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_A 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 0.000 174.724 174.700 0.040 0.000 1.109 29 T CA 0.000 62.121 62.100 0.035 0.000 1.349 29 T CB 0.000 68.898 68.868 0.050 0.000 0.612 30 E N 1.299 121.521 120.200 0.037 0.000 2.287 30 E HA 0.441 4.791 4.350 -0.000 0.000 0.274 30 E C -1.269 175.388 176.600 0.095 0.000 0.896 30 E CA -0.509 55.919 56.400 0.046 0.000 0.788 30 E CB 1.580 31.251 29.700 -0.049 0.000 1.244 30 E HN 0.381 nan 8.360 nan 0.000 0.408 31 L N 5.130 126.440 121.223 0.146 0.000 2.272 31 L HA 0.485 4.825 4.340 -0.000 0.000 0.289 31 L C -2.127 174.877 176.870 0.224 0.000 1.032 31 L CA -1.998 52.936 54.840 0.156 0.000 0.810 31 L CB 0.746 42.873 42.059 0.114 0.000 1.205 31 L HN 0.243 nan 8.230 nan 0.000 0.422 32 P HA 0.373 nan 4.420 nan 0.000 0.278 32 P C -0.330 176.965 177.300 -0.009 0.000 1.238 32 P CA 0.005 63.176 63.100 0.119 0.000 0.794 32 P CB 2.036 33.839 31.700 0.172 0.000 0.955 33 G N 1.566 110.297 108.800 -0.116 0.000 2.550 33 G HA2 0.483 4.443 3.960 -0.000 0.000 0.293 33 G HA3 0.483 4.443 3.960 -0.000 0.000 0.293 33 G C -1.500 173.287 174.900 -0.190 0.000 1.402 33 G CA -0.677 44.358 45.100 -0.109 0.000 0.784 33 G HN 0.338 nan 8.290 nan 0.000 0.482 34 R N 0.229 120.609 120.500 -0.200 0.000 2.637 34 R HA 0.642 4.982 4.340 -0.000 0.000 0.291 34 R C -0.017 176.182 176.300 -0.169 0.000 0.963 34 R CA -0.581 55.350 56.100 -0.283 0.000 0.901 34 R CB 1.435 31.513 30.300 -0.370 0.000 1.160 34 R HN 0.839 nan 8.270 nan 0.000 0.457 35 T N 0.054 114.508 114.554 -0.166 0.000 2.897 35 T HA 0.464 4.814 4.350 -0.000 0.000 0.294 35 T C 0.161 174.830 174.700 -0.052 0.000 1.004 35 T CA -0.712 61.332 62.100 -0.093 0.000 1.106 35 T CB 0.889 69.684 68.868 -0.120 0.000 0.949 35 T HN 0.310 nan 8.240 nan 0.000 0.520 36 N N 0.157 118.875 118.700 0.031 0.000 2.329 36 N HA 0.533 5.273 4.740 -0.000 0.000 0.282 36 N C -0.607 174.968 175.510 0.109 0.000 1.198 36 N CA -0.671 52.414 53.050 0.057 0.000 0.790 36 N CB 2.194 40.723 38.487 0.070 0.000 1.579 36 N HN 0.974 nan 8.380 nan 0.000 0.475 37 A N 0.685 123.551 122.820 0.076 0.000 2.555 37 A HA 0.022 4.342 4.320 -0.000 0.000 0.233 37 A C 0.850 178.515 177.584 0.135 0.000 1.060 37 A CA 0.129 52.214 52.037 0.079 0.000 0.759 37 A CB -0.241 18.788 19.000 0.049 0.000 0.995 37 A HN 0.709 nan 8.150 nan 0.000 0.506 38 F N 1.054 120.930 119.950 -0.122 0.000 2.325 38 F HA 0.133 4.660 4.527 -0.000 0.000 0.299 38 F C 1.171 176.933 175.800 -0.063 0.000 1.090 38 F CA 1.611 59.432 58.000 -0.299 0.000 1.392 38 F CB 0.056 38.826 39.000 -0.384 0.000 1.053 38 F HN 0.648 nan 8.300 nan 0.000 0.521 39 R N -0.110 120.411 120.500 0.035 0.000 2.604 39 R HA 0.417 4.757 4.340 -0.000 0.000 0.261 39 R C -2.020 174.289 176.300 0.015 0.000 1.080 39 R CA -0.510 55.580 56.100 -0.017 0.000 0.917 39 R CB 1.128 31.425 30.300 -0.005 0.000 1.252 39 R HN 0.013 nan 8.270 nan 0.000 0.456 40 I N 3.493 124.063 120.570 -0.001 0.000 2.448 40 I HA 0.436 4.606 4.170 -0.000 0.000 0.281 40 I C -0.211 175.903 176.117 -0.005 0.000 1.027 40 I CA -0.620 60.681 61.300 0.001 0.000 1.111 40 I CB 1.804 39.805 38.000 0.001 0.000 1.236 40 I HN 0.659 nan 8.210 nan 0.000 0.452 41 A N 5.827 128.644 122.820 -0.005 0.000 2.295 41 A HA 0.710 5.030 4.320 -0.000 0.000 0.318 41 A C -0.410 177.169 177.584 -0.008 0.000 1.134 41 A CA -0.441 51.592 52.037 -0.007 0.000 0.827 41 A CB 0.963 19.958 19.000 -0.008 0.000 1.136 41 A HN 0.697 nan 8.150 nan 0.000 0.493 42 E N 0.146 120.343 120.200 -0.005 0.000 2.227 42 E HA 0.518 4.868 4.350 -0.000 0.000 0.268 42 E C -1.321 175.281 176.600 0.004 0.000 0.907 42 E CA -0.785 55.614 56.400 -0.001 0.000 0.786 42 E CB 2.196 31.894 29.700 -0.002 0.000 1.191 42 E HN 0.395 nan 8.360 nan 0.000 0.411 43 V N 3.088 123.011 119.914 0.015 0.000 2.370 43 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 43 V C -0.081 176.017 176.094 0.007 0.000 1.029 43 V CA -0.569 61.750 62.300 0.033 0.000 0.870 43 V CB 0.864 32.742 31.823 0.091 0.000 0.984 43 V HN 0.597 nan 8.190 nan 0.000 0.451 44 R N 4.757 125.251 120.500 -0.010 0.000 2.725 44 R HA 0.587 4.927 4.340 -0.000 0.000 0.277 44 R C -2.840 173.423 176.300 -0.062 0.000 0.987 44 R CA -1.624 54.449 56.100 -0.045 0.000 0.901 44 R CB 2.829 33.104 30.300 -0.042 0.000 1.207 44 R HN 0.505 nan 8.270 nan 0.000 0.463 45 P HA 0.140 nan 4.420 nan 0.000 0.277 45 P C -0.997 176.226 177.300 -0.129 0.000 1.240 45 P CA -0.343 62.699 63.100 -0.097 0.000 0.798 45 P CB 1.081 32.721 31.700 -0.100 0.000 0.979 46 Q N 0.010 119.692 119.800 -0.196 0.000 2.089 46 Q HA 0.457 4.797 4.340 -0.000 0.000 0.248 46 Q C -0.555 175.247 176.000 -0.329 0.000 0.828 46 Q CA -0.190 55.415 55.803 -0.331 0.000 1.102 46 Q CB 1.399 29.759 28.738 -0.629 0.000 1.221 46 Q HN 0.198 nan 8.270 nan 0.000 0.455 47 V N 0.030 119.836 119.914 -0.179 0.000 3.167 47 V HA 0.277 4.397 4.120 -0.000 0.000 0.293 47 V C -1.681 174.426 176.094 0.022 0.000 1.379 47 V CA -0.748 61.484 62.300 -0.113 0.000 1.019 47 V CB 2.665 34.321 31.823 -0.278 0.000 1.115 47 V HN 0.335 nan 8.190 nan 0.000 0.442 48 N N 2.014 120.816 118.700 0.169 0.000 2.509 48 N HA 0.803 5.543 4.740 -0.000 0.000 0.287 48 N C -0.053 175.588 175.510 0.219 0.000 1.121 48 N CA 0.274 53.412 53.050 0.146 0.000 0.977 48 N CB 1.743 40.292 38.487 0.103 0.000 1.167 48 N HN 1.135 nan 8.380 nan 0.000 0.476 49 G N 0.491 109.360 108.800 0.115 0.000 2.327 49 G HA2 0.170 4.130 3.960 -0.000 0.000 0.291 49 G HA3 0.170 4.130 3.960 -0.000 0.000 0.291 49 G C -1.956 172.980 174.900 0.060 0.000 1.290 49 G CA -0.714 44.453 45.100 0.111 0.000 0.857 49 G HN 0.295 nan 8.290 nan 0.000 0.520 50 I N 1.281 121.886 120.570 0.060 0.000 2.377 50 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 50 I C 0.330 176.478 176.117 0.052 0.000 0.987 50 I CA -1.092 60.233 61.300 0.041 0.000 1.185 50 I CB 1.438 39.457 38.000 0.032 0.000 1.341 50 I HN 0.297 nan 8.210 nan 0.000 0.455 51 I N 6.825 127.420 120.570 0.042 0.000 2.578 51 I HA -0.078 4.092 4.170 -0.000 0.000 0.286 51 I C 1.124 177.286 176.117 0.075 0.000 1.126 51 I CA 0.145 61.485 61.300 0.067 0.000 1.380 51 I CB 0.451 38.494 38.000 0.071 0.000 1.408 51 I HN 0.510 nan 8.210 nan 0.000 0.532 52 L N 7.722 128.996 121.223 0.085 0.000 2.084 52 L HA 0.101 4.441 4.340 -0.000 0.000 0.202 52 L C 0.797 177.703 176.870 0.061 0.000 1.074 52 L CA 1.710 56.590 54.840 0.065 0.000 0.757 52 L CB -0.049 42.048 42.059 0.064 0.000 0.918 52 L HN 0.525 nan 8.230 nan 0.000 0.444 53 K N -0.890 119.559 120.400 0.081 0.000 2.502 53 K HA 0.369 4.689 4.320 -0.000 0.000 0.257 53 K C -0.925 175.713 176.600 0.063 0.000 0.938 53 K CA -0.778 55.538 56.287 0.049 0.000 0.819 53 K CB 2.410 34.924 32.500 0.023 0.000 1.333 53 K HN -0.233 nan 8.250 nan 0.000 0.434 54 R N 4.062 124.531 120.500 -0.051 0.000 2.287 54 R HA 0.226 4.566 4.340 -0.000 0.000 0.316 54 R C -0.275 175.826 176.300 -0.332 0.000 1.050 54 R CA -0.298 55.642 56.100 -0.265 0.000 0.983 54 R CB 0.122 30.210 30.300 -0.353 0.000 1.140 54 R HN 0.666 nan 8.270 nan 0.000 0.528 55 L N 5.778 126.882 121.223 -0.198 0.000 2.801 55 L HA 0.169 4.509 4.340 -0.000 0.000 0.250 55 L C -0.206 176.657 176.870 -0.012 0.000 1.222 55 L CA 0.072 54.859 54.840 -0.088 0.000 1.054 55 L CB -1.234 40.822 42.059 -0.005 0.000 1.330 55 L HN 0.349 nan 8.230 nan 0.000 0.426 56 F N -2.073 117.775 119.950 -0.171 0.000 2.631 56 F HA 0.533 5.060 4.527 0.000 0.000 0.308 56 F C -0.581 175.158 175.800 -0.101 0.000 1.097 56 F CA -1.732 56.189 58.000 -0.131 0.000 0.952 56 F CB 1.241 40.149 39.000 -0.155 0.000 1.307 56 F HN -0.244 nan 8.300 nan 0.000 0.450 57 K N 2.542 123.024 120.400 0.136 0.000 2.276 57 K HA 0.192 4.512 4.320 -0.000 0.000 0.285 57 K C -0.431 176.287 176.600 0.197 0.000 1.062 57 K CA -0.275 56.043 56.287 0.053 0.000 0.918 57 K CB 0.636 33.163 32.500 0.045 0.000 1.055 57 K HN 0.827 nan 8.250 nan 0.000 0.477 58 E N 2.359 122.612 120.200 0.089 0.000 2.480 58 E HA -0.038 4.312 4.350 -0.000 0.000 0.258 58 E C 0.691 177.370 176.600 0.132 0.000 0.984 58 E CA 0.915 57.424 56.400 0.182 0.000 0.930 58 E CB 0.326 30.074 29.700 0.081 0.000 0.936 58 E HN 0.995 nan 8.360 nan 0.000 0.466 