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 1o4t_1_A DATA FIRST_RESID 7 DATA SEQUENCE MVVRSSEITP ERISNMRGGK GEVEMAHLLS KEAMHNKARL FARMKLPPGS DATA SEQUENCE SVGLHKHEGE FEIYYILLGE GVFHDNGKDV PIKAGDVCFT DSGESHSIEN DATA SEQUENCE TGNTDLEFLA VIILL 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.287 176.300 -0.021 0.000 1.140 7 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 7 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 8 V N 1.814 121.719 119.914 -0.015 0.000 2.555 8 V HA 0.749 4.890 4.120 0.035 0.000 0.302 8 V C -0.733 175.358 176.094 -0.006 0.000 1.038 8 V CA -0.682 61.611 62.300 -0.012 0.000 0.887 8 V CB 1.950 33.770 31.823 -0.006 0.000 0.991 8 V HN 0.672 nan 8.190 nan 0.000 0.434 9 V N 5.180 125.093 119.914 -0.002 0.000 2.407 9 V HA 0.452 4.593 4.120 0.035 0.000 0.291 9 V C -0.048 176.057 176.094 0.019 0.000 1.018 9 V CA -0.883 61.423 62.300 0.010 0.000 0.842 9 V CB 1.715 33.547 31.823 0.016 0.000 0.996 9 V HN 0.838 nan 8.190 nan 0.000 0.426 10 R N 2.876 123.386 120.500 0.017 0.000 2.272 10 R HA 0.280 4.641 4.340 0.035 0.000 0.334 10 R C 1.494 177.808 176.300 0.023 0.000 1.117 10 R CA -0.024 56.087 56.100 0.018 0.000 0.966 10 R CB 0.515 30.823 30.300 0.012 0.000 1.049 10 R HN 0.737 nan 8.270 nan 0.000 0.477 11 S N 1.350 117.068 115.700 0.030 0.000 2.378 11 S HA -0.247 4.244 4.470 0.035 0.000 0.229 11 S C 1.532 176.142 174.600 0.016 0.000 1.052 11 S CA 2.209 60.426 58.200 0.029 0.000 1.084 11 S CB -0.079 63.138 63.200 0.027 0.000 0.950 11 S HN 0.738 nan 8.310 nan 0.000 0.440 12 S N 1.004 116.712 115.700 0.013 0.000 2.423 12 S HA -0.167 4.324 4.470 0.035 0.000 0.238 12 S C 1.024 175.628 174.600 0.007 0.000 1.028 12 S CA 1.168 59.372 58.200 0.007 0.000 1.000 12 S CB -0.323 62.882 63.200 0.007 0.000 0.797 12 S HN 0.641 nan 8.310 nan 0.000 0.487 13 E N 0.161 120.368 120.200 0.011 0.000 2.585 13 E HA 0.279 4.650 4.350 0.035 0.000 0.206 13 E C -0.741 175.867 176.600 0.014 0.000 1.007 13 E CA -0.159 56.247 56.400 0.010 0.000 1.028 13 E CB 0.442 30.147 29.700 0.009 0.000 1.087 13 E HN 0.351 nan 8.360 nan 0.000 0.455 14 I N 1.546 122.127 120.570 0.017 0.000 2.404 14 I HA 0.172 4.364 4.170 0.035 0.000 0.293 14 I C 0.320 176.449 176.117 0.020 0.000 0.992 14 I CA -0.445 60.870 61.300 0.025 0.000 1.149 14 I CB 1.849 39.872 38.000 0.038 0.000 1.315 14 I HN -0.118 nan 8.210 nan 0.000 0.446 15 T N 7.928 122.495 114.554 0.022 0.000 2.752 15 T HA 0.266 4.637 4.350 0.035 0.000 0.295 15 T C -2.156 172.561 174.700 0.028 0.000 0.923 15 T CA -0.777 61.334 62.100 0.018 0.000 1.112 15 T CB 0.342 69.219 68.868 0.015 0.000 0.884 15 T HN 0.340 nan 8.240 nan 0.000 0.525 16 P HA 0.211 nan 4.420 nan 0.000 0.274 16 P C -0.263 177.050 177.300 0.021 0.000 1.231 16 P CA -0.701 62.403 63.100 0.006 0.000 0.790 16 P CB 0.467 32.151 31.700 -0.027 0.000 0.951 17 E N 1.495 121.717 120.200 0.037 0.000 2.227 17 E HA 0.266 4.637 4.350 0.035 0.000 0.282 17 E C -0.353 176.250 176.600 0.004 0.000 1.015 17 E CA -1.007 55.415 56.400 0.038 0.000 0.823 17 E CB 1.297 31.049 29.700 0.087 0.000 1.081 17 E HN 0.272 nan 8.360 nan 0.000 0.396 18 R N 4.552 125.052 120.500 0.000 0.000 2.265 18 R HA 0.322 4.683 4.340 0.035 0.000 0.314 18 R C -0.941 175.355 176.300 -0.006 0.000 1.053 18 R CA -0.373 55.721 56.100 -0.010 0.000 0.931 18 R CB 0.451 30.746 30.300 -0.009 0.000 1.024 18 R HN 0.673 nan 8.270 nan 0.000 0.457 19 I N 3.543 124.105 120.570 -0.013 0.000 2.436 19 I HA 0.174 4.366 4.170 0.035 0.000 0.289 19 I C -0.151 175.960 176.117 -0.011 0.000 1.010 19 I CA -0.716 60.578 61.300 -0.009 0.000 1.098 19 I CB 2.223 40.215 38.000 -0.013 0.000 1.266 19 I HN 0.646 nan 8.210 nan 0.000 0.434 20 S N 3.200 118.895 115.700 -0.007 0.000 2.508 20 S HA 0.424 4.915 4.470 0.035 0.000 0.284 20 S C 0.027 174.624 174.600 -0.005 0.000 1.192 20 S CA -0.658 57.538 58.200 -0.006 0.000 1.070 20 S CB 0.720 63.917 63.200 -0.004 0.000 1.004 20 S HN 0.796 nan 8.310 nan 0.000 0.493 21 N N 0.247 118.945 