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 2o6s_1_A DATA FIRST_RESID 24 DATA SEQUENCE cPSRcScSGT TVEcYSQGRT SVPTGIPAQT TYLDLETNSL KSLPNGVFDE DATA SEQUENCE LTSLTQLYLG GNKLQSLPNG VFNKLTSLTY LNLSTNQLQS LPNGVFDKLT DATA SEQUENCE QLKELALNTN QLQSLPDGVF DKLTQLKDLR LYQNQLKSVP DGVFDRLTSL DATA SEQUENCE QYIWLHDNPW DcTcPGIRYL SEWINKHSGV VRNSAGSVAP DSAKcSGSGK DATA SEQUENCE PVRSIIcP 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 24 c HA 0.000 nan 4.570 nan 0.000 0.325 24 c C 0.000 174.100 174.090 0.016 0.000 1.270 24 c CA 0.000 56.340 56.329 0.018 0.000 1.963 24 c CB 0.000 42.520 42.510 0.016 0.000 2.134 25 P HA 0.140 nan 4.420 nan 0.000 0.263 25 P C -0.378 176.927 177.300 0.008 0.000 1.175 25 P CA 0.410 63.521 63.100 0.019 0.000 0.761 25 P CB 0.382 32.100 31.700 0.030 0.000 0.794 26 S N 3.194 118.897 115.700 0.005 0.000 2.552 26 S HA 0.091 3.529 4.470 -1.720 0.000 0.289 26 S C 0.804 175.399 174.600 -0.008 0.000 1.304 26 S CA -0.206 57.993 58.200 -0.002 0.000 1.063 26 S CB 0.176 63.376 63.200 -0.001 0.000 0.848 26 S HN 0.571 nan 8.310 nan 0.000 0.499 27 R N -1.173 119.317 120.500 -0.016 0.000 3.606 27 R HA -0.164 3.144 4.340 -1.720 0.000 0.439 27 R C 0.132 176.404 176.300 -0.047 0.000 0.585 27 R CA 1.383 57.465 56.100 -0.030 0.000 1.521 27 R CB -2.796 27.488 30.300 -0.026 0.000 2.112 27 R HN 0.737 nan 8.270 nan 0.000 0.375 28 c N 0.227 118.807 118.600 -0.034 0.000 2.563 28 c HA 0.544 4.082 4.570 -1.720 0.000 0.358 28 c C 1.245 175.307 174.090 -0.047 0.000 1.336 28 c CA -0.374 55.928 56.329 -0.046 0.000 2.454 28 c CB 1.525 44.030 42.510 -0.009 0.000 2.448 28 c HN 0.434 nan 8.230 nan 0.000 0.670 29 S N -0.135 115.531 115.700 -0.056 0.000 2.449 29 S HA 0.600 4.038 4.470 -1.720 0.000 0.310 29 S C -0.893 173.698 174.600 -0.016 0.000 1.096 29 S CA -0.433 57.741 58.200 -0.044 0.000 1.095 29 S CB 0.125 63.284 63.200 -0.068 0.000 1.007 29 S HN 0.831 nan 8.310 nan 0.000 0.474 30 c N 3.158 121.752 118.600 -0.010 0.000 2.563 30 c HA 0.905 4.443 4.570 -1.720 0.000 0.314 30 c C -0.034 174.050 174.090 -0.011 0.000 1.199 30 c CA -0.654 55.675 56.329 -0.000 0.000 1.564 30 c CB 1.147 43.663 42.510 0.010 0.000 2.173 30 c HN 0.817 nan 8.230 nan 0.000 0.485 31 S N 1.102 116.793 115.700 -0.016 0.000 2.566 31 S HA 0.645 4.083 4.470 -1.720 0.000 0.273 31 S C 0.275 174.861 174.600 -0.024 0.000 1.157 31 S CA 0.949 59.134 58.200 -0.026 0.000 0.938 31 S CB 0.973 64.147 63.200 -0.044 0.000 1.087 31 S HN 2.167 nan 8.310 nan 0.000 0.474 32 G N 3.572 112.363 108.800 -0.015 0.000 2.660 32 G HA2 -0.342 2.586 3.960 -1.720 0.000 0.321 32 G HA3 -0.342 2.586 3.960 -1.720 0.000 0.321 32 G C 0.721 175.624 174.900 0.006 0.000 1.246 32 G CA 1.435 46.529 45.100 -0.009 0.000 1.000 32 G HN 1.940 nan 8.290 nan 0.000 0.550 33 T N -2.266 112.294 114.554 0.011 0.000 3.248 33 T HA 0.564 3.882 4.350 -1.720 0.000 0.271 33 T C 0.326 175.064 174.700 0.062 0.000 1.005 33 T CA 0.926 63.048 62.100 0.038 0.000 0.902 33 T CB 0.397 69.292 68.868 0.045 0.000 1.102 33 T HN 0.665 nan 8.240 nan 0.000 0.548 34 T N 1.993 116.565 114.554 0.031 0.000 2.794 34 T HA 0.618 3.936 4.350 -1.720 0.000 0.280 34 T C -0.647 174.101 174.700 0.081 0.000 0.987 34 T CA -0.484 61.643 62.100 0.044 0.000 0.993 34 T CB 1.754 70.533 68.868 -0.148 0.000 0.939 34 T HN 0.152 nan 8.240 nan 0.000 0.449 35 V N 3.838 123.858 119.914 0.177 0.000 2.443 35 V HA 0.417 3.505 4.120 -1.720 0.000 0.293 35 V C -0.331 175.880 176.094 0.195 0.000 1.021 35 V CA -0.817 61.568 62.300 0.141 0.000 0.848 35 V CB 1.730 33.627 31.823 0.124 0.000 0.998 35 V HN 0.857 nan 8.190 nan 0.000 0.424 36 E N 3.186 123.461 120.200 0.126 0.000 2.176 36 E HA 0.508 3.825 4.350 -1.720 0.000 0.267 36 E C -0.884 175.710 176.600 -0.010 0.000 0.893 36 E CA -0.483 55.998 56.400 0.134 0.000 0.761 36 E CB 1.756 31.532 29.700 0.128 0.000 1.133 36 E HN 0.755 nan 8.360 nan 0.000 0.409 37 c N 3.111 121.724 118.600 0.021 0.000 3.214 37 c HA 0.180 3.718 4.570 -1.720 0.000 0.261 37 c C -0.372 173.713 174.090 -0.007 0.000 2.279 37 c CA -1.024 55.280 56.329 -0.041 0.000 1.606 37 c CB -1.582 40.948 42.510 0.032 0.000 3.251 37 c HN 0.715 nan 8.230 nan 0.000 0.443 38 Y N -0.816 119.508 120.300 0.040 0.000 2.314 38 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 38 Y C 0.838 176.751 175.900 0.022 0.000 1.266 38 Y CA -0.182 57.935 58.100 0.030 0.000 1.391 38 Y CB 0.043 38.512 38.460 0.016 0.000 1.306 38 Y HN 0.210 nan 8.280 nan 0.000 0.558 39 S N 0.930 116.779 115.700 0.248 0.000 3.706 39 S HA -0.249 3.189 4.470 -1.720 0.000 0.363 39 S C 0.001 174.641 174.600 0.067 0.000 0.999 39 S CA 1.149 59.443 58.200 0.156 0.000 1.143 39 S CB -1.723 61.609 63.200 0.220 0.000 0.902 39 S HN 0.841 nan 8.310 nan 0.000 0.476 40 Q N -0.614 119.213 119.800 0.046 0.000 2.110 40 Q HA 0.406 3.714 4.340 -1.720 0.000 0.232 40 Q C 1.228 177.242 176.000 0.023 0.000 0.810 40 Q CA 0.134 55.947 55.803 0.017 0.000 1.083 40 Q CB 0.957 29.690 28.738 -0.008 0.000 1.193 40 Q HN 0.809 nan 8.270 nan 0.000 0.471 41 G N 2.119 110.939 108.800 0.033 0.000 2.296 41 G HA2 -0.362 2.566 3.960 -1.720 0.000 0.282 41 G HA3 -0.362 2.566 3.960 -1.720 0.000 0.282 41 G C 0.031 174.947 174.900 0.027 0.000 1.014 41 G CA 0.383 45.500 45.100 0.029 0.000 0.812 41 G HN 0.280 nan 8.290 nan 0.000 0.508 42 R N -0.317 120.204 120.500 0.034 0.000 2.537 42 R HA 0.405 3.713 4.340 -1.720 0.000 0.280 42 R C 1.701 178.021 176.300 0.033 0.000 1.058 42 R CA 0.716 56.836 56.100 0.032 0.000 1.057 42 R CB 0.418 30.743 30.300 0.041 0.000 0.973 42 R HN 0.369 nan 8.270 nan 0.000 0.438 43 T N -2.809 111.759 114.554 0.023 0.000 3.054 43 T HA 0.101 3.419 4.350 -1.720 0.000 0.255 43 T C 0.408 175.116 174.700 0.013 0.000 1.035 43 T CA -0.192 61.919 62.100 0.018 0.000 0.941 43 T CB 0.240 69.114 68.868 0.010 0.000 1.026 43 T HN 0.530 nan 8.240 nan 0.000 0.533 44 S N -0.058 115.651 115.700 0.016 0.000 2.607 44 S HA 0.680 4.118 4.470 -1.720 0.000 0.273 44 S C -0.849 173.765 174.600 0.024 0.000 1.148 44 S CA -0.874 57.329 58.200 0.005 0.000 0.833 44 S CB 1.554 64.749 63.200 -0.007 0.000 1.130 44 S HN 0.061 nan 8.310 nan 0.000 0.470 45 V N 3.671 123.592 119.914 0.012 0.000 2.521 45 V HA 0.323 3.410 4.120 -1.720 0.000 0.286 45 V C -1.618 174.501 176.094 0.042 0.000 1.034 45 V CA -1.076 61.255 62.300 0.053 0.000 1.045 45 V CB 0.181 32.017 31.823 0.021 0.000 0.974 45 V HN 0.844 nan 8.190 nan 0.000 0.480 46 P HA 0.139 nan 4.420 nan 0.000 0.269 46 P C -0.044 177.282 177.300 0.044 0.000 1.215 46 P CA -0.119 63.008 63.100 0.045 0.000 0.780 46 P CB 0.475 32.204 31.700 0.048 0.000 0.898 47 T N -2.907 111.664 114.554 0.029 0.000 2.849 47 T HA 0.470 3.788 4.350 -1.720 0.000 0.284 47 T C 1.115 175.835 174.700 0.033 0.000 1.004 47 T CA 0.186 62.302 62.100 0.026 0.000 1.021 47 T CB 0.374 69.251 68.868 0.015 0.000 1.013 47 T HN 0.814 nan 8.240 nan 0.000 0.527 48 G N 0.702 109.522 108.800 0.034 0.000 2.136 48 G HA2 -0.203 2.725 3.960 -1.720 0.000 0.242 48 G HA3 -0.203 2.725 3.960 -1.720 0.000 0.242 48 G C 0.059 174.985 174.900 0.044 0.000 0.989 48 G CA -0.050 45.070 45.100 0.034 0.000 0.682 48 G HN 0.928 nan 8.290 nan 0.000 0.522 49 I N 1.976 122.582 120.570 0.059 0.000 2.452 49 I HA 0.211 3.349 4.170 -1.720 0.000 0.287 49 I C -1.497 