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 1pkq_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GLPPKLLIYG DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcQN DHSYPLTFGA DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 1.688 122.275 120.570 0.028 0.000 2.662 2 I HA 0.330 4.500 4.170 0.000 0.000 0.291 2 I C 0.227 176.353 176.117 0.016 0.000 1.046 2 I CA -0.189 61.128 61.300 0.028 0.000 1.361 2 I CB 1.054 39.074 38.000 0.033 0.000 1.429 2 I HN 0.240 nan 8.210 nan 0.000 0.558 3 E N 5.150 125.364 120.200 0.023 0.000 2.224 3 E HA 0.512 4.862 4.350 0.000 0.000 0.265 3 E C -1.586 175.032 176.600 0.030 0.000 0.878 3 E CA -0.707 55.709 56.400 0.025 0.000 0.759 3 E CB 2.309 32.029 29.700 0.033 0.000 1.164 3 E HN 0.237 nan 8.360 nan 0.000 0.414 4 L N 1.930 123.168 121.223 0.025 0.000 2.317 4 L HA 0.404 4.744 4.340 0.000 0.000 0.281 4 L C 0.063 176.970 176.870 0.061 0.000 1.024 4 L CA -0.326 54.532 54.840 0.031 0.000 0.810 4 L CB 1.819 43.864 42.059 -0.024 0.000 1.240 4 L HN 0.449 nan 8.230 nan 0.000 0.427 5 T N 3.039 117.641 114.554 0.080 0.000 2.853 5 T HA 0.283 4.633 4.350 0.000 0.000 0.317 5 T C -0.087 174.686 174.700 0.122 0.000 1.059 5 T CA -0.531 61.625 62.100 0.093 0.000 0.954 5 T CB 0.235 69.152 68.868 0.082 0.000 0.994 5 T HN 0.362 nan 8.240 nan 0.000 0.479 6 Q N 2.358 122.242 119.800 0.140 0.000 2.352 6 Q HA 0.447 4.787 4.340 0.000 0.000 0.260 6 Q C -0.060 176.033 176.000 0.156 0.000 0.976 6 Q CA -0.000 55.913 55.803 0.184 0.000 0.881 6 Q CB 1.189 30.054 28.738 0.212 0.000 1.235 6 Q HN 0.859 nan 8.270 nan 0.000 0.419 7 S N 0.866 116.665 115.700 0.167 0.000 2.579 7 S HA 0.446 4.916 4.470 0.000 0.000 0.290 7 S C -3.006 171.662 174.600 0.112 0.000 1.123 7 S CA -1.295 56.979 58.200 0.122 0.000 0.894 7 S CB 1.417 64.676 63.200 0.099 0.000 1.095 7 S HN 0.223 nan 8.310 nan 0.000 0.450 8 P HA 0.215 nan 4.420 nan 0.000 0.271 8 P C 1.096 178.448 177.300 0.087 0.000 1.233 8 P CA -0.343 62.800 63.100 0.071 0.000 0.789 8 P CB 0.424 32.155 31.700 0.050 0.000 0.951 9 S N -0.740 115.008 115.700 0.079 0.000 2.515 9 S HA 0.052 4.522 4.470 0.000 0.000 0.231 9 S C 0.377 175.025 174.600 0.081 0.000 0.987 9 S CA 0.710 58.962 58.200 0.086 0.000 0.936 9 S CB -0.824 62.421 63.200 0.075 0.000 0.766 9 S HN 0.641 nan 8.310 nan 0.000 0.528 10 S N 0.133 115.875 115.700 0.070 0.000 2.675 10 S HA 0.552 5.022 4.470 0.000 0.000 0.297 10 S C -1.207 173.425 174.600 0.054 0.000 1.035 10 S CA -1.023 57.216 58.200 0.066 0.000 0.852 10 S CB 0.431 63.670 63.200 0.065 0.000 1.051 10 S HN 1.016 nan 8.310 nan 0.000 0.451 11 L N -0.488 120.764 121.223 0.049 0.000 2.469 11 L HA 1.092 5.432 4.340 0.000 0.000 0.256 11 L C -0.812 176.081 176.870 0.038 0.000 1.006 11 L CA -1.315 53.547 54.840 0.035 0.000 0.832 11 L CB 1.566 43.634 42.059 0.016 0.000 1.421 11 L HN 1.154 nan 8.230 nan 0.000 0.410 12 A N 1.667 124.509 122.820 0.037 0.000 2.343 12 A HA 0.890 5.210 4.320 0.000 0.000 0.316 12 A C -0.533 177.066 177.584 0.025 0.000 1.104 12 A CA -0.194 51.870 52.037 0.045 0.000 0.768 12 A CB 1.734 20.775 19.000 0.068 0.000 1.213 12 A HN 1.525 nan 8.150 nan 0.000 0.456 13 V N -0.244 119.678 119.914 0.014 0.000 3.160 13 V HA 0.908 5.028 4.120 0.000 0.000 0.310 13 V C -0.212 175.876 176.094 -0.011 0.000 1.181 13 V CA -0.562 61.734 62.300 -0.007 0.000 1.047 13 V CB 1.588 33.392 31.823 -0.033 0.000 1.068 13 V HN 0.857 nan 8.190 nan 0.000 0.441 14 S N 0.840 116.526 115.700 -0.023 0.000 2.690 14 S HA 0.841 5.312 4.470 0.000 0.000 0.291 14 S C 0.279 174.852 174.600 -0.045 0.000 1.138 14 S CA -0.084 58.096 58.200 -0.034 0.000 1.013 14 S CB 1.484 64.665 63.200 -0.032 0.000 1.053 14 S HN 1.684 nan 8.310 nan 0.000 0.539 15 A N 0.373 123.163 122.820 -0.051 0.000 2.548 15 A HA 0.488 4.808 4.320 0.000 0.000 0.247 15 A C 1.454 179.007 177.584 -0.051 0.000 1.067 15 A CA 0.486 52.492 52.037 -0.051 0.000 0.757 15 A CB -1.260 17.710 19.000 -0.050 0.000 0.996 15 A HN 1.784 nan 8.150 nan 0.000 0.504 16 G N 1.767 110.531 108.800 -0.060 0.000 2.234 16 G HA2 -0.193 3.767 3.960 0.000 0.000 0.235 16 G HA3 -0.193 3.767 3.960 0.000 0.000 0.235 16 G C 0.072 174.932 174.900 -0.067 0.000 0.997 16 G CA 0.324 45.388 45.100 -0.061 0.000 0.623 16 G HN 0.865 nan 8.290 nan 0.000 0.514 17 E N 0.918 121.078 120.200 -0.066 0.000 2.373 17 E HA 0.438 4.788 4.350 0.000 0.000 0.263 17 E C 0.289 176.835 176.600 -0.091 0.000 1.073 17 E CA -0.394 55.966 56.400 -0.067 0.000 0.894 17 E CB 1.078 30.746 29.700 -0.054 0.000 1.008 17 E HN 0.317 nan 8.360 nan 0.000 0.420 18 K N 1.623 121.970 120.400 -0.089 0.000 2.218 18 K HA 0.287 4.607 4.320 0.000 0.000 0.276 18 K C -0.913 175.618 176.600 -0.115 0.000 1.022 18 K CA -0.406 55.814 56.287 -0.111 0.000 0.946 18 K CB 1.126 33.570 32.500 -0.093 0.000 1.000 18 K HN 0.323 nan 8.250 nan 0.000 0.468 19 V N 1.780 121.601 119.914 -0.154 0.000 2.789 19 V HA 0.571 4.691 4.120 0.000 0.000 0.311 19 V C -1.395 174.593 176.094 -0.177 0.000 1.073 19 V CA -0.241 61.966 62.300 -0.155 0.000 0.921 19 V CB 2.234 33.946 31.823 -0.185 0.000 1.009 19 V HN 0.842 nan 8.190 nan 0.000 0.426 20 T N 7.867 122.338 114.554 -0.140 0.000 2.879 20 T HA 0.613 4.963 4.350 0.000 0.000 0.290 20 T C -0.556 174.078 174.700 -0.109 0.000 0.993 20 T CA -0.333 61.687 62.100 -0.133 0.000 0.975 20 T CB 1.209 70.030 68.868 -0.079 0.000 0.981 20 T HN 0.785 nan 8.240 nan 0.000 0.439 21 M N 2.364 121.873 119.600 -0.151 0.000 2.364 21 M HA 0.536 5.016 4.480 0.000 0.000 0.334 21 M C 0.161 176.538 176.300 0.128 0.000 1.107 21 M CA -0.800 54.468 55.300 -0.053 0.000 0.988 21 M CB 2.068 34.565 32.600 -0.171 0.000 1.673 21 M HN 0.533 nan 8.290 nan 0.000 0.441 22 S N 1.509 117.345 115.700 0.228 0.000 2.565 22 S HA 0.680 5.151 4.470 0.000 0.000 0.290 22 S C -1.194 173.643 174.600 0.395 0.000 1.150 22 S CA -0.524 57.852 58.200 0.294 0.000 1.058 22 S CB 1.465 64.768 63.200 0.173 0.000 1.032 22 S HN 0.929 nan 8.310 nan 0.000 0.510 23 c N 5.176 123.995 118.600 0.365 0.000 2.833 23 c HA 0.589 5.159 4.570 0.000 0.000 0.383 23 c C -1.557 172.680 174.090 0.244 0.000 1.058 23 c CA -0.597 55.869 56.329 0.229 0.000 1.259 23 c CB -0.088 42.419 42.510 -0.004 0.000 1.726 23 c HN 0.996 nan 8.230 nan 0.000 0.484 24 K N 4.241 124.746 120.400 0.176 0.000 2.483 24 K HA 0.444 4.764 4.320 0.000 0.000 0.256 24 K C -0.271 176.416 176.600 0.144 0.000 0.961 24 K CA -0.035 56.356 56.287 0.173 0.000 0.873 24 K CB 1.971 34.535 32.500 0.108 0.000 1.107 24 K HN 0.644 nan 8.250 nan 0.000 0.432 25 S N 1.154 116.974 115.700 0.201 0.000 2.565 25 S HA 0.014 4.484 4.470 0.000 0.000 0.276 25 S C 1.369 176.030 174.600 0.101 0.000 1.326 25 S CA -0.316 57.966 58.200 0.137 0.000 1.045 25 S CB 0.902 64.203 63.200 0.169 0.000 0.918 25 S HN 0.679 nan 8.310 nan 0.000 0.505 26 S N 3.378 119.119 115.700 0.068 0.000 2.489 26 S HA 0.123 4.593 4.470 0.000 0.000 0.228 26 S C 0.547 175.180 174.600 0.053 0.000 0.995 26 S CA 0.185 58.417 58.200 0.054 0.000 0.934 26 S CB -0.233 62.993 63.200 0.043 0.000 0.771 26 S HN 0.803 nan 8.310 nan 0.000 0.522 27 Q N 0.205 120.043 119.800 0.062 0.000 2.587 27 Q HA 0.511 4.851 4.340 0.000 0.000 0.293 27 Q C -1.134 174.904 176.000 0.063 0.000 1.083 27 Q CA -0.782 55.056 55.803 0.059 0.000 0.792 27 Q CB 1.824 