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 3fe4_1_B DATA FIRST_RESID 33 DATA SEQUENCE AHWPQHYPAc GGQRQSPINL QRTKVRYNPS LKGLNMTGYE TQAGEFPMVN DATA SEQUENCE NGHTVQISLP STMRMTVADG TVYIAQQMHF HWGGXXXEIS GSEHTVDGIR DATA SEQUENCE HVIEIHIVHY NSKYKSYDIA QDAPDGLAVL AAFVEVKNYP ENTYYSNFIS DATA SEQUENCE HLANIKYPGQ RTTLTGLDVQ DMLPRNLQHY YTYHGSLTTP PcTENVHWFV DATA SEQUENCE LADFVKLSRT QVWKLENSLL DHRNKTIHND YRRTQPLNHR VVESNFPN 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.497 177.584 -0.145 0.000 1.274 33 A CA 0.000 51.797 52.037 -0.400 0.000 0.836 33 A CB 0.000 18.581 19.000 -0.698 0.000 0.831 34 H N 0.247 119.274 119.070 -0.071 0.000 2.553 34 H HA 0.127 4.683 4.556 0.000 0.000 0.269 34 H C 1.083 176.501 175.328 0.150 0.000 1.011 34 H CA 1.558 57.612 56.048 0.009 0.000 1.150 34 H CB -0.304 29.454 29.762 -0.008 0.000 1.339 34 H HN 0.766 nan 8.280 nan 0.000 0.604 35 W N 0.869 122.182 121.300 0.020 0.000 2.338 35 W HA -0.050 4.611 4.660 0.000 0.000 0.304 35 W C -0.839 175.765 176.519 0.141 0.000 1.212 35 W CA 1.685 59.102 57.345 0.120 0.000 1.264 35 W CB -1.638 27.872 29.460 0.084 0.000 1.142 35 W HN 0.453 nan 8.180 nan 0.000 0.512 36 P HA -0.171 nan 4.420 nan 0.000 0.225 36 P C 1.543 178.907 177.300 0.108 0.000 1.148 36 P CA 1.709 64.923 63.100 0.190 0.000 0.779 36 P CB -0.158 31.618 31.700 0.126 0.000 0.780 37 Q N -1.153 118.665 119.800 0.030 0.000 2.061 37 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 37 Q C 1.480 177.490 176.000 0.016 0.000 0.984 37 Q CA 1.597 57.362 55.803 -0.062 0.000 0.846 37 Q CB -0.113 28.455 28.738 -0.284 0.000 0.902 37 Q HN 0.370 nan 8.270 nan 0.000 0.421 38 H N -2.680 116.358 119.070 -0.053 0.000 2.681 38 H HA 0.140 4.696 4.556 0.000 0.000 0.268 38 H C -0.369 174.675 175.328 -0.473 0.000 0.967 38 H CA 0.362 56.218 56.048 -0.321 0.000 1.233 38 H CB 0.505 29.948 29.762 -0.530 0.000 1.445 38 H HN 0.146 nan 8.280 nan 0.000 0.494 39 Y N 0.809 121.185 120.300 0.127 0.000 2.646 39 Y HA 0.291 4.841 4.550 0.000 0.000 0.334 39 Y C -1.817 174.121 175.900 0.065 0.000 1.004 39 Y CA -2.490 55.645 58.100 0.058 0.000 1.301 39 Y CB 1.555 40.011 38.460 -0.008 0.000 1.093 39 Y HN -0.041 nan 8.280 nan 0.000 0.530 40 P HA -0.210 nan 4.420 nan 0.000 0.218 40 P C 1.510 178.883 177.300 0.121 0.000 1.148 40 P CA 1.786 64.955 63.100 0.115 0.000 0.822 40 P CB 0.330 32.074 31.700 0.074 0.000 0.784 41 A N -0.817 122.078 122.820 0.124 0.000 2.024 41 A HA -0.222 4.098 4.320 0.000 0.000 0.220 41 A C 2.277 179.940 177.584 0.131 0.000 1.164 41 A CA 1.640 53.742 52.037 0.110 0.000 0.643 41 A CB -1.834 17.221 19.000 0.091 0.000 0.806 41 A HN 0.242 nan 8.150 nan 0.000 0.451 42 c N -1.184 117.518 118.600 0.169 0.000 2.432 42 c HA 0.102 4.672 4.570 0.000 0.000 0.282 42 c C 2.487 176.686 174.090 0.182 0.000 1.388 42 c CA 0.414 56.870 56.329 0.211 0.000 1.777 42 c CB -1.372 41.330 42.510 0.321 0.000 1.882 42 c HN 0.702 nan 8.230 nan 0.000 0.520 43 G N 0.065 108.953 108.800 0.147 0.000 3.314 43 G HA2 0.411 4.371 3.960 0.000 0.000 0.238 43 G HA3 0.411 4.371 3.960 0.000 0.000 0.238 43 G C 0.782 175.736 174.900 0.091 0.000 1.184 43 G CA 0.548 45.713 45.100 0.107 0.000 0.806 43 G HN 0.578 nan 8.290 nan 0.000 0.536 44 G N -0.879 107.980 108.800 0.100 0.000 2.653 44 G HA2 0.315 4.275 3.960 0.000 0.000 0.265 44 G HA3 0.315 4.275 3.960 0.000 0.000 0.265 44 G C 0.693 175.647 174.900 0.090 0.000 1.237 44 G CA -0.317 44.837 45.100 0.090 0.000 0.946 44 G HN 0.158 nan 8.290 nan 0.000 0.522 45 Q N -0.762 119.091 119.800 0.090 0.000 2.392 45 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 45 Q C 0.955 177.024 176.000 0.115 0.000 0.917 45 Q CA 0.392 56.254 55.803 0.098 0.000 0.939 45 Q CB 0.737 29.536 28.738 0.102 0.000 1.063 45 Q HN 0.451 nan 8.270 nan 0.000 0.516 46 R N 0.892 121.469 120.500 0.129 0.000 2.989 46 R HA 0.244 4.584 4.340 0.000 0.000 0.340 46 R C -0.256 176.163 176.300 0.198 0.000 1.205 46 R CA -0.129 56.073 56.100 0.169 0.000 1.235 46 R CB 0.779 31.180 30.300 0.168 0.000 1.394 46 R HN 0.058 nan 8.270 nan 0.000 0.598 47 Q N 0.354 120.255 119.800 0.168 0.000 2.221 47 Q HA 0.420 4.760 4.340 0.000 0.000 0.242 47 Q C -0.175 175.929 176.000 0.173 0.000 0.940 47 Q CA -0.125 55.780 55.803 0.170 0.000 0.896 47 Q CB 2.206 31.023 28.738 0.132 0.000 1.226 47 Q HN 0.077 nan 8.270 nan 0.000 0.463 48 S N 1.446 117.241 115.700 0.158 0.000 2.568 48 S HA 0.654 5.124 4.470 0.000 0.000 0.293 48 S C -2.386 172.193 174.600 -0.036 0.000 1.089 48 S CA -1.111 57.114 58.200 0.042 0.000 0.945 48 S CB 2.093 65.339 63.200 0.076 0.000 1.077 48 S HN 0.418 nan 8.310 nan 0.000 0.485 49 P HA 0.557 nan 4.420 nan 0.000 0.293 49 P C -0.864 176.234 177.300 -0.337 0.000 1.304 49 P CA -0.619 62.126 63.100 -0.591 0.000 0.767 49 P CB 0.415 31.602 31.700 -0.856 0.000 1.247 50 I N -4.051 116.323 120.570 -0.326 0.000 3.145 50 I HA 0.604 4.774 4.170 0.000 0.000 0.313 50 I C -0.731 175.311 176.117 -0.124 0.000 1.122 50 I CA -1.345 59.824 61.300 -0.220 0.000 0.987 50 I CB 2.055 39.817 38.000 -0.397 0.000 1.236 50 I HN 0.025 nan 8.210 nan 0.000 0.453 51 N N 2.777 121.397 118.700 -0.133 0.000 2.414 51 N HA 0.421 5.161 4.740 0.000 0.000 0.256 51 N C -1.302 174.125 175.510 -0.137 0.000 1.029 51 N CA -0.319 52.668 53.050 -0.105 0.000 0.948 51 N CB 0.720 39.146 38.487 -0.101 0.000 1.102 51 N HN 0.611 nan 8.380 nan 0.000 0.496 52 L N 3.163 124.309 121.223 -0.128 0.000 2.342 52 L HA 0.232 4.572 4.340 0.000 0.000 0.285 52 L C 0.576 177.341 176.870 -0.175 0.000 1.095 52 L CA 0.169 54.887 54.840 -0.203 0.000 0.843 52 L CB 0.479 42.367 42.059 -0.284 0.000 1.201 52 L HN 0.407 nan 8.230 nan 0.000 0.445 53 Q N 3.803 123.513 119.800 -0.151 0.000 2.377 53 Q HA 0.233 4.573 4.340 0.000 0.000 0.249 53 Q C 0.752 176.693 176.000 -0.100 0.000 1.005 53 Q CA -0.335 55.405 55.803 -0.106 0.000 0.912 53 Q CB 1.260 29.948 28.738 -0.082 0.000 1.223 53 Q HN 0.512 nan 8.270 nan 0.000 0.459 54 R N 0.408 120.861 120.500 -0.078 0.000 2.148 54 R HA -0.109 4.231 4.340 0.000 0.000 0.227 54 R C 2.061 178.359 176.300 -0.004 0.000 1.103 54 R CA 1.803 57.879 56.100 -0.039 0.000 0.983 54 R CB -0.051 30.269 30.300 0.034 0.000 0.874 54 R HN 0.678 nan 8.270 nan 0.000 0.451 55 T N -1.287 113.261 114.554 -0.011 0.000 2.962 55 T HA -0.063 4.287 4.350 0.000 0.000 0.270 55 T C 1.503 176.197 174.700 -0.011 0.000 1.088 55 T CA 0.913 63.010 62.100 -0.005 0.000 1.127 55 T CB 0.037 68.900 68.868 -0.009 0.000 0.883 55 T HN 0.186 nan 8.240 nan 0.000 0.493 56 K N 0.642 121.027 120.400 -0.025 0.000 2.358 56 K HA 0.316 4.636 4.320 0.000 0.000 0.197 56 K C -0.193 176.396 176.600 -0.018 0.000 1.025 56 K CA -0.187 56.085 56.287 -0.026 0.000 1.104 56 K CB 0.702 33.177 32.500 -0.042 0.000 0.855 56 K HN 0.219 nan 8.250 nan 0.000 0.531 57 V N 2.431 122.338 119.914 -0.010 0.000 2.555 57 V HA 0.099 4.219 4.120 0.000 0.000 0.286 57 V C 0.241 176.347 176.094 0.021 0.000 1.044 57 V CA -0.363 61.947 62.300 0.017 0.000 1.026 57 V CB 0.909 32.770 31.823 0.063 0.000 0.981 57 V HN 0.192 nan 8.190 nan 0.000 0.480 58 R N 4.256 124.774 120.500 0.029 0.000 2.229 58 R HA 0.280 4.620 4.340 0.000 0.000 0.328 58 R C -0.863 175.462 176.300 0.042 0.000 1.009 58 R CA -0.671 55.448 56.100 0.032 0.000 0.864 58 R CB 0.615 30.930 30.300 0.024 0.000 1.085 58 R HN 0.675 nan 8.270 nan 0.000 0.453 59 Y N 4.642 124.876 120.300 -0.111 0.000 2.465 59 Y HA 0.119 4.669 4.550 -0.000 0.000 0.331 59 Y C -0.837 175.013 175.900 -0.083 0.000 1.102 59 Y CA -0.339 57.670 58.100 -0.152 0.000 1.358 59 Y CB 0.540 38.909 38.460 -0.152 0.000 1.213 59 Y HN 0.587 nan 8.280 nan 0.000 0.525 60 N N 8.884 127.367 118.700 -0.363 0.000 2.564 60 N HA 0.304 5.044 4.740 0.000 0.000 0.248 60 N C -2.340 172.803 175.510 -0.613 0.000 0.986 60 N CA -2.459 50.354 53.050 -0.394 0.000 0.921 60 N CB 1.504 39.914 38.487 -0.128 0.000 1.136 60 N HN 0.379 nan 8.380 nan 0.000 0.509 61 P HA -0.071 nan 4.420 nan 0.000 0.231 61 P C 0.787 177.974 177.300 -0.188 0.000 1.158 61 P CA 0.787 63.521 63.100 -0.610 0.000 0.763 61 P CB 0.231 31.657 31.700 -0.457 0.000 0.805 62 S N -1.403 114.212 115.700 -0.143 0.000 2.524 62 S HA 0.080 4.550 4.470 0.000 0.000 0.216 62 S C 0.861 175.474 174.600 0.021 0.000 0.987 62 S CA -0.297 57.879 58.200 -0.039 0.000 0.909 62 S CB -0.954 62.229 63.200 -0.028 0.000 0.781 62 S HN 0.024 nan 8.310 nan 0.000 0.521 63 L N 1.896 123.139 121.223 0.033 0.000 2.367 63 L HA 0.547 4.887 4.340 0.000 0.000 0.275 63 L C 0.965 177.904 176.870 0.116 0.000 1.129 63 L