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 3f5v_1_B DATA FIRST_RESID 1 DATA SEQUENCE TNAcSINGNA PAEIDLRQMR TVTPIRMQGG cGSXWAFSGV AATESAYLAY DATA SEQUENCE RQQSLDLAEQ ELVDcASQHG cHGDTIPRGI EYIQHNGVVQ ESYYRYVARE DATA SEQUENCE QScRRPNAQR FGISNYcQIY PPNANKIREA LAQTHSAIAV IIGIKDLDAF DATA SEQUENCE RHYDGRTIIQ RDNGYQPNYH AVNIVGYSNA QGVDYWIVRN SWDTNWGDNG DATA SEQUENCE YGYFAANIDL MMIEEYPYVV IL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.608 174.700 -0.153 0.000 1.109 1 T CA 0.000 62.033 62.100 -0.111 0.000 1.349 1 T CB 0.000 68.897 68.868 0.049 0.000 0.612 2 N N 1.641 120.204 118.700 -0.228 0.000 2.525 2 N HA 0.565 5.302 4.740 -0.005 0.000 0.271 2 N C 0.227 175.670 175.510 -0.111 0.000 1.194 2 N CA -0.357 52.604 53.050 -0.148 0.000 0.964 2 N CB 1.076 39.475 38.487 -0.147 0.000 1.126 2 N HN 0.887 nan 8.380 nan 0.000 0.452 3 A N 1.163 123.954 122.820 -0.047 0.000 2.425 3 A HA 0.232 4.549 4.320 -0.005 0.000 0.249 3 A C 0.374 177.955 177.584 -0.004 0.000 1.084 3 A CA -0.431 51.614 52.037 0.013 0.000 0.781 3 A CB 0.058 19.112 19.000 0.090 0.000 1.019 3 A HN 0.752 nan 8.150 nan 0.000 0.490 4 c N 1.513 120.116 118.600 0.005 0.000 2.676 4 c HA 0.414 4.981 4.570 -0.005 0.000 0.416 4 c C 0.969 175.062 174.090 0.005 0.000 1.299 4 c CA -0.080 56.249 56.329 -0.000 0.000 2.048 4 c CB 0.136 42.651 42.510 0.009 0.000 2.713 4 c HN 0.764 nan 8.230 nan 0.000 0.624 5 S N 2.696 118.397 115.700 0.001 0.000 2.130 5 S HA 0.468 4.935 4.470 -0.005 0.000 0.165 5 S C -0.487 174.118 174.600 0.007 0.000 1.677 5 S CA -0.183 58.019 58.200 0.003 0.000 1.227 5 S CB -0.160 63.039 63.200 -0.000 0.000 1.115 5 S HN 0.539 nan 8.310 nan 0.000 0.452 6 I N 2.238 122.816 120.570 0.013 0.000 2.562 6 I HA 0.466 4.634 4.170 -0.005 0.000 0.301 6 I C -0.575 175.554 176.117 0.019 0.000 1.003 6 I CA -0.831 60.481 61.300 0.021 0.000 1.127 6 I CB 1.685 39.705 38.000 0.033 0.000 1.304 6 I HN 0.290 nan 8.210 nan 0.000 0.446 7 N N 3.459 122.171 118.700 0.021 0.000 2.399 7 N HA 0.693 5.430 4.740 -0.005 0.000 0.284 7 N C -0.629 174.896 175.510 0.025 0.000 1.025 7 N CA -0.337 52.724 53.050 0.019 0.000 0.885 7 N CB 2.397 40.892 38.487 0.013 0.000 1.339 7 N HN 0.877 nan 8.380 nan 0.000 0.487 8 G N 0.831 109.648 108.800 0.029 0.000 2.684 8 G HA2 0.357 4.314 3.960 -0.005 0.000 0.290 8 G HA3 0.357 4.314 3.960 -0.005 0.000 0.290 8 G C -1.501 173.424 174.900 0.040 0.000 1.425 8 G CA -0.619 44.503 45.100 0.037 0.000 0.822 8 G HN 0.378 nan 8.290 nan 0.000 0.482 9 N N 0.373 119.102 118.700 0.048 0.000 2.443 9 N HA 0.541 5.278 4.740 -0.005 0.000 0.269 9 N C -0.363 175.196 175.510 0.081 0.000 0.985 9 N CA -0.275 52.806 53.050 0.050 0.000 0.921 9 N CB 2.060 40.571 38.487 0.039 0.000 1.195 9 N HN 0.752 nan 8.380 nan 0.000 0.492 10 A N 3.743 126.615 122.820 0.086 0.000 2.269 10 A HA 0.508 4.825 4.320 -0.005 0.000 0.302 10 A C -1.635 176.041 177.584 0.154 0.000 1.266 10 A CA -0.912 51.215 52.037 0.151 0.000 0.894 10 A CB 0.118 19.177 19.000 0.097 0.000 1.147 10 A HN 0.436 nan 8.150 nan 0.000 0.537 11 P HA 0.373 nan 4.420 nan 0.000 0.297 11 P C 0.973 178.375 177.300 0.170 0.000 1.303 11 P CA 0.153 63.325 63.100 0.119 0.000 0.753 11 P CB 0.759 32.498 31.700 0.066 0.000 1.281 12 A N -0.607 122.264 122.820 0.085 0.000 2.019 12 A HA -0.096 4.221 4.320 -0.005 0.000 0.219 12 A C 0.952 178.575 177.584 0.066 0.000 1.164 12 A CA 1.409 53.495 52.037 0.082 0.000 0.644 12 A CB -0.740 18.267 19.000 0.011 0.000 0.805 12 A HN 0.752 nan 8.150 nan 0.000 0.449 13 E N -1.636 118.498 120.200 -0.112 0.000 2.352 13 E HA 0.694 5.041 4.350 -0.005 0.000 0.280 13 E C -1.576 174.706 176.600 -0.530 0.000 0.930 13 E CA -0.816 55.328 56.400 -0.427 0.000 0.765 13 E CB 1.223 30.760 29.700 -0.271 0.000 1.219 13 E HN 0.137 nan 8.360 nan 0.000 0.434 14 I N 1.611 121.665 120.570 -0.860 0.000 2.582 14 I HA 0.362 4.529 4.170 -0.005 0.000 0.292 14 I C -1.425 174.485 176.117 -0.345 0.000 1.066 14 I CA -0.849 60.152 61.300 -0.498 0.000 1.053 14 I CB 2.239 40.014 38.000 -0.375 0.000 1.241 14 I HN 0.577 nan 8.210 nan 0.000 0.421 15 D N 6.183 126.456 120.400 -0.211 0.000 2.386 15 D HA 0.296 4.933 4.640 -0.005 0.000 0.247 15 D C 0.399 176.630 176.300 -0.115 0.000 1.336 15 D CA -0.366 53.559 54.000 -0.124 0.000 0.976 15 D CB 1.486 42.226 40.800 -0.100 0.000 1.257 15 D HN 0.396 nan 8.370 nan 0.000 0.570 16 L N 2.778 123.957 121.223 -0.074 0.000 2.275 16 L HA -0.026 4.311 4.340 -0.005 0.000 0.215 16 L C 2.253 179.091 176.870 -0.054 0.000 1.119 16 L CA 0.565 55.369 54.840 -0.059 0.000 0.790 16 L CB -0.067 41.999 42.059 0.011 0.000 0.919 16 L HN 0.232 nan 8.230 nan 0.000 0.443 17 R N -0.275 120.173 120.500 -0.087 0.000 2.096 17 R HA -0.154 4.183 4.340 -0.005 0.000 0.235 17 R C 2.252 178.511 176.300 -0.069 0.000 1.127 17 R CA 1.029 57.069 56.100 -0.101 0.000 0.968 17 R CB -0.199 29.971 30.300 -0.216 0.000 0.861 17 R HN 0.396 nan 8.270 nan 0.000 0.440 18 Q N -0.169 119.583 119.800 -0.080 0.000 2.187 18 Q HA 0.055 4.392 4.340 -0.005 0.000 0.199 18 Q C 1.918 177.872 176.000 -0.076 0.000 0.957 18 Q CA 0.845 56.605 55.803 -0.071 0.000 0.857 18 Q CB 0.154 28.846 28.738 -0.078 0.000 0.929 18 Q HN 0.360 nan 8.270 nan 0.000 0.453 19 M N 0.019 119.557 119.600 -0.104 0.000 2.619 19 M HA 0.037 4.514 4.480 -0.005 0.000 0.251 19 M C 0.016 176.284 176.300 -0.053 0.000 1.106 19 M CA 0.536 55.769 55.300 -0.112 0.000 1.086 19 M CB -0.334 32.137 32.600 -0.214 0.000 1.465 19 M HN 0.169 nan 8.290 nan 0.000 0.506 20 R N 0.200 120.680 120.500 -0.032 0.000 3.531 20 R HA -0.129 4.209 4.340 -0.005 0.000 0.280 20 R C 0.306 176.615 176.300 0.016 0.000 1.130 20 R CA 1.031 57.129 56.100 -0.003 0.000 0.757 20 R CB -2.958 27.343 30.300 0.001 0.000 1.218 20 R HN 0.560 nan 8.270 nan 0.000 0.454 21 T N -3.334 111.231 114.554 0.018 0.000 3.215 21 T HA 0.407 4.754 4.350 -0.005 0.000 0.271 21 T C 0.454 175.198 174.700 0.073 0.000 1.012 21 T CA 0.168 62.297 62.100 0.048 0.000 0.899 21 T CB 0.487 69.385 68.868 0.050 0.000 1.089 21 T HN 0.215 nan 8.240 nan 0.000 0.552 22 V N -0.679 119.280 119.914 0.075 0.000 2.735 22 V HA 0.850 4.967 4.120 -0.005 0.000 0.310 22 V C 0.261 176.415 176.094 0.099 0.000 1.061 22 V CA -0.842 61.522 62.300 0.107 0.000 0.913 22 V CB 1.156 33.075 31.823 0.161 0.000 1.005 22 V HN 0.440 nan 8.190 nan 0.000 0.428 23 T N 1.771 116.380 114.554 0.091 0.000 2.754 23 T HA 0.568 4.916 4.350 -0.005 0.000 0.286 23 T C -2.324 172.432 174.700 0.094 0.000 0.997 23 T CA -1.182 60.960 62.100 0.070 0.000 0.982 23 T CB 0.323 69.212 68.868 0.036 0.000 1.027 23 T HN 0.707 nan 8.240 nan 0.000 0.529 24 P HA 0.212 nan 4.420 nan 0.000 0.269 24 P C 0.056 177.400 177.300 0.073 0.000 1.215 24 P CA -0.619 62.532 63.100 0.086 0.000 0.780 24 P CB 0.219 31.955 31.700 0.060 0.000 0.898 25 I N 2.760 123.371 120.570 0.068 0.000 2.775 25 I HA -0.042 4.125 4.170 -0.005 0.000 0.290 25 I C 1.198 177.320 176.117 0.009 0.000 1.203 25 I CA 0.736 62.035 61.300 -0.002 0.000 1.433 25 I CB -0.223 37.755 38.000 -0.036 0.000 1.354 25 I HN 0.338 nan 8.210 nan 0.000 0.579 26 R N 5.434 125.930 120.500 -0.008 0.000 2.797 26 R HA 0.651 4.988 4.340 -0.005 0.000 0.251 26 R C -0.636 175.600 176.300 -0.107 0.000 1.107 26 R CA -1.203 54.897 56.100 0.000 0.000 1.084 26 R CB 1.105 31.488 30.300 0.137 0.000 1.205 26 R HN 0.452 nan 8.270 nan 0.000 0.515 27 M N 1.504 121.009 119.600 -0.159 0.000 2.151 27 M HA 0.175 4.652 4.480 -0.005 0.000 0.290 27 M C 0.463 176.508 176.300 -0.425 0.000 0.965 27 M CA -0.106 55.063 55.300 -0.218 0.000 0.930 27 M CB 1.653 34.218 32.600 -0.059 0.000 1.560 27 M HN 0.596 nan 8.290 nan 0.000 0.438 28 Q N 3.798 123.223 119.800 -0.625 0.000 2.398 28 Q HA 0.390 4.727 4.340 -0.005 0.000 0.204 