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 3igq_1_E DATA FIRST_RESID 4 DATA SEQUENCE MVSPPPPIAD EPLTVNTGIY LIECYSLDDK AETFKVNAFL SLSWKDRRLA DATA SEQUENCE FDPVRSGVRV KTYEPEAIWI PEIRFVNVEN ARDADVVDIS VSPDGTVQYL DATA SEQUENCE ERFSARVLSP LDXXXXXXXS QTLHIYLIVR SVDTRNIVLA VDLEKVGKND DATA SEQUENCE DVFLTGWDIE SFTAVVKPAN FALXXXLESK LDYQLRISRQ 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.370 176.300 0.117 0.000 1.140 4 M CA 0.000 55.346 55.300 0.077 0.000 0.988 4 M CB 0.000 32.649 32.600 0.082 0.000 1.302 5 V N 0.967 120.957 119.914 0.126 0.000 3.271 5 V HA 0.379 4.498 4.120 -0.000 0.000 0.327 5 V C 0.729 176.957 176.094 0.223 0.000 1.389 5 V CA 0.545 62.963 62.300 0.197 0.000 1.156 5 V CB -0.586 31.326 31.823 0.148 0.000 1.103 5 V HN 0.511 nan 8.190 nan 0.000 0.453 6 S N 0.277 116.036 115.700 0.098 0.000 2.672 6 S HA 0.617 5.087 4.470 -0.000 0.000 0.276 6 S C -2.758 171.661 174.600 -0.301 0.000 1.207 6 S CA -1.508 56.675 58.200 -0.028 0.000 1.002 6 S CB 1.261 64.426 63.200 -0.059 0.000 0.998 6 S HN 0.127 nan 8.310 nan 0.000 0.542 7 P HA 0.218 nan 4.420 nan 0.000 0.267 7 P C -2.416 174.511 177.300 -0.621 0.000 1.200 7 P CA -0.947 61.374 63.100 -1.297 0.000 0.772 7 P CB -0.540 30.544 31.700 -1.027 0.000 0.855 8 P HA 0.109 nan 4.420 nan 0.000 0.268 8 P C -2.468 174.721 177.300 -0.184 0.000 1.205 8 P CA -1.465 61.517 63.100 -0.196 0.000 0.771 8 P CB -0.705 30.974 31.700 -0.035 0.000 0.858 9 P HA 0.175 nan 4.420 nan 0.000 0.271 9 P C -2.304 174.959 177.300 -0.061 0.000 1.220 9 P CA -1.590 61.459 63.100 -0.086 0.000 0.768 9 P CB -0.642 31.024 31.700 -0.056 0.000 0.848 10 P HA 0.134 nan 4.420 nan 0.000 0.269 10 P C 1.143 178.427 177.300 -0.027 0.000 1.215 10 P CA -0.098 62.977 63.100 -0.041 0.000 0.780 10 P CB 0.913 32.586 31.700 -0.044 0.000 0.898 11 I N 0.692 121.253 120.570 -0.015 0.000 2.226 11 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 11 I C 1.891 178.000 176.117 -0.013 0.000 1.100 11 I CA 2.457 63.750 61.300 -0.011 0.000 1.374 11 I CB -0.377 37.620 38.000 -0.006 0.000 1.057 11 I HN 0.475 nan 8.210 nan 0.000 0.413 12 A N -1.243 121.569 122.820 -0.014 0.000 1.795 12 A HA 0.235 4.555 4.320 -0.000 0.000 0.182 12 A C 0.627 178.200 177.584 -0.019 0.000 2.073 12 A CA 0.071 52.099 52.037 -0.015 0.000 1.402 12 A CB 0.306 19.300 19.000 -0.011 0.000 0.977 12 A HN 0.160 nan 8.150 nan 0.000 0.648 13 D N 0.436 120.826 120.400 -0.017 0.000 2.651 13 D HA 0.108 4.748 4.640 -0.000 0.000 0.280 13 D C -0.554 175.736 176.300 -0.017 0.000 1.496 13 D CA -0.132 53.857 54.000 -0.019 0.000 0.792 13 D CB 0.470 41.261 40.800 -0.016 0.000 1.144 13 D HN 0.627 nan 8.370 nan 0.000 0.470 14 E N 1.745 121.937 120.200 -0.014 0.000 2.383 14 E HA 0.216 4.566 4.350 -0.000 0.000 0.264 14 E C -2.517 174.077 176.600 -0.010 0.000 1.050 14 E CA -1.346 55.049 56.400 -0.007 0.000 0.896 14 E CB 0.715 30.415 29.700 0.000 0.000 0.982 14 E HN -0.070 nan 8.360 nan 0.000 0.424 15 P HA 0.091 nan 4.420 nan 0.000 0.274 15 P C -0.416 176.892 177.300 0.012 0.000 1.237 15 P CA -0.636 62.464 63.100 -0.000 0.000 0.793 15 P CB 0.459 32.163 31.700 0.007 0.000 0.977 16 L N 2.392 123.622 121.223 0.011 0.000 2.295 16 L HA 0.253 4.593 4.340 -0.000 0.000 0.288 16 L C -0.213 176.707 176.870 0.083 0.000 1.079 16 L CA 0.393 55.261 54.840 0.046 0.000 0.830 16 L CB -0.478 41.584 42.059 0.005 0.000 1.200 16 L HN 0.259 nan 8.230 nan 0.000 0.438 17 T N 4.806 119.423 114.554 0.105 0.000 2.814 17 T HA 0.336 4.686 4.350 -0.000 0.000 0.297 17 T C -0.081 174.731 174.700 0.187 0.000 0.956 17 T CA -0.251 61.917 62.100 0.114 0.000 1.123 17 T CB 0.680 69.605 68.868 0.096 0.000 0.902 17 T HN 0.351 nan 8.240 nan 0.000 0.528 18 V N 5.828 125.842 119.914 0.168 0.000 2.328 18 V HA 0.259 4.378 4.120 -0.000 0.000 0.278 18 V C 0.298 176.500 176.094 0.180 0.000 1.021 18 V CA -1.120 61.312 62.300 0.220 0.000 0.838 18 V CB 0.782 32.680 31.823 0.125 0.000 0.999 18 V HN 0.780 nan 8.190 nan 0.000 0.447 19 N N 3.521 122.344 118.700 0.206 0.000 2.488 19 N HA 0.374 5.114 4.740 -0.000 0.000 0.274 19 N C 0.202 175.829 175.510 0.196 0.000 1.111 19 N CA 0.005 53.155 53.050 0.166 0.000 0.974 19 N CB 1.937 40.510 38.487 0.143 0.000 1.089 19 N HN 0.817 nan 8.380 nan 0.000 0.465 20 T N -1.556 113.111 114.554 0.188 0.000 2.907 20 T HA 0.819 5.168 4.350 -0.000 0.000 0.292 20 T C 0.008 174.879 174.700 0.285 0.000 1.043 20 T CA -0.946 61.297 62.100 0.238 0.000 1.003 20 T CB 2.139 71.156 68.868 0.248 0.000 1.084 20 T HN 0.417 nan 8.240 nan 0.000 0.483 21 G N 0.810 109.797 108.800 0.312 0.000 2.718 21 G HA2 0.668 4.628 3.960 -0.000 0.000 0.295 21 G HA3 0.668 4.628 3.960 -0.000 0.000 0.295 21 G C -1.716 173.371 174.900 0.311 0.000 1.421 21 G CA -0.895 44.411 45.100 0.343 0.000 0.902 21 G HN 0.912 nan 8.290 nan 0.000 0.501 22 I N 0.819 121.577 120.570 0.313 0.000 2.499 22 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 22 I C -1.563 174.871 176.117 0.528 0.000 1.048 22 I CA -0.865 60.638 61.300 0.339 0.000 1.062 22 I CB 2.539 40.577 38.000 0.064 0.000 1.238 22 I HN 0.540 nan 8.210 nan 0.000 0.426 23 Y N 7.154 127.681 120.300 0.378 0.000 2.356 23 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 23 Y C -0.785 175.234 175.900 0.198 0.000 0.958 23 Y CA -0.643 57.658 58.100 0.335 0.000 1.196 23 Y CB 1.008 39.676 38.460 0.347 0.000 1.137 23 Y HN 0.361 nan 8.280 nan 0.000 0.485 24 L N 7.806 128.901 121.223 -0.214 0.000 2.360 24 L HA 0.198 4.538 4.340 -0.000 0.000 0.276 24 L C 0.678 177.471 176.870 -0.129 0.000 1.121 24 L CA 0.246 54.953 54.840 -0.221 0.000 0.845 24 L CB 0.868 42.683 42.059 -0.407 0.000 1.143 24 L HN 0.790 nan 8.230 nan 0.000 0.452 25 I N 0.976 121.506 120.570 -0.068 0.000 2.512 25 I HA 0.085 4.255 4.170 -0.000 0.000 0.247 25 I C 0.477 176.570 176.117 -0.040 0.000 1.094 25 I CA 0.693 61.982 61.300 -0.017 0.000 1.427 25 I CB 0.377 38.309 38.000 -0.113 0.000 1.149 25 I HN 0.580 nan 8.210 nan 0.000 0.438 26 E N -0.643 119.531 120.200 -0.043 0.000 2.335 26 E HA 0.390 4.740 4.350 -0.000 0.000 0.280 26 E C -1.765 174.919 176.600 0.140 0.000 0.918 26 E CA -0.516 55.892 56.400 0.012 0.000 0.765 26 