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 2zdc_1_B DATA FIRST_RESID 10 DATA SEQUENCE ILSHQSIKNL LGKVILNYSE ENVRENGYDL RIcGDKYYEL VQGAELPEKK DATA SEQUENCE ATLREIEFKE RAILSANHTY LFEScEEFNM PADLAVLITL KSTLARNGFL DATA SEQUENCE APPTVIDAGY KGKVNVAITA VYNSSLKKGM ATHHLIFLKL DKP 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.163 176.117 0.077 0.000 1.063 10 I CA 0.000 61.340 61.300 0.067 0.000 1.566 10 I CB 0.000 38.035 38.000 0.059 0.000 1.214 11 L N 2.946 124.236 121.223 0.113 0.000 2.426 11 L HA 0.396 4.737 4.340 0.001 0.000 0.271 11 L C 0.926 177.841 176.870 0.075 0.000 1.169 11 L CA -0.135 54.746 54.840 0.070 0.000 0.836 11 L CB 1.250 43.318 42.059 0.015 0.000 1.112 11 L HN 0.871 nan 8.230 nan 0.000 0.465 12 S N 0.596 116.327 115.700 0.052 0.000 2.707 12 S HA 0.106 4.577 4.470 0.001 0.000 0.276 12 S C 1.129 175.786 174.600 0.095 0.000 1.179 12 S CA -0.568 57.682 58.200 0.083 0.000 0.992 12 S CB 0.973 64.218 63.200 0.075 0.000 1.030 12 S HN 0.717 nan 8.310 nan 0.000 0.554 13 H N 1.633 120.728 119.070 0.041 0.000 2.289 13 H HA -0.176 4.380 4.556 0.001 0.000 0.294 13 H C 2.226 177.559 175.328 0.009 0.000 1.095 13 H CA 2.845 58.918 56.048 0.042 0.000 1.256 13 H CB -0.442 29.347 29.762 0.045 0.000 1.359 13 H HN 0.854 nan 8.280 nan 0.000 0.487 14 Q N 0.051 120.012 119.800 0.268 0.000 2.124 14 Q HA -0.082 4.259 4.340 0.001 0.000 0.202 14 Q C 2.375 178.386 176.000 0.018 0.000 0.977 14 Q CA 1.675 57.572 55.803 0.158 0.000 0.850 14 Q CB -0.618 28.177 28.738 0.095 0.000 0.901 14 Q HN 0.313 nan 8.270 nan 0.000 0.429 15 S N 1.134 116.827 115.700 -0.012 0.000 2.399 15 S HA -0.031 4.440 4.470 0.001 0.000 0.231 15 S C 1.962 176.459 174.600 -0.172 0.000 1.022 15 S CA 0.962 59.117 58.200 -0.076 0.000 0.983 15 S CB -0.070 63.093 63.200 -0.062 0.000 0.803 15 S HN 0.305 nan 8.310 nan 0.000 0.480 16 I N 1.758 122.211 120.570 -0.197 0.000 2.500 16 I HA -0.030 4.141 4.170 0.001 0.000 0.252 16 I C 2.010 177.964 176.117 -0.271 0.000 1.142 16 I CA 1.057 62.170 61.300 -0.311 0.000 1.451 16 I CB -1.058 36.810 38.000 -0.220 0.000 1.093 16 I HN 0.274 nan 8.210 nan 0.000 0.430 17 K N 0.859 121.138 120.400 -0.201 0.000 2.097 17 K HA -0.200 4.120 4.320 0.001 0.000 0.206 17 K C 1.733 178.218 176.600 -0.192 0.000 1.049 17 K CA 1.490 57.672 56.287 -0.175 0.000 0.933 17 K CB -0.269 32.193 32.500 -0.063 0.000 0.717 17 K HN 0.164 nan 8.250 nan 0.000 0.442 18 N N 1.042 119.647 118.700 -0.158 0.000 2.573 18 N HA -0.063 4.678 4.740 0.001 0.000 0.187 18 N C 1.155 176.555 175.510 -0.183 0.000 1.107 18 N CA 0.531 53.495 53.050 -0.143 0.000 0.918 18 N CB 0.082 38.507 38.487 -0.102 0.000 0.966 18 N HN 0.134 nan 8.380 nan 0.000 0.448 19 L N -0.439 120.633 121.223 -0.251 0.000 2.477 19 L HA 0.185 4.525 4.340 0.001 0.000 0.220 19 L C 0.290 176.975 176.870 -0.308 0.000 1.106 19 L CA -0.088 54.593 54.840 -0.265 0.000 0.851 19 L CB -0.087 41.760 42.059 -0.353 0.000 0.994 19 L HN 0.083 nan 8.230 nan 0.000 0.462 20 L N 0.640 121.608 121.223 -0.426 0.000 2.455 20 L HA 0.150 4.491 4.340 0.001 0.000 0.272 20 L C 1.355 177.943 176.870 -0.470 0.000 1.174 20 L CA 0.757 55.163 54.840 -0.723 0.000 0.869 20 L CB 0.219 41.573 42.059 -1.175 0.000 1.130 20 L HN 0.358 nan 8.230 nan 0.000 0.474 21 G N 2.527 111.176 108.800 -0.252 0.000 2.234 21 G HA2 -0.291 3.670 3.960 0.001 0.000 0.235 21 G HA3 -0.291 3.670 3.960 0.001 0.000 0.235 21 G C 0.839 175.727 174.900 -0.019 0.000 0.997 21 G CA 0.532 45.640 45.100 0.014 0.000 0.623 21 G HN 0.780 nan 8.290 nan 0.000 0.514 22 K N -1.255 119.102 120.400 -0.073 0.000 2.494 22 K HA 0.551 4.872 4.320 0.001 0.000 0.201 22 K C 1.924 178.500 176.600 -0.041 0.000 1.338 22 K CA 0.745 57.004 56.287 -0.047 0.000 0.935 22 K CB -0.042 32.429 32.500 -0.048 0.000 1.514 22 K HN 0.272 nan 8.250 nan 0.000 0.490 23 V N 1.879 121.755 119.914 -0.063 0.000 2.599 23 V HA 0.218 4.339 4.120 0.001 0.000 0.245 23 V C 0.997 177.078 176.094 -0.021 0.000 1.046 23 V CA 0.553 62.850 62.300 -0.005 0.000 1.065 23 V CB -0.013 31.809 31.823 -0.001 0.000 0.703 23 V HN 0.231 nan 8.190 nan 0.000 0.464 24 I N 1.528 122.008 120.570 -0.150 0.000 2.390 24 I HA 0.359 4.530 4.170 0.001 0.000 0.283 24 I C -0.747 175.260 176.117 -0.183 0.000 1.016 24 I CA -0.062 61.053 61.300 -0.308 0.000 1.151 24 I CB 1.211 38.947 38.000 -0.439 0.000 1.293 24 I HN 0.066 nan 8.210 nan 0.000 0.458 25 L N 5.146 126.261 121.223 -0.180 0.000 2.358 25 L HA 0.472 4.812 4.340 0.001 0.000 0.268 25 L C 0.827 177.671 176.870 -0.043 0.000 1.032 25 L CA -0.874 53.956 54.840 -0.016 0.000 0.805 25 L CB 0.670 42.703 42.059 -0.044 0.000 1.253 25 L HN 0.644 nan 8.230 nan 0.000 0.452 26 N N 0.704 119.374 118.700 -0.050 0.000 2.714 26 N HA -0.251 4.490 4.740 0.001 0.000 0.253 26 N C -0.843 174.610 175.510 -0.095 0.000 1.024 26 N CA 0.806 53.780 53.050 -0.127 0.000 0.726 26 N CB -1.011 37.432 38.487 -0.074 0.000 0.908 26 N HN 0.572 nan 8.380 nan 0.000 0.542 27 Y N -1.865 118.407 120.300 -0.047 0.000 