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 1bda_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRQYSQPQ FXXXRIKGGL FADIASHPWQ AAIFAKGERF LcGGILISSc DATA SEQUENCE WILSAAHcFP PHHLTVILGR TYRVVPGEEE QKFEVEKYIV HKEFDDDTYD DATA SEQUENCE NDIALLQLKR cAQESSVVRT VcLPPADLQL PDWTEcELSG YGKHEALSPF DATA SEQUENCE YSERLKEAHV RLYPSSRcQH LLNRTVTDNM LcAGDNLHDA cQGDSGGPLV DATA SEQUENCE cLNDGRMTLV GIISWGLXGc QKDVPGVYTK VTNYLDWIRD NMRP 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.070 174.090 -0.033 0.000 1.270 1 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 1 c CB 0.000 42.474 42.510 -0.060 0.000 2.134 2 G N 0.096 108.804 108.800 -0.154 0.000 2.187 2 G HA2 -0.454 nan 3.960 nan 0.000 0.261 2 G HA3 -0.454 nan 3.960 nan 0.000 0.261 2 G C -1.132 173.819 174.900 0.085 0.000 1.000 2 G CA 1.339 46.322 45.100 -0.196 0.000 0.718 2 G HN 0.080 8.223 8.290 -0.246 0.000 0.519 3 L N -0.928 120.435 121.223 0.233 0.000 2.331 3 L HA 0.332 nan 4.340 nan 0.000 0.275 3 L C -1.483 175.600 176.870 0.355 0.000 1.022 3 L CA -1.067 53.919 54.840 0.242 0.000 0.812 3 L CB 1.892 44.045 42.059 0.157 0.000 1.257 3 L HN -0.307 8.033 8.230 0.256 0.044 0.435 4 R N -1.193 119.454 120.500 0.244 0.000 2.664 4 R HA 0.208 nan 4.340 nan 0.000 0.260 4 R C -0.881 175.503 176.300 0.141 0.000 1.062 4 R CA -0.553 55.653 56.100 0.177 0.000 0.902 4 R CB 1.825 32.229 30.300 0.172 0.000 1.258 4 R HN 0.144 8.532 8.270 0.197 0.000 0.465 5 Q N 3.495 123.351 119.800 0.093 0.000 2.835 5 Q HA 0.157 nan 4.340 nan 0.000 0.235 5 Q C -1.045 175.015 176.000 0.099 0.000 1.313 5 Q CA -0.838 55.014 55.803 0.083 0.000 1.053 5 Q CB -1.200 27.561 28.738 0.038 0.000 1.443 5 Q HN 0.488 8.792 8.270 0.056 0.000 0.576 6 Y N 2.266 122.571 120.300 0.008 0.000 2.469 6 Y HA -0.251 nan 4.550 nan 0.000 0.353 6 Y C -0.622 175.274 175.900 -0.007 0.000 1.269 6 Y CA 1.132 59.231 58.100 -0.002 0.000 1.504 6 Y CB 0.802 39.288 38.460 0.044 0.000 1.369 6 Y HN -0.513 7.893 8.280 0.265 0.033 0.654 7 S N 1.531 116.716 115.700 -0.858 0.000 2.543 7 S HA 0.071 nan 4.470 nan 0.000 0.273 7 S C -1.958 172.132 174.600 -0.850 0.000 1.152 7 S CA -0.657 57.191 58.200 -0.588 0.000 0.910 7 S CB 2.809 65.812 63.200 -0.327 0.000 1.105 7 S HN 0.018 7.290 8.310 -1.729 0.000 0.465 8 Q N 3.539 123.088 119.800 -0.419 0.000 2.242 8 Q HA -0.009 nan 4.340 nan 0.000 0.284 8 Q C -1.966 173.941 176.000 -0.155 0.000 1.130 8 Q CA -0.781 54.888 55.803 -0.224 0.000 0.940 8 Q CB -0.330 28.375 28.738 -0.055 0.000 1.146 8 Q HN 0.119 8.236 8.270 -0.256 0.000 0.388 9 P HA -0.064 nan 4.420 nan 0.000 0.268 9 P C -1.151 176.202 177.300 0.089 0.000 1.204 9 P CA -0.069 63.039 63.100 0.012 0.000 0.768 9 P CB 0.589 32.347 31.700 0.097 0.000 0.842 10 Q N 2.971 122.854 119.800 0.138 0.000 2.695 10 Q HA 0.246 nan 4.340 nan 0.000 0.246 10 Q C -1.500 174.707 176.000 0.344 0.000 0.961 10 Q CA -0.462 55.444 55.803 0.171 0.000 0.708 10 Q CB 1.133 29.930 28.738 0.099 0.000 1.282 10 Q HN 0.331 8.684 8.270 0.139 0.000 0.482 16 I N -0.027 120.471 120.570 -0.121 0.000 2.894 16 I HA 0.158 nan 4.170 nan 0.000 0.302 16 I C -1.566 174.449 176.117 -0.170 0.000 1.188 16 I CA -0.946 60.225 61.300 -0.215 0.000 1.014 16 I CB 4.375 41.993 38.000 -0.637 0.000 1.242 16 I HN 0.204 8.333 8.210 -0.136 0.000 0.430 17 K N 5.262 125.601 120.400 -0.101 0.000 2.351 17 K HA -0.255 nan 4.320 nan 0.000 0.287 17 K C 0.043 176.566 176.600 -0.129 0.000 1.068 17 K CA 1.761 58.019 56.287 -0.048 0.000 0.998 17 K CB -0.625 31.890 32.500 0.024 0.000 0.968 17 K HN 0.627 8.852 8.250 -0.042 0.000 0.464 18 G N 4.336 113.082 108.800 -0.089 0.000 2.255 18 G HA2 -0.255 nan 3.960 nan 0.000 0.196 18 G HA3 -0.255 nan 3.960 nan 0.000 0.196 18 G C -1.403 173.344 174.900 -0.255 0.000 0.998 18 G CA -0.347 44.682 45.100 -0.119 0.000 0.656 18 G HN 0.156 8.440 8.290 -0.009 0.000 0.490 19 G N -0.780 107.771 108.800 -0.415 0.000 2.667 19 G HA2 0.544 nan 3.960 nan 0.000 0.081 19 G HA3 0.544 nan 3.960 nan 0.000 0.081 19 G C -3.046 171.504 174.900 -0.583 0.000 1.105 19 G CA 0.931 45.553 45.100 -0.797 0.000 1.326 19 G HN -0.167 7.835 8.290 -0.304 0.106 0.603 20 L N -2.166 118.779 121.223 -0.464 0.000 3.077 20 L HA 0.402 nan 4.340 nan 0.000 0.254 20 L C -2.305 174.441 176.870 -0.206 0.000 0.959 20 L CA 0.486 55.169 54.840 -0.262 0.000 1.030 20 L CB 2.807 44.808 42.059 -0.097 0.000 1.679 20 L HN -0.341 7.599 8.230 -0.484 0.000 0.468 21 F N 4.811 124.776 119.950 0.025 0.000 2.602 21 F HA 0.173 nan 4.527 nan 0.000 0.367 21 F C -0.134 175.650 175.800 -0.026 0.000 1.126 21 F CA 1.425 59.422 58.000 -0.006 0.000 1.321 21 F CB 0.341 39.330 39.000 -0.018 0.000 1.094 21 F HN 0.549 8.730 8.300 -0.028 0.102 0.594 22 A N 5.535 128.442 122.820 0.146 0.000 2.488 22 A HA 0.188 nan 4.320 nan 0.000 0.298 22 A C -2.029 175.489 177.584 -0.110 0.000 1.044 22 A CA -1.039 50.994 52.037 -0.007 0.000 0.693 22 A CB 3.241 22.230 19.000 -0.019 0.000 1.272 22 A HN 0.660 8.920 8.150 0.183 0.000 0.402 23 D N 1.911 122.208 120.400 -0.172 0.000 2.424 23 D HA 0.016 nan 4.640 nan 0.000 0.244 23 D C 1.401 177.561 176.300 -0.233 0.000 1.134 23 D CA 0.566 54.446 54.000 -0.199 0.000 0.881 23 D CB 1.360 42.054 40.800 -0.176 0.000 1.191 23 D HN 0.271 8.541 8.370 -0.167 0.000 0.445 24 I N 6.839 127.300 120.570 -0.182 0.000 2.315 24 I HA -0.440 nan 4.170 nan 0.000 0.251 24 I C 0.578 176.567 176.117 -0.214 0.000 1.125 24 I CA 2.318 63.519 61.300 -0.166 0.000 1.392 24 I CB 0.152 38.114 38.000 -0.064 0.000 1.065 24 I HN -0.010 8.098 8.210 -0.170 0.000 0.424 25 A N -1.146 121.570 122.820 -0.173 0.000 1.986 25 A HA -0.393 nan 4.320 nan 0.000 0.220 25 A C 1.943 179.410 177.584 -0.195 0.000 1.171 25 A CA 3.026 54.975 52.037 -0.147 0.000 0.640 25 A CB -1.167 17.775 19.000 -0.097 0.000 0.811 25 A HN -0.585 7.651 8.150 -0.151 -0.176 0.451 26 S N -3.609 111.933 115.700 -0.263 0.000 2.399 26 S HA -0.280 nan 4.470 nan 0.000 0.231 26 S C -0.215 174.149 174.600 -0.394 0.000 1.022 26 S CA 2.357 60.416 58.200 -0.235 0.000 0.983 26 S CB 0.537 63.559 63.200 -0.297 0.000 0.803 26 S HN -0.214 7.801 8.310 -0.282 0.126 0.480 27 H N -3.803 114.992 119.070 -0.459 0.000 2.514 27 H HA 0.531 nan 4.556 nan 0.000 0.226 27 H C -1.906 172.792 175.328 -1.049 0.000 1.421 27 H CA -3.871 51.538 56.048 -1.065 0.000 1.394 27 H CB -0.391 28.990 29.762 -0.635 0.000 1.701 27 H HN -0.308 7.493 8.280 -0.549 0.149 0.515 28 P HA -0.108 nan 4.420 nan 0.000 0.234 28 P C 0.003 177.237 177.300 -0.110 0.000 1.162 28 P CA 1.707 64.616 63.100 -0.318 0.000 0.759 28 P CB -0.384 31.223 31.700 -0.154 0.000 0.813 29 W N -5.316 116.046 121.300 0.104 0.000 3.220 29 W HA 0.349 nan 4.660 nan 0.000 0.328 29 W C -1.452 175.108 176.519 0.069 0.000 1.205 29 W CA -2.982 54.412 57.345 0.082 0.000 1.773 29 W CB -1.213 28.287 29.460 0.065 0.000 1.086 29 W HN -0.565 6.782 8.180 -1.208 0.108 0.622 30 Q N 2.992 122.801 119.800 0.014 0.000 2.332 30 Q HA 0.164 nan 4.340 nan 0.000 0.263 30 Q C -1.951 174.087 176.000 0.064 0.000 0.979 30 Q CA -0.188 55.627 55.803 0.020 0.000 0.885 30 Q CB 0.905 29.578 28.738 -0.108 0.000 1.218 30 Q HN -0.204 7.886 8.270 -0.198 0.061 0.405 31 A N 3.859 126.722 122.820 0.072 0.000 2.414 31 A HA 0.770 nan 4.320 nan 0.000 0.306 31 A C -2.427 175.222 177.584 0.108 0.000 1.054 31 A CA -1.818 50.287 52.037 0.113 0.000 0.724 31 A CB 3.893 22.955 19.000 0.104 0.000 1.267 31 A HN 0.281 8.457 8.150 0.044 0.000 0.418 32 A N 2.190 125.093 122.820 0.139 0.000 2.271 32 A HA 0.866 nan 4.320 nan 0.000 0.317 32 A C -1.787 175.504 177.584 -0.488 0.000 1.245 32 A CA -1.980 50.029 52.037 -0.046 0.000 0.857 32 A CB 1.204 20.229 19.000 0.042 0.000 1.175 32 A HN 0.971 9.210 8.150 0.149 0.000 0.512 33 I N 3.405 123.566 120.570 -0.681 0.000 2.307 33 I HA 0.525 nan 4.170 nan 0.000 0.289 33 I C -1.538 174.152 176.117 -0.711 0.000 1.021 33 I CA -0.899 60.079 61.300 -0.538 0.000 1.224 33 I CB 0.269 38.076 38.000 -0.322 0.000 1.376 33 I HN 0.823 8.575 8.210 -0.764 0.000 0.470 34 F N 7.930 127.809 119.950 -0.118 0.000 2.420 34 F HA 0.576 nan 4.527 nan 0.000 0.342 34 F C -1.397 174.382 175.800 -0.036 0.000 1.113 34 F CA -1.955 55.994 58.000 -0.085 0.000 1.059 34 F CB 1.521 40.510 39.000 -0.018 0.000 1.128 34 F HN 0.702 8.924 8.300 -0.131 