CA -0.269 54.646 54.840 0.124 0.000 0.839 63 L CB 0.526 42.682 42.059 0.161 0.000 1.133 63 L HN 0.364 nan 8.230 nan 0.000 0.453 64 K N 2.841 123.330 120.400 0.149 0.000 3.169 64 K HA 0.731 5.051 4.320 0.000 0.000 0.251 64 K C 0.548 177.263 176.600 0.191 0.000 0.992 64 K CA 0.168 56.532 56.287 0.129 0.000 1.643 64 K CB -0.743 31.809 32.500 0.088 0.000 2.979 64 K HN 0.695 nan 8.250 nan 0.000 0.905 65 G N -0.459 108.425 108.800 0.140 0.000 2.580 65 G HA2 0.439 4.399 3.960 0.000 0.000 0.278 65 G HA3 0.439 4.399 3.960 0.000 0.000 0.278 65 G C 0.822 175.776 174.900 0.090 0.000 1.212 65 G CA -0.361 44.824 45.100 0.142 0.000 0.939 65 G HN 0.466 nan 8.290 nan 0.000 0.513 66 L N -0.408 120.799 121.223 -0.027 0.000 2.376 66 L HA 0.010 4.350 4.340 0.000 0.000 0.219 66 L C 0.767 177.501 176.870 -0.226 0.000 1.133 66 L CA 0.453 55.120 54.840 -0.288 0.000 0.816 66 L CB -0.676 41.132 42.059 -0.418 0.000 0.933 66 L HN 0.704 nan 8.230 nan 0.000 0.449 67 N N 0.141 118.766 118.700 -0.124 0.000 2.714 67 N HA -0.205 4.535 4.740 0.000 0.000 0.253 67 N C -0.331 175.127 175.510 -0.086 0.000 1.024 67 N CA 0.067 53.066 53.050 -0.085 0.000 0.726 67 N CB -1.014 37.437 38.487 -0.060 0.000 0.908 67 N HN 0.330 nan 8.380 nan 0.000 0.542 68 M N 0.909 120.441 119.600 -0.114 0.000 2.185 68 M HA 0.223 4.703 4.480 0.000 0.000 0.357 68 M C 0.631 176.994 176.300 0.104 0.000 1.260 68 M CA 0.116 55.388 55.300 -0.046 0.000 1.124 68 M CB 0.960 33.342 32.600 -0.364 0.000 1.600 68 M HN 0.251 nan 8.290 nan 0.000 0.467 69 T N -1.119 113.577 114.554 0.238 0.000 2.893 69 T HA 0.707 5.057 4.350 0.000 0.000 0.293 69 T C 0.586 175.357 174.700 0.118 0.000 1.027 69 T CA -0.143 62.048 62.100 0.152 0.000 0.988 69 T CB 1.887 70.785 68.868 0.050 0.000 1.043 69 T HN 1.000 nan 8.240 nan 0.000 0.461 70 G N 0.798 109.635 108.800 0.062 0.000 2.141 70 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 70 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 70 G C 0.188 175.029 174.900 -0.097 0.000 0.982 70 G CA 0.353 45.421 45.100 -0.053 0.000 0.662 70 G HN 0.806 nan 8.290 nan 0.000 0.527 71 Y N 1.392 121.677 120.300 -0.025 0.000 2.462 71 Y HA 0.232 4.782 4.550 0.000 0.000 0.261 71 Y C 1.791 177.657 175.900 -0.057 0.000 1.146 71 Y CA 0.284 58.362 58.100 -0.037 0.000 1.283 71 Y CB 0.243 38.667 38.460 -0.059 0.000 1.090 71 Y HN 0.564 nan 8.280 nan 0.000 0.526 72 E N 0.287 120.540 120.200 0.088 0.000 2.435 72 E HA -0.063 4.287 4.350 0.000 0.000 0.256 72 E C 0.091 176.697 176.600 0.010 0.000 1.245 72 E CA 0.033 56.448 56.400 0.025 0.000 0.989 72 E CB 0.249 29.960 29.700 0.019 0.000 0.983 72 E HN -0.027 nan 8.360 nan 0.000 0.480 73 T N 0.977 115.531 114.554 -0.000 0.000 2.905 73 T HA 0.016 4.366 4.350 0.000 0.000 0.299 73 T C -0.270 174.448 174.700 0.031 0.000 1.024 73 T CA 0.371 62.476 62.100 0.009 0.000 1.151 73 T CB -0.170 68.718 68.868 0.032 0.000 0.987 73 T HN 0.453 nan 8.240 nan 0.000 0.535 74 Q N 2.660 122.490 119.800 0.050 0.000 2.472 74 Q HA 0.700 5.040 4.340 0.000 0.000 0.281 74 Q C -1.293 174.791 176.000 0.139 0.000 0.997 74 Q CA -1.310 54.548 55.803 0.092 0.000 0.828 74 Q CB 1.495 30.306 28.738 0.122 0.000 1.443 74 Q HN 0.624 nan 8.270 nan 0.000 0.390 75 A N 0.553 123.441 122.820 0.113 0.000 2.272 75 A HA 0.943 5.263 4.320 0.000 0.000 0.275 75 A C 0.514 178.180 177.584 0.136 0.000 1.096 75 A CA 0.418 52.526 52.037 0.118 0.000 0.822 75 A CB 0.350 19.388 19.000 0.062 0.000 1.088 75 A HN 1.601 nan 8.150 nan 0.000 0.495 76 G N -0.591 108.267 108.800 0.096 0.000 2.357 76 G HA2 0.356 4.316 3.960 0.000 0.000 0.643 76 G HA3 0.356 4.316 3.960 0.000 0.000 0.643 76 G C -1.351 173.508 174.900 -0.068 0.000 1.358 76 G CA -0.751 44.324 45.100 -0.042 0.000 0.986 76 G HN 0.829 nan 8.290 nan 0.000 0.620 77 E N -0.494 119.562 120.200 -0.241 0.000 2.197 77 E HA 0.643 4.993 4.350 0.000 0.000 0.281 77 E C -0.884 175.475 176.600 -0.401 0.000 0.995 77 E CA -0.227 56.072 56.400 -0.169 0.000 0.808 77 E CB 1.107 30.736 29.700 -0.118 0.000 1.093 77 E HN 0.337 nan 8.360 nan 0.000 0.394 78 F N 3.778 123.711 119.950 -0.028 0.000 2.443 78 F HA 0.329 4.856 4.527 0.000 0.000 0.369 78 F C -2.165 173.630 175.800 -0.008 0.000 1.090 78 F CA -2.727 55.261 58.000 -0.020 0.000 1.129 78 F CB 1.242 40.230 39.000 -0.020 0.000 1.367 78 F HN 0.251 nan 8.300 nan 0.000 0.465 79 P HA 0.072 nan 4.420 nan 0.000 0.265 79 P C -0.458 176.918 177.300 0.127 0.000 1.193 79 P CA 0.111 63.258 63.100 0.078 0.000 0.765 79 P CB 0.697 32.422 31.700 0.041 0.000 0.823 80 M N 3.996 123.671 119.600 0.124 0.000 2.197 80 M HA 0.512 4.992 4.480 0.000 0.000 0.301 80 M C -1.727 174.655 176.300 0.138 0.000 0.987 80 M CA -0.859 54.542 55.300 0.169 0.000 0.921 80 M CB 1.737 34.441 32.600 0.174 0.000 1.569 80 M HN 0.100 nan 8.290 nan 0.000 0.431 81 V N 5.167 125.174 119.914 0.155 0.000 2.760 81 V HA 0.519 4.639 4.120 0.000 0.000 0.309 81 V C -1.246 174.931 176.094 0.137 0.000 1.077 81 V CA -0.683 61.691 62.300 0.124 0.000 0.910 81 V CB 2.249 34.137 31.823 0.108 0.000 1.008 81 V HN 0.917 nan 8.190 nan 0.000 0.424 82 N N 4.493 123.253 118.700 0.099 0.000 2.415 82 N HA 0.187 4.927 4.740 0.000 0.000 0.246 82 N C 0.351 175.898 175.510 0.062 0.000 1.078 82 N CA -0.037 53.062 53.050 0.082 0.000 0.942 82 N CB 0.842 39.345 38.487 0.026 0.000 1.140 82 N HN 0.839 nan 8.380 nan 0.000 0.501 83 N N 3.059 121.814 118.700 0.092 0.000 2.268 83 N HA 0.163 4.903 4.740 0.000 0.000 0.204 83 N C 1.069 176.622 175.510 0.072 0.000 1.124 83 N CA 0.296 53.414 53.050 0.113 0.000 0.838 83 N CB 0.129 38.715 38.487 0.165 0.000 0.994 83 N HN 0.633 nan 8.380 nan 0.000 0.489 84 G N -0.267 108.465 108.800 -0.114 0.000 2.241 84 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 84 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 84 G C 0.747 175.353 174.900 -0.490 0.000 0.998 84 G CA 0.485 45.332 45.100 -0.422 0.000 0.621 84 G HN 0.547 nan 8.290 nan 0.000 0.519 85 H N -0.799 118.288 119.070 0.028 0.000 2.926 85 H HA 0.320 4.876 4.556 0.000 0.000 0.249 85 H C 1.144 176.409 175.328 -0.105 0.000 0.963 85 H CA 1.347 57.380 56.048 -0.025 0.000 1.158 85 H CB 1.317 31.076 29.762 -0.006 0.000 1.445 85 H HN 0.469 nan 8.280 nan 0.000 0.452 86 T N 0.085 114.697 114.554 0.098 0.000 2.711 86 T HA 0.348 4.698 4.350 0.000 0.000 0.302 86 T C -1.608 173.288 174.700 0.327 0.000 1.373 86 T CA -0.481 61.706 62.100 0.146 0.000 1.000 86 T CB 1.666 70.568 68.868 0.057 0.000 1.483 86 T HN -0.069 nan 8.240 nan 0.000 0.499 87 V N 2.543 122.782 119.914 0.541 0.000 2.407 87 V HA 0.670 4.790 4.120 0.000 0.000 0.278 87 V C -0.403 176.008 176.094 0.529 0.000 1.037 87 V CA -0.181 62.405 62.300 0.477 0.000 0.900 87 V CB 1.103 33.201 31.823 0.458 0.000 0.983 87 V HN 0.870 nan 8.190 nan 0.000 0.459 88 Q N 5.879 125.900 119.800 0.367 0.000 2.333 88 Q HA 0.587 4.927 4.340 0.000 0.000 0.267 88 Q C -1.409 174.751 176.000 0.267 0.000 1.012 88 Q CA -0.720 55.267 55.803 0.307 0.000 0.824 88 Q CB 1.944 30.803 28.738 0.203 0.000 1.290 88 Q HN 0.833 nan 8.270 nan 0.000 0.449 89 I N 2.434 123.145 120.570 0.235 0.000 2.354 89 I HA 0.256 4.426 4.170 0.000 0.000 0.292 89 I C -0.242 175.953 176.117 0.129 0.000 0.989 89 I CA -0.602 60.818 61.300 0.200 0.000 1.188 89 I CB 2.017 40.133 38.000 0.194 0.000 1.342 89 I HN 0.510 nan 8.210 nan 0.000 0.457 90 S N 7.056 122.822 115.700 0.109 0.000 2.528 90 S HA 0.494 4.964 4.470 0.000 0.000 0.277 90 S C -0.141 174.485 174.600 0.043 0.000 1.297 90 S CA -0.499 57.724 58.200 0.038 0.000 1.052 90 S CB 0.468 63.670 63.200 0.003 0.000 0.917 90 S HN 0.325 nan 8.310 nan 0.000 0.492 91 L N 4.634 125.850 121.223 -0.012 0.000 2.334 91 L HA 0.558 4.898 4.340 0.000 0.000 0.272 91 L C -2.036 174.766 176.870 -0.114 0.000 1.020 91 L CA -2.349 52.482 54.840 -0.014 0.000 0.812 91 L CB 1.171 43.207 42.059 -0.037 0.000 1.264 91 L HN 0.380 nan 8.230 nan 0.000 0.439 92 P HA 0.100 nan 4.420 nan 0.000 0.276 92 P C 0.154 177.373 177.300 -0.134 0.000 1.244 92 P CA -0.526 62.472 63.100 -0.169 0.000 0.801 92 P CB 1.131 32.705 31.700 -0.209 0.000 1.006 93 S N -1.215 114.427 115.700 -0.097 0.000 2.607 93 S HA -0.072 4.398 4.470 0.000 0.000 0.224 93 S C 1.262 175.800 174.600 -0.104 0.000 0.969 93 S CA 0.849 59.004 58.200 -0.076 0.000 0.927 93 S CB -1.477 61.712 63.200 -0.018 0.000 0.772 93 S HN 0.616 nan 8.310 nan 0.000 0.533 94 T N -0.492 113.989 114.554 -0.122 0.000 3.113 94 T HA 0.304 4.654 4.350 0.000 0.000 0.256 94 T C 0.548 175.127 174.700 -0.202 0.000 1.131 94 T CA -0.052 