30.600 28.738 0.064 0.000 1.484 27 Q HN 0.232 nan 8.270 nan 0.000 0.446 28 S N -0.070 115.656 115.700 0.042 0.000 2.565 28 S HA 0.381 4.851 4.470 0.000 0.000 0.276 28 S C 0.048 174.595 174.600 -0.089 0.000 1.326 28 S CA -0.097 58.115 58.200 0.021 0.000 1.045 28 S CB 0.261 63.467 63.200 0.009 0.000 0.918 28 S HN 0.548 nan 8.310 nan 0.000 0.505 29 L N 3.025 124.167 121.223 -0.134 0.000 3.569 29 L HA 0.442 4.782 4.340 0.000 0.000 0.178 29 L C 0.350 176.955 176.870 -0.442 0.000 1.286 29 L CA -0.607 53.964 54.840 -0.448 0.000 0.952 29 L CB -0.550 41.347 42.059 -0.270 0.000 1.540 29 L HN 0.562 nan 8.230 nan 0.000 0.661 30 K N 2.608 122.906 120.400 -0.169 0.000 2.450 30 K HA -0.182 4.138 4.320 0.000 0.000 0.248 30 K C -0.613 175.792 176.600 -0.324 0.000 1.056 30 K CA 0.486 56.623 56.287 -0.251 0.000 1.120 30 K CB -0.345 31.936 32.500 -0.364 0.000 0.717 30 K HN 0.297 nan 8.250 nan 0.000 0.433 31 N N 3.027 121.609 118.700 -0.197 0.000 2.415 31 N HA 0.029 4.769 4.740 0.000 0.000 0.246 31 N C -0.725 174.674 175.510 -0.186 0.000 1.078 31 N CA -0.033 52.933 53.050 -0.139 0.000 0.942 31 N CB 0.333 38.878 38.487 0.097 0.000 1.140 31 N HN 0.293 nan 8.380 nan 0.000 0.501 32 Y N 2.328 122.573 120.300 -0.092 0.000 2.530 32 Y HA 0.165 4.715 4.550 0.000 0.000 0.340 32 Y C 0.174 175.980 175.900 -0.156 0.000 1.247 32 Y CA -0.309 57.760 58.100 -0.052 0.000 1.727 32 Y CB -0.231 38.273 38.460 0.074 0.000 1.613 32 Y HN 0.397 nan 8.280 nan 0.000 0.464 33 L N 1.744 122.927 121.223 -0.066 0.000 2.370 33 L HA 0.947 5.287 4.340 0.000 0.000 0.266 33 L C -0.888 175.911 176.870 -0.118 0.000 1.002 33 L CA -0.728 53.953 54.840 -0.264 0.000 0.818 33 L CB 1.876 43.530 42.059 -0.675 0.000 1.325 33 L HN 0.304 nan 8.230 nan 0.000 0.418 34 A N 2.963 125.699 122.820 -0.141 0.000 2.435 34 A HA 0.765 5.085 4.320 0.000 0.000 0.304 34 A C -2.167 175.398 177.584 -0.032 0.000 1.064 34 A CA -0.426 51.603 52.037 -0.014 0.000 0.727 34 A CB 0.883 19.918 19.000 0.058 0.000 1.284 34 A HN 0.710 nan 8.150 nan 0.000 0.415 35 W N 0.916 122.248 121.300 0.053 0.000 2.471 35 W HA 0.638 5.298 4.660 0.000 0.000 0.318 35 W C -1.247 175.316 176.519 0.073 0.000 1.034 35 W CA 0.004 57.454 57.345 0.175 0.000 1.224 35 W CB 1.550 31.105 29.460 0.160 0.000 1.335 35 W HN 0.611 nan 8.180 nan 0.000 0.452 36 Y N 1.514 122.092 120.300 0.464 0.000 2.446 36 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 36 Y C 0.086 176.109 175.900 0.205 0.000 1.055 36 Y CA -1.408 56.874 58.100 0.302 0.000 1.101 36 Y CB 1.820 40.459 38.460 0.298 0.000 1.221 36 Y HN 0.301 nan 8.280 nan 0.000 0.460 37 Q N 2.748 122.636 119.800 0.148 0.000 2.307 37 Q HA 0.358 4.698 4.340 0.000 0.000 0.262 37 Q C -1.373 174.543 176.000 -0.141 0.000 0.961 37 Q CA -0.822 54.835 55.803 -0.244 0.000 0.882 37 Q CB 1.396 29.969 28.738 -0.275 0.000 1.264 37 Q HN 0.786 nan 8.270 nan 0.000 0.446 38 Q N 3.805 123.463 119.800 -0.237 0.000 2.347 38 Q HA 0.330 4.670 4.340 0.000 0.000 0.265 38 Q C -1.402 174.519 176.000 -0.131 0.000 1.024 38 Q CA -0.519 55.227 55.803 -0.095 0.000 0.731 38 Q CB 1.193 29.952 28.738 0.036 0.000 1.245 38 Q HN 0.498 nan 8.270 nan 0.000 0.472 39 K N 3.493 123.839 120.400 -0.089 0.000 2.126 39 K HA 0.389 4.710 4.320 0.000 0.000 0.257 39 K C -2.454 174.122 176.600 -0.040 0.000 1.007 39 K CA -1.778 54.468 56.287 -0.068 0.000 0.928 39 K CB 0.665 33.136 32.500 -0.049 0.000 1.013 39 K HN 0.408 nan 8.250 nan 0.000 0.473 40 P HA -0.024 nan 4.420 nan 0.000 0.263 40 P C 0.452 177.742 177.300 -0.016 0.000 1.195 40 P CA 0.839 63.927 63.100 -0.019 0.000 0.762 40 P CB 0.682 32.371 31.700 -0.018 0.000 0.799 41 G N 1.877 110.669 108.800 -0.012 0.000 2.383 41 G HA2 -0.212 3.749 3.960 0.000 0.000 0.229 41 G HA3 -0.212 3.749 3.960 0.000 0.000 0.229 41 G C -0.019 174.872 174.900 -0.015 0.000 1.089 41 G CA 0.156 45.248 45.100 -0.014 0.000 0.640 41 G HN 0.514 nan 8.290 nan 0.000 0.510 42 L N -0.175 121.039 121.223 -0.015 0.000 2.397 42 L HA 0.835 5.175 4.340 0.000 0.000 0.266 42 L C -1.877 174.985 176.870 -0.013 0.000 1.040 42 L CA -2.300 52.532 54.840 -0.014 0.000 0.800 42 L CB -1.391 40.660 42.059 -0.012 0.000 1.324 42 L HN 0.002 nan 8.230 nan 0.000 0.469 43 P HA 0.380 nan 4.420 nan 0.000 0.286 43 P C -2.586 174.721 177.300 0.012 0.000 1.293 43 P CA -1.028 62.064 63.100 -0.013 0.000 0.770 43 P CB -0.584 31.110 31.700 -0.011 0.000 1.206 44 P HA 0.258 nan 4.420 nan 0.000 0.278 44 P C -0.687 176.723 177.300 0.183 0.000 1.238 44 P CA -0.122 63.047 63.100 0.114 0.000 0.794 44 P CB 0.541 32.280 31.700 0.066 0.000 0.955 45 K N 2.404 122.911 120.400 0.179 0.000 2.164 45 K HA 0.475 4.795 4.320 0.000 0.000 0.258 45 K C -1.069 175.601 176.600 0.116 0.000 0.951 45 K CA -0.915 55.437 56.287 0.109 0.000 0.844 45 K CB 0.748 33.251 32.500 0.006 0.000 1.099 45 K HN 0.269 nan 8.250 nan 0.000 0.435 46 L N 6.139 127.353 121.223 -0.015 0.000 2.257 46 L HA 0.242 4.582 4.340 0.000 0.000 0.290 46 L C -0.062 176.721 176.870 -0.145 0.000 1.044 46 L CA 0.188 54.872 54.840 -0.259 0.000 0.810 46 L CB 0.746 42.642 42.059 -0.271 0.000 1.193 46 L HN 0.838 nan 8.230 nan 0.000 0.425 47 L N 5.552 126.703 121.223 -0.120 0.000 2.262 47 L HA 0.301 4.641 4.340 0.000 0.000 0.197 47 L C 0.342 177.227 176.870 0.025 0.000 1.073 47 L CA 0.309 55.097 54.840 -0.086 0.000 0.800 47 L CB -0.074 41.907 42.059 -0.129 0.000 0.987 47 L HN 0.604 nan 8.230 nan 0.000 0.470 48 I N -2.467 118.170 120.570 0.112 0.000 2.656 48 I HA 0.440 4.610 4.170 0.000 0.000 0.292 48 I C -1.278 174.979 176.117 0.233 0.000 1.144 48 I CA -1.013 60.390 61.300 0.171 0.000 1.038 48 I CB 2.181 40.288 38.000 0.177 0.000 1.244 48 I HN -0.048 nan 8.210 nan 0.000 0.420 49 Y N 1.974 122.302 120.300 0.047 0.000 2.598 49 Y HA 0.851 5.401 4.550 0.000 0.000 0.340 49 Y C 0.779 176.734 175.900 0.091 0.000 1.038 49 Y CA -1.329 56.803 58.100 0.053 0.000 1.100 49 Y CB 0.989 39.473 38.460 0.040 0.000 1.281 49 Y HN 1.019 nan 8.280 nan 0.000 0.488 50 G N 0.270 109.203 108.800 0.221 0.000 2.221 50 G HA2 0.066 4.026 3.960 0.000 0.000 0.265 50 G HA3 0.066 4.026 3.960 0.000 0.000 0.265 50 G C 0.956 175.852 174.900 -0.007 0.000 1.041 50 G CA 1.282 46.427 45.100 0.074 0.000 0.807 50 G HN 2.286 nan 8.290 nan 0.000 0.502 51 A N -2.452 120.384 122.820 0.027 0.000 4.320 51 A HA 0.014 4.335 4.320 0.000 0.000 0.253 51 A C 1.732 179.409 177.584 0.154 0.000 0.699 51 A CA 2.861 54.947 52.037 0.080 0.000 1.188 51 A CB -1.779 17.287 19.000 0.111 0.000 1.126 51 A HN 2.603 nan 8.150 nan 0.000 0.699 52 S N -2.156 113.572 115.700 0.048 0.000 2.787 52 S HA 0.568 5.038 4.470 0.000 0.000 0.140 52 S C -0.528 174.026 174.600 -0.076 0.000 1.240 52 S CA 0.574 58.791 58.200 0.028 0.000 1.163 52 S CB 0.212 63.439 63.200 0.045 0.000 1.652 52 S HN 1.291 nan 8.310 nan 0.000 0.443 53 T N 1.975 116.429 114.554 -0.166 0.000 3.071 53 T HA 0.469 4.820 4.350 0.000 0.000 0.311 53 T C -0.649 173.911 174.700 -0.233 0.000 1.042 53 T CA -0.700 61.215 62.100 -0.308 0.000 1.028 53 T CB 1.526 69.972 68.868 -0.702 0.000 1.068 53 T HN 0.420 nan 8.240 nan 0.000 0.451 54 R N 1.745 122.192 120.500 -0.090 0.000 2.308 54 R HA 0.380 4.720 4.340 0.000 0.000 0.305 54 R C 0.254 176.613 176.300 0.098 0.000 1.053 54 R CA -0.717 55.392 56.100 0.015 0.000 0.957 54 R