2.496 27 Y HA 0.775 5.325 4.550 0.001 0.000 0.325 27 Y C 0.671 176.635 175.900 0.106 0.000 1.271 27 Y CA -0.976 57.145 58.100 0.035 0.000 1.368 27 Y CB 0.624 39.040 38.460 -0.074 0.000 1.415 27 Y HN 0.103 nan 8.280 nan 0.000 0.527 28 S N -0.297 115.663 115.700 0.432 0.000 2.672 28 S HA 0.318 4.788 4.470 0.001 0.000 0.291 28 S C -0.137 174.700 174.600 0.395 0.000 1.145 28 S CA -0.676 57.681 58.200 0.261 0.000 1.013 28 S CB 1.133 64.418 63.200 0.141 0.000 1.017 28 S HN 0.741 nan 8.310 nan 0.000 0.487 29 E N 2.749 123.149 120.200 0.333 0.000 2.085 29 E HA -0.196 4.155 4.350 0.001 0.000 0.194 29 E C 1.759 178.460 176.600 0.169 0.000 0.994 29 E CA 1.950 58.505 56.400 0.258 0.000 0.801 29 E CB -0.057 29.765 29.700 0.202 0.000 0.743 29 E HN 0.920 nan 8.360 nan 0.000 0.453 30 E N 0.495 120.769 120.200 0.122 0.000 2.265 30 E HA -0.165 4.186 4.350 0.001 0.000 0.196 30 E C 1.068 177.691 176.600 0.037 0.000 0.996 30 E CA 1.056 57.504 56.400 0.079 0.000 0.832 30 E CB -0.232 29.496 29.700 0.046 0.000 0.756 30 E HN 0.133 nan 8.360 nan 0.000 0.491 31 N N 0.624 119.327 118.700 0.004 0.000 2.521 31 N HA 0.015 4.755 4.740 0.001 0.000 0.188 31 N C -0.620 174.767 175.510 -0.206 0.000 1.146 31 N CA 0.248 53.181 53.050 -0.195 0.000 0.893 31 N CB 0.453 38.674 38.487 -0.442 0.000 0.975 31 N HN 0.006 nan 8.380 nan 0.000 0.451 32 V N 2.659 122.581 119.914 0.013 0.000 2.427 32 V HA 0.175 4.296 4.120 0.001 0.000 0.268 32 V C 0.544 176.620 176.094 -0.031 0.000 1.046 32 V CA -0.319 61.975 62.300 -0.010 0.000 0.970 32 V CB 0.584 32.274 31.823 -0.221 0.000 1.001 32 V HN 0.141 nan 8.190 nan 0.000 0.476 33 R N 3.496 124.038 120.500 0.069 0.000 2.730 33 R HA 0.411 4.751 4.340 0.001 0.000 0.228 33 R C 1.229 177.708 176.300 0.298 0.000 1.312 33 R CA -0.880 55.338 56.100 0.197 0.000 1.093 33 R CB 0.211 30.642 30.300 0.218 0.000 1.583 33 R HN 0.565 nan 8.270 nan 0.000 0.535 34 E N 1.328 121.690 120.200 0.270 0.000 2.130 34 E HA -0.179 4.171 4.350 0.001 0.000 0.196 34 E C 0.387 177.113 176.600 0.210 0.000 0.998 34 E CA 1.790 58.327 56.400 0.229 0.000 0.806 34 E CB -0.065 29.723 29.700 0.147 0.000 0.738 34 E HN 0.626 nan 8.360 nan 0.000 0.459 35 N N -1.323 117.497 118.700 0.201 0.000 2.527 35 N HA 0.244 4.985 4.740 0.001 0.000 0.279 35 N C -0.057 175.530 175.510 0.128 0.000 1.571 35 N CA 0.301 53.440 53.050 0.149 0.000 0.858 35 N CB 0.860 39.412 38.487 0.108 0.000 1.422 35 N HN 0.130 nan 8.380 nan 0.000 0.491 36 G N -0.048 108.865 108.800 0.190 0.000 2.441 36 G HA2 0.365 4.326 3.960 0.001 0.000 0.294 36 G HA3 0.365 4.326 3.960 0.001 0.000 0.294 36 G C -2.709 172.398 174.900 0.346 0.000 1.393 36 G CA -0.711 44.512 45.100 0.205 0.000 0.796 36 G HN 0.130 nan 8.290 nan 0.000 0.494 37 Y N 0.747 121.229 120.300 0.303 0.000 2.409 37 Y HA 0.607 5.158 4.550 0.001 0.000 0.343 37 Y C -1.138 174.928 175.900 0.277 0.000 0.973 37 Y CA -0.984 57.290 58.100 0.291 0.000 1.064 37 Y CB 2.243 40.941 38.460 0.397 0.000 1.207 37 Y HN 0.355 nan 8.280 nan 0.000 0.452 38 D N 6.405 126.501 120.400 -0.507 0.000 2.380 38 D HA 0.166 4.806 4.640 0.001 0.000 0.230 38 D C -0.349 175.771 176.300 -0.300 0.000 1.154 38 D CA 0.002 53.850 54.000 -0.253 0.000 0.859 38 D CB 1.018 41.697 40.800 -0.202 0.000 1.045 38 D HN 0.685 nan 8.370 nan 0.000 0.495 39 L N 2.787 124.077 121.223 0.112 0.000 2.456 39 L HA 0.254 4.595 4.340 0.001 0.000 0.272 39 L C -0.013 176.957 176.870 0.166 0.000 1.189 39 L CA -0.095 54.920 54.840 0.292 0.000 0.846 39 L CB 0.429 42.700 42.059 0.353 0.000 1.111 39 L HN 0.206 nan 8.230 nan 0.000 0.475 40 R N 5.167 125.771 120.500 0.173 0.000 2.778 40 R HA 0.559 4.899 4.340 0.001 0.000 0.277 40 R C -0.759 175.609 176.300 0.113 0.000 0.977 40 R CA -0.866 55.289 56.100 0.092 0.000 0.950 40 R CB 1.821 32.156 30.300 0.058 0.000 1.165 40 R HN 0.699 nan 8.270 nan 0.000 0.474 41 I N -1.417 119.189 120.570 0.061 0.000 2.385 41 I HA 0.564 4.735 4.170 0.001 0.000 0.294 41 I C -0.399 175.816 176.117 0.164 0.000 0.988 41 I CA -0.488 60.888 61.300 0.128 0.000 1.265 41 I CB 1.107 39.073 38.000 -0.058 0.000 1.388 41 I HN 0.503 nan 8.210 nan 0.000 0.480 42 c N 3.046 121.797 118.600 0.252 0.000 3.236 42 c HA 0.999 5.569 4.570 0.001 0.000 0.376 42 c C 0.361 174.602 174.090 0.252 0.000 2.349 42 c CA 0.094 56.489 56.329 0.110 0.000 1.235 42 c CB 0.974 43.510 42.510 0.044 0.000 2.754 42 c HN 1.407 nan 8.230 nan 0.000 0.443 43 G N 0.708 109.580 108.800 0.120 0.000 2.587 43 G HA2 0.022 3.982 3.960 0.001 0.000 0.686 43 G HA3 0.022 3.982 3.960 0.001 0.000 0.686 43 G C -0.411 174.600 174.900 0.185 0.000 1.236 43 G CA 0.120 45.338 45.100 0.197 0.000 0.820 43 G HN 0.720 nan 8.290 nan 0.000 0.645 44 D N 0.460 120.955 120.400 0.158 0.000 2.178 44 D HA -0.005 4.636 4.640 0.001 0.000 0.202 44 D C 1.135 177.559 176.300 0.207 0.000 0.974 44 D CA 1.549 55.629 54.000 0.134 0.000 0.841 44 D CB 0.193 41.048 40.800 0.093 0.000 0.953 44 D HN 0.552 nan 8.370 nan 0.000 0.478 45 K N -0.894 119.641 120.400 