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 2f1d_1_J DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.911 174.900 0.018 0.000 0.946 10 G CA 0.000 45.108 45.100 0.014 0.000 0.502 11 R N 0.389 120.904 120.500 0.026 0.000 2.435 11 R HA 0.309 4.649 4.340 0.000 0.000 0.325 11 R C -0.011 176.306 176.300 0.029 0.000 1.149 11 R CA 0.305 56.421 56.100 0.026 0.000 0.995 11 R CB -0.199 30.119 30.300 0.031 0.000 1.008 11 R HN 0.291 nan 8.270 nan 0.000 0.470 12 I N 0.801 121.382 120.570 0.019 0.000 2.577 12 I HA 0.428 4.598 4.170 0.000 0.000 0.305 12 I C 0.772 176.895 176.117 0.011 0.000 0.986 12 I CA -0.684 60.627 61.300 0.018 0.000 1.189 12 I CB 2.112 40.119 38.000 0.011 0.000 1.355 12 I HN 0.586 nan 8.210 nan 0.000 0.476 13 G N 3.731 112.537 108.800 0.011 0.000 2.753 13 G HA2 0.447 4.407 3.960 0.000 0.000 0.282 13 G HA3 0.447 4.407 3.960 0.000 0.000 0.282 13 G C -1.313 173.593 174.900 0.010 0.000 1.512 13 G CA -0.301 44.802 45.100 0.006 0.000 1.076 13 G HN 0.588 nan 8.290 nan 0.000 0.545 14 E N 0.878 121.083 120.200 0.009 0.000 2.214 14 E HA 0.690 5.041 4.350 0.000 0.000 0.274 14 E C -0.843 175.764 176.600 0.013 0.000 0.977 14 E CA -0.588 55.821 56.400 0.015 0.000 0.827 14 E CB 2.218 31.924 29.700 0.010 0.000 1.130 14 E HN 0.248 nan 8.360 nan 0.000 0.394 15 V N 2.025 121.951 119.914 0.020 0.000 2.697 15 V HA 0.548 4.668 4.120 0.000 0.000 0.300 15 V C -0.414 175.692 176.094 0.019 0.000 1.115 15 V CA -0.851 61.456 62.300 0.012 0.000 0.912 15 V CB 1.240 33.065 31.823 0.003 0.000 1.024 15 V HN 0.694 nan 8.190 nan 0.000 0.431 16 K N 3.157 123.566 120.400 0.014 0.000 2.203 16 K HA 0.981 5.301 4.320 0.000 0.000 0.251 16 K C -0.486 176.117 176.600 0.006 0.000 0.944 16 K CA -0.974 55.322 56.287 0.015 0.000 0.829 16 K CB 2.395 34.906 32.500 0.017 0.000 1.125 16 K HN 0.737 nan 8.250 nan 0.000 0.430 17 R N 1.163 121.665 120.500 0.004 0.000 2.523 17 R HA 0.485 4.825 4.340 0.000 0.000 0.278 17 R C -2.060 174.238 176.300 -0.002 0.000 1.150 17 R CA -0.452 55.646 56.100 -0.003 0.000 0.987 17 R CB 1.913 32.208 30.300 -0.009 0.000 1.232 17 R HN 0.462 nan 8.270 nan 0.000 0.424 18 V N 2.780 122.692 119.914 -0.003 0.000 2.540 18 V HA 0.559 4.679 4.120 0.000 0.000 0.302 18 V C 0.249 176.338 176.094 -0.009 0.000 1.035 18 V CA -0.701 61.597 62.300 -0.003 0.000 0.873 18 V CB 1.888 33.711 31.823 0.001 0.000 0.992 18 V HN 0.937 nan 8.190 nan 0.000 0.428 19 T N 0.300 114.847 114.554 -0.012 0.000 2.910 19 T HA 0.655 5.005 4.350 0.000 0.000 0.287 19 T C 1.151 175.842 174.700 -0.016 0.000 1.050 19 T CA -0.013 62.074 62.100 -0.021 0.000 1.011 19 T CB 1.841 70.685 68.868 -0.040 0.000 1.195 19 T HN 0.741 nan 8.240 nan 0.000 0.540 20 K N 0.363 120.750 120.400 -0.022 0.000 2.113 20 K HA -0.158 4.162 4.320 0.000 0.000 0.208 20 K C 1.884 178.483 176.600 -0.001 0.000 1.047 20 K CA 2.474 58.754 56.287 -0.011 0.000 0.928 20 K CB -1.312 31.178 32.500 -0.017 0.000 0.716 20 K HN 0.868 nan 8.250 nan 0.000 0.446 21 E N -0.470 119.716 120.200 -0.023 0.000 2.060 21 E HA 0.057 4.407 4.350 0.000 0.000 0.189 21 E C 1.290 177.920 176.600 0.050 0.000 0.974 21 E CA 1.265 57.668 56.400 0.005 0.000 0.808 21 E CB 0.383 30.005 29.700 -0.131 0.000 0.768 21 E HN 0.745 nan 8.360 nan 0.000 0.453 22 T N -1.819 112.750 114.554 0.024 0.000 2.887 22 T HA 0.433 4.783 4.350 0.000 0.000 0.292 22 T C -0.932 173.780 174.700 0.020 0.000 1.087 22 T CA -1.053 61.069 62.100 0.037 0.000 1.009 22 T CB 1.729 70.622 68.868 0.042 0.000 1.203 22 T HN -0.050 nan 8.240 nan 0.000 0.518 23 N N 0.678 119.391 118.700 0.021 0.000 2.480 23 N HA 0.510 5.250 4.740 0.000 0.000 0.289 23 N C -1.916 173.601 175.510 0.011 0.000 1.073 23 N CA -0.320 52.738 53.050 0.014 0.000 0.885 23 N CB 2.186 40.682 38.487 0.015 0.000 1.421 23 N HN 0.572 nan 8.380 nan 0.000 0.503 24 V N 1.523 121.441 119.914 0.007 0.000 2.789 24 V HA 0.619 4.739 4.120 0.000 0.000 0.311 24 V C -0.541 175.558 176.094 0.008 0.000 1.073 24 V CA -0.619 61.683 62.300 0.003 0.000 0.921 24 V CB 1.885 33.708 31.823 -0.001 0.000 1.009 24 V HN 0.720 nan 8.190 nan 0.000 0.426 25 S N 3.613 119.319 115.700 0.009 0.000 2.572 25 S HA 0.877 5.347 4.470 0.000 0.000 0.274 25 S C -1.713 172.914 174.600 0.045 0.000 1.150 25 S CA -0.398 57.824 58.200 0.036 0.000 0.944 25 S CB 1.834 65.068 63.200 0.058 0.000 1.071 25 S HN 0.633 nan 8.310 nan 0.000 0.479 26 V N 2.251 122.215 119.914 0.083 0.000 2.891 26 V HA 0.897 5.017 4.120 0.000 0.000 0.304 26 V C -0.254 175.912 176.094 0.120 0.000 1.171 26 V CA -0.557 61.797 62.300 0.091 0.000 0.943 26 V CB 1.654 33.498 31.823 0.034 0.000 1.037 26 V HN 1.198 nan 8.190 nan 0.000 0.427 27 K N 3.760 124.258 120.400 0.163 0.000 2.443 27 K HA 0.952 5.272 4.320 0.000 0.000 0.252 27 K C -1.343 175.309 176.600 0.087 0.000 0.933 27 K CA -0.425 55.922 56.287 0.100 0.000 0.792 27 K CB 2.057 34.594 32.500 0.062 0.000 1.185 27 K HN 0.708 nan 8.250 nan 0.000 0.425 28 I N 2.124 122.723 120.570 0.049 0.000 2.534 28 I HA 0.339 4.509 4.170 0.000 0.000 0.288 28 I C -0.953 175.194 176.117 0.049 0.000 1.077 28 I CA -1.177 60.147 61.300 0.041 0.000 1.051 28 I CB 2.456 40.450 38.000 -0.011 0.000 1.234 28 I HN 0.680 nan 8.210 nan 0.000 0.425 29 N N 6.489 125.244 118.700 0.092 0.000 2.476 29 N HA 0.371 5.111 4.740 0.000 0.000 0.257 29 N C 0.582 176.216 175.510 0.207 0.000 0.970 29 N CA -0.317 52.798 53.050 0.108 0.000 0.938 29 N CB 1.789 40.328 38.487 0.086 0.000 1.144 29 N HN 0.632 nan 8.380 nan 0.000 0.500 30 L N 1.138 122.473 121.223 0.187 0.000 2.201 30 L HA -0.019 4.321 4.340 0.000 0.000 0.212 30 L C 0.160 177.151 176.870 0.202 0.000 1.105 30 L CA 1.022 56.047 54.840 0.309 0.000 0.775 30 L CB 0.077 42.243 42.059 0.180 0.000 0.913 30 L HN 0.400 nan 8.230 nan 0.000 0.440 31 D N 0.326 120.785 120.400 0.098 0.000 3.123 31 D HA 0.224 4.864 4.640 0.000 0.000 0.305 31 D C 0.612 176.916 176.300 0.005 0.000 1.373 31 D CA 0.106 54.122 54.000 0.026 0.000 0.889 31 D CB 0.867 41.679 40.800 0.020 0.000 1.070 31 D HN 0.169 nan 8.370 nan 0.000 0.494 32 G N -0.038 108.762 108.800 -0.000 0.000 2.782 32 G HA2 0.339 4.299 3.960 0.000 0.000 0.201 32 G HA3 0.339 4.299 3.960 0.000 0.000 0.201 32 G C 0.382 175.256 174.900 -0.043 0.000 1.374 32 G CA -0.136 44.962 45.100 -0.002 0.000 1.039 32 G HN 0.125 nan 8.290 nan 0.000 0.576 33 T N -3.143 111.391 114.554 -0.033 0.000 3.714 33 T HA 0.428 4.778 4.350 0.000 