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 3cch_1_J DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGXXXXL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.748 174.900 -0.253 0.000 0.946 1 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 2 P HA 0.566 nan 4.420 nan 0.000 0.279 2 P C -1.017 176.016 177.300 -0.445 0.000 1.282 2 P CA -0.020 62.948 63.100 -0.220 0.000 0.788 2 P CB 1.030 32.679 31.700 -0.085 0.000 1.139 3 H N -2.252 116.784 119.070 -0.057 0.000 2.977 3 H HA 0.642 5.197 4.556 -0.001 0.000 0.350 3 H C -0.604 174.685 175.328 -0.065 0.000 1.238 3 H CA -0.466 55.524 56.048 -0.096 0.000 1.124 3 H CB 1.904 31.534 29.762 -0.219 0.000 1.866 3 H HN 0.492 nan 8.280 nan 0.000 0.550 4 S N 0.781 116.537 115.700 0.094 0.000 2.565 4 S HA 0.592 5.061 4.470 -0.001 0.000 0.269 4 S C -1.214 173.426 174.600 0.067 0.000 1.153 4 S CA -1.017 57.224 58.200 0.069 0.000 0.835 4 S CB 2.025 65.258 63.200 0.054 0.000 1.122 4 S HN 0.667 nan 8.310 nan 0.000 0.462 5 M N 1.637 121.300 119.600 0.106 0.000 2.386 5 M HA 0.680 5.159 4.480 -0.001 0.000 0.293 5 M C -1.876 174.556 176.300 0.219 0.000 1.120 5 M CA -0.303 55.089 55.300 0.153 0.000 0.909 5 M CB 1.739 34.463 32.600 0.206 0.000 1.661 5 M HN 0.787 nan 8.290 nan 0.000 0.452 6 R N 3.130 123.763 120.500 0.220 0.000 2.725 6 R HA 0.495 4.835 4.340 -0.001 0.000 0.277 6 R C -2.118 174.351 176.300 0.282 0.000 0.987 6 R CA -0.614 55.660 56.100 0.290 0.000 0.901 6 R CB 2.102 32.497 30.300 0.159 0.000 1.207 6 R HN 0.797 nan 8.270 nan 0.000 0.463 7 Y N 1.033 121.569 120.300 0.394 0.000 2.350 7 Y HA 0.451 5.000 4.550 -0.001 0.000 0.338 7 Y C -0.296 175.942 175.900 0.563 0.000 0.961 7 Y CA -0.435 57.885 58.100 0.367 0.000 1.100 7 Y CB 1.907 40.523 38.460 0.261 0.000 1.179 7 Y HN 0.396 nan 8.280 nan 0.000 0.454 8 F N 3.025 123.148 119.950 0.288 0.000 2.402 8 F HA 0.414 4.941 4.527 -0.001 0.000 0.355 8 F C -0.086 175.777 175.800 0.106 0.000 1.123 8 F CA -0.780 57.339 58.000 0.197 0.000 1.021 8 F CB 1.271 40.412 39.000 0.235 0.000 1.160 8 F HN 0.427 nan 8.300 nan 0.000 0.451 9 E N 1.799 122.118 120.200 0.197 0.000 2.227 9 E HA 0.543 4.893 4.350 -0.001 0.000 0.268 9 E C -1.089 175.463 176.600 -0.080 0.000 0.907 9 E CA -0.786 55.583 56.400 -0.052 0.000 0.786 9 E CB 2.642 32.323 29.700 -0.032 0.000 1.191 9 E HN 0.381 nan 8.360 nan 0.000 0.411 10 T N 0.879 115.251 114.554 -0.303 0.000 2.952 10 T HA 0.671 5.020 4.350 -0.001 0.000 0.305 10 T C -1.307 173.314 174.700 -0.132 0.000 1.064 10 T CA -0.771 61.277 62.100 -0.087 0.000 1.008 10 T CB 1.590 70.440 68.868 -0.030 0.000 1.078 10 T HN 0.474 nan 8.240 nan 0.000 0.459 11 A N 2.259 125.182 122.820 0.172 0.000 2.343 11 A HA 0.801 5.121 4.320 -0.001 0.000 0.308 11 A C -0.918 176.808 177.584 0.235 0.000 1.092 11 A CA -0.646 51.548 52.037 0.261 0.000 0.751 11 A CB 1.123 20.459 19.000 0.560 0.000 1.203 11 A HN 0.671 nan 8.150 nan 0.000 0.452 12 V N 2.595 122.604 119.914 0.158 0.000 2.448 12 V HA 0.607 4.726 4.120 -0.001 0.000 0.295 12 V C 0.341 176.502 176.094 0.112 0.000 1.025 12 V CA -0.326 62.045 62.300 0.117 0.000 0.859 12 V CB 1.755 33.615 31.823 0.062 0.000 0.988 12 V HN 1.062 nan 8.190 nan 0.000 0.431 13 S N 6.037 121.806 115.700 0.115 0.000 2.462 13 S HA 0.824 5.294 4.470 -0.001 0.000 0.294 13 S C -0.538 174.082 174.600 0.033 0.000 1.144 13 S CA -0.826 57.435 58.200 0.101 0.000 1.088 13 S CB 1.400 64.697 63.200 0.161 0.000 1.009 13 S HN 0.704 nan 8.310 nan 0.000 0.484 14 R N 1.679 122.192 120.500 0.021 0.000 2.795 14 R HA 0.600 4.939 4.340 -0.001 0.000 0.275 14 R C -2.954 173.343 176.300 -0.005 0.000 0.981 14 R CA -2.111 53.980 56.100 -0.015 0.000 0.917 14 R CB 1.419 31.709 30.300 -0.016 0.000 1.202 14 R HN 0.465 nan 8.270 nan 0.000 0.469 15 P HA 0.298 nan 4.420 nan 0.000 0.268 15 P C -0.385 176.915 177.300 0.001 0.000 1.204 15 P CA -0.009 63.087 63.100 -0.007 0.000 0.768 15 P CB 1.001 32.690 31.700 -0.019 0.000 0.842 16 G N 0.949 109.754 108.800 0.008 0.000 2.356 16 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.288 16 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.288 16 G C -0.690 174.217 174.900 0.012 0.000 1.302 16 G CA -0.858 44.246 45.100 0.008 0.000 0.887 16 G HN 0.502 nan 8.290 nan 0.000 0.521 17 L N 0.611 121.840 121.223 0.010 0.000 2.660 17 L HA 0.207 4.546 4.340 -0.001 0.000 0.238 17 L C 0.776 177.655 176.870 0.015 0.000 1.161 17 L CA 0.155 55.002 54.840 0.011 0.000 0.937 17 L CB -0.364 41.699 42.059 0.007 0.000 1.122 17 L HN 0.433 nan 8.230 nan 0.000 0.435 18 E N 0.830 121.040 120.200 0.017 0.000 2.408 18 E HA 0.070 4.419 4.350 -0.001 0.000 0.259 18 E C -0.136 176.483 176.600 0.032 0.000 1.110 18 E CA 0.123 56.536 56.400 0.022 0.000 0.929 18 E CB 0.800 30.512 29.700 0.020 0.000 0.971 18 E HN 0.088 nan 8.360 nan 0.000 0.438 19 E N 1.541 121.764 120.200 0.038 0.000 2.214 19 E HA 0.366 4.715 4.350 -0.001 0.000 0.274 19 E C -2.147 174.496 176.600 0.070 0.000 0.977 19 E CA -2.085 54.347 56.400 0.053 0.000 0.827 19 E CB 0.835 30.567 29.700 0.053 0.000 1.130 19 E HN 0.173 nan 8.360 nan 0.000 0.394 20 P HA 0.150 nan 4.420 nan 0.000 0.271 20 P C -0.281 177.100 177.300 0.134 0.000 1.216 20 P CA -0.191 62.982 63.100 0.121 0.000 0.776 20 P CB 0.569 32.368 31.700 0.166 0.000 0.881 21 R N 2.622 123.191 120.500 0.115 0.000 2.347 21 R HA 0.216 4.555 4.340 -0.001 0.000 0.304 21 R C -1.132 175.262 176.300 0.156 0.000 1.072 21 R CA -0.316 55.850 56.100 0.110 0.000 0.980 21 R CB -0.038 30.294 30.300 0.055 0.000 0.986 21 R HN 0.490 nan 8.270 nan 0.000 0.448 22 Y N 5.838 126.173 120.300 0.059 0.000 2.335 22 Y HA 0.478 5.027 4.550 -0.001 0.000 0.338 22 Y C -1.106 174.841 175.900 0.080 0.000 0.977 22 Y CA -0.804 57.312 58.100 0.028 0.000 1.114 22 Y CB 0.916 39.391 38.460 0.025 0.000 1.182 22 Y HN 0.485 nan 8.280 nan 0.000 0.463 23 I N 5.147 125.372 120.570 -0.574 0.000 2.498 23 I HA 0.390 4.560 4.170 -0.001 0.000 0.290 23 I C -0.800 174.957 176.117 -0.598 0.000 1.032 23 I CA -0.734 60.337 61.300 -0.382 0.000 1.073 23 I CB 2.121 40.012 38.000 -0.182 0.000 1.251 23 I HN 0.561 nan 8.210 nan 0.000 0.426 24 S N 5.401 120.892 115.700 -0.349 0.000 2.557 24 S HA 0.769 5.238 4.470 -0.001 0.000 0.291 24 S C -1.118 173.488 174.600 0.011 0.000 1.116 24 S CA -0.454 57.636 58.200 -0.182 0.000 0.992 24 S CB 1.427 64.566 63.200 -0.101 0.000 1.028 24 S HN 0.308 nan 8.310 nan 0.000 0.484 25 V N 3.807 123.748 119.914 0.045 0.000 2.540 25 V HA 0.772 4.891 4.120 -0.001 0.000 0.302 25 V C 0.829 176.699 176.094 -0.374 0.000 1.035 25 V CA -0.569 61.631 62.300 -0.167 0.000 0.873 25 V CB 1.625 33.312 31.823 -0.227 0.000 0.992 25 V HN 0.973 nan 8.190 nan 0.000 0.428 26 G N 2.541 110.916 108.800 -0.708 0.000 2.410 26 G HA2 0.687 4.646 3.960 -0.001 0.000 0.330 26 G HA3 0.687 4.646 3.960 -0.001 0.000 0.330 26 G C -1.735 172.745 174.900 -0.700 0.000 1.142 26 G CA -0.366 44.106 45.100 -1.047 0.000 0.902 26 G HN 0.524 nan 8.290 nan 0.000 0.491 27 Y N -0.329 120.011 120.300 0.066 0.000 2.470 27 Y HA 0.471 5.020 4.550 -0.001 0.000 0.341 27 Y C -0.314 175.645 175.900 0.099 0.000 1.021 27 Y CA -0.813 57.381 58.100 0.157 0.000 1.025 27 Y CB 2.842 41.214 38.460 -0.146 0.000 1.266 27 Y HN 0.402 nan 8.280 nan 0.000 0.448 28 V N 2.764 122.773 119.914 0.159 0.000 2.540 28 V HA 0.271 4.390 4.120 -0.001 0.000 0.302 28 V C -0.747 175.411 176.094 0.107 0.000 1.035 28 V CA -1.173 61.112 62.300 -0.026 0.000 0.873 28 V CB 1.669 33.335 31.823 -0.262 0.000 0.992 28 V HN 0.886 nan 8.190 nan 0.000 0.428 29 D N 4.510 124.962 120.400 0.086 0.000 2.704 29 D HA -0.207 4.432 4.640 -0.001 0.000 0.232 29 D C 0.880 177.260 176.300 0.133 0.000 1.183 29 D CA 1.204 55.267 54.000 0.105 0.000 0.647 29 D CB -0.895 39.988 40.800 0.138 0.000 1.013 29 D HN 0.834 nan 8.370 nan 0.000 0.415 30 N N -2.435 116.320 118.700 0.092 0.000 2.778 30 N HA -0.274 4.465 4.740 -0.001 0.000 0.249 30 N C 0.194 175.842 175.510 0.231 0.000 1.069 30 N CA 1.484 54.562 53.050 0.047 0.000 0.831 30 N CB -0.679 37.798 38.487 -0.017 0.000 1.142 30 N HN 0.489 nan 8.380 nan 0.000 0.573 31 K N 2.057 122.664 120.400 0.344 0.000 2.307 31 K HA 0.260 4.579 4.320 -0.001 0.000 0.263 31 K C -0.242 176.593 176.600 0.392 0.000 0.973 31 K CA -0.532 55.977 56.287 0.370 0.000 0.846 31 K CB 1.058 33.748 32.500 0.317 0.000 1.100 31 K HN 0.149 nan 8.250 nan 0.000 0.438 32 E N 4.403 124.776 120.200 0.287 0.000 2.493 32 E HA -0.070 4.279 4.350 -0.001 0.000 0.255 32 E C -0.293 176.287 176.600 -0.034 0.000 0.999 32 E CA 0.190 56.513 56.400 -0.129 0.000 0.934 32 E CB 0.237 29.826 29.700 -0.184 0.000 0.940 32 E HN 0.668 nan 8.360 nan 0.000 0.473 33 F N 4.204 123.969 119.950 -0.308 0.000 2.778 33 F HA 0.242 4.769 4.527 -0.001 0.000 0.314 33 F C -0.412 175.212 175.800 -0.292 0.000 1.073 33 F CA -0.022 57.788 58.000 -0.316 0.000 1.218 33 F CB 0.258 39.063 39.000 -0.325 0.000 1.037 33 F HN 0.167 nan 8.300 nan 0.000 0.594 34 V N -0.302 118.995 119.914 -1.027 0.000 3.159 34 V HA 0.770 4.889 4.120 -0.001 0.000 0.308 34 V C -1.094 174.847 176.094 -0.254 0.000 1.190 34 V CA -1.135 60.847 62.300 -0.529 0.000 1.037 34 V CB 1.933 33.423 31.823 -0.555 0.000 1.060 34 V HN 0.523 nan 8.190 nan 0.000 0.437 35 R N 1.695 122.228 120.500 0.056 0.000 2.594 35 R HA 0.678 5.017 4.340 -0.001 0.000 0.265 35 R C -2.660 173.613 176.300 -0.044 0.000 1.070 35 R CA -0.510 55.590 56.100 0.001 0.000 0.909 35 R CB 2.239 32.468 30.300 -0.118 0.000 1.243 35 R HN 1.029 nan 8.270 nan 0.000 