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 1tj5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRQLLLISDL DNTWVGDQQA LEHLQEYLGD RRGNFYLAYA TGRSYHSARE DATA SEQUENCE LQKQVGLMEP DYWLTAVGSE IYHPEGLDQH WADYLSEHWQ RDILQAIADG DATA SEQUENCE FEALKPQSPL EQNPWKISYH LDPQACPTVI DQLTEMLKET GIPVQVIFSS DATA SEQUENCE GKDVDLLPQR SNKGNATQYL QQHLAMEPSQ TLVCGDSGND IGLFETSARG DATA SEQUENCE VIVRNAQPEL LHWYDQWGDS RHYRAQSSHA GAILEAIAHF DFLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.633 32.600 0.054 0.000 1.302 2 R N 1.222 121.754 120.500 0.054 0.000 2.691 2 R HA 0.342 4.682 4.340 -0.000 0.000 0.259 2 R C 0.934 177.252 176.300 0.030 0.000 1.048 2 R CA -0.428 55.630 56.100 -0.071 0.000 1.086 2 R CB 0.748 30.829 30.300 -0.365 0.000 1.166 2 R HN 0.242 nan 8.270 nan 0.000 0.526 3 Q N 0.410 120.228 119.800 0.030 0.000 2.424 3 Q HA 0.087 4.427 4.340 -0.000 0.000 0.204 3 Q C -0.008 176.038 176.000 0.078 0.000 0.933 3 Q CA 0.621 56.470 55.803 0.077 0.000 0.929 3 Q CB 0.265 29.060 28.738 0.095 0.000 1.037 3 Q HN 0.252 nan 8.270 nan 0.000 0.511 4 L N 0.344 121.600 121.223 0.055 0.000 2.472 4 L HA 0.474 4.813 4.340 -0.000 0.000 0.260 4 L C -1.984 174.918 176.870 0.054 0.000 0.963 4 L CA -0.901 53.909 54.840 -0.050 0.000 0.829 4 L CB 2.577 44.550 42.059 -0.144 0.000 1.348 4 L HN 0.144 nan 8.230 nan 0.000 0.408 5 L N 5.517 126.718 121.223 -0.036 0.000 2.318 5 L HA 0.511 4.851 4.340 -0.000 0.000 0.277 5 L C -1.504 175.336 176.870 -0.050 0.000 1.008 5 L CA -0.805 54.061 54.840 0.043 0.000 0.846 5 L CB 1.438 43.486 42.059 -0.018 0.000 1.220 5 L HN 0.716 nan 8.230 nan 0.000 0.423 6 L N 6.732 127.978 121.223 0.038 0.000 2.265 6 L HA 0.541 4.880 4.340 -0.000 0.000 0.289 6 L C -0.743 176.147 176.870 0.033 0.000 1.033 6 L CA 0.119 54.967 54.840 0.014 0.000 0.814 6 L CB 1.150 43.241 42.059 0.054 0.000 1.203 6 L HN 0.429 nan 8.230 nan 0.000 0.423 7 I N 4.353 124.930 120.570 0.010 0.000 2.418 7 I HA 0.486 4.655 4.170 -0.000 0.000 0.287 7 I C -0.333 175.824 176.117 0.066 0.000 1.008 7 I CA -0.286 61.013 61.300 -0.002 0.000 1.104 7 I CB 1.826 39.787 38.000 -0.065 0.000 1.264 7 I HN 0.641 nan 8.210 nan 0.000 0.438 8 S N 4.251 120.030 115.700 0.131 0.000 2.546 8 S HA 0.376 4.846 4.470 -0.000 0.000 0.274 8 S C -1.171 173.529 174.600 0.168 0.000 1.121 8 S CA -0.687 57.642 58.200 0.214 0.000 0.887 8 S CB 1.946 65.440 63.200 0.490 0.000 1.094 8 S HN 0.623 nan 8.310 nan 0.000 0.474 9 D N 1.704 122.188 120.400 0.141 0.000 2.358 9 D HA 0.359 4.999 4.640 -0.000 0.000 0.244 9 D C 1.021 177.381 176.300 0.100 0.000 1.163 9 D CA -0.243 53.816 54.000 0.098 0.000 0.945 9 D CB 0.769 41.623 40.800 0.090 0.000 1.152 9 D HN 0.519 nan 8.370 nan 0.000 0.451 10 L N 0.416 121.655 121.223 0.026 0.000 2.370 10 L HA 0.140 4.480 4.340 -0.000 0.000 0.191 10 L C 0.305 177.219 176.870 0.073 0.000 1.203 10 L CA -0.085 54.740 54.840 -0.024 0.000 0.825 10 L CB -0.445 41.522 42.059 -0.154 0.000 1.048 10 L HN 0.337 nan 8.230 nan 0.000 0.487 11 D N 1.508 121.941 120.400 0.055 0.000 2.531 11 D HA -0.007 4.633 4.640 -0.000 0.000 0.239 11 D C 0.281 176.645 176.300 0.108 0.000 1.144 11 D CA 0.433 54.480 54.000 0.077 0.000 0.869 11 D CB 0.094 40.930 40.800 0.059 0.000 1.160 11 D HN 0.242 nan 8.370 nan 0.000 0.484 12 N N 0.875 119.669 118.700 0.156 0.000 2.900 12 N HA -0.198 4.541 4.740 -0.000 0.000 0.240 12 N C 0.429 176.017 175.510 0.130 0.000 0.953 12 N CA 1.563 54.722 53.050 0.183 0.000 0.950 12 N CB -1.022 37.514 38.487 0.082 0.000 1.102 12 N HN 0.461 nan 8.380 nan 0.000 0.593 13 T N -1.610 113.047 114.554 0.171 0.000 3.447 13 T HA 0.071 4.421 4.350 -0.000 0.000 0.218 13 T C 1.135 175.971 174.700 0.226 0.000 0.972 13 T CA 0.372 62.566 62.100 0.157 0.000 1.264 13 T CB 0.233 69.202 68.868 0.169 0.000 1.284 13 T HN 0.313 nan 8.240 nan 0.000 0.361 14 W N 2.701 124.029 121.300 0.046 0.000 2.476 14 W HA 0.253 4.913 4.660 -0.000 0.000 0.281 14 W C -0.228 176.297 176.519 0.009 0.000 1.230 14 W CA 0.677 58.036 57.345 0.024 0.000 1.287 14 W CB -0.046 29.388 29.460 -0.044 0.000 1.108 14 W HN -0.024 nan 8.180 nan 0.000 0.567 15 V N 0.397 120.479 119.914 0.280 0.000 2.630 15 V HA 0.714 4.834 4.120 -0.000 0.000 0.305 15 V C 0.871 177.033 176.094 0.114 0.000 1.046 15 V CA 0.445 62.839 62.300 0.157 0.000 0.934 15 V CB 1.046 32.931 31.823 0.103 0.000 1.003 15 V HN 0.208 nan 8.190 nan 0.000 0.451 16 G N 2.562 111.336 108.800 -0.044 0.000 2.901 16 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.194 16 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.194 16 G C -0.156 174.413 174.900 -0.551 0.000 1.020 16 G CA 0.168 45.120 45.100 -0.246 0.000 0.787 16 G HN 0.652 nan 8.290 nan 0.000 0.477 17 D N 0.759 120.882 120.400 -0.461 0.000 2.404 17 D HA 0.487 5.127 4.640 -0.000 0.000 0.267 17 D C 1.353 177.528 176.300 -0.207 0.000 1.194 17 D CA -0.566 53.221 54.000 -0.355 0.000 0.910 17 D CB 1.489 42.104 40.800 -0.309 0.000 1.090 17 D HN 0.029 nan 8.370 nan 0.000 0.511 18 Q N 1.996 121.703 119.800 -0.155 0.000 2.096 18 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 18 Q C 1.726 177.640 176.000 -0.143 0.000 0.993 18 Q CA 1.989 57.725 55.803 -0.112 0.000 0.862 18 Q CB -0.038 28.656 28.738 -0.074 0.000 0.915 18 Q HN 0.663 nan 8.270 nan 0.000 0.416 19 Q N -1.371 118.335 119.800 -0.157 0.000 2.084 19 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 19 Q C 1.823 177.544 176.000 -0.465 0.000 0.978 19 Q CA 1.603 57.289 55.803 -0.194 0.000 0.844 19 Q CB -0.267 28.402 28.738 -0.114 0.000 0.898 19 Q HN 0.467 nan 8.270 nan 0.000 0.426 20 A N 1.018 123.530 122.820 -0.513 0.000 1.930 20 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 20 A C 2.040 179.249 177.584 -0.625 0.000 1.175 20 A CA 1.117 52.636 52.037 -0.863 0.000 0.627 20 A CB -0.775 18.049 19.000 -0.292 0.000 0.815 20 A HN 0.561 nan 8.150 nan 0.000 0.443 21 L N -0.348 120.667 121.223 -0.348 0.000 2.012 21 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 21 L C 2.411 179.179 176.870 -0.171 0.000 1.073 21 L CA 2.287 56.978 54.840 -0.248 0.000 0.748 21 L CB -0.398 41.608 42.059 -0.088 0.000 0.891 21 L HN 0.503 nan 8.230 nan 0.000 0.431 22 E N -0.791 119.315 120.200 -0.156 0.000 2.077 22 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 22 E C 1.936 178.542 176.600 0.010 0.000 0.989 22 E CA 1.598 57.967 56.400 -0.051 0.000 0.800 22 E CB -0.307 29.369 29.700 -0.039 0.000 0.746 22 E HN 0.806 nan 8.360 nan 0.000 0.452 23 H N -0.128 118.937 119.070 -0.008 0.000 2.502 23 H HA 0.011 4.567 4.556 -0.000 0.000 0.283 23 H C 2.266 177.599 175.328 0.009 0.000 1.015 23 H CA 0.322 56.373 56.048 0.006 0.000 1.298 23 H CB 0.017 29.773 29.762 -0.009 0.000 1.411 23 H HN 0.115 nan 8.280 nan 0.000 0.556 24 L N 1.492 122.826 121.223 0.184 0.000 2.044 24 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 24 L C 2.397 179.319 176.870 0.085 0.000 1.075 24 L CA 1.457 56.335 54.840 0.063 0.000 0.747 24 L CB -0.511 41.393 42.059 -0.259 0.000 0.903 24 L HN 0.177 nan 8.230 nan 0.000 0.435 25 Q N -0.771 119.079 119.800 0.084 0.000 2.172 25 Q HA -0.216 4.123 4.340 -0.000 0.000 0.200 25 Q C 2.054 178.153 176.000 0.166 0.000 0.964 25 Q CA 1.344 57.258 55.803 0.185 0.000 0.855 25 Q CB 0.003 28.879 28.738 0.230 0.000 0.918 25 Q HN 0.545 nan 8.270 nan 0.000 0.444 26 E N 0.423 120.714 120.200 0.152 0.000 2.047 26 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 26 E C 1.631 178.317 176.600 0.143 0.000 0.987 26 E CA 1.156 57.637 56.400 0.136 0.000 0.799 26 E CB -0.301 29.481 29.700 0.137 0.000 0.752 26 E HN 0.393 nan 8.360 nan 0.000 0.449 27 Y N 0.702 121.035 120.300 0.055 0.000 2.114 27 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 27 Y C 1.863 177.795 175.900 0.053 0.000 1.143 27 Y CA 1.933 60.052 58.100 0.033 0.000 1.135 27 Y CB -0.380 38.078 38.460 -0.004 0.000 0.980 27 Y HN 0.056 nan 8.280 nan 0.000 0.499 28 L N -0.316 120.880 121.223 -0.045 0.000 2.131 28 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 28 L C 2.607 179.551 176.870 0.123 0.000 1.092 28 L CA 1.094 55.893 54.840 -0.067 0.000 0.759 28 L CB -1.143 40.953 42.059 0.062 0.000 0.903 28 L HN 0.442 nan 8.230 nan 0.000 0.435 29 G N -0.870 107.992 108.800 0.104 0.000 2.509 29 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 29 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 29 G C 1.004 175.920 174.900 0.027 0.000 1.124 29 G CA 0.455 45.609 45.100 0.091 0.000 0.776 29 G HN 0.287 nan 8.290 nan 0.000 0.547 30 D N -0.127 120.255 120.400 -0.030 0.000 2.339 30 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 30 D C 1.702 177.964 176.300 -0.063 0.000 1.050 30 D CA 0.233 54.202 54.000 -0.051 0.000 0.856 30 D CB 0.253 41.014 40.800 -0.065 0.000 0.922 30 D HN 0.499 nan 8.370 nan 0.000 0.518 31 R N -0.273 120.201 120.500 -0.043 0.000 2.569 31 R HA 0.287 4.627 4.340 -0.000 0.000 0.429 31 R C 0.934 177.274 176.300 0.066 0.000 0.994 31 R CA -0.487 55.608 56.100 -0.008 0.000 1.089 31 R CB -0.094 30.180 30.300 -0.044 0.000 1.420 31 R HN -0.224 nan 8.270 nan 0.000 0.615 32 R N 1.480 121.970 120.500 -0.016 0.000 2.133 32 R HA -0.076 4.264 4.340 -0.000 0.000 0.247 32 R C 1.788 177.797 176.300 -0.485 0.000 1.151 32 R CA 2.383 58.336 56.100 -0.246 0.000 0.971 32 R CB -0.920 29.276 30.300 -0.174 0.000 0.866 32 R HN 0.500 nan 8.270 nan 0.000 0.447 33 G N -0.940 107.694 108.800 -0.277 0.000 2.848 33 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.208 33 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.208 33 G C 0.807 175.540 174.900 -0.277 0.000 1.152 33 G CA 0.130 45.057 45.100 -0.290 0.000 0.789 33 G HN 0.297 nan 8.290 nan 0.000 0.531 34 N N -0.045 118.549 118.700 -0.176 0.000 2.336 34 N HA 0.154 4.894 4.740 -0.000 0.000 0.189 34 N C -0.283 175.234 175.510 0.012 0.000 1.113 34 N CA 0.147 53.168 53.050 -0.048 0.000 0.858 34 N CB 0.275 38.806 38.487 0.073 0.000 0.970 34 N HN 0.503 nan 8.380 nan 0.000 0.471 35 F N -1.961 117.860 119.950 -0.215 0.000 2.645 35 F HA 0.514 5.041 4.527 -0.000 0.000 0.310 35 F C -1.281 174.363 175.800 -0.260 0.000 1.102 35 F CA -1.731 56.149 58.000 -0.200 0.000 0.952 35 F CB 0.495 39.439 39.000 -0.093 0.000 1.326 35 F HN -0.269 nan 8.300 nan 0.000 0.456 36 Y N 1.945 122.271 120.300 0.044 0.000 2.342 36 Y HA 0.650 5.200 4.550 -0.000 0.000 0.334 36 Y C -0.618 175.335 175.900 0.090 0.000 1.067 36 Y CA -0.929 57.152 58.100 -0.032 0.000 1.128 36 Y CB 1.954 40.424 38.460 0.018 0.000 1.200 36 Y HN 0.706 nan 8.280 nan 0.000 0.464 37 L N 3.244 124.544 121.223 0.129 0.000 2.341 37 L HA 0.907 5.246 4.340 -0.000 0.000 0.278 37 L C -1.074 175.654 176.870 -0.237 0.000 1.005 37 L CA -0.596 54.249 54.840 0.007 0.000 0.818 37 L CB 1.416 43.457 42.059 -0.031 0.000 1.259 37 L HN 0.645 nan 8.230 nan 0.000 0.418 38 A N 4.331 126.987 122.820 -0.272 0.000 2.398 38 A HA 0.600 4.919 4.320 -0.000 0.000 0.301 38 A C -1.783 175.607 177.584 -0.323 0.000 1.041 38 A CA -0.384 51.461 52.037 -0.320 0.000 0.711 38 A CB 0.678 19.602 19.000 -0.127 0.000 1.240 38 A HN 0.668 nan 8.150 nan 0.000 0.420 39 Y N 1.455 121.555 120.300 -0.333 0.000 2.367 39 Y HA 0.481 5.030 4.550 -0.000 0.000 0.342 39 Y C 0.808 176.656 175.900 -0.087 0.000 0.979 39 Y CA -0.566 57.364 58.100 -0.284 0.000 1.161 39 Y CB 1.742 39.944 38.460 -0.429 0.000 1.155 39 Y HN 0.785 nan 8.280 nan 0.000 0.503 40 A N 3.634 126.520 122.820 0.111 0.000 2.412 40 A HA 0.442 4.761 4.320 -0.000 0.000 0.334 40 A C -0.115 177.525 177.584 0.093 0.000 1.419 40 A CA -0.424 51.661 52.037 0.079 0.000 0.930 40 A CB 0.463 19.470 19.000 0.012 0.000 1.149 40 A HN 0.620 nan 8.150 nan 0.000 0.515 41 T N 0.464 115.098 114.554 0.133 0.000 2.942 41 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 41 T C 1.275 176.046 174.700 0.119 0.000 1.044 41 T CA 0.321 62.490 62.100 0.115 0.000 1.023 41 T CB 1.468 70.409 68.868 0.123 0.000 1.123 41 T HN 0.650 nan 8.240 nan 0.000 0.512 42 G N 1.623 110.482 108.800 0.098 0.000 2.712 42 G HA2 0.111 4.071 3.960 -0.000 0.000 0.212 42 G HA3 0.111 4.071 3.960 -0.000 0.000 0.212 42 G C 0.682 175.646 174.900 0.107 0.000 1.142 42 G CA -0.084 45.076 45.100 0.100 0.000 0.789 42 G HN 0.648 nan 8.290 nan 0.000 0.535 43 R N 1.053 121.616 120.500 0.106 0.000 2.641 43 R HA 0.345 4.684 4.340 -0.000 0.000 0.269 43 R C 0.813 177.189 176.300 0.128 0.000 1.074 43 R CA 0.072 56.231 56.100 0.098 0.000 1.133 43 R CB 0.728 31.070 30.300 0.071 0.000 1.029 43 R HN 0.298 nan 8.270 nan 0.000 0.488 44 S N 0.737 116.507 115.700 0.116 0.000 2.608 44 S HA -0.064 4.406 4.470 -0.000 0.000 0.261 44 S C 1.024 175.699 174.600 0.125 0.000 1.314 44 S CA -0.540 57.752 58.200 0.154 0.000 0.992 44 S CB 0.363 63.646 63.200 0.139 0.000 0.935 44 S HN 0.684 nan 8.310 nan 0.000 0.564 45 Y N 1.096 121.381 120.300 -0.025 0.000 2.128 45 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 45 Y C 2.567 178.281 175.900 -0.309 0.000 1.154 45 Y CA 2.558 60.475 58.100 -0.305 0.000 1.149 45 Y CB -1.117 36.927 38.460 -0.694 0.000 0.976 45 Y HN 1.016 nan 8.280 nan 0.000 0.505 46 H N -1.041 117.871 119.070 -0.265 0.000 2.319 46 H HA -0.156 4.399 4.556 -0.000 0.000 0.299 46 H C 2.604 177.771 175.328 -0.268 0.000 1.092 46 H CA 2.177 58.042 56.048 -0.304 0.000 1.302 46 H CB -0.522 29.170 29.762 -0.117 0.000 1.373 46 H HN 0.351 nan 8.280 nan 0.000 0.497 47 S N -0.740 114.901 115.700 -0.098 0.000 2.382 47 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 47 S C 2.360 176.861 174.600 -0.166 0.000 1.027 47 S CA 1.009 59.149 58.200 -0.100 0.000 0.991 47 S CB -0.684 62.522 63.200 0.010 0.000 0.823 47 S HN 0.631 nan 8.310 nan 0.000 0.469 48 A N 2.141 124.852 122.820 -0.181 0.000 1.902 48 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 48 A C 2.251 179.691 177.584 -0.239 0.000 1.181 48 A CA 1.128 53.097 52.037 -0.113 0.000 0.623 48 A CB -0.552 18.459 19.000 0.018 0.000 0.818 48 A HN 0.422 nan 8.150 nan 0.000 0.443 49 R N -0.237 119.910 120.500 -0.588 0.000 2.096 49 R HA -0.068 4.271 4.340 -0.000 0.000 0.235 49 R C 1.855 177.943 176.300 -0.353 0.000 1.127 49 R CA 1.218 56.967 56.100 -0.585 0.000 0.968 49 R CB -0.560 29.229 30.300 -0.851 0.000 0.861 49 R HN 0.547 nan 8.270 nan 0.000 0.440 50 E N 0.757 120.731 120.200 -0.376 0.000 2.106 50 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 50 E C 1.975 178.490 176.600 -0.141 0.000 0.984 50 E CA 0.568 56.812 56.400 -0.259 0.000 0.806 50 E CB -0.300 29.246 29.700 -0.256 0.000 0.750 50 E HN 0.096 nan 8.360 nan 0.000 0.458 51 L N 1.561 122.714 121.223 -0.116 0.000 2.083 51 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 51 L C 2.476 179.321 176.870 -0.043 0.000 1.083 51 L CA 1.887 56.689 54.840 -0.063 0.000 0.752 51 L CB -0.655 41.373 42.059 -0.051 0.000 0.899 51 L HN 0.117 nan 8.230 nan 0.000 0.433 52 Q N -0.541 119.242 119.800 -0.028 0.000 2.135 52 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 52 Q C 2.103 178.108 176.000 0.009 0.000 0.981 52 Q CA 2.013 57.831 55.803 0.026 0.000 0.856 52 Q CB -0.066 28.750 28.738 0.130 0.000 0.902 52 Q HN 0.538 nan 8.270 nan 0.000 0.425 53 K N -0.262 120.121 120.400 -0.029 0.000 2.155 53 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 53 K C 2.231 178.821 176.600 -0.018 0.000 1.052 53 K CA 1.312 57.584 56.287 -0.026 0.000 0.948 53 K CB 0.079 32.547 32.500 -0.054 0.000 0.728 53 K HN 0.324 nan 8.250 nan 0.000 0.448 54 Q N 0.119 119.905 119.800 -0.025 0.000 2.046 54 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 54 Q C 1.944 177.942 176.000 -0.004 0.000 0.975 54 Q CA 1.723 57.516 55.803 -0.017 0.000 0.836 54 Q CB 0.169 28.894 28.738 -0.022 0.000 0.896 54 Q HN 0.277 nan 8.270 nan 0.000 0.428 55 V N -4.338 115.579 119.914 0.004 0.000 3.578 55 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 55 V C 0.785 176.904 176.094 0.042 0.000 1.376 55 V CA 0.313 62.624 62.300 0.019 0.000 1.083 55 V CB 0.079 31.918 31.823 0.026 0.000 0.911 55 V HN 0.374 nan 8.190 nan 0.000 0.433 56 G N 1.472 110.297 108.800 0.041 0.000 2.289 56 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.280 56 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.280 56 G C -0.185 174.776 174.900 0.101 0.000 1.089 56 G CA 0.349 45.487 45.100 0.062 0.000 0.939 56 G HN 0.620 nan 8.290 nan 0.000 0.499 57 L N 0.420 121.698 121.223 0.092 0.000 2.490 57 L HA 0.295 4.635 4.340 -0.000 0.000 0.274 57 L C 1.823 178.791 176.870 0.163 0.000 1.201 57 L CA -0.137 54.770 54.840 0.112 0.000 0.869 57 L CB 0.553 42.585 42.059 -0.044 0.000 1.123 57 L HN 0.569 nan 8.230 nan 0.000 0.484 58 M N 0.922 120.660 119.600 0.229 0.000 2.248 58 M HA 0.233 4.713 4.480 -0.000 0.000 0.337 58 M C 0.007 176.361 176.300 0.090 0.000 1.121 58 M CA -0.348 55.058 55.300 0.176 0.000 1.155 58 M CB 0.433 33.175 32.600 0.236 0.000 1.514 58 M HN 0.348 nan 8.290 nan 0.000 0.452 59 E N 4.302 124.524 120.200 0.037 0.000 2.415 59 E HA 0.241 4.591 4.350 -0.000 0.000 0.260 59 E C -2.335 174.121 176.600 -0.240 0.000 1.016 59 E CA -1.044 55.339 56.400 -0.030 0.000 0.924 59 E CB 0.319 30.027 29.700 0.013 0.000 0.961 59 E HN 0.433 nan 8.360 nan 0.000 0.459 60 P HA 0.222 nan 4.420 nan 0.000 0.281 60 P C -0.414 176.576 177.300 -0.516 0.000 1.281 60 P CA -0.339 62.294 63.100 -0.777 0.000 0.811 60 P CB 1.104 31.870 31.700 -1.556 0.000 1.154 61 D N -1.278 118.848 120.400 -0.457 0.000 2.240 61 D HA 0.022 4.662 4.640 -0.000 0.000 0.206 61 D C -0.047 175.754 176.300 -0.833 