59 G N 2.680 111.561 108.800 0.135 0.000 2.157 59 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 59 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 59 G C 0.462 175.397 174.900 0.059 0.000 0.979 59 G CA 0.464 45.609 45.100 0.074 0.000 0.650 59 G HN 0.662 nan 8.290 nan 0.000 0.529 60 S N -0.810 114.937 115.700 0.079 0.000 2.623 60 S HA 0.666 5.136 4.470 -0.000 0.000 0.278 60 S C -0.399 174.211 174.600 0.018 0.000 1.148 60 S CA -0.329 57.901 58.200 0.051 0.000 1.028 60 S CB 1.782 65.025 63.200 0.071 0.000 1.145 60 S HN 0.122 nan 8.310 nan 0.000 0.523 61 D N 0.334 120.739 120.400 0.008 0.000 2.308 61 D HA 0.535 5.175 4.640 -0.000 0.000 0.242 61 D C -1.304 174.983 176.300 -0.022 0.000 1.059 61 D CA -0.216 53.776 54.000 -0.012 0.000 0.830 61 D CB 1.988 42.783 40.800 -0.008 0.000 1.161 61 D HN 0.328 nan 8.370 nan 0.000 0.494 62 V N 2.559 122.444 119.914 -0.048 0.000 2.864 62 V HA 0.434 4.554 4.120 -0.000 0.000 0.314 62 V C -0.883 175.182 176.094 -0.048 0.000 1.073 62 V CA -0.644 61.620 62.300 -0.059 0.000 0.956 62 V CB 2.201 33.949 31.823 -0.125 0.000 1.023 62 V HN 0.348 nan 8.190 nan 0.000 0.435 63 K N 4.049 124.426 120.400 -0.038 0.000 2.138 63 K HA 0.738 5.058 4.320 -0.000 0.000 0.263 63 K C -0.151 176.431 176.600 -0.029 0.000 0.965 63 K CA -0.277 55.993 56.287 -0.028 0.000 0.868 63 K CB 1.745 34.234 32.500 -0.020 0.000 1.083 63 K HN 0.905 nan 8.250 nan 0.000 0.443 64 A N 1.278 124.084 122.820 -0.023 0.000 2.546 64 A HA 0.366 4.686 4.320 -0.000 0.000 0.243 64 A C 1.197 178.771 177.584 -0.016 0.000 1.063 64 A CA 1.054 53.080 52.037 -0.018 0.000 0.757 64 A CB -0.749 18.245 19.000 -0.010 0.000 0.991 64 A HN 0.968 nan 8.150 nan 0.000 0.503 65 G N 0.760 109.551 108.800 -0.015 0.000 2.194 65 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 65 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 65 G C 0.356 175.247 174.900 -0.014 0.000 0.987 65 G CA 0.409 45.500 45.100 -0.015 0.000 0.635 65 G HN 1.109 nan 8.290 nan 0.000 0.520 66 Q N 0.713 120.504 119.800 -0.015 0.000 2.286 66 Q HA 0.438 4.778 4.340 -0.000 0.000 0.257 66 Q C 0.533 176.534 176.000 0.001 0.000 0.941 66 Q CA -0.341 55.456 55.803 -0.011 0.000 0.912 66 Q CB 0.478 29.204 28.738 -0.019 0.000 1.192 66 Q HN 0.497 nan 8.270 nan 0.000 0.410 67 Q N 4.042 123.850 119.800 0.015 0.000 2.271 67 Q HA 0.012 4.353 4.340 -0.000 0.000 0.273 67 Q C -0.155 175.878 176.000 0.056 0.000 1.051 67 Q CA 0.187 56.015 55.803 0.040 0.000 0.901 67 Q CB 0.540 29.301 28.738 0.037 0.000 1.174 67 Q HN 0.834 nan 8.270 nan 0.000 0.385 68 L N 3.787 125.064 121.223 0.089 0.000 2.470 68 L HA 0.217 4.557 4.340 -0.000 0.000 0.219 68 L C -0.275 176.577 176.870 -0.029 0.000 1.071 68 L CA 0.127 55.013 54.840 0.077 0.000 0.850 68 L CB 0.259 42.311 42.059 -0.012 0.000 1.040 68 L HN 0.665 nan 8.230 nan 0.000 0.475 69 Y N -1.163 119.233 120.300 0.161 0.000 2.655 69 Y HA 0.513 5.063 4.550 -0.000 0.000 0.336 69 Y C -0.559 175.385 175.900 0.073 0.000 1.154 69 Y CA -1.109 57.063 58.100 0.120 0.000 1.055 69 Y CB 1.579 40.110 38.460 0.118 0.000 1.295 69 Y HN -0.233 nan 8.280 nan 0.000 0.465 70 Q N 1.703 121.651 119.800 0.248 0.000 2.290 70 Q HA 0.548 4.888 4.340 -0.000 0.000 0.269 70 Q C -1.946 174.134 176.000 0.133 0.000 1.016 70 Q CA -0.181 55.709 55.803 0.145 0.000 0.754 70 Q CB 1.215 30.011 28.738 0.096 0.000 1.247 70 Q HN 0.647 nan 8.270 nan 0.000 0.451 71 I N 2.934 123.571 120.570 0.111 0.000 2.365 71 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 71 I C 0.122 176.313 176.117 0.123 0.000 1.004 71 I CA -0.807 60.557 61.300 0.107 0.000 1.311 71 I CB 1.110 39.168 38.000 0.097 0.000 1.401 71 I HN 0.694 nan 8.210 nan 0.000 0.491 72 D N 9.589 130.057 120.400 0.112 0.000 2.662 72 D HA -0.053 4.587 4.640 -0.000 0.000 0.233 72 D C -1.606 174.789 176.300 0.158 0.000 1.129 72 D CA -0.884 53.178 54.000 0.104 0.000 0.851 72 D CB 0.954 41.797 40.800 0.071 0.000 1.152 72 D HN 0.305 nan 8.370 nan 0.000 0.507 73 P HA 0.167 nan 4.420 nan 0.000 0.275 73 P C 0.907 178.285 177.300 0.129 0.000 1.310 73 P CA -0.018 63.202 63.100 0.200 0.000 0.904 73 P CB 0.446 32.234 31.700 0.148 0.000 1.381 74 A N 1.296 124.158 122.820 0.069 0.000 1.909 74 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 74 A C 2.162 179.758 177.584 0.019 0.000 1.223 74 A CA 3.148 55.207 52.037 0.037 0.000 0.658 74 A CB -1.897 17.111 19.000 0.014 0.000 0.831 74 A HN 0.295 nan 8.150 nan 0.000 0.462 75 T N -1.832 112.697 114.554 -0.041 0.000 2.735 75 T HA -0.075 4.275 4.350 -0.000 0.000 0.256 75 T C 1.777 176.440 174.700 -0.062 0.000 1.042 75 T CA 1.415 63.450 62.100 -0.108 0.000 1.147 75 T CB -0.631 68.084 68.868 -0.255 0.000 0.865 75 T HN 0.522 nan 8.240 nan 0.000 0.421 76 Y N 1.683 122.011 120.300 0.046 0.000 2.228 76 Y HA -0.205 4.345 4.550 0.000 0.000 0.285 76 Y C 2.779 178.733 175.900 0.090 0.000 1.178 76 Y CA 1.313 59.448 58.100 0.059 0.000 1.202 76 Y CB -0.273 38.213 38.460 0.043 0.000 0.974 76 Y HN 0.230 nan 8.280 nan 0.000 0.527 77 E N 0.471 120.805 120.200 0.224 0.000 2.107 77 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 77 E C 2.150 178.856 176.600 0.178 0.000 0.982 77 E CA 1.200 57.718 56.400 0.196 0.000 0.809 77 E CB -0.334 29.447 29.700 0.136 0.000 0.756 77 E HN 0.318 nan 8.360 nan 0.000 0.459 78 A N 0.853 123.739 122.820 0.108 0.000 1.873 78 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 78 A C 1.887 179.513 177.584 0.069 0.000 1.186 78 A CA 1.723 53.800 52.037 0.065 0.000 0.616 78 A CB -0.658 18.357 19.000 0.024 0.000 0.823 78 A HN 0.274 nan 8.150 nan 0.000 0.442 79 D N -1.457 118.995 120.400 0.086 0.000 2.117 79 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 79 D C 1.679 178.060 176.300 0.134 0.000 0.987 79 D CA 1.550 55.604 54.000 0.090 0.000 0.829 79 D CB -0.510 40.350 40.800 0.101 0.000 0.961 79 D HN 0.573 nan 8.370 nan 0.000 0.460 80 Y N 1.685 122.022 120.300 0.062 0.000 2.224 80 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 80 Y C 2.157 178.077 175.900 0.033 0.000 1.146 80 Y CA 1.623 59.754 58.100 0.052 0.000 1.182 80 Y CB -0.153 38.344 38.460 0.061 0.000 0.983 80 Y HN -0.005 nan 8.280 nan 0.000 0.524 81 Q N -1.435 118.324 119.800 -0.069 0.000 2.212 81 Q HA -0.107 4.234 4.340 -0.000 0.000 0.199 81 Q C 2.533 178.461 176.000 -0.120 0.000 0.950 81 Q CA 1.066 56.766 55.803 -0.172 0.000 0.863 81 Q CB -0.147 28.565 28.738 -0.043 0.000 0.944 81 Q HN 0.422 nan 8.270 nan 0.000 0.465 82 S N 0.828 116.497 115.700 -0.052 0.000 2.370 82 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 82 S C 1.967 176.532 174.600 -0.057 0.000 1.033 82 S CA 1.218 59.395 58.200 -0.038 0.000 1.011 82 S CB -0.138 63.056 63.200 -0.010 0.000 0.852 82 S HN 0.437 nan 8.310 nan 0.000 0.457 83 A N 1.056 123.836 122.820 -0.067 0.000 1.835 83 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 83 A C 2.113 179.627 177.584 -0.116 0.000 1.199 83 A CA 1.757 53.752 52.037 -0.071 0.000 0.615 83 A CB -1.222 17.753 19.000 -0.041 0.000 0.838 83 A HN 0.691 nan 8.150 nan 0.000 0.444 84 Q N -0.638 119.029 119.800 -0.222 0.000 2.242 84 Q HA -0.269 4.071 4.340 -0.000 0.000 0.211 84 Q C 2.327 178.255 176.000 -0.121 0.000 0.992 84 Q CA 1.569 57.242 55.803 -0.216 0.000 0.889 84 Q CB -0.508 28.012 28.738 -0.364 0.000 0.913 84 Q HN 0.717 nan 8.270 nan 0.000 0.422 85 A N 1.471 124.228 122.820 -0.105 0.000 1.858 85 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 85 A C 1.944 179.502 177.584 -0.043 0.000 1.190 85 A CA 1.632 53.632 52.037 -0.063 0.000 0.617 85 A CB -0.816 18.153 19.000 -0.052 0.000 0.827 85 A HN 0.403 nan 8.150 nan 0.000 0.443 86 N N 0.196 118.871 118.700 -0.043 0.000 2.007 86 N HA -0.197 4.543 4.740 -0.000 0.000 0.197 86 N C 1.806 177.306 175.510 -0.015 0.000 1.050 86 N CA 2.078 55.111 53.050 -0.028 0.000 0.856 86 N CB -0.517 37.953 38.487 -0.030 0.000 1.050 86 N HN 0.342 nan 8.380 nan 0.000 0.423 87 L N 1.498 122.707 121.223 -0.023 0.000 2.013 87 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 87 L C 2.389 179.287 176.870 0.047 0.000 1.073 87 L CA 2.407 57.251 54.840 0.006 0.000 0.753 87 L CB -1.348 40.697 42.059 -0.023 0.000 0.890 87 L HN 0.266 nan 8.230 nan 0.000 0.432 88 A N -1.411 