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 1z0f_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYSYIFKYII IGDMGVGKSC LLHQFTEKKF MADCPHTIGV EFGTRIIEVS DATA SEQUENCE GQKIKLQIWD TAGQERFRAV TRSYYRGAAG ALMVYDITRR STYNHLSSWL DATA SEQUENCE TDARNLTNPN TVIILIGNKA DLEAQRDVTY EEAKQFAEEN GLLFLEASAK DATA SEQUENCE TGENVEDAFL EAAKKIY 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.598 175.510 0.147 0.000 1.280 7 N CA 0.000 53.075 53.050 0.041 0.000 0.885 7 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 8 Y N -1.213 119.063 120.300 -0.041 0.000 2.604 8 Y HA 0.561 5.353 4.550 0.404 0.000 0.331 8 Y C -0.513 175.362 175.900 -0.042 0.000 1.158 8 Y CA -0.835 57.233 58.100 -0.053 0.000 1.056 8 Y CB 0.939 39.357 38.460 -0.069 0.000 1.330 8 Y HN 0.223 nan 8.280 nan 0.000 0.457 9 S N -0.170 115.578 115.700 0.080 0.000 2.505 9 S HA 0.392 5.104 4.470 0.402 0.000 0.216 9 S C -0.085 174.567 174.600 0.086 0.000 1.018 9 S CA 0.708 58.920 58.200 0.020 0.000 0.911 9 S CB 0.361 63.567 63.200 0.011 0.000 0.818 9 S HN 0.875 nan 8.310 nan 0.000 0.497 10 Y N 0.163 120.554 120.300 0.151 0.000 2.625 10 Y HA 0.808 5.600 4.550 0.402 0.000 0.338 10 Y C -1.490 174.476 175.900 0.110 0.000 1.123 10 Y CA -1.765 56.415 58.100 0.132 0.000 1.046 10 Y CB 0.723 39.226 38.460 0.072 0.000 1.299 10 Y HN 0.077 nan 8.280 nan 0.000 0.464 11 I N 2.630 123.298 120.570 0.165 0.000 2.447 11 I HA 0.512 4.923 4.170 0.402 0.000 0.287 11 I C -1.177 175.176 176.117 0.393 0.000 1.023 11 I CA -0.443 60.937 61.300 0.133 0.000 1.083 11 I CB 1.687 39.780 38.000 0.156 0.000 1.245 11 I HN 0.674 nan 8.210 nan 0.000 0.434 12 F N 5.289 125.274 119.950 0.059 0.000 2.426 12 F HA 0.446 5.214 4.527 0.402 0.000 0.348 12 F C 0.309 176.208 175.800 0.164 0.000 1.124 12 F CA -1.191 56.889 58.000 0.132 0.000 1.008 12 F CB 1.616 40.758 39.000 0.236 0.000 1.139 12 F HN 0.260 nan 8.300 nan 0.000 0.452 13 K N 4.533 125.096 120.400 0.271 0.000 2.227 13 K HA 0.339 4.901 4.320 0.402 0.000 0.280 13 K C -1.293 175.497 176.600 0.317 0.000 1.041 13 K CA -0.264 56.107 56.287 0.140 0.000 0.905 13 K CB 1.217 33.497 32.500 -0.367 0.000 1.068 13 K HN 0.582 nan 8.250 nan 0.000 0.470 14 Y N 3.011 123.419 120.300 0.179 0.000 2.377 14 Y HA 0.385 5.175 4.550 0.401 0.000 0.339 14 Y C 0.490 176.572 175.900 0.304 0.000 1.011 14 Y CA -1.397 56.808 58.100 0.174 0.000 1.093 14 Y CB 1.446 40.020 38.460 0.190 0.000 1.201 14 Y HN 0.457 nan 8.280 nan 0.000 0.455 15 I N 2.097 122.811 120.570 0.240 0.000 2.607 15 I HA 0.690 5.102 4.170 0.402 0.000 0.305 15 I C -1.157 175.014 176.117 0.089 0.000 0.995 15 I CA -0.977 60.426 61.300 0.170 0.000 1.148 15 I CB 2.357 40.288 38.000 -0.114 0.000 1.323 15 I HN 0.623 nan 8.210 nan 0.000 0.461 16 I N 6.359 126.981 120.570 0.087 0.000 2.478 16 I HA 0.589 5.001 4.170 0.402 0.000 0.287 16 I C -0.951 175.132 176.117 -0.055 0.000 1.042 16 I CA -0.693 60.618 61.300 0.019 0.000 1.067 16 I CB 1.414 39.462 38.000 0.080 0.000 1.233 16 I HN 0.805 nan 8.210 nan 0.000 0.431 17 I N 4.555 125.030 120.570 -0.158 0.000 3.074 17 I HA 1.083 5.494 4.170 0.402 0.000 0.310 17 I C -0.282 175.440 176.117 -0.658 0.000 1.153 17 I CA -0.697 60.389 61.300 -0.357 0.000 0.993 17 I CB 2.212 40.082 38.000 -0.216 0.000 1.237 17 I HN 0.748 nan 8.210 nan 0.000 0.443 18 G N 1.805 109.783 108.800 -1.370 0.000 2.359 18 G HA2 0.105 4.306 3.960 0.402 0.000 0.314 18 G HA3 0.105 4.306 3.960 0.402 0.000 0.314 18 G C -1.879 172.532 174.900 -0.816 0.000 1.364 18 G CA -0.936 43.325 45.100 -1.399 0.000 0.978 18 G HN 0.787 nan 8.290 nan 0.000 0.615 19 D N 0.340 120.637 120.400 -0.171 0.000 2.419 19 D HA 0.353 5.234 4.640 0.402 0.000 0.236 19 D C 1.304 177.647 176.300 0.073 0.000 1.165 19 D CA 0.485 54.600 54.000 0.192 0.000 0.882 19 D CB 0.286 41.276 40.800 0.317 0.000 1.201 19 D HN 0.473 nan 8.370 nan 0.000 0.443 20 M N 0.795 120.466 119.600 0.118 0.000 2.252 20 M HA 0.178 4.900 4.480 0.402 0.000 0.348 20 M C 1.397 177.739 176.300 0.070 0.000 1.334 20 M CA 0.713 56.060 55.300 0.078 0.000 1.071 20 M CB 0.389 33.041 32.600 0.086 0.000 1.763 20 M HN 0.662 nan 8.290 nan 0.000 0.452 21 G N 1.416 110.247 108.800 0.051 0.000 2.159 21 G HA2 -0.237 3.964 3.960 0.402 0.000 0.256 21 G HA3 -0.237 3.964 3.960 0.402 0.000 0.256 21 G C 0.436 175.366 174.900 0.051 0.000 0.977 21 G CA 0.397 45.529 45.100 0.053 0.000 0.652 21 G HN 0.853 nan 8.290 nan 0.000 0.531 22 V N -2.505 117.432 119.914 0.038 0.000 3.041 22 V HA 0.524 4.885 4.120 0.402 0.000 0.260 22 V C 1.899 178.003 176.094 0.017 0.000 1.105 22 V CA 1.702 64.017 62.300 0.026 0.000 1.125 22 V CB -0.135 31.694 31.823 0.010 0.000 0.730 22 V HN 2.258 nan 8.190 nan 0.000 0.479 23 G N 0.195 109.015 108.800 0.033 0.000 2.145 23 G HA2 -0.182 4.019 3.960 0.402 0.000 0.145 23 G HA3 -0.182 4.019 3.960 0.402 0.000 0.145 23 G C 0.482 175.420 174.900 0.064 0.000 1.017 23 G CA 0.217 45.353 45.100 0.061 0.000 0.682 23 G HN 0.478 nan 8.290 nan 0.000 0.504 24 K N 0.465 120.889 120.400 0.040 0.000 2.026 24 K HA -0.012 4.549 4.320 0.402 0.000 0.208 24 K C 2.562 179.223 176.600 0.102 0.000 1.048 24 K CA 1.642 57.960 56.287 0.052 0.000 0.929 24 K CB -0.218 32.289 32.500 0.012 0.000 0.713 24 K HN 0.267 nan 8.250 nan 0.000 0.439 25 S N 0.777 116.530 115.700 0.090 0.000 2.382 25 S HA -0.138 4.573 4.470 0.402 0.000 0.228 25 S C 2.209 176.883 174.600 0.123 0.000 1.027 25 S CA 1.011 59.270 58.200 0.099 0.000 0.991 25 S CB -0.286 62.947 63.200 0.054 0.000 0.823 25 S HN 0.366 nan 8.310 nan 0.000 0.469 26 C N 1.176 120.552 119.300 0.126 0.000 2.446 26 C HA 0.094 4.795 4.460 0.402 0.000 0.277 26 C C 2.480 177.619 174.990 0.249 0.000 1.275 26 C CA 0.280 59.412 59.018 0.190 0.000 1.727 26 C CB -1.441 26.467 27.740 0.280 0.000 2.010 26 C HN 0.524 nan 8.230 nan 0.000 0.486 27 L N 0.381 121.734 121.223 0.217 0.000 2.046 27 L HA -0.160 4.421 4.340 0.402 0.000 