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 2ux7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADFEVHMLNK GKDGAMVFEP ASLKVAPGDT VTFIPTDKGH NVETIKGMIP DATA SEQUENCE DGAEAFKSKI NENYKVTFTA PGVYGVKCTP HPFMVGVVQV GDAPANLEAV DATA SEQUENCE KGAKNPKKAQ ERLDAALAAL GN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.415 177.584 -0.282 0.000 1.274 1 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 1 A CB 0.000 18.840 19.000 -0.267 0.000 0.831 2 D N 0.576 120.704 120.400 -0.452 0.000 2.362 2 D HA 0.765 5.405 4.640 0.000 0.000 0.247 2 D C -1.069 174.866 176.300 -0.608 0.000 1.050 2 D CA 0.369 54.163 54.000 -0.343 0.000 0.839 2 D CB 1.395 42.079 40.800 -0.194 0.000 1.283 2 D HN 0.289 nan 8.370 nan 0.000 0.477 3 F N 0.167 120.058 119.950 -0.099 0.000 2.611 3 F HA 0.403 4.931 4.527 0.000 0.000 0.324 3 F C 0.607 176.303 175.800 -0.173 0.000 1.061 3 F CA -0.888 57.039 58.000 -0.121 0.000 0.954 3 F CB 1.872 40.786 39.000 -0.142 0.000 1.301 3 F HN 0.002 nan 8.300 nan 0.000 0.482 4 E N 0.634 120.854 120.200 0.034 0.000 2.238 4 E HA 0.666 5.016 4.350 0.000 0.000 0.267 4 E C -1.587 174.918 176.600 -0.159 0.000 0.887 4 E CA -0.902 55.419 56.400 -0.132 0.000 0.769 4 E CB 3.014 32.647 29.700 -0.113 0.000 1.187 4 E HN 0.232 nan 8.360 nan 0.000 0.416 5 V N 3.284 123.012 119.914 -0.311 0.000 2.588 5 V HA 0.256 4.376 4.120 0.000 0.000 0.304 5 V C -0.564 175.468 176.094 -0.103 0.000 1.042 5 V CA -0.792 61.426 62.300 -0.136 0.000 0.877 5 V CB 1.550 33.272 31.823 -0.168 0.000 0.996 5 V HN 0.662 nan 8.190 nan 0.000 0.425 6 H N 4.569 123.729 119.070 0.150 0.000 2.479 6 H HA 0.562 5.119 4.556 0.000 0.000 0.335 6 H C -0.638 174.761 175.328 0.119 0.000 1.142 6 H CA -0.565 55.562 56.048 0.132 0.000 1.234 6 H CB 1.973 31.773 29.762 0.063 0.000 1.503 6 H HN 0.467 nan 8.280 nan 0.000 0.510 7 M N 3.472 123.146 119.600 0.123 0.000 2.129 7 M HA 0.338 4.818 4.480 0.000 0.000 0.348 7 M C -0.805 175.271 176.300 -0.374 0.000 1.116 7 M CA -0.235 54.922 55.300 -0.239 0.000 1.022 7 M CB 1.094 33.532 32.600 -0.270 0.000 1.599 7 M HN 0.184 nan 8.290 nan 0.000 0.449 8 L N 2.402 123.353 121.223 -0.454 0.000 2.370 8 L HA 0.467 4.807 4.340 0.000 0.000 0.266 8 L C 0.733 177.476 176.870 -0.211 0.000 1.002 8 L CA -0.813 53.882 54.840 -0.242 0.000 0.818 8 L CB 2.000 44.001 42.059 -0.096 0.000 1.325 8 L HN 0.614 nan 8.230 nan 0.000 0.418 9 N N 0.922 119.624 118.700 0.003 0.000 2.244 9 N HA -0.061 4.679 4.740 0.000 0.000 0.183 9 N C -0.070 175.422 175.510 -0.030 0.000 1.016 9 N CA 1.123 54.193 53.050 0.034 0.000 0.866 9 N CB 0.129 38.647 38.487 0.051 0.000 0.980 9 N HN 0.432 nan 8.380 nan 0.000 0.430 10 K N -0.747 119.637 120.400 -0.027 0.000 2.543 10 K HA 0.555 4.875 4.320 0.000 0.000 0.255 10 K C -0.940 175.651 176.600 -0.015 0.000 0.934 10 K CA -0.596 55.680 56.287 -0.018 0.000 0.810 10 K CB 1.794 34.289 32.500 -0.009 0.000 1.315 10 K HN 0.085 nan 8.250 nan 0.000 0.433 11 G N 1.617 110.414 108.800 -0.005 0.000 2.827 11 G HA2 0.212 4.172 3.960 0.000 0.000 0.296 11 G HA3 0.212 4.172 3.960 0.000 0.000 0.296 11 G C -0.447 174.458 174.900 0.009 0.000 1.362 11 G CA -0.599 44.502 45.100 0.002 0.000 0.809 11 G HN 0.472 nan 8.290 nan 0.000 0.522 12 K N -0.349 120.058 120.400 0.012 0.000 2.152 12 K HA -0.023 4.297 4.320 0.000 0.000 0.206 12 K C 1.495 178.103 176.600 0.015 0.000 1.048 12 K CA 1.456 57.751 56.287 0.012 0.000 0.933 12 K CB 0.043 32.550 32.500 0.013 0.000 0.721 12 K HN 0.407 nan 8.250 nan 0.000 0.447 13 D N -0.705 119.707 120.400 0.021 0.000 2.328 13 D HA 0.116 4.756 4.640 0.000 0.000 0.226 13 D C 0.546 176.863 176.300 0.028 0.000 1.066 13 D CA 0.775 54.789 54.000 0.023 0.000 0.861 13 D CB 0.160 40.980 40.800 0.033 0.000 0.912 13 D HN 0.253 nan 8.370 nan 0.000 0.521 14 G N -0.287 108.529 108.800 0.027 0.000 2.416 14 G HA2 0.101 4.061 3.960 0.000 0.000 0.203 14 G HA3 0.101 4.061 3.960 0.000 0.000 0.203 14 G C -0.353 174.567 174.900 0.034 0.000 1.227 14 G CA -0.328 44.793 45.100 0.036 0.000 1.041 14 G HN 0.511 nan 8.290 nan 0.000 0.546 15 A N -0.526 122.326 122.820 0.053 0.000 2.363 15 A HA 0.707 5.027 4.320 0.000 0.000 0.270 15 A C 0.974 178.563 177.584 0.008 