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 1jn1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRIGHGFDV HAFGEDRPLI IGGVEVPYHT GFIAHSDGDV ALHALTDAIL DATA SEQUENCE GAAALGDIGK LFPDTDMQYK NADSRGLLRE AFRQVQEKGY KIGNVDITII DATA SEQUENCE AQAPKMRPHI DAMRAKIAED LQCDIEQVNV KATTTEKLGF TGRQEGIACE DATA SEQUENCE AVALLIR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.649 32.600 0.081 0.000 1.302 2 I N 3.902 124.536 120.570 0.106 0.000 2.603 2 I HA 0.643 4.813 4.170 -0.000 0.000 0.300 2 I C -0.530 175.634 176.117 0.079 0.000 1.017 2 I CA -1.075 60.286 61.300 0.102 0.000 1.098 2 I CB 2.085 40.123 38.000 0.062 0.000 1.279 2 I HN 0.699 nan 8.210 nan 0.000 0.437 3 R N 4.367 124.886 120.500 0.033 0.000 2.480 3 R HA 0.527 4.867 4.340 -0.000 0.000 0.306 3 R C -1.020 175.257 176.300 -0.039 0.000 0.958 3 R CA -0.908 55.170 56.100 -0.036 0.000 0.861 3 R CB 2.157 32.343 30.300 -0.191 0.000 1.171 3 R HN 0.489 nan 8.270 nan 0.000 0.445 4 I N 0.573 121.133 120.570 -0.016 0.000 2.437 4 I HA 0.675 4.845 4.170 -0.000 0.000 0.298 4 I C -0.096 176.022 176.117 0.002 0.000 0.984 4 I CA -0.023 61.276 61.300 -0.001 0.000 1.214 4 I CB 1.868 39.876 38.000 0.013 0.000 1.365 4 I HN 0.685 nan 8.210 nan 0.000 0.469 5 G N 5.287 114.100 108.800 0.021 0.000 2.696 5 G HA2 0.437 4.396 3.960 -0.000 0.000 0.295 5 G HA3 0.437 4.396 3.960 -0.000 0.000 0.295 5 G C -2.023 172.945 174.900 0.114 0.000 1.398 5 G CA -0.395 44.733 45.100 0.046 0.000 0.920 5 G HN 0.775 nan 8.290 nan 0.000 0.492 6 H N -0.245 118.836 119.070 0.017 0.000 2.865 6 H HA 0.692 5.248 4.556 -0.000 0.000 0.362 6 H C -0.772 174.595 175.328 0.065 0.000 1.114 6 H CA -0.158 55.914 56.048 0.039 0.000 1.208 6 H CB 2.049 31.832 29.762 0.036 0.000 1.727 6 H HN 0.922 nan 8.280 nan 0.000 0.534 7 G N 2.487 111.035 108.800 -0.420 0.000 2.533 7 G HA2 0.512 4.472 3.960 -0.000 0.000 0.304 7 G HA3 0.512 4.472 3.960 -0.000 0.000 0.304 7 G C -2.197 172.550 174.900 -0.255 0.000 1.263 7 G CA -0.602 44.377 45.100 -0.202 0.000 0.964 7 G HN 0.359 nan 8.290 nan 0.000 0.479 8 F N 0.993 120.859 119.950 -0.141 0.000 2.588 8 F HA 0.582 5.109 4.527 -0.000 0.000 0.318 8 F C -1.634 174.151 175.800 -0.024 0.000 1.155 8 F CA -0.936 57.022 58.000 -0.070 0.000 0.967 8 F CB 2.456 41.485 39.000 0.049 0.000 1.236 8 F HN 0.430 nan 8.300 nan 0.000 0.455 9 D N 3.730 123.594 120.400 -0.894 0.000 2.645 9 D HA 0.727 5.367 4.640 -0.000 0.000 0.228 9 D C -1.705 174.136 176.300 -0.765 0.000 1.148 9 D CA -0.175 53.446 54.000 -0.632 0.000 0.860 9 D CB 3.099 43.740 40.800 -0.265 0.000 1.548 9 D HN 0.362 nan 8.370 nan 0.000 0.460 10 V N 2.708 122.255 119.914 -0.613 0.000 2.925 10 V HA 0.511 4.631 4.120 -0.000 0.000 0.311 10 V C -1.087 174.668 176.094 -0.565 0.000 1.104 10 V CA -0.636 61.403 62.300 -0.434 0.000 0.954 10 V CB 2.494 34.146 31.823 -0.285 0.000 1.022 10 V HN 0.606 nan 8.190 nan 0.000 0.427 11 H N 1.531 120.461 119.070 -0.233 0.000 3.087 11 H HA 0.600 5.156 4.556 -0.000 0.000 0.348 11 H C -0.145 174.989 175.328 -0.324 0.000 1.092 11 H CA -0.155 55.749 56.048 -0.239 0.000 1.285 11 H CB 2.045 31.697 29.762 -0.184 0.000 1.875 11 H HN 0.896 nan 8.280 nan 0.000 0.512 12 A N 2.387 125.111 122.820 -0.161 0.000 2.351 12 A HA 0.322 4.642 4.320 -0.000 0.000 0.257 12 A C 0.582 178.025 177.584 -0.235 0.000 1.087 12 A CA -0.273 51.605 52.037 -0.264 0.000 0.798 12 A CB 0.081 18.983 19.000 -0.163 0.000 1.033 12 A HN 0.685 nan 8.150 nan 0.000 0.488 13 F N 1.493 121.453 119.950 0.016 0.000 2.325 13 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 13 F C 2.057 177.851 175.800 -0.009 0.000 1.090 13 F CA 0.626 58.628 58.000 0.002 0.000 1.392 13 F CB -0.140 38.867 39.000 0.011 0.000 1.053 13 F HN 0.652 nan 8.300 nan 0.000 0.521 14 G N 0.561 109.448 108.800 0.145 0.000 2.527 14 G HA2 0.199 4.159 3.960 -0.000 0.000 0.248 14 G HA3 0.199 4.159 3.960 -0.000 0.000 0.248 14 G C -0.874 174.052 174.900 0.043 0.000 1.231 14 G CA -0.377 44.774 45.100 0.084 0.000 0.838 14 G HN 0.169 nan 8.290 nan 0.000 0.570 15 E N -0.338 119.886 120.200 0.040 0.000 2.222 15 E HA 0.294 4.644 4.350 -0.000 0.000 0.272 15 E C -1.106 175.517 176.600 0.038 0.000 0.982 15 E CA -0.646 55.774 56.400 0.033 0.000 0.842 15 E CB 1.138 30.859 29.700 0.035 0.000 1.144 15 E HN 0.307 nan 8.360 nan 0.000 0.397 16 D N 1.929 122.360 120.400 0.051 0.000 2.375 16 D HA 0.150 4.790 4.640 -0.000 0.000 0.247 16 D C -0.567 175.810 176.300 0.129 0.000 1.061 16 D CA -0.548 53.498 54.000 0.077 0.000 0.834 16 D CB 1.135 41.951 40.800 0.027 0.000 1.247 16 D HN 0.368 nan 8.370 nan 0.000 0.489 17 R N 2.184 122.754 120.500 0.117 0.000 2.590 17 R HA 0.331 4.671 4.340 -0.000 0.000 0.274 17 R C -2.183 174.201 176.300 0.140 0.000 1.061 17 R CA -0.985 55.176 56.100 0.103 0.000 1.081 17 R CB -0.171 30.170 30.300 0.069 0.000 0.984 17 R HN 0.129 nan 8.270 nan 0.000 0.448 18 P HA -0.045 nan 4.420 nan 0.000 0.266 18 P C -0.329 176.940 177.300 -0.053 0.000 1.195 18 P CA -0.084 63.046 63.100 0.051 0.000 0.768 18 P CB 0.614 32.325 31.700 0.018 0.000 0.838 19 L N 4.205 125.284 121.223 -0.239 0.000 2.456 19 L HA 0.219 4.559 4.340 -0.000 0.000 0.277 19 L C 0.243 176.975 176.870 -0.231 0.000 1.124 19 L CA -0.014 54.624 54.840 -0.336 0.000 0.880 19 L CB -0.180 41.443 42.059 -0.726 0.000 1.192 19 L HN 0.250 nan 8.230 nan 0.000 0.463 20 I N 6.200 126.685 120.570 -0.142 0.000 2.410 20 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 20 I C -0.548 175.515 176.117 -0.090 0.000 1.009 20 I CA -0.516 60.721 61.300 -0.105 0.000 1.111 20 I CB 1.969 39.930 38.000 -0.065 0.000 1.262 