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 2rfr_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXDDLTNLAA RLRLLEDREE IRELIARYGP LADSGDAEAL SELWVEDGEY DATA SEQUENCE AVVGFATAKG RAAIAALIDG QTHRALXADG CAHFLGPATV TVEGDTATAR DATA SEQUENCE CHSVVFRCVS GTFGSHRVSA NRWTFRRTPA GWRAVRRENA LLDGSAAARA DATA SEQUENCE LLQF 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 3 D N 0.235 120.633 120.400 -0.003 0.000 2.398 3 D HA 0.069 4.709 4.640 -0.000 0.000 0.247 3 D C 1.535 177.834 176.300 -0.002 0.000 1.227 3 D CA -0.622 53.377 54.000 -0.002 0.000 0.980 3 D CB 1.144 41.943 40.800 -0.002 0.000 1.106 3 D HN -0.111 nan 8.370 nan 0.000 0.493 4 L N 0.134 121.356 121.223 -0.002 0.000 2.046 4 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 4 L C 2.134 179.003 176.870 -0.001 0.000 1.077 4 L CA 2.078 56.916 54.840 -0.002 0.000 0.747 4 L CB -1.051 41.006 42.059 -0.002 0.000 0.896 4 L HN 0.625 nan 8.230 nan 0.000 0.432 5 T N -0.512 114.041 114.554 -0.001 0.000 2.788 5 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 5 T C 1.809 176.509 174.700 0.000 0.000 1.044 5 T CA 1.503 63.603 62.100 -0.000 0.000 1.139 5 T CB -0.436 68.432 68.868 0.000 0.000 0.867 5 T HN 0.505 nan 8.240 nan 0.000 0.454 6 N N 0.997 119.697 118.700 -0.000 0.000 2.142 6 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 6 N C 1.950 177.460 175.510 -0.001 0.000 1.023 6 N CA 0.949 53.999 53.050 -0.000 0.000 0.852 6 N CB -0.150 38.336 38.487 -0.001 0.000 0.998 6 N HN 0.351 nan 8.380 nan 0.000 0.424 7 L N 0.843 122.064 121.223 -0.002 0.000 2.046 7 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 7 L C 2.764 179.632 176.870 -0.002 0.000 1.077 7 L CA 1.228 56.066 54.840 -0.003 0.000 0.747 7 L CB -0.653 41.404 42.059 -0.004 0.000 0.896 7 L HN 0.203 nan 8.230 nan 0.000 0.432 8 A N 0.183 123.003 122.820 -0.000 0.000 1.902 8 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 8 A C 2.543 180.130 177.584 0.005 0.000 1.181 8 A CA 1.781 53.819 52.037 0.002 0.000 0.623 8 A CB -0.612 18.389 19.000 0.002 0.000 0.818 8 A HN 0.409 nan 8.150 nan 0.000 0.443 9 A N -0.294 122.529 122.820 0.005 0.000 1.898 9 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 9 A C 2.246 179.834 177.584 0.007 0.000 1.181 9 A CA 1.535 53.578 52.037 0.009 0.000 0.620 9 A CB -0.428 18.576 19.000 0.008 0.000 0.819 9 A HN 0.535 nan 8.150 nan 0.000 0.442 10 R N -1.194 119.306 120.500 0.001 0.000 2.092 10 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 10 R C 2.090 178.386 176.300 -0.007 0.000 1.119 10 R CA 1.308 57.405 56.100 -0.004 0.000 0.970 10 R CB -0.477 29.819 30.300 -0.007 0.000 0.864 10 R HN 0.479 nan 8.270 nan 0.000 0.440 11 L N 1.181 122.401 121.223 -0.005 0.000 2.046 11 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 11 L C 2.325 179.194 176.870 -0.001 0.000 1.077 11 L CA 1.733 56.569 54.840 -0.007 0.000 0.747 11 L CB -0.430 41.626 42.059 -0.005 0.000 0.896 11 L HN 0.006 nan 8.230 nan 0.000 0.432 12 R N -0.777 119.729 120.500 0.011 0.000 2.091 12 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 12 R C 2.303 178.623 176.300 0.035 0.000 1.136 12 R CA 1.884 58.003 56.100 0.031 0.000 0.959 12 R CB -0.352 29.972 30.300 0.039 0.000 0.856 12 R HN 0.450 nan 8.270 nan 0.000 0.437 13 L N 0.444 121.677 121.223 0.016 0.000 2.046 13 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 13 L C 2.428 179.270 176.870 -0.047 0.000 1.077 13 L CA 1.129 55.967 54.840 -0.005 0.000 0.747 13 L CB -0.363 41.690 42.059 -0.011 0.000 0.896 13 L HN 0.286 nan 8.230 nan 0.000 0.432 14 L N -0.489 120.708 121.223 -0.044 0.000 2.042 14 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 14 L C 2.534 179.358 176.870 -0.077 0.000 1.076 14 L CA 1.417 56.218 54.840 -0.065 0.000 0.749 14 L CB -0.505 41.524 42.059 -0.050 0.000 0.893 14 L HN 0.317 nan 8.230 nan 0.000 0.432 15 E N -0.095 120.079 120.200 -0.043 0.000 2.077 15 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 15 E C 1.777 178.342 176.600 -0.059 0.000 0.989 15 E CA 1.304 57.684 56.400 -0.033 0.000 0.800 15 E CB -0.056 29.651 29.700 0.012 0.000 0.746 15 E HN 0.459 nan 8.360 nan 0.000 0.452 16 D N 0.446 120.818 120.400 -0.046 0.000 2.104 16 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 16 D C 1.993 177.986 176.300 -0.511 0.000 0.994 16 D CA 1.079 54.968 54.000 -0.186 0.000 0.830 16 D CB -0.172 40.604 40.800 -0.040 0.000 0.959 16 D HN 0.097 nan 8.370 nan 0.000 0.452 17 R N 0.328 120.611 120.500 -0.361 0.000 2.081 17 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 17 R C 2.225 178.313 176.300 -0.353 0.000 1.131 17 R CA 1.098 56.967 56.100 -0.386 0.000 0.960 17 R CB -0.154 29.993 30.300 -0.255 0.000 0.856 17 R HN 0.177 nan 8.270 nan 0.000 0.436 18 E N 1.119 121.168 120.200 -0.251 0.000 2.051 18 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 18 E C 1.760 178.216 176.600 -0.240 0.000 0.991 18 E CA 1.435 57.711 56.400 -0.206 0.000 0.799 18 E CB 0.072 29.692 29.700 -0.133 0.000 0.748 18 E HN 0.264 nan 8.360 nan 0.000 0.449 19 E N -0.262 119.791 120.200 -0.246 0.000 2.077 19 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 19 E C 2.097 178.479 176.600 -0.364 0.000 0.989 19 E CA 1.346 57.615 56.400 -0.217 0.000 0.800 19 E CB -0.103 29.549 29.700 -0.081 0.000 0.746 19 E HN 0.367 nan 8.360 nan 0.000 0.452 20 I N 0.383 120.582 