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_F DATA FIRST_RESID 4 DATA SEQUENCE MVSPPPPXXX EPLTVNTGIY LIECYSLDDK AETFKVNAFL SLSWKDRRLA DATA SEQUENCE FDPVRSGVRV KTYEPEAIWI PEIRFVNVEN ARDADVVDIS VSPDGTVQYL DATA SEQUENCE ERFSARVLSP LDXXXXXXDS QTLHIYLIVR SVDTRNIVLA VDLEKVGKND DATA SEQUENCE DVFLTGWDIE SFTAVVKPAN FALEDRLESK 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 0.000 176.365 176.300 0.108 0.000 1.140 4 M CA 0.000 55.337 55.300 0.062 0.000 0.988 4 M CB 0.000 32.636 32.600 0.061 0.000 1.302 5 V N 1.680 121.667 119.914 0.122 0.000 3.499 5 V HA 0.292 4.412 4.120 -0.000 0.000 0.308 5 V C 0.787 177.018 176.094 0.229 0.000 1.319 5 V CA 0.622 63.040 62.300 0.196 0.000 1.194 5 V CB -1.272 30.638 31.823 0.145 0.000 1.072 5 V HN 0.545 nan 8.190 nan 0.000 0.426 6 S N 0.325 116.085 115.700 0.100 0.000 2.652 6 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 6 S C -2.685 171.730 174.600 -0.309 0.000 1.243 6 S CA -1.423 56.756 58.200 -0.035 0.000 0.999 6 S CB 1.182 64.343 63.200 -0.066 0.000 0.973 6 S HN 0.132 nan 8.310 nan 0.000 0.544 7 P HA 0.234 nan 4.420 nan 0.000 0.269 7 P C -2.421 174.507 177.300 -0.620 0.000 1.209 7 P CA -1.033 61.245 63.100 -1.371 0.000 0.776 7 P CB -0.472 30.528 31.700 -1.166 0.000 0.876 8 P HA 0.128 nan 4.420 nan 0.000 0.268 8 P C -2.447 174.753 177.300 -0.166 0.000 1.204 8 P CA -1.399 61.596 63.100 -0.174 0.000 0.768 8 P CB -0.642 31.054 31.700 -0.007 0.000 0.842 9 P HA 0.200 nan 4.420 nan 0.000 0.275 9 P C -2.130 175.141 177.300 -0.049 0.000 1.228 9 P CA -1.127 61.925 63.100 -0.079 0.000 0.786 9 P CB -0.913 30.756 31.700 -0.052 0.000 0.927 15 P HA 0.172 nan 4.420 nan 0.000 0.274 15 P C -0.860 176.449 177.300 0.015 0.000 1.231 15 P CA -0.669 62.431 63.100 0.001 0.000 0.790 15 P CB 0.648 32.354 31.700 0.009 0.000 0.951 16 L N 2.740 123.972 121.223 0.015 0.000 2.261 16 L HA 0.260 4.600 4.340 -0.000 0.000 0.289 16 L C -0.151 176.769 176.870 0.084 0.000 1.059 16 L CA 0.282 55.152 54.840 0.051 0.000 0.816 16 L CB -0.164 41.901 42.059 0.010 0.000 1.191 16 L HN 0.287 nan 8.230 nan 0.000 0.431 17 T N 4.815 119.435 114.554 0.109 0.000 2.794 17 T HA 0.366 4.715 4.350 -0.000 0.000 0.296 17 T C -0.128 174.684 174.700 0.187 0.000 0.949 17 T CA -0.238 61.933 62.100 0.118 0.000 1.101 17 T CB 0.702 69.631 68.868 0.101 0.000 0.905 17 T HN 0.352 nan 8.240 nan 0.000 0.516 18 V N 5.804 125.817 119.914 0.165 0.000 2.313 18 V HA 0.268 4.388 4.120 -0.000 0.000 0.278 18 V C 0.291 176.495 176.094 0.182 0.000 1.017 18 V CA -1.143 61.286 62.300 0.215 0.000 0.823 18 V CB 0.840 32.735 31.823 0.120 0.000 1.010 18 V HN 0.783 nan 8.190 nan 0.000 0.443 19 N N 3.391 122.216 118.700 0.209 0.000 2.520 19 N HA 0.363 5.103 4.740 -0.000 0.000 0.273 19 N C 0.230 175.863 175.510 0.205 0.000 1.155 19 N CA 0.033 53.186 53.050 0.172 0.000 0.967 19 N CB 1.952 40.529 38.487 0.150 0.000 1.092 19 N HN 0.812 nan 8.380 nan 0.000 0.457 20 T N -1.696 112.977 114.554 0.197 0.000 2.916 20 T HA 0.809 5.159 4.350 -0.000 0.000 0.292 20 T C 0.035 174.907 174.700 0.287 0.000 1.055 20 T CA -0.956 61.292 62.100 0.247 0.000 1.009 20 T CB 2.106 71.129 68.868 0.258 0.000 1.118 20 T HN 0.414 nan 8.240 nan 0.000 0.497 21 G N 0.753 109.737 108.800 0.307 0.000 2.706 21 G HA2 0.668 4.628 3.960 -0.000 0.000 0.297 21 G HA3 0.668 4.628 3.960 -0.000 0.000 0.297 21 G C -1.614 173.468 174.900 0.303 0.000 1.403 21 G CA -0.919 44.381 45.100 0.333 0.000 0.954 21 G HN 0.909 nan 8.290 nan 0.000 0.500 22 I N 0.859 121.612 120.570 0.306 0.000 2.498 22 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 22 I C -1.473 174.962 176.117 0.530 0.000 1.032 22 I CA -0.899 60.606 61.300 0.342 0.000 1.073 22 I CB 2.505 40.565 38.000 0.099 0.000 1.251 22 I HN 0.537 nan 8.210 nan 0.000 0.426 23 Y N 7.011 127.539 120.300 0.380 0.000 2.334 23 Y HA 0.523 5.073 4.550 -0.000 0.000 0.336 23 Y C -0.684 175.347 175.900 0.219 0.000 0.960 23 Y CA -0.614 57.691 58.100 0.342 0.000 1.164 23 Y CB 1.000 39.666 38.460 0.343 0.000 1.155 23 Y HN 0.375 nan 8.280 nan 0.000 0.478 24 L N 7.841 128.919 121.223 -0.242 0.000 2.360 24 L HA 0.174 4.514 4.340 -0.000 0.000 0.276 24 L C 0.714 177.490 176.870 -0.156 0.000 1.121 24 L CA 0.275 54.975 54.840 -0.233 0.000 0.845 24 L CB 0.816 42.636 42.059 -0.398 0.000 1.143 24 L HN 0.796 nan 8.230 nan 0.000 0.452 25 I N 1.051 121.578 120.570 -0.072 0.000 2.556 25 I HA 0.077 4.247 4.170 -0.000 0.000 0.251 25 I C 0.481 176.572 176.117 -0.043 0.000 1.105 25 I CA 0.711 61.999 61.300 -0.020 0.000 1.436 25 I CB 0.334 38.276 38.000 -0.097 0.000 1.139 25 I HN 0.580 nan 8.210 nan 0.000 0.438 26 E N -0.695 119.480 120.200 -0.042 0.000 2.354 26 E HA 0.378 4.728 4.350 -0.000 0.000 0.283 26 E C -1.803 174.878 176.600 0.135 0.000 0.938 26 E CA -0.513 55.891 56.400 0.007 0.000 0.777 26 E CB 1.578 31.237 29.700 -0.069 0.000 1.222 26 E HN 0.043 nan 8.360 nan 0.000 0.423 27 C N 4.025 123.394 119.300 0.115 0.000 2.376 27 C HA 0.945 5.405 4.460 -0.000 0.000 0.335 27 C C -1.074 173.972 174.990 0.094 0.000 1.229 27 C CA -0.448 58.638 59.018 0.113 0.000 1.867 27 C CB -0.490 27.234 27.740 -0.025 0.000 2.319 27 C HN 0.680 nan 8.230 nan 0.000 0.515 28 Y N -0.746 119.468 120.300 -0.143 0.000 2.741 28 Y HA 0.623 5.173 4.550 -0.000 0.000 0.339 28 Y C 0.119 175.984 175.900 -0.058 0.000 1.226 28 Y CA -0.635 57.383 58.100 -0.136 0.000 1.072 28 Y CB 0.247 38.653 38.460 -0.090 0.000 1.331 28 Y HN 0.767 nan 8.280 nan 0.000 0.453 29 S N 0.686 116.393 115.700 0.011 0.000 3.706 29 S HA -0.207 4.263 4.470 -0.000 0.000 0.363 29 S C -0.448 174.123 174.600 -0.049 0.000 0.999 29 S CA 0.325 58.507 58.200 -0.030 0.000 1.143 29 S CB -1.308 61.849 63.200 -0.071 0.000 0.902 29 S HN 1.158 nan 8.310 nan 0.000 0.476 30 L N 3.015 124.219 121.223 -0.032 0.000 2.601 30 L HA 0.260 4.599 4.340 -0.000 0.000 0.277 30 L C 0.710 177.597 176.870 0.029 0.000 1.219 30 L CA 0.986 55.838 54.840 0.021 0.000 0.915 30 L CB 0.264 42.301 42.059 -0.036 0.000 1.160 30 L HN 0.562 nan 8.230 nan 0.000 0.494 31 D N 2.240 122.666 120.400 0.043 0.000 2.398 31 D HA 0.052 4.692 4.640 -0.000 0.000 0.247 31 D C 0.540 176.863 176.300 0.039 0.000 1.227 31 D CA -0.295 53.723 54.000 0.029 