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 1t5e_1_H DATA FIRST_RESID 29 DATA SEQUENCE TELPGRTNAF RIAEVRPQVN GIILKRLFKE GSDVKAGQQL YQIDPATYEA DATA SEQUENCE DYQSAQANLA STQEQAQRYK LLVADQAVSK QQYADANAAY LQSKAAVEQA DATA SEQUENCE RINLRYTKVL SPISGRIGRS AVTEGALVTN GQANAMATVQ QLDPIYVDVT DATA SEQUENCE QPSTALLRLR RELASGQLER AGDNAAKVSL KLEDGSQYPL EGRLEFSEVS DATA SEQUENCE VDEGTGSVTI RAVFPNPNNE LLPGMFVHAQ L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.733 174.700 0.056 0.000 1.109 29 T CA 0.000 62.127 62.100 0.045 0.000 1.349 29 T CB 0.000 68.903 68.868 0.058 0.000 0.612 30 E N 2.291 122.518 120.200 0.044 0.000 2.155 30 E HA 0.496 4.846 4.350 0.000 0.000 0.264 30 E C -0.738 175.933 176.600 0.120 0.000 0.886 30 E CA -0.649 55.787 56.400 0.060 0.000 0.752 30 E CB 1.290 30.963 29.700 -0.044 0.000 1.133 30 E HN 0.416 nan 8.360 nan 0.000 0.414 31 L N 5.969 127.294 121.223 0.170 0.000 2.265 31 L HA 0.439 4.779 4.340 0.000 0.000 0.289 31 L C -2.084 174.922 176.870 0.228 0.000 1.033 31 L CA -2.137 52.808 54.840 0.174 0.000 0.814 31 L CB 0.775 42.908 42.059 0.124 0.000 1.203 31 L HN 0.273 nan 8.230 nan 0.000 0.423 32 P HA 0.366 nan 4.420 nan 0.000 0.274 32 P C -0.254 177.020 177.300 -0.043 0.000 1.231 32 P CA 0.025 63.142 63.100 0.028 0.000 0.790 32 P CB 1.913 33.672 31.700 0.097 0.000 0.951 33 G N 1.101 109.816 108.800 -0.141 0.000 2.451 33 G HA2 0.454 4.414 3.960 0.000 0.000 0.292 33 G HA3 0.454 4.414 3.960 0.000 0.000 0.292 33 G C -1.534 173.254 174.900 -0.187 0.000 1.427 33 G CA -0.680 44.352 45.100 -0.113 0.000 0.792 33 G HN 0.350 nan 8.290 nan 0.000 0.498 34 R N 0.006 120.390 120.500 -0.194 0.000 2.711 34 R HA 0.693 5.033 4.340 0.000 0.000 0.284 34 R C -0.067 176.143 176.300 -0.150 0.000 0.968 34 R CA -0.572 55.364 56.100 -0.272 0.000 0.924 34 R CB 1.464 31.546 30.300 -0.363 0.000 1.162 34 R HN 0.840 nan 8.270 nan 0.000 0.465 35 T N -0.133 114.334 114.554 -0.145 0.000 2.889 35 T HA 0.508 4.858 4.350 0.000 0.000 0.291 35 T C 0.120 174.799 174.700 -0.035 0.000 0.995 35 T CA -0.771 61.288 62.100 -0.068 0.000 1.092 35 T CB 0.998 69.808 68.868 -0.096 0.000 0.954 35 T HN 0.304 nan 8.240 nan 0.000 0.506 36 N N 0.204 118.932 118.700 0.047 0.000 2.329 36 N HA 0.547 5.287 4.740 0.000 0.000 0.282 36 N C -0.560 175.023 175.510 0.121 0.000 1.198 36 N CA -0.685 52.407 53.050 0.070 0.000 0.790 36 N CB 2.220 40.757 38.487 0.084 0.000 1.579 36 N HN 0.962 nan 8.380 nan 0.000 0.475 37 A N 0.544 123.419 122.820 0.091 0.000 2.520 37 A HA 0.040 4.360 4.320 0.000 0.000 0.235 37 A C 0.740 178.424 177.584 0.167 0.000 1.065 37 A CA 0.157 52.251 52.037 0.096 0.000 0.764 37 A CB -0.222 18.817 19.000 0.065 0.000 1.002 37 A HN 0.712 nan 8.150 nan 0.000 0.502 38 F N 0.609 120.497 119.950 -0.103 0.000 2.456 38 F HA 0.199 4.726 4.527 0.000 0.000 0.298 38 F C 1.110 176.895 175.800 -0.025 0.000 1.104 38 F CA 1.294 59.143 58.000 -0.252 0.000 1.435 38 F CB 0.043 38.824 39.000 -0.367 0.000 1.078 38 F HN 0.653 nan 8.300 nan 0.000 0.546 39 R N 0.195 120.746 120.500 0.085 0.000 2.644 39 R HA 0.443 4.783 4.340 0.000 0.000 0.257 39 R C -2.086 174.234 176.300 0.032 0.000 1.082 39 R CA -0.481 55.630 56.100 0.019 0.000 0.927 39 R CB 1.056 31.369 30.300 0.023 0.000 1.258 39 R HN 0.023 nan 8.270 nan 0.000 0.459 40 I N 2.466 123.043 120.570 0.012 0.000 2.647 40 I HA 0.758 4.928 4.170 0.000 0.000 0.295 40 I C -0.571 175.546 176.117 -0.000 0.000 1.078 40 I CA -0.908 60.397 61.300 0.009 0.000 1.048 40 I CB 2.195 40.200 38.000 0.009 0.000 1.239 40 I HN 0.773 nan 8.210 nan 0.000 0.421 41 A N 4.656 127.474 122.820 -0.003 0.000 2.566 41 A HA 0.818 5.138 4.320 0.000 0.000 0.292 41 A C -1.279 176.301 177.584 -0.007 0.000 1.112 41 A CA -0.605 51.428 52.037 -0.006 0.000 0.707 41 A CB 2.021 21.016 19.000 -0.008 0.000 1.302 41 A HN 0.722 nan 8.150 nan 0.000 0.409 42 E N -0.253 119.944 120.200 -0.005 0.000 2.277 42 E HA 0.575 4.925 4.350 0.000 0.000 0.266 42 E C -1.357 175.243 176.600 0.001 0.000 0.901 42 E CA -0.892 55.507 56.400 -0.001 0.000 0.782 42 E CB 2.417 32.116 29.700 -0.002 0.000 1.228 42 E HN 0.389 nan 8.360 nan 0.000 0.424 43 V N 2.404 122.323 119.914 0.009 0.000 2.435 43 V HA 0.562 4.682 4.120 0.000 0.000 0.290 43 V C -0.128 175.963 176.094 -0.004 0.000 1.030 43 V CA -0.630 61.682 62.300 0.020 0.000 0.881 43 V CB 1.184 33.046 31.823 0.065 0.000 0.983 43 V HN 0.610 nan 8.190 nan 0.000 0.445 44 R N 4.110 124.600 120.500 -0.017 0.000 2.707 44 R HA 0.562 4.902 4.340 0.000 0.000 0.272 44 R C -2.932 173.335 176.300 -0.054 0.000 1.011 44 R CA -1.503 54.569 56.100 -0.048 0.000 0.893 44 R CB 2.904 33.182 30.300 -0.038 0.000 1.233 44 R HN 0.515 nan 8.270 nan 0.000 0.464 45 P HA 0.171 nan 4.420 nan 0.000 0.281 45 P C -1.046 176.187 177.300 -0.112 0.000 1.249 45 P CA -0.366 62.686 63.100 -0.080 0.000 0.810 45 P CB 1.144 32.789 31.700 -0.092 0.000 1.008 46 Q N -0.017 119.685 119.800 -0.164 0.000 2.089 46 Q HA 0.446 4.786 4.340 0.000 0.000 0.248 46 Q C -0.558 175.174 176.000 -0.446 0.000 0.828 46 Q CA -0.181 55.380 55.803 -0.403 0.000 1.102 46 Q CB 1.456 29.733 28.738 -0.768 0.000 1.221 46 Q HN 0.201 nan 8.270 nan 0.000 0.455 47 V N 0.041 119.831 119.914 -0.207 0.000 3.167 47 V HA 0.302 4.422 4.120 0.000 0.000 0.293 47 V C -1.693 174.391 176.094 -0.016 0.000 1.379 47 V CA -0.728 61.485 62.300 -0.145 0.000 1.019 47 V CB 2.648 34.349 31.823 -0.204 0.000 1.115 47 V HN 0.330 nan 8.190 nan 0.000 0.442 48 N N 2.240 120.992 118.700 0.087 0.000 2.518 48 N HA 0.789 5.529 4.740 0.000 0.000 0.283 48 N C -0.044 175.574 175.510 0.181 0.000 1.119 48 N CA 0.315 53.428 53.050 0.106 0.000 0.983 48 N CB 1.694 40.236 38.487 0.091 0.000 1.139 48 N HN 1.143 nan 8.380 nan 0.000 0.465 49 G N 0.612 109.471 108.800 0.099 0.000 2.327 49 G HA2 0.157 4.117 3.960 0.000 0.000 0.291 49 G HA3 0.157 4.117 3.960 0.000 0.000 0.291 49 G C -1.940 172.991 174.900 0.052 0.000 1.290 49 G CA -0.727 44.429 45.100 0.094 0.000 0.857 49 G HN 0.298 nan 8.290 nan 0.000 0.520 50 I N 1.381 121.981 120.570 0.051 0.000 2.354 50 I HA 0.349 4.519 4.170 0.000 0.000 0.292 50 I C 0.363 176.512 176.117 0.054 0.000 0.989 50 I CA -1.012 60.311 61.300 0.038 0.000 1.188 50 I CB 1.408 39.424 38.000 0.027 0.000 1.342 50 I HN 0.298 nan 8.210 nan 0.000 0.457 51 I N 7.042 127.642 120.570 0.050 0.000 2.576 51 I HA -0.099 4.071 4.170 0.000 0.000 0.288 51 I C 1.185 177.354 176.117 0.086 0.000 1.126 51 I CA 0.168 61.518 61.300 0.083 0.000 1.362 51 I CB 0.233 38.291 38.000 0.096 0.000 1.419 51 I HN 0.515 nan 8.210 nan 0.000 0.533 52 L N 7.776 129.054 121.223 0.093 0.000 2.034 52 L HA 0.050 4.390 4.340 0.000 0.000 0.203 52 L C 0.875 177.785 176.870 0.067 0.000 1.074 52 L CA 1.802 56.684 54.840 0.070 0.000 0.748 52 L CB -0.089 42.010 42.059 0.068 0.000 0.905 52 L HN 0.522 nan 8.230 nan 0.000 0.439 53 K N -0.927 119.525 120.400 0.087 0.000 2.502 53 K HA 0.366 4.686 4.320 0.000 0.000 0.257 53 K C -0.885 175.752 176.600 0.061 0.000 0.938 53 K CA -0.787 55.532 56.287 0.053 0.000 0.819 53 K CB 2.364 34.880 32.500 0.027 0.000 1.333 53 K HN -0.221 nan 8.250 nan 0.000 0.434 54 R N 4.184 124.652 120.500 -0.052 0.000 2.332 54 R HA 0.213 4.553 4.340 0.000 0.000 0.306 54 R C -0.222 175.890 176.300 -0.312 0.000 1.117 54 R CA -0.293 55.650 56.100 -0.262 0.000 1.108 54 R CB 0.058 30.152 30.300 -0.344 0.000 1.126 54 R HN 0.683 nan 8.270 nan 0.000 0.548 55 L N 5.468 126.592 121.223 -0.166 0.000 2.855 55 L HA 0.136 4.476 4.340 0.000 0.000 0.257 55 L C -0.114 176.759 176.870 0.006 0.000 1.206 55 L CA 0.169 54.969 54.840 -0.067 0.000 1.042 55 L CB -1.339 40.726 42.059 0.009 0.000 1.321 55 L HN 0.339 nan 8.230 nan 0.000 0.417 56 F N -2.034 117.812 119.950 -0.172 0.000 2.631 56 F HA 0.526 5.053 4.527 0.000 0.000 0.308 56 F C -0.507 175.233 175.800 -0.099 0.000 1.097 56 F CA -1.783 56.140 58.000 -0.129 0.000 0.952 56 F CB 1.223 40.133 39.000 -0.150 0.000 1.307 56 F HN -0.239 nan 8.300 nan 0.000 0.450 57 K N 2.836 123.299 120.400 0.104 0.000 2.276 57 K HA 0.181 4.501 4.320 0.000 0.000 0.285 57 K C -0.374 176.319 176.600 0.156 0.000 1.062 57 K CA -0.236 56.064 56.287 0.022 