0.455 36 F N 3.579 123.277 119.950 -0.418 0.000 2.539 36 F HA 0.499 5.026 4.527 -0.001 0.000 0.318 36 F C -1.648 173.962 175.800 -0.318 0.000 1.135 36 F CA -0.774 56.906 58.000 -0.534 0.000 0.915 36 F CB 1.963 40.304 39.000 -1.099 0.000 1.176 36 F HN 0.528 nan 8.300 nan 0.000 0.440 37 D N 2.906 122.950 120.400 -0.593 0.000 2.757 37 D HA 0.188 4.828 4.640 -0.001 0.000 0.249 37 D C 0.265 176.261 176.300 -0.507 0.000 1.168 37 D CA -0.080 53.709 54.000 -0.351 0.000 0.870 37 D CB 2.324 42.984 40.800 -0.234 0.000 1.411 37 D HN 0.553 nan 8.370 nan 0.000 0.525 38 S N 2.254 117.851 115.700 -0.171 0.000 2.561 38 S HA -0.034 4.435 4.470 -0.001 0.000 0.225 38 S C 0.317 174.864 174.600 -0.089 0.000 0.977 38 S CA 0.270 58.420 58.200 -0.084 0.000 0.926 38 S CB 0.077 63.409 63.200 0.220 0.000 0.769 38 S HN 0.321 nan 8.310 nan 0.000 0.533 39 D N 2.095 122.434 120.400 -0.101 0.000 2.587 39 D HA 0.520 5.159 4.640 -0.001 0.000 0.233 39 D C 0.105 176.337 176.300 -0.114 0.000 1.213 39 D CA -0.017 53.936 54.000 -0.080 0.000 0.827 39 D CB 0.624 41.395 40.800 -0.049 0.000 1.006 39 D HN 0.525 nan 8.370 nan 0.000 0.490 40 A N 0.252 122.968 122.820 -0.174 0.000 2.304 40 A HA 0.562 4.881 4.320 -0.001 0.000 0.301 40 A C 1.623 179.127 177.584 -0.135 0.000 1.132 40 A CA 0.064 51.996 52.037 -0.176 0.000 0.819 40 A CB 0.470 19.315 19.000 -0.258 0.000 1.094 40 A HN 0.179 nan 8.150 nan 0.000 0.492 41 E N 1.838 121.973 120.200 -0.108 0.000 2.094 41 E HA -0.285 4.064 4.350 -0.001 0.000 0.232 41 E C 0.759 177.304 176.600 -0.091 0.000 1.055 41 E CA 2.386 58.735 56.400 -0.085 0.000 0.923 41 E CB -0.662 nan 29.700 nan 0.000 0.815 41 E HN 0.797 nan 8.360 nan 0.000 0.502 42 N N 1.093 119.728 118.700 -0.107 0.000 2.817 42 N HA 0.309 5.048 4.740 -0.001 0.000 0.234 42 N C -2.944 172.473 175.510 -0.155 0.000 1.066 42 N CA -2.214 50.774 53.050 -0.103 0.000 0.926 42 N CB 1.333 39.772 38.487 -0.080 0.000 1.176 42 N HN 0.050 nan 8.380 nan 0.000 0.506 43 P HA -0.019 nan 4.420 nan 0.000 0.250 43 P C -0.620 176.511 177.300 -0.282 0.000 1.161 43 P CA 0.561 63.441 63.100 -0.368 0.000 0.863 43 P CB -0.006 31.540 31.700 -0.257 0.000 0.827 44 R N 1.947 122.240 120.500 -0.344 0.000 2.716 44 R HA 0.373 4.712 4.340 -0.001 0.000 0.271 44 R C -1.372 174.940 176.300 0.021 0.000 1.028 44 R CA -0.974 55.118 56.100 -0.014 0.000 0.883 44 R CB 0.505 30.825 30.300 0.033 0.000 1.250 44 R HN -0.027 nan 8.270 nan 0.000 0.465 45 Y N 1.894 122.378 120.300 0.307 0.000 2.587 45 Y HA 0.128 4.677 4.550 -0.001 0.000 0.344 45 Y C 0.072 176.004 175.900 0.054 0.000 1.061 45 Y CA 0.562 58.840 58.100 0.297 0.000 1.370 45 Y CB 0.702 39.436 38.460 0.456 0.000 1.163 45 Y HN 0.337 nan 8.280 nan 0.000 0.527 46 E N 6.624 126.853 120.200 0.048 0.000 2.231 46 E HA 0.277 4.626 4.350 -0.001 0.000 0.277 46 E C -2.476 174.016 176.600 -0.180 0.000 0.999 46 E CA -2.287 53.974 56.400 -0.232 0.000 0.827 46 E CB 0.847 30.427 29.700 -0.200 0.000 1.101 46 E HN 0.334 nan 8.360 nan 0.000 0.393 47 P HA 0.087 nan 4.420 nan 0.000 0.269 47 P C 0.232 177.430 177.300 -0.170 0.000 1.215 47 P CA -0.077 62.942 63.100 -0.135 0.000 0.780 47 P CB 0.983 32.591 31.700 -0.153 0.000 0.898 48 R N 0.135 120.523 120.500 -0.186 0.000 2.576 48 R HA 0.346 4.685 4.340 -0.001 0.000 0.237 48 R C 0.500 176.704 176.300 -0.161 0.000 0.917 48 R CA 0.005 56.005 56.100 -0.166 0.000 1.002 48 R CB 0.008 30.205 30.300 -0.173 0.000 1.428 48 R HN 0.513 nan 8.270 nan 0.000 0.603 49 A N 2.095 124.753 122.820 -0.270 0.000 2.324 49 A HA 0.600 4.920 4.320 -0.001 0.000 0.330 49 A C -1.923 175.431 177.584 -0.385 0.000 1.165 49 A CA -1.471 50.365 52.037 -0.334 0.000 0.813 49 A CB 1.366 20.040 19.000 -0.543 0.000 1.197 49 A HN -0.176 nan 8.150 nan 0.000 0.484 50 P HA -0.183 nan 4.420 nan 0.000 0.216 50 P C 1.338 178.618 177.300 -0.034 0.000 1.153 50 P CA 1.766 64.835 63.100 -0.052 0.000 0.858 50 P CB -0.109 31.627 31.700 0.060 0.000 0.789 51 W N -2.229 119.110 121.300 0.065 0.000 2.632 51 W HA 0.007 4.667 4.660 -0.001 0.000 0.248 51 W C 0.837 177.414 176.519 0.096 0.000 1.259 51 W CA 0.552 57.939 57.345 0.071 0.000 1.288 51 W CB -1.595 27.901 29.460 0.060 0.000 1.136 51 W HN -0.020 nan 8.180 nan 0.000 0.640 52 M N 1.310 120.733 119.600 -0.296 0.000 2.561 52 M HA -0.022 4.457 4.480 -0.001 0.000 0.238 52 M C 1.571 177.946 176.300 0.125 0.000 1.131 52 M CA 0.749 55.956 55.300 -0.154 0.000 1.046 52 M CB -0.413 32.016 32.600 -0.284 0.000 1.532 52 M HN -0.053 nan 8.290 nan 0.000 0.497 53 E N 0.601 120.854 120.200 0.090 0.000 2.077 53 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 53 E C 1.734 178.443 176.600 0.181 0.000 0.989 53 E CA 0.955 57.434 56.400 0.132 0.000 0.800 53 E CB -0.413 29.331 29.700 0.073 0.000 0.746 53 E HN 0.568 nan 8.360 nan 0.000 0.452 54 Q N 0.580 120.474 119.800 0.157 0.000 2.182 54 Q HA -0.203 4.136 4.340 -0.001 0.000 0.213 54 Q C 0.444 176.522 176.000 0.130 0.000 1.000 54 Q CA 1.166 57.057 55.803 0.146 0.000 0.889 54 Q CB -0.223 28.616 28.738 0.169 0.000 0.932 54 Q HN 0.150 nan 8.270 nan 0.000 0.415 55 E N 0.104 120.358 120.200 0.089 0.000 2.366 55 E HA 0.133 4.482 4.350 -0.001 0.000 0.266 55 E C -0.158 176.547 176.600 0.174 0.000 1.015 55 E CA 0.211 56.586 56.400 -0.041 0.000 0.906 55 E CB 0.744 30.086 29.700 -0.596 0.000 0.979 55 E HN 0.278 nan 8.360 nan 0.000 0.443 56 G N 4.032 112.925 108.800 0.155 0.000 2.653 56 G HA2 0.145 4.104 3.960 -0.001 0.000 0.265 56 G HA3 0.145 4.104 3.960 -0.001 0.000 0.265 56 G C -1.615 173.501 174.900 0.360 0.000 1.237 56 G CA -0.922 44.322 45.100 0.241 0.000 0.946 56 G HN 0.490 nan 8.290 nan 0.000 0.522 57 P HA 0.028 nan 4.420 nan 0.000 0.225 57 P C 1.337 178.836 177.300 0.331 0.000 1.156 57 P CA 0.788 64.162 63.100 0.456 0.000 0.787 57 P CB 0.345 32.199 31.700 0.258 0.000 0.802 58 E N -1.192 119.138 120.200 0.217 0.000 2.077 58 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 58 E C 1.849 178.508 176.600 0.098 0.000 0.989 58 E CA 0.842 57.329 56.400 0.146 0.000 0.800 58 E CB -0.490 29.286 29.700 0.126 0.000 0.746 58 E HN 0.178 nan 8.360 nan 0.000 0.452 59 Y N -0.107 120.135 120.300 -0.096 0.000 2.053 59 Y HA -0.302 4.247 4.550 -0.001 0.000 0.277 59 Y C 1.726 177.433 175.900 -0.322 0.000 1.159 59 Y CA 2.362 60.273 58.100 -0.315 0.000 1.125 59 Y CB -0.613 37.503 38.460 -0.572 0.000 0.969 59 Y HN 0.146 nan 8.280 nan 0.000 0.492 60 W N 0.806 122.232 121.300 0.210 0.000 2.374 60 W HA -0.160 4.500 4.660 -0.001 0.000 0.288 60 W C 2.308 178.859 176.519 0.052 0.000 1.218 60 W CA 0.874 58.294 57.345 0.125 0.000 1.245 60 W CB -0.271 29.294 29.460 0.176 0.000 1.126 60 W HN 0.089 nan 8.180 nan 0.000 0.545 61 E N 0.728 121.064 120.200 0.227 0.000 2.017 61 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 61 E C 2.004 178.633 176.600 0.048 0.000 0.997 61 E CA 1.329 57.811 56.400 0.138 0.000 0.804 61 E CB -0.636 29.128 29.700 0.107 0.000 0.757 61 E HN 0.236 nan 8.360 nan 0.000 0.448 62 R N 0.887 121.357 120.500 -0.050 0.000 2.094 62 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 62 R C 2.321 178.516 176.300 -0.174 0.000 1.137 62 R CA 1.578 57.599 56.100 -0.132 0.000 0.943 62 R CB -0.230 29.932 30.300 -0.230 0.000 0.850 62 R HN 0.155 nan 8.270 nan 0.000 0.433 63 E N -0.644 119.377 120.200 -0.299 0.000 2.077 63 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 63 E C 2.049 178.729 176.600 0.133 0.000 0.989 63 E CA 1.823 58.040 56.400 -0.306 0.000 0.800 63 E CB -0.608 28.670 29.700 -0.702 0.000 0.746 63 E HN 0.421 nan 8.360 nan 0.000 0.452 64 T N -0.238 114.497 114.554 0.301 0.000 2.915 64 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 64 T C 1.841 176.637 174.700 0.160 0.000 1.071 64 T CA 1.352 63.680 62.100 0.380 0.000 1.132 64 T CB 0.168 69.289 68.868 0.421 0.000 0.878 64 T HN -0.107 nan 8.240 nan 0.000 0.479 65 Q N 1.281 121.130 119.800 0.082 0.000 2.020 65 Q HA 0.102 4.441 4.340 -0.001 0.000 0.198 65 Q C 2.308 178.289 176.000 -0.032 0.000 0.974 65 Q CA 1.714 57.533 55.803 0.026 0.000 0.829 65 Q CB -0.446 28.299 28.738 0.012 0.000 0.894 65 Q HN 0.568 nan 8.270 nan 0.000 0.433 66 K N -0.649 119.715 120.400 -0.061 0.000 2.127 66 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 66 K C 1.788 178.306 176.600 -0.136 0.000 1.047 66 K CA 1.388 57.611 56.287 -0.107 0.000 0.927 66 K CB -0.260 32.143 32.500 -0.160 0.000 0.716 66 K HN 0.267 nan 8.250 nan 0.000 0.450 67 A N 1.423 124.155 122.820 -0.147 0.000 1.902 67 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 67 A C 1.851 179.127 177.584 -0.514 0.000 1.181 67 A CA 1.472 53.240 52.037 -0.449 0.000 0.623 67 A CB -0.286 18.096 19.000 -1.029 0.000 0.818 67 A HN 0.209 nan 8.150 nan 0.000 0.443 68 K N -0.550 119.693 120.400 -0.260 0.000 2.097 68 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 68 K C 2.130 178.644 176.600 -0.143 0.000 1.049 68 K CA 1.262 57.467 56.287 -0.138 0.000 0.933 68 K CB -0.771 31.726 32.500 -0.006 0.000 0.717 68 K HN 0.475 nan 8.250 nan 0.000 0.442 69 G N 1.734 110.465 108.800 -0.115 0.000 2.421 69 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 69 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 69 G C 1.516 176.390 174.900 -0.042 0.000 1.171 69 G CA 0.341 45.407 45.100 -0.056 0.000 0.775 69 G HN 0.218 nan 8.290 nan 0.000 0.543 70 Q N 0.190 119.900 119.800 -0.150 0.000 2.096 70 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 70 Q C 2.353 178.250 176.000 -0.172 0.000 0.982 70 Q CA 1.597 57.338 55.803 -0.103 0.000 