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 1gfl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTFSYGVQC FSRYPDHMKR HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYNSHNV DATA SEQUENCE YIMADKQKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 S N 0.659 116.345 115.700 -0.024 0.000 2.540 2 S HA 0.581 5.050 4.470 -0.000 0.000 0.275 2 S C -0.854 173.731 174.600 -0.026 0.000 1.123 2 S CA -0.494 57.686 58.200 -0.033 0.000 0.907 2 S CB 1.566 64.733 63.200 -0.054 0.000 1.081 2 S HN 0.381 nan 8.310 nan 0.000 0.476 3 K N 1.289 121.673 120.400 -0.027 0.000 2.414 3 K HA 0.379 4.699 4.320 -0.000 0.000 0.272 3 K C 1.360 177.953 176.600 -0.012 0.000 0.993 3 K CA 1.625 57.899 56.287 -0.021 0.000 0.964 3 K CB 0.489 32.973 32.500 -0.026 0.000 0.925 3 K HN 1.256 nan 8.250 nan 0.000 0.487 4 G N 2.570 111.375 108.800 0.007 0.000 2.397 4 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.211 4 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.211 4 G C 1.034 176.038 174.900 0.173 0.000 1.077 4 G CA 0.342 45.480 45.100 0.062 0.000 0.649 4 G HN 0.704 nan 8.290 nan 0.000 0.511 5 E N 1.283 121.551 120.200 0.114 0.000 2.086 5 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 5 E C 2.210 178.920 176.600 0.183 0.000 1.012 5 E CA 1.967 58.457 56.400 0.149 0.000 0.812 5 E CB -0.222 29.512 29.700 0.056 0.000 0.743 5 E HN 0.824 nan 8.360 nan 0.000 0.453 6 E N 0.719 120.966 120.200 0.079 0.000 2.267 6 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 6 E C 1.831 178.419 176.600 -0.020 0.000 0.998 6 E CA 0.891 57.308 56.400 0.028 0.000 0.830 6 E CB -0.349 29.342 29.700 -0.016 0.000 0.751 6 E HN 0.294 nan 8.360 nan 0.000 0.491 7 L N -0.622 120.554 121.223 -0.080 0.000 2.465 7 L HA 0.008 4.348 4.340 -0.000 0.000 0.224 7 L C 0.885 177.540 176.870 -0.358 0.000 1.145 7 L CA 0.574 55.198 54.840 -0.360 0.000 0.834 7 L CB -0.010 41.641 42.059 -0.680 0.000 0.944 7 L HN 0.112 nan 8.230 nan 0.000 0.451 8 F N -1.850 118.130 119.950 0.051 0.000 2.683 8 F HA 0.061 4.588 4.527 -0.000 0.000 0.306 8 F C 2.164 178.032 175.800 0.113 0.000 1.102 8 F CA 0.151 58.219 58.000 0.113 0.000 1.244 8 F CB -0.137 38.902 39.000 0.065 0.000 1.029 8 F HN -0.022 nan 8.300 nan 0.000 0.545 9 T N -2.623 112.048 114.554 0.195 0.000 2.904 9 T HA 0.143 4.493 4.350 -0.000 0.000 0.267 9 T C 1.430 176.214 174.700 0.140 0.000 1.059 9 T CA 0.963 63.153 62.100 0.150 0.000 1.137 9 T CB -0.391 68.530 68.868 0.088 0.000 0.879 9 T HN 0.177 nan 8.240 nan 0.000 0.467 10 G N 0.651 109.525 108.800 0.124 0.000 2.736 10 G HA2 0.547 4.507 3.960 -0.000 0.000 0.229 10 G HA3 0.547 4.507 3.960 -0.000 0.000 0.229 10 G C -0.962 174.025 174.900 0.144 0.000 1.380 10 G CA -0.691 44.474 45.100 0.109 0.000 1.040 10 G HN 0.282 nan 8.290 nan 0.000 0.568 11 V N 0.212 120.184 119.914 0.097 0.000 2.432 11 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 11 V C -0.108 176.040 176.094 0.090 0.000 1.043 11 V CA -0.399 61.951 62.300 0.083 0.000 0.925 11 V CB 1.124 32.958 31.823 0.018 0.000 0.985 11 V HN 0.344 nan 8.190 nan 0.000 0.466 12 V N 7.904 127.901 119.914 0.137 0.000 2.417 12 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 12 V C -2.279 173.843 176.094 0.047 0.000 1.024 12 V CA -2.117 60.288 62.300 0.174 0.000 0.861 12 V CB 1.885 33.959 31.823 0.418 0.000 0.985 12 V HN 0.744 nan 8.190 nan 0.000 0.436 13 P HA 0.306 nan 4.420 nan 0.000 0.268 13 P C -0.746 176.536 177.300 -0.031 0.000 1.205 13 P CA 0.179 63.263 63.100 -0.027 0.000 0.771 13 P CB 0.534 32.228 31.700 -0.011 0.000 0.858 14 I N 2.903 123.424 120.570 -0.082 0.000 2.509 14 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 14 I C -0.556 175.522 176.117 -0.065 0.000 1.020 14 I CA -0.958 60.304 61.300 -0.065 0.000 1.088 14 I CB 1.833 39.768 38.000 -0.108 0.000 1.267 14 I HN 0.080 nan 8.210 nan 0.000 0.430 15 L N 6.751 127.955 121.223 -0.031 0.000 2.362 15 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 15 L C -0.756 176.129 176.870 0.025 0.000 0.998 15 L CA -0.694 54.133 54.840 -0.021 0.000 0.820 15 L CB 2.062 44.113 42.059 -0.014 0.000 1.270 15 L HN 0.251 nan 8.230 nan 0.000 0.415 16 V N 3.887 123.830 119.914 0.048 0.000 2.588 16 V HA 0.550 4.670 4.120 -0.000 0.000 0.304 16 V C -0.587 175.589 176.094 0.137 0.000 1.042 16 V CA -0.715 61.669 62.300 0.140 0.000 0.877 16 V CB 2.359 34.352 31.823 0.282 0.000 0.996 16 V HN 0.732 nan 8.190 nan 0.000 0.425 17 E N 3.924 124.214 120.200 0.149 0.000 2.263 17 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 17 E C -1.788 174.905 176.600 0.156 0.000 0.884 17 E CA -0.600 55.881 56.400 0.136 0.000 0.766 17 E CB 2.531 32.280 29.700 0.081 0.000 1.196 17 E HN 0.423 nan 8.360 nan 0.000 0.416 18 L N 3.071 124.400 121.223 0.175 0.000 2.408 18 L HA 0.594 4.934 4.340 -0.000 0.000 0.268 18 L C -1.609 175.274 176.870 0.022 0.000 0.986 18 L CA -0.398 54.530 54.840 0.147 0.000 0.820 18 L CB 1.837 44.092 42.059 0.326 0.000 1.303 18 L HN 0.604 nan 8.230 nan 0.000 0.411 19 D N 3.604 123.955 120.400 -0.081 0.000 2.629 19 D HA 0.691 5.331 4.640 -0.000 0.000 0.250 19 D C -0.276 175.815 176.300 -0.347 0.000 1.126 19 D CA -0.042 53.837 54.000 -0.202 0.000 0.852 19 D CB 2.632 43.358 40.800 -0.124 0.000 1.335 19 D HN 0.833 nan 8.370 nan 0.000 0.518 20 G N 0.617 108.998 108.800 -0.697 0.000 2.680 20 G HA2 0.521 4.481 3.960 -0.000 0.000 0.290 20 G HA3 0.521 4.481 3.960 -0.000 0.000 0.290 20 G C -1.612 172.846 174.900 -0.738 0.000 1.355 20 G CA -0.437 44.169 45.100 -0.824 0.000 0.903 20 G HN 0.323 nan 8.290 nan 0.000 0.474 21 D N -0.490 119.694 120.400 -0.361 0.000 2.764 21 D HA 0.384 5.024 4.640 -0.000 0.000 0.227 21 D C -1.466 174.867 176.300 0.056 0.000 1.347 21 D CA -0.261 53.677 54.000 -0.104 0.000 0.953 21 D CB 1.908 42.657 40.800 -0.084 0.000 1.476 21 D HN 0.253 nan 8.370 nan 0.000 0.585 22 V N 5.401 125.440 119.914 0.209 0.000 2.409 22 V HA 0.431 4.550 4.120 -0.000 0.000 0.290 22 V C 0.871 177.137 176.094 0.287 0.000 1.017 22 V CA -0.745 61.691 62.300 0.227 0.000 0.841 22 V CB 1.081 32.979 31.823 0.125 0.000 1.003 22 V HN 0.846 nan 8.190 nan 0.000 0.426 23 N N 3.945 122.804 118.700 0.264 0.000 2.725 23 N HA -0.259 4.480 4.740 -0.000 0.000 0.249 23 N C 1.187 176.736 175.510 0.066 0.000 1.103 23 N CA 0.711 53.891 53.050 0.217 0.000 0.707 23 N CB -0.597 38.078 38.487 0.313 0.000 1.043 23 N HN 1.338 nan 8.380 nan 0.000 0.553 24 G N -0.776 108.044 108.800 0.032 0.000 2.268 24 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.240 24 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.240 24 G C -0.101 174.734 174.900 -0.108 0.000 1.010 24 G CA 0.524 45.579 45.100 -0.075 0.000 0.618 24 G HN 0.665 nan 8.290 nan 0.000 0.516 25 H N 2.066 121.177 119.070 0.067 0.000 2.899 25 H HA 0.522 5.078 4.556 -0.000 0.000 0.303 25 H C 0.637 176.052 175.328 0.146 0.000 1.042 25 H CA 0.456 56.560 56.048 0.094 0.000 1.479 25 H CB 0.669 30.483 29.762 0.087 0.000 1.493 25 H HN 0.219 nan 8.280 nan 0.000 0.534 26 K N 3.936 124.447 120.400 0.186 0.000 2.123 26 K HA 0.458 4.778 4.320 -0.000 0.000 0.259 26 K C -0.843 175.859 176.600 0.170 0.000 0.960 26 K CA -0.735 55.590 56.287 0.064 0.000 0.872 26 K CB 1.754 34.241 32.500 -0.021 0.000 1.079 26 K HN 0.530 nan 8.250 nan 0.000 0.440 27 F N -2.551 117.390 119.950 -0.015 0.000 2.719 27 F HA 0.504 5.031 4.527 -0.000 0.000 0.309 27 F C -1.092 174.705 175.800 -0.005 0.000 1.138 27 F CA -0.979 57.011 58.000 -0.017 0.000 0.943 27 F CB 1.258 40.225 39.000 -0.055 0.000 1.304 27 F HN 0.234 nan 8.300 nan 0.000 0.445 28 S N 0.916 116.681 115.700 0.109 0.000 2.542 28 S HA 0.833 5.303 4.470 -0.000 0.000 0.293 28 S C -1.276 173.470 174.600 0.243 0.000 1.089 28 S CA -0.651 57.598 58.200 0.081 0.000 0.961 28 S CB 2.007 65.237 63.200 0.050 0.000 1.062 28 S HN 1.377 nan 8.310 nan 0.000 0.483 29 V N 0.835 120.910 119.914 0.270 0.000 2.841 29 V HA 0.854 4.973 4.120 -0.000 0.000 0.310 29 V C -0.878 175.364 176.094 0.248 0.000 1.090 29 V CA -0.230 62.265 62.300 0.326 0.000 0.930 29 V CB 2.061 34.188 31.823 0.506 0.000 1.014 29 V HN 0.775 nan 8.190 nan 0.000 