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 1jsm_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQICIGYHAN NSTEQVDTIM EKNVTVTHAQ DILEKTHNGK LcDLNGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF LNVPEWSYIV EKDNPVNGLc YPENFNDYEE DATA SEQUENCE LKHLLSSTNH FEKIRIIPRS SWSNHDASSG VSSAcPYNGR SSFFRNVVWL DATA SEQUENCE IKKNNAYPTI KRSYNNTNQE DLLILWGIHH PNDAAEQTKL YQNPTTYVSV DATA SEQUENCE GTSTLNQRSV PEIATRPKVN GQSGRMEFFW TILKPNDAIN FESNGNFIAP DATA SEQUENCE EYAYKIVKKG GSAIMKSGLE YGNcNTKcQT PMGAINSSMP FHNIHPLTIG DATA SEQUENCE EcPKYVKSGR LVLATGLRNV P 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 Q N 0.592 120.391 119.800 -0.003 0.000 2.423 2 Q HA 0.803 5.143 4.340 0.000 0.000 0.278 2 Q C -1.211 174.787 176.000 -0.003 0.000 1.097 2 Q CA -1.167 54.634 55.803 -0.003 0.000 0.809 2 Q CB 3.276 32.011 28.738 -0.005 0.000 1.391 2 Q HN 0.451 nan 8.270 nan 0.000 0.428 3 I N 0.898 121.467 120.570 -0.002 0.000 2.478 3 I HA 0.420 4.591 4.170 0.000 0.000 0.287 3 I C -1.622 174.493 176.117 -0.002 0.000 1.042 3 I CA -0.454 60.845 61.300 -0.002 0.000 1.067 3 I CB 1.122 39.122 38.000 0.001 0.000 1.233 3 I HN 0.716 nan 8.210 nan 0.000 0.431 4 C N 7.140 126.437 119.300 -0.005 0.000 2.507 4 C HA 0.636 5.096 4.460 0.000 0.000 0.319 4 C C -0.237 174.750 174.990 -0.004 0.000 1.208 4 C CA -0.970 58.044 59.018 -0.008 0.000 1.619 4 C CB 1.220 28.948 27.740 -0.019 0.000 2.230 4 C HN 0.462 nan 8.230 nan 0.000 0.492 5 I N 2.585 123.157 120.570 0.003 0.000 2.385 5 I HA 0.680 4.850 4.170 0.000 0.000 0.294 5 I C 0.700 176.821 176.117 0.008 0.000 0.988 5 I CA 0.713 62.023 61.300 0.017 0.000 1.265 5 I CB 0.787 38.808 38.000 0.035 0.000 1.388 5 I HN 0.971 nan 8.210 nan 0.000 0.480 6 G N 5.558 114.364 108.800 0.009 0.000 2.721 6 G HA2 0.683 4.643 3.960 0.000 0.000 0.296 6 G HA3 0.683 4.643 3.960 0.000 0.000 0.296 6 G C -1.966 172.963 174.900 0.048 0.000 1.383 6 G CA -0.445 44.617 45.100 -0.062 0.000 0.788 6 G HN 0.485 nan 8.290 nan 0.000 0.500 7 Y N -1.881 118.442 120.300 0.039 0.000 2.553 7 Y HA 0.764 5.314 4.550 0.000 0.000 0.347 7 Y C -0.111 175.841 175.900 0.086 0.000 1.019 7 Y CA -1.628 56.511 58.100 0.065 0.000 1.032 7 Y CB 0.809 39.301 38.460 0.053 0.000 1.284 7 Y HN 0.807 nan 8.280 nan 0.000 0.466 8 H N 1.422 120.628 119.070 0.228 0.000 2.929 8 H HA 0.567 5.123 4.556 0.000 0.000 0.358 8 H C -0.910 174.531 175.328 0.189 0.000 1.111 8 H CA 0.722 56.866 56.048 0.159 0.000 1.409 8 H CB 0.591 30.448 29.762 0.159 0.000 1.373 8 H HN 1.050 nan 8.280 nan 0.000 0.610 9 A N 3.877 126.228 122.820 -0.782 0.000 2.574 9 A HA 0.535 4.855 4.320 0.000 0.000 0.297 9 A C -1.154 176.031 177.584 -0.665 0.000 1.062 9 A CA -0.388 51.344 52.037 -0.508 0.000 0.686 9 A CB 1.432 20.315 19.000 -0.194 0.000 1.285 9 A HN 1.017 nan 8.150 nan 0.000 0.403 10 N N -0.588 117.913 118.700 -0.331 0.000 3.439 10 N HA 0.313 5.053 4.740 0.000 0.000 0.313 10 N C -0.545 174.911 175.510 -0.091 0.000 1.598 10 N CA -0.278 52.672 53.050 -0.166 0.000 0.830 10 N CB 0.091 38.548 38.487 -0.050 0.000 1.849 10 N HN 0.386 nan 8.380 nan 0.000 0.598 11 N N -1.495 117.173 118.700 -0.054 0.000 2.313 11 N HA 0.137 4.877 4.740 0.000 0.000 0.207 11 N C -0.355 175.128 175.510 -0.045 0.000 1.141 11 N CA -0.374 52.651 53.050 -0.042 0.000 0.830 11 N CB -0.052 38.420 38.487 -0.025 0.000 1.008 11 N HN 0.494 nan 8.380 nan 0.000 0.481 12 S N -0.445 115.216 115.700 -0.065 0.000 2.558 12 S HA -0.000 4.470 4.470 0.000 0.000 0.291 12 S C 1.005 175.577 174.600 -0.047 0.000 1.306 12 S CA 0.309 58.467 58.200 -0.070 0.000 1.056 12 S CB 0.417 63.548 63.200 -0.114 0.000 0.836 12 S HN 0.440 nan 8.310 nan 0.000 0.504 13 T N 3.118 117.650 114.554 -0.037 0.000 3.003 13 T HA 0.202 4.552 4.350 0.000 0.000 0.261 13 T C 0.107 174.793 174.700 -0.022 0.000 1.003 13 T CA -0.264 61.820 62.100 -0.026 0.000 0.917 13 T CB -0.143 68.713 68.868 -0.020 0.000 1.084 13 T HN 0.703 nan 8.240 nan 0.000 0.522 14 E N 2.276 122.460 120.200 -0.026 0.000 2.452 14 E HA 0.090 4.440 4.350 0.000 0.000 0.261 14 E C -0.308 176.283 176.600 -0.014 0.000 0.987 14 E CA 0.723 57.112 56.400 -0.018 0.000 0.926 14 E CB 0.586 30.275 29.700 -0.017 0.000 0.934 14 E HN 0.597 nan 8.360 nan 0.000 0.452 15 Q N 0.680 120.474 119.800 -0.011 0.000 2.397 15 Q HA 0.528 4.868 4.340 0.000 0.000 0.275 15 Q C -0.717 175.276 176.000 -0.011 0.000 1.090 15 Q CA -0.799 54.997 55.803 -0.011 0.000 0.809 15 Q CB 2.527 31.258 28.738 -0.013 0.000 1.362 15 Q HN 0.435 nan 8.270 nan 0.000 0.431 16 V N -2.213 117.694 119.914 -0.011 0.000 3.102 16 V HA 0.682 4.802 4.120 0.000 0.000 0.312 16 V C -1.220 174.863 176.094 -0.018 0.000 1.135 16 V CA -0.864 61.427 62.300 -0.015 0.000 1.022 16 V CB 2.424 34.242 31.823 -0.009 0.000 1.056 16 V HN 0.630 nan 8.190 nan 0.000 0.436 17 D N 1.107 121.493 120.400 -0.024 0.000 2.350 17 D HA 0.803 5.443 4.640 0.000 0.000 0.238 17 D C -0.072 176.213 176.300 -0.025 0.000 0.989 17 D CA 0.086 54.071 54.000 -0.025 0.000 0.921 17 D CB 2.194 42.976 40.800 -0.030 0.000 1.297 17 D HN 1.122 nan 8.370 nan 0.000 0.490 18 T N -2.484 112.056 114.554 -0.023 0.000 2.838 18 T HA 0.372 4.722 4.350 0.000 0.000 0.292 18 T C 1.246 175.933 174.700 -0.022 0.000 1.113 18 T CA -0.716 61.370 62.100 -0.022 0.000 1.008 18 T CB 0.805 69.662 68.868 -0.019 0.000 1.259 18 T HN 0.059 nan 8.240 nan 0.000 0.520 19 I N 0.199 120.757 120.570 -0.021 0.000 2.179 19 I HA -0.081 4.089 4.170 0.000 0.000 0.242 19 I C 2.345 178.451 176.117 -0.017 0.000 1.088 19 I CA 1.802 63.090 61.300 -0.019 0.000 1.357 19 I CB -1.087 36.903 38.000 -0.017 0.000 1.051 19 I HN 0.689 nan 8.210 nan 0.000 0.409 20 M N -0.628 118.963 119.600 -0.016 0.000 2.541 20 M HA 0.039 4.519 4.480 0.000 0.000 0.252 20 M C 0.452 176.743 176.300 -0.014 0.000 1.125 20 M CA 0.493 55.785 55.300 -0.014 0.000 1.091 20 M CB 0.305 32.897 32.600 -0.013 0.000 1.420 20 M HN 0.188 nan 8.290 nan 0.000 0.486 21 E N 0.705 120.896 120.200 -0.016 0.000 2.347 21 E HA 0.282 4.632 4.350 0.000 0.000 0.285 21 E C -1.437 175.153 176.600 -0.016 0.000 0.925 21 E CA -0.501 55.890 56.400 -0.015 0.000 0.779 21 E CB 1.935 31.627 29.700 -0.014 0.000 1.233 21 E HN 0.025 nan 8.360 nan 0.000 0.414 22 K N 2.433 122.824 120.400 -0.016 0.000 2.123 22 K HA 0.397 4.718 4.320 0.000 0.000 0.248 22 K C -0.401 176.190 176.600 -0.016 0.000 0.969 22 K CA -0.950 55.326 56.287 -0.017 0.000 0.882 22 K CB 0.736 33.225 32.500 -0.018 0.000 1.080 22 K HN 0.552 nan 8.250 nan 0.000 0.441 23 N N 0.071 118.761 118.700 -0.016 0.000 2.727 23 N HA -0.150 4.591 4.740 0.000 0.000 0.251 23 N C -1.118 174.384 175.510 -0.013 0.000 1.040 23 N CA 0.386 53.428 53.050 -0.015 0.000 0.712 23 N CB -1.307 37.172 38.487 -0.013 0.000 0.912 23 N HN 0.223 nan 8.380 nan 0.000 0.545 24 V N 1.021 120.927 119.914 -0.013 0.000 2.432 24 V HA 0.152 4.272 4.120 0.000 0.000 0.271 24 V C 1.031 177.118 176.094 -0.010 0.000 1.046 24 V CA -0.261 62.032 62.300 -0.012 0.000 0.945 24 V CB 1.435 33.249 31.823 -0.013 0.000 0.992 24 V HN 0.246 nan 8.190 nan 0.000 0.471 25 T N 5.703 120.251 114.554 -0.010 0.000 2.870 25 T HA 0.429 4.779 4.350 0.000 0.000 0.300 25 T C -0.014 174.682 174.700 -0.007 0.000 0.989 25 T CA -0.151 61.943 62.100 -0.011 0.000 1.139 25 T CB 0.974 69.835 68.868 -0.013 0.000 0.920 25 T HN 0.726 nan 8.240 nan 0.000 0.537 26 V N 0.520 120.431 119.914 -0.006 0.000 3.001 26 V HA 0.632 4.752 4.120 0.000 0.000 0.314 26 V C 1.264 177.353 176.094 -0.007 0.000 1.099 26 V CA -0.553 61.752 62.300 0.009 0.000 0.989 26 V CB 1.333 33.172 31.823 0.027 0.000 1.040 26 V HN 0.859 nan 8.190 nan 0.000 0.434 27 T N -0.793 113.777 114.554 0.027 0.000 2.915 27 T HA 0.023 4.374 4.350 0.000 0.000 0.269 27 T C 0.496 174.933 174.700 -0.438 0.000 1.071 27 T CA 1.682 63.737 62.100 -0.075 0.000 1.132 27 T CB -0.584 68.415 68.868 0.219 0.000 0.878 27 T HN 0.946 nan 8.240 nan 0.000 0.479 28 H N -0.228 118.877 119.070 0.060 0.000 3.038 28 H HA 0.788 5.344 4.556 0.000 0.000 0.362 28 H C -0.565 174.778 175.328 0.026 0.000 1.167 28 H CA -0.379 55.694 56.048 0.043 0.000 1.197 28 H CB 1.887 31.673 29.762 0.040 0.000 1.840 28 H HN 0.460 nan 8.280 nan 0.000 0.540 29 A N 1.525 124.416 122.820 0.117 0.000 2.609 29 A HA 0.680 5.000 4.320 0.000 0.000 0.291 29 A C -1.577 176.043 177.584 0.061 0.000 1.096 29 A CA -0.771 51.308 52.037 0.069 0.000 0.684 29 A CB 2.245 21.266 19.000 0.035 0.000 1.282 29 A HN 0.591 nan 8.150 nan 0.000 0.412 30 Q N 1.004 120.831 119.800 0.046 0.000 2.290 30 Q HA 0.365 4.705 4.340 0.000 0.000 0.269 30 Q C -1.672 174.350 176.000 0.036 0.000 1.016 30 Q CA -0.608 55.221 55.803 0.043 0.000 0.754 30 Q CB 1.597 30.362 28.738 0.046 0.000 1.247 30 Q HN 0.766 nan 8.270 nan 0.000 0.451 31 D N 3.885 124.306 120.400 0.035 0.000 2.390 31 D HA 0.112 4.752 4.640 0.000 0.000 0.249 31 D C 0.519 176.851 176.300 0.053 0.000 1.144 31 D CA -0.038 53.981 54.000 0.032 0.000 0.880 31 D CB 0.812 41.630 40.800 0.029 0.000 1.182 31 D HN 0.699 nan 8.370 nan 0.000 0.451 32 I N 0.834 121.443 120.570 0.065 0.000 3.947 32 I HA 0.316 4.486 4.170 0.000 0.000 0.327 32 I C -0.701 175.526 176.117 0.184 0.000 1.519 32 I CA -0.542 60.836 61.300 0.131 0.000 1.122 32 I CB 0.406 38.514 38.000 0.181 0.000 1.146 32 I HN 0.058 nan 8.210 nan 0.000 0.442 33 L N 2.194 123.482 121.223 0.108 0.000 2.294 33 L HA 0.546 4.886 4.340 0.000 0.000 0.283 33 L C -0.133 176.802 176.870 0.110 0.000 1.015 33 L CA -0.299 54.609 54.840 0.113 0.000 0.831 33 L CB 1.286 43.361 42.059 0.026 0.000 1.217 33 L HN 0.124 nan 8.230 nan 0.000 0.420 34 E N 3.638 123.930 120.200 0.153 0.000 2.290 34 E HA 0.187 4.537 4.350 0.000 0.000 0.277 34 E C -0.257 176.432 176.600 0.148 0.000 1.035 34 E CA 0.557 57.039 56.400 0.138 0.000 0.873 34 E CB 0.741 30.535 29.700 0.156 0.000 1.029 34 E HN 0.560 nan 8.360 nan 0.000 0.419 35 K N 2.259 122.722 120.400 0.105 0.000 2.447 35 K HA 0.152 4.472 4.320 0.000 0.000 0.205 35 K C -0.218 176.440 176.600 0.097 0.000 1.059 35 K CA 0.127 56.479 56.287 0.108 0.000 1.065 35 K CB 0.826 33.368 32.500 0.069 0.000 0.885 35 K HN 0.628 nan 8.250 nan 0.000 0.545 36 T N -0.808 113.791 114.554 0.074 0.000 2.924 36 T HA 0.535 4.885 4.350 0.000 0.000 0.291 36 T C -0.622 174.114 174.700 0.060 0.000 1.045 36 T CA -0.789 61.319 62.100 0.014 0.000 1.015 36 T CB 1.490 70.337 68.868 -0.035 0.000 1.103 36 T HN 0.310 nan 8.240 nan 0.000 0.496 37 H N -0.445 118.627 119.070 0.003 0.000 2.990 37 H HA 0.594 5.150 4.556 0.000 0.000 0.343 37 H C 0.144 175.462 175.328 -0.017 0.000 1.270 37 H CA -0.926 55.111 56.048 -0.018 0.000 1.118 37 H CB 0.690 30.437 29.762 -0.024 0.000 1.861 37 H HN 0.507 nan 8.280 nan 0.000 0.544 38 N N 0.122 118.884 118.700 0.104 0.000 2.314 38 N HA 0.105 4.845 4.740 0.000 0.000 0.200 38 N C 1.133 176.699 175.510 0.094 0.000 1.135 38 N CA 0.268 53.337 53.050 0.032 0.000 0.835 38 N CB -0.122 38.375 38.487 0.015 0.000 0.989 38 N HN 1.218 nan 8.380 nan 0.000 0.478 39 G N -0.230 108.782 108.800 0.353 0.000 2.212 39 G HA2 -0.346 3.615 3.960 0.000 0.000 0.267 39 G HA3 -0.346 3.615 3.960 0.000 0.000 0.267 39 G C -0.270 174.688 174.900 0.097 0.000 1.002 39 G CA 0.961 46.218 45.100 0.262 0.000 0.729 39 G HN 0.579 nan 8.290 nan 0.000 