0.224 0.000 2.522 45 K HA 0.390 4.710 4.320 0.001 0.000 0.275 45 K C -1.069 175.566 176.600 0.059 0.000 1.006 45 K CA -0.881 55.475 56.287 0.116 0.000 0.890 45 K CB 2.439 34.838 32.500 -0.168 0.000 1.475 45 K HN -0.048 nan 8.250 nan 0.000 0.441 46 Y N -1.764 118.300 120.300 -0.393 0.000 2.662 46 Y HA 0.690 5.240 4.550 0.001 0.000 0.335 46 Y C -1.368 174.060 175.900 -0.786 0.000 1.066 46 Y CA -1.247 56.537 58.100 -0.527 0.000 1.116 46 Y CB 1.064 39.110 38.460 -0.690 0.000 1.308 46 Y HN 0.440 nan 8.280 nan 0.000 0.502 47 Y N 0.179 120.349 120.300 -0.216 0.000 2.425 47 Y HA 0.379 4.929 4.550 0.001 0.000 0.344 47 Y C -0.576 175.211 175.900 -0.190 0.000 0.969 47 Y CA -1.170 56.792 58.100 -0.229 0.000 1.052 47 Y CB 2.244 40.620 38.460 -0.140 0.000 1.215 47 Y HN 0.697 nan 8.280 nan 0.000 0.451 48 E N 2.905 123.037 120.200 -0.114 0.000 2.151 48 E HA 0.448 4.799 4.350 0.001 0.000 0.275 48 E C -1.631 174.840 176.600 -0.215 0.000 0.936 48 E CA -0.882 55.311 56.400 -0.345 0.000 0.777 48 E CB 0.933 30.462 29.700 -0.285 0.000 1.108 48 E HN 0.571 nan 8.360 nan 0.000 0.401 49 L N 4.978 126.052 121.223 -0.249 0.000 2.360 49 L HA 0.069 4.409 4.340 0.001 0.000 0.276 49 L C 0.978 177.810 176.870 -0.064 0.000 1.121 49 L CA 0.316 55.083 54.840 -0.121 0.000 0.845 49 L CB 1.398 43.391 42.059 -0.111 0.000 1.143 49 L HN 0.640 nan 8.230 nan 0.000 0.452 50 V N -0.061 119.833 119.914 -0.033 0.000 3.570 50 V HA 0.280 4.400 4.120 0.001 0.000 0.257 50 V C 0.329 176.418 176.094 -0.009 0.000 1.272 50 V CA -0.088 62.217 62.300 0.009 0.000 1.079 50 V CB -0.075 31.750 31.823 0.003 0.000 0.829 50 V HN 0.774 nan 8.190 nan 0.000 0.454 51 Q N 0.750 120.533 119.800 -0.028 0.000 2.323 51 Q HA 0.607 4.947 4.340 0.001 0.000 0.271 51 Q C 0.206 176.182 176.000 -0.040 0.000 1.048 51 Q CA -0.264 55.520 55.803 -0.031 0.000 0.792 51 Q CB 2.200 30.924 28.738 -0.023 0.000 1.280 51 Q HN 0.532 nan 8.270 nan 0.000 0.441 52 G N 1.459 110.233 108.800 -0.043 0.000 2.630 52 G HA2 0.366 4.326 3.960 0.001 0.000 0.236 52 G HA3 0.366 4.326 3.960 0.001 0.000 0.236 52 G C -0.421 174.457 174.900 -0.036 0.000 1.248 52 G CA 0.237 45.311 45.100 -0.043 0.000 0.844 52 G HN 0.687 nan 8.290 nan 0.000 0.588 53 A N 0.411 123.210 122.820 -0.035 0.000 2.279 53 A HA 0.675 4.996 4.320 0.001 0.000 0.303 53 A C 0.172 177.741 177.584 -0.026 0.000 1.108 53 A CA -0.582 51.436 52.037 -0.030 0.000 0.830 53 A CB 0.940 19.922 19.000 -0.031 0.000 1.106 53 A HN 0.634 nan 8.150 nan 0.000 0.493 54 E N 1.227 121.413 120.200 -0.023 0.000 3.303 54 E HA 0.257 4.607 4.350 0.001 0.000 0.215 54 E C -1.229 175.360 176.600 -0.018 0.000 1.181 54 E CA -0.504 55.884 56.400 -0.020 0.000 0.998 54 E CB 0.597 30.286 29.700 -0.018 0.000 1.312 54 E HN 0.454 nan 8.360 nan 0.000 0.412 55 L N 2.726 123.938 121.223 -0.018 0.000 2.483 55 L HA 0.062 4.403 4.340 0.001 0.000 0.276 55 L C -0.681 176.180 176.870 -0.014 0.000 1.213 55 L CA -0.868 53.962 54.840 -0.017 0.000 0.843 55 L CB -0.060 41.989 42.059 -0.017 0.000 1.107 55 L HN 0.334 nan 8.230 nan 0.000 0.487 56 P HA 0.008 nan 4.420 nan 0.000 0.234 56 P C 0.753 178.045 177.300 -0.014 0.000 1.175 56 P CA 0.421 63.513 63.100 -0.013 0.000 0.801 56 P CB 0.567 32.260 31.700 -0.011 0.000 0.891 57 E N 1.073 121.265 120.200 -0.013 0.000 2.070 57 E HA -0.130 4.220 4.350 0.001 0.000 0.197 57 E C 1.173 177.764 176.600 -0.016 0.000 1.004 57 E CA 1.229 57.621 56.400 -0.013 0.000 0.805 57 E CB -0.348 29.345 29.700 -0.012 0.000 0.744 57 E HN 0.272 nan 8.360 nan 0.000 0.451 58 K N 1.061 121.450 120.400 -0.017 0.000 2.394 58 K HA 0.125 4.445 4.320 0.001 0.000 0.260 58 K C -0.716 175.870 176.600 -0.024 0.000 0.967 58 K CA -0.706 55.569 56.287 -0.020 0.000 0.855 58 K CB 0.641 33.130 32.500 -0.019 0.000 1.101 58 K HN -0.243 nan 8.250 nan 0.000 0.433 59 K N 1.466 121.849 120.400 -0.028 0.000 2.149 59 K HA 0.239 4.559 4.320 0.001 0.000 0.245 59 K C 0.076 176.653 176.600 -0.038 0.000 1.024 59 K CA -0.338 55.928 56.287 -0.035 0.000 0.899 59 K CB 0.693 33.168 32.500 -0.041 0.000 1.038 59 K HN 0.741 nan 8.250 nan 0.000 0.496 60 A N 0.917 123.711 122.820 -0.043 0.000 2.386 60 A HA 0.208 4.528 4.320 0.001 0.000 0.248 60 A C -0.141 177.414 177.584 -0.048 0.000 1.082 60 A CA -0.018 51.992 52.037 -0.045 0.000 0.789 60 A CB -0.118 18.853 19.000 -0.049 0.000 1.025 60 A HN 0.530 nan 8.150 nan 0.000 0.490 61 T N 3.006 117.534 114.554 -0.042 0.000 2.761 61 T HA 0.448 4.799 4.350 0.001 0.000 0.296 61 T C -0.008 174.669 174.700 -0.038 0.000 0.934 61 T CA 0.234 62.312 62.100 -0.037 0.000 1.091 61 T CB -0.260 68.592 68.868 -0.027 0.000 0.896 61 T HN 0.394 nan 8.240 nan 0.000 0.515 62 L N 3.400 124.601 121.223 -0.037 0.000 2.334 62 L HA 0.607 4.948 4.340 0.001 0.000 0.275 62 L C 0.585 177.472 176.870 0.028 0.000 1.036 62 L CA -1.012 53.821 54.840 -0.012 0.000 0.807 62 L CB 1.317 43.354 42.059 -0.038 0.000 1.231 62 L HN 0.418 nan 8.230 nan 0.000 0.438 63 R N 2.251 122.767 120.500 0.027 0.000 2.343 63 R HA 0.272 