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 3gbh_1_A DATA FIRST_RESID 2 DATA SEQUENCE QKLTRINDFN EVLNSRKSVK VFDENYKIPR EEXDEIITKA TKAPSSVNXQ DATA SEQUENCE PWRIAVVQSD EXKEKVKESF GFNSRQLTTS SAXLIIFGDL QNYEKAEQIY DATA SEQUENCE GDAVEQQLXT EDIKAQLLDW ILPYYKNLSR EGXKDIVNID SSLXAXQLXL DATA SEQUENCE TAKAHGYDTN PIGGFDKENI ADIIGYDSDR YVPVLAIAIG KKAQDAHDSV DATA SEQUENCE RLPIDDVREF L 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 2 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 2 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 3 K N 2.624 123.017 120.400 -0.013 0.000 2.106 3 K HA 0.487 4.807 4.320 -0.000 0.000 0.246 3 K C 0.064 176.651 176.600 -0.022 0.000 0.987 3 K CA -0.701 55.575 56.287 -0.018 0.000 0.904 3 K CB 0.863 33.347 32.500 -0.025 0.000 1.071 3 K HN 0.649 nan 8.250 nan 0.000 0.453 4 L N 1.714 122.922 121.223 -0.024 0.000 2.525 4 L HA -0.006 4.334 4.340 -0.000 0.000 0.278 4 L C 0.322 177.149 176.870 -0.071 0.000 1.218 4 L CA 0.531 55.348 54.840 -0.038 0.000 0.878 4 L CB -0.039 41.995 42.059 -0.040 0.000 1.127 4 L HN 0.499 nan 8.230 nan 0.000 0.492 5 T N 4.729 119.222 114.554 -0.101 0.000 2.727 5 T HA 0.345 4.695 4.350 -0.000 0.000 0.295 5 T C 0.031 174.630 174.700 -0.168 0.000 0.915 5 T CA -0.524 61.497 62.100 -0.133 0.000 1.066 5 T CB 0.140 68.907 68.868 -0.167 0.000 0.891 5 T HN 0.363 nan 8.240 nan 0.000 0.516 6 R N 2.718 123.134 120.500 -0.141 0.000 2.725 6 R HA 0.532 4.872 4.340 -0.000 0.000 0.277 6 R C -0.946 175.286 176.300 -0.113 0.000 0.987 6 R CA -0.783 55.221 56.100 -0.160 0.000 0.901 6 R CB 2.189 32.393 30.300 -0.160 0.000 1.207 6 R HN 0.564 nan 8.270 nan 0.000 0.463 7 I N 2.580 123.088 120.570 -0.104 0.000 2.382 7 I HA 0.264 4.434 4.170 -0.000 0.000 0.285 7 I C 0.715 176.800 176.117 -0.053 0.000 1.007 7 I CA -0.376 60.882 61.300 -0.069 0.000 1.142 7 I CB 1.386 39.347 38.000 -0.065 0.000 1.289 7 I HN 0.384 nan 8.210 nan 0.000 0.453 8 N N 3.089 121.768 118.700 -0.035 0.000 2.356 8 N HA -0.004 4.736 4.740 -0.000 0.000 0.178 8 N C 0.073 175.598 175.510 0.025 0.000 1.075 8 N CA 0.277 53.320 53.050 -0.011 0.000 0.889 8 N CB 0.313 38.791 38.487 -0.016 0.000 0.999 8 N HN 0.612 nan 8.380 nan 0.000 0.464 9 D N 0.145 120.556 120.400 0.019 0.000 2.343 9 D HA 0.010 4.650 4.640 -0.000 0.000 0.255 9 D C 0.984 177.326 176.300 0.070 0.000 1.187 9 D CA -0.348 53.683 54.000 0.051 0.000 0.875 9 D CB 0.613 41.429 40.800 0.027 0.000 1.136 9 D HN -0.072 nan 8.370 nan 0.000 0.469 10 F N 4.419 124.367 119.950 -0.004 0.000 2.095 10 F HA -0.226 4.301 4.527 0.000 0.000 0.298 10 F C 1.695 177.497 175.800 0.003 0.000 1.104 10 F CA 1.544 59.545 58.000 0.001 0.000 1.232 10 F CB -0.108 38.895 39.000 0.005 0.000 0.987 10 F HN 0.431 nan 8.300 nan 0.000 0.475 11 N N 0.489 119.213 118.700 0.040 0.000 2.244 11 N HA -0.199 4.541 4.740 -0.000 0.000 0.183 11 N C 1.910 177.342 175.510 -0.130 0.000 1.016 11 N CA 1.371 54.373 53.050 -0.080 0.000 0.866 11 N CB -0.514 38.010 38.487 0.062 0.000 0.980 11 N HN 0.569 nan 8.380 nan 0.000 0.430 12 E N 0.818 120.972 120.200 -0.077 0.000 2.077 12 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 12 E C 1.776 178.310 176.600 -0.109 0.000 0.989 12 E CA 0.764 57.120 56.400 -0.072 0.000 0.800 12 E CB 0.236 29.911 29.700 -0.042 0.000 0.746 12 E HN 0.002 nan 8.360 nan 0.000 0.452 13 V N 0.900 120.723 119.914 -0.152 0.000 2.237 13 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 13 V C 2.418 178.393 176.094 -0.198 0.000 1.046 13 V CA 1.493 63.696 62.300 -0.163 0.000 1.007 13 V CB -0.511 31.207 31.823 -0.174 0.000 0.638 13 V HN 0.270 nan 8.190 nan 0.000 0.445 14 L N 0.652 121.674 121.223 -0.335 0.000 2.013 14 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 14 L C 2.280 179.063 176.870 -0.146 0.000 1.073 14 L CA 1.957 56.633 54.840 -0.274 0.000 0.753 14 L CB -1.072 40.761 42.059 -0.377 0.000 0.890 14 L HN 0.361 nan 8.230 nan 0.000 0.432 15 N N -1.205 117.420 118.700 -0.126 0.000 2.289 15 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 15 N C 1.768 177.244 175.510 -0.056 0.000 1.016 15 N CA 1.363 54.370 53.050 -0.072 0.000 0.872 15 N CB -0.183 38.271 38.487 -0.056 0.000 0.973 15 N HN 0.279 nan 8.380 nan 0.000 0.433 16 S N -0.161 115.501 115.700 -0.063 0.000 2.524 16 S HA 0.076 4.546 4.470 -0.000 0.000 0.216 16 S C 0.863 175.442 174.600 -0.034 0.000 0.987 16 S CA -0.318 57.854 58.200 -0.046 0.000 0.909 16 S CB 0.550 63.721 63.200 -0.049 0.000 0.781 16 S HN 0.144 nan 8.310 nan 0.000 0.521 17 R N 3.262 123.738 120.500 -0.040 0.000 2.413 17 R HA 0.197 4.537 4.340 -0.000 0.000 0.333 17 R C -0.651 175.645 176.300 -0.007 0.000 1.074 17 R CA 0.668 56.757 56.100 -0.019 0.000 0.982 17 R CB -0.552 29.729 30.300 -0.032 0.000 0.981 17 R HN 0.308 nan 8.270 nan 0.000 0.452 18 K N 1.360 121.763 120.400 0.005 0.000 2.482 18 K HA 0.282 4.602 4.320 -0.000 0.000 0.257 18 K C -0.663 175.951 176.600 0.024 0.000 0.969 18 K CA -0.789 55.503 56.287 0.009 0.000 0.842 18 K CB 1.949 34.447 32.500 -0.003 0.000 1.359 18 K HN 0.256 nan 8.250 nan 0.000 0.441 19 S N 1.591 117.309 115.700 0.030 0.000 2.423 19 S HA 0.118 4.588 4.470 -0.000 0.000 0.302 19 S C -0.144 174.459 174.600 0.005 0.000 1.143 19 S CA -0.537 57.689 58.200 0.043 0.000 1.080 19 S CB -0.004 63.227 63.200 0.051 0.000 1.081 19 S HN 0.228 nan 8.310 nan 0.000 0.522 20 V N 5.177 125.072 119.914 -0.032 0.000 2.465 20 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 20 V C 0.885 176.782 176.094 -0.328 0.000 1.045 20 V CA -0.158 62.009 62.300 -0.221 0.000 0.938 20 V CB 1.505 33.116 31.823 -0.352 0.000 0.986 20 V HN 0.814 nan 8.190 nan 0.000 0.467 21 K N 2.686 122.895 120.400 -0.317 0.000 2.380 21 K HA 0.303 4.623 4.320 -0.000 0.000 0.198 21 K C -0.503 175.943 176.600 -0.256 0.000 1.070 21 K CA 0.200 56.377 56.287 -0.184 0.000 1.040 21 K CB 1.311 33.798 32.500 -0.021 0.000 0.903 21 K HN 0.472 nan 8.250 nan 0.000 0.549 22 V N 2.423 122.078 119.914 -0.433 0.000 2.407 22 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 22 V C -0.827 175.012 176.094 -0.426 0.000 1.018 22 V CA -0.794 61.343 62.300 -0.271 0.000 0.842 22 V CB 0.658 32.402 31.823 -0.133 0.000 0.996 22 V HN -0.019 nan 8.190 nan 0.000 0.426 23 F N 1.283 121.236 119.950 0.006 0.000 2.497 23 F HA 0.484 5.011 4.527 -0.000 0.000 0.331 23 F C 0.628 176.439 175.800 0.017 0.000 1.060 23 F CA -0.905 57.100 58.000 0.009 0.000 0.989 23 F CB 0.861 39.864 39.000 0.006 0.000 1.245 23 F HN 0.402 nan 8.300 nan 0.000 0.486 24 D N 1.257 121.797 120.400 0.233 0.000 2.346 24 D HA 0.026 4.666 4.640 -0.000 0.000 0.260 24 D C 0.685 177.086 