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 1azn_1_D DATA FIRST_RESID 1 DATA SEQUENCE AECSVDIQGN DQMQFNTNAI TVDKSCKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTAPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 E N 1.224 121.400 120.200 -0.040 0.000 2.102 2 E HA 0.514 4.866 4.350 0.003 0.000 0.263 2 E C 0.124 176.676 176.600 -0.080 0.000 0.894 2 E CA 0.140 56.519 56.400 -0.034 0.000 0.746 2 E CB 0.545 30.228 29.700 -0.028 0.000 1.129 2 E HN 1.267 nan 8.360 nan 0.000 0.416 3 C N 1.962 121.224 119.300 -0.063 0.000 4.933 3 C HA -0.194 4.268 4.460 0.003 0.000 0.249 3 C C 0.669 175.332 174.990 -0.545 0.000 1.406 3 C CA 0.697 59.633 59.018 -0.136 0.000 1.505 3 C CB -2.840 24.842 27.740 -0.096 0.000 1.870 3 C HN 0.691 nan 8.230 nan 0.000 0.651 4 S N -0.895 114.492 115.700 -0.521 0.000 2.566 4 S HA 0.847 5.319 4.470 0.003 0.000 0.298 4 S C -0.968 173.376 174.600 -0.426 0.000 1.083 4 S CA -0.180 57.676 58.200 -0.574 0.000 0.978 4 S CB 2.640 65.654 63.200 -0.310 0.000 1.073 4 S HN 1.523 nan 8.310 nan 0.000 0.491 5 V N 1.209 120.873 119.914 -0.417 0.000 2.752 5 V HA 0.445 4.567 4.120 0.003 0.000 0.302 5 V C -2.151 173.823 176.094 -0.200 0.000 1.133 5 V CA -0.660 61.528 62.300 -0.188 0.000 0.919 5 V CB 2.080 33.880 31.823 -0.039 0.000 1.026 5 V HN 1.025 nan 8.190 nan 0.000 0.429 6 D N 7.017 127.339 120.400 -0.130 0.000 2.373 6 D HA 0.441 5.083 4.640 0.003 0.000 0.227 6 D C -0.028 176.219 176.300 -0.089 0.000 1.091 6 D CA 0.249 54.175 54.000 -0.122 0.000 0.840 6 D CB 2.014 42.764 40.800 -0.084 0.000 1.060 6 D HN 0.733 nan 8.370 nan 0.000 0.502 7 I N -0.180 120.317 120.570 -0.122 0.000 2.693 7 I HA 0.416 4.588 4.170 0.003 0.000 0.303 7 I C -1.278 174.822 176.117 -0.029 0.000 1.025 7 I CA -0.703 60.548 61.300 -0.081 0.000 1.086 7 I CB 1.753 39.677 38.000 -0.127 0.000 1.268 7 I HN 0.171 nan 8.210 nan 0.000 0.440 8 Q N 4.895 124.721 119.800 0.043 0.000 2.397 8 Q HA 0.689 5.031 4.340 0.003 0.000 0.275 8 Q C -0.870 175.221 176.000 0.152 0.000 1.090 8 Q CA -1.059 54.796 55.803 0.087 0.000 0.809 8 Q CB 2.335 31.122 28.738 0.082 0.000 1.362 8 Q HN 0.879 nan 8.270 nan 0.000 0.431 9 G N 1.530 110.385 108.800 0.091 0.000 2.566 9 G HA2 0.580 4.542 3.960 0.003 0.000 0.311 9 G HA3 0.580 4.542 3.960 0.003 0.000 0.311 9 G C -1.040 173.768 174.900 -0.152 0.000 1.322 9 G CA -0.491 44.545 45.100 -0.106 0.000 0.969 9 G HN 0.662 nan 8.290 nan 0.000 0.490 10 N N 0.047 118.717 118.700 -0.050 0.000 2.701 10 N HA 0.317 5.059 4.740 0.003 0.000 0.290 10 N C 0.110 175.820 175.510 0.332 0.000 1.338 10 N CA -1.009 52.137 53.050 0.161 0.000 0.799 10 N CB 0.935 39.495 38.487 0.121 0.000 1.491 10 N HN 0.152 nan 8.380 nan 0.000 0.540 11 D N -0.828 119.741 120.400 0.282 0.000 2.315 11 D HA -0.120 4.522 4.640 0.003 0.000 0.211 11 D C 0.448 176.814 176.300 0.110 0.000 0.977 11 D CA 1.443 55.561 54.000 0.197 0.000 0.894 11 D CB -0.019 40.864 40.800 0.137 0.000 0.910 11 D HN 0.509 nan 8.370 nan 0.000 0.490 12 Q N -0.692 119.157 119.800 0.082 0.000 2.280 12 Q HA 0.257 4.598 4.340 0.003 0.000 0.201 12 Q C 0.482 176.465 176.000 -0.028 0.000 0.890 12 Q CA -0.276 55.542 55.803 0.024 0.000 0.947 12 Q CB 0.095 28.848 28.738 0.026 0.000 1.081 12 Q HN 0.152 nan 8.270 nan 0.000 0.502 13 M N 1.420 121.000 119.600 -0.034 0.000 2.460 13 M HA -0.339 4.142 4.480 0.003 0.000 0.182 13 M C -1.541 174.610 176.300 -0.249 0.000 0.903 13 M CA 0.872 56.080 55.300 -0.154 0.000 0.555 13 M CB -0.779 31.657 32.600 -0.273 0.000 1.106 13 M HN 0.293 nan 8.290 nan 0.000 0.867 14 Q N 0.218 119.861 119.800 -0.261 0.000 2.435 14 Q HA 0.659 5.001 4.340 0.003 0.000 0.282 14 Q C -0.859 175.009 176.000 -0.220 0.000 1.020 14 Q CA -0.904 54.753 55.803 -0.243 0.000 0.820 14 Q CB 1.301 29.983 28.738 -0.093 0.000 1.436 14 Q HN 0.274 nan 8.270 nan 0.000 0.395 15 F N 1.343 121.275 119.950 -0.029 0.000 2.239 15 F HA 0.173 4.701 4.527 0.003 0.000 0.288 15 F C 1.825 177.652 175.800 0.046 0.000 1.225 15 F CA -0.392 57.622 58.000 0.025 0.000 1.162 15 F CB 0.251 39.358 39.000 0.179 0.000 1.484 15 F HN 0.745 nan 8.300 nan 0.000 0.512 16 N N -1.181 117.703 118.700 0.307 0.000 2.299 16 N HA 0.005 4.747 4.740 0.003 0.000 0.187 16 N C -0.081 175.541 175.510 0.186 0.000 1.099 16 N CA 0.538 53.696 53.050 0.180 0.000 0.867 16 N CB 0.590 39.149 38.487 0.120 0.000 0.974 16 N HN 0.553 nan 8.380 nan 0.000 0.477 17 T N -0.072 114.643 114.554 