61.972 62.100 -0.128 0.000 1.074 94 T CB -0.557 68.250 68.868 -0.101 0.000 0.944 94 T HN 0.380 nan 8.240 nan 0.000 0.516 95 M N 2.345 121.761 119.600 -0.306 0.000 2.084 95 M HA 0.463 4.943 4.480 0.000 0.000 0.351 95 M C -0.184 175.905 176.300 -0.352 0.000 1.240 95 M CA -0.228 54.697 55.300 -0.625 0.000 1.083 95 M CB 1.033 33.064 32.600 -0.948 0.000 1.593 95 M HN 0.049 nan 8.290 nan 0.000 0.463 96 R N 4.097 124.514 120.500 -0.139 0.000 2.651 96 R HA 0.751 5.091 4.340 0.000 0.000 0.278 96 R C -1.117 175.299 176.300 0.194 0.000 1.010 96 R CA -0.826 55.312 56.100 0.063 0.000 0.896 96 R CB 2.732 33.020 30.300 -0.020 0.000 1.211 96 R HN 0.798 nan 8.270 nan 0.000 0.456 97 M N -0.746 118.909 119.600 0.091 0.000 2.591 97 M HA 0.635 5.115 4.480 0.000 0.000 0.306 97 M C -1.087 175.163 176.300 -0.083 0.000 1.190 97 M CA -0.619 54.644 55.300 -0.061 0.000 0.889 97 M CB 2.626 35.053 32.600 -0.288 0.000 1.728 97 M HN 0.294 nan 8.290 nan 0.000 0.458 98 T N 2.418 116.906 114.554 -0.110 0.000 2.812 98 T HA 0.576 4.926 4.350 0.000 0.000 0.282 98 T C 0.005 174.653 174.700 -0.086 0.000 0.990 98 T CA -0.766 61.292 62.100 -0.070 0.000 0.960 98 T CB 1.519 70.358 68.868 -0.049 0.000 0.948 98 T HN 0.681 nan 8.240 nan 0.000 0.438 99 V N 1.222 121.131 119.914 -0.007 0.000 3.170 99 V HA 0.780 4.900 4.120 0.000 0.000 0.309 99 V C 1.661 177.818 176.094 0.106 0.000 1.071 99 V CA -0.183 62.147 62.300 0.049 0.000 1.063 99 V CB 0.184 32.148 31.823 0.236 0.000 1.123 99 V HN 0.917 nan 8.190 nan 0.000 0.464 100 A N 1.558 124.480 122.820 0.169 0.000 1.903 100 A HA -0.251 4.069 4.320 0.000 0.000 0.219 100 A C 1.688 179.340 177.584 0.113 0.000 1.191 100 A CA 2.380 54.505 52.037 0.147 0.000 0.638 100 A CB -1.073 18.038 19.000 0.185 0.000 0.823 100 A HN 1.226 nan 8.150 nan 0.000 0.451 101 D N -1.780 118.701 120.400 0.135 0.000 2.363 101 D HA 0.240 4.880 4.640 0.000 0.000 0.226 101 D C 1.134 177.466 176.300 0.053 0.000 1.020 101 D CA 1.105 55.160 54.000 0.092 0.000 0.892 101 D CB -0.707 40.156 40.800 0.104 0.000 0.900 101 D HN 0.995 nan 8.370 nan 0.000 0.531 102 G N -0.442 108.386 108.800 0.046 0.000 2.176 102 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 102 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 102 G C 0.389 175.272 174.900 -0.029 0.000 0.979 102 G CA 0.287 45.390 45.100 0.006 0.000 0.641 102 G HN 0.466 nan 8.290 nan 0.000 0.530 103 T N 0.827 115.369 114.554 -0.020 0.000 2.916 103 T HA 0.427 4.777 4.350 0.000 0.000 0.303 103 T C 0.524 175.114 174.700 -0.183 0.000 1.025 103 T CA 0.198 62.218 62.100 -0.133 0.000 1.142 103 T CB 2.188 70.973 68.868 -0.139 0.000 0.947 103 T HN 0.474 nan 8.240 nan 0.000 0.544 104 V N 4.357 124.104 119.914 -0.277 0.000 2.370 104 V HA 0.345 4.465 4.120 0.000 0.000 0.283 104 V C -0.809 175.060 176.094 -0.376 0.000 1.023 104 V CA -0.794 61.372 62.300 -0.224 0.000 0.857 104 V CB 0.426 32.154 31.823 -0.159 0.000 0.985 104 V HN 0.769 nan 8.190 nan 0.000 0.443 105 Y N 4.575 124.798 120.300 -0.129 0.000 2.341 105 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 105 Y C 0.324 176.166 175.900 -0.096 0.000 1.014 105 Y CA -0.613 57.410 58.100 -0.127 0.000 1.111 105 Y CB 1.607 39.980 38.460 -0.145 0.000 1.194 105 Y HN 0.453 nan 8.280 nan 0.000 0.462 106 I N 3.345 123.863 120.570 -0.087 0.000 2.336 106 I HA 0.458 4.629 4.170 0.000 0.000 0.292 106 I C 0.134 176.208 176.117 -0.073 0.000 0.991 106 I CA -0.924 60.263 61.300 -0.188 0.000 1.227 106 I CB 1.268 38.937 38.000 -0.552 0.000 1.366 106 I HN 0.678 nan 8.210 nan 0.000 0.466 107 A N 4.853 127.627 122.820 -0.077 0.000 2.477 107 A HA 0.164 4.484 4.320 0.000 0.000 0.246 107 A C 0.547 178.012 177.584 -0.198 0.000 1.078 107 A CA 0.060 51.897 52.037 -0.333 0.000 0.770 107 A CB 0.916 19.705 19.000 -0.350 0.000 1.011 107 A HN 0.797 nan 8.150 nan 0.000 0.494 108 Q N 0.418 120.075 119.800 -0.238 0.000 2.581 108 Q HA 0.230 4.570 4.340 0.000 0.000 0.222 108 Q C -0.054 175.815 176.000 -0.218 0.000 0.904 108 Q CA 1.530 57.194 55.803 -0.232 0.000 0.923 108 Q CB 0.338 28.778 28.738 -0.497 0.000 1.117 108 Q HN 0.918 nan 8.270 nan 0.000 0.618 109 Q N -0.641 119.036 119.800 -0.205 0.000 2.522 109 Q HA 0.460 4.800 4.340 0.000 0.000 0.285 109 Q C -1.390 174.557 176.000 -0.088 0.000 0.982 109 Q CA -0.622 55.123 55.803 -0.096 0.000 0.805 109 Q CB 1.456 30.169 28.738 -0.043 0.000 1.457 109 Q HN 0.204 nan 8.270 nan 0.000 0.394 110 M N 2.729 122.293 119.600 -0.060 0.000 2.456 110 M HA 0.650 5.130 4.480 0.000 0.000 0.324 110 M C -1.539 174.670 176.300 -0.151 0.000 1.124 110 M CA -0.302 54.884 55.300 -0.189 0.000 0.959 110 M CB 1.628 34.091 32.600 -0.228 0.000 1.692 110 M HN 0.996 nan 8.290 nan 0.000 0.444 111 H N 1.582 120.461 119.070 -0.319 0.000 2.942 111 H HA 0.603 5.159 4.556 0.000 0.000 0.316 111 H C -2.152 172.801 175.328 -0.626 0.000 1.323 111 H CA -0.803 55.080 56.048 -0.274 0.000 1.144 111 H CB 1.214 30.966 29.762 -0.016 0.000 1.866 111 H HN 0.657 nan 8.280 nan 0.000 0.545 112 F N 0.262 120.363 119.950 0.251 0.000 2.565 112 F HA 0.366 4.893 4.527 0.000 0.000 0.313 112 F C -0.099 175.735 175.800 0.057 0.000 1.091 112 F CA -0.745 57.405 58.000 0.250 0.000 0.915 112 F CB 2.061 41.380 39.000 0.532 0.000 1.208 112 F HN 0.388 nan 8.300 nan 0.000 0.453 113 H N 1.851 121.159 119.070 0.396 0.000 2.511 113 H HA 0.303 4.859 4.556 0.000 0.000 0.328 113 H C -1.196 174.368 175.328 0.393 0.000 1.044 113 H CA -0.759 55.424 56.048 0.225 0.000 1.212 113 H CB 1.537 31.368 29.762 0.115 0.000 1.428 113 H HN 0.852 nan 8.280 nan 0.000 0.483 114 W N 2.349 123.847 121.300 0.330 0.000 3.032 114 W HA 0.672 5.332 4.660 -0.000 0.000 0.341 114 W C -0.375 176.307 176.519 0.272 0.000 1.202 114 W CA -1.024 56.484 57.345 0.271 0.000 1.132 114 W CB 0.525 30.112 29.460 0.213 0.000 1.465 114 W HN 0.574 nan 8.180 nan 0.000 0.576 115 G N -0.155 108.959 108.800 0.523 0.000 2.844 115 G HA2 0.592 4.552 3.960 0.000 0.000 0.204 115 G HA3 0.592 4.552 3.960 0.000 0.000 0.204 115 G C 0.545 175.657 174.900 0.353 0.000 1.815 115 G CA 0.248 45.563 45.100 0.358 0.000 0.739 115 G HN 1.814 nan 8.290 nan 0.000 0.807 121 I N 1.491 122.076 120.570 0.025 0.000 2.618 121 I HA 0.361 4.532 4.170 0.000 0.000 0.284 121 I C 1.411 177.552 176.117 0.041 0.000 1.146 121 I CA 1.024 62.344 61.300 0.034 0.000 1.425 121 I CB 1.717 39.719 38.000 0.003 0.000 1.383 121 I HN 0.562 nan 8.210 nan 0.000 0.562 122 S N 2.953 118.708 115.700 0.091 0.000 2.911 122 S HA 0.276 4.746 4.470 0.000 0.000 0.261 122 S C 1.396 176.102 174.600 0.177 0.000 1.021 122 S CA 0.265 58.558 58.200 0.155 0.000 1.222 122 S CB 0.038 63.360 63.200 0.204 0.000 1.171 122 S HN 0.833 nan 8.310 nan 0.000 0.669 123 G N 1.634 110.529 108.800 0.157 0.000 2.408 123 G HA2 0.100 4.060 3.960 0.000 0.000 0.213 123 G HA3 0.100 4.060 3.960 0.000 0.000 0.213 123 G C 0.688 175.703 174.900 0.192 0.000 1.177 123 G CA 0.708 45.956 45.100 0.247 0.000 0.802 123 G HN 0.655 nan 8.290 nan 0.000 0.533 124 S N 0.040 115.811 115.700 0.118 0.000 2.592 124 S HA 0.319 4.789 4.470 0.000 0.000 0.271 124 S C 0.737 175.297 174.600 -0.067 0.000 1.326 124 S CA -0.169 58.135 58.200 0.174 0.000 1.024 124 S CB 2.047 65.478 63.200 0.386 0.000 0.921 124 S HN 0.418 nan 8.310 nan 0.000 0.527 125 E N 0.777 120.972 120.200 -0.008 0.000 2.060 125 E HA -0.008 4.342 4.350 0.000 0.000 0.189 125 E C -0.084 176.408 176.600 -0.180 0.000 0.974 125 E CA 0.722 57.036 56.400 -0.143 0.000 0.808 125 E CB -0.144 29.451 29.700 -0.176 0.000 0.768 125 E HN 0.766 nan 8.360 nan 0.000 0.453 126 H N 0.354 119.464 119.070 0.067 0.000 2.615 126 H HA 0.144 4.700 4.556 -0.000 0.000 0.363 126 H C 0.159 175.542 175.328 0.092 0.000 1.148 126 H CA 0.343 56.446 56.048 0.091 0.000 1.401 126 H CB 1.058 30.946 29.762 0.210 0.000 1.461 126 H HN 0.016 nan 8.280 nan 0.000 0.588 127 T N -0.954 113.656 114.554 0.094 0.000 2.916 127 T HA 0.656 5.006 4.350 0.000 0.000 0.292 127 T C -0.883 173.788 174.700 -0.049 0.000 1.064 127 T CA -0.968 61.079 62.100 -0.088 0.000 1.011 127 T CB 1.259 70.035 68.868 -0.153 0.000 1.152 127 T HN 0.280 nan 8.240 nan 0.000 0.510 128 V N 2.216 122.053 119.914 -0.128 0.000 2.443 128 V HA 0.356 4.476 4.120 0.000 0.000 0.293 128 V C -0.616 175.434 176.094 -0.072 0.000 1.021 128 V CA -0.720 61.545 62.300 -0.059 0.000 0.848 128 V CB 1.100 32.954 31.823 0.052 0.000 0.998 128 V HN 1.122 nan 8.190 nan 0.000 0.424 129 D N 4.346 124.703 120.400 -0.071 0.000 2.701 129 D HA -0.211 4.429 4.640 0.000 0.000 0.235 129 D C 1.355 177.610 