0.000 0.918 57 K CB 0.551 33.071 32.500 0.034 0.000 1.055 57 K HN 0.817 nan 8.250 nan 0.000 0.477 58 E N 2.444 122.666 120.200 0.036 0.000 2.529 58 E HA -0.061 4.289 4.350 0.000 0.000 0.259 58 E C 0.765 177.441 176.600 0.125 0.000 0.966 58 E CA 0.972 57.465 56.400 0.155 0.000 0.937 58 E CB 0.291 30.026 29.700 0.058 0.000 0.923 58 E HN 0.997 nan 8.360 nan 0.000 0.468 59 G N 2.505 111.387 108.800 0.138 0.000 2.179 59 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 59 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 59 G C 0.494 175.434 174.900 0.067 0.000 0.977 59 G CA 0.528 45.676 45.100 0.080 0.000 0.641 59 G HN 0.680 nan 8.290 nan 0.000 0.533 60 S N -0.744 115.011 115.700 0.091 0.000 2.552 60 S HA 0.626 5.096 4.470 0.000 0.000 0.271 60 S C -0.358 174.260 174.600 0.030 0.000 1.168 60 S CA -0.221 58.016 58.200 0.060 0.000 1.026 60 S CB 1.626 64.873 63.200 0.077 0.000 1.120 60 S HN 0.133 nan 8.310 nan 0.000 0.514 61 D N 0.411 120.821 120.400 0.017 0.000 2.408 61 D HA 0.521 5.161 4.640 0.000 0.000 0.243 61 D C -1.230 175.063 176.300 -0.013 0.000 1.075 61 D CA -0.210 53.787 54.000 -0.004 0.000 0.832 61 D CB 1.941 42.739 40.800 -0.004 0.000 1.162 61 D HN 0.322 nan 8.370 nan 0.000 0.515 62 V N 2.645 122.536 119.914 -0.037 0.000 2.919 62 V HA 0.457 4.577 4.120 0.000 0.000 0.316 62 V C -0.766 175.303 176.094 -0.041 0.000 1.077 62 V CA -0.596 61.674 62.300 -0.049 0.000 0.977 62 V CB 2.247 34.004 31.823 -0.110 0.000 1.039 62 V HN 0.336 nan 8.190 nan 0.000 0.441 63 K N 3.378 123.758 120.400 -0.034 0.000 2.138 63 K HA 0.728 5.048 4.320 0.000 0.000 0.263 63 K C -0.301 176.283 176.600 -0.027 0.000 0.965 63 K CA -0.356 55.916 56.287 -0.025 0.000 0.868 63 K CB 1.762 34.252 32.500 -0.016 0.000 1.083 63 K HN 0.891 nan 8.250 nan 0.000 0.443 64 A N 1.274 124.082 122.820 -0.020 0.000 2.522 64 A HA 0.387 4.707 4.320 0.000 0.000 0.256 64 A C 1.104 178.679 177.584 -0.016 0.000 1.086 64 A CA 1.041 53.067 52.037 -0.018 0.000 0.763 64 A CB -0.786 18.209 19.000 -0.010 0.000 1.024 64 A HN 0.958 nan 8.150 nan 0.000 0.502 65 G N 1.042 109.832 108.800 -0.018 0.000 2.179 65 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 65 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 65 G C 0.301 175.192 174.900 -0.014 0.000 0.990 65 G CA 0.294 45.384 45.100 -0.017 0.000 0.646 65 G HN 1.057 nan 8.290 nan 0.000 0.517 66 Q N 0.722 120.513 119.800 -0.016 0.000 2.286 66 Q HA 0.439 4.779 4.340 0.000 0.000 0.257 66 Q C 0.555 176.554 176.000 -0.001 0.000 0.941 66 Q CA -0.368 55.428 55.803 -0.011 0.000 0.912 66 Q CB 0.495 29.221 28.738 -0.020 0.000 1.192 66 Q HN 0.486 nan 8.270 nan 0.000 0.410 67 Q N 3.942 123.751 119.800 0.014 0.000 2.255 67 Q HA -0.026 4.314 4.340 0.000 0.000 0.280 67 Q C -0.102 175.930 176.000 0.054 0.000 1.068 67 Q CA 0.264 56.092 55.803 0.040 0.000 0.911 67 Q CB 0.536 29.299 28.738 0.042 0.000 1.157 67 Q HN 0.827 nan 8.270 nan 0.000 0.380 68 L N 3.803 125.079 121.223 0.088 0.000 2.470 68 L HA 0.211 4.551 4.340 0.000 0.000 0.219 68 L C -0.329 176.539 176.870 -0.003 0.000 1.071 68 L CA 0.175 55.055 54.840 0.067 0.000 0.850 68 L CB 0.293 42.347 42.059 -0.008 0.000 1.040 68 L HN 0.681 nan 8.230 nan 0.000 0.475 69 Y N -1.199 119.195 120.300 0.157 0.000 2.625 69 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 69 Y C -0.550 175.400 175.900 0.082 0.000 1.123 69 Y CA -1.139 57.040 58.100 0.131 0.000 1.046 69 Y CB 1.546 40.082 38.460 0.127 0.000 1.299 69 Y HN -0.225 nan 8.280 nan 0.000 0.464 70 Q N 1.794 121.747 119.800 0.255 0.000 2.290 70 Q HA 0.573 4.913 4.340 0.000 0.000 0.269 70 Q C -1.910 174.180 176.000 0.150 0.000 1.016 70 Q CA -0.191 55.706 55.803 0.157 0.000 0.754 70 Q CB 1.238 30.040 28.738 0.106 0.000 1.247 70 Q HN 0.651 nan 8.270 nan 0.000 0.451 71 I N 2.761 123.410 120.570 0.132 0.000 2.396 71 I HA 0.201 4.371 4.170 0.000 0.000 0.292 71 I C 0.146 176.343 176.117 0.133 0.000 0.999 71 I CA -0.831 60.544 61.300 0.124 0.000 1.310 71 I CB 1.218 39.293 38.000 0.124 0.000 1.404 71 I HN 0.671 nan 8.210 nan 0.000 0.496 72 D N 8.975 129.442 120.400 0.111 0.000 2.531 72 D HA -0.014 4.627 4.640 0.000 0.000 0.239 72 D C -1.680 174.701 176.300 0.136 0.000 1.144 72 D CA -0.916 53.139 54.000 0.093 0.000 0.869 72 D CB 1.040 41.871 40.800 0.052 0.000 1.160 72 D HN 0.300 nan 8.370 nan 0.000 0.484 73 P HA 0.191 nan 4.420 nan 0.000 0.282 73 P C 0.788 178.150 177.300 0.103 0.000 1.373 73 P CA -0.099 63.111 63.100 0.184 0.000 1.001 73 P CB 0.549 32.346 31.700 0.161 0.000 1.489 74 A N 1.252 124.098 122.820 0.044 0.000 1.896 74 A HA -0.227 4.093 4.320 0.000 0.000 0.220 74 A C 2.135 179.723 177.584 0.007 0.000 1.206 74 A CA 3.036 55.086 52.037 0.022 0.000 0.647 74 A CB -1.853 17.147 19.000 -0.000 0.000 0.828 74 A HN 0.282 nan 8.150 nan 0.000 0.455 75 T N -1.802 112.714 114.554 -0.063 0.000 2.770 75 T HA -0.066 4.284 4.350 0.000 0.000 0.258 75 T C 1.789 176.469 174.700 -0.035 0.000 1.039 75 T CA 1.375 63.412 62.100 -0.104 0.000 1.143 75 T CB -0.592 68.134 68.868 -0.238 0.000 0.866 75 T HN 0.544 nan 8.240 nan 0.000 0.428 76 Y N 1.619 121.948 120.300 0.047 0.000 2.151 76 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 76 Y C 2.849 178.803 175.900 0.090 0.000 1.166 76 Y CA 1.278 59.413 58.100 0.058 0.000 1.163 76 Y CB -0.215 38.270 38.460 0.042 0.000 0.974 76 Y HN 0.222 nan 8.280 nan 0.000 0.511 77 E N 0.606 120.948 120.200 0.238 0.000 2.106 77 E HA -0.177 4.173 4.350 0.000 0.000 0.192 77 E C 2.133 178.844 176.600 0.184 0.000 0.984 77 E CA 1.291 57.813 56.400 0.203 0.000 0.806 77 E CB -0.340 29.445 29.700 0.141 0.000 0.750 77 E HN 0.336 nan 8.360 nan 0.000 0.458 78 A N 0.878 123.768 122.820 0.117 0.000 1.855 78 A HA -0.178 4.142 4.320 0.000 0.000 0.215 78 A C 1.946 179.580 177.584 0.082 0.000 1.191 78 A CA 1.788 53.869 52.037 0.074 0.000 0.613 78 A CB -0.802 18.218 19.000 0.034 0.000 0.829 78 A HN 0.296 nan 8.150 nan 0.000 0.442 79 D N -1.325 119.138 120.400 0.104 0.000 2.104 79 D HA -0.200 4.440 4.640 0.000 0.000 0.194 79 D C 1.708 178.093 176.300 0.142 0.000 0.994 79 D CA 1.808 55.874 54.000 0.110 0.000 0.830 79 D CB -0.647 40.237 40.800 0.140 0.000 0.959 79 D HN 0.564 nan 8.370 nan 0.000 0.452 80 Y N 1.577 121.917 120.300 0.066 0.000 2.193 80 Y HA -0.227 4.323 4.550 0.000 0.000 0.285 80 Y C 2.177 178.096 175.900 0.031 0.000 1.166 80 Y CA 1.731 59.861 58.100 0.049 0.000 1.181 80 Y CB -0.236 38.256 38.460 0.054 0.000 0.976 80 Y HN 0.046 nan 8.280 nan 0.000 0.520 81 Q N -1.445 118.308 119.800 -0.079 0.000 2.212 81 Q HA -0.102 4.238 4.340 0.000 0.000 0.199 81 Q C 2.550 178.473 176.000 -0.128 0.000 0.950 81 Q CA 1.028 56.717 55.803 -0.189 0.000 0.863 81 Q CB -0.119 28.586 28.738 -0.054 0.000 0.944 81 Q HN 0.447 nan 8.270 nan 0.000 0.465 82 S N 0.880 116.548 115.700 -0.054 0.000 2.359 82 S HA -0.200 4.270 4.470 0.000 0.000 0.224 82 S C 1.961 176.528 174.600 -0.056 0.000 1.035 82 S CA 1.195 59.373 58.200 -0.036 0.000 1.018 82 S CB -0.161 63.037 63.200 -0.005 0.000 0.876 82 S HN 0.426 nan 8.310 nan 0.000 0.448 83 A N 1.158 123.939 122.820 -0.064 0.000 1.829 83 A HA -0.174 4.146 4.320 0.000 0.000 0.216 83 A C 2.108 179.624 177.584 -0.115 0.000 1.207 83 A CA 1.906 53.902 52.037 -0.068 0.000 0.622 83 A CB -1.391 17.587 19.000 -0.036 0.000 0.846 83 A HN 0.699 nan 8.150 nan 0.000 0.447 84 Q N -0.750 118.917 119.800 -0.221 0.000 2.268 84 Q HA -0.302 4.038 4.340 0.000 0.000 0.213 84 Q C 2.312 178.239 176.000 -0.121 0.000 0.995 84 Q CA 1.695 57.370 55.803 -0.213 0.000 0.901 84 Q CB -0.543 27.978 28.738 -0.362 0.000 0.921 84 Q HN 0.725 nan 8.270 nan 0.000 0.421 85 A N 1.389 124.145 122.820 -0.106 0.000 1.858 85 A HA -0.270 4.050 4.320 0.000 0.000 0.216 85 A C 1.933 179.492 177.584 -0.043 0.000 1.190 85 A CA 1.654 53.653 52.037 -0.063 0.000 0.617 85 A CB -0.852 18.117 19.000 -0.051 0.000 0.827 85 A HN 0.417 nan 8.150 nan 0.000 0.443 86 N N 0.193 118.868 118.700 -0.042 0.000 2.007 86 N HA -0.202 4.538 4.740 0.000 0.000 0.197 86 N C 1.799 177.299 175.510 -0.017 0.000 1.050 86 N CA 2.100 55.133 53.050 -0.027 0.000 0.856 86 N CB -0.544 37.925 38.487 -0.028 