.448 175.328 -0.014 0.000 1.163 130 H CA -0.089 55.954 56.048 -0.009 0.000 1.205 130 H CB 1.659 31.415 29.762 -0.011 0.000 1.605 130 H HN 0.333 nan 8.280 nan 0.000 0.525 131 E N 2.114 122.382 120.200 0.113 0.000 2.085 131 E HA -0.136 4.209 4.350 -0.009 0.000 0.194 131 E C 1.198 177.816 176.600 0.029 0.000 0.994 131 E CA 0.972 57.400 56.400 0.048 0.000 0.801 131 E CB 0.089 29.807 29.700 0.030 0.000 0.743 131 E HN 0.562 nan 8.360 nan 0.000 0.453 132 L N 0.592 121.833 121.223 0.030 0.000 2.362 132 L HA -0.096 4.239 4.340 -0.009 0.000 0.219 132 L C 2.458 179.307 176.870 -0.036 0.000 1.134 132 L CA 0.512 55.334 54.840 -0.031 0.000 0.807 132 L CB -0.108 41.914 42.059 -0.061 0.000 0.927 132 L HN 0.134 nan 8.230 nan 0.000 0.447 133 S N -0.132 115.595 115.700 0.046 0.000 2.359 133 S HA -0.150 4.314 4.470 -0.009 0.000 0.224 133 S C 1.660 176.298 174.600 0.063 0.000 1.035 133 S CA 1.248 59.488 58.200 0.067 0.000 1.018 133 S CB -0.096 63.169 63.200 0.108 0.000 0.876 133 S HN 0.300 nan 8.310 nan 0.000 0.448 134 K N 0.942 121.364 120.400 0.037 0.000 2.522 134 K HA 0.249 4.564 4.320 -0.009 0.000 0.194 134 K C 0.971 177.590 176.600 0.032 0.000 1.026 134 K CA 0.188 56.499 56.287 0.040 0.000 1.119 134 K CB 0.224 32.731 32.500 0.012 0.000 0.856 134 K HN 0.300 nan 8.250 nan 0.000 0.513 135 V N -0.716 119.171 119.914 -0.045 0.000 3.103 135 V HA -0.043 4.071 4.120 -0.009 0.000 0.229 135 V C 1.613 177.459 176.094 -0.413 0.000 1.304 135 V CA 1.345 63.583 62.300 -0.103 0.000 1.298 135 V CB 0.862 32.608 31.823 -0.128 0.000 1.093 135 V HN 0.348 nan 8.190 nan 0.000 0.489 136 T N -3.336 110.900 114.554 -0.529 0.000 3.016 136 T HA 0.389 4.734 4.350 -0.009 0.000 0.271 136 T C 1.480 175.735 174.700 -0.741 0.000 0.968 136 T CA 1.082 62.739 62.100 -0.737 0.000 0.891 136 T CB 1.072 69.690 68.868 -0.416 0.000 1.149 136 T HN 1.125 nan 8.240 nan 0.000 0.524 137 G N 2.407 110.870 108.800 -0.561 0.000 2.179 137 G HA2 -0.354 3.601 3.960 -0.009 0.000 0.260 137 G HA3 -0.354 3.601 3.960 -0.009 0.000 0.260 137 G C 0.383 175.253 174.900 -0.050 0.000 0.977 137 G CA 0.405 45.428 45.100 -0.129 0.000 0.641 137 G HN 1.147 nan 8.290 nan 0.000 0.533 138 N N -1.718 116.908 118.700 -0.123 0.000 2.740 138 N HA -0.105 4.630 4.740 -0.009 0.000 0.248 138 N C 1.277 176.741 175.510 -0.077 0.000 1.062 138 N CA 2.118 55.106 53.050 -0.102 0.000 0.704 138 N CB -1.215 37.215 38.487 -0.096 0.000 0.968 138 N HN 1.703 nan 8.380 nan 0.000 0.547 139 A N -0.223 122.539 122.820 -0.097 0.000 2.206 139 A HA 0.523 4.837 4.320 -0.009 0.000 0.211 139 A C 1.709 179.307 177.584 0.024 0.000 1.158 139 A CA 1.448 53.456 52.037 -0.047 0.000 0.761 139 A CB -0.511 18.424 19.000 -0.108 0.000 0.801 139 A HN 1.697 nan 8.150 nan 0.000 0.473 140 G N -1.663 107.146 108.800 0.014 0.000 2.632 140 G HA2 0.227 4.182 3.960 -0.009 0.000 0.224 140 G HA3 0.227 4.182 3.960 -0.009 0.000 0.224 140 G C 0.546 175.578 174.900 0.220 0.000 1.341 140 G CA -0.314 44.837 45.100 0.086 0.000 0.880 140 G HN 1.467 nan 8.290 nan 0.000 0.566 141 G N -0.617 108.283 108.800 0.167 0.000 2.690 141 G HA2 0.461 4.415 3.960 -0.009 0.000 0.239 141 G HA3 0.461 4.415 3.960 -0.009 0.000 0.239 141 G C 0.314 175.315 174.900 0.169 0.000 1.233 141 G CA 0.080 45.275 45.100 0.157 0.000 0.847 141 G HN 0.752 nan 8.290 nan 0.000 0.588 142 R N 1.225 121.748 120.500 