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 1w0y_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKXXXXVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPXXXXXX XXXXXEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWKXXSSGK KTAKTNTNEF LIDVDKGENY cFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVEcM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.713 174.700 0.021 0.000 1.109 6 T CA 0.000 62.107 62.100 0.011 0.000 1.349 6 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 7 V N 2.003 121.946 119.914 0.048 0.000 2.680 7 V HA 1.022 5.143 4.120 0.000 0.000 0.309 7 V C 0.258 176.422 176.094 0.116 0.000 1.052 7 V CA -0.639 61.707 62.300 0.077 0.000 0.908 7 V CB 1.365 33.254 31.823 0.111 0.000 1.001 7 V HN 1.302 nan 8.190 nan 0.000 0.431 8 A N 3.979 126.854 122.820 0.092 0.000 2.477 8 A HA 0.763 5.083 4.320 0.000 0.000 0.246 8 A C 0.935 178.638 177.584 0.198 0.000 1.078 8 A CA 0.271 52.366 52.037 0.096 0.000 0.770 8 A CB 0.048 19.056 19.000 0.013 0.000 1.011 8 A HN 2.323 nan 8.150 nan 0.000 0.494 9 A N 1.679 124.591 122.820 0.153 0.000 2.492 9 A HA 0.524 4.844 4.320 0.000 0.000 0.236 9 A C -0.022 177.652 177.584 0.150 0.000 1.078 9 A CA 0.834 52.927 52.037 0.093 0.000 0.773 9 A CB -0.204 18.613 19.000 -0.305 0.000 1.023 9 A HN 1.770 nan 8.150 nan 0.000 0.504 10 Y N -2.742 117.585 120.300 0.044 0.000 2.689 10 Y HA 0.589 5.139 4.550 0.000 0.000 0.333 10 Y C 0.017 175.944 175.900 0.045 0.000 1.190 10 Y CA -1.665 56.449 58.100 0.023 0.000 1.063 10 Y CB 0.436 38.911 38.460 0.025 0.000 1.294 10 Y HN 0.609 nan 8.280 nan 0.000 0.466 11 N N -0.073 118.747 118.700 0.200 0.000 2.727 11 N HA -0.170 4.571 4.740 0.000 0.000 0.249 11 N C -1.375 174.138 175.510 0.005 0.000 1.048 11 N CA 0.661 53.768 53.050 0.095 0.000 0.714 11 N CB -1.135 37.410 38.487 0.096 0.000 0.959 11 N HN 0.655 nan 8.380 nan 0.000 0.544 12 L N 0.302 121.523 121.223 -0.004 0.000 2.513 12 L HA 0.167 4.507 4.340 0.000 0.000 0.272 12 L C 0.965 177.773 176.870 -0.102 0.000 1.187 12 L CA 1.012 55.812 54.840 -0.067 0.000 0.895 12 L CB 0.542 42.517 42.059 -0.140 0.000 1.147 12 L HN 0.096 nan 8.230 nan 0.000 0.483 13 T N 1.637 116.090 114.554 -0.168 0.000 2.893 13 T HA 0.421 4.771 4.350 0.000 0.000 0.293 13 T C -1.013 173.517 174.700 -0.283 0.000 1.027 13 T CA -0.518 61.497 62.100 -0.141 0.000 0.988 13 T CB 0.817 69.651 68.868 -0.057 0.000 1.043 13 T HN 0.288 nan 8.240 nan 0.000 0.461 14 W N 2.395 123.622 121.300 -0.122 0.000 2.365 14 W HA 0.540 5.200 4.660 0.000 0.000 0.316 14 W C 0.391 176.785 176.519 -0.209 0.000 1.164 14 W CA -0.777 56.402 57.345 -0.276 0.000 1.204 14 W CB 0.843 29.945 29.460 -0.596 0.000 1.213 14 W HN 0.075 nan 8.180 nan 0.000 0.539 15 K N 3.016 123.413 120.400 -0.004 0.000 2.521 15 K HA 0.409 4.729 4.320 0.000 0.000 0.248 15 K C -0.923 175.677 176.600 -0.000 0.000 0.978 15 K CA -0.524 55.759 56.287 -0.006 0.000 0.947 15 K CB 1.793 34.269 32.500 -0.039 0.000 1.165 15 K HN 0.347 nan 8.250 nan 0.000 0.445 16 S N 1.522 117.237 115.700 0.025 0.000 2.557 16 S HA 0.659 5.129 4.470 0.000 0.000 0.291 16 S C -1.157 173.460 174.600 0.027 0.000 1.116 16 S CA -0.291 57.938 58.200 0.048 0.000 0.992 16 S CB 1.163 64.441 63.200 0.131 0.000 1.028 16 S HN 0.408 nan 8.310 nan 0.000 0.484 17 T N 4.534 119.092 114.554 0.007 0.000 3.109 17 T HA 0.390 4.740 4.350 0.000 0.000 0.311 17 T C -0.573 174.122 174.700 -0.008 0.000 1.011 17 T CA -0.700 61.389 62.100 -0.019 0.000 1.026 17 T CB 1.017 69.885 68.868 0.001 0.000 1.047 17 T HN 0.733 nan 8.240 nan 0.000 0.448 18 N N 1.685 120.353 118.700 -0.053 0.000 2.708 18 N HA -0.206 4.534 4.740 0.000 0.000 0.249 18 N C 0.227 175.901 175.510 0.274 0.000 1.097 18 N CA 1.159 54.264 53.050 0.092 0.000 0.710 18 N CB -1.526 37.038 38.487 0.129 0.000 1.032 18 N HN 0.884 nan 8.380 nan 0.000 0.551 19 F N -4.123 115.894 119.950 0.112 0.000 2.656 19 F HA -0.295 4.233 4.527 0.000 0.000 0.381 19 F C 0.907 176.765 175.800 0.096 0.000 0.603 19 F CA 1.105 59.173 58.000 0.113 0.000 1.335 19 F CB -1.182 37.871 39.000 0.087 0.000 1.836 19 F HN 0.043 nan 8.300 nan 0.000 0.290 20 K N 2.237 122.746 120.400 0.182 0.000 2.363 20 K HA 0.417 4.738 4.320 0.000 0.000 0.289 20 K C -0.414 176.247 176.600 0.102 0.000 1.063 20 K CA 0.514 56.872 56.287 0.119 0.000 0.967 20 K CB 0.567 33.105 32.500 0.063 0.000 0.987 20 K HN 0.111 nan 8.250 nan 0.000 0.473 21 T N 6.296 120.918 114.554 0.113 0.000 2.809 21 T HA 0.444 4.794 4.350 0.000 0.000 0.296 21 T C -0.531 174.208 174.700 0.066 0.000 1.015 21 T CA -0.722 61.436 62.100 0.097 0.000 0.954 21 T CB 0.330 69.293 68.868 0.157 0.000 0.950 21 T HN 0.319 nan 8.240 nan 0.000 0.450 22 I N 3.977 124.554 120.570 0.011 0.000 2.406 22 I HA 0.404 4.574 4.170 0.000 0.000 0.290 22 I C -0.326 175.713 176.117 -0.130 0.000 0.999 22 I CA -1.158 60.115 61.300 -0.046 0.000 1.124 22 I CB 1.579 39.538 38.000 -0.069 0.000 1.289 22 I HN 0.447 nan 8.210 nan 0.000 0.441 23 L N 7.063 128.169 121.223 -0.195 0.000 2.292 23 L HA 0.446 4.786 4.340 0.000 0.000 0.284 23 L C -0.060 176.722 176.870 -0.147 0.000 1.065 23 L CA 0.377 54.997 54.840 -0.366 0.000 0.806 23 L CB 0.625 42.383 42.059 -0.502 0.000 1.175 23 L HN 0.589 nan 8.230 nan 0.000 0.431 24 E N 3.629 123.724 120.200 -0.176 0.000 2.299 24 E HA 0.665 5.016 4.350 0.000 0.000 0.265 24 E C -1.663 174.909 176.600 -0.047 0.000 0.911 24 E CA -0.451 55.803 56.400 -0.243 0.000 0.789 24 E CB 1.968 31.510 29.700 -0.263 0.000 1.246 24 E HN 0.683 nan 8.360 nan 0.000 0.427 25 W N -0.125 120.977 121.300 -0.330 0.000 2.803 25 W HA 0.506 5.166 4.660 0.001 0.000 0.424 25 W C -1.423 174.856 176.519 -0.399 0.000 1.092 25 W CA -0.643 56.480 57.345 -0.372 0.000 1.184 25 W CB 0.578 29.785 29.460 -0.421 0.000 1.470 25 W HN 0.263 nan 8.180 nan 0.000 0.598 26 E N 1.004 121.072 120.200 -0.220 0.000 2.410 26 E HA 0.530 4.880 4.350 0.000 0.000 0.269 26 E C -2.595 173.838 176.600 -0.277 0.000 0.937 26 E CA -2.105 54.033 56.400 -0.436 0.000 0.793 26 E CB 3.181 32.392 29.700 -0.814 0.000 1.314 26 E HN 0.146 nan 8.360 nan 0.000 0.447 27 P HA 0.354 nan 4.420 nan 0.000 0.287 27 P C -1.134 176.194 177.300 0.046 0.000 1.279 27 P CA -0.600 62.490 63.100 -0.016 0.000 0.867 27 P CB 1.913 33.726 31.700 0.189 0.000 1.127 34 Y N 1.439 121.962 120.300 0.371 0.000 2.602 34 Y HA 0.877 5.427 4.550 0.000 0.000 0.342 34 Y C 