0.425 30 S N 3.223 119.044 115.700 0.203 0.000 2.537 30 S HA 0.969 5.439 4.470 -0.000 0.000 0.301 30 S C 0.042 174.704 174.600 0.104 0.000 1.092 30 S CA -0.031 58.248 58.200 0.132 0.000 1.048 30 S CB 1.655 64.902 63.200 0.078 0.000 1.053 30 S HN 1.538 nan 8.310 nan 0.000 0.501 31 G N 1.040 109.853 108.800 0.021 0.000 2.659 31 G HA2 0.699 4.659 3.960 -0.000 0.000 0.296 31 G HA3 0.699 4.659 3.960 -0.000 0.000 0.296 31 G C -1.773 172.971 174.900 -0.260 0.000 1.369 31 G CA -0.871 44.073 45.100 -0.260 0.000 0.937 31 G HN 0.681 nan 8.290 nan 0.000 0.485 32 E N -0.405 119.576 120.200 -0.364 0.000 2.408 32 E HA 0.848 5.198 4.350 -0.000 0.000 0.275 32 E C -0.014 176.396 176.600 -0.317 0.000 0.935 32 E CA -0.900 55.346 56.400 -0.257 0.000 0.775 32 E CB 2.489 32.086 29.700 -0.172 0.000 1.277 32 E HN 1.235 nan 8.360 nan 0.000 0.455 33 G N 0.685 109.339 108.800 -0.243 0.000 2.393 33 G HA2 0.407 4.367 3.960 -0.000 0.000 0.264 33 G HA3 0.407 4.367 3.960 -0.000 0.000 0.264 33 G C -1.726 173.043 174.900 -0.218 0.000 1.221 33 G CA -0.359 44.594 45.100 -0.245 0.000 0.912 33 G HN 0.797 nan 8.290 nan 0.000 0.483 34 E N -1.281 118.765 120.200 -0.257 0.000 2.392 34 E HA 0.610 4.960 4.350 -0.000 0.000 0.279 34 E C -0.598 175.747 176.600 -0.424 0.000 0.964 34 E CA -1.043 55.190 56.400 -0.278 0.000 0.777 34 E CB 2.137 31.729 29.700 -0.180 0.000 1.249 34 E HN 1.118 nan 8.360 nan 0.000 0.449 35 G N 0.670 109.112 108.800 -0.596 0.000 2.542 35 G HA2 0.454 4.414 3.960 -0.000 0.000 0.311 35 G HA3 0.454 4.414 3.960 -0.000 0.000 0.311 35 G C -1.543 173.211 174.900 -0.242 0.000 1.298 35 G CA -0.469 44.061 45.100 -0.951 0.000 0.973 35 G HN 0.448 nan 8.290 nan 0.000 0.487 36 D N 1.578 121.970 120.400 -0.013 0.000 2.420 36 D HA 0.450 5.090 4.640 -0.000 0.000 0.255 36 D C 1.026 177.510 176.300 0.305 0.000 1.185 36 D CA -0.278 53.831 54.000 0.182 0.000 0.904 36 D CB 1.446 42.289 40.800 0.071 0.000 1.102 36 D HN 0.345 nan 8.370 nan 0.000 0.534 37 A N 2.455 125.535 122.820 0.434 0.000 2.066 37 A HA -0.048 4.271 4.320 -0.000 0.000 0.218 37 A C 1.918 179.643 177.584 0.235 0.000 1.157 37 A CA 1.099 53.334 52.037 0.330 0.000 0.670 37 A CB -0.120 19.032 19.000 0.252 0.000 0.804 37 A HN 0.524 nan 8.150 nan 0.000 0.453 38 T N -1.916 112.782 114.554 0.240 0.000 2.821 38 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 38 T C 1.643 176.471 174.700 0.213 0.000 1.046 38 T CA 1.679 63.897 62.100 0.196 0.000 1.139 38 T CB -0.294 68.686 68.868 0.185 0.000 0.871 38 T HN 0.605 nan 8.240 nan 0.000 0.454 39 Y N 0.616 120.983 120.300 0.113 0.000 2.497 39 Y HA 0.368 4.918 4.550 -0.000 0.000 0.265 39 Y C 1.560 177.540 175.900 0.133 0.000 1.111 39 Y CA 0.289 58.460 58.100 0.117 0.000 1.288 39 Y CB 0.311 38.844 38.460 0.123 0.000 1.082 39 Y HN 0.297 nan 8.280 nan 0.000 0.536 40 G N 1.459 110.448 108.800 0.315 0.000 2.204 40 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 40 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 40 G C -0.236 174.786 174.900 0.204 0.000 1.062 40 G CA 0.350 45.585 45.100 0.226 0.000 0.798 40 G HN 0.515 nan 8.290 nan 0.000 0.496 41 K N -0.598 119.882 120.400 0.133 0.000 2.422 41 K HA 0.867 5.187 4.320 -0.000 0.000 0.251 41 K C -0.639 175.817 176.600 -0.239 0.000 0.933 41 K CA -1.224 54.971 56.287 -0.153 0.000 0.798 41 K CB 1.843 34.206 32.500 -0.230 0.000 1.238 41 K HN 0.180 nan 8.250 nan 0.000 0.428 42 L N 2.105 123.122 121.223 -0.344 0.000 2.386 42 L HA 0.544 4.883 4.340 -0.000 0.000 0.271 42 L C -0.942 175.742 176.870 -0.311 0.000 0.993 42 L CA -0.728 53.920 54.840 -0.320 0.000 0.819 42 L CB 2.777 44.701 42.059 -0.225 0.000 1.294 42 L HN 0.809 nan 8.230 nan 0.000 0.414 43 T N 3.796 118.182 114.554 -0.280 0.000 2.840 43 T HA 0.726 5.076 4.350 -0.000 0.000 0.287 43 T C -0.622 173.929 174.700 -0.247 0.000 0.991 43 T CA -0.428 61.532 62.100 -0.233 0.000 0.964 43 T CB 1.247 69.989 68.868 -0.210 0.000 0.954 43 T HN 0.249 nan 8.240 nan 0.000 0.438 44 L N 2.492 123.562 121.223 -0.255 0.000 2.422 44 L HA 0.638 4.978 4.340 -0.000 0.000 0.264 44 L C -0.421 176.118 176.870 -0.551 0.000 0.984 44 L CA -0.905 53.665 54.840 -0.450 0.000 0.819 44 L CB 2.624 44.390 42.059 -0.488 0.000 1.330 44 L HN 0.393 nan 8.230 nan 0.000 0.410 45 K N 2.187 122.172 120.400 -0.692 0.000 2.345 45 K HA 0.655 4.975 4.320 -0.000 0.000 0.255 45 K C -1.788 174.334 176.600 -0.797 0.000 0.934 45 K CA -0.446 55.510 56.287 -0.552 0.000 0.801 45 K CB 1.264 33.595 32.500 -0.281 0.000 1.137 45 K HN 0.304 nan 8.250 nan 0.000 0.424 46 F N 4.463 124.292 119.950 -0.202 0.000 2.495 46 F HA 0.497 5.024 4.527 -0.000 0.000 0.327 46 F C 0.032 175.798 175.800 -0.058 0.000 1.103 46 F CA -1.017 56.862 58.000 -0.201 0.000 0.949 46 F CB 1.342 40.138 39.000 -0.340 0.000 1.142 46 F HN 0.153 nan 8.300 nan 0.000 0.457 47 I N 2.209 122.935 120.570 0.260 0.000 2.465 47 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 47 I C -0.499 175.872 176.117 0.424 0.000 1.014 47 I CA -0.714 60.766 61.300 0.300 0.000 1.093 47 I CB 1.584 39.672 38.000 0.147 0.000 1.267 47 I HN 0.609 nan 8.210 nan 0.000 0.431 48 C N 6.293 125.899 119.300 0.510 0.000 2.540 48 C HA 0.204 4.663 4.460 -0.000 0.000 0.377 48 C C 1.884 177.013 174.990 0.231 0.000 1.274 48 C CA -0.060 59.172 59.018 0.357 0.000 1.718 48 C CB -0.856 27.050 27.740 0.276 0.000 2.391 48 C HN 0.972 nan 8.230 nan 0.000 0.565 49 T N 0.685 115.354 114.554 0.192 0.000 3.088 49 T HA -0.060 4.290 4.350 -0.000 0.000 0.259 49 T C 1.145 175.911 174.700 0.110 0.000 1.122 49 T CA 1.269 63.448 62.100 0.132 0.000 1.095 49 T CB -0.364 68.568 68.868 0.108 0.000 0.930 49 T HN 0.838 nan 8.240 nan 0.000 0.508 50 T N -1.909 112.721 114.554 0.127 0.000 3.176 50 T HA 0.641 4.991 4.350 -0.000 0.000 0.263 50 T C 1.132 175.888 174.700 0.093 0.000 1.021 50 T CA 0.059 62.222 62.100 0.105 0.000 0.905 50 T CB 0.089 69.029 68.868 0.120 0.000 1.057 50 T HN 0.806 nan 8.240 nan 0.000 0.558 51 G N 1.375 110.231 108.800 0.094 0.000 2.348 51 G HA2 0.004 3.964 3.960 -0.000 0.000 0.199 51 G HA3 0.004 3.964 3.960 -0.000 0.000 0.199 51 G C -1.509 173.435 174.900 0.074 0.000 1.235 51 G CA -1.000 44.144 45.100 0.072 0.000 1.264 51 G HN 0.461 nan 8.290 nan 0.000 0.543 52 K N 0.571 120.991 120.400 0.033 0.000 2.185 52 K HA 0.622 4.942 4.320 -0.000 0.000 0.269 52 K C 0.368 176.912 176.600 -0.094 0.000 0.987 52 K CA -0.645 55.643 56.287 0.001 0.000 0.865 52 K CB 1.606 34.093 32.500 -0.023 0.000 1.090 52 K HN 0.416 nan 8.250 nan 0.000 0.450 53 L N 6.030 127.136 121.223 -0.196 0.000 2.499 53 L HA 0.057 4.397 4.340 -0.000 0.000 0.273 53 L C -1.346 175.264 176.870 -0.432 0.000 1.195 53 L CA -0.842 53.699 54.840 -0.498 0.000 0.882 53 L CB 0.922 42.406 42.059 -0.958 0.000 1.133 53 L HN 0.637 nan 8.230 nan 0.000 0.483 54 P HA -0.003 nan 4.420 nan 0.000 0.240 54 P C -0.008 177.084 177.300 -0.347 0.000 1.190 54 P CA 0.444 63.324 63.100 -0.368 0.000 0.781 54 P CB 0.219 31.706 31.700 -0.354 0.000 0.931 55 V N -4.660 114.900 119.914 -0.589 0.000 3.019 55 V HA 0.687 4.807 4.120 -0.000 0.000 0.317 55 V C -3.043 172.689 176.094 -0.603 0.000 1.094 55 V CA -3.384 58.525 62.300 -0.652 0.000 1.000 55 V CB 1.052 32.500 31.823 -0.624 0.000 1.060 55 V HN -0.323 nan 8.190 nan 0.000 0.443 56 P HA 0.182 nan 4.420 nan 0.000 0.271 56 P C -0.184 177.037 177.300 -0.132 0.000 1.216 56 P CA 0.209 63.129 63.100 -0.300 0.000 0.771 56 P CB 0.367 31.895 31.700 -0.287 0.000 0.864 57 W N 4.338 125.670 121.300 0.054 0.000 2.321 57 W HA -0.140 4.520 4.660 -0.000 0.000 0.306 57 W C -0.657 175.928 176.519 0.110 0.000 1.217 57 W CA 1.427 58.849 57.345 0.129 0.000 1.257 57 W CB -2.378 27.263 29.460 0.303 0.000 1.145 57 W HN 0.549 nan 8.180 nan 0.000 0.509 58 P HA -0.176 nan 4.420 nan 0.000 0.219 58 P C 1.580 179.072 177.300 0.319 0.000 1.146 58 P CA 2.545 65.850 63.100 0.342 0.000 0.808 58 P CB -0.547 31.331 31.700 0.296 0.000 0.779 59 T N -3.817 110.786 114.554 0.081 0.000 3.072 59 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 59 T C 1.370 176.247 174.700 0.295 0.000 1.127 59 T CA 0.818 63.009 62.100 0.152 0.000 