E CB 1.626 31.293 29.700 -0.055 0.000 1.218 26 E HN 0.064 nan 8.360 nan 0.000 0.425 27 C N 3.950 123.323 119.300 0.120 0.000 2.376 27 C HA 0.936 5.396 4.460 -0.000 0.000 0.335 27 C C -1.071 173.986 174.990 0.111 0.000 1.229 27 C CA -0.527 58.558 59.018 0.112 0.000 1.867 27 C CB -0.504 27.215 27.740 -0.034 0.000 2.319 27 C HN 0.692 nan 8.230 nan 0.000 0.515 28 Y N -0.820 119.403 120.300 -0.128 0.000 2.741 28 Y HA 0.642 5.192 4.550 -0.000 0.000 0.339 28 Y C 0.095 175.960 175.900 -0.059 0.000 1.226 28 Y CA -0.628 57.395 58.100 -0.129 0.000 1.072 28 Y CB 0.321 38.729 38.460 -0.086 0.000 1.331 28 Y HN 0.823 nan 8.280 nan 0.000 0.453 29 S N 0.733 116.437 115.700 0.007 0.000 3.783 29 S HA -0.195 4.275 4.470 -0.000 0.000 0.360 29 S C -0.561 174.007 174.600 -0.054 0.000 1.006 29 S CA 0.243 58.425 58.200 -0.030 0.000 1.115 29 S CB -1.319 61.842 63.200 -0.065 0.000 0.893 29 S HN 1.153 nan 8.310 nan 0.000 0.475 30 L N 3.077 124.276 121.223 -0.039 0.000 2.540 30 L HA 0.303 4.643 4.340 -0.000 0.000 0.276 30 L C 0.688 177.572 176.870 0.024 0.000 1.212 30 L CA 0.992 55.838 54.840 0.010 0.000 0.893 30 L CB 0.314 42.349 42.059 -0.041 0.000 1.138 30 L HN 0.571 nan 8.230 nan 0.000 0.491 31 D N 2.159 122.583 120.400 0.039 0.000 2.383 31 D HA 0.063 4.703 4.640 -0.000 0.000 0.248 31 D C 0.507 176.830 176.300 0.037 0.000 1.170 31 D CA -0.334 53.683 54.000 0.028 0.000 0.977 31 D CB 0.438 41.250 40.800 0.020 0.000 1.120 31 D HN 0.528 nan 8.370 nan 0.000 0.481 32 D N -0.364 120.055 120.400 0.032 0.000 2.221 32 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 32 D C 1.043 177.368 176.300 0.043 0.000 0.982 32 D CA 1.202 55.224 54.000 0.036 0.000 0.857 32 D CB -0.005 40.812 40.800 0.029 0.000 0.934 32 D HN 0.473 nan 8.370 nan 0.000 0.475 33 K N -0.270 120.155 120.400 0.041 0.000 2.374 33 K HA 0.368 4.688 4.320 -0.000 0.000 0.196 33 K C 0.581 177.214 176.600 0.056 0.000 1.023 33 K CA 0.418 56.733 56.287 0.046 0.000 1.103 33 K CB 0.687 33.210 32.500 0.038 0.000 0.848 33 K HN -0.019 nan 8.250 nan 0.000 0.528 34 A N 1.320 124.177 122.820 0.061 0.000 2.822 34 A HA -0.297 4.023 4.320 -0.000 0.000 0.287 34 A C 0.895 178.527 177.584 0.079 0.000 1.479 34 A CA 1.432 53.509 52.037 0.067 0.000 0.779 34 A CB -2.017 17.019 19.000 0.060 0.000 1.022 34 A HN 0.569 nan 8.150 nan 0.000 0.532 35 E N -0.832 119.416 120.200 0.081 0.000 2.166 35 E HA 0.116 4.466 4.350 -0.000 0.000 0.192 35 E C 1.072 177.736 176.600 0.108 0.000 0.967 35 E CA 1.061 57.511 56.400 0.082 0.000 0.840 35 E CB 0.258 29.988 29.700 0.050 0.000 0.795 35 E HN 1.065 nan 8.360 nan 0.000 0.470 36 T N -1.151 113.463 114.554 0.101 0.000 2.896 36 T HA 0.605 4.955 4.350 -0.000 0.000 0.297 36 T C -0.873 173.898 174.700 0.117 0.000 1.108 36 T CA -1.027 61.086 62.100 0.021 0.000 1.004 36 T CB 1.575 70.403 68.868 -0.066 0.000 1.159 36 T HN 0.088 nan 8.240 nan 0.000 0.499 37 F N -1.702 118.208 119.950 -0.068 0.000 2.713 37 F HA 0.775 5.301 4.527 -0.000 0.000 0.311 37 F C -1.128 174.544 175.800 -0.214 0.000 1.141 37 F CA -1.410 56.497 58.000 -0.155 0.000 0.939 37 F CB 1.249 40.167 39.000 -0.136 0.000 1.325 37 F HN 0.625 nan 8.300 nan 0.000 0.453 38 K N 1.340 121.560 120.400 -0.301 0.000 2.098 38 K HA 0.787 5.107 4.320 -0.000 0.000 0.258 38 K C -1.448 174.966 176.600 -0.309 0.000 0.973 38 K CA -1.106 54.869 56.287 -0.521 0.000 0.898 38 K CB 2.449 34.348 32.500 -1.002 0.000 1.057 38 K HN 0.540 nan 8.250 nan 0.000 0.447 39 V N 2.261 122.090 119.914 -0.142 0.000 2.638 39 V HA 0.242 4.362 4.120 -0.000 0.000 0.306 39 V C -0.592 175.480 176.094 -0.037 0.000 1.052 39 V CA -0.988 61.328 62.300 0.028 0.000 0.885 39 V CB 1.797 33.693 31.823 0.122 0.000 0.999 39 V HN 0.777 nan 8.190 nan 0.000 0.424 40 N N 2.835 121.517 118.700 -0.030 0.000 2.372 40 N HA 0.824 5.564 4.740 -0.000 0.000 0.285 40 N C -0.830 174.437 175.510 -0.405 0.000 1.008 40 N CA 0.068 52.984 53.050 -0.222 0.000 0.880 40 N CB 2.232 40.673 38.487 -0.077 0.000 1.239 40 N HN 0.930 nan 8.380 nan 0.000 0.484 41 A N 2.361 124.736 122.820 -0.742 0.000 2.586 41 A HA 0.599 4.919 4.320 -0.000 0.000 0.290 41 A C -1.940 175.302 177.584 -0.569 0.000 1.086 41 A CA -0.597 51.080 52.037 -0.600 0.000 0.665 41 A CB 0.647 19.359 19.000 -0.479 0.000 1.279 41 A HN 0.484 nan 8.150 nan 0.000 0.423 42 F N 0.010 119.993 119.950 0.056 0.000 2.399 42 F HA 0.635 5.162 4.527 -0.000 0.000 0.334 42 F C 0.058 176.091 175.800 0.388 0.000 1.097 42 F CA -0.511 57.605 58.000 0.193 0.000 1.076 42 F CB 1.835 40.936 39.000 0.170 0.000 1.162 42 F HN 0.440 nan 8.300 nan 0.000 0.495 43 L N 2.559 124.177 121.223 0.658 0.000 2.313 43 L HA 0.587 4.927 4.340 -0.000 0.000 0.283 43 L C -0.554 176.591 176.870 0.457 0.000 1.013 43 L CA 0.033 55.203 54.840 0.550 0.000 0.816 43 L CB 1.279 43.648 42.059 0.517 0.000 1.236 43 L HN 0.477 nan 8.230 nan 0.000 0.419 44 S N 5.834 121.762 115.700 0.380 0.000 2.489 44 S HA 0.791 5.261 4.470 -0.000 0.000 0.291 44 S C -0.682 174.131 174.600 0.356 0.000 1.151 44 S CA -0.519 57.884 58.200 0.339 0.000 1.082 44 S CB 1.040 64.385 63.200 0.242 0.000 1.019 44 S HN 0.551 nan 8.310 nan 0.000 0.492 45 L N 1.891 123.372 121.223 0.429 0.000 2.408 45 L HA 0.679 5.019 4.340 -0.000 0.000 0.268 45 L C -0.341 176.784 176.870 0.426 0.000 0.986 45 L CA -0.498 54.590 54.840 0.415 0.000 0.820 45 L CB 2.225 44.508 42.059 0.375 0.000 1.303 45 L HN 0.564 nan 8.230 nan 0.000 0.411 46 S N 1.841 117.773 115.700 0.387 0.000 2.571 46 S HA 0.823 5.293 4.470 -0.000 0.000 0.284 46 S C -1.748 173.081 174.600 0.381 0.000 1.128 46 S CA -0.449 57.877 58.200 0.209 0.000 0.970 46 S CB 1.108 64.378 63.200 0.117 0.000 1.039 46 S HN 0.575 nan 8.310 nan 0.000 0.485 47 W N 2.862 124.223 121.300 0.101 0.000 3.005 47 W HA 0.721 5.381 4.660 -0.000 0.000 0.343 47 W C -1.691 174.885 176.519 0.096 0.000 1.243 47 W CA -1.010 56.398 57.345 0.105 0.000 1.186 47 W CB 0.390 29.945 29.460 0.157 0.000 1.453 47 W HN 0.586 nan 8.180 nan 0.000 0.575 48 K N 1.716 122.222 120.400 0.177 0.000 2.183 48 K HA 0.359 4.679 4.320 -0.000 0.000 0.274 48 K C -1.364 175.345 176.600 0.181 0.000 1.009 48 K CA -0.190 56.134 56.287 0.063 