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 1yy9_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLKQSGPG LVQPSQSLSI TcTVSGFSLT NYGVHWVRQS PGKGLEWLGV DATA SEQUENCE IWSGGNTDYN TPFTSRLSIN KDNSKSQVFF KMNSLQSNDT AIYYcARALT DATA SEQUENCE YYDYEFAYWG QGTLVTVSAA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKRVEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.940 176.000 -0.101 0.000 1.003 1 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 2 V N 2.844 122.612 119.914 -0.243 0.000 2.540 2 V HA 0.051 4.171 4.120 -0.000 0.000 0.297 2 V C 0.338 176.308 176.094 -0.207 0.000 1.024 2 V CA 0.677 62.753 62.300 -0.374 0.000 1.105 2 V CB 0.229 31.346 31.823 -1.176 0.000 0.938 2 V HN 0.601 nan 8.190 nan 0.000 0.482 3 Q N 5.123 124.884 119.800 -0.066 0.000 2.315 3 Q HA 0.647 4.987 4.340 -0.000 0.000 0.273 3 Q C -1.507 174.502 176.000 0.015 0.000 1.053 3 Q CA -0.756 55.041 55.803 -0.010 0.000 0.817 3 Q CB 2.950 31.680 28.738 -0.013 0.000 1.326 3 Q HN 0.602 nan 8.270 nan 0.000 0.423 4 L N 1.455 122.695 121.223 0.029 0.000 2.365 4 L HA 0.666 5.006 4.340 -0.000 0.000 0.273 4 L C -0.708 176.159 176.870 -0.004 0.000 1.000 4 L CA -0.872 53.968 54.840 0.001 0.000 0.819 4 L CB 1.740 43.786 42.059 -0.022 0.000 1.284 4 L HN 0.412 nan 8.230 nan 0.000 0.418 5 K N 2.567 122.952 120.400 -0.025 0.000 2.482 5 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 5 K C -1.236 175.357 176.600 -0.011 0.000 0.936 5 K CA -0.601 55.679 56.287 -0.011 0.000 0.791 5 K CB 2.710 35.203 32.500 -0.011 0.000 1.213 5 K HN 0.504 nan 8.250 nan 0.000 0.428 6 Q N 1.081 120.881 119.800 0.000 0.000 2.245 6 Q HA 0.500 4.840 4.340 -0.000 0.000 0.256 6 Q C -0.698 175.316 176.000 0.024 0.000 0.942 6 Q CA -0.892 54.923 55.803 0.021 0.000 0.896 6 Q CB 2.061 30.808 28.738 0.016 0.000 1.272 6 Q HN 0.675 nan 8.270 nan 0.000 0.442 7 S N -0.230 115.498 115.700 0.047 0.000 2.570 7 S HA 0.955 5.425 4.470 -0.000 0.000 0.286 7 S C -0.452 174.178 174.600 0.049 0.000 1.099 7 S CA -0.581 57.641 58.200 0.036 0.000 0.913 7 S CB 2.159 65.381 63.200 0.037 0.000 1.085 7 S HN 0.913 nan 8.310 nan 0.000 0.480 8 G N 1.704 110.517 108.800 0.021 0.000 2.238 8 G HA2 0.423 4.383 3.960 -0.000 0.000 0.276 8 G HA3 0.423 4.383 3.960 -0.000 0.000 0.276 8 G C -3.478 171.413 174.900 -0.015 0.000 1.744 8 G CA -0.871 44.237 45.100 0.013 0.000 0.912 8 G HN 0.670 nan 8.290 nan 0.000 0.744 9 P HA 0.215 nan 4.420 nan 0.000 0.262 9 P C 1.124 178.399 177.300 -0.042 0.000 1.199 9 P CA 0.614 63.696 63.100 -0.031 0.000 0.763 9 P CB 1.185 32.870 31.700 -0.026 0.000 0.790 10 G N 2.952 111.723 108.800 -0.047 0.000 2.539 10 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.215 10 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.215 10 G C 0.297 175.173 174.900 -0.039 0.000 1.141 10 G CA 0.034 45.103 45.100 -0.052 0.000 0.806 10 G HN 0.482 nan 8.290 nan 0.000 0.533 11 L N 1.799 123.001 121.223 -0.034 0.000 2.360 11 L HA 0.589 4.929 4.340 -0.000 0.000 0.276 11 L C -0.741 176.138 176.870 0.015 0.000 1.121 11 L CA -0.577 54.260 54.840 -0.005 0.000 0.845 11 L CB 1.464 43.522 42.059 -0.002 0.000 1.143 11 L HN -0.126 nan 8.230 nan 0.000 0.452 12 V N 5.198 125.133 119.914 0.035 0.000 2.623 12 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 12 V C -0.383 175.740 176.094 0.048 0.000 1.054 12 V CA -0.885 61.429 62.300 0.024 0.000 0.882 12 V CB 1.771 33.592 31.823 -0.004 0.000 1.002 12 V HN 0.734 nan 8.190 nan 0.000 0.424 13 Q N 4.377 124.200 119.800 0.039 0.000 2.392 13 Q HA 0.270 4.610 4.340 -0.000 0.000 0.262 13 Q C -2.422 173.599 176.000 0.034 0.000 1.003 13 Q CA -1.746 54.083 55.803 0.043 0.000 0.888 13 Q CB 0.410 29.166 28.738 0.030 0.000 1.260 13 Q HN 0.401 nan 8.270 nan 0.000 0.435 14 P HA -0.035 nan 4.420 nan 0.000 0.269 14 P C 0.035 177.347 177.300 0.019 0.000 1.209 14 P CA 0.421 63.541 63.100 0.033 0.000 0.776 14 P CB 0.552 32.272 31.700 0.034 0.000 0.876 15 S N -0.852 114.858 115.700 0.016 0.000 2.749 15 S HA -0.264 4.206 4.470 -0.000 0.000 0.265 15 S C 0.703 175.300 174.600 -0.006 0.000 1.307 15 S CA 1.023 59.226 58.200 0.005 0.000 1.452 15 S CB -1.977 61.224 63.200 0.003 0.000 1.834 15 S HN 0.559 nan 8.310 nan 0.000 0.691 16 Q N 2.023 121.821 119.800 -0.004 0.000 2.471 16 Q HA 0.578 4.918 4.340 -0.000 0.000 0.223 16 Q C 0.659 176.641 176.000 -0.030 0.000 1.045 16 Q CA 0.576 56.369 55.803 -0.015 0.000 0.956 16 Q CB 0.717 29.450 28.738 -0.009 0.000 1.249 16 Q HN 0.753 nan 8.270 nan 0.000 0.549 17 S N 0.014 115.686 115.700 -0.046 0.000 2.608 17 S HA 0.565 5.035 4.470 -0.000 0.000 0.291 17 S C -0.571 173.983 174.600 -0.077 0.000 1.146 17 S CA -0.903 57.254 58.200 -0.072 0.000 1.043 17 S CB 1.024 64.170 63.200 -0.089 0.000 1.037 17 S HN 0.416 nan 8.310 nan 0.000 0.520 18 L N 2.388 123.550 121.223 -0.101 0.000 2.282 18 L HA 0.714 5.054 4.340 -0.000 0.000 0.288 18 L C -0.721 176.100 176.870 -0.081 0.000 1.033 18 L CA 0.131 54.907 54.840 -0.106 0.000 0.807 18 L CB 1.379 43.337 42.059 -0.168 0.000 1.209 18 L HN 0.805 nan 8.230 nan 0.000 0.423 19 S N 6.021 121.690 115.700 -0.052 0.000 2.500 19 S HA 0.777 5.247 4.470 -0.000 0.000 0.301 19 S C -0.634 173.983 174.600 0.029 0.000 1.092 19 S CA -0.408 57.787 58.200 -0.010 0.000 1.030 19 S CB 1.303 64.488 63.200 -0.025 0.000 1.031 19 S HN 0.544 nan 8.310 nan 0.000 0.483 20 I N 1.873 122.495 120.570 0.088 0.000 2.533 20 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 20 I C -0.297 175.969 176.117 0.248 0.000 1.056 20 I CA -0.421 60.953 61.300 0.124 0.000 1.057 20 I CB 2.503 40.558 38.000 0.092 0.000 1.240 20 I HN 0.428 nan 8.210 nan 0.000 0.423 21 T N 3.814 118.515 114.554 0.246 0.000 2.867 21 T HA 0.276 4.626 4.350 -0.000 0.000 0.282 21 T C -0.851 173.960 174.700 0.185 0.000 1.000 21 T CA -0.355 61.895 62.100 0.249 0.000 1.042 21 T CB 1.312 70.332 68.868 0.253 0.000 0.973 21 T HN 0.652 nan 8.240 nan 0.000 0.465 22 c N 4.277 122.946 118.600 0.114 0.000 2.386 22 c HA 0.551 5.121 4.570 -0.000 0.000 0.318 22 c C 0.342 174.386 174.090 -0.077 0.000 1.128 22 c CA -0.454 55.885 56.329 0.018 0.000 1.438 22 c CB -1.222 41.264 42.510 -0.040 0.000 1.987 22 c HN 0.924 nan 8.230 nan 0.000 0.426 23 T N 4.692 119.204 114.554 -0.069 0.000 2.817 23 T HA 0.471 4.821 4.350 -0.000 0.000 0.293 23 T C -0.136 174.498 174.700 -0.110 0.000 0.964 23 T CA -0.104 61.938 62.100 -0.097 0.000 1.085 23 T CB 1.262 70.091 68.868 -0.065 0.000 0.921 23 T HN 0.577 nan 8.240 nan 0.000 0.502 24 V N 3.211 123.023 119.914 -0.170 0.000 2.680 24 V HA 0.805 4.925 4.120 -0.000 0.000 0.309 24 V C -0.288 175.618 176.094 -0.314 0.000 1.052 24 V CA -0.522 61.633 62.300 -0.241 0.000 0.908 24 V CB 2.243 33.853 31.823 -0.354 0.000 1.001 24 V HN 1.102 nan 8.190 nan 0.000 0.431 25 S N 2.343 117.873 115.700 -0.282 0.000 2.556 25 S HA 0.778 5.248 4.470 -0.000 0.000 0.271 25 S C 0.342 174.836 174.600 -0.177 0.000 1.135 25 S CA 0.206 58.263 58.200 -0.239 0.000 0.858 25 S CB 1.879 65.002 63.200 -0.128 0.000 1.114 25 S HN 2.300 nan 8.310 nan 0.000 0.468 26 G N 0.522 109.239 108.800 -0.138 0.000 2.175 26 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.244 26 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.244 26 G C -0.166 174.781 174.900 0.077 0.000 0.982 26 G CA 0.539 45.617 45.100 -0.036 0.000 0.641 26 G HN 2.076 nan 8.290 nan 0.000 0.527 27 F N -0.778 119.105 119.950 -0.111 0.000 2.773 27 F HA 0.773 5.300 4.527 -0.000 0.000 0.314 27 F C -0.320 175.489 175.800 0.015 0.000 1.160 27 F CA -0.828 57.145 58.000 -0.045 0.000 0.920 27 F CB 0.747 39.650 39.000 -0.162 0.000 1.323 27 F HN 0.672 nan 8.300 nan 0.000 0.457 28 S N 1.212 116.985 115.700 0.121 0.000 2.593 28 S HA 0.554 5.024 4.470 -0.000 0.000 0.297 