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 1y1l_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVLFVCIHNT ARSVMAEALF NAMAKSWKAE SAGVEKAERV DETVKRLLAE DATA SEQUENCE RGLKAKEKPR TVDEVNLDDF DLIVTVcEES ScVVLPTDKP VTRWHIENPA DATA SEQUENCE GKDEGTYRRV LAEIEERVKK LVGE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.828 176.600 0.380 0.000 0.988 1 K CA 0.000 56.388 56.287 0.167 0.000 0.838 1 K CB 0.000 32.562 32.500 0.103 0.000 1.064 2 V N 2.486 122.564 119.914 0.274 0.000 2.881 2 V HA 0.660 4.785 4.120 0.009 0.000 0.316 2 V C -1.263 174.659 176.094 -0.287 0.000 1.070 2 V CA -1.038 61.213 62.300 -0.082 0.000 0.976 2 V CB 1.658 33.125 31.823 -0.594 0.000 1.038 2 V HN 0.729 nan 8.190 nan 0.000 0.446 3 L N 5.222 126.097 121.223 -0.579 0.000 2.349 3 L HA 0.590 4.936 4.340 0.009 0.000 0.278 3 L C -1.575 174.861 176.870 -0.724 0.000 0.996 3 L CA -0.520 53.880 54.840 -0.735 0.000 0.825 3 L CB 1.495 42.811 42.059 -1.238 0.000 1.243 3 L HN 0.683 nan 8.230 nan 0.000 0.412 4 F N 5.199 124.932 119.950 -0.362 0.000 2.371 4 F HA 0.407 4.942 4.527 0.012 0.000 0.363 4 F C 0.176 175.822 175.800 -0.258 0.000 1.122 4 F CA -0.514 57.295 58.000 -0.319 0.000 1.129 4 F CB 1.617 40.473 39.000 -0.240 0.000 1.173 4 F HN 0.146 nan 8.300 nan 0.000 0.489 5 V N 5.117 124.951 119.914 -0.134 0.000 2.604 5 V HA 0.804 4.930 4.120 0.009 0.000 0.305 5 V C -0.603 175.450 176.094 -0.068 0.000 1.043 5 V CA -0.600 61.635 62.300 -0.109 0.000 0.888 5 V CB 1.184 32.911 31.823 -0.159 0.000 0.995 5 V HN 1.018 nan 8.190 nan 0.000 0.429 6 C N 5.586 124.870 119.300 -0.027 0.000 3.235 6 C HA 0.645 5.111 4.460 0.009 0.000 0.351 6 C C 1.294 176.303 174.990 0.031 0.000 1.520 6 C CA -0.579 58.445 59.018 0.009 0.000 1.474 6 C CB 0.897 28.663 27.740 0.042 0.000 2.019 6 C HN 0.927 nan 8.230 nan 0.000 0.446 7 I N 1.264 121.880 120.570 0.078 0.000 2.070 7 I HA -0.119 4.056 4.170 0.009 0.000 0.224 7 I C 2.609 178.811 176.117 0.142 0.000 1.049 7 I CA 2.326 63.681 61.300 0.091 0.000 1.334 7 I CB -0.848 37.200 38.000 0.079 0.000 1.095 7 I HN 0.977 nan 8.210 nan 0.000 0.391 8 H N 1.115 120.184 119.070 -0.002 0.000 2.546 8 H HA 0.002 4.563 4.556 0.009 0.000 0.277 8 H C 0.692 176.023 175.328 0.005 0.000 1.004 8 H CA 0.597 56.647 56.048 0.003 0.000 1.231 8 H CB -0.524 29.243 29.762 0.009 0.000 1.382 8 H HN 0.484 nan 8.280 nan 0.000 0.580 9 N N 0.298 118.920 118.700 -0.130 0.000 2.642 9 N HA -0.201 4.545 4.740 0.009 0.000 0.269 9 N C -0.586 174.787 175.510 -0.229 0.000 1.073 9 N CA 0.522 53.483 53.050 -0.149 0.000 0.748 9 N CB -0.393 38.054 38.487 -0.067 0.000 0.894 9 N HN 0.632 nan 8.380 nan 0.000 0.548 10 T N -1.061 113.283 114.554 -0.351 0.000 3.048 10 T HA 0.366 4.722 4.350 0.009 0.000 0.254 10 T C 1.061 175.690 174.700 -0.118 0.000 0.942 10 T CA 0.667 62.614 62.100 -0.255 0.000 0.931 10 T CB 0.379 69.018 68.868 -0.381 0.000 1.220 10 T HN 0.562 nan 8.240 nan 0.000 0.503 11 A N 1.659 124.414 122.820 -0.109 0.000 1.962 11 A HA 0.412 4.738 4.320 0.009 0.000 0.202 11 A C 1.809 179.379 177.584 -0.023 0.000 2.303 11 A CA -0.028 52.003 52.037 -0.009 0.000 1.341 11 A CB -0.226 18.793 19.000 0.031 0.000 1.044 11 A HN 0.132 nan 8.150 nan 0.000 0.583 12 R N 0.921 121.406 120.500 -0.026 0.000 2.134 12 R HA -0.166 4.179 4.340 0.009 0.000 0.248 12 R C 2.372 178.656 176.300 -0.027 0.000 1.143 12 R CA 2.010 58.102 56.100 -0.013 0.000 0.957 12 R CB -0.832 29.479 30.300 0.019 0.000 0.867 12 R HN 0.550 nan 8.270 nan 0.000 0.441 13 S N 0.877 116.563 115.700 -0.024 0.000 2.359 13 S HA -0.136 4.340 4.470 0.009 0.000 0.223 13 S C 2.260 176.817 174.600 -0.072 0.000 1.039 13 S CA 1.762 59.948 58.200 -0.023 0.000 1.042 13 S CB -0.496 62.691 63.200 -0.022 0.000 0.915 13 S HN 0.118 nan 8.310 nan 0.000 0.439 14 V N 1.994 121.872 119.914 -0.060 0.000 2.427 14 V HA -0.168 3.957 4.120 0.009 0.000 0.248 14 V C 2.271 178.319 176.094 -0.076 0.000 1.051 14 V CA 1.639 63.905 62.300 -0.056 0.000 1.048 14 V CB -0.828 30.976 31.823 -0.031 0.000 0.666 14 V HN 0.423 nan 8.190 nan 0.000 0.456 15 M N 0.228 119.785 119.600 -0.071 0.000 2.059 15 M HA -0.146 4.340 4.480 0.009 0.000 0.259 15 M C 2.506 178.719 176.300 -0.145 0.000 1.072 15 M CA 2.297 57.557 55.300 -0.067 0.000 1.117 15 M CB -0.673 31.909 32.600 -0.030 0.000 1.320 15 M HN 0.369 nan 