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 1ko3_1_A DATA FIRST_RESID 30 DATA SEQUENCE EYPTVSEIPV GEVRLYXQIA DGVWSHIATQ SFDGAXVYPS NGLIVRDGDE DATA SEQUENCE LLLIDTAWGA KNTAALLAEI EXKQIGLPXV TRAVSTHFHD DRVGGVDVLR DATA SEQUENCE AAXGVATYAS PSTRRLAEVE GXXXXXXXXX XXXXXNEIPT HSLEGLSSSG DATA SEQUENCE DAVRFGPVEL FYPGAAHSTD NLVVYVXXXP SAXXXSVLYG GCAIYELSRT DATA SEQUENCE SAGNVADADL AEWPTSIERI QQHYPEAQFV IPGHGLXXXX XXXXXXXPGG DATA SEQUENCE LDLLKHTTNV VKAHTN 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 30 E HA 0.000 nan 4.350 nan 0.000 0.291 30 E C 0.000 176.685 176.600 0.142 0.000 1.382 30 E CA 0.000 56.493 56.400 0.154 0.000 0.976 30 E CB 0.000 29.815 29.700 0.191 0.000 0.812 31 Y N 5.237 125.469 120.300 -0.114 0.000 2.496 31 Y HA 0.308 4.856 4.550 -0.005 0.000 0.334 31 Y C -2.103 173.688 175.900 -0.182 0.000 1.080 31 Y CA -1.822 56.027 58.100 -0.419 0.000 1.355 31 Y CB 0.773 38.930 38.460 -0.504 0.000 1.193 31 Y HN 0.053 nan 8.280 nan 0.000 0.523 32 P HA 0.050 nan 4.420 nan 0.000 0.268 32 P C -0.565 176.691 177.300 -0.074 0.000 1.204 32 P CA -0.001 62.971 63.100 -0.214 0.000 0.768 32 P CB 1.029 32.593 31.700 -0.226 0.000 0.842 33 T N -2.232 112.323 114.554 0.001 0.000 2.905 33 T HA 0.288 4.635 4.350 -0.004 0.000 0.283 33 T C 1.393 176.110 174.700 0.029 0.000 1.031 33 T CA -0.250 61.877 62.100 0.045 0.000 1.002 33 T CB 0.591 69.483 68.868 0.040 0.000 1.200 33 T HN 0.171 nan 8.240 nan 0.000 0.560 34 V N -0.639 119.295 119.914 0.035 0.000 2.828 34 V HA -0.085 4.032 4.120 -0.004 0.000 0.260 34 V C 2.250 178.350 176.094 0.010 0.000 1.101 34 V CA 1.856 64.171 62.300 0.024 0.000 1.123 34 V CB -1.823 30.009 31.823 0.014 0.000 0.704 34 V HN 0.818 nan 8.190 nan 0.000 0.493 35 S N 1.294 116.999 115.700 0.007 0.000 2.343 35 S HA -0.161 4.307 4.470 -0.004 0.000 0.219 35 S C 1.651 176.253 174.600 0.002 0.000 1.033 35 S CA 1.937 60.139 58.200 0.003 0.000 1.014 35 S CB -0.404 62.799 63.200 0.004 0.000 0.915 35 S HN 0.719 nan 8.310 nan 0.000 0.435 36 E N 0.547 120.748 120.200 0.002 0.000 2.463 36 E HA 0.254 4.601 4.350 -0.004 0.000 0.191 36 E C -0.383 176.217 176.600 -0.001 0.000 1.083 36 E CA 0.211 56.611 56.400 -0.000 0.000 0.872 36 E CB -0.129 29.569 29.700 -0.003 0.000 0.966 36 E HN 0.487 nan 8.360 nan 0.000 0.491 37 I N 0.960 121.532 120.570 0.003 0.000 2.468 37 I HA 0.310 4.478 4.170 -0.004 0.000 0.284 37 I C -2.550 173.570 176.117 0.005 0.000 1.038 37 I CA -2.506 58.798 61.300 0.006 0.000 1.083 37 I CB 2.217 40.226 38.000 0.015 0.000 1.223 37 I HN -0.248 nan 8.210 nan 0.000 0.443 38 P HA 0.173 nan 4.420 nan 0.000 0.284 38 P C -0.314 176.982 177.300 -0.007 0.000 1.253 38 P CA -0.399 62.699 63.100 -0.004 0.000 0.800 38 P CB 0.956 32.653 31.700 -0.005 0.000 0.961 39 V N 3.262 123.167 119.914 -0.014 0.000 2.506 39 V HA 0.205 4.322 4.120 -0.004 0.000 0.296 39 V C 1.648 177.726 176.094 -0.026 0.000 1.004 39 V CA 1.976 64.260 62.300 -0.026 0.000 1.150 39 V CB -0.801 30.999 31.823 -0.037 0.000 0.911 39 V HN 1.065 nan 8.190 nan 0.000 0.476 40 G N 3.656 112.441 108.800 -0.025 0.000 2.211 40 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.201 40 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.201 40 G C -0.016 174.878 174.900 -0.009 0.000 0.997 40 G CA -0.008 45.080 45.100 -0.020 0.000 0.652 40 G HN 0.617 nan 8.290 nan 0.000 0.500 41 E N -0.641 119.557 120.200 -0.003 0.000 2.249 41 E HA 0.713 5.060 4.350 -0.004 0.000 0.263 41 E C -0.751 175.858 176.600 0.016 0.000 0.950 41 E CA -0.857 55.544 56.400 0.002 0.000 0.827 41 E CB 2.815 32.515 29.700 -0.000 0.000 1.220 41 E HN 0.119 nan 8.360 nan 0.000 0.411 42 V N 1.638 121.560 119.914 0.013 0.000 2.789 42 V HA 0.465 4.583 4.120 -0.004 0.000 0.311 42 V C -0.543 175.564 176.094 0.021 0.000 1.073 42 V CA -0.931 61.387 62.300 0.030 0.000 0.921 42 V CB 2.008 33.844 31.823 0.021 0.000 1.009 42 V HN 0.530 nan 8.190 nan 0.000 0.426 43 R N 3.207 123.728 120.500 0.035 0.000 2.670 43 R HA 0.697 5.035 4.340 -0.004 0.000 0.289 43 R C -1.320 175.011 176.300 0.051 0.000 0.965 43 R CA -0.660 55.454 56.100 0.023 0.000 0.899 43 R CB 2.225 32.523 30.300 -0.003 0.000 1.173 43 R HN 0.579 nan 8.270 nan 0.000 0.456 44 L N 2.451 123.711 121.223 0.062 0.000 2.331 44 L HA 0.552 4.889 4.340 -0.004 0.000 0.275 44 L C -0.512 176.482 176.870 0.205 0.000 1.022 44 L CA -0.860 54.053 54.840 0.121 0.000 0.812 44 L CB 1.101 43.179 42.059 0.032 0.000 1.257 44 L HN 0.540 nan 8.230 nan 0.000 0.435 48 I N 1.210 121.661 120.570 -0.198 0.000 2.731 48 I HA 0.393 4.560 4.170 -0.004 0.000 0.260 48 I C 0.802 176.907 176.117 -0.019 0.000 1.138 48 I CA 0.862 62.136 61.300 -0.043 0.000 1.461 48 I CB 0.579 38.655 38.000 0.127 0.000 1.128 48 I HN 0.566 nan 8.210 nan 0.000 0.438 49 A N 0.005 122.769 122.820 -0.093 0.000 2.493 49 A HA 0.354 4.671 4.320 -0.004 0.000 0.300 49 A C -1.564 175.874 177.584 -0.243 0.000 1.152 49 A CA -0.611 51.400 52.037 -0.044 0.000 0.643 49 A CB 0.437 19.485 19.000 0.078 0.000 1.316 49 A HN 0.072 nan 8.150 nan 0.000 0.469 50 D N 0.044 120.330 120.400 -0.190 0.000 2.434 50 D HA 0.405 5.043 4.640 -0.004 0.000 0.252 50 D C 1.294 177.408 176.300 -0.310 0.000 1.185 50 D CA 2.134 55.987 54.000 -0.244 0.000 0.886 50 D CB 0.177 40.892 40.800 -0.142 0.000 1.148 50 D HN 1.878 nan 8.370 nan 0.000 0.483 51 G N 2.419 110.918 108.800 -0.502 0.000 2.179 51 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.257 51 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.257 51 G C -0.085 174.554 174.900 -0.435 0.000 1.010 51 G CA 0.375 45.201 45.100 -0.456 0.000 0.736 51 G HN 0.651 nan 8.290 nan 0.000 0.513 52 V N 0.216 119.724 119.914 -0.677 0.000 2.668 52 V HA 0.756 4.874 4.120 -0.004 0.000 0.304 52 V C -0.214 175.711 176.094 -0.282 0.000 1.071 52 V CA -1.113 61.049 62.300 -0.230 0.000 0.894 52 V CB 1.668 33.434 31.823 -0.094 0.000 1.008 52 V HN 0.339 nan 8.190 nan 0.000 0.425 53 W N 1.506 122.825 121.300 0.031 0.000 2.962 53 W HA 0.673 5.331 4.660 -0.004 0.000 0.341 53 W C -0.082 176.480 176.519 0.072 0.000 1.155 53 W CA -0.784 56.593 57.345 0.053 0.000 1.165 53 W CB 2.481 31.965 29.460 0.039 0.000 1.435 53 W HN 0.569 nan 8.180 nan 0.000 0.546 54 S N 0.033 115.961 115.700 0.379 0.000 2.537 54 S HA 0.601 5.068 4.470 -0.004 0.000 0.301 54 S C -1.000 173.725 174.600 0.208 0.000 1.092 54 S CA -0.676 57.651 58.200 0.212 0.000 1.048 54 S CB 1.647 65.016 63.200 0.283 0.000 1.053 54 S HN 0.472 nan 8.310 nan 0.000 0.501 55 H N -0.417 118.715 119.070 0.104 0.000 2.469 55 H HA 0.799 5.353 4.556 -0.005 0.000 0.342 55 H C -1.311 174.060 175.328 0.071 0.000 1.115 55 H CA -1.098 54.987 56.048 0.062 0.000 1.204 55 H CB 0.588 30.361 29.762 0.019 0.000 1.492 55 H HN 0.485 nan 8.280 nan 0.000 0.499 56 I N 2.329 122.999 120.570 0.167 0.000 2.436 56 I HA 0.685 4.853 4.170 -0.004 0.000 0.289 56 I C -0.168 176.041 176.117 0.153 0.000 1.010 56 I CA -0.488 60.887 61.300 0.125 0.000 1.098 56 I CB 1.671 39.677 38.000 0.010 0.000 1.266 56 I HN 0.991 nan 8.210 nan 0.000 0.434 57 A N 3.386 126.324 122.820 0.197 0.000 2.483 57 A HA 1.011 5.328 4.320 -0.004 0.000 0.286 57 A C -0.477 177.213 177.584 0.176 0.000 1.207 57 A CA -0.412 51.728 52.037 0.171 0.000 0.764 57 A CB 1.694 20.817 19.000 0.206 0.000 1.341 57 A HN 0.681 nan 8.150 nan 0.000 0.428 58 T N -1.957 112.660 114.554 0.105 0.000 2.883 58 T HA 0.733 5.080 4.350 -0.004 0.000 0.296 58 T C -1.025 173.613 174.700 -0.104 0.000 1.117 58 T CA -0.659 61.480 62.100 0.066 0.000 1.006 58 T CB 