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 1w0n_1_A DATA FIRST_RESID 12 DATA SEQUENCE ITKVEAENMK IGGTYAGKIS APFDGVALYA NADYVSYSQY FANSTHNISV DATA SEQUENCE RGASSNAGTA KVDLVIGGVT VGSFNFTGKT PTVQTLSNIT HATGDQEIKL DATA SEQUENCE ALTSDDGTWD AYVDFIEFSL 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.199 176.117 0.136 0.000 1.063 12 I CA 0.000 61.390 61.300 0.150 0.000 1.566 12 I CB 0.000 38.058 38.000 0.096 0.000 1.214 13 T N 4.872 119.541 114.554 0.192 0.000 2.786 13 T HA 0.350 4.703 4.350 0.006 0.000 0.283 13 T C -0.412 174.387 174.700 0.166 0.000 0.992 13 T CA -0.647 61.550 62.100 0.162 0.000 0.954 13 T CB 1.963 70.938 68.868 0.178 0.000 0.934 13 T HN 0.495 nan 8.240 nan 0.000 0.440 14 K N 3.114 123.541 120.400 0.045 0.000 2.206 14 K HA 0.659 4.982 4.320 0.006 0.000 0.264 14 K C -1.398 175.172 176.600 -0.050 0.000 0.967 14 K CA -0.642 55.630 56.287 -0.025 0.000 0.844 14 K CB 1.060 33.441 32.500 -0.198 0.000 1.099 14 K HN 0.358 nan 8.250 nan 0.000 0.441 15 V N 4.039 123.934 119.914 -0.031 0.000 2.531 15 V HA 0.224 4.347 4.120 0.006 0.000 0.301 15 V C -0.540 175.514 176.094 -0.066 0.000 1.034 15 V CA -1.008 61.204 62.300 -0.148 0.000 0.865 15 V CB 1.648 33.216 31.823 -0.424 0.000 0.995 15 V HN 0.790 nan 8.190 nan 0.000 0.424 16 E N 2.568 122.723 120.200 -0.075 0.000 2.316 16 E HA 0.304 4.658 4.350 0.006 0.000 0.275 16 E C 1.116 177.703 176.600 -0.022 0.000 1.029 16 E CA 0.245 56.640 56.400 -0.009 0.000 0.871 16 E CB 1.840 31.525 29.700 -0.025 0.000 1.022 16 E HN 0.759 nan 8.360 nan 0.000 0.418 17 A N 4.261 127.085 122.820 0.006 0.000 1.940 17 A HA -0.223 4.100 4.320 0.006 0.000 0.219 17 A C 1.692 179.288 177.584 0.019 0.000 1.176 17 A CA 1.645 53.691 52.037 0.015 0.000 0.631 17 A CB -0.363 18.641 19.000 0.007 0.000 0.814 17 A HN 0.663 nan 8.150 nan 0.000 0.446 18 E N 0.047 120.258 120.200 0.017 0.000 2.409 18 E HA -0.149 4.205 4.350 0.006 0.000 0.198 18 E C 0.284 176.887 176.600 0.005 0.000 1.024 18 E CA 0.979 57.390 56.400 0.019 0.000 0.861 18 E CB -0.491 29.224 29.700 0.026 0.000 0.788 18 E HN 0.563 nan 8.360 nan 0.000 0.521 19 N N 0.156 118.848 118.700 -0.013 0.000 2.236 19 N HA 0.172 4.916 4.740 0.006 0.000 0.196 19 N C 0.367 175.867 175.510 -0.017 0.000 1.114 19 N CA 0.175 53.210 53.050 -0.026 0.000 0.859 19 N CB 0.295 38.748 38.487 -0.057 0.000 0.982 19 N HN 0.238 nan 8.380 nan 0.000 0.493 20 M N 0.177 119.783 119.600 0.010 0.000 2.245 20 M HA 0.196 4.680 4.480 0.006 0.000 0.292 20 M C 0.715 177.066 176.300 0.085 0.000 1.176 20 M CA -0.478 54.867 55.300 0.074 0.000 1.035 20 M CB 1.217 33.895 32.600 0.131 0.000 1.440 20 M HN -0.227 nan 8.290 nan 0.000 0.494 21 K N 1.520 122.000 120.400 0.134 0.000 2.368 21 K HA 0.333 4.657 4.320 0.006 0.000 0.282 21 K C -1.397 175.228 176.600 0.041 0.000 1.035 21 K CA 0.112 56.464 56.287 0.108 0.000 0.973 21 K CB 0.324 32.930 32.500 0.177 0.000 0.957 21 K HN 0.493 nan 8.250 nan 0.000 0.474 22 I N 3.337 123.870 120.570 -0.062 0.000 2.378 22 I HA 0.392 4.566 4.170 0.006 0.000 0.291 22 I C 0.407 176.301 176.117 -0.371 0.000 0.992 22 I CA -0.638 60.547 61.300 -0.192 0.000 1.154 22 I CB 1.999 39.952 38.000 -0.079 0.000 1.315 22 I HN 0.755 nan 8.210 nan 0.000 0.448 23 G N 2.995 111.289 108.800 -0.843 0.000 2.733 23 G HA2 0.818 4.782 3.960 0.006 0.000 0.288 23 G HA3 0.818 4.782 3.960 0.006 0.000 0.288 23 G C -0.569 174.053 174.900 -0.462 0.000 1.373 23 G CA -0.520 44.111 45.100 -0.782 0.000 0.895 23 G HN 1.014 nan 8.290 nan 0.000 0.479 24 G N -1.640 107.089 108.800 -0.118 0.000 2.603 24 G HA2 0.163 4.127 3.960 0.006 0.000 0.686 24 G HA3 0.163 4.127 3.960 0.006 0.000 0.686 24 G C 0.748 175.625 174.900 -0.039 0.000 1.286 24 G CA 0.445 45.558 45.100 0.021 0.000 0.871 24 G HN 1.169 nan 8.290 nan 0.000 0.568 25 T N -0.185 114.312 114.554 -0.094 0.000 2.788 25 T HA -0.034 4.319 4.350 0.006 0.000 0.268 25 T C 1.757 176.191 174.700 -0.443 0.000 1.044 25 T CA 2.819 64.697 62.100 -0.369 0.000 1.139 25 T CB -0.182 68.282 68.868 -0.674 0.000 0.867 25 T HN 0.471 nan 8.240 nan 0.000 0.454 26 Y N 0.139 120.473 120.300 0.057 0.000 2.467 26 Y HA 0.608 5.163 4.550 0.008 0.000 0.259 26 Y C 1.282 177.291 175.900 