CB 1.033 31.351 30.300 0.030 0.000 1.022 54 R HN 0.582 nan 8.270 nan 0.000 0.461 55 E N 1.385 121.676 120.200 0.152 0.000 2.408 55 E HA 0.016 4.366 4.350 0.000 0.000 0.259 55 E C -0.630 176.024 176.600 0.089 0.000 1.110 55 E CA 0.127 56.634 56.400 0.179 0.000 0.929 55 E CB 0.721 30.475 29.700 0.090 0.000 0.971 55 E HN 0.415 nan 8.360 nan 0.000 0.438 56 S N 1.551 117.296 115.700 0.077 0.000 2.558 56 S HA 0.322 4.792 4.470 0.000 0.000 0.287 56 S C 1.254 175.870 174.600 0.027 0.000 1.321 56 S CA 0.313 58.541 58.200 0.047 0.000 1.048 56 S CB 0.241 63.463 63.200 0.035 0.000 0.844 56 S HN 0.921 nan 8.310 nan 0.000 0.512 57 G N 0.931 109.745 108.800 0.025 0.000 2.507 57 G HA2 -0.324 3.636 3.960 0.000 0.000 0.240 57 G HA3 -0.324 3.636 3.960 0.000 0.000 0.240 57 G C 0.275 175.184 174.900 0.016 0.000 1.119 57 G CA 0.156 45.267 45.100 0.018 0.000 0.664 57 G HN 0.934 nan 8.290 nan 0.000 0.516 58 V N 3.807 123.720 119.914 -0.002 0.000 2.584 58 V HA 0.256 4.376 4.120 0.000 0.000 0.303 58 V C -1.117 175.014 176.094 0.061 0.000 1.035 58 V CA -0.116 62.167 62.300 -0.028 0.000 1.172 58 V CB 0.457 32.222 31.823 -0.097 0.000 0.896 58 V HN 0.314 nan 8.190 nan 0.000 0.486 59 P HA 0.051 nan 4.420 nan 0.000 0.264 59 P C 0.260 177.703 177.300 0.239 0.000 1.183 59 P CA -0.084 63.139 63.100 0.204 0.000 0.763 59 P CB 0.379 32.246 31.700 0.278 0.000 0.807 60 D N 3.175 123.651 120.400 0.127 0.000 2.351 60 D HA -0.170 4.471 4.640 0.000 0.000 0.216 60 D C 1.436 177.772 176.300 0.059 0.000 0.968 60 D CA 0.810 54.862 54.000 0.088 0.000 0.899 60 D CB -0.552 40.273 40.800 0.042 0.000 0.907 60 D HN 0.527 nan 8.370 nan 0.000 0.514 61 R N -0.126 120.395 120.500 0.034 0.000 2.285 61 R HA 0.002 4.342 4.340 0.000 0.000 0.213 61 R C 0.063 176.228 176.300 -0.225 0.000 1.068 61 R CA 0.247 56.276 56.100 -0.119 0.000 1.004 61 R CB -0.560 29.619 30.300 -0.203 0.000 0.873 61 R HN 0.020 nan 8.270 nan 0.000 0.467 62 F N 2.001 121.920 119.950 -0.052 0.000 2.411 62 F HA 0.311 4.838 4.527 0.000 0.000 0.350 62 F C 0.001 175.753 175.800 -0.080 0.000 1.114 62 F CA -0.087 57.866 58.000 -0.077 0.000 1.135 62 F CB 1.817 40.791 39.000 -0.044 0.000 1.120 62 F HN -0.047 nan 8.300 nan 0.000 0.495 63 T N 0.665 115.245 114.554 0.043 0.000 3.032 63 T HA 0.646 4.996 4.350 0.000 0.000 0.312 63 T C -0.414 174.259 174.700 -0.044 0.000 1.078 63 T CA -1.063 61.041 62.100 0.006 0.000 1.028 63 T CB 1.584 70.440 68.868 -0.021 0.000 1.091 63 T HN 0.799 nan 8.240 nan 0.000 0.457 64 G N 1.274 110.078 108.800 0.008 0.000 2.574 64 G HA2 0.601 4.561 3.960 0.000 0.000 0.306 64 G HA3 0.601 4.561 3.960 0.000 0.000 0.306 64 G C -0.280 174.703 174.900 0.138 0.000 1.334 64 G CA -0.626 44.507 45.100 0.055 0.000 0.954 64 G HN 0.990 nan 8.290 nan 0.000 0.500 65 S N 1.288 117.079 115.700 0.152 0.000 2.759 65 S HA 0.996 5.466 4.470 0.000 0.000 0.310 65 S C 0.283 175.023 174.600 0.233 0.000 1.123 65 S CA -0.049 58.239 58.200 0.146 0.000 0.959 65 S CB 2.072 65.313 63.200 0.067 0.000 1.172 65 S HN 2.374 nan 8.310 nan 0.000 0.539 66 G N -0.369 108.521 108.800 0.150 0.000 2.371 66 G HA2 0.467 4.427 3.960 0.000 0.000 0.663 66 G HA3 0.467 4.427 3.960 0.000 0.000 0.663 66 G C -0.511 174.417 174.900 0.046 0.000 1.311 66 G CA 0.194 45.328 45.100 0.056 0.000 0.985 66 G HN 2.441 nan 8.290 nan 0.000 0.566 67 S N -2.123 113.365 115.700 -0.353 0.000 2.683 67 S HA 0.839 5.309 4.470 0.000 0.000 0.264 67 S C 1.365 175.697 174.600 -0.447 0.000 1.066 67 S CA 0.728 58.850 58.200 -0.131 0.000 0.846 67 S CB 0.802 63.982 63.200 -0.033 0.000 1.114 67 S HN 3.179 nan 8.310 nan 0.000 0.476 68 G N 1.361 110.085 108.800 -0.127 0.000 2.677 68 G HA2 -0.331 3.629 3.960 0.000 0.000 0.321 68 G HA3 -0.331 3.629 3.960 0.000 0.000 0.321 68 G C 0.912 175.747 174.900 -0.109 0.000 1.181 68 G CA 2.119 47.146 45.100 -0.121 0.000 0.965 68 G HN 2.344 nan 8.290 nan 0.000 0.548 69 T N -2.807 111.571 114.554 -0.293 0.000 2.969 69 T HA 0.361 4.711 4.350 0.000 0.000 0.258 69 T C 0.209 174.697 174.700 -0.353 0.000 0.962 69 T CA 0.891 62.934 62.100 -0.094 0.000 0.903 69 T CB 0.712 69.590 68.868 0.015 0.000 1.177 69 T HN 0.482 nan 8.240 nan 0.000 0.511 70 D N 1.316 121.288 120.400 -0.714 0.000 2.232 70 D HA 0.557 5.197 4.640 0.000 0.000 0.242 70 D C -1.150 174.615 176.300 -0.891 0.000 1.093 70 D CA -0.093 53.599 54.000 -0.514 0.000 0.845 70 D CB 1.207 41.858 40.800 -0.247 0.000 1.124 70 D HN 0.244 nan 8.370 nan 0.000 0.467 71 F N -0.101 119.914 119.950 0.108 0.000 2.640 71 F HA 0.498 5.025 4.527 0.000 0.000 0.324 71 F C 0.362 176.329 175.800 0.279 0.000 1.077 71 F CA -0.803 57.305 58.000 0.179 0.000 0.965 71 F CB 2.210 41.317 39.000 0.179 0.000 1.351 71 F HN 0.064 nan 8.300 nan 0.000 0.487 72 T N -0.038 114.820 114.554 0.507 0.000 3.193 72 T HA 0.541 4.891 4.350 0.000 0.000 0.332 72 T C -1.901 172.845 174.700 0.076 0.000 1.208 72 T CA -0.633 61.667 62.100 0.333 0.000 1.080 72 T CB 1.411 70.362 68.868 0.139 0.000 1.180 72 T HN 0.619 nan 8.240 nan 0.000 0.469 73 L N 2.491 123.499 121.223 -0.358 0.000 2.275 73 L HA 0.775 5.115 4.340 0.000 0.000 0.288 73 L C -0.441 176.171 176.870 -0.430 0.000 1.046 73 L CA 0.335 54.721 54.840 -0.757 0.000 0.805 73 L CB 1.349 42.362 42.059 -1.743 0.000 1.193 73 L HN 0.978 nan 8.230 nan 0.000 0.426 74 T N 6.509 120.882 114.554 -0.301 0.000 2.841 74 T HA 0.565 4.915 4.350 0.000 0.000 0.285 74 T C -0.244 174.285 174.700 -0.286 0.000 0.991 74 T CA -0.143 61.809 62.100 -0.246 0.000 0.966 74 T CB 0.920 69.694 68.868 -0.156 0.000 0.962 74 T HN 0.418 nan 8.240 nan 0.000 0.438 75 I N 3.364 123.725 120.570 -0.348 0.000 2.337 75 I HA 0.153 4.323 4.170 0.000 0.000 0.285 75 I C 1.763 177.692 176.117 -0.313 0.000 1.041 75 I CA -0.468 60.550 61.300 -0.470 0.000 1.199 75 I CB 1.385 39.035 38.000 -0.584 0.000 1.370 75 I HN 0.798 nan 8.210 nan 0.000 0.470 76 S N 3.475 119.020 115.700 -0.259 0.000 2.389 76 S HA -0.201 4.269 4.470 0.000 0.000 0.229 76 S C 1.076 175.580 174.600 -0.159 0.000 1.048 76 S CA 1.176 59.274 58.200 -0.171 0.000 1.117 76 S CB -0.172 62.946 63.200 -0.135 0.000 1.020 76 S HN 0.564 nan 8.310 nan 0.000 0.430 77 S N 0.811 116.406 115.700 -0.175 0.000 2.664 77 S HA 0.529 5.000 4.470 0.000 0.000 0.262 77 S C -0.494 174.010 174.600 -0.160 0.000 1.229 77 S CA -0.716 57.401 58.200 -0.138 0.000 1.151 77 S CB 0.909 64.050 63.200 -0.098 0.000 1.054 77 S HN 0.437 nan 8.310 nan 0.000 0.483 78 V N 4.002 123.819 119.914 -0.161 0.000 3.083 78 V HA 0.067 4.187 4.120 0.000 0.000 0.303 78 V C 0.324 176.361 176.094 -0.095 0.000 1.151 78 V CA 1.014 63.225 62.300 -0.149 0.000 1.275 78 V CB 1.256 33.010 31.823 -0.115 0.000 0.950 78 V HN 0.857 nan 8.190 nan 0.000 0.506 79 Q N 1.567 121.328 119.800 -0.065 0.000 2.458 79 Q HA 0.697 5.037 4.340 0.000 0.000 0.282 79 Q C 0.527 176.524 176.000 -0.006 0.000 1.106 79 Q CA 0.160 55.947 55.803 -0.026 0.000 0.814 79 Q CB 1.868 30.608 28.738 0.003 0.000 1.425 79 Q HN 0.716 nan 8.270 nan 0.000 0.437 80 A N 1.146 123.960 122.820 -0.009 0.000 1.898 80 A HA -0.178 4.142 4.320 0.000 0.000 0.216 80 A C 1.266 178.855 177.584 0.008 0.000 1.181 80 A CA 1.905 53.934 52.037 -0.013 0.000 0.620 80 A CB -0.599 18.384 19.000 -0.028 0.000 0.819 80 A HN 0.818 nan 8.150 nan 0.000 0.442 81 E N -0.171 120.043 120.200 