8.290 nan 0.000 0.408 16 A N 0.101 122.765 122.820 -0.259 0.000 1.917 16 A HA -0.272 4.053 4.320 0.009 0.000 0.219 16 A C 1.956 179.070 177.584 -0.783 0.000 1.182 16 A CA 2.279 53.982 52.037 -0.557 0.000 0.633 16 A CB -1.007 17.474 19.000 -0.865 0.000 0.819 16 A HN 0.640 nan 8.150 nan 0.000 0.448 17 E N -0.159 119.658 120.200 -0.639 0.000 2.012 17 E HA -0.156 4.200 4.350 0.009 0.000 0.197 17 E C 2.202 178.786 176.600 -0.028 0.000 1.007 17 E CA 1.343 57.586 56.400 -0.262 0.000 0.816 17 E CB -0.384 29.277 29.700 -0.065 0.000 0.762 17 E HN 0.492 nan 8.360 nan 0.000 0.451 18 A N 1.006 123.808 122.820 -0.030 0.000 1.917 18 A HA -0.201 4.124 4.320 0.009 0.000 0.219 18 A C 2.302 179.909 177.584 0.038 0.000 1.182 18 A CA 1.714 53.764 52.037 0.021 0.000 0.633 18 A CB -0.822 18.180 19.000 0.004 0.000 0.819 18 A HN 0.374 nan 8.150 nan 0.000 0.448 19 L N -2.509 118.720 121.223 0.010 0.000 2.056 19 L HA -0.109 4.236 4.340 0.009 0.000 0.207 19 L C 2.437 179.343 176.870 0.059 0.000 1.078 19 L CA 1.451 56.303 54.840 0.019 0.000 0.749 19 L CB -0.532 41.525 42.059 -0.003 0.000 0.901 19 L HN 0.501 nan 8.230 nan 0.000 0.433 20 F N 1.365 121.296 119.950 -0.030 0.000 2.046 20 F HA -0.304 4.228 4.527 0.008 0.000 0.297 20 F C 2.247 178.101 175.800 0.090 0.000 1.123 20 F CA 2.246 60.288 58.000 0.070 0.000 1.199 20 F CB -0.397 38.707 39.000 0.173 0.000 0.972 20 F HN 0.101 nan 8.300 nan 0.000 0.474 21 N N -0.078 118.846 118.700 0.375 0.000 2.192 21 N HA -0.208 4.537 4.740 0.009 0.000 0.188 21 N C 1.706 177.276 175.510 0.101 0.000 1.013 21 N CA 0.899 54.106 53.050 0.262 0.000 0.863 21 N CB -0.354 38.269 38.487 0.227 0.000 0.990 21 N HN 0.399 nan 8.380 nan 0.000 0.430 22 A N 0.061 122.914 122.820 0.056 0.000 2.167 22 A HA 0.052 4.378 4.320 0.009 0.000 0.214 22 A C 1.871 179.442 177.584 -0.022 0.000 1.151 22 A CA 0.799 52.847 52.037 0.019 0.000 0.735 22 A CB -0.066 18.942 19.000 0.014 0.000 0.802 22 A HN 0.223 nan 8.150 nan 0.000 0.467 23 M N -1.296 118.259 119.600 -0.076 0.000 2.538 23 M HA 0.259 4.745 4.480 0.009 0.000 0.259 23 M C 0.959 177.155 176.300 -0.173 0.000 1.217 23 M CA 0.280 55.502 55.300 -0.130 0.000 1.131 23 M CB 0.254 32.751 32.600 -0.171 0.000 1.382 23 M HN 0.276 nan 8.290 nan 0.000 0.520 24 A N 1.332 124.006 122.820 -0.243 0.000 2.363 24 A HA 0.232 4.557 4.320 0.009 0.000 0.270 24 A C 1.028 178.624 177.584 0.019 0.000 1.121 24 A CA -0.200 51.732 52.037 -0.175 0.000 0.800 24 A CB 0.671 19.532 19.000 -0.231 0.000 1.052 24 A HN 0.139 nan 8.150 nan 0.000 0.493 25 K N 1.149 121.585 120.400 0.061 0.000 2.108 25 K HA -0.050 4.275 4.320 0.009 0.000 0.204 25 K C 1.878 178.556 176.600 0.130 0.000 1.036 25 K CA 1.923 58.259 56.287 0.082 0.000 0.965 25 K CB -0.241 32.295 32.500 0.060 0.000 0.804 25 K HN 0.779 nan 8.250 nan 0.000 0.454 26 S N -0.875 114.938 115.700 0.189 0.000 2.427 26 S HA 0.045 4.520 4.470 0.009 0.000 0.224 26 S C 0.779 175.522 174.600 0.239 0.000 1.047 26 S CA -0.458 57.848 58.200 0.177 0.000 0.953 26 S CB -0.488 62.797 63.200 0.142 0.000 0.824 26 S HN 0.215 nan 8.310 nan 0.000 0.502 27 W N 2.817 124.208 121.300 0.153 0.000 2.150 27 W HA 0.550 5.213 4.660 0.004 0.000 0.341 27 W C 0.794 177.514 176.519 0.334 0.000 1.276 27 W CA -0.467 57.030 57.345 0.253 0.000 1.238 27 W CB 0.500 30.210 29.460 0.417 0.000 1.128 27 W HN 0.104 nan 8.180 nan 0.000 0.581 28 K N 1.178 121.897 120.400 0.533 0.000 2.331 28 K HA 0.918 5.244 4.320 0.009 0.000 0.238 28 K C -0.936 175.874 176.600 0.349 0.000 1.058 28 K CA -1.177 55.356 56.287 0.411 0.000 0.871 28 K CB 1.941 34.573 32.500 0.219 0.000 1.292 28 K HN 0.421 nan 8.250 nan 0.000 0.470 29 A N 0.741 123.720 122.820 0.264 0.000 2.572 29 A HA 0.601 4.926 4.320 0.009 0.000 0.295 29 A C -1.501 176.206 177.584 0.205 0.000 1.072 29 A CA -0.630 51.505 52.037 0.163 0.000 0.691 29 A CB 1.560 20.650 19.000 0.150 0.000 1.291 29 A HN 0.667 nan 8.150 nan 0.000 0.404 30 E N -0.387 119.934 120.200 0.202 0.000 2.456 30 E HA 0.725 5.080 4.350 0.009 0.000 0.276 30 E C -1.040 175.616 176.600 0.093 0.000 0.981 30 E CA -0.738 55.762 56.400 0.167 0.000 0.814 30 E CB 2.375 32.237 29.700 0.271 0.000 1.382 30 E HN 0.848 nan 8.360 nan 0.000 0.459 31 S N -0.558 115.164 115.700 0.036 0.000 2.618 31 S HA 0.945 5.421 4.470 0.009 0.000 0.277 31 S C -1.067 