0.208 27 L C 2.580 179.641 176.870 0.318 0.000 1.077 27 L CA 1.094 56.088 54.840 0.257 0.000 0.747 27 L CB -0.691 41.493 42.059 0.209 0.000 0.896 27 L HN 0.331 nan 8.230 nan 0.000 0.432 28 L N -0.614 120.774 121.223 0.275 0.000 2.017 28 L HA -0.263 4.318 4.340 0.402 0.000 0.208 28 L C 2.448 179.386 176.870 0.114 0.000 1.073 28 L CA 2.042 57.002 54.840 0.200 0.000 0.745 28 L CB -0.926 41.237 42.059 0.173 0.000 0.894 28 L HN 0.235 nan 8.230 nan 0.000 0.432 29 H N -1.072 118.033 119.070 0.059 0.000 2.357 29 H HA -0.177 4.620 4.556 0.401 0.000 0.301 29 H C 2.287 177.628 175.328 0.022 0.000 1.082 29 H CA 1.955 58.011 56.048 0.014 0.000 1.342 29 H CB 0.087 29.847 29.762 -0.003 0.000 1.389 29 H HN 0.505 nan 8.280 nan 0.000 0.511 30 Q N -0.348 119.575 119.800 0.205 0.000 2.096 30 Q HA -0.170 4.412 4.340 0.402 0.000 0.204 30 Q C 1.992 178.024 176.000 0.054 0.000 0.982 30 Q CA 1.988 57.887 55.803 0.159 0.000 0.850 30 Q CB -0.667 28.207 28.738 0.228 0.000 0.901 30 Q HN 0.553 nan 8.270 nan 0.000 0.422 31 F N 0.186 120.053 119.950 -0.138 0.000 2.128 31 F HA -0.070 4.700 4.527 0.405 0.000 0.295 31 F C 2.198 177.797 175.800 -0.335 0.000 1.100 31 F CA 2.052 59.868 58.000 -0.306 0.000 1.260 31 F CB -0.671 37.893 39.000 -0.726 0.000 1.009 31 F HN 0.287 nan 8.300 nan 0.000 0.476 32 T N -2.500 111.834 114.554 -0.367 0.000 2.942 32 T HA 0.102 4.693 4.350 0.402 0.000 0.265 32 T C 1.603 176.060 174.700 -0.406 0.000 1.062 32 T CA 1.282 63.119 62.100 -0.438 0.000 1.139 32 T CB -0.638 68.040 68.868 -0.317 0.000 0.883 32 T HN 0.340 nan 8.240 nan 0.000 0.468 33 E N 0.241 120.195 120.200 -0.411 0.000 2.539 33 E HA 0.553 5.144 4.350 0.402 0.000 0.215 33 E C 1.291 177.753 176.600 -0.230 0.000 0.965 33 E CA 1.113 57.291 56.400 -0.370 0.000 1.019 33 E CB -0.865 28.476 29.700 -0.599 0.000 1.059 33 E HN 0.941 nan 8.360 nan 0.000 0.496 34 K N -1.554 118.730 120.400 -0.193 0.000 3.209 34 K HA 0.020 4.581 4.320 0.402 0.000 0.289 34 K C 0.526 177.122 176.600 -0.006 0.000 1.191 34 K CA 2.558 58.787 56.287 -0.096 0.000 0.851 34 K CB -3.067 29.362 32.500 -0.117 0.000 1.242 34 K HN 1.832 nan 8.250 nan 0.000 0.480 35 K N -0.913 119.517 120.400 0.050 0.000 2.502 35 K HA 0.856 5.418 4.320 0.402 0.000 0.257 35 K C -0.936 175.831 176.600 0.278 0.000 0.938 35 K CA -0.189 56.183 56.287 0.142 0.000 0.819 35 K CB 1.516 34.080 32.500 0.107 0.000 1.333 35 K HN 1.240 nan 8.250 nan 0.000 0.434 36 F N 3.437 123.440 119.950 0.088 0.000 2.420 36 F HA 0.427 5.193 4.527 0.398 0.000 0.342 36 F C 1.279 177.090 175.800 0.019 0.000 1.113 36 F CA -1.195 56.841 58.000 0.061 0.000 1.059 36 F CB 1.432 40.454 39.000 0.037 0.000 1.128 36 F HN 0.634 nan 8.300 nan 0.000 0.475 37 M N 4.571 123.794 119.600 -0.628 0.000 2.218 37 M HA -0.030 4.692 4.480 0.402 0.000 0.262 37 M C 2.124 178.247 176.300 -0.296 0.000 1.081 37 M CA 2.408 57.446 55.300 -0.437 0.000 1.100 37 M CB -1.607 30.679 32.600 -0.524 0.000 1.258 37 M HN 0.921 nan 8.290 nan 0.000 0.438 38 A N -0.580 121.994 122.820 -0.411 0.000 4.414 38 A HA -0.310 4.251 4.320 0.402 0.000 0.259 38 A C 1.257 178.813 177.584 -0.046 0.000 0.774 38 A CA 2.670 54.653 52.037 -0.090 0.000 1.184 38 A CB -2.720 16.365 19.000 0.142 0.000 1.070 38 A HN 0.686 nan 8.150 nan 0.000 0.747 39 D N -2.108 118.251 120.400 -0.068 0.000 2.369 39 D HA 0.421 5.302 4.640 0.402 0.000 0.211 39 D C 0.390 176.683 176.300 -0.012 0.000 1.077 39 D CA 0.983 54.972 54.000 -0.018 0.000 0.842 39 D CB -0.431 40.368 40.800 -0.001 0.000 0.947 39 D HN 0.993 nan 8.370 nan 0.000 0.509 40 C N 1.756 120.989 119.300 -0.112 0.000 3.401 40 C HA 0.393 5.094 4.460 0.402 0.000 0.204 40 C C -1.428 173.383 174.990 -0.300 0.000 1.522 40 C CA -0.917 57.967 59.018 -0.222 0.000 1.409 40 C CB 0.586 28.142 27.740 -0.306 0.000 1.967 40 C HN 0.406 nan 8.230 nan 0.000 0.496 41 P HA -0.063 nan 4.420 nan 0.000 0.245 41 P C 1.156 178.410 177.300 -0.077 0.000 1.206 41 P CA 1.087 64.131 63.100 -0.094 0.000 0.781 41 P CB -0.181 31.516 31.700 -0.006 0.000 0.994 42 H N -0.783 118.262 119.070 -0.041 0.000 2.548 42 H HA 0.094 4.892 4.556 0.404 0.000 0.268 42 H C 0.227 175.539 175.328 -0.026 0.000 0.975 42 H CA 0.399 56.431 56.048 -0.026 0.000 1.195 42 H CB -1.051 28.698 29.762 -0.021 0.000 1.397 42 H HN 0.049 nan 8.280 nan 0.000 0.572 43 T N -1.377 112.954 114.554 -0.371 0.000 2.874 43 T HA 0.306 4.897 4.350 0.402 0.000 0.281 43 T C 1.711 176.346 174.700 -0.108 0.000 0.994 43 T CA -0.746 61.228 62.100 -0.210 0.000 1.015 43 T CB 1.703 70.404 68.868 -0.278 0.000 1.028 43 T HN 0.098 nan 8.240 nan 0.000 0.523 44 I N 1.073 121.612 120.570 -0.052 0.000 2.226 44 I HA 0.154 4.565 4.170 0.402 0.000 0.245 44 I C 1.495 177.596 176.117 -0.027 0.000 1.100 44 I CA 1.444 62.732 61.300 -0.020 0.000 1.374 44 I CB -0.752 37.253 38.000 0.009 0.000 1.057 44 I HN 1.133 nan 8.210 nan 0.000 0.413 45 G N 0.540 109.313 108.800 -0.044 0.000 3.187 45 G HA2 -0.088 4.114 3.960 0.402 0.000 0.682 45 G HA3 -0.088 4.114 3.960 0.402 0.000 0.682 45 G C -0.704 174.204 174.900 0.014 0.000 1.266 45 G CA -0.637 44.440 45.100 -0.039 0.000 0.902 45 G HN -0.002 nan 8.290 nan 0.000 0.589 46 V N 2.363 122.290 119.914 0.022 0.000 2.644 46 V HA 0.281 4.643 4.120 0.402 0.000 0.305 46 V C 1.475 177.644 176.094 0.125 0.000 1.053 46 V CA 1.848 64.197 62.300 0.083 0.000 1.186 46 V CB 1.488 33.393 31.823 0.138 0.000 0.895 46 V HN 0.997 nan 8.190 nan 0.000 0.490 47 E N 5.016 125.311 120.200 0.158 0.000 2.251 47 E HA 0.136 4.727 4.350 0.402 0.000 0.194 47 E C -0.014 176.787 176.600 0.336 0.000 0.964 47 E CA -0.042 56.508 56.400 0.251 0.000 0.868 47 E CB 0.453 30.308 29.700 0.259 0.000 0.828 47 E HN 0.630 nan 8.360 nan 0.000 0.481 48 F N -0.804 119.155 119.950 0.014 0.000 2.626 48 F HA 0.617 5.385 4.527 0.401 0.000 0.311 48 F C -0.451 175.312 175.800 -0.062 0.000 1.088 48 F CA 0.030 57.970 58.000 -0.100 0.000 0.949 