0.850 70 Q CB -0.402 28.213 28.738 -0.205 0.000 0.901 70 Q HN 0.780 nan 8.270 nan 0.000 0.422 71 E N -0.004 119.825 120.200 -0.618 0.000 2.118 71 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 71 E C 1.893 178.469 176.600 -0.039 0.000 0.992 71 E CA 0.898 56.963 56.400 -0.558 0.000 0.804 71 E CB 0.269 29.726 29.700 -0.405 0.000 0.741 71 E HN 0.169 nan 8.360 nan 0.000 0.458 72 Q N 0.001 119.808 119.800 0.012 0.000 1.993 72 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 72 Q C 1.729 177.831 176.000 0.170 0.000 0.984 72 Q CA 1.789 57.641 55.803 0.082 0.000 0.837 72 Q CB -1.057 27.715 28.738 0.057 0.000 0.902 72 Q HN 0.510 nan 8.270 nan 0.000 0.423 73 W N 0.330 121.651 121.300 0.035 0.000 2.305 73 W HA -0.275 4.384 4.660 -0.001 0.000 0.308 73 W C 1.857 178.414 176.519 0.064 0.000 1.226 73 W CA 1.643 59.016 57.345 0.047 0.000 1.253 73 W CB -0.443 29.060 29.460 0.072 0.000 1.146 73 W HN 0.121 nan 8.180 nan 0.000 0.507 74 F N -0.029 120.183 119.950 0.437 0.000 2.234 74 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 74 F C 2.700 178.573 175.800 0.120 0.000 1.087 74 F CA 2.067 60.289 58.000 0.370 0.000 1.340 74 F CB -0.903 38.354 39.000 0.427 0.000 1.031 74 F HN -0.161 nan 8.300 nan 0.000 0.500 75 R N 0.087 120.725 120.500 0.229 0.000 2.062 75 R HA -0.100 4.239 4.340 -0.001 0.000 0.229 75 R C 2.127 178.414 176.300 -0.022 0.000 1.128 75 R CA 1.465 57.631 56.100 0.110 0.000 0.960 75 R CB -0.492 29.862 30.300 0.090 0.000 0.855 75 R HN 0.135 nan 8.270 nan 0.000 0.432 76 V N 0.582 120.436 119.914 -0.100 0.000 2.237 76 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 76 V C 2.297 178.196 176.094 -0.324 0.000 1.046 76 V CA 2.182 64.356 62.300 -0.210 0.000 1.007 76 V CB -0.596 31.070 31.823 -0.262 0.000 0.638 76 V HN 0.383 nan 8.190 nan 0.000 0.445 77 S N 0.087 115.488 115.700 -0.498 0.000 2.372 77 S HA -0.240 4.229 4.470 -0.001 0.000 0.227 77 S C 1.906 176.265 174.600 -0.401 0.000 1.044 77 S CA 1.740 59.581 58.200 -0.599 0.000 1.050 77 S CB -0.537 62.127 63.200 -0.895 0.000 0.901 77 S HN 0.338 nan 8.310 nan 0.000 0.447 78 L N 1.499 122.596 121.223 -0.210 0.000 2.079 78 L HA -0.011 4.328 4.340 -0.001 0.000 0.210 78 L C 2.343 179.112 176.870 -0.168 0.000 1.081 78 L CA 1.625 56.406 54.840 -0.097 0.000 0.752 78 L CB -0.853 41.252 42.059 0.075 0.000 0.896 78 L HN 0.217 nan 8.230 nan 0.000 0.433 79 R N -0.880 119.506 120.500 -0.190 0.000 2.057 79 R HA -0.118 4.221 4.340 -0.001 0.000 0.229 79 R C 2.004 178.104 176.300 -0.333 0.000 1.136 79 R CA 1.206 57.188 56.100 -0.196 0.000 0.952 79 R CB -0.034 30.176 30.300 -0.150 0.000 0.848 79 R HN 0.412 nan 8.270 nan 0.000 0.430 80 N N 1.054 119.477 118.700 -0.462 0.000 2.060 80 N HA -0.229 4.510 4.740 -0.001 0.000 0.195 80 N C 1.819 176.657 175.510 -1.120 0.000 1.028 80 N CA 1.386 53.956 53.050 -0.800 0.000 0.861 80 N CB -0.502 37.485 38.487 -0.832 0.000 1.029 80 N HN 0.225 nan 8.380 nan 0.000 0.428 81 L N -0.141 120.586 121.223 -0.827 0.000 2.127 81 L HA -0.148 4.191 4.340 -0.001 0.000 0.211 81 L C 2.136 178.782 176.870 -0.374 0.000 1.089 81 L CA 0.514 54.949 54.840 -0.675 0.000 0.757 81 L CB -0.338 41.150 42.059 -0.953 0.000 0.899 81 L HN 0.130 nan 8.230 nan 0.000 0.434 82 L N -0.141 120.890 121.223 -0.320 0.000 2.056 82 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 82 L C 2.391 179.186 176.870 -0.125 0.000 1.078 82 L CA 2.006 56.742 54.840 -0.173 0.000 0.749 82 L CB -1.227 40.746 42.059 -0.143 0.000 0.901 82 L HN 0.163 nan 8.230 nan 0.000 0.433 83 G N -1.505 107.161 108.800 -0.223 0.000 2.552 83 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.216 83 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.216 83 G C 1.394 176.257 174.900 -0.062 0.000 1.240 83 G CA 0.972 45.976 45.100 -0.161 0.000 0.796 83 G HN 0.344 nan 8.290 nan 0.000 0.568 84 Y N 0.121 120.308 120.300 -0.188 0.000 2.132 84 Y HA -0.186 4.363 4.550 -0.001 0.000 0.280 84 Y C 2.387 178.058 175.900 -0.381 0.000 1.193 84 Y CA 0.801 58.716 58.100 -0.308 0.000 1.157 84 Y CB -1.131 37.082 38.460 -0.412 0.000 0.966 84 Y HN 0.356 nan 8.280 nan 0.000 0.511 85 Y N -0.478 119.848 120.300 0.042 0.000 2.457 85 Y HA 0.127 4.676 4.550 -0.001 0.000 0.263 85 Y C 1.086 177.001 175.900 0.026 0.000 1.164 85 Y CA 0.041 58.167 58.100 0.042 0.000 1.274 85 Y CB -0.384 38.118 38.460 0.069 0.000 1.097 85 Y HN 0.207 nan 8.280 nan 0.000 0.523 86 N N 1.640 120.395 118.700 0.092 0.000 2.738 86 N HA -0.240 4.500 4.740 -0.001 0.000 0.249 86 N C -0.865 174.694 175.510 0.081 0.000 1.047 86 N CA 0.042 53.129 53.050 0.062 0.000 0.707 86 N CB -0.631 37.887 38.487 0.052 0.000 0.937 86 N HN 0.518 nan 8.380 nan 0.000 0.545 87 Q N 0.444 120.291 119.800 0.078 0.000 2.230 87 Q HA 0.417 4.756 4.340 -0.001 0.000 0.253 87 Q C -0.497 175.542 176.000 0.066 0.000 0.919 87 Q CA -0.352 55.499 55.803 0.080 0.000 0.908 87 Q CB 1.646 30.406 28.738 0.037 0.000 1.245 87 Q HN 0.157 nan 8.270 nan 0.000 0.437 88 S N 1.151 116.901 115.700 0.084 0.000 2.541 88 S HA 0.512 4.982 4.470 -0.001 0.000 0.283 88 S C -0.323 174.334 174.600 0.094 0.000 1.196 88 S CA -0.763 57.477 58.200 0.067 0.000 1.062 88 S CB 1.333 64.562 63.200 0.050 0.000 1.009 88 S HN 0.746 nan 8.310 nan 0.000 0.502 89 A N 1.441 124.303 122.820 0.070 0.000 2.632 89 A HA 0.378 4.697 4.320 -0.001 0.000 0.231 89 A C 1.435 179.058 177.584 0.064 0.000 1.027 89 A CA 0.757 52.837 52.037 0.072 0.000 0.759 89 A CB -0.923 18.101 19.000 0.041 0.000 0.939 89 A HN 1.987 nan 8.150 nan 0.000 0.505 90 G N 0.799 109.631 108.800 0.053 0.000 2.138 90 G HA2 0.199 4.158 3.960 -0.001 0.000 0.193 90 G HA3 0.199 4.158 3.960 -0.001 0.000 0.193 90 G C 0.694 175.579 174.900 -0.024 0.000 0.998 90 G CA 0.315 45.424 45.100 0.015 0.000 0.668 90 G HN 2.074 nan 8.290 nan 0.000 0.516 91 G N -0.643 108.128 108.800 -0.049 0.000 2.491 91 G HA2 0.618 4.577 3.960 -0.001 0.000 0.327 91 G HA3 0.618 4.577 3.960 -0.001 0.000 0.327 91 G C -0.221 174.347 174.900 -0.553 0.000 1.189 91 G CA 0.416 45.333 45.100 -0.304 0.000 0.956 91 G HN 0.809 nan 8.290 nan 0.000 0.491 92 S N 0.034 115.382 115.700 -0.588 0.000 2.429 92 S HA 0.531 5.000 4.470 -0.001 0.000 0.302 92 S C -0.812 173.423 174.600 -0.608 0.000 1.115 92 S CA -0.697 57.233 58.200 -0.451 0.000 1.095 92 S CB -0.029 63.042 63.200 -0.215 0.000 0.987 92 S HN 0.519 nan 8.310 nan 0.000 0.474 93 H N 1.622 120.669 119.070 -0.038 0.000 2.690 93 H HA 0.565 5.120 4.556 -0.001 0.000 0.368 93 H C 0.026 175.322 175.328 -0.053 0.000 1.150 93 H CA -0.603 55.388 56.048 -0.095 0.000 1.174 93 H CB 1.779 31.536 29.762 -0.007 0.000 1.684 93 H HN 0.617 nan 8.280 nan 0.000 0.538 94 T N 0.129 114.679 114.554 -0.006 0.000 2.893 94 T HA 0.542 4.891 4.350 -0.001 0.000 0.293 94 T C -1.234 173.545 174.700 0.132 0.000 1.027 94 T CA -0.870 61.269 62.100 0.065 0.000 0.988 94 T CB 1.575 70.456 68.868 0.023 0.000 1.043 94 T HN 0.294 nan 8.240 nan 0.000 0.461 95 L N 2.313 123.712 121.223 0.294 0.000 2.406 95 L HA 0.652 4.992 4.340 -0.001 0.000 0.272 95 L C -0.921 176.255 176.870 0.510 0.000 0.980 95 L CA -0.167 54.927 54.840 0.423 0.000 0.831 95 L CB 1.981 44.324 42.059 0.473 0.000 1.253 95 L HN 0.919 nan 8.230 nan 0.000 0.406 96 Q N 3.295 123.355 119.800 0.433 0.000 2.433 96 Q HA 0.658 4.997 4.340 -0.001 0.000 0.279 96 Q C -1.583 174.616 176.000 0.332 0.000 1.105 96 Q CA -0.735 55.278 55.803 0.350 0.000 0.815 96 Q CB 2.881 31.706 28.738 0.146 0.000 1.403 96 Q HN 0.670 nan 8.270 nan 0.000 0.435 97 Q N 1.672 121.591 119.800 0.197 0.000 2.345 97 Q HA 0.592 4.931 4.340 -0.001 0.000 0.275 97 Q C -1.827 174.105 176.000 -0.113 0.000 1.063 97 Q CA -0.410 55.349 55.803 -0.074 0.000 0.819 97 Q CB 1.970 30.713 28.738 0.009 0.000 1.356 97 Q HN 0.643 nan 8.270 nan 0.000 0.418 98 M N 2.214 121.693 119.600 -0.202 0.000 2.395 98 M HA 0.561 5.040 4.480 -0.001 0.000 0.307 98 M C -1.173 175.147 176.300 0.034 0.000 1.091 98 M CA -0.623 54.626 55.300 -0.086 0.000 0.919 98 M CB 2.499 34.933 32.600 -0.277 0.000 1.662 98 M HN 0.808 nan 8.290 nan 0.000 0.440 99 S N 1.216 117.049 115.700 0.222 0.000 2.547 99 S HA 1.026 5.495 4.470 -0.001 0.000 0.270 99 S C -0.644 174.193 174.600 0.394 0.000 1.150 99 S CA -0.131 58.226 58.200 0.262 0.000 0.850 99 S CB 2.384 65.700 63.200 0.193 0.000 1.118 99 S HN 1.230 nan 8.310 nan 0.000 0.461 100 G N -0.320 108.720 108.800 0.401 0.000 2.356 100 G HA2 0.401 4.360 3.960 -0.001 0.000 0.266 100 G HA3 0.401 4.360 3.960 -0.001 0.000 0.266 100 G C -1.635 173.456 174.900 0.318 0.000 1.312 100 G CA 0.001 45.326 45.100 0.375 0.000 0.922 100 G HN 1.339 nan 8.290 nan 0.000 0.480 101 c N 0.452 119.207 118.600 0.258 0.000 2.547 101 c HA 0.781 5.351 4.570 -0.001 0.000 0.313 101 c C -1.367 172.827 174.090 0.172 0.000 1.191 101 c CA -0.734 55.690 56.329 0.160 0.000 1.474 101 c CB 1.431 43.981 42.510 0.067 0.000 2.081 101 c HN 0.646 nan 8.230 nan 0.000 0.476 102 D N 2.692 123.184 120.400 0.153 0.000 2.375 102 D HA 0.674 5.314 4.640 -0.001 0.000 0.247 102 D C -0.830 175.508 176.300 0.063 0.000 1.061 102 D CA -0.063 54.011 54.000 0.123 0.000 0.834 102 D CB 1.503 42.407 40.800 0.172 0.000 1.247 102 D HN 0.361 nan 8.370 nan 0.000 0.489 103 L N 1.196 122.453 121.223 0.056 0.000 2.365 103 L HA 0.616 4.955 4.340 -0.001 0.000 0.273 103 L C 1.199 178.120 176.870 0.084 0.000 1.000 103 L CA -1.100 53.781 54.840 0.068 0.000 0.819 103 L CB 1.993 44.082 42.059 0.050 0.000 1.284 103 L HN 0.318 nan 8.230 nan 0.000 0.418 104 G N 0.428 109.288 