0.517 40 K N -1.108 119.328 120.400 0.061 0.000 2.444 40 K HA 0.742 5.062 4.320 0.000 0.000 0.252 40 K C -0.170 176.430 176.600 -0.000 0.000 0.993 40 K CA -1.060 55.226 56.287 -0.001 0.000 0.847 40 K CB 1.797 34.269 32.500 -0.047 0.000 1.340 40 K HN 0.053 nan 8.250 nan 0.000 0.446 41 L N 2.019 123.246 121.223 0.007 0.000 2.265 41 L HA 0.422 4.763 4.340 0.000 0.000 0.289 41 L C -0.603 176.318 176.870 0.084 0.000 1.033 41 L CA -0.804 54.100 54.840 0.108 0.000 0.814 41 L CB 0.886 43.043 42.059 0.163 0.000 1.203 41 L HN 0.647 nan 8.230 nan 0.000 0.423 42 c N 0.667 119.365 118.600 0.163 0.000 2.564 42 c HA 0.446 5.016 4.570 0.000 0.000 0.381 42 c C 0.135 174.424 174.090 0.332 0.000 1.297 42 c CA -0.917 55.491 56.329 0.132 0.000 1.846 42 c CB 1.606 44.148 42.510 0.054 0.000 2.198 42 c HN 0.638 nan 8.230 nan 0.000 0.507 43 D N 0.648 121.226 120.400 0.298 0.000 2.362 43 D HA 0.417 5.057 4.640 0.000 0.000 0.242 43 D C -0.562 175.868 176.300 0.216 0.000 1.132 43 D CA 0.013 54.164 54.000 0.251 0.000 0.907 43 D CB 0.517 41.426 40.800 0.182 0.000 1.195 43 D HN 0.313 nan 8.370 nan 0.000 0.429 44 L N 3.140 124.493 121.223 0.216 0.000 2.276 44 L HA 0.294 4.634 4.340 0.000 0.000 0.286 44 L C -0.479 176.448 176.870 0.094 0.000 1.024 44 L CA -0.438 54.500 54.840 0.163 0.000 0.826 44 L CB 0.000 42.187 42.059 0.212 0.000 1.211 44 L HN 0.317 nan 8.230 nan 0.000 0.422 45 N N 4.515 123.253 118.700 0.063 0.000 2.725 45 N HA -0.221 4.519 4.740 0.000 0.000 0.251 45 N C 1.002 176.534 175.510 0.036 0.000 1.031 45 N CA 1.176 54.250 53.050 0.040 0.000 0.720 45 N CB -1.134 37.370 38.487 0.028 0.000 0.930 45 N HN 1.173 nan 8.380 nan 0.000 0.543 46 G N -2.788 106.041 108.800 0.047 0.000 2.205 46 G HA2 -0.333 3.627 3.960 0.000 0.000 0.261 46 G HA3 -0.333 3.627 3.960 0.000 0.000 0.261 46 G C 0.022 174.940 174.900 0.029 0.000 0.980 46 G CA 0.392 45.515 45.100 0.038 0.000 0.632 46 G HN 0.508 nan 8.290 nan 0.000 0.533 47 V N 1.710 121.645 119.914 0.034 0.000 2.370 47 V HA 0.475 4.595 4.120 0.000 0.000 0.283 47 V C 0.716 176.815 176.094 0.009 0.000 1.023 47 V CA -0.689 61.614 62.300 0.005 0.000 0.857 47 V CB 1.605 33.425 31.823 -0.005 0.000 0.985 47 V HN 0.429 nan 8.190 nan 0.000 0.443 48 K N 7.521 127.889 120.400 -0.054 0.000 2.295 48 K HA 0.349 4.669 4.320 0.000 0.000 0.270 48 K C -2.312 174.163 176.600 -0.209 0.000 1.011 48 K CA -1.308 54.894 56.287 -0.142 0.000 0.953 48 K CB 1.142 33.467 32.500 -0.291 0.000 0.956 48 K HN 0.407 nan 8.250 nan 0.000 0.477 49 P HA 0.044 nan 4.420 nan 0.000 0.278 49 P C -1.025 176.028 177.300 -0.413 0.000 1.266 49 P CA -0.603 62.142 63.100 -0.592 0.000 0.807 49 P CB 0.629 31.548 31.700 -1.302 0.000 1.094 50 L N 2.165 123.122 121.223 -0.443 0.000 2.268 50 L HA 0.290 4.630 4.340 0.000 0.000 0.289 50 L C -0.498 176.068 176.870 -0.508 0.000 1.064 50 L CA -0.139 54.404 54.840 -0.494 0.000 0.824 50 L CB -0.767 40.783 42.059 -0.849 0.000 1.202 50 L HN 0.128 nan 8.230 nan 0.000 0.433 51 I N 7.169 127.535 120.570 -0.341 0.000 2.306 51 I HA 0.097 4.267 4.170 0.000 0.000 0.288 51 I C 1.004 176.953 176.117 -0.280 0.000 1.036 51 I CA -0.136 61.012 61.300 -0.254 0.000 1.221 51 I CB 1.315 39.250 38.000 -0.107 0.000 1.385 51 I HN 0.741 nan 8.210 nan 0.000 0.472 52 L N 6.243 127.180 121.223 -0.477 0.000 2.551 52 L HA -0.022 4.318 4.340 0.000 0.000 0.228 52 L C 1.495 178.193 176.870 -0.285 0.000 1.153 52 L CA 0.303 54.699 54.840 -0.741 0.000 0.851 52 L CB -0.326 41.321 42.059 -0.688 0.000 0.959 52 L HN 0.728 nan 8.230 nan 0.000 0.451 53 R N -0.135 120.318 120.500 -0.078 0.000 3.883 53 R HA -0.289 4.051 4.340 0.000 0.000 0.407 53 R C 0.477 176.779 176.300 0.004 0.000 0.242 53 R CA 1.934 58.049 56.100 0.025 0.000 1.306 53 R CB -1.266 29.122 30.300 0.147 0.000 0.973 53 R HN 0.222 nan 8.270 nan 0.000 0.574 54 D N 0.451 120.884 120.400 0.055 0.000 2.325 54 D HA 0.187 4.828 4.640 0.000 0.000 0.225 54 D C -0.062 176.261 176.300 0.037 0.000 1.096 54 D CA 0.341 54.363 54.000 0.037 0.000 0.844 54 D CB -0.052 40.777 40.800 0.048 0.000 0.925 54 D HN 0.160 nan 8.370 nan 0.000 0.513 55 c N 1.117 119.727 118.600 0.017 0.000 2.358 55 c HA 0.486 5.057 4.570 0.000 0.000 0.342 55 c C 1.025 175.072 174.090 -0.071 0.000 1.234 55 c CA -0.806 55.525 56.329 0.003 0.000 1.969 55 c CB 1.188 43.723 42.510 0.041 0.000 2.346 55 c HN 0.271 nan 8.230 nan 0.000 0.525 56 S N 1.804 117.497 115.700 -0.011 0.000 2.707 56 S HA 0.380 4.851 4.470 0.000 0.000 0.276 56 S C 0.914 175.529 174.600 0.024 0.000 1.179 56 S CA -0.572 57.624 58.200 -0.006 0.000 0.992 56 S CB 0.673 63.893 63.200 0.034 0.000 1.030 56 S HN 0.491 nan 8.310 nan 0.000 0.554 57 V N 1.407 121.347 119.914 0.044 0.000 2.332 57 V HA -0.189 3.931 4.120 0.000 0.000 0.248 57 V C 2.972 179.086 176.094 0.033 0.000 1.055 57 V CA 2.450 64.801 62.300 0.085 0.000 1.038 57 V CB -1.795 29.983 31.823 -0.075 0.000 0.651 57 V HN 0.993 nan 8.190 nan 0.000 0.450 58 A N 0.433 123.257 122.820 0.007 0.000 1.902 58 A HA -0.082 4.238 4.320 0.000 0.000 0.217 58 A C 2.441 180.001 177.584 -0.040 0.000 1.181 58 A CA 1.888 53.833 52.037 -0.153 0.000 0.623 58 A CB -1.233 17.518 19.000 -0.416 0.000 0.818 58 A HN 0.531 nan 8.150 nan 0.000 0.443 59 G N -1.374 107.452 108.800 0.044 0.000 2.422 59 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 59 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 59 G C 1.350 176.368 174.900 0.197 0.000 1.146 59 G CA 1.233 46.413 45.100 0.133 0.000 0.769 59 G HN 0.730 nan 8.290 nan 0.000 0.547 60 W N 1.371 122.656 121.300 -0.025 0.000 2.413 60 W HA 0.090 4.750 4.660 0.000 0.000 0.315 60 W C 2.223 178.773 176.519 0.051 0.000 1.186 60 W CA 1.079 58.422 57.345 -0.003 0.000 1.326 60 W CB -0.849 28.507 29.460 -0.174 0.000 1.153 60 W HN 0.117 nan 8.180 nan 0.000 0.489 61 L N 0.541 121.480 121.223 -0.473 0.000 2.042 61 L HA -0.237 4.103 4.340 0.000 0.000 0.210 61 L C 2.590 179.388 176.870 -0.121 0.000 1.076 61 L CA 1.501 55.995 54.840 -0.576 0.000 0.749 61 L CB -1.065 40.640 42.059 -0.590 0.000 0.893 61 L HN 0.064 nan 8.230 nan 0.000 0.432 62 L N -0.521 120.622 121.223 -0.133 0.000 2.313 62 L HA 0.055 4.395 4.340 0.000 0.000 0.214 62 L C 1.235 178.115 176.870 0.016 0.000 1.119 62 L CA 0.641 55.351 54.840 -0.217 0.000 0.809 62 L CB -0.465 41.149 42.059 -0.742 0.000 0.933 62 L HN 0.525 nan 8.230 nan 0.000 0.449 63 G N 0.980 109.854 108.800 0.123 0.000 2.255 63 G HA2 -0.257 3.703 3.960 0.000 0.000 0.239 63 G HA3 -0.257 3.703 3.960 0.000 0.000 0.239 63 G C 0.001 174.993 174.900 0.155 0.000 1.083 63 G CA -0.142 45.052 45.100 0.156 0.000 0.826 63 G HN 0.344 nan 8.290 nan 0.000 0.493 64 N N 0.521 119.340 118.700 0.198 0.000 2.359 64 N HA 0.109 4.849 4.740 0.000 0.000 0.261 64 N C -0.408 175.097 175.510 -0.009 0.000 1.267 64 N CA -0.796 52.262 53.050 0.013 0.000 0.864 64 N CB 1.019 39.551 38.487 0.075 0.000 1.063 64 N HN 0.115 nan 8.380 nan 0.000 0.474 65 P HA -0.106 nan 4.420 nan 0.000 0.220 65 P C 1.223 178.557 177.300 0.056 0.000 1.144 65 P CA 1.170 64.229 63.100 -0.067 0.000 0.800 65 P CB 0.179 31.857 31.700 -0.038 0.000 0.772 66 M N -2.287 117.360 119.600 0.078 0.000 2.659 66 M HA -0.005 4.475 4.480 0.000 0.000 0.243 66 M C 0.625 176.993 176.300 0.113 0.000 1.111 66 M CA 0.664 56.028 55.300 0.108 0.000 1.070 66 M CB -1.227 31.421 32.600 0.079 0.000 1.525 66 M HN -0.002 nan 8.290 nan 0.000 0.517 67 c N 0.541 119.217 118.600 0.126 0.000 2.647 67 c HA 0.176 4.746 4.570 0.000 0.000 0.296 67 c C 1.399 175.569 174.090 0.134 0.000 1.403 67 c CA -0.758 55.700 56.329 0.215 0.000 1.781 67 c CB -1.023 41.683 42.510 0.328 0.000 2.464 67 c HN 0.404 nan 8.230 nan 0.000 0.559 68 D N 1.472 121.885 120.400 0.022 0.000 2.263 68 D HA -0.160 4.480 4.640 0.000 0.000 0.208 68 D C 2.036 178.251 176.300 -0.142 0.000 0.971 68 D CA 0.987 54.965 54.000 -0.037 0.000 0.867 68 D CB -0.121 40.654 40.800 -0.042 0.000 0.929 68 D HN 0.658 nan 8.370 nan 0.000 0.492 69 E N -0.522 119.478 120.200 -0.333 0.000 2.209 69 E HA -0.171 4.179 4.350 0.000 0.000 0.196 69 E C 0.490 176.608 176.600 -0.804 0.000 0.993 69 E CA 0.732 56.737 56.400 -0.659 0.000 0.819 69 E CB -0.046 29.027 29.700 -1.045 0.000 0.745 69 E HN 0.307 nan 8.360 nan 0.000 0.477 70 F N -0.124 119.815 119.950 -0.019 0.000 2.684 70 F HA 0.239 4.766 4.527 0.000 0.000 0.298 70 F C 1.237 177.139 175.800 0.170 0.000 1.120 70 F CA -0.424 57.558 58.000 -0.030 0.000 1.332 70 F CB 0.314 39.190 39.000 -0.208 0.000 0.986 70 F HN -0.043 nan 8.300 nan 0.000 0.524 71 L N 0.151 121.480 121.223 0.176 0.000 2.131 71 L HA -0.142 4.198 4.340 0.000 0.000 0.210 71 L C 0.606 177.592 176.870 0.195 0.000 1.092 71 L CA 1.366 56.303 54.840 0.161 0.000 0.759 71 L CB -0.123 41.946 42.059 0.016 0.000 0.903 71 L HN 0.240 nan 8.230 nan 0.000 0.435 72 N N -0.165 118.649 118.700 0.190 0.000 2.726 72 N HA 0.144 4.884 4.740 0.000 0.000 0.253 72 N C -0.706 174.955 175.510 0.252 0.000 1.530 72 N CA -0.050 53.131 53.050 0.219 0.000 0.772 72 N CB 1.586 40.142 38.487 0.116 0.000 1.220 72 N HN -0.092 nan 8.380 nan 0.000 0.508 73 V N 0.147 120.275 119.914 0.356 0.000 2.811 73 V HA 0.556 4.676 4.120 0.000 0.000 0.302 73 V C -1.914 174.406 176.094 0.377 0.000 1.063 73 V CA -0.966 61.508 62.300 0.289 0.000 1.088 73 V CB 0.646 32.593 31.823 0.206 0.000 0.982 73 V HN 0.216 nan 8.190 nan 0.000 0.485 74 P HA 0.271 nan 4.420 nan 0.000 0.284 74 P C -0.357 176.833 177.300 -0.183 0.000 1.292 74 P CA -0.643 62.466 63.100 0.014 0.000 0.800 74 P CB 0.687 32.358 31.700 -0.049 0.000 1.188 75 E N 0.096 119.870 120.200 -0.709 0.000 2.502 75 E HA 0.013 4.364 4.350 0.000 0.000 0.261 75 E C -0.931 175.507 176.600 -0.269 0.000 0.974 75 E CA -0.044 55.936 56.400 -0.699 0.000 0.936 75 E CB 0.139 29.486 29.700 -0.587 0.000 0.926 75 E HN 0.370 nan 8.360 nan 0.000 0.459 76 W N 2.654 123.852 121.300 -0.170 0.000 2.929 76 W HA 0.497 5.157 4.660 0.000 0.000 0.345 76 W C 0.381 176.825 176.519 -0.124 0.000 1.151 76 W CA -0.149 57.087 57.345 -0.182 0.000 1.111 76 W CB 0.221 29.544 29.460 -0.228 0.000 1.449 76 W HN 0.375 nan 8.180 nan 0.000 0.572 77 S N 0.158 115.967 115.700 0.183 0.000 2.444 77 S HA 0.260 4.730 4.470 0.000 0.000 0.223 77 S C -0.003 174.842 174.600 0.409 0.000 1.054 77 S CA 0.878 59.200 58.200 0.203 0.000 0.947 77 S CB -0.721 62.604 63.200 0.208 0.000 0.850 77 S HN 0.773 nan 8.310 nan 0.000 0.527 78 Y N -0.479 119.945 120.300 0.207 0.000 2.644 78 Y HA 0.836 5.386 4.550 0.000 0.000 0.338 78 Y C -1.191 174.633 175.900 -0.128 0.000 1.119 78 Y CA -1.879 56.268 58.100 0.079 0.000 1.060 78 Y CB 0.982 39.440 38.460 -0.003 0.000 1.294 78 Y HN 0.014 nan 8.280 nan 0.000 0.472 79 I N 2.210 122.681 120.570 -0.165 0.000 2.474 79 I HA 0.560 4.731 4.170 0.000 0.000 0.294 79 I C -1.164 174.818 176.117 -0.225 0.000 1.005 79 I CA -1.291 59.743 61.300 -0.444 0.000 1.113 79 I CB 2.119 39.744 38.000 -0.626 0.000 1.289 79 I HN 0.438 nan 8.210 nan 0.000 0.436 80 V N 5.241 124.988 119.914 -0.278 0.000 2.487 80 V HA 0.431 4.551 4.120 0.000 0.000 0.298 80 V C -0.341 175.625 176.094 -0.214 0.000 1.028 80 V CA -0.516 61.689 62.300 -0.159 0.000 0.860 80 V CB 1.812 33.581 31.823 -0.089 0.000 0.991 80 V HN 0.750 nan 8.190 nan 0.000 