118.700 -0.003 0.000 2.714 21 N HA -0.191 4.570 4.740 0.035 0.000 0.253 21 N C -0.347 175.160 175.510 -0.005 0.000 1.024 21 N CA 0.654 53.703 53.050 -0.002 0.000 0.726 21 N CB -1.268 37.218 38.487 -0.002 0.000 0.908 21 N HN 0.854 nan 8.380 nan 0.000 0.542 22 M N 1.332 120.928 119.600 -0.007 0.000 2.269 22 M HA 0.053 4.555 4.480 0.035 0.000 0.350 22 M C 0.208 176.492 176.300 -0.026 0.000 1.429 22 M CA 0.252 55.541 55.300 -0.020 0.000 1.063 22 M CB 0.310 32.898 32.600 -0.019 0.000 1.841 22 M HN 0.217 nan 8.290 nan 0.000 0.455 23 R N 3.200 123.667 120.500 -0.054 0.000 3.502 23 R HA -0.191 4.171 4.340 0.035 0.000 0.266 23 R C 0.635 176.938 176.300 0.004 0.000 1.077 23 R CA 1.018 57.085 56.100 -0.055 0.000 0.718 23 R CB -3.193 27.020 30.300 -0.145 0.000 1.120 23 R HN 1.266 nan 8.270 nan 0.000 0.457 24 G N -2.265 106.535 108.800 0.000 0.000 2.143 24 G HA2 -0.263 3.719 3.960 0.035 0.000 0.248 24 G HA3 -0.263 3.719 3.960 0.035 0.000 0.248 24 G C 0.655 175.561 174.900 0.010 0.000 0.991 24 G CA 0.806 45.910 45.100 0.006 0.000 0.689 24 G HN 0.892 nan 8.290 nan 0.000 0.522 25 G N -0.743 108.066 108.800 0.014 0.000 2.535 25 G HA2 0.580 4.562 3.960 0.035 0.000 0.282 25 G HA3 0.580 4.562 3.960 0.035 0.000 0.282 25 G C 0.124 175.030 174.900 0.010 0.000 1.350 25 G CA -0.543 44.567 45.100 0.018 0.000 1.039 25 G HN 0.454 nan 8.290 nan 0.000 0.509 26 K N -0.104 120.303 120.400 0.011 0.000 2.130 26 K HA 0.538 4.879 4.320 0.035 0.000 0.268 26 K C 0.743 177.347 176.600 0.007 0.000 0.983 26 K CA 0.189 56.480 56.287 0.007 0.000 0.893 26 K CB 1.349 33.853 32.500 0.007 0.000 1.066 26 K HN 1.012 nan 8.250 nan 0.000 0.450 27 G N 2.128 110.930 108.800 0.004 0.000 2.598 27 G HA2 -0.307 3.675 3.960 0.035 0.000 0.269 27 G HA3 -0.307 3.675 3.960 0.035 0.000 0.269 27 G C -0.845 174.054 174.900 -0.001 0.000 1.289 27 G CA -0.305 44.796 45.100 0.002 0.000 0.926 27 G HN 0.665 nan 8.290 nan 0.000 0.567 28 E N -1.328 118.870 120.200 -0.003 0.000 2.195 28 E HA 0.627 4.999 4.350 0.035 0.000 0.271 28 E C -0.529 176.063 176.600 -0.013 0.000 0.923 28 E CA -0.817 55.578 56.400 -0.008 0.000 0.790 28 E CB 2.576 32.270 29.700 -0.009 0.000 1.155 28 E HN 0.417 nan 8.360 nan 0.000 0.402 29 V N 2.210 122.111 119.914 -0.022 0.000 3.001 29 V HA 0.320 4.461 4.120 0.035 0.000 0.314 29 V C -0.840 175.220 176.094 -0.056 0.000 1.099 29 V CA -0.654 61.623 62.300 -0.040 0.000 0.989 29 V CB 2.295 34.098 31.823 -0.033 0.000 1.040 29 V HN 0.634 nan 8.190 nan 0.000 0.434 30 E N 3.131 123.278 120.200 -0.088 0.000 2.210 30 E HA 0.499 4.870 4.350 0.035 0.000 0.266 30 E C -1.082 175.429 176.600 -0.148 0.000 0.883 30 E CA -0.540 55.804 56.400 -0.093 0.000 0.761 30 E CB 2.517 32.169 29.700 -0.080 0.000 1.156 30 E HN 0.531 nan 8.360 nan 0.000 0.412 31 M N 2.479 121.996 119.600 -0.138 0.000 2.134 31 M HA 0.492 4.994 4.480 0.035 0.000 0.310 31 M C -1.623 174.559 176.300 -0.198 0.000 0.966 31 M CA -0.537 54.629 55.300 -0.224 0.000 0.922 31 M CB 1.303 33.747 32.600 -0.259 0.000 1.537 31 M HN 0.595 nan 8.290 nan 0.000 0.424 32 A N 5.171 127.871 122.820 -0.200 0.000 2.253 32 A HA 0.455 4.796 4.320 0.035 0.000 0.316 32 A C -0.821 176.698 177.584 -0.109 0.000 1.327 32 A CA -0.553 51.431 52.037 -0.089 0.000 0.917 32 A CB 0.131 19.100 19.000 -0.052 0.000 1.162 32 A HN 0.904 nan 8.150 nan 0.000 0.535 33 H N 3.652 122.729 119.070 0.011 0.000 2.742 33 H HA 0.205 4.781 4.556 0.033 0.000 0.302 33 H C 0.354 175.725 175.328 0.073 0.000 1.069 33 H CA 0.065 56.139 56.048 0.045 0.000 1.446 33 H CB 1.269 31.054 29.762 0.038 0.000 1.462 33 H HN 0.639 nan 8.280 nan 0.000 0.499 34 L N 2.864 124.227 121.223 0.233 0.000 2.388 34 L HA 0.213 4.574 4.340 0.035 0.000 0.209 34 L C 0.326 177.287 176.870 0.151 0.000 1.061 34 L CA 0.672 55.640 54.840 0.213 0.000 0.834 34 L CB 0.393 42.654 42.059 0.336 0.000 1.029 34 L HN 0.307 nan 8.230 nan 0.000 0.473 35 L N -0.562 120.766 121.223 0.174 0.000 2.422 35 L HA 0.354 4.715 4.340 0.035 0.000 0.264 35 L C -0.009 