28 S C 0.260 174.991 174.600 0.218 0.000 1.112 28 S CA -0.847 57.344 58.200 -0.015 0.000 1.043 28 S CB 1.585 64.809 63.200 0.040 0.000 1.054 28 S HN 0.881 nan 8.310 nan 0.000 0.516 29 L N 1.576 122.844 121.223 0.076 0.000 2.456 29 L HA -0.024 4.316 4.340 -0.000 0.000 0.224 29 L C 2.575 179.567 176.870 0.202 0.000 1.148 29 L CA 0.722 55.686 54.840 0.206 0.000 0.825 29 L CB -1.090 41.027 42.059 0.096 0.000 0.937 29 L HN 0.794 nan 8.230 nan 0.000 0.450 30 T N 0.131 114.775 114.554 0.149 0.000 2.737 30 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 30 T C 1.529 176.307 174.700 0.130 0.000 1.040 30 T CA 1.522 63.696 62.100 0.122 0.000 1.142 30 T CB -0.108 68.812 68.868 0.086 0.000 0.861 30 T HN 0.412 nan 8.240 nan 0.000 0.456 31 N N -0.889 117.919 118.700 0.181 0.000 2.197 31 N HA 0.142 4.881 4.740 -0.000 0.000 0.201 31 N C -0.765 174.659 175.510 -0.143 0.000 1.148 31 N CA 0.147 53.211 53.050 0.024 0.000 0.883 31 N CB 0.941 39.441 38.487 0.021 0.000 1.012 31 N HN 0.394 nan 8.380 nan 0.000 0.507 32 Y N -0.159 120.299 120.300 0.262 0.000 2.470 32 Y HA 0.509 5.059 4.550 -0.000 0.000 0.341 32 Y C 0.657 176.710 175.900 0.255 0.000 1.021 32 Y CA -1.191 57.031 58.100 0.203 0.000 1.025 32 Y CB 1.788 40.262 38.460 0.023 0.000 1.266 32 Y HN -0.162 nan 8.280 nan 0.000 0.448 33 G N 1.082 110.140 108.800 0.430 0.000 2.507 33 G HA2 0.492 4.452 3.960 -0.000 0.000 0.271 33 G HA3 0.492 4.452 3.960 -0.000 0.000 0.271 33 G C -1.273 173.720 174.900 0.154 0.000 1.189 33 G CA -0.426 44.834 45.100 0.267 0.000 0.859 33 G HN 0.405 nan 8.290 nan 0.000 0.542 34 V N 2.357 122.286 119.914 0.025 0.000 2.409 34 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 34 V C -0.197 175.793 176.094 -0.174 0.000 1.020 34 V CA -0.770 61.512 62.300 -0.030 0.000 0.848 34 V CB 1.014 32.836 31.823 -0.003 0.000 0.990 34 V HN 0.740 nan 8.190 nan 0.000 0.430 35 H N 2.479 121.403 119.070 -0.243 0.000 2.495 35 H HA 0.387 4.943 4.556 -0.000 0.000 0.350 35 H C -1.398 173.614 175.328 -0.527 0.000 1.202 35 H CA -0.363 55.563 56.048 -0.203 0.000 1.322 35 H CB 1.741 31.454 29.762 -0.082 0.000 1.544 35 H HN 0.576 nan 8.280 nan 0.000 0.565 36 W N 0.739 121.936 121.300 -0.172 0.000 2.715 36 W HA 0.431 5.091 4.660 -0.000 0.000 0.331 36 W C -1.167 175.218 176.519 -0.224 0.000 1.031 36 W CA -0.405 56.821 57.345 -0.198 0.000 1.237 36 W CB 1.491 30.896 29.460 -0.092 0.000 1.378 36 W HN 0.156 nan 8.180 nan 0.000 0.454 37 V N 4.015 123.963 119.914 0.057 0.000 2.789 37 V HA 0.648 4.768 4.120 -0.000 0.000 0.311 37 V C -0.183 176.010 176.094 0.165 0.000 1.073 37 V CA -1.362 61.006 62.300 0.113 0.000 0.921 37 V CB 1.851 33.752 31.823 0.130 0.000 1.009 37 V HN 0.563 nan 8.190 nan 0.000 0.426 38 R N 2.871 123.387 120.500 0.026 0.000 2.854 38 R HA 0.838 5.177 4.340 -0.000 0.000 0.271 38 R C -1.090 175.198 176.300 -0.020 0.000 0.996 38 R CA -0.843 55.147 56.100 -0.183 0.000 0.961 38 R CB 2.438 32.262 30.300 -0.793 0.000 1.182 38 R HN 0.709 nan 8.270 nan 0.000 0.479 39 Q N 1.526 121.308 119.800 -0.031 0.000 2.331 39 Q HA 0.398 4.738 4.340 -0.000 0.000 0.272 39 Q C -1.688 174.311 176.000 -0.002 0.000 1.062 39 Q CA -0.654 55.177 55.803 0.047 0.000 0.806 39 Q CB 2.326 31.160 28.738 0.159 0.000 1.312 39 Q HN 0.914 nan 8.270 nan 0.000 0.431 40 S N 2.378 118.089 115.700 0.018 0.000 2.599 40 S HA 0.609 5.079 4.470 -0.000 0.000 0.287 40 S C -2.057 172.567 174.600 0.040 0.000 1.105 40 S CA -1.097 57.120 58.200 0.028 0.000 0.899 40 S CB 1.574 64.794 63.200 0.033 0.000 1.100 40 S HN 0.598 nan 8.310 nan 0.000 0.482 41 P HA -0.167 nan 4.420 nan 0.000 0.216 41 P C 1.593 178.919 177.300 0.043 0.000 1.167 41 P CA 2.370 65.497 63.100 0.044 0.000 0.933 41 P CB -0.786 30.945 31.700 0.052 0.000 0.793 42 G N 0.916 109.744 108.800 0.048 0.000 2.496 42 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.214 42 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.214 42 G C 1.174 176.104 174.900 0.050 0.000 1.234 42 G CA 0.896 46.024 45.100 0.047 0.000 0.807 42 G HN 0.395 nan 8.290 nan 0.000 0.543 43 K N 1.426 121.860 120.400 0.058 0.000 2.577 43 K HA 0.345 4.665 4.320 -0.000 0.000 0.210 43 K C 0.841 177.485 176.600 0.073 0.000 1.048 43 K CA 0.694 57.021 56.287 0.067 0.000 1.188 43 K CB -0.526 32.022 32.500 0.080 0.000 0.910 43 K HN 0.737 nan 8.250 nan 0.000 0.483 44 G N 1.342 110.178 108.800 0.060 0.000 2.698 44 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.233 44 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.233 44 G C -0.799 174.144 174.900 0.072 0.000 1.352 44 G CA -0.341 44.795 45.100 0.061 0.000 0.879 44 G HN 0.318 nan 8.290 nan 0.000 0.567 45 L N 1.092 122.364 121.223 0.080 0.000 2.360 45 L HA 0.519 4.859 4.340 -0.000 0.000 0.276 45 L C 0.721 177.690 176.870 0.165 0.000 1.121 45 L CA 0.168 55.077 54.840 0.115 0.000 0.845 45 L CB 1.075 43.204 42.059 0.116 0.000 1.143 45 L HN 0.718 nan 8.230 nan 0.000 0.452 46 E N 3.577 123.887 120.200 0.183 0.000 2.246 46 E HA 0.118 4.468 4.350 -0.000 0.000 0.266 46 E C -1.623 175.160 176.600 0.305 0.000 0.880 46 E CA -0.838 55.711 56.400 0.249 0.000 0.762 46 E CB 1.271 31.111 29.700 0.232 0.000 1.180 46 E HN 0.495 nan 8.360 nan 0.000 0.416 47 W N 6.190 127.612 121.300 0.202 0.000 2.266 47 W HA 0.212 4.872 4.660 -0.000 0.000 0.317 47 W C -0.313 176.357 176.519 0.252 0.000 1.310 47 W CA -0.033 57.449 57.345 0.227 0.000 1.207 47 W CB 0.619 30.242 29.460 0.271 0.000 1.199 47 W HN 0.669 nan 8.180 nan 0.000 0.544 48 L N 4.915 125.909 121.223 -0.381 0.000 2.445 48 L HA 0.540 4.880 4.340 -0.000 0.000 0.207 48 L C 1.224 177.692 176.870 -0.669 0.000 1.053 48 L CA 0.579 55.164 54.840 -0.425 0.000 0.841 48 L CB -0.328 41.549 42.059 -0.304 0.000 1.074 48 L HN 0.652 nan 8.230 nan 0.000 0.479 49 G N -0.495 107.597 108.800 -1.181 0.000 2.320 49 G HA2 0.451 4.411 3.960 -0.000 0.000 0.296 49 G HA3 0.451 4.411 3.960 -0.000 0.000 0.296 49 G C -1.947 172.703 174.900 -0.417 0.000 1.306 49 G CA -0.112 44.500 45.100 -0.815 0.000 0.836 49 G HN -0.148 nan 8.290 nan 0.000 0.517 50 V N -1.546 118.263 119.914 -0.175 0.000 2.851 50 V HA 0.742 4.862 4.120 -0.000 0.000 0.307 50 V C -0.579 175.360 176.094 -0.258 0.000 1.129 50 V CA -0.816 61.261 62.300 -0.371 0.000 0.932 50 V CB 1.753 32.944 31.823 -1.053 0.000 1.024 50 V HN 1.084 nan 8.190 nan 0.000 0.426 51 I N 3.626 124.122 120.570 -0.123 0.000 2.307 51 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 51 I C -0.264 175.844 176.117 -0.014 0.000 1.021 51 I CA -0.198 61.094 61.300 -0.013 0.000 1.224 51 I CB 0.516 38.591 38.000 0.125 0.000 1.376 51 I HN 0.785 nan 8.210 nan 0.000 0.470 52 W N 4.980 126.341 121.300 0.102 0.000 2.086 52 W HA 0.166 4.826 4.660 0.000 0.000 0.355 52 W C 1.958 178.558 176.519 0.135 0.000 1.313 52 W CA 0.058 57.477 57.345 0.124 0.000 1.358 52 W CB 0.592 30.132 29.460 0.134 0.000 1.166 52 W HN 0.642 nan 8.180 nan 0.000 0.630 53 S N 0.144 116.123 115.700 0.464 0.000 2.359 53 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 53 S C 1.845 176.580 174.600 0.224 0.000 1.039 53 S CA 1.408 59.785 58.200 0.295 0.000 1.042 53 S CB -1.419 61.923 63.200 0.237 0.000 0.915 53 S HN 0.760 nan 8.310 nan 0.000 0.439 54 G N 0.461 109.389 108.800 0.215 0.000 2.653 54 G HA2 0.340 4.300 3.960 -0.000 0.000 0.212 54 G HA3 0.340 4.300 3.960 -0.000 0.000 0.212 54 G C 1.116 176.105 174.900 0.148 0.000 1.138 54 G CA 0.225 45.413 45.100 0.148 0.000 0.782 54 G HN 1.564 nan 8.290 nan 0.000 0.535 55 G N -0.143 108.769 108.800 0.186 0.000 2.175 55 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 55 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 55 G C 0.360 175.353 174.900 0.155 0.000 0.982 55 G CA 0.146 45.339 45.100 0.156 0.000 0.641 