0.000 1.121 15 A CA 0.971 53.018 52.037 0.018 0.000 0.800 15 A CB -0.053 18.956 19.000 0.014 0.000 1.052 15 A HN 2.082 nan 8.150 nan 0.000 0.493 16 M N 0.429 119.989 119.600 -0.067 0.000 3.865 16 M HA -0.134 4.346 4.480 0.000 0.000 0.160 16 M C -0.336 175.916 176.300 -0.080 0.000 1.498 16 M CA 0.621 55.855 55.300 -0.110 0.000 1.040 16 M CB -2.970 29.512 32.600 -0.197 0.000 1.331 16 M HN 1.404 nan 8.290 nan 0.000 0.362 17 V N -0.385 119.440 119.914 -0.147 0.000 2.876 17 V HA 0.869 4.989 4.120 0.000 0.000 0.312 17 V C -0.222 175.746 176.094 -0.211 0.000 1.085 17 V CA -1.128 61.112 62.300 -0.100 0.000 0.945 17 V CB 2.592 34.415 31.823 0.001 0.000 1.017 17 V HN 0.332 nan 8.190 nan 0.000 0.428 18 F N 1.315 121.299 119.950 0.058 0.000 2.396 18 F HA 0.602 5.129 4.527 0.000 0.000 0.343 18 F C 0.854 176.700 175.800 0.076 0.000 1.104 18 F CA -0.015 58.039 58.000 0.089 0.000 1.161 18 F CB 1.147 40.234 39.000 0.145 0.000 1.146 18 F HN 0.590 nan 8.300 nan 0.000 0.522 19 E N 4.920 125.283 120.200 0.271 0.000 2.255 19 E HA 0.258 4.608 4.350 0.000 0.000 0.256 19 E C -2.549 174.161 176.600 0.182 0.000 0.887 19 E CA -2.032 54.476 56.400 0.181 0.000 0.782 19 E CB 2.117 31.891 29.700 0.123 0.000 1.214 19 E HN 0.233 nan 8.360 nan 0.000 0.417 20 P HA 0.078 nan 4.420 nan 0.000 0.274 20 P C -0.147 177.224 177.300 0.118 0.000 1.237 20 P CA -0.118 63.035 63.100 0.089 0.000 0.793 20 P CB 1.193 32.912 31.700 0.031 0.000 0.977 21 A N 0.925 123.810 122.820 0.109 0.000 2.275 21 A HA 0.224 4.544 4.320 0.000 0.000 0.212 21 A C 0.773 178.384 177.584 0.045 0.000 1.201 21 A CA 0.465 52.581 52.037 0.130 0.000 0.843 21 A CB -0.483 18.607 19.000 0.151 0.000 0.873 21 A HN 0.645 nan 8.150 nan 0.000 0.492 22 S N -0.943 114.757 115.700 0.000 0.000 2.540 22 S HA 0.744 5.214 4.470 0.000 0.000 0.275 22 S C -1.314 173.220 174.600 -0.110 0.000 1.123 22 S CA -0.647 57.523 58.200 -0.050 0.000 0.907 22 S CB 1.709 64.888 63.200 -0.036 0.000 1.081 22 S HN 0.492 nan 8.310 nan 0.000 0.476 23 L N 1.645 122.758 121.223 -0.183 0.000 2.505 23 L HA 0.606 4.946 4.340 0.000 0.000 0.266 23 L C -0.975 175.695 176.870 -0.334 0.000 0.954 23 L CA -0.337 54.319 54.840 -0.307 0.000 0.852 23 L CB 2.107 43.914 42.059 -0.421 0.000 1.282 23 L HN 0.948 nan 8.230 nan 0.000 0.403 24 K N 4.243 124.449 120.400 -0.323 0.000 2.213 24 K HA 0.771 5.091 4.320 0.000 0.000 0.270 24 K C -1.049 175.343 176.600 -0.346 0.000 1.002 24 K CA -0.582 55.549 56.287 -0.259 0.000 0.868 24 K CB 1.305 33.716 32.500 -0.149 0.000 1.093 24 K HN 0.546 nan 8.250 nan 0.000 0.454 25 V N 0.329 120.072 119.914 -0.286 0.000 3.074 25 V HA 0.858 4.978 4.120 0.000 0.000 0.314 25 V C -0.607 175.459 176.094 -0.047 0.000 1.117 25 V CA -1.054 61.118 62.300 -0.214 0.000 1.014 25 V CB 1.502 33.162 31.823 -0.273 0.000 1.057 25 V HN 0.834 nan 8.190 nan 0.000 0.438 26 A N 2.371 125.219 122.820 0.046 0.000 2.302 26 A HA 0.867 5.187 4.320 0.000 0.000 0.285 26 A C -2.563 175.065 177.584 0.074 0.000 1.105 26 A CA -1.841 50.231 52.037 0.058 0.000 0.816 26 A CB -0.050 18.993 19.000 0.072 0.000 1.067 26 A HN 0.827 nan 8.150 nan 0.000 0.489 27 P HA 0.244 nan 4.420 nan 0.000 0.262 27 P C 0.968 178.317 177.300 0.082 0.000 1.182 27 P CA 1.978 65.132 63.100 0.089 0.000 0.761 27 P CB 0.601 32.347 31.700 0.077 0.000 0.795 28 G N 1.743 110.598 108.800 0.092 0.000 2.195 28 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 28 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 28 G C 0.089 175.036 174.900 0.079 0.000 0.984 28 G CA -0.255 44.885 45.100 0.068 0.000 0.633 28 G HN 0.485 nan 8.290 nan 0.000 0.525 29 D N 1.137 121.611 120.400 0.122 0.000 2.360 29 D HA 0.543 5.184 4.640 0.000 0.000 0.242 29 D C 1.055 177.470 176.300 0.192 0.000 1.184 29 D CA 1.208 55.305 54.000 0.162 0.000 0.930 29 D CB 1.106 42.067 40.800 0.268 0.000 1.161 29 D HN 0.537 nan 8.370 nan 0.000 0.447 30 T N -2.775 111.885 114.554 0.177 0.000 2.908 30 T HA 0.671 5.021 4.350 0.000 0.000 0.290 30 T C -0.644 174.170 174.700 0.189 0.000 1.034 30 T CA -0.836 61.354 62.100 0.150 0.000 1.010 30 T CB 1.227 70.105 68.868 0.016 0.000 1.068 30 T HN 0.028 nan 8.240 nan 0.000 0.481 31 V N 2.192 