120.570 -0.618 0.000 2.252 20 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 20 I C 2.526 178.227 176.117 -0.693 0.000 1.102 20 I CA 1.023 61.786 61.300 -0.894 0.000 1.385 20 I CB -0.181 37.081 38.000 -1.230 0.000 1.064 20 I HN 0.027 nan 8.210 nan 0.000 0.414 21 R N 0.329 120.525 120.500 -0.506 0.000 2.096 21 R HA -0.228 4.112 4.340 -0.000 0.000 0.235 21 R C 2.227 178.345 176.300 -0.304 0.000 1.127 21 R CA 1.589 57.461 56.100 -0.380 0.000 0.968 21 R CB -0.308 29.822 30.300 -0.285 0.000 0.861 21 R HN 0.277 nan 8.270 nan 0.000 0.440 22 E N 1.175 121.222 120.200 -0.255 0.000 2.077 22 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 22 E C 1.851 178.348 176.600 -0.172 0.000 0.989 22 E CA 1.058 57.353 56.400 -0.175 0.000 0.800 22 E CB -0.186 29.438 29.700 -0.128 0.000 0.746 22 E HN 0.235 nan 8.360 nan 0.000 0.452 23 L N 0.109 121.197 121.223 -0.224 0.000 2.012 23 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 23 L C 2.536 179.264 176.870 -0.237 0.000 1.073 23 L CA 1.451 56.178 54.840 -0.189 0.000 0.748 23 L CB -0.498 41.444 42.059 -0.195 0.000 0.891 23 L HN 0.237 nan 8.230 nan 0.000 0.431 24 I N -0.219 120.100 120.570 -0.419 0.000 2.226 24 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 24 I C 2.722 178.736 176.117 -0.172 0.000 1.100 24 I CA 1.152 62.151 61.300 -0.502 0.000 1.374 24 I CB -0.500 37.088 38.000 -0.686 0.000 1.057 24 I HN 0.199 nan 8.210 nan 0.000 0.413 25 A N 0.687 123.417 122.820 -0.150 0.000 2.067 25 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 25 A C 2.337 179.920 177.584 -0.002 0.000 1.158 25 A CA 1.124 53.120 52.037 -0.069 0.000 0.661 25 A CB -0.460 18.484 19.000 -0.094 0.000 0.801 25 A HN 0.334 nan 8.150 nan 0.000 0.452 26 R N -2.424 118.076 120.500 0.001 0.000 2.193 26 R HA -0.015 4.325 4.340 -0.000 0.000 0.213 26 R C 1.880 178.227 176.300 0.078 0.000 1.055 26 R CA 0.927 57.045 56.100 0.031 0.000 0.995 26 R CB -0.354 29.956 30.300 0.016 0.000 0.893 26 R HN 0.706 nan 8.270 nan 0.000 0.459 27 Y N 0.920 121.257 120.300 0.061 0.000 2.097 27 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 27 Y C 2.308 178.298 175.900 0.150 0.000 1.152 27 Y CA 1.949 60.138 58.100 0.149 0.000 1.136 27 Y CB -0.638 37.976 38.460 0.256 0.000 0.975 27 Y HN 0.023 nan 8.280 nan 0.000 0.498 28 G N -0.236 108.712 108.800 0.247 0.000 2.421 28 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 28 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 28 G C -0.606 174.360 174.900 0.111 0.000 1.171 28 G CA 0.911 46.161 45.100 0.250 0.000 0.775 28 G HN 0.364 nan 8.290 nan 0.000 0.543 29 P HA -0.074 nan 4.420 nan 0.000 0.216 29 P C 2.025 179.334 177.300 0.015 0.000 1.153 29 P CA 0.803 63.938 63.100 0.060 0.000 0.858 29 P CB -0.111 31.618 31.700 0.048 0.000 0.789 30 L N -1.373 119.825 121.223 -0.042 0.000 2.093 30 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 30 L C 2.494 179.295 176.870 -0.114 0.000 1.085 30 L CA 1.510 56.307 54.840 -0.071 0.000 0.755 30 L CB -1.169 40.842 42.059 -0.080 0.000 0.904 30 L HN -0.051 nan 8.230 nan 0.000 0.435 31 A N -0.154 122.519 122.820 -0.244 0.000 1.877 31 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 31 A C 1.928 179.557 177.584 0.075 0.000 1.186 31 A CA 1.904 53.791 52.037 -0.250 0.000 0.620 31 A CB -0.473 18.194 19.000 -0.556 0.000 0.822 31 A HN 0.336 nan 8.150 nan 0.000 0.443 32 D N -0.116 120.349 120.400 0.107 0.000 2.269 32 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 32 D C 2.099 178.469 176.300 0.117 0.000 0.963 32 D CA 1.511 55.620 54.000 0.181 0.000 0.864 32 D CB -0.147 40.781 40.800 0.215 0.000 0.936 32 D HN 0.580 nan 8.370 nan 0.000 0.505 33 S N -1.014 114.734 115.700 0.080 0.000 2.575 33 S HA 0.279 4.749 4.470 -0.000 0.000 0.215 33 S C 1.653 176.288 174.600 0.060 0.000 0.966 33 S CA 0.465 58.701 58.200 0.059 0.000 0.911 33 S CB 0.413 63.638 63.200 0.042 0.000 0.780 33 S HN 0.233 nan 8.310 nan 0.000 0.514 34 G N 1.660 110.511 108.800 0.085 0.000 2.160 34 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 34 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 34 G C -0.194 174.728 174.900 0.038 0.000 1.008 34 G CA 0.178 45.330 45.100 0.086 0.000 0.724 34 G HN 0.584 nan 8.290 nan 0.000 0.514 35 D N 0.609 121.017 120.400 0.013 0.000 2.619 35 D HA 0.606 5.246 4.640 -0.000 0.000 0.224 35 D C 1.650 177.946 176.300 -0.006 0.000 1.133 35 D CA 0.517 54.521 54.000 0.007 0.000 1.017 35 D CB 0.108 40.913 40.800 0.008 0.000 1.077 35 D HN 0.403 nan 8.370 nan 0.000 0.503 36 A N 2.925 125.742 122.820 -0.005 0.000 1.902 36 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 36 A C 1.997 179.584 177.584 0.005 0.000 1.181 36 A CA 1.456 53.482 52.037 -0.018 0.000 0.623 36 A CB -0.335 18.656 19.000 -0.015 0.000 0.818 36 A HN 0.591 nan 8.150 nan 0.000 0.443 37 E N -0.177 120.032 120.200 0.016 0.000 2.031 37 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 37 E C 2.173 178.805 176.600 0.052 0.000 0.994 37 E CA 1.172 57.590 56.400 0.031 0.000 0.800 37 E CB -0.294 29.422 29.700 0.027 0.000 0.752 37 E HN 0.511 nan 8.360 nan 0.000 0.447 38 A N 1.350 124.198 122.820 0.047 0.000 1.933 38 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 38 A C 2.239 179.881 177.584 0.097 0.000 1.175 38 A CA 1.316 53.391 52.037 0.063 0.000 0.628 38 A CB -0.752 18.273 