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 2wbe_1_A DATA FIRST_RESID 2 DATA SEQUENCE RECISIHVGQ AGVQIGNACW ELYCLEHGIQ PDGXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXH VPRAVFVDLE PTVIDEVRTG TYRQLFHPEQ LITGKEDAAN DATA SEQUENCE NYARGHYTIG KEIIDLVLDR IRKLADQCTG LQGFSVFHSF GGGTGSGFTS DATA SEQUENCE LLMERLSVDY GKKSKLEFSI YPAPQVSTAV VEPYNSILTT HTTLEHSDCA DATA SEQUENCE FMVDNEAIYD ICRRNLDIER PTYTNLNRLI GQIVSSITAS LRFDGALNVD DATA SEQUENCE LTEFQTNLVP YPRGHFPLAT YAPVISAEKA YHEQLSVAEI TNACFEPANQ DATA SEQUENCE MVKCDPRHGK YMACCLLYRG DVVPKDVNAA IATIKTKRTI QFVDWCPTGF DATA SEQUENCE KVGINYEPPT VVPGGDLAKV QRAVCMLSNT TAIAEAWARL DHKFDLMYAK DATA SEQUENCE RAFVHWYVGE GMEEGEFSEA REDMAALEKD YEEVGVDS 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.007 0.000 0.893 2 R CA 0.000 56.106 56.100 0.009 0.000 0.921 2 R CB 0.000 30.308 30.300 0.013 0.000 0.687 3 E N 0.218 120.414 120.200 -0.007 0.000 2.602 3 E HA 0.313 4.658 4.350 -0.009 0.000 0.255 3 E C -1.021 175.558 176.600 -0.035 0.000 1.268 3 E CA -0.141 56.257 56.400 -0.004 0.000 1.007 3 E CB 1.759 31.462 29.700 0.004 0.000 1.208 3 E HN 0.210 nan 8.360 nan 0.000 0.584 4 C N 1.851 121.143 119.300 -0.013 0.000 2.982 4 C HA 0.380 4.835 4.460 -0.009 0.000 0.372 4 C C -0.287 174.722 174.990 0.032 0.000 1.061 4 C CA -0.602 58.390 59.018 -0.044 0.000 1.309 4 C CB -1.237 26.502 27.740 -0.002 0.000 1.766 4 C HN 0.585 nan 8.230 nan 0.000 0.504 5 I N 4.119 124.680 120.570 -0.015 0.000 3.246 5 I HA 0.320 4.485 4.170 -0.009 0.000 0.280 5 I C 0.688 176.890 176.117 0.141 0.000 1.239 5 I CA 0.855 62.216 61.300 0.100 0.000 1.336 5 I CB 0.954 39.046 38.000 0.154 0.000 1.383 5 I HN 0.821 nan 8.210 nan 0.000 0.617 6 S N 3.816 119.580 115.700 0.107 0.000 2.572 6 S HA 0.630 5.095 4.470 -0.009 0.000 0.274 6 S C -0.647 173.840 174.600 -0.189 0.000 1.150 6 S CA -0.858 57.340 58.200 -0.002 0.000 0.944 6 S CB 1.545 64.822 63.200 0.129 0.000 1.071 6 S HN 0.519 nan 8.310 nan 0.000 0.479 7 I N -0.239 120.202 120.570 -0.216 0.000 2.437 7 I HA 0.510 4.674 4.170 -0.009 0.000 0.279 7 I C -1.305 174.705 176.117 -0.178 0.000 1.028 7 I CA -0.767 60.418 61.300 -0.192 0.000 1.142 7 I CB 0.337 38.285 38.000 -0.087 0.000 1.266 7 I HN 0.612 nan 8.210 nan 0.000 0.461 8 H N 4.753 123.752 119.070 -0.118 0.000 2.846 8 H HA 0.419 4.969 4.556 -0.011 0.000 0.278 8 H C -0.199 175.158 175.328 0.047 0.000 1.117 8 H CA -0.298 55.768 56.048 0.030 0.000 1.406 8 H CB 1.228 30.916 29.762 -0.125 0.000 1.445 8 H HN 0.508 nan 8.280 nan 0.000 0.469 9 V N 3.735 123.769 119.914 0.199 0.000 2.483 9 V HA 0.745 4.859 4.120 -0.009 0.000 0.295 9 V C 0.324 176.500 176.094 0.137 0.000 1.035 9 V CA 0.448 62.817 62.300 0.115 0.000 0.896 9 V CB 0.933 32.857 31.823 0.167 0.000 0.986 9 V HN 1.108 nan 8.190 nan 0.000 0.447 10 G N 4.454 113.274 108.800 0.033 0.000 2.785 10 G HA2 -0.178 3.777 3.960 -0.009 0.000 0.686 10 G HA3 -0.178 3.777 3.960 -0.009 0.000 0.686 10 G C 0.150 175.065 174.900 0.026 0.000 1.155 10 G CA 0.446 45.571 45.100 0.042 0.000 0.760 10 G HN 1.240 nan 8.290 nan 0.000 0.624 11 Q N 1.089 120.886 119.800 -0.005 0.000 2.047 11 Q HA -0.229 4.106 4.340 -0.009 0.000 0.211 11 Q C 2.928 178.905 176.000 -0.038 0.000 1.005 11 Q CA 3.601 59.386 55.803 -0.030 0.000 0.866 11 Q CB -0.345 28.375 28.738 -0.030 0.000 0.938 11 Q HN 1.763 nan 8.270 nan 0.000 0.414 12 A N 0.551 123.349 122.820 -0.037 0.000 1.849 12 A HA -0.192 4.122 4.320 -0.009 0.000 0.217 12 A C 2.388 179.954 177.584 -0.030 0.000 1.202 12 A CA 2.062 54.047 52.037 -0.086 0.000 0.629 12 A CB -1.807 17.144 19.000 -0.082 0.000 0.834 12 A HN 0.684 nan 8.150 nan 0.000 0.447 13 G N -1.315 107.528 108.800 0.072 0.000 2.516 13 G HA2 -0.070 3.884 3.960 -0.009 0.000 0.221 13 G HA3 -0.070 3.884 3.960 -0.009 0.000 0.221 13 G C 1.306 176.300 174.900 0.156 0.000 1.107 13 G CA 1.330 46.533 45.100 0.172 0.000 0.747 13 G HN 0.390 nan 8.290 nan 0.000 0.567 14 V N -0.316 119.645 119.914 0.079 0.000 2.685 14 V HA -0.084 4.030 4.120 -0.009 0.000 0.244 14 V C 2.743 178.768 176.094 -0.114 0.000 1.054 14 V CA 1.526 63.855 62.300 0.048 0.000 1.076 14 V CB -0.076 31.745 31.823 -0.003 0.000 0.725 14 V HN 0.410 nan 8.190 nan 0.000 0.467 15 Q N -0.120 119.606 119.800 -0.124 0.000 2.046 15 Q HA -0.129 4.205 4.340 -0.009 0.000 0.200 15 Q C 2.350 178.245 176.000 -0.174 0.000 0.975 15 Q CA 1.922 57.632 55.803 -0.156 0.000 0.836 15 Q CB -0.191 28.452 28.738 -0.158 0.000 0.896 15 Q HN 0.598 nan 8.270 nan 0.000 0.428 16 I N 0.924 121.388 120.570 -0.176 0.000 2.286 16 I HA -0.187 3.977 4.170 -0.009 0.000 0.248 16 I C 1.991 177.928 176.117 -0.301 0.000 1.115 16 I CA 1.412 62.577 61.300 -0.225 0.000 1.392 16 I CB -0.365 37.516 38.000 -0.199 0.000 1.065 16 I HN 0.218 nan 8.210 nan 0.000 0.418 17 G N 0.619 109.267 108.800 -0.253 0.000 2.433 17 G HA2 -0.381 3.573 3.960 -0.009 0.000 0.216 17 G HA3 -0.381 3.573 3.960 -0.009 0.000 0.216 17 G C 1.368 176.125 174.900 -0.239 0.000 1.186 17 G CA 1.152 46.037 45.100 -0.359 0.000 0.779 17 G HN 0.461 nan 8.290 nan 0.000 0.543 18 N N 0.764 119.329 118.700 -0.224 0.000 2.137 18 N HA -0.049 4.685 4.740 -0.009 0.000 0.190 18 N C 2.311 177.699 175.510 -0.203 0.000 1.017 18 N CA 1.673 54.602 53.050 -0.203 0.000 0.859 18 N CB -0.235 38.105 38.487 -0.246 0.000 1.002 18 N HN 0.309 nan 8.380 nan 0.000 0.428 19 A N -0.090 122.601 122.820 -0.216 0.000 1.840 19 A HA -0.145 4.169 4.320 -0.009 0.000 0.214 19 A C 2.735 180.152 177.584 -0.279 0.000 1.198 19 A CA 1.478 53.378 52.037 -0.228 0.000 0.608 19 A CB -1.496 17.384 19.000 -0.200 0.000 0.839 19 A HN 0.639 nan 8.150 nan 0.000 0.443 20 C N -1.542 117.562 119.300 -0.326 0.000 2.413 20 C HA -0.132 4.322 4.460 -0.009 0.000 0.277 20 C C 2.453 177.061 174.990 -0.636 0.000 1.265 20 C CA 1.151 59.890 59.018 -0.465 0.000 1.752 20 C CB -1.582 25.852 27.740 -0.510 0.000 1.998 20 C HN 0.687 nan 8.230 nan 0.000 0.489 21 W N 1.014 121.983 121.300 -0.551 0.000 2.467 21 W HA -0.023 4.633 4.660 -0.007 0.000 0.275 21 W C 2.491 178.795 176.519 -0.359 0.000 1.239 21 W CA 1.608 58.719 57.345 -0.390 0.000 1.266 21 W CB -0.287 29.115 29.460 -0.096 0.000 1.112 21 W HN 0.630 nan 8.180 nan 0.000 0.576 22 E N 0.599 120.548 120.200 -0.417 0.000 2.008 22 E HA -0.247 4.097 4.350 -0.009 0.000 0.191 22 E C 2.274 178.741 176.600 -0.222 0.000 0.986 22 E CA 1.174 57.249 56.400 -0.541 0.000 0.807 22 E CB -0.708 28.700 29.700 -0.487 0.000 0.766 22 E HN 0.002 nan 8.360 nan 0.000 0.450 23 L N 0.837 121.935 121.223 -0.208 0.000 2.123 23 L HA -0.285 4.050 4.340 -0.009 0.000 0.217 23 L C 1.988 178.844 176.870 -0.024 0.000 1.081 23 L CA 1.852 56.628 54.840 -0.106 0.000 0.772 23 L CB -0.698 41.284 42.059 -0.129 0.000 0.890 23 L HN 0.388 nan 8.230 nan 0.000 0.437 24 Y N -0.793 119.335 120.300 -0.287 0.000 2.009 24 Y HA -0.461 4.084 4.550 -0.008 0.000 0.260 24 Y C 2.966 178.713 175.900 -0.255 0.000 1.118 24 Y CA 1.447 59.322 58.100 -0.375 0.000 1.087 24 Y CB -0.992 37.110 38.460 -0.597 0.000 0.970 24 Y HN 0.545 nan 8.280 nan 0.000 0.481 25 C N 0.407 119.744 119.300 0.062 0.000 2.392 25 C HA -0.236 4.218 4.460 -0.009 0.000 0.276 25 C C 2.479 177.529 174.990 0.100 0.000 1.212 25 C CA 0.673 59.760 59.018 0.115 0.000 1.791 25 C CB -1.792 26.069 27.740 0.203 0.000 2.063 25 C HN 0.668 nan 8.230 nan 0.000 0.481 26 L N 2.736 124.013 121.223 0.090 0.000 2.129 26 L HA -0.140 4.195 4.340 -0.009 0.000 0.212 26 L C 2.487 179.384 176.870 0.046 0.000 1.087 26 L CA 2.624 57.509 54.840 0.074 0.000 0.757 26 L CB -0.915 41.181 42.059 0.061 0.000 0.896 26 L HN 0.765 nan 8.230 nan 0.000 0.434 27 E N -3.309 116.889 120.200 -0.004 0.000 2.569 27 E HA 0.030 4.374 4.350 -0.009 0.000 0.205 27 E C 0.480 177.101 176.600 0.035 0.000 1.006 27 E CA 0.016 56.411 56.400 -0.008 0.000 0.985 27 E CB -0.305 29.363 29.700 -0.053 0.000 1.060 27 E HN 0.676 nan 8.360 nan 0.000 0.460 28 H N -0.460 118.611 119.070 0.001 0.000 3.230 28 H HA 0.228 4.779 4.556 -0.010 0.000 0.259 28 H C 0.661 175.974 175.328 -0.024 0.000 1.195 28 H CA -0.205 55.819 56.048 -0.040 0.000 1.112 28 H CB 1.476 31.189 29.762 -0.082 0.000 1.638 28 H HN 0.359 nan 8.280 nan 0.000 0.624 29 G N 2.035 110.903 108.800 0.113 0.000 2.283 29 G HA2 -0.293 3.661 3.960 -0.009 0.000 0.280 29 G HA3 -0.293 3.661 3.960 -0.009 0.000 0.280 29 G C 0.054 174.985 174.900 0.051 0.000 1.029 29 G CA 0.458 45.596 45.100 0.063 0.000 0.840 29 G HN 0.419 nan 8.290 nan 0.000 0.505 30 I N 0.869 121.483 120.570 0.073 0.000 2.503 30 I HA 0.179 4.343 4.170 -0.009 0.000 0.277 30 I C 0.992 177.143 176.117 0.056 0.000 1.078 30 I CA -0.702 60.635 61.300 0.061 0.000 1.184 30 I CB 0.631 38.680 38.000 0.081 0.000 1.353 30 I HN 0.242 nan 8.210 nan 0.000 0.490 31 Q N 5.258 125.072 119.800 0.023 0.000 2.839 31 Q HA -0.030 4.304 4.340 -0.009 0.000 0.229 31 Q C -1.241 174.720 176.000 -0.064 0.000 1.140 31 Q CA -0.758 55.035 55.803 -0.017 0.000 1.077 31 Q CB -0.114 28.611 28.738 -0.022 0.000 1.335 31 Q HN 0.307 nan 8.270 nan 0.000 0.610 32 P HA -0.242 nan 4.420 nan 0.000 0.224 32 P C -0.621 176.612 177.300 -0.110 0.000 1.153 32 P CA 1.682 64.644 63.100 -0.230 0.000 0.947 32 P CB 0.157 31.743 31.700 -0.190 0.000 0.790 33 D N -0.692 119.674 120.400 -0.056 0.000 2.464 33 D HA 0.384 5.018 4.640 -0.009 0.000 0.243 33 D C 0.458 176.763 176.300 0.008 0.000 1.104 33 D CA -0.046 53.946 54.000 -0.014 0.000 0.883 33 D CB 1.180 41.973 40.800 -0.012 0.000 1.050 33 D HN 0.048 nan 8.370 nan 0.000 0.524 62 V N 3.030 122.854 119.914 -0.150 0.000 2.882 62 V HA 0.274 4.388 4.120 -0.009 0.000 0.295 62 V C -2.074 173.917 176.094 -0.173 0.000 1.273 62 V CA -0.970 61.206 62.300 -0.208 0.000 0.949 62 V CB 1.785 33.400 31.823 -0.347 0.000 1.071 62 V HN 0.485 nan 8.190 nan 0.000 0.432 63 P HA 0.303 nan 4.420 nan 0.000 0.313 63 P C -0.403 177.006 177.300 0.183 0.000 1.332 63 P CA -0.039 63.217 63.100 0.259 0.000 0.777 63 P CB 0.345 32.226 31.700 0.301 0.000 1.599 64 R N -2.122 118.567 120.500 0.314 0.000 2.410 64 R HA 0.674 5.009 4.340 -0.009 0.000 0.288 64 R C -0.595 175.802 176.300 0.162 0.000 1.023 64 R CA -0.204 56.012 56.100 0.193 0.000 1.161 64 R CB -0.007 30.423 30.300 0.217 0.000 1.390 64 R HN 0.496 nan 8.270 nan 0.000 0.703 65 A N 0.435 123.268 122.820 0.022 0.000 2.534 65 A HA 0.860 5.174 4.320 -0.009 0.000 0.300 65 A C -1.058 176.404 177.584 -0.204 0.000 1.223 65 A CA -0.409 51.546 52.037 -0.137 0.000 0.666 65 A CB 1.481 20.259 19.000 -0.369 0.000 1.316 65 A HN 0.242 nan 8.150 nan 0.000 0.468 66 V N -3.337 116.374 119.914 -0.338 0.000 3.181 66 V HA 0.935 5.049 4.120 -0.009 0.000 0.308 66 V C -1.505 174.240 176.094 -0.582 0.000 1.214 66 V CA -1.008 61.114 62.300 -0.296 0.000 1.053 66 V CB 1.789 33.555 31.823 -0.095 0.000 1.069 66 V HN 0.905 nan 8.190 nan 0.000 0.441 67 F N 0.900 120.813 119.950 -0.062 0.000 2.539 67 F HA 0.789 5.309 4.527 -0.011 0.000 0.328 67 F C -0.258 175.464 175.800 -0.130 0.000 1.148 67 F CA -0.751 57.182 58.000 -0.111 0.000 0.940 67 F CB 2.300 41.154 39.000 -0.242 0.000 1.194 67 F HN 0.454 nan 8.300 nan 0.000 0.438 68 V N 2.103 122.009 119.914 -0.013 0.000 2.555 68 V HA 0.724 4.838 4.120 -0.009 0.000 0.302 68 V C -1.040 174.904 176.094 -0.251 0.000 1.038 68 V CA -0.541 61.630 62.300 -0.215 0.000 0.887 68 V CB 1.947 33.472 31.823 -0.497 0.000 0.991 68 V HN 0.694 nan 8.190 nan 0.000 0.434 69 D N 2.275 122.520 120.400 -0.260 0.000 2.706 69 D HA 0.328 4.963 4.640 -0.009 0.000 0.227 69 D C -0.352 175.849 176.300 -0.165 0.000 1.233 69 D CA -0.544 53.338 54.000 -0.198 0.000 0.768 69 D CB 1.886 42.618 40.800 -0.114 0.000 1.490 69 D HN 0.357 nan 8.370 nan 0.000 0.458 70 L N 1.391 122.537 121.223 -0.128 0.000 2.700 70 L HA 0.368 4.702 4.340 -0.009 0.000 0.234 70 L C 0.532 177.368 176.870 -0.056 0.000 1.156 70 L CA 0.094 54.886 54.840 -0.081 0.000 0.946 70 L CB 0.182 42.209 42.059 -0.054 0.000 1.216 70 L HN 0.287 nan 8.230 nan 0.000 0.493 71 E N 1.600 121.763 120.200 -0.061 0.000 2.279 71 E HA 0.203 4.547 4.350 -0.009 0.000 0.252 71 E C -1.788 174.779 176.600 -0.056 0.000 0.894 71 E CA -1.795 54.575 56.400 -0.049 0.000 0.785 71 E CB 2.115 31.789 29.700 -0.043 0.000 1.237 71 E HN -0.132 nan 8.360 nan 0.000 0.418 72 P HA -0.208 nan 4.420 nan 0.000 0.214 72 P C 1.199 178.463 177.300 -0.061 0.000 1.163 72 P CA 1.420 64.487 63.100 -0.055 0.000 0.889 72 P CB 0.130 31.805 31.700 -0.042 0.000 0.790 73 T N 0.181 114.705 114.554 -0.050 0.000 2.792 73 T HA -0.120 4.224 4.350 -0.009 0.000 0.268 73 T C 1.889 176.550 174.700 -0.065 0.000 1.059 73 T CA 1.642 63.712 62.100 -0.050 0.000 1.136 73 T CB -0.838 68.007 68.868 -0.037 0.000 0.846 73 T HN -0.030 nan 8.240 nan 0.000 0.489 74 V N 0.844 120.714 119.914 -0.074 0.000 2.446 74 V HA -0.014 4.101 4.120 -0.009 0.000 0.244 74 V C 2.353 178.361 176.094 -0.144 0.000 1.039 74 V CA 0.826 63.070 62.300 -0.093 0.000 1.045 74 V CB -0.367 31.407 31.823 -0.080 0.000 0.681 74 V HN 0.407 nan 8.190 nan 0.000 0.459 75 I N 0.587 121.067 120.570 -0.151 0.000 2.546 75 I HA -0.144 4.020 4.170 -0.009 0.000 0.255 75 I C 2.078 178.066 176.117 -0.217 0.000 1.163 75 I CA 1.364 62.532 61.300 -0.219 0.000 1.457 75 I CB -1.250 36.651 38.000 -0.164 0.000 1.092 75 I HN 0.329 nan 8.210 nan 0.000 0.434 76 D N 1.033 121.346 120.400 -0.144 0.000 2.144 76 D HA -0.172 4.462 4.640 -0.009 0.000 0.199 76 D C 2.015 178.240 176.300 -0.126 0.000 0.984 76 D CA 0.862 54.793 54.000 -0.115 0.000 0.834 76 D CB 0.083 40.837 40.800 -0.077 0.000 0.955 76 D HN 0.180 nan 8.370 nan 0.000 0.465 77 E N -0.141 119.977 120.200 -0.136 0.000 2.267 77 E HA -0.091 4.253 4.350 -0.009 0.000 0.197 77 E C 1.945 178.446 176.600 -0.164 0.000 0.998 77 E CA 0.347 56.672 56.400 -0.125 0.000 0.830 77 E CB -0.016 29.614 29.700 -0.117 0.000 0.751 77 E HN 0.249 nan 8.360 nan 0.000 0.491 78 V N 0.261 120.013 119.914 -0.270 0.000 3.354 78 V HA 0.007 4.122 4.120 -0.009 0.000 0.258 78 V C 1.958 177.905 176.094 -0.246 0.000 1.159 78 V CA 0.671 62.745 62.300 -0.377 0.000 1.125 78 V CB -0.196 31.145 31.823 -0.803 0.000 0.774 78 V HN 0.106 nan 8.190 nan 0.000 0.464 79 R N -0.766 119.627 120.500 -0.178 0.000 2.265 79 R HA 0.095 4.429 4.340 -0.009 0.000 0.194 79 R C 1.919 178.190 176.300 -0.048 0.000 0.931 79 R CA 0.970 57.014 56.100 -0.095 0.000 1.032 79 R CB 0.193 30.439 30.300 -0.090 0.000 0.980 79 R HN 0.407 nan 8.270 nan 0.000 0.497 80 T N -0.694 113.828 114.554 -0.053 0.000 3.114 80 T HA 0.158 4.503 4.350 -0.009 0.000 0.240 80 T C 1.042 175.734 174.700 -0.014 0.000 0.983 80 T CA 0.536 62.619 62.100 -0.029 0.000 1.151 80 T CB 0.233 69.081 68.868 -0.034 0.000 0.974 80 T HN 0.325 nan 8.240 nan 0.000 0.442 81 G N 1.733 110.523 108.800 -0.017 0.000 2.468 81 G HA2 0.345 4.299 3.960 -0.009 0.000 0.264 81 G HA3 0.345 4.299 3.960 -0.009 0.000 0.264 81 G C 0.056 174.987 174.900 0.051 0.000 1.460 81 G CA -0.359 44.747 45.100 0.010 0.000 1.060 81 G HN 0.341 nan 8.290 nan 0.000 0.543 82 T N -0.866 113.746 114.554 0.098 0.000 2.716 82 T HA 0.059 4.404 4.350 -0.009 0.000 0.335 82 T C -0.075 174.806 174.700 0.301 0.000 1.081 82 T CA 0.819 63.017 62.100 0.163 0.000 1.073 82 T CB -0.086 68.956 68.868 0.290 0.000 0.993 82 T HN 0.481 nan 8.240 nan 0.000 0.547 83 Y N -1.086 119.286 120.300 0.119 0.000 3.225 83 Y HA -0.248 4.296 4.550 -0.010 0.000 0.211 83 Y C 1.746 177.835 175.900 0.316 0.000 1.223 83 Y CA 0.494 58.731 58.100 0.227 0.000 1.284 83 Y CB -1.758 36.914 38.460 0.353 0.000 1.367 83 Y HN 0.575 nan 8.280 nan 0.000 0.566 84 R N 0.105 120.734 120.500 0.216 0.000 2.057 84 R HA -0.108 4.226 4.340 -0.009 0.000 0.229 84 R C 1.700 178.128 176.300 0.212 0.000 1.136 84 R CA 1.414 57.618 56.100 0.174 0.000 0.952 84 R CB 0.025 30.366 30.300 0.069 0.000 0.848 84 R HN 0.329 nan 8.270 nan 0.000 0.430 85 Q N 0.508 120.386 119.800 0.130 0.000 2.320 85 Q HA 0.010 4.344 4.340 -0.009 0.000 0.201 85 Q C 0.951 177.008 176.000 0.096 0.000 0.910 85 Q CA 0.117 55.980 55.803 0.101 0.000 0.946 85 Q CB 0.712 29.472 28.738 0.038 0.000 1.062 85 Q HN 0.190 nan 8.270 nan 0.000 0.503 86 L N -0.153 121.120 121.223 0.083 0.000 2.591 86 L HA 0.230 4.564 4.340 -0.009 0.000 0.228 86 L C -0.590 176.105 176.870 -0.292 0.000 1.133 86 L CA 0.565 55.340 54.840 -0.108 0.000 0.880 86 L CB 0.030 41.980 42.059 -0.181 0.000 1.033 86 L HN -0.137 nan 8.230 nan 0.000 0.450 87 F N -2.107 117.975 119.950 0.220 0.000 2.611 87 F HA 0.465 4.988 4.527 -0.006 0.000 0.324 87 F C -0.050 175.929 175.800 0.298 0.000 1.061 87 F CA -0.943 57.214 58.000 0.260 0.000 0.954 87 F CB 0.845 39.946 39.000 0.170 0.000 1.301 87 F HN -0.246 nan 8.300 nan 0.000 0.482 88 H N 2.267 121.502 119.070 0.276 0.000 2.488 88 H HA 0.269 4.819 4.556 -0.010 0.000 0.322 88 H C -1.832 173.585 175.328 0.149 0.000 1.078 88 H CA -2.498 53.649 56.048 0.165 0.000 1.260 88 H CB 1.108 30.944 29.762 0.124 0.000 1.425 88 H HN 0.186 nan 8.280 nan 0.000 0.471 89 P HA -0.146 nan 4.420 nan 0.000 0.231 89 P C 0.111 177.478 177.300 0.112 0.000 1.154 89 P CA 1.034 64.196 63.100 0.104 0.000 0.762 89 P CB 0.385 32.115 31.700 0.051 0.000 0.790 90 E N 0.041 120.341 120.200 0.167 0.000 2.307 90 E HA -0.059 4.285 4.350 -0.009 0.000 0.195 90 E C 1.598 178.274 176.600 0.127 0.000 0.975 90 E CA 0.298 56.781 56.400 0.137 0.000 0.878 90 E CB -0.083 29.712 29.700 0.158 0.000 0.845 90 E HN 0.511 nan 8.360 nan 0.000 0.488 91 Q N 0.688 120.590 119.800 0.170 0.000 2.212 91 Q HA 0.207 4.542 4.340 -0.009 0.000 0.213 91 Q C -0.054 176.051 176.000 0.174 0.000 0.874 91 Q CA 0.060 55.950 55.803 0.145 0.000 0.965 91 Q CB 0.160 28.993 28.738 0.158 0.000 1.074 91 Q HN 0.143 nan 8.270 nan 0.000 0.473 92 L N 1.797 123.101 121.223 0.135 0.000 2.417 92 L HA 0.443 4.778 4.340 -0.009 0.000 0.259 92 L C -1.087 175.807 176.870 0.039 0.000 1.023 92 L CA -0.829 54.066 54.840 0.092 0.000 0.901 92 L CB 1.109 43.175 42.059 0.012 0.000 1.227 92 L HN 0.165 nan 8.230 nan 0.000 0.454 93 I N 2.316 122.904 120.570 0.030 0.000 2.396 93 I HA 0.465 4.629 4.170 -0.009 0.000 0.292 93 I C 0.638 176.728 176.117 -0.045 0.000 0.999 93 I CA 0.223 61.519 61.300 -0.006 0.000 1.310 93 I CB 1.873 39.868 38.000 -0.009 0.000 1.404 93 I HN 0.498 nan 8.210 nan 0.000 0.496 94 T N 1.588 116.116 114.554 -0.044 0.000 2.900 94 T HA 0.777 5.121 4.350 -0.009 0.000 0.303 94 T C -0.333 174.340 174.700 -0.045 0.000 1.142 94 T CA -0.870 61.194 62.100 -0.059 0.000 1.007 94 T CB 1.705 70.542 68.868 -0.052 0.000 1.156 94 T HN 0.738 nan 8.240 nan 0.000 0.490 95 G N 2.052 110.821 108.800 -0.051 0.000 3.749 95 G HA2 0.384 4.338 3.960 -0.009 0.000 0.339 95 G HA3 0.384 4.338 3.960 -0.009 0.000 0.339 95 G C 0.788 175.672 174.900 -0.027 0.000 1.513 95 G CA -0.645 44.436 45.100 -0.031 0.000 1.035 95 G HN 1.067 nan 8.290 nan 0.000 0.480 96 K N 0.959 121.345 120.400 -0.023 0.000 2.296 96 K HA -0.301 4.013 4.320 -0.009 0.000 0.206 96 K C 0.999 177.589 176.600 -0.017 0.000 1.042 96 K CA 1.711 57.986 56.287 -0.020 0.000 0.934 96 K CB -0.086 32.406 32.500 -0.014 0.000 0.727 96 K HN 0.550 nan 8.250 nan 0.000 0.480 97 E N 1.282 121.474 120.200 -0.012 0.000 4.479 97 E HA -0.098 4.246 4.350 -0.009 0.000 0.582 97 E C -0.428 176.164 176.600 -0.013 0.000 0.647 97 E CA 1.240 57.636 56.400 -0.007 0.000 3.960 97 E CB 0.024 29.724 29.700 0.001 0.000 2.109 97 E HN 0.386 nan 8.360 nan 0.000 0.296 98 D N -1.415 118.978 120.400 -0.011 0.000 2.498 98 D HA 0.383 5.017 4.640 -0.009 0.000 0.247 98 D C -0.237 176.050 176.300 -0.023 0.000 1.070 98 D CA -0.244 53.743 54.000 -0.020 0.000 0.842 98 D CB 1.835 42.622 40.800 -0.021 0.000 1.361 98 D HN 0.374 nan 8.370 nan 0.000 0.484 99 A N 2.278 125.079 122.820 -0.032 0.000 1.826 99 A HA 0.448 4.762 4.320 -0.009 0.000 0.214 99 A C 0.801 178.369 177.584 -0.026 0.000 1.212 99 A CA 1.156 53.177 52.037 -0.027 0.000 0.605 99 A CB -0.873 18.109 19.000 -0.030 0.000 0.861 99 A HN 1.523 nan 8.150 nan 0.000 0.447 100 A N -1.019 121.767 122.820 -0.058 0.000 2.302 100 A HA -0.118 4.197 4.320 -0.009 0.000 0.634 100 A C -0.037 177.507 177.584 -0.066 0.000 0.278 100 A CA 0.453 52.430 52.037 -0.099 0.000 0.218 100 A CB -2.127 16.820 19.000 -0.089 0.000 3.675 100 A HN 0.625 nan 8.150 nan 0.000 0.507 101 N N 1.817 120.455 118.700 -0.103 0.000 2.715 101 N HA 0.034 4.769 4.740 -0.009 0.000 0.254 101 N C 0.132 175.650 175.510 0.014 0.000 1.306 101 N CA 0.491 53.520 53.050 -0.035 0.000 0.956 101 N CB -0.112 38.337 38.487 -0.064 0.000 1.296 101 N HN 0.784 nan 8.380 nan 0.000 0.512 102 N N -0.126 118.603 118.700 0.048 0.000 2.371 102 N HA -0.047 4.687 4.740 -0.009 0.000 0.291 102 N C 0.268 176.030 175.510 0.420 0.000 1.053 102 N CA -0.661 52.513 53.050 0.206 0.000 0.870 102 N CB 0.708 39.032 38.487 -0.271 0.000 1.503 102 N HN -0.031 nan 8.380 nan 0.000 0.485 103 Y N 4.139 124.755 120.300 0.526 0.000 1.911 103 Y HA -0.353 4.192 4.550 -0.008 0.000 0.244 103 Y C 2.280 178.403 175.900 0.372 0.000 1.139 103 Y CA 3.615 61.911 58.100 0.327 0.000 1.070 103 Y CB -0.954 37.569 38.460 0.104 0.000 0.919 103 Y HN 0.741 nan 8.280 nan 0.000 0.497 104 A N 0.580 123.621 122.820 0.370 0.000 1.879 104 A HA -0.482 3.833 4.320 -0.009 0.000 0.234 104 A C 2.369 180.081 177.584 0.213 0.000 1.742 104 A CA 3.514 55.711 52.037 0.267 0.000 0.775 104 A CB -1.650 17.669 19.000 0.532 0.000 0.849 104 A HN 0.712 nan 8.150 nan 0.000 0.487 105 R N -0.958 119.667 120.500 0.209 0.000 2.096 105 R HA -0.145 4.189 4.340 -0.009 0.000 0.240 105 R C 2.309 178.675 176.300 0.110 0.000 1.139 105 R CA 2.179 58.361 56.100 0.138 0.000 0.952 105 R CB -0.878 29.471 30.300 0.082 0.000 0.854 105 R HN 0.547 nan 8.270 nan 0.000 0.436 106 G N -1.161 107.696 108.800 0.094 0.000 2.408 106 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.217 106 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.217 106 G C 1.195 176.123 174.900 0.048 0.000 1.150 106 G CA 1.167 46.319 45.100 0.085 0.000 0.776 106 G HN 0.536 nan 8.290 nan 0.000 0.542 107 H N -1.153 117.817 119.070 -0.166 0.000 2.266 107 H HA 0.143 4.692 4.556 -0.012 0.000 0.308 107 H C 1.878 177.077 175.328 -0.215 0.000 1.057 107 H CA 1.063 56.931 56.048 -0.299 0.000 1.330 107 H CB -0.020 29.343 29.762 -0.666 0.000 1.400 107 H HN 0.281 nan 8.280 nan 0.000 0.503 108 Y N 0.653 120.998 120.300 0.075 0.000 3.287 108 Y HA -0.095 4.447 4.550 -0.013 0.000 0.222 108 Y C 2.608 178.522 175.900 0.023 0.000 0.849 108 Y CA 1.013 59.159 58.100 0.077 0.000 0.934 108 Y CB -1.087 37.427 38.460 0.091 0.000 1.133 108 Y HN 0.210 nan 8.280 nan 0.000 0.522 109 T N 1.197 115.905 114.554 0.257 0.000 1.944 109 T HA -0.384 3.961 4.350 -0.009 0.000 0.155 109 T C 1.728 176.482 174.700 0.089 0.000 1.860 109 T CA 2.657 64.843 62.100 0.144 0.000 0.978 109 T CB -1.003 67.944 68.868 0.132 0.000 0.826 109 T HN 0.504 nan 8.240 nan 0.000 0.400 110 I N 0.258 120.876 120.570 0.080 0.000 2.086 110 I HA -0.026 4.138 4.170 -0.009 0.000 0.233 110 I C 2.721 178.872 176.117 0.056 0.000 1.060 110 I CA 1.920 63.255 61.300 0.058 0.000 1.326 110 I CB -1.063 36.966 38.000 0.049 0.000 1.067 110 I HN 0.539 nan 8.210 nan 0.000 0.398 111 G N 1.260 110.104 108.800 0.074 0.000 2.681 111 G HA2 -0.388 3.567 3.960 -0.009 0.000 0.224 111 G HA3 -0.388 3.567 3.960 -0.009 0.000 0.224 111 G C 1.724 176.663 174.900 0.064 0.000 1.100 111 G CA 1.146 46.323 45.100 0.129 0.000 0.743 111 G HN 0.300 nan 8.290 nan 0.000 0.612 112 K N 0.560 120.944 120.400 -0.026 0.000 1.991 112 K HA -0.099 4.215 4.320 -0.009 0.000 0.212 112 K C 2.421 179.006 176.600 -0.025 0.000 1.049 112 K CA 1.626 57.866 56.287 -0.078 0.000 0.932 112 K CB -0.692 31.771 32.500 -0.063 0.000 0.717 112 K HN 0.527 nan 8.250 nan 0.000 0.441 113 E N 0.031 120.236 120.200 0.008 0.000 2.197 113 E HA -0.227 4.118 4.350 -0.009 0.000 0.205 113 E C 1.847 178.465 176.600 0.030 0.000 1.029 113 E CA 1.469 57.880 56.400 0.017 0.000 0.828 113 E CB -0.089 29.625 29.700 0.024 0.000 0.737 113 E HN 0.245 nan 8.360 nan 0.000 0.464 114 I N 0.507 121.116 120.570 0.064 0.000 2.400 114 I HA -0.178 3.987 4.170 -0.009 0.000 0.248 114 I C 2.426 178.616 176.117 0.123 0.000 1.109 114 I CA 0.408 61.765 61.300 0.096 0.000 1.425 114 I CB -1.160 36.913 38.000 0.122 0.000 1.094 114 I HN 0.180 nan 8.210 nan 0.000 0.425 115 I N 2.065 122.708 120.570 0.123 0.000 2.130 115 I HA -0.416 3.749 4.170 -0.009 0.000 0.241 115 I C 2.210 178.320 176.117 -0.012 0.000 1.023 115 I CA 2.015 63.315 61.300 -0.001 0.000 1.293 115 I CB -0.691 37.179 38.000 -0.217 0.000 1.001 115 I HN 0.323 nan 8.210 nan 0.000 0.407 116 D N 0.240 120.626 120.400 -0.024 0.000 2.321 116 D HA -0.276 4.358 4.640 -0.009 0.000 0.194 116 D C 2.067 178.372 176.300 0.010 0.000 1.013 116 D CA 2.204 56.194 54.000 -0.016 0.000 0.863 116 D CB -0.581 40.213 40.800 -0.010 0.000 1.011 116 D HN 0.348 nan 8.370 nan 0.000 0.457 117 L N 1.275 122.513 121.223 0.025 0.000 2.034 117 L HA -0.243 4.092 4.340 -0.009 0.000 0.217 117 L C 2.479 179.377 176.870 0.047 0.000 1.077 117 L CA 1.595 56.456 54.840 0.035 0.000 0.769 117 L CB -0.827 41.255 42.059 0.037 0.000 0.890 117 L HN -0.040 nan 8.230 nan 0.000 0.435 118 V N -0.508 119.452 119.914 0.077 0.000 2.219 118 V HA -0.377 3.737 4.120 -0.009 0.000 0.248 118 V C 2.602 178.725 176.094 0.049 0.000 1.053 118 V CA 2.226 64.589 62.300 0.104 0.000 1.009 118 V CB -0.812 31.170 31.823 0.265 0.000 0.636 118 V HN 0.497 nan 8.190 nan 0.000 0.445 119 L N -0.187 121.045 121.223 0.015 0.000 1.991 119 L HA -0.324 4.011 4.340 -0.009 0.000 0.221 119 L C 2.583 179.468 176.870 0.024 0.000 1.079 119 L CA 2.270 57.104 54.840 -0.010 0.000 0.778 119 L CB -0.964 41.081 42.059 -0.023 0.000 0.893 119 L HN 0.452 nan 8.230 nan 0.000 0.437 120 D N -0.534 119.883 120.400 0.029 0.000 2.200 120 D HA -0.237 4.397 4.640 -0.009 0.000 0.192 120 D C 2.254 178.584 176.300 0.050 0.000 1.008 120 D CA 1.412 55.436 54.000 0.040 0.000 0.872 120 D CB -0.021 40.799 40.800 0.034 0.000 0.923 120 D HN 0.229 nan 8.370 nan 0.000 0.447 121 R N 0.513 121.040 120.500 0.044 0.000 2.073 121 R HA -0.033 4.301 4.340 -0.009 0.000 0.229 121 R C 2.421 178.750 176.300 0.048 0.000 1.120 121 R CA 0.431 56.558 56.100 0.046 0.000 0.967 121 R CB -0.887 29.436 30.300 0.039 0.000 0.862 121 R HN 0.463 nan 8.270 nan 0.000 0.436 122 I N -1.471 119.117 120.570 0.030 0.000 3.605 122 I HA 0.081 4.245 4.170 -0.009 0.000 0.301 122 I C 1.041 177.222 176.117 0.105 0.000 1.267 122 I CA 0.762 62.075 61.300 0.020 0.000 1.236 122 I CB -0.010 37.917 38.000 -0.122 0.000 1.010 122 I HN -0.059 nan 8.210 nan 0.000 0.491 123 R N 0.412 120.997 120.500 0.140 0.000 2.435 123 R HA 0.232 4.566 4.340 -0.009 0.000 0.221 123 R C 1.907 178.294 176.300 0.145 0.000 0.885 123 R CA -0.052 56.179 56.100 0.219 0.000 1.018 123 R CB 0.336 30.737 30.300 0.169 0.000 1.259 123 R HN 0.213 nan 8.270 nan 0.000 0.597 124 K N 0.473 120.933 120.400 0.099 0.000 2.242 124 K HA 0.170 4.484 4.320 -0.009 0.000 0.200 124 K C 1.657 178.299 176.600 0.070 0.000 1.050 124 K CA 0.507 56.839 56.287 0.075 0.000 0.981 124 K CB 0.391 32.928 32.500 0.061 0.000 0.795 124 K HN 0.055 nan 8.250 nan 0.000 0.477 125 L N -0.042 121.224 121.223 0.072 0.000 2.375 125 L HA 0.063 4.397 4.340 -0.009 0.000 0.215 125 L C 1.965 178.881 176.870 0.075 0.000 1.108 125 L CA 0.328 55.202 54.840 0.057 0.000 0.830 125 L CB 0.059 42.146 42.059 0.046 0.000 0.959 125 L HN 0.118 nan 8.230 nan 0.000 0.457 126 A N -1.237 121.653 122.820 0.117 0.000 2.123 126 A HA -0.145 4.170 4.320 -0.009 0.000 0.214 126 A C 1.878 179.546 177.584 0.139 0.000 1.152 126 A CA 1.041 53.165 52.037 0.144 0.000 0.728 126 A CB -0.183 18.968 19.000 0.252 0.000 0.814 126 A HN 0.319 nan 8.150 nan 0.000 0.464 127 D N -0.733 119.739 120.400 0.120 0.000 2.214 127 D HA -0.142 4.492 4.640 -0.009 0.000 0.217 127 D C 2.086 178.424 176.300 0.064 0.000 0.973 127 D CA 1.229 55.284 54.000 0.093 0.000 0.880 127 D CB -0.181 40.667 40.800 0.081 0.000 1.031 127 D HN 0.581 nan 8.370 nan 0.000 0.468 128 Q N 0.979 120.813 119.800 0.055 0.000 2.197 128 Q HA -0.184 4.150 4.340 -0.009 0.000 0.211 128 Q C 1.591 177.614 176.000 0.037 0.000 0.993 128 Q CA 1.619 57.447 55.803 0.042 0.000 0.883 128 Q CB -0.347 28.411 28.738 0.033 0.000 0.916 128 Q HN 0.461 nan 8.270 nan 0.000 0.418 129 C N 0.075 119.397 119.300 0.038 0.000 2.894 129 C HA 0.426 4.880 4.460 -0.009 0.000 0.266 129 C C 0.488 175.496 174.990 0.029 0.000 1.773 129 C CA -0.228 58.808 59.018 0.030 0.000 1.953 129 C CB -0.092 27.662 27.740 0.023 0.000 1.978 129 C HN 0.466 nan 8.230 nan 0.000 0.615 130 T N -0.643 113.924 114.554 0.022 0.000 2.906 130 T HA 0.593 4.937 4.350 -0.009 0.000 0.302 130 T C 0.215 174.923 174.700 0.013 0.000 1.002 130 T CA 0.539 62.651 62.100 0.019 0.000 0.988 130 T CB 0.363 69.242 68.868 0.017 0.000 0.972 130 T HN 2.214 nan 8.240 nan 0.000 0.447 131 G N 3.883 112.692 108.800 0.015 0.000 2.193 131 G HA2 -0.160 3.794 3.960 -0.009 0.000 0.232 131 G HA3 -0.160 3.794 3.960 -0.009 0.000 0.232 131 G C 0.074 174.970 174.900 -0.006 0.000 0.628 131 G CA 0.447 