1.107 59 T CB -0.898 67.920 68.868 -0.084 0.000 0.910 59 T HN 0.087 nan 8.240 nan 0.000 0.513 60 L N 0.005 121.277 121.223 0.082 0.000 2.693 60 L HA 0.310 4.650 4.340 -0.000 0.000 0.235 60 L C 2.331 179.010 176.870 -0.319 0.000 1.127 60 L CA -0.157 54.523 54.840 -0.266 0.000 0.914 60 L CB 0.161 41.802 42.059 -0.697 0.000 1.193 60 L HN 0.093 nan 8.230 nan 0.000 0.502 61 V N 0.627 120.548 119.914 0.012 0.000 2.332 61 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 61 V C 2.715 178.801 176.094 -0.013 0.000 1.055 61 V CA 2.744 65.044 62.300 -0.001 0.000 1.038 61 V CB -0.723 30.968 31.823 -0.220 0.000 0.651 61 V HN 0.669 nan 8.190 nan 0.000 0.450 62 T N -3.851 110.682 114.554 -0.036 0.000 2.951 62 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 62 T C 1.735 176.519 174.700 0.139 0.000 1.073 62 T CA 1.620 63.686 62.100 -0.057 0.000 1.134 62 T CB -0.394 68.426 68.868 -0.080 0.000 0.884 62 T HN 0.441 nan 8.240 nan 0.000 0.479 63 T N 1.564 116.144 114.554 0.044 0.000 2.770 63 T HA 0.118 4.468 4.350 -0.000 0.000 0.263 63 T C 1.360 176.116 174.700 0.093 0.000 1.039 63 T CA 0.884 62.989 62.100 0.010 0.000 1.142 63 T CB -0.423 68.342 68.868 -0.172 0.000 0.868 63 T HN 0.317 nan 8.240 nan 0.000 0.435 64 F N 1.097 121.056 119.950 0.015 0.000 2.134 64 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 64 F C 2.497 178.386 175.800 0.148 0.000 1.097 64 F CA 0.513 58.508 58.000 -0.008 0.000 1.264 64 F CB -0.835 37.901 39.000 -0.440 0.000 1.001 64 F HN 0.133 nan 8.300 nan 0.000 0.479 65 S N -2.139 113.780 115.700 0.365 0.000 3.375 65 S HA 0.111 4.581 4.470 -0.000 0.000 0.178 65 S C 1.019 175.832 174.600 0.355 0.000 0.868 65 S CA 0.153 58.553 58.200 0.334 0.000 1.129 65 S CB -0.830 62.553 63.200 0.305 0.000 1.035 65 S HN 0.183 nan 8.310 nan 0.000 0.840 66 Y N 1.265 121.612 120.300 0.078 0.000 2.660 66 Y HA -0.259 4.291 4.550 -0.000 0.000 0.201 66 Y C 1.664 177.653 175.900 0.148 0.000 1.272 66 Y CA 0.833 58.979 58.100 0.076 0.000 1.940 66 Y CB -2.572 35.887 38.460 -0.002 0.000 1.050 66 Y HN 0.396 nan 8.280 nan 0.000 0.758 67 G N -0.225 108.776 108.800 0.335 0.000 2.595 67 G HA2 0.247 4.207 3.960 -0.000 0.000 0.213 67 G HA3 0.247 4.207 3.960 -0.000 0.000 0.213 67 G C 0.475 175.548 174.900 0.288 0.000 1.141 67 G CA 0.695 45.978 45.100 0.305 0.000 0.806 67 G HN 0.510 nan 8.290 nan 0.000 0.530 68 V N -1.889 118.180 119.914 0.259 0.000 2.454 68 V HA 0.422 4.542 4.120 -0.000 0.000 0.255 68 V C 0.515 176.710 176.094 0.169 0.000 1.009 68 V CA -0.545 61.920 62.300 0.274 0.000 1.149 68 V CB 0.348 32.401 31.823 0.384 0.000 1.418 68 V HN 0.198 nan 8.190 nan 0.000 0.567 69 Q N 0.491 120.263 119.800 -0.047 0.000 2.482 69 Q HA -0.009 4.331 4.340 -0.000 0.000 0.209 69 Q C 1.936 177.610 176.000 -0.545 0.000 0.961 69 Q CA 1.165 56.708 55.803 -0.434 0.000 0.945 69 Q CB 0.064 28.254 28.738 -0.912 0.000 1.012 69 Q HN 1.083 nan 8.270 nan 0.000 0.515 70 C N -1.552 117.588 119.300 -0.267 0.000 2.449 70 C HA 0.044 4.503 4.460 -0.000 0.000 0.283 70 C C 1.531 176.095 174.990 -0.710 0.000 1.453 70 C CA -0.329 58.458 59.018 -0.385 0.000 1.779 70 C CB -1.298 26.273 27.740 -0.281 0.000 1.779 70 C HN 0.263 nan 8.230 nan 0.000 0.546 71 F N 2.082 121.945 119.950 -0.144 0.000 2.773 71 F HA 0.215 4.742 4.527 -0.000 0.000 0.304 71 F C 1.545 177.312 175.800 -0.055 0.000 1.129 71 F CA -0.055 57.904 58.000 -0.070 0.000 1.378 71 F CB -0.551 38.462 39.000 0.022 0.000 1.095 71 F HN 0.019 nan 8.300 nan 0.000 0.565 72 S N 1.102 116.813 115.700 0.019 0.000 2.552 72 S HA 0.001 4.471 4.470 -0.000 0.000 0.289 72 S C 0.550 175.222 174.600 0.120 0.000 1.304 72 S CA -0.444 57.782 58.200 0.044 0.000 1.063 72 S CB 0.326 63.561 63.200 0.058 0.000 0.848 72 S HN 0.315 nan 8.310 nan 0.000 0.499 73 R N 2.252 122.794 120.500 0.070 0.000 2.248 73 R HA 0.170 4.510 4.340 -0.000 0.000 0.328 73 R C -1.568 174.736 176.300 0.007 0.000 1.067 73 R CA -0.138 56.005 56.100 0.072 0.000 0.924 73 R CB 0.150 30.471 30.300 0.034 0.000 1.013 73 R HN 0.545 nan 8.270 nan 0.000 0.454 74 Y N 6.481 126.753 120.300 -0.045 0.000 2.335 74 Y HA 0.320 4.870 4.550 -0.000 0.000 0.339 74 Y C -1.785 174.067 175.900 -0.080 0.000 0.987 74 Y CA -2.577 55.475 58.100 -0.078 0.000 1.140 74 Y CB 1.400 39.815 38.460 -0.074 0.000 1.173 74 Y HN 0.637 nan 8.280 nan 0.000 0.486 75 P HA 0.001 nan 4.420 nan 0.000 0.267 75 P C 0.153 177.454 177.300 0.001 0.000 1.200 75 P CA 0.136 63.224 63.100 -0.020 0.000 0.772 75 P CB 0.972 32.665 31.700 -0.013 0.000 0.855 76 D N 0.194 120.641 120.400 0.079 0.000 2.190 76 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 76 D C 1.615 177.969 176.300 0.089 0.000 0.992 76 D CA 1.435 55.483 54.000 0.080 0.000 0.854 76 D CB -0.415 40.437 40.800 0.086 0.000 0.936 76 D HN 0.619 nan 8.370 nan 0.000 0.462 77 H N -0.147 118.943 119.070 0.033 0.000 2.535 77 H HA 0.047 4.603 4.556 -0.000 0.000 0.273 77 H C 1.141 176.519 175.328 0.084 0.000 0.983 77 H CA 0.645 56.717 56.048 0.040 0.000 1.238 77 H CB -0.350 29.424 29.762 0.020 0.000 1.412 77 H HN 0.286 nan 8.280 nan 0.000 0.562 78 M N -0.134 119.253 119.600 -0.356 0.000 2.778 78 M HA 0.370 4.850 4.480 -0.000 0.000 0.359 78 M C 0.365 176.741 176.300 0.126 0.000 1.216 78 M CA -0.334 54.925 55.300 -0.068 0.000 0.935 78 M CB 0.752 33.168 32.600 -0.306 0.000 1.330 78 M HN -0.158 nan 8.290 nan 0.000 0.516 79 K N 1.100 121.524 120.400 0.040 0.000 2.365 79 K HA 0.032 4.352 4.320 -0.000 0.000 0.199 79 K C 1.775 178.305 176.600 -0.117 0.000 1.045 79 K CA 0.696 56.976 56.287 -0.012 0.000 0.962 79 K CB 0.054 32.549 32.500 -0.009 0.000 0.759 79 K HN 0.438 nan 8.250 nan 0.000 0.469 80 R N 0.116 120.521 120.500 -0.160 0.000 2.285 80 R HA -0.077 4.262 4.340 -0.000 0.000 0.213 80 R C 0.649 176.689 176.300 -0.433 0.000 1.068 80 R CA 1.025 56.939 56.100 -0.309 0.000 1.004 80 R CB 0.062 30.120 30.300 -0.404 0.000 0.873 80 R HN 0.307 nan 8.270 nan 0.000 0.467 81 H N -1.789 117.217 119.070 -0.106 0.000 2.594 81 H HA 0.122 4.678 4.556 -0.000 0.000 0.279 81 H C -0.526 174.708 175.328 -0.157 0.000 1.042 81 H CA -0.274 55.725 56.048 -0.083 0.000 1.177 81 H CB 0.445 30.121 29.762 -0.145 0.000 1.524 81 H HN -0.034 nan 8.280 nan 0.000 0.537 82 D N 0.607 120.791 120.400 -0.360 0.000 2.517 82 D HA -0.061 4.579 4.640 -0.000 0.000 0.220 82 D C 0.940 177.060 176.300 -0.301 0.000 1.158 82 D CA -0.352 53.246 54.000 -0.670 0.000 0.992 82 D CB -0.458 39.795 40.800 -0.912 0.000 1.058 82 D HN 0.209 nan 8.370 nan 0.000 0.516 83 F N 2.981 122.726 119.950 -0.342 0.000 2.091 83 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 83 F C 1.266 176.837 175.800 -0.382 0.000 1.103 83 F CA 1.603 59.363 58.000 -0.399 0.000 1.228 83 F CB -0.248 38.409 39.000 -0.573 0.000 0.984 83 F HN 0.232 nan 8.300 nan 0.000 0.477 84 F N 0.872 120.705 119.950 -0.195 0.000 2.095 84 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 84 F C 2.390 178.075 175.800 -0.193 0.000 1.104 84 F CA 1.883 59.752 58.000 -0.218 0.000 1.232 84 F CB -0.950 38.003 39.000 -0.079 0.000 0.987 84 F HN -0.125 nan 8.300 nan 0.000 0.475 85 K N -0.004 120.333 120.400 -0.105 0.000 2.228 85 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 85 K C 2.191 178.773 176.600 -0.030 0.000 1.051 85 K CA 1.221 57.451 56.287 -0.095 0.000 0.960 85 K CB -0.294 32.058 32.500 -0.246 0.000 0.743 85 K HN 0.302 nan 8.250 nan 0.000 0.458 86 S N 0.617 116.206 115.700 -0.186 0.000 2.453 86 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 86 S C 1.992 176.473 174.600 -0.199 0.000 1.005 86 S CA 0.746 58.832 58.200 -0.190 0.000 0.949 86 S CB 0.031 63.085 63.200 -0.243 0.000 0.774 86 S HN 0.239 nan 8.310 nan 0.000 0.510 87 A N 0.954 123.613 122.820 -0.267 0.000 2.218 87 A HA 0.435 4.755 4.320 -0.000 0.000 0.209 87 A C 0.924 178.529 177.584 0.035 0.000 1.168 87 A CA 0.053 51.989 52.037 -0.168 0.000 0.804 87 A CB -0.270 18.585 19.000 -0.241 0.000 0.834 87 A HN 0.485 nan 8.150 nan 0.000 0.482 88 M N 0.074 119.737 119.600 0.105 0.000 2.342 88 M HA 0.253 4.733 4.480 -0.000 0.000 0.332 88 M C -1.733 174.618 176.300 0.085 0.000 1.166 88 M CA -2.446 52.973 55.300 0.198 0.000 1.086 88 M CB 0.421 33.270 32.600 0.416 0.000 1.541 88 M HN -0.047 nan 8.290 nan 0.000 0.462 89 P HA 0.016 nan 4.420 nan 0.000 0.241 89 P C 0.412 177.809 177.300 0.163 0.000 1.191 89 P CA 0.912 64.098 63.100 0.143 0.000 0.771 89 P CB 0.298 31.979 31.700 -0.032 0.000 0.929 90 E N 0.271 120.528 120.200 0.095 0.000 2.106 90 E HA 0.181 4.531 4.350 -0.000 0.000 0.192 90 E C 1.322 177.967 176.600 0.075 0.000 0.984 90 E CA 1.122 57.567 56.400 0.074 0.000 0.806 90 E CB -0.509 29.223 29.700 0.053 0.000 0.750 90 E HN 0.305 nan 8.360 nan 0.000 0.458 91 G N -0.492 108.361 108.800 0.089 0.000 2.549 91 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.404 91 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.404 91 G C -1.235 173.749 174.900 0.139 0.000 1.292 91 G CA -0.541 44.581 45.100 0.036 0.000 0.935 91 G HN 0.261 nan 8.290 nan 0.000 0.512 92 Y N -3.195 117.179 120.300 0.124 0.000 2.588 92 Y HA 0.761 5.310 4.550 -0.000 0.000 0.343 92 Y C -0.219 175.782 175.900 0.169 0.000 1.065 92 Y CA -1.596 56.607 58.100 0.171 0.000 1.038 92 Y CB 1.181 39.806 38.460 0.276 0.000 1.297 92 Y HN 0.721 nan 8.280 nan 0.000 0.467 93 V N 2.711 122.854 119.914 0.383 0.000 2.439 93 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 93 V C -0.487 175.830 176.094 0.372 0.000 1.039 93 V CA -0.459 62.009 62.300 0.280 0.000 0.913 93 V CB 1.257 33.191 31.823 0.184 0.000 0.983 93 V HN 0.841 nan 8.190 nan 0.000 0.460 94 Q N 3.939 123.944 119.800 0.341 0.000 2.333 94 Q HA 0.509 4.849 4.340 -0.000 0.000 0.268 94 Q C -0.945 175.182 176.000 0.212 0.000 1.007 94 Q CA -0.491 55.512 55.803 0.332 0.000 0.810 94 Q CB 1.553 30.552 28.738 0.435 0.000 1.264 94 Q HN 0.809 nan 8.270 nan 0.000 0.452 95 E N 3.324 123.627 120.200 0.171 0.000 2.238 95 E HA 0.581 4.930 4.350 -0.000 0.000 0.267 95 E C -1.039 175.627 176.600 0.109 0.000 0.887 95 E CA -0.889 55.582 56.400 0.118 0.000 0.769 95 E CB 2.230 31.984 29.700 0.090 0.000 1.187 95 E HN 0.424 nan 8.360 nan 0.000 0.416 96 R N 0.863 121.406 120.500 0.072 0.000 2.740 96 R HA 0.493 4.833 4.340 -0.000 0.000 0.273 96 R C -1.122 175.155 176.300 -0.038 0.000 0.998 96 R CA -0.806 55.317 56.100 0.038 0.000 0.900 96 R CB 2.508 32.830 30.300 0.037 0.000 1.223 96 R HN 0.423 nan 8.270 nan 0.000 0.466 97 T N 2.700 117.194 114.554 -0.100 0.000 2.807 97 T HA 0.524 4.874 4.350 -0.000 0.000 0.279 97 T C -0.006 174.422 174.700 -0.454 0.000 0.993 97 T CA -0.482 61.423 62.100 -0.325 0.000 0.970 97 T CB 0.991 69.556 68.868 -0.505 0.000 0.950 97 T HN 0.310 nan 8.240 nan 0.000 0.441 98 I N 3.638 123.889 120.570 -0.532 0.000 2.382 98 I HA 0.388 4.557 4.170 -0.000 0.000 0.285 98 I C -0.985 174.789 176.117 -0.573 0.000 1.007 98 I CA -0.756 60.168 61.300 -0.626 0.000 1.142 98 I CB 0.974 38.582 38.000 -0.654 0.000 1.289 98 I HN 0.543 nan 8.210 nan 0.000 0.453 99 F N 6.010 125.775 119.950 -0.309 0.000 2.361 99 F HA 0.409 4.936 4.527 -0.000 0.000 0.364 99 F C -0.047 175.554 175.800 -0.333 0.000 1.120 99 F CA -0.548 57.328 58.000 -0.207 0.000 1.102 99 F CB 0.476 39.429 39.000 -0.078 0.000 1.183 99 F HN 0.218 nan 8.300 nan 0.000 0.476 100 F N 3.094 123.056 119.950 0.020 0.000 2.445 100 F HA 0.202 4.729 4.527 -0.000 0.000 0.359 100 F C 0.845 176.654 175.800 0.015 0.000 1.101 100 F CA -0.671 57.336 58.000 0.013 0.000 1.177 100 F CB 0.565 39.569 39.000 0.006 0.000 1.110 100 F HN 0.334 nan 8.300 nan 0.000 0.522 101 K N 3.919 124.403 120.400 0.140 0.000 2.447 101 K HA -0.042 4.278 4.320 -0.000 0.000 0.281 101 K C -0.145 176.499 176.600 0.074 0.000 1.031 101 K CA 0.327 56.659 56.287 0.076 0.000 1.019 101 K CB 0.198 32.727 32.500 0.047 0.000 0.918 101 K HN 0.714 nan 8.250 nan 0.000 0.476 102 D N 2.004 122.425 120.400 0.036 0.000 2.981 102 D HA -0.193 4.447 4.640 -0.000 0.000 0.223 102 D C -0.432 175.878 176.300 0.017 0.000 1.151 102 D CA 1.271 55.283 54.000 0.020 0.000 0.827 102 D CB -0.544 40.270 40.800 0.024 0.000 1.101 102 D HN 0.696 nan 8.370 nan 0.000 0.426 103 D N -2.244 118.161 120.400 0.008 0.000 3.103 103 D HA 0.517 5.157 4.640 -0.000 0.000 0.337 103 D C 0.749 176.900 176.300 -0.249 0.000 1.356 103 D CA 0.238 54.201 54.000 -0.063 0.000 0.951 103 D CB 0.545 41.368 40.800 0.040 0.000 1.438 103 D HN 0.018 nan 8.370 nan 0.000 0.562 104 G N -0.739 107.592 108.800 -0.782 0.000 2.489 104 G HA2 0.488 4.448 3.960 -0.000 0.000 0.271 104 G HA3 0.488 4.448 3.960 -0.000 0.000 0.271 104 G C -0.493 173.966 174.900 -0.735 0.000 1.427 104 G CA -0.153 44.209 45.100 -1.229 0.000 1.057 104 G HN 0.675 nan 8.290 nan 0.000 0.532 105 N N -3.167 115.216 118.700 -0.530 0.000 2.331 105 N HA 0.446 5.186 4.740 -0.000 0.000 0.280 105 N C -1.912 173.765 175.510 0.278 0.000 1.155 105 N CA -0.824 52.198 53.050 -0.048 0.000 0.822 105 N CB 1.570 39.960 38.487 -0.162 0.000 1.619 105 N HN 0.322 nan 8.380 nan 0.000 0.476 106 Y N 0.210 120.607 120.300 0.161 0.000 2.361 106 Y HA 0.522 5.072 4.550 -0.000 0.000 0.332 106 Y C -0.130 175.728 175.900 -0.070 0.000 1.101 106 Y CA -1.038 57.130 58.100 0.113 0.000 1.137 106 Y CB 1.681 40.223 38.460 0.137 0.000 1.207 106 Y HN 0.456 nan 8.280 nan 0.000 0.463 107 K N 1.671 122.131 120.400 0.100 0.000 2.376 107 K HA 0.608 4.928 4.320 -0.000 0.000 0.257 107 K C -0.678 175.924 176.600 0.003 0.000 0.939 107 K CA -0.754 55.534 56.287 0.002 0.000 0.809 107 K CB 1.900 34.389 32.500 -0.017 0.000 1.121 107 K HN 0.714 nan 8.250 nan 0.000 0.425 108 T N -0.245 114.311 114.554 0.004 0.000 2.907 108 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 108 T C -0.681 174.039 174.700 0.033 0.000 1.043 108 T CA -1.049 61.056 62.100 0.007 0.000 1.003 108 T CB 1.963 70.838 68.868 0.012 0.000 1.084 108 T HN 0.522 nan 8.240 nan 0.000 0.483 109 R N 0.576 121.097 120.500 0.036 0.000 2.574 109 R HA 0.725 5.065 4.340 -0.000 0.000 0.288 109 R C -1.667 174.674 176.300 0.069 0.000 1.004 109 R CA -0.662 55.474 56.100 0.060 0.000 0.895 109 R CB 1.920 32.247 30.300 0.045 0.000 1.191 109 R HN 1.053 nan 8.270 nan 0.000 0.444 110 A N 3.130 126.010 122.820 0.101 0.000 2.498 110 A HA 0.546 4.866 4.320 -0.000 0.000 0.298 110 A C -1.391 176.252 177.584 0.097 0.000 1.075 110 A CA -0.706 51.391 52.037 0.101 0.000 0.714 110 A CB 1.950 21.030 19.000 0.133 0.000 1.299 110 A HN 0.740 nan 8.150 nan 0.000 0.407 111 E N 0.288 120.523 120.200 0.058 0.000 2.187 111 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 111 E C -1.505 175.065 176.600 -0.050 0.000 0.896 111 E CA -0.607 55.805 56.400 0.020 0.000 0.766 111 E CB 2.271 31.984 29.700 0.022 0.000 1.142 111 E HN 0.358 nan 8.360 nan 0.000 0.408 112 V N 4.561 124.359 119.914 -0.194 0.000 2.407 112 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 112 V C -0.440 175.459 176.094 -0.325 0.000 1.018 112 V CA -0.575 61.535 62.300 -0.316 0.000 0.842 112 V CB 1.048 32.503 31.823 -0.613 0.000 0.996 112 V HN 0.678 nan 8.190 nan 0.000 0.426 113 K N 3.294 123.575 120.400 -0.198 0.000 2.579 113 K HA 0.617 4.936 4.320 -0.000 0.000 0.284 113 K C -1.570 174.946 176.600 -0.140 0.000 0.990 113 K CA -0.923 55.298 56.287 -0.110 0.000 0.880 113 K CB 1.458 33.943 32.500 -0.025 0.000 1.488 113 K HN 0.180 nan 8.250 nan 0.000 0.425 114 F N 1.593 121.523 119.950 -0.033 0.000 2.427 114 F HA 0.225 4.752 4.527 -0.000 0.000 0.352 114 F C 0.084 175.869 175.800 -0.024 0.000 1.100 114 F CA 0.241 58.219 58.000 -0.037 0.000 1.191 114 F CB 1.295 40.255 39.000 -0.066 0.000 1.128 114 F HN 0.428 nan 8.300 nan 0.000 0.533 115 E N 2.882 123.156 120.200 0.123 0.000 2.256 115 E HA 0.444 4.793 4.350 -0.000 0.000 0.243 115 E C 0.574 177.233 176.600 0.099 0.000 0.925 115 E CA -0.200 56.250 56.400 0.085 0.000 0.748 115 E CB 1.030 30.751 29.700 0.036 0.000 1.206 115 E HN 0.882 nan 8.360 nan 0.000 0.428 116 G N 4.092 112.953 108.800 0.102 0.000 2.527 116 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.262 116 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.262 116 G C 0.404 175.374 174.900 0.117 0.000 1.153 116 G CA 0.381 45.525 45.100 0.074 0.000 0.954 116 G HN 0.652 nan 8.290 nan 0.000 0.552 117 D N 0.266 120.729 