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 2znk_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.148 176.117 0.051 0.000 1.063 16 I CA 0.000 61.332 61.300 0.053 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 6.748 126.698 119.914 0.059 0.000 2.394 17 V HA 0.560 4.650 4.120 -0.051 0.000 0.282 17 V C 0.755 176.883 176.094 0.057 0.000 1.031 17 V CA 0.321 62.653 62.300 0.053 0.000 0.881 17 V CB 1.147 33.001 31.823 0.051 0.000 0.982 17 V HN 0.846 nan 8.190 nan 0.000 0.451 18 E N 3.108 123.335 120.200 0.045 0.000 2.694 18 E HA -0.161 4.159 4.350 -0.051 0.000 0.272 18 E C 0.347 176.976 176.600 0.048 0.000 1.040 18 E CA 1.040 57.466 56.400 0.043 0.000 0.809 18 E CB -1.454 28.274 29.700 0.048 0.000 1.389 18 E HN 1.096 nan 8.360 nan 0.000 0.413 19 G N -0.030 108.794 108.800 0.040 0.000 2.641 19 G HA2 0.669 4.598 3.960 -0.051 0.000 0.239 19 G HA3 0.669 4.598 3.960 -0.051 0.000 0.239 19 G C 0.014 174.926 174.900 0.019 0.000 1.402 19 G CA 0.379 45.498 45.100 0.033 0.000 1.046 19 G HN 0.358 nan 8.290 nan 0.000 0.565 20 S N -1.304 114.401 115.700 0.008 0.000 2.661 20 S HA 0.496 4.935 4.470 -0.051 0.000 0.285 20 S C -1.450 173.145 174.600 -0.009 0.000 1.138 20 S CA -0.761 57.441 58.200 0.004 0.000 0.855 20 S CB 2.005 65.210 63.200 0.009 0.000 1.136 20 S HN 0.335 nan 8.310 nan 0.000 0.484 21 D N 1.837 122.237 120.400 0.001 0.000 2.455 21 D HA 0.499 5.108 4.640 -0.051 0.000 0.241 21 D C 0.586 176.898 176.300 0.020 0.000 1.138 21 D CA 0.503 54.505 54.000 0.003 0.000 0.877 21 D CB 0.882 41.705 40.800 0.038 0.000 1.187 21 D HN 0.856 nan 8.370 nan 0.000 0.451 22 A N 2.772 125.606 122.820 0.023 0.000 2.366 22 A HA 0.159 4.448 4.320 -0.051 0.000 0.249 22 A C 0.509 178.158 177.584 0.108 0.000 1.084 22 A CA -0.331 51.727 52.037 0.035 0.000 0.794 22 A CB 0.234 19.230 19.000 -0.006 0.000 1.034 22 A HN 0.558 nan 8.150 nan 0.000 0.491 23 E N 0.503 120.703 120.200 -0.001 0.000 2.373 23 E HA 0.203 4.522 4.350 -0.051 0.000 0.263 23 E C -0.242 176.277 176.600 -0.134 0.000 1.073 23 E CA -0.603 55.764 56.400 -0.054 0.000 0.894 23 E CB 0.481 30.140 29.700 -0.068 0.000 1.008 23 E HN 0.440 nan 8.360 nan 0.000 0.420 24 I N 1.856 122.295 120.570 -0.217 0.000 2.683 24 I HA -0.043 4.096 4.170 -0.051 0.000 0.286 24 I C 1.572 177.611 176.117 -0.130 0.000 1.175 24 I CA 0.999 62.159 61.300 -0.233 0.000 1.429 24 I CB -0.555 37.340 38.000 -0.175 0.000 1.371 24 I HN 0.917 nan 8.210 nan 0.000 0.569 25 G N 5.385 114.129 108.800 -0.093 0.000 2.166 25 G HA2 -0.358 3.571 3.960 -0.051 0.000 0.260 25 G HA3 -0.358 3.571 3.960 -0.051 0.000 0.260 25 G C 1.001 175.720 174.900 -0.302 0.000 0.986 25 G CA 0.684 45.681 45.100 -0.172 0.000 0.683 25 G HN 0.639 nan 8.290 nan 0.000 0.527 26 M N 0.015 119.440 119.600 -0.291 0.000 2.319 26 M HA 0.219 4.668 4.480 -0.051 0.000 0.265 26 M C 1.435 177.356 176.300 -0.632 0.000 1.068 26 M CA 1.884 56.963 55.300 -0.368 0.000 1.118 26 M CB 0.273 32.725 32.600 -0.245 0.000 1.395 26 M HN 0.396 nan 8.290 nan 0.000 0.435 27 S N 0.560 115.852 115.700 -0.681 0.000 2.235 27 S HA 0.347 4.786 4.470 -0.051 0.000 0.152 27 S C -2.122 171.835 174.600 -1.073 0.000 1.649 27 S CA -1.223 56.339 58.200 -1.064 0.000 1.277 27 S CB 0.555 63.409 63.200 -0.577 0.000 1.299 27 S HN 0.215 nan 8.310 nan 0.000 0.388 28 P HA 0.110 nan 4.420 nan 0.000 0.245 28 P C 0.632 177.747 177.300 -0.309 0.000 1.212 28 P CA 0.113 62.888 63.100 -0.542 0.000 0.774 28 P CB -0.412 31.041 31.700 -0.412 0.000 0.999 29 W N -1.020 120.259 121.300 -0.035 0.000 3.290 29 W HA 0.394 5.028 4.660 -0.043 0.000 0.287 29 W C 0.576 177.113 176.519 0.030 0.000 1.288 29 W CA -0.603 56.736 57.345 -0.010 0.000 1.725 29 W CB -1.406 28.041 29.460 -0.023 0.000 1.103 29 W HN -0.157 nan 8.180 nan 0.000 0.670 30 Q N 2.188 122.016 119.800 0.047 0.000 2.289 30 Q HA 0.280 4.590 4.340 -0.051 0.000 0.273 30 Q C -0.724 175.408 176.000 0.221 0.000 1.029 30 Q CA 0.252 56.117 55.803 0.103 0.000 0.896 30 Q CB 0.853 29.536 28.738 -0.092 0.000 1.182 30 Q HN 0.117 nan 8.270 nan 0.000 0.385 31 V N 5.708 125.789 119.914 0.278 0.000 2.628 31 V HA 0.444 4.534 4.120 -0.051 0.000 0.306 31 V C -0.295 176.047 176.094 0.412 0.000 1.045 31 V CA -0.861 61.619 62.300 0.300 0.000 0.905 31 V CB 1.845 33.807 31.823 0.231 0.000 0.997 31 V HN 0.926 nan 8.190 nan 0.000 0.436 32 M N 5.319 125.116 119.600 0.328 0.000 2.149 32 M HA 0.544 4.994 4.480 -0.051 0.000 0.342 32 M C -1.476 174.927 176.300 0.171 0.000 1.068 32 M CA -0.519 54.925 55.300 0.239 0.000 0.991 32 M CB 0.972 33.444 32.600 -0.214 0.000 1.596 32 M HN 0.521 nan 8.290 nan 0.000 0.439 33 L N 5.689 127.025 121.223 0.189 0.000 2.290 33 L HA 0.410 4.719 4.340 -0.051 0.000 0.284 33 L C -1.079 175.909 176.870 0.197 0.000 1.078 33 L CA -0.153 54.785 54.840 0.162 0.000 0.815 33 L CB 0.671 42.801 42.059 0.119 0.000 1.162 33 L HN 0.712 nan 8.230 nan 0.000 0.435 34 F N 3.993 123.941 119.950 -0.004 0.000 2.493 34 F HA 0.447 4.955 4.527 -0.031 0.000 0.329 34 F C 0.465 176.254 175.800 -0.018 0.000 1.126 34 F CA -0.675 57.310 58.000 -0.026 0.000 0.937 34 F CB 1.463 40.437 39.000 -0.043 0.000 1.146 34 F HN 0.463 nan 8.300 nan 0.000 0.442 35 R N 2.038 122.196 120.500 -0.569 0.000 2.611 35 R HA 0.288 4.598 4.340 -0.051 0.000 0.243 35 R C -0.225 175.769 176.300 -0.509 0.000 1.260 35 R CA -0.393 55.464 56.100 -0.405 0.000 1.095 35 R CB 0.923 31.038 30.300 -0.309 0.000 1.259 35 R HN 0.618 nan 8.270 nan 0.000 0.575 36 S N 1.692 117.316 115.700 -0.127 0.000 2.481 36 S HA 0.148 4.587 4.470 -0.051 0.000 0.282 36 S C -1.929 172.609 174.600 -0.104 0.000 1.243 36 S CA -1.417 56.723 58.200 -0.101 0.000 1.078 36 S CB 0.208 63.372 63.200 -0.061 0.000 0.916 36 S HN 0.349 nan 8.310 nan 0.000 0.495 37 P HA 0.188 nan 4.420 nan 0.000 0.278 37 P C -0.944 176.234 177.300 -0.204 0.000 1.238 37 P CA -0.481 62.550 63.100 -0.114 0.000 0.794 37 P CB 0.451 32.100 31.700 -0.084 0.000 0.955 38 Q N 2.052 121.737 119.800 -0.191 0.000 2.300 38 Q HA 0.120 4.430 4.340 -0.051 0.000 0.262 38 Q C 0.389 176.140 176.000 -0.416 0.000 1.109 38 Q CA 0.441 56.023 55.803 -0.369 0.000 0.905 38 Q CB 0.278 29.021 28.738 0.007 0.000 1.280 38 Q HN 0.531 nan 8.270 nan 0.000 0.426 39 E N 1.858 121.580 120.200 -0.797 0.000 2.430 39 E HA 0.328 4.647 4.350 -0.051 0.000 0.279 39 E C -1.317 175.070 176.600 -0.354 0.000 1.003 39 E CA -1.071 55.109 56.400 -0.367 0.000 0.801 39 E CB 0.868 30.460 29.700 -0.180 0.000 1.313 39 E HN 0.289 nan 8.360 nan 0.000 0.459 40 L N 1.591 122.819 121.223 0.008 0.000 2.490 40 L HA 0.134 4.443 4.340 -0.051 0.000 0.274 40 L C -0.115 176.769 176.870 0.023 0.000 1.201 40 L CA 0.170 55.067 54.840 0.095 0.000 0.869 40 L CB 0.660 42.786 42.059 0.111 0.000 1.123 40 L HN 0.838 nan 8.230 nan 0.000 0.484 41 L N 3.893 125.143 121.223 0.046 0.000 2.445 41 L HA 0.356 4.665 4.340 -0.051 0.000 0.207 41 L C 0.120 177.036 176.870 0.077 0.000 1.053 41 L CA 0.644 55.504 54.840 0.033 0.000 0.841 41 L CB 0.579 42.641 42.059 0.005 0.000 1.074 41 L HN 0.781 nan 8.230 nan 0.000 0.479 42 c N -2.616 116.052 118.600 0.113 0.000 3.295 42 c HA 0.659 5.198 4.570 -0.051 0.000 0.341 42 c C 0.313 174.525 174.090 0.204 0.000 1.418 42 c CA -0.762 55.645 56.329 0.131 0.000 1.240 42 c CB 0.880 43.426 42.510 0.060 0.000 1.562 42 c HN 0.424 nan 8.230 nan 0.000 0.457 43 G N 0.043 108.968 108.800 0.209 0.000 2.531 43 G HA2 0.909 4.839 3.960 -0.051 0.000 0.313 43 G HA3 0.909 4.839 3.960 -0.051 0.000 0.313 43 G C -0.662 174.356 174.900 0.195 0.000 1.238 43 G CA 0.386 45.637 45.100 0.252 0.000 0.994 43 G HN 1.777 nan 8.290 nan 0.000 0.493 44 A N -1.186 121.762 122.820 0.214 0.000 2.456 44 A HA 0.779 5.068 4.320 -0.051 0.000 0.294 44 A C -0.520 177.197 177.584 0.222 0.000 1.057 44 A CA 0.186 52.343 52.037 0.200 0.000 0.623 44 A CB 0.763 19.875 19.000 0.188 