0.000 1.050 86 N HN 0.338 nan 8.380 nan 0.000 0.423 87 L N 1.487 122.695 121.223 -0.025 0.000 2.021 87 L HA -0.151 4.189 4.340 0.000 0.000 0.215 87 L C 2.380 179.273 176.870 0.039 0.000 1.074 87 L CA 2.423 57.262 54.840 -0.001 0.000 0.760 87 L CB -1.385 40.656 42.059 -0.030 0.000 0.889 87 L HN 0.277 nan 8.230 nan 0.000 0.433 88 A N -1.514 121.311 122.820 0.008 0.000 1.940 88 A HA -0.253 4.067 4.320 0.000 0.000 0.219 88 A C 2.511 180.104 177.584 0.014 0.000 1.176 88 A CA 2.185 54.230 52.037 0.014 0.000 0.631 88 A CB -1.114 17.880 19.000 -0.010 0.000 0.814 88 A HN 0.638 nan 8.150 nan 0.000 0.446 89 S N -0.574 115.129 115.700 0.005 0.000 2.325 89 S HA -0.163 4.307 4.470 0.000 0.000 0.213 89 S C 2.339 176.937 174.600 -0.004 0.000 1.031 89 S CA 2.523 60.721 58.200 -0.004 0.000 0.984 89 S CB -0.979 62.215 63.200 -0.010 0.000 0.939 89 S HN 0.830 nan 8.310 nan 0.000 0.438 90 T N -0.021 114.542 114.554 0.015 0.000 2.737 90 T HA -0.229 4.121 4.350 0.000 0.000 0.269 90 T C 1.983 176.719 174.700 0.061 0.000 1.040 90 T CA 1.862 63.977 62.100 0.027 0.000 1.142 90 T CB -0.878 68.027 68.868 0.061 0.000 0.861 90 T HN 0.587 nan 8.240 nan 0.000 0.456 91 Q N 0.540 120.427 119.800 0.144 0.000 2.096 91 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 91 Q C 2.551 178.499 176.000 -0.086 0.000 0.982 91 Q CA 1.702 57.554 55.803 0.081 0.000 0.850 91 Q CB -0.162 28.683 28.738 0.177 0.000 0.901 91 Q HN 0.629 nan 8.270 nan 0.000 0.422 92 E N 0.487 120.661 120.200 -0.044 0.000 2.031 92 E HA -0.269 4.081 4.350 0.000 0.000 0.193 92 E C 1.926 178.466 176.600 -0.100 0.000 0.994 92 E CA 1.746 58.111 56.400 -0.058 0.000 0.800 92 E CB -0.170 29.510 29.700 -0.034 0.000 0.752 92 E HN 0.348 nan 8.360 nan 0.000 0.447 93 Q N 0.772 120.491 119.800 -0.135 0.000 2.082 93 Q HA -0.227 4.113 4.340 0.000 0.000 0.211 93 Q C 1.974 177.744 176.000 -0.382 0.000 1.002 93 Q CA 2.960 58.591 55.803 -0.285 0.000 0.868 93 Q CB -0.773 27.795 28.738 -0.282 0.000 0.931 93 Q HN 0.312 nan 8.270 nan 0.000 0.414 94 A N 0.103 122.776 122.820 -0.245 0.000 1.834 94 A HA -0.307 4.013 4.320 0.000 0.000 0.216 94 A C 2.044 179.630 177.584 0.004 0.000 1.203 94 A CA 2.021 53.969 52.037 -0.148 0.000 0.621 94 A CB -1.043 17.817 19.000 -0.234 0.000 0.841 94 A HN 0.641 nan 8.150 nan 0.000 0.446 95 Q N -1.156 118.596 119.800 -0.080 0.000 2.242 95 Q HA -0.274 4.066 4.340 0.000 0.000 0.211 95 Q C 2.322 178.335 176.000 0.021 0.000 0.992 95 Q CA 1.978 57.763 55.803 -0.030 0.000 0.889 95 Q CB -0.239 28.455 28.738 -0.074 0.000 0.913 95 Q HN 0.663 nan 8.270 nan 0.000 0.422 96 R N -0.554 119.968 120.500 0.036 0.000 2.073 96 R HA -0.130 4.210 4.340 0.000 0.000 0.229 96 R C 1.766 178.210 176.300 0.239 0.000 1.120 96 R CA 1.052 57.215 56.100 0.106 0.000 0.967 96 R CB 0.014 30.381 30.300 0.111 0.000 0.862 96 R HN 0.249 nan 8.270 nan 0.000 0.436 97 Y N 1.109 121.435 120.300 0.043 0.000 2.333 97 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 97 Y C 2.175 177.981 175.900 -0.157 0.000 1.144 97 Y CA 0.938 59.069 58.100 0.052 0.000 1.228 97 Y CB -0.513 38.080 38.460 0.221 0.000 0.985 97 Y HN 0.094 nan 8.280 nan 0.000 0.542 98 K N 0.344 120.683 120.400 -0.102 0.000 2.057 98 K HA -0.144 4.176 4.320 0.000 0.000 0.207 98 K C 1.805 178.204 176.600 -0.336 0.000 1.049 98 K CA 1.252 57.164 56.287 -0.625 0.000 0.931 98 K CB -0.274 32.065 32.500 -0.269 0.000 0.714 98 K HN 0.290 nan 8.250 nan 0.000 0.440 99 L N 0.644 121.781 121.223 -0.143 0.000 2.270 99 L HA -0.055 4.285 4.340 0.000 0.000 0.210 99 L C 2.189 179.005 176.870 -0.090 0.000 1.104 99 L CA 0.387 55.167 54.840 -0.098 0.000 0.804 99 L CB -0.161 41.869 42.059 -0.048 0.000 0.937 99 L HN 0.198 nan 8.230 nan 0.000 0.450 100 L N -0.825 120.353 121.223 -0.076 0.000 2.217 100 L HA -0.124 4.216 4.340 0.000 0.000 0.211 100 L C 2.433 179.236 176.870 -0.111 0.000 1.107 100 L CA 0.426 55.218 54.840 -0.079 0.000 0.783 100 L CB -0.286 41.729 42.059 -0.073 0.000 0.919 100 L HN 0.073 nan 8.230 nan 0.000 0.442 101 V N 0.058 119.881 119.914 -0.151 0.000 2.407 101 V HA -0.274 3.846 4.120 0.000 0.000 0.248 101 V C 2.787 178.820 176.094 -0.102 0.000 1.055 101 V CA 1.624 63.842 62.300 -0.136 0.000 1.049 101 V CB -0.928 30.784 31.823 -0.186 0.000 0.662 101 V HN 0.479 nan 8.190 nan 0.000 0.455 102 A N 0.735 123.491 122.820 -0.106 0.000 1.892 102 A HA -0.287 4.033 4.320 0.000 0.000 0.218 102 A C 1.769 179.319 177.584 -0.056 0.000 1.188 102 A CA 2.394 54.386 52.037 -0.075 0.000 0.631 102 A CB -0.720 18.238 19.000 -0.071 0.000 0.822 102 A HN 0.582 nan 8.150 nan 0.000 0.447 103 D N -0.566 119.800 120.400 -0.057 0.000 2.349 103 D HA 0.180 4.820 4.640 0.000 0.000 0.224 103 D C 0.413 176.685 176.300 -0.047 0.000 1.029 103 D CA 0.615 54.587 54.000 -0.046 0.000 0.879 103 D CB -0.115 40.660 40.800 -0.043 0.000 0.906 103 D HN 0.630 nan 8.370 nan 0.000 0.528 104 Q N -1.472 118.295 119.800 -0.055 0.000 2.452 104 Q HA -0.317 4.023 4.340 0.000 0.000 0.248 104 Q C 1.237 177.201 176.000 -0.061 0.000 0.874 104 Q CA 0.760 56.531 55.803 -0.052 0.000 1.208 104 Q CB -1.919 26.796 28.738 -0.038 0.000 1.569 104 Q HN 0.443 nan 8.270 nan 0.000 0.579 105 A N -0.073 122.705 122.820 -0.070 0.000 2.014 105 A HA 0.220 4.540 4.320 0.000 0.000 0.218 105 A C 0.939 178.454 177.584 -0.116 0.000 1.163 105 A CA 1.160 53.151 52.037 -0.076 0.000 0.652 105 A CB 0.717 19.677 19.000 -0.067 0.000 0.808 105 A HN 0.169 nan 8.150 nan 0.000 0.449 106 V N 1.051 120.878 119.914 -0.145 0.000 2.531 106 V HA 0.357 4.477 4.120 0.000 0.000 0.301 106 V C 0.526 176.534 176.094 -0.142 0.000 1.034 106 V CA -0.317 61.847 62.300 -0.225 0.000 0.865 106 V CB 1.703 33.305 31.823 -0.368 0.000 0.995 106 V HN 0.589 nan 8.190 nan 0.000 0.424 107 S N 5.041 120.673 115.700 -0.113 0.000 2.641 107 S HA 0.177 4.647 4.470 0.000 0.000 0.251 107 S C 0.788 175.396 174.600 0.014 0.000 1.332 107 S CA 0.019 58.193 58.200 -0.042 0.000 0.968 107 S CB 0.524 63.708 63.200 -0.027 0.000 0.987 107 S HN 0.716 nan 8.310 nan 0.000 0.587 108 K N 0.081 120.509 120.400 0.047 0.000 2.334 108 K HA 0.036 4.356 4.320 0.000 0.000 0.195 108 K C 2.055 178.725 176.600 0.117 0.000 1.045 108 K CA 0.522 56.875 56.287 0.110 0.000 1.004 108 K CB -0.115 32.433 32.500 0.080 0.000 0.837 108 K HN 0.739 nan 8.250 nan 0.000 0.510 109 Q N 0.758 120.601 119.800 0.072 0.000 2.451 109 Q HA 0.002 4.342 4.340 0.000 0.000 0.206 109 Q C 1.463 177.510 176.000 0.078 0.000 0.947 109 Q CA 1.046 56.886 55.803 0.060 0.000 0.937 109 Q CB 0.044 28.804 28.738 0.038 0.000 1.025 109 Q HN 0.279 nan 8.270 nan 0.000 0.511 110 Q N -0.735 119.128 119.800 0.105 0.000 2.159 110 Q HA -0.008 4.332 4.340 0.000 0.000 0.194 110 Q C 1.265 177.449 176.000 0.307 0.000 0.968 110 Q CA 0.772 56.675 55.803 0.166 0.000 0.837 110 Q CB -0.220 28.540 28.738 0.036 0.000 0.920 110 Q HN 0.459 nan 8.270 nan 0.000 0.485 111 Y N 1.278 121.696 120.300 0.196 0.000 2.651 111 Y HA -0.157 4.393 4.550 0.000 0.000 0.293 111 Y C 1.628 177.603 175.900 0.127 0.000 1.151 111 Y CA 0.738 58.969 58.100 0.218 0.000 1.362 111 Y CB -0.219 38.321 38.460 0.135 0.000 0.973 111 Y HN 0.109 nan 8.280 nan 0.000 0.561 112 A N -0.370 122.450 122.820 0.000 0.000 1.862 112 A HA -0.039 4.281 4.320 0.000 0.000 0.211 112 A C 2.018 179.568 177.584 -0.057 0.000 1.220 112 A CA 1.166 53.154 52.037 -0.082 0.000 0.616 112 A CB -0.561 18.439 19.000 -0.001 0.000 0.878 112 A HN 0.402 nan 8.150 nan 0.000 0.453 113 D N 0.661 121.070 120.400 0.015 0.000 2.144 113 D HA -0.096 4.544 4.640 0.000 0.000 0.199 113 D C 2.194 178.497 176.300 0.005 0.000 0.984 113 D CA 1.481 55.493 54.000 0.020 0.000 0.834 113 D CB -0.372 40.460 40.800 0.053 0.000 0.955 113 D HN 0.404 nan 8.370 nan 0.000 0.465 114 A N 1.521 124.352 122.820 0.019 0.000 1.865 114 A HA -0.221 4.099 4.320 0.000 0.000 0.217 114 A C 2.042 179.586 177.584 -0.068 0.000 1.191 114 A CA 1.522 53.531 52.037 -0.047 0.000 0.623 114 A CB -0.771 18.189 19.000 -0.065 0.000 0.826 114 A HN 0.173 nan 8.150 nan 0.000 0.444 115 N N 0.238 118.840 118.700 -0.162 0.000 2.364 115 N HA -0.095 4.645 4.740 0.000 0.000 0.183 115 N C 1.779 177.287 