176.300 -0.076 0.000 1.155 129 D CA 1.766 55.729 54.000 -0.061 0.000 0.649 129 D CB -0.986 39.795 40.800 -0.032 0.000 1.050 129 D HN 1.447 nan 8.370 nan 0.000 0.425 130 G N -1.379 107.364 108.800 -0.096 0.000 2.179 130 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 130 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 130 G C 0.231 175.049 174.900 -0.137 0.000 0.977 130 G CA 0.261 45.300 45.100 -0.101 0.000 0.641 130 G HN 0.444 nan 8.290 nan 0.000 0.533 131 I N 1.015 121.474 120.570 -0.186 0.000 2.331 131 I HA 0.492 4.662 4.170 0.000 0.000 0.292 131 I C 0.855 176.699 176.117 -0.455 0.000 0.998 131 I CA -1.236 59.897 61.300 -0.277 0.000 1.267 131 I CB 1.258 39.093 38.000 -0.275 0.000 1.386 131 I HN 0.222 nan 8.210 nan 0.000 0.476 132 R N 4.846 125.104 120.500 -0.404 0.000 2.532 132 R HA 0.385 4.725 4.340 0.000 0.000 0.272 132 R C -0.601 175.374 176.300 -0.542 0.000 1.032 132 R CA -0.451 55.395 56.100 -0.424 0.000 1.089 132 R CB 0.915 31.053 30.300 -0.270 0.000 1.098 132 R HN 0.545 nan 8.270 nan 0.000 0.526 133 H N 1.007 120.007 119.070 -0.117 0.000 2.737 133 H HA 0.107 4.663 4.556 0.000 0.000 0.358 133 H C 1.147 176.538 175.328 0.105 0.000 1.187 133 H CA -0.315 55.727 56.048 -0.011 0.000 1.221 133 H CB 1.917 31.677 29.762 -0.003 0.000 1.799 133 H HN 0.473 nan 8.280 nan 0.000 0.568 134 V N -0.645 119.454 119.914 0.308 0.000 2.453 134 V HA 0.133 4.253 4.120 0.000 0.000 0.247 134 V C 0.889 177.179 176.094 0.326 0.000 1.048 134 V CA 1.358 63.813 62.300 0.258 0.000 1.049 134 V CB -0.248 31.701 31.823 0.209 0.000 0.672 134 V HN 0.398 nan 8.190 nan 0.000 0.457 135 I N -0.194 120.604 120.570 0.381 0.000 2.722 135 I HA 0.531 4.701 4.170 0.000 0.000 0.295 135 I C -0.775 175.628 176.117 0.477 0.000 1.161 135 I CA -0.402 61.160 61.300 0.437 0.000 1.032 135 I CB 2.621 40.861 38.000 0.399 0.000 1.244 135 I HN 0.167 nan 8.210 nan 0.000 0.421 136 E N 5.725 126.196 120.200 0.452 0.000 2.210 136 E HA 0.617 4.967 4.350 0.000 0.000 0.266 136 E C -1.524 175.187 176.600 0.185 0.000 0.883 136 E CA -0.630 55.975 56.400 0.342 0.000 0.761 136 E CB 1.798 31.692 29.700 0.323 0.000 1.156 136 E HN 0.437 nan 8.360 nan 0.000 0.412 137 I N 3.736 124.366 120.570 0.100 0.000 2.359 137 I HA 0.299 4.470 4.170 0.000 0.000 0.294 137 I C -0.379 175.715 176.117 -0.038 0.000 0.987 137 I CA -0.501 60.753 61.300 -0.077 0.000 1.225 137 I CB 1.284 39.284 38.000 -0.000 0.000 1.366 137 I HN 0.492 nan 8.210 nan 0.000 0.466 138 H N 6.282 125.150 119.070 -0.337 0.000 2.547 138 H HA 0.542 5.098 4.556 0.000 0.000 0.342 138 H C -0.825 174.244 175.328 -0.432 0.000 1.048 138 H CA -0.830 55.022 56.048 -0.327 0.000 1.204 138 H CB 2.081 31.611 29.762 -0.386 0.000 1.493 138 H HN 0.375 nan 8.280 nan 0.000 0.511 139 I N 4.403 124.905 120.570 -0.114 0.000 2.328 139 I HA 0.162 4.332 4.170 0.000 0.000 0.287 139 I C -0.246 175.792 176.117 -0.133 0.000 1.012 139 I CA -0.814 60.394 61.300 -0.153 0.000 1.195 139 I CB 1.461 39.416 38.000 -0.076 0.000 1.350 139 I HN 0.245 nan 8.210 nan 0.000 0.464 140 V N 6.354 126.169 119.914 -0.164 0.000 2.498 140 V HA 0.257 4.377 4.120 0.000 0.000 0.279 140 V C -0.379 175.610 176.094 -0.175 0.000 1.048 140 V CA -0.297 61.958 62.300 -0.076 0.000 0.967 140 V CB 0.812 32.663 31.823 0.045 0.000 0.988 140 V HN 0.608 nan 8.190 nan 0.000 0.473 141 H N 3.164 122.228 119.070 -0.009 0.000 2.747 141 H HA 0.686 5.242 4.556 0.000 0.000 0.371 141 H C -0.781 174.714 175.328 0.278 0.000 1.161 141 H CA -0.632 55.460 56.048 0.073 0.000 1.167 141 H CB 1.683 31.445 29.762 0.001 0.000 1.732 141 H HN 0.696 nan 8.280 nan 0.000 0.544 142 Y N -0.834 119.704 120.300 0.397 0.000 2.524 142 Y HA 0.451 5.001 4.550 0.000 0.000 0.344 142 Y C -0.266 175.887 175.900 0.421 0.000 1.012 142 Y CA -1.426 56.940 58.100 0.445 0.000 1.068 142 Y CB 1.087 39.794 38.460 0.410 0.000 1.249 142 Y HN 0.508 nan 8.280 nan 0.000 0.468 143 N N 1.602 120.575 118.700 0.454 0.000 2.452 143 N HA -0.039 4.701 4.740 0.000 0.000 0.266 143 N C 0.982 176.483 175.510 -0.015 0.000 1.209 143 N CA 0.859 53.895 53.050 -0.024 0.000 0.929 143 N CB 1.212 39.768 38.487 0.115 0.000 1.063 143 N HN 0.890 nan 8.380 nan 0.000 0.472 144 S N 3.636 119.181 115.700 -0.259 0.000 2.465 144 S HA -0.214 4.256 4.470 0.000 0.000 0.241 144 S C 1.523 176.043 174.600 -0.134 0.000 1.000 144 S CA 1.093 59.185 58.200 -0.181 0.000 0.964 144 S CB -0.281 62.796 63.200 -0.204 0.000 0.763 144 S HN 0.806 nan 8.310 nan 0.000 0.512 145 K N -0.140 120.100 120.400 -0.266 0.000 2.280 145 K HA -0.087 4.233 4.320 0.000 0.000 0.202 145 K C -0.299 176.039 176.600 -0.436 0.000 1.047 145 K CA 0.527 56.577 56.287 -0.395 0.000 0.942 145 K CB -0.400 31.775 32.500 -0.542 0.000 0.739 145 K HN 0.470 nan 8.250 nan 0.000 0.457 146 Y N 1.546 121.903 120.300 0.095 0.000 2.376 146 Y HA 0.235 4.785 4.550 -0.000 0.000 0.325 146 Y C 1.219 177.213 175.900 0.156 0.000 1.199 146 Y CA -1.112 57.058 58.100 0.116 0.000 1.206 146 Y CB 1.320 39.860 38.460 0.132 0.000 1.229 146 Y HN -0.228 nan 8.280 nan 0.000 0.480 147 K N 0.661 121.213 120.400 0.253 0.000 2.365 147 K HA 0.025 4.345 4.320 0.000 0.000 0.199 147 K C 0.032 176.716 176.600 0.139 0.000 1.045 147 K CA 0.799 57.185 56.287 0.165 0.000 0.962 147 K CB 0.017 32.575 32.500 0.097 0.000 0.759 147 K HN 0.704 nan 8.250 nan 0.000 0.469 148 S N -1.953 113.783 115.700 0.059 0.000 2.596 148 S HA 0.144 4.614 4.470 0.000 0.000 0.270 148 S C 0.314 174.605 174.600 -0.515 0.000 1.155 148 S CA -0.935 57.161 58.200 -0.174 0.000 0.827 148 S CB 0.663 63.808 63.200 -0.092 0.000 1.130 148 S HN 0.120 nan 8.310 nan 0.000 0.467 149 Y N 1.557 121.265 120.300 -0.987 0.000 2.165 149 Y HA -0.107 4.443 4.550 0.000 0.000 0.286 149 Y C 1.546 177.234 175.900 -0.352 0.000 1.155 149 Y CA 2.435 60.030 58.100 -0.842 0.000 1.164 149 Y CB -0.549 37.596 38.460 -0.525 0.000 0.978 149 Y HN 0.775 nan 8.280 nan 0.000 0.513 150 D N 0.067 120.272 120.400 -0.325 0.000 2.178 150 D HA -0.163 4.477 4.640 0.000 0.000 0.202 150 D C 2.318 178.447 176.300 -0.286 0.000 0.974 150 D CA 1.613 55.415 54.000 -0.330 0.000 0.841 150 D CB -0.289 40.407 40.800 -0.173 0.000 0.953 150 D HN 0.466 nan 8.370 nan 0.000 0.478 151 I N 0.965 121.396 120.570 -0.231 0.000 2.202 151 I HA -0.227 3.943 4.170 0.000 0.000 0.242 151 I C 2.428 178.315 176.117 -0.383 0.000 1.091 151 I CA 0.946 62.110 61.300 -0.226 0.000 1.368 151 I CB -0.188 37.749 38.000 -0.105 0.000 1.058 151 I HN -0.079 nan 8.210 nan 0.000 0.410 152 A N 0.137 122.737 122.820 -0.366 0.000 1.978 152 A HA -0.262 4.058 4.320 0.000 0.000 0.220 152 A C 2.212 179.614 177.584 -0.304 0.000 1.170 152 A CA 1.520 53.333 52.037 -0.375 0.000 0.636 152 A CB -0.618 18.445 19.000 0.104 0.000 0.810 152 A HN 0.501 nan 8.150 nan 0.000 0.448 153 Q N -1.121 118.471 119.800 -0.347 0.000 2.291 153 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 153 Q C 0.834 176.708 176.000 -0.209 0.000 0.976 153 Q CA 1.207 56.830 55.803 -0.299 0.000 0.875 153 Q CB -0.041 28.443 28.738 -0.423 0.000 0.927 153 Q HN 0.538 nan 8.270 nan 0.000 0.450 154 D N -0.682 119.581 120.400 -0.229 0.000 2.369 154 D HA 0.171 4.811 4.640 0.000 0.000 0.211 154 D C -0.531 175.664 176.300 -0.176 0.000 1.077 154 D CA 0.014 53.913 54.000 -0.170 0.000 0.842 154 D CB 0.470 41.177 40.800 -0.156 0.000 0.947 154 D HN 0.125 nan 8.370 nan 0.000 0.509 155 A N 1.423 124.082 122.820 -0.269 0.000 2.303 155 A HA 0.582 4.902 4.320 0.000 0.000 0.317 155 A C -2.437 175.105 177.584 -0.069 0.000 1.149 155 A CA -1.288 50.584 52.037 -0.274 0.000 0.822 155 A CB 0.747 19.218 19.000 -0.882 0.000 1.131 155 A HN -0.086 nan 8.150 nan 0.000 0.493 156 P HA 0.060 nan 4.420 nan 0.000 0.266 156 P C -0.723 176.685 177.300 0.181 0.000 1.195 156 P CA 0.481 63.634 63.100 0.088 0.000 0.768 156 P CB 0.332 32.084 31.700 0.087 0.000 0.838 157 D N 1.341 121.842 120.400 0.169 0.000 2.837 157 D HA -0.155 4.485 4.640 0.000 0.000 0.230 157 D C 1.331 177.861 176.300 0.383 0.000 1.152 157 D CA 1.482 55.637 54.000 0.258 0.000 0.736 157 D CB -1.680 39.253 40.800 0.222 0.000 1.084 157 D HN 0.683 nan 8.370 nan 0.000 0.429 158 G N -0.804 108.170 108.800 0.290 0.000 2.430 158 G HA2 0.236 4.196 3.960 0.000 0.000 0.216 158 G HA3 0.236 4.196 3.960 0.000 0.000 0.216 158 G C 0.778 175.926 174.900 0.412 0.000 1.146 158 G CA 0.253 45.531 45.100 0.298 0.000 0.793 158 G HN 0.331 nan 8.290 nan 0.000 0.537 159 L N -0.221 121.187 121.223 0.308 0.000 2.370 159 L HA 0.772 5.112 4.340 0.000 0.000 0.266 159 L C -0.585 