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 1qj7_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.055 0.000 1.063 16 I CA 0.000 61.339 61.300 0.065 0.000 1.566 16 I CB 0.000 38.021 38.000 0.034 0.000 1.214 17 V N 5.684 125.627 119.914 0.048 0.000 2.427 17 V HA 0.467 4.588 4.120 0.001 0.000 0.286 17 V C 0.739 176.853 176.094 0.033 0.000 1.034 17 V CA -0.321 61.999 62.300 0.033 0.000 0.893 17 V CB 1.410 33.240 31.823 0.013 0.000 0.982 17 V HN 0.869 nan 8.190 nan 0.000 0.452 18 E N 1.383 121.598 120.200 0.024 0.000 2.791 18 E HA -0.186 4.164 4.350 0.001 0.000 0.271 18 E C 0.622 177.237 176.600 0.026 0.000 1.044 18 E CA 1.002 57.413 56.400 0.019 0.000 0.814 18 E CB -1.255 28.451 29.700 0.011 0.000 1.400 18 E HN 0.974 nan 8.360 nan 0.000 0.423 19 G N 0.132 108.948 108.800 0.027 0.000 2.531 19 G HA2 0.630 4.591 3.960 0.001 0.000 0.281 19 G HA3 0.630 4.591 3.960 0.001 0.000 0.281 19 G C 0.111 175.017 174.900 0.010 0.000 1.382 19 G CA 0.377 45.490 45.100 0.021 0.000 1.045 19 G HN 0.305 nan 8.290 nan 0.000 0.533 20 S N -1.441 114.260 115.700 0.001 0.000 2.697 20 S HA 0.525 4.995 4.470 0.001 0.000 0.289 20 S C -1.435 173.156 174.600 -0.014 0.000 1.149 20 S CA -0.831 57.368 58.200 -0.001 0.000 0.850 20 S CB 1.948 65.151 63.200 0.004 0.000 1.151 20 S HN 0.342 nan 8.310 nan 0.000 0.491 21 D N 1.555 121.953 120.400 -0.004 0.000 2.424 21 D HA 0.536 5.176 4.640 0.001 0.000 0.244 21 D C 0.372 176.676 176.300 0.006 0.000 1.134 21 D CA 0.370 54.366 54.000 -0.006 0.000 0.881 21 D CB 0.989 41.804 40.800 0.025 0.000 1.191 21 D HN 0.852 nan 8.370 nan 0.000 0.445 22 A N 2.756 125.574 122.820 -0.004 0.000 2.407 22 A HA 0.157 4.478 4.320 0.001 0.000 0.248 22 A C 0.489 178.144 177.584 0.119 0.000 1.082 22 A CA -0.382 51.667 52.037 0.020 0.000 0.785 22 A CB 0.181 19.156 19.000 -0.041 0.000 1.020 22 A HN 0.549 nan 8.150 nan 0.000 0.489 23 E N 0.681 120.896 120.200 0.025 0.000 2.422 23 E HA 0.164 4.515 4.350 0.001 0.000 0.260 23 E C -0.503 176.061 176.600 -0.060 0.000 1.108 23 E CA 0.059 56.451 56.400 -0.013 0.000 0.943 23 E CB 0.533 30.207 29.700 -0.043 0.000 0.961 23 E HN 0.554 nan 8.360 nan 0.000 0.443 24 I N 1.429 121.911 120.570 -0.148 0.000 2.588 24 I HA 0.024 4.194 4.170 0.001 0.000 0.283 24 I C 1.428 177.499 176.117 -0.077 0.000 1.119 24 I CA 0.803 61.986 61.300 -0.196 0.000 1.419 24 I CB 0.433 38.285 38.000 -0.248 0.000 1.394 24 I HN 0.876 nan 8.210 nan 0.000 0.562 25 G N 5.004 113.787 108.800 -0.029 0.000 2.175 25 G HA2 -0.355 3.606 3.960 0.001 0.000 0.265 25 G HA3 -0.355 3.606 3.960 0.001 0.000 0.265 25 G C 0.973 175.723 174.900 -0.250 0.000 0.979 25 G CA 0.649 45.687 45.100 -0.103 0.000 0.663 25 G HN 0.686 nan 8.290 nan 0.000 0.533 26 M N 0.124 119.579 119.600 -0.243 0.000 2.296 26 M HA 0.141 4.622 4.480 0.001 0.000 0.265 26 M C 1.432 177.376 176.300 -0.593 0.000 1.064 26 M CA 1.908 57.012 55.300 -0.326 0.000 1.109 26 M CB 0.175 32.641 32.600 -0.224 0.000 1.396 26 M HN 0.421 nan 8.290 nan 0.000 0.430 27 S N 0.293 115.588 115.700 -0.676 0.000 2.317 27 S HA 0.336 4.806 4.470 0.001 0.000 0.144 27 S C -2.141 171.743 174.600 -1.195 0.000 1.660 27 S CA -1.193 56.312 58.200 -1.158 0.000 1.273 27 S CB 0.592 63.401 63.200 -0.651 0.000 1.330 27 S HN 0.186 nan 8.310 nan 0.000 0.395 28 P HA 0.128 nan 4.420 nan 0.000 0.245 28 P C 0.507 177.610 177.300 -0.329 0.000 1.212 28 P CA 0.079 62.850 63.100 -0.548 0.000 0.774 28 P CB -0.474 31.016 31.700 -0.350 0.000 0.999 29 W N -1.065 120.222 121.300 -0.023 0.000 3.278 29 W HA 0.421 5.081 4.660 0.001 0.000 0.308 29 W C 0.554 177.098 176.519 0.042 0.000 1.253 29 W CA -0.615 56.728 57.345 -0.005 0.000 1.759 29 W CB -1.281 28.165 29.460 -0.024 0.000 1.093 29 W HN -0.158 nan 8.180 nan 0.000 0.648 30 Q N 2.333 122.127 119.800 -0.009 0.000 2.311 30 Q HA 0.331 4.671 4.340 0.001 0.000 0.272 30 Q C -0.695 175.439 176.000 0.224 0.000 1.012 30 Q CA 0.160 56.033 55.803 0.116 0.000 0.891 30 Q CB 1.014 29.705 28.738 -0.078 0.000 1.201 30 Q HN 0.113 nan 8.270 nan 0.000 0.391 31 V N 5.395 125.481 119.914 0.287 0.000 2.715 31 V HA 0.449 4.570 4.120 0.001 0.000 0.310 31 V C -0.260 176.073 176.094 0.398 0.000 1.054 31 V CA -0.931 61.551 62.300 0.304 0.000 0.928 31 V CB 1.842 33.807 31.823 0.237 0.000 1.007 31 V HN 0.958 nan 8.190 nan 0.000 0.437 32 M N 3.952 123.731 119.600 0.299 0.000 2.180 32 M HA 0.546 5.026 4.480 0.001 0.000 0.350 32 M C -1.550 174.864 176.300 0.190 0.000 1.125 32 M CA -0.751 54.684 55.300 0.225 0.000 1.031 32 M CB 1.157 33.678 32.600 -0.132 0.000 1.623 32 M HN 0.529 nan 8.290 nan 0.000 0.451 33 L N 6.052 127.399 121.223 0.206 0.000 2.281 33 L HA 0.410 4.751 4.340 0.001 0.000 0.285 33 L C -1.436 175.551 176.870 0.195 0.000 1.074 33 L CA 0.520 55.464 54.840 0.173 0.000 0.817 33 L CB 0.630 42.764 42.059 0.125 0.000 1.168 33 L HN 0.624 nan 8.230 nan 0.000 0.434 34 F N 4.557 124.511 119.950 0.007 0.000 2.507 34 F HA 0.481 5.008 4.527 0.001 0.000 0.328 34 F C 0.155 175.947 175.800 -0.014 0.000 1.136 34 F CA -0.787 57.203 58.000 -0.017 0.000 0.930 34 F CB 0.903 39.881 39.000 -0.037 0.000 1.166 34 F HN 0.386 nan 8.300 nan 0.000 0.436 35 R N 5.014 125.197 120.500 -0.528 0.000 2.389 35 R HA 0.175 4.515 4.340 0.001 0.000 0.295 35 R C 0.806 176.854 176.300 -0.419 0.000 1.075 35 R CA -0.117 55.760 56.100 -0.371 0.000 1.005 35 R CB 0.874 30.983 30.300 -0.318 0.000 0.987 35 R HN 0.798 nan 8.270 nan 0.000 0.452 36 K N 3.265 123.571 120.400 -0.157 0.000 2.574 36 K HA 0.022 4.342 4.320 0.001 0.000 0.193 36 K C -1.536 175.012 176.600 -0.086 0.000 1.035 36 K CA -0.097 56.151 56.287 -0.066 0.000 0.982 36 K CB -0.525 31.965 32.500 -0.017 0.000 0.795 36 K HN 0.554 nan 8.250 nan 0.000 0.491 37 P HA -0.106 nan 4.420 nan 0.000 0.267 37 P C -0.651 176.539 177.300 -0.182 0.000 1.195 37 P CA 0.312 63.350 63.100 -0.103 0.000 0.773 37 P CB 0.451 32.101 31.700 -0.082 0.000 0.837 38 Q N 1.328 121.032 119.800 -0.160 0.000 2.256 38 Q HA 0.086 4.427 4.340 0.001 0.000 0.281 38 Q C 0.032 175.773 176.000 -0.431 0.000 1.162 38 Q CA 1.279 56.899 55.803 -0.305 0.000 0.943 38 Q CB -0.302 28.466 28.738 0.049 0.000 1.195 38 Q HN 0.353 nan 8.270 nan 0.000 0.403 39 E N 1.217 120.928 120.200 -0.814 0.000 2.356 39 E HA 0.297 4.647 4.350 0.001 0.000 0.275 39 E C -1.271 175.009 176.600 -0.534 0.000 0.904 39 E CA -1.264 54.843 56.400 -0.489 0.000 0.757 39 E CB 1.926 31.464 29.700 -0.270 0.000 1.232 39 E HN 0.345 nan 8.360 nan 0.000 0.442 40 L N 3.394 124.557 121.223 -0.101 0.000 2.477 40 L HA 0.046 4.387 4.340 0.001 0.000 0.272 40 L C 0.173 177.037 176.870 -0.009 0.000 1.157 40 L CA 0.606 55.471 54.840 0.041 0.000 0.889 40 L CB 0.080 42.207 42.059 0.114 0.000 1.158 40 L HN 0.691 nan 8.230 nan 0.000 0.473 41 L N 3.907 125.131 121.223 0.001 0.000 2.130 41 L HA 0.151 4.492 4.340 0.001 0.000 0.200 41 L C 0.444 177.355 176.870 0.070 0.000 1.075 41 L CA 0.374 55.222 54.840 0.013 0.000 0.768 41 L CB 0.024 42.079 42.059 -0.007 0.000 0.933 41 L HN 0.630 nan 8.230 nan 0.000 0.451 42 c N -1.973 116.695 118.600 0.113 0.000 3.275 42 c HA 0.528 5.099 4.570 0.001 0.000 0.340 42 c C 0.454 174.668 174.090 0.208 0.000 1.366 42 c CA -1.183 55.230 56.329 0.139 0.000 1.227 42 c CB 0.926 43.477 42.510 0.067 0.000 1.512 42 c HN 0.474 nan 8.230 nan 0.000 0.461 43 G N 0.312 109.247 108.800 0.225 0.000 2.616 43 G HA2 0.779 4.740 3.960 0.001 0.000 0.268 43 G HA3 0.779 4.740 3.960 0.001 0.000 0.268 43 G C -0.370 174.659 174.900 0.215 0.000 1.213 43 G CA 0.599 45.856 45.100 0.261 0.000 0.926 43 G HN 1.703 nan 8.290 nan 0.000 0.523 44 A N -1.099 121.862 122.820 0.236 0.000 2.467 44 A HA 0.849 5.170 4.320 0.001 0.000 0.301 44 A C -0.392 177.335 177.584 0.239 0.000 1.126 44 A CA 0.208 52.374 52.037 0.215 0.000 0.632 44 A CB 0.936 20.055 19.000 0.198 0.000 1.331 44 A HN 2.173 nan 8.150 nan 0.000 0.482 45 S N -0.469 115.372 115.700 0.235 0.000 2.556 45 S HA 0.696 5.166 4.470 0.001 0.000 0.271 45 S C -1.239 173.507 174.600 