0.181 0.000 1.084 26 Y CA -0.977 57.146 58.100 0.039 0.000 1.275 26 Y CB -0.087 38.364 38.460 -0.015 0.000 1.208 26 Y HN 0.066 nan 8.280 nan 0.000 0.511 27 A N 1.122 124.149 122.820 0.344 0.000 2.483 27 A HA 0.519 4.842 4.320 0.006 0.000 0.238 27 A C 0.741 178.446 177.584 0.202 0.000 1.070 27 A CA 1.030 53.246 52.037 0.300 0.000 0.770 27 A CB -0.500 18.564 19.000 0.107 0.000 1.008 27 A HN 0.422 nan 8.150 nan 0.000 0.497 28 G N 0.808 109.737 108.800 0.215 0.000 2.601 28 G HA2 0.487 4.450 3.960 0.006 0.000 0.291 28 G HA3 0.487 4.450 3.960 0.006 0.000 0.291 28 G C -1.104 173.861 174.900 0.108 0.000 1.456 28 G CA -1.005 44.176 45.100 0.135 0.000 0.804 28 G HN 0.752 nan 8.290 nan 0.000 0.499 29 K N -0.003 120.437 120.400 0.067 0.000 2.436 29 K HA 0.356 4.680 4.320 0.006 0.000 0.275 29 K C 0.315 176.941 176.600 0.044 0.000 0.999 29 K CA 0.353 56.670 56.287 0.050 0.000 0.980 29 K CB 0.781 33.301 32.500 0.033 0.000 0.919 29 K HN 0.533 nan 8.250 nan 0.000 0.484 30 I N -1.911 118.671 120.570 0.021 0.000 2.892 30 I HA 0.324 4.498 4.170 0.006 0.000 0.306 30 I C 0.526 176.616 176.117 -0.045 0.000 1.078 30 I CA -0.680 60.596 61.300 -0.039 0.000 1.032 30 I CB 2.390 40.308 38.000 -0.137 0.000 1.229 30 I HN 0.565 nan 8.210 nan 0.000 0.435 31 S N 1.793 117.440 115.700 -0.089 0.000 2.520 31 S HA 0.590 5.064 4.470 0.006 0.000 0.219 31 S C 0.570 175.083 174.600 -0.146 0.000 1.028 31 S CA 0.176 58.331 58.200 -0.075 0.000 0.921 31 S CB 0.404 63.572 63.200 -0.053 0.000 0.844 31 S HN 1.005 nan 8.310 nan 0.000 0.495 32 A N 2.485 125.144 122.820 -0.269 0.000 2.386 32 A HA 0.763 5.087 4.320 0.006 0.000 0.311 32 A C -2.486 174.648 177.584 -0.749 0.000 1.068 32 A CA -1.779 50.025 52.037 -0.387 0.000 0.743 32 A CB 1.187 20.018 19.000 -0.282 0.000 1.258 32 A HN 0.133 nan 8.150 nan 0.000 0.429 33 P HA 0.226 nan 4.420 nan 0.000 0.255 33 P C -0.747 176.217 177.300 -0.560 0.000 1.301 33 P CA 0.497 63.199 63.100 -0.664 0.000 0.817 33 P CB -0.593 30.754 31.700 -0.588 0.000 1.259 34 F N -3.145 116.708 119.950 -0.161 0.000 2.807 34 F HA 0.416 4.946 4.527 0.005 0.000 0.316 34 F C -1.006 174.734 175.800 -0.099 0.000 1.162 34 F CA -2.169 55.771 58.000 -0.100 0.000 0.910 34 F CB -0.222 38.731 39.000 -0.078 0.000 1.314 34 F HN -0.411 nan 8.300 nan 0.000 0.454 35 D N 1.113 121.666 120.400 0.255 0.000 2.371 35 D HA 0.507 5.151 4.640 0.006 0.000 0.256 35 D C 0.421 176.855 176.300 0.223 0.000 1.193 35 D CA 1.096 55.191 54.000 0.159 0.000 0.881 35 D CB 1.216 42.066 40.800 0.083 0.000 1.143 35 D HN 1.025 nan 8.370 nan 0.000 0.473 36 G N 0.489 109.402 108.800 0.188 0.000 2.450 36 G HA2 0.404 4.368 3.960 0.006 0.000 0.273 36 G HA3 0.404 4.368 3.960 0.006 0.000 0.273 36 G C -1.573 173.397 174.900 0.118 0.000 1.221 36 G CA -0.407 44.799 45.100 0.175 0.000 0.900 36 G HN 0.351 nan 8.290 nan 0.000 0.483 37 V N 0.260 120.247 119.914 0.121 0.000 2.841 37 V HA 0.790 4.914 4.120 0.006 0.000 0.310 37 V C 0.168 176.313 176.094 0.085 0.000 1.090 37 V CA -0.251 62.098 62.300 0.082 0.000 0.930 37 V CB 1.500 33.357 31.823 0.056 0.000 1.014 37 V HN 1.570 nan 8.190 nan 0.000 0.425 38 A N 4.711 127.554 122.820 0.038 0.000 2.312 38 A HA 0.926 5.249 4.320 0.006 0.000 0.326 38 A C -0.928 176.481 177.584 -0.292 0.000 1.172 38 A CA -0.496 51.466 52.037 -0.124 0.000 0.821 38 A CB 0.715 19.565 19.000 -0.251 0.000 1.166 38 A HN 0.786 nan 8.150 nan 0.000 0.493 39 L N 1.870 122.874 121.223 -0.366 0.000 2.333 39 L HA 0.456 4.800 4.340 0.006 0.000 0.280 39 L C -0.565 176.136 176.870 -0.281 0.000 1.004 39 L CA -0.240 54.488 54.840 -0.186 0.000 0.820 39 L CB 1.392 43.438 42.059 -0.023 0.000 1.247 39 L HN 0.948 nan 8.230 nan 0.000 0.416 40 Y N 1.352 121.695 120.300 0.071 0.000 2.526 40 Y HA 0.568 5.121 4.550 0.005 0.000 0.265 40 Y C 0.893 176.774 175.900 -0.030 0.000 1.092 40 Y CA -0.086 58.009 58.100 -0.007 0.000 1.277 40 Y CB 0.837 39.241 38.460 -0.094 0.000 1.228 40 Y HN 0.619 nan 8.280 nan 0.000 0.507 41 A N -0.045 122.910 122.820 0.224 0.000 2.567 41 A HA 0.280 4.604 4.320 0.006 0.000 0.289 41 A C -1.022 176.673 177.584 0.185 0.000 1.177 41 A CA -0.900 51.241 52.037 0.174 0.000 0.694 41 A CB 0.364 19.505 19.000 0.236 