176.300 0.168 0.000 1.252 24 D CA 0.406 54.503 54.000 0.162 0.000 0.895 24 D CB 0.609 41.501 40.800 0.153 0.000 1.097 24 D HN 0.591 nan 8.370 nan 0.000 0.489 25 E N 2.399 122.669 120.200 0.116 0.000 2.268 25 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 25 E C 0.945 177.582 176.600 0.061 0.000 0.995 25 E CA 0.481 56.928 56.400 0.079 0.000 0.836 25 E CB 0.266 29.998 29.700 0.053 0.000 0.763 25 E HN 0.428 nan 8.360 nan 0.000 0.491 26 N N -0.216 118.534 118.700 0.082 0.000 2.424 26 N HA -0.078 4.662 4.740 -0.000 0.000 0.178 26 N C -0.260 175.291 175.510 0.069 0.000 1.060 26 N CA 0.358 53.445 53.050 0.061 0.000 0.901 26 N CB 0.122 38.648 38.487 0.065 0.000 0.979 26 N HN 0.150 nan 8.380 nan 0.000 0.451 27 Y N 2.296 122.606 120.300 0.015 0.000 2.365 27 Y HA 0.174 4.724 4.550 -0.000 0.000 0.340 27 Y C -0.309 175.574 175.900 -0.028 0.000 1.016 27 Y CA -0.403 57.706 58.100 0.015 0.000 1.196 27 Y CB 0.433 38.926 38.460 0.055 0.000 1.167 27 Y HN -0.319 nan 8.280 nan 0.000 0.509 28 K N 7.659 127.717 120.400 -0.569 0.000 2.270 28 K HA 0.379 4.699 4.320 -0.000 0.000 0.255 28 K C -0.817 175.448 176.600 -0.559 0.000 0.936 28 K CA -0.686 55.359 56.287 -0.403 0.000 0.809 28 K CB 2.083 34.428 32.500 -0.259 0.000 1.131 28 K HN 0.740 nan 8.250 nan 0.000 0.427 29 I N 4.616 125.004 120.570 -0.303 0.000 2.517 29 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 29 I C -1.733 174.289 176.117 -0.158 0.000 1.106 29 I CA -1.666 59.507 61.300 -0.212 0.000 1.402 29 I CB 0.241 38.044 38.000 -0.328 0.000 1.399 29 I HN 0.201 nan 8.210 nan 0.000 0.535 30 P HA 0.044 nan 4.420 nan 0.000 0.267 30 P C 0.567 177.840 177.300 -0.044 0.000 1.200 30 P CA -0.213 62.853 63.100 -0.056 0.000 0.772 30 P CB 0.604 32.305 31.700 0.001 0.000 0.855 31 R N 2.309 122.781 120.500 -0.047 0.000 2.091 31 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 31 R C 2.351 178.638 176.300 -0.021 0.000 1.136 31 R CA 2.226 58.301 56.100 -0.041 0.000 0.959 31 R CB -0.660 29.618 30.300 -0.036 0.000 0.856 31 R HN 0.645 nan 8.270 nan 0.000 0.437 32 E N 1.198 121.396 120.200 -0.003 0.000 2.118 32 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 32 E C 0.928 177.543 176.600 0.024 0.000 0.992 32 E CA 1.584 57.992 56.400 0.013 0.000 0.804 32 E CB -0.434 29.282 29.700 0.025 0.000 0.741 32 E HN 0.689 nan 8.360 nan 0.000 0.458 36 E N 1.240 121.428 120.200 -0.021 0.000 2.085 36 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 36 E C 1.991 178.553 176.600 -0.063 0.000 0.994 36 E CA 1.226 57.622 56.400 -0.007 0.000 0.801 36 E CB -0.041 29.693 29.700 0.056 0.000 0.743 36 E HN 0.271 nan 8.360 nan 0.000 0.453 37 I N 0.599 121.062 120.570 -0.178 0.000 2.179 37 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 37 I C 2.349 178.407 176.117 -0.099 0.000 1.088 37 I CA 1.030 62.213 61.300 -0.196 0.000 1.357 37 I CB -0.179 37.675 38.000 -0.243 0.000 1.051 37 I HN 0.212 nan 8.210 nan 0.000 0.409 38 I N 0.086 120.605 120.570 -0.085 0.000 2.315 38 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 38 I C 2.494 178.581 176.117 -0.049 0.000 1.117 38 I CA 1.369 62.626 61.300 -0.072 0.000 1.404 38 I CB -0.561 37.408 38.000 -0.051 0.000 1.071 38 I HN 0.234 nan 8.210 nan 0.000 0.419 39 T N 0.812 115.353 114.554 -0.021 0.000 2.684 39 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 39 T C 1.908 176.610 174.700 0.004 0.000 1.036 39 T CA 1.330 63.433 62.100 0.006 0.000 1.148 39 T CB -0.152 68.729 68.868 0.020 0.000 0.863 39 T HN 0.320 nan 8.240 nan 0.000 0.436 40 K N 1.056 121.457 120.400 0.001 0.000 2.057 40 K HA 0.073 4.393 4.320 -0.000 0.000 0.206 40 K C 2.730 179.316 176.600 -0.023 0.000 1.050 40 K CA 1.070 57.364 56.287 0.012 0.000 0.935 40 K CB -0.308 32.219 32.500 0.045 0.000 0.715 40 K HN 0.284 nan 8.250 nan 0.000 0.439 41 A N 1.588 124.366 122.820 -0.070 0.000 1.908 41 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 41 A C 2.221 179.661 177.584 -0.239 0.000 1.181 41 A CA 2.347 54.297 52.037 -0.145 0.000 0.627 41 A CB -1.138 17.753 19.000 -0.182 0.000 0.818 41 A HN 0.493 nan 8.150 nan 0.000 0.445 42 T N -2.409 112.021 114.554 -0.207 0.000 3.163 42 T HA 0.064 4.414 4.350 -0.000 0.000 0.260 42 T C 1.279 176.016 174.700 0.062 0.000 1.156 42 T CA 1.066 63.059 62.100 -0.178 0.000 1.072 42 T CB -0.288 68.602 68.868 0.038 0.000 0.937 42 T HN 0.526 nan 8.240 nan 0.000 0.528 43 K N 1.264 121.679 120.400 0.024 0.000 2.504 43 K HA 0.328 4.648 4.320 -0.000 0.000 0.195 43 K C 1.216 177.866 176.600 0.084 0.000 1.036 43 K CA 0.098 56.426 56.287 0.070 0.000 0.984 43 K CB -0.219 32.309 32.500 0.046 0.000 0.788 43 K HN 0.545 nan 8.250 nan 0.000 0.488 44 A N 3.315 126.152 122.820 0.029 0.000 2.507 44 A HA 0.093 4.413 4.320 -0.000 0.000 0.235 44 A C -2.018 175.724 177.584 0.262 0.000 1.070 44 A CA -0.904 51.173 52.037 0.067 0.000 0.768 44 A CB -0.270 18.663 19.000 -0.112 0.000 1.011 44 A HN 0.038 nan 8.150 nan 0.000 0.502 45 P HA 0.385 nan 4.420 nan 0.000 0.277 45 P C -0.654 176.850 177.300 0.339 0.000 1.240 45 P CA -0.172 63.072 63.100 0.241 0.000 0.798 45 P CB 1.298 33.094 31.700 0.159 0.000 0.979 46 S N -0.638 115.205 115.700 0.238 0.000 2.556 46 S HA 0.361 4.831 4.470 -0.000 0.000 0.271 46 S C -0.359 174.317 174.600 0.127 0.000 1.135 46 S CA -0.869 57.434 58.200 0.172 0.000 0.858 46 S CB 0.980 64.145 63.200 -0.058 0.000 1.114 46 S HN 0.432 nan 8.310 nan 0.000 0.468 47 S N 1.572 117.369 115.700 0.161 0.000 2.563 47 S HA 0.170 4.640 4.470 -0.000 0.000 0.294 47 S C 1.284 175.965 174.600 0.135 0.000 1.279 47 S CA 0.243 58.566 58.200 0.206 0.000 1.069 47 S CB -0.842 62.548 63.200 0.317 0.000 0.828 47 S HN 2.172 nan 8.310 nan 0.000 0.497 48 V N 1.751 121.726 119.914 0.102 0.000 4.075 48 V HA -0.325 3.795 4.120 -0.000 0.000 0.218 48 V C 0.245 176.362 176.094 0.038 0.000 0.527 48 V CA 1.326 63.641 62.300 0.024 0.000 0.911 48 V CB -2.990 28.723 31.823 -0.183 0.000 0.963 48 V HN 1.312 nan 8.190 nan 0.000 1.147 52 P HA -0.063 nan 4.420 nan 0.000 0.245 52 P C -0.384 176.857 177.300 -0.098 0.000 1.212 52 P CA 0.311 63.249 63.100 -0.269 0.000 0.774 52 P CB -0.113 31.531 31.700 -0.093 0.000 0.999 53 W N 1.519 122.885 121.300 0.111 0.000 2.218 53 W HA 0.548 5.208 4.660 0.000 0.000 0.326 53 W C 0.044 176.632 176.519 0.116 0.000 1.276 53 W CA -0.856 56.562 57.345 0.122 0.000 1.210 53 W CB 0.082 29.602 29.460 0.099 0.000 1.143 53 W HN -0.270 nan 8.180 nan 0.000 0.563 54 R N 3.918 124.660 120.500 0.402 0.000 2.538 54 R HA 0.490 4.830 4.340 -0.000 0.000 0.292 54 R C -1.296 175.193 176.300 0.314 0.000 1.008 54 R CA -1.117 55.141 56.100 0.262 