122.201 119.914 0.157 0.000 2.531 31 V HA 0.556 4.676 4.120 0.000 0.000 0.301 31 V C -0.026 175.955 176.094 -0.189 0.000 1.034 31 V CA -0.764 61.507 62.300 -0.049 0.000 0.865 31 V CB 1.985 33.697 31.823 -0.186 0.000 0.995 31 V HN 1.146 nan 8.190 nan 0.000 0.424 32 T N 5.312 119.719 114.554 -0.245 0.000 2.758 32 T HA 0.598 4.948 4.350 0.000 0.000 0.285 32 T C -0.557 173.972 174.700 -0.284 0.000 0.981 32 T CA -0.056 61.939 62.100 -0.175 0.000 0.965 32 T CB 0.376 69.186 68.868 -0.097 0.000 0.927 32 T HN 0.297 nan 8.240 nan 0.000 0.448 33 F N 3.300 123.289 119.950 0.065 0.000 2.411 33 F HA 0.507 5.034 4.527 0.000 0.000 0.355 33 F C 0.487 176.332 175.800 0.074 0.000 1.117 33 F CA -0.916 57.145 58.000 0.102 0.000 1.139 33 F CB 0.515 39.648 39.000 0.222 0.000 1.120 33 F HN 0.349 nan 8.300 nan 0.000 0.493 34 I N 5.833 126.465 120.570 0.103 0.000 2.448 34 I HA 0.289 4.459 4.170 0.000 0.000 0.281 34 I C -2.543 173.665 176.117 0.152 0.000 1.027 34 I CA -2.312 59.020 61.300 0.054 0.000 1.111 34 I CB 1.716 39.627 38.000 -0.147 0.000 1.236 34 I HN 0.265 nan 8.210 nan 0.000 0.452 35 P HA 0.128 nan 4.420 nan 0.000 0.271 35 P C 0.389 177.799 177.300 0.183 0.000 1.226 35 P CA 0.077 63.285 63.100 0.179 0.000 0.765 35 P CB 0.948 32.761 31.700 0.189 0.000 0.835 36 T N 0.364 115.016 114.554 0.163 0.000 2.976 36 T HA 0.049 4.399 4.350 0.000 0.000 0.257 36 T C 0.396 175.158 174.700 0.104 0.000 1.051 36 T CA 1.051 63.227 62.100 0.126 0.000 1.141 36 T CB -0.071 68.840 68.868 0.071 0.000 0.881 36 T HN 0.417 nan 8.240 nan 0.000 0.461 37 D N 1.102 121.582 120.400 0.133 0.000 2.299 37 D HA 0.378 5.018 4.640 0.000 0.000 0.243 37 D C -0.290 176.152 176.300 0.237 0.000 0.982 37 D CA -0.529 53.570 54.000 0.166 0.000 0.924 37 D CB 1.522 42.430 40.800 0.180 0.000 1.238 37 D HN 0.073 nan 8.370 nan 0.000 0.484 38 K N -0.308 120.177 120.400 0.141 0.000 2.258 38 K HA 0.409 4.729 4.320 0.000 0.000 0.264 38 K C 0.865 177.480 176.600 0.024 0.000 1.007 38 K CA 0.110 56.453 56.287 0.094 0.000 0.941 38 K CB 0.654 33.182 32.500 0.046 0.000 0.966 38 K HN 0.684 nan 8.250 nan 0.000 0.480 39 G N 1.554 110.337 108.800 -0.028 0.000 2.134 39 G HA2 -0.161 3.799 3.960 0.000 0.000 0.209 39 G HA3 -0.161 3.799 3.960 0.000 0.000 0.209 39 G C -0.368 174.356 174.900 -0.292 0.000 0.993 39 G CA -0.495 44.510 45.100 -0.159 0.000 0.669 39 G HN 0.664 nan 8.290 nan 0.000 0.519 40 H N 0.268 119.374 119.070 0.059 0.000 2.731 40 H HA 0.663 5.220 4.556 0.000 0.000 0.368 40 H C 0.311 175.655 175.328 0.028 0.000 1.168 40 H CA 0.061 56.138 56.048 0.048 0.000 1.181 40 H CB 2.154 31.948 29.762 0.054 0.000 1.743 40 H HN 0.492 nan 8.280 nan 0.000 0.547 41 N N -0.076 118.720 118.700 0.159 0.000 3.278 41 N HA 0.360 5.100 4.740 0.000 0.000 0.307 41 N C -1.604 174.004 175.510 0.163 0.000 1.551 41 N CA -0.667 52.447 53.050 0.107 0.000 0.794 41 N CB 1.950 40.442 38.487 0.009 0.000 1.770 41 N HN 0.359 nan 8.380 nan 0.000 0.612 42 V N -0.537 119.410 119.914 0.055 0.000 2.841 42 V HA 0.683 4.803 4.120 0.000 0.000 0.310 42 V C -1.464 174.580 176.094 -0.083 0.000 1.090 42 V CA -0.363 61.949 62.300 0.020 0.000 0.930 42 V CB 1.560 33.206 31.823 -0.295 0.000 1.014 42 V HN 1.008 nan 8.190 nan 0.000 0.425 43 E N 2.565 122.704 120.200 -0.102 0.000 2.407 43 E HA 0.480 4.830 4.350 0.000 0.000 0.279 43 E C -1.101 175.278 176.600 -0.368 0.000 1.012 43 E CA -0.858 55.405 56.400 -0.229 0.000 0.800 43 E CB 1.805 31.410 29.700 -0.157 0.000 1.276 43 E HN 0.659 nan 8.360 nan 0.000 0.452 44 T N -0.271 113.905 114.554 -0.630 0.000 2.918 44 T HA 0.400 4.750 4.350 0.000 0.000 0.302 44 T C 0.628 175.191 174.700 -0.228 0.000 1.045 44 T CA -0.516 61.291 62.100 -0.488 0.000 1.114 44 T CB 0.213 68.740 68.868 -0.568 0.000 0.965 44 T HN 0.390 nan 8.240 nan 0.000 0.540 45 I N 1.999 122.486 120.570 -0.139 0.000 2.441 45 I HA 0.211 4.381 4.170 0.000 0.000 0.287 45 I C 1.048 177.120 176.117 -0.074 0.000 1.049 45 I CA -0.790 60.464 61.300 -0.076 0.000 1.381 45 I CB 0.923 38.903 38.000 -0.034 0.000 1.409 45 I HN 0.694 nan 8.210 nan 0.000 0.523 46 K N 5.058 125.423 120.400 -0.058 0.000 2.504 46 K HA -0.067 4.254 4.320 0.000 0.000 0.278 46 K C 