174.659 176.117 0.065 0.000 1.079 49 I CA -1.863 59.480 61.300 0.072 0.000 1.387 49 I CB 0.773 38.833 38.000 0.100 0.000 1.404 49 I HN -0.094 nan 8.210 nan 0.000 0.522 50 P HA -0.037 nan 4.420 nan 0.000 0.264 50 P C 0.425 177.758 177.300 0.056 0.000 1.183 50 P CA 0.025 63.155 63.100 0.050 0.000 0.763 50 P CB 0.832 32.559 31.700 0.044 0.000 0.807 51 A N 3.204 126.054 122.820 0.050 0.000 2.070 51 A HA -0.219 3.069 4.320 -1.720 0.000 0.220 51 A C 1.674 179.288 177.584 0.051 0.000 1.159 51 A CA 1.497 53.566 52.037 0.052 0.000 0.656 51 A CB -0.742 18.285 19.000 0.044 0.000 0.800 51 A HN 0.573 nan 8.150 nan 0.000 0.453 52 Q N -0.050 119.778 119.800 0.046 0.000 2.444 52 Q HA 0.083 3.391 4.340 -1.720 0.000 0.206 52 Q C 0.206 176.238 176.000 0.052 0.000 0.948 52 Q CA 0.358 56.187 55.803 0.044 0.000 0.946 52 Q CB -0.273 28.487 28.738 0.037 0.000 1.027 52 Q HN 0.480 nan 8.270 nan 0.000 0.513 53 T N 0.615 115.205 114.554 0.061 0.000 2.908 53 T HA 0.016 3.334 4.350 -1.720 0.000 0.301 53 T C 1.272 176.020 174.700 0.079 0.000 1.019 53 T CA 0.963 63.109 62.100 0.077 0.000 1.152 53 T CB 0.881 69.801 68.868 0.087 0.000 0.966 53 T HN 0.473 nan 8.240 nan 0.000 0.540 54 T N 0.037 114.653 114.554 0.103 0.000 2.969 54 T HA 0.159 3.477 4.350 -1.720 0.000 0.250 54 T C 0.048 174.844 174.700 0.159 0.000 1.021 54 T CA -0.233 61.931 62.100 0.106 0.000 1.003 54 T CB 0.003 68.931 68.868 0.101 0.000 1.040 54 T HN 0.609 nan 8.240 nan 0.000 0.492 55 Y N 1.058 121.382 120.300 0.041 0.000 2.329 55 Y HA 0.637 4.141 4.550 -1.743 0.000 0.328 55 Y C -1.817 174.139 175.900 0.093 0.000 0.992 55 Y CA -1.780 56.366 58.100 0.077 0.000 1.151 55 Y CB 1.486 39.995 38.460 0.081 0.000 1.150 55 Y HN 0.157 nan 8.280 nan 0.000 0.450 56 L N 6.951 128.210 121.223 0.060 0.000 2.376 56 L HA 0.507 3.815 4.340 -1.720 0.000 0.275 56 L C -1.681 175.240 176.870 0.084 0.000 0.987 56 L CA -0.298 54.605 54.840 0.105 0.000 0.828 56 L CB 1.552 43.635 42.059 0.039 0.000 1.249 56 L HN 0.685 nan 8.230 nan 0.000 0.409 57 D N 5.228 125.742 120.400 0.189 0.000 2.453 57 D HA 0.317 3.924 4.640 -1.720 0.000 0.238 57 D C -0.271 176.155 176.300 0.211 0.000 1.088 57 D CA -0.069 54.055 54.000 0.206 0.000 0.854 57 D CB 1.018 41.976 40.800 0.264 0.000 1.076 57 D HN 0.668 nan 8.370 nan 0.000 0.533 58 L N 3.146 124.478 121.223 0.182 0.000 3.110 58 L HA 0.246 3.554 4.340 -1.720 0.000 0.266 58 L C 0.865 177.833 176.870 0.163 0.000 1.257 58 L CA -0.371 54.571 54.840 0.170 0.000 1.038 58 L CB 0.274 42.435 42.059 0.169 0.000 1.395 58 L HN 0.208 nan 8.230 nan 0.000 0.566 59 E N 0.228 120.531 120.200 0.171 0.000 2.408 59 E HA 0.073 3.391 4.350 -1.720 0.000 0.259 59 E C 0.261 176.938 176.600 0.129 0.000 1.110 59 E CA 0.047 56.519 56.400 0.121 0.000 0.929 59 E CB 0.402 30.130 29.700 0.047 0.000 0.971 59 E HN 0.116 nan 8.360 nan 0.000 0.438 60 T N 1.192 115.796 114.554 0.082 0.000 3.803 60 T HA -0.201 3.116 4.350 -1.720 0.000 0.376 60 T C -0.536 174.217 174.700 0.088 0.000 0.761 60 T CA 1.150 63.295 62.100 0.076 0.000 1.962 60 T CB -1.489 67.424 68.868 0.076 0.000 1.780 60 T HN 0.555 nan 8.240 nan 0.000 0.771 61 N N -0.862 117.886 118.700 0.080 0.000 3.294 61 N HA 0.654 4.361 4.740 -1.720 0.000 0.355 61 N C -0.008 175.535 175.510 0.054 0.000 1.497 61 N CA -0.973 52.118 53.050 0.070 0.000 0.707 61 N CB 1.220 39.755 38.487 0.079 0.000 1.732 61 N HN 0.034 nan 8.380 nan 0.000 0.640 62 S N 0.337 116.065 115.700 0.047 0.000 2.592 62 S HA 0.348 3.786 4.470 -1.720 0.000 0.243 62 S C -0.618 174.003 174.600 0.034 0.000 1.160 62 S CA -0.404 57.817 58.200 0.036 0.000 1.145 62 S CB -0.450 62.767 63.200 0.027 0.000 0.909 62 S HN 0.239 nan 8.310 nan 0.000 0.487 63 L N 1.907 123.158 121.223 0.046 0.000 2.433 63 L HA 0.227 3.535 4.340 -1.720 0.000 0.275 63 L C 1.089 177.978 176.870 0.033 0.000 1.128 63 L CA -0.185 54.680 54.840 0.043 0.000 0.875 63 L CB 0.441 42.541 42.059 0.068 0.000 1.171 63 L HN 0.090 nan 8.230 nan 0.000 0.463 64 K N 1.029 121.440 120.400 0.017 0.000 2.242 64 K HA 0.081 3.369 4.320 -1.720 0.000 0.200 64 K C 0.498 177.099 176.600 0.003 0.000 1.050 64 K CA 0.283 56.576 56.287 0.010 0.000 0.981 64 K CB 0.461 32.963 32.500 0.003 0.000 0.795 64 K HN 0.723 nan 8.250 nan 0.000 0.477 65 S N -1.055 114.641 115.700 -0.007 0.000 2.705 65 S HA 0.673 4.111 4.470 -1.720 0.000 0.280 65 S C -1.314 173.261 174.600 -0.043 0.000 1.174 65 S CA -1.118 57.068 58.200 -0.024 0.000 0.823 65 S CB 1.252 64.432 63.200 -0.033 0.000 1.162 65 S HN -0.038 nan 8.310 nan 0.000 0.487 66 L N 0.758 121.935 121.223 -0.075 0.000 2.431 66 L HA 0.587 3.894 4.340 -1.720 0.000 0.266 66 L C -2.828 173.952 176.870 -0.150 0.000 0.978 66 L CA -2.032 52.728 54.840 -0.134 0.000 0.822 66 L CB 2.371 44.327 42.059 -0.172 0.000 1.310 66 L HN 0.496 nan 8.230 nan 0.000 0.409 67 P HA 0.169 nan 4.420 nan 0.000 0.275 67 P C -0.977 176.224 177.300 -0.166 0.000 1.228 67 P CA -0.469 62.547 63.100 -0.140 0.000 0.786 67 P CB 0.439 32.063 31.700 -0.127 0.000 0.927 68 N N 0.928 119.551 118.700 -0.129 0.000 2.458 68 N HA 0.315 4.023 4.740 -1.720 0.000 0.258 68 N C 1.408 176.844 175.510 -0.123 0.000 1.219 68 N CA 1.630 54.604 53.050 -0.126 0.000 0.902 68 N CB -0.222 38.209 38.487 -0.093 0.000 1.076 68 N HN 0.724 nan 8.380 nan 0.000 0.455 69 G N -0.072 108.654 108.800 -0.122 0.000 2.168 69 G HA2 -0.304 2.624 3.960 -1.720 0.000 0.263 69 G HA3 -0.304 2.624 3.960 -1.720 0.000 0.263 69 G C 0.924 175.751 174.900 -0.121 0.000 0.977 69 G CA 0.425 45.472 45.100 -0.088 0.000 0.659 69 G HN 0.522 nan 8.290 nan 0.000 0.533 70 V N -0.658 119.104 119.914 -0.254 0.000 2.469 70 V HA -0.013 3.075 4.120 -1.720 0.000 0.251 70 V C 2.083 177.993 176.094 -0.307 0.000 1.064 70 V CA 2.711 64.793 62.300 -0.363 0.000 1.066 70 V CB -0.341 31.119 31.823 -0.605 0.000 0.667 70 V HN 0.541 nan 8.190 nan 0.000 0.461 71 F N -0.900 119.061 119.950 0.019 0.000 2.695 71 F HA 0.190 3.683 4.527 -1.724 0.000 0.303 71 F C 1.745 177.573 175.800 0.045 0.000 1.091 71 F CA -0.079 57.950 58.000 0.048 0.000 1.300 71 F CB 0.020 39.075 39.000 0.092 0.000 1.071 71 F HN 0.148 nan 8.300 nan 0.000 0.578 72 D N 0.859 121.355 120.400 0.161 0.000 2.239 72 D HA -0.176 3.432 4.640 -1.720 0.000 0.202 72 D C 1.881 178.241 176.300 0.099 0.000 0.993 72 D CA 1.262 55.329 54.000 0.111 0.000 0.874 72 D CB -0.084 40.748 40.800 0.053 0.000 0.922 72 D HN 0.270 nan 8.370 nan 0.000 0.464 73 E N -0.364 119.896 120.200 0.099 0.000 2.442 73 E HA 0.064 3.382 4.350 -1.720 0.000 0.195 73 E C 0.931 177.586 176.600 0.090 0.000 1.030 73 E CA 0.010 56.458 56.400 0.080 0.000 0.869 73 E CB 0.283 30.022 29.700 0.065 0.000 0.857 73 E HN 0.373 nan 8.360 nan 0.000 0.505 74 L N 2.452 123.749 121.223 0.122 0.000 2.727 74 L HA 0.105 3.413 4.340 -1.720 0.000 0.237 74 L C 1.502 178.421 176.870 0.081 0.000 1.370 74 L CA -0.046 54.858 54.840 0.105 0.000 1.248 74 L CB -0.544 41.594 42.059 0.131 0.000 1.556 74 L HN -0.005 nan 8.230 nan 0.000 0.420 75 T N -5.430 109.167 114.554 0.071 0.000 3.051 75 T HA -0.085 3.233 4.350 -1.720 0.000 0.269 75 T C 1.581 176.309 174.700 0.047 0.000 1.127 75 T CA 0.821 62.957 62.100 0.060 0.000 1.107 75 T CB 0.036 68.937 68.868 0.054 0.000 0.898 75 T HN 0.327 nan 8.240 nan 0.000 0.517 76 S N 0.638 116.366 