0.000 1.338 44 A HN 2.166 nan 8.150 nan 0.000 0.464 45 S N -0.534 115.299 115.700 0.220 0.000 2.541 45 S HA 0.683 5.122 4.470 -0.051 0.000 0.280 45 S C -1.170 173.568 174.600 0.231 0.000 1.112 45 S CA -0.583 57.763 58.200 0.243 0.000 0.925 45 S CB 1.441 64.771 63.200 0.217 0.000 1.067 45 S HN 1.902 nan 8.310 nan 0.000 0.479 46 L N 3.351 124.725 121.223 0.252 0.000 2.281 46 L HA 0.555 4.864 4.340 -0.051 0.000 0.285 46 L C 0.501 177.479 176.870 0.180 0.000 1.074 46 L CA -0.248 54.724 54.840 0.221 0.000 0.817 46 L CB 0.459 42.643 42.059 0.208 0.000 1.168 46 L HN 0.869 nan 8.230 nan 0.000 0.434 47 I N 1.013 121.694 120.570 0.186 0.000 4.227 47 I HA 0.435 4.574 4.170 -0.051 0.000 0.334 47 I C 0.303 176.513 176.117 0.156 0.000 1.341 47 I CA 0.280 61.660 61.300 0.134 0.000 1.123 47 I CB 0.046 38.121 38.000 0.124 0.000 1.097 47 I HN 0.599 nan 8.210 nan 0.000 0.399 48 S N 0.435 116.278 115.700 0.239 0.000 2.671 48 S HA 0.157 4.597 4.470 -0.051 0.000 0.270 48 S C -0.268 174.562 174.600 0.383 0.000 1.166 48 S CA 0.017 58.396 58.200 0.299 0.000 0.868 48 S CB 0.646 64.018 63.200 0.287 0.000 1.190 48 S HN 0.225 nan 8.310 nan 0.000 0.494 49 D N 0.317 120.936 120.400 0.365 0.000 2.348 49 D HA -0.018 4.591 4.640 -0.051 0.000 0.216 49 D C 1.206 177.581 176.300 0.124 0.000 0.970 49 D CA 0.832 54.969 54.000 0.229 0.000 0.889 49 D CB -0.307 40.426 40.800 -0.111 0.000 0.912 49 D HN 0.689 nan 8.370 nan 0.000 0.524 50 R N -2.061 118.505 120.500 0.111 0.000 2.549 50 R HA 0.281 4.591 4.340 -0.051 0.000 0.361 50 R C -0.884 175.289 176.300 -0.213 0.000 0.969 50 R CA -0.636 55.416 56.100 -0.080 0.000 1.158 50 R CB -0.403 29.771 30.300 -0.210 0.000 1.456 50 R HN 0.010 nan 8.270 nan 0.000 0.540 51 W N 1.061 122.421 121.300 0.101 0.000 2.656 51 W HA 0.548 5.178 4.660 -0.051 0.000 0.327 51 W C -0.673 175.912 176.519 0.111 0.000 1.041 51 W CA -0.762 56.639 57.345 0.093 0.000 1.229 51 W CB 2.188 31.685 29.460 0.062 0.000 1.397 51 W HN -0.300 nan 8.180 nan 0.000 0.479 52 V N 4.758 124.884 119.914 0.355 0.000 2.604 52 V HA 0.452 4.541 4.120 -0.051 0.000 0.305 52 V C -0.839 175.430 176.094 0.291 0.000 1.043 52 V CA -1.076 61.388 62.300 0.273 0.000 0.888 52 V CB 1.567 33.512 31.823 0.203 0.000 0.995 52 V HN 0.354 nan 8.190 nan 0.000 0.429 53 L N 4.219 125.592 121.223 0.250 0.000 2.317 53 L HA 0.888 5.198 4.340 -0.051 0.000 0.281 53 L C -0.033 176.962 176.870 0.208 0.000 1.024 53 L CA 0.942 55.926 54.840 0.240 0.000 0.810 53 L CB 1.866 44.055 42.059 0.217 0.000 1.240 53 L HN 0.869 nan 8.230 nan 0.000 0.427 54 T N 2.732 117.401 114.554 0.191 0.000 2.645 54 T HA 0.799 5.118 4.350 -0.051 0.000 0.300 54 T C -1.380 173.373 174.700 0.088 0.000 1.210 54 T CA -0.054 62.126 62.100 0.133 0.000 1.034 54 T CB 1.083 70.013 68.868 0.104 0.000 1.537 54 T HN 0.876 nan 8.240 nan 0.000 0.492 55 A N 0.627 123.445 122.820 -0.002 0.000 2.331 55 A HA 0.714 5.004 4.320 -0.051 0.000 0.283 55 A C 1.493 178.964 177.584 -0.188 0.000 1.142 55 A CA 0.281 52.269 52.037 -0.083 0.000 0.812 55 A CB 0.267 19.159 19.000 -0.181 0.000 1.074 55 A HN 1.195 nan 8.150 nan 0.000 0.497 56 A N 1.431 124.093 122.820 -0.264 0.000 1.940 56 A HA -0.188 4.101 4.320 -0.051 0.000 0.219 56 A C 1.838 179.191 177.584 -0.386 0.000 1.176 56 A CA 1.886 53.639 52.037 -0.473 0.000 0.631 56 A CB -1.066 17.285 19.000 -1.082 0.000 0.814 56 A HN 1.115 nan 8.150 nan 0.000 0.446 57 H N -1.629 117.299 119.070 -0.235 0.000 2.489 57 H HA -0.107 4.419 4.556 -0.051 0.000 0.293 57 H C 1.880 177.228 175.328 0.034 0.000 1.066 57 H CA 1.432 57.503 56.048 0.038 0.000 1.305 57 H CB -0.828 29.033 29.762 0.165 0.000 1.386 57 H HN 0.420 nan 8.280 nan 0.000 0.551 58 c N 1.196 119.564 118.600 -0.388 0.000 2.419 58 c HA 0.115 4.655 4.570 -0.051 0.000 0.281 58 c C 1.540 175.591 174.090 -0.066 0.000 1.336 58 c CA 0.117 56.319 56.329 -0.211 0.000 1.770 58 c CB -0.839 41.546 42.510 -0.208 0.000 1.929 58 c HN 0.347 nan 8.230 nan 0.000 0.509 59 L N -0.796 120.390 121.223 -0.062 0.000 2.313 59 L HA 0.419 4.728 4.340 -0.051 0.000 0.268 59 L C 0.345 177.206 176.870 -0.015 0.000 1.010 59 L CA -0.057 54.765 54.840 -0.029 0.000 0.814 59 L CB 1.221 43.266 42.059 -0.023 0.000 1.304 59 L HN -0.106 nan 8.230 nan 0.000 0.441 60 T N -1.087 113.445 114.554 -0.036 0.000 2.927 60 T HA 0.160 4.480 4.350 -0.051 0.000 0.281 60 T C 0.851 175.529 174.700 -0.038 0.000 0.998 60 T CA -0.362 61.713 62.100 -0.040 0.000 1.019 60 T CB 1.240 70.083 68.868 -0.041 0.000 1.061 60 T HN 0.653 nan 8.240 nan 0.000 0.518 61 E N 1.498 121.669 120.200 -0.047 0.000 2.108 61 E HA -0.172 4.147 4.350 -0.051 0.000 0.203 61 E C 1.708 178.290 176.600 -0.031 0.000 1.022 61 E CA 1.678 58.052 56.400 -0.044 0.000 0.823 61 E CB -0.055 29.608 29.700 -0.062 0.000 0.744 61 E HN 0.452 nan 8.360 nan 0.000 0.456 62 N N 0.530 119.210 118.700 -0.033 0.000 2.461 62 N HA -0.069 4.640 4.740 -0.051 0.000 0.188 62 N C 0.173 175.668 175.510 -0.025 0.000 1.134 62 N CA 0.380 53.414 53.050 -0.026 0.000 0.878 62 N CB 0.202 38.673 38.487 -0.027 0.000 0.972 62 N HN 0.160 nan 8.380 nan 0.000 0.456 63 D N 0.161 120.544 120.400 -0.029 0.000 2.323 63 D HA 0.109 4.719 4.640 -0.051 0.000 0.209 63 D C 0.495 176.775 176.300 -0.033 0.000 0.973 63 D CA 0.492 54.471 54.000 -0.035 0.000 0.874 63 D CB 0.831 41.608 40.800 -0.040 0.000 0.930 63 D HN 0.243 nan 8.370 nan 0.000 0.521 64 L N 0.174 121.388 121.223 -0.014 0.000 2.354 64 L HA 0.522 4.831 4.340 -0.051 0.000 0.264 64 L C -0.561 176.334 176.870 0.041 0.000 1.008 64 L CA -0.841 54.004 54.840 0.008 0.000 0.819 64 L CB 2.433 44.499 42.059 0.013 0.000 1.339 64 L HN -0.315 nan 8.230 nan 0.000 0.420 65 L N 1.193 122.472 121.223 0.093 0.000 2.354 65 L HA 0.622 4.931 4.340 -0.051 0.000 0.264 65 L C -0.824 176.123 176.870 0.128 0.000 1.008 65 L CA -0.927 53.981 54.840 0.114 0.000 0.819 65 L CB 2.682 44.837 42.059 0.161 0.000 1.339 65 L HN 0.195 nan 8.230 nan 0.000 0.420 66 V N 2.325 122.295 119.914 0.094 0.000 2.394 66 V HA 0.460 4.549 4.120 -0.051 0.000 0.282 66 V C -0.297 175.841 176.094 0.073 0.000 1.031 66 V CA -0.448 61.910 62.300 0.096 0.000 0.881 66 V CB 1.531 33.408 31.823 0.090 0.000 0.982 66 V HN 0.648 nan 8.190 nan 0.000 0.451 67 R N 5.957 126.491 120.500 0.056 0.000 2.393 67 R HA 0.699 5.008 4.340 -0.051 0.000 0.315 67 R C -1.184 175.150 176.300 0.056 0.000 0.952 67 R CA -0.453 55.650 56.100 0.004 0.000 0.842 67 R CB 1.796 32.021 30.300 -0.126 0.000 1.163 67 R HN 0.577 nan 8.270 nan 0.000 0.450 68 I N 0.597 121.209 120.570 0.070 0.000 2.530 68 I HA 0.465 4.604 4.170 -0.051 0.000 0.297 68 I C 0.973 177.148 176.117 0.096 0.000 1.011 68 I CA -0.621 60.748 61.300 0.115 0.000 1.107 68 I CB 2.150 40.228 38.000 0.130 0.000 1.285 68 I HN 0.876 nan 8.210 nan 0.000 0.436 69 G N 3.229 112.102 108.800 0.121 0.000 2.132 69 G HA2 -0.217 3.713 3.960 -0.051 0.000 0.234 69 G HA3 -0.217 3.713 3.960 -0.051 0.000 0.234 69 G C 0.093 175.043 174.900 0.083 0.000 0.989 69 G CA -0.326 44.840 45.100 0.111 0.000 0.676 69 G HN 0.586 nan 8.290 nan 0.000 0.522 70 K N -1.171 119.322 120.400 0.156 0.000 2.098 70 K HA 0.589 4.878 4.320 -0.051 0.000 0.257 70 K C 0.774 177.602 176.600 0.379 0.000 0.999 70 K CA -0.367 56.029 56.287 0.183 0.000 0.924 70 K CB 1.154 33.705 32.500 0.085 0.000 1.028 70 K HN 0.311 nan 8.250 nan 0.000 0.466 71 H N -0.310 118.875 119.070 0.192 0.000 2.074 71 H HA 0.125 4.639 4.556 -0.071 0.000 0.198 71 H C 0.063 175.586 175.328 0.325 0.000 0.938 71 H CA 0.293 56.468 56.048 0.212 0.000 1.125 71 H CB 0.196 29.986 29.762 0.046 0.000 1.195 71 H HN 0.477 nan 8.280 nan 0.000 0.430 72 S N 0.928 116.693 115.700 0.109 0.000 2.549 72 S HA 0.041 4.480 4.470 -0.051 0.000 0.286 72 S C 1.499 176.030 174.600 -0.115 0.000 1.314 72 S CA -0.005 58.192 58.200 -0.006 0.000 1.062 72 S CB 0.609 63.792 63.200 -0.028 0.000 0.865 72 S HN 0.530 nan 8.310 nan 0.000 0.498 73 R N 2.069 122.487 120.500 -0.137 0.000 2.064 73 R HA -0.086 4.224 4.340 -0.051 0.000 0.228 73 R C 2.133 178.238 176.300 -0.326 0.000 1.144 73 R CA 2.301 58.156 56.100 -0.409 0.000 0.932 73 R CB -0.896 29.349 30.300 -0.091 0.000 0.833 73 R HN 0.860 nan 8.270 nan 0.000 0.429 74 T N -2.207 112.256 114.554 -0.151 0.000 3.051 74 T HA 0.238 4.558 4.350 -0.051 0.000 0.255 74 T C 1.138 175.781 174.700 -0.095 0.000 1.085 74 T CA 0.349 62.389 62.100 -0.100 0.000 1.109 74 T CB -0.291 68.558 68.868 -0.033 0.000 0.921 74 T HN 0.328 nan 8.240 nan 0.000 0.488 75 R N 0.475 120.920 120.500 -0.093 0.000 2.539 75 R HA 0.554 4.864 4.340 -0.051 0.000 0.275 75 R C -0.059 176.202 176.300 -0.064 0.000 1.077 75 R CA -0.622 55.444 56.100 -0.057 0.000 1.097 75 R CB -0.604 29.664 30.300 -0.052 0.000 1.018 75 R HN 0.547 nan 8.270 nan 0.000 0.483 76 Y N 0.886 121.109 120.300 -0.128 0.000 2.370 76 Y HA 0.612 5.138 4.550 -0.041 0.000 0.377 76 Y C 0.615 176.449 175.900 -0.109 0.000 1.371 76 Y CA -0.528 57.489 58.100 -0.139 0.000 1.756 76 Y CB 0.882 39.273 38.460 -0.116 0.000 1.693 76 Y HN 0.828 nan 8.280 nan 0.000 0.595 77 R N 1.291 121.396 120.500 -0.658 0.000 2.633 77 R HA 0.204 4.513 4.340 -0.051 0.000 0.256 77 R C -1.058 175.088 176.300 -0.257 0.000 1.131 77 R CA -0.194 55.632 56.100 -0.457 0.000 0.994 77 R CB 0.549 30.761 30.300 -0.147 0.000 1.261 77 R HN 0.846 nan 8.270 nan 0.000 0.446 78 N N 1.780 120.376 118.700 -0.173 0.000 2.948 78 N HA -0.189 4.521 4.740 -0.051 0.000 0.239 78 N C -0.081 175.354 175.510 -0.126 0.000 0.954 78 N CA 1.968 54.959 53.050 -0.099 0.000 0.941 78 N CB -1.019 37.423 38.487 -0.074 0.000 1.101 78 N HN 0.642 nan 8.380 nan 0.000 0.579 79 I N -0.432 120.011 120.570 -0.211 0.000 3.685 79 I HA 0.038 4.178 4.170 -0.051 0.000 0.258 79 I C 0.752 176.766 176.117 -0.171 0.000 1.135 79 I CA -0.227 60.916 61.300 -0.262 0.000 1.436 79 I CB 0.137 37.857 38.000 -0.466 0.000 1.670 79 I HN 0.112 nan 8.210 nan 0.000 0.424 80 E N 3.190 123.259 120.200 -0.219 0.000 2.374 80 E HA 0.261 4.580 4.350 -0.051 0.000 0.260 80 E C -0.809 175.758 176.600 -0.055 0.000 1.101 80 E CA -0.410 55.917 56.400 -0.123 0.000 0.907 80 E CB 0.792 30.392 29.700 -0.168 0.000 1.014 80 E HN -0.065 nan 8.360 nan 0.000 0.427 81 K N 2.005 122.412 120.400 0.012 0.000 2.316 81 K HA 0.489 4.779 4.320 -0.051 0.000 0.251 81 K C -0.619 176.011 176.600 0.050 0.000 0.934 81 K CA -0.684 55.631 56.287 0.045 0.000 0.802 81 K CB 1.762 34.302 32.500 0.067 0.000 1.171 81 K HN 0.562 nan 8.250 nan 0.000 0.426 82 I N 1.625 122.230 120.570 0.058 0.000 2.406 82 I HA 0.283 4.422 4.170 -0.051 0.000 0.290 82 I C -0.267 175.875 176.117 0.043 0.000 0.999 82 I CA -0.550 60.778 61.300 0.048 0.000 1.124 82 I CB 1.921 39.951 38.000 0.050 0.000 1.289 82 I HN 0.345 nan 8.210 nan 0.000 0.441 83 S N 6.561 122.287 115.700 0.043 0.000 2.536 83 S HA 0.654 5.093 4.470 -0.051 0.000 0.298 83 S C -0.371 174.245 174.600 0.026 0.000 1.083 83 S CA -0.821 57.398 58.200 0.031 0.000 0.995 83 S CB 2.259 65.477 63.200 0.031 0.000 1.058 83 S HN 0.459 nan 8.310 nan 0.000 0.488 84 M N 2.061 121.666 119.600 0.008 0.000 2.342 84 M HA 0.420 4.869 4.480 -0.051 0.000 0.332 84 M C -1.100 175.189 176.300 -0.018 0.000 1.166 84 M CA -0.657 54.642 55.300 -0.001 0.000 1.086 84 M CB 0.531 33.126 32.600 -0.009 0.000 1.541 84 M HN 0.386 nan 8.290 nan 0.000 0.462 85 L N 1.628 122.839 121.223 -0.021 0.000 2.290 85 L HA 0.148 4.458 4.340 -0.051 0.000 0.284 85 L C 1.243 178.074 176.870 -0.064 0.000 1.078 85 L CA 0.377 55.192 54.840 -0.042 0.000 0.815 85 L CB 0.754 42.796 42.059 -0.029 0.000 1.162 85 L HN 0.770 nan 8.230 nan 0.000 0.435 86 E N 2.921 123.066 120.200 -0.093 0.000 2.060 86 E HA 0.074 4.394 4.350 -0.051 0.000 0.189 86 E C 0.296 176.820 176.600 -0.126 0.000 0.974 86 E CA 1.108 57.447 56.400 -0.101 0.000 0.808 86 E CB 0.389 30.020 29.700 -0.116 0.000 0.768 86 E HN 0.527 nan 8.360 nan 0.000 0.453 87 K N 0.235 120.543 120.400 -0.154 0.000 2.557 87 K HA 0.482 4.772 4.320 -0.051 0.000 0.261 87 K C -1.249 175.200 176.600 -0.252 0.000 0.932 87 K CA -0.541 55.592 56.287 -0.255 0.000 0.829 87 K CB 0.717 32.986 32.500 -0.385 0.000 1.358 87 K HN 0.126 nan 8.250 nan 0.000 0.430 88 I N 2.196 122.579 120.570 -0.312 0.000 2.392 88 I HA 0.573 4.712 4.170 -0.051 0.000 0.295 88 I C -1.076 174.840 176.117 -0.334 0.000 0.985 88 I CA -1.182 60.022 61.300 -0.160 0.000 1.221 88 I CB 1.437 39.400 38.000 -0.062 0.000 1.366 88 I HN 0.706 nan 8.210 nan 0.000 0.467 89 Y N 6.275 126.678 120.300 0.171 0.000 2.332 89 Y HA 0.524 5.043 4.550 -0.052 0.000 0.326 89 Y C -0.066 176.067 175.900 0.389 0.000 0.978 89 Y CA -0.618 57.635 58.100 0.256 0.000 1.205 89 Y CB 1.078 39.698 38.460 0.266 0.000 1.131 89 Y HN 0.281 nan 8.280 nan 0.000 0.462 90 I N 2.610 123.421 120.570 0.401 0.000 2.437 90 I HA 0.188 4.327 4.170 -0.051 0.000 0.298 90 I C 0.203 176.428 176.117 0.180 0.000 0.984 90 I CA -0.963 60.492 61.300 0.257 0.000 1.214 90 I CB 1.214 39.305 38.000 0.153 0.000 1.365 90 I HN 0.661 nan 8.210 nan 0.000 0.469 91 H N 7.895 126.772 119.070 -0.322 0.000 3.125 91 H HA -0.002 4.524 4.556 -0.051 0.000 0.310 91 H C -1.402 173.826 175.328 -0.168 0.000 0.980 91 H CA -0.474 55.147 56.048 -0.712 0.000 1.422 91 H CB 0.885 30.171 29.762 -0.793 0.000 1.432 91 H HN 0.301 nan 8.280 nan 0.000 0.577 92 P HA -0.136 nan 4.420 nan 0.000 0.225 92 P C 0.230 177.616 177.300 0.144 0.000 1.148 92 P CA 1.288 64.448 63.100 0.101 0.000 0.779 92 P CB 0.378 32.126 31.700 0.080 0.000 0.780 93 R N -1.947 118.674 120.500 0.202 0.000 2.543 93 R HA 0.126 4.436 4.340 -0.051 0.000 0.323 93 R C 0.173 176.514 176.300 0.069 0.000 1.002 93 R CA -0.714 55.455 56.100 0.115 0.000 1.106 93 R CB -0.251 30.107 30.300 0.097 0.000 1.280 93 R HN 0.087 nan 8.270 nan 0.000 0.549 94 Y N 2.586 122.887 120.300 0.003 0.000 2.802 94 Y HA -0.094 4.426 4.550 -0.050 0.000 0.333 94 Y C 0.065 175.952 175.900 -0.021 0.000 1.244 94 Y CA -0.350 57.744 58.100 -0.011 0.000 1.558 94 Y CB 0.047 38.561 38.460 0.090 0.000 1.233 94 Y HN -0.080 nan 8.280 nan 0.000 0.547 95 N N 8.677 127.184 118.700 -0.322 0.000 2.918 95 N HA 0.033 4.742 4.740 -0.051 0.000 0.247 95 N C -0.362 174.764 175.510 -0.640 0.000 1.117 95 N CA -0.542 52.203 53.050 -0.508 0.000 1.005 95 N CB -0.252 38.053 38.487 -0.304 0.000 1.297 95 N HN 0.788 nan 8.380 nan 0.000 0.513 96 W N 3.277 124.051 121.300 -0.878 0.000 2.423 96 W HA 0.205 4.834 4.660 -0.050 0.000 0.447 96 W C 0.862 177.186 176.519 -0.325 0.000 0.711 96 W CA -0.648 56.311 57.345 -0.644 0.000 2.283 96 W CB -0.777 28.337 29.460 -0.576 0.000 0.914 96 W HN 0.473 nan 8.180 nan 0.000 0.641 97 E N 3.090 123.092 120.200 -0.330 0.000 2.241 97 E HA -0.359 3.960 4.350 -0.051 0.000 0.244 97 E C 1.170 177.580 176.600 -0.318 0.000 1.070 97 E CA 3.124 59.357 56.400 -0.278 0.000 0.998 97 E CB -0.223 29.320 29.700 -0.262 0.000 0.879 97 E HN 0.437 nan 8.360 nan 0.000 0.501 98 N N -0.669 117.829 118.700 -0.337 0.000 2.194 98 N HA 0.044 4.754 4.740 -0.051 0.000 0.231 98 N C 0.089 175.331 175.510 -0.448 0.000 1.247 98 N CA -0.014 52.753 53.050 -0.473 0.000 0.884 98 N CB 0.683 38.934 38.487 -0.393 0.000 1.146 98 N HN 0.242 nan 8.380 nan 0.000 0.516 99 L N 0.360 121.432 121.223 -0.252 0.000 4.040 99 L HA -0.203 4.106 4.340 -0.051 0.000 0.410 99 L C -0.518 176.405 176.870 0.088 0.000 1.187 99 L CA 0.226 55.064 54.840 -0.003 0.000 0.956 99 L CB -2.359 39.702 42.059 0.002 0.000 2.022 99 L HN 0.353 nan 8.230 nan 0.000 0.897 100 D N 1.299 121.687 120.400 -0.020 0.000 2.488 100 D HA 0.185 4.795 4.640 -0.051 0.000 0.238 100 D C 0.898 177.220 176.300 0.036 0.000 1.138 100 D CA 0.561 54.566 54.000 0.009 0.000 0.873 100 D CB 0.338 41.100 40.800 -0.062 0.000 1.183 100 D HN 0.283 nan 