1.887 70.777 68.868 0.037 0.000 1.191 58 T HN 0.915 nan 8.240 nan 0.000 0.508 59 Q N 0.367 120.032 119.800 -0.225 0.000 2.352 59 Q HA 0.540 4.877 4.340 -0.004 0.000 0.270 59 Q C -1.273 174.574 176.000 -0.256 0.000 1.006 59 Q CA -0.289 55.202 55.803 -0.521 0.000 0.880 59 Q CB 2.402 30.189 28.738 -1.584 0.000 1.392 59 Q HN 0.880 nan 8.270 nan 0.000 0.401 60 S N 2.461 118.072 115.700 -0.147 0.000 2.585 60 S HA 0.682 5.150 4.470 -0.004 0.000 0.273 60 S C -0.940 173.740 174.600 0.133 0.000 1.339 60 S CA -0.097 58.115 58.200 0.020 0.000 1.028 60 S CB 0.261 63.453 63.200 -0.013 0.000 0.906 60 S HN 0.473 nan 8.310 nan 0.000 0.528 61 F N 2.500 122.504 119.950 0.090 0.000 3.152 61 F HA 0.264 4.788 4.527 -0.005 0.000 0.367 61 F C -0.439 175.451 175.800 0.150 0.000 1.272 61 F CA -0.474 57.592 58.000 0.110 0.000 1.172 61 F CB 0.671 39.738 39.000 0.111 0.000 1.552 61 F HN 0.646 nan 8.300 nan 0.000 0.616 62 D N 4.237 124.511 120.400 -0.210 0.000 2.746 62 D HA -0.116 4.522 4.640 -0.004 0.000 0.236 62 D C 1.003 177.328 176.300 0.043 0.000 1.129 62 D CA 2.372 56.294 54.000 -0.131 0.000 0.691 62 D CB -0.988 39.733 40.800 -0.131 0.000 1.077 62 D HN 1.531 nan 8.370 nan 0.000 0.432 63 G N -1.922 106.903 108.800 0.042 0.000 2.420 63 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.221 63 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.221 63 G C 0.691 175.633 174.900 0.069 0.000 1.117 63 G CA 0.915 46.043 45.100 0.048 0.000 0.657 63 G HN 1.434 nan 8.290 nan 0.000 0.512 67 Y N 5.190 125.519 120.300 0.049 0.000 2.468 67 Y HA 0.782 5.329 4.550 -0.004 0.000 0.342 67 Y C -2.181 173.821 175.900 0.171 0.000 1.021 67 Y CA -2.509 55.649 58.100 0.096 0.000 1.079 67 Y CB 2.333 40.857 38.460 0.106 0.000 1.226 67 Y HN 0.390 nan 8.280 nan 0.000 0.460 68 P HA 0.364 nan 4.420 nan 0.000 0.280 68 P C -0.993 176.608 177.300 0.501 0.000 1.272 68 P CA -0.601 62.691 63.100 0.320 0.000 0.819 68 P CB 2.238 34.072 31.700 0.223 0.000 1.122 69 S N 0.675 116.616 115.700 0.403 0.000 2.543 69 S HA 0.409 4.876 4.470 -0.004 0.000 0.271 69 S C -1.181 173.499 174.600 0.133 0.000 1.148 69 S CA -0.730 57.659 58.200 0.315 0.000 0.914 69 S CB 0.404 63.908 63.200 0.508 0.000 1.096 69 S HN 0.334 nan 8.310 nan 0.000 0.471 70 N N 1.726 120.413 118.700 -0.022 0.000 2.417 70 N HA 0.703 5.440 4.740 -0.004 0.000 0.300 70 N C -0.004 175.390 175.510 -0.193 0.000 1.102 70 N CA -0.422 52.602 53.050 -0.042 0.000 0.886 70 N CB 1.809 40.349 38.487 0.088 0.000 1.203 70 N HN 0.765 nan 8.380 nan 0.000 0.496 71 G N -0.225 108.138 108.800 -0.729 0.000 2.733 71 G HA2 0.661 4.618 3.960 -0.004 0.000 0.288 71 G HA3 0.661 4.618 3.960 -0.004 0.000 0.288 71 G C -1.619 172.745 174.900 -0.894 0.000 1.373 71 G CA -0.272 44.176 45.100 -1.086 0.000 0.895 71 G HN 0.364 nan 8.290 nan 0.000 0.479 72 L N -0.636 120.228 121.223 -0.597 0.000 2.341 72 L HA 0.802 5.139 4.340 -0.004 0.000 0.267 72 L C -0.874 176.016 176.870 0.033 0.000 1.009 72 L CA -0.846 53.819 54.840 -0.292 0.000 0.819 72 L CB 2.085 43.862 42.059 -0.469 0.000 1.323 72 L HN 0.451 nan 8.230 nan 0.000 0.425 73 I N 3.435 124.097 120.570 0.153 0.000 2.534 73 I HA 0.501 4.668 4.170 -0.004 0.000 0.288 73 I C -1.334 174.977 176.117 0.323 0.000 1.077 73 I CA -0.746 60.676 61.300 0.204 0.000 1.051 73 I CB 2.064 40.155 38.000 0.152 0.000 1.234 73 I HN 0.131 nan 8.210 nan 0.000 0.425 74 V N 5.744 125.794 119.914 0.226 0.000 2.482 74 V HA 0.401 4.518 4.120 -0.004 0.000 0.295 74 V C 0.124 176.343 176.094 0.208 0.000 1.026 74 V CA -0.766 61.667 62.300 0.223 0.000 0.856 74 V CB 1.809 33.698 31.823 0.109 0.000 1.001 74 V HN 0.720 nan 8.190 nan 0.000 0.424 75 R N 2.612 123.290 120.500 0.297 0.000 2.484 75 R HA 0.132 4.470 4.340 -0.004 0.000 0.293 75 R C -0.539 175.817 176.300 0.093 0.000 1.023 75 R CA 0.218 56.446 56.100 0.214 0.000 1.037 75 R CB 0.326 30.782 30.300 0.259 0.000 0.951 75 R HN 0.816 nan 8.270 nan 0.000 0.418 76 D N 4.069 124.501 120.400 0.053 0.000 2.434 76 D HA 0.296 4.933 4.640 -0.004 0.000 0.275 76 D C 0.580 176.880 176.300 -0.001 0.000 1.172 76 D CA 0.691 54.696 54.000 0.008 0.000 0.916 76 D CB 0.622 41.409 40.800 -0.022 0.000 1.041 76 D HN 0.773 nan 8.370 nan 0.000 0.501 77 G N 3.455 112.260 108.800 0.007 0.000 2.609 77 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.288 77 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.288 77 G C 0.433 175.341 174.900 0.015 0.000 1.211 77 G CA 0.279 45.381 45.100 0.003 0.000 0.963 77 G HN 0.471 nan 8.290 nan 0.000 0.541 78 D N 2.902 123.305 120.400 0.006 0.000 2.424 78 D HA 0.276 4.914 4.640 -0.004 0.000 0.220 78 D C 1.022 177.324 176.300 0.004 0.000 1.150 78 D CA 0.987 54.993 54.000 0.010 0.000 0.831 78 D CB 0.359 41.162 40.800 0.004 0.000 0.981 78 D HN 0.800 nan 8.370 nan 0.000 0.500 79 E N -0.479 119.723 120.200 0.003 0.000 2.440 79 E HA 0.629 4.976 4.350 -0.004 0.000 0.263 79 E C -0.829 175.773 176.600 0.002 0.000 0.938 79 E CA -0.908 55.488 56.400 -0.006 0.000 0.831 79 E CB 1.722 31.412 29.700 -0.015 0.000 1.456 79 E HN -0.145 nan 8.360 nan 0.000 0.427 80 L N 0.863 122.080 121.223 -0.010 0.000 2.381 80 L HA 0.493 4.830 4.340 -0.004 0.000 0.268 80 L C -1.099 175.778 176.870 0.012 0.000 0.997 80 L CA -1.318 53.522 54.840 -0.000 0.000 0.818 80 L CB 1.975 44.002 42.059 -0.052 0.000 1.310 80 L HN 0.477 nan 8.230 nan 0.000 0.416 81 L N 3.429 124.676 121.223 0.040 0.000 2.296 81 L HA 0.579 4.916 4.340 -0.004 0.000 0.286 81 L C -1.047 175.865 176.870 0.069 0.000 1.023 81 L CA -0.285 54.593 54.840 0.063 0.000 0.812 81 L CB 1.530 43.638 42.059 0.082 0.000 1.223 81 L HN 0.480 nan 8.230 nan 0.000 0.421 82 L N 6.293 127.556 121.223 0.068 0.000 2.295 82 L HA 0.603 4.941 4.340 -0.004 0.000 0.285 82 L C -0.986 175.927 176.870 0.071 0.000 1.035 82 L CA -0.161 54.714 54.840 0.059 0.000 0.806 82 L CB 1.223 43.297 42.059 0.026 0.000 1.214 82 L HN 0.469 nan 8.230 nan 0.000 0.426 83 I N 5.002 125.603 120.570 0.053 0.000 2.354 83 I HA 0.397 4.564 4.170 -0.004 0.000 0.286 83 I C -0.625 175.526 176.117 0.056 0.000 1.007 83 I CA -0.331 60.972 61.300 0.005 0.000 1.167 83 I CB 0.610 38.519 38.000 -0.152 0.000 1.320 83 I HN 0.654 nan 8.210 nan 0.000 0.458 84 D N 2.413 122.872 120.400 0.099 0.000 10.847 84 D HA -0.135 4.502 4.640 -0.004 0.000 0.350 84 D C 0.354 176.763 176.300 0.182 0.000 3.129 84 D CA 0.708 54.784 54.000 0.127 0.000 2.659 84 D CB 0.236 41.112 40.800 0.127 0.000 1.194 84 D HN 0.732 nan 8.370 nan 0.000 0.939 85 T N -2.433 112.196 114.554 0.125 0.000 2.729 85 T HA 0.584 4.931 4.350 -0.004 0.000 0.298 85 T C 1.022 175.844 174.700 0.203 0.000 1.013 85 T CA 0.038 62.198 62.100 0.101 0.000 0.957 85 T CB 1.213 70.133 68.868 0.087 0.000 1.130 85 T HN 0.642 nan 8.240 nan 0.000 0.526 86 A N -0.484 122.420 122.820 0.139 0.000 2.462 86 A HA 0.366 4.683 4.320 -0.004 0.000 0.261 86 A C 0.335 178.130 177.584 0.352 0.000 1.323 86 A CA -0.519 51.656 52.037 0.229 0.000 0.913 86 A CB -1.333 17.713 19.000 0.077 0.000 1.028 86 A HN 0.958 nan 8.150 nan 0.000 0.511 87 W N -1.058 120.291 121.300 0.082 0.000 4.947 87 W HA 0.017 4.674 4.660 -0.005 0.000 0.427 87 W C 0.246 176.801 176.519 0.059 0.000 1.698 87 W CA 1.371 58.760 57.345 0.073 0.000 0.866 87 W CB -1.417 28.102 29.460 0.098 0.000 2.918 87 W HN 1.815 nan 8.180 nan 0.000 1.180 88 G N 0.522 109.511 108.800 0.316 0.000 2.465 88 G HA2 0.468 4.426 3.960 -0.004 0.000 0.681 88 G HA3 0.468 4.426 3.960 -0.004 0.000 0.681 88 G C 0.457 175.414 174.900 0.095 0.000 1.340 88 G