175.510 -0.004 0.000 1.022 115 N CA 1.201 54.169 53.050 -0.137 0.000 0.883 115 N CB -0.197 38.045 38.487 -0.407 0.000 0.965 115 N HN 0.422 nan 8.380 nan 0.000 0.438 116 A N 1.010 123.810 122.820 -0.034 0.000 1.841 116 A HA 0.045 4.365 4.320 0.000 0.000 0.214 116 A C 2.439 180.022 177.584 -0.002 0.000 1.195 116 A CA 1.761 53.789 52.037 -0.016 0.000 0.611 116 A CB -1.117 17.873 19.000 -0.017 0.000 0.835 116 A HN 0.354 nan 8.150 nan 0.000 0.443 117 A N -1.237 121.586 122.820 0.005 0.000 1.892 117 A HA -0.202 4.118 4.320 0.000 0.000 0.218 117 A C 2.162 179.755 177.584 0.015 0.000 1.188 117 A CA 1.988 54.027 52.037 0.003 0.000 0.631 117 A CB -1.036 17.965 19.000 0.002 0.000 0.822 117 A HN 0.875 nan 8.150 nan 0.000 0.447 118 Y N 0.528 120.788 120.300 -0.068 0.000 2.114 118 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 118 Y C 1.903 177.777 175.900 -0.042 0.000 1.165 118 Y CA 2.014 60.079 58.100 -0.058 0.000 1.148 118 Y CB -0.419 38.001 38.460 -0.067 0.000 0.972 118 Y HN 0.221 nan 8.280 nan 0.000 0.504 119 L N -0.118 120.970 121.223 -0.224 0.000 2.141 119 L HA -0.224 4.116 4.340 0.000 0.000 0.209 119 L C 2.502 179.240 176.870 -0.221 0.000 1.094 119 L CA 1.459 56.120 54.840 -0.299 0.000 0.763 119 L CB -0.529 41.471 42.059 -0.098 0.000 0.908 119 L HN 0.334 nan 8.230 nan 0.000 0.437 120 Q N -0.735 118.984 119.800 -0.136 0.000 2.046 120 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 120 Q C 2.417 178.352 176.000 -0.108 0.000 0.975 120 Q CA 1.657 57.404 55.803 -0.094 0.000 0.836 120 Q CB -0.089 28.617 28.738 -0.054 0.000 0.896 120 Q HN 0.409 nan 8.270 nan 0.000 0.428 121 S N 1.417 117.041 115.700 -0.127 0.000 2.365 121 S HA -0.238 4.232 4.470 0.000 0.000 0.221 121 S C 1.812 176.327 174.600 -0.141 0.000 1.037 121 S CA 1.532 59.665 58.200 -0.111 0.000 1.060 121 S CB -0.353 62.789 63.200 -0.097 0.000 0.974 121 S HN 0.289 nan 8.310 nan 0.000 0.427 122 K N 1.164 121.407 120.400 -0.263 0.000 2.189 122 K HA -0.210 4.110 4.320 0.000 0.000 0.207 122 K C 2.020 178.539 176.600 -0.134 0.000 1.046 122 K CA 1.378 57.514 56.287 -0.251 0.000 0.928 122 K CB -0.310 31.910 32.500 -0.466 0.000 0.720 122 K HN 0.361 nan 8.250 nan 0.000 0.458 123 A N 0.388 123.136 122.820 -0.120 0.000 1.898 123 A HA 0.060 4.380 4.320 0.000 0.000 0.214 123 A C 2.265 179.833 177.584 -0.026 0.000 1.183 123 A CA 1.307 53.306 52.037 -0.063 0.000 0.622 123 A CB -0.628 18.336 19.000 -0.060 0.000 0.824 123 A HN 0.431 nan 8.150 nan 0.000 0.444 124 A N -0.225 122.578 122.820 -0.028 0.000 1.883 124 A HA -0.064 4.256 4.320 0.000 0.000 0.217 124 A C 2.213 179.820 177.584 0.037 0.000 1.186 124 A CA 1.942 53.981 52.037 0.004 0.000 0.624 124 A CB -1.107 17.889 19.000 -0.006 0.000 0.822 124 A HN 0.403 nan 8.150 nan 0.000 0.444 125 V N 0.160 120.089 119.914 0.024 0.000 2.332 125 V HA -0.269 3.851 4.120 0.000 0.000 0.248 125 V C 2.636 178.817 176.094 0.145 0.000 1.055 125 V CA 2.519 64.868 62.300 0.081 0.000 1.038 125 V CB -0.769 31.069 31.823 0.025 0.000 0.651 125 V HN 0.722 nan 8.190 nan 0.000 0.450 126 E N 0.089 120.331 120.200 0.070 0.000 2.153 126 E HA -0.241 4.109 4.350 0.000 0.000 0.194 126 E C 2.097 178.727 176.600 0.049 0.000 0.988 126 E CA 1.404 57.837 56.400 0.055 0.000 0.811 126 E CB -0.253 29.458 29.700 0.018 0.000 0.746 126 E HN 0.606 nan 8.360 nan 0.000 0.466 127 Q N -0.356 119.476 119.800 0.053 0.000 2.137 127 Q HA 0.133 4.473 4.340 0.000 0.000 0.198 127 Q C 1.882 177.923 176.000 0.068 0.000 0.960 127 Q CA 1.611 57.444 55.803 0.050 0.000 0.847 127 Q CB -0.449 28.315 28.738 0.043 0.000 0.915 127 Q HN 0.282 nan 8.270 nan 0.000 0.448 128 A N 0.747 123.638 122.820 0.120 0.000 1.877 128 A HA -0.195 4.125 4.320 0.000 0.000 0.216 128 A C 2.147 179.769 177.584 0.064 0.000 1.186 128 A CA 1.627 53.772 52.037 0.178 0.000 0.620 128 A CB -0.711 18.484 19.000 0.324 0.000 0.822 128 A HN 0.430 nan 8.150 nan 0.000 0.443 129 R N -0.285 120.230 120.500 0.024 0.000 2.096 129 R HA -0.160 4.180 4.340 0.000 0.000 0.240 129 R C 1.852 178.014 176.300 -0.230 0.000 1.139 129 R CA 2.000 57.907 56.100 -0.321 0.000 0.952 129 R CB -0.382 29.845 30.300 -0.122 0.000 0.854 129 R HN 0.448 nan 8.270 nan 0.000 0.436 130 I N 1.718 122.230 120.570 -0.097 0.000 2.179 130 I HA -0.266 3.904 4.170 0.000 0.000 0.242 130 I C 1.797 177.905 176.117 -0.015 0.000 1.088 130 I CA 1.376 62.637 61.300 -0.066 0.000 1.357 130 I CB -1.433 36.599 38.000 0.054 0.000 1.051 130 I HN 0.304 nan 8.210 nan 0.000 0.409 131 N N 0.985 119.665 118.700 -0.032 0.000 2.142 131 N HA -0.132 4.608 4.740 0.000 0.000 0.186 131 N C 2.095 177.406 175.510 -0.330 0.000 1.023 131 N CA 0.854 53.806 53.050 -0.163 0.000 0.852 131 N CB -0.342 37.989 38.487 -0.259 0.000 0.998 131 N HN 0.324 nan 8.380 nan 0.000 0.424 132 L N 1.350 122.426 121.223 -0.244 0.000 1.989 132 L HA -0.175 4.165 4.340 0.000 0.000 0.211 132 L C 2.727 179.481 176.870 -0.193 0.000 1.071 132 L CA 1.290 56.014 54.840 -0.193 0.000 0.749 132 L CB -0.184 41.736 42.059 -0.232 0.000 0.890 132 L HN 0.147 nan 8.230 nan 0.000 0.431 133 R N -1.000 119.354 120.500 -0.244 0.000 2.103 133 R HA -0.252 4.088 4.340 0.000 0.000 0.242 133 R C 2.143 178.291 176.300 -0.253 0.000 1.142 133 R CA 2.085 58.023 56.100 -0.270 0.000 0.960 133 R CB -0.503 29.576 30.300 -0.367 0.000 0.858 133 R HN 0.410 nan 8.270 nan 0.000 0.439 134 Y N -0.394 119.806 120.300 -0.167 0.000 2.639 134 Y HA -0.119 4.431 4.550 0.000 0.000 0.297 134 Y C 2.373 178.199 175.900 -0.122 0.000 1.151 134 Y CA 1.087 59.102 58.100 -0.141 0.000 1.335 134 Y CB 0.044 38.403 38.460 -0.168 0.000 0.994 134 Y HN 0.107 nan 8.280 nan 0.000 0.548 135 T N 0.057 114.599 114.554 -0.019 0.000 2.881 135 T HA -0.110 4.240 4.350 0.000 0.000 0.270 135 T C 0.703 175.436 174.700 0.056 0.000 1.068 135 T CA 1.024 63.134 62.100 0.016 0.000 1.131 135 T CB -0.147 68.736 68.868 0.025 0.000 0.871 135 T HN 0.146 nan 8.240 nan 0.000 0.479 136 K N 2.310 122.730 120.400 0.033 0.000 2.290 136 K HA 0.310 4.630 4.320 0.000 0.000 0.250 136 K C -0.801 175.844 176.600 0.074 0.000 1.092 136 K CA -0.272 56.048 56.287 0.054 0.000 1.006 136 K CB 1.513 34.023 32.500 0.016 0.000 1.549 136 K HN -0.010 nan 8.250 nan 0.000 0.436 137 V N 5.566 125.560 119.914 0.133 0.000 2.399 137 V HA -0.056 4.064 4.120 0.000 0.000 0.245 137 V C 0.811 176.994 176.094 0.148 0.000 1.089 137 V CA 0.387 62.778 62.300 0.151 0.000 1.196 137 V CB -1.143 30.795 31.823 0.191 0.000 1.221 137 V HN 0.555 nan 8.190 nan 0.000 0.482 138 L N 2.893 124.162 121.223 0.077 0.000 2.472 138 L HA 0.256 4.596 4.340 0.000 0.000 0.260 138 L C 0.915 177.804 176.870 0.031 0.000 1.209 138 L CA 0.287 55.152 54.840 0.042 0.000 0.817 138 L CB 0.589 42.651 42.059 0.006 0.000 1.106 138 L HN 0.541 nan 8.230 nan 0.000 0.479 139 S N 1.582 117.280 115.700 -0.004 0.000 2.475 139 S HA 0.296 4.766 4.470 0.000 0.000 0.281 139 S C -1.254 173.335 174.600 -0.019 0.000 1.198 139 S CA -1.566 56.616 58.200 -0.029 0.000 1.063 139 S CB 1.127 64.283 63.200 -0.074 0.000 0.972 139 S HN 0.422 nan 8.310 nan 0.000 0.486 140 P HA 0.022 nan 4.420 nan 0.000 0.218 140 P C 0.169 177.464 177.300 -0.009 0.000 1.149 140 P CA 0.698 63.794 63.100 -0.007 0.000 0.817 140 P CB 0.190 31.889 31.700 -0.002 0.000 0.785 141 I N -1.419 119.142 120.570 -0.014 0.000 3.170 141 I HA 0.281 4.451 4.170 0.000 0.000 0.312 141 I C 0.048 176.156 176.117 -0.015 0.000 1.085 141 I CA -1.227 60.069 61.300 -0.007 0.000 0.999 141 I CB 1.957 39.956 38.000 -0.001 0.000 1.233 141 I HN -0.316 nan 8.210 nan 0.000 0.467 142 S N 0.679 116.377 115.700 -0.003 0.000 2.449 142 S HA 0.877 5.347 4.470 0.000 0.000 0.310 142 S C -0.064 174.533 174.600 -0.006 0.000 1.096 142 S CA -0.098 58.096 58.200 -0.010 0.000 1.095 142 S CB 1.180 64.377 63.200 -0.004 0.000 1.007 142 S HN 0.963 nan 8.310 nan 0.000 0.474 143 G N 2.219 111.007 108.800 -0.020 0.000 2.393 143 G HA2 0.365 4.325 3.960 0.000 0.000 0.264 143 G HA3 0.365 4.325 3.960 0.000 0.000 0.264 143 G C -1.711 173.173 174.900 -0.027 0.000 1.221 143 G CA -0.891 44.199 45.100 -0.016 0.000 0.912 143 G HN 0.597 nan 8.290 nan 0.000 0.483 144 R N 0.450 120.937 