28 Q C 0.904 176.912 176.000 0.014 0.000 0.932 28 Q CA 0.536 55.973 55.803 -0.610 0.000 0.916 28 Q CB 0.010 28.322 28.738 -0.709 0.000 1.024 28 Q HN 1.041 nan 8.270 nan 0.000 0.504 29 G N 0.978 109.750 108.800 -0.047 0.000 2.575 29 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.267 29 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.267 29 G C 0.302 175.161 174.900 -0.069 0.000 1.264 29 G CA -0.308 44.776 45.100 -0.027 0.000 0.935 29 G HN 0.734 nan 8.290 nan 0.000 0.568 30 G N -0.750 108.018 108.800 -0.053 0.000 3.717 30 G HA2 0.506 4.463 3.960 -0.005 0.000 0.258 30 G HA3 0.506 4.463 3.960 -0.005 0.000 0.258 30 G C 0.022 174.898 174.900 -0.040 0.000 1.088 30 G CA 1.049 46.110 45.100 -0.065 0.000 1.737 30 G HN 1.633 nan 8.290 nan 0.000 0.648 31 c N 0.619 119.215 118.600 -0.006 0.000 2.608 31 c HA 0.690 5.257 4.570 -0.005 0.000 0.325 31 c C 0.993 175.113 174.090 0.050 0.000 1.147 31 c CA -0.268 56.065 56.329 0.007 0.000 1.359 31 c CB 0.908 43.462 42.510 0.073 0.000 1.912 31 c HN 0.496 nan 8.230 nan 0.000 0.466 32 G N 4.761 113.578 108.800 0.028 0.000 3.284 32 G HA2 0.401 4.358 3.960 -0.005 0.000 0.251 32 G HA3 0.401 4.358 3.960 -0.005 0.000 0.251 32 G C 0.458 175.498 174.900 0.233 0.000 0.913 32 G CA 0.565 45.728 45.100 0.104 0.000 1.947 32 G HN 1.180 nan 8.290 nan 0.000 0.635 36 A N 1.362 123.459 122.820 -1.205 0.000 1.897 36 A HA 0.082 4.400 4.320 -0.005 0.000 0.215 36 A C 1.800 178.990 177.584 -0.656 0.000 1.181 36 A CA 1.814 53.159 52.037 -1.154 0.000 0.620 36 A CB -1.278 16.772 19.000 -1.584 0.000 0.821 36 A HN 0.182 nan 8.150 nan 0.000 0.443 37 F N 0.222 119.874 119.950 -0.496 0.000 2.161 37 F HA -0.168 4.357 4.527 -0.004 0.000 0.300 37 F C 2.983 178.646 175.800 -0.228 0.000 1.089 37 F CA 1.631 59.432 58.000 -0.331 0.000 1.282 37 F CB -0.260 38.563 39.000 -0.295 0.000 1.010 37 F HN 0.282 nan 8.300 nan 0.000 0.485 38 S N -0.107 115.567 115.700 -0.044 0.000 2.368 38 S HA -0.098 4.369 4.470 -0.005 0.000 0.224 38 S C 2.394 176.969 174.600 -0.041 0.000 1.029 38 S CA 1.408 59.594 58.200 -0.024 0.000 0.988 38 S CB -0.888 62.308 63.200 -0.006 0.000 0.838 38 S HN 0.389 nan 8.310 nan 0.000 0.462 39 G N 0.587 109.331 108.800 -0.093 0.000 2.408 39 G HA2 -0.086 3.871 3.960 -0.005 0.000 0.217 39 G HA3 -0.086 3.871 3.960 -0.005 0.000 0.217 39 G C 1.463 176.306 174.900 -0.095 0.000 1.150 39 G CA 0.943 45.987 45.100 -0.093 0.000 0.776 39 G HN 0.463 nan 8.290 nan 0.000 0.542 40 V N 1.411 121.227 119.914 -0.163 0.000 2.427 40 V HA -0.087 4.030 4.120 -0.005 0.000 0.248 40 V C 3.269 179.316 176.094 -0.078 0.000 1.051 40 V CA 1.901 64.108 62.300 -0.155 0.000 1.048 40 V CB -0.576 31.073 31.823 -0.289 0.000 0.666 40 V HN 0.456 nan 8.190 nan 0.000 0.456 41 A N -0.112 122.677 122.820 -0.052 0.000 1.930 41 A HA -0.031 4.287 4.320 -0.005 0.000 0.217 41 A C 2.404 180.015 177.584 0.045 0.000 1.175 41 A CA 1.794 53.836 52.037 0.008 0.000 0.627 41 A CB -0.620 18.396 19.000 0.028 0.000 0.815 41 A HN 0.541 nan 8.150 nan 0.000 0.443 42 A N -0.872 121.975 122.820 0.045 0.000 1.898 42 A HA -0.060 4.257 4.320 -0.005 0.000 0.216 42 A C 2.305 179.949 177.584 0.100 0.000 1.181 42 A CA 2.246 54.330 52.037 0.080 0.000 0.620 42 A CB -1.163 17.884 19.000 0.079 0.000 0.819 42 A HN 0.417 nan 8.150 nan 0.000 0.442 43 T N 0.052 114.658 114.554 0.086 0.000 2.701 43 T HA -0.131 4.216 4.350 -0.005 0.000 0.263 43 T C 1.775 176.612 174.700 0.228 0.000 1.040 43 T CA 1.622 63.813 62.100 0.152 0.000 1.147 43 T CB -0.313 68.627 68.868 0.119 0.000 0.865 43 T HN 0.645 nan 8.240 nan 0.000 0.426 44 E N 0.925 121.195 120.200 0.117 0.000 2.085 44 E HA -0.143 4.204 4.350 -0.005 0.000 0.194 44 E C 2.453 179.145 176.600 0.153 0.000 0.994 44 E CA 1.292 57.748 56.400 0.094 0.000 0.801 44 E CB -0.202 29.501 29.700 0.005 0.000 0.743 44 E HN 0.334 nan 8.360 nan 0.000 0.453 45 S N 0.140 115.923 115.700 0.138 0.000 2.368 45 S HA -0.138 4.329 4.470 -0.005 0.000 0.224 45 S C 2.078 176.786 174.600 0.180 0.000 1.029 45 S CA 1.068 59.353 58.200 0.142 0.000 0.988 45 S CB -0.132 63.145 63.200 0.129 0.000 0.838 45 S HN 0.340 nan 8.310 nan 0.000 0.462 46 A N 0.008 122.949 122.820 0.203 0.000 1.902 46 A HA -0.031 4.286 4.320 -0.005 0.000 0.217 46 A C 1.921 179.636 177.584 0.219 0.000 1.181 46 A CA 1.582 53.760 52.037 0.235 0.000 0.623 46 A CB -1.148 17.935 19.000 0.139 0.000 0.818 46 A HN 0.679 nan 8.150 nan 0.000 0.443 47 Y N -0.052 120.325 120.300 0.128 0.000 2.224 47 Y HA -0.159 4.389 4.550 -0.005 0.000 0.289 47 Y C 2.221 178.179 175.900 0.096 0.000 1.146 47 Y CA 1.645 59.808 58.100 0.104 0.000 1.182 47 Y CB -0.304 38.182 38.460 0.043 0.000 0.983 47 Y HN 0.203 nan 8.280 nan 0.000 0.524 48 L N -1.288 120.066 121.223 0.220 0.000 2.027 48 L HA -0.206 4.131 4.340 -0.005 0.000 0.206 48 L C 2.667 179.594 176.870 0.095 0.000 1.074 48 L CA 1.074 55.994 54.840 0.133 0.000 0.745 48 L CB -0.802 41.316 42.059 0.099 0.000 0.898 48 L HN 0.198 nan 8.230 nan 0.000 0.433 49 A N -0.991 121.882 122.820 0.088 0.000 1.933 49 A HA -0.214 4.103 4.320 -0.005 0.000 0.218 49 A C 1.896 179.368 177.584 -0.186 0.000 1.175 49 A CA 1.627 53.639 52.037 -0.042 0.000 0.628 49 A CB -0.552 18.414 19.000 -0.056 0.000 0.814 49 A HN 0.421 nan 8.150 nan 0.000 0.444 50 Y N -1.779 118.534 120.300 0.022 0.000 2.522 50 Y HA 0.204 4.754 4.550 -0.001 0.000 0.277 50 Y C 2.305 178.207 175.900 0.002 0.000 1.104 50 Y CA 0.718 58.814 58.100 -0.008 0.000 1.260 50 Y CB 0.378 38.806 38.460 -0.054 0.000 1.151 50 Y HN 0.135 nan 8.280 nan 0.000 0.539 51 R N -0.131 120.464 120.500 0.158 0.000 2.476 51 R HA 0.126 4.464 4.340 -0.005 0.000 0.276 51 R C -0.021 176.350 176.300 0.118 0.000 0.941 51 R CA 0.120 56.299 56.100 0.132 0.000 1.088 51 R CB 0.357 30.747 30.300 0.150 0.000 1.216 51 R HN 0.225 nan 8.270 nan 0.000 0.533 52 Q N 1.106 120.967 119.800 0.102 0.000 2.457 52 Q HA -0.246 4.091 4.340 -0.005 0.000 0.283 52 Q C -0.515 175.538 176.000 0.089 0.000 1.234 52 Q CA 0.867 56.717 55.803 0.080 0.000 0.877 52 Q CB -1.209 27.563 28.738 0.057 0.000 1.250 52 Q HN 0.394 nan 8.270 nan 0.000 0.481 53 Q N 0.365 120.240 119.800 0.125 0.000 2.341 53 Q HA 0.467 4.804 4.340 -0.005 0.000 0.268 53 Q C -1.080 174.957 176.000 0.060 0.000 1.013 53 Q CA -0.258 55.609 55.803 0.107 0.000 0.798 53 Q CB 1.828 30.675 28.738 0.181 0.000 1.253 53 Q HN 0.128 nan 8.270 nan 0.000 0.457 54 S N 5.104 120.808 115.700 0.007 0.000 2.430 54 S HA 0.508 4.975 4.470 -0.005 0.000 0.289 54 S C -0.689 173.842 174.600 -0.115 0.000 1.143 54 S CA -0.431 57.752 58.200 -0.029 0.000 1.067 54 S CB 0.038 63.232 63.200 -0.010 0.000 0.964 54 S HN 0.613 nan 8.310 nan 0.000 0.485 55 L N 3.621 124.739 121.223 -0.175 0.000 2.354 55 L HA 0.575 4.913 4.340 -0.005 0.000 0.269 55 L C -0.747 176.003 176.870 -0.201 0.000 1.005 55 L CA -0.921 53.736 54.840 -0.305 0.000 0.819 55 L CB 1.994 43.713 42.059 -0.568 0.000 1.311 55 L HN 0.504 nan 8.230 nan 0.000 0.423 56 D N 2.895 123.184 120.400 -0.184 0.000 2.446 56 D HA 0.418 5.055 4.640 -0.005 0.000 0.251 56 D C -0.821 175.398 176.300 -0.135 0.000 1.137 56 D CA -0.221 53.705 54.000 -0.123 0.000 0.890 56 D CB 0.726 41.486 40.800 -0.067 0.000 1.071 56 D HN 0.261 nan 8.370 nan 0.000 0.528 57 L N 1.407 122.531 121.223 -0.164 0.000 2.421 57 L HA 0.612 4.949 4.340 -0.005 0.000 0.263 57 L C 0.802 177.580 176.870 -0.153 0.000 1.122 57 L CA -1.202 53.550 54.840 -0.146 0.000 0.804 57 L CB 1.343 43.307 42.059 -0.158 0.000 1.150 57 L HN 0.379 nan 8.230 nan 0.000 0.457 58 A N 1.212 123.962 122.820 -0.118 0.000 2.527 58 A HA 0.253 4.571 4.320 -0.005 0.000 0.313 58 A C 0.798 178.187 177.584 -0.325 0.000 1.410 58 A CA -0.450 51.490 52.037 -0.161 0.000 1.060 58 A CB -0.021 18.939 