173.501 174.600 -0.054 0.000 1.138 31 S CA -0.695 57.503 58.200 -0.003 0.000 0.844 31 S CB 2.138 65.356 63.200 0.030 0.000 1.127 31 S HN 0.726 nan 8.310 nan 0.000 0.474 32 A N 0.024 122.798 122.820 -0.077 0.000 2.601 32 A HA 0.956 5.281 4.320 0.009 0.000 0.291 32 A C -0.312 177.237 177.584 -0.058 0.000 1.075 32 A CA -0.416 51.579 52.037 -0.070 0.000 0.671 32 A CB 0.983 19.921 19.000 -0.104 0.000 1.277 32 A HN 1.810 nan 8.150 nan 0.000 0.417 33 G N -1.084 107.693 108.800 -0.038 0.000 2.605 33 G HA2 0.538 4.503 3.960 0.009 0.000 0.296 33 G HA3 0.538 4.503 3.960 0.009 0.000 0.296 33 G C 0.295 175.188 174.900 -0.011 0.000 1.304 33 G CA 0.076 45.164 45.100 -0.019 0.000 0.941 33 G HN 1.006 nan 8.290 nan 0.000 0.475 34 V N -0.363 119.552 119.914 0.002 0.000 2.548 34 V HA 0.064 4.190 4.120 0.009 0.000 0.249 34 V C 1.110 177.213 176.094 0.014 0.000 1.055 34 V CA 1.672 63.974 62.300 0.003 0.000 1.065 34 V CB -0.245 31.581 31.823 0.005 0.000 0.681 34 V HN 0.684 nan 8.190 nan 0.000 0.462 35 E N 0.309 120.528 120.200 0.031 0.000 2.343 35 E HA 0.396 4.752 4.350 0.009 0.000 0.270 35 E C -0.648 175.977 176.600 0.042 0.000 0.895 35 E CA -0.925 55.496 56.400 0.036 0.000 0.767 35 E CB 1.954 31.680 29.700 0.044 0.000 1.248 35 E HN 0.407 nan 8.360 nan 0.000 0.440 36 K N 0.895 121.314 120.400 0.032 0.000 2.469 36 K HA 0.430 4.755 4.320 0.009 0.000 0.274 36 K C -1.027 175.597 176.600 0.040 0.000 0.983 36 K CA -0.073 56.230 56.287 0.028 0.000 0.974 36 K CB 1.022 33.535 32.500 0.022 0.000 0.913 36 K HN 0.372 nan 8.250 nan 0.000 0.493 37 A N 2.423 125.258 122.820 0.026 0.000 2.517 37 A HA 0.263 4.588 4.320 0.009 0.000 0.297 37 A C 0.063 177.654 177.584 0.011 0.000 1.050 37 A CA -0.906 51.146 52.037 0.025 0.000 0.694 37 A CB 1.217 20.218 19.000 0.001 0.000 1.277 37 A HN 0.798 nan 8.150 nan 0.000 0.400 38 E N 0.918 121.127 120.200 0.017 0.000 2.051 38 E HA -0.060 4.295 4.350 0.009 0.000 0.189 38 E C 0.312 176.915 176.600 0.005 0.000 0.979 38 E CA 1.068 57.475 56.400 0.011 0.000 0.803 38 E CB -0.134 29.575 29.700 0.015 0.000 0.761 38 E HN 0.701 nan 8.360 nan 0.000 0.451 39 R N 0.078 120.580 120.500 0.004 0.000 2.740 39 R HA 0.541 4.886 4.340 0.009 0.000 0.282 39 R C -0.598 175.695 176.300 -0.012 0.000 0.969 39 R CA -0.924 55.175 56.100 -0.001 0.000 0.918 39 R CB 0.826 31.129 30.300 0.006 0.000 1.175 39 R HN -0.240 nan 8.270 nan 0.000 0.464 40 V N 2.368 122.275 119.914 -0.012 0.000 2.649 40 V HA 0.079 4.204 4.120 0.009 0.000 0.292 40 V C 0.438 176.531 176.094 -0.001 0.000 1.055 40 V CA -0.310 61.979 62.300 -0.018 0.000 1.023 40 V CB 1.188 33.004 31.823 -0.012 0.000 0.992 40 V HN 0.807 nan 8.190 nan 0.000 0.480 41 D N 3.331 123.738 120.400 0.013 0.000 2.571 41 D HA -0.054 4.591 4.640 0.009 0.000 0.231 41 D C 0.884 177.191 176.300 0.012 0.000 1.133 41 D CA 0.016 54.042 54.000 0.044 0.000 0.862 41 D CB 0.991 41.876 40.800 0.142 0.000 1.179 41 D HN 0.556 nan 8.370 nan 0.000 0.474 42 E N 2.037 122.225 120.200 -0.020 0.000 2.158 42 E HA -0.085 4.270 4.350 0.009 0.000 0.191 42 E C 1.893 178.445 176.600 -0.080 0.000 0.982 42 E CA 0.787 57.162 56.400 -0.042 0.000 0.823 42 E CB -0.209 29.463 29.700 -0.046 0.000 0.766 42 E HN 0.527 nan 8.360 nan 0.000 0.468 43 T N 1.361 115.816 114.554 -0.165 0.000 2.746 43 T HA -0.084 4.272 4.350 0.009 0.000 0.267 43 T C 2.200 176.838 174.700 -0.103 0.000 1.039 43 T CA 1.154 63.087 62.100 -0.278 0.000 1.142 43 T CB -0.196 68.164 68.868 -0.846 0.000 0.866 43 T HN -0.033 nan 8.240 nan 0.000 0.444 44 V N 2.796 122.720 119.914 0.017 0.000 2.270 44 V HA -0.205 3.921 4.120 0.009 0.000 0.245 44 V C 2.534 178.649 176.094 0.035 0.000 1.043 44 V CA 1.950 64.306 62.300 0.093 0.000 1.014 44 V CB -0.666 31.230 31.823 0.123 0.000 0.645 44 V HN 0.635 nan 8.190 nan 0.000 0.447 45 K N 0.965 121.374 120.400 0.015 0.000 2.209 45 K HA -0.219 4.107 4.320 0.009 0.000 0.204 45 K C 2.234 178.833 176.600 -0.001 0.000 1.048 45 K CA 1.677 57.967 56.287 0.006 0.000 0.940 45 K CB -0.308 32.193 32.500 0.001 0.000 0.729 45 K HN 0.381 nan 8.250 nan 0.000 0.451 46 R N 0.900 121.392 120.500 -0.013 0.000 2.057 46 R HA -0.067 4.278 4.340 0.009 0.000 0.229 46 R C 2.063 178.358 176.300 -0.008 0.000 1.136 46 R CA 0.894 56.983 56.100 -0.018 0.000 0.952 46 R CB -0.244 30.032 30.300 -0.040 