0.000 1.292 41 A HN 0.167 nan 8.150 nan 0.000 0.425 42 N N -0.074 118.715 118.700 0.148 0.000 2.292 42 N HA 0.183 4.926 4.740 0.006 0.000 0.258 42 N C 0.878 176.493 175.510 0.175 0.000 1.261 42 N CA 1.326 54.457 53.050 0.136 0.000 0.845 42 N CB 0.309 38.857 38.487 0.102 0.000 1.064 42 N HN 1.950 nan 8.380 nan 0.000 0.471 43 A N 2.348 125.271 122.820 0.172 0.000 3.528 43 A HA -0.170 4.154 4.320 0.006 0.000 0.246 43 A C -0.253 177.494 177.584 0.271 0.000 1.115 43 A CA 0.633 52.790 52.037 0.199 0.000 1.486 43 A CB -1.705 17.388 19.000 0.155 0.000 1.018 43 A HN 0.748 nan 8.150 nan 0.000 0.877 44 D N -0.228 120.319 120.400 0.246 0.000 2.382 44 D HA 0.561 5.204 4.640 0.006 0.000 0.245 44 D C 0.048 176.507 176.300 0.266 0.000 1.120 44 D CA 1.561 55.687 54.000 0.209 0.000 0.890 44 D CB 0.385 41.319 40.800 0.223 0.000 1.201 44 D HN 0.895 nan 8.370 nan 0.000 0.433 45 Y N -1.771 118.595 120.300 0.109 0.000 2.677 45 Y HA 0.534 5.086 4.550 0.003 0.000 0.334 45 Y C -1.384 174.577 175.900 0.101 0.000 1.196 45 Y CA -1.360 56.800 58.100 0.099 0.000 1.059 45 Y CB 0.646 39.159 38.460 0.088 0.000 1.315 45 Y HN 0.166 nan 8.280 nan 0.000 0.455 46 V N 0.220 120.291 119.914 0.263 0.000 2.769 46 V HA 0.993 5.116 4.120 0.006 0.000 0.312 46 V C -0.513 175.817 176.094 0.393 0.000 1.061 46 V CA -0.219 62.221 62.300 0.233 0.000 0.931 46 V CB 1.063 32.977 31.823 0.151 0.000 1.010 46 V HN 1.500 nan 8.190 nan 0.000 0.433 47 S N 2.875 118.804 115.700 0.383 0.000 2.570 47 S HA 0.933 5.407 4.470 0.006 0.000 0.270 47 S C -1.174 173.633 174.600 0.345 0.000 1.149 47 S CA -0.477 57.920 58.200 0.329 0.000 0.837 47 S CB 2.015 65.371 63.200 0.260 0.000 1.124 47 S HN 2.318 nan 8.310 nan 0.000 0.465 48 Y N -1.457 118.902 120.300 0.100 0.000 2.713 48 Y HA 0.808 5.361 4.550 0.005 0.000 0.335 48 Y C -1.327 174.583 175.900 0.016 0.000 1.222 48 Y CA -1.074 57.060 58.100 0.056 0.000 1.061 48 Y CB 0.764 39.252 38.460 0.047 0.000 1.314 48 Y HN 0.648 nan 8.280 nan 0.000 0.453 49 S N 1.962 117.570 115.700 -0.153 0.000 2.457 49 S HA 0.466 4.939 4.470 0.006 0.000 0.289 49 S C -0.986 173.427 174.600 -0.312 0.000 1.163 49 S CA -0.549 57.494 58.200 -0.261 0.000 1.078 49 S CB 1.156 64.310 63.200 -0.077 0.000 0.987 49 S HN 0.604 nan 8.310 nan 0.000 0.482 50 Q N 2.485 121.960 119.800 -0.542 0.000 2.333 50 Q HA 0.424 4.768 4.340 0.006 0.000 0.267 50 Q C -1.592 174.029 176.000 -0.630 0.000 1.012 50 Q CA -0.732 54.707 55.803 -0.606 0.000 0.824 50 Q CB 0.887 28.986 28.738 -1.066 0.000 1.290 50 Q HN 0.661 nan 8.270 nan 0.000 0.449 51 Y N 4.301 124.294 120.300 -0.511 0.000 2.316 51 Y HA 0.574 5.127 4.550 0.005 0.000 0.331 51 Y C -1.615 174.010 175.900 -0.458 0.000 1.083 51 Y CA -0.577 57.307 58.100 -0.360 0.000 1.206 51 Y CB 0.511 38.875 38.460 -0.160 0.000 1.195 51 Y HN 0.585 nan 8.280 nan 0.000 0.497 52 F N 4.537 123.921 119.950 -0.944 0.000 2.507 52 F HA 0.576 5.107 4.527 0.007 0.000 0.325 52 F C 0.725 176.031 175.800 -0.823 0.000 1.116 52 F CA -0.528 57.076 58.000 -0.661 0.000 0.930 52 F CB 1.944 40.819 39.000 -0.208 0.000 1.146 52 F HN 0.687 nan 8.300 nan 0.000 0.447 53 A N 2.359 125.048 122.820 -0.218 0.000 1.984 53 A HA 0.127 4.451 4.320 0.006 0.000 0.214 53 A C 0.511 178.121 177.584 0.044 0.000 1.173 53 A CA 0.604 52.623 52.037 -0.029 0.000 0.673 53 A CB -0.328 18.749 19.000 0.127 0.000 0.830 53 A HN 0.689 nan 8.150 nan 0.000 0.453 54 N N -0.720 118.045 118.700 0.109 0.000 2.417 54 N HA 0.354 5.098 4.740 0.006 0.000 0.300 54 N C 0.809 176.273 175.510 -0.076 0.000 1.102 54 N CA 0.428 53.475 53.050 -0.005 0.000 0.886 54 N CB 1.673 40.096 38.487 -0.106 0.000 1.203 54 N HN 0.155 nan 8.380 nan 0.000 0.496 55 S N -1.158 114.396 115.700 -0.244 0.000 2.562 55 S HA 0.102 4.576 4.470 0.006 0.000 0.221 55 S C 0.324 174.479 174.600 -0.743 0.000 0.975 55 S CA 0.281 58.174 58.200 -0.511 0.000 0.918 55 S CB 0.011 63.022 63.200 -0.316 0.000 0.772 55 S HN 0.457 nan 8.310 nan 0.000 0.531 56 T N 1.654 115.932 114.554 -0.460 0.000 2.881 56 T HA 0.618 4.972 4.350 0.006 0.000 0.290 56 T C -1.469 173.031 174.700 -0.332 0.000 1.000 56 T CA -0.497 61.425 62.100 -0.297 0.000 0.978 56 T CB 1.495 70.244 68.868 -0.198 0.000 0.997 