19.000 0.043 0.000 0.814 38 A HN 0.458 nan 8.150 nan 0.000 0.444 39 L N 0.474 121.745 121.223 0.080 0.000 2.046 39 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 39 L C 2.821 179.883 176.870 0.320 0.000 1.077 39 L CA 2.340 57.266 54.840 0.143 0.000 0.747 39 L CB -0.340 41.722 42.059 0.005 0.000 0.896 39 L HN 0.540 nan 8.230 nan 0.000 0.432 40 S N -1.076 114.743 115.700 0.199 0.000 2.399 40 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 40 S C 1.605 176.390 174.600 0.309 0.000 1.022 40 S CA 1.338 59.659 58.200 0.202 0.000 0.983 40 S CB -0.614 62.617 63.200 0.051 0.000 0.803 40 S HN 0.632 nan 8.310 nan 0.000 0.480 41 E N 0.975 121.315 120.200 0.233 0.000 2.511 41 E HA 0.162 4.512 4.350 -0.000 0.000 0.196 41 E C 1.535 178.275 176.600 0.234 0.000 1.066 41 E CA 0.211 56.734 56.400 0.204 0.000 0.871 41 E CB -0.322 29.454 29.700 0.126 0.000 0.863 41 E HN 0.573 nan 8.360 nan 0.000 0.520 42 L N -0.087 121.321 121.223 0.309 0.000 2.275 42 L HA -0.070 4.270 4.340 -0.000 0.000 0.215 42 L C 1.230 178.212 176.870 0.186 0.000 1.119 42 L CA 0.610 55.577 54.840 0.212 0.000 0.790 42 L CB -0.165 41.988 42.059 0.157 0.000 0.919 42 L HN 0.209 nan 8.230 nan 0.000 0.443 43 W N 0.413 121.800 121.300 0.144 0.000 2.436 43 W HA 0.376 5.036 4.660 0.000 0.000 0.347 43 W C 0.218 176.791 176.519 0.090 0.000 1.136 43 W CA -1.089 56.326 57.345 0.117 0.000 1.286 43 W CB 1.239 30.748 29.460 0.082 0.000 1.253 43 W HN -0.331 nan 8.180 nan 0.000 0.617 44 V N -0.156 119.946 119.914 0.313 0.000 3.332 44 V HA -0.079 4.041 4.120 -0.000 0.000 0.305 44 V C 1.029 177.233 176.094 0.184 0.000 1.114 44 V CA 0.275 62.693 62.300 0.198 0.000 1.194 44 V CB 0.448 32.359 31.823 0.146 0.000 1.027 44 V HN 0.735 nan 8.190 nan 0.000 0.492 45 E N 1.461 121.730 120.200 0.114 0.000 2.118 45 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 45 E C 0.965 177.601 176.600 0.060 0.000 0.992 45 E CA 1.698 58.146 56.400 0.080 0.000 0.804 45 E CB -0.092 29.640 29.700 0.054 0.000 0.741 45 E HN 1.061 nan 8.360 nan 0.000 0.458 46 D N -0.149 120.289 120.400 0.064 0.000 2.491 46 D HA 0.079 4.719 4.640 -0.000 0.000 0.228 46 D C 0.521 176.856 176.300 0.057 0.000 1.183 46 D CA -0.249 53.776 54.000 0.042 0.000 0.827 46 D CB -0.287 40.533 40.800 0.034 0.000 0.989 46 D HN -0.043 nan 8.370 nan 0.000 0.494 47 G N -0.052 108.808 108.800 0.101 0.000 2.636 47 G HA2 0.331 4.291 3.960 -0.000 0.000 0.246 47 G HA3 0.331 4.291 3.960 -0.000 0.000 0.246 47 G C -0.302 174.584 174.900 -0.023 0.000 1.216 47 G CA -0.423 44.785 45.100 0.179 0.000 0.854 47 G HN 0.212 nan 8.290 nan 0.000 0.572 48 E N -0.874 119.349 120.200 0.037 0.000 2.317 48 E HA 0.326 4.676 4.350 -0.000 0.000 0.270 48 E C -1.795 174.809 176.600 0.006 0.000 0.885 48 E CA -0.771 55.602 56.400 -0.046 0.000 0.760 48 E CB 2.738 32.449 29.700 0.018 0.000 1.227 48 E HN 0.362 nan 8.360 nan 0.000 0.434 49 Y N 1.255 121.408 120.300 -0.245 0.000 2.327 49 Y HA 0.574 5.124 4.550 0.000 0.000 0.325 49 Y C -1.541 174.258 175.900 -0.169 0.000 0.999 49 Y CA -1.532 56.438 58.100 -0.216 0.000 1.195 49 Y CB 1.017 39.255 38.460 -0.370 0.000 1.132 49 Y HN 0.615 nan 8.280 nan 0.000 0.455 50 A N 5.566 128.477 122.820 0.152 0.000 2.318 50 A HA 0.850 5.170 4.320 -0.000 0.000 0.324 50 A C -1.588 175.980 177.584 -0.027 0.000 1.170 50 A CA -0.577 51.464 52.037 0.006 0.000 0.810 50 A CB 1.136 20.148 19.000 0.019 0.000 1.198 50 A HN 0.442 nan 8.150 nan 0.000 0.484 51 V N 2.887 122.749 119.914 -0.086 0.000 2.638 51 V HA 0.269 4.389 4.120 -0.000 0.000 0.306 51 V C 0.082 176.247 176.094 0.119 0.000 1.052 51 V CA -0.774 61.483 62.300 -0.072 0.000 0.885 51 V CB 1.739 33.322 31.823 -0.400 0.000 0.999 51 V HN 0.708 nan 8.190 nan 0.000 0.424 52 V N 4.246 124.228 119.914 0.113 0.000 2.644 52 V HA 0.311 4.431 4.120 -0.000 0.000 0.305 52 V C 1.520 177.729 176.094 0.191 0.000 1.053 52 V CA 1.850 64.220 62.300 0.116 0.000 1.186 52 V CB 0.226 32.092 31.823 0.071 0.000 0.895 52 V HN 1.446 nan 8.190 nan 0.000 0.490 53 G N 3.918 112.769 108.800 0.085 0.000 2.143 53 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 53 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 53 G C -0.307 174.467 174.900 -0.210 0.000 0.981 53 G CA 0.093 45.161 45.100 -0.053 0.000 0.665 53 G HN 0.524 nan 8.290 nan 0.000 0.528 54 F N 0.466 120.381 119.950 -0.058 0.000 2.561 54 F HA 0.790 5.317 4.527 -0.000 0.000 0.321 54 F C 0.682 176.437 175.800 -0.074 0.000 1.065 54 F CA -0.734 57.223 58.000 -0.073 0.000 0.934 54 F CB 1.677 40.612 39.000 -0.109 0.000 1.215 54 F HN 0.299 nan 8.300 nan 0.000 0.471 55 A N 1.053 123.935 122.820 0.104 0.000 2.540 55 A HA 0.375 4.695 4.320 -0.000 0.000 0.239 55 A C 0.098 177.694 177.584 0.021 0.000 1.061 55 A CA -0.058 52.003 52.037 0.039 0.000 0.758 55 A CB -0.418 18.591 19.000 0.016 0.000 0.991 55 A HN 0.708 nan 8.150 nan 0.000 0.502 56 T N 2.245 116.794 114.554 -0.008 0.000 2.870 56 T HA 0.427 4.777 4.350 -0.000 0.000 0.300 56 T C 0.576 175.238 174.700 -0.064 0.000 0.989 56 T CA 0.632 62.708 62.100 -0.040 0.000 1.139 56 T CB 0.773 69.627 68.868 -0.023 0.000 0.920 56 T HN 0.989 nan 8.240 nan 0.000 0.537 57 A N 3.476 126.231 122.820 -0.110 0.000 2.302 57 A HA 0.544 4.864 4.320 -0.000 0.000 0.295 57 A C 0.241 177.750 177.584 -0.125 0.000 1.235 57 A CA -0.477 51.483 52.037 -0.128 