19.000 -0.067 0.000 1.137 58 A HN 0.875 nan 8.150 nan 0.000 0.542 59 E N 1.070 120.994 120.200 -0.460 0.000 2.130 59 E HA -0.265 4.082 4.350 -0.005 0.000 0.196 59 E C 1.849 178.180 176.600 -0.449 0.000 0.998 59 E CA 1.795 57.797 56.400 -0.662 0.000 0.806 59 E CB -0.069 28.849 29.700 -1.304 0.000 0.738 59 E HN 0.830 nan 8.360 nan 0.000 0.459 60 Q N 0.723 120.371 119.800 -0.253 0.000 2.181 60 Q HA -0.209 4.128 4.340 -0.005 0.000 0.205 60 Q C 1.916 177.519 176.000 -0.662 0.000 0.980 60 Q CA 1.818 57.465 55.803 -0.260 0.000 0.862 60 Q CB -0.093 28.582 28.738 -0.105 0.000 0.905 60 Q HN 0.448 nan 8.270 nan 0.000 0.429 61 E N -0.663 118.963 120.200 -0.956 0.000 2.077 61 E HA -0.187 4.160 4.350 -0.005 0.000 0.193 61 E C 1.787 178.044 176.600 -0.572 0.000 0.989 61 E CA 1.123 56.968 56.400 -0.925 0.000 0.800 61 E CB -0.134 29.237 29.700 -0.550 0.000 0.746 61 E HN 0.446 nan 8.360 nan 0.000 0.452 62 L N 0.178 121.083 121.223 -0.530 0.000 2.017 62 L HA -0.182 4.156 4.340 -0.005 0.000 0.208 62 L C 2.569 179.296 176.870 -0.237 0.000 1.073 62 L CA 0.781 55.319 54.840 -0.504 0.000 0.745 62 L CB -0.431 41.300 42.059 -0.547 0.000 0.894 62 L HN 0.113 nan 8.230 nan 0.000 0.432 63 V N 0.034 119.814 119.914 -0.223 0.000 2.287 63 V HA -0.324 3.793 4.120 -0.005 0.000 0.248 63 V C 2.046 178.163 176.094 0.038 0.000 1.053 63 V CA 2.125 64.443 62.300 0.031 0.000 1.027 63 V CB -0.474 31.354 31.823 0.008 0.000 0.646 63 V HN 0.466 nan 8.190 nan 0.000 0.447 64 D N -1.386 118.980 120.400 -0.057 0.000 2.183 64 D HA -0.050 4.587 4.640 -0.005 0.000 0.205 64 D C 2.007 178.299 176.300 -0.013 0.000 0.962 64 D CA 1.386 55.390 54.000 0.006 0.000 0.849 64 D CB -0.153 40.700 40.800 0.089 0.000 0.978 64 D HN 0.471 nan 8.370 nan 0.000 0.488 65 c N 0.327 118.859 118.600 -0.112 0.000 2.513 65 c HA 0.388 4.955 4.570 -0.005 0.000 0.292 65 c C 2.597 176.592 174.090 -0.158 0.000 1.359 65 c CA 0.360 56.625 56.329 -0.108 0.000 1.778 65 c CB -0.373 42.062 42.510 -0.125 0.000 2.180 65 c HN 0.311 nan 8.230 nan 0.000 0.509 66 A N -0.426 122.198 122.820 -0.326 0.000 2.081 66 A HA 0.207 4.524 4.320 -0.005 0.000 0.214 66 A C 1.226 178.759 177.584 -0.085 0.000 1.158 66 A CA 0.970 52.894 52.037 -0.187 0.000 0.724 66 A CB -0.152 18.702 19.000 -0.243 0.000 0.826 66 A HN 0.446 nan 8.150 nan 0.000 0.463 67 S N -1.275 114.368 115.700 -0.095 0.000 2.532 67 S HA 0.388 4.855 4.470 -0.005 0.000 0.301 67 S C 0.397 174.854 174.600 -0.237 0.000 1.083 67 S CA -0.611 57.434 58.200 -0.258 0.000 1.025 67 S CB 1.078 64.100 63.200 -0.296 0.000 1.056 67 S HN 0.294 nan 8.310 nan 0.000 0.494 68 Q N 1.776 121.330 119.800 -0.410 0.000 2.435 68 Q HA 0.033 4.370 4.340 -0.005 0.000 0.207 68 Q C -0.406 175.477 176.000 -0.196 0.000 0.956 68 Q CA 0.835 56.468 55.803 -0.284 0.000 0.917 68 Q CB -0.184 28.395 28.738 -0.265 0.000 0.997 68 Q HN 0.872 nan 8.270 nan 0.000 0.497 69 H N -4.401 114.671 119.070 0.003 0.000 2.927 69 H HA 0.392 4.946 4.556 -0.004 0.000 0.213 69 H C 0.808 176.217 175.328 0.134 0.000 1.363 69 H CA -0.125 55.980 56.048 0.095 0.000 1.369 69 H CB -0.505 29.296 29.762 0.066 0.000 2.040 69 H HN -0.006 nan 8.280 nan 0.000 0.544 70 G N -0.407 108.529 108.800 0.227 0.000 2.471 70 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.219 70 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.219 70 G C 0.914 176.074 174.900 0.433 0.000 1.125 70 G CA 0.906 46.247 45.100 0.401 0.000 0.775 70 G HN 0.605 nan 8.290 nan 0.000 0.548 71 c N 0.053 118.766 118.600 0.187 0.000 2.697 71 c HA 0.298 4.865 4.570 -0.005 0.000 0.267 71 c C 1.094 174.999 174.090 -0.309 0.000 1.278 71 c CA -0.239 56.067 56.329 -0.039 0.000 1.708 71 c CB -1.142 41.252 42.510 -0.194 0.000 1.860 71 c HN 0.543 nan 8.230 nan 0.000 0.589 72 H N 0.035 119.216 119.070 0.186 0.000 2.512 72 H HA 0.439 4.992 4.556 -0.005 0.000 0.276 72 H C 1.043 176.399 175.328 0.046 0.000 1.126 72 H CA 0.841 56.936 56.048 0.078 0.000 1.060 72 H CB -0.019 29.734 29.762 -0.015 0.000 1.646 72 H HN 0.399 nan 8.280 nan 0.000 0.571 73 G N 0.246 109.157 108.800 0.186 0.000 2.690 73 G HA2 -0.013 3.944 3.960 -0.005 0.000 0.686 73 G HA3 -0.013 3.944 3.960 -0.005 0.000 0.686 73 G C -1.296 173.417 174.900 -0.312 0.000 1.277 73 G CA -0.308 44.817 45.100 0.041 0.000 0.799 73 G HN 0.342 nan 8.290 nan 0.000 0.613 74 D N -1.539 118.380 120.400 -0.801 0.000 2.738 74 D HA 0.618 5.255 4.640 -0.005 0.000 0.308 74 D C 0.763 176.706 176.300 -0.595 0.000 1.311 74 D CA 0.473 53.930 54.000 -0.906 0.000 0.799 74 D CB 1.178 40.950 40.800 -1.714 0.000 1.332 74 D HN 1.080 nan 8.370 nan 0.000 0.441 75 T N -0.835 113.459 114.554 -0.432 0.000 2.868 75 T HA 0.377 4.724 4.350 -0.005 0.000 0.292 75 T C 2.023 176.656 174.700 -0.112 0.000 1.028 75 T CA -0.429 61.531 62.100 -0.233 0.000 1.059 75 T CB 0.572 69.308 68.868 -0.219 0.000 0.991 75 T HN 0.370 nan 8.240 nan 0.000 0.531 76 I N 1.601 122.097 120.570 -0.123 0.000 2.179 76 I HA -0.035 4.132 4.170 -0.005 0.000 0.242 76 I C -0.644 175.273 176.117 -0.332 0.000 1.088 76 I CA 0.861 62.059 61.300 -0.171 0.000 1.357 76 I CB -1.173 36.675 38.000 -0.253 0.000 1.051 76 I HN 0.537 nan 8.210 nan 0.000 0.409 77 P HA -0.164 nan 4.420 nan 0.000 0.220 77 P C 1.442 178.580 177.300 -0.270 0.000 1.148 77 P CA 1.131 63.952 63.100 -0.465 0.000 0.803 77 P CB -0.034 31.514 31.700 -0.254 0.000 0.782 78 R N 0.197 120.602 120.500 -0.159 0.000 2.096 78 R HA -0.116 4.221 4.340 -0.005 0.000 0.240 78 R C 2.276 178.610 176.300 0.057 0.000 1.139 78 R CA 2.335 58.386 56.100 -0.081 0.000 0.952 78 R CB -1.542 28.622 30.300 -0.228 0.000 0.854 78 R HN 0.174 nan 8.270 nan 0.000 0.436 79 G N -0.063 108.844 108.800 0.177 0.000 2.394 79 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.215 79 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.215 79 G C 1.538 176.432 174.900 -0.009 0.000 1.165 79 G CA 0.814 46.025 45.100 0.184 0.000 0.784 79 G HN 0.325 nan 8.290 nan 0.000 0.535 80 I N 0.567 121.026 120.570 -0.185 0.000 2.252 80 I HA -0.125 4.042 4.170 -0.005 0.000 0.245 80 I C 2.715 178.629 176.117 -0.339 0.000 1.102 80 I CA 1.104 62.212 61.300 -0.319 0.000 1.385 80 I CB -0.228 37.423 38.000 -0.582 0.000 1.064 80 I HN 0.248 nan 8.210 nan 0.000 0.414 81 E N 0.000 119.986 120.200 -0.357 0.000 2.106 81 E HA -0.262 4.085 4.350 -0.005 0.000 0.192 81 E C 2.047 178.560 176.600 -0.144 0.000 0.984 81 E CA 1.249 57.480 56.400 -0.282 0.000 0.806 81 E CB -0.189 29.456 29.700 -0.091 0.000 0.750 81 E HN 0.510 nan 8.360 nan 0.000 0.458 82 Y N 1.422 121.667 120.300 -0.092 0.000 2.145 82 Y HA -0.230 4.319 4.550 -0.002 0.000 0.286 82 Y C 2.014 177.887 175.900 -0.045 0.000 1.145 82 Y CA 1.536 59.627 58.100 -0.015 0.000 1.148 82 Y CB -0.090 38.376 38.460 0.009 0.000 0.981 82 Y HN -0.067 nan 8.280 nan 0.000 0.507 83 I N 0.278 120.890 120.570 0.069 0.000 2.208 83 I HA -0.375 3.792 4.170 -0.005 0.000 0.245 83 I C 2.628 178.689 176.117 -0.092 0.000 1.097 83 I CA 1.925 63.230 61.300 0.009 0.000 1.363 83 I CB -0.576 37.440 38.000 0.027 0.000 1.051 83 I HN 0.373 nan 8.210 nan 0.000 0.413 84 Q N 0.507 120.200 119.800 -0.178 0.000 2.050 84 Q HA -0.246 4.091 4.340 -0.005 0.000 0.202 84 Q C 2.069 177.939 176.000 -0.217 0.000 0.980 84 Q CA 1.938 57.604 55.803 -0.229 0.000 0.840 84 Q CB -0.061 28.455 28.738 -0.371 0.000 0.898 84 Q HN 0.634 nan 8.270 nan 0.000 0.424 85 H N -1.037 117.967 119.070 -0.109 0.000 2.482 85 H HA 0.124 4.674 4.556 -0.010 0.000 0.286 85 H C 1.215 176.422 175.328 -0.200 0.000 1.017 85 H CA 0.904 56.871 56.048 -0.135 0.000 1.322 85 H CB 0.469 30.155 29.762 -0.127 0.000 1.426 85 H HN 0.315 nan 8.280 nan 0.000 0.546 86 N N -0.303 118.264 118.700 -0.221 0.000 2.317 86 N HA 0.115 4.852 4.740 -0.005 