0.000 0.896 54 R CB 1.737 32.086 30.300 0.082 0.000 1.187 54 R HN 0.734 nan 8.270 nan 0.000 0.440 55 I N 1.896 122.604 120.570 0.230 0.000 2.382 55 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 55 I C 0.288 176.532 176.117 0.211 0.000 1.002 55 I CA -0.886 60.544 61.300 0.217 0.000 1.135 55 I CB 2.004 40.070 38.000 0.110 0.000 1.288 55 I HN 0.538 nan 8.210 nan 0.000 0.448 56 A N 6.842 129.844 122.820 0.303 0.000 2.350 56 A HA 0.493 4.813 4.320 -0.000 0.000 0.293 56 A C -0.048 177.590 177.584 0.090 0.000 1.231 56 A CA -0.333 51.836 52.037 0.220 0.000 0.883 56 A CB 0.159 19.309 19.000 0.250 0.000 1.133 56 A HN 0.516 nan 8.150 nan 0.000 0.533 57 V N 4.962 124.897 119.914 0.035 0.000 2.299 57 V HA 0.087 4.207 4.120 -0.000 0.000 0.255 57 V C 0.173 176.235 176.094 -0.054 0.000 1.100 57 V CA -0.307 61.976 62.300 -0.028 0.000 0.938 57 V CB 0.584 32.382 31.823 -0.041 0.000 1.139 57 V HN 0.555 nan 8.190 nan 0.000 0.490 58 V N 6.891 126.756 119.914 -0.081 0.000 2.370 58 V HA 0.138 4.258 4.120 -0.000 0.000 0.257 58 V C 1.045 177.062 176.094 -0.128 0.000 1.064 58 V CA 0.183 62.423 62.300 -0.101 0.000 0.975 58 V CB 0.656 32.407 31.823 -0.120 0.000 1.067 58 V HN 1.045 nan 8.190 nan 0.000 0.485 59 Q N 3.406 123.142 119.800 -0.106 0.000 2.404 59 Q HA 0.169 4.509 4.340 -0.000 0.000 0.262 59 Q C 0.977 176.920 176.000 -0.095 0.000 0.846 59 Q CA 0.138 55.873 55.803 -0.113 0.000 0.978 59 Q CB 0.326 28.999 28.738 -0.108 0.000 1.156 59 Q HN 0.645 nan 8.270 nan 0.000 0.548 60 S N 0.933 116.586 115.700 -0.078 0.000 2.576 60 S HA 0.051 4.521 4.470 -0.000 0.000 0.276 60 S C 0.224 174.787 174.600 -0.063 0.000 1.339 60 S CA -0.153 58.009 58.200 -0.064 0.000 1.039 60 S CB 0.887 64.056 63.200 -0.052 0.000 0.902 60 S HN 0.115 nan 8.310 nan 0.000 0.516 61 D N 1.297 121.665 120.400 -0.053 0.000 2.123 61 D HA -0.058 4.582 4.640 -0.000 0.000 0.196 61 D C 0.927 177.202 176.300 -0.041 0.000 0.992 61 D CA 1.286 55.258 54.000 -0.047 0.000 0.833 61 D CB -0.338 40.440 40.800 -0.037 0.000 0.954 61 D HN 0.764 nan 8.370 nan 0.000 0.455 65 E N 2.564 122.743 120.200 -0.035 0.000 2.085 65 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 65 E C 1.534 178.133 176.600 -0.002 0.000 0.994 65 E CA 1.781 58.170 56.400 -0.017 0.000 0.801 65 E CB 0.187 29.877 29.700 -0.017 0.000 0.743 65 E HN 0.162 nan 8.360 nan 0.000 0.453 66 K N -0.477 119.922 120.400 -0.003 0.000 2.057 66 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 66 K C 1.986 178.610 176.600 0.041 0.000 1.050 66 K CA 1.479 57.772 56.287 0.011 0.000 0.935 66 K CB -0.043 32.457 32.500 0.000 0.000 0.715 66 K HN 0.268 nan 8.250 nan 0.000 0.439 67 V N -1.400 118.549 119.914 0.058 0.000 3.623 67 V HA 0.046 4.166 4.120 -0.000 0.000 0.271 67 V C 1.852 178.078 176.094 0.220 0.000 1.248 67 V CA 0.679 63.072 62.300 0.156 0.000 1.156 67 V CB -0.218 31.726 31.823 0.202 0.000 0.870 67 V HN 0.128 nan 8.190 nan 0.000 0.453 68 K N 1.154 121.618 120.400 0.108 0.000 2.032 68 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 68 K C 2.237 178.910 176.600 0.122 0.000 1.048 68 K CA 2.228 58.573 56.287 0.097 0.000 0.927 68 K CB -0.182 32.337 32.500 0.031 0.000 0.712 68 K HN 0.676 nan 8.250 nan 0.000 0.441 69 E N -0.179 120.067 120.200 0.077 0.000 2.153 69 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 69 E C 1.618 178.252 176.600 0.057 0.000 0.988 69 E CA 1.228 57.654 56.400 0.043 0.000 0.811 69 E CB 0.112 29.823 29.700 0.018 0.000 0.746 69 E HN 0.243 nan 8.360 nan 0.000 0.466 70 S N -0.178 115.581 115.700 0.098 0.000 2.423 70 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 70 S C 1.162 175.742 174.600 -0.033 0.000 1.014 70 S CA 0.644 58.868 58.200 0.040 0.000 0.965 70 S CB -0.144 63.093 63.200 0.063 0.000 0.785 70 S HN 0.275 nan 8.310 nan 0.000 0.495 71 F N 1.620 121.610 119.950 0.067 0.000 2.797 71 F HA 0.256 4.783 4.527 0.000 0.000 0.302 71 F C 1.966 177.804 175.800 0.062 0.000 1.130 71 F CA 0.077 58.126 58.000 0.081 0.000 1.387 71 F CB -0.686 38.329 39.000 0.025 0.000 1.107 71 F HN 0.296 nan 8.300 nan 0.000 0.577 72 G N 1.085 109.945 108.800 0.100 0.000 2.690 72 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.334 72 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.334 72 G C 0.940 175.821 174.900 -0.032 0.000 1.250 72 G CA 0.850 45.932 45.100 -0.029 0.000 0.994 72 G HN 0.228 nan 8.290 nan 0.000 0.549 73 F N 2.474 122.475 119.950 0.085 0.000 2.748 73 F HA 0.185 4.712 4.527 -0.000 0.000 0.299 73 F C 2.183 178.041 175.800 0.097 0.000 1.154 73 F CA 0.879 58.923 58.000 0.074 0.000 1.446 73 F CB 0.102 39.132 39.000 0.051 0.000 1.112 73 F HN 0.159 nan 8.300 nan 0.000 0.584 74 N N -0.013 118.858 118.700 0.286 0.000 2.410 74 N HA -0.033 4.707 4.740 -0.000 0.000 0.231 74 N C 1.658 177.284 175.510 0.193 0.000 1.172 74 N CA 0.594 53.796 53.050 0.253 0.000 0.849 74 N CB -0.069 38.609 38.487 0.318 0.000 1.116 74 N HN 0.245 nan 8.380 nan 0.000 0.485 75 S N 0.329 116.124 115.700 0.158 0.000 2.402 75 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 75 S C 1.896 176.541 174.600 0.076 0.000 1.021 75 S CA 0.331 58.588 58.200 0.096 0.000 0.974 75 S CB 0.086 63.330 63.200 0.072 0.000 0.800 75 S HN 0.233 nan 8.310 nan 0.000 0.484 76 R N 1.524 122.083 120.500 0.097 0.000 2.083 76 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 76 R C 2.515 178.880 176.300 0.109 0.000 1.137 76 R CA 1.935 58.088 56.100 0.088 0.000 0.951 76 R CB -0.831 29.519 30.300 0.083 0.000 0.851 76 R HN 0.560 nan 8.270 nan 0.000 0.434 77 Q N 0.554 120.431 119.800 0.129 0.000 2.046 77 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 77 Q C 2.087 178.106 176.000 0.031 0.000 0.975 77 Q CA 0.884 56.798 55.803 0.184 0.000 0.836 77 Q CB -0.412 28.441 28.738 0.192 0.000 0.896 77 Q HN 0.126 nan 8.270 nan 0.000 0.428 78 L N 0.266 121.443 121.223 -0.076 0.000 1.989 78 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 78 L C 1.946 178.738 176.870 -0.130 0.000 1.071 78 L CA 2.130 56.835 54.840 -0.225 0.000 0.749 78 L CB -1.009 40.878 42.059 -0.286 0.000 0.890 78 L HN 0.212 nan 8.230 nan 0.000 0.431 79 T N -1.205 113.320 114.554 -0.048 0.000 2.674 79 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 79 T C 1.711 176.410 174.700 -0.002 0.000 1.039 79 T CA 2.194 64.280 62.100 -0.022 0.000 1.150 79 T CB -0.636 68.237 68.868 0.009 0.000 0.864 79 T HN 0.693 nan 8.240 nan 0.000 0.427 80 T N 0.883 115.472 114.554 0.059 0.000 3.043 80 T HA 0.061 4.411 4.350 -0.000 0.000 0.263 80 T C 1.273 176.034 174.700 0.101 0.000 1.094 80 T CA 0.411 62.580 62.100 0.114 0.000 1.127 80 T CB -0.514 