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 1kgy_1_A DATA FIRST_RESID 27 DATA SEQUENCE AEETLMDSTT ATAELGWMVH PPSGWEEVSG YDENMNTIRT YQVcNVFESS DATA SEQUENCE QNNWLRTKFI RRRGAHRIHV EMKFSVRDcS SIPSVPGScK ETFNLYYYEA DATA SEQUENCE DFDLATKTFP NWMENPWVKV DTIAADESFS QVDLGGRVMK INTEVRSFGP DATA SEQUENCE VSRNGFYLAF QDYGGcMSLI AVRVFYRKCP R 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.552 177.584 -0.054 0.000 1.274 27 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 27 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 28 E N 0.443 120.568 120.200 -0.124 0.000 2.244 28 E HA 0.693 5.043 4.350 -0.000 0.000 0.266 28 E C -0.809 175.639 176.600 -0.253 0.000 0.914 28 E CA -0.721 55.583 56.400 -0.161 0.000 0.794 28 E CB 2.036 31.592 29.700 -0.241 0.000 1.210 28 E HN 0.260 nan 8.360 nan 0.000 0.414 29 E N 1.422 121.379 120.200 -0.404 0.000 2.165 29 E HA 0.214 4.564 4.350 -0.000 0.000 0.266 29 E C -1.077 175.327 176.600 -0.326 0.000 0.889 29 E CA -0.674 55.463 56.400 -0.438 0.000 0.756 29 E CB 1.620 30.943 29.700 -0.628 0.000 1.131 29 E HN 0.474 nan 8.360 nan 0.000 0.411 30 T N 5.167 119.632 114.554 -0.147 0.000 2.851 30 T HA 0.153 4.503 4.350 -0.000 0.000 0.298 30 T C 1.157 175.876 174.700 0.031 0.000 0.977 30 T CA -0.096 62.008 62.100 0.007 0.000 1.126 30 T CB 0.545 69.412 68.868 -0.002 0.000 0.916 30 T HN 0.499 nan 8.240 nan 0.000 0.529 31 L N 2.161 123.450 121.223 0.110 0.000 2.556 31 L HA 0.384 4.723 4.340 -0.000 0.000 0.226 31 L C 0.332 177.245 176.870 0.073 0.000 1.089 31 L CA 0.067 54.958 54.840 0.084 0.000 0.864 31 L CB 0.040 42.169 42.059 0.118 0.000 1.067 31 L HN 0.644 nan 8.230 nan 0.000 0.477 32 M N -2.977 116.698 119.600 0.126 0.000 2.346 32 M HA 0.301 4.781 4.480 -0.000 0.000 0.287 32 M C -1.060 175.357 176.300 0.195 0.000 1.100 32 M CA -0.181 55.207 55.300 0.146 0.000 0.950 32 M CB 1.303 33.989 32.600 0.142 0.000 1.815 32 M HN -0.215 nan 8.290 nan 0.000 0.497 33 D N 1.109 121.617 120.400 0.179 0.000 2.479 33 D HA 0.140 4.779 4.640 -0.000 0.000 0.221 33 D C 1.012 177.421 176.300 0.183 0.000 1.104 33 D CA 1.802 55.904 54.000 0.171 0.000 0.849 33 D CB 0.779 41.643 40.800 0.107 0.000 1.072 33 D HN 1.124 nan 8.370 nan 0.000 0.502 34 S N -1.001 114.824 115.700 0.208 0.000 2.632 34 S HA -0.338 4.132 4.470 -0.000 0.000 0.259 34 S C 1.184 175.806 174.600 0.036 0.000 1.315 34 S CA 2.298 60.585 58.200 0.146 0.000 1.535 34 S CB -2.779 60.538 63.200 0.196 0.000 1.985 34 S HN 0.391 nan 8.310 nan 0.000 0.699 35 T N -1.049 113.537 114.554 0.054 0.000 3.268 35 T HA 0.602 4.952 4.350 -0.000 0.000 0.244 35 T C 0.816 175.524 174.700 0.015 0.000 0.915 35 T CA 0.428 62.539 62.100 0.018 0.000 0.935 35 T CB -0.082 68.806 68.868 0.032 0.000 1.110 35 T HN 1.101 nan 8.240 nan 0.000 0.573 36 T N -4.143 110.421 114.554 0.016 0.000 3.252 36 T HA 0.516 4.866 4.350 -0.000 0.000 0.295 36 T C 1.953 176.658 174.700 0.008 0.000 0.897 36 T CA 0.276 62.385 62.100 0.015 0.000 0.905 36 T CB -0.276 68.610 68.868 0.030 0.000 1.202 36 T HN 0.309 nan 8.240 nan 0.000 0.592 37 A N 3.050 125.868 122.820 -0.002 0.000 1.849 37 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 37 A C 2.293 179.864 177.584 -0.021 0.000 1.202 37 A CA 3.755 55.785 52.037 -0.011 0.000 0.629 37 A CB -1.687 17.285 19.000 -0.045 0.000 0.834 37 A HN 1.715 nan 8.150 nan 0.000 0.447 38 T N -5.984 108.545 114.554 -0.043 0.000 7.578 38 T HA 0.013 4.363 4.350 -0.000 0.000 0.299 38 T C 0.271 174.943 174.700 -0.046 0.000 2.097 38 T CA 1.861 63.935 62.100 -0.043 0.000 3.248 38 T CB -2.331 66.524 68.868 -0.023 0.000 2.014 38 T HN 2.410 nan 8.240 nan 0.000 1.198 39 A N 0.265 123.055 122.820 -0.050 0.000 2.599 39 A HA 0.653 4.973 4.320 -0.000 0.000 0.290 39 A C -0.404 177.144 177.584 -0.061 0.000 1.101 39 A CA -0.417 51.593 52.037 -0.045 0.000 0.674 39 A CB 0.909 19.900 19.000 -0.015 0.000 1.277 39 A HN 0.769 nan 8.150 nan 0.000 0.419 40 E N 0.802 120.970 120.200 -0.053 0.000 2.534 40 E HA -0.025 4.325 4.350 -0.000 0.000 0.264 40 E C 0.209 176.793 176.600 -0.025 0.000 0.981 40 E CA 0.035 56.399 56.400 -0.061 0.000 0.948 40 E CB 0.310 30.003 29.700 -0.011 0.000 0.934 40 E HN 0.580 nan 8.360 nan 0.000 0.459 41 L N 1.643 122.821 121.223 -0.075 0.000 2.179 41 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 41 L C 1.582 178.588 176.870 0.226 0.000 1.096 41 L CA 1.050 55.872 54.840 -0.030 0.000 0.779 41 L CB -0.443 41.327 42.059 -0.482 0.000 0.922 41 L HN 0.944 nan 8.230 nan 0.000 0.443 42 G N -1.556 107.398 108.800 0.257 0.000 2.137 42 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.237 42 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.237 42 G C -0.329 174.874 174.900 0.506 0.000 1.002 42 G CA -0.462 44.838 45.100 0.333 0.000 0.702 42 G HN 0.108 nan 8.290 nan 0.000 0.515 43 W N -0.297 121.155 121.300 0.253 0.000 2.170 43 W HA 0.735 5.395 4.660 -0.000 0.000 0.336 43 W C 0.658 177.258 176.519 0.135 0.000 1.283 43 W CA -1.299 56.132 57.345 0.143 0.000 1.224 43 W CB 0.397 29.796 29.460 -0.102 0.000 1.132 43 W HN 0.193 nan 8.180 nan 0.000 0.571 44 M N 2.852 122.670 119.600 0.364 0.000 2.211 44 M HA 0.390 4.870 4.480 -0.000 0.000 0.356 44 M C -1.065 175.366 176.300 0.218 0.000 1.216 44 M CA -0.010 55.481 55.300 0.319 0.000 1.134 44 M CB 0.635 33.501 32.600 0.444 0.000 1.564 44 M HN 0.077 nan 8.290 nan 0.000 0.463 45 V N 6.054 126.049 119.914 0.136 0.000 2.378 45 V HA 0.221 4.341 4.120 -0.000 0.000 0.288 45 V C 0.444 176.468 176.094 -0.115 0.000 1.016 45 V CA -0.622 61.720 62.300 0.071 0.000 0.840 45 V CB 0.678 32.598 31.823 0.162 0.000 0.994 45 V HN 1.024 nan 8.190 nan 0.000 0.431 46 H N 7.326 126.104 119.070 -0.487 0.000 2.393 46 H HA 0.047 4.603 4.556 -0.000 0.000 0.300 46 H C -1.756 173.342 175.328 -0.383 0.000 1.043 46 H CA 1.308 56.827 56.048 -0.882 0.000 1.205 46 H CB -0.512 28.508 29.762 -1.237 0.000 1.411 46 H HN 0.438 nan 8.280 nan 0.000 0.560 47 P HA 0.084 nan 4.420 nan 0.000 0.276 47 P C -2.286 174.930 177.300 -0.140 0.000 1.264 47 P CA -0.858 62.038 63.100 -0.340 0.000 0.769 47 P CB 1.230 32.826 31.700 -0.174 0.000 0.840 48 P HA -0.161 nan 4.420 nan 0.000 0.223 48 P C 0.772 178.070 177.300 -0.004 0.000 1.144 48 P CA 1.352 64.434 63.100 -0.030 0.000 0.783 48 P CB -0.136 31.547 31.700 -0.029 0.000 0.771 49 S N -2.468 113.213 115.700 -0.031 0.000 2.710 49 S HA 0.302 4.772 4.470 -0.000 0.000 0.224 49 S C 1.217 