55 G HN 0.895 nan 8.290 nan 0.000 0.527 56 N N 1.147 119.963 118.700 0.194 0.000 2.524 56 N HA 0.558 5.298 4.740 -0.000 0.000 0.283 56 N C 0.349 175.987 175.510 0.213 0.000 1.142 56 N CA 0.582 53.738 53.050 0.177 0.000 0.984 56 N CB 1.287 39.876 38.487 0.171 0.000 1.155 56 N HN 0.629 nan 8.380 nan 0.000 0.467 57 T N -2.359 112.232 114.554 0.061 0.000 2.889 57 T HA 0.525 4.875 4.350 -0.000 0.000 0.278 57 T C -0.922 173.692 174.700 -0.144 0.000 0.995 57 T CA -0.636 61.407 62.100 -0.095 0.000 0.966 57 T CB 1.563 70.258 68.868 -0.289 0.000 1.237 57 T HN 0.548 nan 8.240 nan 0.000 0.591 58 D N -0.836 119.366 120.400 -0.331 0.000 2.871 58 D HA 0.304 4.944 4.640 -0.000 0.000 0.209 58 D C -2.003 174.230 176.300 -0.111 0.000 1.292 58 D CA -0.397 53.520 54.000 -0.139 0.000 0.869 58 D CB 1.044 42.045 40.800 0.336 0.000 1.663 58 D HN 0.688 nan 8.370 nan 0.000 0.557 59 Y N 1.613 122.008 120.300 0.159 0.000 2.393 59 Y HA 0.383 4.933 4.550 -0.000 0.000 0.341 59 Y C 1.099 177.135 175.900 0.227 0.000 0.988 59 Y CA -1.365 56.784 58.100 0.081 0.000 1.078 59 Y CB 1.486 39.990 38.460 0.072 0.000 1.203 59 Y HN 0.255 nan 8.280 nan 0.000 0.453 60 N N 1.197 120.153 118.700 0.426 0.000 2.353 60 N HA -0.061 4.679 4.740 -0.000 0.000 0.248 60 N C 0.916 176.630 175.510 0.340 0.000 1.240 60 N CA 0.682 54.052 53.050 0.533 0.000 0.862 60 N CB 1.098 39.975 38.487 0.651 0.000 1.086 60 N HN 0.779 nan 8.380 nan 0.000 0.453 61 T N 3.198 117.887 114.554 0.224 0.000 2.620 61 T HA -0.139 4.210 4.350 -0.000 0.000 0.267 61 T C -0.952 173.712 174.700 -0.059 0.000 1.044 61 T CA 1.541 63.698 62.100 0.095 0.000 1.161 61 T CB -0.983 67.926 68.868 0.069 0.000 0.862 61 T HN 0.638 nan 8.240 nan 0.000 0.438 62 P HA 0.001 nan 4.420 nan 0.000 0.228 62 P C 0.520 177.349 177.300 -0.787 0.000 1.151 62 P CA 0.999 63.750 63.100 -0.582 0.000 0.770 62 P CB -0.349 30.858 31.700 -0.821 0.000 0.786 63 F N -2.250 117.728 119.950 0.046 0.000 2.682 63 F HA 0.240 4.767 4.527 -0.000 0.000 0.308 63 F C 2.120 177.884 175.800 -0.061 0.000 1.093 63 F CA -0.075 57.905 58.000 -0.034 0.000 1.244 63 F CB -1.129 37.824 39.000 -0.079 0.000 1.052 63 F HN -0.269 nan 8.300 nan 0.000 0.573 64 T N 0.254 114.888 114.554 0.133 0.000 2.649 64 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 64 T C 2.121 176.880 174.700 0.099 0.000 1.036 64 T CA 2.427 64.639 62.100 0.185 0.000 1.157 64 T CB -0.402 68.557 68.868 0.152 0.000 0.861 64 T HN 0.434 nan 8.240 nan 0.000 0.445 65 S N 0.936 116.656 115.700 0.033 0.000 2.593 65 S HA 0.090 4.560 4.470 -0.000 0.000 0.217 65 S C 1.375 175.955 174.600 -0.032 0.000 0.966 65 S CA -0.095 58.112 58.200 0.012 0.000 0.914 65 S CB -0.084 63.120 63.200 0.006 0.000 0.776 65 S HN 0.768 nan 8.310 nan 0.000 0.523 66 R N -0.871 119.585 120.500 -0.073 0.000 2.496 66 R HA 0.432 4.772 4.340 -0.000 0.000 0.369 66 R C -0.753 175.392 176.300 -0.258 0.000 0.896 66 R CA -0.541 55.489 56.100 -0.117 0.000 1.147 66 R CB -0.273 29.997 30.300 -0.049 0.000 1.697 66 R HN 0.279 nan 8.270 nan 0.000 0.518 67 L N 1.385 122.354 121.223 -0.425 0.000 2.325 67 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 67 L C -0.690 175.655 176.870 -0.875 0.000 1.054 67 L CA -0.173 54.192 54.840 -0.792 0.000 0.804 67 L CB 2.017 43.446 42.059 -1.050 0.000 1.200 67 L HN 0.160 nan 8.230 nan 0.000 0.436 68 S N 4.410 119.659 115.700 -0.752 0.000 2.776 68 S HA 0.661 5.131 4.470 -0.000 0.000 0.284 68 S C -0.957 173.417 174.600 -0.376 0.000 1.160 68 S CA -0.478 57.478 58.200 -0.407 0.000 1.051 68 S CB 0.320 63.361 63.200 -0.264 0.000 1.037 68 S HN 0.420 nan 8.310 nan 0.000 0.485 69 I N 4.918 125.429 120.570 -0.099 0.000 2.404 69 I HA 0.521 4.691 4.170 -0.000 0.000 0.293 69 I C -0.005 176.174 176.117 0.103 0.000 0.992 69 I CA -0.685 60.592 61.300 -0.039 0.000 1.149 69 I CB 1.697 39.719 38.000 0.037 0.000 1.315 69 I HN 0.499 nan 8.210 nan 0.000 0.446 70 N N 5.639 124.430 118.700 0.153 0.000 2.577 70 N HA 0.621 5.361 4.740 -0.000 0.000 0.285 70 N C -1.331 174.335 175.510 0.260 0.000 1.309 70 N CA -0.810 52.372 53.050 0.219 0.000 0.798 70 N CB 2.828 41.461 38.487 0.243 0.000 1.463 70 N HN 0.570 nan 8.380 nan 0.000 0.518 71 K N -0.847 119.697 120.400 0.240 0.000 2.555 71 K HA 0.406 4.726 4.320 -0.000 0.000 0.279 71 K C -1.963 174.743 176.600 0.176 0.000 0.986 71 K CA -0.780 55.587 56.287 0.134 0.000 0.880 71 K CB 2.148 34.697 32.500 0.081 0.000 1.474 71 K HN 0.218 nan 8.250 nan 0.000 0.433 72 D N 1.360 121.818 120.400 0.096 0.000 2.389 72 D HA 0.224 4.864 4.640 -0.000 0.000 0.256 72 D C -0.255 176.066 176.300 0.034 0.000 1.239 72 D CA -0.423 53.647 54.000 0.116 0.000 0.925 72 D CB 0.937 41.861 40.800 0.207 0.000 1.145 72 D HN 0.618 nan 8.370 nan 0.000 0.542 73 N N 1.236 119.959 118.700 0.039 0.000 2.061 73 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 73 N C 1.777 177.284 175.510 -0.005 0.000 1.030 73 N CA 1.780 54.839 53.050 0.015 0.000 0.856 73 N CB -0.094 38.414 38.487 0.036 0.000 1.023 73 N HN 0.559 nan 8.380 nan 0.000 0.424 74 S N 0.625 116.332 115.700 0.013 0.000 2.399 74 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 74 S C 1.401 175.996 174.600 -0.008 0.000 1.022 74 S CA 0.902 59.105 58.200 0.005 0.000 0.983 74 S CB -0.129 63.081 63.200 0.017 0.000 0.803 74 S HN 0.284 nan 8.310 nan 0.000 0.480 75 K N 1.901 122.300 120.400 -0.002 0.000 2.410 75 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 75 K C 0.163 176.727 176.600 -0.061 0.000 1.023 75 K CA 0.477 56.756 56.287 -0.013 0.000 1.149 75 K CB 0.115 32.632 32.500 0.028 0.000 0.859 75 K HN 0.581 nan 8.250 nan 0.000 0.514 76 S N 1.322 116.969 115.700 -0.088 0.000 3.280 76 S HA -0.255 4.215 4.470 -0.000 0.000 0.349 76 S C -0.328 174.166 174.600 -0.177 0.000 0.936 76 S CA 0.686 58.794 58.200 -0.153 0.000 1.301 76 S CB -1.503 61.562 63.200 -0.225 0.000 0.907 76 S HN 0.437 nan 8.310 nan 0.000 0.516 77 Q N 0.074 119.753 119.800 -0.202 0.000 2.323 77 Q HA 0.661 5.000 4.340 -0.000 0.000 0.271 77 Q C -0.802 174.882 176.000 -0.526 0.000 1.048 77 Q CA -0.865 54.723 55.803 -0.357 0.000 0.792 77 Q CB 2.389 30.896 28.738 -0.385 0.000 1.280 77 Q HN 0.422 nan 8.270 nan 0.000 0.441 78 V N 2.968 122.626 119.914 -0.427 0.000 2.547 78 V HA 0.529 4.649 4.120 -0.000 0.000 0.299 78 V C -0.862 175.056 176.094 -0.293 0.000 1.040 78 V CA -0.508 61.640 62.300 -0.253 0.000 0.913 78 V CB 1.211 33.112 31.823 0.129 0.000 0.992 78 V HN 0.628 nan 8.190 nan 0.000 0.449 79 F N 3.977 124.049 119.950 0.204 0.000 2.532 79 F HA 0.429 4.956 4.527 -0.000 0.000 0.365 79 F C -0.355 175.407 175.800 -0.063 0.000 1.112 79 F CA -0.426 57.625 58.000 0.086 0.000 1.082 79 F CB 1.212 40.228 39.000 0.026 0.000 1.319 79 F HN 0.434 nan 8.300 nan 0.000 0.457 80 F N 5.063 124.830 119.950 -0.305 0.000 2.438 80 F HA 0.442 4.969 4.527 -0.000 0.000 0.356 80 F C -0.180 175.359 175.800 -0.435 0.000 1.099 80 F CA -0.165 57.377 58.000 -0.764 0.000 1.185 80 F CB 0.472 38.437 39.000 -1.726 0.000 1.115 80 F HN 0.288 nan 8.300 nan 0.000 0.526 81 K N 7.476 127.425 120.400 -0.751 0.000 2.378 81 K HA 0.535 4.855 4.320 -0.000 0.000 0.252 81 K C -1.623 174.484 176.600 -0.823 0.000 0.931 81 K CA -1.039 54.907 56.287 -0.567 0.000 0.794 81 K CB 1.980 34.287 32.500 -0.321 0.000 1.181 81 K HN 0.864 nan 8.250 nan 0.000 0.425 82 M N 3.730 122.997 119.600 -0.556 0.000 2.267 82 M HA 0.368 4.848 4.480 -0.000 0.000 0.289 82 M C -1.432 174.736 176.300 -0.220 0.000 1.043 82 M CA -0.652 54.391 55.300 -0.428 0.000 0.928 82 M CB 1.462 33.864 32.600 -0.329 0.000 1.613 82 M HN 0.526 nan 8.290 nan 0.000 0.450 83 N N 1.659 120.258 118.700 -0.169 0.000 2.463 83 N HA 0.384 5.124 4.740 -0.000 0.000 0.270 83 N C -0.662 174.818 175.510 -0.049 0.000 1.205 