45.553 45.100 0.009 0.000 1.056 131 G HN 1.112 nan 8.290 nan 0.000 0.328 132 L N -0.620 120.590 121.223 -0.023 0.000 2.543 132 L HA 0.844 5.178 4.340 -0.009 0.000 0.231 132 L C 1.185 177.999 176.870 -0.093 0.000 1.194 132 L CA -0.704 54.095 54.840 -0.068 0.000 0.823 132 L CB 0.845 42.832 42.059 -0.121 0.000 1.374 132 L HN 0.283 nan 8.230 nan 0.000 0.507 133 Q N -0.728 118.987 119.800 -0.142 0.000 2.288 133 Q HA 0.456 4.791 4.340 -0.009 0.000 0.256 133 Q C 0.006 175.860 176.000 -0.243 0.000 0.835 133 Q CA 0.530 56.253 55.803 -0.133 0.000 0.958 133 Q CB 1.209 29.908 28.738 -0.065 0.000 1.125 133 Q HN 1.097 nan 8.270 nan 0.000 0.513 134 G N -0.789 107.755 108.800 -0.427 0.000 2.327 134 G HA2 0.326 4.281 3.960 -0.009 0.000 0.291 134 G HA3 0.326 4.281 3.960 -0.009 0.000 0.291 134 G C -1.827 172.598 174.900 -0.792 0.000 1.290 134 G CA -0.690 43.988 45.100 -0.703 0.000 0.857 134 G HN 0.030 nan 8.290 nan 0.000 0.520 135 F N 1.419 121.303 119.950 -0.110 0.000 2.445 135 F HA 0.580 5.102 4.527 -0.008 0.000 0.348 135 F C 0.739 176.474 175.800 -0.108 0.000 1.125 135 F CA -1.040 56.893 58.000 -0.113 0.000 0.983 135 F CB 2.059 40.962 39.000 -0.163 0.000 1.198 135 F HN 0.464 nan 8.300 nan 0.000 0.436 136 S N 2.055 117.787 115.700 0.054 0.000 2.414 136 S HA 0.494 4.958 4.470 -0.009 0.000 0.290 136 S C -0.344 174.130 174.600 -0.209 0.000 1.160 136 S CA -0.669 57.491 58.200 -0.067 0.000 1.069 136 S CB 0.273 63.465 63.200 -0.014 0.000 1.012 136 S HN 0.406 nan 8.310 nan 0.000 0.510 137 V N 4.511 124.303 119.914 -0.204 0.000 2.546 137 V HA 0.404 4.518 4.120 -0.009 0.000 0.284 137 V C -0.479 175.476 176.094 -0.233 0.000 1.050 137 V CA -0.492 61.705 62.300 -0.172 0.000 0.981 137 V CB 0.315 32.084 31.823 -0.090 0.000 0.990 137 V HN 0.861 nan 8.190 nan 0.000 0.474 138 F N 5.514 125.494 119.950 0.049 0.000 2.434 138 F HA 0.532 5.052 4.527 -0.011 0.000 0.355 138 F C 0.276 176.253 175.800 0.295 0.000 1.115 138 F CA -0.488 57.620 58.000 0.180 0.000 1.010 138 F CB 0.823 39.854 39.000 0.053 0.000 1.234 138 F HN 0.703 nan 8.300 nan 0.000 0.439 139 H N -0.596 118.678 119.070 0.340 0.000 2.946 139 H HA 0.543 5.092 4.556 -0.011 0.000 0.365 139 H C -1.334 174.195 175.328 0.334 0.000 1.197 139 H CA -1.836 54.391 56.048 0.299 0.000 1.131 139 H CB 1.499 31.426 29.762 0.276 0.000 1.849 139 H HN 0.199 nan 8.280 nan 0.000 0.555 140 S N 2.301 118.094 115.700 0.155 0.000 2.514 140 S HA 0.165 4.629 4.470 -0.009 0.000 0.179 140 S C 0.494 175.219 174.600 0.209 0.000 1.409 140 S CA -0.618 57.648 58.200 0.111 0.000 1.138 140 S CB -0.869 62.396 63.200 0.108 0.000 1.217 140 S HN 0.478 nan 8.310 nan 0.000 0.493 141 F N 2.392 122.269 119.950 -0.122 0.000 2.166 141 F HA -0.366 4.156 4.527 -0.009 0.000 0.241 141 F C 2.009 177.897 175.800 0.147 0.000 1.130 141 F CA 2.265 60.306 58.000 0.069 0.000 1.673 141 F CB -1.104 37.959 39.000 0.106 0.000 0.760 141 F HN 0.530 nan 8.300 nan 0.000 0.433 142 G N -0.053 108.943 108.800 0.327 0.000 3.717 142 G HA2 0.493 4.447 3.960 -0.009 0.000 0.258 142 G HA3 0.493 4.447 3.960 -0.009 0.000 0.258 142 G C 0.273 175.284 174.900 0.186 0.000 1.088 142 G CA 0.407 45.643 45.100 0.228 0.000 1.737 142 G HN 0.744 nan 8.290 nan 0.000 0.648 143 G N -0.747 108.168 108.800 0.192 0.000 3.176 143 G HA2 0.561 4.515 3.960 -0.009 0.000 0.272 143 G HA3 0.561 4.515 3.960 -0.009 0.000 0.272 143 G C 0.662 175.670 174.900 0.181 0.000 1.349 143 G CA 0.142 45.337 45.100 0.158 0.000 0.953 143 G HN 0.326 nan 8.290 nan 0.000 0.559 144 G N -1.285 107.598 108.800 0.138 0.000 2.599 144 G HA2 0.153 4.107 3.960 -0.009 0.000 0.210 144 G HA3 0.153 4.107 3.960 -0.009 0.000 0.210 144 G C 1.468 176.455 174.900 0.145 0.000 1.177 144 G CA 1.567 46.752 45.100 0.142 0.000 0.835 144 G HN 0.577 nan 8.290 nan 0.000 0.575 145 T N 0.949 115.562 114.554 0.099 0.000 2.995 145 T HA 0.072 4.416 4.350 -0.009 0.000 0.269 145 T C 2.312 177.102 174.700 0.150 0.000 1.091 145 T CA 1.245 63.391 62.100 0.076 0.000 1.128 145 T CB -0.054 68.793 68.868 -0.035 0.000 0.891 145 T HN 0.311 nan 8.240 nan 0.000 0.492 146 G N 1.277 110.186 108.800 0.182 0.000 2.426 146 G HA2 -0.083 3.871 3.960 -0.009 0.000 0.214 146 G HA3 -0.083 3.871 3.960 -0.009 0.000 0.214 146 G C 1.852 176.967 174.900 0.358 0.000 1.156 146 G CA 0.930 46.191 45.100 0.269 0.000 0.802 146 G HN 0.595 nan 8.290 nan 0.000 0.534 147 S N 0.801 116.687 115.700 0.310 0.000 2.303 147 S HA 0.199 4.663 4.470 -0.009 0.000 0.207 147 S C 2.403 177.223 174.600 0.367 0.000 1.025 147 S CA 1.365 59.756 58.200 0.318 0.000 0.953 147 S CB -1.158 62.218 63.200 0.292 0.000 0.932 147 S HN 0.405 nan 8.310 nan 0.000 0.472 148 G N 1.797 110.814 108.800 0.363 0.000 2.806 148 G HA2 -0.180 3.775 3.960 -0.009 0.000 0.214 148 G HA3 -0.180 3.775 3.960 -0.009 0.000 0.214 148 G C 1.095 176.060 174.900 0.108 0.000 1.331 148 G CA 1.054 46.211 45.100 0.095 0.000 0.807 148 G HN 0.466 nan 8.290 nan 0.000 0.644 149 F N 2.075 121.987 119.950 -0.063 0.000 2.100 149 F HA -0.345 4.176 4.527 -0.010 0.000 0.293 149 F C 3.051 178.767 175.800 -0.139 0.000 1.137 149 F CA 3.570 61.490 58.000 -0.133 0.000 1.252 149 F CB -0.995 37.965 39.000 -0.067 0.000 0.934 149 F HN 0.265 nan 8.300 nan 0.000 0.524 150 T N -0.048 114.623 114.554 0.195 0.000 2.624 150 T HA -0.339 4.005 4.350 -0.009 0.000 0.266 150 T C 2.044 176.622 174.700 -0.203 0.000 1.050 150 T CA 2.088 64.174 62.100 -0.023 0.000 1.163 150 T CB -1.199 67.679 68.868 0.017 0.000 0.861 150 T HN 0.438 nan 8.240 nan 0.000 0.443 151 S N 2.075 117.744 115.700 -0.053 0.000 2.406 151 S HA -0.203 4.261 4.470 -0.009 0.000 0.242 151 S C 1.944 176.445 174.600 -0.165 0.000 1.079 151 S CA 1.936 60.137 58.200 0.002 0.000 1.133 151 S CB -0.621 62.810 63.200 0.386 0.000 1.005 151 S HN 0.650 nan 8.310 nan 0.000 0.443 152 L N -0.132 120.846 121.223 -0.408 0.000 2.446 152 L HA 0.383 4.717 4.340 -0.009 0.000 0.219 152 L C 1.785 178.354 176.870 -0.500 0.000 1.116 152 L CA 0.893 55.416 54.840 -0.529 0.000 0.844 152 L CB -1.124 40.391 42.059 -0.908 0.000 0.970 152 L HN 0.175 nan 8.230 nan 0.000 0.457 153 L N -0.221 120.645 121.223 -0.596 0.000 1.988 153 L HA -0.026 4.308 4.340 -0.009 0.000 0.207 153 L C 2.464 179.144 176.870 -0.317 0.000 1.071 153 L CA 1.784 56.315 54.840 -0.514 0.000 0.744 153 L CB -0.441 41.307 42.059 -0.518 0.000 0.893 153 L HN 0.227 nan 8.230 nan 0.000 0.433 154 M N -0.813 118.628 119.600 -0.266 0.000 2.202 154 M HA -0.187 4.288 4.480 -0.009 0.000 0.262 154 M C 2.170 178.429 176.300 -0.068 0.000 1.063 154 M CA 1.409 56.603 55.300 -0.176 0.000 1.097 154 M CB -0.728 31.778 32.600 -0.156 0.000 1.382 154 M HN 0.413 nan 8.290 nan 0.000 0.413 155 E N 0.902 120.999 120.200 -0.171 0.000 2.023 155 E HA -0.185 4.159 4.350 -0.009 0.000 0.196 155 E C 1.930 178.577 176.600 0.078 0.000 1.003 155 E CA 1.378 57.715 56.400 -0.105 0.000 0.809 155 E CB -0.167 29.360 29.700 -0.289 0.000 0.755 155 E HN 0.386 nan 8.360 nan 0.000 0.449 156 R N 0.163 120.612 120.500 -0.086 0.000 2.293 156 R HA -0.059 4.275 4.340 -0.009 0.000 0.219 156 R C 2.431 178.713 176.300 -0.029 0.000 1.091 156 R CA 0.370 56.428 56.100 -0.071 0.000 1.004 156 R CB -0.112 30.107 30.300 -0.136 0.000 0.865 156 R HN 0.265 nan 8.270 nan 0.000 0.469 157 L N -0.739 120.454 121.223 -0.050 0.000 2.084 157 L HA -0.053 4.282 4.340 -0.009 0.000 0.202 157 L C 2.170 179.094 176.870 0.089 0.000 1.074 157 L CA 0.832 55.651 54.840 -0.036 0.000 0.757 157 L CB -0.419 41.464 42.059 -0.295 0.000 0.918 157 L HN 0.010 nan 8.230 nan 0.000 0.444 158 S N -0.289 115.444 115.700 0.054 0.000 2.461 158 S HA -0.143 4.321 4.470 -0.009 0.000 0.246 158 S C 1.763 176.338 174.600 -0.042 0.000 1.007 158 S CA 1.161 59.350 58.200 -0.018 0.000 0.976 158 S CB -0.167 62.897 63.200 -0.228 0.000 0.763 158 S HN 0.210 nan 8.310 nan 0.000 0.508 159 V N 0.473 120.382 119.914 -0.009 0.000 2.922 159 V HA 0.056 4.170 4.120 -0.009 0.000 0.242 159 V C 2.004 178.086 176.094 -0.021 0.000 1.094 159 V CA 0.825 63.107 62.300 -0.030 0.000 1.106 159 V CB -0.241 31.561 31.823 -0.034 0.000 0.799 159 V HN 0.363 nan 8.190 nan 0.000 0.474 160 D N -0.490 119.920 120.400 0.016 0.000 2.323 160 D HA -0.065 4.569 4.640 -0.009 0.000 0.209 160 D C 0.063 176.197 176.300 -0.276 0.000 0.973 160 D CA 0.915 54.846 54.000 -0.115 0.000 0.874 160 D CB 0.330 41.091 40.800 -0.065 0.000 0.930 160 D HN 0.568 nan 8.370 nan 0.000 0.521 161 Y N -1.475 118.856 120.300 0.051 0.000 2.810 161 Y HA 0.316 4.860 4.550 -0.010 0.000 0.255 161 Y C 1.564 177.506 175.900 0.071 0.000 0.979 161 Y CA -0.564 57.597 58.100 0.102 0.000 1.106 161 Y CB 0.818 39.439 38.460 0.268 0.000 1.209 161 Y HN -0.199 nan 8.280 nan 0.000 0.646 162 G N 0.538 109.414 108.800 0.127 0.000 2.517 162 G HA2 -0.314 3.641 3.960 -0.009 0.000 0.222 162 G HA3 -0.314 3.641 3.960 -0.009 0.000 0.222 162 G C 1.351 176.288 174.900 0.061 0.000 1.109 162 G CA 0.610 45.746 45.100 0.059 0.000 0.746 162 G HN 0.316 nan 8.290 nan 0.000 0.576 163 K N 0.419 120.866 120.400 0.078 0.000 3.165 163 K HA 0.147 4.462 4.320 -0.009 0.000 0.270 163 K C 0.067 176.704 176.600 0.061 0.000 1.111 163 K CA 0.114 56.433 56.287 0.054 0.000 1.216 163 K CB -0.299 32.226 32.500 0.041 0.000 1.229 163 K HN 0.139 nan 8.250 nan 0.000 0.435 164 K N -0.871 119.565 120.400 0.060 0.000 2.395 164 K HA 0.240 4.554 4.320 -0.009 0.000 0.272 164 K C -0.986 175.608 176.600 -0.010 0.000 0.984 164 K CA -0.860 55.428 56.287 0.002 0.000 0.816 164 K CB 1.346 33.814 32.500 -0.053 0.000 1.504 164 K HN -0.149 nan 8.250 nan 0.000 0.375 165 S N 0.959 116.617 115.700 -0.070 0.000 2.489 165 S HA 0.361 4.825 4.470 -0.009 0.000 0.291 165 S C -0.788 173.805 174.600 -0.011 0.000 1.151 165 S CA -0.520 57.652 58.200 -0.047 0.000 1.082 165 S CB 0.728 63.890 63.200 -0.063 0.000 1.019 165 S HN 0.276 nan 8.310 nan 0.000 0.492 166 K N 2.687 123.094 120.400 0.013 0.000 2.679 166 K HA 0.359 4.673 4.320 -0.009 0.000 0.188 166 K C -1.569 175.008 176.600 -0.038 0.000 1.055 166 K CA -0.281 56.038 56.287 0.052 0.000 1.006 166 K CB 0.567 33.102 32.500 0.058 0.000 1.317 166 K HN 0.275 nan 8.250 nan 0.000 0.584 167 L N 3.226 124.416 121.223 -0.055 0.000 2.255 167 L HA 0.202 4.537 4.340 -0.009 0.000 0.289 167 L C 0.166 176.995 176.870 -0.069 0.000 1.046 167 L CA -0.130 54.631 54.840 -0.132 0.000 0.816 167 L CB 0.691 42.677 42.059 -0.121 0.000 1.197 167 L HN 0.441 nan 8.230 nan 0.000 0.427 168 E N 3.471 123.629 120.200 -0.071 0.000 2.134 168 E HA 0.216 4.560 4.350 -0.009 0.000 0.278 168 E C -1.014 175.686 176.600 0.166 0.000 0.959 168 E CA -0.533 55.892 56.400 0.041 0.000 0.783 168 E CB 1.068 30.803 29.700 0.059 0.000 1.095 168 E HN 0.382 nan 8.360 nan 0.000 0.399 169 F N 3.796 123.770 119.950 0.040 0.000 2.368 169 F HA 0.149 4.670 4.527 -0.010 0.000 0.362 169 F C 0.050 176.002 175.800 0.253 0.000 1.137 169 F CA -0.538 57.548 58.000 0.143 0.000 1.161 169 F CB 0.687 39.610 39.000 -0.128 0.000 1.265 169 F HN 0.580 nan 8.300 nan 0.000 0.530 170 S N 5.285 121.276 115.700 0.485 0.000 2.690 170 S HA 0.642 5.107 4.470 -0.009 0.000 0.291 170 S C -0.478 174.242 174.600 0.200 0.000 1.138 170 S CA -0.806 57.539 58.200 0.243 0.000 1.013 170 S CB 2.083 65.341 63.200 0.097 0.000 1.053 170 S HN 0.570 nan 8.310 nan 0.000 0.539 171 I N 2.834 123.448 120.570 0.074 0.000 2.750 171 I HA 0.191 4.356 4.170 -0.009 0.000 0.279 171 I C -0.800 175.346 176.117 0.049 0.000 1.206 171 I CA -0.686 60.651 61.300 0.062 0.000 1.101 171 I CB 0.412 38.451 38.000 0.065 0.000 1.431 171 I HN 0.698 nan 8.210 nan 0.000 0.551 172 Y N 7.083 127.235 120.300 -0.247 0.000 2.411 172 Y HA 0.382 4.926 4.550 -0.009 0.000 0.333 172 Y C -2.334 173.515 175.900 -0.085 0.000 1.186 172 Y CA -3.329 54.595 58.100 -0.293 0.000 1.381 172 Y CB 0.049 38.079 38.460 -0.717 0.000 1.273 172 Y HN 0.295 nan 8.280 nan 0.000 0.546 173 P HA -0.097 nan 4.420 nan 0.000 0.255 173 P C -0.902 176.594 177.300 0.326 0.000 1.123 173 P CA 1.308 64.634 63.100 0.378 0.000 0.766 173 P CB -0.058 31.797 31.700 0.258 0.000 0.705 174 A N 7.949 130.875 122.820 0.176 0.000 2.546 174 A HA 0.112 4.426 4.320 -0.009 0.000 0.243 174 A C -0.488 177.171 177.584 0.124 0.000 1.063 174 A CA -0.684 51.417 52.037 0.105 0.000 0.757 174 A CB -0.538 18.521 19.000 0.099 0.000 0.991 174 A HN 0.474 nan 8.150 nan 0.000 0.503 175 P HA -0.206 nan 4.420 nan 0.000 0.218 175 P C 0.609 177.956 177.300 0.078 0.000 1.146 175 P CA 1.778 64.930 63.100 0.085 0.000 0.820 175 P CB 0.295 32.012 31.700 0.028 0.000 0.778 176 Q N -2.320 117.524 119.800 0.072 0.000 2.104 176 Q HA 0.133 4.467 4.340 -0.009 0.000 0.240 176 Q C 0.256 176.299 176.000 0.071 0.000 0.743 176 Q CA 0.046 55.888 55.803 0.065 0.000 0.920 176 Q CB 1.253 30.020 28.738 0.048 0.000 1.198 176 Q HN -0.010 nan 8.270 nan 0.000 0.465 177 V N 2.667 122.631 119.914 0.085 0.000 2.584 177 V HA 0.158 4.272 4.120 -0.009 0.000 0.319 177 V C 0.451 176.611 176.094 0.109 0.000 1.363 177 V CA -0.200 62.158 62.300 0.096 0.000 1.518 177 V CB -0.130 31.767 31.823 0.124 0.000 1.514 177 V HN 0.231 nan 8.190 nan 0.000 0.553 178 S N 0.788 116.548 115.700 0.100 0.000 2.641 178 S HA 0.408 4.872 4.470 -0.009 0.000 0.261 178 S C 0.762 175.419 174.600 0.094 0.000 1.257 178 S CA 0.343 58.607 58.200 0.107 0.000 0.983 178 S CB 1.856 65.117 63.200 0.101 0.000 0.990 178 S HN 0.372 nan 8.310 nan 0.000 0.572 179 T N 0.749 115.359 114.554 0.093 0.000 3.478 179 T HA 0.527 4.871 4.350 -0.009 0.000 0.223 179 T C 0.917 175.642 174.700 0.041 0.000 0.958 179 T CA 0.383 62.529 62.100 0.077 0.000 1.324 179 T CB -0.948 67.983 68.868 0.104 0.000 1.262 179 T HN 1.049 nan 8.240 nan 0.000 0.379 180 A N 1.474 124.315 122.820 0.036 0.000 2.586 180 A HA 0.202 4.517 4.320 -0.009 0.000 0.231 180 A C 1.601 179.154 177.584 -0.051 0.000 1.055 180 A CA -0.058 51.971 52.037 -0.014 0.000 0.756 180 A CB -0.057 18.946 19.000 0.005 0.000 0.988 180 A HN 0.316 nan 8.150 nan 0.000 0.509 181 V N 2.350 122.174 119.914 -0.149 0.000 2.591 181 V HA -0.166 3.948 4.120 -0.009 0.000 0.249 181 V C 2.243 178.174 176.094 -0.273 0.000 1.053 181 V CA 2.054 64.228 62.300 -0.211 0.000 1.068 181 V CB -0.810 30.797 31.823 -0.359 0.000 0.689 181 V HN 0.947 nan 8.190 nan 0.000 0.462 182 V N -1.654 118.079 119.914 -0.302 0.000 2.992 182 V HA 0.017 4.131 4.120 -0.009 0.000 0.250 182 V C 2.031 178.137 176.094 0.019 0.000 1.090 182 V CA 1.371 63.578 62.300 -0.156 0.000 1.101 182 V CB -0.367 31.471 31.823 0.024 0.000 0.743 182 V HN 0.545 nan 8.190 nan 