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 2xl3_1_B DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.271 176.094 0.295 0.000 1.182 31 V CA 0.000 62.421 62.300 0.201 0.000 1.235 31 V CB 0.000 31.958 31.823 0.224 0.000 1.184 32 K N 1.661 122.166 120.400 0.176 0.000 2.477 32 K HA 0.750 5.069 4.320 -0.001 0.000 0.255 32 K C -2.960 173.536 176.600 -0.173 0.000 0.952 32 K CA -1.738 54.530 56.287 -0.031 0.000 0.826 32 K CB 3.107 35.566 32.500 -0.068 0.000 1.331 32 K HN 0.460 nan 8.250 nan 0.000 0.437 33 P HA 0.202 nan 4.420 nan 0.000 0.278 33 P C -0.680 176.448 177.300 -0.288 0.000 1.258 33 P CA -0.540 62.294 63.100 -0.442 0.000 0.811 33 P CB 0.510 31.788 31.700 -0.704 0.000 1.063 34 N N -0.406 118.123 118.700 -0.285 0.000 2.365 34 N HA 0.031 4.771 4.740 -0.001 0.000 0.257 34 N C -0.644 174.775 175.510 -0.152 0.000 1.287 34 N CA -0.381 52.558 53.050 -0.185 0.000 0.882 34 N CB -0.551 37.849 38.487 -0.145 0.000 1.250 34 N HN 0.237 nan 8.380 nan 0.000 0.507 35 Y N 2.070 122.299 120.300 -0.119 0.000 2.969 35 Y HA 0.092 4.641 4.550 -0.001 0.000 0.339 35 Y C 1.038 176.974 175.900 0.061 0.000 1.272 35 Y CA 0.662 58.742 58.100 -0.033 0.000 1.577 35 Y CB 0.277 38.669 38.460 -0.114 0.000 1.234 35 Y HN 0.338 nan 8.280 nan 0.000 0.590 36 A N 4.022 127.019 122.820 0.296 0.000 2.486 36 A HA 0.547 4.866 4.320 -0.001 0.000 0.300 36 A C -1.468 176.237 177.584 0.202 0.000 1.048 36 A CA -0.983 51.202 52.037 0.246 0.000 0.696 36 A CB 1.058 20.097 19.000 0.064 0.000 1.278 36 A HN 0.610 nan 8.150 nan 0.000 0.405 37 L N 1.708 122.979 121.223 0.079 0.000 2.559 37 L HA 0.210 4.549 4.340 -0.001 0.000 0.274 37 L C 0.760 177.416 176.870 -0.358 0.000 1.205 37 L CA 1.047 55.656 54.840 -0.384 0.000 0.907 37 L CB 0.074 41.825 42.059 -0.513 0.000 1.153 37 L HN 0.751 nan 8.230 nan 0.000 0.490 38 K N 4.429 124.543 120.400 -0.477 0.000 2.443 38 K HA 0.296 4.616 4.320 -0.001 0.000 0.200 38 K C -0.618 175.354 176.600 -1.046 0.000 1.278 38 K CA 0.573 56.422 56.287 -0.730 0.000 0.925 38 K CB 0.526 32.592 32.500 -0.723 0.000 1.225 38 K HN 0.418 nan 8.250 nan 0.000 0.514 39 F N 0.325 120.133 119.950 -0.236 0.000 2.608 39 F HA 0.348 4.875 4.527 0.000 0.000 0.309 39 F C -0.284 175.341 175.800 -0.293 0.000 1.103 39 F CA -0.805 57.074 58.000 -0.202 0.000 0.954 39 F CB 2.088 41.019 39.000 -0.116 0.000 1.267 39 F HN -0.384 nan 8.300 nan 0.000 0.444 40 T N 3.857 118.392 114.554 -0.032 0.000 2.829 40 T HA 0.709 5.059 4.350 -0.001 0.000 0.280 40 T C -1.172 173.465 174.700 -0.104 0.000 0.999 40 T CA -0.513 61.508 62.100 -0.132 0.000 0.983 40 T CB 1.220 69.994 68.868 -0.156 0.000 0.968 40 T HN 0.179 nan 8.240 nan 0.000 0.446 41 L N 3.016 124.111 121.223 -0.213 0.000 2.316 41 L HA 0.711 5.051 4.340 -0.001 0.000 0.280 41 L C 0.295 177.029 176.870 -0.228 0.000 1.006 41 L CA -0.777 53.860 54.840 -0.337 0.000 0.836 41 L CB 0.798 42.281 42.059 -0.961 0.000 1.221 41 L HN 0.799 nan 8.230 nan 0.000 0.418 42 A N 1.378 124.183 122.820 -0.025 0.000 2.295 42 A HA 0.916 5.235 4.320 -0.001 0.000 0.318 42 A C 0.789 178.473 177.584 0.166 0.000 1.134 42 A CA 0.529 52.592 52.037 0.044 0.000 0.827 42 A CB 1.236 20.248 19.000 0.020 0.000 1.136 42 A HN 0.883 nan 8.150 nan 0.000 0.493 43 G N -0.192 108.674 108.800 0.109 0.000 4.426 43 G HA2 0.055 4.014 3.960 -0.001 0.000 0.182 43 G HA3 0.055 4.014 3.960 -0.001 0.000 0.182 43 G C 0.001 174.866 174.900 -0.058 0.000 1.373 43 G CA -0.367 44.740 45.100 0.011 0.000 0.879 43 G HN 0.776 nan 8.290 nan 0.000 0.294 44 H N 2.006 121.157 119.070 0.136 0.000 2.972 44 H HA 0.237 4.793 4.556 -0.001 0.000 0.343 44 H C 1.483 176.828 175.328 0.029 0.000 1.054 44 H CA 1.376 57.467 56.048 0.070 0.000 1.412 44 H CB 1.334 31.141 29.762 0.075 0.000 1.385 44 H HN 0.431 nan 8.280 nan 0.000 0.600 45 T N 0.063 114.697 114.554 0.133 0.000 3.086 45 T HA 0.232 4.581 4.350 -0.001 0.000 0.250 45 T C 0.672 175.404 174.700 0.053 0.000 1.074 45 T CA -0.029 62.109 62.100 0.064 0.000 0.988 45 T CB 0.919 69.805 68.868 0.031 0.000 0.988 45 T HN 0.345 nan 8.240 nan 0.000 0.530 46 K N 0.149 120.588 120.400 0.065 0.000 2.469 46 K HA 0.727 5.047 4.320 -0.001 0.000 0.268 46 K C -0.751 175.845 176.600 -0.006 0.000 1.027 46 K CA -1.088 55.210 56.287 0.018 0.000 0.893 46 K CB 2.177 34.678 32.500 0.001 0.000 1.460 46 K HN 0.133 nan 8.250 nan 0.000 0.449 47 A N 0.981 123.778 122.820 -0.040 0.000 2.587 47 A HA 0.111 4.430 4.320 -0.001 0.000 0.233 47 A C -0.014 177.494 177.584 -0.126 0.000 1.049 47 A CA 0.071 52.064 52.037 -0.074 0.000 0.754 47 A CB -0.177 18.770 19.000 -0.088 0.000 0.977 47 A HN 0.324 nan 8.150 nan 0.000 0.509 48 V N 2.777 122.605 119.914 -0.142 0.000 2.567 48 V HA 0.353 4.473 4.120 -0.001 0.000 0.289 48 V C 1.362 177.350 176.094 -0.177 0.000 1.049 48 V CA 0.529 62.694 62.300 -0.225 0.000 0.969 48 V CB 1.377 33.094 31.823 -0.177 0.000 0.995 48 V HN 1.235 nan 8.190 nan 0.000 0.471 49 S N 1.335 116.923 115.700 -0.186 0.000 2.545 49 S HA 0.239 4.708 4.470 -0.001 0.000 0.232 49 S C 0.643 175.203 174.600 -0.066 0.000 1.070 49 S CA 0.397 58.528 58.200 -0.114 0.000 0.923 49 S CB 0.528 63.649 63.200 -0.132 0.000 0.806 49 S HN 0.800 nan 8.310 nan 0.000 0.506 50 S N 0.330 115.932 115.700 -0.164 0.000 2.548 50 S HA 0.572 5.042 4.470 -0.001 0.000 0.278 50 S C -1.288 173.141 174.600 -0.286 0.000 1.150 50 S CA -0.334 57.675 58.200 -0.319 0.000 0.907 50 S CB 1.372 64.380 63.200 -0.321 0.000 1.108 50 S HN 1.023 nan 8.310 nan 0.000 0.459 51 V N 1.787 121.491 119.914 -0.349 0.000 2.864 51 V HA 0.899 5.018 4.120 -0.001 0.000 0.314 51 V C -1.202 174.758 176.094 -0.224 0.000 1.073 51 V CA -0.817 61.346 62.300 -0.229 0.000 0.956 51 V CB 1.954 33.649 31.823 -0.214 0.000 1.023 51 V HN 0.804 nan 8.190 nan 0.000 0.435 52 K N 2.320 122.676 120.400 -0.073 0.000 2.525 52 K HA 0.516 4.836 4.320 -0.001 0.000 0.254 52 K C -1.693 175.014 176.600 0.179 0.000 0.934 52 K CA -0.279 56.065 56.287 0.095 0.000 0.802 52 K CB 2.445 35.115 32.500 0.284 0.000 1.295 52 K HN 0.660 nan 8.250 nan 0.000 0.433 53 F N 1.939 122.001 119.950 0.186 0.000 2.438 53 F HA 0.070 4.597 4.527 -0.001 0.000 0.356 53 F C 1.497 177.071 175.800 -0.377 0.000 1.099 53 F CA 0.077 58.080 58.000 0.005 0.000 1.185 53 F CB 0.769 39.735 39.000 -0.058 0.000 1.115 53 F HN 0.453 nan 8.300 nan 0.000 0.526 54 S N 3.861 119.052 115.700 -0.849 0.000 2.550 54 S HA -0.000 4.469 4.470 -0.001 0.000 0.285 54 S C -1.897 172.321 174.600 -0.636 0.000 1.326 54 S CA -0.974 56.205 58.200 -1.703 0.000 1.037 54 S CB 0.596 62.749 63.200 -1.746 0.000 0.838 54 S HN 0.424 nan 8.310 nan 0.000 0.519 55 P HA -0.082 nan 4.420 nan 0.000 0.220 55 P C 0.902 178.086 177.300 -0.193 0.000 1.148 55 P CA 1.226 64.211 63.100 -0.191 0.000 0.803 55 P CB -0.237 31.415 31.700 -0.079 0.000 0.782 56 N N -0.962 117.611 118.700 -0.212 0.000 2.467 56 N HA 0.054 4.793 4.740 -0.001 0.000 0.184 56 N C 1.124 176.534 175.510 -0.167 0.000 1.106 56 N CA 0.836 53.797 53.050 -0.148 0.000 0.892 56 N CB -1.321 37.111 38.487 -0.091 0.000 0.969 56 N HN 0.088 nan 8.380 nan 0.000 0.454 57 G N -0.150 108.487 108.800 -0.271 0.000 2.246 57 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.273 57 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.273 57 G C 0.494 175.302 174.900 -0.152 0.000 1.055 57 G CA 0.500 45.478 45.100 -0.203 0.000 0.851 57 G HN 0.438 nan 8.290 nan 0.000 0.500 58 E N -1.802 118.155 120.200 -0.405 0.000 2.290 58 E HA 0.130 4.480 4.350 -0.001 0.000 0.199 58 E C 0.744 176.768 176.600 -0.959 0.000 0.912 58 E CA 0.544 56.461 56.400 -0.806 0.000 0.924 58 E CB 0.408 29.418 29.700 -1.150 0.000 0.901 58 E HN 0.694 nan 8.360 nan 0.000 0.487 59 W N 0.758 122.005 121.300 -0.089 0.000 2.719 59 W HA 0.522 5.182 4.660 0.000 0.000 0.352 59 W C -0.532 176.052 176.519 0.109 0.000 1.085 59 W CA -0.969 56.396 57.345 0.032 0.000 1.187 59 W CB 0.877 30.408 29.460 0.117 0.000 1.417 59 W HN -0.163 nan 8.180 nan 0.000 0.557 60 L N 2.442 123.942 121.223 0.462 0.000 2.329 60 L HA 0.864 5.204 4.340 -0.001 0.000 0.279 60 L C -0.440 176.743 176.870 0.521 0.000 1.014 60 L CA -0.771 54.239 54.840 0.283 0.000 0.814 60 L CB 1.208 43.264 42.059 -0.006 0.000 1.257 60 L HN 0.530 nan 8.230 nan 0.000 0.424 61 A N 2.962 126.062 122.820 0.466 0.000 2.337 61 A HA 0.879 5.198 4.320 -0.001 0.000 0.329 61 A C -0.784 176.901 177.584 0.169 0.000 1.146 61 A CA -0.068 52.134 52.037 0.275 0.000 0.800 61 A CB 1.223 20.210 19.000 -0.022 0.000 1.220 61 A HN 0.857 nan 8.150 nan 0.000 0.472 62 S N 0.693 116.513 115.700 0.201 0.000 2.549 62 S HA 0.838 5.308 4.470 -0.001 0.000 0.280 62 S C -0.483 174.171 174.600 0.090 0.000 1.109 62 S CA -0.042 58.264 58.200 0.178 0.000 0.905 62 S CB 1.535 64.994 63.200 0.431 0.000 1.081 62 S HN 1.793 nan 8.310 nan 0.000 0.477 63 S N 0.771 116.423 115.700 -0.080 0.000 2.568 63 S HA 0.885 5.354 4.470 -0.001 0.000 0.293 63 S C -0.547 173.856 174.600 -0.328 0.000 1.089 63 S CA -0.676 57.436 58.200 -0.147 0.000 0.945 63 S CB 1.633 64.764 63.200 -0.115 0.000 1.077 63 S HN 1.245 nan 8.310 nan 0.000 0.485 64 S N 0.014 115.532 115.700 -0.304 0.000 2.588 64 S HA 0.670 5.139 4.470 -0.001 0.000 0.275 64 S C 0.861 175.364 174.600 -0.162 0.000 1.130 64 S CA -0.210 57.787 58.200 -0.339 0.000 0.855 64 S CB 1.192 64.079 63.200 -0.523 0.000 1.116 64 S HN 1.511 nan 8.310 nan 0.000 0.472 65 A N 1.556 124.296 122.820 -0.135 0.000 2.186 65 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 65 A C 1.132 178.687 177.584 -0.048 0.000 1.159 65 A CA 1.881 53.864 52.037 -0.090 0.000 0.680 65 A CB -0.843 18.110 19.000 -0.078 0.000 0.787 65 A HN 0.879 nan 8.150 nan 0.000 0.467 66 D N -1.317 119.069 120.400 -0.023 0.000 2.352 66 D HA 0.095 4.734 4.640 -0.001 0.000 0.236 66 D C 0.468 176.788 176.300 0.033 0.000 1.148 66 D CA 0.094 54.109 54.000 0.024 0.000 0.844 66 D CB -0.533 40.313 40.800 0.077 0.000 0.933 66 D HN 0.445 nan 8.370 nan 0.000 0.507 67 K N -1.393 119.017 120.400 0.016 0.000 3.472 67 K HA -0.179 4.141 4.320 -0.001 0.000 0.315 67 K C -0.231 176.407 176.600 0.063 0.000 1.320 67 K CA 0.804 57.121 56.287 0.049 0.000 0.962 67 K CB -1.629 30.912 32.500 0.068 0.000 1.251 67 K HN 0.350 nan 8.250 nan 0.000 0.443 68 L N 0.831 122.086 121.223 0.054 0.000 2.330 68 L HA 0.619 4.959 4.340 -0.001 0.000 0.271 68 L C 0.184 177.092 176.870 0.063 0.000 1.013 68 L CA -1.221 53.654 54.840 0.057 0.000 0.816 68 L CB 1.492 43.616 42.059 0.109 0.000 1.287 68 L HN -0.013 nan 8.230 nan 0.000 0.435 69 I N 1.612 122.152 120.570 -0.051 0.000 2.474 69 I HA 0.407 4.576 4.170 -0.001 0.000 0.294 69 I C -0.546 175.524 176.117 -0.079 0.000 1.005 69 I CA -0.633 60.625 61.300 -0.071 0.000 1.113 69 I CB 2.077 39.889 38.000 -0.314 0.000 1.289 69 I HN 0.481 nan 8.210 nan 0.000 0.436 