175.794 174.600 -0.038 0.000 0.948 49 S CA 0.064 58.252 58.200 -0.021 0.000 0.949 49 S CB -0.647 62.538 63.200 -0.024 0.000 0.778 49 S HN 0.134 nan 8.310 nan 0.000 0.498 50 G N 0.803 109.592 108.800 -0.019 0.000 3.198 50 G HA2 0.439 4.399 3.960 -0.000 0.000 0.203 50 G HA3 0.439 4.399 3.960 -0.000 0.000 0.203 50 G C -0.811 174.059 174.900 -0.051 0.000 1.950 50 G CA -1.085 43.977 45.100 -0.063 0.000 0.798 50 G HN 0.495 nan 8.290 nan 0.000 0.720 51 W N 2.392 123.705 121.300 0.021 0.000 2.223 51 W HA 0.430 5.090 4.660 -0.000 0.000 0.334 51 W C 0.587 177.198 176.519 0.153 0.000 1.334 51 W CA 0.021 57.412 57.345 0.077 0.000 1.246 51 W CB 0.253 29.750 29.460 0.062 0.000 1.184 51 W HN 0.465 nan 8.180 nan 0.000 0.563 52 E N 1.576 121.998 120.200 0.370 0.000 2.256 52 E HA 0.275 4.625 4.350 -0.000 0.000 0.268 52 E C -1.099 175.577 176.600 0.126 0.000 0.877 52 E CA -1.060 55.487 56.400 0.244 0.000 0.757 52 E CB 1.615 31.374 29.700 0.098 0.000 1.183 52 E HN 0.501 nan 8.360 nan 0.000 0.418 53 E N 2.724 122.880 120.200 -0.074 0.000 2.366 53 E HA 0.230 4.580 4.350 -0.000 0.000 0.266 53 E C -1.132 175.281 176.600 -0.312 0.000 1.015 53 E CA -0.324 55.727 56.400 -0.582 0.000 0.906 53 E CB 0.919 30.206 29.700 -0.689 0.000 0.979 53 E HN 0.393 nan 8.360 nan 0.000 0.443 54 V N 3.451 123.170 119.914 -0.325 0.000 2.851 54 V HA 0.171 4.291 4.120 -0.000 0.000 0.307 54 V C -0.368 175.586 176.094 -0.233 0.000 1.129 54 V CA -1.014 61.162 62.300 -0.207 0.000 0.932 54 V CB 2.267 34.016 31.823 -0.123 0.000 1.024 54 V HN 0.705 nan 8.190 nan 0.000 0.426 55 S N 1.852 117.422 115.700 -0.217 0.000 2.576 55 S HA 0.713 5.183 4.470 -0.000 0.000 0.276 55 S C 0.473 174.883 174.600 -0.317 0.000 1.339 55 S CA 0.413 58.454 58.200 -0.264 0.000 1.039 55 S CB 1.282 64.329 63.200 -0.255 0.000 0.902 55 S HN 1.234 nan 8.310 nan 0.000 0.516 56 G N 0.522 109.078 108.800 -0.407 0.000 2.782 56 G HA2 0.674 4.634 3.960 -0.000 0.000 0.304 56 G HA3 0.674 4.634 3.960 -0.000 0.000 0.304 56 G C -1.913 172.587 174.900 -0.667 0.000 1.315 56 G CA -0.613 44.204 45.100 -0.471 0.000 0.791 56 G HN 0.561 nan 8.290 nan 0.000 0.519 57 Y N -1.382 118.885 120.300 -0.055 0.000 2.876 57 Y HA 0.748 5.298 4.550 -0.000 0.000 0.318 57 Y C 0.223 176.095 175.900 -0.047 0.000 1.275 57 Y CA -0.720 57.351 58.100 -0.049 0.000 1.144 57 Y CB 1.838 40.270 38.460 -0.048 0.000 1.376 57 Y HN 0.545 nan 8.280 nan 0.000 0.589 58 D N -1.090 119.400 120.400 0.150 0.000 3.225 58 D HA 0.194 4.834 4.640 -0.000 0.000 0.294 58 D C 0.646 176.971 176.300 0.042 0.000 1.306 58 D CA -0.196 53.842 54.000 0.063 0.000 1.019 58 D CB 1.066 41.889 40.800 0.039 0.000 1.344 58 D HN 0.499 nan 8.370 nan 0.000 0.615 59 E N 0.037 120.249 120.200 0.020 0.000 2.048 59 E HA -0.115 4.234 4.350 -0.000 0.000 0.202 59 E C 0.732 177.332 176.600 0.000 0.000 1.021 59 E CA 1.489 57.892 56.400 0.004 0.000 0.825 59 E CB -0.120 29.582 29.700 0.003 0.000 0.756 59 E HN 0.257 nan 8.360 nan 0.000 0.454 60 N N 0.655 119.361 118.700 0.010 0.000 2.466 60 N HA 0.038 4.778 4.740 -0.000 0.000 0.251 60 N C -0.322 175.197 175.510 0.015 0.000 1.164 60 N CA 0.056 53.108 53.050 0.004 0.000 0.888 60 N CB 0.614 39.104 38.487 0.005 0.000 1.177 60 N HN 0.092 nan 8.380 nan 0.000 0.498 61 M N 0.350 119.962 119.600 0.020 0.000 2.545 61 M HA -0.217 4.263 4.480 -0.000 0.000 0.192 61 M C -0.471 175.919 176.300 0.151 0.000 0.512 61 M CA 0.692 56.013 55.300 0.036 0.000 0.508 61 M CB -2.385 30.165 32.600 -0.084 0.000 1.844 61 M HN 0.366 nan 8.290 nan 0.000 0.756 62 N N 0.111 118.889 118.700 0.129 0.000 2.422 62 N HA 0.255 4.995 4.740 -0.000 0.000 0.264 62 N C -0.470 175.098 175.510 0.096 0.000 1.063 62 N CA -0.166 52.941 53.050 0.095 0.000 0.959 62 N CB 0.462 38.976 38.487 0.045 0.000 1.087 62 N HN 0.089 nan 8.380 nan 0.000 0.483 63 T N 3.467 118.057 114.554 0.061 0.000 2.829 63 T HA 0.252 4.602 4.350 -0.000 0.000 0.293 63 T C 0.709 175.342 174.700 -0.111 0.000 0.970 63 T CA -0.103 61.944 62.100 -0.089 0.000 1.168 63 T CB -0.394 68.421 68.868 -0.089 0.000 0.911 63 T HN 0.618 nan 8.240 nan 0.000 0.535 64 I N 0.006 120.473 120.570 -0.172 0.000 3.042 64 I HA 0.711 4.881 4.170 -0.000 0.000 0.310 64 I C -0.446 175.555 176.117 -0.193 0.000 1.117 64 I CA -1.665 59.550 61.300 -0.141 0.000 1.003 64 I CB 1.876 39.819 38.000 -0.094 0.000 1.228 64 I HN 0.122 nan 8.210 nan 0.000 0.443 65 R N 2.569 122.953 120.500 -0.193 0.000 2.265 65 R HA 0.521 4.861 4.340 -0.000 0.000 0.314 65 R C -0.415 175.699 176.300 -0.310 0.000 1.053 65 R CA -0.108 55.825 56.100 -0.278 0.000 0.931 65 R CB 1.171 31.294 30.300 -0.296 0.000 1.024 65 R HN 0.964 nan 8.270 nan 0.000 0.457 66 T N -0.407 113.931 114.554 -0.360 0.000 2.864 66 T HA 0.610 4.960 4.350 -0.000 0.000 0.299 66 T C -0.914 173.561 174.700 -0.375 0.000 1.166 66 T CA -0.691 61.243 62.100 -0.275 0.000 1.007 66 T CB 1.376 70.162 68.868 -0.136 0.000 1.219 66 T HN 0.366 nan 8.240 nan 0.000 0.506 67 Y N 0.598 120.849 120.300 -0.082 0.000 2.562 67 Y HA 0.677 5.227 4.550 -0.000 0.000 0.343 67 Y C 0.295 176.334 175.900 0.233 0.000 1.025 67 Y CA -0.645 57.506 58.100 0.085 0.000 1.082 67 Y CB 2.295 40.833 38.460 0.131 0.000 1.264 67 Y HN 0.955 nan 8.280 nan 0.000 0.478 68 Q N -0.141 119.893 119.800 0.390 0.000 2.534 68 Q HA 0.884 5.224 4.340 -0.000 0.000 0.290 68 Q C -2.301 173.571 176.000 -0.212 0.000 0.991 68 Q CA -1.168 54.696 55.803 0.101 0.000 0.783 68 Q CB 2.728 31.486 28.738 0.033 0.000 1.470 68 Q HN 0.427 nan 8.270 nan 0.000 0.406 69 V N 0.050 119.667 119.914 -0.494 0.000 2.932 69 V HA 0.545 4.665 4.120 -0.000 0.000 0.307 69 V C -1.236 174.623 176.094 -0.393 0.000 1.147 69 V CA -0.698 61.240 62.300 -0.602 0.000 0.951 69 V CB 2.020 33.150 31.823 -1.156 0.000 1.031 69 V HN 1.037 nan 8.190 nan 0.000 0.426 70 c N 3.650 122.063 118.600 -0.311 0.000 2.945 70 c HA 0.303 4.873 4.570 -0.000 0.000 0.216 70 c C 0.502 174.374 174.090 -0.364 0.000 1.319 70 c CA -0.547 55.630 56.329 -0.253 0.000 1.036 70 c CB -1.096 41.333 42.510 -0.135 0.000 1.871 70 c HN 0.976 nan 8.230 nan 0.000 0.660 71 N N 0.903 119.345 118.700 -0.430 0.000 2.843 71 N HA 0.065 4.805 4.740 -0.000 0.000 0.284 71 N C 1.385 176.520 175.510 -0.625 0.000 1.274 71 N CA -0.214 52.456 53.050 -0.633 0.000 1.045 71 N CB 0.718 38.961 38.487 -0.407 0.000 1.370 71 N HN 0.486 nan 8.380 nan 0.000 0.525 72 V N 0.218 119.789 119.914 -0.572 0.000 2.490 72 