0.024 0.000 2.338 81 E HA -0.172 4.178 4.350 0.000 0.000 0.197 81 E C 0.336 176.988 176.600 0.087 0.000 1.007 81 E CA 1.001 57.427 56.400 0.043 0.000 0.849 81 E CB -0.368 29.360 29.700 0.048 0.000 0.774 81 E HN 0.426 nan 8.360 nan 0.000 0.506 82 D N 1.006 121.477 120.400 0.118 0.000 2.378 82 D HA -0.015 4.625 4.640 0.000 0.000 0.227 82 D C 0.395 176.825 176.300 0.217 0.000 1.012 82 D CA 0.203 54.337 54.000 0.224 0.000 0.905 82 D CB -0.123 40.787 40.800 0.182 0.000 0.895 82 D HN 0.185 nan 8.370 nan 0.000 0.532 83 L N 0.598 121.888 121.223 0.111 0.000 2.513 83 L HA 0.353 4.693 4.340 0.000 0.000 0.272 83 L C -0.058 176.842 176.870 0.050 0.000 1.187 83 L CA 0.122 55.013 54.840 0.085 0.000 0.895 83 L CB -0.092 41.983 42.059 0.025 0.000 1.147 83 L HN 0.042 nan 8.230 nan 0.000 0.483 84 A N 3.514 126.362 122.820 0.047 0.000 2.351 84 A HA 0.574 4.895 4.320 0.000 0.000 0.296 84 A C -1.606 175.895 177.584 -0.138 0.000 1.028 84 A CA -0.264 51.712 52.037 -0.101 0.000 0.575 84 A CB 0.056 18.910 19.000 -0.244 0.000 1.461 84 A HN 0.524 nan 8.150 nan 0.000 0.589 85 V N 0.499 120.236 119.914 -0.295 0.000 2.483 85 V HA 0.572 4.692 4.120 0.000 0.000 0.295 85 V C -1.387 174.389 176.094 -0.529 0.000 1.035 85 V CA -0.201 61.905 62.300 -0.323 0.000 0.896 85 V CB 1.142 32.707 31.823 -0.429 0.000 0.986 85 V HN 0.659 nan 8.190 nan 0.000 0.447 86 Y N 4.109 124.290 120.300 -0.199 0.000 2.334 86 Y HA 0.615 5.165 4.550 0.000 0.000 0.336 86 Y C -0.466 175.494 175.900 0.100 0.000 0.960 86 Y CA -0.677 57.435 58.100 0.020 0.000 1.164 86 Y CB 1.105 39.665 38.460 0.168 0.000 1.155 86 Y HN 0.514 nan 8.280 nan 0.000 0.478 87 Y N 1.971 122.552 120.300 0.468 0.000 2.420 87 Y HA 0.577 5.128 4.550 0.000 0.000 0.334 87 Y C 0.346 176.477 175.900 0.384 0.000 1.094 87 Y CA -1.700 56.622 58.100 0.369 0.000 1.126 87 Y CB 1.264 39.865 38.460 0.235 0.000 1.217 87 Y HN 0.692 nan 8.280 nan 0.000 0.462 88 c N 2.070 120.810 118.600 0.233 0.000 2.454 88 c HA 0.832 5.402 4.570 0.000 0.000 0.336 88 c C -0.783 173.239 174.090 -0.114 0.000 1.189 88 c CA -0.715 55.442 56.329 -0.286 0.000 1.877 88 c CB 1.435 43.335 42.510 -1.017 0.000 2.348 88 c HN 0.874 nan 8.230 nan 0.000 0.508 89 Q N 2.536 122.211 119.800 -0.209 0.000 2.268 89 Q HA 0.254 4.594 4.340 0.000 0.000 0.266 89 Q C -1.205 174.612 176.000 -0.305 0.000 1.006 89 Q CA -0.197 55.417 55.803 -0.315 0.000 0.824 89 Q CB 1.690 30.084 28.738 -0.572 0.000 1.306 89 Q HN 0.987 nan 8.270 nan 0.000 0.424 90 N N 2.639 121.166 118.700 -0.287 0.000 2.423 90 N HA -0.085 4.655 4.740 0.000 0.000 0.275 90 N C -0.586 174.832 175.510 -0.153 0.000 1.283 90 N CA 0.627 53.573 53.050 -0.173 0.000 0.932 90 N CB 0.561 38.986 38.487 -0.103 0.000 1.185 90 N HN 0.597 nan 8.380 nan 0.000 0.483 91 D N 1.349 121.710 120.400 -0.065 0.000 2.643 91 D HA 0.043 4.683 4.640 0.000 0.000 0.244 91 D C 0.358 176.668 176.300 0.017 0.000 1.257 91 D CA 0.024 53.997 54.000 -0.045 0.000 0.831 91 D CB -0.076 40.713 40.800 -0.018 0.000 1.043 91 D HN 0.754 nan 8.370 nan 0.000 0.488 92 H N -2.191 116.863 119.070 -0.026 0.000 3.207 92 H HA 0.342 4.898 4.556 0.000 0.000 0.237 92 H C -0.659 174.673 175.328 0.007 0.000 0.959 92 H CA -0.075 55.982 56.048 0.015 0.000 1.091 92 H CB 0.678 30.572 29.762 0.220 0.000 1.447 92 H HN -0.057 nan 8.280 nan 0.000 0.477 93 S N 1.404 117.138 115.700 0.057 0.000 2.500 93 S HA 0.445 4.915 4.470 0.000 0.000 0.301 93 S C -1.430 173.267 174.600 0.162 0.000 1.092 93 S CA -0.531 57.635 58.200 -0.057 0.000 1.030 93 S CB 1.208 64.450 63.200 0.070 0.000 1.031 93 S HN 0.181 nan 8.310 nan 0.000 0.483 94 Y N 3.883 124.123 120.300 -0.100 0.000 2.346 94 Y HA 0.343 4.893 4.550 0.000 0.000 0.330 94 Y C -1.466 174.406 175.900 -0.047 0.000 1.178 94 Y CA -2.663 55.394 58.100 -0.072 0.000 1.331 94 Y CB -0.225 38.193 38.460 -0.070 0.000 1.253 94 Y HN 0.419 nan 8.280 nan 0.000 0.529 95 P HA 0.258 nan 4.420 nan 0.000 0.285 95 P C -0.599 176.672 177.300 -0.048 0.000 1.259 95 P CA -0.416 62.661 63.100 -0.037 0.000 0.794 95 P CB 1.181 32.850 31.700 -0.052 0.000 0.940 96 L N 2.379 123.522 121.223 -0.135 0.000 2.506 96 L HA 0.173 4.513 4.340 0.000 0.000 0.281 96 L C 1.128 177.892 176.870 -0.176 0.000 1.228 96 L CA 0.785 55.529 54.840 -0.161 0.000 0.850 96 L CB -0.079 41.840 42.059 -0.234 0.000 1.110 96 L HN 0.635 nan 8.230 nan 0.000 0.496 97 T N -0.828 113.568 114.554 -0.263 0.000 2.956 97 T HA 0.611 4.961 4.350 0.000 0.000 0.312 97 T C -0.770 173.732 174.700 -0.331 0.000 1.151 97 T CA -0.782 61.213 62.100 -0.176 0.000 1.024 97 T CB 1.257 70.086 68.868 -0.065 0.000 1.140 97 T HN 0.149 nan 8.240 nan 0.000 0.473 98 F N 0.795 120.671 119.950 -0.123 0.000 2.483 98 F HA 0.763 5.290 4.527 0.000 0.000 0.329 98 F C 1.326 177.080 175.800 -0.076 0.000 1.064 98 F CA -0.452 57.466 58.000 -0.136 0.000 0.986 98 F CB 1.375 40.215 39.000 -0.267 0.000 1.218 98 F HN 1.015 nan 8.300 nan 0.000 0.484 99 G N -0.150 108.759 108.800 0.181 0.000 2.621 99 G HA2 0.423 4.383 3.960 0.000 0.000 0.271 99 G HA3 0.423 4.383 3.960 0.000 0.000 0.271 99 G C 0.523 175.567 174.900 0.240 0.000 1.236 99 G CA -0.186 45.014 45.100 0.167 0.000 0.958 99 G HN 0.867 nan 8.290 nan 0.000 0.512 100 A N -1.214 121.739 122.820 0.222 0.000 2.206 100 A HA 0.519 4.839 4.320 0.000 0.000 0.211 100 A C 1.515 179.325 177.584 0.376 0.000 1.158 100 A CA 1.416 53.597 52.037 0.240 0.000 0.761 100 A CB -0.987 18.108 19.000 0.158 0.000 0.801 100 A HN 2.558 nan 8.150 nan 0.000 0.473 101 G N -2.297 106.756 108.800 0.421 0.000 2.712 101 G HA2 0.042 4.002 3.960 0.000 0.000 0.686 101 G HA3 0.042 4.002 3.960 0.000 0.000 0.686 101 G C -0.412 174.584 174.900 0.159 0.000 1.321 101 G CA -0.287 44.959 45.100 0.243 0.000 0.813 101 G HN 0.699 nan 8.290 nan 0.000 0.599 102 T N 1.301 115.938 114.554 0.138 0.000 2.906 102 T HA 0.489 4.839 4.350 0.000 0.000 0.302 102 T C 0.263 175.046 174.700 0.137 0.000 1.002 102 T CA -0.478 61.713 62.100 0.152 0.000 0.988 102 T CB 1.310 70.291 68.868 0.189 0.000 0.972 102 T HN 0.771 nan 8.240 nan 0.000 0.447 103 K N 3.399 123.854 120.400 0.091 0.000 2.276 103 K HA 0.460 4.780 4.320 0.000 0.000 0.283 103 K C -0.693 175.977 176.600 0.117 0.000 1.044 103 K CA -0.662 55.677 56.287 0.087 0.000 0.944 103 K CB 0.415 32.949 32.500 0.056 0.000 1.012 103 K HN 0.327 nan 8.250 nan 0.000 0.472 104 L N 4.848 126.167 121.223 0.160 0.000 2.313 104 L HA 0.304 4.644 4.340 0.000 0.000 0.273 104 L C -1.080 175.854 176.870 0.106 0.000 1.028 104 L CA 0.076 54.997 54.840 0.135 0.000 0.871 104 L CB 0.969 43.140 42.059 0.187 0.000 1.242 104 L HN 0.701 nan 8.230 nan 0.000 0.434 105 E N 4.037 124.288 120.200 0.084 0.000 2.266 105 E HA 0.377 4.727 4.350 0.000 0.000 0.277 105 E C -0.811 175.836 176.600 0.078 0.000 1.018 105 E CA -0.764 55.688 56.400 0.086 0.000 0.840 105 E CB 1.860 31.624 29.700 0.108 0.000 1.082 105 E HN 0.384 nan 8.360 nan 0.000 0.395 106 I N 2.869 123.481 120.570 0.070 0.000 2.428 106 I HA 0.132 4.302 4.170 0.000 0.000 0.296 106 I C 0.202 176.369 176.117 0.083 0.000 0.985 106 I CA -0.316 61.010 61.300 0.044 0.000 1.260 106 I CB 1.001 38.998 38.000 -0.004 0.000 1.389 106 I HN 0.378 nan 8.210 nan 0.000 0.484 107 K N 6.384 126.815 120.400 0.052 0.000 2.156 107 K HA 0.926 5.246 4.320 0.000 0.000 0.250 