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 2qsj_1_B DATA FIRST_RESID 1 DATA SEQUENCE LTVVLIVDDH HLIRAGAKNL LEGAFSGMRV EGAETVSDAL AFLEADNTVD DATA SEQUENCE LILLDVXXXX XXAIDGLVRL KRFDPSNAVA LISGEXXHEL IRAALEAGAD DATA SEQUENCE GFIPKSADPQ VLIHAVSLIL EGEIFLPRSY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.846 54.840 0.011 0.000 0.813 1 L CB 0.000 42.066 42.059 0.012 0.000 0.961 2 T N 3.670 118.220 114.554 -0.007 0.000 2.806 2 T HA 0.665 5.015 4.350 -0.000 0.000 0.290 2 T C -0.451 174.226 174.700 -0.037 0.000 0.966 2 T CA -0.292 61.790 62.100 -0.030 0.000 1.060 2 T CB 1.230 70.062 68.868 -0.061 0.000 0.927 2 T HN 0.304 nan 8.240 nan 0.000 0.485 3 V N 4.569 124.467 119.914 -0.027 0.000 2.384 3 V HA 0.437 4.556 4.120 -0.000 0.000 0.287 3 V C -0.180 175.898 176.094 -0.027 0.000 1.020 3 V CA -0.726 61.567 62.300 -0.011 0.000 0.850 3 V CB 1.727 33.570 31.823 0.033 0.000 0.987 3 V HN 0.672 nan 8.190 nan 0.000 0.436 4 V N 6.148 126.034 119.914 -0.048 0.000 2.417 4 V HA 0.453 4.572 4.120 -0.000 0.000 0.291 4 V C -0.380 175.693 176.094 -0.035 0.000 1.024 4 V CA -0.634 61.629 62.300 -0.061 0.000 0.861 4 V CB 1.749 33.501 31.823 -0.119 0.000 0.985 4 V HN 0.671 nan 8.190 nan 0.000 0.436 5 L N 6.561 127.774 121.223 -0.016 0.000 2.264 5 L HA 0.601 4.941 4.340 -0.000 0.000 0.289 5 L C -0.415 176.425 176.870 -0.049 0.000 1.044 5 L CA 0.089 54.913 54.840 -0.026 0.000 0.807 5 L CB 1.048 43.121 42.059 0.024 0.000 1.192 5 L HN 0.692 nan 8.230 nan 0.000 0.425 6 I N 5.995 126.524 120.570 -0.068 0.000 2.312 6 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 6 I C -0.938 175.138 176.117 -0.069 0.000 1.008 6 I CA -0.621 60.640 61.300 -0.064 0.000 1.226 6 I CB 1.171 39.133 38.000 -0.062 0.000 1.371 6 I HN 0.367 nan 8.210 nan 0.000 0.468 7 V N 7.655 127.535 119.914 -0.056 0.000 2.304 7 V HA 0.432 4.552 4.120 -0.000 0.000 0.262 7 V C -0.271 175.799 176.094 -0.041 0.000 1.061 7 V CA -0.197 62.069 62.300 -0.055 0.000 0.872 7 V CB 0.231 32.027 31.823 -0.045 0.000 1.077 7 V HN 0.702 nan 8.190 nan 0.000 0.480 8 D N 2.836 123.210 120.400 -0.043 0.000 2.937 8 D HA 0.128 4.768 4.640 -0.000 0.000 0.215 8 D C -0.393 175.865 176.300 -0.070 0.000 1.274 8 D CA -0.360 53.633 54.000 -0.011 0.000 0.869 8 D CB 2.776 43.598 40.800 0.036 0.000 1.675 8 D HN 0.400 nan 8.370 nan 0.000 0.538 9 D N 1.247 121.532 120.400 -0.193 0.000 2.336 9 D HA 0.012 4.652 4.640 -0.000 0.000 0.229 9 D C -0.605 175.414 176.300 -0.468 0.000 1.061 9 D CA 0.471 54.259 54.000 -0.354 0.000 0.875 9 D CB -0.040 40.495 40.800 -0.442 0.000 0.904 9 D HN 0.327 nan 8.370 nan 0.000 0.525 10 H N -1.235 117.829 119.070 -0.009 0.000 2.708 10 H HA 0.186 4.742 4.556 -0.000 0.000 0.320 10 H C 0.704 176.038 175.328 0.010 0.000 0.991 10 H CA -0.619 55.431 56.048 0.004 0.000 1.243 10 H CB 1.339 31.091 29.762 -0.017 0.000 1.446 10 H HN -0.050 nan 8.280 nan 0.000 0.502 11 H N 3.345 122.438 119.070 0.039 0.000 2.289 11 H HA -0.179 4.376 4.556 -0.000 0.000 0.294 11 H C 1.241 176.581 175.328 0.020 0.000 1.095 11 H CA 2.122 58.176 56.048 0.010 0.000 1.256 11 H CB 0.051 29.812 29.762 -0.001 0.000 1.359 11 H HN 0.650 nan 8.280 nan 0.000 0.487 12 L N -0.293 120.786 121.223 -0.240 0.000 2.141 12 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 12 L C 2.360 179.114 176.870 -0.193 0.000 1.094 12 L CA 0.422 55.070 54.840 -0.320 0.000 0.763 12 L CB -0.243 41.745 42.059 -0.118 0.000 0.908 12 L HN 0.369 nan 8.230 nan 0.000 0.437 13 I N -0.100 120.419 120.570 -0.085 0.000 2.202 13 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 13 I C 2.666 178.738 176.117 -0.075 0.000 1.091 13 I CA 1.418 62.681 61.300 -0.061 0.000 1.368 13 I CB -0.985 37.011 38.000 -0.007 0.000 1.058 13 I HN 0.290 nan 8.210 nan 0.000 0.410 14 R N 0.856 121.316 120.500 -0.067 0.000 2.094 14 R HA -0.196 4.143 4.340 -0.000 0.000 0.239 14 R C 2.365 178.601 176.300 -0.106 0.000 1.137 14 R CA 1.945 58.001 56.100 -0.074 0.000 0.943 14 R CB -0.570 29.703 30.300 -0.045 0.000 0.850 14 R HN 0.387 nan 8.270 nan 0.000 0.433 15 A N 0.672 123.375 122.820 -0.194 0.000 1.930 15 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 15 A C 2.406 179.918 177.584 -0.121 0.000 1.175 