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 72 V C 1.525 177.482 176.094 -0.228 0.000 1.061 72 V CA 1.658 63.776 62.300 -0.304 0.000 1.064 72 V CB -0.604 31.133 31.823 -0.142 0.000 0.670 72 V HN 0.548 nan 8.190 nan 0.000 0.461 73 F N -0.005 119.930 119.950 -0.026 0.000 2.754 73 F HA 0.388 4.915 4.527 -0.000 0.000 0.297 73 F C 0.892 176.684 175.800 -0.014 0.000 1.122 73 F CA -0.753 57.236 58.000 -0.018 0.000 1.400 73 F CB -0.591 38.397 39.000 -0.019 0.000 1.117 73 F HN 0.129 nan 8.300 nan 0.000 0.587 74 E N 0.911 120.996 120.200 -0.192 0.000 2.250 74 E HA 0.482 4.832 4.350 -0.000 0.000 0.265 74 E C -0.232 176.336 176.600 -0.055 0.000 1.033 74 E CA -0.678 55.698 56.400 -0.039 0.000 0.888 74 E CB 1.554 31.198 29.700 -0.095 0.000 1.151 74 E HN 0.258 nan 8.360 nan 0.000 0.412 75 S N -0.133 115.561 115.700 -0.009 0.000 2.689 75 S HA 0.450 4.920 4.470 -0.000 0.000 0.306 75 S C -0.101 174.501 174.600 0.003 0.000 1.104 75 S CA -0.590 57.608 58.200 -0.003 0.000 0.973 75 S CB 1.684 64.893 63.200 0.014 0.000 1.121 75 S HN 0.535 nan 8.310 nan 0.000 0.523 76 S N 1.030 116.739 115.700 0.015 0.000 3.477 76 S HA -0.114 4.356 4.470 -0.000 0.000 0.426 76 S C -0.721 173.902 174.600 0.038 0.000 0.874 76 S CA 0.042 58.261 58.200 0.032 0.000 1.341 76 S CB -1.232 61.986 63.200 0.031 0.000 0.917 76 S HN 0.689 nan 8.310 nan 0.000 0.607 77 Q N 2.246 122.076 119.800 0.050 0.000 2.257 77 Q HA 0.548 4.888 4.340 -0.000 0.000 0.255 77 Q C 0.165 176.243 176.000 0.130 0.000 0.920 77 Q CA -0.390 55.444 55.803 0.053 0.000 0.927 77 Q CB 1.465 30.207 28.738 0.007 0.000 1.229 77 Q HN 0.640 nan 8.270 nan 0.000 0.433 78 N N 2.661 121.448 118.700 0.144 0.000 2.751 78 N HA 0.108 4.848 4.740 -0.000 0.000 0.234 78 N C -1.622 174.074 175.510 0.310 0.000 1.403 78 N CA -0.145 53.054 53.050 0.248 0.000 0.747 78 N CB 0.430 39.099 38.487 0.305 0.000 1.326 78 N HN 0.330 nan 8.380 nan 0.000 0.532 79 N N 1.267 120.092 118.700 0.208 0.000 2.438 79 N HA 0.316 5.055 4.740 -0.000 0.000 0.282 79 N C -1.010 174.763 175.510 0.438 0.000 1.037 79 N CA -0.019 53.206 53.050 0.292 0.000 0.942 79 N CB 0.912 39.437 38.487 0.064 0.000 1.136 79 N HN 0.312 nan 8.380 nan 0.000 0.481 80 W N 1.635 123.098 121.300 0.273 0.000 2.632 80 W HA 0.460 5.120 4.660 -0.000 0.000 0.328 80 W C -0.349 176.173 176.519 0.004 0.000 1.044 80 W CA -0.720 56.716 57.345 0.151 0.000 1.225 80 W CB 1.017 30.544 29.460 0.111 0.000 1.396 80 W HN 0.223 nan 8.180 nan 0.000 0.499 81 L N 4.776 125.949 121.223 -0.082 0.000 2.316 81 L HA 0.544 4.884 4.340 -0.000 0.000 0.280 81 L C -0.433 176.434 176.870 -0.004 0.000 1.006 81 L CA -1.140 53.528 54.840 -0.286 0.000 0.836 81 L CB 0.912 42.322 42.059 -1.082 0.000 1.221 81 L HN 0.478 nan 8.230 nan 0.000 0.418 82 R N 3.156 123.747 120.500 0.152 0.000 2.343 82 R HA 0.557 4.897 4.340 -0.000 0.000 0.320 82 R C -0.372 175.932 176.300 0.007 0.000 0.956 82 R CA -0.217 55.977 56.100 0.157 0.000 0.836 82 R CB 1.028 31.552 30.300 0.373 0.000 1.151 82 R HN 0.824 nan 8.270 nan 0.000 0.450 83 T N 1.107 115.480 114.554 -0.302 0.000 2.813 83 T HA 0.193 4.543 4.350 -0.000 0.000 0.297 83 T C 0.372 174.955 174.700 -0.195 0.000 1.036 83 T CA -0.504 61.056 62.100 -0.900 0.000 1.044 83 T CB 0.967 69.229 68.868 -1.010 0.000 0.993 83 T HN 0.504 nan 8.240 nan 0.000 0.535 84 K N 0.002 120.293 120.400 -0.181 0.000 2.136 84 K HA 0.252 4.572 4.320 -0.000 0.000 0.237 84 K C 0.042 176.555 176.600 -0.144 0.000 1.048 84 K CA -0.588 55.747 56.287 0.080 0.000 0.880 84 K CB 0.142 32.743 32.500 0.169 0.000 1.105 84 K HN 0.584 nan 8.250 nan 0.000 0.507 85 F N 1.819 121.502 119.950 -0.445 0.000 2.578 85 F HA 0.091 4.617 4.527 -0.000 0.000 0.381 85 F C -0.076 175.430 175.800 -0.489 0.000 1.069 85 F CA 0.224 57.752 58.000 -0.786 0.000 1.231 85 F CB 0.120 38.796 39.000 -0.541 0.000 1.086 85 F HN 0.176 nan 8.300 nan 0.000 0.564 86 I N 7.271 127.154 120.570 -1.146 0.000 2.378 86 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 86 I C -0.165 175.211 176.117 -1.234 0.000 0.992 86 I CA -0.900 59.832 61.300 -0.946 0.000 1.154 86 I CB 1.539 38.962 38.000 -0.961 0.000 1.315 86 I HN 0.486 nan 8.210 nan 0.000 0.448 87 R N 4.452 124.575 120.500 -0.628 0.000 2.438 87 R HA 0.228 4.568 4.340 -0.000 0.000 0.287 87 R C 1.141 177.258 176.300 -0.305 0.000 1.077 87 R CA -0.440 55.419 56.100 -0.402 0.000 1.034 87 R CB 1.020 31.267 30.300 -0.088 0.000 0.993 87 R HN 0.557 nan 8.270 nan 0.000 0.459 88 R N 2.137 122.517 120.500 -0.200 0.000 2.235 88 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 88 R C 0.043 176.342 176.300 -0.001 0.000 1.059 88 R CA 0.638 56.723 56.100 -0.025 0.000 0.997 88 R CB 0.099 30.395 30.300 -0.008 0.000 0.884 88 R HN 0.582 nan 8.270 nan 0.000 0.462 89 R N -0.649 119.849 120.500 -0.003 0.000 3.314 89 R HA -0.197 4.143 4.340 -0.000 0.000 0.243 89 R C 0.491 176.780 176.300 -0.020 0.000 0.954 89 R CA 0.490 56.615 56.100 0.041 0.000 0.645 89 R CB -2.174 28.210 30.300 0.141 0.000 1.022 89 R HN 0.627 nan 8.270 nan 0.000 0.468 90 G N -1.603 107.118 108.800 -0.132 0.000 2.225 90 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.264 90 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.264 90 G C 0.074 174.657 174.900 -0.528 0.000 1.060 90 G CA 0.119 45.061 45.100 -0.263 0.000 0.833 90 G HN 0.786 nan 8.290 nan 0.000 0.498 91 A N -1.192 121.295 122.820 -0.555 0.000 2.325 91 A HA 0.862 5.182 4.320 -0.000 0.000 0.333 91 A C 0.557 177.790 177.584 -0.585 0.000 1.155 91 A CA 0.173 51.774 52.037 -0.727 0.000 0.814 91 A CB 0.827 19.492 19.000 -0.559 0.000 1.206 91 A HN 0.491 nan 8.150 nan 0.000 0.482 92 H N 0.202 119.116 119.070 -0.261 0.000 2.460 92 H HA 0.262 4.817 4.556 -0.000 0.000 0.297 92 H C 0.771 175.979 175.328 -0.200 0.000 1.023 92 H CA 0.659 56.600 56.048 -0.178 0.000 1.321 92 H CB 0.355 30.036 29.762 -0.136 0.000 1.455 92 H HN 0.549 nan 8.280 nan 0.000 0.539 93 R N 1.205 121.661 120.500 -0.072 0.000 2.360 93 R HA 0.332 4.672 4.340 -0.000 0.000 0.318 93 R C -1.431 174.719 176.300 -0.250 0.000 0.950 93 R CA -0.748 55.245 56.100 -0.180 0.000 0.837 93 R CB 0.435 30.695 30.300 -0.066 0.000 1.165 93 R HN -0.021 nan 8.270 nan 0.000 0.458 94 I N 3.555 123.731 120.570 -0.658 0.000 2.428 94 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 94 I C -0.100 175.522 176.117 -0.825 0.000 1.019 94 I CA -0.179 60.652 61.300 -0.782 0.000 1.351 94 I CB 1.114 