120.400 0.104 0.000 2.349 117 D HA 0.385 5.025 4.640 -0.000 0.000 0.214 117 D C 1.071 177.500 176.300 0.215 0.000 1.063 117 D CA 1.232 55.313 54.000 0.135 0.000 0.847 117 D CB 0.460 41.293 40.800 0.056 0.000 0.933 117 D HN 0.772 nan 8.370 nan 0.000 0.513 118 T N -1.032 113.622 114.554 0.166 0.000 2.856 118 T HA 0.446 4.796 4.350 -0.000 0.000 0.283 118 T C -0.647 173.987 174.700 -0.111 0.000 1.008 118 T CA -1.151 60.983 62.100 0.058 0.000 0.997 118 T CB 1.527 70.403 68.868 0.014 0.000 0.992 118 T HN 0.124 nan 8.240 nan 0.000 0.454 119 L N 5.313 126.368 121.223 -0.279 0.000 2.313 119 L HA 0.681 5.020 4.340 -0.000 0.000 0.282 119 L C -0.214 176.555 176.870 -0.169 0.000 1.092 119 L CA -0.395 54.157 54.840 -0.480 0.000 0.831 119 L CB 0.693 42.511 42.059 -0.401 0.000 1.159 119 L HN 0.730 nan 8.230 nan 0.000 0.442 120 V N 3.337 123.158 119.914 -0.154 0.000 2.680 120 V HA 0.538 4.658 4.120 -0.000 0.000 0.309 120 V C -0.922 175.155 176.094 -0.029 0.000 1.052 120 V CA -0.636 61.632 62.300 -0.052 0.000 0.908 120 V CB 1.819 33.624 31.823 -0.030 0.000 1.001 120 V HN 0.926 nan 8.190 nan 0.000 0.431 121 N N 4.124 122.844 118.700 0.033 0.000 2.524 121 N HA 0.512 5.252 4.740 -0.000 0.000 0.261 121 N C -0.862 174.702 175.510 0.090 0.000 0.998 121 N CA -0.765 52.325 53.050 0.067 0.000 0.915 121 N CB 1.322 39.892 38.487 0.138 0.000 1.187 121 N HN 0.775 nan 8.380 nan 0.000 0.507 122 R N 3.415 123.954 120.500 0.065 0.000 2.338 122 R HA 0.532 4.872 4.340 -0.000 0.000 0.317 122 R C -0.787 175.557 176.300 0.073 0.000 0.968 122 R CA -0.453 55.688 56.100 0.068 0.000 0.849 122 R CB 1.551 31.877 30.300 0.042 0.000 1.128 122 R HN 0.479 nan 8.270 nan 0.000 0.448 123 I N 1.227 121.845 120.570 0.080 0.000 2.608 123 I HA 0.301 4.471 4.170 -0.000 0.000 0.295 123 I C -0.323 175.805 176.117 0.019 0.000 1.049 123 I CA -0.642 60.697 61.300 0.065 0.000 1.063 123 I CB 2.464 40.520 38.000 0.094 0.000 1.248 123 I HN 0.408 nan 8.210 nan 0.000 0.424 124 E N 5.502 125.700 120.200 -0.003 0.000 2.187 124 E HA 0.669 5.018 4.350 -0.000 0.000 0.268 124 E C -1.394 175.166 176.600 -0.068 0.000 0.896 124 E CA -0.804 55.569 56.400 -0.045 0.000 0.766 124 E CB 3.117 32.799 29.700 -0.030 0.000 1.142 124 E HN 0.397 nan 8.360 nan 0.000 0.408 125 L N 2.399 123.544 121.223 -0.129 0.000 2.408 125 L HA 0.542 4.881 4.340 -0.000 0.000 0.268 125 L C -1.423 175.359 176.870 -0.147 0.000 0.986 125 L CA -0.637 54.108 54.840 -0.159 0.000 0.820 125 L CB 1.367 43.267 42.059 -0.266 0.000 1.303 125 L HN 0.250 nan 8.230 nan 0.000 0.411 126 K N 2.999 123.354 120.400 -0.075 0.000 2.397 126 K HA 0.695 5.015 4.320 -0.000 0.000 0.253 126 K C -0.947 175.712 176.600 0.098 0.000 0.932 126 K CA -0.534 55.746 56.287 -0.011 0.000 0.795 126 K CB 2.051 34.555 32.500 0.007 0.000 1.159 126 K HN 0.848 nan 8.250 nan 0.000 0.424 127 G N 3.471 112.388 108.800 0.195 0.000 2.566 127 G HA2 0.706 4.666 3.960 -0.000 0.000 0.311 127 G HA3 0.706 4.666 3.960 -0.000 0.000 0.311 127 G C -0.838 174.328 174.900 0.444 0.000 1.322 127 G CA -0.629 44.777 45.100 0.511 0.000 0.969 127 G HN 0.506 nan 8.290 nan 0.000 0.490 128 I N -1.893 118.889 120.570 0.354 0.000 3.191 128 I HA 0.743 4.913 4.170 -0.000 0.000 0.313 128 I C -0.259 175.810 176.117 -0.079 0.000 1.193 128 I CA -1.080 60.329 61.300 0.182 0.000 0.968 128 I CB 2.353 40.404 38.000 0.085 0.000 1.262 128 I HN 0.418 nan 8.210 nan 0.000 0.456 129 D N 0.466 120.837 120.400 -0.048 0.000 3.017 129 D HA -0.191 4.449 4.640 -0.000 0.000 0.220 129 D C -0.858 175.282 176.300 -0.267 0.000 1.141 129 D CA 1.052 54.965 54.000 -0.145 0.000 0.848 129 D CB -1.049 39.642 40.800 -0.181 0.000 1.102 129 D HN 0.385 nan 8.370 nan 0.000 0.427 130 F N 1.134 121.095 119.950 0.019 0.000 2.410 130 F HA 0.266 4.793 4.527 -0.000 0.000 0.348 130 F C 1.535 177.330 175.800 -0.009 0.000 1.106 130 F CA -0.328 57.661 58.000 -0.019 0.000 1.163 130 F CB 0.816 39.788 39.000 -0.046 0.000 1.129 130 F HN -0.397 nan 8.300 nan 0.000 0.516 131 K N 3.130 123.605 120.400 0.124 0.000 2.350 131 K HA 0.049 4.369 4.320 -0.000 0.000 0.279 131 K C 0.677 177.328 176.600 0.085 0.000 1.027 131 K CA -0.311 56.024 56.287 0.081 0.000 0.969 131 K CB 0.749 33.277 32.500 0.045 0.000 0.954 131 K HN 0.581 nan 8.250 nan 0.000 0.474 132 E N 1.808 122.048 120.200 0.067 0.000 2.482 132 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 132 E C 0.478 177.096 176.600 0.031 0.000 1.047 132 E CA 0.831 57.263 56.400 0.053 0.000 0.869 132 E CB 0.147 29.883 29.700 0.060 0.000 0.836 132 E HN 0.634 nan 8.360 nan 0.000 0.520 133 D N -0.556 119.861 120.400 0.029 0.000 2.433 133 D HA 0.054 4.694 4.640 -0.000 0.000 0.211 133 D C 1.013 177.321 176.300 0.015 0.000 1.114 133 D CA -0.116 53.896 54.000 0.020 0.000 0.837 133 D CB 0.084 40.895 40.800 0.019 0.000 0.984 133 D HN -0.081 nan 8.370 nan 0.000 0.505 134 G N 0.780 109.590 108.800 0.017 0.000 2.588 134 G HA2 0.027 3.987 3.960 -0.000 0.000 0.278 134 G HA3 0.027 3.987 3.960 -0.000 0.000 0.278 134 G C 0.666 175.556 174.900 -0.016 0.000 1.307 134 G CA -0.498 44.610 45.100 0.013 0.000 1.016 134 G HN 0.067 nan 8.290 nan 0.000 0.503 135 N N -1.097 117.589 118.700 -0.022 0.000 2.223 135 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 135 N C 2.009 177.429 175.510 -0.149 0.000 1.016 135 N CA 0.611 53.629 53.050 -0.053 0.000 0.863 135 N CB -0.049 38.423 38.487 -0.024 0.000 0.983 135 N HN 0.373 nan 8.380 nan 0.000 0.429 136 I N 0.212 120.657 120.570 -0.208 0.000 2.270 136 I HA -0.124 4.046 4.170 -0.000 0.000 0.239 136 I C 1.777 177.624 176.117 -0.450 0.000 1.080 136 I CA 0.741 61.790 61.300 -0.420 0.000 1.383 136 I CB -0.191 37.438 38.000 -0.618 0.000 1.097 136 I HN 0.126 nan 8.210 nan 0.000 0.420 137 L N 0.365 121.422 121.223 -0.277 0.000 2.291 137 L HA 0.031 4.371 4.340 -0.000 0.000 0.214 137 L C 2.295 179.134 176.870 -0.052 0.000 1.120 137 L CA 1.505 56.223 54.840 -0.204 0.000 0.799 137 L CB -1.836 40.169 42.059 -0.090 0.000 0.925 137 L HN 0.367 nan 8.230 nan 0.000 0.446 138 G N -2.094 106.676 108.800 -0.049 0.000 2.650 138 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.214 138 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.214 138 G C 0.231 175.185 174.900 0.090 0.000 1.136 138 G CA -0.040 45.074 45.100 0.024 0.000 0.789 138 G HN 0.590 nan 8.290 nan 0.000 0.536 139 H N -1.241 117.763 119.070 -0.110 0.000 2.748 139 H HA -0.121 4.435 4.556 -0.000 0.000 0.322 139 H C 1.230 176.529 175.328 -0.048 0.000 1.208 139 H CA 1.061 57.053 56.048 -0.093 0.000 1.151 139 H CB -1.415 28.293 29.762 -0.091 0.000 1.505 139 H HN 0.431 nan 8.280 nan 0.000 0.429 140 K N 0.209 120.608 120.400 -0.003 0.000 2.358 140 K HA 0.238 4.558 4.320 -0.000 0.000 0.197 140 K C 0.337 176.950 176.600 0.021 0.000 1.025 140 K CA -0.110 56.188 56.287 0.019 0.000 1.104 140 K CB 0.854 33.360 32.500 0.010 0.000 0.855 140 K HN 0.279 nan 8.250 nan 0.000 0.531 141 L N 2.213 123.435 121.223 -0.000 0.000 2.397 141 L HA 0.124 4.464 4.340 -0.000 0.000 0.271 141 L C 0.416 177.340 176.870 0.090 0.000 1.148 141 L CA -0.016 54.837 54.840 0.023 0.000 0.825 141 L CB 0.619 42.655 42.059 -0.039 0.000 1.117 141 L HN 0.172 nan 8.230 nan 0.000 0.456 142 E N 1.390 121.654 120.200 0.107 0.000 2.383 142 E HA -0.027 4.323 4.350 -0.000 0.000 0.264 142 E C -0.914 175.814 176.600 0.214 0.000 1.050 142 E CA -0.247 56.241 56.400 0.147 0.000 0.896 142 E CB 0.700 30.470 29.700 0.117 0.000 0.982 142 E HN 0.325 nan 8.360 nan 0.000 0.424 143 Y N 4.665 125.028 120.300 0.105 0.000 2.570 143 Y HA 0.060 4.609 4.550 -0.000 0.000 0.336 143 Y C -0.738 175.246 175.900 0.139 0.000 1.284 143 Y CA -0.139 58.039 58.100 0.129 0.000 1.761 143 Y CB -0.836 37.685 38.460 0.101 0.000 1.724 143 Y HN 0.509 nan 8.280 nan 0.000 0.455 144 N N 1.283 119.986 118.700 0.004 0.000 3.261 144 N HA 0.362 5.102 4.740 -0.000 0.000 0.248 144 N C -2.362 173.246 175.510 0.164 0.000 1.498 144 N CA -1.028 52.044 53.050 0.037 0.000 0.884 144 N CB 1.186 39.723 38.487 0.083 0.000 1.428 144 N HN 0.139 nan 8.380 nan 0.000 0.517 145 Y N -1.001 119.322 120.300 0.038 0.000 2.581 