4.612 4.340 0.001 0.000 0.320 63 R C -0.648 175.646 176.300 -0.010 0.000 0.956 63 R CA -0.544 55.553 56.100 -0.004 0.000 0.836 63 R CB 1.433 31.699 30.300 -0.056 0.000 1.151 63 R HN 0.675 nan 8.270 nan 0.000 0.450 64 E N 5.179 125.374 120.200 -0.008 0.000 2.289 64 E HA 0.228 4.579 4.350 0.001 0.000 0.278 64 E C -0.867 175.535 176.600 -0.330 0.000 1.032 64 E CA -0.344 55.943 56.400 -0.188 0.000 0.854 64 E CB 0.773 30.470 29.700 -0.005 0.000 1.046 64 E HN 0.498 nan 8.360 nan 0.000 0.409 65 I N 3.593 123.807 120.570 -0.594 0.000 2.498 65 I HA 0.173 4.343 4.170 0.001 0.000 0.290 65 I C -0.051 175.838 176.117 -0.380 0.000 1.032 65 I CA -0.867 60.109 61.300 -0.539 0.000 1.073 65 I CB 1.898 39.359 38.000 -0.899 0.000 1.251 65 I HN 0.572 nan 8.210 nan 0.000 0.426 66 E N 6.338 126.466 120.200 -0.119 0.000 2.417 66 E HA 0.012 4.362 4.350 0.001 0.000 0.261 66 E C -1.270 175.493 176.600 0.273 0.000 1.000 66 E CA 0.036 56.468 56.400 0.053 0.000 0.919 66 E CB 0.688 30.423 29.700 0.059 0.000 0.955 66 E HN 0.532 nan 8.360 nan 0.000 0.455 67 F N 6.542 126.589 119.950 0.161 0.000 2.309 67 F HA 0.171 4.699 4.527 0.001 0.000 0.366 67 F C 0.789 176.662 175.800 0.122 0.000 1.104 67 F CA -1.056 57.098 58.000 0.256 0.000 1.179 67 F CB 0.447 39.621 39.000 0.291 0.000 1.437 67 F HN 0.485 nan 8.300 nan 0.000 0.528 68 K N 2.244 122.852 120.400 0.346 0.000 2.143 68 K HA 0.034 4.354 4.320 0.001 0.000 0.209 68 K C 1.176 177.770 176.600 -0.010 0.000 1.042 68 K CA 0.657 57.011 56.287 0.112 0.000 1.000 68 K CB 0.022 32.587 32.500 0.109 0.000 1.134 68 K HN 0.511 nan 8.250 nan 0.000 0.456 69 E N 0.347 120.571 120.200 0.039 0.000 2.413 69 E HA 0.125 4.475 4.350 0.001 0.000 0.203 69 E C 0.144 176.769 176.600 0.042 0.000 0.957 69 E CA 0.220 56.606 56.400 -0.022 0.000 0.950 69 E CB 1.021 30.715 29.700 -0.011 0.000 0.957 69 E HN 0.177 nan 8.360 nan 0.000 0.497 70 R N -0.454 120.144 120.500 0.163 0.000 2.698 70 R HA 0.639 4.979 4.340 0.001 0.000 0.275 70 R C -1.222 175.200 176.300 0.203 0.000 1.001 70 R CA -0.574 55.634 56.100 0.179 0.000 0.896 70 R CB 2.305 32.650 30.300 0.074 0.000 1.218 70 R HN -0.092 nan 8.270 nan 0.000 0.462 71 A N 3.747 126.564 122.820 -0.005 0.000 2.256 71 A HA 0.485 4.806 4.320 0.001 0.000 0.317 71 A C -0.185 177.251 177.584 -0.245 0.000 1.318 71 A CA -0.577 51.181 52.037 -0.466 0.000 0.894 71 A CB 0.256 18.595 19.000 -1.102 0.000 1.165 71 A HN 0.622 nan 8.150 nan 0.000 0.525 72 I N 3.262 123.791 120.570 -0.068 0.000 2.352 72 I HA 0.226 4.397 4.170 0.001 0.000 0.290 72 I C -0.850 175.206 176.117 -0.101 0.000 1.036 72 I CA -0.283 61.003 61.300 -0.023 0.000 1.336 72 I CB 1.079 39.111 38.000 0.053 0.000 1.407 72 I HN 0.450 nan 8.210 nan 0.000 0.497 73 L N 5.738 126.871 121.223 -0.150 0.000 2.334 73 L HA 0.444 4.785 4.340 0.001 0.000 0.276 73 L C 0.057 176.961 176.870 0.055 0.000 1.014 73 L CA -0.087 54.584 54.840 -0.281 0.000 0.815 73 L CB 1.855 43.693 42.059 -0.368 0.000 1.268 73 L HN 0.451 nan 8.230 nan 0.000 0.428 74 S N 0.880 116.717 115.700 0.228 0.000 2.578 74 S HA 0.754 5.224 4.470 0.001 0.000 0.283 74 S C 0.115 174.890 174.600 0.292 0.000 1.195 74 S CA -0.726 57.578 58.200 0.173 0.000 1.050 74 S CB 1.581 64.760 63.200 -0.035 0.000 1.012 74 S HN 0.777 nan 8.310 nan 0.000 0.511 75 A N 2.165 125.106 122.820 0.201 0.000 2.507 75 A HA 0.308 4.629 4.320 0.001 0.000 0.235 75 A C 0.677 178.392 177.584 0.219 0.000 1.070 75 A CA -0.108 52.011 52.037 0.137 0.000 0.768 75 A CB -0.765 18.254 19.000 0.032 0.000 1.011 75 A HN 1.054 nan 8.150 nan 0.000 0.502 76 N N -0.662 118.083 118.700 0.074 0.000 2.725 76 N HA -0.192 4.548 4.740 0.001 0.000 0.249 76 N C -0.788 174.638 175.510 -0.141 0.000 1.103 76 N CA 1.493 54.526 53.050 -0.028 0.000 0.707 76 N CB -1.640 36.796 38.487 -0.086 0.000 1.043 76 N HN 0.839 nan 8.380 nan 0.000 0.553 77 H N -1.420 117.692 119.070 0.070 0.000 2.690 77 H HA 0.535 5.092 4.556 0.001 0.000 0.368 77 H C -0.365 174.971 175.328 0.013 0.000 1.150 77 H CA -0.355 55.688 56.048 -0.008 0.000 1.174 77 H CB 1.540 31.273 29.762 -0.049 0.000 1.684 77 H HN -0.086 nan 8.280 nan 0.000 0.538 78 T N 2.552 117.074 114.554 -0.054 0.000 2.829 78 T HA 0.394 4.744 4.350 0.001 0.000 0.282 78 T C -0.951 173.622 174.700 -0.211 0.000 0.990 78 T CA -0.507 61.600 62.100 0.011 0.000 1.028 78 T CB 0.303 69.173 68.868 0.004 0.000 0.951 78 T HN 0.326 nan 8.240 nan 0.000 0.460 79 Y N 1.388 121.746 120.300 0.097 0.000 2.446 79 Y HA 0.582 5.132 4.550 0.001 0.000 0.345 79 Y C -0.176 175.650 175.900 -0.123 0.000 0.984 79 Y CA -1.246 56.827 58.100 -0.045 0.000 1.058 79 Y CB 1.439 39.827 38.460 -0.121 0.000 1.220 79 Y HN 0.342 nan 8.280 nan 0.000 0.455 80 L N 3.905 125.091 121.223 -0.062 0.000 2.296 80 L HA 0.535 4.875 4.340 0.001 0.000 0.286 80 L C -1.306 175.496 176.870 -0.114 0.000 1.023 80 L CA -0.487 54.359 54.840 0.010 0.000 0.812 80 L CB 0.838 42.947 42.059 0.084 0.000 1.223 80 L HN 0.480 nan 8.230 nan 0.000 0.421 81 F N 0.983 121.074 