176.921 176.870 0.099 0.000 0.984 35 L CA -0.537 54.341 54.840 0.063 0.000 0.819 35 L CB 2.337 44.354 42.059 -0.070 0.000 1.330 35 L HN -0.004 nan 8.230 nan 0.000 0.410 36 S N 0.844 116.573 115.700 0.048 0.000 2.614 36 S HA 0.184 4.675 4.470 0.035 0.000 0.265 36 S C 0.857 175.480 174.600 0.038 0.000 1.303 36 S CA -0.375 57.850 58.200 0.041 0.000 1.000 36 S CB 1.460 64.661 63.200 0.002 0.000 0.935 36 S HN 0.801 nan 8.310 nan 0.000 0.551 37 K N 0.786 121.210 120.400 0.040 0.000 2.097 37 K HA -0.120 4.221 4.320 0.035 0.000 0.205 37 K C 1.811 178.417 176.600 0.008 0.000 1.050 37 K CA 1.422 57.733 56.287 0.039 0.000 0.938 37 K CB -0.303 32.222 32.500 0.041 0.000 0.718 37 K HN 0.777 nan 8.250 nan 0.000 0.442 38 E N 0.404 120.594 120.200 -0.018 0.000 2.058 38 E HA -0.225 4.147 4.350 0.035 0.000 0.194 38 E C 2.057 178.587 176.600 -0.118 0.000 0.997 38 E CA 1.247 57.610 56.400 -0.062 0.000 0.801 38 E CB -0.222 29.442 29.700 -0.060 0.000 0.746 38 E HN 0.484 nan 8.360 nan 0.000 0.450 39 A N 1.257 124.028 122.820 -0.082 0.000 1.927 39 A HA -0.190 4.151 4.320 0.035 0.000 0.220 39 A C 1.988 179.542 177.584 -0.049 0.000 1.185 39 A CA 1.614 53.597 52.037 -0.089 0.000 0.639 39 A CB -0.469 18.503 19.000 -0.047 0.000 0.820 39 A HN 0.186 nan 8.150 nan 0.000 0.451 40 M N -0.610 119.000 119.600 0.017 0.000 2.631 40 M HA 0.125 4.627 4.480 0.035 0.000 0.241 40 M C -0.342 176.079 176.300 0.202 0.000 1.255 40 M CA 0.029 55.399 55.300 0.116 0.000 0.983 40 M CB -0.395 32.246 32.600 0.069 0.000 1.580 40 M HN 0.516 nan 8.290 nan 0.000 0.464 41 H N 0.744 119.812 119.070 -0.004 0.000 2.741 41 H HA -0.179 4.393 4.556 0.027 0.000 0.305 41 H C 0.019 175.351 175.328 0.006 0.000 1.169 41 H CA 0.478 56.526 56.048 0.001 0.000 1.144 41 H CB -1.845 27.918 29.762 0.001 0.000 1.397 41 H HN 0.658 nan 8.280 nan 0.000 0.409 42 N N -0.777 117.971 118.700 0.079 0.000 2.708 42 N HA -0.187 4.574 4.740 0.035 0.000 0.251 42 N C 1.044 176.590 175.510 0.060 0.000 1.123 42 N CA 1.360 54.444 53.050 0.056 0.000 0.739 42 N CB -0.411 38.101 38.487 0.042 0.000 1.113 42 N HN 0.552 nan 8.380 nan 0.000 0.561 43 K N -0.344 120.100 120.400 0.073 0.000 2.323 43 K HA 0.271 4.612 4.320 0.035 0.000 0.197 43 K C 0.928 177.541 176.600 0.022 0.000 1.043 43 K CA 0.723 57.041 56.287 0.051 0.000 0.997 43 K CB 0.681 33.215 32.500 0.057 0.000 0.807 43 K HN 0.356 nan 8.250 nan 0.000 0.497 44 A N 1.216 124.056 122.820 0.035 0.000 2.414 44 A HA 0.476 4.818 4.320 0.035 0.000 0.306 44 A C 0.494 178.107 177.584 0.048 0.000 1.054 44 A CA -0.696 51.355 52.037 0.022 0.000 0.724 44 A CB 1.308 20.344 19.000 0.061 0.000 1.267 44 A HN 0.206 nan 8.150 nan 0.000 0.418 45 R N 0.846 121.373 120.500 0.044 0.000 2.365 45 R HA 0.487 4.848 4.340 0.035 0.000 0.223 45 R C -0.618 175.746 176.300 0.106 0.000 0.899 45 R CA 0.160 56.300 56.100 0.068 0.000 1.059 45 R CB 0.140 30.475 30.300 0.057 0.000 1.086 45 R HN 0.448 nan 8.270 nan 0.000 0.522 46 L N 0.409 121.705 121.223 0.121 0.000 2.493 46 L HA 0.506 4.868 4.340 0.035 0.000 0.265 46 L C -2.006 174.982 176.870 0.195 0.000 0.954 46 L CA -0.886 54.046 54.840 0.153 0.000 0.844 46 L CB 2.270 44.401 42.059 0.120 0.000 1.302 46 L HN 0.091 nan 8.230 nan 0.000 0.405 47 F N 5.139 125.126 119.950 0.062 0.000 2.902 47 F HA 0.827 5.372 4.527 0.031 0.000 0.368 47 F C -0.774 175.037 175.800 0.020 0.000 1.202 47 F CA -0.054 57.974 58.000 0.047 0.000 1.109 47 F CB 1.132 40.159 39.000 0.045 0.000 1.418 47 F HN 0.685 nan 8.300 nan 0.000 0.527 48 A N 5.114 127.812 122.820 -0.204 0.000 2.498 48 A HA 0.802 5.143 4.320 0.035 0.000 0.298 48 A C -1.398 176.024 177.584 -0.270 0.000 1.075 48 A CA -0.967 50.959 52.037 -0.186 0.000 0.714 48 A CB 1.780 20.624 19.000 -0.259 0.000 1.299 48 A HN 0.677 nan 8.150 nan 0.000 0.407 49 R N 2.016 122.378 120.500 -0.230 0.000 2.255 49 R HA 0.574 4.936 4.340 0.035 0.000 0.326 49 R C -1.015 175.062 176.300 -0.371 0.000 0.986 49 R CA -0.517 55.422 56.100 -0.268 0.000 0.847 49 R CB 0.643 