70 K N 5.856 126.269 120.400 0.021 0.000 2.371 70 K HA 0.629 4.949 4.320 -0.001 0.000 0.251 70 K C -1.274 175.138 176.600 -0.313 0.000 0.934 70 K CA -0.772 55.396 56.287 -0.198 0.000 0.798 70 K CB 2.570 34.926 32.500 -0.239 0.000 1.204 70 K HN 0.327 nan 8.250 nan 0.000 0.427 71 I N 1.802 122.001 120.570 -0.618 0.000 2.437 71 I HA 0.434 4.604 4.170 -0.001 0.000 0.298 71 I C -0.860 174.905 176.117 -0.587 0.000 0.984 71 I CA -0.757 60.300 61.300 -0.405 0.000 1.214 71 I CB 0.743 38.498 38.000 -0.409 0.000 1.365 71 I HN 0.586 nan 8.210 nan 0.000 0.469 72 W N 2.291 123.640 121.300 0.082 0.000 3.032 72 W HA 0.623 5.284 4.660 0.001 0.000 0.335 72 W C 0.362 177.031 176.519 0.250 0.000 1.154 72 W CA -1.036 56.373 57.345 0.107 0.000 1.204 72 W CB 1.073 30.579 29.460 0.076 0.000 1.416 72 W HN 0.669 nan 8.180 nan 0.000 0.521 73 G N 0.752 109.793 108.800 0.402 0.000 2.313 73 G HA2 0.372 4.332 3.960 -0.001 0.000 0.250 73 G HA3 0.372 4.332 3.960 -0.001 0.000 0.250 73 G C 0.779 175.715 174.900 0.058 0.000 1.281 73 G CA 0.180 45.390 45.100 0.184 0.000 0.917 73 G HN 0.841 nan 8.290 nan 0.000 0.501 74 A N 2.561 125.310 122.820 -0.119 0.000 2.067 74 A HA 0.060 4.379 4.320 -0.001 0.000 0.219 74 A C 1.627 179.084 177.584 -0.212 0.000 1.158 74 A CA 1.096 53.061 52.037 -0.119 0.000 0.661 74 A CB -0.164 18.693 19.000 -0.239 0.000 0.801 74 A HN 0.740 nan 8.150 nan 0.000 0.452 75 Y N -0.231 120.082 120.300 0.021 0.000 2.522 75 Y HA 0.081 4.631 4.550 -0.001 0.000 0.277 75 Y C 1.634 177.549 175.900 0.026 0.000 1.104 75 Y CA 0.490 58.604 58.100 0.024 0.000 1.260 75 Y CB 0.139 38.578 38.460 -0.034 0.000 1.151 75 Y HN 0.502 nan 8.280 nan 0.000 0.539 76 D N -2.343 118.017 120.400 -0.067 0.000 2.417 76 D HA 0.201 4.840 4.640 -0.001 0.000 0.207 76 D C 1.884 177.520 176.300 -1.107 0.000 1.075 76 D CA 0.720 54.395 54.000 -0.543 0.000 0.851 76 D CB -0.107 40.571 40.800 -0.203 0.000 0.976 76 D HN 0.221 nan 8.370 nan 0.000 0.505 77 G N 1.098 109.594 108.800 -0.505 0.000 2.168 77 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.263 77 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.263 77 G C 0.257 175.160 174.900 0.005 0.000 0.977 77 G CA 0.401 45.335 45.100 -0.276 0.000 0.659 77 G HN 0.623 nan 8.290 nan 0.000 0.533 78 K N 0.330 120.717 120.400 -0.021 0.000 2.430 78 K HA 0.300 4.619 4.320 -0.001 0.000 0.280 78 K C 0.584 177.340 176.600 0.259 0.000 1.063 78 K CA -0.749 55.606 56.287 0.114 0.000 1.071 78 K CB -0.135 32.396 32.500 0.052 0.000 0.899 78 K HN 0.232 nan 8.250 nan 0.000 0.473 79 F N 3.902 123.946 119.950 0.158 0.000 2.602 79 F HA -0.038 4.488 4.527 -0.001 0.000 0.367 79 F C 0.976 176.684 175.800 -0.153 0.000 1.126 79 F CA 0.415 58.353 58.000 -0.103 0.000 1.321 79 F CB 0.998 39.837 39.000 -0.270 0.000 1.094 79 F HN 0.772 nan 8.300 nan 0.000 0.594 80 E N 3.710 123.107 120.200 -1.340 0.000 2.357 80 E HA 0.235 4.585 4.350 -0.001 0.000 0.190 80 E C -0.738 175.088 176.600 -1.290 0.000 1.022 80 E CA 0.758 56.599 56.400 -0.932 0.000 1.068 80 E CB 0.202 29.558 29.700 -0.573 0.000 1.465 80 E HN 0.655 nan 8.360 nan 0.000 0.503 81 K N -1.791 117.783 120.400 -1.377 0.000 2.466 81 K HA 0.661 4.981 4.320 -0.001 0.000 0.277 81 K C -1.161 175.099 176.600 -0.567 0.000 1.039 81 K CA -0.935 54.852 56.287 -0.834 0.000 0.904 81 K CB 1.626 33.840 32.500 -0.478 0.000 1.506 81 K HN -0.058 nan 8.250 nan 0.000 0.441 82 T N 0.893 115.331 114.554 -0.193 0.000 2.887 82 T HA 0.543 4.893 4.350 -0.001 0.000 0.288 82 T C -0.697 173.871 174.700 -0.220 0.000 1.021 82 T CA -0.758 61.256 62.100 -0.143 0.000 1.000 82 T CB 0.670 69.522 68.868 -0.027 0.000 1.034 82 T HN 0.424 nan 8.240 nan 0.000 0.467 83 I N 2.574 122.972 120.570 -0.287 0.000 2.439 83 I HA 0.350 4.520 4.170 -0.001 0.000 0.283 83 I C -0.057 175.810 176.117 -0.416 0.000 1.023 83 I CA -0.588 60.459 61.300 -0.421 0.000 1.100 83 I CB 1.681 39.272 38.000 -0.683 0.000 1.238 83 I HN 0.531 nan 8.210 nan 0.000 0.445 84 S N 3.356 118.903 115.700 -0.255 0.000 2.681 84 S HA 0.874 5.344 4.470 -0.001 0.000 0.299 84 S C 0.722 175.336 174.600 0.023 0.000 1.113 84 S CA 0.005 58.140 58.200 -0.108 0.000 1.013 84 S CB 2.122 65.298 63.200 -0.040 0.000 1.076 84 S HN 0.996 nan 8.310 nan 0.000 0.534 85 G N 0.177 109.044 108.800 0.112 0.000 3.967 85 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.210 85 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.210 85 G C -0.332 174.632 174.900 0.107 0.000 1.127 85 G CA -0.597 44.621 45.100 0.197 0.000 0.887 85 G HN 0.650 nan 8.290 nan 0.000 0.367 86 H N 1.701 120.903 119.070 0.220 0.000 2.897 86 H HA 0.251 4.807 4.556 0.000 0.000 0.347 86 H C 0.978 176.352 175.328 0.077 0.000 1.068 86 H CA 0.767 56.897 56.048 0.137 0.000 1.426 86 H CB 1.292 31.133 29.762 0.131 0.000 1.410 86 H HN 0.302 nan 8.280 nan 0.000 0.597 87 K N 2.088 122.609 120.400 0.200 0.000 2.314 87 K HA 0.182 4.502 4.320 -0.001 0.000 0.198 87 K C 0.479 177.137 176.600 0.096 0.000 1.045 87 K CA 0.543 56.900 56.287 0.116 0.000 0.988 87 K CB 0.707 33.261 32.500 0.091 0.000 0.783 87 K HN 0.345 nan 8.250 nan 0.000 0.484 88 L N -1.018 120.268 121.223 0.105 0.000 2.250 88 L HA 0.389 4.728 4.340 -0.001 0.000 0.252 88 L C 0.510 177.384 176.870 0.007 0.000 1.054 88 L CA -1.242 53.624 54.840 0.044 0.000 0.856 88 L CB 1.267 43.346 42.059 0.033 0.000 1.443 88 L HN -0.007 nan 8.230 nan 0.000 0.427 89 G N 0.263 109.034 108.800 -0.048 0.000 2.690 89 G HA2 0.355 4.315 3.960 -0.001 0.000 0.239 89 G HA3 0.355 4.315 3.960 -0.001 0.000 0.239 89 G C -0.576 174.238 174.900 -0.143 0.000 1.233 89 G CA -0.225 44.823 45.100 -0.086 0.000 0.847 89 G HN 0.356 nan 8.290 nan 0.000 0.588 90 I N -0.242 120.236 120.570 -0.153 0.000 2.474 90 I HA 0.226 4.395 4.170 -0.001 0.000 0.294 90 I C 0.689 176.696 176.117 -0.183 0.000 1.005 90 I CA -0.543 60.639 61.300 -0.196 0.000 1.113 90 I CB 2.329 40.232 38.000 -0.162 0.000 1.289 90 I HN 0.456 nan 8.210 nan 0.000 0.436 91 S N 1.739 117.316 115.700 -0.204 0.000 2.506 91 S HA 0.141 4.611 4.470 -0.001 0.000 0.219 91 S C -0.118 174.375 174.600 -0.178 0.000 1.031 91 S CA 0.144 58.178 58.200 -0.277 0.000 0.911 91 S CB 0.113 62.999 63.200 -0.522 0.000 0.812 91 S HN 0.741 nan 8.310 nan 0.000 0.497 92 D N -0.539 119.807 120.400 -0.090 0.000 2.623 92 D HA 0.561 5.200 4.640 -0.001 0.000 0.241 92 D C -1.655 174.655 176.300 0.016 0.000 1.241 92 D CA -0.321 53.696 54.000 0.029 0.000 0.788 92 D CB 2.190 43.069 40.800 0.132 0.000 1.413 92 D HN -0.044 nan 8.370 nan 0.000 0.429 93 V N 0.207 120.137 119.914 0.026 0.000 3.147 93 V HA 0.978 5.098 4.120 -0.001 0.000 0.306 93 V C -1.790 174.341 176.094 0.061 0.000 1.209 93 V CA -0.005 62.307 62.300 0.019 0.000 1.023 93 V CB 1.791 33.575 31.823 -0.066 0.000 1.059 93 V HN 0.956 nan 8.190 nan 0.000 0.435 94 A N 3.625 126.497 122.820 0.086 0.000 2.566 94 A HA 0.752 5.071 4.320 -0.001 0.000 0.297 94 A C -1.886 175.861 177.584 0.272 0.000 1.059 94 A CA -0.556 51.618 52.037 0.228 0.000 0.691 94 A CB 1.032 20.235 19.000 0.339 0.000 1.282 94 A HN 0.915 nan 8.150 nan 0.000 0.401 95 W N 1.781 123.256 121.300 0.292 0.000 2.313 95 W HA 0.512 5.171 4.660 -0.001 0.000 0.328 95 W C 1.116 177.659 176.519 0.040 0.000 1.197 95 W CA 0.556 58.011 57.345 0.183 0.000 1.235 95 W CB 1.522 31.059 29.460 0.130 0.000 1.158 95 W HN 0.870 nan 8.180 nan 0.000 0.578 96 S N 0.129 115.764 115.700 -0.109 0.000 2.634 96 S HA 0.143 4.613 4.470 -0.001 0.000 0.261 96 S C 0.906 175.422 174.600 -0.140 0.000 1.271 96 S CA -0.487 57.298 58.200 -0.691 0.000 0.985 96 S CB 1.077 63.740 63.200 -0.895 0.000 0.968 96 S HN 0.441 nan 8.310 nan 0.000 0.568 97 S N 1.091 116.697 115.700 -0.156 0.000 2.423 97 S HA -0.074 4.396 4.470 -0.001 0.000 0.231 97 S C 1.188 175.777 174.600 -0.019 0.000 1.014 97 S CA 1.168 59.349 58.200 -0.032 0.000 0.965 97 S CB -0.536 62.648 63.200 -0.026 0.000 0.785 97 S HN 0.924 nan 8.310 nan 0.000 0.495 98 D N 0.064 120.446 120.400 -0.029 0.000 2.340 98 D HA 0.195 4.834 4.640 -0.001 0.000 0.217 98 D C 0.375 176.707 176.300 0.053 0.000 1.081 98 D CA 0.242 54.245 54.000 0.005 0.000 0.842 98 D CB -0.332 40.468 40.800 0.000 0.000 0.934 98 D HN 0.065 nan 8.370 nan 0.000 0.511 99 S N -0.767 114.994 115.700 0.101 0.000 3.127 99 S HA -0.218 4.252 4.470 -0.001 0.000 0.281 99 S C 1.003 175.830 174.600 0.380 0.000 1.293 99 S CA 0.927 59.259 58.200 0.219 0.000 1.156 99 S CB -1.619 61.587 63.200 0.010 0.000 1.389 99 S HN 0.441 nan 8.310 nan 0.000 0.672 100 N N 0.209 119.038 118.700 0.216 0.000 2.402 100 N HA 0.297 5.036 4.740 -0.001 0.000 0.174 100 N C 0.503 176.086 175.510 0.122 0.000 1.027 100 N CA 0.692 53.834 53.050 0.153 0.000 0.891 100 N CB 0.115 38.648 38.487 0.076 0.000 1.016 100 N HN 0.494 nan 8.380 nan 0.000 0.439 101 L N 0.438 121.712 121.223 0.085 0.000 2.313 101 L HA 0.567 4.906 4.340 -0.001 0.000 0.268 101 L C -0.480 176.433 176.870 0.072 0.000 1.010 101 L CA -0.684 54.200 54.840 0.073 0.000 0.814 101 L CB 2.091 44.185 42.059 0.060 0.000 1.304 101 L HN -0.208 nan 8.230 nan 0.000 0.441 102 L N 1.120 122.439 121.223 0.159 0.000 2.409 102 L HA 0.668 5.007 4.340 -0.001 0.000 0.262 102 L C -1.185 175.922 176.870 0.394 0.000 0.992 102 L CA -0.776 54.155 54.840 0.152 0.000 0.817 102 L CB 2.741 44.702 42.059 -0.163 0.000 1.350 102 L HN 0.274 nan 8.230 nan 0.000 0.411 103 V N 1.692 121.813 119.914 0.344 0.000 2.680 103 V HA 0.820 4.940 4.120 -0.001 0.000 0.309 103 V C -0.560 175.658 176.094 0.207 0.000 1.052 103 V CA -0.089 62.337 62.300 0.209 0.000 0.908 103 V CB 2.288 34.089 31.823 -0.037 0.000 1.001 103 V HN 0.896 nan 8.190 nan 0.000 0.431 104 S N 4.798 120.648 115.700 0.250 0.000 2.569 104 S HA 0.940 5.409 4.470 -0.001 0.000 0.280 104 S C -0.683 173.985 174.600 0.114 0.000 1.111 104 S CA -0.278 58.059 58.200 0.228 0.000 0.887 104 S CB 1.962 65.401 63.200 0.398 0.000 1.095 104 S HN 1.811 nan 8.310 nan 0.000 0.476 105 A N 1.234 124.047 122.820 -0.011 0.000 2.319 105 A HA 0.828 5.147 4.320 -0.001 0.000 0.310 105 A C -0.149 177.328 177.584 -0.179 0.000 1.152 105 A CA -0.597 51.409 52.037 -0.052 0.000 0.783 105 A CB 1.172 20.184 19.000 0.022 0.000 1.184 105 A HN 1.297 nan 8.150 nan 0.000 0.474 106 S N 1.187 116.746 115.700 -0.234 0.000 2.566 106 S HA 0.451 4.921 4.470 -0.001 0.000 0.298 106 S C -0.000 174.569 174.600 -0.052 0.000 1.083 106 S CA -0.450 57.577 58.200 -0.287 0.000 0.978 106 S CB 1.345 64.143 63.200 -0.670 0.000 1.073 106 S HN 0.520 nan 8.310 nan 0.000 0.491 107 D N 1.451 121.822 120.400 -0.050 0.000 2.354 107 D HA -0.054 4.585 4.640 -0.001 0.000 0.216 107 D C 0.911 177.340 176.300 0.215 0.000 0.970 107 D CA 1.104 55.153 54.000 0.082 0.000 0.905 107 D CB -0.162 40.538 40.800 -0.165 0.000 0.903 107 D HN 0.761 nan 8.370 nan 0.000 0.508 108 D N 0.219 