0.370 176.422 175.900 0.253 0.000 1.029 34 Y CA -0.900 57.376 58.100 0.292 0.000 1.080 34 Y CB 2.649 41.253 38.460 0.239 0.000 1.284 34 Y HN 0.498 nan 8.280 nan 0.000 0.485 35 T N 1.377 116.124 114.554 0.321 0.000 3.032 35 T HA 0.539 4.890 4.350 0.000 0.000 0.312 35 T C -1.326 173.275 174.700 -0.165 0.000 1.078 35 T CA -0.623 61.514 62.100 0.063 0.000 1.028 35 T CB 1.500 70.432 68.868 0.106 0.000 1.091 35 T HN 0.344 nan 8.240 nan 0.000 0.457 36 V N 3.462 123.198 119.914 -0.297 0.000 2.630 36 V HA 0.560 4.680 4.120 0.000 0.000 0.305 36 V C -0.266 175.609 176.094 -0.366 0.000 1.046 36 V CA -0.706 61.351 62.300 -0.404 0.000 0.934 36 V CB 1.899 33.528 31.823 -0.324 0.000 1.003 36 V HN 0.801 nan 8.190 nan 0.000 0.451 37 Q N 2.936 122.508 119.800 -0.380 0.000 2.375 37 Q HA 0.682 5.022 4.340 0.000 0.000 0.271 37 Q C -1.144 174.946 176.000 0.149 0.000 1.074 37 Q CA -0.538 55.189 55.803 -0.127 0.000 0.808 37 Q CB 3.302 31.895 28.738 -0.242 0.000 1.327 37 Q HN 0.727 nan 8.270 nan 0.000 0.441 38 I N 0.703 121.441 120.570 0.279 0.000 2.934 38 I HA 0.714 4.884 4.170 0.000 0.000 0.306 38 I C -1.221 175.026 176.117 0.216 0.000 1.110 38 I CA -0.383 61.108 61.300 0.319 0.000 1.019 38 I CB 2.052 40.207 38.000 0.258 0.000 1.227 38 I HN 0.876 nan 8.210 nan 0.000 0.434 39 S N 2.414 118.129 115.700 0.025 0.000 2.636 39 S HA 0.532 5.002 4.470 0.000 0.000 0.266 39 S C -0.778 173.657 174.600 -0.276 0.000 1.147 39 S CA -0.491 57.542 58.200 -0.278 0.000 0.815 39 S CB 1.393 64.007 63.200 -0.977 0.000 1.119 39 S HN 0.802 nan 8.310 nan 0.000 0.470 40 T N -0.938 113.386 114.554 -0.383 0.000 2.943 40 T HA 0.535 4.885 4.350 0.000 0.000 0.284 40 T C 0.796 175.280 174.700 -0.361 0.000 1.015 40 T CA -0.964 60.871 62.100 -0.441 0.000 1.042 40 T CB 1.147 69.736 68.868 -0.465 0.000 1.055 40 T HN 0.710 nan 8.240 nan 0.000 0.500 41 K N 0.716 120.952 120.400 -0.274 0.000 2.293 41 K HA -0.122 4.198 4.320 0.000 0.000 0.204 41 K C 1.580 178.065 176.600 -0.191 0.000 1.045 41 K CA 1.695 57.861 56.287 -0.201 0.000 0.933 41 K CB -0.169 32.253 32.500 -0.129 0.000 0.736 41 K HN 0.759 nan 8.250 nan 0.000 0.463 42 S N -1.344 114.236 115.700 -0.201 0.000 2.937 42 S HA 0.248 4.718 4.470 0.000 0.000 0.252 42 S C 0.306 174.806 174.600 -0.166 0.000 1.022 42 S CA -0.535 57.572 58.200 -0.155 0.000 1.079 42 S CB 1.070 64.204 63.200 -0.109 0.000 1.035 42 S HN 0.197 nan 8.310 nan 0.000 0.594 43 G N 0.408 109.068 108.800 -0.233 0.000 2.552 43 G HA2 0.579 4.539 3.960 0.000 0.000 0.318 43 G HA3 0.579 4.539 3.960 0.000 0.000 0.318 43 G C -1.071 173.692 174.900 -0.228 0.000 1.240 43 G CA -0.580 44.403 45.100 -0.195 0.000 1.002 43 G HN 0.236 nan 8.290 nan 0.000 0.493 44 D N -0.947 119.378 120.400 -0.125 0.000 2.358 44 D HA 0.182 4.822 4.640 0.000 0.000 0.244 44 D C -0.490 175.762 176.300 -0.080 0.000 1.163 44 D CA 0.283 54.248 54.000 -0.058 0.000 0.945 44 D CB 0.849 41.671 40.800 0.037 0.000 1.152 44 D HN 0.307 nan 8.370 nan 0.000 0.451 45 W N 0.789 122.107 121.300 0.031 0.000 2.316 45 W HA 0.257 4.917 4.660 -0.000 0.000 0.311 45 W C 0.890 177.433 176.519 0.040 0.000 1.217 45 W CA -0.462 56.899 57.345 0.026 0.000 1.199 45 W CB 0.765 30.234 29.460 0.016 0.000 1.202 45 W HN -0.071 nan 8.180 nan 0.000 0.528 46 K N 2.537 123.115 120.400 0.297 0.000 2.323 46 K HA 0.403 4.723 4.320 0.000 0.000 0.259 46 K C -0.334 176.359 176.600 0.154 0.000 0.947 46 K CA -0.463 55.945 56.287 0.202 0.000 0.819 46 K CB 1.116 33.707 32.500 0.152 0.000 1.109 46 K HN 0.345 nan 8.250 nan 0.000 0.429 47 S N 3.194 118.990 115.700 0.161 0.000 2.565 47 S HA 0.328 4.798 4.470 0.000 0.000 0.276 47 S C -0.654 173.802 174.600 -0.240 0.000 1.326 47 S CA -0.404 57.817 58.200 0.035 0.000 1.045 47 S CB 0.615 64.002 63.200 0.312 0.000 0.918 47 S HN 0.438 nan 8.310 nan 0.000 0.505 48 K N 0.334 120.376 120.400 -0.597 0.000 2.536 48 K HA 0.373 4.693 4.320 0.000 0.000 0.269 48 K C -0.713 175.399 176.600 -0.814 0.000 0.965 48 K CA -0.767 55.114 56.287 -0.676 0.000 0.860 48 K CB 1.382 33.733 32.500 -0.248 0.000 1.423 48 K HN 0.760 nan 8.250 nan 0.000 0.438 49 c N 1.686 119.938 118.600 -0.580 0.000 3.514 49 c HA -0.158 4.412 4.570 0.000 0.000 0.286 49 c C 0.135 174.054 174.090 -0.284 0.000 1.302 49 c CA -0.170 56.001 56.329 -0.263 0.000 2.239 49 c CB -2.847 39.620 42.510 -0.071 0.000 1.429 49 c HN 0.547 nan 8.230 nan 0.000 0.565 50 F N 0.852 120.806 119.950 0.008 0.000 2.557 50 F HA 0.366 4.893 4.527 0.000 0.000 0.384 50 F C 1.155 176.975 175.800 0.033 0.000 1.057 50 F CA 0.222 58.152 58.000 -0.117 0.000 1.169 50 F CB -0.223 38.724 39.000 -0.088 0.000 1.070 50 F HN 0.524 nan 8.300 nan 0.000 0.554 51 Y N 0.277 120.747 120.300 0.283 0.000 3.225 51 Y HA -0.303 4.247 4.550 0.000 0.000 0.211 51 Y C 0.971 176.993 175.900 0.202 0.000 1.223 51 Y CA 0.562 58.792 58.100 0.217 0.000 1.284 51 Y CB -2.367 36.166 38.460 0.123 0.000 1.367 51 Y HN 0.676 nan 8.280 nan 0.000 0.566 52 T N -0.202 114.545 114.554 0.322 0.000 2.899 52 T HA 0.382 4.732 4.350 0.000 0.000 0.295 52 T C 1.257 176.144 174.700 0.313 0.000 1.033 52 T CA 0.264 62.528 62.100 0.272 0.000 1.084 52 T CB 0.835 69.843 68.868 0.234 0.000 0.979 52 T HN 0.452 nan 8.240 nan 0.000 0.532 53 T N 0.102 114.792 114.554 0.227 0.000 3.092 53 T HA 0.277 4.627 4.350 0.000 0.000 0.258 53 T C 0.022 174.839 174.700 0.194 0.000 1.031 53 T CA -0.579 61.653 62.100 0.219 0.000 0.925 53 T CB 0.081 69.025 68.868 0.127 0.000 1.036 53 T HN 0.461 nan 8.240 nan 0.000 0.544 54 D N 3.089 123.571 120.400 0.137 0.000 2.329 54 D HA 0.271 4.911 4.640 0.000 0.000 0.246 54 D C 0.757 176.930 176.300 -0.211 0.000 1.111 54 D CA 0.059 54.032 54.000 -0.044 0.000 0.941 54 D CB 1.458 42.202 40.800 -0.092 0.000 1.169 54 D HN 0.351 nan 8.370 nan 0.000 0.441 55 T N -2.024 112.174 114.554 -0.593 0.000 3.221 55 T HA 0.368 4.719 4.350 0.000 0.000 0.246 55 T C 0.076 173.614 174.700 -1.936 0.000 0.952 55 T CA -0.715 60.502 62.100 -1.473 0.000 0.994 55 T CB -0.406 67.850 68.868 -1.021 0.000 1.127 55 T HN 0.547 nan 8.240 nan 0.000 0.549 56 E N -0.657 118.637 120.200 -1.508 0.000 2.401 56 E HA 0.560 4.910 4.350 0.000 0.000 0.280 56 E C -2.021 174.373 176.600 -0.344 0.000 1.039 56 E CA -1.265 54.594 56.400 -0.902 0.000 0.814 56 E CB 1.590 31.005 29.700 -0.474 0.000 1.275 56 E HN 0.201 nan 8.360 nan 0.000 0.448 57 c N 2.389 120.950 118.600 -0.065 0.000 2.832 