0.243 0.000 1.135 45 S CA -0.639 57.717 58.200 0.261 0.000 0.858 45 S CB 1.489 64.845 63.200 0.259 0.000 1.114 45 S HN 1.324 nan 8.310 nan 0.000 0.468 46 L N 3.516 124.896 121.223 0.261 0.000 2.260 46 L HA 0.504 4.844 4.340 0.001 0.000 0.289 46 L C 0.336 177.314 176.870 0.180 0.000 1.057 46 L CA -0.637 54.337 54.840 0.224 0.000 0.811 46 L CB 0.864 43.046 42.059 0.205 0.000 1.184 46 L HN 0.996 nan 8.230 nan 0.000 0.429 47 I N 0.873 121.555 120.570 0.186 0.000 4.181 47 I HA 0.230 4.401 4.170 0.001 0.000 0.331 47 I C 0.587 176.792 176.117 0.146 0.000 1.312 47 I CA -0.074 61.303 61.300 0.130 0.000 1.146 47 I CB 0.659 38.731 38.000 0.121 0.000 1.074 47 I HN 0.537 nan 8.210 nan 0.000 0.402 48 S N 0.564 116.409 115.700 0.242 0.000 2.800 48 S HA 0.213 4.684 4.470 0.001 0.000 0.293 48 S C 0.105 174.941 174.600 0.394 0.000 1.209 48 S CA 0.077 58.450 58.200 0.290 0.000 0.884 48 S CB 0.749 64.134 63.200 0.309 0.000 1.244 48 S HN 0.259 nan 8.310 nan 0.000 0.540 49 D N -0.060 120.578 120.400 0.396 0.000 2.350 49 D HA -0.022 4.618 4.640 0.001 0.000 0.216 49 D C 1.231 177.605 176.300 0.123 0.000 0.968 49 D CA 0.755 54.905 54.000 0.249 0.000 0.894 49 D CB -0.180 40.569 40.800 -0.085 0.000 0.909 49 D HN 0.517 nan 8.370 nan 0.000 0.520 50 R N -2.087 118.479 120.500 0.110 0.000 2.521 50 R HA 0.222 4.562 4.340 0.001 0.000 0.289 50 R C -0.650 175.498 176.300 -0.254 0.000 0.936 50 R CA -0.358 55.675 56.100 -0.111 0.000 1.089 50 R CB 0.681 30.841 30.300 -0.234 0.000 1.348 50 R HN 0.008 nan 8.270 nan 0.000 0.536 51 W N 0.253 121.617 121.300 0.107 0.000 2.656 51 W HA 0.482 5.143 4.660 0.001 0.000 0.327 51 W C -0.802 175.788 176.519 0.119 0.000 1.041 51 W CA -0.707 56.699 57.345 0.102 0.000 1.229 51 W CB 1.796 31.298 29.460 0.070 0.000 1.397 51 W HN -0.356 nan 8.180 nan 0.000 0.479 52 V N 4.936 125.086 119.914 0.393 0.000 2.459 52 V HA 0.414 4.535 4.120 0.001 0.000 0.295 52 V C -0.714 175.564 176.094 0.307 0.000 1.029 52 V CA -1.046 61.433 62.300 0.298 0.000 0.874 52 V CB 1.475 33.431 31.823 0.221 0.000 0.985 52 V HN 0.340 nan 8.190 nan 0.000 0.438 53 L N 4.629 126.007 121.223 0.258 0.000 2.295 53 L HA 0.834 5.174 4.340 0.001 0.000 0.285 53 L C 0.013 177.012 176.870 0.215 0.000 1.035 53 L CA 0.989 55.974 54.840 0.242 0.000 0.806 53 L CB 1.772 43.960 42.059 0.214 0.000 1.214 53 L HN 0.848 nan 8.230 nan 0.000 0.426 54 T N 2.874 117.549 114.554 0.202 0.000 2.681 54 T HA 0.806 5.157 4.350 0.001 0.000 0.296 54 T C -1.350 173.412 174.700 0.103 0.000 1.157 54 T CA -0.088 62.100 62.100 0.146 0.000 1.025 54 T CB 1.246 70.184 68.868 0.116 0.000 1.441 54 T HN 0.822 nan 8.240 nan 0.000 0.504 55 A N 0.739 123.569 122.820 0.016 0.000 2.328 55 A HA 0.696 5.017 4.320 0.001 0.000 0.284 55 A C 1.487 178.965 177.584 -0.176 0.000 1.160 55 A CA 0.249 52.249 52.037 -0.062 0.000 0.818 55 A CB 0.234 19.154 19.000 -0.133 0.000 1.087 55 A HN 1.174 nan 8.150 nan 0.000 0.504 56 A N 1.583 124.259 122.820 -0.240 0.000 1.986 56 A HA -0.211 4.110 4.320 0.001 0.000 0.220 56 A C 1.817 179.190 177.584 -0.353 0.000 1.171 56 A CA 1.927 53.704 52.037 -0.433 0.000 0.640 56 A CB -1.044 17.319 19.000 -1.061 0.000 0.811 56 A HN 1.120 nan 8.150 nan 0.000 0.451 57 H N -1.717 117.225 119.070 -0.214 0.000 2.521 57 H HA -0.087 4.469 4.556 0.001 0.000 0.286 57 H C 1.760 177.111 175.328 0.040 0.000 1.034 57 H CA 1.344 57.417 56.048 0.041 0.000 1.278 57 H CB -0.731 29.135 29.762 0.174 0.000 1.386 57 H HN 0.434 nan 8.280 nan 0.000 0.567 58 c N 1.150 119.523 118.600 -0.380 0.000 2.432 58 c HA 0.127 4.697 4.570 0.001 0.000 0.282 58 c C 1.517 175.571 174.090 -0.060 0.000 1.388 58 c CA 0.045 56.258 56.329 -0.195 0.000 1.777 58 c CB -0.866 41.531 42.510 -0.189 0.000 1.882 58 c HN 0.352 nan 8.230 nan 0.000 0.520 59 L N -0.138 121.056 121.223 -0.048 0.000 2.331 59 L HA 0.454 4.794 4.340 0.001 0.000 0.268 59 L C 0.705 177.569 176.870 -0.010 0.000 1.015 59 L CA -0.229 54.599 54.840 -0.019 0.000 0.807 59 L CB 1.106 43.159 42.059 -0.009 0.000 1.293 59 L HN 0.085 nan 8.230 nan 0.000 0.451 60 T N -3.729 110.810 114.554 -0.024 0.000 2.897 60 T HA 0.273 4.624 4.350 0.001 0.000 0.278 60 T C 0.738 175.426 174.700 -0.020 0.000 0.981 60 T CA -0.634 61.453 62.100 -0.023 0.000 0.973 60 T CB 1.308 70.162 68.868 -0.024 0.000 1.092 60 T HN 0.537 nan 8.240 nan 0.000 0.543 61 E N 0.754 120.940 120.200 -0.024 0.000 2.097 61 E HA -0.159 4.192 4.350 0.001 0.000 0.196 61 E C 1.694 178.285 176.600 -0.014 0.000 1.000 61 E CA 1.957 58.345 56.400 -0.020 0.000 0.804 61 E CB -0.578 29.103 29.700 -0.031 0.000 0.740 61 E HN 0.785 nan 8.360 nan 0.000 0.454 62 N N 0.544 119.234 118.700 -0.017 0.000 2.521 62 N HA -0.044 4.697 4.740 0.001 0.000 0.188 62 N C 0.393 175.894 175.510 -0.014 0.000 1.146 62 N CA 0.597 53.639 53.050 -0.014 0.000 0.893 62 N CB 0.272 38.749 38.487 -0.016 0.000 0.975 62 N HN 0.076 nan 8.380 nan 0.000 0.451 63 D N 0.241 120.630 120.400 -0.018 0.000 2.317 63 D HA 0.067 4.707 4.640 0.001 0.000 0.211 63 D C 0.076 176.364 176.300 -0.021 0.000 0.966 63 D CA 0.693 54.678 54.000 -0.025 0.000 0.876 63 D CB 0.279 41.060 40.800 -0.031 0.000 0.927 63 D HN 0.264 nan 8.370 nan 0.000 0.519 64 L N -0.158 121.064 121.223 -0.002 0.000 2.354 64 L HA 0.494 4.835 4.340 0.001 0.000 0.264 64 L C -0.491 176.410 176.870 0.051 0.000 1.008 64 L CA -0.828 54.022 54.840 0.017 0.000 0.819 64 L CB 2.350 44.422 42.059 0.022 0.000 1.339 64 L HN -0.328 nan 8.230 nan 0.000 0.420 65 L N 1.343 122.629 121.223 0.104 0.000 2.333 65 L HA 0.660 5.000 4.340 0.001 0.000 0.269 65 L C -0.734 176.219 176.870 0.140 0.000 1.010 65 L CA -1.040 53.874 54.840 0.123 0.000 0.818 65 L CB 2.470 44.628 42.059 0.165 0.000 1.306 65 L HN 0.243 nan 8.230 nan 0.000 0.430 66 V N 2.553 122.528 119.914 0.101 0.000 2.427 66 V HA 0.444 4.564 4.120 0.001 0.000 0.286 66 V C -0.255 175.887 176.094 0.080 0.000 1.034 66 V CA -0.446 61.918 62.300 0.106 0.000 0.893 66 V CB 1.601 33.484 31.823 0.100 0.000 0.982 66 V HN 0.666 nan 8.190 nan 0.000 0.452 67 R N 6.041 126.582 120.500 0.069 0.000 2.360 67 R HA 0.666 5.007 4.340 0.001 0.000 0.318 67 R C -1.179 175.158 176.300 0.061 0.000 0.950 67 R CA -0.455 55.655 56.100 0.016 0.000 0.837 67 R CB 1.768 32.001 30.300 -0.112 0.000 1.165 67 R HN 0.580 nan 8.270 nan 0.000 0.458 68 I N 0.842 121.459 120.570 0.079 0.000 2.441 68 I HA 0.486 4.656 4.170 0.001 0.000 0.295 68 I C 0.977 177.159 176.117 0.108 0.000 0.994 68 I CA -0.528 60.845 61.300 0.122 0.000 1.144 68 I CB 2.050 40.133 38.000 0.138 0.000 1.314 68 I HN 0.912 nan 8.210 nan 0.000 0.445 69 G N 3.727 112.607 108.800 0.133 0.000 2.163 69 G HA2 -0.191 3.769 3.960 0.001 0.000 0.213 69 G HA3 -0.191 3.769 3.960 0.001 0.000 0.213 69 G C 0.095 175.048 174.900 0.088 0.000 0.991 69 G CA -0.527 44.647 45.100 0.123 0.000 0.653 69 G HN 0.574 nan 8.290 nan 0.000 0.518 70 K N -0.946 119.545 120.400 0.152 0.000 2.098 70 K HA 0.623 4.943 4.320 0.001 0.000 0.257 70 K C 0.685 177.526 176.600 0.401 0.000 0.999 70 K CA -0.269 56.127 56.287 0.183 0.000 0.924 70 K CB 1.286 33.814 32.500 0.046 0.000 1.028 70 K HN 0.301 nan 8.250 nan 0.000 0.466 71 H N -0.454 118.734 119.070 0.198 0.000 1.955 71 H HA 0.121 4.678 4.556 0.001 0.000 0.196 71 H C 0.020 175.556 175.328 0.347 0.000 0.891 71 H CA 0.191 56.386 56.048 0.245 0.000 1.001 71 H CB 0.376 30.166 29.762 0.048 0.000 1.195 71 H HN 0.469 nan 8.280 nan 0.000 0.384 72 S N 1.291 117.059 115.700 0.113 0.000 2.537 72 S HA 0.045 4.515 4.470 0.001 0.000 0.286 72 S C 1.507 176.018 174.600 -0.148 0.000 1.299 72 S CA -0.082 58.118 58.200 0.001 0.000 1.067 72 S CB 0.487 63.670 63.200 -0.028 0.000 0.864 72 S HN 0.526 nan 8.310 nan 0.000 0.494 73 R N 2.399 122.782 120.500 -0.196 0.000 2.070 73 R HA -0.097 4.243 4.340 0.001 0.000 0.233 73 R C 2.029 178.116 176.300 -0.354 0.000 1.137 73 R CA 2.248 58.029 56.100 -0.531 0.000 0.945 73 R CB -0.735 29.458 30.300 -0.178 0.000 0.845 73 R HN 0.844 nan 8.270 nan 0.000 0.430 74 T N -2.060 