0.000 0.475 35 A N 3.954 126.871 122.820 0.162 0.000 2.324 35 A HA 0.718 nan 4.320 nan 0.000 0.330 35 A C -2.288 175.408 177.584 0.186 0.000 1.165 35 A CA -1.820 50.308 52.037 0.151 0.000 0.813 35 A CB 2.036 21.085 19.000 0.082 0.000 1.197 35 A HN 0.665 8.920 8.150 0.175 0.000 0.484 36 K N 2.342 122.885 120.400 0.238 0.000 2.106 36 K HA 0.371 nan 4.320 nan 0.000 0.246 36 K C 1.035 177.832 176.600 0.329 0.000 0.987 36 K CA -1.365 55.016 56.287 0.157 0.000 0.904 36 K CB 1.682 34.101 32.500 -0.135 0.000 1.071 36 K HN -0.004 8.439 8.250 0.322 0.000 0.453 37 G N 1.719 110.509 108.800 -0.017 0.000 4.420 37 G HA2 -0.356 nan 3.960 nan 0.000 0.537 37 G HA3 -0.356 nan 3.960 nan 0.000 0.537 37 G C 0.564 175.456 174.900 -0.014 0.000 1.275 37 G CA 0.232 45.315 45.100 -0.029 0.000 0.906 37 G HN 0.383 8.663 8.290 -0.017 0.000 0.579 38 E N 0.887 121.063 120.200 -0.040 0.000 2.385 38 E HA 0.463 nan 4.350 nan 0.000 0.254 38 E C -0.572 176.066 176.600 0.062 0.000 1.228 38 E CA -0.504 55.892 56.400 -0.007 0.000 0.956 38 E CB 1.122 30.735 29.700 -0.144 0.000 1.116 38 E HN 0.025 8.338 8.360 -0.078 0.000 0.507 39 R N -0.795 119.819 120.500 0.190 0.000 2.536 39 R HA 0.140 nan 4.340 nan 0.000 0.269 39 R C -2.167 174.433 176.300 0.500 0.000 1.113 39 R CA -0.662 55.608 56.100 0.282 0.000 0.948 39 R CB 2.603 33.022 30.300 0.198 0.000 1.237 39 R HN 0.122 8.543 8.270 0.253 0.000 0.441 40 F N 4.146 124.421 119.950 0.542 0.000 2.533 40 F HA -0.058 nan 4.527 nan 0.000 0.378 40 F C -1.393 174.562 175.800 0.258 0.000 1.070 40 F CA 1.540 59.825 58.000 0.476 0.000 1.172 40 F CB 0.478 39.760 39.000 0.470 0.000 1.085 40 F HN 0.234 8.962 8.300 0.713 0.000 0.552 41 L N 7.756 128.664 121.223 -0.526 0.000 2.262 41 L HA 0.070 nan 4.340 nan 0.000 0.197 41 L C -1.404 175.093 176.870 -0.621 0.000 1.073 41 L CA 1.196 55.798 54.840 -0.396 0.000 0.800 41 L CB 2.354 44.195 42.059 -0.363 0.000 0.987 41 L HN 0.524 8.285 8.230 -0.781 0.000 0.470 42 c N -6.366 111.621 118.600 -1.023 0.000 3.260 42 c HA 0.338 nan 4.570 nan 0.000 0.366 42 c C -1.874 171.856 174.090 -0.599 0.000 1.537 42 c CA -0.846 55.079 56.329 -0.673 0.000 1.160 42 c CB 4.061 46.273 42.510 -0.498 0.000 1.760 42 c HN -0.660 6.834 8.230 -1.225 0.000 0.432 43 G N -1.038 107.644 108.800 -0.198 0.000 2.489 43 G HA2 0.774 nan 3.960 nan 0.000 0.327 43 G HA3 0.774 nan 3.960 nan 0.000 0.327 43 G C -2.635 172.231 174.900 -0.057 0.000 1.189 43 G CA -1.556 43.501 45.100 -0.071 0.000 0.962 43 G HN 0.688 8.887 8.290 -0.152 0.000 0.486 44 G N -2.548 106.249 108.800 -0.004 0.000 2.620 44 G HA2 0.892 nan 3.960 nan 0.000 0.301 44 G HA3 0.892 nan 3.960 nan 0.000 0.301 44 G C -2.380 172.576 174.900 0.092 0.000 1.347 44 G CA -1.007 44.120 45.100 0.043 0.000 0.971 44 G HN 0.263 8.608 8.290 0.004 -0.052 0.488 45 I N 1.770 122.408 120.570 0.113 0.000 2.330 45 I HA 0.274 nan 4.170 nan 0.000 0.289 45 I C -1.348 174.863 176.117 0.156 0.000 1.001 45 I CA -0.992 60.401 61.300 0.155 0.000 1.193 45 I CB 1.415 39.481 38.000 0.110 0.000 1.345 45 I HN 0.853 9.012 8.210 0.097 0.109 0.461 46 L N 8.709 130.054 121.223 0.202 0.000 2.369 46 L HA 0.240 nan 4.340 nan 0.000 0.279 46 L C -1.103 175.853 176.870 0.144 0.000 1.108 46 L CA 0.608 55.555 54.840 0.179 0.000 0.852 46 L CB 0.464 42.647 42.059 0.207 0.000 1.169 46 L HN 0.255 8.649 8.230 0.272 0.000 0.452 47 I N -0.088 120.562 120.570 0.135 0.000 4.181 47 I HA 0.328 nan 4.170 nan 0.000 0.331 47 I C -0.541 175.634 176.117 0.096 0.000 1.312 47 I CA -0.229 61.129 61.300 0.097 0.000 1.146 47 I CB 0.714 38.773 38.000 0.098 0.000 1.074 47 I HN 0.258 8.566 8.210 0.163 0.000 0.402 48 S N -0.329 115.450 115.700 0.132 0.000 2.597 48 S HA 0.156 nan 4.470 nan 0.000 0.274 48 S C 0.939 175.605 174.600 0.110 0.000 1.132 48 S CA -1.133 57.135 58.200 0.114 0.000 0.835 48 S CB 2.165 65.431 63.200 0.111 0.000 1.092 48 S HN -0.673 7.731 8.310 0.157 0.000 0.457 49 S N 3.004 118.743 115.700 0.066 0.000 2.428 49 S HA -0.267 nan 4.470 nan 0.000 0.240 49 S C 0.409 174.946 174.600 -0.104 0.000 1.036 49 S CA 3.448 61.643 58.200 -0.009 0.000 1.009 49 S CB 0.023 63.217 63.200 -0.010 0.000 0.803 49 S HN 0.659 9.007 8.310 0.062 0.000 0.486 50 c N -2.568 116.044 118.600 0.020 0.000 3.226 50 c HA 0.384 nan 4.570 nan 0.000 0.258 50 c C -1.628 172.343 174.090 -0.197 0.000 1.688 50 c CA -1.833 54.429 56.329 -0.112 0.000 1.774 50 c CB 0.031 42.498 42.510 -0.071 0.000 3.167 50 c HN -0.463 7.830 8.230 0.176 0.042 0.509 51 W N 0.642 121.909 121.300 -0.056 0.000 2.884 51 W HA 0.394 nan 4.660 nan 0.000 0.336 51 W C -2.535 173.992 176.519 0.014 0.000 1.038 51 W CA -0.686 56.649 57.345 -0.015 0.000 1.247 51 W CB 2.355 31.809 29.460 -0.009 0.000 1.351 51 W HN 0.292 8.479 8.180 0.185 0.104 0.446 52 I N -1.460 119.175 120.570 0.108 0.000 2.474 52 I HA 0.839 nan 4.170 nan 0.000 0.294 52 I C -2.062 174.144 176.117 0.149 0.000 1.005 52 I CA -2.049 59.324 61.300 0.120 0.000 1.113 52 I CB 2.805 40.845 38.000 0.067 0.000 1.289 52 I HN 0.299 8.487 8.210 -0.037 0.000 0.436 53 L N 4.207 125.524 121.223 0.156 0.000 2.379 53 L HA 0.633 nan 4.340 nan 0.000 0.269 53 L C -1.107 175.830 176.870 0.111 0.000 1.084 53 L CA -0.629 54.303 54.840 0.153 0.000 0.802 53 L CB 1.244 43.383 42.059 0.133 0.000 1.175 53 L HN 0.825 9.038 8.230 0.146 0.105 0.448 54 S N 0.579 116.344 115.700 0.109 0.000 2.672 54 S HA 0.284 nan 4.470 nan 0.000 0.271 54 S C -2.400 172.243 174.600 0.071 0.000 1.171 54 S CA -1.410 56.852 58.200 0.103 0.000 0.817 54 S CB 2.874 66.202 63.200 0.214 0.000 1.150 54 S HN 0.402 8.782 8.310 0.118 0.000 0.478 55 A N -0.055 122.771 122.820 0.010 0.000 2.340 55 A HA 0.302 nan 4.320 nan 0.000 0.268 55 A C -0.658 176.899 177.584 -0.044 0.000 1.100 55 A CA -0.588 51.422 52.037 -0.046 0.000 0.803 55 A CB 0.760 19.717 19.000 -0.070 0.000 1.043 55 A HN 0.257 8.388 8.150 -0.031 0.000 0.488 56 A N 1.661 124.386 122.820 -0.159 0.000 1.873 56 A HA -0.168 nan 4.320 nan 0.000 0.215 56 A C 2.080 179.429 177.584 -0.392 0.000 1.186 56 A CA 2.947 54.805 52.037 -0.300 0.000 0.616 56 A CB 0.116 18.692 19.000 -0.708 0.000 0.823 56 A HN 0.375 8.489 8.150 -0.184 -0.075 0.442 57 H N -2.779 115.917 119.070 -0.623 0.000 2.489 57 H HA -0.247 nan 4.556 nan 0.000 0.293 57 H C 2.239 177.515 175.328 -0.087 0.000 1.066 57 H CA 2.877 58.810 56.048 -0.190 0.000 1.305 57 H CB -1.340 28.582 29.762 0.266 0.000 1.386 57 H HN 0.009 8.458 8.280 -0.290 -0.343 0.551 58 c N -0.901 117.229 118.600 -0.782 0.000 2.419 58 c HA -0.229 nan 4.570 nan 0.000 0.283 58 c C -0.072 173.477 174.090 -0.901 0.000 1.373 58 c CA 2.593 58.374 56.329 -0.913 0.000 1.781 58 c CB -1.465 40.399 42.510 -1.075 0.000 1.886 58 c HN 0.276 7.915 8.230 -0.739 0.147 0.520 59 F N -2.027 117.827 119.950 -0.161 0.000 2.557 59 F HA 0.316 nan 4.527 nan 0.000 0.336 59 F C -1.928 173.912 175.800 0.067 0.000 1.058 59 F CA -2.626 55.329 58.000 -0.074 0.000 0.988 59 F CB 0.211 39.145 39.000 -0.111 0.000 1.275 59 F HN -0.510 7.586 8.300 -0.091 0.149 0.488 60 P HA 0.379 nan 4.420 nan 0.000 0.281 60 P C -1.518 176.057 177.300 0.459 0.000 1.252 60 P CA -1.866 61.430 63.100 0.326 0.000 0.778 60 P CB -0.704 31.269 31.700 0.455 0.000 0.895 61 P HA -0.287 nan 4.420 nan 0.000 0.221 61 P C 0.239 177.762 177.300 0.373 0.000 1.160 61 P CA 2.327 65.630 63.100 0.339 0.000 0.933 61 P CB -0.300 31.479 31.700 0.131 0.000 0.793 62 H N -3.784 115.374 119.070 0.146 0.000 2.689 62 H HA -0.053 nan 4.556 nan 0.000 0.290 62 H C -1.060 174.337 175.328 0.116 0.000 1.089 62 H CA -0.953 55.159 56.048 0.106 0.000 1.194 62 H CB -2.560 27.244 29.762 0.070 0.000 1.289 62 H HN 0.223 8.755 8.280 0.421 0.000 0.616 63 H N -1.101 118.045 119.070 0.126 0.000 2.785 63 H HA 0.148 nan 4.556 nan 0.000 0.268 63 H C -1.758 173.604 175.328 0.056 0.000 1.153 63 H CA -0.210 55.842 56.048 0.007 0.000 1.111 63 H CB 1.444 31.229 29.762 0.039 0.000 1.633 63 H HN -0.208 8.186 8.280 0.388 0.119 0.576 64 L N -1.903 119.425 121.223 0.175 0.000 2.401 64 L HA 0.591 nan 4.340 nan 0.000 0.266 64 L C -1.963 174.970 176.870 0.105 0.000 0.991 64 L CA -1.083 53.835 54.840 0.129 0.000 0.818 64 L CB 3.803 45.925 42.059 0.106 0.000 1.321 64 L HN -0.728 7.608 8.230 0.176 0.000 0.413 65 T N 3.525 118.147 114.554 0.113 