57 c HA 0.404 4.974 4.570 0.000 0.000 0.383 57 c C -1.430 172.655 174.090 -0.008 0.000 1.046 57 c CA -0.548 55.804 56.329 0.038 0.000 1.242 57 c CB 0.755 43.360 42.510 0.159 0.000 1.693 57 c HN 0.881 nan 8.230 nan 0.000 0.497 58 D N 3.521 123.916 120.400 -0.008 0.000 2.383 58 D HA 0.348 4.988 4.640 0.000 0.000 0.252 58 D C 0.407 176.721 176.300 0.023 0.000 1.166 58 D CA 0.187 54.191 54.000 0.006 0.000 0.879 58 D CB 0.702 41.512 40.800 0.016 0.000 1.164 58 D HN 0.647 nan 8.370 nan 0.000 0.462 59 L N 3.162 124.414 121.223 0.048 0.000 3.069 59 L HA 0.108 4.448 4.340 0.000 0.000 0.271 59 L C 1.858 178.770 176.870 0.069 0.000 1.201 59 L CA -0.198 54.682 54.840 0.067 0.000 1.015 59 L CB 0.295 42.426 42.059 0.119 0.000 1.371 59 L HN 0.398 nan 8.230 nan 0.000 0.574 60 T N -0.159 114.442 114.554 0.078 0.000 2.665 60 T HA -0.206 4.145 4.350 0.000 0.000 0.268 60 T C 1.293 176.039 174.700 0.076 0.000 1.035 60 T CA 1.965 64.122 62.100 0.095 0.000 1.151 60 T CB -0.085 68.848 68.868 0.107 0.000 0.862 60 T HN 0.313 nan 8.240 nan 0.000 0.438 61 D N 0.575 121.018 120.400 0.070 0.000 2.218 61 D HA -0.061 4.579 4.640 0.000 0.000 0.204 61 D C 2.275 178.604 176.300 0.047 0.000 0.976 61 D CA 0.725 54.763 54.000 0.063 0.000 0.853 61 D CB -0.125 40.714 40.800 0.065 0.000 0.939 61 D HN 0.400 nan 8.370 nan 0.000 0.481 62 E N 0.474 120.696 120.200 0.036 0.000 2.051 62 E HA -0.063 4.287 4.350 0.000 0.000 0.189 62 E C 2.387 178.964 176.600 -0.039 0.000 0.979 62 E CA 0.322 56.743 56.400 0.035 0.000 0.803 62 E CB -0.403 29.329 29.700 0.053 0.000 0.761 62 E HN 0.451 nan 8.360 nan 0.000 0.451 63 I N -0.122 120.335 120.570 -0.189 0.000 2.493 63 I HA -0.134 4.037 4.170 0.000 0.000 0.254 63 I C 2.113 178.181 176.117 -0.082 0.000 1.160 63 I CA 0.797 61.846 61.300 -0.417 0.000 1.445 63 I CB -0.931 36.806 38.000 -0.440 0.000 1.086 63 I HN -0.055 nan 8.210 nan 0.000 0.433 64 V N -1.340 118.569 119.914 -0.007 0.000 3.380 64 V HA 0.041 4.161 4.120 0.000 0.000 0.268 64 V C 2.121 178.204 176.094 -0.018 0.000 1.168 64 V CA 1.008 63.294 62.300 -0.023 0.000 1.156 64 V CB -1.509 30.310 31.823 -0.006 0.000 0.785 64 V HN 0.426 nan 8.190 nan 0.000 0.487 65 K N 0.782 121.200 120.400 0.030 0.000 2.283 65 K HA -0.011 4.309 4.320 0.000 0.000 0.202 65 K C 0.422 177.045 176.600 0.038 0.000 1.048 65 K CA 1.268 57.577 56.287 0.037 0.000 0.948 65 K CB 0.032 32.574 32.500 0.070 0.000 0.742 65 K HN 0.558 nan 8.250 nan 0.000 0.458 66 D N -0.483 119.970 120.400 0.088 0.000 2.491 66 D HA -0.030 4.610 4.640 0.000 0.000 0.232 66 D C 0.482 176.860 176.300 0.130 0.000 1.334 66 D CA -0.191 53.847 54.000 0.065 0.000 0.909 66 D CB 0.758 41.590 40.800 0.054 0.000 1.513 66 D HN -0.114 nan 8.370 nan 0.000 0.514 67 V N 1.117 121.049 119.914 0.030 0.000 2.913 67 V HA -0.003 4.117 4.120 0.000 0.000 0.260 67 V C 1.648 177.804 176.094 0.103 0.000 1.098 67 V CA 0.874 63.231 62.300 0.096 0.000 1.121 67 V CB -0.369 31.446 31.823 -0.014 0.000 0.714 67 V HN 0.231 nan 8.190 nan 0.000 0.487 68 K N -0.105 120.277 120.400 -0.031 0.000 2.459 68 K HA 0.169 4.489 4.320 0.000 0.000 0.193 68 K C 0.945 177.497 176.600 -0.081 0.000 1.030 68 K CA 0.105 56.320 56.287 -0.120 0.000 1.026 68 K CB 0.003 32.362 32.500 -0.234 0.000 0.809 68 K HN 0.544 nan 8.250 nan 0.000 0.504 69 Q N 0.660 120.437 119.800 -0.039 0.000 2.382 69 Q HA 0.124 4.464 4.340 0.000 0.000 0.229 69 Q C -0.354 175.544 176.000 -0.170 0.000 1.006 69 Q CA 0.421 56.117 55.803 -0.179 0.000 0.916 69 Q CB 1.180 29.691 28.738 -0.379 0.000 1.235 69 Q HN -0.086 nan 8.270 nan 0.000 0.512 70 T N 2.631 117.004 114.554 -0.302 0.000 2.772 70 T HA 0.442 4.792 4.350 0.000 0.000 0.288 70 T C -0.818 173.714 174.700 -0.281 0.000 0.994 70 T CA -0.315 61.674 62.100 -0.185 0.000 0.951 70 T CB -0.004 68.781 68.868 -0.137 0.000 0.933 70 T HN 0.210 nan 8.240 nan 0.000 0.447 71 Y N 2.162 122.411 120.300 -0.085 0.000 2.488 71 Y HA 0.696 5.246 4.550 0.001 0.000 0.325 71 Y C 0.133 176.073 175.900 0.067 0.000 1.204 71 Y CA -1.594 56.497 58.100 -0.016 0.000 1.229 71 Y CB 0.960 39.443 38.460 0.038 0.000 1.274 71 Y HN 0.287 nan 8.280 nan 0.000 0.493 72 L N 1.499 122.897 121.223 0.292 0.000 2.422 72 L HA 0.877 5.217 4.340 0.000 0.000 0.264 72 L C -1.297 175.854 176.870 0.468 0.000 0.984 72 L CA -0.586 54.469 54.840 0.358 0.000 0.819 72 L CB 1.682 43.876 42.059 0.225 0.000 1.330 72 L HN 0.806 nan 8.230 nan 0.000 0.410 73 A N 4.951 128.070 122.820 0.499 0.000 2.430 73 A HA 0.982 5.302 4.320 0.000 0.000 0.300 73 A C -1.148 176.514 177.584 0.130 0.000 1.124 73 A CA -0.717 51.515 52.037 0.325 0.000 0.766 73 A CB 1.893 20.990 19.000 0.161 0.000 1.328 73 A HN 0.778 nan 8.150 nan 0.000 0.424 74 R N -0.146 120.286 120.500 -0.114 0.000 2.535 74 R HA 0.613 4.953 4.340 0.000 0.000 0.274 74 R C -2.160 173.814 176.300 -0.542 0.000 1.090 74 R CA -0.678 55.258 56.100 -0.273 0.000 0.930 74 R CB 1.279 31.397 30.300 -0.304 0.000 1.223 74 R HN 0.329 nan 8.270 nan 0.000 0.441 75 V N 3.941 123.557 119.914 -0.496 0.000 2.350 75 V HA 0.375 4.495 4.120 0.000 0.000 0.276 75 V C -0.421 175.513 176.094 -0.267 0.000 1.028 75 V CA -0.496 61.418 62.300 -0.643 0.000 0.860 75 V CB 0.432 31.584 31.823 -1.118 0.000 0.990 75 V HN 0.508 nan 8.190 nan 0.000 0.453 76 F N 2.248 122.058 119.950 -0.235 0.000 2.389 76 F HA 0.524 5.051 4.527 0.000 0.000 0.337 76 F C 0.944 176.574 175.800 -0.283 0.000 1.112 76 F CA -0.553 57.302 58.000 -0.242 0.000 1.192 76 F CB 1.311 40.142 39.000 -0.282 0.000 1.185 76 F HN 0.377 nan 8.300 nan 0.000 0.552 77 S N 2.041 117.601 115.700 -0.234 0.000 2.503 77 S HA 0.750 5.220 4.470 0.000 0.000 0.301 77 S C -1.465 172.744 174.600 -0.652 0.000 1.087 77 S CA -0.586 57.432 58.200 -0.303 0.000 1.042 77 S CB 1.253 64.412 63.200 -0.068 0.000 1.043 77 S HN 0.402 nan 8.310 nan 0.000 0.489 78 Y N 1.112 121.405 120.300 -0.012 0.000 2.553 78 Y HA 0.513 5.064 4.550 0.000 0.000 0.347 78 Y C -2.153 173.721 175.900 -0.043 0.000 1.019 78 Y CA -2.113 55.990 58.100 0.005 0.000 1.032 78 Y CB 0.915 39.419 38.460 0.074 0.000 1.284 78 Y HN 0.440 nan 8.280 nan 0.000 0.466 92 P HA 0.252 nan 4.420 nan 0.000 0.274 92 P C -1.074 176.161 177.300 -0.108 0.000 1.246 92 P CA -0.678 62.282 63.100 -0.233 0.000 0.795 92 P CB 0.408 31.802 31.700 -0.511 0.000 1.006 93 L N 1.953 123.117 121.223 -0.098 0.000 2.397 93 L HA 0.320 4.660 4.340 0.000 0.000 