0.000 0.199 86 N C 0.643 176.038 175.510 -0.191 0.000 1.145 86 N CA 0.753 53.625 53.050 -0.297 0.000 0.882 86 N CB 1.889 39.966 38.487 -0.683 0.000 1.113 86 N HN 0.318 nan 8.380 nan 0.000 0.486 87 G N 1.597 110.314 108.800 -0.138 0.000 2.880 87 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.617 87 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.617 87 G C -0.883 174.036 174.900 0.032 0.000 1.493 87 G CA -0.206 44.873 45.100 -0.034 0.000 0.916 87 G HN 0.218 nan 8.290 nan 0.000 0.553 88 V N 1.319 121.296 119.914 0.105 0.000 2.789 88 V HA 0.786 4.903 4.120 -0.005 0.000 0.311 88 V C 0.870 177.063 176.094 0.166 0.000 1.073 88 V CA 0.145 62.534 62.300 0.148 0.000 0.921 88 V CB 1.790 33.680 31.823 0.111 0.000 1.009 88 V HN 2.128 nan 8.190 nan 0.000 0.426 89 V N 3.871 123.878 119.914 0.157 0.000 3.336 89 V HA 0.564 4.681 4.120 -0.005 0.000 0.304 89 V C 0.148 176.353 176.094 0.185 0.000 1.073 89 V CA -0.447 61.960 62.300 0.178 0.000 1.074 89 V CB 0.775 32.695 31.823 0.162 0.000 1.161 89 V HN 0.979 nan 8.190 nan 0.000 0.460 90 Q N 0.063 119.999 119.800 0.227 0.000 2.394 90 Q HA 0.142 4.479 4.340 -0.005 0.000 0.248 90 Q C 0.986 177.124 176.000 0.230 0.000 0.992 90 Q CA 0.209 56.126 55.803 0.189 0.000 0.888 90 Q CB 0.940 29.825 28.738 0.245 0.000 1.257 90 Q HN 0.919 nan 8.270 nan 0.000 0.462 91 E N 1.037 121.296 120.200 0.099 0.000 2.108 91 E HA -0.292 4.055 4.350 -0.005 0.000 0.203 91 E C 1.647 178.309 176.600 0.104 0.000 1.022 91 E CA 2.359 58.807 56.400 0.080 0.000 0.823 91 E CB -0.097 29.615 29.700 0.020 0.000 0.744 91 E HN 0.668 nan 8.360 nan 0.000 0.456 92 S N -1.452 114.278 115.700 0.050 0.000 2.555 92 S HA -0.110 4.357 4.470 -0.005 0.000 0.230 92 S C 1.444 175.916 174.600 -0.213 0.000 0.978 92 S CA 0.621 58.760 58.200 -0.103 0.000 0.934 92 S CB -0.427 62.646 63.200 -0.211 0.000 0.766 92 S HN 0.395 nan 8.310 nan 0.000 0.533 93 Y N -0.418 119.933 120.300 0.084 0.000 2.462 93 Y HA 0.400 4.947 4.550 -0.004 0.000 0.261 93 Y C 0.221 176.193 175.900 0.119 0.000 1.146 93 Y CA -0.319 57.831 58.100 0.083 0.000 1.283 93 Y CB 0.344 38.859 38.460 0.091 0.000 1.090 93 Y HN 0.393 nan 8.280 nan 0.000 0.526 94 Y N 0.958 121.333 120.300 0.125 0.000 2.555 94 Y HA 0.337 4.884 4.550 -0.005 0.000 0.307 94 Y C -0.540 175.396 175.900 0.060 0.000 1.138 94 Y CA -1.687 56.463 58.100 0.082 0.000 1.335 94 Y CB -0.262 38.250 38.460 0.088 0.000 1.115 94 Y HN -0.117 nan 8.280 nan 0.000 0.565 95 R N 1.542 122.208 120.500 0.276 0.000 2.582 95 R HA 0.176 4.513 4.340 -0.005 0.000 0.271 95 R C -0.816 175.615 176.300 0.218 0.000 1.078 95 R CA -0.620 55.594 56.100 0.191 0.000 1.127 95 R CB 1.111 31.475 30.300 0.107 0.000 1.038 95 R HN 0.579 nan 8.270 nan 0.000 0.500 96 Y N 1.546 121.881 120.300 0.058 0.000 2.359 96 Y HA 0.069 4.615 4.550 -0.005 0.000 0.334 96 Y C 1.063 176.997 175.900 0.056 0.000 1.058 96 Y CA -0.187 57.941 58.100 0.046 0.000 1.244 96 Y CB 0.768 39.261 38.460 0.057 0.000 1.187 96 Y HN 0.397 nan 8.280 nan 0.000 0.510 97 V N 2.246 121.875 119.914 -0.474 0.000 3.477 97 V HA 0.428 4.545 4.120 -0.005 0.000 0.297 97 V C 0.948 176.742 176.094 -0.501 0.000 1.433 97 V CA 0.004 62.097 62.300 -0.345 0.000 1.052 97 V CB -0.341 31.391 31.823 -0.153 0.000 0.895 97 V HN 1.250 nan 8.190 nan 0.000 0.438 98 A N 1.154 123.339 122.820 -1.058 0.000 2.822 98 A HA -0.194 4.123 4.320 -0.005 0.000 0.287 98 A C 0.465 177.895 177.584 -0.257 0.000 1.479 98 A CA 1.682 53.357 52.037 -0.603 0.000 0.779 98 A CB -2.049 16.800 19.000 -0.250 0.000 1.022 98 A HN 1.453 nan 8.150 nan 0.000 0.532 99 R N -1.646 118.718 120.500 -0.226 0.000 2.663 99 R HA 0.706 5.044 4.340 -0.005 0.000 0.267 99 R C -0.854 175.415 176.300 -0.052 0.000 1.038 99 R CA -0.660 55.380 56.100 -0.099 0.000 0.886 99 R CB 0.541 30.801 30.300 -0.067 0.000 1.249 99 R HN 0.289 nan 8.270 nan 0.000 0.463 100 E N 1.533 121.737 120.200 0.008 0.000 2.360 100 E HA 0.157 4.504 4.350 -0.005 0.000 0.269 100 E C -0.597 176.027 176.600 0.040 0.000 1.022 100 E CA -0.165 56.263 56.400 0.046 0.000 0.887 100 E CB 0.919 30.677 29.700 0.097 0.000 0.990 100 E HN 0.440 nan 8.360 nan 0.000 0.426 101 Q N 1.012 120.842 119.800 0.051 0.000 2.495 101 Q HA 0.383 4.721 4.340 -0.005 0.000 0.287 101 Q C -0.863 175.178 176.000 0.068 0.000 1.078 101 Q CA -0.931 54.905 55.803 0.055 0.000 0.793 101 Q CB 1.952 30.732 28.738 0.070 0.000 1.459 101 Q HN 0.360 nan 8.270 nan 0.000 0.422 102 S N 0.585 116.319 115.700 0.055 0.000 2.560 102 S HA -0.013 4.454 4.470 -0.005 0.000 0.284 102 S C 0.076 174.732 174.600 0.092 0.000 1.327 102 S CA -0.455 57.780 58.200 0.058 0.000 1.055 102 S CB 0.362 63.584 63.200 0.037 0.000 0.868 102 S HN 0.639 nan 8.310 nan 0.000 0.506 103 c N 5.149 123.809 118.600 0.101 0.000 2.517 103 c HA 0.125 4.692 4.570 -0.005 0.000 0.403 103 c C 0.804 174.970 174.090 0.126 0.000 1.467 103 c CA -0.017 56.405 56.329 0.155 0.000 1.542 103 c CB -1.330 41.253 42.510 0.122 0.000 2.482 103 c HN 0.763 nan 8.230 nan 0.000 0.610 104 R N 4.284 124.871 120.500 0.144 0.000 2.643 104 R HA 0.592 4.930 4.340 -0.005 0.000 0.272 104 R C -0.340 175.980 176.300 0.034 0.000 0.995 104 R CA -0.682 55.384 56.100 -0.057 0.000 1.032 104 R CB 0.856 30.884 30.300 -0.453 0.000 1.126 104 R HN 0.578 nan 8.270 nan 0.000 0.505 105 R N 2.296 122.790 120.500 -0.010 0.000 2.494 105 R HA 0.274 4.611 4.340 -0.005 0.000 0.284 105 R C -2.308 173.992 176.300 0.000 0.000 1.525 105 R CA -1.647 54.477 56.100 0.040 0.000 1.460 105 R CB 0.681 31.006 30.300 0.043 0.000 1.134 105 R HN 0.583 nan 8.270 nan 0.000 0.592 106 P HA 0.111 nan 4.420 nan 0.000 0.274 106 P C -0.281 177.031 177.300 0.020 0.000 1.237 106 P CA -0.538 62.567 63.100 0.008 0.000 0.793 106 P CB 0.816 32.547 31.700 0.052 0.000 0.977 107 N N 0.655 119.371 118.700 0.027 0.000 2.421 107 N HA 0.392 5.129 4.740 -0.005 0.000 0.260 107 N C -1.173 174.310 175.510 -0.046 0.000 1.173 107 N CA -0.044 53.007 53.050 0.001 0.000 0.960 107 N CB -0.804 37.696 38.487 0.021 0.000 1.273 107 N HN 0.550 nan 8.380 nan 0.000 0.497 108 A N 2.672 125.407 122.820 -0.143 0.000 2.605 108 A HA 0.335 4.652 4.320 -0.005 0.000 0.294 108 A C -0.806 176.611 177.584 -0.278 0.000 1.062 108 A CA -0.798 51.020 52.037 -0.364 0.000 0.682 108 A CB 0.915 19.617 19.000 -0.496 0.000 1.278 108 A HN 0.602 nan 8.150 nan 0.000 0.410 109 Q N 0.706 120.306 119.800 -0.333 0.000 2.364 109 Q HA 0.394 4.731 4.340 -0.005 0.000 0.267 109 Q C -0.277 175.526 176.000 -0.328 0.000 0.999 109 Q CA 0.305 55.920 55.803 -0.314 0.000 0.886 109 Q CB 0.487 29.038 28.738 -0.312 0.000 1.243 109 Q HN 0.618 nan 8.270 nan 0.000 0.415 110 R N 2.395 122.645 120.500 -0.416 0.000 2.732 110 R HA 0.480 4.817 4.340 -0.005 0.000 0.278 110 R C -1.195 174.725 176.300 -0.633 0.000 0.976 110 R CA -0.546 55.363 56.100 -0.318 0.000 0.963 110 R CB 1.274 31.484 30.300 -0.150 0.000 1.150 110 R HN 0.464 nan 8.270 nan 0.000 0.478 111 F N 0.061 119.983 119.950 -0.046 0.000 2.493 111 F HA 0.534 5.058 4.527 -0.005 0.000 0.329 111 F C 0.802 176.629 175.800 0.046 0.000 1.126 111 F CA -0.561 57.425 58.000 -0.023 0.000 0.937 111 F CB 2.178 41.053 39.000 -0.208 0.000 1.146 111 F HN 0.592 nan 8.300 nan 0.000 0.442 112 G N 2.388 111.321 108.800 0.223 0.000 3.016 112 G HA2 0.847 4.804 3.960 -0.005 0.000 0.270 112 G HA3 0.847 4.804 3.960 -0.005 0.000 0.270 112 G C -1.130 173.881 174.900 0.185 0.000 1.352 112 G CA -0.928 44.258 45.100 0.144 0.000 1.060 112 G HN 0.747 nan 8.290 nan 0.000 0.538 113 I N -3.667 116.945 120.570 0.070 0.000 3.074 113 I HA 0.598 4.765 4.170 -0.005 0.000 0.310 113 I C 0.478 176.587 176.117 -0.014 0.000 1.153 113 I CA -0.917 60.395 61.300 0.021 0.000 0.993 113 I CB 1.995 40.010 38.000 0.025 