0.000 0.963 61 D CA 1.594 55.295 54.000 -0.499 0.000 0.863 61 D CB 0.180 40.810 40.800 -0.283 0.000 0.973 61 D HN 0.378 nan 8.370 nan 0.000 0.501 62 Y N -1.602 118.511 120.300 -0.311 0.000 2.562 62 Y HA 0.345 4.895 4.550 -0.000 0.000 0.345 62 Y C -1.130 174.588 175.900 -0.304 0.000 1.045 62 Y CA -1.215 56.753 58.100 -0.220 0.000 1.028 62 Y CB 1.262 39.560 38.460 -0.269 0.000 1.297 62 Y HN -0.240 nan 8.280 nan 0.000 0.463 63 W N 3.584 124.974 121.300 0.150 0.000 2.475 63 W HA 0.691 5.351 4.660 -0.000 0.000 0.320 63 W C -1.364 175.260 176.519 0.175 0.000 1.022 63 W CA -0.599 56.860 57.345 0.189 0.000 1.240 63 W CB 1.231 30.882 29.460 0.318 0.000 1.328 63 W HN 0.194 nan 8.180 nan 0.000 0.439 64 L N 5.016 126.410 121.223 0.284 0.000 2.321 64 L HA 0.383 4.722 4.340 -0.000 0.000 0.272 64 L C 0.715 177.728 176.870 0.238 0.000 1.050 64 L CA -0.474 54.459 54.840 0.156 0.000 0.893 64 L CB -0.101 41.964 42.059 0.010 0.000 1.272 64 L HN 0.421 nan 8.230 nan 0.000 0.435 65 T N -0.807 113.942 114.554 0.325 0.000 2.912 65 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 65 T C 0.911 175.755 174.700 0.241 0.000 0.989 65 T CA 0.008 62.297 62.100 0.316 0.000 0.995 65 T CB 1.881 70.993 68.868 0.407 0.000 1.077 65 T HN 0.686 nan 8.240 nan 0.000 0.531 66 A N 0.081 123.026 122.820 0.208 0.000 2.640 66 A HA 0.005 4.325 4.320 -0.000 0.000 0.300 66 A C 1.013 178.684 177.584 0.145 0.000 1.499 66 A CA 0.413 52.554 52.037 0.172 0.000 0.759 66 A CB -2.590 16.528 19.000 0.197 0.000 1.048 66 A HN 2.239 nan 8.150 nan 0.000 0.450 67 V N -3.530 116.460 119.914 0.126 0.000 4.868 67 V HA -0.149 3.971 4.120 -0.000 0.000 0.274 67 V C 2.333 178.488 176.094 0.101 0.000 0.450 67 V CA 2.009 64.368 62.300 0.097 0.000 0.773 67 V CB -2.362 29.512 31.823 0.086 0.000 0.704 67 V HN 2.734 nan 8.190 nan 0.000 1.326 68 G N -0.302 108.572 108.800 0.124 0.000 2.143 68 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.249 68 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.249 68 G C 0.791 175.848 174.900 0.262 0.000 0.981 68 G CA 0.958 46.145 45.100 0.145 0.000 0.665 68 G HN 1.944 nan 8.290 nan 0.000 0.528 69 S N -1.005 114.808 115.700 0.189 0.000 2.461 69 S HA 0.311 4.781 4.470 -0.000 0.000 0.228 69 S C 0.572 175.232 174.600 0.100 0.000 1.005 69 S CA 1.043 59.317 58.200 0.122 0.000 0.942 69 S CB 0.428 63.725 63.200 0.162 0.000 0.776 69 S HN 0.628 nan 8.310 nan 0.000 0.514 70 E N 0.329 120.637 120.200 0.181 0.000 2.275 70 E HA 0.543 4.893 4.350 -0.000 0.000 0.270 70 E C -1.448 175.183 176.600 0.051 0.000 0.882 70 E CA -0.462 55.989 56.400 0.085 0.000 0.758 70 E CB 2.149 31.943 29.700 0.157 0.000 1.195 70 E HN 0.264 nan 8.360 nan 0.000 0.419 71 I N 2.754 123.249 120.570 -0.125 0.000 2.404 71 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 71 I C -1.103 174.902 176.117 -0.187 0.000 0.992 71 I CA -0.839 60.380 61.300 -0.135 0.000 1.149 71 I CB 0.990 38.785 38.000 -0.341 0.000 1.315 71 I HN 0.451 nan 8.210 nan 0.000 0.446 72 Y N 4.556 124.924 120.300 0.113 0.000 2.328 72 Y HA 0.416 4.966 4.550 -0.000 0.000 0.336 72 Y C 0.363 176.412 175.900 0.248 0.000 0.960 72 Y CA -0.580 57.589 58.100 0.115 0.000 1.134 72 Y CB 1.100 39.478 38.460 -0.138 0.000 1.166 72 Y HN 0.474 nan 8.280 nan 0.000 0.464 73 H N 3.628 122.820 119.070 0.204 0.000 2.517 73 H HA 0.148 4.704 4.556 -0.000 0.000 0.346 73 H C -1.679 173.696 175.328 0.077 0.000 1.222 73 H CA -2.285 53.860 56.048 0.162 0.000 1.314 73 H CB 1.344 31.197 29.762 0.153 0.000 1.609 73 H HN 0.414 nan 8.280 nan 0.000 0.571 74 P HA -0.144 nan 4.420 nan 0.000 0.218 74 P C 1.255 178.614 177.300 0.098 0.000 1.148 74 P CA 1.937 65.073 63.100 0.060 0.000 0.822 74 P CB 0.117 31.798 31.700 -0.031 0.000 0.784 75 E N -0.201 120.064 120.200 0.108 0.000 2.435 75 E HA 0.361 4.711 4.350 -0.000 0.000 0.195 75 E C 1.054 177.693 176.600 0.064 0.000 1.029 75 E CA 0.859 57.301 56.400 0.069 0.000 0.865 75 E CB -0.626 29.097 29.700 0.038 0.000 0.833 75 E HN 0.372 nan 8.360 nan 0.000 0.510 76 G N -1.158 107.707 108.800 0.108 0.000 2.334 76 G HA2 0.237 4.197 3.960 -0.000 0.000 0.315 76 G HA3 0.237 4.197 3.960 -0.000 0.000 0.315 76 G C -0.969 173.951 174.900 0.034 0.000 1.284 76 G CA -0.466 44.686 45.100 0.087 0.000 0.985 76 G HN 0.857 nan 8.290 nan 0.000 0.504 77 L N 1.080 122.244 121.223 -0.098 0.000 2.540 77 L HA 0.424 4.764 4.340 -0.000 0.000 0.276 77 L C 0.340 177.089 176.870 -0.201 0.000 1.212 77 L CA -0.182 54.428 54.840 -0.382 0.000 0.893 77 L CB 0.715 42.539 42.059 -0.391 0.000 1.138 77 L HN 0.588 nan 8.230 nan 0.000 0.491 78 D N 3.316 123.623 120.400 -0.155 0.000 2.352 78 D HA 0.021 4.661 4.640 -0.000 0.000 0.245 78 D C 0.571 176.842 176.300 -0.049 0.000 1.224 78 D CA -0.067 53.897 54.000 -0.060 0.000 0.879 78 D CB 1.365 42.267 40.800 0.170 0.000 1.057 78 D HN 0.697 nan 8.370 nan 0.000 0.491 79 Q N 2.884 122.658 119.800 -0.044 0.000 2.230 79 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 79 Q C 1.500 177.498 176.000 -0.003 0.000 0.963 79 Q CA 1.471 57.256 55.803 -0.030 0.000 0.866 79 Q CB -0.222 28.511 28.738 -0.008 0.000 0.931 79 Q HN 0.700 nan 8.270 nan 0.000 0.452 80 H N -1.103 117.958 119.070 -0.015 0.000 2.357 80 H HA -0.134 4.422 4.556 -0.000 0.000 0.301 80 H C 1.596 176.918 175.328 -0.010 0.000 1.082 80 H CA 2.027 58.081 56.048 0.011 0.000 1.342 80 H CB -0.525 29.278 29.762 0.068 0.000 1.389 80 H HN 0.479 nan 8.280 nan 0.000 0.511 81 W N 1.258 122.324 121.300 -0.391 0.000 2.381 81 W HA -0.179 4.481 4.660 -0.000 0.000 0.301 81 W C 2.236 178.414 176.519 -0.568 0.000 1.205 81 W CA 1.624 58.612 57.345 -0.595 0.000 1.285 81 W CB -0.335 28.784 29.460 -0.568 0.000 1.133 81 W HN 0.416 nan 8.180 nan 0.000 0.521 82 A N 0.880 123.407 122.820 -0.488 0.000 1.877 82 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 82 A C 1.665 178.926 177.584 -0.538 0.000 1.186 82 A CA 2.172 53.733 52.037 -0.794 0.000 0.620 82 A CB -1.178 17.546 19.000 -0.460 0.000 0.822 82 A HN 0.243 nan 8.150 nan 0.000 0.443 83 D N -1.693 118.535 120.400 -0.287 0.000 2.144 83 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 83 D C 1.685 177.835 176.300 -0.250 0.000 0.984 83 D CA 1.604 55.502 54.000 -0.169 0.000 0.834 83 D CB -0.474 40.272 40.800 -0.091 0.000 0.955 83 D HN 0.605 nan 8.370 nan 0.000 0.465 84 Y N 1.518 121.476 120.300 -0.570 0.000 2.181 84 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 84 Y C 2.119 177.646 175.900 -0.621 0.000 1.146 84 Y CA 1.270 59.005 58.100 -0.608 0.000 1.164 84 Y CB -0.383 37.587 38.460 -0.816 0.000 0.982 84 Y HN -0.082 nan 8.280 nan 0.000 0.515 85 L N -1.116 119.560 121.223 -0.911 0.000 2.240 85 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 85 L C 2.295 178.914 176.870 -0.419 0.000 1.106 85 L CA 1.079 55.354 54.840 -0.943 0.000 0.793 85 L CB -0.552 40.707 42.059 -1.333 0.000 0.927 85 L HN 0.099 nan 8.230 nan 0.000 0.446 86 S N -0.865 114.743 115.700 -0.153 0.000 2.453 86 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 86 S C 0.872 175.509 174.600 0.061 0.000 1.005 86 S CA 0.309 58.633 58.200 0.208 0.000 0.949 86 S CB -0.241 63.118 63.200 0.265 0.000 0.774 86 S HN 0.371 nan 8.310 nan 0.000 0.510 87 E N 1.279 121.395 120.200 -0.140 0.000 2.406 87 E HA -0.083 4.267 4.350 -0.000 0.000 0.258 87 E C 0.013 176.493 176.600 -0.200 0.000 1.043 87 E CA 0.133 56.360 56.400 -0.287 0.000 0.929 87 E CB -0.041 29.424 29.700 -0.392 0.000 0.969 87 E HN 0.355 nan 8.360 nan 0.000 0.462 88 H N 1.282 120.377 119.070 0.042 0.000 3.898 88 H HA -0.249 4.307 4.556 -0.000 0.000 0.171 88 H C -0.319 175.082 175.328 0.122 0.000 0.920 88 H CA 1.268 57.347 56.048 0.051 0.000 1.238 88 H CB -1.733 28.042 29.762 0.021 0.000 0.997 88 H HN 0.664 nan 8.280 nan 0.000 0.380 89 W N 2.453 123.769 121.300 0.027 0.000 2.303 89 W HA 0.349 5.009 4.660 -0.000 0.000 0.318 89 W C -0.254 176.264 176.519 -0.002 0.000 1.362 89 W CA -0.077 57.278 57.345 0.016 0.000 1.234 89 W CB 0.549 30.031 29.460 0.037 0.000 1.248 89 W HN 0.116 nan 8.180 nan 0.000 0.546 90 Q N 5.081 124.536 119.800 -0.576 0.000 2.907 90 Q HA 0.123 4.463 4.340 -0.000 0.000 0.262 90 Q C 1.410 176.923 176.000 -0.812 0.000 0.997 90 Q CA -0.193 55.299 55.803 -0.518 0.000 0.797 90 Q CB 0.705 29.270 28.738 -0.288 0.000 1.228 90 Q HN 0.613 nan 8.270 nan 0.000 0.466 91 R N 1.235 121.181 120.500 -0.924 0.000 2.094 91 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 91 R C 0.445 176.539 176.300 -0.344 0.000 1.137 91 R CA 2.219 57.920 56.100 -0.665 0.000 0.943 91 R CB 0.277 30.420 30.300 -0.262 0.000 0.850 91 R HN 0.550 nan 8.270 nan 0.000 0.433 92 D N 0.326 120.580 120.400 -0.243 0.000 2.116 92 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 