38.204 38.000 -1.518 0.000 1.412 94 I HN 0.537 nan 8.210 nan 0.000 0.513 95 H N 3.837 122.474 119.070 -0.722 0.000 2.495 95 H HA 0.686 5.242 4.556 -0.000 0.000 0.348 95 H C -0.863 174.077 175.328 -0.647 0.000 1.113 95 H CA -0.748 54.820 56.048 -0.800 0.000 1.195 95 H CB 1.750 30.730 29.762 -1.304 0.000 1.521 95 H HN 0.328 nan 8.280 nan 0.000 0.509 96 V N 1.080 120.848 119.914 -0.242 0.000 2.407 96 V HA 0.440 4.559 4.120 -0.000 0.000 0.291 96 V C -0.093 176.088 176.094 0.145 0.000 1.018 96 V CA -0.871 61.443 62.300 0.023 0.000 0.842 96 V CB 1.589 33.490 31.823 0.130 0.000 0.996 96 V HN 0.812 nan 8.190 nan 0.000 0.426 97 E N 5.213 125.573 120.200 0.268 0.000 2.134 97 E HA 0.608 4.958 4.350 -0.000 0.000 0.278 97 E C -0.995 175.804 176.600 0.332 0.000 0.959 97 E CA -0.685 55.910 56.400 0.326 0.000 0.783 97 E CB 1.463 31.410 29.700 0.412 0.000 1.095 97 E HN 0.843 nan 8.360 nan 0.000 0.399 98 M N 3.682 123.495 119.600 0.355 0.000 2.364 98 M HA 0.383 4.862 4.480 -0.000 0.000 0.334 98 M C -0.593 175.991 176.300 0.473 0.000 1.107 98 M CA -0.508 55.035 55.300 0.405 0.000 0.988 98 M CB 1.980 34.849 32.600 0.449 0.000 1.673 98 M HN 0.103 nan 8.290 nan 0.000 0.441 99 K N 4.109 124.753 120.400 0.407 0.000 2.483 99 K HA 0.636 4.956 4.320 -0.000 0.000 0.256 99 K C -1.502 175.326 176.600 0.379 0.000 0.961 99 K CA -0.339 56.142 56.287 0.323 0.000 0.873 99 K CB 1.373 33.976 32.500 0.171 0.000 1.107 99 K HN 0.612 nan 8.250 nan 0.000 0.432 100 F N -1.018 119.001 119.950 0.114 0.000 2.643 100 F HA 0.660 5.187 4.527 -0.000 0.000 0.314 100 F C -0.620 175.253 175.800 0.121 0.000 1.096 100 F CA -1.119 56.940 58.000 0.099 0.000 0.953 100 F CB 1.490 40.552 39.000 0.103 0.000 1.345 100 F HN 0.296 nan 8.300 nan 0.000 0.468 101 S N 0.734 116.520 115.700 0.143 0.000 2.542 101 S HA 0.867 5.337 4.470 -0.000 0.000 0.293 101 S C -1.570 173.218 174.600 0.314 0.000 1.089 101 S CA -0.720 57.561 58.200 0.134 0.000 0.961 101 S CB 1.722 64.981 63.200 0.099 0.000 1.062 101 S HN 0.770 nan 8.310 nan 0.000 0.483 102 V N 2.097 122.204 119.914 0.321 0.000 2.604 102 V HA 0.613 4.733 4.120 -0.000 0.000 0.305 102 V C -0.064 176.012 176.094 -0.030 0.000 1.043 102 V CA -0.836 61.587 62.300 0.204 0.000 0.888 102 V CB 1.744 33.674 31.823 0.178 0.000 0.995 102 V HN 0.959 nan 8.190 nan 0.000 0.429 103 R N 2.294 122.687 120.500 -0.179 0.000 2.308 103 R HA 0.318 4.658 4.340 -0.000 0.000 0.305 103 R C -0.397 175.715 176.300 -0.313 0.000 1.053 103 R CA -0.223 55.572 56.100 -0.510 0.000 0.957 103 R CB 0.486 30.605 30.300 -0.301 0.000 1.022 103 R HN 0.781 nan 8.270 nan 0.000 0.461 104 D N 2.466 122.650 120.400 -0.360 0.000 2.458 104 D HA 0.005 4.644 4.640 -0.000 0.000 0.243 104 D C 0.524 176.744 176.300 -0.134 0.000 1.146 104 D CA 0.208 54.097 54.000 -0.185 0.000 0.877 104 D CB 0.678 41.380 40.800 -0.163 0.000 1.176 104 D HN 0.592 nan 8.370 nan 0.000 0.461 105 c N 1.693 120.246 118.600 -0.078 0.000 2.410 105 c HA -0.155 4.415 4.570 -0.000 0.000 0.281 105 c C 2.666 176.731 174.090 -0.041 0.000 1.318 105 c CA 0.994 57.293 56.329 -0.051 0.000 1.776 105 c CB -1.342 41.151 42.510 -0.028 0.000 1.942 105 c HN 0.778 nan 8.230 nan 0.000 0.508 106 S N 2.083 117.755 115.700 -0.046 0.000 2.368 106 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 106 S C 1.779 176.357 174.600 -0.037 0.000 1.029 106 S CA 1.622 59.802 58.200 -0.033 0.000 0.988 106 S CB -0.907 62.276 63.200 -0.030 0.000 0.838 106 S HN 0.745 nan 8.310 nan 0.000 0.462 107 S N 1.431 117.093 115.700 -0.063 0.000 2.547 107 S HA 0.163 4.633 4.470 -0.000 0.000 0.235 107 S C 0.649 175.225 174.600 -0.041 0.000 0.980 107 S CA -0.013 58.151 58.200 -0.059 0.000 0.941 107 S CB -0.959 62.178 63.200 -0.105 0.000 0.763 107 S HN 0.579 nan 8.310 nan 0.000 0.532 108 I N 2.033 122.581 120.570 -0.036 0.000 2.396 108 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 108 I C -1.459 174.663 176.117 0.007 0.000 0.999 108 I CA -2.547 58.748 61.300 -0.008 0.000 1.310 108 I CB 1.301 39.302 38.000 0.001 0.000 1.404 108 I HN -0.070 nan 8.210 nan 0.000 0.496 109 P HA -0.148 nan 4.420 nan 0.000 0.215 109 P C 0.069 177.377 177.300 0.014 0.000 1.163 109 P CA 1.150 64.254 63.100 0.008 0.000 0.894 109 P CB 0.067 31.767 31.700 0.001 0.000 0.791 110 S N -0.565 115.156 115.700 0.035 0.000 2.525 110 S HA 0.359 4.829 4.470 -0.000 0.000 0.278 110 S C 0.173 174.805 174.600 0.053 0.000 1.234 110 S CA -0.666 57.563 58.200 0.048 0.000 1.058 110 S CB 1.071 64.322 63.200 0.085 0.000 0.983 110 S HN 0.024 nan 8.310 nan 0.000 0.495 111 V N 0.156 120.093 119.914 0.037 0.000 2.592 111 V HA 0.456 4.576 4.120 -0.000 0.000 0.278 111 V C -2.483 173.628 176.094 0.029 0.000 1.087 111 V CA -1.427 60.889 62.300 0.027 0.000 1.282 111 V CB -1.420 30.411 31.823 0.013 0.000 1.543 111 V HN 0.707 nan 8.190 nan 0.000 0.606 112 P HA 0.432 nan 4.420 nan 0.000 0.291 112 P C 0.959 178.273 177.300 0.023 0.000 1.287 112 P CA 0.402 63.525 63.100 0.039 0.000 0.767 112 P CB 0.165 31.901 31.700 0.061 0.000 1.290 113 G N -1.675 107.137 108.800 0.020 0.000 2.588 113 G HA2 0.405 4.364 3.960 -0.000 0.000 0.278 113 G HA3 0.405 4.364 3.960 -0.000 0.000 0.278 113 G C 0.046 174.952 174.900 0.009 0.000 1.307 113 G CA 0.311 45.419 45.100 0.014 0.000 1.016 113 G HN 0.536 nan 8.290 nan 0.000 0.503 114 S N -2.198 113.509 115.700 0.011 0.000 4.054 114 S HA -0.353 4.116 4.470 -0.000 0.000 0.618 114 S C 1.069 175.676 174.600 0.011 0.000 2.026 114 S CA 1.789 59.997 58.200 0.014 0.000 4.205 114 S CB -1.498 61.711 63.200 0.015 0.000 0.233 114 S HN 2.610 nan 8.310 nan 0.000 0.612 115 c N 1.718 120.321 118.600 0.004 0.000 4.368 115 c HA -0.042 4.528 4.570 -0.000 0.000 0.319 115 c C 0.107 174.206 174.090 0.016 0.000 1.130 115 c CA 0.582 56.904 56.329 -0.011 0.000 2.319 115 c CB -2.205 40.293 42.510 -0.019 0.000 1.280 115 c HN 0.696 nan 8.230 nan 0.000 0.663 116 K N 2.283 122.712 120.400 0.049 0.000 2.156 116 K HA 0.461 4.781 4.320 -0.000 0.000 0.242 116 K C 0.903 177.547 176.600 0.074 0.000 1.033 116 K CA 0.953 57.299 56.287 0.100 0.000 0.878 116 K CB 0.248 32.886 32.500 0.229 0.000 1.057 116 K HN 0.804 nan 8.250 nan 0.000 0.505 117 E N -1.368 118.900 120.200 0.113 0.000 3.711 117 E HA 0.202 4.551 4.350 -0.000 0.000 0.267 117 E C -1.328 175.377 176.600 0.174 0.000 1.198 117 E CA -0.723 55.757 56.400 0.133 0.000 1.150 117 E CB 0.182 29.951 29.700 0.116 0.000 1.297 