0.000 1.237 113 I HN 0.342 nan 8.210 nan 0.000 0.443 114 S N 1.214 116.894 115.700 -0.033 0.000 2.388 114 S HA 0.168 4.635 4.470 -0.005 0.000 0.223 114 S C 0.548 175.144 174.600 -0.006 0.000 1.034 114 S CA 0.604 58.787 58.200 -0.029 0.000 0.963 114 S CB -0.333 62.836 63.200 -0.051 0.000 0.827 114 S HN 0.773 nan 8.310 nan 0.000 0.481 115 N N -1.184 117.526 118.700 0.017 0.000 3.339 115 N HA 0.330 5.067 4.740 -0.005 0.000 0.275 115 N C -2.087 173.525 175.510 0.170 0.000 1.514 115 N CA -0.443 52.650 53.050 0.071 0.000 0.879 115 N CB 1.440 39.933 38.487 0.010 0.000 1.557 115 N HN 0.203 nan 8.380 nan 0.000 0.524 116 Y N -1.387 118.904 120.300 -0.016 0.000 2.689 116 Y HA 0.747 5.294 4.550 -0.005 0.000 0.333 116 Y C -0.974 174.957 175.900 0.052 0.000 1.208 116 Y CA -1.379 56.733 58.100 0.021 0.000 1.055 116 Y CB 0.426 38.901 38.460 0.024 0.000 1.304 116 Y HN 0.793 nan 8.280 nan 0.000 0.455 117 c N 0.567 119.116 118.600 -0.084 0.000 3.288 117 c HA 0.769 5.336 4.570 -0.005 0.000 0.318 117 c C -1.330 172.798 174.090 0.063 0.000 1.356 117 c CA -0.756 55.485 56.329 -0.146 0.000 1.359 117 c CB 1.631 44.093 42.510 -0.080 0.000 1.688 117 c HN 1.215 nan 8.230 nan 0.000 0.467 118 Q N 0.772 120.582 119.800 0.017 0.000 2.282 118 Q HA 0.648 4.985 4.340 -0.005 0.000 0.260 118 Q C -0.929 175.059 176.000 -0.020 0.000 0.964 118 Q CA -0.647 55.137 55.803 -0.031 0.000 0.880 118 Q CB 1.242 29.959 28.738 -0.035 0.000 1.286 118 Q HN 0.789 nan 8.270 nan 0.000 0.445 119 I N 5.011 125.541 120.570 -0.067 0.000 2.293 119 I HA 0.122 4.289 4.170 -0.005 0.000 0.299 119 I C -0.920 175.191 176.117 -0.011 0.000 1.153 119 I CA -0.039 61.240 61.300 -0.035 0.000 1.302 119 I CB -0.332 37.629 38.000 -0.065 0.000 1.460 119 I HN 0.525 nan 8.210 nan 0.000 0.552 120 Y N 8.733 128.975 120.300 -0.097 0.000 2.457 120 Y HA 0.540 5.088 4.550 -0.003 0.000 0.343 120 Y C -2.303 173.560 175.900 -0.062 0.000 0.994 120 Y CA -2.070 55.975 58.100 -0.090 0.000 1.031 120 Y CB 1.795 40.209 38.460 -0.076 0.000 1.246 120 Y HN 0.337 nan 8.280 nan 0.000 0.449 121 P HA 0.224 nan 4.420 nan 0.000 0.272 121 P C -2.818 174.205 177.300 -0.463 0.000 1.240 121 P CA -1.250 61.199 63.100 -1.085 0.000 0.791 121 P CB -0.014 31.218 31.700 -0.780 0.000 0.978 122 P HA 0.046 nan 4.420 nan 0.000 0.260 122 P C -0.026 177.183 177.300 -0.153 0.000 1.172 122 P CA 0.736 63.705 63.100 -0.219 0.000 0.760 122 P CB 0.068 31.645 31.700 -0.204 0.000 0.773 123 N N 2.275 120.916 118.700 -0.098 0.000 2.812 123 N HA 0.193 4.930 4.740 -0.005 0.000 0.262 123 N C 0.559 176.072 175.510 0.005 0.000 1.241 123 N CA -0.265 52.753 53.050 -0.053 0.000 0.854 123 N CB 1.119 39.564 38.487 -0.069 0.000 1.506 123 N HN 0.178 nan 8.380 nan 0.000 0.576 124 A N 3.237 126.097 122.820 0.066 0.000 1.940 124 A HA -0.194 4.124 4.320 -0.005 0.000 0.219 124 A C 1.736 179.402 177.584 0.137 0.000 1.176 124 A CA 1.424 53.581 52.037 0.200 0.000 0.631 124 A CB -0.257 18.899 19.000 0.260 0.000 0.814 124 A HN 0.712 nan 8.150 nan 0.000 0.446 125 N N 0.061 118.781 118.700 0.032 0.000 2.104 125 N HA -0.124 4.613 4.740 -0.005 0.000 0.190 125 N C 1.523 177.039 175.510 0.010 0.000 1.024 125 N CA 1.306 54.351 53.050 -0.008 0.000 0.853 125 N CB -0.241 38.232 38.487 -0.023 0.000 1.008 125 N HN 0.343 nan 8.380 nan 0.000 0.424 126 K N 1.009 121.416 120.400 0.012 0.000 2.155 126 K HA 0.081 4.398 4.320 -0.005 0.000 0.203 126 K C 2.138 178.755 176.600 0.029 0.000 1.052 126 K CA 0.260 56.554 56.287 0.011 0.000 0.948 126 K CB -0.327 32.167 32.500 -0.010 0.000 0.728 126 K HN 0.293 nan 8.250 nan 0.000 0.448 127 I N 0.697 121.291 120.570 0.040 0.000 2.163 127 I HA -0.301 3.866 4.170 -0.005 0.000 0.243 127 I C 2.453 178.645 176.117 0.124 0.000 1.085 127 I CA 1.327 62.649 61.300 0.036 0.000 1.347 127 I CB -0.264 37.687 38.000 -0.081 0.000 1.044 127 I HN 0.130 nan 8.210 nan 0.000 0.408 128 R N 0.741 121.330 120.500 0.148 0.000 2.091 128 R HA -0.186 4.151 4.340 -0.005 0.000 0.238 128 R C 2.182 178.564 176.300 0.137 0.000 1.136 128 R CA 1.590 57.727 56.100 0.062 0.000 0.959 128 R CB -0.346 29.760 30.300 -0.324 0.000 0.856 128 R HN 0.480 nan 8.270 nan 0.000 0.437 129 E N 0.320 120.568 120.200 0.080 0.000 2.150 129 E HA -0.139 4.208 4.350 -0.005 0.000 0.193 129 E C 1.982 178.642 176.600 0.100 0.000 0.985 129 E CA 1.023 57.473 56.400 0.084 0.000 0.814 129 E CB -0.044 29.684 29.700 0.047 0.000 0.752 129 E HN 0.362 nan 8.360 nan 0.000 0.466 130 A N 1.036 123.914 122.820 0.096 0.000 1.930 130 A HA -0.119 4.199 4.320 -0.005 0.000 0.217 130 A C 2.158 179.827 177.584 0.141 0.000 1.175 130 A CA 0.842 52.938 52.037 0.098 0.000 0.627 130 A CB -0.520 18.524 19.000 0.074 0.000 0.815 130 A HN 0.116 nan 8.150 nan 0.000 0.443 131 L N -0.650 120.686 121.223 0.188 0.000 2.042 131 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 131 L C 3.081 180.123 176.870 0.285 0.000 1.076 131 L CA 1.194 56.180 54.840 0.243 0.000 0.749 131 L CB -0.530 41.722 42.059 0.322 0.000 0.893 131 L HN 0.429 nan 8.230 nan 0.000 0.432 132 A N -0.637 122.342 122.820 0.265 0.000 1.930 132 A HA -0.256 4.061 4.320 -0.005 0.000 0.217 132 A C 2.222 179.872 177.584 0.110 0.000 1.175 132 A CA 1.781 53.971 52.037 0.254 0.000 0.627 132 A CB -0.453 18.668 19.000 0.202 0.000 0.815 132 A HN 0.394 nan 8.150 nan 0.000 0.443 133 Q N 0.003 119.841 119.800 0.063 0.000 2.123 133 Q HA -0.094 4.243 4.340 -0.005 0.000 0.199 133 Q C 2.006 177.957 176.000 -0.082 0.000 0.966 133 Q CA 2.604 58.396 55.803 -0.018 0.000 0.845 133 Q CB -0.491 28.268 28.738 0.035 0.000 0.907 133 Q HN 0.687 nan 8.270 nan 0.000 0.439 134 T N -4.586 109.981 114.554 0.022 0.000 3.015 134 T HA 0.083 4.430 4.350 -0.005 0.000 0.250 134 T C 0.104 174.814 174.700 0.018 0.000 1.057 134 T CA 0.446 62.596 62.100 0.084 0.000 1.066 134 T CB -0.421 68.582 68.868 0.224 0.000 0.959 134 T HN 0.572 nan 8.240 nan 0.000 0.488 135 H N 0.807 119.883 119.070 0.011 0.000 2.776 135 H HA -0.120 4.433 4.556 -0.004 0.000 0.300 135 H C -0.741 174.605 175.328 0.029 0.000 1.161 135 H CA 0.089 56.133 56.048 -0.006 0.000 1.147 135 H CB -1.770 27.949 29.762 -0.071 0.000 1.366 135 H HN 0.367 nan 8.280 nan 0.000 0.397 136 S N -0.114 115.704 115.700 0.196 0.000 2.500 136 S HA 0.639 5.106 4.470 -0.005 0.000 0.301 136 S C 0.198 174.889 174.600 0.152 0.000 1.092 136 S CA -0.307 57.999 58.200 0.176 0.000 1.030 136 S CB 2.059 65.389 63.200 0.218 0.000 1.031 136 S HN 0.531 nan 8.310 nan 0.000 0.483 137 A N 2.971 125.873 122.820 0.135 0.000 2.540 137 A HA 0.383 4.700 4.320 -0.005 0.000 0.239 137 A C -0.151 177.497 177.584 0.106 0.000 1.061 137 A CA 0.154 52.263 52.037 0.120 0.000 0.758 137 A CB -0.398 18.672 19.000 0.116 0.000 0.991 137 A HN 0.795 nan 8.150 nan 0.000 0.502 138 I N 2.033 122.651 120.570 0.081 0.000 2.339 138 I HA 0.405 4.572 4.170 -0.005 0.000 0.290 138 I C 0.763 176.912 176.117 0.054 0.000 0.994 138 I CA -0.258 61.081 61.300 0.064 0.000 1.191 138 I CB 1.617 39.625 38.000 0.014 0.000 1.343 138 I HN 0.724 nan 8.210 nan 0.000 0.458 139 A N 7.118 130.004 122.820 0.111 0.000 2.409 139 A HA 0.602 4.919 4.320 -0.005 0.000 0.262 139 A C -0.129 177.550 177.584 0.158 0.000 1.113 139 A CA -0.247 51.867 52.037 0.128 0.000 0.790 139 A CB 0.360 19.460 19.000 0.168 0.000 1.046 139 A HN 0.650 nan 8.150 nan 0.000 0.496 140 V N 0.767 120.731 119.914 0.084 0.000 3.130 140 V HA 0.712 4.829 4.120 -0.005 0.000 0.310 140 V C -0.682 175.466 176.094 0.089 0.000 1.158 140 V CA -1.138 61.198 62.300 0.060 0.000 1.029 140 V CB 1.871 33.637 31.823 -0.096 0.000 1.057 140 V HN 0.627 nan 8.190 nan 0.000 0.436 141 I N 3.630 124.283 120.570 0.139 0.000 2.336 141 I HA 0.520 4.687 4.170 -0.005 0.000 0.292 141 I C -0.072 176.132 176.117 