20 I HN 0.344 nan 8.210 nan 0.000 0.443 21 I N 4.595 125.110 120.570 -0.092 0.000 2.439 21 I HA 0.393 4.562 4.170 -0.000 0.000 0.285 21 I C 0.959 177.042 176.117 -0.057 0.000 1.021 21 I CA -0.507 60.750 61.300 -0.072 0.000 1.091 21 I CB 1.063 39.015 38.000 -0.081 0.000 1.242 21 I HN 0.891 nan 8.210 nan 0.000 0.439 22 G N 4.413 113.188 108.800 -0.042 0.000 2.143 22 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.248 22 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.248 22 G C 0.984 175.865 174.900 -0.031 0.000 0.991 22 G CA 0.411 45.491 45.100 -0.033 0.000 0.689 22 G HN 1.719 nan 8.290 nan 0.000 0.522 23 G N -2.907 105.873 108.800 -0.034 0.000 2.175 23 G HA2 0.001 3.961 3.960 -0.000 0.000 0.244 23 G HA3 0.001 3.961 3.960 -0.000 0.000 0.244 23 G C 0.359 175.238 174.900 -0.035 0.000 0.982 23 G CA 0.545 45.627 45.100 -0.029 0.000 0.641 23 G HN 1.652 nan 8.290 nan 0.000 0.527 24 V N 0.828 120.714 119.914 -0.046 0.000 2.483 24 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 24 V C 0.402 176.448 176.094 -0.079 0.000 1.035 24 V CA -0.757 61.510 62.300 -0.054 0.000 0.896 24 V CB 1.770 33.561 31.823 -0.052 0.000 0.986 24 V HN 0.350 nan 8.190 nan 0.000 0.447 25 E N 2.684 122.837 120.200 -0.079 0.000 2.257 25 E HA 0.388 4.738 4.350 -0.000 0.000 0.278 25 E C -1.001 175.513 176.600 -0.144 0.000 1.049 25 E CA -0.002 56.331 56.400 -0.113 0.000 0.876 25 E CB 1.237 30.883 29.700 -0.091 0.000 1.035 25 E HN 0.477 nan 8.360 nan 0.000 0.419 26 V N 6.482 126.268 119.914 -0.212 0.000 2.443 26 V HA 0.309 4.429 4.120 -0.000 0.000 0.293 26 V C -2.235 173.635 176.094 -0.374 0.000 1.021 26 V CA -2.096 60.061 62.300 -0.238 0.000 0.848 26 V CB 1.490 33.182 31.823 -0.218 0.000 0.998 26 V HN 0.639 nan 8.190 nan 0.000 0.424 27 P HA 0.222 nan 4.420 nan 0.000 0.271 27 P C -0.127 176.966 177.300 -0.344 0.000 1.216 27 P CA -0.073 62.782 63.100 -0.409 0.000 0.776 27 P CB 0.463 32.036 31.700 -0.212 0.000 0.881 28 Y N 0.537 120.556 120.300 -0.468 0.000 2.457 28 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 28 Y C 1.621 177.576 175.900 0.092 0.000 1.125 28 Y CA 1.078 59.093 58.100 -0.143 0.000 1.254 28 Y CB -0.183 38.257 38.460 -0.033 0.000 1.012 28 Y HN 0.466 nan 8.280 nan 0.000 0.555 29 H N -5.707 113.494 119.070 0.219 0.000 2.902 29 H HA 0.223 4.778 4.556 -0.000 0.000 0.297 29 H C 0.485 175.924 175.328 0.185 0.000 1.406 29 H CA -0.107 56.049 56.048 0.180 0.000 1.134 29 H CB 0.695 30.559 29.762 0.171 0.000 1.833 29 H HN -0.216 nan 8.280 nan 0.000 0.527 30 T N 0.455 115.214 114.554 0.342 0.000 2.570 30 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 30 T C 1.448 176.297 174.700 0.249 0.000 1.071 30 T CA 2.387 64.631 62.100 0.239 0.000 1.172 30 T CB -0.909 68.080 68.868 0.202 0.000 0.864 30 T HN 0.695 nan 8.240 nan 0.000 0.421 31 G N -0.300 108.724 108.800 0.374 0.000 4.649 31 G HA2 0.432 4.392 3.960 -0.000 0.000 0.312 31 G HA3 0.432 4.392 3.960 -0.000 0.000 0.312 31 G C 0.392 175.480 174.900 0.314 0.000 1.403 31 G CA -0.515 44.772 45.100 0.311 0.000 1.248 31 G HN 0.321 nan 8.290 nan 0.000 0.581 32 F N 1.252 121.180 119.950 -0.036 0.000 2.075 32 F HA -0.012 4.515 4.527 -0.000 0.000 0.297 32 F C 2.266 178.058 175.800 -0.013 0.000 1.113 32 F CA 1.369 59.231 58.000 -0.230 0.000 1.218 32 F CB 0.134 38.919 39.000 -0.357 0.000 0.984 32 F HN 0.272 nan 8.300 nan 0.000 0.472 33 I N 0.150 120.767 120.570 0.078 0.000 2.226 33 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 33 I C 2.675 178.734 176.117 -0.097 0.000 1.100 33 I CA 1.093 62.389 61.300 -0.007 0.000 1.374 33 I CB -0.929 37.099 38.000 0.047 0.000 1.057 33 I HN 0.237 nan 8.210 nan 0.000 0.413 34 A N 0.136 122.914 122.820 -0.071 0.000 1.917 34 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 34 A C 2.098 179.458 177.584 -0.373 0.000 1.182 34 A CA 1.783 53.687 52.037 -0.222 0.000 0.633 34 A CB -0.938 17.959 19.000 -0.172 0.000 0.819 34 A HN 0.491 nan 8.150 nan 0.000 0.448 35 H N 0.025 118.951 119.070 -0.240 0.000 2.539 35 H HA 0.034 4.590 4.556 -0.000 0.000 0.267 35 H C 2.318 177.564 175.328 -0.137 0.000 0.982 35 H CA 0.842 56.818 56.048 -0.120 0.000 1.146 35 H CB 0.029 29.868 29.762 0.128 0.000 1.382 35 H HN 0.727 nan 8.280 nan 0.000 0.577 36 S N 0.560 116.146 115.700 -0.189 0.000 2.407 36 S HA -0.229 4.241 4.470 -0.000 0.000 0.235 36 S C 1.804 176.293 174.600 -0.186 0.000 1.036 36 S CA 1.404 59.444 58.200 -0.267 0.000 1.013 36 S CB -0.096 62.980 63.200 -0.206 0.000 0.820 36 S HN 0.365 nan 8.310 nan 0.000 0.476 37 D N 1.966 122.306 120.400 -0.099 0.000 2.126 37 D HA -0.139 4.501 4.640 -0.000 0.000 0.190 37 D C 1.740 177.918 176.300 -0.203 0.000 1.001 37 D CA 2.174 56.119 54.000 -0.093 0.000 0.841 37 D CB -0.826 39.975 40.800 0.002 0.000 0.949 37 D HN 0.688 nan 8.370 nan 0.000 0.446 38 G N 0.589 109.186 108.800 -0.339 0.000 2.175 38 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 38 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 38 G C 0.164 174.806 174.900 -0.430 0.000 0.982 38 G CA 0.373 45.053 45.100 -0.700 0.000 0.641 38 G HN 0.438 nan 8.290 nan 0.000 0.527 39 D N 1.766 121.893 120.400 -0.454 0.000 2.489 39 D HA 0.267 4.907 4.640 -0.000 0.000 0.237 39 D C 2.226 178.151 176.300 -0.625 0.000 1.212 39 D CA 0.579 54.307 54.000 -0.454 0.000 1.058 39 D CB 0.489 41.073 40.800 -0.360 0.000 1.098 39 D HN 0.607 nan 8.370 nan 0.000 0.509 40 V N 2.422 122.186 119.914 -0.250 0.000 2.469 40 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 40 V C 2.173 178.160 176.094 -0.179 0.000 1.064 40 V CA 1.691 63.895 62.300 -0.160 