92 D C 1.906 178.125 176.300 -0.134 0.000 0.998 92 D CA 1.479 55.390 54.000 -0.148 0.000 0.836 92 D CB -0.212 40.519 40.800 -0.116 0.000 0.951 92 D HN 0.346 nan 8.370 nan 0.000 0.449 93 I N 0.305 120.774 120.570 -0.168 0.000 2.226 93 I HA -0.228 3.941 4.170 -0.000 0.000 0.245 93 I C 2.355 178.398 176.117 -0.123 0.000 1.100 93 I CA 0.660 61.881 61.300 -0.131 0.000 1.374 93 I CB -0.146 37.771 38.000 -0.137 0.000 1.057 93 I HN -0.004 nan 8.210 nan 0.000 0.413 94 L N 0.020 121.127 121.223 -0.194 0.000 2.093 94 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 94 L C 2.671 179.512 176.870 -0.047 0.000 1.085 94 L CA 1.310 56.062 54.840 -0.147 0.000 0.755 94 L CB -0.630 41.274 42.059 -0.258 0.000 0.904 94 L HN 0.360 nan 8.230 nan 0.000 0.435 95 Q N 0.225 120.007 119.800 -0.031 0.000 2.119 95 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 95 Q C 2.317 178.361 176.000 0.074 0.000 0.972 95 Q CA 1.594 57.446 55.803 0.080 0.000 0.847 95 Q CB -0.025 28.743 28.738 0.050 0.000 0.903 95 Q HN 0.513 nan 8.270 nan 0.000 0.433 96 A N 0.859 123.688 122.820 0.015 0.000 1.908 96 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 96 A C 1.966 179.569 177.584 0.032 0.000 1.181 96 A CA 1.402 53.449 52.037 0.016 0.000 0.627 96 A CB -0.639 18.353 19.000 -0.013 0.000 0.818 96 A HN 0.466 nan 8.150 nan 0.000 0.445 97 I N -0.437 120.150 120.570 0.029 0.000 2.163 97 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 97 I C 3.006 179.212 176.117 0.149 0.000 1.081 97 I CA 1.080 62.425 61.300 0.075 0.000 1.353 97 I CB -0.423 37.614 38.000 0.061 0.000 1.054 97 I HN 0.343 nan 8.210 nan 0.000 0.407 98 A N 0.468 123.303 122.820 0.025 0.000 1.940 98 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 98 A C 1.875 179.390 177.584 -0.115 0.000 1.176 98 A CA 2.160 54.086 52.037 -0.185 0.000 0.631 98 A CB -0.673 18.041 19.000 -0.477 0.000 0.814 98 A HN 0.362 nan 8.150 nan 0.000 0.446 99 D N -0.339 120.093 120.400 0.053 0.000 2.263 99 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 99 D C 1.888 178.242 176.300 0.091 0.000 0.971 99 D CA 1.239 55.318 54.000 0.131 0.000 0.867 99 D CB -0.508 40.377 40.800 0.142 0.000 0.929 99 D HN 0.466 nan 8.370 nan 0.000 0.492 100 G N -0.824 108.026 108.800 0.082 0.000 2.650 100 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.214 100 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.214 100 G C 0.238 175.090 174.900 -0.080 0.000 1.136 100 G CA -0.315 44.780 45.100 -0.009 0.000 0.789 100 G HN 0.148 nan 8.290 nan 0.000 0.536 101 F N 1.032 120.925 119.950 -0.097 0.000 2.438 101 F HA 0.229 4.756 4.527 -0.000 0.000 0.360 101 F C 1.571 177.335 175.800 -0.060 0.000 1.118 101 F CA -0.491 57.453 58.000 -0.094 0.000 1.164 101 F CB 1.316 40.228 39.000 -0.147 0.000 1.131 101 F HN 0.166 nan 8.300 nan 0.000 0.527 102 E N 3.239 123.468 120.200 0.049 0.000 2.130 102 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 102 E C 2.003 178.651 176.600 0.081 0.000 0.998 102 E CA 1.346 57.774 56.400 0.047 0.000 0.806 102 E CB 0.120 29.825 29.700 0.008 0.000 0.738 102 E HN 0.767 nan 8.360 nan 0.000 0.459 103 A N 0.554 123.438 122.820 0.107 0.000 2.209 103 A HA 0.104 4.424 4.320 -0.000 0.000 0.212 103 A C 0.885 178.525 177.584 0.094 0.000 1.158 103 A CA 0.240 52.333 52.037 0.093 0.000 0.742 103 A CB -0.071 18.982 19.000 0.088 0.000 0.790 103 A HN 0.175 nan 8.150 nan 0.000 0.472 104 L N -0.306 120.976 121.223 0.098 0.000 2.317 104 L HA 0.513 4.853 4.340 -0.000 0.000 0.281 104 L C -0.438 176.548 176.870 0.193 0.000 1.024 104 L CA -0.694 54.206 54.840 0.100 0.000 0.810 104 L CB 1.835 43.832 42.059 -0.104 0.000 1.240 104 L HN -0.012 nan 8.230 nan 0.000 0.427 105 K N 3.310 123.871 120.400 0.269 0.000 2.345 105 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 105 K C -2.576 174.173 176.600 0.248 0.000 0.934 105 K CA -1.659 54.772 56.287 0.241 0.000 0.801 105 K CB 2.179 34.791 32.500 0.187 0.000 1.137 105 K HN 0.126 nan 8.250 nan 0.000 0.424 106 P HA 0.004 nan 4.420 nan 0.000 0.269 106 P C -0.827 176.344 177.300 -0.215 0.000 1.209 106 P CA -0.198 62.793 63.100 -0.183 0.000 0.776 106 P CB 0.613 32.225 31.700 -0.147 0.000 0.876 107 Q N 0.582 120.158 119.800 -0.373 0.000 2.256 107 Q HA 0.278 4.618 4.340 -0.000 0.000 0.232 107 Q C 0.137 176.015 176.000 -0.204 0.000 0.965 107 Q CA -0.526 55.049 55.803 -0.380 0.000 0.908 107 Q CB 0.565 29.040 28.738 -0.438 0.000 1.209 107 Q HN 0.443 nan 8.270 nan 0.000 0.489 108 S N 2.358 117.986 115.700 -0.120 0.000 2.558 108 S HA -0.062 4.408 4.470 -0.000 0.000 0.287 108 S C -1.697 172.859 174.600 -0.073 0.000 1.321 108 S CA -0.839 57.323 58.200 -0.063 0.000 1.048 108 S CB 0.150 63.338 63.200 -0.019 0.000 0.844 108 S HN 0.497 nan 8.310 nan 0.000 0.512 109 P HA -0.119 nan 4.420 nan 0.000 0.216 109 P C 1.091 178.366 177.300 -0.041 0.000 1.154 109 P CA 1.111 64.177 63.100 -0.056 0.000 0.865 109 P CB 0.019 31.693 31.700 -0.043 0.000 0.789 110 L N -0.851 120.356 121.223 -0.027 0.000 2.549 110 L HA -0.117 4.223 4.340 -0.000 0.000 0.230 110 L C 1.905 178.779 176.870 0.006 0.000 1.162 110 L CA 1.025 55.858 54.840 -0.010 0.000 0.834 110 L CB -0.639 41.416 42.059 -0.006 0.000 0.947 110 L HN 0.017 nan 8.230 nan 0.000 0.452 111 E N -0.560 119.633 120.200 -0.012 0.000 2.447 111 E HA 0.051 4.400 4.350 -0.000 0.000 0.195 111 E C 0.484 177.082 176.600 -0.004 0.000 1.028 111 E CA 0.240 56.638 56.400 -0.003 0.000 0.876 111 E CB 0.295 29.973 29.700 -0.036 0.000 0.885 111 E HN 0.455 nan 8.360 nan 0.000 0.500 112 Q N 1.363 121.149 119.800 -0.022 0.000 2.205 112 Q HA 0.379 4.719 4.340 -0.000 0.000 0.249 112 Q C 0.121 176.126 176.000 0.009 0.000 0.948 112 Q CA -0.522 55.269 55.803 -0.021 0.000 0.895 112 Q CB 1.446 30.148 28.738 -0.061 0.000 1.249 112 Q HN 0.087 nan 8.270 nan 0.000 0.458 113 N N -1.746 116.963 118.700 0.015 0.000 2.927 113 N HA 0.330 5.070 4.740 -0.000 0.000 0.248 113 N C -2.751 172.685 175.510 -0.123 0.000 1.443 113 N CA -1.468 51.579 53.050 -0.005 0.000 0.870 113 N CB 0.767 39.330 38.487 0.127 0.000 1.444 113 N HN -0.040 nan 8.380 nan 0.000 0.519 114 P HA -0.099 nan 4.420 nan 0.000 0.217 114 P C -0.105 176.798 177.300 -0.661 0.000 1.148 114 P CA 1.672 64.303 63.100 -0.781 0.000 0.834 114 P CB 0.025 30.766 31.700 -1.599 0.000 0.783 115 W N -0.820 120.480 121.300 -0.000 0.000 2.926 115 W HA 0.386 5.046 4.660 -0.000 0.000 0.419 115 W C 0.364 176.789 176.519 -0.156 0.000 0.993 115 W CA -0.275 56.902 57.345 -0.280 0.000 2.025 115 W CB 0.088 29.245 29.460 -0.504 0.000 1.152 115 W HN -0.045 nan 8.180 nan 0.000 0.659 116 K N 1.559 122.064 120.400 0.176 0.000 2.581 116 K HA 0.437 4.757 4.320 -0.000 0.000 0.249 116 K C -1.344 175.344 176.600 0.147 0.000 0.966 116 K CA -0.380 56.005 56.287 0.164 0.000 0.811 116 K CB 1.374 33.953 32.500 0.132 0.000 1.223 116 K HN -0.069 nan 8.250 nan 0.000 0.438 117 I N 2.982 123.661 120.570 0.182 0.000 2.411 117 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 117 I C -0.645 175.507 176.117 0.059 0.000 1.012 117 I CA -0.678 60.682 61.300 0.100 0.000 1.119 117 I CB 2.014 40.145 38.000 0.218 0.000 1.261 117 I HN 0.439 nan 8.210 nan 0.000 0.448 118 S N 4.742 120.347 115.700 -0.159 0.000 2.532 118 S HA 0.769 5.239 4.470 -0.000 0.000 0.301 118 S C -1.128 173.215 174.600 -0.428 0.000 1.083 118 S CA -0.574 57.551 58.200 -0.125 0.000 1.025 118 S CB 1.575 64.734 63.200 -0.068 0.000 1.056 118 S HN 0.360 nan 8.310 nan 0.000 0.494 119 Y N -0.014 120.261 120.300 -0.041 0.000 2.638 119 Y HA 0.468 5.017 4.550 -0.000 0.000 0.339 119 Y C -0.073 175.827 175.900 -0.001 0.000 1.084 119 Y CA -0.994 57.073 58.100 -0.056 0.000 1.068 119 Y CB 1.274 39.731 38.460 -0.005 0.000 1.294 119 Y HN 0.662 nan 8.280 nan 0.000 0.480 120 H N 0.850 120.060 119.070 0.235 0.000 2.505 120 H HA 0.449 5.005 4.556 -0.000 0.000 0.338 120 H C -1.294 174.130 175.328 0.159 0.000 1.057 120 H CA -1.041 55.108 56.048 0.169 0.000 1.202 120 H CB 1.966 31.800 29.762 0.121 0.000 1.466 120 H HN 0.394 nan 8.280 nan 0.000 0.499 121 L N 3.506 124.898 121.223 0.281 0.000 2.305 121 L HA 0.122 4.462 4.340 -0.000 0.000 0.281 121 L C 0.175 177.134 176.870 0.148 0.000 1.085 121 L CA -0.336 54.610 54.840 0.175 0.000 0.813 121 L CB 0.663 42.824 42.059 0.170 0.000 1.157 121 L HN 0.620 nan 8.230 nan 0.000 0.436 122 D N 7.180 127.649 120.400 0.114 0.000 2.520 122 D HA -0.007 4.633 4.640 -0.000 0.000 0.243 122 D C -1.619 174.729 176.300 0.081 0.000 1.160 122 D CA -1.003 53.051 54.000 0.090 0.000 0.877 122 D CB 1.411 42.256 40.800 0.075 0.000 1.150 122 D HN 0.479 nan 8.370 nan 0.000 0.494 123 P HA -0.133 nan 4.420 nan 0.000 0.225 123 P C 0.740 178.071 177.300 0.053 0.000 1.148 123 