0.000 0.848 46 R HN 0.143 nan 8.270 nan 0.000 0.430 47 L N 1.315 122.537 121.223 -0.001 0.000 2.079 47 L HA -0.147 4.198 4.340 0.009 0.000 0.210 47 L C 2.302 179.182 176.870 0.018 0.000 1.081 47 L CA 1.513 56.363 54.840 0.016 0.000 0.752 47 L CB -0.563 41.523 42.059 0.047 0.000 0.896 47 L HN 0.272 nan 8.230 nan 0.000 0.433 48 L N -1.754 119.479 121.223 0.018 0.000 2.131 48 L HA -0.062 4.284 4.340 0.009 0.000 0.206 48 L C 2.522 179.397 176.870 0.009 0.000 1.087 48 L CA 0.884 55.733 54.840 0.014 0.000 0.767 48 L CB -0.663 41.405 42.059 0.014 0.000 0.917 48 L HN 0.214 nan 8.230 nan 0.000 0.441 49 A N -0.310 122.514 122.820 0.007 0.000 2.067 49 A HA -0.226 4.100 4.320 0.009 0.000 0.219 49 A C 2.193 179.779 177.584 0.003 0.000 1.158 49 A CA 1.486 53.526 52.037 0.004 0.000 0.661 49 A CB -0.404 18.596 19.000 0.001 0.000 0.801 49 A HN 0.463 nan 8.150 nan 0.000 0.452 50 E N -0.604 119.597 120.200 0.003 0.000 2.347 50 E HA -0.073 4.282 4.350 0.009 0.000 0.196 50 E C 1.838 178.440 176.600 0.003 0.000 1.008 50 E CA 0.468 56.870 56.400 0.002 0.000 0.852 50 E CB -0.015 29.686 29.700 0.002 0.000 0.783 50 E HN 0.555 nan 8.360 nan 0.000 0.505 51 R N -0.882 119.621 120.500 0.005 0.000 2.468 51 R HA 0.113 4.458 4.340 0.009 0.000 0.280 51 R C 0.377 176.680 176.300 0.006 0.000 0.963 51 R CA 0.651 56.754 56.100 0.005 0.000 1.083 51 R CB 0.445 30.748 30.300 0.006 0.000 1.200 51 R HN 0.217 nan 8.270 nan 0.000 0.541 52 G N 1.582 110.385 108.800 0.006 0.000 2.225 52 G HA2 -0.245 3.720 3.960 0.009 0.000 0.264 52 G HA3 -0.245 3.720 3.960 0.009 0.000 0.264 52 G C -0.394 174.512 174.900 0.010 0.000 1.060 52 G CA 0.237 45.341 45.100 0.007 0.000 0.833 52 G HN 0.235 nan 8.290 nan 0.000 0.498 53 L N -0.855 120.374 121.223 0.010 0.000 2.386 53 L HA 0.613 4.958 4.340 0.009 0.000 0.271 53 L C -0.242 176.635 176.870 0.013 0.000 0.993 53 L CA -1.266 53.582 54.840 0.014 0.000 0.819 53 L CB 2.101 44.168 42.059 0.013 0.000 1.294 53 L HN 0.017 nan 8.230 nan 0.000 0.414 54 K N 2.260 122.670 120.400 0.016 0.000 2.234 54 K HA 0.652 4.978 4.320 0.009 0.000 0.277 54 K C -0.034 176.575 176.600 0.015 0.000 1.038 54 K CA -0.226 56.069 56.287 0.014 0.000 0.888 54 K CB 1.729 34.238 32.500 0.015 0.000 1.091 54 K HN 0.597 nan 8.250 nan 0.000 0.467 55 A N 2.669 125.496 122.820 0.011 0.000 2.310 55 A HA 0.175 4.501 4.320 0.009 0.000 0.260 55 A C -0.039 177.552 177.584 0.010 0.000 1.112 55 A CA -0.341 51.702 52.037 0.009 0.000 0.804 55 A CB 0.143 19.147 19.000 0.006 0.000 1.081 55 A HN 0.760 nan 8.150 nan 0.000 0.499 56 K N -0.543 119.862 120.400 0.008 0.000 2.414 56 K HA 0.059 4.385 4.320 0.009 0.000 0.272 56 K C 0.543 177.148 176.600 0.008 0.000 0.993 56 K CA 0.358 56.652 56.287 0.011 0.000 0.964 56 K CB 0.380 32.886 32.500 0.009 0.000 0.925 56 K HN 0.644 nan 8.250 nan 0.000 0.487 57 E N 2.532 122.738 120.200 0.011 0.000 2.058 57 E HA -0.185 4.170 4.350 0.009 0.000 0.194 57 E C -0.371 176.232 176.600 0.004 0.000 0.997 57 E CA 1.590 57.994 56.400 0.008 0.000 0.801 57 E CB -0.112 29.594 29.700 0.011 0.000 0.746 57 E HN 0.593 nan 8.360 nan 0.000 0.450 58 K N -0.969 119.433 120.400 0.004 0.000 2.542 58 K HA 0.454 4.779 4.320 0.009 0.000 0.259 58 K C -3.167 173.431 176.600 -0.003 0.000 0.932 58 K CA -2.260 54.026 56.287 -0.000 0.000 0.820 58 K CB 1.952 34.454 32.500 0.003 0.000 1.345 58 K HN -0.301 nan 8.250 nan 0.000 0.432 59 P HA -0.032 nan 4.420 nan 0.000 0.264 59 P C -1.159 176.136 177.300 -0.009 0.000 1.193 59 P CA -0.025 63.062 63.100 -0.021 0.000 0.763 59 P CB 0.367 32.046 31.700 -0.036 0.000 0.810 60 R N 1.268 121.764 120.500 -0.007 0.000 2.393 60 R HA 0.530 4.875 4.340 0.009 0.000 0.315 60 R C -0.736 175.561 176.300 -0.006 0.000 0.952 60 R CA -0.621 55.479 56.100 0.001 0.000 0.842 60 R CB 0.292 30.599 30.300 0.012 0.000 1.163 60 R HN 0.202 nan 8.270 nan 0.000 0.450 61 T N 2.232 116.785 114.554 -0.001 0.000 2.932 61 T HA -0.062 4.294 4.350 0.009 0.000 0.312 61 T C 1.316 176.010 174.700 -0.009 0.000 1.071 61 T CA -0.415 61.682 62.100 -0.004 0.000 1.128 61 T CB 1.557 70.427 68.868 0.003 0.000 0.984 61 T HN 0.549 nan 8.240 nan 0.000 0.549 62 V N 1.315 121.217 119.914 -0.020 0.000 3.241 62 V HA -0.102 4.023 4.120 0.009 0.000 0.269 62 V C 1.854 177.942 176.094 -0.010 0.000 1.151 62 V CA 1.824 64.105 62.300 -0.032 0.000 1.158 62 V CB -0.478 31.313 31.823 -0.054 0.000 0.764 62 V HN 0.880 nan 8.190 nan 0.000 0.508 63 D N 0.299 120.698 120.400 -0.002 0.000 2.162 63 D HA -0.118 4.528 4.640 0.009 0.000 0.203 63 D C 1.880 178.188 176.300 0.013 0.000 0.967 63 D CA 1.046 55.049 54.000 0.005 0.000 0.840 63 D CB -0.059 40.744 40.800 0.004 0.000 0.972 63 D HN 0.628 nan 8.370 nan 0.000 0.482 64 E N -0.543 119.666 120.200 0.015 0.000 2.463 64 E HA 0.096 4.451 4.350 0.009 0.000 0.191 64 E C -0.536 176.086 176.600 0.037 0.000 1.083 64 E CA -0.032 56.381 56.400 0.022 0.000 0.872 64 E CB 0.874 30.585 29.700 0.019 0.000 0.966 64 E HN 0.065 nan 8.360 nan 0.000 0.491 65 V N 1.274 121.215 119.914 0.045 0.000 2.623 65 V HA 0.144 4.269 4.120 0.009 0.000 0.304 65 V C -0.685 175.470 176.094 0.102 0.000 1.054 65 V CA -1.100 61.254 62.300 0.089 0.000 0.882 65 V CB 1.872 33.759 31.823 0.106 0.000 1.002 65 V HN 0.089 nan 8.190 nan 0.000 0.424 66 N N 3.997 122.765 118.700 0.115 0.000 2.482 66 N HA 0.352 5.097 4.740 0.009 0.000 0.242 66 N C 1.231 176.846 175.510 0.174 0.000 1.100 66 N CA -0.341 52.765 53.050 0.093 0.000 0.946 66 N CB 0.869 39.379 38.487 0.038 0.000 1.227 66 N HN 0.646 nan 8.380 nan 0.000 0.508 67 L N 1.015 122.343 121.223 0.175 0.000 2.064 67 L HA -0.295 4.050 4.340 0.009 0.000 0.216 67 L C 1.274 178.300 176.870 0.260 0.000 1.077 67 L CA 1.261 56.248 54.840 0.245 0.000 0.766 67 L CB -0.218 41.892 42.059 0.086 0.000 0.890 67 L HN 0.570 nan 8.230 nan 0.000 0.435 68 D N -0.102 120.361 120.400 0.105 0.000 2.315 68 D HA -0.185 4.461 4.640 0.009 0.000 0.211 68 D C 1.598 177.883 176.300 -0.024 0.000 0.977 68 D CA 1.078 55.103 54.000 0.041 0.000 0.894 68 D CB -0.281 40.523 40.800 0.006 0.000 0.910 68 D HN 0.418 nan 8.370 nan 0.000 0.490 69 D N -0.173 120.162 120.400 -0.107 0.000 2.178 69 D HA -0.088 4.558 4.640 0.009 0.000 0.201 69 D C 0.710 176.705 176.300 -0.508 0.000 0.980 69 D CA 0.528 54.304 54.000 -0.373 0.000 0.842 69 D CB -0.086 40.344 40.800 -0.617 0.000 0.948 69 D HN 0.219 nan 8.370 nan 0.000 0.472 70 F N 0.647 120.562 119.950 -0.058 0.000 2.368 70 F HA 0.219 4.750 4.527 0.007 0.000 0.315 70 F C 1.666 177.435 175.800 -0.051 0.000 1.145 70 F CA -0.388 57.575 58.000 -0.062 0.000 1.095 70 F CB 0.698 39.656 39.000 -0.071 0.000 1.286 70 F HN -0.247 nan 8.300 nan 0.000 0.530 71 D N 0.617 121.112 120.400 0.158 0.000 2.469 71 D HA 0.141 4.787 4.640 0.009 0.000 0.213 71 D C -0.597 175.827 176.300 0.206 0.000 1.135 71 D CA 0.564 54.636 54.000 0.119 0.000 0.834 71 D CB 1.550 42.347 40.800 -0.005 0.000 1.009 71 D HN 0.132 nan 8.370 nan 0.000 0.507 72 L N 2.070 123.402 121.223 0.181 0.000 2.973 72 L HA 0.248 4.593 4.340 0.009 0.000 0.254 72 L C -2.099 174.691 176.870 -0.133 0.000 0.947 72 L CA -0.306 54.560 54.840 0.044 0.000 1.064 72 L CB 1.941 44.038 42.059 0.063 0.000 1.534 72 L HN -0.162 nan 8.230 nan 0.000 0.504 73 I N 6.388 126.845 120.570 -0.187 0.000 2.306 73 I HA 0.248 4.423 4.170 0.009 0.000 0.288 73 I C -0.898 174.977 176.117 -0.404 0.000 1.036 73 I CA -0.219 60.880 61.300 -0.334 0.000 1.221 73 I CB 1.764 39.600 38.000 -0.273 0.000 1.385 73 I HN 0.462 nan 8.210 nan 0.000 0.472 74 V N 8.184 127.724 119.914 -0.623 0.000 2.461 74 V HA 0.425 4.550 4.120 0.009 0.000 0.275 74 V C -0.004 175.734 176.094 -0.593 0.000 1.047 74 V CA 0.205 62.067 62.300 -0.729 0.000 0.955 74 V CB 1.379 32.505 31.823 -1.163 0.000 0.988 74 V HN 0.857 nan 8.190 nan 0.000 0.471 75 T N 6.589 120.865 114.554 -0.464 0.000 2.756 75 T HA 0.375 4.731 4.350 0.009 0.000 0.290 75 T C -0.221 174.330 174.700 -0.248 0.000 0.985 75 T CA -0.205 61.719 62.100 -0.293 0.000 0.955 75 T CB 1.168 69.918 68.868 -0.196 0.000 0.930 75 T HN 0.593 nan 8.240 nan 0.000 0.451 76 V N 4.869 124.699 119.914 -0.140 0.000 2.338 76 V HA 0.127 4.253 4.120 0.009 0.000 0.255 76 V C 0.703 176.798 176.094 0.002 0.000 1.082 76 V CA -0.686 61.608 62.300 -0.009 0.000 0.951 76 V CB -0.976 30.889 31.823 0.071 0.000 1.102 76 V HN 1.040 nan 8.190 nan 0.000 0.489 77 c N 4.185 122.772 118.600 -0.021 0.000 2.500 77 c HA 0.456 5.031 4.570 0.009 0.000 0.367 77 c C 0.982 175.135 174.090 0.106 0.000 1.283 77 c CA -1.000 55.342 56.329 0.021 0.000 2.456 77 c CB 0.310 42.815 42.510 -0.008 0.000 2.457 77 c HN 0.730 nan 8.230 nan 0.000 0.632 78 E N 0.513 