120.500 -0.022 0.000 2.246 144 R HA 0.539 4.879 4.340 0.000 0.000 0.332 144 R C -0.407 175.874 176.300 -0.031 0.000 0.974 144 R CA -0.603 55.485 56.100 -0.020 0.000 0.837 144 R CB 0.277 30.575 30.300 -0.004 0.000 1.145 144 R HN 0.437 nan 8.270 nan 0.000 0.467 145 I N 2.803 123.335 120.570 -0.062 0.000 2.638 145 I HA 0.406 4.576 4.170 0.000 0.000 0.286 145 I C 1.058 177.190 176.117 0.025 0.000 1.088 145 I CA -0.244 61.001 61.300 -0.093 0.000 1.397 145 I CB 1.121 38.924 38.000 -0.328 0.000 1.414 145 I HN 0.634 nan 8.210 nan 0.000 0.566 146 G N 4.267 113.103 108.800 0.061 0.000 3.134 146 G HA2 0.469 4.429 3.960 0.000 0.000 0.158 146 G HA3 0.469 4.429 3.960 0.000 0.000 0.158 146 G C -0.115 174.889 174.900 0.175 0.000 1.334 146 G CA -1.015 44.145 45.100 0.099 0.000 1.001 146 G HN 0.554 nan 8.290 nan 0.000 0.600 147 R N -0.291 120.290 120.500 0.135 0.000 2.694 147 R HA 0.376 4.716 4.340 0.000 0.000 0.268 147 R C -0.065 176.362 176.300 0.211 0.000 1.061 147 R CA 0.112 56.297 56.100 0.142 0.000 1.133 147 R CB 0.850 31.204 30.300 0.089 0.000 1.020 147 R HN 0.335 nan 8.270 nan 0.000 0.475 148 S N 0.982 116.807 115.700 0.209 0.000 2.423 148 S HA 0.284 4.754 4.470 0.000 0.000 0.317 148 S C 0.864 175.576 174.600 0.187 0.000 1.065 148 S CA -0.572 57.806 58.200 0.297 0.000 1.111 148 S CB 1.170 64.522 63.200 0.253 0.000 0.968 148 S HN 0.690 nan 8.310 nan 0.000 0.474 149 A N 4.586 127.506 122.820 0.166 0.000 2.259 149 A HA 0.249 4.569 4.320 0.000 0.000 0.212 149 A C 0.569 178.201 177.584 0.081 0.000 1.178 149 A CA 0.468 52.563 52.037 0.098 0.000 0.734 149 A CB -0.104 18.939 19.000 0.072 0.000 0.774 149 A HN 0.674 nan 8.150 nan 0.000 0.481 150 V N 0.727 120.711 119.914 0.116 0.000 2.588 150 V HA 0.375 4.495 4.120 0.000 0.000 0.304 150 V C 0.505 176.664 176.094 0.108 0.000 1.042 150 V CA -0.191 62.157 62.300 0.080 0.000 0.877 150 V CB 1.903 33.737 31.823 0.018 0.000 0.996 150 V HN 0.501 nan 8.190 nan 0.000 0.425 151 T N 1.990 116.582 114.554 0.065 0.000 2.849 151 T HA 0.471 4.821 4.350 0.000 0.000 0.284 151 T C 0.064 174.802 174.700 0.064 0.000 1.004 151 T CA -0.703 61.428 62.100 0.053 0.000 1.021 151 T CB 0.890 69.775 68.868 0.029 0.000 1.013 151 T HN 0.667 nan 8.240 nan 0.000 0.527 152 E N 0.010 120.239 120.200 0.048 0.000 2.409 152 E HA 0.388 4.738 4.350 0.000 0.000 0.257 152 E C 1.360 177.983 176.600 0.039 0.000 1.150 152 E CA 0.014 56.446 56.400 0.054 0.000 0.942 152 E CB -0.002 29.713 29.700 0.026 0.000 0.979 152 E HN 1.080 nan 8.360 nan 0.000 0.447 153 G N 0.486 109.311 108.800 0.041 0.000 2.228 153 G HA2 -0.379 3.581 3.960 0.000 0.000 0.270 153 G HA3 -0.379 3.581 3.960 0.000 0.000 0.270 153 G C 0.507 175.422 174.900 0.024 0.000 0.976 153 G CA 0.417 45.534 45.100 0.028 0.000 0.636 153 G HN 0.836 nan 8.290 nan 0.000 0.542 154 A N -0.494 122.342 122.820 0.026 0.000 2.386 154 A HA 0.675 4.995 4.320 0.000 0.000 0.246 154 A C 0.324 177.915 177.584 0.011 0.000 1.089 154 A CA 0.372 52.419 52.037 0.016 0.000 0.790 154 A CB 0.600 19.610 19.000 0.016 0.000 1.042 154 A HN 1.409 nan 8.150 nan 0.000 0.497 155 L N 1.636 122.862 121.223 0.004 0.000 2.276 155 L HA 0.597 4.937 4.340 0.000 0.000 0.286 155 L C -0.381 176.484 176.870 -0.008 0.000 1.061 155 L CA 0.081 54.922 54.840 0.002 0.000 0.807 155 L CB 1.269 43.329 42.059 0.001 0.000 1.177 155 L HN 0.437 nan 8.230 nan 0.000 0.429 156 V N 4.615 124.523 119.914 -0.009 0.000 2.604 156 V HA 0.673 4.793 4.120 0.000 0.000 0.305 156 V C -0.479 175.605 176.094 -0.017 0.000 1.043 156 V CA -0.184 62.100 62.300 -0.027 0.000 0.888 156 V CB 2.452 34.242 31.823 -0.055 0.000 0.995 156 V HN 0.937 nan 8.190 nan 0.000 0.429 157 T N 5.458 119.995 114.554 -0.028 0.000 2.824 157 T HA 0.330 4.680 4.350 0.000 0.000 0.282 157 T C -0.189 174.483 174.700 -0.046 0.000 0.993 157 T CA -0.425 61.659 62.100 -0.026 0.000 0.967 157 T CB 0.952 69.807 68.868 -0.021 0.000 0.960 157 T HN 0.788 nan 8.240 nan 0.000 0.441 158 N N 1.387 120.054 118.700 -0.056 0.000 2.411 158 N HA 0.266 5.006 4.740 0.000 0.000 0.261 158 N C 1.327 176.793 175.510 -0.074 0.000 1.248 158 N CA 1.020 54.016 53.050 -0.090 0.000 0.885 158 N CB 0.049 38.465 38.487 -0.119 0.000 1.062 158 N HN 0.995 nan 8.380 nan 0.000 0.471 159 G N 2.017 110.770 108.800 -0.078 0.000 2.195 159 G HA2 -0.322 3.638 3.960 0.000 0.000 0.246 159 G HA3 -0.322 3.638 3.960 0.000 0.000 0.246 159 G C -0.014 174.859 174.900 -0.045 0.000 0.984 159 G CA 0.392 45.457 45.100 -0.059 0.000 0.633 159 G HN 0.840 nan 8.290 nan 0.000 0.525 160 Q N 0.112 119.886 119.800 -0.045 0.000 2.369 160 Q HA 0.568 4.908 4.340 0.000 0.000 0.295 160 Q C 1.657 177.638 176.000 -0.031 0.000 1.075 160 Q CA 0.740 56.522 55.803 -0.035 0.000 0.941 160 Q CB 0.779 29.495 28.738 -0.036 0.000 1.260 160 Q HN 1.021 nan 8.270 nan 0.000 0.417 161 A N 4.038 126.844 122.820 -0.023 0.000 1.851 161 A HA -0.166 4.154 4.320 0.000 0.000 0.216 161 A C 0.653 178.226 177.584 -0.017 0.000 1.195 161 A CA 1.381 53.407 52.037 -0.019 0.000 0.622 161 A CB -0.555 18.437 19.000 -0.014 0.000 0.831 161 A HN 0.893 nan 8.150 nan 0.000 0.444 162 N N 0.240 118.931 118.700 -0.015 0.000 2.525 162 N HA 0.427 5.167 4.740 0.000 0.000 0.271 162 N C -0.241 175.259 175.510 -0.016 0.000 1.194 162 N CA 0.643 53.686 53.050 -0.011 0.000 0.964 162 N CB 0.884 39.368 38.487 -0.005 0.000 1.126 162 N HN 0.423 nan 8.380 nan 0.000 0.452 163 A N 1.744 124.559 122.820 -0.007 0.000 2.327 163 A HA 0.263 4.583 4.320 0.000 0.000 0.283 163 A C 1.315 178.901 177.584 0.003 0.000 1.127 163 A CA -0.452 51.580 52.037 -0.007 0.000 0.810 163 A CB 0.380 19.382 19.000 0.003 0.000 1.066 163 A HN 0.771 nan 8.150 nan 0.000 0.492 164 M N 1.176 120.765 119.600 -0.018 0.000 2.175 164 M HA 0.052 4.532 4.480 0.000 0.000 0.264 164 M C 0.852 177.236 176.300 0.140 0.000 1.063 164 M CA 2.101 57.398 55.300 -0.005 0.000 1.119 164 M CB -0.100 32.373 32.600 -0.211 0.000 1.377 164 M HN 0.884 nan 8.290 nan 0.000 0.415 165 A N -1.340 121.554 122.820 0.124 0.000 2.566 165 A HA 0.640 4.960 4.320 0.000 0.000 0.290 165 A C -1.026 176.586 177.584 0.048 0.000 1.071 165 A CA -0.822 51.295 52.037 0.134 0.000 0.658 165 A CB 1.042 20.167 19.000 0.209 0.000 1.285 165 A HN 0.042 nan 8.150 nan 0.000 0.427 166 T N 0.934 115.502 114.554 0.025 0.000 2.881 166 T HA 0.552 4.902 4.350 0.000 0.000 0.291 166 T C -0.706 173.979 174.700 -0.026 0.000 0.990 166 T CA -0.343 61.757 62.100 0.000 0.000 0.976 166 T CB 1.233 70.110 68.868 0.014 0.000 0.970 166 T HN 0.721 nan 8.240 nan 0.000 0.438 167 V N 3.963 123.852 119.914 -0.041 0.000 2.567 167 V HA 0.466 4.586 4.120 0.000 0.000 0.289 167 V C -0.057 176.026 176.094 -0.018 0.000 1.049 167 V CA -0.558 61.712 62.300 -0.050 0.000 0.969 167 V CB 1.553 33.337 31.823 -0.065 0.000 0.995 167 V HN 0.809 nan 8.190 nan 0.000 0.471 168 Q N 2.784 122.577 119.800 -0.010 0.000 2.275 168 Q HA 0.329 4.669 4.340 0.000 0.000 0.266 168 Q C -0.926 175.083 176.000 0.016 0.000 1.002 168 Q CA -0.436 55.373 55.803 0.010 0.000 0.761 168 Q CB 2.628 31.374 28.738 0.013 0.000 1.255 168 Q HN 0.753 nan 8.270 nan 0.000 0.446 169 Q N 3.529 123.353 119.800 0.040 0.000 2.296 169 Q HA 0.154 4.494 4.340 0.000 0.000 0.263 169 Q C -0.126 175.898 176.000 0.040 0.000 1.026 169 Q CA 0.285 56.118 55.803 0.050 0.000 0.912 169 Q CB 0.519 29.332 28.738 0.124 0.000 1.198 169 Q HN 0.725 nan 8.270 nan 0.000 0.407 170 L N 3.075 124.293 121.223 -0.008 0.000 2.731 170 L HA 0.114 4.454 4.340 0.000 0.000 0.240 170 L C 1.179 178.002 176.870 -0.080 0.000 1.120 170 L CA -0.278 54.545 54.840 -0.028 0.000 0.913 170 L CB 0.173 42.221 42.059 -0.017 0.000 1.213 170 L HN 0.728 nan 8.230 nan 0.000 0.515 171 D N 1.894 122.225 120.400 -0.114 0.000 1.852 171 D HA -0.026 4.614 4.640 0.000 0.000 0.277 171 D C -1.749 174.393 176.300 -0.264 0.000 1.056 171 D CA 0.275 54.184 54.000 -0.151 0.000 0.962 171 D CB -0.811 39.901 40.800 -0.147 0.000 1.390 171 D HN -0.033 nan 8.370 nan 0.000 0.518 172 P HA 0.049 nan 4.420 nan 0.000 0.262 172 P C -0.385 176.564 177.300 -0.585 0.000 1.182 172 P CA 0.600 63.314 63.100 -0.643 0.000 0.761 172 P CB 0.376 31.382 