121.416 122.820 0.013 0.000 1.948 88 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 88 A C 2.507 180.099 177.584 0.014 0.000 1.177 88 A CA 2.201 54.248 52.037 0.016 0.000 0.636 88 A CB -1.137 17.858 19.000 -0.009 0.000 0.815 88 A HN 0.652 nan 8.150 nan 0.000 0.449 89 S N -0.466 115.236 115.700 0.004 0.000 2.325 89 S HA -0.168 4.302 4.470 -0.000 0.000 0.213 89 S C 2.318 176.916 174.600 -0.004 0.000 1.031 89 S CA 2.579 60.775 58.200 -0.007 0.000 0.984 89 S CB -1.050 62.142 63.200 -0.014 0.000 0.939 89 S HN 0.830 nan 8.310 nan 0.000 0.438 90 T N -0.070 114.495 114.554 0.019 0.000 2.778 90 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 90 T C 1.986 176.733 174.700 0.077 0.000 1.050 90 T CA 1.832 63.955 62.100 0.038 0.000 1.137 90 T CB -0.821 68.091 68.868 0.074 0.000 0.860 90 T HN 0.600 nan 8.240 nan 0.000 0.468 91 Q N 0.526 120.415 119.800 0.148 0.000 2.084 91 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 91 Q C 2.561 178.506 176.000 -0.091 0.000 0.978 91 Q CA 1.546 57.388 55.803 0.065 0.000 0.844 91 Q CB -0.148 28.690 28.738 0.167 0.000 0.898 91 Q HN 0.603 nan 8.270 nan 0.000 0.426 92 E N 0.576 120.749 120.200 -0.045 0.000 2.031 92 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 92 E C 1.924 178.466 176.600 -0.096 0.000 0.994 92 E CA 1.794 58.157 56.400 -0.062 0.000 0.800 92 E CB -0.166 29.509 29.700 -0.042 0.000 0.752 92 E HN 0.355 nan 8.360 nan 0.000 0.447 93 Q N 0.722 120.448 119.800 -0.123 0.000 2.082 93 Q HA -0.222 4.118 4.340 -0.000 0.000 0.211 93 Q C 1.978 177.823 176.000 -0.258 0.000 1.002 93 Q CA 2.959 58.620 55.803 -0.236 0.000 0.868 93 Q CB -0.739 27.855 28.738 -0.241 0.000 0.931 93 Q HN 0.307 nan 8.270 nan 0.000 0.414 94 A N 0.098 122.823 122.820 -0.158 0.000 1.841 94 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 94 A C 2.049 179.657 177.584 0.040 0.000 1.199 94 A CA 1.913 53.909 52.037 -0.068 0.000 0.621 94 A CB -0.970 17.917 19.000 -0.188 0.000 0.835 94 A HN 0.634 nan 8.150 nan 0.000 0.445 95 Q N -1.159 118.600 119.800 -0.069 0.000 2.217 95 Q HA -0.258 4.082 4.340 -0.000 0.000 0.209 95 Q C 2.308 178.323 176.000 0.026 0.000 0.988 95 Q CA 1.900 57.687 55.803 -0.028 0.000 0.878 95 Q CB -0.207 28.486 28.738 -0.076 0.000 0.909 95 Q HN 0.661 nan 8.270 nan 0.000 0.424 96 R N -0.382 120.133 120.500 0.026 0.000 2.062 96 R HA -0.060 4.280 4.340 -0.000 0.000 0.226 96 R C 1.873 178.286 176.300 0.188 0.000 1.125 96 R CA 0.800 56.938 56.100 0.062 0.000 0.966 96 R CB -0.073 30.239 30.300 0.021 0.000 0.861 96 R HN 0.363 nan 8.270 nan 0.000 0.433 97 Y N 0.522 120.865 120.300 0.073 0.000 2.333 97 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 97 Y C 2.373 178.293 175.900 0.033 0.000 1.144 97 Y CA 0.730 58.899 58.100 0.115 0.000 1.228 97 Y CB 0.135 38.737 38.460 0.236 0.000 0.985 97 Y HN 0.139 nan 8.280 nan 0.000 0.542 98 K N 0.497 120.991 120.400 0.157 0.000 2.148 98 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 98 K C 1.813 178.285 176.600 -0.214 0.000 1.050 98 K CA 0.864 56.982 56.287 -0.282 0.000 0.942 98 K CB -0.114 32.355 32.500 -0.051 0.000 0.724 98 K HN 0.247 nan 8.250 nan 0.000 0.446 99 L N 0.957 122.140 121.223 -0.066 0.000 2.270 99 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 99 L C 1.812 178.647 176.870 -0.058 0.000 1.104 99 L CA 0.780 55.586 54.840 -0.057 0.000 0.804 99 L CB 0.053 42.102 42.059 -0.016 0.000 0.937 99 L HN 0.156 nan 8.230 nan 0.000 0.450 100 L N -1.558 119.642 121.223 -0.039 0.000 2.023 100 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 100 L C 2.483 179.294 176.870 -0.098 0.000 1.073 100 L CA 1.280 56.090 54.840 -0.050 0.000 0.745 100 L CB -0.823 41.215 42.059 -0.035 0.000 0.900 100 L HN 0.206 nan 8.230 nan 0.000 0.435 101 V N -1.900 117.923 119.914 -0.151 0.000 2.469 101 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 101 V C 2.640 178.652 176.094 -0.137 0.000 1.064 101 V CA 1.566 63.771 62.300 -0.159 0.000 1.066 101 V CB -1.583 30.096 31.823 -0.239 0.000 0.667 101 V HN 0.368 nan 8.190 nan 0.000 0.461 102 A N 0.280 123.011 122.820 -0.147 0.000 1.978 102 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 102 A C 1.782 179.323 177.584 -0.072 0.000 1.170 102 A CA 2.025 53.997 52.037 -0.108 0.000 0.636 102 A CB -0.548 18.392 19.000 -0.100 0.000 0.810 102 A HN 0.638 nan 8.150 nan 0.000 0.448 103 D N -1.182 119.180 120.400 -0.065 0.000 2.463 103 D HA 0.287 4.927 4.640 -0.000 0.000 0.224 103 D C -0.187 176.086 176.300 -0.046 0.000 1.174 103 D CA 0.046 54.018 54.000 -0.047 0.000 0.829 103 D CB 0.490 41.268 40.800 -0.037 0.000 0.993 103 D HN 0.314 nan 8.370 nan 0.000 0.497 104 Q N -0.641 119.126 119.800 -0.056 0.000 2.468 104 Q HA -0.254 4.086 4.340 -0.000 0.000 0.256 104 Q C 1.157 177.124 176.000 -0.054 0.000 0.984 104 Q CA 0.865 56.636 55.803 -0.052 0.000 1.110 104 Q CB -2.174 26.541 28.738 -0.039 0.000 1.527 104 Q HN 0.389 nan 8.270 nan 0.000 0.535 105 A N -0.947 121.837 122.820 -0.061 0.000 2.119 105 A HA 0.337 4.657 4.320 -0.000 0.000 0.217 105 A C 0.894 178.425 177.584 -0.087 0.000 1.153 105 A CA 1.134 53.136 52.037 -0.059 0.000 0.692 105 A CB 0.265 19.238 19.000 -0.046 0.000 0.799 105 A HN 0.677 nan 8.150 nan 0.000 0.458 106 V N -3.645 116.199 119.914 -0.115 0.000 3.159 106 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 106 V C -0.116 175.910 176.094 -0.112 0.000 1.190 106 V CA -0.496 61.707 62.300 -0.161 0.000 1.037 106 V CB 1.235 32.864 31.823 -0.324 0.000 1.060 106 V HN 0.467 nan 8.190 nan 0.000 0.437 107 S N 0.358 115.999 115.700 -0.099 0.000 2.617 107 S HA 0.400 4.870 4.470 -0.000 0.000 0.269 107 S C 0.696 175.289 174.600 -0.011 0.000 1.292 107 S CA -0.030 58.142 58.200 -0.047 0.000 1.010 107 S CB 1.092 64.271 63.200 -0.035 0.000 0.944 107 S HN 0.832 nan 8.310 nan 0.000 0.536 108 K N 0.346 120.757 120.400 0.018 0.000 2.097 108 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 108 K C 2.303 178.955 176.600 0.086 0.000 1.049 108 K CA 1.564 57.895 56.287 0.073 0.000 0.933 108 K CB -0.274 32.258 32.500 0.055 0.000 0.717 108 K HN 0.699 nan 8.250 nan 0.000 0.442 109 Q N 1.365 121.189 119.800 0.041 0.000 2.170 109 Q HA -0.183 4.157 4.340 -0.000 0.000 0.203 109 Q C 1.758 177.779 176.000 0.034 0.000 0.976 109 Q CA 1.657 57.480 55.803 0.032 0.000 0.858 109 Q CB 0.075 28.823 28.738 0.016 0.000 0.907 109 Q HN 0.335 nan 8.270 nan 0.000 0.433 110 Q N -1.374 118.436 119.800 0.016 0.000 1.994 110 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 110 Q C 1.814 177.871 176.000 0.095 0.000 0.976 110 Q CA 1.411 57.214 55.803 0.000 0.000 0.828 110 Q CB -0.436 28.200 28.738 -0.170 0.000 0.894 110 Q HN 0.512 nan 8.270 nan 0.000 0.432 111 Y N 1.345 121.625 120.300 -0.033 0.000 2.365 111 Y HA -0.262 4.288 4.550 -0.000 0.000 0.287 111 Y C 1.939 177.906 175.900 0.111 0.000 1.162 111 Y CA 0.961 59.114 58.100 0.089 0.000 1.260 111 Y CB -0.378 38.099 38.460 0.028 0.000 0.976 111 Y HN 0.114 nan 8.280 nan 0.000 0.548 112 A N 0.192 122.997 122.820 -0.024 0.000 1.841 112 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 112 A C 2.074 179.614 177.584 -0.074 0.000 1.195 112 A CA 1.753 53.734 52.037 -0.093 0.000 0.611 112 A CB -0.860 18.139 19.000 -0.001 0.000 0.835 112 A HN 0.503 nan 8.150 nan 0.000 0.443 113 D N 0.365 120.768 120.400 0.006 0.000 2.123 113 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 113 D C 2.217 178.535 176.300 0.030 0.000 0.992 113 D CA 1.577 55.594 54.000 0.027 0.000 0.833 113 D CB -0.462 40.376 40.800 0.062 0.000 0.954 113 D HN 0.432 nan 8.370 nan 0.000 0.455 114 A N 1.450 124.315 122.820 0.075 0.000 1.858 114 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 114 A C 2.048 179.616 177.584 -0.027 0.000 1.190 114 A CA 1.513 53.579 52.037 0.049 0.000 0.617 114 A CB -0.692 18.417 19.000 0.182 0.000 0.827 114 A HN 0.165 nan 8.150 nan 0.000 0.443 115 N N 0.239 118.841 118.700 -0.163 0.000 2.381 115 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 115 N C 1.777 177.288 175.510 0.003 0.000 1.025 115 N CA 1.187 54.152 53.050 -0.142 0.000 0.888 115 N CB -0.196 38.023 38.487 -0.446 0.000 0.965 115 N HN 0.406 nan 8.380 nan 0.000 0.438 116 A N 0.955 123.758 122.820 -0.029 0.000 1.855 