0.427 81 E N 3.559 123.660 120.200 -0.165 0.000 2.288 81 E HA 0.522 4.872 4.350 0.000 0.000 0.268 81 E C -0.916 175.622 176.600 -0.102 0.000 0.885 81 E CA -0.853 55.450 56.400 -0.161 0.000 0.767 81 E CB 2.235 31.835 29.700 -0.166 0.000 1.220 81 E HN 0.595 nan 8.360 nan 0.000 0.427 82 K N 1.611 121.962 120.400 -0.082 0.000 2.120 82 K HA 0.102 4.422 4.320 0.000 0.000 0.245 82 K C 0.356 176.932 176.600 -0.040 0.000 1.024 82 K CA -0.545 55.711 56.287 -0.050 0.000 0.906 82 K CB 0.494 32.973 32.500 -0.035 0.000 1.051 82 K HN 0.454 nan 8.250 nan 0.000 0.491 83 D N 0.753 121.138 120.400 -0.026 0.000 2.117 83 D HA -0.108 4.532 4.640 0.000 0.000 0.197 83 D C -0.033 176.262 176.300 -0.008 0.000 0.987 83 D CA 1.486 55.476 54.000 -0.016 0.000 0.829 83 D CB 0.102 40.897 40.800 -0.008 0.000 0.961 83 D HN 0.385 nan 8.370 nan 0.000 0.460 84 N N 1.136 119.833 118.700 -0.005 0.000 2.750 84 N HA 0.218 4.958 4.740 0.000 0.000 0.253 84 N C -2.688 172.823 175.510 0.002 0.000 1.408 84 N CA -0.792 52.259 53.050 0.003 0.000 0.780 84 N CB 1.901 40.392 38.487 0.006 0.000 1.191 84 N HN -0.015 nan 8.380 nan 0.000 0.511 85 P HA -0.011 nan 4.420 nan 0.000 0.267 85 P C 1.521 178.828 177.300 0.011 0.000 1.205 85 P CA -0.350 62.749 63.100 -0.002 0.000 0.765 85 P CB 1.010 32.702 31.700 -0.013 0.000 0.828 86 V N 0.705 120.628 119.914 0.015 0.000 2.548 86 V HA -0.051 4.069 4.120 0.000 0.000 0.249 86 V C 0.350 176.460 176.094 0.026 0.000 1.055 86 V CA 1.012 63.323 62.300 0.019 0.000 1.065 86 V CB -1.169 30.665 31.823 0.019 0.000 0.681 86 V HN 0.365 nan 8.190 nan 0.000 0.462 87 N N 1.228 119.948 118.700 0.035 0.000 2.500 87 N HA 0.614 5.355 4.740 0.000 0.000 0.236 87 N C 0.340 175.882 175.510 0.054 0.000 1.022 87 N CA 0.420 53.497 53.050 0.046 0.000 0.935 87 N CB 1.423 39.947 38.487 0.063 0.000 1.147 87 N HN 0.478 nan 8.380 nan 0.000 0.512 88 G N 0.915 109.748 108.800 0.055 0.000 2.710 88 G HA2 0.165 4.125 3.960 0.000 0.000 0.198 88 G HA3 0.165 4.125 3.960 0.000 0.000 0.198 88 G C -0.614 174.367 174.900 0.135 0.000 1.797 88 G CA -0.190 44.946 45.100 0.060 0.000 0.759 88 G HN 0.281 nan 8.290 nan 0.000 0.808 89 L N 2.973 124.275 121.223 0.131 0.000 2.375 89 L HA 0.235 4.575 4.340 0.000 0.000 0.276 89 L C 1.955 178.959 176.870 0.223 0.000 1.162 89 L CA -0.961 54.052 54.840 0.289 0.000 0.991 89 L CB -0.213 41.979 42.059 0.222 0.000 1.315 89 L HN 0.594 nan 8.230 nan 0.000 0.431 90 c N 1.834 120.484 118.600 0.085 0.000 2.432 90 c HA -0.157 4.413 4.570 0.000 0.000 0.277 90 c C 1.359 175.465 174.090 0.027 0.000 1.249 90 c CA -0.178 56.117 56.329 -0.056 0.000 1.725 90 c CB -1.145 41.224 42.510 -0.235 0.000 2.028 90 c HN 0.573 nan 8.230 nan 0.000 0.477 91 Y N 5.180 125.474 120.300 -0.010 0.000 2.393 91 Y HA 0.428 4.978 4.550 0.000 0.000 0.338 91 Y C -1.867 174.169 175.900 0.226 0.000 1.029 91 Y CA -2.666 55.528 58.100 0.156 0.000 1.239 91 Y CB 0.566 39.197 38.460 0.286 0.000 1.170 91 Y HN 0.255 nan 8.280 nan 0.000 0.515 92 P HA 0.300 nan 4.420 nan 0.000 0.267 92 P C -0.461 176.991 177.300 0.252 0.000 1.200 92 P CA 0.847 64.026 63.100 0.132 0.000 0.772 92 P CB 1.456 33.156 31.700 -0.000 0.000 0.855 93 E N 1.210 121.519 120.200 0.182 0.000 1.060 93 E HA 0.237 4.587 4.350 0.000 0.000 0.174 93 E C -1.646 175.008 176.600 0.090 0.000 2.287 93 E CA -0.577 55.909 56.400 0.144 0.000 1.334 93 E CB -0.543 nan 29.700 nan 0.000 1.027 93 E HN 0.613 nan 8.360 nan 0.000 0.793 94 N N -1.005 117.718 118.700 0.039 0.000 2.265 94 N HA 0.755 5.495 4.740 0.000 0.000 0.300 94 N C -1.487 174.036 175.510 0.022 0.000 1.148 94 N CA -0.502 52.560 53.050 0.020 0.000 0.772 94 N CB 2.237 40.714 38.487 -0.018 0.000 1.434 94 N HN 0.580 nan 8.380 nan 0.000 0.481 95 F N 1.265 121.148 119.950 -0.112 0.000 2.434 95 F HA 0.407 4.934 4.527 0.000 0.000 0.355 95 F C -0.275 175.528 175.800 0.006 0.000 1.115 95 F CA -0.847 57.092 58.000 -0.100 0.000 1.010 95 F CB 0.736 39.563 39.000 -0.288 0.000 1.234 95 F HN 0.341 nan 8.300 nan 0.000 0.439 96 N N 5.259 124.035 118.700 0.127 0.000 2.458 96 N HA -0.057 4.684 4.740 0.000 0.000 0.258 96 N C -0.321 175.485 175.510 0.493 0.000 1.219 96 N CA 0.921 54.092 53.050 0.202 0.000 0.902 96 N CB 0.423 38.936 38.487 0.042 0.000 1.076 96 N HN 0.685 nan 8.380 nan 0.000 0.455 97 D N 1.319 121.950 120.400 0.384 0.000 2.692 97 D HA -0.262 4.378 4.640 0.000 0.000 0.233 97 D C 0.818 177.516 176.300 0.663 0.000 1.172 97 D CA 0.597 54.874 54.000 0.461 0.000 0.636 97 D CB -0.927 40.105 40.800 0.386 0.000 1.028 97 D HN 0.606 nan 8.370 nan 0.000 0.419 98 Y N 0.862 121.369 120.300 0.345 0.000 2.145 98 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 98 Y C 2.029 177.917 175.900 -0.020 0.000 1.145 98 Y CA 2.220 60.356 58.100 0.059 0.000 1.148 98 Y CB 0.056 38.457 38.460 -0.099 0.000 0.981 98 Y HN 0.001 nan 8.280 nan 0.000 0.507 99 E N 0.062 120.260 120.200 -0.003 0.000 2.153 99 E HA -0.151 4.199 4.350 0.000 0.000 0.194 99 E C 2.060 178.655 176.600 -0.009 0.000 0.988 99 E CA 1.287 57.620 56.400 -0.111 0.000 0.811 99 E CB -0.202 29.488 29.700 -0.016 0.000 0.746 99 E HN 0.450 nan 8.360 nan 0.000 0.466 100 E N 0.006 120.295 120.200 0.148 0.000 2.150 100 E HA -0.118 4.232 4.350 0.000 0.000 0.193 100 E C 1.991 178.703 176.600 0.187 0.000 0.985 100 E CA 0.423 56.974 56.400 0.251 0.000 0.814 100 E CB -0.138 29.805 29.700 0.406 0.000 0.752 100 E HN 0.200 nan 8.360 nan 0.000 0.466 101 L N 1.670 122.891 121.223 -0.003 0.000 2.056 101 L HA -0.130 4.211 4.340 0.000 0.000 0.207 101 L C 1.915 178.571 176.870 -0.358 0.000 1.078 101 L CA 1.782 56.306 54.840 -0.527 0.000 0.749 101 L CB -0.242 41.253 42.059 -0.940 0.000 0.901 101 L HN -0.095 nan 8.230 nan 0.000 0.433 102 K N -1.457 118.720 120.400 -0.372 0.000 2.097 102 K HA -0.244 4.076 4.320 0.000 0.000 0.206 102 K C 2.169 178.672 176.600 -0.163 0.000 1.049 102 K CA 1.592 57.675 56.287 -0.339 0.000 0.933 102 K CB -0.412 31.816 32.500 -0.452 0.000 0.717 102 K HN 0.450 nan 8.250 nan 0.000 0.442 103 H N 0.923 119.910 119.070 -0.137 0.000 2.389 103 H HA -0.086 4.470 4.556 0.000 0.000 0.299 103 H C 1.903 177.221 175.328 -0.017 0.000 1.081 103 H CA 1.217 57.232 56.048 -0.055 0.000 1.345 103 H CB -0.069 29.688 29.762 -0.007 0.000 1.393 103 H HN 0.057 nan 8.280 nan 0.000 0.520 104 L N 0.084 121.291 121.223 -0.025 0.000 2.042 104 L HA -0.138 4.202 4.340 0.000 0.000 0.210 104 L C 2.189 179.041 176.870 -0.031 0.000 1.076 104 L CA 1.486 56.325 54.840 -0.003 0.000 0.749 104 L CB -0.784 41.301 42.059 0.044 0.000 0.893 104 L HN 0.416 nan 8.230 nan 0.000 0.432 105 L N -0.577 120.602 121.223 -0.073 0.000 2.012 105 L HA -0.259 4.081 4.340 0.000 0.000 0.210 105 L C 2.694 179.534 176.870 -0.051 0.000 1.073 105 L CA 1.747 56.532 54.840 -0.091 0.000 0.748 105 L CB -0.641 41.308 42.059 -0.184 0.000 0.891 105 L HN 0.610 nan 8.230 nan 0.000 0.431 106 S N -1.288 114.337 115.700 -0.125 0.000 2.493 106 S HA -0.147 4.323 4.470 0.000 0.000 0.243 106 S C 1.566 176.120 174.600 -0.077 0.000 0.991 106 S CA 1.197 59.330 58.200 -0.112 0.000 0.957 106 S CB -0.378 62.703 63.200 -0.197 0.000 0.756 106 S HN 0.535 nan 8.310 nan 0.000 0.521 107 S N -0.924 114.733 115.700 -0.072 0.000 2.663 107 S HA 0.388 4.858 4.470 0.000 0.000 0.243 107 S C 0.124 174.740 174.600 0.026 0.000 1.009 107 S CA -0.240 57.943 58.200 -0.028 0.000 0.988 107 S CB 0.346 63.518 63.200 -0.046 0.000 0.896 107 S HN 0.378 nan 8.310 nan 0.000 0.502 108 T N 0.719 115.308 114.554 0.059 0.000 2.906 108 T HA 0.543 4.893 4.350 0.000 0.000 0.295 108 T C -0.385 174.278 174.700 -0.062 0.000 1.075 108 T CA -0.613 61.507 62.100 0.033 0.000 1.005 108 T CB 1.607 70.535 68.868 0.100 0.000 1.136 108 T HN 0.241 nan 8.240 nan 0.000 0.498 109 N N 0.407 118.891 118.700 -0.360 0.000 2.171 109 N HA 0.232 4.972 4.740 0.000 0.000 0.212 109 N C -0.614 173.952 175.510 -1.573 0.000 1.184 109 N CA -0.259 52.216 53.050 -0.958 0.000 0.888 109 N CB 0.548 38.722 38.487 -0.521 0.000 1.038 109 N HN 0.555 nan 8.380 nan 0.000 0.517 110 H N -0.400 118.016 119.070 -1.089 0.000 3.129 110 H HA 0.183 4.739 4.556 0.000 0.000 0.342 110 H C -1.672 173.682 175.328 0.044 0.000 1.092 110 H CA -0.606 54.979 56.048 -0.772 0.000 1.310 110 H CB 0.827 30.362 29.762 -0.380 0.000 1.932 110 H HN -0.158 nan 8.280 nan 0.000 0.507 111 F N 3.232 123.170 119.950 -0.019 0.000 2.347 111 F HA 0.189 4.716 4.527 0.000 0.000 0.366 111 F C 0.310 176.068 175.800 -0.071 0.000 1.107 111 F CA -0.670 57.386 58.000 0.092 0.000 1.058 111 F CB 1.390 40.559 39.000 0.282 0.000 1.236 111 F HN 0.523 nan 8.300 nan 0.000 0.456 112 E N 4.095 124.254 120.200 -0.069 0.000 2.130 112 E HA 0.141 4.491 4.350 0.000 0.000 0.284 112 E C -0.441 176.205 176.600 0.076 0.000 1.018 112 E CA -0.539 55.811 56.400 -0.084 0.000 0.817 112 E CB 0.805 30.430 29.700 -0.125 0.000 1.078 112 E HN 0.468 nan 8.360 nan 0.000 0.396 113 K N 5.480 125.933 120.400 0.089 0.000 2.368 113 K HA 0.230 4.550 4.320 0.000 0.000 0.282 113 K C -0.180 176.401 176.600 -0.031 0.000 1.035 113 K CA -0.182 56.028 56.287 -0.129 0.000 0.973 113 K CB 0.397 32.780 32.500 -0.195 0.000 0.957 113 K HN 0.538 nan 8.250 nan 0.000 0.474 114 I N 0.070 120.617 120.570 -0.039 0.000 2.828 114 I HA 0.478 4.649 4.170 0.000 0.000 0.302 114 I C -0.951 175.189 176.117 0.038 0.000 1.101 114 I CA -1.265 60.063 61.300 0.046 0.000 1.031 114 I CB 2.096 40.102 38.000 0.009 0.000 1.231 114 I HN 0.484 nan 8.210 nan 0.000 0.427 115 R N 4.680 125.151 120.500 -0.048 0.000 2.205 115 R HA 0.447 4.787 4.340 0.000 0.000 0.342 115 R C 0.671 176.805 176.300 -0.277 0.000 1.058 115 R CA -0.264 55.609 56.100 -0.379 0.000 0.904 115 R CB 0.706 30.729 30.300 -0.462 0.000 1.089 115 R HN 0.928 nan 8.270 nan 0.000 0.471 116 I N 1.823 122.187 120.570 -0.343 0.000 3.462 116 I HA 0.263 4.434 4.170 0.000 0.000 0.290 116 I C 0.000 175.967 176.117 -0.250 0.000 1.236 116 I CA 0.272 61.335 61.300 -0.395 0.000 1.418 116 I CB 0.505 37.980 38.000 -0.875 0.000 1.102 116 I HN 0.350 nan 8.210 nan 0.000 0.441 117 I N 2.944 123.367 120.570 -0.245 0.000 2.540 117 I HA 0.412 4.582 4.170 0.000 0.000 0.280 117 I C -2.679 173.312 176.117 -0.211 0.000 1.083 117 I CA -1.799 59.387 61.300 -0.191 0.000 1.080 117 I CB 1.687 39.619 38.000 -0.113 0.000 1.205 117 I HN -0.196 nan 8.210 nan 0.000 0.459 118 P HA 0.087 nan 4.420 nan 0.000 0.265 118 P C 0.601 177.813 177.300 -0.146 0.000 1.193 118 P CA -0.104 62.884 63.100 -0.187 0.000 0.765 118 P CB 0.743 32.346 31.700 -0.162 0.000 0.823 119 R N 2.470 122.960 120.500 -0.017 0.000 2.193 119 R HA -0.109 4.231 4.340 0.000 0.000 0.229 119 R C 1.598 177.991 176.300 0.155 0.000 1.110 119 R CA 1.754 57.956 56.100 0.170 0.000 0.988 119 R CB -0.243 30.141 30.300 0.141 0.000 0.871 119 R HN 0.574 nan 8.270 nan 0.000 0.458 120 S N -1.129 114.576 115.700 0.009 0.000 2.562 120 S HA -0.045 4.425 4.470 0.000 0.000 0.221 120 S C 1.640 176.189 174.600 -0.085 0.000 0.975 120 S CA 0.732 58.930 58.200 -0.004 0.000 0.918 120 S CB 0.389 63.578 63.200 -0.018 0.000 0.772 120 S HN 0.239 nan 8.310 nan 0.000 0.531 121 S N 0.198 115.743 115.700 -0.259 0.000 2.561 121 S HA 0.096 4.567 4.470 0.000 0.000 0.225 121 S C -0.179 174.118 174.600 -0.505 0.000 0.977 121 