0.145 0.000 0.991 141 I CA -0.344 61.050 61.300 0.156 0.000 1.227 141 I CB 1.394 39.499 38.000 0.175 0.000 1.366 141 I HN 0.814 nan 8.210 nan 0.000 0.466 142 I N 1.972 122.608 120.570 0.110 0.000 2.441 142 I HA 0.743 4.910 4.170 -0.005 0.000 0.295 142 I C 0.347 176.522 176.117 0.096 0.000 0.994 142 I CA -0.678 60.667 61.300 0.074 0.000 1.144 142 I CB 1.977 39.959 38.000 -0.031 0.000 1.314 142 I HN 0.564 nan 8.210 nan 0.000 0.445 143 G N 7.219 116.060 108.800 0.068 0.000 2.504 143 G HA2 0.594 4.551 3.960 -0.005 0.000 0.326 143 G HA3 0.594 4.551 3.960 -0.005 0.000 0.326 143 G C -0.488 174.296 174.900 -0.194 0.000 1.073 143 G CA -0.542 44.441 45.100 -0.195 0.000 1.030 143 G HN 0.628 nan 8.290 nan 0.000 0.448 144 I N 2.350 122.770 120.570 -0.251 0.000 2.312 144 I HA 0.201 4.368 4.170 -0.005 0.000 0.291 144 I C 1.014 177.039 176.117 -0.153 0.000 1.031 144 I CA -0.426 60.742 61.300 -0.220 0.000 1.293 144 I CB 1.828 39.577 38.000 -0.419 0.000 1.403 144 I HN 0.470 nan 8.210 nan 0.000 0.484 145 K N 2.646 123.001 120.400 -0.076 0.000 2.323 145 K HA 0.038 4.355 4.320 -0.005 0.000 0.197 145 K C 0.076 176.688 176.600 0.021 0.000 1.043 145 K CA 0.491 56.757 56.287 -0.035 0.000 0.997 145 K CB 0.249 32.745 32.500 -0.008 0.000 0.807 145 K HN 0.491 nan 8.250 nan 0.000 0.497 146 D N 1.060 121.490 120.400 0.050 0.000 2.438 146 D HA 0.137 4.774 4.640 -0.005 0.000 0.257 146 D C 0.585 176.977 176.300 0.152 0.000 1.148 146 D CA -0.181 53.880 54.000 0.101 0.000 0.902 146 D CB 0.673 41.542 40.800 0.116 0.000 1.062 146 D HN -0.068 nan 8.370 nan 0.000 0.518 147 L N 1.991 123.297 121.223 0.139 0.000 2.217 147 L HA -0.073 4.264 4.340 -0.005 0.000 0.211 147 L C 1.427 178.466 176.870 0.282 0.000 1.107 147 L CA 0.733 55.694 54.840 0.202 0.000 0.783 147 L CB 0.183 42.328 42.059 0.143 0.000 0.919 147 L HN 0.335 nan 8.230 nan 0.000 0.442 148 D N 0.268 120.810 120.400 0.237 0.000 2.097 148 D HA -0.179 4.458 4.640 -0.005 0.000 0.195 148 D C 2.177 178.724 176.300 0.412 0.000 0.989 148 D CA 1.522 55.701 54.000 0.299 0.000 0.827 148 D CB 0.021 40.972 40.800 0.250 0.000 0.966 148 D HN 0.327 nan 8.370 nan 0.000 0.456 149 A N 0.592 123.603 122.820 0.318 0.000 1.933 149 A HA -0.175 4.142 4.320 -0.005 0.000 0.218 149 A C 2.104 179.904 177.584 0.360 0.000 1.175 149 A CA 0.983 53.200 52.037 0.300 0.000 0.628 149 A CB -1.001 18.123 19.000 0.206 0.000 0.814 149 A HN 0.224 nan 8.150 nan 0.000 0.444 150 F N 0.270 120.364 119.950 0.240 0.000 2.113 150 F HA -0.135 4.389 4.527 -0.005 0.000 0.297 150 F C 2.410 178.539 175.800 0.549 0.000 1.103 150 F CA 1.954 60.137 58.000 0.305 0.000 1.248 150 F CB -0.123 38.988 39.000 0.185 0.000 0.999 150 F HN 0.209 nan 8.300 nan 0.000 0.475 151 R N -0.792 120.051 120.500 0.572 0.000 2.120 151 R HA -0.193 4.144 4.340 -0.005 0.000 0.234 151 R C 1.463 177.875 176.300 0.187 0.000 1.123 151 R CA 2.046 58.403 56.100 0.428 0.000 0.975 151 R CB -0.516 29.842 30.300 0.096 0.000 0.866 151 R HN 0.418 nan 8.270 nan 0.000 0.446 152 H N -1.924 117.301 119.070 0.258 0.000 2.539 152 H HA 0.014 4.567 4.556 -0.005 0.000 0.267 152 H C -0.579 174.754 175.328 0.007 0.000 0.982 152 H CA -0.059 56.058 56.048 0.117 0.000 1.146 152 H CB 0.042 29.854 29.762 0.082 0.000 1.382 152 H HN 0.198 nan 8.280 nan 0.000 0.577 153 Y N 2.852 123.110 120.300 -0.070 0.000 2.632 153 Y HA -0.089 4.458 4.550 -0.005 0.000 0.329 153 Y C 0.784 176.372 175.900 -0.519 0.000 1.174 153 Y CA -0.373 57.526 58.100 -0.335 0.000 1.469 153 Y CB 0.595 38.724 38.460 -0.551 0.000 1.242 153 Y HN 0.300 nan 8.280 nan 0.000 0.540 154 D N 3.012 122.813 120.400 -0.999 0.000 2.398 154 D HA 0.139 4.776 4.640 -0.005 0.000 0.210 154 D C 1.481 177.251 176.300 -0.883 0.000 1.094 154 D CA 0.421 53.964 54.000 -0.763 0.000 0.839 154 D CB 0.120 40.683 40.800 -0.395 0.000 0.963 154 D HN 0.907 nan 8.370 nan 0.000 0.506 155 G N 1.181 109.040 108.800 -1.570 0.000 2.184 155 G HA2 -0.389 3.568 3.960 -0.005 0.000 0.264 155 G HA3 -0.389 3.568 3.960 -0.005 0.000 0.264 155 G C 1.220 175.959 174.900 -0.267 0.000 0.975 155 G CA 0.326 44.951 45.100 -0.792 0.000 0.642 155 G HN 0.448 nan 8.290 nan 0.000 0.536 156 R N 0.416 120.715 120.500 -0.335 0.000 2.300 156 R HA 0.235 4.572 4.340 -0.005 0.000 0.199 156 R C 1.093 177.329 176.300 -0.107 0.000 0.920 156 R CA 1.203 57.206 56.100 -0.163 0.000 1.046 156 R CB 0.308 30.510 30.300 -0.163 0.000 0.984 156 R HN 0.618 nan 8.270 nan 0.000 0.493 157 T N -2.556 111.964 114.554 -0.058 0.000 2.865 157 T HA 0.503 4.850 4.350 -0.005 0.000 0.294 157 T C -0.105 174.655 174.700 0.100 0.000 1.119 157 T CA -0.841 61.260 62.100 0.001 0.000 1.007 157 T CB 1.776 70.653 68.868 0.016 0.000 1.225 157 T HN -0.111 nan 8.240 nan 0.000 0.515 158 I N 1.555 122.131 120.570 0.010 0.000 2.371 158 I HA 0.299 4.466 4.170 -0.005 0.000 0.290 158 I C 0.238 176.358 176.117 0.004 0.000 1.028 158 I CA -0.845 60.459 61.300 0.007 0.000 1.345 158 I CB 0.709 38.687 38.000 -0.037 0.000 1.407 158 I HN 0.508 nan 8.210 nan 0.000 0.501 159 I N 6.923 127.429 120.570 -0.107 0.000 2.517 159 I HA -0.007 4.161 4.170 -0.005 0.000 0.285 159 I C 0.933 177.031 176.117 -0.032 0.000 1.106 159 I CA 0.610 61.808 61.300 -0.171 0.000 1.402 159 I CB 0.344 38.022 38.000 -0.536 0.000 1.399 159 I HN 0.726 nan 8.210 nan 0.000 0.535 160 Q N 5.288 125.094 119.800 0.011 0.000 2.185 160 Q HA 0.324 4.661 4.340 -0.005 0.000 0.234 160 Q C 0.196 176.230 176.000 0.056 0.000 0.819 160 Q CA -0.089 55.744 55.803 0.049 0.000 0.961 160 Q CB 1.400 30.164 28.738 0.043 0.000 1.140 160 Q HN 0.560 nan 8.270 nan 0.000 0.492 161 R N 0.192 120.721 120.500 0.048 0.000 2.739 161 R HA 0.307 4.644 4.340 -0.005 0.000 0.271 161 R C -2.074 174.264 176.300 0.064 0.000 1.010 161 R CA -0.448 55.686 56.100 0.058 0.000 0.897 161 R CB 1.684 32.014 30.300 0.049 0.000 1.236 161 R HN -0.120 nan 8.270 nan 0.000 0.466 162 D N 1.061 121.503 120.400 0.070 0.000 2.337 162 D HA 0.200 4.837 4.640 -0.005 0.000 0.238 162 D C -1.529 174.811 176.300 0.066 0.000 1.331 162 D CA -0.472 53.573 54.000 0.075 0.000 0.967 162 D CB 0.692 41.539 40.800 0.079 0.000 1.382 162 D HN 0.347 nan 8.370 nan 0.000 0.549 163 N N 2.333 121.074 118.700 0.069 0.000 2.426 163 N HA 0.682 5.419 4.740 -0.005 0.000 0.257 163 N C 0.127 175.680 175.510 0.072 0.000 1.002 163 N CA -0.142 52.948 53.050 0.066 0.000 0.942 163 N CB 1.830 40.353 38.487 0.060 0.000 1.112 163 N HN 0.563 nan 8.380 nan 0.000 0.499 164 G N 0.562 109.410 108.800 0.079 0.000 2.320 164 G HA2 0.047 4.004 3.960 -0.005 0.000 0.296 164 G HA3 0.047 4.004 3.960 -0.005 0.000 0.296 164 G C -0.564 174.424 174.900 0.148 0.000 1.306 164 G CA -0.628 44.533 45.100 0.102 0.000 0.836 164 G HN 0.440 nan 8.290 nan 0.000 0.517 165 Y N 0.283 120.588 120.300 0.009 0.000 2.190 165 Y HA 0.350 4.897 4.550 -0.004 0.000 0.290 165 Y C 1.381 177.280 175.900 -0.003 0.000 1.115 165 Y CA 1.300 59.404 58.100 0.007 0.000 1.107 165 Y CB 0.334 38.800 38.460 0.010 0.000 1.033 165 Y HN 0.625 nan 8.280 nan 0.000 0.502 166 Q N 2.284 121.934 119.800 -0.250 0.000 2.365 166 Q HA 0.468 4.805 4.340 -0.005 0.000 0.269 166 Q C -2.949 172.905 176.000 -0.243 0.000 1.061 166 Q CA -2.744 52.822 55.803 -0.395 0.000 0.816 166 Q CB 2.359 30.827 28.738 -0.451 0.000 1.325 166 Q HN 0.046 nan 8.270 nan 0.000 0.446 167 P HA 0.065 nan 4.420 nan 0.000 0.275 167 P C -1.000 176.001 177.300 -0.497 0.000 1.227 167 P CA -0.204 62.625 63.100 -0.451 0.000 0.781 167 P CB 0.640 31.910 31.700 -0.716 0.000 0.906 168 N N 2.907 121.383 118.700 -0.373 0.000 2.485 168 N HA 0.166 4.903 4.740 -0.005 0.000 0.243 168 N C -0.519 174.851 175.510 -0.233 0.000 0.987 168 N CA -0.294 52.623 53.050 -0.222 0.000 0.940 168 N CB 0.493 38.924 38.487 -0.093 0.000 1.122 168 N HN 0.427 nan 8.380 nan 0.000 0.509 169 Y N 0.978 121.279 120.300 0.001 0.000 2.335 169 Y HA 0.115 4.663 4.550 -0.003 0.000 0.331 169 Y C 0.573 176.500 175.900 0.044 0.000 1.094 169 Y CA -0.098 58.005 58.100 0.006 0.000 1.253 169 Y CB 0.599 39.048 38.460 -0.018 0.000 1.203 169 Y HN 0.502 nan 8.280 nan 0.000 0.508 170 H N 1.677 120.784 119.070 0.062 0.000 2.782 170 H HA 0.670 5.223 4.556 -0.004 0.000 0.347 170 H C -1.229 174.083 175.328 -0.026 0.000 1.038 170 H CA -0.721 55.312 56.048 -0.024 0.000 1.255 170 H CB 0.970 30.612 29.762 -0.200 0.000 1.623 170 H HN 0.811 nan 8.280 nan 0.000 0.525 171 A N 4.398 127.149 122.820 -0.115 0.000 2.328 171 A HA 0.609 4.927 4.320 -0.005 0.000 0.284 171 A C -0.252 177.303 177.584 -0.048 0.000 1.160 171 A CA 0.217 52.238 52.037 -0.026 0.000 0.818 171 A CB 0.004 19.011 19.000 0.011 0.000 1.087 171 A HN 0.681 nan 8.150 nan 0.000 0.504 172 V N 0.389 120.296 119.914 -0.012 0.000 3.069 172 V HA 0.789 4.906 4.120 -0.005 0.000 0.312 172 V C -0.868 175.204 176.094 -0.037 0.000 1.369 172 V CA -1.298 60.975 62.300 -0.045 0.000 1.047 172 V CB 1.689 33.458 31.823 -0.090 0.000 1.098 172 V HN 0.794 nan 8.190 nan 0.000 0.473 173 N N -0.519 118.158 118.700 -0.040 0.000 2.260 173 N HA 0.699 5.436 4.740 -0.005 0.000 0.293 173 N C -1.226 174.277 175.510 -0.011 0.000 1.058 173 N CA -0.473 52.573 53.050 -0.007 0.000 0.824 173 N CB 2.224 40.737 38.487 0.043 0.000 1.551 173 N HN 0.789 nan 8.380 nan 0.000 0.475 174 I N 1.752 122.297 120.570 -0.043 0.000 2.396 174 I HA 0.100 4.267 4.170 -0.005 0.000 0.289 174 I C 0.846 177.028 176.117 0.108 0.000 1.056 174 I CA -0.334 60.960 61.300 -0.010 0.000 1.365 174 I CB 0.692 38.569 38.000 -0.204 0.000 1.407 174 I HN 0.485 nan 8.210 nan 0.000 0.509 175 V N 2.681 122.710 119.914 0.192 0.000 3.159 175 V HA 0.752 4.869 4.120 -0.005 0.000 0.333 175 V C 0.346 176.543 176.094 0.172 0.000 1.424 175 V CA 0.265 62.674 62.300 0.183 0.000 1.125 175 V CB -0.267 31.681 31.823 0.209 0.000 1.075 175 V HN 0.963 nan 8.190 nan 0.000 0.482 176 G N 0.202 109.161 108.800 0.264 0.000 2.356 176 G HA2 0.453 4.410 3.960 -0.005 0.000 0.288 176 G HA3 0.453 4.410 3.960 -0.005 0.000 0.288 176 G C -1.482 173.656 174.900 0.397 0.000 1.302 176 G CA -0.022 45.205 45.100 0.210 0.000 0.887 176 G HN 1.486 nan 8.290 nan 0.000 0.521 177 Y N -2.693 117.676 120.300 0.115 0.000 2.641 177 Y HA 0.889 5.436 4.550 -0.005 0.000 0.333 177 Y C -0.179 175.539 175.900 -0.303 0.000 1.174 177 Y CA -0.481 57.570 58.100 -0.083 0.000 1.057 177 Y CB 1.194 39.564 38.460 -0.149 0.000 1.322 177 Y HN 1.539 nan 8.280 nan 0.000 0.457 178 S N 0.749 116.107 115.700 -0.570 0.000 2.930 178 S HA 0.653 5.120 4.470 -0.005 0.000 0.306 178 S C -2.189 171.987 174.600 -0.707 0.000 1.238 178 S CA -0.419 57.428 58.200 -0.587 0.000 1.000 178 S CB 1.091 63.980 63.200 -0.518 0.000 1.342 178 S HN 1.333 nan 8.310 nan 0.000 0.575 179 N N 0.049 118.519 118.700 -0.383 0.000 2.331 179 N HA 0.782 5.519 4.740 -0.005 0.000 0.280 179 N C -1.186 174.415 175.510 0.151 0.000 1.155 179 N CA -0.474 52.525 53.050 -0.086 0.000 0.822 179 N CB 1.877 40.329 38.487 -0.058 0.000 1.619 179 N HN 0.818 nan 8.380 nan 0.000 0.476 180 A N 0.804 123.774 122.820 0.250 0.000 2.574 180 A HA 0.588 4.905 4.320 -0.005 0.000 0.297 180 A C -0.619 177.005 177.584 0.067 0.000 1.062 180 A CA -0.608 51.508 52.037 0.132 0.000 0.686 180 A CB 1.066 20.125 19.000 0.098 0.000 1.285 180 A HN 0.883 nan 8.150 nan 0.000 0.403 181 Q N 0.353 120.168 119.800 0.025 0.000 2.480 181 Q HA -0.255 4.082 4.340 -0.005 0.000 0.265 181 Q C 1.053 177.064 176.000 0.018 0.000 1.072 181 Q CA 1.719 57.529 55.803 0.011 0.000 1.018 181 Q CB -2.050 26.688 28.738 -0.001 0.000 1.433 181 Q HN 2.675 nan 8.270 nan 0.000 0.513 182 G N -1.923 106.891 108.800 0.023 0.000 2.159 182 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.256 182 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.256 182 G C 0.058 174.973 174.900 0.026 0.000 0.977 182 G CA 0.077 45.188 45.100 0.017 0.000 0.652 182 G HN 0.429 nan 8.290 nan 0.000 0.531 183 V N 1.405 121.352 119.914 0.054 0.000 2.409 183 V HA 0.427 4.544 4.120 -0.005 0.000 0.291 183 V C -0.303 175.856 176.094 0.108 0.000 1.020 183 V CA -1.251 61.092 62.300 0.071 0.000 0.848 183 V CB 1.767 33.641 31.823 0.084 0.000 0.990 183 V HN 0.224 nan 8.190 nan 0.000 0.430 184 D N 4.098 124.510 120.400 0.020 0.000 2.389 184 D HA 0.374 5.011 4.640 -0.005 0.000 0.247 184 D C -0.566 175.728 176.300 -0.011 0.000 1.128 184 D CA 0.578 54.530 54.000 -0.080 0.000 0.884 184 D CB 1.058 41.747 40.800 -0.186 0.000 1.194 184 D HN 0.622 nan 8.370 nan 0.000 0.441 185 Y N -1.559 118.671 120.300 -0.117 0.000 2.588 185 Y HA 0.602 5.150 4.550 -0.005 0.000 0.343 185 Y C -1.303 174.576 175.900 -0.035 0.000 1.065 185 Y CA -1.648 56.426 58.100 -0.043 0.000 1.038 185 Y CB 0.530 39.074 38.460 0.141 0.000 1.297 185 Y HN 0.259 nan 8.280 nan 0.000 0.467 186 W N 2.684 124.255 121.300 0.452 0.000 2.316 186 W HA 0.658 5.316 4.660 -0.004 0.000 0.321 186 W C -0.716 176.139 176.519 0.560 0.000 1.203 186 W CA -0.740 56.837 57.345 0.386 0.000 1.214 186 W CB 1.173 30.785 29.460 0.253 0.000 1.169 186 W HN 0.353 nan 8.180 nan 0.000 0.561 187 I N 3.589 124.588 120.570 0.715 0.000 2.304 187 I HA 0.232 4.399 4.170 -0.005 0.000 0.291 187 I C -0.426 175.947 176.117 0.427 0.000 1.018 187 I CA -0.728 60.927 61.300 0.591 0.000 1.260 187 I CB 0.407 38.682 38.000 0.459 0.000 1.390 187 I HN -0.011 nan 8.210 nan 0.000 0.475 188 V N 6.988 127.129 119.914 0.379 0.000 2.448 188 V HA 0.376 4.493 4.120 -0.005 0.000 0.295 188 V C 0.198 176.462 176.094 0.284 0.000 1.025 188 V CA -0.784 61.643 62.300 0.211 0.000 0.859 188 V CB 1.850 33.613 31.823 -0.101 0.000 0.988 188 V HN 0.685 nan 8.190 nan 0.000 0.431 189 R N 3.812 124.424 120.500 0.187 0.000 2.298 189 R HA 0.307 4.644 4.340 -0.005 0.000 0.310 189 R C -0.348 175.878 176.300 -0.124 0.000 1.068 189 R CA -0.172 55.897 56.100 -0.052 0.000 0.957 189 R CB 0.529 30.853 30.300 0.040 0.000 1.003 189 R HN 0.774 nan 8.270 nan 0.000 0.454 190 N N 0.589 119.158 118.700 -0.219 0.000 2.525 190 N HA 0.199 4.936 4.740 -0.005 0.000 0.288 190 N C -0.867 174.480 175.510 -0.271 0.000 1.242 190 N CA -0.599 52.248 53.050 -0.339 0.000 0.905 190 N CB 1.890 39.919 38.487 -0.763 0.000 1.258 190 N HN 0.555 nan 8.380 nan 0.000 0.551 191 S N -0.176 115.358 115.700 -0.277 0.000 2.525 191 S HA 0.277 4.744 4.470 -0.005 0.000 0.242 191 S C -0.563 174.018 174.600 -0.033 0.000 1.164 191 S CA -0.636 57.422 58.200 -0.237 0.000 1.154 191 S CB -0.560 62.367 63.200 -0.454 0.000 0.875 191 S HN 0.530 nan 8.310 nan 0.000 0.482 192 W N 2.215 123.355 121.300 -0.267 0.000 2.862 192 W HA 0.476 5.133 4.660 -0.005 0.000 0.426 192 W C 0.388 176.864 176.519 -0.072 0.000 0.950 192 W CA -1.232 55.989 57.345 -0.206 0.000 2.150 192 W CB -0.950 28.317 29.460 -0.322 0.000 1.161 192 W HN 0.384 nan 8.180 nan 0.000 0.696 193 D N -0.986 119.478 120.400 0.107 0.000 5.703 193 D HA -0.225 4.412 4.640 -0.005 0.000 0.317 193 D C 1.346 177.728 176.300 0.136 0.000 2.508 193 D CA 2.078 56.128 54.000 0.083 0.000 1.333 193 D CB -0.433 40.403 40.800 0.059 0.000 1.145 193 D HN 0.165 nan 8.370 nan 0.000 1.293 194 T N -1.685 112.931 114.554 0.104 0.000 3.100 194 T HA 0.077 4.424 4.350 -0.005 0.000 0.253 194 T C 1.209 175.975 174.700 0.109 0.000 1.118 194 T CA 0.700 62.864 62.100 0.107 0.000 1.058 194 T CB 0.027 68.945 68.868 0.082 0.000 0.953 194 T HN 0.257 nan 8.240 nan 0.000 0.515 195 N N 0.115 118.887 118.700 0.119 0.000 2.336 195 N HA 0.175 4.912 4.740 -0.005 0.000 0.189 195 N C -0.589 174.992 175.510 0.118 0.000 1.113 195 N CA -0.243 52.860 53.050 0.088 