0.000 2.848 65 T HA 0.560 nan 4.350 nan 0.000 0.285 65 T C -1.566 173.206 174.700 0.119 0.000 0.995 65 T CA -0.656 61.520 62.100 0.126 0.000 0.970 65 T CB 1.685 70.643 68.868 0.150 0.000 0.976 65 T HN 0.723 8.927 8.240 0.125 0.111 0.441 66 V N 6.684 126.673 119.914 0.125 0.000 2.370 66 V HA 0.757 nan 4.120 nan 0.000 0.279 66 V C -1.493 174.697 176.094 0.160 0.000 1.029 66 V CA -0.837 61.533 62.300 0.117 0.000 0.870 66 V CB 0.679 32.585 31.823 0.138 0.000 0.984 66 V HN 1.061 9.338 8.190 0.145 0.000 0.451 67 I N 7.024 127.675 120.570 0.135 0.000 2.433 67 I HA 0.801 nan 4.170 nan 0.000 0.292 67 I C -1.467 174.750 176.117 0.168 0.000 1.001 67 I CA -1.007 60.390 61.300 0.161 0.000 1.119 67 I CB 2.025 40.180 38.000 0.259 0.000 1.289 67 I HN 0.602 8.849 8.210 0.062 0.000 0.438 68 L N 3.282 124.602 121.223 0.162 0.000 2.279 68 L HA 0.712 nan 4.340 nan 0.000 0.262 68 L C 0.502 177.451 176.870 0.131 0.000 1.019 68 L CA -1.634 53.308 54.840 0.170 0.000 0.823 68 L CB 2.609 44.798 42.059 0.218 0.000 1.358 68 L HN 1.020 9.218 8.230 0.124 0.107 0.432 69 G N -1.190 107.678 108.800 0.114 0.000 2.338 69 G HA2 -0.484 nan 3.960 nan 0.000 0.296 69 G HA3 -0.484 nan 3.960 nan 0.000 0.296 69 G C -1.646 173.299 174.900 0.075 0.000 1.040 69 G CA 0.687 45.832 45.100 0.075 0.000 1.004 69 G HN 0.452 8.812 8.290 0.117 0.000 0.509 70 R N -1.871 118.699 120.500 0.116 0.000 2.513 70 R HA 0.242 nan 4.340 nan 0.000 0.301 70 R C -0.714 175.654 176.300 0.114 0.000 0.968 70 R CA -1.071 55.095 56.100 0.111 0.000 0.872 70 R CB 2.047 32.431 30.300 0.139 0.000 1.177 70 R HN -0.312 8.049 8.270 0.153 0.000 0.444 71 T N 6.126 120.664 114.554 -0.025 0.000 3.009 71 T HA 0.121 nan 4.350 nan 0.000 0.258 71 T C -0.746 173.743 174.700 -0.352 0.000 1.063 71 T CA 2.439 64.421 62.100 -0.196 0.000 1.139 71 T CB 0.494 69.117 68.868 -0.409 0.000 0.890 71 T HN 0.471 8.696 8.240 -0.026 0.000 0.471 72 Y N -0.729 119.550 120.300 -0.035 0.000 2.330 72 Y HA 0.300 nan 4.550 nan 0.000 0.336 72 Y C -0.487 175.280 175.900 -0.222 0.000 1.036 72 Y CA -1.609 56.422 58.100 -0.115 0.000 1.125 72 Y CB 0.820 39.215 38.460 -0.109 0.000 1.194 72 Y HN -0.504 7.764 8.280 -0.019 0.000 0.469 73 R N 4.504 124.882 120.500 -0.203 0.000 2.133 73 R HA -0.425 nan 4.340 nan 0.000 0.245 73 R C 1.069 177.399 176.300 0.050 0.000 1.137 73 R CA 4.210 60.124 56.100 -0.310 0.000 0.947 73 R CB 0.044 30.221 30.300 -0.204 0.000 0.865 73 R HN -0.026 8.083 8.270 -0.092 0.105 0.437 74 V N -3.988 115.933 119.914 0.012 0.000 3.455 74 V HA 0.037 nan 4.120 nan 0.000 0.250 74 V C 0.293 176.350 176.094 -0.061 0.000 1.230 74 V CA 0.873 63.136 62.300 -0.062 0.000 1.105 74 V CB 1.015 32.781 31.823 -0.095 0.000 0.850 74 V HN -0.238 7.957 8.190 0.008 0.000 0.461 75 V N 2.600 122.498 119.914 -0.026 0.000 2.421 75 V HA 0.116 nan 4.120 nan 0.000 0.271 75 V C -1.788 174.318 176.094 0.020 0.000 1.031 75 V CA -1.951 60.322 62.300 -0.044 0.000 1.032 75 V CB -0.944 30.796 31.823 -0.139 0.000 1.009 75 V HN -0.219 7.977 8.190 0.009 0.000 0.477 76 P HA -0.136 nan 4.420 nan 0.000 0.260 76 P C -1.084 176.233 177.300 0.029 0.000 1.185 76 P CA 0.391 63.493 63.100 0.004 0.000 0.763 76 P CB 0.184 31.869 31.700 -0.025 0.000 0.776 77 G N 4.301 113.130 108.800 0.047 0.000 2.476 77 G HA2 0.090 nan 3.960 nan 0.000 0.269 77 G HA3 0.090 nan 3.960 nan 0.000 0.269 77 G C 0.491 175.406 174.900 0.024 0.000 1.195 77 G CA -1.187 43.943 45.100 0.050 0.000 0.843 77 G HN -0.056 8.508 8.290 0.050 -0.244 0.545 78 E N 1.401 121.612 120.200 0.020 0.000 2.046 78 E HA -0.259 nan 4.350 nan 0.000 0.190 78 E C 0.745 177.350 176.600 0.008 0.000 0.982 78 E CA 2.641 59.046 56.400 0.009 0.000 0.800 78 E CB -0.605 29.099 29.700 0.007 0.000 0.756 78 E HN 0.410 8.786 8.360 0.026 0.000 0.449 79 E N -1.662 118.546 120.200 0.014 0.000 2.502 79 E HA 0.010 nan 4.350 nan 0.000 0.194 79 E C -1.074 175.538 176.600 0.022 0.000 1.062 79 E CA -0.607 55.804 56.400 0.017 0.000 0.867 79 E CB -0.463 29.249 29.700 0.020 0.000 0.888 79 E HN 0.081 8.451 8.360 0.015 0.000 0.510 80 E N -1.715 118.497 120.200 0.020 0.000 2.436 80 E HA -0.231 nan 4.350 nan 0.000 0.262 80 E C -0.484 176.111 176.600 -0.007 0.000 1.063 80 E CA 0.286 56.701 56.400 0.026 0.000 0.944 80 E CB 0.303 30.023 29.700 0.033 0.000 0.950 80 E HN -0.827 7.348 8.360 0.018 0.195 0.444 81 Q N 0.832 120.624 119.800 -0.013 0.000 2.365 81 Q HA 0.341 nan 4.340 nan 0.000 0.269 81 Q C -1.759 174.089 176.000 -0.254 0.000 1.061 81 Q CA -0.948 54.773 55.803 -0.138 0.000 0.816 81 Q CB 3.799 32.535 28.738 -0.004 0.000 1.325 81 Q HN 0.307 8.479 8.270 0.035 0.119 0.446 82 K N 0.703 120.781 120.400 -0.536 0.000 2.318 82 K HA 0.852 nan 4.320 nan 0.000 0.249 82 K C -0.891 175.192 176.600 -0.862 0.000 0.942 82 K CA -1.176 54.851 56.287 -0.434 0.000 0.808 82 K CB 2.677 35.056 32.500 -0.201 0.000 1.189 82 K HN 0.171 8.041 8.250 -0.634 0.000 0.428 83 F N 0.410 120.388 119.950 0.047 0.000 2.628 83 F HA 0.240 nan 4.527 nan 0.000 0.309 83 F C -1.795 174.022 175.800 0.028 0.000 1.108 83 F CA -1.052 56.967 58.000 0.030 0.000 0.971 83 F CB 3.685 42.695 39.000 0.018 0.000 1.279 83 F HN 0.870 9.188 8.300 0.030 0.000 0.441 84 E N 0.761 121.084 120.200 0.205 0.000 2.318 84 E HA 0.504 nan 4.350 nan 0.000 0.265 84 E C -0.847 175.820 176.600 0.112 0.000 1.069 84 E CA -0.778 55.700 56.400 0.130 0.000 0.893 84 E CB 1.599 31.359 29.700 0.101 0.000 1.076 84 E HN 0.528 9.027 8.360 0.232 0.000 0.414 85 V N 2.467 122.436 119.914 0.091 0.000 2.455 85 V HA -0.114 nan 4.120 nan 0.000 0.273 85 V C -0.639 175.481 176.094 0.044 0.000 1.045 85 V CA 0.765 63.096 62.300 0.052 0.000 0.976 85 V CB -1.461 30.406 31.823 0.073 0.000 0.993 85 V HN -0.210 8.042 8.190 0.103 0.000 0.475 86 E N 8.764 128.950 120.200 -0.022 0.000 2.005 86 E HA -0.122 nan 4.350 nan 0.000 0.191 86 E C -0.386 176.195 176.600 -0.032 0.000 0.987 86 E CA 2.202 58.583 56.400 -0.031 0.000 0.814 86 E CB 1.515 31.166 29.700 -0.081 0.000 0.772 86 E HN 0.868 9.184 8.360 -0.074 0.000 0.453 87 K N -6.547 113.805 120.400 -0.081 0.000 2.548 87 K HA 0.252 nan 4.320 nan 0.000 0.282 87 K C -2.788 173.767 176.600 -0.075 0.000 1.006 87 K CA -1.331 54.908 56.287 -0.081 0.000 0.892 87 K CB 2.705 35.142 32.500 -0.105 0.000 1.499 87 K HN -0.638 7.523 8.250 -0.148 0.000 0.433 88 Y N -3.943 116.251 120.300 -0.178 0.000 2.442 88 Y HA 0.855 nan 4.550 nan 0.000 0.330 88 Y C -1.969 173.846 175.900 -0.140 0.000 1.100 88 Y CA -1.914 56.045 58.100 -0.235 0.000 1.034 88 Y CB 1.719 39.956 38.460 -0.371 0.000 1.285 88 Y HN -0.031 8.050 8.280 -0.332 0.000 0.440 89 I N 3.546 124.148 120.570 0.054 0.000 2.793 89 I HA 0.375 nan 4.170 nan 0.000 0.313 89 I C -1.135 175.155 176.117 0.289 0.000 0.998 89 I CA -1.653 59.710 61.300 0.106 0.000 1.140 89 I CB 2.589 40.670 38.000 0.136 0.000 1.327 89 I HN 0.487 8.762 8.210 0.109 0.000 0.491 90 V N 1.021 121.134 119.914 0.332 0.000 2.888 90 V HA 0.197 nan 4.120 nan 0.000 0.309 90 V C -1.372 174.991 176.094 0.448 0.000 1.114 90 V CA -1.448 61.064 62.300 0.353 0.000 0.940 90 V CB 2.590 34.591 31.823 0.296 0.000 1.021 90 V HN -0.178 8.174 8.190 0.270 0.000 0.426 91 H N 5.061 124.259 119.070 0.212 0.000 3.157 91 H HA -0.111 nan 4.556 nan 0.000 0.299 91 H C 1.672 177.160 175.328 0.265 0.000 0.961 91 H CA 1.328 57.476 56.048 0.167 0.000 1.428 91 H CB 1.486 31.090 29.762 -0.263 0.000 1.459 91 H HN -0.095 8.303 8.280 0.196 0.000 0.566 92 K N 6.799 127.205 120.400 0.010 0.000 2.520 92 K HA -0.259 nan 4.320 nan 0.000 0.197 92 K C 0.366 176.983 176.600 0.029 0.000 1.043 92 K CA 2.193 58.495 56.287 0.024 0.000 0.944 92 K CB -0.175 32.326 32.500 0.002 0.000 0.770 92 K HN 0.594 8.880 8.250 0.058 0.000 0.480 93 E N -2.960 117.276 120.200 0.059 0.000 2.693 93 E HA 0.091 nan 4.350 nan 0.000 0.214 93 E C -1.188 175.596 176.600 0.305 0.000 0.990 93 E CA -1.539 54.978 56.400 0.194 0.000 1.047 93 E CB 0.494 30.328 29.700 0.224 0.000 1.039 93 E HN -0.678 7.552 8.360 -0.069 0.088 0.475 94 F N 4.050 124.122 119.950 0.203 0.000 2.495 94 F HA -0.281 nan 4.527 nan 0.000 0.370 94 F C -1.170 174.653 175.800 0.039 0.000 1.117 94 F CA -0.739 57.336 58.000 0.125 0.000 1.060 94 F CB -0.260 38.813 39.000 0.122 0.000 1.065 94 F HN -0.482 8.086 8.300 0.446 0.000 