CA 0.454 45.654 45.100 0.167 0.000 0.884 88 G HN 1.436 nan 8.290 nan 0.000 0.650 89 A N 0.840 123.699 122.820 0.065 0.000 1.877 89 A HA 0.017 4.334 4.320 -0.004 0.000 0.216 89 A C 2.385 179.983 177.584 0.023 0.000 1.186 89 A CA 2.497 54.558 52.037 0.040 0.000 0.620 89 A CB -0.367 18.652 19.000 0.032 0.000 0.822 89 A HN 0.919 nan 8.150 nan 0.000 0.443 90 K N 0.142 120.551 120.400 0.014 0.000 2.026 90 K HA -0.167 4.150 4.320 -0.004 0.000 0.208 90 K C 1.647 178.248 176.600 0.002 0.000 1.048 90 K CA 1.856 58.144 56.287 0.002 0.000 0.929 90 K CB -0.571 31.925 32.500 -0.008 0.000 0.713 90 K HN 0.412 nan 8.250 nan 0.000 0.439 91 N N 0.260 118.967 118.700 0.011 0.000 2.120 91 N HA -0.097 4.640 4.740 -0.004 0.000 0.188 91 N C 1.642 177.159 175.510 0.011 0.000 1.024 91 N CA 1.785 54.847 53.050 0.020 0.000 0.852 91 N CB -0.584 37.935 38.487 0.054 0.000 1.003 91 N HN 0.259 nan 8.380 nan 0.000 0.424 92 T N 0.292 114.855 114.554 0.016 0.000 2.904 92 T HA 0.043 4.390 4.350 -0.004 0.000 0.267 92 T C 1.889 176.571 174.700 -0.031 0.000 1.059 92 T CA 1.058 63.150 62.100 -0.014 0.000 1.137 92 T CB -0.217 68.656 68.868 0.009 0.000 0.879 92 T HN 0.308 nan 8.240 nan 0.000 0.467 93 A N 1.388 124.198 122.820 -0.016 0.000 1.930 93 A HA 0.260 4.578 4.320 -0.004 0.000 0.217 93 A C 2.593 180.159 177.584 -0.031 0.000 1.175 93 A CA 1.556 53.581 52.037 -0.021 0.000 0.627 93 A CB -0.900 18.093 19.000 -0.012 0.000 0.815 93 A HN 0.489 nan 8.150 nan 0.000 0.443 94 A N -0.432 122.372 122.820 -0.028 0.000 1.968 94 A HA 0.058 4.376 4.320 -0.004 0.000 0.217 94 A C 2.084 179.639 177.584 -0.049 0.000 1.169 94 A CA 1.524 53.543 52.037 -0.031 0.000 0.638 94 A CB -0.539 18.449 19.000 -0.019 0.000 0.812 94 A HN 0.724 nan 8.150 nan 0.000 0.446 95 L N -0.119 121.063 121.223 -0.068 0.000 2.017 95 L HA -0.117 4.220 4.340 -0.004 0.000 0.208 95 L C 2.207 179.003 176.870 -0.123 0.000 1.073 95 L CA 1.765 56.533 54.840 -0.119 0.000 0.745 95 L CB -0.500 41.437 42.059 -0.205 0.000 0.894 95 L HN 0.385 nan 8.230 nan 0.000 0.432 96 L N -0.542 120.622 121.223 -0.099 0.000 2.027 96 L HA -0.156 4.181 4.340 -0.004 0.000 0.206 96 L C 2.739 179.562 176.870 -0.078 0.000 1.074 96 L CA 1.195 55.982 54.840 -0.089 0.000 0.745 96 L CB -1.046 40.976 42.059 -0.063 0.000 0.898 96 L HN 0.404 nan 8.230 nan 0.000 0.433 97 A N 0.079 122.862 122.820 -0.061 0.000 1.908 97 A HA -0.275 4.042 4.320 -0.004 0.000 0.218 97 A C 2.172 179.719 177.584 -0.062 0.000 1.181 97 A CA 2.058 54.063 52.037 -0.052 0.000 0.627 97 A CB -0.518 18.458 19.000 -0.039 0.000 0.818 97 A HN 0.393 nan 8.150 nan 0.000 0.445 98 E N -0.108 120.052 120.200 -0.068 0.000 2.268 98 E HA -0.058 4.289 4.350 -0.004 0.000 0.195 98 E C 1.592 178.128 176.600 -0.107 0.000 0.995 98 E CA 0.932 57.288 56.400 -0.072 0.000 0.836 98 E CB -0.287 29.377 29.700 -0.061 0.000 0.763 98 E HN 0.684 nan 8.360 nan 0.000 0.491 99 I N 0.029 120.520 120.570 -0.131 0.000 2.400 99 I HA -0.044 4.123 4.170 -0.004 0.000 0.248 99 I C 1.645 177.671 176.117 -0.152 0.000 1.109 99 I CA 0.211 61.400 61.300 -0.184 0.000 1.425 99 I CB -0.171 37.711 38.000 -0.196 0.000 1.094 99 I HN 0.177 nan 8.210 nan 0.000 0.425 103 Q N -0.596 119.156 119.800 -0.080 0.000 1.985 103 Q HA 0.417 4.755 4.340 -0.004 0.000 0.221 103 Q C 0.524 176.467 176.000 -0.095 0.000 0.728 103 Q CA 0.288 56.045 55.803 -0.076 0.000 0.882 103 Q CB 0.742 29.427 28.738 -0.089 0.000 1.203 103 Q HN 0.331 nan 8.270 nan 0.000 0.441 104 I N -1.565 118.917 120.570 -0.145 0.000 4.607 104 I HA 0.295 4.462 4.170 -0.004 0.000 0.324 104 I C 1.123 177.184 176.117 -0.093 0.000 1.279 104 I CA 0.534 61.740 61.300 -0.157 0.000 1.286 104 I CB 1.341 39.103 38.000 -0.398 0.000 1.265 104 I HN 0.251 nan 8.210 nan 0.000 0.446 105 G N 2.555 111.299 108.800 -0.093 0.000 2.212 105 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.267 105 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.267 105 G C -0.117 174.750 174.900 -0.055 0.000 1.002 105 G CA 0.267 45.331 45.100 -0.061 0.000 0.729 105 G HN 0.161 nan 8.290 nan 0.000 0.517 106 L N 1.389 122.565 121.223 -0.077 0.000 2.325 106 L HA 0.638 4.976 4.340 -0.004 0.000 0.278 106 L C -1.081 175.749 176.870 -0.067 0.000 1.023 106 L CA -2.645 52.160 54.840 -0.058 0.000 0.811 106 L CB 1.413 43.443 42.059 -0.049 0.000 1.249 106 L HN -0.017 nan 8.230 nan 0.000 0.431 110 T N 0.930 115.489 114.554 0.008 0.000 3.039 110 T HA 0.355 4.702 4.350 -0.004 0.000 0.250 110 T C 0.713 175.449 174.700 0.059 0.000 1.052 110 T CA 0.298 62.411 62.100 0.021 0.000 1.125 110 T CB 0.512 69.380 68.868 0.000 0.000 0.908 110 T HN 0.543 nan 8.240 nan 0.000 0.473 111 R N 0.099 120.643 120.500 0.073 0.000 2.808 111 R HA 0.812 5.149 4.340 -0.004 0.000 0.272 111 R C -1.653 174.744 176.300 0.162 0.000 0.995 111 R CA -0.828 55.366 56.100 0.157 0.000 0.917 111 R CB 2.362 32.741 30.300 0.132 0.000 1.217 111 R HN 0.312 nan 8.270 nan 0.000 0.471 112 A N 1.182 124.136 122.820 0.223 0.000 2.515 112 A HA 0.691 5.009 4.320 -0.004 0.000 0.298 112 A C -1.402 176.280 177.584 0.164 0.000 1.059 112 A CA -0.618 51.514 52.037 0.158 0.000 0.698 112 A CB 1.991 21.060 19.000 0.115 0.000 1.289 112 A HN 0.320 nan 8.150 nan 0.000 0.404 113 V N 1.319 121.285 119.914 0.085 0.000 2.588 113 V HA 0.551 4.668 4.120 -0.004 0.000 0.304 113 V C 0.014 176.141 176.094 0.055 0.000 1.042 113 V CA -0.482 61.834 62.300 0.027 0.000 0.877 113 V CB 2.076 33.845 31.823 -0.091 0.000 0.996 113 V HN 0.884 nan 8.190 nan 0.000 0.425 114 S N 2.009 117.742 115.700 0.055 0.000 2.442 114 S HA 0.257 4.724 4.470 -0.004 0.000 0.297 114 S C 1.195 175.832 174.600 0.061 0.000 1.131 114 S CA -0.088 58.142 58.200 0.050 0.000 1.092 114 S CB 1.512 64.731 63.200 0.031 0.000 0.998 114 S HN 0.996 nan 8.310 nan 0.000 0.478 115 T N -0.455 114.157 114.554 0.097 0.000 3.055 115 T HA 0.001 4.349 4.350 -0.004 0.000 0.265 115 T C 0.558 175.377 174.700 0.199 0.000 1.111 115 T CA 0.651 62.842 62.100 0.152 0.000 1.118 115 T CB -0.410 68.590 68.868 0.220 0.000 0.909 115 T HN 0.866 nan 8.240 nan 0.000 0.501 116 H N -1.124 117.953 119.070 0.012 0.000 2.967 116 H HA 0.213 4.766 4.556 -0.005 0.000 0.318 116 H C 0.058 175.394 175.328 0.012 0.000 1.375 116 H CA -0.845 55.206 56.048 0.005 0.000 1.132 116 H CB 0.041 29.763 29.762 -0.066 0.000 1.848 116 H HN 0.054 nan 8.280 nan 0.000 0.524 117 F N 0.133 120.057 119.950 -0.043 0.000 2.699 117 F HA 0.220 4.745 4.527 -0.002 0.000 0.298 117 F C 0.349 176.140 175.800 -0.015 0.000 1.154 117 F CA -0.064 57.903 58.000 -0.055 0.000 1.457 117 F CB -1.022 37.971 39.000 -0.013 0.000 1.106 117 F HN 0.420 nan 8.300 nan 0.000 0.585 118 H N 0.596 119.234 119.070 -0.721 0.000 2.679 118 H HA -0.033 4.520 4.556 -0.005 0.000 0.369 118 H C 0.890 176.002 175.328 -0.360 0.000 1.178 118 H CA -0.011 55.685 56.048 -0.586 0.000 1.419 118 H CB 0.659 30.136 29.762 -0.476 0.000 1.458 118 H HN 0.035 nan 8.280 nan 0.000 0.605 119 D N 0.745 121.096 120.400 -0.082 0.000 2.190 119 D HA -0.191 4.447 4.640 -0.004 0.000 0.200 119 D C 1.423 177.642 176.300 -0.134 0.000 0.992 119 D CA 1.592 55.577 54.000 -0.024 0.000 0.854 119 D CB -0.127 40.735 40.800 0.104 0.000 0.936 119 D HN 0.679 nan 8.370 nan 0.000 0.462 120 D N -1.219 118.882 120.400 -0.498 0.000 2.363 120 D HA -0.089 4.549 4.640 -0.004 0.000 0.226 120 D C 1.371 177.480 176.300 -0.317 0.000 1.020 120 D CA 0.316 53.836 54.000 -0.800 0.000 0.892 120 D CB 0.070 39.945 40.800 -1.541 0.000 0.900 120 D HN 0.172 nan 8.370 nan 0.000 0.531 121 