176.231 176.870 -0.091 0.000 1.002 159 L CA -1.094 53.858 54.840 0.187 0.000 0.818 159 L CB 2.533 44.630 42.059 0.063 0.000 1.325 159 L HN 0.033 nan 8.230 nan 0.000 0.418 160 A N 1.949 124.577 122.820 -0.320 0.000 2.422 160 A HA 0.847 5.167 4.320 0.000 0.000 0.302 160 A C -1.276 176.073 177.584 -0.391 0.000 1.041 160 A CA -0.514 51.168 52.037 -0.591 0.000 0.708 160 A CB 1.955 20.160 19.000 -1.325 0.000 1.257 160 A HN 0.348 nan 8.150 nan 0.000 0.414 161 V N 3.084 122.677 119.914 -0.535 0.000 2.487 161 V HA 0.407 4.527 4.120 0.000 0.000 0.298 161 V C -0.244 175.709 176.094 -0.236 0.000 1.028 161 V CA -0.530 61.491 62.300 -0.465 0.000 0.860 161 V CB 1.621 32.802 31.823 -1.069 0.000 0.991 161 V HN 0.829 nan 8.190 nan 0.000 0.427 162 L N 4.500 125.664 121.223 -0.098 0.000 2.265 162 L HA 0.789 5.129 4.340 0.000 0.000 0.288 162 L C 0.191 177.060 176.870 -0.002 0.000 1.058 162 L CA -0.161 54.639 54.840 -0.065 0.000 0.809 162 L CB 1.328 43.325 42.059 -0.104 0.000 1.179 162 L HN 0.840 nan 8.230 nan 0.000 0.429 163 A N 4.377 127.218 122.820 0.036 0.000 2.365 163 A HA 0.890 5.210 4.320 0.000 0.000 0.318 163 A C -0.962 176.553 177.584 -0.116 0.000 1.091 163 A CA -0.412 51.678 52.037 0.089 0.000 0.763 163 A CB 1.753 20.868 19.000 0.192 0.000 1.248 163 A HN 0.797 nan 8.150 nan 0.000 0.442 164 A N 1.351 124.088 122.820 -0.138 0.000 2.422 164 A HA 0.780 5.100 4.320 0.000 0.000 0.302 164 A C -1.125 176.344 177.584 -0.191 0.000 1.041 164 A CA -0.472 51.431 52.037 -0.224 0.000 0.708 164 A CB 0.579 19.530 19.000 -0.082 0.000 1.257 164 A HN 0.658 nan 8.150 nan 0.000 0.414 165 F N 1.080 121.013 119.950 -0.028 0.000 2.371 165 F HA 0.510 5.037 4.527 0.000 0.000 0.329 165 F C 0.591 176.505 175.800 0.189 0.000 1.107 165 F CA -0.572 57.474 58.000 0.078 0.000 1.137 165 F CB 1.378 40.347 39.000 -0.051 0.000 1.214 165 F HN 0.266 nan 8.300 nan 0.000 0.536 166 V N 1.190 121.373 119.914 0.448 0.000 2.481 166 V HA 0.655 4.775 4.120 0.000 0.000 0.286 166 V C 0.087 176.361 176.094 0.300 0.000 1.042 166 V CA -0.593 61.901 62.300 0.323 0.000 0.928 166 V CB 1.034 32.992 31.823 0.225 0.000 0.986 166 V HN 0.850 nan 8.190 nan 0.000 0.462 167 E N 2.687 123.016 120.200 0.214 0.000 2.244 167 E HA 0.790 5.140 4.350 0.000 0.000 0.266 167 E C -0.745 176.009 176.600 0.257 0.000 0.914 167 E CA -0.382 56.086 56.400 0.112 0.000 0.794 167 E CB 2.120 31.764 29.700 -0.094 0.000 1.210 167 E HN 1.204 nan 8.360 nan 0.000 0.414 168 V N -1.523 118.509 119.914 0.196 0.000 2.914 168 V HA 0.924 5.044 4.120 0.000 0.000 0.314 168 V C 0.057 176.090 176.094 -0.102 0.000 1.084 168 V CA -0.262 62.129 62.300 0.152 0.000 0.963 168 V CB 1.588 33.465 31.823 0.090 0.000 1.025 168 V HN 1.085 nan 8.190 nan 0.000 0.432 169 K N 2.143 122.288 120.400 -0.425 0.000 2.482 169 K HA 0.416 4.736 4.320 0.000 0.000 0.303 169 K C 0.630 176.956 176.600 -0.457 0.000 2.010 169 K CA 0.351 56.315 56.287 -0.538 0.000 1.065 169 K CB 0.026 32.020 32.500 -0.843 0.000 3.203 169 K HN 0.929 nan 8.250 nan 0.000 0.903 170 N N 0.462 118.807 118.700 -0.592 0.000 2.433 170 N HA 0.258 4.998 4.740 0.000 0.000 0.270 170 N C -1.197 174.213 175.510 -0.166 0.000 1.354 170 N CA -0.437 52.448 53.050 -0.275 0.000 0.889 170 N CB 0.051 38.434 38.487 -0.173 0.000 1.285 170 N HN 0.167 nan 8.380 nan 0.000 0.503 171 Y N 1.414 121.714 120.300 0.001 0.000 2.397 171 Y HA 0.389 4.939 4.550 -0.000 0.000 0.335 171 Y C -1.446 174.458 175.900 0.007 0.000 1.213 171 Y CA -2.352 55.752 58.100 0.007 0.000 1.391 171 Y CB 0.399 38.867 38.460 0.012 0.000 1.293 171 Y HN 0.247 nan 8.280 nan 0.000 0.557 172 P HA 0.032 nan 4.420 nan 0.000 0.275 172 P C -0.579 176.776 177.300 0.091 0.000 1.266 172 P CA -0.647 62.512 63.100 0.098 0.000 0.793 172 P CB 0.669 32.412 31.700 0.072 0.000 1.074 173 E N 0.874 121.108 120.200 0.058 0.000 2.608 173 E HA -0.110 4.240 4.350 0.000 0.000 0.259 173 E C 0.171 176.804 176.600 0.055 0.000 0.951 173 E CA -0.024 56.407 56.400 0.052 0.000 0.945 173 E CB -0.007 29.713 29.700 0.033 0.000 0.916 173 E HN 0.240 nan 8.360 nan 0.000 0.477 174 N N 3.277 122.024 118.700 0.078 0.000 2.401 174 N HA -0.024 4.717 4.740 0.000 0.000 0.255 174 N C 0.687 176.272 175.510 0.126 0.000 1.110 174 N CA 0.262 53.385 53.050 0.122 0.000 0.949 174 N CB 1.190 39.777 38.487 0.166 0.000 1.110 174 N HN 0.601 nan 8.380 nan 0.000 0.490 175 T N 1.490 116.018 114.554 -0.042 0.000 2.995 175 T HA -0.073 4.277 4.350 0.000 0.000 0.269 175 T C 1.320 175.909 174.700 -0.186 0.000 1.091 175 T CA 0.914 62.916 62.100 -0.165 0.000 1.128 175 T CB -0.414 68.266 68.868 -0.315 0.000 0.891 175 T HN 0.472 nan 8.240 nan 0.000 0.492 176 Y N -0.029 120.335 120.300 0.106 0.000 2.497 176 Y HA 0.168 4.718 4.550 0.000 0.000 0.292 176 Y C 1.490 177.355 175.900 -0.059 0.000 1.137 176 Y CA 0.038 58.148 58.100 0.017 0.000 1.285 176 Y CB -0.567 37.889 38.460 -0.007 0.000 0.991 176 Y HN 0.305 nan 8.280 nan 0.000 0.556 177 Y N -1.769 118.624 120.300 0.154 0.000 2.457 177 Y HA 0.048 4.598 4.550 0.000 0.000 0.263 177 Y C 2.212 178.217 175.900 0.175 0.000 1.164 177 Y CA 0.012 58.219 58.100 0.180 0.000 1.274 177 Y CB 0.013 38.577 38.460 0.174 0.000 1.097 177 Y HN -0.034 nan 8.280 nan 0.000 0.523 178 S N 0.339 116.162 115.700 0.204 0.000 2.359 178 S HA -0.196 4.274 4.470 0.000 0.000 0.224 178 S C 1.792 176.468 174.600 0.127 0.000 1.035 178 S CA 1.608 59.885 58.200 0.129 0.000 1.018 178 S CB -0.231 63.004 63.200 0.058 0.000 0.876 178 S HN 0.511 nan 8.310 nan 0.000 0.448 179 N N 0.982 119.766 118.700 0.141 0.000 2.142 179 N HA -0.029 4.711 4.740 0.000 0.000 0.186 179 N C 1.444 177.125 175.510 0.284 0.000 1.023 179 N CA 0.885 54.054 53.050 0.199 0.000 0.852 179 N CB -0.644 37.944 38.487 0.168 0.000 0.998 179 N HN 0.419 nan 8.380 nan 0.000 0.424 180 F N 2.045 122.043 119.950 0.080 0.000 2.069 180 F HA -0.152 4.375 4.527 0.000 0.000 0.298 180 F C 2.023 177.865 175.800 0.070 0.000 1.113 180 F CA 1.268 59.304 58.000 0.061 0.000 1.214 180 F CB -0.326 38.665 39.000 -0.015 0.000 0.978 180 F HN -0.104 nan 8.300 nan 0.000 0.474 181 I N 0.104 120.624 120.570 -0.083 0.000 2.226 181 I HA -0.269 3.901 4.170 0.000 0.000 0.245 181 I C 2.510 178.510 176.117 -0.195 0.000 1.100 181 I CA 1.539 62.697 61.300 -0.236 0.000 1.374 181 I CB -1.670 36.328 38.000 -0.003 0.000 1.057 181 I HN 0.199 nan 8.210 nan 0.000 0.413 182 S N -0.478 115.172 115.700 -0.084 0.000 2.399 182 S HA -0.188 4.282 4.470 0.000 0.000 0.231 182 S C 1.795 176.253 174.600 -0.237 0.000 1.022 182 S CA 1.039 59.159 58.200 -0.133 0.000 0.983 182 S CB -0.407 62.725 63.200 -0.113 0.000 0.803 182 S HN 0.526 nan 8.310 nan 0.000 0.480 183 H N 0.797 119.785 119.070 -0.135 0.000 2.547 183 H HA 0.235 4.791 4.556 0.000 0.000 0.272 183 H C 1.733 176.955 175.328 -0.178 0.000 0.989 183 H CA 0.425 56.402 56.048 -0.119 0.000 1.214 183 H CB -0.168 29.555 29.762 -0.066 0.000 1.389 183 H HN 0.242 nan 8.280 nan 0.000 0.577 184 L N -0.227 120.863 121.223 -0.222 0.000 2.081 184 L HA -0.231 4.109 4.340 0.000 0.000 0.212 184 L C 2.598 179.367 176.870 -0.169 0.000 1.080 184 L CA 0.998 55.682 54.840 -0.260 0.000 0.754 184 L CB -0.504 41.330 42.059 -0.374 0.000 0.893 184 L HN 0.365 nan 8.230 nan 0.000 0.433 185 A N 0.239 122.969 122.820 -0.149 0.000 2.019 185 A HA -0.216 4.104 4.320 0.000 0.000 0.219 185 A C 1.836 179.379 177.584 -0.069 0.000 1.164 185 A CA 1.958 53.928 52.037 -0.111 0.000 0.644 185 A CB -0.761 18.179 19.000 -0.101 0.000 0.805 185 A HN 0.601 nan 8.150 nan 0.000 0.449 186 N N -0.620 118.051 118.700 -0.048 0.000 2.398 186 N HA 0.177 4.917 4.740 0.000 0.000 0.188 186 N C 0.673 176.202 175.510 0.033 0.000 1.122 186 N CA 0.772 53.828 53.050 0.010 0.000 0.866 186 N CB 0.097 38.618 38.487 0.056 0.000 0.970 186 N HN 0.741 nan 8.380 nan 0.000 0.462 187 I N -3.146 117.422 120.570 -0.003 0.000 3.426 187 I HA 0.268 4.438 4.170 0.000 0.000 0.329 187 I C 1.170 177.255 176.117 -0.054 0.000 1.553 187 I CA -0.519 60.786 61.300 0.008 0.000 1.019 187 I CB 0.459 38.474 38.000 0.025 0.000 1.376 187 I HN -0.170 nan 8.210 nan 0.000 0.525 188 K N 1.220 121.553 120.400 -0.112 0.000 2.103 188 K HA -0.083 4.237 4.320 0.000 0.000 0.207 188 K C -0.272 176.064 176.600 -0.440 0.000 1.048 188 K CA 1.426 57.524 56.287 -0.316 0.000 0.930 188 K CB 0.011 32.243 32.500 -0.446 0.000 0.716 188 K HN 0.449 nan 8.250 nan 0.000 0.444 189 Y N 0.775 121.047 120.300 -0.047 0.000 2.387 189 Y HA 0.300 4.850 4.550 0.000 0.000 0.330 189 Y C -2.158 173.693 175.900 -0.082 0.000 1.133 