31.700 -1.157 0.000 0.795 173 I N 3.676 124.079 120.570 -0.277 0.000 2.569 173 I HA 0.354 4.524 4.170 0.000 0.000 0.296 173 I C -0.440 175.678 176.117 0.001 0.000 1.028 173 I CA -1.516 59.708 61.300 -0.126 0.000 1.082 173 I CB 1.623 39.585 38.000 -0.064 0.000 1.264 173 I HN 0.241 nan 8.210 nan 0.000 0.429 174 Y N 4.948 125.359 120.300 0.186 0.000 2.316 174 Y HA 0.499 5.049 4.550 0.000 0.000 0.324 174 Y C -0.160 175.794 175.900 0.090 0.000 1.267 174 Y CA -0.742 57.450 58.100 0.152 0.000 1.311 174 Y CB 1.675 40.201 38.460 0.111 0.000 1.267 174 Y HN 0.160 nan 8.280 nan 0.000 0.516 175 V N 2.309 122.406 119.914 0.305 0.000 2.462 175 V HA 0.120 4.240 4.120 0.000 0.000 0.288 175 V C -1.326 174.819 176.094 0.085 0.000 1.020 175 V CA -0.993 61.399 62.300 0.154 0.000 0.857 175 V CB 1.275 33.217 31.823 0.199 0.000 1.013 175 V HN 0.674 nan 8.190 nan 0.000 0.431 176 D N 3.595 124.003 120.400 0.012 0.000 2.339 176 D HA 0.397 5.037 4.640 0.000 0.000 0.256 176 D C -0.190 176.089 176.300 -0.034 0.000 1.214 176 D CA 0.350 54.327 54.000 -0.038 0.000 0.877 176 D CB 1.661 42.421 40.800 -0.067 0.000 1.111 176 D HN 0.270 nan 8.370 nan 0.000 0.478 177 V N 2.787 122.688 119.914 -0.021 0.000 2.459 177 V HA 0.436 4.556 4.120 0.000 0.000 0.295 177 V C 0.382 176.476 176.094 0.000 0.000 1.029 177 V CA -0.606 61.694 62.300 -0.001 0.000 0.874 177 V CB 2.078 33.915 31.823 0.023 0.000 0.985 177 V HN 0.448 nan 8.190 nan 0.000 0.438 178 T N 5.128 119.687 114.554 0.008 0.000 2.791 178 T HA 0.487 4.837 4.350 0.000 0.000 0.288 178 T C -0.583 174.136 174.700 0.032 0.000 0.999 178 T CA -0.495 61.613 62.100 0.013 0.000 0.952 178 T CB 1.015 69.885 68.868 0.003 0.000 0.938 178 T HN 0.557 nan 8.240 nan 0.000 0.444 179 Q N 2.653 122.476 119.800 0.038 0.000 2.387 179 Q HA 0.445 4.785 4.340 0.000 0.000 0.273 179 Q C -2.697 173.324 176.000 0.036 0.000 1.089 179 Q CA -2.608 53.223 55.803 0.047 0.000 0.824 179 Q CB 2.045 30.822 28.738 0.066 0.000 1.367 179 Q HN 0.300 nan 8.270 nan 0.000 0.443 180 P HA 0.019 nan 4.420 nan 0.000 0.271 180 P C 0.753 178.066 177.300 0.021 0.000 1.216 180 P CA 0.334 63.448 63.100 0.023 0.000 0.771 180 P CB 0.765 32.478 31.700 0.021 0.000 0.864 181 S N 2.424 118.133 115.700 0.016 0.000 2.414 181 S HA -0.261 4.209 4.470 0.000 0.000 0.241 181 S C 1.707 176.312 174.600 0.008 0.000 1.079 181 S CA 2.575 60.782 58.200 0.012 0.000 1.087 181 S CB -0.912 62.292 63.200 0.006 0.000 0.927 181 S HN 0.544 nan 8.310 nan 0.000 0.456 182 T N 1.893 116.452 114.554 0.007 0.000 2.622 182 T HA -0.065 4.285 4.350 0.000 0.000 0.266 182 T C 2.103 176.804 174.700 0.001 0.000 1.047 182 T CA 1.640 63.740 62.100 0.002 0.000 1.159 182 T CB -0.999 67.871 68.868 0.003 0.000 0.863 182 T HN 0.612 nan 8.240 nan 0.000 0.422 183 A N 2.053 124.881 122.820 0.013 0.000 1.927 183 A HA -0.101 4.219 4.320 0.000 0.000 0.220 183 A C 2.291 179.886 177.584 0.018 0.000 1.185 183 A CA 1.418 53.467 52.037 0.020 0.000 0.639 183 A CB -1.018 18.004 19.000 0.038 0.000 0.820 183 A HN 0.447 nan 8.150 nan 0.000 0.451 184 L N -0.549 120.691 121.223 0.028 0.000 2.079 184 L HA -0.161 4.179 4.340 0.000 0.000 0.210 184 L C 2.282 179.122 176.870 -0.049 0.000 1.081 184 L CA 1.924 56.784 54.840 0.033 0.000 0.752 184 L CB -0.739 41.351 42.059 0.052 0.000 0.896 184 L HN 0.488 nan 8.230 nan 0.000 0.433 185 L N -0.702 120.493 121.223 -0.047 0.000 2.044 185 L HA -0.166 4.174 4.340 0.000 0.000 0.205 185 L C 2.855 179.667 176.870 -0.097 0.000 1.075 185 L CA 0.770 55.565 54.840 -0.075 0.000 0.747 185 L CB -0.634 41.398 42.059 -0.045 0.000 0.903 185 L HN 0.279 nan 8.230 nan 0.000 0.435 186 R N 1.124 121.587 120.500 -0.062 0.000 2.112 186 R HA -0.218 4.122 4.340 0.000 0.000 0.242 186 R C 2.143 178.386 176.300 -0.094 0.000 1.137 186 R CA 1.975 58.041 56.100 -0.057 0.000 0.944 186 R CB -0.894 29.392 30.300 -0.025 0.000 0.857 186 R HN 0.353 nan 8.270 nan 0.000 0.435 187 L N 0.399 121.556 121.223 -0.109 0.000 2.046 187 L HA -0.138 4.202 4.340 0.000 0.000 0.208 187 L C 2.886 179.496 176.870 -0.433 0.000 1.077 187 L CA 1.282 56.016 54.840 -0.175 0.000 0.747 187 L CB -0.528 41.497 42.059 -0.057 0.000 0.896 187 L HN 0.176 nan 8.230 nan 0.000 0.432 188 R N 0.269 120.460 120.500 -0.515 0.000 2.127 188 R HA -0.152 4.188 4.340 0.000 0.000 0.238 188 R C 2.410 178.524 176.300 -0.311 0.000 1.134 188 R CA 1.298 57.056 56.100 -0.570 0.000 0.975 188 R CB -0.294 29.786 30.300 -0.366 0.000 0.865 188 R HN 0.445 nan 8.270 nan 0.000 0.447 189 R N 0.728 121.109 120.500 -0.199 0.000 2.061 189 R HA -0.098 4.242 4.340 0.000 0.000 0.230 189 R C 2.232 178.472 176.300 -0.101 0.000 1.140 189 R CA 1.494 57.522 56.100 -0.119 0.000 0.940 189 R CB -0.292 29.959 30.300 -0.081 0.000 0.839 189 R HN 0.334 nan 8.270 nan 0.000 0.429 190 E N 1.186 121.329 120.200 -0.094 0.000 2.147 190 E HA -0.251 4.099 4.350 0.000 0.000 0.199 190 E C 1.995 178.565 176.600 -0.051 0.000 1.005 190 E CA 1.099 57.466 56.400 -0.055 0.000 0.810 190 E CB -0.303 29.375 29.700 -0.036 0.000 0.736 190 E HN 0.224 nan 8.360 nan 0.000 0.460 191 L N 0.932 122.095 121.223 -0.101 0.000 2.046 191 L HA -0.138 4.202 4.340 0.000 0.000 0.208 191 L C 2.236 179.087 176.870 -0.032 0.000 1.077 191 L CA 2.215 57.024 54.840 -0.051 0.000 0.747 191 L CB -0.841 41.138 42.059 -0.133 0.000 0.896 191 L HN 0.106 nan 8.230 nan 0.000 0.432 192 A N -0.401 122.383 122.820 -0.061 0.000 1.970 192 A HA -0.096 4.224 4.320 0.000 0.000 0.216 192 A C 2.077 179.647 177.584 -0.024 0.000 1.170 192 A CA 1.108 53.123 52.037 -0.036 0.000 0.645 192 A CB -0.597 18.375 19.000 -0.048 0.000 0.816 192 A HN 0.651 nan 8.150 nan 0.000 0.447 193 S N -0.786 114.898 115.700 -0.028 0.000 2.840 193 S HA 0.368 4.838 4.470 0.000 0.000 0.235 193 S C 1.374 175.969 174.600 -0.008 0.000 0.968 193 S CA 0.846 59.035 58.200 -0.018 0.000 1.026 193 S CB -0.954 62.233 63.200 -0.021 0.000 0.788 193 S HN 1.769 nan 8.310 nan 0.000 0.487 194 G N 1.471 110.270 108.800 -0.002 0.000 2.216 194 G HA2 -0.445 3.515 3.960 0.000 0.000 0.269 194 G HA3 -0.445 3.515 3.960 0.000 0.000 0.269 194 G C 0.688 175.595 174.900 0.011 0.000 0.981 194 G CA 0.811 45.915 45.100 0.007 0.000 0.658 194 G HN 0.638 nan 8.290 nan 0.000 0.539 195 Q N -1.192 118.611 119.800 0.006 0.000 2.541 195 Q HA 0.275 4.615 4.340 0.000 0.000 0.215 195 Q C 0.169 176.182 176.000 0.022 0.000 0.977 195 Q CA 0.416 56.225 55.803 0.010 0.000 0.934 195 Q CB -0.058 28.682 28.738 0.002 0.000 0.988 195 Q HN 0.466 nan 8.270 nan 0.000 0.521 196 L N 0.419 121.661 121.223 0.031 0.000 2.401 196 L HA 0.282 4.622 4.340 0.000 0.000 0.266 196 L C -0.770 176.136 176.870 0.059 0.000 0.991 196 L CA -0.461 54.413 54.840 0.057 0.000 0.818 196 L CB 2.124 44.235 42.059 0.087 0.000 1.321 196 L HN -0.049 nan 8.230 nan 0.000 0.413 197 E N 4.263 124.499 120.200 0.059 0.000 2.161 197 E HA 0.046 4.396 4.350 0.000 0.000 0.263 197 E C -0.183 176.449 176.600 0.054 0.000 1.185 197 E CA -0.428 56.001 56.400 0.048 0.000 0.938 197 E CB 0.303 30.027 29.700 0.040 0.000 1.023 197 E HN 0.285 nan 8.360 nan 0.000 0.433 198 R N 2.038 122.568 120.500 0.049 0.000 2.740 198 R HA -0.051 4.289 4.340 0.000 0.000 0.263 198 R C 0.227 176.547 176.300 0.033 0.000 0.997 198 R CA 0.874 57.005 56.100 0.051 0.000 1.108 198 R CB 0.776 31.099 30.300 0.038 0.000 0.969 198 R HN 0.673 nan 8.270 nan 0.000 0.431 199 A N 0.121 122.958 122.820 0.028 0.000 2.664 199 A HA 0.378 4.698 4.320 0.000 0.000 0.222 199 A C 0.450 178.036 177.584 0.002 0.000 1.320 199 A CA 0.688 52.726 52.037 0.001 0.000 1.029 199 A CB 0.835 19.818 19.000 -0.028 0.000 1.318 199 A HN 0.844 nan 8.150 nan 0.000 0.589 200 G N -0.500 108.313 108.800 0.022 0.000 2.359 200 G HA2 0.319 4.279 3.960 0.000 0.000 0.293 200 G HA3 0.319 4.279 3.960 0.000 0.000 0.293 200 G C -2.184 172.742 174.900 0.043 0.000 1.300 200 G CA -0.610 44.504 45.100 0.023 0.000 0.888 200 G HN -0.010 nan 8.290 nan 0.000 0.541 201 D N 1.502 121.926 120.400 0.040 0.000 2.434 201 D HA 0.154 4.794 4.640 0.000 0.000 0.252 201 D C 0.861 177.208 176.300 0.078 0.000 1.185 201 D CA 0.533 54.564 54.000 0.051 0.000 0.886 201 D CB 0.543 41.366 