112.394 114.554 -0.166 0.000 3.040 74 T HA 0.109 4.459 4.350 0.001 0.000 0.252 74 T C 1.092 175.742 174.700 -0.084 0.000 1.064 74 T CA -0.391 61.648 62.100 -0.102 0.000 1.110 74 T CB -0.085 68.763 68.868 -0.033 0.000 0.921 74 T HN 0.115 nan 8.240 nan 0.000 0.480 75 R N 0.586 121.039 120.500 -0.078 0.000 2.640 75 R HA 0.079 4.420 4.340 0.001 0.000 0.270 75 R C 0.352 176.614 176.300 -0.064 0.000 1.024 75 R CA -0.256 55.810 56.100 -0.056 0.000 1.085 75 R CB 0.109 30.369 30.300 -0.065 0.000 0.963 75 R HN 0.413 nan 8.270 nan 0.000 0.426 76 Y N 3.474 123.698 120.300 -0.128 0.000 2.965 76 Y HA 0.083 4.634 4.550 0.001 0.000 0.497 76 Y C 1.630 177.462 175.900 -0.112 0.000 1.444 76 Y CA 0.569 58.583 58.100 -0.142 0.000 2.064 76 Y CB 0.184 38.572 38.460 -0.120 0.000 1.739 76 Y HN 0.700 nan 8.280 nan 0.000 0.690 77 R N -1.068 119.036 120.500 -0.661 0.000 3.062 77 R HA 0.254 4.594 4.340 0.001 0.000 0.161 77 R C 0.061 176.195 176.300 -0.278 0.000 0.778 77 R CA 0.547 56.318 56.100 -0.547 0.000 1.168 77 R CB -0.013 30.173 30.300 -0.189 0.000 1.618 77 R HN 0.700 nan 8.270 nan 0.000 0.566 78 N N 0.030 118.614 118.700 -0.194 0.000 2.328 78 N HA 0.278 5.018 4.740 0.001 0.000 0.247 78 N C 0.425 175.873 175.510 -0.104 0.000 1.165 78 N CA -0.073 52.912 53.050 -0.107 0.000 0.873 78 N CB 1.026 39.484 38.487 -0.048 0.000 1.125 78 N HN 0.182 nan 8.380 nan 0.000 0.513 79 I N 0.098 120.553 120.570 -0.191 0.000 3.443 79 I HA 0.012 4.182 4.170 0.001 0.000 0.277 79 I C 0.956 176.997 176.117 -0.127 0.000 1.169 79 I CA 0.155 61.328 61.300 -0.211 0.000 1.419 79 I CB 0.263 38.008 38.000 -0.425 0.000 1.331 79 I HN 0.195 nan 8.210 nan 0.000 0.458 80 E N 2.714 122.805 120.200 -0.180 0.000 2.349 80 E HA 0.284 4.634 4.350 0.001 0.000 0.262 80 E C -0.630 175.955 176.600 -0.024 0.000 1.088 80 E CA -0.582 55.761 56.400 -0.096 0.000 0.899 80 E CB 1.083 30.697 29.700 -0.144 0.000 1.044 80 E HN -0.092 nan 8.360 nan 0.000 0.420 81 K N 2.494 122.911 120.400 0.029 0.000 2.270 81 K HA 0.447 4.768 4.320 0.001 0.000 0.255 81 K C -0.612 176.021 176.600 0.055 0.000 0.936 81 K CA -0.700 55.620 56.287 0.055 0.000 0.809 81 K CB 1.664 34.207 32.500 0.072 0.000 1.131 81 K HN 0.580 nan 8.250 nan 0.000 0.427 82 I N 1.745 122.351 120.570 0.060 0.000 2.377 82 I HA 0.263 4.434 4.170 0.001 0.000 0.293 82 I C -0.010 176.130 176.117 0.039 0.000 0.987 82 I CA -0.480 60.846 61.300 0.044 0.000 1.185 82 I CB 1.794 39.816 38.000 0.037 0.000 1.341 82 I HN 0.337 nan 8.210 nan 0.000 0.455 83 S N 6.402 122.127 115.700 0.041 0.000 2.568 83 S HA 0.628 5.098 4.470 0.001 0.000 0.293 83 S C -0.377 174.240 174.600 0.028 0.000 1.089 83 S CA -0.844 57.374 58.200 0.030 0.000 0.945 83 S CB 2.207 65.424 63.200 0.029 0.000 1.077 83 S HN 0.460 nan 8.310 nan 0.000 0.485 84 M N 2.471 122.077 119.600 0.010 0.000 2.274 84 M HA 0.386 4.866 4.480 0.001 0.000 0.344 84 M C -0.997 175.297 176.300 -0.010 0.000 1.161 84 M CA -0.733 54.569 55.300 0.004 0.000 1.126 84 M CB 0.439 33.035 32.600 -0.007 0.000 1.522 84 M HN 0.238 nan 8.290 nan 0.000 0.461 85 L N 1.974 123.192 121.223 -0.008 0.000 2.312 85 L HA 0.245 4.585 4.340 0.001 0.000 0.281 85 L C 1.110 177.955 176.870 -0.041 0.000 1.070 85 L CA 0.498 55.324 54.840 -0.023 0.000 0.805 85 L CB 0.797 42.852 42.059 -0.007 0.000 1.174 85 L HN 0.848 nan 8.230 nan 0.000 0.434 86 E N 1.394 121.555 120.200 -0.066 0.000 2.075 86 E HA -0.009 4.341 4.350 0.001 0.000 0.190 86 E C -0.144 176.417 176.600 -0.065 0.000 0.969 86 E CA 0.654 57.013 56.400 -0.069 0.000 0.815 86 E CB 0.705 30.347 29.700 -0.097 0.000 0.776 86 E HN 0.360 nan 8.360 nan 0.000 0.457 87 K N 0.367 120.723 120.400 -0.074 0.000 2.565 87 K HA 0.370 4.691 4.320 0.001 0.000 0.251 87 K C -1.571 174.919 176.600 -0.184 0.000 0.956 87 K CA -0.180 56.024 56.287 -0.138 0.000 0.809 87 K CB 1.321 33.768 32.500 -0.088 0.000 1.267 87 K HN -0.077 nan 8.250 nan 0.000 0.438 88 I N 4.836 125.250 120.570 -0.261 0.000 2.353 88 I HA 0.321 4.492 4.170 0.001 0.000 0.293 88 I C -0.743 175.146 176.117 -0.379 0.000 0.992 88 I CA -0.853 60.358 61.300 -0.150 0.000 1.268 88 I CB 0.801 38.776 38.000 -0.042 0.000 1.387 88 I HN 0.555 nan 8.210 nan 0.000 0.478 89 Y N 6.409 126.873 120.300 0.273 0.000 2.326 89 Y HA 0.514 5.064 4.550 0.001 0.000 0.331 89 Y C 0.066 176.239 175.900 0.454 0.000 0.962 89 Y CA -0.583 57.730 58.100 0.355 0.000 1.167 89 Y CB 1.261 39.941 38.460 0.367 0.000 1.148 89 Y HN 0.319 nan 8.280 nan 0.000 0.463 90 I N 3.228 124.068 120.570 0.450 0.000 2.437 90 I HA 0.161 4.332 4.170 0.001 0.000 0.298 90 I C 0.380 176.575 176.117 0.129 0.000 0.984 90 I CA -0.991 60.476 61.300 0.279 0.000 1.214 90 I CB 0.899 39.005 38.000 0.178 0.000 1.365 90 I HN 0.599 nan 8.210 nan 0.000 0.469 91 H N 8.240 127.010 119.070 -0.500 0.000 3.125 91 H HA 0.003 4.559 4.556 0.001 0.000 0.310 91 H C -1.589 173.591 175.328 -0.247 0.000 0.980 91 H CA -0.865 54.641 56.048 -0.904 0.000 1.422 91 H CB 1.184 30.383 29.762 -0.937 0.000 1.432 91 H HN 0.364 nan 8.280 nan 0.000 0.577 92 P HA -0.101 nan 4.420 nan 0.000 0.220 92 P C 0.411 177.813 177.300 0.172 0.000 1.148 92 P CA 1.184 64.337 63.100 0.088 0.000 0.803 92 P CB 0.268 31.994 31.700 0.044 0.000 0.782 93 R N -1.166 119.522 120.500 0.314 0.000 2.515 93 R HA 0.122 4.462 4.340 0.001 0.000 0.294 93 R C 0.315 176.640 176.300 0.042 0.000 1.021 93 R CA -0.703 55.476 56.100 0.131 0.000 1.081 93 R CB -0.697 29.641 30.300 0.063 0.000 1.263 93 R HN 0.153 nan 8.270 nan 0.000 0.557 94 Y N 2.139 122.433 120.300 -0.010 0.000 2.717 94 Y HA -0.075 4.476 4.550 0.001 0.000 0.330 94 Y C 0.020 175.912 175.900 -0.014 0.000 1.217 94 Y CA -0.504 57.580 58.100 -0.026 0.000 1.506 94 Y CB 0.174 38.681 38.460 0.077 0.000 1.268 94 Y HN -0.066 nan 8.280 nan 0.000 0.561 95 N N 8.459 126.994 118.700 -0.276 0.000 2.955 95 N HA 0.055 4.796 4.740 0.001 0.000 0.242 95 N C -0.487 174.678 175.510 -0.574 0.000 1.123 95 N CA -0.649 52.111 53.050 -0.482 0.000 0.949 95 N CB -0.226 38.088 38.487 -0.288 0.000 1.214 95 N HN 0.781 nan 8.380 nan 0.000 0.504 96 W N 3.349 124.145 121.300 -0.839 0.000 2.423 96 W HA 0.204 4.864 4.660 0.001 0.000 0.447 96 W C 0.823 177.157 176.519 -0.308 0.000 0.711 96 W CA -0.571 56.432 57.345 -0.570 0.000 2.283 96 W CB -0.663 28.463 29.460 -0.557 0.000 0.914 96 W HN 0.497 nan 8.180 nan 0.000 0.641 97 E N 2.938 122.938 120.200 -0.334 0.000 2.119 97 E HA -0.352 3.999 4.350 0.001 0.000 0.221 97 E C 1.200 177.629 176.600 -0.286 0.000 1.062 97 E CA 2.974 59.215 56.400 -0.265 0.000 0.894 97 E CB -0.057 29.494 29.700 -0.249 0.000 0.785 97 E HN 0.459 nan 8.360 nan 0.000 0.472 98 N N -1.145 117.381 118.700 -0.290 0.000 2.184 98 N HA 0.053 4.793 4.740 0.001 0.000 0.234 98 N C 0.149 175.437 175.510 -0.370 0.000 1.282 98 N CA 0.176 52.996 53.050 -0.383 0.000 0.877 98 N CB -0.006 38.304 38.487 -0.296 0.000 1.184 98 N HN 0.293 nan 8.380 nan 0.000 0.510 99 L N -0.019 121.087 121.223 -0.196 0.000 3.717 99 L HA -0.240 4.100 4.340 0.001 0.000 0.414 99 L C -0.607 176.359 176.870 0.160 0.000 1.228 99 L CA 0.648 55.526 54.840 0.062 0.000 0.918 99 L CB -1.910 40.219 42.059 0.117 0.000 1.865 99 L HN 0.232 nan 8.230 nan 0.000 0.922 100 D N 1.234 121.664 120.400 0.050 0.000 2.389 100 D HA 0.287 4.927 4.640 0.001 0.000 0.247 100 D C 0.909 177.244 176.300 0.059 0.000 1.128 100 D CA 0.256 54.286 54.000 0.051 0.000 0.884 100 D CB 0.468 41.247 40.800 -0.035 0.000 1.194 100 D HN 0.203 nan 8.370 nan 0.000 0.441 101 R N 1.750 122.249 120.500 -0.003 0.000 3.332 101 R HA -0.202 4.138 4.340 0.001 0.000 0.263 101 R C -0.842 175.468 176.300 0.017 0.000 1.053 101 R CA 0.439 56.458 56.100 -0.134 0.000 0.705 101 R CB -1.652 28.323 30.300 -0.541 0.000 1.166 101 R HN 0.443 nan 8.270 nan 0.000 0.427 102 D N 1.328 121.796 120.400 0.112 0.000 2.551 102 D HA 0.357 4.998 4.640 0.001 0.000 0.223 102 D C -0.264 176.044 176.300 0.014 0.000 1.144 102 D CA 0.119 54.162 54.000 0.072 0.000 1.025 102 D CB 0.166 41.119 40.800 0.255 