108.800 0.099 0.000 2.631 104 G HA2 0.149 4.109 3.960 -0.001 0.000 0.271 104 G HA3 0.149 4.109 3.960 -0.001 0.000 0.271 104 G C 0.805 175.807 174.900 0.170 0.000 1.302 104 G CA -0.013 45.143 45.100 0.094 0.000 1.002 104 G HN 0.742 nan 8.290 nan 0.000 0.519 105 S N -0.965 114.827 115.700 0.152 0.000 2.701 105 S HA -0.002 4.467 4.470 -0.001 0.000 0.220 105 S C 0.828 175.631 174.600 0.338 0.000 0.954 105 S CA 0.770 59.124 58.200 0.257 0.000 0.936 105 S CB 0.086 63.367 63.200 0.135 0.000 0.777 105 S HN 0.661 nan 8.310 nan 0.000 0.518 106 D N -1.023 119.551 120.400 0.289 0.000 2.368 106 D HA 0.034 4.673 4.640 -0.001 0.000 0.218 106 D C -0.063 176.463 176.300 0.378 0.000 1.112 106 D CA -0.623 53.507 54.000 0.217 0.000 0.834 106 D CB -0.719 40.150 40.800 0.115 0.000 0.953 106 D HN 0.308 nan 8.370 nan 0.000 0.505 107 W N 0.104 121.467 121.300 0.105 0.000 2.902 107 W HA -0.257 4.403 4.660 -0.001 0.000 0.278 107 W C 0.211 176.875 176.519 0.240 0.000 1.066 107 W CA -0.303 57.155 57.345 0.188 0.000 0.570 107 W CB -2.242 27.227 29.460 0.016 0.000 2.092 107 W HN 0.077 nan 8.180 nan 0.000 1.423 108 R N 1.655 122.346 120.500 0.319 0.000 2.340 108 R HA 0.468 4.808 4.340 -0.001 0.000 0.300 108 R C 0.182 176.557 176.300 0.125 0.000 1.069 108 R CA -0.662 55.553 56.100 0.193 0.000 0.984 108 R CB 0.200 30.574 30.300 0.124 0.000 1.003 108 R HN 0.051 nan 8.270 nan 0.000 0.459 109 L N 4.737 126.004 121.223 0.074 0.000 2.615 109 L HA -0.021 4.318 4.340 -0.001 0.000 0.284 109 L C 0.024 176.906 176.870 0.020 0.000 1.237 109 L CA 0.646 55.499 54.840 0.021 0.000 0.905 109 L CB 0.394 42.443 42.059 -0.016 0.000 1.149 109 L HN 0.787 nan 8.230 nan 0.000 0.499 110 L N 4.460 125.691 121.223 0.014 0.000 2.577 110 L HA 0.450 4.789 4.340 -0.001 0.000 0.225 110 L C 0.409 177.263 176.870 -0.027 0.000 1.053 110 L CA 0.666 55.511 54.840 0.009 0.000 0.866 110 L CB -0.275 41.802 42.059 0.030 0.000 1.132 110 L HN 0.846 nan 8.230 nan 0.000 0.486 111 R N -1.217 119.256 120.500 -0.045 0.000 2.979 111 R HA 0.441 4.781 4.340 -0.001 0.000 0.245 111 R C -1.016 175.190 176.300 -0.158 0.000 1.104 111 R CA 0.117 56.132 56.100 -0.141 0.000 1.056 111 R CB 0.540 30.719 30.300 -0.201 0.000 1.265 111 R HN 0.137 nan 8.270 nan 0.000 0.470 112 G N 2.278 110.955 108.800 -0.205 0.000 2.410 112 G HA2 0.603 4.562 3.960 -0.001 0.000 0.330 112 G HA3 0.603 4.562 3.960 -0.001 0.000 0.330 112 G C -1.548 173.184 174.900 -0.281 0.000 1.142 112 G CA -0.216 44.813 45.100 -0.119 0.000 0.902 112 G HN 0.357 nan 8.290 nan 0.000 0.491 113 Y N 0.014 120.349 120.300 0.058 0.000 2.462 113 Y HA 0.637 5.186 4.550 -0.001 0.000 0.346 113 Y C -0.183 175.751 175.900 0.057 0.000 0.976 113 Y CA -1.086 57.049 58.100 0.059 0.000 1.044 113 Y CB 2.745 41.253 38.460 0.079 0.000 1.230 113 Y HN 0.316 nan 8.280 nan 0.000 0.455 114 L N 4.857 126.193 121.223 0.188 0.000 2.596 114 L HA 0.395 4.734 4.340 -0.001 0.000 0.265 114 L C -1.708 175.240 176.870 0.130 0.000 0.962 114 L CA -0.311 54.576 54.840 0.078 0.000 0.891 114 L CB 1.651 43.705 42.059 -0.009 0.000 1.248 114 L HN 0.966 nan 8.230 nan 0.000 0.410 115 Q N 3.159 122.952 119.800 -0.012 0.000 2.416 115 Q HA 0.646 4.985 4.340 -0.001 0.000 0.281 115 Q C -1.938 173.960 176.000 -0.171 0.000 1.067 115 Q CA -0.836 55.015 55.803 0.079 0.000 0.809 115 Q CB 2.781 31.607 28.738 0.145 0.000 1.418 115 Q HN 0.362 nan 8.270 nan 0.000 0.411 116 F N 0.306 120.415 119.950 0.265 0.000 2.546 116 F HA 0.829 5.355 4.527 -0.001 0.000 0.320 116 F C -0.244 175.716 175.800 0.268 0.000 1.076 116 F CA -0.720 57.445 58.000 0.275 0.000 0.928 116 F CB 2.437 41.642 39.000 0.342 0.000 1.189 116 F HN 0.795 nan 8.300 nan 0.000 0.465 117 A N 2.013 125.072 122.820 0.398 0.000 2.374 117 A HA 0.735 5.054 4.320 -0.001 0.000 0.317 117 A C -2.281 175.495 177.584 0.319 0.000 1.094 117 A CA -0.627 51.601 52.037 0.317 0.000 0.765 117 A CB 1.158 20.266 19.000 0.179 0.000 1.268 117 A HN 0.687 nan 8.150 nan 0.000 0.438 118 Y N 1.035 121.390 120.300 0.091 0.000 2.409 118 Y HA 0.430 4.979 4.550 -0.001 0.000 0.343 118 Y C 0.433 176.312 175.900 -0.035 0.000 0.973 118 Y CA -0.715 57.364 58.100 -0.034 0.000 1.064 118 Y CB 1.339 39.672 38.460 -0.213 0.000 1.207 118 Y HN 0.913 nan 8.280 nan 0.000 0.452 119 E N 3.251 123.110 120.200 -0.568 0.000 2.604 119 E HA -0.264 4.085 4.350 -0.001 0.000 0.255 119 E C 0.995 177.515 176.600 -0.133 0.000 1.164 119 E CA 1.384 57.560 56.400 -0.373 0.000 0.737 119 E CB -1.798 27.643 29.700 -0.431 0.000 1.317 119 E HN 1.338 nan 8.360 nan 0.000 0.417 120 G N -0.171 108.602 108.800 -0.046 0.000 2.160 120 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.244 120 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.244 120 G C 0.100 175.016 174.900 0.026 0.000 1.022 120 G CA 0.560 45.661 45.100 0.001 0.000 0.741 120 G HN 0.336 nan 8.290 nan 0.000 0.508 121 R N -0.116 120.420 120.500 0.060 0.000 2.686 121 R HA 0.380 4.719 4.340 -0.001 0.000 0.283 121 R C -0.870 175.529 176.300 0.166 0.000 0.978 121 R CA -1.117 55.038 56.100 0.092 0.000 0.897 121 R CB 1.229 31.578 30.300 0.082 0.000 1.192 121 R HN 0.122 nan 8.270 nan 0.000 0.457 122 D N 1.739 122.232 120.400 0.154 0.000 2.533 122 D HA -0.105 4.534 4.640 -0.001 0.000 0.236 122 D C -0.105 176.358 176.300 0.271 0.000 1.137 122 D CA 0.984 55.098 54.000 0.191 0.000 0.867 122 D CB 0.720 41.602 40.800 0.136 0.000 1.170 122 D HN 0.519 nan 8.370 nan 0.000 0.474 123 Y N 2.825 123.232 120.300 0.180 0.000 2.697 123 Y HA 0.373 4.922 4.550 -0.001 0.000 0.268 123 Y C 0.085 176.060 175.900 0.124 0.000 1.092 123 Y CA 0.041 58.241 58.100 0.167 0.000 1.304 123 Y CB 0.823 39.406 38.460 0.205 0.000 1.446 123 Y HN 0.404 nan 8.280 nan 0.000 0.491 124 I N 0.677 121.393 120.570 0.244 0.000 2.841 124 I HA 0.640 4.809 4.170 -0.001 0.000 0.298 124 I C -1.922 174.457 176.117 0.437 0.000 1.304 124 I CA -1.023 60.369 61.300 0.153 0.000 1.019 124 I CB 2.142 40.067 38.000 -0.124 0.000 1.282 124 I HN 0.133 nan 8.210 nan 0.000 0.432 125 A N 5.955 129.051 122.820 0.460 0.000 2.488 125 A HA 0.636 4.955 4.320 -0.001 0.000 0.298 125 A C -1.704 176.192 177.584 0.519 0.000 1.044 125 A CA -0.497 51.821 52.037 0.468 0.000 0.693 125 A CB 1.675 20.842 19.000 0.278 0.000 1.272 125 A HN 0.585 nan 8.150 nan 0.000 0.402 126 L N 2.303 123.741 121.223 0.359 0.000 2.453 126 L HA 0.218 4.558 4.340 -0.001 0.000 0.272 126 L C 0.219 177.045 176.870 -0.072 0.000 1.182 126 L CA 0.156 54.918 54.840 -0.129 0.000 0.858 126 L CB 0.041 41.932 42.059 -0.279 0.000 1.120 126 L HN 0.719 nan 8.230 nan 0.000 0.474 127 N N 3.271 121.887 118.700 -0.140 0.000 2.424 127 N HA -0.024 4.715 4.740 -0.001 0.000 0.257 127 N C 0.740 176.171 175.510 -0.132 0.000 1.250 127 N CA -0.143 52.853 53.050 -0.090 0.000 0.946 127 N CB 0.605 39.051 38.487 -0.068 0.000 1.175 127 N HN 0.700 nan 8.380 nan 0.000 0.477 128 E N 0.720 120.850 120.200 -0.116 0.000 2.147 128 E HA -0.267 4.082 4.350 -0.001 0.000 0.199 128 E C 0.414 176.942 176.600 -0.120 0.000 1.005 128 E CA 1.945 58.260 56.400 -0.141 0.000 0.810 128 E CB -0.027 29.604 29.700 -0.115 0.000 0.736 128 E HN 0.662 nan 8.360 nan 0.000 0.460 129 D N -0.552 119.788 120.400 -0.100 0.000 2.378 129 D HA -0.152 4.487 4.640 -0.001 0.000 0.222 129 D C 0.627 176.863 176.300 -0.107 0.000 0.980 129 D CA 0.368 54.315 54.000 -0.087 0.000 0.907 129 D CB -0.019 40.740 40.800 -0.068 0.000 0.899 129 D HN 0.183 nan 8.370 nan 0.000 0.527 130 L N -1.006 120.128 121.223 -0.147 0.000 4.001 130 L HA -0.291 4.049 4.340 -0.001 0.000 0.413 130 L C 1.171 177.937 176.870 -0.172 0.000 1.185 130 L CA 1.587 56.329 54.840 -0.163 0.000 0.963 130 L CB -1.835 40.164 42.059 -0.100 0.000 1.976 130 L HN 0.596 nan 8.230 nan 0.000 0.939 131 K N -3.038 117.242 120.400 -0.199 0.000 2.590 131 K HA 0.261 4.580 4.320 -0.001 0.000 0.218 131 K C 0.447 176.911 176.600 -0.226 0.000 1.536 131 K CA 0.565 56.746 56.287 -0.176 0.000 1.013 131 K CB 0.701 33.159 32.500 -0.070 0.000 1.265 131 K HN 0.313 nan 8.250 nan 0.000 0.603 132 T N -0.869 113.542 114.554 -0.238 0.000 2.945 132 T HA 0.596 4.945 4.350 -0.001 0.000 0.286 132 T C -1.046 173.497 174.700 -0.262 0.000 1.025 132 T CA -0.634 61.367 62.100 -0.165 0.000 1.039 132 T CB 1.046 69.895 68.868 -0.031 0.000 1.068 132 T HN 0.251 nan 8.240 nan 0.000 0.497 133 W N 0.385 121.743 121.300 0.098 0.000 2.656 133 W HA 0.507 5.166 4.660 -0.001 0.000 0.327 133 W C -0.235 176.314 176.519 0.051 0.000 1.041 133 W CA -0.786 56.624 57.345 0.108 0.000 1.229 133 W CB 1.984 31.528 29.460 0.139 0.000 1.397 133 W HN 0.563 nan 8.180 nan 0.000 0.479 134 T N 2.984 117.717 114.554 0.298 0.000 2.767 134 T HA 0.611 4.961 4.350 -0.001 0.000 0.288 134 T C -0.271 174.496 174.700 0.110 0.000 0.963 134 T CA -0.294 61.904 62.100 0.162 0.000 1.019 134 T CB 0.721 69.662 68.868 0.122 0.000 0.923 134 T HN 0.459 nan 8.240 nan 0.000 0.468 135 A N 2.364 125.191 122.820 0.013 0.000 2.311 135 A HA 0.790 5.110 4.320 -0.001 0.000 0.306 135 A C 0.844 178.364 177.584 -0.105 0.000 1.189 135 A CA -0.593 51.373 52.037 -0.118 0.000 0.791 135 A CB 0.860 19.737 19.000 -0.206 0.000 1.172 135 A HN 0.908 nan 8.150 nan 0.000 0.481 136 A N 2.363 125.121 122.820 -0.103 0.000 1.861 136 A HA 0.201 4.521 4.320 -0.001 0.000 0.214 136 A C 0.696 178.251 177.584 -0.047 0.000 1.322 136 A CA 1.015 53.032 52.037 -0.034 0.000 0.601 136 A CB -0.754 18.262 19.000 0.026 0.000 0.966 136 A HN 0.705 nan 8.150 nan 0.000 0.471 137 D N -0.123 120.263 120.400 -0.024 