0.000 0.876 57 A CB 0.105 18.992 19.000 -0.188 0.000 1.133 57 A HN 0.531 nan 8.150 nan 0.000 0.533 58 K N 2.551 122.894 120.400 -0.095 0.000 2.358 58 K HA 0.634 4.954 4.320 -0.000 0.000 0.260 58 K C 0.006 176.560 176.600 -0.077 0.000 0.956 58 K CA 0.576 56.815 56.287 -0.080 0.000 0.834 58 K CB 0.881 33.356 32.500 -0.042 0.000 1.102 58 K HN 2.064 nan 8.250 nan 0.000 0.431 59 G N 3.129 111.877 108.800 -0.087 0.000 2.690 59 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 59 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 59 G C 0.189 175.033 174.900 -0.095 0.000 1.277 59 G CA -0.264 44.799 45.100 -0.062 0.000 0.799 59 G HN 0.608 nan 8.290 nan 0.000 0.613 60 R N 0.838 121.309 120.500 -0.049 0.000 2.096 60 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 60 R C 3.214 179.481 176.300 -0.055 0.000 1.127 60 R CA 2.242 58.316 56.100 -0.044 0.000 0.968 60 R CB -0.363 29.950 30.300 0.022 0.000 0.861 60 R HN 0.895 nan 8.270 nan 0.000 0.440 61 A N 1.166 123.962 122.820 -0.039 0.000 1.902 61 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 61 A C 2.350 179.901 177.584 -0.055 0.000 1.181 61 A CA 1.738 53.754 52.037 -0.035 0.000 0.623 61 A CB -0.584 18.402 19.000 -0.023 0.000 0.818 61 A HN 0.407 nan 8.150 nan 0.000 0.443 62 A N -0.256 122.520 122.820 -0.074 0.000 1.930 62 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 62 A C 2.108 179.617 177.584 -0.124 0.000 1.175 62 A CA 1.395 53.379 52.037 -0.087 0.000 0.627 62 A CB -0.533 18.415 19.000 -0.088 0.000 0.815 62 A HN 0.494 nan 8.150 nan 0.000 0.443 63 I N -0.278 120.186 120.570 -0.175 0.000 2.202 63 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 63 I C 2.969 179.000 176.117 -0.144 0.000 1.091 63 I CA 0.982 62.140 61.300 -0.236 0.000 1.368 63 I CB -0.352 37.372 38.000 -0.461 0.000 1.058 63 I HN 0.342 nan 8.210 nan 0.000 0.410 64 A N 0.857 123.619 122.820 -0.096 0.000 1.940 64 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 64 A C 2.510 180.060 177.584 -0.057 0.000 1.176 64 A CA 1.906 53.908 52.037 -0.058 0.000 0.631 64 A CB -0.813 18.170 19.000 -0.028 0.000 0.814 64 A HN 0.444 nan 8.150 nan 0.000 0.446 65 A N -0.384 122.402 122.820 -0.056 0.000 2.019 65 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 65 A C 2.089 179.646 177.584 -0.046 0.000 1.164 65 A CA 1.307 53.320 52.037 -0.040 0.000 0.644 65 A CB -0.546 18.432 19.000 -0.036 0.000 0.805 65 A HN 0.499 nan 8.150 nan 0.000 0.449 66 L N -0.445 120.729 121.223 -0.081 0.000 2.046 66 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 66 L C 2.226 179.029 176.870 -0.111 0.000 1.077 66 L CA 0.873 55.654 54.840 -0.097 0.000 0.747 66 L CB -0.492 41.476 42.059 -0.151 0.000 0.896 66 L HN 0.303 nan 8.230 nan 0.000 0.432 67 I N -0.487 119.986 120.570 -0.162 0.000 2.500 67 I HA -0.176 3.994 4.170 -0.000 0.000 0.252 67 I C 1.746 177.883 176.117 0.033 0.000 1.142 67 I CA 1.240 62.406 61.300 -0.222 0.000 1.451 67 I CB -1.015 36.847 38.000 -0.229 0.000 1.093 67 I HN 0.238 nan 8.210 nan 0.000 0.430 68 D N 1.061 121.470 120.400 0.015 0.000 2.363 68 D HA 0.034 4.674 4.640 -0.000 0.000 0.220 68 D C 1.288 177.621 176.300 0.055 0.000 0.994 68 D CA 0.272 54.298 54.000 0.043 0.000 0.890 68 D CB 0.065 40.876 40.800 0.018 0.000 0.906 68 D HN 0.231 nan 8.370 nan 0.000 0.530 69 G N 0.306 109.142 108.800 0.061 0.000 2.527 69 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.248 69 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.248 69 G C 0.877 175.826 174.900 0.082 0.000 1.231 69 G CA -0.341 44.796 45.100 0.062 0.000 0.838 69 G HN 0.019 nan 8.290 nan 0.000 0.570 70 Q N -0.536 119.300 119.800 0.060 0.000 2.062 70 Q HA -0.245 4.095 4.340 -0.000 0.000 0.209 70 Q C 2.953 178.990 176.000 0.062 0.000 0.996 70 Q CA 2.778 58.612 55.803 0.052 0.000 0.859 70 Q CB -0.287 28.476 28.738 0.041 0.000 0.920 70 Q HN 0.821 nan 8.270 nan 0.000 0.415 71 T N -2.590 112.014 114.554 0.083 0.000 2.777 71 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 71 T C 1.636 176.398 174.700 0.105 0.000 1.040 71 T CA 1.563 63.719 62.100 0.092 0.000 1.141 71 T CB -0.513 68.428 68.868 0.122 0.000 0.868 71 T HN 0.387 nan 8.240 nan 0.000 0.444 72 H N 1.665 120.767 119.070 0.054 0.000 2.357 72 H HA 0.116 4.672 4.556 0.000 0.000 0.301 72 H C 2.525 177.883 175.328 0.050 0.000 1.082 72 H CA 1.367 57.451 56.048 0.060 0.000 1.342 72 H CB -0.037 29.746 29.762 0.035 0.000 1.389 72 H HN 0.104 nan 8.280 nan 0.000 0.511 73 R N 0.164 120.677 120.500 0.021 0.000 2.096 73 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 73 R C 2.407 178.672 176.300 -0.059 0.000 1.127 73 R CA 1.004 57.087 56.100 -0.028 0.000 0.968 73 R CB -0.825 29.494 30.300 0.032 0.000 0.861 73 R HN 0.468 nan 8.270 nan 0.000 0.440 74 A N 1.443 124.243 122.820 -0.034 0.000 1.930 74 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 74 A C 1.584 179.129 177.584 -0.064 0.000 1.175 74 A CA 0.497 52.514 52.037 -0.033 0.000 0.627 74 A CB -0.365 18.631 19.000 -0.007 0.000 0.815 74 A HN 0.107 nan 8.150 nan 0.000 0.443 78 D N 0.850 121.231 120.400 -0.032 0.000 2.144 78 D HA 0.301 4.941 4.640 -0.000 0.000 0.199 78 D C 1.175 177.469 176.300 -0.010 0.000 0.984 78 D CA 2.427 56.407 54.000 -0.032 0.000 0.834 78 D CB -0.126 40.643 40.800 -0.051 0.000 0.955 78 D HN 1.507 nan 8.370 nan 0.000 0.465 79 G N -0.022 108.784 108.800 0.010 0.000 3.444 79 G HA2 0.051 4.011 3.960 -0.000 0.000 0.685 79 G HA3 0.051 4.011 3.960 -0.000 0.000 0.685 79 G C -0.250 174.702 174.900 0.087 0.000 1.145 79 G CA -0.628 44.511 45.100 0.065 0.000 0.973 79 G HN 0.549 nan 8.290 nan 0.000 0.525 80 C N 1.117 120.477 119.300 0.100 0.000 2.994 80 C HA 1.088 5.548 4.460 -0.000 0.000 0.305 80 C C 0.303 175.400 174.990 0.178 0.000 1.251 80 C CA -0.207 58.881 59.018 0.116 0.000 1.478 80 C CB 1.528 29.306 27.740 0.063 0.000 1.922 80 C HN 2.577 nan 8.230 nan 0.000 0.472 81 A N 0.918 123.857 122.820 0.198 0.000 2.343 81 A HA 0.748 5.068 4.320 -0.000 0.000 0.308 81 A C -1.228 176.513 177.584 0.261 0.000 1.092 81 A CA -0.302 51.904 52.037 0.282 0.000 0.751 81 A CB 0.384 19.543 19.000 0.265 0.000 1.203 81 A HN 1.013 nan 8.150 nan 0.000 0.452 82 H N 1.218 120.508 119.070 0.366 0.000 2.787 82 H HA 0.354 4.910 4.556 -0.000 0.000 0.275 82 H C -1.291 174.304 175.328 0.445 0.000 1.183 82 H CA 0.145 56.434 56.048 0.402 0.000 1.290 82 H CB 0.368 30.381 29.762 0.419 0.000 1.438 82 H HN 0.529 nan 8.280 nan 0.000 0.487 83 F N 4.680 124.821 119.950 0.317 0.000 2.307 83 F HA 0.310 4.837 4.527 0.000 0.000 0.369 83 F C -1.292 174.659 175.800 0.251 0.000 1.076 83 F CA -1.079 57.102 58.000 0.301 0.000 1.149 83 F CB 0.192 39.459 39.000 0.445 0.000 1.410 83 F HN 0.283 nan 8.300 nan 0.000 0.481 84 L N 4.944 126.191 121.223 0.040 0.000 2.292 84 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 84 L C 0.869 177.651 176.870 -0.147 0.000 1.065 84 L CA -0.079 54.785 54.840 0.040 0.000 0.806 84 L CB 1.175 43.308 42.059 0.124 0.000 1.175 84 L HN 0.591 nan 8.230 nan 0.000 0.431 85 G N 2.874 111.647 108.800 -0.044 0.000 2.588 85 G HA2 0.504 4.463 3.960 -0.000 0.000 0.281 85 G HA3 0.504 4.463 3.960 -0.000 0.000 0.281 85 G C -2.497 172.369 174.900 -0.056 0.000 1.236 85 G CA -1.118 43.943 45.100 -0.065 0.000 0.969 85 G HN 0.461 nan 8.290 nan 0.000 0.504 86 P HA 0.326 nan 4.420 nan 0.000 0.265 86 P C -0.321 176.951 177.300 -0.046 0.000 1.193 86 P CA 0.157 63.221 63.100 -0.059 0.000 0.765 86 P CB 0.868 32.546 31.700 -0.037 0.000 0.823 87 A N 2.392 125.156 122.820 -0.094 0.000 2.312 87 A HA 0.537 4.857 4.320 -0.000 0.000 0.328 87 A C 0.183 177.710 177.584 -0.095 0.000 1.158 87 A CA -0.370 51.606 52.037 -0.102 0.000 0.821 87 A CB 0.524 19.415 19.000 -0.181 0.000 1.170 87 A HN 0.460 nan 8.150 nan 0.000 0.490 88 T N 1.139 115.651 114.554 -0.070 0.000 2.856 88 T HA 0.514 4.864 4.350 -0.000 0.000 0.292 88 T C -0.601 174.046 174.700 -0.088 0.000 0.980 88 T CA -0.129 61.930 62.100 -0.069 0.000 1.091 88 T CB -0.054 68.789 68.868 -0.041 0.000 0.936 88 T HN 0.570 nan 8.240 nan 0.000 0.503 89 V N 4.892 124.737 119.914 -0.114 0.000 2.588 89 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 89 V C -0.029 175.994 176.094 -0.118 0.000 1.042 89 V CA -0.811 61.400 62.300 -0.150 0.000 0.877 89 V CB 2.402 34.072 31.823 -0.256 0.000 0.996 89 V HN 1.021 nan 8.190 nan 0.000 0.425 90 T N 3.818 118.318 114.554 -0.090 0.000 2.809 90 T HA 0.543 4.893 4.350 -0.000 0.000 0.284 90 T C -0.470 174.188 174.700 -0.070 0.000 0.992 90 T CA -0.368 61.694 62.100 -0.064 0.000 0.957 90 T CB 1.551 70.406 68.868 -0.022 0.000 0.942 90 T HN 0.345 nan 8.240 nan 0.000 0.439 91 V N 3.068 122.932 119.914 -0.083 0.000 2.427 91 V HA 0.491 4.611 4.120 -0.000 0.000 0.286 91 V C 0.115 176.228 176.094 0.032 0.000 1.034 91 V CA -0.637 61.633 62.300 -0.051 0.000 0.893 91 V CB 1.676 33.437 31.823 -0.104 0.000 0.982 91 V HN 0.858 nan 8.190 nan 0.000 0.452 92 E N 2.998 123.254 120.200 0.094 0.000 2.518 92 E HA 0.560 4.910 4.350 -0.000 0.000 0.240 92 E C 0.674 177.350 176.600 0.127 0.000 0.996 92 E CA -0.041 56.413 56.400 0.090 0.000 0.768 92 E CB 0.928 30.672 29.700 0.073 0.000 1.329 92 E HN 1.432 nan 8.360 nan 0.000 0.408 93 G N 2.977 111.848 108.800 0.119 0.000 2.601 93 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.306 93 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.306 93 G C 0.442 175.439 174.900 0.161 0.000 1.172 93 G CA 0.567 45.733 45.100 0.111 0.000 0.966 93 G HN 0.579 nan 8.290 nan 0.000 0.542 94 D N 1.862 122.322 120.400 0.100 0.000 2.395 94 D HA 0.324 4.964 4.640 -0.000 0.000 0.213 94 D C 1.256 177.600 176.300 0.074 0.000 1.110 94 D CA 1.233 55.221 54.000 -0.021 0.000 0.835 94 D CB 0.503 41.240 40.800 -0.105 0.000 0.965 94 D HN 0.815 nan 8.370 nan 0.000 0.505 95 T N -2.258 112.473 114.554 0.296 0.000 2.907 95 T HA 0.853 5.203 4.350 -0.000 0.000 0.290 95 T C -0.509 174.456 174.700 0.442 0.000 1.066 95 T CA -0.888 61.443 62.100 0.385 0.000 1.012 95 T CB 2.903 71.894 68.868 0.206 0.000 1.184 95 T HN -0.044 nan 8.240 nan 0.000 0.522 96 A N 0.572 123.619 122.820 0.378 0.000 2.610 96 A HA 0.792 5.112 4.320 -0.000 0.000 0.291 96 A C -0.677 177.065 177.584 0.263 0.000 1.086 96 A CA -0.937 51.210 52.037 0.183 0.000 0.677 96 A CB 1.429 20.340 19.000 -0.148 0.000 1.278 96 A HN 0.979 nan 8.150 nan 0.000 0.414 97 T N 0.481 115.135 114.554 0.168 0.000 2.893 97 T HA 0.792 5.142 4.350 -0.000 0.000 0.293 97 T C -0.371 174.422 174.700 0.155 0.000 1.027 97 T CA 0.212 62.419 62.100 0.179 0.000 0.988 97 T CB 1.715 70.639 68.868 0.095 0.000 1.043 97 T HN 1.784 nan 8.240 nan 0.000 0.461 98 A N 2.767 125.725 122.820 0.230 0.000 2.454 98 A HA 0.913 5.232 