0.268 0.000 2.840 17 T HA 0.326 4.677 4.350 0.003 0.000 0.317 17 T C -1.022 173.925 174.700 0.411 0.000 1.401 17 T CA -0.638 61.625 62.100 0.272 0.000 1.028 17 T CB 0.982 69.996 68.868 0.243 0.000 1.317 17 T HN 0.274 nan 8.240 nan 0.000 0.495 18 N N 1.507 120.375 118.700 0.280 0.000 2.187 18 N HA 0.576 5.318 4.740 0.003 0.000 0.212 18 N C -0.273 175.298 175.510 0.101 0.000 1.152 18 N CA -0.220 52.913 53.050 0.139 0.000 0.872 18 N CB 1.164 39.684 38.487 0.055 0.000 1.025 18 N HN 0.714 nan 8.380 nan 0.000 0.514 19 A N 0.433 123.435 122.820 0.303 0.000 2.566 19 A HA 0.681 5.003 4.320 0.003 0.000 0.297 19 A C -1.715 176.079 177.584 0.349 0.000 1.059 19 A CA -0.752 51.464 52.037 0.300 0.000 0.691 19 A CB 1.004 20.095 19.000 0.151 0.000 1.282 19 A HN 0.197 nan 8.150 nan 0.000 0.401 20 I N 1.047 121.833 120.570 0.360 0.000 2.582 20 I HA 0.481 4.653 4.170 0.003 0.000 0.292 20 I C -0.434 175.768 176.117 0.142 0.000 1.066 20 I CA -0.606 60.840 61.300 0.244 0.000 1.053 20 I CB 2.769 40.917 38.000 0.247 0.000 1.241 20 I HN 0.530 nan 8.210 nan 0.000 0.421 21 T N 4.693 119.301 114.554 0.091 0.000 2.770 21 T HA 0.384 4.736 4.350 0.003 0.000 0.297 21 T C -0.139 174.530 174.700 -0.053 0.000 0.997 21 T CA -0.509 61.608 62.100 0.029 0.000 0.949 21 T CB 1.232 70.133 68.868 0.055 0.000 0.941 21 T HN 0.238 nan 8.240 nan 0.000 0.457 22 V N 3.943 123.728 119.914 -0.214 0.000 2.270 22 V HA 0.168 4.290 4.120 0.003 0.000 0.263 22 V C 0.531 176.546 176.094 -0.131 0.000 1.066 22 V CA -0.974 61.085 62.300 -0.401 0.000 0.857 22 V CB 0.320 31.663 31.823 -0.801 0.000 1.099 22 V HN 0.852 nan 8.190 nan 0.000 0.476 23 D N 3.644 124.032 120.400 -0.020 0.000 2.443 23 D HA -0.037 4.605 4.640 0.003 0.000 0.234 23 D C 1.229 177.530 176.300 0.001 0.000 1.172 23 D CA 0.490 54.495 54.000 0.008 0.000 0.878 23 D CB 0.918 41.738 40.800 0.034 0.000 1.204 23 D HN 0.417 nan 8.370 nan 0.000 0.453 24 K N 0.944 121.348 120.400 0.005 0.000 2.283 24 K HA -0.065 4.257 4.320 0.003 0.000 0.202 24 K C 2.093 178.697 176.600 0.007 0.000 1.048 24 K CA 0.619 56.909 56.287 0.006 0.000 0.948 24 K CB 0.065 32.571 32.500 0.010 0.000 0.742 24 K HN 0.292 nan 8.250 nan 0.000 0.458 25 S N 1.109 116.815 115.700 0.010 0.000 2.359 25 S HA -0.162 4.310 4.470 0.003 0.000 0.223 25 S C 0.990 175.593 174.600 0.005 0.000 1.039 25 S CA 0.741 58.946 58.200 0.008 0.000 1.042 25 S CB -0.375 62.830 63.200 0.009 0.000 0.915 25 S HN 0.377 nan 8.310 nan 0.000 0.439 26 C N 2.908 122.216 119.300 0.013 0.000 2.409 26 C HA 0.031 4.492 4.460 0.003 0.000 0.398 26 C C 1.539 176.527 174.990 -0.004 0.000 1.507 26 C CA -0.116 58.910 59.018 0.013 0.000 1.460 26 C CB -0.831 26.945 27.740 0.061 0.000 2.472 26 C HN 0.431 nan 8.230 nan 0.000 0.614 27 K N 1.029 121.421 120.400 -0.015 0.000 2.323 27 K HA 0.084 4.406 4.320 0.003 0.000 0.197 27 K C 0.392 176.974 176.600 -0.030 0.000 1.043 27 K CA 0.916 57.194 56.287 -0.016 0.000 0.997 27 K CB 0.091 32.583 32.500 -0.015 0.000 0.807 27 K HN 0.757 nan 8.250 nan 0.000 0.497 28 Q N -0.950 118.817 119.800 -0.054 0.000 2.320 28 Q HA 0.423 4.765 4.340 0.003 0.000 0.272 28 Q C -1.682 174.226 176.000 -0.153 0.000 1.023 28 Q CA -0.583 55.155 55.803 -0.108 0.000 0.855 28 Q CB 2.205 30.880 28.738 -0.105 0.000 1.367 28 Q HN -0.005 nan 8.270 nan 0.000 0.406 29 F N 0.506 120.132 119.950 -0.540 0.000 2.532 29 F HA 0.670 5.199 4.527 0.003 0.000 0.321 29 F C -0.800 174.610 175.800 -0.650 0.000 1.089 29 F CA -0.289 57.312 58.000 -0.665 0.000 0.926 29 F CB 2.234 40.649 39.000 -0.974 0.000 1.168 29 F HN 0.357 nan 8.300 nan 0.000 0.459 30 T N 5.068 118.956 114.554 -1.109 0.000 2.847 30 T HA 0.492 4.844 4.350 0.003 0.000 0.291 30 T C -1.353 172.910 174.700 -0.728 0.000 0.998 30 T CA -0.451 61.224 62.100 -0.708 0.000 0.967 30 T CB 1.120 69.708 68.868 -0.467 0.000 0.954 30 T HN 0.320 nan 8.240 nan 0.000 0.441 31 V N 5.676 125.263 119.914 -0.545 0.000 2.370 31 V HA 0.409 4.530 4.120 0.003 0.000 0.279 31 V C -0.038 175.780 176.094 -0.459 0.000 1.029 31 V CA -1.074 60.880 62.300 -0.577 0.000 0.870 31 V CB 1.236 32.461 31.823 -0.997 0.000 0.984 31 V HN 0.754 nan 8.190 nan 0.000 0.451 32 N N 4.835 123.325 118.700 -0.349 0.000 2.589 32 N HA 0.263 5.004 4.740 0.003 0.000 0.232 32 N C -0.600 174.790 175.510 -0.199 0.000 1.015 32 N CA -0.487 52.422 53.050 -0.235 0.000 0.931 32 N CB 1.800 40.181 38.487 -0.177 0.000 1.150 32 N HN 0.528 nan 8.380 