0.000 0.980 31 D CB 0.400 41.212 40.800 0.020 0.000 1.106 31 D HN 0.538 nan 8.370 nan 0.000 0.493 32 D N -0.521 119.898 120.400 0.032 0.000 2.221 32 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 32 D C 1.081 177.407 176.300 0.044 0.000 0.982 32 D CA 1.222 55.244 54.000 0.037 0.000 0.857 32 D CB -0.020 40.798 40.800 0.029 0.000 0.934 32 D HN 0.462 nan 8.370 nan 0.000 0.475 33 K N -0.374 120.051 120.400 0.042 0.000 2.374 33 K HA 0.368 4.688 4.320 -0.000 0.000 0.196 33 K C 0.520 177.154 176.600 0.056 0.000 1.023 33 K CA 0.405 56.720 56.287 0.046 0.000 1.103 33 K CB 0.716 33.239 32.500 0.037 0.000 0.848 33 K HN -0.015 nan 8.250 nan 0.000 0.528 34 A N 1.357 124.214 122.820 0.062 0.000 2.822 34 A HA -0.290 4.030 4.320 -0.000 0.000 0.287 34 A C 0.850 178.482 177.584 0.081 0.000 1.479 34 A CA 1.429 53.506 52.037 0.068 0.000 0.779 34 A CB -1.990 17.046 19.000 0.061 0.000 1.022 34 A HN 0.569 nan 8.150 nan 0.000 0.532 35 E N -0.903 119.346 120.200 0.082 0.000 2.251 35 E HA 0.129 4.478 4.350 -0.000 0.000 0.194 35 E C 1.029 177.690 176.600 0.102 0.000 0.964 35 E CA 1.017 57.465 56.400 0.080 0.000 0.868 35 E CB 0.317 30.046 29.700 0.048 0.000 0.828 35 E HN 1.075 nan 8.360 nan 0.000 0.481 36 T N -1.112 113.502 114.554 0.100 0.000 2.864 36 T HA 0.613 4.963 4.350 -0.000 0.000 0.299 36 T C -0.999 173.771 174.700 0.116 0.000 1.166 36 T CA -1.029 61.075 62.100 0.007 0.000 1.007 36 T CB 1.591 70.416 68.868 -0.073 0.000 1.219 36 T HN 0.085 nan 8.240 nan 0.000 0.506 37 F N -1.782 118.133 119.950 -0.058 0.000 2.693 37 F HA 0.725 5.252 4.527 -0.000 0.000 0.309 37 F C -1.063 174.621 175.800 -0.194 0.000 1.129 37 F CA -1.404 56.514 58.000 -0.137 0.000 0.948 37 F CB 1.204 40.141 39.000 -0.106 0.000 1.315 37 F HN 0.624 nan 8.300 nan 0.000 0.447 38 K N 1.649 121.885 120.400 -0.274 0.000 2.144 38 K HA 0.734 5.054 4.320 -0.000 0.000 0.270 38 K C -1.271 175.161 176.600 -0.279 0.000 1.005 38 K CA -0.971 55.023 56.287 -0.489 0.000 0.932 38 K CB 2.256 34.176 32.500 -0.966 0.000 1.021 38 K HN 0.547 nan 8.250 nan 0.000 0.462 39 V N 2.598 122.443 119.914 -0.116 0.000 2.588 39 V HA 0.225 4.344 4.120 -0.000 0.000 0.304 39 V C -0.466 175.635 176.094 0.010 0.000 1.042 39 V CA -0.992 61.344 62.300 0.061 0.000 0.877 39 V CB 1.782 33.699 31.823 0.156 0.000 0.996 39 V HN 0.782 nan 8.190 nan 0.000 0.425 40 N N 2.827 121.541 118.700 0.022 0.000 2.342 40 N HA 0.828 5.568 4.740 -0.000 0.000 0.293 40 N C -0.846 174.450 175.510 -0.357 0.000 1.026 40 N CA 0.055 53.003 53.050 -0.169 0.000 0.857 40 N CB 2.238 40.701 38.487 -0.040 0.000 1.256 40 N HN 0.933 nan 8.380 nan 0.000 0.484 41 A N 2.315 124.727 122.820 -0.680 0.000 2.586 41 A HA 0.564 4.884 4.320 -0.000 0.000 0.291 41 A C -1.913 175.329 177.584 -0.570 0.000 1.062 41 A CA -0.616 51.076 52.037 -0.574 0.000 0.666 41 A CB 0.580 19.328 19.000 -0.419 0.000 1.281 41 A HN 0.488 nan 8.150 nan 0.000 0.421 42 F N 0.134 120.109 119.950 0.042 0.000 2.404 42 F HA 0.625 5.152 4.527 -0.000 0.000 0.339 42 F C 0.121 176.130 175.800 0.348 0.000 1.105 42 F CA -0.452 57.648 58.000 0.167 0.000 1.087 42 F CB 1.768 40.865 39.000 0.162 0.000 1.143 42 F HN 0.454 nan 8.300 nan 0.000 0.491 43 L N 2.445 124.037 121.223 0.615 0.000 2.313 43 L HA 0.600 4.940 4.340 -0.000 0.000 0.283 43 L C -0.549 176.586 176.870 0.441 0.000 1.013 43 L CA 0.059 55.222 54.840 0.539 0.000 0.816 43 L CB 1.435 43.818 42.059 0.540 0.000 1.236 43 L HN 0.466 nan 8.230 nan 0.000 0.419 44 S N 5.435 121.359 115.700 0.374 0.000 2.475 44 S HA 0.817 5.287 4.470 -0.000 0.000 0.298 44 S C -0.769 174.052 174.600 0.367 0.000 1.119 44 S CA -0.509 57.891 58.200 0.333 0.000 1.085 44 S CB 1.108 64.451 63.200 0.238 0.000 1.028 44 S HN 0.561 nan 8.310 nan 0.000 0.489 45 L N 1.790 123.282 121.223 0.449 0.000 2.401 45 L HA 0.726 5.066 4.340 -0.000 0.000 0.266 45 L C -0.354 176.774 176.870 0.431 0.000 0.991 45 L CA -0.539 54.566 54.840 0.441 0.000 0.818 45 L CB 2.254 44.579 42.059 0.443 0.000 1.321 45 L HN 0.561 nan 8.230 nan 0.000 0.413 46 S N 1.396 117.342 115.700 0.410 0.000 2.575 46 S HA 0.809 5.279 4.470 -0.000 0.000 0.278 46 S C -1.854 172.986 174.600 0.399 0.000 1.139 46 S CA -0.474 57.863 58.200 0.228 0.000 0.954 46 S CB 1.112 64.389 63.200 0.128 0.000 1.054 46 S HN 0.589 nan 8.310 nan 0.000 0.483 47 W N 2.747 124.109 121.300 0.104 0.000 3.005 47 W HA 0.734 5.394 4.660 -0.000 0.000 0.343 47 W C -1.663 174.915 176.519 0.098 0.000 1.243 47 W CA -1.018 56.392 57.345 0.107 0.000 1.186 47 W CB 0.396 29.949 29.460 0.155 0.000 1.453 47 W HN 0.591 nan 8.180 nan 0.000 0.575 48 K N 1.652 122.175 120.400 0.205 0.000 2.183 48 K HA 0.337 4.657 4.320 -0.000 0.000 0.274 48 K C -1.332 175.391 176.600 0.205 0.000 1.009 48 K CA -0.179 56.162 56.287 0.090 0.000 0.888 48 K CB 1.077 33.629 32.500 0.086 0.000 1.078 48 K HN 0.439 nan 8.250 nan 0.000 0.459 49 D N 3.474 123.932 120.400 0.097 0.000 2.389 49 D HA 0.116 4.756 4.640 -0.000 0.000 0.256 49 D C 0.496 176.840 176.300 0.073 0.000 1.239 49 D CA -0.430 53.659 54.000 0.149 0.000 0.925 49 D CB 0.738 41.679 40.800 0.236 0.000 1.145 49 D HN 0.734 nan 8.370 nan 0.000 0.542 50 R N 2.780 123.316 120.500 0.059 0.000 2.189 50 R HA -0.006 4.333 4.340 -0.000 0.000 0.223 50 R C 0.999 177.329 176.300 0.050 0.000 1.092 50 R CA 0.494 56.618 56.100 0.041 0.000 0.989 50 R CB -0.045 30.271 30.300 0.028 0.000 0.876 50 R HN 0.167 nan 8.270 nan 0.000 0.457 51 R N 0.725 121.258 120.500 0.054 0.000 2.241 51 R HA 0.044 4.384 4.340 -0.000 0.000 0.224 51 R C 1.622 177.972 176.300 0.084 0.000 1.101 51 R CA 0.878 57.013 56.100 0.059 0.000 0.995 51 R CB -0.116 30.214 30.300 0.050 0.000 0.870 51 R HN 0.294 nan 8.270 nan 0.000 0.463 52 L N 0.010 121.289 121.223 0.094 0.000 2.640 52 L HA 0.277 4.617 4.340 -0.000 0.000 0.230 52 L C 0.720 177.740 176.870 0.250 0.000 1.123 52 L CA -0.566 54.361 54.840 0.145 0.000 0.900 52 L CB 0.108 42.208 42.059 0.069 0.000 1.146 52 L HN 0.047 nan 8.230 nan 0.000 0.484 53 A N 1.315 124.228 122.820 0.154 0.000 2.445 53 A HA 0.397 4.717 4.320 -0.000 0.000 0.242 53 A C -0.453 177.250 177.584 0.200 0.000 1.075 53 A CA 0.165 52.263 52.037 0.102 0.000 0.777 53 A CB -0.124 18.883 19.000 0.011 