56 T HN 0.356 nan 8.240 nan 0.000 0.443 57 H N 0.820 119.950 119.070 0.100 0.000 2.928 57 H HA 0.464 5.024 4.556 0.007 0.000 0.371 57 H C -0.449 174.969 175.328 0.149 0.000 1.186 57 H CA -0.766 55.392 56.048 0.183 0.000 1.134 57 H CB 1.268 31.244 29.762 0.357 0.000 1.824 57 H HN 0.504 nan 8.280 nan 0.000 0.554 58 N N 0.833 119.685 118.700 0.253 0.000 2.479 58 N HA 0.493 5.236 4.740 0.006 0.000 0.285 58 N C -1.051 174.568 175.510 0.182 0.000 1.075 58 N CA -0.353 52.804 53.050 0.178 0.000 0.967 58 N CB 1.279 39.842 38.487 0.126 0.000 1.137 58 N HN 0.272 nan 8.380 nan 0.000 0.472 59 I N 0.896 121.532 120.570 0.110 0.000 2.499 59 I HA 0.309 4.483 4.170 0.006 0.000 0.288 59 I C -0.567 175.618 176.117 0.113 0.000 1.048 59 I CA -0.345 60.946 61.300 -0.015 0.000 1.062 59 I CB 1.933 39.898 38.000 -0.058 0.000 1.238 59 I HN 0.362 nan 8.210 nan 0.000 0.426 60 S N 4.188 119.889 115.700 0.002 0.000 2.536 60 S HA 0.806 5.279 4.470 0.006 0.000 0.298 60 S C -0.698 173.763 174.600 -0.232 0.000 1.083 60 S CA -0.684 57.508 58.200 -0.014 0.000 0.995 60 S CB 2.331 65.560 63.200 0.047 0.000 1.058 60 S HN 0.295 nan 8.310 nan 0.000 0.488 61 V N 2.667 122.275 119.914 -0.510 0.000 2.638 61 V HA 0.491 4.614 4.120 0.006 0.000 0.306 61 V C -0.141 175.652 176.094 -0.502 0.000 1.052 61 V CA -0.842 61.083 62.300 -0.625 0.000 0.885 61 V CB 1.845 33.110 31.823 -0.930 0.000 0.999 61 V HN 0.799 nan 8.190 nan 0.000 0.424 62 R N 2.576 122.525 120.500 -0.918 0.000 2.254 62 R HA 0.688 5.032 4.340 0.006 0.000 0.318 62 R C 0.082 175.835 176.300 -0.912 0.000 1.031 62 R CA 0.229 55.813 56.100 -0.859 0.000 0.905 62 R CB 1.147 30.674 30.300 -1.289 0.000 1.050 62 R HN 0.973 nan 8.270 nan 0.000 0.456 63 G N 1.279 109.573 108.800 -0.844 0.000 2.645 63 G HA2 0.719 4.683 3.960 0.006 0.000 0.292 63 G HA3 0.719 4.683 3.960 0.006 0.000 0.292 63 G C -1.925 172.602 174.900 -0.622 0.000 1.415 63 G CA -0.216 44.165 45.100 -1.198 0.000 0.785 63 G HN 0.798 nan 8.290 nan 0.000 0.483 64 A N -0.848 121.746 122.820 -0.376 0.000 2.610 64 A HA 0.868 5.192 4.320 0.006 0.000 0.291 64 A C -0.453 177.091 177.584 -0.068 0.000 1.086 64 A CA 0.080 52.101 52.037 -0.025 0.000 0.677 64 A CB 1.293 20.354 19.000 0.102 0.000 1.278 64 A HN 1.717 nan 8.150 nan 0.000 0.414 65 S N -0.507 115.185 115.700 -0.014 0.000 2.617 65 S HA 0.457 4.931 4.470 0.006 0.000 0.283 65 S C 1.441 175.867 174.600 -0.290 0.000 1.189 65 S CA 0.259 58.380 58.200 -0.132 0.000 1.036 65 S CB 0.947 64.149 63.200 0.004 0.000 1.014 65 S HN 1.739 nan 8.310 nan 0.000 0.522 66 S N 3.101 118.520 115.700 -0.469 0.000 2.474 66 S HA 0.078 4.552 4.470 0.006 0.000 0.235 66 S C 0.615 175.056 174.600 -0.265 0.000 0.997 66 S CA 0.342 58.341 58.200 -0.335 0.000 0.949 66 S CB -0.518 62.523 63.200 -0.266 0.000 0.766 66 S HN 0.700 nan 8.310 nan 0.000 0.517 67 N N -0.924 117.538 118.700 -0.397 0.000 2.831 67 N HA 0.548 5.291 4.740 0.006 0.000 0.276 67 N C 0.664 175.950 175.510 -0.373 0.000 1.416 67 N CA -0.044 52.641 53.050 -0.607 0.000 0.799 67 N CB 1.446 39.010 38.487 -1.538 0.000 1.554 67 N HN 0.127 nan 8.380 nan 0.000 0.541 68 A N 0.259 122.883 122.820 -0.326 0.000 1.972 68 A HA 0.050 4.373 4.320 0.006 0.000 0.219 68 A C 1.161 178.700 177.584 -0.074 0.000 1.169 68 A CA 1.848 53.795 52.037 -0.151 0.000 0.635 68 A CB -0.823 18.111 19.000 -0.110 0.000 0.810 68 A HN 0.633 nan 8.150 nan 0.000 0.446 69 G N -1.599 107.153 108.800 -0.080 0.000 2.509 69 G HA2 0.442 4.406 3.960 0.006 0.000 0.269 69 G HA3 0.442 4.406 3.960 0.006 0.000 0.269 69 G C -0.270 174.780 174.900 0.251 0.000 1.416 69 G CA 0.190 45.390 45.100 0.167 0.000 1.052 69 G HN 0.170 nan 8.290 nan 0.000 0.542 70 T N 0.365 115.125 114.554 0.343 0.000 2.845 70 T HA 0.581 4.934 4.350 0.006 0.000 0.288 70 T C 0.100 174.954 174.700 0.257 0.000 0.980 70 T CA 0.101 62.335 62.100 0.225 0.000 1.071 70 T CB 1.370 70.313 68.868 0.126 0.000 0.941 70 T HN 0.784 nan 8.240 nan 0.000 0.487 71 A N 3.546 126.488 122.820 0.205 0.000 2.342 71 A HA 0.717 5.041 4.320 0.006 0.000 0.323 71 A C -0.341 177.341 177.584 0.163 0.000 1.125 71 A CA -0.846 51.296 52.037 0.175 0.000 0.785 71 A CB 0.990 20.083 19.000 0.155 0.000 1.221 71 A