68.465 68.868 0.184 0.000 0.905 80 T HN 0.423 nan 8.240 nan 0.000 0.490 81 S N 1.372 117.059 115.700 -0.021 0.000 2.563 81 S HA 0.180 4.650 4.470 -0.000 0.000 0.284 81 S C 1.280 175.727 174.600 -0.256 0.000 1.331 81 S CA -0.239 57.748 58.200 -0.356 0.000 1.047 81 S CB 0.986 63.897 63.200 -0.482 0.000 0.859 81 S HN 0.266 nan 8.310 nan 0.000 0.514 82 S N 2.199 117.719 115.700 -0.300 0.000 2.382 82 S HA 0.216 4.686 4.470 -0.000 0.000 0.228 82 S C 0.952 175.414 174.600 -0.230 0.000 1.027 82 S CA 1.031 59.107 58.200 -0.207 0.000 0.991 82 S CB -0.551 62.533 63.200 -0.194 0.000 0.823 82 S HN 1.158 nan 8.310 nan 0.000 0.469 86 I N 4.041 124.601 120.570 -0.016 0.000 2.355 86 I HA 0.453 4.623 4.170 -0.000 0.000 0.288 86 I C -0.304 175.835 176.117 0.037 0.000 0.999 86 I CA -0.418 60.847 61.300 -0.057 0.000 1.163 86 I CB 1.792 39.782 38.000 -0.018 0.000 1.316 86 I HN 0.408 nan 8.210 nan 0.000 0.454 87 I N 6.499 127.044 120.570 -0.042 0.000 2.315 87 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 87 I C -0.549 175.570 176.117 0.002 0.000 1.006 87 I CA -0.224 61.129 61.300 0.087 0.000 1.265 87 I CB 0.597 38.651 38.000 0.090 0.000 1.387 87 I HN 0.324 nan 8.210 nan 0.000 0.475 88 F N 3.342 123.428 119.950 0.228 0.000 2.470 88 F HA 0.677 5.204 4.527 -0.000 0.000 0.329 88 F C 0.891 176.837 175.800 0.244 0.000 1.072 88 F CA -0.770 57.380 58.000 0.250 0.000 0.989 88 F CB 1.617 40.792 39.000 0.292 0.000 1.193 88 F HN 0.346 nan 8.300 nan 0.000 0.481 89 G N 0.453 109.497 108.800 0.408 0.000 2.368 89 G HA2 0.353 4.313 3.960 -0.000 0.000 0.320 89 G HA3 0.353 4.313 3.960 -0.000 0.000 0.320 89 G C -1.653 173.395 174.900 0.246 0.000 1.158 89 G CA -0.442 44.824 45.100 0.276 0.000 0.912 89 G HN 0.517 nan 8.290 nan 0.000 0.456 90 D N 2.623 123.124 120.400 0.169 0.000 2.365 90 D HA 0.109 4.749 4.640 -0.000 0.000 0.237 90 D C 1.519 177.749 176.300 -0.117 0.000 1.190 90 D CA -0.419 53.585 54.000 0.007 0.000 0.867 90 D CB 1.026 41.854 40.800 0.046 0.000 1.050 90 D HN 0.183 nan 8.370 nan 0.000 0.491 91 L N 2.598 123.713 121.223 -0.179 0.000 2.456 91 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 91 L C 1.223 177.967 176.870 -0.209 0.000 1.148 91 L CA 0.813 55.563 54.840 -0.150 0.000 0.825 91 L CB -0.114 41.872 42.059 -0.121 0.000 0.937 91 L HN 0.415 nan 8.230 nan 0.000 0.450 92 Q N -0.306 119.268 119.800 -0.377 0.000 2.241 92 Q HA 0.050 4.390 4.340 -0.000 0.000 0.296 92 Q C 1.029 176.554 176.000 -0.792 0.000 0.889 92 Q CA -0.226 55.136 55.803 -0.735 0.000 1.089 92 Q CB 0.194 28.596 28.738 -0.560 0.000 1.195 92 Q HN 0.445 nan 8.270 nan 0.000 0.451 93 N N 0.164 118.605 118.700 -0.433 0.000 2.258 93 N HA -0.302 4.438 4.740 -0.000 0.000 0.187 93 N C 1.357 176.752 175.510 -0.190 0.000 1.012 93 N CA 1.762 54.677 53.050 -0.224 0.000 0.870 93 N CB -0.635 37.814 38.487 -0.063 0.000 0.977 93 N HN 0.529 nan 8.380 nan 0.000 0.434 94 Y N -0.822 119.503 120.300 0.041 0.000 2.497 94 Y HA 0.193 4.743 4.550 0.000 0.000 0.292 94 Y C 1.468 177.346 175.900 -0.037 0.000 1.137 94 Y CA 0.384 58.485 58.100 0.003 0.000 1.285 94 Y CB -0.516 37.968 38.460 0.039 0.000 0.991 94 Y HN -0.031 nan 8.280 nan 0.000 0.556 95 E N 1.587 121.649 120.200 -0.229 0.000 2.333 95 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 95 E C 1.079 177.652 176.600 -0.046 0.000 1.007 95 E CA 0.926 57.273 56.400 -0.088 0.000 0.845 95 E CB -0.147 29.451 29.700 -0.170 0.000 0.766 95 E HN 0.663 nan 8.360 nan 0.000 0.507 96 K N 0.022 120.391 120.400 -0.052 0.000 2.387 96 K HA 0.255 4.575 4.320 -0.000 0.000 0.198 96 K C 1.685 178.294 176.600 0.015 0.000 1.022 96 K CA 0.271 56.546 56.287 -0.020 0.000 1.128 96 K CB 0.573 33.054 32.500 -0.032 0.000 0.853 96 K HN -0.030 nan 8.250 nan 0.000 0.523 97 A N 1.907 124.734 122.820 0.010 0.000 1.908 97 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 97 A C 1.914 179.510 177.584 0.021 0.000 1.181 97 A CA 1.393 53.423 52.037 -0.012 0.000 0.627 97 A CB -0.106 18.804 19.000 -0.151 0.000 0.818 97 A HN 0.175 nan 8.150 nan 0.000 0.445 98 E N -0.482 119.716 120.200 -0.002 0.000 2.077 98 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 98 E C 2.185 178.815 176.600 0.050 0.000 0.989 98 E CA 1.389 57.798 56.400 0.014 0.000 0.800 98 E CB -0.450 29.249 29.700 -0.002 0.000 0.746 98 E HN 0.856 nan 8.360 nan 0.000 0.452 99 Q N 0.607 120.430 119.800 0.039 0.000 2.030 99 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 99 Q C 2.358 178.390 176.000 0.053 0.000 0.986 99 Q CA 1.480 57.304 55.803 0.036 0.000 0.843 99 Q CB -0.154 28.596 28.738 0.019 0.000 0.904 99 Q HN 0.232 nan 8.270 nan 0.000 0.420 100 I N -0.289 120.329 120.570 0.080 0.000 2.142 100 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 100 I C 2.015 178.155 176.117 0.039 0.000 1.078 100 I CA 1.353 62.690 61.300 0.061 0.000 1.343 100 I CB -0.355 37.696 38.000 0.085 0.000 1.046 100 I HN 0.276 nan 8.210 nan 0.000 0.405 101 Y N 0.891 121.161 120.300 -0.050 0.000 2.314 101 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 101 Y C 2.566 178.446 175.900 -0.033 0.000 1.129 101 Y CA 1.056 59.126 58.100 -0.049 0.000 1.201 101 Y CB -1.268 37.148 38.460 -0.072 0.000 0.999 101 Y HN 0.113 nan 8.280 nan 0.000 0.541 102 G N 0.004 108.874 108.800 0.117 0.000 2.446 102 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 102 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 102 G C 1.305 176.220 174.900 0.026 0.000 1.168 102 G CA 1.442 46.576 45.100 0.056 0.000 0.771 102 G HN 0.274 nan 8.290 nan 0.000 0.551 103 D N 0.912 121.320 120.400 0.013 0.000 2.144 103 D HA -0.021 4.619 4.640 -0.000 0.000 0.199 103 D C 2.785 179.073 176.300 -0.020 0.000 0.984 103 D CA 1.170 55.167 54.000 -0.004 0.000 0.834 103 D CB -0.464 40.331 40.800 -0.008 0.000 0.955 103 D HN 0.319 nan 8.370 nan 0.000 0.465 104 A N 0.441 123.234 122.820 -0.046 0.000 1.933 104 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 104 A C 2.479 180.046 177.584 -0.028 0.000 1.175 104 A CA 1.212 53.210 52.037 -0.065 0.000 0.628 104 A CB -0.626 18.288 19.000 -0.145 0.000 0.814 104 A HN 0.160 nan 8.150 nan 0.000 0.444 105 V N -0.026 119.885 119.914 -0.005 0.000 2.358 105 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 105 V C 2.329 178.425 176.094 0.004 0.000 1.047 105 V CA 2.203 64.507 62.300 0.007 0.000 1.035 105 V CB -0.942 30.893 31.823 0.020 0.000 0.658 105 V HN 0.633 nan 8.190 nan 0.000 0.452 106 E N -0.012 120.190 120.200 0.003 0.000 2.110 106 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 106 E C 2.013 178.614 176.600 0.000 0.000 0.988 106 E CA 1.183 57.584 56.400 