8.370 nan 0.000 0.458 101 R N 1.619 122.108 120.500 -0.018 0.000 3.332 101 R HA -0.206 4.103 4.340 -0.051 0.000 0.263 101 R C -0.765 175.519 176.300 -0.028 0.000 1.053 101 R CA 0.419 56.415 56.100 -0.174 0.000 0.705 101 R CB -1.728 28.263 30.300 -0.515 0.000 1.166 101 R HN 0.423 nan 8.270 nan 0.000 0.427 102 D N 1.449 121.902 120.400 0.089 0.000 2.551 102 D HA 0.353 4.962 4.640 -0.051 0.000 0.223 102 D C -0.219 176.081 176.300 0.001 0.000 1.144 102 D CA 0.086 54.135 54.000 0.082 0.000 1.025 102 D CB 0.111 41.060 40.800 0.248 0.000 1.085 102 D HN 0.403 nan 8.370 nan 0.000 0.506 103 I N 0.958 121.472 120.570 -0.094 0.000 2.752 103 I HA 0.661 4.800 4.170 -0.051 0.000 0.295 103 I C -1.795 174.329 176.117 0.011 0.000 1.219 103 I CA -0.600 60.708 61.300 0.013 0.000 1.030 103 I CB 1.755 39.811 38.000 0.093 0.000 1.259 103 I HN 0.251 nan 8.210 nan 0.000 0.423 104 A N 7.014 129.947 122.820 0.189 0.000 2.572 104 A HA 0.811 5.101 4.320 -0.051 0.000 0.295 104 A C -2.066 175.786 177.584 0.446 0.000 1.072 104 A CA -0.531 51.710 52.037 0.340 0.000 0.691 104 A CB 1.718 20.812 19.000 0.157 0.000 1.291 104 A HN 0.615 nan 8.150 nan 0.000 0.404 105 L N 1.228 122.784 121.223 0.555 0.000 2.334 105 L HA 0.689 4.998 4.340 -0.051 0.000 0.276 105 L C -0.376 176.809 176.870 0.525 0.000 1.014 105 L CA -0.275 54.862 54.840 0.495 0.000 0.815 105 L CB 1.880 44.170 42.059 0.385 0.000 1.268 105 L HN 0.742 nan 8.230 nan 0.000 0.428 106 M N 2.996 122.863 119.600 0.445 0.000 2.253 106 M HA 0.382 4.831 4.480 -0.051 0.000 0.314 106 M C -0.808 175.562 176.300 0.116 0.000 1.019 106 M CA -0.666 54.795 55.300 0.268 0.000 0.932 106 M CB 2.232 34.925 32.600 0.156 0.000 1.606 106 M HN 0.262 nan 8.290 nan 0.000 0.430 107 K N 3.762 124.076 120.400 -0.143 0.000 2.227 107 K HA 0.591 4.881 4.320 -0.051 0.000 0.280 107 K C -1.328 175.062 176.600 -0.350 0.000 1.041 107 K CA -0.269 55.612 56.287 -0.678 0.000 0.905 107 K CB 0.769 32.748 32.500 -0.868 0.000 1.068 107 K HN 0.690 nan 8.250 nan 0.000 0.470 108 L N 4.828 125.855 121.223 -0.327 0.000 2.395 108 L HA 0.245 4.554 4.340 -0.051 0.000 0.269 108 L C 1.509 178.289 176.870 -0.151 0.000 1.133 108 L CA -0.460 54.281 54.840 -0.165 0.000 0.812 108 L CB 0.988 42.986 42.059 -0.101 0.000 1.125 108 L HN 0.816 nan 8.230 nan 0.000 0.452 109 K N 1.270 121.615 120.400 -0.092 0.000 2.063 109 K HA -0.071 4.219 4.320 -0.051 0.000 0.208 109 K C -0.021 176.542 176.600 -0.063 0.000 1.048 109 K CA 1.499 57.743 56.287 -0.070 0.000 0.928 109 K CB 0.262 32.735 32.500 -0.045 0.000 0.713 109 K HN 0.494 nan 8.250 nan 0.000 0.442 110 K N 0.502 120.870 120.400 -0.053 0.000 2.435 110 K HA 0.317 4.606 4.320 -0.051 0.000 0.251 110 K C -2.736 173.838 176.600 -0.044 0.000 0.954 110 K CA -2.145 54.116 56.287 -0.044 0.000 0.820 110 K CB 1.850 34.334 32.500 -0.027 0.000 1.292 110 K HN -0.103 nan 8.250 nan 0.000 0.436 111 P HA -0.002 nan 4.420 nan 0.000 0.268 111 P C -0.266 177.012 177.300 -0.036 0.000 1.204 111 P CA -0.329 62.742 63.100 -0.049 0.000 0.768 111 P CB 0.858 32.514 31.700 -0.073 0.000 0.842 112 V N 3.019 122.934 119.914 0.001 0.000 2.732 112 V HA 0.465 4.555 4.120 -0.051 0.000 0.297 112 V C 0.117 176.208 176.094 -0.005 0.000 1.060 112 V CA -0.510 61.817 62.300 0.045 0.000 1.038 112 V CB 0.880 32.782 31.823 0.132 0.000 1.003 112 V HN 0.763 nan 8.190 nan 0.000 0.481 113 A N 6.564 129.401 122.820 0.029 0.000 2.320 113 A HA 0.651 4.940 4.320 -0.051 0.000 0.287 113 A C -0.443 177.248 177.584 0.179 0.000 1.181 113 A CA -0.412 51.625 52.037 -0.000 0.000 0.831 113 A CB -0.055 18.956 19.000 0.018 0.000 1.102 113 A HN 0.668 nan 8.150 nan 0.000 0.513 114 F N 1.677 121.659 119.950 0.054 0.000 2.406 114 F HA 0.534 5.028 4.527 -0.053 0.000 0.327 114 F C 1.300 177.148 175.800 0.080 0.000 1.153 114 F CA -0.144 57.902 58.000 0.077 0.000 1.218 114 F CB 0.960 40.011 39.000 0.084 0.000 1.215 114 F HN 0.766 nan 8.300 nan 0.000 0.570 115 S N -0.494 115.377 115.700 0.284 0.000 2.757 115 S HA 0.325 4.764 4.470 -0.051 0.000 0.285 115 S C 0.036 174.613 174.600 -0.037 0.000 1.196 115 S CA -0.755 57.521 58.200 0.128 0.000 0.856 115 S CB 1.238 64.543 63.200 0.174 0.000 1.212 115 S HN 0.334 nan 8.310 nan 0.000 0.516 116 D N -0.007 120.219 120.400 -0.288 0.000 2.263 116 D HA 0.040 4.649 4.640 -0.051 0.000 0.208 116 D C 0.747 176.643 176.300 -0.674 0.000 0.971 116 D CA 1.552 55.189 54.000 -0.605 0.000 0.867 116 D CB -0.278 39.939 40.800 -0.972 0.000 0.929 116 D HN 0.614 nan 8.370 nan 0.000 0.492 117 Y N -0.801 119.473 120.300 -0.043 0.000 2.444 117 Y HA 0.377 4.915 4.550 -0.020 0.000 0.249 117 Y C 0.630 176.500 175.900 -0.050 0.000 1.134 117 Y CA -0.228 57.830 58.100 -0.070 0.000 1.261 117 Y CB 0.790 39.220 38.460 -0.051 0.000 1.143 117 Y HN -0.203 nan 8.280 nan 0.000 0.523 118 I N 0.460 121.093 120.570 0.105 0.000 2.468 118 I HA 0.348 4.488 4.170 -0.051 0.000 0.284 118 I C -1.291 174.857 176.117 0.052 0.000 1.038 118 I CA -0.479 60.889 61.300 0.113 0.000 1.083 118 I CB 1.521 39.641 38.000 0.200 0.000 1.223 118 I HN 0.047 nan 8.210 nan 0.000 0.443 119 H N 6.914 125.868 119.070 -0.192 0.000 3.085 119 H HA 0.441 4.965 4.556 -0.053 0.000 0.356 119 H C -2.934 172.298 175.328 -0.161 0.000 1.178 119 H CA -1.092 54.717 56.048 -0.400 0.000 1.214 119 H CB 3.110 32.739 29.762 -0.223 0.000 1.881 119 H HN 0.187 nan 8.280 nan 0.000 0.538 120 P HA 0.135 nan 4.420 nan 0.000 0.277 120 P C -0.691 176.653 177.300 0.072 0.000 1.240 120 P CA -0.394 62.632 63.100 -0.122 0.000 0.798 120 P CB 1.475 33.040 31.700 -0.226 0.000 0.979 121 V N 2.588 122.464 119.914 -0.063 0.000 2.863 121 V HA 0.245 4.334 4.120 -0.051 0.000 0.307 121 V C -0.155 175.741 176.094 -0.331 0.000 1.061 121 V CA -0.395 61.571 62.300 -0.556 0.000 1.024 121 V CB 1.072 32.239 31.823 -1.092 0.000 1.049 121 V HN 0.672 nan 8.190 nan 0.000 0.471 122 C N 5.455 124.506 119.300 -0.415 0.000 2.459 122 C HA 0.505 4.935 4.460 -0.051 0.000 0.374 122 C C 0.138 175.073 174.990 -0.090 0.000 1.241 122 C CA -0.837 57.987 59.018 -0.323 0.000 2.352 122 C CB 0.060 27.337 27.740 -0.773 0.000 2.490 122 C HN 0.715 nan 8.230 nan 0.000 0.583 123 L N 4.266 125.535 121.223 0.077 0.000 2.309 123 L HA 0.425 4.734 4.340 -0.051 0.000 0.282 123 L C -1.924 175.167 176.870 0.368 0.000 1.036 123 L CA -1.430 53.535 54.840 0.210 0.000 0.806 123 L CB 1.283 43.430 42.059 0.146 0.000 1.220 123 L HN 0.457 nan 8.230 nan 0.000 0.429 124 P HA 0.080 nan 4.420 nan 0.000 0.271 124 P C -1.381 176.006 177.300 0.146 0.000 1.218 124 P CA -0.336 62.849 63.100 0.141 0.000 0.780 124 P CB 0.797 32.508 31.700 0.017 0.000 0.901 125 D N 1.287 121.662 120.400 -0.043 0.000 2.437 125 D HA 0.152 4.761 4.640 -0.051 0.000 0.259 125 D C 1.203 177.277 176.300 -0.377 0.000 1.118 125 D CA -0.878 53.109 54.000 -0.022 0.000 1.017 125 D CB 0.829 41.631 40.800 0.003 0.000 1.120 125 D HN 0.297 nan 8.370 nan 0.000 0.541 126 R N -0.329 119.944 120.500 -0.378 0.000 2.105 126 R HA -0.189 4.120 4.340 -0.051 0.000 0.239 126 R C 1.290 177.276 176.300 -0.523 0.000 1.135 126 R CA 1.603 57.251 56.100 -0.753 0.000 0.967 126 R CB -0.007 30.182 30.300 -0.185 0.000 0.861 126 R HN 0.438 nan 8.270 nan 0.000 0.442 127 E N 0.036 120.050 120.200 -0.310 0.000 2.046 127 E HA -0.027 4.292 4.350 -0.051 0.000 0.190 127 E C 0.270 176.702 176.600 -0.281 0.000 0.982 127 E CA 1.154 57.413 56.400 -0.236 0.000 0.800 127 E CB -0.157 29.450 29.700 -0.154 0.000 0.756 127 E HN 0.143 nan 8.360 nan 0.000 0.449 128 T N 1.635 115.982 114.554 -0.345 0.000 2.792 128 T HA 0.098 4.417 4.350 -0.051 0.000 0.286 128 T C 0.867 175.337 174.700 -0.383 0.000 0.970 128 T CA 0.640 62.492 62.100 -0.413 0.000 1.187 128 T CB 0.044 68.499 68.868 -0.689 0.000 0.915 128 T HN 0.237 nan 8.240 nan 0.000 0.529 129 L N 1.534 122.667 121.223 -0.150 0.000 2.299 129 L HA -0.142 4.167 4.340 -0.051 0.000 0.474 129 L C 0.582 177.330 176.870 -0.204 0.000 0.727 129 L CA 0.421 55.227 54.840 -0.058 0.000 2.891 129 L CB -0.958 41.063 42.059 -0.063 0.000 0.888 129 L HN 0.524 nan 8.230 nan 0.000 0.680 130 L N 2.804 123.844 121.223 -0.305 0.000 2.423 130 L HA 0.201 4.510 4.340 -0.051 0.000 0.249 130 L C 0.251 176.880 176.870 -0.402 0.000 1.276 130 L CA 0.546 55.152 54.840 -0.391 0.000 1.199 130 L CB 0.032 41.844 42.059 -0.411 0.000 1.407 130 L HN 0.201 nan 8.230 nan 0.000 0.410 131 Q N 1.405 120.896 119.800 -0.515 0.000 2.356 131 Q HA 0.558 4.867 4.340 -0.051 0.000 0.270 131 Q C -0.220 175.550 176.000 -0.382 0.000 1.058 131 Q CA -0.863 54.603 55.803 -0.562 0.000 0.802 131 Q CB 2.781 30.910 28.738 -1.015 0.000 1.303 131 Q HN 0.499 nan 8.270 nan 0.000 0.444 132 A N 1.021 123.697 122.820 -0.239 0.000 2.584 132 A HA 0.336 4.626 4.320 -0.051 0.000 0.239 132 A C 1.282 178.843 177.584 -0.039 0.000 1.043 132 A CA 1.360 53.319 52.037 -0.130 0.000 0.756 132 A CB -0.688 18.249 19.000 -0.106 0.000 0.963 132 A HN 1.118 nan 8.150 nan 0.000 0.511 133 G N 0.907 109.721 108.800 0.024 0.000 2.268 133 G HA2 -0.243 3.687 3.960 -0.051 0.000 0.240 133 G HA3 -0.243 3.687 3.960 -0.051 0.000 0.240 133 G C 0.141 175.161 174.900 0.201 0.000 1.010 133 G CA 0.378 45.539 45.100 0.101 0.000 0.618 133 G HN 0.839 nan 8.290 nan 0.000 0.516 134 Y N 2.094 122.360 120.300 -0.058 0.000 2.511 134 Y HA 0.479 4.998 4.550 -0.051 0.000 0.332 134 Y C 1.243 177.124 175.900 -0.032 0.000 1.177 134 Y CA -0.270 57.797 58.100 -0.054 0.000 1.422 134 Y CB 0.557 38.970 38.460 -0.078 0.000 1.271 134 Y HN 0.133 nan 8.280 nan 0.000 0.550 135 K N 1.904 122.341 120.400 0.062 0.000 2.130 135 K HA 0.631 4.920 4.320 -0.051 0.000 0.268 135 K C 0.347 176.939 176.600 -0.015 0.000 0.983 135 K CA -0.514 55.791 56.287 0.029 0.000 0.893 135 K CB 1.409 33.906 32.500 -0.005 0.000 1.066 135 K HN 0.864 nan 8.250 nan 0.000 0.450 136 G N 1.060 109.780 108.800 -0.133 0.000 3.013 136 G HA2 0.538 4.468 3.960 -0.051 0.000 0.278 136 G HA3 0.538 4.468 3.960 -0.051 0.000 0.278 136 G C -1.348 173.185 174.900 -0.611 0.000 1.353 136 G CA -0.602 44.131 45.100 -0.612 0.000 1.043 136 G HN 0.523 nan 8.290 nan 0.000 0.523 137 R N -0.723 119.392 120.500 -0.642 0.000 2.621 137 R HA 0.630 4.939 4.340 -0.051 0.000 0.292 137 R C -1.653 174.480 176.300 -0.278 0.000 0.969 137 R CA -0.428 55.497 56.100 -0.292 0.000 0.887 137 R CB 2.172 32.440 30.300 -0.054 0.000 1.180 137 R HN 0.346 nan 8.270 nan 0.000 0.450 138 V N 2.710 122.561 119.914 -0.106 0.000 2.769 138 V HA 0.583 4.673 4.120 -0.051 0.000 0.312 138 V C -0.357 175.741 176.094 0.008 0.000 1.061 138 V CA -0.631 61.686 62.300 0.029 0.000 0.931 138 V CB 2.137 34.073 31.823 0.189 0.000 1.010 138 V HN 1.007 nan 8.190 nan 0.000 0.433 139 T N 0.118 114.673 114.554 0.002 0.000 2.909 139 T HA 0.950 5.269 4.350 -0.051 0.000 0.299 139 T C -0.239 174.378 174.700 -0.139 0.000 1.073 139 T CA -0.314 61.722 62.100 -0.105 0.000 0.999 139 T CB 2.087 70.852 68.868 -0.171 0.000 1.098 139 T HN 1.438 nan 8.240 nan 0.000 0.477 140 G N -0.130 108.508 108.800 -0.270 0.000 2.356 140 G HA2 0.419 4.349 3.960 -0.051 0.000 0.294 140 G HA3 0.419 4.349 3.960 -0.051 0.000 0.294 140 G C -1.338 173.372 174.900 -0.317 0.000 1.423 140 G CA -0.857 44.071 45.100 -0.286 0.000 0.806 140 G HN 0.661 nan 8.290 nan 0.000 0.527 141 W N 1.179 122.503 121.300 0.040 0.000 3.067 141 W HA 0.399 5.030 4.660 -0.048 0.000 0.417 141 W C 1.020 177.563 176.519 0.040 0.000 1.029 141 W CA -0.208 57.152 57.345 0.026 0.000 1.992 141 W CB 0.715 30.190 29.460 0.024 0.000 1.122 141 W HN 0.788 nan 8.180 nan 0.000 0.681 142 G N 1.364 110.290 108.800 0.209 0.000 0.000 142 G HA2 0.024 3.954 3.960 -0.051 0.000 0.000 142 G HA3 0.024 3.954 3.960 -0.051 0.000 0.000 142 G C 0.290 175.262 174.900 0.120 0.000 0.000 142 G CA -0.529 44.666 45.100 0.159 0.000 0.000 142 G HN -0.099 nan 8.290 nan 0.000 0.000 143 N N -0.639 118.121 118.700 0.099 0.000 2.294 143 N HA -0.037 4.672 4.740 -0.051 0.000 0.248 143 N C 1.345 176.895 175.510 0.067 0.000 1.242 143 N CA 0.011 53.108 53.050 0.077 0.000 0.848 143 N CB 0.956 39.483 38.487 0.067 0.000 1.084 143 N HN 0.339 nan 8.380 nan 0.000 0.457 144 L N 0.594 121.851 121.223 0.057 0.000 2.418 144 L HA 0.063 4.372 4.340 -0.051 0.000 0.218 144 L C 0.512 177.408 176.870 0.043 0.000 1.125 144 L CA 0.927 55.795 54.840 0.047 0.000 0.835 144 L CB -0.096 41.988 42.059 0.041 0.000 0.953 144 L HN 0.402 nan 8.230 nan 0.000 0.454 145 K N -0.377 120.049 120.400 0.043 0.000 2.536 145 K HA 0.260 4.549 4.320 -0.051 0.000 0.269 145 K C -0.965 175.659 176.600 0.039 0.000 0.965 145 K CA -0.748 55.562 56.287 0.038 0.000 0.860 145 K CB 1.974 34.493 32.500 0.031 0.000 1.423 145 K HN -0.215 nan 8.250 nan 0.000 0.438 146 E N 2.078 122.300 120.200 0.036 0.000 1.932 146 E HA 0.108 4.428 4.350 -0.051 0.000 0.275 146 E C -0.847 175.771 176.600 0.030 0.000 1.159 146 E CA 0.192 56.613 56.400 0.035 0.000 0.905 146 E CB 0.605 30.325 29.700 0.032 0.000 1.059 146 E HN 0.364 nan 8.360 nan 0.000 0.400 151 Q N 1.593 121.423 119.800 0.051 0.000 2.309 151 Q HA 0.548 4.858 4.340 -0.051 0.000 0.264 151 Q C -2.521 173.519 176.000 0.067 0.000 1.008 151 Q CA -1.741 54.102 55.803 0.067 0.000 0.853 151 Q CB 2.712 31.491 28.738 0.068 0.000 1.314 151 Q HN 0.396 nan 8.270 nan 0.000 0.448 152 P HA 0.017 nan 4.420 nan 0.000 0.277 152 P C -0.032 177.316 177.300 0.079 0.000 1.240 152 P CA -0.209 62.937 63.100 0.077 0.000 0.798 152 P CB 1.774 33.526 31.700 0.087 0.000 0.979 153 S N 1.042 116.769 115.700 0.045 0.000 2.414 153 S HA 0.044 4.484 4.470 -0.051 0.000 0.227 153 S C 0.885 175.496 174.600 0.018 0.000 1.022 153 S CA 0.773 58.990 58.200 0.028 0.000 0.958 153 S CB -0.470 62.738 63.200 0.013 0.000 0.797 153 S HN 0.460 nan 8.310 nan 0.000 0.493 154 V N -0.932 118.974 119.914 -0.013 0.000 3.141 154 V HA 0.681 4.771 4.120 -0.051 0.000 0.312 154 V C -0.293 175.749 176.094 -0.087 0.000 1.157 154 V CA -1.504 60.713 62.300 -0.139 0.000 1.041 154 V CB 1.089 32.607 31.823 -0.507 0.000 1.071 154 V HN 0.217 nan 8.190 nan 0.000 0.441 155 L N 2.584 123.677 121.223 -0.217 0.000 2.578 155 L HA 0.239 4.548 4.340 -0.051 0.000 0.279 155 L C 0.222 176.908 176.870 -0.306 0.000 1.227 155 L CA 1.259 55.787 54.840 -0.521 0.000 0.900 155 L CB -0.082 41.631 42.059 -0.575 0.000 1.144 155 L HN 0.840 nan 8.230 nan 0.000 0.496 156 Q N 3.937 123.561 119.800 -0.293 0.000 2.257 156 Q HA 0.673 4.982 4.340 -0.051 0.000 0.262 156 Q C -1.159 174.755 176.000 -0.143 0.000 0.997 156 Q CA -0.722 54.992 55.803 -0.148 0.000 0.873 156 Q CB 2.309 31.000 28.738 -0.079 0.000 1.312 156 Q HN 0.516 nan 8.270 nan 0.000 0.450 157 V N 0.620 120.486 119.914 -0.079 0.000 2.789 157 V HA 0.688 4.778 4.120 -0.051 0.000 0.311 157 V C -0.779 175.308 176.094 -0.013 0.000 1.073 157 V CA -0.840 61.423 62.300 -0.061 0.000 0.921 157 V CB 2.286 34.070 31.823 -0.066 0.000 1.009 157 V HN 0.515 nan 8.190 nan 0.000 0.426 158 V N 3.361 123.278 119.914 0.004 0.000 2.851 158 V HA 0.606 4.695 4.120 -0.051 0.000 0.307 158 V C -1.414 174.700 176.094 0.034 0.000 1.129 158 V CA -0.523 61.802 62.300 0.042 0.000 0.932 158 V CB 2.631 34.499 31.823 0.076 0.000 1.024 158 V HN 0.963 nan 8.190 nan 0.000 0.426 159 N N 6.137 124.873 118.700 0.059 0.000 2.421 159 N HA 0.731 5.440 4.740 -0.051 0.000 0.285 159 N C -1.180 174.366 175.510 0.061 0.000 1.027 159 N CA -0.190 52.881 53.050 0.035 0.000 0.918 159 N CB 1.881 40.400 38.487 0.053 0.000 1.152 159 N HN 0.595 nan 8.380 nan 0.000 0.485 160 L N 2.194 123.403 121.223 -0.024 0.000 2.455 160 L HA 0.506 4.815 4.340 -0.051 0.000 0.264 160 L C -2.501 174.322 176.870 -0.079 0.000 0.968 160 L CA -1.915 52.855 54.840 -0.117 0.000 0.827 160 L CB 3.132 45.208 42.059 0.028 0.000 1.317 