0.000 1.085 102 D HN 0.370 nan 8.370 nan 0.000 0.506 103 I N 1.030 121.556 120.570 -0.074 0.000 2.827 103 I HA 0.679 4.850 4.170 0.001 0.000 0.298 103 I C -1.835 174.315 176.117 0.055 0.000 1.235 103 I CA -0.593 60.738 61.300 0.051 0.000 1.021 103 I CB 1.762 39.851 38.000 0.149 0.000 1.259 103 I HN 0.260 nan 8.210 nan 0.000 0.427 104 A N 6.992 129.949 122.820 0.228 0.000 2.574 104 A HA 0.768 5.088 4.320 0.001 0.000 0.297 104 A C -2.125 175.719 177.584 0.432 0.000 1.062 104 A CA -0.485 51.764 52.037 0.354 0.000 0.686 104 A CB 1.578 20.685 19.000 0.179 0.000 1.285 104 A HN 0.611 nan 8.150 nan 0.000 0.403 105 L N 1.709 123.262 121.223 0.550 0.000 2.329 105 L HA 0.668 5.009 4.340 0.001 0.000 0.279 105 L C -0.383 176.821 176.870 0.558 0.000 1.014 105 L CA -0.236 54.902 54.840 0.498 0.000 0.814 105 L CB 1.802 44.077 42.059 0.359 0.000 1.257 105 L HN 0.765 nan 8.230 nan 0.000 0.424 106 M N 3.347 123.234 119.600 0.479 0.000 2.243 106 M HA 0.382 4.863 4.480 0.001 0.000 0.324 106 M C -0.700 175.728 176.300 0.213 0.000 1.031 106 M CA -0.772 54.725 55.300 0.329 0.000 0.949 106 M CB 2.097 34.811 32.600 0.191 0.000 1.615 106 M HN 0.198 nan 8.290 nan 0.000 0.430 107 K N 3.801 124.185 120.400 -0.027 0.000 2.276 107 K HA 0.513 4.834 4.320 0.001 0.000 0.285 107 K C -1.293 175.133 176.600 -0.290 0.000 1.062 107 K CA -0.083 55.873 56.287 -0.551 0.000 0.918 107 K CB 0.472 32.651 32.500 -0.534 0.000 1.055 107 K HN 0.686 nan 8.250 nan 0.000 0.477 108 L N 5.110 126.146 121.223 -0.313 0.000 2.395 108 L HA 0.209 4.549 4.340 0.001 0.000 0.269 108 L C 1.525 178.300 176.870 -0.158 0.000 1.133 108 L CA -0.373 54.370 54.840 -0.160 0.000 0.812 108 L CB 0.812 42.810 42.059 -0.103 0.000 1.125 108 L HN 0.754 nan 8.230 nan 0.000 0.452 109 K N 1.041 121.384 120.400 -0.095 0.000 2.063 109 K HA -0.058 4.262 4.320 0.001 0.000 0.208 109 K C 0.135 176.685 176.600 -0.083 0.000 1.048 109 K CA 1.361 57.597 56.287 -0.084 0.000 0.928 109 K CB 0.156 32.623 32.500 -0.054 0.000 0.713 109 K HN 0.403 nan 8.250 nan 0.000 0.442 110 K N 0.341 120.698 120.400 -0.071 0.000 2.464 110 K HA 0.348 4.669 4.320 0.001 0.000 0.253 110 K C -2.795 173.767 176.600 -0.064 0.000 0.933 110 K CA -2.122 54.127 56.287 -0.064 0.000 0.801 110 K CB 1.908 34.381 32.500 -0.045 0.000 1.271 110 K HN -0.213 nan 8.250 nan 0.000 0.430 111 P HA 0.079 nan 4.420 nan 0.000 0.271 111 P C -0.428 176.830 177.300 -0.069 0.000 1.218 111 P CA -0.491 62.565 63.100 -0.073 0.000 0.780 111 P CB 0.456 32.100 31.700 -0.093 0.000 0.901 112 V N 0.885 120.773 119.914 -0.042 0.000 2.732 112 V HA 0.509 4.630 4.120 0.001 0.000 0.297 112 V C 0.611 176.609 176.094 -0.159 0.000 1.060 112 V CA -0.918 61.374 62.300 -0.013 0.000 1.038 112 V CB 0.465 32.371 31.823 0.139 0.000 1.003 112 V HN 0.646 nan 8.190 nan 0.000 0.481 113 A N 3.612 126.381 122.820 -0.085 0.000 2.309 113 A HA 0.759 5.080 4.320 0.001 0.000 0.298 113 A C -0.446 177.164 177.584 0.044 0.000 1.165 113 A CA -0.357 51.586 52.037 -0.155 0.000 0.821 113 A CB 0.032 18.993 19.000 -0.066 0.000 1.102 113 A HN 0.548 nan 8.150 nan 0.000 0.500 114 F N 1.324 121.303 119.950 0.048 0.000 2.378 114 F HA 0.607 5.134 4.527 0.001 0.000 0.319 114 F C 1.281 177.120 175.800 0.066 0.000 1.155 114 F CA -0.217 57.825 58.000 0.069 0.000 1.157 114 F CB 0.953 40.005 39.000 0.087 0.000 1.252 114 F HN 0.783 nan 8.300 nan 0.000 0.550 115 S N -1.068 114.808 115.700 0.293 0.000 2.724 115 S HA 0.293 4.763 4.470 0.001 0.000 0.278 115 S C -0.062 174.511 174.600 -0.045 0.000 1.190 115 S CA -0.761 57.503 58.200 0.107 0.000 0.860 115 S CB 1.020 64.291 63.200 0.118 0.000 1.206 115 S HN 0.335 nan 8.310 nan 0.000 0.507 116 D N 0.093 120.320 120.400 -0.288 0.000 2.265 116 D HA -0.001 4.640 4.640 0.001 0.000 0.208 116 D C 0.744 176.662 176.300 -0.637 0.000 0.977 116 D CA 1.676 55.334 54.000 -0.569 0.000 0.871 116 D CB -0.323 39.913 40.800 -0.940 0.000 0.925 116 D HN 0.607 nan 8.370 nan 0.000 0.485 117 Y N -0.774 119.517 120.300 -0.014 0.000 2.445 117 Y HA 0.362 4.912 4.550 0.001 0.000 0.247 117 Y C 0.696 176.581 175.900 -0.026 0.000 1.129 117 Y CA -0.267 57.806 58.100 -0.044 0.000 1.251 117 Y CB 0.819 39.259 38.460 -0.033 0.000 1.176 117 Y HN -0.184 nan 8.280 nan 0.000 0.522 118 I N 0.663 121.306 120.570 0.122 0.000 2.439 118 I HA 0.343 4.514 4.170 0.001 0.000 0.283 118 I C -1.334 174.817 176.117 0.057 0.000 1.023 118 I CA -0.485 60.897 61.300 0.135 0.000 1.100 118 I CB 1.434 39.579 38.000 0.242 0.000 1.238 118 I HN 0.052 nan 8.210 nan 0.000 0.445 119 H N 7.178 126.125 119.070 -0.204 0.000 3.137 119 H HA 0.346 4.903 4.556 0.001 0.000 0.336 119 H C -2.917 172.300 175.328 -0.185 0.000 1.055 119 H CA -0.782 55.026 56.048 -0.401 0.000 1.349 119 H CB 2.886 32.527 29.762 -0.201 0.000 1.939 119 H HN 0.231 nan 8.280 nan 0.000 0.487 120 P HA 0.103 nan 4.420 nan 0.000 0.274 120 P C -0.459 176.861 177.300 0.034 0.000 1.231 120 P CA -0.307 62.669 63.100 -0.206 0.000 0.790 120 P CB 1.739 33.254 31.700 -0.308 0.000 0.951 121 V N 2.148 122.050 119.914 -0.020 0.000 2.997 121 V HA 0.241 4.361 4.120 0.001 0.000 0.311 121 V C -0.040 175.890 176.094 -0.274 0.000 1.066 121 V CA -0.437 61.630 62.300 -0.388 0.000 1.039 121 V CB 1.280 32.579 31.823 -0.873 0.000 1.081 121 V HN 0.700 nan 8.190 nan 0.000 0.467 122 C N 4.787 123.854 119.300 -0.389 0.000 2.459 122 C HA 0.497 4.958 4.460 0.001 0.000 0.374 122 C C 0.190 175.127 174.990 -0.088 0.000 1.241 122 C CA -0.892 57.944 59.018 -0.304 0.000 2.352 122 C CB -0.012 27.286 27.740 -0.737 0.000 2.490 122 C HN 0.705 nan 8.230 nan 0.000 0.583 123 L N 4.541 125.804 121.223 0.067 0.000 2.334 123 L HA 0.403 4.743 4.340 0.001 0.000 0.277 123 L C -1.802 175.282 176.870 0.356 0.000 1.075 123 L CA -1.287 53.673 54.840 0.200 0.000 0.804 123 L CB 0.879 43.025 42.059 0.145 0.000 1.174 123 L HN 0.465 nan 8.230 nan 0.000 0.438 124 P HA 0.132 nan 4.420 nan 0.000 0.274 124 P C -1.524 175.858 177.300 0.138 0.000 1.231 124 P CA -0.494 62.694 63.100 0.146 0.000 0.790 124 P CB 0.875 32.589 31.700 0.022 0.000 0.951 125 D N -0.347 120.011 120.400 -0.070 0.000 2.387 125 D HA 0.265 4.905 4.640 0.001 0.000 0.255 125 D C 1.471 177.463 176.300 -0.513 0.000 1.081 125 D CA -0.902 53.041 54.000 -0.095 0.000 0.994 125 D CB 0.931 41.701 40.800 -0.050 0.000 1.127 125 D HN 0.199 nan 8.370 nan 0.000 0.513 126 R N -0.149 120.040 120.500 -0.518 0.000 2.133 126 R HA -0.304 4.036 4.340 0.001 0.000 0.245 126 R C 1.735 177.736 176.300 -0.498 0.000 1.137 126 R CA 2.114 57.773 56.100 -0.736 0.000 0.947 126 R CB -0.203 29.979 30.300 -0.197 0.000 0.865 126 R HN 0.671 nan 8.270 nan 0.000 0.437 127 E N -0.250 119.769 120.200 -0.302 0.000 2.107 127 E HA -0.042 4.309 4.350 0.001 0.000 0.191 127 E C -0.261 176.173 176.600 -0.277 0.000 0.982 127 E CA 1.093 57.351 56.400 -0.238 0.000 0.809 127 E CB 0.105 29.713 29.700 -0.154 0.000 0.756 127 E HN 0.231 nan 8.360 nan 0.000 0.459 128 T N 2.054 116.401 114.554 -0.346 0.000 2.758 128 T HA 0.060 4.411 4.350 0.001 0.000 0.281 128 T C 0.376 174.844 174.700 -0.388 0.000 0.963 128 T CA 0.418 62.264 62.100 -0.424 0.000 1.201 128 T CB 0.456 68.912 68.868 -0.688 0.000 0.906 128 T HN 0.216 nan 8.240 nan 0.000 0.528 129 L N 2.636 123.792 121.223 -0.112 0.000 2.208 129 L HA -0.108 4.232 4.340 0.001 0.000 0.478 129 L C 0.542 177.324 176.870 -0.147 0.000 0.724 129 L CA 0.709 55.544 54.840 -0.009 0.000 2.975 129 L CB -1.187 40.834 42.059 -0.063 0.000 0.837 129 L HN 0.582 nan 8.230 nan 0.000 0.703 130 L N 2.376 123.447 121.223 -0.254 0.000 2.437 130 L HA 0.345 4.685 4.340 0.001 0.000 0.243 130 L C 0.471 177.110 176.870 -0.385 0.000 1.346 130 L CA 1.007 55.641 54.840 -0.342 0.000 1.233 130 L CB -0.356 41.488 42.059 -0.359 0.000 1.436 130 L HN 0.204 nan 8.230 nan 0.000 0.416 131 Q N 1.748 121.224 119.800 -0.540 0.000 2.365 131 Q HA 0.659 5.000 4.340 0.001 0.000 0.269 131 Q C -0.158 175.554 176.000 -0.480 0.000 1.061 131 Q CA -0.930 54.496 55.803 -0.628 0.000 