0.000 0.888 48 K CB 1.137 33.680 32.500 0.070 0.000 1.078 48 K HN 0.442 nan 8.250 nan 0.000 0.459 49 D N 3.435 123.883 120.400 0.081 0.000 2.421 49 D HA 0.123 4.763 4.640 -0.000 0.000 0.254 49 D C 0.420 176.757 176.300 0.061 0.000 1.238 49 D CA -0.461 53.620 54.000 0.135 0.000 0.919 49 D CB 0.796 41.733 40.800 0.228 0.000 1.152 49 D HN 0.735 nan 8.370 nan 0.000 0.552 50 R N 2.808 123.336 120.500 0.048 0.000 2.285 50 R HA 0.032 4.372 4.340 -0.000 0.000 0.213 50 R C 0.875 177.200 176.300 0.042 0.000 1.068 50 R CA 0.429 56.548 56.100 0.031 0.000 1.004 50 R CB 0.011 30.323 30.300 0.019 0.000 0.873 50 R HN 0.170 nan 8.270 nan 0.000 0.467 51 R N 0.630 121.158 120.500 0.046 0.000 2.316 51 R HA 0.115 4.455 4.340 -0.000 0.000 0.202 51 R C 1.379 177.723 176.300 0.074 0.000 1.029 51 R CA 0.629 56.761 56.100 0.052 0.000 1.018 51 R CB 0.028 30.354 30.300 0.043 0.000 0.888 51 R HN 0.278 nan 8.270 nan 0.000 0.471 52 L N -0.059 121.211 121.223 0.079 0.000 2.693 52 L HA 0.314 4.654 4.340 -0.000 0.000 0.235 52 L C 0.654 177.666 176.870 0.236 0.000 1.127 52 L CA -0.567 54.346 54.840 0.123 0.000 0.914 52 L CB 0.281 42.355 42.059 0.026 0.000 1.193 52 L HN 0.021 nan 8.230 nan 0.000 0.502 53 A N 1.330 124.237 122.820 0.145 0.000 2.483 53 A HA 0.374 4.694 4.320 -0.000 0.000 0.238 53 A C -0.407 177.307 177.584 0.217 0.000 1.070 53 A CA 0.304 52.398 52.037 0.096 0.000 0.770 53 A CB -0.133 18.873 19.000 0.010 0.000 1.008 53 A HN 0.304 nan 8.150 nan 0.000 0.497 54 F N -0.730 119.239 119.950 0.031 0.000 2.645 54 F HA 0.595 5.122 4.527 -0.000 0.000 0.310 54 F C -0.874 174.939 175.800 0.021 0.000 1.102 54 F CA -1.614 56.406 58.000 0.032 0.000 0.952 54 F CB 1.252 40.280 39.000 0.045 0.000 1.326 54 F HN 0.405 nan 8.300 nan 0.000 0.456 55 D N 3.409 123.906 120.400 0.162 0.000 2.339 55 D HA 0.316 4.956 4.640 -0.000 0.000 0.241 55 D C -1.750 174.664 176.300 0.189 0.000 1.183 55 D CA -2.548 51.495 54.000 0.072 0.000 0.859 55 D CB 1.699 42.544 40.800 0.075 0.000 1.067 55 D HN 0.336 nan 8.370 nan 0.000 0.484 56 P HA -0.086 nan 4.420 nan 0.000 0.225 56 P C 1.375 178.754 177.300 0.132 0.000 1.156 56 P CA 0.281 63.506 63.100 0.208 0.000 0.787 56 P CB 0.571 32.320 31.700 0.082 0.000 0.802 57 V N 1.114 121.072 119.914 0.074 0.000 2.302 57 V HA -0.124 3.996 4.120 -0.000 0.000 0.243 57 V C 2.817 178.943 176.094 0.053 0.000 1.036 57 V CA 1.488 63.819 62.300 0.051 0.000 1.020 57 V CB -1.056 30.784 31.823 0.028 0.000 0.657 57 V HN 0.003 nan 8.190 nan 0.000 0.453 58 R N 1.334 121.869 120.500 0.058 0.000 2.081 58 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 58 R C 2.568 178.906 176.300 0.063 0.000 1.131 58 R CA 1.852 57.984 56.100 0.053 0.000 0.960 58 R CB -0.997 29.336 30.300 0.055 0.000 0.856 58 R HN 0.696 nan 8.270 nan 0.000 0.436 59 S N -1.063 114.697 115.700 0.099 0.000 2.470 59 S HA 0.071 4.541 4.470 -0.000 0.000 0.225 59 S C 1.543 176.177 174.600 0.057 0.000 1.006 59 S CA 0.807 59.058 58.200 0.084 0.000 0.934 59 S CB 0.350 63.624 63.200 0.124 0.000 0.778 59 S HN 0.511 nan 8.310 nan 0.000 0.517 60 G N 0.517 109.362 108.800 0.074 0.000 2.179 60 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 60 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 60 G C 0.200 175.131 174.900 0.052 0.000 0.977 60 G CA 0.517 45.647 45.100 0.050 0.000 0.641 60 G HN 1.692 nan 8.290 nan 0.000 0.533 61 V N -3.665 116.299 119.914 0.084 0.000 2.960 61 V HA 0.870 4.990 4.120 -0.000 0.000 0.315 61 V C 0.876 177.115 176.094 0.243 0.000 1.087 61 V CA -0.713 61.635 62.300 0.081 0.000 0.982 61 V CB 1.779 33.575 31.823 -0.045 0.000 1.039 61 V HN 0.079 nan 8.190 nan 0.000 0.437 62 R N 1.350 121.969 120.500 0.198 0.000 2.365 62 R HA 0.594 4.934 4.340 -0.000 0.000 0.223 62 R C -0.693 175.809 176.300 0.336 0.000 0.899 62 R CA 0.261 56.513 56.100 0.254 0.000 1.059 62 R CB 1.362 31.731 30.300 0.115 0.000 1.086 62 R HN 0.634 nan 8.270 nan 0.000 0.522 63 V N 1.009 121.086 119.914 0.272 0.000 2.851 63 V HA 0.269 4.389 4.120 -0.000 0.000 0.307 63 V C -1.017 175.101 176.094 0.040 0.000 1.129 63 V CA -0.993 61.447 62.300 0.232 0.000 0.932 63 V CB 2.679 34.569 31.823 0.112 0.000 1.024 63 V HN -0.002 nan 8.190 nan 0.000 0.426 64 K N 1.644 122.046 120.400 0.003 0.000 2.203 64 K HA 0.755 5.074 4.320 -0.000 0.000 0.251 64 K C -0.775 175.797 176.600 -0.046 0.000 0.944 64 K CA -0.643 55.546 56.287 -0.163 0.000 0.829 64 K CB 2.293 34.618 32.500 -0.292 0.000 1.125 64 K HN 0.674 nan 8.250 nan 0.000 0.430 65 T N 1.691 116.136 114.554 -0.182 0.000 2.859 65 T HA 0.485 4.835 4.350 -0.000 0.000 0.281 65 T C -1.195 173.355 174.700 -0.251 0.000 1.005 65 T CA -0.431 61.612 62.100 -0.094 0.000 1.025 65 T CB 0.418 69.240 68.868 -0.076 0.000 0.977 65 T HN 0.293 nan 8.240 nan 0.000 0.458 66 Y N 0.469 120.777 120.300 0.014 0.000 2.605 66 Y HA 0.560 5.110 4.550 -0.000 0.000 0.343 66 Y C 0.125 176.052 175.900 0.045 0.000 1.036 66 Y CA -1.198 56.922 58.100 0.034 0.000 1.065 66 Y CB 1.680 40.179 38.460 0.065 0.000 1.288 66 Y HN 0.455 nan 8.280 nan 0.000 0.481 67 E N 3.155 123.486 120.200 0.217 0.000 2.231 67 E HA 0.330 4.680 4.350 -0.000 0.000 0.277 67 E C -1.901 174.810 176.600 0.186 0.000 0.999 67 E CA -2.520 53.971 56.400 0.151 0.000 0.827 67 E CB 1.177 30.937 29.700 0.099 0.000 1.101 67 E HN 0.175 nan 8.360 nan 0.000 0.393 68 P HA -0.211 nan 4.420 nan 0.000 0.217 68 P C 0.014 177.385 177.300 0.119 0.000 1.148 68 P CA 1.326 64.526 63.100 0.166 0.000 0.834 68 P CB 0.337 32.135 31.700 0.162 0.000 0.783 69 E N 0.036 120.298 120.200 0.103 0.000 2.268 69 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 69 E C 2.085 178.747 176.600 0.104 0.000 0.995 69 E CA 1.239 57.689 56.400 0.084 0.000 0.836 69 E CB -0.872 28.869 29.700 0.068 0.000 0.763 69 E HN 0.285 nan 8.360 nan 0.000 0.491 70 A N 0.756 123.662 122.820 0.143 0.000 2.132 70 A HA 0.234 4.554 4.320 -0.000 0.000 0.213 70 A C 1.031 178.703 177.584 0.148 0.000 1.154 70 A CA 0.165 52.304 52.037 0.171 0.000 0.753 70 A CB -0.370 18.787 19.000 0.261 0.000 0.826 70 A HN 0.345 nan 8.150 nan 0.000 0.469 71 I N -7.092 113.554 120.570 0.127 0.000 3.042 71 I HA 0.660 4.830 