48 F CB 2.247 41.022 39.000 -0.375 0.000 1.322 48 F HN -0.035 nan 8.300 nan 0.000 0.461 49 G N 0.982 109.287 108.800 -0.824 0.000 2.601 49 G HA2 0.546 4.747 3.960 0.402 0.000 0.291 49 G HA3 0.546 4.747 3.960 0.402 0.000 0.291 49 G C -1.725 172.786 174.900 -0.648 0.000 1.456 49 G CA -0.236 44.554 45.100 -0.517 0.000 0.804 49 G HN 0.927 nan 8.290 nan 0.000 0.499 50 T N -2.020 112.312 114.554 -0.369 0.000 2.896 50 T HA 0.861 5.453 4.350 0.402 0.000 0.297 50 T C -0.668 173.877 174.700 -0.258 0.000 1.108 50 T CA -0.848 61.073 62.100 -0.298 0.000 1.004 50 T CB 2.678 71.421 68.868 -0.207 0.000 1.159 50 T HN 0.969 nan 8.240 nan 0.000 0.499 51 R N 1.250 121.603 120.500 -0.245 0.000 2.604 51 R HA 0.520 5.102 4.340 0.402 0.000 0.261 51 R C -1.711 174.452 176.300 -0.229 0.000 1.080 51 R CA -0.778 55.163 56.100 -0.266 0.000 0.917 51 R CB 1.539 31.597 30.300 -0.403 0.000 1.252 51 R HN 0.782 nan 8.270 nan 0.000 0.456 52 I N 6.164 126.605 120.570 -0.215 0.000 2.325 52 I HA 0.339 4.751 4.170 0.402 0.000 0.291 52 I C 0.375 176.410 176.117 -0.137 0.000 1.019 52 I CA -0.515 60.680 61.300 -0.174 0.000 1.302 52 I CB 1.077 39.005 38.000 -0.120 0.000 1.401 52 I HN 0.456 nan 8.210 nan 0.000 0.485 53 I N 1.741 122.250 120.570 -0.103 0.000 2.957 53 I HA 0.813 5.225 4.170 0.402 0.000 0.310 53 I C -0.064 176.027 176.117 -0.043 0.000 1.063 53 I CA -0.725 60.545 61.300 -0.049 0.000 1.033 53 I CB 1.849 39.871 38.000 0.037 0.000 1.230 53 I HN 0.523 nan 8.210 nan 0.000 0.447 54 E N 3.562 123.753 120.200 -0.016 0.000 2.133 54 E HA 0.661 5.252 4.350 0.402 0.000 0.274 54 E C -1.285 175.322 176.600 0.013 0.000 0.930 54 E CA -0.653 55.742 56.400 -0.008 0.000 0.770 54 E CB 1.735 31.432 29.700 -0.005 0.000 1.104 54 E HN 0.544 nan 8.360 nan 0.000 0.403 55 V N 2.050 121.970 119.914 0.010 0.000 2.525 55 V HA 0.521 4.883 4.120 0.402 0.000 0.299 55 V C 0.954 177.074 176.094 0.042 0.000 1.034 55 V CA 0.060 62.384 62.300 0.041 0.000 0.863 55 V CB 1.414 33.273 31.823 0.060 0.000 0.999 55 V HN 1.389 nan 8.190 nan 0.000 0.423 56 S N 4.121 119.850 115.700 0.047 0.000 3.533 56 S HA -0.198 4.514 4.470 0.402 0.000 0.347 56 S C 1.390 176.010 174.600 0.033 0.000 1.101 56 S CA 1.475 59.701 58.200 0.044 0.000 1.009 56 S CB -1.245 61.990 63.200 0.058 0.000 0.916 56 S HN 2.805 nan 8.310 nan 0.000 0.496 57 G N -2.317 106.497 108.800 0.024 0.000 2.159 57 G HA2 0.089 4.290 3.960 0.402 0.000 0.256 57 G HA3 0.089 4.290 3.960 0.402 0.000 0.256 57 G C -0.042 174.865 174.900 0.012 0.000 0.977 57 G CA 1.217 46.326 45.100 0.016 0.000 0.652 57 G HN 2.004 nan 8.290 nan 0.000 0.531 58 Q N -0.896 118.910 119.800 0.011 0.000 2.309 58 Q HA 0.928 5.509 4.340 0.402 0.000 0.264 58 Q C -0.185 175.805 176.000 -0.016 0.000 1.008 58 Q CA 0.504 56.308 55.803 0.002 0.000 0.853 58 Q CB 0.936 29.678 28.738 0.007 0.000 1.314 58 Q HN 1.872 nan 8.270 nan 0.000 0.448 59 K N 1.513 121.906 120.400 -0.011 0.000 2.276 59 K HA 0.732 5.293 4.320 0.402 0.000 0.285 59 K C -0.567 176.019 176.600 -0.023 0.000 1.062 59 K CA -0.227 56.055 56.287 -0.008 0.000 0.918 59 K CB 0.054 32.569 32.500 0.026 0.000 1.055 59 K HN 0.733 nan 8.250 nan 0.000 0.477 60 I N 1.866 122.371 120.570 -0.108 0.000 2.533 60 I HA 0.321 4.733 4.170 0.402 0.000 0.290 60 I C -0.083 175.861 176.117 -0.287 0.000 1.056 60 I CA -1.004 60.143 61.300 -0.255 0.000 1.057 60 I CB 2.517 40.180 38.000 -0.563 0.000 1.240 60 I HN 0.642 nan 8.210 nan 0.000 0.423 61 K N 7.215 127.382 120.400 -0.388 0.000 2.276 61 K HA 0.524 5.085 4.320 0.402 0.000 0.285 61 K C -1.226 175.189 176.600 -0.307 0.000 1.062 61 K CA -0.431 55.560 56.287 -0.495 0.000 0.918 61 K CB 0.753 32.626 32.500 -1.045 0.000 1.055 61 K HN 0.589 nan 8.250 nan 0.000 0.477 62 L N 4.735 125.814 121.223 -0.240 0.000 2.289 62 L HA 0.293 4.875 4.340 0.402 0.000 0.285 62 L C -0.069 176.702 176.870 -0.164 0.000 1.049 62 L CA -0.693 54.036 54.840 -0.184 0.000 0.804 62 L CB 1.582 43.472 42.059 -0.281 0.000 1.195 62 L HN 0.621 nan 8.230 nan 0.000 0.428 63 Q N 3.976 123.751 119.800 -0.041 0.000 2.282 63 Q HA 0.656 5.237 4.340 0.402 0.000 0.260 63 Q C -1.148 174.873 176.000 0.035 0.000 0.964 63 Q CA -0.482 55.296 55.803 -0.042 0.000 0.880 63 Q CB 2.808 31.713 28.738 0.279 0.000 1.286 63 Q HN 0.488 nan 8.270 nan 0.000 0.445 64 I N 1.376 121.795 120.570 -0.251 0.000 2.466 64 I HA 0.377 4.788 4.170 0.402 0.000 0.289 64 I C -1.312 174.826 176.117 0.034 0.000 1.026 64 I CA -0.614 60.704 61.300 0.031 0.000 1.078 64 I CB 1.524 39.538 38.000 0.022 0.000 1.249 64 I HN 0.495 nan 8.210 nan 0.000 0.429 65 W N 6.448 127.839 121.300 0.152 0.000 2.499 65 W HA 0.307 5.212 4.660 0.407 0.000 0.320 65 W C -0.435 176.163 176.519 0.132 0.000 1.010 65 W CA -1.210 56.243 57.345 0.181 0.000 1.267 65 W CB 1.352 30.844 29.460 0.052 0.000 1.316 65 W HN 0.436 nan 8.180 nan 0.000 0.431 66 D N 3.222 123.911 120.400 0.482 0.000 2.441 66 D HA -0.029 4.852 4.640 0.402 0.000 0.243 66 D C 1.264 177.640 176.300 0.127 0.000 1.257 66 D CA 0.713 54.861 54.000 0.246 0.000 1.027 66 D CB 0.741 41.667 40.800 0.210 0.000 1.084 66 D HN 0.325 nan 8.370 nan 0.000 0.514 67 T N 2.615 117.120 114.554 -0.082 0.000 2.951 67 T HA 0.008 4.599 4.350 0.402 0.000 0.268 67 T C 1.271 175.848 174.700 -0.205 0.000 1.073 67 T CA 1.260 63.117 62.100 -0.407 0.000 1.134 67 T CB -0.362 68.348 68.868 -0.263 0.000 0.884 67 T HN 0.679 nan 8.240 nan 0.000 0.479 68 A N -0.399 122.393 122.820 -0.046 0.000 2.799 68 A HA -0.008 4.554 4.320 0.402 0.000 0.287 68 A C 1.648 179.245 177.584 0.020 0.000 1.484 68 A CA 1.303 53.346 52.037 0.011 0.000 0.813 68 A CB -2.304 16.712 19.000 0.028 0.000 1.009 68 A HN 1.727 nan 8.150 nan 0.000 0.545 69 G N -2.385 106.431 108.800 0.027 0.000 2.148 69 G HA2 -0.362 3.839 3.960 0.402 0.000 0.254 69 G HA3 -0.362 3.839 3.960 0.402 0.000 0.254 69 G C 0.511 175.372 174.900 -0.066 0.000 0.981 69 G CA 1.185 