119.950 0.236 0.000 2.508 81 F HA 0.348 4.876 4.527 0.001 0.000 0.325 81 F C 0.432 176.363 175.800 0.218 0.000 1.090 81 F CA -0.723 57.410 58.000 0.220 0.000 0.945 81 F CB 1.852 40.943 39.000 0.152 0.000 1.156 81 F HN 0.428 nan 8.300 nan 0.000 0.463 82 E N 2.063 122.530 120.200 0.445 0.000 2.259 82 E HA 0.303 4.654 4.350 0.001 0.000 0.281 82 E C -0.520 176.264 176.600 0.307 0.000 1.027 82 E CA -0.451 56.147 56.400 0.330 0.000 0.838 82 E CB 1.188 31.073 29.700 0.309 0.000 1.066 82 E HN 0.691 nan 8.360 nan 0.000 0.401 83 S N 3.133 118.987 115.700 0.258 0.000 2.585 83 S HA 0.033 4.503 4.470 0.001 0.000 0.273 83 S C 1.110 175.828 174.600 0.196 0.000 1.339 83 S CA -0.820 57.525 58.200 0.242 0.000 1.028 83 S CB 1.330 64.706 63.200 0.293 0.000 0.906 83 S HN 0.740 nan 8.310 nan 0.000 0.528 84 c N 1.586 120.283 118.600 0.162 0.000 2.453 84 c HA 0.048 4.619 4.570 0.001 0.000 0.277 84 c C 1.134 175.263 174.090 0.065 0.000 1.262 84 c CA 0.771 57.160 56.329 0.100 0.000 1.718 84 c CB -1.399 41.159 42.510 0.081 0.000 2.031 84 c HN 0.953 nan 8.230 nan 0.000 0.480 85 E N 1.312 121.553 120.200 0.069 0.000 2.384 85 E HA 0.190 4.541 4.350 0.001 0.000 0.266 85 E C -0.086 176.383 176.600 -0.219 0.000 1.012 85 E CA 0.431 56.754 56.400 -0.128 0.000 0.901 85 E CB 0.253 29.810 29.700 -0.239 0.000 0.967 85 E HN 0.489 nan 8.360 nan 0.000 0.435 86 E N 2.445 122.463 120.200 -0.304 0.000 2.179 86 E HA 0.358 4.708 4.350 0.001 0.000 0.275 86 E C -1.102 175.272 176.600 -0.376 0.000 0.945 86 E CA -0.587 55.717 56.400 -0.161 0.000 0.792 86 E CB 0.655 30.325 29.700 -0.051 0.000 1.125 86 E HN 0.290 nan 8.360 nan 0.000 0.397 87 F N 2.554 122.579 119.950 0.124 0.000 2.507 87 F HA 0.378 4.906 4.527 0.001 0.000 0.327 87 F C 0.446 176.295 175.800 0.081 0.000 1.068 87 F CA -0.903 57.175 58.000 0.130 0.000 0.965 87 F CB 1.494 40.626 39.000 0.220 0.000 1.192 87 F HN 0.364 nan 8.300 nan 0.000 0.476 88 N N 2.448 121.291 118.700 0.239 0.000 2.707 88 N HA 0.200 4.941 4.740 0.001 0.000 0.249 88 N C -1.466 174.135 175.510 0.152 0.000 1.299 88 N CA -0.390 52.736 53.050 0.126 0.000 0.769 88 N CB 0.294 38.811 38.487 0.051 0.000 1.236 88 N HN 0.341 nan 8.380 nan 0.000 0.524 89 M N 1.905 121.622 119.600 0.195 0.000 2.219 89 M HA 0.341 4.822 4.480 0.001 0.000 0.353 89 M C -1.871 174.493 176.300 0.107 0.000 1.304 89 M CA -1.943 53.462 55.300 0.176 0.000 1.115 89 M CB -0.236 32.480 32.600 0.194 0.000 1.664 89 M HN 0.275 nan 8.290 nan 0.000 0.459 90 P HA 0.214 nan 4.420 nan 0.000 0.277 90 P C 0.070 177.403 177.300 0.055 0.000 1.276 90 P CA -0.200 62.934 63.100 0.057 0.000 0.788 90 P CB 0.502 32.229 31.700 0.045 0.000 1.114 91 A N 0.564 123.408 122.820 0.039 0.000 2.208 91 A HA -0.035 4.286 4.320 0.001 0.000 0.209 91 A C 0.790 178.394 177.584 0.033 0.000 1.161 91 A CA 1.112 53.169 52.037 0.034 0.000 0.782 91 A CB -0.871 18.144 19.000 0.024 0.000 0.816 91 A HN 0.617 nan 8.150 nan 0.000 0.477 92 D N -1.403 119.019 120.400 0.036 0.000 2.696 92 D HA 0.373 5.014 4.640 0.001 0.000 0.269 92 D C -0.550 175.778 176.300 0.047 0.000 1.319 92 D CA -0.161 53.859 54.000 0.034 0.000 0.826 92 D CB 0.054 40.869 40.800 0.025 0.000 1.086 92 D HN 0.138 nan 8.370 nan 0.000 0.481 93 L N 0.810 122.070 121.223 0.063 0.000 2.493 93 L HA 0.743 5.083 4.340 0.001 0.000 0.265 93 L C -1.565 175.359 176.870 0.090 0.000 0.954 93 L CA -0.544 54.352 54.840 0.094 0.000 0.844 93 L CB 2.104 44.239 42.059 0.126 0.000 1.302 93 L HN 0.167 nan 8.230 nan 0.000 0.405 94 A N 3.487 126.349 122.820 0.069 0.000 2.469 94 A HA 0.942 5.263 4.320 0.001 0.000 0.299 94 A C -1.669 175.874 177.584 -0.068 0.000 1.098 94 A CA -0.611 51.426 52.037 0.001 0.000 0.737 94 A CB 2.060 21.049 19.000 -0.019 0.000 1.312 94 A HN 0.415 nan 8.150 nan 0.000 0.414 95 V N 1.412 121.210 119.914 -0.194 0.000 2.588 95 V HA 0.445 4.566 4.120 0.001 0.000 0.304 95 V C -0.860 175.056 176.094 -0.298 0.000 1.042 95 V CA -0.494 61.582 62.300 -0.373 0.000 0.877 95 V CB 1.431 32.888 31.823 -0.609 0.000 0.996 95 V HN 0.832 nan 8.190 nan 0.000 0.425 96 L N 6.546 127.612 121.223 -0.262 0.000 2.265 96 L HA 0.572 4.913 4.340 0.001 0.000 0.288 96 L C -0.323 176.434 176.870 -0.189 0.000 1.058 96 L CA 0.342 55.073 54.840 -0.181 0.000 0.809 96 L CB 0.669 42.654 42.059 -0.123 0.000 1.179 96 L HN 0.530 nan 8.230 nan 0.000 0.429 97 I N 5.352 125.832 120.570 -0.150 0.000 2.312 97 I HA 0.299 4.469 4.170 0.001 0.000 0.291 97 I C 0.468 176.591 176.117 0.011 0.000 1.031 97 I CA -0.212 61.033 61.300 -0.092 0.000 1.293 97 I CB 0.985 38.911 38.000 -0.124 0.000 1.403 97 I HN 0.762 nan 8.210 nan 0.000 0.484 98 T N 4.127 118.718 114.554 0.061 0.000 2.926 98 T HA 0.611 4.962 4.350 0.001 0.000 0.289 98 T C -0.627 174.162 174.700 0.149 0.000 1.054 98 T CA -0.861 61.294 62.100 0.092 0.000 1.015 98 T CB 2.001 70.907 68.868 0.063 0.000 1.167 98 T HN 0.266 nan 8.240 nan 0.000 0.526 99 L N 1.143 122.412 121.223 0.077 0.000 2.334 99 L HA 0.506 4.846 4.340 0.001 0.000 0.277 99 L