0.000 1.066 40 V CB -0.873 30.894 31.823 -0.093 0.000 0.667 40 V HN 0.413 nan 8.190 nan 0.000 0.461 41 A N 0.970 123.696 122.820 -0.157 0.000 1.898 41 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 41 A C 2.219 179.748 177.584 -0.093 0.000 1.181 41 A CA 2.043 54.017 52.037 -0.106 0.000 0.620 41 A CB -0.589 18.365 19.000 -0.077 0.000 0.819 41 A HN 0.597 nan 8.150 nan 0.000 0.442 42 L N -1.626 119.527 121.223 -0.117 0.000 2.341 42 L HA -0.045 4.295 4.340 -0.000 0.000 0.214 42 L C 2.299 179.205 176.870 0.060 0.000 1.115 42 L CA 0.815 55.633 54.840 -0.038 0.000 0.820 42 L CB -0.724 41.319 42.059 -0.025 0.000 0.944 42 L HN 0.528 nan 8.230 nan 0.000 0.452 43 H N -0.064 118.971 119.070 -0.060 0.000 2.395 43 H HA -0.000 4.556 4.556 -0.000 0.000 0.299 43 H C 2.405 177.703 175.328 -0.050 0.000 1.070 43 H CA 0.626 56.632 56.048 -0.069 0.000 1.356 43 H CB 0.261 30.010 29.762 -0.022 0.000 1.401 43 H HN 0.364 nan 8.280 nan 0.000 0.524 44 A N 1.471 124.323 122.820 0.053 0.000 1.873 44 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 44 A C 2.312 179.875 177.584 -0.034 0.000 1.186 44 A CA 0.922 52.942 52.037 -0.028 0.000 0.616 44 A CB -0.776 18.163 19.000 -0.102 0.000 0.823 44 A HN 0.387 nan 8.150 nan 0.000 0.442 45 L N -0.451 120.753 121.223 -0.031 0.000 2.191 45 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 45 L C 2.481 179.342 176.870 -0.015 0.000 1.103 45 L CA 1.996 56.815 54.840 -0.035 0.000 0.769 45 L CB -0.475 41.560 42.059 -0.041 0.000 0.908 45 L HN 0.414 nan 8.230 nan 0.000 0.438 46 T N -0.649 113.912 114.554 0.011 0.000 2.701 46 T HA -0.159 4.191 4.350 -0.000 0.000 0.263 46 T C 1.356 176.080 174.700 0.040 0.000 1.040 46 T CA 1.476 63.594 62.100 0.029 0.000 1.147 46 T CB -0.152 68.732 68.868 0.026 0.000 0.865 46 T HN 0.354 nan 8.240 nan 0.000 0.426 47 D N 1.044 121.468 120.400 0.040 0.000 2.264 47 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 47 D C 2.147 178.469 176.300 0.036 0.000 0.966 47 D CA 0.728 54.759 54.000 0.051 0.000 0.864 47 D CB -0.237 40.604 40.800 0.068 0.000 0.933 47 D HN 0.379 nan 8.370 nan 0.000 0.499 48 A N 0.929 123.753 122.820 0.006 0.000 1.832 48 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 48 A C 2.346 179.931 177.584 0.001 0.000 1.200 48 A CA 0.730 52.765 52.037 -0.003 0.000 0.610 48 A CB -0.774 18.204 19.000 -0.036 0.000 0.842 48 A HN 0.133 nan 8.150 nan 0.000 0.444 49 I N -0.207 120.359 120.570 -0.007 0.000 2.118 49 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 49 I C 2.540 178.658 176.117 0.002 0.000 1.070 49 I CA 1.459 62.752 61.300 -0.012 0.000 1.327 49 I CB -0.369 37.630 38.000 -0.002 0.000 1.034 49 I HN 0.334 nan 8.210 nan 0.000 0.405 50 L N 0.239 121.483 121.223 0.034 0.000 2.012 50 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 50 L C 2.656 179.539 176.870 0.022 0.000 1.073 50 L CA 1.819 56.684 54.840 0.042 0.000 0.748 50 L CB -1.219 40.879 42.059 0.064 0.000 0.891 50 L HN 0.364 nan 8.230 nan 0.000 0.431 51 G N -0.804 108.013 108.800 0.028 0.000 2.450 51 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 51 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 51 G C 1.701 176.603 174.900 0.002 0.000 1.130 51 G CA 0.905 46.023 45.100 0.029 0.000 0.760 51 G HN 0.511 nan 8.290 nan 0.000 0.557 52 A N 1.265 124.065 122.820 -0.033 0.000 1.854 52 A HA 0.379 4.699 4.320 -0.000 0.000 0.214 52 A C 2.779 180.287 177.584 -0.126 0.000 1.192 52 A CA 1.985 53.972 52.037 -0.083 0.000 0.611 52 A CB -0.903 18.016 19.000 -0.135 0.000 0.832 52 A HN 0.874 nan 8.150 nan 0.000 0.442 53 A N -1.187 121.534 122.820 -0.165 0.000 2.234 53 A HA 0.305 4.625 4.320 -0.000 0.000 0.216 53 A C 1.501 179.091 177.584 0.011 0.000 1.167 53 A CA 1.511 53.473 52.037 -0.124 0.000 0.698 53 A CB -1.217 17.752 19.000 -0.052 0.000 0.779 53 A HN 2.214 nan 8.150 nan 0.000 0.475 54 A N -2.797 120.026 122.820 0.005 0.000 2.734 54 A HA -0.088 4.232 4.320 -0.000 0.000 0.296 54 A C 0.388 177.991 177.584 0.032 0.000 1.474 54 A CA 1.027 53.080 52.037 0.027 0.000 0.735 54 A CB -1.993 17.029 19.000 0.038 0.000 1.062 54 A HN 0.744 nan 8.150 nan 0.000 0.463 55 L N -1.018 120.223 121.223 0.029 0.000 2.857 55 L HA 0.548 4.888 4.340 -0.000 0.000 0.249 55 L C 1.621 178.503 176.870 0.019 0.000 1.172 55 L CA 1.481 56.335 54.840 0.024 0.000 0.980 55 L CB -0.297 41.777 42.059 0.024 0.000 1.299 55 L HN 1.901 nan 8.230 nan 0.000 0.535 56 G N 0.272 109.090 108.800 0.029 0.000 2.578 56 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.232 56 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.232 56 G C -0.823 174.108 174.900 0.051 0.000 1.176 56 G CA 0.027 45.148 45.100 0.035 0.000 0.968 56 G HN 0.369 nan 8.290 nan 0.000 0.583 57 D N -1.411 119.026 120.400 0.061 0.000 2.768 57 D HA 0.447 5.087 4.640 -0.000 0.000 0.327 57 D C 1.510 177.879 176.300 0.114 0.000 1.302 57 D CA -0.201 53.851 54.000 0.087 0.000 0.897 57 D CB 0.305 41.166 40.800 0.101 0.000 1.420 57 D HN 0.630 nan 8.370 nan 0.000 0.494 58 I N 0.449 121.096 120.570 0.128 0.000 2.229 58 I HA -0.250 3.920 4.170 -0.000 0.000 0.250 58 I C 2.252 178.510 176.117 0.235 0.000 1.096 58 I CA 2.247 63.653 61.300 0.177 0.000 1.358 58 I CB -0.371 37.533 38.000 -0.159 0.000 1.047 58 I HN 0.664 nan 8.210 nan 0.000 0.422 59 G N -0.366 108.538 108.800 0.174 0.000 2.744 59 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.211 59 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.211 59 G C 1.654 176.613 174.900 0.098 0.000 1.143 59 G CA 0.220 45.420 45.100 0.167 0.000 0.788 59 G HN 0.327 nan 8.290 nan 0.000 