115.700 0.046 0.000 2.575 76 S HA 0.360 3.798 4.470 -1.720 0.000 0.215 76 S C 0.618 175.241 174.600 0.038 0.000 0.966 76 S CA -0.366 57.859 58.200 0.042 0.000 0.911 76 S CB -0.377 62.850 63.200 0.045 0.000 0.780 76 S HN 0.503 nan 8.310 nan 0.000 0.514 77 L N 2.532 123.771 121.223 0.026 0.000 2.499 77 L HA 0.058 3.366 4.340 -1.720 0.000 0.273 77 L C 1.643 178.507 176.870 -0.010 0.000 1.195 77 L CA 0.174 55.014 54.840 -0.001 0.000 0.882 77 L CB 0.540 42.569 42.059 -0.050 0.000 1.133 77 L HN 0.282 nan 8.230 nan 0.000 0.483 78 T N -1.108 113.447 114.554 0.002 0.000 2.955 78 T HA 0.153 3.471 4.350 -1.720 0.000 0.251 78 T C 0.542 175.233 174.700 -0.015 0.000 1.002 78 T CA -0.186 61.925 62.100 0.018 0.000 0.970 78 T CB 0.416 69.327 68.868 0.072 0.000 1.091 78 T HN 0.565 nan 8.240 nan 0.000 0.495 79 Q N 0.897 120.639 119.800 -0.097 0.000 2.292 79 Q HA 0.659 3.967 4.340 -1.720 0.000 0.270 79 Q C -2.178 173.521 176.000 -0.502 0.000 1.024 79 Q CA -0.803 54.811 55.803 -0.315 0.000 0.768 79 Q CB 2.774 31.361 28.738 -0.253 0.000 1.250 79 Q HN 0.230 nan 8.270 nan 0.000 0.447 80 L N 3.098 123.920 121.223 -0.669 0.000 2.372 80 L HA 0.478 3.785 4.340 -1.720 0.000 0.274 80 L C -2.012 174.459 176.870 -0.666 0.000 0.988 80 L CA -0.412 54.098 54.840 -0.550 0.000 0.833 80 L CB 0.904 42.687 42.059 -0.460 0.000 1.236 80 L HN 0.485 nan 8.230 nan 0.000 0.410 81 Y N 6.054 126.219 120.300 -0.226 0.000 2.356 81 Y HA 0.487 4.017 4.550 -1.700 0.000 0.334 81 Y C 0.449 176.310 175.900 -0.066 0.000 0.958 81 Y CA -0.526 57.480 58.100 -0.156 0.000 1.196 81 Y CB 1.379 39.726 38.460 -0.189 0.000 1.137 81 Y HN 0.499 nan 8.280 nan 0.000 0.485 82 L N 2.801 124.068 121.223 0.073 0.000 3.069 82 L HA 0.368 3.676 4.340 -1.720 0.000 0.271 82 L C 1.208 178.132 176.870 0.090 0.000 1.201 82 L CA -0.319 54.584 54.840 0.105 0.000 1.015 82 L CB 0.472 42.613 42.059 0.137 0.000 1.371 82 L HN 0.772 nan 8.230 nan 0.000 0.574 83 G N -0.539 108.305 108.800 0.074 0.000 2.544 83 G HA2 0.359 3.287 3.960 -1.720 0.000 0.242 83 G HA3 0.359 3.287 3.960 -1.720 0.000 0.242 83 G C 0.974 175.898 174.900 0.040 0.000 1.247 83 G CA 0.535 45.660 45.100 0.042 0.000 0.840 83 G HN 0.360 nan 8.290 nan 0.000 0.578 84 G N 0.511 109.326 108.800 0.025 0.000 2.256 84 G HA2 -0.238 2.690 3.960 -1.720 0.000 0.272 84 G HA3 -0.238 2.690 3.960 -1.720 0.000 0.272 84 G C 0.268 175.193 174.900 0.041 0.000 1.076 84 G CA 0.307 45.423 45.100 0.026 0.000 0.882 84 G HN 0.766 nan 8.290 nan 0.000 0.497 85 N N -0.836 117.891 118.700 0.045 0.000 3.255 85 N HA 0.490 4.198 4.740 -1.720 0.000 0.359 85 N C 0.478 176.011 175.510 0.039 0.000 1.463 85 N CA -0.658 52.422 53.050 0.051 0.000 0.695 85 N CB 0.750 39.279 38.487 0.070 0.000 1.581 85 N HN 0.168 nan 8.380 nan 0.000 0.622 86 K N 0.881 121.304 120.400 0.038 0.000 2.758 86 K HA 0.399 3.686 4.320 -1.720 0.000 0.208 86 K C -0.492 176.123 176.600 0.026 0.000 1.091 86 K CA -0.120 56.183 56.287 0.027 0.000 1.059 86 K CB 0.254 32.767 32.500 0.021 0.000 0.801 86 K HN 0.277 nan 8.250 nan 0.000 0.470 87 L N 1.996 123.241 121.223 0.037 0.000 2.534 87 L HA -0.005 3.303 4.340 -1.720 0.000 0.271 87 L C 1.349 178.233 176.870 0.024 0.000 1.178 87 L CA 0.362 55.223 54.840 0.036 0.000 0.907 87 L CB 0.468 42.564 42.059 0.063 0.000 1.164 87 L HN 0.290 nan 8.230 nan 0.000 0.482 88 Q N 1.768 121.574 119.800 0.011 0.000 2.297 88 Q HA 0.071 3.379 4.340 -1.720 0.000 0.203 88 Q C 0.399 176.398 176.000 -0.002 0.000 0.931 88 Q CA 0.579 56.384 55.803 0.003 0.000 0.885 88 Q CB 0.694 29.429 28.738 -0.005 0.000 0.991 88 Q HN 0.843 nan 8.270 nan 0.000 0.498 89 S N -0.798 114.898 115.700 -0.006 0.000 2.643 89 S HA 0.637 4.075 4.470 -1.720 0.000 0.270 89 S C -1.360 173.224 174.600 -0.027 0.000 1.166 89 S CA -1.015 57.174 58.200 -0.019 0.000 0.815 89 S CB 1.110 64.290 63.200 -0.033 0.000 1.139 89 S HN 0.106 nan 8.310 nan 0.000 0.472 90 L N 1.562 122.753 121.223 -0.054 0.000 2.381 90 L HA 0.648 3.956 4.340 -1.720 0.000 0.268 90 L C -2.421 174.368 176.870 -0.135 0.000 0.997 90 L CA -2.229 52.551 54.840 -0.099 0.000 0.818 90 L CB 2.434 44.420 42.059 -0.120 0.000 1.310 90 L HN 0.582 nan 8.230 nan 0.000 0.416 91 P HA 0.133 nan 4.420 nan 0.000 0.274 91 P C -1.013 176.182 177.300 -0.175 0.000 1.231 91 P CA -0.524 62.487 63.100 -0.149 0.000 0.790 91 P CB 0.661 32.272 31.700 -0.148 0.000 0.951 92 N N 0.388 119.005 118.700 -0.137 0.000 2.458 92 N HA 0.282 3.990 4.740 -1.720 0.000 0.258 92 N C 1.519 176.948 175.510 -0.134 0.000 1.219 92 N CA 1.784 54.755 53.050 -0.133 0.000 0.902 92 N CB -0.378 38.051 38.487 -0.098 0.000 1.076 92 N HN 0.757 nan 8.380 nan 0.000 0.455 93 G N 0.191 108.911 108.800 -0.134 0.000 2.168 93 G HA2 -0.302 2.626 3.960 -1.720 0.000 0.263 93 G HA3 -0.302 2.626 3.960 -1.720 0.000 0.263 93 G C 0.963 175.790 174.900 -0.122 0.000 0.977 93 G CA 0.472 45.514 45.100 -0.097 0.000 0.659 93 G HN 0.540 nan 8.290 nan 0.000 0.533 94 V N -0.742 119.014 119.914 -0.263 0.000 2.546 94 V HA -0.033 3.054 4.120 -1.720 0.000 0.254 94 V C 2.039 178.005 176.094 -0.214 0.000 1.076 94 V CA 2.754 64.850 62.300 -0.341 0.000 1.087 94 V CB -0.340 31.126 31.823 -0.595 0.000 0.674 94 V HN 0.556 nan 8.190 nan 0.000 0.470 95 F N -0.865 119.155 119.950 0.117 0.000 2.678 95 F HA 0.279 3.773 4.527 -1.722 0.000 0.305 95 F C 1.791 177.640 175.800 0.083 0.000 1.090 95 F CA -0.180 57.892 58.000 0.120 0.000 1.272 95 F CB -0.217 38.856 39.000 0.121 0.000 1.060 95 F HN 0.118 nan 8.300 nan 0.000 0.576 96 N N 0.954 119.762 118.700 0.180 0.000 2.258 96 N HA -0.149 3.559 4.740 -1.720 0.000 0.187 96 N C 1.555 177.132 175.510 0.112 0.000 1.012 96 N CA 1.097 54.220 53.050 0.122 0.000 0.870 96 N CB -0.140 38.384 38.487 0.061 0.000 0.977 96 N HN 0.154 nan 8.380 nan 0.000 0.434 97 K N 0.245 120.718 120.400 0.123 0.000 2.393 97 K HA 0.199 3.487 4.320 -1.720 0.000 0.193 97 K C 0.551 177.213 176.600 0.103 0.000 1.026 97 K CA 0.079 56.427 56.287 0.101 0.000 1.064 97 K CB 0.329 32.887 32.500 0.097 0.000 0.833 97 K HN 0.262 nan 8.250 nan 0.000 0.521 98 L N 2.612 123.913 121.223 0.129 0.000 2.934 98 L HA 0.105 3.412 4.340 -1.720 0.000 0.233 98 L C 1.263 178.169 176.870 0.060 0.000 1.358 98 L CA -0.162 54.732 54.840 0.089 0.000 1.233 98 L CB -0.683 41.430 42.059 0.090 0.000 1.594 98 L HN 0.065 nan 8.230 nan 0.000 0.439 99 T N -5.206 109.384 114.554 0.060 0.000 3.025 99 T HA -0.111 3.207 4.350 -1.720 0.000 0.270 99 T C 1.569 176.286 174.700 0.028 0.000 1.126 99 T CA 1.050 63.178 62.100 0.047 0.000 1.105 99 T CB -0.042 68.854 68.868 0.047 0.000 0.884 99 T HN 0.343 nan 8.240 nan 0.000 0.522 100 S N 0.573 116.286 115.700 0.022 0.000 2.575 100 S HA 0.366 3.803 4.470 -1.720 0.000 0.215 100 S C 0.617 175.217 174.600 0.001 0.000 0.966 100 S CA -0.404 57.806 58.200 0.016 0.000 0.911 100 S CB -0.349 62.866 63.200 0.025 0.000 0.780 100 S HN 0.491 nan 8.310 nan 0.000 0.514 101 L N 2.651 123.859 121.223 -0.024 0.000 2.540 101 L HA 0.032 3.339 4.340 -1.720 0.000 0.276 101 L C 1.638 178.464 176.870 -0.073 0.000 1.212 101 L CA 0.274 55.074 54.840 -0.066 0.000 0.893 101 L CB 0.614 42.594 42.059 -0.131 0.000 1.138 101 L HN 0.307 nan 8.230 nan 0.000 0.491 102 T N -1.275 113.253 114.554 -0.044 0.000 2.955 102 T HA 0.161 3.478 4.350 -1.720 0.000 0.251 