0.816 131 Q CB 2.004 30.088 28.738 -1.090 0.000 1.325 131 Q HN 0.528 nan 8.270 nan 0.000 0.446 132 A N 0.895 123.536 122.820 -0.298 0.000 2.567 132 A HA 0.395 4.716 4.320 0.001 0.000 0.240 132 A C 1.206 178.730 177.584 -0.100 0.000 1.053 132 A CA 1.262 53.195 52.037 -0.174 0.000 0.755 132 A CB -0.591 18.332 19.000 -0.129 0.000 0.978 132 A HN 1.055 nan 8.150 nan 0.000 0.507 133 G N 0.872 109.660 108.800 -0.021 0.000 2.317 133 G HA2 -0.222 3.739 3.960 0.001 0.000 0.227 133 G HA3 -0.222 3.739 3.960 0.001 0.000 0.227 133 G C 0.122 175.162 174.900 0.234 0.000 1.042 133 G CA 0.265 45.419 45.100 0.090 0.000 0.623 133 G HN 0.802 nan 8.290 nan 0.000 0.509 134 Y N 2.312 122.572 120.300 -0.066 0.000 2.425 134 Y HA 0.536 5.087 4.550 0.001 0.000 0.331 134 Y C 1.181 177.056 175.900 -0.041 0.000 1.157 134 Y CA -0.689 57.375 58.100 -0.060 0.000 1.372 134 Y CB 0.540 38.954 38.460 -0.077 0.000 1.253 134 Y HN 0.176 nan 8.280 nan 0.000 0.536 135 K N 1.785 122.234 120.400 0.081 0.000 2.130 135 K HA 0.646 4.967 4.320 0.001 0.000 0.268 135 K C 0.414 176.991 176.600 -0.040 0.000 0.983 135 K CA -0.510 55.793 56.287 0.027 0.000 0.893 135 K CB 1.395 33.891 32.500 -0.008 0.000 1.066 135 K HN 0.852 nan 8.250 nan 0.000 0.450 136 G N 1.119 109.815 108.800 -0.173 0.000 3.175 136 G HA2 0.562 4.522 3.960 0.001 0.000 0.255 136 G HA3 0.562 4.522 3.960 0.001 0.000 0.255 136 G C -1.340 173.176 174.900 -0.640 0.000 1.352 136 G CA -0.617 44.106 45.100 -0.627 0.000 1.037 136 G HN 0.516 nan 8.290 nan 0.000 0.556 137 R N -0.951 119.123 120.500 -0.710 0.000 2.621 137 R HA 0.610 4.951 4.340 0.001 0.000 0.284 137 R C -1.783 174.367 176.300 -0.250 0.000 0.998 137 R CA -0.436 55.487 56.100 -0.295 0.000 0.895 137 R CB 2.269 32.534 30.300 -0.058 0.000 1.195 137 R HN 0.361 nan 8.270 nan 0.000 0.450 138 V N 2.736 122.607 119.914 -0.071 0.000 2.604 138 V HA 0.565 4.685 4.120 0.001 0.000 0.305 138 V C -0.271 175.839 176.094 0.026 0.000 1.043 138 V CA -0.665 61.673 62.300 0.063 0.000 0.888 138 V CB 1.941 33.892 31.823 0.213 0.000 0.995 138 V HN 0.989 nan 8.190 nan 0.000 0.429 139 T N 0.326 114.891 114.554 0.019 0.000 2.900 139 T HA 0.965 5.315 4.350 0.001 0.000 0.295 139 T C -0.184 174.434 174.700 -0.137 0.000 1.044 139 T CA -0.293 61.749 62.100 -0.096 0.000 0.995 139 T CB 2.113 70.881 68.868 -0.167 0.000 1.072 139 T HN 1.499 nan 8.240 nan 0.000 0.473 140 G N -0.113 108.517 108.800 -0.282 0.000 2.328 140 G HA2 0.386 4.347 3.960 0.001 0.000 0.295 140 G HA3 0.386 4.347 3.960 0.001 0.000 0.295 140 G C -1.263 173.442 174.900 -0.325 0.000 1.413 140 G CA -0.849 44.061 45.100 -0.316 0.000 0.817 140 G HN 0.659 nan 8.290 nan 0.000 0.546 141 W N 1.047 122.383 121.300 0.061 0.000 3.102 141 W HA 0.400 5.061 4.660 0.001 0.000 0.401 141 W C 1.005 177.563 176.519 0.066 0.000 1.070 141 W CA -0.055 57.317 57.345 0.045 0.000 1.921 141 W CB 0.814 30.299 29.460 0.042 0.000 1.118 141 W HN 0.793 nan 8.180 nan 0.000 0.647 142 G N 1.051 110.007 108.800 0.260 0.000 2.563 142 G HA2 0.124 4.085 3.960 0.001 0.000 0.283 142 G HA3 0.124 4.085 3.960 0.001 0.000 0.283 142 G C 0.027 175.035 174.900 0.180 0.000 1.309 142 G CA -0.737 44.496 45.100 0.221 0.000 1.022 142 G HN 0.057 nan 8.290 nan 0.000 0.501 143 N N -0.788 118.022 118.700 0.183 0.000 2.441 143 N HA 0.035 4.775 4.740 0.001 0.000 0.251 143 N C 1.202 176.790 175.510 0.130 0.000 1.242 143 N CA -0.359 52.786 53.050 0.157 0.000 0.898 143 N CB 1.245 39.839 38.487 0.179 0.000 1.100 143 N HN 0.276 nan 8.380 nan 0.000 0.443 144 L N 0.687 121.972 121.223 0.103 0.000 2.418 144 L HA 0.088 4.429 4.340 0.001 0.000 0.218 144 L C 0.457 177.365 176.870 0.064 0.000 1.125 144 L CA 0.973 55.858 54.840 0.075 0.000 0.835 144 L CB -0.102 41.995 42.059 0.063 0.000 0.953 144 L HN 0.472 nan 8.230 nan 0.000 0.454 145 K N -0.098 120.349 120.400 0.078 0.000 2.527 145 K HA 0.201 4.521 4.320 0.001 0.000 0.260 145 K C -0.787 175.872 176.600 0.098 0.000 0.937 145 K CA -0.683 55.644 56.287 0.066 0.000 0.826 145 K CB 2.535 35.069 32.500 0.057 0.000 1.359 145 K HN -0.156 nan 8.250 nan 0.000 0.434 146 E N 0.966 121.211 120.200 0.073 0.000 2.529 146 E HA -0.049 4.302 4.350 0.001 0.000 0.259 146 E C -0.368 176.375 176.600 0.238 0.000 0.966 146 E CA 0.684 57.157 56.400 0.122 0.000 0.937 146 E CB 0.490 30.208 29.700 0.030 0.000 0.923 146 E HN 0.511 nan 8.360 nan 0.000 0.468 147 T N 4.373 119.202 114.554 0.457 0.000 3.044 147 T HA 0.087 4.437 4.350 0.001 0.000 0.260 147 T C 0.646 175.577 174.700 0.385 0.000 1.019 147 T CA -0.455 61.856 62.100 0.352 0.000 0.921 147 T CB 0.040 69.041 68.868 0.223 0.000 1.053 147 T HN 0.579 nan 8.240 nan 0.000 0.533 148 W N 1.935 123.259 121.300 0.041 0.000 3.077 148 W HA 0.061 4.721 4.660 0.001 0.000 0.245 148 W C 1.241 177.779 176.519 0.031 0.000 1.316 148 W CA -0.709 56.659 57.345 0.039 0.000 1.537 148 W CB -0.092 29.396 29.460 0.047 0.000 1.131 148 W HN 0.247 nan 8.180 nan 0.000 0.695 149 K N -0.073 120.348 120.400 0.035 0.000 3.607 149 K HA -0.355 3.965 4.320 0.001 0.000 0.199 149 K C 1.571 178.199 176.600 0.046 0.000 0.890 149 K CA 2.570 58.879 56.287 0.037 0.000 0.605 149 K CB -1.530 30.991 32.500 0.035 0.000 1.960 149 K HN 0.393 nan 8.250 nan 0.000 0.554 150 G N -0.831 108.002 108.800 0.054 0.000 4.610 150 G HA2 -0.409 3.551 3.960 0.001 0.000 0.323 150 G HA3 -0.409 3.551 3.960 0.001 0.000 0.323 150 G C -0.171 174.775 174.900 0.077 0.000 1.377 150 G CA 0.745 45.884 45.100 0.065 0.000 1.023 150 G HN 0.405 nan 8.290 nan 0.000 0.755 151 Q N 1.638 121.481 119.800 0.073 0.000 2.365 151 Q HA 0.600 4.940 4.340 0.001 0.000 0.269 151 Q C -2.498 173.553 176.000 0.084 0.000 1.061 151 Q CA -1.751 54.105 55.803 0.088 0.000 0.816 151 Q CB 3.077 31.864 28.738 0.082 0.000 1.325 151 Q HN 0.504 nan 8.270 nan 0.000 0.446 152 P HA 0.089 nan 4.420 nan 0.000 0.281 152 P C -0.177 177.184 177.300 0.102 0.000 1.264 152 P CA -0.399 62.759 63.100 0.097 0.000 0.824 152 P CB 1.535 33.298 31.700 0.106 0.000 1.092 153 S N -0.185 115.557 115.700 0.069 0.000 2.470 153 S HA 0.127 4.598 4.470 0.001 0.000 0.222 153 S C 0.843 175.478 174.600 0.059 0.000 1.024 153 S CA 0.152 58.386 58.200 0.056 0.000 0.931 153 S CB -0.176 63.043 63.200 0.031 0.000 0.791 153 S HN 0.272 nan 8.310 nan 0.000 0.513 154 V N 1.771 121.701 119.914 0.028 0.000 2.919 154 V HA 0.484 4.605 4.120 0.001 0.000 0.316 154 V C -0.297 175.773 176.094 -0.040 0.000 1.077 154 V CA -1.275 60.964 62.300 -0.102 0.000 0.977 154 V CB 1.819 33.504 31.823 -0.231 0.000 1.039 154 V HN 0.509 nan 8.190 nan 0.000 0.441 155 L N 4.268 125.381 121.223 -0.183 0.000 2.678 155 L HA 0.020 4.361 4.340 0.001 0.000 0.285 155 L C 0.195 176.863 176.870 -0.337 0.000 1.233 155 L CA 1.138 55.631 54.840 -0.579 0.000 0.920 155 L CB 0.061 41.738 42.059 -0.637 0.000 1.176 155 L HN 0.622 nan 8.230 nan 0.000 0.495 156 Q N 3.928 123.538 119.800 -0.317 0.000 2.241 156 Q HA 0.656 4.997 4.340 0.001 0.000 0.262 156 Q C -1.001 174.910 176.000 -0.148 0.000 1.014 156 Q CA -0.630 55.079 55.803 -0.158 0.000 0.885 156 Q CB 2.321 31.011 28.738 -0.081 0.000 1.311 156 Q HN 0.545 nan 8.270 nan 0.000 0.461 157 V N 0.265 120.131 119.914 -0.081 0.000 2.971 157 V HA 0.758 4.879 4.120 0.001 0.000 0.309 157 V C -1.587 174.500 176.094 -0.012 0.000 1.130 157 V CA -0.665 61.598 62.300 -0.062 0.000 0.964 157 V CB 2.356 34.135 31.823 -0.074 0.000 1.029 157 V HN 0.527 nan 8.190 nan 0.000 0.427 158 V N 5.430 125.350 119.914 0.010 0.000 2.932 158 V HA 0.662 4.782 4.120 0.001 0.000 0.307 158 V C -1.259 174.863 176.094 0.047 0.000 1.147 158 V CA -0.723 61.606 62.300 0.048 0.000 0.951 158 V CB 2.736 34.608 31.823 0.082 0.000 1.031 158 V HN 1.003 nan 8.190 nan 0.000 0.426 159 N N 5.814 124.557 118.700 0.072 0.000 2.426 159 N HA 0.677 5.417 4.740 0.001 0.000 0.275 159 N C -1.142 174.426 175.510 0.097 0.000 1.019 159 N CA -0.132 52.949 53.050 0.052 0.000 0.941 159 N CB 1.701 40.229 38.487 0.067 0.000 1.123 159 N HN 0.560 nan 8.380 nan 0.000 