46.293 45.100 0.013 0.000 0.670 69 G HN 1.107 nan 8.290 nan 0.000 0.528 70 Q N -0.571 119.162 119.800 -0.111 0.000 2.488 70 Q HA 0.229 4.811 4.340 0.402 0.000 0.211 70 Q C 2.563 178.477 176.000 -0.144 0.000 0.967 70 Q CA 1.316 57.047 55.803 -0.119 0.000 0.926 70 Q CB -0.198 28.458 28.738 -0.137 0.000 0.992 70 Q HN 0.851 nan 8.270 nan 0.000 0.506 71 E N 0.832 120.913 120.200 -0.198 0.000 2.409 71 E HA -0.146 4.446 4.350 0.402 0.000 0.198 71 E C 1.921 178.416 176.600 -0.174 0.000 1.024 71 E CA 1.337 57.600 56.400 -0.228 0.000 0.861 71 E CB -0.911 28.497 29.700 -0.486 0.000 0.788 71 E HN 0.556 nan 8.360 nan 0.000 0.521 72 R N -1.674 118.742 120.500 -0.139 0.000 2.246 72 R HA 0.484 5.065 4.340 0.402 0.000 0.199 72 R C 2.177 178.438 176.300 -0.065 0.000 0.984 72 R CA 1.530 57.570 56.100 -0.101 0.000 1.015 72 R CB -1.133 29.113 30.300 -0.089 0.000 0.930 72 R HN 0.976 nan 8.270 nan 0.000 0.475 73 F N -0.748 119.168 119.950 -0.056 0.000 2.640 73 F HA 0.602 5.370 4.527 0.402 0.000 0.285 73 F C 1.606 177.396 175.800 -0.017 0.000 1.031 73 F CA 0.489 58.471 58.000 -0.031 0.000 1.240 73 F CB -0.160 38.827 39.000 -0.023 0.000 1.011 73 F HN 0.689 nan 8.300 nan 0.000 0.656 74 R N 0.832 121.321 120.500 -0.019 0.000 2.295 74 R HA 0.779 5.361 4.340 0.402 0.000 0.324 74 R C 1.051 177.364 176.300 0.022 0.000 0.968 74 R CA 0.116 56.222 56.100 0.011 0.000 0.837 74 R CB 0.106 30.423 30.300 0.028 0.000 1.133 74 R HN 1.341 nan 8.270 nan 0.000 0.450 75 A N 1.797 124.639 122.820 0.037 0.000 1.933 75 A HA -0.028 4.534 4.320 0.402 0.000 0.218 75 A C 2.060 179.695 177.584 0.085 0.000 1.175 75 A CA 1.871 53.937 52.037 0.048 0.000 0.628 75 A CB -0.181 18.845 19.000 0.043 0.000 0.814 75 A HN 0.674 nan 8.150 nan 0.000 0.444 76 V N -0.451 119.530 119.914 0.112 0.000 2.379 76 V HA -0.188 4.174 4.120 0.402 0.000 0.245 76 V C 2.686 178.932 176.094 0.254 0.000 1.044 76 V CA 2.342 64.748 62.300 0.177 0.000 1.036 76 V CB -1.294 30.635 31.823 0.176 0.000 0.664 76 V HN 0.584 nan 8.190 nan 0.000 0.453 77 T N -0.432 114.232 114.554 0.183 0.000 2.788 77 T HA -0.229 4.362 4.350 0.402 0.000 0.268 77 T C 2.048 176.814 174.700 0.112 0.000 1.044 77 T CA 1.622 63.741 62.100 0.032 0.000 1.139 77 T CB -0.260 68.462 68.868 -0.244 0.000 0.867 77 T HN 0.343 nan 8.240 nan 0.000 0.454 78 R N 1.038 121.584 120.500 0.077 0.000 2.091 78 R HA -0.130 4.452 4.340 0.402 0.000 0.238 78 R C 2.740 179.137 176.300 0.161 0.000 1.136 78 R CA 1.890 58.029 56.100 0.066 0.000 0.959 78 R CB -0.217 30.096 30.300 0.023 0.000 0.856 78 R HN 0.522 nan 8.270 nan 0.000 0.437 79 S N -1.233 114.579 115.700 0.187 0.000 2.446 79 S HA -0.122 4.590 4.470 0.402 0.000 0.225 79 S C 1.853 176.606 174.600 0.256 0.000 1.016 79 S CA 0.295 58.609 58.200 0.189 0.000 0.943 79 S CB -0.453 62.834 63.200 0.147 0.000 0.786 79 S HN 0.514 nan 8.310 nan 0.000 0.508 80 Y N 1.007 121.441 120.300 0.223 0.000 2.128 80 Y HA -0.194 4.596 4.550 0.400 0.000 0.284 80 Y C 2.257 178.296 175.900 0.231 0.000 1.154 80 Y CA 1.837 60.103 58.100 0.276 0.000 1.149 80 Y CB -0.593 38.146 38.460 0.466 0.000 0.976 80 Y HN 0.270 nan 8.280 nan 0.000 0.505 81 Y N 0.784 121.285 120.300 0.335 0.000 2.165 81 Y HA -0.273 4.514 4.550 0.395 0.000 0.286 81 Y C 2.415 178.362 175.900 0.080 0.000 1.155 81 Y CA 1.836 60.048 58.100 0.187 0.000 1.164 81 Y CB -0.108 38.415 38.460 0.105 0.000 0.978 81 Y HN 0.001 nan 8.280 nan 0.000 0.513 82 R N -0.698 119.955 120.500 0.255 0.000 2.237 82 R HA -0.015 4.566 4.340 0.402 0.000 0.219 82 R C 1.759 178.092 176.300 0.055 0.000 1.080 82 R CA 1.032 57.215 56.100 0.138 0.000 0.995 82 R CB -0.781 29.588 30.300 0.114 0.000 0.875 82 R HN 0.390 nan 8.270 nan 0.000 0.462 83 G N -0.202 108.609 108.800 0.019 0.000 3.393 83 G HA2 0.259 4.460 3.960 0.402 0.000 0.255 83 G HA3 0.259 4.460 3.960 0.402 0.000 0.255 83 G C 0.131 174.955 174.900 -0.127 0.000 1.097 83 G CA 0.022 45.094 45.100 -0.046 0.000 0.780 83 G HN 0.240 nan 8.290 nan 0.000 0.540 84 A N 0.454 123.189 122.820 -0.141 0.000 2.492 84 A HA 0.598 5.159 4.320 0.402 0.000 0.254 84 A C 1.565 179.041 177.584 -0.180 0.000 1.091 84 A CA 0.539 52.462 52.037 -0.190 0.000 0.768 84 A CB 0.693 19.567 19.000 -0.210 0.000 1.028 84 A HN 0.672 nan 8.150 nan 0.000 0.498 85 A N 2.831 125.535 122.820 -0.194 0.000 1.975 85 A HA 0.484 5.045 4.320 0.402 0.000 0.215 85 A C 1.202 178.566 177.584 -0.367 0.000 1.170 85 A CA 1.252 53.123 52.037 -0.277 0.000 0.656 85 A CB -0.177 18.609 19.000 -0.356 0.000 0.821 85 A HN 1.619 nan 8.150 nan 0.000 0.449 86 G N -2.083 106.426 108.800 -0.485 0.000 2.659 86 G HA2 0.618 4.820 3.960 0.402 0.000 0.296 86 G HA3 0.618 4.820 3.960 0.402 0.000 0.296 86 G C -1.138 173.437 174.900 -0.542 0.000 1.369 86 G CA 0.098 44.779 45.100 -0.699 0.000 0.937 86 G HN 0.914 nan 8.290 nan 0.000 0.485 87 A N 1.462 124.044 122.820 -0.397 0.000 2.353 87 A HA 0.689 5.250 4.320 0.402 0.000 0.299 87 A C -0.534 176.927 177.584 -0.204 0.000 1.089 87 A CA -0.539 51.351 52.037 -0.244 0.000 0.736 87 A CB 0.914 19.812 19.000 -0.169 0.000 1.195 87 A HN 0.658 nan 8.150 nan 0.000 0.447 88 L N 2.981 124.103 121.223 -0.169 0.000 2.260 88 L HA 0.411 4.992 4.340 0.402 0.000 0.289 88 L C 0.049 176.859 176.870 -0.099 0.000 1.057 88 L CA 0.040 54.786 54.840 -0.156 0.000 0.811 88 L CB 0.965 42.888 42.059 -0.226 0.000 1.184 88 L HN 0.800 nan 8.230 nan 0.000 0.429 89 M N 4.625 124.196 119.600 -0.049 0.000 2.080 89 M HA 0.417 5.138 4.480 0.402 0.000 0.350 89 M C -1.060 175.249 176.300 0.014 0.000 1.173 89 M CA -0.460 54.830 55.300 -0.016 0.000 1.052 89 M CB 1.215 33.862 32.600 0.078 0.000 1.577 89 M HN 0.313 nan 8.290 nan 0.000 0.455 90 V N 6.346 126.222 119.914 -0.063 0.000 2.513 90 V HA 0.531 4.893 4.120 0.402 0.000 0.299 90 V C -0.824 175.293 176.094 0.038 0.000 1.035 90 V CA -0.678 61.595 62.300 -0.045 0.000 0.889 90 V CB 1.227 32.990 31.823 -0.101 0.000 