40.800 0.037 0.000 1.148 201 D HN 0.512 nan 8.370 nan 0.000 0.483 202 N N 0.106 118.879 118.700 0.121 0.000 2.800 202 N HA -0.201 4.539 4.740 0.000 0.000 0.250 202 N C -0.793 174.897 175.510 0.299 0.000 1.078 202 N CA 1.088 54.273 53.050 0.224 0.000 0.804 202 N CB -0.698 37.886 38.487 0.162 0.000 1.135 202 N HN 0.591 nan 8.380 nan 0.000 0.565 203 A N -0.361 122.561 122.820 0.171 0.000 2.374 203 A HA 0.846 5.166 4.320 0.000 0.000 0.305 203 A C -0.332 177.285 177.584 0.054 0.000 1.053 203 A CA 0.161 52.203 52.037 0.010 0.000 0.726 203 A CB 1.830 20.802 19.000 -0.047 0.000 1.229 203 A HN 0.369 nan 8.150 nan 0.000 0.431 204 A N 2.287 125.095 122.820 -0.021 0.000 2.337 204 A HA 0.677 4.997 4.320 0.000 0.000 0.329 204 A C -0.045 177.517 177.584 -0.037 0.000 1.146 204 A CA -0.691 51.383 52.037 0.061 0.000 0.800 204 A CB 0.597 19.728 19.000 0.219 0.000 1.220 204 A HN 0.783 nan 8.150 nan 0.000 0.472 205 K N 0.613 121.008 120.400 -0.008 0.000 2.436 205 K HA 0.398 4.718 4.320 0.000 0.000 0.275 205 K C -0.691 175.900 176.600 -0.015 0.000 0.999 205 K CA 0.263 56.532 56.287 -0.030 0.000 0.980 205 K CB 0.590 33.089 32.500 -0.001 0.000 0.919 205 K HN 0.412 nan 8.250 nan 0.000 0.484 206 V N 1.068 120.961 119.914 -0.036 0.000 3.114 206 V HA 0.262 4.382 4.120 0.000 0.000 0.308 206 V C -0.715 175.489 176.094 0.184 0.000 1.168 206 V CA -0.974 61.356 62.300 0.049 0.000 1.015 206 V CB 2.491 34.327 31.823 0.022 0.000 1.050 206 V HN 0.783 nan 8.190 nan 0.000 0.433 207 S N 2.101 117.962 115.700 0.267 0.000 2.578 207 S HA 0.816 5.286 4.470 0.000 0.000 0.301 207 S C -1.026 173.778 174.600 0.340 0.000 1.091 207 S CA -0.476 57.925 58.200 0.335 0.000 1.032 207 S CB 1.841 65.154 63.200 0.187 0.000 1.064 207 S HN 0.543 nan 8.310 nan 0.000 0.508 208 L N 2.346 123.687 121.223 0.196 0.000 2.329 208 L HA 0.600 4.940 4.340 0.000 0.000 0.279 208 L C -0.539 176.332 176.870 0.002 0.000 1.014 208 L CA -0.213 54.566 54.840 -0.103 0.000 0.814 208 L CB 1.273 42.855 42.059 -0.795 0.000 1.257 208 L HN 0.650 nan 8.230 nan 0.000 0.424 209 K N 5.943 126.355 120.400 0.020 0.000 2.572 209 K HA 0.450 4.770 4.320 0.000 0.000 0.244 209 K C -1.098 175.538 176.600 0.060 0.000 0.965 209 K CA -0.566 55.761 56.287 0.067 0.000 0.943 209 K CB 0.600 33.164 32.500 0.106 0.000 1.154 209 K HN 0.677 nan 8.250 nan 0.000 0.447 210 L N 3.273 124.513 121.223 0.028 0.000 2.492 210 L HA -0.036 4.304 4.340 0.000 0.000 0.280 210 L C 1.704 178.611 176.870 0.063 0.000 1.240 210 L CA 0.207 55.057 54.840 0.017 0.000 0.831 210 L CB 0.316 42.386 42.059 0.019 0.000 1.100 210 L HN 0.749 nan 8.230 nan 0.000 0.505 211 E N -0.505 119.731 120.200 0.059 0.000 2.472 211 E HA -0.226 4.124 4.350 0.000 0.000 0.200 211 E C 0.888 177.519 176.600 0.052 0.000 1.046 211 E CA 0.881 57.328 56.400 0.077 0.000 0.871 211 E CB -0.067 29.672 29.700 0.064 0.000 0.806 211 E HN 0.739 nan 8.360 nan 0.000 0.533 212 D N 0.522 120.948 120.400 0.043 0.000 2.144 212 D HA -0.091 4.549 4.640 0.000 0.000 0.200 212 D C 1.573 177.893 176.300 0.034 0.000 0.978 212 D CA 2.272 56.291 54.000 0.031 0.000 0.833 212 D CB 0.069 40.887 40.800 0.030 0.000 0.961 212 D HN 0.379 nan 8.370 nan 0.000 0.470 213 G N -0.737 108.091 108.800 0.045 0.000 2.481 213 G HA2 -0.207 3.753 3.960 0.000 0.000 0.200 213 G HA3 -0.207 3.753 3.960 0.000 0.000 0.200 213 G C 0.467 175.391 174.900 0.040 0.000 1.012 213 G CA 0.461 45.586 45.100 0.041 0.000 0.676 213 G HN 0.614 nan 8.290 nan 0.000 0.488 214 S N 0.866 116.589 115.700 0.038 0.000 2.592 214 S HA 0.479 4.949 4.470 0.000 0.000 0.256 214 S C -0.033 174.597 174.600 0.050 0.000 1.369 214 S CA 0.246 58.469 58.200 0.038 0.000 0.984 214 S CB 0.945 64.167 63.200 0.037 0.000 0.919 214 S HN 0.410 nan 8.310 nan 0.000 0.576 215 Q N 0.942 120.771 119.800 0.047 0.000 2.394 215 Q HA 0.261 4.601 4.340 0.000 0.000 0.259 215 Q C -1.248 174.797 176.000 0.075 0.000 1.021 215 Q CA -0.438 55.402 55.803 0.061 0.000 0.805 215 Q CB 1.220 29.983 28.738 0.042 0.000 1.226 215 Q HN 0.761 nan 8.270 nan 0.000 0.476 216 Y N 6.379 126.654 120.300 -0.041 0.000 2.802 216 Y HA -0.063 4.487 4.550 0.000 0.000 0.333 216 Y C -1.140 174.754 175.900 -0.011 0.000 1.244 216 Y CA -0.841 57.227 58.100 -0.054 0.000 1.558 216 Y CB 0.579 38.956 38.460 -0.140 0.000 1.233 216 Y HN 0.499 nan 8.280 nan 0.000 0.547 217 P HA -0.236 nan 4.420 nan 0.000 0.216 217 P C 0.095 177.243 177.300 -0.252 0.000 1.157 217 P CA 1.545 64.454 63.100 -0.318 0.000 0.880 217 P CB 0.261 31.753 31.700 -0.347 0.000 0.791 218 L N -0.242 120.722 121.223 -0.432 0.000 2.454 218 L HA 0.302 4.642 4.340 0.000 0.000 0.256 218 L C 0.989 178.031 176.870 0.286 0.000 1.136 218 L CA -0.692 54.123 54.840 -0.042 0.000 0.804 218 L CB 0.296 42.369 42.059 0.024 0.000 1.181 218 L HN 0.066 nan 8.230 nan 0.000 0.469 219 E N -0.603 119.762 120.200 0.274 0.000 2.393 219 E HA 0.782 5.132 4.350 0.000 0.000 0.273 219 E C -0.881 175.776 176.600 0.095 0.000 0.918 219 E CA -0.957 55.639 56.400 0.327 0.000 0.773 219 E CB 2.295 32.106 29.700 0.185 0.000 1.275 219 E HN 0.621 nan 8.360 nan 0.000 0.451 220 G N 0.592 109.236 108.800 -0.259 0.000 2.827 220 G HA2 0.437 4.397 3.960 0.000 0.000 0.296 220 G HA3 0.437 4.397 3.960 0.000 0.000 0.296 220 G C -1.024 173.595 174.900 -0.468 0.000 1.362 220 G CA -1.210 43.620 45.100 -0.451 0.000 0.809 220 G HN 0.384 nan 8.290 nan 0.000 0.522 221 R N -0.848 119.436 120.500 -0.361 0.000 2.594 221 R HA 0.364 4.704 4.340 0.000 0.000 0.272 221 R C -0.971 175.139 176.300 -0.315 0.000 1.074 221 R CA -0.384 55.559 56.100 -0.262 0.000 1.105 221 R CB 1.082 31.287 30.300 -0.157 0.000 1.008 221 R HN 0.252 nan 8.270 nan 0.000 0.472 222 L N 2.994 124.034 121.223 -0.305 0.000 2.433 222 L HA 0.239 4.579 4.340 0.000 0.000 0.256 222 L C -0.703 175.839 176.870 -0.547 0.000 1.063 222 L CA -0.326 54.286 54.840 -0.380 0.000 0.922 222 L CB 1.057 42.878 42.059 -0.398 0.000 1.238 222 L HN 0.415 nan 8.230 nan 0.000 0.466 223 E N 3.186 123.188 120.200 -0.330 0.000 2.415 223 E HA 0.007 4.357 4.350 0.000 0.000 0.263 223 E C 0.292 176.709 176.600 -0.304 0.000 0.995 223 E CA 0.496 56.748 56.400 -0.246 0.000 0.915 223 E CB 0.547 30.192 29.700 -0.091 0.000 0.951 223 E HN 0.588 nan 8.360 nan 0.000 0.449 224 F N 0.306 120.251 119.950 -0.009 0.000 2.754 224 F HA -0.048 4.479 4.527 0.000 0.000 0.297 224 F C 1.585 177.375 175.800 -0.017 0.000 1.122 224 F CA -0.216 57.778 58.000 -0.010 0.000 1.400 224 F CB 0.400 39.396 39.000 -0.006 0.000 1.117 224 F HN 0.208 nan 8.300 nan 0.000 0.587 225 S N 1.696 117.472 115.700 0.126 0.000 2.525 225 S HA 0.050 4.520 4.470 0.000 0.000 0.285 225 S C -0.044 174.573 174.600 0.029 0.000 1.283 225 S CA -0.928 57.312 58.200 0.065 0.000 1.072 225 S CB 0.209 63.427 63.200 0.030 0.000 0.867 225 S HN 0.370 nan 8.310 nan 0.000 0.492 226 E N 2.764 122.979 120.200 0.025 0.000 2.398 226 E HA 0.269 4.619 4.350 0.000 0.000 0.263 226 E C 0.184 176.765 176.600 -0.031 0.000 1.046 226 E CA -0.679 55.722 56.400 0.002 0.000 0.908 226 E CB 0.614 30.317 29.700 0.006 0.000 0.963 226 E HN 0.304 nan 8.360 nan 0.000 0.431 227 V N 0.900 120.783 119.914 -0.053 0.000 3.307 227 V HA 0.167 4.287 4.120 0.000 0.000 0.244 227 V C 0.186 176.243 176.094 -0.063 0.000 1.196 227 V CA 0.872 63.124 62.300 -0.080 0.000 1.132 227 V CB -0.091 31.654 31.823 -0.132 0.000 0.875 227 V HN 0.868 nan 8.190 nan 0.000 0.468 228 S N -0.929 114.742 115.700 -0.048 0.000 2.578 228 S HA 0.677 5.147 4.470 0.000 0.000 0.272 228 S C -1.462 173.123 174.600 -0.025 0.000 1.145 228 S CA -0.625 57.552 58.200 -0.038 0.000 0.835 228 S CB 2.199 65.372 63.200 -0.045 0.000 1.104 228 S HN 0.026 nan 8.310 nan 0.000 0.458 229 V N 1.579 121.481 119.914 -0.019 0.000 2.524 229 V HA 0.433 4.553 4.120 0.000 0.000 0.297 229 V C -1.126 174.961 176.094 -0.011 0.000 1.035 229 V CA -0.745 61.548 62.300 -0.012 0.000 0.867 229 V CB 1.785 33.603 31.823 -0.008 0.000 1.004 229 V HN 0.977 nan 8.190 nan 0.000 0.426 230 D N 3.973 124.368 120.400 -0.008 0.000 2.498 230 D HA 0.102 4.742 4.640 0.000 0.000 0.229 230 D C 1.181 177.479 176.300 -0.004 0.000 1.188 230 D CA 0.100 