0.534 60 K N -0.251 120.180 120.400 0.052 0.000 2.313 60 K HA 0.287 4.607 4.320 -0.000 0.000 0.197 60 K C 1.939 178.478 176.600 -0.102 0.000 1.061 60 K CA -0.125 56.159 56.287 -0.005 0.000 0.980 60 K CB 0.039 32.540 32.500 0.001 0.000 0.888 60 K HN 0.269 nan 8.250 nan 0.000 0.502 61 L N 0.179 121.280 121.223 -0.204 0.000 2.446 61 L HA 0.126 4.466 4.340 -0.000 0.000 0.219 61 L C 0.172 176.456 176.870 -0.977 0.000 1.116 61 L CA 0.454 54.934 54.840 -0.600 0.000 0.844 61 L CB 0.234 41.786 42.059 -0.845 0.000 0.970 61 L HN 0.034 nan 8.230 nan 0.000 0.457 62 F N 0.369 120.312 119.950 -0.012 0.000 2.577 62 F HA 0.329 4.856 4.527 -0.000 0.000 0.342 62 F C -2.107 173.692 175.800 -0.002 0.000 1.479 62 F CA -2.253 55.736 58.000 -0.018 0.000 1.110 62 F CB -0.022 38.946 39.000 -0.053 0.000 1.306 62 F HN -0.152 nan 8.300 nan 0.000 0.554 63 P HA -0.054 nan 4.420 nan 0.000 0.267 63 P C 0.259 177.611 177.300 0.086 0.000 1.201 63 P CA 0.252 63.399 63.100 0.078 0.000 0.775 63 P CB 1.340 33.060 31.700 0.034 0.000 0.854 64 D N 0.283 120.731 120.400 0.080 0.000 2.309 64 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 64 D C 1.816 178.126 176.300 0.016 0.000 0.968 64 D CA 1.279 55.312 54.000 0.056 0.000 0.882 64 D CB -0.363 40.473 40.800 0.060 0.000 0.918 64 D HN 0.369 nan 8.370 nan 0.000 0.503 65 T N -0.106 114.461 114.554 0.022 0.000 2.698 65 T HA -0.104 4.246 4.350 -0.000 0.000 0.260 65 T C 1.150 175.859 174.700 0.016 0.000 1.044 65 T CA 1.057 63.164 62.100 0.011 0.000 1.149 65 T CB -0.035 68.843 68.868 0.017 0.000 0.864 65 T HN 0.001 nan 8.240 nan 0.000 0.419 66 D N 0.745 121.163 120.400 0.030 0.000 2.178 66 D HA -0.004 4.636 4.640 -0.000 0.000 0.202 66 D C 1.695 178.029 176.300 0.057 0.000 0.974 66 D CA 0.734 54.759 54.000 0.042 0.000 0.841 66 D CB -0.318 40.500 40.800 0.031 0.000 0.953 66 D HN 0.271 nan 8.370 nan 0.000 0.478 67 M N 0.733 120.369 119.600 0.059 0.000 2.686 67 M HA -0.024 4.456 4.480 -0.000 0.000 0.246 67 M C 1.540 177.817 176.300 -0.039 0.000 1.096 67 M CA 0.413 55.746 55.300 0.055 0.000 1.076 67 M CB -0.148 32.500 32.600 0.081 0.000 1.504 67 M HN -0.205 nan 8.290 nan 0.000 0.524 68 Q N -0.400 119.338 119.800 -0.103 0.000 2.133 68 Q HA -0.219 4.120 4.340 -0.000 0.000 0.208 68 Q C 0.696 176.253 176.000 -0.738 0.000 0.991 68 Q CA 2.319 57.906 55.803 -0.361 0.000 0.867 68 Q CB -0.147 28.423 28.738 -0.280 0.000 0.911 68 Q HN 0.638 nan 8.270 nan 0.000 0.417 69 Y N -1.599 118.724 120.300 0.038 0.000 2.437 69 Y HA 0.320 4.870 4.550 -0.000 0.000 0.266 69 Y C 0.120 176.038 175.900 0.031 0.000 1.077 69 Y CA -0.576 57.543 58.100 0.031 0.000 1.235 69 Y CB 0.549 39.024 38.460 0.025 0.000 1.303 69 Y HN -0.214 nan 8.280 nan 0.000 0.536 70 K N 1.842 122.322 120.400 0.133 0.000 2.380 70 K HA -0.020 4.300 4.320 -0.000 0.000 0.267 70 K C -0.037 176.601 176.600 0.063 0.000 0.990 70 K CA -0.129 56.219 56.287 0.102 0.000 0.946 70 K CB 0.371 32.934 32.500 0.104 0.000 0.937 70 K HN 0.087 nan 8.250 nan 0.000 0.491 71 N N 0.799 119.529 118.700 0.049 0.000 2.452 71 N HA 0.038 4.778 4.740 -0.000 0.000 0.266 71 N C -0.316 175.179 175.510 -0.024 0.000 1.175 71 N CA 0.096 53.156 53.050 0.017 0.000 0.945 71 N CB 0.647 39.144 38.487 0.017 0.000 1.063 71 N HN 0.499 nan 8.380 nan 0.000 0.472 72 A N 3.152 125.944 122.820 -0.048 0.000 2.476 72 A HA 0.088 4.408 4.320 -0.000 0.000 0.263 72 A C 0.274 177.786 177.584 -0.119 0.000 1.342 72 A CA -0.481 51.490 52.037 -0.109 0.000 0.926 72 A CB -0.797 18.144 19.000 -0.098 0.000 1.019 72 A HN 0.814 nan 8.150 nan 0.000 0.515 73 D N -0.104 120.243 120.400 -0.087 0.000 2.383 73 D HA 0.221 4.861 4.640 -0.000 0.000 0.252 73 D C 1.466 177.709 176.300 -0.096 0.000 1.166 73 D CA 0.544 54.502 54.000 -0.070 0.000 0.879 73 D CB 0.999 41.772 40.800 -0.045 0.000 1.164 73 D HN 0.222 nan 8.370 nan 0.000 0.462 74 S N 3.861 119.527 115.700 -0.057 0.000 2.374 74 S HA -0.310 4.160 4.470 -0.000 0.000 0.227 74 S C 1.917 176.486 174.600 -0.052 0.000 1.037 74 S CA 0.931 59.112 58.200 -0.031 0.000 1.024 74 S CB -0.295 62.976 63.200 0.118 0.000 0.861 74 S HN 0.618 nan 8.310 nan 0.000 0.456 75 R N 1.549 122.026 120.500 -0.038 0.000 2.091 75 R HA -0.041 4.299 4.340 -0.000 0.000 0.238 75 R C 2.563 178.849 176.300 -0.023 0.000 1.136 75 R CA 1.519 57.603 56.100 -0.026 0.000 0.959 75 R CB -0.964 29.324 30.300 -0.020 0.000 0.856 75 R HN 0.530 nan 8.270 nan 0.000 0.437 76 G N 0.184 108.961 108.800 -0.038 0.000 2.408 76 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 76 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 76 G C 1.370 176.242 174.900 -0.048 0.000 1.150 76 G CA 0.554 45.638 45.100 -0.026 0.000 0.776 76 G HN 0.226 nan 8.290 nan 0.000 0.542 77 L N -0.099 121.026 121.223 -0.164 0.000 2.056 77 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 77 L C 2.749 179.571 176.870 -0.082 0.000 1.078 77 L CA 0.388 55.032 54.840 -0.327 0.000 0.749 77 L CB -0.498 41.149 42.059 -0.687 0.000 0.901 77 L HN 0.174 nan 8.230 nan 0.000 0.433 78 L N 0.058 121.255 121.223 -0.043 0.000 1.956 78 L HA -0.308 4.032 4.340 -0.000 0.000 0.216 78 L C 3.029 179.966 176.870 0.111 0.000 1.073 78 L CA 1.753 56.610 54.840 0.029 0.000 0.762 78 L CB -0.288 41.777 42.059 0.009 0.000 0.889 78 L HN 0.280 nan 8.230 nan 0.000 0.433 79 R N -0.465 120.100 120.500 0.108 0.000 2.097 79 R HA -0.275 4.065 4.340 -0.000 0.000 0.236 79 R C 2.145 178.561 176.300 0.194 0.000 1.135 79 R CA 1.937 58.142 56.100 0.174 0.000 0.934 79 R CB -0.557 29.814 30.300 0.119 0.000 0.846 79 R HN 0.350 nan 8.270 nan 0.000 0.431 80 E N 0.945 121.246 