15 A CA 1.653 53.587 52.037 -0.172 0.000 0.627 15 A CB -1.096 17.722 19.000 -0.303 0.000 0.815 15 A HN 0.498 nan 8.150 nan 0.000 0.443 16 G N -0.191 108.531 108.800 -0.131 0.000 2.491 16 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 16 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 16 G C 1.781 176.642 174.900 -0.064 0.000 1.180 16 G CA 1.700 46.748 45.100 -0.087 0.000 0.774 16 G HN 0.831 nan 8.290 nan 0.000 0.562 17 A N 0.612 123.393 122.820 -0.065 0.000 1.902 17 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 17 A C 2.228 179.786 177.584 -0.043 0.000 1.181 17 A CA 2.188 54.193 52.037 -0.054 0.000 0.623 17 A CB -0.429 18.535 19.000 -0.060 0.000 0.818 17 A HN 0.450 nan 8.150 nan 0.000 0.443 18 K N -0.301 120.071 120.400 -0.047 0.000 2.026 18 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 18 K C 1.661 178.251 176.600 -0.016 0.000 1.048 18 K CA 1.626 57.893 56.287 -0.033 0.000 0.929 18 K CB -0.278 32.202 32.500 -0.034 0.000 0.713 18 K HN 0.425 nan 8.250 nan 0.000 0.439 19 N N 1.400 120.087 118.700 -0.022 0.000 2.069 19 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 19 N C 1.860 177.369 175.510 -0.003 0.000 1.031 19 N CA 1.118 54.161 53.050 -0.012 0.000 0.852 19 N CB -0.492 37.983 38.487 -0.020 0.000 1.018 19 N HN 0.169 nan 8.380 nan 0.000 0.423 20 L N 1.273 122.491 121.223 -0.009 0.000 1.994 20 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 20 L C 2.132 179.029 176.870 0.045 0.000 1.071 20 L CA 1.393 56.234 54.840 0.001 0.000 0.745 20 L CB -0.633 41.417 42.059 -0.014 0.000 0.892 20 L HN 0.100 nan 8.230 nan 0.000 0.431 21 L N -0.897 120.364 121.223 0.063 0.000 2.027 21 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 21 L C 2.540 179.537 176.870 0.212 0.000 1.074 21 L CA 1.494 56.429 54.840 0.160 0.000 0.745 21 L CB -0.707 41.359 42.059 0.012 0.000 0.898 21 L HN 0.349 nan 8.230 nan 0.000 0.433 22 E N 0.140 120.395 120.200 0.091 0.000 2.153 22 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 22 E C 2.182 178.830 176.600 0.081 0.000 0.988 22 E CA 0.999 57.448 56.400 0.080 0.000 0.811 22 E CB -0.259 29.461 29.700 0.034 0.000 0.746 22 E HN 0.570 nan 8.360 nan 0.000 0.466 23 G N 0.955 109.788 108.800 0.055 0.000 2.422 23 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 23 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 23 G C 1.552 176.450 174.900 -0.003 0.000 1.140 23 G CA 0.794 45.906 45.100 0.020 0.000 0.775 23 G HN 0.334 nan 8.290 nan 0.000 0.545 24 A N -0.700 122.125 122.820 0.009 0.000 2.063 24 A HA 0.599 4.919 4.320 -0.000 0.000 0.211 24 A C 0.275 177.692 177.584 -0.279 0.000 1.177 24 A CA -0.023 51.912 52.037 -0.170 0.000 0.759 24 A CB 0.216 19.047 19.000 -0.282 0.000 0.857 24 A HN 0.186 nan 8.150 nan 0.000 0.468 25 F N -0.436 119.491 119.950 -0.039 0.000 2.507 25 F HA 0.324 4.851 4.527 -0.000 0.000 0.325 25 F C 1.543 177.332 175.800 -0.018 0.000 1.116 25 F CA -0.091 57.892 58.000 -0.028 0.000 0.930 25 F CB 2.099 41.081 39.000 -0.029 0.000 1.146 25 F HN 0.108 nan 8.300 nan 0.000 0.447 26 S N 1.612 117.398 115.700 0.144 0.000 2.371 26 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 26 S C 1.692 176.341 174.600 0.083 0.000 1.029 26 S CA 0.881 59.131 58.200 0.083 0.000 0.978 26 S CB -0.512 62.716 63.200 0.046 0.000 0.833 26 S HN 0.808 nan 8.310 nan 0.000 0.466 27 G N 1.209 110.066 108.800 0.096 0.000 3.424 27 G HA2 0.452 4.412 3.960 -0.000 0.000 0.263 27 G HA3 0.452 4.412 3.960 -0.000 0.000 0.263 27 G C -0.185 174.740 174.900 0.041 0.000 1.310 27 G CA -0.458 44.678 45.100 0.060 0.000 1.089 27 G HN 0.521 nan 8.290 nan 0.000 0.534 28 M N 0.567 120.195 119.600 0.046 0.000 2.383 28 M HA 0.554 5.033 4.480 -0.000 0.000 0.325 28 M C -0.703 175.596 176.300 -0.001 0.000 1.092 28 M CA -1.041 54.257 55.300 -0.003 0.000 0.961 28 M CB 2.055 34.625 32.600 -0.050 0.000 1.672 28 M HN 0.085 nan 8.290 nan 0.000 0.438 29 R N 3.900 124.390 120.500 -0.016 0.000 2.480 29 R HA 0.691 5.031 4.340 -0.000 0.000 0.306 29 R C -2.156 174.130 176.300 -0.023 0.000 0.958 29 R CA -0.585 55.511 56.100 -0.007 0.000 0.861 29 R CB 1.708 32.013 30.300 0.008 0.000 1.171 29 R HN 0.610 nan 8.270 nan 0.000 0.445 30 V N 4.360 