30.852 30.300 -0.152 0.000 1.111 49 R HN 0.732 nan 8.270 nan 0.000 0.452 50 M N 3.397 122.624 119.600 -0.623 0.000 2.404 50 M HA 0.352 4.853 4.480 0.035 0.000 0.338 50 M C -0.593 175.349 176.300 -0.596 0.000 1.150 50 M CA -0.563 54.300 55.300 -0.728 0.000 1.016 50 M CB 1.646 33.435 32.600 -1.351 0.000 1.672 50 M HN 0.445 nan 8.290 nan 0.000 0.448 51 K N 2.605 122.796 120.400 -0.349 0.000 2.502 51 K HA 0.559 4.900 4.320 0.035 0.000 0.254 51 K C -1.869 174.656 176.600 -0.126 0.000 0.947 51 K CA -0.606 55.562 56.287 -0.199 0.000 0.834 51 K CB 1.234 33.657 32.500 -0.128 0.000 1.112 51 K HN 0.489 nan 8.250 nan 0.000 0.427 52 L N 6.949 128.140 121.223 -0.053 0.000 2.277 52 L HA 0.427 4.788 4.340 0.035 0.000 0.284 52 L C -2.304 174.571 176.870 0.008 0.000 1.028 52 L CA -2.091 52.753 54.840 0.006 0.000 0.835 52 L CB 1.099 43.208 42.059 0.084 0.000 1.215 52 L HN 0.577 nan 8.230 nan 0.000 0.425 53 P HA 0.091 nan 4.420 nan 0.000 0.269 53 P C -2.507 174.799 177.300 0.010 0.000 1.217 53 P CA -1.096 62.005 63.100 0.001 0.000 0.783 53 P CB -0.221 31.477 31.700 -0.004 0.000 0.898 54 P HA -0.011 nan 4.420 nan 0.000 0.260 54 P C 0.995 178.301 177.300 0.010 0.000 1.172 54 P CA 1.805 64.912 63.100 0.011 0.000 0.760 54 P CB -0.260 31.445 31.700 0.008 0.000 0.773 55 G N 1.959 110.767 108.800 0.013 0.000 2.213 55 G HA2 -0.224 3.757 3.960 0.035 0.000 0.236 55 G HA3 -0.224 3.757 3.960 0.035 0.000 0.236 55 G C 0.364 175.272 174.900 0.014 0.000 0.991 55 G CA 0.247 45.355 45.100 0.012 0.000 0.629 55 G HN 0.774 nan 8.290 nan 0.000 0.517 56 S N -0.213 115.498 115.700 0.018 0.000 2.693 56 S HA 0.865 5.356 4.470 0.035 0.000 0.276 56 S C 0.025 174.644 174.600 0.032 0.000 1.192 56 S CA 0.694 58.906 58.200 0.020 0.000 0.994 56 S CB 2.251 65.460 63.200 0.015 0.000 1.012 56 S HN 2.010 nan 8.310 nan 0.000 0.550 57 S N -0.364 115.356 115.700 0.035 0.000 2.570 57 S HA 0.605 5.096 4.470 0.035 0.000 0.270 57 S C -1.162 173.472 174.600 0.058 0.000 1.149 57 S CA -0.892 57.337 58.200 0.049 0.000 0.837 57 S CB 0.895 64.117 63.200 0.036 0.000 1.124 57 S HN 0.795 nan 8.310 nan 0.000 0.465 58 V N 2.195 122.163 119.914 0.090 0.000 2.432 58 V HA 0.656 4.797 4.120 0.035 0.000 0.275 58 V C 1.321 177.486 176.094 0.118 0.000 1.043 58 V CA 0.123 62.485 62.300 0.104 0.000 0.925 58 V CB 0.931 32.854 31.823 0.167 0.000 0.985 58 V HN 1.153 nan 8.190 nan 0.000 0.466 59 G N 3.173 112.034 108.800 0.102 0.000 2.599 59 G HA2 0.418 4.399 3.960 0.035 0.000 0.264 59 G HA3 0.418 4.399 3.960 0.035 0.000 0.264 59 G C -0.481 174.544 174.900 0.208 0.000 1.200 59 G CA -0.636 44.523 45.100 0.099 0.000 0.896 59 G HN 0.656 nan 8.290 nan 0.000 0.536 60 L N 2.261 123.548 121.223 0.107 0.000 2.513 60 L HA 0.288 4.649 4.340 0.035 0.000 0.272 60 L C 0.313 177.300 176.870 0.194 0.000 1.187 60 L CA 0.243 55.139 54.840 0.093 0.000 0.895 60 L CB -0.248 41.784 42.059 -0.046 0.000 1.147 60 L HN 0.790 nan 8.230 nan 0.000 0.483 61 H N 3.048 122.161 119.070 0.073 0.000 3.017 61 H HA 0.442 5.017 4.556 0.033 0.000 0.346 61 H C -1.618 173.690 175.328 -0.032 0.000 1.286 61 H CA -1.207 54.846 56.048 0.008 0.000 1.120 61 H CB 1.101 30.855 29.762 -0.014 0.000 1.860 61 H HN 0.574 nan 8.280 nan 0.000 0.542 62 K N 0.924 121.246 120.400 -0.130 0.000 2.123 62 K HA 0.289 4.630 4.320 0.035 0.000 0.259 62 K C -1.093 175.313 176.600 -0.322 0.000 0.960 62 K CA -0.644 55.528 56.287 -0.191 0.000 0.872 62 K CB 1.011 33.462 32.500 -0.081 0.000 1.079 62 K HN 0.628 nan 8.250 nan 0.000 0.440 63 H N 2.750 121.755 119.070 -0.108 0.000 2.481 63 H HA 0.225 4.800 4.556 0.031 0.000 0.333 63 H C -0.800 174.502 175.328 -0.044 0.000 1.066 63 H CA -0.572 55.436 56.048 -0.067 0.000 1.209 63 H CB 1.697 31.371 29.762 -0.147 0.000 1.445 63 H HN 0.681 nan 8.280 nan 0.000 0.488 64 E N 0.737 120.986 120.200 0.081 0.000 2.275 64 E HA 0.454 4.825 4.350 0.035 0.000 0.270 64 E C 0.243 176.884 176.600 0.067 0.000 0.882 64 E CA -1.239 55.195 56.400 0.057 0.000 0.758 64 E CB 2.377 