0.988 90 V HN 0.811 nan 8.190 nan 0.000 0.440 91 Y N 0.646 120.958 120.300 0.019 0.000 2.633 91 Y HA 0.815 5.571 4.550 0.344 0.000 0.339 91 Y C -0.723 175.215 175.900 0.063 0.000 1.045 91 Y CA -1.518 56.614 58.100 0.053 0.000 1.098 91 Y CB 1.529 40.055 38.460 0.109 0.000 1.296 91 Y HN 0.507 nan 8.280 nan 0.000 0.494 92 D N 1.565 122.063 120.400 0.164 0.000 2.373 92 D HA 0.274 5.155 4.640 0.402 0.000 0.227 92 D C 0.748 177.160 176.300 0.186 0.000 1.091 92 D CA -0.318 53.725 54.000 0.072 0.000 0.840 92 D CB 0.973 41.828 40.800 0.091 0.000 1.060 92 D HN 0.765 nan 8.370 nan 0.000 0.502 93 I N 2.220 122.835 120.570 0.075 0.000 2.423 93 I HA -0.268 4.144 4.170 0.402 0.000 0.254 93 I C 2.152 178.336 176.117 0.112 0.000 1.151 93 I CA 1.433 62.833 61.300 0.166 0.000 1.421 93 I CB -0.194 37.858 38.000 0.086 0.000 1.079 93 I HN 0.492 nan 8.210 nan 0.000 0.431 94 T N -1.823 112.776 114.554 0.075 0.000 3.129 94 T HA 0.113 4.704 4.350 0.402 0.000 0.251 94 T C 0.824 175.560 174.700 0.060 0.000 1.117 94 T CA -0.073 62.059 62.100 0.054 0.000 1.034 94 T CB -0.074 68.817 68.868 0.037 0.000 0.968 94 T HN 0.219 nan 8.240 nan 0.000 0.526 95 R N 0.592 121.146 120.500 0.091 0.000 2.472 95 R HA 0.454 5.036 4.340 0.402 0.000 0.294 95 R C 0.919 177.279 176.300 0.100 0.000 1.243 95 R CA -0.575 55.577 56.100 0.086 0.000 1.023 95 R CB 1.043 31.398 30.300 0.093 0.000 1.157 95 R HN 0.075 nan 8.270 nan 0.000 0.530 96 R N 1.004 121.536 120.500 0.053 0.000 2.127 96 R HA -0.170 4.412 4.340 0.402 0.000 0.238 96 R C 1.794 178.115 176.300 0.035 0.000 1.134 96 R CA 2.405 58.527 56.100 0.037 0.000 0.975 96 R CB 0.074 30.372 30.300 -0.004 0.000 0.865 96 R HN 0.612 nan 8.270 nan 0.000 0.447 97 S N -0.805 114.896 115.700 0.001 0.000 2.399 97 S HA -0.173 4.539 4.470 0.402 0.000 0.231 97 S C 1.999 176.539 174.600 -0.099 0.000 1.022 97 S CA 1.546 59.686 58.200 -0.099 0.000 0.983 97 S CB -0.704 62.473 63.200 -0.038 0.000 0.803 97 S HN 0.595 nan 8.310 nan 0.000 0.480 98 T N -1.922 112.690 114.554 0.097 0.000 2.904 98 T HA -0.070 4.522 4.350 0.402 0.000 0.267 98 T C 1.641 176.450 174.700 0.182 0.000 1.059 98 T CA 0.942 63.172 62.100 0.217 0.000 1.137 98 T CB -0.816 68.200 68.868 0.247 0.000 0.879 98 T HN 0.519 nan 8.240 nan 0.000 0.467 99 Y N 2.655 122.914 120.300 -0.068 0.000 2.220 99 Y HA 0.069 4.846 4.550 0.379 0.000 0.291 99 Y C 2.124 177.832 175.900 -0.321 0.000 1.129 99 Y CA 1.253 59.156 58.100 -0.327 0.000 1.161 99 Y CB -0.518 37.663 38.460 -0.467 0.000 0.997 99 Y HN 0.110 nan 8.280 nan 0.000 0.522 100 N N -0.398 118.151 118.700 -0.252 0.000 2.364 100 N HA -0.167 4.815 4.740 0.402 0.000 0.183 100 N C 1.031 176.346 175.510 -0.325 0.000 1.022 100 N CA 1.290 54.130 53.050 -0.349 0.000 0.883 100 N CB -0.446 37.867 38.487 -0.289 0.000 0.965 100 N HN 0.500 nan 8.380 nan 0.000 0.438 101 H N 0.054 119.068 119.070 -0.092 0.000 2.539 101 H HA 0.203 4.913 4.556 0.256 0.000 0.267 101 H C 1.884 177.205 175.328 -0.011 0.000 0.982 101 H CA -0.090 55.927 56.048 -0.052 0.000 1.146 101 H CB 0.083 29.884 29.762 0.065 0.000 1.382 101 H HN 0.196 nan 8.280 nan 0.000 0.577 102 L N 0.600 121.803 121.223 -0.033 0.000 2.083 102 L HA -0.189 4.393 4.340 0.402 0.000 0.209 102 L C 2.538 179.464 176.870 0.093 0.000 1.083 102 L CA 1.513 56.345 54.840 -0.014 0.000 0.752 102 L CB -0.339 41.401 42.059 -0.531 0.000 0.899 102 L HN 0.292 nan 8.230 nan 0.000 0.433 103 S N -0.764 114.946 115.700 0.016 0.000 2.382 103 S HA -0.178 4.533 4.470 0.402 0.000 0.228 103 S C 2.300 176.922 174.600 0.037 0.000 1.027 103 S CA 1.208 59.474 58.200 0.110 0.000 0.991 103 S CB -0.627 62.616 63.200 0.072 0.000 0.823 103 S HN 0.479 nan 8.310 nan 0.000 0.469 104 S N 0.995 116.658 115.700 -0.061 0.000 2.368 104 S HA -0.016 4.695 4.470 0.402 0.000 0.225 104 S C 1.656 176.134 174.600 -0.203 0.000 1.030 104 S CA 1.195 59.270 58.200 -0.207 0.000 0.999 104 S CB -1.051 61.909 63.200 -0.401 0.000 0.844 104 S HN 0.766 nan 8.310 nan 0.000 0.459 105 W N 0.407 121.729 121.300 0.038 0.000 2.388 105 W HA 0.091 4.862 4.660 0.183 0.000 0.294 105 W C 2.001 178.560 176.519 0.066 0.000 1.212 105 W CA 0.227 57.603 57.345 0.053 0.000 1.271 105 W CB -0.283 29.214 29.460 0.061 0.000 1.126 105 W HN 0.364 nan 8.180 nan 0.000 0.535 106 L N 0.359 121.751 121.223 0.280 0.000 2.083 106 L HA -0.152 4.430 4.340 0.402 0.000 0.209 106 L C 2.233 179.173 176.870 0.117 0.000 1.083 106 L CA 2.120 57.073 54.840 0.188 0.000 0.752 106 L CB -1.284 40.884 42.059 0.181 0.000 0.899 106 L HN -0.144 nan 8.230 nan 0.000 0.433 107 T N -0.443 114.158 114.554 0.078 0.000 2.674 107 T HA -0.170 4.421 4.350 0.402 0.000 0.265 107 T C 1.466 176.197 174.700 0.051 0.000 1.039 107 T CA 1.580 63.700 62.100 0.035 0.000 1.150 107 T CB -0.332 68.530 68.868 -0.010 0.000 0.864 107 T HN 0.380 nan 8.240 nan 0.000 0.427 108 D N 1.376 121.814 120.400 0.065 0.000 2.106 108 D HA -0.098 4.784 4.640 0.402 0.000 0.191 108 D C 2.367 178.792 176.300 0.208 0.000 0.997 108 D CA 1.442 55.504 54.000 0.103 0.000 0.834 108 D CB -0.750 40.136 40.800 0.144 0.000 0.956 108 D HN 0.388 nan 8.370 nan 0.000 0.448 109 A N 1.662 124.633 122.820 0.252 0.000 1.852 109 A HA -0.266 4.295 4.320 0.402 0.000 0.217 109 A C 2.211 179.892 177.584 0.162 0.000 1.215 109 A CA 1.987 54.162 52.037 0.231 0.000 0.641 109 A CB -0.541 18.547 19.000 0.147 0.000 0.838 109 A HN 0.089 nan 8.150 nan 0.000 0.450 110 R N -0.711 119.847 120.500 0.097 0.000 2.083 110 R HA -0.170 4.412 4.340 0.402 0.000 0.237 110 R C 2.085 178.421 176.300 0.060 0.000 1.137 110 R CA 1.721 57.854 56.100 0.055 0.000 0.951 110 R CB -1.124 29.192 30.300 0.026 0.000 0.851 110 R HN 0.724 nan 8.270 nan 0.000 0.434 111 N N 0.719 119.455 118.700 0.059 0.000 2.205 111 N HA -0.133 4.849 4.740 0.402 0.000 0.186 111 N C 1.324 176.867 175.510 0.055 0.000 1.015 111 N CA 1.099 54.172 53.050 0.039 0.000 0.862 111 