1.064 177.637 176.600 -0.044 0.000 1.025 46 K CA 1.167 57.425 56.287 -0.049 0.000 1.093 46 K CB 0.031 32.511 32.500 -0.035 0.000 0.873 46 K HN 0.983 nan 8.250 nan 0.000 0.483 47 G N 3.903 112.674 108.800 -0.048 0.000 2.184 47 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 47 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 47 G C 0.426 175.292 174.900 -0.055 0.000 0.975 47 G CA 0.548 45.620 45.100 -0.045 0.000 0.642 47 G HN 0.643 nan 8.290 nan 0.000 0.536 48 M N 0.668 120.229 119.600 -0.065 0.000 2.771 48 M HA 0.422 4.902 4.480 0.000 0.000 0.341 48 M C 0.599 176.834 176.300 -0.109 0.000 1.226 48 M CA 0.109 55.368 55.300 -0.069 0.000 0.955 48 M CB 0.133 32.707 32.600 -0.043 0.000 1.318 48 M HN 0.486 nan 8.290 nan 0.000 0.514 49 I N -3.123 117.356 120.570 -0.152 0.000 2.934 49 I HA 0.754 4.924 4.170 0.000 0.000 0.306 49 I C -2.853 173.089 176.117 -0.292 0.000 1.110 49 I CA -2.573 58.547 61.300 -0.299 0.000 1.019 49 I CB 1.727 39.607 38.000 -0.200 0.000 1.227 49 I HN -0.158 nan 8.210 nan 0.000 0.434 50 P HA 0.133 nan 4.420 nan 0.000 0.272 50 P C -1.220 176.008 177.300 -0.119 0.000 1.230 50 P CA -0.059 62.899 63.100 -0.237 0.000 0.788 50 P CB 0.317 31.873 31.700 -0.239 0.000 0.949 51 D N 0.692 121.052 120.400 -0.068 0.000 2.533 51 D HA 0.228 4.868 4.640 0.000 0.000 0.236 51 D C 1.619 177.915 176.300 -0.006 0.000 1.137 51 D CA 1.916 55.898 54.000 -0.029 0.000 0.867 51 D CB -0.171 40.617 40.800 -0.018 0.000 1.170 51 D HN 0.688 nan 8.370 nan 0.000 0.474 52 G N 0.756 109.564 108.800 0.012 0.000 2.234 52 G HA2 -0.132 3.829 3.960 0.000 0.000 0.235 52 G HA3 -0.132 3.829 3.960 0.000 0.000 0.235 52 G C 0.399 175.339 174.900 0.067 0.000 0.997 52 G CA 0.218 45.341 45.100 0.038 0.000 0.623 52 G HN 0.880 nan 8.290 nan 0.000 0.514 53 A N 0.148 123.008 122.820 0.067 0.000 2.295 53 A HA 0.751 5.072 4.320 0.000 0.000 0.318 53 A C 0.071 177.720 177.584 0.108 0.000 1.134 53 A CA -0.325 51.797 52.037 0.140 0.000 0.827 53 A CB 0.827 19.939 19.000 0.185 0.000 1.136 53 A HN 0.215 nan 8.150 nan 0.000 0.493 54 E N 0.438 120.727 120.200 0.148 0.000 2.214 54 E HA 0.531 4.881 4.350 0.000 0.000 0.274 54 E C 0.111 176.803 176.600 0.153 0.000 0.977 54 E CA -0.406 56.066 56.400 0.120 0.000 0.827 54 E CB 1.941 31.707 29.700 0.110 0.000 1.130 54 E HN 0.762 nan 8.360 nan 0.000 0.394 55 A N 2.183 125.046 122.820 0.071 0.000 2.366 55 A HA 0.523 4.843 4.320 0.000 0.000 0.249 55 A C -0.391 177.253 177.584 0.100 0.000 1.084 55 A CA -0.048 51.978 52.037 -0.018 0.000 0.794 55 A CB -0.098 18.870 19.000 -0.054 0.000 1.034 55 A HN 0.508 nan 8.150 nan 0.000 0.491 56 F N -1.654 118.321 119.950 0.041 0.000 2.645 56 F HA 0.826 5.353 4.527 0.000 0.000 0.310 56 F C -0.769 174.996 175.800 -0.058 0.000 1.102 56 F CA -1.140 56.889 58.000 0.049 0.000 0.952 56 F CB 1.774 40.872 39.000 0.164 0.000 1.326 56 F HN 0.619 nan 8.300 nan 0.000 0.456 57 K N 1.566 122.038 120.400 0.120 0.000 2.550 57 K HA 0.560 4.880 4.320 0.000 0.000 0.252 57 K C -1.371 174.981 176.600 -0.414 0.000 0.943 57 K CA -0.481 55.731 56.287 -0.125 0.000 0.806 57 K CB 2.128 34.579 32.500 -0.082 0.000 1.289 57 K HN 1.075 nan 8.250 nan 0.000 0.435 58 S N 2.477 117.826 115.700 -0.586 0.000 2.687 58 S HA 0.491 4.961 4.470 0.000 0.000 0.283 58 S C -0.323 174.156 174.600 -0.201 0.000 1.170 58 S CA -0.860 56.973 58.200 -0.610 0.000 1.008 58 S CB 1.317 64.131 63.200 -0.644 0.000 1.026 58 S HN 0.564 nan 8.310 nan 0.000 0.541 59 K N 0.672 121.021 120.400 -0.086 0.000 2.154 59 K HA 0.339 4.659 4.320 0.000 0.000 0.264 59 K C -0.015 176.583 176.600 -0.003 0.000 1.008 59 K CA -0.703 55.569 56.287 -0.024 0.000 0.937 59 K CB 0.303 32.812 32.500 0.014 0.000 1.002 59 K HN 0.496 nan 8.250 nan 0.000 0.469 60 I N 3.547 124.114 120.570 -0.004 0.000 2.826 60 I HA -0.200 3.970 4.170 0.000 0.000 0.295 60 I C 0.612 176.754 176.117 0.042 0.000 1.213 60 I CA 0.895 62.202 61.300 0.011 0.000 1.436 60 I CB -0.455 37.534 38.000 -0.019 0.000 1.348 60 I HN 0.783 nan 8.210 nan 0.000 0.570 61 N N 2.505 121.251 118.700 0.076 0.000 2.965 61 N HA -0.215 4.526 4.740 0.000 0.000 0.232 61 N C 0.404 175.977 175.510 0.105 0.000 0.913 61 N CA 1.084 