32.094 29.700 0.029 0.000 1.195 64 E HN 0.723 nan 8.360 nan 0.000 0.419 65 G N 2.455 111.295 108.800 0.068 0.000 2.143 65 G HA2 -0.310 3.672 3.960 0.035 0.000 0.248 65 G HA3 -0.310 3.672 3.960 0.035 0.000 0.248 65 G C -0.125 174.820 174.900 0.076 0.000 0.991 65 G CA 0.906 46.048 45.100 0.069 0.000 0.689 65 G HN 0.840 nan 8.290 nan 0.000 0.522 66 E N -1.376 118.876 120.200 0.087 0.000 2.439 66 E HA 0.743 5.114 4.350 0.035 0.000 0.279 66 E C -0.679 175.958 176.600 0.062 0.000 1.077 66 E CA -1.258 55.163 56.400 0.034 0.000 0.849 66 E CB 1.214 30.909 29.700 -0.008 0.000 1.408 66 E HN 0.945 nan 8.360 nan 0.000 0.457 67 F N -1.025 118.858 119.950 -0.112 0.000 2.613 67 F HA 0.763 5.308 4.527 0.030 0.000 0.314 67 F C -0.940 174.662 175.800 -0.331 0.000 1.075 67 F CA -0.969 56.863 58.000 -0.280 0.000 0.945 67 F CB 2.144 40.984 39.000 -0.268 0.000 1.310 67 F HN 0.538 nan 8.300 nan 0.000 0.467 68 E N 2.106 122.098 120.200 -0.347 0.000 2.266 68 E HA 0.672 5.044 4.350 0.035 0.000 0.268 68 E C -1.660 174.844 176.600 -0.161 0.000 0.879 68 E CA -0.910 55.313 56.400 -0.296 0.000 0.762 68 E CB 2.293 31.737 29.700 -0.427 0.000 1.199 68 E HN 0.731 nan 8.360 nan 0.000 0.422 69 I N 3.879 124.468 120.570 0.033 0.000 2.406 69 I HA 0.306 4.497 4.170 0.035 0.000 0.290 69 I C -0.888 175.352 176.117 0.205 0.000 0.999 69 I CA -0.698 60.684 61.300 0.136 0.000 1.124 69 I CB 1.232 39.405 38.000 0.287 0.000 1.289 69 I HN 0.480 nan 8.210 nan 0.000 0.441 70 Y N 4.738 125.051 120.300 0.023 0.000 2.342 70 Y HA 0.357 4.928 4.550 0.036 0.000 0.334 70 Y C -0.714 175.202 175.900 0.027 0.000 1.067 70 Y CA -1.049 57.056 58.100 0.007 0.000 1.128 70 Y CB 1.852 40.156 38.460 -0.260 0.000 1.200 70 Y HN 0.455 nan 8.280 nan 0.000 0.464 71 Y N 4.610 125.005 120.300 0.159 0.000 2.334 71 Y HA 0.371 4.941 4.550 0.034 0.000 0.336 71 Y C -0.711 175.246 175.900 0.094 0.000 0.960 71 Y CA -1.236 56.914 58.100 0.082 0.000 1.164 71 Y CB 0.498 38.995 38.460 0.062 0.000 1.155 71 Y HN 0.401 nan 8.280 nan 0.000 0.478 72 I N 8.179 128.518 120.570 -0.385 0.000 2.452 72 I HA -0.012 4.180 4.170 0.035 0.000 0.287 72 I C 0.635 176.661 176.117 -0.151 0.000 1.079 72 I CA 0.421 61.609 61.300 -0.188 0.000 1.387 72 I CB 0.757 38.617 38.000 -0.234 0.000 1.404 72 I HN 0.892 nan 8.210 nan 0.000 0.522 73 L N 6.391 127.660 121.223 0.076 0.000 2.316 73 L HA 0.271 4.633 4.340 0.035 0.000 0.207 73 L C 0.382 177.293 176.870 0.068 0.000 1.070 73 L CA 0.768 55.686 54.840 0.130 0.000 0.820 73 L CB 0.147 42.289 42.059 0.139 0.000 0.992 73 L HN 0.400 nan 8.230 nan 0.000 0.466 74 L N -1.457 119.794 121.223 0.046 0.000 2.506 74 L HA 0.662 5.023 4.340 0.035 0.000 0.257 74 L C 0.000 176.886 176.870 0.026 0.000 0.964 74 L CA -0.454 54.404 54.840 0.030 0.000 0.836 74 L CB 2.046 44.121 42.059 0.027 0.000 1.384 74 L HN 0.146 nan 8.230 nan 0.000 0.410 75 G N 1.805 110.614 108.800 0.015 0.000 2.632 75 G HA2 -0.127 3.854 3.960 0.035 0.000 0.224 75 G HA3 -0.127 3.854 3.960 0.035 0.000 0.224 75 G C -0.883 174.019 174.900 0.004 0.000 1.341 75 G CA -0.360 44.748 45.100 0.014 0.000 0.880 75 G HN 0.651 nan 8.290 nan 0.000 0.566 76 E N -1.113 119.091 120.200 0.007 0.000 2.408 76 E HA 0.669 5.041 4.350 0.035 0.000 0.275 76 E C 0.291 176.895 176.600 0.008 0.000 0.935 76 E CA -0.273 56.128 56.400 0.001 0.000 0.775 76 E CB 2.064 31.766 29.700 0.003 0.000 1.277 76 E HN 1.570 nan 8.360 nan 0.000 0.455 77 G N -0.342 108.461 108.800 0.006 0.000 2.348 77 G HA2 0.413 4.394 3.960 0.035 0.000 0.296 77 G HA3 0.413 4.394 3.960 0.035 0.000 0.296 77 G C -1.751 173.168 174.900 0.032 0.000 1.258 77 G CA -0.518 44.593 45.100 0.017 0.000 0.868 77 G HN 0.328 nan 8.290 nan 0.000 0.488 78 V N 0.604 120.549 119.914 0.053 0.000 2.525 78 V HA 0.576 4.717 4.120 0.035 0.000 0.299 78 V C -1.248 174.933 176.094 0.146 0.000 1.034 78 V CA -0.572 61.779 62.300 0.085 0.000 0.863 78 V CB 1.513 33.373 31.823 0.063 0.000 0.999 78 V HN 0.734 nan 8.190 nan 0.000 0.423 79 F N 4.462 124.411 119.950 -0.002 0.000 2.410 79 F HA 0.605 5.151 4.527 0.033 0.000 0.349 79 F C -0.102 175.730 175.800 0.054 0.000 1.117 79 F CA -0.485 57.524 58.000 0.015 0.000 1.104 79 F CB 0.858 39.851 39.000 -0.011 0.000 1.122 79 F HN 0.667 nan 8.300 nan 0.000 0.483 80 H N 5.362 124.084 119.070 -0.580 0.000 2.476 80 H HA 0.395 4.971 4.556 0.034 0.000 0.328 80 H C -1.287 173.548 175.328 -0.822 0.000 1.073 80 H CA -0.282 55.464 56.048 -0.504 0.000 1.229 80 H CB 0.727 30.337 29.762 -0.254 0.000 1.432 80 H HN 0.724 nan 8.280 nan 0.000 0.477 81 D N 3.750 123.637 120.400 -0.855 0.000 2.717 81 D HA 0.051 4.712 4.640 0.035 0.000 0.223 81 D C -0.632 175.436 176.300 -0.387 0.000 1.240 81 D CA -0.537 53.139 54.000 -0.540 0.000 0.801 81 D CB 1.375 41.877 40.800 -0.497 0.000 1.556 81 D HN 0.789 nan 8.370 nan 0.000 0.462 82 N N 1.851 120.415 118.700 -0.226 0.000 2.716 82 N HA -0.220 4.542 4.740 0.035 0.000 0.250 82 N C 0.760 176.157 175.510 -0.188 0.000 1.033 82 N CA 2.521 55.481 53.050 -0.149 0.000 0.727 82 N CB -1.232 37.199 38.487 -0.093 0.000 0.950 82 N HN 0.939 nan 8.380 nan 0.000 0.541 83 G N -3.028 105.613 108.800 -0.265 0.000 2.148 83 G HA2 -0.022 3.960 3.960 0.035 0.000 0.254 83 G HA3 -0.022 3.960 3.960 0.035 0.000 0.254 83 G C 0.056 174.775 174.900 -0.300 0.000 0.981 83 G CA 1.231 46.227 45.100 -0.172 0.000 0.670 83 G HN 1.132 nan 8.290 nan 0.000 0.528 84 K N 0.247 120.307 120.400 -0.567 0.000 2.378 84 K HA 0.682 5.023 4.320 0.035 0.000 0.252 84 K C -0.621 175.750 176.600 -0.381 0.000 0.931 84 K CA -0.412 55.675 56.287 -0.333 0.000 0.794 84 K CB 1.244 33.633 32.500 -0.185 0.000 1.181 84 K HN 0.140 nan 8.250 nan 0.000 0.425 85 D N 1.354 121.682 120.400 -0.121 0.000 2.225 85 D HA 0.480 5.141 4.640 0.035 0.000 0.248 85 D C -0.754 175.545 176.300 -0.003 0.000 1.096 85 D CA -0.360 53.625 54.000 -0.024 0.000 0.863 85 D CB 1.816 42.650 40.800 0.057 0.000 1.156 85 D HN 0.204 nan 8.370 nan 0.000 0.450 86 V N 4.386 124.324 119.914 0.041 0.000 2.483 86 V HA 0.287 4.428 4.120 0.035 0.000 0.297 86 V C -2.328 173.819 176.094 0.088 0.000 1.027 86 V CA -1.735 60.608 62.300 0.071 0.000 0.855 86 V CB 2.254 34.149 31.823 0.120 0.000 0.995 86 V HN 0.372 nan 8.190 nan 0.000 0.424 87 P HA 0.396 nan 4.420 nan 0.000 0.271 87 P C -0.933 176.383 177.300 0.027 0.000 1.216 87 P CA -0.005 63.119 63.100 0.040 0.000 0.771 87 P CB 0.779 32.492 31.700 0.023 0.000 0.864 88 I N 0.068 120.646 120.570 0.013 0.000 3.002 88 I HA 0.830 5.021 4.170 0.035 0.000 0.310 88 I C -0.281 175.811 176.117 -0.042 0.000 1.087 88 I CA -1.214 60.069 61.300 -0.029 0.000 1.017 88 I CB 2.324 40.287 38.000 -0.061 0.000 1.226 88 I HN 0.380 nan 8.210 nan 0.000 0.443 89 K N 2.291 122.649 120.400 -0.070 0.000 2.548 89 K HA 0.870 5.211 4.320 0.035 0.000 0.282 89 K C -1.004 175.532 176.600 -0.106 0.000 1.006 89 K CA -1.026 55.223 56.287 -0.064 0.000 0.892 89 K CB 1.371 33.847 32.500 -0.040 0.000 1.499 89 K HN 0.999 nan 8.250 nan 0.000 0.433 90 A N 0.247 123.019 122.820 -0.080 0.000 2.600 90 A HA 0.320 4.661 4.320 0.035 0.000 0.244 90 A C 1.315 178.814 177.584 -0.141 0.000 1.016 90 A CA 1.552 53.532 52.037 -0.095 0.000 0.778 90 A CB -1.520 17.466 19.000 -0.024 0.000 0.920 90 A HN 1.608 nan 8.150 nan 0.000 0.513 91 G N 2.120 110.742 108.800 -0.297 0.000 2.213 91 G HA2 -0.181 3.800 3.960 0.035 0.000 0.236 91 G HA3 -0.181 3.800 3.960 0.035 0.000 0.236 91 G C -0.083 174.573 174.900 -0.407 0.000 0.991 91 G CA 0.284 45.211 45.100 -0.290 0.000 0.629 91 G HN 0.852 nan 8.290 nan 0.000 0.517 92 D N 0.598 120.762 120.400 -0.395 0.000 2.345 92 D HA 0.506 5.167 4.640 0.035 0.000 0.247 92 D C 0.417 176.504 176.300 -0.356 0.000 1.108 92 D CA -0.009 53.817 54.000 -0.289 0.000 0.894 92 D CB 1.929 42.604 40.800 -0.208 0.000 1.203 92 D HN 0.164 nan 8.370 nan 0.000 0.430 93 V N 2.354 122.162 119.914 -0.178 0.000 2.394 93 V HA 0.253 4.394 4.120 0.035 0.000 0.282 93 V C -0.024 175.982 176.094 -0.147 0.000 1.031 93 V CA -0.655 61.601 62.300 -0.074 0.000 0.881 