P CA 0.848 63.983 63.100 0.059 0.000 0.779 123 P CB 0.505 32.227 31.700 0.037 0.000 0.780 124 Q N -0.770 119.059 119.800 0.049 0.000 2.408 124 Q HA 0.220 4.560 4.340 -0.000 0.000 0.205 124 Q C 1.176 177.202 176.000 0.044 0.000 0.919 124 Q CA 0.040 55.867 55.803 0.041 0.000 0.932 124 Q CB 0.111 28.870 28.738 0.035 0.000 1.058 124 Q HN 0.198 nan 8.270 nan 0.000 0.517 125 A N 0.483 123.334 122.820 0.052 0.000 2.287 125 A HA 0.233 4.553 4.320 -0.000 0.000 0.273 125 A C -0.103 177.511 177.584 0.051 0.000 1.091 125 A CA -0.449 51.618 52.037 0.050 0.000 0.817 125 A CB 0.564 19.596 19.000 0.053 0.000 1.069 125 A HN 0.355 nan 8.150 nan 0.000 0.492 126 C N 2.322 121.647 119.300 0.043 0.000 2.482 126 C HA 0.463 4.923 4.460 -0.000 0.000 0.378 126 C C -1.106 173.906 174.990 0.036 0.000 1.284 126 C CA -1.454 57.590 59.018 0.042 0.000 1.826 126 C CB -0.285 27.476 27.740 0.034 0.000 2.473 126 C HN 0.689 nan 8.230 nan 0.000 0.562 127 P HA -0.101 nan 4.420 nan 0.000 0.222 127 P C 1.623 178.912 177.300 -0.018 0.000 1.142 127 P CA 1.379 64.510 63.100 0.053 0.000 0.788 127 P CB 0.045 31.856 31.700 0.186 0.000 0.767 128 T N -1.345 113.216 114.554 0.011 0.000 2.977 128 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 128 T C 1.646 176.334 174.700 -0.019 0.000 1.105 128 T CA 0.626 62.730 62.100 0.006 0.000 1.116 128 T CB -0.774 68.109 68.868 0.025 0.000 0.878 128 T HN -0.111 nan 8.240 nan 0.000 0.509 129 V N 0.812 120.709 119.914 -0.028 0.000 2.594 129 V HA -0.096 4.024 4.120 -0.000 0.000 0.253 129 V C 2.050 178.061 176.094 -0.137 0.000 1.069 129 V CA 1.415 63.709 62.300 -0.011 0.000 1.082 129 V CB -0.450 31.393 31.823 0.033 0.000 0.680 129 V HN 0.465 nan 8.190 nan 0.000 0.469 130 I N 0.529 120.951 120.570 -0.247 0.000 2.394 130 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 130 I C 2.132 178.124 176.117 -0.208 0.000 1.136 130 I CA 1.553 62.639 61.300 -0.356 0.000 1.425 130 I CB -0.620 37.018 38.000 -0.603 0.000 1.079 130 I HN 0.349 nan 8.210 nan 0.000 0.425 131 D N 0.105 120.441 120.400 -0.106 0.000 2.123 131 D HA -0.158 4.481 4.640 -0.000 0.000 0.200 131 D C 2.167 178.453 176.300 -0.024 0.000 0.976 131 D CA 1.019 54.997 54.000 -0.037 0.000 0.831 131 D CB -0.221 40.584 40.800 0.008 0.000 0.974 131 D HN 0.468 nan 8.370 nan 0.000 0.469 132 Q N 0.196 119.995 119.800 -0.002 0.000 2.084 132 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 132 Q C 2.324 178.355 176.000 0.053 0.000 0.978 132 Q CA 0.646 56.492 55.803 0.071 0.000 0.844 132 Q CB -0.150 28.688 28.738 0.167 0.000 0.898 132 Q HN 0.172 nan 8.270 nan 0.000 0.426 133 L N 0.725 121.849 121.223 -0.164 0.000 2.012 133 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 133 L C 2.136 178.885 176.870 -0.201 0.000 1.073 133 L CA 2.063 56.629 54.840 -0.457 0.000 0.748 133 L CB -0.862 40.669 42.059 -0.879 0.000 0.891 133 L HN 0.110 nan 8.230 nan 0.000 0.431 134 T N -0.590 113.876 114.554 -0.147 0.000 2.684 134 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 134 T C 1.739 176.428 174.700 -0.019 0.000 1.036 134 T CA 1.775 63.835 62.100 -0.066 0.000 1.148 134 T CB -0.306 68.540 68.868 -0.036 0.000 0.863 134 T HN 0.550 nan 8.240 nan 0.000 0.436 135 E N 0.486 120.685 120.200 -0.001 0.000 2.051 135 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 135 E C 2.268 178.884 176.600 0.027 0.000 0.991 135 E CA 1.042 57.454 56.400 0.021 0.000 0.799 135 E CB -0.218 29.501 29.700 0.031 0.000 0.748 135 E HN 0.450 nan 8.360 nan 0.000 0.449 136 M N 0.366 119.993 119.600 0.045 0.000 2.117 136 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 136 M C 2.102 178.421 176.300 0.032 0.000 1.065 136 M CA 1.341 56.679 55.300 0.063 0.000 1.114 136 M CB 0.046 32.739 32.600 0.155 0.000 1.361 136 M HN 0.188 nan 8.290 nan 0.000 0.408 137 L N -0.413 120.814 121.223 0.007 0.000 2.056 137 L HA -0.204 4.135 4.340 -0.000 0.000 0.207 137 L C 2.525 179.396 176.870 0.001 0.000 1.078 137 L CA 0.842 55.677 54.840 -0.008 0.000 0.749 137 L CB -0.814 41.229 42.059 -0.026 0.000 0.901 137 L HN 0.170 nan 8.230 nan 0.000 0.433 138 K N 0.627 121.033 120.400 0.009 0.000 2.057 138 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 138 K C 1.788 178.394 176.600 0.009 0.000 1.049 138 K CA 1.316 57.612 56.287 0.016 0.000 0.931 138 K CB -0.320 32.192 32.500 0.021 0.000 0.714 138 K HN 0.413 nan 8.250 nan 0.000 0.440 139 E N 0.384 120.590 120.200 0.009 0.000 2.515 139 E HA -0.092 4.258 4.350 -0.000 0.000 0.201 139 E C 1.386 177.984 176.600 -0.003 0.000 1.071 139 E CA 1.060 57.464 56.400 0.006 0.000 0.880 139 E CB -0.092 29.614 29.700 0.010 0.000 0.828 139 E HN 0.448 nan 8.360 nan 0.000 0.540 140 T N -3.599 110.950 114.554 -0.008 0.000 3.055 140 T HA 0.100 4.450 4.350 -0.000 0.000 0.265 140 T C 1.683 176.369 174.700 -0.023 0.000 1.111 140 T CA 0.574 62.662 62.100 -0.020 0.000 1.118 140 T CB 0.300 69.147 68.868 -0.035 0.000 0.909 140 T HN 0.248 nan 8.240 nan 0.000 0.501 141 G N 1.419 110.209 108.800 -0.016 0.000 2.205 141 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.261 141 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.261 141 G C 0.080 174.967 174.900 -0.021 0.000 0.980 141 G CA 0.080 45.167 45.100 -0.020 0.000 0.632 141 G HN 0.666 nan 8.290 nan 0.000 0.533 142 I N 3.378 123.938 120.570 -0.017 0.000 2.471 142 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 142 I C -1.432 174.717 176.117 0.052 0.000 1.079 142 I CA -1.937 59.362 61.300 -0.002 0.000 1.398 142 I CB 0.983 38.946 38.000 -0.063 0.000 1.403 142 I HN -0.064 nan 8.210 nan 0.000 0.530 143 P HA 0.040 nan 4.420 nan 0.000 0.263 143 P C -0.592 176.841 177.300 0.221 0.000 1.276 143 P CA 0.386 63.553 63.100 0.112 0.000 0.986 143 P CB 0.802 32.551 31.700 0.083 0.000 1.105 144 V N 4.302 124.327 119.914 0.184 0.000 3.040 144 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 144 V C -1.010 175.171 176.094 0.146 0.000 1.115 144 V CA -0.691 61.768 62.300 0.265 0.000 0.998 144 V CB 2.740 34.714 31.823 0.251 0.000 1.042 144 V HN 0.585 nan 8.190 nan 0.000 0.433 145 Q N 2.945 122.831 119.800 0.143 0.000 2.421 145 Q HA 0.800 5.140 4.340 -0.000 0.000 0.280 145 Q C -2.140 173.918 176.000 0.097 0.000 1.085 145 Q CA -0.900 54.956 55.803 0.089 0.000 0.807 145 Q CB 2.472 31.245 28.738 0.058 0.000 1.405 145 Q HN 0.462 nan 8.270 nan 0.000 0.419 146 V N 2.651 122.609 119.914 0.074 0.000 2.384 146 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 146 V C -0.809 175.345 176.094 0.100 0.000 1.020 146 V CA -0.655 61.688 62.300 0.073 0.000 0.850 146 V CB 1.229 33.063 31.823 0.019 0.000 0.987 146 V HN 0.658 nan 8.190 nan 0.000 0.436 147 I N 5.589 126.234 120.570 0.126 0.000 2.339 147 I HA 0.417 4.586 4.170 -0.000 0.000 0.290 147 I C -0.493 175.773 176.117 0.249 0.000 0.994 147 I CA -0.145 61.246 61.300 0.152 0.000 1.191 147 I CB 1.092 39.161 38.000 0.115 0.000 1.343 147 I HN 0.541 nan 8.210 nan 0.000 0.458 148 F N 6.620 126.604 119.950 0.058 0.000 2.467 148 F HA 0.722 5.249 4.527 -0.000 0.000 0.336 148 F C -0.182 175.659 175.800 0.068 0.000 1.123 148 F CA -0.337 57.702 58.000 0.064 0.000 0.964 148 F CB 1.095 40.129 39.000 0.058 0.000 1.136 148 F HN 0.563 nan 8.300 nan 0.000 0.447 149 S N 2.338 117.966 115.700 -0.120 0.000 2.556 149 S HA 0.464 4.934 4.470 -0.000 0.000 0.271 149 S C -0.234 174.217 174.600 -0.248 0.000 1.135 149 S CA -0.306 57.768 58.200 -0.209 0.000 0.858 149 S CB 1.665 64.847 63.200 -0.029 0.000 1.114 149 S HN 0.886 nan 8.310 nan 0.000 0.468 150 S N 0.540 116.110 115.700 -0.217 0.000 3.380 150 S HA -0.145 4.325 4.470 -0.000 0.000 0.300 150 S C 1.371 175.857 174.600 -0.190 0.000 1.255 150 S CA 1.547 59.660 58.200 -0.145 0.000 0.963 150 S CB -1.894 61.273 63.200 -0.054 0.000 1.106 150 S HN 2.607 nan 8.310 nan 0.000 0.629 151 G N 1.307 109.847 108.800 -0.434 0.000 2.166 151 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.260 151 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.260 151 G C 0.391 175.303 174.900 0.020 0.000 0.986 151 G CA 1.553 46.443 45.100 -0.349 0.000 0.683 151 G HN 1.187 nan 8.290 nan 0.000 0.527 152 K N -1.858 118.591 120.400 0.082 0.000 2.611 152 K HA 0.192 4.512 4.320 -0.000 0.000 0.209 152 K C -0.611 176.209 176.600 0.367 0.000 1.658 152 K CA -0.081 56.368 56.287 0.271 0.000 1.080 152 K CB 0.628 33.187 32.500 0.099 0.000 1.430 152 K HN 0.096 nan 8.250 nan 0.000 0.596 153 D N 2.285 122.874 120.400 0.314 0.000 2.249 153 D HA 0.271 4.910 4.640 -0.000 0.000 0.246 153 D C -0.822 175.713 176.300 0.391 0.000 1.114 153 D CA -0.229 53.976 54.000 0.342 0.000 0.854 153 D CB 2.289 43.230 40.800 0.234 0.000 1.132 153 D HN -0.053 nan 8.370 nan 0.000 0.461 154 V N 2.690 122.796 119.914 