R N 0.106 120.443 120.500 -0.271 0.000 2.310 121 R HA 0.136 4.473 4.340 -0.004 0.000 0.199 121 R C 2.032 178.289 176.300 -0.071 0.000 0.891 121 R CA 0.806 56.794 56.100 -0.187 0.000 1.060 121 R CB 0.166 30.233 30.300 -0.388 0.000 1.188 121 R HN 0.284 nan 8.270 nan 0.000 0.607 122 V N -2.555 117.326 119.914 -0.056 0.000 3.605 122 V HA 0.472 4.589 4.120 -0.004 0.000 0.284 122 V C 0.890 177.013 176.094 0.049 0.000 1.386 122 V CA 0.164 62.471 62.300 0.013 0.000 1.053 122 V CB 0.330 32.171 31.823 0.030 0.000 0.857 122 V HN 0.045 nan 8.190 nan 0.000 0.436 123 G N 0.601 109.441 108.800 0.067 0.000 2.389 123 G HA2 0.475 4.432 3.960 -0.004 0.000 0.287 123 G HA3 0.475 4.432 3.960 -0.004 0.000 0.287 123 G C 1.022 175.992 174.900 0.116 0.000 1.126 123 G CA 0.603 45.774 45.100 0.119 0.000 1.073 123 G HN 1.502 nan 8.290 nan 0.000 0.429 124 G N 1.026 109.876 108.800 0.083 0.000 2.227 124 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.168 124 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.168 124 G C 1.180 176.108 174.900 0.047 0.000 1.006 124 G CA 0.276 45.414 45.100 0.063 0.000 0.684 124 G HN 0.757 nan 8.290 nan 0.000 0.489 125 V N 1.158 121.102 119.914 0.050 0.000 2.490 125 V HA -0.111 4.006 4.120 -0.004 0.000 0.250 125 V C 2.559 178.675 176.094 0.038 0.000 1.061 125 V CA 2.722 65.049 62.300 0.045 0.000 1.064 125 V CB -0.277 31.574 31.823 0.047 0.000 0.670 125 V HN 0.407 nan 8.190 nan 0.000 0.461 126 D N -0.414 120.008 120.400 0.035 0.000 2.178 126 D HA -0.115 4.522 4.640 -0.004 0.000 0.202 126 D C 2.108 178.423 176.300 0.024 0.000 0.974 126 D CA 0.993 55.010 54.000 0.028 0.000 0.841 126 D CB -0.197 40.619 40.800 0.027 0.000 0.953 126 D HN 0.308 nan 8.370 nan 0.000 0.478 127 V N 0.740 120.669 119.914 0.024 0.000 2.307 127 V HA -0.177 3.940 4.120 -0.004 0.000 0.245 127 V C 2.552 178.655 176.094 0.014 0.000 1.045 127 V CA 1.022 63.332 62.300 0.016 0.000 1.024 127 V CB -0.352 31.479 31.823 0.013 0.000 0.651 127 V HN 0.213 nan 8.190 nan 0.000 0.449 128 L N -0.361 120.873 121.223 0.019 0.000 2.017 128 L HA -0.215 4.122 4.340 -0.004 0.000 0.208 128 L C 2.729 179.616 176.870 0.029 0.000 1.073 128 L CA 2.016 56.869 54.840 0.021 0.000 0.745 128 L CB -0.681 41.396 42.059 0.031 0.000 0.894 128 L HN 0.275 nan 8.230 nan 0.000 0.432 129 R N 0.419 120.939 120.500 0.033 0.000 2.083 129 R HA -0.195 4.143 4.340 -0.004 0.000 0.237 129 R C 2.334 178.649 176.300 0.026 0.000 1.137 129 R CA 1.570 57.691 56.100 0.035 0.000 0.951 129 R CB -0.273 30.045 30.300 0.030 0.000 0.851 129 R HN 0.344 nan 8.270 nan 0.000 0.434 130 A N 0.780 123.611 122.820 0.019 0.000 1.978 130 A HA 0.032 4.349 4.320 -0.004 0.000 0.220 130 A C 1.272 178.863 177.584 0.011 0.000 1.170 130 A CA 1.393 53.438 52.037 0.013 0.000 0.636 130 A CB -0.517 18.489 19.000 0.010 0.000 0.810 130 A HN 0.556 nan 8.150 nan 0.000 0.448 134 V N 1.989 121.928 119.914 0.042 0.000 2.530 134 V HA 0.615 4.733 4.120 -0.004 0.000 0.282 134 V C 0.887 177.037 176.094 0.093 0.000 1.048 134 V CA 0.003 62.340 62.300 0.060 0.000 0.997 134 V CB 1.366 33.220 31.823 0.052 0.000 0.987 134 V HN 0.534 nan 8.190 nan 0.000 0.477 135 A N 4.181 127.077 122.820 0.126 0.000 2.350 135 A HA 0.549 4.867 4.320 -0.004 0.000 0.293 135 A C 0.651 178.381 177.584 0.243 0.000 1.231 135 A CA -0.244 51.887 52.037 0.156 0.000 0.883 135 A CB -0.157 18.921 19.000 0.130 0.000 1.133 135 A HN 0.965 nan 8.150 nan 0.000 0.533 136 T N 0.681 115.341 114.554 0.177 0.000 2.845 136 T HA 0.648 4.995 4.350 -0.004 0.000 0.288 136 T C -0.630 174.149 174.700 0.132 0.000 0.980 136 T CA -0.204 62.009 62.100 0.188 0.000 1.071 136 T CB 0.480 69.412 68.868 0.107 0.000 0.941 136 T HN 0.387 nan 8.240 nan 0.000 0.487 137 Y N 0.742 121.078 120.300 0.059 0.000 2.570 137 Y HA 0.771 5.319 4.550 -0.003 0.000 0.345 137 Y C 0.245 176.122 175.900 -0.039 0.000 1.014 137 Y CA -0.918 57.192 58.100 0.016 0.000 1.063 137 Y CB 2.436 40.825 38.460 -0.118 0.000 1.272 137 Y HN 1.205 nan 8.280 nan 0.000 0.477 138 A N 0.412 123.302 122.820 0.117 0.000 2.586 138 A HA 0.618 4.935 4.320 -0.004 0.000 0.291 138 A C -0.847 176.748 177.584 0.019 0.000 1.062 138 A CA -0.545 51.519 52.037 0.045 0.000 0.666 138 A CB 0.540 19.565 19.000 0.041 0.000 1.281 138 A HN 0.849 nan 8.150 nan 0.000 0.421 139 S N 0.516 116.207 115.700 -0.016 0.000 2.600 139 S HA 0.479 4.946 4.470 -0.004 0.000 0.265 139 S C -1.920 172.650 174.600 -0.051 0.000 1.325 139 S CA -0.422 57.750 58.200 -0.046 0.000 1.002 139 S CB 0.548 63.684 63.200 -0.106 0.000 0.921 139 S HN 0.363 nan 8.310 nan 0.000 0.554 140 P HA -0.058 nan 4.420 nan 0.000 0.218 140 P C 1.766 179.012 177.300 -0.089 0.000 1.149 140 P CA 1.203 64.264 63.100 -0.065 0.000 0.817 140 P CB -0.092 31.570 31.700 -0.063 0.000 0.785 141 S N -1.446 114.180 115.700 -0.123 0.000 2.356 141 S HA -0.155 4.312 4.470 -0.004 0.000 0.223 141 S C 1.937 176.461 174.600 -0.127 0.000 1.032 141 S CA 2.141 60.251 58.200 -0.150 0.000 1.005 141 S CB -1.304 61.766 63.200 -0.216 0.000 0.867 141 S HN 0.115 nan 8.310 nan 0.000 0.449 142 T N 2.215 116.726 114.554 -0.072 0.000 2.746 142 T HA -0.020 4.327 4.350 -0.004 0.000 0.267 142 T C 1.959 176.659 174.700 0.001 0.000 1.039 142 T CA 1.195 63.301 62.100 0.010 0.000 1.142 142 T CB -0.228 68.674 68.868 0.058 0.000 0.866 142 T HN 0.427 nan 8.240 nan 0.000 0.444 143 R N 0.660 121.147 120.500 -0.021 0.000 2.073 143 R HA -0.037 4.300 4.340 -0.004 0.000 0.234 143 R C 2.695 178.966 176.300 -0.048 0.000 1.134 143 R CA 1.316 57.404 56.100 -0.020 0.000 0.952 143 R CB -0.288 29.994 30.300 -0.029 0.000 0.850 143 R HN 0.306 nan 8.270 nan 0.000 0.433 144 R N 1.248 121.698 120.500 -0.083 0.000 2.083 144 R HA -0.133 4.205 4.340 -0.004 0.000 0.237 144 R C 2.213 178.417 176.300 -0.160 0.000 1.137 144 R CA 1.462 57.497 56.100 -0.108 0.000 0.951 144 R CB -0.317 29.911 30.300 -0.120 0.000 0.851 144 R HN 0.185 nan 8.270 nan 0.000 0.434 145 L N 0.354 121.415 121.223 -0.270 0.000 2.141 145 L HA -0.095 4.242 4.340 -0.004 0.000 0.209 145 L C 2.729 179.410 176.870 -0.316 0.000 1.094 145 L CA 1.135 55.648 54.840 -0.545 0.000 0.763 145 L CB -0.450 40.889 42.059 -1.199 0.000 0.908 145 L HN 0.359 nan 8.230 nan 0.000 0.437 146 A N 0.044 122.840 122.820 -0.039 0.000 1.873 146 A HA -0.258 4.059 4.320 -0.004 0.000 0.215 146 A C 2.267 179.897 177.584 0.076 0.000 1.186 146 A CA 1.831 53.958 52.037 0.150 0.000 0.616 146 A CB -0.493 18.587 19.000 0.134 0.000 0.823 146 A HN 0.485 nan 8.150 nan 0.000 0.442 147 E N -0.132 120.075 120.200 0.012 0.000 2.051 147 E HA -0.143 4.204 4.350 -0.004 0.000 0.192 147 E C 1.787 178.388 176.600 0.001 0.000 0.991 147 E CA 1.593 57.995 56.400 0.005 0.000 0.799 147 E CB -0.213 29.476 29.700 -0.018 0.000 0.748 147 E HN 0.252 nan 8.360 nan 0.000 0.449 148 V N 1.055 120.949 119.914 -0.034 0.000 2.392 148 V HA -0.225 3.892 4.120 -0.004 0.000 0.249 148 V C 2.287 178.391 176.094 0.017 0.000 1.059 148 V CA 2.178 64.459 62.300 -0.031 0.000 1.051 148 V CB -0.542 31.231 31.823 -0.084 0.000 0.658 148 V HN 0.302 nan 8.190 nan 0.000 0.455 149 E N -0.297 119.940 120.200 0.061 0.000 2.427 149 E HA 0.236 4.583 4.350 -0.004 0.000 0.196 149 E C 1.014 177.684 176.600 0.117 0.000 1.028 149 E CA 0.672 57.160 56.400 0.147 0.000 0.864 149 E CB 0.017 29.917 29.700 0.333 0.000 0.813 149 E HN 0.624 nan 8.360 nan 0.000 0.514 166 E N 0.684 120.928 120.200 0.075 0.000 2.398 166 E HA 0.301 4.648 4.350 -0.004 0.000 0.263 166 E C -0.263 176.370 176.600 0.055 0.000 1.046 