83 N CA -0.130 52.860 53.050 -0.100 0.000 0.974 83 N CB 1.102 39.536 38.487 -0.089 0.000 1.197 83 N HN 0.817 nan 8.380 nan 0.000 0.504 84 S N -0.588 115.093 115.700 -0.032 0.000 3.527 84 S HA -0.141 4.329 4.470 -0.000 0.000 0.409 84 S C 0.138 174.748 174.600 0.016 0.000 0.900 84 S CA 0.028 58.223 58.200 -0.007 0.000 1.320 84 S CB -1.463 61.734 63.200 -0.006 0.000 0.915 84 S HN 0.366 nan 8.310 nan 0.000 0.575 85 L N 1.348 122.583 121.223 0.019 0.000 2.436 85 L HA 0.375 4.715 4.340 -0.000 0.000 0.265 85 L C 0.885 177.789 176.870 0.056 0.000 1.168 85 L CA 0.158 55.027 54.840 0.049 0.000 0.815 85 L CB 0.426 42.509 42.059 0.039 0.000 1.109 85 L HN 0.505 nan 8.230 nan 0.000 0.462 86 Q N 0.098 119.945 119.800 0.078 0.000 2.668 86 Q HA 0.293 4.633 4.340 -0.000 0.000 0.298 86 Q C 0.847 176.902 176.000 0.092 0.000 1.071 86 Q CA -0.476 55.371 55.803 0.072 0.000 0.789 86 Q CB 1.490 30.266 28.738 0.063 0.000 1.497 86 Q HN 0.662 nan 8.270 nan 0.000 0.460 87 S N 0.149 115.899 115.700 0.084 0.000 2.423 87 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 87 S C 1.190 175.854 174.600 0.106 0.000 1.014 87 S CA 1.080 59.337 58.200 0.096 0.000 0.965 87 S CB -0.141 63.108 63.200 0.083 0.000 0.785 87 S HN 0.467 nan 8.310 nan 0.000 0.495 88 N N 2.458 121.218 118.700 0.101 0.000 2.187 88 N HA -0.155 4.585 4.740 -0.000 0.000 0.194 88 N C 0.728 176.327 175.510 0.149 0.000 1.002 88 N CA 1.669 54.788 53.050 0.114 0.000 0.882 88 N CB -0.501 38.057 38.487 0.117 0.000 1.003 88 N HN 0.503 nan 8.380 nan 0.000 0.443 89 D N -0.151 120.351 120.400 0.170 0.000 2.339 89 D HA 0.026 4.666 4.640 -0.000 0.000 0.217 89 D C -0.063 176.402 176.300 0.274 0.000 1.050 89 D CA 0.235 54.379 54.000 0.240 0.000 0.856 89 D CB -0.038 40.903 40.800 0.236 0.000 0.922 89 D HN 0.079 nan 8.370 nan 0.000 0.518 90 T N 1.387 116.058 114.554 0.194 0.000 2.853 90 T HA 0.451 4.801 4.350 -0.000 0.000 0.298 90 T C 0.267 175.056 174.700 0.148 0.000 0.978 90 T CA 0.029 62.240 62.100 0.186 0.000 1.152 90 T CB 1.085 70.039 68.868 0.143 0.000 0.914 90 T HN 0.152 nan 8.240 nan 0.000 0.539 91 A N 3.400 126.317 122.820 0.162 0.000 2.456 91 A HA 0.606 4.926 4.320 -0.000 0.000 0.294 91 A C -1.497 176.086 177.584 -0.001 0.000 1.057 91 A CA -0.923 51.103 52.037 -0.018 0.000 0.623 91 A CB 0.621 19.452 19.000 -0.282 0.000 1.338 91 A HN 0.702 nan 8.150 nan 0.000 0.464 92 I N 1.510 122.016 120.570 -0.106 0.000 2.301 92 I HA 0.322 4.491 4.170 -0.000 0.000 0.292 92 I C -1.130 174.791 176.117 -0.326 0.000 1.046 92 I CA -0.094 61.105 61.300 -0.168 0.000 1.282 92 I CB 0.468 38.354 38.000 -0.190 0.000 1.409 92 I HN 0.507 nan 8.210 nan 0.000 0.484 93 Y N 6.254 126.377 120.300 -0.296 0.000 2.313 93 Y HA 0.391 4.941 4.550 -0.000 0.000 0.332 93 Y C -0.467 175.233 175.900 -0.334 0.000 1.071 93 Y CA -0.137 57.816 58.100 -0.245 0.000 1.169 93 Y CB 0.579 38.879 38.460 -0.267 0.000 1.192 93 Y HN 0.347 nan 8.280 nan 0.000 0.487 94 Y N 1.434 121.785 120.300 0.084 0.000 2.485 94 Y HA 0.511 5.061 4.550 -0.000 0.000 0.345 94 Y C 0.074 175.767 175.900 -0.345 0.000 0.998 94 Y CA -1.379 56.715 58.100 -0.010 0.000 1.059 94 Y CB 1.364 39.941 38.460 0.195 0.000 1.234 94 Y HN 0.728 nan 8.280 nan 0.000 0.461 95 c N 0.819 119.109 118.600 -0.516 0.000 2.382 95 c HA 1.006 5.576 4.570 -0.000 0.000 0.363 95 c C 0.075 173.751 174.090 -0.690 0.000 1.213 95 c CA -0.592 55.123 56.329 -1.024 0.000 2.363 95 c CB 0.169 41.878 42.510 -1.334 0.000 2.397 95 c HN 1.000 nan 8.230 nan 0.000 0.573 96 A N 2.215 124.544 122.820 -0.819 0.000 2.606 96 A HA 0.902 5.222 4.320 -0.000 0.000 0.293 96 A C -0.951 176.324 177.584 -0.514 0.000 1.082 96 A CA -0.628 50.837 52.037 -0.954 0.000 0.685 96 A CB 1.455 19.306 19.000 -1.916 0.000 1.284 96 A HN 1.044 nan 8.150 nan 0.000 0.408 97 R N 0.812 121.121 120.500 -0.319 0.000 2.574 97 R HA 0.653 4.993 4.340 -0.000 0.000 0.288 97 R C -0.188 176.125 176.300 0.020 0.000 1.004 97 R CA -0.202 55.831 56.100 -0.112 0.000 0.895 97 R CB 1.956 32.047 30.300 -0.349 0.000 1.191 97 R HN 1.242 nan 8.270 nan 0.000 0.444 98 A N 2.932 125.798 122.820 0.077 0.000 2.406 98 A HA 0.052 4.372 4.320 -0.000 0.000 0.243 98 A C 0.913 178.428 177.584 -0.116 0.000 1.082 98 A CA -0.319 51.683 52.037 -0.058 0.000 0.786 98 A CB 0.312 19.225 19.000 -0.145 0.000 1.029 98 A HN 0.761 nan 8.150 nan 0.000 0.495 99 L N 0.595 121.721 121.223 -0.161 0.000 2.362 99 L HA 0.103 4.443 4.340 -0.000 0.000 0.219 99 L C 0.708 177.502 176.870 -0.127 0.000 1.134 99 L CA 2.004 56.755 54.840 -0.149 0.000 0.807 99 L CB -0.275 41.684 42.059 -0.167 0.000 0.927 99 L HN 0.709 nan 8.230 nan 0.000 0.447 100 T N -1.662 112.820 114.554 -0.120 0.000 2.982 100 T HA 0.307 4.657 4.350 -0.000 0.000 0.321 100 T C -1.324 173.306 174.700 -0.117 0.000 1.229 100 T CA -0.509 61.508 62.100 -0.138 0.000 1.044 100 T CB 0.746 69.572 68.868 -0.070 0.000 1.184 100 T HN -0.106 nan 8.240 nan 0.000 0.477 101 Y N 2.138 122.402 120.300 -0.060 0.000 2.712 101 Y HA 0.100 4.650 4.550 -0.000 0.000 0.333 101 Y C 1.083 176.830 175.900 -0.256 0.000 1.225 101 Y CA 0.504 58.373 58.100 -0.386 0.000 1.499 101 Y CB -0.337 37.647 38.460 -0.793 0.000 1.288 101 Y HN 0.847 nan 8.280 nan 0.000 0.575 102 Y N -1.258 119.163 120.300 0.201 0.000 4.753 102 Y HA -0.369 4.181 4.550 -0.000 0.000 0.232 102 Y C 0.669 176.528 175.900 -0.069 0.000 1.029 102 Y CA 0.647 58.803 58.100 0.093 0.000 1.996 102 Y CB -1.153 37.281 38.460 -0.044 0.000 1.602 102 Y HN 0.641 nan 8.280 nan 0.000 0.621 103 D N -1.249 119.104 120.400 -0.078 0.000 2.616 103 D HA 0.397 5.037 4.640 -0.000 0.000 0.260 103 D C -0.085 175.711 176.300 -0.841 0.000 1.158 103 D CA -0.510 53.290 54.000 -0.332 0.000 1.085 103 D CB 0.747 41.477 40.800 -0.116 0.000 1.222 103 D HN 0.068 nan 8.370 nan 0.000 0.626 104 Y N -0.666 119.410 120.300 -0.374 0.000 2.768 104 Y HA 0.113 4.663 4.550 -0.000 0.000 0.249 104 Y C 0.004 175.164 175.900 -1.233 0.000 1.146 104 Y CA -0.512 56.999 58.100 -0.981 0.000 1.171 104 Y CB 0.569 38.620 38.460 -0.682 0.000 1.249 104 Y HN 0.128 nan 8.280 nan 0.000 0.567 105 E N 1.579 121.415 120.200 -0.606 0.000 1.963 105 E HA 0.120 4.470 4.350 -0.000 0.000 0.274 105 E C -1.173 175.229 176.600 -0.330 0.000 1.061 105 E CA -0.477 55.689 56.400 -0.390 0.000 0.847 105 E CB -0.218 29.366 29.700 -0.194 0.000 1.083 105 E HN 0.349 nan 8.360 nan 0.000 0.402 106 F N 2.474 122.371 119.950 -0.088 0.000 2.462 106 F HA 0.290 4.817 4.527 -0.000 0.000 0.354 106 F C 1.406 177.158 175.800 -0.080 0.000 1.192 106 F CA -0.527 57.356 58.000 -0.196 0.000 1.173 106 F CB 0.995 39.792 39.000 -0.337 0.000 1.402 106 F HN 0.628 nan 8.300 nan 0.000 0.595 107 A N 3.535 126.258 122.820 -0.162 0.000 2.123 107 A HA 0.099 4.419 4.320 -0.000 0.000 0.214 107 A C -0.201 177.029 177.584 -0.589 0.000 1.152 107 A CA 0.705 52.453 52.037 -0.483 0.000 0.728 107 A CB -0.213 18.234 19.000 -0.921 0.000 0.814 107 A HN 0.656 nan 8.150 nan 0.000 0.464 108 Y N -2.860 117.467 120.300 0.044 0.000 2.457 108 Y HA 0.518 5.068 4.550 -0.000 0.000 0.343 108 Y C -1.201 174.611 175.900 -0.147 0.000 0.994 108 Y CA -1.021 57.093 58.100 0.023 0.000 1.031 108 Y CB 1.422 39.809 38.460 -0.121 0.000 1.246 108 Y HN 0.217 nan 8.280 nan 0.000 0.449 109 W N 0.841 122.167 121.300 0.044 0.000 3.274 109 W HA 0.626 5.286 4.660 -0.000 0.000 0.327 109 W C 0.230 176.757 176.519 0.012 0.000 1.172 109 W CA -1.196 56.126 57.345 -0.040 0.000 1.217 109 W CB 1.641 31.039 29.460 -0.104 0.000 1.376 109 W HN 0.746 nan 8.180 nan 0.000 0.507 110 G N 1.817 110.729 108.800 0.186 0.000 2.716 110 G HA2 0.148 4.108 3.960 -0.000 0.000 0.251 110 G HA3 0.148 4.108 3.960 -0.000 0.000 0.251 110 G C 0.810 175.856 174.900 0.243 0.000 1.224 110 G CA -0.248 