0.003 0.000 0.804 106 E CB -0.116 29.587 29.700 0.004 0.000 0.745 106 E HN 0.661 nan 8.360 nan 0.000 0.458 107 Q N -0.060 119.738 119.800 -0.004 0.000 2.280 107 Q HA 0.051 4.391 4.340 -0.000 0.000 0.202 107 Q C -0.424 175.573 176.000 -0.006 0.000 0.903 107 Q CA -0.062 55.738 55.803 -0.005 0.000 0.948 107 Q CB 0.596 29.328 28.738 -0.009 0.000 1.058 107 Q HN 0.182 nan 8.270 nan 0.000 0.493 108 Q N -0.406 119.392 119.800 -0.004 0.000 2.494 108 Q HA -0.210 4.130 4.340 -0.000 0.000 0.272 108 Q C -0.421 175.576 176.000 -0.005 0.000 1.145 108 Q CA 0.584 56.386 55.803 -0.002 0.000 0.943 108 Q CB -2.271 26.468 28.738 0.001 0.000 1.338 108 Q HN 0.443 nan 8.270 nan 0.000 0.492 112 E N 0.790 121.005 120.200 0.025 0.000 2.118 112 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 112 E C 1.151 177.767 176.600 0.027 0.000 0.992 112 E CA 2.470 58.886 56.400 0.026 0.000 0.804 112 E CB -0.557 29.155 29.700 0.019 0.000 0.741 112 E HN 0.725 nan 8.360 nan 0.000 0.458 113 D N -0.006 120.409 120.400 0.025 0.000 2.106 113 D HA -0.191 4.449 4.640 -0.000 0.000 0.191 113 D C 1.740 178.062 176.300 0.036 0.000 0.997 113 D CA 1.496 55.512 54.000 0.026 0.000 0.834 113 D CB -0.124 40.690 40.800 0.024 0.000 0.956 113 D HN 0.224 nan 8.370 nan 0.000 0.448 114 I N 0.676 121.272 120.570 0.044 0.000 2.315 114 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 114 I C 2.237 178.398 176.117 0.073 0.000 1.117 114 I CA 1.012 62.348 61.300 0.061 0.000 1.404 114 I CB -0.778 37.258 38.000 0.060 0.000 1.071 114 I HN 0.089 nan 8.210 nan 0.000 0.419 115 K N 1.488 121.934 120.400 0.076 0.000 2.044 115 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 115 K C 2.161 178.766 176.600 0.009 0.000 1.049 115 K CA 1.905 58.251 56.287 0.098 0.000 0.927 115 K CB -0.015 32.545 32.500 0.100 0.000 0.713 115 K HN 0.240 nan 8.250 nan 0.000 0.443 116 A N 0.886 123.708 122.820 0.003 0.000 1.930 116 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 116 A C 2.017 179.590 177.584 -0.018 0.000 1.175 116 A CA 1.438 53.462 52.037 -0.022 0.000 0.627 116 A CB -0.442 18.555 19.000 -0.004 0.000 0.815 116 A HN 0.502 nan 8.150 nan 0.000 0.443 117 Q N -0.387 119.428 119.800 0.025 0.000 2.046 117 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 117 Q C 2.097 178.146 176.000 0.083 0.000 0.975 117 Q CA 1.410 57.259 55.803 0.076 0.000 0.836 117 Q CB -0.330 28.471 28.738 0.105 0.000 0.896 117 Q HN 0.666 nan 8.270 nan 0.000 0.428 118 L N 0.310 121.537 121.223 0.007 0.000 1.970 118 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 118 L C 2.321 178.824 176.870 -0.612 0.000 1.071 118 L CA 1.162 55.873 54.840 -0.215 0.000 0.751 118 L CB -0.461 41.564 42.059 -0.056 0.000 0.889 118 L HN 0.264 nan 8.230 nan 0.000 0.432 119 L N -0.628 120.323 121.223 -0.452 0.000 2.201 119 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 119 L C 2.061 178.734 176.870 -0.329 0.000 1.105 119 L CA 0.695 55.233 54.840 -0.504 0.000 0.775 119 L CB -0.628 41.182 42.059 -0.414 0.000 0.913 119 L HN 0.293 nan 8.230 nan 0.000 0.440 120 D N -0.250 120.040 120.400 -0.184 0.000 2.182 120 D HA -0.203 4.437 4.640 -0.000 0.000 0.201 120 D C 1.927 178.245 176.300 0.029 0.000 0.986 120 D CA 1.232 55.201 54.000 -0.052 0.000 0.847 120 D CB -0.033 40.780 40.800 0.022 0.000 0.942 120 D HN 0.588 nan 8.370 nan 0.000 0.467 121 W N -0.167 121.100 121.300 -0.055 0.000 2.735 121 W HA 0.232 4.892 4.660 0.000 0.000 0.264 121 W C 1.615 178.121 176.519 -0.021 0.000 1.233 121 W CA -0.114 57.207 57.345 -0.040 0.000 1.408 121 W CB -0.766 28.662 29.460 -0.054 0.000 1.038 121 W HN -0.141 nan 8.180 nan 0.000 0.603 122 I N 1.597 121.738 120.570 -0.716 0.000 2.286 122 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 122 I C 2.745 178.707 176.117 -0.259 0.000 1.104 122 I CA 1.254 62.141 61.300 -0.689 0.000 1.397 122 I CB -0.496 36.864 38.000 -1.067 0.000 1.072 122 I HN -0.131 nan 8.210 nan 0.000 0.417 123 L N 0.637 121.698 121.223 -0.269 0.000 1.994 123 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 123 L C -0.232 176.576 176.870 -0.103 0.000 1.071 123 L CA 1.687 56.413 54.840 -0.190 0.000 0.745 123 L CB -2.000 39.943 42.059 -0.193 0.000 0.892 123 L HN 0.183 nan 8.230 nan 0.000 0.431 124 P HA -0.221 nan 4.420 nan 0.000 0.216 124 P C 1.291 178.653 177.300 0.104 0.000 1.150 124 P CA 1.297 64.407 63.100 0.016 0.000 0.837 124 P CB -0.099 31.634 31.700 0.055 0.000 0.786 125 Y N -0.545 119.795 120.300 0.067 0.000 2.070 125 Y HA -0.275 4.275 4.550 -0.000 0.000 0.280 125 Y C 2.270 178.271 175.900 0.168 0.000 1.148 125 Y CA 1.610 59.800 58.100 0.151 0.000 1.125 125 Y CB -1.328 37.299 38.460 0.279 0.000 0.975 125 Y HN -0.127 nan 8.280 nan 0.000 0.492 126 Y N 0.843 121.038 120.300 -0.176 0.000 2.181 126 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 126 Y C 2.389 178.074 175.900 -0.358 0.000 1.146 126 Y CA 1.756 59.678 58.100 -0.295 0.000 1.164 126 Y CB -0.548 37.826 38.460 -0.143 0.000 0.982 126 Y HN 0.169 nan 8.280 nan 0.000 0.515 127 K N -0.525 119.689 120.400 -0.310 0.000 2.288 127 K HA -0.159 4.161 4.320 -0.000 0.000 0.201 127 K C 1.513 177.983 176.600 -0.217 0.000 1.048 127 K CA 1.214 57.235 56.287 -0.443 0.000 0.956 127 K CB -0.193 32.036 32.500 -0.452 0.000 0.746 127 K HN 0.232 nan 8.250 nan 0.000 0.461 128 N N 0.497 119.109 118.700 -0.147 0.000 2.353 128 N HA 0.026 4.766 4.740 -0.000 0.000 0.185 128 N C -0.137 175.306 175.510 -0.113 0.000 1.098 128 N CA -0.061 52.935 53.050 -0.090 0.000 0.872 128 N CB 0.260 38.734 38.487 -0.023 0.000 0.970 128 N HN -0.017 nan 8.380 nan 0.000 0.467 129 L N 1.373 122.482 121.223 -0.189 0.000 2.456 129 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 129 L C 0.797 177.587 176.870 -0.134 0.000 1.189 129 L CA -0.585 54.130 54.840 -0.209 0.000 0.846 129 L CB 0.707 42.560 42.059 -0.344 0.000 1.111 129 L HN 0.273 nan 8.230 nan 0.000 0.475 130 S N 3.087 118.726 115.700 -0.102 0.000 2.589 130 S HA 0.082 4.552 4.470 -0.000 0.000 0.265 130 S C 1.081 175.636 174.600 -0.074 0.000 1.342 130 S CA -0.409 57.749 58.200 -0.070 0.000 1.005 130 S CB 1.001 64.170 63.200 -0.051 0.000 0.909 130 S HN 0.732 nan 8.310 nan 0.000 0.555 131 R N 0.616 121.084 120.500 -0.053 0.000 2.083 131 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 131 R C 2.338 178.608 176.300 -0.050 0.000 1.137 131 R CA 1.974 58.045 56.100 -0.049 0.000 0.951 131 R CB -0.544 29.736 30.300 -0.034 0.000 0.851 131 R HN 0.947 nan 8.270 nan 0.000 0.434 132 E N -0.272 119.903 120.200 -0.042 0.000 2.077 132 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 132 E C 0.767 177.339 