S CA -0.517 57.421 58.200 -0.436 0.000 0.926 121 S CB -0.410 62.416 63.200 -0.622 0.000 0.769 121 S HN 0.735 nan 8.310 nan 0.000 0.533 122 W N 2.855 124.150 121.300 -0.008 0.000 2.085 122 W HA 0.362 5.022 4.660 0.000 0.000 0.392 122 W C 1.507 178.043 176.519 0.028 0.000 0.862 122 W CA -0.501 56.854 57.345 0.018 0.000 1.542 122 W CB 0.107 29.569 29.460 0.004 0.000 1.672 122 W HN 0.300 nan 8.180 nan 0.000 0.309 123 S N 0.032 115.825 115.700 0.155 0.000 2.414 123 S HA -0.140 4.330 4.470 0.000 0.000 0.227 123 S C 1.174 175.816 174.600 0.070 0.000 1.022 123 S CA 0.781 59.033 58.200 0.087 0.000 0.958 123 S CB -0.037 63.181 63.200 0.029 0.000 0.797 123 S HN 0.416 nan 8.310 nan 0.000 0.493 124 N N 1.171 119.926 118.700 0.091 0.000 2.235 124 N HA 0.259 4.999 4.740 0.000 0.000 0.209 124 N C -0.874 174.408 175.510 -0.380 0.000 1.122 124 N CA 0.114 53.105 53.050 -0.099 0.000 0.845 124 N CB 0.261 38.673 38.487 -0.124 0.000 1.004 124 N HN 0.567 nan 8.380 nan 0.000 0.499 125 H N -1.071 118.001 119.070 0.003 0.000 2.928 125 H HA 0.243 4.799 4.556 0.000 0.000 0.371 125 H C -0.938 174.363 175.328 -0.044 0.000 1.186 125 H CA -0.840 55.150 56.048 -0.096 0.000 1.134 125 H CB 1.500 31.125 29.762 -0.229 0.000 1.824 125 H HN -0.158 nan 8.280 nan 0.000 0.554 126 D N 1.076 121.490 120.400 0.023 0.000 2.339 126 D HA 0.262 4.902 4.640 0.000 0.000 0.241 126 D C -0.051 176.224 176.300 -0.041 0.000 1.183 126 D CA -0.170 53.822 54.000 -0.014 0.000 0.859 126 D CB 0.886 41.654 40.800 -0.053 0.000 1.067 126 D HN 0.659 nan 8.370 nan 0.000 0.484 127 A N 2.925 125.741 122.820 -0.006 0.000 2.500 127 A HA 0.220 4.540 4.320 0.000 0.000 0.267 127 A C 1.308 178.882 177.584 -0.016 0.000 1.290 127 A CA -0.205 51.815 52.037 -0.029 0.000 0.928 127 A CB 0.386 19.445 19.000 0.098 0.000 1.066 127 A HN 0.439 nan 8.150 nan 0.000 0.516 128 S N -0.993 114.683 115.700 -0.040 0.000 2.665 128 S HA 0.012 4.482 4.470 0.000 0.000 0.240 128 S C 1.649 176.197 174.600 -0.087 0.000 1.081 128 S CA 0.687 58.866 58.200 -0.035 0.000 0.887 128 S CB 0.246 63.436 63.200 -0.016 0.000 0.805 128 S HN 0.507 nan 8.310 nan 0.000 0.486 129 S N 1.682 117.295 115.700 -0.145 0.000 2.607 129 S HA 0.112 4.582 4.470 0.000 0.000 0.224 129 S C 1.294 175.661 174.600 -0.387 0.000 0.969 129 S CA 0.270 58.340 58.200 -0.217 0.000 0.927 129 S CB -0.155 62.915 63.200 -0.217 0.000 0.772 129 S HN 0.523 nan 8.310 nan 0.000 0.533 130 G N 2.722 111.259 108.800 -0.437 0.000 3.008 130 G HA2 0.419 4.379 3.960 0.000 0.000 0.272 130 G HA3 0.419 4.379 3.960 0.000 0.000 0.272 130 G C 0.010 174.635 174.900 -0.458 0.000 0.764 130 G CA -0.203 44.435 45.100 -0.771 0.000 2.029 130 G HN 0.356 nan 8.290 nan 0.000 0.587 131 V N -1.544 118.142 119.914 -0.380 0.000 3.102 131 V HA 0.953 5.073 4.120 0.000 0.000 0.312 131 V C -0.370 175.775 176.094 0.085 0.000 1.135 131 V CA -1.121 61.174 62.300 -0.008 0.000 1.022 131 V CB 1.879 33.723 31.823 0.035 0.000 1.056 131 V HN 0.413 nan 8.190 nan 0.000 0.436 132 S N -0.138 115.739 115.700 0.295 0.000 2.556 132 S HA 0.497 4.967 4.470 0.000 0.000 0.271 132 S C 0.793 175.529 174.600 0.227 0.000 1.135 132 S CA 0.134 58.532 58.200 0.331 0.000 0.858 132 S CB 1.962 65.563 63.200 0.669 0.000 1.114 132 S HN 2.022 nan 8.310 nan 0.000 0.468 133 S N 2.461 118.257 115.700 0.160 0.000 2.507 133 S HA 0.052 4.522 4.470 0.000 0.000 0.235 133 S C 1.744 176.398 174.600 0.089 0.000 0.988 133 S CA 0.719 58.980 58.200 0.101 0.000 0.944 133 S CB -0.490 62.751 63.200 0.067 0.000 0.762 133 S HN 1.027 nan 8.310 nan 0.000 0.526 134 A N 0.053 122.943 122.820 0.117 0.000 2.066 134 A HA 0.163 4.483 4.320 0.000 0.000 0.218 134 A C 1.274 178.884 177.584 0.045 0.000 1.157 134 A CA 0.652 52.722 52.037 0.054 0.000 0.670 134 A CB -0.664 18.330 19.000 -0.010 0.000 0.804 134 A HN 0.652 nan 8.150 nan 0.000 0.453 135 c N 1.386 120.039 118.600 0.087 0.000 3.094 135 c HA 0.358 4.928 4.570 0.000 0.000 0.262 135 c C -2.446 171.688 174.090 0.073 0.000 1.459 135 c CA -1.658 54.675 56.329 0.007 0.000 1.570 135 c CB -0.104 42.361 42.510 -0.076 0.000 2.056 135 c HN 0.417 nan 8.230 nan 0.000 0.499 136 P HA 0.161 nan 4.420 nan 0.000 0.272 136 P C -1.180 176.225 177.300 0.175 0.000 1.223 136 P CA 0.350 63.511 63.100 0.102 0.000 0.784 136 P CB 1.236 32.970 31.700 0.057 0.000 0.923 137 Y N 1.258 121.569 120.300 0.018 0.000 2.442 137 Y HA 0.231 4.781 4.550 0.000 0.000 0.330 137 Y C -0.144 175.766 175.900 0.016 0.000 1.100 137 Y CA -0.600 57.509 58.100 0.015 0.000 1.034 137 Y CB 0.934 39.407 38.460 0.022 0.000 1.285 137 Y HN 0.397 nan 8.280 nan 0.000 0.440 138 N N 3.973 122.253 118.700 -0.700 0.000 2.705 138 N HA -0.188 4.552 4.740 0.000 0.000 0.255 138 N C 0.967 176.374 175.510 -0.170 0.000 1.008 138 N CA 1.956 54.739 53.050 -0.445 0.000 0.742 138 N CB -1.039 37.194 38.487 -0.423 0.000 0.906 138 N HN 1.478 nan 8.380 nan 0.000 0.541 139 G N -1.078 107.653 108.800 -0.115 0.000 2.186 139 G HA2 -0.384 3.576 3.960 0.000 0.000 0.266 139 G HA3 -0.384 3.576 3.960 0.000 0.000 0.266 139 G C 0.148 175.042 174.900 -0.009 0.000 0.982 139 G CA 1.107 46.178 45.100 -0.048 0.000 0.670 139 G HN 0.863 nan 8.290 nan 0.000 0.533 140 R N -0.954 119.556 120.500 0.016 0.000 2.867 140 R HA 0.722 5.063 4.340 0.000 0.000 0.268 140 R C -0.273 176.076 176.300 0.081 0.000 1.014 140 R CA -0.636 55.491 56.100 0.045 0.000 0.946 140 R CB 0.838 31.167 30.300 0.048 0.000 1.208 140 R HN 0.062 nan 8.270 nan 0.000 0.477 141 S N 0.909 116.655 115.700 0.075 0.000 2.546 141 S HA 0.108 4.578 4.470 0.000 0.000 0.290 141 S C -0.165 174.514 174.600 0.132 0.000 1.290 141 S CA 0.083 58.344 58.200 0.101 0.000 1.069 141 S CB 0.676 63.922 63.200 0.075 0.000 0.846 141 S HN 0.574 nan 8.310 nan 0.000 0.495 142 S N 1.441 117.246 115.700 0.175 0.000 3.144 142 S HA 0.904 5.374 4.470 0.000 0.000 0.325 142 S C -1.753 173.035 174.600 0.313 0.000 1.161 142 S CA -0.563 57.756 58.200 0.199 0.000 0.920 142 S CB 0.759 64.067 63.200 0.181 0.000 1.340 142 S HN 0.543 nan 8.310 nan 0.000 0.681 143 F N -0.101 119.868 119.950 0.031 0.000 2.807 143 F HA 0.507 5.034 4.527 0.000 0.000 0.316 143 F C -1.789 173.998 175.800 -0.022 0.000 1.162 143 F CA -1.414 56.593 58.000 0.011 0.000 0.910 143 F CB 0.474 39.588 39.000 0.190 0.000 1.314 143 F HN 0.598 nan 8.300 nan 0.000 0.454 144 F N 4.027 123.593 119.950 -0.641 0.000 2.623 144 F HA 0.135 4.662 4.527 0.000 0.000 0.383 144 F C 1.659 177.414 175.800 -0.074 0.000 1.077 144 F CA 0.431 58.194 58.000 -0.395 0.000 1.268 144 F CB 0.365 39.001 39.000 -0.606 0.000 1.053 144 F HN 0.325 nan 8.300 nan 0.000 0.571 145 R N 1.620 122.199 120.500 0.131 0.000 2.193 145 R HA -0.057 4.283 4.340 0.000 0.000 0.213 145 R C 1.020 177.434 176.300 0.190 0.000 1.055 145 R CA 0.721 56.901 56.100 0.133 0.000 0.995 145 R CB -0.141 30.181 30.300 0.038 0.000 0.893 145 R HN 0.579 nan 8.270 nan 0.000 0.459 146 N N 0.715 119.514 118.700 0.164 0.000 2.412 146 N HA -0.006 4.735 4.740 0.000 0.000 0.184 146 N C 0.473 176.094 175.510 0.186 0.000 1.101 146 N CA 0.462 53.636 53.050 0.207 0.000 0.881 146 N CB 0.624 39.181 38.487 0.115 0.000 0.969 146 N HN 0.060 nan 8.380 nan 0.000 0.459 147 V N -3.192 116.828 119.914 0.177 0.000 3.141 147 V HA 0.684 4.804 4.120 0.000 0.000 0.312 147 V C -0.279 175.954 176.094 0.232 0.000 1.157 147 V CA -1.000 61.392 62.300 0.152 0.000 1.041 147 V CB 2.261 34.167 31.823 0.138 0.000 1.071 147 V HN -0.303 nan 8.190 nan 0.000 0.441 148 V N 1.078 121.051 119.914 0.099 0.000 2.407 148 V HA 0.324 4.444 4.120 0.000 0.000 0.291 148 V C -0.957 175.129 176.094 -0.014 0.000 1.018 148 V CA -0.233 62.096 62.300 0.050 0.000 0.842 148 V CB 1.624 33.380 31.823 -0.112 0.000 0.996 148 V HN 0.992 nan 8.190 nan 0.000 0.426 149 W N 7.279 128.440 121.300 -0.233 0.000 2.430 149 W HA 0.452 5.112 4.660 0.000 0.000 0.380 149 W C -0.360 175.983 176.519 -0.294 0.000 1.045 149 W CA -1.450 55.660 57.345 -0.392 0.000 1.547 149 W CB -0.089 28.831 29.460 -0.899 0.000 1.554 149 W HN 0.463 nan 8.180 nan 0.000 0.378 150 L N 7.079 128.315 121.223 0.022 0.000 2.453 150 L HA 0.130 4.470 4.340 0.000 0.000 0.272 150 L C 0.475 177.452 176.870 0.179 0.000 1.182 150 L CA -0.096 54.696 54.840 -0.080 0.000 0.858 150 L CB 0.247 42.107 42.059 -0.331 0.000 1.120 150 L HN 0.071 nan 8.230 nan 0.000 0.474 151 I N 2.484 123.087 120.570 0.055 0.000 2.740 151 I HA 0.276 4.446 4.170 0.000 0.000 0.303 151 I C 0.095 176.316 176.117 0.175 0.000 1.044 151 I CA -0.919 60.429 61.300 0.079 0.000 1.064 151 I CB 1.953 39.834 38.000 -0.200 0.000 1.249 151 I HN 0.620 nan 8.210 nan 0.000 0.433 152 K N 3.670 124.223 120.400 0.254 0.000 2.397 152 K HA 0.139 4.459 4.320 0.000 0.000 0.265 152 K C -0.487 176.123 176.600 0.017 0.000 0.982 152 K CA -0.106 56.303 56.287 0.203 0.000 0.931 152 K CB 1.091 33.706 32.500 0.192 0.000 0.943 152 K HN 0.571 nan 8.250 nan 0.000 0.501 153 K N 1.460 121.832 120.400 -0.048 0.000 2.482 153 K HA 0.102 4.422 4.320 0.000 0.000 0.251 153 K C -0.992 175.574 176.600 -0.057 0.000 0.936 153 K CA -0.589 55.657 56.287 -0.068 0.000 0.791 153 K CB 0.920 33.356 32.500 -0.107 0.000 1.213 153 K HN 0.818 nan 8.250 nan 0.000 0.428 154 N N 3.711 122.388 118.700 -0.039 0.000 2.727 154 N HA -0.223 4.518 4.740 0.000 0.000 0.249 154 N C -0.947 174.552 175.510 -0.017 0.000 1.048 154 N CA 1.134 54.167 53.050 -0.029 0.000 0.714 154 N CB -1.169 37.299 38.487 -0.032 0.000 0.959 154 N HN 0.955 nan 8.380 nan 0.000 0.544 155 N N -2.658 116.036 118.700 -0.009 0.000 2.725 155 N HA -0.231 4.509 4.740 0.000 0.000 0.249 155 N C -0.176 175.350 175.510 0.026 0.000 1.103 155 N CA 1.436 54.490 53.050 0.007 0.000 0.707 155 N CB -0.947 37.542 38.487 0.003 0.000 1.043 155 N HN 0.748 nan 8.380 nan 0.000 0.553 156 A N -0.238 122.599 122.820 0.028 0.000 2.587 156 A HA 0.681 5.002 4.320 0.000 0.000 0.293 156 A C -1.499 176.138 177.584 0.088 0.000 1.087 156 A CA -0.538 51.531 52.037 0.053 0.000 0.692 156 A CB 1.545 20.550 19.000 0.009 0.000 1.291 156 A HN 0.236 nan 8.150 nan 0.000 0.407 157 Y N 2.258 122.561 120.300 0.005 0.000 2.628 157 Y HA 0.407 4.958 4.550 0.000 0.000 0.354 157 Y C -2.516 173.450 175.900 0.111 0.000 1.061 157 Y CA -1.900 56.241 58.100 0.067 0.000 1.251 157 Y CB 1.488 40.057 38.460 0.181 0.000 1.098 157 Y HN 0.531 nan 8.280 nan 0.000 0.626 158 P HA 0.041 nan 4.420 nan 0.000 0.269 158 P C -0.212 177.267 177.300 0.298 0.000 1.209 158 P CA 0.119 63.305 63.100 0.144 0.000 0.776 158 P CB 0.950 32.668 31.700 0.030 0.000 0.876 159 T N 3.027 117.720 114.554 0.233 0.000 2.908 159 T HA 0.111 4.461 4.350 0.000 0.000 0.301 159 T C 0.822 175.638 174.700 0.194 0.000 1.019 159 T CA 0.344 62.569 62.100 0.208 0.000 1.152 159 T CB -0.324 68.634 68.868 0.151 0.000 0.966 159 T HN 0.207 nan 8.240 nan 0.000 0.540 160 I N 3.412 124.075 120.570 0.154 0.000 2.396 160 I HA 0.319 4.489 4.170 0.000 0.000 0.292 160 I C 0.639 176.831 176.117 0.124 0.000 0.999 160 I CA -0.256 61.131 61.300 0.145 0.000 1.310 160 I CB 0.931 38.999 38.000 0.114 0.000 1.404 160 I HN 0.400 nan 8.210 nan 0.000 0.496 161 K N 6.322 126.808 120.400 0.144 0.000 2.640 161 K HA 0.481 4.801 4.320 0.000 0.000 0.245 161 K C -1.236 175.439 176.600 0.125 0.000 