116 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 116 A C 2.434 180.021 177.584 0.005 0.000 1.191 116 A CA 1.741 53.773 52.037 -0.009 0.000 0.613 116 A CB -1.048 17.945 19.000 -0.012 0.000 0.829 116 A HN 0.357 nan 8.150 nan 0.000 0.442 117 A N -1.175 121.655 122.820 0.017 0.000 1.883 117 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 117 A C 2.158 179.757 177.584 0.024 0.000 1.186 117 A CA 1.921 53.967 52.037 0.015 0.000 0.624 117 A CB -1.054 17.957 19.000 0.018 0.000 0.822 117 A HN 0.860 nan 8.150 nan 0.000 0.444 118 Y N 0.645 120.914 120.300 -0.052 0.000 2.114 118 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 118 Y C 1.910 177.791 175.900 -0.031 0.000 1.165 118 Y CA 2.043 60.117 58.100 -0.044 0.000 1.148 118 Y CB -0.461 37.969 38.460 -0.050 0.000 0.972 118 Y HN 0.224 nan 8.280 nan 0.000 0.504 119 L N -0.098 120.983 121.223 -0.237 0.000 2.093 119 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 119 L C 2.549 179.285 176.870 -0.223 0.000 1.085 119 L CA 1.590 56.245 54.840 -0.309 0.000 0.755 119 L CB -0.601 41.398 42.059 -0.099 0.000 0.904 119 L HN 0.331 nan 8.230 nan 0.000 0.435 120 Q N -0.628 119.093 119.800 -0.132 0.000 2.079 120 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 120 Q C 2.424 178.362 176.000 -0.103 0.000 0.974 120 Q CA 1.760 57.510 55.803 -0.089 0.000 0.840 120 Q CB -0.130 28.579 28.738 -0.049 0.000 0.898 120 Q HN 0.424 nan 8.270 nan 0.000 0.430 121 S N 1.275 116.901 115.700 -0.123 0.000 2.353 121 S HA -0.210 4.260 4.470 -0.000 0.000 0.222 121 S C 1.825 176.342 174.600 -0.138 0.000 1.035 121 S CA 1.423 59.559 58.200 -0.107 0.000 1.025 121 S CB -0.285 62.863 63.200 -0.086 0.000 0.902 121 S HN 0.287 nan 8.310 nan 0.000 0.440 122 K N 1.270 121.514 120.400 -0.260 0.000 2.127 122 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 122 K C 2.106 178.629 176.600 -0.128 0.000 1.047 122 K CA 1.307 57.448 56.287 -0.244 0.000 0.927 122 K CB -0.319 31.909 32.500 -0.454 0.000 0.716 122 K HN 0.339 nan 8.250 nan 0.000 0.450 123 A N 0.705 123.455 122.820 -0.117 0.000 1.872 123 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 123 A C 2.315 179.886 177.584 -0.021 0.000 1.187 123 A CA 1.542 53.544 52.037 -0.058 0.000 0.614 123 A CB -0.792 18.175 19.000 -0.055 0.000 0.826 123 A HN 0.448 nan 8.150 nan 0.000 0.442 124 A N -0.346 122.459 122.820 -0.024 0.000 1.883 124 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 124 A C 2.240 179.848 177.584 0.041 0.000 1.186 124 A CA 2.000 54.041 52.037 0.007 0.000 0.624 124 A CB -1.101 17.895 19.000 -0.006 0.000 0.822 124 A HN 0.413 nan 8.150 nan 0.000 0.444 125 V N 0.054 119.984 119.914 0.026 0.000 2.287 125 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 125 V C 2.645 178.832 176.094 0.154 0.000 1.053 125 V CA 2.501 64.849 62.300 0.080 0.000 1.027 125 V CB -0.768 31.067 31.823 0.021 0.000 0.646 125 V HN 0.710 nan 8.190 nan 0.000 0.447 126 E N 0.221 120.470 120.200 0.082 0.000 2.118 126 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 126 E C 2.129 178.772 176.600 0.073 0.000 0.992 126 E CA 1.676 58.120 56.400 0.073 0.000 0.804 126 E CB -0.331 29.388 29.700 0.032 0.000 0.741 126 E HN 0.594 nan 8.360 nan 0.000 0.458 127 Q N -0.243 119.599 119.800 0.071 0.000 2.123 127 Q HA 0.064 4.404 4.340 -0.000 0.000 0.199 127 Q C 1.914 177.973 176.000 0.099 0.000 0.966 127 Q CA 1.812 57.659 55.803 0.072 0.000 0.845 127 Q CB -0.557 28.216 28.738 0.059 0.000 0.907 127 Q HN 0.299 nan 8.270 nan 0.000 0.439 128 A N 0.679 123.588 122.820 0.150 0.000 1.858 128 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 128 A C 2.160 179.816 177.584 0.121 0.000 1.190 128 A CA 1.673 53.841 52.037 0.219 0.000 0.617 128 A CB -0.720 18.490 19.000 0.351 0.000 0.827 128 A HN 0.433 nan 8.150 nan 0.000 0.443 129 R N -0.337 120.211 120.500 0.080 0.000 2.083 129 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 129 R C 1.915 178.102 176.300 -0.189 0.000 1.137 129 R CA 1.948 57.877 56.100 -0.285 0.000 0.951 129 R CB -0.394 29.853 30.300 -0.088 0.000 0.851 129 R HN 0.442 nan 8.270 nan 0.000 0.434 130 I N 1.901 122.439 120.570 -0.054 0.000 2.127 130 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 130 I C 1.889 178.034 176.117 0.046 0.000 1.075 130 I CA 1.492 62.783 61.300 -0.014 0.000 1.334 130 I CB -1.548 36.512 38.000 0.100 0.000 1.040 130 I HN 0.314 nan 8.210 nan 0.000 0.405 131 N N 0.996 119.724 118.700 0.046 0.000 2.120 131 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 131 N C 2.091 177.462 175.510 -0.231 0.000 1.024 131 N CA 0.977 53.992 53.050 -0.058 0.000 0.852 131 N CB -0.485 37.952 38.487 -0.082 0.000 1.003 131 N HN 0.339 nan 8.380 nan 0.000 0.424 132 L N 1.263 122.383 121.223 -0.171 0.000 2.012 132 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 132 L C 2.720 179.482 176.870 -0.181 0.000 1.073 132 L CA 1.249 55.990 54.840 -0.165 0.000 0.748 132 L CB -0.164 41.766 42.059 -0.214 0.000 0.891 132 L HN 0.158 nan 8.230 nan 0.000 0.431 133 R N -1.008 119.361 120.500 -0.219 0.000 2.103 133 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 133 R C 2.089 178.239 176.300 -0.250 0.000 1.142 133 R CA 2.004 57.951 56.100 -0.255 0.000 0.960 133 R CB -0.438 29.654 30.300 -0.346 0.000 0.858 133 R HN 0.401 nan 8.270 nan 0.000 0.439 134 Y N -0.575 119.624 120.300 -0.167 0.000 2.632 134 Y HA -0.097 4.453 4.550 -0.000 0.000 0.301 134 Y C 2.263 178.073 175.900 -0.150 0.000 1.172 134 Y CA 0.906 58.917 58.100 -0.149 0.000 1.328 134 Y CB 0.089 38.446 38.460 -0.172 0.000 1.016 134 Y HN 0.079 nan 8.280 nan 0.000 0.529 135 T N 0.034 114.556 114.554 -0.054 0.000 2.977 135 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 135 T C 0.608 175.323 174.700 0.025 0.000 1.105 135 T CA 0.964 63.042 62.100 -0.037 0.000 1.116 135 T CB -0.192 68.658 68.868 -0.030 0.000 0.878 135 T HN 0.171 nan 8.240 nan 0.000 0.509 136 K N 1.911 122.317 120.400 0.010 0.000 2.419 136 K HA 0.395 4.715 4.320 -0.000 0.000 0.244 136 K C -0.821 175.813 176.600 0.056 0.000 1.045 136 K CA -0.416 55.889 56.287 0.030 0.000 1.004 136 K CB 1.655 34.148 32.500 -0.012 0.000 1.376 136 K HN 0.001 nan 8.250 nan 0.000 0.460 137 V N 4.649 124.635 119.914 0.119 0.000 2.655 137 V HA 0.093 4.213 4.120 -0.000 0.000 0.300 137 V C 0.438 176.610 176.094 0.129 0.000 1.044 137 V CA 0.092 62.484 62.300 0.153 0.000 1.095 137 V CB 0.218 32.179 31.823 0.229 0.000 0.952 137 V HN 0.571 nan 8.190 nan 0.000 0.485 138 L N 2.911 124.192 121.223 0.098 0.000 2.301 138 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 138 L C 0.127 177.024 176.870 0.045 0.000 1.016 138 L CA -0.531 54.342 54.840 0.055 0.000 0.821 138 L CB 2.152 44.221 42.059 0.017 0.000 1.346 138 L HN 0.598 nan 8.230 nan 0.000 0.429 139 S N 1.406 117.110 115.700 0.007 0.000 2.475 139 S HA 0.323 4.793 4.470 -0.000 0.000 0.281 139 S C -1.484 173.112 174.600 -0.008 0.000 1.198 139 S CA -1.465 56.724 58.200 -0.017 0.000 1.063 139 S CB 1.063 64.227 63.200 -0.060 0.000 0.972 139 S HN 0.432 nan 8.310 nan 0.000 0.486 140 P HA 0.069 nan 4.420 nan 0.000 0.217 140 P C 0.100 177.399 177.300 -0.003 0.000 1.151 140 P CA 0.606 63.708 63.100 0.003 0.000 0.828 140 P CB 0.203 31.907 31.700 0.007 0.000 0.788 141 I N -1.240 119.324 120.570 -0.010 0.000 3.067 141 I HA 0.258 4.428 4.170 -0.000 0.000 0.312 141 I C 0.043 176.151 176.117 -0.016 0.000 1.073 141 I CA -1.162 60.134 61.300 -0.006 0.000 1.016 141 I CB 1.981 39.981 38.000 0.001 0.000 1.227 141 I HN -0.313 nan 8.210 nan 0.000 0.456 142 S N 1.206 116.901 115.700 -0.008 0.000 2.442 142 S HA 0.854 5.324 4.470 -0.000 0.000 0.297 142 S C 0.063 174.653 174.600 -0.017 0.000 1.131 142 S CA -0.066 58.124 58.200 -0.017 0.000 1.092 142 S CB 0.990 64.182 63.200 -0.013 0.000 0.998 142 S HN 0.944 nan 8.310 nan 0.000 0.478 143 G N 2.303 111.084 108.800 -0.031 0.000 2.435 143 G HA2 0.386 4.346 3.960 -0.000 0.000 0.228 143 G HA3 0.386 4.346 3.960 -0.000 0.000 0.228 143 G C -1.651 173.225 174.900 -0.039 0.000 1.198 143 G CA -0.857 44.227 45.100 -0.028 0.000 0.948 143 G HN 0.578 nan 8.290 nan 0.000 0.487 144 R N 0.488 120.967 120.500 -0.036 0.000 2.288 144 R HA 0.537 4.877 4.340 -0.000 0.000 0.326 144 R C -0.533 