124.258 119.914 -0.026 0.000 2.398 30 V HA 0.342 4.462 4.120 -0.000 0.000 0.286 30 V C -0.281 175.790 176.094 -0.039 0.000 1.026 30 V CA -0.535 61.740 62.300 -0.041 0.000 0.868 30 V CB 1.527 33.321 31.823 -0.048 0.000 0.982 30 V HN 0.853 nan 8.190 nan 0.000 0.443 31 E N 2.325 122.494 120.200 -0.051 0.000 2.281 31 E HA 0.754 5.103 4.350 -0.000 0.000 0.262 31 E C -0.061 176.460 176.600 -0.132 0.000 0.933 31 E CA -0.740 55.605 56.400 -0.092 0.000 0.809 31 E CB 2.367 32.009 29.700 -0.098 0.000 1.242 31 E HN 0.779 nan 8.360 nan 0.000 0.418 32 G N -0.295 108.397 108.800 -0.179 0.000 2.473 32 G HA2 0.684 4.643 3.960 -0.000 0.000 0.321 32 G HA3 0.684 4.643 3.960 -0.000 0.000 0.321 32 G C -1.441 173.315 174.900 -0.240 0.000 1.200 32 G CA -0.603 44.400 45.100 -0.163 0.000 0.963 32 G HN 0.489 nan 8.290 nan 0.000 0.483 33 A N 0.571 123.282 122.820 -0.181 0.000 2.486 33 A HA 0.665 4.984 4.320 -0.000 0.000 0.300 33 A C 0.494 178.009 177.584 -0.115 0.000 1.048 33 A CA -0.481 51.450 52.037 -0.176 0.000 0.696 33 A CB 1.465 20.362 19.000 -0.171 0.000 1.278 33 A HN 0.640 nan 8.150 nan 0.000 0.405 34 E N 0.338 120.476 120.200 -0.104 0.000 2.072 34 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 34 E C 0.716 177.263 176.600 -0.088 0.000 0.985 34 E CA 1.773 58.117 56.400 -0.094 0.000 0.801 34 E CB 0.040 29.688 29.700 -0.087 0.000 0.750 34 E HN 0.852 nan 8.360 nan 0.000 0.452 35 T N -3.843 110.665 114.554 -0.076 0.000 2.841 35 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 35 T C 0.984 175.651 174.700 -0.056 0.000 1.166 35 T CA -0.810 61.253 62.100 -0.062 0.000 1.007 35 T CB 1.594 70.428 68.868 -0.056 0.000 1.253 35 T HN -0.210 nan 8.240 nan 0.000 0.511 36 V N 1.251 121.137 119.914 -0.046 0.000 2.332 36 V HA -0.175 3.944 4.120 -0.000 0.000 0.248 36 V C 2.908 178.967 176.094 -0.059 0.000 1.055 36 V CA 2.519 64.792 62.300 -0.045 0.000 1.038 36 V CB -1.230 30.574 31.823 -0.033 0.000 0.651 36 V HN 1.010 nan 8.190 nan 0.000 0.450 37 S N -0.115 115.552 115.700 -0.054 0.000 2.365 37 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 37 S C 1.788 176.350 174.600 -0.063 0.000 1.039 37 S CA 1.855 60.019 58.200 -0.060 0.000 1.033 37 S CB -0.444 62.729 63.200 -0.045 0.000 0.887 37 S HN 0.644 nan 8.310 nan 0.000 0.447 38 D N 1.294 121.663 120.400 -0.053 0.000 2.144 38 D HA 0.024 4.664 4.640 -0.000 0.000 0.200 38 D C 2.152 178.435 176.300 -0.028 0.000 0.978 38 D CA 1.115 55.089 54.000 -0.043 0.000 0.833 38 D CB -0.442 40.322 40.800 -0.060 0.000 0.961 38 D HN 0.386 nan 8.370 nan 0.000 0.470 39 A N 0.774 123.568 122.820 -0.043 0.000 1.933 39 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 39 A C 2.384 179.951 177.584 -0.027 0.000 1.175 39 A CA 0.951 52.983 52.037 -0.008 0.000 0.628 39 A CB -0.735 18.249 19.000 -0.026 0.000 0.814 39 A HN 0.193 nan 8.150 nan 0.000 0.444 40 L N -0.950 120.191 121.223 -0.138 0.000 2.109 40 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 40 L C 3.075 179.758 176.870 -0.311 0.000 1.086 40 L CA 0.875 55.505 54.840 -0.350 0.000 0.760 40 L CB -0.484 41.347 42.059 -0.380 0.000 0.910 40 L HN 0.417 nan 8.230 nan 0.000 0.437 41 A N -0.065 122.676 122.820 -0.133 0.000 1.908 41 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 41 A C 2.182 179.776 177.584 0.017 0.000 1.181 41 A CA 1.746 53.749 52.037 -0.056 0.000 0.627 41 A CB -0.849 18.142 19.000 -0.014 0.000 0.818 41 A HN 0.415 nan 8.150 nan 0.000 0.445 42 F N 0.541 120.434 119.950 -0.094 0.000 2.146 42 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 42 F C 1.888 177.670 175.800 -0.030 0.000 1.096 42 F CA 1.573 59.542 58.000 -0.051 0.000 1.275 42 F CB -0.277 38.694 39.000 -0.048 0.000 1.008 42 F HN 0.135 nan 8.300 nan 0.000 0.480 43 L N -0.021 121.181 121.223 -0.035 0.000 2.056 43 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 43 L C 2.307 179.224 176.870 0.079 0.000 1.078 43 L CA 1.611 56.427 54.840 -0.039 0.000 0.749 43 L CB -0.859 41.233 42.059 0.054 0.000 0.901 43 L HN 0.149 nan 8.230 nan 0.000 0.433 44 E N 0.481 120.691 120.200 0.015 0.000 2.204 44 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 44 E C 2.106 178.755 176.600 0.082 0.000 0.990 44 E CA 1.015 57.539 56.400 