4.170 -0.000 0.000 0.310 71 I C -0.534 175.692 176.117 0.181 0.000 1.117 71 I CA -1.443 59.925 61.300 0.113 0.000 1.003 71 I CB 1.260 39.259 38.000 -0.002 0.000 1.228 71 I HN 0.173 nan 8.210 nan 0.000 0.443 72 W N 5.281 126.619 121.300 0.063 0.000 2.216 72 W HA 0.621 5.281 4.660 0.000 0.000 0.326 72 W C -1.233 175.311 176.519 0.042 0.000 1.319 72 W CA 0.029 57.391 57.345 0.028 0.000 1.213 72 W CB 0.568 30.027 29.460 -0.002 0.000 1.171 72 W HN 0.356 nan 8.180 nan 0.000 0.557 73 I N 8.936 128.860 120.570 -1.076 0.000 2.534 73 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 73 I C -1.785 173.162 176.117 -1.950 0.000 1.077 73 I CA -2.435 58.100 61.300 -1.275 0.000 1.051 73 I CB 1.998 39.650 38.000 -0.582 0.000 1.234 73 I HN 0.240 nan 8.210 nan 0.000 0.425 74 P HA 0.026 nan 4.420 nan 0.000 0.267 74 P C -0.913 175.936 177.300 -0.752 0.000 1.200 74 P CA 0.068 62.395 63.100 -1.290 0.000 0.772 74 P CB 0.500 31.706 31.700 -0.824 0.000 0.855 75 E N 2.381 122.313 120.200 -0.447 0.000 2.046 75 E HA 0.296 4.646 4.350 -0.000 0.000 0.279 75 E C -0.150 176.347 176.600 -0.171 0.000 0.989 75 E CA -0.608 55.626 56.400 -0.277 0.000 0.798 75 E CB 0.568 30.159 29.700 -0.182 0.000 1.086 75 E HN 0.314 nan 8.360 nan 0.000 0.399 76 I N 3.411 123.895 120.570 -0.144 0.000 2.353 76 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 76 I C 0.283 176.420 176.117 0.034 0.000 0.992 76 I CA -0.653 60.622 61.300 -0.041 0.000 1.268 76 I CB 0.803 38.803 38.000 -0.000 0.000 1.387 76 I HN 0.299 nan 8.210 nan 0.000 0.478 77 R N 5.479 126.019 120.500 0.066 0.000 2.480 77 R HA 0.437 4.777 4.340 -0.000 0.000 0.306 77 R C -1.048 175.386 176.300 0.223 0.000 0.958 77 R CA -0.872 55.295 56.100 0.111 0.000 0.861 77 R CB 1.364 31.681 30.300 0.028 0.000 1.171 77 R HN 0.199 nan 8.270 nan 0.000 0.445 78 F N 1.910 121.807 119.950 -0.087 0.000 2.467 78 F HA 0.082 4.609 4.527 -0.000 0.000 0.362 78 F C 1.787 177.577 175.800 -0.017 0.000 1.090 78 F CA -0.625 57.342 58.000 -0.055 0.000 1.202 78 F CB 0.434 39.370 39.000 -0.106 0.000 1.113 78 F HN 0.191 nan 8.300 nan 0.000 0.541 79 V N 2.063 122.073 119.914 0.160 0.000 2.302 79 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 79 V C 1.317 177.480 176.094 0.115 0.000 1.036 79 V CA 1.469 63.833 62.300 0.106 0.000 1.020 79 V CB -0.455 31.418 31.823 0.083 0.000 0.657 79 V HN 0.782 nan 8.190 nan 0.000 0.453 80 N N 1.937 120.741 118.700 0.174 0.000 3.324 80 N HA 0.218 4.957 4.740 -0.000 0.000 0.302 80 N C -0.651 174.909 175.510 0.084 0.000 1.360 80 N CA 0.033 53.165 53.050 0.136 0.000 1.190 80 N CB 0.704 39.317 38.487 0.210 0.000 1.462 80 N HN 0.412 nan 8.380 nan 0.000 0.532 81 V N -3.214 116.737 119.914 0.063 0.000 2.914 81 V HA 0.430 4.549 4.120 -0.000 0.000 0.314 81 V C 1.296 177.378 176.094 -0.018 0.000 1.084 81 V CA -0.966 61.340 62.300 0.010 0.000 0.963 81 V CB 2.164 33.998 31.823 0.019 0.000 1.025 81 V HN 0.292 nan 8.190 nan 0.000 0.432 82 E N 2.342 122.514 120.200 -0.047 0.000 2.023 82 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 82 E C 0.366 176.944 176.600 -0.037 0.000 1.003 82 E CA 1.595 57.970 56.400 -0.041 0.000 0.809 82 E CB 0.183 29.852 29.700 -0.052 0.000 0.755 82 E HN 0.847 nan 8.360 nan 0.000 0.449 83 N N -0.897 117.775 118.700 -0.047 0.000 2.328 83 N HA 0.328 5.067 4.740 -0.000 0.000 0.299 83 N C -1.190 174.280 175.510 -0.066 0.000 1.179 83 N CA -0.053 52.968 53.050 -0.048 0.000 0.793 83 N CB 1.622 40.081 38.487 -0.046 0.000 1.366 83 N HN 0.208 nan 8.380 nan 0.000 0.493 84 A N 1.217 123.997 122.820 -0.067 0.000 2.616 84 A HA -0.066 4.254 4.320 -0.000 0.000 0.234 84 A C 0.887 178.387 177.584 -0.141 0.000 1.024 84 A CA 0.213 52.191 52.037 -0.099 0.000 0.758 84 A CB -0.251 18.702 19.000 -0.079 0.000 0.939 84 A HN 0.709 nan 8.150 nan 0.000 0.510 85 R N 1.595 121.940 120.500 -0.257 0.000 2.811 85 R HA 0.131 4.471 4.340 -0.000 0.000 0.265 85 R C -0.753 175.464 176.300 -0.138 0.000 1.026 85 R CA 0.295 56.230 56.100 -0.274 0.000 1.142 85 R CB 0.207 30.142 30.300 -0.609 0.000 1.027 85 R HN 0.621 nan 8.270 nan 0.000 0.465 86 D N 0.664 121.029 120.400 -0.058 0.000 2.373 86 D HA 0.418 5.058 4.640 -0.000 0.000 0.227 86 D C -1.361 174.953 176.300 0.023 0.000 1.091 86 D CA -0.333 53.655 54.000 -0.020 0.000 0.840 86 D CB 1.302 42.096 40.800 -0.010 0.000 1.060 86 D HN 0.713 nan 8.370 nan 0.000 0.502 87 A N 3.767 126.600 122.820 0.023 0.000 2.365 87 A HA 0.605 4.925 4.320 -0.000 0.000 0.318 87 A C -1.111 176.508 177.584 0.058 0.000 1.091 87 A CA -0.863 51.216 52.037 0.070 0.000 0.763 87 A CB 1.313 20.359 19.000 0.077 0.000 1.248 87 A HN 0.559 nan 8.150 nan 0.000 0.442 88 D N 1.844 122.281 120.400 0.062 0.000 2.481 88 D HA 0.340 4.980 4.640 -0.000 0.000 0.246 88 D C -0.316 176.008 176.300 0.041 0.000 1.109 88 D CA -0.186 53.841 54.000 0.044 0.000 0.845 88 D CB 1.974 42.788 40.800 0.024 0.000 1.160 88 D HN 0.238 nan 8.370 nan 0.000 0.534 89 V N 2.516 122.442 119.914 0.021 0.000 2.557 89 V HA -0.069 4.051 4.120 -0.000 0.000 0.301 89 V C 1.507 177.570 176.094 -0.052 0.000 1.026 89 V CA 0.213 62.473 62.300 -0.066 0.000 1.137 89 V CB 1.032 32.830 31.823 -0.041 0.000 0.917 89 V HN 0.416 nan 8.190 nan 0.000 0.484 90 V N 3.112 122.976 119.914 -0.083 0.000 2.521 90 V HA 0.168 4.288 4.120 -0.000 0.000 0.239 90 V C 0.468 176.524 176.094 -0.063 0.000 1.053 90 V CA 1.124 63.407 62.300 -0.028 0.000 1.073 90 V CB 0.198 32.044 31.823 0.040 0.000 0.746 90 V HN 1.022 nan 8.190 nan 0.000 0.476 91 D N -1.253 119.074 120.400 -0.121 0.000 2.990 91 D HA 0.506 5.145 4.640 -0.000 0.000 0.227 91 D C -1.324 174.921 176.300 -0.090 0.000 1.249 91 D CA -0.245 53.705 54.000 -0.084 0.000 0.891 91 D CB 1.530 42.287 40.800 -0.073 0.000 1.647 91 D HN 0.142 nan 8.370 nan 0.000 0.530 92 I N 3.182 123.753 120.570 0.002 0.000 2.439 92 I HA 0.373 4.543 4.170 -0.000 0.000 0.283 92 I C -0.605 175.577 176.117 0.109 0.000 1.023 92 I CA -0.576 60.778 61.300 0.089 0.000 1.100 92 I CB 1.640 39.758 38.000 0.196 0.000 1.238 92 I HN 0.370 nan 8.210 nan 0.000 0.445 93 S N 5.648 121.394 115.700 0.076 0.000 2.536 93 S HA 0.806 5.276 4.470 -0.000 0.000 0.287 93 S C -0.901 173.751 174.600 0.086 0.000 1.101 93 S CA -0.664 57.591 58.200 0.091 0.000 0.950 93 S CB 2.271 65.499 63.200 0.047 0.000 1.056 93 S HN 0.215 nan 8.310 nan 0.000 0.481 94 V N 2.720 122.736 119.914 0.169 0.000 2.495 94 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 94 V C 0.291 176.550 176.094 0.275 0.000 1.031 94 V CA -0.614 61.794 62.300 0.180 0.000 0.871 94 V CB 1.731 33.717 31.823 0.272 0.000 0.988 94 V HN 1.032 nan 8.190 nan 0.000 0.432 95 S N 5.425 121.205 115.700 0.134 0.000 2.652 95 S HA 0.315 4.785 4.470 -0.000 0.000 0.270 95 S C -1.648 172.848 174.600 -0.174 0.000 1.243 95 S CA -0.915 57.313 58.200 0.047 0.000 0.999 95 S CB 1.371 64.546 63.200 -0.042 0.000 0.973 95 S HN 0.611 nan 8.310 nan 0.000 0.544 96 P HA -0.154 nan 4.420 nan 0.000 0.216 96 P C 0.807 177.789 177.300 -0.531 0.000 1.150 96 P CA 1.152 63.577 63.100 -1.125 0.000 0.843 96 P CB -0.083 31.157 31.700 -0.767 0.000 0.787 97 D N -1.825 118.410 120.400 -0.275 0.000 2.363 97 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 97 D C 1.363 177.607 176.300 -0.092 0.000 1.020 97 D CA 0.783 54.691 54.000 -0.153 0.000 0.892 97 D CB -0.981 39.757 40.800 -0.104 0.000 0.900 97 D HN 0.258 nan 8.370 nan 0.000 0.531 98 G N -0.666 108.089 108.800 -0.076 0.000 2.176 98 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 98 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 98 G C 0.306 175.163 174.900 -0.072 0.000 0.986 98 G CA 0.160 45.247 45.100 -0.022 0.000 0.643 98 G HN 0.425 nan 8.290 nan 0.000 0.522 99 T N 1.782 116.281 114.554 -0.090 0.000 2.769 99 T HA 0.441 4.791 4.350 -0.000 0.000 0.293 99 T C 0.699 175.268 174.700 -0.218 0.000 0.931 99 T CA 0.100 62.111 62.100 -0.148 0.000 1.139 99 T CB 1.829 70.641 68.868 -0.093 0.000 0.881 99 T HN 0.494 nan 8.240 nan 0.000 0.532 100 V N 5.136 124.764 119.914 -0.478 0.000 2.498 100 V HA 0.253 4.373 4.120 -0.000 0.000 0.279 100 V C 0.342 176.138 176.094 -0.496 0.000 1.048 100 V CA -0.582 61.357 62.300 -0.602 0.000 0.967 100 V CB 1.099 32.206 31.823 -1.194 0.000 0.988 100 V HN 0.791 nan 8.190 nan 0.000 0.473 101 Q N 3.462 123.130 119.800 -0.220 0.000 2.341 101 Q HA 0.421 4.761 4.340 -0.000 0.000 0.268 101 Q C -1.502 174.530 176.000 0.053 0.000 1.013 101 Q CA -0.551 55.213 55.803 -0.065 0.000 0.798 101 Q CB 2.343 31.067 28.738 -0.022 0.000 1.253 101 Q HN 0.783 nan 8.270 nan 0.000 0.457 102 Y N 3.287 123.599 120.300 0.021 0.000 2.352 102 Y HA 0.583 5.133 4.550 -0.000 0.000 0.339 102 Y C -1.820 174.163 175.900 0.139 0.000 0.992 102 Y CA -1.132 57.044 58.100 0.127 0.000 1.100 102 Y CB 0.940 39.577 38.460 0.295 0.000 1.192 102 Y HN 0.568 nan 8.280 nan 0.000 0.458 103 L N 6.927 127.961 121.223 -0.314 0.000 2.385 103 L HA 0.520 4.860 4.340 -0.000 0.000 0.273 103 L C -1.284 175.404 176.870 -0.303 0.000 0.990 103 L CA -0.331 54.406 54.840 -0.172 0.000 0.821 103 L CB 1.717 43.722 42.059 -0.089 0.000 1.279 103 L HN 0.817 nan 8.230 nan 0.000 0.412 104 E N 4.203 124.412 120.200 0.015 0.000 2.343 104 E HA 0.544 4.894 4.350 -0.000 0.000 0.270 104 E C -1.239 175.549 176.600 0.313 0.000 0.895 104 E CA -1.140 55.327 56.400 0.112 0.000 0.767 104 E CB 1.905 31.721 29.700 0.194 0.000 1.248 104 E HN 0.413 nan 8.360 nan 0.000 0.440 105 R N 2.537 123.149 120.500 0.187 0.000 2.338 105 R HA 0.376 4.716 4.340 -0.000 0.000 0.317 105 R C -1.384 174.940 176.300 0.040 0.000 0.968 105 R CA -0.440 55.652 56.100 -0.013 0.000 0.849 105 R CB 0.575 30.780 30.300 -0.158 0.000 1.128 105 R HN 0.646 nan 8.270 nan 0.000 0.448 106 F N 0.058 119.960 119.950 -0.080 0.000 2.631 106 F HA 0.696 5.223 4.527 -0.000 0.000 0.328 106 F C -0.837 174.905 175.800 -0.097 0.000 1.067 106 F CA -1.033 56.911 58.000 -0.093 0.000 0.969 106 F CB 1.723 40.642 39.000 -0.136 0.000 1.332 106 F HN 0.296 nan 8.300 nan 0.000 0.490 107 S N 0.779 116.530 115.700 0.086 0.000 2.541 107 S HA 0.908 5.378 4.470 -0.000 0.000 0.280 107 S C -1.281 173.384 174.600 0.107 0.000 1.112 107 S CA -0.011 58.202 58.200 0.022 0.000 0.925 107 S CB 1.299 64.504 63.200 0.009 0.000 1.067 107 S HN 1.560 nan 8.310 nan 0.000 0.479 108 A N 3.024 125.878 122.820 0.057 0.000 2.605 108 A HA 0.729 5.049 4.320 -0.000 0.000 0.294 108 A C -1.157 176.371 177.584 -0.093 0.000 1.062 108 A CA -0.816 51.214 52.037 -0.011 0.000 0.682 108 A CB 1.340 20.338 19.000 -0.004 0.000 1.278 108 A HN 0.815 nan 8.150 nan 0.000 0.410 109 R N 1.568 121.991 120.500 -0.129 0.000 2.198 109 R HA 0.571 4.910 4.340 -0.000 0.000 0.339 109 R C -1.251 174.908 176.300 -0.235 0.000 1.020 109 R CA -0.245 55.730 56.100 -0.208 0.000 0.864 109 R CB 0.731 30.936 30.300 -0.159 0.000 1.105 109 R HN 0.520 nan 8.270 nan 0.000 0.463 110 V N 6.731 126.382 119.914 -0.438 0.000 2.546 110 V HA 0.197 4.316 4.120 -0.000 0.000 0.284 110 V C 0.314 176.149 176.094 -0.432 0.000 1.050 110 V CA -0.537 61.494 62.300 -0.448 0.000 0.981 110 V CB 1.468 32.865 31.823 -0.710 0.000 0.990 110 V HN 0.679 nan 8.190 nan 0.000 0.474 111 L N 4.455 125.574 121.223 -0.173 0.000 2.314 111 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 111 L C 0.257 177.141 176.870 0.022 0.000 1.068 111 L CA 0.297 55.099 54.840 -0.063 0.000 0.894 111 L CB 0.824 42.879 42.059 -0.007 0.000 1.275 111 L HN 0.642 nan 8.230 nan 0.000 0.432 112 S N 3.440 119.185 115.700 0.075 0.000 2.413 112 S HA 0.377 4.847 4.470 -0.000 0.000 0.170 112 S C -2.584 172.151 174.600 0.226 0.000 1.294 112 S CA -0.916 57.401 58.200 0.194 0.000 1.201 112 S CB 0.830 64.186 63.200 0.260 0.000 1.328 112 S HN 0.192 nan 8.310 nan 0.000 0.418 113 P HA 0.110 nan 4.420 nan 0.000 0.264 113 P C -0.767 176.567 177.300 0.057 0.000 1.183 113 P CA -0.288 62.874 63.100 0.102 0.000 0.763 113 P CB 0.319 32.065 31.700 0.076 0.000 0.807 114 L N 3.599 124.825 121.223 0.004 0.000 2.397 114 L HA 0.188 4.528 4.340 -0.000 0.000 0.271 114 L C 1.136 177.999 176.870 -0.012 0.000 1.148 114 L CA 0.429 55.213 54.840 -0.094 0.000 0.825 114 L CB -0.233 41.688 42.059 -0.230 0.000 1.117 114 L HN 0.379 nan 8.230 nan 0.000 0.456 124 Q N 1.394 121.220 119.800 0.044 0.000 2.590 124 Q HA 0.693 5.033 4.340 -0.000 0.000 0.295 124 Q C -1.646 174.294 