0.000 0.309 33 T C 1.045 175.720 174.700 -0.042 0.000 0.958 33 T CA 0.998 63.069 62.100 -0.048 0.000 1.010 33 T CB -0.598 68.250 68.868 -0.034 0.000 1.202 33 T HN 2.285 nan 8.240 nan 0.000 0.476 34 G N 1.090 109.869 108.800 -0.036 0.000 2.198 34 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 34 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 34 G C -0.017 174.884 174.900 0.001 0.000 1.042 34 G CA 0.029 45.114 45.100 -0.023 0.000 0.791 34 G HN 0.960 nan 8.290 nan 0.000 0.502 35 V N 0.588 120.514 119.914 0.020 0.000 2.415 35 V HA 0.527 4.647 4.120 0.000 0.000 0.267 35 V C 0.991 177.109 176.094 0.040 0.000 1.042 35 V CA 0.221 62.536 62.300 0.026 0.000 1.000 35 V CB 0.958 32.800 31.823 0.032 0.000 1.015 35 V HN 1.145 nan 8.190 nan 0.000 0.478 36 A N 4.100 126.936 122.820 0.026 0.000 2.260 36 A HA 0.603 4.923 4.320 0.000 0.000 0.312 36 A C -0.107 177.491 177.584 0.024 0.000 1.321 36 A CA -0.292 51.757 52.037 0.020 0.000 0.928 36 A CB 0.204 19.204 19.000 0.001 0.000 1.158 36 A HN 0.824 nan 8.150 nan 0.000 0.542 37 D N 1.450 121.869 120.400 0.032 0.000 2.517 37 D HA 0.391 5.032 4.640 0.000 0.000 0.263 37 D C -1.121 175.159 176.300 -0.033 0.000 1.233 37 D CA 0.198 54.219 54.000 0.035 0.000 0.849 37 D CB 0.670 41.545 40.800 0.125 0.000 1.261 37 D HN 0.203 nan 8.370 nan 0.000 0.516 38 S N 0.902 116.568 115.700 -0.056 0.000 2.707 38 S HA 0.557 5.027 4.470 0.000 0.000 0.303 38 S C -1.052 173.500 174.600 -0.080 0.000 1.132 38 S CA -0.673 57.471 58.200 -0.094 0.000 1.046 38 S CB 1.711 64.857 63.200 -0.090 0.000 1.004 38 S HN 0.151 nan 8.310 nan 0.000 0.483 39 S N 1.960 117.605 115.700 -0.092 0.000 2.733 39 S HA 0.425 4.895 4.470 0.000 0.000 0.307 39 S C 0.562 175.128 174.600 -0.057 0.000 1.127 39 S CA -0.631 57.533 58.200 -0.060 0.000 1.097 39 S CB 0.381 63.555 63.200 -0.043 0.000 1.003 39 S HN 0.707 nan 8.310 nan 0.000 0.477 40 S N 2.505 118.181 115.700 -0.040 0.000 2.559 40 S HA 0.384 4.854 4.470 0.000 0.000 0.226 40 S C 1.451 176.054 174.600 0.006 0.000 1.000 40 S CA 0.253 58.441 58.200 -0.020 0.000 0.948 40 S CB 0.343 63.531 63.200 -0.020 0.000 0.870 40 S HN 1.632 nan 8.310 nan 0.000 0.497 41 G N 1.808 110.612 108.800 0.007 0.000 2.168 41 G HA2 -0.239 3.721 3.960 0.000 0.000 0.263 41 G HA3 -0.239 3.721 3.960 0.000 0.000 0.263 41 G C 0.017 174.944 174.900 0.044 0.000 0.977 41 G CA 0.494 45.610 45.100 0.026 0.000 0.659 41 G HN 0.638 nan 8.290 nan 0.000 0.533 42 I N 0.459 121.052 120.570 0.038 0.000 2.502 42 I HA 0.210 4.380 4.170 0.000 0.000 0.276 42 I C -1.483 174.648 176.117 0.023 0.000 1.057 42 I CA -2.271 59.071 61.300 0.069 0.000 1.163 42 I CB 1.850 39.910 38.000 0.100 0.000 1.288 42 I HN -0.175 nan 8.210 nan 0.000 0.479 43 P HA -0.209 nan 4.420 nan 0.000 0.216 43 P C 1.569 178.867 177.300 -0.004 0.000 1.153 43 P CA 1.430 64.541 63.100 0.019 0.000 0.858 43 P CB 0.175 31.902 31.700 0.047 0.000 0.789 44 F N -0.173 119.704 119.950 -0.122 0.000 2.186 44 F HA -0.091 4.436 4.527 0.000 0.000 0.299 44 F C 1.952 177.545 175.800 -0.344 0.000 1.090 44 F CA 0.879 58.758 58.000 -0.201 0.000 1.307 44 F CB -0.800 38.028 39.000 -0.288 0.000 1.019 44 F HN -0.238 nan 8.300 nan 0.000 0.489 45 L N 0.349 121.333 121.223 -0.398 0.000 2.141 45 L HA -0.152 4.188 4.340 0.000 0.000 0.209 45 L C 1.856 178.452 176.870 -0.458 0.000 1.094 45 L CA 1.817 56.344 54.840 -0.522 0.000 0.763 45 L CB -1.033 40.836 42.059 -0.317 0.000 0.908 45 L HN 0.013 nan 8.230 nan 0.000 0.437 46 D N -1.433 118.799 120.400 -0.280 0.000 2.117 46 D HA -0.232 4.408 4.640 0.000 0.000 0.198 46 D C 1.999 178.160 176.300 -0.230 0.000 0.982 46 D CA 1.474 55.353 54.000 -0.203 0.000 0.828 46 D CB -0.208 40.528 40.800 -0.106 0.000 0.967 46 D HN 0.493 nan 8.370 nan 0.000 0.464 47 H N 0.082 118.928 119.070 -0.375 0.000 2.422 47 H HA -0.048 4.508 4.556 0.000 0.000 0.298 47 H C 1.836 176.867 175.328 -0.495 0.000 1.098 47 H CA 1.325 57.141 56.048 -0.386 0.000 1.315 47 H CB 0.043 29.552 29.762 -0.422 0.000 1.382 47 H HN -0.023 nan 8.280 nan 0.000 0.523 48 M N -0.641 118.491 119.600 -0.780 0.000 2.288 48 M HA -0.014 4.466 4.480 0.000 0.000 0.266 48 M C 2.186 177.966 176.300 -0.867 0.000 1.072 48 M CA 0.808 55.473 55.300 -1.058 0.000 1.132 48 M CB -0.488 31.132 32.600 -1.633 0.000 1.386 48 M HN 0.316 nan 8.290 nan 0.000 0.432 49 L N -0.254 120.613 121.223 -0.594 0.000 2.240 49 L HA -0.158 4.182 4.340 0.000 0.000 0.211 49 L C 1.823 178.593 176.870 -0.167 0.000 1.106 49 L CA 0.563 55.223 54.840 -0.300 0.000 0.793 49 L CB -0.641 41.299 42.059 -0.198 0.000 0.927 49 L HN 0.197 nan 8.230 nan 0.000 0.446 50 D N -0.186 120.093 120.400 -0.202 0.000 2.117 50 D HA -0.167 4.473 4.640 0.000 0.000 0.197 50 D C 2.324 178.568 176.300 -0.094 0.000 0.987 50 D CA 0.959 54.888 54.000 -0.119 0.000 0.829 50 D CB -0.085 40.647 40.800 -0.113 0.000 0.961 50 D HN 0.259 nan 8.370 nan 0.000 0.460 51 Q N -0.082 119.607 119.800 -0.185 0.000 2.167 51 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 51 Q C 2.250 178.305 176.000 0.092 0.000 0.970 51 Q CA 0.325 56.095 55.803 -0.054 0.000 0.855 51 Q CB -0.274 28.342 28.738 -0.203 0.000 0.911 51 Q HN 0.270 nan 8.270 nan 0.000 0.438 52 L N 0.644 121.909 121.223 0.069 0.000 2.056 52 L HA -0.042 4.298 4.340 0.000 0.000 0.207 52 L C 2.092 179.134 176.870 0.287 0.000 1.078 52 L CA 1.964 56.945 54.840 0.234 0.000 0.749 52 L CB -0.812 41.394 42.059 0.245 0.000 0.901 52 L HN 0.097 nan 8.230 nan 0.000 0.433 53 A N -1.756 121.174 122.820 0.184 0.000 1.897 53 A HA -0.162 4.158 4.320 0.000 0.000 0.215 53 A C 2.497 180.124 177.584 0.072 0.000 1.181 53 A CA 1.650 53.792 52.037 0.175 0.000 0.620 53 A CB -1.041 18.022 19.000 0.105 0.000 0.821 53 A HN 0.515 nan 8.150 nan 0.000 0.443 54 S N -0.956 114.774 115.700 0.049 0.000 2.348 54 S HA -0.221 4.249 4.470 0.000 0.000 0.221 54 S C 1.984 176.524 174.600 -0.100 0.000 1.033 54 S CA 1.569 59.752 58.200 -0.029 0.000 1.010 54 S CB -0.623 62.568 63.200 -0.015 0.000 0.891 54 S HN 0.712 nan 8.310 nan 0.000 0.442 55 H N -0.786 118.255 119.070 -0.049 0.000 2.482 55 H HA 0.145 4.701 4.556 0.000 0.000 0.286 55 H C 2.079 177.312 175.328 -0.159 0.000 1.017 55 H CA 0.981 56.980 56.048 -0.080 0.000 1.322 55 H CB -0.249 29.491 29.762 -0.037 0.000 1.426 55 H HN 0.573 nan 8.280 nan 0.000 0.546 56 G N 0.209 108.962 108.800 -0.077 0.000 2.986 56 G HA2 0.141 4.101 3.960 0.000 0.000 0.213 