176.600 -0.047 0.000 0.989 132 E CA 0.910 57.288 56.400 -0.036 0.000 0.800 132 E CB -0.270 29.415 29.700 -0.026 0.000 0.746 132 E HN 0.447 nan 8.360 nan 0.000 0.452 136 D N 1.976 122.364 120.400 -0.020 0.000 2.104 136 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 136 D C 1.894 178.201 176.300 0.013 0.000 0.994 136 D CA 1.550 55.550 54.000 0.000 0.000 0.830 136 D CB -0.079 40.720 40.800 -0.003 0.000 0.959 136 D HN 0.333 nan 8.370 nan 0.000 0.452 137 I N 0.821 121.380 120.570 -0.017 0.000 2.163 137 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 137 I C 2.524 178.668 176.117 0.045 0.000 1.085 137 I CA 1.077 62.379 61.300 0.003 0.000 1.347 137 I CB -0.283 37.660 38.000 -0.094 0.000 1.044 137 I HN -0.010 nan 8.210 nan 0.000 0.408 138 V N -1.470 118.461 119.914 0.028 0.000 2.667 138 V HA -0.101 4.019 4.120 -0.000 0.000 0.252 138 V C 2.051 178.215 176.094 0.117 0.000 1.065 138 V CA 1.562 63.907 62.300 0.075 0.000 1.083 138 V CB -0.861 30.999 31.823 0.062 0.000 0.692 138 V HN 0.340 nan 8.190 nan 0.000 0.468 139 N N 1.112 119.864 118.700 0.087 0.000 2.142 139 N HA 0.005 4.745 4.740 -0.000 0.000 0.186 139 N C 1.768 177.344 175.510 0.110 0.000 1.023 139 N CA 2.148 55.252 53.050 0.091 0.000 0.852 139 N CB -0.370 38.151 38.487 0.057 0.000 0.998 139 N HN 0.552 nan 8.380 nan 0.000 0.424 140 I N 1.101 121.734 120.570 0.106 0.000 2.163 140 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 140 I C 1.607 177.827 176.117 0.171 0.000 1.081 140 I CA 1.115 62.485 61.300 0.118 0.000 1.353 140 I CB -0.193 37.869 38.000 0.104 0.000 1.054 140 I HN -0.006 nan 8.210 nan 0.000 0.407 141 D N 0.555 121.080 120.400 0.209 0.000 2.104 141 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 141 D C 2.392 178.982 176.300 0.483 0.000 0.994 141 D CA 1.449 55.649 54.000 0.333 0.000 0.830 141 D CB -0.200 40.754 40.800 0.257 0.000 0.959 141 D HN 0.170 nan 8.370 nan 0.000 0.452 142 S N 0.092 116.033 115.700 0.402 0.000 2.402 142 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 142 S C 2.173 176.886 174.600 0.188 0.000 1.021 142 S CA 0.693 59.127 58.200 0.390 0.000 0.974 142 S CB -0.020 63.364 63.200 0.308 0.000 0.800 142 S HN 0.154 nan 8.310 nan 0.000 0.484 143 S N 1.337 117.128 115.700 0.152 0.000 2.383 143 S HA 0.117 4.587 4.470 -0.000 0.000 0.227 143 S C 0.974 175.614 174.600 0.066 0.000 1.026 143 S CA 0.451 58.706 58.200 0.092 0.000 0.981 143 S CB -0.339 62.913 63.200 0.087 0.000 0.818 143 S HN 0.339 nan 8.310 nan 0.000 0.472 152 T N 0.904 115.490 114.554 0.055 0.000 2.746 152 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 152 T C 1.831 176.630 174.700 0.164 0.000 1.039 152 T CA 1.686 63.852 62.100 0.110 0.000 1.142 152 T CB -0.189 68.722 68.868 0.072 0.000 0.866 152 T HN 0.403 nan 8.240 nan 0.000 0.444 153 A N 1.795 124.675 122.820 0.101 0.000 1.883 153 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 153 A C 2.213 179.906 177.584 0.181 0.000 1.186 153 A CA 2.188 54.324 52.037 0.164 0.000 0.624 153 A CB -0.573 18.500 19.000 0.121 0.000 0.822 153 A HN 0.383 nan 8.150 nan 0.000 0.444 154 K N 0.035 120.497 120.400 0.103 0.000 2.097 154 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 154 K C 1.934 178.543 176.600 0.015 0.000 1.049 154 K CA 1.520 57.837 56.287 0.049 0.000 0.933 154 K CB -0.549 31.959 32.500 0.013 0.000 0.717 154 K HN 0.346 nan 8.250 nan 0.000 0.442 155 A N -0.122 122.723 122.820 0.042 0.000 2.019 155 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 155 A C 1.595 179.139 177.584 -0.066 0.000 1.164 155 A CA 1.458 53.497 52.037 0.002 0.000 0.644 155 A CB -0.730 18.294 19.000 0.040 0.000 0.805 155 A HN 0.480 nan 8.150 nan 0.000 0.449 156 H N -1.421 117.599 119.070 -0.084 0.000 2.547 156 H HA 0.187 4.743 4.556 -0.000 0.000 0.266 156 H C 1.615 176.666 175.328 -0.462 0.000 0.988 156 H CA 0.597 56.533 56.048 -0.188 0.000 1.147 156 H CB 0.164 29.890 29.762 -0.060 0.000 1.365 156 H HN 0.656 nan 8.280 nan 0.000 0.589 157 G N 0.323 108.969 108.800 -0.256 0.000 2.157 157 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.239 157 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.239 157 G C -0.460 174.232 174.900 -0.347 0.000 0.982 157 G CA -0.113 44.789 45.100 -0.331 0.000 0.650 157 G HN 0.269 nan 8.290 nan 0.000 0.527 158 Y N 0.607 120.929 120.300 0.037 0.000 2.519 158 Y HA 0.732 5.282 4.550 -0.000 0.000 0.324 158 Y C 0.639 176.575 175.900 0.061 0.000 1.214 158 Y CA -1.470 56.650 58.100 0.034 0.000 1.260 158 Y CB 0.989 39.470 38.460 0.036 0.000 1.311 158 Y HN 0.046 nan 8.280 nan 0.000 0.505 159 D N -0.835 119.757 120.400 0.319 0.000 2.493 159 D HA 0.539 5.179 4.640 -0.000 0.000 0.239 159 D C -0.858 175.643 176.300 0.335 0.000 1.049 159 D CA -0.260 53.899 54.000 0.264 0.000 1.008 159 D CB 2.477 43.401 40.800 0.208 0.000 1.398 159 D HN 0.618 nan 8.370 nan 0.000 0.513 160 T N -1.994 112.717 114.554 0.261 0.000 2.865 160 T HA 0.520 4.870 4.350 -0.000 0.000 0.294 160 T C -0.793 174.058 174.700 0.251 0.000 1.119 160 T CA -1.009 61.228 62.100 0.228 0.000 1.007 160 T CB 2.090 71.016 68.868 0.097 0.000 1.225 160 T HN 0.389 nan 8.240 nan 0.000 0.515 161 N N 1.502 120.335 118.700 0.222 0.000 2.500 161 N HA 0.348 5.088 4.740 -0.000 0.000 0.291 161 N C -3.158 172.420 175.510 0.114 0.000 1.092 161 N CA -1.721 51.428 53.050 0.165 0.000 0.890 161 N CB 2.440 41.053 38.487 0.210 0.000 1.466 161 N HN 0.416 nan 8.380 nan 0.000 0.507 162 P HA 0.337 nan 4.420 nan 0.000 0.279 162 P C -0.827 176.541 177.300 0.112 0.000 1.239 162 P CA -0.162 62.989 63.100 0.084 0.000 0.789 162 P CB 1.516 33.257 31.700 0.070 0.000 0.933 163 I N 1.917 122.571 120.570 0.142 0.000 2.512 163 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 163 I C 1.097 177.402 176.117 0.313 0.000 1.069 163 I CA -0.325 61.099 61.300 0.207 0.000 1.056 163 I CB 2.303 40.448 38.000 0.242 0.000 1.229 163 I HN 0.430 nan 8.210 nan 0.000 0.429 164 G N 3.499 112.454 108.800 0.258 0.000 2.939 164 G HA2 0.081 4.041 3.960 -0.000 0.000 0.216 164 G HA3 0.081 4.041 3.960 -0.000 0.000 0.216 164 G C 0.909 175.866 174.900 0.096 0.000 1.125 164 G CA 0.099 45.320 45.100 0.202 0.000 0.766 164 G HN 0.696 nan 8.290 nan 0.000 0.541 165 G N 1.228 110.132 108.800 0.172 0.000 3.458 165 G HA2 0.454 4.414 3.960 -0.000 0.000 0.256 165 G HA3 0.454 4.414 3.960 -0.000 0.000 0.256 165 G C -0.320 174.636 174.900 0.093 0.000 0.938 165 G CA -0.437 44.714 45.100 0.085 0.000 1.890 165 G HN 0.320 nan 8.290 nan 0.000 0.639 166 F N -1.581 118.219 119.950 -0.251 0.000 2.620 166 F HA 0.592 5.119 4.527 0.000 0.000 0.320 166 F C -0.562 175.054 