93 V CB 1.393 33.253 31.823 0.061 0.000 0.982 93 V HN 0.670 nan 8.190 nan 0.000 0.451 94 C N 5.712 124.866 119.300 -0.243 0.000 2.298 94 C HA 0.560 5.041 4.460 0.035 0.000 0.323 94 C C -0.259 174.581 174.990 -0.250 0.000 1.284 94 C CA -0.863 57.819 59.018 -0.560 0.000 1.577 94 C CB 0.062 26.918 27.740 -1.473 0.000 2.249 94 C HN 0.759 nan 8.230 nan 0.000 0.497 95 F N 2.655 122.498 119.950 -0.179 0.000 2.426 95 F HA 0.547 5.092 4.527 0.031 0.000 0.348 95 F C 0.229 176.056 175.800 0.045 0.000 1.124 95 F CA 0.105 58.079 58.000 -0.043 0.000 1.008 95 F CB 1.206 40.188 39.000 -0.030 0.000 1.139 95 F HN 0.537 nan 8.300 nan 0.000 0.452 96 T N 5.721 119.906 114.554 -0.614 0.000 2.786 96 T HA 0.206 4.578 4.350 0.035 0.000 0.283 96 T C -0.841 173.423 174.700 -0.727 0.000 0.992 96 T CA -0.542 61.256 62.100 -0.504 0.000 0.954 96 T CB 1.020 69.603 68.868 -0.475 0.000 0.934 96 T HN 0.480 nan 8.240 nan 0.000 0.440 97 D N 1.257 121.369 120.400 -0.480 0.000 2.388 97 D HA 0.273 4.934 4.640 0.035 0.000 0.254 97 D C 0.311 176.538 176.300 -0.121 0.000 1.111 97 D CA -0.357 53.461 54.000 -0.303 0.000 0.993 97 D CB 1.576 42.339 40.800 -0.062 0.000 1.118 97 D HN 0.411 nan 8.370 nan 0.000 0.502 98 S N -0.722 114.974 115.700 -0.006 0.000 2.546 98 S HA 0.374 4.865 4.470 0.035 0.000 0.290 98 S C 1.147 175.751 174.600 0.006 0.000 1.290 98 S CA 0.980 59.201 58.200 0.035 0.000 1.069 98 S CB -0.015 63.233 63.200 0.079 0.000 0.846 98 S HN 0.675 nan 8.310 nan 0.000 0.495 99 G N 3.634 112.438 108.800 0.006 0.000 2.241 99 G HA2 -0.193 3.788 3.960 0.035 0.000 0.244 99 G HA3 -0.193 3.788 3.960 0.035 0.000 0.244 99 G C -0.115 174.767 174.900 -0.031 0.000 0.998 99 G CA 0.293 45.389 45.100 -0.007 0.000 0.621 99 G HN 0.706 nan 8.290 nan 0.000 0.519 100 E N 0.592 120.758 120.200 -0.058 0.000 2.318 100 E HA 0.617 4.988 4.350 0.035 0.000 0.265 100 E C -0.361 176.165 176.600 -0.124 0.000 1.069 100 E CA -0.148 56.199 56.400 -0.087 0.000 0.893 100 E CB 1.305 30.937 29.700 -0.114 0.000 1.076 100 E HN 0.182 nan 8.360 nan 0.000 0.414 101 S N 0.441 116.074 115.700 -0.113 0.000 2.537 101 S HA 0.411 4.902 4.470 0.035 0.000 0.301 101 S C -0.701 173.848 174.600 -0.086 0.000 1.092 101 S CA -0.849 57.272 58.200 -0.133 0.000 1.048 101 S CB 0.902 64.063 63.200 -0.065 0.000 1.053 101 S HN 0.601 nan 8.310 nan 0.000 0.501 102 H N -1.235 117.689 119.070 -0.243 0.000 2.977 102 H HA 0.854 5.432 4.556 0.037 0.000 0.350 102 H C -1.036 174.208 175.328 -0.141 0.000 1.238 102 H CA -1.141 54.771 56.048 -0.227 0.000 1.124 102 H CB 1.573 31.172 29.762 -0.271 0.000 1.866 102 H HN 0.655 nan 8.280 nan 0.000 0.550 103 S N 0.935 116.618 115.700 -0.028 0.000 2.615 103 S HA 0.591 5.082 4.470 0.035 0.000 0.269 103 S C -1.365 173.260 174.600 0.042 0.000 1.161 103 S CA -0.871 57.344 58.200 0.024 0.000 0.817 103 S CB 2.133 65.334 63.200 0.002 0.000 1.131 103 S HN 0.858 nan 8.310 nan 0.000 0.467 104 I N 0.278 120.906 120.570 0.096 0.000 2.680 104 I HA 0.579 4.770 4.170 0.035 0.000 0.291 104 I C -1.633 174.522 176.117 0.064 0.000 1.244 104 I CA -0.226 61.136 61.300 0.103 0.000 1.042 104 I CB 1.959 39.991 38.000 0.053 0.000 1.277 104 I HN 0.976 nan 8.210 nan 0.000 0.423 105 E N 5.305 125.538 120.200 0.054 0.000 2.248 105 E HA 0.309 4.680 4.350 0.035 0.000 0.267 105 E C -1.255 175.369 176.600 0.040 0.000 0.877 105 E CA -0.857 55.570 56.400 0.045 0.000 0.759 105 E CB 1.458 31.178 29.700 0.033 0.000 1.182 105 E HN 0.553 nan 8.360 nan 0.000 0.418 106 N N 2.492 121.218 118.700 0.043 0.000 2.415 106 N HA 0.023 4.784 4.740 0.035 0.000 0.250 106 N C 0.057 175.583 175.510 0.026 0.000 1.127 106 N CA 0.123 53.195 53.050 0.037 0.000 0.945 106 N CB 0.829 39.341 38.487 0.042 0.000 1.196 106 N HN 0.513 nan 8.380 nan 0.000 0.499 107 T N -0.264 114.304 114.554 0.023 0.000 3.163 107 T HA 0.336 4.707 4.350 0.035 0.000 0.252 107 T C 0.873 175.582 174.700 0.015 0.000 1.056 107 T CA -0.389 61.722 62.100 0.018 0.000 0.947 107 T CB 0.079 68.959 68.868 0.019 