56 G HA3 0.141 4.101 3.960 0.000 0.000 0.213 56 G C 0.636 175.058 174.900 -0.797 0.000 1.156 56 G CA -0.317 44.519 45.100 -0.440 0.000 0.763 56 G HN 0.319 nan 8.290 nan 0.000 0.547 57 L N -0.048 120.917 121.223 -0.431 0.000 3.795 57 L HA -0.186 4.154 4.340 0.000 0.000 0.489 57 L C -0.590 176.001 176.870 -0.465 0.000 1.259 57 L CA -0.014 54.614 54.840 -0.354 0.000 0.765 57 L CB -1.976 39.907 42.059 -0.295 0.000 1.519 57 L HN 0.157 nan 8.230 nan 0.000 0.842 58 F N -0.939 119.000 119.950 -0.018 0.000 2.483 58 F HA 0.518 5.045 4.527 0.000 0.000 0.329 58 F C 0.931 176.732 175.800 0.001 0.000 1.064 58 F CA -0.937 57.059 58.000 -0.007 0.000 0.986 58 F CB 0.913 39.914 39.000 0.001 0.000 1.218 58 F HN -0.067 nan 8.300 nan 0.000 0.484 59 D N 1.336 121.861 120.400 0.209 0.000 2.198 59 D HA 0.442 5.082 4.640 0.000 0.000 0.245 59 D C -0.859 175.524 176.300 0.139 0.000 1.079 59 D CA -0.043 54.035 54.000 0.129 0.000 0.854 59 D CB 2.129 42.980 40.800 0.086 0.000 1.148 59 D HN 0.081 nan 8.370 nan 0.000 0.456 60 V N 3.415 123.400 119.914 0.119 0.000 2.443 60 V HA 0.155 4.276 4.120 0.000 0.000 0.293 60 V C -0.353 175.812 176.094 0.119 0.000 1.021 60 V CA -0.709 61.653 62.300 0.104 0.000 0.848 60 V CB 1.726 33.596 31.823 0.079 0.000 0.998 60 V HN 0.530 nan 8.190 nan 0.000 0.424 61 H N 4.427 123.510 119.070 0.021 0.000 2.505 61 H HA 0.772 5.328 4.556 0.000 0.000 0.338 61 H C -1.833 173.502 175.328 0.012 0.000 1.057 61 H CA -0.394 55.662 56.048 0.013 0.000 1.202 61 H CB 2.120 31.890 29.762 0.012 0.000 1.466 61 H HN 0.446 nan 8.280 nan 0.000 0.499 62 V N 6.072 125.743 119.914 -0.405 0.000 2.711 62 V HA 0.333 4.453 4.120 0.000 0.000 0.304 62 V C -0.492 175.396 176.094 -0.343 0.000 1.097 62 V CA -0.683 61.458 62.300 -0.265 0.000 0.906 62 V CB 2.146 33.903 31.823 -0.110 0.000 1.015 62 V HN 0.727 nan 8.190 nan 0.000 0.427 63 R N 2.548 122.897 120.500 -0.251 0.000 2.628 63 R HA 0.919 5.259 4.340 0.000 0.000 0.288 63 R C -0.880 175.383 176.300 -0.062 0.000 0.980 63 R CA 0.002 56.012 56.100 -0.149 0.000 0.891 63 R CB 2.151 32.376 30.300 -0.125 0.000 1.188 63 R HN 1.012 nan 8.270 nan 0.000 0.450 64 A N 1.515 124.313 122.820 -0.036 0.000 2.604 64 A HA 0.684 5.004 4.320 0.000 0.000 0.295 64 A C -1.462 176.125 177.584 0.006 0.000 1.067 64 A CA -0.736 51.296 52.037 -0.008 0.000 0.683 64 A CB 1.948 20.948 19.000 -0.001 0.000 1.281 64 A HN 0.591 nan 8.150 nan 0.000 0.407 65 T N 0.094 114.659 114.554 0.018 0.000 2.916 65 T HA 0.844 5.194 4.350 0.000 0.000 0.298 65 T C 0.053 174.782 174.700 0.047 0.000 1.031 65 T CA -0.096 62.021 62.100 0.029 0.000 0.993 65 T CB 1.893 70.774 68.868 0.021 0.000 1.045 65 T HN 1.844 nan 8.240 nan 0.000 0.454 66 G N 0.347 109.188 108.800 0.068 0.000 2.663 66 G HA2 0.519 4.479 3.960 0.000 0.000 0.299 66 G HA3 0.519 4.479 3.960 0.000 0.000 0.299 66 G C -1.307 173.684 174.900 0.152 0.000 1.372 66 G CA -0.939 44.222 45.100 0.101 0.000 0.781 66 G HN 0.549 nan 8.290 nan 0.000 0.491 67 D N 0.613 121.123 120.400 0.185 0.000 2.636 67 D HA 0.124 4.764 4.640 0.000 0.000 0.256 67 D C 1.893 178.269 176.300 0.126 0.000 1.280 67 D CA -0.045 54.085 54.000 0.217 0.000 0.910 67 D CB 0.408 41.280 40.800 0.121 0.000 1.045 67 D HN 0.121 nan 8.370 nan 0.000 0.472 68 V N 1.287 121.309 119.914 0.180 0.000 2.913 68 V HA -0.245 3.876 4.120 0.000 0.000 0.260 68 V C 2.341 178.487 176.094 0.086 0.000 1.098 68 V CA 1.356 63.712 62.300 0.094 0.000 1.121 68 V CB -0.868 31.009 31.823 0.091 0.000 0.714 68 V HN 0.630 nan 8.190 nan 0.000 0.487 69 H N -0.493 118.578 119.070 0.002 0.000 2.457 69 H HA -0.010 4.546 4.556 0.000 0.000 0.294 69 H C 2.011 177.329 175.328 -0.016 0.000 1.064 69 H CA 1.561 57.607 56.048 -0.004 0.000 1.330 69 H CB -0.258 29.506 29.762 0.003 0.000 1.395 69 H HN 0.441 nan 8.280 nan 0.000 0.541 70 I N -0.026 120.202 120.570 -0.570 0.000 2.296 70 I HA 0.008 4.178 4.170 0.000 0.000 0.242 70 I C 0.045 176.019 176.117 -0.238 0.000 1.087 70 I CA 0.972 62.018 61.300 -0.424 0.000 1.393 70 I CB 0.186 37.913 38.000 -0.455 0.000 1.093 70 I HN 0.107 nan 8.210 nan 0.000 0.421 71 D N -1.296 118.978 120.400 -0.210 0.000 2.720 71 D HA 0.095 4.735 4.640 0.000 0.000 0.239 71 D C -0.816 175.421 176.300 -0.105 0.000 1.218 71 D CA -0.433 53.468 54.000 -0.164 0.000 0.748 71 D CB 1.290 41.938 40.800 -0.253 0.000 1.387 71 D HN -0.172 nan 8.370 nan 0.000 0.438 72 D N -0.251 120.112 120.400 -0.062 0.000 2.363 72 D HA -0.032 4.608 4.640 0.000 0.000 0.226 72 D C 1.376 177.658 176.300 -0.029 0.000 1.020 72 D CA 0.555 54.543 54.000 -0.021 0.000 0.892 72 D CB 0.016 40.811 40.800 -0.008 0.000 0.900 72 D HN 0.486 nan 8.370 nan 0.000 0.531 73 H N -0.346 118.633 119.070 -0.152 0.000 2.357 73 H HA -0.047 4.510 4.556 0.000 0.000 0.301 73 H C 1.752 177.053 175.328 -0.044 0.000 1.082 73 H CA 1.834 57.806 56.048 -0.128 0.000 1.342 73 H CB 0.161 29.834 29.762 -0.148 0.000 1.389 73 H HN 0.307 nan 8.280 nan 0.000 0.511 74 H N -1.620 117.498 119.070 0.078 0.000 2.333 74 H HA -0.071 4.485 4.556 0.000 0.000 0.302 74 H C 2.011 177.313 175.328 -0.044 0.000 1.075 74 H CA 1.237 57.308 56.048 0.039 0.000 1.348 74 H CB 0.220 30.016 29.762 0.057 0.000 1.393 74 H HN 0.324 nan 8.280 nan 0.000 0.509 75 T N 0.581 115.203 114.554 0.114 0.000 2.788 75 T HA -0.186 4.164 4.350 0.000 0.000 0.268 75 T C 1.857 176.573 174.700 0.026 0.000 1.044 75 T CA 1.152 63.289 62.100 0.062 0.000 1.139 75 T CB -0.280 68.629 68.868 0.069 0.000 0.867 75 T HN 0.449 nan 8.240 nan 0.000 0.454 76 N N 1.003 119.701 118.700 -0.003 0.000 2.120 76 N HA -0.172 4.568 4.740 0.000 0.000 0.188 76 N C 1.984 177.445 175.510 -0.082 0.000 1.024 76 N CA 1.592 54.652 53.050 0.016 0.000 0.852 76 N CB -0.044 38.431 38.487 -0.021 0.000 1.003 76 N HN 0.578 nan 8.380 nan 0.000 0.424 77 E N 0.199 120.235 120.200 -0.272 0.000 2.047 77 E HA -0.160 4.190 4.350 0.000 0.000 0.191 77 E C 1.124 177.618 176.600 -0.176 0.000 0.987 77 E CA 1.494 57.674 56.400 -0.368 0.000 0.799 77 E CB 0.026 29.462 29.700 -0.440 0.000 0.752 77 E HN 0.302 nan 8.360 nan 0.000 0.449 78 D N 0.274 120.616 120.400 -0.097 0.000 2.162 78 D HA -0.071 4.569 4.640 0.000 0.000 0.203 78 D C 2.087 178.356 176.300 -0.052 0.000 0.967 78 D CA 0.684 54.648 54.000 -0.061 0.000 0.840 78 D CB -0.090 40.691 40.800 -0.032 0.000 0.972 78 D HN 0.310 nan 8.370 nan 0.000 0.482 79 I N 1.375 121.931 120.570 -0.024 0.000 2.208 79 I HA -0.274 