54.190 53.050 0.095 0.000 0.981 61 N CB -0.863 37.665 38.487 0.069 0.000 1.077 61 N HN 0.792 nan 8.380 nan 0.000 0.589 62 E N 1.176 121.442 120.200 0.109 0.000 2.313 62 E HA 0.164 4.514 4.350 0.000 0.000 0.276 62 E C -0.429 176.282 176.600 0.185 0.000 1.031 62 E CA -0.475 56.006 56.400 0.135 0.000 0.857 62 E CB 0.480 30.263 29.700 0.138 0.000 1.040 62 E HN 0.061 nan 8.360 nan 0.000 0.408 63 N N 3.265 122.067 118.700 0.171 0.000 2.470 63 N HA 0.082 4.822 4.740 0.000 0.000 0.268 63 N C -1.379 174.277 175.510 0.244 0.000 1.136 63 N CA 0.269 53.428 53.050 0.182 0.000 0.961 63 N CB 0.465 39.017 38.487 0.109 0.000 1.067 63 N HN 0.422 nan 8.380 nan 0.000 0.468 64 Y N 0.981 121.353 120.300 0.120 0.000 2.331 64 Y HA 0.251 4.801 4.550 0.000 0.000 0.326 64 Y C -0.513 175.455 175.900 0.114 0.000 1.020 64 Y CA -0.878 57.285 58.100 0.106 0.000 1.136 64 Y CB 1.195 39.730 38.460 0.125 0.000 1.157 64 Y HN 0.330 nan 8.280 nan 0.000 0.444 65 K N 5.203 125.413 120.400 -0.316 0.000 2.185 65 K HA 0.783 5.103 4.320 0.000 0.000 0.269 65 K C -1.850 174.485 176.600 -0.441 0.000 0.987 65 K CA -0.624 55.512 56.287 -0.251 0.000 0.865 65 K CB 1.168 33.548 32.500 -0.199 0.000 1.090 65 K HN 0.505 nan 8.250 nan 0.000 0.450 66 V N 2.748 122.473 119.914 -0.315 0.000 2.656 66 V HA 0.304 4.424 4.120 0.000 0.000 0.307 66 V C -0.588 175.255 176.094 -0.418 0.000 1.051 66 V CA -0.883 61.094 62.300 -0.538 0.000 0.893 66 V CB 2.143 33.415 31.823 -0.919 0.000 0.999 66 V HN 0.850 nan 8.190 nan 0.000 0.426 67 T N 4.927 119.228 114.554 -0.422 0.000 2.767 67 T HA 0.606 4.956 4.350 0.000 0.000 0.284 67 T C -0.684 173.803 174.700 -0.355 0.000 0.973 67 T CA 0.075 62.033 62.100 -0.237 0.000 0.996 67 T CB 0.254 69.040 68.868 -0.136 0.000 0.927 67 T HN 0.321 nan 8.240 nan 0.000 0.456 68 F N 2.509 122.403 119.950 -0.094 0.000 2.361 68 F HA 0.345 4.872 4.527 0.000 0.000 0.364 68 F C 1.647 177.435 175.800 -0.020 0.000 1.117 68 F CA -0.757 57.169 58.000 -0.124 0.000 1.071 68 F CB 1.507 40.335 39.000 -0.288 0.000 1.188 68 F HN 0.685 nan 8.300 nan 0.000 0.464 69 T N -0.549 114.112 114.554 0.178 0.000 3.058 69 T HA 0.397 4.747 4.350 0.000 0.000 0.247 69 T C 0.891 175.706 174.700 0.191 0.000 0.987 69 T CA 0.202 62.394 62.100 0.153 0.000 1.062 69 T CB -0.128 68.795 68.868 0.092 0.000 1.048 69 T HN 0.456 nan 8.240 nan 0.000 0.468 70 A N 4.551 127.526 122.820 0.257 0.000 2.488 70 A HA 0.558 4.878 4.320 0.000 0.000 0.249 70 A C -2.276 175.470 177.584 0.270 0.000 1.083 70 A CA -1.340 50.834 52.037 0.228 0.000 0.768 70 A CB -0.251 18.869 19.000 0.201 0.000 1.017 70 A HN 0.388 nan 8.150 nan 0.000 0.496 71 P HA 0.494 nan 4.420 nan 0.000 0.275 71 P C 0.428 177.791 177.300 0.105 0.000 1.228 71 P CA 0.874 64.058 63.100 0.141 0.000 0.786 71 P CB 1.247 32.995 31.700 0.080 0.000 0.927 72 G N 0.504 109.374 108.800 0.117 0.000 2.315 72 G HA2 0.221 4.181 3.960 0.000 0.000 0.296 72 G HA3 0.221 4.181 3.960 0.000 0.000 0.296 72 G C -0.997 173.950 174.900 0.079 0.000 1.289 72 G CA -0.249 44.869 45.100 0.032 0.000 0.996 72 G HN 0.558 nan 8.290 nan 0.000 0.487 73 V N -2.536 117.371 119.914 -0.012 0.000 2.612 73 V HA 0.866 4.987 4.120 0.000 0.000 0.301 73 V C -0.840 175.241 176.094 -0.022 0.000 1.046 73 V CA -1.214 61.123 62.300 0.062 0.000 0.946 73 V CB 1.497 33.334 31.823 0.023 0.000 1.003 73 V HN 0.962 nan 8.190 nan 0.000 0.459 74 Y N 1.720 122.034 120.300 0.024 0.000 2.363 74 Y HA 0.721 5.272 4.550 0.000 0.000 0.325 74 Y C 0.809 176.719 175.900 0.018 0.000 0.984 74 Y CA -0.361 57.780 58.100 0.069 0.000 1.248 74 Y CB 1.899 40.491 38.460 0.220 0.000 1.116 74 Y HN 1.013 nan 8.280 nan 0.000 0.470 75 G N 2.364 111.219 108.800 0.091 0.000 2.370 75 G HA2 0.511 4.472 3.960 0.000 0.000 0.272 75 G HA3 0.511 4.472 3.960 0.000 0.000 0.272 75 G C -0.573 174.325 174.900 -0.004 0.000 1.208 75 G CA -0.446 44.675 45.100 0.035 0.000 0.856 75 G HN 0.591 nan 8.290 nan 0.000 0.500 76 V N 0.172 120.063 119.914 -0.039 0.000 2.864 76 V HA 0.976 5.096 4.120 0.000 0.000 0.314 76 V C -0.420 175.657 176.094 -0.029 0.000 1.073 76 V CA -1.222 61.004 62.300 -0.124 0.000 0.956 76 V CB 1.802 33.466 31.823 -0.266 0.000 1.023 76 V HN 1.061 