166 E CA 0.293 56.727 56.400 0.057 0.000 0.908 166 E CB 0.748 30.480 29.700 0.054 0.000 0.963 166 E HN 0.294 nan 8.360 nan 0.000 0.431 167 I N 3.986 124.579 120.570 0.037 0.000 2.382 167 I HA 0.247 4.415 4.170 -0.004 0.000 0.286 167 I C -2.288 173.840 176.117 0.017 0.000 1.002 167 I CA -2.458 58.858 61.300 0.028 0.000 1.135 167 I CB 1.436 39.442 38.000 0.011 0.000 1.288 167 I HN 0.188 nan 8.210 nan 0.000 0.448 168 P HA 0.070 nan 4.420 nan 0.000 0.265 168 P C 0.666 177.956 177.300 -0.016 0.000 1.193 168 P CA 0.116 63.230 63.100 0.023 0.000 0.765 168 P CB 0.713 32.439 31.700 0.044 0.000 0.823 169 T N 0.891 115.427 114.554 -0.030 0.000 2.701 169 T HA -0.101 4.246 4.350 -0.004 0.000 0.263 169 T C 0.782 175.347 174.700 -0.225 0.000 1.040 169 T CA 1.275 63.307 62.100 -0.112 0.000 1.147 169 T CB -0.512 68.294 68.868 -0.104 0.000 0.865 169 T HN 0.470 nan 8.240 nan 0.000 0.426 170 H N 0.834 119.701 119.070 -0.338 0.000 2.505 170 H HA 0.446 5.000 4.556 -0.003 0.000 0.351 170 H C -0.278 174.898 175.328 -0.253 0.000 1.151 170 H CA -0.133 55.631 56.048 -0.473 0.000 1.339 170 H CB 0.878 29.865 29.762 -1.292 0.000 1.483 170 H HN 0.147 nan 8.280 nan 0.000 0.558 171 S N 2.109 117.811 115.700 0.005 0.000 2.451 171 S HA 0.310 4.777 4.470 -0.004 0.000 0.301 171 S C 0.131 174.826 174.600 0.158 0.000 1.116 171 S CA -0.799 57.436 58.200 0.059 0.000 1.093 171 S CB 0.743 63.953 63.200 0.017 0.000 1.017 171 S HN 0.313 nan 8.310 nan 0.000 0.482 172 L N 3.805 125.095 121.223 0.112 0.000 2.264 172 L HA 0.389 4.726 4.340 -0.004 0.000 0.287 172 L C 0.330 177.226 176.870 0.044 0.000 1.039 172 L CA -0.539 54.355 54.840 0.090 0.000 0.829 172 L CB 0.521 42.572 42.059 -0.013 0.000 1.211 172 L HN 0.494 nan 8.230 nan 0.000 0.427 173 E N 1.973 122.214 120.200 0.069 0.000 2.314 173 E HA 0.327 4.675 4.350 -0.004 0.000 0.262 173 E C 0.981 177.601 176.600 0.034 0.000 1.093 173 E CA 0.152 56.576 56.400 0.039 0.000 0.908 173 E CB 1.333 31.065 29.700 0.053 0.000 1.091 173 E HN 0.725 nan 8.360 nan 0.000 0.425 174 G N 0.949 109.758 108.800 0.015 0.000 2.147 174 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.244 174 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.244 174 G C 0.369 175.274 174.900 0.008 0.000 1.005 174 G CA 0.418 45.530 45.100 0.020 0.000 0.713 174 G HN 0.387 nan 8.290 nan 0.000 0.515 175 L N 0.911 122.114 121.223 -0.034 0.000 3.229 175 L HA 0.240 4.577 4.340 -0.004 0.000 0.286 175 L C 2.189 178.947 176.870 -0.188 0.000 1.239 175 L CA 0.706 55.509 54.840 -0.062 0.000 1.035 175 L CB 0.612 42.630 42.059 -0.067 0.000 1.408 175 L HN 0.348 nan 8.230 nan 0.000 0.593 176 S N -2.375 113.238 115.700 -0.146 0.000 2.496 176 S HA 0.034 4.502 4.470 -0.004 0.000 0.224 176 S C 0.933 175.487 174.600 -0.076 0.000 0.996 176 S CA -0.052 58.027 58.200 -0.202 0.000 0.927 176 S CB 0.202 63.330 63.200 -0.121 0.000 0.774 176 S HN 0.206 nan 8.310 nan 0.000 0.524 177 S N 1.334 117.065 115.700 0.051 0.000 2.454 177 S HA 0.568 5.035 4.470 -0.004 0.000 0.306 177 S C -0.232 174.476 174.600 0.179 0.000 1.100 177 S CA -0.616 57.654 58.200 0.116 0.000 1.087 177 S CB 1.171 64.393 63.200 0.037 0.000 1.019 177 S HN 0.433 nan 8.310 nan 0.000 0.480 178 S N 2.960 118.716 115.700 0.094 0.000 2.593 178 S HA 0.340 4.808 4.470 -0.004 0.000 0.300 178 S C 1.464 175.923 174.600 -0.236 0.000 1.267 178 S CA 0.924 58.967 58.200 -0.263 0.000 1.065 178 S CB 0.182 63.232 63.200 -0.251 0.000 0.807 178 S HN 1.461 nan 8.310 nan 0.000 0.499 179 G N 2.937 111.462 108.800 -0.458 0.000 2.217 179 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.246 179 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.246 179 G C -0.306 174.453 174.900 -0.235 0.000 0.990 179 G CA -0.089 44.830 45.100 -0.301 0.000 0.627 179 G HN 0.656 nan 8.290 nan 0.000 0.522 180 D N 1.407 121.682 120.400 -0.208 0.000 2.414 180 D HA 0.582 5.220 4.640 -0.004 0.000 0.242 180 D C 0.534 176.816 176.300 -0.030 0.000 1.129 180 D CA 1.364 55.328 54.000 -0.059 0.000 0.885 180 D CB 1.376 42.177 40.800 0.001 0.000 1.198 180 D HN 0.971 nan 8.370 nan 0.000 0.437 181 A N 1.216 124.109 122.820 0.121 0.000 2.449 181 A HA 0.672 4.990 4.320 -0.004 0.000 0.302 181 A C -0.781 176.920 177.584 0.195 0.000 1.048 181 A CA -0.691 51.496 52.037 0.250 0.000 0.708 181 A CB 1.598 20.801 19.000 0.338 0.000 1.274 181 A HN 0.413 nan 8.150 nan 0.000 0.410 182 V N -0.452 119.586 119.914 0.207 0.000 2.971 182 V HA 0.756 4.874 4.120 -0.004 0.000 0.309 182 V C -0.407 175.813 176.094 0.210 0.000 1.130 182 V CA -1.062 61.345 62.300 0.178 0.000 0.964 182 V CB 1.775 33.684 31.823 0.145 0.000 1.029 182 V HN 1.064 nan 8.190 nan 0.000 0.427 183 R N 2.390 123.004 120.500 0.190 0.000 2.410 183 R HA 0.498 4.835 4.340 -0.004 0.000 0.288 183 R C -1.981 174.462 176.300 0.238 0.000 1.051 183 R CA -0.406 55.809 56.100 0.191 0.000 1.021 183 R CB 1.136 31.514 30.300 0.130 0.000 1.032 183 R HN 0.851 nan 8.270 nan 0.000 0.481 184 F N 4.492 124.458 119.950 0.028 0.000 2.810 184 F HA 0.276 4.800 4.527 -0.004 0.000 0.373 184 F C 0.567 176.347 175.800 -0.033 0.000 1.174 184 F CA 0.616 58.596 58.000 -0.033 0.000 1.141 184 F CB 0.898 39.861 39.000 -0.060 0.000 1.420 184 F HN 0.932 nan 8.300 nan 0.000 0.518 185 G N 6.166 114.820 108.800 -0.243 0.000 2.622 185 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.307 185 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.307 185 G C -1.595 173.277 174.900 -0.048 0.000 1.226 185 G CA 0.153 45.142 45.100 -0.186 0.000 0.997 185 G HN 0.474 nan 8.290 nan 0.000 0.551 186 P HA 0.240 nan 4.420 nan 0.000 0.249 186 P C 0.480 177.797 177.300 0.028 0.000 1.241 186 P CA 1.655 64.757 63.100 0.004 0.000 0.781 186 P CB -0.301 31.400 31.700 0.003 0.000 1.088 187 V N -3.739 116.221 119.914 0.077 0.000 3.160 187 V HA 0.632 4.749 4.120 -0.004 0.000 0.310 187 V C -1.050 175.154 176.094 0.182 0.000 1.181 187 V CA -1.479 60.887 62.300 0.109 0.000 1.047 187 V CB 2.515 34.413 31.823 0.125 0.000 1.068 187 V HN -0.112 nan 8.190 nan 0.000 0.441 188 E N 0.931 121.270 120.200 0.232 0.000 2.199 188 E HA 0.646 4.993 4.350 -0.004 0.000 0.269 188 E C -1.547 175.238 176.600 0.307 0.000 0.899 188 E CA -0.846 55.735 56.400 0.301 0.000 0.772 188 E CB 1.932 31.878 29.700 0.410 0.000 1.155 188 E HN 0.782 nan 8.360 nan 0.000 0.408 189 L N 4.641 126.036 121.223 0.287 0.000 2.295 189 L HA 0.525 4.862 4.340 -0.004 0.000 0.285 189 L C -0.726 176.359 176.870 0.358 0.000 1.035 189 L CA -0.836 54.157 54.840 0.256 0.000 0.806 189 L CB 0.854 42.992 42.059 0.132 0.000 1.214 189 L HN 0.546 nan 8.230 nan 0.000 0.426 190 F N 3.358 123.411 119.950 0.172 0.000 2.547 190 F HA 0.363 4.887 4.527 -0.003 0.000 0.316 190 F C -1.097 174.794 175.800 0.152 0.000 1.121 190 F CA -0.829 57.261 58.000 0.150 0.000 0.911 190 F CB 1.482 40.624 39.000 0.238 0.000 1.179 190 F HN 0.275 nan 8.300 nan 0.000 0.443 191 Y N 9.317 129.236 120.300 -0.636 0.000 2.417 191 Y HA 0.464 5.013 4.550 -0.003 0.000 0.336 191 Y C -2.070 173.303 175.900 -0.878 0.000 0.961 191 Y CA -3.160 54.632 58.100 -0.514 0.000 1.215 191 Y CB 1.165 39.431 38.460 -0.324 0.000 1.120 191 Y HN 0.423 nan 8.280 nan 0.000 0.499 192 P HA 0.213 nan 4.420 nan 0.000 0.240 192 P C 0.223 177.070 177.300 -0.756 0.000 1.190 192 P CA 1.336 64.011 63.100 -0.708 0.000 0.781 192 P CB 0.655 32.278 31.700 -0.129 0.000 0.931 193 G N -0.205 107.783 108.800 -1.354 0.000 2.479 193 G HA2 0.186 4.144 3.960 -0.004 0.000 0.686 193 G HA3 0.186 4.144 3.960 -0.004 0.000 