145 Y HA 0.540 5.090 4.550 -0.000 0.000 0.337 145 Y C -1.247 174.704 175.900 0.086 0.000 1.108 145 Y CA -0.681 57.478 58.100 0.098 0.000 1.033 145 Y CB 1.952 40.476 38.460 0.107 0.000 1.318 145 Y HN 0.640 nan 8.280 nan 0.000 0.459 146 N N 0.347 119.063 118.700 0.027 0.000 2.525 146 N HA 0.431 5.171 4.740 -0.000 0.000 0.288 146 N C -1.286 174.178 175.510 -0.077 0.000 1.242 146 N CA -0.713 52.299 53.050 -0.063 0.000 0.905 146 N CB 1.734 40.082 38.487 -0.232 0.000 1.258 146 N HN 0.431 nan 8.380 nan 0.000 0.551 147 S N -0.265 115.293 115.700 -0.237 0.000 2.562 147 S HA 0.386 4.856 4.470 -0.000 0.000 0.275 147 S C -0.839 173.451 174.600 -0.516 0.000 1.281 147 S CA -0.291 57.796 58.200 -0.189 0.000 1.045 147 S CB 0.099 63.237 63.200 -0.104 0.000 0.962 147 S HN 0.428 nan 8.310 nan 0.000 0.503 148 H N 0.654 119.761 119.070 0.060 0.000 2.961 148 H HA 0.406 4.962 4.556 -0.000 0.000 0.371 148 H C -0.798 174.474 175.328 -0.093 0.000 1.190 148 H CA -0.758 55.300 56.048 0.016 0.000 1.138 148 H CB 1.094 30.914 29.762 0.097 0.000 1.816 148 H HN 0.539 nan 8.280 nan 0.000 0.551 149 N N 0.292 118.963 118.700 -0.048 0.000 2.443 149 N HA 0.515 5.255 4.740 -0.000 0.000 0.295 149 N C -1.299 173.937 175.510 -0.456 0.000 1.076 149 N CA -0.687 52.181 53.050 -0.302 0.000 0.919 149 N CB 2.063 40.201 38.487 -0.581 0.000 1.176 149 N HN 0.087 nan 8.380 nan 0.000 0.487 150 V N 3.056 122.644 119.914 -0.544 0.000 2.376 150 V HA 0.264 4.384 4.120 -0.000 0.000 0.287 150 V C -1.134 174.712 176.094 -0.412 0.000 1.015 150 V CA -0.627 61.380 62.300 -0.487 0.000 0.834 150 V CB 0.098 31.583 31.823 -0.563 0.000 1.001 150 V HN 0.581 nan 8.190 nan 0.000 0.428 151 Y N 5.198 125.561 120.300 0.104 0.000 2.313 151 Y HA 0.617 5.167 4.550 -0.000 0.000 0.332 151 Y C 0.311 176.239 175.900 0.047 0.000 1.071 151 Y CA -0.604 57.548 58.100 0.087 0.000 1.169 151 Y CB 1.135 39.639 38.460 0.074 0.000 1.192 151 Y HN 0.432 nan 8.280 nan 0.000 0.487 152 I N 5.713 126.325 120.570 0.070 0.000 2.465 152 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 152 I C -0.536 175.571 176.117 -0.016 0.000 1.014 152 I CA -0.761 60.509 61.300 -0.050 0.000 1.093 152 I CB 1.266 39.084 38.000 -0.303 0.000 1.267 152 I HN 0.529 nan 8.210 nan 0.000 0.431 153 M N 4.178 123.780 119.600 0.003 0.000 2.550 153 M HA 0.798 5.277 4.480 -0.000 0.000 0.292 153 M C -0.794 175.487 176.300 -0.031 0.000 1.221 153 M CA -0.835 54.476 55.300 0.018 0.000 0.873 153 M CB 2.068 34.692 32.600 0.039 0.000 1.727 153 M HN 0.485 nan 8.290 nan 0.000 0.459 154 A N 0.934 123.747 122.820 -0.011 0.000 2.407 154 A HA 0.375 4.695 4.320 -0.000 0.000 0.248 154 A C -0.641 176.913 177.584 -0.050 0.000 1.082 154 A CA 0.014 52.020 52.037 -0.052 0.000 0.785 154 A CB 0.100 19.099 19.000 -0.001 0.000 1.020 154 A HN 0.824 nan 8.150 nan 0.000 0.489 155 D N 0.833 121.183 120.400 -0.083 0.000 2.432 155 D HA 0.323 4.962 4.640 -0.000 0.000 0.265 155 D C 0.759 177.037 176.300 -0.037 0.000 1.160 155 D CA -0.425 53.545 54.000 -0.051 0.000 0.911 155 D CB 0.985 41.746 40.800 -0.064 0.000 1.052 155 D HN 0.409 nan 8.370 nan 0.000 0.508 156 K N 1.235 121.627 120.400 -0.013 0.000 2.074 156 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 156 K C 1.696 178.299 176.600 0.004 0.000 1.048 156 K CA 1.597 57.885 56.287 0.001 0.000 0.926 156 K CB 0.158 32.664 32.500 0.009 0.000 0.713 156 K HN 0.432 nan 8.250 nan 0.000 0.444 157 Q N -0.582 119.220 119.800 0.003 0.000 2.170 157 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 157 Q C 1.169 177.174 176.000 0.008 0.000 0.976 157 Q CA 1.395 57.202 55.803 0.007 0.000 0.858 157 Q CB 0.084 28.826 28.738 0.006 0.000 0.907 157 Q HN 0.027 nan 8.270 nan 0.000 0.433 158 K N 0.038 120.438 120.400 0.001 0.000 2.358 158 K HA 0.066 4.386 4.320 -0.000 0.000 0.197 158 K C -0.218 176.392 176.600 0.016 0.000 1.025 158 K CA -0.018 56.273 56.287 0.007 0.000 1.104 158 K CB 0.351 32.849 32.500 -0.004 0.000 0.855 158 K HN 0.091 nan 8.250 nan 0.000 0.531 159 N N -0.188 118.522 118.700 0.016 0.000 2.727 159 N HA -0.205 4.534 4.740 -0.000 0.000 0.249 159 N C -0.273 175.265 175.510 0.047 0.000 1.048 159 N CA 1.078 54.154 53.050 0.044 0.000 0.714 159 N CB -0.907 37.623 38.487 0.071 0.000 0.959 159 N HN 0.396 nan 8.380 nan 0.000 0.544 160 G N -0.966 107.777 108.800 -0.094 0.000 2.976 160 G HA2 0.736 4.696 3.960 -0.000 0.000 0.276 160 G HA3 0.736 4.696 3.960 -0.000 0.000 0.276 160 G C -0.735 173.839 174.900 -0.542 0.000 1.207 160 G CA -0.312 44.565 45.100 -0.371 0.000 0.803 160 G HN 0.622 nan 8.290 nan 0.000 0.572 161 I N -2.694 117.476 120.570 -0.666 0.000 2.865 161 I HA 0.811 4.981 4.170 -0.000 0.000 0.302 161 I C -1.334 174.636 176.117 -0.244 0.000 1.140 161 I CA -1.185 59.834 61.300 -0.470 0.000 1.021 161 I CB 2.618 40.226 38.000 -0.653 0.000 1.233 161 I HN 0.254 nan 8.210 nan 0.000 0.427 162 K N 3.030 123.362 120.400 -0.113 0.000 2.207 162 K HA 0.799 5.119 4.320 -0.000 0.000 0.255 162 K C -1.443 175.184 176.600 0.045 0.000 0.941 162 K CA -0.752 55.531 56.287 -0.007 0.000 0.825 162 K CB 2.628 35.146 32.500 0.029 0.000 1.119 162 K HN 0.482 nan 8.250 nan 0.000 0.430 163 V N 3.345 123.329 119.914 0.116 0.000 2.638 163 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 163 V C -1.089 175.136 176.094 0.218 0.000 1.052 163 V CA -1.069 61.351 62.300 0.201 0.000 0.885 163 V CB 1.879 33.870 31.823 0.280 0.000 0.999 163 V HN 0.811 nan 8.190 nan 0.000 0.424 164 N N 4.584 123.440 118.700 0.259 0.000 2.229 164 N HA 0.827 5.567 4.740 -0.000 0.000 0.298 164 N C -1.110 174.624 175.510 0.374 0.000 1.114 164 N CA -0.371 52.745 53.050 0.111 0.000 0.776 164 N CB 3.098 41.581 38.487 -0.006 0.000 1.501 164 N HN 0.663 nan 8.380 nan 0.000 0.474 165 F N -1.996 117.933 119.950 -0.035 0.000 2.769 165 F HA 0.495 5.022 4.527 -0.000 0.000 0.313 165 F C -1.688 174.057 175.800 -0.092 0.000 1.146 165 F CA -1.163 56.836 58.000 -0.002 0.000 0.934 165 F CB 1.239 40.231 39.000 -0.014 0.000 1.283 165 F HN 0.094 nan 8.300 nan 0.000 0.443 166 K N 2.864 123.323 120.400 0.099 0.000 2.323 166 K HA 0.615 4.935 4.320 -0.000 0.000 0.259 166 K C -1.231 175.317 176.600 -0.086 0.000 0.947 166 K CA -0.869 55.397 56.287 -0.035 0.000 0.819 166 K CB 2.413 34.911 32.500 -0.004 0.000 1.109 166 K HN 0.444 nan 8.250 nan 0.000 0.429 167 I N 3.005 123.397 120.570 -0.296 0.000 2.396 167 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 167 I C 0.236 176.139 176.117 -0.357 0.000 0.999 167 I CA -0.590 60.308 61.300 -0.671 0.000 1.310 167 I CB 1.133 38.670 38.000 -0.771 0.000 1.404 167 I HN 0.468 nan 8.210 nan 0.000 0.496 168 R N 5.283 125.715 120.500 -0.114 0.000 2.288 168 R HA 0.407 4.747 4.340 -0.000 0.000 0.326 168 R C -0.913 175.311 176.300 -0.127 0.000 0.959 168 R CA -0.615 55.468 56.100 -0.029 0.000 0.834 168 R CB 0.846 31.197 30.300 0.084 0.000 1.157 168 R HN 0.543 nan 8.270 nan 0.000 0.470 169 H N 1.154 120.209 119.070 -0.025 0.000 2.517 169 H HA 0.223 4.779 4.556 -0.000 0.000 0.317 169 H C -0.220 175.106 175.328 -0.003 0.000 1.080 169 H CA -0.769 55.252 56.048 -0.045 0.000 1.301 169 H CB 1.006 30.777 29.762 0.015 0.000 1.425 169 H HN 0.315 nan 8.280 nan 0.000 0.471 170 N N 3.093 121.860 118.700 0.111 0.000 2.497 170 N HA 0.086 4.825 4.740 -0.000 0.000 0.271 170 N C -0.266 175.294 175.510 0.083 0.000 1.142 170 N CA -0.241 52.856 53.050 0.078 0.000 0.965 170 N CB 0.791 39.313 38.487 0.058 0.000 1.077 170 N HN 0.408 nan 8.380 nan 0.000 0.462 171 I N 1.229 121.839 120.570 0.067 0.000 2.566 171 I HA 0.075 4.245 4.170 -0.000 0.000 0.303 171 I C 1.872 178.019 176.117 0.050 0.000 0.983 171 I CA -0.423 60.910 61.300 0.055 0.000 1.235 171 I CB 1.055 39.083 38.000 0.046 0.000 1.386 171 I HN 0.642 nan 8.210 nan 0.000 0.494 172 E N 3.158 123.387 120.200 0.048 0.000 2.478 172 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 172 E C 0.329 176.952 176.600 0.038 0.000 1.046 172 E CA 0.955 57.384 56.400 0.048 0.000 0.870 172 E CB 0.108 29.838 29.700 0.050 0.000 0.818 172 E HN 0.708 nan 8.360 nan 0.000 0.527 173 D N -0.723 119.697 120.400 0.034 0.000 2.349 173 D