0.208 0.000 0.821 44 E CB -0.171 29.582 29.700 0.087 0.000 0.750 44 E HN 0.485 nan 8.360 nan 0.000 0.477 45 A N 1.304 124.115 122.820 -0.015 0.000 2.209 45 A HA -0.131 4.189 4.320 -0.000 0.000 0.212 45 A C 0.682 178.221 177.584 -0.075 0.000 1.158 45 A CA 1.079 53.088 52.037 -0.045 0.000 0.742 45 A CB -0.074 18.886 19.000 -0.067 0.000 0.790 45 A HN 0.285 nan 8.150 nan 0.000 0.472 46 D N -1.630 118.725 120.400 -0.075 0.000 3.082 46 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 46 D C -0.789 175.412 176.300 -0.164 0.000 1.114 46 D CA 0.629 54.580 54.000 -0.082 0.000 0.886 46 D CB -2.110 38.660 40.800 -0.049 0.000 1.096 46 D HN 0.506 nan 8.370 nan 0.000 0.431 47 N N 0.646 119.146 118.700 -0.334 0.000 2.488 47 N HA 0.322 5.062 4.740 -0.000 0.000 0.274 47 N C 0.238 175.547 175.510 -0.335 0.000 1.111 47 N CA 0.552 53.302 53.050 -0.500 0.000 0.974 47 N CB 1.245 38.944 38.487 -1.312 0.000 1.089 47 N HN 0.381 nan 8.380 nan 0.000 0.465 48 T N -1.883 112.568 114.554 -0.171 0.000 2.918 48 T HA 0.705 5.055 4.350 -0.000 0.000 0.286 48 T C 0.233 174.934 174.700 0.002 0.000 1.026 48 T CA -0.770 61.292 62.100 -0.063 0.000 1.031 48 T CB 1.496 70.341 68.868 -0.038 0.000 1.046 48 T HN 0.283 nan 8.240 nan 0.000 0.479 49 V N -1.061 118.873 119.914 0.033 0.000 3.181 49 V HA 0.613 4.733 4.120 -0.000 0.000 0.308 49 V C -0.711 175.399 176.094 0.027 0.000 1.214 49 V CA -0.828 61.505 62.300 0.054 0.000 1.053 49 V CB 2.220 34.102 31.823 0.099 0.000 1.069 49 V HN 0.840 nan 8.190 nan 0.000 0.441 50 D N 0.295 120.702 120.400 0.012 0.000 2.422 50 D HA 0.319 4.959 4.640 -0.000 0.000 0.218 50 D C -0.104 176.191 176.300 -0.008 0.000 1.047 50 D CA 1.030 55.027 54.000 -0.004 0.000 0.885 50 D CB 1.667 42.453 40.800 -0.022 0.000 1.035 50 D HN 0.473 nan 8.370 nan 0.000 0.502 51 L N 0.646 121.861 121.223 -0.012 0.000 2.513 51 L HA 0.424 4.764 4.340 -0.000 0.000 0.261 51 L C -1.985 174.878 176.870 -0.012 0.000 0.945 51 L CA -0.541 54.287 54.840 -0.020 0.000 0.848 51 L CB 2.338 44.364 42.059 -0.055 0.000 1.334 51 L HN -0.233 nan 8.230 nan 0.000 0.407 52 I N 5.506 126.074 120.570 -0.003 0.000 2.362 52 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 52 I C -0.826 175.278 176.117 -0.021 0.000 0.994 52 I CA -0.560 60.738 61.300 -0.003 0.000 1.158 52 I CB 1.651 39.662 38.000 0.019 0.000 1.315 52 I HN 0.461 nan 8.210 nan 0.000 0.451 53 L N 7.037 128.237 121.223 -0.038 0.000 2.262 53 L HA 0.418 4.758 4.340 -0.000 0.000 0.288 53 L C -0.668 176.173 176.870 -0.049 0.000 1.035 53 L CA -0.622 54.187 54.840 -0.051 0.000 0.820 53 L CB 1.343 43.362 42.059 -0.065 0.000 1.204 53 L HN 0.409 nan 8.230 nan 0.000 0.424 54 L N 3.627 124.819 121.223 -0.051 0.000 2.287 54 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 54 L C -0.200 176.632 176.870 -0.063 0.000 1.022 54 L CA -0.158 54.655 54.840 -0.046 0.000 0.814 54 L CB 1.321 43.361 42.059 -0.031 0.000 1.217 54 L HN 0.452 nan 8.230 nan 0.000 0.420 55 D N 3.613 123.986 120.400 -0.044 0.000 2.414 55 D HA 0.423 5.063 4.640 -0.000 0.000 0.242 55 D C -0.322 175.960 176.300 -0.030 0.000 1.129 55 D CA 0.166 54.143 54.000 -0.038 0.000 0.885 55 D CB 1.050 41.858 40.800 0.014 0.000 1.198 55 D HN 0.442 nan 8.370 nan 0.000 0.437 64 I N 1.902 122.493 120.570 0.034 0.000 2.315 64 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 64 I C 2.094 178.227 176.117 0.028 0.000 1.117 64 I CA 2.542 63.863 61.300 0.034 0.000 1.404 64 I CB -1.115 36.907 38.000 0.037 0.000 1.071 64 I HN 0.660 nan 8.210 nan 0.000 0.419 65 D N 1.035 121.450 120.400 0.024 0.000 2.149 65 D HA -0.152 4.487 4.640 -0.000 0.000 0.198 65 D C 2.257 178.569 176.300 0.019 0.000 0.990 65 D CA 1.616 55.628 54.000 0.021 0.000 0.839 65 D CB -0.175 40.636 40.800 0.017 0.000 0.948 65 D HN 0.289 nan 8.370 nan 0.000 0.460 66 G N 0.308 109.117 108.800 0.015 0.000 2.421 66 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 66 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 66 G C 1.539 176.448 174.900 0.015 0.000 1.171 66 G CA 0.958 46.063 45.100 0.008 0.000 0.775 66 G HN 0.373 nan 8.290 nan 0.000 0.543 67 L N 0.929 122.164 121.223 0.020 0.000 1.989 67 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 