160 L HN 0.260 nan 8.230 nan 0.000 0.407 161 P HA 0.242 nan 4.420 nan 0.000 0.280 161 P C -0.290 176.984 177.300 -0.044 0.000 1.244 161 P CA -0.191 62.841 63.100 -0.114 0.000 0.784 161 P CB 1.017 32.599 31.700 -0.198 0.000 0.913 162 I N 2.427 123.003 120.570 0.011 0.000 2.752 162 I HA 0.016 4.155 4.170 -0.051 0.000 0.287 162 I C 0.706 176.755 176.117 -0.114 0.000 1.188 162 I CA 0.239 61.498 61.300 -0.068 0.000 1.427 162 I CB 0.352 38.263 38.000 -0.148 0.000 1.365 162 I HN 0.079 nan 8.210 nan 0.000 0.585 163 V N 5.298 125.110 119.914 -0.170 0.000 2.667 163 V HA 0.203 4.293 4.120 -0.051 0.000 0.308 163 V C -0.166 175.807 176.094 -0.202 0.000 1.048 163 V CA -0.879 61.273 62.300 -0.247 0.000 0.928 163 V CB 1.855 33.377 31.823 -0.502 0.000 1.004 163 V HN 0.649 nan 8.190 nan 0.000 0.444 164 E N 1.979 122.077 120.200 -0.169 0.000 2.442 164 E HA 0.069 4.388 4.350 -0.051 0.000 0.262 164 E C 1.058 177.595 176.600 -0.105 0.000 1.004 164 E CA 0.149 56.480 56.400 -0.116 0.000 0.928 164 E CB 0.380 30.028 29.700 -0.086 0.000 0.937 164 E HN 0.514 nan 8.360 nan 0.000 0.446 165 R N 4.292 124.760 120.500 -0.053 0.000 2.091 165 R HA -0.114 4.195 4.340 -0.051 0.000 0.238 165 R C -0.822 175.482 176.300 0.006 0.000 1.136 165 R CA 1.426 57.523 56.100 -0.005 0.000 0.959 165 R CB -0.761 29.555 30.300 0.026 0.000 0.856 165 R HN 0.491 nan 8.270 nan 0.000 0.437 166 P HA -0.091 nan 4.420 nan 0.000 0.218 166 P C 1.313 178.618 177.300 0.009 0.000 1.149 166 P CA 1.011 64.118 63.100 0.012 0.000 0.817 166 P CB -0.009 31.695 31.700 0.006 0.000 0.785 167 V N 0.090 119.982 119.914 -0.036 0.000 2.358 167 V HA -0.241 3.848 4.120 -0.051 0.000 0.246 167 V C 2.828 178.880 176.094 -0.069 0.000 1.047 167 V CA 1.912 64.173 62.300 -0.065 0.000 1.035 167 V CB -1.604 30.119 31.823 -0.165 0.000 0.658 167 V HN 0.167 nan 8.190 nan 0.000 0.452 168 c N -0.097 118.441 118.600 -0.103 0.000 2.413 168 c HA -0.165 4.375 4.570 -0.051 0.000 0.276 168 c C 2.771 177.007 174.090 0.244 0.000 1.236 168 c CA 1.012 57.348 56.329 0.011 0.000 1.735 168 c CB -0.975 41.533 42.510 -0.004 0.000 2.031 168 c HN 0.533 nan 8.230 nan 0.000 0.474 169 K N 0.566 121.067 120.400 0.168 0.000 2.057 169 K HA -0.134 4.155 4.320 -0.051 0.000 0.207 169 K C 1.244 177.934 176.600 0.150 0.000 1.049 169 K CA 1.492 57.879 56.287 0.168 0.000 0.931 169 K CB -0.304 32.263 32.500 0.110 0.000 0.714 169 K HN 0.445 nan 8.250 nan 0.000 0.440 170 D N 0.024 120.498 120.400 0.123 0.000 2.363 170 D HA -0.057 4.552 4.640 -0.051 0.000 0.226 170 D C 1.503 177.892 176.300 0.148 0.000 1.020 170 D CA 0.646 54.714 54.000 0.113 0.000 0.892 170 D CB 0.175 41.026 40.800 0.085 0.000 0.900 170 D HN 0.170 nan 8.370 nan 0.000 0.531 171 S N -1.668 114.161 115.700 0.214 0.000 2.548 171 S HA 0.083 4.523 4.470 -0.051 0.000 0.215 171 S C 0.872 175.612 174.600 0.234 0.000 0.976 171 S CA -0.138 58.219 58.200 0.263 0.000 0.908 171 S CB 0.571 64.033 63.200 0.436 0.000 0.781 171 S HN 0.076 nan 8.310 nan 0.000 0.519 172 T N -0.033 114.647 114.554 0.211 0.000 2.843 172 T HA 0.490 4.810 4.350 -0.051 0.000 0.302 172 T C -0.167 174.598 174.700 0.108 0.000 1.232 172 T CA -0.799 61.407 62.100 0.177 0.000 1.009 172 T CB 1.588 70.602 68.868 0.243 0.000 1.254 172 T HN 0.134 nan 8.240 nan 0.000 0.504 173 R N 1.033 121.572 120.500 0.064 0.000 2.280 173 R HA 0.310 4.619 4.340 -0.051 0.000 0.195 173 R C 0.734 177.022 176.300 -0.021 0.000 0.935 173 R CA -0.071 56.041 56.100 0.020 0.000 1.033 173 R CB 0.126 30.429 30.300 0.005 0.000 0.964 173 R HN 0.465 nan 8.270 nan 0.000 0.489 174 I N 2.059 122.602 120.570 -0.046 0.000 2.754 174 I HA -0.007 4.132 4.170 -0.051 0.000 0.285 174 I C 0.810 176.869 176.117 -0.098 0.000 1.166 174 I CA -0.041 61.165 61.300 -0.157 0.000 1.417 174 I CB 0.362 38.132 38.000 -0.382 0.000 1.382 174 I HN 0.048 nan 8.210 nan 0.000 0.588 175 R N 5.069 125.493 120.500 -0.126 0.000 2.288 175 R HA 0.300 4.609 4.340 -0.051 0.000 0.330 175 R C -0.862 175.414 176.300 -0.040 0.000 1.069 175 R CA -0.464 55.594 56.100 -0.069 0.000 0.941 175 R CB 0.134 30.384 30.300 -0.082 0.000 0.998 175 R HN 0.362 nan 8.270 nan 0.000 0.452 176 I N 3.968 124.562 120.570 0.041 0.000 2.396 176 I HA 0.175 4.315 4.170 -0.051 0.000 0.292 176 I C 0.817 176.997 176.117 0.105 0.000 0.999 176 I CA 0.102 61.476 61.300 0.123 0.000 1.310 176 I CB 1.802 39.935 38.000 0.222 0.000 1.404 176 I HN 0.681 nan 8.210 nan 0.000 0.496 177 T N -0.389 114.237 114.554 0.120 0.000 2.938 177 T HA 0.359 4.679 4.350 -0.051 0.000 0.285 177 T C 0.493 175.261 174.700 0.112 0.000 1.028 177 T CA -0.706 61.444 62.100 0.083 0.000 1.005 177 T CB 1.214 70.108 68.868 0.043 0.000 1.157 177 T HN 0.441 nan 8.240 nan 0.000 0.550 178 D N 0.327 120.766 120.400 0.065 0.000 2.348 178 D HA -0.005 4.604 4.640 -0.051 0.000 0.216 178 D C 1.041 177.365 176.300 0.041 0.000 0.970 178 D CA 0.553 54.585 54.000 0.054 0.000 0.889 178 D CB -0.144 40.655 40.800 -0.002 0.000 0.912 178 D HN 0.445 nan 8.370 nan 0.000 0.524 179 N N -0.110 118.627 118.700 0.061 0.000 2.370 179 N HA 0.080 4.790 4.740 -0.051 0.000 0.198 179 N C 0.147 175.794 175.510 0.229 0.000 1.156 179 N CA 0.231 53.332 53.050 0.085 0.000 0.839 179 N CB 0.532 39.030 38.487 0.018 0.000 0.989 179 N HN 0.277 nan 8.380 nan 0.000 0.468 180 M N 0.122 119.895 119.600 0.287 0.000 2.572 180 M HA 0.457 4.906 4.480 -0.051 0.000 0.299 180 M C -1.133 175.390 176.300 0.372 0.000 1.205 180 M CA -1.047 54.434 55.300 0.302 0.000 0.876 180 M CB 2.529 35.342 32.600 0.354 0.000 1.728 180 M HN -0.063 nan 8.290 nan 0.000 0.458 181 F N 0.091 120.122 119.950 0.134 0.000 2.629 181 F HA 0.912 5.408 4.527 -0.051 0.000 0.316 181 F C -0.943 174.732 175.800 -0.207 0.000 1.081 181 F CA -1.440 56.535 58.000 -0.042 0.000 0.954 181 F CB 0.913 39.811 39.000 -0.169 0.000 1.337 181 F HN 0.809 nan 8.300 nan 0.000 0.474 182 c N 1.730 120.188 118.600 -0.236 0.000 2.614 182 c HA 1.017 5.557 4.570 -0.051 0.000 0.320 182 c C -0.577 173.378 174.090 -0.225 0.000 1.200 182 c CA -0.099 55.872 56.329 -0.597 0.000 1.700 182 c CB 0.673 42.407 42.510 -1.294 0.000 2.275 182 c HN 1.513 nan 8.230 nan 0.000 0.492 183 A N 1.902 124.651 122.820 -0.117 0.000 2.455 183 A HA 0.734 5.023 4.320 -0.051 0.000 0.300 183 A C -1.464 176.197 177.584 0.127 0.000 1.040 183 A CA -0.441 51.591 52.037 -0.008 0.000 0.697 183 A CB 0.640 19.611 19.000 -0.048 0.000 1.265 183 A HN 0.896 nan 8.150 nan 0.000 0.407 184 Y N 1.069 121.484 120.300 0.192 0.000 2.326 184 Y HA 0.276 4.795 4.550 -0.052 0.000 0.333 184 Y C 1.419 177.440 175.900 0.201 0.000 1.240 184 Y CA 0.263 58.465 58.100 0.169 0.000 1.365 184 Y CB 1.099 39.614 38.460 0.092 0.000 1.289 184 Y HN 0.759 nan 8.280 nan 0.000 0.548 185 K N 1.134 121.764 120.400 0.382 0.000 2.418 185 K HA 0.022 4.311 4.320 -0.051 0.000 0.195 185 K C -0.036 176.665 176.600 0.167 0.000 1.035 185 K CA 0.100 56.558 56.287 0.285 0.000 1.003 185 K CB 0.001 32.653 32.500 0.252 0.000 0.793 185 K HN 0.520 nan 8.250 nan 0.000 0.494 186 K N 1.285 121.492 120.400 -0.322 0.000 2.355 186 K HA -0.289 4.001 4.320 -0.051 0.000 0.431 186 K C 0.118 176.515 176.600 -0.339 0.000 1.858 186 K CA 1.369 57.363 56.287 -0.489 0.000 1.425 186 K CB -0.322 31.561 32.500 -1.027 0.000 1.203 186 K HN 0.390 nan 8.250 nan 0.000 0.676 187 R N -0.903 119.518 120.500 -0.132 0.000 3.132 187 R HA 0.771 5.080 4.340 -0.051 0.000 0.257 187 R C -0.388 176.039 176.300 0.213 0.000 1.203 187 R CA -0.659 55.510 56.100 0.116 0.000 1.008 187 R CB 1.389 31.721 30.300 0.053 0.000 1.378 187 R HN 1.072 nan 8.270 nan 0.000 0.448 188 G N 0.230 109.135 108.800 0.174 0.000 2.379 188 G HA2 0.298 4.228 3.960 -0.051 0.000 0.609 188 G HA3 0.298 4.228 3.960 -0.051 0.000 0.609 188 G C -2.066 172.921 174.900 0.144 0.000 1.484 188 G CA -0.127 45.068 45.100 0.158 0.000 0.921 188 G HN 