0.271 93 L C -0.016 176.904 176.870 0.082 0.000 1.148 93 L CA 0.359 55.175 54.840 -0.040 0.000 0.825 93 L CB -0.490 41.535 42.059 -0.056 0.000 1.117 93 L HN 0.468 nan 8.230 nan 0.000 0.456 94 Y N 0.359 120.655 120.300 -0.008 0.000 2.725 94 Y HA 0.811 5.361 4.550 0.000 0.000 0.333 94 Y C -1.130 174.769 175.900 -0.001 0.000 1.242 94 Y CA -1.426 56.711 58.100 0.062 0.000 1.059 94 Y CB 1.498 40.151 38.460 0.323 0.000 1.306 94 Y HN 0.492 nan 8.280 nan 0.000 0.454 95 E N 1.070 121.318 120.200 0.079 0.000 2.343 95 E HA 0.416 4.766 4.350 0.000 0.000 0.278 95 E C -1.968 174.672 176.600 0.066 0.000 0.910 95 E CA -0.676 55.707 56.400 -0.029 0.000 0.757 95 E CB 1.417 31.084 29.700 -0.055 0.000 1.218 95 E HN 0.667 nan 8.360 nan 0.000 0.435 96 N N 1.335 120.093 118.700 0.096 0.000 2.524 96 N HA 0.301 5.041 4.740 0.000 0.000 0.283 96 N C -0.467 175.092 175.510 0.082 0.000 1.142 96 N CA -0.202 52.925 53.050 0.129 0.000 0.984 96 N CB 1.509 40.112 38.487 0.193 0.000 1.155 96 N HN 0.607 nan 8.380 nan 0.000 0.467 97 S N 0.991 116.752 115.700 0.101 0.000 2.713 97 S HA 0.603 5.073 4.470 0.000 0.000 0.277 97 S C -2.550 172.223 174.600 0.288 0.000 1.168 97 S CA -1.057 57.211 58.200 0.113 0.000 0.994 97 S CB 0.925 64.138 63.200 0.022 0.000 1.054 97 S HN 0.240 nan 8.310 nan 0.000 0.555 98 P HA 0.319 nan 4.420 nan 0.000 0.274 98 P C -0.545 177.031 177.300 0.460 0.000 1.237 98 P CA -0.508 62.815 63.100 0.372 0.000 0.793 98 P CB 0.263 32.184 31.700 0.368 0.000 0.977 99 E N 0.389 120.750 120.200 0.269 0.000 2.404 99 E HA 0.244 4.594 4.350 0.000 0.000 0.261 99 E C -0.922 175.734 176.600 0.094 0.000 1.074 99 E CA 0.256 56.770 56.400 0.189 0.000 0.917 99 E CB 0.268 30.027 29.700 0.099 0.000 0.965 99 E HN 0.346 nan 8.360 nan 0.000 0.433 100 F N 1.116 120.901 119.950 -0.276 0.000 2.585 100 F HA 0.243 4.770 4.527 0.000 0.000 0.319 100 F C -0.978 174.669 175.800 -0.255 0.000 1.165 100 F CA -0.464 57.199 58.000 -0.561 0.000 0.949 100 F CB 1.702 39.706 39.000 -1.661 0.000 1.218 100 F HN 0.168 nan 8.300 nan 0.000 0.453 101 T N 8.124 122.199 114.554 -0.798 0.000 2.947 101 T HA 0.219 4.570 4.350 0.000 0.000 0.337 101 T C -2.006 172.222 174.700 -0.786 0.000 1.139 101 T CA -1.246 60.536 62.100 -0.530 0.000 0.992 101 T CB 1.231 69.947 68.868 -0.253 0.000 1.043 101 T HN 0.351 nan 8.240 nan 0.000 0.498 102 P HA -0.245 nan 4.420 nan 0.000 0.216 102 P C 1.154 178.424 177.300 -0.050 0.000 1.167 102 P CA 1.216 64.086 63.100 -0.384 0.000 0.933 102 P CB 0.006 31.813 31.700 0.179 0.000 0.793 103 Y N -0.206 120.142 120.300 0.080 0.000 2.241 103 Y HA -0.183 4.368 4.550 0.001 0.000 0.286 103 Y C 1.917 177.892 175.900 0.125 0.000 1.166 103 Y CA 1.509 59.716 58.100 0.178 0.000 1.203 103 Y CB -0.690 37.824 38.460 0.089 0.000 0.977 103 Y HN -0.141 nan 8.280 nan 0.000 0.529 104 L N -0.864 120.432 121.223 0.122 0.000 2.529 104 L HA 0.069 4.409 4.340 0.000 0.000 0.223 104 L C 1.183 178.010 176.870 -0.072 0.000 1.113 104 L CA 0.633 55.494 54.840 0.036 0.000 0.861 104 L CB -0.040 42.033 42.059 0.024 0.000 1.012 104 L HN 0.201 nan 8.230 nan 0.000 0.461 105 E N -1.646 118.456 120.200 -0.164 0.000 2.568 105 E HA 0.055 4.405 4.350 0.000 0.000 0.220 105 E C 0.588 177.165 176.600 -0.038 0.000 0.869 105 E CA -0.089 56.243 56.400 -0.112 0.000 1.268 105 E CB 0.754 30.375 29.700 -0.132 0.000 1.252 105 E HN 0.035 nan 8.360 nan 0.000 0.606 106 T N 1.862 116.328 114.554 -0.146 0.000 2.928 106 T HA 0.032 4.382 4.350 0.000 0.000 0.305 106 T C 0.149 174.752 174.700 -0.160 0.000 1.035 106 T CA -0.145 61.859 62.100 -0.159 0.000 1.145 106 T CB 0.165 68.641 68.868 -0.654 0.000 0.963 106 T HN -0.008 nan 8.240 nan 0.000 0.545 107 N N 4.509 123.160 118.700 -0.081 0.000 2.520 107 N HA 0.167 4.907 4.740 0.000 0.000 0.273 107 N C -0.226 175.229 175.510 -0.091 0.000 1.155 107 N CA -0.193 52.816 53.050 -0.070 0.000 0.967 107 N CB 0.795 39.267 38.487 -0.024 0.000 1.092 107 N HN 0.556 nan 8.380 nan 0.000 0.457 108 L N 1.396 122.563 121.223 -0.094 0.000 2.367 108 L HA 0.250 4.590 4.340 0.000 0.000 0.275 108 L C 1.645 178.506 176.870 -0.014 0.000 1.129 108 L CA -0.491 54.307 54.840 -0.070 0.000 0.839 108 L CB 0.307 42.292 42.059 -0.124 0.000 1.133 108 L HN 0.479 nan 8.230 nan 0.000 0.453 109 G N 1.966 110.779 108.800 0.021 0.000 2.684 109 G HA2 0.041 4.001 3.960 0.000 0.000 0.255 109 G HA3 0.041 4.001 3.960 0.000 0.000 0.255 109 G C -0.376 174.554 174.900 0.050 0.000 1.219 109 G CA -0.444 44.676 45.100 0.034 0.000 0.901 109 G HN 0.680 nan 8.290 nan 0.000 0.548 110 Q N 0.739 120.567 119.800 0.047 0.000 2.271 110 Q HA 0.158 4.498 4.340 0.000 0.000 0.273 110 Q C -1.823 174.223 176.000 0.077 0.000 1.051 110 Q CA -1.365 54.472 55.803 0.057 0.000 0.901 110 Q CB 0.882 29.645 28.738 0.043 0.000 1.174 110 Q HN 0.295 nan 8.270 nan 0.000 0.385 111 P HA 0.171 nan 4.420 nan 0.000 0.275 111 P C -1.010 176.330 177.300 0.066 0.000 1.266 111 P CA -0.312 62.857 63.100 0.115 0.000 0.793 111 P CB 1.024 32.839 31.700 0.192 0.000 1.074 112 T N 0.383 114.957 114.554 0.035 0.000 2.886 112 T HA 0.463 4.813 4.350 0.000 0.000 0.292 112 T C 0.074 174.775 174.700 0.001 0.000 1.012 112 T CA -0.433 61.682 62.100 0.024 0.000 0.982 112 T CB 0.793 69.676 68.868 0.025 0.000 1.018 112 T HN 0.206 nan 8.240 nan 0.000 0.451 113 I N 2.981 123.559 120.570 0.014 0.000 2.337 113 I HA 0.178 4.349 4.170 0.000 0.000 0.291 113 I C 1.694 177.841 176.117 0.049 0.000 1.046 113 I CA -0.183 61.121 61.300 0.006 0.000 1.324 113 I CB 1.438 39.426 38.000 -0.020 0.000 1.409 113 I HN 0.778 nan 8.210 nan 0.000 0.494 114 Q N 5.249 125.067 119.800 0.030 0.000 2.187 114 Q HA -0.041 4.299 4.340 0.000 0.000 0.199 114 Q C 0.177 176.218 176.000 0.068 0.000 0.957 114 Q CA 0.804 56.629 55.803 0.036 0.000 0.857 114 Q CB 0.463 29.201 28.738 0.000 0.000 0.929 114 Q HN 0.846 nan 8.270 nan 0.000 0.453 115 S N -1.377 114.396 115.700 0.123 0.000 2.688 115 S HA 0.460 4.930 4.470 0.000 0.000 0.269 115 S C -1.573 173.191 174.600 0.273 0.000 1.060 115 S CA -0.840 57.442 58.200 0.137 0.000 0.844 115 S CB 0.421 63.612 63.200 -0.015 0.000 1.095 115 S HN 0.380 nan 8.310 nan 0.000 0.466 116 F N -0.762 119.121 119.950 -0.110 0.000 2.915 116 F HA 0.764 5.291 4.527 0.000 0.000 0.350 116 F C -0.768 174.967 175.800 -0.109 0.000 1.248 116 F CA -0.864 57.033 58.000 -0.172 0.000 1.084 116 F CB 0.796 39.623 39.000 -0.288 