4.320 -0.000 0.000 0.302 98 A C -0.843 176.826 177.584 0.142 0.000 1.079 98 A CA -0.978 51.133 52.037 0.124 0.000 0.731 98 A CB 1.464 20.505 19.000 0.070 0.000 1.299 98 A HN 0.769 nan 8.150 nan 0.000 0.413 99 R N -0.494 120.042 120.500 0.061 0.000 2.686 99 R HA 0.708 5.048 4.340 -0.000 0.000 0.283 99 R C -0.940 175.358 176.300 -0.003 0.000 0.978 99 R CA -0.354 55.775 56.100 0.049 0.000 0.897 99 R CB 1.936 32.231 30.300 -0.009 0.000 1.192 99 R HN 1.165 nan 8.270 nan 0.000 0.457 100 C N -0.728 118.569 119.300 -0.005 0.000 3.321 100 C HA 0.583 5.043 4.460 -0.000 0.000 0.329 100 C C -0.836 174.085 174.990 -0.115 0.000 1.394 100 C CA -1.192 57.802 59.018 -0.040 0.000 1.291 100 C CB 1.013 28.777 27.740 0.041 0.000 1.606 100 C HN 0.916 nan 8.230 nan 0.000 0.463 101 H N 0.779 119.895 119.070 0.077 0.000 2.496 101 H HA 0.764 5.320 4.556 -0.000 0.000 0.342 101 H C 0.342 175.732 175.328 0.103 0.000 1.170 101 H CA 0.625 56.723 56.048 0.082 0.000 1.274 101 H CB 1.471 31.278 29.762 0.075 0.000 1.538 101 H HN 1.009 nan 8.280 nan 0.000 0.542 102 S N 0.834 116.679 115.700 0.240 0.000 2.541 102 S HA 0.659 5.129 4.470 -0.000 0.000 0.280 102 S C -1.280 173.420 174.600 0.166 0.000 1.112 102 S CA -0.879 57.450 58.200 0.215 0.000 0.925 102 S CB 1.369 64.690 63.200 0.202 0.000 1.067 102 S HN 0.337 nan 8.310 nan 0.000 0.479 103 V N 2.317 122.333 119.914 0.170 0.000 2.540 103 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 103 V C -0.571 175.472 176.094 -0.084 0.000 1.035 103 V CA -0.777 61.490 62.300 -0.055 0.000 0.873 103 V CB 1.870 33.524 31.823 -0.282 0.000 0.992 103 V HN 0.857 nan 8.190 nan 0.000 0.428 104 V N 5.402 125.222 119.914 -0.157 0.000 2.334 104 V HA 0.399 4.519 4.120 -0.000 0.000 0.267 104 V C -0.288 175.684 176.094 -0.203 0.000 1.040 104 V CA -0.267 61.937 62.300 -0.162 0.000 0.866 104 V CB 0.353 32.130 31.823 -0.078 0.000 1.019 104 V HN 0.617 nan 8.190 nan 0.000 0.468 105 F N 4.359 124.306 119.950 -0.005 0.000 2.396 105 F HA 0.603 5.130 4.527 -0.000 0.000 0.343 105 F C 0.636 176.453 175.800 0.029 0.000 1.104 105 F CA -0.169 57.842 58.000 0.019 0.000 1.161 105 F CB 0.848 39.828 39.000 -0.033 0.000 1.146 105 F HN 0.349 nan 8.300 nan 0.000 0.522 106 R N 2.353 122.991 120.500 0.229 0.000 2.628 106 R HA 0.521 4.861 4.340 -0.000 0.000 0.288 106 R C -1.668 174.717 176.300 0.141 0.000 0.980 106 R CA -0.701 55.465 56.100 0.111 0.000 0.891 106 R CB 1.622 31.898 30.300 -0.039 0.000 1.188 106 R HN 0.849 nan 8.270 nan 0.000 0.450 107 C N 5.063 124.407 119.300 0.074 0.000 2.394 107 C HA 0.598 5.058 4.460 -0.000 0.000 0.362 107 C C -0.485 174.429 174.990 -0.125 0.000 1.268 107 C CA -0.125 58.816 59.018 -0.129 0.000 1.828 107 C CB -0.131 27.497 27.740 -0.187 0.000 2.442 107 C HN 0.497 nan 8.230 nan 0.000 0.549 108 V N 6.681 126.506 119.914 -0.147 0.000 2.483 108 V HA 0.435 4.555 4.120 -0.000 0.000 0.297 108 V C 0.450 176.472 176.094 -0.119 0.000 1.027 108 V CA -0.299 61.944 62.300 -0.095 0.000 0.855 108 V CB 1.707 33.506 31.823 -0.041 0.000 0.995 108 V HN 1.054 nan 8.190 nan 0.000 0.424 109 S N 3.596 119.237 115.700 -0.099 0.000 3.614 109 S HA -0.200 4.270 4.470 -0.000 0.000 0.360 109 S C 1.395 175.919 174.600 -0.125 0.000 1.023 109 S CA 1.426 59.573 58.200 -0.088 0.000 1.114 109 S CB -1.295 61.870 63.200 -0.059 0.000 0.907 109 S HN 2.335 nan 8.310 nan 0.000 0.470 110 G N -0.393 108.296 108.800 -0.186 0.000 2.162 110 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 110 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 110 G C 0.167 174.862 174.900 -0.342 0.000 0.976 110 G CA 0.920 45.880 45.100 -0.234 0.000 0.655 110 G HN 1.780 nan 8.290 nan 0.000 0.533 111 T N -2.244 112.082 114.554 -0.379 0.000 2.916 111 T HA 0.782 5.132 4.350 -0.000 0.000 0.292 111 T C -0.547 173.859 174.700 -0.490 0.000 1.064 111 T CA -1.049 60.826 62.100 -0.375 0.000 1.011 111 T CB 2.257 71.053 68.868 -0.120 0.000 1.152 111 T HN 0.412 nan 8.240 nan 0.000 0.510 112 F N -0.100 119.862 119.950 0.020 0.000 2.480 112 F HA 0.800 5.327 4.527 0.000 0.000 0.329 112 F C 0.909 176.760 175.800 0.085 0.000 1.091 112 F CA -0.314 57.714 58.000 0.046 0.000 0.972 112 F CB 2.319 41.325 39.000 0.011 0.000 1.150 112 F HN 1.113 nan 8.300 nan 0.000 0.467 113 G N -0.236 108.739 108.800 0.292 0.000 2.695 113 G HA2 0.502 4.462 3.960 -0.000 0.000 0.290 113 G HA3 0.502 4.462 3.960 -0.000 0.000 0.290 113 G C -1.592 173.435 174.900 0.211 0.000 1.410 113 G CA -1.088 44.143 45.100 0.218 0.000 0.844 113 G HN 0.630 nan 8.290 nan 0.000 0.478 114 S N -0.804 114.937 115.700 0.068 0.000 2.473 114 S HA 0.200 4.670 4.470 -0.000 0.000 0.312 114 S C 0.739 175.316 174.600 -0.038 0.000 1.087 114 S CA -0.391 57.722 58.200 -0.145 0.000 1.077 114 S CB 0.987 64.039 63.200 -0.246 0.000 1.065 114 S HN 0.807 nan 8.310 nan 0.000 0.510 115 H N 3.686 122.693 119.070 -0.106 0.000 2.357 115 H HA 0.167 4.723 4.556 -0.000 0.000 0.301 115 H C 0.515 175.816 175.328 -0.044 0.000 1.082 115 H CA 1.335 57.355 56.048 -0.047 0.000 1.342 115 H CB 0.337 30.082 29.762 -0.028 0.000 1.389 115 H HN 0.566 nan 8.280 nan 0.000 0.511 116 R N -0.415 120.024 120.500 -0.102 0.000 2.725 116 R HA 0.515 4.855 4.340 -0.000 0.000 0.277 116 R C -1.724 174.522 176.300 -0.089 0.000 0.987 116 R CA -0.974 55.051 56.100 -0.125 0.000 0.901 116 R CB 3.070 