0.767 nan 8.290 nan 0.000 0.658 189 D N -0.704 119.767 120.400 0.118 0.000 2.710 189 D HA 0.752 5.361 4.640 -0.051 0.000 0.276 189 D C 0.361 176.731 176.300 0.116 0.000 1.267 189 D CA 0.656 54.727 54.000 0.118 0.000 0.772 189 D CB 1.569 42.414 40.800 0.075 0.000 1.299 189 D HN 1.238 nan 8.370 nan 0.000 0.421 190 A N 0.059 122.957 122.820 0.131 0.000 2.259 190 A HA 0.732 5.022 4.320 -0.051 0.000 0.278 190 A C 0.049 177.676 177.584 0.071 0.000 1.107 190 A CA -0.094 52.008 52.037 0.109 0.000 0.828 190 A CB 0.618 19.690 19.000 0.119 0.000 1.111 190 A HN 0.694 nan 8.150 nan 0.000 0.498 191 c N -1.341 117.304 118.600 0.076 0.000 3.293 191 c HA 0.525 5.064 4.570 -0.051 0.000 0.362 191 c C -0.212 173.933 174.090 0.091 0.000 1.539 191 c CA -0.516 55.857 56.329 0.073 0.000 1.201 191 c CB 0.768 43.319 42.510 0.068 0.000 1.770 191 c HN 1.061 nan 8.230 nan 0.000 0.440 192 E N 0.270 120.524 120.200 0.090 0.000 2.452 192 E HA 0.363 4.683 4.350 -0.051 0.000 0.261 192 E C 1.069 177.740 176.600 0.118 0.000 0.987 192 E CA 1.537 58.001 56.400 0.107 0.000 0.926 192 E CB 0.195 29.948 29.700 0.089 0.000 0.934 192 E HN 1.527 nan 8.360 nan 0.000 0.452 193 G N 4.431 113.314 108.800 0.139 0.000 2.258 193 G HA2 -0.248 3.681 3.960 -0.051 0.000 0.233 193 G HA3 -0.248 3.681 3.960 -0.051 0.000 0.233 193 G C 0.672 175.677 174.900 0.176 0.000 1.006 193 G CA 0.309 45.501 45.100 0.153 0.000 0.620 193 G HN 0.669 nan 8.290 nan 0.000 0.511 194 D N 1.105 121.599 120.400 0.156 0.000 2.333 194 D HA 0.197 4.806 4.640 -0.051 0.000 0.208 194 D C 1.403 177.797 176.300 0.157 0.000 0.984 194 D CA 0.788 54.876 54.000 0.148 0.000 0.873 194 D CB -0.020 40.852 40.800 0.121 0.000 0.935 194 D HN 0.361 nan 8.370 nan 0.000 0.521 195 S N -0.216 115.587 115.700 0.172 0.000 2.715 195 S HA 0.185 4.624 4.470 -0.051 0.000 0.318 195 S C 1.572 176.235 174.600 0.105 0.000 1.242 195 S CA 0.998 59.308 58.200 0.184 0.000 1.044 195 S CB 0.423 63.777 63.200 0.256 0.000 0.760 195 S HN 0.515 nan 8.310 nan 0.000 0.501 196 G N 2.366 111.223 108.800 0.094 0.000 2.225 196 G HA2 -0.193 3.737 3.960 -0.051 0.000 0.254 196 G HA3 -0.193 3.737 3.960 -0.051 0.000 0.254 196 G C 0.420 175.410 174.900 0.149 0.000 0.988 196 G CA 0.024 45.173 45.100 0.081 0.000 0.625 196 G HN 1.158 nan 8.290 nan 0.000 0.527 197 G N 0.627 109.529 108.800 0.170 0.000 2.599 197 G HA2 0.607 4.536 3.960 -0.051 0.000 0.264 197 G HA3 0.607 4.536 3.960 -0.051 0.000 0.264 197 G C -2.129 172.907 174.900 0.226 0.000 1.200 197 G CA -0.309 44.902 45.100 0.184 0.000 0.896 197 G HN 0.339 nan 8.290 nan 0.000 0.536 198 P HA 0.300 nan 4.420 nan 0.000 0.290 198 P C -1.363 176.104 177.300 0.278 0.000 1.275 198 P CA -0.658 62.593 63.100 0.251 0.000 0.841 198 P CB 1.502 33.328 31.700 0.210 0.000 1.042 199 F N 4.652 124.700 119.950 0.163 0.000 2.334 199 F HA 0.373 4.870 4.527 -0.050 0.000 0.367 199 F C -0.361 175.510 175.800 0.118 0.000 1.115 199 F CA -0.528 57.527 58.000 0.090 0.000 1.116 199 F CB 0.503 39.476 39.000 -0.045 0.000 1.230 199 F HN 0.139 nan 8.300 nan 0.000 0.484 200 V N 4.545 124.395 119.914 -0.106 0.000 2.815 200 V HA 0.707 4.797 4.120 -0.051 0.000 0.314 200 V C -0.623 175.510 176.094 0.065 0.000 1.064 200 V CA -0.952 61.396 62.300 0.081 0.000 0.952 200 V CB 2.006 33.940 31.823 0.185 0.000 1.020 200 V HN 0.787 nan 8.190 nan 0.000 0.439 201 M N 2.761 122.469 119.600 0.181 0.000 2.457 201 M HA 0.540 4.990 4.480 -0.051 0.000 0.300 201 M C -0.761 175.484 176.300 -0.093 0.000 1.141 201 M CA -0.579 54.758 55.300 0.062 0.000 0.901 201 M CB 2.679 35.294 32.600 0.026 0.000 1.687 201 M HN 0.753 nan 8.290 nan 0.000 0.449 202 K N 1.357 121.439 120.400 -0.530 0.000 2.264 202 K HA 0.324 4.613 4.320 -0.051 0.000 0.277 202 K C 0.318 176.680 176.600 -0.396 0.000 1.067 202 K CA -0.149 55.609 56.287 -0.882 0.000 0.900 202 K CB 1.317 32.919 32.500 -1.497 0.000 1.124 202 K HN 0.763 nan 8.250 nan 0.000 0.469 203 S N 3.916 119.505 115.700 -0.186 0.000 2.118 203 S HA -0.187 4.253 4.470 -0.051 0.000 0.160 203 S C 0.879 175.395 174.600 -0.140 0.000 1.407 203 S CA 1.359 59.501 58.200 -0.096 0.000 2.425 203 S CB -0.392 62.835 63.200 0.046 0.000 0.270 203 S HN 1.031 nan 8.310 nan 0.000 0.349 204 N N 0.840 119.533 118.700 -0.011 0.000 2.231 204 N HA -0.361 4.349 4.740 -0.051 0.000 0.232 204 N C -0.341 175.161 175.510 -0.013 0.000 1.357 204 N CA 1.042 54.096 53.050 0.006 0.000 0.795 204 N CB -1.550 36.965 38.487 0.047 0.000 1.266 204 N HN 0.624 nan 8.380 nan 0.000 0.616 205 N N -0.739 117.928 118.700 -0.055 0.000 2.725 205 N HA -0.168 4.542 4.740 -0.051 0.000 0.249 205 N C -0.845 174.589 175.510 -0.126 0.000 1.103 205 N CA 1.318 54.299 53.050 -0.115 0.000 0.707 205 N CB -0.806 37.636 38.487 -0.074 0.000 1.043 205 N HN 0.649 nan 8.380 nan 0.000 0.553 206 R N -0.961 119.477 120.500 -0.103 0.000 2.668 206 R HA 0.392 4.701 4.340 -0.051 0.000 0.279 206 R C -0.255 175.908 176.300 -0.227 0.000 0.976 206 R CA -0.574 55.451 56.100 -0.124 0.000 0.978 206 R CB 0.812 31.006 30.300 -0.177 0.000 1.133 206 R HN 0.051 nan 8.270 nan 0.000 0.484 207 W N 1.774 122.949 121.300 -0.209 0.000 2.316 207 W HA 0.272 4.906 4.660 -0.045 0.000 0.311 207 W C -0.481 175.721 176.519 -0.529 0.000 1.217 207 W CA 0.056 57.248 57.345 -0.255 0.000 1.199 207 W CB 0.491 29.790 29.460 -0.269 0.000 1.202 207 W HN 0.395 nan 8.180 nan 0.000 0.528 208 Y N 1.357 121.646 120.300 -0.018 0.000 2.393 208 Y HA 0.216 4.736 4.550 -0.050 0.000 0.341 208 Y C 0.187 176.066 175.900 -0.035 0.000 0.988 208 Y CA -1.309 56.755 58.100 -0.061 0.000 1.078 208 Y CB 1.811 40.248 38.460 -0.038 0.000 1.203 208 Y HN 0.304 nan 8.280 nan 0.000 0.453 209 Q N 3.610 123.464 119.800 0.089 0.000 2.361 209 Q HA 0.199 4.508 4.340 -0.051 0.000 0.250 209 Q C 0.027 176.165 176.000 0.229 0.000 1.023 209 Q CA -0.396 55.479 55.803 0.120 0.000 0.915 209 Q CB 0.621 29.392 28.738 0.057 0.000 1.238 209 Q HN 0.767 nan 8.270 nan 0.000 0.451 210 M N 1.939 121.713 119.600 0.289 0.000 2.486 210 M HA 0.268 4.717 4.480 -0.051 0.000 0.264 210 M C 0.757 177.294 176.300 0.395 0.000 1.125 210 M CA 0.536 55.994 55.300 0.263 0.000 1.144 210 M CB 0.010 32.697 32.600 0.145 0.000 1.353 210 M HN 0.556 nan 8.290 nan 0.000 0.466 211 G N 0.398 109.500 108.800 0.504 0.000 2.694 211 G HA2 0.731 4.661 3.960 -0.051 0.000 0.290 211 G HA3 0.731 4.661 3.960 -0.051 0.000 0.290 211 G C -1.421 173.707 174.900 0.379 0.000 1.386 211 G CA -0.619 44.752 45.100 0.451 0.000 0.872 211 G HN 0.133 nan 8.290 nan 0.000 0.475 212 I N 0.601 121.357 120.570 0.309 0.000 2.465 212 I HA 0.269 4.409 4.170 -0.051 0.000 0.291 212 I C 0.045 176.318 176.117 0.259 0.000 1.014 212 I CA -1.101 60.368 61.300 0.282 0.000 1.093 212 I CB 2.307 40.434 38.000 0.212 0.000 1.267 212 I HN 0.105 nan 8.210 nan 0.000 0.431 213 V N 4.989 125.060 119.914 0.261 0.000 2.509 213 V HA -0.045 4.045 4.120 -0.051 0.000 0.297 213 V C 0.908 177.042 176.094 0.066 0.000 1.014 213 V CA 0.840 63.180 62.300 0.067 0.000 1.127 213 V CB 0.758 32.666 31.823 0.141 0.000 0.925 213 V HN 0.995 nan 8.190 nan 0.000 0.480 214 S N 5.253 120.912 115.700 -0.068 0.000 3.148 214 S HA 0.310 4.750 4.470 -0.051 0.000 0.246 214 S C -0.043 174.679 174.600 0.203 0.000 1.041 214 S CA -0.018 58.300 58.200 0.196 0.000 0.813 214 S CB 0.548 63.869 63.200 0.202 0.000 0.813 214 S HN 0.877 nan 8.310 nan 0.000 0.546 215 W N -0.156 121.084 121.300 -0.099 0.000 2.989 215 W HA 0.619 5.248 4.660 -0.052 0.000 0.344 215 W C -0.588 175.923 176.519 -0.014 0.000 1.233 215 W CA -0.551 56.736 57.345 -0.098 0.000 1.187 215 W CB 0.338 29.718 29.460 -0.135 0.000 1.443 215 W HN 0.499 nan 8.180 nan 0.000 0.573 216 G N 0.392 109.384 108.800 0.320 0.000 2.451 216 G HA2 0.484 4.413 3.960 -0.051 0.000 0.292 216 G HA3 0.484 4.413 3.960 -0.051 0.000 0.292 216 G C -2.068 172.997 174.900 