0.000 0.858 195 N CB 0.015 38.541 38.487 0.065 0.000 0.970 195 N HN 0.634 nan 8.380 nan 0.000 0.471 196 W N 1.388 122.711 121.300 0.040 0.000 2.315 196 W HA 0.464 5.121 4.660 -0.004 0.000 0.316 196 W C 1.135 177.662 176.519 0.014 0.000 1.211 196 W CA 0.705 58.086 57.345 0.060 0.000 1.201 196 W CB 0.356 29.923 29.460 0.179 0.000 1.184 196 W HN 0.254 nan 8.180 nan 0.000 0.544 197 G N 4.147 112.307 108.800 -1.068 0.000 2.566 197 G HA2 -0.364 3.593 3.960 -0.005 0.000 0.280 197 G HA3 -0.364 3.593 3.960 -0.005 0.000 0.280 197 G C -0.547 174.081 174.900 -0.454 0.000 1.225 197 G CA 0.495 44.988 45.100 -1.012 0.000 0.966 197 G HN 0.753 nan 8.290 nan 0.000 0.560 198 D N 1.997 122.252 120.400 -0.242 0.000 2.500 198 D HA 0.372 5.009 4.640 -0.005 0.000 0.219 198 D C 0.978 177.340 176.300 0.103 0.000 1.137 198 D CA 0.138 54.119 54.000 -0.032 0.000 0.946 198 D CB -1.055 39.816 40.800 0.119 0.000 1.022 198 D HN 0.475 nan 8.370 nan 0.000 0.518 199 N N 3.072 121.820 118.700 0.081 0.000 2.735 199 N HA -0.200 4.537 4.740 -0.005 0.000 0.248 199 N C 0.992 176.617 175.510 0.192 0.000 1.083 199 N CA 1.283 54.419 53.050 0.145 0.000 0.703 199 N CB -1.269 37.316 38.487 0.165 0.000 1.005 199 N HN 0.759 nan 8.380 nan 0.000 0.550 200 G N -2.460 106.436 108.800 0.159 0.000 2.194 200 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.236 200 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.236 200 G C -0.185 174.740 174.900 0.041 0.000 0.987 200 G CA 0.358 45.540 45.100 0.136 0.000 0.635 200 G HN 0.436 nan 8.290 nan 0.000 0.520 201 Y N 0.487 120.898 120.300 0.184 0.000 2.496 201 Y HA 0.644 5.191 4.550 -0.005 0.000 0.331 201 Y C 0.947 176.811 175.900 -0.059 0.000 1.140 201 Y CA 0.075 58.242 58.100 0.112 0.000 1.166 201 Y CB 2.070 40.531 38.460 0.002 0.000 1.249 201 Y HN 0.366 nan 8.280 nan 0.000 0.479 202 G N 0.095 108.986 108.800 0.152 0.000 2.680 202 G HA2 0.574 4.531 3.960 -0.005 0.000 0.290 202 G HA3 0.574 4.531 3.960 -0.005 0.000 0.290 202 G C -2.400 172.410 174.900 -0.151 0.000 1.355 202 G CA -0.733 44.331 45.100 -0.059 0.000 0.903 202 G HN 0.380 nan 8.290 nan 0.000 0.474 203 Y N -0.235 120.248 120.300 0.304 0.000 2.326 203 Y HA 0.597 5.144 4.550 -0.005 0.000 0.331 203 Y C -0.675 175.332 175.900 0.178 0.000 0.962 203 Y CA -1.170 57.088 58.100 0.263 0.000 1.167 203 Y CB 1.685 40.057 38.460 -0.147 0.000 1.148 203 Y HN 0.331 nan 8.280 nan 0.000 0.463 204 F N 1.724 121.884 119.950 0.350 0.000 2.493 204 F HA 0.687 5.212 4.527 -0.004 0.000 0.329 204 F C 0.456 176.455 175.800 0.331 0.000 1.126 204 F CA -1.390 56.783 58.000 0.288 0.000 0.937 204 F CB 1.478 40.676 39.000 0.330 0.000 1.146 204 F HN 0.618 nan 8.300 nan 0.000 0.442 205 A N 2.577 125.606 122.820 0.349 0.000 2.565 205 A HA 0.491 4.808 4.320 -0.005 0.000 0.237 205 A C 0.093 177.817 177.584 0.233 0.000 1.053 205 A CA 0.190 52.372 52.037 0.242 0.000 0.755 205 A CB -0.151 18.943 19.000 0.157 0.000 0.980 205 A HN 0.886 nan 8.150 nan 0.000 0.506 206 A N 2.514 125.332 122.820 -0.005 0.000 2.281 206 A HA 0.648 4.965 4.320 -0.005 0.000 0.329 206 A C 0.765 178.331 177.584 -0.031 0.000 1.122 206 A CA -0.242 51.682 52.037 -0.187 0.000 0.850 206 A CB 0.217 18.627 19.000 -0.983 0.000 1.207 206 A HN 1.321 nan 8.150 nan 0.000 0.495 207 N N -1.317 117.423 118.700 0.068 0.000 2.878 207 N HA -0.182 4.555 4.740 -0.005 0.000 0.247 207 N C 0.286 175.836 175.510 0.067 0.000 1.021 207 N CA 1.647 54.728 53.050 0.050 0.000 0.873 207 N CB -1.563 36.903 38.487 -0.035 0.000 1.128 207 N HN 1.045 nan 8.380 nan 0.000 0.571 208 I N -4.179 116.455 120.570 0.106 0.000 4.102 208 I HA 0.297 4.464 4.170 -0.005 0.000 0.325 208 I C 0.269 176.452 176.117 0.110 0.000 1.471 208 I CA -0.144 61.211 61.300 0.092 0.000 1.133 208 I CB 0.583 38.633 38.000 0.084 0.000 1.184 208 I HN -0.137 nan 8.210 nan 0.000 0.451 209 D N 2.306 122.789 120.400 0.139 0.000 2.702 209 D HA -0.233 4.405 4.640 -0.005 0.000 0.233 209 D C 0.038 176.421 176.300 0.139 0.000 1.164 209 D CA 0.591 54.667 54.000 0.127 0.000 0.638 209 D CB -0.713 40.129 40.800 0.071 0.000 1.041 209 D HN 0.522 nan 8.370 nan 0.000 0.422 210 L N 0.475 121.810 121.223 0.187 0.000 2.559 210 L HA 0.105 4.443 4.340 -0.005 0.000 0.274 210 L C 1.086 178.074 176.870 0.197 0.000 1.205 210 L CA 0.822 55.780 54.840 0.196 0.000 0.907 210 L CB -0.131 42.084 42.059 0.261 0.000 1.153 210 L HN 0.431 nan 8.230 nan 0.000 0.490 211 M N 5.275 124.966 119.600 0.152 0.000 2.612 211 M HA -0.349 4.128 4.480 -0.005 0.000 0.194 211 M C 0.636 177.010 176.300 0.124 0.000 0.530 211 M CA 1.176 56.550 55.300 0.123 0.000 0.548 211 M CB -1.540 31.150 32.600 0.149 0.000 2.013 211 M HN 0.870 nan 8.290 nan 0.000 0.711 212 M N -3.078 116.595 119.600 0.122 0.000 2.818 212 M HA -0.278 4.199 4.480 -0.005 0.000 0.194 212 M C 0.782 177.131 176.300 0.082 0.000 0.586 212 M CA 1.296 56.665 55.300 0.116 0.000 0.664 212 M CB -2.000 30.719 32.600 0.197 0.000 2.418 212 M HN 0.641 nan 8.290 nan 0.000 0.517 213 I N 0.692 121.301 120.570 0.065 0.000 2.361 213 I HA -0.231 3.936 4.170 -0.005 0.000 0.251 213 I C 1.837 177.883 176.117 -0.117 0.000 1.133 213 I CA 1.950 63.231 61.300 -0.031 0.000 1.413 213 I CB 0.142 38.101 38.000 -0.069 0.000 1.073 213 I HN 0.400 nan 8.210 nan 0.000 0.424 214 E N 0.215 120.376 120.200 -0.065 0.000 2.489 214 E HA -0.099 4.248 4.350 -0.005 0.000 0.193 214 E C 1.642 178.145 176.600 -0.161 0.000 1.057 214 E CA 0.218 56.554 56.400 -0.108 0.000 0.866 214 E CB 0.191 29.903 29.700 0.020 0.000 0.916 214 E HN 0.546 nan 8.360 nan 0.000 0.500 215 E N -0.295 119.786 120.200 -0.199 0.000 2.170 215 E HA -0.061 4.286 4.350 -0.005 0.000 0.191 215 E C -0.248 175.953 176.600 -0.664 0.000 0.981 215 E CA 0.690 56.815 56.400 -0.458 0.000 0.830 215 E CB 0.319 29.675 29.700 -0.572 0.000 0.775 215 E HN 0.277 nan 8.360 nan 0.000 0.470 216 Y N 0.027 120.263 120.300 -0.107 0.000 2.584 216 Y HA 0.311 4.857 4.550 -0.006 0.000 0.358 216 Y C -2.569 173.088 175.900 -0.405 0.000 1.028 216 Y CA -2.689 55.280 58.100 -0.219 0.000 1.148 216 Y CB 1.020 39.452 38.460 -0.048 0.000 1.126 216 Y HN -0.049 nan 8.280 nan 0.000 0.658 217 P HA 0.353 nan 4.420 nan 0.000 0.300 217 P C -1.325 175.712 177.300 -0.439 0.000 1.326 217 P CA -0.702 62.218 63.100 -0.299 0.000 0.844 217 P CB 1.102 32.681 31.700 -0.202 0.000 0.992 218 Y N 0.638 120.990 120.300 0.086 0.000 2.376 218 Y HA 0.525 5.071 4.550 -0.007 0.000 0.340 218 Y C 0.017 175.985 175.900 0.113 0.000 0.965 218 Y CA -1.109 57.072 58.100 0.135 0.000 1.078 218 Y CB 1.776 40.347 38.460 0.185 0.000 1.193 218 Y HN 0.022 nan 8.280 nan 0.000 0.452 219 V N 4.484 124.555 119.914 0.262 0.000 2.459 219 V HA 0.499 4.617 4.120 -0.005 0.000 0.295 219 V C -0.396 175.821 176.094 0.205 0.000 1.029 219 V CA -1.009 61.401 62.300 0.182 0.000 0.874 219 V CB 1.654 33.546 31.823 0.116 0.000 0.985 219 V HN 0.623 nan 8.190 nan 0.000 0.438 220 V N 3.930 123.940 119.914 0.161 0.000 2.481 220 V HA 0.666 4.783 4.120 -0.005 0.000 0.286 220 V C -0.351 175.777 176.094 0.056 0.000 1.042 220 V CA -0.435 61.944 62.300 0.131 0.000 0.928 220 V CB 1.391 33.272 31.823 0.097 0.000 0.986 220 V HN 0.670 nan 8.190 nan 0.000 0.462 221 I N 5.589 126.172 120.570 0.021 0.000 2.354 221 I HA 0.386 4.553 4.170 -0.005 0.000 0.286 221 I C 0.240 176.282 176.117 -0.124 0.000 1.007 221 I CA -0.361 60.893 61.300 -0.076 0.000 1.167 221 I CB 1.375 39.346 38.000 -0.049 0.000 1.320 221 I HN 0.566 nan 8.210 nan 0.000 0.458 222 L N 0.000 121.077 121.223 -0.243 0.000 2.949 222 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 222 L CA 0.000 54.686 54.840 -0.256 0.000 0.813 222 L CB 0.000 41.817 42.059 -0.403 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502