HA 0.106 4.746 4.640 -0.000 0.000 0.214 173 D C 1.318 177.634 176.300 0.027 0.000 1.063 173 D CA 0.669 54.686 54.000 0.028 0.000 0.847 173 D CB 0.429 41.244 40.800 0.025 0.000 0.933 173 D HN 0.299 nan 8.370 nan 0.000 0.513 174 G N 0.088 108.906 108.800 0.031 0.000 2.218 174 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 174 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 174 G C 0.506 175.423 174.900 0.028 0.000 0.994 174 G CA 0.269 45.386 45.100 0.028 0.000 0.637 174 G HN 0.738 nan 8.290 nan 0.000 0.505 175 S N -0.840 114.879 115.700 0.031 0.000 2.652 175 S HA 0.781 5.251 4.470 -0.000 0.000 0.267 175 S C 0.015 174.640 174.600 0.042 0.000 1.201 175 S CA -0.131 58.088 58.200 0.033 0.000 0.996 175 S CB 2.338 65.557 63.200 0.032 0.000 1.054 175 S HN 1.038 nan 8.310 nan 0.000 0.561 176 V N 1.577 121.518 119.914 0.046 0.000 2.588 176 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 176 V C -0.665 175.475 176.094 0.077 0.000 1.042 176 V CA -0.616 61.720 62.300 0.060 0.000 0.877 176 V CB 1.640 33.490 31.823 0.046 0.000 0.996 176 V HN 0.935 nan 8.190 nan 0.000 0.425 177 Q N 3.951 123.822 119.800 0.119 0.000 2.331 177 Q HA 0.496 4.836 4.340 -0.000 0.000 0.257 177 Q C -1.204 174.904 176.000 0.180 0.000 0.957 177 Q CA -0.195 55.704 55.803 0.159 0.000 0.923 177 Q CB 1.258 30.113 28.738 0.194 0.000 1.212 177 Q HN 0.567 nan 8.270 nan 0.000 0.443 178 L N 3.263 124.556 121.223 0.116 0.000 2.371 178 L HA 0.658 4.998 4.340 -0.000 0.000 0.272 178 L C -0.481 176.399 176.870 0.017 0.000 1.124 178 L CA 0.185 55.056 54.840 0.052 0.000 0.816 178 L CB 1.329 43.401 42.059 0.023 0.000 1.129 178 L HN 0.811 nan 8.230 nan 0.000 0.448 179 A N 2.926 125.689 122.820 -0.094 0.000 2.466 179 A HA 0.412 4.732 4.320 -0.000 0.000 0.291 179 A C -0.875 176.613 177.584 -0.160 0.000 1.234 179 A CA -0.651 51.195 52.037 -0.317 0.000 0.752 179 A CB 0.243 18.999 19.000 -0.406 0.000 1.153 179 A HN 0.571 nan 8.150 nan 0.000 0.458 180 D N 1.644 121.959 120.400 -0.141 0.000 2.325 180 D HA 0.354 4.994 4.640 -0.000 0.000 0.251 180 D C -0.643 175.556 176.300 -0.168 0.000 1.196 180 D CA 0.566 54.517 54.000 -0.082 0.000 0.866 180 D CB 0.317 41.161 40.800 0.072 0.000 1.101 180 D HN 0.548 nan 8.370 nan 0.000 0.476 181 H N 2.655 121.355 119.070 -0.617 0.000 2.476 181 H HA 0.340 4.896 4.556 -0.000 0.000 0.328 181 H C -0.773 174.104 175.328 -0.751 0.000 1.073 181 H CA -0.295 55.327 56.048 -0.710 0.000 1.229 181 H CB 0.573 29.522 29.762 -1.355 0.000 1.432 181 H HN 0.302 nan 8.280 nan 0.000 0.477 182 Y N 1.437 121.676 120.300 -0.102 0.000 2.350 182 Y HA 0.354 4.903 4.550 -0.000 0.000 0.338 182 Y C 0.084 175.986 175.900 0.004 0.000 0.961 182 Y CA -0.669 57.428 58.100 -0.006 0.000 1.100 182 Y CB 1.812 40.313 38.460 0.068 0.000 1.179 182 Y HN 0.558 nan 8.280 nan 0.000 0.454 183 Q N 2.827 122.730 119.800 0.171 0.000 2.421 183 Q HA 0.557 4.897 4.340 -0.000 0.000 0.280 183 Q C -1.921 174.161 176.000 0.138 0.000 1.085 183 Q CA -0.946 54.957 55.803 0.165 0.000 0.807 183 Q CB 2.833 31.709 28.738 0.231 0.000 1.405 183 Q HN 0.785 nan 8.270 nan 0.000 0.419 184 Q N 2.331 122.202 119.800 0.118 0.000 2.284 184 Q HA 0.457 4.797 4.340 -0.000 0.000 0.269 184 Q C -1.826 174.214 176.000 0.068 0.000 1.026 184 Q CA -0.522 55.318 55.803 0.062 0.000 0.831 184 Q CB 1.915 30.690 28.738 0.062 0.000 1.322 184 Q HN 0.739 nan 8.270 nan 0.000 0.419 185 N N 2.127 120.809 118.700 -0.031 0.000 2.296 185 N HA 0.485 5.225 4.740 -0.000 0.000 0.294 185 N C -1.527 173.952 175.510 -0.052 0.000 1.033 185 N CA -0.297 52.749 53.050 -0.007 0.000 0.839 185 N CB 2.284 40.661 38.487 -0.182 0.000 1.395 185 N HN 0.679 nan 8.380 nan 0.000 0.479 186 T N -1.369 113.285 114.554 0.167 0.000 2.916 186 T HA 0.491 4.841 4.350 -0.000 0.000 0.298 186 T C -3.096 171.806 174.700 0.337 0.000 1.031 186 T CA -1.863 60.359 62.100 0.204 0.000 0.993 186 T CB 2.458 71.398 68.868 0.120 0.000 1.045 186 T HN 0.150 nan 8.240 nan 0.000 0.454 187 P HA 0.352 nan 4.420 nan 0.000 0.271 187 P C 0.557 177.967 177.300 0.183 0.000 1.218 187 P CA -0.552 62.708 63.100 0.268 0.000 0.780 187 P CB 1.057 32.859 31.700 0.170 0.000 0.901 188 I N 0.472 121.136 120.570 0.158 0.000 2.584 188 I HA 0.005 4.175 4.170 -0.000 0.000 0.255 188 I C 1.676 177.841 176.117 0.080 0.000 1.145 188 I CA 0.844 62.209 61.300 0.109 0.000 1.462 188 I CB -0.433 37.622 38.000 0.091 0.000 1.102 188 I HN 0.441 nan 8.210 nan 0.000 0.433 189 G N 0.387 109.231 108.800 0.073 0.000 2.543 189 G HA2 0.126 4.086 3.960 -0.000 0.000 0.290 189 G HA3 0.126 4.086 3.960 -0.000 0.000 0.290 189 G C -0.201 174.727 174.900 0.046 0.000 1.310 189 G CA -0.121 45.010 45.100 0.051 0.000 1.025 189 G HN 0.185 nan 8.290 nan 0.000 0.502 190 D N -0.952 119.467 120.400 0.032 0.000 2.324 190 D HA 0.171 4.810 4.640 -0.000 0.000 0.212 190 D C 1.636 177.949 176.300 0.022 0.000 0.984 190 D CA 0.455 54.471 54.000 0.028 0.000 0.885 190 D CB -0.171 40.641 40.800 0.021 0.000 0.996 190 D HN 0.551 nan 8.370 nan 0.000 0.505 191 G N 1.501 110.310 108.800 0.015 0.000 2.684 191 G HA2 0.351 4.311 3.960 -0.000 0.000 0.255 191 G HA3 0.351 4.311 3.960 -0.000 0.000 0.255 191 G C -1.966 172.938 174.900 0.006 0.000 1.219 191 G CA -0.849 44.254 45.100 0.006 0.000 0.901 191 G HN -0.005 nan 8.290 nan 0.000 0.548 192 P HA 0.296 nan 4.420 nan 0.000 0.271 192 P C -0.178 177.111 177.300 -0.019 0.000 1.218 192 P CA -0.146 62.953 63.100 -0.000 0.000 0.780 192 P CB 1.293 32.990 31.700 -0.006 0.000 0.901 193 V N 0.038 119.950 119.914 -0.004 0.000 3.046 193 V HA 0.508 4.628 4.120 -0.000 0.000 0.316 193 V C -0.099 175.997 176.094 0.003 0.000 1.104 193 V CA -1.331 60.941 62.300 -0.046 0.000 1.006 193 V CB 1.603 33.403 31.823 -0.039 0.000 1.058 193 V HN 0.298 nan 8.190 nan 0.000 0.440 194 L N 3.164 124.368 121.223 -0.031 0.000 2.315 194 L HA 0.389 4.729 4.340 -0.000 0.000 0.283 194 L C -0.360 176.584 176.870 0.124 0.000 1.089 194 L CA -0.191 54.649 54.840 0.000 0.000 0.833 194 L CB 0.746 42.758 42.059 -0.079 0.000 1.170 194 L HN 0.463 nan 8.230 nan 0.000 0.442 195 L N 6.472 127.750 121.223 0.092 0.000 2.264 195 L HA 0.452 4.791 4.340 -0.000 0.000 0.289 195 L C -1.849 175.081 176.870 0.099 0.000 1.044 195 L CA -1.481 53.415 54.840 0.093 0.000 0.807 195 L CB 1.499 43.592 42.059 0.056 0.000 1.192 195 L HN 0.385 nan 8.230 nan 0.000 0.425 196 P HA 0.224 nan 4.420 nan 0.000 0.279 196 P C -0.889 176.593 177.300 0.304 0.000 1.252 196 P CA -0.671 62.619 63.100 0.318 0.000 0.811 196 P CB 1.408 33.356 31.700 0.412 0.000 1.035 197 D N 0.878 121.529 120.400 0.419 0.000 2.357 197 D HA 0.075 4.715 4.640 -0.000 0.000 0.242 197 D C 0.314 176.728 176.300 0.189 0.000 1.153 197 D CA 0.210 54.322 54.000 0.187 0.000 0.918 197 D CB 0.235 41.084 40.800 0.080 0.000 1.181 197 D HN 0.263 nan 8.370 nan 0.000 0.435 198 N N 2.054 120.838 118.700 0.140 0.000 2.357 198 N HA -0.004 4.735 4.740 -0.000 0.000 0.257 198 N C 0.323 175.966 175.510 0.222 0.000 1.250 198 N CA 0.612 53.758 53.050 0.161 0.000 0.862 198 N CB 0.266 38.825 38.487 0.120 0.000 1.066 198 N HN 0.514 nan 8.380 nan 0.000 0.468 199 H N -0.734 118.387 119.070 0.085 0.000 2.950 199 H HA 0.460 5.016 4.556 -0.000 0.000 0.272 199 H C -1.273 174.142 175.328 0.144 0.000 1.495 199 H CA -0.831 55.237 56.048 0.034 0.000 1.183 199 H CB 0.905 30.593 29.762 -0.123 0.000 1.867 199 H HN 0.525 nan 8.280 nan 0.000 0.597 200 Y N -0.658 119.663 120.300 0.034 0.000 2.638 200 Y HA 0.660 5.210 4.550 -0.000 0.000 0.335 200 Y C -2.042 173.752 175.900 -0.177 0.000 1.155 200 Y CA -1.469 56.502 58.100 -0.214 0.000 1.046 200 Y CB 1.373 39.584 38.460 -0.415 0.000 1.303 200 Y HN 0.535 nan 8.280 nan 0.000 0.460 201 L N 2.751 123.906 121.223 -0.114 0.000 2.305 201 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 201 L C -0.013 176.803 176.870 -0.091 0.000 1.013 201 L CA -0.969 53.760 54.840 -0.186 0.000 0.819 201 L CB 1.954 43.873 42.059 -0.233 0.000 1.227 201 L HN 0.817 nan 8.230 nan 0.000 0.417 202 S N 2.213 117.880 115.700 -0.055 0.000 2.448 202 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 202 S C -0.132 174.415 174.600 -0.089 0.000 1.195 202 S CA -0.272 57.928 58.200 0.001 0.000 1.051 202 S CB 0.148 63.382 63.200 0.056 0.000 0.948 202 S HN 0.590 nan 8.310 nan 0.000 0.493 203 T N 5.975 120.458 114.554 -0.119 0.000 2.824 203 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 203 T C -0.885 173.816 174.700 0.002 0.000 0.993 203 T CA -0.689 61.313 62.100 -0.162 0.000 0.967 203 T CB 1.505 70.054 68.868 -0.532 0.000 0.960 203 T HN 0.688 nan 8.240 nan 0.000 0.441 204 Q N 1.301 121.144 119.800 0.071 0.000 2.375 204 Q HA 0.739 5.079 4.340 -0.000 0.000 0.271 204 Q C -1.095 175.020 176.000 0.192 0.000 1.074 204 Q CA -0.936 54.963 55.803 0.160 0.000 0.808 204 Q CB 2.387 31.226 28.738 0.168 0.000 1.327 204 Q HN 0.627 nan 8.270 nan 0.000 0.441 205 S N 0.580 116.412 115.700 0.220 0.000 2.549 205 S HA 0.873 5.343 4.470 -0.000 0.000 0.280 205 S C -1.389 173.308 174.600 0.161 0.000 1.109 205 S CA -0.883 57.402 58.200 0.141 0.000 0.905 205 S CB 1.917 65.108 63.200 -0.015 0.000 1.081 205 S HN 0.675 nan 8.310 nan 0.000 0.477 206 A N 2.465 125.344 122.820 0.099 0.000 2.374 206 A HA 0.787 5.107 4.320 -0.000 0.000 0.305 206 A C -1.149 176.445 177.584 0.017 0.000 1.053 206 A CA -0.709 51.380 52.037 0.086 0.000 0.726 206 A CB 0.699 19.762 19.000 0.106 0.000 1.229 206 A HN 0.756 nan 8.150 nan 0.000 0.431 207 L N 2.323 123.520 121.223 -0.044 0.000 2.317 207 L HA 0.757 5.097 4.340 -0.000 0.000 0.281 207 L C 0.451 177.306 176.870 -0.025 0.000 1.024 207 L CA -0.461 54.283 54.840 -0.161 0.000 0.810 207 L CB 1.732 43.442 42.059 -0.583 0.000 1.240 207 L HN 0.875 nan 8.230 nan 0.000 0.427 208 S N 1.509 117.267 115.700 0.096 0.000 2.720 208 S HA 0.701 5.171 4.470 -0.000 0.000 0.287 208 S C -1.165 173.535 174.600 0.167 0.000 1.168 208 S CA -1.150 57.170 58.200 0.201 0.000 0.832 208 S CB 2.496 65.760 63.200 0.106 0.000 1.166 208 S HN 0.375 nan 8.310 nan 0.000 0.493 209 K N 1.371 121.829 120.400 0.098 0.000 2.270 209 K HA 0.437 4.757 4.320 -0.000 0.000 0.255 209 K C -1.499 175.214 176.600 0.188 0.000 0.936 209 K CA -0.506 55.811 56.287 0.050 0.000 0.809 209 K CB 1.693 34.162 32.500 -0.052 0.000 1.131 209 K HN 0.780 nan 8.250 nan 0.000 0.427 210 D N 4.167 124.802 120.400 0.392 0.000 2.339 210 D HA 0.083 4.722 4.640 -0.000 0.000 0.256 210 D C -1.499 174.845 176.300 0.073 0.000 1.214 210 D CA -1.760 52.316 54.000 0.127 0.000 0.877 210 D CB 1.085 41.865 40.800 -0.033 0.000 1.111 210 D HN 0.130 nan 8.370 nan 0.000 0.478 211 P HA 0.028 nan 4.420 nan 0.000 0.245 211 P C 0.174 177.469 177.300 -0.008 0.000 1.212 211 P CA 0.390 63.506 63.100 0.026 0.000 0.774 211 P CB 0.198 31.911 31.700 0.022 0.000 0.999 212 N N -0.235 118.442 118.700 -0.039 0.000 2.412 212 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 212 N C 0.369 175.820 175.510 -0.099 0.000 1.101 212 N CA 0.010 53.025 53.050 -0.059 0.000 0.881 212 N CB 0.076 38.526 38.487 -0.062 0.000 0.969 212 N HN 0.077 nan 8.380 nan 0.000 0.459 213 E N 0.885 120.988 120.200 -0.162 0.000 2.134 213 E HA 0.184 4.534 4.350 -0.000 0.000 0.278 213 E C 0.011 176.519 176.600 -0.154 0.000 0.959 213 E CA -0.212 56.022 56.400 -0.276 0.000 0.783 213 E CB 1.127 30.385 29.700 -0.736 0.000 1.095 213 E HN -0.128 nan 8.360 nan 0.000 0.399 214 K N 2.469 122.818 120.400 -0.086 0.000 2.323 214 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 214 K C 0.135 176.753 176.600 0.031 0.000 1.043 214 K CA 0.126 56.405 56.287 -0.013 0.000 0.997 214 K CB 0.314 32.808 32.500 -0.010 0.000 0.807 214 K HN 0.335 nan 8.250 nan 0.000 0.497 215 R N 1.281 121.792 120.500 0.019 0.000 2.679 215 R HA 0.029 4.369 4.340 -0.000 0.000 0.269 215 R C -0.341 176.097 176.300 0.230 0.000 1.076 215 R CA -0.220 55.939 56.100 0.098 0.000 1.160 215 R CB 0.296 30.644 30.300 0.080 0.000 1.054 215 R HN -0.037 nan 8.270 nan 0.000 0.507 216 D N 1.943 122.504 120.400 0.268 0.000 2.417 216 D HA 0.020 4.659 4.640 -0.000 0.000 0.250 216 D C -0.599 176.005 176.300 0.508 0.000 1.166 216 D CA 0.597 54.829 54.000 0.387 0.000 0.881 216 D CB 0.320 41.349 40.800 0.382 0.000 1.164 216 D HN 0.525 nan 8.370 nan 0.000 0.467 217 H N 1.596 120.716 119.070 0.085 0.000 2.981 217 H HA 0.489 5.045 4.556 -0.000 0.000 0.327 217 H C -1.703 173.108 175.328 -0.862 0.000 1.342 217 H CA -1.143 54.720 56.048 -0.309 0.000 1.123 217 H CB 0.723 30.397 29.762 -0.147 0.000 1.851 217 H HN 0.417 nan 8.280 nan 0.000 0.531 218 M N 2.309 121.321 119.600 -0.980 0.000 2.326 218 M HA 0.462 4.942 4.480 -0.000 0.000 0.292 218 M C -1.958 174.253 176.300 -0.148 0.000 1.081 218 M CA -0.799 54.122 55.300 -0.631 0.000 0.919 218 M CB 1.951 34.153 32.600 -0.662 0.000 1.634 218 M HN 0.382 nan 8.290 nan 0.000 0.451 219 V N 5.352 125.236 119.914 -0.050 0.000 2.394 219 V HA 0.514 4.634 4.120 -0.000 0.000 0.282 219 V C -0.832 175.268 176.094 0.011 0.000 1.031 219 V CA -0.722 61.570 62.300 -0.013 0.000 0.881 219 V CB 1.391 33.220 31.823 0.011 0.000 0.982 219 V HN 0.766 nan 8.190 nan 0.000 0.451 220 L N 6.470 127.705 121.223 0.019 0.000 2.333 220 L HA 0.628 4.968 4.340 -0.000 0.000 0.280 220 L C -1.089 175.760 176.870 -0.035 0.000 1.004 220 L CA -0.068 54.797 54.840 0.042 0.000 0.820 220 L CB 1.397 43.578 42.059 0.203 0.000 1.247 220 L HN 0.429 nan 8.230 nan 0.000 0.416 221 L N 4.496 125.690 121.223 -0.049 0.000 2.346 221 L HA 0.631 4.971 4.340 -0.000 0.000 0.276 221 L C -0.648 176.139 176.870 -0.139 0.000 1.006 221 L CA -0.283 54.481 54.840 -0.126 0.000 0.817 221 L CB 1.775 43.795 42.059 -0.064 0.000 1.272 221 L HN 0.798 nan 8.230 nan 0.000 0.421 222 E N 2.366 122.378 120.200 -0.314 0.000 2.343 222 E HA 0.508 4.857 4.350 -0.000 0.000 0.278 222 E C -1.918 174.396 176.600 -0.477 0.000 0.910 222 E CA -0.462 55.801 56.400 -0.227 0.000 0.757 222 E CB 2.072 31.704 29.700 -0.114 0.000 1.218 222 E HN 0.287 nan 8.360 nan 0.000 0.435 223 F N 2.436 122.390 119.950 0.006 0.000 2.493 223 F HA 0.529 5.056 4.527 -0.000 0.000 0.329 223 F C -0.675 175.105 175.800 -0.034 0.000 1.126 223 F CA -0.724 57.293 58.000 0.030 0.000 0.937 223 F CB 1.897 40.935 39.000 0.063 0.000 1.146 223 F HN 0.108 nan 8.300 nan 0.000 0.442 224 V N 2.016 121.984 119.914 0.090 0.000 2.623 224 V HA 0.684 4.804 4.120 -0.000 0.000 0.304 224 V C -0.654 175.416 176.094 -0.039 0.000 1.054 224 V CA -0.644 61.633 62.300 -0.038 0.000 0.882 224 V CB 2.069 33.812 31.823 -0.133 0.000 1.002 224 V HN 0.789 nan 8.190 nan 0.000 0.424 225 T N 3.128 117.621 114.554 -0.101 0.000 2.921 225 T HA 0.722 5.071 4.350 -0.000 0.000 0.297 225 T C -0.043 174.489 174.700 -0.280 0.000 1.013 225 T CA -0.305 61.702 62.100 -0.155 0.000 0.990 225 T CB 1.867 70.669 68.868 -0.110 0.000 1.023 225 T HN 1.024 nan 8.240 nan 0.000 0.447 226 A N 2.154 124.700 122.820 -0.457 0.000 2.371 226 A HA 0.916 5.235 4.320 -0.000 0.000 0.257 226 A C 0.253 177.521 177.584 -0.527 0.000 1.089 226 A CA -0.253 51.408 52.037 -0.627 0.000 0.794 226 A CB 0.192 18.393 19.000 -1.331 0.000 1.029 226 A HN 1.286 nan 8.150 nan 0.000 0.488 227 A N -0.375 122.067 122.820 -0.629 0.000 2.581 227 A HA 0.794 5.114 4.320 -0.000 0.000 0.290 227 A C 0.527 177.710 177.584 -0.669 0.000 1.119 227 A CA 0.006 51.662 52.037 -0.636 0.000 0.670 227 A CB 0.309 18.890 19.000 -0.698 0.000 1.280 227 A HN 2.623 nan 8.150 nan 0.000 0.425 228 G N -1.286 107.316 108.800 -0.329 0.000 2.201 228 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.212 228 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.212 228 G C -0.080 174.826 174.900 0.010 0.000 0.994 228 G CA 0.199 45.271 45.100 -0.047 0.000 0.644 228 G HN 0.997 nan 8.290 nan 0.000 0.508 229 I N 2.168 122.706 120.570 -0.054 0.000 2.474 229 I HA 0.556 4.726 4.170 -0.000 0.000 0.294 229 I C 0.818 176.999 176.117 0.106 0.000 1.005 229 I CA -0.375 60.903 61.300 -0.036 0.000 1.113 229 I CB 2.157 40.023 38.000 -0.224 0.000 1.289 229 I HN 0.248 nan 8.210 nan 0.000 0.436 230 T N 0.000 114.607 114.554 0.088 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.144 62.100 0.073 0.000 1.349 230 T CB 0.000 68.879 68.868 0.018 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658