44.935 45.100 0.139 0.000 0.891 110 G HN 0.568 nan 8.290 nan 0.000 0.561 111 Q N 0.007 119.885 119.800 0.130 0.000 2.482 111 Q HA 0.203 4.542 4.340 -0.000 0.000 0.209 111 Q C 0.880 176.915 176.000 0.059 0.000 0.961 111 Q CA 0.907 56.779 55.803 0.115 0.000 0.945 111 Q CB -0.557 28.211 28.738 0.050 0.000 1.012 111 Q HN 1.845 nan 8.270 nan 0.000 0.515 112 G N 0.435 109.207 108.800 -0.046 0.000 2.722 112 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 112 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 112 G C -0.867 173.884 174.900 -0.250 0.000 1.282 112 G CA -0.164 44.657 45.100 -0.465 0.000 0.817 112 G HN 0.247 nan 8.290 nan 0.000 0.605 113 T N 1.757 116.171 114.554 -0.233 0.000 2.812 113 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 113 T C 0.055 174.709 174.700 -0.077 0.000 0.990 113 T CA -0.430 61.608 62.100 -0.104 0.000 0.960 113 T CB 1.624 70.462 68.868 -0.050 0.000 0.948 113 T HN 1.163 nan 8.240 nan 0.000 0.438 114 L N 5.657 126.842 121.223 -0.062 0.000 2.283 114 L HA 0.558 4.898 4.340 -0.000 0.000 0.287 114 L C -0.890 175.979 176.870 -0.001 0.000 1.073 114 L CA -0.063 54.757 54.840 -0.034 0.000 0.822 114 L CB 0.125 42.152 42.059 -0.053 0.000 1.186 114 L HN 0.407 nan 8.230 nan 0.000 0.436 115 V N 4.515 124.474 119.914 0.074 0.000 2.417 115 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 115 V C 0.063 176.214 176.094 0.095 0.000 1.024 115 V CA -0.409 61.933 62.300 0.070 0.000 0.861 115 V CB 1.731 33.591 31.823 0.062 0.000 0.985 115 V HN 0.833 nan 8.190 nan 0.000 0.436 116 T N 4.299 118.884 114.554 0.053 0.000 2.809 116 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 116 T C -0.407 174.358 174.700 0.108 0.000 0.992 116 T CA -0.402 61.746 62.100 0.079 0.000 0.957 116 T CB 1.600 70.474 68.868 0.010 0.000 0.942 116 T HN 0.286 nan 8.240 nan 0.000 0.439 117 V N 3.494 123.491 119.914 0.139 0.000 2.275 117 V HA 0.669 4.789 4.120 -0.000 0.000 0.272 117 V C 0.054 176.238 176.094 0.150 0.000 1.028 117 V CA -0.302 62.073 62.300 0.126 0.000 0.810 117 V CB 0.646 32.535 31.823 0.110 0.000 1.043 117 V HN 0.940 nan 8.190 nan 0.000 0.453 118 S N 3.498 119.302 115.700 0.173 0.000 2.579 118 S HA 0.751 5.221 4.470 -0.000 0.000 0.272 118 S C 0.523 175.196 174.600 0.120 0.000 1.141 118 S CA 0.234 58.531 58.200 0.161 0.000 0.843 118 S CB 2.249 65.609 63.200 0.266 0.000 1.122 118 S HN 0.756 nan 8.310 nan 0.000 0.468 119 A N 1.574 124.429 122.820 0.057 0.000 2.308 119 A HA 0.712 5.032 4.320 -0.000 0.000 0.217 119 A C 1.030 178.626 177.584 0.019 0.000 1.216 119 A CA 0.473 52.533 52.037 0.037 0.000 0.864 119 A CB -0.784 18.225 19.000 0.015 0.000 0.902 119 A HN 1.286 nan 8.150 nan 0.000 0.499 120 A N 0.805 123.616 122.820 -0.014 0.000 2.406 120 A HA 0.510 4.830 4.320 -0.000 0.000 0.243 120 A C 0.957 178.564 177.584 0.039 0.000 1.082 120 A CA 0.322 52.301 52.037 -0.095 0.000 0.786 120 A CB -0.058 18.681 19.000 -0.434 0.000 1.029 120 A HN 0.968 nan 8.150 nan 0.000 0.495 121 S N 0.654 116.370 115.700 0.028 0.000 2.603 121 S HA 0.443 4.913 4.470 -0.000 0.000 0.268 121 S C 0.293 175.030 174.600 0.228 0.000 1.317 121 S CA -0.231 58.033 58.200 0.106 0.000 1.012 121 S CB 0.546 63.786 63.200 0.066 0.000 0.926 121 S HN 0.703 nan 8.310 nan 0.000 0.539 122 T N 2.131 116.823 114.554 0.230 0.000 2.910 122 T HA 0.421 4.771 4.350 -0.000 0.000 0.293 122 T C -0.128 174.723 174.700 0.252 0.000 1.015 122 T CA -0.310 61.961 62.100 0.285 0.000 1.094 122 T CB 0.361 69.333 68.868 0.174 0.000 0.968 122 T HN 0.607 nan 8.240 nan 0.000 0.521 123 K N 1.007 121.606 120.400 0.332 0.000 2.523 123 K HA 0.525 4.845 4.320 -0.000 0.000 0.257 123 K C -0.211 176.577 176.600 0.312 0.000 0.932 123 K CA -0.693 55.750 56.287 0.261 0.000 0.812 123 K CB 1.891 34.515 32.500 0.207 0.000 1.326 123 K HN 0.782 nan 8.250 nan 0.000 0.433 124 G N 3.240 112.175 108.800 0.226 0.000 2.476 124 G HA2 0.351 4.311 3.960 -0.000 0.000 0.269 124 G HA3 0.351 4.311 3.960 -0.000 0.000 0.269 124 G C -2.445 172.480 174.900 0.042 0.000 1.195 124 G CA -0.945 44.255 45.100 0.166 0.000 0.843 124 G HN 0.343 nan 8.290 nan 0.000 0.545 125 P HA 0.193 nan 4.420 nan 0.000 0.274 125 P C -0.173 177.086 177.300 -0.068 0.000 1.231 125 P CA -0.297 62.787 63.100 -0.027 0.000 0.790 125 P CB 1.363 32.958 31.700 -0.176 0.000 0.951 126 S N 0.424 116.075 115.700 -0.081 0.000 2.565 126 S HA 0.587 5.057 4.470 -0.000 0.000 0.290 126 S C -0.245 174.091 174.600 -0.440 0.000 1.150 126 S CA -0.789 57.253 58.200 -0.263 0.000 1.058 126 S CB 1.073 64.120 63.200 -0.254 0.000 1.032 126 S HN 0.247 nan 8.310 nan 0.000 0.510 127 V N 2.777 122.319 119.914 -0.621 0.000 2.444 127 V HA 0.535 4.655 4.120 -0.000 0.000 0.294 127 V C -1.240 174.470 176.094 -0.641 0.000 1.022 127 V CA -0.573 61.440 62.300 -0.479 0.000 0.850 127 V CB 0.486 32.156 31.823 -0.255 0.000 0.992 127 V HN 0.879 nan 8.190 nan 0.000 0.426 128 F N 5.807 125.772 119.950 0.025 0.000 2.508 128 F HA 0.691 5.218 4.527 -0.000 0.000 0.325 128 F C -2.227 173.602 175.800 0.048 0.000 1.090 128 F CA -2.637 55.382 58.000 0.032 0.000 0.945 128 F CB 2.263 41.283 39.000 0.032 0.000 1.156 128 F HN 0.283 nan 8.300 nan 0.000 0.463 129 P HA 0.294 nan 4.420 nan 0.000 0.282 129 P C -0.998 176.405 177.300 0.172 0.000 1.249 129 P CA -0.418 62.793 63.100 0.185 0.000 0.806 129 P CB 1.419 33.213 31.700 0.157 0.000 0.984 130 L N 1.745 123.064 121.223 0.160 0.000 2.407 130 L HA 0.457 4.797 4.340 -0.000 0.000 0.261 130 L C 0.995 177.919 176.870 0.089 0.000 1.108 130 L CA -0.801 54.105 54.840 0.110 0.000 0.995 130 L CB -0.009 42.111 42.059 0.101 0.000 1.349 130 L HN 0.342 nan 8.230 nan 0.000 0.423 131 A N 4.162 127.029 122.820 0.079 0.000 2.531 131 A HA 0.400 4.720 4.320 -0.000 0.000 0.236 131 A C -1.946 175.661 177.584 0.039 0.000 1.062 131 A CA -0.768 51.310 52.037 0.067 0.000 0.760 131 A CB -0.435 18.603 19.000 0.064 0.000 0.995 131 A HN 0.433 nan 8.150 nan 0.000 0.501 132 P HA 0.135 nan 4.420 nan 0.000 0.271 132 P C -0.077 177.231 177.300 0.013 0.000 1.220 132 P CA -0.008 63.096 63.100 0.006 0.000 0.768 132 P CB 0.811 32.508 31.700 -0.005 0.000 0.848 133 S N 2.153 117.857 115.700 0.006 0.000 2.510 133 S HA 0.164 4.634 4.470 -0.000 0.000 0.279 133 S C 0.414 175.017 174.600 0.006 0.000 1.284 133 S CA -0.601 57.603 58.200 0.007 0.000 1.059 133 S CB -0.430 62.772 63.200 0.003 0.000 0.901 133 S HN 0.452 nan 8.310 nan 0.000 0.491 134 S N 2.945 118.651 115.700 0.010 0.000 2.506 134 S HA 0.430 4.900 4.470 -0.000 0.000 0.291 134 S C 0.667 175.271 174.600 0.007 0.000 1.230 134 S CA -0.178 58.029 58.200 0.011 0.000 1.107 134 S CB 0.011 63.219 63.200 0.013 0.000 0.942 134 S HN 1.184 nan 8.310 nan 0.000 0.502 135 K N 2.563 122.966 120.400 0.005 0.000 2.959 135 K HA 0.598 4.918 4.320 -0.000 0.000 0.336 135 K C 1.589 178.193 176.600 0.005 0.000 0.984 135 K CA 0.197 56.486 56.287 0.003 0.000 1.325 135 K CB -0.812 31.689 32.500 0.001 0.000 1.390 135 K HN 0.694 nan 8.250 nan 0.000 0.615 136 S N -2.268 113.435 115.700 0.005 0.000 3.448 136 S HA 0.239 4.709 4.470 -0.000 0.000 0.254 136 S C 0.386 174.990 174.600 0.006 0.000 1.102 136 S CA 0.927 59.131 58.200 0.006 0.000 0.797 136 S CB 0.383 63.586 63.200 0.005 0.000 0.891 136 S HN 0.854 nan 8.310 nan 0.000 0.474 137 T N 0.128 114.684 114.554 0.004 0.000 2.669 137 T HA 0.751 5.101 4.350 -0.000 0.000 0.283 137 T C -0.206 174.496 174.700 0.003 0.000 1.019 137 T CA 0.112 62.215 62.100 0.004 0.000 1.039 137 T CB 1.536 70.406 68.868 0.004 0.000 1.374 137 T HN 0.833 nan 8.240 nan 0.000 0.523 138 S N -1.318 114.383 115.700 0.002 0.000 7.433 138 S HA 0.250 4.720 4.470 -0.000 0.000 0.036 138 S C 1.341 175.942 174.600 0.001 0.000 1.549 138 S CA 0.571 58.771 58.200 0.001 0.000 