nan 8.190 nan 0.000 0.435 77 K N 1.662 122.094 120.400 0.053 0.000 2.495 77 K HA 0.782 5.102 4.320 0.000 0.000 0.268 77 K C -1.489 175.308 176.600 0.328 0.000 1.008 77 K CA -0.655 55.779 56.287 0.244 0.000 0.882 77 K CB 1.909 34.483 32.500 0.124 0.000 1.443 77 K HN 0.856 nan 8.250 nan 0.000 0.447 78 C N 2.041 121.526 119.300 0.309 0.000 2.298 78 C HA 0.360 4.820 4.460 0.000 0.000 0.323 78 C C 1.460 176.488 174.990 0.064 0.000 1.284 78 C CA -0.131 59.001 59.018 0.190 0.000 1.577 78 C CB 0.199 28.031 27.740 0.155 0.000 2.249 78 C HN 0.926 nan 8.230 nan 0.000 0.497 79 T N 5.564 120.117 114.554 -0.002 0.000 2.635 79 T HA -0.099 4.252 4.350 0.000 0.000 0.267 79 T C -0.573 174.056 174.700 -0.119 0.000 1.040 79 T CA 2.406 64.474 62.100 -0.054 0.000 1.156 79 T CB -0.961 67.868 68.868 -0.066 0.000 0.863 79 T HN 0.811 nan 8.240 nan 0.000 0.430 80 P HA 0.005 nan 4.420 nan 0.000 0.229 80 P C -0.299 176.755 177.300 -0.411 0.000 1.160 80 P CA 0.987 63.852 63.100 -0.390 0.000 0.777 80 P CB -0.115 31.220 31.700 -0.609 0.000 0.814 81 H N 0.673 119.714 119.070 -0.048 0.000 2.638 81 H HA 0.211 4.767 4.556 0.000 0.000 0.317 81 H C -1.483 173.824 175.328 -0.034 0.000 1.006 81 H CA -2.085 53.926 56.048 -0.060 0.000 1.222 81 H CB 1.575 31.322 29.762 -0.025 0.000 1.419 81 H HN -0.045 nan 8.280 nan 0.000 0.489 82 P HA -0.176 nan 4.420 nan 0.000 0.218 82 P C 0.710 178.147 177.300 0.227 0.000 1.149 82 P CA 1.123 64.237 63.100 0.023 0.000 0.817 82 P CB 0.298 31.915 31.700 -0.138 0.000 0.785 83 F N -1.195 118.805 119.950 0.084 0.000 2.797 83 F HA 0.283 4.810 4.527 0.000 0.000 0.302 83 F C 1.561 177.415 175.800 0.089 0.000 1.130 83 F CA -0.514 57.528 58.000 0.069 0.000 1.387 83 F CB -1.064 37.963 39.000 0.045 0.000 1.107 83 F HN -0.064 nan 8.300 nan 0.000 0.577 84 M N 2.155 121.921 119.600 0.275 0.000 2.319 84 M HA 0.435 4.916 4.480 0.000 0.000 0.343 84 M C -0.794 175.716 176.300 0.351 0.000 1.364 84 M CA -0.203 55.218 55.300 0.203 0.000 1.292 84 M CB -0.112 32.534 32.600 0.078 0.000 1.432 84 M HN -0.078 nan 8.290 nan 0.000 0.448 85 V N 1.760 121.923 119.914 0.415 0.000 3.159 85 V HA 1.121 5.241 4.120 0.000 0.000 0.308 85 V C -0.455 175.860 176.094 0.369 0.000 1.190 85 V CA -0.383 62.154 62.300 0.394 0.000 1.037 85 V CB 1.531 33.479 31.823 0.208 0.000 1.060 85 V HN 0.796 nan 8.190 nan 0.000 0.437 86 G N -0.184 108.691 108.800 0.124 0.000 2.608 86 G HA2 0.676 4.636 3.960 0.000 0.000 0.291 86 G HA3 0.676 4.636 3.960 0.000 0.000 0.291 86 G C -1.975 172.914 174.900 -0.018 0.000 1.425 86 G CA -0.428 44.687 45.100 0.025 0.000 0.787 86 G HN 1.348 nan 8.290 nan 0.000 0.484 87 V N -0.058 119.846 119.914 -0.017 0.000 2.623 87 V HA 0.573 4.693 4.120 0.000 0.000 0.304 87 V C -0.427 175.634 176.094 -0.055 0.000 1.054 87 V CA -0.701 61.595 62.300 -0.006 0.000 0.882 87 V CB 1.656 33.482 31.823 0.005 0.000 1.002 87 V HN 0.663 nan 8.190 nan 0.000 0.424 88 V N 4.358 124.234 119.914 -0.063 0.000 2.435 88 V HA 0.517 4.637 4.120 0.000 0.000 0.290 88 V C -0.168 175.858 176.094 -0.113 0.000 1.030 88 V CA -0.432 61.714 62.300 -0.256 0.000 0.881 88 V CB 1.628 33.042 31.823 -0.681 0.000 0.983 88 V HN 0.956 nan 8.190 nan 0.000 0.445 89 Q N 3.213 122.922 119.800 -0.151 0.000 2.333 89 Q HA 0.641 4.981 4.340 0.000 0.000 0.267 89 Q C -1.698 174.264 176.000 -0.063 0.000 1.012 89 Q CA -0.524 55.264 55.803 -0.025 0.000 0.824 89 Q CB 2.211 30.930 28.738 -0.032 0.000 1.290 89 Q HN 0.583 nan 8.270 nan 0.000 0.449 90 V N 4.324 124.283 119.914 0.074 0.000 2.370 90 V HA 0.692 4.812 4.120 0.000 0.000 0.279 90 V C 0.612 176.747 176.094 0.068 0.000 1.029 90 V CA 0.584 62.926 62.300 0.071 0.000 0.870 90 V CB 0.432 32.373 31.823 0.197 0.000 0.984 90 V HN 1.073 nan 8.190 nan 0.000 0.451 91 G N 5.193 114.012 108.800 0.031 0.000 2.741 91 G HA2 -0.140 3.821 3.960 0.000 0.000 0.222 91 G HA3 -0.140 3.821 3.960 0.000 0.000 0.222 91 G C -0.791 174.117 174.900 0.015 0.000 1.364 91 G CA -0.359 44.758 45.100 0.028 0.000 0.866 91 G HN 0.635 nan 8.290 nan 0.000 0.555 92 D N 0.320 120.729 120.400 0.014 0.000 2.387 92 D HA 0.632 5.272 4.640 0.000 0.000 0.255 92 D C 0.958 177.264 176.300 0.010 0.000 1.081 92 D