175.800 -0.307 0.000 1.069 166 F CA -2.703 55.013 58.000 -0.474 0.000 0.953 166 F CB 1.265 39.580 39.000 -1.141 0.000 1.322 166 F HN -0.036 nan 8.300 nan 0.000 0.479 167 D N 1.673 121.950 120.400 -0.204 0.000 2.441 167 D HA 0.103 4.743 4.640 -0.000 0.000 0.243 167 D C 0.551 176.726 176.300 -0.208 0.000 1.257 167 D CA 0.303 54.197 54.000 -0.176 0.000 1.027 167 D CB 0.483 41.242 40.800 -0.070 0.000 1.084 167 D HN 0.661 nan 8.370 nan 0.000 0.514 168 K N 1.916 122.094 120.400 -0.370 0.000 2.365 168 K HA -0.105 4.215 4.320 -0.000 0.000 0.199 168 K C 1.604 178.141 176.600 -0.106 0.000 1.045 168 K CA 0.444 56.535 56.287 -0.326 0.000 0.962 168 K CB 0.369 32.606 32.500 -0.439 0.000 0.759 168 K HN 0.453 nan 8.250 nan 0.000 0.469 169 E N 1.034 121.185 120.200 -0.083 0.000 2.106 169 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 169 E C 1.144 177.754 176.600 0.016 0.000 0.984 169 E CA 0.940 57.325 56.400 -0.026 0.000 0.806 169 E CB 0.273 29.954 29.700 -0.032 0.000 0.750 169 E HN 0.244 nan 8.360 nan 0.000 0.458 170 N N 0.046 118.758 118.700 0.019 0.000 2.197 170 N HA -0.004 4.736 4.740 -0.000 0.000 0.201 170 N C 1.495 177.058 175.510 0.087 0.000 1.148 170 N CA 0.023 53.101 53.050 0.046 0.000 0.883 170 N CB 0.368 38.871 38.487 0.027 0.000 1.012 170 N HN 0.172 nan 8.380 nan 0.000 0.507 171 I N 2.147 122.794 120.570 0.127 0.000 2.226 171 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 171 I C 2.137 178.400 176.117 0.244 0.000 1.100 171 I CA 0.840 62.262 61.300 0.202 0.000 1.374 171 I CB -0.372 37.806 38.000 0.296 0.000 1.057 171 I HN 0.061 nan 8.210 nan 0.000 0.413 172 A N -0.166 122.848 122.820 0.324 0.000 1.865 172 A HA -0.336 3.984 4.320 -0.000 0.000 0.217 172 A C 2.153 179.782 177.584 0.074 0.000 1.191 172 A CA 2.375 54.556 52.037 0.242 0.000 0.623 172 A CB -1.287 17.902 19.000 0.315 0.000 0.826 172 A HN 0.565 nan 8.150 nan 0.000 0.444 173 D N -0.425 120.028 120.400 0.087 0.000 2.123 173 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 173 D C 1.680 177.990 176.300 0.017 0.000 0.992 173 D CA 1.471 55.500 54.000 0.049 0.000 0.833 173 D CB -0.236 40.593 40.800 0.049 0.000 0.954 173 D HN 0.503 nan 8.370 nan 0.000 0.455 174 I N 0.158 120.744 120.570 0.026 0.000 2.286 174 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 174 I C 2.155 178.248 176.117 -0.039 0.000 1.115 174 I CA 0.736 62.042 61.300 0.011 0.000 1.392 174 I CB -0.091 37.935 38.000 0.042 0.000 1.065 174 I HN 0.164 nan 8.210 nan 0.000 0.418 175 I N 0.024 120.532 120.570 -0.104 0.000 3.059 175 I HA -0.005 4.165 4.170 -0.000 0.000 0.270 175 I C 1.522 177.451 176.117 -0.314 0.000 1.238 175 I CA 0.908 62.047 61.300 -0.269 0.000 1.478 175 I CB -0.097 37.599 38.000 -0.506 0.000 1.097 175 I HN 0.484 nan 8.210 nan 0.000 0.455 176 G N 0.231 108.925 108.800 -0.178 0.000 2.138 176 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.193 176 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.193 176 G C -0.181 174.793 174.900 0.124 0.000 0.998 176 G CA -0.588 44.492 45.100 -0.034 0.000 0.668 176 G HN 0.123 nan 8.290 nan 0.000 0.516 177 Y N 0.698 120.925 120.300 -0.122 0.000 2.387 177 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 177 Y C 0.446 176.348 175.900 0.004 0.000 1.133 177 Y CA -2.479 55.525 58.100 -0.160 0.000 1.152 177 Y CB 1.008 39.194 38.460 -0.456 0.000 1.215 177 Y HN 0.095 nan 8.280 nan 0.000 0.466 178 D N 1.066 121.630 120.400 0.274 0.000 2.363 178 D HA -0.015 4.625 4.640 -0.000 0.000 0.263 178 D C 0.950 177.373 176.300 0.205 0.000 1.258 178 D CA 0.315 54.433 54.000 0.197 0.000 0.907 178 D CB 0.820 41.706 40.800 0.142 0.000 1.107 178 D HN 0.633 nan 8.370 nan 0.000 0.495 179 S N 2.587 118.376 115.700 0.148 0.000 2.474 179 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 179 S C 1.164 175.816 174.600 0.087 0.000 0.997 179 S CA 0.433 58.720 58.200 0.146 0.000 0.949 179 S CB 0.226 63.495 63.200 0.115 0.000 0.766 179 S HN 0.442 nan 8.310 nan 0.000 0.517 180 D N 1.656 122.079 120.400 0.038 0.000 2.149 180 D HA -0.016 4.624 4.640 -0.000 0.000 0.201 180 D C 2.078 178.336 176.300 -0.071 0.000 0.972 180 D CA 0.925 54.919 54.000 -0.010 0.000 0.835 180 D CB -0.159 40.628 40.800 -0.022 0.000 0.966 180 D HN 0.496 nan 8.370 nan 0.000 0.476 181 R N -0.923 119.484 120.500 -0.155 0.000 2.128 181 R HA -0.003 4.337 4.340 -0.000 0.000 0.211 181 R C -0.060 175.942 176.300 -0.496 0.000 1.067 181 R CA 0.313 56.163 56.100 -0.416 0.000 1.010 181 R CB 0.318 30.195 30.300 -0.704 0.000 0.922 181 R HN 0.028 nan 8.270 nan 0.000 0.457 182 Y N 1.354 121.680 120.300 0.043 0.000 2.356 182 Y HA 0.271 4.821 4.550 0.000 0.000 0.334 182 Y C -0.394 175.690 175.900 0.306 0.000 0.958 182 Y CA -1.318 56.857 58.100 0.125 0.000 1.196 182 Y CB 1.755 40.204 38.460 -0.019 0.000 1.137 182 Y HN -0.165 nan 8.280 nan 0.000 0.485 183 V N 2.383 122.535 119.914 0.397 0.000 2.439 183 V HA 0.646 4.766 4.120 -0.000 0.000 0.282 183 V C -2.626 173.662 176.094 0.324 0.000 1.039 183 V CA -2.901 59.584 62.300 0.309 0.000 0.913 183 V CB 1.265 33.173 31.823 0.142 0.000 0.983 183 V HN 0.450 nan 8.190 nan 0.000 0.460 184 P HA 0.240 nan 4.420 nan 0.000 0.271 184 P C 0.378 177.643 177.300 -0.058 0.000 1.220 184 P CA 0.012 62.996 63.100 -0.194 0.000 0.768 184 P CB 1.826 33.419 31.700 -0.178 0.000 0.848 185 V N 3.239 123.140 119.914 -0.021 0.000 2.721 185 V HA 0.203 4.323 4.120 -0.000 0.000 0.236 185 V C 0.738 176.887 176.094 0.092 0.000 1.116 185 V CA 0.934 63.262 62.300 0.046 0.000 1.148 185 V CB -0.270 31.607 31.823 0.090 0.000 0.886 185 V HN 0.382 nan 8.190 nan 0.000 0.490 186 L N -0.746 120.563 121.223 0.143 0.000 2.582 186 L HA 0.817 5.157 4.340 -0.000 0.000 0.257 186 L C -1.067 175.871 176.870 0.114 0.000 0.974 186 L CA -0.300 54.663 54.840 0.204 0.000 0.851 186 L CB 1.743 43.871 42.059 0.115 0.000 1.424 186 L HN 0.129 nan 8.230 nan 0.000 0.412 187 A N 3.888 126.734 122.820 0.043 0.000 2.340 187 A HA 0.905 5.225 4.320 -0.000 0.000 0.331 187 A C -1.117 176.448 177.584 -0.031 0.000 1.140 187 A CA -0.453 51.495 52.037 -0.147 0.000 0.801 187 A CB 0.986 19.744 19.000 -0.402 0.000 1.234 187 A HN 0.594 nan 8.150 nan 0.000 0.469 188 I N 1.624 122.158 120.570 -0.060 0.000 2.468 188 I HA 0.457 4.627 4.170 -0.000 0.000 0.285 188 I C 0.432 176.489 176.117 -0.099 0.000 1.039 188 I CA -0.448 60.828 61.300 -0.040 0.000 1.074 188 I CB 1.836 39.815 38.000 -0.035 0.000 1.228 188 I HN 0.725 nan 8.210 nan 0.000 0.436 189 A N 7.409 130.182 122.820 -0.080 0.000 2.363 189 A HA 0.740 5.060 4.320 -0.000 0.000 0.270 189 A C -0.629 176.779 177.584 -0.295 0.000 