176.000 -0.100 0.000 0.973 124 Q CA -1.119 54.673 55.803 -0.018 0.000 0.768 124 Q CB 1.499 30.224 28.738 -0.022 0.000 1.479 124 Q HN 0.475 nan 8.270 nan 0.000 0.419 125 T N 1.813 116.303 114.554 -0.107 0.000 2.791 125 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 125 T C -0.301 174.216 174.700 -0.306 0.000 0.999 125 T CA -0.566 61.407 62.100 -0.212 0.000 0.952 125 T CB 0.409 69.182 68.868 -0.159 0.000 0.938 125 T HN 0.362 nan 8.240 nan 0.000 0.444 126 L N 3.439 124.429 121.223 -0.389 0.000 2.375 126 L HA 0.590 4.929 4.340 -0.000 0.000 0.268 126 L C 0.294 176.878 176.870 -0.476 0.000 1.058 126 L CA -1.102 53.568 54.840 -0.283 0.000 0.803 126 L CB 0.832 42.750 42.059 -0.234 0.000 1.212 126 L HN 0.550 nan 8.230 nan 0.000 0.451 127 H N 2.207 121.251 119.070 -0.043 0.000 2.637 127 H HA 0.542 5.098 4.556 -0.000 0.000 0.363 127 H C -0.936 174.258 175.328 -0.223 0.000 1.131 127 H CA -0.537 55.370 56.048 -0.236 0.000 1.183 127 H CB 2.755 32.185 29.762 -0.553 0.000 1.637 127 H HN 0.372 nan 8.280 nan 0.000 0.531 128 I N 3.449 123.949 120.570 -0.117 0.000 2.411 128 I HA 0.163 4.332 4.170 -0.000 0.000 0.284 128 I C -0.946 175.042 176.117 -0.215 0.000 1.012 128 I CA -0.711 60.531 61.300 -0.097 0.000 1.119 128 I CB 0.864 38.898 38.000 0.057 0.000 1.261 128 I HN 0.324 nan 8.210 nan 0.000 0.448 129 Y N 6.255 126.577 120.300 0.035 0.000 2.323 129 Y HA 0.549 5.099 4.550 -0.000 0.000 0.331 129 Y C -0.255 175.559 175.900 -0.144 0.000 1.092 129 Y CA -0.719 57.373 58.100 -0.013 0.000 1.150 129 Y CB 1.146 39.604 38.460 -0.003 0.000 1.200 129 Y HN 0.349 nan 8.280 nan 0.000 0.472 130 L N 4.970 126.193 121.223 0.001 0.000 2.365 130 L HA 0.616 4.956 4.340 -0.000 0.000 0.273 130 L C -0.288 176.576 176.870 -0.009 0.000 1.000 130 L CA -0.872 53.894 54.840 -0.124 0.000 0.819 130 L CB 1.744 43.676 42.059 -0.211 0.000 1.284 130 L HN 0.587 nan 8.230 nan 0.000 0.418 131 I N -0.157 120.406 120.570 -0.011 0.000 3.108 131 I HA 0.845 5.014 4.170 -0.000 0.000 0.312 131 I C -1.264 174.846 176.117 -0.012 0.000 1.095 131 I CA -1.133 60.164 61.300 -0.005 0.000 1.000 131 I CB 2.378 40.370 38.000 -0.012 0.000 1.229 131 I HN 0.312 nan 8.210 nan 0.000 0.454 132 V N 2.859 122.764 119.914 -0.014 0.000 2.769 132 V HA 0.557 4.677 4.120 -0.000 0.000 0.312 132 V C -0.108 175.976 176.094 -0.017 0.000 1.061 132 V CA -0.672 61.612 62.300 -0.026 0.000 0.931 132 V CB 2.148 33.956 31.823 -0.026 0.000 1.010 132 V HN 0.768 nan 8.190 nan 0.000 0.433 133 R N 3.396 123.882 120.500 -0.024 0.000 2.594 133 R HA 0.363 4.703 4.340 -0.000 0.000 0.272 133 R C 0.045 176.357 176.300 0.020 0.000 1.074 133 R CA -0.222 55.872 56.100 -0.009 0.000 1.105 133 R CB 0.974 31.265 30.300 -0.015 0.000 1.008 133 R HN 0.765 nan 8.270 nan 0.000 0.472 134 S N 1.088 116.798 115.700 0.017 0.000 2.601 134 S HA 0.327 4.796 4.470 -0.000 0.000 0.271 134 S C 0.142 174.760 174.600 0.031 0.000 1.305 134 S CA -0.863 57.350 58.200 0.021 0.000 1.022 134 S CB 1.347 64.553 63.200 0.010 0.000 0.940 134 S HN 0.456 nan 8.310 nan 0.000 0.525 135 V N -0.268 119.657 119.914 0.018 0.000 3.001 135 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 135 V C 0.169 176.246 176.094 -0.028 0.000 1.099 135 V CA -0.940 61.360 62.300 -0.000 0.000 0.989 135 V CB 1.905 33.716 31.823 -0.020 0.000 1.040 135 V HN 0.795 nan 8.190 nan 0.000 0.434 136 D N 0.400 120.780 120.400 -0.033 0.000 2.305 136 D HA -0.083 4.556 4.640 -0.000 0.000 0.206 136 D C 1.616 177.885 176.300 -0.050 0.000 0.974 136 D CA 1.484 55.464 54.000 -0.034 0.000 0.871 136 D CB -0.418 40.368 40.800 -0.023 0.000 0.947 136 D HN 0.823 nan 8.370 nan 0.000 0.516 137 T N -2.707 111.801 114.554 -0.076 0.000 3.067 137 T HA 0.120 4.469 4.350 -0.000 0.000 0.261 137 T C 0.917 175.556 174.700 -0.101 0.000 1.110 137 T CA 0.015 62.062 62.100 -0.089 0.000 1.113 137 T CB 0.219 69.021 68.868 -0.109 0.000 0.917 137 T HN -0.102 nan 8.240 nan 0.000 0.499 138 R N 1.529 121.961 120.500 -0.113 0.000 2.673 138 R HA 0.368 4.708 4.340 -0.000 0.000 0.281 138 R C -1.176 175.085 176.300 -0.065 0.000 0.991 138 R CA -0.605 55.433 56.100 -0.103 0.000 0.896 138 R CB 1.151 31.353 30.300 -0.163 0.000 1.201 138 R HN 0.316 nan 8.270 nan 0.000 0.457 139 N N 3.387 122.061 118.700 -0.043 0.000 2.405 139 N HA 0.137 4.877 4.740 -0.000 0.000 0.260 139 N C -0.583 174.917 175.510 -0.015 0.000 1.152 139 N CA -0.116 52.920 53.050 -0.023 0.000 0.948 139 N CB 0.523 39.001 38.487 -0.014 0.000 1.111 139 N HN 0.389 nan 8.380 nan 0.000 0.485 140 I N 3.668 124.236 120.570 -0.003 0.000 2.331 140 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 140 I C -0.223 175.909 176.117 0.024 0.000 0.998 140 I CA -0.777 60.534 61.300 0.019 0.000 1.267 140 I CB 1.563 39.590 38.000 0.045 0.000 1.386 140 I HN 0.161 nan 8.210 nan 0.000 0.476 141 V N 7.446 127.380 119.914 0.033 0.000 2.487 141 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 141 V C 0.067 176.187 176.094 0.043 0.000 1.028 141 V CA -0.635 61.684 62.300 0.032 0.000 0.860 141 V CB 2.045 33.885 31.823 0.028 0.000 0.991 141 V HN 0.495 nan 8.190 nan 0.000 0.427 142 L N 4.442 125.685 121.223 0.035 0.000 2.326 142 L HA 0.782 5.122 4.340 -0.000 0.000 0.278 142 L C 0.423 177.315 176.870 0.036 0.000 1.092 142 L CA 0.058 54.923 54.840 0.042 0.000 0.810 142 L CB 1.319 43.398 42.059 0.034 0.000 1.153 142 L HN 0.790 nan 8.230 nan 0.000 0.439 143 A N 3.321 126.172 122.820 0.050 0.000 2.435 143 A HA 0.821 5.141 4.320 -0.000 0.000 0.296 143 A C -0.979 176.625 177.584 0.034 0.000 1.147 143 A CA -0.538 51.518 52.037 0.032 0.000 0.775 143 A CB 1.856 20.882 19.000 0.043 0.000 1.340 143 A HN 0.347 nan 8.150 nan 0.000 0.427 144 V N 1.601 121.513 119.914 -0.003 0.000 2.394 144 V HA 0.346 4.466 4.120 -0.000 0.000 0.282 144 V C -0.738 175.372 176.094 0.027 0.000 1.031 144 V CA -0.371 61.922 62.300 -0.012 0.000 0.881 144 V CB 1.505 33.256 31.823 -0.120 0.000 0.982 144 V HN 0.860 nan 8.190 nan 0.000 0.451 145 D N 4.062 124.507 120.400 0.075 0.000 2.443 145 D HA 0.301 4.941 4.640 -0.000 0.000 0.221 145 D C 0.901 177.248 176.300 0.079 0.000 1.097 145 D CA -0.214 53.832 54.000 0.076 0.000 0.865 