0.000 0.468 183 E N 2.101 122.333 120.200 0.053 0.000 2.782 183 E HA -0.343 4.001 4.350 -0.009 0.000 0.241 183 E C -0.044 176.650 176.600 0.157 0.000 0.998 183 E CA 3.687 60.156 56.400 0.116 0.000 1.535 183 E CB -1.750 28.011 29.700 0.101 0.000 1.442 183 E HN 0.549 nan 8.360 nan 0.000 0.461 184 P HA -0.220 nan 4.420 nan 0.000 0.216 184 P C 1.119 178.639 177.300 0.367 0.000 1.153 184 P CA 2.169 65.394 63.100 0.210 0.000 0.858 184 P CB -0.451 31.358 31.700 0.182 0.000 0.789 185 Y N 0.664 121.110 120.300 0.245 0.000 2.114 185 Y HA -0.220 4.322 4.550 -0.013 0.000 0.282 185 Y C 2.491 178.414 175.900 0.039 0.000 1.165 185 Y CA 0.784 59.005 58.100 0.201 0.000 1.148 185 Y CB -0.689 37.917 38.460 0.245 0.000 0.972 185 Y HN 0.022 nan 8.280 nan 0.000 0.504 186 N N -0.328 118.545 118.700 0.288 0.000 2.381 186 N HA -0.112 4.622 4.740 -0.009 0.000 0.182 186 N C 1.622 177.141 175.510 0.015 0.000 1.025 186 N CA 1.496 54.653 53.050 0.179 0.000 0.888 186 N CB -0.241 38.407 38.487 0.268 0.000 0.965 186 N HN 0.364 nan 8.380 nan 0.000 0.438 187 S N -0.699 115.015 115.700 0.024 0.000 2.502 187 S HA 0.212 4.677 4.470 -0.009 0.000 0.215 187 S C 1.572 176.052 174.600 -0.201 0.000 1.009 187 S CA -0.272 57.877 58.200 -0.085 0.000 0.908 187 S CB 0.247 63.559 63.200 0.186 0.000 0.801 187 S HN -0.003 nan 8.310 nan 0.000 0.505 188 I N 1.535 122.002 120.570 -0.171 0.000 3.226 188 I HA 0.232 4.396 4.170 -0.009 0.000 0.277 188 I C 1.739 177.567 176.117 -0.482 0.000 1.243 188 I CA 0.619 61.710 61.300 -0.348 0.000 1.459 188 I CB -0.727 36.957 38.000 -0.526 0.000 1.093 188 I HN 0.335 nan 8.210 nan 0.000 0.453 189 L N -0.144 120.749 121.223 -0.551 0.000 2.354 189 L HA -0.029 4.305 4.340 -0.009 0.000 0.212 189 L C 2.119 178.607 176.870 -0.636 0.000 1.091 189 L CA 0.761 55.070 54.840 -0.884 0.000 0.828 189 L CB -0.344 40.689 42.059 -1.709 0.000 0.973 189 L HN 0.120 nan 8.230 nan 0.000 0.461 190 T N -2.365 111.920 114.554 -0.448 0.000 3.043 190 T HA -0.110 4.235 4.350 -0.009 0.000 0.263 190 T C 1.848 176.358 174.700 -0.318 0.000 1.094 190 T CA 1.238 63.172 62.100 -0.275 0.000 1.127 190 T CB 0.113 68.786 68.868 -0.326 0.000 0.905 190 T HN 0.177 nan 8.240 nan 0.000 0.490 191 T N 1.292 115.610 114.554 -0.394 0.000 2.809 191 T HA -0.142 4.202 4.350 -0.009 0.000 0.260 191 T C 1.984 176.613 174.700 -0.119 0.000 1.039 191 T CA 1.076 63.053 62.100 -0.205 0.000 1.141 191 T CB -0.368 68.302 68.868 -0.331 0.000 0.869 191 T HN 0.579 nan 8.240 nan 0.000 0.437 192 H N -0.390 118.502 119.070 -0.296 0.000 2.423 192 H HA 0.026 4.576 4.556 -0.010 0.000 0.297 192 H C 2.163 177.377 175.328 -0.191 0.000 1.075 192 H CA 1.961 57.860 56.048 -0.249 0.000 1.342 192 H CB -0.611 28.965 29.762 -0.311 0.000 1.395 192 H HN 0.349 nan 8.280 nan 0.000 0.530 193 T N -0.731 113.667 114.554 -0.261 0.000 3.014 193 T HA -0.049 4.296 4.350 -0.009 0.000 0.263 193 T C 1.927 176.420 174.700 -0.345 0.000 1.078 193 T CA 1.487 63.373 62.100 -0.356 0.000 1.135 193 T CB -0.357 68.471 68.868 -0.067 0.000 0.895 193 T HN 0.442 nan 8.240 nan 0.000 0.480 194 T N 0.899 115.332 114.554 -0.202 0.000 3.044 194 T HA 0.145 4.490 4.350 -0.009 0.000 0.255 194 T C 1.754 176.422 174.700 -0.053 0.000 1.073 194 T CA 0.438 62.451 62.100 -0.146 0.000 1.125 194 T CB -0.316 68.513 68.868 -0.066 0.000 0.908 194 T HN 0.214 nan 8.240 nan 0.000 0.480 195 L N 2.166 123.361 121.223 -0.048 0.000 2.034 195 L HA -0.091 4.244 4.340 -0.009 0.000 0.217 195 L C 1.594 178.455 176.870 -0.014 0.000 1.077 195 L CA 1.962 56.791 54.840 -0.018 0.000 0.769 195 L CB -0.427 41.617 42.059 -0.025 0.000 0.890 195 L HN 0.205 nan 8.230 nan 0.000 0.435 196 E N -1.389 118.831 120.200 0.033 0.000 2.359 196 E HA 0.026 4.371 4.350 -0.009 0.000 0.187 196 E C 0.807 177.492 176.600 0.142 0.000 1.081 196 E CA 0.300 56.747 56.400 0.078 0.000 0.929 196 E CB -0.230 29.509 29.700 0.065 0.000 1.086 196 E HN 0.724 nan 8.360 nan 0.000 0.462 197 H N -1.894 117.113 119.070 -0.106 0.000 3.838 197 H HA 0.152 4.703 4.556 -0.008 0.000 0.255 197 H C 0.555 175.832 175.328 -0.086 0.000 1.074 197 H CA -0.130 55.864 56.048 -0.090 0.000 1.143 197 H CB 1.033 30.736 29.762 -0.098 0.000 1.479 197 H HN -0.062 nan 8.280 nan 0.000 0.644 198 S N 0.228 115.933 115.700 0.009 0.000 2.652 198 S HA 0.076 4.540 4.470 -0.009 0.000 0.270 198 S C 0.478 175.022 174.600 -0.094 0.000 1.243 198 S CA -0.282 57.883 58.200 -0.057 0.000 0.999 198 S CB 1.359 64.495 63.200 -0.107 0.000 0.973 198 S HN 0.188 nan 8.310 nan 0.000 0.544 199 D N 0.247 120.584 120.400 -0.104 0.000 2.414 199 D HA 0.228 4.862 4.640 -0.009 0.000 0.237 199 D C -0.173 176.032 176.300 -0.158 0.000 0.975 199 D CA 0.529 54.465 54.000 -0.106 0.000 0.917 199 D CB 0.329 41.085 40.800 -0.072 0.000 1.061 199 D HN 0.385 nan 8.370 nan 0.000 0.480 200 C N 0.662 119.823 119.300 -0.232 0.000 2.716 200 C HA 0.779 5.233 4.460 -0.009 0.000 0.366 200 C C -1.374 173.318 174.990 -0.498 0.000 1.073 200 C CA -0.682 58.123 59.018 -0.356 0.000 1.260 200 C CB 0.367 27.873 27.740 -0.391 0.000 1.755 200 C HN 0.279 nan 8.230 nan 0.000 0.475 201 A N 5.494 128.034 122.820 -0.467 0.000 2.256 201 A HA 0.744 5.058 4.320 -0.009 0.000 0.317 201 A C -0.614 176.799 177.584 -0.285 0.000 1.318 201 A CA -0.259 51.592 52.037 -0.310 0.000 0.894 201 A CB 0.132 19.027 19.000 -0.175 0.000 1.165 201 A HN 0.770 nan 8.150 nan 0.000 0.525 202 F N 1.849 121.683 119.950 -0.194 0.000 2.418 202 F HA 0.498 5.019 4.527 -0.010 0.000 0.341 202 F C 0.811 176.390 175.800 -0.370 0.000 1.120 202 F CA 0.287 58.024 58.000 -0.438 0.000 1.232 202 F CB 1.170 39.506 39.000 -1.107 0.000 1.175 202 F HN 0.389 nan 8.300 nan 0.000 0.569 203 M N 3.357 122.911 119.600 -0.077 0.000 2.327 203 M HA 0.513 4.987 4.480 -0.009 0.000 0.298 203 M C -1.496 174.764 176.300 -0.067 0.000 1.065 203 M CA -0.799 54.455 55.300 -0.077 0.000 0.916 203 M CB 2.477 35.000 32.600 -0.127 0.000 1.630 203 M HN 0.207 nan 8.290 nan 0.000 0.442 204 V N 2.169 122.094 119.914 0.018 0.000 2.447 204 V HA 0.231 4.345 4.120 -0.009 0.000 0.292 204 V C -0.976 175.072 176.094 -0.076 0.000 1.021 204 V CA -0.615 61.711 62.300 0.042 0.000 0.850 204 V CB 1.941 33.927 31.823 0.271 0.000 1.005 204 V HN 0.779 nan 8.190 nan 0.000 0.426 205 D N 4.227 124.521 120.400 -0.177 0.000 2.339 205 D HA 0.051 4.685 4.640 -0.009 0.000 0.256 205 D C 1.095 177.300 176.300 -0.160 0.000 1.214 205 D CA 0.164 54.031 54.000 -0.221 0.000 0.877 205 D CB 1.205 41.830 40.800 -0.292 0.000 1.111 205 D HN 0.539 nan 8.370 nan 0.000 0.478 206 N N 3.924 122.544 118.700 -0.134 0.000 2.061 206 N HA -0.251 4.483 4.740 -0.009 0.000 0.193 206 N C 1.395 176.701 175.510 -0.341 0.000 1.030 206 N CA 1.810 54.740 53.050 -0.201 0.000 0.856 206 N CB 0.002 38.432 38.487 -0.095 0.000 1.023 206 N HN 0.691 nan 8.380 nan 0.000 0.424 207 E N -0.278 119.822 120.200 -0.167 0.000 2.015 207 E HA -0.078 4.266 4.350 -0.009 0.000 0.191 207 E C 1.669 178.241 176.600 -0.046 0.000 0.991 207 E CA 1.296 57.662 56.400 -0.056 0.000 0.802 207 E CB -0.435 29.295 29.700 0.051 0.000 0.759 207 E HN 0.366 nan 8.360 nan 0.000 0.447 208 A N 0.549 123.326 122.820 -0.071 0.000 2.245 208 A HA -0.129 4.186 4.320 -0.009 0.000 0.217 208 A C 1.973 179.523 177.584 -0.056 0.000 1.171 208 A CA 0.988 52.989 52.037 -0.060 0.000 0.688 208 A CB -0.623 18.317 19.000 -0.101 0.000 0.781 208 A HN 0.432 nan 8.150 nan 0.000 0.479 209 I N -2.829 117.679 120.570 -0.103 0.000 2.867 209 I HA -0.100 4.064 4.170 -0.009 0.000 0.265 209 I C 2.044 178.159 176.117 -0.003 0.000 1.162 209 I CA 0.496 61.743 61.300 -0.089 0.000 1.471 209 I CB -0.175 37.728 38.000 -0.161 0.000 1.123 209 I HN 0.444 nan 8.210 nan 0.000 0.440 210 Y N 1.447 121.748 120.300 0.003 0.000 2.181 210 Y HA -0.293 4.250 4.550 -0.011 0.000 0.288 210 Y C 2.419 178.314 175.900 -0.009 0.000 1.146 210 Y CA 0.702 58.802 58.100 -0.001 0.000 1.164 210 Y CB -0.085 38.375 38.460 0.000 0.000 0.982 210 Y HN 0.223 nan 8.280 nan 0.000 0.515 211 D N 0.649 121.143 120.400 0.158 0.000 2.116 211 D HA -0.233 4.402 4.640 -0.009 0.000 0.193 211 D C 2.014 178.348 176.300 0.057 0.000 0.998 211 D CA 1.774 55.821 54.000 0.079 0.000 0.836 211 D CB -0.487 40.338 40.800 0.043 0.000 0.951 211 D HN 0.401 nan 8.370 nan 0.000 0.449 212 I N 0.834 121.433 120.570 0.048 0.000 2.335 212 I HA -0.270 3.894 4.170 -0.009 0.000 0.251 212 I C 2.357 178.498 176.117 0.041 0.000 1.129 212 I CA 0.710 62.030 61.300 0.033 0.000 1.402 212 I CB -0.314 37.698 38.000 0.021 0.000 1.069 212 I HN 0.064 nan 8.210 nan 0.000 0.424 213 C N -0.014 119.329 119.300 0.072 0.000 2.481 213 C HA 0.007 4.461 4.460 -0.009 0.000 0.275 213 C C 2.781 177.793 174.990 0.037 0.000 1.419 213 C CA 0.155 59.213 59.018 0.067 0.000 1.773 213 C CB -1.051 26.767 27.740 0.129 0.000 1.862 213 C HN 0.470 nan 8.230 nan 0.000 0.530 214 R N 1.106 121.628 120.500 0.036 0.000 2.087 214 R HA 0.092 4.427 4.340 -0.009 0.000 0.213 214 R C 2.183 178.485 176.300 0.003 0.000 1.137 214 R CA 0.686 56.792 56.100 0.009 0.000 1.022 214 R CB -0.140 30.164 30.300 0.007 0.000 0.920 214 R HN 0.435 nan 8.270 nan 0.000 0.451 215 R N -0.204 120.302 120.500 0.010 0.000 2.127 215 R HA 0.121 4.455 4.340 -0.009 0.000 0.217 215 R C 0.683 176.983 176.300 -0.000 0.000 1.074 215 R CA 0.948 57.050 56.100 0.003 0.000 0.991 215 R CB 0.035 30.339 30.300 0.006 0.000 0.895 215 R HN 0.287 nan 8.270 nan 0.000 0.450 216 N N 0.271 118.974 118.700 0.005 0.000 2.535 216 N HA 0.126 4.861 4.740 -0.009 0.000 0.294 216 N C -0.500 175.009 175.510 -0.001 0.000 1.408 216 N CA 0.011 53.062 53.050 0.002 0.000 0.927 216 N CB 0.994 39.488 38.487 0.011 0.000 1.276 216 N HN -0.015 nan 8.380 nan 0.000 0.505 217 L N -0.164 121.053 121.223 -0.010 0.000 4.496 217 L HA 0.067 4.401 4.340 -0.009 0.000 0.483 217 L C -1.239 175.617 176.870 -0.023 0.000 0.838 217 L CA 0.527 55.357 54.840 -0.017 0.000 2.078 217 L CB 0.022 42.080 42.059 -0.002 0.000 2.403 217 L HN 0.117 nan 8.230 nan 0.000 0.565 218 D N 1.961 122.351 120.400 -0.017 0.000 4.733 218 D HA -0.181 4.453 4.640 -0.009 0.000 0.239 218 D C -0.511 175.777 176.300 -0.021 0.000 1.075 218 D CA 1.663 55.651 54.000 -0.021 0.000 1.258 218 D CB -0.626 40.157 40.800 -0.029 0.000 0.761 218 D HN 0.504 nan 8.370 nan 0.000 0.378 219 I N 0.454 121.012 120.570 -0.020 0.000 2.772 219 I HA 0.101 4.265 4.170 -0.009 0.000 0.280 219 I C 0.176 176.268 176.117 -0.041 0.000 1.623 219 I CA -0.893 60.392 61.300 -0.025 0.000 1.119 219 I CB 1.389 39.380 38.000 -0.015 0.000 1.545 219 I HN -0.090 nan 8.210 nan 0.000 0.419 220 E N 3.579 123.746 120.200 -0.054 0.000 2.463 220 E HA 0.105 4.449 4.350 -0.009 0.000 0.193 220 E C 0.513 177.052 176.600 -0.101 0.000 1.041 220 E CA 0.053 56.402 56.400 -0.084 0.000 0.879 220 E CB 0.563 30.220 29.700 -0.073 0.000 0.997 220 E HN 0.458 nan 8.360 nan 0.000 0.478 221 R N 1.964 122.419 120.500 -0.074 0.000 3.472 221 R HA 0.229 4.563 4.340 -0.009 0.000 0.322 221 R C -2.603 173.666 176.300 -0.052 0.000 1.330 221 R CA -1.600 54.459 56.100 -0.068 0.000 1.387 221 R CB 0.049 30.323 30.300 -0.044 0.000 1.446 221 R HN -0.115 nan 8.270 nan 0.000 0.628 222 P HA 0.247 nan 4.420 nan 0.000 0.291 222 P C -0.794 176.522 177.300 0.026 0.000 1.378 222 P CA -0.133 62.971 63.100 0.008 0.000 0.853 222 P CB 1.540 33.280 31.700 0.067 0.000 1.002 223 T N 2.071 116.650 114.554 0.042 0.000 2.899 223 T HA 0.088 4.432 4.350 -0.009 0.000 0.295 223 T C 1.067 175.862 174.700 0.159 0.000 1.033 223 T CA 0.001 62.130 62.100 0.047 0.000 1.084 223 T CB 0.502 69.394 68.868 0.040 0.000 0.979 223 T HN 0.353 nan 8.240 nan 0.000 0.532 224 Y N 0.720 121.064 120.300 0.073 0.000 2.193 224 Y HA -0.241 4.302 4.550 -0.012 0.000 0.285 224 Y C 3.050 178.959 175.900 0.015 0.000 1.166 224 Y CA 0.968 59.103 58.100 0.059 0.000 1.181 224 Y CB -0.045 38.436 38.460 0.035 0.000 0.976 224 Y HN 0.638 nan 8.280 nan 0.000 0.520 225 T N 0.151 114.812 114.554 0.178 0.000 3.026 225 T HA -0.160 4.185 4.350 -0.009 0.000 0.271 225 T C 1.364 176.090 174.700 0.044 0.000 1.149 225 T CA 1.313 63.456 62.100 0.072 0.000 1.088 225 T CB -0.258 68.639 68.868 0.048 0.000 0.857 225 T HN 0.374 nan 8.240 nan 0.000 0.551 226 N N 0.371 119.117 118.700 0.078 0.000 2.414 226 N HA 0.194 4.928 4.740 -0.009 0.000 0.189 226 N C 1.931 177.457 175.510 0.026 0.000 1.039 226 N CA 0.578 53.657 53.050 0.047 0.000 0.889 226 N CB -0.463 38.066 38.487 0.070 0.000 1.085 226 N HN 0.336 nan 8.380 nan 0.000 0.442 227 L N 1.671 122.934 121.223 0.067 0.000 2.089 227 L HA -0.210 4.124 4.340 -0.009 0.000 0.213 227 L C 1.713 178.549 176.870 -0.056 0.000 1.079 227 L CA 1.084 55.923 54.840 -0.001 0.000 0.758 227 L CB -0.628 41.427 42.059 -0.006 0.000 0.891 227 L HN 0.179 nan 8.230 nan 0.000 0.433 228 N N 0.415 119.083 118.700 -0.054 0.000 2.166 228 N HA -0.140 4.595 4.740 -0.009 0.000 0.186 228 N C 1.914 177.346 175.510 -0.131 0.000 1.019 228 N CA 1.162 54.143 53.050 -0.114 0.000 0.856 228 N CB -0.231 38.187 38.487 -0.114 0.000 0.993 228 N HN 0.424 nan 8.380 nan 0.000 0.426 229 R N 0.207 120.649 120.500 -0.096 0.000 2.115 229 R HA -0.045 4.290 4.340 -0.009 0.000 0.230 229 R C 1.887 178.105 176.300 -0.138 0.000 1.111 229 R CA 0.521 56.556 56.100 -0.108 0.000 0.976 229 R CB -0.254 30.003 30.300 -0.070 0.000 0.870 229 R HN 0.120 nan 8.270 nan 0.000 0.445 230 L N 1.241 122.387 121.223 -0.127 0.000 1.982 230 L HA -0.111 4.223 4.340 -0.009 0.000 0.206 230 L C 2.049 178.816 176.870 -0.172 0.000 1.078 230 L CA 1.623 56.367 54.840 -0.159 0.000 0.749 230 L CB -0.587 41.407 42.059 -0.110 0.000 0.894 230 L HN 0.006 nan 8.230 nan 0.000 0.436 231 I N -0.010 120.477 120.570 -0.139 0.000 2.248 231 I HA -0.209 3.955 4.170 -0.009 0.000 0.248 231 I C 2.541 178.536 176.117 -0.204 0.000 1.107 231 I CA 1.423 62.635 61.300 -0.148 0.000 1.373 231 I CB -2.678 35.203 38.000 -0.199 0.000 1.055 231 I HN 0.402 nan 8.210 nan 0.000 0.418 232 G N 0.095 108.765 108.800 -0.218 0.000 2.537 232 G HA2 -0.294 3.660 3.960 -0.009 0.000 0.220 232 G HA3 -0.294 3.660 3.960 -0.009 0.000 0.220 232 G C 1.621 176.409 174.900 -0.187 0.000 1.111 232 G CA 1.029 45.988 45.100 -0.235 0.000 0.748 232 G HN 0.441 nan 8.290 nan 0.000 0.564 233 Q N -0.233 119.454 119.800 -0.189 0.000 2.252 233 Q HA 0.187 4.521 4.340 -0.009 0.000 0.195 233 Q C 2.333 178.273 176.000 -0.101 0.000 0.974 233 Q CA 0.027 55.705 55.803 -0.208 0.000 0.846 233 Q CB -0.538 27.926 28.738 -0.457 0.000 0.943 233 Q HN 0.181 nan 8.270 nan 0.000 0.516 234 I N 0.737 