0.962 161 K CA -0.862 55.491 56.287 0.110 0.000 0.896 161 K CB 1.403 33.950 32.500 0.078 0.000 1.147 161 K HN 0.369 nan 8.250 nan 0.000 0.445 162 R N 0.786 121.389 120.500 0.171 0.000 2.686 162 R HA 0.474 4.814 4.340 0.000 0.000 0.283 162 R C -0.990 175.423 176.300 0.189 0.000 0.978 162 R CA -0.829 55.379 56.100 0.180 0.000 0.897 162 R CB 2.100 32.555 30.300 0.259 0.000 1.192 162 R HN 0.487 nan 8.270 nan 0.000 0.457 163 S N 1.342 117.120 115.700 0.131 0.000 2.548 163 S HA 0.654 5.124 4.470 0.000 0.000 0.286 163 S C -1.862 172.829 174.600 0.151 0.000 1.098 163 S CA -0.587 57.673 58.200 0.099 0.000 0.930 163 S CB 1.031 64.240 63.200 0.015 0.000 1.070 163 S HN 0.492 nan 8.310 nan 0.000 0.480 164 Y N 4.332 124.649 120.300 0.028 0.000 2.386 164 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 164 Y C -0.804 175.096 175.900 -0.000 0.000 1.002 164 Y CA -0.764 57.350 58.100 0.024 0.000 1.068 164 Y CB 1.215 39.717 38.460 0.069 0.000 1.203 164 Y HN 0.663 nan 8.280 nan 0.000 0.443 165 N N 4.662 122.827 118.700 -0.892 0.000 2.438 165 N HA 0.100 4.840 4.740 0.000 0.000 0.282 165 N C -1.181 173.793 175.510 -0.893 0.000 1.037 165 N CA -0.215 52.446 53.050 -0.647 0.000 0.942 165 N CB 1.001 39.271 38.487 -0.363 0.000 1.136 165 N HN 0.817 nan 8.380 nan 0.000 0.481 166 N N 2.306 120.792 118.700 -0.357 0.000 2.508 166 N HA -0.001 4.739 4.740 0.000 0.000 0.253 166 N C 0.474 175.939 175.510 -0.074 0.000 1.145 166 N CA -0.086 52.911 53.050 -0.087 0.000 0.973 166 N CB 0.002 38.554 38.487 0.109 0.000 1.305 166 N HN 0.523 nan 8.380 nan 0.000 0.506 167 T N -0.913 113.586 114.554 -0.092 0.000 3.219 167 T HA 0.165 4.515 4.350 0.000 0.000 0.249 167 T C 0.433 175.140 174.700 0.011 0.000 1.099 167 T CA -0.281 61.791 62.100 -0.046 0.000 0.988 167 T CB -0.320 68.512 68.868 -0.059 0.000 0.999 167 T HN 0.255 nan 8.240 nan 0.000 0.550 168 N N 1.409 120.136 118.700 0.045 0.000 2.476 168 N HA 0.243 4.983 4.740 0.000 0.000 0.276 168 N C 0.715 176.252 175.510 0.045 0.000 1.204 168 N CA -0.566 52.517 53.050 0.055 0.000 0.974 168 N CB 1.268 39.804 38.487 0.082 0.000 1.204 168 N HN 0.298 nan 8.380 nan 0.000 0.543 169 Q N 0.075 119.901 119.800 0.044 0.000 2.398 169 Q HA 0.039 4.379 4.340 0.000 0.000 0.204 169 Q C -0.457 175.572 176.000 0.048 0.000 0.932 169 Q CA 0.751 56.578 55.803 0.040 0.000 0.916 169 Q CB 0.237 28.997 28.738 0.036 0.000 1.024 169 Q HN 0.514 nan 8.270 nan 0.000 0.504 170 E N 0.975 121.209 120.200 0.057 0.000 2.248 170 E HA 0.147 4.497 4.350 0.000 0.000 0.272 170 E C -0.880 175.764 176.600 0.074 0.000 1.008 170 E CA -0.578 55.861 56.400 0.065 0.000 0.856 170 E CB 0.708 30.448 29.700 0.066 0.000 1.120 170 E HN -0.052 nan 8.360 nan 0.000 0.397 171 D N 0.640 121.088 120.400 0.080 0.000 2.423 171 D HA 0.106 4.746 4.640 0.000 0.000 0.238 171 D C -0.715 175.636 176.300 0.086 0.000 1.142 171 D CA -0.020 54.034 54.000 0.091 0.000 0.884 171 D CB 0.530 41.393 40.800 0.104 0.000 1.199 171 D HN 0.064 nan 8.370 nan 0.000 0.438 172 L N 2.581 123.866 121.223 0.103 0.000 2.333 172 L HA 0.339 4.679 4.340 0.000 0.000 0.280 172 L C -1.176 175.758 176.870 0.106 0.000 1.004 172 L CA -0.872 54.023 54.840 0.092 0.000 0.820 172 L CB 1.626 43.766 42.059 0.135 0.000 1.247 172 L HN 0.229 nan 8.230 nan 0.000 0.416 173 L N 6.470 127.718 121.223 0.042 0.000 2.260 173 L HA 0.575 4.915 4.340 0.000 0.000 0.289 173 L C -0.940 176.040 176.870 0.185 0.000 1.057 173 L CA 0.390 55.286 54.840 0.092 0.000 0.811 173 L CB 0.368 42.328 42.059 -0.166 0.000 1.184 173 L HN 0.496 nan 8.230 nan 0.000 0.429 174 I N 6.250 127.011 120.570 0.317 0.000 2.433 174 I HA 0.392 4.562 4.170 0.000 0.000 0.292 174 I C -0.791 175.669 176.117 0.572 0.000 1.001 174 I CA -0.612 60.913 61.300 0.376 0.000 1.119 174 I CB 1.647 39.867 38.000 0.366 0.000 1.289 174 I HN 0.530 nan 8.210 nan 0.000 0.438 175 L N 5.967 127.478 121.223 0.479 0.000 2.346 175 L HA 0.695 5.035 4.340 0.000 0.000 0.274 175 L C -0.900 176.298 176.870 0.547 0.000 1.007 175 L CA -0.461 54.634 54.840 0.425 0.000 0.818 175 L CB 1.604 43.761 42.059 0.162 0.000 1.284 175 L HN 0.737 nan 8.230 nan 0.000 0.424 176 W N 1.074 122.516 121.300 0.236 0.000 2.923 176 W HA 0.888 5.548 4.660 0.000 0.000 0.373 176 W C -0.800 175.900 176.519 0.301 0.000 1.205 176 W CA -0.703 56.768 57.345 0.210 0.000 1.180 176 W CB 1.055 30.667 29.460 0.253 0.000 1.477 176 W HN 0.668 nan 8.180 nan 0.000 0.581 177 G N 0.238 109.186 108.800 0.247 0.000 2.663 177 G HA2 0.661 4.621 3.960 0.000 0.000 0.299 177 G HA3 0.661 4.621 3.960 0.000 0.000 0.299 177 G C -2.445 172.467 174.900 0.020 0.000 1.372 177 G CA -0.910 44.066 45.100 -0.206 0.000 0.781 177 G HN 1.112 nan 8.290 nan 0.000 0.491 178 I N -0.577 119.838 120.570 -0.259 0.000 2.686 178 I HA 0.491 4.661 4.170 0.000 0.000 0.295 178 I C -0.893 174.932 176.117 -0.486 0.000 1.114 178 I CA -1.010 60.170 61.300 -0.200 0.000 1.038 178 I CB 2.399 40.363 38.000 -0.060 0.000 1.238 178 I HN 0.702 nan 8.210 nan 0.000 0.420 179 H N 6.273 125.041 119.070 -0.503 0.000 2.517 179 H HA 0.344 4.900 4.556 0.000 0.000 0.317 179 H C -1.141 173.974 175.328 -0.356 0.000 1.080 179 H CA -0.700 55.067 56.048 -0.468 0.000 1.301 179 H CB 0.741 30.329 29.762 -0.289 0.000 1.425 179 H HN 0.546 nan 8.280 nan 0.000 0.471 180 H N 6.670 125.568 119.070 -0.286 0.000 2.724 180 H HA 0.210 4.767 4.556 0.000 0.000 0.278 180 H C -2.291 172.784 175.328 -0.421 0.000 1.159 180 H CA -2.253 53.630 56.048 -0.275 0.000 1.254 180 H CB 0.947 30.649 29.762 -0.100 0.000 1.412 180 H HN 0.580 nan 8.280 nan 0.000 0.488 181 P HA -0.046 nan 4.420 nan 0.000 0.271 181 P C 1.183 178.499 177.300 0.026 0.000 1.244 181 P CA -0.327 62.661 63.100 -0.187 0.000 0.793 181 P CB 1.038 32.715 31.700 -0.037 0.000 0.984 182 N N 0.679 119.439 118.700 0.099 0.000 2.416 182 N HA -0.055 4.685 4.740 0.000 0.000 0.177 182 N C -0.263 175.282 175.510 0.059 0.000 1.036 182 N CA 0.798 53.900 53.050 0.086 0.000 0.901 182 N CB -0.455 38.093 38.487 0.102 0.000 0.976 182 N HN 0.486 nan 8.380 nan 0.000 0.444 183 D N -3.050 117.385 120.400 0.058 0.000 2.725 183 D HA 0.424 5.064 4.640 0.000 0.000 0.292 183 D C 0.213 176.540 176.300 0.045 0.000 1.288 183 D CA -0.213 53.814 54.000 0.044 0.000 0.784 183 D CB 0.703 41.526 40.800 0.039 0.000 1.308 183 D HN -0.037 nan 8.370 nan 0.000 0.429 184 A N 0.286 123.128 122.820 0.037 0.000 1.948 184 A HA 0.092 4.412 4.320 0.000 0.000 0.220 184 A C 2.151 179.756 177.584 0.035 0.000 1.177 184 A CA 2.922 54.981 52.037 0.037 0.000 0.636 184 A CB -1.325 17.693 19.000 0.029 0.000 0.815 184 A HN 0.872 nan 8.150 nan 0.000 0.449 185 A N -0.579 122.259 122.820 0.030 0.000 1.902 185 A HA -0.186 4.134 4.320 0.000 0.000 0.217 185 A C 2.043 179.640 177.584 0.020 0.000 1.181 185 A CA 1.812 53.863 52.037 0.022 0.000 0.623 185 A CB -0.485 18.527 19.000 0.020 0.000 0.818 185 A HN 0.685 nan 8.150 nan 0.000 0.443 186 E N -0.867 119.355 120.200 0.036 0.000 2.107 186 E HA -0.251 4.099 4.350 0.000 0.000 0.191 186 E C 2.147 178.759 176.600 0.019 0.000 0.982 186 E CA 1.209 57.632 56.400 0.038 0.000 0.809 186 E CB -0.107 29.649 29.700 0.093 0.000 0.756 186 E HN 0.600 nan 8.360 nan 0.000 0.459 187 Q N 0.384 120.222 119.800 0.063 0.000 2.077 187 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 187 Q C 1.948 177.984 176.000 0.060 0.000 0.989 187 Q CA 2.769 58.645 55.803 0.122 0.000 0.853 187 Q CB -0.676 28.133 28.738 0.118 0.000 0.907 187 Q HN 0.209 nan 8.270 nan 0.000 0.418 188 T N 0.475 115.045 114.554 0.027 0.000 2.708 188 T HA -0.142 4.208 4.350 0.000 0.000 0.266 188 T C 1.592 176.271 174.700 -0.034 0.000 1.037 188 T CA 1.501 63.608 62.100 0.011 0.000 1.146 188 T CB -0.291 68.585 68.868 0.013 0.000 0.865 188 T HN 0.389 nan 8.240 nan 0.000 0.435 189 K N 0.611 120.974 120.400 -0.061 0.000 2.103 189 K HA -0.027 4.293 4.320 0.000 0.000 0.207 189 K C 2.056 178.548 176.600 -0.179 0.000 1.048 189 K CA 1.114 57.345 56.287 -0.094 0.000 0.930 189 K CB -0.151 32.301 32.500 -0.080 0.000 0.716 189 K HN 0.323 nan 8.250 nan 0.000 0.444 190 L N -1.110 119.912 121.223 -0.336 0.000 2.221 190 L HA -0.021 4.319 4.340 0.000 0.000 0.202 190 L C 1.414 177.954 176.870 -0.550 0.000 1.074 190 L CA 0.689 55.159 54.840 -0.616 0.000 0.795 190 L CB -0.058 41.331 42.059 -1.117 0.000 0.960 190 L HN 0.176 nan 8.230 nan 0.000 0.458 191 Y N -1.871 118.444 120.300 0.025 0.000 2.445 191 Y HA 0.128 4.678 4.550 0.000 0.000 0.247 191 Y C 1.726 177.618 175.900 -0.013 0.000 1.129 191 Y CA -0.180 57.892 58.100 -0.046 0.000 1.251 191 Y CB 0.619 38.937 38.460 -0.237 0.000 1.176 191 Y HN 0.038 nan 8.280 nan 0.000 0.522 192 Q N 0.325 120.181 119.800 0.094 0.000 2.171 192 Q HA -0.259 4.081 4.340 0.000 0.000 0.177 192 Q C -0.637 175.405 176.000 0.071 0.000 2.915 192 Q CA 1.998 57.848 55.803 0.078 0.000 0.195 192 Q CB -1.409 27.392 28.738 0.105 0.000 0.201 192 Q HN 0.446 nan 8.270 nan 0.000 0.378 193 N N 1.825 120.567 118.700 0.071 0.000 2.513 193 N HA 0.116 4.856 4.740 0.000 0.000 0.268 193 N C -1.962 173.570 175.510 0.036 0.000 1.180 193 N CA -0.023 53.053 53.050 0.044 0.000 0.948 193 N CB 0.717 39.217 38.487 0.023 0.000 1.083 193 N HN 0.365 nan 8.380 nan 0.000 0.455 194 P HA 0.020 nan 4.420 nan 0.000 0.230 194 P C -0.251 177.067 177.300 0.031 0.000 1.168 194 P CA 0.845 63.968 63.100 0.039 0.000 0.793 194 P CB 0.405 32.127 31.700 0.036 0.000 0.851 195 T N 0.538 115.110 114.554 0.029 0.000 2.864 195 T HA 0.487 4.837 4.350 0.000 0.000 0.299 195 T C -0.094 174.633 174.700 0.045 0.000 1.011 195 T CA -0.415 61.710 62.100 0.042 0.000 0.975 195 T CB 1.430 70.330 68.868 0.053 0.000 0.962 195 T HN 0.104 nan 8.240 nan 0.000 0.448 196 T N 0.352 114.915 114.554 0.016 0.000 2.831 196 T HA 0.891 5.241 4.350 0.000 0.000 0.287 196 T C -1.283 173.423 174.700 0.010 0.000 1.070 196 T CA -0.988 61.065 62.100 -0.078 0.000 1.010 196 T CB 1.814 70.523 68.868 -0.266 0.000 1.264 196 T HN 0.689 nan 8.240 nan 0.000 0.532 197 Y N -2.631 117.609 120.300 -0.100 0.000 2.741 197 Y HA 0.710 5.260 4.550 0.000 0.000 0.339 197 Y C -2.183 173.646 175.900 -0.119 0.000 1.226 197 Y CA -1.646 56.403 58.100 -0.086 0.000 1.072 197 Y CB 0.692 39.113 38.460 -0.064 0.000 1.331 197 Y HN 0.534 nan 8.280 nan 0.000 0.453 198 V N 2.745 122.655 119.914 -0.006 0.000 2.419 198 V HA 0.570 4.690 4.120 0.000 0.000 0.287 198 V C -0.641 175.484 176.094 0.051 0.000 1.017 198 V CA -0.312 61.923 62.300 -0.108 0.000 0.844 198 V CB 1.212 33.006 31.823 -0.049 0.000 1.011 198 V HN 0.938 nan 8.190 nan 0.000 0.429 199 S N 4.474 120.221 115.700 0.079 0.000 2.509 199 S HA 0.882 5.352 4.470 0.000 0.000 0.297 199 S C -0.777 173.730 174.600 -0.154 0.000 1.118 199 S CA -0.702 57.498 58.200 0.001 0.000 1.074 199 S CB 2.062 65.278 63.200 0.027 0.000 1.038 199 S HN 0.400 nan 8.310 nan 0.000 0.498 200 V N 1.630 121.408 119.914 -0.226 0.000 2.638 200 V HA 0.852 4.972 4.120 0.000 0.000 0.306 200 V C 0.345 176.230 176.094 -0.349 0.000 1.052 200 V CA -0.366 61.659 62.300 -0.458 0.000 0.885 200 V CB 1.798 33.238 31.823 -0.638 0.000 0.999 200 V HN 1.240 nan 8.190 nan 0.000 0.424 201 G N 1.825 110.394 108.800 -0.386 0.000 2.701 201 G HA2 0.752 4.712 3.960 0.000 0.000 0.300 201 G HA3 