54.096 54.000 -0.007 0.000 1.028 230 D CB 0.952 41.749 40.800 -0.005 0.000 1.087 230 D HN 0.644 nan 8.370 nan 0.000 0.510 231 E N 0.838 121.035 120.200 -0.005 0.000 2.284 231 E HA -0.177 4.173 4.350 0.000 0.000 0.200 231 E C 1.982 178.581 176.600 -0.002 0.000 1.008 231 E CA 0.727 57.125 56.400 -0.003 0.000 0.829 231 E CB 0.118 29.815 29.700 -0.004 0.000 0.744 231 E HN 0.441 nan 8.360 nan 0.000 0.491 232 G N -0.059 108.740 108.800 -0.002 0.000 2.650 232 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 232 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 232 G C 1.308 176.209 174.900 0.002 0.000 1.136 232 G CA 0.962 46.062 45.100 -0.000 0.000 0.789 232 G HN 0.180 nan 8.290 nan 0.000 0.536 233 T N -1.380 113.175 114.554 0.002 0.000 2.954 233 T HA 0.367 4.717 4.350 0.000 0.000 0.252 233 T C 1.919 176.622 174.700 0.005 0.000 0.983 233 T CA 0.852 62.955 62.100 0.004 0.000 0.941 233 T CB 0.676 69.547 68.868 0.005 0.000 1.141 233 T HN 0.824 nan 8.240 nan 0.000 0.500 234 G N 2.460 111.261 108.800 0.003 0.000 2.267 234 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 234 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 234 G C 0.502 175.404 174.900 0.005 0.000 0.998 234 G CA 0.403 45.505 45.100 0.003 0.000 0.620 234 G HN 1.014 nan 8.290 nan 0.000 0.529 235 S N -0.044 115.660 115.700 0.006 0.000 2.560 235 S HA 0.593 5.063 4.470 0.000 0.000 0.284 235 S C 0.399 175.003 174.600 0.006 0.000 1.327 235 S CA 0.026 58.232 58.200 0.009 0.000 1.055 235 S CB 2.225 65.432 63.200 0.011 0.000 0.868 235 S HN 1.138 nan 8.310 nan 0.000 0.506 236 V N 2.082 122.002 119.914 0.011 0.000 2.966 236 V HA 0.617 4.737 4.120 0.000 0.000 0.317 236 V C 0.371 176.468 176.094 0.005 0.000 1.070 236 V CA -0.772 61.533 62.300 0.008 0.000 1.008 236 V CB 1.927 33.761 31.823 0.019 0.000 1.070 236 V HN 1.030 nan 8.190 nan 0.000 0.457 237 T N 4.054 118.603 114.554 -0.008 0.000 2.847 237 T HA 0.634 4.984 4.350 0.000 0.000 0.291 237 T C -0.448 174.231 174.700 -0.036 0.000 0.998 237 T CA -0.160 61.926 62.100 -0.023 0.000 0.967 237 T CB 0.605 69.448 68.868 -0.041 0.000 0.954 237 T HN 0.606 nan 8.240 nan 0.000 0.441 238 I N 0.415 120.967 120.570 -0.030 0.000 3.023 238 I HA 0.769 4.939 4.170 0.000 0.000 0.312 238 I C -0.416 175.648 176.117 -0.087 0.000 1.056 238 I CA -1.496 59.773 61.300 -0.052 0.000 1.033 238 I CB 1.925 39.916 38.000 -0.014 0.000 1.233 238 I HN 0.257 nan 8.210 nan 0.000 0.462 239 R N 1.940 122.365 120.500 -0.125 0.000 2.562 239 R HA 0.774 5.114 4.340 0.000 0.000 0.298 239 R C -0.897 175.376 176.300 -0.045 0.000 0.961 239 R CA -0.780 55.252 56.100 -0.113 0.000 0.881 239 R CB 2.186 32.305 30.300 -0.301 0.000 1.159 239 R HN 0.877 nan 8.270 nan 0.000 0.450 240 A N 2.236 125.085 122.820 0.048 0.000 2.312 240 A HA 0.613 4.933 4.320 0.000 0.000 0.328 240 A C -0.636 177.009 177.584 0.102 0.000 1.158 240 A CA -0.602 51.435 52.037 0.001 0.000 0.821 240 A CB 1.293 20.356 19.000 0.105 0.000 1.170 240 A HN 0.434 nan 8.150 nan 0.000 0.490 241 V N 2.533 122.371 119.914 -0.127 0.000 2.380 241 V HA 0.390 4.510 4.120 0.000 0.000 0.286 241 V C -1.181 174.743 176.094 -0.283 0.000 1.015 241 V CA -0.147 62.125 62.300 -0.047 0.000 0.834 241 V CB 0.191 32.037 31.823 0.038 0.000 1.009 241 V HN 0.695 nan 8.190 nan 0.000 0.428 242 F N 5.230 125.150 119.950 -0.051 0.000 2.425 242 F HA 0.633 5.160 4.527 0.000 0.000 0.331 242 F C -2.163 173.596 175.800 -0.068 0.000 1.085 242 F CA -2.715 55.259 58.000 -0.044 0.000 1.028 242 F CB 1.569 40.513 39.000 -0.093 0.000 1.177 242 F HN 0.274 nan 8.300 nan 0.000 0.487 243 P HA 0.159 nan 4.420 nan 0.000 0.275 243 P C -0.747 176.655 177.300 0.169 0.000 1.227 243 P CA -0.172 62.982 63.100 0.089 0.000 0.781 243 P CB 0.590 32.342 31.700 0.086 0.000 0.906 244 N N 2.186 120.924 118.700 0.062 0.000 2.664 244 N HA 0.233 4.973 4.740 0.000 0.000 0.287 244 N C -2.620 172.919 175.510 0.049 0.000 1.869 244 N CA -2.047 51.059 53.050 0.093 0.000 0.832 244 N CB 0.319 38.808 38.487 0.004 0.000 1.293 244 N HN 0.167 nan 8.380 nan 0.000 0.498 245 P HA 0.281 nan 4.420 nan 0.000 0.289 245 P C -0.198 177.122 177.300 0.033 0.000 1.299 245 P CA 0.125 63.235 63.100 0.017 0.000 0.766 245 P CB 0.691 32.394 31.700 0.005 0.000 1.226 246 N N -1.695 117.015 118.700 0.017 0.000 2.922 246 N HA -0.254 4.486 4.740 0.000 0.000 0.231 246 N C 0.448 175.976 175.510 0.029 0.000 0.889 246 N CA 1.371 54.434 53.050 0.020 0.000 1.027 246 N CB -2.186 36.314 38.487 0.022 0.000 1.059 246 N HN 0.683 nan 8.380 nan 0.000 0.613 247 N N 0.845 119.565 118.700 0.032 0.000 2.721 247 N HA -0.208 4.532 4.740 0.000 0.000 0.249 247 N C 0.429 175.960 175.510 0.036 0.000 1.072 247 N CA 1.436 54.501 53.050 0.025 0.000 0.710 247 N CB -0.624 37.870 38.487 0.012 0.000 0.993 247 N HN 0.655 nan 8.380 nan 0.000 0.547 248 E N -0.282 119.962 120.200 0.074 0.000 2.106 248 E HA -0.028 4.322 4.350 0.000 0.000 0.192 248 E C 0.630 177.256 176.600 0.043 0.000 0.984 248 E CA 0.676 57.128 56.400 0.087 0.000 0.806 248 E CB 0.159 29.966 29.700 0.180 0.000 0.750 248 E HN 0.440 nan 8.360 nan 0.000 0.458 249 L N 1.901 123.121 121.223 -0.004 0.000 2.326 249 L HA 0.317 4.657 4.340 0.000 0.000 0.278 249 L C -0.186 176.648 176.870 -0.061 0.000 1.092 249 L CA -0.263 54.517 54.840 -0.101 0.000 0.810 249 L CB 0.677 42.582 42.059 -0.257 0.000 1.153 249 L HN 0.024 nan 8.230 nan 0.000 0.439 250 L N 3.609 124.799 121.223 -0.054 0.000 2.354 250 L HA 0.553 4.893 4.340 0.000 0.000 0.264 250 L C -2.398 174.451 176.870 -0.035 0.000 1.008 250 L CA -2.142 52.680 54.840 -0.030 0.000 0.819 250 L CB 2.407 44.460 42.059 -0.009 0.000 1.339 250 L HN 0.306 nan 8.230 nan 0.000 0.420 251 P HA 0.128 nan 4.420 nan 0.000 0.267 251 P C 0.593 177.872 177.300 -0.035 0.000 1.200 251 P CA 0.668 63.753 63.100 -0.026 0.000 0.772 251 P CB 0.699 32.395 31.700 -0.007 0.000 0.855 252 G N 1.140 109.895 108.800 -0.076 0.000 2.194 252 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 252 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 252 G C 0.145 174.984 174.900 -0.101 0.000 0.987 252 G CA -0.326 44.714 45.100 -0.100 0.000 0.635 252 G HN 0.438 nan 8.290 nan 0.000 0.520 253 M N 0.530 120.087 119.600 -0.072 0.000 2.217 253 M HA 0.502 4.982 4.480 0.000 0.000 0.354 253 M C -0.297 175.963 176.300 -0.067 0.000 1.225 253 M CA 0.000 55.310 55.300 0.016 0.000 1.137 253 M CB 0.327 32.912 32.600 -0.025 0.000 1.576 253 M HN 0.036 nan 8.290 nan 0.000 0.461 254 F N 3.350 123.249 119.950 -0.085 0.000 2.368 254 F HA 0.375 4.902 4.527 0.000 0.000 0.362 254 F C 0.429 176.122 175.800 -0.179 0.000 1.137 254 F CA -0.761 57.166 58.000 -0.122 0.000 1.161 254 F CB -0.093 38.849 39.000 -0.096 0.000 1.265 254 F HN 0.307 nan 8.300 nan 0.000 0.530 255 V N -0.000 119.838 119.914 -0.125 0.000 3.352 255 V HA 0.643 4.763 4.120 0.000 0.000 0.299 255 V C -0.711 175.153 176.094 -0.384 0.000 1.228 255 V CA -0.675 61.518 62.300 -0.179 0.000 1.017 255 V CB 2.143 33.868 31.823 -0.162 0.000 1.237 255 V HN 0.540 nan 8.190 nan 0.000 0.472 256 H N 0.121 119.190 119.070 -0.001 0.000 3.096 256 H HA 0.727 5.283 4.556 0.000 0.000 0.335 256 H C -0.175 175.176 175.328 0.038 0.000 0.990 256 H CA 0.243 56.308 56.048 0.027 0.000 1.393 256 H CB 1.601 31.384 29.762 0.035 0.000 1.742 256 H HN 1.152 nan 8.280 nan 0.000 0.501 257 A N 3.153 126.086 122.820 0.189 0.000 2.304 257 A HA 0.509 4.829 4.320 0.000 0.000 0.271 257 A C -0.175 177.517 177.584 0.180 0.000 1.091 257 A CA -0.406 51.756 52.037 0.208 0.000 0.812 257 A CB 0.743 19.863 19.000 0.200 0.000 1.056 257 A HN 0.726 nan 8.150 nan 0.000 0.489 258 Q N 0.167 120.070 119.800 0.171 0.000 2.347 258 Q HA 0.690 5.030 4.340 0.000 0.000 0.271 258 Q C -1.271 174.794 176.000 0.108 0.000 1.064 258 Q CA -0.347 55.530 55.803 0.124 0.000 0.800 258 Q CB 2.397 31.200 28.738 0.108 0.000 1.304 258 Q HN 0.681 nan 8.270 nan 0.000 0.438 259 L N 0.000 121.277 121.223 0.091 0.000 2.949 259 L HA 0.000 4.340 4.340 0.000 0.000 0.249 259 L CA 0.000 54.891 54.840 0.085 0.000 0.813 259 L CB 0.000 42.120 42.059 0.102 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502