120.692 120.400 0.121 0.000 2.332 108 D HA -0.081 4.558 4.640 -0.001 0.000 0.244 108 D C 0.211 176.595 176.300 0.141 0.000 1.136 108 D CA -0.025 54.060 54.000 0.142 0.000 0.884 108 D CB -0.395 40.505 40.800 0.167 0.000 0.906 108 D HN 0.043 nan 8.370 nan 0.000 0.520 109 K N -1.490 119.004 120.400 0.156 0.000 3.274 109 K HA -0.200 4.120 4.320 -0.001 0.000 0.300 109 K C 0.217 176.916 176.600 0.166 0.000 1.230 109 K CA 1.352 57.729 56.287 0.150 0.000 0.884 109 K CB -2.431 30.134 32.500 0.108 0.000 1.242 109 K HN 0.622 nan 8.250 nan 0.000 0.467 110 T N -2.182 112.459 114.554 0.145 0.000 2.864 110 T HA 0.765 5.115 4.350 -0.001 0.000 0.289 110 T C -0.710 174.044 174.700 0.090 0.000 1.082 110 T CA -1.166 60.996 62.100 0.105 0.000 1.009 110 T CB 1.931 70.846 68.868 0.079 0.000 1.234 110 T HN 0.035 nan 8.240 nan 0.000 0.526 111 L N 0.502 121.692 121.223 -0.056 0.000 2.354 111 L HA 0.701 5.041 4.340 -0.001 0.000 0.269 111 L C -0.213 176.561 176.870 -0.160 0.000 1.005 111 L CA -0.716 54.078 54.840 -0.077 0.000 0.819 111 L CB 2.224 44.102 42.059 -0.303 0.000 1.311 111 L HN 0.704 nan 8.230 nan 0.000 0.423 112 K N 2.616 122.943 120.400 -0.121 0.000 2.371 112 K HA 0.698 5.018 4.320 -0.001 0.000 0.251 112 K C -1.304 174.893 176.600 -0.673 0.000 0.934 112 K CA -0.538 55.412 56.287 -0.561 0.000 0.798 112 K CB 2.494 34.382 32.500 -1.020 0.000 1.204 112 K HN 0.391 nan 8.250 nan 0.000 0.427 113 I N 1.793 121.939 120.570 -0.707 0.000 2.392 113 I HA 0.408 4.577 4.170 -0.001 0.000 0.295 113 I C -1.085 174.724 176.117 -0.512 0.000 0.985 113 I CA -0.723 60.326 61.300 -0.418 0.000 1.221 113 I CB 0.885 38.777 38.000 -0.181 0.000 1.366 113 I HN 0.443 nan 8.210 nan 0.000 0.467 114 W N 3.746 125.037 121.300 -0.015 0.000 2.839 114 W HA 0.328 4.987 4.660 -0.002 0.000 0.334 114 W C -0.597 175.894 176.519 -0.048 0.000 1.064 114 W CA -0.647 56.666 57.345 -0.053 0.000 1.236 114 W CB 1.036 30.441 29.460 -0.092 0.000 1.405 114 W HN 0.352 nan 8.180 nan 0.000 0.478 115 D N 1.612 122.116 120.400 0.173 0.000 2.339 115 D HA 0.167 4.807 4.640 -0.001 0.000 0.256 115 D C 0.752 177.084 176.300 0.054 0.000 1.214 115 D CA 0.111 54.164 54.000 0.089 0.000 0.877 115 D CB 1.570 42.401 40.800 0.052 0.000 1.111 115 D HN 0.192 nan 8.370 nan 0.000 0.478 116 V N 3.224 123.145 119.914 0.010 0.000 2.307 116 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 116 V C 2.310 178.324 176.094 -0.134 0.000 1.045 116 V CA 2.121 64.369 62.300 -0.087 0.000 1.024 116 V CB -0.631 31.141 31.823 -0.086 0.000 0.651 116 V HN 0.762 nan 8.190 nan 0.000 0.449 117 S N 0.390 116.032 115.700 -0.096 0.000 2.436 117 S HA -0.127 4.343 4.470 -0.001 0.000 0.228 117 S C 2.021 176.570 174.600 -0.085 0.000 1.014 117 S CA 1.223 59.353 58.200 -0.116 0.000 0.950 117 S CB -0.336 62.823 63.200 -0.069 0.000 0.784 117 S HN 0.686 nan 8.310 nan 0.000 0.504 118 S N 0.876 116.548 115.700 -0.047 0.000 2.458 118 S HA 0.389 4.858 4.470 -0.001 0.000 0.223 118 S C 1.780 176.362 174.600 -0.031 0.000 1.019 118 S CA 0.757 58.939 58.200 -0.030 0.000 0.937 118 S CB -0.771 62.426 63.200 -0.005 0.000 0.788 118 S HN 1.477 nan 8.310 nan 0.000 0.511 119 G N 1.185 109.968 108.800 -0.029 0.000 2.148 119 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.254 119 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.254 119 G C -0.070 174.883 174.900 0.090 0.000 0.981 119 G CA 0.397 45.486 45.100 -0.018 0.000 0.670 119 G HN 0.630 nan 8.290 nan 0.000 0.528 120 K N -0.239 120.219 120.400 0.096 0.000 2.326 120 K HA 0.403 4.723 4.320 -0.001 0.000 0.275 120 K C 0.750 177.452 176.600 0.171 0.000 1.018 120 K CA -0.114 56.236 56.287 0.105 0.000 0.962 120 K CB 1.037 33.561 32.500 0.041 0.000 0.953 120 K HN 0.289 nan 8.250 nan 0.000 0.475 121 C N 6.431 125.780 119.300 0.081 0.000 2.289 121 C HA 0.205 4.665 4.460 -0.001 0.000 0.340 121 C C 1.627 176.485 174.990 -0.220 0.000 1.152 121 C CA -0.610 58.269 59.018 -0.231 0.000 1.650 121 C CB -1.815 25.687 27.740 -0.397 0.000 2.203 121 C HN 0.863 nan 8.230 nan 0.000 0.511 122 L N 3.720 124.822 121.223 -0.202 0.000 2.056 122 L HA 0.086 4.426 4.340 -0.001 0.000 0.207 122 L C 1.159 177.930 176.870 -0.164 0.000 1.078 122 L CA 1.301 56.062 54.840 -0.132 0.000 0.749 122 L CB -0.430 41.587 42.059 -0.070 0.000 0.901 122 L HN 0.585 nan 8.230 nan 0.000 0.433 123 K N -0.510 119.739 120.400 -0.251 0.000 2.512 123 K HA 0.461 4.780 4.320 -0.001 0.000 0.263 123 K C -1.020 175.380 176.600 -0.334 0.000 0.966 123 K CA -0.396 55.752 56.287 -0.231 0.000 0.851 123 K CB 2.188 34.587 32.500 -0.168 0.000 1.395 123 K HN -0.304 nan 8.250 nan 0.000 0.440 124 T N 1.951 116.344 114.554 -0.268 0.000 2.847 124 T HA 0.425 4.775 4.350 -0.001 0.000 0.291 124 T C -0.058 174.490 174.700 -0.253 0.000 0.998 124 T CA -0.670 61.258 62.100 -0.287 0.000 0.967 124 T CB 0.426 69.157 68.868 -0.228 0.000 0.954 124 T HN 0.249 nan 8.240 nan 0.000 0.441 125 L N 3.843 124.833 121.223 -0.388 0.000 2.295 125 L HA 0.463 4.803 4.340 -0.001 0.000 0.288 125 L C 0.350 176.991 176.870 -0.381 0.000 1.079 125 L CA -0.645 53.842 54.840 -0.588 0.000 0.830 125 L CB 0.005 41.191 42.059 -1.455 0.000 1.200 125 L HN 0.353 nan 8.230 nan 0.000 0.438 126 K N 1.710 122.081 120.400 -0.048 0.000 2.110 126 K HA 0.766 5.085 4.320 -0.001 0.000 0.263 126 K C 0.663 177.450 176.600 0.311 0.000 0.975 126 K CA 0.059 56.405 56.287 0.098 0.000 0.895 126 K CB 2.043 34.580 32.500 0.061 0.000 1.060 126 K HN 0.665 nan 8.250 nan 0.000 0.448 127 G N 0.597 109.545 108.800 0.247 0.000 4.444 127 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.158 127 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.158 127 G C -0.621 174.325 174.900 0.077 0.000 1.789 127 G CA -0.598 44.605 45.100 0.171 0.000 0.886 127 G HN 0.684 nan 8.290 nan 0.000 0.284 128 H N 1.395 120.605 119.070 0.233 0.000 2.998 128 H HA 0.337 4.893 4.556 -0.001 0.000 0.353 128 H C 1.573 176.952 175.328 0.086 0.000 1.099 128 H CA 1.183 57.319 56.048 0.146 0.000 1.393 128 H CB 1.096 30.964 29.762 0.177 0.000 1.343 128 H HN 0.418 nan 8.280 nan 0.000 0.609 129 S N 0.635 116.453 115.700 0.197 0.000 2.578 129 S HA 0.155 4.625 4.470 -0.001 0.000 0.231 129 S C 0.484 175.097 174.600 0.022 0.000 0.994 129 S CA -0.376 57.874 58.200 0.084 0.000 0.956 129 S CB 0.273 63.505 63.200 0.053 0.000 0.870 129 S HN 0.619 nan 8.310 nan 0.000 0.494 130 N N -0.218 118.499 118.700 0.029 0.000 3.364 130 N HA 0.309 5.048 4.740 -0.001 0.000 0.294 130 N C -1.890 173.579 175.510 -0.069 0.000 1.562 130 N CA -0.759 52.202 53.050 -0.148 0.000 0.862 130 N CB 0.289 38.665 38.487 -0.186 0.000 1.691 130 N HN 0.056 nan 8.380 nan 0.000 0.572 131 Y N 0.309 120.625 120.300 0.027 0.000 2.810 131 Y HA 0.061 4.610 4.550 -0.001 0.000 0.332 131 Y C 0.741 176.668 175.900 0.045 0.000 1.243 131 Y CA -0.210 57.881 58.100 -0.015 0.000 1.537 131 Y CB -0.212 38.140 38.460 -0.179 0.000 1.265 131 Y HN -0.007 nan 8.280 nan 0.000 0.572 132 V N 5.180 125.205 119.914 0.186 0.000 2.461 132 V HA 0.031 4.150 4.120 -0.001 0.000 0.275 132 V C 0.347 176.558 176.094 0.195 0.000 1.047 132 V CA -0.213 62.152 62.300 0.109 0.000 0.955 132 V CB 0.622 32.505 31.823 0.100 0.000 0.988 132 V HN 0.886 nan 8.190 nan 0.000 0.471 133 F N 3.705 123.698 119.950 0.071 0.000 2.680 133 F HA 0.323 4.850 4.527 -0.000 0.000 0.290 133 F C 0.890 176.761 175.800 0.119 0.000 1.114 133 F CA -0.038 58.032 58.000 0.118 0.000 1.333 133 F CB 0.771 39.907 39.000 0.226 0.000 1.091 133 F HN 0.627 nan 8.300 nan 0.000 0.606 134 C N -0.451 118.995 119.300 0.243 0.000 3.173 134 C HA 0.822 5.281 4.460 -0.001 0.000 0.310 134 C C -0.560 174.545 174.990 0.191 0.000 1.306 134 C CA -1.249 57.894 59.018 0.208 0.000 1.426 134 C CB 0.929 28.830 27.740 0.270 0.000 1.800 134 C HN 0.577 nan 8.230 nan 0.000 0.470 135 C N 0.925 120.350 119.300 0.208 0.000 3.292 135 C HA 0.922 5.382 4.460 -0.001 0.000 0.338 135 C C -1.666 173.466 174.990 0.236 0.000 1.323 135 C CA -0.266 58.864 59.018 0.187 0.000 1.232 135 C CB 1.165 28.976 27.740 0.118 0.000 1.517 135 C HN 1.235 nan 8.230 nan 0.000 0.470 136 N N -0.424 118.412 118.700 0.226 0.000 3.171 136 N HA 0.512 5.251 4.740 -0.001 0.000 0.239 136 N C -1.990 173.712 175.510 0.319 0.000 1.275 136 N CA -0.338 52.922 53.050 0.351 0.000 0.920 136 N CB 1.355 40.122 38.487 0.468 0.000 1.554 136 N HN 0.753 nan 8.380 nan 0.000 0.504 137 F N 1.359 121.517 119.950 0.348 0.000 2.377 137 F HA 0.349 4.875 4.527 -0.001 0.000 0.328 137 F C 1.300 177.146 175.800 0.077 0.000 1.094 137 F CA -0.556 57.573 58.000 0.216 0.000 1.093 137 F CB 0.832 39.922 39.000 0.151 0.000 1.214 137 F HN 0.389 nan 8.300 nan 0.000 0.518 138 N N 2.662 121.208 118.700 -0.257 0.000 2.467 138 N HA 0.174 4.914 4.740 -0.001 0.000 0.262 138 N C -2.448 172.963 175.510 -0.166 0.000 1.234 138 N CA -1.813 50.777 53.050 -0.767 0.000 0.952 138 N CB 0.261 37.945 38.487 -1.339 0.000 1.158 138 N HN 0.165 nan 8.380 nan 0.000 0.463 139 P HA -0.116 nan 4.420 nan 0.000 0.218 139 P C 0.977 178.256 177.300 -0.035 0.000 1.148 139 P CA 1.696 64.779 63.100 -0.029 0.000 0.822 139 P CB 0.228 31.910 31.700 -0.030 0.000 0.784 140 Q N -1.094 118.667 119.800 -0.066 0.000 2.119 140 Q HA -0.038 4.302 4.340 -0.001 0.000 0.201 140 Q C 1.138 177.135 176.000 -0.005 0.000 0.972 140 Q CA 1.364 57.146 55.803 -0.036 0.000 0.847 140 Q CB -0.805 27.907 28.738 -0.043 0.000 0.903 140 Q HN 0.022 nan 8.270 nan 0.000 0.433 141 S N 0.052 115.770 115.700 0.030 0.000 3.482 141 S HA -0.152 4.318 4.470 -0.001 0.000 0.294 141 S C 0.715 175.450 174.600 0.226 0.000 1.244 141 S CA 0.724 59.038 58.200 0.190 0.000 0.911 141 S CB -1.921 61.251 63.200 -0.047 0.000 1.070 141 S HN 0.740 nan 8.310 nan 0.000 0.614 142 N N 0.948 119.715 118.700 0.112 0.000 2.463 142 N HA 0.116 4.855 4.740 -0.001 0.000 0.181 142 N C 0.339 175.916 175.510 0.112 0.000 1.078 142 N CA 0.322 53.435 53.050 0.105 0.000 0.902 142 N CB 0.068 38.586 38.487 0.051 0.000 0.970 142 N HN 0.575 nan 8.380 nan 0.000 0.451 143 L N 0.381 121.654 121.223 0.082 0.000 2.323 143 L HA 0.580 4.920 4.340 -0.001 0.000 0.265 143 L C -0.603 176.298 176.870 0.051 0.000 1.012 143 L CA -0.936 53.944 54.840 0.068 0.000 0.820 143 L CB 2.330 44.394 42.059 0.009 0.000 1.334 143 L HN -0.121 nan 8.230 nan 0.000 0.427 144 I N 1.357 122.007 120.570 0.134 0.000 2.582 144 I HA 0.409 4.579 4.170 -0.001 0.000 0.292 144 I C -0.897 175.461 176.117 0.401 0.000 1.066 144 I CA -0.660 60.706 61.300 0.111 0.000 1.053 144 I CB 2.673 40.565 38.000 -0.180 0.000 1.241 144 I HN 0.174 nan 8.210 nan 0.000 0.421 145 V N 5.738 125.905 119.914 0.421 0.000 2.667 145 V HA 0.789 4.908 4.120 -0.001 0.000 0.308 145 V C -0.280 175.970 176.094 0.260 0.000 1.048 145 V CA 0.033 62.493 62.300 0.266 0.000 0.928 145 V CB 2.095 