120.783 120.200 0.117 0.000 3.218 78 E HA 0.059 4.414 4.350 0.009 0.000 0.265 78 E C 1.072 177.762 176.600 0.151 0.000 1.393 78 E CA -0.378 56.085 56.400 0.105 0.000 1.160 78 E CB 0.109 29.843 29.700 0.056 0.000 1.272 78 E HN 0.782 nan 8.360 nan 0.000 0.720 79 E N 0.204 120.450 120.200 0.076 0.000 2.153 79 E HA -0.144 4.211 4.350 0.009 0.000 0.194 79 E C 0.082 176.681 176.600 -0.002 0.000 0.988 79 E CA 1.190 57.609 56.400 0.032 0.000 0.811 79 E CB 0.214 29.917 29.700 0.004 0.000 0.746 79 E HN 0.358 nan 8.360 nan 0.000 0.466 80 S N -0.673 115.044 115.700 0.029 0.000 2.584 80 S HA 0.167 4.643 4.470 0.009 0.000 0.189 80 S C -0.638 173.986 174.600 0.039 0.000 0.869 80 S CA -0.288 57.922 58.200 0.016 0.000 1.097 80 S CB 0.250 63.444 63.200 -0.010 0.000 1.677 80 S HN 0.118 nan 8.310 nan 0.000 0.460 81 S N -0.546 115.196 115.700 0.070 0.000 2.849 81 S HA 0.254 4.729 4.470 0.009 0.000 0.141 81 S C -0.400 174.235 174.600 0.058 0.000 1.109 81 S CA -0.554 57.677 58.200 0.051 0.000 1.106 81 S CB -0.513 62.704 63.200 0.029 0.000 1.637 81 S HN 0.559 nan 8.310 nan 0.000 0.457 82 c N 2.761 121.406 118.600 0.074 0.000 2.555 82 c HA 0.543 5.118 4.570 0.009 0.000 0.385 82 c C 1.118 175.216 174.090 0.014 0.000 1.296 82 c CA 0.057 56.413 56.329 0.045 0.000 1.757 82 c CB -0.673 41.871 42.510 0.058 0.000 2.445 82 c HN 0.793 nan 8.230 nan 0.000 0.571 83 V N 7.828 127.740 119.914 -0.003 0.000 2.637 83 V HA 0.382 4.508 4.120 0.009 0.000 0.296 83 V C 0.163 176.241 176.094 -0.026 0.000 1.046 83 V CA 0.271 62.564 62.300 -0.012 0.000 1.066 83 V CB 1.512 33.326 31.823 -0.015 0.000 0.968 83 V HN 0.726 nan 8.190 nan 0.000 0.483 84 V N 7.572 127.474 119.914 -0.021 0.000 2.532 84 V HA 0.573 4.698 4.120 0.009 0.000 0.295 84 V C -0.303 175.772 176.094 -0.032 0.000 1.041 84 V CA -0.530 61.753 62.300 -0.027 0.000 0.926 84 V CB 1.718 33.531 31.823 -0.016 0.000 0.992 84 V HN 0.853 nan 8.190 nan 0.000 0.457 85 L N 7.133 128.332 121.223 -0.041 0.000 2.322 85 L HA 0.592 4.938 4.340 0.009 0.000 0.269 85 L C -1.957 174.896 176.870 -0.028 0.000 1.012 85 L CA -1.547 53.269 54.840 -0.040 0.000 0.815 85 L CB 1.506 43.528 42.059 -0.061 0.000 1.295 85 L HN 0.513 nan 8.230 nan 0.000 0.438 86 P HA 0.069 nan 4.420 nan 0.000 0.235 86 P C -0.579 176.716 177.300 -0.009 0.000 1.765 86 P CA 0.149 63.242 63.100 -0.012 0.000 1.034 86 P CB 0.006 31.702 31.700 -0.008 0.000 1.984 87 T N 0.307 114.854 114.554 -0.011 0.000 3.295 87 T HA 0.113 4.468 4.350 0.009 0.000 0.331 87 T C 0.230 174.926 174.700 -0.007 0.000 1.142 87 T CA -0.477 61.619 62.100 -0.006 0.000 1.078 87 T CB 0.977 69.842 68.868 -0.004 0.000 1.150 87 T HN 0.008 nan 8.240 nan 0.000 0.465 88 D N 2.580 122.978 120.400 -0.002 0.000 2.352 88 D HA 0.044 4.689 4.640 0.009 0.000 0.232 88 D C 0.864 177.164 176.300 0.000 0.000 1.055 88 D CA 0.337 54.336 54.000 -0.002 0.000 0.891 88 D CB 0.486 41.286 40.800 0.000 0.000 0.897 88 D HN 0.260 nan 8.370 nan 0.000 0.529 89 K N 1.509 121.910 120.400 0.001 0.000 2.132 89 K HA 0.183 4.508 4.320 0.009 0.000 0.240 89 K C -2.128 174.471 176.600 -0.002 0.000 1.036 89 K CA -1.181 55.110 56.287 0.006 0.000 0.888 89 K CB -0.050 32.459 32.500 0.014 0.000 1.071 89 K HN 0.008 nan 8.250 nan 0.000 0.502 90 P HA 0.131 nan 4.420 nan 0.000 0.281 90 P C -0.835 176.440 177.300 -0.041 0.000 1.252 90 P CA -0.315 62.781 63.100 -0.005 0.000 0.778 90 P CB 0.936 32.648 31.700 0.020 0.000 0.895 91 V N 2.262 122.140 119.914 -0.060 0.000 2.777 91 V HA 0.564 4.689 4.120 0.009 0.000 0.306 91 V C -0.724 175.304 176.094 -0.109 0.000 1.112 91 V CA -0.228 62.005 62.300 -0.112 0.000 0.917 91 V CB 2.178 33.931 31.823 -0.115 0.000 1.018 91 V HN 0.579 nan 8.190 nan 0.000 0.426 92 T N 5.513 119.966 114.554 -0.169 0.000 2.922 92 T HA 0.719 5.074 4.350 0.009 0.000 0.281 92 T C -0.533 174.051 174.700 -0.194 0.000 1.005 92 T CA -0.836 61.186 62.100 -0.130 0.000 0.982 92 T CB 1.278 70.095 68.868 -0.086 0.000 1.158 92 T HN 0.841 nan 8.240 nan 0.000 0.566 93 R N -0.095 120.343 120.500 -0.104 0.000 2.514 93 R HA 0.345 4.691 4.340 0.009 0.000 0.296 93 R C -1.711 174.578 176.300 -0.019 0.000 1.012 93 R CA -0.665 55.340 56.100 -0.158 0.000 0.897 93 R CB 1.516 31.716 30.300 -0.166 0.000 1.184 93 R HN 0.474 nan 8.270 nan 0.000 0.440 94 W N 3.487 124.619 121.300 -0.280 