0.912 138 S CB -1.266 61.934 63.200 -0.001 0.000 0.709 138 S HN 2.319 nan 8.310 nan 0.000 0.538 139 G N 0.937 109.738 108.800 0.001 0.000 2.905 139 G HA2 0.241 4.201 3.960 -0.000 0.000 0.196 139 G HA3 0.241 4.201 3.960 -0.000 0.000 0.196 139 G C 1.238 176.138 174.900 -0.000 0.000 1.044 139 G CA 0.964 46.065 45.100 0.002 0.000 0.778 139 G HN 1.750 nan 8.290 nan 0.000 0.474 140 G N -0.387 108.411 108.800 -0.004 0.000 2.727 140 G HA2 0.424 4.384 3.960 -0.000 0.000 0.203 140 G HA3 0.424 4.384 3.960 -0.000 0.000 0.203 140 G C 0.427 175.318 174.900 -0.016 0.000 1.117 140 G CA 1.538 46.633 45.100 -0.008 0.000 0.817 140 G HN 1.086 nan 8.290 nan 0.000 0.553 141 T N 0.486 115.030 114.554 -0.017 0.000 2.906 141 T HA 0.726 5.076 4.350 -0.000 0.000 0.302 141 T C -0.747 173.935 174.700 -0.029 0.000 1.002 141 T CA -0.221 61.864 62.100 -0.025 0.000 0.988 141 T CB 1.901 70.758 68.868 -0.017 0.000 0.972 141 T HN 0.520 nan 8.240 nan 0.000 0.447 142 A N 2.222 125.013 122.820 -0.048 0.000 2.486 142 A HA 0.951 5.271 4.320 -0.000 0.000 0.300 142 A C -0.727 176.802 177.584 -0.091 0.000 1.048 142 A CA -1.001 51.003 52.037 -0.055 0.000 0.696 142 A CB 1.444 20.416 19.000 -0.048 0.000 1.278 142 A HN 1.165 nan 8.150 nan 0.000 0.405 143 A N 1.255 124.030 122.820 -0.075 0.000 2.337 143 A HA 0.916 5.236 4.320 -0.000 0.000 0.329 143 A C -0.700 176.827 177.584 -0.095 0.000 1.146 143 A CA -0.413 51.570 52.037 -0.090 0.000 0.800 143 A CB 0.591 19.567 19.000 -0.040 0.000 1.220 143 A HN 2.120 nan 8.150 nan 0.000 0.472 144 L N -0.912 120.228 121.223 -0.138 0.000 2.671 144 L HA 1.042 5.382 4.340 -0.000 0.000 0.259 144 L C -0.017 176.801 176.870 -0.087 0.000 1.021 144 L CA 0.162 54.943 54.840 -0.099 0.000 0.871 144 L CB 1.178 43.155 42.059 -0.137 0.000 1.472 144 L HN 1.396 nan 8.230 nan 0.000 0.410 145 G N -1.325 107.520 108.800 0.075 0.000 2.529 145 G HA2 0.571 4.531 3.960 -0.000 0.000 0.238 145 G HA3 0.571 4.531 3.960 -0.000 0.000 0.238 145 G C -1.871 173.275 174.900 0.409 0.000 1.207 145 G CA -0.053 45.217 45.100 0.282 0.000 0.928 145 G HN 0.828 nan 8.290 nan 0.000 0.495 146 c N -0.513 118.329 118.600 0.403 0.000 2.686 146 c HA 0.693 5.263 4.570 -0.000 0.000 0.318 146 c C -0.848 173.360 174.090 0.197 0.000 1.160 146 c CA -0.519 55.960 56.329 0.249 0.000 1.396 146 c CB 0.840 43.420 42.510 0.117 0.000 1.924 146 c HN 0.757 nan 8.230 nan 0.000 0.471 147 L N 4.415 125.745 121.223 0.178 0.000 2.277 147 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 147 L C -0.562 176.402 176.870 0.156 0.000 1.028 147 L CA 0.169 55.122 54.840 0.188 0.000 0.835 147 L CB 0.937 43.143 42.059 0.244 0.000 1.215 147 L HN 0.518 nan 8.230 nan 0.000 0.425 148 V N 5.868 125.860 119.914 0.129 0.000 2.320 148 V HA 0.387 4.507 4.120 -0.000 0.000 0.265 148 V C 0.221 176.439 176.094 0.207 0.000 1.048 148 V CA -0.471 61.881 62.300 0.086 0.000 0.865 148 V CB 0.539 32.371 31.823 0.016 0.000 1.043 148 V HN 0.721 nan 8.190 nan 0.000 0.474 149 K N 3.052 123.564 120.400 0.186 0.000 2.259 149 K HA 0.463 4.783 4.320 -0.000 0.000 0.249 149 K C -0.795 175.937 176.600 0.220 0.000 0.942 149 K CA -0.580 55.846 56.287 0.232 0.000 0.816 149 K CB 1.203 33.870 32.500 0.278 0.000 1.155 149 K HN 0.584 nan 8.250 nan 0.000 0.428 150 D N 1.998 122.493 120.400 0.159 0.000 2.778 150 D HA -0.197 4.443 4.640 -0.000 0.000 0.246 150 D C -1.430 174.955 176.300 0.141 0.000 1.107 150 D CA 1.208 55.267 54.000 0.099 0.000 0.732 150 D CB -1.387 39.476 40.800 0.105 0.000 1.055 150 D HN 0.509 nan 8.370 nan 0.000 0.429 151 Y N -1.615 118.731 120.300 0.078 0.000 2.576 151 Y HA 0.810 5.360 4.550 -0.000 0.000 0.346 151 Y C -1.272 174.794 175.900 0.276 0.000 1.018 151 Y CA -1.691 56.417 58.100 0.013 0.000 1.050 151 Y CB 1.658 39.886 38.460 -0.386 0.000 1.280 151 Y HN -0.053 nan 8.280 nan 0.000 0.474 152 F N 3.612 123.713 119.950 0.252 0.000 2.650 152 F HA 0.698 5.225 4.527 -0.000 0.000 0.310 152 F C -3.016 173.013 175.800 0.382 0.000 1.112 152 F CA -2.098 56.078 58.000 0.293 0.000 0.986 152 F CB 2.509 41.617 39.000 0.181 0.000 1.285 152 F HN 0.445 nan 8.300 nan 0.000 0.440 153 P HA 0.252 nan 4.420 nan 0.000 0.301 153 P C -0.891 176.282 177.300 -0.212 0.000 1.309 153 P CA -0.298 62.257 63.100 -0.909 0.000 0.782 153 P CB 1.079 32.245 31.700 -0.890 0.000 1.282 154 E N 0.129 120.085 120.200 -0.405 0.000 2.425 154 E HA 0.144 4.494 4.350 -0.000 0.000 0.258 154 E C -1.778 174.763 176.600 -0.099 0.000 1.151 154 E CA -0.706 55.574 56.400 -0.200 0.000 0.958 154 E CB -0.450 29.031 29.700 -0.364 0.000 0.968 154 E HN 0.437 nan 8.360 nan 0.000 0.451 155 P HA 0.346 nan 4.420 nan 0.000 0.292 155 P C -1.011 176.291 177.300 0.004 0.000 1.304 155 P CA -0.571 62.514 63.100 -0.024 0.000 0.848 155 P CB 1.276 32.947 31.700 -0.048 0.000 1.260 156 V N -0.696 119.172 119.914 -0.078 0.000 2.962 156 V HA 0.655 4.775 4.120 -0.000 0.000 0.313 156 V C -0.662 175.368 176.094 -0.107 0.000 1.099 156 V CA -0.435 61.766 62.300 -0.166 0.000 0.971 156 V CB 2.177 33.685 31.823 -0.526 0.000 1.028 156 V HN 0.919 nan 8.190 nan 0.000 0.430 157 T N 2.204 116.696 114.554 -0.103 0.000 2.912 157 T HA 0.841 5.191 4.350 -0.000 0.000 0.288 157 T C -1.009 173.633 174.700 -0.097 0.000 1.030 157 T CA -0.715 61.340 62.100 -0.074 0.000 1.020 157 T CB 1.698 70.530 68.868 -0.060 0.000 1.056 157 T HN 0.653 nan 8.240 nan 0.000 0.480 158 V N 2.297 122.167 119.914 -0.073 0.000 2.577 158 V HA 0.713 4.833 4.120 -0.000 0.000 0.303 158 V C -0.114 175.924 176.094 -0.092 0.000 1.042 158 V CA -0.863 61.361 62.300 -0.126 0.000 0.872 158 V CB 1.596 33.361 31.823 -0.097 0.000 0.998 158 V HN 1.266 nan 8.190 nan 0.000 0.423 159 S N 2.523 118.127 115.700 -0.161 0.000 2.566 159 S HA 0.821 5.291 4.470 -0.000 0.000 0.298 159 S C -1.503 172.998 174.600 -0.165 0.000 1.083 159 S CA -0.780 57.383 58.200 -0.062 0.000 0.978 159 S CB 1.716 64.899 63.200 -0.027 0.000 1.073 159 S HN 0.540 nan 8.310 nan 0.000 0.491 160 W N 0.934 122.245 121.300 0.018 0.000 2.520 160 W HA 0.523 5.183 4.660 -0.000 0.000 0.323 160 W C 0.392 176.935 176.519 0.041 0.000 1.062 160 W CA -0.249 57.119 57.345 0.039 0.000 1.215 160 W CB 0.475 29.967 29.460 0.053 0.000 1.340 160 W HN 0.991 nan 8.180 nan 0.000 0.516 161 N N 1.825 120.689 118.700 0.273 0.000 2.708 161 N HA -0.300 4.440 4.740 -0.000 0.000 0.249 161 N C 0.283 175.841 175.510 0.079 0.000 1.097 161 N CA 0.865 54.009 53.050 0.157 0.000 0.710 161 N CB -1.011 37.573 38.487 0.163 0.000 1.032 161 N HN 0.512 nan 8.380 nan 0.000 0.551 162 S N -1.966 113.759 115.700 0.043 0.000 3.749 162 S HA -0.180 4.290 4.470 -0.000 0.000 0.348 162 S C 1.296 175.916 174.600 0.033 0.000 1.045 162 S CA 1.708 59.918 58.200 0.015 0.000 1.051 162 S CB -1.557 61.646 63.200 0.004 0.000 0.898 162 S HN 1.623 nan 8.310 nan 0.000 0.472 163 G N -0.268 108.569 108.800 0.061 0.000 2.225 163 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.254 163 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.254 163 G C 0.861 175.802 174.900 0.069 0.000 0.988 163 G CA 0.923 46.060 45.100 0.062 0.000 0.625 163 G HN 2.047 nan 8.290 nan 0.000 0.527 164 A N -0.734 122.130 122.820 0.073 0.000 2.261 164 A HA 0.621 4.941 4.320 -0.000 0.000 0.208 164 A C 0.687 178.317 177.584 0.077 0.000 1.223 164 A CA 1.366 53.439 52.037 0.061 0.000 0.833 164 A CB 0.015 19.043 19.000 0.046 0.000 0.830 164 A HN 1.337 nan 8.150 nan 0.000 0.483 165 L N -1.460 119.829 121.223 0.109 0.000 2.518 165 L HA 0.442 4.782 4.340 -0.000 0.000 0.262 165 L C 0.461 177.376 176.870 0.076 0.000 0.982 165 L CA 0.164 55.067 54.840 0.105 0.000 0.873 165 L CB 0.985 43.144 42.059 0.167 0.000 1.198 165 L HN 0.110 nan 8.230 nan 0.000 0.427 166 T N 0.451 115.020 114.554 0.025 0.000 