33.867 31.823 -0.084 0.000 1.004 145 V HN 0.881 nan 8.190 nan 0.000 0.444 146 S N 3.982 119.866 115.700 0.307 0.000 2.627 146 S HA 0.959 5.429 4.470 -0.001 0.000 0.283 146 S C -0.493 174.262 174.600 0.259 0.000 1.127 146 S CA -0.173 58.230 58.200 0.337 0.000 0.863 146 S CB 1.933 65.474 63.200 0.567 0.000 1.121 146 S HN 1.552 nan 8.310 nan 0.000 0.479 147 G N -0.070 108.832 108.800 0.169 0.000 2.719 147 G HA2 0.649 4.609 3.960 -0.001 0.000 0.298 147 G HA3 0.649 4.609 3.960 -0.001 0.000 0.298 147 G C -1.036 173.853 174.900 -0.017 0.000 1.411 147 G CA -0.272 44.873 45.100 0.075 0.000 0.991 147 G HN 1.274 nan 8.290 nan 0.000 0.509 148 S N 0.676 116.308 115.700 -0.113 0.000 2.627 148 S HA 0.606 5.076 4.470 -0.001 0.000 0.283 148 S C 0.233 174.896 174.600 0.106 0.000 1.127 148 S CA -0.578 57.568 58.200 -0.090 0.000 0.863 148 S CB 1.216 64.084 63.200 -0.553 0.000 1.121 148 S HN 0.340 nan 8.310 nan 0.000 0.479 149 F N 2.057 121.987 119.950 -0.034 0.000 2.269 149 F HA 0.002 4.529 4.527 -0.001 0.000 0.301 149 F C 1.954 177.720 175.800 -0.057 0.000 1.082 149 F CA 1.784 59.757 58.000 -0.047 0.000 1.360 149 F CB -0.411 38.590 39.000 0.002 0.000 1.041 149 F HN 0.817 nan 8.300 nan 0.000 0.512 150 D N -0.305 120.160 120.400 0.107 0.000 2.392 150 D HA -0.176 4.464 4.640 -0.001 0.000 0.228 150 D C 0.355 176.681 176.300 0.044 0.000 1.003 150 D CA 0.802 54.842 54.000 0.067 0.000 0.917 150 D CB -0.830 40.031 40.800 0.102 0.000 0.890 150 D HN 0.524 nan 8.370 nan 0.000 0.532 151 E N -1.737 118.473 120.200 0.017 0.000 3.547 151 E HA -0.179 4.170 4.350 -0.001 0.000 0.309 151 E C -0.393 176.251 176.600 0.072 0.000 0.855 151 E CA 0.736 57.150 56.400 0.023 0.000 1.122 151 E CB -2.273 27.437 29.700 0.016 0.000 1.569 151 E HN 0.533 nan 8.360 nan 0.000 0.429 152 S N -0.883 114.866 115.700 0.081 0.000 2.677 152 S HA 0.785 5.255 4.470 -0.001 0.000 0.304 152 S C -0.306 174.346 174.600 0.088 0.000 1.108 152 S CA -0.658 57.585 58.200 0.072 0.000 0.944 152 S CB 2.937 66.188 63.200 0.084 0.000 1.127 152 S HN 0.111 nan 8.310 nan 0.000 0.511 153 V N 1.551 121.445 119.914 -0.032 0.000 2.483 153 V HA 0.583 4.703 4.120 -0.001 0.000 0.297 153 V C -0.385 175.634 176.094 -0.125 0.000 1.027 153 V CA -0.637 61.623 62.300 -0.066 0.000 0.855 153 V CB 1.476 33.114 31.823 -0.309 0.000 0.995 153 V HN 0.907 nan 8.190 nan 0.000 0.424 154 R N 4.066 124.550 120.500 -0.027 0.000 2.711 154 R HA 0.750 5.090 4.340 -0.001 0.000 0.284 154 R C -1.139 174.975 176.300 -0.310 0.000 0.968 154 R CA -0.638 55.265 56.100 -0.328 0.000 0.924 154 R CB 2.455 32.337 30.300 -0.696 0.000 1.162 154 R HN 0.603 nan 8.270 nan 0.000 0.465 155 I N 2.050 122.369 120.570 -0.418 0.000 2.362 155 I HA 0.360 4.529 4.170 -0.001 0.000 0.289 155 I C -0.923 175.041 176.117 -0.256 0.000 0.994 155 I CA -0.496 60.706 61.300 -0.163 0.000 1.158 155 I CB 1.056 39.028 38.000 -0.048 0.000 1.315 155 I HN 0.376 nan 8.210 nan 0.000 0.451 156 W N 3.937 125.247 121.300 0.016 0.000 2.647 156 W HA 0.403 5.063 4.660 -0.000 0.000 0.353 156 W C -0.309 176.210 176.519 -0.000 0.000 1.080 156 W CA -0.564 56.775 57.345 -0.011 0.000 1.208 156 W CB 0.751 30.190 29.460 -0.035 0.000 1.396 156 W HN 0.302 nan 8.180 nan 0.000 0.573 157 D N 0.479 121.027 120.400 0.247 0.000 2.280 157 D HA 0.236 4.875 4.640 -0.001 0.000 0.243 157 D C 0.745 177.126 176.300 0.135 0.000 1.129 157 D CA -0.144 53.946 54.000 0.149 0.000 0.848 157 D CB 1.672 42.534 40.800 0.102 0.000 1.107 157 D HN 0.143 nan 8.370 nan 0.000 0.471 158 V N 4.313 124.300 119.914 0.122 0.000 2.233 158 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 158 V C 2.787 178.932 176.094 0.085 0.000 1.050 158 V CA 2.652 65.025 62.300 0.120 0.000 1.010 158 V CB -1.168 30.786 31.823 0.218 0.000 0.637 158 V HN 0.762 nan 8.190 nan 0.000 0.444 159 K N 0.258 120.705 120.400 0.079 0.000 2.160 159 K HA -0.264 4.056 4.320 -0.001 0.000 0.206 159 K C 1.997 178.620 176.600 0.038 0.000 1.047 159 K CA 2.436 58.754 56.287 0.053 0.000 0.930 159 K CB -1.272 31.256 32.500 0.046 0.000 0.720 159 K HN 0.798 nan 8.250 nan 0.000 0.450 160 T N -5.912 108.671 114.554 0.048 0.000 2.975 160 T HA 0.396 4.745 4.350 -0.001 0.000 0.257 160 T C 1.701 176.429 174.700 0.047 0.000 1.003 160 T CA 1.103 63.227 62.100 0.040 0.000 0.932 160 T CB 0.462 69.355 68.868 0.042 0.000 1.087 160 T HN 1.416 nan 8.240 nan 0.000 0.512 161 G N 2.054 110.892 108.800 0.064 0.000 2.153 161 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.252 161 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.252 161 G C -0.059 174.969 174.900 0.213 0.000 0.994 161 G CA 0.105 45.248 45.100 0.072 0.000 0.698 161 G HN 0.586 nan 8.290 nan 0.000 0.521 162 K N -0.188 120.336 120.400 0.206 0.000 2.172 162 K HA 0.433 4.753 4.320 -0.001 0.000 0.276 162 K C 0.373 177.084 176.600 0.185 0.000 1.013 162 K CA -0.662 55.736 56.287 0.185 0.000 0.913 162 K CB 1.625 34.171 32.500 0.076 0.000 1.055 162 K HN 0.235 nan 8.250 nan 0.000 0.461 163 C N 5.836 125.125 119.300 -0.019 0.000 2.520 163 C HA 0.164 4.623 4.460 -0.001 0.000 0.369 163 C C 2.047 176.841 174.990 -0.326 0.000 1.244 163 C CA -0.489 58.204 59.018 -0.542 0.000 1.677 163 C CB -1.906 25.288 27.740 -0.910 0.000 2.324 163 C HN 0.788 nan 8.230 nan 0.000 0.557 164 L N 3.913 124.980 121.223 -0.260 0.000 2.023 164 L HA 0.068 4.408 4.340 -0.001 0.000 0.205 164 L C 1.322 178.085 176.870 -0.179 0.000 1.073 164 L CA 1.344 56.093 54.840 -0.151 0.000 0.745 164 L CB -0.341 41.676 42.059 -0.070 0.000 0.900 164 L HN 0.613 nan 8.230 nan 0.000 0.435 165 K N -0.979 119.279 120.400 -0.237 0.000 2.400 165 K HA 0.455 4.774 4.320 -0.001 0.000 0.246 165 K C -0.986 175.433 176.600 -0.302 0.000 0.995 165 K CA -0.511 55.647 56.287 -0.214 0.000 0.840 165 K CB 2.255 34.670 32.500 -0.143 0.000 1.293 165 K HN -0.258 nan 8.250 nan 0.000 0.445 166 T N 2.129 116.535 114.554 -0.246 0.000 3.077 166 T HA 0.287 4.636 4.350 -0.001 0.000 0.359 166 T C -0.362 174.208 174.700 -0.216 0.000 1.108 166 T CA -0.663 61.283 62.100 -0.256 0.000 1.170 166 T CB 0.014 68.747 68.868 -0.225 0.000 1.045 166 T HN 0.268 nan 8.240 nan 0.000 0.505 167 L N 4.444 125.488 121.223 -0.298 0.000 2.410 167 L HA 0.308 4.648 4.340 -0.001 0.000 0.273 167 L C -1.609 175.090 176.870 -0.284 0.000 1.144 167 L CA -1.866 52.741 54.840 -0.387 0.000 0.863 167 L CB 0.178 41.709 42.059 -0.880 0.000 1.140 167 L HN 0.271 nan 8.230 nan 0.000 0.463 168 P HA 0.097 nan 4.420 nan 0.000 0.230 168 P C 0.482 177.776 177.300 -0.009 0.000 1.791 168 P CA -0.112 62.959 63.100 -0.048 0.000 1.020 168 P CB 0.750 32.452 31.700 0.003 0.000 1.977 169 A N 1.515 124.276 122.820 -0.099 0.000 1.929 169 A HA -0.042 4.278 4.320 -0.001 0.000 0.216 169 A C 0.954 178.377 177.584 -0.269 0.000 1.176 169 A CA 1.138 53.125 52.037 -0.084 0.000 0.628 169 A CB -0.450 18.434 19.000 -0.195 0.000 0.816 169 A HN 0.460 nan 8.150 nan 0.000 0.444 170 H N -2.757 116.365 119.070 0.086 0.000 2.966 170 H HA 0.336 4.892 4.556 -0.001 0.000 0.330 170 H C -0.256 175.079 175.328 0.012 0.000 1.292 170 H CA 0.138 56.216 56.048 0.051 0.000 1.127 170 H CB 1.145 30.919 29.762 0.020 0.000 1.863 170 H HN 0.236 nan 8.280 nan 0.000 0.543 171 S N -0.225 115.556 115.700 0.135 0.000 2.663 171 S HA 0.268 4.737 4.470 -0.001 0.000 0.243 171 S C -0.177 174.431 174.600 0.013 0.000 1.009 171 S CA -0.350 57.881 58.200 0.051 0.000 0.988 171 S CB 0.385 63.604 63.200 0.032 0.000 0.896 171 S HN 0.440 nan 8.310 nan 0.000 0.502 172 D N 0.832 121.236 120.400 0.008 0.000 2.643 172 D HA 0.439 5.079 4.640 -0.001 0.000 0.283 172 D C -3.229 172.976 176.300 -0.158 0.000 1.242 172 D CA -1.523 52.424 54.000 -0.089 0.000 0.863 172 D CB 1.393 42.153 40.800 -0.067 0.000 1.382 172 D HN -0.109 nan 8.370 nan 0.000 0.444 173 P HA 0.039 nan 4.420 nan 0.000 0.267 173 P C -0.440 176.681 177.300 -0.298 0.000 1.201 173 P CA -0.151 62.653 63.100 -0.494 0.000 0.775 173 P CB 0.529 31.445 31.700 -1.306 0.000 0.854 174 V N 1.959 121.735 119.914 -0.231 0.000 2.370 174 V HA 0.142 4.262 4.120 -0.001 0.000 0.279 174 V C 1.299 177.306 176.094 -0.144 0.000 1.029 174 V CA 0.289 62.467 62.300 -0.204 0.000 0.870 174 V CB 0.788 32.566 31.823 -0.074 0.000 0.984 174 V HN 0.679 nan 8.190 nan 0.000 0.451 175 S N 2.734 118.327 115.700 -0.179 0.000 2.503 175 S HA 0.591 5.060 4.470 -0.001 0.000 0.215 175 S C 0.568 175.259 174.600 0.152 0.000 1.003 175 S CA 0.362 58.532 58.200 -0.050 0.000 0.910 175 S CB 0.479 63.550 63.200 -0.215 0.000 0.790 175 S HN 1.247 nan 8.310 nan 0.000 0.514 176 A N 0.643 123.473 122.820 0.016 0.000 2.608 176 A HA 0.708 5.028 4.320 -0.001 0.000 0.292 176 A C -1.252 176.327 177.584 -0.008 0.000 1.066 176 A CA -0.432 51.611 52.037 0.010 0.000 0.676 176 A CB 1.328 20.218 19.000 -0.183 0.000 1.277 176 A HN 1.151 nan 8.150 nan 0.000 0.413 177 V N -0.852 119.089 119.914 0.046 0.000 2.891 177 V HA 0.835 4.955 4.120 -0.001 0.000 0.304 177 V C -0.912 175.274 176.094 0.153 0.000 1.171 177 V CA -0.395 61.933 62.300 0.047 0.000 0.943 177 V CB 1.480 33.323 31.823 0.033 0.000 1.037 177 V HN 1.363 nan 8.190 nan 0.000 0.427 178 H N 3.130 122.188 119.070 -0.020 0.000 3.026 178 H HA 0.592 5.147 4.556 -0.001 0.000 0.352 178 H C -1.863 173.574 175.328 0.182 0.000 1.090 178 H CA -0.494 55.633 56.048 0.131 0.000 1.268 178 H CB 1.999 31.857 29.762 0.159 0.000 1.816 178 H HN 0.654 nan 8.280 nan 0.000 0.518 179 F N 2.585 122.490 119.950 -0.074 0.000 2.375 179 F HA 0.104 4.631 4.527 -0.001 0.000 0.313 179 F C 1.204 176.805 175.800 -0.333 0.000 1.176 179 F CA -0.175 57.775 58.000 -0.083 0.000 1.142 179 F CB 0.674 39.649 39.000 -0.042 0.000 1.275 179 F HN 0.615 nan 8.300 nan 0.000 0.544 180 N N 0.527 119.096 118.700 -0.218 0.000 2.530 180 N HA 0.228 4.968 4.740 -0.001 0.000 0.283 180 N C 0.842 176.188 175.510 -0.273 0.000 1.238 180 N CA -0.725 51.934 53.050 -0.652 0.000 0.971 180 N CB 0.297 37.981 38.487 -1.339 0.000 1.195 180 N HN 0.610 nan 8.380 nan 0.000 0.583 181 R N -0.799 119.553 120.500 -0.248 0.000 2.198 181 R HA -0.232 4.107 4.340 -0.001 0.000 0.258 181 R C -0.395 175.858 176.300 -0.077 0.000 1.173 181 R CA 2.528 58.564 56.100 -0.107 0.000 0.991 181 R CB -0.363 29.883 30.300 -0.091 0.000 0.879 181 R HN 0.854 nan 8.270 nan 0.000 0.460 182 D N -3.129 117.214 120.400 -0.096 0.000 2.563 182 D HA 0.144 4.784 4.640 -0.001 0.000 0.237 182 D C 0.739 177.009 176.300 -0.049 0.000 1.282 182 D CA 0.413 54.377 54.000 -0.060 0.000 0.816 182 D CB 0.462 41.233 40.800 -0.048 0.000 1.066 182 D HN 0.261 nan 8.370 nan 0.000 0.501 183 G N 0.707 109.484 108.800 -0.038 0.000 2.175 183 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.265 183 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.265 183 G C 1.228 176.204 174.900 0.125 0.000 0.979 