102 T C -0.061 174.426 174.700 -0.355 0.000 1.002 102 T CA -0.053 61.976 62.100 -0.119 0.000 0.970 102 T CB 0.205 69.095 68.868 0.036 0.000 1.091 102 T HN 0.259 nan 8.240 nan 0.000 0.495 103 Y N 0.912 121.084 120.300 -0.214 0.000 2.373 103 Y HA 0.738 4.258 4.550 -1.716 0.000 0.336 103 Y C -1.042 174.590 175.900 -0.447 0.000 0.979 103 Y CA -1.895 56.031 58.100 -0.291 0.000 1.080 103 Y CB 2.047 40.340 38.460 -0.278 0.000 1.190 103 Y HN 0.099 nan 8.280 nan 0.000 0.446 104 L N 4.659 125.692 121.223 -0.318 0.000 2.441 104 L HA 0.563 3.871 4.340 -1.720 0.000 0.270 104 L C -1.501 175.184 176.870 -0.310 0.000 0.973 104 L CA -0.518 54.081 54.840 -0.402 0.000 0.842 104 L CB 1.363 43.141 42.059 -0.467 0.000 1.239 104 L HN 0.633 nan 8.230 nan 0.000 0.406 105 N N 5.396 123.926 118.700 -0.283 0.000 2.476 105 N HA 0.407 4.114 4.740 -1.720 0.000 0.257 105 N C -0.489 174.982 175.510 -0.066 0.000 0.970 105 N CA -0.206 52.766 53.050 -0.130 0.000 0.938 105 N CB 1.315 39.801 38.487 -0.002 0.000 1.144 105 N HN 0.806 nan 8.380 nan 0.000 0.500 106 L N 1.708 122.907 121.223 -0.040 0.000 3.122 106 L HA 0.185 3.493 4.340 -1.720 0.000 0.274 106 L C 0.819 177.693 176.870 0.007 0.000 1.222 106 L CA -0.209 54.651 54.840 0.033 0.000 1.028 106 L CB 0.179 42.306 42.059 0.112 0.000 1.386 106 L HN 0.435 nan 8.230 nan 0.000 0.578 107 S N -1.461 114.213 115.700 -0.043 0.000 2.600 107 S HA 0.173 3.611 4.470 -1.720 0.000 0.265 107 S C 0.709 175.278 174.600 -0.052 0.000 1.325 107 S CA -0.002 58.146 58.200 -0.088 0.000 1.002 107 S CB 0.815 63.926 63.200 -0.148 0.000 0.921 107 S HN 0.285 nan 8.310 nan 0.000 0.554 108 T N 1.790 116.302 114.554 -0.071 0.000 3.704 108 T HA -0.137 3.181 4.350 -1.720 0.000 0.388 108 T C -0.227 174.468 174.700 -0.007 0.000 0.763 108 T CA 0.957 63.035 62.100 -0.036 0.000 2.005 108 T CB -2.154 66.701 68.868 -0.023 0.000 1.752 108 T HN 0.772 nan 8.240 nan 0.000 0.747 109 N N 0.158 118.854 118.700 -0.005 0.000 3.379 109 N HA 0.376 4.084 4.740 -1.720 0.000 0.350 109 N C 0.172 175.686 175.510 0.007 0.000 1.553 109 N CA -0.714 52.345 53.050 0.014 0.000 0.712 109 N CB 1.063 39.570 38.487 0.034 0.000 1.880 109 N HN 0.343 nan 8.380 nan 0.000 0.648 110 Q N 0.789 120.597 119.800 0.013 0.000 2.182 110 Q HA 0.410 3.717 4.340 -1.720 0.000 0.305 110 Q C -0.660 175.344 176.000 0.007 0.000 0.880 110 Q CA -0.151 55.656 55.803 0.006 0.000 1.131 110 Q CB 0.521 29.263 28.738 0.005 0.000 1.237 110 Q HN 0.312 nan 8.270 nan 0.000 0.447 111 L N 1.303 122.535 121.223 0.014 0.000 2.462 111 L HA 0.016 3.324 4.340 -1.720 0.000 0.272 111 L C 1.237 178.111 176.870 0.007 0.000 1.166 111 L CA 0.523 55.374 54.840 0.018 0.000 0.880 111 L CB 0.587 42.672 42.059 0.043 0.000 1.142 111 L HN 0.325 nan 8.230 nan 0.000 0.473 112 Q N 1.404 121.204 119.800 -0.000 0.000 2.373 112 Q HA 0.089 3.397 4.340 -1.720 0.000 0.210 112 Q C 0.189 176.184 176.000 -0.009 0.000 0.913 112 Q CA 0.378 56.176 55.803 -0.008 0.000 0.911 112 Q CB 0.854 29.584 28.738 -0.013 0.000 1.040 112 Q HN 0.861 nan 8.270 nan 0.000 0.521 113 S N -1.008 114.686 115.700 -0.009 0.000 2.643 113 S HA 0.640 4.078 4.470 -1.720 0.000 0.270 113 S C -1.298 173.289 174.600 -0.023 0.000 1.166 113 S CA -1.002 57.187 58.200 -0.018 0.000 0.815 113 S CB 1.153 64.333 63.200 -0.032 0.000 1.139 113 S HN 0.092 nan 8.310 nan 0.000 0.472 114 L N 0.786 121.980 121.223 -0.047 0.000 2.370 114 L HA 0.641 3.949 4.340 -1.720 0.000 0.266 114 L C -2.701 174.090 176.870 -0.131 0.000 1.002 114 L CA -2.380 52.408 54.840 -0.087 0.000 0.818 114 L CB 2.233 44.234 42.059 -0.096 0.000 1.325 114 L HN 0.484 nan 8.230 nan 0.000 0.418 115 P HA 0.123 nan 4.420 nan 0.000 0.271 115 P C -1.038 176.154 177.300 -0.179 0.000 1.218 115 P CA -0.492 62.515 63.100 -0.155 0.000 0.780 115 P CB 0.346 31.948 31.700 -0.163 0.000 0.901 116 N N 1.284 119.901 118.700 -0.139 0.000 2.412 116 N HA 0.196 3.903 4.740 -1.720 0.000 0.254 116 N C 1.491 176.917 175.510 -0.139 0.000 1.232 116 N CA 1.451 54.420 53.050 -0.134 0.000 0.880 116 N CB -0.430 37.998 38.487 -0.099 0.000 1.076 116 N HN 0.736 nan 8.380 nan 0.000 0.458 117 G N 0.207 108.925 108.800 -0.137 0.000 2.233 117 G HA2 -0.305 2.623 3.960 -1.720 0.000 0.270 117 G HA3 -0.305 2.623 3.960 -1.720 0.000 0.270 117 G C 0.987 175.811 174.900 -0.127 0.000 1.011 117 G CA 0.584 45.624 45.100 -0.101 0.000 0.762 117 G HN 0.533 nan 8.290 nan 0.000 0.511 118 V N -1.076 118.671 119.914 -0.278 0.000 2.568 118 V HA 0.007 3.095 4.120 -1.720 0.000 0.253 118 V C 2.049 178.019 176.094 -0.207 0.000 1.072 118 V CA 2.614 64.708 62.300 -0.344 0.000 1.084 118 V CB -0.337 31.137 31.823 -0.582 0.000 0.676 118 V HN 0.544 nan 8.190 nan 0.000 0.469 119 F N -0.971 119.058 119.950 0.132 0.000 2.678 119 F HA 0.244 3.738 4.527 -1.722 0.000 0.305 119 F C 1.716 177.567 175.800 0.084 0.000 1.090 119 F CA -0.109 57.968 58.000 0.128 0.000 1.272 119 F CB -0.006 39.067 39.000 0.122 0.000 1.060 119 F HN 0.132 nan 8.300 nan 0.000 0.576 120 D N 1.287 121.794 120.400 0.178 0.000 2.190 120 D HA -0.164 3.444 4.640 -1.720 0.000 0.200 120 D C 1.724 178.088 176.300 0.108 0.000 0.992 120 D CA 1.368 55.440 54.000 0.120 0.000 0.854 120 D CB -0.101 40.733 40.800 0.058 0.000 0.936 120 D HN 0.291 nan 8.370 nan 0.000 0.462 121 K N -0.156 120.313 120.400 0.116 0.000 2.393 121 K HA 0.152 3.439 4.320 -1.720 0.000 0.193 121 K C 0.598 177.253 176.600 0.091 0.000 1.026 121 K CA 0.015 56.358 56.287 0.093 0.000 1.064 121 K CB 0.494 33.047 32.500 0.088 0.000 0.833 121 K HN 0.165 nan 8.250 nan 0.000 0.521 122 L N 2.565 123.856 121.223 0.113 0.000 2.727 122 L HA 0.073 3.381 4.340 -1.720 0.000 0.237 122 L C 1.380 178.272 176.870 0.037 0.000 1.370 122 L CA -0.177 54.703 54.840 0.066 0.000 1.248 122 L CB -0.700 41.396 42.059 0.061 0.000 1.556 122 L HN 0.166 nan 8.230 nan 0.000 0.420 123 T N -3.824 110.754 114.554 0.039 0.000 2.977 123 T HA -0.191 3.127 4.350 -1.720 0.000 0.271 123 T C 1.362 176.065 174.700 0.005 0.000 1.105 123 T CA 1.009 63.126 62.100 0.029 0.000 1.116 123 T CB -0.079 68.808 68.868 0.033 0.000 0.878 123 T HN 0.514 nan 8.240 nan 0.000 0.509 124 Q N -0.115 119.679 119.800 -0.010 0.000 2.319 124 Q HA 0.370 3.678 4.340 -1.720 0.000 0.202 124 Q C -0.154 175.803 176.000 -0.073 0.000 0.896 124 Q CA -0.534 55.252 55.803 -0.027 0.000 0.942 124 Q CB 0.131 28.861 28.738 -0.014 0.000 1.083 124 Q HN 0.375 nan 8.270 nan 0.000 0.510 125 L N 1.543 122.711 121.223 -0.093 0.000 2.540 125 L HA -0.094 3.214 4.340 -1.720 0.000 0.276 125 L C 0.736 177.481 176.870 -0.208 0.000 1.212 125 L CA 1.212 55.949 54.840 -0.173 0.000 0.893 125 L CB 0.518 42.468 42.059 -0.181 0.000 1.138 125 L HN -0.023 nan 8.230 nan 0.000 0.491 126 K N 2.273 122.471 120.400 -0.338 0.000 2.387 126 K HA 0.200 3.488 4.320 -1.720 0.000 0.197 126 K C -0.012 176.370 176.600 -0.364 0.000 1.127 126 K CA 0.028 56.108 56.287 -0.345 0.000 0.950 126 K CB 0.625 32.859 32.500 -0.444 0.000 1.017 126 K HN 0.481 nan 8.250 nan 0.000 0.519 127 E N 1.485 121.387 120.200 -0.495 0.000 2.246 127 E HA 0.245 3.562 4.350 -1.720 0.000 0.266 127 E C -1.902 174.525 176.600 -0.288 0.000 0.880 127 E CA -0.697 55.509 56.400 -0.323 0.000 0.762 127 E CB 1.885 31.422 29.700 -0.272 0.000 1.180 127 E HN -0.069 nan 8.360 nan 0.000 0.416 