67 L C 2.934 179.824 176.870 0.034 0.000 1.071 67 L CA 1.645 56.501 54.840 0.026 0.000 0.749 67 L CB -0.749 41.327 42.059 0.028 0.000 0.890 67 L HN 0.089 nan 8.230 nan 0.000 0.431 68 V N 0.295 120.228 119.914 0.033 0.000 2.252 68 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 68 V C 2.778 178.901 176.094 0.049 0.000 1.056 68 V CA 2.346 64.668 62.300 0.037 0.000 1.022 68 V CB -0.764 31.078 31.823 0.032 0.000 0.641 68 V HN 0.488 nan 8.190 nan 0.000 0.445 69 R N -0.485 120.042 120.500 0.045 0.000 2.096 69 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 69 R C 2.296 178.652 176.300 0.093 0.000 1.139 69 R CA 1.746 57.880 56.100 0.058 0.000 0.952 69 R CB -0.607 29.709 30.300 0.026 0.000 0.854 69 R HN 0.434 nan 8.270 nan 0.000 0.436 70 L N 0.530 121.796 121.223 0.072 0.000 2.141 70 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 70 L C 2.530 179.488 176.870 0.146 0.000 1.094 70 L CA 1.172 56.072 54.840 0.100 0.000 0.763 70 L CB -0.245 41.849 42.059 0.057 0.000 0.908 70 L HN 0.089 nan 8.230 nan 0.000 0.437 71 K N -0.056 120.403 120.400 0.099 0.000 2.098 71 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 71 K C 2.209 178.853 176.600 0.073 0.000 1.051 71 K CA 0.848 57.181 56.287 0.077 0.000 0.957 71 K CB -0.103 32.426 32.500 0.049 0.000 0.738 71 K HN 0.181 nan 8.250 nan 0.000 0.447 72 R N -0.096 120.452 120.500 0.080 0.000 2.091 72 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 72 R C 2.242 178.590 176.300 0.079 0.000 1.136 72 R CA 1.624 57.764 56.100 0.067 0.000 0.959 72 R CB -0.398 29.943 30.300 0.068 0.000 0.856 72 R HN 0.113 nan 8.270 nan 0.000 0.437 73 F N 0.736 120.688 119.950 0.004 0.000 2.075 73 F HA -0.169 4.357 4.527 -0.000 0.000 0.297 73 F C 0.519 176.319 175.800 -0.000 0.000 1.113 73 F CA 1.434 59.435 58.000 0.003 0.000 1.218 73 F CB 0.245 39.248 39.000 0.005 0.000 0.984 73 F HN -0.110 nan 8.300 nan 0.000 0.472 74 D N -1.059 119.373 120.400 0.053 0.000 2.381 74 D HA 0.246 4.886 4.640 -0.000 0.000 0.245 74 D C -2.273 174.036 176.300 0.014 0.000 1.297 74 D CA -2.028 51.944 54.000 -0.048 0.000 0.931 74 D CB 1.148 41.959 40.800 0.018 0.000 1.334 74 D HN -0.097 nan 8.370 nan 0.000 0.535 75 P HA -0.107 nan 4.420 nan 0.000 0.223 75 P C 1.231 178.533 177.300 0.003 0.000 1.144 75 P CA 0.851 63.952 63.100 0.002 0.000 0.783 75 P CB 0.245 31.938 31.700 -0.011 0.000 0.771 76 S N -2.422 113.274 115.700 -0.006 0.000 2.562 76 S HA 0.011 4.481 4.470 -0.000 0.000 0.221 76 S C 0.700 175.306 174.600 0.011 0.000 0.975 76 S CA -0.172 58.027 58.200 -0.003 0.000 0.918 76 S CB -1.105 62.086 63.200 -0.014 0.000 0.772 76 S HN 0.152 nan 8.310 nan 0.000 0.531 77 N N 1.748 120.463 118.700 0.025 0.000 2.472 77 N HA 0.569 5.309 4.740 -0.000 0.000 0.277 77 N C -0.476 175.051 175.510 0.029 0.000 1.081 77 N CA -0.219 52.851 53.050 0.034 0.000 0.973 77 N CB 1.153 39.675 38.487 0.059 0.000 1.105 77 N HN 0.396 nan 8.380 nan 0.000 0.470 78 A N 2.008 124.841 122.820 0.021 0.000 2.440 78 A HA 0.367 4.686 4.320 -0.000 0.000 0.251 78 A C -0.289 177.307 177.584 0.019 0.000 1.089 78 A CA -0.168 51.880 52.037 0.019 0.000 0.779 78 A CB 0.308 19.315 19.000 0.012 0.000 1.022 78 A HN 0.456 nan 8.150 nan 0.000 0.492 79 V N 1.720 121.647 119.914 0.021 0.000 2.524 79 V HA 0.643 4.763 4.120 -0.000 0.000 0.297 79 V C 0.163 176.266 176.094 0.016 0.000 1.035 79 V CA -0.108 62.203 62.300 0.017 0.000 0.867 79 V CB 1.286 33.123 31.823 0.025 0.000 1.004 79 V HN 1.280 nan 8.190 nan 0.000 0.426 80 A N 5.092 127.913 122.820 0.002 0.000 2.355 80 A HA 0.908 5.228 4.320 -0.000 0.000 0.317 80 A C -1.140 176.419 177.584 -0.042 0.000 1.094 80 A CA -0.621 51.417 52.037 0.002 0.000 0.764 80 A CB 1.273 20.280 19.000 0.012 0.000 1.230 80 A HN 0.633 nan 8.150 nan 0.000 0.448 81 L N 2.330 123.510 121.223 -0.071 0.000 2.349 81 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 81 L C -0.051 176.619 176.870 -0.335 0.000 1.115 81 L CA 0.208 54.936 54.840 -0.186 0.000 0.820 81 L CB 0.674 42.616 42.059 -0.195 0.000 1.135 81 L HN 0.530 nan 8.230 nan 0.000 0.445 82 I N 2.244 122.641 120.570 -0.290 0.000 2.382 82 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 82 I C -0.132 175.795 