nan 0.000 0.512 33 L N 2.534 123.642 121.223 -0.192 0.000 2.418 33 L HA 0.189 4.531 4.340 0.003 0.000 0.274 33 L C 0.219 177.087 176.870 -0.004 0.000 1.135 33 L CA 0.096 54.874 54.840 -0.104 0.000 0.870 33 L CB 0.189 42.208 42.059 -0.067 0.000 1.154 33 L HN 0.445 nan 8.230 nan 0.000 0.462 34 S N 3.563 119.286 115.700 0.037 0.000 2.566 34 S HA 0.568 5.039 4.470 0.003 0.000 0.298 34 S C -0.721 173.989 174.600 0.182 0.000 1.083 34 S CA -0.742 57.513 58.200 0.092 0.000 0.978 34 S CB 1.663 64.896 63.200 0.054 0.000 1.073 34 S HN 0.718 nan 8.310 nan 0.000 0.491 35 H N 2.096 121.230 119.070 0.106 0.000 2.917 35 H HA 0.508 5.066 4.556 0.003 0.000 0.279 35 H C -3.060 172.332 175.328 0.106 0.000 1.211 35 H CA -1.755 54.381 56.048 0.147 0.000 1.534 35 H CB 1.372 31.232 29.762 0.163 0.000 1.581 35 H HN 0.490 nan 8.280 nan 0.000 0.510 36 P HA 0.499 nan 4.420 nan 0.000 0.278 36 P C 0.428 177.908 177.300 0.300 0.000 1.266 36 P CA 0.419 63.660 63.100 0.236 0.000 0.807 36 P CB 1.785 33.577 31.700 0.153 0.000 1.094 37 G N 0.644 109.542 108.800 0.163 0.000 2.337 37 G HA2 -0.128 3.833 3.960 0.003 0.000 0.197 37 G HA3 -0.128 3.833 3.960 0.003 0.000 0.197 37 G C -0.180 174.753 174.900 0.054 0.000 1.238 37 G CA 0.151 45.331 45.100 0.133 0.000 1.119 37 G HN 0.555 nan 8.290 nan 0.000 0.514 38 N N -1.037 117.676 118.700 0.021 0.000 2.026 38 N HA 0.220 4.962 4.740 0.003 0.000 0.239 38 N C 0.491 175.978 175.510 -0.039 0.000 1.283 38 N CA -0.360 52.684 53.050 -0.011 0.000 0.816 38 N CB 0.777 39.268 38.487 0.007 0.000 1.263 38 N HN 0.461 nan 8.380 nan 0.000 0.470 39 L N 2.691 123.894 121.223 -0.033 0.000 2.439 39 L HA 0.463 4.805 4.340 0.003 0.000 0.261 39 L C -1.955 174.861 176.870 -0.090 0.000 1.153 39 L CA -1.819 53.000 54.840 -0.035 0.000 0.808 39 L CB -0.069 41.990 42.059 0.001 0.000 1.126 39 L HN -0.103 nan 8.230 nan 0.000 0.460 40 P HA 0.018 nan 4.420 nan 0.000 0.275 40 P C -0.033 177.231 177.300 -0.059 0.000 1.266 40 P CA -0.491 62.567 63.100 -0.070 0.000 0.793 40 P CB 0.941 32.623 31.700 -0.031 0.000 1.074 41 K N 0.639 121.013 120.400 -0.044 0.000 2.147 41 K HA -0.165 4.157 4.320 0.003 0.000 0.205 41 K C 1.595 178.213 176.600 0.031 0.000 1.049 41 K CA 1.742 58.029 56.287 0.000 0.000 0.936 41 K CB -0.281 32.214 32.500 -0.008 0.000 0.722 41 K HN 0.461 nan 8.250 nan 0.000 0.446 42 N N -0.064 118.648 118.700 0.020 0.000 2.415 42 N HA -0.079 4.662 4.740 0.003 0.000 0.176 42 N C 1.511 177.060 175.510 0.065 0.000 1.042 42 N CA 0.783 53.859 53.050 0.043 0.000 0.902 42 N CB -0.085 38.416 38.487 0.023 0.000 0.986 42 N HN -0.033 nan 8.380 nan 0.000 0.447 43 V N 0.281 120.224 119.914 0.048 0.000 2.398 43 V HA 0.187 4.308 4.120 0.003 0.000 0.236 43 V C 1.031 177.180 176.094 0.091 0.000 1.054 43 V CA 0.955 63.291 62.300 0.060 0.000 1.060 43 V CB -0.286 31.559 31.823 0.036 0.000 0.707 43 V HN 0.233 nan 8.190 nan 0.000 0.480 44 M N 1.361 120.996 119.600 0.058 0.000 3.109 44 M HA 0.493 4.974 4.480 0.003 0.000 0.274 44 M C 0.372 176.640 176.300 -0.055 0.000 1.171 44 M CA -0.596 54.723 55.300 0.032 0.000 0.856 44 M CB -0.109 32.497 32.600 0.010 0.000 1.335 44 M HN 0.215 nan 8.290 nan 0.000 0.531 45 G N 1.421 110.253 108.800 0.054 0.000 2.313 45 G HA2 0.207 4.169 3.960 0.003 0.000 0.250 45 G HA3 0.207 4.169 3.960 0.003 0.000 0.250 45 G C -0.772 174.237 174.900 0.182 0.000 1.281 45 G CA -0.062 45.115 45.100 0.128 0.000 0.917 45 G HN 0.631 nan 8.290 nan 0.000 0.501 46 H N 1.976 121.251 119.070 0.341 0.000 2.658 46 H HA 0.267 4.824 4.556 0.003 0.000 0.337 46 H C 0.053 175.555 175.328 0.291 0.000 1.009 46 H CA -0.877 55.342 56.048 0.284 0.000 1.231 46 H CB 1.823 31.678 29.762 0.156 0.000 1.508 46 H HN 0.695 nan 8.280 nan 0.000 0.517 47 N N 1.564 120.523 118.700 0.432 0.000 2.741 47 N HA 0.262 5.004 4.740 0.003 0.000 0.310 47 N C -1.054 174.722 175.510 0.444 0.000 1.295 47 N CA -0.969 52.294 53.050 0.355 0.000 0.893 47 N CB 1.751 40.386 38.487 0.248 0.000 1.247 47 N HN 0.667 nan 8.380 nan 0.000 0.596 48 W N 0.489 121.836 121.300 0.079 0.000 2.884 48 W HA 0.627 5.288 4.660 0.002 0.000 0.336 48 W C -2.014 174.421 176.519 -0.140 0.000 1.038 48 W CA -0.510 56.793 57.345 -0.070 0.000 1.247 48 W CB 1.055 30.384 29.460 -0.217 0.000 1.351 48 W HN 0.340 nan 8.180 nan 0.000 0.446 49 V N 6.116 125.736 119.914 -0.489 0.000 3.103 49 V HA 0.676 4.798 4.120 0.003 0.000 0.318 49 V C -1.116 174.313 176.094 -1.107 