189 Y CA -3.208 54.853 58.100 -0.064 0.000 1.152 189 Y CB 0.921 39.355 38.460 -0.044 0.000 1.215 189 Y HN 0.024 nan 8.280 nan 0.000 0.466 190 P HA 0.068 nan 4.420 nan 0.000 0.266 190 P C 0.732 178.034 177.300 0.004 0.000 1.195 190 P CA 1.397 64.425 63.100 -0.120 0.000 0.768 190 P CB 0.600 31.999 31.700 -0.500 0.000 0.838 191 G N 1.248 110.066 108.800 0.030 0.000 2.212 191 G HA2 -0.284 3.676 3.960 0.000 0.000 0.266 191 G HA3 -0.284 3.676 3.960 0.000 0.000 0.266 191 G C 0.172 175.111 174.900 0.065 0.000 0.978 191 G CA -0.164 44.974 45.100 0.064 0.000 0.632 191 G HN 0.598 nan 8.290 nan 0.000 0.537 192 Q N 0.276 120.118 119.800 0.071 0.000 2.364 192 Q HA 0.538 4.878 4.340 0.000 0.000 0.267 192 Q C 0.547 176.590 176.000 0.070 0.000 0.999 192 Q CA 0.307 56.156 55.803 0.075 0.000 0.886 192 Q CB 0.528 29.323 28.738 0.095 0.000 1.243 192 Q HN 0.557 nan 8.270 nan 0.000 0.415 193 R N 0.659 121.200 120.500 0.068 0.000 2.795 193 R HA 0.642 4.982 4.340 0.000 0.000 0.275 193 R C -0.721 175.623 176.300 0.072 0.000 0.981 193 R CA -0.617 55.525 56.100 0.070 0.000 0.917 193 R CB 2.283 32.619 30.300 0.060 0.000 1.202 193 R HN 0.492 nan 8.270 nan 0.000 0.469 194 T N -0.078 114.521 114.554 0.075 0.000 2.843 194 T HA 0.474 4.824 4.350 0.000 0.000 0.302 194 T C -1.324 173.396 174.700 0.033 0.000 1.232 194 T CA -0.511 61.635 62.100 0.077 0.000 1.009 194 T CB 1.928 70.883 68.868 0.145 0.000 1.254 194 T HN 0.674 nan 8.240 nan 0.000 0.504 195 T N 1.676 116.224 114.554 -0.010 0.000 2.863 195 T HA 0.725 5.075 4.350 0.000 0.000 0.285 195 T C -0.877 173.730 174.700 -0.155 0.000 1.009 195 T CA -0.770 61.312 62.100 -0.031 0.000 0.989 195 T CB 0.658 69.529 68.868 0.005 0.000 1.004 195 T HN 0.480 nan 8.240 nan 0.000 0.455 196 L N 3.822 125.002 121.223 -0.072 0.000 2.309 196 L HA 0.399 4.739 4.340 0.000 0.000 0.282 196 L C 1.710 178.634 176.870 0.090 0.000 1.036 196 L CA -0.925 53.864 54.840 -0.085 0.000 0.806 196 L CB 1.841 43.876 42.059 -0.040 0.000 1.220 196 L HN 1.003 nan 8.230 nan 0.000 0.429 197 T N -1.749 112.843 114.554 0.064 0.000 3.113 197 T HA 0.274 4.624 4.350 0.000 0.000 0.256 197 T C 0.651 175.451 174.700 0.167 0.000 1.131 197 T CA 0.240 62.403 62.100 0.105 0.000 1.074 197 T CB 0.153 69.059 68.868 0.063 0.000 0.944 197 T HN 0.749 nan 8.240 nan 0.000 0.516 198 G N 0.186 109.087 108.800 0.168 0.000 2.579 198 G HA2 0.568 4.528 3.960 0.000 0.000 0.292 198 G HA3 0.568 4.528 3.960 0.000 0.000 0.292 198 G C -2.542 172.294 174.900 -0.107 0.000 1.484 198 G CA -0.770 44.412 45.100 0.137 0.000 0.813 198 G HN 0.293 nan 8.290 nan 0.000 0.515 199 L N 0.221 121.267 121.223 -0.296 0.000 2.653 199 L HA 0.743 5.083 4.340 0.000 0.000 0.257 199 L C -1.944 174.731 176.870 -0.325 0.000 0.969 199 L CA -0.657 53.871 54.840 -0.520 0.000 0.869 199 L CB 2.624 43.904 42.059 -1.298 0.000 1.439 199 L HN 0.557 nan 8.230 nan 0.000 0.414 200 D N 2.241 122.507 120.400 -0.225 0.000 2.412 200 D HA 0.275 4.915 4.640 0.000 0.000 0.276 200 D C 0.693 176.880 176.300 -0.188 0.000 1.196 200 D CA -0.111 53.803 54.000 -0.143 0.000 0.905 200 D CB 1.216 41.987 40.800 -0.048 0.000 1.081 200 D HN 0.279 nan 8.370 nan 0.000 0.502 201 V N 2.808 122.622 119.914 -0.166 0.000 2.343 201 V HA -0.252 3.868 4.120 0.000 0.000 0.247 201 V C 2.561 178.590 176.094 -0.108 0.000 1.051 201 V CA 2.024 64.249 62.300 -0.124 0.000 1.036 201 V CB -0.476 31.354 31.823 0.011 0.000 0.654 201 V HN 0.584 nan 8.190 nan 0.000 0.451 202 Q N -0.135 119.619 119.800 -0.075 0.000 2.112 202 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 202 Q C 1.589 177.452 176.000 -0.228 0.000 0.987 202 Q CA 2.223 57.944 55.803 -0.137 0.000 0.858 202 Q CB -0.134 28.548 28.738 -0.094 0.000 0.905 202 Q HN 0.587 nan 8.270 nan 0.000 0.420 203 D N -0.530 119.662 120.400 -0.347 0.000 2.349 203 D HA 0.027 4.667 4.640 0.000 0.000 0.215 203 D C 1.290 177.313 176.300 -0.462 0.000 1.016 203 D CA 0.459 54.073 54.000 -0.642 0.000 0.870 203 D CB 0.124 40.110 40.800 -1.358 0.000 0.917 203 D HN 0.396 nan 8.370 nan 0.000 0.524 204 M N -0.214 119.241 119.600 -0.243 0.000 2.558 204 M HA 0.082 4.562 4.480 0.000 0.000 0.255 204 M C 0.761 177.125 176.300 0.107 0.000 1.113 204 M CA 0.441 55.697 55.300 -0.074 0.000 1.097 204 M CB 0.513 32.891 32.600 -0.371 0.000 1.426 204 M HN -0.117 nan 8.290 nan 0.000 0.488 205 L N -0.395 120.809 121.223 -0.030 0.000 2.472 205 L HA 0.391 4.731 4.340 0.000 0.000 0.256 205 L C -2.069 174.786 176.870 -0.026 0.000 1.111 205 L CA -2.237 52.588 54.840 -0.026 0.000 0.800 205 L CB 0.111 42.105 42.059 -0.109 0.000 1.286 205 L HN -0.236 nan 8.230 nan 0.000 0.479 206 P HA 0.066 nan 4.420 nan 0.000 0.270 206 P C 0.328 177.589 177.300 -0.066 0.000 1.223 206 P CA 0.019 63.101 63.100 -0.031 0.000 0.785 206 P CB 0.529 32.203 31.700 -0.043 0.000 0.923 207 R N 1.949 122.417 120.500 -0.052 0.000 2.091 207 R HA -0.160 4.180 4.340 0.000 0.000 0.238 207 R C 1.059 177.305 176.300 -0.090 0.000 1.136 207 R CA 1.817 57.876 56.100 -0.068 0.000 0.959 207 R CB -1.594 28.680 30.300 -0.042 0.000 0.856 207 R HN 0.571 nan 8.270 nan 0.000 0.437 208 N N 1.053 119.697 118.700 -0.093 0.000 2.420 208 N HA 0.179 4.919 4.740 0.000 0.000 0.249 208 N C -0.121 175.298 175.510 -0.152 0.000 1.033 208 N CA -0.251 52.712 53.050 -0.144 0.000 0.944 208 N CB 1.084 39.472 38.487 -0.165 0.000 1.113 208 N HN 0.360 nan 8.380 nan 0.000 0.502 209 L N 2.909 124.033 121.223 -0.164 0.000 2.769 209 L HA 0.157 4.497 4.340 0.000 0.000 0.240 209 L C 1.374 178.169 176.870 -0.126 0.000 1.163 209 L CA 0.055 54.809 54.840 -0.144 0.000 0.962 209 L CB 0.257 42.217 42.059 -0.166 0.000 1.258 209 L HN 0.482 nan 8.230 nan 0.000 0.513 210 Q N -0.854 118.810 119.800 -0.228 0.000 2.089 210 Q HA 0.030 4.370 4.340 0.000 0.000 0.195 210 Q C 0.164 176.095 176.000 -0.115 0.000 0.963 210 Q CA 0.942 56.594 55.803 -0.251 0.000 0.834 210 Q CB 0.198 28.620 28.738 -0.527 0.000 0.906 210 Q HN 0.517 nan 8.270 nan 0.000 0.452 211 H N -0.336 118.670 119.070 -0.108 0.000 2.562 211 H HA 0.347 4.903 4.556 0.000 0.000 0.314 211 H C -1.212 174.079 175.328 -0.061 0.000 1.079 211 H CA -0.917 55.001 56.048 -0.216 0.000 1.349 211 H CB 0.574 29.933 29.762 -0.672 0.000 1.432 211 H HN 0.121 nan 8.280 nan 0.000 0.479 212 Y N 0.309 120.721 120.300 0.187 0.000 2.625 212 Y HA 0.463 5.013 4.550 0.000 0.000 0.338 212 Y C -1.800 174.066 175.900 -0.057 0.000 1.123 212 Y CA -1.652 56.488 58.100 0.066 0.000 1.046 212 Y CB 0.680 39.222 38.460 0.136 0.000 1.299 212 Y HN 0.406 nan 8.280 nan 0.000 0.464 213 Y N 0.252 120.809 120.300 0.428 0.000 2.419 213 Y HA 0.680 5.230 4.550 -0.000 0.000 0.328 213 Y C 0.398 176.470 175.900 0.286 0.000 1.162 213 Y CA -0.698 57.565 58.100 0.272 0.000 1.174 213 Y CB 2.278 40.843 38.460 0.174 0.000 1.228 213 Y HN 0.834 nan 8.280 nan 0.000 0.473 214 T N 2.441 117.199 114.554 0.340 0.000 2.956 214 T HA 0.625 4.975 4.350 0.000 0.000 0.312 214 T C -1.877 172.913 174.700 0.151 0.000 1.151 214 T CA -0.554 61.572 62.100 0.044 0.000 1.024 214 T CB 0.729 69.476 68.868 -0.201 0.000 1.140 214 T HN 0.603 nan 8.240 nan 0.000 0.473 215 Y N 1.051 121.277 120.300 -0.123 0.000 2.713 215 Y HA 0.637 5.187 4.550 0.000 0.000 0.335 215 Y C -1.516 174.300 175.900 -0.139 0.000 1.222 215 Y CA -1.281 56.768 58.100 -0.085 0.000 1.061 215 Y CB 0.886 39.352 38.460 0.010 0.000 1.314 215 Y HN 0.600 nan 8.280 nan 0.000 0.453 216 H N 1.087 120.171 119.070 0.024 0.000 2.488 216 H HA 0.682 5.238 4.556 -0.000 0.000 0.322 216 H C -0.134 175.254 175.328 0.098 0.000 1.078 216 H CA 0.054 56.066 56.048 -0.060 0.000 1.260 216 H CB 1.591 31.316 29.762 -0.062 0.000 1.425 216 H HN 1.075 nan 8.280 nan 0.000 0.471 217 G N 1.373 110.299 108.800 0.210 0.000 3.137 217 G HA2 0.435 4.395 3.960 0.000 0.000 0.196 217 G HA3 0.435 4.395 3.960 0.000 0.000 0.196 217 G C -0.762 174.349 174.900 0.351 0.000 1.135 217 G CA -0.218 45.099 45.100 0.361 0.000 0.803 217 G HN 0.605 nan 8.290 nan 0.000 0.619 218 S N -1.369 114.606 115.700 0.458 0.000 2.697 218 S HA 0.693 5.163 4.470 0.000 0.000 0.289 218 S C -0.463 174.379 174.600 0.403 0.000 1.149 218 S CA -0.753 57.646 58.200 0.332 0.000 0.850 218 S CB 1.083 64.424 63.200 0.236 0.000 1.151 218 S HN 0.628 nan 8.310 nan 0.000 0.491 219 L N 1.667 123.029 121.223 0.232 0.000 2.514 219 L HA 0.189 4.529 4.340 0.000 0.000 0.280 219 L C 1.769 178.772 176.870 0.222 0.000 1.223 219 L CA 0.184 55.150 54.840 0.211 0.000 0.864 219 L CB 0.316 42.421 42.059 0.077 0.000 1.118 219 L HN 1.085 nan 8.230 nan 