N CB 0.025 38.520 38.487 0.015 0.000 0.986 111 N HN 0.178 nan 8.380 nan 0.000 0.429 112 L N -1.046 120.248 121.223 0.118 0.000 2.858 112 L HA 0.246 4.827 4.340 0.402 0.000 0.251 112 L C 0.970 178.023 176.870 0.305 0.000 1.149 112 L CA -0.002 54.924 54.840 0.144 0.000 0.955 112 L CB 0.209 42.249 42.059 -0.032 0.000 1.289 112 L HN 0.224 nan 8.230 nan 0.000 0.542 113 T N -2.092 112.597 114.554 0.224 0.000 2.909 113 T HA 0.374 4.965 4.350 0.402 0.000 0.251 113 T C -0.005 174.735 174.700 0.067 0.000 1.119 113 T CA -0.433 61.752 62.100 0.142 0.000 1.009 113 T CB 0.527 69.416 68.868 0.034 0.000 2.376 113 T HN 0.192 nan 8.240 nan 0.000 0.526 114 N N -0.195 118.515 118.700 0.016 0.000 2.509 114 N HA 0.558 5.539 4.740 0.402 0.000 0.280 114 N C -2.685 172.815 175.510 -0.018 0.000 1.306 114 N CA -1.993 51.057 53.050 0.000 0.000 0.782 114 N CB 1.062 39.544 38.487 -0.009 0.000 1.493 114 N HN 0.152 nan 8.380 nan 0.000 0.498 115 P HA -0.007 nan 4.420 nan 0.000 0.225 115 P C 0.241 177.517 177.300 -0.041 0.000 1.148 115 P CA 0.885 63.970 63.100 -0.025 0.000 0.779 115 P CB 0.143 31.832 31.700 -0.019 0.000 0.780 116 N N -1.563 117.106 118.700 -0.052 0.000 2.416 116 N HA -0.016 4.966 4.740 0.402 0.000 0.177 116 N C 0.073 175.523 175.510 -0.101 0.000 1.036 116 N CA 0.603 53.609 53.050 -0.074 0.000 0.901 116 N CB -0.841 37.597 38.487 -0.081 0.000 0.976 116 N HN 0.073 nan 8.380 nan 0.000 0.444 117 T N 1.267 115.760 114.554 -0.102 0.000 2.800 117 T HA 0.012 4.604 4.350 0.402 0.000 0.283 117 T C 0.339 174.955 174.700 -0.139 0.000 0.999 117 T CA 0.160 62.178 62.100 -0.136 0.000 1.176 117 T CB 0.701 69.500 68.868 -0.115 0.000 0.973 117 T HN -0.204 nan 8.240 nan 0.000 0.519 118 V N 6.122 125.924 119.914 -0.186 0.000 2.406 118 V HA 0.345 4.706 4.120 0.402 0.000 0.272 118 V C 0.428 176.412 176.094 -0.183 0.000 1.043 118 V CA -0.504 61.695 62.300 -0.168 0.000 0.915 118 V CB 0.708 32.424 31.823 -0.179 0.000 0.988 118 V HN 0.726 nan 8.190 nan 0.000 0.466 119 I N 6.217 126.713 120.570 -0.123 0.000 2.378 119 I HA 0.526 4.938 4.170 0.402 0.000 0.291 119 I C -0.356 175.720 176.117 -0.068 0.000 0.992 119 I CA -0.364 60.875 61.300 -0.101 0.000 1.154 119 I CB 1.809 39.777 38.000 -0.054 0.000 1.315 119 I HN 0.509 nan 8.210 nan 0.000 0.448 120 I N 6.887 127.411 120.570 -0.076 0.000 2.433 120 I HA 0.377 4.788 4.170 0.402 0.000 0.292 120 I C -1.197 174.939 176.117 0.031 0.000 1.001 120 I CA -0.951 60.334 61.300 -0.026 0.000 1.119 120 I CB 1.812 39.767 38.000 -0.074 0.000 1.289 120 I HN 0.441 nan 8.210 nan 0.000 0.438 121 L N 8.982 130.292 121.223 0.145 0.000 2.290 121 L HA 0.486 5.068 4.340 0.402 0.000 0.284 121 L C -0.986 176.057 176.870 0.288 0.000 1.078 121 L CA 0.034 55.032 54.840 0.262 0.000 0.815 121 L CB 0.714 42.994 42.059 0.368 0.000 1.162 121 L HN 0.370 nan 8.230 nan 0.000 0.435 122 I N 5.212 125.877 120.570 0.157 0.000 2.389 122 I HA 0.379 4.791 4.170 0.402 0.000 0.288 122 I C 0.621 176.630 176.117 -0.181 0.000 0.999 122 I CA -0.473 60.830 61.300 0.005 0.000 1.129 122 I CB 1.167 39.106 38.000 -0.101 0.000 1.288 122 I HN 0.710 nan 8.210 nan 0.000 0.444 123 G N 5.009 113.647 108.800 -0.269 0.000 2.393 123 G HA2 0.293 4.494 3.960 0.402 0.000 0.311 123 G HA3 0.293 4.494 3.960 0.402 0.000 0.311 123 G C -0.153 174.509 174.900 -0.396 0.000 1.067 123 G CA -0.252 44.356 45.100 -0.820 0.000 1.000 123 G HN 0.586 nan 8.290 nan 0.000 0.422 124 N N 1.160 119.637 118.700 -0.372 0.000 2.458 124 N HA 0.307 5.289 4.740 0.402 0.000 0.271 124 N C 0.571 176.010 175.510 -0.118 0.000 1.210 124 N CA -0.567 52.377 53.050 -0.176 0.000 0.978 124 N CB 0.560 38.976 38.487 -0.118 0.000 1.206 124 N HN 0.508 nan 8.380 nan 0.000 0.536 125 K N -0.789 119.566 120.400 -0.075 0.000 3.167 125 K HA -0.194 4.368 4.320 0.402 0.000 0.272 125 K C 0.246 176.817 176.600 -0.049 0.000 1.137 125 K CA 0.562 56.815 56.287 -0.058 0.000 0.800 125 K CB -2.025 30.456 32.500 -0.031 0.000 1.253 125 K HN 0.520 nan 8.250 nan 0.000 0.497 126 A N 1.368 124.156 122.820 -0.054 0.000 2.121 126 A HA -0.193 4.368 4.320 0.402 0.000 0.218 126 A C 1.929 179.492 177.584 -0.035 0.000 1.154 126 A CA 1.683 53.700 52.037 -0.033 0.000 0.679 126 A CB -0.225 18.755 19.000 -0.033 0.000 0.795 126 A HN 0.634 nan 8.150 nan 0.000 0.458 127 D N 0.276 120.643 120.400 -0.055 0.000 2.219 127 D HA -0.108 4.774 4.640 0.402 0.000 0.205 127 D C 0.806 177.081 176.300 -0.042 0.000 0.970 127 D CA 0.562 54.527 54.000 -0.058 0.000 0.851 127 D CB -0.402 40.343 40.800 -0.093 0.000 0.943 127 D HN 0.469 nan 8.370 nan 0.000 0.488 128 L N 1.415 122.618 121.223 -0.033 0.000 2.583 128 L HA 0.185 4.766 4.340 0.402 0.000 0.239 128 L C 1.437 178.303 176.870 -0.007 0.000 1.347 128 L CA -0.316 54.513 54.840 -0.018 0.000 1.246 128 L CB -0.141 41.911 42.059 -0.012 0.000 1.496 128 L HN -0.163 nan 8.230 nan 0.000 0.413 129 E N 1.659 121.854 120.200 -0.008 0.000 2.070 129 E HA -0.258 4.333 4.350 0.402 0.000 0.197 129 E C 2.247 178.849 176.600 0.003 0.000 1.004 129 E CA 1.547 57.946 56.400 -0.002 0.000 0.805 129 E CB 0.025 29.722 29.700 -0.006 0.000 0.744 129 E HN 0.744 nan 8.360 nan 0.000 0.451 130 A N 0.731 123.552 122.820 0.000 0.000 2.070 130 A HA -0.199 4.362 4.320 0.402 0.000 0.220 130 A C 1.755 179.343 177.584 0.006 0.000 1.159 130 A CA 1.233 53.272 52.037 0.003 0.000 0.656 130 A CB -0.142 18.859 19.000 0.001 0.000 0.800 130 A HN 0.190 nan 8.150 nan 0.000 0.453 131 Q N -1.117 118.687 119.800 0.008 0.000 2.198 131 Q HA 0.139 4.720 4.340 0.402 0.000 0.209 131 Q C 0.455 176.465 176.000 0.016 0.000 0.848 131 Q CA -0.441 55.369 55.803 0.011 0.000 0.974 131 Q CB 0.336 29.081 28.738 0.013 0.000 1.115 131 Q HN 0.588 nan 8.270 nan 0.000 0.494 132 R N 1.215 121.725 120.500 0.017 0.000 2.504 132 R HA -0.125 4.457 4.340 0.402 0.000 0.291 132 R C -0.077 176.233 176.300 0.016 0.000 0.974 132 R CA 0.786 56.900 56.100 