183 G CA 1.000 46.105 45.100 0.008 0.000 0.663 183 G HN 0.769 nan 8.290 nan 0.000 0.533 184 S N -1.203 114.531 115.700 0.057 0.000 2.470 184 S HA 0.501 4.970 4.470 -0.001 0.000 0.225 184 S C 0.890 175.545 174.600 0.092 0.000 1.006 184 S CA 0.681 58.919 58.200 0.063 0.000 0.934 184 S CB 0.334 63.541 63.200 0.012 0.000 0.778 184 S HN 0.593 nan 8.310 nan 0.000 0.517 185 L N 0.886 122.151 121.223 0.070 0.000 2.388 185 L HA 0.644 4.983 4.340 -0.001 0.000 0.264 185 L C -1.021 175.933 176.870 0.141 0.000 0.998 185 L CA -0.925 53.959 54.840 0.073 0.000 0.817 185 L CB 2.194 44.210 42.059 -0.071 0.000 1.338 185 L HN 0.138 nan 8.230 nan 0.000 0.414 186 I N 2.079 122.738 120.570 0.149 0.000 2.474 186 I HA 0.460 4.629 4.170 -0.001 0.000 0.294 186 I C -0.629 175.619 176.117 0.219 0.000 1.005 186 I CA -0.863 60.464 61.300 0.045 0.000 1.113 186 I CB 2.461 40.348 38.000 -0.188 0.000 1.289 186 I HN 0.204 nan 8.210 nan 0.000 0.436 187 V N 5.623 125.607 119.914 0.117 0.000 2.547 187 V HA 0.754 4.873 4.120 -0.001 0.000 0.299 187 V C -0.212 175.891 176.094 0.014 0.000 1.040 187 V CA 0.026 62.291 62.300 -0.059 0.000 0.913 187 V CB 1.972 33.449 31.823 -0.576 0.000 0.992 187 V HN 0.894 nan 8.190 nan 0.000 0.449 188 S N 4.333 120.102 115.700 0.115 0.000 2.599 188 S HA 0.910 5.379 4.470 -0.001 0.000 0.287 188 S C -0.634 173.993 174.600 0.045 0.000 1.105 188 S CA -0.079 58.201 58.200 0.134 0.000 0.899 188 S CB 2.058 65.469 63.200 0.352 0.000 1.100 188 S HN 1.592 nan 8.310 nan 0.000 0.482 189 S N 0.520 116.134 115.700 -0.142 0.000 2.627 189 S HA 0.895 5.365 4.470 -0.001 0.000 0.283 189 S C -0.684 173.596 174.600 -0.533 0.000 1.127 189 S CA -0.657 57.370 58.200 -0.289 0.000 0.863 189 S CB 1.431 64.472 63.200 -0.264 0.000 1.121 189 S HN 1.570 nan 8.310 nan 0.000 0.479 190 S N -0.627 114.765 115.700 -0.514 0.000 2.547 190 S HA 0.481 4.951 4.470 -0.001 0.000 0.270 190 S C -0.629 173.777 174.600 -0.324 0.000 1.150 190 S CA -0.653 57.251 58.200 -0.494 0.000 0.850 190 S CB 0.527 63.322 63.200 -0.675 0.000 1.118 190 S HN 0.668 nan 8.310 nan 0.000 0.461 191 Y N 1.614 121.740 120.300 -0.291 0.000 2.556 191 Y HA -0.094 4.456 4.550 -0.001 0.000 0.290 191 Y C 1.988 177.797 175.900 -0.153 0.000 1.149 191 Y CA 1.675 59.643 58.100 -0.220 0.000 1.329 191 Y CB -0.128 38.170 38.460 -0.270 0.000 0.975 191 Y HN 0.784 nan 8.280 nan 0.000 0.561 192 D N -1.374 119.015 120.400 -0.018 0.000 2.352 192 D HA 0.062 4.702 4.640 -0.001 0.000 0.232 192 D C 1.864 178.164 176.300 0.000 0.000 1.055 192 D CA 0.848 54.855 54.000 0.011 0.000 0.891 192 D CB -0.318 40.516 40.800 0.057 0.000 0.897 192 D HN 0.317 nan 8.370 nan 0.000 0.529 193 G N -0.338 108.437 108.800 -0.042 0.000 2.217 193 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.246 193 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.246 193 G C 0.072 174.940 174.900 -0.053 0.000 0.990 193 G CA 0.336 45.409 45.100 -0.045 0.000 0.627 193 G HN 0.417 nan 8.290 nan 0.000 0.522 194 L N 0.435 121.644 121.223 -0.023 0.000 2.334 194 L HA 0.673 5.012 4.340 -0.001 0.000 0.275 194 L C 0.209 177.063 176.870 -0.028 0.000 1.036 194 L CA -1.146 53.690 54.840 -0.006 0.000 0.807 194 L CB 1.944 44.059 42.059 0.094 0.000 1.231 194 L HN 0.165 nan 8.230 nan 0.000 0.438 195 C N 2.033 121.254 119.300 -0.132 0.000 2.345 195 C HA 0.609 5.069 4.460 -0.001 0.000 0.323 195 C C 0.248 175.163 174.990 -0.124 0.000 1.276 195 C CA -0.784 58.145 59.018 -0.147 0.000 1.543 195 C CB 0.933 28.460 27.740 -0.356 0.000 2.211 195 C HN 0.775 nan 8.230 nan 0.000 0.493 196 R N 2.391 122.883 120.500 -0.013 0.000 2.778 196 R HA 0.740 5.080 4.340 -0.001 0.000 0.277 196 R C -0.905 175.256 176.300 -0.231 0.000 0.977 196 R CA -0.614 55.361 56.100 -0.208 0.000 0.950 196 R CB 1.454 31.541 30.300 -0.356 0.000 1.165 196 R HN 0.563 nan 8.270 nan 0.000 0.474 197 I N 1.665 121.999 120.570 -0.393 0.000 2.441 197 I HA 0.360 4.530 4.170 -0.001 0.000 0.295 197 I C -0.882 174.992 176.117 -0.405 0.000 0.994 197 I CA -0.652 60.526 61.300 -0.204 0.000 1.144 197 I CB 1.457 39.455 38.000 -0.003 0.000 1.314 197 I HN 0.506 nan 8.210 nan 0.000 0.445 198 W N 3.429 124.728 121.300 -0.001 0.000 2.761 198 W HA 0.345 5.005 4.660 -0.000 0.000 0.340 198 W C 0.107 176.637 176.519 0.018 0.000 1.072 198 W CA -0.582 56.762 57.345 -0.003 0.000 1.215 198 W CB 0.875 30.315 29.460 -0.033 0.000 1.420 198 W HN 0.360 nan 8.180 nan 0.000 0.519 199 D N 1.417 121.961 120.400 0.239 0.000 2.325 199 D HA 0.063 4.703 4.640 -0.001 0.000 0.251 199 D C 0.843 177.249 176.300 0.176 0.000 1.196 199 D CA 0.371 54.471 54.000 0.168 0.000 0.866 199 D CB 1.493 42.365 40.800 0.120 0.000 1.101 199 D HN 0.399 nan 8.370 nan 0.000 0.476 200 T N 3.051 117.705 114.554 0.167 0.000 2.788 200 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 200 T C 1.798 176.575 174.700 0.128 0.000 1.044 200 T CA 1.291 63.498 62.100 0.178 0.000 1.139 200 T CB 0.091 69.120 68.868 0.268 0.000 0.867 200 T HN 0.570 nan 8.240 nan 0.000 0.454 201 A N 1.845 124.727 122.820 0.103 0.000 1.873 201 A HA -0.069 4.251 4.320 -0.001 0.000 0.215 201 A C 2.581 180.201 177.584 0.061 0.000 1.186 201 A CA 2.050 54.130 52.037 0.072 0.000 0.616 201 A CB -0.679 18.357 19.000 0.059 0.000 0.823 201 A HN 0.594 nan 8.150 nan 0.000 0.442 202 S N -2.792 112.951 115.700 0.071 0.000 2.475 202 S HA 0.398 4.868 4.470 -0.001 0.000 0.224 202 S C 1.469 176.114 174.600 0.075 0.000 1.042 202 S CA 1.198 59.435 58.200 0.062 0.000 0.935 202 S CB -0.006 63.230 63.200 0.061 0.000 0.801 202 S HN 1.981 nan 8.310 nan 0.000 0.509 203 G N 1.007 109.875 108.800 0.114 0.000 2.132 203 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.234 203 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.234 203 G C -0.223 174.844 174.900 0.278 0.000 0.989 203 G CA 0.219 45.405 45.100 0.143 0.000 0.676 203 G HN 0.754 nan 8.290 nan 0.000 0.522 204 Q N -0.211 119.725 119.800 0.227 0.000 2.261 204 Q HA 0.472 4.811 4.340 -0.001 0.000 0.252 204 Q C 0.552 176.629 176.000 0.128 0.000 0.915 204 Q CA -0.552 55.357 55.803 0.176 0.000 0.915 204 Q CB 0.999 29.785 28.738 0.079 0.000 1.204 204 Q HN 0.502 nan 8.270 nan 0.000 0.421 205 C N 6.460 125.703 119.300 -0.095 0.000 2.520 205 C HA 0.211 4.671 4.460 -0.001 0.000 0.369 205 C C 1.406 176.191 174.990 -0.342 0.000 1.244 205 C CA -0.401 58.246 59.018 -0.619 0.000 1.677 205 C CB -1.510 25.689 27.740 -0.902 0.000 2.324 205 C HN 0.970 nan 8.230 nan 0.000 0.557 206 L N 3.643 124.705 121.223 -0.268 0.000 2.446 206 L HA 0.248 4.587 4.340 -0.001 0.000 0.219 206 L C 0.955 177.758 176.870 -0.113 0.000 1.116 206 L CA 0.803 55.577 54.840 -0.109 0.000 0.844 206 L CB -0.403 41.671 42.059 0.024 0.000 0.970 206 L HN 0.628 nan 8.230 nan 0.000 0.457 207 K N -0.815 119.465 120.400 -0.199 0.000 2.580 207 K HA 0.307 4.627 4.320 -0.001 0.000 0.258 207 K C -1.288 175.179 176.600 -0.223 0.000 0.936 207 K CA -0.233 55.968 56.287 -0.143 0.000 0.852 207 K CB 2.291 34.790 32.500 -0.002 0.000 1.329 207 K HN -0.317 nan 8.250 nan 0.000 0.430 208 T N 3.381 117.825 114.554 -0.184 0.000 2.792 208 T HA 0.445 4.794 4.350 -0.001 0.000 0.280 208 T C -0.611 173.998 174.700 -0.151 0.000 0.990 208 T CA -0.626 61.363 62.100 -0.185 0.000 0.960 208 T CB 0.515 69.285 68.868 -0.164 0.000 0.939 208 T HN 0.269 nan 8.240 nan 0.000 0.439 209 L N 4.834 125.920 121.223 -0.228 0.000 2.260 209 L HA 0.489 4.829 4.340 -0.001 0.000 0.289 209 L C -0.464 176.266 176.870 -0.235 0.000 1.057 209 L CA -0.798 53.838 54.840 -0.340 0.000 0.811 209 L CB 0.546 42.101 42.059 -0.841 0.000 1.184 209 L HN 0.390 nan 8.230 nan 0.000 0.429 210 I N 2.338 122.904 120.570 -0.008 0.000 2.406 210 I HA 0.292 4.461 4.170 -0.001 0.000 0.290 210 I C 0.176 176.470 176.117 0.295 0.000 0.999 210 I CA -0.331 61.021 61.300 0.087 0.000 1.124 210 I CB 1.525 39.559 38.000 0.057 0.000 1.289 210 I HN 0.526 nan 8.210 nan 0.000 0.441 211 D N 3.321 123.896 120.400 0.293 0.000 2.312 211 D HA 0.141 4.781 4.640 -0.001 0.000 0.290 211 D C 0.674 177.051 176.300 0.128 0.000 1.170 211 D CA 0.354 54.530 54.000 0.294 0.000 1.085 211 D CB 0.926 41.895 40.800 0.283 0.000 1.154 211 D HN 0.442 nan 8.370 nan 0.000 0.535 212 D N -1.214 119.231 120.400 0.076 0.000 2.431 212 D HA 0.071 4.711 4.640 -0.001 0.000 0.227 212 D C 0.502 176.821 176.300 0.030 0.000 1.030 212 D CA 0.437 54.460 54.000 0.037 0.000 0.897 212 D CB 0.339 41.147 40.800 0.013 0.000 1.058 212 D HN 0.233 nan 8.370 nan 0.000 0.500 213 D N -0.016 120.405 120.400 0.035 0.000 2.469 213 D HA 0.064 4.704 4.640 -0.001 0.000 0.240 213 D C -0.376 175.938 176.300 0.022 0.000 1.087 213 D CA 0.051 54.065 54.000 0.022 0.000 0.876 213 D CB 0.667 41.475 40.800 0.013 0.000 1.160 213 D HN 0.068 nan 8.370 nan 0.000 0.497 214 N N 1.373 120.094 118.700 0.035 0.000 2.708 214 N HA -0.119 4.621 4.740 -0.001 0.000 0.255 214 N C -2.698 172.813 175.510 0.001 0.000 1.046 214 N CA -0.195 52.867 53.050 0.021 0.000 0.715 214 N CB -0.525 37.970 38.487 0.014 0.000 0.895 214 N HN 0.231 nan 8.380 nan 0.000 0.545 215 P HA 0.242 nan 4.420 nan 0.000 0.274 215 P C -2.390 174.880 177.300 -0.050 0.000 1.237 215 P CA -1.069 62.019 63.100 -0.019 0.000 0.793 215 P CB 0.308 31.998 31.700 -0.017 0.000 0.977 216 P HA -0.041 nan 4.420 nan 0.000 0.264 216 P C -0.651 176.507 177.300 -0.237 0.000 1.183 216 P CA 0.474 63.487 63.100 -0.145 0.000 0.763 216 P CB 0.160 31.791 31.700 -0.114 0.000 0.807 217 V N 3.108 122.850 119.914 -0.287 0.000 2.364 217 V HA 0.137 4.256 4.120 -0.001 0.000 0.272 217 V C 1.260 177.128 176.094 -0.376 0.000 1.036 217 V CA 0.382 62.523 62.300 -0.264 0.000 0.880 217 V CB 0.834 32.530 31.823 -0.213 0.000 0.991 217 V HN 0.681 nan 8.190 nan 0.000 0.460 218 S N 3.630 119.166 115.700 -0.274 0.000 2.512 218 S HA 0.344 4.814 4.470 -0.001 0.000 0.216 218 S C -0.165 174.426 174.600 -0.014 0.000 1.006 218 S CA -0.091 57.955 58.200 -0.257 0.000 0.915 218 S CB 0.257 63.340 63.200 -0.195 0.000 0.824 218 S HN 0.576 nan 8.310 nan 0.000 0.497 219 F N 0.191 120.031 119.950 -0.182 0.000 2.678 219 F HA 0.699 5.225 4.527 -0.001 0.000 0.308 219 F C -1.808 173.918 175.800 -0.123 0.000 1.118 219 F CA -0.979 56.924 58.000 -0.161 0.000 0.959 219 F CB 1.841 40.742 39.000 -0.165 0.000 1.305 219 F HN -0.051 nan 8.300 nan 0.000 0.443 220 V N 4.936 124.152 119.914 -1.163 0.000 2.969 220 V HA 0.727 4.846 4.120 -0.001 0.000 0.304 220 V C -1.866 173.614 176.094 -1.024 0.000 1.192 220 V CA -0.457 61.337 62.300 -0.842 0.000 0.962 220 V CB 2.187 33.739 31.823 -0.451 0.000 1.045 220 V HN 0.984 nan 8.190 nan 0.000 0.428 221 K N 4.276 124.364 120.400 -0.520 0.000 2.557 221 K HA 0.518 4.838 4.320 -0.001 0.000 0.261 221 K C -1.799 174.897 176.600 0.161 0.000 0.932 221 K CA -0.608 55.549 56.287 -0.217 0.000 0.829 