176.117 -0.317 0.000 1.002 82 I CA -0.264 60.854 61.300 -0.305 0.000 1.135 82 I CB 1.614 39.513 38.000 -0.168 0.000 1.288 82 I HN 0.498 nan 8.210 nan 0.000 0.448 83 S N 3.464 118.904 115.700 -0.433 0.000 2.561 83 S HA 0.456 4.926 4.470 -0.000 0.000 0.303 83 S C 1.018 175.572 174.600 -0.077 0.000 1.110 83 S CA -0.428 57.606 58.200 -0.276 0.000 1.034 83 S CB 1.642 64.607 63.200 -0.392 0.000 1.010 83 S HN 0.857 nan 8.310 nan 0.000 0.482 84 G N 2.698 111.481 108.800 -0.028 0.000 2.564 84 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.216 84 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.216 84 G C 0.470 175.412 174.900 0.070 0.000 1.124 84 G CA 0.753 45.860 45.100 0.012 0.000 0.764 84 G HN 0.618 nan 8.290 nan 0.000 0.550 89 E N 1.959 122.285 120.200 0.210 0.000 2.051 89 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 89 E C 2.242 178.870 176.600 0.046 0.000 0.991 89 E CA 1.758 58.239 56.400 0.136 0.000 0.799 89 E CB -0.464 29.297 29.700 0.101 0.000 0.748 89 E HN 0.335 nan 8.360 nan 0.000 0.449 90 L N 0.614 121.849 121.223 0.020 0.000 1.971 90 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 90 L C 2.349 179.168 176.870 -0.085 0.000 1.072 90 L CA 2.049 56.890 54.840 0.002 0.000 0.758 90 L CB -0.694 41.386 42.059 0.035 0.000 0.889 90 L HN 0.334 nan 8.230 nan 0.000 0.433 91 I N -0.844 119.550 120.570 -0.293 0.000 2.208 91 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 91 I C 2.770 178.640 176.117 -0.412 0.000 1.097 91 I CA 1.499 62.462 61.300 -0.562 0.000 1.363 91 I CB -0.561 36.790 38.000 -1.081 0.000 1.051 91 I HN 0.353 nan 8.210 nan 0.000 0.413 92 R N 1.350 121.705 120.500 -0.241 0.000 2.073 92 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 92 R C 2.433 178.707 176.300 -0.043 0.000 1.134 92 R CA 1.789 57.840 56.100 -0.082 0.000 0.952 92 R CB -0.319 30.009 30.300 0.048 0.000 0.850 92 R HN 0.370 nan 8.270 nan 0.000 0.433 93 A N 0.858 123.668 122.820 -0.018 0.000 1.892 93 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 93 A C 2.383 179.965 177.584 -0.002 0.000 1.188 93 A CA 2.016 54.055 52.037 0.004 0.000 0.631 93 A CB -0.858 18.155 19.000 0.021 0.000 0.822 93 A HN 0.565 nan 8.150 nan 0.000 0.447 94 A N -0.265 122.548 122.820 -0.012 0.000 1.865 94 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 94 A C 2.203 179.780 177.584 -0.011 0.000 1.191 94 A CA 1.668 53.712 52.037 0.011 0.000 0.623 94 A CB -0.755 18.279 19.000 0.057 0.000 0.826 94 A HN 0.493 nan 8.150 nan 0.000 0.444 95 L N -0.923 120.265 121.223 -0.060 0.000 2.079 95 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 95 L C 2.712 179.572 176.870 -0.017 0.000 1.081 95 L CA 1.863 56.672 54.840 -0.052 0.000 0.752 95 L CB -0.489 41.511 42.059 -0.099 0.000 0.896 95 L HN 0.594 nan 8.230 nan 0.000 0.433 96 E N 0.373 120.568 120.200 -0.008 0.000 2.106 96 E HA -0.197 4.152 4.350 -0.000 0.000 0.192 96 E C 1.975 178.582 176.600 0.011 0.000 0.984 96 E CA 0.963 57.367 56.400 0.007 0.000 0.806 96 E CB 0.040 29.748 29.700 0.014 0.000 0.750 96 E HN 0.463 nan 8.360 nan 0.000 0.458 97 A N 0.011 122.839 122.820 0.012 0.000 2.255 97 A HA 0.160 4.480 4.320 -0.000 0.000 0.206 97 A C 1.517 179.112 177.584 0.019 0.000 1.193 97 A CA 0.991 53.039 52.037 0.018 0.000 0.794 97 A CB -0.548 18.466 19.000 0.022 0.000 0.794 97 A HN 0.443 nan 8.150 nan 0.000 0.481 98 G N -2.062 106.746 108.800 0.014 0.000 2.132 98 G HA2 0.098 4.058 3.960 -0.000 0.000 0.234 98 G HA3 0.098 4.058 3.960 -0.000 0.000 0.234 98 G C 0.437 175.348 174.900 0.019 0.000 0.989 98 G CA 0.253 45.362 45.100 0.015 0.000 0.676 98 G HN 1.633 nan 8.290 nan 0.000 0.522 99 A N -0.075 122.757 122.820 0.020 0.000 2.520 99 A HA 0.473 4.793 4.320 -0.000 0.000 0.235 99 A C 1.012 178.613 177.584 0.028 0.000 1.065 99 A CA 0.879 52.933 52.037 0.029 0.000 0.764 99 A CB 0.281 19.307 19.000 0.043 0.000 1.002 99 A HN 0.290 nan 8.150 nan 0.000 0.502 100 D N 0.646 121.069 120.400 0.037 0.000 2.340 100 D HA 0.336 4.976 4.640 -0.000 0.000 0.217 100 D C 0.593 176.936 176.300 0.072 0.000 1.081 100 D CA 1.299 55.326 54.000 0.044 0.000 0.842 100 D CB 0.436 41.260 40.800 0.039 0.000 0.934 100 D HN 0.851 nan 8.370 nan 0.000 0.511 101 G N 0.732 