C 0.282 177.135 176.870 -0.028 0.000 1.075 99 L CA -0.359 54.450 54.840 -0.052 0.000 0.804 99 L CB 0.665 42.686 42.059 -0.063 0.000 1.174 99 L HN 0.703 nan 8.230 nan 0.000 0.438 100 K N 2.440 122.778 120.400 -0.104 0.000 2.448 100 K HA 0.055 4.375 4.320 0.001 0.000 0.278 100 K C 1.212 177.767 176.600 -0.075 0.000 1.009 100 K CA 0.174 56.401 56.287 -0.099 0.000 0.995 100 K CB 0.733 33.150 32.500 -0.139 0.000 0.917 100 K HN 0.773 nan 8.250 nan 0.000 0.481 101 S N 1.138 116.798 115.700 -0.067 0.000 2.383 101 S HA -0.184 4.287 4.470 0.001 0.000 0.229 101 S C 1.930 176.517 174.600 -0.021 0.000 1.030 101 S CA 1.850 60.032 58.200 -0.031 0.000 1.002 101 S CB -0.142 63.037 63.200 -0.034 0.000 0.829 101 S HN 0.813 nan 8.310 nan 0.000 0.467 102 T N 1.271 115.800 114.554 -0.042 0.000 2.788 102 T HA -0.032 4.318 4.350 0.001 0.000 0.268 102 T C 1.598 176.310 174.700 0.021 0.000 1.044 102 T CA 0.909 62.996 62.100 -0.022 0.000 1.139 102 T CB -0.281 68.558 68.868 -0.048 0.000 0.867 102 T HN 0.139 nan 8.240 nan 0.000 0.454 103 L N 0.770 121.990 121.223 -0.005 0.000 2.109 103 L HA 0.275 4.616 4.340 0.001 0.000 0.207 103 L C 2.820 179.814 176.870 0.207 0.000 1.086 103 L CA 1.508 56.396 54.840 0.080 0.000 0.760 103 L CB -0.902 41.087 42.059 -0.116 0.000 0.910 103 L HN 0.291 nan 8.230 nan 0.000 0.437 104 A N -0.472 122.405 122.820 0.094 0.000 1.877 104 A HA -0.191 4.129 4.320 0.001 0.000 0.216 104 A C 2.390 180.025 177.584 0.085 0.000 1.186 104 A CA 1.470 53.562 52.037 0.091 0.000 0.620 104 A CB -0.449 18.580 19.000 0.049 0.000 0.822 104 A HN 0.346 nan 8.150 nan 0.000 0.443 105 R N -0.248 120.290 120.500 0.063 0.000 2.235 105 R HA 0.021 4.361 4.340 0.001 0.000 0.213 105 R C 0.299 176.627 176.300 0.047 0.000 1.059 105 R CA 0.858 56.984 56.100 0.043 0.000 0.997 105 R CB -0.129 30.185 30.300 0.023 0.000 0.884 105 R HN 0.432 nan 8.270 nan 0.000 0.462 106 N N 0.101 118.858 118.700 0.095 0.000 2.320 106 N HA 0.058 4.799 4.740 0.001 0.000 0.237 106 N C 0.173 175.678 175.510 -0.008 0.000 1.129 106 N CA 0.500 53.599 53.050 0.082 0.000 0.854 106 N CB 1.498 40.090 38.487 0.175 0.000 1.083 106 N HN 0.310 nan 8.380 nan 0.000 0.504 107 G N 0.783 109.587 108.800 0.007 0.000 2.182 107 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 107 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 107 G C -0.436 174.281 174.900 -0.306 0.000 1.042 107 G CA -0.193 44.878 45.100 -0.047 0.000 0.775 107 G HN 0.254 nan 8.290 nan 0.000 0.501 108 F N -0.680 119.320 119.950 0.084 0.000 2.508 108 F HA 0.760 5.288 4.527 0.001 0.000 0.325 108 F C 0.614 176.442 175.800 0.047 0.000 1.090 108 F CA -1.063 56.975 58.000 0.064 0.000 0.945 108 F CB 1.702 40.718 39.000 0.025 0.000 1.156 108 F HN -0.018 nan 8.300 nan 0.000 0.463 109 L N 2.576 123.931 121.223 0.221 0.000 2.330 109 L HA 0.941 5.282 4.340 0.001 0.000 0.271 109 L C -0.613 176.354 176.870 0.161 0.000 1.013 109 L CA -0.961 53.966 54.840 0.144 0.000 0.816 109 L CB 1.995 44.109 42.059 0.091 0.000 1.287 109 L HN 0.768 nan 8.230 nan 0.000 0.435 110 A N 2.732 125.628 122.820 0.125 0.000 2.532 110 A HA 0.758 5.079 4.320 0.001 0.000 0.296 110 A C -2.794 174.853 177.584 0.105 0.000 1.058 110 A CA -0.818 51.306 52.037 0.145 0.000 0.729 110 A CB 1.361 20.474 19.000 0.188 0.000 1.285 110 A HN 0.456 nan 8.150 nan 0.000 0.396 111 P HA 0.619 nan 4.420 nan 0.000 0.282 111 P C -2.814 174.517 177.300 0.051 0.000 1.259 111 P CA -1.309 61.825 63.100 0.056 0.000 0.826 111 P CB 0.620 32.343 31.700 0.039 0.000 1.064 112 P HA 0.161 nan 4.420 nan 0.000 0.276 112 P C -0.467 176.825 177.300 -0.013 0.000 1.230 112 P CA 0.198 63.306 63.100 0.013 0.000 0.776 112 P CB 0.679 32.381 31.700 0.003 0.000 0.888 113 T N -0.774 113.757 114.554 -0.038 0.000 2.865 113 T HA 0.627 4.978 4.350 0.001 0.000 0.294 113 T C -0.662 173.969 174.700 -0.115 0.000 1.119 113 T CA -0.740 61.316 62.100 -0.073 0.000 1.007 113 T CB 1.232 70.048 68.868 -0.086 0.000 1.225 113 T HN 0.155 nan 8.240 nan 0.000 0.515 114 V N 1.140 120.970 119.914 -0.139 0.000 2.735 114 V HA 0.517 4.638 4.120 0.001 0.000 0.310 114 V C -0.496 175.456 176.094 -0.238 0.000 1.061 114 V CA -1.021 61.176 62.300 -0.172 0.000 0.913 114 V CB 1.838 33.588 31.823 -0.123 0.000 1.005 114 V HN 0.875 nan 8.190 nan 0.000 0.428 115 I N 3.914 124.305 120.570 -0.299 0.000 2.304 115 I HA 0.322 4.493 4.170 0.001 0.000 0.291 115 I C -0.111 175.884 176.117 -0.203 0.000 1.018 115 I CA -0.302 60.771 61.300 -0.378 0.000 1.260 115 I CB 0.815 38.511 38.000 -0.508 0.000 1.390 115 I HN 0.582 nan 8.210 nan 0.000 0.475 116 D N 5.197 125.521 120.400 -0.126 0.000 2.354 116 D HA 0.309 4.949 4.640 0.001 0.000 0.247 116 D C 0.231 176.563 176.300 0.054 0.000 1.138 116 D CA -0.297 53.689 54.000 -0.023 0.000 0.958 116 D CB 1.461 42.258 40.800 -0.005 0.000 1.144 116 D HN 0.544 nan 8.370 nan 0.000 0.458 117 A N 0.030 122.879 122.820 0.048 0.000 2.546 117 A HA 0.407 4.728 4.320 0.001 0.000 0.243 117 A C 1.372 179.007 177.584 