0.000 2.406 137 D HA 0.099 4.738 4.640 -0.001 0.000 0.234 137 D C 1.502 177.747 176.300 -0.091 0.000 1.196 137 D CA 0.039 54.044 54.000 0.009 0.000 0.881 137 D CB 0.178 41.077 40.800 0.165 0.000 1.205 137 D HN 0.171 nan 8.370 nan 0.000 0.453 138 M N 0.857 120.412 119.600 -0.074 0.000 2.144 138 M HA -0.178 4.301 4.480 -0.001 0.000 0.260 138 M C 1.947 178.113 176.300 -0.224 0.000 1.067 138 M CA 1.394 56.617 55.300 -0.129 0.000 1.095 138 M CB -1.427 31.116 32.600 -0.095 0.000 1.365 138 M HN 0.490 nan 8.290 nan 0.000 0.406 139 A N 0.068 122.733 122.820 -0.258 0.000 2.015 139 A HA 0.124 4.443 4.320 -0.001 0.000 0.219 139 A C 2.420 179.742 177.584 -0.438 0.000 1.163 139 A CA 1.665 53.447 52.037 -0.426 0.000 0.646 139 A CB -0.700 17.835 19.000 -0.776 0.000 0.806 139 A HN 0.495 nan 8.150 nan 0.000 0.448 140 A N -0.995 121.555 122.820 -0.449 0.000 2.014 140 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 140 A C 2.000 179.230 177.584 -0.589 0.000 1.163 140 A CA 1.349 52.899 52.037 -0.812 0.000 0.652 140 A CB -0.356 18.020 19.000 -1.039 0.000 0.808 140 A HN 0.460 nan 8.150 nan 0.000 0.449 141 Q N 0.433 119.985 119.800 -0.412 0.000 2.082 141 Q HA -0.242 4.097 4.340 -0.001 0.000 0.211 141 Q C 2.158 177.939 176.000 -0.366 0.000 1.002 141 Q CA 1.900 57.510 55.803 -0.322 0.000 0.868 141 Q CB -0.924 27.672 28.738 -0.236 0.000 0.931 141 Q HN 0.867 nan 8.270 nan 0.000 0.414 142 I N -0.503 119.800 120.570 -0.445 0.000 2.315 142 I HA -0.167 4.003 4.170 -0.001 0.000 0.248 142 I C 1.492 177.319 176.117 -0.483 0.000 1.117 142 I CA 1.695 62.730 61.300 -0.441 0.000 1.404 142 I CB -1.364 36.328 38.000 -0.513 0.000 1.071 142 I HN 0.019 nan 8.210 nan 0.000 0.419 143 T N 1.907 116.080 114.554 -0.635 0.000 2.652 143 T HA -0.230 4.119 4.350 -0.001 0.000 0.267 143 T C 1.983 176.192 174.700 -0.819 0.000 1.039 143 T CA 2.299 63.924 62.100 -0.791 0.000 1.153 143 T CB -0.440 67.877 68.868 -0.917 0.000 0.863 143 T HN 0.445 nan 8.240 nan 0.000 0.428 144 R N 0.800 120.915 120.500 -0.641 0.000 2.097 144 R HA -0.148 4.191 4.340 -0.001 0.000 0.236 144 R C 2.601 178.778 176.300 -0.205 0.000 1.135 144 R CA 1.742 57.585 56.100 -0.428 0.000 0.934 144 R CB -0.195 29.957 30.300 -0.248 0.000 0.846 144 R HN 0.125 nan 8.270 nan 0.000 0.431 145 R N 0.795 121.188 120.500 -0.177 0.000 2.112 145 R HA -0.199 4.140 4.340 -0.001 0.000 0.242 145 R C 2.272 178.551 176.300 -0.034 0.000 1.137 145 R CA 2.406 58.457 56.100 -0.083 0.000 0.944 145 R CB -0.296 29.940 30.300 -0.107 0.000 0.857 145 R HN 0.226 nan 8.270 nan 0.000 0.435 146 K N -1.283 119.068 120.400 -0.082 0.000 2.063 146 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 146 K C 1.597 178.318 176.600 0.203 0.000 1.048 146 K CA 1.674 57.976 56.287 0.025 0.000 0.928 146 K CB -0.166 32.325 32.500 -0.016 0.000 0.713 146 K HN 0.221 nan 8.250 nan 0.000 0.442 147 W N 1.395 122.623 121.300 -0.121 0.000 2.518 147 W HA 0.049 4.708 4.660 -0.001 0.000 0.273 147 W C 1.633 178.208 176.519 0.093 0.000 1.247 147 W CA 0.432 57.728 57.345 -0.082 0.000 1.288 147 W CB -0.312 28.919 29.460 -0.382 0.000 1.107 147 W HN 0.232 nan 8.180 nan 0.000 0.586 148 E N -0.294 120.089 120.200 0.305 0.000 2.208 148 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 148 E C 1.917 178.634 176.600 0.195 0.000 0.988 148 E CA 0.972 57.551 56.400 0.299 0.000 0.828 148 E CB -0.022 29.819 29.700 0.235 0.000 0.763 148 E HN 0.100 nan 8.360 nan 0.000 0.478 149 Q N 0.295 120.184 119.800 0.148 0.000 2.050 149 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 149 Q C 2.037 178.101 176.000 0.106 0.000 0.980 149 Q CA 1.822 57.687 55.803 0.103 0.000 0.840 149 Q CB -0.011 28.771 28.738 0.075 0.000 0.898 149 Q HN 0.216 nan 8.270 nan 0.000 0.424 150 S N -1.468 114.310 115.700 0.130 0.000 2.575 150 S HA 0.194 4.663 4.470 -0.001 0.000 0.215 150 S C 0.984 175.640 174.600 0.094 0.000 0.966 150 S CA 0.304 58.557 58.200 0.089 0.000 0.911 150 S CB -0.050 63.188 63.200 0.064 0.000 0.780 150 S HN 0.535 nan 8.310 nan 0.000 0.514 151 G N 1.070 109.963 108.800 0.155 0.000 2.386 151 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.295 151 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.295 151 G C 0.827 175.828 174.900 0.168 0.000 0.979 151 G CA 0.209 45.413 45.100 0.173 0.000 1.193 151 G HN 1.089 nan 8.290 nan 0.000 0.508 152 A N 0.400 123.368 122.820 0.246 0.000 1.929 152 A HA 0.372 4.691 4.320 -0.001 0.000 0.216 152 A C 2.834 180.627 177.584 0.348 0.000 1.176 152 A CA 2.029 54.166 52.037 0.166 0.000 0.628 152 A CB -0.612 18.403 19.000 0.025 0.000 0.816 152 A HN 1.963 nan 8.150 nan 0.000 0.444 153 A N 0.023 123.163 122.820 0.532 0.000 1.986 153 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 153 A C 1.829 179.505 177.584 0.154 0.000 1.171 153 A CA 2.074 54.279 52.037 0.281 0.000 0.640 153 A CB -0.481 18.500 19.000 -0.033 0.000 0.811 153 A HN 0.552 nan 8.150 nan 0.000 0.451 154 E N -1.633 118.642 120.200 0.124 0.000 2.208 154 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 154 E C 1.779 178.410 176.600 0.051 0.000 0.988 154 E CA 1.209 57.651 56.400 0.069 0.000 0.828 154 E CB -0.294 29.443 29.700 0.061 0.000 0.763 154 E HN 0.901 nan 8.360 nan 0.000 0.478 155 H N -1.033 117.989 119.070 -0.080 0.000 2.363 155 H HA -0.076 4.479 4.556 -0.001 0.000 0.301 155 H C 1.296 176.530 175.328 -0.157 0.000 1.074 155 H CA 1.617 57.551 56.048 -0.191 0.000 1.354 155 H CB -0.058 29.479 29.762 -0.376 0.000 1.397 155 H HN 0.237 nan 8.280 nan 0.000 0.516 156 Y N 0.503 120.837 120.300 0.056 0.000 2.220 156 Y HA -0.100 4.449 4.550 -0.001 0.000 0.291 156 Y C 2.720 178.646 175.900 0.044 0.000 1.129 156 Y CA 1.199 59.335 58.100 0.060 0.000 1.161 156 Y CB -0.097 38.461 38.460 0.164 0.000 0.997 156 Y HN 0.154 nan 8.280 nan 0.000 0.522 157 K N 0.894 121.376 120.400 0.138 0.000 2.074 157 K HA -0.245 4.074 4.320 -0.001 0.000 0.209 157 K C 2.224 178.831 176.600 0.011 0.000 1.048 157 K CA 1.388 57.703 56.287 0.047 0.000 0.926 157 K CB -0.346 32.162 32.500 0.014 0.000 0.713 157 K HN 0.268 nan 8.250 nan 0.000 0.444 158 A N 0.255 123.072 122.820 -0.005 0.000 1.902 158 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 158 A C 2.099 179.679 177.584 -0.007 0.000 1.181 158 A CA 1.558 53.583 52.037 -0.021 0.000 0.623 158 A CB -0.891 18.083 19.000 -0.043 0.000 0.818 158 A HN 0.643 nan 8.150 nan 0.000 0.443 159 Y N 0.362 120.593 120.300 -0.115 0.000 2.184 159 Y HA -0.043 4.507 4.550 -0.001 0.000 0.290 159 Y C 1.869 177.772 175.900 0.005 0.000 1.129 159 Y CA 1.619 59.676 58.100 -0.072 0.000 1.144 159 Y CB -0.414 37.980 38.460 -0.111 0.000 0.995 159 Y HN 0.168 nan 8.280 nan 0.000 0.513 160 L N 0.110 121.215 121.223 -0.196 0.000 2.131 160 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 160 L C 2.265 178.997 176.870 -0.230 0.000 1.092 160 L CA 1.829 56.504 54.840 -0.274 0.000 0.759 160 L CB -0.405 41.642 42.059 -0.020 0.000 0.903 160 L HN 0.279 nan 8.230 nan 0.000 0.435 161 E N -0.828 119.286 120.200 -0.143 0.000 2.250 161 E HA -0.022 4.328 4.350 -0.001 0.000 0.192 161 E C 1.763 178.295 176.600 -0.113 0.000 0.986 161 E CA 0.574 56.911 56.400 -0.105 0.000 0.849 161 E CB 0.204 29.869 29.700 -0.059 0.000 0.797 161 E HN 0.477 nan 8.360 nan 0.000 0.482 162 G N 0.553 109.279 108.800 -0.123 0.000 2.543 162 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.221 162 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.221 162 G C 0.947 175.788 174.900 -0.099 0.000 1.902 162 G CA 0.022 45.072 45.100 -0.084 0.000 0.838 162 G HN 0.006 nan 8.290 nan 0.000 0.650 163 E N -0.027 120.157 120.200 -0.026 0.000 2.065 163 E HA -0.201 4.148 4.350 -0.001 0.000 0.201 163 E C 2.334 178.985 176.600 0.084 0.000 1.016 163 E CA 1.400 57.893 56.400 0.155 0.000 0.818 163 E CB -0.986 28.936 29.700 0.370 0.000 0.749 163 E HN 0.358 nan 8.360 nan 0.000 0.453 164 c N 0.305 118.703 118.600 -0.337 0.000 2.398 164 c HA -0.172 4.397 4.570 -0.001 0.000 0.276 164 c C 2.619 176.636 174.090 -0.121 0.000 1.222 164 c CA 1.111 57.276 56.329 -0.273 0.000 1.746 164 c CB -0.896 41.234 42.510 -0.632 0.000 2.039 164 c HN 0.286 nan 8.230 nan 0.000 0.470 165 V N 1.234 121.017 119.914 -0.218 0.000 2.261 165 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 165 V C 2.466 178.290 176.094 -0.450 0.000 1.047 165 V CA 2.574 64.674 62.300 -0.332 0.000 1.015 165 V CB -0.906 30.730 31.823 -0.311 0.000 0.642 165 V HN 0.631 nan 8.190 nan 0.000 0.446 166 E N -1.012 119.021 120.200 -0.278 0.000 2.051 166 E HA -0.266 4.084 4.350 -0.001 0.000 0.192 166 E C 2.060 178.462 176.600 -0.330 0.000 0.991 166 E CA 1.833 58.068 56.400 -0.275 0.000 0.799 166 E CB -0.319 29.206 29.700 -0.293 0.000 0.748 166 E HN 0.707 nan 8.360 nan 0.000 0.449 167 W N 1.003 122.160 121.300 -0.238 0.000 2.374 167 W HA -0.108 4.552 4.660 -0.001 0.000 0.288 167 W C 2.252 178.377 176.519 -0.656 0.000 1.218 167 W CA 0.250 57.328 57.345 -0.444 0.000 1.245 167 W CB -0.295 29.007 29.460 -0.263 0.000 1.126 167 W HN 0.114 nan 8.180 nan 0.000 0.545 168 L N -0.304 120.849 121.223 -0.115 0.000 2.056 168 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 168 L C 2.227 178.970 176.870 -0.212 0.000 1.078 168 L CA 2.163 56.944 54.840 -0.098 0.000 0.749 168 L CB -1.126 40.875 42.059 -0.097 0.000 0.901 168 L HN 0.100 nan 8.230 nan 0.000 0.433 169 H N -0.948 117.967 119.070 -0.257 0.000 2.319 169 H HA -0.240 4.315 4.556 -0.001 0.000 0.297 169 H C 2.377 177.598 175.328 -0.179 0.000 1.097 169 H CA 