145 D CB 1.219 42.078 40.800 0.099 0.000 1.034 145 D HN 0.426 nan 8.370 nan 0.000 0.511 146 L N 2.644 123.894 121.223 0.046 0.000 2.265 146 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 146 L C 1.946 178.865 176.870 0.082 0.000 1.117 146 L CA 0.820 55.687 54.840 0.044 0.000 0.782 146 L CB -0.082 41.984 42.059 0.012 0.000 0.914 146 L HN 0.458 nan 8.230 nan 0.000 0.441 147 E N 0.097 120.345 120.200 0.080 0.000 2.338 147 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 147 E C 1.303 177.977 176.600 0.124 0.000 1.007 147 E CA 0.627 57.081 56.400 0.089 0.000 0.849 147 E CB 0.172 29.910 29.700 0.064 0.000 0.774 147 E HN 0.368 nan 8.360 nan 0.000 0.506 148 K N 0.570 121.060 120.400 0.149 0.000 2.373 148 K HA 0.168 4.488 4.320 -0.000 0.000 0.202 148 K C -0.203 176.575 176.600 0.296 0.000 1.025 148 K CA 0.054 56.459 56.287 0.197 0.000 1.115 148 K CB 1.428 34.033 32.500 0.175 0.000 0.858 148 K HN -0.086 nan 8.250 nan 0.000 0.525 149 V N 0.912 120.986 119.914 0.268 0.000 2.370 149 V HA 0.624 4.744 4.120 -0.000 0.000 0.279 149 V C 0.533 176.825 176.094 0.330 0.000 1.029 149 V CA -0.528 61.951 62.300 0.298 0.000 0.870 149 V CB 1.327 33.236 31.823 0.143 0.000 0.984 149 V HN 0.424 nan 8.190 nan 0.000 0.451 150 G N 4.559 113.595 108.800 0.392 0.000 2.561 150 G HA2 0.705 4.665 3.960 -0.000 0.000 0.310 150 G HA3 0.705 4.665 3.960 -0.000 0.000 0.310 150 G C -1.591 173.116 174.900 -0.321 0.000 1.292 150 G CA -0.769 44.423 45.100 0.154 0.000 0.811 150 G HN 0.729 nan 8.290 nan 0.000 0.482 151 K N -0.648 119.402 120.400 -0.583 0.000 2.527 151 K HA 0.431 4.751 4.320 -0.000 0.000 0.260 151 K C -0.023 176.312 176.600 -0.443 0.000 0.937 151 K CA -1.001 54.914 56.287 -0.619 0.000 0.826 151 K CB 2.164 34.491 32.500 -0.288 0.000 1.359 151 K HN 0.301 nan 8.250 nan 0.000 0.434 152 N N 0.806 119.346 118.700 -0.267 0.000 2.166 152 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 152 N C -0.412 175.120 175.510 0.037 0.000 1.019 152 N CA 2.206 55.288 53.050 0.053 0.000 0.856 152 N CB -0.031 38.517 38.487 0.102 0.000 0.993 152 N HN 0.893 nan 8.380 nan 0.000 0.426 153 D N -2.485 117.909 120.400 -0.010 0.000 3.103 153 D HA 0.140 4.780 4.640 -0.000 0.000 0.337 153 D C -0.515 175.791 176.300 0.009 0.000 1.356 153 D CA -0.426 53.582 54.000 0.014 0.000 0.951 153 D CB -0.195 40.620 40.800 0.025 0.000 1.438 153 D HN -0.310 nan 8.370 nan 0.000 0.562 154 D N -0.907 119.508 120.400 0.026 0.000 2.349 154 D HA 0.204 4.844 4.640 -0.000 0.000 0.214 154 D C -0.064 176.270 176.300 0.056 0.000 1.063 154 D CA 0.311 54.332 54.000 0.035 0.000 0.847 154 D CB 0.716 41.536 40.800 0.034 0.000 0.933 154 D HN 0.120 nan 8.370 nan 0.000 0.513 155 V N 2.440 122.389 119.914 0.059 0.000 2.370 155 V HA 0.105 4.225 4.120 -0.000 0.000 0.279 155 V C 0.842 177.016 176.094 0.133 0.000 1.029 155 V CA -0.701 61.652 62.300 0.089 0.000 0.870 155 V CB 1.453 33.308 31.823 0.053 0.000 0.984 155 V HN -0.069 nan 8.190 nan 0.000 0.451 156 F N 6.886 126.839 119.950 0.004 0.000 2.037 156 F HA 0.201 4.728 4.527 -0.000 0.000 0.291 156 F C 0.410 176.186 175.800 -0.040 0.000 1.137 156 F CA 1.440 59.406 58.000 -0.057 0.000 1.178 156 F CB 0.147 39.097 39.000 -0.082 0.000 0.995 156 F HN 0.395 nan 8.300 nan 0.000 0.472 157 L N -4.183 116.926 121.223 -0.190 0.000 2.963 157 L HA 0.393 4.733 4.340 -0.000 0.000 0.273 157 L C -0.316 176.546 176.870 -0.012 0.000 1.078 157 L CA -1.049 53.644 54.840 -0.247 0.000 0.970 157 L CB 0.375 42.104 42.059 -0.551 0.000 1.564 157 L HN -0.327 nan 8.230 nan 0.000 0.381 158 T N 1.395 115.946 114.554 -0.006 0.000 2.738 158 T HA 0.401 4.751 4.350 -0.000 0.000 0.277 158 T C 1.068 175.826 174.700 0.097 0.000 0.981 158 T CA 1.432 63.554 62.100 0.037 0.000 1.211 158 T CB -0.319 68.560 68.868 0.018 0.000 0.932 158 T HN 1.449 nan 8.240 nan 0.000 0.522 159 G N 2.983 111.799 108.800 0.026 0.000 2.218 159 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 159 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 159 G C -0.340 174.347 174.900 -0.354 0.000 0.994 159 G CA -0.757 44.251 45.100 -0.153 0.000 0.637 159 G HN 0.645 nan 8.290 nan 0.000 0.505 160 W N 1.317 122.639 121.300 0.037 0.000 2.957 160 W HA 0.652 5.312 4.660 -0.000 0.000 0.336 160 W C -0.851 175.724 176.519 0.092 0.000 1.087 160 W CA -0.833 56.565 57.345 0.087 0.000 1.235 160 W CB 1.414 31.001 29.460 0.212 0.000 1.399 160 W HN -0.064 nan 8.180 nan 0.000 0.480 161 D N 2.218 122.776 120.400 0.263 0.000 2.294 161 D HA 0.450 5.089 4.640 -0.000 0.000 0.250 161 D C -0.264 176.131 176.300 0.158 0.000 1.058 161 D CA -0.365 53.736 54.000 0.168 0.000 0.950 161 D CB 1.736 42.588 40.800 0.087 0.000 1.158 161 D HN 0.194 nan 8.370 nan 0.000 0.453 162 I N 2.166 122.794 120.570 0.095 0.000 2.304 162 I HA 0.053 4.223 4.170 -0.000 0.000 0.291 162 I C 1.465 177.598 176.117 0.027 0.000 1.018 162 I CA -0.473 60.842 61.300 0.026 0.000 1.260 162 I CB 1.119 39.121 38.000 0.003 0.000 1.390 162 I HN 0.146 nan 8.210 nan 0.000 0.475 163 E N 3.821 124.030 120.200 0.016 0.000 2.051 163 E HA -0.011 4.338 4.350 -0.000 0.000 0.189 163 E C 0.498 177.114 176.600 0.027 0.000 0.979 163 E CA 0.821 57.233 56.400 0.021 0.000 0.803 163 E CB 0.136 29.846 29.700 0.016 0.000 0.761 163 E HN 0.747 nan 8.360 nan 0.000 0.451 164 S N -0.936 114.781 115.700 0.029 0.000 2.588 164 S HA 0.580 5.050 4.470 -0.000 0.000 0.269 164 S C -1.336 173.350 174.600 0.143 0.000 1.157 164 S CA -0.981 57.259 58.200 0.066 0.000 0.824 164 S CB 1.680 64.903 63.200 0.037 0.000 1.126 164 S HN 0.053 nan 8.310 nan 0.000 0.464 165 F N 1.904 121.836 119.950 -0.029 0.000 2.671 165 F HA 0.679 5.205 4.527 -0.000 0.000 0.332 165 F C -0.363 175.446 175.800 0.015 0.000 1.189 165 F CA 0.019 58.012 58.000 -0.013 0.000 0.988 165 F CB 1.364 40.362 39.000 -0.002 0.000 1.258 165 F HN 1.053 nan 8.300 nan 0.000 0.471 166 T N 1.876 116.256 114.554 -0.290 0.000 2.716 166 T HA 0.994 5.344 4.350 -0.000 0.000 0.286 166 T C -0.892 173.508 174.700 -0.501 0.000 1.052 166 T CA -0.842 61.048 62.100 -0.351 0.000 1.024 166 T CB 1.660 70.418 68.868 -0.183 0.000 1.349 166 T HN 0.861 nan 8.240 nan 0.000 0.525 167 