3.031 166 T HA 0.142 4.492 4.350 -0.000 0.000 0.236 166 T C 0.610 175.276 174.700 -0.056 0.000 1.005 166 T CA 0.930 63.031 62.100 0.000 0.000 1.230 166 T CB 0.186 69.055 68.868 0.002 0.000 0.913 166 T HN 0.717 nan 8.240 nan 0.000 0.419 167 S N -0.189 115.470 115.700 -0.068 0.000 2.585 167 S HA 0.482 4.952 4.470 -0.000 0.000 0.273 167 S C 1.351 175.855 174.600 -0.159 0.000 1.339 167 S CA 0.253 58.388 58.200 -0.108 0.000 1.028 167 S CB 0.859 64.014 63.200 -0.076 0.000 0.906 167 S HN 0.945 nan 8.310 nan 0.000 0.528 168 G N 0.565 109.229 108.800 -0.226 0.000 2.284 168 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.230 168 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.230 168 G C 0.067 174.723 174.900 -0.406 0.000 1.021 168 G CA -0.102 44.832 45.100 -0.276 0.000 0.619 168 G HN 1.310 nan 8.290 nan 0.000 0.510 169 V N 3.605 123.298 119.914 -0.369 0.000 2.446 169 V HA 0.387 4.507 4.120 -0.000 0.000 0.276 169 V C 0.121 176.003 176.094 -0.354 0.000 1.030 169 V CA -0.150 61.967 62.300 -0.304 0.000 1.033 169 V CB 0.765 32.514 31.823 -0.122 0.000 0.993 169 V HN 0.365 nan 8.190 nan 0.000 0.477 170 H N 2.869 121.891 119.070 -0.080 0.000 2.638 170 H HA 0.361 4.917 4.556 -0.000 0.000 0.317 170 H C -0.076 175.173 175.328 -0.132 0.000 1.006 170 H CA -0.448 55.486 56.048 -0.188 0.000 1.222 170 H CB 1.627 31.200 29.762 -0.316 0.000 1.419 170 H HN 0.534 nan 8.280 nan 0.000 0.489 171 T N 5.438 120.004 114.554 0.020 0.000 2.781 171 T HA 0.235 4.585 4.350 -0.000 0.000 0.305 171 T C 0.441 175.160 174.700 0.031 0.000 1.001 171 T CA -0.546 61.627 62.100 0.123 0.000 0.950 171 T CB -0.243 68.706 68.868 0.136 0.000 0.955 171 T HN 0.158 nan 8.240 nan 0.000 0.471 172 F N 4.277 124.302 119.950 0.125 0.000 2.459 172 F HA 0.291 4.818 4.527 -0.000 0.000 0.346 172 F C -1.456 174.400 175.800 0.094 0.000 1.128 172 F CA -2.338 55.719 58.000 0.094 0.000 1.268 172 F CB -0.152 38.899 39.000 0.084 0.000 1.161 172 F HN 0.326 nan 8.300 nan 0.000 0.583 173 P HA 0.040 nan 4.420 nan 0.000 0.262 173 P C -0.501 176.929 177.300 0.217 0.000 1.182 173 P CA -0.134 63.073 63.100 0.178 0.000 0.761 173 P CB 0.157 31.943 31.700 0.142 0.000 0.795 174 A N 3.533 126.478 122.820 0.208 0.000 2.475 174 A HA 0.298 4.618 4.320 -0.000 0.000 0.239 174 A C -0.003 177.737 177.584 0.261 0.000 1.087 174 A CA 0.085 52.278 52.037 0.260 0.000 0.779 174 A CB 0.160 19.331 19.000 0.284 0.000 1.036 174 A HN 0.411 nan 8.150 nan 0.000 0.506 175 V N 1.436 121.500 119.914 0.250 0.000 2.709 175 V HA 0.356 4.476 4.120 -0.000 0.000 0.308 175 V C -0.792 175.326 176.094 0.040 0.000 1.062 175 V CA -0.561 61.827 62.300 0.146 0.000 0.901 175 V CB 1.728 33.602 31.823 0.084 0.000 1.003 175 V HN 0.860 nan 8.190 nan 0.000 0.425 176 L N 5.446 126.610 121.223 -0.098 0.000 2.283 176 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 176 L C 0.358 177.096 176.870 -0.220 0.000 1.073 176 L CA 0.644 55.249 54.840 -0.390 0.000 0.822 176 L CB 0.866 42.666 42.059 -0.432 0.000 1.186 176 L HN 0.723 nan 8.230 nan 0.000 0.436 177 Q N 2.346 122.017 119.800 -0.214 0.000 2.500 177 Q HA 0.180 4.520 4.340 -0.000 0.000 0.215 177 Q C 1.104 177.030 176.000 -0.124 0.000 1.062 177 Q CA 0.042 55.769 55.803 -0.126 0.000 0.996 177 Q CB 0.671 29.353 28.738 -0.092 0.000 1.239 177 Q HN 0.761 nan 8.270 nan 0.000 0.578 178 S N -0.027 115.622 115.700 -0.086 0.000 2.481 178 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 178 S C 1.651 176.200 174.600 -0.085 0.000 0.996 178 S CA 0.940 59.094 58.200 -0.077 0.000 0.942 178 S CB -0.087 63.081 63.200 -0.054 0.000 0.768 178 S HN 0.691 nan 8.310 nan 0.000 0.520 179 S N 0.508 116.154 115.700 -0.090 0.000 2.561 179 S HA 0.257 4.727 4.470 -0.000 0.000 0.225 179 S C 1.629 176.146 174.600 -0.138 0.000 0.977 179 S CA 0.788 58.932 58.200 -0.093 0.000 0.926 179 S CB -0.242 62.917 63.200 -0.068 0.000 0.769 179 S HN 0.674 nan 8.310 nan 0.000 0.533 180 G N 0.526 109.218 108.800 -0.179 0.000 2.199 180 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 180 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 180 G C -0.059 174.659 174.900 -0.303 0.000 0.982 180 G CA 0.307 45.252 45.100 -0.259 0.000 0.632 180 G HN 0.544 nan 8.290 nan 0.000 0.529 181 L N 0.032 121.130 121.223 -0.207 0.000 2.379 181 L HA 0.657 4.997 4.340 -0.000 0.000 0.269 181 L C 0.815 177.538 176.870 -0.245 0.000 1.084 181 L CA -1.389 53.376 54.840 -0.126 0.000 0.802 181 L CB 0.645 42.673 42.059 -0.052 0.000 1.175 181 L HN 0.102 nan 8.230 nan 0.000 0.448 182 Y N 0.317 120.445 120.300 -0.287 0.000 2.298 182 Y HA 0.417 4.967 4.550 -0.000 0.000 0.329 182 Y C 0.641 176.310 175.900 -0.384 0.000 1.293 182 Y CA 0.286 58.120 58.100 -0.443 0.000 1.388 182 Y CB 1.673 39.607 38.460 -0.876 0.000 1.309 182 Y HN 0.537 nan 8.280 nan 0.000 0.544 183 S N 1.046 116.768 115.700 0.037 0.000 2.607 183 S HA 0.804 5.273 4.470 -0.000 0.000 0.273 183 S C -1.903 172.846 174.600 0.248 0.000 1.148 183 S CA -0.552 57.739 58.200 0.151 0.000 0.833 183 S CB 1.269 64.527 63.200 0.096 0.000 1.130 183 S HN 0.629 nan 8.310 nan 0.000 0.470 184 L N 1.643 123.021 121.223 0.259 0.000 2.765 184 L HA 0.851 5.191 4.340 -0.000 0.000 0.263 184 L C -1.535 175.448 176.870 0.188 0.000 1.068 184 L CA -0.168 54.817 54.840 0.243 0.000 0.903 184 L CB 1.950 44.182 42.059 0.288 0.000 1.512 184 L HN 0.904 nan 8.230 nan 0.000 0.404 185 S N 0.003 115.832 115.700 0.214 0.000 2.546 185 S HA 0.766 5.236 4.470 -0.000 0.000 0.274 185 S C -1.194 173.624 174.600 0.363 0.000 1.121 185 S CA -0.504 57.827 58.200 0.219 0.000 0.887 185 S CB 1.674 64.913 63.200 0.065 0.000 1.094 185 S HN 0.732 nan 8.310 nan 0.000 0.474 186 S N 1.690 117.616 115.700 0.376 0.000 2.774 186 S HA 0.620 5.090 4.470 -0.000 0.000 0.297 186 S C -0.554 174.397 174.600 0.586 0.000 1.143 186 S CA -0.461 58.028 58.200 0.482 0.000 1.090 186 S CB 0.064 63.508 63.200 0.407 0.000 1.019 186 S HN 1.622 nan 8.310 nan 0.000 0.482 187 V N 2.710 122.886 119.914 0.438 0.000 2.769 187 V HA 0.980 5.100 4.120 -0.000 0.000 0.312 187 V C -0.415 175.623 176.094 -0.093 0.000 1.058 187 V CA -0.706 61.720 62.300 0.210 0.000 0.952 187 V CB 1.571 33.579 31.823 0.309 0.000 1.019 187 V HN 0.592 nan 8.190 nan 0.000 0.445 188 V N 2.532 122.242 119.914 -0.339 0.000 2.760 188 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 188 V C 0.078 175.975 176.094 -0.328 0.000 1.077 188 V CA 0.044 62.071 62.300 -0.456 0.000 0.910 188 V CB 2.752 34.062 31.823 -0.856 0.000 1.008 188 V HN 1.217 nan 8.190 nan 0.000 0.424 189 T N 5.007 119.419 114.554 -0.236 0.000 2.856 189 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 189 T C -0.480 174.100 174.700 -0.201 0.000 0.980 189 T CA -0.348 61.652 62.100 -0.167 0.000 1.091 189 T CB 1.561 70.373 68.868 -0.093 0.000 0.936 189 T HN 0.541 nan 8.240 nan 0.000 0.503 190 V N 3.847 123.654 119.914 -0.177 0.000 3.049 190 V HA 0.440 4.559 4.120 -0.000 0.000 0.309 190 V C -2.527 173.518 176.094 -0.081 0.000 1.148 190 V CA -2.620 59.580 62.300 -0.167 0.000 0.990 190 V CB 2.708 34.336 31.823 -0.325 0.000 1.039 190 V HN 0.664 nan 8.190 nan 0.000 0.430 191 P HA 0.159 nan 4.420 nan 0.000 0.265 191 P C -0.434 176.869 177.300 0.005 0.000 1.222 191 P CA 0.026 63.123 63.100 -0.005 0.000 0.767 191 P CB 0.149 31.860 31.700 0.018 0.000 0.801 192 S N 2.502 118.200 115.700 -0.004 0.000 2.558 192 S HA 0.129 4.599 4.470 -0.000 0.000 0.291 192 S C 0.836 175.448 174.600 0.020 0.000 1.306 192 S CA 0.310 58.511 58.200 0.002 0.000 1.056 192 S CB -0.410 62.788 63.200 -0.003 0.000 0.836 192 S HN 0.751 nan 8.310 nan 0.000 0.504 193 S N 0.497 116.214 115.700 0.028 0.000 3.561 193 S HA -0.268 4.202 4.470 -0.000 0.000 0.318 193 S C 0.488 175.127 174.600 0.066 