0.752 4.712 3.960 0.000 0.000 0.300 201 G C -0.542 174.209 174.900 -0.248 0.000 1.410 201 G CA 0.056 45.003 45.100 -0.255 0.000 1.014 201 G HN 0.869 nan 8.290 nan 0.000 0.509 202 T N -1.872 112.577 114.554 -0.174 0.000 2.676 202 T HA 0.535 4.885 4.350 0.000 0.000 0.269 202 T C 1.406 176.055 174.700 -0.085 0.000 0.952 202 T CA 0.107 62.131 62.100 -0.126 0.000 1.040 202 T CB 1.273 70.083 68.868 -0.096 0.000 1.352 202 T HN 0.203 nan 8.240 nan 0.000 0.554 203 S N 0.367 116.032 115.700 -0.058 0.000 2.423 203 S HA -0.016 4.454 4.470 0.000 0.000 0.231 203 S C 1.921 176.499 174.600 -0.037 0.000 1.014 203 S CA 1.741 59.915 58.200 -0.044 0.000 0.965 203 S CB -0.646 62.536 63.200 -0.029 0.000 0.785 203 S HN 0.960 nan 8.310 nan 0.000 0.495 204 T N -1.864 112.669 114.554 -0.035 0.000 2.955 204 T HA 0.351 4.701 4.350 0.000 0.000 0.251 204 T C 0.150 174.828 174.700 -0.038 0.000 1.002 204 T CA -0.350 61.734 62.100 -0.028 0.000 0.970 204 T CB -0.087 68.775 68.868 -0.011 0.000 1.091 204 T HN 0.135 nan 8.240 nan 0.000 0.495 205 L N 2.883 124.075 121.223 -0.052 0.000 2.289 205 L HA 0.754 5.095 4.340 0.000 0.000 0.285 205 L C -1.081 175.738 176.870 -0.084 0.000 1.049 205 L CA -0.544 54.259 54.840 -0.061 0.000 0.804 205 L CB 1.313 43.339 42.059 -0.056 0.000 1.195 205 L HN 0.193 nan 8.230 nan 0.000 0.428 206 N N 4.101 122.757 118.700 -0.074 0.000 2.480 206 N HA 0.454 5.195 4.740 0.000 0.000 0.289 206 N C -1.754 173.708 175.510 -0.079 0.000 1.073 206 N CA -0.437 52.562 53.050 -0.084 0.000 0.885 206 N CB 1.227 39.672 38.487 -0.069 0.000 1.421 206 N HN 0.766 nan 8.380 nan 0.000 0.503 207 Q N 2.701 122.444 119.800 -0.096 0.000 2.353 207 Q HA 0.469 4.809 4.340 0.000 0.000 0.275 207 Q C -1.775 174.171 176.000 -0.090 0.000 1.029 207 Q CA -0.796 54.954 55.803 -0.089 0.000 0.848 207 Q CB 1.827 30.510 28.738 -0.090 0.000 1.390 207 Q HN 0.542 nan 8.270 nan 0.000 0.401 208 R N 2.234 122.692 120.500 -0.071 0.000 2.510 208 R HA 0.483 4.823 4.340 0.000 0.000 0.294 208 R C -1.631 174.667 176.300 -0.004 0.000 1.056 208 R CA -0.219 55.860 56.100 -0.035 0.000 0.918 208 R CB 2.030 32.289 30.300 -0.068 0.000 1.187 208 R HN 0.741 nan 8.270 nan 0.000 0.437 209 S N 2.144 117.864 115.700 0.033 0.000 2.509 209 S HA 0.445 4.915 4.470 0.000 0.000 0.297 209 S C -0.987 173.688 174.600 0.125 0.000 1.118 209 S CA -0.611 57.636 58.200 0.079 0.000 1.074 209 S CB 2.162 65.415 63.200 0.089 0.000 1.038 209 S HN 0.378 nan 8.310 nan 0.000 0.498 210 V N 4.139 124.133 119.914 0.133 0.000 2.628 210 V HA 0.551 4.671 4.120 0.000 0.000 0.306 210 V C -2.577 173.609 176.094 0.153 0.000 1.045 210 V CA -2.452 59.920 62.300 0.121 0.000 0.905 210 V CB 1.987 33.867 31.823 0.094 0.000 0.997 210 V HN 0.638 nan 8.190 nan 0.000 0.436 211 P HA 0.266 nan 4.420 nan 0.000 0.271 211 P C -1.049 176.355 177.300 0.174 0.000 1.220 211 P CA -0.016 63.200 63.100 0.194 0.000 0.768 211 P CB 0.309 32.023 31.700 0.023 0.000 0.848 212 E N 2.913 123.228 120.200 0.192 0.000 2.026 212 E HA 0.207 4.557 4.350 0.000 0.000 0.253 212 E C -0.151 176.440 176.600 -0.016 0.000 1.056 212 E CA -0.345 56.030 56.400 -0.042 0.000 0.927 212 E CB -0.058 29.487 29.700 -0.259 0.000 1.172 212 E HN 0.431 nan 8.360 nan 0.000 0.445 213 I N 3.104 123.687 120.570 0.021 0.000 2.574 213 I HA 0.075 4.245 4.170 0.000 0.000 0.291 213 I C 0.375 176.498 176.117 0.011 0.000 1.131 213 I CA 0.390 61.702 61.300 0.021 0.000 1.352 213 I CB 0.069 38.086 38.000 0.029 0.000 1.431 213 I HN 0.426 nan 8.210 nan 0.000 0.543 214 A N 4.526 127.354 122.820 0.013 0.000 2.583 214 A HA 0.731 5.051 4.320 0.000 0.000 0.289 214 A C -0.562 177.039 177.584 0.028 0.000 1.151 214 A CA -0.558 51.486 52.037 0.012 0.000 0.695 214 A CB 1.931 20.926 19.000 -0.009 0.000 1.290 214 A HN 0.358 nan 8.150 nan 0.000 0.419 215 T N 1.189 115.758 114.554 0.025 0.000 2.772 215 T HA 0.582 4.932 4.350 0.000 0.000 0.288 215 T C -0.276 174.440 174.700 0.026 0.000 0.994 215 T CA -0.556 61.564 62.100 0.032 0.000 0.951 215 T CB -0.144 68.742 68.868 0.029 0.000 0.933 215 T HN 0.730 nan 8.240 nan 0.000 0.447 216 R N 3.659 124.179 120.500 0.032 0.000 2.930 216 R HA 0.656 4.996 4.340 0.000 0.000 0.257 216 R C -3.084 173.230 176.300 0.024 0.000 1.107 216 R CA -2.426 53.689 56.100 0.025 0.000 0.999 216 R CB -0.432 29.883 30.300 0.024 0.000 1.209 216 R HN 0.298 nan 8.270 nan 0.000 0.486 217 P HA 0.023 nan 4.420 nan 0.000 0.267 217 P C -0.793 176.513 177.300 0.010 0.000 1.200 217 P CA 0.051 63.158 63.100 0.013 0.000 0.772 217 P CB 0.405 32.111 31.700 0.010 0.000 0.855 218 K N 1.233 121.637 120.400 0.006 0.000 2.368 218 K HA 0.339 4.659 4.320 0.000 0.000 0.282 218 K C -0.629 175.963 176.600 -0.014 0.000 1.035 218 K CA -0.290 55.994 56.287 -0.005 0.000 0.973 218 K CB 0.463 32.962 32.500 -0.002 0.000 0.957 218 K HN 0.172 nan 8.250 nan 0.000 0.474 219 V N 4.049 123.944 119.914 -0.033 0.000 2.525 219 V HA 0.101 4.222 4.120 0.000 0.000 0.299 219 V C -0.378 175.677 176.094 -0.064 0.000 1.034 219 V CA -1.031 61.248 62.300 -0.034 0.000 0.863 219 V CB 1.461 33.271 31.823 -0.023 0.000 0.999 219 V HN 0.879 nan 8.190 nan 0.000 0.423 220 N N 3.800 122.474 118.700 -0.043 0.000 2.727 220 N HA -0.214 4.526 4.740 0.000 0.000 0.249 220 N C 1.223 176.697 175.510 -0.060 0.000 1.048 220 N CA 1.627 54.648 53.050 -0.048 0.000 0.714 220 N CB -1.109 37.344 38.487 -0.058 0.000 0.959 220 N HN 1.602 nan 8.380 nan 0.000 0.544 221 G N -1.771 107.004 108.800 -0.041 0.000 2.189 221 G HA2 -0.347 3.613 3.960 0.000 0.000 0.267 221 G HA3 -0.347 3.613 3.960 0.000 0.000 0.267 221 G C -0.203 174.674 174.900 -0.038 0.000 0.975 221 G CA 0.740 45.824 45.100 -0.027 0.000 0.644 221 G HN 0.472 nan 8.290 nan 0.000 0.537 222 Q N -0.150 119.593 119.800 -0.096 0.000 2.312 222 Q HA 0.667 5.007 4.340 0.000 0.000 0.263 222 Q C 0.474 176.446 176.000 -0.048 0.000 0.995 222 Q CA -0.331 55.402 55.803 -0.116 0.000 0.853 222 Q CB 1.774 30.252 28.738 -0.434 0.000 1.300 222 Q HN 0.106 nan 8.270 nan 0.000 0.448 223 S N 0.447 116.167 115.700 0.033 0.000 2.540 223 S HA 0.225 4.695 4.470 0.000 0.000 0.218 223 S C 0.591 175.259 174.600 0.113 0.000 0.977 223 S CA 0.013 58.247 58.200 0.057 0.000 0.918 223 S CB 0.497 63.732 63.200 0.057 0.000 0.806 223 S HN 0.682 nan 8.310 nan 0.000 0.496 224 G N 1.209 110.125 108.800 0.195 0.000 2.511 224 G HA2 0.685 4.645 3.960 0.000 0.000 0.316 224 G HA3 0.685 4.645 3.960 0.000 0.000 0.316 224 G C -0.538 174.594 174.900 0.386 0.000 1.210 224 G CA -0.570 44.735 45.100 0.342 0.000 0.969 224 G HN 0.104 nan 8.290 nan 0.000 0.492 225 R N -0.625 120.147 120.500 0.454 0.000 2.774 225 R HA 0.447 4.787 4.340 0.000 0.000 0.272 225 R C -0.937 175.560 176.300 0.327 0.000 1.000 225 R CA -0.865 55.483 56.100 0.412 0.000 0.906 225 R CB 2.075 32.518 30.300 0.239 0.000 1.227 225 R HN 0.403 nan 8.270 nan 0.000 0.468 226 M N 1.153 120.858 119.600 0.175 0.000 2.436 226 M HA 0.407 4.887 4.480 0.000 0.000 0.331 226 M C -0.239 175.793 176.300 -0.447 0.000 1.135 226 M CA -0.511 54.617 55.300 -0.287 0.000 0.987 226 M CB 1.873 34.250 32.600 -0.371 0.000 1.687 226 M HN 0.495 nan 8.290 nan 0.000 0.445 227 E N 2.353 122.092 120.200 -0.769 0.000 2.191 227 E HA 0.543 4.893 4.350 0.000 0.000 0.263 227 E C -1.821 173.979 176.600 -1.332 0.000 0.881 227 E CA -0.281 55.661 56.400 -0.763 0.000 0.757 227 E CB 1.360 30.791 29.700 -0.450 0.000 1.147 227 E HN 0.428 nan 8.360 nan 0.000 0.414 228 F N 3.517 122.917 119.950 -0.917 0.000 2.432 228 F HA 0.548 5.075 4.527 0.000 0.000 0.329 228 F C -0.230 174.735 175.800 -1.392 0.000 1.076 228 F CA -0.496 56.830 58.000 -1.123 0.000 1.018 228 F CB 0.995 39.328 39.000 -1.111 0.000 1.201 228 F HN 0.372 nan 8.300 nan 0.000 0.489 229 F N 0.569 120.050 119.950 -0.782 0.000 2.640 229 F HA 0.612 5.139 4.527 0.000 0.000 0.324 229 F C -0.879 174.466 175.800 -0.758 0.000 1.077 229 F CA -1.321 56.131 58.000 -0.914 0.000 0.965 229 F CB 1.916 40.016 39.000 -1.500 0.000 1.351 229 F HN 0.476 nan 8.300 nan 0.000 0.487 230 W N -0.449 120.640 121.300 -0.353 0.000 3.146 230 W HA 0.701 5.361 4.660 0.000 0.000 0.319 230 W C -2.004 174.680 176.519 0.275 0.000 1.258 230 W CA -1.022 56.347 57.345 0.040 0.000 1.189 230 W CB 1.214 30.752 29.460 0.130 0.000 1.412 230 W HN 0.664 nan 8.180 nan 0.000 0.567 231 T N 1.117 116.055 114.554 0.640 0.000 2.792 231 T HA 0.624 4.974 4.350 0.000 0.000 0.303 231 T C -1.602 173.369 174.700 0.451 0.000 1.310 231 T CA -0.617 61.708 62.100 0.376 0.000 1.007 231 T CB 1.684 70.739 68.868 0.313 0.000 1.335 231 T HN 0.404 nan 8.240 nan 0.000 0.504 232 I N 3.292 124.052 120.570 0.317 0.000 2.330 232 I HA 0.425 4.596 4.170 0.000 0.000 0.289 232 I C -0.798 175.426 176.117 0.177 0.000 1.001 232 I CA -0.884 60.577 61.300 0.268 0.000 1.193 232 I CB 1.560 39.719 38.000 0.266 0.000 1.345 232 I HN 0.376 nan 8.210 nan 0.000 0.461 233 L N 8.248 129.570 121.223 0.165 0.000 2.257 233 L HA 0.384 4.724 4.340 0.000 0.000 0.290 233 L C 0.044 176.980 176.870 0.110 0.000 1.044 233 L CA -0.260 54.656 54.840 0.127 0.000 0.810 233 L CB 0.271 42.424 42.059 0.157 0.000 1.193 233 L HN 0.347 nan 8.230 nan 0.000 0.425 234 K N 5.512 125.959 120.400 0.080 0.000 2.219 234 K HA 0.312 4.632 4.320 0.000 0.000 0.258 234 K C -2.356 174.276 176.600 0.054 0.000 1.008 234 K CA -1.909 54.418 56.287 0.066 0.000 0.928 234 K CB -0.012 32.517 32.500 0.049 0.000 0.983 234 K HN 0.388 nan 8.250 nan 0.000 0.484 235 P HA 0.018 nan 4.420 nan 0.000 0.265 235 P C 0.090 177.396 177.300 0.010 0.000 1.193 235 P CA 0.453 63.573 63.100 0.033 0.000 0.765 235 P CB 0.349 32.069 31.700 0.033 0.000 0.823 236 N N -0.847 117.846 118.700 -0.012 0.000 2.965 236 N HA -0.178 4.562 4.740 0.000 0.000 0.232 236 N C 0.032 175.518 175.510 -0.040 0.000 0.913 236 N CA 1.240 54.271 53.050 -0.032 0.000 0.981 236 N CB -1.068 37.407 38.487 -0.021 0.000 1.077 236 N HN 0.521 nan 8.380 nan 0.000 0.589 237 D N 0.039 120.423 120.400 -0.027 0.000 2.340 237 D HA 0.723 5.363 4.640 0.000 0.000 0.251 237 D C -0.289 175.979 176.300 -0.054 0.000 1.080 237 D CA 0.101 54.082 54.000 -0.032 0.000 0.971 237 D CB 1.396 42.190 40.800 -0.009 0.000 1.137 237 D HN 0.274 nan 8.370 nan 0.000 0.475 238 A N 1.599 124.381 122.820 -0.063 0.000 2.380 238 A HA 0.676 4.996 4.320 0.000 0.000 0.315 238 A C -1.010 176.527 177.584 -0.079 0.000 1.101 238 A CA -0.738 51.252 52.037 -0.079 0.000 0.771 238 A CB 0.926 19.869 19.000 -0.096 0.000 1.287 238 A HN 0.592 nan 8.150 nan 0.000 0.436 239 I N 1.306 121.834 120.570 -0.071 0.000 2.474 239 I HA 0.451 4.621 4.170 0.000 0.000 0.294 239 I C -1.362 174.593 176.117 -0.271 0.000 1.005 239 I CA -0.780 60.385 61.300 -0.225 0.000 1.113 239 I CB 1.596 39.444 38.000 -0.254 0.000 1.289 239 I HN 0.610 nan 8.210 nan 0.000 0.436 240 N N 7.372 125.828 118.700 -0.407 0.000 2.372 240 N HA 0.448 5.188 4.740 0.000 0.000 0.285 240 N C -1.599 173.623 175.510 -0.481 0.000 1.008 240 N CA -0.170 52.706 53.050 -0.289 0.000 0.880 240 N CB 1.654 40.035 38.487 -0.178 0.000 1.239 240 N HN 0.368 nan 8.380 nan 0.000 0.484 241 F N 0.461 120.333 119.950 -0.129 0.000 2.482 241 F HA 0.382 4.909 4.527 0.000 0.000 0.331 241 F C 0.629 176.311 175.800 -0.198 0.000 1.115 241 F CA -0.688 