0.686 193 G C -0.777 173.803 174.900 -0.533 0.000 1.295 193 G CA -0.527 43.978 45.100 -0.993 0.000 0.922 193 G HN 0.265 nan 8.290 nan 0.000 0.582 194 A N -0.273 122.416 122.820 -0.218 0.000 2.511 194 A HA 0.848 5.165 4.320 -0.004 0.000 0.242 194 A C 1.068 178.493 177.584 -0.264 0.000 1.069 194 A CA 1.944 53.897 52.037 -0.139 0.000 0.763 194 A CB 0.424 19.389 19.000 -0.058 0.000 1.001 194 A HN 2.649 nan 8.150 nan 0.000 0.498 195 A N 1.152 123.696 122.820 -0.459 0.000 1.893 195 A HA 0.405 4.723 4.320 -0.004 0.000 0.175 195 A C 1.349 178.096 177.584 -1.394 0.000 1.480 195 A CA 0.700 52.127 52.037 -1.017 0.000 2.061 195 A CB -0.753 17.540 19.000 -1.179 0.000 2.260 195 A HN 1.121 nan 8.150 nan 0.000 1.021 196 H N 1.177 119.225 119.070 -1.702 0.000 2.421 196 H HA 0.144 4.698 4.556 -0.004 0.000 0.298 196 H C 0.636 175.609 175.328 -0.591 0.000 1.087 196 H CA 2.056 57.391 56.048 -1.189 0.000 1.330 196 H CB 0.040 29.366 29.762 -0.725 0.000 1.388 196 H HN 0.611 nan 8.280 nan 0.000 0.526 197 S N -2.405 112.986 115.700 -0.515 0.000 2.607 197 S HA 0.189 4.657 4.470 -0.004 0.000 0.273 197 S C 1.034 175.544 174.600 -0.150 0.000 1.148 197 S CA -0.269 57.749 58.200 -0.303 0.000 0.833 197 S CB 1.201 64.221 63.200 -0.301 0.000 1.130 197 S HN 0.326 nan 8.310 nan 0.000 0.470 198 T N -1.830 112.703 114.554 -0.035 0.000 2.962 198 T HA -0.067 4.280 4.350 -0.004 0.000 0.270 198 T C 0.891 175.641 174.700 0.084 0.000 1.088 198 T CA 1.507 63.613 62.100 0.009 0.000 1.127 198 T CB -0.721 68.141 68.868 -0.009 0.000 0.883 198 T HN 0.791 nan 8.240 nan 0.000 0.493 199 D N 1.635 122.067 120.400 0.053 0.000 2.369 199 D HA -0.028 4.609 4.640 -0.004 0.000 0.211 199 D C 0.258 176.616 176.300 0.097 0.000 1.077 199 D CA -0.546 53.465 54.000 0.017 0.000 0.842 199 D CB -0.975 39.835 40.800 0.015 0.000 0.947 199 D HN 0.727 nan 8.370 nan 0.000 0.509 200 N N 1.116 119.865 118.700 0.082 0.000 2.412 200 N HA 0.041 4.779 4.740 -0.004 0.000 0.258 200 N C -0.231 175.359 175.510 0.133 0.000 1.236 200 N CA 0.029 53.105 53.050 0.042 0.000 0.882 200 N CB 1.007 39.396 38.487 -0.163 0.000 1.066 200 N HN 0.084 nan 8.380 nan 0.000 0.465 201 L N 1.288 122.585 121.223 0.123 0.000 2.322 201 L HA 0.595 4.932 4.340 -0.004 0.000 0.269 201 L C 0.220 177.165 176.870 0.126 0.000 1.012 201 L CA -1.366 53.562 54.840 0.147 0.000 0.815 201 L CB 1.809 43.946 42.059 0.131 0.000 1.295 201 L HN 0.507 nan 8.230 nan 0.000 0.438 202 V N -0.275 119.749 119.914 0.184 0.000 2.864 202 V HA 0.760 4.878 4.120 -0.004 0.000 0.314 202 V C -0.572 175.657 176.094 0.226 0.000 1.073 202 V CA -0.659 61.740 62.300 0.164 0.000 0.956 202 V CB 2.074 33.998 31.823 0.169 0.000 1.023 202 V HN 0.422 nan 8.190 nan 0.000 0.435 203 V N 3.373 123.419 119.914 0.220 0.000 2.540 203 V HA 0.521 4.639 4.120 -0.004 0.000 0.302 203 V C -1.124 175.058 176.094 0.145 0.000 1.035 203 V CA -0.479 61.953 62.300 0.221 0.000 0.873 203 V CB 1.515 33.501 31.823 0.272 0.000 0.992 203 V HN 0.953 nan 8.190 nan 0.000 0.428 204 Y N 3.846 124.095 120.300 -0.085 0.000 2.409 204 Y HA 0.762 5.310 4.550 -0.005 0.000 0.343 204 Y C -0.309 175.566 175.900 -0.042 0.000 0.973 204 Y CA -0.606 57.367 58.100 -0.211 0.000 1.064 204 Y CB 1.923 40.032 38.460 -0.585 0.000 1.207 204 Y HN 0.466 nan 8.280 nan 0.000 0.452 210 S N 0.875 116.488 115.700 -0.144 0.000 2.423 210 S HA 0.337 4.805 4.470 -0.004 0.000 0.231 210 S C 1.155 175.673 174.600 -0.137 0.000 1.014 210 S CA 0.817 58.954 58.200 -0.106 0.000 0.965 210 S CB -0.323 62.830 63.200 -0.079 0.000 0.785 210 S HN 0.619 nan 8.310 nan 0.000 0.495 216 V N 2.565 122.281 119.914 -0.331 0.000 2.394 216 V HA 0.573 4.691 4.120 -0.004 0.000 0.282 216 V C -0.295 175.781 176.094 -0.030 0.000 1.031 216 V CA -0.647 61.613 62.300 -0.068 0.000 0.881 216 V CB 1.423 33.251 31.823 0.009 0.000 0.982 216 V HN 0.444 nan 8.190 nan 0.000 0.451 217 L N 6.382 127.703 121.223 0.164 0.000 2.298 217 L HA 0.512 4.849 4.340 -0.004 0.000 0.284 217 L C -0.999 175.976 176.870 0.175 0.000 1.013 217 L CA -0.384 54.564 54.840 0.181 0.000 0.824 217 L CB 1.078 43.215 42.059 0.131 0.000 1.221 217 L HN 0.647 nan 8.230 nan 0.000 0.418 218 Y N 4.129 124.453 120.300 0.040 0.000 2.385 218 Y HA 0.556 5.103 4.550 -0.005 0.000 0.341 218 Y C 0.949 176.876 175.900 0.045 0.000 0.965 218 Y CA -0.415 57.709 58.100 0.040 0.000 1.180 218 Y CB 1.772 40.252 38.460 0.034 0.000 1.139 218 Y HN 0.710 nan 8.280 nan 0.000 0.502 219 G N 3.378 111.955 108.800 -0.373 0.000 2.838 219 G HA2 0.354 4.311 3.960 -0.004 0.000 0.210 219 G HA3 0.354 4.311 3.960 -0.004 0.000 0.210 219 G C 0.820 175.413 174.900 -0.512 0.000 1.153 219 G CA 0.335 45.251 45.100 -0.307 0.000 0.778 219 G HN 1.310 nan 8.290 nan 0.000 0.539 220 G N -0.563 107.576 108.800 -1.102 0.000 2.601 220 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.261 220 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.261 220 G C 1.026 175.705 174.900 -0.368 0.000 1.289 220 G CA 0.172 44.813 45.100 -0.765 0.000 0.920 220 G HN 0.632 nan 8.290 nan 0.000 0.571 221 C N 1.310 120.430 119.300 -0.301 0.000 2.511 221 C HA 0.404 4.861 4.460 -0.004 0.000 0.277 221 C C 3.093 177.963 174.990 -0.201 0.000 1.451 221 C CA 1.217 60.012 59.018 -0.372 0.000 1.735 221 C CB -1.628 25.616 27.740 -0.827 0.000 1.704 221 C HN 1.162 nan 8.230 nan 0.000 0.571 222 A N -0.064 122.674 122.820 -0.136 0.000 2.167 222 A HA 0.193 4.511 4.320 -0.004 0.000 0.214 222 A C 0.708 178.490 177.584 0.331 0.000 1.151 222 A CA 1.070 53.114 52.037 0.011 0.000 0.735 222 A CB -0.105 18.815 19.000 -0.133 0.000 0.802 222 A HN 0.465 nan 8.150 nan 0.000 0.467 223 I N -0.074 120.634 120.570 0.231 0.000 2.436 223 I HA 0.366 4.533 4.170 -0.004 0.000 0.289 223 I C -1.131 175.225 176.117 0.398 0.000 1.010 223 I CA -1.080 60.377 61.300 0.262 0.000 1.098 223 I CB 0.886 38.952 38.000 0.110 0.000 1.266 223 I HN 0.057 nan 8.210 nan 0.000 0.434 224 Y N 3.659 124.036 120.300 0.129 0.000 2.352 224 Y HA 0.291 4.838 4.550 -0.005 0.000 0.326 224 Y C 0.996 176.997 175.900 0.169 0.000 1.166 224 Y CA -1.389 56.798 58.100 0.144 0.000 1.182 224 Y CB 0.843 39.377 38.460 0.123 0.000 1.216 224 Y HN 0.566 nan 8.280 nan 0.000 0.474 225 E N 1.427 121.764 120.200 0.228 0.000 2.374 225 E HA 0.188 4.536 4.350 -0.004 0.000 0.260 225 E C 0.179 176.790 176.600 0.018 0.000 1.101 225 E CA -0.454 55.995 56.400 0.081 0.000 0.907 225 E CB 0.730 30.437 29.700 0.012 0.000 1.014 225 E HN 0.684 nan 8.360 nan 0.000 0.427 226 L N 1.424 122.514 121.223 -0.222 0.000 2.079 226 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 226 L C 2.381 179.074 176.870 -0.295 0.000 1.081 226 L CA 1.283 55.770 54.840 -0.588 0.000 0.752 226 L CB -0.435 41.398 42.059 -0.377 0.000 0.896 226 L HN 0.620 nan 8.230 nan 0.000 0.433 227 S N -0.889 114.752 115.700 -0.098 0.000 2.442 227 S HA -0.143 4.324 4.470 -0.004 0.000 0.236 227 S C 1.176 175.815 174.600 0.064 0.000 1.007 227 S CA 0.537 58.727 58.200 -0.016 0.000 0.965 227 S CB -0.339 62.852 63.200 -0.016 0.000 0.773 227 S HN 0.279 nan 8.310 nan 0.000 0.504 228 R N 1.676 122.261 120.500 0.141 0.000 2.272 228 R HA 0.156 4.494 4.340 -0.004 0.000 0.334 228 R C 0.730 177.215 176.300 0.308 0.000 1.117 228 R CA 0.236 56.449 56.100 0.188 0.000 0.966 228 R CB 0.119 30.497 30.300 0.130 0.000 1.049 228 R HN -0.067 nan 8.270 nan 0.000 0.477 229 T N 1.263 115.933 114.554 0.195 0.000 3.067 229 T HA 0.013 4.361 4.350 -0.004 0.000 0.257 229 T C 0.162 174.932 174.700 0.116 0.000 1.105 229 T CA 0.971 