0.274 0.000 1.427 216 G CA -0.848 44.369 45.100 0.196 0.000 0.792 216 G HN 0.531 nan 8.290 nan 0.000 0.498 220 c N 0.530 119.151 118.600 0.036 0.000 3.370 220 c HA 0.796 5.336 4.570 -0.051 0.000 0.190 220 c C 0.116 174.220 174.090 0.023 0.000 1.647 220 c CA -0.607 55.742 56.329 0.033 0.000 1.277 220 c CB -1.249 41.287 42.510 0.043 0.000 2.037 220 c HN 0.617 nan 8.230 nan 0.000 0.537 221 R N 0.309 120.791 120.500 -0.029 0.000 2.907 221 R HA 0.161 4.470 4.340 -0.051 0.000 0.246 221 R C -2.050 174.205 176.300 -0.076 0.000 1.082 221 R CA -0.680 55.399 56.100 -0.035 0.000 1.003 221 R CB 0.925 31.213 30.300 -0.020 0.000 1.261 221 R HN 0.203 nan 8.270 nan 0.000 0.474 222 D N 0.499 120.869 120.400 -0.051 0.000 2.488 222 D HA 0.214 4.824 4.640 -0.051 0.000 0.238 222 D C 1.398 177.642 176.300 -0.093 0.000 1.138 222 D CA 2.307 56.268 54.000 -0.065 0.000 0.873 222 D CB 0.751 41.538 40.800 -0.022 0.000 1.183 222 D HN 0.744 nan 8.370 nan 0.000 0.458 223 G N 0.407 109.116 108.800 -0.152 0.000 2.184 223 G HA2 -0.220 3.709 3.960 -0.051 0.000 0.264 223 G HA3 -0.220 3.709 3.960 -0.051 0.000 0.264 223 G C 0.486 175.251 174.900 -0.225 0.000 0.975 223 G CA 0.925 45.949 45.100 -0.127 0.000 0.642 223 G HN 0.833 nan 8.290 nan 0.000 0.536 224 K N -0.773 119.398 120.400 -0.383 0.000 2.221 224 K HA 0.894 5.183 4.320 -0.051 0.000 0.243 224 K C -0.756 175.408 176.600 -0.726 0.000 0.968 224 K CA -0.593 55.512 56.287 -0.302 0.000 0.846 224 K CB 1.377 33.831 32.500 -0.076 0.000 1.141 224 K HN 0.660 nan 8.250 nan 0.000 0.434 225 Y N -0.688 119.608 120.300 -0.006 0.000 2.512 225 Y HA 0.555 5.075 4.550 -0.051 0.000 0.348 225 Y C 0.980 176.734 175.900 -0.244 0.000 0.990 225 Y CA -1.153 56.861 58.100 -0.144 0.000 1.033 225 Y CB 2.615 40.906 38.460 -0.281 0.000 1.259 225 Y HN 0.839 nan 8.280 nan 0.000 0.461 226 G N 1.459 110.202 108.800 -0.095 0.000 2.432 226 G HA2 0.421 4.351 3.960 -0.051 0.000 0.257 226 G HA3 0.421 4.351 3.960 -0.051 0.000 0.257 226 G C -1.356 173.152 174.900 -0.655 0.000 1.238 226 G CA -0.107 44.832 45.100 -0.268 0.000 0.838 226 G HN 0.351 nan 8.290 nan 0.000 0.547 227 F N 0.290 119.683 119.950 -0.928 0.000 2.450 227 F HA 0.546 5.042 4.527 -0.052 0.000 0.332 227 F C -0.430 174.684 175.800 -1.143 0.000 1.093 227 F CA -0.395 56.983 58.000 -1.037 0.000 1.003 227 F CB 2.072 40.043 39.000 -1.714 0.000 1.151 227 F HN 0.331 nan 8.300 nan 0.000 0.474 228 Y N 0.078 120.022 120.300 -0.593 0.000 2.425 228 Y HA 0.376 4.895 4.550 -0.052 0.000 0.344 228 Y C 0.164 175.809 175.900 -0.425 0.000 0.969 228 Y CA -1.368 56.345 58.100 -0.646 0.000 1.052 228 Y CB 1.695 39.364 38.460 -1.319 0.000 1.215 228 Y HN 0.433 nan 8.280 nan 0.000 0.451 229 T N 2.948 117.507 114.554 0.008 0.000 2.902 229 T HA -0.064 4.256 4.350 -0.051 0.000 0.301 229 T C -0.216 174.627 174.700 0.238 0.000 1.012 229 T CA 0.091 62.274 62.100 0.139 0.000 1.151 229 T CB -0.168 68.800 68.868 0.167 0.000 0.946 229 T HN 0.457 nan 8.240 nan 0.000 0.542 230 H N 4.271 123.474 119.070 0.222 0.000 2.969 230 H HA 0.215 4.741 4.556 -0.051 0.000 0.269 230 H C 0.929 176.415 175.328 0.265 0.000 1.223 230 H CA -0.709 55.552 56.048 0.354 0.000 1.400 230 H CB -0.006 29.954 29.762 0.330 0.000 1.500 230 H HN 0.383 nan 8.280 nan 0.000 0.486 231 V N 5.904 126.096 119.914 0.464 0.000 2.343 231 V HA -0.272 3.817 4.120 -0.051 0.000 0.247 231 V C 2.194 178.501 176.094 0.355 0.000 1.051 231 V CA 1.850 64.365 62.300 0.359 0.000 1.036 231 V CB -0.886 31.125 31.823 0.314 0.000 0.654 231 V HN 0.617 nan 8.190 nan 0.000 0.451 232 F N 1.127 121.284 119.950 0.345 0.000 2.171 232 F HA -0.127 4.370 4.527 -0.052 0.000 0.300 232 F C 2.512 178.416 175.800 0.172 0.000 1.090 232 F CA 1.513 59.658 58.000 0.242 0.000 1.293 232 F CB -0.280 38.855 39.000 0.224 0.000 1.013 232 F HN -0.054 nan 8.300 nan 0.000 0.486 233 R N 0.355 120.829 120.500 -0.044 0.000 2.189 233 R HA -0.011 4.299 4.340 -0.051 0.000 0.223 233 R C 1.592 177.790 176.300 -0.169 0.000 1.092 233 R CA 1.011 56.946 56.100 -0.276 0.000 0.989 233 R CB -0.533 29.566 30.300 -0.336 0.000 0.876 233 R HN 0.387 nan 8.270 nan 0.000 0.457 234 L N -0.307 120.903 121.223 -0.022 0.000 2.857 234 L HA 0.149 4.458 4.340 -0.051 0.000 0.249 234 L C 2.340 179.319 176.870 0.181 0.000 1.172 234 L CA 0.052 54.970 54.840 0.129 0.000 0.980 234 L CB 0.161 42.333 42.059 0.188 0.000 1.299 234 L HN -0.010 nan 8.230 nan 0.000 0.535 235 K N 1.071 121.461 120.400 -0.017 0.000 2.097 235 K HA -0.157 4.133 4.320 -0.051 0.000 0.206 235 K C 2.397 178.994 176.600 -0.004 0.000 1.049 235 K CA 1.849 58.126 56.287 -0.015 0.000 0.933 235 K CB -0.889 31.519 32.500 -0.153 0.000 0.717 235 K HN 0.390 nan 8.250 nan 0.000 0.442 236 K N -0.141 120.247 120.400 -0.019 0.000 2.097 236 K HA -0.109 4.181 4.320 -0.051 0.000 0.206 236 K C 1.966 178.589 176.600 0.039 0.000 1.049 236 K CA 1.639 57.923 56.287 -0.005 0.000 0.933 236 K CB -1.168 31.329 32.500 -0.006 0.000 0.717 236 K HN 0.821 nan 8.250 nan 0.000 0.442 237 W N 0.689 121.960 121.300 -0.047 0.000 2.388 237 W HA -0.027 4.601 4.660 -0.052 0.000 0.294 237 W C 1.629 178.091 176.519 -0.096 0.000 1.212 237 W CA 1.398 58.695 57.345 -0.079 0.000 1.271 237 W CB 0.016 29.414 29.460 -0.103 0.000 1.126 237 W HN 0.222 nan 8.180 nan 0.000 0.535 238 I N 0.568 121.078 120.570 -0.099 0.000 2.179 238 I HA -0.334 3.806 4.170 -0.051 0.000 0.242 238 I C 2.488 178.308 176.117 -0.494 0.000 1.088 238 I CA 1.869 62.931 61.300 -0.397 0.000 1.357 238 I CB -0.706 37.245 38.000 -0.081 0.000 1.051 238 I HN 0.058 nan 8.210 nan 0.000 0.409 239 Q N 1.420 121.042 119.800 -0.297 0.000 2.123 239 Q HA -0.224 4.085 4.340 -0.051 0.000 0.199 239 Q C 2.008 177.811 176.000 -0.329 0.000 0.966 239 Q CA 1.778 57.412 55.803 -0.281 0.000 0.845 239 Q CB -0.090 28.554 28.738 -0.156 0.000 0.907 239 Q HN 0.438 nan 8.270 nan 0.000 0.439 240 K N -0.886 119.324 120.400 -0.316 0.000 2.044 240 K HA -0.143 4.146 4.320 -0.051 0.000 0.210 240 K C 1.666 178.016 176.600 -0.417 0.000 1.049 240 K CA 2.012 58.116 56.287 -0.305 0.000 0.927 240 K CB -0.817 31.548 32.500 -0.225 0.000 0.713 240 K HN 0.091 nan 8.250 nan 0.000 0.443 241 V N 1.158 120.698 119.914 -0.625 0.000 2.295 241 V HA -0.207 3.882 4.120 -0.051 0.000 0.246 241 V C 2.436 178.182 176.094 -0.579 0.000 1.049 241 V CA 2.070 63.991 62.300 -0.633 0.000 1.024 241 V CB -0.416 30.767 31.823 -1.066 0.000 0.648 241 V HN 0.349 nan 8.190 nan 0.000 0.447 242 I N 0.200 120.300 120.570 -0.783 0.000 2.252 242 I HA -0.202 3.937 4.170 -0.051 0.000 0.245 242 I C 2.160 178.073 176.117 -0.340 0.000 1.102 242 I CA 1.492 62.320 61.300 -0.787 0.000 1.385 242 I CB -0.501 36.929 38.000 -0.949 0.000 1.064 242 I HN 0.302 nan 8.210 nan 0.000 0.414 243 D N 0.289 120.501 120.400 -0.314 0.000 2.144 243 D HA -0.238 4.371 4.640 -0.051 0.000 0.200 243 D C 2.091 178.259 176.300 -0.220 0.000 0.978 243 D CA 1.058 54.933 54.000 -0.208 0.000 0.833 243 D CB -0.246 40.441 40.800 -0.188 0.000 0.961 243 D HN 0.434 nan 8.370 nan 0.000 0.470 244 Q N -0.938 118.654 119.800 -0.347 0.000 2.331 244 Q HA -0.007 4.302 4.340 -0.051 0.000 0.203 244 Q C 0.447 176.054 176.000 -0.656 0.000 0.944 244 Q CA 0.683 56.154 55.803 -0.553 0.000 0.892 244 Q CB 0.131 28.391 28.738 -0.797 0.000 0.983 244 Q HN 0.271 nan 8.270 nan 0.000 0.482 245 F N -0.053 119.874 119.950 -0.038 0.000 2.775 245 F HA 0.385 4.881 4.527 -0.051 0.000 0.313 245 F C 0.980 176.916 175.800 0.227 0.000 1.121 245 F CA -0.179 57.889 58.000 0.112 0.000 1.206 245 F CB 0.907 40.005 39.000 0.164 0.000 1.052 245 F HN 0.152 nan 8.300 nan 0.000 0.524 246 G N 0.000 108.945 108.800 0.241 0.000 5.446 246 G HA2 0.000 3.929 3.960 -0.051 0.000 0.244 246 G HA3 0.000 3.929 3.960 -0.051 0.000 0.244 246 G CA 0.000 45.248 45.100 0.247 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925