33.322 30.300 -0.079 0.000 1.207 116 R HN -0.049 nan 8.270 nan 0.000 0.463 117 V N 1.569 121.450 119.914 -0.055 0.000 2.525 117 V HA 0.493 4.613 4.120 -0.000 0.000 0.299 117 V C -0.681 175.431 176.094 0.030 0.000 1.034 117 V CA -0.567 61.722 62.300 -0.020 0.000 0.863 117 V CB 1.960 33.765 31.823 -0.030 0.000 0.999 117 V HN 0.798 nan 8.190 nan 0.000 0.423 118 S N 2.279 118.025 115.700 0.076 0.000 2.595 118 S HA 0.872 5.342 4.470 -0.000 0.000 0.281 118 S C -0.190 174.478 174.600 0.114 0.000 1.117 118 S CA -0.448 57.801 58.200 0.080 0.000 0.873 118 S CB 2.075 65.313 63.200 0.063 0.000 1.108 118 S HN 1.087 nan 8.310 nan 0.000 0.477 119 A N 2.001 124.862 122.820 0.067 0.000 2.293 119 A HA 0.787 5.107 4.320 -0.000 0.000 0.302 119 A C -0.528 177.054 177.584 -0.004 0.000 1.119 119 A CA -0.529 51.514 52.037 0.010 0.000 0.823 119 A CB 0.143 19.140 19.000 -0.005 0.000 1.097 119 A HN 0.678 nan 8.150 nan 0.000 0.491 120 N N 0.439 119.128 118.700 -0.018 0.000 2.249 120 N HA 0.502 5.242 4.740 -0.000 0.000 0.296 120 N C -0.991 174.527 175.510 0.013 0.000 1.051 120 N CA -0.476 52.557 53.050 -0.028 0.000 0.815 120 N CB 1.939 40.473 38.487 0.077 0.000 1.487 120 N HN 0.700 nan 8.380 nan 0.000 0.475 121 R N 1.459 121.930 120.500 -0.049 0.000 2.480 121 R HA 0.489 4.829 4.340 -0.000 0.000 0.306 121 R C -1.476 174.799 176.300 -0.042 0.000 0.958 121 R CA -0.550 55.563 56.100 0.022 0.000 0.861 121 R CB 1.025 31.322 30.300 -0.005 0.000 1.171 121 R HN 0.486 nan 8.270 nan 0.000 0.445 122 W N 2.248 123.458 121.300 -0.150 0.000 2.666 122 W HA 0.386 5.046 4.660 -0.000 0.000 0.334 122 W C -0.095 176.195 176.519 -0.382 0.000 1.051 122 W CA -0.437 56.701 57.345 -0.346 0.000 1.224 122 W CB 2.250 31.466 29.460 -0.407 0.000 1.405 122 W HN 0.511 nan 8.180 nan 0.000 0.513 123 T N -0.590 113.788 114.554 -0.292 0.000 2.912 123 T HA 0.857 5.207 4.350 -0.000 0.000 0.288 123 T C -1.062 173.305 174.700 -0.554 0.000 1.030 123 T CA -0.615 61.345 62.100 -0.234 0.000 1.020 123 T CB 1.412 70.248 68.868 -0.053 0.000 1.056 123 T HN 0.160 nan 8.240 nan 0.000 0.480 124 F N 0.012 120.045 119.950 0.139 0.000 2.629 124 F HA 0.788 5.315 4.527 -0.000 0.000 0.316 124 F C 0.140 176.129 175.800 0.314 0.000 1.081 124 F CA -1.198 56.928 58.000 0.210 0.000 0.954 124 F CB 2.338 41.462 39.000 0.208 0.000 1.337 124 F HN 0.932 nan 8.300 nan 0.000 0.474 125 R N 0.320 121.106 120.500 0.477 0.000 2.740 125 R HA 0.606 4.946 4.340 -0.000 0.000 0.273 125 R C -1.420 174.766 176.300 -0.190 0.000 0.998 125 R CA -1.125 55.086 56.100 0.185 0.000 0.900 125 R CB 2.000 32.344 30.300 0.072 0.000 1.223 125 R HN 0.716 nan 8.270 nan 0.000 0.466 126 R N 1.747 121.781 120.500 -0.777 0.000 2.347 126 R HA 0.160 4.500 4.340 -0.000 0.000 0.304 126 R C -0.642 175.387 176.300 -0.451 0.000 1.072 126 R CA 0.237 55.702 56.100 -1.058 0.000 0.980 126 R CB 0.824 30.430 30.300 -1.157 0.000 0.986 126 R HN 0.879 nan 8.270 nan 0.000 0.448 127 T N 1.038 115.401 114.554 -0.318 0.000 2.940 127 T HA 0.410 4.760 4.350 -0.000 0.000 0.288 127 T C -1.906 172.706 174.700 -0.148 0.000 1.045 127 T CA -1.821 60.182 62.100 -0.161 0.000 1.018 127 T CB 1.799 70.625 68.868 -0.070 0.000 1.151 127 T HN 0.342 nan 8.240 nan 0.000 0.529 128 P HA 0.138 nan 4.420 nan 0.000 0.221 128 P C 0.901 178.168 177.300 -0.055 0.000 1.145 128 P CA 0.767 63.824 63.100 -0.071 0.000 0.795 128 P CB -0.131 31.542 31.700 -0.045 0.000 0.775 129 A N -1.343 121.452 122.820 -0.042 0.000 2.387 129 A HA 0.582 4.902 4.320 -0.000 0.000 0.234 129 A C 0.963 178.538 177.584 -0.015 0.000 1.253 129 A CA 0.506 52.532 52.037 -0.018 0.000 0.894 129 A CB -0.483 18.518 19.000 0.002 0.000 0.963 129 A HN 0.302 nan 8.150 nan 0.000 0.508 130 G N -2.024 106.743 108.800 -0.056 0.000 2.408 130 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.682 130 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.682 130 G C -0.804 174.061 174.900 -0.057 0.000 1.303 130 G CA -0.742 44.334 45.100 -0.040 0.000 0.966 130 G HN 0.408 nan 8.290 nan 0.000 0.560 131 W N 0.916 122.203 121.300 -0.021 0.000 2.181 131 W HA 0.645 5.305 4.660 -0.000 0.000 0.335 131 W C 1.038 177.575 176.519 0.030 0.000 1.310 131 W CA 0.219 57.558 57.345 -0.009 0.000 1.226 131 W CB 0.613 30.019 29.460 -0.089 0.000 1.155 131 W HN 0.445 nan 8.180 nan 0.000 0.565 132 R N 1.836 122.539 120.500 0.339 0.000 2.740 132 R HA 0.602 4.941 4.340 -0.000 0.000 0.273 132 R C -0.591 175.895 176.300 0.309 0.000 0.998 132 R CA -1.294 54.961 56.100 0.258 0.000 0.900 132 R CB 1.288 31.686 30.300 0.163 0.000 1.223 132 R HN 0.525 nan 8.270 nan 0.000 0.466 133 A N 1.288 124.164 122.820 0.094 0.000 2.462 133 A HA 0.332 4.652 4.320 -0.000 0.000 0.243 133 A C 0.866 178.380 177.584 -0.117 0.000 1.076 133 A CA -0.244 51.624 52.037 -0.281 0.000 0.773 133 A CB 0.434 18.878 19.000 -0.927 0.000 1.010 133 A HN 0.449 nan 8.150 nan 0.000 0.493 134 V N 2.273 122.127 119.914 -0.100 0.000 2.721 134 V HA 0.243 4.363 4.120 -0.000 0.000 0.236 134 V C 1.105 177.300 176.094 0.169 0.000 1.116 134 V CA 1.422 63.775 62.300 0.088 0.000 1.148 134 V CB -0.281 31.575 31.823 0.054 0.000 0.886 134 V HN 0.874 nan 8.190 nan 0.000 0.490 135 R N 0.420 120.942 120.500 0.036 0.000 2.621 135 R HA 0.558 4.898 4.340 -0.000 0.000 0.284 135 R C -0.877 175.374 176.300 -0.083 0.000 0.998 135 R CA -0.614 