120.200 0.168 0.000 2.130 80 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 80 E C 1.720 178.457 176.600 0.228 0.000 0.998 80 E CA 1.884 58.406 56.400 0.203 0.000 0.806 80 E CB -0.231 29.646 29.700 0.296 0.000 0.738 80 E HN 0.369 nan 8.360 nan 0.000 0.459 81 A N -0.313 122.677 122.820 0.284 0.000 1.969 81 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 81 A C 2.101 179.835 177.584 0.250 0.000 1.169 81 A CA 1.206 53.391 52.037 0.247 0.000 0.635 81 A CB -0.830 18.320 19.000 0.250 0.000 0.810 81 A HN 0.425 nan 8.150 nan 0.000 0.445 82 F N 0.718 120.713 119.950 0.075 0.000 2.293 82 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 82 F C 2.178 178.016 175.800 0.062 0.000 1.086 82 F CA 1.056 59.092 58.000 0.059 0.000 1.375 82 F CB -0.335 38.694 39.000 0.047 0.000 1.045 82 F HN 0.165 nan 8.300 nan 0.000 0.516 83 R N 0.689 121.191 120.500 0.004 0.000 2.075 83 R HA -0.168 4.172 4.340 -0.000 0.000 0.230 83 R C 2.127 178.377 176.300 -0.084 0.000 1.140 83 R CA 2.072 58.097 56.100 -0.126 0.000 0.928 83 R CB -0.755 29.527 30.300 -0.030 0.000 0.834 83 R HN 0.389 nan 8.270 nan 0.000 0.429 84 Q N -0.004 119.800 119.800 0.006 0.000 2.248 84 Q HA -0.130 4.210 4.340 -0.000 0.000 0.208 84 Q C 2.156 178.190 176.000 0.057 0.000 0.984 84 Q CA 1.591 57.406 55.803 0.020 0.000 0.875 84 Q CB -0.056 28.697 28.738 0.024 0.000 0.910 84 Q HN 0.198 nan 8.270 nan 0.000 0.433 85 V N 0.946 120.920 119.914 0.100 0.000 2.229 85 V HA -0.292 3.828 4.120 -0.000 0.000 0.243 85 V C 2.217 178.422 176.094 0.184 0.000 1.042 85 V CA 1.953 64.368 62.300 0.191 0.000 1.000 85 V CB -0.675 31.350 31.823 0.336 0.000 0.637 85 V HN 0.363 nan 8.190 nan 0.000 0.446 86 Q N -0.454 119.337 119.800 -0.015 0.000 2.152 86 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 86 Q C 2.249 178.222 176.000 -0.046 0.000 0.985 86 Q CA 1.556 57.303 55.803 -0.094 0.000 0.863 86 Q CB -0.213 28.277 28.738 -0.414 0.000 0.904 86 Q HN 0.613 nan 8.270 nan 0.000 0.422 87 E N 0.534 120.704 120.200 -0.050 0.000 2.333 87 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 87 E C 0.753 177.346 176.600 -0.013 0.000 1.010 87 E CA 1.154 57.533 56.400 -0.034 0.000 0.841 87 E CB -0.014 29.671 29.700 -0.024 0.000 0.757 87 E HN 0.359 nan 8.360 nan 0.000 0.508 88 K N -0.252 120.166 120.400 0.030 0.000 2.440 88 K HA 0.230 4.550 4.320 -0.000 0.000 0.206 88 K C 0.305 176.790 176.600 -0.190 0.000 1.025 88 K CA 0.313 56.597 56.287 -0.005 0.000 1.135 88 K CB 0.924 33.506 32.500 0.136 0.000 0.856 88 K HN 0.072 nan 8.250 nan 0.000 0.502 89 G N 1.970 110.684 108.800 -0.143 0.000 2.438 89 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.272 89 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.272 89 G C -1.116 173.575 174.900 -0.349 0.000 0.991 89 G CA -0.194 44.782 45.100 -0.207 0.000 1.348 89 G HN 0.253 nan 8.290 nan 0.000 0.483 90 Y N -0.432 119.894 120.300 0.043 0.000 2.442 90 Y HA 0.532 5.082 4.550 -0.000 0.000 0.330 90 Y C 0.305 176.299 175.900 0.157 0.000 1.100 90 Y CA -1.133 57.020 58.100 0.088 0.000 1.034 90 Y CB 1.954 40.476 38.460 0.104 0.000 1.285 90 Y HN 0.357 nan 8.280 nan 0.000 0.440 91 K N 3.130 123.735 120.400 0.340 0.000 2.208 91 K HA 0.517 4.837 4.320 -0.000 0.000 0.247 91 K C -0.759 175.973 176.600 0.220 0.000 0.953 91 K CA -1.099 55.367 56.287 0.300 0.000 0.837 91 K CB 1.745 34.361 32.500 0.193 0.000 1.131 91 K HN 0.430 nan 8.250 nan 0.000 0.431 92 I N 3.913 124.562 120.570 0.132 0.000 2.705 92 I HA -0.076 4.094 4.170 -0.000 0.000 0.291 92 I C 1.526 177.654 176.117 0.019 0.000 1.146 92 I CA 0.705 62.002 61.300 -0.005 0.000 1.383 92 I CB -0.675 37.225 38.000 -0.166 0.000 1.454 92 I HN 0.920 nan 8.210 nan 0.000 0.581 93 G N 6.773 115.595 108.800 0.036 0.000 2.701 93 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.215 93 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.215 93 G C 0.613 175.517 174.900 0.007 0.000 1.297 93 G CA 0.784 45.904 45.100 0.033 0.000 0.807 93 G HN 0.594 nan 8.290 nan 0.000 0.608 94 N N -2.830 115.866 118.700 -0.006 0.000 2.494 94 N HA 0.483 5.223 4.740 -0.000 0.000 0.270 94 N C -1.824 173.671 175.510 -0.026 0.000 1.285 94 N CA -0.614 52.427 53.050 -0.015 0.000 0.812 94 N CB 2.132 40.617 38.487 -0.004 0.000 1.557 94 N HN 0.155 nan 8.380 nan 0.000 0.487 95 V N 1.463 121.358 119.914 -0.031 0.000 2.623 95 V HA 0.444 4.564 4.120 -0.000 0.000 0.304 95 V C -1.404 174.676 176.094 -0.023 0.000 1.054 95 V CA -0.607 61.672 62.300 -0.034 0.000 0.882 95 V CB 1.700 33.487 31.823 -0.059 0.000 1.002 95 V HN 0.808 nan 8.190 nan 0.000 0.424 96 D N 4.060 124.451 120.400 -0.014 0.000 2.649 96 D HA 0.635 5.275 4.640 -0.000 0.000 0.249 96 D C -1.056 175.239 176.300 -0.007 0.000 1.112 96 D CA -0.208 53.788 54.000 -0.006 0.000 0.850 96 D CB 1.703 42.507 40.800 0.006 0.000 1.399 96 D HN 0.408 nan 8.370 nan 0.000 0.503 97 I N 2.383 122.948 120.570 -0.009 0.000 2.533 97 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 97 I C -0.537 175.578 176.117 -0.003 0.000 1.056 97 I CA -0.645 60.647 61.300 -0.013 0.000 1.057 97 I CB 2.400 40.385 38.000 -0.026 0.000 1.240 97 I HN 0.233 nan 8.210 nan 0.000 0.423 98 T N 6.517 121.074 114.554 0.004 0.000 2.809 98 T HA 0.555 4.905 4.350 -0.000 0.000 0.296 98 T C -0.125 174.579 174.700 0.007 0.000 1.015 98 T CA -0.356 61.752 62.100 0.014 0.000 0.954 98 T CB 1.027 69.916 68.868 0.036 0.000 0.950 98 T HN 0.248 nan 8.240 nan 0.000 0.450 99 I N 3.571 124.143 120.570 0.003 0.000 2.428 99 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 99 I C 0.052 176.175 176.117 0.010 0.000 