0.000 2.411 94 W HA 0.294 4.958 4.660 0.007 0.000 0.317 94 W C -0.025 176.332 176.519 -0.269 0.000 1.030 94 W CA -0.862 56.350 57.345 -0.221 0.000 1.239 94 W CB 0.807 30.230 29.460 -0.061 0.000 1.304 94 W HN 0.418 nan 8.180 nan 0.000 0.437 95 H N 5.137 124.331 119.070 0.206 0.000 3.004 95 H HA 0.349 4.911 4.556 0.008 0.000 0.267 95 H C -0.115 175.266 175.328 0.089 0.000 1.165 95 H CA 0.173 56.289 56.048 0.114 0.000 1.450 95 H CB 0.627 30.430 29.762 0.067 0.000 1.488 95 H HN 0.223 nan 8.280 nan 0.000 0.478 96 I N 2.183 122.853 120.570 0.166 0.000 2.498 96 I HA 0.075 4.251 4.170 0.009 0.000 0.290 96 I C 0.658 176.815 176.117 0.067 0.000 1.032 96 I CA -0.802 60.561 61.300 0.106 0.000 1.073 96 I CB 2.504 40.574 38.000 0.117 0.000 1.251 96 I HN 0.466 nan 8.210 nan 0.000 0.426 97 E N 5.374 125.594 120.200 0.033 0.000 2.529 97 E HA -0.132 4.224 4.350 0.009 0.000 0.259 97 E C -0.192 176.394 176.600 -0.022 0.000 0.966 97 E CA -0.067 56.336 56.400 0.005 0.000 0.937 97 E CB 0.543 30.237 29.700 -0.011 0.000 0.923 97 E HN 0.433 nan 8.360 nan 0.000 0.468 98 N N 6.231 124.917 118.700 -0.022 0.000 2.399 98 N HA 0.057 4.802 4.740 0.009 0.000 0.259 98 N C -1.727 173.723 175.510 -0.099 0.000 1.160 98 N CA -1.964 51.062 53.050 -0.040 0.000 0.946 98 N CB 1.143 39.617 38.487 -0.022 0.000 1.156 98 N HN 0.400 nan 8.380 nan 0.000 0.489 99 P HA -0.028 nan 4.420 nan 0.000 0.225 99 P C -0.132 177.005 177.300 -0.272 0.000 1.156 99 P CA 0.206 63.036 63.100 -0.449 0.000 0.787 99 P CB 0.035 31.088 31.700 -1.078 0.000 0.802 100 A N 0.435 123.200 122.820 -0.091 0.000 2.583 100 A HA 0.286 4.612 4.320 0.009 0.000 0.249 100 A C 1.650 179.319 177.584 0.141 0.000 1.035 100 A CA 1.019 53.135 52.037 0.132 0.000 0.777 100 A CB -1.372 17.706 19.000 0.130 0.000 0.942 100 A HN 0.453 nan 8.150 nan 0.000 0.516 101 G N 2.504 111.433 108.800 0.215 0.000 2.900 101 G HA2 -0.345 3.620 3.960 0.009 0.000 0.223 101 G HA3 -0.345 3.620 3.960 0.009 0.000 0.223 101 G C 1.297 176.285 174.900 0.148 0.000 1.293 101 G CA 0.631 45.815 45.100 0.140 0.000 0.792 101 G HN 0.753 nan 8.290 nan 0.000 0.527 102 K N 0.966 121.456 120.400 0.150 0.000 2.173 102 K HA -0.140 4.186 4.320 0.009 0.000 0.207 102 K C 1.419 178.130 176.600 0.184 0.000 1.046 102 K CA 1.434 57.800 56.287 0.132 0.000 0.929 102 K CB -0.457 32.098 32.500 0.092 0.000 0.720 102 K HN 0.653 nan 8.250 nan 0.000 0.453 103 D N 0.127 120.729 120.400 0.335 0.000 3.750 103 D HA -0.333 4.313 4.640 0.009 0.000 0.149 103 D C 0.798 177.207 176.300 0.181 0.000 0.867 103 D CA 2.678 56.797 54.000 0.197 0.000 1.010 103 D CB -0.822 39.979 40.800 0.001 0.000 0.462 103 D HN 0.537 nan 8.370 nan 0.000 0.436 104 E N -2.008 118.224 120.200 0.054 0.000 3.556 104 E HA -0.306 4.050 4.350 0.009 0.000 0.346 104 E C 1.332 177.975 176.600 0.073 0.000 1.552 104 E CA 1.850 58.279 56.400 0.048 0.000 1.969 104 E CB -1.621 28.112 29.700 0.054 0.000 1.833 104 E HN 0.638 nan 8.360 nan 0.000 0.447 105 G N -1.252 107.592 108.800 0.073 0.000 2.838 105 G HA2 0.018 3.983 3.960 0.009 0.000 0.210 105 G HA3 0.018 3.983 3.960 0.009 0.000 0.210 105 G C 1.324 176.286 174.900 0.103 0.000 1.153 105 G CA 0.901 46.046 45.100 0.074 0.000 0.778 105 G HN 0.462 nan 8.290 nan 0.000 0.539 106 T N 0.637 115.262 114.554 0.118 0.000 2.737 106 T HA -0.217 4.138 4.350 0.009 0.000 0.269 106 T C 1.942 176.697 174.700 0.091 0.000 1.040 106 T CA 1.299 63.453 62.100 0.090 0.000 1.142 106 T CB -0.326 68.590 68.868 0.081 0.000 0.861 106 T HN 0.350 nan 8.240 nan 0.000 0.456 107 Y N 1.360 121.667 120.300 0.012 0.000 2.128 107 Y HA -0.114 4.442 4.550 0.010 0.000 0.284 107 Y C 2.679 178.584 175.900 0.008 0.000 1.154 107 Y CA 1.237 59.345 58.100 0.013 0.000 1.149 107 Y CB -0.241 38.226 38.460 0.012 0.000 0.976 107 Y HN 0.082 nan 8.280 nan 0.000 0.505 108 R N -0.492 120.109 120.500 0.169 0.000 2.096 108 R HA -0.180 4.166 4.340 0.009 0.000 0.235 108 R C 2.451 178.778 176.300 0.045 0.000 1.127 108 R CA 1.237 57.390 56.100 0.087 0.000 0.968 108 R CB -0.295 30.044 30.300 0.064 0.000 0.861 108 R HN 0.226 nan 8.270 nan 0.000 0.440 109 R N 0.942 121.464 120.500 0.037 0.000 2.081 109 R HA -0.112 4.233 4.340 0.009 0.000 0.235 109 R C 2.005 178.302 176.300 -0.006 0.000 1.131 109 R CA 1.426 57.532 56.100 0.011 0.000 0.960 109 R CB -0.286 