109.584 108.800 0.087 0.000 2.361 101 G HA2 0.323 4.283 3.960 -0.000 0.000 0.299 101 G HA3 0.323 4.283 3.960 -0.000 0.000 0.299 101 G C -2.160 172.855 174.900 0.190 0.000 1.544 101 G CA -0.974 44.219 45.100 0.155 0.000 0.860 101 G HN 0.035 nan 8.290 nan 0.000 0.610 102 F N 1.510 121.519 119.950 0.098 0.000 2.831 102 F HA 0.687 5.214 4.527 -0.000 0.000 0.346 102 F C -0.910 175.019 175.800 0.216 0.000 1.224 102 F CA -0.880 57.160 58.000 0.067 0.000 1.048 102 F CB 1.174 40.138 39.000 -0.060 0.000 1.339 102 F HN 0.387 nan 8.300 nan 0.000 0.514 103 I N 7.806 128.375 120.570 -0.002 0.000 2.355 103 I HA 0.394 4.563 4.170 -0.000 0.000 0.288 103 I C -2.373 173.716 176.117 -0.046 0.000 0.999 103 I CA -2.235 59.133 61.300 0.114 0.000 1.163 103 I CB 1.478 39.456 38.000 -0.037 0.000 1.316 103 I HN 0.378 nan 8.210 nan 0.000 0.454 104 P HA 0.047 nan 4.420 nan 0.000 0.268 104 P C 0.395 177.708 177.300 0.023 0.000 1.205 104 P CA -0.332 62.844 63.100 0.127 0.000 0.771 104 P CB 0.697 32.525 31.700 0.212 0.000 0.858 105 K N 1.581 121.975 120.400 -0.010 0.000 2.209 105 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 105 K C 1.596 178.190 176.600 -0.011 0.000 1.048 105 K CA 1.697 57.964 56.287 -0.033 0.000 0.940 105 K CB -0.656 31.817 32.500 -0.046 0.000 0.729 105 K HN 0.548 nan 8.250 nan 0.000 0.451 106 S N -0.209 115.503 115.700 0.019 0.000 2.603 106 S HA 0.182 4.652 4.470 -0.000 0.000 0.220 106 S C 0.769 175.388 174.600 0.030 0.000 0.967 106 S CA -0.079 58.134 58.200 0.023 0.000 0.920 106 S CB -0.097 63.127 63.200 0.039 0.000 0.773 106 S HN 0.182 nan 8.310 nan 0.000 0.529 107 A N 1.755 124.595 122.820 0.035 0.000 2.498 107 A HA 0.303 4.623 4.320 -0.000 0.000 0.239 107 A C 0.172 177.761 177.584 0.008 0.000 1.068 107 A CA -0.232 51.827 52.037 0.037 0.000 0.766 107 A CB -0.372 18.645 19.000 0.028 0.000 1.003 107 A HN 0.517 nan 8.150 nan 0.000 0.497 108 D N 2.529 122.938 120.400 0.016 0.000 2.525 108 D HA 0.076 4.715 4.640 -0.000 0.000 0.235 108 D C -1.003 175.285 176.300 -0.019 0.000 1.137 108 D CA -0.555 53.448 54.000 0.004 0.000 0.868 108 D CB 0.717 41.529 40.800 0.019 0.000 1.180 108 D HN 0.255 nan 8.370 nan 0.000 0.465 109 P HA -0.234 nan 4.420 nan 0.000 0.217 109 P C 1.013 178.279 177.300 -0.058 0.000 1.148 109 P CA 1.237 64.312 63.100 -0.041 0.000 0.834 109 P CB 0.264 31.943 31.700 -0.035 0.000 0.783 110 Q N -0.399 119.377 119.800 -0.039 0.000 2.187 110 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 110 Q C 2.139 178.121 176.000 -0.029 0.000 0.957 110 Q CA 0.808 56.582 55.803 -0.048 0.000 0.857 110 Q CB -1.097 27.654 28.738 0.022 0.000 0.929 110 Q HN -0.009 nan 8.270 nan 0.000 0.453 111 V N 0.602 120.509 119.914 -0.012 0.000 2.392 111 V HA -0.243 3.876 4.120 -0.000 0.000 0.249 111 V C 2.136 178.096 176.094 -0.224 0.000 1.059 111 V CA 1.579 63.832 62.300 -0.078 0.000 1.051 111 V CB -0.637 31.149 31.823 -0.061 0.000 0.658 111 V HN 0.376 nan 8.190 nan 0.000 0.455 112 L N -0.000 121.120 121.223 -0.172 0.000 2.017 112 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 112 L C 2.165 178.964 176.870 -0.119 0.000 1.073 112 L CA 1.906 56.645 54.840 -0.168 0.000 0.745 112 L CB -0.537 41.458 42.059 -0.106 0.000 0.894 112 L HN 0.221 nan 8.230 nan 0.000 0.432 113 I N -0.874 119.631 120.570 -0.109 0.000 2.163 113 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 113 I C 2.430 178.483 176.117 -0.107 0.000 1.085 113 I CA 1.385 62.639 61.300 -0.075 0.000 1.347 113 I CB -0.560 37.261 38.000 -0.298 0.000 1.044 113 I HN 0.395 nan 8.210 nan 0.000 0.408 114 H N 0.216 119.275 119.070 -0.018 0.000 2.428 114 H HA 0.063 4.619 4.556 -0.000 0.000 0.296 114 H C 2.328 177.633 175.328 -0.038 0.000 1.062 114 H CA 1.288 57.327 56.048 -0.014 0.000 1.350 114 H CB -0.262 29.481 29.762 -0.031 0.000 1.403 114 H HN 0.355 nan 8.280 nan 0.000 0.533 115 A N 0.806 123.555 122.820 -0.119 0.000 1.902 115 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 115 A C 2.800 180.373 177.584 -0.019 0.000 1.181 115 A CA 1.629 53.551 52.037 -0.192 0.000 0.623 115 A CB -0.876 17.769 19.000 -0.592 0.000 0.818 115 A HN 0.204 nan 8.150 nan 0.000 0.443 116 V N 0.187 120.092 119.914 -0.015 0.000 2.343 