117 E HN 0.543 nan 8.360 nan 0.000 0.399 118 T N -1.242 113.409 114.554 0.162 0.000 3.047 118 T HA 0.620 4.970 4.350 -0.000 0.000 0.340 118 T C -0.781 173.928 174.700 0.015 0.000 1.421 118 T CA -0.917 61.247 62.100 0.107 0.000 1.090 118 T CB 0.851 69.804 68.868 0.142 0.000 1.292 118 T HN 0.346 nan 8.240 nan 0.000 0.480 119 F N -0.065 119.803 119.950 -0.136 0.000 2.629 119 F HA 0.819 5.346 4.527 -0.000 0.000 0.316 119 F C -0.973 174.733 175.800 -0.157 0.000 1.081 119 F CA -1.282 56.558 58.000 -0.265 0.000 0.954 119 F CB 1.337 40.236 39.000 -0.168 0.000 1.337 119 F HN 0.487 nan 8.300 nan 0.000 0.474 120 N N 1.714 120.373 118.700 -0.068 0.000 2.430 120 N HA 0.439 5.179 4.740 -0.000 0.000 0.292 120 N C -1.722 173.580 175.510 -0.348 0.000 1.051 120 N CA -0.441 52.418 53.050 -0.319 0.000 0.917 120 N CB 2.244 40.482 38.487 -0.414 0.000 1.164 120 N HN 0.725 nan 8.380 nan 0.000 0.484 121 L N 3.810 124.727 121.223 -0.510 0.000 2.276 121 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 121 L C -1.474 175.072 176.870 -0.540 0.000 1.024 121 L CA -0.408 54.150 54.840 -0.470 0.000 0.826 121 L CB -0.157 41.723 42.059 -0.298 0.000 1.211 121 L HN 0.388 nan 8.230 nan 0.000 0.422 122 Y N 4.455 124.548 120.300 -0.344 0.000 2.650 122 Y HA 0.713 5.263 4.550 -0.000 0.000 0.331 122 Y C -0.717 175.146 175.900 -0.061 0.000 1.082 122 Y CA -0.544 57.452 58.100 -0.174 0.000 1.171 122 Y CB 1.644 40.068 38.460 -0.061 0.000 1.326 122 Y HN 0.573 nan 8.280 nan 0.000 0.513 123 Y N -0.913 119.505 120.300 0.197 0.000 2.552 123 Y HA 0.660 5.210 4.550 -0.000 0.000 0.337 123 Y C -2.389 173.644 175.900 0.222 0.000 1.094 123 Y CA -2.072 56.071 58.100 0.072 0.000 1.028 123 Y CB 1.152 39.076 38.460 -0.895 0.000 1.321 123 Y HN 0.582 nan 8.280 nan 0.000 0.456 124 Y N 2.452 122.843 120.300 0.152 0.000 2.406 124 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 124 Y C -0.660 175.312 175.900 0.120 0.000 0.975 124 Y CA -0.971 56.951 58.100 -0.297 0.000 1.056 124 Y CB 1.877 39.575 38.460 -1.271 0.000 1.210 124 Y HN 0.880 nan 8.280 nan 0.000 0.448 125 E N 3.275 123.281 120.200 -0.323 0.000 2.292 125 E HA 0.840 5.190 4.350 -0.000 0.000 0.258 125 E C -1.154 175.292 176.600 -0.258 0.000 1.115 125 E CA -0.832 55.505 56.400 -0.105 0.000 0.929 125 E CB 1.531 31.203 29.700 -0.046 0.000 1.161 125 E HN 0.748 nan 8.360 nan 0.000 0.453 126 A N 0.794 123.630 122.820 0.025 0.000 2.592 126 A HA 0.120 4.439 4.320 -0.000 0.000 0.300 126 A C -0.798 176.876 177.584 0.149 0.000 0.994 126 A CA -0.681 51.429 52.037 0.122 0.000 0.707 126 A CB 0.553 19.766 19.000 0.355 0.000 1.273 126 A HN 0.614 nan 8.150 nan 0.000 0.413 127 D N -0.059 120.315 120.400 -0.043 0.000 2.333 127 D HA 0.236 4.875 4.640 -0.000 0.000 0.208 127 D C -0.269 175.503 176.300 -0.880 0.000 0.984 127 D CA 1.610 55.338 54.000 -0.453 0.000 0.873 127 D CB 0.160 40.535 40.800 -0.709 0.000 0.935 127 D HN 0.395 nan 8.370 nan 0.000 0.521 128 F N -0.000 119.949 119.950 -0.002 0.000 2.613 128 F HA 0.181 4.708 4.527 -0.000 0.000 0.314 128 F C 1.196 176.799 175.800 -0.328 0.000 1.075 128 F CA -1.207 56.657 58.000 -0.228 0.000 0.945 128 F CB 1.311 40.228 39.000 -0.138 0.000 1.310 128 F HN -0.386 nan 8.300 nan 0.000 0.467 129 D N 1.013 121.133 120.400 -0.466 0.000 2.212 129 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 129 D C 2.017 178.431 176.300 0.191 0.000 1.004 129 D CA 3.371 57.205 54.000 -0.278 0.000 0.864 129 D CB -0.056 40.621 40.800 -0.206 0.000 1.027 129 D HN 0.720 nan 8.370 nan 0.000 0.455 130 L N -2.403 118.883 121.223 0.105 0.000 5.276 130 L HA -0.270 4.070 4.340 -0.000 0.000 0.452 130 L C 0.442 177.387 176.870 0.124 0.000 1.027 130 L CA 1.786 56.671 54.840 0.075 0.000 0.992 130 L CB -2.830 39.241 42.059 0.021 0.000 1.651 130 L HN 0.100 nan 8.230 nan 0.000 0.768 131 A N 0.736 123.708 122.820 0.253 0.000 2.488 131 A HA 0.553 4.873 4.320 -0.000 0.000 0.249 131 A C 1.006 178.685 177.584 0.159 0.000 1.083 131 A CA 0.513 52.649 52.037 0.165 0.000 0.768 131 A CB -0.178 18.736 19.000 -0.142 0.000 1.017 131 A HN 0.945 nan 8.150 nan 0.000 0.496 132 T N 0.048 114.690 114.554 0.146 0.000 2.797 132 T HA 0.419 4.769 4.350 -0.000 0.000 0.267 132 T C 0.793 175.610 174.700 0.195 0.000 0.986 132 T CA -0.359 61.833 62.100 0.153 0.000 0.999 132 T CB 0.603 69.550 68.868 0.133 0.000 1.508 132 T HN 0.492 nan 8.240 nan 0.000 0.595 133 K N 0.357 120.894 120.400 0.229 0.000 2.459 133 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 133 K C 1.596 178.463 176.600 0.445 0.000 1.030 133 K CA 1.113 57.604 56.287 0.340 0.000 1.026 133 K CB -0.023 32.622 32.500 0.242 0.000 0.809 133 K HN 0.815 nan 8.250 nan 0.000 0.504 134 T N -3.283 111.429 114.554 0.264 0.000 3.051 134 T HA 0.035 4.384 4.350 -0.000 0.000 0.254 134 T C 1.341 176.004 174.700 -0.061 0.000 0.916 134 T CA -0.466 61.755 62.100 0.202 0.000 0.894 134 T CB -0.384 68.585 68.868 0.169 0.000 1.251 134 T HN 0.032 nan 8.240 nan 0.000 0.517 135 F N 4.555 124.403 119.950 -0.171 0.000 2.000 135 F HA 0.177 4.703 4.527 -0.000 0.000 0.296 135 F C -1.960 173.537 175.800 -0.504 0.000 1.159 135 F CA 0.436 58.273 58.000 -0.271 0.000 1.183 135 F CB -1.387 37.487 39.000 -0.209 0.000 0.959 135 F HN 0.050 nan 8.300 nan 0.000 0.490 136 P HA -0.034 nan 4.420 nan 0.000 0.258 136 P C -1.064 175.377 177.300 -1.432 0.000 1.563 136 P CA 0.124 62.126 63.100 -1.831 0.000 1.241 136 P CB -0.620 30.065 31.700 -1.692 0.000 1.811 137 N N 1.966 119.968 118.700 -1.164 0.000 2.030 137 N HA -0.158 4.582 4.740 -0.000 0.000 0.292 137 N C -0.215 174.796 175.510 -0.832 0.000 1.315 137 N CA 0.794 53.355 53.050 -0.815 0.000 0.810 137 N CB 0.315 38.472 38.487 -0.550 0.000 1.048 137 N HN 0.418 nan 8.380 nan 0.000 0.492 138 W N 4.016 124.862 121.300 -0.757 0.000 1.319 138 W HA 0.177 4.837 4.660 -0.000 0.000 0.506 138 W C 0.908 176.630 176.519 -1.329 0.000 0.626 138 W CA -0.502 56.015 57.345 -1.381 0.000 2.268 138 W CB -0.688 27.762 29.460 -1.683 0.000 1.536 138 W HN 0.364 nan 8.180 nan 0.000 0.199 139 M N -1.987 117.101 119.600 -0.853 0.000 2.643 139 M HA 0.276 4.756 4.480 -0.000 0.000 0.276 139 M C 0.487 176.728 176.300 -0.099 0.000 1.200 139 M CA -0.811 54.325 55.300 -0.274 0.000 0.863 139 M CB 1.690 34.215 32.600 -0.124 0.000 1.711 139 M HN -0.086 nan 8.290 nan 0.000 0.492 140 E N 1.364 121.605 120.200 0.067 0.000 2.533 140 E HA -0.141 4.209 4.350 -0.000 0.000 