3.896 4.170 0.000 0.000 0.245 79 I C 2.461 178.544 176.117 -0.057 0.000 1.097 79 I CA 1.009 62.312 61.300 0.004 0.000 1.363 79 I CB -0.149 37.899 38.000 0.079 0.000 1.051 79 I HN -0.074 nan 8.210 nan 0.000 0.413 80 A N 0.904 123.629 122.820 -0.158 0.000 1.877 80 A HA -0.160 4.160 4.320 0.000 0.000 0.216 80 A C 2.240 179.637 177.584 -0.312 0.000 1.186 80 A CA 1.432 53.180 52.037 -0.482 0.000 0.620 80 A CB -0.864 17.774 19.000 -0.603 0.000 0.822 80 A HN 0.375 nan 8.150 nan 0.000 0.443 81 L N -0.672 120.438 121.223 -0.188 0.000 2.141 81 L HA -0.152 4.188 4.340 0.000 0.000 0.209 81 L C 3.018 179.833 176.870 -0.092 0.000 1.094 81 L CA 0.958 55.725 54.840 -0.122 0.000 0.763 81 L CB -0.507 41.503 42.059 -0.081 0.000 0.908 81 L HN 0.424 nan 8.230 nan 0.000 0.437 82 A N 0.421 123.194 122.820 -0.080 0.000 1.855 82 A HA -0.168 4.152 4.320 0.000 0.000 0.215 82 A C 2.255 179.808 177.584 -0.051 0.000 1.191 82 A CA 1.551 53.559 52.037 -0.049 0.000 0.613 82 A CB -0.680 18.303 19.000 -0.030 0.000 0.829 82 A HN 0.314 nan 8.150 nan 0.000 0.442 83 I N -0.212 120.316 120.570 -0.070 0.000 2.208 83 I HA -0.235 3.935 4.170 0.000 0.000 0.245 83 I C 2.654 178.734 176.117 -0.061 0.000 1.097 83 I CA 1.235 62.502 61.300 -0.056 0.000 1.363 83 I CB -0.521 37.446 38.000 -0.055 0.000 1.051 83 I HN 0.419 nan 8.210 nan 0.000 0.413 84 G N -0.186 108.563 108.800 -0.085 0.000 2.408 84 G HA2 -0.193 3.768 3.960 0.000 0.000 0.217 84 G HA3 -0.193 3.768 3.960 0.000 0.000 0.217 84 G C 1.643 176.516 174.900 -0.044 0.000 1.150 84 G CA 1.232 46.296 45.100 -0.060 0.000 0.776 84 G HN 0.287 nan 8.290 nan 0.000 0.542 85 T N 1.722 116.250 114.554 -0.044 0.000 2.746 85 T HA 0.025 4.375 4.350 0.000 0.000 0.267 85 T C 2.819 177.504 174.700 -0.024 0.000 1.039 85 T CA 1.389 63.471 62.100 -0.030 0.000 1.142 85 T CB -0.345 68.507 68.868 -0.027 0.000 0.866 85 T HN 0.355 nan 8.240 nan 0.000 0.444 86 A N 1.063 123.868 122.820 -0.025 0.000 1.940 86 A HA -0.024 4.296 4.320 0.000 0.000 0.219 86 A C 2.201 179.770 177.584 -0.025 0.000 1.176 86 A CA 1.163 53.190 52.037 -0.018 0.000 0.631 86 A CB -0.724 18.269 19.000 -0.012 0.000 0.814 86 A HN 0.356 nan 8.150 nan 0.000 0.446 87 L N -1.163 120.038 121.223 -0.037 0.000 2.072 87 L HA -0.038 4.302 4.340 0.000 0.000 0.205 87 L C 2.242 179.094 176.870 -0.030 0.000 1.079 87 L CA 1.383 56.195 54.840 -0.047 0.000 0.752 87 L CB -0.672 41.354 42.059 -0.055 0.000 0.906 87 L HN 0.383 nan 8.230 nan 0.000 0.436 88 L N -0.652 120.557 121.223 -0.024 0.000 2.083 88 L HA -0.201 4.139 4.340 0.000 0.000 0.209 88 L C 2.398 179.260 176.870 -0.013 0.000 1.083 88 L CA 1.760 56.589 54.840 -0.018 0.000 0.752 88 L CB -0.647 41.401 42.059 -0.018 0.000 0.899 88 L HN 0.207 nan 8.230 nan 0.000 0.433 89 K N -1.030 119.363 120.400 -0.012 0.000 2.025 89 K HA -0.047 4.273 4.320 0.000 0.000 0.207 89 K C 2.076 178.673 176.600 -0.004 0.000 1.049 89 K CA 1.233 57.516 56.287 -0.007 0.000 0.933 89 K CB -0.295 32.201 32.500 -0.006 0.000 0.714 89 K HN 0.422 nan 8.250 nan 0.000 0.438 90 A N 1.267 124.084 122.820 -0.006 0.000 1.898 90 A HA -0.114 4.206 4.320 0.000 0.000 0.216 90 A C 2.099 179.685 177.584 0.005 0.000 1.181 90 A CA 1.184 53.222 52.037 0.001 0.000 0.620 90 A CB -0.637 18.363 19.000 0.000 0.000 0.819 90 A HN 0.155 nan 8.150 nan 0.000 0.442 91 L N -1.091 120.132 121.223 -0.001 0.000 2.083 91 L HA -0.023 4.317 4.340 0.000 0.000 0.209 91 L C 2.126 178.998 176.870 0.003 0.000 1.083 91 L CA 0.803 55.644 54.840 0.002 0.000 0.752 91 L CB -1.089 40.967 42.059 -0.005 0.000 0.899 91 L HN 0.681 nan 8.230 nan 0.000 0.433 92 G N -0.063 108.737 108.800 -0.000 0.000 2.622 92 G HA2 -0.522 3.438 3.960 0.000 0.000 0.307 92 G HA3 -0.522 3.438 3.960 0.000 0.000 0.307 92 G C 0.918 175.819 174.900 0.001 0.000 1.226 92 G CA 1.105 46.206 45.100 0.001 0.000 0.997 92 G HN 0.350 nan 8.290 nan 0.000 0.551 93 E N 0.495 120.697 120.200 0.003 0.000 2.409 93 E HA 0.080 4.430 4.350 0.000 0.000 0.198 93 E C 1.469 178.071 176.600 0.004 0.000 1.024 93 E CA 1.719 58.121 56.400 0.003 0.000 0.861 93 E CB -0.461 29.242 29.700 0.005 0.000 0.788 93 E HN 1.283 nan 8.360 nan 0.000 0.521 94 R N -1.893 118.610 120.500 0.005 0.000 3.423 94 R HA -0.118 4.222 4.340 0.000 0.000 0.271 94 R C 0.382 176.689 176.300 0.011 0.000 1.093 94 R CA 0.752 56.855 56.100 0.005 0.000 0.730 94 R CB -2.809 27.490 30.300 -0.003 0.000 1.190 94 R HN 0.617 nan 8.270 nan 0.000 0.437 95 K N 0.740 121.147 120.400 0.013 0.000 2.276 95 K HA 0.469 4.789 4.320 0.000 0.000 0.283 95 K C 1.187 177.799 176.600 0.020 0.000 1.044 95 K CA 0.313 56.610 56.287 0.016 0.000 0.944 95 K CB 0.780 33.288 32.500 0.013 0.000 1.012 95 K HN 0.733 nan 8.250 nan 0.000 0.472 96 G N 1.468 110.282 108.800 0.024 0.000 2.283 96 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 96 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 96 G C 0.221 175.141 174.900 0.032 0.000 1.029 96 G CA 0.757 45.874 45.100 0.027 0.000 0.840 96 G HN 1.571 nan 8.290 nan 0.000 0.505 97 I N -4.381 116.211 120.570 0.037 0.000 2.577 97 I HA 0.503 4.673 4.170 0.000 0.000 0.305 97 I C 1.233 177.390 176.117 0.066 0.000 0.986 97 I CA -1.430 59.896 61.300 0.043 0.000 1.189 97 I CB 0.987 39.007 38.000 0.034 0.000 1.355 97 I HN -0.166 nan 8.210 nan 0.000 0.476 98 N N 2.225 120.972 118.700 0.078 0.000 2.061 98 N HA -0.199 4.541 4.740 0.000 0.000 0.193 98 N C 1.218 176.840 175.510 0.187 0.000 1.030 98 N CA 1.672 54.797 53.050 0.126 0.000 0.856 98 N CB -0.364 38.194 38.487 0.118 0.000 1.023 98 N HN 0.751 nan 8.380 nan 0.000 0.424 99 R N -2.529 118.030 120.500 0.098 0.000 2.707 99 R HA -0.186 4.154 4.340 0.000 0.000 0.241 99 R C -0.679 175.542 176.300 -0.132 0.000 0.746 99 R CA 1.140 57.225 56.100 -0.024 0.000 1.713 99 R CB -1.257 29.013 30.300 -0.050 0.000 1.214 99 R HN 0.127 nan 8.270 nan 0.000 0.559 100 F N 0.385 120.360 119.950 0.042 0.000 2.399 100 F HA 0.592 5.119 4.527 0.000 0.000 0.334 100 F C 1.093 176.927 175.800 0.056 0.000 1.097 100 F CA 0.358 58.388 58.000 0.051 0.000 1.076 100 F CB 1.775 40.806 39.000 0.052 0.000 1.162 100 F HN 0.128 nan 8.300 nan 0.000 0.495 101 G N 0.816 109.753 108.800 0.227 0.000 2.524 101 G HA2 0.522 4.482 3.960 0.000 0.000 0.310 101 G HA3 0.522 4.482 3.960 0.000 0.000 0.310 101 G C -2.240 172.777 174.900 0.196 0.000 1.279 101 G CA -0.512 44.693 45.100 0.175 0.000 0.974 101 G HN 0.537 nan 8.290 nan 