0.000 1.013 53 A HN 0.298 nan 8.150 nan 0.000 0.493 54 F N -0.300 119.669 119.950 0.033 0.000 2.645 54 F HA 0.615 5.142 4.527 -0.000 0.000 0.310 54 F C -0.987 174.826 175.800 0.022 0.000 1.102 54 F CA -1.516 56.503 58.000 0.033 0.000 0.952 54 F CB 1.382 40.408 39.000 0.045 0.000 1.326 54 F HN 0.409 nan 8.300 nan 0.000 0.456 55 D N 3.765 124.273 120.400 0.181 0.000 2.313 55 D HA 0.348 4.988 4.640 -0.000 0.000 0.239 55 D C -1.731 174.690 176.300 0.203 0.000 1.142 55 D CA -2.647 51.397 54.000 0.074 0.000 0.847 55 D CB 1.842 42.685 40.800 0.071 0.000 1.082 55 D HN 0.330 nan 8.370 nan 0.000 0.480 56 P HA -0.114 nan 4.420 nan 0.000 0.219 56 P C 1.434 178.827 177.300 0.155 0.000 1.150 56 P CA 0.408 63.639 63.100 0.218 0.000 0.814 56 P CB 0.535 32.276 31.700 0.069 0.000 0.787 57 V N 0.479 120.446 119.914 0.088 0.000 2.488 57 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 57 V C 2.755 178.888 176.094 0.066 0.000 1.046 57 V CA 1.417 63.757 62.300 0.065 0.000 1.053 57 V CB -1.032 30.814 31.823 0.039 0.000 0.679 57 V HN 0.034 nan 8.190 nan 0.000 0.458 58 R N 0.972 121.517 120.500 0.075 0.000 2.115 58 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 58 R C 2.303 178.639 176.300 0.061 0.000 1.111 58 R CA 1.633 57.769 56.100 0.061 0.000 0.976 58 R CB -0.315 30.022 30.300 0.062 0.000 0.870 58 R HN 0.665 nan 8.270 nan 0.000 0.445 59 S N -1.131 114.626 115.700 0.095 0.000 2.575 59 S HA 0.137 4.607 4.470 -0.000 0.000 0.215 59 S C 1.293 175.891 174.600 -0.003 0.000 0.966 59 S CA 0.264 58.487 58.200 0.038 0.000 0.911 59 S CB 0.867 64.076 63.200 0.014 0.000 0.780 59 S HN 0.461 nan 8.310 nan 0.000 0.514 60 G N 0.671 109.489 108.800 0.029 0.000 2.153 60 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.252 60 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.252 60 G C 0.111 175.010 174.900 -0.003 0.000 0.994 60 G CA 0.554 45.659 45.100 0.010 0.000 0.698 60 G HN 1.743 nan 8.290 nan 0.000 0.521 61 V N -4.820 115.101 119.914 0.011 0.000 3.049 61 V HA 0.810 4.930 4.120 -0.000 0.000 0.309 61 V C 0.822 176.996 176.094 0.133 0.000 1.148 61 V CA -0.653 61.649 62.300 0.003 0.000 0.990 61 V CB 1.592 33.346 31.823 -0.115 0.000 1.039 61 V HN 0.075 nan 8.190 nan 0.000 0.430 62 R N 1.528 122.108 120.500 0.133 0.000 2.223 62 R HA 0.543 4.883 4.340 -0.000 0.000 0.198 62 R C -0.309 176.176 176.300 0.308 0.000 0.984 62 R CA 0.670 56.886 56.100 0.193 0.000 1.018 62 R CB 0.875 31.231 30.300 0.094 0.000 0.945 62 R HN 0.593 nan 8.270 nan 0.000 0.479 63 V N 1.204 121.266 119.914 0.247 0.000 2.777 63 V HA 0.230 4.350 4.120 -0.000 0.000 0.306 63 V C -0.972 175.161 176.094 0.064 0.000 1.112 63 V CA -1.006 61.437 62.300 0.239 0.000 0.917 63 V CB 2.464 34.355 31.823 0.114 0.000 1.018 63 V HN 0.032 nan 8.190 nan 0.000 0.426 64 K N 1.820 122.236 120.400 0.025 0.000 2.123 64 K HA 0.733 5.053 4.320 -0.000 0.000 0.259 64 K C -0.574 175.983 176.600 -0.072 0.000 0.960 64 K CA -0.555 55.627 56.287 -0.176 0.000 0.872 64 K CB 1.959 34.256 32.500 -0.338 0.000 1.079 64 K HN 0.656 nan 8.250 nan 0.000 0.440 65 T N 1.921 116.347 114.554 -0.214 0.000 2.823 65 T HA 0.451 4.801 4.350 -0.000 0.000 0.279 65 T C -1.211 173.346 174.700 -0.239 0.000 0.998 65 T CA -0.473 61.561 62.100 -0.110 0.000 0.994 65 T CB 0.365 69.181 68.868 -0.086 0.000 0.960 65 T HN 0.296 nan 8.240 nan 0.000 0.448 66 Y N 0.674 120.983 120.300 0.016 0.000 2.605 66 Y HA 0.588 5.138 4.550 -0.000 0.000 0.343 66 Y C 0.194 176.123 175.900 0.049 0.000 1.036 66 Y CA -1.199 56.922 58.100 0.035 0.000 1.065 66 Y CB 1.707 40.205 38.460 0.063 0.000 1.288 66 Y HN 0.462 nan 8.280 nan 0.000 0.481 67 E N 2.615 122.957 120.200 0.236 0.000 2.204 67 E HA 0.358 4.708 4.350 -0.000 0.000 0.276 67 E C -1.977 174.732 176.600 0.183 0.000 0.974 67 E CA -2.533 53.962 56.400 0.159 0.000 0.815 67 E CB 1.313 31.076 29.700 0.105 0.000 1.119 67 E HN 0.160 nan 8.360 nan 0.000 0.393 68 P HA -0.185 nan 4.420 nan 0.000 0.217 68 P C -0.005 177.363 177.300 0.113 0.000 1.148 68 P CA 1.256 64.452 63.100 0.161 0.000 0.828 68 P CB 0.337 32.133 31.700 0.160 0.000 0.783 69 E N 0.085 120.345 120.200 0.100 0.000 2.268 69 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 69 E C 2.070 178.728 176.600 0.097 0.000 0.995 69 E CA 1.200 57.648 56.400 0.080 0.000 0.836 69 E CB -0.906 28.834 29.700 0.068 0.000 0.763 69 E HN 0.251 nan 8.360 nan 0.000 0.491 70 A N 0.814 123.714 122.820 0.133 0.000 2.178 70 A HA 0.226 4.546 4.320 -0.000 0.000 0.211 70 A C 0.994 178.649 177.584 0.120 0.000 1.157 70 A CA 0.182 52.313 52.037 0.156 0.000 0.780 70 A CB -0.443 18.709 19.000 0.253 0.000 0.828 70 A HN 0.347 nan 8.150 nan 0.000 0.476 71 I N -7.259 113.369 120.570 0.097 0.000 3.042 71 I HA 0.640 4.810 4.170 -0.000 0.000 0.310 71 I C -0.589 175.622 176.117 0.158 0.000 1.117 71 I CA -1.455 59.895 61.300 0.083 0.000 1.003 71 I CB 1.249 39.227 38.000 -0.036 0.000 1.228 71 I HN 0.158 nan 8.210 nan 0.000 0.443 72 W N 5.111 126.445 121.300 0.056 0.000 2.253 72 W HA 0.628 5.288 4.660 -0.000 0.000 0.322 72 W C -1.268 175.269 176.519 0.029 0.000 1.342 72 W CA -0.037 57.321 57.345 0.021 0.000 1.218 72 W CB 0.575 30.031 29.460 -0.007 0.000 1.205 72 W HN 0.348 nan 8.180 nan 0.000 0.551 73 I N 9.241 129.158 120.570 -1.088 0.000 2.499 73 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 73 I C -1.746 173.229 176.117 -1.903 0.000 1.048 73 I CA -2.457 58.113 61.300 -1.218 0.000 1.062 73 I CB 2.002 39.671 38.000 -0.552 0.000 1.238 73 I HN 0.239 nan 8.210 nan 0.000 0.426 74 P HA 0.028 nan 4.420 nan 0.000 0.266 74 P C -0.929 175.934 177.300 -0.729 0.000 1.195 74 P CA 0.066 62.394 63.100 -1.287 0.000 0.768 74 P CB 0.461 31.649 31.700 -0.853 0.000 0.838 75 E N 2.554 122.494 120.200 -0.435 0.000 2.046 75 E HA 0.287 4.637 4.350 -0.000 0.000 0.279 75 E C -0.129 176.376 176.600 -0.158 0.000 0.989 75 E CA -0.626 55.615 56.400 -0.266 0.000 0.798 75 E CB 0.534 30.130 29.700 -0.173 0.000 1.086 75 E HN 0.305 nan 8.360 nan 0.000 0.399 76 I N 3.394 123.887 120.570 -0.128 0.000 2.385 76 I HA 0.275 4.445 4.170 -0.000 0.000 0.294 76 I C 0.288 176.430 176.117 0.042 0.000 0.988 76 I CA -0.671 60.613 61.300 -0.026 0.000 1.265 76 I CB 0.832 