30.020 30.300 0.009 0.000 0.856 109 R HN 0.099 nan 8.270 nan 0.000 0.436 110 V N 1.703 121.606 119.914 -0.017 0.000 2.343 110 V HA -0.252 3.873 4.120 0.009 0.000 0.247 110 V C 2.449 178.532 176.094 -0.019 0.000 1.051 110 V CA 1.540 63.817 62.300 -0.039 0.000 1.036 110 V CB -0.560 31.200 31.823 -0.105 0.000 0.654 110 V HN 0.297 nan 8.190 nan 0.000 0.451 111 L N 0.926 122.150 121.223 0.001 0.000 2.042 111 L HA -0.145 4.200 4.340 0.009 0.000 0.210 111 L C 2.449 179.316 176.870 -0.005 0.000 1.076 111 L CA 2.471 57.316 54.840 0.009 0.000 0.749 111 L CB -0.946 41.132 42.059 0.032 0.000 0.893 111 L HN 0.231 nan 8.230 nan 0.000 0.432 112 A N -0.909 121.906 122.820 -0.007 0.000 1.877 112 A HA -0.233 4.092 4.320 0.009 0.000 0.216 112 A C 2.196 179.756 177.584 -0.039 0.000 1.186 112 A CA 1.864 53.889 52.037 -0.020 0.000 0.620 112 A CB -0.685 18.305 19.000 -0.016 0.000 0.822 112 A HN 0.611 nan 8.150 nan 0.000 0.443 113 E N -0.359 119.814 120.200 -0.044 0.000 2.051 113 E HA -0.173 4.182 4.350 0.009 0.000 0.192 113 E C 1.941 178.478 176.600 -0.105 0.000 0.991 113 E CA 1.327 57.682 56.400 -0.075 0.000 0.799 113 E CB -0.331 29.332 29.700 -0.063 0.000 0.748 113 E HN 0.704 nan 8.360 nan 0.000 0.449 114 I N 1.029 121.567 120.570 -0.055 0.000 2.264 114 I HA -0.279 3.896 4.170 0.009 0.000 0.248 114 I C 2.599 178.690 176.117 -0.042 0.000 1.111 114 I CA 1.185 62.471 61.300 -0.023 0.000 1.382 114 I CB -0.274 37.747 38.000 0.036 0.000 1.060 114 I HN 0.167 nan 8.210 nan 0.000 0.418 115 E N 1.010 121.185 120.200 -0.042 0.000 2.072 115 E HA -0.264 4.091 4.350 0.009 0.000 0.191 115 E C 2.179 178.740 176.600 -0.064 0.000 0.985 115 E CA 1.013 57.391 56.400 -0.037 0.000 0.801 115 E CB 0.014 29.697 29.700 -0.029 0.000 0.750 115 E HN 0.411 nan 8.360 nan 0.000 0.452 116 E N 0.482 120.628 120.200 -0.090 0.000 2.110 116 E HA -0.218 4.138 4.350 0.009 0.000 0.193 116 E C 2.072 178.577 176.600 -0.159 0.000 0.988 116 E CA 0.895 57.231 56.400 -0.107 0.000 0.804 116 E CB 0.110 29.745 29.700 -0.108 0.000 0.745 116 E HN 0.202 nan 8.360 nan 0.000 0.458 117 R N -0.117 120.229 120.500 -0.256 0.000 2.075 117 R HA -0.021 4.324 4.340 0.009 0.000 0.226 117 R C 2.538 178.699 176.300 -0.231 0.000 1.114 117 R CA 1.009 56.837 56.100 -0.455 0.000 0.972 117 R CB -0.105 29.577 30.300 -1.030 0.000 0.869 117 R HN 0.064 nan 8.270 nan 0.000 0.437 118 V N 1.854 121.749 119.914 -0.032 0.000 2.295 118 V HA -0.273 3.852 4.120 0.009 0.000 0.246 118 V C 2.420 178.547 176.094 0.054 0.000 1.049 118 V CA 1.793 64.218 62.300 0.209 0.000 1.024 118 V CB -0.474 31.480 31.823 0.218 0.000 0.648 118 V HN 0.306 nan 8.190 nan 0.000 0.447 119 K N 0.521 120.906 120.400 -0.027 0.000 2.020 119 K HA -0.296 4.030 4.320 0.009 0.000 0.212 119 K C 2.314 178.880 176.600 -0.057 0.000 1.050 119 K CA 2.269 58.520 56.287 -0.060 0.000 0.929 119 K CB -0.257 32.208 32.500 -0.059 0.000 0.714 119 K HN 0.377 nan 8.250 nan 0.000 0.443 120 K N 0.424 120.790 120.400 -0.056 0.000 2.026 120 K HA -0.177 4.148 4.320 0.009 0.000 0.208 120 K C 2.230 178.820 176.600 -0.018 0.000 1.048 120 K CA 1.456 57.713 56.287 -0.049 0.000 0.929 120 K CB -0.229 32.226 32.500 -0.076 0.000 0.713 120 K HN 0.188 nan 8.250 nan 0.000 0.439 121 L N 1.280 122.525 121.223 0.037 0.000 2.127 121 L HA -0.109 4.236 4.340 0.009 0.000 0.211 121 L C 1.553 178.429 176.870 0.010 0.000 1.089 121 L CA 1.413 56.320 54.840 0.111 0.000 0.757 121 L CB -0.232 42.045 42.059 0.363 0.000 0.899 121 L HN -0.021 nan 8.230 nan 0.000 0.434 122 V N 0.633 120.508 119.914 -0.066 0.000 3.590 122 V HA -0.036 4.090 4.120 0.009 0.000 0.272 122 V C 2.347 178.354 176.094 -0.145 0.000 1.233 122 V CA 0.962 63.133 62.300 -0.216 0.000 1.182 122 V CB -1.489 30.123 31.823 -0.351 0.000 0.901 122 V HN 0.630 nan 8.190 nan 0.000 0.485 123 G N 0.260 109.009 108.800 -0.086 0.000 2.443 123 G HA2 -0.071 3.895 3.960 0.009 0.000 0.219 123 G HA3 -0.071 3.895 3.960 0.009 0.000 0.219 123 G C 0.591 175.461 174.900 -0.050 0.000 1.131 123 G CA 0.566 45.633 45.100 -0.055 0.000 0.775 123 G HN 0.563 nan 8.290 nan 0.000 0.547 124 E N 0.000 120.145 120.200 -0.092 0.000 2.725 124 E HA 0.000 4.355 4.350 0.009 0.000 0.291 124 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 124 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440