128 L N 3.621 124.696 121.223 -0.246 0.000 2.406 128 L HA 0.630 3.938 4.340 -1.720 0.000 0.270 128 L C -1.498 175.241 176.870 -0.218 0.000 0.982 128 L CA -0.385 54.277 54.840 -0.296 0.000 0.843 128 L CB 1.432 43.240 42.059 -0.418 0.000 1.225 128 L HN 0.517 nan 8.230 nan 0.000 0.412 129 A N 5.643 128.348 122.820 -0.191 0.000 2.271 129 A HA 0.716 4.004 4.320 -1.720 0.000 0.317 129 A C -0.103 177.398 177.584 -0.138 0.000 1.245 129 A CA -0.312 51.622 52.037 -0.171 0.000 0.857 129 A CB 0.529 19.432 19.000 -0.162 0.000 1.175 129 A HN 0.839 nan 8.150 nan 0.000 0.512 130 L N 2.136 123.278 121.223 -0.135 0.000 3.184 130 L HA 0.143 3.451 4.340 -1.720 0.000 0.283 130 L C 0.583 177.359 176.870 -0.157 0.000 1.218 130 L CA -0.306 54.493 54.840 -0.068 0.000 1.028 130 L CB -0.037 42.054 42.059 0.053 0.000 1.400 130 L HN 0.912 nan 8.230 nan 0.000 0.591 131 N N -1.540 116.952 118.700 -0.347 0.000 2.399 131 N HA 0.056 3.764 4.740 -1.720 0.000 0.250 131 N C 0.151 175.413 175.510 -0.414 0.000 1.272 131 N CA 0.078 52.760 53.050 -0.614 0.000 0.928 131 N CB 0.207 37.770 38.487 -1.539 0.000 1.158 131 N HN -0.007 nan 8.380 nan 0.000 0.463 132 T N -0.769 113.562 114.554 -0.371 0.000 3.704 132 T HA -0.175 3.142 4.350 -1.720 0.000 0.388 132 T C -0.851 173.789 174.700 -0.100 0.000 0.763 132 T CA 0.507 62.506 62.100 -0.168 0.000 2.005 132 T CB -1.873 66.922 68.868 -0.123 0.000 1.752 132 T HN 0.744 nan 8.240 nan 0.000 0.747 133 N N 0.201 118.850 118.700 -0.086 0.000 3.379 133 N HA 0.388 4.096 4.740 -1.720 0.000 0.350 133 N C 0.261 175.749 175.510 -0.036 0.000 1.553 133 N CA -0.718 52.306 53.050 -0.044 0.000 0.712 133 N CB 1.078 39.549 38.487 -0.027 0.000 1.880 133 N HN 0.372 nan 8.380 nan 0.000 0.648 134 Q N 0.753 120.539 119.800 -0.023 0.000 2.155 134 Q HA 0.396 3.704 4.340 -1.720 0.000 0.273 134 Q C -0.590 175.395 176.000 -0.025 0.000 0.857 134 Q CA -0.153 55.634 55.803 -0.026 0.000 1.116 134 Q CB 0.527 29.254 28.738 -0.017 0.000 1.209 134 Q HN 0.311 nan 8.270 nan 0.000 0.460 135 L N 1.590 122.799 121.223 -0.023 0.000 2.534 135 L HA -0.028 3.279 4.340 -1.720 0.000 0.271 135 L C 1.242 178.093 176.870 -0.031 0.000 1.178 135 L CA 0.618 55.450 54.840 -0.013 0.000 0.907 135 L CB 0.418 42.486 42.059 0.015 0.000 1.164 135 L HN 0.309 nan 8.230 nan 0.000 0.482 136 Q N 1.611 121.396 119.800 -0.024 0.000 2.384 136 Q HA 0.105 3.412 4.340 -1.720 0.000 0.207 136 Q C 0.049 176.039 176.000 -0.017 0.000 0.904 136 Q CA 0.140 55.925 55.803 -0.030 0.000 0.933 136 Q CB 0.787 29.510 28.738 -0.025 0.000 1.077 136 Q HN 0.845 nan 8.270 nan 0.000 0.522 137 S N -0.986 114.710 115.700 -0.006 0.000 2.595 137 S HA 0.538 3.975 4.470 -1.720 0.000 0.270 137 S C -1.421 173.178 174.600 -0.001 0.000 1.145 137 S CA -1.010 57.192 58.200 0.002 0.000 0.825 137 S CB 0.893 64.087 63.200 -0.012 0.000 1.107 137 S HN 0.092 nan 8.310 nan 0.000 0.461 138 L N 1.031 122.245 121.223 -0.015 0.000 2.362 138 L HA 0.648 3.956 4.340 -1.720 0.000 0.271 138 L C -2.596 174.202 176.870 -0.121 0.000 1.002 138 L CA -2.428 52.373 54.840 -0.065 0.000 0.818 138 L CB 2.098 44.111 42.059 -0.076 0.000 1.298 138 L HN 0.489 nan 8.230 nan 0.000 0.420 139 P HA 0.077 nan 4.420 nan 0.000 0.271 139 P C -1.207 175.979 177.300 -0.190 0.000 1.218 139 P CA -0.418 62.588 63.100 -0.157 0.000 0.780 139 P CB 0.401 32.000 31.700 -0.168 0.000 0.901 140 D N 1.374 121.683 120.400 -0.152 0.000 2.488 140 D HA 0.210 3.818 4.640 -1.720 0.000 0.238 140 D C 1.582 177.782 176.300 -0.167 0.000 1.138 140 D CA 1.413 55.317 54.000 -0.160 0.000 0.873 140 D CB -0.106 40.620 40.800 -0.123 0.000 1.183 140 D HN 0.669 nan 8.370 nan 0.000 0.458 141 G N 1.351 110.041 108.800 -0.184 0.000 2.187 141 G HA2 -0.339 2.589 3.960 -1.720 0.000 0.261 141 G HA3 -0.339 2.589 3.960 -1.720 0.000 0.261 141 G C 1.159 175.964 174.900 -0.158 0.000 1.000 141 G CA 0.471 45.485 45.100 -0.143 0.000 0.718 141 G HN 0.526 nan 8.290 nan 0.000 0.519 142 V N -0.945 118.788 119.914 -0.301 0.000 2.568 142 V HA -0.010 3.078 4.120 -1.720 0.000 0.253 142 V C 2.027 177.986 176.094 -0.224 0.000 1.072 142 V CA 2.644 64.731 62.300 -0.356 0.000 1.084 142 V CB -0.332 31.144 31.823 -0.579 0.000 0.676 142 V HN 0.546 nan 8.190 nan 0.000 0.469 143 F N -0.936 119.076 119.950 0.102 0.000 2.653 143 F HA 0.255 3.750 4.527 -1.721 0.000 0.304 143 F C 1.683 177.524 175.800 0.068 0.000 1.092 143 F CA -0.177 57.887 58.000 0.107 0.000 1.279 143 F CB 0.020 39.078 39.000 0.098 0.000 1.044 143 F HN 0.129 nan 8.300 nan 0.000 0.564 144 D N 0.986 121.479 120.400 0.155 0.000 2.190 144 D HA -0.142 3.466 4.640 -1.720 0.000 0.200 144 D C 1.928 178.290 176.300 0.103 0.000 0.992 144 D CA 1.212 55.275 54.000 0.106 0.000 0.854 144 D CB -0.019 40.807 40.800 0.043 0.000 0.936 144 D HN 0.133 nan 8.370 nan 0.000 0.462 145 K N 0.029 120.496 120.400 0.113 0.000 2.426 145 K HA 0.134 3.421 4.320 -1.720 0.000 0.193 145 K C 0.856 177.510 176.600 0.089 0.000 1.028 145 K CA 0.002 56.344 56.287 0.091 0.000 1.047 145 K CB 0.394 32.947 32.500 0.089 0.000 0.821 145 K HN 0.249 nan 8.250 nan 0.000 0.513 146 L N 2.824 124.114 121.223 0.112 0.000 2.727 146 L HA 0.091 3.399 4.340 -1.720 0.000 0.237 146 L C 1.333 178.230 176.870 0.044 0.000 1.370 146 L CA -0.166 54.715 54.840 0.068 0.000 1.248 146 L CB -0.713 41.386 42.059 0.066 0.000 1.556 146 L HN 0.081 nan 8.230 nan 0.000 0.420 147 T N -3.940 110.640 114.554 0.044 0.000 3.051 147 T HA -0.132 3.185 4.350 -1.720 0.000 0.269 147 T C 1.340 176.049 174.700 0.016 0.000 1.127 147 T CA 0.810 62.933 62.100 0.038 0.000 1.107 147 T CB 0.000 68.893 68.868 0.041 0.000 0.898 147 T HN 0.508 nan 8.240 nan 0.000 0.517 148 Q N -0.162 119.636 119.800 -0.003 0.000 2.319 148 Q HA 0.358 3.665 4.340 -1.720 0.000 0.202 148 Q C -0.036 175.937 176.000 -0.045 0.000 0.896 148 Q CA -0.460 55.331 55.803 -0.020 0.000 0.942 148 Q CB 0.190 28.912 28.738 -0.026 0.000 1.083 148 Q HN 0.405 nan 8.270 nan 0.000 0.510 149 L N 1.607 122.799 121.223 -0.052 0.000 2.513 149 L HA -0.064 3.244 4.340 -1.720 0.000 0.272 149 L C 0.670 177.506 176.870 -0.056 0.000 1.187 149 L CA 1.038 55.827 54.840 -0.085 0.000 0.895 149 L CB 0.525 42.521 42.059 -0.105 0.000 1.147 149 L HN -0.070 nan 8.230 nan 0.000 0.483 150 K N 2.052 122.426 120.400 -0.044 0.000 2.365 150 K HA 0.181 3.468 4.320 -1.720 0.000 0.195 150 K C -0.242 176.436 176.600 0.129 0.000 1.079 150 K CA 0.105 56.407 56.287 0.026 0.000 0.979 150 K CB 0.482 33.019 32.500 0.062 0.000 0.929 150 K HN 0.589 nan 8.250 nan 0.000 0.523 151 D N 0.920 121.388 120.400 0.112 0.000 2.696 151 D HA 0.208 3.816 4.640 -1.720 0.000 0.251 151 D C -1.787 174.569 176.300 0.093 0.000 1.188 151 D CA -0.548 53.598 54.000 0.244 0.000 0.876 151 D CB 1.729 42.685 40.800 0.261 0.000 1.334 151 D HN -0.141 nan 8.370 nan 0.000 0.540 152 L N 4.344 125.653 121.223 0.143 0.000 2.404 152 L HA 0.506 3.814 4.340 -1.720 0.000 0.272 152 L C -1.126 175.844 176.870 0.166 0.000 0.980 152 L CA -0.419 54.408 54.840 -0.022 0.000 0.836 152 L CB 1.315 43.224 42.059 -0.250 0.000 1.238 152 L HN 0.295 nan 8.230 nan 0.000 0.408 153 R N 6.198 126.731 120.500 0.055 0.000 2.310 153 R HA 0.509 3.816 4.340 -1.720 0.000 0.324 153 R C -0.280 176.010 176.300 -0.017 0.000 0.955 153 R CA -0.469 55.678 56.100 0.079 