55.531 56.100 0.074 0.000 0.895 135 R CB 2.005 32.319 30.300 0.023 0.000 1.195 135 R HN 0.243 nan 8.270 nan 0.000 0.450 136 R N 2.679 123.120 120.500 -0.098 0.000 2.599 136 R HA 0.332 4.672 4.340 -0.000 0.000 0.295 136 R C -1.219 174.941 176.300 -0.232 0.000 0.963 136 R CA -0.491 55.300 56.100 -0.515 0.000 0.883 136 R CB 1.699 31.304 30.300 -1.158 0.000 1.171 136 R HN 0.674 nan 8.270 nan 0.000 0.450 137 E N 2.660 122.715 120.200 -0.240 0.000 2.210 137 E HA 0.334 4.684 4.350 -0.000 0.000 0.266 137 E C -1.207 175.333 176.600 -0.100 0.000 0.883 137 E CA -1.011 55.337 56.400 -0.085 0.000 0.761 137 E CB 1.931 31.598 29.700 -0.056 0.000 1.156 137 E HN 0.464 nan 8.360 nan 0.000 0.412 138 N N 0.875 119.567 118.700 -0.015 0.000 2.328 138 N HA 0.805 5.545 4.740 -0.000 0.000 0.299 138 N C -1.507 174.006 175.510 0.005 0.000 1.179 138 N CA -0.715 52.330 53.050 -0.009 0.000 0.793 138 N CB 2.134 40.641 38.487 0.034 0.000 1.366 138 N HN 0.529 nan 8.380 nan 0.000 0.493 139 A N 0.457 123.285 122.820 0.014 0.000 2.589 139 A HA 0.523 4.843 4.320 -0.000 0.000 0.296 139 A C -1.291 176.313 177.584 0.033 0.000 1.062 139 A CA -0.643 51.410 52.037 0.028 0.000 0.686 139 A CB 0.723 19.738 19.000 0.025 0.000 1.282 139 A HN 0.524 nan 8.150 nan 0.000 0.404 140 L N 1.287 122.532 121.223 0.036 0.000 2.426 140 L HA 0.210 4.550 4.340 -0.000 0.000 0.271 140 L C -0.032 176.857 176.870 0.031 0.000 1.169 140 L CA -0.114 54.744 54.840 0.029 0.000 0.836 140 L CB 0.550 42.622 42.059 0.021 0.000 1.112 140 L HN 0.636 nan 8.230 nan 0.000 0.465 141 L N 3.948 125.193 121.223 0.037 0.000 2.480 141 L HA 0.075 4.415 4.340 -0.000 0.000 0.243 141 L C 0.209 177.093 176.870 0.023 0.000 1.315 141 L CA -0.041 54.824 54.840 0.042 0.000 1.231 141 L CB -0.430 41.672 42.059 0.070 0.000 1.444 141 L HN 0.669 nan 8.230 nan 0.000 0.409 142 D N -0.981 119.429 120.400 0.017 0.000 2.501 142 D HA 0.175 4.815 4.640 -0.000 0.000 0.224 142 D C 1.223 177.529 176.300 0.010 0.000 1.202 142 D CA 0.302 54.307 54.000 0.008 0.000 0.829 142 D CB 0.871 41.672 40.800 0.002 0.000 1.023 142 D HN 0.338 nan 8.370 nan 0.000 0.499 143 G N 0.571 109.380 108.800 0.015 0.000 2.213 143 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.226 143 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.226 143 G C 0.431 175.339 174.900 0.013 0.000 0.992 143 G CA 0.159 45.267 45.100 0.013 0.000 0.632 143 G HN 0.889 nan 8.290 nan 0.000 0.511 144 S N 0.584 116.293 115.700 0.014 0.000 2.558 144 S HA 0.555 5.025 4.470 -0.000 0.000 0.288 144 S C 1.749 176.358 174.600 0.015 0.000 1.318 144 S CA 0.685 58.893 58.200 0.014 0.000 1.056 144 S CB 1.627 64.837 63.200 0.017 0.000 0.853 144 S HN 1.803 nan 8.310 nan 0.000 0.505 145 A N 3.677 126.504 122.820 0.013 0.000 1.930 145 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 145 A C 2.427 180.019 177.584 0.013 0.000 1.175 145 A CA 1.507 53.551 52.037 0.012 0.000 0.627 145 A CB -1.525 17.481 19.000 0.009 0.000 0.815 145 A HN 1.433 nan 8.150 nan 0.000 0.443 146 A N -0.064 122.764 122.820 0.013 0.000 1.933 146 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 146 A C 2.469 180.061 177.584 0.013 0.000 1.175 146 A CA 1.992 54.036 52.037 0.012 0.000 0.628 146 A CB -0.905 18.104 19.000 0.015 0.000 0.814 146 A HN 0.995 nan 8.150 nan 0.000 0.444 147 A N -0.135 122.696 122.820 0.018 0.000 1.898 147 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 147 A C 2.239 179.834 177.584 0.017 0.000 1.181 147 A CA 1.430 53.479 52.037 0.020 0.000 0.620 147 A CB -0.460 18.559 19.000 0.031 0.000 0.819 147 A HN 0.544 nan 8.150 nan 0.000 0.442 148 R N -0.511 120.002 120.500 0.021 0.000 2.096 148 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 148 R C 2.425 178.731 176.300 0.011 0.000 1.127 148 R CA 1.203 57.315 56.100 0.020 0.000 0.968 148 R CB -0.467 29.846 30.300 0.021 0.000 0.861 148 R HN 0.514 nan 8.270 nan 0.000 0.440 149 A N 1.237 124.062 122.820 0.009 0.000 1.969 149 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 149 A C 2.165 179.750 177.584 0.002 0.000 1.169 149 A CA 1.000 53.040 52.037 0.006 0.000 0.635 149 A CB -0.437 18.567 19.000 0.007 0.000 0.810 149 A HN 0.171 nan 8.150 nan 0.000 0.445 150 L N -0.761 120.461 121.223 -0.002 0.000 2.083 150 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 150 L C 2.316 179.177 176.870 -0.015 0.000 1.083 150 L CA 1.001 55.836 54.840 -0.009 0.000 0.752 150 L CB -0.459 41.590 42.059 -0.015 0.000 0.899 150 L HN 0.376 nan 8.230 nan 0.000 0.433 151 L N -0.598 120.612 121.223 -0.022 0.000 2.313 151 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 151 L C 1.454 178.314 176.870 -0.016 0.000 1.119 151 L CA 0.012 54.830 54.840 -0.037 0.000 0.809 151 L CB -0.372 41.656 42.059 -0.051 0.000 0.933 151 L HN 0.406 nan 8.230 nan 0.000 0.449 152 Q N 0.181 119.979 119.800 -0.004 0.000 2.394 152 Q HA 0.282 4.622 4.340 -0.000 0.000 0.248 152 Q C -0.231 175.771 176.000 0.003 0.000 0.992 152 Q CA -0.226 55.578 55.803 0.003 0.000 0.888 152 Q CB 0.570 29.312 28.738 0.006 0.000 1.257 152 Q HN 0.044 nan 8.270 nan 0.000 0.462 153 F N 0.000 119.953 119.950 0.004 0.000 2.286 153 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 153 F CA 0.000 58.003 58.000 0.005 0.000 1.383 153 F CB 0.000 39.002 39.000 0.004 0.000 1.145 153 F HN 0.000 nan 8.300 nan 0.000 0.574