38.846 38.000 0.023 0.000 1.388 76 I HN 0.315 nan 8.210 nan 0.000 0.480 77 R N 5.462 126.009 120.500 0.079 0.000 2.439 77 R HA 0.427 4.767 4.340 -0.000 0.000 0.310 77 R C -1.025 175.414 176.300 0.232 0.000 0.955 77 R CA -0.852 55.320 56.100 0.119 0.000 0.853 77 R CB 1.299 31.624 30.300 0.042 0.000 1.171 77 R HN 0.192 nan 8.270 nan 0.000 0.449 78 F N 1.677 121.585 119.950 -0.071 0.000 2.495 78 F HA 0.059 4.586 4.527 -0.000 0.000 0.365 78 F C 1.810 177.609 175.800 -0.003 0.000 1.090 78 F CA -0.517 57.458 58.000 -0.042 0.000 1.235 78 F CB 0.431 39.373 39.000 -0.096 0.000 1.119 78 F HN 0.191 nan 8.300 nan 0.000 0.562 79 V N 1.982 122.000 119.914 0.173 0.000 2.273 79 V HA -0.180 3.940 4.120 -0.000 0.000 0.242 79 V C 1.265 177.431 176.094 0.120 0.000 1.035 79 V CA 1.456 63.827 62.300 0.119 0.000 1.013 79 V CB -0.422 31.465 31.823 0.106 0.000 0.652 79 V HN 0.783 nan 8.190 nan 0.000 0.452 80 N N 1.905 120.713 118.700 0.179 0.000 3.271 80 N HA 0.218 4.958 4.740 -0.000 0.000 0.303 80 N C -0.654 174.909 175.510 0.087 0.000 1.415 80 N CA 0.021 53.154 53.050 0.139 0.000 1.159 80 N CB 0.719 39.337 38.487 0.218 0.000 1.432 80 N HN 0.405 nan 8.380 nan 0.000 0.521 81 V N -3.168 116.785 119.914 0.065 0.000 2.914 81 V HA 0.436 4.556 4.120 -0.000 0.000 0.314 81 V C 1.289 177.372 176.094 -0.018 0.000 1.084 81 V CA -0.945 61.362 62.300 0.011 0.000 0.963 81 V CB 2.172 34.008 31.823 0.022 0.000 1.025 81 V HN 0.291 nan 8.190 nan 0.000 0.432 82 E N 2.296 122.468 120.200 -0.047 0.000 2.023 82 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 82 E C 0.356 176.933 176.600 -0.038 0.000 1.003 82 E CA 1.617 57.990 56.400 -0.043 0.000 0.809 82 E CB 0.185 29.852 29.700 -0.055 0.000 0.755 82 E HN 0.854 nan 8.360 nan 0.000 0.449 83 N N -0.994 117.678 118.700 -0.047 0.000 2.312 83 N HA 0.321 5.061 4.740 -0.000 0.000 0.296 83 N C -1.200 174.272 175.510 -0.063 0.000 1.193 83 N CA -0.088 52.933 53.050 -0.047 0.000 0.773 83 N CB 1.637 40.097 38.487 -0.045 0.000 1.435 83 N HN 0.181 nan 8.380 nan 0.000 0.484 84 A N 1.235 124.018 122.820 -0.063 0.000 2.616 84 A HA -0.074 4.246 4.320 -0.000 0.000 0.234 84 A C 0.915 178.420 177.584 -0.131 0.000 1.024 84 A CA 0.231 52.213 52.037 -0.091 0.000 0.758 84 A CB -0.242 18.715 19.000 -0.072 0.000 0.939 84 A HN 0.717 nan 8.150 nan 0.000 0.510 85 R N 1.662 122.019 120.500 -0.238 0.000 2.811 85 R HA 0.114 4.453 4.340 -0.000 0.000 0.265 85 R C -0.748 175.474 176.300 -0.130 0.000 1.026 85 R CA 0.324 56.268 56.100 -0.260 0.000 1.142 85 R CB 0.225 30.170 30.300 -0.591 0.000 1.027 85 R HN 0.624 nan 8.270 nan 0.000 0.465 86 D N 0.949 121.315 120.400 -0.056 0.000 2.359 86 D HA 0.395 5.035 4.640 -0.000 0.000 0.230 86 D C -1.301 175.011 176.300 0.021 0.000 1.118 86 D CA -0.286 53.702 54.000 -0.019 0.000 0.844 86 D CB 1.261 42.055 40.800 -0.011 0.000 1.059 86 D HN 0.706 nan 8.370 nan 0.000 0.493 87 A N 3.842 126.675 122.820 0.023 0.000 2.350 87 A HA 0.586 4.906 4.320 -0.000 0.000 0.324 87 A C -1.005 176.613 177.584 0.056 0.000 1.118 87 A CA -0.858 51.220 52.037 0.068 0.000 0.783 87 A CB 1.226 20.274 19.000 0.081 0.000 1.236 87 A HN 0.567 nan 8.150 nan 0.000 0.457 88 D N 1.774 122.207 120.400 0.056 0.000 2.492 88 D HA 0.345 4.985 4.640 -0.000 0.000 0.248 88 D C -0.344 175.980 176.300 0.039 0.000 1.101 88 D CA -0.181 53.844 54.000 0.041 0.000 0.840 88 D CB 2.016 42.828 40.800 0.021 0.000 1.209 88 D HN 0.232 nan 8.370 nan 0.000 0.524 89 V N 2.651 122.582 119.914 0.028 0.000 2.557 89 V HA -0.056 4.064 4.120 -0.000 0.000 0.301 89 V C 1.484 177.552 176.094 -0.043 0.000 1.026 89 V CA 0.169 62.440 62.300 -0.048 0.000 1.137 89 V CB 1.037 32.858 31.823 -0.004 0.000 0.917 89 V HN 0.420 nan 8.190 nan 0.000 0.484 90 V N 3.254 123.123 119.914 -0.076 0.000 2.521 90 V HA 0.164 4.284 4.120 -0.000 0.000 0.239 90 V C 0.478 176.539 176.094 -0.055 0.000 1.053 90 V CA 1.124 63.411 62.300 -0.021 0.000 1.073 90 V CB 0.235 32.088 31.823 0.051 0.000 0.746 90 V HN 1.020 nan 8.190 nan 0.000 0.476 91 D N -1.309 119.023 120.400 -0.112 0.000 2.990 91 D HA 0.511 5.151 4.640 -0.000 0.000 0.227 91 D C -1.329 174.921 176.300 -0.083 0.000 1.249 91 D CA -0.269 53.685 54.000 -0.077 0.000 0.891 91 D CB 1.576 42.334 40.800 -0.070 0.000 1.647 91 D HN 0.136 nan 8.370 nan 0.000 0.530 92 I N 2.948 123.524 120.570 0.010 0.000 2.410 92 I HA 0.427 4.597 4.170 -0.000 0.000 0.286 92 I C -0.621 175.558 176.117 0.104 0.000 1.009 92 I CA -0.597 60.759 61.300 0.093 0.000 1.111 92 I CB 1.754 39.876 38.000 0.203 0.000 1.262 92 I HN 0.377 nan 8.210 nan 0.000 0.443 93 S N 5.461 121.206 115.700 0.074 0.000 2.547 93 S HA 0.774 5.243 4.470 -0.000 0.000 0.281 93 S C -0.912 173.741 174.600 0.088 0.000 1.118 93 S CA -0.704 57.549 58.200 0.089 0.000 0.947 93 S CB 2.059 65.286 63.200 0.044 0.000 1.053 93 S HN 0.224 nan 8.310 nan 0.000 0.482 94 V N 2.758 122.780 119.914 0.181 0.000 2.483 94 V HA 0.569 4.689 4.120 -0.000 0.000 0.295 94 V C 0.391 176.650 176.094 0.275 0.000 1.035 94 V CA -0.573 61.843 62.300 0.193 0.000 0.896 94 V CB 1.709 33.710 31.823 0.297 0.000 0.986 94 V HN 1.019 nan 8.190 nan 0.000 0.447 95 S N 5.152 120.931 115.700 0.131 0.000 2.652 95 S HA 0.322 4.792 4.470 -0.000 0.000 0.270 95 S C -1.631 172.858 174.600 -0.185 0.000 1.243 95 S CA -0.920 57.299 58.200 0.031 0.000 0.999 95 S CB 1.487 64.660 63.200 -0.044 0.000 0.973 95 S HN 0.607 nan 8.310 nan 0.000 0.544 96 P HA -0.175 nan 4.420 nan 0.000 0.217 96 P C 0.802 177.800 177.300 -0.502 0.000 1.151 96 P CA 1.220 63.670 63.100 -1.084 0.000 0.849 96 P CB -0.042 31.228 31.700 -0.717 0.000 0.787 97 D N -2.108 118.135 120.400 -0.262 0.000 2.349 97 D HA 0.051 4.691 4.640 -0.000 0.000 0.224 97 D C 1.353 177.605 176.300 -0.080 0.000 1.029 97 D CA 0.777 54.693 54.000 -0.140 0.000 0.879 97 D CB -0.921 39.821 40.800 -0.096 0.000 0.906 97 D HN 0.256 nan 8.370 nan 0.000 0.528 98 G N -0.508 108.252 108.800 -0.066 0.000 2.176 98 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 98 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 98 G C 0.284 175.148 174.900 -0.061 0.000 0.986 98 G CA 0.147 45.240 45.100 -0.011 0.000 0.643 98 G HN 0.420 nan 8.290 nan 0.000 0.522 99 T N 1.488 115.992 