57.170 58.000 -0.236 0.000 0.955 241 F CB 2.055 40.951 39.000 -0.173 0.000 1.136 241 F HN 0.290 nan 8.300 nan 0.000 0.452 242 E N 2.074 122.233 120.200 -0.069 0.000 2.290 242 E HA 0.602 4.952 4.350 0.000 0.000 0.274 242 E C -1.661 174.836 176.600 -0.172 0.000 0.889 242 E CA -0.493 55.888 56.400 -0.033 0.000 0.760 242 E CB 1.996 31.748 29.700 0.087 0.000 1.206 242 E HN 0.543 nan 8.360 nan 0.000 0.419 243 S N 2.744 118.287 115.700 -0.263 0.000 2.542 243 S HA 0.249 4.719 4.470 0.000 0.000 0.276 243 S C -1.081 173.365 174.600 -0.257 0.000 1.148 243 S CA -0.703 57.189 58.200 -0.512 0.000 0.886 243 S CB 0.825 63.698 63.200 -0.545 0.000 1.109 243 S HN 0.656 nan 8.310 nan 0.000 0.458 244 N N 2.129 120.546 118.700 -0.472 0.000 2.275 244 N HA 0.413 5.153 4.740 0.000 0.000 0.236 244 N C 0.230 175.451 175.510 -0.481 0.000 1.154 244 N CA 0.263 53.247 53.050 -0.109 0.000 0.866 244 N CB 0.773 39.195 38.487 -0.108 0.000 1.093 244 N HN 1.043 nan 8.380 nan 0.000 0.515 245 G N 0.058 108.405 108.800 -0.755 0.000 2.358 245 G HA2 0.236 4.196 3.960 0.000 0.000 0.303 245 G HA3 0.236 4.196 3.960 0.000 0.000 0.303 245 G C -0.748 173.632 174.900 -0.867 0.000 1.537 245 G CA -0.519 43.826 45.100 -1.258 0.000 0.928 245 G HN 0.047 nan 8.290 nan 0.000 0.656 246 N N -2.141 115.761 118.700 -1.329 0.000 2.909 246 N HA -0.192 4.548 4.740 0.000 0.000 0.242 246 N C 0.083 175.444 175.510 -0.248 0.000 0.975 246 N CA 1.371 53.845 53.050 -0.960 0.000 0.921 246 N CB -1.075 37.013 38.487 -0.666 0.000 1.112 246 N HN 0.890 nan 8.380 nan 0.000 0.581 247 F N 2.486 122.270 119.950 -0.276 0.000 2.504 247 F HA 0.346 4.873 4.527 0.000 0.000 0.369 247 F C 0.184 175.932 175.800 -0.087 0.000 1.082 247 F CA -1.311 56.612 58.000 -0.128 0.000 1.216 247 F CB 0.309 39.240 39.000 -0.115 0.000 1.108 247 F HN -0.042 nan 8.300 nan 0.000 0.554 248 I N 7.134 127.639 120.570 -0.109 0.000 2.347 248 I HA 0.286 4.456 4.170 0.000 0.000 0.283 248 I C 0.409 176.190 176.117 -0.561 0.000 1.058 248 I CA -0.665 60.488 61.300 -0.246 0.000 1.202 248 I CB -0.090 37.868 38.000 -0.069 0.000 1.386 248 I HN 0.622 nan 8.210 nan 0.000 0.475 249 A N 9.099 131.286 122.820 -1.054 0.000 2.371 249 A HA 0.676 4.996 4.320 0.000 0.000 0.257 249 A C -2.357 174.975 177.584 -0.420 0.000 1.089 249 A CA -1.095 50.205 52.037 -1.227 0.000 0.794 249 A CB -0.095 18.128 19.000 -1.295 0.000 1.029 249 A HN 0.398 nan 8.150 nan 0.000 0.488 250 P HA 0.177 nan 4.420 nan 0.000 0.271 250 P C 0.244 177.513 177.300 -0.052 0.000 1.218 250 P CA 0.095 63.147 63.100 -0.079 0.000 0.780 250 P CB 1.040 32.706 31.700 -0.057 0.000 0.901 251 E N 1.524 121.703 120.200 -0.035 0.000 2.629 251 E HA 0.073 4.423 4.350 0.000 0.000 0.197 251 E C -0.496 175.912 176.600 -0.320 0.000 0.955 251 E CA 0.094 56.414 56.400 -0.133 0.000 1.191 251 E CB 0.170 29.830 29.700 -0.066 0.000 1.175 251 E HN 0.357 nan 8.360 nan 0.000 0.501 252 Y N 0.430 120.671 120.300 -0.099 0.000 2.420 252 Y HA 0.705 5.255 4.550 0.000 0.000 0.334 252 Y C 0.115 175.854 175.900 -0.268 0.000 1.094 252 Y CA -0.505 57.475 58.100 -0.200 0.000 1.126 252 Y CB 2.084 40.402 38.460 -0.237 0.000 1.217 252 Y HN 0.215 nan 8.280 nan 0.000 0.462 253 A N 1.485 124.190 122.820 -0.191 0.000 2.483 253 A HA 0.864 5.184 4.320 0.000 0.000 0.286 253 A C -2.235 175.076 177.584 -0.454 0.000 1.207 253 A CA -0.759 51.146 52.037 -0.220 0.000 0.764 253 A CB 1.082 20.015 19.000 -0.112 0.000 1.341 253 A HN 0.649 nan 8.150 nan 0.000 0.428 254 Y N 0.339 120.560 120.300 -0.132 0.000 2.361 254 Y HA 0.449 4.999 4.550 0.000 0.000 0.337 254 Y C 0.107 175.878 175.900 -0.214 0.000 0.965 254 Y CA -0.535 57.437 58.100 -0.213 0.000 1.091 254 Y CB 1.973 40.132 38.460 -0.501 0.000 1.182 254 Y HN 0.558 nan 8.280 nan 0.000 0.450 255 K N 3.780 124.194 120.400 0.024 0.000 2.322 255 K HA 0.425 4.745 4.320 0.000 0.000 0.283 255 K C -0.771 175.854 176.600 0.041 0.000 1.042 255 K CA -0.056 56.247 56.287 0.027 0.000 0.958 255 K CB 0.737 33.259 32.500 0.036 0.000 0.984 255 K HN 0.559 nan 8.250 nan 0.000 0.473 256 I N 3.193 123.800 120.570 0.061 0.000 2.331 256 I HA 0.131 4.301 4.170 0.000 0.000 0.292 256 I C -0.507 175.702 176.117 0.155 0.000 0.998 256 I CA -0.873 60.532 61.300 0.174 0.000 1.267 256 I CB 1.470 39.573 38.000 0.173 0.000 1.386 256 I HN 0.188 nan 8.210 nan 0.000 0.476 257 V N 7.209 127.222 119.914 0.165 0.000 2.293 257 V HA 0.175 4.295 4.120 0.000 0.000 0.275 257 V C 0.500 176.626 176.094 0.053 0.000 1.021 257 V CA -0.769 61.583 62.300 0.087 0.000 0.815 257 V CB 0.865 32.733 31.823 0.076 0.000 1.025 257 V HN 0.662 nan 8.190 nan 0.000 0.448 258 K N 3.161 123.596 120.400 0.058 0.000 3.225 258 K HA 0.132 4.452 4.320 0.000 0.000 0.282 258 K C 1.688 178.293 176.600 0.008 0.000 1.060 258 K CA 0.127 56.438 56.287 0.041 0.000 1.186 258 K CB -0.166 32.369 32.500 0.057 0.000 1.214 258 K HN 0.669 nan 8.250 nan 0.000 0.428 259 K N 1.602 121.988 120.400 -0.024 0.000 2.589 259 K HA -0.069 4.251 4.320 0.000 0.000 0.195 259 K C 0.888 177.471 176.600 -0.029 0.000 1.040 259 K CA 0.839 57.105 56.287 -0.035 0.000 0.950 259 K CB -1.461 30.994 32.500 -0.074 0.000 0.781 259 K HN 0.645 nan 8.250 nan 0.000 0.486 260 G N -0.762 108.026 108.800 -0.020 0.000 2.870 260 G HA2 0.359 4.319 3.960 0.000 0.000 0.343 260 G HA3 0.359 4.319 3.960 0.000 0.000 0.343 260 G C 0.697 175.597 174.900 -0.000 0.000 0.114 260 G CA 0.402 45.500 45.100 -0.002 0.000 1.244 260 G HN 1.860 nan 8.290 nan 0.000 0.569 261 G N -0.083 108.724 108.800 0.011 0.000 2.344 261 G HA2 0.503 4.463 3.960 0.000 0.000 0.252 261 G HA3 0.503 4.463 3.960 0.000 0.000 0.252 261 G C -0.346 174.583 174.900 0.049 0.000 1.415 261 G CA 0.719 45.831 45.100 0.020 0.000 1.224 261 G HN 1.956 nan 8.290 nan 0.000 0.616 262 S N -0.346 115.394 115.700 0.066 0.000 2.973 262 S HA 1.101 5.571 4.470 0.000 0.000 0.317 262 S C -0.476 174.170 174.600 0.076 0.000 1.196 262 S CA 0.511 58.792 58.200 0.135 0.000 0.894 262 S CB 1.707 65.056 63.200 0.248 0.000 1.292 262 S HN 2.439 nan 8.310 nan 0.000 0.614 263 A N 0.635 123.503 122.820 0.079 0.000 2.586 263 A HA 0.582 4.902 4.320 0.000 0.000 0.296 263 A C -1.911 175.665 177.584 -0.013 0.000 1.040 263 A CA -0.578 51.465 52.037 0.011 0.000 0.701 263 A CB 0.407 19.403 19.000 -0.008 0.000 1.277 263 A HN 0.650 nan 8.150 nan 0.000 0.413 264 I N 2.762 123.296 120.570 -0.061 0.000 2.328 264 I HA 0.369 4.539 4.170 0.000 0.000 0.287 264 I C 0.140 176.211 176.117 -0.076 0.000 1.012 264 I CA -0.086 61.154 61.300 -0.100 0.000 1.195 264 I CB 1.349 39.264 38.000 -0.141 0.000 1.350 264 I HN 0.806 nan 8.210 nan 0.000 0.464 265 M N 6.844 126.409 119.600 -0.059 0.000 2.300 265 M HA 0.402 4.882 4.480 0.000 0.000 0.348 265 M C -0.948 175.304 176.300 -0.079 0.000 1.151 265 M CA -0.552 54.707 55.300 -0.069 0.000 1.046 265 M CB 0.980 33.553 32.600 -0.044 0.000 1.647 265 M HN 0.265 nan 8.290 nan 0.000 0.451 266 K N 3.170 123.519 120.400 -0.085 0.000 2.234 266 K HA 0.493 4.813 4.320 0.000 0.000 0.277 266 K C -1.198 175.357 176.600 -0.076 0.000 1.038 266 K CA -0.158 56.086 56.287 -0.072 0.000 0.888 266 K CB 1.399 33.868 32.500 -0.051 0.000 1.091 266 K HN 0.772 nan 8.250 nan 0.000 0.467 267 S N 0.413 116.076 115.700 -0.062 0.000 2.552 267 S HA 0.509 4.979 4.470 0.000 0.000 0.272 267 S C 0.331 174.908 174.600 -0.037 0.000 1.150 267 S CA -0.315 57.852 58.200 -0.054 0.000 0.849 267 S CB 1.146 64.311 63.200 -0.058 0.000 1.113 267 S HN 0.599 nan 8.310 nan 0.000 0.458 268 G N 1.703 110.487 108.800 -0.026 0.000 2.986 268 G HA2 0.270 4.230 3.960 0.000 0.000 0.213 268 G HA3 0.270 4.230 3.960 0.000 0.000 0.213 268 G C 0.304 175.200 174.900 -0.007 0.000 1.156 268 G CA -0.071 45.020 45.100 -0.015 0.000 0.763 268 G HN 0.567 nan 8.290 nan 0.000 0.547 269 L N 0.254 121.473 121.223 -0.007 0.000 2.472 269 L HA 0.600 4.940 4.340 0.000 0.000 0.260 269 L C 0.926 177.805 176.870 0.016 0.000 1.209 269 L CA -0.298 54.545 54.840 0.004 0.000 0.817 269 L CB 0.464 42.525 42.059 0.004 0.000 1.106 269 L HN 0.277 nan 8.230 nan 0.000 0.479 270 E N 0.232 120.449 120.200 0.028 0.000 0.000 270 E HA 0.319 4.670 4.350 0.000 0.000 0.000 270 E C -1.189 175.468 176.600 0.095 0.000 0.000 270 E CA -0.758 55.675 56.400 0.055 0.000 0.000 270 E CB 0.618 30.348 29.700 0.049 0.000 0.000 270 E HN 0.415 nan 8.360 nan 0.000 0.000 271 Y N 0.519 120.804 120.300 -0.025 0.000 2.620 271 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 271 Y C 1.422 177.317 175.900 -0.008 0.000 1.186 271 Y CA 0.911 58.996 58.100 -0.024 0.000 1.467 271 Y CB 0.983 39.420 38.460 -0.038 0.000 1.262 271 Y HN 0.502 nan 8.280 nan 0.000 0.550 272 G N 3.375 111.807 108.800 -0.613 0.000 3.337 272 G HA2 -0.001 3.959 3.960 0.000 0.000 0.246 272 G HA3 -0.001 3.959 3.960 0.000 0.000 0.246 272 G C -0.126 174.422 174.900 -0.587 0.000 1.131 272 G CA -0.204 44.621 45.100 -0.457 0.000 0.773 272 G HN 0.906 nan 8.290 nan 0.000 0.544 273 N N -0.742 117.269 118.700 -1.148 0.000 2.705 273 N HA -0.203 4.538 4.740 0.000 0.000 0.255 273 N C 0.083 175.426 175.510 -0.279 0.000 1.008 273 N CA 0.802 53.516 53.050 -0.560 0.000 0.742 273 N CB -1.806 36.568 38.487 -0.187 0.000 0.906 273 N HN 0.639 nan 8.380 nan 0.000 0.541 274 c N -2.339 116.091 118.600 -0.283 0.000 3.285 274 c HA 0.823 5.393 4.570 0.000 0.000 0.320 274 c C -0.390 173.686 174.090 -0.024 0.000 1.411 274 c CA -1.322 54.941 56.329 -0.110 0.000 1.429 274 c CB 1.873 44.318 42.510 -0.109 0.000 1.812 274 c HN 0.473 nan 8.230 nan 0.000 0.454 275 N N -0.434 118.271 118.700 0.009 0.000 2.235 275 N HA 0.771 5.511 4.740 0.000 0.000 0.293 275 N C -1.035 174.493 175.510 0.030 0.000 1.083 275 N CA 0.328 53.404 53.050 0.044 0.000 0.801 275 N CB 2.416 40.930 38.487 0.044 0.000 1.559 275 N HN 1.119 nan 8.380 nan 0.000 0.472 276 T N -0.604 113.976 114.554 0.043 0.000 2.787 276 T HA 0.441 4.791 4.350 0.000 0.000 0.297 276 T C -0.122 174.590 174.700 0.019 0.000 1.221 276 T CA -0.268 61.845 62.100 0.021 0.000 1.006 276 T CB 0.765 69.638 68.868 0.007 0.000 1.328 276 T HN 0.429 nan 8.240 nan 0.000 0.509 277 K N -0.950 119.451 120.400 0.001 0.000 2.373 277 K HA 0.417 4.737 4.320 0.000 0.000 0.200 277 K C 0.343 176.929 176.600 -0.025 0.000 1.054 277 K CA 0.108 56.393 56.287 -0.003 0.000 1.065 277 K CB -0.470 32.028 32.500 -0.002 0.000 0.886 277 K HN 0.671 nan 8.250 nan 0.000 0.546 278 c N 2.028 120.601 118.600 -0.044 0.000 2.505 278 c HA 0.696 5.266 4.570 0.000 0.000 0.342 278 c C -1.665 172.351 174.090 -0.123 0.000 1.121 278 c CA -0.326 55.954 56.329 -0.082 0.000 1.306 278 c CB 0.718 43.183 42.510 -0.076 0.000 1.897 278 c HN 0.702 nan 8.230 nan 0.000 0.446 279 Q N 3.171 122.856 119.800 -0.193 0.000 2.337 279 Q HA 0.772 5.112 4.340 0.000 0.000 0.266 279 Q C -0.024 175.796 176.000 -0.300 0.000 1.023 279 Q CA 0.085 55.728 55.803 -0.266 0.000 0.829 279 Q CB 1.926 30.391 28.738 -0.456 0.000 1.306 279 Q HN 0.906 nan 8.270 nan 0.000 0.449 280 T N 0.168 114.556 114.554 -0.277 0.000 2.930 280 T HA 0.593 4.943 4.350 0.000 0.000 0.290 280 T C -2.128 172.368 174.700 -0.340 0.000 1.052 280 T CA -2.202 59.712 62.100 -0.310 0.000 1.017 280 T CB 1.479 70.186 68.868 -0.269 0.000 1.137 280 T HN 0.429 nan 8.240 nan 0.000 0.511 