1.533 57.445 56.048 -0.228 0.000 1.285 169 H CB 0.000 29.755 29.762 -0.013 0.000 1.368 169 H HN 0.326 nan 8.280 nan 0.000 0.495 170 R N 0.378 120.794 120.500 -0.140 0.000 2.070 170 R HA -0.189 4.150 4.340 -0.001 0.000 0.233 170 R C 1.789 178.056 176.300 -0.055 0.000 1.137 170 R CA 1.734 57.731 56.100 -0.172 0.000 0.945 170 R CB -0.259 29.823 30.300 -0.364 0.000 0.845 170 R HN 0.292 nan 8.270 nan 0.000 0.430 171 Y N 0.983 121.319 120.300 0.061 0.000 2.224 171 Y HA -0.176 4.373 4.550 -0.001 0.000 0.289 171 Y C 2.186 177.909 175.900 -0.295 0.000 1.146 171 Y CA 0.888 59.001 58.100 0.022 0.000 1.182 171 Y CB -0.674 37.802 38.460 0.027 0.000 0.983 171 Y HN 0.076 nan 8.280 nan 0.000 0.524 172 L N 0.454 121.562 121.223 -0.191 0.000 2.012 172 L HA -0.275 4.065 4.340 -0.001 0.000 0.210 172 L C 2.445 179.193 176.870 -0.204 0.000 1.073 172 L CA 2.062 56.681 54.840 -0.368 0.000 0.748 172 L CB -0.555 41.071 42.059 -0.723 0.000 0.891 172 L HN 0.308 nan 8.230 nan 0.000 0.431 173 K N -0.949 119.431 120.400 -0.034 0.000 2.217 173 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 173 K C 1.516 178.094 176.600 -0.036 0.000 1.051 173 K CA 1.218 57.521 56.287 0.027 0.000 0.952 173 K CB -0.350 32.201 32.500 0.084 0.000 0.736 173 K HN 0.258 nan 8.250 nan 0.000 0.453 174 N N 1.359 120.035 118.700 -0.041 0.000 2.331 174 N HA -0.024 4.715 4.740 -0.001 0.000 0.180 174 N C 1.036 176.423 175.510 -0.204 0.000 1.019 174 N CA 1.090 54.149 53.050 0.016 0.000 0.881 174 N CB -0.228 38.408 38.487 0.250 0.000 0.972 174 N HN 0.355 nan 8.380 nan 0.000 0.435 181 R N 1.468 122.059 120.500 0.151 0.000 2.582 181 R HA 0.682 5.022 4.340 -0.001 0.000 0.271 181 R C -0.356 176.095 176.300 0.252 0.000 1.078 181 R CA 0.496 56.698 56.100 0.171 0.000 1.127 181 R CB 0.798 31.188 30.300 0.149 0.000 1.038 181 R HN 0.128 nan 8.270 nan 0.000 0.500 182 T N -1.009 113.684 114.554 0.231 0.000 2.906 182 T HA 0.379 4.729 4.350 -0.001 0.000 0.295 182 T C -1.036 173.833 174.700 0.281 0.000 1.075 182 T CA -1.089 61.190 62.100 0.298 0.000 1.005 182 T CB 1.975 70.980 68.868 0.228 0.000 1.136 182 T HN 0.588 nan 8.240 nan 0.000 0.498 183 D N 1.541 122.141 120.400 0.333 0.000 2.505 183 D HA 0.348 4.987 4.640 -0.001 0.000 0.250 183 D C -0.300 176.104 176.300 0.173 0.000 1.164 183 D CA -0.376 53.760 54.000 0.227 0.000 0.870 183 D CB 1.991 42.921 40.800 0.217 0.000 1.160 183 D HN 0.517 nan 8.370 nan 0.000 0.549 184 S N 2.983 118.762 115.700 0.131 0.000 2.561 184 S HA 0.053 4.523 4.470 -0.001 0.000 0.294 184 S C -2.032 172.593 174.600 0.041 0.000 1.294 184 S CA -0.548 57.694 58.200 0.070 0.000 1.055 184 S CB 0.318 63.561 63.200 0.072 0.000 0.819 184 S HN 0.359 nan 8.310 nan 0.000 0.503 185 P HA 0.160 nan 4.420 nan 0.000 0.271 185 P C -0.970 176.387 177.300 0.094 0.000 1.218 185 P CA -0.334 62.818 63.100 0.086 0.000 0.780 185 P CB 0.493 32.127 31.700 -0.110 0.000 0.901 186 K N 1.547 122.040 120.400 0.155 0.000 2.183 186 K HA 0.678 4.997 4.320 -0.001 0.000 0.274 186 K C -0.138 176.568 176.600 0.177 0.000 1.009 186 K CA -0.635 55.733 56.287 0.136 0.000 0.888 186 K CB 1.902 34.481 32.500 0.132 0.000 1.078 186 K HN 0.494 nan 8.250 nan 0.000 0.459 187 A N 3.107 126.013 122.820 0.143 0.000 2.384 187 A HA 0.702 5.022 4.320 -0.001 0.000 0.312 187 A C -0.817 176.893 177.584 0.210 0.000 1.113 187 A CA -0.625 51.500 52.037 0.147 0.000 0.779 187 A CB 1.129 20.158 19.000 0.050 0.000 1.307 187 A HN 1.007 nan 8.150 nan 0.000 0.436 188 H N -1.533 117.653 119.070 0.194 0.000 2.932 188 H HA 0.701 5.256 4.556 -0.001 0.000 0.307 188 H C -2.292 173.232 175.328 0.326 0.000 1.391 188 H CA -0.598 55.564 56.048 0.190 0.000 1.130 188 H CB 0.984 30.824 29.762 0.129 0.000 1.836 188 H HN 1.167 nan 8.280 nan 0.000 0.522 189 V N 1.548 121.700 119.914 0.396 0.000 2.686 189 V HA 0.508 4.628 4.120 -0.001 0.000 0.306 189 V C -0.298 176.128 176.094 0.553 0.000 1.065 189 V CA 0.295 62.864 62.300 0.449 0.000 0.894 189 V CB 1.700 33.806 31.823 0.473 0.000 1.004 189 V HN 1.224 nan 8.190 nan 0.000 0.424 190 T N 2.580 117.405 114.554 0.452 0.000 2.934 190 T HA 0.599 4.949 4.350 -0.001 0.000 0.283 190 T C -0.646 173.945 174.700 -0.182 0.000 1.005 190 T CA -0.329 61.888 62.100 0.195 0.000 1.041 190 T CB 1.283 70.260 68.868 0.181 0.000 1.042 190 T HN 0.952 nan 8.240 nan 0.000 0.505 191 H N 0.318 119.084 119.070 -0.507 0.000 2.762 191 H HA 0.418 4.973 4.556 -0.001 0.000 0.310 191 H C -1.155 173.887 175.328 -0.478 0.000 1.004 191 H CA -0.593 55.094 56.048 -0.601 0.000 1.267 191 H CB 0.312 29.604 29.762 -0.783 0.000 1.437 191 H HN 0.865 nan 8.280 nan 0.000 0.498 192 H N 5.714 124.573 119.070 -0.351 0.000 2.854 192 H HA 0.233 4.788 4.556 -0.001 0.000 0.275 192 H C -2.462 172.687 175.328 -0.298 0.000 1.198 192 H CA -2.474 53.429 56.048 -0.242 0.000 1.489 192 H CB 0.919 30.591 29.762 -0.150 0.000 1.519 192 H HN 0.552 nan 8.280 nan 0.000 0.503 193 P HA -0.145 nan 4.420 nan 0.000 0.252 193 P C 0.615 177.847 177.300 -0.114 0.000 1.147 193 P CA 0.493 63.486 63.100 -0.178 0.000 0.779 193 P CB 0.695 32.328 31.700 -0.111 0.000 0.733 194 R N 2.195 122.616 120.500 -0.131 0.000 1.909 194 R HA 0.162 4.501 4.340 -0.001 0.000 0.173 194 R C 1.231 177.484 176.300 -0.078 0.000 1.536 194 R CA 0.585 56.625 56.100 -0.099 0.000 1.352 194 R CB -0.412 29.819 30.300 -0.115 0.000 0.888 194 R HN 0.391 nan 8.270 nan 0.000 0.503 195 S N 0.276 115.930 115.700 -0.076 0.000 2.496 195 S HA 0.149 4.619 4.470 -0.001 0.000 0.260 195 S C -0.935 173.629 174.600 -0.060 0.000 1.122 195 S CA -0.527 57.637 58.200 -0.059 0.000 1.019 195 S CB 0.184 63.355 63.200 -0.049 0.000 1.226 195 S HN 0.309 nan 8.310 nan 0.000 0.502 196 K N 1.535 121.906 120.400 -0.048 0.000 2.366 196 K HA 0.085 4.404 4.320 -0.001 0.000 0.272 196 K C 0.724 177.291 176.600 -0.055 0.000 1.151 196 K CA 0.989 57.249 56.287 -0.044 0.000 1.173 196 K CB -1.515 30.965 32.500 -0.033 0.000 0.853 196 K HN 1.045 nan 8.250 nan 0.000 0.473 197 G N 2.888 111.654 108.800 -0.057 0.000 2.341 197 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.292 197 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.292 197 G C -0.410 174.434 174.900 -0.095 0.000 1.021 197 G CA 0.541 45.603 45.100 -0.064 0.000 0.905 197 G HN 0.771 nan 8.290 nan 0.000 0.508 198 E N -0.286 119.840 120.200 -0.123 0.000 3.386 198 E HA 0.286 4.635 4.350 -0.001 0.000 0.236 198 E C 0.540 177.003 176.600 -0.228 0.000 1.227 198 E CA -0.579 55.723 56.400 -0.163 0.000 0.970 198 E CB 1.288 30.911 29.700 -0.129 0.000 1.343 198 E HN 0.505 nan 8.360 nan 0.000 0.397 199 V N -0.067 119.658 119.914 -0.316 0.000 2.557 199 V HA 0.042 4.162 4.120 -0.001 0.000 0.301 199 V C 0.677 176.523 176.094 -0.414 0.000 1.026 199 V CA -0.028 62.000 62.300 -0.453 0.000 1.137 199 V CB 0.577 31.926 31.823 -0.790 0.000 0.917 199 V HN 0.312 nan 8.190 nan 0.000 0.484 200 T N 7.267 121.623 114.554 -0.330 0.000 2.779 200 T HA 0.418 4.767 4.350 -0.001 0.000 0.296 200 T C 0.000 174.483 174.700 -0.361 0.000 0.938 200 T CA -0.147 61.783 62.100 -0.284 0.000 1.119 200 T CB -0.111 68.673 68.868 -0.139 0.000 0.891 200 T HN 0.546 nan 8.240 nan 0.000 0.526 201 L N 4.652 125.622 121.223 -0.422 0.000 2.276 201 L HA 0.561 4.900 4.340 -0.001 0.000 0.286 201 L C 0.421 177.213 176.870 -0.130 0.000 1.061 201 L CA -0.677 53.946 54.840 -0.362 0.000 0.807 201 L CB 1.046 42.716 42.059 -0.649 0.000 1.177 201 L HN 0.448 nan 8.230 nan 0.000 0.429 202 R N 2.616 123.145 120.500 0.048 0.000 2.439 202 R HA 0.386 4.725 4.340 -0.001 0.000 0.310 202 R C -1.261 175.182 176.300 0.238 0.000 0.955 202 R CA -0.261 55.884 56.100 0.074 0.000 0.853 202 R CB 1.437 31.645 30.300 -0.153 0.000 1.171 202 R HN 0.688 nan 8.270 nan 0.000 0.449 203 c N 6.341 125.120 118.600 0.299 0.000 2.295 203 c HA 0.628 5.198 4.570 -0.001 0.000 0.331 203 c C -1.123 172.943 174.090 -0.040 0.000 1.280 203 c CA -0.548 55.869 56.329 0.146 0.000 1.746 203 c CB -0.499 41.951 42.510 -0.100 0.000 2.328 203 c HN 0.906 nan 8.230 nan 0.000 0.521 204 W N 4.056 125.318 121.300 -0.064 0.000 2.606 204 W HA 0.651 5.311 4.660 -0.001 0.000 0.332 204 W C -0.101 176.411 176.519 -0.011 0.000 1.052 204 W CA -0.351 56.975 57.345 -0.033 0.000 1.223 204 W CB 1.598 30.843 29.460 -0.358 0.000 1.383 204 W HN 0.916 nan 8.180 nan 0.000 0.524 205 A N 3.862 126.902 122.820 0.367 0.000 2.356 205 A HA 0.929 5.248 4.320 -0.001 0.000 0.310 205 A C -1.492 176.436 177.584 0.572 0.000 1.075 205 A CA -0.621 51.621 52.037 0.340 0.000 0.746 205 A CB 0.890 19.955 19.000 0.109 0.000 1.221 205 A HN 0.688 nan 8.150 nan 0.000 0.443 206 L N 0.961 122.472 121.223 0.480 0.000 2.350 206 L HA 0.707 5.046 4.340 -0.001 0.000 0.260 206 L C 1.169 178.197 176.870 0.263 0.000 1.015 206 L CA -0.270 54.788 54.840 0.363 0.000 0.821 206 L CB 2.136 44.365 42.059 0.283 0.000 1.370 206 L HN 1.321 nan 8.230 nan 0.000 0.416 207 G N 1.381 110.228 108.800 0.077 0.000 2.203 207 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.263 207 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.263 207 G C -0.231 174.722 174.900 0.089 0.000 1.012 207 G CA 0.737 45.864 45.100 0.044 0.000 0.749 207 G HN 0.540 nan 8.290 nan 0.000 0.512 208 F N -1.459 118.548 119.950 0.094 0.000 2.399 208 F HA 0.849 5.375 4.527 -0.001 0.000 0.328 208 F C -0.193 175.761 175.800 0.256 0.000 1.084 208 F CA -2.598 55.403 58.000 0.002 0.000 1.053 208 F CB 1.123 39.918 39.000 -0.341 0.000 1.209 208 F HN 0.165 nan 8.300 nan 0.000 0.502 209 Y N 2.382 122.884 