1.019 99 I CA -0.611 60.688 61.300 -0.002 0.000 1.351 99 I CB 0.902 38.905 38.000 0.006 0.000 1.412 99 I HN 0.483 nan 8.210 nan 0.000 0.513 100 I N 6.378 126.952 120.570 0.006 0.000 2.437 100 I HA 0.607 4.777 4.170 -0.000 0.000 0.279 100 I C -0.236 175.887 176.117 0.011 0.000 1.028 100 I CA -0.306 60.998 61.300 0.006 0.000 1.142 100 I CB 1.150 39.152 38.000 0.004 0.000 1.266 100 I HN 0.587 nan 8.210 nan 0.000 0.461 101 A N 4.348 127.187 122.820 0.031 0.000 2.515 101 A HA 0.537 4.857 4.320 -0.000 0.000 0.298 101 A C 0.071 177.691 177.584 0.059 0.000 1.059 101 A CA -0.452 51.632 52.037 0.078 0.000 0.698 101 A CB 2.308 21.379 19.000 0.119 0.000 1.289 101 A HN 0.561 nan 8.150 nan 0.000 0.404 102 Q N 1.168 121.016 119.800 0.079 0.000 2.123 102 Q HA 0.248 4.588 4.340 -0.000 0.000 0.196 102 Q C 1.295 177.319 176.000 0.040 0.000 0.958 102 Q CA 2.739 58.570 55.803 0.047 0.000 0.841 102 Q CB 0.012 28.782 28.738 0.054 0.000 0.915 102 Q HN 0.959 nan 8.270 nan 0.000 0.455 103 A N -0.026 122.824 122.820 0.051 0.000 2.083 103 A HA 0.359 4.679 4.320 -0.000 0.000 0.210 103 A C -1.580 176.006 177.584 0.004 0.000 2.137 103 A CA 0.049 52.094 52.037 0.012 0.000 1.008 103 A CB -1.086 17.902 19.000 -0.020 0.000 1.306 103 A HN 0.302 nan 8.150 nan 0.000 0.632 104 P HA -0.071 nan 4.420 nan 0.000 0.198 104 P C -0.494 176.830 177.300 0.041 0.000 0.910 104 P CA 0.347 63.436 63.100 -0.019 0.000 1.202 104 P CB -0.376 31.297 31.700 -0.045 0.000 1.231 105 K N 3.423 123.850 120.400 0.045 0.000 2.484 105 K HA 0.045 4.365 4.320 -0.000 0.000 0.280 105 K C 1.259 177.932 176.600 0.122 0.000 1.013 105 K CA 0.610 56.930 56.287 0.056 0.000 1.029 105 K CB 0.413 32.928 32.500 0.026 0.000 0.902 105 K HN 0.431 nan 8.250 nan 0.000 0.481 106 M N 2.689 122.349 119.600 0.100 0.000 2.292 106 M HA 0.086 4.566 4.480 -0.000 0.000 0.286 106 M C 1.622 177.923 176.300 0.003 0.000 1.002 106 M CA -0.045 55.362 55.300 0.179 0.000 1.029 106 M CB 0.150 32.840 32.600 0.149 0.000 1.537 106 M HN 0.501 nan 8.290 nan 0.000 0.543 107 R N 2.182 122.650 120.500 -0.052 0.000 2.133 107 R HA -0.166 4.174 4.340 -0.000 0.000 0.245 107 R C -0.874 175.319 176.300 -0.177 0.000 1.137 107 R CA 2.334 58.383 56.100 -0.084 0.000 0.947 107 R CB -1.298 28.961 30.300 -0.068 0.000 0.865 107 R HN 0.133 nan 8.270 nan 0.000 0.437 108 P HA -0.176 nan 4.420 nan 0.000 0.216 108 P C 0.142 177.154 177.300 -0.480 0.000 1.154 108 P CA 1.489 64.294 63.100 -0.492 0.000 0.865 108 P CB -0.091 31.166 31.700 -0.739 0.000 0.789 109 H N -2.609 116.453 119.070 -0.013 0.000 2.529 109 H HA 0.249 4.805 4.556 -0.000 0.000 0.277 109 H C 1.883 177.202 175.328 -0.015 0.000 1.004 109 H CA 0.063 56.103 56.048 -0.014 0.000 1.167 109 H CB -0.173 29.580 29.762 -0.016 0.000 1.445 109 H HN 0.227 nan 8.280 nan 0.000 0.554 110 I N 1.028 121.608 120.570 0.017 0.000 2.193 110 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 110 I C 1.817 177.937 176.117 0.005 0.000 1.084 110 I CA 1.176 62.485 61.300 0.015 0.000 1.365 110 I CB 0.036 38.033 38.000 -0.006 0.000 1.064 110 I HN 0.111 nan 8.210 nan 0.000 0.410 111 D N 1.094 121.489 120.400 -0.008 0.000 2.218 111 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 111 D C 2.117 178.417 176.300 0.001 0.000 0.976 111 D CA 1.284 55.280 54.000 -0.007 0.000 0.853 111 D CB 0.131 40.923 40.800 -0.013 0.000 0.939 111 D HN 0.343 nan 8.370 nan 0.000 0.481 112 A N 0.814 123.641 122.820 0.011 0.000 1.969 112 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 112 A C 2.245 179.838 177.584 0.013 0.000 1.169 112 A CA 0.812 52.859 52.037 0.017 0.000 0.635 112 A CB -0.368 18.653 19.000 0.035 0.000 0.810 112 A HN 0.103 nan 8.150 nan 0.000 0.445 113 M N -0.731 118.880 119.600 0.017 0.000 2.086 113 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 113 M C 2.365 178.661 176.300 -0.008 0.000 1.067 113 M CA 1.698 57.001 55.300 0.005 0.000 1.116 113 M CB -0.408 32.196 32.600 0.007 0.000 1.348 113 M HN 0.362 nan 8.290 nan 0.000 0.407 114 R N 0.565 121.061 120.500 -0.008 0.000 2.096 114 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 114 R C 2.388 178.678 176.300 -0.016 0.000 1.139 114 R CA 1.632 57.722 56.100 -0.015 0.000 0.952 114 R CB -1.032 29.260 30.300 -0.013 0.000 0.854 114 R HN 0.405 nan 8.270 nan 0.000 0.436 115 A N 2.188 125.003 122.820 -0.009 0.000 1.896 115 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 115 A C 2.042 179.621 177.584 -0.009 0.000 1.206 115 A CA 2.104 54.137 52.037 -0.007 0.000 0.647 115 A CB -0.487 18.513 19.000 -0.002 0.000 0.828 115 A HN 0.322 nan 8.150 nan 0.000 0.455 116 K N -0.699 119.695 120.400 -0.009 0.000 2.057 116 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 116 K C 1.901 178.489 176.600 -0.020 0.000 1.050 116 K CA 1.492 57.773 56.287 -0.010 0.000 0.935 116 K CB -0.393 32.101 32.500 -0.010 0.000 0.715 116 K HN 0.581 nan 8.250 nan 0.000 0.439 117 I N 1.524 122.076 120.570 -0.029 0.000 2.315 117 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 117 I C 2.627 178.705 176.117 -0.064 0.000 1.117 117 I CA 0.869 62.140 61.300 -0.048 0.000 1.404 117 I CB -0.503 37.467 38.000 -0.050 0.000 1.071 117 I HN 0.120 nan 8.210 nan 0.000 0.419 118 A N 0.996 123.787 122.820 -0.047 0.000 1.865 118 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 118 A C 2.240 179.800 177.584 -0.039 0.000 1.191 118 A CA 1.885 53.893 52.037 -0.048 0.000 0.623 118 A CB -0.656 18.328 19.000 -0.026 0.000 0.826 118 A HN 0.458 nan 8.150 nan 0.000 0.444 119 E N -0.274 119.918 120.200 -0.014 0.000 2.058 119 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 