0.085 0.000 1.063 117 A CA 0.777 52.855 52.037 0.067 0.000 0.757 117 A CB -0.234 18.793 19.000 0.047 0.000 0.991 117 A HN 0.816 nan 8.150 nan 0.000 0.503 118 G N 0.571 109.427 108.800 0.094 0.000 2.241 118 G HA2 -0.287 3.673 3.960 0.001 0.000 0.244 118 G HA3 -0.287 3.673 3.960 0.001 0.000 0.244 118 G C 0.274 175.229 174.900 0.091 0.000 0.998 118 G CA 0.485 45.631 45.100 0.076 0.000 0.621 118 G HN 1.603 nan 8.290 nan 0.000 0.519 119 Y N 1.956 122.273 120.300 0.029 0.000 2.712 119 Y HA 0.449 5.000 4.550 0.001 0.000 0.333 119 Y C 0.583 176.524 175.900 0.069 0.000 1.225 119 Y CA 0.946 59.066 58.100 0.034 0.000 1.499 119 Y CB 0.515 38.981 38.460 0.010 0.000 1.288 119 Y HN 0.248 nan 8.280 nan 0.000 0.575 120 K N 4.505 124.431 120.400 -0.789 0.000 2.507 120 K HA 0.631 4.952 4.320 0.001 0.000 0.252 120 K C -0.572 175.666 176.600 -0.603 0.000 0.943 120 K CA 0.054 56.066 56.287 -0.457 0.000 0.808 120 K CB 1.066 33.429 32.500 -0.227 0.000 1.142 120 K HN 1.033 nan 8.250 nan 0.000 0.426 121 G N 2.562 111.252 108.800 -0.183 0.000 2.331 121 G HA2 -0.087 3.874 3.960 0.001 0.000 0.402 121 G HA3 -0.087 3.874 3.960 0.001 0.000 0.402 121 G C -1.505 173.588 174.900 0.322 0.000 1.275 121 G CA -1.042 44.060 45.100 0.004 0.000 1.003 121 G HN 0.489 nan 8.290 nan 0.000 0.500 122 K N -0.819 119.753 120.400 0.287 0.000 2.107 122 K HA 0.643 4.963 4.320 0.001 0.000 0.251 122 K C 0.421 177.268 176.600 0.412 0.000 1.012 122 K CA -0.220 56.278 56.287 0.351 0.000 0.920 122 K CB 1.700 34.334 32.500 0.223 0.000 1.033 122 K HN 1.133 nan 8.250 nan 0.000 0.478 123 V N -1.004 119.117 119.914 0.344 0.000 2.715 123 V HA 0.446 4.567 4.120 0.001 0.000 0.310 123 V C -0.823 175.356 176.094 0.142 0.000 1.054 123 V CA -1.046 61.357 62.300 0.172 0.000 0.928 123 V CB 1.802 33.615 31.823 -0.015 0.000 1.007 123 V HN 0.595 nan 8.190 nan 0.000 0.437 124 N N 2.989 121.746 118.700 0.095 0.000 2.457 124 N HA 0.497 5.237 4.740 0.001 0.000 0.250 124 N C -0.340 175.210 175.510 0.067 0.000 0.982 124 N CA -0.175 52.945 53.050 0.117 0.000 0.941 124 N CB 1.898 40.447 38.487 0.102 0.000 1.120 124 N HN 0.928 nan 8.380 nan 0.000 0.505 125 V N -0.422 119.551 119.914 0.098 0.000 2.617 125 V HA 0.851 4.972 4.120 0.001 0.000 0.298 125 V C 0.322 176.534 176.094 0.196 0.000 1.048 125 V CA -1.127 61.200 62.300 0.046 0.000 0.964 125 V CB 1.277 32.997 31.823 -0.172 0.000 1.004 125 V HN 0.590 nan 8.190 nan 0.000 0.466 126 A N 5.708 128.632 122.820 0.175 0.000 2.258 126 A HA 0.829 5.150 4.320 0.001 0.000 0.316 126 A C -0.413 177.349 177.584 0.296 0.000 1.279 126 A CA -0.604 51.561 52.037 0.214 0.000 0.876 126 A CB 0.124 19.198 19.000 0.122 0.000 1.170 126 A HN 0.864 nan 8.150 nan 0.000 0.520 127 I N 2.224 123.030 120.570 0.394 0.000 2.378 127 I HA 0.326 4.496 4.170 0.001 0.000 0.291 127 I C -0.105 176.259 176.117 0.411 0.000 0.992 127 I CA -0.285 61.255 61.300 0.401 0.000 1.154 127 I CB 2.264 40.529 38.000 0.441 0.000 1.315 127 I HN 0.490 nan 8.210 nan 0.000 0.448 128 T N 5.212 119.963 114.554 0.328 0.000 2.794 128 T HA 0.555 4.906 4.350 0.001 0.000 0.280 128 T C -0.005 174.875 174.700 0.300 0.000 0.987 128 T CA -0.473 61.801 62.100 0.290 0.000 0.993 128 T CB 1.464 70.426 68.868 0.157 0.000 0.939 128 T HN 0.662 nan 8.240 nan 0.000 0.449 129 A N 2.987 126.001 122.820 0.323 0.000 2.289 129 A HA 0.520 4.841 4.320 0.001 0.000 0.298 129 A C 1.157 178.743 177.584 0.002 0.000 1.208 129 A CA -0.561 51.581 52.037 0.176 0.000 0.845 129 A CB 0.357 19.510 19.000 0.255 0.000 1.125 129 A HN 0.739 nan 8.150 nan 0.000 0.517 130 V N 2.281 122.088 119.914 -0.179 0.000 2.951 130 V HA 0.010 4.131 4.120 0.001 0.000 0.255 130 V C 0.020 175.707 176.094 -0.678 0.000 1.088 130 V CA 1.353 63.414 62.300 -0.398 0.000 1.109 130 V CB -1.168 30.371 31.823 -0.474 0.000 0.724 130 V HN 0.762 nan 8.190 nan 0.000 0.471 131 Y N -1.286 118.935 120.300 -0.131 0.000 2.605 131 Y HA 0.471 5.021 4.550 0.001 0.000 0.343 131 Y C 0.299 176.169 175.900 -0.049 0.000 1.036 131 Y CA -1.581 56.465 58.100 -0.091 0.000 1.065 131 Y CB 0.705 39.082 38.460 -0.138 0.000 1.288 131 Y HN -0.138 nan 8.280 nan 0.000 0.481 132 N N 1.575 120.372 118.700 0.161 0.000 2.468 132 N HA 0.302 5.042 4.740 0.001 0.000 0.265 132 N C -0.612 174.958 175.510 0.099 0.000 1.199 132 N CA 0.211 53.328 53.050 0.111 0.000 0.928 132 N CB 0.872 39.413 38.487 0.091 0.000 1.059 132 N HN 0.776 nan 8.380 nan 0.000 0.467 133 S N -0.123 115.635 115.700 0.096 0.000 2.703 133 S HA 0.714 5.185 4.470 0.001 0.000 0.273 133 S C -0.892 173.787 174.600 0.131 0.000 1.178 133 S CA -0.947 57.327 58.200 0.124 0.000 0.838 133 S CB 1.385 64.669 63.200 0.140 0.000 1.178 133 S HN 0.507 nan 8.310 nan 0.000 0.494 134 S N -0.297 115.500 115.700 0.163 0.000 2.579 134 S HA 0.808 5.279 4.470 0.001 0.000 0.272 134 S C -1.585 173.011 174.600 -0.006 0.000 1.141 134 S CA -0.947 57.284 58.200 0.051 0.000 0.843 134 S CB 1.097 64.310 63.200 0.022 0.000 1.122 134 S HN 0.848 nan 8.310 nan 0.000 0.468 