0.486 160 L N 2.792 124.026 121.223 0.018 0.000 2.408 160 L HA 0.546 4.886 4.340 0.001 0.000 0.268 160 L C -2.364 174.458 176.870 -0.079 0.000 0.986 160 L CA -1.999 52.806 54.840 -0.059 0.000 0.820 160 L CB 3.008 45.121 42.059 0.091 0.000 1.303 160 L HN 0.253 nan 8.230 nan 0.000 0.411 161 P HA 0.162 nan 4.420 nan 0.000 0.278 161 P C -0.584 176.692 177.300 -0.039 0.000 1.238 161 P CA -0.392 62.632 63.100 -0.127 0.000 0.794 161 P CB 0.752 32.321 31.700 -0.219 0.000 0.955 162 I N 2.341 122.922 120.570 0.017 0.000 2.710 162 I HA 0.035 4.205 4.170 0.001 0.000 0.286 162 I C 0.822 176.873 176.117 -0.111 0.000 1.181 162 I CA 0.013 61.279 61.300 -0.056 0.000 1.430 162 I CB -0.101 37.818 38.000 -0.136 0.000 1.367 162 I HN 0.099 nan 8.210 nan 0.000 0.577 163 V N 5.346 125.164 119.914 -0.159 0.000 2.850 163 V HA 0.246 4.366 4.120 0.001 0.000 0.315 163 V C 0.364 176.344 176.094 -0.190 0.000 1.064 163 V CA -0.981 61.183 62.300 -0.227 0.000 0.979 163 V CB 1.828 33.377 31.823 -0.455 0.000 1.039 163 V HN 0.774 nan 8.190 nan 0.000 0.452 164 E N 3.727 123.827 120.200 -0.166 0.000 2.383 164 E HA 0.164 4.515 4.350 0.001 0.000 0.264 164 E C 0.661 177.200 176.600 -0.102 0.000 1.050 164 E CA -0.423 55.906 56.400 -0.117 0.000 0.896 164 E CB 0.837 30.487 29.700 -0.083 0.000 0.982 164 E HN 0.451 nan 8.360 nan 0.000 0.424 165 R N 1.337 121.807 120.500 -0.050 0.000 2.096 165 R HA -0.131 4.209 4.340 0.001 0.000 0.240 165 R C -0.608 175.697 176.300 0.008 0.000 1.139 165 R CA 1.947 58.045 56.100 -0.004 0.000 0.952 165 R CB -1.505 28.810 30.300 0.025 0.000 0.854 165 R HN 0.543 nan 8.270 nan 0.000 0.436 166 P HA -0.145 nan 4.420 nan 0.000 0.216 166 P C 1.708 179.014 177.300 0.010 0.000 1.150 166 P CA 1.283 64.391 63.100 0.012 0.000 0.837 166 P CB -0.245 31.459 31.700 0.006 0.000 0.786 167 V N -0.425 119.467 119.914 -0.036 0.000 2.548 167 V HA -0.191 3.930 4.120 0.001 0.000 0.249 167 V C 2.294 178.348 176.094 -0.066 0.000 1.055 167 V CA 1.950 64.218 62.300 -0.053 0.000 1.065 167 V CB -1.502 30.261 31.823 -0.099 0.000 0.681 167 V HN 0.099 nan 8.190 nan 0.000 0.462 168 c N 1.605 120.133 118.600 -0.120 0.000 2.413 168 c HA -0.115 4.455 4.570 0.001 0.000 0.276 168 c C 2.752 176.997 174.090 0.259 0.000 1.236 168 c CA 1.689 58.027 56.329 0.014 0.000 1.735 168 c CB -1.192 41.340 42.510 0.037 0.000 2.031 168 c HN 0.778 nan 8.230 nan 0.000 0.474 169 K N 1.389 121.895 120.400 0.177 0.000 2.103 169 K HA -0.132 4.188 4.320 0.001 0.000 0.204 169 K C 1.044 177.732 176.600 0.146 0.000 1.052 169 K CA 2.026 58.417 56.287 0.173 0.000 0.945 169 K CB -0.914 31.661 32.500 0.125 0.000 0.722 169 K HN 0.331 nan 8.250 nan 0.000 0.443 170 D N 1.237 121.709 120.400 0.120 0.000 2.378 170 D HA -0.064 4.577 4.640 0.001 0.000 0.222 170 D C 1.515 177.904 176.300 0.148 0.000 0.980 170 D CA 1.161 55.228 54.000 0.112 0.000 0.907 170 D CB 0.116 40.968 40.800 0.086 0.000 0.899 170 D HN 0.495 nan 8.370 nan 0.000 0.527 171 S N -1.727 114.104 115.700 0.218 0.000 2.528 171 S HA 0.043 4.513 4.470 0.001 0.000 0.219 171 S C 0.976 175.715 174.600 0.232 0.000 0.985 171 S CA -0.058 58.299 58.200 0.262 0.000 0.914 171 S CB 0.451 63.918 63.200 0.446 0.000 0.776 171 S HN 0.083 nan 8.310 nan 0.000 0.526 172 T N 0.187 114.872 114.554 0.217 0.000 2.896 172 T HA 0.502 4.852 4.350 0.001 0.000 0.297 172 T C -0.097 174.667 174.700 0.106 0.000 1.108 172 T CA -0.861 61.349 62.100 0.183 0.000 1.004 172 T CB 1.634 70.650 68.868 0.246 0.000 1.159 172 T HN 0.161 nan 8.240 nan 0.000 0.499 173 R N 1.532 122.072 120.500 0.066 0.000 2.317 173 R HA 0.288 4.628 4.340 0.001 0.000 0.208 173 R C 0.443 176.728 176.300 -0.024 0.000 0.914 173 R CA -0.098 56.014 56.100 0.020 0.000 1.060 173 R CB 0.078 30.379 30.300 0.002 0.000 1.015 173 R HN 0.432 nan 8.270 nan 0.000 0.498 174 I N 1.787 122.329 120.570 -0.046 0.000 2.529 174 I HA 0.057 4.228 4.170 0.001 0.000 0.284 174 I C 0.791 176.853 176.117 -0.093 0.000 1.082 174 I CA -0.404 60.805 61.300 -0.151 0.000 1.406 174 I CB 0.690 38.460 38.000 -0.383 0.000 1.405 174 I HN 0.029 nan 8.210 nan 0.000 0.548 175 R N 6.037 126.473 120.500 -0.108 0.000 2.399 175 R HA 0.169 4.510 4.340 0.001 0.000 0.324 175 R C -0.488 175.791 176.300 -0.034 0.000 1.030 175 R CA -0.468 55.597 56.100 -0.059 0.000 0.984 175 R CB 0.211 30.469 30.300 -0.069 0.000 0.961 175 R HN 0.364 nan 8.270 nan 0.000 0.433 176 I N 4.350 124.937 120.570 0.028 0.000 2.474 176 I HA 0.055 4.225 4.170 0.001 0.000 0.287 176 I C 1.203 177.373 176.117 0.087 0.000 1.048 176 I CA 0.209 61.566 61.300 0.096 0.000 1.383 176 I CB 1.013 39.117 38.000 0.172 0.000 1.412 176 I HN 0.699 nan 8.210 nan 0.000 0.531 177 T N 0.849 115.468 114.554 0.109 0.000 2.919 177 T HA 0.347 4.698 4.350 0.001 0.000 0.282 177 T C 0.620 175.380 174.700 0.100 0.000 1.020 177 T CA -0.658 61.487 62.100 0.074 0.000 0.994 177 T CB 1.646 70.538 68.868 0.040 0.000 1.180 177 T HN 0.452 nan 8.240 nan 0.000 0.566 178 D N 0.409 120.843 120.400 0.058 0.000 2.348 178 D HA 0.000 4.641 4.640 0.001 0.000 0.216 178 D C 0.948 177.269 176.300 0.036 0.000 0.970 178 D CA 0.457 54.486 54.000 0.048 0.000 0.889 178 D CB -0.133 40.662 40.800 -0.008 0.000 0.912 178 D HN 0.450 nan 8.370 nan 0.000 0.524 179 N N 0.152 118.887 118.700 0.058 0.000 2.421 179 N HA 0.060 4.800 4.740 0.001 0.000 0.201 179 N C 0.185 175.837 175.510 0.237 0.000 1.198 179 N CA 0.280 53.391 53.050 0.102 0.000 0.838 179 N CB 0.412 38.928 38.487 0.047 0.000 1.011 179 N HN 0.291 nan 8.380 nan 0.000 0.463 180 M N 0.074 119.841 119.600 0.279 0.000 2.572 180 M HA 0.446 4.926 4.480 0.001 0.000 0.299 180 M C -1.063 175.447 176.300 0.350 0.000 1.205 180 M CA -1.047 54.422 55.300 0.281 0.000 0.876 180 M CB 2.440 35.232 32.600 0.320 0.000 1.728 180 M HN -0.064 nan 8.290 nan 0.000 0.458 181 F N 0.017 120.056 119.950 0.149 0.000 2.620 181 F HA 0.926 5.453 4.527 0.001 0.000 0.320 181 F C -0.700 175.006 175.800 -0.156 0.000 1.069 181 F CA -1.418 56.585 58.000 0.005 0.000 0.953 181 F CB 0.800 39.737 39.000 -0.105 0.000 1.322 181 F HN 0.794 nan 8.300 nan 0.000 0.479 182 c N 1.476 119.963 118.600 -0.188 0.000 2.595 182 c HA 1.019 5.589 4.570 0.001 0.000 0.338 182 c C -0.452 173.515 174.090 -0.206 0.000 1.219 182 c CA -0.119 55.885 56.329 -0.541 0.000 1.811 182 c CB 0.721 42.493 42.510 -1.228 0.000 2.313 182 c HN 1.463 nan 8.230 nan 0.000 0.499 183 A N 1.179 123.919 122.820 -0.132 0.000 2.520 183 A HA 0.711 5.031 4.320 0.001 0.000 0.298 183 A C -1.420 176.232 177.584 0.113 0.000 1.051 183 A CA -0.487 51.550 52.037 0.000 0.000 0.690 183 A CB 0.554 19.560 19.000 0.010 0.000 1.281 183 A HN 0.905 nan 8.150 nan 0.000 0.402 184 Y N 1.250 121.648 120.300 0.164 0.000 2.497 184 Y HA 0.153 4.703 4.550 0.001 0.000 0.334 184 Y C 1.564 177.578 175.900 0.191 0.000 1.199 184 Y CA 0.533 58.719 58.100 0.143 0.000 1.425 184 Y CB 0.837 39.341 38.460 0.074 0.000 1.291 184 Y HN 0.839 nan 8.280 nan 0.000 0.562 185 K N 1.767 122.373 120.400 0.344 0.000 2.283 185 K HA -0.085 4.236 4.320 0.001 0.000 0.202 185 K C -0.111 176.591 176.600 0.170 0.000 1.048 185 K CA 0.533 56.985 56.287 0.275 0.000 0.948 185 K CB -0.122 32.503 32.500 0.208 0.000 0.742 185 K HN 0.562 nan 8.250 nan 0.000 0.458 186 K N 0.767 120.972 120.400 -0.325 0.000 3.123 186 K HA -0.285 4.035 4.320 0.001 0.000 0.482 186 K C -0.302 175.986 176.600 -0.521 0.000 2.315 186 K CA 1.088 57.031 56.287 -0.573 0.000 1.724 186 K CB -0.193 31.643 32.500 -1.107 0.000 0.909 186 K HN 0.190 nan 8.250 nan 0.000 0.358 187 R N 0.083 120.401 120.500 -0.304 0.000 3.006 187 R HA 0.779 5.120 4.340 0.001 0.000 0.235 187 R C -0.021 176.321 176.300 0.069 0.000 1.362 187 R CA -0.672 55.390 56.100 -0.064 0.000 1.067 187 R CB 1.820 32.096 30.300 -0.041 0.000 1.396 187 R HN 0.860 nan 8.270 nan 0.000 0.504 188 G N 0.629 109.491 108.800 0.103 0.000 2.453 188 G HA2 0.206 4.167 3.960 0.001 0.000 0.665 188 G HA3 0.206 4.167 3.960 0.001 0.000 0.665 188 G C -1.954 173.019 174.900 0.123 