63.173 62.100 0.170 0.000 1.104 229 T CB 0.094 69.030 68.868 0.114 0.000 0.925 229 T HN 0.703 nan 8.240 nan 0.000 0.498 230 S N 0.024 115.804 115.700 0.133 0.000 2.599 230 S HA 0.824 5.292 4.470 -0.004 0.000 0.287 230 S C -0.342 174.372 174.600 0.190 0.000 1.105 230 S CA -0.895 57.379 58.200 0.123 0.000 0.899 230 S CB 1.828 65.095 63.200 0.111 0.000 1.100 230 S HN 0.240 nan 8.310 nan 0.000 0.482 231 A N 1.277 124.189 122.820 0.153 0.000 2.498 231 A HA 0.593 4.911 4.320 -0.004 0.000 0.239 231 A C 1.066 178.747 177.584 0.160 0.000 1.068 231 A CA 0.152 52.295 52.037 0.177 0.000 0.766 231 A CB -0.651 18.211 19.000 -0.231 0.000 1.003 231 A HN 1.331 nan 8.150 nan 0.000 0.497 232 G N 0.907 109.826 108.800 0.198 0.000 3.287 232 G HA2 0.228 4.185 3.960 -0.004 0.000 0.172 232 G HA3 0.228 4.185 3.960 -0.004 0.000 0.172 232 G C 0.318 175.247 174.900 0.049 0.000 1.922 232 G CA 0.289 45.409 45.100 0.034 0.000 0.952 232 G HN 0.879 nan 8.290 nan 0.000 0.520 233 N N -0.127 118.593 118.700 0.034 0.000 2.414 233 N HA 0.296 5.033 4.740 -0.004 0.000 0.256 233 N C 0.231 175.783 175.510 0.070 0.000 1.029 233 N CA -0.261 52.810 53.050 0.035 0.000 0.948 233 N CB 1.659 40.133 38.487 -0.021 0.000 1.102 233 N HN 0.341 nan 8.380 nan 0.000 0.496 234 V N 1.438 121.378 119.914 0.044 0.000 3.085 234 V HA 0.486 4.603 4.120 -0.004 0.000 0.345 234 V C 1.536 177.651 176.094 0.036 0.000 1.397 234 V CA 0.208 62.537 62.300 0.050 0.000 1.165 234 V CB -0.412 31.418 31.823 0.011 0.000 1.153 234 V HN 0.580 nan 8.190 nan 0.000 0.495 235 A N 1.133 123.974 122.820 0.034 0.000 1.892 235 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 235 A C 1.674 179.297 177.584 0.065 0.000 1.188 235 A CA 2.492 54.562 52.037 0.056 0.000 0.631 235 A CB -0.453 18.581 19.000 0.056 0.000 0.822 235 A HN 0.594 nan 8.150 nan 0.000 0.447 236 D N -0.657 119.777 120.400 0.057 0.000 2.368 236 D HA 0.428 5.066 4.640 -0.004 0.000 0.218 236 D C 0.524 176.805 176.300 -0.033 0.000 1.112 236 D CA 0.618 54.670 54.000 0.088 0.000 0.834 236 D CB 0.049 41.014 40.800 0.275 0.000 0.953 236 D HN 0.454 nan 8.370 nan 0.000 0.505 237 A N 0.639 123.417 122.820 -0.070 0.000 2.313 237 A HA 0.240 4.558 4.320 -0.004 0.000 0.261 237 A C 0.191 177.772 177.584 -0.005 0.000 1.090 237 A CA -0.270 51.705 52.037 -0.103 0.000 0.807 237 A CB 0.721 19.744 19.000 0.038 0.000 1.055 237 A HN -0.067 nan 8.150 nan 0.000 0.492 238 D N 1.894 122.288 120.400 -0.010 0.000 2.434 238 D HA 0.311 4.949 4.640 -0.004 0.000 0.275 238 D C 0.902 177.298 176.300 0.160 0.000 1.172 238 D CA -0.241 53.787 54.000 0.046 0.000 0.916 238 D CB 0.270 41.067 40.800 -0.006 0.000 1.041 238 D HN 0.452 nan 8.370 nan 0.000 0.501 239 L N 1.692 123.043 121.223 0.214 0.000 2.081 239 L HA -0.198 4.140 4.340 -0.004 0.000 0.212 239 L C 2.534 179.506 176.870 0.170 0.000 1.080 239 L CA 1.526 56.517 54.840 0.252 0.000 0.754 239 L CB -0.307 41.868 42.059 0.194 0.000 0.893 239 L HN 0.333 nan 8.230 nan 0.000 0.433 240 A N -0.608 122.280 122.820 0.113 0.000 1.933 240 A HA -0.164 4.154 4.320 -0.004 0.000 0.218 240 A C 2.161 179.789 177.584 0.075 0.000 1.175 240 A CA 1.506 53.587 52.037 0.074 0.000 0.628 240 A CB -0.203 18.826 19.000 0.049 0.000 0.814 240 A HN 0.349 nan 8.150 nan 0.000 0.444 241 E N -1.820 118.431 120.200 0.085 0.000 2.452 241 E HA -0.052 4.296 4.350 -0.004 0.000 0.197 241 E C 1.527 178.198 176.600 0.118 0.000 1.022 241 E CA -0.197 56.240 56.400 0.061 0.000 0.890 241 E CB -0.289 29.416 29.700 0.008 0.000 0.918 241 E HN 0.790 nan 8.360 nan 0.000 0.496 242 W N 2.407 123.675 121.300 -0.052 0.000 2.317 242 W HA -0.138 4.520 4.660 -0.003 0.000 0.318 242 W C -1.024 175.455 176.519 -0.067 0.000 1.227 242 W CA 1.366 58.672 57.345 -0.065 0.000 1.269 242 W CB -1.648 27.766 29.460 -0.077 0.000 1.155 242 W HN 0.100 nan 8.180 nan 0.000 0.484 243 P HA -0.132 nan 4.420 nan 0.000 0.215 243 P C 1.765 179.111 177.300 0.075 0.000 1.153 243 P CA 3.017 66.162 63.100 0.075 0.000 0.853 243 P CB -0.322 31.380 31.700 0.005 0.000 0.788 244 T N -1.016 113.575 114.554 0.061 0.000 2.788 244 T HA -0.098 4.249 4.350 -0.004 0.000 0.268 244 T C 1.929 176.646 174.700 0.028 0.000 1.044 244 T CA 1.685 63.804 62.100 0.032 0.000 1.139 244 T CB -0.823 68.052 68.868 0.012 0.000 0.867 244 T HN 0.099 nan 8.240 nan 0.000 0.454 245 S N 1.007 116.724 115.700 0.029 0.000 2.383 245 S HA 0.014 4.482 4.470 -0.004 0.000 0.227 245 S C 2.002 176.643 174.600 0.067 0.000 1.026 245 S CA 0.551 58.742 58.200 -0.015 0.000 0.981 245 S CB -0.253 62.886 63.200 -0.101 0.000 0.818 245 S HN 0.328 nan 8.310 nan 0.000 0.472 246 I N 1.687 122.333 120.570 0.127 0.000 2.226 246 I HA -0.111 4.056 4.170 -0.004 0.000 0.245 246 I C 2.602 178.777 176.117 0.097 0.000 1.100 246 I CA 1.359 62.741 61.300 0.136 0.000 1.374 246 I CB -1.242 36.839 38.000 0.136 0.000 1.057 246 I HN 0.281 nan 8.210 nan 0.000 0.413 247 E N 1.439 121.681 120.200 0.070 0.000 2.110 247 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 247 E C 2.311 178.946 176.600 0.058 0.000 0.988 247 E CA 1.323 57.752 56.400 0.048 0.000 0.804 247 E CB -0.085 29.633 29.700 0.030 0.000 0.745 247 E HN 0.313 nan 8.360 nan 0.000 0.458 248 R N -0.155 120.396 120.500 0.085 0.000 2.115 248 R HA -0.032 4.306 4.340 -0.004 0.000 0.230 248 R C 2.411 178.807 176.300 0.159 0.000 1.111 248 R CA 1.347 57.530 56.100 0.137 0.000 0.976 248 R CB -0.310 30.095 30.300 0.174 0.000 0.870 248 R HN 0.324 nan 8.270 nan 0.000 0.445 249 I N 0.523 121.207 120.570 0.190 0.000 2.252 249 I HA -0.257 3.910 4.170 -0.004 0.000 0.245 249 I C 2.616 178.771 176.117 0.063 0.000 1.102 249 I CA 1.050 62.449 61.300 0.165 0.000 1.385 249 I CB -0.209 37.921 38.000 0.218 0.000 1.064 249 I HN 0.123 nan 8.210 nan 0.000 0.414 250 Q N 1.389 121.220 119.800 0.051 0.000 2.050 250 Q HA -0.245 4.092 4.340 -0.004 0.000 0.202 250 Q C 2.120 178.095 176.000 -0.041 0.000 0.980 250 Q CA 1.876 57.689 55.803 0.017 0.000 0.840 250 Q CB -0.246 28.505 28.738 0.022 0.000 0.898 250 Q HN 0.461 nan 8.270 nan 0.000 0.424 251 Q N -1.438 118.335 119.800 -0.045 0.000 2.170 251 Q HA -0.180 4.157 4.340 -0.004 0.000 0.203 251 Q C 1.791 177.680 176.000 -0.185 0.000 0.976 251 Q CA 1.454 57.210 55.803 -0.079 0.000 0.858 251 Q CB -0.127 28.592 28.738 -0.032 0.000 0.907 251 Q HN 0.563 nan 8.270 nan 0.000 0.433 252 H N -1.471 117.334 119.070 -0.440 0.000 2.482 252 H HA -0.027 4.526 4.556 -0.004 0.000 0.286 252 H C -0.250 174.432 175.328 -1.077 0.000 1.017 252 H CA 0.904 56.442 56.048 -0.850 0.000 1.322 252 H CB 0.505 29.409 29.762 -1.431 0.000 1.426 252 H HN 0.122 nan 8.280 nan 0.000 0.546 253 Y N -0.110 119.986 120.300 -0.339 0.000 2.517 253 Y HA 0.256 4.804 4.550 -0.005 0.000 0.330 253 Y C -1.839 173.905 175.900 -0.259 0.000 0.917 253 Y CA -2.445 55.389 58.100 -0.445 0.000 1.131 253 Y CB 0.935 39.056 38.460 -0.566 0.000 1.175 253 Y HN 0.205 nan 8.280 nan 0.000 0.620 254 P HA -0.164 nan 4.420 nan 0.000 0.230 254 P C 0.910 178.193 177.300 -0.028 0.000 1.158 254 P CA 1.342 64.410 63.100 -0.055 0.000 0.769 254 P CB 0.490 32.146 31.700 -0.074 0.000 0.807 255 E N 0.151 120.331 120.200 -0.032 0.000 2.478 255 E HA 0.076 4.423 4.350 -0.004 0.000 0.194 255 E C 0.647 177.283 176.600 0.060 0.000 1.045 255 E CA -0.142 56.263 56.400 0.008 0.000 0.868 255 E CB -0.641 29.069 29.700 0.016 0.000 0.885 255 E HN 0.020 nan 8.360 nan 0.000 0.505 256 A N 1.552 124.427 122.820 0.091 0.000 2.565 256 A HA -0.004 4.314 4.320 -0.004 0.000 0.237 256 A C 0.925 178.544 