221 K CB 1.666 34.093 32.500 -0.123 0.000 1.358 221 K HN 0.486 nan 8.250 nan 0.000 0.430 222 F N 1.699 121.937 119.950 0.481 0.000 2.410 222 F HA 0.158 4.685 4.527 -0.001 0.000 0.334 222 F C 1.116 177.104 175.800 0.314 0.000 1.134 222 F CA 0.315 58.543 58.000 0.380 0.000 1.227 222 F CB 1.173 40.344 39.000 0.285 0.000 1.194 222 F HN 0.521 nan 8.300 nan 0.000 0.571 223 S N 2.339 118.200 115.700 0.268 0.000 2.593 223 S HA 0.188 4.658 4.470 -0.001 0.000 0.269 223 S C -1.946 172.624 174.600 -0.050 0.000 1.334 223 S CA -1.030 56.919 58.200 -0.418 0.000 1.015 223 S CB 0.924 63.897 63.200 -0.377 0.000 0.912 223 S HN 0.385 nan 8.310 nan 0.000 0.541 224 P HA -0.152 nan 4.420 nan 0.000 0.217 224 P C 0.866 178.176 177.300 0.016 0.000 1.148 224 P CA 1.525 64.642 63.100 0.028 0.000 0.828 224 P CB -0.235 31.474 31.700 0.013 0.000 0.783 225 N N -2.040 116.661 118.700 0.001 0.000 2.336 225 N HA 0.092 4.832 4.740 -0.001 0.000 0.189 225 N C 1.331 176.830 175.510 -0.019 0.000 1.113 225 N CA 0.832 53.886 53.050 0.006 0.000 0.858 225 N CB -0.819 37.689 38.487 0.035 0.000 0.970 225 N HN 0.185 nan 8.380 nan 0.000 0.471 226 G N -0.577 108.215 108.800 -0.012 0.000 2.267 226 G HA2 -0.438 3.522 3.960 -0.001 0.000 0.257 226 G HA3 -0.438 3.522 3.960 -0.001 0.000 0.257 226 G C 1.287 176.216 174.900 0.048 0.000 0.998 226 G CA 0.978 46.015 45.100 -0.106 0.000 0.620 226 G HN 0.811 nan 8.290 nan 0.000 0.529 227 K N -0.856 119.564 120.400 0.034 0.000 2.211 227 K HA 0.392 4.712 4.320 -0.001 0.000 0.203 227 K C 1.089 177.545 176.600 -0.240 0.000 1.050 227 K CA 1.658 57.866 56.287 -0.132 0.000 0.945 227 K CB -0.318 32.000 32.500 -0.302 0.000 0.732 227 K HN 0.749 nan 8.250 nan 0.000 0.451 228 Y N -1.811 118.634 120.300 0.242 0.000 2.686 228 Y HA 0.716 5.265 4.550 -0.001 0.000 0.330 228 Y C 0.012 176.124 175.900 0.353 0.000 1.082 228 Y CA -1.606 56.670 58.100 0.292 0.000 1.158 228 Y CB 1.727 40.328 38.460 0.235 0.000 1.333 228 Y HN -0.063 nan 8.280 nan 0.000 0.519 229 I N 1.790 122.683 120.570 0.538 0.000 2.607 229 I HA 0.273 4.442 4.170 -0.001 0.000 0.290 229 I C -1.735 174.632 176.117 0.417 0.000 1.129 229 I CA -0.782 60.718 61.300 0.333 0.000 1.042 229 I CB 2.314 40.368 38.000 0.090 0.000 1.242 229 I HN 0.327 nan 8.210 nan 0.000 0.421 230 L N 6.993 128.427 121.223 0.352 0.000 2.313 230 L HA 0.941 5.281 4.340 -0.001 0.000 0.283 230 L C -0.751 176.175 176.870 0.094 0.000 1.013 230 L CA 0.038 55.027 54.840 0.247 0.000 0.816 230 L CB 1.471 43.557 42.059 0.045 0.000 1.236 230 L HN 0.655 nan 8.230 nan 0.000 0.419 231 A N 4.450 127.352 122.820 0.136 0.000 2.375 231 A HA 0.902 5.221 4.320 -0.001 0.000 0.295 231 A C -0.679 176.971 177.584 0.109 0.000 1.066 231 A CA -0.115 51.953 52.037 0.053 0.000 0.722 231 A CB 1.195 20.178 19.000 -0.029 0.000 1.206 231 A HN 1.159 nan 8.150 nan 0.000 0.435 232 A N 1.442 124.331 122.820 0.115 0.000 2.306 232 A HA 0.872 5.191 4.320 -0.001 0.000 0.314 232 A C 0.121 177.731 177.584 0.043 0.000 1.164 232 A CA -0.153 51.956 52.037 0.120 0.000 0.822 232 A CB 0.981 20.092 19.000 0.184 0.000 1.130 232 A HN 1.430 nan 8.150 nan 0.000 0.496 233 T N 1.782 116.355 114.554 0.031 0.000 2.993 233 T HA 0.394 4.743 4.350 -0.001 0.000 0.312 233 T C -0.124 174.555 174.700 -0.035 0.000 1.115 233 T CA -0.574 61.514 62.100 -0.021 0.000 1.027 233 T CB 0.449 69.318 68.868 0.002 0.000 1.116 233 T HN 0.495 nan 8.240 nan 0.000 0.464 234 L N 4.328 125.513 121.223 -0.065 0.000 2.933 234 L HA 0.191 4.531 4.340 -0.001 0.000 0.258 234 L C 0.516 177.358 176.870 -0.048 0.000 1.253 234 L CA 0.438 55.245 54.840 -0.056 0.000 1.096 234 L CB -0.734 41.291 42.059 -0.056 0.000 1.432 234 L HN 0.647 nan 8.230 nan 0.000 0.418 235 D N -2.057 118.313 120.400 -0.051 0.000 2.650 235 D HA 0.009 4.648 4.640 -0.001 0.000 0.265 235 D C 0.274 176.523 176.300 -0.086 0.000 1.339 235 D CA -0.558 53.411 54.000 -0.052 0.000 0.816 235 D CB -0.117 40.665 40.800 -0.031 0.000 1.091 235 D HN 0.083 nan 8.370 nan 0.000 0.483 236 N N -0.273 118.342 118.700 -0.141 0.000 2.747 236 N HA -0.127 4.612 4.740 -0.001 0.000 0.249 236 N C -0.839 174.511 175.510 -0.266 0.000 1.107 236 N CA 1.091 53.956 53.050 -0.309 0.000 0.707 236 N CB -1.734 36.596 38.487 -0.263 0.000 1.054 236 N HN 0.339 nan 8.380 nan 0.000 0.555 237 T N 0.826 115.326 114.554 -0.091 0.000 2.876 237 T HA 0.701 5.051 4.350 -0.001 0.000 0.289 237 T C 0.271 175.017 174.700 0.076 0.000 1.014 237 T CA -0.490 61.618 62.100 0.012 0.000 0.986 237 T CB 2.427 71.291 68.868 -0.005 0.000 1.021 237 T HN 0.059 nan 8.240 nan 0.000 0.458 238 L N 2.584 123.843 121.223 0.059 0.000 2.346 238 L HA 0.645 4.984 4.340 -0.001 0.000 0.274 238 L C -0.332 176.574 176.870 0.059 0.000 1.007 238 L CA -0.842 54.024 54.840 0.043 0.000 0.818 238 L CB 1.795 43.787 42.059 -0.111 0.000 1.284 238 L HN 0.442 nan 8.230 nan 0.000 0.424 239 K N 2.891 123.374 120.400 0.140 0.000 2.422 239 K HA 0.563 4.882 4.320 -0.001 0.000 0.251 239 K C -1.543 175.211 176.600 0.256 0.000 0.933 239 K CA -0.809 55.544 56.287 0.110 0.000 0.798 239 K CB 2.884 35.467 32.500 0.139 0.000 1.238 239 K HN 0.205 nan 8.250 nan 0.000 0.428 240 L N 2.648 123.964 121.223 0.155 0.000 2.272 240 L HA 0.498 4.838 4.340 -0.001 0.000 0.289 240 L C -1.755 175.257 176.870 0.237 0.000 1.032 240 L CA -0.046 54.972 54.840 0.297 0.000 0.810 240 L CB 0.345 42.572 42.059 0.280 0.000 1.205 240 L HN 0.517 nan 8.230 nan 0.000 0.422 241 W N 3.771 125.194 121.300 0.205 0.000 2.520 241 W HA 0.350 5.009 4.660 -0.001 0.000 0.323 241 W C -0.026 176.670 176.519 0.295 0.000 1.062 241 W CA -0.560 56.899 57.345 0.189 0.000 1.215 241 W CB 1.030 30.565 29.460 0.125 0.000 1.340 241 W HN 0.488 nan 8.180 nan 0.000 0.516 242 D N 2.719 123.380 120.400 0.436 0.000 2.325 242 D HA -0.078 4.562 4.640 -0.001 0.000 0.251 242 D C 0.659 177.106 176.300 0.245 0.000 1.196 242 D CA -0.147 54.025 54.000 0.286 0.000 0.866 242 D CB 0.742 41.637 40.800 0.159 0.000 1.101 242 D HN 0.616 nan 8.370 nan 0.000 0.476 243 Y N 4.192 124.560 120.300 0.113 0.000 2.181 243 Y HA -0.273 4.277 4.550 -0.000 0.000 0.288 243 Y C 2.236 178.177 175.900 0.068 0.000 1.146 243 Y CA 2.145 60.314 58.100 0.116 0.000 1.164 243 Y CB 0.010 38.566 38.460 0.161 0.000 0.982 243 Y HN 0.483 nan 8.280 nan 0.000 0.515 244 S N 0.700 116.140 115.700 -0.432 0.000 2.361 244 S HA -0.227 4.243 4.470 -0.001 0.000 0.214 244 S C 1.799 176.256 174.600 -0.238 0.000 1.034 244 S CA 1.431 59.351 58.200 -0.467 0.000 1.025 244 S CB -0.805 62.239 63.200 -0.261 0.000 0.996 244 S HN 0.528 nan 8.310 nan 0.000 0.422 245 K N 1.422 121.756 120.400 -0.111 0.000 2.362 245 K HA 0.069 4.389 4.320 -0.001 0.000 0.202 245 K C 1.230 177.830 176.600 -0.001 0.000 1.045 245 K CA 0.512 56.771 56.287 -0.047 0.000 0.936 245 K CB -1.007 31.484 32.500 -0.016 0.000 0.747 245 K HN 0.732 nan 8.250 nan 0.000 0.467 246 G N 2.701 111.525 108.800 0.041 0.000 2.338 246 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.296 246 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.296 246 G C -0.487 174.568 174.900 0.258 0.000 1.040 246 G CA 0.814 46.017 45.100 0.172 0.000 1.004 246 G HN 0.483 nan 8.290 nan 0.000 0.509 247 K N -1.193 119.316 120.400 0.181 0.000 2.427 247 K HA 0.621 4.941 4.320 -0.001 0.000 0.252 247 K C 0.132 176.557 176.600 -0.292 0.000 0.931 247 K CA -0.934 55.333 56.287 -0.033 0.000 0.793 247 K CB 1.637 34.108 32.500 -0.048 0.000 1.211 247 K HN 0.456 nan 8.250 nan 0.000 0.426 248 C N 5.522 124.335 119.300 -0.811 0.000 2.651 248 C HA 0.200 4.660 4.460 -0.001 0.000 0.410 248 C C 1.360 176.066 174.990 -0.473 0.000 1.372 248 C CA -0.450 57.932 59.018 -1.060 0.000 1.707 248 C CB -1.550 25.425 27.740 -1.275 0.000 2.501 248 C HN 0.951 nan 8.230 nan 0.000 0.598 249 L N 4.434 125.467 121.223 -0.316 0.000 2.276 249 L HA 0.255 4.594 4.340 -0.001 0.000 0.194 249 L C 1.195 177.940 176.870 -0.208 0.000 1.099 249 L CA 0.691 55.430 54.840 -0.167 0.000 0.800 249 L CB -0.630 41.411 42.059 -0.030 0.000 0.994 249 L HN 0.556 nan 8.230 nan 0.000 0.475 250 K N 0.531 120.788 120.400 -0.238 0.000 2.166 250 K HA 0.484 4.803 4.320 -0.001 0.000 0.245 250 K C -0.809 175.464 176.600 -0.544 0.000 0.967 250 K CA -0.231 55.815 56.287 -0.403 0.000 0.863 250 K CB 2.079 34.299 32.500 -0.467 0.000 1.107 250 K HN -0.084 nan 8.250 nan 0.000 0.436 251 T N 1.720 115.859 114.554 -0.691 0.000 2.921 251 T HA 0.504 4.853 4.350 -0.001 0.000 0.297 251 T C -1.443 172.823 174.700 -0.722 0.000 1.013 251 T CA -0.586 61.172 62.100 -0.570 0.000 0.990 251 T CB 0.427 69.120 68.868 -0.293 0.000 1.023 251 T HN 0.273 nan 8.240 nan 0.000 0.447 252 Y N 1.930 122.033 120.300 -0.329 0.000 2.338 252 Y HA 0.616 5.166 4.550 -0.001 0.000 0.333 252 Y C 0.871 176.523 175.900 -0.412 0.000 0.968 252 Y CA -0.879 56.840 58.100 -0.634 0.000 1.123 252 Y CB 1.826 39.471 38.460 -1.359 0.000 1.165 252 Y HN 0.753 nan 8.280 nan 0.000 0.452 253 T N -1.810 112.822 114.554 0.130 0.000 2.669 253 T HA 0.789 5.138 4.350 -0.001 0.000 0.283 253 T C 0.638 175.704 174.700 0.610 0.000 1.019 253 T CA -0.396 61.914 62.100 0.350 0.000 1.039 253 T CB 1.637 70.595 68.868 0.150 0.000 1.374 253 T HN 1.085 nan 8.240 nan 0.000 0.523 254 G N 0.442 109.470 108.800 0.380 0.000 2.352 254 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.204 254 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.204 254 G C 0.238 175.206 174.900 0.114 0.000 1.004 254 G CA 0.291 45.572 45.100 0.301 0.000 0.648 254 G HN 1.374 nan 8.290 nan 0.000 0.491 255 H N 0.494 119.396 119.070 -0.281 0.000 2.497 255 H HA 0.821 5.376 4.556 -0.001 0.000 0.331 255 H C -0.564 174.657 175.328 -0.179 0.000 1.457 255 H CA -0.454 55.219 56.048 -0.626 0.000 1.459 255 H CB 0.865 30.074 29.762 -0.923 0.000 1.728 255 H HN 0.105 nan 8.280 nan 0.000 0.691 256 K N 0.887 121.189 120.400 -0.162 0.000 2.413 256 K HA 0.234 4.554 4.320 -0.001 0.000 0.257 256 K C -1.172 175.384 176.600 -0.074 0.000 0.946 256 K CA -0.646 55.568 56.287 -0.121 0.000 0.823 256 K CB 0.761 33.265 32.500 0.007 0.000 1.109 256 K HN 0.730 nan 8.250 nan 0.000 0.427 257 N N 3.122 121.747 118.700 -0.125 0.000 2.747 257 N HA 0.144 4.884 4.740 -0.001 0.000 0.262 257 N C -0.829 174.658 175.510 -0.040 0.000 1.261 257 N CA -0.092 52.941 53.050 -0.029 0.000 0.809 257 N CB 0.831 39.310 38.487 -0.013 0.000 1.450 257 N HN 0.642 nan 8.380 nan 0.000 0.560 258 E N 1.046 121.240 120.200 -0.011 0.000 2.702 258 E HA 0.192 4.541 4.350 -0.001 0.000 0.225 258 E C 0.855 177.424 176.600 -0.050 0.000 0.942 258 E CA 0.225 56.606 56.400 -0.031 0.000 1.210 258 E CB 0.919 30.601 29.700 -0.030 0.000 1.143 258 E HN 0.499 nan 8.360 nan 0.000 0.544 259 K N 0.151 120.495 120.400 -0.092 0.000 2.556 259 K HA 0.253 4.573 4.320 -0.001 0.000 0.201 259 K C 0.073 