0.000 0.830 153 R CB 1.377 31.544 30.300 -0.220 0.000 1.154 153 R HN 0.725 nan 8.270 nan 0.000 0.458 154 L N 2.943 124.229 121.223 0.105 0.000 3.135 154 L HA 0.201 3.509 4.340 -1.720 0.000 0.279 154 L C -0.046 176.845 176.870 0.034 0.000 1.200 154 L CA -0.567 54.319 54.840 0.078 0.000 1.016 154 L CB 0.129 42.329 42.059 0.235 0.000 1.391 154 L HN 0.567 nan 8.230 nan 0.000 0.588 155 Y N -0.155 120.126 120.300 -0.032 0.000 2.426 155 Y HA 0.200 3.717 4.550 -1.722 0.000 0.344 155 Y C 0.896 176.696 175.900 -0.166 0.000 1.256 155 Y CA -0.972 56.992 58.100 -0.227 0.000 1.451 155 Y CB 0.107 38.141 38.460 -0.710 0.000 1.342 155 Y HN 0.180 nan 8.280 nan 0.000 0.600 156 Q N 2.029 121.851 119.800 0.036 0.000 2.449 156 Q HA -0.257 3.051 4.340 -1.720 0.000 0.351 156 Q C -1.626 174.332 176.000 -0.070 0.000 1.456 156 Q CA 0.627 56.444 55.803 0.023 0.000 0.951 156 Q CB -0.972 27.836 28.738 0.116 0.000 1.153 156 Q HN 0.974 nan 8.270 nan 0.000 0.341 157 N N 0.022 118.669 118.700 -0.089 0.000 3.387 157 N HA 0.327 4.034 4.740 -1.720 0.000 0.322 157 N C -0.740 174.691 175.510 -0.132 0.000 1.588 157 N CA -0.543 52.447 53.050 -0.100 0.000 0.778 157 N CB 1.034 39.467 38.487 -0.090 0.000 1.883 157 N HN 0.299 nan 8.380 nan 0.000 0.628 158 Q N 1.046 120.769 119.800 -0.128 0.000 2.182 158 Q HA 0.396 3.704 4.340 -1.720 0.000 0.270 158 Q C -0.596 175.298 176.000 -0.177 0.000 0.861 158 Q CA -0.153 55.569 55.803 -0.136 0.000 1.098 158 Q CB 0.226 28.917 28.738 -0.078 0.000 1.188 158 Q HN 0.409 nan 8.270 nan 0.000 0.464 159 L N 0.841 121.890 121.223 -0.289 0.000 2.361 159 L HA 0.154 3.462 4.340 -1.720 0.000 0.278 159 L C 1.349 177.976 176.870 -0.405 0.000 1.113 159 L CA 0.190 54.841 54.840 -0.315 0.000 0.849 159 L CB 0.624 42.464 42.059 -0.366 0.000 1.155 159 L HN -0.038 nan 8.230 nan 0.000 0.452 160 K N 1.203 121.540 120.400 -0.104 0.000 2.334 160 K HA 0.097 3.385 4.320 -1.720 0.000 0.195 160 K C 0.356 177.128 176.600 0.286 0.000 1.045 160 K CA 0.268 56.575 56.287 0.034 0.000 1.004 160 K CB 0.530 33.056 32.500 0.044 0.000 0.837 160 K HN 0.762 nan 8.250 nan 0.000 0.510 161 S N -0.735 115.154 115.700 0.315 0.000 2.643 161 S HA 0.518 3.956 4.470 -1.720 0.000 0.270 161 S C -0.886 173.945 174.600 0.385 0.000 1.166 161 S CA -1.025 57.424 58.200 0.416 0.000 0.815 161 S CB 1.448 64.776 63.200 0.214 0.000 1.139 161 S HN -0.066 nan 8.310 nan 0.000 0.472 162 V N -2.228 117.852 119.914 0.277 0.000 3.001 162 V HA 0.863 3.951 4.120 -1.720 0.000 0.314 162 V C -3.150 172.932 176.094 -0.020 0.000 1.099 162 V CA -2.575 59.800 62.300 0.125 0.000 0.989 162 V CB 0.622 32.478 31.823 0.056 0.000 1.040 162 V HN 0.807 nan 8.190 nan 0.000 0.434 163 P HA 0.255 nan 4.420 nan 0.000 0.271 163 P C -0.825 176.260 177.300 -0.358 0.000 1.218 163 P CA 0.024 63.005 63.100 -0.197 0.000 0.780 163 P CB 0.210 31.779 31.700 -0.219 0.000 0.901 164 D N 1.496 121.684 120.400 -0.353 0.000 2.488 164 D HA 0.211 3.819 4.640 -1.720 0.000 0.238 164 D C 1.604 177.377 176.300 -0.879 0.000 1.138 164 D CA 1.557 55.179 54.000 -0.630 0.000 0.873 164 D CB 0.072 40.684 40.800 -0.313 0.000 1.183 164 D HN 0.673 nan 8.370 nan 0.000 0.458 165 G N 1.352 109.088 108.800 -1.773 0.000 2.168 165 G HA2 -0.342 2.585 3.960 -1.720 0.000 0.263 165 G HA3 -0.342 2.585 3.960 -1.720 0.000 0.263 165 G C 1.190 175.786 174.900 -0.508 0.000 0.977 165 G CA 0.368 44.924 45.100 -0.907 0.000 0.659 165 G HN 0.517 nan 8.290 nan 0.000 0.533 166 V N -0.643 118.876 119.914 -0.658 0.000 2.568 166 V HA -0.001 3.087 4.120 -1.720 0.000 0.253 166 V C 2.058 177.975 176.094 -0.295 0.000 1.072 166 V CA 2.644 64.658 62.300 -0.477 0.000 1.084 166 V CB -0.355 31.091 31.823 -0.629 0.000 0.676 166 V HN 0.542 nan 8.190 nan 0.000 0.469 167 F N -1.006 118.947 119.950 0.005 0.000 2.695 167 F HA 0.210 3.704 4.527 -1.721 0.000 0.303 167 F C 1.720 177.558 175.800 0.063 0.000 1.091 167 F CA -0.176 57.755 58.000 -0.115 0.000 1.300 167 F CB 0.049 38.583 39.000 -0.778 0.000 1.071 167 F HN 0.148 nan 8.300 nan 0.000 0.578 168 D N 0.847 121.412 120.400 0.274 0.000 2.218 168 D HA -0.107 3.500 4.640 -1.720 0.000 0.204 168 D C 1.839 178.267 176.300 0.213 0.000 0.976 168 D CA 1.089 55.263 54.000 0.290 0.000 0.853 168 D CB -0.145 40.793 40.800 0.230 0.000 0.939 168 D HN 0.307 nan 8.370 nan 0.000 0.481 169 R N -0.098 120.502 120.500 0.167 0.000 2.334 169 R HA 0.216 3.523 4.340 -1.720 0.000 0.216 169 R C 0.467 176.843 176.300 0.126 0.000 0.905 169 R CA -0.102 56.077 56.100 0.131 0.000 1.064 169 R CB 0.354 30.716 30.300 0.103 0.000 1.046 169 R HN 0.136 nan 8.270 nan 0.000 0.508 170 L N 2.456 123.770 121.223 0.150 0.000 2.437 170 L HA 0.074 3.382 4.340 -1.720 0.000 0.243 170 L C 1.496 178.420 176.870 0.090 0.000 1.346 170 L CA -0.127 54.777 54.840 0.106 0.000 1.233 170 L CB 0.014 42.130 42.059 0.094 0.000 1.436 170 L HN 0.176 nan 8.230 nan 0.000 0.416 171 T N -4.680 109.921 114.554 0.078 0.000 2.929 171 T HA -0.120 3.197 4.350 -1.720 0.000 0.271 171 T C 1.553 176.274 174.700 0.034 0.000 1.085 171 T CA 1.145 63.284 62.100 0.065 0.000 1.125 171 T CB 0.033 68.935 68.868 0.056 0.000 0.874 171 T HN 0.383 nan 8.240 nan 0.000 0.494 172 S N 0.528 116.239 115.700 0.018 0.000 2.556 172 S HA 0.366 3.803 4.470 -1.720 0.000 0.216 172 S C 0.304 174.889 174.600 -0.025 0.000 0.970 172 S CA -0.616 57.581 58.200 -0.005 0.000 0.912 172 S CB -0.242 62.953 63.200 -0.007 0.000 0.790 172 S HN 0.406 nan 8.310 nan 0.000 0.504 173 L N 2.718 123.930 121.223 -0.017 0.000 2.534 173 L HA 0.093 3.401 4.340 -1.720 0.000 0.271 173 L C 0.882 177.687 176.870 -0.109 0.000 1.178 173 L CA 1.005 55.820 54.840 -0.041 0.000 0.907 173 L CB 0.391 42.442 42.059 -0.014 0.000 1.164 173 L HN 0.136 nan 8.230 nan 0.000 0.482 174 Q N 3.893 123.571 119.800 -0.204 0.000 2.391 174 Q HA 0.198 3.506 4.340 -1.720 0.000 0.243 174 Q C -1.082 174.463 176.000 -0.759 0.000 0.874 174 Q CA 0.317 55.804 55.803 -0.527 0.000 0.950 174 Q CB 0.842 29.125 28.738 -0.759 0.000 1.103 174 Q HN 0.636 nan 8.270 nan 0.000 0.544 175 Y N 0.018 120.276 120.300 -0.069 0.000 2.396 175 Y HA 0.556 4.076 4.550 -1.718 0.000 0.332 175 Y C -0.858 174.951 175.900 -0.152 0.000 1.034 175 Y CA -0.844 57.133 58.100 -0.204 0.000 1.057 175 Y CB 1.830 40.183 38.460 -0.179 0.000 1.220 175 Y HN -0.087 nan 8.280 nan 0.000 0.440 176 I N 2.750 123.226 120.570 -0.157 0.000 2.686 176 I HA 0.478 3.616 4.170 -1.720 0.000 0.295 176 I C -1.800 174.283 176.117 -0.057 0.000 1.114 176 I CA -0.850 60.444 61.300 -0.010 0.000 1.038 176 I CB 1.995 39.911 38.000 -0.140 0.000 1.238 176 I HN 0.669 nan 8.210 nan 0.000 0.420 177 W N 8.090 129.453 121.300 0.106 0.000 2.538 177 W HA 0.415 4.046 4.660 -1.714 0.000 0.322 177 W C -0.425 176.207 176.519 0.189 0.000 1.028 177 W CA -0.454 57.012 57.345 0.202 0.000 1.228 177 W CB 1.840 31.503 29.460 0.338 0.000 1.356 177 W HN 0.443 nan 8.180 nan 0.000 0.452 178 L N 2.270 123.735 121.223 0.403 0.000 2.966 178 L HA 0.032 3.339 4.340 -1.720 0.000 0.262 178 L C 0.837 178.022 176.870 0.526 0.000 1.165 178 L CA -0.318 54.800 54.840 0.463 0.000 0.978 178 L CB -0.137 42.151 42.059 0.381 0.000 1.337 178 L HN 0.418 nan 8.230 nan 0.000 0.563 179 H N -1.685 117.642 119.070 0.429 0.000 2.822 179 H HA 0.089 3.613 4.556 -1.721 0.000 0.373 