175.735 176.300 -0.053 0.000 0.959 144 R CA -0.599 55.479 56.100 -0.036 0.000 0.834 144 R CB 0.353 30.644 30.300 -0.016 0.000 1.157 144 R HN 0.442 nan 8.270 nan 0.000 0.470 145 I N 2.603 123.116 120.570 -0.095 0.000 2.581 145 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 145 I C 1.056 177.162 176.117 -0.018 0.000 1.047 145 I CA -0.252 60.962 61.300 -0.143 0.000 1.374 145 I CB 1.143 38.878 38.000 -0.442 0.000 1.423 145 I HN 0.614 nan 8.210 nan 0.000 0.549 146 G N 4.114 112.930 108.800 0.027 0.000 3.019 146 G HA2 0.481 4.441 3.960 -0.000 0.000 0.152 146 G HA3 0.481 4.441 3.960 -0.000 0.000 0.152 146 G C -0.163 174.840 174.900 0.172 0.000 1.320 146 G CA -1.063 44.087 45.100 0.084 0.000 1.013 146 G HN 0.561 nan 8.290 nan 0.000 0.593 147 R N -0.271 120.312 120.500 0.138 0.000 2.734 147 R HA 0.357 4.697 4.340 -0.000 0.000 0.266 147 R C -0.019 176.417 176.300 0.228 0.000 1.044 147 R CA 0.137 56.329 56.100 0.153 0.000 1.128 147 R CB 0.758 31.115 30.300 0.094 0.000 1.010 147 R HN 0.325 nan 8.270 nan 0.000 0.461 148 S N 1.032 116.872 115.700 0.234 0.000 2.410 148 S HA 0.285 4.755 4.470 -0.000 0.000 0.304 148 S C 0.922 175.639 174.600 0.196 0.000 1.095 148 S CA -0.531 57.863 58.200 0.324 0.000 1.089 148 S CB 1.148 64.503 63.200 0.258 0.000 0.968 148 S HN 0.686 nan 8.310 nan 0.000 0.480 149 A N 4.668 127.592 122.820 0.173 0.000 2.216 149 A HA 0.224 4.544 4.320 -0.000 0.000 0.214 149 A C 0.613 178.245 177.584 0.081 0.000 1.160 149 A CA 0.522 52.619 52.037 0.100 0.000 0.725 149 A CB -0.065 18.980 19.000 0.075 0.000 0.784 149 A HN 0.663 nan 8.150 nan 0.000 0.472 150 V N 1.014 120.996 119.914 0.113 0.000 2.487 150 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 150 V C 0.582 176.738 176.094 0.104 0.000 1.028 150 V CA -0.189 62.154 62.300 0.072 0.000 0.860 150 V CB 1.738 33.559 31.823 -0.003 0.000 0.991 150 V HN 0.517 nan 8.190 nan 0.000 0.427 151 T N 2.253 116.843 114.554 0.060 0.000 2.788 151 T HA 0.438 4.788 4.350 -0.000 0.000 0.287 151 T C 0.048 174.784 174.700 0.059 0.000 1.007 151 T CA -0.706 61.423 62.100 0.049 0.000 1.005 151 T CB 0.807 69.691 68.868 0.026 0.000 1.012 151 T HN 0.673 nan 8.240 nan 0.000 0.530 152 E N -0.008 120.219 120.200 0.044 0.000 2.392 152 E HA 0.417 4.767 4.350 -0.000 0.000 0.259 152 E C 1.268 177.889 176.600 0.035 0.000 1.108 152 E CA -0.129 56.301 56.400 0.050 0.000 0.916 152 E CB 0.214 29.929 29.700 0.025 0.000 0.989 152 E HN 1.084 nan 8.360 nan 0.000 0.432 153 G N 0.710 109.532 108.800 0.037 0.000 2.212 153 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.266 153 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.266 153 G C 0.470 175.382 174.900 0.020 0.000 0.978 153 G CA 0.261 45.376 45.100 0.026 0.000 0.632 153 G HN 0.837 nan 8.290 nan 0.000 0.537 154 A N -0.404 122.428 122.820 0.021 0.000 2.346 154 A HA 0.701 5.021 4.320 -0.000 0.000 0.252 154 A C 0.310 177.897 177.584 0.005 0.000 1.089 154 A CA 0.302 52.345 52.037 0.010 0.000 0.797 154 A CB 0.682 19.686 19.000 0.008 0.000 1.047 154 A HN 1.454 nan 8.150 nan 0.000 0.494 155 L N 1.847 123.070 121.223 -0.000 0.000 2.276 155 L HA 0.603 4.943 4.340 -0.000 0.000 0.286 155 L C -0.405 176.458 176.870 -0.012 0.000 1.061 155 L CA 0.072 54.912 54.840 -0.001 0.000 0.807 155 L CB 1.207 43.266 42.059 -0.001 0.000 1.177 155 L HN 0.428 nan 8.230 nan 0.000 0.429 156 V N 4.742 124.648 119.914 -0.013 0.000 2.604 156 V HA 0.654 4.774 4.120 -0.000 0.000 0.305 156 V C -0.427 175.658 176.094 -0.016 0.000 1.043 156 V CA -0.194 62.088 62.300 -0.031 0.000 0.888 156 V CB 2.430 34.216 31.823 -0.063 0.000 0.995 156 V HN 0.942 nan 8.190 nan 0.000 0.429 157 T N 5.633 120.172 114.554 -0.025 0.000 2.824 157 T HA 0.322 4.672 4.350 -0.000 0.000 0.282 157 T C -0.148 174.532 174.700 -0.034 0.000 0.993 157 T CA -0.380 61.709 62.100 -0.019 0.000 0.967 157 T CB 0.867 69.726 68.868 -0.016 0.000 0.960 157 T HN 0.793 nan 8.240 nan 0.000 0.441 158 N N 1.510 120.189 118.700 -0.035 0.000 2.411 158 N HA 0.249 4.989 4.740 -0.000 0.000 0.261 158 N C 1.310 176.789 175.510 -0.052 0.000 1.248 158 N CA 0.974 53.987 53.050 -0.061 0.000 0.885 158 N CB 0.063 38.508 38.487 -0.069 0.000 1.062 158 N HN 0.987 nan 8.380 nan 0.000 0.471 159 G N 2.044 110.809 108.800 -0.059 0.000 2.176 159 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.253 159 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.253 159 G C -0.007 174.871 174.900 -0.036 0.000 0.979 159 G CA 0.428 45.501 45.100 -0.046 0.000 0.641 159 G HN 0.842 nan 8.290 nan 0.000 0.530 160 Q N 0.052 119.830 119.800 -0.037 0.000 2.349 160 Q HA 0.601 4.941 4.340 -0.000 0.000 0.287 160 Q C 1.665 177.648 176.000 -0.027 0.000 1.044 160 Q CA 0.686 56.471 55.803 -0.030 0.000 0.918 160 Q CB 0.842 29.561 28.738 -0.032 0.000 1.242 160 Q HN 1.018 nan 8.270 nan 0.000 0.405 161 A N 4.153 126.960 122.820 -0.021 0.000 1.849 161 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 161 A C 0.644 178.218 177.584 -0.016 0.000 1.202 161 A CA 1.507 53.534 52.037 -0.017 0.000 0.629 161 A CB -0.680 18.313 19.000 -0.012 0.000 0.834 161 A HN 0.910 nan 8.150 nan 0.000 0.447 162 N N 0.300 118.991 118.700 -0.014 0.000 2.508 162 N HA 0.420 5.160 4.740 -0.000 0.000 0.264 162 N C -0.193 175.308 175.510 -0.015 0.000 1.216 162 N CA 0.675 53.719 53.050 -0.010 0.000 0.943 162 N CB 0.792 39.276 38.487 -0.005 0.000 1.113 162 N HN 0.463 nan 8.380 nan 0.000 0.447 163 A N 1.731 124.547 122.820 -0.006 0.000 2.327 163 A HA 0.264 4.584 4.320 -0.000 0.000 0.283 163 A C 1.332 178.919 177.584 0.005 0.000 1.127 163 A CA -0.440 51.593 52.037 -0.006 0.000 0.810 163 A CB 0.383 19.386 19.000 0.005 0.000 1.066 163 A HN 0.767 nan 8.150 nan 0.000 0.492 164 M N 1.129 120.722 119.600 -0.013 0.000 2.132 164 M HA 0.054 4.534 4.480 -0.000 0.000 0.263 164 M C 0.882 177.276 176.300 0.156 0.000 1.065 164 M CA 2.146 57.444 55.300 -0.003 0.000 1.122 164 M CB -0.119 32.354 32.600 -0.212 0.000 1.365 164 M HN 0.865 nan 8.290 nan 0.000 0.411 165 A N -1.276 121.632 122.820 0.147 0.000 2.586 165 A HA 0.659 4.979 4.320 -0.000 0.000 0.290 165 A C -1.011 176.604 177.584 0.051 0.000 1.086 165 A CA -0.795 51.330 52.037 0.147 0.000 0.665 165 A CB 1.111 20.240 19.000 0.215 0.000 1.279 165 A HN 0.061 nan 8.150 nan 0.000 0.423 166 T N 0.967 115.533 114.554 0.019 0.000 2.840 166 T HA 0.526 4.876 4.350 -0.000 0.000 0.287 166 T C -1.024 173.653 174.700 -0.038 0.000 0.991 166 T CA -0.308 61.788 62.100 -0.006 0.000 0.964 166 T CB 1.277 70.150 68.868 0.008 0.000 0.954 166 T HN 0.687 nan 8.240 nan 0.000 0.438 167 V N 4.764 124.649 119.914 -0.048 0.000 2.288 167 V HA 0.266 4.386 4.120 -0.000 0.000 0.266 167 V C 0.207 176.284 176.094 -0.027 0.000 1.048 167 V CA -0.599 61.665 62.300 -0.060 0.000 0.842 167 V CB 0.634 32.410 31.823 -0.077 0.000 1.064 167 V HN 0.809 nan 8.190 nan 0.000 0.472 168 Q N 3.024 122.814 119.800 -0.017 0.000 2.267 168 Q HA 0.333 4.673 4.340 -0.000 0.000 0.255 168 Q C -0.058 175.947 176.000 0.008 0.000 0.923 168 Q CA -0.199 55.605 55.803 0.002 0.000 0.925 168 Q CB 1.748 30.489 28.738 0.006 0.000 1.195 168 Q HN 0.656 nan 8.270 nan 0.000 0.417 169 Q N 2.903 122.723 119.800 0.034 0.000 2.337 169 Q HA 0.101 4.441 4.340 -0.000 0.000 0.255 169 Q C -0.367 175.658 176.000 0.042 0.000 0.997 169 Q CA -0.128 55.704 55.803 0.048 0.000 0.925 169 Q CB 0.538 29.347 28.738 0.118 0.000 1.212 169 Q HN 0.559 nan 8.270 nan 0.000 0.436 170 L N 3.819 125.040 121.223 -0.003 0.000 2.693 170 L HA 0.096 4.436 4.340 -0.000 0.000 0.235 170 L C 1.082 177.912 176.870 -0.067 0.000 1.127 170 L CA 0.518 55.344 54.840 -0.023 0.000 0.914 170 L CB 0.124 42.173 42.059 -0.018 0.000 1.193 170 L HN 0.693 nan 8.230 nan 0.000 0.502 171 D N 1.031 121.371 120.400 -0.099 0.000 1.865 171 D HA -0.017 4.623 4.640 -0.000 0.000 0.279 171 D C -1.704 174.455 176.300 -0.235 0.000 1.015 171 D CA 0.266 54.186 54.000 -0.134 0.000 0.925 171 D CB -0.635 40.083 40.800 -0.136 0.000 1.252 171 D HN 0.014 nan 8.370 nan 0.000 0.480 172 P HA 0.051 nan 4.420 nan 0.000 0.260 172 P C -0.377 176.591 177.300 -0.554 0.000 1.185 172 P CA 0.548 63.286 63.100 -0.603 0.000 0.763 172 P CB 0.196 31.239 31.700 -1.096 0.000 0.776 173 I N 4.352 124.781 