114.554 -0.083 0.000 2.817 99 T HA 0.441 4.791 4.350 -0.000 0.000 0.295 99 T C 0.599 175.169 174.700 -0.216 0.000 0.958 99 T CA 0.132 62.148 62.100 -0.141 0.000 1.157 99 T CB 1.976 70.790 68.868 -0.090 0.000 0.898 99 T HN 0.507 nan 8.240 nan 0.000 0.536 100 V N 5.132 124.758 119.914 -0.480 0.000 2.407 100 V HA 0.287 4.407 4.120 -0.000 0.000 0.278 100 V C 0.251 176.028 176.094 -0.528 0.000 1.037 100 V CA -0.707 61.226 62.300 -0.613 0.000 0.900 100 V CB 1.263 32.377 31.823 -1.181 0.000 0.983 100 V HN 0.797 nan 8.190 nan 0.000 0.459 101 Q N 3.559 123.218 119.800 -0.236 0.000 2.348 101 Q HA 0.432 4.772 4.340 -0.000 0.000 0.265 101 Q C -1.462 174.554 176.000 0.027 0.000 0.998 101 Q CA -0.527 55.226 55.803 -0.083 0.000 0.831 101 Q CB 2.324 31.042 28.738 -0.032 0.000 1.251 101 Q HN 0.782 nan 8.270 nan 0.000 0.456 102 Y N 3.264 123.560 120.300 -0.005 0.000 2.341 102 Y HA 0.591 5.141 4.550 -0.000 0.000 0.337 102 Y C -1.732 174.249 175.900 0.134 0.000 1.014 102 Y CA -1.096 57.072 58.100 0.115 0.000 1.111 102 Y CB 0.960 39.591 38.460 0.285 0.000 1.194 102 Y HN 0.577 nan 8.280 nan 0.000 0.462 103 L N 6.785 127.761 121.223 -0.411 0.000 2.410 103 L HA 0.510 4.850 4.340 -0.000 0.000 0.270 103 L C -1.403 175.239 176.870 -0.381 0.000 0.983 103 L CA -0.292 54.405 54.840 -0.238 0.000 0.822 103 L CB 1.829 43.823 42.059 -0.108 0.000 1.285 103 L HN 0.816 nan 8.230 nan 0.000 0.409 104 E N 4.110 124.271 120.200 -0.065 0.000 2.369 104 E HA 0.550 4.900 4.350 -0.000 0.000 0.270 104 E C -1.306 175.453 176.600 0.265 0.000 0.909 104 E CA -1.160 55.272 56.400 0.053 0.000 0.775 104 E CB 1.918 31.698 29.700 0.134 0.000 1.270 104 E HN 0.435 nan 8.360 nan 0.000 0.445 105 R N 2.346 122.933 120.500 0.146 0.000 2.338 105 R HA 0.375 4.715 4.340 -0.000 0.000 0.317 105 R C -1.418 174.887 176.300 0.009 0.000 0.968 105 R CA -0.454 55.611 56.100 -0.058 0.000 0.849 105 R CB 0.588 30.769 30.300 -0.198 0.000 1.128 105 R HN 0.637 nan 8.270 nan 0.000 0.448 106 F N 0.020 119.920 119.950 -0.084 0.000 2.611 106 F HA 0.673 5.200 4.527 -0.000 0.000 0.324 106 F C -0.829 174.915 175.800 -0.093 0.000 1.061 106 F CA -1.008 56.937 58.000 -0.092 0.000 0.954 106 F CB 1.780 40.700 39.000 -0.134 0.000 1.301 106 F HN 0.271 nan 8.300 nan 0.000 0.482 107 S N 0.897 116.643 115.700 0.077 0.000 2.526 107 S HA 0.917 5.386 4.470 -0.000 0.000 0.293 107 S C -1.149 173.509 174.600 0.097 0.000 1.092 107 S CA -0.087 58.133 58.200 0.035 0.000 0.980 107 S CB 1.286 64.494 63.200 0.013 0.000 1.048 107 S HN 1.424 nan 8.310 nan 0.000 0.483 108 A N 3.066 125.920 122.820 0.056 0.000 2.605 108 A HA 0.717 5.037 4.320 -0.000 0.000 0.294 108 A C -1.151 176.379 177.584 -0.089 0.000 1.062 108 A CA -0.812 51.216 52.037 -0.015 0.000 0.682 108 A CB 1.296 20.287 19.000 -0.014 0.000 1.278 108 A HN 0.791 nan 8.150 nan 0.000 0.410 109 R N 1.412 121.837 120.500 -0.124 0.000 2.207 109 R HA 0.584 4.924 4.340 -0.000 0.000 0.334 109 R C -1.318 174.844 176.300 -0.231 0.000 1.013 109 R CA -0.242 55.738 56.100 -0.201 0.000 0.858 109 R CB 0.861 31.068 30.300 -0.155 0.000 1.094 109 R HN 0.515 nan 8.270 nan 0.000 0.457 110 V N 6.793 126.445 119.914 -0.436 0.000 2.509 110 V HA 0.240 4.360 4.120 -0.000 0.000 0.284 110 V C 0.159 175.992 176.094 -0.434 0.000 1.047 110 V CA -0.613 61.419 62.300 -0.447 0.000 0.952 110 V CB 1.550 32.969 31.823 -0.674 0.000 0.988 110 V HN 0.676 nan 8.190 nan 0.000 0.469 111 L N 4.431 125.550 121.223 -0.173 0.000 2.287 111 L HA 0.531 4.871 4.340 -0.000 0.000 0.280 111 L C 0.207 177.086 176.870 0.015 0.000 1.055 111 L CA 0.237 55.035 54.840 -0.071 0.000 0.863 111 L CB 0.988 43.039 42.059 -0.013 0.000 1.245 111 L HN 0.629 nan 8.230 nan 0.000 0.432 112 S N 3.560 119.298 115.700 0.064 0.000 2.479 112 S HA 0.362 4.831 4.470 -0.000 0.000 0.169 112 S C -2.615 172.110 174.600 0.209 0.000 1.181 112 S CA -0.828 57.480 58.200 0.179 0.000 1.169 112 S CB 0.856 64.208 63.200 0.252 0.000 1.384 112 S HN 0.206 nan 8.310 nan 0.000 0.412 113 P HA 0.177 nan 4.420 nan 0.000 0.268 113 P C -0.738 176.597 177.300 0.058 0.000 1.204 113 P CA -0.400 62.760 63.100 0.100 0.000 0.768 113 P CB 0.346 32.090 31.700 0.074 0.000 0.842 114 L N 3.475 124.702 121.223 0.007 0.000 2.416 114 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 114 L C 1.199 178.066 176.870 -0.004 0.000 1.161 114 L CA 0.568 55.357 54.840 -0.085 0.000 0.845 114 L CB -0.439 41.489 42.059 -0.219 0.000 1.119 114 L HN 0.386 nan 8.230 nan 0.000 0.464 123 S N 0.440 116.235 115.700 0.159 0.000 2.689 123 S HA 0.902 5.372 4.470 -0.000 0.000 0.306 123 S C -0.946 173.729 174.600 0.126 0.000 1.104 123 S CA -0.663 57.633 58.200 0.160 0.000 0.973 123 S CB 2.777 66.026 63.200 0.081 0.000 1.121 123 S HN 0.345 nan 8.310 nan 0.000 0.523 124 Q N 0.246 120.071 119.800 0.042 0.000 2.352 124 Q HA 0.382 4.722 4.340 -0.000 0.000 0.270 124 Q C -1.609 174.315 176.000 -0.126 0.000 1.006 124 Q CA -0.442 55.326 55.803 -0.057 0.000 0.880 124 Q CB 2.344 30.972 28.738 -0.184 0.000 1.392 124 Q HN 0.805 nan 8.270 nan 0.000 0.401 125 T N 2.810 117.295 114.554 -0.114 0.000 2.756 125 T HA 0.566 4.916 4.350 -0.000 0.000 0.290 125 T C 0.279 174.805 174.700 -0.289 0.000 0.985 125 T CA -0.406 61.567 62.100 -0.212 0.000 0.955 125 T CB 0.386 69.159 68.868 -0.158 0.000 0.930 125 T HN 0.257 nan 8.240 nan 0.000 0.451 126 L N 3.491 124.494 121.223 -0.367 0.000 2.352 126 L HA 0.593 4.933 4.340 -0.000 0.000 0.269 126 L C 0.336 176.955 176.870 -0.419 0.000 1.034 126 L CA -1.156 53.535 54.840 -0.249 0.000 0.806 126 L CB 0.964 42.903 42.059 -0.199 0.000 1.244 126 L HN 0.557 nan 8.230 nan 0.000 0.447 127 H N 2.182 121.224 119.070 -0.047 0.000 2.637 127 H HA 0.545 5.101 4.556 -0.000 0.000 0.363 127 H C -0.976 174.223 175.328 -0.216 0.000 1.131 127 H CA -0.546 55.355 56.048 -0.246 0.000 1.183 127 H CB 2.720 32.117 29.762 -0.608 0.000 1.637 127 H HN 0.372 nan 8.280 nan 0.000 0.531 128 I N 3.342 123.849 120.570 -0.105 0.000 2.410 128 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 128 I C -0.939 175.059 176.117 -0.199 0.000 1.009 128 I CA -0.712 60.537 61.300 -0.085 0.000 1.111 128 I CB 0.905 38.930 38.000 0.041 0.000 1.262 128 I HN 0.336 nan 8.210 nan 0.000 