0.000 0.484 102 D N -0.187 120.341 120.400 0.213 0.000 2.548 102 D HA 0.480 5.120 4.640 0.000 0.000 0.214 102 D C -2.044 174.459 176.300 0.338 0.000 1.345 102 D CA -0.373 53.767 54.000 0.233 0.000 0.945 102 D CB 1.009 41.951 40.800 0.237 0.000 1.499 102 D HN 0.196 nan 8.370 nan 0.000 0.579 103 F N 2.023 122.052 119.950 0.131 0.000 2.604 103 F HA 0.521 5.048 4.527 0.000 0.000 0.316 103 F C -1.142 174.765 175.800 0.179 0.000 1.136 103 F CA -0.229 57.854 58.000 0.138 0.000 0.989 103 F CB 2.260 41.310 39.000 0.084 0.000 1.258 103 F HN 0.103 nan 8.300 nan 0.000 0.451 104 T N 4.622 118.878 114.554 -0.497 0.000 2.779 104 T HA 0.827 5.177 4.350 0.000 0.000 0.280 104 T C -0.845 173.580 174.700 -0.458 0.000 0.987 104 T CA -0.540 61.395 62.100 -0.275 0.000 0.966 104 T CB 1.314 70.066 68.868 -0.193 0.000 0.933 104 T HN 0.770 nan 8.240 nan 0.000 0.442 105 A N 5.024 127.786 122.820 -0.096 0.000 2.374 105 A HA 0.855 5.175 4.320 0.000 0.000 0.305 105 A C -2.917 174.683 177.584 0.026 0.000 1.053 105 A CA -1.893 50.169 52.037 0.042 0.000 0.726 105 A CB 1.431 20.599 19.000 0.280 0.000 1.229 105 A HN 0.526 nan 8.150 nan 0.000 0.431 106 P HA 0.477 nan 4.420 nan 0.000 0.292 106 P C -1.198 176.101 177.300 -0.002 0.000 1.283 106 P CA -0.454 62.649 63.100 0.005 0.000 0.835 106 P CB 1.675 33.373 31.700 -0.004 0.000 1.017 107 L N 3.708 124.912 121.223 -0.031 0.000 2.353 107 L HA 0.401 4.741 4.340 0.000 0.000 0.270 107 L C 0.301 177.050 176.870 -0.202 0.000 1.003 107 L CA 0.379 55.148 54.840 -0.118 0.000 0.862 107 L CB -0.541 41.442 42.059 -0.128 0.000 1.221 107 L HN 0.398 nan 8.230 nan 0.000 0.430 108 D N 1.851 122.153 120.400 -0.164 0.000 4.072 108 D HA -0.323 4.318 4.640 0.000 0.000 0.146 108 D C 1.150 177.454 176.300 0.008 0.000 0.777 108 D CA 2.063 56.012 54.000 -0.086 0.000 1.099 108 D CB -0.297 40.426 40.800 -0.128 0.000 0.497 108 D HN 0.754 nan 8.370 nan 0.000 0.483 109 E N 2.391 122.645 120.200 0.091 0.000 2.299 109 E HA 0.158 4.509 4.350 0.000 0.000 0.193 109 E C 0.793 177.440 176.600 0.078 0.000 0.998 109 E CA 1.021 57.477 56.400 0.093 0.000 0.851 109 E CB -0.192 29.582 29.700 0.123 0.000 0.795 109 E HN 0.462 nan 8.360 nan 0.000 0.492 110 A N 1.197 124.076 122.820 0.097 0.000 2.366 110 A HA 0.505 4.825 4.320 0.000 0.000 0.249 110 A C -0.381 177.222 177.584 0.033 0.000 1.084 110 A CA -0.358 51.723 52.037 0.074 0.000 0.794 110 A CB 0.366 19.433 19.000 0.112 0.000 1.034 110 A HN 0.306 nan 8.150 nan 0.000 0.491 111 L N 2.098 123.334 121.223 0.022 0.000 2.710 111 L HA 0.515 4.855 4.340 0.000 0.000 0.262 111 L C -1.689 175.184 176.870 0.005 0.000 0.940 111 L CA -0.094 54.748 54.840 0.004 0.000 0.944 111 L CB 1.561 43.614 42.059 -0.010 0.000 1.348 111 L HN 0.555 nan 8.230 nan 0.000 0.425 112 I N 3.965 124.542 120.570 0.012 0.000 2.466 112 I HA 0.339 4.509 4.170 0.000 0.000 0.289 112 I C -0.568 175.589 176.117 0.067 0.000 1.026 112 I CA -0.485 60.827 61.300 0.019 0.000 1.078 112 I CB 1.692 39.689 38.000 -0.004 0.000 1.249 112 I HN 0.717 nan 8.210 nan 0.000 0.429 113 H N 5.872 124.916 119.070 -0.044 0.000 2.519 113 H HA 0.586 5.142 4.556 0.000 0.000 0.316 113 H C -1.548 173.786 175.328 0.011 0.000 1.065 113 H CA -0.509 55.523 56.048 -0.025 0.000 1.264 113 H CB 1.811 31.552 29.762 -0.035 0.000 1.413 113 H HN 0.356 nan 8.280 nan 0.000 0.465 114 V N 4.482 124.284 119.914 -0.187 0.000 2.459 114 V HA 0.190 4.310 4.120 0.000 0.000 0.295 114 V C -0.124 175.812 176.094 -0.264 0.000 1.029 114 V CA -0.523 61.669 62.300 -0.180 0.000 0.874 114 V CB 1.601 33.449 31.823 0.042 0.000 0.985 114 V HN 0.786 nan 8.190 nan 0.000 0.438 115 S N 6.174 121.752 115.700 -0.202 0.000 2.756 115 S HA 0.779 5.249 4.470 0.000 0.000 0.303 115 S C -1.030 173.628 174.600 0.097 0.000 1.135 115 S CA -0.593 57.582 58.200 -0.041 0.000 1.066 115 S CB 0.769 63.931 63.200 -0.062 0.000 1.008 115 S HN 0.690 nan 8.310 nan 0.000 0.482 116 L N 1.789 123.082 121.223 0.117 0.000 2.279 116 L HA 1.028 5.368 4.340 0.000 0.000 0.262 116 L C -0.989 175.898 176.870 0.028 0.000 1.019 116 L CA -0.643 54.248 54.840 0.085 0.000 0.823 116 L CB 1.523 43.649 42.059 0.112 0.000 1.358 116 L HN 0.512 nan 8.230 nan 0.000 0.432 117 D N 0.521 120.875 120.400 -0.077 0.000 2.470 117 D HA 0.311 4.951 4.640 0.000 0.000 0.233 117 D C -1.197 174.968 176.300 -0.225 0.000 1.372 117 D CA -0.202 53.612 54.000 -0.311 0.000 0.994 117 D CB 0.964 41.504 40.800 -0.434 0.000 1.377 117 D HN 0.738 nan 8.370 nan 0.000 0.586 118 L N 3.483 124.580 121.223 -0.210 0.000 2.505 118 L HA 0.147 4.488 4.340 0.000 0.000 0.275 118 L C 1.436 178.222 176.870 -0.140 0.000 1.264 118 L CA 0.014 54.779 54.840 -0.125 0.000 1.148 118 L CB -0.311 41.696 42.059 -0.086 0.000 1.377 118 L HN 0.447 nan 8.230 nan 0.000 0.442 119 S N -0.522 115.110 115.700 -0.115 0.000 2.497 119 S HA 0.201 4.671 4.470 0.000 0.000 0.218 119 S C 1.503 176.072 174.600 -0.052 0.000 1.023 119 S CA 0.335 58.474 58.200 -0.103 0.000 0.913 119 S CB 0.806 63.952 63.200 -0.091 0.000 0.800 119 S HN 0.753 nan 8.310 nan 0.000 0.505 120 G N 1.442 110.220 108.800 -0.036 0.000 2.195 120 G HA2 -0.218 3.743 3.960 0.000 0.000 0.246 120 G HA3 -0.218 3.743 3.960 0.000 0.000 0.246 120 G C 0.032 174.927 174.900 -0.009 0.000 0.984 120 G CA -0.141 44.947 45.100 -0.019 0.000 0.633 120 G HN 0.610 nan 8.290 nan 0.000 0.525 121 R N 1.185 121.682 120.500 -0.005 0.000 2.451 121 R HA 0.481 4.822 4.340 0.000 0.000 0.307 121 R C -2.803 173.515 176.300 0.030 0.000 0.965 121 R CA -1.829 54.279 56.100 0.013 0.000 0.865 121 R CB 2.667 32.976 30.300 0.015 0.000 1.174 121 R HN 0.146 nan 8.270 nan 0.000 0.455 122 P HA 0.081 nan 4.420 nan 0.000 0.275 122 P C -1.402 175.966 177.300 0.115 0.000 1.227 122 P CA -0.151 62.975 63.100 0.042 0.000 0.781 122 P CB 0.796 32.502 31.700 0.011 0.000 0.906 123 Y N 2.456 122.718 120.300 -0.063 0.000 2.357 123 Y HA 0.408 4.958 4.550 0.000 0.000 0.319 123 Y C -2.072 173.757 175.900 -0.119 0.000 1.225 123 Y CA -1.020 57.034 58.100 -0.078 0.000 1.095 123 Y CB 1.272 39.682 38.460 -0.083 0.000 1.302 123 Y HN 0.250 nan 8.280 nan 0.000 0.429 124 L N 6.031 126.899 121.223 -0.592 0.000 2.316 124 L HA 0.846 5.186 4.340 0.000 0.000 0.280 124 L C -0.383 176.188 176.870 -0.499 0.000 1.006 124 L CA -0.157 54.455 54.840 -0.382 0.000 0.836 124 L CB 1.462 43.401 42.059 -0.199 0.000 1.221 124 L HN 0.794 nan 8.230 nan 0.000 0.418 125 G N 