CA 0.916 54.920 54.000 0.008 0.000 0.994 92 D CB 1.123 41.927 40.800 0.006 0.000 1.127 92 D HN 1.920 nan 8.370 nan 0.000 0.513 93 A N 0.994 123.817 122.820 0.005 0.000 2.312 93 A HA -0.118 4.202 4.320 0.000 0.000 0.286 93 A C -1.957 175.631 177.584 0.006 0.000 1.425 93 A CA -0.374 51.666 52.037 0.004 0.000 0.748 93 A CB -1.788 17.214 19.000 0.004 0.000 1.126 93 A HN 0.351 nan 8.150 nan 0.000 0.368 94 P HA 0.344 nan 4.420 nan 0.000 0.268 94 P C 0.907 178.204 177.300 -0.004 0.000 1.204 94 P CA 0.624 63.727 63.100 0.006 0.000 0.768 94 P CB 1.076 32.779 31.700 0.006 0.000 0.842 95 A N 3.720 126.535 122.820 -0.008 0.000 2.067 95 A HA -0.096 4.224 4.320 0.000 0.000 0.217 95 A C 1.318 178.889 177.584 -0.021 0.000 1.156 95 A CA 0.761 52.791 52.037 -0.012 0.000 0.683 95 A CB -0.654 18.340 19.000 -0.010 0.000 0.808 95 A HN 0.688 nan 8.150 nan 0.000 0.455 96 N N 0.006 118.686 118.700 -0.033 0.000 2.321 96 N HA 0.077 4.817 4.740 0.000 0.000 0.242 96 N C 0.790 176.278 175.510 -0.036 0.000 1.141 96 N CA -0.223 52.802 53.050 -0.042 0.000 0.864 96 N CB -0.043 38.403 38.487 -0.070 0.000 1.100 96 N HN 0.182 nan 8.380 nan 0.000 0.510 97 L N 1.201 122.410 121.223 -0.024 0.000 2.043 97 L HA -0.136 4.204 4.340 0.000 0.000 0.212 97 L C 1.920 178.780 176.870 -0.017 0.000 1.075 97 L CA 1.897 56.727 54.840 -0.017 0.000 0.752 97 L CB -0.337 41.715 42.059 -0.012 0.000 0.891 97 L HN 0.079 nan 8.230 nan 0.000 0.432 98 E N -0.402 119.787 120.200 -0.017 0.000 2.204 98 E HA -0.124 4.226 4.350 0.000 0.000 0.194 98 E C 2.231 178.821 176.600 -0.017 0.000 0.989 98 E CA 1.064 57.455 56.400 -0.015 0.000 0.824 98 E CB -0.474 29.218 29.700 -0.013 0.000 0.756 98 E HN 0.610 nan 8.360 nan 0.000 0.477 99 A N 0.731 123.537 122.820 -0.024 0.000 1.978 99 A HA -0.133 4.187 4.320 0.000 0.000 0.220 99 A C 2.484 180.055 177.584 -0.022 0.000 1.170 99 A CA 1.466 53.487 52.037 -0.027 0.000 0.636 99 A CB -0.282 18.694 19.000 -0.040 0.000 0.810 99 A HN 0.155 nan 8.150 nan 0.000 0.448 100 V N -0.774 119.129 119.914 -0.019 0.000 2.436 100 V HA -0.067 4.053 4.120 0.000 0.000 0.240 100 V C 2.363 178.452 176.094 -0.007 0.000 1.040 100 V CA 1.827 64.120 62.300 -0.011 0.000 1.052 100 V CB -0.536 31.282 31.823 -0.008 0.000 0.707 100 V HN 0.553 nan 8.190 nan 0.000 0.469 101 K N 0.535 120.930 120.400 -0.008 0.000 2.148 101 K HA -0.073 4.247 4.320 0.000 0.000 0.204 101 K C 1.737 178.333 176.600 -0.007 0.000 1.050 101 K CA 1.358 57.641 56.287 -0.007 0.000 0.942 101 K CB -0.301 32.194 32.500 -0.008 0.000 0.724 101 K HN 0.510 nan 8.250 nan 0.000 0.446 102 G N -0.313 108.482 108.800 -0.008 0.000 3.284 102 G HA2 0.289 4.249 3.960 0.000 0.000 0.236 102 G HA3 0.289 4.249 3.960 0.000 0.000 0.236 102 G C 0.001 174.897 174.900 -0.006 0.000 1.158 102 G CA 0.092 45.187 45.100 -0.007 0.000 0.774 102 G HN 0.340 nan 8.290 nan 0.000 0.545 103 A N 0.392 123.209 122.820 -0.005 0.000 2.296 103 A HA 0.678 4.999 4.320 0.000 0.000 0.264 103 A C 0.336 177.920 177.584 0.001 0.000 1.097 103 A CA -0.301 51.734 52.037 -0.003 0.000 0.811 103 A CB 0.625 19.624 19.000 -0.001 0.000 1.072 103 A HN 0.067 nan 8.150 nan 0.000 0.495 104 K N 2.244 122.646 120.400 0.004 0.000 2.682 104 K HA 0.248 4.568 4.320 0.000 0.000 0.189 104 K C -0.847 175.762 176.600 0.015 0.000 1.062 104 K CA -0.259 56.032 56.287 0.007 0.000 0.997 104 K CB 0.235 32.738 32.500 0.006 0.000 1.405 104 K HN 0.622 nan 8.250 nan 0.000 0.588 105 N N 1.698 120.410 118.700 0.019 0.000 2.447 105 N HA 0.384 5.124 4.740 0.000 0.000 0.271 105 N C -2.396 173.138 175.510 0.040 0.000 1.226 105 N CA -1.506 51.566 53.050 0.037 0.000 0.980 105 N CB 0.615 39.129 38.487 0.045 0.000 1.206 105 N HN 0.015 nan 8.380 nan 0.000 0.558 106 P HA 0.026 nan 4.420 nan 0.000 0.265 106 P C 0.803 178.104 177.300 0.002 0.000 1.187 106 P CA -0.062 63.088 63.100 0.083 0.000 0.766 106 P CB 0.704 32.535 31.700 0.218 0.000 0.820 107 K N 2.332 122.710 120.400 -0.036 0.000 2.077 107 K HA -0.249 4.071 4.320 0.000 0.000 0.213 107 K C 1.695 178.175 176.600 -0.200 0.000 1.051 107 K CA 1.931 58.161 56.287 -0.094 0.000 0.929 107 K CB -0.391 32.060 32.500 -0.081 0.000 0.715 107 K HN 0.334 nan 8.250 nan 