121.245 120.570 -0.104 0.000 2.236 234 I HA -0.226 3.938 4.170 -0.009 0.000 0.249 234 I C 1.596 177.804 176.117 0.152 0.000 1.102 234 I CA 1.372 62.744 61.300 0.120 0.000 1.365 234 I CB -0.509 37.582 38.000 0.151 0.000 1.051 234 I HN 0.151 nan 8.210 nan 0.000 0.420 235 V N 0.184 120.147 119.914 0.082 0.000 2.427 235 V HA -0.202 3.913 4.120 -0.009 0.000 0.248 235 V C 2.714 178.917 176.094 0.182 0.000 1.051 235 V CA 1.785 64.164 62.300 0.131 0.000 1.048 235 V CB -0.812 31.010 31.823 -0.001 0.000 0.666 235 V HN 0.498 nan 8.190 nan 0.000 0.456 236 S N 0.629 116.419 115.700 0.150 0.000 2.419 236 S HA -0.196 4.269 4.470 -0.009 0.000 0.235 236 S C 2.245 176.969 174.600 0.207 0.000 1.019 236 S CA 1.912 60.259 58.200 0.245 0.000 0.982 236 S CB -0.352 62.949 63.200 0.167 0.000 0.789 236 S HN 0.811 nan 8.310 nan 0.000 0.490 237 S N 0.566 116.382 115.700 0.195 0.000 2.436 237 S HA 0.037 4.502 4.470 -0.009 0.000 0.228 237 S C 1.666 176.380 174.600 0.190 0.000 1.014 237 S CA 0.380 58.692 58.200 0.188 0.000 0.950 237 S CB -0.382 62.942 63.200 0.206 0.000 0.784 237 S HN 0.410 nan 8.310 nan 0.000 0.504 238 I N 2.387 123.065 120.570 0.181 0.000 2.265 238 I HA -0.027 4.137 4.170 -0.009 0.000 0.225 238 I C 2.602 178.826 176.117 0.178 0.000 1.061 238 I CA 1.340 62.740 61.300 0.167 0.000 1.357 238 I CB -1.987 36.010 38.000 -0.004 0.000 1.150 238 I HN 0.310 nan 8.210 nan 0.000 0.402 239 T N 1.440 116.089 114.554 0.158 0.000 2.558 239 T HA -0.029 4.316 4.350 -0.009 0.000 0.247 239 T C 1.880 176.659 174.700 0.131 0.000 1.146 239 T CA 1.587 63.778 62.100 0.151 0.000 1.289 239 T CB -0.834 68.158 68.868 0.206 0.000 0.905 239 T HN 0.469 nan 8.240 nan 0.000 0.397 240 A N 2.087 124.943 122.820 0.060 0.000 2.467 240 A HA -0.340 3.974 4.320 -0.009 0.000 0.251 240 A C 2.495 180.160 177.584 0.135 0.000 2.121 240 A CA 4.274 56.256 52.037 -0.092 0.000 1.025 240 A CB -1.824 17.082 19.000 -0.157 0.000 0.632 240 A HN 0.819 nan 8.150 nan 0.000 0.490 241 S N -1.060 114.753 115.700 0.190 0.000 2.383 241 S HA -0.140 4.324 4.470 -0.009 0.000 0.229 241 S C 1.821 176.538 174.600 0.195 0.000 1.030 241 S CA 1.843 60.197 58.200 0.257 0.000 1.002 241 S CB -0.551 62.731 63.200 0.137 0.000 0.829 241 S HN 0.645 nan 8.310 nan 0.000 0.467 242 L N 2.051 123.384 121.223 0.183 0.000 2.027 242 L HA 0.156 4.491 4.340 -0.009 0.000 0.206 242 L C 2.576 179.563 176.870 0.195 0.000 1.074 242 L CA 1.592 56.541 54.840 0.181 0.000 0.745 242 L CB -0.864 41.347 42.059 0.253 0.000 0.898 242 L HN 0.213 nan 8.230 nan 0.000 0.433 243 R N -0.804 119.814 120.500 0.196 0.000 2.377 243 R HA -0.061 4.273 4.340 -0.009 0.000 0.207 243 R C 0.391 176.826 176.300 0.224 0.000 1.075 243 R CA 0.089 56.290 56.100 0.169 0.000 1.035 243 R CB -0.866 29.505 30.300 0.118 0.000 0.857 243 R HN 0.336 nan 8.270 nan 0.000 0.475 244 F N 1.861 121.852 119.950 0.067 0.000 2.420 244 F HA 0.156 4.677 4.527 -0.010 0.000 0.342 244 F C -0.324 175.517 175.800 0.067 0.000 1.113 244 F CA -1.403 56.634 58.000 0.061 0.000 1.059 244 F CB 0.992 40.045 39.000 0.088 0.000 1.128 244 F HN -0.050 nan 8.300 nan 0.000 0.475 245 D N 3.049 123.843 120.400 0.657 0.000 2.461 245 D HA 0.362 4.996 4.640 -0.009 0.000 0.231 245 D C 0.312 176.611 176.300 -0.001 0.000 1.208 245 D CA 1.496 55.661 54.000 0.276 0.000 0.879 245 D CB 0.693 41.667 40.800 0.291 0.000 1.220 245 D HN 0.909 nan 8.370 nan 0.000 0.480 246 G N -1.645 107.161 108.800 0.011 0.000 2.430 246 G HA2 0.488 4.442 3.960 -0.009 0.000 0.300 246 G HA3 0.488 4.442 3.960 -0.009 0.000 0.300 246 G C -0.255 174.663 174.900 0.029 0.000 1.330 246 G CA -0.207 44.881 45.100 -0.020 0.000 0.813 246 G HN 0.465 nan 8.290 nan 0.000 0.487 247 A N -1.219 121.623 122.820 0.037 0.000 2.208 247 A HA 0.508 4.823 4.320 -0.009 0.000 0.209 247 A C 0.941 178.529 177.584 0.007 0.000 1.161 247 A CA 1.292 53.346 52.037 0.030 0.000 0.782 247 A CB -0.115 18.902 19.000 0.029 0.000 0.816 247 A HN 1.200 nan 8.150 nan 0.000 0.477 248 L N -0.021 121.204 121.223 0.004 0.000 3.035 248 L HA 0.249 4.583 4.340 -0.009 0.000 0.338 248 L C -0.706 176.172 176.870 0.014 0.000 1.292 248 L CA -0.452 54.389 54.840 0.001 0.000 0.764 248 L CB -0.282 41.766 42.059 -0.017 0.000 1.187 248 L HN 0.136 nan 8.230 nan 0.000 0.574 249 N N 0.369 119.085 118.700 0.028 0.000 2.058 249 N HA -0.006 4.728 4.740 -0.009 0.000 0.272 249 N C -0.464 175.077 175.510 0.052 0.000 1.224 249 N CA 0.823 53.902 53.050 0.049 0.000 0.826 249 N CB 0.760 39.283 38.487 0.061 0.000 1.062 249 N HN 0.091 nan 8.380 nan 0.000 0.472 250 V N 1.464 121.429 119.914 0.084 0.000 2.509 250 V HA 0.108 4.222 4.120 -0.009 0.000 0.289 250 V C 0.202 176.419 176.094 0.204 0.000 1.026 250 V CA -1.033 61.321 62.300 0.088 0.000 0.872 250 V CB 1.711 33.536 31.823 0.004 0.000 1.017 250 V HN 0.582 nan 8.190 nan 0.000 0.436 251 D N 2.485 122.994 120.400 0.182 0.000 2.363 251 D HA 0.213 4.847 4.640 -0.009 0.000 0.240 251 D C 1.160 177.669 176.300 0.348 0.000 1.236 251 D CA -0.067 54.057 54.000 0.206 0.000 0.927 251 D CB 1.491 42.368 40.800 0.128 0.000 1.150 251 D HN 0.381 nan 8.370 nan 0.000 0.458 252 L N 0.900 122.264 121.223 0.235 0.000 2.017 252 L HA -0.211 4.123 4.340 -0.009 0.000 0.208 252 L C 2.529 179.551 176.870 0.255 0.000 1.073 252 L CA 1.579 56.528 54.840 0.181 0.000 0.745 252 L CB -0.826 41.233 42.059 -0.001 0.000 0.894 252 L HN 0.561 nan 8.230 nan 0.000 0.432 253 T N -1.705 112.940 114.554 0.152 0.000 2.597 253 T HA -0.270 4.074 4.350 -0.009 0.000 0.267 253 T C 1.579 176.388 174.700 0.182 0.000 1.053 253 T CA 1.491 63.663 62.100 0.120 0.000 1.165 253 T CB -0.589 68.321 68.868 0.070 0.000 0.863 253 T HN 0.328 nan 8.240 nan 0.000 0.427 254 E N 0.881 121.195 120.200 0.189 0.000 2.196 254 E HA -0.232 4.112 4.350 -0.009 0.000 0.222 254 E C 1.771 178.457 176.600 0.143 0.000 1.072 254 E CA 1.800 58.281 56.400 0.136 0.000 0.902 254 E CB -0.606 29.156 29.700 0.103 0.000 0.780 254 E HN 0.514 nan 8.360 nan 0.000 0.467 255 F N 1.314 121.309 119.950 0.076 0.000 2.014 255 F HA -0.310 4.212 4.527 -0.009 0.000 0.299 255 F C 3.001 178.828 175.800 0.045 0.000 1.224 255 F CA 2.169 60.224 58.000 0.093 0.000 1.200 255 F CB -1.395 37.694 39.000 0.147 0.000 0.948 255 F HN 0.153 nan 8.300 nan 0.000 0.520 256 Q N -0.463 119.494 119.800 0.262 0.000 2.207 256 Q HA -0.304 4.030 4.340 -0.009 0.000 0.215 256 Q C 1.726 177.760 176.000 0.058 0.000 1.006 256 Q CA 2.599 58.458 55.803 0.094 0.000 0.903 256 Q CB -1.624 27.135 28.738 0.035 0.000 0.947 256 Q HN 0.506 nan 8.270 nan 0.000 0.414 257 T N 1.500 116.093 114.554 0.065 0.000 2.639 257 T HA -0.092 4.253 4.350 -0.009 0.000 0.261 257 T C 1.583 176.297 174.700 0.024 0.000 1.053 257 T CA 1.338 63.454 62.100 0.028 0.000 1.158 257 T CB -0.330 68.556 68.868 0.029 0.000 0.863 257 T HN 0.414 nan 8.240 nan 0.000 0.413 258 N N 0.868 119.587 118.700 0.031 0.000 2.550 258 N HA 0.120 4.854 4.740 -0.009 0.000 0.186 258 N C 1.405 176.942 175.510 0.045 0.000 1.110 258 N CA 0.492 53.556 53.050 0.023 0.000 0.912 258 N CB 0.096 38.576 38.487 -0.012 0.000 0.968 258 N HN 0.347 nan 8.380 nan 0.000 0.448 259 L N 0.269 121.533 121.223 0.068 0.000 2.642 259 L HA 0.168 4.502 4.340 -0.009 0.000 0.233 259 L C 0.405 177.350 176.870 0.126 0.000 1.077 259 L CA 0.117 55.021 54.840 0.106 0.000 0.879 259 L CB 0.759 42.907 42.059 0.149 0.000 1.151 259 L HN -0.099 nan 8.230 nan 0.000 0.495 260 V N -2.470 117.488 119.914 0.073 0.000 2.384 260 V HA 0.425 4.539 4.120 -0.009 0.000 0.287 260 V C -2.193 173.860 176.094 -0.068 0.000 1.020 260 V CA -1.320 61.016 62.300 0.059 0.000 0.850 260 V CB 1.624 33.435 31.823 -0.020 0.000 0.987 260 V HN -0.054 nan 8.190 nan 0.000 0.436 261 P HA 0.256 nan 4.420 nan 0.000 0.230 261 P C -0.851 175.782 177.300 -1.112 0.000 1.168 261 P CA 0.715 63.484 63.100 -0.552 0.000 0.793 261 P CB 0.071 31.530 31.700 -0.402 0.000 0.851 262 Y N -2.007 118.147 120.300 -0.243 0.000 2.504 262 Y HA 0.271 4.815 4.550 -0.010 0.000 0.344 262 Y C -1.572 174.057 175.900 -0.451 0.000 1.023 262 Y CA -2.407 55.494 58.100 -0.331 0.000 1.020 262 Y CB 1.198 39.515 38.460 -0.238 0.000 1.282 262 Y HN -0.266 nan 8.280 nan 0.000 0.454 263 P HA -0.268 nan 4.420 nan 0.000 0.221 263 P C -0.104 177.109 177.300 -0.146 0.000 1.153 263 P CA 1.351 64.380 63.100 -0.119 0.000 0.858 263 P CB 0.183 31.847 31.700 -0.060 0.000 0.783 264 R N 0.511 120.914 120.500 -0.161 0.000 2.504 264 R HA 0.085 4.419 4.340 -0.009 0.000 0.291 264 R C 1.699 177.954 176.300 -0.076 0.000 0.974 264 R CA 0.680 56.760 56.100 -0.033 0.000 1.077 264 R CB -1.397 29.022 30.300 0.198 0.000 0.926 264 R HN 0.138 nan 8.270 nan 0.000 0.407 265 G N 3.533 112.252 108.800 -0.135 0.000 3.241 265 G HA2 -0.183 3.772 3.960 -0.009 0.000 0.199 265 G HA3 -0.183 3.772 3.960 -0.009 0.000 0.199 265 G C 0.295 174.902 174.900 -0.488 0.000 1.210 265 G CA 0.037 44.966 45.100 -0.286 0.000 1.182 265 G HN 0.706 nan 8.290 nan 0.000 0.508 266 H N -0.849 118.042 119.070 -0.299 0.000 3.142 266 H HA -0.180 4.370 4.556 -0.010 0.000 0.292 266 H C -0.361 174.873 175.328 -0.157 0.000 0.927 266 H CA 0.493 56.541 56.048 0.002 0.000 1.334 266 H CB 0.162 30.074 29.762 0.249 0.000 1.179 266 H HN 0.252 nan 8.280 nan 0.000 0.586 267 F N 4.439 124.600 119.950 0.351 0.000 2.311 267 F HA 0.283 4.804 4.527 -0.011 0.000 0.371 267 F C -2.049 173.805 175.800 0.091 0.000 1.083 267 F CA -3.043 55.079 58.000 0.204 0.000 1.113 267 F CB 0.391 39.589 39.000 0.330 0.000 1.349 267 F HN 0.272 nan 8.300 nan 0.000 0.470 268 P HA 0.402 nan 4.420 nan 0.000 0.279 268 P C -0.721 176.631 177.300 0.087 0.000 1.282 268 P CA -0.420 62.753 63.100 0.121 0.000 0.788 268 P CB 1.614 33.411 31.700 0.163 0.000 1.139 269 L N -0.689 120.553 121.223 0.032 0.000 2.346 269 L HA 0.729 5.063 4.340 -0.009 0.000 0.274 269 L C 0.291 177.167 176.870 0.010 0.000 1.007 269 L CA -1.209 53.612 54.840 -0.030 0.000 0.818 269 L CB 1.639 43.625 42.059 -0.123 0.000 1.284 269 L HN 0.283 nan 8.230 nan 0.000 0.424 270 A N 1.506 124.323 122.820 -0.004 0.000 2.310 270 A HA 0.844 5.158 4.320 -0.009 0.000 0.299 270 A C -0.235 177.359 177.584 0.017 0.000 1.147 270 A CA -0.236 51.813 52.037 0.020 0.000 0.818 270 A CB 0.894 19.938 19.000 0.072 0.000 1.096 270 A HN 0.722 nan 8.150 nan 0.000 0.495 271 T N 0.936 115.502 114.554 0.020 0.000 2.916 271 T HA 0.529 4.874 4.350 -0.009 0.000 0.305 271 T C -1.622 173.120 174.700 0.069 0.000 1.119 271 T CA -0.162 61.942 62.100 0.008 0.000 1.008 271 T CB 1.088 69.906 68.868 -0.083 0.000 1.129 271 T HN 0.541 nan 8.240 nan 0.000 0.480 272 Y N 0.508 120.766 120.300 -0.071 0.000 2.536 272 Y HA 0.682 5.226 4.550 -0.009 0.000 0.347 272 Y C 0.521 176.373 175.900 -0.079 0.000 1.000 272 Y CA -0.613 57.445 58.100 -0.069 0.000 1.051 272 Y CB 1.579 40.016 38.460 -0.038 0.000 1.259 272 Y HN 0.734 nan 8.280 nan 0.000 0.468 273 A N 3.316 125.918 122.820 -0.362 0.000 1.922 273 A HA 0.284 4.598 4.320 -0.009 0.000 0.216 273 A C -1.905 175.660 177.584 -0.032 0.000 1.370 273 A CA 0.114 52.037 52.037 -0.191 0.000 0.627 273 A CB -1.399 17.433 19.000 -0.280 0.000 1.060 273 A HN 0.568 nan 8.150 nan 0.000 0.487 274 P HA 0.179 nan 4.420 nan 0.000 0.252 274 P C -0.233 177.197 177.300 0.216 0.000 1.694 274 P CA 0.195 63.350 63.100 0.092 0.000 1.163 274 P CB -0.224 31.524 31.700 0.080 0.000 1.934 275 V N 1.622 121.637 119.914 0.168 0.000 2.838 275 V HA 0.270 4.385 4.120 -0.009 0.000 0.356 275 V C 0.562 176.698 176.094 0.071 0.000 1.302 275 V CA -0.621 61.759 62.300 0.133 0.000 1.495 275 V CB -0.407 31.479 31.823 0.105 0.000 1.505 275 V HN 0.255 nan 8.190 nan 0.000 0.574 276 I N 2.153 122.770 120.570 0.078 0.000 2.577 276 I HA 0.532 4.696 4.170 -0.009 0.000 0.300 276 I C 0.651 176.780 176.117 0.021 0.000 0.990 276 I CA 0.218 61.544 61.300 0.043 0.000 1.283 276 I CB 2.282 40.323 38.000 0.069 0.000 1.411 276 I HN 0.580 nan 8.210 nan 0.000 0.515 277 S N 5.848 121.517 115.700 -0.050 0.000 2.528 277 S HA 0.420 4.884 4.470 -0.009 0.000 0.277 277 S C 0.418 174.926 174.600 -0.153 0.000 1.297 277 S CA -0.624 57.524 58.200 -0.087 0.000 1.052 277 S CB 1.133 64.263 63.200 -0.116 0.000 0.917 277 S HN 0.769 nan 8.310 nan 0.000 0.492 278 A N 2.297 125.109 122.820 -0.014 0.000 3.033 278 A HA 0.344 4.658 4.320 -0.009 0.000 0.250 278 A C 0.979 178.608 177.584 0.075 0.000 1.633 278 A CA -0.386 51.735 52.037 0.140 0.000 1.290 278 A CB -0.733 18.378 19.000 0.185 0.000 1.048 278 A HN 0.970 nan 8.150 nan 0.000 0.648 279 E N -1.062 119.006 120.200 -0.219 0.000 2.628 279 E HA -0.021 4.323 4.350 -0.009 0.000 0.275 279 E C 0.784 177.228 176.600 -0.260 0.000 1.118 279 E CA 0.052 56.385 56.400 -0.112 0.000 1.989 279 E CB -0.122 29.552 29.700 -0.042 0.000 2.738 279 E HN 0.388 nan 8.360 nan 0.000 1.053 280 K N 2.130 122.366 120.400 -0.273 0.000 2.001 280 K HA 0.099 4.413 4.320 -0.009 0.000 0.221 280 K C 0.865 177.277 176.600 -0.314 0.000 0.991 280 K CA 1.220 57.374 56.287 -0.222 0.000 1.047 280 K CB -0.489 31.916 32.500 -0.157 0.000 0.867 280 K HN 0.168 nan 8.250 nan 0.000 0.469 281 A N -0.401 122.246 122.820 -0.288 0.000 2.386 281 A HA 0.268 4.583 4.320 -0.009 0.000 0.246 281 A C -0.981 176.383 177.584 -0.366 0.000 1.089 281 A CA 0.380 52.297 52.037 -0.201 0.000 0.790 281 A CB -0.086 18.861 19.000 -0.089 0.000 1.042 281 A HN 0.517 nan 8.150 nan 0.000 0.497 282 Y N 0.250 120.590 120.300 0.067 0.000 2.347 282 Y HA 0.203 4.747 4.550 -0.010 0.000 0.339 282 Y C 0.338 176.301 175.900 0.106 0.000 1.152 282 Y CA -0.469 57.675 58.100 0.073 0.000 1.321 282 Y CB 1.187 39.672 38.460 0.042 0.000 1.137 282 Y HN 0.965 nan 8.280 nan 0.000 0.486 283 H N 2.016 121.216 119.070 0.216 0.000 3.058 283 H HA 0.115 4.665 4.556 -0.009 0.000 0.266 283 H C 0.978 176.372 175.328 0.111 0.000 1.135 283 H CA 0.676 56.796 56.048 0.120 0.000 1.174 283 H CB 0.626 30.434 29.762 0.077 0.000 1.581 283 H HN 0.828 nan 8.280 nan 0.000 0.553 284 E N 0.833 121.226 120.200 0.321 0.000 2.755 284 E HA -0.315 4.030 4.350 -0.009 0.000 0.241 284 E C 0.577 177.284 176.600 0.179 0.000 0.977 284 E CA 1.834 58.365 56.400 0.219 0.000 1.398 284 E CB -0.551 29.219 29.700 0.118 0.000 1.343 284 E HN 0.352 nan 8.360 nan 0.000 0.482 285 Q N 0.628 120.492 119.800 0.106 0.000 2.504 285 Q HA -0.026 4.309 4.340 -0.009 0.000 0.263 285 Q C -0.681 175.418 176.000 0.165 0.000 1.343 285 Q CA 0.497 56.343 55.803 0.071 0.000 0.924 285 Q CB -0.189 28.541 28.738 -0.014 0.000 1.551 285 Q HN 0.134 nan 8.270 nan 0.000 0.520 286 L N 2.498 123.823 