4.071 112.804 108.800 -0.111 0.000 2.404 125 G HA2 0.324 4.284 3.960 0.000 0.000 0.316 125 G HA3 0.324 4.284 3.960 0.000 0.000 0.316 125 G C -1.678 173.337 174.900 0.191 0.000 1.074 125 G CA -0.213 45.014 45.100 0.212 0.000 0.989 125 G HN 0.592 nan 8.290 nan 0.000 0.430 126 Y N 2.627 122.924 120.300 -0.005 0.000 2.328 126 Y HA 0.425 4.975 4.550 0.000 0.000 0.333 126 Y C -0.433 175.470 175.900 0.005 0.000 0.958 126 Y CA -1.186 56.899 58.100 -0.024 0.000 1.167 126 Y CB 1.565 40.001 38.460 -0.040 0.000 1.151 126 Y HN 0.531 nan 8.280 nan 0.000 0.470 127 N N 6.222 124.788 118.700 -0.223 0.000 2.813 127 N HA 0.348 5.088 4.740 0.000 0.000 0.282 127 N C -1.997 173.368 175.510 -0.240 0.000 1.748 127 N CA -0.326 52.647 53.050 -0.128 0.000 0.860 127 N CB 1.055 39.515 38.487 -0.045 0.000 1.204 127 N HN 0.358 nan 8.380 nan 0.000 0.490 128 L N 0.996 122.023 121.223 -0.328 0.000 2.406 128 L HA 0.604 4.944 4.340 0.000 0.000 0.272 128 L C -0.502 176.337 176.870 -0.052 0.000 0.980 128 L CA -0.344 54.316 54.840 -0.300 0.000 0.831 128 L CB 1.597 43.254 42.059 -0.670 0.000 1.253 128 L HN 0.377 nan 8.230 nan 0.000 0.406 129 E N 5.462 125.654 120.200 -0.014 0.000 2.101 129 E HA 0.560 4.910 4.350 0.000 0.000 0.260 129 E C -0.709 175.916 176.600 0.042 0.000 0.897 129 E CA -0.369 56.051 56.400 0.033 0.000 0.744 129 E CB 0.754 30.468 29.700 0.023 0.000 1.140 129 E HN 0.577 nan 8.360 nan 0.000 0.419 130 I N 4.041 124.653 120.570 0.070 0.000 2.352 130 I HA 0.260 4.430 4.170 0.000 0.000 0.290 130 I C -0.995 175.153 176.117 0.052 0.000 1.036 130 I CA -1.677 59.666 61.300 0.072 0.000 1.336 130 I CB 2.094 40.157 38.000 0.105 0.000 1.407 130 I HN 0.487 nan 8.210 nan 0.000 0.497 131 P HA -0.010 nan 4.420 nan 0.000 0.227 131 P C 0.325 177.636 177.300 0.019 0.000 1.161 131 P CA 0.647 63.762 63.100 0.026 0.000 0.788 131 P CB -0.087 31.625 31.700 0.021 0.000 0.822 132 T N -3.360 111.205 114.554 0.018 0.000 2.895 132 T HA 0.322 4.672 4.350 0.000 0.000 0.283 132 T C 0.885 175.587 174.700 0.004 0.000 1.014 132 T CA -0.657 61.447 62.100 0.006 0.000 1.037 132 T CB 1.982 70.848 68.868 -0.003 0.000 1.006 132 T HN -0.081 nan 8.240 nan 0.000 0.468 133 Q N 0.315 120.112 119.800 -0.006 0.000 2.435 133 Q HA 0.174 4.514 4.340 0.000 0.000 0.207 133 Q C 0.437 176.419 176.000 -0.030 0.000 0.956 133 Q CA 0.628 56.423 55.803 -0.013 0.000 0.917 133 Q CB 0.251 28.979 28.738 -0.017 0.000 0.997 133 Q HN 0.485 nan 8.270 nan 0.000 0.497 134 R N 0.054 120.535 120.500 -0.032 0.000 2.522 134 R HA 0.264 4.604 4.340 0.000 0.000 0.283 134 R C -1.623 174.638 176.300 -0.064 0.000 1.074 134 R CA -0.389 55.683 56.100 -0.046 0.000 0.925 134 R CB 2.130 32.407 30.300 -0.039 0.000 1.205 134 R HN -0.063 nan 8.270 nan 0.000 0.436 135 V N 1.972 121.816 119.914 -0.116 0.000 2.293 135 V HA 0.828 4.948 4.120 0.000 0.000 0.275 135 V C 0.820 176.800 176.094 -0.191 0.000 1.021 135 V CA 0.337 62.507 62.300 -0.216 0.000 0.815 135 V CB 0.375 31.917 31.823 -0.468 0.000 1.025 135 V HN 1.012 nan 8.190 nan 0.000 0.448 136 G N 5.113 113.862 108.800 -0.085 0.000 2.595 136 G HA2 -0.306 3.654 3.960 0.000 0.000 0.297 136 G HA3 -0.306 3.654 3.960 0.000 0.000 0.297 136 G C 0.776 175.673 174.900 -0.005 0.000 1.181 136 G CA 1.064 46.150 45.100 -0.024 0.000 0.963 136 G HN 2.131 nan 8.290 nan 0.000 0.541 137 T N -2.820 111.756 114.554 0.036 0.000 3.296 137 T HA 0.530 4.880 4.350 0.000 0.000 0.285 137 T C -0.145 174.604 174.700 0.082 0.000 1.014 137 T CA 0.585 62.710 62.100 0.040 0.000 0.920 137 T CB 0.247 69.142 68.868 0.044 0.000 1.143 137 T HN 1.112 nan 8.240 nan 0.000 0.522 138 Y N 2.264 122.518 120.300 -0.077 0.000 2.335 138 Y HA 0.487 5.038 4.550 0.000 0.000 0.339 138 Y C -0.118 175.736 175.900 -0.077 0.000 0.987 138 Y CA -1.533 56.527 58.100 -0.066 0.000 1.140 138 Y CB 0.910 39.320 38.460 -0.084 0.000 1.173 138 Y HN 0.123 nan 8.280 nan 0.000 0.486 139 D N 3.829 123.942 120.400 -0.479 0.000 2.450 139 D HA -0.031 4.609 4.640 0.000 0.000 0.247 139 D C 0.792 176.829 176.300 -0.439 0.000 1.162 139 D CA 0.681 54.461 54.000 -0.366 0.000 0.879 139 D CB 1.648 42.278 40.800 -0.284 0.000 1.163 139 D HN 0.817 nan 8.370 nan 0.000 0.472 140 T N 3.384 117.841 114.554 -0.161 0.000 2.915 140 T HA -0.132 4.218 4.350 0.000 0.000 0.269 140 T C 1.667 176.375 174.700 0.014 0.000 1.071 140 T CA 0.952 63.039 62.100 -0.021 0.000 1.132 140 T CB 0.075 68.957 68.868 0.023 0.000 0.878 140 T HN 0.496 nan 8.240 nan 0.000 0.479 141 Q N 0.167 119.946 119.800 -0.035 0.000 2.364 141 Q HA -0.023 4.317 4.340 0.000 0.000 0.209 141 Q C 1.582 177.587 176.000 0.008 0.000 0.977 141 Q CA 0.728 56.532 55.803 0.002 0.000 0.885 141 Q CB -0.128 28.610 28.738 0.001 0.000 0.941 141 Q HN 0.369 nan 8.270 nan 0.000 0.464 142 L N -0.705 120.476 121.223 -0.070 0.000 2.395 142 L HA -0.077 4.263 4.340 0.000 0.000 0.218 142 L C 2.024 178.995 176.870 0.169 0.000 1.130 142 L CA 0.841 55.662 54.840 -0.032 0.000 0.826 142 L CB -0.489 41.391 42.059 -0.299 0.000 0.941 142 L HN 0.013 nan 8.230 nan 0.000 0.451 143 V N -0.388 119.679 119.914 0.255 0.000 2.295 143 V HA -0.309 3.811 4.120 0.000 0.000 0.246 143 V C 2.519 178.756 176.094 0.238 0.000 1.049 143 V CA 1.906 64.414 62.300 0.347 0.000 1.024 143 V CB -0.498 31.611 31.823 0.477 0.000 0.648 143 V HN 0.516 nan 8.190 nan 0.000 0.447 144 E N -0.551 119.623 120.200 -0.044 0.000 2.077 144 E HA -0.294 4.056 4.350 0.000 0.000 0.193 144 E C 2.341 178.836 176.600 -0.175 0.000 0.989 144 E CA 1.330 57.390 56.400 -0.566 0.000 0.800 144 E CB -0.187 29.029 29.700 -0.806 0.000 0.746 144 E HN 0.677 nan 8.360 nan 0.000 0.452 145 H N -0.598 118.395 119.070 -0.129 0.000 2.457 145 H HA -0.118 4.438 4.556 0.000 0.000 0.294 145 H C 1.647 176.932 175.328 -0.070 0.000 1.064 145 H CA 1.300 57.288 56.048 -0.099 0.000 1.330 145 H CB -0.292 29.403 29.762 -0.112 0.000 1.395 145 H HN 0.282 nan 8.280 nan 0.000 0.541 146 F N -0.116 119.804 119.950 -0.051 0.000 2.113 146 F HA -0.144 4.383 4.527 0.000 0.000 0.297 146 F C 1.934 177.573 175.800 -0.269 0.000 1.103 146 F CA 1.329 59.205 58.000 -0.206 0.000 1.248 146 F CB -0.674 38.147 39.000 -0.299 0.000 0.999 146 F HN 0.041 nan 8.300 nan 0.000 0.475 147 F N -0.093 119.892 119.950 0.059 0.000 2.325 147 F HA -0.135 4.392 4.527 0.000 0.000 0.299 147 F C 2.471 178.171 175.800 -0.166 0.000 1.090 147 F CA 0.939 58.860 58.000 -0.131 0.000 1.392 147 F CB -0.570 38.355 39.000 -0.124 0.000 1.053 147 F HN 0.055 nan 8.300 nan 0.000 0.521 148 Q N 0.373 120.179 119.800 0.010 0.000 2.046 148 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 148 Q C 2.227 178.195 176.000 -0.054 0.000 0.975 148 Q CA 2.159 57.930 55.803 -0.053 0.000 0.836 148 Q CB -0.439 28.235 28.738 -0.107 0.000 0.896 148 Q HN 0.151 nan 8.270 nan 0.000 0.428 149 S N 0.043 115.721 115.700 -0.037 0.000 2.371 149 S HA -0.054 4.417 4.470 0.000 0.000 0.224 149 S C 1.774 176.285 174.600 -0.149 0.000 1.029 149 S CA 0.838 59.000 58.200 -0.064 0.000 0.978 149 S CB -0.385 62.782 63.200 -0.056 0.000 0.833 149 S HN 0.439 nan 8.310 nan 0.000 0.466 150 L N 1.468 122.533 121.223 -0.264 0.000 2.013 150 L HA -0.146 4.194 4.340 0.000 0.000 0.212 150 L C 2.208 179.016 176.870 -0.103 0.000 1.073 150 L CA 1.390 56.078 54.840 -0.253 0.000 0.753 150 L CB -0.380 41.459 42.059 -0.367 0.000 0.890 150 L HN 0.128 nan 8.230 nan 0.000 0.432 151 V N 0.256 120.130 119.914 -0.068 0.000 2.343 151 V HA -0.297 3.824 4.120 0.000 0.000 0.247 151 V C 2.218 178.292 176.094 -0.033 0.000 1.051 151 V CA 2.047 64.329 62.300 -0.031 0.000 1.036 151 V CB -0.757 31.044 31.823 -0.036 0.000 0.654 151 V HN 0.553 nan 8.190 nan 0.000 0.451 152 N N 0.157 118.830 118.700 -0.045 0.000 2.270 152 N HA -0.107 4.633 4.740 0.000 0.000 0.181 152 N C 2.008 177.500 175.510 -0.029 0.000 1.016 152 N CA 1.898 54.928 53.050 -0.033 0.000 0.870 152 N CB -0.451 38.016 38.487 -0.034 0.000 0.979 152 N HN 0.716 nan 8.380 nan 0.000 0.431 153 T N -2.305 112.226 114.554 -0.039 0.000 2.852 153 T HA 0.013 4.363 4.350 0.000 0.000 0.256 153 T C 2.076 176.759 174.700 -0.028 0.000 1.038 153 T CA 1.188 63.267 62.100 -0.035 0.000 1.141 153 T CB -0.571 68.269 68.868 -0.046 0.000 0.869 153 T HN 0.038 nan 8.240 nan 0.000 0.439 154 S N 1.230 116.912 115.700 -0.030 0.000 2.387 154 S HA 0.112 4.582 4.470 0.000 0.000 0.230 154 S C 1.730 176.322 174.600 -0.013 0.000 1.035 154 S CA 1.646 59.836 58.200 -0.018 0.000 1.014 154 S CB -1.370 61.828 63.200 -0.003 0.000 0.836 154 S HN 1.478 nan 8.310 nan 0.000 0.466 155 G N 1.115 109.908 108.800 -0.011 0.000 2.248 155 G HA2 -0.253 3.708 3.960 0.000 0.000 0.263 155 G HA3 -0.253 3.708 3.960 0.000 0.000 0.263 155 G C -0.264 174.630 174.900 -0.010 0.000 1.082 155 G CA 0.501 45.596 45.100 -0.009 0.000 0.863 155 G HN 0.625 nan 8.290 nan 0.000 0.495 156 M N 1.006 120.605 119.600 -0.000 0.000 2.311 156 M HA 0.528 5.008 4.480 0.000 0.000 0.325 156 M C -0.167 176.137 176.300 0.007 0.000 1.061 156 M CA -0.452 54.849 55.300 0.003 0.000 0.957 156 M CB 1.498 34.121 32.600 0.039 0.000 1.646 156 M HN 0.047 nan 8.290 nan 0.000 0.434 157 T N 5.795 120.341 114.554 -0.012 0.000 2.723 157 T HA 0.461 4.811 4.350 0.000 0.000 0.297 157 T C -0.838 173.829 174.700 -0.054 0.000 0.925 157 T CA -0.296 61.796 62.100 -0.015 0.000 1.030 157 T CB 0.025 68.875 68.868 -0.030 0.000 0.905 157 T HN 0.521 nan 8.240 nan 0.000 0.502 158 L N 5.487 126.647 121.223 -0.105 0.000 2.404 158 L HA 0.422 4.762 4.340 0.000 0.000 0.272 158 L C -1.013 175.701 176.870 -0.259 0.000 0.980 158 L CA -0.503 54.268 54.840 -0.114 0.000 0.836 158 L CB 1.074 43.106 42.059 -0.044 0.000 1.238 158 L HN 0.585 nan 8.230 nan 0.000 0.408 159 H N 6.299 125.395 119.070 0.044 0.000 2.459 159 H HA 0.537 5.094 4.556 0.000 0.000 0.332 159 H C -0.769 174.497 175.328 -0.104 0.000 1.094 159 H CA -0.395 55.659 56.048 0.011 0.000 1.224 159 H CB 2.022 31.800 29.762 0.028 0.000 1.449 159 H HN 0.534 nan 8.280 nan 0.000 0.484 160 I N 3.791 124.340 120.570 -0.035 0.000 2.389 160 I HA 0.347 4.517 4.170 0.000 0.000 0.288 160 I C 0.053 176.086 176.117 -0.140 0.000 0.999 160 I CA -0.476 60.719 61.300 -0.175 0.000 1.129 160 I CB 1.393 39.174 38.000 -0.365 0.000 1.288 160 I HN 0.292 nan 8.210 nan 0.000 0.444 161 R N 4.914 125.361 120.500 -0.088 0.000 2.534 161 R HA 0.401 4.741 4.340 0.000 0.000 0.301 161 R C -0.845 175.422 176.300 -0.055 0.000 0.961 161 R CA -0.831 55.241 56.100 -0.047 0.000 0.871 161 R CB 2.649 32.980 30.300 0.051 0.000 1.170 161 R HN 0.562 nan 8.270 nan 0.000 0.446 162 Q N 3.159 122.912 119.800 -0.079 0.000 2.267 162 Q HA 0.212 4.552 4.340 0.000 0.000 0.255 162 Q C -0.079 175.906 176.000 -0.024 0.000 0.923 162 Q CA -0.131 55.638 55.803 -0.056 0.000 0.925 162 Q CB 0.978 29.674 28.738 -0.070 0.000 1.195 162 Q HN 0.679 nan 8.270 nan 0.000 0.417 163 L N 2.424 123.639 121.223 -0.013 0.000 2.609 163 L HA 0.584 4.924 4.340 0.000 0.000 0.230 163 L C 0.264 177.129 176.870 -0.008 0.000 1.064 163 L CA 0.120 54.952 54.840 -0.013 0.000 0.873 163 L CB 0.684 42.731 42.059 -0.020 0.000 1.139 163 L HN 0.654 nan 8.230 nan 0.000 0.490 164 A N -0.552 122.268 122.820 -0.000 0.000 2.586 164 A HA 0.791 5.112 4.320 0.000 0.000 0.290 164 A C -0.817 176.782 177.584 0.026 0.000 1.086 164 A CA -0.025 52.019 52.037 0.011 0.000 0.665 164 A CB 1.181 20.189 19.000 0.012 0.000 1.279 164 A HN 0.107 nan 8.150 nan 0.000 0.423 165 G N -0.804 108.019 108.800 0.039 0.000 2.307 165 G HA2 0.456 4.416 3.960 0.000 0.000 0.348 165 G HA3 0.456 4.416 3.960 0.000 0.000 0.348 165 G C -0.693 174.240 174.900 0.054 0.000 1.603 165 G CA 0.359 45.496 45.100 0.063 0.000 0.961 165 G HN 0.784 nan 8.290 nan 0.000 0.686 166 E N -0.295 119.943 120.200 0.064 0.000 2.940 166 E HA 0.098 4.448 4.350 0.000 0.000 0.203 166 E C 0.911 177.527 176.600 0.026 0.000 0.995 166 E CA -0.495 55.929 56.400 0.040 0.000 1.396 166 E CB 0.368 30.088 29.700 0.034 0.000 1.310 166 E HN 0.392 nan 8.360 nan 0.000 0.613 167 N N 1.130 119.835 118.700 0.008 0.000 2.497 167 N HA 0.022 4.762 4.740 0.000 0.000 0.268 167 N C 0.402 175.919 175.510 0.013 0.000 1.171 167 N CA 0.227 53.239 53.050 -0.063 0.000 0.948 167 N CB 1.310 39.611 38.487 -0.309 0.000 1.069 167 N HN -0.027 nan 8.380 nan 0.000 0.460 168 S N 2.607 118.327 115.700 0.034 0.000 2.355 168 S HA -0.168 4.302 4.470 0.000 0.000 0.222 168 S C 1.454 176.159 174.600 0.174 0.000 1.031 168 S CA 0.883 59.136 58.200 0.089 0.000 0.993 168 S CB -0.499 62.735 63.200 0.058 0.000 0.859 168 S HN 0.743 nan 8.310 nan 0.000 0.453 169 H N 1.096 120.217 119.070 0.086 0.000 2.289 169 H HA -0.139 4.417 4.556 0.000 0.000 0.294 169 H C 1.938 177.469 175.328 0.337 0.000 1.095 169 H CA 2.333 58.523 56.048 0.237 0.000 1.256 169 H CB -0.512 29.367 29.762 0.195 0.000 1.359 169 H HN 0.608 nan 8.280 nan 0.000 0.487 170 H N -1.036 118.139 119.070 0.176 0.000 2.352 170 H HA -0.113 4.443 4.556 0.000 0.000 0.299 170 H C 2.489 177.861 175.328 0.074 0.000 1.097 170 H CA 1.021 57.127 56.048 0.096 0.000 1.311 170 H CB 0.062 29.887 29.762 0.105 0.000 1.377 170 H HN 0.326 nan 8.280 nan 0.000 0.504 171 I N 0.474 121.179 120.570 0.224 0.000 2.202 171 I HA -0.256 3.914 4.170 0.000 0.000 0.242 171 I C 2.171 178.378 176.117 0.150 0.000 1.091 171 I CA 1.203 62.591 61.300 0.147 0.000 1.368 171 I CB -0.089 37.980 38.000 0.116 0.000 1.058 171 I HN 0.211 nan 8.210 nan 0.000 0.410 172 I N 0.214 120.913 120.570 0.215 0.000 2.286 172 I HA -0.252 3.918 4.170 0.000 0.000 0.245 172 I C 2.543 178.848 176.117 0.314 0.000 1.104 172 I CA 1.283 62.769 61.300 0.310 0.000 1.397 172 I CB -0.307 37.970 38.000 0.462 0.000 1.072 172 I HN 0.219 nan 8.210 nan 0.000 0.417 173 E N 1.224 121.532 120.200 0.179 0.000 2.110 173 E HA -0.215 4.135 4.350 0.000 0.000 0.193 173 E C 2.236 178.886 176.600 0.082 0.000 0.988 173 E CA 1.262 57.700 56.400 0.063 0.000 0.804 173 E CB -0.019 29.611 29.700 -0.117 0.000 0.745 173 E HN 0.475 nan 8.360 nan 0.000 0.458 174 A N -0.176 122.689 122.820 0.075 0.000 2.015 174 A HA -0.106 4.214 4.320 0.000 0.000 0.219 174 A C 2.262 179.882 177.584 0.060 0.000 1.163 174 A CA 1.624 53.690 52.037 0.047 0.000 0.646 174 A CB -0.540 18.488 19.000 0.046 0.000 0.806 174 A HN 0.274 nan 8.150 nan 0.000 0.448 175 T N -0.991 113.600 114.554 0.060 0.000 2.857 175 T HA -0.028 4.322 4.350 0.000 0.000 0.266 175 T C 1.443 176.147 174.700 0.007 0.000 1.048 175 T CA 1.270 63.349 62.100 -0.034 0.000 1.139 175 T CB -0.364 68.428 68.868 -0.126 0.000 0.874 175 T HN 0.471 nan 8.240 nan 0.000 0.455 176 F N 1.313 121.362 119.950 0.166 0.000 2.293 176 F HA 0.116 4.643 4.527 0.000 0.000 0.297 176 F C 2.385 178.254 175.800 0.115 0.000 1.089 176 F CA 0.708 58.848 58.000 0.233 0.000 1.377 176 F CB -0.076 38.993 39.000 0.116 0.000 1.051 176 F HN 0.001 nan 8.300 nan 0.000 0.511 177 K N 0.045 120.511 120.400 0.110 0.000 2.057 177 K HA -0.124 4.196 4.320 0.000 0.000 0.207 177 K C 2.235 178.860 176.600 0.042 0.000 1.049 177 K CA 1.287 57.483 56.287 -0.151 0.000 0.931 177 K CB -0.384 31.927 32.500 -0.316 0.000 0.714 177 K HN 0.210 nan 8.250 nan 0.000 0.440 178 A N 0.516 123.431 122.820 0.158 0.000 2.016 178 A HA -0.096 4.224 4.320 0.000 0.000 0.217 178 A C 1.854 179.590 177.584 0.254 0.000 1.162 178 A CA 0.680 52.890 52.037 0.288 0.000 0.662 178 A CB -0.426 18.717 19.000 0.238 0.000 0.812 178 A HN 0.340 nan 8.150 nan 0.000 0.450 179 F N 1.008 121.000 119.950 0.070 0.000 2.206 179 F HA 0.114 4.641 4.527 0.000 0.000 0.298 179 F C 2.323 178.218 175.800 0.159 0.000 1.090 179 F CA 0.781 58.823 58.000 0.069 0.000 1.323 179 F CB -0.440 38.580 39.000 0.034 0.000 1.028 179 F HN 0.217 nan 8.300 nan 0.000 0.492 180 A N 0.747 123.597 122.820 0.050 0.000 1.929 180 A HA -0.089 4.231 4.320 0.000 0.000 0.216 180 A C 2.343 179.918 177.584 -0.015 0.000 1.176 180 A CA 1.266 53.331 52.037 0.048 0.000 0.628 180 A CB -0.568 18.558 19.000 0.209 0.000 0.816 180 A HN 0.420 nan 8.150 nan 0.000 0.444 181 R N -0.621 119.815 120.500 -0.106 0.000 2.153 181 R HA 0.071 4.411 4.340 0.000 0.000 0.218 181 R C 2.242 178.422 176.300 -0.201 0.000 1.072 181 R CA 0.944 56.868 56.100 -0.293 0.000 0.990 181 R CB -0.260 29.580 30.300 -0.767 0.000 0.889 181 R HN 0.490 nan 8.270 nan 0.000 0.452 182 A N 0.992 123.775 122.820 -0.063 0.000 1.975 182 A HA 0.008 4.329 4.320 0.000 0.000 0.215 182 A C 2.031 179.611 177.584 -0.008 0.000 1.170 182 A CA 0.417 52.476 52.037 0.036 0.000 0.656 182 A CB -0.196 18.882 19.000 0.131 0.000 0.821 182 A HN 0.180 nan 8.150 nan 0.000 0.449 183 L N -0.541 120.620 121.223 -0.104 0.000 1.988 183 L HA -0.160 4.180 4.340 0.000 0.000 0.207 183 L C 2.783 179.721 176.870 0.113 0.000 1.071 183 L CA 1.846 56.635 54.840 -0.085 0.000 0.744 183 L CB -0.463 41.404 42.059 -0.320 0.000 0.893 183 L HN 0.543 nan 8.230 nan 0.000 0.433 184 R N -0.104 120.515 120.500 0.198 0.000 2.133 184 R HA -0.318 4.022 4.340 0.000 0.000 0.245 184 R C 2.217 178.522 176.300 0.008 0.000 1.137 184 R CA 2.516 58.640 56.100 0.040 0.000 0.947 184 R CB -0.532 29.629 30.300 -0.232 0.000 0.865 184 R HN 0.495 nan 8.270 nan 0.000 0.437 185 Q N -0.485 119.311 119.800 -0.007 0.000 2.061 185 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 185 Q C 2.010 178.041 176.000 0.051 0.000 0.984 185 Q CA 2.030 57.843 55.803 0.017 0.000 0.846 185 Q CB -0.168 28.595 28.738 0.042 0.000 0.902 185 Q HN 0.562 nan 8.270 nan 0.000 0.421 186 A N 0.055 122.913 122.820 0.063 0.000 1.969 186 A HA -0.153 4.167 4.320 0.000 0.000 0.218 186 A C 2.120 179.737 177.584 0.054 0.000 1.169 186 A CA 1.876 53.951 52.037 0.064 0.000 0.635 186 A CB -0.764 18.259 19.000 0.039 0.000 0.810 186 A HN 0.640 nan 8.150 nan 0.000 0.445 187 T N -2.128 112.467 114.554 0.069 0.000 3.067 187 T HA 0.101 4.451 4.350 0.000 0.000 0.261 187 T C 0.667 175.401 174.700 0.058 0.000 1.110 187 T CA 0.328 62.474 62.100 0.076 0.000 1.113 187 T CB -0.209 68.749 68.868 0.150 0.000 0.917 187 T HN 0.539 nan 8.240 nan 0.000 0.499 188 E N 2.299 122.523 120.200 0.041 0.000 2.409 188 E HA 0.280 4.630 4.350 0.000 0.000 0.257 188 E C 0.041 176.658 176.600 0.028 0.000 1.150 188 E CA -0.149 56.264 56.400 0.021 0.000 0.942 188 E CB 0.635 30.337 29.700 0.002 0.000 0.979 188 E HN 0.501 nan 8.360 nan 0.000 0.447 189 T N -0.936 113.631 114.554 0.021 0.000 2.922 189 T HA 0.210 4.560 4.350 0.000 0.000 0.285 189 T C -0.358 174.357 174.700 0.026 0.000 1.005 189 T CA -1.064 61.050 62.100 0.024 0.000 1.061 189 T CB 1.327 70.206 68.868 0.018 0.000 1.007 189 T HN 0.299 nan 8.240 nan 0.000 0.502 190 D N 2.062 122.481 120.400 0.031 0.000 2.303 190 D HA 0.337 4.977 4.640 0.000 0.000 0.236 190 D C -2.434 173.880 176.300 0.023 0.000 1.068 190 D CA -2.496 51.522 54.000 0.031 0.000 0.830 190 D CB 0.994 41.820 40.800 0.042 0.000 1.109 190 D HN 0.205 nan 8.370 nan 0.000 0.496 191 P HA 0.187 nan 4.420 nan 0.000 0.248 191 P C -0.220 177.089 177.300 0.015 0.000 1.254 191 P CA 0.362 63.471 63.100 0.014 0.000 1.252 191 P CB -0.317 31.390 31.700 0.011 0.000 1.465 192 R N 0.000 120.510 120.500 0.017 0.000 2.786 192 R HA 0.000 4.340 4.340 0.000 0.000 0.208 192 R CA 0.000 56.111 56.100 0.018 0.000 0.921 192 R CB 0.000 30.314 30.300 0.024 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535