0.000 0.494 220 T N -2.831 111.873 114.554 0.249 0.000 3.144 220 T HA 0.056 4.406 4.350 0.000 0.000 0.249 220 T C 0.522 175.336 174.700 0.191 0.000 1.089 220 T CA -0.023 62.211 62.100 0.224 0.000 0.989 220 T CB 0.083 69.077 68.868 0.210 0.000 0.992 220 T HN 0.632 nan 8.240 nan 0.000 0.540 221 T N 1.446 116.007 114.554 0.012 0.000 2.883 221 T HA 0.547 4.897 4.350 0.000 0.000 0.296 221 T C -3.120 171.253 174.700 -0.544 0.000 1.117 221 T CA -1.922 59.993 62.100 -0.308 0.000 1.006 221 T CB 1.584 70.324 68.868 -0.214 0.000 1.191 221 T HN -0.199 nan 8.240 nan 0.000 0.508 222 P HA 0.154 nan 4.420 nan 0.000 0.264 222 P C -2.035 174.883 177.300 -0.636 0.000 1.183 222 P CA -0.750 61.697 63.100 -1.089 0.000 0.763 222 P CB 0.185 30.692 31.700 -1.987 0.000 0.807 223 P HA 0.110 nan 4.420 nan 0.000 0.256 223 P C -0.519 176.709 177.300 -0.120 0.000 1.384 223 P CA -0.083 62.863 63.100 -0.255 0.000 0.879 223 P CB -0.505 31.196 31.700 0.002 0.000 1.403 224 c N -1.425 117.092 118.600 -0.138 0.000 4.331 224 c HA -0.115 4.455 4.570 0.000 0.000 0.293 224 c C 0.811 174.934 174.090 0.054 0.000 1.436 224 c CA 0.831 57.157 56.329 -0.004 0.000 1.993 224 c CB -3.538 39.003 42.510 0.052 0.000 1.266 224 c HN 0.355 nan 8.230 nan 0.000 0.795 225 T N 1.255 115.827 114.554 0.030 0.000 2.933 225 T HA 0.091 4.441 4.350 0.000 0.000 0.306 225 T C 0.648 175.394 174.700 0.076 0.000 1.045 225 T CA 0.550 62.675 62.100 0.041 0.000 1.143 225 T CB 0.542 69.414 68.868 0.007 0.000 1.003 225 T HN 0.549 nan 8.240 nan 0.000 0.540 226 E N 2.770 123.018 120.200 0.081 0.000 2.325 226 E HA 0.051 4.401 4.350 0.000 0.000 0.295 226 E C 0.592 177.246 176.600 0.091 0.000 1.461 226 E CA -0.313 56.150 56.400 0.106 0.000 1.698 226 E CB -0.134 29.626 29.700 0.101 0.000 1.496 226 E HN 0.561 nan 8.360 nan 0.000 0.474 227 N N -0.318 118.431 118.700 0.082 0.000 2.451 227 N HA 0.039 4.779 4.740 0.000 0.000 0.271 227 N C -0.736 174.817 175.510 0.072 0.000 1.410 227 N CA -0.172 52.924 53.050 0.077 0.000 0.884 227 N CB 0.517 39.036 38.487 0.053 0.000 1.332 227 N HN -0.109 nan 8.380 nan 0.000 0.498 228 V N 1.074 121.021 119.914 0.054 0.000 2.384 228 V HA 0.256 4.376 4.120 0.000 0.000 0.287 228 V C -0.445 175.584 176.094 -0.108 0.000 1.020 228 V CA -0.798 61.435 62.300 -0.111 0.000 0.850 228 V CB 1.236 32.882 31.823 -0.294 0.000 0.987 228 V HN 0.390 nan 8.190 nan 0.000 0.436 229 H N 4.272 123.169 119.070 -0.289 0.000 2.705 229 H HA 0.267 4.823 4.556 0.000 0.000 0.291 229 H C -1.161 173.824 175.328 -0.571 0.000 1.085 229 H CA -0.668 55.156 56.048 -0.373 0.000 1.357 229 H CB 0.475 30.119 29.762 -0.197 0.000 1.419 229 H HN 0.666 nan 8.280 nan 0.000 0.462 230 W N 5.772 126.769 121.300 -0.505 0.000 2.351 230 W HA 0.260 4.920 4.660 0.000 0.000 0.311 230 W C -1.010 175.036 176.519 -0.788 0.000 1.168 230 W CA -0.579 56.425 57.345 -0.567 0.000 1.200 230 W CB 0.655 29.660 29.460 -0.759 0.000 1.221 230 W HN 0.482 nan 8.180 nan 0.000 0.519 231 F N 3.187 123.047 119.950 -0.149 0.000 2.427 231 F HA 0.468 4.995 4.527 0.000 0.000 0.348 231 F C -0.206 175.568 175.800 -0.043 0.000 1.125 231 F CA -1.163 56.728 58.000 -0.181 0.000 0.989 231 F CB 0.992 39.700 39.000 -0.487 0.000 1.165 231 F HN -0.183 nan 8.300 nan 0.000 0.442 232 V N 5.357 125.382 119.914 0.184 0.000 2.347 232 V HA 0.322 4.442 4.120 0.000 0.000 0.280 232 V C 0.156 176.355 176.094 0.176 0.000 1.021 232 V CA -0.838 61.520 62.300 0.097 0.000 0.847 232 V CB 1.309 33.167 31.823 0.058 0.000 0.990 232 V HN 0.562 nan 8.190 nan 0.000 0.444 233 L N 3.636 124.869 121.223 0.018 0.000 2.456 233 L HA 0.270 4.610 4.340 0.000 0.000 0.272 233 L C 1.649 178.516 176.870 -0.005 0.000 1.189 233 L CA 0.239 55.087 54.840 0.013 0.000 0.846 233 L CB 0.870 42.881 42.059 -0.081 0.000 1.111 233 L HN 0.787 nan 8.230 nan 0.000 0.475 234 A N 1.905 124.726 122.820 0.002 0.000 1.898 234 A HA -0.084 4.236 4.320 0.000 0.000 0.214 234 A C 0.870 178.393 177.584 -0.102 0.000 1.183 234 A CA 0.674 52.721 52.037 0.017 0.000 0.622 234 A CB -0.214 18.692 19.000 -0.157 0.000 0.824 234 A HN 0.763 nan 8.150 nan 0.000 0.444 235 D N -2.042 118.293 120.400 -0.109 0.000 2.354 235 D HA 0.480 5.120 4.640 0.000 0.000 0.247 235 D C -0.777 175.423 176.300 -0.166 0.000 1.138 235 D CA -0.231 53.750 54.000 -0.032 0.000 0.958 235 D CB 0.327 41.117 40.800 -0.016 0.000 1.144 235 D HN 0.078 nan 8.370 nan 0.000 0.458 236 F N 0.042 120.010 119.950 0.031 0.000 2.556 236 F HA 0.403 4.930 4.527 -0.000 0.000 0.327 236 F C 0.081 175.879 175.800 -0.004 0.000 1.059 236 F CA -1.031 56.991 58.000 0.036 0.000 0.953 236 F CB 1.616 40.627 39.000 0.018 0.000 1.227 236 F HN -0.037 nan 8.300 nan 0.000 0.478 237 V N 2.121 122.156 119.914 0.201 0.000 2.498 237 V HA 0.226 4.346 4.120 0.000 0.000 0.279 237 V C -0.233 175.885 176.094 0.040 0.000 1.048 237 V CA -0.967 61.395 62.300 0.102 0.000 0.967 237 V CB 1.093 32.984 31.823 0.113 0.000 0.988 237 V HN 0.555 nan 8.190 nan 0.000 0.473 238 K N 4.842 125.186 120.400 -0.093 0.000 2.262 238 K HA 0.517 4.837 4.320 0.000 0.000 0.282 238 K C -1.135 175.402 176.600 -0.106 0.000 1.066 238 K CA -0.564 55.560 56.287 -0.271 0.000 0.901 238 K CB 0.983 33.047 32.500 -0.727 0.000 1.089 238 K HN 0.291 nan 8.250 nan 0.000 0.476 239 L N 1.656 122.888 121.223 0.015 0.000 2.322 239 L HA 0.333 4.673 4.340 0.000 0.000 0.269 239 L C 0.459 177.413 176.870 0.141 0.000 1.012 239 L CA -0.398 54.447 54.840 0.009 0.000 0.815 239 L CB 1.668 43.679 42.059 -0.079 0.000 1.295 239 L HN 0.668 nan 8.230 nan 0.000 0.438 240 S N 1.262 117.022 115.700 0.099 0.000 2.593 240 S HA 0.271 4.741 4.470 0.000 0.000 0.269 240 S C 1.123 175.772 174.600 0.082 0.000 1.334 240 S CA -0.236 58.026 58.200 0.103 0.000 1.015 240 S CB 0.664 63.907 63.200 0.071 0.000 0.912 240 S HN 0.576 nan 8.310 nan 0.000 0.541 241 R N 0.419 120.957 120.500 0.063 0.000 2.120 241 R HA -0.054 4.286 4.340 0.000 0.000 0.234 241 R C 2.265 178.623 176.300 0.097 0.000 1.123 241 R CA 1.804 57.944 56.100 0.067 0.000 0.975 241 R CB -0.969 29.348 30.300 0.029 0.000 0.866 241 R HN 0.796 nan 8.270 nan 0.000 0.446 242 T N 0.936 115.528 114.554 0.064 0.000 2.708 242 T HA -0.183 4.167 4.350 0.000 0.000 0.266 242 T C 1.745 176.529 174.700 0.141 0.000 1.037 242 T CA 1.259 63.409 62.100 0.084 0.000 1.146 242 T CB -0.123 68.758 68.868 0.021 0.000 0.865 242 T HN 0.348 nan 8.240 nan 0.000 0.435 243 Q N 0.187 120.036 119.800 0.081 0.000 2.084 243 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 243 Q C 2.576 178.587 176.000 0.018 0.000 0.978 243 Q CA 1.111 56.941 55.803 0.045 0.000 0.844 243 Q CB -0.374 28.375 28.738 0.018 0.000 0.898 243 Q HN 0.341 nan 8.270 nan 0.000 0.426 244 V N -0.278 119.664 119.914 0.047 0.000 2.307 244 V HA -0.243 3.877 4.120 0.000 0.000 0.245 244 V C 1.744 177.855 176.094 0.029 0.000 1.045 244 V CA 1.846 64.163 62.300 0.029 0.000 1.024 244 V CB -0.646 31.228 31.823 0.084 0.000 0.651 244 V HN 0.529 nan 8.190 nan 0.000 0.449 245 W N 1.248 122.515 121.300 -0.056 0.000 2.338 245 W HA -0.219 4.441 4.660 -0.000 0.000 0.304 245 W C 2.500 178.956 176.519 -0.106 0.000 1.212 245 W CA 2.072 59.384 57.345 -0.054 0.000 1.264 245 W CB -0.090 29.351 29.460 -0.031 0.000 1.142 245 W HN 0.094 nan 8.180 nan 0.000 0.512 246 K N -0.366 120.098 120.400 0.106 0.000 2.063 246 K HA -0.233 4.087 4.320 0.000 0.000 0.208 246 K C 1.903 178.256 176.600 -0.413 0.000 1.048 246 K CA 1.635 57.836 56.287 -0.143 0.000 0.928 246 K CB -0.849 31.648 32.500 -0.005 0.000 0.713 246 K HN 0.144 nan 8.250 nan 0.000 0.442 247 L N 2.065 123.033 121.223 -0.426 0.000 2.042 247 L HA -0.195 4.145 4.340 0.000 0.000 0.210 247 L C 1.687 177.928 176.870 -1.048 0.000 1.076 247 L CA 1.857 56.261 54.840 -0.726 0.000 0.749 247 L CB -0.284 41.374 42.059 -0.669 0.000 0.893 247 L HN 0.153 nan 8.230 nan 0.000 0.432 248 E N -0.965 118.771 120.200 -0.774 0.000 2.274 248 E HA -0.082 4.268 4.350 0.000 0.000 0.194 248 E C 0.757 177.101 176.600 -0.427 0.000 0.996 248 E CA 0.805 56.873 56.400 -0.553 0.000 0.840 248 E CB 0.001 29.588 29.700 -0.189 0.000 0.772 248 E HN 0.586 nan 8.360 nan 0.000 0.491 249 N N -0.764 117.540 118.700 -0.661 0.000 2.197 249 N HA 0.133 4.873 4.740 0.000 0.000 0.228 249 N C 0.358 175.567 175.510 -0.501 0.000 1.212 249 N CA 0.112 52.763 53.050 -0.665 0.000 0.883 249 N CB 1.368 39.094 38.487 -1.267 0.000 1.107 249 N HN -0.098 nan 8.380 nan 0.000 0.519 250 S N 0.144 115.588 115.700 -0.427 0.000 2.514 250 S HA 0.245 4.715 4.470 0.000 0.000 0.223 250 S C 0.329 