0.024 0.000 1.077 132 R CB 0.384 30.700 30.300 0.028 0.000 0.926 132 R HN 0.029 nan 8.270 nan 0.000 0.407 133 D N 2.817 123.227 120.400 0.016 0.000 2.479 133 D HA 0.121 5.002 4.640 0.402 0.000 0.221 133 D C -0.809 175.463 176.300 -0.047 0.000 1.104 133 D CA 0.296 54.293 54.000 -0.005 0.000 0.849 133 D CB 0.772 41.577 40.800 0.008 0.000 1.072 133 D HN 0.233 nan 8.370 nan 0.000 0.502 134 V N 1.378 121.263 119.914 -0.048 0.000 2.588 134 V HA 0.389 4.750 4.120 0.402 0.000 0.304 134 V C 0.339 176.388 176.094 -0.074 0.000 1.042 134 V CA -0.901 61.301 62.300 -0.164 0.000 0.877 134 V CB 1.509 33.161 31.823 -0.285 0.000 0.996 134 V HN 0.220 nan 8.190 nan 0.000 0.425 135 T N 0.946 115.436 114.554 -0.107 0.000 2.899 135 T HA 0.213 4.804 4.350 0.402 0.000 0.295 135 T C 0.904 175.651 174.700 0.077 0.000 1.033 135 T CA 0.052 62.157 62.100 0.009 0.000 1.084 135 T CB 0.667 69.538 68.868 0.006 0.000 0.979 135 T HN 0.606 nan 8.240 nan 0.000 0.532 136 Y N 1.881 122.235 120.300 0.090 0.000 2.165 136 Y HA -0.139 4.656 4.550 0.408 0.000 0.286 136 Y C 2.285 178.279 175.900 0.157 0.000 1.155 136 Y CA 2.103 60.333 58.100 0.216 0.000 1.164 136 Y CB -0.268 38.306 38.460 0.191 0.000 0.978 136 Y HN 0.829 nan 8.280 nan 0.000 0.513 137 E N 0.391 120.731 120.200 0.233 0.000 2.051 137 E HA -0.245 4.346 4.350 0.402 0.000 0.192 137 E C 2.125 178.713 176.600 -0.021 0.000 0.991 137 E CA 1.921 58.400 56.400 0.132 0.000 0.799 137 E CB -0.348 29.430 29.700 0.129 0.000 0.748 137 E HN 0.823 nan 8.360 nan 0.000 0.449 138 E N 0.472 120.633 120.200 -0.066 0.000 2.106 138 E HA -0.135 4.457 4.350 0.402 0.000 0.192 138 E C 2.082 178.622 176.600 -0.101 0.000 0.984 138 E CA 1.137 57.487 56.400 -0.083 0.000 0.806 138 E CB -0.252 29.369 29.700 -0.131 0.000 0.750 138 E HN 0.202 nan 8.360 nan 0.000 0.458 139 A N 1.720 124.380 122.820 -0.266 0.000 1.930 139 A HA -0.108 4.453 4.320 0.402 0.000 0.217 139 A C 2.454 179.619 177.584 -0.699 0.000 1.175 139 A CA 2.397 54.194 52.037 -0.399 0.000 0.627 139 A CB -0.873 17.809 19.000 -0.530 0.000 0.815 139 A HN 0.369 nan 8.150 nan 0.000 0.443 140 K N -1.454 118.535 120.400 -0.685 0.000 2.097 140 K HA -0.050 4.511 4.320 0.402 0.000 0.206 140 K C 2.357 178.848 176.600 -0.181 0.000 1.049 140 K CA 2.185 58.196 56.287 -0.461 0.000 0.933 140 K CB -1.578 30.791 32.500 -0.219 0.000 0.717 140 K HN 0.825 nan 8.250 nan 0.000 0.442 141 Q N -0.513 119.227 119.800 -0.100 0.000 2.123 141 Q HA 0.101 4.682 4.340 0.402 0.000 0.199 141 Q C 2.086 178.077 176.000 -0.015 0.000 0.966 141 Q CA 1.568 57.353 55.803 -0.030 0.000 0.845 141 Q CB -0.822 27.918 28.738 0.003 0.000 0.907 141 Q HN 0.769 nan 8.270 nan 0.000 0.439 142 F N 1.349 121.214 119.950 -0.142 0.000 2.102 142 F HA 0.004 4.801 4.527 0.451 0.000 0.298 142 F C 2.550 178.263 175.800 -0.145 0.000 1.105 142 F CA 1.630 59.545 58.000 -0.140 0.000 1.239 142 F CB -0.422 38.479 39.000 -0.166 0.000 0.991 142 F HN 0.327 nan 8.300 nan 0.000 0.474 143 A N 0.228 122.999 122.820 -0.082 0.000 1.902 143 A HA -0.148 4.413 4.320 0.402 0.000 0.217 143 A C 2.132 179.641 177.584 -0.127 0.000 1.181 143 A CA 2.317 54.286 52.037 -0.113 0.000 0.623 143 A CB -1.610 17.344 19.000 -0.076 0.000 0.818 143 A HN 0.496 nan 8.150 nan 0.000 0.443 144 E N -0.037 120.104 120.200 -0.098 0.000 2.072 144 E HA -0.223 4.369 4.350 0.402 0.000 0.191 144 E C 1.835 178.371 176.600 -0.107 0.000 0.985 144 E CA 1.408 57.767 56.400 -0.068 0.000 0.801 144 E CB -0.801 28.880 29.700 -0.033 0.000 0.750 144 E HN 0.804 nan 8.360 nan 0.000 0.452 145 E N 0.175 120.284 120.200 -0.152 0.000 2.130 145 E HA -0.154 4.438 4.350 0.402 0.000 0.196 145 E C 1.477 177.946 176.600 -0.219 0.000 0.998 145 E CA 1.275 57.568 56.400 -0.179 0.000 0.806 145 E CB 0.004 29.573 29.700 -0.219 0.000 0.738 145 E HN 0.460 nan 8.360 nan 0.000 0.459 146 N N -0.840 117.678 118.700 -0.303 0.000 2.236 146 N HA 0.032 5.014 4.740 0.402 0.000 0.196 146 N C 0.483 175.889 175.510 -0.173 0.000 1.114 146 N CA 0.715 53.590 53.050 -0.292 0.000 0.859 146 N CB 1.498 39.694 38.487 -0.486 0.000 0.982 146 N HN 0.171 nan 8.380 nan 0.000 0.493 147 G N 1.581 110.303 108.800 -0.129 0.000 2.273 147 G HA2 -0.261 3.941 3.960 0.402 0.000 0.280 147 G HA3 -0.261 3.941 3.960 0.402 0.000 0.280 147 G C -0.148 174.717 174.900 -0.057 0.000 1.047 147 G CA 0.227 45.281 45.100 -0.076 0.000 0.869 147 G HN 0.243 nan 8.290 nan 0.000 0.502 148 L N -0.854 120.338 121.223 -0.052 0.000 2.344 148 L HA 0.667 5.249 4.340 0.402 0.000 0.272 148 L C 1.198 178.091 176.870 0.039 0.000 1.035 148 L CA -1.308 53.526 54.840 -0.010 0.000 0.807 148 L CB 1.175 43.238 42.059 0.007 0.000 1.237 148 L HN -0.007 nan 8.230 nan 0.000 0.442 149 L N 1.325 122.579 121.223 0.051 0.000 2.436 149 L HA 0.344 4.925 4.340 0.402 0.000 0.265 149 L C -0.779 176.208 176.870 0.195 0.000 1.168 149 L CA 0.066 54.959 54.840 0.089 0.000 0.815 149 L CB 0.722 42.804 42.059 0.038 0.000 1.109 149 L HN 0.399 nan 8.230 nan 0.000 0.462 150 F N 2.932 122.890 119.950 0.014 0.000 2.573 150 F HA 0.648 5.413 4.527 0.397 0.000 0.316 150 F C -1.555 174.269 175.800 0.039 0.000 1.148 150 F CA -0.694 57.320 58.000 0.022 0.000 0.940 150 F CB 1.099 40.098 39.000 -0.001 0.000 1.214 150 F HN 0.139 nan 8.300 nan 0.000 0.448 151 L N 5.079 125.978 121.223 -0.540 0.000 2.422 151 L HA 0.471 5.053 4.340 0.402 0.000 0.264 151 L C -0.761 175.739 176.870 -0.616 0.000 0.984 151 L CA -0.812 53.682 54.840 -0.577 0.000 0.819 151 L CB 2.520 44.444 42.059 -0.226 0.000 1.330 151 L HN 0.532 nan 8.230 nan 0.000 0.410 152 E N 1.818 121.734 120.200 -0.473 0.000 2.227 152 E HA 0.670 5.261 4.350 0.402 0.000 0.282 152 E C -0.726 175.797 176.600 -0.128 0.000 1.015 152 E CA -0.341 55.937 56.400 -0.204 0.000 0.823 152 E CB 2.079 31.766 29.700 -0.023 0.000 1.081 152 E HN 0.618 nan 8.360 nan 0.000 0.396 153 A N 2.299 125.054 122.820 -0.108 0.000 2.530 153 A