107 K C -0.545 175.978 176.600 -0.128 0.000 0.955 107 K CA -0.900 55.438 56.287 0.084 0.000 0.855 107 K CB 2.260 34.833 32.500 0.120 0.000 1.101 107 K HN 0.749 nan 8.250 nan 0.000 0.434 108 R N -0.573 119.688 120.500 -0.398 0.000 3.278 108 R HA 0.392 4.732 4.340 0.000 0.000 0.256 108 R C -0.864 175.218 176.300 -0.363 0.000 1.230 108 R CA -0.959 54.868 56.100 -0.455 0.000 1.006 108 R CB 0.079 30.009 30.300 -0.616 0.000 1.440 108 R HN 0.711 nan 8.270 nan 0.000 0.449 109 T N -0.647 113.750 114.554 -0.261 0.000 2.902 109 T HA 0.492 4.842 4.350 0.000 0.000 0.280 109 T C 0.376 175.129 174.700 0.089 0.000 0.992 109 T CA -0.866 61.208 62.100 -0.044 0.000 1.015 109 T CB 1.461 70.317 68.868 -0.019 0.000 1.044 109 T HN 0.264 nan 8.240 nan 0.000 0.520 110 V N 1.298 121.347 119.914 0.225 0.000 2.686 110 V HA 0.587 4.707 4.120 0.000 0.000 0.295 110 V C 0.572 176.831 176.094 0.274 0.000 1.055 110 V CA -0.228 62.284 62.300 0.353 0.000 1.050 110 V CB 0.404 32.373 31.823 0.243 0.000 0.984 110 V HN 1.276 nan 8.190 nan 0.000 0.482 111 A N 3.693 126.732 122.820 0.364 0.000 2.566 111 A HA 0.957 5.277 4.320 0.000 0.000 0.292 111 A C -0.424 177.290 177.584 0.217 0.000 1.112 111 A CA -0.272 51.911 52.037 0.243 0.000 0.707 111 A CB 1.753 20.869 19.000 0.194 0.000 1.302 111 A HN 1.263 nan 8.150 nan 0.000 0.409 112 A N 0.825 123.707 122.820 0.103 0.000 2.306 112 A HA 0.854 5.174 4.320 0.000 0.000 0.330 112 A C -2.817 174.729 177.584 -0.065 0.000 1.146 112 A CA -1.810 50.218 52.037 -0.016 0.000 0.827 112 A CB 0.204 19.213 19.000 0.016 0.000 1.178 112 A HN 0.496 nan 8.150 nan 0.000 0.490 113 P HA 0.210 nan 4.420 nan 0.000 0.276 113 P C -0.504 176.696 177.300 -0.166 0.000 1.235 113 P CA 0.139 63.140 63.100 -0.165 0.000 0.772 113 P CB 0.932 32.389 31.700 -0.404 0.000 0.871 114 S N 2.433 118.047 115.700 -0.144 0.000 3.036 114 S HA 0.166 4.636 4.470 0.000 0.000 0.301 114 S C 0.271 174.479 174.600 -0.653 0.000 1.205 114 S CA -0.504 57.479 58.200 -0.361 0.000 0.999 114 S CB -0.504 62.578 63.200 -0.197 0.000 1.337 114 S HN 0.156 nan 8.310 nan 0.000 0.515 115 V N 4.937 124.512 119.914 -0.564 0.000 2.585 115 V HA 0.263 4.383 4.120 0.000 0.000 0.296 115 V C -0.330 175.363 176.094 -0.668 0.000 1.035 115 V CA 0.273 62.290 62.300 -0.471 0.000 1.084 115 V CB -0.360 31.288 31.823 -0.292 0.000 0.953 115 V HN 0.569 nan 8.190 nan 0.000 0.483 116 F N 4.498 124.411 119.950 -0.061 0.000 2.561 116 F HA 0.613 5.140 4.527 0.000 0.000 0.313 116 F C -0.204 175.454 175.800 -0.236 0.000 1.126 116 F CA -0.772 57.125 58.000 -0.170 0.000 0.918 116 F CB 1.744 40.660 39.000 -0.140 0.000 1.199 116 F HN 0.319 nan 8.300 nan 0.000 0.444 117 I N 3.240 123.712 120.570 -0.163 0.000 2.530 117 I HA 0.607 4.777 4.170 0.000 0.000 0.297 117 I C -1.678 174.182 176.117 -0.428 0.000 1.011 117 I CA -0.672 60.565 61.300 -0.106 0.000 1.107 117 I CB 1.281 39.334 38.000 0.088 0.000 1.285 117 I HN 0.419 nan 8.210 nan 0.000 0.436 118 F N 7.073 127.066 119.950 0.071 0.000 2.493 118 F HA 0.566 5.093 4.527 0.000 0.000 0.329 118 F C -2.376 173.285 175.800 -0.231 0.000 1.126 118 F CA -2.224 55.728 58.000 -0.079 0.000 0.937 118 F CB 1.570 40.549 39.000 -0.034 0.000 1.146 118 F HN 0.237 nan 8.300 nan 0.000 0.442 119 P HA 0.326 nan 4.420 nan 0.000 0.288 119 P C -2.556 174.578 177.300 -0.277 0.000 1.267 119 P CA -1.496 61.224 63.100 -0.633 0.000 0.815 119 P CB 0.533 31.584 31.700 -1.082 0.000 0.989 120 P HA -0.022 nan 4.420 nan 0.000 0.264 120 P C -0.381 176.822 177.300 -0.162 0.000 1.179 120 P CA 0.416 63.342 63.100 -0.290 0.000 0.763 120 P CB 0.063 31.436 31.700 -0.544 0.000 0.806 121 S N 1.438 117.067 115.700 -0.118 0.000 2.448 121 S HA 0.121 4.591 4.470 0.000 0.000 0.279 121 S C 0.636 175.211 174.600 -0.041 0.000 1.195 121 S CA -0.593 57.567 58.200 -0.067 0.000 1.051 121 S CB 0.452 63.613 63.200 -0.065 0.000 0.948 121 S HN 0.344 nan 8.310 nan 0.000 0.493 122 D N 2.693 123.088 120.400 -0.008 0.000 2.978 122 D HA -0.334 4.306 4.640 0.000 0.000 0.235 122 D C 1.612 177.915 176.300 0.004 0.000 1.081 122 D CA 2.404 56.414 54.000 0.016 0.000 0.925 122 D CB -0.506 40.306 40.800 0.019 0.000 1.070 122 D HN 0.911 nan 8.370 nan 0.000 0.494 123 E N 0.009 120.205 120.200 -0.006 0.000 2.197 123 E HA -0.374 3.976 4.350 0.000 0.000 0.205 123 E C 2.029 178.619 176.600 -0.016 0.000 1.029 123 E CA 1.881 58.275 56.400 -0.010 0.000 0.828 123 E CB -0.125 29.565 29.700 -0.017 0.000 0.737 123 E HN 0.465 nan 8.360 nan 0.000 0.464 124 Q N -0.006 119.776 119.800 -0.030 0.000 2.083 124 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 124 Q C 2.409 178.393 176.000 -0.027 0.000 0.969 124 Q CA 1.021 56.800 55.803 -0.040 0.000 0.838 124 Q CB -0.018 28.678 28.738 -0.071 0.000 0.900 124 Q HN 0.398 nan 8.270 nan 0.000 0.436 125 L N 0.869 122.084 121.223 -0.012 0.000 1.989 125 L HA -0.242 4.098 4.340 0.000 0.000 0.211 125 L C 2.330 179.217 176.870 0.029 0.000 1.071 125 L CA 1.657 56.513 54.840 0.027 0.000 0.749 125 L CB -0.460 41.645 42.059 0.075 0.000 0.890 125 L HN 0.176 nan 8.230 nan 0.000 0.431 126 K N -0.438 119.976 120.400 0.023 0.000 2.442 126 K HA -0.112 4.208 4.320 0.000 0.000 0.200 126 K C 1.457 178.064 176.600 0.012 0.000 1.045 126 K CA 1.135 57.433 56.287 0.020 0.000 0.937 126 K CB -0.240 32.269 32.500 0.014 0.000 0.757 126 K HN 0.229 nan 8.250 nan 0.000 0.474 127 S N -0.540 115.163 115.700 0.005 0.000 2.575 127 S HA 0.212 4.682 4.470 0.000 0.000 0.237 127 S C 1.150 175.750 174.600 0.000 0.000 0.975 127 S CA 0.208 58.407 58.200 -0.001 0.000 0.960 127 S CB 1.006 64.200 63.200 -0.011 0.000 0.822 127 S HN 0.600 nan 8.310 nan 0.000 0.472 128 G N 2.046 110.852 108.800 0.010 0.000 2.363 128 G HA2 -0.300 3.660 3.960 0.000 0.000 0.238 128 G HA3 -0.300 3.660 3.960 0.000 0.000 0.238 128 G C 0.399 175.306 174.900 0.010 0.000 1.062 128 G CA 0.408 45.517 45.100 0.014 0.000 0.629 128 G HN 0.768 nan 8.290 nan 0.000 0.514 129 T N -1.407 113.141 114.554 -0.011 0.000 2.940 129 T HA 0.866 5.216 4.350 0.000 0.000 0.288 129 T C -0.219 174.440 174.700 -0.068 0.000 1.033 129 T CA 0.379 62.459 62.100 -0.033 0.000 1.033 129 T CB 2.376 71.218 68.868 -0.044 0.000 1.079 129 T HN 1.801 nan 8.240 nan 0.000 0.496 130 A N 1.425 124.178 122.820 -0.112 0.000 2.330 130 A HA 0.715 5.035 4.320 0.000 0.000 0.313 130 A C -0.221 177.201 177.584 -0.271 0.000 1.124 130 A CA -0.827 51.067 52.037 -0.238 0.000 0.774 130 A CB 1.271 20.090 19.000 -0.302 0.000 1.198 130 A HN 0.770 nan 8.150 nan 0.000 0.465 131 S N 1.081 116.611 115.700 -0.283 0.000 2.552 131 S HA 0.558 5.028 4.470 0.000 0.000 0.314 131 S C -0.536 173.905 174.600 -0.265 0.000 1.099 131 S CA -0.466 57.588 58.200 -0.243 0.000 1.070 131 S CB 1.385 64.491 63.200 -0.156 0.000 0.998 131 S HN 0.605 nan 8.310 nan 0.000 0.474 132 V N 3.871 123.601 119.914 -0.307 0.000 2.459 132 V HA 0.535 4.655 4.120 0.000 0.000 0.295 132 V C -0.315 175.801 176.094 0.036 0.000 1.029 132 V CA -0.655 61.519 62.300 -0.209 0.000 0.874 132 V CB 1.715 33.283 31.823 -0.424 0.000 0.985 132 V HN 0.652 nan 8.190 nan 0.000 0.438 133 V N 3.847 123.933 119.914 0.287 0.000 2.495 133 V HA 0.432 4.552 4.120 0.000 0.000 0.298 133 V C -0.253 176.206 176.094 0.608 0.000 1.031 133 V CA -0.492 62.075 62.300 0.444 0.000 0.871 133 V