0.571 95 D N 10.540 130.743 120.400 -0.329 0.000 2.441 95 D HA -0.110 nan 4.640 nan 0.000 0.243 95 D C 1.019 176.775 176.300 -0.907 0.000 1.257 95 D CA -1.154 52.561 54.000 -0.475 0.000 1.027 95 D CB -0.157 40.520 40.800 -0.205 0.000 1.084 95 D HN -0.298 8.077 8.370 0.008 0.000 0.514 96 D N 5.018 124.678 120.400 -1.233 0.000 2.280 96 D HA -0.380 nan 4.640 nan 0.000 0.206 96 D C 0.425 176.256 176.300 -0.782 0.000 0.988 96 D CA 2.953 56.273 54.000 -1.134 0.000 0.886 96 D CB -0.565 39.851 40.800 -0.640 0.000 0.914 96 D HN -0.052 7.677 8.370 -1.068 0.000 0.473 97 D N -1.854 118.215 120.400 -0.552 0.000 2.277 97 D HA 0.028 nan 4.640 nan 0.000 0.208 97 D C 0.878 176.915 176.300 -0.439 0.000 0.962 97 D CA 2.110 55.862 54.000 -0.412 0.000 0.865 97 D CB 1.076 41.720 40.800 -0.260 0.000 0.939 97 D HN -0.249 8.011 8.370 -0.495 -0.187 0.510 98 T N -6.663 107.621 114.554 -0.450 0.000 3.209 98 T HA 0.303 nan 4.350 nan 0.000 0.295 98 T C -0.114 174.471 174.700 -0.191 0.000 0.977 98 T CA -1.127 60.781 62.100 -0.320 0.000 0.922 98 T CB 0.463 69.242 68.868 -0.148 0.000 1.152 98 T HN -0.017 7.797 8.240 -0.473 0.142 0.527 99 Y N -1.967 118.285 120.300 -0.080 0.000 3.978 99 Y HA -0.557 nan 4.550 nan 0.000 0.219 99 Y C -1.550 174.518 175.900 0.281 0.000 1.153 99 Y CA 0.561 58.802 58.100 0.235 0.000 1.718 99 Y CB -2.830 35.601 38.460 -0.049 0.000 1.541 99 Y HN -0.105 7.724 8.280 -0.750 0.000 0.640 100 D N -0.190 120.349 120.400 0.231 0.000 2.425 100 D HA -0.131 nan 4.640 nan 0.000 0.247 100 D C 0.004 176.472 176.300 0.280 0.000 1.147 100 D CA 0.937 55.065 54.000 0.213 0.000 0.879 100 D CB 0.645 41.507 40.800 0.103 0.000 1.179 100 D HN -0.948 7.407 8.370 0.050 0.045 0.456 101 N N 2.071 120.884 118.700 0.187 0.000 2.776 101 N HA -0.512 nan 4.740 nan 0.000 0.249 101 N C -1.461 173.939 175.510 -0.184 0.000 1.111 101 N CA 1.294 54.317 53.050 -0.046 0.000 0.711 101 N CB -1.187 37.265 38.487 -0.059 0.000 1.065 101 N HN 0.413 8.917 8.380 0.208 0.000 0.556 102 D N 0.296 120.651 120.400 -0.074 0.000 2.357 102 D HA -0.033 nan 4.640 nan 0.000 0.265 102 D C -1.823 174.273 176.300 -0.340 0.000 1.334 102 D CA 0.753 54.651 54.000 -0.169 0.000 0.984 102 D CB -0.294 40.545 40.800 0.065 0.000 1.077 102 D HN -0.539 7.872 8.370 0.069 0.000 0.514 103 I N 2.869 123.183 120.570 -0.426 0.000 2.746 103 I HA 0.588 nan 4.170 nan 0.000 0.290 103 I C -3.464 172.477 176.117 -0.295 0.000 1.600 103 I CA -0.409 60.627 61.300 -0.439 0.000 1.019 103 I CB 3.781 41.261 38.000 -0.868 0.000 1.426 103 I HN -0.486 7.479 8.210 -0.408 0.000 0.460 104 A N 4.932 127.716 122.820 -0.059 0.000 2.612 104 A HA 0.860 nan 4.320 nan 0.000 0.293 104 A C -3.195 174.545 177.584 0.260 0.000 1.075 104 A CA -0.719 51.411 52.037 0.155 0.000 0.680 104 A CB 3.958 23.027 19.000 0.114 0.000 1.279 104 A HN 0.621 8.757 8.150 -0.024 0.000 0.411 105 L N -1.003 120.443 121.223 0.371 0.000 2.362 105 L HA 0.917 nan 4.340 nan 0.000 0.271 105 L C -1.837 175.075 176.870 0.069 0.000 1.002 105 L CA -1.450 53.588 54.840 0.331 0.000 0.818 105 L CB 3.820 46.252 42.059 0.623 0.000 1.298 105 L HN -0.038 8.442 8.230 0.417 0.000 0.420 106 L N 0.586 121.744 121.223 -0.108 0.000 2.341 106 L HA 0.707 nan 4.340 nan 0.000 0.267 106 L C -2.073 174.363 176.870 -0.723 0.000 1.009 106 L CA -0.916 53.744 54.840 -0.300 0.000 0.819 106 L CB 3.505 45.438 42.059 -0.210 0.000 1.323 106 L HN 0.501 8.723 8.230 -0.014 0.000 0.425 107 Q N 0.972 120.297 119.800 -0.792 0.000 2.333 107 Q HA 0.498 nan 4.340 nan 0.000 0.268 107 Q C -1.388 174.314 176.000 -0.497 0.000 1.007 107 Q CA -2.101 53.061 55.803 -1.067 0.000 0.810 107 Q CB 3.168 31.306 28.738 -1.000 0.000 1.264 107 Q HN 0.787 8.759 8.270 -0.497 0.000 0.452 108 L N 6.799 127.765 121.223 -0.429 0.000 2.462 108 L HA -0.084 nan 4.340 nan 0.000 0.272 108 L C -0.907 175.874 176.870 -0.148 0.000 1.166 108 L CA 0.235 54.932 54.840 -0.238 0.000 0.880 108 L CB 0.069 41.899 42.059 -0.382 0.000 1.142 108 L HN 0.662 8.425 8.230 -0.561 0.131 0.473 109 K N 5.238 125.624 120.400 -0.023 0.000 2.243 109 K HA -0.125 nan 4.320 nan 0.000 0.232 109 K C 0.104 176.751 176.600 0.078 0.000 1.237 109 K CA -0.394 55.906 56.287 0.022 0.000 1.161 109 K CB -0.689 31.842 32.500 0.052 0.000 1.505 109 K HN 0.582 8.746 8.250 0.025 0.101 0.271 110 R N 1.574 122.083 120.500 0.015 0.000 2.442 110 R HA -0.307 nan 4.340 nan 0.000 0.274 110 R C -0.471 175.807 176.300 -0.038 0.000 0.944 110 R CA 0.969 57.068 56.100 -0.001 0.000 1.097 110 R CB -0.382 29.929 30.300 0.020 0.000 0.847 110 R HN 0.129 8.410 8.270 0.018 0.000 0.430 111 c N 0.815 119.329 118.600 -0.143 0.000 3.196 111 c HA 0.155 nan 4.570 nan 0.000 0.177 111 c C -0.397 173.539 174.090 -0.257 0.000 2.554 111 c CA -0.213 55.913 56.329 -0.338 0.000 1.132 111 c CB 1.121 43.107 42.510 -0.873 0.000 1.234 111 c HN -0.167 7.979 8.230 -0.140 0.000 0.728 112 A N 1.407 123.947 122.820 -0.466 0.000 2.444 112 A HA -0.043 nan 4.320 nan 0.000 0.273 112 A C -1.021 176.634 177.584 0.119 0.000 1.136 112 A CA 0.572 52.639 52.037 0.049 0.000 0.799 112 A CB 0.024 19.045 19.000 0.035 0.000 1.081 112 A HN 0.010 7.681 8.150 -0.631 0.101 0.509 113 Q N 5.492 125.407 119.800 0.191 0.000 2.294 113 Q HA -0.120 nan 4.340 nan 0.000 0.257 113 Q C -0.186 175.885 176.000 0.119 0.000 0.955 113 Q CA -0.763 55.116 55.803 0.127 0.000 0.936 113 Q CB 0.660 29.470 28.738 0.120 0.000 1.188 113 Q HN -0.287 8.420 8.270 0.285 -0.267 0.420 114 E N 4.791 125.049 120.200 0.098 0.000 2.534 114 E HA -0.230 nan 4.350 nan 0.000 0.264 114 E C -0.961 175.693 176.600 0.091 0.000 0.981 114 E CA 0.921 57.381 56.400 0.099 0.000 0.948 114 E CB 0.662 30.415 29.700 0.088 0.000 0.934 114 E HN 0.134 8.545 8.360 0.086 0.000 0.459 115 S N 4.576 120.332 115.700 0.093 0.000 2.703 115 S HA 0.242 nan 4.470 nan 0.000 0.273 115 S C -0.375 174.266 174.600 0.069 0.000 1.178 115 S CA -1.330 56.915 58.200 0.075 0.000 0.838 115 S CB 1.647 64.889 63.200 0.070 0.000 1.178 115 S HN 0.576 8.950 8.310 0.105 0.000 0.494 116 S N -0.499 115.231 115.700 0.050 0.000 2.555 116 S HA 0.016 nan 4.470 nan 0.000 0.230 116 S C 1.093 175.702 174.600 0.014 0.000 0.978 116 S CA 1.522 59.743 58.200 0.036 0.000 0.934 116 S CB 0.099 63.314 63.200 0.025 0.000 0.766 116 S HN 0.466 8.804 8.310 0.045 0.000 0.533 117 V N -7.146 112.782 119.914 0.023 0.000 3.502 117 V HA 0.273 nan 4.120 nan 0.000 0.288 117 V C -1.612 174.499 176.094 0.029 0.000 1.461 117 V CA -0.287 62.015 62.300 0.003 0.000 1.029 117 V CB 1.502 33.330 31.823 0.008 0.000 0.843 117 V HN -0.588 7.563 8.190 0.042 0.064 0.438 118 V N 1.828 121.785 119.914 0.071 0.000 2.445 118 V HA 0.379 nan 4.120 nan 0.000 0.283 118 V C -2.361 173.821 176.094 0.147 0.000 1.014 118 V CA -0.965 61.406 62.300 0.118 0.000 0.852 118 V CB 0.374 32.284 31.823 0.146 0.000 1.021 118 V HN -0.592 7.529 8.190 0.073 0.113 0.435 119 R N 6.570 127.190 120.500 0.201 0.000 2.774 119 R HA 0.641 nan 4.340 nan 0.000 0.272 119 R C -1.471 175.038 176.300 0.348 0.000 1.000 119 R CA -1.567 54.684 56.100 0.252 0.000 0.906 119 R CB 4.753 35.219 30.300 0.278 0.000 1.227 119 R HN 0.298 8.561 8.270 0.209 0.133 0.468 120 T N -1.633 113.069 114.554 0.247 0.000 2.909 120 T HA 0.339 nan 4.350 nan 0.000 0.289 120 T C -0.275 174.456 174.700 0.052 0.000 1.005 120 T CA -1.343 60.863 62.100 0.178 0.000 1.084 120 T CB 0.923 69.848 68.868 0.096 0.000 0.975 120 T HN 0.030 8.385 8.240 0.192 0.000 0.509 121 V N -1.407 118.425 119.914 -0.135 0.000 3.036 121 V HA 0.423 nan 4.120 nan 0.000 0.308 121 V C 0.438 176.363 176.094 -0.282 0.000 1.070 121 V CA -1.681 60.307 62.300 -0.519 0.000 1.056 121 V CB 0.138 31.549 31.823 -0.686 0.000 1.084 121 V HN 0.046 8.222 8.190 -0.024 0.000 0.471 122 c N 2.912 121.329 118.600 -0.305 0.000 2.347 122 c HA 0.294 nan 4.570 nan 0.000 0.353 122 c C -0.213 173.788 174.090 -0.148 0.000 1.273 122 c CA -0.444 55.782 56.329 -0.173 0.000 1.861 122 c CB -1.503 40.918 42.510 -0.149 0.000 2.420 122 c HN -0.152 7.825 8.230 -0.421 0.000 0.542 123 L N 4.103 125.271 121.223 -0.091 0.000 2.473 123 L HA 0.176 nan 4.340 nan 0.000 0.268 123 L C -1.467 175.366 176.870 -0.062 0.000 1.215 123 L CA -1.037 53.766 54.840 -0.063 0.000 0.823 123 L CB -0.500 41.543 42.059 -0.027 0.000 