120.300 0.336 0.000 2.442 209 Y HA 0.515 5.064 4.550 -0.001 0.000 0.330 209 Y C -2.998 173.183 175.900 0.470 0.000 1.100 209 Y CA -2.633 55.707 58.100 0.401 0.000 1.034 209 Y CB 2.171 40.793 38.460 0.271 0.000 1.285 209 Y HN 0.443 nan 8.280 nan 0.000 0.440 210 P HA 0.246 nan 4.420 nan 0.000 0.282 210 P C -0.093 177.165 177.300 -0.069 0.000 1.286 210 P CA 0.589 63.224 63.100 -0.776 0.000 0.777 210 P CB 0.728 32.071 31.700 -0.595 0.000 1.184 211 A N -0.865 121.724 122.820 -0.385 0.000 2.014 211 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 211 A C 0.228 177.800 177.584 -0.021 0.000 1.163 211 A CA 1.031 52.788 52.037 -0.467 0.000 0.652 211 A CB -1.601 16.715 19.000 -1.139 0.000 0.808 211 A HN 0.577 nan 8.150 nan 0.000 0.449 212 D N -0.617 119.723 120.400 -0.098 0.000 2.487 212 D HA 0.428 5.067 4.640 -0.001 0.000 0.243 212 D C -0.369 175.910 176.300 -0.035 0.000 1.154 212 D CA 0.948 54.891 54.000 -0.096 0.000 0.876 212 D CB 0.716 41.415 40.800 -0.167 0.000 1.161 212 D HN 0.380 nan 8.370 nan 0.000 0.478 213 I N 0.795 121.327 120.570 -0.063 0.000 2.882 213 I HA 0.271 4.441 4.170 -0.001 0.000 0.298 213 I C -1.423 174.640 176.117 -0.090 0.000 1.462 213 I CA -0.316 60.925 61.300 -0.098 0.000 1.000 213 I CB 2.164 39.943 38.000 -0.368 0.000 1.340 213 I HN 0.260 nan 8.210 nan 0.000 0.462 214 T N 6.266 120.794 114.554 -0.044 0.000 2.886 214 T HA 0.640 4.989 4.350 -0.001 0.000 0.292 214 T C -1.070 173.657 174.700 0.045 0.000 1.012 214 T CA -0.487 61.590 62.100 -0.038 0.000 0.982 214 T CB 1.610 70.394 68.868 -0.139 0.000 1.018 214 T HN 0.306 nan 8.240 nan 0.000 0.451 215 L N 3.117 124.332 121.223 -0.015 0.000 2.385 215 L HA 0.788 5.128 4.340 -0.001 0.000 0.273 215 L C 0.195 177.040 176.870 -0.041 0.000 0.990 215 L CA -0.878 53.939 54.840 -0.039 0.000 0.821 215 L CB 2.266 44.266 42.059 -0.099 0.000 1.279 215 L HN 0.812 nan 8.230 nan 0.000 0.412 216 T N -2.492 112.023 114.554 -0.066 0.000 2.896 216 T HA 0.589 4.938 4.350 -0.001 0.000 0.297 216 T C -1.380 173.227 174.700 -0.155 0.000 1.108 216 T CA -0.714 61.371 62.100 -0.025 0.000 1.004 216 T CB 1.553 70.463 68.868 0.072 0.000 1.159 216 T HN 0.423 nan 8.240 nan 0.000 0.499 217 W N 0.755 122.110 121.300 0.090 0.000 2.573 217 W HA 0.598 5.258 4.660 -0.001 0.000 0.326 217 W C 0.001 176.571 176.519 0.085 0.000 1.049 217 W CA -0.622 56.788 57.345 0.108 0.000 1.220 217 W CB 2.049 31.589 29.460 0.132 0.000 1.373 217 W HN 0.620 nan 8.180 nan 0.000 0.507 218 Q N 2.974 123.013 119.800 0.397 0.000 2.309 218 Q HA 0.313 4.652 4.340 -0.001 0.000 0.270 218 Q C -1.154 174.875 176.000 0.049 0.000 1.023 218 Q CA -1.156 54.757 55.803 0.184 0.000 0.758 218 Q CB 2.034 30.837 28.738 0.108 0.000 1.247 218 Q HN 0.321 nan 8.270 nan 0.000 0.455 219 L N 4.290 125.454 121.223 -0.098 0.000 2.302 219 L HA 0.318 4.657 4.340 -0.001 0.000 0.285 219 L C -0.515 176.253 176.870 -0.170 0.000 1.090 219 L CA 0.422 55.055 54.840 -0.345 0.000 0.866 219 L CB -0.337 41.474 42.059 -0.414 0.000 1.244 219 L HN 0.789 nan 8.230 nan 0.000 0.435 220 N N 3.888 122.509 118.700 -0.132 0.000 2.771 220 N HA -0.145 4.594 4.740 -0.001 0.000 0.249 220 N C 0.988 176.480 175.510 -0.030 0.000 1.069 220 N CA 1.330 54.340 53.050 -0.067 0.000 0.688 220 N CB -1.026 37.418 38.487 -0.071 0.000 0.928 220 N HN 1.219 nan 8.380 nan 0.000 0.551 221 G N -0.644 108.150 108.800 -0.011 0.000 2.435 221 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.245 221 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.245 221 G C 0.064 174.971 174.900 0.011 0.000 1.073 221 G CA 0.890 45.994 45.100 0.006 0.000 0.638 221 G HN 0.843 nan 8.290 nan 0.000 0.521 222 E N 1.376 121.575 120.200 -0.000 0.000 2.398 222 E HA 0.429 4.778 4.350 -0.001 0.000 0.263 222 E C 0.118 176.735 176.600 0.029 0.000 1.046 222 E CA -0.024 56.381 56.400 0.008 0.000 0.908 222 E CB 0.330 30.029 29.700 -0.003 0.000 0.963 222 E HN 0.428 nan 8.360 nan 0.000 0.431 223 E N 4.201 124.425 120.200 0.040 0.000 2.081 223 E HA 0.161 4.510 4.350 -0.001 0.000 0.276 223 E C -0.936 175.709 176.600 0.075 0.000 0.950 223 E CA -0.702 55.737 56.400 0.065 0.000 0.776 223 E CB 0.507 30.237 29.700 0.049 0.000 1.094 223 E HN 0.451 nan 8.360 nan 0.000 0.402 224 L N 5.225 126.519 121.223 0.119 0.000 2.391 224 L HA 0.119 4.458 4.340 -0.001 0.000 0.249 224 L C 0.723 177.671 176.870 0.129 0.000 1.308 224 L CA 0.472 55.386 54.840 0.122 0.000 1.209 224 L CB -0.016 42.139 42.059 0.160 0.000 1.401 224 L HN 0.581 nan 8.230 nan 0.000 0.416 225 T N -0.906 113.699 114.554 0.086 0.000 3.317 225 T HA 0.004 4.353 4.350 -0.001 0.000 0.250 225 T C 0.724 175.458 174.700 0.057 0.000 1.106 225 T CA 0.104 62.246 62.100 0.070 0.000 0.986 225 T CB -0.455 68.434 68.868 0.035 0.000 1.010 225 T HN 0.298 nan 8.240 nan 0.000 0.560 226 Q N 2.027 121.866 119.800 0.064 0.000 2.462 226 Q HA 0.312 4.651 4.340 -0.001 0.000 0.247 226 Q C -0.770 175.258 176.000 0.047 0.000 1.044 226 Q CA -0.199 55.632 55.803 0.047 0.000 0.803 226 Q CB -0.113 28.650 28.738 0.042 0.000 1.190 226 Q HN 0.109 nan 8.270 nan 0.000 0.507 227 D N 1.905 122.328 120.400 0.039 0.000 2.835 227 D HA -0.186 4.453 4.640 -0.001 0.000 0.230 227 D C -0.685 175.640 176.300 0.041 0.000 1.130 227 D CA 1.491 55.511 54.000 0.033 0.000 0.738 227 D CB -0.943 39.870 40.800 0.022 0.000 1.090 227 D HN 0.768 nan 8.370 nan 0.000 0.433 228 M N -1.978 117.661 119.600 0.066 0.000 2.494 228 M HA 0.614 5.093 4.480 -0.001 0.000 0.300 228 M C 0.086 176.443 176.300 0.095 0.000 1.189 228 M CA -0.387 54.969 55.300 0.093 0.000 0.982 228 M CB 1.681 34.385 32.600 0.174 0.000 1.534 228 M HN -0.068 nan 8.290 nan 0.000 0.488 229 E N 0.952 121.237 120.200 0.141 0.000 2.195 229 E HA 0.591 4.940 4.350 -0.001 0.000 0.271 229 E C -1.967 174.649 176.600 0.026 0.000 0.923 229 E CA -0.774 55.696 56.400 0.115 0.000 0.790 229 E CB 2.077 31.889 29.700 0.187 0.000 1.155 229 E HN 0.672 nan 8.360 nan 0.000 0.402 230 L N 2.884 124.016 121.223 -0.152 0.000 2.313 230 L HA 0.481 4.821 4.340 -0.001 0.000 0.268 230 L C -0.757 175.750 176.870 -0.604 0.000 1.010 230 L CA -0.801 53.837 54.840 -0.336 0.000 0.814 230 L CB 1.969 43.917 42.059 -0.186 0.000 1.304 230 L HN 0.378 nan 8.230 nan 0.000 0.441 231 V N -1.438 117.999 119.914 -0.796 0.000 2.769 231 V HA 0.537 4.656 4.120 -0.001 0.000 0.312 231 V C -0.181 175.730 176.094 -0.306 0.000 1.061 231 V CA -0.998 60.960 62.300 -0.571 0.000 0.931 231 V CB 1.554 32.935 31.823 -0.737 0.000 1.010 231 V HN 0.786 nan 8.190 nan 0.000 0.433 232 E N 1.842 121.941 120.200 -0.169 0.000 2.568 232 E HA 0.027 4.376 4.350 -0.001 0.000 0.262 232 E C -0.004 176.575 176.600 -0.036 0.000 0.961 232 E CA 0.080 56.434 56.400 -0.077 0.000 0.945 232 E CB 0.492 30.173 29.700 -0.033 0.000 0.924 232 E HN 0.881 nan 8.360 nan 0.000 0.467 233 T N 4.919 119.483 114.554 0.017 0.000 2.934 233 T HA 0.057 4.407 4.350 -0.001 0.000 0.306 233 T C -0.020 174.798 174.700 0.195 0.000 1.042 233 T CA 0.285 62.459 62.100 0.123 0.000 1.145 233 T CB 0.148 69.090 68.868 0.123 0.000 0.982 233 T HN 0.446 nan 8.240 nan 0.000 0.544 234 R N 3.195 123.859 120.500 0.274 0.000 2.686 234 R HA 0.613 4.952 4.340 -0.001 0.000 0.286 234 R C -3.161 173.282 176.300 0.239 0.000 0.969 234 R CA -2.456 53.794 56.100 0.249 0.000 0.898 234 R CB 1.204 31.593 30.300 0.147 0.000 1.183 234 R HN 0.259 nan 8.270 nan 0.000 0.456 235 P HA 0.055 nan 4.420 nan 0.000 0.276 235 P C -0.115 177.026 177.300 -0.264 0.000 1.230 235 P CA -0.203 62.613 63.100 -0.474 0.000 0.776 235 P CB 1.678 33.146 31.700 -0.386 0.000 0.888 236 A N 3.243 125.869 122.820 -0.322 0.000 2.014 236 A HA 0.239 4.558 4.320 -0.001 0.000 0.218 236 A C 1.736 179.237 177.584 -0.139 0.000 1.163 236 A CA 1.626 53.564 52.037 -0.164 0.000 0.652 236 A CB -1.269 17.638 19.000 -0.156 0.000 0.808 236 A HN 0.694 nan 8.150 nan 0.000 0.449 237 G N 0.045 108.729 108.800 -0.194 0.000 2.254 237 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.225 237 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.225 237 G C 0.464 175.287 174.900 -0.128 0.000 1.003 237 G CA 0.787 45.806 45.100 -0.134 0.000 0.622 237 G HN 0.852 nan 8.290 nan 0.000 0.507 238 D N 0.562 120.879 120.400 -0.138 0.000 2.395 238 D HA 0.446 5.085 4.640 -0.001 0.000 0.226 238 D C 1.739 177.959 176.300 -0.133 0.000 1.146 238 D CA 0.731 54.664 54.000 -0.111 0.000 0.830 238 D CB -0.314 40.436 40.800 -0.083 0.000 0.958 238 D HN 1.646 nan 8.370 nan 0.000 0.501 239 G N -0.087 108.600 108.800 -0.188 0.000 2.284 239 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.230 239 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.230 239 G C 0.678 175.462 174.900 -0.194 0.000 1.021 239 G CA 0.496 45.478 45.100 -0.196 0.000 0.619 239 G HN 0.814 nan 8.290 nan 0.000 0.510 240 T N -1.613 112.825 114.554 -0.194 0.000 2.867 240 T HA 0.786 5.136 4.350 -0.001 0.000 0.286 240 T C -0.019 174.419 174.700 -0.437 0.000 1.022 240 T CA -0.298 61.727 62.100 -0.125 0.000 0.933 240 T CB 1.905 70.729 68.868 -0.073 0.000 1.280 240 T HN 0.550 nan 8.240 nan 0.000 0.566 241 F N -0.484 119.197 119.950 -0.449 0.000 2.664 241 F HA 0.582 5.108 4.527 -0.001 0.000 0.317 241 F C -0.394 174.893 175.800 -0.855 0.000 1.108 241 F CA -0.922 56.726 58.000 -0.587 0.000 0.957 241 F CB 2.437 41.069 39.000 -0.612 0.000 1.365 241 F HN 0.715 nan 8.300 nan 0.000 0.475 242 Q N 0.921 120.654 119.800 -0.111 0.000 2.462 242 Q HA 0.688 5.027 4.340 -0.001 0.000 0.285 242 Q C -1.709 174.555 176.000 0.439 