0.321 0.000 2.444 154 V HA 0.300 4.420 4.120 -0.000 0.000 0.294 154 V C -0.531 175.699 176.094 0.227 0.000 1.022 154 V CA -0.825 61.633 62.300 0.263 0.000 0.850 154 V CB 1.927 33.847 31.823 0.161 0.000 0.992 154 V HN 0.378 nan 8.190 nan 0.000 0.426 155 D N 4.272 124.788 120.400 0.192 0.000 2.505 155 D HA 0.659 5.299 4.640 -0.000 0.000 0.249 155 D C -1.031 175.373 176.300 0.174 0.000 1.082 155 D CA -0.429 53.673 54.000 0.171 0.000 0.839 155 D CB 2.198 43.080 40.800 0.136 0.000 1.317 155 D HN 0.233 nan 8.370 nan 0.000 0.497 156 L N 2.839 124.191 121.223 0.216 0.000 2.280 156 L HA 0.540 4.880 4.340 -0.000 0.000 0.287 156 L C -0.912 176.146 176.870 0.313 0.000 1.023 156 L CA -0.256 54.742 54.840 0.263 0.000 0.819 156 L CB 0.762 42.999 42.059 0.298 0.000 1.212 156 L HN 0.333 nan 8.230 nan 0.000 0.420 157 L N 4.215 125.569 121.223 0.218 0.000 2.350 157 L HA 0.666 5.006 4.340 -0.000 0.000 0.260 157 L C -2.392 174.342 176.870 -0.227 0.000 1.015 157 L CA -2.126 52.675 54.840 -0.065 0.000 0.821 157 L CB 2.269 44.291 42.059 -0.062 0.000 1.370 157 L HN 0.303 nan 8.230 nan 0.000 0.416 158 P HA 0.033 nan 4.420 nan 0.000 0.269 158 P C -0.114 177.075 177.300 -0.185 0.000 1.209 158 P CA -0.094 62.701 63.100 -0.508 0.000 0.776 158 P CB 0.608 31.851 31.700 -0.762 0.000 0.876 159 Q N 1.817 121.590 119.800 -0.045 0.000 2.297 159 Q HA -0.204 4.136 4.340 -0.000 0.000 0.208 159 Q C 1.427 177.378 176.000 -0.081 0.000 0.981 159 Q CA 1.483 57.268 55.803 -0.030 0.000 0.876 159 Q CB -0.032 28.709 28.738 0.005 0.000 0.921 159 Q HN 0.315 nan 8.270 nan 0.000 0.446 160 R N -0.757 119.620 120.500 -0.206 0.000 2.275 160 R HA 0.131 4.471 4.340 -0.000 0.000 0.199 160 R C 0.552 176.754 176.300 -0.164 0.000 0.989 160 R CA -0.139 55.812 56.100 -0.248 0.000 1.016 160 R CB 0.436 30.350 30.300 -0.642 0.000 0.918 160 R HN -0.010 nan 8.270 nan 0.000 0.473 161 S N 0.254 115.850 115.700 -0.172 0.000 2.713 161 S HA 0.372 4.841 4.470 -0.000 0.000 0.277 161 S C -0.322 174.315 174.600 0.062 0.000 1.168 161 S CA -0.503 57.697 58.200 -0.000 0.000 0.994 161 S CB 0.827 63.967 63.200 -0.100 0.000 1.054 161 S HN 0.231 nan 8.310 nan 0.000 0.555 162 N N -0.475 118.279 118.700 0.090 0.000 5.813 162 N HA -0.030 4.709 4.740 -0.000 0.000 0.191 162 N C -0.638 174.894 175.510 0.037 0.000 1.064 162 N CA -0.472 52.605 53.050 0.044 0.000 0.740 162 N CB 0.033 38.534 38.487 0.024 0.000 1.686 162 N HN 0.420 nan 8.380 nan 0.000 0.534 163 K N 0.314 120.715 120.400 0.002 0.000 2.296 163 K HA 0.053 4.372 4.320 -0.000 0.000 0.200 163 K C 1.664 178.229 176.600 -0.059 0.000 1.048 163 K CA 1.233 57.504 56.287 -0.027 0.000 0.966 163 K CB -0.052 32.418 32.500 -0.050 0.000 0.754 163 K HN 0.577 nan 8.250 nan 0.000 0.466 164 G N 1.321 110.091 108.800 -0.050 0.000 2.404 164 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.213 164 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.213 164 G C 1.141 176.041 174.900 -0.001 0.000 1.189 164 G CA 0.545 45.614 45.100 -0.052 0.000 0.796 164 G HN 0.285 nan 8.290 nan 0.000 0.532 165 N N 0.817 119.555 118.700 0.063 0.000 2.166 165 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 165 N C 2.479 178.070 175.510 0.136 0.000 1.019 165 N CA 0.814 53.959 53.050 0.158 0.000 0.856 165 N CB -0.113 38.523 38.487 0.248 0.000 0.993 165 N HN 0.341 nan 8.380 nan 0.000 0.426 166 A N 0.320 123.157 122.820 0.028 0.000 1.933 166 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 166 A C 2.280 179.698 177.584 -0.277 0.000 1.175 166 A CA 1.537 53.371 52.037 -0.337 0.000 0.628 166 A CB -0.799 18.047 19.000 -0.257 0.000 0.814 166 A HN 0.190 nan 8.150 nan 0.000 0.444 167 T N -0.013 114.448 114.554 -0.154 0.000 2.777 167 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 167 T C 2.060 176.680 174.700 -0.134 0.000 1.040 167 T CA 1.691 63.697 62.100 -0.157 0.000 1.141 167 T CB -0.226 68.568 68.868 -0.125 0.000 0.868 167 T HN 0.635 nan 8.240 nan 0.000 0.444 168 Q N -0.456 119.306 119.800 -0.062 0.000 2.119 168 Q HA -0.116 4.223 4.340 -0.000 0.000 0.201 168 Q C 2.022 177.998 176.000 -0.040 0.000 0.972 168 Q CA 1.346 57.130 55.803 -0.032 0.000 0.847 168 Q CB -0.284 28.472 28.738 0.030 0.000 0.903 168 Q HN 0.632 nan 8.270 nan 0.000 0.433 169 Y N 1.158 121.343 120.300 -0.192 0.000 2.145 169 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 169 Y C 1.964 177.688 175.900 -0.294 0.000 1.145 169 Y CA 1.164 59.119 58.100 -0.242 0.000 1.148 169 Y CB -0.244 37.945 38.460 -0.452 0.000 0.981 169 Y HN 0.100 nan 8.280 nan 0.000 0.507 170 L N 0.779 121.751 121.223 -0.419 0.000 2.046 170 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 170 L C 2.253 178.865 176.870 -0.429 0.000 1.077 170 L CA 1.834 56.334 54.840 -0.566 0.000 0.747 170 L CB -0.920 40.808 42.059 -0.552 0.000 0.896 170 L HN 0.345 nan 8.230 nan 0.000 0.432 171 Q N -1.006 118.617 119.800 -0.295 0.000 2.061 171 Q HA -0.296 4.044 4.340 -0.000 0.000 0.204 171 Q C 2.343 178.214 176.000 -0.214 0.000 0.984 171 Q CA 2.469 58.139 55.803 -0.223 0.000 0.846 171 Q CB -0.413 28.240 28.738 -0.141 0.000 0.902 171 Q HN 0.794 nan 8.270 nan 0.000 0.421 172 Q N 0.552 120.230 119.800 -0.203 0.000 2.084 172 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 172 Q C 1.615 177.473 176.000 -0.236 0.000 0.978 172 Q CA 2.077 57.771 55.803 -0.180 0.000 0.844 172 Q CB -1.143 27.511 28.738 -0.140 0.000 0.898 172 Q HN 0.624 nan 8.270 nan 0.000 0.426 173 H N -0.138 118.660 119.070 -0.453 0.000 2.387 173 H HA 0.068 4.624 4.556 -0.000 0.000 0.299 173 H C 1.642 176.748 175.328 -0.371 0.000 1.099 173 H CA 1.823 57.588 56.048 -0.471 0.000 1.315 173 H CB -0.010 29.342 29.762 -0.684 0.000 1.380 173 H HN 0.437 nan 8.280 nan 0.000 0.513 174 L N -0.594 120.385 121.223 -0.407 0.000 2.607 174 L HA 0.303 4.643 4.340 -0.000 0.000 0.228 174 L C 1.128 177.835 176.870 -0.271 0.000 1.123 174 L CA 0.285 54.864 54.840 -0.436 0.000 0.890 174 L CB 0.095 41.786 42.059 -0.614 0.000 1.103 174 L HN 0.414 nan 8.230 nan 0.000 0.468 175 A N 0.306 122.994 122.820 -0.219 0.000 2.791 175 A HA -0.199 4.121 4.320 -0.000 0.000 0.292 175 A C 0.323 177.854 177.584 -0.088 0.000 1.487 175 A CA 0.851 52.807 52.037 -0.134 0.000 0.760 175 A CB -1.640 17.294 19.000 -0.110 0.000 1.031 175 A HN 0.258 nan 8.150 nan 0.000 0.503 176 M N 0.655 120.193 119.600 -0.103 0.000 2.336 176 M HA 0.420 4.900 4.480 -0.000 0.000 0.342 176 M C 0.346 176.620 176.300 -0.045 0.000 1.128 176 M CA -0.367 54.901 55.300 -0.053 0.000 1.016 176 M CB 1.325 33.887 32.600 -0.063 0.000 1.665 176 M HN 0.402 nan 8.290 nan 0.000 0.445 177 E N 2.923 123.117 120.200 -0.011 0.000 2.318 177 E HA 0.264 4.614 4.350 -0.000 0.000 0.265 177 E C -1.763 174.839 176.600 0.003 0.000 1.069 177 E CA -1.748 54.651 56.400 -0.002 0.000 0.893 177 E CB 0.418 30.129 29.700 0.019 0.000 1.076 177 E HN 0.324 nan 8.360 nan 0.000 0.414 178 P HA -0.163 nan 4.420 nan 0.000 0.216 178 P C 1.318 178.640 177.300 0.035 0.000 1.150 178 P CA 1.714 64.820 63.100 0.009 0.000 0.837 178 P CB 0.164 31.874 31.700 0.017 0.000 0.786 179 S N -1.039 114.695 115.700 0.057 0.000 2.469 179 S HA -0.180 4.290 4.470 -0.000 0.000 0.238 179 S C 1.651 176.376 174.600 0.208 0.000 0.998 179 S CA 0.997 59.257 58.200 0.101 0.000 0.957 179 S CB -1.030 62.216 63.200 0.077 0.000 0.764 179 S HN 0.286 nan 8.310 nan 0.000 0.514 180 Q N 0.667 120.549 119.800 0.137 0.000 2.247 180 Q HA 0.233 4.573 4.340 -0.000 0.000 0.204 180 Q C -0.428 175.516 176.000 -0.094 0.000 0.872 180 Q CA 0.108 55.984 55.803 0.123 0.000 0.951 180 Q CB 0.727 29.508 28.738 0.072 0.000 1.099 180 Q HN 0.423 nan 8.270 nan 0.000 0.501 181 T N 1.102 115.610 114.554 -0.078 0.000 2.855 181 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 181 T C -1.195 173.379 174.700 -0.209 0.000 1.007 181 T CA -0.513 61.486 62.100 -0.169 0.000 1.009 181 T CB 1.538 70.350 68.868 -0.094 0.000 0.983 181 T HN -0.020 nan 8.240 nan 0.000 0.455 182 L N 4.693 125.758 121.223 -0.264 0.000 2.372 182 L HA 0.694 5.034 4.340 -0.000 0.000 0.274 182 L C -0.702 176.126 176.870 -0.070 0.000 0.988 182 L CA -0.826 53.917 54.840 -0.162 0.000 0.833 182 L CB 1.324 43.270 42.059 -0.188 0.000 1.236 182 L HN 0.533 nan 8.230 nan 0.000 0.410 183 V N 1.742 121.627 119.914 -0.048 0.000 2.532 183 V HA 0.766 4.886 4.120 -0.000 0.000 0.295 183 V C -0.377 175.706 176.094 -0.018 0.000 1.041 183 V CA -0.545 61.694 62.300 -0.101 0.000 0.926 183 V CB 1.149 32.807 31.823 -0.275 0.000 0.992 183 V HN 0.868 nan 8.190 nan 0.000 0.457 184 C N 3.767 123.079 119.300 0.019 0.000 2.441 184 C HA 1.016 5.475 4.460 -0.000 0.000 0.318 184 C C 0.702 175.771 174.990 0.132 0.000 1.222 184 C CA 0.081 59.193 59.018 0.157 0.000 1.474 