1.099 123 L HN 0.535 8.720 8.230 -0.074 0.000 0.483 124 P HA 0.269 nan 4.420 nan 0.000 0.278 124 P C -2.647 174.633 177.300 -0.034 0.000 1.238 124 P CA -2.341 60.731 63.100 -0.047 0.000 0.794 124 P CB -0.401 31.274 31.700 -0.041 0.000 0.955 125 P HA 0.050 nan 4.420 nan 0.000 0.275 125 P C 0.529 177.814 177.300 -0.025 0.000 1.227 125 P CA -0.581 62.502 63.100 -0.029 0.000 0.781 125 P CB 0.719 32.401 31.700 -0.030 0.000 0.906 126 A N 4.793 127.601 122.820 -0.020 0.000 2.032 126 A HA -0.290 nan 4.320 nan 0.000 0.221 126 A C 0.310 177.880 177.584 -0.024 0.000 1.165 126 A CA 2.469 54.494 52.037 -0.020 0.000 0.645 126 A CB -1.077 17.913 19.000 -0.016 0.000 0.807 126 A HN 0.490 8.628 8.150 -0.019 0.000 0.453 127 D N -5.311 115.074 120.400 -0.024 0.000 2.339 127 D HA -0.088 nan 4.640 nan 0.000 0.217 127 D C 0.297 176.579 176.300 -0.029 0.000 1.050 127 D CA -0.512 53.473 54.000 -0.025 0.000 0.856 127 D CB -0.109 40.678 40.800 -0.023 0.000 0.922 127 D HN -0.120 8.199 8.370 -0.024 0.036 0.518 128 L N 1.641 122.845 121.223 -0.032 0.000 2.490 128 L HA -0.063 nan 4.340 nan 0.000 0.274 128 L C -1.253 175.593 176.870 -0.040 0.000 1.201 128 L CA 1.251 56.069 54.840 -0.037 0.000 0.869 128 L CB 0.522 42.556 42.059 -0.041 0.000 1.123 128 L HN -0.455 7.581 8.230 -0.031 0.176 0.484 129 Q N 6.282 126.057 119.800 -0.042 0.000 3.550 129 Q HA 0.118 nan 4.340 nan 0.000 0.206 129 Q C -1.417 174.553 176.000 -0.051 0.000 0.891 129 Q CA -0.557 55.218 55.803 -0.048 0.000 0.737 129 Q CB 0.705 29.416 28.738 -0.045 0.000 1.417 129 Q HN 0.162 8.408 8.270 -0.040 0.000 0.460 130 L N 3.887 125.076 121.223 -0.057 0.000 2.483 130 L HA 0.201 nan 4.340 nan 0.000 0.276 130 L C -1.561 175.271 176.870 -0.064 0.000 1.213 130 L CA -0.856 53.951 54.840 -0.055 0.000 0.843 130 L CB -0.119 41.904 42.059 -0.059 0.000 1.107 130 L HN 0.365 8.559 8.230 -0.059 0.000 0.487 131 P HA -0.013 nan 4.420 nan 0.000 0.273 131 P C -0.928 176.315 177.300 -0.096 0.000 1.258 131 P CA -0.668 62.398 63.100 -0.057 0.000 0.802 131 P CB 0.522 32.208 31.700 -0.022 0.000 1.040 132 D N -1.347 118.978 120.400 -0.125 0.000 2.362 132 D HA -0.146 nan 4.640 nan 0.000 0.238 132 D C 0.014 176.234 176.300 -0.133 0.000 1.212 132 D CA 1.078 54.897 54.000 -0.302 0.000 0.902 132 D CB 0.290 40.873 40.800 -0.363 0.000 1.180 132 D HN 0.017 8.337 8.370 -0.083 0.000 0.445 133 W N -4.615 116.635 121.300 -0.083 0.000 6.238 133 W HA -0.429 nan 4.660 nan 0.000 0.372 133 W C -0.264 176.219 176.519 -0.061 0.000 1.314 133 W CA -0.135 57.155 57.345 -0.092 0.000 1.025 133 W CB -2.613 26.777 29.460 -0.117 0.000 2.412 133 W HN -0.046 7.527 8.180 -1.011 0.000 1.639 134 T N -0.446 114.159 114.554 0.085 0.000 2.908 134 T HA -0.229 nan 4.350 nan 0.000 0.301 134 T C -0.188 174.544 174.700 0.053 0.000 1.019 134 T CA 1.354 63.482 62.100 0.047 0.000 1.152 134 T CB 0.213 69.075 68.868 -0.010 0.000 0.966 134 T HN -0.885 7.308 8.240 -0.001 0.047 0.540 135 E N 5.974 126.198 120.200 0.039 0.000 2.159 135 E HA 0.283 nan 4.350 nan 0.000 0.272 135 E C -0.728 175.876 176.600 0.008 0.000 1.138 135 E CA 0.355 56.774 56.400 0.031 0.000 0.915 135 E CB 0.386 30.090 29.700 0.007 0.000 1.028 135 E HN 0.242 8.621 8.360 0.031 0.000 0.423 136 c N 5.247 123.857 118.600 0.017 0.000 2.967 136 c HA 0.906 nan 4.570 nan 0.000 0.372 136 c C -1.462 172.652 174.090 0.040 0.000 1.455 136 c CA -2.320 54.002 56.329 -0.011 0.000 1.638 136 c CB 3.975 46.443 42.510 -0.071 0.000 2.096 136 c HN 0.847 9.104 8.230 0.044 0.000 0.466 137 E N -1.927 118.281 120.200 0.012 0.000 2.321 137 E HA 0.784 nan 4.350 nan 0.000 0.281 137 E C -1.916 174.651 176.600 -0.055 0.000 0.910 137 E CA -0.640 55.792 56.400 0.053 0.000 0.770 137 E CB 2.593 32.405 29.700 0.187 0.000 1.225 137 E HN 0.818 9.157 8.360 -0.034 0.000 0.417 138 L N -1.472 119.715 121.223 -0.061 0.000 2.303 138 L HA 0.934 nan 4.340 nan 0.000 0.266 138 L C -1.824 174.978 176.870 -0.114 0.000 1.011 138 L CA -2.129 52.672 54.840 -0.065 0.000 0.818 138 L CB 3.028 45.111 42.059 0.040 0.000 1.326 138 L HN 0.900 9.002 8.230 -0.040 0.103 0.435 139 S N -2.003 113.639 115.700 -0.097 0.000 2.570 139 S HA 0.787 nan 4.470 nan 0.000 0.270 139 S C -0.438 174.089 174.600 -0.121 0.000 1.149 139 S CA -0.965 57.182 58.200 -0.089 0.000 0.837 139 S CB 3.082 66.270 63.200 -0.019 0.000 1.124 139 S HN -0.288 7.988 8.310 -0.056 0.000 0.465 140 G N -1.425 107.258 108.800 -0.195 0.000 2.341 140 G HA2 0.325 nan 3.960 nan 0.000 0.299 140 G HA3 0.325 nan 3.960 nan 0.000 0.299 140 G C -3.049 171.637 174.900 -0.355 0.000 1.274 140 G CA 0.632 45.540 45.100 -0.320 0.000 0.853 140 G HN 0.248 8.444 8.290 -0.156 0.000 0.493 141 Y N -0.855 119.347 120.300 -0.163 0.000 2.641 141 Y HA 0.381 nan 4.550 nan 0.000 0.248 141 Y C 0.029 175.588 175.900 -0.568 0.000 1.170 141 Y CA -2.664 55.204 58.100 -0.387 0.000 1.201 141 Y CB 1.010 39.084 38.460 -0.643 0.000 1.232 141 Y HN 0.462 8.651 8.280 -0.151 0.000 0.537 142 G N -0.381 108.268 108.800 -0.251 0.000 2.712 142 G HA2 -0.134 nan 3.960 nan 0.000 0.258 142 G HA3 -0.134 nan 3.960 nan 0.000 0.258 142 G C -0.523 174.418 174.900 0.069 0.000 1.241 142 G CA -0.388 44.590 45.100 -0.204 0.000 0.923 142 G HN -0.580 7.773 8.290 -0.151 -0.154 0.548 143 K N -0.543 119.976 120.400 0.198 0.000 2.344 143 K HA -0.274 nan 4.320 nan 0.000 0.260 143 K C 0.855 177.639 176.600 0.307 0.000 0.988 143 K CA 1.434 57.887 56.287 0.276 0.000 0.909 143 K CB 0.482 33.124 32.500 0.237 0.000 0.968 143 K HN 0.340 8.586 8.250 0.175 0.109 0.505 144 H N -2.466 116.649 119.070 0.074 0.000 2.551 144 H HA -0.086 nan 4.556 nan 0.000 0.271 144 H C -1.374 173.972 175.328 0.030 0.000 0.984 144 H CA -0.214 55.853 56.048 0.032 0.000 1.164 144 H CB 0.934 30.720 29.762 0.040 0.000 1.437 144 H HN 0.393 8.844 8.280 0.285 0.000 0.550 145 E N -5.078 115.216 120.200 0.156 0.000 2.500 145 E HA -0.018 nan 4.350 nan 0.000 0.288 145 E C -0.754 175.894 176.600 0.081 0.000 1.147 145 E CA -0.449 56.008 56.400 0.093 0.000 0.916 145 E CB 1.578 31.331 29.700 0.087 0.000 1.181 145 E HN -0.773 7.632 8.360 0.170 0.057 0.433 146 A N 5.034 127.889 122.820 0.059 0.000 1.901 146 A HA -0.353 nan 4.320 nan 0.000 0.227 146 A C 1.369 178.977 177.584 0.039 0.000 1.551 146 A CA 3.356 55.423 52.037 0.049 0.000 0.769 146 A CB -0.533 18.491 19.000 0.039 0.000 0.845 146 A HN 0.686 8.867 8.150 0.051 0.000 0.481 147 L N -3.348 117.891 121.223 0.027 0.000 2.549 147 L HA -0.188 nan 4.340 nan 0.000 0.230 147 L C 0.712 177.571 176.870 -0.018 0.000 1.162 147 L CA 0.522 55.365 54.840 0.004 0.000 0.834 147 L CB -0.464 41.599 42.059 0.006 0.000 0.947 147 L HN -0.101 8.147 8.230 0.031 0.000 0.452 148 S N 1.808 117.511 115.700 0.005 0.000 2.515 148 S HA -0.003 nan 4.470 nan 0.000 0.285 148 S C -0.587 173.934 174.600 -0.132 0.000 1.265 148 S CA -1.111 57.078 58.200 -0.018 0.000 1.079 148 S CB 1.096 64.334 63.200 0.063 0.000 0.877 148 S HN -0.555 7.712 8.310 0.036 0.065 0.493 149 P HA 0.096 nan 4.420 nan 0.000 0.242 149 P C -1.487 175.292 177.300 -0.868 0.000 1.197 149 P CA 0.671 63.396 63.100 -0.625 0.000 0.765 149 P CB 0.157 31.349 31.700 -0.847 0.000 0.936 150 F N -1.370 118.517 119.950 -0.105 0.000 2.577 150 F HA 0.196 nan 4.527 nan 0.000 0.318 150 F C -1.188 174.594 175.800 -0.030 0.000 1.065 150 F CA -1.460 56.457 58.000 -0.139 0.000 0.929 150 F CB 2.703 41.646 39.000 -0.095 0.000 1.237 150 F HN -0.582 7.558 8.300 -0.129 0.082 0.468 151 Y N 0.117 120.511 120.300 0.155 0.000 2.320 151 Y HA 0.149 nan 4.550 nan 0.000 0.324 151 Y C 0.012 175.879 175.900 -0.055 0.000 1.190 151 Y CA -2.368 55.728 58.100 -0.006 0.000 1.215 151 Y CB 0.786 39.186 38.460 -0.099 0.000 1.221 151 Y HN 0.127 8.534 8.280 0.211 0.000 0.486 152 S N 1.851 117.611 115.700 0.100 0.000 2.509 152 S HA -0.162 nan 4.470 nan 0.000 0.287 152 S C 0.629 175.302 174.600 0.122 0.000 1.248 152 S CA 0.725 58.980 58.200 0.093 0.000 1.089 152 S CB 0.454 63.887 63.200 0.389 0.000 0.900 152 S HN -0.157 8.223 8.310 0.116 0.000 0.496 153 E N 3.900 124.158 120.200 0.098 0.000 2.472 153 E HA -0.158 nan 4.350 nan 0.000 0.200 153 E C -0.220 176.503 176.600 0.205 0.000 1.046 153 E CA 0.606 57.056 56.400 0.083 0.000 0.871 153 E CB 0.013 29.707 29.700 -0.009 0.000 0.806 153 E HN 