121.223 0.170 0.000 2.599 286 L HA 0.128 4.462 4.340 -0.009 0.000 0.241 286 L C 0.096 177.023 176.870 0.094 0.000 1.207 286 L CA -0.359 54.586 54.840 0.175 0.000 0.987 286 L CB 0.367 42.499 42.059 0.123 0.000 1.318 286 L HN 0.376 nan 8.230 nan 0.000 0.458 287 S N 0.601 116.351 115.700 0.084 0.000 2.536 287 S HA -0.061 4.404 4.470 -0.009 0.000 0.294 287 S C 1.696 176.329 174.600 0.056 0.000 1.289 287 S CA 0.181 58.414 58.200 0.055 0.000 1.035 287 S CB 0.294 63.520 63.200 0.043 0.000 0.783 287 S HN 0.353 nan 8.310 nan 0.000 0.497 288 V N 3.762 123.712 119.914 0.060 0.000 2.230 288 V HA -0.398 3.716 4.120 -0.009 0.000 0.256 288 V C 3.068 179.215 176.094 0.088 0.000 1.064 288 V CA 2.994 65.353 62.300 0.100 0.000 1.050 288 V CB -2.076 29.807 31.823 0.100 0.000 0.666 288 V HN 1.224 nan 8.190 nan 0.000 0.457 289 A N -0.885 121.970 122.820 0.058 0.000 2.082 289 A HA -0.367 3.948 4.320 -0.009 0.000 0.224 289 A C 1.995 179.606 177.584 0.045 0.000 1.179 289 A CA 2.748 54.810 52.037 0.043 0.000 0.670 289 A CB -0.536 18.478 19.000 0.023 0.000 0.817 289 A HN 0.747 nan 8.150 nan 0.000 0.475 290 E N -0.488 119.739 120.200 0.044 0.000 2.065 290 E HA 0.050 4.394 4.350 -0.009 0.000 0.191 290 E C 1.973 178.587 176.600 0.024 0.000 0.960 290 E CA 0.843 57.260 56.400 0.027 0.000 0.824 290 E CB -0.525 29.183 29.700 0.013 0.000 0.793 290 E HN 0.789 nan 8.360 nan 0.000 0.459 291 I N -0.543 120.036 120.570 0.016 0.000 2.502 291 I HA -0.214 3.950 4.170 -0.009 0.000 0.258 291 I C 1.504 177.600 176.117 -0.035 0.000 1.172 291 I CA 1.449 62.733 61.300 -0.026 0.000 1.430 291 I CB -0.476 37.488 38.000 -0.061 0.000 1.086 291 I HN -0.059 nan 8.210 nan 0.000 0.440 292 T N 0.959 115.537 114.554 0.041 0.000 2.978 292 T HA -0.051 4.293 4.350 -0.009 0.000 0.262 292 T C 1.731 176.553 174.700 0.204 0.000 1.063 292 T CA 1.320 63.486 62.100 0.110 0.000 1.140 292 T CB -0.347 68.660 68.868 0.231 0.000 0.886 292 T HN 0.422 nan 8.240 nan 0.000 0.470 293 N N 1.797 120.588 118.700 0.151 0.000 2.354 293 N HA 0.071 4.805 4.740 -0.009 0.000 0.179 293 N C 1.661 177.266 175.510 0.159 0.000 1.021 293 N CA 0.909 54.065 53.050 0.177 0.000 0.887 293 N CB -0.275 38.262 38.487 0.084 0.000 0.974 293 N HN 0.325 nan 8.380 nan 0.000 0.437 294 A N -0.955 121.909 122.820 0.073 0.000 2.239 294 A HA 0.043 4.358 4.320 -0.009 0.000 0.209 294 A C 2.159 179.739 177.584 -0.005 0.000 1.171 294 A CA 0.388 52.442 52.037 0.028 0.000 0.768 294 A CB -0.758 18.239 19.000 -0.005 0.000 0.790 294 A HN 0.492 nan 8.150 nan 0.000 0.478 295 C N -2.393 116.889 119.300 -0.030 0.000 2.518 295 C HA 0.186 4.641 4.460 -0.009 0.000 0.283 295 C C 1.960 176.792 174.990 -0.263 0.000 1.351 295 C CA 0.241 59.133 59.018 -0.211 0.000 1.745 295 C CB -1.228 26.268 27.740 -0.407 0.000 2.107 295 C HN 0.702 nan 8.230 nan 0.000 0.502 296 F N 2.117 122.080 119.950 0.022 0.000 2.710 296 F HA 0.055 4.576 4.527 -0.009 0.000 0.298 296 F C 1.222 177.051 175.800 0.047 0.000 1.137 296 F CA 0.203 58.232 58.000 0.048 0.000 1.444 296 F CB -0.506 38.496 39.000 0.004 0.000 1.111 296 F HN 0.352 nan 8.300 nan 0.000 0.580 297 E N 3.617 123.914 120.200 0.161 0.000 2.324 297 E HA 0.024 4.368 4.350 -0.009 0.000 0.271 297 E C -1.908 174.725 176.600 0.055 0.000 1.028 297 E CA -1.654 54.803 56.400 0.095 0.000 0.890 297 E CB 0.369 30.105 29.700 0.060 0.000 1.004 297 E HN 0.071 nan 8.360 nan 0.000 0.431 298 P HA -0.213 nan 4.420 nan 0.000 0.222 298 P C 0.482 177.776 177.300 -0.010 0.000 1.142 298 P CA 1.143 64.246 63.100 0.006 0.000 0.788 298 P CB 0.157 31.856 31.700 -0.002 0.000 0.767 299 A N -0.176 122.644 122.820 0.001 0.000 2.840 299 A HA 0.203 4.518 4.320 -0.009 0.000 0.269 299 A C 0.602 178.184 177.584 -0.003 0.000 1.439 299 A CA -0.064 51.971 52.037 -0.003 0.000 1.083 299 A CB -1.564 17.438 19.000 0.003 0.000 1.019 299 A HN 0.184 nan 8.150 nan 0.000 0.607 300 N N -0.223 118.470 118.700 -0.011 0.000 2.471 300 N HA 0.014 4.748 4.740 -0.009 0.000 0.253 300 N C 0.177 175.676 175.510 -0.018 0.000 1.451 300 N CA 0.167 53.214 53.050 -0.006 0.000 1.068 300 N CB 0.156 38.643 38.487 -0.000 0.000 1.396 300 N HN 0.515 nan 8.380 nan 0.000 0.524 301 Q N 0.151 119.930 119.800 -0.035 0.000 2.135 301 Q HA 0.332 4.667 4.340 -0.009 0.000 0.231 301 Q C -0.118 175.847 176.000 -0.058 0.000 0.817 301 Q CA -0.368 55.404 55.803 -0.051 0.000 1.073 301 Q CB 0.113 28.805 28.738 -0.077 0.000 1.176 301 Q HN 0.227 nan 8.270 nan 0.000 0.478 302 M N 0.403 119.975 119.600 -0.048 0.000 2.210 302 M HA -0.192 4.282 4.480 -0.009 0.000 0.198 302 M C -0.935 175.298 176.300 -0.111 0.000 0.319 302 M CA 0.413 55.677 55.300 -0.060 0.000 0.399 302 M CB -1.529 31.062 32.600 -0.015 0.000 1.227 302 M HN 0.302 nan 8.290 nan 0.000 0.931 303 V N 0.067 119.896 119.914 -0.142 0.000 2.859 303 V HA 0.200 4.314 4.120 -0.009 0.000 0.276 303 V C -0.282 175.690 176.094 -0.204 0.000 1.496 303 V CA -0.804 61.362 62.300 -0.223 0.000 0.929 303 V CB 2.240 33.902 31.823 -0.268 0.000 1.147 303 V HN 0.375 nan 8.190 nan 0.000 0.449 304 K N 4.295 124.564 120.400 -0.218 0.000 3.322 304 K HA 0.226 4.541 4.320 -0.009 0.000 0.291 304 K C 0.304 176.798 176.600 -0.177 0.000 1.131 304 K CA 0.576 56.769 56.287 -0.157 0.000 1.185 304 K CB -0.584 31.844 32.500 -0.119 0.000 1.338 304 K HN 0.631 nan 8.250 nan 0.000 0.380 305 C N 2.195 121.372 119.300 -0.205 0.000 2.557 305 C HA 0.235 4.689 4.460 -0.009 0.000 0.281 305 C C -0.750 174.132 174.990 -0.180 0.000 1.490 305 C CA -0.940 57.949 59.018 -0.215 0.000 1.771 305 C CB -1.307 26.250 27.740 -0.304 0.000 2.887 305 C HN 0.606 nan 8.230 nan 0.000 0.527 306 D N 3.036 123.361 120.400 -0.125 0.000 3.046 306 D HA -0.100 4.534 4.640 -0.009 0.000 0.213 306 D C -2.074 174.159 176.300 -0.112 0.000 1.074 306 D CA 0.184 54.128 54.000 -0.093 0.000 0.785 306 D CB 0.217 40.986 40.800 -0.052 0.000 1.160 306 D HN 0.292 nan 8.370 nan 0.000 0.524 307 P HA -0.054 nan 4.420 nan 0.000 0.233 307 P C 0.889 178.136 177.300 -0.088 0.000 1.576 307 P CA 0.121 63.119 63.100 -0.170 0.000 0.962 307 P CB -0.348 31.276 31.700 -0.127 0.000 1.859 308 R N 1.725 122.199 120.500 -0.042 0.000 2.355 308 R HA -0.181 4.153 4.340 -0.009 0.000 0.219 308 R C 1.112 177.520 176.300 0.181 0.000 1.107 308 R CA 1.621 57.764 56.100 0.072 0.000 1.021 308 R CB -0.153 30.218 30.300 0.118 0.000 0.852 308 R HN 0.503 nan 8.270 nan 0.000 0.475 309 H N -6.073 112.954 119.070 -0.072 0.000 1.811 309 H HA -0.052 4.498 4.556 -0.010 0.000 0.116 309 H C 0.315 175.589 175.328 -0.091 0.000 0.940 309 H CA 0.146 56.157 56.048 -0.061 0.000 0.424 309 H CB -1.091 28.646 29.762 -0.042 0.000 0.324 309 H HN 0.113 nan 8.280 nan 0.000 0.220 310 G N 4.091 112.330 108.800 -0.935 0.000 2.138 310 G HA2 0.167 4.121 3.960 -0.009 0.000 0.263 310 G HA3 0.167 4.121 3.960 -0.009 0.000 0.263 310 G C -0.191 174.437 174.900 -0.454 0.000 1.103 310 G CA 0.006 44.654 45.100 -0.753 0.000 1.014 310 G HN 0.382 nan 8.290 nan 0.000 0.418 311 K N 2.395 122.609 120.400 -0.311 0.000 2.322 311 K HA 0.152 4.466 4.320 -0.009 0.000 0.283 311 K C -0.261 176.179 176.600 -0.267 0.000 1.042 311 K CA -0.232 55.923 56.287 -0.220 0.000 0.958 311 K CB 0.830 33.250 32.500 -0.134 0.000 0.984 311 K HN 0.525 nan 8.250 nan 0.000 0.473 312 Y N 2.208 122.259 120.300 -0.415 0.000 2.511 312 Y HA -0.107 4.437 4.550 -0.009 0.000 0.347 312 Y C 1.533 177.285 175.900 -0.246 0.000 1.257 312 Y CA 0.470 58.321 58.100 -0.415 0.000 1.469 312 Y CB 0.469 38.461 38.460 -0.780 0.000 1.353 312 Y HN 0.560 nan 8.280 nan 0.000 0.617 313 M N 0.057 119.706 119.600 0.080 0.000 2.241 313 M HA 0.731 5.205 4.480 -0.009 0.000 0.374 313 M C -0.553 175.871 176.300 0.206 0.000 0.922 313 M CA -0.163 55.185 55.300 0.081 0.000 1.031 313 M CB 1.012 33.695 32.600 0.139 0.000 1.864 313 M HN 0.447 nan 8.290 nan 0.000 0.636 314 A N 0.947 123.898 122.820 0.218 0.000 2.319 314 A HA 0.537 4.851 4.320 -0.009 0.000 0.298 314 A C -1.223 176.414 177.584 0.088 0.000 1.003 314 A CA -0.843 51.284 52.037 0.150 0.000 0.901 314 A CB -0.139 18.956 19.000 0.160 0.000 1.042 314 A HN 0.469 nan 8.150 nan 0.000 0.352 315 C N 0.766 120.032 119.300 -0.057 0.000 2.563 315 C HA 0.768 5.223 4.460 -0.009 0.000 0.314 315 C C 0.465 175.403 174.990 -0.087 0.000 1.199 315 C CA -0.723 58.233 59.018 -0.104 0.000 1.564 315 C CB 0.976 28.531 27.740 -0.309 0.000 2.173 315 C HN 1.262 nan 8.230 nan 0.000 0.485 316 C N 4.445 123.727 119.300 -0.029 0.000 2.357 316 C HA 0.515 4.970 4.460 -0.009 0.000 0.300 316 C C 0.005 175.002 174.990 0.011 0.000 1.074 316 C CA -0.394 58.597 59.018 -0.044 0.000 1.566 316 C CB -1.970 25.675 27.740 -0.158 0.000 1.791 316 C HN 0.891 nan 8.230 nan 0.000 0.415 317 L N 5.975 127.268 121.223 0.117 0.000 2.536 317 L HA 0.214 4.549 4.340 -0.009 0.000 0.282 317 L C 0.101 177.113 176.870 0.236 0.000 1.147 317 L CA 0.427 55.384 54.840 0.196 0.000 0.936 317 L CB 0.093 42.447 42.059 0.492 0.000 1.279 317 L HN 0.533 nan 8.230 nan 0.000 0.461 318 L N 4.323 125.593 121.223 0.078 0.000 2.283 318 L HA 0.295 4.630 4.340 -0.009 0.000 0.287 318 L C -0.425 176.474 176.870 0.048 0.000 1.073 318 L CA -0.316 54.587 54.840 0.105 0.000 0.822 318 L CB 0.116 42.220 42.059 0.076 0.000 1.186 318 L HN 0.356 nan 8.230 nan 0.000 0.436 319 Y N 3.186 123.464 120.300 -0.037 0.000 2.453 319 Y HA 0.692 5.236 4.550 -0.009 0.000 0.326 319 Y C 0.242 176.105 175.900 -0.063 0.000 1.186 319 Y CA -0.968 57.095 58.100 -0.062 0.000 1.200 319 Y CB 1.598 40.024 38.460 -0.057 0.000 1.247 319 Y HN 0.498 nan 8.280 nan 0.000 0.482 320 R N 0.274 120.819 120.500 0.074 0.000 2.604 320 R HA 0.759 5.094 4.340 -0.009 0.000 0.270 320 R C -0.479 175.810 176.300 -0.019 0.000 1.052 320 R CA -0.510 55.595 56.100 0.009 0.000 0.902 320 R CB 1.731 32.039 30.300 0.012 0.000 1.233 320 R HN 0.993 nan 8.270 nan 0.000 0.455 321 G N 1.397 110.150 108.800 -0.078 0.000 2.500 321 G HA2 -0.150 3.804 3.960 -0.009 0.000 0.209 321 G HA3 -0.150 3.804 3.960 -0.009 0.000 0.209 321 G C -1.519 173.253 174.900 -0.214 0.000 1.283 321 G CA -0.385 44.645 45.100 -0.117 0.000 0.960 321 G HN 0.664 nan 8.290 nan 0.000 0.528 322 D N 1.136 121.428 120.400 -0.181 0.000 2.383 322 D HA 0.434 5.068 4.640 -0.009 0.000 0.245 322 D C -0.024 176.208 176.300 -0.112 0.000 1.263 322 D CA 0.528 54.412 54.000 -0.194 0.000 0.936 322 D CB 1.088 41.806 40.800 -0.138 0.000 1.053 322 D HN 0.481 nan 8.370 nan 0.000 0.507 323 V N 2.728 122.567 119.914 -0.126 0.000 2.569 323 V HA 0.162 4.277 4.120 -0.009 0.000 0.301 323 V C 0.235 176.263 176.094 -0.110 0.000 1.044 323 V CA -0.963 61.285 62.300 -0.088 0.000 0.874 323 V CB 2.402 34.190 31.823 -0.059 0.000 1.002 323 V HN 0.120 nan 8.190 nan 0.000 0.424 324 V N 7.500 127.357 119.914 -0.094 0.000 2.408 324 V HA 0.189 4.303 4.120 -0.009 0.000 0.267 324 V C -1.285 174.740 176.094 -0.114 0.000 1.047 324 V CA -1.171 61.077 62.300 -0.087 0.000 0.937 324 V CB 1.513 33.297 31.823 -0.064 0.000 0.999 324 V HN 0.737 nan 8.190 nan 0.000 0.472 325 P HA -0.210 nan 4.420 nan 0.000 0.218 325 P C 1.708 178.932 177.300 -0.125 0.000 1.147 325 P CA 1.199 64.221 63.100 -0.131 0.000 0.827 325 P CB 0.232 31.876 31.700 -0.093 0.000 0.778 326 K N -0.333 120.010 120.400 -0.096 0.000 2.062 326 K HA -0.135 4.180 4.320 -0.009 0.000 0.205 326 K C 1.485 178.028 176.600 -0.095 0.000 1.051 326 K CA 1.379 57.614 56.287 -0.086 0.000 0.941 326 K CB -0.628 31.834 32.500 -0.064 0.000 0.719 326 K HN 0.015 nan 8.250 nan 0.000 0.440 327 D N 0.652 120.997 120.400 -0.092 0.000 2.149 327 D HA -0.164 4.471 4.640 -0.009 0.000 0.194 327 D C 1.938 178.172 176.300 -0.110 0.000 1.001 327 D CA 1.302 55.252 54.000 -0.083 0.000 0.849 327 D CB -0.092 40.666 40.800 -0.069 0.000 0.939 327 D HN 0.063 nan 8.370 nan 0.000 0.449 328 V N 0.684 120.489 119.914 -0.181 0.000 2.273 328 V HA -0.108 4.007 4.120 -0.009 0.000 0.242 328 V C 1.572 177.554 176.094 -0.187 0.000 1.035 328 V CA 0.913 63.062 62.300 -0.252 0.000 1.013 328 V CB -0.570 30.986 31.823 -0.445 0.000 0.652 328 V HN 0.153 nan 8.190 nan 0.000 0.452 329 N N 0.584 119.183 118.700 -0.168 0.000 3.085 329 N HA 0.185 4.919 4.740 -0.009 0.000 0.313 329 N C 0.393 175.826 175.510 -0.129 0.000 1.277 329 N CA 0.851 53.814 53.050 -0.145 0.000 1.150 329 N CB 0.532 38.948 38.487 -0.117 0.000 1.437 329 N HN 0.582 nan 8.380 nan 0.000 0.558 330 A N -0.682 122.057 122.820 -0.134 0.000 1.428 330 A HA 0.205 4.519 4.320 -0.009 0.000 0.209 330 A C 1.618 179.134 177.584 -0.112 0.000 1.887 330 A CA 0.587 52.557 52.037 -0.112 0.000 1.545 330 A CB -0.895 18.054 19.000 -0.085 0.000 1.456 330 A HN 0.253 nan 8.150 nan 0.000 0.330 331 A N 0.340 123.105 122.820 -0.093 0.000 1.972 331 A HA 0.051 4.366 4.320 -0.009 0.000 0.219 331 A C 1.920 179.441 177.584 -0.105 0.000 1.169 331 A CA 1.742 53.744 52.037 -0.058 0.000 0.635 331 A CB -0.624 18.380 19.000 0.005 0.000 0.810 331 A HN 0.543 nan 8.150 nan 0.000 0.446 332 I N -0.840 119.623 120.570 -0.179 0.000 2.406 332 I HA -0.151 4.013 4.170 -0.009 0.000 0.249 332 I C 2.916 178.777 176.117 -0.426 0.000 1.122 332 I CA 0.727 61.802 61.300 -0.374 0.000 1.431 332 I CB -0.249 37.464 38.000 -0.478 0.000 1.087 332 I HN 0.352 nan 8.210 nan 0.000 0.424 333 A N 0.137 122.783 122.820 -0.290 0.000 1.883 333 A HA -0.265 4.050 4.320 -0.009 0.000 0.217 333 A C 2.407 179.869 177.584 -0.202 0.000 1.186 333 A CA 2.600 54.493 52.037 -0.239 0.000 0.624 333 A CB -1.188 17.711 19.000 -0.168 0.000 0.822 333 A HN 0.341 nan 8.150 nan 0.000 0.444 334 T N -0.158 114.299 114.554 -0.162 0.000 2.699 334 T HA -0.145 4.199 4.350 -0.009 0.000 0.268 334 T C 1.787 176.397 174.700 -0.149 0.000 1.036 334 T CA 1.697 63.722 62.100 -0.126 0.000 1.147 334 T CB -0.436 68.377 68.868 -0.091 0.000 0.862 334 T HN 0.301 nan 8.240 nan 0.000 0.446 335 I N 0.957 121.403 120.570 -0.207 0.000 2.163 335 I HA -0.054 4.111 4.170 -0.009 0.000 0.240 335 I C 2.429 178.419 176.117 -0.212 0.000 1.081 335 I CA 1.303 62.452 61.300 -0.251 0.000 1.353 335 I CB -1.499 36.281 38.000 -0.367 0.000 1.054 335 I HN 0.206 nan 8.210 nan 0.000 0.407 336 K N 1.461 121.693 120.400 -0.281 0.000 2.374 336 K HA -0.183 4.132 4.320 -0.009 0.000 0.202 336 K C 1.148 177.679 176.600 -0.116 0.000 1.044 336 K CA 1.675 57.831 56.287 -0.217 0.000 0.933 336 K CB -0.539 31.776 32.500 -0.308 0.000 0.745 336 K HN 0.569 nan 8.250 nan 0.000 0.474 337 T N -3.714 110.773 114.554 -0.112 0.000 3.266 337 T HA 0.318 4.662 4.350 -0.009 0.000 0.278 337 T C 0.911 175.576 174.700 -0.058 0.000 