120.570 -0.235 0.000 2.530 173 I HA 0.342 4.512 4.170 -0.000 0.000 0.297 173 I C -0.308 175.835 176.117 0.042 0.000 1.011 173 I CA -1.539 59.704 61.300 -0.095 0.000 1.107 173 I CB 1.477 39.443 38.000 -0.056 0.000 1.285 173 I HN 0.236 nan 8.210 nan 0.000 0.436 174 Y N 5.089 125.502 120.300 0.187 0.000 2.300 174 Y HA 0.453 5.003 4.550 -0.000 0.000 0.328 174 Y C -0.095 175.850 175.900 0.075 0.000 1.270 174 Y CA -0.798 57.392 58.100 0.150 0.000 1.352 174 Y CB 1.589 40.114 38.460 0.108 0.000 1.286 174 Y HN 0.174 nan 8.280 nan 0.000 0.536 175 V N 2.495 122.581 119.914 0.287 0.000 2.445 175 V HA 0.106 4.226 4.120 -0.000 0.000 0.283 175 V C -1.305 174.827 176.094 0.063 0.000 1.014 175 V CA -0.975 61.400 62.300 0.125 0.000 0.852 175 V CB 1.137 33.046 31.823 0.143 0.000 1.021 175 V HN 0.683 nan 8.190 nan 0.000 0.435 176 D N 3.524 123.921 120.400 -0.005 0.000 2.339 176 D HA 0.366 5.006 4.640 -0.000 0.000 0.256 176 D C -0.119 176.154 176.300 -0.045 0.000 1.214 176 D CA 0.398 54.368 54.000 -0.050 0.000 0.877 176 D CB 1.577 42.331 40.800 -0.076 0.000 1.111 176 D HN 0.272 nan 8.370 nan 0.000 0.478 177 V N 2.726 122.621 119.914 -0.030 0.000 2.513 177 V HA 0.466 4.586 4.120 -0.000 0.000 0.299 177 V C 0.430 176.519 176.094 -0.008 0.000 1.035 177 V CA -0.606 61.688 62.300 -0.010 0.000 0.889 177 V CB 2.106 33.936 31.823 0.012 0.000 0.988 177 V HN 0.451 nan 8.190 nan 0.000 0.440 178 T N 4.896 119.453 114.554 0.005 0.000 2.815 178 T HA 0.498 4.848 4.350 -0.000 0.000 0.289 178 T C -0.653 174.065 174.700 0.030 0.000 1.000 178 T CA -0.510 61.596 62.100 0.010 0.000 0.958 178 T CB 1.080 69.949 68.868 0.001 0.000 0.944 178 T HN 0.565 nan 8.240 nan 0.000 0.442 179 Q N 2.610 122.432 119.800 0.036 0.000 2.377 179 Q HA 0.445 4.785 4.340 -0.000 0.000 0.271 179 Q C -2.716 173.307 176.000 0.037 0.000 1.077 179 Q CA -2.605 53.226 55.803 0.046 0.000 0.820 179 Q CB 2.063 30.840 28.738 0.066 0.000 1.347 179 Q HN 0.303 nan 8.270 nan 0.000 0.444 180 P HA 0.009 nan 4.420 nan 0.000 0.268 180 P C 0.773 178.089 177.300 0.026 0.000 1.204 180 P CA 0.356 63.471 63.100 0.026 0.000 0.768 180 P CB 0.739 32.453 31.700 0.024 0.000 0.842 181 S N 2.370 118.082 115.700 0.021 0.000 2.414 181 S HA -0.255 4.215 4.470 -0.000 0.000 0.241 181 S C 1.706 176.317 174.600 0.017 0.000 1.079 181 S CA 2.550 60.761 58.200 0.019 0.000 1.087 181 S CB -0.913 62.295 63.200 0.012 0.000 0.927 181 S HN 0.547 nan 8.310 nan 0.000 0.456 182 T N 1.917 116.480 114.554 0.014 0.000 2.622 182 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 182 T C 2.095 176.802 174.700 0.012 0.000 1.047 182 T CA 1.665 63.771 62.100 0.010 0.000 1.159 182 T CB -0.997 67.877 68.868 0.009 0.000 0.863 182 T HN 0.609 nan 8.240 nan 0.000 0.422 183 A N 1.910 124.744 122.820 0.023 0.000 1.948 183 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 183 A C 2.290 179.898 177.584 0.040 0.000 1.177 183 A CA 1.326 53.382 52.037 0.032 0.000 0.636 183 A CB -0.954 18.074 19.000 0.046 0.000 0.815 183 A HN 0.447 nan 8.150 nan 0.000 0.449 184 L N -0.529 120.724 121.223 0.050 0.000 2.042 184 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 184 L C 2.314 179.183 176.870 -0.000 0.000 1.076 184 L CA 1.954 56.837 54.840 0.072 0.000 0.749 184 L CB -0.774 41.331 42.059 0.078 0.000 0.893 184 L HN 0.481 nan 8.230 nan 0.000 0.432 185 L N -0.581 120.632 121.223 -0.017 0.000 2.044 185 L HA -0.181 4.159 4.340 -0.000 0.000 0.205 185 L C 2.871 179.696 176.870 -0.075 0.000 1.075 185 L CA 0.849 55.659 54.840 -0.051 0.000 0.747 185 L CB -0.656 41.385 42.059 -0.030 0.000 0.903 185 L HN 0.288 nan 8.230 nan 0.000 0.435 186 R N 1.083 121.556 120.500 -0.045 0.000 2.112 186 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 186 R C 2.125 178.378 176.300 -0.079 0.000 1.137 186 R CA 1.937 58.011 56.100 -0.044 0.000 0.944 186 R CB -0.806 29.485 30.300 -0.014 0.000 0.857 186 R HN 0.365 nan 8.270 nan 0.000 0.435 187 L N 0.313 121.484 121.223 -0.086 0.000 2.093 187 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 187 L C 2.868 179.480 176.870 -0.431 0.000 1.085 187 L CA 1.123 55.872 54.840 -0.152 0.000 0.755 187 L CB -0.503 41.561 42.059 0.008 0.000 0.904 187 L HN 0.151 nan 8.230 nan 0.000 0.435 188 R N 0.335 120.548 120.500 -0.479 0.000 2.105 188 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 188 R C 2.411 178.521 176.300 -0.317 0.000 1.135 188 R CA 1.301 57.073 56.100 -0.547 0.000 0.967 188 R CB -0.301 29.806 30.300 -0.321 0.000 0.861 188 R HN 0.434 nan 8.270 nan 0.000 0.442 189 R N 0.803 121.184 120.500 -0.199 0.000 2.064 189 R HA -0.105 4.235 4.340 -0.000 0.000 0.228 189 R C 2.224 178.455 176.300 -0.115 0.000 1.144 189 R CA 1.542 57.567 56.100 -0.124 0.000 0.932 189 R CB -0.327 29.923 30.300 -0.082 0.000 0.833 189 R HN 0.336 nan 8.270 nan 0.000 0.429 190 E N 1.152 121.287 120.200 -0.107 0.000 2.147 190 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 190 E C 1.980 178.536 176.600 -0.074 0.000 1.005 190 E CA 1.068 57.425 56.400 -0.071 0.000 0.810 190 E CB -0.290 29.381 29.700 -0.049 0.000 0.736 190 E HN 0.245 nan 8.360 nan 0.000 0.460 191 L N 0.902 122.040 121.223 -0.141 0.000 2.027 191 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 191 L C 2.271 179.102 176.870 -0.065 0.000 1.074 191 L CA 2.149 56.925 54.840 -0.107 0.000 0.745 191 L CB -0.848 41.062 42.059 -0.248 0.000 0.898 191 L HN 0.101 nan 8.230 nan 0.000 0.433 192 A N -0.265 122.503 122.820 -0.086 0.000 1.929 192 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 192 A C 2.102 179.665 177.584 -0.035 0.000 1.176 192 A CA 1.236 53.241 52.037 -0.052 0.000 0.628 192 A CB -0.648 18.316 19.000 -0.059 0.000 0.816 192 A HN 0.662 nan 8.150 nan 0.000 0.444 193 S N -0.883 114.794 115.700 -0.039 0.000 2.803 193 S HA 0.365 4.835 4.470 -0.000 0.000 0.228 193 S C 1.381 175.971 174.600 -0.016 0.000 0.953 193 S CA 0.866 59.051 58.200 -0.026 0.000 0.983 193 S CB -0.925 62.259 63.200 -0.028 0.000 0.784 193 S HN 1.788 nan 8.310 nan 0.000 0.498 194 G N 1.434 110.227 108.800 -0.013 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 0.697 175.598 174.900 0.002 0.000 0.981 194 G CA 0.796 45.895 45.100 -0.002 0.000 0.658 194 G HN 0.628 nan 8.290 nan 0.000 0.539 195 Q N -1.241 118.557 119.800 -0.004 0.000 2.500 195 Q HA 0.245 4.585 4.340 -0.000 0.000 0.213 195 Q C 0.265 176.273 176.000 0.013 0.000 0.974 195 Q CA 0.472 56.276 55.803 0.002 0.000 0.918 195 Q CB -0.050 28.685 28.738 -0.006 0.000 0.980 195 Q HN 0.474 nan 8.270 nan 0.000 0.505 196 L N 0.531 121.764 121.223 0.018 0.000 2.386 196 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 196 L C -0.708 176.191 176.870 0.048 0.000 0.993 196 L CA -0.422 54.444 54.840 0.043 0.000 0.819 196 L CB 2.051 44.147 42.059 0.061 0.000 1.294 196 L HN -0.045 nan 8.230 nan 0.000 0.414 197 E N 4.234 124.466 120.200 0.053 0.000 2.238 197 E HA 0.036 4.386 4.350 -0.000 0.000 0.264 197 E C -0.200 176.432 176.600 0.053 0.000 1.136 197 E CA -0.423 56.004 56.400 0.044 0.000 0.929 197 E CB 0.310 30.033 29.700 0.038 0.000 1.010 197 E HN 0.281 nan 8.360 nan 0.000 0.440 198 R N 2.138 122.665 120.500 0.045 0.000 2.758 198 R HA -0.023 4.317 4.340 -0.000 0.000 0.263 198 R C 0.203 176.525 176.300 0.036 0.000 1.010 198 R CA 0.813 56.942 56.100 0.049 0.000 1.114 198 R CB 0.889 31.210 30.300 0.035 0.000 0.985 198 R HN 0.671 nan 8.270 nan 0.000 0.439 199 A N 0.220 123.062 122.820 0.036 0.000 2.664 199 A HA 0.382 4.702 4.320 -0.000 0.000 0.222 199 A C 0.458 178.048 177.584 0.011 0.000 1.320 199 A CA 0.674 52.716 52.037 0.009 0.000 1.029 199 A CB 0.830 19.822 19.000 -0.013 0.000 1.318 199 A HN 0.836 nan 8.150 nan 0.000 0.589 200 G N -0.491 108.327 108.800 0.029 0.000 2.356 200 G HA2 0.319 4.279 3.960 -0.000 0.000 0.300 200 G HA3 0.319 4.279 3.960 -0.000 0.000 0.300 200 G C -2.187 172.742 174.900 0.049 0.000 1.331 200 G CA -0.621 44.497 45.100 0.029 0.000 0.905 200 G HN -0.012 nan 8.290 nan 0.000 0.587 201 D N 1.492 121.918 120.400 0.044 0.000 2.434 201 D HA 0.152 4.792 4.640 -0.000 0.000 0.252 201 D C 0.887 177.236 176.300 0.083 0.000 1.185 201 D CA 0.545 54.577 54.000 0.053 0.000 0.886 201 D CB 0.525 41.348 40.800 0.039 0.000 1.148 201 D HN 0.518 