0.000 1.391 116 F HN 0.905 nan 8.300 nan 0.000 0.548 117 E N 2.601 122.768 120.200 -0.055 0.000 2.204 117 E HA 0.384 4.734 4.350 0.000 0.000 0.276 117 E C -1.258 175.320 176.600 -0.036 0.000 0.974 117 E CA -0.663 55.688 56.400 -0.080 0.000 0.815 117 E CB 1.741 31.397 29.700 -0.074 0.000 1.119 117 E HN 0.828 nan 8.360 nan 0.000 0.393 118 Q N 2.544 122.330 119.800 -0.024 0.000 2.274 118 Q HA 0.460 4.800 4.340 0.000 0.000 0.260 118 Q C -1.500 174.493 176.000 -0.012 0.000 0.974 118 Q CA -0.807 54.995 55.803 -0.002 0.000 0.876 118 Q CB 1.752 30.510 28.738 0.033 0.000 1.297 118 Q HN 0.397 nan 8.270 nan 0.000 0.446 119 V N 4.264 124.171 119.914 -0.012 0.000 2.465 119 V HA 0.408 4.528 4.120 0.000 0.000 0.263 119 V C 0.609 176.701 176.094 -0.003 0.000 0.981 119 V CA 0.221 62.514 62.300 -0.011 0.000 0.838 119 V CB 0.127 31.939 31.823 -0.018 0.000 1.068 119 V HN 1.130 nan 8.190 nan 0.000 0.458 120 G N 3.596 112.400 108.800 0.006 0.000 2.595 120 G HA2 -0.384 3.576 3.960 0.000 0.000 0.297 120 G HA3 -0.384 3.576 3.960 0.000 0.000 0.297 120 G C 1.091 176.002 174.900 0.018 0.000 1.181 120 G CA 1.013 46.120 45.100 0.013 0.000 0.963 120 G HN 0.890 nan 8.290 nan 0.000 0.541 121 T N 1.623 116.185 114.554 0.014 0.000 3.107 121 T HA 0.396 4.746 4.350 0.000 0.000 0.249 121 T C 0.796 175.493 174.700 -0.005 0.000 1.096 121 T CA 1.646 63.757 62.100 0.017 0.000 1.012 121 T CB -0.361 68.519 68.868 0.020 0.000 0.977 121 T HN 0.531 nan 8.240 nan 0.000 0.527 122 K N 0.151 120.540 120.400 -0.017 0.000 2.350 122 K HA 0.735 5.055 4.320 0.000 0.000 0.241 122 K C -1.546 175.020 176.600 -0.056 0.000 0.994 122 K CA -0.981 55.279 56.287 -0.045 0.000 0.839 122 K CB 2.775 35.252 32.500 -0.039 0.000 1.244 122 K HN -0.117 nan 8.250 nan 0.000 0.443 123 V N 1.311 121.166 119.914 -0.098 0.000 2.668 123 V HA 0.214 4.334 4.120 0.000 0.000 0.304 123 V C -0.884 175.121 176.094 -0.147 0.000 1.071 123 V CA -1.028 61.207 62.300 -0.108 0.000 0.894 123 V CB 1.810 33.554 31.823 -0.130 0.000 1.008 123 V HN 0.794 nan 8.190 nan 0.000 0.425 124 N N 3.480 122.116 118.700 -0.106 0.000 2.422 124 N HA 0.507 5.247 4.740 0.000 0.000 0.266 124 N C -1.272 174.166 175.510 -0.120 0.000 1.007 124 N CA -0.284 52.708 53.050 -0.097 0.000 0.941 124 N CB 1.742 40.192 38.487 -0.062 0.000 1.115 124 N HN 0.436 nan 8.380 nan 0.000 0.492 125 V N 3.132 122.962 119.914 -0.139 0.000 2.357 125 V HA 0.293 4.414 4.120 0.000 0.000 0.284 125 V C 0.016 176.117 176.094 0.012 0.000 1.018 125 V CA -0.573 61.625 62.300 -0.171 0.000 0.841 125 V CB 1.309 32.859 31.823 -0.456 0.000 0.991 125 V HN 0.624 nan 8.190 nan 0.000 0.437 126 T N 4.473 119.022 114.554 -0.007 0.000 2.794 126 T HA 0.562 4.913 4.350 0.000 0.000 0.280 126 T C -0.141 174.531 174.700 -0.046 0.000 0.987 126 T CA -0.410 61.674 62.100 -0.026 0.000 0.993 126 T CB 1.688 70.536 68.868 -0.034 0.000 0.939 126 T HN 0.335 nan 8.240 nan 0.000 0.449 127 V N 3.008 122.846 119.914 -0.127 0.000 2.481 127 V HA 0.302 4.422 4.120 0.000 0.000 0.286 127 V C 0.621 176.591 176.094 -0.206 0.000 1.042 127 V CA -0.906 61.252 62.300 -0.237 0.000 0.928 127 V CB 1.430 32.884 31.823 -0.615 0.000 0.986 127 V HN 0.875 nan 8.190 nan 0.000 0.462 128 E N 2.739 122.859 120.200 -0.133 0.000 2.344 128 E HA 0.002 4.352 4.350 0.000 0.000 0.270 128 E C -0.496 176.078 176.600 -0.042 0.000 1.021 128 E CA -0.485 55.878 56.400 -0.062 0.000 0.887 128 E CB 0.614 30.302 29.700 -0.020 0.000 0.997 128 E HN 0.669 nan 8.360 nan 0.000 0.429 129 D N 4.796 125.196 120.400 -0.001 0.000 2.498 129 D HA -0.003 4.637 4.640 0.000 0.000 0.229 129 D C -0.349 175.999 176.300 0.080 0.000 1.188 129 D CA 0.086 54.120 54.000 0.057 0.000 1.028 129 D CB -0.188 40.648 40.800 0.059 0.000 1.087 129 D HN 0.452 nan 8.370 nan 0.000 0.510 130 E N 2.012 122.270 120.200 0.097 0.000 2.481 130 E HA -0.059 4.292 4.350 0.000 0.000 0.263 130 E C 0.106 176.771 176.600 0.107 0.000 0.992 130 E CA -0.200 56.256 56.400 0.094 0.000 0.938 130 E CB 0.606 30.371 29.700 0.108 0.000 0.933 130 E HN 0.221 nan 8.360 nan 0.000 0.453 131 R N 1.784 122.328 120.500 0.072 0.000 2.531 131 R HA 0.239 4.580 4.340 0.000 0.000 0.273 131 R C 0.163 176.500 176.300 0.063 0.000 1.070 131 R CA -0.201 55.940 56.100 0.068 0.000 1.112 131 R CB 1.174 31.483 30.300 0.014 0.000 1.049 131 R HN 0.713 nan 8.270 nan 0.000 0.508 132 T N -2.220 112.395 114.554 0.102 0.000 2.927 132 T HA 0.306 4.656 4.350 0.000 0.000 0.286 132 T C 0.950 175.707 174.700 0.096 0.000 1.040 132 T CA -0.902 61.294 62.100 0.159 0.000 1.010 132 T CB 0.925 69.963 68.868 0.282 0.000 1.177 132 T HN 0.177 nan 8.240 nan 0.000 0.546 133 L N 1.050 122.369 121.223 0.159 0.000 2.610 133 L HA 0.227 4.567 4.340 0.000 0.000 0.232 133 L C 0.580 177.621 176.870 0.284 0.000 1.149 133 L CA 0.490 55.439 54.840 0.182 0.000 0.872 133 L CB -0.763 41.403 42.059 0.177 0.000 0.992 133 L HN 0.548 nan 8.230 nan 0.000 0.447 134 V N 1.582 121.579 119.914 0.138 0.000 2.446 134 V HA 0.076 4.196 4.120 0.000 0.000 0.276 134 V C 0.906 177.050 176.094 0.084 0.000 1.030 134 V CA -0.208 62.088 62.300 -0.006 0.000 1.033 134 V CB 0.441 32.107 31.823 -0.261 0.000 0.993 134 V HN 0.276 nan 8.190 nan 0.000 0.477 135 R N 4.996 125.507 120.500 0.018 0.000 2.428 135 R HA 0.670 5.011 4.340 0.000 0.000 0.294 135 R C -0.511 175.733 176.300 -0.094 0.000 1.000 135 R CA -0.827 55.213 56.100 -0.099 0.000 0.960 135 R CB 1.237 31.427 30.300 -0.184 0.000 1.076 135 R HN 0.488 nan 8.270 nan 0.000 0.475 136 R N 2.823 123.259 120.500 -0.107 0.000 2.531 136 R HA 0.216 4.556 4.340 0.000 0.000 0.293 136 R C -0.151 176.096 176.300 -0.087 0.000 1.124 136 R CA -0.671 55.380 56.100 -0.080 0.000 0.945 136 R CB 0.799 31.063 30.300 -0.060 0.000 1.195 136 R HN 0.962 nan 8.270 nan 0.000 0.433 137 N N 1.687 120.338 118.700 -0.081 0.000 1.476 137 N HA -0.308 4.432 4.740 0.000 0.000 0.130 137 N C -0.107 175.338 175.510 -0.108 0.000 0.863 137 N CA 0.994 53.999 53.050 -0.075 0.000 0.896 137 N CB -0.618 37.835 38.487 -0.057 0.000 1.018 137 N HN 0.614 nan 8.380 nan 0.000 0.624 138 N N 0.126 118.768 118.700 -0.097 0.000 2.416 138 N HA 0.172 4.912 4.740 0.000 0.000 0.215 138 N C -0.678 174.733 175.510 -0.164 0.000 1.208 138 N CA 0.777 53.755 53.050 -0.120 0.000 0.834 138 N CB 0.063 38.505 38.487 -0.075 0.000 1.072 138 N HN 0.447 nan 8.380 nan 0.000 0.472 139 T N -1.385 113.050 114.554 -0.200 0.000 2.812 139 T HA 0.453 4.803 4.350 0.000 0.000 0.294 139 T C -1.551 172.975 174.700 -0.290 0.000 1.159 139 T CA -0.613 61.363 62.100 -0.206 0.000 1.008 139 T CB 0.373 69.205 68.868 -0.061 0.000 1.289 139 T HN -0.071 nan 8.240 nan 0.000 0.514 140 F N 2.153 122.106 119.950 0.005 0.000 2.411 140 F HA 0.534 5.061 4.527 0.000 0.000 0.352 140 F C 0.413 176.217 175.800 0.006 0.000 1.123 140 F CA -0.931 57.073 58.000 0.007 0.000 1.044 140 F CB 1.130 40.144 39.000 0.023 0.000 1.135 140 F HN 0.265 nan 8.300 nan 0.000 0.461 141 L N 3.189 124.515 121.223 0.172 0.000 2.439 141 L HA 0.230 4.570 4.340 0.000 0.000 0.269 141 L C 0.703 177.644 176.870 0.118 0.000 1.179 141 L CA -0.392 54.503 54.840 0.092 0.000 0.828 141 L CB 0.877 42.944 42.059 0.013 0.000 1.106 141 L HN 0.689 nan 8.230 nan 0.000 0.467 142 S N 1.666 117.429 115.700 0.106 0.000 2.655 142 S HA 0.171 4.641 4.470 0.000 0.000 0.265 142 S C 0.790 175.490 174.600 0.166 0.000 1.240 142 S CA -0.725 57.553 58.200 0.130 0.000 0.986 142 S CB 1.059 64.328 63.200 0.115 0.000 0.985 142 S HN 0.511 nan 8.310 nan 0.000 0.562 143 L N 0.277 121.635 121.223 0.224 0.000 2.131 143 L HA 0.066 4.406 4.340 0.000 0.000 0.210 143 L C 2.708 179.787 176.870 0.349 0.000 1.092 143 L CA 1.561 56.606 54.840 0.341 0.000 0.759 143 L CB -0.836 41.414 42.059 0.318 0.000 0.903 143 L HN 0.798 nan 8.230 nan 0.000 0.435 144 R N 0.045 120.687 120.500 0.237 0.000 2.062 144 R HA -0.128 4.212 4.340 0.000 0.000 0.231 144 R C 1.906 178.298 176.300 0.154 0.000 1.136 144 R CA 1.706 57.922 56.100 0.194 0.000 0.948 144 R CB -0.889 29.499 30.300 0.146 0.000 0.845 144 R HN 0.299 nan 8.270 nan 0.000 0.430 145 D N -0.421 120.045 120.400 0.109 0.000 2.149 145 D HA -0.163 4.477 4.640 0.000 0.000 0.194 145 D C 1.806 178.124 176.300 0.029 0.000 1.001 145 D CA 1.730 55.766 54.000 0.059 0.000 0.849 145 D CB -0.090 40.734 40.800 0.041 0.000 0.939 145 D HN 0.153 nan 8.370 nan 0.000 0.449 146 V N -0.462 119.458 119.914 0.010 0.000 2.446 146 V HA -0.112 4.008 4.120 0.000 0.000 0.244 146 V C 1.807 177.832 176.094 -0.114 0.000 1.039 146 V CA 1.138 63.352 62.300 -0.143 0.000 1.045 146 V CB -0.344 31.262 31.823 -0.362 0.000 0.681 146 V HN 0.071 nan 8.190 nan 0.000 0.459 147 F N 0.025 120.061 119.950 0.142 0.000 2.717 147 F HA 0.513 5.040 4.527 0.000 0.000 0.295 147 F C 1.881 177.747 175.800 0.111 0.000 1.117 147 F CA 0.461 58.542 58.000 0.134 0.000 1.361 147 F CB -0.628 38.349 39.000 -0.040 0.000 1.112 147 F HN 0.243 nan 8.300 nan 0.000 0.594 148 G N 2.112 111.055 108.800 0.238 0.000 2.632 148 G HA2 -0.479 3.481 3.960 0.000 0.000 0.322 148 G HA3 -0.479 3.481 3.960 0.000 0.000 0.322 148 G C 1.294 176.269 174.900 0.126 0.000 1.326 148 G CA 0.947 46.135 45.100 0.147 0.000 0.986 148 G HN 0.504 nan 8.290 nan 0.000 0.541 149 K N -0.119 120.335 120.400 0.090 0.000 2.366 149 K HA -0.106 4.214 4.320 0.000 0.000 0.202 149 K C 1.487 178.122 176.600 0.058 0.000 1.045 149 K CA 2.271 58.593 56.287 0.058 0.000 0.934 149 K CB -0.148 32.380 32.500 0.047 0.000 0.746 149 K HN 0.365 nan 8.250 nan 0.000 0.470 150 D N 0.522 120.991 120.400 0.115 0.000 2.312 150 D HA -0.021 4.619 4.640 0.000 0.000 0.211 150 D C 0.018 176.286 176.300 -0.055 0.000 0.964 150 D CA 0.576 54.628 54.000 0.088 0.000 0.877 150 D CB 0.068 41.012 40.800 0.239 0.000 0.924 150 D HN 0.202 nan 8.370 nan 0.000 0.515 151 L N 1.145 122.323 121.223 -0.076 0.000 2.322 151 L HA 0.421 4.761 4.340 0.000 0.000 0.281 151 L C -0.472 176.262 176.870 -0.227 0.000 1.014 151 L CA -0.784 53.908 54.840 -0.246 0.000 0.815 151 L CB 1.167 43.054 42.059 -0.287 0.000 1.247 151 L HN -0.078 nan 8.230 nan 0.000 0.421 152 I N 0.933 121.322 120.570 -0.302 0.000 3.108 152 I HA 0.606 4.776 4.170 0.000 0.000 0.312 152 I C -1.611 174.288 176.117 -0.363 0.000 1.095 152 I CA -0.881 60.285 61.300 -0.222 0.000 1.000 152 I CB 2.281 40.218 38.000 -0.105 0.000 1.229 152 I HN 0.544 nan 8.210 nan 0.000 0.454 153 Y N 0.378 120.666 120.300 -0.019 0.000 2.446 153 Y HA 0.571 5.121 4.550 0.000 0.000 0.345 153 Y C -0.131 175.941 175.900 0.287 0.000 0.984 153 Y CA -0.621 57.546 58.100 0.112 0.000 1.058 153 Y CB 2.634 41.165 38.460 0.119 0.000 1.220 153 Y HN 0.522 nan 8.280 nan 0.000 0.455 154 T N 4.240 119.049 114.554 0.424 0.000 2.855 154 T HA 0.527 4.877 4.350 0.000 0.000 0.281 154 T C -1.468 173.239 174.700 0.012 0.000 1.007 154 T CA -0.537 61.681 62.100 0.197 0.000 1.009 154 T CB 1.055 69.918 68.868 -0.008 0.000 0.983 154 T HN 0.377 nan 8.240 nan 0.000 0.455 155 L N 3.512 124.535 121.223 -0.334 0.000 2.346 155 L HA 0.630 4.971 4.340 0.000 0.000 0.276 155 L C -1.854 174.815 176.870 -0.334 0.000 1.006 155 L CA -0.635 53.894 54.840 -0.519 0.000 0.817 155 L CB 1.077 42.416 42.059 -1.200 0.000 1.272 155 L HN 0.636 nan 8.230 nan 0.000 0.421 156 Y N 5.521 125.861 120.300 0.066 0.000 2.363 156 Y HA 0.528 5.078 4.550 0.000 0.000 0.325 156 Y C -0.882 175.130 175.900 0.186 0.000 0.984 156 Y CA -0.578 57.605 58.100 0.138 0.000 1.248 156 Y CB 0.997 39.552 38.460 0.158 0.000 1.116 156 Y HN 0.570 nan 8.280 nan 0.000 0.470 157 Y N 0.527 120.909 120.300 0.136 0.000 2.570 157 Y HA 0.895 5.445 4.550 0.000 0.000 0.345 157 Y C -1.108 174.853 175.900 0.101 0.000 1.014 157 Y CA -2.133 55.911 58.100 -0.094 0.000 1.063 157 Y CB 1.594 40.037 38.460 -0.028 0.000 1.272 157 Y HN 0.548 nan 8.280 nan 0.000 0.477 158 W N 0.187 121.511 121.300 0.039 0.000 3.003 158 W HA 0.784 5.444 4.660 0.000 0.000 0.362 158 W C -1.912 174.570 176.519 -0.062 0.000 1.213 158 W CA -1.611 55.716 57.345 -0.030 0.000 1.157 158 W CB 1.002 30.411 29.460 -0.085 0.000 1.493 158 W HN 0.500 nan 8.180 nan 0.000 0.589 163 S N 1.495 117.178 115.700 -0.029 0.000 2.526 163 S HA 0.438 4.909 4.470 0.000 0.000 0.220 163 S C 0.918 175.483 174.600 -0.058 0.000 1.017 163 S CA 0.261 58.428 58.200 -0.055 0.000 0.930 163 S CB 0.217 63.384 63.200 -0.055 0.000 0.856 163 S HN 1.125 nan 8.310 nan 0.000 0.497 164 G N 0.986 109.771 108.800 -0.026 0.000 2.502 164 G HA2 0.588 4.548 3.960 0.000 0.000 0.305 164 G HA3 0.588 4.548 3.960 0.000 0.000 0.305 164 G C -0.818 174.083 174.900 0.003 0.000 1.190 164 G CA -0.800 44.286 45.100 -0.022 0.000 0.933 164 G HN 0.263 nan 8.290 nan 0.000 0.503 165 K N -0.188 120.208 120.400 -0.006 0.000 2.185 165 K HA 0.548 4.868 4.320 0.000 0.000 0.240 165 K C -0.457 176.086 176.600 -0.095 0.000 