0.000 1.114 49 V CA -1.168 60.719 62.300 -0.689 0.000 1.020 49 V CB 1.837 33.168 31.823 -0.820 0.000 1.085 49 V HN 0.438 nan 8.190 nan 0.000 0.446 50 L N 2.183 123.002 121.223 -0.674 0.000 2.526 50 L HA 0.831 5.173 4.340 0.003 0.000 0.263 50 L C -0.472 176.331 176.870 -0.112 0.000 0.943 50 L CA 0.410 54.944 54.840 -0.510 0.000 0.859 50 L CB 2.012 43.691 42.059 -0.633 0.000 1.313 50 L HN 0.973 nan 8.230 nan 0.000 0.406 51 S N 0.445 116.218 115.700 0.123 0.000 2.661 51 S HA 0.651 5.122 4.470 0.003 0.000 0.268 51 S C -0.804 173.973 174.600 0.295 0.000 1.162 51 S CA -0.327 58.016 58.200 0.238 0.000 0.817 51 S CB 1.059 64.413 63.200 0.257 0.000 1.141 51 S HN 0.808 nan 8.310 nan 0.000 0.477 52 T N -0.470 114.189 114.554 0.175 0.000 2.814 52 T HA 0.577 4.929 4.350 0.003 0.000 0.297 52 T C 1.461 176.124 174.700 -0.061 0.000 0.956 52 T CA -0.219 61.817 62.100 -0.108 0.000 1.123 52 T CB 0.837 69.641 68.868 -0.107 0.000 0.902 52 T HN 1.330 nan 8.240 nan 0.000 0.528 53 A N 2.681 125.442 122.820 -0.098 0.000 2.255 53 A HA 0.049 4.370 4.320 0.003 0.000 0.218 53 A C 2.434 179.963 177.584 -0.093 0.000 1.175 53 A CA 1.469 53.452 52.037 -0.090 0.000 0.682 53 A CB -1.176 17.762 19.000 -0.102 0.000 0.784 53 A HN 1.167 nan 8.150 nan 0.000 0.482 54 A N -0.361 122.413 122.820 -0.077 0.000 1.930 54 A HA -0.134 4.188 4.320 0.003 0.000 0.217 54 A C 1.726 179.279 177.584 -0.052 0.000 1.175 54 A CA 1.705 53.704 52.037 -0.063 0.000 0.627 54 A CB -0.256 18.713 19.000 -0.051 0.000 0.815 54 A HN 0.460 nan 8.150 nan 0.000 0.443 55 D N -1.283 119.097 120.400 -0.033 0.000 2.327 55 D HA 0.012 4.653 4.640 0.003 0.000 0.205 55 D C 1.788 178.066 176.300 -0.036 0.000 0.989 55 D CA 0.786 54.781 54.000 -0.007 0.000 0.873 55 D CB -0.156 40.668 40.800 0.041 0.000 0.955 55 D HN 0.547 nan 8.370 nan 0.000 0.515 56 M N 0.801 120.329 119.600 -0.122 0.000 2.308 56 M HA -0.381 4.100 4.480 0.003 0.000 0.257 56 M C 2.064 178.146 176.300 -0.362 0.000 1.070 56 M CA 1.885 56.929 55.300 -0.427 0.000 1.080 56 M CB -0.040 32.203 32.600 -0.595 0.000 1.274 56 M HN -0.209 nan 8.290 nan 0.000 0.434 57 Q N 0.106 119.760 119.800 -0.244 0.000 2.112 57 Q HA -0.108 4.234 4.340 0.003 0.000 0.206 57 Q C 1.984 177.922 176.000 -0.104 0.000 0.987 57 Q CA 2.407 58.108 55.803 -0.170 0.000 0.858 57 Q CB -0.989 27.671 28.738 -0.131 0.000 0.905 57 Q HN 0.793 nan 8.270 nan 0.000 0.420 58 G N -1.164 107.596 108.800 -0.068 0.000 2.402 58 G HA2 -0.162 3.800 3.960 0.003 0.000 0.216 58 G HA3 -0.162 3.800 3.960 0.003 0.000 0.216 58 G C 1.427 176.336 174.900 0.015 0.000 1.162 58 G CA 0.885 45.974 45.100 -0.018 0.000 0.777 58 G HN 0.286 nan 8.290 nan 0.000 0.539 59 V N 0.715 120.648 119.914 0.032 0.000 2.221 59 V HA -0.171 3.951 4.120 0.003 0.000 0.242 59 V C 3.014 179.170 176.094 0.103 0.000 1.041 59 V CA 1.608 63.985 62.300 0.129 0.000 0.995 59 V CB -0.801 31.216 31.823 0.324 0.000 0.635 59 V HN 0.217 nan 8.190 nan 0.000 0.448 60 V N -0.192 119.743 119.914 0.035 0.000 2.370 60 V HA -0.348 3.773 4.120 0.003 0.000 0.252 60 V C 2.514 178.604 176.094 -0.007 0.000 1.068 60 V CA 2.731 65.041 62.300 0.017 0.000 1.061 60 V CB -1.146 30.592 31.823 -0.141 0.000 0.656 60 V HN 0.627 nan 8.190 nan 0.000 0.455 61 T N -1.099 113.441 114.554 -0.023 0.000 2.896 61 T HA -0.114 4.238 4.350 0.003 0.000 0.263 61 T C 1.661 176.364 174.700 0.005 0.000 1.050 61 T CA 1.291 63.379 62.100 -0.021 0.000 1.140 61 T CB -0.233 68.614 68.868 -0.034 0.000 0.877 61 T HN 0.530 nan 8.240 nan 0.000 0.457 62 D N 0.760 121.173 120.400 0.023 0.000 2.120 62 D HA 0.017 4.659 4.640 0.003 0.000 0.202 62 D C 2.365 178.701 176.300 0.059 0.000 0.972 62 D CA 1.038 55.060 54.000 0.037 0.000 0.837 62 D CB -0.657 40.165 40.800 0.037 0.000 0.989 62 D HN 0.432 nan 8.370 nan 0.000 0.469 63 G N 1.719 110.565 108.800 0.076 0.000 2.547 63 G HA2 -0.354 3.608 3.960 0.003 0.000 0.221 63 G HA3 -0.354 3.608 3.960 0.003 0.000 0.221 63 G C 1.589 176.584 174.900 0.157 0.000 1.140 63 G CA 1.416 46.587 45.100 0.119 0.000 0.760 63 G HN 0.253 nan 8.290 nan 0.000 0.583 64 M N 1.149 120.787 119.600 0.063 0.000 2.286 64 M HA 0.008 4.489 4.480 0.003 0.000 0.262 64 M C 2.686 179.068 176.300 0.136 0.000 1.071 64 M CA 2.549 57.865 55.300 0.027 0.000 1.091 64 M CB -0.340 32.237 32.600 -0.038 0.000 1.260 64 M HN 0.205 nan 8.290 nan 0.000 0.442 65 A N -0.584 122.285 122.820 0.082 0.000 2.245 65 A HA -0.117 4.204 