CB 1.735 33.723 31.823 0.276 0.000 0.988 133 V HN 1.031 nan 8.190 nan 0.000 0.432 134 c N 7.722 126.632 118.600 0.516 0.000 2.322 134 c HA 0.796 5.366 4.570 0.000 0.000 0.324 134 c C -0.711 173.500 174.090 0.203 0.000 1.249 134 c CA -0.674 55.779 56.329 0.207 0.000 1.453 134 c CB 0.164 42.490 42.510 -0.307 0.000 2.145 134 c HN 0.863 nan 8.230 nan 0.000 0.466 135 L N 7.164 128.548 121.223 0.268 0.000 2.305 135 L HA 0.754 5.094 4.340 0.000 0.000 0.284 135 L C -1.215 175.767 176.870 0.186 0.000 1.013 135 L CA -0.154 54.856 54.840 0.282 0.000 0.819 135 L CB 1.222 43.558 42.059 0.461 0.000 1.227 135 L HN 0.591 nan 8.230 nan 0.000 0.417 136 L N 5.093 126.408 121.223 0.153 0.000 2.259 136 L HA 0.452 4.793 4.340 0.000 0.000 0.288 136 L C -0.017 177.043 176.870 0.317 0.000 1.051 136 L CA 0.096 54.993 54.840 0.095 0.000 0.824 136 L CB 0.433 42.424 42.059 -0.115 0.000 1.206 136 L HN 0.653 nan 8.230 nan 0.000 0.429 137 N N 3.357 122.195 118.700 0.229 0.000 2.472 137 N HA 0.216 4.956 4.740 0.000 0.000 0.277 137 N C -0.447 175.211 175.510 0.247 0.000 1.081 137 N CA -0.107 53.102 53.050 0.265 0.000 0.973 137 N CB 0.426 39.097 38.487 0.308 0.000 1.105 137 N HN 0.389 nan 8.380 nan 0.000 0.470 138 N N 2.256 121.059 118.700 0.172 0.000 2.620 138 N HA -0.243 4.497 4.740 0.000 0.000 0.293 138 N C -1.208 174.389 175.510 0.146 0.000 1.178 138 N CA 1.022 54.120 53.050 0.080 0.000 0.750 138 N CB -1.144 37.386 38.487 0.072 0.000 0.949 138 N HN 0.462 nan 8.380 nan 0.000 0.555 139 F N -0.517 119.475 119.950 0.070 0.000 2.654 139 F HA 0.854 5.381 4.527 0.000 0.000 0.334 139 F C -0.643 175.309 175.800 0.253 0.000 1.078 139 F CA -1.398 56.612 58.000 0.016 0.000 0.986 139 F CB 1.338 40.161 39.000 -0.295 0.000 1.362 139 F HN 0.096 nan 8.300 nan 0.000 0.498 140 Y N 0.712 121.238 120.300 0.377 0.000 2.409 140 Y HA 0.482 5.032 4.550 0.000 0.000 0.321 140 Y C -3.095 173.125 175.900 0.533 0.000 1.209 140 Y CA -2.156 56.191 58.100 0.412 0.000 1.086 140 Y CB 2.111 40.723 38.460 0.254 0.000 1.320 140 Y HN 0.390 nan 8.280 nan 0.000 0.440 141 P HA 0.219 nan 4.420 nan 0.000 0.288 141 P C 0.288 177.515 177.300 -0.122 0.000 1.291 141 P CA -0.008 62.760 63.100 -0.554 0.000 0.766 141 P CB 0.713 32.164 31.700 -0.415 0.000 1.242 142 R N 0.055 120.259 120.500 -0.494 0.000 2.100 142 R HA -0.024 4.316 4.340 0.000 0.000 0.220 142 R C 0.087 176.351 176.300 -0.061 0.000 1.091 142 R CA 0.723 56.488 56.100 -0.558 0.000 0.986 142 R CB -0.181 29.477 30.300 -1.069 0.000 0.888 142 R HN 0.452 nan 8.270 nan 0.000 0.444 143 E N 1.325 121.461 120.200 -0.106 0.000 2.366 143 E HA 0.301 4.651 4.350 0.000 0.000 0.266 143 E C -0.924 175.668 176.600 -0.012 0.000 1.015 143 E CA 0.135 56.500 56.400 -0.058 0.000 0.906 143 E CB 1.186 30.831 29.700 -0.091 0.000 0.979 143 E HN 0.341 nan 8.360 nan 0.000 0.443 144 A N 3.374 126.184 122.820 -0.017 0.000 2.547 144 A HA 0.351 4.671 4.320 0.000 0.000 0.298 144 A C -0.736 176.799 177.584 -0.083 0.000 1.062 144 A CA -1.019 50.986 52.037 -0.052 0.000 0.748 144 A CB 0.961 19.910 19.000 -0.086 0.000 1.288 144 A HN 0.435 nan 8.150 nan 0.000 0.396 145 K N 0.724 121.072 120.400 -0.087 0.000 2.185 145 K HA 0.590 4.910 4.320 0.000 0.000 0.271 145 K C -0.834 175.694 176.600 -0.121 0.000 1.013 145 K CA -0.432 55.806 56.287 -0.082 0.000 0.943 145 K CB 1.610 34.070 32.500 -0.067 0.000 0.998 145 K HN 0.381 nan 8.250 nan 0.000 0.468 146 V N 2.939 122.781 119.914 -0.120 0.000 2.509 146 V HA 0.141 4.261 4.120 0.000 0.000 0.289 146 V C -0.812 175.162 176.094 -0.200 0.000 1.026 146 V CA -0.774 61.409 62.300 -0.195 0.000 0.872 146 V CB 1.287 32.987 31.823 -0.205 0.000 1.017 146 V HN 0.750 nan 8.190 nan 0.000 0.436 147 Q N 3.520 123.195 119.800 -0.208 0.000 2.337 147 Q HA 0.522 4.862 4.340 0.000 0.000 0.266 147 Q C -1.631 174.278 176.000 -0.151 0.000 1.023 147 Q CA -0.588 55.142 55.803 -0.121 0.000 0.829 147 Q CB 1.831 30.547 28.738 -0.036 0.000 1.306 147 Q HN 0.667 nan 8.270 nan 0.000 0.449 148 W N 3.323 124.646 121.300 0.038 0.000 2.351 148 W HA 0.436 5.096 4.660 0.000 0.000 0.311 148 W C -0.252 176.300 176.519 0.054 0.000 1.168 148 W CA -0.504 56.876 57.345 0.059 0.000 1.200 148 W CB 1.145 30.649 29.460 0.073 0.000 1.221 148 W HN 0.327 nan 8.180 nan 0.000 0.519 149 K N 2.794 123.382 120.400 0.313 0.000 2.502 149 K HA 0.467 4.787 4.320 0.000 0.000 0.254 149 K C -1.288 175.412 176.600 0.167 0.000 0.947 149 K CA -0.878 55.518 56.287 0.181 0.000 0.834 149 K CB 2.147 34.705 32.500 0.097 0.000 1.112 149 K HN 0.158 nan 8.250 nan 0.000 0.427 150 V N 3.611 123.594 119.914 0.115 0.000 2.350 150 V HA 0.081 4.201 4.120 0.000 0.000 0.276 150 V C -0.032 176.036 176.094 -0.042 0.000 1.028 150 V CA -0.382 61.911 62.300 -0.011 0.000 0.860 150 V CB 1.059 32.868 31.823 -0.022 0.000 0.990 150 V HN 0.857 nan 8.190 nan 0.000 0.453 151 D N 4.150 124.474 120.400 -0.126 0.000 2.772 151 D HA -0.215 4.425 4.640 0.000 0.000 0.233 151 D C 0.661 176.940 176.300 -0.035 0.000 1.143 151 D CA 1.293 55.238 54.000 -0.091 0.000 0.700 151 D CB -1.121 39.631 40.800 -0.080 0.000 1.076 151 D HN 0.991 nan 8.370 nan 0.000 0.430 152 N N -2.951 115.740 118.700 -0.014 0.000 2.829 152 N HA -0.211 4.529 4.740 0.000 0.000 0.250 152 N C -0.227 175.297 175.510 0.023 0.000 1.090 152 N CA 1.171 54.225 53.050 0.007 0.000 0.781 152 N CB -1.043 37.441 38.487 -0.005 0.000 1.124 152 N HN 0.543 nan 8.380 nan 0.000 0.559 153 A N 0.348 123.192 122.820 0.040 0.000 2.253 153 A HA 0.617 4.937 4.320 0.000 0.000 0.316 153 A C 0.251 177.881 177.584 0.078 0.000 1.327 153 A CA -0.500 51.569 52.037 0.053 0.000 0.917 153 A CB 0.379 19.416 19.000 0.062 0.000 1.162 153 A HN 0.170 nan 8.150 nan 0.000 0.535 154 L N 1.790 123.055 121.223 0.069 0.000 2.536 154 L HA 0.002 4.342 4.340 0.000 0.000 0.294 154 L C 0.872 177.802 176.870 0.100 0.000 1.257 154 L CA 1.214 56.105 54.840 0.085 0.000 0.850 154 L CB -0.038 42.057 42.059 0.060 0.000 1.105 154 L HN 0.648 nan 8.230 nan 0.000 0.517 155 Q N 0.943 120.823 119.800 0.133 0.000 2.418 155 Q HA 0.757 5.097 4.340 0.000 0.000 0.276 155 Q C -1.028 175.036 176.000 0.107 0.000 1.081 155 Q CA -0.697 55.180 55.803 0.123 0.000 0.864 155 Q CB 2.160 30.992 28.738 0.157 0.000 1.384 155 Q HN 0.649 nan 8.270 nan 0.000 0.467 156 S N -1.296 114.454 115.700 0.082 0.000 2.535 156 S HA 0.499 4.969 4.470 0.000 0.000 0.272 156 S C -0.154 174.479 174.600 0.054 0.000 1.149 156 S CA -0.273 57.968 58.200 0.069 0.000 0.888 156 S CB 1.720 64.951 63.200 0.053 0.000 1.110 156 S HN 0.886 nan 8.310 nan 0.000 0.463 157 G N 2.475 111.307 108.800 0.053 0.000 2.450 157 G HA2 -0.289 3.671 3.960 0.000 0.000 0.302 157 G HA3 -0.289 3.671 3.960 0.000 0.000 0.302 157 G C 0.282 175.198 174.900 0.026 0.000 0.957 157 G CA 0.931 46.055 45.100 0.040 0.000 1.005 157 G HN 0.857 nan 8.290 nan 0.000 0.514 158 N N -1.499 117.217 118.700 0.025 0.000 2.116 158 N HA 0.174 4.914 4.740 0.000 0.000 0.230 158 N C 0.145 175.620 175.510 -0.059 0.000 1.326 158 N CA 0.609 53.648 53.050 -0.018 0.000 0.867 158 N CB 0.325 38.795 38.487 -0.028 0.000 1.174 158 N HN 0.918 nan 8.380 nan 0.000 0.506 159 S N 0.048 115.751 115.700 0.006 0.000 2.546 159 S HA 0.539 5.009 4.470 0.000 0.000 0.272 159 S C -1.220 173.450 174.600 0.116 0.000 1.140 159 S CA -0.790 57.430 58.200 0.032 0.000 0.920 159 S CB 2.025 65.287 63.200 0.104 0.000 1.083 159 S HN 0.272 nan 8.310 nan 0.000 0.476 160 Q N 1.617 121.481 119.800 0.107 0.000 2.377 160 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 160 Q C -1.042 175.036 176.000 0.130 0.000 1.077 160 Q CA -1.047 54.817 55.803 0.102 0.000 0.820 160 Q CB 1.946 30.720 28.738 0.061 0.000 1.347 160 Q HN 0.804 nan 8.270 nan 0.000 0.444 161 E N 0.725 120.994 120.200 0.115 0.000 2.235 161 E HA 0.667 5.017 4.350 0.000 0.000 0.265 161 E C -1.054 175.602 176.600 0.093 0.000 0.940 161 E CA -1.040 55.431 56.400 0.117 0.000 0.819 161 E CB 2.087 31.855 29.700 0.113 0.000 1.206 161 E HN 0.443 nan 8.360 nan 0.000 0.409 162 S N 0.607 116.366 115.700 0.099 0.000 2.568 162 S HA 0.619 5.089 4.470 0.000 0.000 0.293 162 S C -1.117 173.546 174.600 0.105 0.000 1.089 162 S CA -0.576 57.675 58.200 0.086 0.000 0.945 162 S CB 1.565 64.808 63.200 0.071 0.000 1.077 162 S HN 0.389 nan 8.310 nan 0.000 0.485 163 V N 2.117 122.089 119.914 0.097 0.000 3.040 163 V HA 0.688 4.809 4.120 0.000 0.000 0.312 163 V C 0.048 176.205 176.094 0.104 0.000 1.115 163 V CA -0.803 61.569 62.300 0.119 0.000 0.998 163 V CB 2.243 34.139 31.823 0.121 0.000 1.042 163 V HN 1.035 nan 8.190 nan 0.000 0.433 164 T N -1.248 113.374 114.554 0.114 0.000 2.952 164 T HA 0.590 4.941 4.350 0.000 0.000 0.286 164 T C -0.310 174.433 174.700 0.072 0.000 1.024 164 T CA -0.673 61.466 62.100 0.065 0.000 1.029 164 T CB 1.926 70.801 68.868 0.012 0.000 1.094 164 T HN 0.539 nan 8.240 nan 0.000 0.515 165 E N 0.918 121.123 120.200 0.007 0.000 2.392 165 E HA 0.118 4.468 4.350 0.000 0.000 0.256 165 E C 0.300 176.777 176.600 -0.205 0.000 1.145 165 E CA -0.122 56.261 56.400 -0.030 0.000 0.929 165 E CB 0.620 30.308 29.700 -0.022 0.000 0.998 165 E HN 0.638 nan 8.360 nan 0.000 0.442 166 Q N 0.945 120.542 119.800 -0.338 0.000 2.369 166 Q HA -0.084 4.256 4.340 0.000 0.000 0.295 166 Q C -0.239 175.600 176.000 -0.268 0.000 1.075 166 Q CA 0.385 55.885 55.803 -0.504 0.000 0.941 166 Q CB 0.353 28.871 28.738 -0.367 0.000 1.260 166 Q HN 0.310 nan 8.270 nan 0.000 0.417 167 D N 0.082 120.330 120.400 -0.253 0.000 2.382 167 D HA -0.014 4.626 4.640 0.000 0.000 0.245 167 D C 0.222 176.460 176.300 -0.103 0.000 1.120 167 D CA 0.032 53.947 54.000 -0.142 0.000 0.890 167 D CB 0.852 41.581 40.800 -0.117 0.000 1.201 167 D HN 0.481 nan 8.370 nan 0.000 0.433 168 S N 2.155 117.815 115.700 -0.066 0.000 2.710 168 S HA 0.128 4.598 4.470 0.000 0.000 0.224 168 S C 0.889 175.470 174.600 -0.032 0.000 0.948 168 S CA 0.028 58.203 58.200 -0.042 0.000 0.949 168 S CB 0.102 63.287 63.200 -0.025 0.000 0.778 168 S HN 0.495 nan 8.310 nan 0.000 0.498 169 K N 0.549 120.924 120.400 -0.041 0.000 2.493 169 K HA 0.110 4.430 4.320 0.000 0.000 0.201 169 K C 0.195 176.771 176.600 -0.040 0.000 1.355 169 K CA 0.825 57.093 56.287 -0.031 0.000 0.953 169 K CB 0.426 32.913 32.500 -0.022 0.000 1.316 169 K HN 0.419 nan 8.250 nan 0.000 0.522 170 D N -0.917 119.450 120.400 -0.054 0.000 2.520 170 D HA 0.085 4.725 4.640 0.000 0.000 0.223 170 D C -0.314 175.932 176.300 -0.090 0.000 1.186 170 D CA -0.108 53.856 54.000 -0.060 0.000 0.821 170 D CB 0.640 41.416 40.800 -0.039 0.000 1.072 170 D HN -0.127 nan 8.370 nan 0.000 0.518 171 S N -0.391 115.246 115.700 -0.106 0.000 3.587 171 S HA -0.178 4.292 4.470 0.000 0.000 0.337 171 S C 0.582 175.088 174.600 -0.155 0.000 1.119 171 S CA 1.097 59.213 58.200 -0.140 0.000 0.976 171 S CB -2.592 60.530 63.200 -0.131 0.000 0.922 171 S HN 0.831 nan 8.310 nan 0.000 0.503 172 T N -1.770 112.682 114.554 -0.169 0.000 2.910 172 T HA 0.796 5.146 4.350 0.000 0.000 0.279 172 T C -0.247 174.193 174.700 -0.433 0.000 0.989 172 T CA -0.693 61.325 62.100 -0.137 0.000 0.968 172 T CB 0.989 69.838 68.868 -0.031 0.000 1.135 172 T HN 0.167 nan 8.240 nan 0.000 0.562 173 Y N -1.088 118.987 120.300 -0.376 0.000 2.630 173 Y HA 0.693 5.243 4.550 0.000 0.000 0.337 173 Y C 0.218 175.674 175.900 -0.740 0.000 1.051 173 Y CA -1.051 56.691 58.100 -0.597 0.000 1.121 173 Y CB 2.530 40.461 38.460 -0.882 0.000 1.299 173 Y HN 0.721 nan 8.280 nan 0.000 0.498 174 S N 1.617 117.168 115.700 -0.249 0.000 2.668 174 S HA 0.488 4.958 4.470 0.000 0.000 0.277 174 S C -1.735 172.995 174.600 0.217 0.000 1.170 174 S CA -0.640 57.590 58.200 0.049 0.000 0.994 174 S CB 1.047 64.300 63.200 0.088 0.000 1.051 174 S HN 0.572 nan 8.310 nan 0.000 0.484 175 L N 3.661 125.165 121.223 0.468 0.000 2.334 175 L HA 0.805 5.145 4.340 0.000 0.000 0.276 175 L C -0.485 176.519 176.870 0.224 0.000 1.014 175 L CA -0.353 54.683 54.840 0.327 0.000 0.815 175 L CB 1.669 43.955 42.059 0.378 0.000 1.268 175 L HN 0.720 nan 8.230 nan 0.000 0.428 176 S N 1.888 117.692 115.700 0.173 0.000 2.667 176 S HA 0.335 4.805 4.470 0.000 0.000 0.304 176 S C -0.472 174.231 174.600 0.171 0.000 1.135 176 S CA -0.554 57.745 58.200 0.165 0.000 1.125 176 S CB 1.356 64.636 63.200 0.133 0.000 0.996 176 S HN 0.562 nan 8.310 nan 0.000 0.474 177 S N 3.255 119.073 115.700 0.197 0.000 2.399 177 S HA 0.441 4.911 4.470 0.000 0.000 0.301 177 S C -0.191 174.709 174.600 0.500 0.000 1.093 177 S CA -0.358 58.011 58.200 0.282 0.000 1.077 177 S CB 0.021 63.323 63.200 0.171 0.000 0.980 177 S HN 0.768 nan 8.310 nan 0.000 0.494 178 T N 6.002 120.758 114.554 0.338 0.000 2.733 178 T HA 0.321 4.671 4.350 0.000 0.000 0.294 178 T C -0.446 174.272 174.700 0.030 0.000 0.956 178 T CA -0.361 61.868 62.100 0.215 0.000 0.987 178 T CB 0.598 69.516 68.868 0.082 0.000 0.920 178 T HN 0.472 nan 8.240 nan 0.000 0.470 179 L N 4.972 125.993 121.223 -0.336 0.000 2.255 179 L HA 0.445 4.785 4.340 0.000 0.000 0.289 179 L C 0.008 176.583 176.870 -0.492 0.000 1.046 179 L CA 0.171 54.535 54.840 -0.793 0.000 0.816 179 L CB 0.519 41.336 42.059 -2.070 0.000 1.197 179 L HN 0.536 nan 8.230 nan 0.000 0.427 180 T N 6.353 120.724 114.554 -0.306 0.000 2.829 180 T HA 0.719 5.069 4.350 0.000 0.000 0.282 180 T C -0.127 174.462 174.700 -0.185 0.000 0.990 180 T CA -0.308 61.663 62.100 -0.216 0.000 1.028 180 T CB 1.054 69.846 68.868 -0.128 0.000 0.951 180 T HN 0.485 nan 8.240 nan 0.000 0.460 181 L N 1.109 122.235 121.223 -0.162 0.000 2.357 181 L HA 0.656 4.996 4.340 0.000 0.000 0.244 181 L C 0.032 176.875 176.870 -0.046 0.000 1.115 181 L CA -1.296 53.488 54.840 -0.094 0.000 0.919 181 L CB 1.921 43.927 42.059 -0.089 0.000 1.532 181 L HN 0.670 nan 8.230 nan 0.000 0.416 182 S N -1.405 114.300 115.700 0.008 0.000 2.617 182 S HA 0.319 4.789 4.470 0.000 0.000 0.283 182 S C 0.469 175.121 174.600 0.087 0.000 1.189 182 S CA -0.708 57.513 58.200 0.034 0.000 1.036 182 S CB 2.041 65.267 63.200 0.043 0.000 1.014 182 S HN 0.678 nan 8.310 nan 0.000 0.522 183 K N 1.027 121.480 120.400 0.087 0.000 2.063 183 K HA -0.136 4.184 4.320 0.000 0.000 0.208 183 K C 2.202 178.890 176.600 0.146 0.000 1.048 183 K CA 1.327 57.701 56.287 0.145 0.000 0.928 183 K CB -0.865 31.696 32.500 0.102 0.000 0.713 183 K HN 0.782 nan 8.250 nan 0.000 0.442 184 A N 1.626 124.506 122.820 0.101 0.000 1.859 184 A HA -0.291 4.029 4.320 0.000 0.000 0.218 184 A C 1.739 179.404 177.584 0.135 0.000 1.209 184 A CA 2.492 54.584 52.037 0.092 0.000 0.639 184 A CB -1.046 17.996 19.000 0.070 0.000 0.835 184 A HN 0.496 nan 8.150 nan 0.000 0.450 