0.000 1.035 242 Q CA -1.370 54.567 55.803 0.223 0.000 0.799 242 Q CB 3.794 32.704 28.738 0.287 0.000 1.452 242 Q HN 0.535 nan 8.270 nan 0.000 0.404 243 K N 0.837 121.536 120.400 0.499 0.000 2.575 243 K HA 0.570 4.889 4.320 -0.001 0.000 0.279 243 K C -1.988 174.699 176.600 0.146 0.000 0.969 243 K CA -0.642 55.775 56.287 0.217 0.000 0.868 243 K CB 2.058 34.672 32.500 0.190 0.000 1.457 243 K HN 0.786 nan 8.250 nan 0.000 0.426 244 W N 0.559 121.780 121.300 -0.131 0.000 3.118 244 W HA 0.814 5.473 4.660 -0.001 0.000 0.328 244 W C -2.076 174.321 176.519 -0.203 0.000 1.239 244 W CA -1.041 56.093 57.345 -0.352 0.000 1.176 244 W CB 1.298 30.132 29.460 -1.044 0.000 1.433 244 W HN 0.711 nan 8.180 nan 0.000 0.562 245 A N 2.153 125.171 122.820 0.330 0.000 2.427 245 A HA 0.676 4.995 4.320 -0.001 0.000 0.298 245 A C -0.880 177.094 177.584 0.650 0.000 1.036 245 A CA -0.439 51.820 52.037 0.370 0.000 0.701 245 A CB 1.526 20.630 19.000 0.172 0.000 1.250 245 A HN 0.959 nan 8.150 nan 0.000 0.412 246 S N 0.875 116.912 115.700 0.562 0.000 2.513 246 S HA 0.851 5.320 4.470 -0.001 0.000 0.299 246 S C -0.300 174.310 174.600 0.017 0.000 1.087 246 S CA -0.198 58.175 58.200 0.289 0.000 1.012 246 S CB 1.293 64.595 63.200 0.170 0.000 1.044 246 S HN 1.979 nan 8.310 nan 0.000 0.485 247 V N -0.185 119.483 119.914 -0.409 0.000 2.914 247 V HA 0.870 4.989 4.120 -0.001 0.000 0.314 247 V C -0.547 175.300 176.094 -0.412 0.000 1.084 247 V CA -1.042 61.007 62.300 -0.418 0.000 0.963 247 V CB 1.388 32.848 31.823 -0.605 0.000 1.025 247 V HN 0.840 nan 8.190 nan 0.000 0.432 248 V N 3.398 123.145 119.914 -0.280 0.000 2.370 248 V HA 0.830 4.950 4.120 -0.001 0.000 0.279 248 V C 0.239 176.149 176.094 -0.307 0.000 1.029 248 V CA -0.101 62.038 62.300 -0.268 0.000 0.870 248 V CB 0.666 32.393 31.823 -0.160 0.000 0.984 248 V HN 1.277 nan 8.190 nan 0.000 0.451 249 V N 2.263 121.935 119.914 -0.403 0.000 3.202 249 V HA 0.793 4.912 4.120 -0.001 0.000 0.306 249 V C -2.931 172.967 176.094 -0.326 0.000 1.283 249 V CA -2.517 59.512 62.300 -0.451 0.000 1.065 249 V CB 2.582 33.786 31.823 -1.031 0.000 1.079 249 V HN 0.624 nan 8.190 nan 0.000 0.448 250 P HA 0.387 nan 4.420 nan 0.000 0.282 250 P C -0.390 176.825 177.300 -0.142 0.000 1.262 250 P CA -0.200 62.820 63.100 -0.134 0.000 0.773 250 P CB 1.166 32.838 31.700 -0.047 0.000 0.879 251 L N 0.997 122.136 121.223 -0.140 0.000 2.466 251 L HA 0.695 5.034 4.340 -0.001 0.000 0.257 251 L C 1.340 178.196 176.870 -0.023 0.000 1.189 251 L CA 0.608 55.380 54.840 -0.113 0.000 0.813 251 L CB -0.178 41.784 42.059 -0.161 0.000 1.118 251 L HN 0.681 nan 8.230 nan 0.000 0.471 252 G N 0.751 109.572 108.800 0.035 0.000 2.454 252 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.225 252 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.225 252 G C 0.630 175.589 174.900 0.099 0.000 1.138 252 G CA 0.342 45.485 45.100 0.071 0.000 0.667 252 G HN 0.664 nan 8.290 nan 0.000 0.512 253 K N 1.134 121.585 120.400 0.084 0.000 2.805 253 K HA 0.404 4.723 4.320 -0.001 0.000 0.227 253 K C 0.482 177.196 176.600 0.190 0.000 1.207 253 K CA -0.112 56.256 56.287 0.135 0.000 1.153 253 K CB 0.635 33.216 32.500 0.134 0.000 1.688 253 K HN 0.413 nan 8.250 nan 0.000 0.467 254 E N 0.120 120.445 120.200 0.208 0.000 2.400 254 E HA -0.076 4.273 4.350 -0.001 0.000 0.195 254 E C 1.117 177.921 176.600 0.341 0.000 1.012 254 E CA 0.456 57.013 56.400 0.260 0.000 0.875 254 E CB 0.403 30.319 29.700 0.361 0.000 0.859 254 E HN 0.263 nan 8.360 nan 0.000 0.498 255 Q N 0.384 120.349 119.800 0.276 0.000 2.167 255 Q HA -0.051 4.289 4.340 -0.001 0.000 0.202 255 Q C 1.356 177.489 176.000 0.222 0.000 0.970 255 Q CA 0.882 56.818 55.803 0.222 0.000 0.855 255 Q CB -0.126 28.702 28.738 0.149 0.000 0.911 255 Q HN 0.132 nan 8.270 nan 0.000 0.438 256 N N -0.470 118.382 118.700 0.254 0.000 2.348 256 N HA -0.114 4.625 4.740 -0.001 0.000 0.185 256 N C -0.595 174.929 175.510 0.022 0.000 1.019 256 N CA 0.918 54.055 53.050 0.145 0.000 0.880 256 N CB 0.042 38.632 38.487 0.170 0.000 0.965 256 N HN 0.282 nan 8.380 nan 0.000 0.437 257 Y N -1.138 119.255 120.300 0.154 0.000 2.409 257 Y HA 0.459 5.009 4.550 -0.001 0.000 0.339 257 Y C 0.575 176.703 175.900 0.381 0.000 1.033 257 Y CA -0.939 57.301 58.100 0.234 0.000 1.094 257 Y CB 1.997 40.530 38.460 0.121 0.000 1.210 257 Y HN -0.320 nan 8.280 nan 0.000 0.456 258 T N 1.815 116.713 114.554 0.574 0.000 2.952 258 T HA 0.453 4.802 4.350 -0.001 0.000 0.305 258 T C -1.500 173.267 174.700 0.112 0.000 1.064 258 T CA -0.552 61.766 62.100 0.363 0.000 1.008 258 T CB 0.734 69.701 68.868 0.164 0.000 1.078 258 T HN 0.867 nan 8.240 nan 0.000 0.459 259 c N 5.090 123.497 118.600 -0.322 0.000 2.376 259 c HA 0.853 5.422 4.570 -0.001 0.000 0.335 259 c C -0.179 173.682 174.090 -0.382 0.000 1.229 259 c CA -0.489 55.348 56.329 -0.819 0.000 1.867 259 c CB -0.057 41.671 42.510 -1.305 0.000 2.319 259 c HN 1.052 nan 8.230 nan 0.000 0.515 260 R N 3.552 123.861 120.500 -0.319 0.000 2.670 260 R HA 0.761 5.100 4.340 -0.001 0.000 0.289 260 R C -1.552 174.596 176.300 -0.253 0.000 0.965 260 R CA -0.604 55.336 56.100 -0.267 0.000 0.899 260 R CB 2.259 32.428 30.300 -0.219 0.000 1.173 260 R HN 0.605 nan 8.270 nan 0.000 0.456 261 V N 3.537 123.244 119.914 -0.345 0.000 2.444 261 V HA 0.391 4.510 4.120 -0.001 0.000 0.294 261 V C -1.313 174.598 176.094 -0.304 0.000 1.022 261 V CA -0.892 61.275 62.300 -0.221 0.000 0.850 261 V CB 1.309 33.026 31.823 -0.178 0.000 0.992 261 V HN 0.608 nan 8.190 nan 0.000 0.426 262 Y N 3.589 123.830 120.300 -0.098 0.000 2.328 262 Y HA 0.683 5.232 4.550 -0.001 0.000 0.337 262 Y C 0.130 176.012 175.900 -0.029 0.000 0.966 262 Y CA -0.509 57.553 58.100 -0.063 0.000 1.136 262 Y CB 1.235 39.650 38.460 -0.076 0.000 1.170 262 Y HN 0.667 nan 8.280 nan 0.000 0.470 263 H N 2.447 121.513 119.070 -0.006 0.000 3.026 263 H HA 0.176 4.731 4.556 -0.001 0.000 0.352 263 H C 0.318 175.635 175.328 -0.019 0.000 1.090 263 H CA -0.403 55.615 56.048 -0.050 0.000 1.268 263 H CB 1.717 31.413 29.762 -0.110 0.000 1.816 263 H HN 0.868 nan 8.280 nan 0.000 0.518 264 E N 2.600 122.560 120.200 -0.400 0.000 2.196 264 E HA -0.241 4.108 4.350 -0.001 0.000 0.222 264 E C 1.528 178.115 176.600 -0.022 0.000 1.072 264 E CA 2.098 58.365 56.400 -0.221 0.000 0.902 264 E CB -0.107 29.405 29.700 -0.314 0.000 0.780 264 E HN 0.740 nan 8.360 nan 0.000 0.467 265 G N -0.326 108.568 108.800 0.156 0.000 3.088 265 G HA2 0.102 4.062 3.960 -0.001 0.000 0.212 265 G HA3 0.102 4.062 3.960 -0.001 0.000 0.212 265 G C 0.006 174.999 174.900 0.155 0.000 1.173 265 G CA -0.298 44.921 45.100 0.198 0.000 0.779 265 G HN -0.075 nan 8.290 nan 0.000 0.540 266 L N 1.572 122.873 121.223 0.130 0.000 2.276 266 L HA 0.363 4.702 4.340 -0.001 0.000 0.286 266 L C -0.729 176.161 176.870 0.033 0.000 1.061 266 L CA -2.432 52.447 54.840 0.065 0.000 0.807 266 L CB 1.611 43.692 42.059 0.037 0.000 1.177 266 L HN -0.103 nan 8.230 nan 0.000 0.429 267 P HA -0.187 nan 4.420 nan 0.000 0.218 267 P C -0.436 176.862 177.300 -0.003 0.000 1.152 267 P CA 1.285 64.391 63.100 0.011 0.000 0.857 267 P CB 0.287 31.992 31.700 0.008 0.000 0.787 268 E N -3.202 116.988 120.200 -0.018 0.000 2.416 268 E HA 0.468 4.817 4.350 -0.001 0.000 0.280 268 E C -3.246 173.300 176.600 -0.089 0.000 1.055 268 E CA -2.551 53.825 56.400 -0.041 0.000 0.825 268 E CB 0.237 29.913 29.700 -0.040 0.000 1.312 268 E HN -0.257 nan 8.360 nan 0.000 0.452 269 P HA -0.024 nan 4.420 nan 0.000 0.270 269 P C -0.725 176.437 177.300 -0.230 0.000 1.216 269 P CA 0.176 63.082 63.100 -0.324 0.000 0.788 269 P CB 0.376 31.741 31.700 -0.557 0.000 0.883 270 L N 1.338 122.412 121.223 -0.247 0.000 2.282 270 L HA 0.340 4.679 4.340 -0.001 0.000 0.288 270 L C 0.247 177.008 176.870 -0.181 0.000 1.033 270 L CA -0.295 54.449 54.840 -0.161 0.000 0.807 270 L CB 1.102 43.090 42.059 -0.118 0.000 1.209 270 L HN 0.307 nan 8.230 nan 0.000 0.423 271 T N 4.761 119.242 114.554 -0.122 0.000 2.794 271 T HA 0.711 5.060 4.350 -0.001 0.000 0.280 271 T C -0.381 174.284 174.700 -0.059 0.000 0.987 271 T CA -0.565 61.475 62.100 -0.099 0.000 0.993 271 T CB 1.231 70.058 68.868 -0.068 0.000 0.939 271 T HN 0.471 nan 8.240 nan 0.000 0.449 272 L N 0.312 121.503 121.223 -0.053 0.000 2.466 272 L HA 0.808 5.147 4.340 -0.001 0.000 0.258 272 L C -0.948 175.963 176.870 0.067 0.000 0.973 272 L CA -1.366 53.476 54.840 0.003 0.000 0.826 272 L CB 2.182 44.246 42.059 0.010 0.000 1.372 272 L HN 0.378 nan 8.230 nan 0.000 0.409 273 R N 0.787 121.359 120.500 0.120 0.000 2.832 273 R HA 0.374 4.714 4.340 -0.001 0.000 0.271 273 R C -1.534 174.918 176.300 0.253 0.000 0.996 273 R CA -0.683 55.558 56.100 0.235 0.000 0.977 273 R CB 2.102 32.514 30.300 0.187 0.000 1.168 273 R HN 0.791 nan 8.270 nan 0.000 0.482 274 W N 3.229 124.663 121.300 0.224 0.000 2.347 274 W HA -0.035 4.624 4.660 -0.001 0.000 0.333 274 W C -0.569 176.005 176.519 0.092 0.000 1.383 274 W CA 0.207 57.657 57.345 0.175 0.000 1.283 274 W CB 0.448 30.032 29.460 0.205 0.000 1.253 274 W HN 0.397 nan 8.180 nan 0.000 0.563 275 E N 9.166 128.748 120.200 -1.031 0.000 2.046 275 E HA 0.151 4.500 4.350 -0.001 0.000 0.279 275 E C -1.600 174.034 176.600 -1.611 0.000 0.989 275 E CA -1.713 54.083 56.400 -1.007 0.000 0.798 275 E CB 0.418 29.852 29.700 -0.443 0.000 1.086 275 E HN 0.298 nan 8.360 nan 0.000 0.399 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.389 63.100 -1.186 0.000 0.800 276 P CB 0.000 31.367 31.700 -0.555 0.000 0.726