4.320 0.003 0.000 0.217 65 A C 2.010 179.641 177.584 0.078 0.000 1.171 65 A CA 1.982 54.061 52.037 0.070 0.000 0.688 65 A CB -0.879 18.145 19.000 0.040 0.000 0.781 65 A HN 0.716 nan 8.150 nan 0.000 0.479 66 S N -1.357 114.406 115.700 0.105 0.000 2.371 66 S HA 0.408 4.879 4.470 0.003 0.000 0.221 66 S C 1.204 175.831 174.600 0.045 0.000 1.036 66 S CA 0.828 59.071 58.200 0.072 0.000 0.965 66 S CB -0.358 62.886 63.200 0.073 0.000 0.845 66 S HN 1.802 nan 8.310 nan 0.000 0.475 67 G N 0.690 109.558 108.800 0.114 0.000 2.746 67 G HA2 -0.150 3.811 3.960 0.003 0.000 0.685 67 G HA3 -0.150 3.811 3.960 0.003 0.000 0.685 67 G C 0.152 174.693 174.900 -0.597 0.000 1.350 67 G CA -0.233 44.841 45.100 -0.043 0.000 0.837 67 G HN 0.354 nan 8.290 nan 0.000 0.564 68 L N 0.466 121.142 121.223 -0.912 0.000 2.189 68 L HA -0.068 4.274 4.340 0.003 0.000 0.214 68 L C 2.782 179.420 176.870 -0.387 0.000 1.097 68 L CA 3.159 57.496 54.840 -0.837 0.000 0.764 68 L CB -0.327 41.463 42.059 -0.449 0.000 0.900 68 L HN 0.829 nan 8.230 nan 0.000 0.436 69 D N -0.692 119.562 120.400 -0.243 0.000 2.178 69 D HA -0.243 4.399 4.640 0.003 0.000 0.202 69 D C 1.198 177.431 176.300 -0.112 0.000 0.974 69 D CA 1.217 55.137 54.000 -0.134 0.000 0.841 69 D CB -0.194 40.556 40.800 -0.083 0.000 0.953 69 D HN 0.397 nan 8.370 nan 0.000 0.478 70 K N 0.305 120.627 120.400 -0.130 0.000 2.570 70 K HA 0.076 4.397 4.320 0.003 0.000 0.210 70 K C -0.339 176.201 176.600 -0.101 0.000 1.048 70 K CA -0.150 56.089 56.287 -0.079 0.000 1.167 70 K CB 0.498 32.973 32.500 -0.041 0.000 0.892 70 K HN -0.179 nan 8.250 nan 0.000 0.480 71 D N 0.239 120.541 120.400 -0.163 0.000 3.018 71 D HA -0.243 4.399 4.640 0.003 0.000 0.224 71 D C -1.027 175.229 176.300 -0.073 0.000 1.185 71 D CA 1.072 54.985 54.000 -0.144 0.000 0.858 71 D CB -0.998 39.769 40.800 -0.054 0.000 1.112 71 D HN 0.453 nan 8.370 nan 0.000 0.415 72 Y N -2.897 117.391 120.300 -0.021 0.000 3.233 72 Y HA -0.228 4.324 4.550 0.002 0.000 0.201 72 Y C 0.134 176.019 175.900 -0.026 0.000 1.486 72 Y CA 0.414 58.503 58.100 -0.017 0.000 1.326 72 Y CB -1.655 36.797 38.460 -0.014 0.000 1.460 72 Y HN 0.265 nan 8.280 nan 0.000 0.512 73 L N 0.503 121.764 121.223 0.063 0.000 2.580 73 L HA 0.261 4.603 4.340 0.003 0.000 0.266 73 L C -0.007 176.871 176.870 0.013 0.000 0.955 73 L CA -0.929 53.917 54.840 0.009 0.000 0.886 73 L CB 1.802 43.788 42.059 -0.121 0.000 1.263 73 L HN 0.127 nan 8.230 nan 0.000 0.406 74 K N 5.750 126.171 120.400 0.036 0.000 2.491 74 K HA 0.095 4.416 4.320 0.003 0.000 0.279 74 K C -2.159 174.461 176.600 0.033 0.000 1.026 74 K CA -0.811 55.497 56.287 0.035 0.000 1.070 74 K CB 0.660 33.184 32.500 0.042 0.000 0.887 74 K HN 0.220 nan 8.250 nan 0.000 0.481 75 P HA -0.033 nan 4.420 nan 0.000 0.268 75 P C -1.019 176.310 177.300 0.048 0.000 1.205 75 P CA 0.209 63.333 63.100 0.040 0.000 0.771 75 P CB 0.383 32.101 31.700 0.030 0.000 0.858 76 D N 0.021 120.459 120.400 0.062 0.000 2.812 76 D HA -0.183 4.458 4.640 0.003 0.000 0.237 76 D C -0.368 175.970 176.300 0.062 0.000 1.162 76 D CA 1.178 55.216 54.000 0.062 0.000 0.740 76 D CB -1.178 39.650 40.800 0.046 0.000 1.000 76 D HN 0.515 nan 8.370 nan 0.000 0.416 77 D N -0.292 120.156 120.400 0.080 0.000 2.428 77 D HA 0.232 4.874 4.640 0.003 0.000 0.221 77 D C 1.298 177.647 176.300 0.082 0.000 1.123 77 D CA -0.329 53.717 54.000 0.076 0.000 0.869 77 D CB 0.808 41.651 40.800 0.071 0.000 1.032 77 D HN 0.046 nan 8.370 nan 0.000 0.506 78 S N 3.698 119.437 115.700 0.064 0.000 2.402 78 S HA -0.262 4.209 4.470 0.003 0.000 0.233 78 S C 1.714 176.354 174.600 0.066 0.000 1.030 78 S CA 0.847 59.083 58.200 0.058 0.000 1.003 78 S CB -0.141 63.087 63.200 0.047 0.000 0.813 78 S HN 0.530 nan 8.310 nan 0.000 0.477 79 R N 0.819 121.364 120.500 0.074 0.000 2.153 79 R HA 0.173 4.514 4.340 0.003 0.000 0.218 79 R C 0.360 176.721 176.300 0.100 0.000 1.072 79 R CA 0.368 56.519 56.100 0.086 0.000 0.990 79 R CB -0.366 29.986 30.300 0.086 0.000 0.889 79 R HN 0.295 nan 8.270 nan 0.000 0.452 80 V N 0.853 120.829 119.914 0.103 0.000 3.003 80 V HA 0.068 4.190 4.120 0.003 0.000 0.305 80 V C 1.261 177.395 176.094 0.067 0.000 1.078 80 V CA 0.271 62.636 62.300 0.109 0.000 1.083 80 V CB 1.451 33.383 31.823 0.181 0.000 1.039 80 V HN 0.089 nan 8.190 nan 0.000 0.481 81 I N 0.290 120.864 120.570 0.007 0.000 4.061 81 I HA 0.423 4.594 4.170 0.003 0.000 0.254 81 I C 1.159 177.217 