119 E C 1.505 178.121 176.600 0.028 0.000 0.997 119 E CA 1.218 57.625 56.400 0.013 0.000 0.801 119 E CB -0.310 29.400 29.700 0.017 0.000 0.746 119 E HN 0.518 nan 8.360 nan 0.000 0.450 120 D N 0.418 120.820 120.400 0.004 0.000 2.218 120 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 120 D C 1.719 178.015 176.300 -0.007 0.000 0.976 120 D CA 0.877 54.894 54.000 0.028 0.000 0.853 120 D CB 0.123 40.925 40.800 0.003 0.000 0.939 120 D HN 0.189 nan 8.370 nan 0.000 0.481 121 L N -0.674 120.436 121.223 -0.188 0.000 2.640 121 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 121 L C 0.581 177.255 176.870 -0.328 0.000 1.123 121 L CA 0.055 54.503 54.840 -0.653 0.000 0.900 121 L CB 0.175 41.877 42.059 -0.595 0.000 1.146 121 L HN -0.124 nan 8.230 nan 0.000 0.484 122 Q N -1.024 118.789 119.800 0.023 0.000 2.416 122 Q HA -0.246 4.094 4.340 -0.000 0.000 0.235 122 Q C 0.568 176.611 176.000 0.073 0.000 0.773 122 Q CA 1.089 56.977 55.803 0.141 0.000 1.286 122 Q CB -1.803 27.159 28.738 0.374 0.000 1.556 122 Q HN 0.798 nan 8.270 nan 0.000 0.650 123 C N -0.857 118.436 119.300 -0.012 0.000 2.536 123 C HA 0.784 5.244 4.460 -0.000 0.000 0.385 123 C C 0.280 175.266 174.990 -0.005 0.000 2.253 123 C CA -0.205 58.809 59.018 -0.006 0.000 1.823 123 C CB 0.852 28.564 27.740 -0.046 0.000 2.000 123 C HN 0.408 nan 8.230 nan 0.000 0.444 124 D N -0.385 120.011 120.400 -0.007 0.000 2.433 124 D HA 0.338 4.978 4.640 -0.000 0.000 0.236 124 D C 0.825 177.118 176.300 -0.012 0.000 1.026 124 D CA -0.662 53.335 54.000 -0.004 0.000 0.884 124 D CB 1.445 42.247 40.800 0.004 0.000 1.384 124 D HN 0.549 nan 8.370 nan 0.000 0.477 125 I N 0.153 120.717 120.570 -0.010 0.000 2.354 125 I HA -0.337 3.833 4.170 -0.000 0.000 0.258 125 I C 2.177 178.287 176.117 -0.012 0.000 1.111 125 I CA 1.466 62.758 61.300 -0.012 0.000 1.390 125 I CB -0.161 37.834 38.000 -0.007 0.000 1.072 125 I HN 0.462 nan 8.210 nan 0.000 0.441 126 E N 0.344 120.539 120.200 -0.008 0.000 2.216 126 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 126 E C 1.416 178.011 176.600 -0.009 0.000 0.988 126 E CA 0.716 57.112 56.400 -0.007 0.000 0.834 126 E CB 0.078 29.777 29.700 -0.002 0.000 0.772 126 E HN 0.655 nan 8.360 nan 0.000 0.479 127 Q N 0.188 119.980 119.800 -0.013 0.000 2.225 127 Q HA 0.153 4.493 4.340 -0.000 0.000 0.222 127 Q C -0.543 175.441 176.000 -0.026 0.000 0.887 127 Q CA -0.062 55.731 55.803 -0.016 0.000 0.958 127 Q CB 0.971 29.700 28.738 -0.015 0.000 1.058 127 Q HN -0.133 nan 8.270 nan 0.000 0.459 128 V N 1.497 121.396 119.914 -0.025 0.000 2.445 128 V HA 0.233 4.353 4.120 -0.000 0.000 0.283 128 V C -0.671 175.410 176.094 -0.021 0.000 1.014 128 V CA -0.915 61.367 62.300 -0.030 0.000 0.852 128 V CB 1.399 33.199 31.823 -0.037 0.000 1.021 128 V HN 0.337 nan 8.190 nan 0.000 0.435 129 N N 3.065 121.755 118.700 -0.017 0.000 2.417 129 N HA 0.703 5.443 4.740 -0.000 0.000 0.300 129 N C -1.535 173.968 175.510 -0.012 0.000 1.102 129 N CA -0.255 52.788 53.050 -0.012 0.000 0.886 129 N CB 2.437 40.920 38.487 -0.007 0.000 1.203 129 N HN 0.364 nan 8.380 nan 0.000 0.496 130 V N 3.522 123.430 119.914 -0.010 0.000 2.567 130 V HA 0.318 4.438 4.120 -0.000 0.000 0.298 130 V C -0.376 175.716 176.094 -0.003 0.000 1.047 130 V CA -0.759 61.536 62.300 -0.008 0.000 0.880 130 V CB 1.589 33.407 31.823 -0.009 0.000 1.009 130 V HN 0.714 nan 8.190 nan 0.000 0.429 131 K N 3.555 123.955 120.400 -0.000 0.000 2.331 131 K HA 1.023 5.343 4.320 -0.000 0.000 0.238 131 K C -0.794 175.810 176.600 0.007 0.000 1.058 131 K CA -1.097 55.192 56.287 0.002 0.000 0.871 131 K CB 2.888 35.390 32.500 0.003 0.000 1.292 131 K HN 0.675 nan 8.250 nan 0.000 0.470 132 A N 0.675 123.500 122.820 0.008 0.000 2.437 132 A HA 0.574 4.894 4.320 -0.000 0.000 0.293 132 A C -0.900 176.690 177.584 0.010 0.000 1.038 132 A CA -0.616 51.428 52.037 0.012 0.000 0.708 132 A CB 1.476 20.487 19.000 0.019 0.000 1.251 132 A HN 0.788 nan 8.150 nan 0.000 0.409 133 T N -0.902 113.659 114.554 0.011 0.000 2.907 133 T HA 0.890 5.240 4.350 -0.000 0.000 0.290 133 T C -0.029 174.674 174.700 0.004 0.000 1.066 133 T CA -0.183 61.920 62.100 0.006 0.000 1.012 133 T CB 1.612 70.483 68.868 0.006 0.000 1.184 133 T HN 1.419 nan 8.240 nan 0.000 0.522 134 T N -2.050 112.503 114.554 -0.002 0.000 2.908 134 T HA 0.553 4.903 4.350 -0.000 0.000 0.290 134 T C 0.707 175.395 174.700 -0.020 0.000 1.034 134 T CA -0.496 61.600 62.100 -0.007 0.000 1.010 134 T CB 1.336 70.203 68.868 -0.002 0.000 1.068 134 T HN 0.889 nan 8.240 nan 0.000 0.481 135 T N -1.494 113.036 114.554 -0.039 0.000 3.332 135 T HA 0.234 4.584 4.350 -0.000 0.000 0.246 135 T C 0.513 175.189 174.700 -0.039 0.000 0.943 135 T CA -0.069 61.999 62.100 -0.053 0.000 0.922 135 T CB -1.013 67.793 68.868 -0.102 0.000 1.086 135 T HN 1.021 nan 8.240 nan 0.000 0.590 136 E N 2.005 122.191 120.200 -0.024 0.000 2.149 136 E HA -0.330 4.020 4.350 -0.000 0.000 0.191 136 E C 0.240 176.831 176.600 -0.015 0.000 1.384 136 E CA 0.993 57.384 56.400 -0.016 0.000 0.698 136 E CB -1.816 27.875 29.700 -0.014 0.000 1.086 136 E HN 0.760 nan 8.360 nan 0.000 0.338 137 K N -1.704 118.688 120.400 -0.014 0.000 3.529 137 K HA -0.225 4.095 4.320 -0.000 0.000 0.313 137 K C 0.171 176.763 176.600 -0.013 0.000 1.316 137 K CA 1.379 57.661 56.287 -0.007 0.000 0.988 137 K CB -1.345 31.155 32.500 -0.001 0.000 1.252 137 K HN 0.437 nan 8.250 nan 0.000 0.438 138 L N 0.278 121.483 121.223 -0.031 0.000 2.358 138 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 138 L C 1.306 178.131 176.870 -0.075 0.000 1.032 138 L CA 