HA 0.671 5.233 4.320 0.402 0.000 0.288 153 A C -1.054 176.492 177.584 -0.063 0.000 1.172 153 A CA -0.659 51.334 52.037 -0.073 0.000 0.733 153 A CB 2.245 21.207 19.000 -0.064 0.000 1.320 153 A HN 0.395 nan 8.150 nan 0.000 0.419 154 S N -0.541 115.133 115.700 -0.045 0.000 2.775 154 S HA 0.509 5.220 4.470 0.402 0.000 0.277 154 S C 0.651 175.224 174.600 -0.045 0.000 1.156 154 S CA 0.265 58.427 58.200 -0.063 0.000 1.081 154 S CB 0.887 64.037 63.200 -0.083 0.000 1.054 154 S HN 1.902 nan 8.310 nan 0.000 0.482 155 A N 4.881 127.689 122.820 -0.020 0.000 2.019 155 A HA -0.046 4.515 4.320 0.402 0.000 0.219 155 A C 2.027 179.588 177.584 -0.039 0.000 1.164 155 A CA 1.561 53.635 52.037 0.061 0.000 0.644 155 A CB -0.371 18.721 19.000 0.155 0.000 0.805 155 A HN 0.793 nan 8.150 nan 0.000 0.449 156 K N -0.558 119.616 120.400 -0.376 0.000 2.031 156 K HA -0.128 4.434 4.320 0.402 0.000 0.205 156 K C 2.138 178.491 176.600 -0.411 0.000 1.049 156 K CA 1.892 57.611 56.287 -0.948 0.000 0.939 156 K CB -0.206 31.699 32.500 -0.993 0.000 0.717 156 K HN 0.613 nan 8.250 nan 0.000 0.438 157 T N -3.937 110.485 114.554 -0.220 0.000 3.051 157 T HA 0.186 4.777 4.350 0.402 0.000 0.255 157 T C 1.346 176.025 174.700 -0.036 0.000 1.085 157 T CA 0.808 62.844 62.100 -0.107 0.000 1.109 157 T CB 0.483 69.298 68.868 -0.088 0.000 0.921 157 T HN 0.414 nan 8.240 nan 0.000 0.488 158 G N 1.295 110.086 108.800 -0.016 0.000 2.176 158 G HA2 -0.240 3.962 3.960 0.402 0.000 0.232 158 G HA3 -0.240 3.962 3.960 0.402 0.000 0.232 158 G C -0.145 174.774 174.900 0.031 0.000 0.986 158 G CA 0.115 45.235 45.100 0.034 0.000 0.643 158 G HN 0.843 nan 8.290 nan 0.000 0.522 159 E N 1.050 121.251 120.200 0.001 0.000 2.406 159 E HA 0.248 4.839 4.350 0.402 0.000 0.258 159 E C 1.004 177.606 176.600 0.003 0.000 1.043 159 E CA 0.343 56.741 56.400 -0.004 0.000 0.929 159 E CB -0.104 29.582 29.700 -0.024 0.000 0.969 159 E HN 0.265 nan 8.360 nan 0.000 0.462 160 N N 2.406 121.115 118.700 0.014 0.000 2.828 160 N HA -0.205 4.777 4.740 0.402 0.000 0.248 160 N C 0.697 176.235 175.510 0.047 0.000 1.044 160 N CA 0.987 54.045 53.050 0.014 0.000 0.851 160 N CB -1.363 37.108 38.487 -0.027 0.000 1.136 160 N HN 0.335 nan 8.380 nan 0.000 0.572 161 V N 0.268 120.240 119.914 0.096 0.000 2.379 161 V HA -0.165 4.197 4.120 0.402 0.000 0.245 161 V C 2.329 178.600 176.094 0.295 0.000 1.044 161 V CA 2.275 64.687 62.300 0.188 0.000 1.036 161 V CB -0.261 31.694 31.823 0.220 0.000 0.664 161 V HN 0.326 nan 8.190 nan 0.000 0.453 162 E N 1.053 121.417 120.200 0.274 0.000 2.051 162 E HA -0.245 4.347 4.350 0.402 0.000 0.192 162 E C 1.704 178.443 176.600 0.233 0.000 0.991 162 E CA 2.032 58.637 56.400 0.341 0.000 0.799 162 E CB -0.312 29.524 29.700 0.226 0.000 0.748 162 E HN 0.698 nan 8.360 nan 0.000 0.449 163 D N 0.097 120.579 120.400 0.137 0.000 2.123 163 D HA -0.170 4.711 4.640 0.402 0.000 0.196 163 D C 1.823 178.151 176.300 0.047 0.000 0.992 163 D CA 1.635 55.684 54.000 0.082 0.000 0.833 163 D CB -0.376 40.450 40.800 0.043 0.000 0.954 163 D HN 0.342 nan 8.370 nan 0.000 0.455 164 A N 0.351 123.179 122.820 0.014 0.000 1.869 164 A HA -0.236 4.326 4.320 0.402 0.000 0.218 164 A C 1.974 179.456 177.584 -0.170 0.000 1.203 164 A CA 1.480 53.450 52.037 -0.112 0.000 0.638 164 A CB -1.186 17.698 19.000 -0.194 0.000 0.831 164 A HN 0.228 nan 8.150 nan 0.000 0.450 165 F N -0.493 119.341 119.950 -0.193 0.000 2.206 165 F HA -0.040 4.731 4.527 0.407 0.000 0.298 165 F C 2.819 178.583 175.800 -0.060 0.000 1.090 165 F CA 1.368 59.209 58.000 -0.264 0.000 1.323 165 F CB -0.505 37.847 39.000 -1.079 0.000 1.028 165 F HN 0.243 nan 8.300 nan 0.000 0.492 166 L N -0.709 120.605 121.223 0.153 0.000 2.109 166 L HA -0.070 4.511 4.340 0.402 0.000 0.207 166 L C 2.295 179.246 176.870 0.134 0.000 1.086 166 L CA 1.873 56.810 54.840 0.162 0.000 0.760 166 L CB -1.187 40.966 42.059 0.157 0.000 0.910 166 L HN 0.029 nan 8.230 nan 0.000 0.437 167 E N 0.273 120.527 120.200 0.091 0.000 2.072 167 E HA -0.131 4.460 4.350 0.402 0.000 0.191 167 E C 2.569 179.209 176.600 0.067 0.000 0.985 167 E CA 1.404 57.843 56.400 0.066 0.000 0.801 167 E CB -0.438 29.282 29.700 0.034 0.000 0.750 167 E HN 0.738 nan 8.360 nan 0.000 0.452 168 A N 1.611 124.470 122.820 0.065 0.000 1.883 168 A HA -0.147 4.415 4.320 0.402 0.000 0.217 168 A C 2.446 180.104 177.584 0.123 0.000 1.186 168 A CA 2.329 54.392 52.037 0.043 0.000 0.624 168 A CB -0.683 18.311 19.000 -0.009 0.000 0.822 168 A HN 0.277 nan 8.150 nan 0.000 0.444 169 A N -0.615 122.372 122.820 0.278 0.000 1.933 169 A HA 0.030 4.592 4.320 0.402 0.000 0.218 169 A C 2.381 180.141 177.584 0.294 0.000 1.175 169 A CA 2.842 55.121 52.037 0.403 0.000 0.628 169 A CB -0.902 18.356 19.000 0.430 0.000 0.814 169 A HN 0.734 nan 8.150 nan 0.000 0.444 170 K N -0.773 119.738 120.400 0.185 0.000 2.097 170 K HA -0.044 4.518 4.320 0.402 0.000 0.205 170 K C 2.342 179.000 176.600 0.097 0.000 1.050 170 K CA 2.335 58.703 56.287 0.135 0.000 0.938 170 K CB -1.425 31.134 32.500 0.098 0.000 0.718 170 K HN 0.749 nan 8.250 nan 0.000 0.442 171 K N 0.947 121.387 120.400 0.067 0.000 2.097 171 K HA 0.149 4.710 4.320 0.402 0.000 0.205 171 K C 2.156 178.755 176.600 -0.001 0.000 1.050 171 K CA 1.349 57.650 56.287 0.024 0.000 0.938 171 K CB -0.669 31.831 32.500 0.001 0.000 0.718 171 K HN 0.531 nan 8.250 nan 0.000 0.442 172 I N -1.013 119.549 120.570 -0.013 0.000 2.567 172 I HA -0.017 4.394 4.170 0.402 0.000 0.257 172 I C 1.670 177.774 176.117 -0.021 0.000 1.184 172 I CA 1.362 62.594 61.300 -0.113 0.000 1.451 172 I CB -1.408 36.387 38.000 -0.343 0.000 1.089 172 I HN 0.682 nan 8.210 nan 0.000 0.441 173 Y N 0.000 120.357 120.300 0.095 0.000 2.660 173 Y HA 0.000 4.791 4.550 0.402 0.000 0.201 173 Y CA 0.000 58.176 58.100 0.127 0.000 1.940 173 Y CB 0.000 38.501 38.460 0.068 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758