176.117 -0.098 0.000 1.038 81 I CA 0.501 61.762 61.300 -0.065 0.000 1.945 81 I CB 0.183 38.094 38.000 -0.147 0.000 1.592 81 I HN 0.692 nan 8.210 nan 0.000 0.449 82 A N 0.149 122.861 122.820 -0.181 0.000 2.336 82 A HA 0.675 4.996 4.320 0.003 0.000 0.291 82 A C -1.041 176.593 177.584 0.084 0.000 1.266 82 A CA 0.279 52.260 52.037 -0.094 0.000 0.891 82 A CB 0.249 19.116 19.000 -0.221 0.000 1.366 82 A HN 0.730 nan 8.150 nan 0.000 0.507 83 H N -3.436 115.759 119.070 0.208 0.000 2.815 83 H HA 0.343 4.901 4.556 0.002 0.000 0.273 83 H C -0.629 174.787 175.328 0.147 0.000 1.222 83 H CA -0.260 55.918 56.048 0.216 0.000 1.837 83 H CB -0.932 28.879 29.762 0.082 0.000 1.998 83 H HN 1.073 nan 8.280 nan 0.000 0.488 84 T N 0.009 114.784 114.554 0.369 0.000 2.891 84 T HA 0.701 5.053 4.350 0.003 0.000 0.294 84 T C -0.086 174.788 174.700 0.291 0.000 1.065 84 T CA -0.971 61.264 62.100 0.226 0.000 0.936 84 T CB 0.900 69.838 68.868 0.117 0.000 1.415 84 T HN 0.622 nan 8.240 nan 0.000 0.572 85 K N 0.340 120.848 120.400 0.180 0.000 2.123 85 K HA 0.573 4.895 4.320 0.003 0.000 0.248 85 K C -0.643 176.040 176.600 0.139 0.000 0.969 85 K CA -1.380 54.991 56.287 0.140 0.000 0.882 85 K CB 0.809 33.367 32.500 0.097 0.000 1.080 85 K HN 0.618 nan 8.250 nan 0.000 0.441 86 L N 3.156 124.444 121.223 0.108 0.000 2.369 86 L HA 0.341 4.683 4.340 0.003 0.000 0.279 86 L C -0.259 176.685 176.870 0.123 0.000 1.108 86 L CA 0.099 55.018 54.840 0.132 0.000 0.852 86 L CB -0.321 41.792 42.059 0.090 0.000 1.169 86 L HN 0.651 nan 8.230 nan 0.000 0.452 87 I N 2.595 123.278 120.570 0.189 0.000 2.689 87 I HA 0.887 5.059 4.170 0.003 0.000 0.299 87 I C 0.340 176.564 176.117 0.178 0.000 1.059 87 I CA -0.624 60.777 61.300 0.168 0.000 1.055 87 I CB 1.897 40.002 38.000 0.175 0.000 1.243 87 I HN 0.629 nan 8.210 nan 0.000 0.425 88 G N 2.794 111.595 108.800 0.001 0.000 2.543 88 G HA2 0.436 4.398 3.960 0.003 0.000 0.290 88 G HA3 0.436 4.398 3.960 0.003 0.000 0.290 88 G C -0.124 174.490 174.900 -0.476 0.000 1.310 88 G CA -0.212 44.761 45.100 -0.212 0.000 1.025 88 G HN 0.975 nan 8.290 nan 0.000 0.502 89 S N -1.723 113.612 115.700 -0.607 0.000 2.589 89 S HA 0.428 4.900 4.470 0.003 0.000 0.265 89 S C 1.639 176.141 174.600 -0.163 0.000 1.342 89 S CA 0.916 58.830 58.200 -0.478 0.000 1.005 89 S CB 0.688 63.719 63.200 -0.281 0.000 0.909 89 S HN 2.480 nan 8.310 nan 0.000 0.555 90 G N 1.017 109.788 108.800 -0.049 0.000 2.609 90 G HA2 -0.300 3.662 3.960 0.003 0.000 0.235 90 G HA3 -0.300 3.662 3.960 0.003 0.000 0.235 90 G C 0.086 174.994 174.900 0.014 0.000 1.177 90 G CA 0.510 45.606 45.100 -0.006 0.000 0.707 90 G HN 0.929 nan 8.290 nan 0.000 0.513 91 E N 0.920 121.124 120.200 0.007 0.000 2.442 91 E HA 0.451 4.803 4.350 0.003 0.000 0.260 91 E C 0.276 176.917 176.600 0.067 0.000 1.148 91 E CA 0.663 57.082 56.400 0.032 0.000 0.976 91 E CB 0.607 30.328 29.700 0.035 0.000 0.967 91 E HN 0.541 nan 8.360 nan 0.000 0.454 92 K N 0.541 120.971 120.400 0.051 0.000 2.536 92 K HA 0.283 4.604 4.320 0.003 0.000 0.269 92 K C -1.718 174.898 176.600 0.026 0.000 0.965 92 K CA -0.559 55.754 56.287 0.043 0.000 0.860 92 K CB 1.990 34.502 32.500 0.019 0.000 1.423 92 K HN 0.413 nan 8.250 nan 0.000 0.438 93 D N -0.306 120.098 120.400 0.007 0.000 2.643 93 D HA 0.572 5.213 4.640 0.003 0.000 0.283 93 D C -1.673 174.589 176.300 -0.064 0.000 1.242 93 D CA -0.192 53.801 54.000 -0.011 0.000 0.863 93 D CB 2.411 43.225 40.800 0.024 0.000 1.382 93 D HN 0.468 nan 8.370 nan 0.000 0.444 94 S N -0.619 115.032 115.700 -0.082 0.000 2.547 94 S HA 0.642 5.113 4.470 0.003 0.000 0.270 94 S C -1.659 172.866 174.600 -0.125 0.000 1.150 94 S CA -0.614 57.502 58.200 -0.140 0.000 0.850 94 S CB 1.874 64.984 63.200 -0.149 0.000 1.118 94 S HN 0.389 nan 8.310 nan 0.000 0.461 95 V N 1.708 121.521 119.914 -0.167 0.000 3.087 95 V HA 0.833 4.955 4.120 0.003 0.000 0.306 95 V C -1.465 174.582 176.094 -0.079 0.000 1.187 95 V CA -0.223 62.020 62.300 -0.097 0.000 0.999 95 V CB 2.530 34.321 31.823 -0.054 0.000 1.049 95 V HN 1.018 nan 8.190 nan 0.000 0.431 96 T N 5.825 120.377 114.554 -0.003 0.000 2.879 96 T HA 0.728 5.080 4.350 0.003 0.000 0.290 96 T C -0.927 173.835 174.700 0.104 0.000 0.993 96 T CA -0.230 61.843 62.100 -0.046 0.000 0.975 96 T CB 1.103 69.907 68.868 -0.106 0.000 0.981 96 T HN 0.682 nan 8.240 nan 0.000 0.439 97 F N -0.825 119.125 119.950 0.001 0.000 2.593 97 F HA 0.744 5.272 