179 H C -0.190 175.311 175.328 0.288 0.000 1.223 179 H CA -0.289 55.962 56.048 0.338 0.000 1.436 179 H CB 0.070 29.961 29.762 0.215 0.000 1.439 179 H HN 0.028 nan 8.280 nan 0.000 0.618 180 D N 0.326 120.921 120.400 0.325 0.000 2.699 180 D HA -0.210 3.398 4.640 -1.720 0.000 0.239 180 D C -0.922 175.371 176.300 -0.011 0.000 1.136 180 D CA 0.691 54.794 54.000 0.171 0.000 0.668 180 D CB -1.186 39.762 40.800 0.246 0.000 1.060 180 D HN 0.665 nan 8.370 nan 0.000 0.429 181 N N 0.443 119.044 118.700 -0.164 0.000 2.249 181 N HA 0.251 3.959 4.740 -1.720 0.000 0.296 181 N C -2.497 172.662 175.510 -0.585 0.000 1.051 181 N CA -1.134 51.581 53.050 -0.559 0.000 0.815 181 N CB 2.548 40.321 38.487 -1.191 0.000 1.487 181 N HN -0.159 nan 8.380 nan 0.000 0.475 182 P HA 0.104 nan 4.420 nan 0.000 0.226 182 P C -0.580 176.643 177.300 -0.129 0.000 1.783 182 P CA -0.268 62.718 63.100 -0.190 0.000 0.980 182 P CB -0.853 30.779 31.700 -0.114 0.000 1.967 183 W N 1.168 122.514 121.300 0.076 0.000 2.295 183 W HA 0.006 3.633 4.660 -1.721 0.000 0.335 183 W C 1.034 177.592 176.519 0.065 0.000 1.351 183 W CA -0.337 57.054 57.345 0.078 0.000 1.273 183 W CB 0.155 29.670 29.460 0.092 0.000 1.214 183 W HN 0.223 nan 8.180 nan 0.000 0.563 184 D N 3.758 124.348 120.400 0.316 0.000 2.365 184 D HA 0.099 3.706 4.640 -1.720 0.000 0.237 184 D C -0.080 176.333 176.300 0.187 0.000 1.190 184 D CA -0.320 53.796 54.000 0.195 0.000 0.867 184 D CB 0.619 41.506 40.800 0.146 0.000 1.050 184 D HN 0.371 nan 8.370 nan 0.000 0.491 185 c N 3.521 122.213 118.600 0.155 0.000 2.454 185 c HA 0.144 3.682 4.570 -1.720 0.000 0.321 185 c C 0.802 174.943 174.090 0.086 0.000 1.299 185 c CA -0.232 56.168 56.329 0.118 0.000 1.683 185 c CB -1.616 40.960 42.510 0.109 0.000 1.772 185 c HN 0.513 nan 8.230 nan 0.000 0.596 186 T N 0.864 115.468 114.554 0.084 0.000 2.919 186 T HA 0.161 3.479 4.350 -1.720 0.000 0.302 186 T C 0.345 175.082 174.700 0.061 0.000 1.031 186 T CA 0.178 62.316 62.100 0.064 0.000 1.127 186 T CB 0.451 69.354 68.868 0.059 0.000 0.952 186 T HN 0.418 nan 8.240 nan 0.000 0.540 187 c N 4.972 123.602 118.600 0.050 0.000 2.398 187 c HA 0.411 3.949 4.570 -1.720 0.000 0.364 187 c C -0.037 174.078 174.090 0.042 0.000 1.219 187 c CA -1.130 55.227 56.329 0.046 0.000 2.312 187 c CB 0.650 43.183 42.510 0.039 0.000 2.428 187 c HN 0.785 nan 8.230 nan 0.000 0.564 188 P HA 0.110 nan 4.420 nan 0.000 0.255 188 P C 1.261 178.597 177.300 0.060 0.000 1.248 188 P CA 0.586 63.715 63.100 0.048 0.000 0.807 188 P CB 0.051 31.776 31.700 0.042 0.000 1.150 189 G N 1.525 110.362 108.800 0.062 0.000 2.469 189 G HA2 -0.266 2.661 3.960 -1.720 0.000 0.220 189 G HA3 -0.266 2.661 3.960 -1.720 0.000 0.220 189 G C 1.277 176.234 174.900 0.094 0.000 1.136 189 G CA 0.447 45.591 45.100 0.074 0.000 0.759 189 G HN 0.311 nan 8.290 nan 0.000 0.562 190 I N 0.327 120.950 120.570 0.088 0.000 3.291 190 I HA 0.156 3.294 4.170 -1.720 0.000 0.279 190 I C 2.420 178.580 176.117 0.072 0.000 1.294 190 I CA 0.134 61.483 61.300 0.082 0.000 1.428 190 I CB -0.236 37.806 38.000 0.071 0.000 1.070 190 I HN 0.121 nan 8.210 nan 0.000 0.478 191 R N -0.268 120.282 120.500 0.085 0.000 2.094 191 R HA -0.302 3.005 4.340 -1.720 0.000 0.239 191 R C 2.313 178.676 176.300 0.105 0.000 1.137 191 R CA 2.453 58.603 56.100 0.084 0.000 0.943 191 R CB -0.818 29.536 30.300 0.089 0.000 0.850 191 R HN 0.456 nan 8.270 nan 0.000 0.433 192 Y N 1.044 121.375 120.300 0.052 0.000 2.097 192 Y HA -0.280 3.237 4.550 -1.721 0.000 0.282 192 Y C 2.073 178.050 175.900 0.128 0.000 1.152 192 Y CA 1.985 60.133 58.100 0.081 0.000 1.136 192 Y CB -0.604 37.879 38.460 0.039 0.000 0.975 192 Y HN 0.190 nan 8.280 nan 0.000 0.498 193 L N -0.393 120.805 121.223 -0.043 0.000 2.046 193 L HA -0.148 3.159 4.340 -1.720 0.000 0.208 193 L C 2.752 179.576 176.870 -0.076 0.000 1.077 193 L CA 2.251 57.019 54.840 -0.120 0.000 0.747 193 L CB -1.331 40.636 42.059 -0.153 0.000 0.896 193 L HN 0.390 nan 8.230 nan 0.000 0.432 194 S N -0.878 114.788 115.700 -0.056 0.000 2.356 194 S HA -0.209 3.229 4.470 -1.720 0.000 0.223 194 S C 1.882 176.462 174.600 -0.033 0.000 1.032 194 S CA 1.560 59.737 58.200 -0.038 0.000 1.005 194 S CB -0.314 62.874 63.200 -0.018 0.000 0.867 194 S HN 0.627 nan 8.310 nan 0.000 0.449 195 E N -0.845 119.333 120.200 -0.036 0.000 2.106 195 E HA -0.162 3.156 4.350 -1.720 0.000 0.192 195 E C 1.704 178.273 176.600 -0.052 0.000 0.984 195 E CA 1.177 57.552 56.400 -0.041 0.000 0.806 195 E CB -0.259 29.435 29.700 -0.010 0.000 0.750 195 E HN 0.785 nan 8.360 nan 0.000 0.458 196 W N 1.489 122.635 121.300 -0.255 0.000 2.381 196 W HA -0.111 3.516 4.660 -1.721 0.000 0.301 196 W C 1.837 178.355 176.519 -0.001 0.000 1.205 196 W CA 1.241 58.496 57.345 -0.150 0.000 1.285 196 W CB -0.111 29.106 29.460 -0.407 0.000 1.133 196 W HN -0.086 nan 8.180 nan 0.000 0.521 197 I N 0.944 121.595 120.570 0.136 0.000 2.226 197 I HA -0.366 2.772 4.170 -1.720 0.000 0.245 197 I C 2.157 178.169 176.117 -0.175 0.000 1.100 197 I CA 1.353 62.647 61.300 -0.010 0.000 1.374 197 I CB -0.792 37.235 38.000 0.044 0.000 1.057 197 I HN 0.049 nan 8.210 nan 0.000 0.413 198 N N 1.161 119.776 118.700 -0.142 0.000 2.289 198 N HA -0.158 3.549 4.740 -1.720 0.000 0.184 198 N C 1.472 176.829 175.510 -0.255 0.000 1.016 198 N CA 1.222 54.175 53.050 -0.162 0.000 0.872 198 N CB -0.060 38.359 38.487 -0.113 0.000 0.973 198 N HN 0.462 nan 8.380 nan 0.000 0.433 199 K N -0.433 119.743 120.400 -0.374 0.000 2.404 199 K HA 0.094 3.382 4.320 -1.720 0.000 0.194 199 K C -0.022 175.978 176.600 -0.999 0.000 1.023 199 K CA 0.355 56.290 56.287 -0.586 0.000 1.094 199 K CB 0.456 32.607 32.500 -0.581 0.000 0.841 199 K HN 0.268 nan 8.250 nan 0.000 0.523 200 H N -0.336 118.352 119.070 -0.637 0.000 2.779 200 H HA 0.084 3.608 4.556 -1.720 0.000 0.230 200 H C 0.901 175.942 175.328 -0.479 0.000 1.365 200 H CA -0.035 55.599 56.048 -0.689 0.000 1.086 200 H CB 0.790 29.752 29.762 -1.333 0.000 2.038 200 H HN 0.108 nan 8.280 nan 0.000 0.558 201 S N -0.211 115.321 115.700 -0.280 0.000 2.419 201 S HA -0.109 3.329 4.470 -1.720 0.000 0.235 201 S C 2.119 176.625 174.600 -0.157 0.000 1.019 201 S CA 1.212 59.299 58.200 -0.188 0.000 0.982 201 S CB -0.223 62.882 63.200 -0.159 0.000 0.789 201 S HN 0.477 nan 8.310 nan 0.000 0.490 202 G N 0.163 108.862 108.800 -0.168 0.000 2.985 202 G HA2 0.264 3.192 3.960 -1.720 0.000 0.209 202 G HA3 0.264 3.192 3.960 -1.720 0.000 0.209 202 G C 1.044 175.846 174.900 -0.164 0.000 1.165 202 G CA 0.354 45.366 45.100 -0.146 0.000 0.776 202 G HN 0.478 nan 8.290 nan 0.000 0.541 203 V N 0.395 120.205 119.914 -0.173 0.000 3.174 203 V HA 0.063 3.151 4.120 -1.720 0.000 0.254 203 V C 1.193 177.184 176.094 -0.171 0.000 1.120 203 V CA 0.235 62.428 62.300 -0.178 0.000 1.114 203 V CB 0.496 32.240 31.823 -0.131 0.000 0.756 203 V HN 0.079 nan 8.190 nan 0.000 0.467 204 V N 2.854 122.685 119.914 -0.139 0.000 2.508 204 V HA 0.294 3.381 4.120 -1.720 0.000 0.281 204 V C 0.306 176.258 176.094 -0.237 0.000 1.041 204 V CA -0.190 62.024 62.300 -0.143 0.000 1.016 204 V CB 0.606 32.400 31.823 -0.048 0.000 0.984 204 V HN 0.347 nan 8.190 nan 0.000 0.478 205 R N 3.520 123.752 120.500 -0.446 0.000 2.711 205 R HA 0.470 3.778 4.340 -1.720 0.000 0.284 205 R