1.121 189 A CA -0.103 51.809 52.037 -0.207 0.000 0.800 189 A CB 0.709 19.659 19.000 -0.082 0.000 1.052 189 A HN 0.767 nan 8.150 nan 0.000 0.493 190 I N 1.256 121.505 120.570 -0.535 0.000 2.686 190 I HA 0.743 4.913 4.170 -0.000 0.000 0.295 190 I C 0.102 175.776 176.117 -0.738 0.000 1.114 190 I CA 0.219 61.231 61.300 -0.481 0.000 1.038 190 I CB 2.199 40.038 38.000 -0.268 0.000 1.238 190 I HN 1.009 nan 8.210 nan 0.000 0.420 191 G N 3.441 111.942 108.800 -0.499 0.000 2.325 191 G HA2 0.264 4.224 3.960 -0.000 0.000 0.295 191 G HA3 0.264 4.224 3.960 -0.000 0.000 0.295 191 G C -1.903 173.137 174.900 0.233 0.000 1.274 191 G CA -0.621 44.340 45.100 -0.232 0.000 0.857 191 G HN 0.544 nan 8.290 nan 0.000 0.499 192 K N 0.486 121.035 120.400 0.249 0.000 2.201 192 K HA 0.539 4.859 4.320 -0.000 0.000 0.278 192 K C 0.603 177.347 176.600 0.241 0.000 1.027 192 K CA -0.145 56.246 56.287 0.174 0.000 0.909 192 K CB 0.625 33.014 32.500 -0.185 0.000 1.062 192 K HN 0.964 nan 8.250 nan 0.000 0.465 193 K N 2.493 122.973 120.400 0.133 0.000 2.382 193 K HA 0.385 4.705 4.320 -0.000 0.000 0.275 193 K C 0.598 177.177 176.600 -0.036 0.000 1.009 193 K CA 0.439 56.715 56.287 -0.018 0.000 0.970 193 K CB 1.390 33.838 32.500 -0.087 0.000 0.934 193 K HN 0.501 nan 8.250 nan 0.000 0.479 194 A N 3.275 126.045 122.820 -0.084 0.000 2.229 194 A HA 0.070 4.390 4.320 -0.000 0.000 0.211 194 A C 0.110 177.645 177.584 -0.082 0.000 1.193 194 A CA 0.185 52.191 52.037 -0.052 0.000 0.879 194 A CB 0.229 19.220 19.000 -0.016 0.000 0.911 194 A HN 0.819 nan 8.150 nan 0.000 0.492 195 Q N 0.556 120.278 119.800 -0.131 0.000 2.315 195 Q HA 0.264 4.604 4.340 -0.000 0.000 0.273 195 Q C -1.818 174.088 176.000 -0.156 0.000 1.053 195 Q CA -1.019 54.706 55.803 -0.129 0.000 0.817 195 Q CB 1.862 30.525 28.738 -0.124 0.000 1.326 195 Q HN 0.253 nan 8.270 nan 0.000 0.423 196 D N 1.561 121.875 120.400 -0.143 0.000 2.472 196 D HA 0.133 4.773 4.640 -0.000 0.000 0.237 196 D C -0.095 176.096 176.300 -0.182 0.000 1.141 196 D CA 0.387 54.300 54.000 -0.146 0.000 0.875 196 D CB 0.752 41.471 40.800 -0.135 0.000 1.192 196 D HN 0.591 nan 8.370 nan 0.000 0.450 197 A N 3.571 126.310 122.820 -0.135 0.000 2.483 197 A HA 0.026 4.346 4.320 -0.000 0.000 0.238 197 A C 0.328 177.840 177.584 -0.119 0.000 1.070 197 A CA -0.053 51.928 52.037 -0.092 0.000 0.770 197 A CB 0.100 19.077 19.000 -0.039 0.000 1.008 197 A HN 0.553 nan 8.150 nan 0.000 0.497 198 H N 1.361 120.406 119.070 -0.041 0.000 2.764 198 H HA 0.066 4.622 4.556 0.000 0.000 0.341 198 H C -0.377 174.936 175.328 -0.025 0.000 1.072 198 H CA -0.024 56.005 56.048 -0.031 0.000 1.444 198 H CB 0.637 30.383 29.762 -0.027 0.000 1.458 198 H HN 0.665 nan 8.280 nan 0.000 0.572 199 D N 1.242 121.691 120.400 0.083 0.000 2.368 199 D HA 0.088 4.728 4.640 -0.000 0.000 0.240 199 D C 0.368 176.701 176.300 0.054 0.000 1.169 199 D CA 0.102 54.131 54.000 0.047 0.000 0.906 199 D CB 0.966 41.780 40.800 0.023 0.000 1.187 199 D HN 0.564 nan 8.370 nan 0.000 0.435 200 S N -0.752 114.966 115.700 0.031 0.000 2.595 200 S HA 0.622 5.092 4.470 -0.000 0.000 0.281 200 S C -0.555 174.052 174.600 0.012 0.000 1.117 200 S CA -0.923 57.289 58.200 0.020 0.000 0.873 200 S CB 1.422 64.633 63.200 0.018 0.000 1.108 200 S HN 0.147 nan 8.310 nan 0.000 0.477 201 V N 1.817 121.736 119.914 0.008 0.000 2.837 201 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 201 V C -0.146 175.952 176.094 0.006 0.000 1.059 201 V CA -0.694 61.610 62.300 0.006 0.000 1.004 201 V CB 1.471 33.297 31.823 0.004 0.000 1.045 201 V HN 0.841 nan 8.190 nan 0.000 0.465 202 R N 2.409 122.913 120.500 0.006 0.000 2.750 202 R HA 0.553 4.893 4.340 -0.000 0.000 0.281 202 R C -0.979 175.324 176.300 0.006 0.000 0.972 202 R CA -0.915 55.189 56.100 0.006 0.000 0.912 202 R CB 1.721 32.026 30.300 0.008 0.000 1.187 202 R HN 0.546 nan 8.270 nan 0.000 0.464 203 L N 3.210 124.436 121.223 0.005 0.000 2.506 203 L HA 0.102 4.442 4.340 -0.000 0.000 0.281 203 L C -1.566 175.308 176.870 0.007 0.000 1.228 203 L CA -1.283 53.560 54.840 0.005 0.000 0.850 203 L CB -0.107 41.953 42.059 0.003 0.000 1.110 203 L HN 0.221 nan 8.230 nan 0.000 0.496 204 P HA -0.039 nan 4.420 nan 0.000 0.265 204 P C 0.893 178.199 177.300 0.010 0.000 1.193 204 P CA 0.032 63.139 63.100 0.012 0.000 0.765 204 P CB 0.371 32.079 31.700 0.013 0.000 0.823 205 I N 0.671 121.249 120.570 0.014 0.000 2.454 205 I HA -0.206 3.964 4.170 -0.000 0.000 0.254 205 I C 1.108 177.225 176.117 0.001 0.000 1.156 205 I CA 1.584 62.888 61.300 0.006 0.000 1.433 205 I CB -0.705 37.302 38.000 0.013 0.000 1.082 205 I HN 0.176 nan 8.210 nan 0.000 0.432 206 D N 0.301 120.710 120.400 0.016 0.000 2.378 206 D HA -0.164 4.476 4.640 -0.000 0.000 0.227 206 D C 1.145 177.449 176.300 0.006 0.000 1.012 206 D CA 0.579 54.590 54.000 0.018 0.000 0.905 206 D CB -0.560 40.265 40.800 0.042 0.000 0.895 206 D HN 0.408 nan 8.370 nan 0.000 0.532 207 D N -0.260 120.141 120.400 0.001 0.000 2.350 207 D HA -0.001 4.639 4.640 -0.000 0.000 0.213 207 D C 1.757 178.050 176.300 -0.011 0.000 1.031 207 D CA 0.502 54.501 54.000 -0.002 0.000 0.861 207 D CB 1.033 41.834 40.800 0.001 0.000 0.926 207 D HN 0.383 nan 8.370 nan 0.000 0.520 208 V N -1.812 118.090 119.914 -0.020 0.000 3.451 208 V HA 0.366 4.486 4.120 -0.000 0.000 0.288 208 V C 0.141 176.203 176.094 -0.054 0.000 1.502 208 V CA -0.463 61.820 62.300 -0.028 0.000 1.026 208 V CB 0.087 31.898 31.823 -0.019 0.000 0.840 208 V HN -0.031 nan 8.190 nan 0.000 0.437 209 R N 1.378 121.830 120.500 -0.081 0.000 2.744 209 R HA 0.859 5.199 4.340 -0.000 0.000 0.279 209 R C -0.748 175.435 176.300 -0.195 0.000 0.977 209 R CA -0.220 55.784 56.100 -0.160 0.000 0.906 209 R CB 1.597 31.768 30.300 -0.215 0.000 1.197 209 R HN 0.551 nan 8.270 nan 0.000 0.463 210 E N 2.377 122.421 120.200 -0.260 0.000 2.366 210 E HA 0.355 4.705 4.350 -0.000 0.000 0.278 210 E C -1.555 174.863 176.600 -0.304 0.000 0.923 210 E CA -0.956 55.314 56.400 -0.217 0.000 0.761 210 E CB 1.385 31.051 29.700 -0.057 0.000 1.231 210 E HN 0.432 nan 8.360 nan 0.000 0.443 211 F N 2.291 122.248 119.950 0.011 0.000 2.411 211 F HA 0.432 4.959 4.527 -0.000 0.000 0.350 211 F C 0.143 175.948 175.800 0.010 0.000 1.114 211 F CA -0.278 57.729 58.000 0.011 0.000 1.135 211 F CB 0.850 39.856 39.000 0.010 0.000 1.120 211 F HN 0.281 nan 8.300 nan 0.000 0.495 212 L N 0.000 121.322 121.223 0.166 0.000 2.949 212 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 212 L CA 0.000 54.899 54.840 0.099 0.000 0.813 212 L CB 0.000 42.090 42.059 0.052 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502