176.458 176.600 -0.358 0.000 1.423 259 K CA 0.357 56.465 56.287 -0.298 0.000 1.010 259 K CB 0.363 32.529 32.500 -0.557 0.000 1.409 259 K HN -0.009 nan 8.250 nan 0.000 0.538 260 Y N -0.411 119.953 120.300 0.105 0.000 2.487 260 Y HA 0.459 5.009 4.550 -0.001 0.000 0.337 260 Y C 0.223 176.191 175.900 0.113 0.000 1.076 260 Y CA -1.906 56.273 58.100 0.132 0.000 1.115 260 Y CB 1.732 40.252 38.460 0.100 0.000 1.235 260 Y HN 0.097 nan 8.280 nan 0.000 0.468 261 C N 4.569 124.068 119.300 0.331 0.000 2.252 261 C HA 0.420 4.880 4.460 -0.001 0.000 0.342 261 C C 0.303 175.321 174.990 0.046 0.000 1.110 261 C CA -0.890 58.240 59.018 0.188 0.000 1.581 261 C CB -2.482 25.468 27.740 0.349 0.000 2.087 261 C HN 0.478 nan 8.230 nan 0.000 0.500 262 I N 3.743 124.315 120.570 0.002 0.000 2.331 262 I HA 0.304 4.474 4.170 -0.001 0.000 0.292 262 I C 0.195 176.114 176.117 -0.330 0.000 0.998 262 I CA -0.222 61.047 61.300 -0.053 0.000 1.267 262 I CB 0.640 38.667 38.000 0.046 0.000 1.386 262 I HN 0.407 nan 8.210 nan 0.000 0.476 263 F N 4.524 124.201 119.950 -0.454 0.000 2.545 263 F HA 0.394 4.921 4.527 -0.000 0.000 0.348 263 F C 0.859 176.190 175.800 -0.781 0.000 1.163 263 F CA 0.353 57.754 58.000 -0.999 0.000 1.331 263 F CB 0.515 39.179 39.000 -0.559 0.000 1.138 263 F HN 0.487 nan 8.300 nan 0.000 0.602 264 A N 2.159 124.506 122.820 -0.789 0.000 2.564 264 A HA 0.789 5.108 4.320 -0.001 0.000 0.288 264 A C -1.171 176.416 177.584 0.006 0.000 1.164 264 A CA -0.850 51.066 52.037 -0.200 0.000 0.712 264 A CB 1.759 20.714 19.000 -0.074 0.000 1.303 264 A HN 0.731 nan 8.150 nan 0.000 0.418 265 N N -0.679 118.002 118.700 -0.030 0.000 2.484 265 N HA 0.432 5.172 4.740 -0.001 0.000 0.269 265 N C -1.972 173.463 175.510 -0.125 0.000 1.237 265 N CA -0.283 52.784 53.050 0.028 0.000 0.838 265 N CB 1.456 40.012 38.487 0.114 0.000 1.593 265 N HN 0.432 nan 8.380 nan 0.000 0.485 266 F N 0.913 120.958 119.950 0.159 0.000 2.404 266 F HA 0.254 4.781 4.527 -0.001 0.000 0.358 266 F C 1.255 177.142 175.800 0.145 0.000 1.120 266 F CA -0.395 57.685 58.000 0.133 0.000 1.144 266 F CB 1.230 40.310 39.000 0.133 0.000 1.133 266 F HN 0.202 nan 8.300 nan 0.000 0.495 267 S N 2.976 118.858 115.700 0.302 0.000 2.475 267 S HA 0.512 4.982 4.470 -0.001 0.000 0.281 267 S C 0.246 174.973 174.600 0.211 0.000 1.198 267 S CA -0.495 57.887 58.200 0.302 0.000 1.063 267 S CB 0.817 64.290 63.200 0.455 0.000 0.972 267 S HN 0.674 nan 8.310 nan 0.000 0.486 268 V N 2.460 122.478 119.914 0.172 0.000 3.415 268 V HA 0.251 4.371 4.120 -0.001 0.000 0.315 268 V C 1.214 177.356 176.094 0.079 0.000 1.516 268 V CA 0.435 62.783 62.300 0.081 0.000 1.122 268 V CB -0.474 31.396 31.823 0.078 0.000 0.988 268 V HN 0.825 nan 8.190 nan 0.000 0.474 269 T N -2.230 112.402 114.554 0.130 0.000 2.942 269 T HA 0.319 4.668 4.350 -0.001 0.000 0.265 269 T C 1.353 176.116 174.700 0.106 0.000 1.062 269 T CA 1.465 63.635 62.100 0.117 0.000 1.139 269 T CB 0.146 69.102 68.868 0.146 0.000 0.883 269 T HN 0.803 nan 8.240 nan 0.000 0.468 270 G N 0.948 109.834 108.800 0.143 0.000 3.110 270 G HA2 0.585 4.545 3.960 -0.001 0.000 0.207 270 G HA3 0.585 4.545 3.960 -0.001 0.000 0.207 270 G C 0.559 175.486 174.900 0.044 0.000 1.841 270 G CA -0.137 45.044 45.100 0.135 0.000 0.751 270 G HN 0.616 nan 8.290 nan 0.000 0.771 271 G N -0.293 108.548 108.800 0.068 0.000 2.653 271 G HA2 0.469 4.428 3.960 -0.001 0.000 0.265 271 G HA3 0.469 4.428 3.960 -0.001 0.000 0.265 271 G C -0.592 173.756 174.900 -0.920 0.000 1.237 271 G CA -0.404 44.429 45.100 -0.445 0.000 0.946 271 G HN 0.305 nan 8.290 nan 0.000 0.522 272 K N 0.149 119.848 120.400 -1.168 0.000 2.339 272 K HA 0.320 4.640 4.320 -0.001 0.000 0.264 272 K C -1.318 174.814 176.600 -0.780 0.000 0.986 272 K CA -0.218 55.631 56.287 -0.731 0.000 0.866 272 K CB 1.575 33.891 32.500 -0.306 0.000 1.103 272 K HN 0.592 nan 8.250 nan 0.000 0.441 273 W N 2.225 123.596 121.300 0.118 0.000 3.017 273 W HA 0.553 5.212 4.660 -0.001 0.000 0.341 273 W C -0.311 176.226 176.519 0.030 0.000 1.180 273 W CA -1.083 56.313 57.345 0.085 0.000 1.097 273 W CB 0.738 30.249 29.460 0.084 0.000 1.468 273 W HN 0.093 nan 8.180 nan 0.000 0.584 274 I N 2.590 123.301 120.570 0.235 0.000 2.410 274 I HA 0.350 4.519 4.170 -0.001 0.000 0.286 274 I C -0.543 175.688 176.117 0.191 0.000 1.009 274 I CA -1.056 60.249 61.300 0.009 0.000 1.111 274 I CB 0.837 38.577 38.000 -0.433 0.000 1.262 274 I HN 0.157 nan 8.210 nan 0.000 0.443 275 V N 4.942 124.907 119.914 0.085 0.000 2.532 275 V HA 0.753 4.872 4.120 -0.001 0.000 0.295 275 V C 0.166 176.292 176.094 0.053 0.000 1.041 275 V CA -0.467 61.857 62.300 0.039 0.000 0.926 275 V CB 1.897 33.700 31.823 -0.033 0.000 0.992 275 V HN 0.860 nan 8.190 nan 0.000 0.457 276 S N 2.517 118.250 115.700 0.056 0.000 2.570 276 S HA 0.588 5.057 4.470 -0.001 0.000 0.286 276 S C -0.032 174.584 174.600 0.027 0.000 1.143 276 S CA -0.023 58.201 58.200 0.040 0.000 0.921 276 S CB 1.146 64.398 63.200 0.086 0.000 1.108 276 S HN 1.366 nan 8.310 nan 0.000 0.456 277 G N 2.017 110.823 108.800 0.010 0.000 2.785 277 G HA2 0.462 4.421 3.960 -0.001 0.000 0.256 277 G HA3 0.462 4.421 3.960 -0.001 0.000 0.256 277 G C 0.042 175.009 174.900 0.112 0.000 1.248 277 G CA 0.461 45.582 45.100 0.034 0.000 0.914 277 G HN 1.489 nan 8.290 nan 0.000 0.580 278 S N -2.153 113.627 115.700 0.132 0.000 2.567 278 S HA 0.290 4.760 4.470 -0.001 0.000 0.270 278 S C -0.005 174.685 174.600 0.150 0.000 1.152 278 S CA -0.485 57.829 58.200 0.191 0.000 0.835 278 S CB 1.468 64.847 63.200 0.298 0.000 1.115 278 S HN 0.586 nan 8.310 nan 0.000 0.459 279 E N 0.798 121.088 120.200 0.150 0.000 2.465 279 E HA 0.063 4.412 4.350 -0.001 0.000 0.191 279 E C -0.222 176.454 176.600 0.125 0.000 1.053 279 E CA 0.219 56.703 56.400 0.140 0.000 0.869 279 E CB 0.092 29.897 29.700 0.175 0.000 0.977 279 E HN 0.616 nan 8.360 nan 0.000 0.483 280 D N -0.455 120.034 120.400 0.148 0.000 2.463 280 D HA 0.017 4.657 4.640 -0.001 0.000 0.224 280 D C 0.015 176.392 176.300 0.128 0.000 1.174 280 D CA -0.427 53.657 54.000 0.140 0.000 0.829 280 D CB 0.003 40.904 40.800 0.169 0.000 0.993 280 D HN -0.145 nan 8.370 nan 0.000 0.497 281 N N -0.733 118.037 118.700 0.116 0.000 2.965 281 N HA -0.154 4.585 4.740 -0.001 0.000 0.232 281 N C -0.528 175.053 175.510 0.119 0.000 0.913 281 N CA 0.687 53.801 53.050 0.108 0.000 0.981 281 N CB -1.458 37.089 38.487 0.100 0.000 1.077 281 N HN 0.408 nan 8.380 nan 0.000 0.589 282 L N 0.263 121.550 121.223 0.107 0.000 2.334 282 L HA 0.645 4.984 4.340 -0.001 0.000 0.270 282 L C 0.528 177.392 176.870 -0.011 0.000 1.018 282 L CA -1.143 53.696 54.840 -0.002 0.000 0.811 282 L CB 1.643 43.599 42.059 -0.173 0.000 1.271 282 L HN -0.253 nan 8.230 nan 0.000 0.443 283 V N 1.392 121.186 119.914 -0.201 0.000 2.364 283 V HA 0.237 4.356 4.120 -0.001 0.000 0.272 283 V C -0.601 175.266 176.094 -0.379 0.000 1.036 283 V CA -0.404 61.742 62.300 -0.257 0.000 0.880 283 V CB 0.509 32.036 31.823 -0.493 0.000 0.991 283 V HN 0.347 nan 8.190 nan 0.000 0.460 284 Y N 4.849 124.907 120.300 -0.403 0.000 2.310 284 Y HA 0.597 5.146 4.550 -0.001 0.000 0.326 284 Y C 0.429 175.917 175.900 -0.686 0.000 1.151 284 Y CA -0.665 57.045 58.100 -0.650 0.000 1.195 284 Y CB 1.230 39.122 38.460 -0.946 0.000 1.210 284 Y HN 0.407 nan 8.280 nan 0.000 0.483 285 I N 2.842 123.042 120.570 -0.617 0.000 2.498 285 I HA 0.240 4.410 4.170 -0.001 0.000 0.290 285 I C -1.066 174.822 176.117 -0.383 0.000 1.032 285 I CA -0.876 60.178 61.300 -0.410 0.000 1.073 285 I CB 1.668 39.441 38.000 -0.378 0.000 1.251 285 I HN 0.450 nan 8.210 nan 0.000 0.426 286 W N 4.041 125.342 121.300 0.002 0.000 2.689 286 W HA 0.288 4.947 4.660 -0.001 0.000 0.340 286 W C 0.145 176.804 176.519 0.233 0.000 1.060 286 W CA -0.601 56.790 57.345 0.076 0.000 1.218 286 W CB 1.708 31.147 29.460 -0.035 0.000 1.410 286 W HN 0.467 nan 8.180 nan 0.000 0.528 287 N N 2.949 121.969 118.700 0.532 0.000 2.438 287 N HA -0.061 4.679 4.740 -0.001 0.000 0.267 287 N C 0.825 176.559 175.510 0.373 0.000 1.222 287 N CA 0.087 53.442 53.050 0.508 0.000 0.930 287 N CB 1.074 39.799 38.487 0.397 0.000 1.083 287 N HN 0.443 nan 8.380 nan 0.000 0.476 288 L N 4.515 125.877 121.223 0.231 0.000 2.051 288 L HA -0.240 4.099 4.340 -0.001 0.000 0.214 288 L C 1.971 178.994 176.870 0.255 0.000 1.076 288 L CA 1.889 56.843 54.840 0.190 0.000 0.758 288 L CB -0.325 41.776 42.059 0.071 0.000 0.890 288 L HN 0.628 nan 8.230 nan 0.000 0.433 289 Q N -0.967 118.928 119.800 0.160 0.000 1.990 289 Q HA -0.058 4.281 4.340 -0.001 0.000 0.195 289 Q C 2.296 178.372 176.000 0.127 0.000 0.977 289 Q CA 2.089 57.959 55.803 0.110 0.000 0.828 289 Q CB -1.180 27.591 28.738 0.056 0.000 0.896 289 Q HN 0.681 nan 8.270 nan 0.000 0.447 290 T N -1.050 113.592 114.554 0.147 0.000 2.962 290 T HA -0.058 4.291 4.350 -0.001 0.000 0.270 290 T C 0.460 175.263 174.700 0.172 0.000 1.088 290 T CA 1.007 63.187 62.100 0.133 0.000 1.127 290 T CB -0.043 68.906 68.868 0.135 0.000 0.883 290 T HN 0.437 nan 8.240 nan 0.000 0.493 291 K N 1.079 121.659 120.400 0.299 0.000 3.339 291 K HA -0.155 4.164 4.320 -0.001 0.000 0.299 291 K C -0.220 176.669 176.600 0.481 0.000 1.270 291 K CA 1.072 57.610 56.287 0.420 0.000 0.875 291 K CB -2.051 30.461 32.500 0.020 0.000 1.298 291 K HN 0.916 nan 8.250 nan 0.000 0.485 292 E N 0.918 121.371 120.200 0.422 0.000 2.214 292 E HA 0.465 4.815 4.350 -0.001 0.000 0.274 292 E C -0.133 176.671 176.600 0.340 0.000 0.977 292 E CA -1.037 55.587 56.400 0.373 0.000 0.827 292 E CB 1.227 31.055 29.700 0.215 0.000 1.130 292 E HN 0.144 nan 8.360 nan 0.000 0.394 293 I N 2.982 123.659 120.570 0.178 0.000 2.671 293 I HA -0.107 4.063 4.170 -0.001 0.000 0.285 293 I C 1.139 177.202 176.117 -0.090 0.000 1.148 293 I CA -0.047 61.166 61.300 -0.145 0.000 1.386 293 I CB 0.390 38.287 38.000 -0.172 0.000 1.406 293 I HN 0.543 nan 8.210 nan 0.000 0.540 294 V N 2.245 122.085 119.914 -0.123 0.000 3.660 294 V HA 0.273 4.392 4.120 -0.001 0.000 0.276 294 V C 0.407 176.358 176.094 -0.237 0.000 1.317 294 V CA 0.290 62.514 62.300 -0.126 0.000 1.097 294 V CB -0.248 31.528 31.823 -0.078 0.000 0.863 294 V HN 0.893 nan 8.190 nan 0.000 0.438 295 Q N 0.247 119.861 119.800 -0.311 0.000 2.545 295 Q HA 0.447 4.786 4.340 -0.001 0.000 0.273 295 Q C -1.860 173.876 176.000 -0.440 0.000 0.975 295 Q CA -0.564 55.040 55.803 -0.332 0.000 0.876 295 Q CB 2.214 30.761 28.738 -0.318 0.000 1.472 295 Q HN 0.445 nan 8.270 nan 0.000 0.389 296 K N 3.716 123.860 120.400 -0.427 0.000 2.616 296 K HA 0.397 4.717 4.320 -0.001 0.000 0.241 296 K C -0.786 175.547 176.600 -0.446 0.000 0.961 296 K CA -0.426 55.524 56.287 -0.561 0.000 0.942 296 K CB 1.063 33.182 32.500 -0.634 0.000 1.153 296 K HN 0.513 nan 8.250 nan 0.000 0.452 297 L N 