0.039 0.000 2.204 142 R HA 0.249 4.583 4.340 -0.009 0.000 0.341 142 R C 1.009 177.243 176.300 -0.110 0.000 1.035 142 R CA -0.461 55.545 56.100 -0.157 0.000 0.887 142 R CB 1.000 31.201 30.300 -0.164 0.000 1.114 142 R HN 0.425 nan 8.270 nan 0.000 0.473 143 L N 1.410 122.556 121.223 -0.127 0.000 2.131 143 L HA 0.116 4.450 4.340 -0.009 0.000 0.206 143 L C 0.892 177.709 176.870 -0.089 0.000 1.087 143 L CA 0.813 55.597 54.840 -0.093 0.000 0.767 143 L CB -0.016 41.976 42.059 -0.112 0.000 0.917 143 L HN 0.599 nan 8.230 nan 0.000 0.441 144 A N -1.221 121.532 122.820 -0.112 0.000 2.604 144 A HA 0.626 4.940 4.320 -0.009 0.000 0.295 144 A C -1.197 176.355 177.584 -0.053 0.000 1.067 144 A CA -0.569 51.437 52.037 -0.053 0.000 0.683 144 A CB 1.306 20.307 19.000 0.001 0.000 1.281 144 A HN 0.239 nan 8.150 nan 0.000 0.407 145 c N -0.802 117.788 118.600 -0.016 0.000 3.311 145 c HA 1.054 5.618 4.570 -0.009 0.000 0.325 145 c C 0.063 174.167 174.090 0.024 0.000 1.352 145 c CA -0.038 56.283 56.329 -0.013 0.000 1.308 145 c CB 1.218 43.682 42.510 -0.078 0.000 1.619 145 c HN 2.395 nan 8.230 nan 0.000 0.469 146 G N 0.093 108.916 108.800 0.038 0.000 2.673 146 G HA2 0.630 4.584 3.960 -0.009 0.000 0.292 146 G HA3 0.630 4.584 3.960 -0.009 0.000 0.292 146 G C -1.618 173.307 174.900 0.041 0.000 1.450 146 G CA -0.516 44.611 45.100 0.044 0.000 0.837 146 G HN 1.255 nan 8.290 nan 0.000 0.505 147 V N 0.612 120.545 119.914 0.031 0.000 2.546 147 V HA 0.322 4.436 4.120 -0.009 0.000 0.284 147 V C 0.556 176.662 176.094 0.021 0.000 1.050 147 V CA -0.591 61.720 62.300 0.017 0.000 0.981 147 V CB 1.528 33.358 31.823 0.011 0.000 0.990 147 V HN 0.536 nan 8.190 nan 0.000 0.474 148 V N 4.588 124.493 119.914 -0.014 0.000 2.427 148 V HA 0.513 4.627 4.120 -0.009 0.000 0.268 148 V C 0.892 176.965 176.094 -0.035 0.000 1.046 148 V CA 0.230 62.510 62.300 -0.033 0.000 0.970 148 V CB 0.671 32.387 31.823 -0.178 0.000 1.001 148 V HN 1.019 nan 8.190 nan 0.000 0.476 149 G N 4.278 113.083 108.800 0.009 0.000 2.454 149 G HA2 0.667 4.622 3.960 -0.009 0.000 0.329 149 G HA3 0.667 4.622 3.960 -0.009 0.000 0.329 149 G C -0.726 174.183 174.900 0.015 0.000 1.177 149 G CA -1.026 44.078 45.100 0.006 0.000 0.951 149 G HN 0.619 nan 8.290 nan 0.000 0.485 150 L N 0.844 122.070 121.223 0.006 0.000 2.416 150 L HA 0.461 4.796 4.340 -0.009 0.000 0.272 150 L C 0.864 177.753 176.870 0.031 0.000 1.161 150 L CA -0.281 54.568 54.840 0.014 0.000 0.845 150 L CB 0.943 43.005 42.059 0.005 0.000 1.119 150 L HN 0.582 nan 8.230 nan 0.000 0.464 151 A N 2.769 125.616 122.820 0.046 0.000 2.354 151 A HA 0.820 5.135 4.320 -0.009 0.000 0.321 151 A C -0.084 177.523 177.584 0.039 0.000 1.125 151 A CA -0.545 51.521 52.037 0.048 0.000 0.799 151 A CB 1.307 20.349 19.000 0.070 0.000 1.293 151 A HN 0.776 nan 8.150 nan 0.000 0.452 152 A N 0.791 123.630 122.820 0.031 0.000 2.531 152 A HA 0.491 4.806 4.320 -0.009 0.000 0.236 152 A C 0.393 177.994 177.584 0.029 0.000 1.062 152 A CA 0.686 52.738 52.037 0.025 0.000 0.760 152 A CB -0.303 18.709 19.000 0.019 0.000 0.995 152 A HN 0.927 nan 8.150 nan 0.000 0.501 153 E N 0.000 120.215 120.200 0.026 0.000 2.725 153 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 153 E CA 0.000 56.417 56.400 0.028 0.000 0.976 153 E CB 0.000 29.720 29.700 0.033 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440