0.203 140 E C 0.328 176.960 176.600 0.053 0.000 1.101 140 E CA 0.704 57.132 56.400 0.046 0.000 0.894 140 E CB 0.034 29.884 29.700 0.249 0.000 0.843 140 E HN 0.742 nan 8.360 nan 0.000 0.552 141 N N 1.367 120.055 118.700 -0.019 0.000 2.119 141 N HA -0.064 4.676 4.740 -0.000 0.000 0.190 141 N C -0.936 174.513 175.510 -0.102 0.000 1.068 141 N CA 1.372 54.387 53.050 -0.058 0.000 0.872 141 N CB -0.957 37.472 38.487 -0.097 0.000 1.053 141 N HN 0.113 nan 8.380 nan 0.000 0.447 142 P HA -0.111 nan 4.420 nan 0.000 0.218 142 P C -0.128 177.008 177.300 -0.273 0.000 1.148 142 P CA 1.015 63.929 63.100 -0.310 0.000 0.822 142 P CB -0.348 30.952 31.700 -0.667 0.000 0.784 143 W N 1.394 122.525 121.300 -0.282 0.000 2.419 143 W HA 0.282 4.942 4.660 0.000 0.000 0.312 143 W C 0.458 176.896 176.519 -0.135 0.000 1.323 143 W CA -0.438 56.775 57.345 -0.219 0.000 1.293 143 W CB 0.298 29.567 29.460 -0.317 0.000 1.324 143 W HN -0.261 nan 8.180 nan 0.000 0.512 144 V N 5.805 125.662 119.914 -0.096 0.000 2.488 144 V HA 0.215 4.335 4.120 -0.000 0.000 0.277 144 V C 0.278 176.325 176.094 -0.078 0.000 1.046 144 V CA -0.983 61.200 62.300 -0.196 0.000 0.986 144 V CB 0.699 32.217 31.823 -0.507 0.000 0.989 144 V HN 0.465 nan 8.190 nan 0.000 0.475 145 K N 5.031 125.489 120.400 0.098 0.000 2.412 145 K HA 0.257 4.577 4.320 -0.000 0.000 0.281 145 K C 0.346 176.868 176.600 -0.129 0.000 1.027 145 K CA 0.260 56.498 56.287 -0.082 0.000 0.989 145 K CB 1.366 33.810 32.500 -0.093 0.000 0.935 145 K HN 0.593 nan 8.250 nan 0.000 0.475 146 V N 2.611 122.414 119.914 -0.185 0.000 2.436 146 V HA 0.113 4.233 4.120 -0.000 0.000 0.240 146 V C 0.287 176.316 176.094 -0.108 0.000 1.040 146 V CA 1.152 63.420 62.300 -0.053 0.000 1.052 146 V CB -0.457 31.360 31.823 -0.011 0.000 0.707 146 V HN 1.027 nan 8.190 nan 0.000 0.469 147 D N -2.883 117.389 120.400 -0.213 0.000 2.807 147 D HA 0.238 4.878 4.640 -0.000 0.000 0.279 147 D C -1.207 174.920 176.300 -0.289 0.000 1.247 147 D CA -0.307 53.572 54.000 -0.200 0.000 0.749 147 D CB 1.501 42.218 40.800 -0.138 0.000 1.264 147 D HN 0.027 nan 8.370 nan 0.000 0.421 148 T N 1.694 116.104 114.554 -0.240 0.000 2.756 148 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 148 T C -0.308 174.205 174.700 -0.311 0.000 0.985 148 T CA -0.298 61.642 62.100 -0.268 0.000 0.955 148 T CB 0.234 69.018 68.868 -0.141 0.000 0.930 148 T HN 0.187 nan 8.240 nan 0.000 0.451 149 I N 3.480 123.703 120.570 -0.580 0.000 2.353 149 I HA 0.569 4.739 4.170 -0.000 0.000 0.293 149 I C 0.617 176.508 176.117 -0.377 0.000 0.992 149 I CA -0.307 60.657 61.300 -0.561 0.000 1.268 149 I CB 1.043 38.473 38.000 -0.950 0.000 1.387 149 I HN 0.697 nan 8.210 nan 0.000 0.478 150 A N 4.731 127.507 122.820 -0.075 0.000 2.269 150 A HA 0.946 5.266 4.320 -0.000 0.000 0.327 150 A C -0.519 177.230 177.584 0.276 0.000 1.112 150 A CA -0.607 51.477 52.037 0.078 0.000 0.865 150 A CB 1.004 20.043 19.000 0.065 0.000 1.227 150 A HN 0.774 nan 8.150 nan 0.000 0.498 151 A N 0.414 123.409 122.820 0.291 0.000 2.273 151 A HA 0.546 4.866 4.320 -0.000 0.000 0.315 151 A C -0.180 177.494 177.584 0.149 0.000 1.256 151 A CA -0.124 52.099 52.037 0.310 0.000 0.851 151 A CB 0.239 19.442 19.000 0.338 0.000 1.172 151 A HN 0.830 nan 8.150 nan 0.000 0.508 152 D N 1.366 121.825 120.400 0.099 0.000 2.325 152 D HA 0.149 4.788 4.640 -0.000 0.000 0.225 152 D C -0.152 176.172 176.300 0.041 0.000 1.096 152 D CA 0.341 54.379 54.000 0.063 0.000 0.844 152 D CB 0.454 41.288 40.800 0.055 0.000 0.925 152 D HN 0.289 nan 8.370 nan 0.000 0.513 153 E N -0.043 120.177 120.200 0.035 0.000 2.321 153 E HA 0.390 4.740 4.350 -0.000 0.000 0.281 153 E C -1.349 175.289 176.600 0.063 0.000 0.910 153 E CA -0.657 55.764 56.400 0.034 0.000 0.770 153 E CB 2.001 31.705 29.700 0.007 0.000 1.225 153 E HN 0.153 nan 8.360 nan 0.000 0.417 154 S N 1.636 117.383 115.700 0.078 0.000 2.750 154 S HA 0.564 5.034 4.470 -0.000 0.000 0.276 154 S C -0.287 174.345 174.600 0.053 0.000 1.165 154 S CA -0.995 57.247 58.200 0.070 0.000 1.047 154 S CB -0.036 63.168 63.200 0.006 0.000 1.056 154 S HN 0.413 nan 8.310 nan 0.000 0.481 155 F N 1.022 120.973 119.950 0.001 0.000 2.375 155 F HA 0.817 5.344 4.527 -0.000 0.000 0.313 155 F C 1.209 177.014 175.800 0.007 0.000 1.176 155 F CA -0.413 57.588 58.000 0.001 0.000 1.142 155 F CB 1.090 40.089 39.000 -0.002 0.000 1.275 155 F HN 0.558 nan 8.300 nan 0.000 0.544 156 S N -0.883 114.779 115.700 -0.063 0.000 2.733 156 S HA 0.159 4.629 4.470 -0.000 0.000 0.247 156 S C -0.388 174.245 174.600 0.056 0.000 1.043 156 S CA -0.262 57.852 58.200 -0.144 0.000 1.066 156 S CB -0.249 62.915 63.200 -0.059 0.000 1.045 156 S HN 0.786 nan 8.310 nan 0.000 0.586 157 Q N 1.957 121.951 119.800 0.323 0.000 2.263 157 Q HA 0.489 4.829 4.340 -0.000 0.000 0.266 157 Q C -0.595 175.614 176.000 0.348 0.000 1.002 157 Q CA -0.729 55.245 55.803 0.285 0.000 0.790 157 Q CB 2.045 30.869 28.738 0.144 0.000 1.272 157 Q HN 0.306 nan 8.270 nan 0.000 0.435 158 V N 0.782 120.845 119.914 0.249 0.000 2.999 158 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 158 V C -0.262 175.818 176.094 -0.023 0.000 1.084 158 V CA 0.274 62.593 62.300 0.031 0.000 1.155 158 V CB 1.224 33.077 31.823 0.050 0.000 0.975 158 V HN 0.965 nan 8.190 nan 0.000 0.490 159 D N 2.054 122.392 120.400 -0.104 0.000 2.826 159 D HA 0.312 4.952 4.640 -0.000 0.000 0.239 159 D C -0.894 175.346 176.300 -0.100 0.000 1.329 159 D CA -0.489 53.465 54.000 -0.077 0.000 0.854 159 D CB 0.148 40.915 40.800 -0.055 0.000 1.494 159 D HN 0.562 nan 8.370 nan 0.000 0.540 160 L N 2.150 123.312 121.223 -0.102 0.000 2.628 160 L HA 0.391 4.731 4.340 -0.000 0.000 0.274 160 L C 2.028 178.824 176.870 -0.124 0.000 1.209 160 L CA 1.866 56.627 54.840 -0.131 0.000 0.930 160 L CB 0.080 42.011 42.059 -0.213 0.000 1.183 160 L HN 0.712 nan 8.230 nan 0.000 0.492 161 G N 1.762 110.499 108.800 -0.106 0.000 2.383 161 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.229 161 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.229 161 G C 0.581 175.443 174.900 -0.063 0.000 1.089 161 G CA -0.015 45.035 45.100 -0.084 0.000 0.640 161 G HN 1.077 nan 8.290 nan 0.000 0.510 162 G N -1.156 107.606 108.800 -0.064 0.000 2.568 162 G HA2 0.598 4.558 3.960 -0.000 0.000 0.293 162 G HA3 0.598 4.558 3.960 -0.000 0.000 0.293 162 G C 0.484 175.351 174.900 -0.054 0.000 1.347 162 G CA 0.013 45.083 45.100 -0.050 