184 C CB 0.369 28.236 27.740 0.211 0.000 2.125 184 C HN 1.458 nan 8.230 nan 0.000 0.479 185 G N 1.422 110.394 108.800 0.287 0.000 2.682 185 G HA2 0.699 4.658 3.960 -0.000 0.000 0.290 185 G HA3 0.699 4.658 3.960 -0.000 0.000 0.290 185 G C -0.538 174.506 174.900 0.240 0.000 1.425 185 G CA -0.109 45.144 45.100 0.254 0.000 0.807 185 G HN 0.639 nan 8.290 nan 0.000 0.482 186 D N -2.352 118.139 120.400 0.151 0.000 2.460 186 D HA 0.152 4.792 4.640 -0.000 0.000 0.263 186 D C 0.682 177.007 176.300 0.042 0.000 1.209 186 D CA 0.884 54.924 54.000 0.065 0.000 0.818 186 D CB 0.528 41.343 40.800 0.025 0.000 1.239 186 D HN 0.743 nan 8.370 nan 0.000 0.530 187 S N -1.680 114.059 115.700 0.065 0.000 2.790 187 S HA 0.536 5.006 4.470 -0.000 0.000 0.292 187 S C 1.407 176.023 174.600 0.026 0.000 1.197 187 S CA -0.146 58.071 58.200 0.028 0.000 0.851 187 S CB 0.814 64.020 63.200 0.011 0.000 1.217 187 S HN -0.049 nan 8.310 nan 0.000 0.526 188 G N 1.669 110.467 108.800 -0.002 0.000 2.475 188 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 188 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 188 G C 1.028 175.934 174.900 0.010 0.000 1.125 188 G CA 1.273 46.374 45.100 0.001 0.000 0.755 188 G HN 0.973 nan 8.290 nan 0.000 0.565 189 N N 0.298 119.013 118.700 0.024 0.000 2.449 189 N HA 0.029 4.769 4.740 -0.000 0.000 0.191 189 N C 0.557 176.069 175.510 0.003 0.000 1.161 189 N CA 0.652 53.719 53.050 0.028 0.000 0.863 189 N CB 0.096 38.614 38.487 0.051 0.000 0.980 189 N HN 0.189 nan 8.380 nan 0.000 0.458 190 D N -0.111 120.289 120.400 -0.000 0.000 2.441 190 D HA 0.208 4.847 4.640 -0.000 0.000 0.210 190 D C 1.671 177.923 176.300 -0.081 0.000 1.102 190 D CA -0.185 53.798 54.000 -0.027 0.000 0.840 190 D CB 0.582 41.435 40.800 0.089 0.000 0.990 190 D HN 0.258 nan 8.370 nan 0.000 0.505 191 I N 1.494 121.991 120.570 -0.123 0.000 2.264 191 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 191 I C 2.518 178.415 176.117 -0.367 0.000 1.111 191 I CA 1.433 62.502 61.300 -0.386 0.000 1.382 191 I CB -0.267 37.441 38.000 -0.488 0.000 1.060 191 I HN 0.028 nan 8.210 nan 0.000 0.418 192 G N 0.877 109.551 108.800 -0.210 0.000 2.450 192 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 192 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 192 G C 1.691 176.486 174.900 -0.176 0.000 1.130 192 G CA 0.503 45.514 45.100 -0.149 0.000 0.760 192 G HN 0.292 nan 8.290 nan 0.000 0.557 193 L N -0.853 120.200 121.223 -0.283 0.000 2.017 193 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 193 L C 2.560 179.187 176.870 -0.406 0.000 1.073 193 L CA 0.917 55.521 54.840 -0.393 0.000 0.745 193 L CB -0.410 41.278 42.059 -0.619 0.000 0.894 193 L HN 0.192 nan 8.230 nan 0.000 0.432 194 F N -0.140 119.693 119.950 -0.196 0.000 2.604 194 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 194 F C 2.273 178.114 175.800 0.069 0.000 1.131 194 F CA 0.505 58.423 58.000 -0.135 0.000 1.457 194 F CB -0.277 38.357 39.000 -0.609 0.000 1.095 194 F HN 0.101 nan 8.300 nan 0.000 0.574 195 E N -0.064 120.174 120.200 0.064 0.000 2.358 195 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 195 E C 1.239 177.943 176.600 0.174 0.000 1.010 195 E CA 0.717 57.224 56.400 0.179 0.000 0.856 195 E CB -0.104 29.623 29.700 0.044 0.000 0.795 195 E HN 0.341 nan 8.360 nan 0.000 0.504 196 T N -1.750 112.872 114.554 0.114 0.000 2.788 196 T HA 0.134 4.484 4.350 -0.000 0.000 0.287 196 T C 0.991 175.773 174.700 0.137 0.000 1.007 196 T CA -0.608 61.545 62.100 0.088 0.000 1.005 196 T CB 1.561 70.440 68.868 0.019 0.000 1.012 196 T HN -0.226 nan 8.240 nan 0.000 0.530 197 S N 0.444 116.199 115.700 0.092 0.000 2.671 197 S HA 0.423 4.893 4.470 -0.000 0.000 0.220 197 S C 1.020 175.652 174.600 0.054 0.000 0.951 197 S CA -0.326 57.924 58.200 0.084 0.000 0.932 197 S CB -0.688 62.551 63.200 0.064 0.000 0.777 197 S HN 1.000 nan 8.310 nan 0.000 0.508 198 A N 2.192 125.040 122.820 0.045 0.000 2.313 198 A HA 0.507 4.827 4.320 -0.000 0.000 0.261 198 A C 0.549 178.139 177.584 0.011 0.000 1.090 198 A CA -0.529 51.514 52.037 0.009 0.000 0.807 198 A CB 0.382 19.365 19.000 -0.028 0.000 1.055 198 A HN 0.208 nan 8.150 nan 0.000 0.492 199 R N -0.169 120.287 120.500 -0.073 0.000 2.594 199 R HA 0.471 4.811 4.340 -0.000 0.000 0.272 199 R C 0.331 176.592 176.300 -0.066 0.000 1.074 199 R CA 0.526 56.469 56.100 -0.263 0.000 1.105 199 R CB 0.348 30.186 30.300 -0.769 0.000 1.008 199 R HN 0.912 nan 8.270 nan 0.000 0.472 200 G N -0.614 108.312 108.800 0.210 0.000 2.659 200 G HA2 0.487 4.446 3.960 -0.000 0.000 0.296 200 G HA3 0.487 4.446 3.960 -0.000 0.000 0.296 200 G C -1.644 173.709 174.900 0.753 0.000 1.369 200 G CA -0.460 44.951 45.100 0.520 0.000 0.937 200 G HN 0.401 nan 8.290 nan 0.000 0.485 201 V N 2.001 122.338 119.914 0.706 0.000 2.577 201 V HA 0.665 4.785 4.120 -0.000 0.000 0.303 201 V C -0.876 175.480 176.094 0.436 0.000 1.042 201 V CA -0.931 61.712 62.300 0.572 0.000 0.872 201 V CB 1.305 33.440 31.823 0.520 0.000 0.998 201 V HN 0.622 nan 8.190 nan 0.000 0.423 202 I N 7.609 128.256 120.570 0.128 0.000 2.312 202 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 202 I C 0.303 176.373 176.117 -0.078 0.000 1.008 202 I CA -0.881 60.382 61.300 -0.062 0.000 1.226 202 I CB 1.817 39.591 38.000 -0.377 0.000 1.371 202 I HN 0.650 nan 8.210 nan 0.000 0.468 203 V N 3.667 123.569 119.914 -0.019 0.000 2.999 203 V HA 0.120 4.239 4.120 -0.000 0.000 0.307 203 V C 1.534 177.549 176.094 -0.133 0.000 1.084 203 V CA -0.428 61.832 62.300 -0.067 0.000 1.155 203 V CB 0.667 32.445 31.823 -0.074 0.000 0.975 203 V HN 0.892 nan 8.190 nan 0.000 0.490 204 R N 3.370 123.786 120.500 -0.139 0.000 2.105 204 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 204 R C 1.653 177.872 176.300 -0.135 0.000 1.135 204 R CA 2.232 58.248 56.100 -0.140 0.000 0.967 204 R CB -0.768 29.467 30.300 -0.108 0.000 0.861 204 R HN 1.009 nan 8.270 nan 0.000 0.442 205 N N 0.212 118.809 118.700 -0.172 0.000 2.416 205 N HA 0.053 4.793 4.740 -0.000 0.000 0.215 205 N C -0.510 174.925 175.510 -0.125 0.000 1.208 205 N CA 0.520 53.473 53.050 -0.162 0.000 0.834 205 N CB -0.049 38.274 38.487 -0.274 0.000 1.072 205 N HN 0.243 nan 8.380 nan 0.000 0.472 206 A N 0.682 123.438 122.820 -0.108 0.000 2.466 206 A HA 0.083 4.403 4.320 -0.000 0.000 0.238 206 A C 0.693 178.247 177.584 -0.049 0.000 1.074 206 A CA -0.179 51.814 52.037 -0.073 0.000 0.774 206 A CB 0.420 19.369 19.000 -0.085 0.000 1.015 206 A HN 0.293 nan 8.150 nan 0.000 0.498 207 Q N 0.870 120.651 119.800 -0.031 0.000 2.417 207 Q HA 0.139 4.478 4.340 -0.000 0.000 0.241 207 Q C -1.573 174.421 176.000 -0.011 0.000 1.008 207 Q CA -1.646 54.141 55.803 -0.027 0.000 0.901 207 Q CB -0.137 28.580 28.738 -0.036 0.000 1.259 207 Q HN 0.450 nan 8.270 nan 0.000 0.489 208 P HA -0.217 nan 4.420 nan 0.000 0.215 208 P C 0.533 177.874 177.300 0.069 0.000 1.157 208 P CA 1.641 64.751 63.100 0.016 0.000 0.874 208 P CB 0.335 32.028 31.700 -0.012 0.000 0.790 209 E N -0.764 119.459 120.200 0.040 0.000 2.118 209 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 209 E C 1.871 178.592 176.600 0.201 0.000 0.992 209 E CA 0.796 57.265 56.400 0.115 0.000 0.804 209 E CB -1.343 28.370 29.700 0.022 0.000 0.741 209 E HN 0.159 nan 8.360 nan 0.000 0.458 210 L N 0.363 121.657 121.223 0.120 0.000 2.072 210 L HA -0.018 4.321 4.340 -0.000 0.000 0.205 210 L C 1.910 178.890 176.870 0.184 0.000 1.079 210 L CA 1.488 56.403 54.840 0.124 0.000 0.752 210 L CB -0.338 41.731 42.059 0.016 0.000 0.906 210 L HN 0.148 nan 8.230 nan 0.000 0.436 211 L N -1.167 120.132 121.223 0.127 0.000 2.046 211 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 211 L C 2.624 179.636 176.870 0.237 0.000 1.077 211 L CA 1.515 56.435 54.840 0.132 0.000 0.747 211 L CB -0.847 41.250 42.059 0.064 0.000 0.896 211 L HN 0.419 nan 8.230 nan 0.000 0.432 212 H N -1.092 118.069 119.070 0.152 0.000 2.387 212 H HA -0.259 4.297 4.556 -0.000 0.000 0.299 212 H C 1.932 177.379 175.328 0.197 0.000 1.090 212 H CA 1.799 57.933 56.048 0.144 0.000 1.332 212 H CB -0.211 29.627 29.762 0.127 0.000 1.386 212 H HN 0.388 nan 8.280 nan 0.000 0.516 213 W N 0.087 121.440 121.300 0.088 0.000 2.355 213 W HA -0.263 4.397 4.660 -0.000 0.000 0.309 213 W C 2.071 178.651 176.519 0.102 0.000 1.206 213 W CA 1.982 59.393 57.345 0.111 0.000 1.284 213 W CB -0.902 28.619 29.460 0.101 0.000 1.145 213 W HN 0.280 nan 8.180 nan 0.000 0.502 214 Y N 1.682 122.084 120.300 0.171 0.000 2.165 214 Y HA -0.302 4.247 4.550 -0.000 0.000 0.286 214 Y C 1.948 177.742 175.900 -0.178 0.000 1.155 214 Y CA 2.630 60.719 58.100 -0.018 0.000 1.164 214 Y CB -0.699 37.768 38.460 0.012 0.000 0.978 214 Y HN -0.061 nan 