2.504 123.413 121.223 -0.524 0.000 2.453 297 L HA 0.182 4.522 4.340 -0.001 0.000 0.272 297 L C 0.334 177.017 176.870 -0.312 0.000 1.182 297 L CA 0.136 54.642 54.840 -0.557 0.000 0.858 297 L CB 0.278 41.580 42.059 -1.262 0.000 1.120 297 L HN 0.544 nan 8.230 nan 0.000 0.474 298 Q N 1.111 120.873 119.800 -0.063 0.000 2.345 298 Q HA 0.590 4.930 4.340 -0.001 0.000 0.268 298 Q C 0.190 176.324 176.000 0.223 0.000 1.054 298 Q CA 0.276 56.110 55.803 0.051 0.000 0.835 298 Q CB 2.165 30.906 28.738 0.006 0.000 1.339 298 Q HN 0.825 nan 8.270 nan 0.000 0.447 299 G N 1.856 110.746 108.800 0.151 0.000 4.203 299 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.197 299 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.197 299 G C -0.260 174.619 174.900 -0.036 0.000 1.112 299 G CA -0.485 44.647 45.100 0.053 0.000 0.856 299 G HN 0.638 nan 8.290 nan 0.000 0.317 300 H N 1.092 120.242 119.070 0.134 0.000 2.730 300 H HA 0.409 4.964 4.556 -0.001 0.000 0.376 300 H C 1.212 176.567 175.328 0.045 0.000 1.299 300 H CA 1.432 57.526 56.048 0.077 0.000 1.447 300 H CB 1.356 31.168 29.762 0.085 0.000 1.493 300 H HN 0.398 nan 8.280 nan 0.000 0.619 301 T N -2.537 112.118 114.554 0.167 0.000 3.111 301 T HA 0.149 4.498 4.350 -0.001 0.000 0.284 301 T C 0.008 174.751 174.700 0.071 0.000 0.983 301 T CA -0.387 61.767 62.100 0.089 0.000 0.900 301 T CB 0.502 69.403 68.868 0.055 0.000 1.132 301 T HN 0.432 nan 8.240 nan 0.000 0.531 302 D N 0.193 120.638 120.400 0.074 0.000 2.615 302 D HA 0.381 5.021 4.640 -0.001 0.000 0.267 302 D C -0.602 175.694 176.300 -0.006 0.000 1.236 302 D CA -0.677 53.337 54.000 0.023 0.000 0.839 302 D CB 2.198 42.994 40.800 -0.006 0.000 1.380 302 D HN -0.043 nan 8.370 nan 0.000 0.433 303 V N 1.160 121.044 119.914 -0.049 0.000 2.742 303 V HA -0.032 4.087 4.120 -0.001 0.000 0.302 303 V C 0.371 176.396 176.094 -0.114 0.000 1.133 303 V CA 0.214 62.469 62.300 -0.075 0.000 1.284 303 V CB 0.213 31.917 31.823 -0.199 0.000 0.850 303 V HN 0.306 nan 8.190 nan 0.000 0.494 304 V N 7.503 127.372 119.914 -0.074 0.000 2.356 304 V HA 0.126 4.246 4.120 -0.001 0.000 0.258 304 V C 0.875 176.919 176.094 -0.084 0.000 1.065 304 V CA 0.078 62.291 62.300 -0.145 0.000 0.935 304 V CB 0.739 32.496 31.823 -0.110 0.000 1.061 304 V HN 0.822 nan 8.190 nan 0.000 0.484 305 I N 4.136 124.643 120.570 -0.106 0.000 3.228 305 I HA 0.183 4.353 4.170 -0.001 0.000 0.279 305 I C 0.963 177.123 176.117 0.072 0.000 1.221 305 I CA 0.830 62.113 61.300 -0.028 0.000 1.458 305 I CB 0.458 38.417 38.000 -0.068 0.000 1.105 305 I HN 0.613 nan 8.210 nan 0.000 0.445 306 S N -0.812 114.891 115.700 0.006 0.000 2.536 306 S HA 0.746 5.215 4.470 -0.001 0.000 0.271 306 S C -0.441 174.116 174.600 -0.071 0.000 1.134 306 S CA 0.043 58.249 58.200 0.009 0.000 0.897 306 S CB 1.034 64.141 63.200 -0.155 0.000 1.094 306 S HN 0.326 nan 8.310 nan 0.000 0.473 307 T N 0.435 114.949 114.554 -0.068 0.000 2.883 307 T HA 0.937 5.286 4.350 -0.001 0.000 0.296 307 T C -0.624 174.067 174.700 -0.015 0.000 1.117 307 T CA -0.547 61.531 62.100 -0.037 0.000 1.006 307 T CB 1.336 70.184 68.868 -0.032 0.000 1.191 307 T HN 1.641 nan 8.240 nan 0.000 0.508 308 A N 0.258 123.134 122.820 0.094 0.000 2.566 308 A HA 0.656 4.976 4.320 -0.001 0.000 0.297 308 A C -0.946 176.899 177.584 0.436 0.000 1.059 308 A CA -0.937 51.237 52.037 0.228 0.000 0.691 308 A CB 0.941 20.042 19.000 0.169 0.000 1.282 308 A HN 1.131 nan 8.150 nan 0.000 0.401 309 C N 2.670 122.183 119.300 0.354 0.000 2.281 309 C HA 0.524 4.984 4.460 -0.001 0.000 0.323 309 C C 0.569 175.563 174.990 0.008 0.000 1.270 309 C CA -0.549 58.593 59.018 0.206 0.000 1.559 309 C CB -0.210 27.637 27.740 0.178 0.000 2.239 309 C HN 0.939 nan 8.230 nan 0.000 0.488 310 H N 4.033 122.711 119.070 -0.653 0.000 3.134 310 H HA -0.036 4.519 4.556 -0.001 0.000 0.326 310 H C -1.476 173.680 175.328 -0.286 0.000 1.017 310 H CA 0.132 55.611 56.048 -0.948 0.000 1.359 310 H CB 0.907 30.102 29.762 -0.944 0.000 1.300 310 H HN 0.432 nan 8.280 nan 0.000 0.596 311 P HA -0.162 nan 4.420 nan 0.000 0.216 311 P C 1.211 178.434 177.300 -0.128 0.000 1.154 311 P CA 2.947 65.841 63.100 -0.343 0.000 0.865 311 P CB 0.222 31.655 31.700 -0.445 0.000 0.789 312 T N -6.981 107.567 114.554 -0.008 0.000 3.010 312 T HA 0.153 4.502 4.350 -0.001 0.000 0.252 312 T C 0.612 175.450 174.700 0.230 0.000 0.963 312 T CA -0.161 62.028 62.100 0.147 0.000 0.952 312 T CB 0.017 68.971 68.868 0.142 0.000 1.182 312 T HN -0.157 nan 8.240 nan 0.000 0.495 313 E N 2.612 123.063 120.200 0.418 0.000 2.248 313 E HA 0.391 4.740 4.350 -0.001 0.000 0.272 313 E C -0.578 176.102 176.600 0.134 0.000 1.008 313 E CA -0.705 55.782 56.400 0.145 0.000 0.856 313 E CB 0.773 30.423 29.700 -0.084 0.000 1.120 313 E HN 0.226 nan 8.360 nan 0.000 0.397 314 N N 1.771 120.537 118.700 0.110 0.000 3.167 314 N HA 0.115 4.855 4.740 -0.001 0.000 0.318 314 N C -0.354 175.332 175.510 0.293 0.000 1.268 314 N CA 0.298 53.461 53.050 0.189 0.000 1.197 314 N CB -0.514 37.998 38.487 0.041 0.000 1.464 314 N HN 0.285 nan 8.380 nan 0.000 0.555 315 I N 0.756 121.462 120.570 0.226 0.000 2.404 315 I HA 0.393 4.563 4.170 -0.001 0.000 0.293 315 I C 0.198 176.464 176.117 0.249 0.000 0.992 315 I CA -0.692 60.758 61.300 0.250 0.000 1.149 315 I CB 1.538 39.532 38.000 -0.011 0.000 1.315 315 I HN -0.105 nan 8.210 nan 0.000 0.446 316 I N 5.124 125.897 120.570 0.337 0.000 2.441 316 I HA 0.596 4.766 4.170 -0.001 0.000 0.295 316 I C 0.076 176.499 176.117 0.511 0.000 0.994 316 I CA -0.576 60.874 61.300 0.250 0.000 1.144 316 I CB 1.931 39.797 38.000 -0.223 0.000 1.314 316 I HN 0.601 nan 8.210 nan 0.000 0.445 317 A N 4.635 127.767 122.820 0.520 0.000 2.317 317 A HA 0.810 5.129 4.320 -0.001 0.000 0.327 317 A C -0.264 177.444 177.584 0.208 0.000 1.178 317 A CA -0.402 51.824 52.037 0.316 0.000 0.817 317 A CB 1.122 20.094 19.000 -0.047 0.000 1.189 317 A HN 0.738 nan 8.150 nan 0.000 0.489 318 S N 0.457 116.317 115.700 0.266 0.000 2.599 318 S HA 0.931 5.400 4.470 -0.001 0.000 0.287 318 S C -0.555 174.083 174.600 0.064 0.000 1.105 318 S CA -0.116 58.203 58.200 0.199 0.000 0.899 318 S CB 1.897 65.352 63.200 0.426 0.000 1.100 318 S HN 2.268 nan 8.310 nan 0.000 0.482 319 A N 0.393 123.119 122.820 -0.157 0.000 2.574 319 A HA 0.949 5.268 4.320 -0.001 0.000 0.297 319 A C -0.499 176.889 177.584 -0.327 0.000 1.062 319 A CA -0.436 51.478 52.037 -0.205 0.000 0.686 319 A CB 1.098 20.016 19.000 -0.136 0.000 1.285 319 A HN 1.881 nan 8.150 nan 0.000 0.403 320 A N 1.009 123.670 122.820 -0.264 0.000 2.437 320 A HA 0.888 5.207 4.320 -0.001 0.000 0.292 320 A C -0.331 177.173 177.584 -0.133 0.000 1.173 320 A CA -0.657 51.245 52.037 -0.223 0.000 0.785 320 A CB 0.600 19.490 19.000 -0.183 0.000 1.351 320 A HN 0.913 nan 8.150 nan 0.000 0.431 321 L N -0.874 120.266 121.223 -0.138 0.000 2.642 321 L HA 0.293 4.632 4.340 -0.001 0.000 0.229 321 L C 1.817 178.640 176.870 -0.078 0.000 1.179 321 L CA -0.272 54.483 54.840 -0.143 0.000 0.834 321 L CB 0.060 41.974 42.059 -0.240 0.000 1.515 321 L HN 1.013 nan 8.230 nan 0.000 0.512 322 E N 0.558 120.716 120.200 -0.071 0.000 2.169 322 E HA -0.248 4.101 4.350 -0.001 0.000 0.202 322 E C 1.511 178.104 176.600 -0.011 0.000 1.016 322 E CA 1.799 58.180 56.400 -0.032 0.000 0.817 322 E CB -0.024 29.663 29.700 -0.023 0.000 0.736 322 E HN 0.455 nan 8.360 nan 0.000 0.462 323 N N -0.015 118.679 118.700 -0.010 0.000 2.467 323 N HA -0.060 4.680 4.740 -0.001 0.000 0.184 323 N C 0.778 176.299 175.510 0.018 0.000 1.106 323 N CA 1.076 54.130 53.050 0.007 0.000 0.892 323 N CB 0.204 38.697 38.487 0.011 0.000 0.969 323 N HN 0.332 nan 8.380 nan 0.000 0.454 324 D N 0.107 120.520 120.400 0.022 0.000 3.208 324 D HA 0.063 4.703 4.640 -0.001 0.000 0.281 324 D C 0.127 176.459 176.300 0.053 0.000 1.328 324 D CA 0.654 54.685 54.000 0.051 0.000 1.102 324 D CB 0.448 41.304 40.800 0.093 0.000 1.267 324 D HN -0.128 nan 8.370 nan 0.000 0.405 325 K N 0.119 120.544 120.400 0.042 0.000 3.500 325 K HA -0.137 4.183 4.320 -0.001 0.000 0.313 325 K C 0.095 176.741 176.600 0.076 0.000 1.338 325 K CA 1.112 57.429 56.287 0.049 0.000 0.963 325 K CB -2.421 30.112 32.500 0.054 0.000 1.267 325 K HN 0.515 nan 8.250 nan 0.000 0.448 326 T N -1.231 113.375 114.554 0.086 0.000 2.912 326 T HA 0.751 5.101 4.350 -0.001 0.000 0.280 326 T C 0.268 175.020 174.700 0.085 0.000 0.989 326 T CA -0.969 61.167 62.100 0.060 0.000 0.995 326 T CB 1.822 70.703 68.868 0.021 0.000 1.077 326 T HN 0.180 nan 8.240 nan 0.000 0.531 327 I N 0.864 121.406 120.570 -0.046 0.000 2.569 327 I HA 0.490 4.660 4.170 -0.001 0.000 0.296 327 I C -0.095 175.968 176.117 -0.090 0.000 1.028 327 I CA -1.020 60.236 61.300 -0.072 0.000 1.082 327 I CB 2.152 39.957 38.000 -0.324 0.000 1.264 327 I HN 0.577 nan 8.210 nan 0.000 0.429 328 K N 6.417 126.831 120.400 0.024 0.000 2.371 328 K HA 0.700 5.020 4.320 -0.001 0.000 0.251 328 K C -1.471 175.050 176.600 -0.133 0.000 0.934 328 K CA -0.716 55.462 56.287 -0.182 0.000 0.798 328 K CB 2.729 34.998 32.500 -0.385 0.000 1.204 328 K HN 0.415 nan 8.250 nan 0.000 0.427 329 L N 2.569 123.643 121.223 -0.248 0.000 2.333 329 L HA 0.556 4.895 4.340 -0.001 0.000 0.280 329 L C -1.342 175.416 176.870 -0.186 0.000 1.004 329 L CA -0.855 53.993 54.840 0.014 0.000 0.820 329 L CB 0.781 42.978 42.059 0.230 0.000 1.247 329 L HN 0.517 nan 8.230 nan 0.000 0.416 330 W N 2.662 124.049 121.300 0.145 0.000 2.736 330 W HA 0.670 5.329 4.660 -0.001 0.000 0.335 330 W C -0.422 176.276 176.519 0.299 0.000 1.059 330 W CA -0.816 56.626 57.345 0.160 0.000 1.226 330 W CB 1.062 30.611 29.460 0.149 0.000 1.416 330 W HN 0.211 nan 8.180 nan 0.000 0.505 331 K N 1.151 121.779 120.400 0.380 0.000 2.295 331 K HA 0.832 5.152 4.320 -0.001 0.000 0.239 331 K C -0.790 175.729 176.600 -0.135 0.000 0.991 331 K CA -1.167 55.228 56.287 0.180 0.000 0.845 331 K CB 2.432 34.973 32.500 0.069 0.000 1.197 331 K HN 0.334 nan 8.250 nan 0.000 0.441 332 S N -0.318 115.150 115.700 -0.388 0.000 2.556 332 S HA 0.223 4.692 4.470 -0.001 0.000 0.271 332 S C -0.601 173.831 174.600 -0.280 0.000 1.135 332 S CA -0.658 57.198 58.200 -0.573 0.000 0.858 332 S CB 1.270 63.650 63.200 -1.365 0.000 1.114 332 S HN 0.620 nan 8.310 nan 0.000 0.468 333 D N 0.910 121.190 120.400 -0.199 0.000 2.262 333 D HA 0.127 4.767 4.640 -0.001 0.000 0.212 333 D C 0.787 177.053 176.300 -0.057 0.000 0.964 333 D CA 0.741 54.681 54.000 -0.101 0.000 0.875 333 D CB -0.014 40.743 40.800 -0.073 0.000 0.996 333 D HN 0.514 nan 8.370 nan 0.000 0.497 334 C N 0.000 119.264 119.300 -0.059 0.000 2.653 334 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 334 C CA 0.000 59.056 59.018 0.064 0.000 1.963 334 C CB 0.000 27.801 27.740 0.102 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568