0.443 129 Y N 6.301 126.620 120.300 0.032 0.000 2.323 129 Y HA 0.573 5.123 4.550 -0.000 0.000 0.331 129 Y C -0.327 175.500 175.900 -0.121 0.000 1.092 129 Y CA -0.727 57.371 58.100 -0.003 0.000 1.150 129 Y CB 1.269 39.738 38.460 0.015 0.000 1.200 129 Y HN 0.353 nan 8.280 nan 0.000 0.472 130 L N 5.075 126.330 121.223 0.053 0.000 2.365 130 L HA 0.626 4.966 4.340 -0.000 0.000 0.273 130 L C -0.331 176.555 176.870 0.027 0.000 1.000 130 L CA -0.694 54.101 54.840 -0.075 0.000 0.819 130 L CB 1.654 43.622 42.059 -0.152 0.000 1.284 130 L HN 0.596 nan 8.230 nan 0.000 0.418 131 I N 0.091 120.675 120.570 0.024 0.000 3.239 131 I HA 0.857 5.026 4.170 -0.000 0.000 0.314 131 I C -1.350 174.778 176.117 0.018 0.000 1.126 131 I CA -1.169 60.149 61.300 0.030 0.000 0.973 131 I CB 2.399 40.419 38.000 0.034 0.000 1.252 131 I HN 0.301 nan 8.210 nan 0.000 0.463 132 V N 2.193 122.115 119.914 0.013 0.000 2.735 132 V HA 0.543 4.663 4.120 -0.000 0.000 0.310 132 V C -0.250 175.846 176.094 0.004 0.000 1.061 132 V CA -0.665 61.632 62.300 -0.005 0.000 0.913 132 V CB 2.217 34.034 31.823 -0.010 0.000 1.005 132 V HN 0.784 nan 8.190 nan 0.000 0.428 133 R N 3.729 124.225 120.500 -0.007 0.000 2.537 133 R HA 0.324 4.664 4.340 -0.000 0.000 0.280 133 R C 0.154 176.474 176.300 0.034 0.000 1.058 133 R CA -0.128 55.977 56.100 0.008 0.000 1.057 133 R CB 0.626 30.925 30.300 -0.002 0.000 0.973 133 R HN 0.761 nan 8.270 nan 0.000 0.438 134 S N 1.308 117.027 115.700 0.032 0.000 2.592 134 S HA 0.310 4.780 4.470 -0.000 0.000 0.271 134 S C 0.144 174.767 174.600 0.038 0.000 1.326 134 S CA -0.892 57.328 58.200 0.033 0.000 1.024 134 S CB 1.332 64.546 63.200 0.023 0.000 0.921 134 S HN 0.460 nan 8.310 nan 0.000 0.527 135 V N -0.364 119.564 119.914 0.023 0.000 3.001 135 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 135 V C 0.194 176.270 176.094 -0.031 0.000 1.099 135 V CA -0.939 61.361 62.300 -0.001 0.000 0.989 135 V CB 1.893 33.698 31.823 -0.029 0.000 1.040 135 V HN 0.791 nan 8.190 nan 0.000 0.434 136 D N 0.568 120.946 120.400 -0.037 0.000 2.249 136 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 136 D C 1.665 177.932 176.300 -0.055 0.000 0.962 136 D CA 1.610 55.588 54.000 -0.037 0.000 0.860 136 D CB -0.537 40.247 40.800 -0.026 0.000 0.955 136 D HN 0.825 nan 8.370 nan 0.000 0.505 137 T N -2.688 111.815 114.554 -0.084 0.000 3.055 137 T HA 0.091 4.441 4.350 -0.000 0.000 0.265 137 T C 0.908 175.543 174.700 -0.109 0.000 1.111 137 T CA 0.099 62.141 62.100 -0.097 0.000 1.118 137 T CB 0.151 68.948 68.868 -0.119 0.000 0.909 137 T HN -0.089 nan 8.240 nan 0.000 0.501 138 R N 1.367 121.794 120.500 -0.122 0.000 2.725 138 R HA 0.365 4.705 4.340 -0.000 0.000 0.277 138 R C -1.211 175.047 176.300 -0.070 0.000 0.987 138 R CA -0.626 55.408 56.100 -0.109 0.000 0.901 138 R CB 1.068 31.267 30.300 -0.168 0.000 1.207 138 R HN 0.297 nan 8.270 nan 0.000 0.463 139 N N 3.154 121.827 118.700 -0.044 0.000 2.405 139 N HA 0.129 4.869 4.740 -0.000 0.000 0.260 139 N C -0.570 174.932 175.510 -0.012 0.000 1.152 139 N CA -0.110 52.926 53.050 -0.022 0.000 0.948 139 N CB 0.475 38.953 38.487 -0.013 0.000 1.111 139 N HN 0.376 nan 8.380 nan 0.000 0.485 140 I N 3.728 124.299 120.570 0.001 0.000 2.325 140 I HA 0.157 4.326 4.170 -0.000 0.000 0.291 140 I C -0.248 175.887 176.117 0.030 0.000 1.019 140 I CA -0.694 60.621 61.300 0.025 0.000 1.302 140 I CB 1.473 39.506 38.000 0.055 0.000 1.401 140 I HN 0.158 nan 8.210 nan 0.000 0.485 141 V N 7.642 127.579 119.914 0.038 0.000 2.407 141 V HA 0.333 4.453 4.120 -0.000 0.000 0.291 141 V C 0.165 176.289 176.094 0.049 0.000 1.018 141 V CA -0.631 61.691 62.300 0.037 0.000 0.842 141 V CB 1.569 33.411 31.823 0.031 0.000 0.996 141 V HN 0.504 nan 8.190 nan 0.000 0.426 142 L N 4.586 125.835 121.223 0.043 0.000 2.410 142 L HA 0.634 4.974 4.340 -0.000 0.000 0.273 142 L C 0.620 177.518 176.870 0.046 0.000 1.152 142 L CA 0.378 55.249 54.840 0.053 0.000 0.855 142 L CB 0.878 42.966 42.059 0.048 0.000 1.129 142 L HN 0.787 nan 8.230 nan 0.000 0.463 143 A N 3.651 126.507 122.820 0.059 0.000 2.437 143 A HA 0.848 5.168 4.320 -0.000 0.000 0.292 143 A C -0.972 176.638 177.584 0.044 0.000 1.173 143 A CA -0.539 51.521 52.037 0.040 0.000 0.785 143 A CB 1.855 20.884 19.000 0.049 0.000 1.351 143 A HN 0.349 nan 8.150 nan 0.000 0.431 144 V N 1.534 121.452 119.914 0.006 0.000 2.417 144 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 144 V C -0.982 175.129 176.094 0.028 0.000 1.024 144 V CA -0.443 61.855 62.300 -0.004 0.000 0.861 144 V CB 1.530 33.281 31.823 -0.121 0.000 0.985 144 V HN 0.866 nan 8.190 nan 0.000 0.436 145 D N 4.120 124.566 120.400 0.077 0.000 2.428 145 D HA 0.309 4.949 4.640 -0.000 0.000 0.221 145 D C 0.943 177.289 176.300 0.076 0.000 1.123 145 D CA -0.208 53.837 54.000 0.074 0.000 0.869 145 D CB 1.231 42.089 40.800 0.097 0.000 1.032 145 D HN 0.430 nan 8.370 nan 0.000 0.506 146 L N 2.713 123.961 121.223 0.042 0.000 2.265 146 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 146 L C 1.938 178.854 176.870 0.076 0.000 1.117 146 L CA 0.851 55.715 54.840 0.040 0.000 0.782 146 L CB -0.137 41.926 42.059 0.007 0.000 0.914 146 L HN 0.471 nan 8.230 nan 0.000 0.441 147 E N 0.129 120.374 120.200 0.075 0.000 2.338 147 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 147 E C 1.277 177.948 176.600 0.117 0.000 1.007 147 E CA 0.639 57.089 56.400 0.084 0.000 0.849 147 E CB 0.152 29.888 29.700 0.060 0.000 0.774 147 E HN 0.374 nan 8.360 nan 0.000 0.506 148 K N 0.576 121.062 120.400 0.143 0.000 2.373 148 K HA 0.174 4.494 4.320 -0.000 0.000 0.202 148 K C -0.285 176.486 176.600 0.285 0.000 1.025 148 K CA 0.047 56.448 56.287 0.190 0.000 1.115 148 K CB 1.509 34.108 32.500 0.166 0.000 0.858 148 K HN -0.092 nan 8.250 nan 0.000 0.525 149 V N 0.865 120.932 119.914 0.255 0.000 2.370 149 V HA 0.649 4.768 4.120 -0.000 0.000 0.283 149 V C 0.481 176.764 176.094 0.314 0.000 1.023 149 V CA -0.570 61.898 62.300 0.281 0.000 0.857 149 V CB 1.354 33.250 31.823 0.122 0.000 0.985 149 V HN 0.422 nan 8.190 nan 0.000 0.443 150 G N 4.520 113.559 108.800 0.399 0.000 2.489 150 G HA2 0.685 4.645 3.960 -0.000 0.000 0.305 150 G HA3 0.685 4.645 3.960 -0.000 0.000 