C -0.359 175.748 176.300 -0.323 0.000 0.968 205 R CA -0.737 55.033 56.100 -0.550 0.000 0.924 205 R CB 2.087 31.676 30.300 -1.185 0.000 1.162 205 R HN 0.884 nan 8.270 nan 0.000 0.465 206 N N -0.815 117.810 118.700 -0.126 0.000 2.491 206 N HA 0.035 3.742 4.740 -1.720 0.000 0.279 206 N C 0.773 176.278 175.510 -0.008 0.000 1.236 206 N CA -0.413 52.591 53.050 -0.077 0.000 0.982 206 N CB 0.303 38.712 38.487 -0.130 0.000 1.194 206 N HN 0.447 nan 8.380 nan 0.000 0.582 207 S N -1.164 114.322 115.700 -0.356 0.000 2.387 207 S HA -0.202 3.236 4.470 -1.720 0.000 0.230 207 S C 1.766 176.337 174.600 -0.048 0.000 1.035 207 S CA 1.097 59.161 58.200 -0.227 0.000 1.014 207 S CB -1.134 61.849 63.200 -0.363 0.000 0.836 207 S HN 0.810 nan 8.310 nan 0.000 0.466 208 A N 1.013 123.800 122.820 -0.055 0.000 2.216 208 A HA 0.443 3.731 4.320 -1.720 0.000 0.214 208 A C 1.937 179.545 177.584 0.041 0.000 1.160 208 A CA 1.000 53.029 52.037 -0.013 0.000 0.725 208 A CB -1.370 17.612 19.000 -0.029 0.000 0.784 208 A HN 1.679 nan 8.150 nan 0.000 0.472 209 G N -0.831 108.033 108.800 0.107 0.000 2.157 209 G HA2 -0.216 2.712 3.960 -1.720 0.000 0.248 209 G HA3 -0.216 2.712 3.960 -1.720 0.000 0.248 209 G C 0.437 175.369 174.900 0.054 0.000 0.979 209 G CA 0.847 46.045 45.100 0.164 0.000 0.650 209 G HN 1.673 nan 8.290 nan 0.000 0.529 210 S N -0.960 114.742 115.700 0.003 0.000 2.687 210 S HA 0.742 4.180 4.470 -1.720 0.000 0.283 210 S C 0.394 174.957 174.600 -0.063 0.000 1.170 210 S CA -0.307 57.880 58.200 -0.022 0.000 1.008 210 S CB 2.387 65.575 63.200 -0.021 0.000 1.026 210 S HN 1.038 nan 8.310 nan 0.000 0.541 211 V N 1.534 121.415 119.914 -0.056 0.000 2.540 211 V HA 0.464 3.551 4.120 -1.720 0.000 0.297 211 V C 0.615 176.666 176.094 -0.073 0.000 1.024 211 V CA 0.769 63.021 62.300 -0.079 0.000 1.105 211 V CB -0.126 31.657 31.823 -0.066 0.000 0.938 211 V HN 1.168 nan 8.190 nan 0.000 0.482 212 A N 7.541 130.311 122.820 -0.083 0.000 2.969 212 A HA 0.561 3.849 4.320 -1.720 0.000 0.303 212 A C -1.531 176.027 177.584 -0.043 0.000 1.198 212 A CA -0.696 51.307 52.037 -0.057 0.000 0.819 212 A CB 1.005 19.973 19.000 -0.052 0.000 1.385 212 A HN 0.605 nan 8.150 nan 0.000 0.479 213 P HA -0.094 nan 4.420 nan 0.000 0.225 213 P C 0.107 177.400 177.300 -0.012 0.000 1.148 213 P CA 1.044 64.121 63.100 -0.039 0.000 0.779 213 P CB 0.331 31.993 31.700 -0.064 0.000 0.780 214 D N -0.409 119.989 120.400 -0.004 0.000 2.328 214 D HA 0.000 3.608 4.640 -1.720 0.000 0.221 214 D C 1.775 178.103 176.300 0.047 0.000 1.072 214 D CA 0.450 54.459 54.000 0.016 0.000 0.850 214 D CB 0.148 40.951 40.800 0.006 0.000 0.922 214 D HN 0.289 nan 8.370 nan 0.000 0.516 215 S N 0.073 115.808 115.700 0.059 0.000 2.453 215 S HA 0.051 3.489 4.470 -1.720 0.000 0.231 215 S C 1.268 175.995 174.600 0.212 0.000 1.005 215 S CA -0.194 58.070 58.200 0.107 0.000 0.949 215 S CB 0.075 63.328 63.200 0.087 0.000 0.774 215 S HN 0.161 nan 8.310 nan 0.000 0.510 216 A N 1.900 124.842 122.820 0.204 0.000 2.347 216 A HA 0.547 3.835 4.320 -1.720 0.000 0.287 216 A C 0.101 177.838 177.584 0.255 0.000 1.199 216 A CA -0.506 51.708 52.037 0.296 0.000 0.851 216 A CB 0.212 19.257 19.000 0.075 0.000 1.118 216 A HN 0.480 nan 8.150 nan 0.000 0.525 217 K N 1.512 122.143 120.400 0.385 0.000 2.328 217 K HA 0.456 3.744 4.320 -1.720 0.000 0.246 217 K C -0.970 175.835 176.600 0.341 0.000 0.955 217 K CA -0.688 55.765 56.287 0.277 0.000 0.817 217 K CB 1.917 34.533 32.500 0.194 0.000 1.208 217 K HN 0.682 nan 8.250 nan 0.000 0.432 218 c N 1.474 120.211 118.600 0.228 0.000 2.637 218 c HA 0.004 3.541 4.570 -1.720 0.000 0.418 218 c C 2.378 176.566 174.090 0.164 0.000 1.319 218 c CA -0.151 56.306 56.329 0.212 0.000 1.949 218 c CB 0.614 43.209 42.510 0.142 0.000 2.639 218 c HN 1.024 nan 8.230 nan 0.000 0.594 219 S N 2.646 118.438 115.700 0.153 0.000 2.378 219 S HA -0.169 3.269 4.470 -1.720 0.000 0.229 219 S C 1.816 176.458 174.600 0.070 0.000 1.052 219 S CA 2.502 60.757 58.200 0.092 0.000 1.084 219 S CB -0.330 62.915 63.200 0.076 0.000 0.950 219 S HN 1.029 nan 8.310 nan 0.000 0.440 220 G N -0.630 108.211 108.800 0.069 0.000 2.727 220 G HA2 0.075 3.003 3.960 -1.720 0.000 0.203 220 G HA3 0.075 3.003 3.960 -1.720 0.000 0.203 220 G C 1.632 176.564 174.900 0.052 0.000 1.117 220 G CA 0.775 45.908 45.100 0.053 0.000 0.817 220 G HN 0.690 nan 8.290 nan 0.000 0.553 221 S N -0.091 115.644 115.700 0.059 0.000 2.406 221 S HA 0.275 3.713 4.470 -1.720 0.000 0.228 221 S C 2.105 176.739 174.600 0.056 0.000 1.020 221 S CA 1.373 59.605 58.200 0.052 0.000 0.965 221 S CB -0.327 62.904 63.200 0.053 0.000 0.798 221 S HN 1.578 nan 8.310 nan 0.000 0.488 222 G N 1.248 110.090 108.800 0.071 0.000 2.179 222 G HA2 -0.270 2.658 3.960 -1.720 0.000 0.260 222 G HA3 -0.270 2.658 3.960 -1.720 0.000 0.260 222 G C 0.001 174.946 174.900 0.075 0.000 0.977 222 G CA 0.334 45.479 45.100 0.075 0.000 0.641 222 G HN 0.628 nan 8.290 nan 0.000 0.533 223 K N 0.946 121.389 120.400 0.071 0.000 2.258 223 K HA 0.389 3.677 4.320 -1.720 0.000 0.264 223 K C -2.441 174.203 176.600 0.073 0.000 1.007 223 K CA -1.573 54.750 56.287 0.060 0.000 0.941 223 K CB 0.498 33.028 32.500 0.050 0.000 0.966 223 K HN 0.037 nan 8.250 nan 0.000 0.480 224 P HA -0.057 nan 4.420 nan 0.000 0.268 224 P C 0.739 178.066 177.300 0.044 0.000 1.204 224 P CA -0.049 63.084 63.100 0.055 0.000 0.768 224 P CB 0.652 32.370 31.700 0.031 0.000 0.842 225 V N 4.575 124.513 119.914 0.039 0.000 2.324 225 V HA -0.274 2.814 4.120 -1.720 0.000 0.250 225 V C 2.224 178.308 176.094 -0.017 0.000 1.060 225 V CA 2.326 64.624 62.300 -0.002 0.000 1.042 225 V CB -1.088 30.664 31.823 -0.118 0.000 0.650 225 V HN 0.657 nan 8.190 nan 0.000 0.450 226 R N 1.150 121.638 120.500 -0.020 0.000 2.339 226 R HA -0.045 3.262 4.340 -1.720 0.000 0.199 226 R C 1.883 178.174 176.300 -0.016 0.000 1.018 226 R CA 1.219 57.304 56.100 -0.025 0.000 1.036 226 R CB -0.587 29.693 30.300 -0.034 0.000 0.899 226 R HN 0.593 nan 8.270 nan 0.000 0.473 227 S N 0.203 115.902 115.700 -0.002 0.000 2.558 227 S HA 0.166 3.604 4.470 -1.720 0.000 0.217 227 S C 0.760 175.364 174.600 0.007 0.000 0.975 227 S CA -0.463 57.738 58.200 0.002 0.000 0.912 227 S CB 0.129 63.335 63.200 0.010 0.000 0.776 227 S HN 0.163 nan 8.310 nan 0.000 0.526 228 I N 3.747 124.323 120.570 0.010 0.000 2.308 228 I HA 0.318 3.456 4.170 -1.720 0.000 0.293 228 I C -0.429 175.695 176.117 0.011 0.000 1.078 228 I CA -0.758 60.551 61.300 0.016 0.000 1.292 228 I CB 0.377 38.393 38.000 0.027 0.000 1.423 228 I HN 0.239 nan 8.210 nan 0.000 0.493 229 I N 6.145 126.721 120.570 0.010 0.000 2.347 229 I HA 0.182 3.320 4.170 -1.720 0.000 0.283 229 I C 0.348 176.473 176.117 0.014 0.000 1.058 229 I CA -0.381 60.924 61.300 0.008 0.000 1.202 229 I CB 0.672 38.673 38.000 0.002 0.000 1.386 229 I HN 0.445 nan 8.210 nan 0.000 0.475 230 c N 8.210 126.821 118.600 0.019 0.000 2.642 230 c HA 0.198 3.736 4.570 -1.720 0.000 0.420 230 c C -0.418 173.685 174.090 0.020 0.000 1.349 230 c CA -0.626 55.718 56.329 0.024 0.000 1.821 230 c CB -0.653 41.876 42.510 0.032 0.000 2.637 230 c HN 0.617 nan 8.230 nan 0.000 0.605 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.110 63.100 0.016 0.000 0.800 231 P CB 0.000 31.709 31.700 0.016 0.000 0.726