nan 8.370 nan 0.000 0.483 202 N N 0.132 118.904 118.700 0.120 0.000 2.800 202 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 202 N C -0.847 174.858 175.510 0.325 0.000 1.078 202 N CA 1.055 54.237 53.050 0.221 0.000 0.804 202 N CB -0.689 37.896 38.487 0.164 0.000 1.135 202 N HN 0.591 nan 8.380 nan 0.000 0.565 203 A N -0.347 122.602 122.820 0.216 0.000 2.374 203 A HA 0.837 5.157 4.320 -0.000 0.000 0.305 203 A C -0.352 177.309 177.584 0.128 0.000 1.053 203 A CA 0.153 52.246 52.037 0.094 0.000 0.726 203 A CB 1.811 20.813 19.000 0.003 0.000 1.229 203 A HN 0.371 nan 8.150 nan 0.000 0.431 204 A N 2.378 125.256 122.820 0.097 0.000 2.330 204 A HA 0.677 4.997 4.320 -0.000 0.000 0.327 204 A C -0.049 177.538 177.584 0.004 0.000 1.155 204 A CA -0.685 51.427 52.037 0.125 0.000 0.803 204 A CB 0.602 19.775 19.000 0.288 0.000 1.208 204 A HN 0.776 nan 8.150 nan 0.000 0.477 205 K N 0.704 121.109 120.400 0.009 0.000 2.436 205 K HA 0.402 4.722 4.320 -0.000 0.000 0.275 205 K C -0.681 175.911 176.600 -0.013 0.000 0.999 205 K CA 0.240 56.512 56.287 -0.026 0.000 0.980 205 K CB 0.625 33.122 32.500 -0.004 0.000 0.919 205 K HN 0.415 nan 8.250 nan 0.000 0.484 206 V N 1.087 120.973 119.914 -0.047 0.000 3.114 206 V HA 0.270 4.390 4.120 -0.000 0.000 0.308 206 V C -0.671 175.514 176.094 0.152 0.000 1.168 206 V CA -0.961 61.362 62.300 0.039 0.000 1.015 206 V CB 2.490 34.334 31.823 0.035 0.000 1.050 206 V HN 0.775 nan 8.190 nan 0.000 0.433 207 S N 1.937 117.790 115.700 0.256 0.000 2.578 207 S HA 0.814 5.284 4.470 -0.000 0.000 0.301 207 S C -1.052 173.772 174.600 0.373 0.000 1.091 207 S CA -0.462 57.943 58.200 0.341 0.000 1.032 207 S CB 1.815 65.130 63.200 0.193 0.000 1.064 207 S HN 0.538 nan 8.310 nan 0.000 0.508 208 L N 2.397 123.786 121.223 0.277 0.000 2.329 208 L HA 0.598 4.938 4.340 -0.000 0.000 0.279 208 L C -0.557 176.336 176.870 0.039 0.000 1.014 208 L CA -0.203 54.617 54.840 -0.034 0.000 0.814 208 L CB 1.281 42.941 42.059 -0.664 0.000 1.257 208 L HN 0.634 nan 8.230 nan 0.000 0.424 209 K N 5.966 126.389 120.400 0.038 0.000 2.572 209 K HA 0.454 4.774 4.320 -0.000 0.000 0.244 209 K C -1.160 175.478 176.600 0.063 0.000 0.965 209 K CA -0.566 55.768 56.287 0.078 0.000 0.943 209 K CB 0.616 33.186 32.500 0.116 0.000 1.154 209 K HN 0.674 nan 8.250 nan 0.000 0.447 210 L N 3.532 124.774 121.223 0.031 0.000 2.499 210 L HA -0.016 4.324 4.340 -0.000 0.000 0.281 210 L C 1.684 178.587 176.870 0.055 0.000 1.234 210 L CA 0.158 55.006 54.840 0.014 0.000 0.839 210 L CB 0.364 42.434 42.059 0.017 0.000 1.104 210 L HN 0.753 nan 8.230 nan 0.000 0.500 211 E N -0.342 119.886 120.200 0.047 0.000 2.510 211 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 211 E C 0.853 177.480 176.600 0.046 0.000 1.072 211 E CA 0.948 57.386 56.400 0.064 0.000 0.883 211 E CB -0.076 29.652 29.700 0.048 0.000 0.818 211 E HN 0.743 nan 8.360 nan 0.000 0.548 212 D N 0.423 120.847 120.400 0.039 0.000 2.149 212 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 212 D C 1.578 177.899 176.300 0.035 0.000 0.972 212 D CA 2.095 56.113 54.000 0.030 0.000 0.835 212 D CB 0.089 40.907 40.800 0.030 0.000 0.966 212 D HN 0.372 nan 8.370 nan 0.000 0.476 213 G N -0.606 108.223 108.800 0.048 0.000 2.391 213 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.204 213 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.204 213 G C 0.459 175.386 174.900 0.045 0.000 1.012 213 G CA 0.464 45.592 45.100 0.047 0.000 0.651 213 G HN 0.633 nan 8.290 nan 0.000 0.494 214 S N 0.953 116.679 115.700 0.043 0.000 2.580 214 S HA 0.521 4.991 4.470 -0.000 0.000 0.261 214 S C -0.029 174.606 174.600 0.058 0.000 1.366 214 S CA 0.110 58.336 58.200 0.044 0.000 0.996 214 S CB 1.171 64.396 63.200 0.042 0.000 0.902 214 S HN 0.397 nan 8.310 nan 0.000 0.566 215 Q N 1.112 120.945 119.800 0.056 0.000 2.372 215 Q HA 0.249 4.589 4.340 -0.000 0.000 0.259 215 Q C -1.215 174.840 176.000 0.090 0.000 0.993 215 Q CA -0.432 55.414 55.803 0.072 0.000 0.854 215 Q CB 1.197 29.966 28.738 0.051 0.000 1.231 215 Q HN 0.773 nan 8.270 nan 0.000 0.462 216 Y N 6.640 126.930 120.300 -0.016 0.000 2.745 216 Y HA -0.036 4.514 4.550 -0.000 0.000 0.335 216 Y C -1.158 174.753 175.900 0.018 0.000 1.212 216 Y CA -1.161 56.925 58.100 -0.024 0.000 1.535 216 Y CB 0.560 38.965 38.460 -0.092 0.000 1.220 216 Y HN 0.511 nan 8.280 nan 0.000 0.531 217 P HA -0.252 nan 4.420 nan 0.000 0.217 217 P C 0.101 177.244 177.300 -0.263 0.000 1.158 217 P CA 1.579 64.497 63.100 -0.303 0.000 0.887 217 P CB 0.296 31.803 31.700 -0.321 0.000 0.792 218 L N -0.357 120.584 121.223 -0.471 0.000 2.454 218 L HA 0.323 4.663 4.340 -0.000 0.000 0.256 218 L C 0.976 178.000 176.870 0.256 0.000 1.136 218 L CA -0.751 54.037 54.840 -0.086 0.000 0.804 218 L CB 0.394 42.434 42.059 -0.031 0.000 1.181 218 L HN 0.054 nan 8.230 nan 0.000 0.469 219 E N -0.684 119.662 120.200 0.245 0.000 2.408 219 E HA 0.779 5.129 4.350 -0.000 0.000 0.275 219 E C -0.933 175.659 176.600 -0.014 0.000 0.935 219 E CA -0.966 55.591 56.400 0.261 0.000 0.775 219 E CB 2.286 32.072 29.700 0.143 0.000 1.277 219 E HN 0.623 nan 8.360 nan 0.000 0.455 220 G N 0.576 109.107 108.800 -0.449 0.000 2.788 220 G HA2 0.440 4.400 3.960 -0.000 0.000 0.293 220 G HA3 0.440 4.400 3.960 -0.000 0.000 0.293 220 G C -0.977 173.609 174.900 -0.522 0.000 1.392 220 G CA -1.203 43.566 45.100 -0.551 0.000 0.810 220 G HN 0.393 nan 8.290 nan 0.000 0.508 221 R N -1.099 119.186 120.500 -0.357 0.000 2.738 221 R HA 0.344 4.684 4.340 -0.000 0.000 0.268 221 R C -0.885 175.249 176.300 -0.277 0.000 1.062 221 R CA -0.285 55.670 56.100 -0.241 0.000 1.158 221 R CB 0.757 30.975 30.300 -0.136 0.000 1.046 221 R HN 0.255 nan 8.270 nan 0.000 0.493 222 L N 2.461 123.532 121.223 -0.254 0.000 2.470 222 L HA 0.225 4.565 4.340 -0.000 0.000 0.253 222 L C -0.823 175.740 176.870 -0.512 0.000 1.163 222 L CA -0.304 54.332 54.840 -0.340 0.000 0.932 222 L CB 0.978 42.819 42.059 -0.363 0.000 1.213 222 L HN 0.413 nan 8.230 nan 0.000 0.485 223 E N 2.497 122.516 120.200 -0.302 0.000 2.452 223 E HA -0.021 4.329 4.350 -0.000 0.000 0.261 223 E C 0.295 176.694 176.600 -0.336 0.000 0.987 223 E CA 0.561 56.825 56.400 -0.226 0.000 0.926 223 E CB 0.469 30.121 29.700 -0.081 0.000 0.934 223 E HN 0.540 nan 8.360 nan 0.000 0.452 224 F N 0.242 120.190 119.950 -0.003 0.000 2.749 224 F HA -0.038 4.489 4.527 0.000 0.000 0.300 224 F C 1.544 177.336 175.800 -0.012 0.000 1.103 224 F CA -0.171 57.826 58.000 -0.005 0.000 1.342 224 F CB 0.381 39.380 39.000 -0.002 0.000 1.098 224 F HN 0.187 nan 8.300 nan 0.000 0.586 225 S N 1.570 117.339 115.700 0.114 0.000 2.516 225 S HA 0.083 4.553 4.470 -0.000 0.000 0.282 225 S C -0.033 174.580 174.600 0.022 0.000 1.286 225 S CA -0.927 57.310 58.200 0.062 0.000 1.066 225 S CB 0.213 63.432 63.200 0.031 0.000 0.884 225 S HN 0.364 nan 8.310 nan 0.000 0.491 226 E N 2.830 123.044 120.200 0.023 0.000 2.398 226 E HA 0.259 4.609 4.350 -0.000 0.000 0.263 226 E C 0.183 176.763 176.600 -0.032 0.000 1.046 226 E CA -0.658 55.741 56.400 -0.000 0.000 0.908 226 E CB 0.638 30.343 29.700 0.008 0.000 0.963 226 E HN 0.303 nan 8.360 nan 0.000 0.431 227 V N 1.139 121.021 119.914 -0.054 0.000 3.307 227 V HA 0.160 4.280 4.120 -0.000 0.000 0.244 227 V C 0.244 176.301 176.094 -0.062 0.000 1.196 227 V CA 0.888 63.141 62.300 -0.079 0.000 1.132 227 V CB -0.171 31.573 31.823 -0.130 0.000 0.875 227 V HN 0.862 nan 8.190 nan 0.000 0.468 228 S N -0.965 114.706 115.700 -0.048 0.000 2.578 228 S HA 0.696 5.166 4.470 -0.000 0.000 0.272 228 S C -1.442 173.143 174.600 -0.025 0.000 1.145 228 S CA -0.623 57.554 58.200 -0.037 0.000 0.835 228 S CB 2.266 65.439 63.200 -0.045 0.000 1.104 228 S HN 0.004 nan 8.310 nan 0.000 0.458 229 V N 1.615 121.518 119.914 -0.018 0.000 2.524 229 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 229 V C -1.157 174.931 176.094 -0.010 0.000 1.035 229 V CA -0.739 61.555 62.300 -0.011 0.000 0.867 229 V CB 1.803 33.622 31.823 -0.006 0.000 1.004 229 V HN 0.981 nan 8.190 nan 0.000 0.426 230 D N 4.013 124.408 120.400 -0.008 0.000 2.455 230 D HA 0.107 4.747 4.640 -0.000 0.000 0.234 230 D C 1.156 177.455 176.300 -0.003 0.000 1.224 230 D CA 0.087 54.083 54.000 -0.006 