0.983 165 K CA -0.609 55.687 56.287 0.015 0.000 0.873 165 K CB 1.991 34.533 32.500 0.070 0.000 1.118 165 K HN 0.400 nan 8.250 nan 0.000 0.441 166 K N 0.438 120.676 120.400 -0.270 0.000 2.482 166 K HA 0.424 4.745 4.320 0.000 0.000 0.257 166 K C -1.084 175.290 176.600 -0.377 0.000 0.969 166 K CA -0.878 55.139 56.287 -0.451 0.000 0.842 166 K CB 2.246 34.182 32.500 -0.941 0.000 1.359 166 K HN 0.796 nan 8.250 nan 0.000 0.441 167 T N -2.142 112.315 114.554 -0.162 0.000 2.900 167 T HA 0.835 5.185 4.350 0.000 0.000 0.303 167 T C -1.198 173.549 174.700 0.078 0.000 1.142 167 T CA -0.938 61.115 62.100 -0.078 0.000 1.007 167 T CB 1.984 70.741 68.868 -0.185 0.000 1.156 167 T HN 0.693 nan 8.240 nan 0.000 0.490 168 A N 1.637 124.502 122.820 0.075 0.000 2.572 168 A HA 0.866 5.186 4.320 0.000 0.000 0.295 168 A C -1.090 176.634 177.584 0.234 0.000 1.072 168 A CA -1.073 51.063 52.037 0.165 0.000 0.691 168 A CB 1.649 20.782 19.000 0.222 0.000 1.291 168 A HN 0.876 nan 8.150 nan 0.000 0.404 169 K N -0.113 120.434 120.400 0.246 0.000 2.395 169 K HA 0.827 5.147 4.320 0.000 0.000 0.247 169 K C -1.026 175.644 176.600 0.118 0.000 0.973 169 K CA -0.641 55.788 56.287 0.238 0.000 0.828 169 K CB 2.388 34.942 32.500 0.091 0.000 1.272 169 K HN 0.700 nan 8.250 nan 0.000 0.439 170 T N -0.353 114.175 114.554 -0.043 0.000 2.923 170 T HA 0.244 4.594 4.350 0.000 0.000 0.311 170 T C -0.473 174.149 174.700 -0.130 0.000 1.183 170 T CA -0.669 61.304 62.100 -0.212 0.000 1.020 170 T CB 1.071 69.563 68.868 -0.627 0.000 1.165 170 T HN 0.509 nan 8.240 nan 0.000 0.482 171 N N 1.497 120.138 118.700 -0.098 0.000 2.412 171 N HA 0.102 4.843 4.740 0.000 0.000 0.184 171 N C 1.032 176.519 175.510 -0.038 0.000 1.101 171 N CA 0.669 53.686 53.050 -0.054 0.000 0.881 171 N CB 0.434 38.900 38.487 -0.037 0.000 0.969 171 N HN 0.865 nan 8.380 nan 0.000 0.459 172 T N -2.355 112.154 114.554 -0.075 0.000 2.769 172 T HA 0.323 4.673 4.350 0.000 0.000 0.258 172 T C 0.479 175.154 174.700 -0.043 0.000 1.008 172 T CA -0.419 61.651 62.100 -0.051 0.000 1.021 172 T CB 0.517 69.334 68.868 -0.086 0.000 1.788 172 T HN -0.257 nan 8.240 nan 0.000 0.577 173 N N 0.558 119.199 118.700 -0.098 0.000 2.275 173 N HA 0.322 5.062 4.740 0.000 0.000 0.236 173 N C -1.008 174.337 175.510 -0.274 0.000 1.154 173 N CA -0.252 52.689 53.050 -0.181 0.000 0.866 173 N CB 0.488 38.901 38.487 -0.124 0.000 1.093 173 N HN 0.554 nan 8.380 nan 0.000 0.515 174 E N -0.345 119.655 120.200 -0.334 0.000 2.293 174 E HA 0.371 4.721 4.350 0.000 0.000 0.270 174 E C -1.141 175.190 176.600 -0.447 0.000 0.879 174 E CA -0.663 55.565 56.400 -0.287 0.000 0.756 174 E CB 1.860 31.470 29.700 -0.150 0.000 1.208 174 E HN -0.048 nan 8.360 nan 0.000 0.428 175 F N 1.425 121.292 119.950 -0.138 0.000 2.508 175 F HA 0.456 4.984 4.527 0.000 0.000 0.325 175 F C -0.466 175.230 175.800 -0.174 0.000 1.090 175 F CA -1.076 56.832 58.000 -0.153 0.000 0.945 175 F CB 1.302 40.176 39.000 -0.211 0.000 1.156 175 F HN 0.207 nan 8.300 nan 0.000 0.463 176 L N 5.861 127.103 121.223 0.032 0.000 2.388 176 L HA 0.621 4.961 4.340 0.000 0.000 0.267 176 L C -0.737 176.098 176.870 -0.057 0.000 0.995 176 L CA -0.560 54.257 54.840 -0.038 0.000 0.864 176 L CB 0.629 42.666 42.059 -0.035 0.000 1.216 176 L HN 0.551 nan 8.230 nan 0.000 0.430 177 I N -0.442 120.045 120.570 -0.139 0.000 2.957 177 I HA 0.656 4.827 4.170 0.000 0.000 0.310 177 I C -0.909 175.120 176.117 -0.147 0.000 1.063 177 I CA -0.797 60.404 61.300 -0.165 0.000 1.033 177 I CB 2.147 39.923 38.000 -0.373 0.000 1.230 177 I HN 0.280 nan 8.210 nan 0.000 0.447 178 D N 3.343 123.691 120.400 -0.087 0.000 2.256 178 D HA 0.463 5.103 4.640 0.000 0.000 0.250 178 D C -0.473 175.772 176.300 -0.092 0.000 1.093 178 D CA 0.087 54.057 54.000 -0.050 0.000 0.882 178 D CB 2.283 43.092 40.800 0.016 0.000 1.185 178 D HN 0.533 nan 8.370 nan 0.000 0.437 179 V N -0.898 118.973 119.914 -0.070 0.000 2.638 179 V HA 0.355 4.475 4.120 0.000 0.000 0.306 179 V C -0.331 175.863 176.094 0.167 0.000 1.052 179 V CA -1.093 61.169 62.300 -0.064 0.000 0.885 179 V CB 2.248 33.949 31.823 -0.204 0.000 0.999 179 V HN 0.248 nan 8.190 nan 0.000 0.424 180 D N 3.744 124.346 120.400 0.337 0.000 2.382 180 D HA 0.097 4.737 4.640 0.000 0.000 0.259 180 D C 0.342 176.769 176.300 0.212 0.000 1.224 180 D CA 0.368 54.505 54.000 0.229 0.000 0.894 180 D CB 1.310 42.230 40.800 0.200 0.000 1.127 180 D HN 0.750 nan 8.370 nan 0.000 0.487 181 K N 1.165 121.646 120.400 0.135 0.000 2.559 181 K HA -0.007 4.313 4.320 0.000 0.000 0.279 181 K C 1.268 177.923 176.600 0.092 0.000 0.967 181 K CA 0.992 57.343 56.287 0.107 0.000 1.000 181 K CB 0.311 32.853 32.500 0.070 0.000 0.890 181 K HN 0.594 nan 8.250 nan 0.000 0.501 182 G N 2.581 111.430 108.800 0.082 0.000 3.909 182 G HA2 -0.320 3.641 3.960 0.000 0.000 0.218 182 G HA3 -0.320 3.641 3.960 0.000 0.000 0.218 182 G C -0.352 174.574 174.900 0.043 0.000 1.404 182 G CA 0.327 45.459 45.100 0.055 0.000 0.905 182 G HN 0.729 nan 8.290 nan 0.000 0.589 183 E N 1.835 122.048 120.200 0.022 0.000 2.415 183 E HA 0.200 4.550 4.350 0.000 0.000 0.262 183 E C 0.351 176.894 176.600 -0.096 0.000 1.038 183 E CA -0.144 56.217 56.400 -0.065 0.000 0.921 183 E CB 0.509 30.120 29.700 -0.148 0.000 0.950 183 E HN 0.490 nan 8.360 nan 0.000 0.438 184 N N 2.220 120.834 118.700 -0.144 0.000 2.514 184 N HA 0.060 4.800 4.740 0.000 0.000 0.277 184 N C -1.409 173.910 175.510 -0.318 0.000 1.126 184 N CA -0.064 52.917 53.050 -0.114 0.000 0.978 184 N CB 0.487 38.939 38.487 -0.059 0.000 1.106 184 N HN 0.295 nan 8.380 nan 0.000 0.461 185 Y N 1.332 121.520 120.300 -0.187 0.000 2.429 185 Y HA 0.410 4.960 4.550 0.000 0.000 0.342 185 Y C 0.034 175.386 175.900 -0.913 0.000 1.004 185 Y CA -0.600 57.198 58.100 -0.504 0.000 1.075 185 Y CB 1.595 39.739 38.460 -0.527 0.000 1.214 185 Y HN 0.415 nan 8.280 nan 0.000 0.455 186 c N 3.525 121.442 118.600 -1.138 0.000 2.507 186 c HA 0.711 5.281 4.570 0.000 0.000 0.319 186 c C -0.947 172.156 174.090 -1.645 0.000 1.208 186 c CA -1.133 54.388 56.329 -1.347 0.000 1.619 186 c CB -0.127 41.605 42.510 -1.297 0.000 2.230 186 c HN 0.614 nan 8.230 nan 0.000 0.492 187 F N 1.166 120.704 119.950 -0.688 0.000 2.577 187 F HA 0.742 5.269 4.527 0.000 0.000 0.318 187 F C 0.338 175.936 175.800 -0.337 0.000 1.065 187 F CA -0.561 57.138 58.000 -0.501 0.000 0.929 187 F CB 1.660 40.358 