4.527 0.002 0.000 0.320 97 F C -0.575 175.246 175.800 0.036 0.000 1.060 97 F CA -1.562 56.454 58.000 0.027 0.000 0.940 97 F CB 0.799 39.832 39.000 0.055 0.000 1.268 97 F HN 0.195 nan 8.300 nan 0.000 0.475 98 D N 1.842 122.362 120.400 0.199 0.000 2.359 98 D HA 0.181 4.823 4.640 0.003 0.000 0.250 98 D C 1.384 177.764 176.300 0.132 0.000 1.264 98 D CA 0.179 54.241 54.000 0.102 0.000 0.911 98 D CB 1.478 42.328 40.800 0.083 0.000 1.056 98 D HN 0.501 nan 8.370 nan 0.000 0.499 99 V N 2.675 122.617 119.914 0.047 0.000 2.453 99 V HA -0.281 3.841 4.120 0.003 0.000 0.252 99 V C 2.279 178.397 176.094 0.041 0.000 1.068 99 V CA 2.097 64.418 62.300 0.036 0.000 1.070 99 V CB -0.662 31.149 31.823 -0.020 0.000 0.664 99 V HN 0.617 nan 8.190 nan 0.000 0.461 100 S N -0.864 114.859 115.700 0.039 0.000 2.653 100 S HA -0.076 4.396 4.470 0.003 0.000 0.233 100 S C 1.481 176.106 174.600 0.041 0.000 0.970 100 S CA 0.911 59.132 58.200 0.035 0.000 0.947 100 S CB -0.366 62.852 63.200 0.029 0.000 0.771 100 S HN 0.646 nan 8.310 nan 0.000 0.538 101 K N 0.244 120.673 120.400 0.047 0.000 2.355 101 K HA 0.399 4.720 4.320 0.003 0.000 0.198 101 K C -0.201 176.380 176.600 -0.033 0.000 1.039 101 K CA 0.073 56.379 56.287 0.032 0.000 1.075 101 K CB 0.388 32.914 32.500 0.043 0.000 0.870 101 K HN 0.386 nan 8.250 nan 0.000 0.540 102 L N 2.260 123.454 121.223 -0.048 0.000 2.504 102 L HA 0.298 4.639 4.340 0.003 0.000 0.249 102 L C -0.063 176.830 176.870 0.038 0.000 1.120 102 L CA -0.661 54.094 54.840 -0.141 0.000 0.997 102 L CB 0.580 42.513 42.059 -0.209 0.000 1.349 102 L HN 0.011 nan 8.230 nan 0.000 0.439 103 K N 1.163 121.643 120.400 0.133 0.000 2.323 103 K HA -0.109 4.212 4.320 0.003 0.000 0.259 103 K C 0.380 177.074 176.600 0.157 0.000 0.993 103 K CA 0.088 56.463 56.287 0.148 0.000 0.866 103 K CB 0.604 33.211 32.500 0.177 0.000 0.997 103 K HN 0.269 nan 8.250 nan 0.000 0.524 104 E N 0.423 120.684 120.200 0.102 0.000 2.360 104 E HA 0.156 4.507 4.350 0.003 0.000 0.269 104 E C -0.404 176.241 176.600 0.074 0.000 1.022 104 E CA 0.960 57.407 56.400 0.078 0.000 0.887 104 E CB 0.580 30.310 29.700 0.049 0.000 0.990 104 E HN 0.654 nan 8.360 nan 0.000 0.426 105 G N 4.048 112.886 108.800 0.064 0.000 2.130 105 G HA2 -0.289 3.673 3.960 0.003 0.000 0.234 105 G HA3 -0.289 3.673 3.960 0.003 0.000 0.234 105 G C -0.121 174.780 174.900 0.002 0.000 0.562 105 G CA 1.216 46.338 45.100 0.036 0.000 1.039 105 G HN 0.541 nan 8.290 nan 0.000 0.378 106 E N 0.577 120.761 120.200 -0.026 0.000 2.393 106 E HA 0.319 4.670 4.350 0.003 0.000 0.273 106 E C -0.171 176.204 176.600 -0.376 0.000 0.918 106 E CA -0.876 55.395 56.400 -0.214 0.000 0.773 106 E CB 1.140 30.670 29.700 -0.283 0.000 1.275 106 E HN 0.410 nan 8.360 nan 0.000 0.451 107 Q N 2.311 121.855 119.800 -0.427 0.000 2.314 107 Q HA 0.200 4.541 4.340 0.003 0.000 0.257 107 Q C -1.265 174.444 176.000 -0.485 0.000 0.975 107 Q CA 0.027 55.639 55.803 -0.320 0.000 0.933 107 Q CB 0.614 29.241 28.738 -0.184 0.000 1.195 107 Q HN 0.337 nan 8.270 nan 0.000 0.426 108 Y N 2.351 122.654 120.300 0.005 0.000 2.345 108 Y HA 0.346 4.897 4.550 0.002 0.000 0.331 108 Y C 0.043 175.952 175.900 0.015 0.000 0.959 108 Y CA -0.666 57.442 58.100 0.013 0.000 1.204 108 Y CB 1.083 39.554 38.460 0.018 0.000 1.135 108 Y HN 0.414 nan 8.280 nan 0.000 0.477 109 M N 5.036 124.722 119.600 0.144 0.000 2.404 109 M HA 0.396 4.878 4.480 0.003 0.000 0.338 109 M C -0.550 175.881 176.300 0.218 0.000 1.150 109 M CA -0.793 54.562 55.300 0.091 0.000 1.016 109 M CB 1.252 33.871 32.600 0.031 0.000 1.672 109 M HN 0.583 nan 8.290 nan 0.000 0.448 110 F N 1.738 121.698 119.950 0.017 0.000 2.457 110 F HA 0.970 5.498 4.527 0.002 0.000 0.330 110 F C -0.894 174.975 175.800 0.114 0.000 1.069 110 F CA -1.499 56.298 58.000 -0.337 0.000 1.009 110 F CB 1.011 39.605 39.000 -0.677 0.000 1.276 110 F HN 0.616 nan 8.300 nan 0.000 0.492 111 F N -1.131 118.961 119.950 0.237 0.000 3.008 111 F HA 0.397 4.926 4.527 0.002 0.000 0.335 111 F C -1.758 174.326 175.800 0.474 0.000 1.116 111 F CA -2.095 56.164 58.000 0.433 0.000 0.877 111 F CB -0.235 38.844 39.000 0.130 0.000 1.420 111 F HN 0.870 nan 8.300 nan 0.000 0.450 112 C N 1.506 121.174 119.300 0.614 0.000 2.376 112 C HA 0.708 5.169 4.460 0.003 0.000 0.335 112 C C 1.391 176.591 174.990 0.349 0.000 1.229 112 C CA 0.651 59.914 59.018 0.409 0.000 1.867 112 C CB 0.962 28.891 27.740 0.314 0.000 2.319 112 