185 D N -2.672 117.825 120.400 0.161 0.000 2.149 185 D HA -0.091 4.549 4.640 0.000 0.000 0.201 185 D C 1.715 178.168 176.300 0.255 0.000 0.972 185 D CA 1.206 55.360 54.000 0.256 0.000 0.835 185 D CB -0.243 40.662 40.800 0.176 0.000 0.966 185 D HN 0.630 nan 8.370 nan 0.000 0.476 186 Y N 1.543 121.892 120.300 0.081 0.000 2.151 186 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 186 Y C 0.966 177.023 175.900 0.262 0.000 1.166 186 Y CA 1.255 59.418 58.100 0.105 0.000 1.163 186 Y CB 0.163 38.620 38.460 -0.004 0.000 0.974 186 Y HN -0.026 nan 8.280 nan 0.000 0.511 187 E N 0.254 120.426 120.200 -0.047 0.000 2.335 187 E HA 0.002 4.352 4.350 0.000 0.000 0.191 187 E C 0.873 177.485 176.600 0.021 0.000 1.077 187 E CA -0.071 56.263 56.400 -0.110 0.000 1.010 187 E CB 0.255 29.924 29.700 -0.051 0.000 1.141 187 E HN 0.325 nan 8.360 nan 0.000 0.452 188 K N 0.485 121.004 120.400 0.198 0.000 2.438 188 K HA 0.092 4.412 4.320 0.000 0.000 0.206 188 K C -0.610 175.889 176.600 -0.170 0.000 1.081 188 K CA -0.003 56.309 56.287 0.041 0.000 1.053 188 K CB 0.494 32.998 32.500 0.008 0.000 0.908 188 K HN 0.099 nan 8.250 nan 0.000 0.556 189 H N -1.350 117.638 119.070 -0.138 0.000 2.894 189 H HA 0.275 4.831 4.556 0.000 0.000 0.368 189 H C 0.162 175.294 175.328 -0.326 0.000 1.181 189 H CA -0.976 54.923 56.048 -0.249 0.000 1.146 189 H CB 1.569 31.113 29.762 -0.364 0.000 1.839 189 H HN -0.283 nan 8.280 nan 0.000 0.557 190 K N 0.615 120.884 120.400 -0.218 0.000 2.306 190 K HA 0.203 4.523 4.320 0.000 0.000 0.200 190 K C -0.390 176.023 176.600 -0.311 0.000 1.083 190 K CA 0.702 56.859 56.287 -0.217 0.000 0.959 190 K CB 0.781 33.200 32.500 -0.136 0.000 0.994 190 K HN 0.324 nan 8.250 nan 0.000 0.492 191 V N 2.829 122.524 119.914 -0.366 0.000 2.357 191 V HA 0.308 4.428 4.120 0.000 0.000 0.284 191 V C -1.082 174.745 176.094 -0.445 0.000 1.018 191 V CA -0.824 61.279 62.300 -0.329 0.000 0.841 191 V CB 0.751 32.476 31.823 -0.163 0.000 0.991 191 V HN 0.045 nan 8.190 nan 0.000 0.437 192 Y N 2.750 122.898 120.300 -0.253 0.000 2.377 192 Y HA 0.848 5.398 4.550 0.000 0.000 0.339 192 Y C 0.382 176.325 175.900 0.072 0.000 1.011 192 Y CA -0.330 57.705 58.100 -0.108 0.000 1.093 192 Y CB 2.175 40.489 38.460 -0.243 0.000 1.201 192 Y HN 0.842 nan 8.280 nan 0.000 0.455 193 A N 0.917 123.983 122.820 0.410 0.000 2.586 193 A HA 0.722 5.042 4.320 0.000 0.000 0.291 193 A C -1.534 176.167 177.584 0.194 0.000 1.062 193 A CA -0.768 51.440 52.037 0.284 0.000 0.666 193 A CB 0.401 19.479 19.000 0.130 0.000 1.281 193 A HN 1.057 nan 8.150 nan 0.000 0.421 194 c N -0.335 118.209 118.600 -0.094 0.000 2.498 194 c HA 0.865 5.435 4.570 0.000 0.000 0.316 194 c C -0.480 173.466 174.090 -0.240 0.000 1.209 194 c CA -0.620 55.473 56.329 -0.393 0.000 1.518 194 c CB 0.880 42.829 42.510 -0.935 0.000 2.147 194 c HN 0.877 nan 8.230 nan 0.000 0.483 195 E N 1.986 122.063 120.200 -0.205 0.000 2.109 195 E HA 0.520 4.871 4.350 0.000 0.000 0.278 195 E C -0.833 175.664 176.600 -0.171 0.000 0.954 195 E CA -0.277 56.037 56.400 -0.143 0.000 0.779 195 E CB 1.852 31.500 29.700 -0.085 0.000 1.093 195 E HN 0.680 nan 8.360 nan 0.000 0.401 196 V N 3.314 123.128 119.914 -0.167 0.000 2.427 196 V HA 0.309 4.429 4.120 0.000 0.000 0.286 196 V C 0.083 176.102 176.094 -0.125 0.000 1.034 196 V CA -0.466 61.729 62.300 -0.176 0.000 0.893 196 V CB 1.771 33.465 31.823 -0.215 0.000 0.982 196 V HN 0.638 nan 8.190 nan 0.000 0.452 197 T N 4.254 118.742 114.554 -0.111 0.000 2.833 197 T HA 0.533 4.883 4.350 0.000 0.000 0.297 197 T C -0.852 173.818 174.700 -0.050 0.000 1.015 197 T CA -0.336 61.720 62.100 -0.074 0.000 0.963 197 T CB 0.553 69.378 68.868 -0.072 0.000 0.955 197 T HN 0.878 nan 8.240 nan 0.000 0.449 198 H N 0.959 119.945 119.070 -0.140 0.000 2.946 198 H HA 0.394 4.950 4.556 0.000 0.000 0.365 198 H C 0.898 176.182 175.328 -0.075 0.000 1.197 198 H CA -0.650 55.316 56.048 -0.137 0.000 1.131 198 H CB 1.895 31.540 29.762 -0.195 0.000 1.849 198 H HN 0.454 nan 8.280 nan 0.000 0.555 199 Q N 1.431 120.735 119.800 -0.825 0.000 2.297 199 Q HA 0.008 4.348 4.340 0.000 0.000 0.204 199 Q C 1.029 176.985 176.000 -0.073 0.000 0.962 199 Q CA 1.341 56.914 55.803 -0.382 0.000 0.879 199 Q CB -0.063 28.434 28.738 -0.402 0.000 0.947 199 Q HN 0.872 nan 8.270 nan 0.000 0.462 200 G N -0.096 108.839 108.800 0.225 0.000 3.042 200 G HA2 0.181 4.141 3.960 0.000 0.000 0.212 200 G HA3 0.181 4.141 3.960 0.000 0.000 0.212 200 G C 0.100 175.082 174.900 0.136 0.000 1.166 200 G CA -0.269 44.974 45.100 0.238 0.000 0.767 200 G HN 0.134 nan 8.290 nan 0.000 0.546 201 L N 1.071 122.356 121.223 0.103 0.000 2.294 201 L HA 0.266 4.606 4.340 0.000 0.000 0.283 201 L C 1.334 178.208 176.870 0.007 0.000 1.015 201 L CA -0.596 54.267 54.840 0.037 0.000 0.831 201 L CB 1.881 43.952 42.059 0.019 0.000 1.217 201 L HN -0.020 nan 8.230 nan 0.000 0.420 202 S N 0.863 116.565 115.700 0.003 0.000 2.374 202 S HA -0.140 4.330 4.470 0.000 0.000 0.227 202 S C 0.821 175.413 174.600 -0.014 0.000 1.037 202 S CA 1.320 59.517 58.200 -0.005 0.000 1.024 202 S CB 0.005 63.202 63.200 -0.004 0.000 0.861 202 S HN 0.658 nan 8.310 nan 0.000 0.456 203 S N -0.053 115.637 115.700 -0.017 0.000 2.549 203 S HA 0.537 5.007 4.470 0.000 0.000 0.280 203 S C -3.002 171.580 174.600 -0.031 0.000 1.109 203 S CA -1.812 56.374 58.200 -0.023 0.000 0.905 203 S CB 1.054 64.241 63.200 -0.020 0.000 1.081 203 S HN -0.139 nan 8.310 nan 0.000 0.477 204 P HA 0.054 nan 4.420 nan 0.000 0.263 204 P C -1.187 176.082 177.300 -0.053 0.000 1.168 204 P CA -0.072 62.999 63.100 -0.049 0.000 0.759 204 P CB 0.285 31.957 31.700 -0.047 0.000 0.782 205 V N 3.694 123.566 119.914 -0.071 0.000 2.532 205 V HA 0.472 4.593 4.120 0.000 0.000 0.295 205 V C 0.312 176.354 176.094 -0.085 0.000 1.041 205 V CA -0.083 62.171 62.300 -0.078 0.000 0.926 205 V CB 1.930 33.693 31.823 -0.100 0.000 0.992 205 V HN 0.556 nan 8.190 nan 0.000 0.457 206 T N 4.287 118.800 114.554 -0.069 0.000 2.893 206 T HA 0.590 4.940 4.350 0.000 0.000 0.293 206 T C -0.850 173.821 174.700 -0.048 0.000 1.027 206 T CA -0.938 61.125 62.100 -0.062 0.000 0.988 206 T CB 1.725 70.571 68.868 -0.036 0.000 1.043 206 T HN 0.429 nan 8.240 nan 0.000 0.461 207 K N 2.221 122.596 120.400 -0.042 0.000 2.482 207 K HA 0.742 5.062 4.320 0.000 0.000 0.251 207 K C -0.864 175.775 176.600 0.065 0.000 0.936 207 K CA -0.707 55.577 56.287 -0.005 0.000 0.791 207 K CB 2.219 34.695 32.500 -0.041 0.000 1.213 207 K HN 0.892 nan 8.250 nan 0.000 0.428 208 S N 1.168 116.938 115.700 0.116 0.000 2.550 208 S HA 0.787 5.258 4.470 0.000 0.000 0.270 208 S C -1.069 173.689 174.600 0.263 0.000 1.145 208 S CA -1.009 57.307 58.200 0.193 0.000 0.852 208 S CB 1.174 64.438 63.200 0.107 0.000 1.119 208 S HN 0.479 nan 8.310 nan 0.000 0.465 209 F N 1.333 121.381 119.950 0.162 0.000 2.579 209 F HA 0.582 5.109 4.527 0.000 0.000 0.325 209 F C -0.281 175.648 175.800 0.216 0.000 1.162 209 F CA -0.921 57.174 58.000 0.158 0.000 0.946 209 F CB 0.780 39.872 39.000 0.153 0.000 1.211 209 F HN 0.824 nan 8.300 nan 0.000 0.447 210 N N 0.000 118.652 118.700 -0.080 0.000 1.763 210 N HA 0.000 4.740 4.740 0.000 0.000 0.220 210 N CA 0.000 52.955 53.050 -0.159 0.000 0.885 210 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667