0.352 8.745 8.360 0.056 0.000 0.533 154 R N -1.442 119.217 120.500 0.266 0.000 2.673 154 R HA 0.403 nan 4.340 nan 0.000 0.281 154 R C -2.035 174.490 176.300 0.375 0.000 0.991 154 R CA -1.533 54.678 56.100 0.185 0.000 0.896 154 R CB 3.446 33.672 30.300 -0.125 0.000 1.201 154 R HN -0.843 7.586 8.270 0.375 0.066 0.457 155 L N 6.329 127.743 121.223 0.318 0.000 2.700 155 L HA -0.110 nan 4.340 nan 0.000 0.272 155 L C -1.888 175.088 176.870 0.177 0.000 1.176 155 L CA 0.816 55.843 54.840 0.311 0.000 0.961 155 L CB -0.077 42.094 42.059 0.187 0.000 1.249 155 L HN 0.586 8.908 8.230 0.154 0.000 0.487 156 K N 5.778 126.226 120.400 0.080 0.000 2.098 156 K HA 0.657 nan 4.320 nan 0.000 0.261 156 K C -1.474 175.079 176.600 -0.079 0.000 0.987 156 K CA -1.577 54.664 56.287 -0.076 0.000 0.916 156 K CB 0.834 33.211 32.500 -0.206 0.000 1.039 156 K HN 0.781 9.074 8.250 0.072 0.000 0.455 157 E N -1.582 118.544 120.200 -0.123 0.000 2.317 157 E HA 0.769 nan 4.350 nan 0.000 0.270 157 E C -2.405 173.989 176.600 -0.343 0.000 0.885 157 E CA -1.713 54.636 56.400 -0.086 0.000 0.760 157 E CB 3.801 33.621 29.700 0.200 0.000 1.227 157 E HN 0.576 8.717 8.360 -0.185 0.108 0.434 158 A N 0.846 123.447 122.820 -0.364 0.000 2.515 158 A HA 0.658 nan 4.320 nan 0.000 0.298 158 A C -2.498 174.895 177.584 -0.319 0.000 1.059 158 A CA -0.794 50.935 52.037 -0.513 0.000 0.698 158 A CB 3.709 22.526 19.000 -0.305 0.000 1.289 158 A HN 1.063 8.974 8.150 -0.225 0.104 0.404 159 H N 0.537 119.721 119.070 0.191 0.000 2.466 159 H HA 0.776 nan 4.556 nan 0.000 0.338 159 H C -0.575 174.861 175.328 0.179 0.000 1.091 159 H CA -1.379 54.771 56.048 0.169 0.000 1.207 159 H CB 1.750 31.617 29.762 0.174 0.000 1.466 159 H HN -0.208 8.112 8.280 0.066 0.000 0.493 160 V N -1.918 118.121 119.914 0.208 0.000 3.103 160 V HA 0.787 nan 4.120 nan 0.000 0.311 160 V C -1.943 174.237 176.094 0.143 0.000 1.322 160 V CA -2.690 59.711 62.300 0.169 0.000 1.063 160 V CB 4.088 35.999 31.823 0.147 0.000 1.090 160 V HN 0.710 8.890 8.190 0.172 0.113 0.462 161 R N -1.879 118.743 120.500 0.204 0.000 2.534 161 R HA 0.717 nan 4.340 nan 0.000 0.301 161 R C -0.230 176.232 176.300 0.269 0.000 0.961 161 R CA -1.851 54.387 56.100 0.230 0.000 0.871 161 R CB 2.983 33.472 30.300 0.315 0.000 1.170 161 R HN 0.406 8.723 8.270 0.269 0.114 0.446 162 L N 3.784 125.073 121.223 0.110 0.000 2.514 162 L HA -0.137 nan 4.340 nan 0.000 0.280 162 L C -0.732 176.137 176.870 -0.001 0.000 1.223 162 L CA 1.119 55.974 54.840 0.024 0.000 0.864 162 L CB -0.127 41.885 42.059 -0.078 0.000 1.118 162 L HN 0.090 8.362 8.230 0.070 0.000 0.494 163 Y N 4.521 124.644 120.300 -0.294 0.000 2.354 163 Y HA 0.031 nan 4.550 nan 0.000 0.322 163 Y C -1.754 173.747 175.900 -0.664 0.000 1.253 163 Y CA -1.993 55.763 58.100 -0.574 0.000 1.272 163 Y CB 0.044 38.323 38.460 -0.302 0.000 1.255 163 Y HN 0.481 8.738 8.280 0.115 0.093 0.500 164 P HA 0.218 nan 4.420 nan 0.000 0.278 164 P C 0.250 177.393 177.300 -0.262 0.000 1.238 164 P CA -0.559 62.229 63.100 -0.520 0.000 0.794 164 P CB 0.935 32.307 31.700 -0.546 0.000 0.955 165 S N 3.146 118.738 115.700 -0.181 0.000 2.392 165 S HA -0.377 nan 4.470 nan 0.000 0.232 165 S C 1.177 175.724 174.600 -0.088 0.000 1.041 165 S CA 4.137 62.271 58.200 -0.109 0.000 1.026 165 S CB -0.365 62.788 63.200 -0.079 0.000 0.845 165 S HN 0.602 8.798 8.310 -0.190 0.000 0.465 166 S N -0.246 115.402 115.700 -0.087 0.000 2.402 166 S HA -0.268 nan 4.470 nan 0.000 0.233 166 S C 1.159 175.698 174.600 -0.102 0.000 1.030 166 S CA 2.407 60.585 58.200 -0.037 0.000 1.003 166 S CB -0.139 63.057 63.200 -0.006 0.000 0.813 166 S HN 0.114 8.344 8.310 -0.106 0.016 0.477 167 R N -2.121 118.231 120.500 -0.247 0.000 2.223 167 R HA 0.129 nan 4.340 nan 0.000 0.198 167 R C 0.732 176.706 176.300 -0.544 0.000 0.984 167 R CA 0.398 56.096 56.100 -0.670 0.000 1.018 167 R CB 0.344 30.540 30.300 -0.173 0.000 0.945 167 R HN -0.225 7.796 8.270 -0.183 0.140 0.479 168 c N 1.543 120.018 118.600 -0.208 0.000 2.756 168 c HA 0.083 nan 4.570 nan 0.000 0.504 168 c C 0.511 174.584 174.090 -0.029 0.000 1.028 168 c CA -0.066 56.188 56.329 -0.125 0.000 1.167 168 c CB -3.231 39.221 42.510 -0.097 0.000 1.444 168 c HN -0.277 7.752 8.230 -0.160 0.105 0.577 169 Q N 3.374 123.235 119.800 0.101 0.000 2.000 169 Q HA -0.454 nan 4.340 nan 0.000 0.158 169 Q C 0.530 176.489 176.000 -0.068 0.000 2.328 169 Q CA 2.501 58.294 55.803 -0.018 0.000 1.025 169 Q CB -1.430 27.244 28.738 -0.107 0.000 1.031 169 Q HN 0.426 8.776 8.270 0.133 0.000 0.714 170 H N -1.272 117.835 119.070 0.063 0.000 2.502 170 H HA -0.010 nan 4.556 nan 0.000 0.283 170 H C -0.144 175.218 175.328 0.057 0.000 1.015 170 H CA 0.417 56.504 56.048 0.064 0.000 1.298 170 H CB 0.122 29.926 29.762 0.070 0.000 1.411 170 H HN 0.522 8.988 8.280 0.309 0.000 0.556 171 L N -0.679 120.654 121.223 0.183 0.000 2.719 171 L HA 0.239 nan 4.340 nan 0.000 0.236 171 L C -1.053 175.915 176.870 0.164 0.000 1.221 171 L CA -1.338 53.604 54.840 0.170 0.000 1.048 171 L CB -1.235 40.954 42.059 0.216 0.000 1.364 171 L HN -0.627 7.553 8.230 0.193 0.166 0.447 172 L N 0.504 121.793 121.223 0.110 0.000 3.948 172 L HA -0.524 nan 4.340 nan 0.000 0.453 172 L C -0.313 176.600 176.870 0.072 0.000 1.137 172 L CA 1.051 55.940 54.840 0.081 0.000 0.881 172 L CB -2.250 39.858 42.059 0.081 0.000 1.797 172 L HN 0.483 8.771 8.230 0.097 0.000 0.957 173 N N -7.484 111.260 118.700 0.073 0.000 2.961 173 N HA -0.431 nan 4.740 nan 0.000 0.223 173 N C 0.079 175.630 175.510 0.068 0.000 0.866 173 N CA 1.851 54.937 53.050 0.059 0.000 1.030 173 N CB -1.035 37.471 38.487 0.033 0.000 1.037 173 N HN 0.056 8.459 8.380 0.080 0.025 0.608 174 R N -0.848 119.705 120.500 0.088 0.000 2.817 174 R HA -0.093 nan 4.340 nan 0.000 0.264 174 R C 0.452 176.816 176.300 0.107 0.000 1.009 174 R CA 0.291 56.425 56.100 0.058 0.000 1.133 174 R CB 0.365 30.695 30.300 0.051 0.000 1.013 174 R HN -0.410 7.814 8.270 0.110 0.112 0.453 175 T N 0.140 114.723 114.554 0.049 0.000 2.910 175 T HA 0.432 nan 4.350 nan 0.000 0.293 175 T C -0.334 174.509 174.700 0.239 0.000 1.015 175 T CA 0.536 62.698 62.100 0.103 0.000 1.094 175 T CB 0.681 69.571 68.868 0.036 0.000 0.968 175 T HN 0.291 8.502 8.240 -0.048 0.000 0.521 176 V N 4.771 124.813 119.914 0.213 0.000 2.419 176 V HA 0.286 nan 4.120 nan 0.000 0.287 176 V C 0.207 176.394 176.094 0.154 0.000 1.017 176 V CA -0.750 61.695 62.300 0.241 0.000 0.844 176 V CB 0.724 32.657 31.823 0.182 0.000 1.011 176 V HN 0.148 8.429 8.190 0.151 0.000 0.429 177 T N 3.107 117.757 114.554 0.159 0.000 2.824 177 T HA 0.267 nan 4.350 nan 0.000 0.277 177 T C 0.170 174.920 174.700 0.083 0.000 0.975 177 T CA -1.724 60.440 62.100 0.108 0.000 0.966 177 T CB 1.850 70.785 68.868 0.111 0.000 1.054 177 T HN -0.018 8.351 8.240 0.215 0.000 0.533 178 D N -0.608 119.823 120.400 0.051 0.000 2.400 178 D HA 0.027 nan 4.640 nan 0.000 0.243 178 D C -0.422 175.887 176.300 0.015 0.000 1.184 178 D CA 0.934 54.949 54.000 0.024 0.000 0.853 178 D CB -0.888 39.914 40.800 0.003 0.000 0.944 178 D HN 0.303 8.701 8.370 0.046 0.000 0.501 179 N N -1.740 116.995 118.700 0.059 0.000 2.170 179 N HA 0.215 nan 4.740 nan 0.000 0.222 179 N C -1.445 174.153 175.510 0.146 0.000 1.218 179 N CA -0.423 52.682 53.050 0.091 0.000 0.889 179 N CB 2.338 40.926 38.487 0.168 0.000 1.083 179 N HN -0.605 7.723 8.380 0.089 0.106 0.520 180 M N -0.057 119.605 119.600 0.104 0.000 2.578 180 M HA 0.637 nan 4.480 nan 0.000 0.321 180 M C -1.804 174.510 176.300 0.025 0.000 1.182 180 M CA -0.017 55.330 55.300 0.080 0.000 0.965 180 M CB 3.530 36.195 32.600 0.110 0.000 1.694 180 M HN -0.703 7.572 8.290 0.083 0.065 0.461 181 L N -3.550 117.674 121.223 0.002 0.000 2.445 181 L HA 0.557 nan 4.340 nan 0.000 0.262 181 L C -2.460 174.390 176.870 -0.034 0.000 0.974 181 L CA -1.059 53.767 54.840 -0.024 0.000 0.822 181 L CB 3.883 45.928 42.059 -0.023 0.000 1.339 181 L HN 0.868 9.006 8.230 0.010 0.098 0.409 182 c N 2.566 121.108 118.600 -0.096 0.000 2.370 182 c HA 0.924 nan 4.570 nan 0.000 0.354 182 c C -1.003 173.011 174.090 -0.127 0.000 1.218 182 c CA -0.963 55.254 56.329 -0.187 0.000 2.154 182 c CB 1.177 43.465 42.510 -0.370 0.000 2.391 182 c HN 0.641 8.815 8.230 -0.093 0.000 0.540 183 A N 1.885 