0.305 150 G C -1.640 173.117 174.900 -0.238 0.000 1.311 150 G CA -0.786 44.432 45.100 0.196 0.000 0.813 150 G HN 0.725 nan 8.290 nan 0.000 0.480 151 K N -0.580 119.528 120.400 -0.487 0.000 2.527 151 K HA 0.424 4.743 4.320 -0.000 0.000 0.260 151 K C -0.032 176.317 176.600 -0.418 0.000 0.937 151 K CA -1.002 54.944 56.287 -0.567 0.000 0.826 151 K CB 2.203 34.550 32.500 -0.255 0.000 1.359 151 K HN 0.329 nan 8.250 nan 0.000 0.434 152 N N 0.799 119.330 118.700 -0.281 0.000 2.166 152 N HA -0.141 4.598 4.740 -0.000 0.000 0.186 152 N C -0.474 175.057 175.510 0.035 0.000 1.019 152 N CA 2.137 55.209 53.050 0.037 0.000 0.856 152 N CB 0.010 38.547 38.487 0.084 0.000 0.993 152 N HN 0.882 nan 8.380 nan 0.000 0.426 153 D N -2.403 117.992 120.400 -0.009 0.000 2.838 153 D HA 0.140 4.780 4.640 -0.000 0.000 0.334 153 D C -0.662 175.644 176.300 0.011 0.000 1.315 153 D CA -0.460 53.549 54.000 0.015 0.000 0.917 153 D CB -0.182 40.632 40.800 0.023 0.000 1.435 153 D HN -0.301 nan 8.370 nan 0.000 0.517 154 D N -0.796 119.620 120.400 0.027 0.000 2.349 154 D HA 0.203 4.843 4.640 -0.000 0.000 0.214 154 D C -0.080 176.254 176.300 0.056 0.000 1.063 154 D CA 0.246 54.268 54.000 0.036 0.000 0.847 154 D CB 0.572 41.394 40.800 0.036 0.000 0.933 154 D HN 0.113 nan 8.370 nan 0.000 0.513 155 V N 2.332 122.280 119.914 0.057 0.000 2.370 155 V HA 0.099 4.219 4.120 -0.000 0.000 0.279 155 V C 0.865 177.038 176.094 0.131 0.000 1.029 155 V CA -0.736 61.616 62.300 0.086 0.000 0.870 155 V CB 1.429 33.282 31.823 0.049 0.000 0.984 155 V HN -0.066 nan 8.190 nan 0.000 0.451 156 F N 6.859 126.809 119.950 0.001 0.000 2.022 156 F HA 0.147 4.673 4.527 -0.000 0.000 0.293 156 F C 0.499 176.274 175.800 -0.040 0.000 1.142 156 F CA 1.824 59.787 58.000 -0.062 0.000 1.177 156 F CB 0.114 39.059 39.000 -0.090 0.000 0.982 156 F HN 0.417 nan 8.300 nan 0.000 0.473 157 L N -4.322 116.773 121.223 -0.213 0.000 2.947 157 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 157 L C -0.423 176.434 176.870 -0.021 0.000 1.071 157 L CA -0.929 53.754 54.840 -0.263 0.000 0.987 157 L CB 0.561 42.276 42.059 -0.573 0.000 1.577 157 L HN -0.275 nan 8.230 nan 0.000 0.373 158 T N 1.261 115.809 114.554 -0.010 0.000 2.792 158 T HA 0.418 4.767 4.350 -0.000 0.000 0.286 158 T C 1.071 175.842 174.700 0.119 0.000 0.970 158 T CA 1.413 63.538 62.100 0.041 0.000 1.187 158 T CB -0.197 68.684 68.868 0.021 0.000 0.915 158 T HN 1.545 nan 8.240 nan 0.000 0.529 159 G N 2.922 111.746 108.800 0.039 0.000 2.213 159 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 159 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 159 G C -0.307 174.383 174.900 -0.350 0.000 0.992 159 G CA -0.620 44.395 45.100 -0.141 0.000 0.632 159 G HN 0.657 nan 8.290 nan 0.000 0.511 160 W N 1.387 122.708 121.300 0.035 0.000 2.957 160 W HA 0.650 5.310 4.660 -0.000 0.000 0.336 160 W C -0.867 175.705 176.519 0.089 0.000 1.087 160 W CA -0.881 56.514 57.345 0.084 0.000 1.235 160 W CB 1.354 30.935 29.460 0.201 0.000 1.399 160 W HN -0.065 nan 8.180 nan 0.000 0.480 161 D N 2.419 122.975 120.400 0.261 0.000 2.225 161 D HA 0.389 5.029 4.640 -0.000 0.000 0.249 161 D C -0.111 176.286 176.300 0.162 0.000 1.052 161 D CA -0.317 53.785 54.000 0.170 0.000 0.909 161 D CB 1.646 42.499 40.800 0.087 0.000 1.186 161 D HN 0.191 nan 8.370 nan 0.000 0.431 162 I N 2.428 123.061 120.570 0.105 0.000 2.352 162 I HA 0.014 4.184 4.170 -0.000 0.000 0.290 162 I C 1.567 177.704 176.117 0.034 0.000 1.036 162 I CA -0.351 60.969 61.300 0.034 0.000 1.336 162 I CB 0.984 38.990 38.000 0.009 0.000 1.407 162 I HN 0.170 nan 8.210 nan 0.000 0.497 163 E N 3.830 124.043 120.200 0.022 0.000 2.086 163 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 163 E C 0.359 176.978 176.600 0.032 0.000 0.975 163 E CA 0.706 57.121 56.400 0.026 0.000 0.813 163 E CB 0.213 29.925 29.700 0.020 0.000 0.768 163 E HN 0.755 nan 8.360 nan 0.000 0.457 164 S N -0.825 114.897 115.700 0.037 0.000 2.567 164 S HA 0.544 5.014 4.470 -0.000 0.000 0.270 164 S C -1.387 173.305 174.600 0.155 0.000 1.152 164 S CA -0.998 57.246 58.200 0.073 0.000 0.835 164 S CB 1.438 64.662 63.200 0.041 0.000 1.115 164 S HN 0.047 nan 8.310 nan 0.000 0.459 165 F N 2.044 121.978 119.950 -0.026 0.000 2.612 165 F HA 0.707 5.234 4.527 -0.000 0.000 0.332 165 F C -0.360 175.448 175.800 0.014 0.000 1.167 165 F CA 0.107 58.100 58.000 -0.012 0.000 0.970 165 F CB 1.469 40.469 39.000 0.000 0.000 1.234 165 F HN 1.081 nan 8.300 nan 0.000 0.453 166 T N 1.966 116.343 114.554 -0.294 0.000 2.804 166 T HA 0.972 5.322 4.350 -0.000 0.000 0.290 166 T C -0.989 173.410 174.700 -0.501 0.000 1.099 166 T CA -0.867 61.016 62.100 -0.362 0.000 1.011 166 T CB 1.637 70.392 68.868 -0.188 0.000 1.291 166 T HN 0.877 nan 8.240 nan 0.000 0.523 167 A N 0.117 122.637 122.820 -0.501 0.000 2.475 167 A HA 0.842 5.161 4.320 -0.000 0.000 0.301 167 A C -1.254 176.103 177.584 -0.379 0.000 1.059 167 A CA -0.772 50.862 52.037 -0.672 0.000 0.710 167 A CB 1.916 20.119 19.000 -1.327 0.000 1.288 167 A HN 0.856 nan 8.150 nan 0.000 0.408 168 V N 1.424 121.161 119.914 -0.294 0.000 2.789 168 V HA 0.493 4.612 4.120 -0.000 0.000 0.311 168 V C -0.560 175.467 176.094 -0.113 0.000 1.073 168 V CA -0.523 61.687 62.300 -0.151 0.000 0.921 168 V CB 2.183 33.959 31.823 -0.077 0.000 1.009 168 V HN 0.767 nan 8.190 nan 0.000 0.426 169 V N 4.831 124.701 119.914 -0.073 0.000 2.439 169 V HA 0.550 4.670 4.120 -0.000 0.000 0.282 169 V C -0.067 176.019 176.094 -0.014 0.000 1.039 169 V CA -0.624 61.652 62.300 -0.040 0.000 0.913 169 V CB 1.381 33.183 31.823 -0.035 0.000 0.983 169 V HN 0.849 nan 8.190 nan 0.000 0.460 170 K N 5.025 125.426 120.400 0.002 0.000 2.435 170 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 170 K C -2.902 173.697 176.600 -0.002 0.000 0.954 170 K CA -1.930 54.359 56.287 0.003 0.000 0.820 170 K CB 2.515 35.023 32.500 0.013 0.000 1.292 170 K HN 0.351 nan 8.250 nan 0.000 0.436 171 P HA 0.041 nan 4.420 nan 0.000 0.271 171 P C -0.932 176.355 177.300 -0.020 0.000 1.220 171 P CA -0.274 62.816 63.100 -0.017 0.000 0.768 171 P CB 0.717 32.401 31.700 -0.027 0.000 0.848 172 A N 3.971 126.787 122.820 -0.006 0.000 2.491 172 A HA 0.056 4.376 