C HN 1.127 nan 8.230 nan 0.000 0.515 113 T N 2.209 116.912 114.554 0.247 0.000 3.081 113 T HA 0.307 4.659 4.350 0.003 0.000 0.250 113 T C 0.743 175.383 174.700 -0.101 0.000 1.100 113 T CA 0.528 62.720 62.100 0.153 0.000 1.038 113 T CB -0.177 68.811 68.868 0.201 0.000 0.962 113 T HN 1.122 nan 8.240 nan 0.000 0.516 114 A N 2.787 125.478 122.820 -0.214 0.000 2.445 114 A HA 0.499 4.821 4.320 0.003 0.000 0.242 114 A C -2.368 174.795 177.584 -0.702 0.000 1.075 114 A CA -1.535 50.081 52.037 -0.701 0.000 0.777 114 A CB -0.326 18.248 19.000 -0.710 0.000 1.013 114 A HN 0.177 nan 8.150 nan 0.000 0.493 115 P HA 0.154 nan 4.420 nan 0.000 0.253 115 P C 0.667 177.952 177.300 -0.026 0.000 1.170 115 P CA 2.127 65.042 63.100 -0.309 0.000 0.806 115 P CB -0.116 31.423 31.700 -0.268 0.000 0.775 116 G N 2.959 111.768 108.800 0.016 0.000 2.367 116 G HA2 -0.259 3.703 3.960 0.003 0.000 0.295 116 G HA3 -0.259 3.703 3.960 0.003 0.000 0.295 116 G C 0.489 175.520 174.900 0.218 0.000 1.019 116 G CA -0.167 44.982 45.100 0.082 0.000 1.224 116 G HN 0.729 nan 8.290 nan 0.000 0.510 117 H N -0.620 118.415 119.070 -0.059 0.000 2.926 117 H HA 0.007 4.565 4.556 0.003 0.000 0.249 117 H C 2.666 177.932 175.328 -0.103 0.000 0.963 117 H CA 0.419 56.425 56.048 -0.070 0.000 1.158 117 H CB 0.271 30.020 29.762 -0.022 0.000 1.445 117 H HN 0.562 nan 8.280 nan 0.000 0.452 118 S N 1.747 117.487 115.700 0.067 0.000 2.400 118 S HA -0.259 4.212 4.470 0.003 0.000 0.234 118 S C 2.286 176.854 174.600 -0.053 0.000 1.049 118 S CA 1.159 59.359 58.200 0.001 0.000 1.039 118 S CB -0.386 62.791 63.200 -0.039 0.000 0.856 118 S HN 0.455 nan 8.310 nan 0.000 0.465 119 A N 0.842 123.628 122.820 -0.056 0.000 1.969 119 A HA 0.243 4.565 4.320 0.003 0.000 0.218 119 A C 2.069 179.607 177.584 -0.076 0.000 1.169 119 A CA 1.113 53.110 52.037 -0.067 0.000 0.635 119 A CB -0.350 18.616 19.000 -0.056 0.000 0.810 119 A HN 0.532 nan 8.150 nan 0.000 0.445 120 L N -2.525 118.639 121.223 -0.098 0.000 2.840 120 L HA 0.342 4.683 4.340 0.003 0.000 0.249 120 L C 0.361 177.128 176.870 -0.172 0.000 1.119 120 L CA -0.029 54.740 54.840 -0.118 0.000 0.930 120 L CB 0.294 42.273 42.059 -0.134 0.000 1.295 120 L HN 0.214 nan 8.230 nan 0.000 0.534 121 M N 2.957 122.407 119.600 -0.249 0.000 2.268 121 M HA 0.298 4.779 4.480 0.003 0.000 0.340 121 M C -0.793 175.486 176.300 -0.036 0.000 1.099 121 M CA -0.101 54.861 55.300 -0.563 0.000 1.053 121 M CB 0.728 32.703 32.600 -1.041 0.000 1.284 121 M HN -0.047 nan 8.290 nan 0.000 0.410 122 K N 1.312 121.802 120.400 0.150 0.000 2.658 122 K HA 0.889 5.210 4.320 0.003 0.000 0.293 122 K C -1.340 175.066 176.600 -0.323 0.000 1.026 122 K CA -0.570 55.757 56.287 0.067 0.000 0.871 122 K CB 1.326 33.825 32.500 -0.001 0.000 1.524 122 K HN 0.532 nan 8.250 nan 0.000 0.400 123 G N -0.220 108.092 108.800 -0.813 0.000 2.428 123 G HA2 0.479 4.441 3.960 0.003 0.000 0.305 123 G HA3 0.479 4.441 3.960 0.003 0.000 0.305 123 G C -1.595 172.896 174.900 -0.682 0.000 1.260 123 G CA -0.057 44.459 45.100 -0.973 0.000 0.853 123 G HN 1.024 nan 8.290 nan 0.000 0.480 124 T N -1.570 112.771 114.554 -0.354 0.000 2.829 124 T HA 0.728 5.079 4.350 0.003 0.000 0.280 124 T C -0.710 174.117 174.700 0.212 0.000 0.999 124 T CA -0.593 61.487 62.100 -0.033 0.000 0.983 124 T CB 1.898 70.769 68.868 0.005 0.000 0.968 124 T HN 0.948 nan 8.240 nan 0.000 0.446 125 L N 2.332 123.688 121.223 0.222 0.000 2.381 125 L HA 0.750 5.091 4.340 0.003 0.000 0.274 125 L C -0.728 176.251 176.870 0.181 0.000 0.988 125 L CA -0.275 54.708 54.840 0.238 0.000 0.824 125 L CB 2.133 44.355 42.059 0.272 0.000 1.263 125 L HN 0.954 nan 8.230 nan 0.000 0.410 126 T N 5.957 120.579 114.554 0.113 0.000 2.949 126 T HA 0.276 4.628 4.350 0.003 0.000 0.300 126 T C -1.035 173.685 174.700 0.034 0.000 0.988 126 T CA -0.557 61.598 62.100 0.092 0.000 0.993 126 T CB 0.901 69.811 68.868 0.071 0.000 0.984 126 T HN 0.542 nan 8.240 nan 0.000 0.442 127 L N 7.158 128.412 121.223 0.052 0.000 2.433 127 L HA 0.415 4.757 4.340 0.003 0.000 0.284 127 L C 0.723 177.607 176.870 0.024 0.000 1.120 127 L CA -0.163 54.685 54.840 0.013 0.000 0.879 127 L CB -0.375 41.712 42.059 0.047 0.000 1.232 127 L HN 0.846 nan 8.230 nan 0.000 0.454 128 K N 0.000 120.404 120.400 0.006 0.000 2.780 128 K HA 0.000 4.322 4.320 0.003 0.000 0.191 128 K CA 0.000 56.297 56.287 0.016 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543