0.000 1.016 107 T HN 0.298 nan 8.240 nan 0.000 0.554 108 G N 0.516 109.325 108.800 0.015 0.000 2.795 108 G HA2 0.439 4.420 3.960 0.035 0.000 0.267 108 G HA3 0.439 4.420 3.960 0.035 0.000 0.267 108 G C 0.207 175.113 174.900 0.011 0.000 1.362 108 G CA -0.857 44.250 45.100 0.012 0.000 1.048 108 G HN 0.218 nan 8.290 nan 0.000 0.547 109 N N -0.271 118.434 118.700 0.009 0.000 2.203 109 N HA 0.098 4.859 4.740 0.035 0.000 0.207 109 N C 0.205 175.719 175.510 0.007 0.000 1.130 109 N CA 0.266 53.321 53.050 0.007 0.000 0.861 109 N CB 1.043 39.533 38.487 0.006 0.000 1.005 109 N HN 0.608 nan 8.380 nan 0.000 0.507 110 T N -2.251 112.308 114.554 0.008 0.000 2.907 110 T HA 0.331 4.702 4.350 0.035 0.000 0.290 110 T C -0.578 174.128 174.700 0.010 0.000 1.066 110 T CA -0.840 61.265 62.100 0.008 0.000 1.012 110 T CB 1.831 70.704 68.868 0.007 0.000 1.184 110 T HN -0.235 nan 8.240 nan 0.000 0.522 111 D N 1.105 121.509 120.400 0.007 0.000 2.455 111 D HA 0.231 4.892 4.640 0.035 0.000 0.241 111 D C -0.316 175.995 176.300 0.019 0.000 1.138 111 D CA -0.145 53.859 54.000 0.008 0.000 0.877 111 D CB 0.610 41.407 40.800 -0.004 0.000 1.187 111 D HN 0.482 nan 8.370 nan 0.000 0.451 112 L N 2.626 123.870 121.223 0.036 0.000 2.257 112 L HA 0.247 4.608 4.340 0.035 0.000 0.290 112 L C -0.179 176.744 176.870 0.089 0.000 1.044 112 L CA 0.000 54.884 54.840 0.073 0.000 0.810 112 L CB 0.537 42.656 42.059 0.100 0.000 1.193 112 L HN 0.225 nan 8.230 nan 0.000 0.425 113 E N 5.561 125.807 120.200 0.077 0.000 2.227 113 E HA 0.649 5.020 4.350 0.035 0.000 0.268 113 E C -1.457 175.217 176.600 0.122 0.000 0.907 113 E CA -0.584 55.816 56.400 -0.001 0.000 0.786 113 E CB 2.242 31.916 29.700 -0.044 0.000 1.191 113 E HN 0.532 nan 8.360 nan 0.000 0.411 114 F N -0.995 118.885 119.950 -0.117 0.000 2.693 114 F HA 0.496 5.043 4.527 0.033 0.000 0.309 114 F C -1.757 173.970 175.800 -0.122 0.000 1.129 114 F CA -1.448 56.482 58.000 -0.117 0.000 0.948 114 F CB 0.607 39.480 39.000 -0.211 0.000 1.315 114 F HN 0.217 nan 8.300 nan 0.000 0.447 115 L N 2.566 123.861 121.223 0.120 0.000 2.326 115 L HA 0.797 5.158 4.340 0.035 0.000 0.278 115 L C -0.210 176.713 176.870 0.088 0.000 1.092 115 L CA -0.407 54.412 54.840 -0.036 0.000 0.810 115 L CB 1.224 43.258 42.059 -0.041 0.000 1.153 115 L HN 0.945 nan 8.230 nan 0.000 0.439 116 A N 4.415 127.203 122.820 -0.054 0.000 2.343 116 A HA 0.797 5.138 4.320 0.035 0.000 0.308 116 A C -1.436 176.122 177.584 -0.043 0.000 1.092 116 A CA -0.514 51.614 52.037 0.151 0.000 0.751 116 A CB 1.355 20.495 19.000 0.234 0.000 1.203 116 A HN 0.399 nan 8.150 nan 0.000 0.452 117 V N 3.743 123.677 119.914 0.033 0.000 2.525 117 V HA 0.431 4.572 4.120 0.035 0.000 0.299 117 V C -0.544 175.549 176.094 -0.002 0.000 1.034 117 V CA -0.196 62.108 62.300 0.006 0.000 0.863 117 V CB 1.463 33.317 31.823 0.053 0.000 0.999 117 V HN 0.775 nan 8.190 nan 0.000 0.423 118 I N 5.662 126.219 120.570 -0.022 0.000 2.339 118 I HA 0.519 4.710 4.170 0.035 0.000 0.290 118 I C -0.591 175.395 176.117 -0.218 0.000 0.994 118 I CA -0.338 60.878 61.300 -0.140 0.000 1.191 118 I CB 1.620 39.596 38.000 -0.040 0.000 1.343 118 I HN 0.434 nan 8.210 nan 0.000 0.458 119 I N 6.747 126.995 120.570 -0.536 0.000 2.433 119 I HA 0.353 4.544 4.170 0.035 0.000 0.292 119 I C -0.219 175.602 176.117 -0.493 0.000 1.001 119 I CA -0.749 60.209 61.300 -0.570 0.000 1.119 119 I CB 1.790 39.279 38.000 -0.850 0.000 1.289 119 I HN 0.325 nan 8.210 nan 0.000 0.438 120 L N 7.116 128.227 121.223 -0.186 0.000 2.380 120 L HA 0.426 4.788 4.340 0.035 0.000 0.273 120 L C 0.166 177.049 176.870 0.022 0.000 1.138 120 L CA -0.286 54.518 54.840 -0.060 0.000 0.832 120 L CB 0.346 42.401 42.059 -0.007 0.000 1.124 120 L HN 0.542 nan 8.230 nan 0.000 0.454 121 L N 0.000 121.264 121.223 0.068 0.000 2.949 121 L HA 0.000 4.361 4.340 0.035 0.000 0.249 121 L CA 0.000 54.912 54.840 0.121 0.000 0.813 121 L CB 0.000 42.116 42.059 0.096 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502