0.000 0.451 108 K N 0.815 120.957 120.400 -0.430 0.000 2.057 108 K HA -0.030 4.290 4.320 0.000 0.000 0.206 108 K C 1.937 178.298 176.600 -0.399 0.000 1.050 108 K CA 1.522 57.395 56.287 -0.689 0.000 0.935 108 K CB -0.481 30.947 32.500 -1.788 0.000 0.715 108 K HN 0.133 nan 8.250 nan 0.000 0.439 109 A N 0.274 122.968 122.820 -0.211 0.000 1.877 109 A HA -0.202 4.118 4.320 0.000 0.000 0.216 109 A C 2.211 179.792 177.584 -0.005 0.000 1.186 109 A CA 1.878 53.925 52.037 0.017 0.000 0.620 109 A CB -0.779 18.305 19.000 0.139 0.000 0.822 109 A HN 0.439 nan 8.150 nan 0.000 0.443 110 Q N 0.333 120.118 119.800 -0.025 0.000 2.124 110 Q HA -0.194 4.147 4.340 0.000 0.000 0.202 110 Q C 1.989 177.972 176.000 -0.028 0.000 0.977 110 Q CA 2.179 57.972 55.803 -0.016 0.000 0.850 110 Q CB -0.392 28.337 28.738 -0.015 0.000 0.901 110 Q HN 0.875 nan 8.270 nan 0.000 0.429 111 E N -0.654 119.511 120.200 -0.058 0.000 2.110 111 E HA -0.226 4.124 4.350 0.000 0.000 0.193 111 E C 1.946 178.526 176.600 -0.033 0.000 0.988 111 E CA 0.952 57.321 56.400 -0.052 0.000 0.804 111 E CB -0.288 29.367 29.700 -0.076 0.000 0.745 111 E HN 0.255 nan 8.360 nan 0.000 0.458 112 R N 0.479 120.961 120.500 -0.029 0.000 2.075 112 R HA 0.004 4.344 4.340 0.000 0.000 0.232 112 R C 2.611 178.926 176.300 0.025 0.000 1.126 112 R CA 1.307 57.412 56.100 0.008 0.000 0.963 112 R CB -0.306 30.015 30.300 0.035 0.000 0.858 112 R HN 0.237 nan 8.270 nan 0.000 0.435 113 L N 0.640 121.878 121.223 0.024 0.000 2.046 113 L HA -0.207 4.133 4.340 0.000 0.000 0.208 113 L C 1.723 178.599 176.870 0.010 0.000 1.077 113 L CA 1.193 56.047 54.840 0.024 0.000 0.747 113 L CB -0.422 41.651 42.059 0.023 0.000 0.896 113 L HN 0.148 nan 8.230 nan 0.000 0.432 114 D N 0.134 120.534 120.400 0.001 0.000 2.117 114 D HA -0.139 4.502 4.640 0.000 0.000 0.198 114 D C 2.221 178.518 176.300 -0.004 0.000 0.982 114 D CA 1.459 55.456 54.000 -0.004 0.000 0.828 114 D CB -0.057 40.737 40.800 -0.010 0.000 0.967 114 D HN 0.305 nan 8.370 nan 0.000 0.464 115 A N 0.998 123.816 122.820 -0.003 0.000 1.930 115 A HA -0.001 4.319 4.320 0.000 0.000 0.217 115 A C 2.303 179.887 177.584 0.001 0.000 1.175 115 A CA 1.992 54.028 52.037 -0.002 0.000 0.627 115 A CB -0.639 18.360 19.000 -0.001 0.000 0.815 115 A HN 0.224 nan 8.150 nan 0.000 0.443 116 A N -0.032 122.792 122.820 0.007 0.000 1.877 116 A HA -0.073 4.247 4.320 0.000 0.000 0.216 116 A C 2.157 179.737 177.584 -0.006 0.000 1.186 116 A CA 1.530 53.569 52.037 0.004 0.000 0.620 116 A CB -0.649 18.359 19.000 0.013 0.000 0.822 116 A HN 0.475 nan 8.150 nan 0.000 0.443 117 L N -0.869 120.351 121.223 -0.004 0.000 2.083 117 L HA -0.212 4.128 4.340 0.000 0.000 0.209 117 L C 3.085 179.949 176.870 -0.010 0.000 1.083 117 L CA 1.096 55.931 54.840 -0.007 0.000 0.752 117 L CB -0.572 41.484 42.059 -0.005 0.000 0.899 117 L HN 0.458 nan 8.230 nan 0.000 0.433 118 A N 0.004 122.819 122.820 -0.008 0.000 1.898 118 A HA -0.110 4.210 4.320 0.000 0.000 0.216 118 A C 2.542 180.120 177.584 -0.010 0.000 1.181 118 A CA 1.504 53.536 52.037 -0.008 0.000 0.620 118 A CB -0.649 18.346 19.000 -0.007 0.000 0.819 118 A HN 0.382 nan 8.150 nan 0.000 0.442 119 A N -0.283 122.531 122.820 -0.011 0.000 1.978 119 A HA -0.036 4.285 4.320 0.000 0.000 0.220 119 A C 1.956 179.527 177.584 -0.021 0.000 1.170 119 A CA 1.438 53.467 52.037 -0.014 0.000 0.636 119 A CB -0.568 18.424 19.000 -0.012 0.000 0.810 119 A HN 0.474 nan 8.150 nan 0.000 0.448 120 L N -1.237 119.971 121.223 -0.025 0.000 2.610 120 L HA 0.154 4.494 4.340 0.000 0.000 0.232 120 L C 1.619 178.474 176.870 -0.024 0.000 1.149 120 L CA 0.560 55.380 54.840 -0.033 0.000 0.872 120 L CB -0.219 41.818 42.059 -0.037 0.000 0.992 120 L HN 0.593 nan 8.230 nan 0.000 0.447 121 G N -0.565 108.225 108.800 -0.017 0.000 2.132 121 G HA2 -0.235 3.725 3.960 0.000 0.000 0.234 121 G HA3 -0.235 3.725 3.960 0.000 0.000 0.234 121 G C 0.163 175.057 174.900 -0.010 0.000 0.989 121 G CA -0.221 44.872 45.100 -0.012 0.000 0.676 121 G HN 0.344 nan 8.290 nan 0.000 0.522 122 N N 0.000 118.694 118.700 -0.010 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 122 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667