HN 0.750 nan 8.150 nan 0.000 0.463 72 K N 1.186 121.656 120.400 0.116 0.000 2.324 72 K HA 0.633 4.957 4.320 0.006 0.000 0.253 72 K C -1.499 175.182 176.600 0.135 0.000 0.932 72 K CA -0.620 55.723 56.287 0.093 0.000 0.799 72 K CB 2.455 34.974 32.500 0.031 0.000 1.154 72 K HN 0.409 nan 8.250 nan 0.000 0.425 73 V N 2.972 123.000 119.914 0.189 0.000 2.407 73 V HA 0.146 4.270 4.120 0.006 0.000 0.291 73 V C -0.672 175.544 176.094 0.203 0.000 1.018 73 V CA -1.044 61.404 62.300 0.245 0.000 0.842 73 V CB 1.596 33.662 31.823 0.405 0.000 0.996 73 V HN 0.705 nan 8.190 nan 0.000 0.426 74 D N 3.275 123.754 120.400 0.132 0.000 2.382 74 D HA 0.345 4.989 4.640 0.006 0.000 0.245 74 D C -0.295 176.084 176.300 0.131 0.000 1.120 74 D CA -0.059 53.986 54.000 0.075 0.000 0.890 74 D CB 1.831 42.663 40.800 0.053 0.000 1.201 74 D HN 0.347 nan 8.370 nan 0.000 0.433 75 L N 3.182 124.445 121.223 0.067 0.000 2.272 75 L HA 0.359 4.703 4.340 0.006 0.000 0.289 75 L C -1.162 175.751 176.870 0.072 0.000 1.032 75 L CA -0.560 54.355 54.840 0.124 0.000 0.810 75 L CB 1.468 43.593 42.059 0.110 0.000 1.205 75 L HN 0.085 nan 8.230 nan 0.000 0.422 76 V N 6.802 126.771 119.914 0.093 0.000 2.409 76 V HA 0.509 4.633 4.120 0.006 0.000 0.291 76 V C -0.020 176.113 176.094 0.065 0.000 1.020 76 V CA -0.457 61.877 62.300 0.057 0.000 0.848 76 V CB 1.416 33.261 31.823 0.036 0.000 0.990 76 V HN 0.604 nan 8.190 nan 0.000 0.430 77 I N 3.594 124.197 120.570 0.054 0.000 2.410 77 I HA 0.568 4.741 4.170 0.006 0.000 0.286 77 I C 1.090 177.229 176.117 0.037 0.000 1.009 77 I CA -0.485 60.845 61.300 0.050 0.000 1.111 77 I CB 1.706 39.730 38.000 0.040 0.000 1.262 77 I HN 0.860 nan 8.210 nan 0.000 0.443 78 G N 4.316 113.129 108.800 0.021 0.000 2.305 78 G HA2 -0.162 3.802 3.960 0.006 0.000 0.287 78 G HA3 -0.162 3.802 3.960 0.006 0.000 0.287 78 G C 1.009 175.915 174.900 0.011 0.000 1.036 78 G CA 0.680 45.792 45.100 0.019 0.000 0.887 78 G HN 1.500 nan 8.290 nan 0.000 0.505 79 G N -3.273 105.527 108.800 0.000 0.000 2.179 79 G HA2 -0.070 3.894 3.960 0.006 0.000 0.260 79 G HA3 -0.070 3.894 3.960 0.006 0.000 0.260 79 G C 0.428 175.329 174.900 0.003 0.000 0.977 79 G CA 0.578 45.675 45.100 -0.005 0.000 0.641 79 G HN 1.692 nan 8.290 nan 0.000 0.533 80 V N 1.875 121.797 119.914 0.013 0.000 2.407 80 V HA 0.511 4.634 4.120 0.006 0.000 0.278 80 V C 0.779 176.882 176.094 0.014 0.000 1.037 80 V CA -0.012 62.296 62.300 0.013 0.000 0.900 80 V CB 1.537 33.373 31.823 0.021 0.000 0.983 80 V HN 0.249 nan 8.190 nan 0.000 0.459 81 T N 4.594 119.151 114.554 0.004 0.000 2.738 81 T HA 0.139 4.492 4.350 0.006 0.000 0.293 81 T C 1.090 175.781 174.700 -0.014 0.000 0.913 81 T CA -0.037 62.062 62.100 -0.002 0.000 1.103 81 T CB 0.872 69.737 68.868 -0.006 0.000 0.880 81 T HN 0.730 nan 8.240 nan 0.000 0.526 82 V N 1.268 121.172 119.914 -0.018 0.000 3.506 82 V HA 0.624 4.748 4.120 0.006 0.000 0.263 82 V C 0.896 176.941 176.094 -0.081 0.000 1.203 82 V CA 0.746 63.029 62.300 -0.028 0.000 1.133 82 V CB -0.708 31.119 31.823 0.006 0.000 0.802 82 V HN 0.965 nan 8.190 nan 0.000 0.459 83 G N -0.270 108.456 108.800 -0.124 0.000 2.320 83 G HA2 0.484 4.447 3.960 0.006 0.000 0.297 83 G HA3 0.484 4.447 3.960 0.006 0.000 0.297 83 G C -1.189 173.553 174.900 -0.263 0.000 1.344 83 G CA -0.086 44.895 45.100 -0.199 0.000 0.851 83 G HN 0.833 nan 8.290 nan 0.000 0.567 84 S N -0.734 114.778 115.700 -0.312 0.000 2.538 84 S HA 0.766 5.240 4.470 0.006 0.000 0.288 84 S C -1.173 173.196 174.600 -0.385 0.000 1.108 84 S CA -0.763 57.271 58.200 -0.277 0.000 0.971 84 S CB 1.746 64.877 63.200 -0.115 0.000 1.041 84 S HN 0.582 nan 8.310 nan 0.000 0.483 85 F N 2.039 121.907 119.950 -0.138 0.000 2.394 85 F HA 0.426 4.956 4.527 0.005 0.000 0.340 85 F C 0.939 176.463 175.800 -0.459 0.000 1.105 85 F CA -0.680 57.116 58.000 -0.341 0.000 1.124 85 F CB 0.872 39.626 39.000 -0.409 0.000 1.145 85 F HN 0.702 nan 8.300 nan 0.000 0.505 86 N N 2.810 121.299 118.700 -0.352 0.000 2.469 86 N HA 0.399 5.143 4.740 0.006 0.000 0.253 86 N C -1.758 173.465 175.510 -0.478 0.000 0.970 86 N CA -0.441 52.437 53.050 -0.287 0.000 0.940 86 N CB 0.449 38.851 38.487 -0.141 0.000 1.128 86 N HN 0.320 nan 