177.584 0.059 0.000 1.053 256 A CA 0.082 52.219 52.037 0.167 0.000 0.755 256 A CB 0.417 19.524 19.000 0.177 0.000 0.980 256 A HN 0.137 nan 8.150 nan 0.000 0.506 257 Q N 0.932 120.709 119.800 -0.039 0.000 2.391 257 Q HA 0.260 4.597 4.340 -0.004 0.000 0.243 257 Q C -0.605 175.462 176.000 0.111 0.000 0.874 257 Q CA 0.957 56.685 55.803 -0.124 0.000 0.950 257 Q CB 0.473 28.940 28.738 -0.452 0.000 1.103 257 Q HN 0.791 nan 8.270 nan 0.000 0.544 258 F N 0.851 120.835 119.950 0.056 0.000 2.493 258 F HA 0.494 5.019 4.527 -0.005 0.000 0.329 258 F C -0.281 175.554 175.800 0.058 0.000 1.126 258 F CA -1.238 56.790 58.000 0.046 0.000 0.937 258 F CB 2.005 41.029 39.000 0.040 0.000 1.146 258 F HN -0.401 nan 8.300 nan 0.000 0.442 259 V N 5.400 125.452 119.914 0.230 0.000 2.407 259 V HA 0.352 4.470 4.120 -0.004 0.000 0.291 259 V C -0.263 175.887 176.094 0.094 0.000 1.018 259 V CA -0.686 61.700 62.300 0.144 0.000 0.842 259 V CB 1.647 33.534 31.823 0.106 0.000 0.996 259 V HN 0.425 nan 8.190 nan 0.000 0.426 260 I N 7.747 128.388 120.570 0.117 0.000 2.312 260 I HA 0.435 4.602 4.170 -0.004 0.000 0.290 260 I C -2.102 174.033 176.117 0.029 0.000 1.008 260 I CA -2.921 58.443 61.300 0.106 0.000 1.226 260 I CB 1.344 39.509 38.000 0.275 0.000 1.371 260 I HN 0.377 nan 8.210 nan 0.000 0.468 261 P HA 0.178 nan 4.420 nan 0.000 0.279 261 P C 0.879 178.122 177.300 -0.095 0.000 1.252 261 P CA -0.280 62.798 63.100 -0.037 0.000 0.811 261 P CB 1.348 33.058 31.700 0.018 0.000 1.035 262 G N 0.307 108.998 108.800 -0.182 0.000 2.448 262 G HA2 -0.096 3.862 3.960 -0.004 0.000 0.219 262 G HA3 -0.096 3.862 3.960 -0.004 0.000 0.219 262 G C 0.450 174.989 174.900 -0.601 0.000 1.127 262 G CA 0.694 45.577 45.100 -0.362 0.000 0.766 262 G HN 0.630 nan 8.290 nan 0.000 0.552 263 H N -1.030 118.028 119.070 -0.021 0.000 2.856 263 H HA 0.492 5.045 4.556 -0.005 0.000 0.355 263 H C 0.605 175.941 175.328 0.014 0.000 1.079 263 H CA -0.142 55.917 56.048 0.018 0.000 1.240 263 H CB 1.503 31.258 29.762 -0.012 0.000 1.701 263 H HN 0.469 nan 8.280 nan 0.000 0.527 264 G N 1.406 110.293 108.800 0.144 0.000 2.548 264 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.208 264 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.208 264 G C -0.838 173.990 174.900 -0.121 0.000 1.308 264 G CA -0.764 44.369 45.100 0.055 0.000 0.924 264 G HN 0.375 nan 8.290 nan 0.000 0.540 278 G N -1.173 107.578 108.800 -0.081 0.000 2.793 278 G HA2 0.672 4.629 3.960 -0.004 0.000 0.248 278 G HA3 0.672 4.629 3.960 -0.004 0.000 0.248 278 G C -0.665 174.271 174.900 0.059 0.000 1.198 278 G CA 0.199 45.281 45.100 -0.031 0.000 0.865 278 G HN 0.750 nan 8.290 nan 0.000 0.534 279 G N -1.376 107.464 108.800 0.066 0.000 2.971 279 G HA2 0.483 4.441 3.960 -0.004 0.000 0.235 279 G HA3 0.483 4.441 3.960 -0.004 0.000 0.235 279 G C 0.771 175.721 174.900 0.083 0.000 1.351 279 G CA -0.666 44.496 45.100 0.104 0.000 1.039 279 G HN 0.526 nan 8.290 nan 0.000 0.563 280 L N 0.616 121.885 121.223 0.077 0.000 2.450 280 L HA -0.038 4.300 4.340 -0.004 0.000 0.224 280 L C 2.318 179.224 176.870 0.060 0.000 1.149 280 L CA 1.086 55.967 54.840 0.068 0.000 0.816 280 L CB -0.290 41.802 42.059 0.056 0.000 0.932 280 L HN 0.657 nan 8.230 nan 0.000 0.449 281 D N 0.036 120.468 120.400 0.053 0.000 2.309 281 D HA -0.224 4.414 4.640 -0.004 0.000 0.212 281 D C 2.036 178.381 176.300 0.076 0.000 0.968 281 D CA 0.951 54.982 54.000 0.051 0.000 0.882 281 D CB -0.452 40.368 40.800 0.034 0.000 0.918 281 D HN 0.326 nan 8.370 nan 0.000 0.503 282 L N -0.192 121.077 121.223 0.078 0.000 2.275 282 L HA -0.073 4.264 4.340 -0.004 0.000 0.215 282 L C 2.496 179.447 176.870 0.135 0.000 1.119 282 L CA 0.515 55.427 54.840 0.119 0.000 0.790 282 L CB -0.300 41.816 42.059 0.095 0.000 0.919 282 L HN 0.097 nan 8.230 nan 0.000 0.443 283 L N -0.285 120.994 121.223 0.093 0.000 2.005 283 L HA -0.200 4.138 4.340 -0.004 0.000 0.207 283 L C 2.646 179.537 176.870 0.035 0.000 1.072 283 L CA 1.168 56.050 54.840 0.071 0.000 0.744 283 L CB -0.621 41.478 42.059 0.067 0.000 0.895 283 L HN 0.181 nan 8.230 nan 0.000 0.433 284 K N 0.024 120.448 120.400 0.041 0.000 2.097 284 K HA -0.237 4.080 4.320 -0.004 0.000 0.206 284 K C 2.126 178.725 176.600 -0.001 0.000 1.049 284 K CA 1.483 57.778 56.287 0.013 0.000 0.933 284 K CB -0.358 32.158 32.500 0.026 0.000 0.717 284 K HN 0.305 nan 8.250 nan 0.000 0.442 285 H N -0.528 118.521 119.070 -0.034 0.000 2.321 285 H HA -0.051 4.502 4.556 -0.004 0.000 0.300 285 H C 1.440 176.707 175.328 -0.101 0.000 1.087 285 H CA 2.584 58.607 56.048 -0.042 0.000 1.319 285 H CB -0.447 29.312 29.762 -0.005 0.000 1.379 285 H HN 0.212 nan 8.280 nan 0.000 0.501 286 T N -0.568 113.829 114.554 -0.262 0.000 2.746 286 T HA -0.168 4.179 4.350 -0.004 0.000 0.267 286 T C 1.980 176.348 174.700 -0.555 0.000 1.039 286 T CA 1.892 63.708 62.100 -0.473 0.000 1.142 286 T CB -0.610 68.110 68.868 -0.246 0.000 0.866 286 T HN 0.462 nan 8.240 nan 0.000 0.444 287 T N 2.193 116.546 114.554 -0.335 0.000 2.684 287 T HA -0.124 4.223 4.350 -0.004 0.000 0.267 287 T C 1.941 176.464 174.700 -0.294 0.000 1.036 287 T CA 1.427 63.350 62.100 -0.295 0.000 1.148 287 T CB -0.572 68.211 68.868 -0.142 0.000 0.863 287 T HN 0.527 nan 8.240 nan 0.000 0.436 288 N N 0.330 118.878 118.700 -0.253 0.000 2.069 288 N HA -0.109 4.629 4.740 -0.004 0.000 0.191 288 N C 1.870 177.223 175.510 -0.262 0.000 1.031 288 N CA 1.126 54.052 53.050 -0.206 0.000 0.852 288 N CB -0.238 38.157 38.487 -0.152 0.000 1.018 288 N HN 0.135 nan 8.380 nan 0.000 0.423 289 V N 0.771 120.442 119.914 -0.404 0.000 2.358 289 V HA -0.162 3.956 4.120 -0.004 0.000 0.246 289 V C 2.253 178.120 176.094 -0.378 0.000 1.047 289 V CA 1.215 63.290 62.300 -0.376 0.000 1.035 289 V CB -0.359 31.178 31.823 -0.477 0.000 0.658 289 V HN 0.151 nan 8.190 nan 0.000 0.452 290 V N -0.105 119.462 119.914 -0.578 0.000 2.295 290 V HA -0.219 3.898 4.120 -0.004 0.000 0.246 290 V C 2.626 178.562 176.094 -0.264 0.000 1.049 290 V CA 1.744 63.690 62.300 -0.589 0.000 1.024 290 V CB -0.676 30.585 31.823 -0.938 0.000 0.648 290 V HN 0.490 nan 8.190 nan 0.000 0.447 291 K N 0.619 120.885 120.400 -0.224 0.000 2.026 291 K HA -0.109 4.208 4.320 -0.004 0.000 0.208 291 K C 2.323 178.872 176.600 -0.084 0.000 1.048 291 K CA 1.676 57.889 56.287 -0.123 0.000 0.929 291 K CB -0.955 31.479 32.500 -0.110 0.000 0.713 291 K HN 0.466 nan 8.250 nan 0.000 0.439 292 A N 1.750 124.516 122.820 -0.090 0.000 1.940 292 A HA -0.234 4.084 4.320 -0.004 0.000 0.219 292 A C 2.214 179.777 177.584 -0.035 0.000 1.176 292 A CA 1.809 53.812 52.037 -0.057 0.000 0.631 292 A CB -0.801 18.168 19.000 -0.053 0.000 0.814 292 A HN 0.445 nan 8.150 nan 0.000 0.446 293 H N -0.313 118.693 119.070 -0.107 0.000 2.357 293 H HA -0.082 4.471 4.556 -0.004 0.000 0.301 293 H C 1.962 177.258 175.328 -0.053 0.000 1.082 293 H CA 1.925 57.930 56.048 -0.072 0.000 1.342 293 H CB -0.265 29.444 29.762 -0.087 0.000 1.389 293 H HN 0.401 nan 8.280 nan 0.000 0.511 294 T N 1.790 116.348 114.554 0.007 0.000 2.737 294 T HA -0.113 4.234 4.350 -0.004 0.000 0.269 294 T C 0.875 175.525 174.700 -0.083 0.000 1.040 294 T CA 1.005 63.097 62.100 -0.014 0.000 1.142 294 T CB -0.084 68.786 68.868 0.003 0.000 0.861 294 T HN 0.369 nan 8.240 nan 0.000 0.456 295 N N 0.000 118.649 118.700 -0.085 0.000 1.763 295 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 295 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 295 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667