281 P HA 0.110 nan 4.420 nan 0.000 0.228 281 P C 1.054 178.192 177.300 -0.271 0.000 1.151 281 P CA 0.977 63.864 63.100 -0.355 0.000 0.770 281 P CB -0.032 31.369 31.700 -0.498 0.000 0.786 282 M N -2.659 116.747 119.600 -0.324 0.000 2.461 282 M HA 0.303 4.784 4.480 0.000 0.000 0.255 282 M C 0.698 176.773 176.300 -0.376 0.000 1.137 282 M CA 0.242 55.352 55.300 -0.317 0.000 1.086 282 M CB 0.762 33.121 32.600 -0.402 0.000 1.356 282 M HN -0.095 nan 8.290 nan 0.000 0.487 283 G N 0.094 108.706 108.800 -0.313 0.000 2.339 283 G HA2 0.467 4.427 3.960 0.000 0.000 0.302 283 G HA3 0.467 4.427 3.960 0.000 0.000 0.302 283 G C -1.962 172.881 174.900 -0.095 0.000 1.425 283 G CA -0.572 44.460 45.100 -0.113 0.000 0.899 283 G HN 0.209 nan 8.290 nan 0.000 0.619 284 A N -0.581 122.239 122.820 -0.001 0.000 2.286 284 A HA 0.881 5.201 4.320 0.000 0.000 0.286 284 A C -0.076 177.509 177.584 0.002 0.000 1.097 284 A CA -0.441 51.579 52.037 -0.029 0.000 0.821 284 A CB 0.584 19.575 19.000 -0.015 0.000 1.076 284 A HN 0.954 nan 8.150 nan 0.000 0.490 285 I N 1.037 121.582 120.570 -0.042 0.000 2.509 285 I HA 0.308 4.478 4.170 0.000 0.000 0.293 285 I C -0.575 175.528 176.117 -0.024 0.000 1.020 285 I CA -0.505 60.774 61.300 -0.035 0.000 1.088 285 I CB 2.147 40.081 38.000 -0.109 0.000 1.267 285 I HN 0.655 nan 8.210 nan 0.000 0.430 286 N N 4.449 123.146 118.700 -0.006 0.000 2.664 286 N HA 0.438 5.178 4.740 0.000 0.000 0.257 286 N C -1.392 174.122 175.510 0.006 0.000 1.108 286 N CA -0.208 52.840 53.050 -0.002 0.000 0.822 286 N CB 1.212 39.698 38.487 -0.001 0.000 1.199 286 N HN 0.684 nan 8.380 nan 0.000 0.529 287 S N 0.989 116.694 115.700 0.009 0.000 2.588 287 S HA 0.469 4.939 4.470 0.000 0.000 0.269 287 S C -0.103 174.510 174.600 0.020 0.000 1.157 287 S CA -0.525 57.687 58.200 0.020 0.000 0.824 287 S CB 0.878 64.099 63.200 0.035 0.000 1.126 287 S HN 0.112 nan 8.310 nan 0.000 0.464 288 S N 1.269 116.984 115.700 0.024 0.000 2.517 288 S HA 0.261 4.731 4.470 0.000 0.000 0.214 288 S C 0.704 175.320 174.600 0.028 0.000 0.991 288 S CA -0.200 58.012 58.200 0.020 0.000 0.906 288 S CB -0.248 62.963 63.200 0.019 0.000 0.789 288 S HN 0.665 nan 8.310 nan 0.000 0.513 289 M N 2.809 122.437 119.600 0.047 0.000 2.250 289 M HA 0.069 4.550 4.480 0.000 0.000 0.337 289 M C -1.501 174.827 176.300 0.046 0.000 1.161 289 M CA -1.646 53.698 55.300 0.072 0.000 1.088 289 M CB -0.647 32.018 32.600 0.108 0.000 1.639 289 M HN -0.044 nan 8.290 nan 0.000 0.447 290 P HA 0.036 nan 4.420 nan 0.000 0.227 290 P C -0.270 176.786 177.300 -0.408 0.000 1.161 290 P CA 1.076 64.068 63.100 -0.179 0.000 0.788 290 P CB 0.342 31.929 31.700 -0.187 0.000 0.822 291 F N -0.212 119.756 119.950 0.031 0.000 2.611 291 F HA 0.515 5.042 4.527 0.000 0.000 0.324 291 F C 0.731 176.577 175.800 0.077 0.000 1.061 291 F CA -0.756 57.246 58.000 0.003 0.000 0.954 291 F CB 1.242 40.206 39.000 -0.059 0.000 1.301 291 F HN -0.087 nan 8.300 nan 0.000 0.482 292 H N -1.616 117.581 119.070 0.212 0.000 3.037 292 H HA 0.414 4.970 4.556 0.000 0.000 0.355 292 H C -1.585 173.811 175.328 0.112 0.000 1.263 292 H CA -1.329 54.812 56.048 0.155 0.000 1.129 292 H CB 1.195 31.055 29.762 0.163 0.000 1.861 292 H HN 0.574 nan 8.280 nan 0.000 0.546 293 N N 1.898 120.761 118.700 0.272 0.000 2.365 293 N HA 0.121 4.861 4.740 0.000 0.000 0.257 293 N C -0.097 175.715 175.510 0.504 0.000 1.287 293 N CA -0.370 52.766 53.050 0.143 0.000 0.882 293 N CB 0.592 39.069 38.487 -0.018 0.000 1.250 293 N HN 0.268 nan 8.380 nan 0.000 0.507 294 I N 0.628 121.650 120.570 0.753 0.000 2.110 294 I HA -0.025 4.145 4.170 0.000 0.000 0.236 294 I C 0.668 177.010 176.117 0.375 0.000 1.068 294 I CA 1.663 63.228 61.300 0.442 0.000 1.333 294 I CB -1.298 36.824 38.000 0.202 0.000 1.054 294 I HN 0.428 nan 8.210 nan 0.000 0.402 295 H N 0.093 119.293 119.070 0.217 0.000 3.121 295 H HA 0.209 4.765 4.556 0.000 0.000 0.337 295 H C -2.249 172.749 175.328 -0.550 0.000 1.198 295 H CA -0.859 55.085 56.048 -0.172 0.000 1.274 295 H CB 2.335 32.015 29.762 -0.137 0.000 1.954 295 H HN -0.264 nan 8.280 nan 0.000 0.531 296 P HA -0.029 nan 4.420 nan 0.000 0.225 296 P C -0.263 176.958 177.300 -0.132 0.000 1.156 296 P CA 0.421 63.050 63.100 -0.786 0.000 0.787 296 P CB 0.696 31.956 31.700 -0.733 0.000 0.802 297 L N 1.748 123.081 121.223 0.183 0.000 2.315 297 L HA 0.290 4.630 4.340 0.000 0.000 0.278 297 L C 0.936 177.780 176.870 -0.044 0.000 1.088 297 L CA 0.030 54.907 54.840 0.061 0.000 0.899 297 L CB -0.107 41.990 42.059 0.064 0.000 1.277 297 L HN -0.021 nan 8.230 nan 0.000 0.431 298 T N 0.111 114.642 114.554 -0.038 0.000 2.942 298 T HA 0.833 5.183 4.350 0.000 0.000 0.289 298 T C -0.325 174.311 174.700 -0.106 0.000 1.044 298 T CA -0.760 61.285 62.100 -0.092 0.000 1.023 298 T CB 2.225 71.078 68.868 -0.024 0.000 1.123 298 T HN 0.272 nan 8.240 nan 0.000 0.512 299 I N 0.102 120.572 120.570 -0.166 0.000 2.769 299 I HA 0.624 4.794 4.170 0.000 0.000 0.298 299 I C 0.245 176.291 176.117 -0.118 0.000 1.128 299 I CA 0.216 61.431 61.300 -0.141 0.000 1.031 299 I CB 1.301 39.187 38.000 -0.190 0.000 1.235 299 I HN 1.351 nan 8.210 nan 0.000 0.423 300 G N 3.730 112.494 108.800 -0.060 0.000 2.500 300 G HA2 -0.167 3.793 3.960 0.000 0.000 0.209 300 G HA3 -0.167 3.793 3.960 0.000 0.000 0.209 300 G C -0.839 174.047 174.900 -0.023 0.000 1.283 300 G CA -0.132 44.946 45.100 -0.037 0.000 0.960 300 G HN 0.819 nan 8.290 nan 0.000 0.528 301 E N -0.634 119.556 120.200 -0.017 0.000 1.996 301 E HA 0.521 4.871 4.350 0.000 0.000 0.280 301 E C 0.333 176.928 176.600 -0.009 0.000 1.092 301 E CA 0.185 56.580 56.400 -0.010 0.000 0.862 301 E CB -0.506 29.189 29.700 -0.007 0.000 1.066 301 E HN 0.965 nan 8.360 nan 0.000 0.396 302 c N 4.978 123.581 118.600 0.005 0.000 2.771 302 c HA 0.729 5.299 4.570 0.000 0.000 0.333 302 c C -1.890 172.237 174.090 0.062 0.000 1.267 302 c CA -1.334 55.011 56.329 0.028 0.000 1.721 302 c CB 1.396 43.934 42.510 0.047 0.000 2.222 302 c HN 0.715 nan 8.230 nan 0.000 0.485 303 P HA 0.455 nan 4.420 nan 0.000 0.277 303 P C -0.628 176.746 177.300 0.122 0.000 1.271 303 P CA -0.236 62.926 63.100 0.103 0.000 0.795 303 P CB 0.351 32.170 31.700 0.198 0.000 1.101 304 K N 0.458 120.794 120.400 -0.107 0.000 2.276 304 K HA 0.211 4.532 4.320 0.000 0.000 0.283 304 K C -0.743 175.808 176.600 -0.083 0.000 1.044 304 K CA -0.388 55.833 56.287 -0.110 0.000 0.944 304 K CB -0.436 31.879 32.500 -0.308 0.000 1.012 304 K HN 0.591 nan 8.250 nan 0.000 0.472 305 Y N 2.147 122.307 120.300 -0.233 0.000 2.319 305 Y HA 0.447 4.997 4.550 0.000 0.000 0.328 305 Y C 0.220 176.048 175.900 -0.120 0.000 1.133 305 Y CA -0.014 57.827 58.100 -0.431 0.000 1.265 305 Y CB 1.050 39.304 38.460 -0.344 0.000 1.218 305 Y HN 0.631 nan 8.280 nan 0.000 0.508 306 V N 2.855 122.144 119.914 -1.042 0.000 3.147 306 V HA 0.477 4.597 4.120 0.000 0.000 0.306 306 V C -0.177 175.354 176.094 -0.939 0.000 1.209 306 V CA -1.335 60.531 62.300 -0.724 0.000 1.023 306 V CB 2.280 33.911 31.823 -0.319 0.000 1.059 306 V HN 0.761 nan 8.190 nan 0.000 0.435 307 K N 0.527 120.622 120.400 -0.507 0.000 2.487 307 K HA 0.228 4.548 4.320 0.000 0.000 0.192 307 K C 0.681 177.163 176.600 -0.197 0.000 1.027 307 K CA 0.238 56.350 56.287 -0.292 0.000 1.054 307 K CB 0.175 32.605 32.500 -0.117 0.000 0.824 307 K HN 0.723 nan 8.250 nan 0.000 0.510 308 S N 0.396 115.960 115.700 -0.226 0.000 2.558 308 S HA 0.015 4.485 4.470 0.000 0.000 0.288 308 S C 1.356 175.889 174.600 -0.111 0.000 1.318 308 S CA -0.046 58.055 58.200 -0.164 0.000 1.056 308 S CB 1.230 64.306 63.200 -0.207 0.000 0.853 308 S HN 0.499 nan 8.310 nan 0.000 0.505 309 G N 1.195 109.949 108.800 -0.076 0.000 2.796 309 G HA2 0.166 4.126 3.960 0.000 0.000 0.210 309 G HA3 0.166 4.126 3.960 0.000 0.000 0.210 309 G C 0.386 175.260 174.900 -0.042 0.000 1.146 309 G CA -0.093 44.981 45.100 -0.043 0.000 0.779 309 G HN 0.584 nan 8.290 nan 0.000 0.535 310 R N -0.916 119.546 120.500 -0.064 0.000 2.566 310 R HA 0.547 4.887 4.340 0.000 0.000 0.271 310 R C -2.381 173.864 176.300 -0.092 0.000 1.071 310 R CA -0.705 55.359 56.100 -0.059 0.000 0.915 310 R CB 1.486 31.760 30.300 -0.044 0.000 1.228 310 R HN 0.030 nan 8.270 nan 0.000 0.449 311 L N 4.744 125.914 121.223 -0.089 0.000 2.573 311 L HA 0.430 4.770 4.340 0.000 0.000 0.260 311 L C -1.726 175.102 176.870 -0.070 0.000 0.997 311 L CA -0.388 54.377 54.840 -0.125 0.000 0.890 311 L CB 2.031 43.959 42.059 -0.218 0.000 1.179 311 L HN 0.379 nan 8.230 nan 0.000 0.439 312 V N 4.951 124.833 119.914 -0.054 0.000 2.531 312 V HA 0.501 4.621 4.120 0.000 0.000 0.301 312 V C -0.034 176.049 176.094 -0.019 0.000 1.034 312 V CA -0.658 61.628 62.300 -0.023 0.000 0.865 312 V CB 2.128 33.942 31.823 -0.015 0.000 0.995 312 V HN 0.439 nan 8.190 nan 0.000 0.424 313 L N 3.917 125.139 121.223 -0.002 0.000 2.312 313 L HA 0.714 5.054 4.340 0.000 0.000 0.281 313 L C 0.772 177.651 176.870 0.016 0.000 1.070 313 L CA -0.329 54.514 54.840 0.005 0.000 0.805 313 L CB 1.564 43.633 42.059 0.017 0.000 1.174 313 L HN 0.787 nan 8.230 nan 0.000 0.434 314 A N 1.649 124.477 122.820 0.013 0.000 2.401 314 A HA 0.469 4.789 4.320 0.000 0.000 0.259 314 A C 0.774 178.378 177.584 0.033 0.000 1.103 314 A CA 0.162 52.214 52.037 0.025 0.000 0.789 314 A CB 0.435 19.444 19.000 0.015 0.000 1.035 314 A HN 0.894 nan 8.150 nan 0.000 0.491 315 T N 0.259 114.847 114.554 0.057 0.000 3.075 315 T HA 0.374 4.724 4.350 0.000 0.000 0.251 315 T C 1.126 175.857 174.700 0.053 0.000 0.979 315 T CA 0.646 62.774 62.100 0.047 0.000 1.033 315 T CB -0.553 68.345 68.868 0.051 0.000 1.104 315 T HN 0.985 nan 8.240 nan 0.000 0.473 316 G N 2.134 111.012 108.800 0.129 0.000 2.510 316 G HA2 0.649 4.609 3.960 0.000 0.000 0.280 316 G HA3 0.649 4.609 3.960 0.000 0.000 0.280 316 G C -0.187 174.784 174.900 0.118 0.000 1.386 316 G CA -0.797 44.410 45.100 0.178 0.000 1.047 316 G HN 0.721 nan 8.290 nan 0.000 0.527 317 L N -2.481 118.822 121.223 0.132 0.000 2.397 317 L HA 0.718 5.058 4.340 0.000 0.000 0.266 317 L C 0.782 177.668 176.870 0.027 0.000 1.040 317 L CA -1.293 53.573 54.840 0.043 0.000 0.800 317 L CB 0.912 42.967 42.059 -0.006 0.000 1.324 317 L HN 0.454 nan 8.230 nan 0.000 0.469 318 R N 1.287 121.768 120.500 -0.031 0.000 2.522 318 R HA 0.006 4.346 4.340 0.000 0.000 0.284 318 R C -0.516 175.785 176.300 0.001 0.000 1.032 318 R CA -0.081 56.003 56.100 -0.026 0.000 1.049 318 R CB 0.170 30.437 30.300 -0.056 0.000 0.956 318 R HN 0.758 nan 8.270 nan 0.000 0.422 319 N N 3.944 122.651 118.700 0.012 0.000 2.439 319 N HA 0.114 4.854 4.740 0.000 0.000 0.243 319 N C -1.485 174.041 175.510 0.027 0.000 1.088 319 N CA -0.309 52.751 53.050 0.017 0.000 0.940 319 N CB 1.031 39.511 38.487 -0.012 0.000 1.180 319 N HN 0.286 nan 8.380 nan 0.000 0.505 320 V N 5.859 125.819 119.914 0.078 0.000 2.350 320 V HA 0.370 4.491 4.120 0.000 0.000 0.276 320 V C -1.208 174.914 176.094 0.047 0.000 1.028 320 V CA -1.318 61.034 62.300 0.086 0.000 0.860 320 V CB 0.699 32.633 31.823 0.185 0.000 0.990 320 V HN 0.653 nan 8.190 nan 0.000 0.453 321 P HA 0.000 nan 4.420 nan 0.000 0.216 321 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 321 P CB 0.000 31.695 31.700 -0.008 0.000 0.726