8.380 nan 0.000 0.503 87 F N 2.236 122.230 119.950 0.072 0.000 2.325 87 F HA 0.299 4.829 4.527 0.006 0.000 0.369 87 F C 0.255 176.081 175.800 0.043 0.000 1.095 87 F CA -0.609 57.420 58.000 0.048 0.000 1.082 87 F CB 1.584 40.604 39.000 0.033 0.000 1.289 87 F HN 0.201 nan 8.300 nan 0.000 0.462 88 T N 2.529 117.180 114.554 0.161 0.000 2.771 88 T HA 0.680 5.034 4.350 0.006 0.000 0.281 88 T C 0.167 174.924 174.700 0.095 0.000 0.982 88 T CA -0.290 61.879 62.100 0.115 0.000 0.978 88 T CB 1.198 70.112 68.868 0.076 0.000 0.930 88 T HN 1.057 nan 8.240 nan 0.000 0.447 89 G N 2.629 111.464 108.800 0.058 0.000 2.699 89 G HA2 -0.164 3.800 3.960 0.006 0.000 0.686 89 G HA3 -0.164 3.800 3.960 0.006 0.000 0.686 89 G C 0.263 175.175 174.900 0.020 0.000 1.301 89 G CA -0.608 44.504 45.100 0.020 0.000 0.816 89 G HN 0.670 nan 8.290 nan 0.000 0.595 90 K N -0.540 119.856 120.400 -0.007 0.000 2.366 90 K HA 0.087 4.411 4.320 0.006 0.000 0.198 90 K C 1.208 177.819 176.600 0.019 0.000 1.044 90 K CA 1.164 57.450 56.287 -0.002 0.000 0.973 90 K CB 0.094 32.576 32.500 -0.029 0.000 0.767 90 K HN 0.493 nan 8.250 nan 0.000 0.475 91 T N 3.582 118.154 114.554 0.031 0.000 2.794 91 T HA 0.183 4.536 4.350 0.006 0.000 0.296 91 T C -2.475 172.275 174.700 0.082 0.000 0.949 91 T CA -1.458 60.667 62.100 0.043 0.000 1.101 91 T CB 1.196 70.086 68.868 0.037 0.000 0.905 91 T HN -0.091 nan 8.240 nan 0.000 0.516 92 P HA 0.201 nan 4.420 nan 0.000 0.266 92 P C -0.164 177.204 177.300 0.113 0.000 1.195 92 P CA -0.173 63.018 63.100 0.152 0.000 0.768 92 P CB 0.415 32.268 31.700 0.255 0.000 0.838 93 T N -1.368 113.266 114.554 0.132 0.000 2.883 93 T HA 0.516 4.870 4.350 0.006 0.000 0.296 93 T C -0.704 174.064 174.700 0.113 0.000 1.117 93 T CA -0.824 61.351 62.100 0.125 0.000 1.006 93 T CB 0.779 69.737 68.868 0.152 0.000 1.191 93 T HN -0.013 nan 8.240 nan 0.000 0.508 94 V N 2.890 122.843 119.914 0.066 0.000 2.383 94 V HA 0.424 4.548 4.120 0.006 0.000 0.275 94 V C -0.163 175.972 176.094 0.069 0.000 1.036 94 V CA -0.536 61.782 62.300 0.030 0.000 0.889 94 V CB 0.996 32.835 31.823 0.027 0.000 0.985 94 V HN 0.800 nan 8.190 nan 0.000 0.459 95 Q N 2.574 122.412 119.800 0.064 0.000 2.301 95 Q HA 0.664 5.007 4.340 0.006 0.000 0.267 95 Q C -0.531 175.570 176.000 0.168 0.000 1.035 95 Q CA -0.410 55.429 55.803 0.060 0.000 0.856 95 Q CB 2.462 31.139 28.738 -0.101 0.000 1.337 95 Q HN 0.731 nan 8.270 nan 0.000 0.450 96 T N 1.288 115.987 114.554 0.243 0.000 2.912 96 T HA 0.590 4.944 4.350 0.006 0.000 0.299 96 T C -0.560 174.241 174.700 0.169 0.000 1.052 96 T CA -0.554 61.699 62.100 0.254 0.000 0.996 96 T CB 0.987 69.928 68.868 0.121 0.000 1.070 96 T HN 0.289 nan 8.240 nan 0.000 0.465 97 L N 2.420 123.727 121.223 0.139 0.000 2.319 97 L HA 0.548 4.892 4.340 0.006 0.000 0.281 97 L C 0.048 176.939 176.870 0.034 0.000 1.005 97 L CA -0.606 54.217 54.840 -0.028 0.000 0.828 97 L CB 1.678 43.627 42.059 -0.183 0.000 1.227 97 L HN 0.571 nan 8.230 nan 0.000 0.415 98 S N 2.324 118.036 115.700 0.020 0.000 2.565 98 S HA 0.341 4.814 4.470 0.006 0.000 0.290 98 S C 0.172 174.787 174.600 0.026 0.000 1.150 98 S CA -0.621 57.600 58.200 0.036 0.000 1.058 98 S CB 1.039 64.255 63.200 0.028 0.000 1.032 98 S HN 0.748 nan 8.310 nan 0.000 0.510 99 N N 1.021 119.744 118.700 0.037 0.000 2.738 99 N HA -0.139 4.605 4.740 0.006 0.000 0.249 99 N C -1.045 174.474 175.510 0.015 0.000 1.047 99 N CA 0.466 53.525 53.050 0.015 0.000 0.707 99 N CB -1.080 37.404 38.487 -0.005 0.000 0.937 99 N HN 0.398 nan 8.380 nan 0.000 0.545 100 I N 1.143 121.748 120.570 0.059 0.000 2.325 100 I HA 0.134 4.308 4.170 0.006 0.000 0.291 100 I C 1.169 177.328 176.117 0.070 0.000 1.019 100 I CA 0.065 61.408 61.300 0.073 0.000 1.302 100 I CB 0.749 38.821 38.000 0.119 0.000 1.401 100 I HN -0.065 nan 8.210 nan 0.000 0.485 101 T N 7.392 121.935 114.554 -0.019 0.000 2.882 101 T HA 0.547 4.900 4.350 0.006 0.000 0.287 101 T C -0.230 174.408 174.700 -0.103 0.000 0.992 101 T CA -0.197 61.814 62.100 -0.149 0.000 1.076 101 T CB 0.859 69.650 68.868 -0.129 0.000 0.961 101 T HN 0.769 nan 8.240 nan 0.000 0.490 102 H N -0.656 118.356 119.070 -0.096 0.000 2.948 102 H HA 0.731 5.291 4.556 0.006 