A N -0.131 122.402 122.820 -0.478 0.000 2.539 167 A HA 0.815 5.134 4.320 -0.000 0.000 0.296 167 A C -1.546 175.815 177.584 -0.372 0.000 1.073 167 A CA -0.783 50.861 52.037 -0.654 0.000 0.700 167 A CB 1.917 20.158 19.000 -1.264 0.000 1.296 167 A HN 0.891 nan 8.150 nan 0.000 0.405 168 V N 1.542 121.274 119.914 -0.303 0.000 2.612 168 V HA 0.313 4.433 4.120 -0.000 0.000 0.301 168 V C -0.574 175.446 176.094 -0.123 0.000 1.059 168 V CA -0.542 61.666 62.300 -0.155 0.000 0.886 168 V CB 1.915 33.688 31.823 -0.083 0.000 1.007 168 V HN 0.778 nan 8.190 nan 0.000 0.426 169 V N 6.461 126.321 119.914 -0.089 0.000 2.439 169 V HA 0.326 4.445 4.120 -0.000 0.000 0.271 169 V C 0.371 176.452 176.094 -0.021 0.000 1.040 169 V CA -0.167 62.105 62.300 -0.047 0.000 1.002 169 V CB 0.630 32.433 31.823 -0.034 0.000 1.000 169 V HN 0.689 nan 8.190 nan 0.000 0.477 170 K N 6.249 126.649 120.400 -0.000 0.000 2.221 170 K HA 0.556 4.876 4.320 -0.000 0.000 0.243 170 K C -2.667 173.933 176.600 0.000 0.000 0.968 170 K CA -2.130 54.161 56.287 0.007 0.000 0.846 170 K CB 1.996 34.514 32.500 0.029 0.000 1.141 170 K HN 0.272 nan 8.250 nan 0.000 0.434 171 P HA 0.039 nan 4.420 nan 0.000 0.268 171 P C -0.946 176.343 177.300 -0.019 0.000 1.205 171 P CA -0.160 62.933 63.100 -0.011 0.000 0.771 171 P CB 0.482 32.173 31.700 -0.015 0.000 0.858 172 A N 3.116 125.931 122.820 -0.008 0.000 2.309 172 A HA 0.254 4.574 4.320 -0.000 0.000 0.298 172 A C 0.634 178.227 177.584 0.014 0.000 1.165 172 A CA -0.691 51.343 52.037 -0.005 0.000 0.821 172 A CB -0.130 18.884 19.000 0.023 0.000 1.102 172 A HN 0.484 nan 8.150 nan 0.000 0.500 173 N N 1.528 120.236 118.700 0.014 0.000 3.127 173 N HA 0.293 5.032 4.740 -0.000 0.000 0.317 173 N C -1.431 174.190 175.510 0.185 0.000 1.242 173 N CA 0.997 54.070 53.050 0.039 0.000 1.203 173 N CB -0.850 37.647 38.487 0.017 0.000 1.462 173 N HN 0.554 nan 8.380 nan 0.000 0.546 174 F N -1.108 118.809 119.950 -0.055 0.000 2.890 174 F HA 0.313 4.840 4.527 -0.000 0.000 0.326 174 F C -0.951 174.829 175.800 -0.034 0.000 1.143 174 F CA -1.138 56.836 58.000 -0.043 0.000 0.906 174 F CB 0.532 39.505 39.000 -0.044 0.000 1.303 174 F HN -0.000 nan 8.300 nan 0.000 0.447 175 A N 1.421 124.321 122.820 0.132 0.000 2.264 175 A HA 0.979 5.298 4.320 -0.000 0.000 0.304 175 A C -1.057 176.569 177.584 0.070 0.000 1.100 175 A CA -0.358 51.705 52.037 0.043 0.000 0.839 175 A CB 1.497 20.487 19.000 -0.017 0.000 1.121 175 A HN 1.188 nan 8.150 nan 0.000 0.496 181 E N 0.018 120.234 120.200 0.027 0.000 2.431 181 E HA 0.140 4.490 4.350 -0.000 0.000 0.200 181 E C 0.565 177.173 176.600 0.013 0.000 0.995 181 E CA 0.467 56.879 56.400 0.020 0.000 0.915 181 E CB 1.065 30.771 29.700 0.011 0.000 0.930 181 E HN 0.676 nan 8.360 nan 0.000 0.496 182 S N 0.620 116.328 115.700 0.013 0.000 2.903 182 S HA 0.654 5.124 4.470 -0.000 0.000 0.314 182 S C -0.906 173.700 174.600 0.010 0.000 1.177 182 S CA -0.901 57.304 58.200 0.008 0.000 0.859 182 S CB 2.374 65.577 63.200 0.006 0.000 1.265 182 S HN 0.116 nan 8.310 nan 0.000 0.584 183 K N -0.608 119.801 120.400 0.015 0.000 2.774 183 K HA 0.394 4.714 4.320 -0.000 0.000 0.283 183 K C -2.222 174.403 176.600 0.042 0.000 1.050 183 K CA -0.934 55.370 56.287 0.030 0.000 0.872 183 K CB 0.164 32.680 32.500 0.027 0.000 1.434 183 K HN 0.592 nan 8.250 nan 0.000 0.372 184 L N 1.739 122.995 121.223 0.056 0.000 2.309 184 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 184 L C -0.797 176.117 176.870 0.074 0.000 1.036 184 L CA -0.774 54.074 54.840 0.013 0.000 0.806 184 L CB 1.488 43.550 42.059 0.005 0.000 1.220 184 L HN 0.726 nan 8.230 nan 0.000 0.429 185 D N 2.416 122.809 120.400 -0.011 0.000 2.441 185 D HA 0.204 4.844 4.640 -0.000 0.000 0.231 185 D C -1.091 175.118 176.300 -0.152 0.000 1.073 185 D CA -0.285 53.735 54.000 0.033 0.000 0.850 185 D CB 0.526 41.429 40.800 0.171 0.000 1.062 185 D HN 0.121 nan 8.370 nan 0.000 0.524 186 Y N 2.164 122.379 120.300 -0.141 0.000 2.365 186 Y HA 0.265 4.815 4.550 -0.000 0.000 0.340 186 Y C 0.633 176.460 175.900 -0.121 0.000 1.016 186 Y CA -0.133 57.867 58.100 -0.168 0.000 1.196 186 Y CB 1.063 39.467 38.460 -0.094 0.000 1.167 186 Y HN 0.174 nan 8.280 nan 0.000 0.509 187 Q N 3.835 123.591 119.800 -0.073 0.000 2.348 187 Q HA 0.363 4.703 4.340 -0.000 0.000 0.265 187 Q C -1.392 174.626 176.000 0.030 0.000 0.998 187 Q CA -1.026 54.703 55.803 -0.123 0.000 0.831 187 Q CB 2.023 30.675 28.738 -0.143 0.000 1.251 187 Q HN 0.466 nan 8.270 nan 0.000 0.456 188 L N 3.665 124.871 121.223 -0.029 0.000 2.272 188 L HA 0.321 4.661 4.340 -0.000 0.000 0.284 188 L C -0.597 176.147 176.870 -0.211 0.000 1.045 188 L CA -0.025 54.794 54.840 -0.034 0.000 0.842 188 L CB 0.803 42.754 42.059 -0.179 0.000 1.224 188 L HN 0.471 nan 8.230 nan 0.000 0.430 189 R N 6.374 126.801 120.500 -0.122 0.000 2.254 189 R HA 0.621 4.960 4.340 -0.000 0.000 0.318 189 R C -0.813 175.410 176.300 -0.128 0.000 1.031 189 R CA -0.416 55.607 56.100 -0.129 0.000 0.905 189 R CB 0.555 30.819 30.300 -0.060 0.000 1.050 189 R HN 0.796 nan 8.270 nan 0.000 0.456 190 I N 0.314 120.799 120.570 -0.141 0.000 2.892 190 I HA 0.650 4.820 4.170 -0.000 0.000 0.306 190 I C -0.960 175.242 176.117 0.142 0.000 1.078 190 I CA -0.890 60.376 61.300 -0.057 0.000 1.032 190 I CB 2.560 40.405 38.000 -0.258 0.000 1.229 190 I HN 0.649 nan 8.210 nan 0.000 0.435 191 S N 2.284 118.150 115.700 0.276 0.000 2.541 191 S HA 0.559 5.029 4.470 -0.000 0.000 0.271 191 S C -0.639 174.067 174.600 0.176 0.000 1.133 191 S CA -1.065 57.303 58.200 0.281 0.000 0.876 191 S CB 1.812 65.078 63.200 0.110 0.000 1.105 191 S HN 0.820 nan 8.310 nan 0.000 0.470 192 R N 1.283 121.674 120.500 -0.181 0.000 2.583 192 R HA 0.097 4.437 4.340 -0.000 0.000 0.274 192 R C 0.649 176.771 176.300 -0.296 0.000 0.998 192 R CA 0.299 56.023 56.100 -0.627 0.000 1.081 192 R CB 0.259 30.172 30.300 -0.644 0.000 0.940 192 R HN 0.681 nan 8.270 nan 0.000 0.413 193 Q N 0.000 119.616 119.800 -0.307 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.707 55.803 -0.160 0.000 1.022 193 Q CB 0.000 28.660 28.738 -0.129 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481