124.631 122.820 -0.124 0.000 2.565 183 A HA 0.754 nan 4.320 nan 0.000 0.298 183 A C -2.308 175.325 177.584 0.080 0.000 1.062 183 A CA 0.041 52.108 52.037 0.049 0.000 0.723 183 A CB 2.752 21.672 19.000 -0.133 0.000 1.282 183 A HN 0.289 8.371 8.150 -0.113 0.000 0.400 184 G N 0.596 109.558 108.800 0.271 0.000 2.490 184 G HA2 0.430 nan 3.960 nan 0.000 0.308 184 G HA3 0.430 nan 3.960 nan 0.000 0.308 184 G C -2.142 172.952 174.900 0.324 0.000 1.286 184 G CA 0.575 45.816 45.100 0.236 0.000 0.825 184 G HN 0.224 8.836 8.290 0.537 0.000 0.479 185 D N 0.458 120.989 120.400 0.218 0.000 2.359 185 D HA 0.054 nan 4.640 nan 0.000 0.284 185 D C 0.566 176.951 176.300 0.140 0.000 1.176 185 D CA -0.199 53.884 54.000 0.139 0.000 1.011 185 D CB 0.946 41.781 40.800 0.059 0.000 1.010 185 D HN 0.042 8.516 8.370 0.173 0.000 0.333 186 N N 1.729 120.449 118.700 0.032 0.000 1.703 186 N HA -0.337 nan 4.740 nan 0.000 0.308 186 N C -0.089 175.468 175.510 0.078 0.000 1.310 186 N CA 0.445 53.526 53.050 0.053 0.000 0.904 186 N CB -1.249 37.272 38.487 0.057 0.000 1.234 186 N HN 0.236 8.634 8.380 0.029 0.000 0.486 187 L N 3.138 124.400 121.223 0.065 0.000 2.371 187 L HA 0.047 nan 4.340 nan 0.000 0.272 187 L C 0.024 176.999 176.870 0.174 0.000 1.124 187 L CA -0.830 54.049 54.840 0.065 0.000 0.816 187 L CB 0.869 42.954 42.059 0.044 0.000 1.129 187 L HN 0.221 8.482 8.230 0.051 0.000 0.448 188 H N 1.724 120.793 119.070 -0.001 0.000 2.683 188 H HA -0.053 nan 4.556 nan 0.000 0.339 188 H C -1.561 173.765 175.328 -0.004 0.000 1.081 188 H CA 0.159 56.193 56.048 -0.023 0.000 1.432 188 H CB 1.187 30.936 29.762 -0.022 0.000 1.462 188 H HN -0.009 8.615 8.280 0.068 -0.302 0.557 189 D N 0.889 121.334 120.400 0.075 0.000 2.766 189 D HA 0.052 nan 4.640 nan 0.000 0.244 189 D C -2.338 173.953 176.300 -0.014 0.000 1.198 189 D CA 0.048 54.074 54.000 0.043 0.000 0.739 189 D CB 2.941 43.757 40.800 0.028 0.000 1.379 189 D HN -0.095 8.277 8.370 0.004 0.000 0.437 190 A N 0.971 123.779 122.820 -0.019 0.000 2.327 190 A HA 0.437 nan 4.320 nan 0.000 0.255 190 A C -1.790 175.761 177.584 -0.055 0.000 1.099 190 A CA -0.602 51.405 52.037 -0.050 0.000 0.801 190 A CB 1.243 20.201 19.000 -0.069 0.000 1.062 190 A HN 0.337 8.493 8.150 0.010 0.000 0.496 191 c N -2.501 116.079 118.600 -0.034 0.000 3.320 191 c HA 0.254 nan 4.570 nan 0.000 0.335 191 c C -1.370 172.735 174.090 0.025 0.000 1.430 191 c CA -0.995 55.333 56.329 -0.001 0.000 1.271 191 c CB 3.641 46.169 42.510 0.030 0.000 1.609 191 c HN 0.239 8.722 8.230 -0.034 -0.274 0.457 192 Q N 3.040 122.877 119.800 0.063 0.000 2.478 192 Q HA -0.272 nan 4.340 nan 0.000 0.323 192 Q C 0.674 176.744 176.000 0.117 0.000 1.087 192 Q CA 2.837 58.705 55.803 0.109 0.000 1.056 192 Q CB -0.582 28.246 28.738 0.150 0.000 1.018 192 Q HN 0.838 9.144 8.270 0.060 0.000 0.387 193 G N 4.149 112.979 108.800 0.051 0.000 2.316 193 G HA2 -0.327 nan 3.960 nan 0.000 0.203 193 G HA3 -0.327 nan 3.960 nan 0.000 0.203 193 G C -0.207 174.705 174.900 0.020 0.000 0.999 193 G CA 0.339 45.383 45.100 -0.094 0.000 0.649 193 G HN 0.615 8.944 8.290 0.065 0.000 0.489 194 D N 1.467 121.864 120.400 -0.004 0.000 2.347 194 D HA 0.046 nan 4.640 nan 0.000 0.213 194 D C 0.108 176.403 176.300 -0.009 0.000 0.985 194 D CA 1.222 55.215 54.000 -0.012 0.000 0.879 194 D CB 0.488 41.267 40.800 -0.037 0.000 0.919 194 D HN 0.384 8.561 8.370 0.000 0.193 0.526 195 S N -1.549 114.148 115.700 -0.006 0.000 2.563 195 S HA -0.084 nan 4.470 nan 0.000 0.284 195 S C 1.178 175.736 174.600 -0.070 0.000 1.331 195 S CA 2.100 60.293 58.200 -0.012 0.000 1.047 195 S CB 0.226 63.447 63.200 0.035 0.000 0.859 195 S HN -0.332 7.946 8.310 0.010 0.038 0.514 196 G N 3.637 112.410 108.800 -0.044 0.000 2.199 196 G HA2 -0.417 nan 3.960 nan 0.000 0.254 196 G HA3 -0.417 nan 3.960 nan 0.000 0.254 196 G C -0.868 174.033 174.900 0.001 0.000 0.982 196 G CA 0.394 45.471 45.100 -0.040 0.000 0.632 196 G HN 0.137 8.424 8.290 -0.004 0.000 0.529 197 G N 0.155 108.958 108.800 0.006 0.000 2.580 197 G HA2 0.364 nan 3.960 nan 0.000 0.278 197 G HA3 0.364 nan 3.960 nan 0.000 0.278 197 G C -2.781 172.156 174.900 0.063 0.000 1.212 197 G CA -2.192 42.921 45.100 0.023 0.000 0.939 197 G HN -0.591 7.602 8.290 -0.003 0.095 0.513 198 P HA 0.645 nan 4.420 nan 0.000 0.285 198 P C -2.122 175.218 177.300 0.066 0.000 1.280 198 P CA -1.104 62.046 63.100 0.083 0.000 0.862 198 P CB 2.159 33.937 31.700 0.130 0.000 1.153 199 L N 0.630 121.856 121.223 0.005 0.000 2.492 199 L HA 0.469 nan 4.340 nan 0.000 0.258 199 L C -2.322 174.468 176.870 -0.134 0.000 1.028 199 L CA -0.693 54.075 54.840 -0.121 0.000 0.900 199 L CB 1.068 42.889 42.059 -0.397 0.000 1.191 199 L HN -0.357 7.870 8.230 -0.005 0.000 0.459 200 V N 1.052 120.910 119.914 -0.092 0.000 2.837 200 V HA 0.800 nan 4.120 nan 0.000 0.310 200 V C -1.540 174.498 176.094 -0.093 0.000 1.059 200 V CA -3.332 58.909 62.300 -0.099 0.000 1.004 200 V CB 2.527 34.310 31.823 -0.067 0.000 1.045 200 V HN 0.139 8.288 8.190 -0.069 0.000 0.465 201 c N 1.190 119.732 118.600 -0.096 0.000 2.797 201 c HA 0.770 nan 4.570 nan 0.000 0.306 201 c C -1.469 172.579 174.090 -0.071 0.000 1.207 201 c CA -1.192 55.091 56.329 -0.076 0.000 1.507 201 c CB 3.146 45.608 42.510 -0.080 0.000 2.028 201 c HN 0.129 8.290 8.230 -0.116 0.000 0.475 202 L N 1.896 123.088 121.223 -0.053 0.000 2.416 202 L HA 0.278 nan 4.340 nan 0.000 0.272 202 L C -1.508 175.334 176.870 -0.048 0.000 1.161 202 L CA 0.408 55.220 54.840 -0.047 0.000 0.845 202 L CB 0.714 42.752 42.059 -0.035 0.000 1.119 202 L HN 0.494 8.695 8.230 -0.047 0.000 0.464 203 N N 5.875 124.545 118.700 -0.049 0.000 2.648 203 N HA 0.002 nan 4.740 nan 0.000 0.272 203 N C -2.058 173.427 175.510 -0.041 0.000 1.118 203 N CA 0.554 53.576 53.050 -0.046 0.000 0.973 203 N CB 1.470 39.922 38.487 -0.057 0.000 1.565 203 N HN 0.731 9.080 8.380 -0.052 0.000 0.542 204 D N 5.111 125.493 120.400 -0.030 0.000 2.737 204 D HA -0.217 nan 4.640 nan 0.000 0.243 204 D C -0.281 176.008 176.300 -0.019 0.000 1.109 204 D CA 1.022 55.008 54.000 -0.024 0.000 0.702 204 D CB -1.421 39.362 40.800 -0.028 0.000 1.068 204 D HN 0.729 9.082 8.370 -0.027 0.000 0.432 205 G N -3.611 105.181 108.800 -0.014 0.000 2.216 205 G HA2 -0.498 nan 3.960 nan 0.000 0.269 205 G HA3 -0.498 nan 3.960 nan 0.000 0.269 205 G C -1.037 173.862 174.900 -0.001 0.000 0.981 205 G CA 0.634 45.731 45.100 -0.004 0.000 0.658 205 G HN 0.210 8.491 8.290 -0.015 0.000 0.539 206 R N -3.219 117.270 120.500 -0.019 0.000 2.919 206 R HA 0.436 nan 4.340 nan 0.000 0.260 206 R C -1.295 174.968 176.300 -0.061 0.000 1.067 206 R CA -3.587 52.495 56.100 -0.029 0.000 1.003 206 R CB 2.084 32.356 30.300 -0.048 0.000 1.192 206 R HN -0.684 7.377 8.270 -0.029 0.192 0.488 207 M N 0.462 120.000 119.600 -0.103 0.000 2.108 207 M HA 0.501 nan 4.480 nan 0.000 0.354 207 M C -0.602 175.525 176.300 -0.289 0.000 1.229 207 M CA -1.700 53.498 55.300 -0.169 0.000 1.081 207 M CB -0.320 32.190 32.600 -0.151 0.000 1.606 207 M HN 0.098 8.197 8.290 -0.093 0.134 0.467 208 T N 5.667 120.093 114.554 -0.215 0.000 2.807 208 T HA 0.588 nan 4.350 nan 0.000 0.279 208 T C -1.418 173.162 174.700 -0.199 0.000 0.993 208 T CA -0.361 61.613 62.100 -0.210 0.000 0.970 208 T CB 2.122 70.910 68.868 -0.134 0.000 0.950 208 T HN 0.862 9.007 8.240 -0.157 0.000 0.441 209 L N 7.248 128.344 121.223 -0.211 0.000 2.462 209 L HA -0.040 nan 4.340 nan 0.000 0.272 209 L C -1.319 175.490 176.870 -0.101 0.000 1.166 209 L CA 1.290 56.037 54.840 -0.155 0.000 0.880 209 L CB 0.606 42.587 42.059 -0.129 0.000 1.142 209 L HN 0.343 8.437 8.230 -0.226 0.000 0.473 210 V N 5.866 125.723 119.914 -0.095 0.000 3.090 210 V HA 0.397 nan 4.120 nan 0.000 0.237 210 V C -0.916 175.145 176.094 -0.055 0.000 1.209 210 V CA 0.771 63.022 62.300 -0.082 0.000 1.209 210 V CB 2.275 34.029 31.823 -0.114 0.000 0.971 210 V HN 0.397 8.524 8.190 -0.106 0.000 0.477 211 G N -3.222 105.540 108.800 -0.062 0.000 2.690 211 G HA2 0.654 nan 3.960 nan 0.000 0.291 211 G HA3 0.654 nan 3.960 nan 0.000 0.291 211 G C -3.438 171.514 174.900 0.086 0.000 1.403 211 G CA -0.699 44.409 45.100 0.013 0.000 0.864 211 G HN -0.571 7.662 8.290 -0.094 0.000 0.480 212 I N -0.345 120.307 120.570 0.135 0.000 2.493 212 I HA 0.469 