116 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 116 V C 2.805 178.929 176.094 0.051 0.000 1.051 116 V CA 2.340 64.629 62.300 -0.019 0.000 1.036 116 V CB -0.905 30.850 31.823 -0.113 0.000 0.654 116 V HN 0.590 nan 8.190 nan 0.000 0.451 117 S N 0.210 116.046 115.700 0.226 0.000 2.359 117 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 117 S C 1.920 176.612 174.600 0.154 0.000 1.035 117 S CA 1.674 60.033 58.200 0.265 0.000 1.018 117 S CB -0.429 62.953 63.200 0.304 0.000 0.876 117 S HN 0.471 nan 8.310 nan 0.000 0.448 118 L N 0.523 121.832 121.223 0.143 0.000 2.093 118 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 118 L C 2.239 179.169 176.870 0.099 0.000 1.085 118 L CA 1.070 55.986 54.840 0.127 0.000 0.755 118 L CB -0.512 41.644 42.059 0.162 0.000 0.904 118 L HN 0.285 nan 8.230 nan 0.000 0.435 119 I N -0.396 120.225 120.570 0.085 0.000 2.315 119 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 119 I C 2.335 178.474 176.117 0.036 0.000 1.117 119 I CA 1.164 62.501 61.300 0.061 0.000 1.404 119 I CB -0.116 37.914 38.000 0.050 0.000 1.071 119 I HN 0.178 nan 8.210 nan 0.000 0.419 120 L N 0.070 121.306 121.223 0.022 0.000 2.201 120 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 120 L C 2.018 178.906 176.870 0.030 0.000 1.105 120 L CA 0.966 55.811 54.840 0.009 0.000 0.775 120 L CB -0.416 41.633 42.059 -0.017 0.000 0.913 120 L HN 0.228 nan 8.230 nan 0.000 0.440 121 E N -0.002 120.228 120.200 0.050 0.000 2.489 121 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 121 E C 1.445 178.071 176.600 0.044 0.000 1.057 121 E CA 0.717 57.148 56.400 0.051 0.000 0.866 121 E CB 0.416 30.155 29.700 0.065 0.000 0.916 121 E HN 0.493 nan 8.360 nan 0.000 0.500 122 G N 1.375 110.200 108.800 0.041 0.000 2.157 122 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.239 122 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.239 122 G C 0.265 175.191 174.900 0.043 0.000 0.982 122 G CA 0.075 45.196 45.100 0.036 0.000 0.650 122 G HN 0.181 nan 8.290 nan 0.000 0.527 123 E N -0.459 119.776 120.200 0.057 0.000 2.302 123 E HA 0.696 5.046 4.350 -0.000 0.000 0.255 123 E C 0.418 177.065 176.600 0.079 0.000 1.099 123 E CA -0.656 55.783 56.400 0.065 0.000 0.929 123 E CB 1.238 30.984 29.700 0.076 0.000 1.203 123 E HN 0.327 nan 8.360 nan 0.000 0.459 124 I N 1.140 121.759 120.570 0.082 0.000 2.404 124 I HA 0.249 4.419 4.170 -0.000 0.000 0.293 124 I C -0.610 175.591 176.117 0.141 0.000 0.992 124 I CA -0.821 60.533 61.300 0.089 0.000 1.149 124 I CB 1.044 39.067 38.000 0.039 0.000 1.315 124 I HN 0.291 nan 8.210 nan 0.000 0.446 125 F N 7.515 127.490 119.950 0.042 0.000 2.420 125 F HA 0.677 5.204 4.527 -0.000 0.000 0.342 125 F C -1.149 174.687 175.800 0.060 0.000 1.113 125 F CA -0.340 57.694 58.000 0.056 0.000 1.059 125 F CB 0.805 39.844 39.000 0.066 0.000 1.128 125 F HN 0.201 nan 8.300 nan 0.000 0.475 126 L N 7.241 127.912 121.223 -0.920 0.000 2.422 126 L HA 0.504 4.844 4.340 -0.000 0.000 0.264 126 L C -2.361 173.977 176.870 -0.886 0.000 0.984 126 L CA -2.084 52.365 54.840 -0.651 0.000 0.819 126 L CB 2.577 44.432 42.059 -0.340 0.000 1.330 126 L HN 0.475 nan 8.230 nan 0.000 0.410 127 P HA 0.205 nan 4.420 nan 0.000 0.276 127 P C 0.144 177.392 177.300 -0.086 0.000 1.244 127 P CA -0.563 62.436 63.100 -0.167 0.000 0.801 127 P CB 1.118 32.892 31.700 0.123 0.000 1.006 128 R N 1.033 121.523 120.500 -0.017 0.000 2.096 128 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 128 R C 1.953 178.270 176.300 0.027 0.000 1.139 128 R CA 2.321 58.425 56.100 0.007 0.000 0.952 128 R CB -0.754 29.565 30.300 0.031 0.000 0.854 128 R HN 0.471 nan 8.270 nan 0.000 0.436 129 S N 0.044 115.772 115.700 0.047 0.000 2.429 129 S HA -0.297 4.172 4.470 -0.000 0.000 0.263 129 S C 1.017 175.652 174.600 0.058 0.000 1.084 129 S CA 1.834 60.066 58.200 0.053 0.000 1.284 129 S CB -0.987 62.253 63.200 0.066 0.000 1.192 129 S HN 0.445 nan 8.310 nan 0.000 0.436 130 Y N 0.000 120.256 120.300 -0.073 0.000 2.660 130 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 130 Y CA 0.000 58.047 58.100 -0.088 0.000 1.940 130 Y CB 0.000 38.327 38.460 -0.222 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758