1.010 337 T CA -0.634 61.422 62.100 -0.073 0.000 0.909 337 T CB 0.336 69.158 68.868 -0.076 0.000 1.122 337 T HN 0.035 nan 8.240 nan 0.000 0.536 338 K N 0.582 120.946 120.400 -0.061 0.000 2.361 338 K HA 0.191 4.505 4.320 -0.009 0.000 0.194 338 K C 1.236 177.819 176.600 -0.028 0.000 1.032 338 K CA -0.407 55.848 56.287 -0.054 0.000 1.048 338 K CB 0.140 32.590 32.500 -0.084 0.000 0.842 338 K HN -0.028 nan 8.250 nan 0.000 0.526 339 R N -1.144 119.351 120.500 -0.009 0.000 3.297 339 R HA -0.225 4.109 4.340 -0.009 0.000 0.236 339 R C 1.273 177.579 176.300 0.011 0.000 0.828 339 R CA 2.539 58.646 56.100 0.012 0.000 1.802 339 R CB -2.492 27.811 30.300 0.005 0.000 1.548 339 R HN 0.247 nan 8.270 nan 0.000 0.579 340 T N 0.923 115.476 114.554 -0.002 0.000 3.139 340 T HA 0.040 4.384 4.350 -0.009 0.000 0.267 340 T C 1.519 176.220 174.700 0.001 0.000 1.164 340 T CA 1.204 63.305 62.100 0.002 0.000 1.075 340 T CB -0.127 68.742 68.868 0.000 0.000 0.904 340 T HN 0.431 nan 8.240 nan 0.000 0.540 341 I N 0.716 121.278 120.570 -0.013 0.000 3.941 341 I HA 0.194 4.359 4.170 -0.009 0.000 0.335 341 I C 0.591 176.683 176.117 -0.041 0.000 1.402 341 I CA -0.397 60.876 61.300 -0.045 0.000 1.112 341 I CB -0.104 37.794 38.000 -0.170 0.000 1.043 341 I HN 0.113 nan 8.210 nan 0.000 0.395 342 Q N 1.846 121.657 119.800 0.019 0.000 3.744 342 Q HA -0.208 4.126 4.340 -0.009 0.000 0.369 342 Q C -1.251 174.755 176.000 0.010 0.000 1.252 342 Q CA 0.799 56.630 55.803 0.046 0.000 1.059 342 Q CB 0.081 28.831 28.738 0.020 0.000 1.213 342 Q HN 0.386 nan 8.270 nan 0.000 0.540 343 F N 2.569 122.511 119.950 -0.014 0.000 2.380 343 F HA 0.324 4.846 4.527 -0.009 0.000 0.321 343 F C 0.599 176.309 175.800 -0.150 0.000 1.103 343 F CA -0.713 57.261 58.000 -0.044 0.000 1.067 343 F CB 0.880 39.853 39.000 -0.046 0.000 1.265 343 F HN 0.268 nan 8.300 nan 0.000 0.517 344 V N 1.672 121.534 119.914 -0.087 0.000 3.332 344 V HA -0.145 3.969 4.120 -0.009 0.000 0.305 344 V C 0.955 176.830 176.094 -0.365 0.000 1.114 344 V CA 0.160 62.218 62.300 -0.403 0.000 1.194 344 V CB 0.352 31.551 31.823 -1.040 0.000 1.027 344 V HN 0.766 nan 8.190 nan 0.000 0.492 345 D N 1.393 121.567 120.400 -0.376 0.000 2.087 345 D HA -0.103 4.531 4.640 -0.009 0.000 0.201 345 D C 1.911 178.154 176.300 -0.094 0.000 0.980 345 D CA 1.536 55.448 54.000 -0.146 0.000 0.849 345 D CB -0.105 40.692 40.800 -0.004 0.000 1.001 345 D HN 0.875 nan 8.370 nan 0.000 0.452 346 W N 0.882 122.246 121.300 0.106 0.000 2.831 346 W HA 0.005 4.659 4.660 -0.010 0.000 0.260 346 W C 0.073 176.648 176.519 0.094 0.000 1.261 346 W CA -0.441 56.964 57.345 0.100 0.000 1.291 346 W CB -1.296 28.239 29.460 0.125 0.000 1.137 346 W HN -0.053 nan 8.180 nan 0.000 0.661 347 C N 4.054 123.353 119.300 -0.002 0.000 2.356 347 C HA 0.308 4.763 4.460 -0.009 0.000 0.324 347 C C -0.262 174.719 174.990 -0.015 0.000 1.167 347 C CA -1.981 57.059 59.018 0.036 0.000 1.420 347 C CB 0.551 28.171 27.740 -0.200 0.000 2.036 347 C HN -0.047 nan 8.230 nan 0.000 0.435 348 P HA 0.003 nan 4.420 nan 0.000 0.208 348 P C 0.351 177.603 177.300 -0.079 0.000 1.200 348 P CA 1.735 64.825 63.100 -0.016 0.000 0.924 348 P CB -0.127 31.580 31.700 0.012 0.000 0.774 349 T N -3.259 111.263 114.554 -0.053 0.000 2.809 349 T HA 0.695 5.039 4.350 -0.009 0.000 0.284 349 T C 0.089 174.773 174.700 -0.026 0.000 0.992 349 T CA -0.655 61.400 62.100 -0.075 0.000 0.957 349 T CB 1.374 70.219 68.868 -0.038 0.000 0.942 349 T HN 0.183 nan 8.240 nan 0.000 0.439 350 G N 2.411 111.169 108.800 -0.070 0.000 4.713 350 G HA2 0.558 4.512 3.960 -0.009 0.000 0.318 350 G HA3 0.558 4.512 3.960 -0.009 0.000 0.318 350 G C -1.020 173.819 174.900 -0.101 0.000 1.435 350 G CA -0.572 44.517 45.100 -0.019 0.000 0.965 350 G HN 0.655 nan 8.290 nan 0.000 0.542 351 F N 1.349 121.280 119.950 -0.033 0.000 2.902 351 F HA 0.387 4.909 4.527 -0.009 0.000 0.368 351 F C 0.121 175.923 175.800 0.003 0.000 1.202 351 F CA -0.992 57.014 58.000 0.009 0.000 1.109 351 F CB 2.182 41.155 39.000 -0.044 0.000 1.418 351 F HN -0.051 nan 8.300 nan 0.000 0.527 352 K N 3.922 124.392 120.400 0.117 0.000 2.250 352 K HA 0.342 4.656 4.320 -0.009 0.000 0.285 352 K C -0.776 175.875 176.600 0.085 0.000 1.097 352 K CA -0.137 56.183 56.287 0.056 0.000 0.913 352 K CB 0.822 33.304 32.500 -0.031 0.000 1.179 352 K HN 0.337 nan 8.250 nan 0.000 0.462 353 V N 3.581 123.546 119.914 0.084 0.000 2.372 353 V HA 0.252 4.367 4.120 -0.009 0.000 0.261 353 V C 0.852 176.962 176.094 0.027 0.000 1.055 353 V CA -0.621 61.721 62.300 0.070 0.000 0.930 353 V CB 0.982 32.798 31.823 -0.011 0.000 1.031 353 V HN 0.745 nan 8.190 nan 0.000 0.479 354 G N 5.923 114.766 108.800 0.072 0.000 2.384 354 G HA2 0.682 4.636 3.960 -0.009 0.000 0.316 354 G HA3 0.682 4.636 3.960 -0.009 0.000 0.316 354 G C -0.709 174.242 174.900 0.086 0.000 1.160 354 G CA -0.432 44.699 45.100 0.051 0.000 0.936 354 G HN 0.622 nan 8.290 nan 0.000 0.455 355 I N 2.874 123.459 120.570 0.025 0.000 2.378 355 I HA 0.305 4.469 4.170 -0.009 0.000 0.291 355 I C -0.657 175.457 176.117 -0.006 0.000 0.992 355 I CA -0.948 60.356 61.300 0.007 0.000 1.154 355 I CB 1.808 39.775 38.000 -0.055 0.000 1.315 355 I HN 0.321 nan 8.210 nan 0.000 0.448 356 N N 3.880 122.570 118.700 -0.017 0.000 2.525 356 N HA 0.324 5.058 4.740 -0.009 0.000 0.288 356 N C -0.037 175.418 175.510 -0.091 0.000 1.242 356 N CA -0.496 52.498 53.050 -0.094 0.000 0.905 356 N CB 1.769 40.184 38.487 -0.119 0.000 1.258 356 N HN 0.480 nan 8.380 nan 0.000 0.551 357 Y N 0.722 120.850 120.300 -0.287 0.000 2.296 357 Y HA 0.141 4.685 4.550 -0.010 0.000 0.271 357 Y C 0.639 176.468 175.900 -0.119 0.000 1.102 357 Y CA 0.407 58.400 58.100 -0.178 0.000 1.147 357 Y CB -0.142 38.218 38.460 -0.167 0.000 1.070 357 Y HN 0.565 nan 8.280 nan 0.000 0.495 358 E N 3.420 123.725 120.200 0.176 0.000 2.820 358 E HA -0.057 4.287 4.350 -0.009 0.000 0.251 358 E C -2.374 174.280 176.600 0.090 0.000 0.944 358 E CA -1.386 55.147 56.400 0.223 0.000 0.955 358 E CB 0.251 30.169 29.700 0.364 0.000 0.904 358 E HN 0.098 nan 8.360 nan 0.000 0.513 359 P HA 0.060 nan 4.420 nan 0.000 0.272 359 P C -2.495 174.856 177.300 0.084 0.000 1.254 359 P CA -1.034 62.093 63.100 0.046 0.000 0.795 359 P CB -0.355 31.368 31.700 0.037 0.000 1.022 360 P HA 0.102 nan 4.420 nan 0.000 0.274 360 P C -0.572 176.789 177.300 0.102 0.000 1.264 360 P CA 0.432 63.607 63.100 0.125 0.000 0.795 360 P CB 0.067 31.877 31.700 0.184 0.000 1.064 361 T N -0.609 113.997 114.554 0.088 0.000 3.187 361 T HA 0.287 4.632 4.350 -0.009 0.000 0.328 361 T C -0.383 174.344 174.700 0.044 0.000 0.951 361 T CA -0.432 61.707 62.100 0.065 0.000 1.049 361 T CB 0.267 69.169 68.868 0.057 0.000 1.015 361 T HN 0.007 nan 8.240 nan 0.000 0.461 362 V N 3.149 123.090 119.914 0.045 0.000 2.732 362 V HA 0.247 4.361 4.120 -0.009 0.000 0.297 362 V C 0.909 177.019 176.094 0.027 0.000 1.060 362 V CA -0.703 61.614 62.300 0.030 0.000 1.038 362 V CB 1.363 33.213 31.823 0.044 0.000 1.003 362 V HN 0.678 nan 8.190 nan 0.000 0.481 363 V N 6.931 126.853 119.914 0.013 0.000 2.720 363 V HA -0.012 4.102 4.120 -0.009 0.000 0.307 363 V C -0.897 175.215 176.094 0.031 0.000 1.071 363 V CA -0.357 61.955 62.300 0.020 0.000 1.199 363 V CB 0.317 32.146 31.823 0.009 0.000 0.900 363 V HN 0.881 nan 8.190 nan 0.000 0.494 364 P HA -0.139 nan 4.420 nan 0.000 0.220 364 P C 0.837 178.159 177.300 0.037 0.000 1.155 364 P CA 1.880 65.003 63.100 0.038 0.000 0.880 364 P CB 0.171 31.894 31.700 0.038 0.000 0.790 365 G N -2.661 106.160 108.800 0.035 0.000 5.252 365 G HA2 0.393 4.348 3.960 -0.009 0.000 0.214 365 G HA3 0.393 4.348 3.960 -0.009 0.000 0.214 365 G C 0.676 175.594 174.900 0.030 0.000 0.817 365 G CA 0.217 45.337 45.100 0.035 0.000 0.715 365 G HN 0.353 nan 8.290 nan 0.000 0.480 366 G N 0.465 109.281 108.800 0.026 0.000 2.620 366 G HA2 0.301 4.256 3.960 -0.009 0.000 0.200 366 G HA3 0.301 4.256 3.960 -0.009 0.000 0.200 366 G C 0.462 175.373 174.900 0.020 0.000 1.710 366 G CA 0.987 46.098 45.100 0.019 0.000 0.919 366 G HN 0.182 nan 8.290 nan 0.000 0.455 367 D N -0.700 119.710 120.400 0.017 0.000 2.557 367 D HA 0.097 4.732 4.640 -0.009 0.000 0.317 367 D C 0.022 176.333 176.300 0.019 0.000 1.403 367 D CA -0.105 53.904 54.000 0.016 0.000 0.886 367 D CB 0.479 41.283 40.800 0.006 0.000 1.363 367 D HN 0.184 nan 8.370 nan 0.000 0.458 368 L N 1.014 122.251 121.223 0.022 0.000 2.290 368 L HA 0.575 4.910 4.340 -0.009 0.000 0.284 368 L C 1.881 178.795 176.870 0.074 0.000 1.078 368 L CA -0.649 54.208 54.840 0.029 0.000 0.815 368 L CB 1.075 43.135 42.059 0.001 0.000 1.162 368 L HN -0.196 nan 8.230 nan 0.000 0.435 369 A N 3.708 126.589 122.820 0.103 0.000 1.891 369 A HA -0.260 4.055 4.320 -0.009 0.000 0.221 369 A C 1.180 178.871 177.584 0.179 0.000 1.394 369 A CA 2.332 54.483 52.037 0.191 0.000 0.730 369 A CB -0.401 18.723 19.000 0.205 0.000 0.845 369 A HN 0.934 nan 8.150 nan 0.000 0.471 370 K N -2.750 117.733 120.400 0.139 0.000 2.200 370 K HA -0.019 4.295 4.320 -0.009 0.000 0.983 370 K C -0.866 175.788 176.600 0.089 0.000 0.818 370 K CA 0.755 57.103 56.287 0.102 0.000 1.005 370 K CB -2.040 30.507 32.500 0.077 0.000 3.207 370 K HN 0.588 nan 8.250 nan 0.000 0.189 371 V N 3.215 123.188 119.914 0.099 0.000 3.463 371 V HA 0.422 4.536 4.120 -0.009 0.000 0.302 371 V C 1.108 177.234 176.094 0.054 0.000 1.097 371 V CA -0.422 61.924 62.300 0.076 0.000 1.003 371 V CB 1.631 33.505 31.823 0.085 0.000 1.229 371 V HN 0.539 nan 8.190 nan 0.000 0.444 372 Q N 1.595 121.416 119.800 0.034 0.000 2.211 372 Q HA 0.380 4.715 4.340 -0.009 0.000 0.301 372 Q C -0.377 175.625 176.000 0.003 0.000 0.884 372 Q CA -0.126 55.687 55.803 0.017 0.000 1.115 372 Q CB 0.582 29.322 28.738 0.004 0.000 1.217 372 Q HN 0.744 nan 8.270 nan 0.000 0.451 373 R N -2.081 118.424 120.500 0.009 0.000 4.106 373 R HA 0.608 4.942 4.340 -0.009 0.000 0.252 373 R C -2.234 174.037 176.300 -0.049 0.000 0.977 373 R CA -0.466 55.628 56.100 -0.011 0.000 1.118 373 R CB -0.102 30.199 30.300 0.002 0.000 1.237 373 R HN 0.042 nan 8.270 nan 0.000 0.587 374 A N 1.708 124.452 122.820 -0.126 0.000 2.609 374 A HA 0.764 5.079 4.320 -0.009 0.000 0.291 374 A C -1.501 175.796 177.584 -0.480 0.000 1.096 374 A CA -0.706 51.129 52.037 -0.337 0.000 0.684 374 A CB 2.453 21.183 19.000 -0.450 0.000 1.282 374 A HN 0.497 nan 8.150 nan 0.000 0.412 375 V N 0.963 120.467 119.914 -0.684 0.000 2.398 375 V HA 0.274 4.389 4.120 -0.009 0.000 0.282 375 V C -0.447 175.299 176.094 -0.580 0.000 1.014 375 V CA -0.585 61.277 62.300 -0.729 0.000 0.838 375 V CB 0.789 32.149 31.823 -0.772 0.000 1.018 375 V HN 1.151 nan 8.190 nan 0.000 0.432 376 C N 4.399 123.463 119.300 -0.393 0.000 2.116 376 C HA 0.748 5.202 4.460 -0.009 0.000 0.367 376 C C 0.285 175.215 174.990 -0.101 0.000 1.039 376 C CA -1.078 57.853 59.018 -0.146 0.000 1.465 376 C CB -1.270 26.497 27.740 0.044 0.000 1.783 376 C HN 0.872 nan 8.230 nan 0.000 0.470 377 M N 4.092 123.606 119.600 -0.143 0.000 2.209 377 M HA 0.834 5.308 4.480 -0.009 0.000 0.355 377 M C -0.775 175.491 176.300 -0.056 0.000 1.171 377 M CA -0.076 55.156 55.300 -0.114 0.000 1.069 377 M CB 0.623 33.093 32.600 -0.216 0.000 1.622 377 M HN 0.528 nan 8.290 nan 0.000 0.459 378 L N 2.430 123.662 121.223 0.015 0.000 2.323 378 L HA 1.071 5.406 4.340 -0.009 0.000 0.265 378 L C -0.396 176.532 176.870 0.097 0.000 1.012 378 L CA -0.604 54.285 54.840 0.082 0.000 0.820 378 L CB 1.584 43.757 42.059 0.189 0.000 1.334 378 L HN 1.015 nan 8.230 nan 0.000 0.427 379 S N -0.638 115.126 115.700 0.107 0.000 2.595 379 S HA 0.439 4.903 4.470 -0.009 0.000 0.270 379 S C -1.599 173.032 174.600 0.051 0.000 1.145 379 S CA -0.917 57.347 58.200 0.106 0.000 0.825 379 S CB 0.942 64.252 63.200 0.183 0.000 1.107 379 S HN 0.902 nan 8.310 nan 0.000 0.461 380 N N 0.709 119.443 118.700 0.057 0.000 2.425 380 N HA 0.588 5.323 4.740 -0.009 0.000 0.268 380 N C -0.894 174.526 175.510 -0.149 0.000 0.991 380 N CA -0.238 52.811 53.050 -0.002 0.000 0.931 380 N CB 1.021 39.588 38.487 0.133 0.000 1.130 380 N HN 0.847 nan 8.380 nan 0.000 0.493 381 T N 0.105 114.458 114.554 -0.336 0.000 2.848 381 T HA 0.181 4.525 4.350 -0.009 0.000 0.285 381 T C 0.831 175.213 174.700 -0.530 0.000 0.995 381 T CA -0.686 61.118 62.100 -0.494 0.000 0.970 381 T CB 1.515 69.972 68.868 -0.684 0.000 0.976 381 T HN 0.283 nan 8.240 nan 0.000 0.441 382 T N 2.335 116.618 114.554 -0.453 0.000 3.118 382 T HA 0.015 4.359 4.350 -0.009 0.000 0.269 382 T C 2.085 176.489 174.700 -0.495 0.000 1.166 382 T CA 1.023 62.873 62.100 -0.416 0.000 1.073 382 T CB -0.564 68.161 68.868 -0.239 0.000 0.884 382 T HN 0.852 nan 8.240 nan 0.000 0.550 383 A N 1.903 124.389 122.820 -0.557 0.000 1.873 383 A HA -0.013 4.302 4.320 -0.009 0.000 0.215 383 A C 2.054 179.439 177.584 -0.331 0.000 1.186 383 A CA 0.837 52.564 52.037 -0.517 0.000 0.616 383 A CB -0.433 18.284 19.000 -0.471 0.000 0.823 383 A HN 0.464 nan 8.150 nan 0.000 0.442 384 I N 0.569 120.913 120.570 -0.378 0.000 2.761 384 I HA -0.276 3.888 4.170 -0.009 0.000 0.266 384 I C 2.701 178.777 176.117 -0.069 0.000 1.239 384 I CA 1.120 62.222 61.300 -0.330 0.000 1.451 384 I CB -1.745 35.998 38.000 -0.429 0.000 1.096 384 I HN 0.384 nan 8.210 nan 0.000 0.465 385 A N 0.582 123.418 122.820 0.027 0.000 1.958 385 A HA -0.222 4.092 4.320 -0.009 0.000 0.221 385 A C 2.194 179.901 177.584 0.206 0.000 1.178 385 A CA 1.543 53.722 52.037 0.235 0.000 0.642 385 A CB -0.255 18.895 19.000 0.250 0.000 0.816 385 A HN 0.380 nan 8.150 nan 0.000 0.453 386 E N -0.514 119.764 120.200 0.131 0.000 1.987 386 E HA -0.017 4.327 4.350 -0.009 0.000 0.198 386 E C 2.445 179.090 176.600 0.076 0.000 0.968 386 E CA 0.962 57.423 56.400 0.102 0.000 0.867 386 E CB -1.190 28.550 29.700 0.066 0.000 0.819 386 E HN 0.450 nan 8.360 nan 0.000 0.516 387 A N 1.084 123.889 122.820 -0.024 0.000 1.997 387 A HA -0.265 4.049 4.320 -0.009 0.000 0.226 387 A C 2.225 179.898 177.584 0.148 0.000 1.327 387 A CA 2.550 54.584 52.037 -0.006 0.000 0.693 387 A CB -1.625 17.210 19.000 -0.275 0.000 0.832 387 A HN 0.514 nan 8.150 nan 0.000 0.497 388 W N -1.117 120.269 121.300 0.144 0.000 2.407 388 W HA 0.071 4.724 4.660 -0.011 0.000 0.305 388 W C 2.864 179.407 176.519 0.040 0.000 1.196 388 W CA 0.608 57.979 57.345 0.043 0.000 1.311 388 W CB -0.295 29.168 29.460 0.006 0.000 1.135 388 W HN 0.485 nan 8.180 nan 0.000 0.514 389 A N 1.115 124.125 122.820 0.317 0.000 1.848 389 A HA -0.279 4.036 4.320 -0.009 0.000 0.217 389 A C 1.956 