0.000 0.999 230 D CB 1.023 41.820 40.800 -0.005 0.000 1.072 230 D HN 0.640 nan 8.370 nan 0.000 0.514 231 E N 0.893 121.091 120.200 -0.004 0.000 2.273 231 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 231 E C 1.966 178.565 176.600 -0.001 0.000 1.002 231 E CA 0.653 57.051 56.400 -0.002 0.000 0.828 231 E CB 0.137 29.835 29.700 -0.003 0.000 0.747 231 E HN 0.445 nan 8.360 nan 0.000 0.491 232 G N -0.051 108.749 108.800 -0.001 0.000 2.650 232 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.214 232 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.214 232 G C 1.320 176.222 174.900 0.002 0.000 1.136 232 G CA 0.868 45.968 45.100 0.000 0.000 0.789 232 G HN 0.170 nan 8.290 nan 0.000 0.536 233 T N -1.248 113.308 114.554 0.003 0.000 2.954 233 T HA 0.363 4.713 4.350 -0.000 0.000 0.252 233 T C 1.916 176.620 174.700 0.006 0.000 0.983 233 T CA 0.849 62.952 62.100 0.005 0.000 0.941 233 T CB 0.659 69.531 68.868 0.006 0.000 1.141 233 T HN 0.804 nan 8.240 nan 0.000 0.500 234 G N 2.480 111.282 108.800 0.004 0.000 2.234 234 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 234 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 234 G C 0.493 175.397 174.900 0.007 0.000 0.987 234 G CA 0.439 45.542 45.100 0.005 0.000 0.625 234 G HN 0.983 nan 8.290 nan 0.000 0.532 235 S N -0.139 115.565 115.700 0.008 0.000 2.572 235 S HA 0.624 5.094 4.470 -0.000 0.000 0.279 235 S C 0.406 175.010 174.600 0.007 0.000 1.341 235 S CA -0.010 58.197 58.200 0.010 0.000 1.043 235 S CB 2.322 65.529 63.200 0.012 0.000 0.887 235 S HN 1.092 nan 8.310 nan 0.000 0.516 236 V N 1.937 121.858 119.914 0.012 0.000 2.966 236 V HA 0.639 4.759 4.120 -0.000 0.000 0.317 236 V C 0.331 176.426 176.094 0.003 0.000 1.070 236 V CA -0.769 61.536 62.300 0.008 0.000 1.008 236 V CB 1.962 33.797 31.823 0.020 0.000 1.070 236 V HN 1.040 nan 8.190 nan 0.000 0.457 237 T N 3.692 118.239 114.554 -0.011 0.000 2.890 237 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 237 T C -0.508 174.165 174.700 -0.044 0.000 0.993 237 T CA -0.162 61.921 62.100 -0.028 0.000 0.979 237 T CB 0.730 69.571 68.868 -0.045 0.000 0.967 237 T HN 0.615 nan 8.240 nan 0.000 0.441 238 I N 0.254 120.796 120.570 -0.045 0.000 2.910 238 I HA 0.772 4.942 4.170 -0.000 0.000 0.310 238 I C -0.455 175.598 176.117 -0.107 0.000 1.043 238 I CA -1.495 59.760 61.300 -0.074 0.000 1.053 238 I CB 1.973 39.938 38.000 -0.058 0.000 1.242 238 I HN 0.257 nan 8.210 nan 0.000 0.452 239 R N 1.949 122.362 120.500 -0.144 0.000 2.562 239 R HA 0.783 5.123 4.340 -0.000 0.000 0.298 239 R C -0.924 175.349 176.300 -0.045 0.000 0.961 239 R CA -0.810 55.212 56.100 -0.130 0.000 0.881 239 R CB 2.179 32.278 30.300 -0.335 0.000 1.159 239 R HN 0.877 nan 8.270 nan 0.000 0.450 240 A N 2.281 125.143 122.820 0.070 0.000 2.324 240 A HA 0.592 4.912 4.320 -0.000 0.000 0.330 240 A C -0.652 177.058 177.584 0.210 0.000 1.165 240 A CA -0.613 51.471 52.037 0.077 0.000 0.813 240 A CB 1.339 20.470 19.000 0.218 0.000 1.197 240 A HN 0.439 nan 8.150 nan 0.000 0.484 241 V N 2.846 122.762 119.914 0.004 0.000 2.325 241 V HA 0.385 4.505 4.120 -0.000 0.000 0.280 241 V C -1.196 174.795 176.094 -0.171 0.000 1.016 241 V CA -0.160 62.172 62.300 0.053 0.000 0.818 241 V CB 0.047 31.919 31.823 0.083 0.000 1.019 241 V HN 0.685 nan 8.190 nan 0.000 0.434 242 F N 5.216 125.144 119.950 -0.036 0.000 2.422 242 F HA 0.625 5.152 4.527 -0.000 0.000 0.333 242 F C -2.150 173.619 175.800 -0.052 0.000 1.095 242 F CA -2.829 55.155 58.000 -0.026 0.000 1.038 242 F CB 1.443 40.406 39.000 -0.063 0.000 1.156 242 F HN 0.267 nan 8.300 nan 0.000 0.483 243 P HA 0.140 nan 4.420 nan 0.000 0.275 243 P C -0.659 176.749 177.300 0.181 0.000 1.227 243 P CA -0.102 63.051 63.100 0.089 0.000 0.781 243 P CB 0.552 32.299 31.700 0.077 0.000 0.906 244 N N 2.457 121.201 118.700 0.074 0.000 2.672 244 N HA 0.227 4.967 4.740 -0.000 0.000 0.295 244 N C -2.601 172.944 175.510 0.058 0.000 1.924 244 N CA -2.118 50.995 53.050 0.104 0.000 0.851 244 N CB 0.345 38.835 38.487 0.006 0.000 1.281 244 N HN 0.169 nan 8.380 nan 0.000 0.494 245 P HA 0.255 nan 4.420 nan 0.000 0.286 245 P C -0.217 177.107 177.300 0.039 0.000 1.293 245 P CA 0.132 63.245 63.100 0.023 0.000 0.770 245 P CB 0.720 32.426 31.700 0.010 0.000 1.206 246 N N -1.608 117.105 118.700 0.021 0.000 2.932 246 N HA -0.252 4.488 4.740 -0.000 0.000 0.227 246 N C 0.450 175.978 175.510 0.031 0.000 0.854 246 N CA 1.404 54.469 53.050 0.024 0.000 1.064 246 N CB -2.140 36.365 38.487 0.029 0.000 1.029 246 N HN 0.698 nan 8.380 nan 0.000 0.619 247 N N 0.947 119.668 118.700 0.034 0.000 2.740 247 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 247 N C 0.402 175.932 175.510 0.034 0.000 1.062 247 N CA 1.414 54.478 53.050 0.024 0.000 0.704 247 N CB -0.642 37.851 38.487 0.011 0.000 0.968 247 N HN 0.650 nan 8.380 nan 0.000 0.547 248 E N -0.315 119.928 120.200 0.071 0.000 2.106 248 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 248 E C 0.584 177.202 176.600 0.031 0.000 0.984 248 E CA 0.657 57.106 56.400 0.083 0.000 0.806 248 E CB 0.175 29.985 29.700 0.182 0.000 0.750 248 E HN 0.441 nan 8.360 nan 0.000 0.458 249 L N 2.012 123.223 121.223 -0.020 0.000 2.305 249 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 249 L C -0.251 176.575 176.870 -0.072 0.000 1.085 249 L CA -0.286 54.486 54.840 -0.114 0.000 0.813 249 L CB 0.721 42.614 42.059 -0.277 0.000 1.157 249 L HN 0.012 nan 8.230 nan 0.000 0.436 250 L N 3.874 125.059 121.223 -0.064 0.000 2.354 250 L HA 0.568 4.908 4.340 -0.000 0.000 0.264 250 L C -2.384 174.459 176.870 -0.045 0.000 1.008 250 L CA -2.172 52.645 54.840 -0.038 0.000 0.819 250 L CB 2.326 44.375 42.059 -0.016 0.000 1.339 250 L HN 0.304 nan 8.230 nan 0.000 0.420 251 P HA 0.113 nan 4.420 nan 0.000 0.267 251 P C 0.627 177.900 177.300 -0.045 0.000 1.200 251 P CA 0.721 63.799 63.100 -0.036 0.000 0.772 251 P CB 0.685 32.375 31.700 -0.016 0.000 0.855 252 G N 1.056 109.803 108.800 -0.087 0.000 2.195 252 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 252 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 252 G C 0.180 175.009 174.900 -0.120 0.000 0.984 252 G CA -0.267 44.767 45.100 -0.111 0.000 0.633 252 G HN 0.445 nan 8.290 nan 0.000 0.525 253 M N 0.574 120.124 119.600 -0.083 0.000 2.228 253 M HA 0.462 4.942 4.480 -0.000 0.000 0.351 253 M C -0.289 175.959 176.300 -0.086 0.000 1.233 253 M CA 0.170 55.469 55.300 -0.002 0.000 1.129 253 M CB 0.233 32.807 32.600 -0.043 0.000 1.604 253 M HN 0.046 nan 8.290 nan 0.000 0.457 254 F N 3.428 123.318 119.950 -0.100 0.000 2.377 254 F HA 0.371 4.898 4.527 -0.000 0.000 0.360 254 F C 0.443 176.120 175.800 -0.205 0.000 1.147 254 F CA -0.758 57.158 58.000 -0.140 0.000 1.170 254 F CB -0.097 38.836 39.000 -0.112 0.000 1.339 254 F HN 0.312 nan 8.300 nan 0.000 0.552 255 V N -0.037 119.788 119.914 -0.148 0.000 3.352 255 V HA 0.644 4.764 4.120 -0.000 0.000 0.299 255 V C -0.692 175.160 176.094 -0.402 0.000 1.228 255 V CA -0.667 61.509 62.300 -0.207 0.000 1.017 255 V CB 2.091 33.801 31.823 -0.188 0.000 1.237 255 V HN 0.530 nan 8.190 nan 0.000 0.472 256 H N 0.087 119.148 119.070 -0.014 0.000 2.934 256 H HA 0.735 5.291 4.556 0.000 0.000 0.340 256 H C -0.247 175.097 175.328 0.026 0.000 1.008 256 H CA 0.233 56.290 56.048 0.016 0.000 1.317 256 H CB 1.603 31.382 29.762 0.030 0.000 1.670 256 H HN 1.149 nan 8.280 nan 0.000 0.516 257 A N 3.232 126.161 122.820 0.183 0.000 2.302 257 A HA 0.537 4.857 4.320 -0.000 0.000 0.285 257 A C -0.178 177.510 177.584 0.174 0.000 1.105 257 A CA -0.439 51.718 52.037 0.199 0.000 0.816 257 A CB 0.789 19.906 19.000 0.194 0.000 1.067 257 A HN 0.721 nan 8.150 nan 0.000 0.489 258 Q N 0.252 120.154 119.800 0.171 0.000 2.397 258 Q HA 0.742 5.082 4.340 -0.000 0.000 0.275 258 Q C -1.267 174.798 176.000 0.108 0.000 1.090 258 Q CA -0.445 55.432 55.803 0.123 0.000 0.809 258 Q CB 2.431 31.235 28.738 0.109 0.000 1.362 258 Q HN 0.689 nan 8.270 nan 0.000 0.431 259 L N 0.000 121.276 121.223 0.088 0.000 2.949 259 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 259 L CA 0.000 54.889 54.840 0.081 0.000 0.813 259 L CB 0.000 42.116 42.059 0.095 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502