174.771 174.600 -0.263 0.000 1.046 250 S CA -0.025 57.980 58.200 -0.325 0.000 0.914 250 S CB 0.854 63.857 63.200 -0.329 0.000 0.807 250 S HN 0.064 nan 8.310 nan 0.000 0.497 251 L N 1.930 123.025 121.223 -0.214 0.000 2.317 251 L HA 0.532 4.872 4.340 0.000 0.000 0.281 251 L C -0.541 176.229 176.870 -0.167 0.000 1.024 251 L CA -0.201 54.548 54.840 -0.152 0.000 0.810 251 L CB 1.167 43.230 42.059 0.006 0.000 1.240 251 L HN 0.116 nan 8.230 nan 0.000 0.427 252 L N 2.184 123.266 121.223 -0.235 0.000 2.344 252 L HA 0.468 4.808 4.340 0.000 0.000 0.272 252 L C -0.220 176.540 176.870 -0.182 0.000 1.035 252 L CA -0.965 53.746 54.840 -0.215 0.000 0.807 252 L CB 1.695 43.576 42.059 -0.296 0.000 1.237 252 L HN 0.657 nan 8.230 nan 0.000 0.442 253 D N -1.350 118.962 120.400 -0.147 0.000 2.511 253 D HA 0.046 4.686 4.640 0.000 0.000 0.276 253 D C 0.853 177.053 176.300 -0.166 0.000 1.220 253 D CA -0.216 53.671 54.000 -0.188 0.000 1.077 253 D CB 0.314 41.053 40.800 -0.100 0.000 1.126 253 D HN 0.401 nan 8.370 nan 0.000 0.583 254 H N -1.565 117.474 119.070 -0.051 0.000 2.561 254 H HA 0.062 4.618 4.556 0.000 0.000 0.278 254 H C 1.202 176.540 175.328 0.017 0.000 1.014 254 H CA 1.287 57.330 56.048 -0.007 0.000 1.211 254 H CB -0.036 29.714 29.762 -0.019 0.000 1.365 254 H HN 0.528 nan 8.280 nan 0.000 0.594 255 R N 0.745 121.309 120.500 0.107 0.000 2.507 255 R HA 0.077 4.417 4.340 0.000 0.000 0.298 255 R C 0.600 176.937 176.300 0.061 0.000 0.999 255 R CA 0.045 56.193 56.100 0.080 0.000 1.082 255 R CB -0.745 29.596 30.300 0.068 0.000 1.246 255 R HN 0.308 nan 8.270 nan 0.000 0.553 256 N N -1.366 117.368 118.700 0.056 0.000 2.741 256 N HA -0.152 4.588 4.740 0.000 0.000 0.250 256 N C -0.172 175.344 175.510 0.010 0.000 1.115 256 N CA 1.686 54.767 53.050 0.052 0.000 0.724 256 N CB -1.792 36.756 38.487 0.102 0.000 1.090 256 N HN 0.964 nan 8.380 nan 0.000 0.558 257 K N -0.393 120.004 120.400 -0.006 0.000 2.110 257 K HA 0.649 4.969 4.320 0.000 0.000 0.263 257 K C 0.508 177.064 176.600 -0.073 0.000 0.975 257 K CA -0.111 56.166 56.287 -0.017 0.000 0.895 257 K CB 0.445 32.952 32.500 0.012 0.000 1.060 257 K HN 0.148 nan 8.250 nan 0.000 0.448 258 T N 2.448 116.939 114.554 -0.104 0.000 2.905 258 T HA 0.098 4.448 4.350 0.000 0.000 0.299 258 T C 0.716 175.251 174.700 -0.275 0.000 1.024 258 T CA 0.120 62.093 62.100 -0.211 0.000 1.151 258 T CB -0.472 68.230 68.868 -0.277 0.000 0.987 258 T HN 0.443 nan 8.240 nan 0.000 0.535 259 I N 5.075 125.526 120.570 -0.199 0.000 2.769 259 I HA -0.028 4.142 4.170 0.000 0.000 0.285 259 I C 0.398 176.360 176.117 -0.260 0.000 1.173 259 I CA 0.679 61.902 61.300 -0.128 0.000 1.389 259 I CB -0.083 37.932 38.000 0.026 0.000 1.404 259 I HN 0.568 nan 8.210 nan 0.000 0.544 260 H N 4.353 123.444 119.070 0.034 0.000 3.021 260 H HA 0.266 4.822 4.556 0.000 0.000 0.293 260 H C -0.078 175.246 175.328 -0.006 0.000 1.244 260 H CA -0.619 55.440 56.048 0.019 0.000 1.596 260 H CB 0.755 30.553 29.762 0.060 0.000 1.720 260 H HN 0.661 nan 8.280 nan 0.000 0.537 261 N N 0.521 119.259 118.700 0.063 0.000 2.430 261 N HA 0.507 5.247 4.740 0.000 0.000 0.292 261 N C 0.164 175.701 175.510 0.046 0.000 1.051 261 N CA -0.082 53.004 53.050 0.059 0.000 0.917 261 N CB 0.741 39.266 38.487 0.063 0.000 1.164 261 N HN 0.676 nan 8.380 nan 0.000 0.484 262 D N -0.271 120.122 120.400 -0.012 0.000 2.362 262 D HA 0.498 5.138 4.640 0.000 0.000 0.242 262 D C 0.100 176.342 176.300 -0.095 0.000 1.132 262 D CA 0.323 54.218 54.000 -0.174 0.000 0.907 262 D CB -0.076 40.577 40.800 -0.244 0.000 1.195 262 D HN 0.789 nan 8.370 nan 0.000 0.429 263 Y N -1.449 118.879 120.300 0.046 0.000 2.403 263 Y HA 0.577 5.127 4.550 0.000 0.000 0.323 263 Y C 0.819 176.730 175.900 0.019 0.000 1.226 263 Y CA -1.644 56.481 58.100 0.042 0.000 1.235 263 Y CB 0.813 39.283 38.460 0.017 0.000 1.248 263 Y HN 0.528 nan 8.280 nan 0.000 0.489 264 R N 2.821 123.443 120.500 0.204 0.000 2.491 264 R HA 0.175 4.515 4.340 0.000 0.000 0.283 264 R C 0.130 176.516 176.300 0.143 0.000 1.072 264 R CA -0.602 55.558 56.100 0.100 0.000 1.048 264 R CB 0.556 30.953 30.300 0.162 0.000 0.983 264 R HN 1.053 nan 8.270 nan 0.000 0.450 265 R N 1.835 122.363 120.500 0.047 0.000 2.784 265 R HA 0.037 4.377 4.340 0.000 0.000 0.266 265 R C -0.375 175.925 176.300 0.001 0.000 1.044 265 R CA -0.075 56.065 56.100 0.067 0.000 1.151 265 R CB 0.011 30.309 30.300 -0.005 0.000 1.037 265 R HN 0.639 nan 8.270 nan 0.000 0.478 266 T N 0.417 114.955 114.554 -0.027 0.000 2.932 266 T HA 0.047 4.397 4.350 0.000 0.000 0.312 266 T C -0.053 174.607 174.700 -0.066 0.000 1.071 266 T CA -0.585 61.467 62.100 -0.080 0.000 1.128 266 T CB 0.847 69.657 68.868 -0.097 0.000 0.984 266 T HN 0.550 nan 8.240 nan 0.000 0.549 267 Q N 1.595 121.351 119.800 -0.074 0.000 2.301 267 Q HA 0.434 4.774 4.340 0.000 0.000 0.267 267 Q C -2.627 173.340 176.000 -0.055 0.000 1.035 267 Q CA -2.390 53.386 55.803 -0.045 0.000 0.856 267 Q CB 1.313 30.045 28.738 -0.010 0.000 1.337 267 Q HN 0.517 nan 8.270 nan 0.000 0.450 268 P HA 0.038 nan 4.420 nan 0.000 0.268 268 P C 0.520 177.795 177.300 -0.041 0.000 1.204 268 P CA -0.217 62.856 63.100 -0.043 0.000 0.768 268 P CB 0.576 32.259 31.700 -0.027 0.000 0.842 269 L N 2.075 123.259 121.223 -0.066 0.000 2.131 269 L HA -0.168 4.172 4.340 0.000 0.000 0.210 269 L C 1.364 178.226 176.870 -0.013 0.000 1.092 269 L CA 1.465 56.271 54.840 -0.057 0.000 0.759 269 L CB -1.116 40.893 42.059 -0.083 0.000 0.903 269 L HN 0.501 nan 8.230 nan 0.000 0.435 270 N N -0.527 118.149 118.700 -0.041 0.000 1.424 270 N HA -0.360 4.380 4.740 0.000 0.000 0.147 270 N C 1.165 176.595 175.510 -0.134 0.000 0.709 270 N CA 2.160 55.176 53.050 -0.057 0.000 1.052 270 N CB -1.017 37.507 38.487 0.062 0.000 1.281 270 N HN 0.379 nan 8.380 nan 0.000 0.478 271 H N 1.594 120.679 119.070 0.025 0.000 2.539 271 H HA 0.289 4.845 4.556 0.000 0.000 0.269 271 H C 0.405 175.755 175.328 0.036 0.000 0.980 271 H CA 0.180 56.244 56.048 0.026 0.000 1.152 271 H CB 0.256 30.033 29.762 0.025 0.000 1.407 271 H HN 0.140 nan 8.280 nan 0.000 0.564 272 R N 0.465 121.032 120.500 0.112 0.000 2.531 272 R HA 0.382 4.722 4.340 0.000 0.000 0.273 272 R C -0.774 175.563 176.300 0.062 0.000 1.070 272 R CA -0.421 55.746 56.100 0.111 0.000 1.112 272 R CB 1.534 31.919 30.300 0.142 0.000 1.049 272 R HN -0.071 nan 8.270 nan 0.000 0.508 273 V N 3.081 123.043 119.914 0.080 0.000 2.483 273 V HA 0.181 4.301 4.120 0.000 0.000 0.297 273 V C -0.151 175.987 176.094 0.073 0.000 1.027 273 V CA -0.885 61.445 62.300 0.051 0.000 0.855 273 V CB 1.948 33.800 31.823 0.048 0.000 0.995 273 V HN 0.474 nan 8.190 nan 0.000 0.424 274 V N 4.922 124.859 119.914 0.039 0.000 2.555 274 V HA 0.257 4.377 4.120 0.000 0.000 0.286 274 V C 0.380 176.534 176.094 0.099 0.000 1.044 274 V CA -0.132 62.213 62.300 0.075 0.000 1.026 274 V CB 0.933 32.747 31.823 -0.014 0.000 0.981 274 V HN 0.877 nan 8.190 nan 0.000 0.480 275 E N 2.338 122.621 120.200 0.138 0.000 2.221 275 E HA 0.613 4.963 4.350 0.000 0.000 0.268 275 E C -0.608 176.059 176.600 0.112 0.000 0.933 275 E CA -0.476 55.987 56.400 0.105 0.000 0.809 275 E CB 2.148 31.901 29.700 0.088 0.000 1.190 275 E HN 0.803 nan 8.360 nan 0.000 0.406 276 S N 0.750 116.434 115.700 -0.028 0.000 2.600 276 S HA 0.283 4.753 4.470 0.000 0.000 0.300 276 S C 0.255 174.719 174.600 -0.226 0.000 1.087 276 S CA -0.961 57.064 58.200 -0.291 0.000 0.965 276 S CB 1.137 63.827 63.200 -0.850 0.000 1.089 276 S HN 0.650 nan 8.310 nan 0.000 0.496 277 N N 0.055 118.559 118.700 -0.326 0.000 2.251 277 N HA 0.195 4.935 4.740 0.000 0.000 0.217 277 N C -0.460 175.152 175.510 0.170 0.000 1.124 277 N CA -0.476 52.516 53.050 -0.096 0.000 0.843 277 N CB -0.652 37.609 38.487 -0.376 0.000 1.024 277 N HN 0.697 nan 8.380 nan 0.000 0.501 278 F N -2.335 117.555 119.950 -0.099 0.000 2.626 278 F HA 0.798 5.325 4.527 0.000 0.000 0.311 278 F C -3.132 172.227 175.800 -0.735 0.000 1.088 278 F CA -2.809 54.927 58.000 -0.440 0.000 0.949 278 F CB 0.493 39.093 39.000 -0.667 0.000 1.322 278 F HN -0.324 nan 8.300 nan 0.000 0.461 279 P HA 0.323 nan 4.420 nan 0.000 0.274 279 P C -0.953 176.157 177.300 -0.316 0.000 1.231 279 P CA 0.070 62.691 63.100 -0.799 0.000 0.790 279 P CB 0.812 32.148 31.700 -0.608 0.000 0.951 280 N N 0.000 118.578 118.700 -0.203 0.000 1.763 280 N HA 0.000 4.740 4.740 0.000 0.000 0.220 280 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 280 N CB 0.000 38.489 38.487 0.003 0.000 1.341 280 N HN 0.000 nan 8.380 nan 0.000 0.667