0.000 1.039 162 G HN 1.097 nan 8.290 nan 0.000 0.523 163 R N -1.417 119.060 120.500 -0.038 0.000 3.158 163 R HA -0.174 4.165 4.340 -0.000 0.000 0.244 163 R C 1.303 177.575 176.300 -0.047 0.000 0.900 163 R CA 0.208 56.287 56.100 -0.035 0.000 0.618 163 R CB -1.926 28.353 30.300 -0.034 0.000 1.061 163 R HN 0.231 nan 8.270 nan 0.000 0.471 164 V N 0.036 119.927 119.914 -0.038 0.000 2.343 164 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 164 V C 2.353 178.426 176.094 -0.034 0.000 1.051 164 V CA 2.070 64.347 62.300 -0.038 0.000 1.036 164 V CB -0.278 31.530 31.823 -0.025 0.000 0.654 164 V HN 0.465 nan 8.190 nan 0.000 0.451 165 M N -0.450 119.137 119.600 -0.022 0.000 2.706 165 M HA -0.057 4.423 4.480 -0.000 0.000 0.251 165 M C 1.608 177.897 176.300 -0.017 0.000 1.070 165 M CA 1.125 56.416 55.300 -0.015 0.000 1.073 165 M CB -1.057 31.540 32.600 -0.004 0.000 1.449 165 M HN 0.253 nan 8.290 nan 0.000 0.531 166 K N 0.965 121.349 120.400 -0.026 0.000 2.352 166 K HA 0.200 4.520 4.320 -0.000 0.000 0.194 166 K C 0.559 177.131 176.600 -0.046 0.000 1.038 166 K CA 0.185 56.465 56.287 -0.011 0.000 1.023 166 K CB 0.032 32.532 32.500 -0.001 0.000 0.840 166 K HN 0.465 nan 8.250 nan 0.000 0.519 167 I N -0.662 119.855 120.570 -0.088 0.000 2.488 167 I HA 0.282 4.452 4.170 -0.000 0.000 0.299 167 I C -0.298 175.706 176.117 -0.189 0.000 0.984 167 I CA -0.679 60.540 61.300 -0.135 0.000 1.250 167 I CB 0.766 38.704 38.000 -0.103 0.000 1.389 167 I HN -0.172 nan 8.210 nan 0.000 0.488 168 N N 3.639 122.095 118.700 -0.407 0.000 2.492 168 N HA 0.463 5.203 4.740 -0.000 0.000 0.289 168 N C -0.837 174.526 175.510 -0.245 0.000 1.133 168 N CA -0.432 52.316 53.050 -0.503 0.000 0.961 168 N CB 1.627 39.393 38.487 -1.202 0.000 1.186 168 N HN 0.740 nan 8.380 nan 0.000 0.493 169 T N 1.264 115.816 114.554 -0.004 0.000 2.985 169 T HA 0.272 4.622 4.350 -0.000 0.000 0.315 169 T C -0.919 173.929 174.700 0.247 0.000 1.001 169 T CA -0.674 61.527 62.100 0.169 0.000 1.016 169 T CB 1.229 70.165 68.868 0.114 0.000 0.993 169 T HN 0.260 nan 8.240 nan 0.000 0.454 170 E N 2.454 122.881 120.200 0.378 0.000 2.224 170 E HA 0.512 4.862 4.350 -0.000 0.000 0.265 170 E C -0.884 175.865 176.600 0.248 0.000 0.878 170 E CA -0.640 55.942 56.400 0.302 0.000 0.759 170 E CB 2.718 32.630 29.700 0.353 0.000 1.164 170 E HN 0.323 nan 8.360 nan 0.000 0.414 171 V N 3.840 123.865 119.914 0.185 0.000 2.513 171 V HA 0.563 4.683 4.120 -0.000 0.000 0.299 171 V C 0.155 176.296 176.094 0.078 0.000 1.035 171 V CA -0.798 61.600 62.300 0.163 0.000 0.889 171 V CB 1.635 33.586 31.823 0.214 0.000 0.988 171 V HN 0.451 nan 8.190 nan 0.000 0.440 172 R N 2.153 122.658 120.500 0.009 0.000 2.855 172 R HA 0.812 5.152 4.340 -0.000 0.000 0.266 172 R C -0.763 175.375 176.300 -0.270 0.000 1.034 172 R CA -0.720 55.332 56.100 -0.080 0.000 0.944 172 R CB 2.218 32.495 30.300 -0.039 0.000 1.219 172 R HN 0.867 nan 8.270 nan 0.000 0.474 173 S N 0.012 115.505 115.700 -0.346 0.000 2.540 173 S HA 0.770 5.240 4.470 -0.000 0.000 0.275 173 S C -0.746 173.672 174.600 -0.304 0.000 1.123 173 S CA -0.909 56.918 58.200 -0.621 0.000 0.907 173 S CB 1.266 63.831 63.200 -1.058 0.000 1.081 173 S HN 0.437 nan 8.310 nan 0.000 0.476 174 F N 0.407 120.122 119.950 -0.391 0.000 2.561 174 F HA 0.926 5.453 4.527 -0.000 0.000 0.321 174 F C 0.860 176.462 175.800 -0.332 0.000 1.065 174 F CA -0.561 57.247 58.000 -0.320 0.000 0.934 174 F CB 0.148 38.922 39.000 -0.378 0.000 1.215 174 F HN 1.011 nan 8.300 nan 0.000 0.471 175 G N 1.666 110.502 108.800 0.059 0.000 3.796 175 G HA2 -0.106 3.854 3.960 -0.000 0.000 1.010 175 G HA3 -0.106 3.854 3.960 -0.000 0.000 1.010 175 G C -1.888 172.973 174.900 -0.064 0.000 1.284 175 G CA 0.033 45.145 45.100 0.020 0.000 1.421 175 G HN 0.622 nan 8.290 nan 0.000 0.847 176 P HA 0.031 nan 4.420 nan 0.000 0.215 176 P C 0.638 177.917 177.300 -0.035 0.000 1.157 176 P CA 1.394 64.490 63.100 -0.006 0.000 0.868 176 P CB -0.041 31.672 31.700 0.023 0.000 0.788 177 V N -0.795 119.103 119.914 -0.027 0.000 3.605 177 V HA -0.171 3.949 4.120 -0.000 0.000 0.507 177 V C 1.150 177.219 176.094 -0.042 0.000 0.682 177 V CA 1.136 63.410 62.300 -0.042 0.000 2.051 177 V CB -1.399 30.345 31.823 -0.132 0.000 2.472 177 V HN 0.467 nan 8.190 nan 0.000 0.509 178 S N 3.686 119.375 115.700 -0.017 0.000 2.653 178 S HA 0.266 4.736 4.470 -0.000 0.000 0.259 178 S C 0.676 175.256 174.600 -0.034 0.000 1.076 178 S CA -0.482 57.698 58.200 -0.034 0.000 1.051 178 S CB 0.484 63.677 63.200 -0.011 0.000 0.994 178 S HN 0.726 nan 8.310 nan 0.000 0.552 179 R N 2.505 122.998 120.500 -0.013 0.000 2.944 179 R HA 0.233 4.573 4.340 -0.000 0.000 0.279 179 R C 0.868 177.151 176.300 -0.028 0.000 1.048 179 R CA 0.369 56.456 56.100 -0.021 0.000 1.196 179 R CB -0.350 29.949 30.300 -0.001 0.000 1.134 179 R HN 0.487 nan 8.270 nan 0.000 0.525 180 N N -0.573 118.097 118.700 -0.050 0.000 2.149 180 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 180 N C 0.960 176.455 175.510 -0.025 0.000 1.019 180 N CA 1.214 54.241 53.050 -0.039 0.000 0.857 180 N CB 0.085 38.528 38.487 -0.073 0.000 0.997 180 N HN 0.674 nan 8.380 nan 0.000 0.426 181 G N -0.767 108.005 108.800 -0.046 0.000 2.634 181 G HA2 0.521 4.481 3.960 -0.000 0.000 0.309 181 G HA3 0.521 4.481 3.960 -0.000 0.000 0.309 181 G C -1.807 172.887 174.900 -0.342 0.000 1.299 181 G CA -0.722 44.097 45.100 -0.468 0.000 0.798 181 G HN 0.170 nan 8.290 nan 0.000 0.490 182 F N -2.612 116.947 119.950 -0.652 0.000 2.877 182 F HA 0.830 5.357 4.527 -0.000 0.000 0.319 182 F C -2.264 173.389 175.800 -0.245 0.000 1.174 182 F CA -2.091 55.777 58.000 -0.220 0.000 0.903 182 F CB 0.929 39.923 39.000 -0.010 0.000 1.357 182 F HN 0.537 nan 8.300 nan 0.000 0.472 183 Y N 1.107 121.621 120.300 0.356 0.000 2.570 183 Y HA 0.811 5.361 4.550 -0.000 0.000 0.345 183 Y C -0.516 175.692 175.900 0.514 0.000 1.014 183 Y CA -1.214 57.089 58.100 0.338 0.000 1.063 183 Y CB 2.005 40.707 38.460 0.402 0.000 1.272 183 Y HN 0.574 nan 8.280 nan 0.000 0.477 184 L N 1.366 122.867 121.223 0.463 0.000 2.286 184 L HA 1.009 5.349 4.340 -0.000 0.000 0.265 184 L C -0.731 176.122 176.870 -0.029 0.000 1.012 184 L CA -1.378 53.574 54.840 0.187 0.000 0.818 184 L CB 2.058 44.115 42.059 -0.003 0.000 1.337 184 L HN 0.749 nan 8.230 nan 0.000 0.438 185 A N 0.827 123.409 122.820 -0.397 0.000 2.540 185 A HA 0.747 5.067 4.320 -0.000 0.000 0.297 185 