nan 4.170 nan 0.000 0.298 212 I C -0.153 176.058 176.117 0.157 0.000 0.998 212 I CA -1.641 59.729 61.300 0.118 0.000 1.137 212 I CB 3.296 41.314 38.000 0.030 0.000 1.310 212 I HN -0.273 8.089 8.210 0.123 -0.078 0.445 213 I N 6.978 127.613 120.570 0.108 0.000 2.578 213 I HA -0.265 nan 4.170 nan 0.000 0.286 213 I C -0.382 175.666 176.117 -0.115 0.000 1.126 213 I CA 1.777 63.011 61.300 -0.111 0.000 1.380 213 I CB -1.598 36.365 38.000 -0.060 0.000 1.408 213 I HN 0.142 8.419 8.210 0.112 0.000 0.532 214 S N 9.702 125.252 115.700 -0.250 0.000 2.877 214 S HA 0.334 nan 4.470 nan 0.000 0.230 214 S C -0.218 174.242 174.600 -0.233 0.000 0.999 214 S CA 0.977 59.097 58.200 -0.134 0.000 0.866 214 S CB 2.532 65.721 63.200 -0.018 0.000 0.819 214 S HN 0.143 8.162 8.310 -0.485 0.000 0.607 215 W N -1.412 119.604 121.300 -0.474 0.000 2.959 215 W HA 0.260 nan 4.660 nan 0.000 0.358 215 W C -2.372 173.939 176.519 -0.347 0.000 1.228 215 W CA -0.448 56.591 57.345 -0.510 0.000 1.183 215 W CB 1.346 30.372 29.460 -0.722 0.000 1.467 215 W HN -0.166 7.655 8.180 -0.599 0.000 0.578 216 G N -1.487 107.406 108.800 0.155 0.000 2.404 216 G HA2 0.105 nan 3.960 nan 0.000 0.298 216 G HA3 0.105 nan 3.960 nan 0.000 0.298 216 G C -1.400 173.574 174.900 0.123 0.000 1.577 216 G CA -0.479 44.624 45.100 0.005 0.000 0.847 216 G HN -0.272 8.179 8.290 0.269 0.000 0.598 220 c N 2.200 120.811 118.600 0.017 0.000 3.327 220 c HA 0.195 nan 4.570 nan 0.000 0.281 220 c C -1.330 172.771 174.090 0.017 0.000 2.479 220 c CA -1.256 55.079 56.329 0.010 0.000 1.427 220 c CB -0.732 41.790 42.510 0.021 0.000 2.734 220 c HN 0.211 8.456 8.230 0.024 0.000 0.491 221 Q N -0.070 119.747 119.800 0.028 0.000 2.503 221 Q HA 0.161 nan 4.340 nan 0.000 0.268 221 Q C -1.806 174.221 176.000 0.044 0.000 0.982 221 Q CA 0.050 55.873 55.803 0.034 0.000 0.907 221 Q CB 3.520 32.278 28.738 0.034 0.000 1.467 221 Q HN -0.673 7.609 8.270 0.021 0.000 0.394 222 K N 5.498 125.925 120.400 0.046 0.000 2.484 222 K HA -0.228 nan 4.320 nan 0.000 0.280 222 K C -0.652 175.993 176.600 0.074 0.000 1.013 222 K CA 1.438 57.757 56.287 0.054 0.000 1.029 222 K CB -0.242 32.284 32.500 0.042 0.000 0.902 222 K HN 0.329 8.603 8.250 0.040 0.000 0.481 223 D N -2.638 117.823 120.400 0.102 0.000 3.006 223 D HA -0.452 nan 4.640 nan 0.000 0.208 223 D C -0.806 175.591 176.300 0.161 0.000 1.116 223 D CA 1.246 55.337 54.000 0.151 0.000 0.998 223 D CB -1.434 39.444 40.800 0.129 0.000 1.124 223 D HN 0.532 8.961 8.370 0.099 0.000 0.413 224 V N 1.901 121.871 119.914 0.094 0.000 2.328 224 V HA 0.319 nan 4.120 nan 0.000 0.278 224 V C -1.810 174.242 176.094 -0.069 0.000 1.021 224 V CA -2.935 59.383 62.300 0.030 0.000 0.838 224 V CB 0.434 32.273 31.823 0.027 0.000 0.999 224 V HN -0.538 7.627 8.190 0.081 0.074 0.447 225 P HA 0.152 nan 4.420 nan 0.000 0.275 225 P C -1.265 175.837 177.300 -0.330 0.000 1.266 225 P CA -0.640 62.189 63.100 -0.452 0.000 0.793 225 P CB 1.419 32.526 31.700 -0.989 0.000 1.074 226 G N -3.325 105.299 108.800 -0.294 0.000 2.417 226 G HA2 0.463 nan 3.960 nan 0.000 0.334 226 G HA3 0.463 nan 3.960 nan 0.000 0.334 226 G C -1.451 173.144 174.900 -0.507 0.000 1.150 226 G CA -1.504 43.366 45.100 -0.384 0.000 0.923 226 G HN -0.456 7.703 8.290 -0.220 0.000 0.485 227 V N 1.667 121.073 119.914 -0.845 0.000 2.398 227 V HA 0.677 nan 4.120 nan 0.000 0.286 227 V C -0.968 174.698 176.094 -0.712 0.000 1.026 227 V CA -1.122 60.667 62.300 -0.852 0.000 0.868 227 V CB -0.088 30.763 31.823 -1.620 0.000 0.982 227 V HN 0.650 8.271 8.190 -0.949 0.000 0.443 228 Y N 6.066 126.185 120.300 -0.301 0.000 2.587 228 Y HA 0.547 nan 4.550 nan 0.000 0.337 228 Y C -0.281 175.563 175.900 -0.092 0.000 1.065 228 Y CA -2.548 55.452 58.100 -0.168 0.000 1.126 228 Y CB 3.716 42.100 38.460 -0.126 0.000 1.279 228 Y HN 1.126 9.325 8.280 0.051 0.112 0.489 229 T N 2.696 117.322 114.554 0.120 0.000 2.780 229 T HA 0.165 nan 4.350 nan 0.000 0.294 229 T C -0.179 174.594 174.700 0.122 0.000 0.949 229 T CA -0.500 61.657 62.100 0.095 0.000 1.074 229 T CB -0.244 68.616 68.868 -0.013 0.000 0.910 229 T HN 0.713 8.969 8.240 0.126 0.061 0.501 230 K N 7.303 127.800 120.400 0.162 0.000 2.165 230 K HA -0.062 nan 4.320 nan 0.000 0.270 230 K C 1.168 177.876 176.600 0.181 0.000 1.091 230 K CA 0.402 56.760 56.287 0.119 0.000 1.019 230 K CB -0.978 31.562 32.500 0.068 0.000 1.101 230 K HN 0.686 8.934 8.250 0.193 0.118 0.397 231 V N 4.343 124.331 119.914 0.122 0.000 2.317 231 V HA -0.530 nan 4.120 nan 0.000 0.251 231 V C 2.043 178.214 176.094 0.128 0.000 1.065 231 V CA 4.103 66.482 62.300 0.133 0.000 1.049 231 V CB -0.931 30.926 31.823 0.055 0.000 0.651 231 V HN 0.153 8.386 8.190 0.072 0.000 0.450 232 T N -2.556 112.032 114.554 0.056 0.000 2.635 232 T HA -0.419 nan 4.350 nan 0.000 0.267 232 T C 2.095 176.791 174.700 -0.006 0.000 1.040 232 T CA 3.781 65.891 62.100 0.017 0.000 1.156 232 T CB -0.737 68.123 68.868 -0.013 0.000 0.863 232 T HN 0.206 8.458 8.240 0.039 0.012 0.430 233 N N 2.058 120.722 118.700 -0.060 0.000 2.205 233 N HA -0.248 nan 4.740 nan 0.000 0.186 233 N C 1.170 176.485 175.510 -0.325 0.000 1.015 233 N CA 2.509 55.419 53.050 -0.234 0.000 0.862 233 N CB -0.252 37.995 38.487 -0.400 0.000 0.986 233 N HN -0.145 8.220 8.380 -0.026 0.000 0.429 234 Y N -3.303 117.000 120.300 0.006 0.000 2.493 234 Y HA 0.048 nan 4.550 nan 0.000 0.275 234 Y C 0.483 176.469 175.900 0.143 0.000 1.183 234 Y CA -0.597 57.536 58.100 0.056 0.000 1.258 234 Y CB -0.693 37.735 38.460 -0.052 0.000 1.108 234 Y HN -0.645 7.600 8.280 0.138 0.118 0.521 235 L N 0.806 122.131 121.223 0.170 0.000 1.978 235 L HA -0.581 nan 4.340 nan 0.000 0.218 235 L C 1.333 178.287 176.870 0.140 0.000 1.075 235 L CA 4.313 59.230 54.840 0.129 0.000 0.767 235 L CB -0.457 41.636 42.059 0.057 0.000 0.890 235 L HN -0.474 7.625 8.230 0.097 0.190 0.434 236 D N -2.745 117.730 120.400 0.125 0.000 2.123 236 D HA -0.341 nan 4.640 nan 0.000 0.196 236 D C 1.558 177.959 176.300 0.169 0.000 0.992 236 D CA 2.715 56.780 54.000 0.107 0.000 0.833 236 D CB -1.227 39.621 40.800 0.080 0.000 0.954 236 D HN 0.105 8.535 8.370 0.100 0.000 0.455 237 W N 0.881 122.234 121.300 0.087 0.000 2.358 237 W HA -0.318 nan 4.660 nan 0.000 0.303 237 W C 1.773 178.346 176.519 0.090 0.000 1.208 237 W CA 3.312 60.738 57.345 0.135 0.000 1.274 237 W CB 0.367 30.001 29.460 0.289 0.000 1.138 237 W HN -0.545 7.889 8.180 0.422 0.000 0.515 238 I N -1.823 119.019 120.570 0.453 0.000 2.361 238 I HA -0.582 nan 4.170 nan 0.000 0.251 238 I C 1.586 177.681 176.117 -0.036 0.000 1.133 238 I CA 3.458 64.910 61.300 0.253 0.000 1.413 238 I CB -0.374 37.778 38.000 0.253 0.000 1.073 238 I HN 0.137 8.660 8.210 0.523 0.000 0.424 239 R N -1.483 119.002 120.500 -0.025 0.000 2.060 239 R HA -0.230 nan 4.340 nan 0.000 0.225 239 R C 2.006 178.193 176.300 -0.188 0.000 1.155 239 R CA 1.807 57.842 56.100 -0.109 0.000 0.930 239 R CB -0.453 29.815 30.300 -0.053 0.000 0.829 239 R HN -0.352 7.825 8.270 0.064 0.131 0.433 240 D N -0.724 119.581 120.400 -0.157 0.000 2.116 240 D HA -0.298 nan 4.640 nan 0.000 0.193 240 D C 1.376 177.502 176.300 -0.290 0.000 0.998 240 D CA 2.807 56.692 54.000 -0.191 0.000 0.836 240 D CB -0.109 40.600 40.800 -0.151 0.000 0.951 240 D HN 0.186 8.498 8.370 -0.096 0.000 0.449 241 N N -3.166 115.284 118.700 -0.417 0.000 2.513 241 N HA -0.256 nan 4.740 nan 0.000 0.187 241 N C 0.444 175.662 175.510 -0.488 0.000 1.056 241 N CA 1.642 54.398 53.050 -0.489 0.000 0.907 241 N CB 0.370 38.382 38.487 -0.792 0.000 0.954 241 N HN -0.380 7.739 8.380 -0.436 0.000 0.445 242 M N 1.149 120.385 119.600 -0.607 0.000 2.923 242 M HA -0.000 nan 4.480 nan 0.000 0.311 242 M C -1.574 174.476 176.300 -0.417 0.000 1.376 242 M CA 0.029 54.811 55.300 -0.864 0.000 1.468 242 M CB -0.736 31.274 32.600 -0.984 0.000 1.151 242 M HN -0.329 7.499 8.290 -0.486 0.170 0.517 243 R N 4.862 125.221 120.500 -0.236 0.000 2.338 243 R HA 0.303 nan 4.340 nan 0.000 0.317 243 R C -1.451 174.822 176.300 -0.045 0.000 0.968 243 R CA -3.724 52.302 56.100 -0.124 0.000 0.849 243 R CB -0.366 29.877 30.300 -0.094 0.000 1.128 243 R HN -0.593 7.565 8.270 -0.188 0.000 0.448 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 244 P CB 0.000 31.689 31.700 -0.018 0.000 0.726