4.320 -0.000 0.000 0.261 172 A C 1.497 179.064 177.584 -0.029 0.000 1.101 172 A CA -0.401 51.641 52.037 0.007 0.000 0.772 172 A CB -0.428 18.597 19.000 0.042 0.000 1.043 172 A HN 0.623 nan 8.150 nan 0.000 0.501 173 N N 2.339 120.999 118.700 -0.068 0.000 2.166 173 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 173 N C -0.107 175.182 175.510 -0.368 0.000 1.019 173 N CA 1.484 54.389 53.050 -0.242 0.000 0.856 173 N CB -0.536 37.742 38.487 -0.348 0.000 0.993 173 N HN 0.543 nan 8.380 nan 0.000 0.426 174 F N 1.176 121.103 119.950 -0.038 0.000 2.508 174 F HA 0.606 5.133 4.527 -0.000 0.000 0.329 174 F C 0.985 176.772 175.800 -0.023 0.000 1.198 174 F CA -0.997 56.985 58.000 -0.030 0.000 1.268 174 F CB -0.141 38.841 39.000 -0.030 0.000 1.584 174 F HN 0.117 nan 8.300 nan 0.000 0.570 175 A N 1.262 124.123 122.820 0.067 0.000 2.250 175 A HA 0.670 4.990 4.320 -0.000 0.000 0.283 175 A C 0.496 178.111 177.584 0.052 0.000 1.206 175 A CA -0.533 51.533 52.037 0.049 0.000 0.840 175 A CB 0.454 19.460 19.000 0.010 0.000 1.220 175 A HN 0.489 nan 8.150 nan 0.000 0.505 176 L N -1.966 119.277 121.223 0.032 0.000 2.475 176 L HA 0.354 4.694 4.340 -0.000 0.000 0.212 176 L C 2.469 179.345 176.870 0.010 0.000 1.204 176 L CA 0.293 55.147 54.840 0.023 0.000 0.843 176 L CB -0.358 41.709 42.059 0.014 0.000 1.360 176 L HN 1.031 nan 8.230 nan 0.000 0.527 177 E N 0.086 120.289 120.200 0.005 0.000 2.023 177 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 177 E C 1.217 177.811 176.600 -0.009 0.000 1.003 177 E CA 1.960 58.358 56.400 -0.002 0.000 0.809 177 E CB -1.306 28.392 29.700 -0.003 0.000 0.755 177 E HN 0.860 nan 8.360 nan 0.000 0.449 178 D N 0.105 120.499 120.400 -0.009 0.000 2.696 178 D HA 0.424 5.064 4.640 -0.000 0.000 0.269 178 D C 0.357 176.650 176.300 -0.011 0.000 1.319 178 D CA -0.431 53.562 54.000 -0.012 0.000 0.826 178 D CB -0.018 40.776 40.800 -0.011 0.000 1.086 178 D HN 0.285 nan 8.370 nan 0.000 0.481 179 R N 0.093 120.587 120.500 -0.009 0.000 2.514 179 R HA 0.534 4.874 4.340 -0.000 0.000 0.301 179 R C -0.654 175.642 176.300 -0.008 0.000 0.962 179 R CA -0.746 55.350 56.100 -0.007 0.000 0.882 179 R CB 2.660 32.958 30.300 -0.002 0.000 1.143 179 R HN 0.239 nan 8.270 nan 0.000 0.452 180 L N 3.136 124.355 121.223 -0.007 0.000 2.342 180 L HA 0.207 4.547 4.340 -0.000 0.000 0.285 180 L C -0.066 176.805 176.870 0.001 0.000 1.095 180 L CA 0.355 55.191 54.840 -0.006 0.000 0.843 180 L CB 0.552 42.607 42.059 -0.006 0.000 1.201 180 L HN 0.637 nan 8.230 nan 0.000 0.445 181 E N 2.134 122.336 120.200 0.003 0.000 2.263 181 E HA 0.465 4.815 4.350 -0.000 0.000 0.264 181 E C -0.890 175.717 176.600 0.013 0.000 0.923 181 E CA -0.583 55.824 56.400 0.012 0.000 0.802 181 E CB 1.977 31.689 29.700 0.020 0.000 1.228 181 E HN 0.608 nan 8.360 nan 0.000 0.417 182 S N 1.620 117.331 115.700 0.019 0.000 2.664 182 S HA 0.586 5.056 4.470 -0.000 0.000 0.304 182 S C -0.774 173.843 174.600 0.029 0.000 1.099 182 S CA -0.965 57.246 58.200 0.019 0.000 1.003 182 S CB 1.522 64.732 63.200 0.016 0.000 1.092 182 S HN 0.517 nan 8.310 nan 0.000 0.525 183 K N 1.206 121.625 120.400 0.032 0.000 2.316 183 K HA 0.622 4.942 4.320 -0.000 0.000 0.251 183 K C -1.428 175.210 176.600 0.063 0.000 0.934 183 K CA -0.929 55.390 56.287 0.053 0.000 0.802 183 K CB 1.268 33.799 32.500 0.053 0.000 1.171 183 K HN 0.700 nan 8.250 nan 0.000 0.426 184 L N 2.522 123.792 121.223 0.079 0.000 2.289 184 L HA 0.292 4.632 4.340 -0.000 0.000 0.285 184 L C -0.643 176.295 176.870 0.114 0.000 1.049 184 L CA -0.828 54.037 54.840 0.043 0.000 0.804 184 L CB 1.426 43.510 42.059 0.042 0.000 1.195 184 L HN 0.796 nan 8.230 nan 0.000 0.428 185 D N 2.401 122.824 120.400 0.039 0.000 2.460 185 D HA 0.197 4.837 4.640 -0.000 0.000 0.232 185 D C -1.014 175.210 176.300 -0.127 0.000 1.079 185 D CA -0.302 53.729 54.000 0.052 0.000 0.864 185 D CB 0.454 41.380 40.800 0.210 0.000 1.048 185 D HN 0.121 nan 8.370 nan 0.000 0.523 186 Y N 2.104 122.314 120.300 -0.150 0.000 2.393 186 Y HA 0.255 4.805 4.550 -0.000 0.000 0.338 186 Y C 0.688 176.511 175.900 -0.127 0.000 1.029 186 Y CA 0.024 58.020 58.100 -0.173 0.000 1.239 186 Y CB 1.000 39.401 38.460 -0.100 0.000 1.170 186 Y HN 0.198 nan 8.280 nan 0.000 0.515 187 Q N 3.794 123.552 119.800 -0.071 0.000 2.348 187 Q HA 0.357 4.697 4.340 -0.000 0.000 0.265 187 Q C -1.461 174.562 176.000 0.038 0.000 0.998 187 Q CA -1.065 54.658 55.803 -0.134 0.000 0.831 187 Q CB 2.109 30.749 28.738 -0.164 0.000 1.251 187 Q HN 0.463 nan 8.270 nan 0.000 0.456 188 L N 3.654 124.871 121.223 -0.010 0.000 2.262 188 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 188 L C -0.619 176.136 176.870 -0.193 0.000 1.035 188 L CA -0.015 54.819 54.840 -0.011 0.000 0.820 188 L CB 0.888 42.839 42.059 -0.180 0.000 1.204 188 L HN 0.482 nan 8.230 nan 0.000 0.424 189 R N 6.568 127.001 120.500 -0.110 0.000 2.265 189 R HA 0.676 5.016 4.340 -0.000 0.000 0.319 189 R C -0.927 175.300 176.300 -0.121 0.000 1.006 189 R CA -0.509 55.519 56.100 -0.120 0.000 0.880 189 R CB 0.732 30.998 30.300 -0.055 0.000 1.077 189 R HN 0.809 nan 8.270 nan 0.000 0.454 190 I N 0.235 120.728 120.570 -0.128 0.000 2.934 190 I HA 0.659 4.829 4.170 -0.000 0.000 0.306 190 I C -1.029 175.182 176.117 0.158 0.000 1.110 190 I CA -0.861 60.415 61.300 -0.040 0.000 1.019 190 I CB 2.589 40.447 38.000 -0.237 0.000 1.227 190 I HN 0.689 nan 8.210 nan 0.000 0.434 191 S N 2.345 118.219 115.700 0.289 0.000 2.541 191 S HA 0.561 5.031 4.470 -0.000 0.000 0.271 191 S C -0.682 174.012 174.600 0.157 0.000 1.133 191 S CA -1.061 57.307 58.200 0.281 0.000 0.876 191 S CB 1.807 65.073 63.200 0.110 0.000 1.105 191 S HN 0.844 nan 8.310 nan 0.000 0.470 192 R N 1.265 121.641 120.500 -0.206 0.000 2.585 192 R HA 0.130 4.470 4.340 -0.000 0.000 0.275 192 R C 0.639 176.748 176.300 -0.318 0.000 1.018 192 R CA 0.239 55.943 56.100 -0.661 0.000 1.072 192 R CB 0.298 30.200 30.300 -0.665 0.000 0.953 192 R HN 0.688 nan 8.270 nan 0.000 0.419 193 Q N 0.000 119.603 119.800 -0.329 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.701 55.803 -0.170 0.000 1.022 193 Q CB 0.000 28.657 28.738 -0.135 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481