A C -1.701 175.547 177.584 -0.560 0.000 1.056 185 A CA -0.391 51.382 52.037 -0.440 0.000 0.700 185 A CB 1.058 19.540 19.000 -0.863 0.000 1.280 185 A HN 0.385 nan 8.150 nan 0.000 0.398 186 F N 0.871 120.626 119.950 -0.325 0.000 2.480 186 F HA 0.671 5.198 4.527 -0.000 0.000 0.329 186 F C 0.505 176.085 175.800 -0.367 0.000 1.091 186 F CA -0.350 57.462 58.000 -0.313 0.000 0.972 186 F CB 2.224 40.903 39.000 -0.534 0.000 1.150 186 F HN 0.654 nan 8.300 nan 0.000 0.467 187 Q N 2.610 122.339 119.800 -0.119 0.000 2.333 187 Q HA 0.339 4.679 4.340 -0.000 0.000 0.268 187 Q C -1.814 174.149 176.000 -0.063 0.000 1.007 187 Q CA -0.698 54.914 55.803 -0.319 0.000 0.810 187 Q CB 1.829 30.216 28.738 -0.584 0.000 1.264 187 Q HN 0.813 nan 8.270 nan 0.000 0.452 188 D N 2.716 123.139 120.400 0.038 0.000 2.185 188 D HA 0.291 4.931 4.640 -0.000 0.000 0.247 188 D C -1.514 174.673 176.300 -0.189 0.000 1.027 188 D CA -0.509 53.373 54.000 -0.196 0.000 0.861 188 D CB 0.722 41.358 40.800 -0.274 0.000 1.202 188 D HN 0.524 nan 8.370 nan 0.000 0.453 189 Y N 1.785 122.089 120.300 0.007 0.000 2.490 189 Y HA 0.561 5.111 4.550 -0.000 0.000 0.346 189 Y C 0.682 176.564 175.900 -0.031 0.000 1.023 189 Y CA -1.267 56.831 58.100 -0.004 0.000 1.142 189 Y CB 0.611 39.083 38.460 0.019 0.000 1.126 189 Y HN 0.610 nan 8.280 nan 0.000 0.647 190 G N -0.501 108.301 108.800 0.003 0.000 2.131 190 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.223 190 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.223 190 G C 0.441 175.297 174.900 -0.074 0.000 0.990 190 G CA -0.165 44.912 45.100 -0.038 0.000 0.671 190 G HN 1.120 nan 8.290 nan 0.000 0.521 191 G N -1.608 107.117 108.800 -0.125 0.000 2.532 191 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 191 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 191 G C 0.179 174.979 174.900 -0.167 0.000 1.349 191 G CA 0.112 45.149 45.100 -0.106 0.000 1.038 191 G HN 1.326 nan 8.290 nan 0.000 0.518 192 c N 1.214 119.740 118.600 -0.124 0.000 3.164 192 c HA 0.709 5.279 4.570 -0.000 0.000 0.250 192 c C 0.052 174.097 174.090 -0.075 0.000 1.151 192 c CA -0.875 55.373 56.329 -0.134 0.000 1.449 192 c CB -2.034 40.413 42.510 -0.105 0.000 1.825 192 c HN 0.688 nan 8.230 nan 0.000 0.478 193 M N 2.284 121.821 119.600 -0.105 0.000 2.775 193 M HA 0.811 5.291 4.480 -0.000 0.000 0.296 193 M C -0.616 175.700 176.300 0.025 0.000 1.248 193 M CA -0.291 55.021 55.300 0.021 0.000 0.800 193 M CB 1.920 34.565 32.600 0.075 0.000 1.765 193 M HN 0.303 nan 8.290 nan 0.000 0.472 194 S N 0.630 116.424 115.700 0.156 0.000 2.571 194 S HA 0.619 5.089 4.470 -0.000 0.000 0.284 194 S C -1.723 173.007 174.600 0.216 0.000 1.128 194 S CA -0.715 57.586 58.200 0.168 0.000 0.970 194 S CB 1.699 64.979 63.200 0.134 0.000 1.039 194 S HN 0.737 nan 8.310 nan 0.000 0.485 195 L N 7.048 128.392 121.223 0.202 0.000 2.315 195 L HA 0.539 4.879 4.340 -0.000 0.000 0.278 195 L C 0.690 177.598 176.870 0.063 0.000 1.088 195 L CA -0.017 54.872 54.840 0.082 0.000 0.899 195 L CB -0.252 41.728 42.059 -0.131 0.000 1.277 195 L HN 0.864 nan 8.230 nan 0.000 0.431 196 I N 2.975 123.603 120.570 0.096 0.000 2.252 196 I HA 0.003 4.173 4.170 -0.000 0.000 0.245 196 I C 0.958 177.094 176.117 0.032 0.000 1.102 196 I CA 0.987 62.314 61.300 0.046 0.000 1.385 196 I CB -0.155 37.877 38.000 0.052 0.000 1.064 196 I HN 0.694 nan 8.210 nan 0.000 0.414 197 A N -0.108 122.762 122.820 0.084 0.000 2.589 197 A HA 0.710 5.030 4.320 -0.000 0.000 0.296 197 A C -1.172 176.517 177.584 0.174 0.000 1.062 197 A CA -0.395 51.704 52.037 0.102 0.000 0.686 197 A CB 1.571 20.631 19.000 0.100 0.000 1.282 197 A HN -0.142 nan 8.150 nan 0.000 0.404 198 V N 1.153 121.204 119.914 0.229 0.000 2.876 198 V HA 0.851 4.970 4.120 -0.000 0.000 0.312 198 V C -0.184 176.106 176.094 0.327 0.000 1.085 198 V CA -0.641 61.855 62.300 0.326 0.000 0.945 198 V CB 2.151 34.253 31.823 0.465 0.000 1.017 198 V HN 1.030 nan 8.190 nan 0.000 0.428 199 R N 2.556 123.260 120.500 0.339 0.000 2.659 199 R HA 0.607 4.947 4.340 -0.000 0.000 0.290 199 R C -2.014 174.517 176.300 0.385 0.000 1.253 199 R CA -0.294 56.006 56.100 0.334 0.000 1.010 199 R CB 1.782 32.260 30.300 0.297 0.000 1.236 199 R HN 0.537 nan 8.270 nan 0.000 0.413 200 V N 5.615 125.727 119.914 0.330 0.000 2.686 200 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 200 V C -0.142 176.162 176.094 0.351 0.000 1.057 200 V CA -0.019 62.446 62.300 0.274 0.000 1.012 200 V CB 0.932 32.932 31.823 0.296 0.000 1.006 200 V HN 0.712 nan 8.190 nan 0.000 0.477 201 F N 2.823 122.846 119.950 0.122 0.000 2.900 201 F HA 0.715 5.242 4.527 -0.000 0.000 0.321 201 F C -1.698 174.164 175.800 0.104 0.000 1.160 201 F CA -1.796 56.228 58.000 0.040 0.000 0.890 201 F CB 1.354 40.338 39.000 -0.027 0.000 1.334 201 F HN 0.522 nan 8.300 nan 0.000 0.459 202 Y N -0.043 120.461 120.300 0.340 0.000 2.524 202 Y HA 0.695 5.245 4.550 -0.000 0.000 0.347 202 Y C -0.983 175.042 175.900 0.208 0.000 1.005 202 Y CA -2.039 56.157 58.100 0.160 0.000 1.025 202 Y CB 1.489 39.986 38.460 0.061 0.000 1.275 202 Y HN 1.004 nan 8.280 nan 0.000 0.460 203 R N 3.144 123.856 120.500 0.355 0.000 2.220 203 R HA 0.293 4.633 4.340 -0.000 0.000 0.340 203 R C -0.708 175.766 176.300 0.289 0.000 1.076 203 R CA -0.654 55.574 56.100 0.213 0.000 0.920 203 R CB 0.461 30.790 30.300 0.049 0.000 1.062 203 R HN 0.658 nan 8.270 nan 0.000 0.469 204 K N 4.628 125.191 120.400 0.272 0.000 2.502 204 K HA 0.205 4.524 4.320 -0.000 0.000 0.244 204 K C -1.853 174.822 176.600 0.126 0.000 1.249 204 K CA -0.148 56.299 56.287 0.267 0.000 1.193 204 K CB -0.226 32.452 32.500 0.295 0.000 1.674 204 K HN 0.613 nan 8.250 nan 0.000 0.302 205 C N 2.157 121.514 119.300 0.094 0.000 3.193 205 C HA 0.153 4.612 4.460 -0.000 0.000 0.443 205 C C -2.703 172.310 174.990 0.038 0.000 0.949 205 C CA -1.378 57.670 59.018 0.051 0.000 1.110 205 C CB 1.095 28.856 27.740 0.035 0.000 1.558 205 C HN 0.565 nan 8.230 nan 0.000 0.643 206 P HA 0.334 nan 4.420 nan 0.000 0.268 206 P C 0.005 177.312 177.300 0.012 0.000 1.204 206 P CA -0.025 63.081 63.100 0.011 0.000 0.768 206 P CB 0.526 32.225 31.700 -0.001 0.000 0.842 207 R N 0.000 120.508 120.500 0.013 0.000 2.786 207 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 207 R CA 0.000 56.109 56.100 0.015 0.000 0.921 207 R CB 0.000 30.312 30.300 0.021 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535