0.094 54.911 54.840 -0.037 0.000 0.805 138 L CB 1.291 43.328 42.059 -0.036 0.000 1.253 138 L HN 0.315 nan 8.230 nan 0.000 0.452 139 G N 0.701 109.466 108.800 -0.059 0.000 2.752 139 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.234 139 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.234 139 G C 0.069 174.917 174.900 -0.086 0.000 1.367 139 G CA 0.539 45.580 45.100 -0.099 0.000 0.879 139 G HN 0.872 nan 8.290 nan 0.000 0.563 140 F N -0.885 119.074 119.950 0.016 0.000 2.325 140 F HA 0.099 4.626 4.527 -0.000 0.000 0.299 140 F C 2.679 178.487 175.800 0.014 0.000 1.090 140 F CA 1.818 59.823 58.000 0.009 0.000 1.392 140 F CB -1.012 37.981 39.000 -0.010 0.000 1.053 140 F HN 0.691 nan 8.300 nan 0.000 0.521 141 T N -1.862 112.332 114.554 -0.601 0.000 2.857 141 T HA 0.056 4.406 4.350 -0.000 0.000 0.266 141 T C 2.219 176.888 174.700 -0.051 0.000 1.048 141 T CA 0.931 62.891 62.100 -0.234 0.000 1.139 141 T CB -1.339 67.327 68.868 -0.336 0.000 0.874 141 T HN 0.392 nan 8.240 nan 0.000 0.455 142 G N 1.375 110.115 108.800 -0.100 0.000 2.408 142 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 142 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 142 G C 1.778 176.693 174.900 0.026 0.000 1.150 142 G CA -0.050 45.033 45.100 -0.028 0.000 0.776 142 G HN 0.471 nan 8.290 nan 0.000 0.542 143 R N -0.129 120.398 120.500 0.046 0.000 2.323 143 R HA 0.109 4.449 4.340 -0.000 0.000 0.198 143 R C 0.623 176.996 176.300 0.123 0.000 0.988 143 R CA 0.248 56.394 56.100 0.077 0.000 1.041 143 R CB -0.038 30.314 30.300 0.087 0.000 0.926 143 R HN 0.385 nan 8.270 nan 0.000 0.476 144 Q N -0.587 119.311 119.800 0.164 0.000 2.487 144 Q HA -0.234 4.106 4.340 -0.000 0.000 0.279 144 Q C 0.065 176.307 176.000 0.403 0.000 1.228 144 Q CA 0.775 56.753 55.803 0.292 0.000 0.873 144 Q CB -0.947 27.898 28.738 0.178 0.000 1.260 144 Q HN 0.453 nan 8.270 nan 0.000 0.471 145 E N -1.265 119.109 120.200 0.290 0.000 2.318 145 E HA 0.162 4.512 4.350 -0.000 0.000 0.193 145 E C 0.989 177.583 176.600 -0.010 0.000 0.998 145 E CA 0.715 57.240 56.400 0.209 0.000 0.859 145 E CB 0.549 30.349 29.700 0.166 0.000 0.812 145 E HN 0.493 nan 8.360 nan 0.000 0.492 146 G N 0.186 108.894 108.800 -0.153 0.000 2.650 146 G HA2 0.580 4.540 3.960 -0.000 0.000 0.310 146 G HA3 0.580 4.540 3.960 -0.000 0.000 0.310 146 G C -1.820 172.750 174.900 -0.550 0.000 1.270 146 G CA -0.684 44.013 45.100 -0.672 0.000 0.810 146 G HN 0.064 nan 8.290 nan 0.000 0.493 147 I N -0.539 119.828 120.570 -0.337 0.000 2.752 147 I HA 0.737 4.907 4.170 -0.000 0.000 0.295 147 I C -0.525 175.574 176.117 -0.029 0.000 1.219 147 I CA -0.944 60.303 61.300 -0.089 0.000 1.030 147 I CB 1.995 39.982 38.000 -0.021 0.000 1.259 147 I HN 1.009 nan 8.210 nan 0.000 0.423 148 A N 5.263 128.071 122.820 -0.020 0.000 2.389 148 A HA 0.922 5.242 4.320 -0.000 0.000 0.293 148 A C -1.553 175.950 177.584 -0.136 0.000 1.186 148 A CA -0.543 51.426 52.037 -0.113 0.000 0.828 148 A CB 1.685 20.665 19.000 -0.033 0.000 1.369 148 A HN 0.894 nan 8.150 nan 0.000 0.446 149 C N -0.308 118.839 119.300 -0.255 0.000 3.199 149 C HA 0.616 5.076 4.460 -0.000 0.000 0.392 149 C C -1.536 173.346 174.990 -0.179 0.000 1.050 149 C CA -0.423 58.501 59.018 -0.157 0.000 1.222 149 C CB 0.576 28.235 27.740 -0.136 0.000 1.595 149 C HN 0.911 nan 8.230 nan 0.000 0.560 150 E N 2.330 122.519 120.200 -0.018 0.000 2.277 150 E HA 0.781 5.131 4.350 -0.000 0.000 0.266 150 E C -0.669 175.898 176.600 -0.055 0.000 0.901 150 E CA -0.580 55.844 56.400 0.039 0.000 0.782 150 E CB 2.252 32.078 29.700 0.211 0.000 1.228 150 E HN 0.962 nan 8.360 nan 0.000 0.424 151 A N 1.409 124.128 122.820 -0.168 0.000 2.520 151 A HA 0.635 4.954 4.320 -0.000 0.000 0.298 151 A C -1.233 176.287 177.584 -0.106 0.000 1.051 151 A CA -0.549 51.422 52.037 -0.110 0.000 0.690 151 A CB 1.440 20.382 19.000 -0.096 0.000 1.281 151 A HN 0.277 nan 8.150 nan 0.000 0.402 152 V N 0.079 119.984 119.914 -0.015 0.000 2.914 152 V HA 0.961 5.081 4.120 -0.000 0.000 0.314 152 V C 0.151 176.247 176.094 0.002 0.000 1.084 152 V CA -0.059 62.259 62.300 0.030 0.000 0.963 152 V CB 1.883 33.749 31.823 0.072 0.000 1.025 152 V HN 1.879 nan 8.190 nan 0.000 0.432 153 A N 2.826 125.648 122.820 0.004 0.000 2.566 153 A HA 0.847 5.167 4.320 -0.000 0.000 0.297 153 A C -1.839 175.735 177.584 -0.016 0.000 1.059 153 A CA -0.399 51.627 52.037 -0.018 0.000 0.691 153 A CB 1.617 20.595 19.000 -0.037 0.000 1.282 153 A HN 0.811 nan 8.150 nan 0.000 0.401 154 L N 1.882 123.094 121.223 -0.018 0.000 2.329 154 L HA 0.749 5.089 4.340 -0.000 0.000 0.279 154 L C -1.195 175.660 176.870 -0.024 0.000 1.014 154 L CA -0.496 54.335 54.840 -0.014 0.000 0.814 154 L CB 1.484 43.546 42.059 0.003 0.000 1.257 154 L HN 0.681 nan 8.230 nan 0.000 0.424 155 L N 5.996 127.193 121.223 -0.045 0.000 2.333 155 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 155 L C -0.805 176.130 176.870 0.108 0.000 1.004 155 L CA -0.567 54.248 54.840 -0.042 0.000 0.820 155 L CB 1.776 43.648 42.059 -0.311 0.000 1.247 155 L HN 0.526 nan 8.230 nan 0.000 0.416 156 I N 4.179 124.866 120.570 0.195 0.000 2.354 156 I HA 0.648 4.818 4.170 -0.000 0.000 0.292 156 I C 0.135 176.421 176.117 0.281 0.000 0.989 156 I CA -0.600 60.833 61.300 0.222 0.000 1.188 156 I CB 1.363 39.439 38.000 0.126 0.000 1.342 156 I HN 0.667 nan 8.210 nan 0.000 0.457 157 R N 0.000 120.619 120.500 0.199 0.000 2.786 157 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 157 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 157 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535