135 L N 1.367 122.507 121.223 -0.138 0.000 2.410 135 L HA 0.578 4.919 4.340 0.001 0.000 0.270 135 L C -0.264 176.528 176.870 -0.129 0.000 0.983 135 L CA -0.811 53.881 54.840 -0.246 0.000 0.822 135 L CB 2.213 43.976 42.059 -0.493 0.000 1.285 135 L HN 0.768 nan 8.230 nan 0.000 0.409 136 K N 3.014 123.354 120.400 -0.101 0.000 2.298 136 K HA 0.145 4.466 4.320 0.001 0.000 0.280 136 K C -0.096 176.485 176.600 -0.031 0.000 1.032 136 K CA -0.430 55.832 56.287 -0.043 0.000 0.958 136 K CB 0.902 33.364 32.500 -0.064 0.000 0.978 136 K HN 0.444 nan 8.250 nan 0.000 0.472 137 K N 2.452 122.818 120.400 -0.057 0.000 2.451 137 K HA -0.006 4.314 4.320 0.001 0.000 0.280 137 K C 0.541 177.006 176.600 -0.225 0.000 1.020 137 K CA 1.223 57.311 56.287 -0.332 0.000 1.008 137 K CB 0.183 32.174 32.500 -0.847 0.000 0.917 137 K HN 0.859 nan 8.250 nan 0.000 0.478 138 G N 3.386 112.083 108.800 -0.172 0.000 2.195 138 G HA2 -0.291 3.669 3.960 0.001 0.000 0.246 138 G HA3 -0.291 3.669 3.960 0.001 0.000 0.246 138 G C 0.131 174.985 174.900 -0.077 0.000 0.984 138 G CA 0.457 45.492 45.100 -0.108 0.000 0.633 138 G HN 0.712 nan 8.290 nan 0.000 0.525 139 M N 0.495 120.041 119.600 -0.090 0.000 2.228 139 M HA 0.783 5.264 4.480 0.001 0.000 0.326 139 M C 0.519 176.765 176.300 -0.090 0.000 1.122 139 M CA 0.003 55.246 55.300 -0.096 0.000 1.161 139 M CB 1.277 33.803 32.600 -0.123 0.000 1.437 139 M HN 0.954 nan 8.290 nan 0.000 0.465 140 A N 1.951 124.717 122.820 -0.090 0.000 2.409 140 A HA 0.486 4.807 4.320 0.001 0.000 0.262 140 A C 0.810 178.330 177.584 -0.107 0.000 1.113 140 A CA -0.030 51.960 52.037 -0.078 0.000 0.790 140 A CB -0.086 18.856 19.000 -0.097 0.000 1.046 140 A HN 1.014 nan 8.150 nan 0.000 0.496 141 T N -0.500 114.017 114.554 -0.061 0.000 2.989 141 T HA 0.277 4.628 4.350 0.001 0.000 0.250 141 T C 0.363 174.906 174.700 -0.262 0.000 0.981 141 T CA 0.446 62.445 62.100 -0.168 0.000 0.980 141 T CB -0.189 68.594 68.868 -0.141 0.000 1.133 141 T HN 0.666 nan 8.240 nan 0.000 0.489 142 H N 0.225 119.291 119.070 -0.007 0.000 2.622 142 H HA 0.556 5.112 4.556 0.001 0.000 0.363 142 H C -1.196 174.191 175.328 0.099 0.000 1.151 142 H CA -0.761 55.312 56.048 0.042 0.000 1.184 142 H CB 1.280 31.070 29.762 0.047 0.000 1.643 142 H HN 0.305 nan 8.280 nan 0.000 0.531 143 H N 3.147 122.272 119.070 0.091 0.000 2.623 143 H HA 0.303 4.859 4.556 0.001 0.000 0.299 143 H C -0.769 174.585 175.328 0.044 0.000 1.052 143 H CA -0.676 55.401 56.048 0.049 0.000 1.231 143 H CB 0.481 30.255 29.762 0.021 0.000 1.389 143 H HN 0.380 nan 8.280 nan 0.000 0.469 144 L N 6.345 127.599 121.223 0.051 0.000 2.290 144 L HA 0.213 4.554 4.340 0.001 0.000 0.284 144 L C -0.509 176.184 176.870 -0.295 0.000 1.078 144 L CA -0.670 54.078 54.840 -0.153 0.000 0.815 144 L CB 0.949 42.933 42.059 -0.126 0.000 1.162 144 L HN 0.541 nan 8.230 nan 0.000 0.435 145 I N 3.558 123.910 120.570 -0.363 0.000 2.378 145 I HA 0.318 4.489 4.170 0.001 0.000 0.291 145 I C -0.309 175.620 176.117 -0.315 0.000 0.992 145 I CA -0.002 61.149 61.300 -0.248 0.000 1.154 145 I CB 1.166 39.058 38.000 -0.180 0.000 1.315 145 I HN 0.186 nan 8.210 nan 0.000 0.448 146 F N 6.483 126.413 119.950 -0.033 0.000 2.411 146 F HA 0.522 5.050 4.527 0.001 0.000 0.350 146 F C -0.014 175.775 175.800 -0.019 0.000 1.114 146 F CA -0.455 57.534 58.000 -0.018 0.000 1.135 146 F CB 0.677 39.677 39.000 0.001 0.000 1.120 146 F HN 0.111 nan 8.300 nan 0.000 0.495 147 L N 4.145 125.431 121.223 0.105 0.000 2.341 147 L HA 0.513 4.853 4.340 0.001 0.000 0.278 147 L C -0.520 176.394 176.870 0.073 0.000 1.005 147 L CA -1.040 53.837 54.840 0.062 0.000 0.818 147 L CB 1.632 43.696 42.059 0.008 0.000 1.259 147 L HN 0.501 nan 8.230 nan 0.000 0.418 148 K N 3.163 123.599 120.400 0.059 0.000 2.201 148 K HA 0.502 4.822 4.320 0.001 0.000 0.278 148 K C -0.897 175.722 176.600 0.032 0.000 1.027 148 K CA -0.899 55.417 56.287 0.049 0.000 0.909 148 K CB 1.696 34.220 32.500 0.040 0.000 1.062 148 K HN 0.251 nan 8.250 nan 0.000 0.465 149 L N 3.395 124.636 121.223 0.029 0.000 2.417 149 L HA -0.043 4.298 4.340 0.001 0.000 0.268 149 L C 1.689 178.570 176.870 0.017 0.000 1.158 149 L CA 0.399 55.252 54.840 0.021 0.000 0.819 149 L CB 0.405 42.476 42.059 0.020 0.000 1.112 149 L HN 0.721 nan 8.230 nan 0.000 0.458 150 D N 1.086 121.493 120.400 0.013 0.000 2.218 150 D HA -0.138 4.503 4.640 0.001 0.000 0.204 150 D C -0.100 176.207 176.300 0.011 0.000 0.976 150 D CA 1.241 55.248 54.000 0.011 0.000 0.853 150 D CB 0.235 41.041 40.800 0.009 0.000 0.939 150 D HN 0.480 nan 8.370 nan 0.000 0.481 151 K N 0.650 121.057 120.400 0.011 0.000 2.525 151 K HA 0.375 4.695 4.320 0.001 0.000 0.254 151 K C -2.589 174.018 176.600 0.013 0.000 0.934 151 K CA -1.619 54.674 56.287 0.011 0.000 0.802 151 K CB 2.945 35.450 32.500 0.009 0.000 1.295 151 K HN -0.086 nan 8.250 nan 0.000 0.433 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 63.109 63.100 0.015 0.000 0.800 152 P CB 0.000 31.709 31.700 0.014 0.000 0.726