8.280 nan 0.000 0.513 215 D N -0.451 119.878 120.400 -0.119 0.000 2.149 215 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 215 D C 2.017 178.074 176.300 -0.405 0.000 0.990 215 D CA 1.869 55.731 54.000 -0.230 0.000 0.839 215 D CB -0.085 40.648 40.800 -0.111 0.000 0.948 215 D HN 0.571 nan 8.370 nan 0.000 0.460 216 Q N -1.574 117.914 119.800 -0.520 0.000 2.226 216 Q HA 0.015 4.355 4.340 -0.000 0.000 0.199 216 Q C 1.115 176.552 176.000 -0.939 0.000 0.945 216 Q CA 0.672 56.049 55.803 -0.710 0.000 0.861 216 Q CB 0.138 28.421 28.738 -0.759 0.000 0.953 216 Q HN 0.433 nan 8.270 nan 0.000 0.490 217 W N 0.557 121.334 121.300 -0.871 0.000 3.008 217 W HA 0.340 5.000 4.660 -0.000 0.000 0.355 217 W C 0.782 176.888 176.519 -0.689 0.000 1.095 217 W CA -0.416 56.411 57.345 -0.863 0.000 1.738 217 W CB 0.199 28.889 29.460 -1.282 0.000 1.091 217 W HN -0.057 nan 8.180 nan 0.000 0.574 218 G N 1.677 110.133 108.800 -0.574 0.000 2.321 218 G HA2 0.190 4.150 3.960 -0.000 0.000 0.237 218 G HA3 0.190 4.150 3.960 -0.000 0.000 0.237 218 G C -0.506 174.370 174.900 -0.039 0.000 1.282 218 G CA 0.488 45.365 45.100 -0.371 0.000 0.886 218 G HN -0.046 nan 8.290 nan 0.000 0.528 219 D N -0.251 120.369 120.400 0.368 0.000 2.781 219 D HA 0.350 4.989 4.640 -0.000 0.000 0.295 219 D C 1.758 178.131 176.300 0.122 0.000 1.143 219 D CA -0.504 53.578 54.000 0.137 0.000 1.076 219 D CB 1.333 42.198 40.800 0.108 0.000 1.444 219 D HN 0.184 nan 8.370 nan 0.000 0.567 220 S N -0.419 115.330 115.700 0.081 0.000 2.387 220 S HA -0.223 4.247 4.470 -0.000 0.000 0.230 220 S C 1.613 176.329 174.600 0.193 0.000 1.035 220 S CA 1.535 59.811 58.200 0.127 0.000 1.014 220 S CB -0.299 62.956 63.200 0.092 0.000 0.836 220 S HN 0.482 nan 8.310 nan 0.000 0.466 221 R N 1.123 121.664 120.500 0.068 0.000 2.307 221 R HA 0.085 4.425 4.340 -0.000 0.000 0.199 221 R C -0.323 176.138 176.300 0.269 0.000 1.000 221 R CA 0.527 56.698 56.100 0.119 0.000 1.023 221 R CB -0.451 29.810 30.300 -0.066 0.000 0.908 221 R HN 0.452 nan 8.270 nan 0.000 0.473 222 H N -0.021 119.362 119.070 0.521 0.000 2.488 222 H HA 0.183 4.738 4.556 -0.000 0.000 0.322 222 H C -1.679 174.013 175.328 0.606 0.000 1.078 222 H CA -0.944 55.465 56.048 0.601 0.000 1.260 222 H CB 1.060 31.179 29.762 0.595 0.000 1.425 222 H HN 0.055 nan 8.280 nan 0.000 0.471 223 Y N 2.806 123.425 120.300 0.532 0.000 2.328 223 Y HA 0.313 4.863 4.550 -0.000 0.000 0.337 223 Y C -0.371 175.523 175.900 -0.009 0.000 0.966 223 Y CA -1.482 56.717 58.100 0.166 0.000 1.136 223 Y CB 0.821 39.264 38.460 -0.029 0.000 1.170 223 Y HN 0.527 nan 8.280 nan 0.000 0.470 224 R N 4.898 124.956 120.500 -0.738 0.000 2.235 224 R HA 0.623 4.963 4.340 -0.000 0.000 0.338 224 R C -0.682 175.005 176.300 -1.021 0.000 1.087 224 R CA -0.052 55.571 56.100 -0.795 0.000 0.948 224 R CB -0.291 29.581 30.300 -0.715 0.000 1.099 224 R HN 0.761 nan 8.270 nan 0.000 0.483 225 A N 3.242 125.626 122.820 -0.728 0.000 2.386 225 A HA 0.107 4.427 4.320 -0.000 0.000 0.248 225 A C 0.457 177.873 177.584 -0.281 0.000 1.082 225 A CA -0.145 51.610 52.037 -0.471 0.000 0.789 225 A CB 0.515 19.469 19.000 -0.077 0.000 1.025 225 A HN 0.930 nan 8.150 nan 0.000 0.490 226 Q N 0.438 120.146 119.800 -0.153 0.000 2.250 226 Q HA 0.045 4.385 4.340 -0.000 0.000 0.200 226 Q C 0.383 176.351 176.000 -0.054 0.000 0.941 226 Q CA 0.590 56.335 55.803 -0.097 0.000 0.872 226 Q CB 0.133 28.841 28.738 -0.050 0.000 0.965 226 Q HN 0.742 nan 8.270 nan 0.000 0.480 227 S N 1.023 116.710 115.700 -0.021 0.000 2.617 227 S HA 0.269 4.739 4.470 -0.000 0.000 0.269 227 S C 0.055 174.646 174.600 -0.015 0.000 1.292 227 S CA -0.686 57.516 58.200 0.003 0.000 1.010 227 S CB 1.340 64.560 63.200 0.034 0.000 0.944 227 S HN 0.296 nan 8.310 nan 0.000 0.536 228 S N 0.518 116.222 115.700 0.007 0.000 2.681 228 S HA 0.708 5.178 4.470 -0.000 0.000 0.299 228 S C -0.126 174.484 174.600 0.016 0.000 1.113 228 S CA -0.559 57.606 58.200 -0.059 0.000 1.013 228 S CB 0.448 63.623 63.200 -0.042 0.000 1.076 228 S HN 0.894 nan 8.310 nan 0.000 0.534 229 H N 0.365 119.433 119.070 -0.002 0.000 1.452 229 H HA -0.280 4.276 4.556 -0.000 0.000 0.090 229 H C 1.757 177.064 175.328 -0.035 0.000 2.623 229 H CA 1.092 57.135 56.048 -0.008 0.000 1.901 229 H CB -1.533 28.214 29.762 -0.025 0.000 2.257 229 H HN 0.978 nan 8.280 nan 0.000 0.961 230 A N 0.498 123.355 122.820 0.061 0.000 2.024 230 A HA -0.108 4.211 4.320 -0.000 0.000 0.220 230 A C 2.603 180.146 177.584 -0.067 0.000 1.164 230 A CA 2.457 54.409 52.037 -0.142 0.000 0.643 230 A CB -1.378 17.427 19.000 -0.325 0.000 0.806 230 A HN 0.821 nan 8.150 nan 0.000 0.451 231 G N -0.550 108.269 108.800 0.031 0.000 2.450 231 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.220 231 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.220 231 G C 1.648 176.578 174.900 0.050 0.000 1.130 231 G CA 1.279 46.434 45.100 0.092 0.000 0.760 231 G HN 0.815 nan 8.290 nan 0.000 0.557 232 A N 0.567 123.414 122.820 0.046 0.000 1.969 232 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 232 A C 2.346 179.994 177.584 0.106 0.000 1.169 232 A CA 1.058 53.140 52.037 0.074 0.000 0.635 232 A CB -0.253 18.780 19.000 0.055 0.000 0.810 232 A HN 0.404 nan 8.150 nan 0.000 0.445 233 I N -0.724 119.875 120.570 0.049 0.000 2.353 233 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 233 I C 2.361 178.494 176.117 0.027 0.000 1.119 233 I CA 0.810 62.138 61.300 0.047 0.000 1.417 233 I CB -0.256 37.704 38.000 -0.068 0.000 1.078 233 I HN 0.283 nan 8.210 nan 0.000 0.421 234 L N 0.498 121.701 121.223 -0.033 0.000 2.056 234 L HA -0.220 4.119 4.340 -0.000 0.000 0.207 234 L C 2.638 179.470 176.870 -0.062 0.000 1.078 234 L CA 1.455 56.237 54.840 -0.097 0.000 0.749 234 L CB -0.447 41.520 42.059 -0.152 0.000 0.901 234 L HN 0.319 nan 8.230 nan 0.000 0.433 235 E N 0.178 120.376 120.200 -0.003 0.000 2.058 235 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 235 E C 2.147 178.753 176.600 0.010 0.000 0.997 235 E CA 1.385 57.797 56.400 0.021 0.000 0.801 235 E CB 0.006 29.773 29.700 0.111 0.000 0.746 235 E HN 0.478 nan 8.360 nan 0.000 0.450 236 A N 0.986 123.878 122.820 0.120 0.000 1.902 236 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 236 A C 2.173 179.933 177.584 0.294 0.000 1.181 236 A CA 1.266 53.419 52.037 0.194 0.000 0.623 236 A CB -0.617 18.661 19.000 0.463 0.000 0.818 236 A HN 0.341 nan 8.150 nan 0.000 0.443 237 I N -0.282 120.439 120.570 0.253 0.000 2.208 237 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 237 I C 2.932 179.140 176.117 0.151 0.000 1.097 237 I CA 1.182 62.663 61.300 0.303 0.000 1.363 237 I CB -0.267 37.836 38.000 0.172 0.000 1.051 237 I HN 0.382 nan 8.210 nan 0.000 0.413 238 A N -0.169 122.653 122.820 0.005 0.000 1.897 238 A HA -0.268 4.052 4.320 -0.000 0.000 0.215 238 A C 2.161 179.658 177.584 -0.145 0.000 1.181 238 A CA 1.828 53.822 52.037 -0.072 0.000 0.620 238 A CB -0.890 18.047 19.000 -0.105 0.000 0.821 238 A HN 0.522 nan 8.150 nan 0.000 0.443 239 H N -1.040 117.824 119.070 -0.343 0.000 2.290 239 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 239 H C 1.245 176.209 175.328 -0.606 0.000 1.087 239 H CA 2.216 57.895 56.048 -0.615 0.000 1.291 239 H CB -0.401 28.637 29.762 -1.206 0.000 1.369 239 H HN 0.461 nan 8.280 nan 0.000 0.492 240 F N 0.039 119.760 119.950 -0.382 0.000 2.811 240 F HA 0.084 4.610 4.527 -0.000 0.000 0.301 240 F C 0.654 176.054 175.800 -0.667 0.000 1.151 240 F CA 0.614 58.261 58.000 -0.589 0.000 1.412 240 F CB -0.004 38.608 39.000 -0.647 0.000 1.113 240 F HN 0.178 nan 8.300 nan 0.000 0.579 241 D N 0.340 120.574 120.400 -0.276 0.000 2.689 241 D HA -0.259 4.380 4.640 -0.000 0.000 0.237 241 D C -0.165 176.064 176.300 -0.119 0.000 1.148 241 D CA 0.384 54.279 54.000 -0.175 0.000 0.656 241 D CB -1.298 39.395 40.800 -0.180 0.000 1.050 241 D HN 0.202 nan 8.370 nan 0.000 0.426 242 F N -0.144 119.856 119.950 0.084 0.000 2.370 242 F HA 0.415 4.942 4.527 -0.000 0.000 0.319 242 F C 1.680 177.531 175.800 0.084 0.000 1.129 242 F CA -0.800 57.250 58.000 0.084 0.000 1.109 242 F CB 0.592 39.648 39.000 0.094 0.000 1.262 242 F HN -0.052 nan 8.300 nan 0.000 0.534 243 L N 1.344 122.759 121.223 0.320 0.000 3.660 243 L HA -0.283 4.057 4.340 -0.000 0.000 0.440 243 L C 0.293 177.262 176.870 0.166 0.000 1.262 243 L CA -0.465 54.499 54.840 0.207 0.000 0.837 243 L CB -2.342 39.843 42.059 0.211 0.000 1.689 243 L HN 0.575 nan 8.230 nan 0.000 0.890 244 S N 0.000 115.777 115.700 0.129 0.000 2.498 244 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 244 S CA 0.000 58.248 58.200 0.081 0.000 1.107 244 S CB 0.000 63.232 63.200 0.053 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517