0.000 1.411 188 G CA -0.643 44.528 45.100 0.119 0.000 0.889 188 G HN 0.582 nan 8.290 nan 0.000 0.651 189 D N -0.677 119.775 120.400 0.087 0.000 2.710 189 D HA 0.759 5.399 4.640 0.001 0.000 0.276 189 D C 0.456 176.805 176.300 0.082 0.000 1.267 189 D CA 0.684 54.729 54.000 0.075 0.000 0.772 189 D CB 1.503 42.297 40.800 -0.009 0.000 1.299 189 D HN 1.250 nan 8.370 nan 0.000 0.421 190 A N -0.017 122.863 122.820 0.101 0.000 2.310 190 A HA 0.687 5.007 4.320 0.001 0.000 0.260 190 A C 0.137 177.760 177.584 0.064 0.000 1.112 190 A CA 0.020 52.121 52.037 0.107 0.000 0.804 190 A CB 0.425 19.512 19.000 0.144 0.000 1.081 190 A HN 0.722 nan 8.150 nan 0.000 0.499 191 c N -1.531 117.164 118.600 0.159 0.000 3.272 191 c HA 0.486 5.057 4.570 0.001 0.000 0.363 191 c C -0.569 173.807 174.090 0.476 0.000 1.514 191 c CA -0.598 55.880 56.329 0.248 0.000 1.185 191 c CB 0.876 43.488 42.510 0.170 0.000 1.716 191 c HN 0.982 nan 8.230 nan 0.000 0.440 192 E N 0.161 120.771 120.200 0.683 0.000 2.452 192 E HA 0.358 4.709 4.350 0.001 0.000 0.261 192 E C 1.111 177.858 176.600 0.244 0.000 0.987 192 E CA 1.855 58.477 56.400 0.370 0.000 0.926 192 E CB 0.661 30.468 29.700 0.177 0.000 0.934 192 E HN 1.554 nan 8.360 nan 0.000 0.452 193 G N 4.933 113.852 108.800 0.197 0.000 2.268 193 G HA2 -0.275 3.685 3.960 0.001 0.000 0.240 193 G HA3 -0.275 3.685 3.960 0.001 0.000 0.240 193 G C 0.736 175.772 174.900 0.227 0.000 1.010 193 G CA 0.430 45.647 45.100 0.195 0.000 0.618 193 G HN 0.588 nan 8.290 nan 0.000 0.516 194 D N 1.283 121.823 120.400 0.232 0.000 2.289 194 D HA 0.129 4.770 4.640 0.001 0.000 0.207 194 D C 1.664 178.092 176.300 0.214 0.000 0.966 194 D CA 1.000 55.128 54.000 0.213 0.000 0.868 194 D CB -0.147 40.770 40.800 0.194 0.000 0.943 194 D HN 0.530 nan 8.370 nan 0.000 0.514 195 S N -0.446 115.395 115.700 0.236 0.000 2.558 195 S HA 0.303 4.773 4.470 0.001 0.000 0.287 195 S C 1.652 176.341 174.600 0.148 0.000 1.321 195 S CA 0.375 58.719 58.200 0.240 0.000 1.048 195 S CB 1.005 64.432 63.200 0.379 0.000 0.844 195 S HN 0.440 nan 8.310 nan 0.000 0.512 196 G N 1.336 110.211 108.800 0.125 0.000 2.253 196 G HA2 -0.190 3.771 3.960 0.001 0.000 0.251 196 G HA3 -0.190 3.771 3.960 0.001 0.000 0.251 196 G C 0.459 175.460 174.900 0.168 0.000 0.998 196 G CA 0.101 45.260 45.100 0.098 0.000 0.621 196 G HN 1.215 nan 8.290 nan 0.000 0.524 197 G N 0.477 109.394 108.800 0.195 0.000 2.621 197 G HA2 0.590 4.551 3.960 0.001 0.000 0.271 197 G HA3 0.590 4.551 3.960 0.001 0.000 0.271 197 G C -2.426 172.626 174.900 0.254 0.000 1.236 197 G CA -0.578 44.651 45.100 0.214 0.000 0.958 197 G HN 0.266 nan 8.290 nan 0.000 0.512 198 P HA 0.209 nan 4.420 nan 0.000 0.276 198 P C -1.053 176.436 177.300 0.315 0.000 1.235 198 P CA -0.174 63.087 63.100 0.268 0.000 0.772 198 P CB 0.694 32.547 31.700 0.255 0.000 0.871 199 F N 5.677 125.723 119.950 0.161 0.000 2.404 199 F HA 0.465 4.992 4.527 0.001 0.000 0.354 199 F C -0.528 175.328 175.800 0.093 0.000 1.122 199 F CA -0.735 57.308 58.000 0.073 0.000 1.080 199 F CB 0.761 39.683 39.000 -0.129 0.000 1.131 199 F HN 0.154 nan 8.300 nan 0.000 0.471 200 V N 4.735 124.578 119.914 -0.119 0.000 2.864 200 V HA 0.704 4.824 4.120 0.001 0.000 0.314 200 V C -0.707 175.403 176.094 0.028 0.000 1.073 200 V CA -0.981 61.350 62.300 0.052 0.000 0.956 200 V CB 2.028 33.916 31.823 0.108 0.000 1.023 200 V HN 0.858 nan 8.190 nan 0.000 0.435 201 M N 2.344 122.028 119.600 0.140 0.000 2.572 201 M HA 0.560 5.040 4.480 0.001 0.000 0.299 201 M C -0.869 175.373 176.300 -0.097 0.000 1.205 201 M CA -0.646 54.678 55.300 0.041 0.000 0.876 201 M CB 2.856 35.456 32.600 -0.000 0.000 1.728 201 M HN 0.793 nan 8.290 nan 0.000 0.458 202 K N 0.940 121.058 120.400 -0.470 0.000 2.240 202 K HA 0.360 4.680 4.320 0.001 0.000 0.271 202 K C 0.195 176.562 176.600 -0.388 0.000 1.018 202 K CA -0.152 55.640 56.287 -0.826 0.000 0.874 202 K CB 1.685 33.313 32.500 -1.454 0.000 1.098 202 K HN 0.754 nan 8.250 nan 0.000 0.458 203 S N 3.586 119.171 115.700 -0.192 0.000 2.154 203 S HA -0.155 4.315 4.470 0.001 0.000 0.154 203 S C 0.815 175.321 174.600 -0.157 0.000 1.392 203 S CA 1.217 59.344 58.200 -0.121 0.000 2.418 203 S CB -0.455 62.751 63.200 0.010 0.000 0.325 203 S HN 1.021 nan 8.310 nan 0.000 0.348 204 N N 1.145 119.834 118.700 -0.019 0.000 2.139 204 N HA -0.358 4.383 4.740 0.001 0.000 0.233 204 N C -0.256 175.245 175.510 -0.015 0.000 1.321 204 N CA 1.030 54.080 53.050 0.000 0.000 0.801 204 N CB -1.533 36.979 38.487 0.041 0.000 1.254 204 N HN 0.637 nan 8.380 nan 0.000 0.625 205 N N -1.326 117.338 118.700 -0.060 0.000 2.678 205 N HA -0.191 4.550 4.740 0.001 0.000 0.250 205 N C -0.653 174.774 175.510 -0.138 0.000 1.136 205 N CA 1.438 54.419 53.050 -0.113 0.000 0.757 205 N CB -0.860 37.583 38.487 -0.074 0.000 1.135 205 N HN 0.661 nan 8.380 nan 0.000 0.565 206 R N -0.805 119.636 120.500 -0.099 0.000 2.532 206 R HA 0.341 4.682 4.340 0.001 0.000 0.272 206 R C -0.115 176.021 176.300 -0.273 0.000 1.032 206 R CA -0.495 55.520 56.100 -0.142 0.000 1.089 206 R CB 0.584 30.760 30.300 -0.207 0.000 1.098 206 R HN 0.034 nan 8.270 nan 0.000 0.526 207 W N 1.394 122.554 121.300 -0.235 0.000 2.351 207 W HA 0.273 4.933 4.660 0.001 0.000 0.311 207 W C -0.494 175.698 176.519 -0.545 0.000 1.168 207 W CA 0.019 57.186 57.345 -0.297 0.000 1.200 207 W CB 0.448 29.674 29.460 -0.391 0.000 1.221 207 W HN 0.384 nan 8.180 nan 0.000 0.519 208 Y N 1.156 121.435 120.300 -0.036 0.000 2.429 208 Y HA 0.229 4.780 4.550 0.001 0.000 0.342 208 Y C 0.201 176.064 175.900 -0.061 0.000 1.004 208 Y CA -1.362 56.694 58.100 -0.074 0.000 1.075 208 Y CB 1.792 40.221 38.460 -0.052 0.000 1.214 208 Y HN 0.313 nan 8.280 nan 0.000 0.455 209 Q N 3.355 123.188 119.800 0.053 0.000 2.337 209 Q HA 0.195 4.535 4.340 0.001 0.000 0.255 209 Q C 0.049 176.174 176.000 0.210 0.000 0.997 209 Q CA -0.284 55.581 55.803 0.103 0.000 0.925 209 Q CB 0.612 29.383 28.738 0.056 0.000 1.212 209 Q HN 0.760 nan 8.270 nan 0.000 0.436 210 M N 2.056 121.818 119.600 0.271 0.000 2.534 210 M HA 0.270 4.750 4.480 0.001 0.000 0.263 210 M C 0.725 177.226 176.300 0.334 0.000 1.152 210 M CA 0.474 55.912 55.300 0.231 0.000 1.145 210 M CB 0.172 32.849 32.600 0.127 0.000 1.333 210 M HN 0.563 nan 8.290 nan 0.000 0.477 211 G N 0.772 109.859 108.800 0.479 0.000 2.563 211 G HA2 0.723 4.684 3.960 0.001 0.000 0.302 211 G HA3 0.723 4.684 3.960 0.001 0.000 0.302 211 G C -1.155 173.967 174.900 0.370 0.000 1.301 211 G CA -0.571 44.782 45.100 0.423 0.000 0.965 211 G HN 0.128 nan 8.290 nan 0.000 0.480 212 I N 1.022 121.776 120.570 0.307 0.000 2.377 212 I HA 0.222 4.392 4.170 0.001 0.000 0.293 212 I C 0.128 176.419 176.117 0.290 0.000 0.987 212 I CA -1.055 60.423 61.300 0.297 0.000 1.185 212 I CB 2.157 40.289 38.000 0.221 0.000 1.341 212 I HN 0.060 nan 8.210 nan 0.000 0.455 213 V N 5.333 125.427 119.914 0.300 0.000 2.475 213 V HA -0.052 4.068 4.120 0.001 0.000 0.292 213 V C 0.902 177.045 176.094 0.082 0.000 1.003 213 V CA 0.699 63.051 62.300 0.086 0.000 1.120 213 V CB 0.591 32.529 31.823 0.192 0.000 0.937 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.139 120.788 115.700 -0.086 0.000 2.877 214 S HA 0.331 4.801 4.470 0.001 0.000 0.230 214 S C 0.018 174.780 174.600 0.271 0.000 0.999 214 S CA 0.012 58.323 58.200 0.184 0.000 0.866 214 S CB 0.509 63.805 63.200 0.161 0.000 0.819 214 S HN 0.888 nan 8.310 nan 0.000 0.607 215 W N -0.212 121.092 121.300 0.008 0.000 3.005 215 W HA 0.621 5.281 4.660 0.000 0.000 0.343 215 W C -0.649 175.949 176.519 0.131 0.000 1.243 215 W CA -0.550 56.833 57.345 0.062 0.000 1.186 215 W CB 0.341 29.796 29.460 -0.009 0.000 1.453 215 W HN 0.496 nan 8.180 nan 0.000 0.575 216 G N 0.505 109.549 108.800 0.408 0.000 2.506 216 G HA2 0.473 4.434 3.960 0.001 0.000 0.292 216 G HA3 0.473 4.434 3.960 0.001 0.000 0.292 216 G C -2.074 172.995 174.900 0.281 0.000 1.425 216 G CA -0.857 44.336 45.100 0.154 0.000 0.788 216 G HN 0.506 nan 8.290 nan 0.000 0.490 