0.000 1.181 193 S CA 1.086 59.310 58.200 0.041 0.000 0.916 193 S CB -2.920 60.297 63.200 0.029 0.000 0.966 193 S HN 2.543 nan 8.310 nan 0.000 0.550 194 S N -1.574 114.185 115.700 0.098 0.000 3.447 194 S HA -0.202 4.268 4.470 -0.000 0.000 0.371 194 S C 0.143 174.810 174.600 0.112 0.000 0.951 194 S CA 0.989 59.296 58.200 0.179 0.000 1.269 194 S CB -2.529 60.855 63.200 0.307 0.000 0.919 194 S HN 1.341 nan 8.310 nan 0.000 0.516 195 L N 1.565 122.832 121.223 0.074 0.000 2.455 195 L HA 0.532 4.872 4.340 -0.000 0.000 0.272 195 L C 1.819 178.715 176.870 0.044 0.000 1.174 195 L CA 0.909 55.776 54.840 0.045 0.000 0.869 195 L CB 0.025 42.102 42.059 0.030 0.000 1.130 195 L HN 0.840 nan 8.230 nan 0.000 0.474 196 G N 2.595 111.409 108.800 0.024 0.000 4.365 196 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.214 196 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.214 196 G C 0.359 175.254 174.900 -0.009 0.000 1.450 196 G CA 0.113 45.221 45.100 0.012 0.000 0.937 196 G HN 0.537 nan 8.290 nan 0.000 0.625 197 T N 1.975 116.523 114.554 -0.011 0.000 2.794 197 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 197 T C 0.846 175.397 174.700 -0.248 0.000 0.987 197 T CA -0.236 61.789 62.100 -0.125 0.000 0.993 197 T CB 1.868 70.645 68.868 -0.152 0.000 0.939 197 T HN 0.331 nan 8.240 nan 0.000 0.449 198 Q N 1.353 120.987 119.800 -0.276 0.000 2.200 198 Q HA 0.089 4.429 4.340 -0.000 0.000 0.197 198 Q C 0.726 176.442 176.000 -0.472 0.000 0.953 198 Q CA 0.797 56.444 55.803 -0.260 0.000 0.851 198 Q CB -0.389 28.280 28.738 -0.115 0.000 0.938 198 Q HN 0.563 nan 8.270 nan 0.000 0.488 199 T N 2.520 116.821 114.554 -0.421 0.000 2.751 199 T HA 0.179 4.529 4.350 -0.000 0.000 0.290 199 T C -0.613 173.814 174.700 -0.454 0.000 0.919 199 T CA 0.159 62.073 62.100 -0.310 0.000 1.136 199 T CB -0.480 68.302 68.868 -0.142 0.000 0.875 199 T HN 0.050 nan 8.240 nan 0.000 0.532 200 Y N 3.560 123.930 120.300 0.117 0.000 2.721 200 Y HA 0.465 5.015 4.550 -0.000 0.000 0.328 200 Y C 0.428 176.488 175.900 0.266 0.000 1.003 200 Y CA -0.915 57.313 58.100 0.214 0.000 1.275 200 Y CB 0.283 38.854 38.460 0.184 0.000 1.097 200 Y HN 0.509 nan 8.280 nan 0.000 0.514 201 I N 1.861 122.628 120.570 0.328 0.000 2.498 201 I HA 0.294 4.464 4.170 -0.000 0.000 0.301 201 I C -0.468 175.643 176.117 -0.010 0.000 0.984 201 I CA -0.718 60.670 61.300 0.146 0.000 1.204 201 I CB 1.438 39.470 38.000 0.052 0.000 1.362 201 I HN 0.511 nan 8.210 nan 0.000 0.471 202 c N 5.857 124.304 118.600 -0.255 0.000 2.301 202 c HA 0.380 4.950 4.570 -0.000 0.000 0.323 202 c C -0.213 173.611 174.090 -0.444 0.000 1.265 202 c CA -0.670 55.249 56.329 -0.683 0.000 1.503 202 c CB -0.549 41.570 42.510 -0.652 0.000 2.195 202 c HN 0.648 nan 8.230 nan 0.000 0.477 203 N N 5.048 123.468 118.700 -0.466 0.000 2.816 203 N HA 0.210 4.950 4.740 -0.000 0.000 0.236 203 N C -0.811 174.554 175.510 -0.242 0.000 1.076 203 N CA -0.137 52.754 53.050 -0.265 0.000 0.902 203 N CB 1.496 39.876 38.487 -0.178 0.000 1.149 203 N HN 0.427 nan 8.380 nan 0.000 0.506 204 V N 2.094 121.876 119.914 -0.220 0.000 2.385 204 V HA 0.236 4.356 4.120 -0.000 0.000 0.269 204 V C 0.270 176.280 176.094 -0.141 0.000 1.043 204 V CA -0.727 61.458 62.300 -0.191 0.000 0.906 204 V CB 0.823 32.526 31.823 -0.201 0.000 0.995 204 V HN 0.499 nan 8.190 nan 0.000 0.467 205 N N 2.251 120.877 118.700 -0.122 0.000 2.354 205 N HA 0.395 5.135 4.740 -0.000 0.000 0.287 205 N C -1.019 174.459 175.510 -0.054 0.000 1.016 205 N CA -0.558 52.443 53.050 -0.081 0.000 0.871 205 N CB 1.218 39.660 38.487 -0.074 0.000 1.299 205 N HN 0.735 nan 8.380 nan 0.000 0.482 206 H N 2.403 121.377 119.070 -0.160 0.000 2.697 206 H HA 0.378 4.934 4.556 -0.000 0.000 0.270 206 H C 0.353 175.620 175.328 -0.102 0.000 1.188 206 H CA -0.400 55.547 56.048 -0.169 0.000 1.322 206 H CB 0.629 30.281 29.762 -0.184 0.000 1.405 206 H HN 0.580 nan 8.280 nan 0.000 0.502 207 K N 3.758 124.011 120.400 -0.245 0.000 2.026 207 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 207 K C -0.774 175.654 176.600 -0.287 0.000 1.048 207 K CA 1.234 57.393 56.287 -0.214 0.000 0.929 207 K CB -0.718 31.696 32.500 -0.144 0.000 0.713 207 K HN 0.480 nan 8.250 nan 0.000 0.439 208 P HA -0.232 nan 4.420 nan 0.000 0.218 208 P C 1.238 178.370 177.300 -0.279 0.000 1.154 208 P CA 1.890 64.778 63.100 -0.353 0.000 0.872 208 P CB -0.028 31.427 31.700 -0.409 0.000 0.790 209 S N -2.350 113.123 115.700 -0.379 0.000 2.524 209 S HA 0.081 4.551 4.470 -0.000 0.000 0.215 209 S C 0.771 175.341 174.600 -0.049 0.000 0.986 209 S CA 0.345 58.496 58.200 -0.082 0.000 0.911 209 S CB -1.116 62.175 63.200 0.151 0.000 0.805 209 S HN 0.159 nan 8.310 nan 0.000 0.501 210 N N 1.747 120.384 118.700 -0.105 0.000 2.671 210 N HA -0.165 4.574 4.740 -0.000 0.000 0.261 210 N C -0.787 174.714 175.510 -0.014 0.000 1.053 210 N CA 1.157 54.173 53.050 -0.058 0.000 0.732 210 N CB -1.840 36.619 38.487 -0.047 0.000 0.887 210 N HN 0.656 nan 8.380 nan 0.000 0.546 211 T N -0.656 113.907 114.554 0.014 0.000 2.833 211 T HA 0.498 4.848 4.350 -0.000 0.000 0.297 211 T C -0.058 174.636 174.700 -0.010 0.000 1.015 211 T CA -0.956 61.155 62.100 0.018 0.000 0.963 211 T CB 1.287 70.184 68.868 0.049 0.000 0.955 211 T HN 0.335 nan 8.240 nan 0.000 0.449 212 K N 2.156 122.538 120.400 -0.031 0.000 2.205 212 K HA 0.670 4.990 4.320 -0.000 0.000 0.279 212 K C -0.832 175.732 176.600 -0.061 0.000 1.027 212 K CA -0.526 55.731 56.287 -0.051 0.000 0.932 212 K CB 1.218 33.690 32.500 -0.048 0.000 1.032 212 K HN 0.532 nan 8.250 nan 0.000 0.466 213 V N 2.732 122.595 119.914 -0.085 0.000 2.808 213 V HA 0.319 4.439 4.120 -0.000 0.000 0.308 213 V C -1.264 174.761 176.094 -0.114 0.000 1.099 213 V CA -1.073 61.169 62.300 -0.096 0.000 0.920 213 V CB 2.263 34.017 31.823 -0.116 0.000 1.014 213 V HN 0.716 nan 8.190 nan 0.000 0.425 214 D N 2.878 123.219 120.400 -0.099 0.000 2.505 214 D HA 0.721 5.361 4.640 -0.000 0.000 0.249 214 D C -0.018 176.230 176.300 -0.087 0.000 1.082 214 D CA -0.201 53.736 54.000 -0.105 0.000 0.839 214 D CB 2.163 42.916 40.800 -0.078 0.000 1.317 214 D HN 0.778 nan 8.370 nan 0.000 0.497 215 K N -0.146 120.197 120.400 -0.097 0.000 2.328 215 K HA 0.932 5.252 4.320 -0.000 0.000 0.246 215 K C -0.013 176.590 176.600 0.005 0.000 0.955 215 K CA -0.822 55.438 56.287 -0.044 0.000 0.817 215 K CB 1.042 33.515 32.500 -0.044 0.000 1.208 215 K HN 0.586 nan 8.250 nan 0.000 0.432 216 R N 0.131 120.661 120.500 0.050 0.000 2.532 216 R HA 0.756 5.096 4.340 -0.000 0.000 0.295 216 R C -0.645 175.741 176.300 0.143 0.000 0.968 216 R CA -0.345 55.816 56.100 0.103 0.000 0.916 216 R CB 0.947 31.292 30.300 0.076 0.000 1.124 216 R HN 0.859 nan 8.270 nan 0.000 0.463 217 V N 3.221 123.264 119.914 0.215 0.000 2.305 217 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 217 V C -1.069 175.145 176.094 0.199 0.000 1.020 217 V CA -0.683 61.746 62.300 0.215 0.000 0.811 217 V CB 0.414 32.401 31.823 0.275 0.000 1.031 217 V HN 1.028 nan 8.190 nan 0.000 0.439 218 E N 5.214 125.499 120.200 0.141 0.000 2.445 218 E HA 0.587 4.937 4.350 -0.000 0.000 0.273 218 E C -2.966 173.684 176.600 0.085 0.000 0.961 218 E CA -2.246 54.225 56.400 0.118 0.000 0.807 218 E CB 0.784 30.547 29.700 0.104 0.000 1.362 218 E HN 0.316 nan 8.360 nan 0.000 0.453 219 P HA 0.102 nan 4.420 nan 0.000 0.263 219 P C -0.407 176.921 177.300 0.048 0.000 1.276 219 P CA 0.130 63.261 63.100 0.051 0.000 0.986 219 P CB -0.437 31.288 31.700 0.041 0.000 1.105 220 K N 0.000 120.430 120.400 0.050 0.000 2.780 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K CA 0.000 56.314 56.287 0.045 0.000 0.838 220 K CB 0.000 32.530 32.500 0.050 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543