39.000 -0.503 0.000 1.237 187 F HN 0.470 nan 8.300 nan 0.000 0.468 188 S N 1.270 116.995 115.700 0.042 0.000 2.543 188 S HA 0.785 5.256 4.470 0.000 0.000 0.271 188 S C -1.527 173.174 174.600 0.168 0.000 1.148 188 S CA -0.612 57.652 58.200 0.108 0.000 0.914 188 S CB 1.256 64.566 63.200 0.184 0.000 1.096 188 S HN 0.926 nan 8.310 nan 0.000 0.471 189 V N 2.216 122.219 119.914 0.149 0.000 3.001 189 V HA 0.812 4.932 4.120 0.000 0.000 0.314 189 V C -0.994 175.268 176.094 0.281 0.000 1.099 189 V CA -0.640 61.782 62.300 0.203 0.000 0.989 189 V CB 1.745 33.662 31.823 0.157 0.000 1.040 189 V HN 0.927 nan 8.190 nan 0.000 0.434 190 Q N 1.433 121.449 119.800 0.361 0.000 2.323 190 Q HA 0.783 5.123 4.340 0.000 0.000 0.271 190 Q C -0.632 175.554 176.000 0.311 0.000 1.048 190 Q CA -0.626 55.363 55.803 0.310 0.000 0.792 190 Q CB 2.190 31.132 28.738 0.340 0.000 1.280 190 Q HN 1.350 nan 8.270 nan 0.000 0.441 191 A N 2.669 125.607 122.820 0.196 0.000 2.331 191 A HA 0.662 4.982 4.320 0.000 0.000 0.283 191 A C -0.835 176.627 177.584 -0.203 0.000 1.142 191 A CA -0.264 51.684 52.037 -0.149 0.000 0.812 191 A CB 0.646 19.599 19.000 -0.077 0.000 1.074 191 A HN 0.473 nan 8.150 nan 0.000 0.497 192 V N 2.832 122.547 119.914 -0.332 0.000 2.841 192 V HA 0.462 4.582 4.120 0.000 0.000 0.310 192 V C -0.523 175.388 176.094 -0.305 0.000 1.090 192 V CA -0.258 61.905 62.300 -0.229 0.000 0.930 192 V CB 1.997 33.751 31.823 -0.116 0.000 1.014 192 V HN 0.748 nan 8.190 nan 0.000 0.425 193 I N 5.312 125.719 120.570 -0.271 0.000 2.595 193 I HA 0.282 4.452 4.170 0.000 0.000 0.275 193 I C -1.411 174.611 176.117 -0.158 0.000 1.092 193 I CA -1.624 59.505 61.300 -0.285 0.000 1.145 193 I CB 2.409 40.144 38.000 -0.441 0.000 1.276 193 I HN 0.491 nan 8.210 nan 0.000 0.497 194 P HA -0.247 nan 4.420 nan 0.000 0.216 194 P C 1.524 178.802 177.300 -0.037 0.000 1.154 194 P CA 1.740 64.805 63.100 -0.059 0.000 0.865 194 P CB 0.110 31.782 31.700 -0.046 0.000 0.789 195 S N -0.899 114.785 115.700 -0.028 0.000 2.419 195 S HA -0.130 4.340 4.470 0.000 0.000 0.235 195 S C 1.337 175.935 174.600 -0.004 0.000 1.019 195 S CA 0.292 58.491 58.200 -0.001 0.000 0.982 195 S CB -1.028 62.189 63.200 0.028 0.000 0.789 195 S HN 0.097 nan 8.310 nan 0.000 0.490 196 R N 1.444 121.928 120.500 -0.027 0.000 2.698 196 R HA 0.117 4.457 4.340 0.000 0.000 0.266 196 R C 1.837 178.127 176.300 -0.018 0.000 1.026 196 R CA 0.815 56.899 56.100 -0.027 0.000 1.102 196 R CB 0.322 30.583 30.300 -0.064 0.000 0.978 196 R HN 0.633 nan 8.270 nan 0.000 0.436 197 T N -1.485 113.063 114.554 -0.010 0.000 2.898 197 T HA 0.053 4.403 4.350 0.000 0.000 0.241 197 T C 1.009 175.706 174.700 -0.006 0.000 1.024 197 T CA 0.438 62.536 62.100 -0.004 0.000 1.174 197 T CB -0.031 68.839 68.868 0.003 0.000 0.873 197 T HN 0.410 nan 8.240 nan 0.000 0.422 198 V N -0.310 119.600 119.914 -0.007 0.000 2.815 198 V HA 0.566 4.686 4.120 0.000 0.000 0.314 198 V C -0.334 175.750 176.094 -0.017 0.000 1.064 198 V CA -1.140 61.158 62.300 -0.004 0.000 0.952 198 V CB 0.634 32.464 31.823 0.011 0.000 1.020 198 V HN 0.729 nan 8.190 nan 0.000 0.439 199 N N 1.353 120.044 118.700 -0.015 0.000 2.740 199 N HA -0.209 4.532 4.740 0.000 0.000 0.248 199 N C 1.142 176.615 175.510 -0.062 0.000 1.062 199 N CA 0.855 53.887 53.050 -0.030 0.000 0.704 199 N CB -0.478 37.995 38.487 -0.024 0.000 0.968 199 N HN 0.950 nan 8.380 nan 0.000 0.547 200 R N -0.081 120.385 120.500 -0.057 0.000 2.275 200 R HA 0.111 4.451 4.340 0.000 0.000 0.199 200 R C -0.074 176.170 176.300 -0.095 0.000 0.989 200 R CA 0.639 56.688 56.100 -0.084 0.000 1.016 200 R CB 0.185 30.448 30.300 -0.061 0.000 0.918 200 R HN 0.158 nan 8.270 nan 0.000 0.473 201 K N 1.327 121.690 120.400 -0.062 0.000 2.371 201 K HA 0.233 4.553 4.320 0.000 0.000 0.251 201 K C -0.626 175.953 176.600 -0.035 0.000 0.934 201 K CA -0.660 55.600 56.287 -0.045 0.000 0.798 201 K CB 2.289 34.792 32.500 0.004 0.000 1.204 201 K HN 0.117 nan 8.250 nan 0.000 0.427 202 S N 0.404 116.088 115.700 -0.026 0.000 2.661 202 S HA 0.175 4.645 4.470 0.000 0.000 0.265 202 S C 0.499 175.114 174.600 0.024 0.000 1.225 202 S CA -0.479 57.720 58.200 -0.003 0.000 0.986 202 S CB 1.236 64.449 63.200 0.021 0.000 1.008 202 S HN 0.534 nan 8.310 nan 0.000 0.565 203 T N 0.149 114.719 114.554 0.027 0.000 2.788 203 T HA 0.189 4.540 4.350 0.000 0.000 0.287 203 T C -0.365 174.364 174.700 0.048 0.000 1.007 203 T CA -0.479 61.637 62.100 0.025 0.000 1.005 203 T CB -0.236 68.642 68.868 0.017 0.000 1.012 203 T HN 0.636 nan 8.240 nan 0.000 0.530 204 D N 2.014 122.433 120.400 0.031 0.000 2.382 204 D HA 0.180 4.820 4.640 0.000 0.000 0.245 204 D C 0.550 176.888 176.300 0.063 0.000 1.120 204 D CA 0.105 54.134 54.000 0.048 0.000 0.890 204 D CB 1.083 41.883 40.800 -0.001 0.000 1.201 204 D HN 0.632 nan 8.370 nan 0.000 0.433 205 S N 2.120 117.872 115.700 0.088 0.000 2.617 205 S HA 0.354 4.824 4.470 0.000 0.000 0.259 205 S C -2.499 172.137 174.600 0.061 0.000 1.301 205 S CA -1.101 57.143 58.200 0.073 0.000 0.984 205 S CB 0.815 64.060 63.200 0.075 0.000 0.954 205 S HN 0.112 nan 8.310 nan 0.000 0.572 206 P HA 0.240 nan 4.420 nan 0.000 0.271 206 P C -0.775 176.554 177.300 0.049 0.000 1.218 206 P CA -0.480 62.650 63.100 0.050 0.000 0.780 206 P CB 0.380 32.108 31.700 0.045 0.000 0.901 207 V N 3.375 123.325 119.914 0.060 0.000 2.811 207 V HA 0.131 4.251 4.120 0.000 0.000 0.302 207 V C 0.558 176.654 176.094 0.003 0.000 1.063 207 V CA 0.527 62.853 62.300 0.042 0.000 1.088 207 V CB 0.311 32.203 31.823 0.114 0.000 0.982 207 V HN 0.507 nan 8.190 nan 0.000 0.485 208 E N 1.996 122.150 120.200 -0.076 0.000 2.275 208 E HA 0.469 4.819 4.350 0.000 0.000 0.270 208 E C -1.420 175.057 176.600 -0.205 0.000 0.882 208 E CA -0.307 56.041 56.400 -0.087 0.000 0.758 208 E CB 1.985 31.609 29.700 -0.127 0.000 1.195 208 E HN 0.712 nan 8.360 nan 0.000 0.419 209 c N 2.191 120.749 118.600 -0.070 0.000 2.719 209 c HA 0.585 5.155 4.570 0.000 0.000 0.327 209 c C 0.856 175.076 174.090 0.217 0.000 1.238 209 c CA -0.790 55.484 56.329 -0.091 0.000 1.727 209 c CB 0.918 43.383 42.510 -0.076 0.000 2.256 209 c HN 0.723 nan 8.230 nan 0.000 0.489 210 M N 0.000 119.746 119.600 0.244 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.545 55.300 0.409 0.000 0.988 210 M CB 0.000 32.810 32.600 0.350 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411