220 c N 0.851 119.020 118.600 -0.719 0.000 3.158 220 c HA 0.744 5.315 4.570 0.001 0.000 0.228 220 c C 0.063 174.001 174.090 -0.252 0.000 2.110 220 c CA -0.558 55.478 56.329 -0.489 0.000 1.407 220 c CB -1.336 40.953 42.510 -0.368 0.000 2.635 220 c HN 0.560 nan 8.230 nan 0.000 0.509 221 R N 0.733 121.136 120.500 -0.161 0.000 3.737 221 R HA 0.099 4.440 4.340 0.001 0.000 0.240 221 R C -1.902 174.311 176.300 -0.145 0.000 1.044 221 R CA -0.471 55.550 56.100 -0.132 0.000 1.164 221 R CB 0.733 30.956 30.300 -0.129 0.000 1.244 221 R HN 0.345 nan 8.270 nan 0.000 0.537 222 D N 0.981 121.319 120.400 -0.104 0.000 2.525 222 D HA 0.062 4.703 4.640 0.001 0.000 0.235 222 D C 1.358 177.578 176.300 -0.134 0.000 1.137 222 D CA 2.202 56.137 54.000 -0.107 0.000 0.868 222 D CB 0.835 41.602 40.800 -0.055 0.000 1.180 222 D HN 0.815 nan 8.370 nan 0.000 0.465 223 G N 1.691 110.379 108.800 -0.186 0.000 2.189 223 G HA2 -0.272 3.688 3.960 0.001 0.000 0.267 223 G HA3 -0.272 3.688 3.960 0.001 0.000 0.267 223 G C 0.413 175.137 174.900 -0.293 0.000 0.975 223 G CA 0.475 45.469 45.100 -0.176 0.000 0.644 223 G HN 0.436 nan 8.290 nan 0.000 0.537 224 K N -0.720 119.422 120.400 -0.429 0.000 2.185 224 K HA 0.766 5.087 4.320 0.001 0.000 0.240 224 K C -0.711 175.401 176.600 -0.814 0.000 0.983 224 K CA -0.604 55.440 56.287 -0.404 0.000 0.873 224 K CB 1.431 33.827 32.500 -0.174 0.000 1.118 224 K HN 0.196 nan 8.250 nan 0.000 0.441 225 Y N -1.589 118.681 120.300 -0.050 0.000 2.581 225 Y HA 0.417 4.967 4.550 0.000 0.000 0.345 225 Y C 0.695 176.393 175.900 -0.336 0.000 1.036 225 Y CA -1.079 56.897 58.100 -0.206 0.000 1.042 225 Y CB 1.858 40.113 38.460 -0.342 0.000 1.289 225 Y HN 0.689 nan 8.280 nan 0.000 0.471 226 G N 0.825 109.512 108.800 -0.188 0.000 2.415 226 G HA2 0.486 4.447 3.960 0.001 0.000 0.269 226 G HA3 0.486 4.447 3.960 0.001 0.000 0.269 226 G C -1.537 172.875 174.900 -0.812 0.000 1.209 226 G CA -0.174 44.696 45.100 -0.384 0.000 0.835 226 G HN 0.305 nan 8.290 nan 0.000 0.534 227 F N 0.350 119.740 119.950 -0.934 0.000 2.469 227 F HA 0.524 5.051 4.527 0.000 0.000 0.332 227 F C -0.470 174.644 175.800 -1.144 0.000 1.103 227 F CA -0.505 56.890 58.000 -1.008 0.000 0.979 227 F CB 2.048 40.162 39.000 -1.477 0.000 1.137 227 F HN 0.320 nan 8.300 nan 0.000 0.463 228 Y N 0.192 120.111 120.300 -0.635 0.000 2.409 228 Y HA 0.389 4.939 4.550 0.001 0.000 0.343 228 Y C 0.276 175.913 175.900 -0.438 0.000 0.973 228 Y CA -1.367 56.341 58.100 -0.653 0.000 1.064 228 Y CB 1.681 39.341 38.460 -1.333 0.000 1.207 228 Y HN 0.453 nan 8.280 nan 0.000 0.452 229 T N 2.953 117.500 114.554 -0.012 0.000 2.902 229 T HA -0.081 4.270 4.350 0.001 0.000 0.301 229 T C -0.142 174.689 174.700 0.219 0.000 1.012 229 T CA 0.069 62.246 62.100 0.128 0.000 1.151 229 T CB -0.192 68.778 68.868 0.171 0.000 0.946 229 T HN 0.464 nan 8.240 nan 0.000 0.542 230 H N 4.203 123.401 119.070 0.213 0.000 3.004 230 H HA 0.180 4.736 4.556 0.001 0.000 0.267 230 H C 0.894 176.386 175.328 0.272 0.000 1.165 230 H CA -0.487 55.771 56.048 0.351 0.000 1.450 230 H CB 0.121 30.067 29.762 0.305 0.000 1.488 230 H HN 0.396 nan 8.280 nan 0.000 0.478 231 V N 6.178 126.343 119.914 0.419 0.000 2.307 231 V HA -0.260 3.860 4.120 0.001 0.000 0.245 231 V C 2.193 178.507 176.094 0.366 0.000 1.045 231 V CA 1.694 64.206 62.300 0.353 0.000 1.024 231 V CB -0.875 31.124 31.823 0.292 0.000 0.651 231 V HN 0.612 nan 8.190 nan 0.000 0.449 232 F N 1.462 121.608 119.950 0.326 0.000 2.091 232 F HA -0.226 4.302 4.527 0.001 0.000 0.299 232 F C 2.563 178.488 175.800 0.209 0.000 1.103 232 F CA 1.835 59.990 58.000 0.258 0.000 1.228 232 F CB -0.369 38.767 39.000 0.228 0.000 0.984 232 F HN -0.015 nan 8.300 nan 0.000 0.477 233 R N -0.037 120.442 120.500 -0.035 0.000 2.241 233 R HA -0.088 4.253 4.340 0.001 0.000 0.224 233 R C 1.563 177.777 176.300 -0.142 0.000 1.101 233 R CA 1.182 57.117 56.100 -0.276 0.000 0.995 233 R CB -0.414 29.706 30.300 -0.300 0.000 0.870 233 R HN 0.373 nan 8.270 nan 0.000 0.463 234 L N -0.068 121.166 121.223 0.017 0.000 2.700 234 L HA 0.127 4.468 4.340 0.001 0.000 0.234 234 L C 1.935 178.904 176.870 0.165 0.000 1.156 234 L CA -0.038 54.884 54.840 0.136 0.000 0.946 234 L CB 0.090 42.281 42.059 0.220 0.000 1.216 234 L HN -0.017 nan 8.230 nan 0.000 0.493 235 K N 1.128 121.517 120.400 -0.018 0.000 2.097 235 K HA -0.196 4.125 4.320 0.001 0.000 0.206 235 K C 2.230 178.819 176.600 -0.018 0.000 1.049 235 K CA 1.088 57.367 56.287 -0.014 0.000 0.933 235 K CB 0.149 32.601 32.500 -0.079 0.000 0.717 235 K HN 0.141 nan 8.250 nan 0.000 0.442 236 K N 0.164 120.542 120.400 -0.036 0.000 2.063 236 K HA -0.218 4.103 4.320 0.001 0.000 0.208 236 K C 1.910 178.523 176.600 0.021 0.000 1.048 236 K CA 1.646 57.925 56.287 -0.014 0.000 0.928 236 K CB -0.393 32.104 32.500 -0.005 0.000 0.713 236 K HN 0.286 nan 8.250 nan 0.000 0.442 237 W N 1.821 123.086 121.300 -0.058 0.000 2.355 237 W HA -0.157 4.504 4.660 0.001 0.000 0.309 237 W C 1.824 178.273 176.519 -0.117 0.000 1.206 237 W CA 1.796 59.087 57.345 -0.089 0.000 1.284 237 W CB -0.407 29.018 29.460 -0.057 0.000 1.145 237 W HN 0.016 nan 8.180 nan 0.000 0.502 238 I N 1.092 121.574 120.570 -0.147 0.000 2.118 238 I HA -0.441 3.729 4.170 0.001 0.000 0.241 238 I C 2.808 178.623 176.117 -0.503 0.000 1.070 238 I CA 2.320 63.366 61.300 -0.424 0.000 1.327 238 I CB -0.970 36.961 38.000 -0.116 0.000 1.034 238 I HN 0.230 nan 8.210 nan 0.000 0.405 239 Q N 1.232 120.848 119.800 -0.307 0.000 2.172 239 Q HA -0.179 4.162 4.340 0.001 0.000 0.200 239 Q C 1.942 177.743 176.000 -0.332 0.000 0.964 239 Q CA 0.954 56.578 55.803 -0.297 0.000 0.855 239 Q CB -0.405 28.232 28.738 -0.167 0.000 0.918 239 Q HN 0.481 nan 8.270 nan 0.000 0.444 240 K N 0.970 121.176 120.400 -0.323 0.000 2.034 240 K HA -0.178 4.143 4.320 0.001 0.000 0.214 240 K C 2.345 178.673 176.600 -0.454 0.000 1.051 240 K CA 2.048 58.137 56.287 -0.330 0.000 0.931 240 K CB -0.476 31.868 32.500 -0.259 0.000 0.715 240 K HN 0.278 nan 8.250 nan 0.000 0.446 241 V N 1.736 121.219 119.914 -0.719 0.000 2.453 241 V HA -0.128 3.993 4.120 0.001 0.000 0.247 241 V C 2.010 177.646 176.094 -0.763 0.000 1.048 241 V CA 1.529 63.354 62.300 -0.791 0.000 1.049 241 V CB -0.558 30.616 31.823 -1.081 0.000 0.672 241 V HN 0.401 nan 8.190 nan 0.000 0.457 242 I N -1.923 118.127 120.570 -0.867 0.000 2.761 242 I HA -0.011 4.159 4.170 0.001 0.000 0.261 242 I C 1.882 177.788 176.117 -0.352 0.000 1.198 242 I CA 1.625 62.411 61.300 -0.857 0.000 1.482 242 I CB -0.778 36.422 38.000 -1.332 0.000 1.100 242 I HN 0.175 nan 8.210 nan 0.000 0.445 243 D N 1.324 121.544 120.400 -0.300 0.000 2.149 243 D HA -0.121 4.519 4.640 0.001 0.000 0.201 243 D C 2.140 178.352 176.300 -0.146 0.000 0.972 243 D CA 1.032 54.931 54.000 -0.168 0.000 0.835 243 D CB -0.164 40.541 40.800 -0.157 0.000 0.966 243 D HN 0.411 nan 8.370 nan 0.000 0.476 244 Q N -0.870 118.799 119.800 -0.219 0.000 2.472 244 Q HA 0.030 4.370 4.340 0.001 0.000 0.208 244 Q C -0.424 175.367 176.000 -0.349 0.000 0.958 244 Q CA 0.436 56.065 55.803 -0.289 0.000 0.932 244 Q CB 0.335 28.897 28.738 -0.294 0.000 1.007 244 Q HN 0.200 nan 8.270 nan 0.000 0.508 245 F N -0.769 119.193 119.950 0.020 0.000 2.915 245 F HA 0.451 4.978 4.527 0.001 0.000 0.350 245 F C 0.426 176.355 175.800 0.215 0.000 1.248 245 F CA -0.616 57.449 58.000 0.109 0.000 1.084 245 F CB 1.999 41.075 39.000 0.127 0.000 1.391 245 F HN -0.069 nan 8.300 nan 0.000 0.548 246 G N 2.559 111.604 108.800 0.408 0.000 3.136 246 G HA2 0.288 4.248 3.960 0.001 0.000 0.221 246 G HA3 0.288 4.248 3.960 0.001 0.000 0.221 246 G C -0.788 174.278 174.900 0.276 0.000 0.961 246 G CA 0.013 45.355 45.100 0.403 0.000 0.983 246 G HN 0.618 nan 8.290 nan 0.000 0.648 247 E N 0.000 120.315 120.200 0.191 0.000 2.725 247 E HA 0.000 4.350 4.350 0.001 0.000 0.291 247 E CA 0.000 56.471 56.400 0.119 0.000 0.976 247 E CB 0.000 29.746 29.700 0.077 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440