179.658 177.584 0.197 0.000 1.220 389 A CA 2.033 54.197 52.037 0.212 0.000 0.645 389 A CB -1.086 18.011 19.000 0.162 0.000 0.842 389 A HN 0.148 nan 8.150 nan 0.000 0.451 390 R N -0.980 119.614 120.500 0.156 0.000 2.226 390 R HA -0.146 4.188 4.340 -0.009 0.000 0.246 390 R C 1.824 178.228 176.300 0.173 0.000 1.161 390 R CA 1.447 57.623 56.100 0.126 0.000 0.997 390 R CB -1.076 29.277 30.300 0.088 0.000 0.870 390 R HN 0.590 nan 8.270 nan 0.000 0.465 391 L N 0.296 121.640 121.223 0.201 0.000 2.463 391 L HA 0.015 4.349 4.340 -0.009 0.000 0.219 391 L C 1.817 178.801 176.870 0.191 0.000 1.088 391 L CA 0.926 55.875 54.840 0.181 0.000 0.849 391 L CB -0.038 42.097 42.059 0.127 0.000 1.012 391 L HN -0.078 nan 8.230 nan 0.000 0.468 392 D N -1.163 119.348 120.400 0.185 0.000 2.110 392 D HA -0.262 4.372 4.640 -0.009 0.000 0.202 392 D C 2.061 178.490 176.300 0.215 0.000 0.975 392 D CA 1.340 55.413 54.000 0.123 0.000 0.839 392 D CB -0.192 40.648 40.800 0.067 0.000 0.996 392 D HN 0.414 nan 8.370 nan 0.000 0.464 393 H N 1.179 120.327 119.070 0.129 0.000 2.289 393 H HA -0.154 4.396 4.556 -0.010 0.000 0.294 393 H C 2.047 177.469 175.328 0.158 0.000 1.095 393 H CA 2.080 58.206 56.048 0.131 0.000 1.256 393 H CB -0.027 29.796 29.762 0.102 0.000 1.359 393 H HN 0.103 nan 8.280 nan 0.000 0.487 394 K N -0.500 120.112 120.400 0.353 0.000 2.013 394 K HA -0.272 4.043 4.320 -0.009 0.000 0.225 394 K C 2.278 178.992 176.600 0.190 0.000 1.056 394 K CA 2.285 58.722 56.287 0.249 0.000 0.971 394 K CB -0.645 31.973 32.500 0.196 0.000 0.731 394 K HN 0.179 nan 8.250 nan 0.000 0.450 395 F N 2.317 122.301 119.950 0.056 0.000 2.039 395 F HA -0.422 4.100 4.527 -0.009 0.000 0.296 395 F C 2.034 177.905 175.800 0.118 0.000 1.119 395 F CA 2.207 60.243 58.000 0.059 0.000 1.211 395 F CB -0.386 38.665 39.000 0.086 0.000 0.956 395 F HN 0.224 nan 8.300 nan 0.000 0.496 396 D N 0.697 121.355 120.400 0.430 0.000 2.127 396 D HA -0.265 4.370 4.640 -0.009 0.000 0.190 396 D C 2.492 178.861 176.300 0.116 0.000 1.000 396 D CA 2.093 56.264 54.000 0.284 0.000 0.839 396 D CB -0.899 39.966 40.800 0.109 0.000 0.955 396 D HN 0.362 nan 8.370 nan 0.000 0.446 397 L N 0.015 121.248 121.223 0.017 0.000 2.030 397 L HA -0.288 4.046 4.340 -0.009 0.000 0.222 397 L C 2.742 179.617 176.870 0.008 0.000 1.082 397 L CA 1.520 56.363 54.840 0.004 0.000 0.785 397 L CB -0.441 41.640 42.059 0.036 0.000 0.895 397 L HN 0.131 nan 8.230 nan 0.000 0.439 398 M N -2.394 117.194 119.600 -0.020 0.000 2.123 398 M HA -0.206 4.268 4.480 -0.009 0.000 0.263 398 M C 2.366 178.697 176.300 0.053 0.000 1.069 398 M CA 1.539 56.814 55.300 -0.041 0.000 1.133 398 M CB -0.554 31.915 32.600 -0.219 0.000 1.356 398 M HN 0.107 nan 8.290 nan 0.000 0.415 399 Y N 1.460 121.740 120.300 -0.033 0.000 2.207 399 Y HA -0.226 4.317 4.550 -0.012 0.000 0.287 399 Y C 2.388 178.289 175.900 0.001 0.000 1.156 399 Y CA 1.419 59.537 58.100 0.030 0.000 1.182 399 Y CB -0.585 37.870 38.460 -0.009 0.000 0.979 399 Y HN 0.213 nan 8.280 nan 0.000 0.521 400 A N -0.319 122.508 122.820 0.013 0.000 2.148 400 A HA -0.217 4.097 4.320 -0.009 0.000 0.222 400 A C 1.951 179.451 177.584 -0.140 0.000 1.161 400 A CA 2.090 54.089 52.037 -0.063 0.000 0.662 400 A CB -0.456 18.542 19.000 -0.004 0.000 0.799 400 A HN 0.561 nan 8.150 nan 0.000 0.466 401 K N -2.632 117.683 120.400 -0.142 0.000 2.483 401 K HA 0.163 4.477 4.320 -0.009 0.000 0.206 401 K C 0.181 176.672 176.600 -0.183 0.000 1.086 401 K CA -0.304 55.895 56.287 -0.148 0.000 1.052 401 K CB 0.755 33.193 32.500 -0.104 0.000 0.904 401 K HN 0.225 nan 8.250 nan 0.000 0.557 402 R N -1.379 118.981 120.500 -0.233 0.000 3.943 402 R HA -0.284 4.050 4.340 -0.009 0.000 0.459 402 R C 1.055 177.325 176.300 -0.050 0.000 0.939 402 R CA 1.178 57.143 56.100 -0.224 0.000 1.515 402 R CB -2.520 27.627 30.300 -0.255 0.000 2.164 402 R HN 0.393 nan 8.270 nan 0.000 0.516 403 A N 0.897 123.664 122.820 -0.088 0.000 4.689 403 A HA -0.296 4.018 4.320 -0.009 0.000 0.656 403 A C 0.935 178.401 177.584 -0.196 0.000 1.423 403 A CA 2.290 54.177 52.037 -0.250 0.000 2.108 403 A CB -1.660 17.238 19.000 -0.171 0.000 1.483 403 A HN 0.315 nan 8.150 nan 0.000 0.733 404 F N -0.084 120.112 119.950 0.409 0.000 2.818 404 F HA 0.303 4.823 4.527 -0.013 0.000 0.303 404 F C 1.536 177.584 175.800 0.412 0.000 1.250 404 F CA 0.291 58.582 58.000 0.484 0.000 1.409 404 F CB -0.946 38.379 39.000 0.542 0.000 1.183 404 F HN 0.137 nan 8.300 nan 0.000 0.534 405 V N 0.881 120.964 119.914 0.281 0.000 2.379 405 V HA -0.263 3.851 4.120 -0.009 0.000 0.245 405 V C 2.864 179.007 176.094 0.081 0.000 1.044 405 V CA 1.965 64.299 62.300 0.057 0.000 1.036 405 V CB -0.689 30.991 31.823 -0.238 0.000 0.664 405 V HN 0.643 nan 8.190 nan 0.000 0.453 406 H N -2.244 116.761 119.070 -0.109 0.000 2.539 406 H HA -0.251 4.301 4.556 -0.008 0.000 0.292 406 H C 1.915 177.134 175.328 -0.182 0.000 1.069 406 H CA 1.587 57.514 56.048 -0.201 0.000 1.244 406 H CB -0.672 28.880 29.762 -0.349 0.000 1.365 406 H HN 0.618 nan 8.280 nan 0.000 0.575 407 W N 0.127 121.139 121.300 -0.479 0.000 2.658 407 W HA 0.029 4.693 4.660 0.007 0.000 0.263 407 W C 1.390 177.717 176.519 -0.321 0.000 1.274 407 W CA 0.148 57.184 57.345 -0.516 0.000 1.343 407 W CB 0.094 29.230 29.460 -0.539 0.000 1.106 407 W HN 0.123 nan 8.180 nan 0.000 0.615 408 Y N -1.521 118.922 120.300 0.238 0.000 2.353 408 Y HA -0.101 4.452 4.550 0.004 0.000 0.294 408 Y C 2.272 178.252 175.900 0.134 0.000 1.135 408 Y CA 0.527 58.773 58.100 0.243 0.000 1.176 408 Y CB -1.062 37.668 38.460 0.450 0.000 1.124 408 Y HN -0.364 nan 8.280 nan 0.000 0.537 409 V N 0.238 120.302 119.914 0.250 0.000 2.250 409 V HA -0.336 3.779 4.120 -0.009 0.000 0.250 409 V C 2.361 178.502 176.094 0.079 0.000 1.060 409 V CA 2.118 64.487 62.300 0.115 0.000 1.030 409 V CB -1.581 30.267 31.823 0.042 0.000 0.643 409 V HN 0.594 nan 8.190 nan 0.000 0.445 410 G N -0.193 108.644 108.800 0.063 0.000 2.843 410 G HA2 -0.083 3.871 3.960 -0.009 0.000 0.205 410 G HA3 -0.083 3.871 3.960 -0.009 0.000 0.205 410 G C 0.764 175.717 174.900 0.088 0.000 1.160 410 G CA 0.331 45.463 45.100 0.053 0.000 0.819 410 G HN 0.577 nan 8.290 nan 0.000 0.516 411 E N -0.105 120.160 120.200 0.108 0.000 3.105 411 E HA 0.242 4.586 4.350 -0.009 0.000 0.198 411 E C 0.925 177.574 176.600 0.082 0.000 0.976 411 E CA -0.099 56.372 56.400 0.118 0.000 1.219 411 E CB 0.288 30.084 29.700 0.159 0.000 1.081 411 E HN 0.301 nan 8.360 nan 0.000 0.464 412 G N 1.966 110.788 108.800 0.037 0.000 2.353 412 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.294 412 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.294 412 G C 0.137 174.847 174.900 -0.317 0.000 1.077 412 G CA 0.557 45.638 45.100 -0.030 0.000 1.098 412 G HN 0.093 nan 8.290 nan 0.000 0.511 413 M N -1.332 118.142 119.600 -0.210 0.000 3.079 413 M HA 0.693 5.167 4.480 -0.009 0.000 0.277 413 M C -0.313 175.963 176.300 -0.040 0.000 1.317 413 M CA -0.494 54.645 55.300 -0.269 0.000 0.793 413 M CB 2.070 34.623 32.600 -0.079 0.000 1.690 413 M HN 0.294 nan 8.290 nan 0.000 0.451 414 E N -0.710 119.518 120.200 0.047 0.000 2.447 414 E HA 0.209 4.553 4.350 -0.009 0.000 0.279 414 E C -0.198 176.490 176.600 0.147 0.000 1.053 414 E CA -0.698 55.744 56.400 0.071 0.000 0.840 414 E CB 0.956 30.674 29.700 0.030 0.000 1.409 414 E HN 0.602 nan 8.360 nan 0.000 0.461 415 E N 0.751 121.004 120.200 0.089 0.000 2.333 415 E HA -0.141 4.203 4.350 -0.009 0.000 0.198 415 E C 1.305 177.990 176.600 0.143 0.000 1.007 415 E CA 1.512 57.986 56.400 0.123 0.000 0.845 415 E CB -0.184 29.565 29.700 0.081 0.000 0.766 415 E HN 0.669 nan 8.360 nan 0.000 0.507 416 G N 1.449 110.303 108.800 0.090 0.000 2.637 416 G HA2 -0.260 3.694 3.960 -0.009 0.000 0.215 416 G HA3 -0.260 3.694 3.960 -0.009 0.000 0.215 416 G C 1.403 176.308 174.900 0.009 0.000 1.289 416 G CA 0.553 45.680 45.100 0.045 0.000 0.816 416 G HN 0.220 nan 8.290 nan 0.000 0.580 417 E N 0.266 120.454 120.200 -0.020 0.000 2.197 417 E HA -0.172 4.172 4.350 -0.009 0.000 0.205 417 E C 2.183 178.584 176.600 -0.332 0.000 1.029 417 E CA 1.021 57.314 56.400 -0.177 0.000 0.828 417 E CB -0.325 29.248 29.700 -0.210 0.000 0.737 417 E HN 0.465 nan 8.360 nan 0.000 0.464 418 F N 0.481 120.264 119.950 -0.278 0.000 2.025 418 F HA -0.080 4.439 4.527 -0.014 0.000 0.291 418 F C 2.867 178.428 175.800 -0.399 0.000 1.150 418 F CA 1.112 58.904 58.000 -0.347 0.000 1.166 418 F CB -1.040 37.725 39.000 -0.393 0.000 0.995 418 F HN -0.140 nan 8.300 nan 0.000 0.474 419 S N -0.278 115.344 115.700 -0.131 0.000 2.392 419 S HA -0.201 4.264 4.470 -0.009 0.000 0.232 419 S C 1.658 176.175 174.600 -0.140 0.000 1.041 419 S CA 1.584 59.704 58.200 -0.134 0.000 1.026 419 S CB -0.428 62.796 63.200 0.040 0.000 0.845 419 S HN 0.374 nan 8.310 nan 0.000 0.465 420 E N 0.299 120.413 120.200 -0.143 0.000 2.502 420 E HA 0.175 4.519 4.350 -0.009 0.000 0.194 420 E C 1.495 177.947 176.600 -0.247 0.000 1.062 420 E CA 0.476 56.792 56.400 -0.140 0.000 0.867 420 E CB 0.035 29.691 29.700 -0.074 0.000 0.888 420 E HN 0.518 nan 8.360 nan 0.000 0.510 421 A N 0.941 123.489 122.820 -0.453 0.000 2.288 421 A HA 0.103 4.418 4.320 -0.009 0.000 0.216 421 A C 2.020 179.283 177.584 -0.535 0.000 1.199 421 A CA 0.062 51.678 52.037 -0.701 0.000 0.891 421 A CB 0.163 18.465 19.000 -1.163 0.000 0.923 421 A HN -0.031 nan 8.150 nan 0.000 0.500 422 R N 0.940 121.151 120.500 -0.483 0.000 2.057 422 R HA 0.042 4.376 4.340 -0.009 0.000 0.224 422 R C 1.607 177.736 176.300 -0.285 0.000 1.136 422 R CA 1.971 57.777 56.100 -0.491 0.000 0.968 422 R CB -0.652 29.413 30.300 -0.392 0.000 0.863 422 R HN 0.538 nan 8.270 nan 0.000 0.433 423 E N 0.637 120.721 120.200 -0.193 0.000 2.130 423 E HA -0.242 4.102 4.350 -0.009 0.000 0.196 423 E C 1.382 177.910 176.600 -0.121 0.000 0.998 423 E CA 1.425 57.754 56.400 -0.119 0.000 0.806 423 E CB -0.233 29.420 29.700 -0.078 0.000 0.738 423 E HN 0.428 nan 8.360 nan 0.000 0.459 424 D N 0.846 121.164 120.400 -0.136 0.000 2.137 424 D HA -0.201 4.434 4.640 -0.009 0.000 0.193 424 D C 1.967 178.176 176.300 -0.153 0.000 0.993 424 D CA 1.355 55.297 54.000 -0.097 0.000 0.846 424 D CB -0.136 40.659 40.800 -0.009 0.000 0.990 424 D HN 0.100 nan 8.370 nan 0.000 0.448 425 M N 0.280 119.740 119.600 -0.232 0.000 2.202 425 M HA -0.192 4.282 4.480 -0.009 0.000 0.262 425 M C 2.341 178.521 176.300 -0.201 0.000 1.063 425 M CA 1.254 56.383 55.300 -0.285 0.000 1.097 425 M CB -0.335 32.041 32.600 -0.374 0.000 1.382 425 M HN 0.108 nan 8.290 nan 0.000 0.413 426 A N 0.666 123.393 122.820 -0.155 0.000 1.896 426 A HA -0.194 4.120 4.320 -0.009 0.000 0.220 426 A C 2.092 179.636 177.584 -0.067 0.000 1.206 426 A CA 2.229 54.212 52.037 -0.089 0.000 0.647 426 A CB -0.975 17.982 19.000 -0.071 0.000 0.828 426 A HN 0.563 nan 8.150 nan 0.000 0.455 427 A N -1.957 120.817 122.820 -0.077 0.000 2.265 427 A HA 0.381 4.695 4.320 -0.009 0.000 0.213 427 A C 1.515 179.054 177.584 -0.076 0.000 1.255 427 A CA 0.972 52.974 52.037 -0.058 0.000 0.862 427 A CB -0.343 18.625 19.000 -0.054 0.000 0.852 427 A HN 0.578 nan 8.150 nan 0.000 0.484 428 L N -1.525 119.627 121.223 -0.118 0.000 2.672 428 L HA 0.264 4.598 4.340 -0.009 0.000 0.236 428 L C 1.745 178.563 176.870 -0.086 0.000 1.092 428 L CA 1.296 56.021 54.840 -0.193 0.000 0.887 428 L CB 0.054 41.891 42.059 -0.370 0.000 1.168 428 L HN 0.527 nan 8.230 nan 0.000 0.502 429 E N -0.541 119.653 120.200 -0.011 0.000 2.250 429 E HA -0.106 4.239 4.350 -0.009 0.000 0.192 429 E C 1.440 178.104 176.600 0.107 0.000 0.986 429 E CA 0.454 56.910 56.400 0.094 0.000 0.849 429 E CB 0.284 30.026 29.700 0.070 0.000 0.797 429 E HN 0.459 nan 8.360 nan 0.000 0.482 430 K N 0.793 121.228 120.400 0.059 0.000 2.166 430 K HA -0.061 4.254 4.320 -0.009 0.000 0.201 430 K C 1.996 178.646 176.600 0.084 0.000 1.052 430 K CA 0.938 57.263 56.287 0.063 0.000 0.969 430 K CB -0.055 32.461 32.500 0.027 0.000 0.761 430 K HN 0.121 nan 8.250 nan 0.000 0.459 431 D N 1.198 121.638 120.400 0.066 0.000 2.077 431 D HA -0.216 4.418 4.640 -0.009 0.000 0.193 431 D C 1.485 177.932 176.300 0.245 0.000 0.989 431 D CA 1.386 55.440 54.000 0.091 0.000 0.831 431 D CB -0.281 40.537 40.800 0.030 0.000 0.979 431 D HN 0.312 nan 8.370 nan 0.000 0.449 432 Y N 0.128 120.503 120.300 0.125 0.000 2.651 432 Y HA -0.135 4.409 4.550 -0.010 0.000 0.296 432 Y C 2.297 178.276 175.900 0.132 0.000 1.150 432 Y CA 0.461 58.639 58.100 0.130 0.000 1.348 432 Y CB 0.335 38.879 38.460 0.140 0.000 0.983 432 Y HN 0.180 nan 8.280 nan 0.000 0.555 433 E N 0.383 120.746 120.200 0.272 0.000 2.132 433 E HA -0.093 4.252 4.350 -0.009 0.000 0.193 433 E C 1.686 178.389 176.600 0.172 0.000 0.951 433 E CA 0.566 57.084 56.400 0.195 0.000 0.843 433 E CB 0.119 29.908 29.700 0.149 0.000 0.807 433 E HN 0.365 nan 8.360 nan 0.000 0.467 434 E N -0.029 120.260 120.200 0.148 0.000 2.047 434 E HA -0.115 4.229 4.350 -0.009 0.000 0.191 434 E C 1.852 178.553 176.600 0.169 0.000 0.987 434 E CA 1.307 57.778 56.400 0.118 0.000 0.799 434 E CB 0.106 29.838 29.700 0.053 0.000 0.752 434 E HN 0.111 nan 8.360 nan 0.000 0.449 435 V N 0.569 120.608 119.914 0.209 0.000 3.330 435 V HA -0.064 4.050 4.120 -0.009 0.000 0.273 435 V C 0.855 177.294 176.094 0.574 0.000 1.179 435 V CA 1.185 63.695 62.300 0.350 0.000 1.174 435 V CB -0.753 31.329 31.823 0.432 0.000 0.794 435 V HN 0.299 nan 8.190 nan 0.000 0.527 436 G N -2.448 106.562 108.800 0.350 0.000 2.782 436 G HA2 0.440 4.394 3.960 -0.009 0.000 0.304 436 G HA3 0.440 4.394 3.960 -0.009 0.000 0.304 436 G C 0.129 175.136 174.900 0.178 0.000 1.315 436 G CA 0.201 45.453 45.100 0.254 0.000 0.791 436 G HN 0.122 nan 8.290 nan 0.000 0.519 437 V N -1.287 118.702 119.914 0.125 0.000 1.645 437 V HA -0.235 3.880 4.120 -0.009 0.000 0.045 437 V C 0.382 176.537 176.094 0.102 0.000 0.716 437 V CA 2.463 64.830 62.300 0.112 0.000 1.625 437 V CB -1.710 30.187 31.823 0.123 0.000 1.729 437 V HN 0.991 nan 8.190 nan 0.000 0.794 438 D N -1.120 119.357 120.400 0.127 0.000 2.527 438 D HA 0.709 5.344 4.640 -0.009 0.000 0.233 438 D C -0.099 176.288 176.300 0.146 0.000 1.063 438 D CA 0.496 54.569 54.000 0.122 0.000 0.880 438 D CB 2.174 43.046 40.800 0.121 0.000 1.457 438 D HN 0.474 nan 8.370 nan 0.000 0.475 439 S N 0.000 115.772 115.700 0.120 0.000 2.498 439 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 439 S CA 0.000 58.278 58.200 0.130 0.000 1.107 439 S CB 0.000 63.254 63.200 0.090 0.000 0.593 439 S HN 0.000 nan 8.310 nan 0.000 0.517