0.000 0.315 102 H C -0.718 174.547 175.328 -0.105 0.000 1.360 102 H CA -1.182 54.804 56.048 -0.104 0.000 1.125 102 H CB 0.337 30.005 29.762 -0.156 0.000 1.844 102 H HN 0.715 nan 8.280 nan 0.000 0.529 103 A N 0.660 123.537 122.820 0.095 0.000 2.366 103 A HA 0.505 4.829 4.320 0.006 0.000 0.249 103 A C 0.708 178.389 177.584 0.162 0.000 1.084 103 A CA 0.239 52.319 52.037 0.071 0.000 0.794 103 A CB -0.332 18.713 19.000 0.076 0.000 1.034 103 A HN 1.016 nan 8.150 nan 0.000 0.491 104 T N -1.095 113.507 114.554 0.079 0.000 2.880 104 T HA 0.722 5.076 4.350 0.006 0.000 0.279 104 T C 0.866 175.619 174.700 0.088 0.000 0.990 104 T CA 0.354 62.513 62.100 0.098 0.000 0.938 104 T CB 0.746 69.627 68.868 0.021 0.000 1.206 104 T HN 2.631 nan 8.240 nan 0.000 0.573 105 G N 0.448 109.246 108.800 -0.004 0.000 2.593 105 G HA2 -0.135 3.829 3.960 0.006 0.000 0.237 105 G HA3 -0.135 3.829 3.960 0.006 0.000 0.237 105 G C -1.045 173.884 174.900 0.048 0.000 1.312 105 G CA -0.165 44.974 45.100 0.064 0.000 0.896 105 G HN 0.980 nan 8.290 nan 0.000 0.574 106 D N 2.036 122.504 120.400 0.114 0.000 2.343 106 D HA 0.440 5.084 4.640 0.006 0.000 0.255 106 D C 0.290 176.586 176.300 -0.007 0.000 1.187 106 D CA 0.573 54.596 54.000 0.039 0.000 0.875 106 D CB 1.142 41.973 40.800 0.053 0.000 1.136 106 D HN 0.353 nan 8.370 nan 0.000 0.469 107 Q N 1.287 121.035 119.800 -0.088 0.000 2.331 107 Q HA 0.193 4.537 4.340 0.006 0.000 0.272 107 Q C -0.409 175.496 176.000 -0.159 0.000 1.062 107 Q CA -0.589 55.182 55.803 -0.053 0.000 0.806 107 Q CB 2.615 31.404 28.738 0.085 0.000 1.312 107 Q HN 0.481 nan 8.270 nan 0.000 0.431 108 E N 3.148 123.282 120.200 -0.110 0.000 2.376 108 E HA 0.136 4.490 4.350 0.006 0.000 0.266 108 E C -0.619 175.891 176.600 -0.150 0.000 1.009 108 E CA -0.216 56.095 56.400 -0.148 0.000 0.902 108 E CB 0.562 30.212 29.700 -0.083 0.000 0.972 108 E HN 0.322 nan 8.360 nan 0.000 0.439 109 I N 4.831 125.245 120.570 -0.261 0.000 2.354 109 I HA 0.318 4.491 4.170 0.006 0.000 0.292 109 I C 0.035 176.161 176.117 0.014 0.000 0.989 109 I CA -0.379 60.849 61.300 -0.120 0.000 1.188 109 I CB 1.034 38.890 38.000 -0.240 0.000 1.342 109 I HN 0.529 nan 8.210 nan 0.000 0.457 110 K N 6.837 127.294 120.400 0.095 0.000 2.427 110 K HA 0.713 5.037 4.320 0.006 0.000 0.252 110 K C -1.866 174.844 176.600 0.183 0.000 0.931 110 K CA -0.597 55.773 56.287 0.139 0.000 0.793 110 K CB 2.224 34.757 32.500 0.055 0.000 1.211 110 K HN 0.513 nan 8.250 nan 0.000 0.426 111 L N 2.928 124.286 121.223 0.225 0.000 2.341 111 L HA 0.811 5.155 4.340 0.006 0.000 0.278 111 L C -0.696 176.305 176.870 0.218 0.000 1.005 111 L CA -0.717 54.256 54.840 0.222 0.000 0.818 111 L CB 1.973 44.161 42.059 0.216 0.000 1.259 111 L HN 0.847 nan 8.230 nan 0.000 0.418 112 A N 3.257 126.191 122.820 0.190 0.000 2.594 112 A HA 0.673 4.996 4.320 0.006 0.000 0.295 112 A C -0.949 176.721 177.584 0.143 0.000 1.071 112 A CA -0.663 51.480 52.037 0.177 0.000 0.685 112 A CB 1.233 20.335 19.000 0.169 0.000 1.285 112 A HN 0.589 nan 8.150 nan 0.000 0.405 113 L N 1.301 122.598 121.223 0.123 0.000 2.514 113 L HA 0.068 4.412 4.340 0.006 0.000 0.280 113 L C 1.623 178.540 176.870 0.078 0.000 1.223 113 L CA -0.006 54.892 54.840 0.097 0.000 0.864 113 L CB 0.404 42.509 42.059 0.076 0.000 1.118 113 L HN 0.984 nan 8.230 nan 0.000 0.494 114 T N 0.096 114.687 114.554 0.061 0.000 2.746 114 T HA -0.088 4.266 4.350 0.006 0.000 0.267 114 T C 0.861 175.574 174.700 0.022 0.000 1.039 114 T CA 1.433 63.554 62.100 0.035 0.000 1.142 114 T CB -0.021 68.859 68.868 0.020 0.000 0.866 114 T HN 0.806 nan 8.240 nan 0.000 0.444 115 S N -0.285 115.425 115.700 0.016 0.000 2.715 115 S HA 0.541 5.015 4.470 0.006 0.000 0.307 115 S C 0.256 174.860 174.600 0.008 0.000 1.119 115 S CA -0.777 57.424 58.200 0.001 0.000 0.937 115 S CB 2.241 65.425 63.200 -0.027 0.000 1.150 115 S HN -0.006 nan 8.310 nan 0.000 0.521 116 D N -0.517 119.882 120.400 -0.002 0.000 2.369 116 D HA 0.181 4.824 4.640 0.006 0.000 0.231 116 D C 0.509 176.779 176.300 -0.051 0.000 0.967 116 D CA 0.935 54.935 54.000 -0.001 0.000 0.905 116 D CB 0.092 40.899 40.800 0.012 0.000 1.044 116 D HN 0.558 nan 8.370 nan 0.000 0.487 117 D N -1.347 119.010 120.400 -0.071 0.000 2.407 117 D HA 0.218 4.862 4.640 0.006 0.000 0.208 117 D C 1.652 177.854 176.300 -0.163 0.000 1.083 117 D CA 0.299 54.228 54.000 -0.119 0.000 0.844 117 D CB 0.593 41.342 40.800 -0.086 0.000 0.967 117 D HN 0.245 nan 8.370 nan 0.000 0.506 118 G N 0.162 108.882 108.800 -0.133 0.000 2.539 118 G HA2 0.031 3.994 3.960 0.006 0.000 0.215 118 G HA3 0.031 3.994 3.960 0.006 0.000 0.215 118 G C 0.877 175.662 174.900 -0.193 0.000 1.141 118 G CA 0.902 45.921 45.100 -0.135 0.000 0.806 118 G HN 0.358 nan 8.290 nan 0.000 0.533 119 T N -3.904 110.531 114.554 -0.199 0.000 2.838 119 T HA 0.525 4.879 4.350 0.006 0.000 0.292 119 T C -0.477 174.058 174.700 -0.276 0.000 1.113 119 T CA -1.134 60.833 62.100 -0.222 0.000 1.008 119 T CB 1.635 70.471 68.868 -0.054 0.000 1.259 119 T HN 0.160 nan 8.240 nan 0.000 0.520 120 W N 0.565 121.848 121.300 -0.028 0.000 1.716 120 W HA 0.407 5.070 4.660 0.006 0.000 0.389 120 W C 0.335 176.801 176.519 -0.089 0.000 1.745 120 W CA -0.418 56.894 57.345 -0.055 0.000 1.911 120 W CB 0.259 29.680 29.460 -0.064 0.000 1.416 120 W HN 0.557 nan 8.180 nan 0.000 0.750 121 D N 0.002 120.495 120.400 0.155 0.000 2.225 121 D HA 0.448 5.091 4.640 0.006 0.000 0.249 121 D C -0.584 175.531 176.300 -0.308 0.000 1.052 121 D CA -0.207 53.732 54.000 -0.102 0.000 0.909 121 D CB 1.291 42.012 40.800 -0.132 0.000 1.186 121 D HN 0.292 nan 8.370 nan 0.000 0.431 122 A N 1.785 124.427 122.820 -0.298 0.000 2.304 122 A HA 0.509 4.833 4.320 0.006 0.000 0.323 122 A C -1.300 176.095 177.584 -0.316 0.000 1.195 122 A CA -0.644 51.235 52.037 -0.263 0.000 0.826 122 A CB 0.437 19.425 19.000 -0.019 0.000 1.184 122 A HN 0.390 nan 8.150 nan 0.000 0.496 123 Y N 1.271 121.482 120.300 -0.149 0.000 2.335 123 Y HA 0.487 5.040 4.550 0.005 0.000 0.339 123 Y C 0.267 176.171 175.900 0.006 0.000 0.987 123 Y CA -1.066 56.972 58.100 -0.103 0.000 1.140 123 Y CB 1.626 39.925 38.460 -0.267 0.000 1.173 123 Y HN 0.444 nan 8.280 nan 0.000 0.486 124 V N 3.911 123.931 119.914 0.177 0.000 2.448 124 V HA 0.356 4.479 4.120 0.006 0.000 0.295 124 V C -0.030 175.953 176.094 -0.184 0.000 1.025 124 V CA -0.348 61.887 62.300 -0.109 0.000 0.859 124 V CB 1.782 33.539 31.823 -0.110 0.000 0.988 124 V HN 0.882 nan 8.190 nan 0.000 0.431 125 D N 5.069 125.006 120.400 -0.771 0.000 2.320 125 D HA 0.168 4.811 4.640 0.006 0.000 0.228 125 D C 0.151 176.244 176.300 -0.344 0.000 0.978 125 D CA 1.661 55.096 54.000 -0.941 0.000 0.905 125 D CB 0.353 40.095 40.800 -1.764 0.000 1.051 125 D HN 0.586 nan 8.370 nan 0.000 0.471 126 F N -1.137 118.601 119.950 -0.353 0.000 2.773 126 F HA 0.495 5.025 4.527 0.005 0.000 0.314 126 F C -1.448 174.232 175.800 -0.200 0.000 1.160 126 F CA -1.519 56.348 58.000 -0.221 0.000 0.920 126 F CB 0.886 39.768 39.000 -0.196 0.000 1.323 126 F HN -0.171 nan 8.300 nan 0.000 0.457 127 I N 0.861 121.559 120.570 0.213 0.000 2.646 127 I HA 0.571 4.745 4.170 0.006 0.000 0.299 127 I C -1.376 174.852 176.117 0.184 0.000 1.036 127 I CA -0.424 60.934 61.300 0.097 0.000 1.074 127 I CB 2.053 40.086 38.000 0.054 0.000 1.258 127 I HN 0.795 nan 8.210 nan 0.000 0.430 128 E N 5.896 126.125 120.200 0.048 0.000 2.263 128 E HA 0.365 4.718 4.350 0.006 0.000 0.268 128 E C -1.761 174.792 176.600 -0.078 0.000 0.884 128 E CA -0.542 55.900 56.400 0.070 0.000 0.766 128 E CB 2.171 31.947 29.700 0.127 0.000 1.196 128 E HN 0.335 nan 8.360 nan 0.000 0.416 129 F N 1.555 121.606 119.950 0.169 0.000 2.422 129 F HA 0.430 4.961 4.527 0.006 0.000 0.333 129 F C 0.677 176.616 175.800 0.232 0.000 1.095 129 F CA -0.315 57.809 58.000 0.207 0.000 1.038 129 F CB 1.759 40.861 39.000 0.170 0.000 1.156 129 F HN 0.320 nan 8.300 nan 0.000 0.483 130 S N 2.444 118.409 115.700 0.443 0.000 2.607 130 S HA 0.797 5.271 4.470 0.006 0.000 0.273 130 S C -1.092 173.690 174.600 0.303 0.000 1.148 130 S CA -1.054 57.343 58.200 0.328 0.000 0.833 130 S CB 1.354 64.669 63.200 0.192 0.000 1.130 130 S HN 0.509 nan 8.310 nan 0.000 0.470 131 L N 0.000 121.322 121.223 0.165 0.000 2.949 131 L HA 0.000 4.344 4.340 0.006 0.000 0.249 131 L CA 0.000 54.855 54.840 0.026 0.000 0.813 131 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502